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tests/regression/Filling/FillSurface/post/tensid.data
rdf9f20 r4fc0ea 1 1 # ATOMDATA Id name resName chainID x=3 type neighbors=4 charge 2 2 # Box 20 0 0 0 20 0 0 0 20 3 1 NA SLES 1 9.1764 5 -10.7206 41.8682NA 0 0 0 0 14 2 S SLES 1 7.2847 1 -7.61138 41.5453SL 3 4 5 6 1.335 3 OS1 SLES 1 7.8436 1 -8.5181 40.2519OSL 2 7 0 0 -0.286 4 OS2 SLES 1 6.43972 -8.4912 42.3259O2L 2 0 0 0 -0.657 5 OS3 SLES 1 8.4548 9 -7.24267 42.3143 O2L 2 0 0 0 -0.658 6 OS4 SLES 1 6.543 7 -6.4181 41.1692O2L 2 0 0 0 -0.659 7 C2 SLES 1 7.2807 3 -7.99677 38.9745CC32A 3 8 9 10 -0.1110 8 H2A SLES 1 6.15622 -7.96926 39.018HCA2 7 0 0 0 0.0911 9 H2B SLES 1 7.6648 6 -6.95112 38.8154HCA2 7 0 0 0 0.0912 10 C1 SLES 1 7.75176 -8.93601 37.7655CC32A 7 11 12 13 -0.0113 11 H1B SLES 1 7.44868 -9.98985 37.9639HCA2 10 0 0 0 0.0914 12 H1A SLES 1 8.861 2 -8.89454 37.6626 HCA2 10 0 0 0 0.0915 13 O1 SLES 1 7.24829 -8.69464 36.3994OC30A 10 14 0 0 -0.3416 14 C2 SLES 1 6.6780 5 -7.39419 36.1421CC32A 13 15 16 17 -0.0117 15 H2A SLES 1 5.8336 -7.37258 36.8585HCA2 14 0 0 0 0.0918 16 H2B SLES 1 7.4747 1 -6.70687 36.5058HCA2 14 0 0 0 0.0919 17 C1 SLES 1 6.18122 -6.92479 34.7385 CC32A 14 18 19 20 -0.0120 18 H1B SLES 1 5.1041 8 -7.17342 34.6193HCA2 17 0 0 0 0.0921 19 H1A SLES 1 6.30332 -5.82623 34.6556HCA2 17 0 0 0 0.0922 20 O1 SLES 1 6.70488 -7.46004 33.4806OC30A 17 21 0 0 -0.3423 21 C1 SLES 1 6.6804 6 -6.52004 32.3449CTL2 20 22 23 24 -0.1824 22 H11 SLES 1 6.0813 9 -5.64588 32.6582HAL2 21 0 0 0 0.0925 23 H12 SLES 1 7.74701 -6.21896 32.2894HAL2 21 0 0 0 0.0926 24 C2 SLES 1 6.19027 -7.01839 30.9281CTL2 21 25 26 27 -0.1827 25 H21 SLES 1 5.8737 1 -8.08263 31.0054HAL2 24 0 0 0 0.0928 26 H22 SLES 1 7.0397 3 -6.96501 30.2124HAL2 24 0 0 0 0.0929 27 C3 SLES 1 4.9668 5 -6.14774 30.3592CTL2 24 28 29 30 -0.1830 28 H31 SLES 1 4.02485 -6.72841 30.4765HAL2 27 0 0 0 0.0931 29 H32 SLES 1 4.8722 6 -5.22149 30.9603HAL2 27 0 0 0 0.0932 30 C4 SLES 1 5.1420 8 -5.75521 28.8336CTL2 27 31 32 33 -0.1833 31 H41 SLES 1 4.5050 2 -6.42157 28.2153HAL2 30 0 0 0 0.0934 32 H42 SLES 1 6.1997 7 -5.9182 28.534HAL2 30 0 0 0 0.0935 33 C5 SLES 1 4.74859 -4.23727 28.5406CTL2 30 34 35 36 -0.1836 34 H51 SLES 1 4.1285 5 -3.85424 29.381HAL2 33 0 0 0 0.0937 35 H52 SLES 1 5.6776 1 -3.62434 28.4938HAL2 33 0 0 0 0.0938 36 C6 SLES 1 3.94911 -4.05916 27.1951CTL2 33 37 38 39 -0.1839 37 H61 SLES 1 2.92085 -4.46436 27.3277HAL2 36 0 0 0 0.0940 38 H62 SLES 1 3.8622 8 -2.97113 26.9668 HAL2 36 0 0 0 0.0941 39 C7 SLES 1 4.62845 -4.77913 25.9874CTL2 36 40 41 42 -0.1842 40 H71 SLES 1 4.3627 2 -5.85918 26.0128 HAL2 39 0 0 0 0.0943 41 H72 SLES 1 5.73347 -4.69477 26.0882 HAL2 39 0 0 0 0.0944 42 C8 SLES 1 4.1994 3 -4.18735 24.6217CTL2 39 43 44 45 -0.1845 43 H81 SLES 1 3.09242 -4.06157 24.6109HAL2 42 0 0 0 0.0946 44 H82 SLES 1 4.661 3 -3.18114 24.4999HAL2 42 0 0 0 0.0947 45 C9 SLES 1 4.6185 6 -5.08448 23.4301 CTL2 42 46 47 48 -0.1848 46 H91 SLES 1 4.18057 -6.09914 23.5679HAL2 45 0 0 0 0.0949 47 H92 SLES 1 5.7271 7 -5.18676 23.4253HAL2 45 0 0 0 0.0950 48 C10 SLES 1 4.1581 3 -4.51755 22.0663CTL2 45 49 50 51 -0.1851 49 H10 SLES 1 3.0471 5 -4.43705 22.0623HAL2 48 0 0 0 0.0952 50 H10 SLES 1 4.5776 4 -3.49408 21.9376HAL2 48 0 0 0 0.0953 51 C11 SLES 1 4.60617 -5.40262 20.8731CTL2 48 52 53 54 -0.1854 52 H11 SLES 1 4.1784 8 -6.42308 21.0029HAL2 51 0 0 0 0.0955 53 H11 SLES 1 5.7161 6 -5.49487 20.8918HAL2 51 0 0 0 0.0956 54 C12 SLES 1 4.17382 -4.85188 19.4895CTL3 51 55 56 57 -0.2757 55 H12 SLES 1 3.5315 6 -5.59161 18.9626HAL3 54 0 0 0 0.0958 56 H12 SLES 1 5.0669 6 -4.64552 18.8593HAL3 54 0 0 0 0.0959 57 H12 SLES 1 3.5999 8 -3.90737 19.6109HAL3 54 0 0 0 0.0960 58 NA SLES 1 -18.396 6 -8.88801 39.1746NA 0 0 0 0 161 59 S SLES 1 -19.5052 -5.71846 37.734SL 60 61 62 63 1.3362 60 OS1 SLES 1 -18.347 5 -6.71661 37.048OSL 59 64 0 0 -0.2863 61 OS2 SLES 1 -20.7063 -6.51688 37.866O2L 59 0 0 0 -0.6564 62 OS3 SLES 1 -19.0043 -5.36241 39.0451 O2L 59 0 0 0 -0.6565 63 OS4 SLES 1 -19.792 1 -4.51474 36.9704O2L 59 0 0 0 -0.6566 64 C2 SLES 1 -17.9991 -6.23897 35.6802CC32A 60 65 66 67 -0.1167 65 H2A SLES 1 -18.92 2 -6.15876 35.0406HCA2 64 0 0 0 0.0968 66 H2B SLES 1 -17.5263 -5.22152 35.7668HCA2 64 0 0 0 0.0969 67 C1 SLES 1 -16.964 2 -7.26115 35.0095CC32A 64 68 69 70 -0.0170 68 H1B SLES 1 -17.396 2 -8.28833 35.003 HCA2 67 0 0 0 0.0971 69 H1A SLES 1 -16.013 3 -7.27502 35.5915HCA2 67 0 0 0 0.0972 70 O1 SLES 1 -16.534 4 -7.07016 33.6107OC30A 67 71 0 0 -0.3473 71 C2 SLES 1 -16.7484 -5.76089 33.0427CC32A 70 72 73 74 -0.0174 72 H2A SLES 1 -17.8497 -5.66347 33.1097HCA2 71 0 0 0 0.0975 73 H2B SLES 1 -16.2824 -5.09171 33.8006 HCA2 71 0 0 0 0.0976 74 C1 SLES 1 -16.2754 -5.3447 31.6143CC32A 71 75 76 77 -0.0177 75 H1B SLES 1 -17.081 9 -5.55072 30.8773HCA2 74 0 0 0 0.0978 76 H1A SLES 1 -16.054 -4.25866 31.6041HCA2 74 0 0 0 0.0979 77 O1 SLES 1 -15.1419 -5.96881 30.9299OC30A 74 78 0 0 -0.3480 78 C1 SLES 1 -14.419 6 -5.09017 29.9917CTL2 77 79 80 81 -0.1881 79 H11 SLES 1 -15.026 3 -4.17463 29.8697 HAL2 78 0 0 0 0.0982 80 H12 SLES 1 -13.5136 -4.84061 30.5818HAL2 78 0 0 0 0.0983 81 C2 SLES 1 -13.9988 -5.64039 28.5717CTL2 78 82 83 84 -0.1884 82 H21 SLES 1 -14.370 1 -6.68376 28.4604HAL2 81 0 0 0 0.0985 83 H22 SLES 1 -12.8889 -5.66318 28.5072HAL2 81 0 0 0 0.0986 84 C3 SLES 1 -14.5779 -4.74709 27.3695CTL2 81 85 86 87 -0.1887 85 H31 SLES 1 -15.4401 -5.27786 26.9079 HAL2 84 0 0 0 0.0988 86 H32 SLES 1 -14.9498 -3.78697 27.7795HAL2 84 0 0 0 0.0989 87 C4 SLES 1 -13.500 2 -4.44421 26.2475CTL2 84 88 89 90 -0.1890 88 H41 SLES 1 -13.685 2 -5.11314 25.3812HAL2 87 0 0 0 0.0991 89 H42 SLES 1 -12.48 7 -4.67014 26.6442HAL2 87 0 0 0 0.0992 90 C5 SLES 1 -13.53 7 -2.9278 25.7536CTL2 87 91 92 93 -0.1893 91 H51 SLES 1 -14.5085 -2.47333 26.0486HAL2 90 0 0 0 0.0994 92 H52 SLES 1 -12.725 1 -2.36052 26.2635HAL2 90 0 0 0 0.0995 93 C6 SLES 1 -13.360 3 -2.78554 24.1948CTL2 90 94 95 96 -0.1896 94 H61 SLES 1 -14.288 7 -3.13659 23.6909HAL2 93 0 0 0 0.0997 95 H62 SLES 1 -13.2197 -1.70834 23.9432HAL2 93 0 0 0 0.0998 96 C7 SLES 1 -12.1448 -3.59825 23.6467CTL2 93 97 98 99 -0.1899 97 H71 SLES 1 -12.4454 -4.66242 23.5245 HAL2 96 0 0 0 0.09100 98 H72 SLES 1 -11.3161 -3.55835 24.3883 HAL2 96 0 0 0 0.09101 99 C8 SLES 1 -11.63 2 -3.06102 22.2873CTL2 96 100 101 102 -0.18102 100 H81 SLES 1 -12.5017 -2.88644 21.6132HAL2 99 0 0 0 0.09103 101 H82 SLES 1 -11.122 -2.08442 22.451HAL2 99 0 0 0 0.09104 102 C9 SLES 1 -10.646 1 -4.03793 21.5988CTL2 99 103 104 105 -0.18105 103 H91 SLES 1 -11.147 1 -5.02319 21.4623HAL2 102 0 0 0 0.09106 104 H92 SLES 1 -9.76412 -4.18997 22.261HAL2 102 0 0 0 0.09107 105 C10 SLES 1 -10.161 2 -3.52397 20.2226 CTL2 102 106 107 108 -0.18108 106 H10 SLES 1 -11.041 3 -3.39402 19.5522HAL2 105 0 0 0 0.09109 107 H10 SLES 1 -9.679 8 -2.52862 20.3551HAL2 105 0 0 0 0.09110 108 C11 SLES 1 -9.1503 6 -4.49024 19.5499CTL2 105 109 110 111 -0.18111 109 H11 SLES 1 -9.6387 6 -5.48217 19.4133HAL2 108 0 0 0 0.09112 110 H11 SLES 1 -8.2806 9 -4.63108 20.2316HAL2 108 0 0 0 0.09113 111 C12 SLES 1 -8.6323 1 -3.99474 18.1749 CTL3 108 112 113 114 -0.27114 112 H12 SLES 1 -8.8809 8 -4.73179 17.3797HAL3 111 0 0 0 0.09115 113 H12 SLES 1 -7.5282 -3.86235 18.2027HAL3 111 0 0 0 0.09116 114 H12 SLES 1 -9.0995 2 -3.02033 17.9134HAL3 111 0 0 0 0.09117 115 NA SLES 1 -9.57901 23.0156 36.4775NA 0 0 0 0 1118 116 S SLES 1 -10.7404 24.6138 33.4038 SL 117 118 119 120 1.33119 117 OS1 SLES 1 -9.8505 3 23.195 33.4552 OSL 116 121 0 0 -0.28120 118 OS2 SLES 1 -11.937 3 24.3736 34.1831O2L 116 0 0 0 -0.65121 119 OS3 SLES 1 -9.9270 8 25.623 34.0493 O2L 116 0 0 0 -0.65122 120 OS4 SLES 1 -11.100 8 25.0509 32.0646O2L 116 0 0 0 -0.65123 121 C2 SLES 1 -9.78852 22.5753 32.1016CC32A 117 122 123 124 -0.11124 122 H2A SLES 1 -10.824 2 22.4111 31.6922HCA2 121 0 0 0 0.09125 123 H2B SLES 1 -9.23156 23.2716 31.4151HCA2 121 0 0 0 0.09126 124 C1 SLES 1 -9.0161 7 21.1751 32.1947CC32A 121 125 126 127 -0.01127 125 H1B SLES 1 -9.5159 6 20.5154 32.9409HCA2 124 0 0 0 0.09128 126 H1A SLES 1 -7.96133 21.3439 32.514HCA2 124 0 0 0 0.09129 127 O1 SLES 1 -8.90421 20.3094 31.0048OC30A 124 128 0 0 -0.34130 128 C2 SLES 1 -9.14105 20.9357 29.7264CC32A 127 129 130 131 -0.01131 129 H2A SLES 1 -10.187 21.2832 29.836HCA2 128 0 0 0 0.09132 130 H2B SLES 1 -8.4640 2 21.8187 29.7629HCA2 128 0 0 0 0.09133 131 C1 SLES 1 -8.97665 20.2053 28.3564CC32A 128 132 133 134 -0.01134 132 H1B SLES 1 -9.94367 19.7447 28.0584HCA2 131 0 0 0 0.09135 133 H1A SLES 1 -8.68054 20.9415 27.5825HCA2 131 0 0 0 0.09136 134 O1 SLES 1 -8.08119 19.0647 28.1566 OC30A 131 135 0 0 -0.34137 135 C1 SLES 1 -7.52707 18.938 26.7961CTL2 134 136 137 138 -0.18138 136 H11 SLES 1 -8.0732 9 19.6523 26.1539HAL2 135 0 0 0 0.09139 137 H12 SLES 1 -6.49374 19.3132 26.9468HAL2 135 0 0 0 0.09140 138 C2 SLES 1 -7.48584 17.5214 26.0976CTL2 135 139 140 141 -0.18141 139 H21 SLES 1 -7.95184 16.7687 26.7721HAL2 138 0 0 0 0.09142 140 H22 SLES 1 -6.4252 1 17.228 25.9379HAL2 138 0 0 0 0.09143 141 C3 SLES 1 -8.25396 17.5083 24.6875CTL2 138 142 143 144 -0.18144 142 H31 SLES 1 -9.23713 17.0033 24.8164HAL2 141 0 0 0 0.09145 143 H32 SLES 1 -8.44724 18.5529 24.3716HAL2 141 0 0 0 0.09146 144 C4 SLES 1 -7.4413 3 16.7677 23.5459CTL2 141 145 146 147 -0.18147 145 H41 SLES 1 -7.87043 15.7547 23.3983HAL2 144 0 0 0 0.09148 146 H42 SLES 1 -6.38471 16.6482 23.8689HAL2 144 0 0 0 0.09149 147 C5 SLES 1 -7.47328 17.5555 22.1591 CTL2 144 148 149 150 -0.18150 148 H51 SLES 1 -8.3136 9 18.2842 22.1747HAL2 147 0 0 0 0.09151 149 H52 SLES 1 -6.5251 18.1292 22.046 HAL2 147 0 0 0 0.09152 150 C6 SLES 1 -7.6473 1 16.6034 20.9163CTL2 147 151 152 153 -0.18153 151 H61 SLES 1 -8.69051 16.2155 20.8997HAL2 150 0 0 0 0.09154 152 H62 SLES 1 -7.48554 17.1926 19.9834HAL2 150 0 0 0 0.09155 153 C7 SLES 1 -6.65564 15.3974 20.934CTL2 150 154 155 156 -0.18156 154 H71 SLES 1 -7.05721 14.6074 21.6067HAL2 153 0 0 0 0.09157 155 H72 SLES 1 -5.67877 15.7355 21.346HAL2 153 0 0 0 0.09158 156 C8 SLES 1 -6.42746 14.7917 19.5267CTL2 153 157 158 159 -0.18159 157 H81 SLES 1 -7.4122 4 14.6623 19.0218HAL2 156 0 0 0 0.09160 158 H82 SLES 1 -5.8199 6 15.5008 18.9195HAL2 156 0 0 0 0.09161 159 C9 SLES 1 -5.7033 1 13.4231 19.5818CTL2 156 160 161 162 -0.18162 160 H91 SLES 1 -6.2965 3 12.7236 20.2135HAL2 159 0 0 0 0.09163 161 H92 SLES 1 -4.70767 13.5585 20.0612HAL2 159 0 0 0 0.09164 162 C10 SLES 1 -5.50789 12.7954 18.1814CTL2 159 163 164 165 -0.18165 163 H10 SLES 1 -6.50526 12.6382 17.7109HAL2 162 0 0 0 0.09166 164 H10 SLES 1 -4.9338 1 13.5038 17.5422HAL2 162 0 0 0 0.09167 165 C11 SLES 1 -4.75511 11.4396 18.2377CTL2 162 166 167 168 -0.18168 166 H11 SLES 1 -5.3366 6 10.7325 18.8725HAL2 165 0 0 0 0.09169 167 H11 SLES 1 -3.7660 8 11.5985 18.7251HAL2 165 0 0 0 0.09170 168 C12 SLES 1 -4.52865 10.7922 16.847CTL3 165 169 170 171 -0.27171 169 H12 SLES 1 -5.00853 9.78958 16.8046HAL3 168 0 0 0 0.09172 170 H12 SLES 1 -3.4406 2 10.673 16.6487HAL3 168 0 0 0 0.09173 171 H12 SLES 1 -4.9668 6 11.4288 16.0477HAL3 168 0 0 0 0.09174 172 NA SLES 1 25.880 7 18.0046 30.9533NA 0 0 0 0 1175 173 S SLES 1 23.3125 20.2822 29.7014SL 174 175 176 177 1.33176 174 OS1 SLES 1 23.569 8 18.7328 29.1177OSL 173 178 0 0 -0.28177 175 OS2 SLES 1 23.0417 20.1454 31.1175O2L 173 0 0 0 -0.65178 176 OS3 SLES 1 24.555 6 20.9982 29.5048O2L 173 0 0 0 -0.65179 177 OS4 SLES 1 22.2228 20.9963 29.0555O2L 173 0 0 0 -0.65180 178 C2 SLES 1 22.4784 18.3468 28.1795CC32A 174 179 180 181 -0.11181 179 H2A SLES 1 21.473 2 18.4512 28.6753HCA2 178 0 0 0 0.09182 180 H2B SLES 1 22.516 9 19.0302 27.2863HCA2 178 0 0 0 0.09183 181 C1 SLES 1 22.6945 16.8306 27.7104CC32A 178 182 183 184 -0.01184 182 H1B SLES 1 22.7452 16.1619 28.6004HCA2 181 0 0 0 0.09185 183 H1A SLES 1 23.6483 16.7421 27.1398HCA2 181 0 0 0 0.09186 184 O1 SLES 1 21.692 1 16.1698 26.8523OC30A 181 185 0 0 -0.34187 185 C2 SLES 1 20.7733 17.0336 26.1505 CC32A 184 186 187 188 -0.01188 186 H2A SLES 1 20.2637 17.5487 26.9882HCA2 185 0 0 0 0.09189 187 H2B SLES 1 21.457 6 17.7545 25.6491HCA2 185 0 0 0 0.09190 188 C1 SLES 1 19.708 7 16.5239 25.1287CC32A 185 189 190 191 -0.01191 189 H1B SLES 1 18.754 1 16.3099 25.657HCA2 188 0 0 0 0.09192 190 H1A SLES 1 19.525 5 17.3095 24.3686HCA2 188 0 0 0 0.09193 191 O1 SLES 1 19.857 8 15.2845 24.3642OC30A 188 192 0 0 -0.34194 192 C1 SLES 1 19.2025 15.284 23.0434CTL2 191 193 194 195 -0.18195 193 H11 SLES 1 18.564 9 16.1853 22.9956HAL2 192 0 0 0 0.09196 194 H12 SLES 1 20.0723 15.4274 22.3695HAL2 192 0 0 0 0.09197 195 C2 SLES 1 18.3712 14.0216 22.5835CTL2 192 196 197 198 -0.18198 196 H21 SLES 1 18.3688 13.2685 23.403HAL2 195 0 0 0 0.09199 197 H22 SLES 1 18.867 7 13.5644 21.6997HAL2 195 0 0 0 0.09200 198 C3 SLES 1 16.8546 14.3885 22.2044CTL2 195 199 200 201 -0.18201 199 H31 SLES 1 16.1864 14.0634 23.0327HAL2 198 0 0 0 0.09202 200 H32 SLES 1 16.762 9 15.4885 22.1055HAL2 198 0 0 0 0.09203 201 C4 SLES 1 16.370 8 13.7088 20.8568CTL2 198 202 203 204 -0.18204 202 H41 SLES 1 15.734 1 12.8337 21.1038HAL2 201 0 0 0 0.09205 203 H42 SLES 1 17.256 3 13.3402 20.2955HAL2 201 0 0 0 0.09206 204 C5 SLES 1 15.5465 14.7083 19.926CTL2 201 205 206 207 -0.18207 205 H51 SLES 1 15.197 1 15.5692 20.5376HAL2 204 0 0 0 0.09208 206 H52 SLES 1 16.220 6 15.1037 19.1322HAL2 204 0 0 0 0.09209 207 C6 SLES 1 14.299 6 14.0266 19.2464CTL2 204 208 209 210 -0.18210 208 H61 SLES 1 13.5169 13.8504 20.018HAL2 207 0 0 0 0.09211 209 H62 SLES 1 13.878 3 14.7217 18.483HAL2 207 0 0 0 0.09212 210 C7 SLES 1 14.651 5 12.6695 18.5588CTL2 207 211 212 213 -0.18213 211 H71 SLES 1 14.68 11.8685 19.3304HAL2 210 0 0 0 0.09214 212 H72 SLES 1 15.664 1 12.7441 18.1034HAL2 210 0 0 0 0.09215 213 C8 SLES 1 13.632 2 12.2747 17.4612CTL2 210 214 215 216 -0.18216 214 H81 SLES 1 12.5996 12.4191 17.8541HAL2 213 0 0 0 0.09217 215 H82 SLES 1 13.7636 12.9477 16.5834HAL2 213 0 0 0 0.09218 216 C9 SLES 1 13.797 7 10.8045 17.0012CTL2 213 217 218 219 -0.18219 217 H91 SLES 1 13.6955 10.134 17.8845HAL2 216 0 0 0 0.09220 218 H92 SLES 1 14.8204 10.6681 16.583HAL2 216 0 0 0 0.09221 219 C10 SLES 1 12.7567 10.3934 15.9331CTL2 216 220 221 222 -0.18222 220 H10 SLES 1 11.7339 10.5075 16.3593HAL2 219 0 0 0 0.09223 221 H10 SLES 1 12.8433 11.0774 15.0587 HAL2 219 0 0 0 0.09224 222 C11 SLES 1 12.944 8 8.92997 15.4525CTL2 219 223 224 225 -0.18225 223 H11 SLES 1 12.8504 8.24941 16.3294HAL2 222 0 0 0 0.09226 224 H11 SLES 1 13.9748 8.81624 15.0438HAL2 222 0 0 0 0.09227 225 C12 SLES 1 11.9259 8.49238 14.3685 CTL3 222 226 227 228 -0.27228 226 H12 SLES 1 11.3349 7.61943 14.7235HAL3 225 0 0 0 0.09229 227 H12 SLES 1 12.455 8 8.20511 13.4335HAL3 225 0 0 0 0.09230 228 H12 SLES 1 11.2253 9.32418 14.1374 HAL3 225 0 0 0 0.09231 229 NA SLES 1 31.786 2 -18.4893 24.4922 NA 0 0 0 0 1232 230 S SLES 1 30.19 5 -15.6206 26.1012 SL 231 232 233 234 1.33233 231 OS1 SLES 1 29.842 1 -16.1533 24.5523OSL 230 235 0 0 -0.28234 232 OS2 SLES 1 29.9438 -16.74 26.9851O2L 230 0 0 0 -0.65235 233 OS3 SLES 1 31.606 6 -15.298 26.1043O2L 230 0 0 0 -0.65236 234 OS4 SLES 1 29.4227 -14.4663 26.532O2L 230 0 0 0 -0.65237 235 C2 SLES 1 28.652 4 -15.4331 24.0173CC32A 231 236 237 238 -0.11238 236 H2A SLES 1 27.7748 -15.544 24.7136HCA2 235 0 0 0 0.09239 237 H2B SLES 1 28.9079 -14.3412 23.9241 HCA2 235 0 0 0 0.09240 238 C1 SLES 1 28.277 6 -16.0258 22.5771 CC32A 235 239 240 241 -0.01241 239 H1B SLES 1 28.110 2 -17.125 22.6514HCA2 238 0 0 0 0.09242 240 H1A SLES 1 29.1105 -15.8369 21.8604HCA2 238 0 0 0 0.09243 241 O1 SLES 1 27.072 1 -15.5509 21.8706OC30A 238 242 0 0 -0.34244 242 C2 SLES 1 26.511 8 -14.2992 22.32CC32A 241 243 244 245 -0.01245 243 H2A SLES 1 26.2582 -14.5308 23.373HCA2 242 0 0 0 0.09246 244 H2B SLES 1 27.395 1 -13.6218 22.3043HCA2 242 0 0 0 0.09247 245 C1 SLES 1 25.298 3 -13.5942 21.6359 CC32A 242 246 247 248 -0.01248 246 H1B SLES 1 24.3516 -13.9318 22.1113HCA2 245 0 0 0 0.09249 247 H1A SLES 1 25.390 4 -12.4975 21.7676HCA2 245 0 0 0 0.09250 248 O1 SLES 1 24.952 7 -13.7787 20.2255OC30A 245 249 0 0 -0.34251 249 C1 SLES 1 24.296 5 -12.6225 19.588CTL2 248 250 251 252 -0.18252 250 H11 SLES 1 24.034 6 -11.9118 20.3928 HAL2 249 0 0 0 0.09253 251 H12 SLES 1 25.1331 -12.1971 18.9962HAL2 249 0 0 0 0.09254 252 C2 SLES 1 23.0425 -12.8518 18.6546CTL2 249 253 254 255 -0.18255 253 H21 SLES 1 22.7921 -13.9362 18.6404HAL2 252 0 0 0 0.09256 254 H22 SLES 1 23.3035 -12.5471 17.6175HAL2 252 0 0 0 0.09257 255 C3 SLES 1 21.7553 -12.023 19.1389CTL2 252 256 257 258 -0.18258 256 H31 SLES 1 21.0445 -12.7186 19.638HAL2 255 0 0 0 0.09259 257 H32 SLES 1 22.0719 -11.2673 19.8851HAL2 255 0 0 0 0.09260 258 C4 SLES 1 21.007 -11.2894 17.9497CTL2 255 259 260 261 -0.18261 259 H41 SLES 1 20.10 2 -11.8728 17.68HAL2 258 0 0 0 0.09262 260 H42 SLES 1 21.673 7 -11.2616 17.0609 HAL2 258 0 0 0 0.09263 261 C5 SLES 1 20.5763 -9.79906 18.3212CTL2 258 262 263 264 -0.18264 262 H51 SLES 1 20.5909 -9.68191 19.4273 HAL2 261 0 0 0 0.09265 263 H52 SLES 1 21.3197 -9.08905 17.8921HAL2 261 0 0 0 0.09266 264 C6 SLES 1 19.1424 -9.42358 17.7879CTL2 261 265 266 267 -0.18267 265 H61 SLES 1 18.378 2 -9.96227 18.3918HAL2 264 0 0 0 0.09268 266 H62 SLES 1 18.979 9 -8.32909 17.9261HAL2 264 0 0 0 0.09269 267 C7 SLES 1 18.944 6 -9.78033 16.2806 CTL2 264 268 269 270 -0.18270 268 H71 SLES 1 18.703 6 -10.8629 16.1927HAL2 267 0 0 0 0.09271 269 H72 SLES 1 19.896 4 -9.59481 15.7347HAL2 267 0 0 0 0.09272 270 C8 SLES 1 17.812 9 -8.95735 15.6162CTL2 267 271 272 273 -0.18273 271 H81 SLES 1 16.921 -8.95907 16.284HAL2 270 0 0 0 0.09274 272 H82 SLES 1 18.1515 -7.90296 15.497HAL2 270 0 0 0 0.09275 273 C9 SLES 1 17.4083 -9.51894 14.2301CTL2 270 274 275 276 -0.18276 274 H91 SLES 1 17.09 8 -10.5823 14.3456HAL2 273 0 0 0 0.09277 275 H92 SLES 1 18.293 1 -9.49085 13.5549HAL2 273 0 0 0 0.09278 276 C10 SLES 1 16.2515 -8.72404 13.5794CTL2 273 277 278 279 -0.18279 277 H10 SLES 1 15.358 8 -8.77159 14.2438HAL2 276 0 0 0 0.09280 278 H10 SLES 1 16.5527 -7.65624 13.4838HAL2 276 0 0 0 0.09281 279 C11 SLES 1 15.869 7 -9.27028 12.178CTL2 276 280 281 282 -0.18282 280 H11 SLES 1 15.5627 -10.3363 12.28HAL2 279 0 0 0 0.09283 281 H11 SLES 1 16.7 7 -9.23746 11.5228HAL2 279 0 0 0 0.09284 282 C12 SLES 1 14.7231 -8.48356 11.4917CTL3 279 283 284 285 -0.27285 283 H12 SLES 1 13.865 2 -9.15854 11.2781HAL3 282 0 0 0 0.09286 284 H12 SLES 1 15.0759 -8.0443 10.5326HAL3 282 0 0 0 0.09287 285 H12 SLES 1 14.370 6 -7.65996 12.1501HAL3 282 0 0 0 0.09288 286 NA SLES 1 0.219584 -39.4918 19.8098NA 0 0 0 0 1289 287 S SLES 1 -1.53923 -36.919 21.7171SL 288 289 290 291 1.33290 288 OS1 SLES 1 -0.7318 7 -36.6426 20.2751OSL 287 292 0 0 -0.28291 289 OS2 SLES 1 -2.53461 -37.9338 21.4397O2L 287 0 0 0 -0.65292 290 OS3 SLES 1 -0.55076 8 -37.4381 22.6391O2L 287 0 0 0 -0.65293 291 OS4 SLES 1 -2.1766 8 -35.7424 22.286O2L 287 0 0 0 -0.65294 292 C2 SLES 1 -1.0137 8 -35.2652 19.7815CC32A 288 293 294 295 -0.11295 293 H2A SLES 1 -2.12265 -35.0971 19.6851HCA2 292 0 0 0 0.09296 294 H2B SLES 1 -0.59662 6 -34.528 20.5223HCA2 292 0 0 0 0.09297 295 C1 SLES 1 -0.310107 -35.0582 18.3575CC32A 292 296 297 298 -0.01298 296 H1B SLES 1 -0.65615 4 -35.843 17.646HCA2 295 0 0 0 0.09299 297 H1A SLES 1 0.79687 4 -35.1349 18.4664HCA2 295 0 0 0 0.09300 298 O1 SLES 1 -0.51777 -33.8073 17.6026OC30A 295 299 0 0 -0.34301 299 C2 SLES 1 -1.01189 -32.6764 18.3507CC32A 298 300 301 302 -0.01302 300 H2A SLES 1 -1.9862 1 -33.0561 18.7159 HCA2 299 0 0 0 0.09303 301 H2B SLES 1 -0.30234 2 -32.627 19.2071HCA2 299 0 0 0 0.09304 302 C1 SLES 1 -1.2034 5 -31.2501 17.7455CC32A 299 303 304 305 -0.01305 303 H1B SLES 1 -2.23442 -31.1492 17.3419HCA2 302 0 0 0 0.09306 304 H1A SLES 1 -1.05802 -30.4924 18.5414HCA2 302 0 0 0 0.09307 305 O1 SLES 1 -0.4349 5 -30.7522 16.6035OC30A 302 306 0 0 -0.34308 306 C1 SLES 1 -0.216071 -29.2942 16.5874CTL2 305 307 308 309 -0.18309 307 H11 SLES 1 -0.859992 -28.8592 17.3731HAL2 306 0 0 0 0.09310 308 H12 SLES 1 0.84124 2 -29.2297 16.9178HAL2 306 0 0 0 0.09311 309 C2 SLES 1 -0.40615 7 -28.4899 15.2408CTL2 306 310 311 312 -0.18312 310 H21 SLES 1 -0.740414 -29.1896 14.4424HAL2 309 0 0 0 0.09313 311 H22 SLES 1 0.57350 2 -28.0627 14.9336HAL2 309 0 0 0 0.09314 312 C3 SLES 1 -1.478 2 -27.3025 15.3795CTL2 309 313 314 315 -0.18315 313 H31 SLES 1 -2.428 7 -27.6152 14.8926HAL2 312 0 0 0 0.09316 314 H32 SLES 1 -1.6877 9 -27.1286 16.4538 HAL2 312 0 0 0 0.09317 315 C4 SLES 1 -0.987643 -25.9449 14.7249CTL2 312 316 317 318 -0.18318 316 H41 SLES 1 -1.48817 -25.818 13.7423HAL2 315 0 0 0 0.09319 317 H42 SLES 1 0.10781 9 -26.0008 14.5464HAL2 315 0 0 0 0.09320 318 C5 SLES 1 -1.2997 3 -24.6746 15.638CTL2 315 319 320 321 -0.18321 319 H51 SLES 1 -2.07729 -24.9469 16.3854 HAL2 318 0 0 0 0.09322 320 H52 SLES 1 -0.376264 -24.391 16.1927HAL2 318 0 0 0 0.09323 321 C6 SLES 1 -1.80173 -23.4321 14.81CTL2 318 322 323 324 -0.18324 322 H61 SLES 1 -2.83837 -23.6277 14.4548HAL2 321 0 0 0 0.09325 323 H62 SLES 1 -1.8306 7 -22.5397 15.478HAL2 321 0 0 0 0.09326 324 C7 SLES 1 -0.892806 -23.117 13.58CTL2 321 325 326 327 -0.18327 325 H71 SLES 1 -1.16669 -23.7967 12.743HAL2 324 0 0 0 0.09328 326 H72 SLES 1 0.168034 -23.3158 13.851HAL2 324 0 0 0 0.09329 327 C8 SLES 1 -1.02489 -21.6499 13.1006CTL2 324 328 329 330 -0.18330 328 H81 SLES 1 -2.1046 1 -21.3804 13.0462HAL2 327 0 0 0 0.09331 329 H82 SLES 1 -0.53974 2 -20.9787 13.8454HAL2 327 0 0 0 0.09332 330 C9 SLES 1 -0.37528 3 -21.42 11.713 CTL2 327 331 332 333 -0.18333 331 H91 SLES 1 -0.840438 -22.1125 10.9751HAL2 330 0 0 0 0.09334 332 H92 SLES 1 0.70942 9 -21.6629 11.7755HAL2 330 0 0 0 0.09335 333 C10 SLES 1 -0.538696 -19.9655 11.212CTL2 330 334 335 336 -0.18336 334 H10 SLES 1 -1.62408 -19.7299 11.1271HAL2 333 0 0 0 0.09337 335 H10 SLES 1 -0.093422 8 -19.271 11.96 HAL2 333 0 0 0 0.09338 336 C11 SLES 1 0.1396 5 -19.7312 9.83616CTL2 333 337 338 339 -0.18339 337 H11 SLES 1 -0.313838 -20.4232 9.09011HAL2 336 0 0 0 0.09340 338 H11 SLES 1 1.2209 1 -19.9852 9.92146HAL2 336 0 0 0 0.09341 339 C12 SLES 1 0.007671 2 -18.2771 9.31383CTL3 336 340 341 342 -0.27342 340 H12 SLES 1 -0.51745 3 -18.2648 8.3333HAL3 339 0 0 0 0.09343 341 H12 SLES 1 1.01358 -17.8207 9.18291HAL3 339 0 0 0 0.09344 342 H12 SLES 1 -0.57126 8 -17.6583 10.0336HAL3 339 0 0 0 0.09345 343 NA SLES 1 -34.8873 -21.0097 17.1332NA 0 0 0 0 1346 344 S SLES 1 -35.502 5 -17.4687 16.4752SL 345 346 347 348 1.33347 345 OS1 SLES 1 -34.028 4 -18.2318 16.2471OSL 344 349 0 0 -0.28348 346 OS2 SLES 1 -36.4616 -18.1799 15.6556O2L 344 0 0 0 -0.65349 347 OS3 SLES 1 -35.830 8 -17.637 17.8754O2L 344 0 0 0 -0.65350 348 OS4 SLES 1 -35.509 1 -16.0557 16.132 O2L 344 0 0 0 -0.65351 349 C2 SLES 1 -33.0798 -17.3227 15.5442 CC32A 345 350 351 352 -0.11352 350 H2A SLES 1 -33.5227 -16.9588 14.5754HCA2 349 0 0 0 0.09353 351 H2B SLES 1 -32.876 4 -16.4367 16.2074HCA2 349 0 0 0 0.09354 352 C1 SLES 1 -31.713 -18.1055 15.2529CC32A 349 353 354 355 -0.01355 353 H1B SLES 1 -31.9234 -19.0319 14.6703HCA2 352 0 0 0 0.09356 354 H1A SLES 1 -31.2255 -18.389 16.2147HCA2 352 0 0 0 0.09357 355 O1 SLES 1 -30.638 9 -17.458 14.4751 OC30A 352 356 0 0 -0.34358 356 C2 SLES 1 -30.7036 -16.0212 14.3573CC32A 355 357 358 359 -0.01359 357 H2A SLES 1 -31.673 1 -15.8809 13.8402HCA2 356 0 0 0 0.09360 358 H2B SLES 1 -30.8123 -15.6984 15.4171 HCA2 356 0 0 0 0.09361 359 C1 SLES 1 -29.6099 -15.1561 13.6553CC32A 356 360 361 362 -0.01362 360 H1B SLES 1 -29.86 3 -15.0319 12.5798HCA2 359 0 0 0 0.09363 361 H1A SLES 1 -29.57 5 -14.1549 14.1297HCA2 359 0 0 0 0.09364 362 O1 SLES 1 -28.210 5 -15.5695 13.5396OC30A 359 363 0 0 -0.34365 363 C1 SLES 1 -27.2348 -14.4646 13.5046CTL2 362 364 365 366 -0.18366 364 H11 SLES 1 -27.8079 -13.5274 13.3845HAL2 363 0 0 0 0.09367 365 H12 SLES 1 -26.82 7 -14.5024 14.5359 HAL2 363 0 0 0 0.09368 366 C2 SLES 1 -26.05 1 -14.4997 12.4589CTL2 363 367 368 369 -0.18369 367 H21 SLES 1 -26.1527 -15.4079 11.8235HAL2 366 0 0 0 0.09370 368 H22 SLES 1 -25.0863 -14.5719 13.0074HAL2 366 0 0 0 0.09371 369 C3 SLES 1 -26.024 6 -13.2005 11.5157CTL2 366 370 371 372 -0.18372 370 H31 SLES 1 -26.423 9 -13.4734 10.5135 HAL2 369 0 0 0 0.09373 371 H32 SLES 1 -26.6902 -12.4268 11.9476HAL2 369 0 0 0 0.09374 372 C4 SLES 1 -24.572 1 -12.5904 11.3416CTL2 369 373 374 375 -0.18375 373 H41 SLES 1 -24.1711 -12.8931 10.3518HAL2 372 0 0 0 0.09376 374 H42 SLES 1 -23.903 9 -13.0097 12.1244HAL2 372 0 0 0 0.09377 375 C5 SLES 1 -24.5577 -10.9987 11.4464CTL2 372 376 377 378 -0.18378 376 H51 SLES 1 -25.5909 -10.6154 11.2944 HAL2 375 0 0 0 0.09379 377 H52 SLES 1 -24.2312 -10.7055 12.4703HAL2 375 0 0 0 0.09380 378 C6 SLES 1 -23.603 2 -10.3227 10.3912CTL2 375 379 380 381 -0.18381 379 H61 SLES 1 -24.061 -10.4087 9.38028HAL2 378 0 0 0 0.09382 380 H62 SLES 1 -23.5063 -9.23843 10.6329HAL2 378 0 0 0 0.09383 381 C7 SLES 1 -22.180 6 -10.9659 10.3624 CTL2 378 382 383 384 -0.18384 382 H71 SLES 1 -22.214 6 -11.8943 9.75023 HAL2 381 0 0 0 0.09385 383 H72 SLES 1 -21.8876 -11.248 11.3982HAL2 381 0 0 0 0.09386 384 C8 SLES 1 -21.107 6 -10.0153 9.77552CTL2 381 385 386 387 -0.18387 385 H81 SLES 1 -21.5013 -9.55458 8.84058HAL2 384 0 0 0 0.09388 386 H82 SLES 1 -20.908 2 -9.19726 10.5047HAL2 384 0 0 0 0.09389 387 C9 SLES 1 -19.7788 -10.7463 9.45884CTL2 384 388 389 390 -0.18390 388 H91 SLES 1 -19.983 9 -11.5827 8.75261HAL2 387 0 0 0 0.09391 389 H92 SLES 1 -19.3717 -11.1825 10.3988 HAL2 387 0 0 0 0.09392 390 C10 SLES 1 -18.716 9 -9.80944 8.83599CTL2 387 391 392 393 -0.18393 391 H10 SLES 1 -19.114 9 -9.39101 7.88348HAL2 390 0 0 0 0.09394 392 H10 SLES 1 -18.527 5 -8.96095 9.53186 HAL2 390 0 0 0 0.09395 393 C11 SLES 1 -17.377 2 -10.5378 8.5486CTL2 390 394 395 396 -0.18396 394 H11 SLES 1 -17.5707 -11.3812 7.84692HAL2 393 0 0 0 0.09397 395 H11 SLES 1 -16.9923 -10.9698 9.50057HAL2 393 0 0 0 0.09398 396 C12 SLES 1 -16.2855 -9.62083 7.93865CTL3 393 397 398 399 -0.27399 397 H12 SLES 1 -15.965 8 -10.0081 6.94612HAL3 396 0 0 0 0.09400 398 H12 SLES 1 -15.396 9 -9.58084 8.60655HAL3 396 0 0 0 0.09401 399 H12 SLES 1 -16.676 5 -8.58839 7.80693HAL3 396 0 0 0 0.09402 400 NA SLES 1 -36.2046 20.8507 14.372NA 0 0 0 0 1403 401 S SLES 1 -35.0513 22.0228 11.1091SL 402 403 404 405 1.33404 402 OS1 SLES 1 -34.2586 20.8747 12.0369OSL 401 406 0 0 -0.28405 403 OS2 SLES 1 -36.386 5 21.5111 10.8791O2L 401 0 0 0 -0.65406 404 OS3 SLES 1 -35.1162 23.2209 11.9197 O2L 401 0 0 0 -0.65407 405 OS4 SLES 1 -34.4088 22.3193 9.83875O2L 401 0 0 0 -0.65408 406 C2 SLES 1 -33.15 2 20.2541 11.2556CC32A 402 407 408 409 -0.11409 407 H2A SLES 1 -33.5399 19.8243 10.2903HCA2 406 0 0 0 0.09410 408 H2B SLES 1 -32.391 1 21.0491 11.0207HCA2 406 0 0 0 0.09411 409 C1 SLES 1 -32.472 2 19.0955 12.1282CC32A 406 410 411 412 -0.01412 410 H1B SLES 1 -33.2425 18.3519 12.4369HCA2 409 0 0 0 0.09413 411 H1A SLES 1 -32.0075 19.5323 13.0429HCA2 409 0 0 0 0.09414 412 O1 SLES 1 -31.4098 18.2539 11.5443OC30A 409 413 0 0 -0.34415 413 C2 SLES 1 -30.7562 18.766 10.364CC32A 412 414 415 416 -0.01416 414 H2A SLES 1 -31.602 3 18.8427 9.65322HCA2 413 0 0 0 0.09417 415 H2B SLES 1 -30.459 3 19.7912 10.6802HCA2 413 0 0 0 0.09418 416 C1 SLES 1 -29.550 8 18.0635 9.66351 CC32A 413 417 418 419 -0.01419 417 H1B SLES 1 -29.92 5 17.3671 8.88179 HCA2 416 0 0 0 0.09420 418 H1A SLES 1 -28.9114 18.8293 9.18032HCA2 416 0 0 0 0.09421 419 O1 SLES 1 -28.6184 17.1791 10.3646OC30A 416 420 0 0 -0.34422 420 C1 SLES 1 -27.2487 17.1589 9.81914CTL2 419 421 422 423 -0.18423 421 H11 SLES 1 -27.274 4 17.6957 8.85358HAL2 420 0 0 0 0.09424 422 H12 SLES 1 -26.710 7 17.7853 10.5603HAL2 420 0 0 0 0.09425 423 C2 SLES 1 -26.4992 15.7797 9.63911CTL2 420 424 425 426 -0.18426 424 H21 SLES 1 -27.180 8 14.9526 9.93934 HAL2 423 0 0 0 0.09427 425 H22 SLES 1 -25.615 9 15.7576 10.3142HAL2 423 0 0 0 0.09428 426 C3 SLES 1 -26.0135 15.5362 8.12808CTL2 423 427 428 429 -0.18429 427 H31 SLES 1 -26.696 7 14.8043 7.64247 HAL2 426 0 0 0 0.09430 428 H32 SLES 1 -26.0835 16.4899 7.56792HAL2 426 0 0 0 0.09431 429 C4 SLES 1 -24.5275 14.9927 8.03466CTL2 426 430 431 432 -0.18432 430 H41 SLES 1 -24.555 8 13.9008 7.83692HAL2 429 0 0 0 0.09433 431 H42 SLES 1 -24.019 1 15.1509 9.01009HAL2 429 0 0 0 0.09434 432 C5 SLES 1 -23.682 2 15.7096 6.88739CTL2 429 433 434 435 -0.18435 433 H51 SLES 1 -24.380 7 16.2041 6.17682HAL2 432 0 0 0 0.09436 434 H52 SLES 1 -23.0448 16.4996 7.34636HAL2 432 0 0 0 0.09437 435 C6 SLES 1 -22.763 5 14.7111 6.08708 CTL2 432 436 437 438 -0.18438 436 H61 SLES 1 -23.402 1 14.0735 5.43539HAL2 435 0 0 0 0.09439 437 H62 SLES 1 -22.0791 15.2966 5.42955HAL2 435 0 0 0 0.09440 438 C7 SLES 1 -21.9107 13.7935 7.01927 CTL2 435 439 440 441 -0.18441 439 H71 SLES 1 -22.541 2 12.9464 7.36982HAL2 438 0 0 0 0.09442 440 H72 SLES 1 -21.592 1 14.3768 7.91171 HAL2 438 0 0 0 0.09443 441 C8 SLES 1 -20.6546 13.2266 6.31186 CTL2 438 442 443 444 -0.18444 442 H81 SLES 1 -20.945 1 12.8407 5.30782HAL2 441 0 0 0 0.09445 443 H82 SLES 1 -19.9178 14.0488 6.16454HAL2 441 0 0 0 0.09446 444 C9 SLES 1 -19.985 5 12.0856 7.11848CTL2 441 445 446 447 -0.18447 445 H91 SLES 1 -20.7315 11.2769 7.29086 HAL2 444 0 0 0 0.09448 446 H92 SLES 1 -19.670 4 12.4794 8.11103HAL2 444 0 0 0 0.09449 447 C10 SLES 1 -18.753 2 11.4894 6.39775CTL2 444 448 449 450 -0.18450 448 H10 SLES 1 -19.072 5 11.0744 5.4146HAL2 447 0 0 0 0.09451 449 H10 SLES 1 -18.0162 12.3017 6.20525HAL2 447 0 0 0 0.09452 450 C11 SLES 1 -18.0674 10.368 7.2224CTL2 447 451 452 453 -0.18453 451 H11 SLES 1 -18.806 5 9.55495 7.4064HAL2 450 0 0 0 0.09454 452 H11 SLES 1 -17.766 2 10.7831 8.21128HAL2 450 0 0 0 0.09455 453 C12 SLES 1 -16.817 8 9.76087 6.53362CTL3 450 454 455 456 -0.27456 454 H12 SLES 1 -16.9574 8.66913 6.3725HAL3 453 0 0 0 0.09457 455 H12 SLES 1 -15.9155 9.91326 7.1661HAL3 453 0 0 0 0.09458 456 H12 SLES 1 -16.6454 10.2453 5.54785HAL3 453 0 0 0 0.09459 457 NA SLES 1 0.822 4 43.1403 9.50385NA 0 0 0 0 1460 458 S SLES 1 -0.883646 42.376 6.36447SL 459 460 461 462 1.33461 459 OS1 SLES 1 -0.11805 6 41.2383 7.32719OSL 458 463 0 0 -0.28462 460 OS2 SLES 1 -1.8855 9 43.0081 7.19757O2L 458 0 0 0 -0.65463 461 OS3 SLES 1 0.13123 5 43.3412 5.99702 O2L 458 0 0 0 -0.65464 462 OS4 SLES 1 -1.5056 9 41.8323 5.16783O2L 458 0 0 0 -0.65465 463 C2 SLES 1 -0.415238 39.863 6.83661CC32A 459 464 465 466 -0.11466 464 H2A SLES 1 -1.5265 8 39.6925 6.78169HCA2 463 0 0 0 0.09467 465 H2B SLES 1 0.022203 8 39.7491 5.80612 HCA2 463 0 0 0 0.09468 466 C1 SLES 1 0.247277 38.7924 7.82694CC32A 463 467 468 469 -0.01469 467 H1B SLES 1 -0.118209 38.9604 8.86617HCA2 466 0 0 0 0.09470 468 H1A SLES 1 1.3569 9 38.8998 7.81461HCA2 466 0 0 0 0.09471 469 O1 SLES 1 0.0169625 37.3494 7.62047 OC30A 466 470 0 0 -0.34472 470 C2 SLES 1 -0.45665 5 36.9515 6.31666CC32A 469 471 472 473 -0.01473 471 H2A SLES 1 -1.4197 9 37.4946 6.25128HCA2 470 0 0 0 0.09474 472 H2B SLES 1 0.277017 37.4391 5.63599HCA2 470 0 0 0 0.09475 473 C1 SLES 1 -0.66675 7 35.4663 5.88379 CC32A 470 474 475 476 -0.01476 474 H1B SLES 1 -1.70893 35.1531 6.11138 HCA2 473 0 0 0 0.09477 475 H1A SLES 1 -0.49937 4 35.3763 4.79178 HCA2 473 0 0 0 0.09478 476 O1 SLES 1 0.0683415 34.3461 6.47333OC30A 473 477 0 0 -0.34479 477 C1 SLES 1 0.285 3 33.1995 5.57207CTL2 476 478 479 480 -0.18480 478 H11 SLES 1 -0.33632 8 33.3685 4.67419HAL2 477 0 0 0 0.09481 479 H12 SLES 1 1.3515 6 33.3377 5.29774HAL2 477 0 0 0 0.09482 480 C2 SLES 1 0.056077 1 31.7305 6.10672 CTL2 477 481 482 483 -0.18483 481 H21 SLES 1 -0.300189 31.7775 7.16013HAL2 480 0 0 0 0.09484 482 H22 SLES 1 1.0261 6 31.187 6.09726HAL2 480 0 0 0 0.09485 483 C3 SLES 1 -1.0126 8 30.9158 5.22784CTL2 480 484 485 486 -0.18486 484 H31 SLES 1 -1.9764 30.8698 5.78229HAL2 483 0 0 0 0.09487 485 H32 SLES 1 -1.1916 7 31.4611 4.2798HAL2 483 0 0 0 0.09488 486 C4 SLES 1 -0.54229 9 29.4401 4.89142CTL2 483 487 488 489 -0.18489 487 H41 SLES 1 -1.0708 1 28.7321 5.56347HAL2 486 0 0 0 0.09490 488 H42 SLES 1 0.5476 7 29.3505 5.08885HAL2 486 0 0 0 0.09491 489 C5 SLES 1 -0.829373 29.0343 3.3756CTL2 486 490 491 492 -0.18492 490 H51 SLES 1 -1.5850 2 29.731 2.95007HAL2 489 0 0 0 0.09493 491 H52 SLES 1 0.10929 1 29.1461 2.78623HAL2 489 0 0 0 0.09494 492 C6 SLES 1 -1.3559 9 27.5573 3.22481CTL2 489 493 494 495 -0.18495 493 H61 SLES 1 -2.4021 7 27.5049 3.60142HAL2 492 0 0 0 0.09496 494 H62 SLES 1 -1.36667 27.2854 2.14343HAL2 492 0 0 0 0.09497 495 C7 SLES 1 -0.482857 26.5211 4.0008CTL2 492 496 497 498 -0.18498 496 H71 SLES 1 -0.77990 1 26.5271 5.07295HAL2 495 0 0 0 0.09499 497 H72 SLES 1 0.585475 26.8263 3.93862HAL2 495 0 0 0 0.09500 498 C8 SLES 1 -0.629961 25.0824 3.44593CTL2 495 499 500 501 -0.18501 499 H81 SLES 1 -1.71104 24.859 3.29506HAL2 498 0 0 0 0.09502 500 H82 SLES 1 -0.12436 9 25.0209 2.45536HAL2 498 0 0 0 0.09503 501 C9 SLES 1 -0.02046 3 24.0179 4.39239CTL2 498 502 503 504 -0.18504 502 H91 SLES 1 -0.505851 24.0998 5.39141HAL2 501 0 0 0 0.09505 503 H92 SLES 1 1.0658 2 24.2256 4.52034 HAL2 501 0 0 0 0.09506 504 C10 SLES 1 -0.19948 7 22.5759 3.86154CTL2 501 505 506 507 -0.18507 505 H10 SLES 1 -1.28707 22.3597 3.75559HAL2 504 0 0 0 0.09508 506 H10 SLES 1 0.266314 22.4992 2.85299HAL2 504 0 0 0 0.09509 507 C11 SLES 1 0.43906 8 21.5149 4.79667CTL2 504 508 509 510 -0.18510 508 H11 SLES 1 -0.034891 5 21.591 5.802HAL2 507 0 0 0 0.09511 509 H11 SLES 1 1.5225 6 21.7456 4.91384HAL2 507 0 0 0 0.09512 510 C12 SLES 1 0.290858 20.0591 4.28333 CTL3 507 511 512 513 -0.27513 511 H12 SLES 1 -0.26206 7 19.442 5.02547 HAL3 510 0 0 0 0.09514 512 H12 SLES 1 1.2921 9 19.6034 4.11913HAL3 510 0 0 0 0.09515 513 H12 SLES 1 -0.267871 20.0426 3.32225HAL3 510 0 0 0 0.09516 514 NA SLES 1 38.1359 22.1641 2.54621 NA 0 0 0 0 1517 515 S SLES 1 35.2067 24.3349 2.30529SL 516 517 518 519 1.33518 516 OS1 SLES 1 35.1531 22.6616 2.23722OSL 515 520 0 0 -0.28519 517 OS2 SLES 1 35.8271 24.6725 3.56964O2L 515 0 0 0 -0.65520 518 OS3 SLES 1 36.0574 24.7554 1.21169O2L 515 0 0 0 -0.65521 519 OS4 SLES 1 33.9097 24.9841 2.20104O2L 515 0 0 0 -0.65522 520 C2 SLES 1 33.74 1 22.1881 2.28131 CC32A 516 521 522 523 -0.11523 521 H2A SLES 1 33.2149 22.5921 3.19084HCA2 520 0 0 0 0.09524 522 H2B SLES 1 33.211 4 22.5578 1.35986HCA2 520 0 0 0 0.09525 523 C1 SLES 1 33.719 7 20.5867 2.31166CC32A 520 524 525 526 -0.01526 524 H1B SLES 1 34.3186 20.2159 3.17512HCA2 523 0 0 0 0.09527 525 H1A SLES 1 34.159 4 20.1834 1.36979 HCA2 523 0 0 0 0.09528 526 O1 SLES 1 32.4408 19.8648 2.45705OC30A 523 527 0 0 -0.34529 527 C2 SLES 1 31.241 2 20.6114 2.16364CC32A 526 528 529 530 -0.01530 528 H2A SLES 1 31.2946 21.4268 2.91135HCA2 527 0 0 0 0.09531 529 H2B SLES 1 31.461 3 21.0327 1.15699HCA2 527 0 0 0 0.09532 530 C1 SLES 1 29.80 8 19.9923 2.17098 CC32A 527 531 532 533 -0.01533 531 H1B SLES 1 29.358 7 20.0984 3.18236HCA2 530 0 0 0 0.09534 532 H1A SLES 1 29.172 2 20.5328 1.44146HCA2 530 0 0 0 0.09535 533 O1 SLES 1 29.5445 18.5735 1.92498OC30A 530 534 0 0 -0.34536 534 C1 SLES 1 28.239 5 18.2802 1.30471CTL2 533 535 536 537 -0.18537 535 H11 SLES 1 27.649 1 19.214 1.33057HAL2 534 0 0 0 0.09538 536 H12 SLES 1 28.538 5 18.0773 0.255563HAL2 534 0 0 0 0.09539 537 C2 SLES 1 27.3644 17.0844 1.85294CTL2 534 538 539 540 -0.18540 538 H21 SLES 1 27.8835 16.6213 2.72178HAL2 537 0 0 0 0.09541 539 H22 SLES 1 27.2702 16.3117 1.05877HAL2 537 0 0 0 0.09542 540 C3 SLES 1 25.897 7 17.5535 2.30794CTL2 537 541 542 543 -0.18543 541 H31 SLES 1 25.861 8 17.6001 3.41917HAL2 540 0 0 0 0.09544 542 H32 SLES 1 25.7076 18.5736 1.91864HAL2 540 0 0 0 0.09545 543 C4 SLES 1 24.751 1 16.5859 1.79674CTL2 540 544 545 546 -0.18546 544 H41 SLES 1 24.428 1 15.9359 2.63654HAL2 543 0 0 0 0.09547 545 H42 SLES 1 25.155 9 15.9324 0.99417HAL2 543 0 0 0 0.09548 546 C5 SLES 1 23.486 1 17.377 1.23211CTL2 543 547 548 549 -0.18549 547 H51 SLES 1 23.517 9 18.4251 1.60336HAL2 546 0 0 0 0.09550 548 H52 SLES 1 23.543 3 17.406 0.119987HAL2 546 0 0 0 0.09551 549 C6 SLES 1 22.1157 16.727 1.65768CTL2 546 550 551 552 -0.18552 550 H61 SLES 1 21.946 3 16.9147 2.74172 HAL2 549 0 0 0 0.09553 551 H62 SLES 1 21.290 5 17.2186 1.09135HAL2 549 0 0 0 0.09554 552 C7 SLES 1 22.067 4 15.1888 1.39349CTL2 549 553 554 555 -0.18555 553 H71 SLES 1 22.585 9 14.6614 2.22468HAL2 552 0 0 0 0.09556 554 H72 SLES 1 22.613 7 14.9641 0.450392HAL2 552 0 0 0 0.09557 555 C8 SLES 1 20.620 3 14.648 1.27966CTL2 552 556 557 558 -0.18558 556 H81 SLES 1 20.009 7 15.0631 2.11406HAL2 555 0 0 0 0.09559 557 H82 SLES 1 20.175 4 14.9981 0.320417HAL2 555 0 0 0 0.09560 558 C9 SLES 1 20.561 1 13.1007 1.33036CTL2 555 559 560 561 -0.18561 559 H91 SLES 1 21.032 8 12.75 2.27634HAL2 558 0 0 0 0.09562 560 H92 SLES 1 21.148 5 12.687 0.479856HAL2 558 0 0 0 0.09563 561 C10 SLES 1 19.1146 12.5568 1.25649CTL2 558 562 563 564 -0.18564 562 H10 SLES 1 18.53 3 12.9519 2.12042HAL2 561 0 0 0 0.09565 563 H10 SLES 1 18.6349 12.9252 0.321518HAL2 561 0 0 0 0.09566 564 C11 SLES 1 19.0611 11.0061 1.27652CTL2 561 565 566 567 -0.18567 565 H11 SLES 1 19.5359 10.6429 2.21661HAL2 564 0 0 0 0.09568 566 H11 SLES 1 19.6588 10.6155 0.421467HAL2 564 0 0 0 0.09569 567 C12 SLES 1 17.6246 10.4291 1.18694CTL3 564 568 569 570 -0.27570 568 H12 SLES 1 17.4018 9.80621 2.08123HAL3 567 0 0 0 0.09571 569 H12 SLES 1 17.518 4 9.79585 0.278593HAL3 567 0 0 0 0.09572 570 H12 SLES 1 16.8793 11.2524 1.13403HAL3 567 0 0 0 0.09573 571 NA SLES 1 39.7082 -18.8357 -4.53388 NA 0 0 0 0 1574 572 S SLES 1 39.4996 -16.5509 -1.69013SL 573 574 575 576 1.33575 573 OS1 SLES 1 38.260 5 -16.8126 -2.78709OSL 572 577 0 0 -0.28576 574 OS2 SLES 1 39.817 7 -17.8426 -1.11752O2L 572 0 0 0 -0.65577 575 OS3 SLES 1 40.6242 -16.064 -2.46142O2L 572 0 0 0 -0.65578 576 OS4 SLES 1 39.178 8 -15.6058 -0.632654O2L 572 0 0 0 -0.65579 577 C2 SLES 1 37.0086 -16.1542 -2.31842CC32A 573 578 579 580 -0.11580 578 H2A SLES 1 36.739 -16.5049 -1.28327HCA2 577 0 0 0 0.09581 579 H2B SLES 1 37.177 7 -15.042 -2.29381HCA2 577 0 0 0 0.09582 580 C1 SLES 1 35.817 4 -16.4981 -3.33258CC32A 577 581 582 583 -0.01583 581 H1B SLES 1 35.7062 -17.6029 -3.42622HCA2 580 0 0 0 0.09584 582 H1A SLES 1 36.040 9 -16.0729 -4.33878HCA2 580 0 0 0 0.09585 583 O1 SLES 1 34.442 6 -16.047 -3.04187 OC30A 580 584 0 0 -0.34586 584 C2 SLES 1 34.302 7 -14.9847 -2.07521CC32A 583 585 586 587 -0.01587 585 H2A SLES 1 34.742 1 -15.4454 -1.16882HCA2 584 0 0 0 0.09588 586 H2B SLES 1 35.0061 -14.2138 -2.46275HCA2 584 0 0 0 0.09589 587 C1 SLES 1 32.940 5 -14.3152 -1.70996CC32A 584 588 589 590 -0.01590 588 H1B SLES 1 32.47 6 -14.8522 -0.85442HCA2 587 0 0 0 0.09591 589 H1A SLES 1 33.118 2 -13.2619 -1.41381HCA2 587 0 0 0 0.09592 590 O1 SLES 1 31.7995 -14.2638 -2.62564OC30A 587 591 0 0 -0.34593 591 C1 SLES 1 30.916 2 -13.0955 -2.45613CTL2 590 592 593 594 -0.18594 592 H11 SLES 1 31.217 8 -12.592 -1.51983HAL2 591 0 0 0 0.09595 593 H12 SLES 1 31.2243 -12.464 -3.31491HAL2 591 0 0 0 0.09596 594 C2 SLES 1 29.348 6 -13.292 -2.47121CTL2 591 595 596 597 -0.18597 595 H21 SLES 1 29.11 8 -14.3755 -2.57943HAL2 594 0 0 0 0.09598 596 H22 SLES 1 28.9264 -12.7623 -3.35316HAL2 594 0 0 0 0.09599 597 C3 SLES 1 28.646 3 -12.7373 -1.13795CTL2 594 598 599 600 -0.18600 598 H31 SLES 1 28.3748 -13.5985 -0.487544HAL2 597 0 0 0 0.09601 599 H32 SLES 1 29.370 2 -12.1075 -0.583437HAL2 597 0 0 0 0.09602 600 C4 SLES 1 27.3429 -11.8849 -1.43262CTL2 597 601 602 603 -0.18603 601 H41 SLES 1 26.4496 -12.5116 -1.2292HAL2 600 0 0 0 0.09604 602 H42 SLES 1 27.3261 -11.6036 -2.50763HAL2 600 0 0 0 0.09605 603 C5 SLES 1 27.263 -10.5592 -0.548863CTL2 600 604 605 606 -0.18606 604 H51 SLES 1 27.954 6 -10.6578 0.316901HAL2 603 0 0 0 0.09607 605 H52 SLES 1 27.603 5 -9.69362 -1.16187HAL2 603 0 0 0 0.09608 606 C6 SLES 1 25.811 7 -10.2666 -0.0110433CTL2 603 607 608 609 -0.18609 607 H61 SLES 1 25.565 6 -11.002 0.787615HAL2 606 0 0 0 0.09610 608 H62 SLES 1 25.792 1 -9.24815 0.442534HAL2 606 0 0 0 0.09611 609 C7 SLES 1 24.724 4 -10.3461 -1.12897CTL2 606 610 611 612 -0.18612 610 H71 SLES 1 24.456 1 -11.4123 -1.299HAL2 609 0 0 0 0.09613 611 H72 SLES 1 25.1463 -9.94272 -2.07638HAL2 609 0 0 0 0.09614 612 C8 SLES 1 23.4413 -9.55539 -0.770852CTL2 609 613 614 615 -0.18615 613 H81 SLES 1 23.145 5 -9.79611 0.276013HAL2 612 0 0 0 0.09616 614 H82 SLES 1 23.659 4 -8.46442 -0.824631HAL2 612 0 0 0 0.09617 615 C9 SLES 1 22.260 4 -9.88308 -1.71863CTL2 612 616 617 618 -0.18618 616 H91 SLES 1 22.062 4 -10.9786 -1.68669HAL2 615 0 0 0 0.09619 617 H92 SLES 1 22.546 8 -9.61612 -2.76086HAL2 615 0 0 0 0.09620 618 C10 SLES 1 20.965 4 -9.12547 -1.3413 CTL2 615 619 620 621 -0.18621 619 H10 SLES 1 20.6657 -9.41025 -0.306953HAL2 618 0 0 0 0.09622 620 H10 SLES 1 21.1685 -8.03063 -1.35146HAL2 618 0 0 0 0.09623 621 C11 SLES 1 19.793 4 -9.43247 -2.3109CTL2 618 622 623 624 -0.18624 622 H11 SLES 1 19.5896 -10.5276 -2.29198 HAL2 621 0 0 0 0.09625 623 H11 SLES 1 20.104 3 -9.16287 -3.34608HAL2 621 0 0 0 0.09626 624 C12 SLES 1 18.4844 -8.67466 -1.9689CTL3 621 625 626 627 -0.27627 625 H12 SLES 1 17.660 7 -9.39566 -1.77177HAL3 624 0 0 0 0.09628 626 H12 SLES 1 18.1856 -8.01787 -2.81546HAL3 624 0 0 0 0.09629 627 H12 SLES 1 18.627 3 -8.04398 -1.06448HAL3 624 0 0 0 0.09630 628 NA SLES 1 7.9743 -42.3663 -9.67424NA 0 0 0 0 1631 629 S SLES 1 6.6331 6 -41.8709 -6.31174SL 630 631 632 633 1.33632 630 OS1 SLES 1 7.00635 -40.6304 -7.37432 OSL 629 634 0 0 -0.28633 631 OS2 SLES 1 5.6651 3 -42.7099 -6.98737O2L 629 0 0 0 -0.65634 632 OS3 SLES 1 7.8626 7 -42.607 -6.10414O2L 629 0 0 0 -0.65635 633 OS4 SLES 1 6.0991 3 -41.4293 -5.03339O2L 629 0 0 0 -0.65636 634 C2 SLES 1 6.5173 4 -39.3283 -6.83979CC32A 630 635 636 637 -0.11637 635 H2A SLES 1 5.4148 5 -39.3789 -6.61817HCA2 634 0 0 0 0.09638 636 H2B SLES 1 7.070 7 -39.1032 -5.88618HCA2 634 0 0 0 0.09639 637 C1 SLES 1 6.79995 -38.1746 -7.91445CC32A 634 638 639 640 -0.01640 638 H1B SLES 1 6.32576 -38.4386 -8.88769HCA2 637 0 0 0 0.09641 639 H1A SLES 1 7.89825 -38.0607 -8.06912HCA2 637 0 0 0 0.09642 640 O1 SLES 1 6.3202 8 -36.8004 -7.6706OC30A 637 641 0 0 -0.34643 641 C2 SLES 1 5.9748 6 -36.4694 -6.30908CC32A 640 642 643 644 -0.01644 642 H2A SLES 1 5.1594 5 -37.1898 -6.10191HCA2 641 0 0 0 0.09645 643 H2B SLES 1 6.883 2 -36.7846 -5.74792HCA2 641 0 0 0 0.09646 644 C1 SLES 1 5.5398 2 -35.0439 -5.84427 CC32A 641 645 646 647 -0.01647 645 H1B SLES 1 4.43421 -34.9485 -5.91182HCA2 644 0 0 0 0.09648 646 H1A SLES 1 5.84538 -34.8939 -4.78941HCA2 644 0 0 0 0.09649 647 O1 SLES 1 5.94208 -33.8167 -6.53339OC30A 644 648 0 0 -0.34650 648 C1 SLES 1 6.0573 3 -32.6265 -5.67077CTL2 647 649 650 651 -0.18651 649 H11 SLES 1 5.62133 -32.891 -4.69041HAL2 648 0 0 0 0.09652 650 H12 SLES 1 7.15836 -32.5445 -5.55999HAL2 648 0 0 0 0.09653 651 C2 SLES 1 5.46407 -31.2462 -6.15972CTL2 648 652 653 654 -0.18654 652 H21 SLES 1 4.9726 5 -31.3902 -7.14793HAL2 651 0 0 0 0.09655 653 H22 SLES 1 6.29718 -30.522 -6.29394HAL2 651 0 0 0 0.09656 654 C3 SLES 1 4.3964 -30.6353 -5.12755 CTL2 651 655 656 657 -0.18657 655 H31 SLES 1 3.3716 8 -30.7949 -5.53099HAL2 654 0 0 0 0.09658 656 H32 SLES 1 4.47151 -31.1801 -4.16535HAL2 654 0 0 0 0.09659 657 C4 SLES 1 4.6082 6 -29.0874 -4.86021CTL2 654 658 659 660 -0.18660 658 H41 SLES 1 3.8561 4 -28.5156 -5.44284HAL2 657 0 0 0 0.09661 659 H42 SLES 1 5.61726 -28.79 -5.21858HAL2 657 0 0 0 0.09662 660 C5 SLES 1 4.47332 -28.7064 -3.31703CTL2 657 661 662 663 -0.18663 661 H51 SLES 1 3.94268 -29.527 -2.78547HAL2 660 0 0 0 0.09664 662 H52 SLES 1 5.49201 -28.6153 -2.87554HAL2 660 0 0 0 0.09665 663 C6 SLES 1 3.69161 -27.3589 -3.08366CTL2 660 664 665 666 -0.18666 664 H61 SLES 1 2.612 -27.5238 -3.29889 HAL2 663 0 0 0 0.09667 665 H62 SLES 1 3.7869 -27.066 -2.01194HAL2 663 0 0 0 0.09668 666 C7 SLES 1 4.2167 7 -26.1917 -3.97813CTL2 663 667 668 669 -0.18669 667 H71 SLES 1 3.771 8 -26.2843 -4.9936HAL2 666 0 0 0 0.09670 668 H72 SLES 1 5.32168 -26.2784 -4.078HAL2 666 0 0 0 0.09671 669 C8 SLES 1 3.8700 2 -24.796 -3.40231CTL2 666 670 671 672 -0.18672 670 H81 SLES 1 2.800 5 -24.7863 -3.09018HAL2 669 0 0 0 0.09673 671 H82 SLES 1 4.4939 5 -24.61 -2.49858HAL2 669 0 0 0 0.09674 672 C9 SLES 1 4.1089 7 -23.6576 -4.42567CTL2 669 673 674 675 -0.18675 673 H91 SLES 1 3.5074 3 -23.8599 -5.34086HAL2 672 0 0 0 0.09676 674 H92 SLES 1 5.18378 -23.6503 -4.71587HAL2 672 0 0 0 0.09677 675 C10 SLES 1 3.7270 9 -22.2657 -3.86881CTL2 672 676 677 678 -0.18678 676 H10 SLES 1 2.64607 -22.2656 -3.60013HAL2 675 0 0 0 0.09679 677 H10 SLES 1 4.3120 9 -22.0721 -2.94127HAL2 675 0 0 0 0.09680 678 C11 SLES 1 3.99654 -21.1246 -4.88534 CTL2 675 679 680 681 -0.18681 679 H11 SLES 1 3.4040 1 -21.3192 -5.80846HAL2 678 0 0 0 0.09682 680 H11 SLES 1 5.0748 5 -21.1402 -5.16454 HAL2 678 0 0 0 0.09683 681 C12 SLES 1 3.6392 2 -19.7137 -4.35036CTL3 678 682 683 684 -0.27684 682 H12 SLES 1 2.87115 -19.2376 -4.99895HAL3 681 0 0 0 0.09685 683 H12 SLES 1 4.54292 -19.0653 -4.3366HAL3 681 0 0 0 0.09686 684 H12 SLES 1 3.23658 -19.7823 -3.31629HAL3 681 0 0 0 0.09687 685 NA SLES 1 -29.9519 -29.9267 -12.6237NA 0 0 0 0 1688 686 S SLES 1 -31.417 9 -26.7246 -11.6502SL 687 688 689 690 1.33689 687 OS1 SLES 1 -29.784 8 -27.0866 -11.5533OSL 686 691 0 0 -0.28690 688 OS2 SLES 1 -31.7957 -26.9101 -13.0359O2L 686 0 0 0 -0.65691 689 OS3 SLES 1 -32.0962 -27.6982 -10.8204O2L 686 0 0 0 -0.65692 690 OS4 SLES 1 -31.763 7 -25.3798 -11.2183O2L 686 0 0 0 -0.65693 691 C2 SLES 1 -29.003 3 -25.8617 -11.223CC32A 687 692 693 694 -0.11694 692 H2A SLES 1 -29.2124 -25.0443 -11.9681 HCA2 691 0 0 0 0.09695 693 H2B SLES 1 -29.3087 -25.5083 -10.1992HCA2 691 0 0 0 0.09696 694 C1 SLES 1 -27.4403 -26.2123 -11.2302CC32A 691 695 696 697 -0.01697 695 H1B SLES 1 -27.153 6 -26.6456 -12.2161HCA2 694 0 0 0 0.09698 696 H1A SLES 1 -27.214 6 -26.9566 -10.4314 HCA2 694 0 0 0 0.09699 697 O1 SLES 1 -26.440 2 -25.1458 -11.0299OC30A 694 698 0 0 -0.34700 698 C2 SLES 1 -26.916 -23.9169 -10.4418CC32A 697 699 700 701 -0.01701 699 H2A SLES 1 -27.6671 -23.5869 -11.1859HCA2 698 0 0 0 0.09702 700 H2B SLES 1 -27.446 8 -24.2765 -9.53163HCA2 698 0 0 0 0.09703 701 C1 SLES 1 -25.990 9 -22.7159 -10.069CC32A 698 702 703 704 -0.01704 702 H1B SLES 1 -25.920 7 -22.0153 -10.9294HCA2 701 0 0 0 0.09705 703 H1A SLES 1 -26.424 7 -22.1743 -9.20463HCA2 701 0 0 0 0.09706 704 O1 SLES 1 -24.570 5 -22.8654 -9.74825OC30A 701 705 0 0 -0.34707 705 C1 SLES 1 -24.0354 -21.8651 -8.80636CTL2 704 706 707 708 -0.18708 706 H11 SLES 1 -24.807 8 -21.0838 -8.68711HAL2 705 0 0 0 0.09709 707 H12 SLES 1 -23.980 4 -22.4569 -7.86933HAL2 705 0 0 0 0.09710 708 C2 SLES 1 -22.637 2 -21.1886 -9.09529CTL2 705 709 710 711 -0.18711 709 H21 SLES 1 -22.2423 -21.5673 -10.0646HAL2 708 0 0 0 0.09712 710 H22 SLES 1 -21.9217 -21.4819 -8.29609HAL2 708 0 0 0 0.09713 711 C3 SLES 1 -22.7299 -19.5867 -9.15719CTL2 708 712 713 714 -0.18714 712 H31 SLES 1 -22.68 8 -19.2632 -10.2211HAL2 711 0 0 0 0.09715 713 H32 SLES 1 -23.7059 -19.265 -8.74235HAL2 711 0 0 0 0.09716 714 C4 SLES 1 -21.567 7 -18.8671 -8.35494CTL2 711 715 716 717 -0.18717 715 H41 SLES 1 -20.803 5 -18.5067 -9.07481HAL2 714 0 0 0 0.09718 716 H42 SLES 1 -21.0811 -19.6028 -7.67887HAL2 714 0 0 0 0.09719 717 C5 SLES 1 -22.0913 -17.6343 -7.48837CTL2 714 718 719 720 -0.18720 718 H51 SLES 1 -23.090 5 -17.3235 -7.86587HAL2 717 0 0 0 0.09721 719 H52 SLES 1 -22.2116 -17.9602 -6.42993HAL2 717 0 0 0 0.09722 720 C6 SLES 1 -21.1205 -16.3947 -7.53545CTL2 717 721 722 723 -0.18723 721 H61 SLES 1 -21.187 5 -15.9193 -8.53976HAL2 720 0 0 0 0.09724 722 H62 SLES 1 -21.452 5 -15.6459 -6.77874HAL2 720 0 0 0 0.09725 723 C7 SLES 1 -19.6338 -16.7789 -7.25194CTL2 720 724 725 726 -0.18726 724 H71 SLES 1 -19.179 2 -17.1817 -8.18404HAL2 723 0 0 0 0.09727 725 H72 SLES 1 -19.605 9 -17.5814 -6.48151HAL2 723 0 0 0 0.09728 726 C8 SLES 1 -18.790 3 -15.5767 -6.7594CTL2 723 727 728 729 -0.18729 727 H81 SLES 1 -18.996 6 -14.6961 -7.4101 HAL2 726 0 0 0 0.09730 728 H82 SLES 1 -19.0984 -15.317 -5.72103HAL2 726 0 0 0 0.09731 729 C9 SLES 1 -17.2698 -15.8739 -6.77696CTL2 726 730 731 732 -0.18732 730 H91 SLES 1 -16.9681 -16.1622 -7.80952HAL2 729 0 0 0 0.09733 731 H92 SLES 1 -17.0609 -16.7364 -6.10469HAL2 729 0 0 0 0.09734 732 C10 SLES 1 -16.420 6 -14.663 -6.32316CTL2 729 733 734 735 -0.18735 733 H10 SLES 1 -16.611 8 -13.8069 -7.0097HAL2 732 0 0 0 0.09736 734 H10 SLES 1 -16.7369 -14.3602 -5.29932HAL2 732 0 0 0 0.09737 735 C11 SLES 1 -14.9003 -14.974 -6.31256 CTL2 732 736 737 738 -0.18738 736 H11 SLES 1 -14.587 5 -15.2697 -7.3401HAL2 735 0 0 0 0.09739 737 H11 SLES 1 -14.7164 -15.8419 -5.63882 HAL2 735 0 0 0 0.09740 738 C12 SLES 1 -14.0222 -13.7842 -5.84582CTL3 735 739 740 741 -0.27741 739 H12 SLES 1 -13.303 1 -13.4979 -6.6447HAL3 738 0 0 0 0.09742 740 H12 SLES 1 -13.447 7 -14.0619 -4.93469HAL3 738 0 0 0 0.09743 741 H12 SLES 1 -14.6579 -12.9034 -5.60903HAL3 738 0 0 0 0.09744 742 NA SLES 1 -40.051 5 10.811 -15.2015NA 0 0 0 0 1745 743 S SLES 1 -37.320 6 12.357 -17.0731SL 744 745 746 747 1.33746 744 OS1 SLES 1 -37.113 7 11.401 -15.7127OSL 743 748 0 0 -0.28747 745 OS2 SLES 1 -38.031 3 11.5447 -18.0388O2L 743 0 0 0 -0.65748 746 OS3 SLES 1 -38.149 9 13.4701 -16.6608O2L 743 0 0 0 -0.65749 747 OS4 SLES 1 -36.083 6 12.8511 -17.6562O2L 743 0 0 0 -0.65750 748 C2 SLES 1 -35.668 7 11.1002 -15.5081CC32A 744 749 750 751 -0.11751 749 H2A SLES 1 -35.227 2 10.6273 -16.4293HCA2 748 0 0 0 0.09752 750 H2B SLES 1 -35.12 9 12.0654 -15.2997HCA2 748 0 0 0 0.09753 751 C1 SLES 1 -35.5052 10.1088 -14.2607CC32A 748 752 753 754 -0.01754 752 H1B SLES 1 -36.110 9 9.18814 -14.4262HCA2 751 0 0 0 0.09755 753 H1A SLES 1 -35.859 3 10.609 -13.3293HCA2 751 0 0 0 0.09756 754 O1 SLES 1 -34.175 6 9.57524 -13.9068 OC30A 751 755 0 0 -0.34757 755 C2 SLES 1 -33.0346 10.2775 -14.4432CC32A 754 756 757 758 -0.01758 756 H2A SLES 1 -33.1984 10.1737 -15.5337HCA2 755 0 0 0 0.09759 757 H2B SLES 1 -33.241 1 11.3309 -14.1481HCA2 755 0 0 0 0.09760 758 C1 SLES 1 -31.5538 9.91834 -14.1033CC32A 755 759 760 761 -0.01761 759 H1B SLES 1 -31.167 9.18323 -14.8423HCA2 758 0 0 0 0.09762 760 H1A SLES 1 -30.9334 10.8353 -14.1565HCA2 758 0 0 0 0.09763 761 O1 SLES 1 -31.152 1 9.26089 -12.8586OC30A 758 762 0 0 -0.34764 762 C1 SLES 1 -29.796 6 9.59672 -12.3856 CTL2 761 763 764 765 -0.18765 763 H11 SLES 1 -29.2944 10.1489 -13.2005HAL2 762 0 0 0 0.09766 764 H12 SLES 1 -30.023 3 10.3056 -11.5626HAL2 762 0 0 0 0.09767 765 C2 SLES 1 -28.8462 8.45009 -11.8581CTL2 762 766 767 768 -0.18768 766 H21 SLES 1 -29.3644 7.47055 -11.9619HAL2 765 0 0 0 0.09769 767 H22 SLES 1 -28.6434 8.6173 -10.7776HAL2 765 0 0 0 0.09770 768 C3 SLES 1 -27.4521 8.3923 -12.6528CTL2 765 769 770 771 -0.18771 769 H31 SLES 1 -27.476 2 7.5357 -13.3627HAL2 768 0 0 0 0.09772 770 H32 SLES 1 -27.335 2 9.32155 -13.2453HAL2 768 0 0 0 0.09773 771 C4 SLES 1 -26.1991 8.23155 -11.6955CTL2 768 772 773 774 -0.18774 772 H41 SLES 1 -25.861 5 7.17442 -11.7195HAL2 771 0 0 0 0.09775 773 H42 SLES 1 -26.50 3 8.47023 -10.6535HAL2 771 0 0 0 0.09776 774 C5 SLES 1 -24.9836 9.17766 -12.1104CTL2 771 775 776 777 -0.18777 775 H51 SLES 1 -25.1279 9.51475 -13.1606HAL2 774 0 0 0 0.09778 776 H52 SLES 1 -24.987 5 10.0804 -11.4577HAL2 774 0 0 0 0.09779 777 C6 SLES 1 -23.5834 8.46575 -11.9916CTL2 774 778 779 780 -0.18780 778 H61 SLES 1 -23.48 6 7.71796 -12.8103HAL2 777 0 0 0 0.09781 779 H62 SLES 1 -22.778 4 9.22593 -12.1236HAL2 777 0 0 0 0.09782 780 C7 SLES 1 -23.384 7.7475 -10.6195CTL2 777 781 782 783 -0.18783 781 H71 SLES 1 -23.89 4 6.75918 -10.6499HAL2 780 0 0 0 0.09784 782 H72 SLES 1 -23.860 1 8.3552 -9.81798HAL2 780 0 0 0 0.09785 783 C8 SLES 1 -21.8903 7.5324 -10.27 CTL2 780 784 785 786 -0.18786 784 H81 SLES 1 -21.36 2 7.12735 -11.1634HAL2 783 0 0 0 0.09787 785 H82 SLES 1 -21.431 3 8.51459 -10.0147HAL2 783 0 0 0 0.09788 786 C9 SLES 1 -21.695 6.55794 -9.08149CTL2 783 787 788 789 -0.18789 787 H91 SLES 1 -22.180 1 5.5856 -9.32568HAL2 786 0 0 0 0.09790 788 H92 SLES 1 -22.1996 6.97708 -8.18195HAL2 786 0 0 0 0.09791 789 C10 SLES 1 -20.2037 6.30912 -8.75357CTL2 786 790 791 792 -0.18792 790 H10 SLES 1 -19.703 9 5.868 -9.64593HAL2 789 0 0 0 0.09793 791 H10 SLES 1 -19.712 9 7.28354 -8.53089HAL2 789 0 0 0 0.09794 792 C11 SLES 1 -20.012 3 5.35697 -7.54331CTL2 789 793 794 795 -0.18795 793 H11 SLES 1 -20.4989 4.38167 -7.77366HAL2 792 0 0 0 0.09796 794 H11 SLES 1 -20.52 9 5.79351 -6.65823HAL2 792 0 0 0 0.09797 795 C12 SLES 1 -18.527 1 5.10051 -7.17869CTL3 792 796 797 798 -0.27798 796 H12 SLES 1 -18.294 3 4.01493 -7.24687HAL3 795 0 0 0 0.09799 797 H12 SLES 1 -18.3191 5.44311 -6.14104HAL3 795 0 0 0 0.09800 798 H12 SLES 1 -17.857 5.65094 -7.87453HAL3 795 0 0 0 0.09801 799 NA SLES 1 -7.2140 7 38.9448 -19.5791NA 0 0 0 0 1802 800 S SLES 1 -7.7544 7 36.0852 -21.7885SL 801 802 803 804 1.33803 801 OS1 SLES 1 -7.20034 35.9716 -20.2113OSL 800 805 0 0 -0.28804 802 OS2 SLES 1 -9.03273 36.763 -21.7243O2L 800 0 0 0 -0.65805 803 OS3 SLES 1 -6.7953 36.9091 -22.494 O2L 800 0 0 0 -0.65806 804 OS4 SLES 1 -7.90442 34.8084 -22.468O2L 800 0 0 0 -0.65807 805 C2 SLES 1 -7.16735 34.5465 -19.7772CC32A 801 806 807 808 -0.11808 806 H2A SLES 1 -8.17828 34.0685 -19.9065HCA2 805 0 0 0 0.09809 807 H2B SLES 1 -6.4201 6 33.9964 -20.4139HCA2 805 0 0 0 0.09810 808 C1 SLES 1 -6.72685 34.4712 -18.239CC32A 805 809 810 811 -0.01811 809 H1B SLES 1 -7.4152 2 35.0884 -17.6169HCA2 808 0 0 0 0.09812 810 H1A SLES 1 -5.68913 34.8618 -18.1218 HCA2 808 0 0 0 0.09813 811 O1 SLES 1 -6.71154 33.1744 -17.5347OC30A 808 812 0 0 -0.34814 812 C2 SLES 1 -6.7050 8 31.9912 -18.3609CC32A 811 813 814 815 -0.01815 813 H2A SLES 1 -7.6561 2 32.1002 -18.9182HCA2 812 0 0 0 0.09816 814 H2B SLES 1 -5.8577 5 32.1885 -19.0555HCA2 812 0 0 0 0.09817 815 C1 SLES 1 -6.5951 7 30.5388 -17.7991CC32A 812 816 817 818 -0.01818 816 H1B SLES 1 -7.6123 9 30.1309 -17.6121HCA2 815 0 0 0 0.09819 817 H1A SLES 1 -6.0862 2 29.8956 -18.5446HCA2 815 0 0 0 0.09820 818 O1 SLES 1 -5.95543 30.2178 -16.5222OC30A 815 819 0 0 -0.34821 819 C1 SLES 1 -5.3361 7 28.8814 -16.4537CTL2 818 820 821 822 -0.18822 820 H11 SLES 1 -5.6619 3 28.3249 -17.3511HAL2 819 0 0 0 0.09823 821 H12 SLES 1 -4.2612 9 29.1344 -16.5627HAL2 819 0 0 0 0.09824 822 C2 SLES 1 -5.5479 8 27.9865 -15.169CTL2 819 823 824 825 -0.18825 823 H21 SLES 1 -6.2179 8 28.5209 -14.4589 HAL2 822 0 0 0 0.09826 824 H22 SLES 1 -4.56699 27.8365 -14.6673HAL2 822 0 0 0 0.09827 825 C3 SLES 1 -6.186 7 26.5545 -15.5153CTL2 822 826 827 828 -0.18828 826 H31 SLES 1 -7.2630 3 26.5611 -15.2329HAL2 825 0 0 0 0.09829 827 H32 SLES 1 -6.12327 26.3855 -16.6088HAL2 825 0 0 0 0.09830 828 C4 SLES 1 -5.4663 3 25.3572 -14.7672CTL2 825 829 830 831 -0.18831 829 H41 SLES 1 -6.09185 25.0431 -13.9057HAL2 828 0 0 0 0.09832 830 H42 SLES 1 -4.4897 1 25.7094 -14.3707HAL2 828 0 0 0 0.09833 831 C5 SLES 1 -5.21692 24.1003 -15.7173CTL2 828 832 833 834 -0.18834 832 H51 SLES 1 -5.87786 24.1818 -16.6083HAL2 831 0 0 0 0.09835 833 H52 SLES 1 -4.16 1 24.1175 -16.0718HAL2 831 0 0 0 0.09836 834 C6 SLES 1 -5.4944 2 22.7249 -15.0011CTL2 831 835 836 837 -0.18837 835 H61 SLES 1 -6.59227 22.6021 -14.8644HAL2 834 0 0 0 0.09838 836 H62 SLES 1 -5.135 5 21.8968 -15.656HAL2 834 0 0 0 0.09839 837 C7 SLES 1 -4.7924 7 22.6139 -13.6107CTL2 834 838 839 840 -0.18840 838 H71 SLES 1 -5.4076 9 23.1442 -12.8504HAL2 837 0 0 0 0.09841 839 H72 SLES 1 -3.8012 5 23.1171 -13.6623HAL2 837 0 0 0 0.09842 840 C8 SLES 1 -4.5905 1 21.1458 -13.1597CTL2 837 841 842 843 -0.18843 841 H81 SLES 1 -5.5368 2 20.581 -13.3237HAL2 840 0 0 0 0.09844 842 H82 SLES 1 -3.7976 2 20.6783 -13.7869HAL2 840 0 0 0 0.09845 843 C9 SLES 1 -4.18703 21.0352 -11.668CTL2 840 844 845 846 -0.18846 844 H91 SLES 1 -4.96588 21.5291 -11.0436 HAL2 843 0 0 0 0.09847 845 H92 SLES 1 -3.2268 4 21.5764 -11.5107HAL2 843 0 0 0 0.09848 846 C10 SLES 1 -4.02228 19.5692 -11.2021 CTL2 843 847 848 849 -0.18849 847 H10 SLES 1 -4.98958 19.0337 -11.3376HAL2 846 0 0 0 0.09850 848 H10 SLES 1 -3.2595 3 19.0684 -11.8404HAL2 846 0 0 0 0.09851 849 C11 SLES 1 -3.5882 8 19.4631 -9.7161CTL2 846 850 851 852 -0.18852 850 H11 SLES 1 -4.35765 19.9593 -9.08136HAL2 849 0 0 0 0.09853 851 H11 SLES 1 -2.6300 4 20.0151 -9.58199HAL2 849 0 0 0 0.09854 852 C12 SLES 1 -3.3983 4 18.0052 -9.22307 CTL3 849 853 854 855 -0.27855 853 H12 SLES 1 -4.0793 3 17.7941 -8.36922HAL3 852 0 0 0 0.09856 854 H12 SLES 1 -2.34984 17.8439 -8.88845HAL3 852 0 0 0 0.09857 855 H12 SLES 1 -3.62346 17.2873 -10.0416HAL3 852 0 0 0 0.09858 856 NA SLES 1 29.5652 20.0299 -26.015 NA 0 0 0 0 1859 857 S SLES 1 26.4572 21.912 -25.6299SL 858 859 860 861 1.33860 858 OS1 SLES 1 26.73 3 20.3952 -24.9736OSL 857 862 0 0 -0.28861 859 OS2 SLES 1 27.4934 22.7779 -25.1064O2L 857 0 0 0 -0.65862 860 OS3 SLES 1 26.6146 21.766 -27.0618O2L 857 0 0 0 -0.65863 861 OS4 SLES 1 25.14 8 22.4693 -25.3304O2L 857 0 0 0 -0.65864 862 C2 SLES 1 25.6272 20.0255 -24.0457CC32A 858 863 864 865 -0.11865 863 H2A SLES 1 25.4948 20.8128 -23.2521HCA2 862 0 0 0 0.09866 864 H2B SLES 1 24.67 5 19.9432 -24.6397HCA2 862 0 0 0 0.09867 865 C1 SLES 1 25.960 1 18.617 -23.3593CC32A 862 866 867 868 -0.01868 866 H1B SLES 1 26.946 6 18.6702 -22.8438HCA2 865 0 0 0 0.09869 867 H1A SLES 1 26.002 8 17.8174 -24.1351HCA2 865 0 0 0 0.09870 868 O1 SLES 1 25.0679 18.07 -22.3187OC30A 865 869 0 0 -0.34871 869 C2 SLES 1 23.737 5 18.625 -22.2522CC32A 868 870 871 872 -0.01872 870 H2A SLES 1 23.9484 19.6911 -22.038HCA2 869 0 0 0 0.09873 871 H2B SLES 1 23.386 6 18.5333 -23.3047HCA2 869 0 0 0 0.09874 872 C1 SLES 1 22.627 7 18.1095 -21.2827CC32A 869 873 874 875 -0.01875 873 H1B SLES 1 22.6705 18.6772 -20.3277HCA2 872 0 0 0 0.09876 874 H1A SLES 1 21.633 7 18.2693 -21.7464HCA2 872 0 0 0 0.09877 875 O1 SLES 1 22.5875 16.7419 -20.7623OC30A 872 876 0 0 -0.34878 876 C1 SLES 1 21.2377 16.2254 -20.4702CTL2 875 877 878 879 -0.18879 877 H11 SLES 1 20.5401 17.0798 -20.5378HAL2 876 0 0 0 0.09880 878 H12 SLES 1 21.0678 15.5578 -21.3401HAL2 876 0 0 0 0.09881 879 C2 SLES 1 20.977 3 15.4332 -19.1283CTL2 876 880 881 882 -0.18882 880 H21 SLES 1 21.916 4 15.4086 -18.5314HAL2 879 0 0 0 0.09883 881 H22 SLES 1 20.701 14.3848 -19.3753HAL2 879 0 0 0 0.09884 882 C3 SLES 1 19.8103 16.0905 -18.2425CTL2 879 883 884 885 -0.18885 883 H31 SLES 1 20.2694 16.642 -17.392HAL2 882 0 0 0 0.09886 884 H32 SLES 1 19.2551 16.8226 -18.8622HAL2 882 0 0 0 0.09887 885 C4 SLES 1 18.7893 15.0215 -17.6707 CTL2 882 886 887 888 -0.18888 886 H41 SLES 1 19.024 14.8359 -16.6018HAL2 885 0 0 0 0.09889 887 H42 SLES 1 18.917 2 14.0642 -18.2205HAL2 885 0 0 0 0.09890 888 C5 SLES 1 17.270 7 15.4931 -17.7977CTL2 885 889 890 891 -0.18891 889 H51 SLES 1 17.244 4 16.5939 -17.9561HAL2 888 0 0 0 0.09892 890 H52 SLES 1 16.8137 15.008 -18.6903HAL2 888 0 0 0 0.09893 891 C6 SLES 1 16.4101 15.1405 -16.5263CTL2 888 892 893 894 -0.18894 892 H61 SLES 1 16.711 4 15.8078 -15.6878HAL2 891 0 0 0 0.09895 893 H62 SLES 1 15.335 5 15.3357 -16.7509HAL2 891 0 0 0 0.09896 894 C7 SLES 1 16.5736 13.6537 -16.0779CTL2 891 895 896 897 -0.18897 895 H71 SLES 1 17.5088 13.5548 -15.4834HAL2 894 0 0 0 0.09898 896 H72 SLES 1 16.6706 13.01 -16.9805 HAL2 894 0 0 0 0.09899 897 C8 SLES 1 15.380 7 13.1526 -15.2263CTL2 894 898 899 900 -0.18900 898 H81 SLES 1 15.138 8 13.9171 -14.4528HAL2 897 0 0 0 0.09901 899 H82 SLES 1 14.4891 13.0337 -15.8833HAL2 897 0 0 0 0.09902 900 C9 SLES 1 15.678 4 11.8022 -14.5275CTL2 897 901 902 903 -0.18903 901 H91 SLES 1 16.587 4 11.914 -13.8938HAL2 900 0 0 0 0.09904 902 H92 SLES 1 15.892 6 11.0321 -15.3025 HAL2 900 0 0 0 0.09905 903 C10 SLES 1 14.504 7 11.3166 -13.6444CTL2 900 904 905 906 -0.18906 904 H10 SLES 1 14.3054 12.0763 -12.8544HAL2 903 0 0 0 0.09907 905 H10 SLES 1 13.5899 11.2259 -14.2729HAL2 903 0 0 0 0.09908 906 C11 SLES 1 14.794 3 9.94913 -12.9705 CTL2 903 907 908 909 -0.18909 907 H11 SLES 1 15.7059 10.0469 -12.3377HAL2 906 0 0 0 0.09910 908 H11 SLES 1 15.010 5 9.19719 -13.7635HAL2 906 0 0 0 0.09911 909 C12 SLES 1 13.629 9.42668 -12.0908CTL3 906 910 911 912 -0.27912 910 H12 SLES 1 13.9695 9.28797 -11.041HAL3 909 0 0 0 0.09913 911 H12 SLES 1 13.261 6 8.45006 -12.4762HAL3 909 0 0 0 0.09914 912 H12 SLES 1 12.784 9 10.1502 -12.0968HAL3 909 0 0 0 0.09915 913 NA SLES 1 25.632 -15.8781 -32.295NA 0 0 0 0 1916 914 S SLES 1 27.488 9 -14.9565 -29.2861SL 915 916 917 918 1.33917 915 OS1 SLES 1 25.841 4 -14.7284 -29.4889OSL 914 919 0 0 -0.28918 916 OS2 SLES 1 27.729 6 -16.3737 -29.4623O2L 914 0 0 0 -0.65919 917 OS3 SLES 1 28.1323 -14.2121 -30.3484O2L 914 0 0 0 -0.65920 918 OS4 SLES 1 28.003 -14.5233 -27.9968O2L 914 0 0 0 -0.65921 919 C2 SLES 1 25.2173 -14.3024 -28.2046 CC32A 915 920 921 922 -0.11922 920 H2A SLES 1 25.445 1 -15.0426 -27.3877HCA2 919 0 0 0 0.09923 921 H2B SLES 1 25.640 9 -13.3003 -27.9168HCA2 919 0 0 0 0.09924 922 C1 SLES 1 23.631 9 -14.1837 -28.3995CC32A 919 923 924 925 -0.01925 923 H1B SLES 1 23.22 2 -15.1515 -28.7699HCA2 922 0 0 0 0.09926 924 H1A SLES 1 23.3995 -13.3868 -29.1439HCA2 922 0 0 0 0.09927 925 O1 SLES 1 22.7643 -13.8722 -27.247OC30A 922 926 0 0 -0.34928 926 C2 SLES 1 23.408 8 -13.2974 -26.0908CC32A 925 927 928 929 -0.01929 927 H2A SLES 1 24.1248 -14.0951 -25.812HCA2 926 0 0 0 0.09930 928 H2B SLES 1 23.9744 -12.4453 -26.5305HCA2 926 0 0 0 0.09931 929 C1 SLES 1 22.6435 -12.8173 -24.8175CC32A 926 930 931 932 -0.01932 930 H1B SLES 1 22.5729 -13.6512 -24.0856HCA2 929 0 0 0 0.09933 931 H1A SLES 1 23. 2 -11.9805 -24.3499HCA2 929 0 0 0 0.09934 932 O1 SLES 1 21.246 9 -12.3793 -24.8372OC30A 929 933 0 0 -0.34935 933 C1 SLES 1 20.8954 -11.3708 -23.8206CTL2 932 934 935 936 -0.18936 934 H11 SLES 1 21.749 8 -11.2994 -23.1233HAL2 933 0 0 0 0.09937 935 H12 SLES 1 20.859 2 -10.4472 -24.4346HAL2 933 0 0 0 0.09938 936 C2 SLES 1 19.553 3 -11.5219 -23.0008CTL2 933 937 938 939 -0.18939 937 H21 SLES 1 19.043 1 -12.4625 -23.3069HAL2 936 0 0 0 0.09940 938 H22 SLES 1 18.880 9 -10.6715 -23.2484HAL2 936 0 0 0 0.09941 939 C3 SLES 1 19.8014 -11.5525 -21.4146CTL2 936 940 941 942 -0.18942 940 H31 SLES 1 19.70 4 -12.6006 -21.0539HAL2 939 0 0 0 0.09943 941 H32 SLES 1 20.83 6 -11.2154 -21.2042HAL2 939 0 0 0 0.09944 942 C4 SLES 1 18.7883 -10.6359 -20.611 CTL2 939 943 944 945 -0.18945 943 H41 SLES 1 18.007 1 -11.2784 -20.1538HAL2 942 0 0 0 0.09946 944 H42 SLES 1 18.288 -9.93866 -21.3171HAL2 942 0 0 0 0.09947 945 C5 SLES 1 19.5036 -9.78782 -19.4648CTL2 942 946 947 948 -0.18948 946 H51 SLES 1 20.494 2 -10.2421 -19.2414HAL2 945 0 0 0 0.09949 947 H52 SLES 1 19.6781 -8.7519 -19.8354HAL2 945 0 0 0 0.09950 948 C6 SLES 1 18.6621 -9.72102 -18.1349CTL2 945 949 950 951 -0.18951 949 H61 SLES 1 18.692 9 -10.7155 -17.6357HAL2 948 0 0 0 0.09952 950 H62 SLES 1 19.1295 -8.97764 -17.4476HAL2 948 0 0 0 0.09953 951 C7 SLES 1 17.173 -9.32016 -18.3802CTL2 948 952 953 954 -0.18954 952 H71 SLES 1 16.604 2 -10.2192 -18.7055HAL2 951 0 0 0 0.09955 953 H72 SLES 1 17.1285 -8.56997 -19.2009HAL2 951 0 0 0 0.09956 954 C8 SLES 1 16.498 7 -8.72776 -17.1177CTL2 951 955 956 957 -0.18957 955 H81 SLES 1 16.7378 -9.37213 -16.2408HAL2 954 0 0 0 0.09958 956 H82 SLES 1 16.9167 -7.71372 -16.9238HAL2 954 0 0 0 0.09959 957 C9 SLES 1 14.959 9 -8.62175 -17.2633CTL2 954 958 959 960 -0.18960 958 H91 SLES 1 14.545 9 -9.63125 -17.4865 HAL2 957 0 0 0 0.09961 959 H92 SLES 1 14.721 8 -7.95522 -18.1227HAL2 957 0 0 0 0.09962 960 C10 SLES 1 14.277 6 -8.06722 -15.9904CTL2 957 961 962 963 -0.18963 961 H10 SLES 1 14.496 3 -8.7466 -15.1352 HAL2 960 0 0 0 0.09964 962 H10 SLES 1 14.7068 -7.06731 -15.7539HAL2 960 0 0 0 0.09965 963 C11 SLES 1 12.739 9 -7.93352 -16.1507 CTL2 960 964 965 966 -0.18966 964 H11 SLES 1 12.3145 -8.93724 -16.3803HAL2 963 0 0 0 0.09967 965 H11 SLES 1 12.5262 -7.26781 -17.0179 HAL2 963 0 0 0 0.09968 966 C12 SLES 1 12.0279 -7.36414 -14.8963CTL3 963 967 968 969 -0.27969 967 H12 SLES 1 11.277 4 -8.091 -14.5146HAL3 966 0 0 0 0.09970 968 H12 SLES 1 11.5061 -6.41402 -15.1459HAL3 966 0 0 0 0.09971 969 H12 SLES 1 12.7666 -7.1615 -14.0904HAL3 966 0 0 0 0.09972 970 NA SLES 1 -4.1475 9 -25.2172 -36.0413 NA 0 0 0 0 1973 971 S SLES 1 -6.74059 -25.821 -33.5389SL 972 973 974 975 1.33974 972 OS1 SLES 1 -5.4552 1 -24.7658 -33.3346OSL 971 976 0 0 -0.28975 973 OS2 SLES 1 -7.4493 5 -25.3771 -34.7213O2L 971 0 0 0 -0.65976 974 OS3 SLES 1 -6.1575 1 -27.1251 -33.775O2L 971 0 0 0 -0.65977 975 OS4 SLES 1 -7.65354 -25.8845 -32.4088O2L 971 0 0 0 -0.65978 976 C2 SLES 1 -5.6394 1 -23.962 -32.0934CC32A 972 977 978 979 -0.11979 977 H2A SLES 1 -6.629 -23.4258 -32.1108HCA2 976 0 0 0 0.09980 978 H2B SLES 1 -5.61812 -24.6589 -31.2102HCA2 976 0 0 0 0.09981 979 C1 SLES 1 -4.4496 7 -22.8966 -31.9707CC32A 976 980 981 982 -0.01982 980 H1B SLES 1 -4.413 4 -22.2617 -32.8858HCA2 979 0 0 0 0.09983 981 H1A SLES 1 -3.4748 8 -23.4269 -31.8624HCA2 979 0 0 0 0.09984 982 O1 SLES 1 -4.45104 -21.9063 -30.8764OC30A 979 983 0 0 -0.34985 983 C2 SLES 1 -5.30013 -22.195 -29.7458CC32A 982 984 985 986 -0.01986 984 H2A SLES 1 -6.3013 4 -22.2279 -30.2184HCA2 983 0 0 0 0.09987 985 H2B SLES 1 -4.99641 -23.2316 -29.4764HCA2 983 0 0 0 0.09988 986 C1 SLES 1 -5.36188 -21.3152 -28.4576CC32A 983 987 988 989 -0.01989 987 H1B SLES 1 -6.1523 5 -20.5414 -28.5693HCA2 986 0 0 0 0.09990 988 H1A SLES 1 -5.6125 -21.9559 -27.5885HCA2 986 0 0 0 0.09991 989 O1 SLES 1 -4.25078 -20.4776 -28.0028OC30A 986 990 0 0 -0.34992 990 C1 SLES 1 -4.174 3 -20.2819 -26.5434CTL2 989 991 992 993 -0.18993 991 H11 SLES 1 -5.113 2 -20.6741 -26.1123HAL2 990 0 0 0 0.09994 992 H12 SLES 1 -3.34542 -20.9693 -26.2754HAL2 990 0 0 0 0.09995 993 C2 SLES 1 -3.88491 -18.8417 -25.9619CTL2 990 994 995 996 -0.18996 994 H21 SLES 1 -3.8109 3 -18.1169 -26.8033HAL2 993 0 0 0 0.09997 995 H22 SLES 1 -2.906 1 -18.8549 -25.4343HAL2 993 0 0 0 0.09998 996 C3 SLES 1 -5.02503 -18.3487 -24.9443CTL2 993 997 998 999 -0.18999 997 H31 SLES 1 -5.67212 -17.6045 -25.4597 HAL2 996 0 0 0 0.091000 998 H32 SLES 1 -5.658 5 -19.214 -24.6646HAL2 996 0 0 0 0.091001 999 C4 SLES 1 -4.4379 2 -17.6936 -23.6258CTL2 996 1000 1001 1002 -0.181002 1000 H41 SLES 1 -4.51631 -16.5894 -23.7072HAL2 999 0 0 0 0.091003 1001 H42 SLES 1 -3.3613 9 -17.9547 -23.5367HAL2 999 0 0 0 0.091004 1002 C5 SLES 1 -5.19865 -18.1756 -22.3091CTL2 999 1003 1004 1005 -0.181005 1003 H51 SLES 1 -6.1814 6 -18.6105 -22.5961HAL2 1002 0 0 0 0.091006 1004 H52 SLES 1 -4.6006 1 -18.9765 -21.8173HAL2 1002 0 0 0 0.091007 1005 C6 SLES 1 -5.43914 -17.0095 -21.2776CTL2 1002 1006 1007 1008 -0.181008 1006 H61 SLES 1 -6.2276 2 -16.3312 -21.6742HAL2 1005 0 0 0 0.091009 1007 H62 SLES 1 -5.81026 -17.444 -20.32HAL2 1005 0 0 0 0.091010 1008 C7 SLES 1 -4.1485 8 -16.1782 -20.9921CTL2 1005 1009 1010 1011 -0.181011 1009 H71 SLES 1 -4.0058 8 -15.4374 -21.8098 HAL2 1008 0 0 0 0.091012 1010 H72 SLES 1 -3.2694 -16.8603 -20.9892HAL2 1008 0 0 0 0.091013 1011 C8 SLES 1 -4.2095 6 -15.4276 -19.6383CTL2 1008 1012 1013 1014 -0.181014 1012 H81 SLES 1 -5.1982 5 -14.9222 -19.5463HAL2 1011 0 0 0 0.091015 1013 H82 SLES 1 -4.1218 7 -16.1657 -18.8088HAL2 1011 0 0 0 0.091016 1014 C9 SLES 1 -3.08569 -14.3707 -19.4966CTL2 1011 1015 1016 1017 -0.181017 1015 H91 SLES 1 -3.15595 -13.6502 -20.3429HAL2 1014 0 0 0 0.091018 1016 H92 SLES 1 -2.098 -14.8804 -19.5606HAL2 1014 0 0 0 0.091019 1017 C10 SLES 1 -3.16557 -13.5909 -18.1628CTL2 1014 1018 1019 1020 -0.181020 1018 H10 SLES 1 -4.1443 2 -13.0619 -18.1089HAL2 1017 0 0 0 0.091021 1019 H10 SLES 1 -3.1176 6 -14.3127 -17.3161HAL2 1017 0 0 0 0.091022 1020 C11 SLES 1 -2.02053 -12.5547 -18.0107 CTL2 1017 1021 1022 1023 -0.181023 1021 H11 SLES 1 -2.0769 4 -11.8312 -18.8559HAL2 1020 0 0 0 0.091024 1022 H11 SLES 1 -1.04407 -13.086 -18.0832HAL2 1020 0 0 0 0.091025 1023 C12 SLES 1 -2.0632 -11.7676 -16.6754CTL3 1020 1024 1025 1026 -0.271026 1024 H12 SLES 1 -2.15467 -10.6767 -16.8725HAL3 1023 0 0 0 0.091027 1025 H12 SLES 1 -1.1330 1 -11.9455 -16.0919HAL3 1023 0 0 0 0.091028 1026 H12 SLES 1 -2.9329 2 -12.0911 -16.0629HAL3 1023 0 0 0 0.091029 1027 NA SLES 1 -22.2581 1.4416 -38.139NA 0 0 0 0 11030 1028 S SLES 1 -19.3728 3.68182 -38.0546SL 1029 1030 1031 1032 1.331031 1029 OS1 SLES 1 -19.883 3 2.74652 -36.7615 OSL 1028 1033 0 0 -0.281032 1030 OS2 SLES 1 -19.1099 2.76411 -39.1437O2L 1028 0 0 0 -0.651033 1031 OS3 SLES 1 -20.486 9 4.54222 -38.3939O2L 1028 0 0 0 -0.651034 1032 OS4 SLES 1 -18.1906 4.4853 -37.7876O2L 1028 0 0 0 -0.651035 1033 C2 SLES 1 -18.88 2.7959 -35.6609CC32A 1029 1034 1035 1036 -0.111036 1034 H2A SLES 1 -17.86 5 2.48413 -36.0345HCA2 1033 0 0 0 0.091037 1035 H2B SLES 1 -18.8192 3.85308 -35.2802HCA2 1033 0 0 0 0.091038 1036 C1 SLES 1 -19.3431 1.82061 -34.4776CC32A 1033 1037 1038 1039 -0.011039 1037 H1B SLES 1 -19.489 6 0.788801 -34.8722HCA2 1036 0 0 0 0.091040 1038 H1A SLES 1 -20.305 8 2.17967 -34.0446HCA2 1036 0 0 0 0.091041 1039 O1 SLES 1 -18.4708 1.61 -33.306OC30A 1036 1040 0 0 -0.341042 1040 C2 SLES 1 -17.4339 2.58997 -33.0888 CC32A 1039 1041 1042 1043 -0.011043 1041 H2A SLES 1 -16.8376 2.4968 -34.0176HCA2 1040 0 0 0 0.091044 1042 H2B SLES 1 -17.999 5 3.54835 -33.1203HCA2 1040 0 0 0 0.091045 1043 C1 SLES 1 -16.47 8 2.58558 -31.8545CC32A 1040 1044 1045 1046 -0.011046 1044 H1B SLES 1 -15.5637 1.99854 -32.0902HCA2 1043 0 0 0 0.091047 1045 H1A SLES 1 -16.1803 3.62688 -31.6186HCA2 1043 0 0 0 0.091048 1046 O1 SLES 1 -16.8341 1.99185 -30.5648 OC30A 1043 1047 0 0 -0.341049 1047 C1 SLES 1 -16.20 4 2.62503 -29.3918CTL2 1046 1048 1049 1050 -0.181050 1048 H11 SLES 1 -15.4303 3.31693 -29.7711HAL2 1047 0 0 0 0.091051 1049 H12 SLES 1 -17.047 8 3.2218 -28.9878 HAL2 1047 0 0 0 0.091052 1050 C2 SLES 1 -15.592 5 1.72084 -28.2495CTL2 1047 1051 1052 1053 -0.181053 1051 H21 SLES 1 -15.70 1 0.650423 -28.5346HAL2 1050 0 0 0 0.091054 1052 H22 SLES 1 -16.16 7 1.88538 -27.3118HAL2 1050 0 0 0 0.091055 1053 C3 SLES 1 -14.0414 2.03652 -27.9792CTL2 1050 1054 1055 1056 -0.181056 1054 H31 SLES 1 -13.4239 1.23102 -28.4354HAL2 1053 0 0 0 0.091057 1055 H32 SLES 1 -13.775 2 2.99112 -28.4752HAL2 1053 0 0 0 0.091058 1056 C4 SLES 1 -13.6901 2.14265 -26.4372CTL2 1053 1057 1058 1059 -0.181059 1057 H41 SLES 1 -13.1994 1.20073 -26.1145HAL2 1056 0 0 0 0.091060 1058 H42 SLES 1 -14.6303 2.25552 -25.8556HAL2 1056 0 0 0 0.091061 1059 C5 SLES 1 -12.7275 3.37182 -26.1096CTL2 1056 1060 1061 1062 -0.181062 1060 H51 SLES 1 -12.2365 3.70894 -27.0492HAL2 1059 0 0 0 0.091063 1061 H52 SLES 1 -13.339 4.21774 -25.7206HAL2 1059 0 0 0 0.091064 1062 C6 SLES 1 -11.615 1 3.0155 -25.0528CTL2 1059 1063 1064 1065 -0.181065 1063 H61 SLES 1 -10.861 4 2.34958 -25.5298HAL2 1062 0 0 0 0.091066 1064 H62 SLES 1 -11.097 3.9529 -24.7424HAL2 1062 0 0 0 0.091067 1065 C7 SLES 1 -12.189 3 2.30836 -23.7845CTL2 1062 1066 1067 1068 -0.181068 1066 H71 SLES 1 -12.3366 1.22826 -24.0068HAL2 1065 0 0 0 0.091069 1067 H72 SLES 1 -13.1823 2.74761 -23.5411HAL2 1065 0 0 0 0.091070 1068 C8 SLES 1 -11.260 6 2.44631 -22.5524CTL2 1065 1069 1070 1071 -0.181071 1069 H81 SLES 1 -10.2134 2.2201 -22.8585HAL2 1068 0 0 0 0.091072 1070 H82 SLES 1 -11.293 3.49844 -22.1883HAL2 1068 0 0 0 0.091073 1071 C9 SLES 1 -11.666 2 1.49774 -21.3965CTL2 1068 1072 1073 1074 -0.181074 1072 H91 SLES 1 -11.662 2 0.448382 -21.7696HAL2 1071 0 0 0 0.091075 1073 H92 SLES 1 -12.702 7 1.74307 -21.0725HAL2 1071 0 0 0 0.091076 1074 C10 SLES 1 -10.7183 1.60334 -20.1784CTL2 1071 1075 1076 1077 -0.181077 1075 H10 SLES 1 -9.6852 4 1.33524 -20.4971HAL2 1074 0 0 0 0.091078 1076 H10 SLES 1 -10.7047 2.65705 -19.8185HAL2 1074 0 0 0 0.091079 1077 C11 SLES 1 -11.145 4 0.674528 -19.0109CTL2 1074 1078 1079 1080 -0.181080 1078 H11 SLES 1 -11.150 8 -0.378686 -19.374 HAL2 1077 0 0 0 0.091081 1079 H11 SLES 1 -12.185 3 0.93443 -18.7078HAL2 1077 0 0 0 0.091082 1080 C12 SLES 1 -10.2238 0.76967 -17.7674CTL3 1077 1081 1082 1083 -0.271083 1081 H12 SLES 1 -9.77655 -0.223309 -17.541HAL3 1080 0 0 0 0.091084 1082 H12 SLES 1 -10.8046 1.10732 -16.8809HAL3 1080 0 0 0 0.091085 1083 H12 SLES 1 -9.40147 1.4954 -17.9497HAL3 1080 0 0 0 0.091086 1084 NA SLES 1 8.8082 6 9.52799 -42.234 NA 0 0 0 0 11087 1085 S SLES 1 5.2452 2 9.63762 -41.4321SL 1086 1087 1088 1089 1.331088 1086 OS1 SLES 1 6.4449 6 9.18608 -40.3531 OSL 1085 1090 0 0 -0.281089 1087 OS2 SLES 1 5.57668 10.9762 -41.8746O2L 1085 0 0 0 -0.651090 1088 OS3 SLES 1 5.335 7 8.71496 -42.5443O2L 1085 0 0 0 -0.651091 1089 OS4 SLES 1 3.8999 2 9.6172 -40.8805 O2L 1085 0 0 0 -0.651092 1090 C2 SLES 1 5.8799 1 9.04718 -38.9814CC32A 1086 1091 1092 1093 -0.111093 1091 H2A SLES 1 5.36279 9.99633 -38.6669HCA2 1090 0 0 0 0.091094 1092 H2B SLES 1 5.1298 2 8.20838 -38.9873 HCA2 1090 0 0 0 0.091095 1093 C1 SLES 1 7.06104 8.70943 -37.9534CC32A 1090 1094 1095 1096 -0.011096 1094 H1B SLES 1 7.84915 9.49522 -38.0101HCA2 1093 0 0 0 0.091097 1095 H1A SLES 1 7.51671 7.72449 -38.2091HCA2 1093 0 0 0 0.091098 1096 O1 SLES 1 6.78209 8.61913 -36.5071OC30A 1093 1097 0 0 -0.341099 1097 C2 SLES 1 5.4015 5 8.44215 -36.1258CC32A 1096 1098 1099 1100 -0.011100 1098 H2A SLES 1 4.93472 9.35824 -36.5378 HCA2 1097 0 0 0 0.091101 1099 H2B SLES 1 5.09127 7.57137 -36.7461HCA2 1097 0 0 0 0.091102 1100 C1 SLES 1 4.925 9 8.23314 -34.6536 CC32A 1097 1101 1102 1103 -0.011103 1101 H1B SLES 1 4.69467 9.21721 -34.1908HCA2 1100 0 0 0 0.091104 1102 H1A SLES 1 4.0062 2 7.61444 -34.6505HCA2 1100 0 0 0 0.091105 1103 O1 SLES 1 5.77425 7.65589 -33.6096OC30A 1100 1104 0 0 -0.341106 1104 C1 SLES 1 5.0523 4 6.91791 -32.5569CTL2 1103 1105 1106 1107 -0.181107 1105 H11 SLES 1 3.9755 8 7.12582 -32.693 HAL2 1104 0 0 0 0.091108 1106 H12 SLES 1 5.2519 6 5.86719 -32.8526 HAL2 1104 0 0 0 0.091109 1107 C2 SLES 1 5.4461 6 7.1319 -31.0419CTL2 1104 1108 1109 1110 -0.181110 1108 H21 SLES 1 6.25146 7.89765 -30.9792HAL2 1107 0 0 0 0.091111 1109 H22 SLES 1 5.8480 3 6.17831 -30.6347HAL2 1107 0 0 0 0.091112 1110 C3 SLES 1 4.2019 9 7.60513 -30.1438CTL2 1107 1111 1112 1113 -0.181113 1111 H31 SLES 1 4.2992 8 8.69416 -29.9369HAL2 1110 0 0 0 0.091114 1112 H32 SLES 1 3.2647 2 7.45001 -30.7145HAL2 1110 0 0 0 0.091115 1113 C4 SLES 1 4.1003 1 6.82727 -28.7665CTL2 1110 1114 1115 1116 -0.181116 1114 H41 SLES 1 4.48995 7.47822 -27.9562HAL2 1113 0 0 0 0.091117 1115 H42 SLES 1 4.7386 4 5.91873 -28.8125HAL2 1113 0 0 0 0.091118 1116 C5 SLES 1 2.60603 6.39339 -28.4149CTL2 1113 1117 1118 1119 -0.181119 1117 H51 SLES 1 1.8993 5 6.99559 -29.0276HAL2 1116 0 0 0 0.091120 1118 H52 SLES 1 2.46626 5.32189 -28.6856HAL2 1116 0 0 0 0.091121 1119 C6 SLES 1 2.2529 5 6.58716 -26.892CTL2 1116 1120 1121 1122 -0.181122 1120 H61 SLES 1 2.1542 5 7.67506 -26.678 HAL2 1119 0 0 0 0.091123 1121 H62 SLES 1 1.268 6 6.10606 -26.6845 HAL2 1119 0 0 0 0.091124 1122 C7 SLES 1 3.3282 3 5.97611 -25.9388CTL2 1119 1123 1124 1125 -0.181125 1123 H71 SLES 1 4.1756 6.69055 -25.8424HAL2 1122 0 0 0 0.091126 1124 H72 SLES 1 3.7205 3 5.03638 -26.3875HAL2 1122 0 0 0 0.091127 1125 C8 SLES 1 2.76828 5.66649 -24.528CTL2 1122 1126 1127 1128 -0.181128 1126 H81 SLES 1 2.1770 7 6.54075 -24.1709HAL2 1125 0 0 0 0.091129 1127 H82 SLES 1 2.08291 4.79087 -24.5927HAL2 1125 0 0 0 0.091130 1128 C9 SLES 1 3.88728 5.3589 -23.5016CTL2 1125 1129 1130 1131 -0.181131 1129 H91 SLES 1 4.58875 6.2229 -23.4593HAL2 1128 0 0 0 0.091132 1130 H92 SLES 1 4.45995 4.46812 -23.8452HAL2 1128 0 0 0 0.091133 1131 C10 SLES 1 3.3357 5.08745 -22.0819CTL2 1128 1132 1133 1134 -0.181134 1132 H10 SLES 1 2.7824 7 5.98735 -21.7285HAL2 1131 0 0 0 0.091135 1133 H10 SLES 1 2.6173 2 4.2378 -22.1272HAL2 1131 0 0 0 0.091136 1134 C11 SLES 1 4.45665 4.74958 -21.0635CTL2 1131 1135 1136 1137 -0.181137 1135 H11 SLES 1 5.1686 8 5.60512 -21.0167HAL2 1134 0 0 0 0.091138 1136 H11 SLES 1 5.0182 8 3.86017 -21.4302HAL2 1134 0 0 0 0.091139 1137 C12 SLES 1 3.93397 4.45579 -19.6334CTL3 1134 1138 1139 1140 -0.271140 1138 H12 SLES 1 4.3765 8 5.17114 -18.9056HAL3 1137 0 0 0 0.091141 1139 H12 SLES 1 4.20832 3.42246 -19.3263HAL3 1137 0 0 0 0.091142 1140 H12 SLES 1 2.82705 4.55381 -19.5981HAL3 1137 0 0 0 0.093 1 NA SLES 1 9.176445285 -10.72064219 41.86815884 NA 0 0 0 0 1 4 2 S SLES 1 7.284707249 -7.611376833 41.54529999 SL 3 4 5 6 1.33 5 3 OS1 SLES 1 7.843608028 -8.518097769 40.25190238 OSL 2 7 0 0 -0.28 6 4 OS2 SLES 1 6.439723341 -8.491202019 42.32594291 O2L 2 0 0 0 -0.65 7 5 OS3 SLES 1 8.454886048 -7.242666297 42.31426993 O2L 2 0 0 0 -0.65 8 6 OS4 SLES 1 6.543698209 -6.418097399 41.16923631 O2L 2 0 0 0 -0.65 9 7 C2 SLES 1 7.280729656 -7.996766365 38.97452683 CC32A 3 8 9 10 -0.11 10 8 H2A SLES 1 6.156223552 -7.969264999 39.01804841 HCA2 7 0 0 0 0.09 11 9 H2B SLES 1 7.664859052 -6.95112458 38.81536969 HCA2 7 0 0 0 0.09 12 10 C1 SLES 1 7.75176275 -8.936010327 37.76549501 CC32A 7 11 12 13 -0.01 13 11 H1B SLES 1 7.448681913 -9.98985065 37.96385414 HCA2 10 0 0 0 0.09 14 12 H1A SLES 1 8.861199441 -8.894544261 37.66263396 HCA2 10 0 0 0 0.09 15 13 O1 SLES 1 7.24829421 -8.694644437 36.39941711 OC30A 10 14 0 0 -0.34 16 14 C2 SLES 1 6.678045761 -7.394185796 36.14207315 CC32A 13 15 16 17 -0.01 17 15 H2A SLES 1 5.833604243 -7.37257694 36.85852968 HCA2 14 0 0 0 0.09 18 16 H2B SLES 1 7.474705107 -6.706870386 36.50578844 HCA2 14 0 0 0 0.09 19 17 C1 SLES 1 6.181223184 -6.924790999 34.73846535 CC32A 14 18 19 20 -0.01 20 18 H1B SLES 1 5.104176632 -7.173422808 34.61930638 HCA2 17 0 0 0 0.09 21 19 H1A SLES 1 6.303322101 -5.826229004 34.65563722 HCA2 17 0 0 0 0.09 22 20 O1 SLES 1 6.704880376 -7.46004192 33.48064891 OC30A 17 21 0 0 -0.34 23 21 C1 SLES 1 6.680459059 -6.520044566 32.34494697 CTL2 20 22 23 24 -0.18 24 22 H11 SLES 1 6.081385378 -5.645882003 32.65819528 HAL2 21 0 0 0 0.09 25 23 H12 SLES 1 7.747014542 -6.218955044 32.28941852 HAL2 21 0 0 0 0.09 26 24 C2 SLES 1 6.190272829 -7.018388958 30.92805324 CTL2 21 25 26 27 -0.18 27 25 H21 SLES 1 5.873709577 -8.082630195 31.00540921 HAL2 24 0 0 0 0.09 28 26 H22 SLES 1 7.039727349 -6.965008481 30.21239997 HAL2 24 0 0 0 0.09 29 27 C3 SLES 1 4.966846389 -6.147742064 30.35915474 CTL2 24 28 29 30 -0.18 30 28 H31 SLES 1 4.024853535 -6.728405913 30.47648921 HAL2 27 0 0 0 0.09 31 29 H32 SLES 1 4.872258136 -5.221486852 30.9602568 HAL2 27 0 0 0 0.09 32 30 C4 SLES 1 5.142078293 -5.755212888 28.83355551 CTL2 27 31 32 33 -0.18 33 31 H41 SLES 1 4.505017004 -6.421574747 28.2152969 HAL2 30 0 0 0 0.09 34 32 H42 SLES 1 6.199766206 -5.918195837 28.53395137 HAL2 30 0 0 0 0.09 35 33 C5 SLES 1 4.74859144 -4.237271706 28.54064671 CTL2 30 34 35 36 -0.18 36 34 H51 SLES 1 4.128545021 -3.85423546 29.38104544 HAL2 33 0 0 0 0.09 37 35 H52 SLES 1 5.677606119 -3.62434447 28.49380759 HAL2 33 0 0 0 0.09 38 36 C6 SLES 1 3.94911249 -4.059164051 27.19509728 CTL2 33 37 38 39 -0.18 39 37 H61 SLES 1 2.920853889 -4.464359893 27.32765665 HAL2 36 0 0 0 0.09 40 38 H62 SLES 1 3.862276789 -2.971131438 26.96683598 HAL2 36 0 0 0 0.09 41 39 C7 SLES 1 4.628452067 -4.779130211 25.98744188 CTL2 36 40 41 42 -0.18 42 40 H71 SLES 1 4.362718529 -5.859176269 26.01279068 HAL2 39 0 0 0 0.09 43 41 H72 SLES 1 5.733474019 -4.694774865 26.08817002 HAL2 39 0 0 0 0.09 44 42 C8 SLES 1 4.199428018 -4.187353108 24.62168539 CTL2 39 43 44 45 -0.18 45 43 H81 SLES 1 3.092421833 -4.061570777 24.61086182 HAL2 42 0 0 0 0.09 46 44 H82 SLES 1 4.661299716 -3.181144011 24.49987703 HAL2 42 0 0 0 0.09 47 45 C9 SLES 1 4.618557702 -5.08448422 23.43012921 CTL2 42 46 47 48 -0.18 48 46 H91 SLES 1 4.180572353 -6.099142951 23.56788774 HAL2 45 0 0 0 0.09 49 47 H92 SLES 1 5.72716752 -5.186760375 23.42531132 HAL2 45 0 0 0 0.09 50 48 C10 SLES 1 4.158127451 -4.517548713 22.06631569 CTL2 45 49 50 51 -0.18 51 49 H10 SLES 1 3.04714508 -4.437046638 22.06233617 HAL2 48 0 0 0 0.09 52 50 H10 SLES 1 4.577637954 -3.494082576 21.93762824 HAL2 48 0 0 0 0.09 53 51 C11 SLES 1 4.60617159 -5.402620669 20.87305835 CTL2 48 52 53 54 -0.18 54 52 H11 SLES 1 4.178475207 -6.423083136 21.00285893 HAL2 51 0 0 0 0.09 55 53 H11 SLES 1 5.716158334 -5.494868372 20.89180933 HAL2 51 0 0 0 0.09 56 54 C12 SLES 1 4.173820327 -4.851881693 19.48947048 CTL3 51 55 56 57 -0.27 57 55 H12 SLES 1 3.531558347 -5.5916113 18.96255341 HAL3 54 0 0 0 0.09 58 56 H12 SLES 1 5.06695957 -4.645522098 18.85934058 HAL3 54 0 0 0 0.09 59 57 H12 SLES 1 3.599979451 -3.907374816 19.61088137 HAL3 54 0 0 0 0.09 60 58 NA SLES 1 -18.39656936 -8.888009882 39.174629 NA 0 0 0 0 1 61 59 S SLES 1 -19.5052234 -5.718464715 37.7340349 SL 60 61 62 63 1.33 62 60 OS1 SLES 1 -18.34745019 -6.71661392 37.04799576 OSL 59 64 0 0 -0.28 63 61 OS2 SLES 1 -20.70630851 -6.516881624 37.86601423 O2L 59 0 0 0 -0.65 64 62 OS3 SLES 1 -19.00430558 -5.362409564 39.0450981 O2L 59 0 0 0 -0.65 65 63 OS4 SLES 1 -19.79209281 -4.514739628 36.97036877 O2L 59 0 0 0 -0.65 66 64 C2 SLES 1 -17.99913883 -6.238968308 35.680209 CC32A 60 65 66 67 -0.11 67 65 H2A SLES 1 -18.92198587 -6.158764355 35.0406114 HCA2 64 0 0 0 0.09 68 66 H2B SLES 1 -17.52632172 -5.221522019 35.7668125 HCA2 64 0 0 0 0.09 69 67 C1 SLES 1 -16.96417714 -7.261148465 35.00952923 CC32A 64 68 69 70 -0.01 70 68 H1B SLES 1 -17.39618694 -8.288333323 35.00300573 HCA2 67 0 0 0 0.09 71 69 H1A SLES 1 -16.01326699 -7.275019548 35.59153188 HCA2 67 0 0 0 0.09 72 70 O1 SLES 1 -16.53435576 -7.070158903 33.6107142 OC30A 67 71 0 0 -0.34 73 71 C2 SLES 1 -16.74840143 -5.760885438 33.04274472 CC32A 70 72 73 74 -0.01 74 72 H2A SLES 1 -17.84971445 -5.663469645 33.10966392 HCA2 71 0 0 0 0.09 75 73 H2B SLES 1 -16.28241174 -5.091706612 33.8006436 HCA2 71 0 0 0 0.09 76 74 C1 SLES 1 -16.27542268 -5.344704284 31.61433184 CC32A 71 75 76 77 -0.01 77 75 H1B SLES 1 -17.08186909 -5.550717051 30.87727767 HCA2 74 0 0 0 0.09 78 76 H1A SLES 1 -16.05402744 -4.258662166 31.60414537 HCA2 74 0 0 0 0.09 79 77 O1 SLES 1 -15.14192743 -5.968813119 30.92986908 OC30A 74 78 0 0 -0.34 80 78 C1 SLES 1 -14.41955479 -5.090168502 29.9916944 CTL2 77 79 80 81 -0.18 81 79 H11 SLES 1 -15.02626266 -4.174633467 29.86973077 HAL2 78 0 0 0 0.09 82 80 H12 SLES 1 -13.51361417 -4.840610367 30.58183951 HAL2 78 0 0 0 0.09 83 81 C2 SLES 1 -13.99882916 -5.640392486 28.57167291 CTL2 78 82 83 84 -0.18 84 82 H21 SLES 1 -14.37005132 -6.683759963 28.46038919 HAL2 81 0 0 0 0.09 85 83 H22 SLES 1 -12.88891454 -5.663182348 28.50723529 HAL2 81 0 0 0 0.09 86 84 C3 SLES 1 -14.57791833 -4.747090584 27.36954512 CTL2 81 85 86 87 -0.18 87 85 H31 SLES 1 -15.44013997 -5.277862999 26.90787109 HAL2 84 0 0 0 0.09 88 86 H32 SLES 1 -14.94982647 -3.786974596 27.7795219 HAL2 84 0 0 0 0.09 89 87 C4 SLES 1 -13.50017222 -4.444212524 26.24750832 CTL2 84 88 89 90 -0.18 90 88 H41 SLES 1 -13.68517053 -5.113138427 25.38122737 HAL2 87 0 0 0 0.09 91 89 H42 SLES 1 -12.48695524 -4.670142108 26.64421599 HAL2 87 0 0 0 0.09 92 90 C5 SLES 1 -13.53698983 -2.92779828 25.75364072 CTL2 87 91 92 93 -0.18 93 91 H51 SLES 1 -14.50852669 -2.473329758 26.04863028 HAL2 90 0 0 0 0.09 94 92 H52 SLES 1 -12.72505904 -2.360522471 26.26345296 HAL2 90 0 0 0 0.09 95 93 C6 SLES 1 -13.36028397 -2.785542857 24.19481725 CTL2 90 94 95 96 -0.18 96 94 H61 SLES 1 -14.28866798 -3.136592826 23.69089418 HAL2 93 0 0 0 0.09 97 95 H62 SLES 1 -13.21972664 -1.708335019 23.94317159 HAL2 93 0 0 0 0.09 98 96 C7 SLES 1 -12.14482421 -3.59824942 23.64668339 CTL2 93 97 98 99 -0.18 99 97 H71 SLES 1 -12.4454321 -4.662420389 23.52448925 HAL2 96 0 0 0 0.09 100 98 H72 SLES 1 -11.31612956 -3.558348639 24.38830903 HAL2 96 0 0 0 0.09 101 99 C8 SLES 1 -11.631984 -3.06101815 22.28729749 CTL2 96 100 101 102 -0.18 102 100 H81 SLES 1 -12.50173719 -2.886435471 21.61316744 HAL2 99 0 0 0 0.09 103 101 H82 SLES 1 -11.12200897 -2.08441902 22.45100178 HAL2 99 0 0 0 0.09 104 102 C9 SLES 1 -10.646091 -4.037931898 21.59883937 CTL2 99 103 104 105 -0.18 105 103 H91 SLES 1 -11.1470736 -5.023186993 21.46234855 HAL2 102 0 0 0 0.09 106 104 H92 SLES 1 -9.764123829 -4.189965927 22.26104698 HAL2 102 0 0 0 0.09 107 105 C10 SLES 1 -10.16119247 -3.523969935 20.2225706 CTL2 102 106 107 108 -0.18 108 106 H10 SLES 1 -11.04127528 -3.394017126 19.55223877 HAL2 105 0 0 0 0.09 109 107 H10 SLES 1 -9.679796627 -2.528618956 20.35511087 HAL2 105 0 0 0 0.09 110 108 C11 SLES 1 -9.150358681 -4.490241328 19.54989413 CTL2 105 109 110 111 -0.18 111 109 H11 SLES 1 -9.638758276 -5.48216956 19.4132916 HAL2 108 0 0 0 0.09 112 110 H11 SLES 1 -8.280688436 -4.631084011 20.23163368 HAL2 108 0 0 0 0.09 113 111 C12 SLES 1 -8.632305414 -3.994744687 18.17488129 CTL3 108 112 113 114 -0.27 114 112 H12 SLES 1 -8.880977292 -4.731787764 17.37972612 HAL3 111 0 0 0 0.09 115 113 H12 SLES 1 -7.528201874 -3.862353257 18.20269446 HAL3 111 0 0 0 0.09 116 114 H12 SLES 1 -9.099515239 -3.020332746 17.91341706 HAL3 111 0 0 0 0.09 117 115 NA SLES 1 -9.579010714 23.01557433 36.477499 NA 0 0 0 0 1 118 116 S SLES 1 -10.74040168 24.61378882 33.40384918 SL 117 118 119 120 1.33 119 117 OS1 SLES 1 -9.850528646 23.19503066 33.45524562 OSL 116 121 0 0 -0.28 120 118 OS2 SLES 1 -11.93727028 24.37356431 34.18313813 O2L 116 0 0 0 -0.65 121 119 OS3 SLES 1 -9.927078066 25.62299232 34.04928983 O2L 116 0 0 0 -0.65 122 120 OS4 SLES 1 -11.1007842 25.05092965 32.06464553 O2L 116 0 0 0 -0.65 123 121 C2 SLES 1 -9.788520373 22.57529645 32.10158715 CC32A 117 122 123 124 -0.11 124 122 H2A SLES 1 -10.82418843 22.41111055 31.69219847 HCA2 121 0 0 0 0.09 125 123 H2B SLES 1 -9.23156417 23.27161059 31.41514739 HCA2 121 0 0 0 0.09 126 124 C1 SLES 1 -9.01616783 21.17507908 32.19471173 CC32A 121 125 126 127 -0.01 127 125 H1B SLES 1 -9.515959835 20.51535337 32.94087103 HCA2 124 0 0 0 0.09 128 126 H1A SLES 1 -7.96133097 21.3439414 32.51401459 HCA2 124 0 0 0 0.09 129 127 O1 SLES 1 -8.904214257 20.30940911 31.00475845 OC30A 124 128 0 0 -0.34 130 128 C2 SLES 1 -9.14105121 20.93570195 29.72637376 CC32A 127 129 130 131 -0.01 131 129 H2A SLES 1 -10.18702831 21.28323248 29.83597675 HCA2 128 0 0 0 0.09 132 130 H2B SLES 1 -8.464018069 21.81867855 29.76292292 HCA2 128 0 0 0 0.09 133 131 C1 SLES 1 -8.976652424 20.20530609 28.35641977 CC32A 128 132 133 134 -0.01 134 132 H1B SLES 1 -9.943671745 19.74473626 28.05843492 HCA2 131 0 0 0 0.09 135 133 H1A SLES 1 -8.680544134 20.94147038 27.58247589 HCA2 131 0 0 0 0.09 136 134 O1 SLES 1 -8.081193034 19.06467656 28.15659646 OC30A 131 135 0 0 -0.34 137 135 C1 SLES 1 -7.527073261 18.93796196 26.79611677 CTL2 134 136 137 138 -0.18 138 136 H11 SLES 1 -8.073285961 19.65233977 26.15386292 HAL2 135 0 0 0 0.09 139 137 H12 SLES 1 -6.493741625 19.3131941 26.94680014 HAL2 135 0 0 0 0.09 140 138 C2 SLES 1 -7.4858407 17.5214332 26.09757279 CTL2 135 139 140 141 -0.18 141 139 H21 SLES 1 -7.95184196 16.7686592 26.77209467 HAL2 138 0 0 0 0.09 142 140 H22 SLES 1 -6.42520535 17.22796384 25.93785293 HAL2 138 0 0 0 0.09 143 141 C3 SLES 1 -8.253963865 17.50831739 24.68751657 CTL2 138 142 143 144 -0.18 144 142 H31 SLES 1 -9.237133105 17.00327464 24.81635167 HAL2 141 0 0 0 0.09 145 143 H32 SLES 1 -8.447243246 18.55286063 24.37161811 HAL2 141 0 0 0 0.09 146 144 C4 SLES 1 -7.441325063 16.76769783 23.54587774 CTL2 141 145 146 147 -0.18 147 145 H41 SLES 1 -7.870432546 15.75467141 23.39832045 HAL2 144 0 0 0 0.09 148 146 H42 SLES 1 -6.384713958 16.64817064 23.86885766 HAL2 144 0 0 0 0.09 149 147 C5 SLES 1 -7.473283076 17.55550537 22.15911501 CTL2 144 148 149 150 -0.18 150 148 H51 SLES 1 -8.31368575 18.28415077 22.17472223 HAL2 147 0 0 0 0.09 151 149 H52 SLES 1 -6.525101783 18.12916945 22.04596146 HAL2 147 0 0 0 0.09 152 150 C6 SLES 1 -7.647307122 16.60344412 20.91626056 CTL2 147 151 152 153 -0.18 153 151 H61 SLES 1 -8.690513562 16.21547989 20.89966268 HAL2 150 0 0 0 0.09 154 152 H62 SLES 1 -7.485543135 17.19258342 19.98341227 HAL2 150 0 0 0 0.09 155 153 C7 SLES 1 -6.655644963 15.39738595 20.93400787 CTL2 150 154 155 156 -0.18 156 154 H71 SLES 1 -7.057214074 14.60742081 21.60665465 HAL2 153 0 0 0 0.09 157 155 H72 SLES 1 -5.678773485 15.73545554 21.34603525 HAL2 153 0 0 0 0.09 158 156 C8 SLES 1 -6.427461716 14.79165536 19.52667869 CTL2 153 157 158 159 -0.18 159 157 H81 SLES 1 -7.412237544 14.66230515 19.02181621 HAL2 156 0 0 0 0.09 160 158 H82 SLES 1 -5.819958285 15.50076528 18.9194537 HAL2 156 0 0 0 0.09 161 159 C9 SLES 1 -5.703309858 13.42312038 19.58177994 CTL2 156 160 161 162 -0.18 162 160 H91 SLES 1 -6.296529773 12.72358819 20.21351229 HAL2 159 0 0 0 0.09 163 161 H92 SLES 1 -4.707671832 13.55849475 20.06123594 HAL2 159 0 0 0 0.09 164 162 C10 SLES 1 -5.507894266 12.79535547 18.18137887 CTL2 159 163 164 165 -0.18 165 163 H10 SLES 1 -6.505260774 12.63822115 17.71090347 HAL2 162 0 0 0 0.09 166 164 H10 SLES 1 -4.933808846 13.50379187 17.54217918 HAL2 162 0 0 0 0.09 167 165 C11 SLES 1 -4.755110598 11.43958945 18.23771938 CTL2 162 166 167 168 -0.18 168 166 H11 SLES 1 -5.336658359 10.73247024 18.87246394 HAL2 165 0 0 0 0.09 169 167 H11 SLES 1 -3.76607852 11.59845937 18.725067 HAL2 165 0 0 0 0.09 170 168 C12 SLES 1 -4.528653681 10.79220458 16.84697623 CTL3 165 169 170 171 -0.27 171 169 H12 SLES 1 -5.008531603 9.789575467 16.80462069 HAL3 168 0 0 0 0.09 172 170 H12 SLES 1 -3.440619723 10.67304765 16.64865975 HAL3 168 0 0 0 0.09 173 171 H12 SLES 1 -4.966858038 11.42876765 16.04766928 HAL3 168 0 0 0 0.09 174 172 NA SLES 1 25.88067805 18.0045748 30.95331697 NA 0 0 0 0 1 175 173 S SLES 1 23.31250981 20.28219985 29.70136737 SL 174 175 176 177 1.33 176 174 OS1 SLES 1 23.56979485 18.73282802 29.11772221 OSL 173 178 0 0 -0.28 177 175 OS2 SLES 1 23.04172353 20.14536818 31.11750487 O2L 173 0 0 0 -0.65 178 176 OS3 SLES 1 24.55558812 20.99824096 29.50484233 O2L 173 0 0 0 -0.65 179 177 OS4 SLES 1 22.22283847 20.9962552 29.0554762 O2L 173 0 0 0 -0.65 180 178 C2 SLES 1 22.47841003 18.34680366 28.17954784 CC32A 174 179 180 181 -0.11 181 179 H2A SLES 1 21.47317346 18.45119481 28.67529611 HCA2 178 0 0 0 0.09 182 180 H2B SLES 1 22.51686917 19.03015636 27.28634959 HCA2 178 0 0 0 0.09 183 181 C1 SLES 1 22.69453403 16.83056594 27.71037522 CC32A 178 182 183 184 -0.01 184 182 H1B SLES 1 22.7452193 16.16190935 28.6003826 HCA2 181 0 0 0 0.09 185 183 H1A SLES 1 23.64832747 16.74209518 27.13976099 HCA2 181 0 0 0 0.09 186 184 O1 SLES 1 21.69205753 16.16983145 26.8522507 OC30A 181 185 0 0 -0.34 187 185 C2 SLES 1 20.77331513 17.03355523 26.15047045 CC32A 184 186 187 188 -0.01 188 186 H2A SLES 1 20.26370163 17.54871362 26.98818419 HCA2 185 0 0 0 0.09 189 187 H2B SLES 1 21.45755579 17.75452361 25.64909564 HCA2 185 0 0 0 0.09 190 188 C1 SLES 1 19.70865019 16.5238502 25.12872276 CC32A 185 189 190 191 -0.01 191 189 H1B SLES 1 18.75406365 16.30989237 25.65695803 HCA2 188 0 0 0 0.09 192 190 H1A SLES 1 19.52547481 17.30948913 24.36857452 HCA2 188 0 0 0 0.09 193 191 O1 SLES 1 19.85779836 15.28446242 24.36420634 OC30A 188 192 0 0 -0.34 194 192 C1 SLES 1 19.20250063 15.28404201 23.04337515 CTL2 191 193 194 195 -0.18 195 193 H11 SLES 1 18.56489329 16.18534423 22.99557175 HAL2 192 0 0 0 0.09 196 194 H12 SLES 1 20.07232161 15.4274476 22.36948703 HAL2 192 0 0 0 0.09 197 195 C2 SLES 1 18.37123118 14.02162002 22.58348456 CTL2 192 196 197 198 -0.18 198 196 H21 SLES 1 18.36880789 13.26847186 23.40297687 HAL2 195 0 0 0 0.09 199 197 H22 SLES 1 18.8676632 13.564372 21.69970769 HAL2 195 0 0 0 0.09 200 198 C3 SLES 1 16.85460997 14.38850358 22.2044063 CTL2 195 199 200 201 -0.18 201 199 H31 SLES 1 16.18640535 14.06344966 23.03273653 HAL2 198 0 0 0 0.09 202 200 H32 SLES 1 16.76287921 15.48851186 22.1054791 HAL2 198 0 0 0 0.09 203 201 C4 SLES 1 16.37075735 13.70875114 20.85679299 CTL2 198 202 203 204 -0.18 204 202 H41 SLES 1 15.73405349 12.83369568 21.10380524 HAL2 201 0 0 0 0.09 205 203 H42 SLES 1 17.25629071 13.34021133 20.29550976 HAL2 201 0 0 0 0.09 206 204 C5 SLES 1 15.54650045 14.70825463 19.92600502 CTL2 201 205 206 207 -0.18 207 205 H51 SLES 1 15.19706814 15.56920954 20.53764058 HAL2 204 0 0 0 0.09 208 206 H52 SLES 1 16.22056828 15.10370411 19.13215727 HAL2 204 0 0 0 0.09 209 207 C6 SLES 1 14.29958042 14.02659205 19.24635897 CTL2 204 208 209 210 -0.18 210 208 H61 SLES 1 13.51693511 13.85038941 20.01803919 HAL2 207 0 0 0 0.09 211 209 H62 SLES 1 13.87826548 14.72170817 18.48296791 HAL2 207 0 0 0 0.09 212 210 C7 SLES 1 14.65147443 12.66951405 18.55875804 CTL2 207 211 212 213 -0.18 213 211 H71 SLES 1 14.68001765 11.86854382 19.33037215 HAL2 210 0 0 0 0.09 214 212 H72 SLES 1 15.66408979 12.74405615 18.1033581 HAL2 210 0 0 0 0.09 215 213 C8 SLES 1 13.63218899 12.27467742 17.4611635 CTL2 210 214 215 216 -0.18 216 214 H81 SLES 1 12.59964583 12.41910016 17.85409828 HAL2 213 0 0 0 0.09 217 215 H82 SLES 1 13.76363874 12.94769742 16.58344799 HAL2 213 0 0 0 0.09 218 216 C9 SLES 1 13.79766849 10.80451803 17.00119831 CTL2 213 217 218 219 -0.18 219 217 H91 SLES 1 13.69551713 10.13399495 17.88454694 HAL2 216 0 0 0 0.09 220 218 H92 SLES 1 14.82040278 10.66811145 16.58297925 HAL2 216 0 0 0 0.09 221 219 C10 SLES 1 12.75671336 10.39337423 15.93312884 CTL2 216 220 221 222 -0.18 222 220 H10 SLES 1 11.73390465 10.50754985 16.35927966 HAL2 219 0 0 0 0.09 223 221 H10 SLES 1 12.84334477 11.07736397 15.05866587 HAL2 219 0 0 0 0.09 224 222 C11 SLES 1 12.94476867 8.929973117 15.45245081 CTL2 219 223 224 225 -0.18 225 223 H11 SLES 1 12.8504329 8.249406162 16.32940315 HAL2 222 0 0 0 0.09 226 224 H11 SLES 1 13.97480071 8.816237072 15.04375786 HAL2 222 0 0 0 0.09 227 225 C12 SLES 1 11.92592613 8.492383236 14.36846215 CTL3 222 226 227 228 -0.27 228 226 H12 SLES 1 11.33492781 7.619432331 14.72345461 HAL3 225 0 0 0 0.09 229 227 H12 SLES 1 12.45576259 8.205113605 13.43353158 HAL3 225 0 0 0 0.09 230 228 H12 SLES 1 11.22532624 9.324183617 14.13738834 HAL3 225 0 0 0 0.09 231 229 NA SLES 1 31.78619172 -18.48930302 24.49215652 NA 0 0 0 0 1 232 230 S SLES 1 30.19499617 -15.62057915 26.10118162 SL 231 232 233 234 1.33 233 231 OS1 SLES 1 29.84209913 -16.15331732 24.55229684 OSL 230 235 0 0 -0.28 234 232 OS2 SLES 1 29.94380819 -16.7399533 26.98514974 O2L 230 0 0 0 -0.65 235 233 OS3 SLES 1 31.6065544 -15.29797406 26.10433798 O2L 230 0 0 0 -0.65 236 234 OS4 SLES 1 29.42274998 -14.46625577 26.53200345 O2L 230 0 0 0 -0.65 237 235 C2 SLES 1 28.65238342 -15.43314781 24.0172836 CC32A 231 236 237 238 -0.11 238 236 H2A SLES 1 27.77483536 -15.54397638 24.71355284 HCA2 235 0 0 0 0.09 239 237 H2B SLES 1 28.90790878 -14.34123282 23.92410861 HCA2 235 0 0 0 0.09 240 238 C1 SLES 1 28.27756577 -16.02583137 22.57712831 CC32A 235 239 240 241 -0.01 241 239 H1B SLES 1 28.11015061 -17.1250293 22.65142387 HCA2 238 0 0 0 0.09 242 240 H1A SLES 1 29.11050927 -15.83691572 21.86042362 HCA2 238 0 0 0 0.09 243 241 O1 SLES 1 27.07207473 -15.55087356 21.87064878 OC30A 238 242 0 0 -0.34 244 242 C2 SLES 1 26.51176076 -14.29916352 22.31995059 CC32A 241 243 244 245 -0.01 245 243 H2A SLES 1 26.25824783 -14.53078482 23.37301334 HCA2 242 0 0 0 0.09 246 244 H2B SLES 1 27.3950831 -13.62177543 22.30431735 HCA2 242 0 0 0 0.09 247 245 C1 SLES 1 25.29829089 -13.59424687 21.6359459 CC32A 242 246 247 248 -0.01 248 246 H1B SLES 1 24.35164118 -13.93177752 22.11131238 HCA2 245 0 0 0 0.09 249 247 H1A SLES 1 25.39039834 -12.49753149 21.76762237 HCA2 245 0 0 0 0.09 250 248 O1 SLES 1 24.95269112 -13.77873581 20.22550723 OC30A 245 249 0 0 -0.34 251 249 C1 SLES 1 24.29645012 -12.62245078 19.58804117 CTL2 248 250 251 252 -0.18 252 250 H11 SLES 1 24.03458853 -11.91179539 20.39275938 HAL2 249 0 0 0 0.09 253 251 H12 SLES 1 25.13313631 -12.19712361 18.99615274 HAL2 249 0 0 0 0.09 254 252 C2 SLES 1 23.04254597 -12.85181483 18.65458842 CTL2 249 253 254 255 -0.18 255 253 H21 SLES 1 22.79213173 -13.93620313 18.64043317 HAL2 252 0 0 0 0.09 256 254 H22 SLES 1 23.30350348 -12.54711841 17.61745616 HAL2 252 0 0 0 0.09 257 255 C3 SLES 1 21.755322 -12.02298054 19.13887341 CTL2 252 256 257 258 -0.18 258 256 H31 SLES 1 21.04452057 -12.71859332 19.63804533 HAL2 255 0 0 0 0.09 259 257 H32 SLES 1 22.07193456 -11.26728328 19.88512905 HAL2 255 0 0 0 0.09 260 258 C4 SLES 1 21.00703604 -11.28943616 17.94966395 CTL2 255 259 260 261 -0.18 261 259 H41 SLES 1 20.10196778 -11.87276513 17.68002033 HAL2 258 0 0 0 0.09 262 260 H42 SLES 1 21.67369526 -11.26159818 17.06094559 HAL2 258 0 0 0 0.09 263 261 C5 SLES 1 20.57631801 -9.799057336 18.32118225 CTL2 258 262 263 264 -0.18 264 262 H51 SLES 1 20.59092739 -9.681909853 19.42730493 HAL2 261 0 0 0 0.09 265 263 H52 SLES 1 21.31974431 -9.089046537 17.89206223 HAL2 261 0 0 0 0.09 266 264 C6 SLES 1 19.1424435 -9.423581323 17.78787762 CTL2 261 265 266 267 -0.18 267 265 H61 SLES 1 18.3781576 -9.962272306 18.3918234 HAL2 264 0 0 0 0.09 268 266 H62 SLES 1 18.97986066 -8.329089992 17.92613165 HAL2 264 0 0 0 0.09 269 267 C7 SLES 1 18.94456746 -9.780333267 16.28060916 CTL2 264 268 269 270 -0.18 270 268 H71 SLES 1 18.70357895 -10.86289748 16.19265671 HAL2 267 0 0 0 0.09 271 269 H72 SLES 1 19.8963565 -9.594811366 15.73470189 HAL2 267 0 0 0 0.09 272 270 C8 SLES 1 17.81286322 -8.95735301 15.61615331 CTL2 267 271 272 273 -0.18 273 271 H81 SLES 1 16.92101502 -8.959067672 16.28398927 HAL2 270 0 0 0 0.09 274 272 H82 SLES 1 18.15151769 -7.902964829 15.49699711 HAL2 270 0 0 0 0.09 275 273 C9 SLES 1 17.40831118 -9.518944002 14.23005329 CTL2 270 274 275 276 -0.18 276 274 H91 SLES 1 17.09799499 -10.58228633 14.34558629 HAL2 273 0 0 0 0.09 277 275 H92 SLES 1 18.29309511 -9.490848754 13.55487375 HAL2 273 0 0 0 0.09 278 276 C10 SLES 1 16.25152655 -8.724038945 13.57938098 CTL2 273 277 278 279 -0.18 279 277 H10 SLES 1 15.35876541 -8.771586573 14.2438319 HAL2 276 0 0 0 0.09 280 278 H10 SLES 1 16.55270709 -7.656243986 13.48379513 HAL2 276 0 0 0 0.09 281 279 C11 SLES 1 15.86969368 -9.270279927 12.1780304 CTL2 276 280 281 282 -0.18 282 280 H11 SLES 1 15.56270693 -10.33633843 12.27998355 HAL2 279 0 0 0 0.09 283 281 H11 SLES 1 16.76995275 -9.237455318 11.52275339 HAL2 279 0 0 0 0.09 284 282 C12 SLES 1 14.72313345 -8.483558665 11.49171726 CTL3 279 283 284 285 -0.27 285 283 H12 SLES 1 13.8651698 -9.158535051 11.27806523 HAL3 282 0 0 0 0.09 286 284 H12 SLES 1 15.07592697 -8.044299046 10.53258567 HAL3 282 0 0 0 0.09 287 285 H12 SLES 1 14.37057218 -7.659960068 12.15013437 HAL3 282 0 0 0 0.09 288 286 NA SLES 1 0.2195840455 -39.49182625 19.80983301 NA 0 0 0 0 1 289 287 S SLES 1 -1.539231606 -36.91899094 21.71706339 SL 288 289 290 291 1.33 290 288 OS1 SLES 1 -0.7318697835 -36.6425857 20.27513504 OSL 287 292 0 0 -0.28 291 289 OS2 SLES 1 -2.534614217 -37.93377035 21.43970126 O2L 287 0 0 0 -0.65 292 290 OS3 SLES 1 -0.5507676197 -37.43805613 22.63906714 O2L 287 0 0 0 -0.65 293 291 OS4 SLES 1 -2.176676741 -35.74235987 22.28595451 O2L 287 0 0 0 -0.65 294 292 C2 SLES 1 -1.01377516 -35.26520023 19.78153056 CC32A 288 293 294 295 -0.11 295 293 H2A SLES 1 -2.122654372 -35.09713662 19.68506323 HCA2 292 0 0 0 0.09 296 294 H2B SLES 1 -0.5966256696 -34.52796892 20.52229329 HCA2 292 0 0 0 0.09 297 295 C1 SLES 1 -0.3101074205 -35.0582417 18.35751187 CC32A 292 296 297 298 -0.01 298 296 H1B SLES 1 -0.6561535393 -35.84300214 17.64604374 HCA2 295 0 0 0 0.09 299 297 H1A SLES 1 0.7968735842 -35.1349456 18.46641168 HCA2 295 0 0 0 0.09 300 298 O1 SLES 1 -0.517770208 -33.80728599 17.60259937 OC30A 295 299 0 0 -0.34 301 299 C2 SLES 1 -1.011890697 -32.67642664 18.35066618 CC32A 298 300 301 302 -0.01 302 300 H2A SLES 1 -1.986208787 -33.05612145 18.71589829 HCA2 299 0 0 0 0.09 303 301 H2B SLES 1 -0.3023419451 -32.62701812 19.20708709 HCA2 299 0 0 0 0.09 304 302 C1 SLES 1 -1.20344743 -31.25010052 17.74553906 CC32A 299 303 304 305 -0.01 305 303 H1B SLES 1 -2.234422126 -31.14922891 17.34185354 HCA2 302 0 0 0 0.09 306 304 H1A SLES 1 -1.058021893 -30.49241765 18.54138777 HCA2 302 0 0 0 0.09 307 305 O1 SLES 1 -0.4349496758 -30.75218413 16.60347817 OC30A 302 306 0 0 -0.34 308 306 C1 SLES 1 -0.2160712057 -29.29415704 16.58736825 CTL2 305 307 308 309 -0.18 309 307 H11 SLES 1 -0.8599924344 -28.85919785 17.37308444 HAL2 306 0 0 0 0.09 310 308 H12 SLES 1 0.8412417711 -29.22972656 16.91784804 HAL2 306 0 0 0 0.09 311 309 C2 SLES 1 -0.4061565575 -28.48991283 15.24078875 CTL2 306 310 311 312 -0.18 312 310 H21 SLES 1 -0.7404144002 -29.18963029 14.4423698 HAL2 309 0 0 0 0.09 313 311 H22 SLES 1 0.5735015937 -28.06274223 14.93357998 HAL2 309 0 0 0 0.09 314 312 C3 SLES 1 -1.47819534 -27.30251092 15.37954511 CTL2 309 313 314 315 -0.18 315 313 H31 SLES 1 -2.428697042 -27.61517616 14.89264123 HAL2 312 0 0 0 0.09 316 314 H32 SLES 1 -1.687786756 -27.12864848 16.45381818 HAL2 312 0 0 0 0.09 317 315 C4 SLES 1 -0.9876432568 -25.94491911 14.7249143 CTL2 312 316 317 318 -0.18 318 316 H41 SLES 1 -1.488172041 -25.81799248 13.74232106 HAL2 315 0 0 0 0.09 319 317 H42 SLES 1 0.1078189272 -26.000763 14.54638176 HAL2 315 0 0 0 0.09 320 318 C5 SLES 1 -1.299728007 -24.67460984 15.63798077 CTL2 315 319 320 321 -0.18 321 319 H51 SLES 1 -2.077291293 -24.94690498 16.38543984 HAL2 318 0 0 0 0.09 322 320 H52 SLES 1 -0.3762640875 -24.3910294 16.1927226 HAL2 318 0 0 0 0.09 323 321 C6 SLES 1 -1.801732804 -23.43208992 14.81001483 CTL2 318 322 323 324 -0.18 324 322 H61 SLES 1 -2.838370882 -23.6276589 14.45476046 HAL2 321 0 0 0 0.09 325 323 H62 SLES 1 -1.830667962 -22.53965153 15.47797824 HAL2 321 0 0 0 0.09 326 324 C7 SLES 1 -0.8928061062 -23.11699251 13.58003476 CTL2 321 325 326 327 -0.18 327 325 H71 SLES 1 -1.166693588 -23.79673072 12.74295772 HAL2 324 0 0 0 0.09 328 326 H72 SLES 1 0.1680343406 -23.31583626 13.85098532 HAL2 324 0 0 0 0.09 329 327 C8 SLES 1 -1.024893236 -21.6499233 13.10064609 CTL2 324 328 329 330 -0.18 330 328 H81 SLES 1 -2.104607563 -21.38037303 13.04623415 HAL2 327 0 0 0 0.09 331 329 H82 SLES 1 -0.5397418721 -20.97867293 13.84540818 HAL2 327 0 0 0 0.09 332 330 C9 SLES 1 -0.3752829776 -21.42004006 11.71302933 CTL2 327 331 332 333 -0.18 333 331 H91 SLES 1 -0.840438083 -22.11248807 10.97513543 HAL2 330 0 0 0 0.09 334 332 H92 SLES 1 0.7094285155 -21.66294042 11.77547726 HAL2 330 0 0 0 0.09 335 333 C10 SLES 1 -0.5386962242 -19.96551029 11.21199195 CTL2 330 334 335 336 -0.18 336 334 H10 SLES 1 -1.624081563 -19.72990225 11.12710516 HAL2 333 0 0 0 0.09 337 335 H10 SLES 1 -0.09342277457 -19.27104429 11.95997656 HAL2 333 0 0 0 0.09 338 336 C11 SLES 1 0.1396497663 -19.73119522 9.836164144 CTL2 333 337 338 339 -0.18 339 337 H11 SLES 1 -0.3138382172 -20.42320016 9.090111977 HAL2 336 0 0 0 0.09 340 338 H11 SLES 1 1.220907389 -19.98524086 9.921455251 HAL2 336 0 0 0 0.09 341 339 C12 SLES 1 0.007671199383 -18.27712913 9.313832914 CTL3 336 340 341 342 -0.27 342 340 H12 SLES 1 -0.5174527082 -18.26484964 8.333304465 HAL3 339 0 0 0 0.09 343 341 H12 SLES 1 1.013581006 -17.82067361 9.182914966 HAL3 339 0 0 0 0.09 344 342 H12 SLES 1 -0.5712679965 -17.65829744 10.03355782 HAL3 339 0 0 0 0.09 345 343 NA SLES 1 -34.88732974 -21.00972927 17.13322915 NA 0 0 0 0 1 346 344 S SLES 1 -35.50246185 -17.46867492 16.47521068 SL 345 346 347 348 1.33 347 345 OS1 SLES 1 -34.02835224 -18.23180033 16.24710812 OSL 344 349 0 0 -0.28 348 346 OS2 SLES 1 -36.4616057 -18.17989153 15.65563302 O2L 344 0 0 0 -0.65 349 347 OS3 SLES 1 -35.83078479 -17.63702987 17.87536828 O2L 344 0 0 0 -0.65 350 348 OS4 SLES 1 -35.50905595 -16.05567372 16.13196412 O2L 344 0 0 0 -0.65 351 349 C2 SLES 1 -33.07980565 -17.32271537 15.54416382 CC32A 345 350 351 352 -0.11 352 350 H2A SLES 1 -33.5227478 -16.95875679 14.5754013 HCA2 349 0 0 0 0.09 353 351 H2B SLES 1 -32.87638829 -16.43670065 16.20737753 HCA2 349 0 0 0 0.09 354 352 C1 SLES 1 -31.71300212 -18.10553257 15.25286553 CC32A 349 353 354 355 -0.01 355 353 H1B SLES 1 -31.92343767 -19.03185793 14.67026621 HCA2 352 0 0 0 0.09 356 354 H1A SLES 1 -31.22554162 -18.3890227 16.21472062 HCA2 352 0 0 0 0.09 357 355 O1 SLES 1 -30.63887602 -17.45800893 14.47512961 OC30A 352 356 0 0 -0.34 358 356 C2 SLES 1 -30.70360182 -16.02116573 14.35725651 CC32A 355 357 358 359 -0.01 359 357 H2A SLES 1 -31.67306367 -15.88087631 13.84022559 HCA2 356 0 0 0 0.09 360 358 H2B SLES 1 -30.81232874 -15.69835761 15.41712951 HCA2 356 0 0 0 0.09 361 359 C1 SLES 1 -29.60993981 -15.15608072 13.65525198 CC32A 356 360 361 362 -0.01 362 360 H1B SLES 1 -29.86296304 -15.03194148 12.57979179 HCA2 359 0 0 0 0.09 363 361 H1A SLES 1 -29.57499964 -14.1549238 14.12966856 HCA2 359 0 0 0 0.09 364 362 O1 SLES 1 -28.21047337 -15.56951871 13.53960033 OC30A 359 363 0 0 -0.34 365 363 C1 SLES 1 -27.23483894 -14.46456401 13.5046305 CTL2 362 364 365 366 -0.18 366 364 H11 SLES 1 -27.807949 -13.52739577 13.3844868 HAL2 363 0 0 0 0.09 367 365 H12 SLES 1 -26.82696308 -14.50242489 14.53588349 HAL2 363 0 0 0 0.09 368 366 C2 SLES 1 -26.05098804 -14.49974727 12.45893613 CTL2 363 367 368 369 -0.18 369 367 H21 SLES 1 -26.15272795 -15.40789747 11.82354818 HAL2 366 0 0 0 0.09 370 368 H22 SLES 1 -25.08633673 -14.57193634 13.00740549 HAL2 366 0 0 0 0.09 371 369 C3 SLES 1 -26.02456661 -13.20048997 11.51570968 CTL2 366 370 371 372 -0.18 372 370 H31 SLES 1 -26.42386268 -13.47340065 10.51352665 HAL2 369 0 0 0 0.09 373 371 H32 SLES 1 -26.69022923 -12.42682719 11.94763387 HAL2 369 0 0 0 0.09 374 372 C4 SLES 1 -24.57208918 -12.59037633 11.34161475 CTL2 369 373 374 375 -0.18 375 373 H41 SLES 1 -24.17114441 -12.89306074 10.35178933 HAL2 372 0 0 0 0.09 376 374 H42 SLES 1 -23.90389158 -13.00968407 12.12438087 HAL2 372 0 0 0 0.09 377 375 C5 SLES 1 -24.55773397 -10.99865019 11.44637509 CTL2 372 376 377 378 -0.18 378 376 H51 SLES 1 -25.59092335 -10.61541876 11.29439564 HAL2 375 0 0 0 0.09 379 377 H52 SLES 1 -24.2312216 -10.70550977 12.47028931 HAL2 375 0 0 0 0.09 380 378 C6 SLES 1 -23.6031578 -10.3227192 10.3912477 CTL2 375 379 380 381 -0.18 381 379 H61 SLES 1 -24.0610195 -10.40866579 9.380284181 HAL2 378 0 0 0 0.09 382 380 H62 SLES 1 -23.50633292 -9.238430022 10.63290978 HAL2 378 0 0 0 0.09 383 381 C7 SLES 1 -22.18058624 -10.96594792 10.36240174 CTL2 378 382 383 384 -0.18 384 382 H71 SLES 1 -22.2145695 -11.89430444 9.750228833 HAL2 381 0 0 0 0.09 385 383 H72 SLES 1 -21.88763295 -11.24802456 11.39823311 HAL2 381 0 0 0 0.09 386 384 C8 SLES 1 -21.10758231 -10.01527012 9.775522829 CTL2 381 385 386 387 -0.18 387 385 H81 SLES 1 -21.50134955 -9.554581448 8.840582006 HAL2 384 0 0 0 0.09 388 386 H82 SLES 1 -20.90819891 -9.197257598 10.50471503 HAL2 384 0 0 0 0.09 389 387 C9 SLES 1 -19.77881148 -10.74629804 9.458842673 CTL2 384 388 389 390 -0.18 390 388 H91 SLES 1 -19.98388725 -11.58266804 8.752606126 HAL2 387 0 0 0 0.09 391 389 H92 SLES 1 -19.37174013 -11.18253729 10.39878288 HAL2 387 0 0 0 0.09 392 390 C10 SLES 1 -18.7168591 -9.809436605 8.835988762 CTL2 387 391 392 393 -0.18 393 391 H10 SLES 1 -19.11488468 -9.391011021 7.883479489 HAL2 390 0 0 0 0.09 394 392 H10 SLES 1 -18.52749359 -8.960945692 9.531859676 HAL2 390 0 0 0 0.09 395 393 C11 SLES 1 -17.3771522 -10.53782545 8.548596841 CTL2 390 394 395 396 -0.18 396 394 H11 SLES 1 -17.57070227 -11.38121324 7.84691926 HAL2 393 0 0 0 0.09 397 395 H11 SLES 1 -16.99232107 -10.96977028 9.500573982 HAL2 393 0 0 0 0.09 398 396 C12 SLES 1 -16.28552746 -9.62082957 7.938653889 CTL3 393 397 398 399 -0.27 399 397 H12 SLES 1 -15.96577491 -10.00809309 6.946118139 HAL3 396 0 0 0 0.09 400 398 H12 SLES 1 -15.39689758 -9.580842534 8.606548843 HAL3 396 0 0 0 0.09 401 399 H12 SLES 1 -16.67649269 -8.588394353 7.806931044 HAL3 396 0 0 0 0.09 402 400 NA SLES 1 -36.20461328 20.85074516 14.37200211 NA 0 0 0 0 1 403 401 S SLES 1 -35.05131491 22.02283489 11.10909693 SL 402 403 404 405 1.33 404 402 OS1 SLES 1 -34.25864225 20.87471154 12.03692944 OSL 401 406 0 0 -0.28 405 403 OS2 SLES 1 -36.38648139 21.51105878 10.87907688 O2L 401 0 0 0 -0.65 406 404 OS3 SLES 1 -35.11624364 23.22088264 11.91968097 O2L 401 0 0 0 -0.65 407 405 OS4 SLES 1 -34.40883688 22.31925205 9.838745427 O2L 401 0 0 0 -0.65 408 406 C2 SLES 1 -33.15198546 20.25408044 11.25562633 CC32A 402 407 408 409 -0.11 409 407 H2A SLES 1 -33.53990989 19.82426321 10.2902579 HCA2 406 0 0 0 0.09 410 408 H2B SLES 1 -32.39105273 21.04909849 11.02072036 HCA2 406 0 0 0 0.09 411 409 C1 SLES 1 -32.47216732 19.09553161 12.12822088 CC32A 406 410 411 412 -0.01 412 410 H1B SLES 1 -33.24253051 18.35187405 12.4369242 HCA2 409 0 0 0 0.09 413 411 H1A SLES 1 -32.00754394 19.53225371 13.04285116 HCA2 409 0 0 0 0.09 414 412 O1 SLES 1 -31.40982375 18.25387787 11.54430992 OC30A 409 413 0 0 -0.34 415 413 C2 SLES 1 -30.75623877 18.76596778 10.36397416 CC32A 412 414 415 416 -0.01 416 414 H2A SLES 1 -31.60228596 18.84271521 9.653219383 HCA2 413 0 0 0 0.09 417 415 H2B SLES 1 -30.4592649 19.79124494 10.68015553 HCA2 413 0 0 0 0.09 418 416 C1 SLES 1 -29.55075916 18.06351312 9.663506191 CC32A 413 417 418 419 -0.01 419 417 H1B SLES 1 -29.92496057 17.36714091 8.881786949 HCA2 416 0 0 0 0.09 420 418 H1A SLES 1 -28.91142287 18.82927028 9.180316618 HCA2 416 0 0 0 0.09 421 419 O1 SLES 1 -28.61843489 17.17913749 10.36455098 OC30A 416 420 0 0 -0.34 422 420 C1 SLES 1 -27.24871755 17.15887552 9.819139049 CTL2 419 421 422 423 -0.18 423 421 H11 SLES 1 -27.2743923 17.69572372 8.853577666 HAL2 420 0 0 0 0.09 424 422 H12 SLES 1 -26.71066927 17.78533976 10.56030402 HAL2 420 0 0 0 0.09 425 423 C2 SLES 1 -26.49924719 15.77970874 9.639109318 CTL2 420 424 425 426 -0.18 426 424 H21 SLES 1 -27.18078732 14.95256241 9.939338664 HAL2 423 0 0 0 0.09 427 425 H22 SLES 1 -25.61588194 15.75759849 10.31420858 HAL2 423 0 0 0 0.09 428 426 C3 SLES 1 -26.0135165 15.53621244 8.128076883 CTL2 423 427 428 429 -0.18 429 427 H31 SLES 1 -26.69669542 14.80427022 7.642468427 HAL2 426 0 0 0 0.09 430 428 H32 SLES 1 -26.08351595 16.48991066 7.567916973 HAL2 426 0 0 0 0.09 431 429 C4 SLES 1 -24.52754641 14.99270137 8.03465873 CTL2 426 430 431 432 -0.18 432 430 H41 SLES 1 -24.5557529 13.90080692 7.836921978 HAL2 429 0 0 0 0.09 433 431 H42 SLES 1 -24.01908729 15.15091535 9.010090664 HAL2 429 0 0 0 0.09 434 432 C5 SLES 1 -23.68217613 15.70956711 6.887390015 CTL2 429 433 434 435 -0.18 435 433 H51 SLES 1 -24.38069819 16.20414333 6.176822873 HAL2 432 0 0 0 0.09 436 434 H52 SLES 1 -23.04482561 16.49955183 7.346356722 HAL2 432 0 0 0 0.09 437 435 C6 SLES 1 -22.7634768 14.71112556 6.087078718 CTL2 432 436 437 438 -0.18 438 436 H61 SLES 1 -23.40205861 14.07348107 5.435393072 HAL2 435 0 0 0 0.09 439 437 H62 SLES 1 -22.07914333 15.29661673 5.429548172 HAL2 435 0 0 0 0.09 440 438 C7 SLES 1 -21.91073375 13.79345196 7.019274817 CTL2 435 439 440 441 -0.18 441 439 H71 SLES 1 -22.54116475 12.9464373 7.369816234 HAL2 438 0 0 0 0.09 442 440 H72 SLES 1 -21.59207066 14.37683935 7.911714441 HAL2 438 0 0 0 0.09 443 441 C8 SLES 1 -20.65462133 13.22662472 6.311856256 CTL2 438 442 443 444 -0.18 444 442 H81 SLES 1 -20.94509896 12.84071082 5.307817291 HAL2 441 0 0 0 0.09 445 443 H82 SLES 1 -19.91782593 14.0488464 6.164535022 HAL2 441 0 0 0 0.09 446 444 C9 SLES 1 -19.98547468 12.08561065 7.118484866 CTL2 441 445 446 447 -0.18 447 445 H91 SLES 1 -20.73154308 11.27690229 7.290861316 HAL2 444 0 0 0 0.09 448 446 H92 SLES 1 -19.67038404 12.47939406 8.111033037 HAL2 444 0 0 0 0.09 449 447 C10 SLES 1 -18.75319741 11.48942634 6.397751769 CTL2 444 448 449 450 -0.18 450 448 H10 SLES 1 -19.07246837 11.07439603 5.414596571 HAL2 447 0 0 0 0.09 451 449 H10 SLES 1 -18.01623813 12.30174735 6.205247042 HAL2 447 0 0 0 0.09 452 450 C11 SLES 1 -18.067417 10.36798644 7.222395179 CTL2 447 451 452 453 -0.18 453 451 H11 SLES 1 -18.80648822 9.554947102 7.406397355 HAL2 450 0 0 0 0.09 454 452 H11 SLES 1 -17.76615574 10.78305985 8.211277136 HAL2 450 0 0 0 0.09 455 453 C12 SLES 1 -16.81779543 9.760867796 6.5336214 CTL3 450 454 455 456 -0.27 456 454 H12 SLES 1 -16.95741367 8.669131571 6.372498138 HAL3 453 0 0 0 0.09 457 455 H12 SLES 1 -15.91552513 9.913260754 7.166100953 HAL3 453 0 0 0 0.09 458 456 H12 SLES 1 -16.64540591 10.24528797 5.547849546 HAL3 453 0 0 0 0.09 459 457 NA SLES 1 0.8223996677 43.140265 9.50385372 NA 0 0 0 0 1 460 458 S SLES 1 -0.8836461998 42.37599167 6.364469149 SL 459 460 461 462 1.33 461 459 OS1 SLES 1 -0.1180556452 41.23826109 7.32718954 OSL 458 463 0 0 -0.28 462 460 OS2 SLES 1 -1.885589642 43.00808661 7.197571101 O2L 458 0 0 0 -0.65 463 461 OS3 SLES 1 0.1312347554 43.34117351 5.997016682 O2L 458 0 0 0 -0.65 464 462 OS4 SLES 1 -1.505689791 41.83233636 5.167834384 O2L 458 0 0 0 -0.65 465 463 C2 SLES 1 -0.4152384538 39.86300727 6.836612253 CC32A 459 464 465 466 -0.11 466 464 H2A SLES 1 -1.526577986 39.69250056 6.78169106 HCA2 463 0 0 0 0.09 467 465 H2B SLES 1 0.0222037582 39.74908332 5.80611782 HCA2 463 0 0 0 0.09 468 466 C1 SLES 1 0.2472771644 38.79242976 7.826938558 CC32A 463 467 468 469 -0.01 469 467 H1B SLES 1 -0.1182093638 38.96038128 8.866166949 HCA2 466 0 0 0 0.09 470 468 H1A SLES 1 1.356988433 38.89984773 7.814614479 HCA2 466 0 0 0 0.09 471 469 O1 SLES 1 0.01696251462 37.34943527 7.620470717 OC30A 466 470 0 0 -0.34 472 470 C2 SLES 1 -0.4566546392 36.95146742 6.316664647 CC32A 469 471 472 473 -0.01 473 471 H2A SLES 1 -1.41978675 37.49456945 6.251280393 HCA2 470 0 0 0 0.09 474 472 H2B SLES 1 0.2770173947 37.43908088 5.635991552 HCA2 470 0 0 0 0.09 475 473 C1 SLES 1 -0.6667568207 35.46628997 5.883785899 CC32A 470 474 475 476 -0.01 476 474 H1B SLES 1 -1.708934663 35.15305954 6.111377538 HCA2 473 0 0 0 0.09 477 475 H1A SLES 1 -0.4993735664 35.37625625 4.791776798 HCA2 473 0 0 0 0.09 478 476 O1 SLES 1 0.06834150633 34.34607464 6.473328662 OC30A 473 477 0 0 -0.34 479 477 C1 SLES 1 0.2852995232 33.19948448 5.57206813 CTL2 476 478 479 480 -0.18 480 478 H11 SLES 1 -0.3363275778 33.36848543 4.67418596 HAL2 477 0 0 0 0.09 481 479 H12 SLES 1 1.351558693 33.33774711 5.297743985 HAL2 477 0 0 0 0.09 482 480 C2 SLES 1 0.05607708056 31.73053094 6.106717622 CTL2 477 481 482 483 -0.18 483 481 H21 SLES 1 -0.3001892778 31.77746375 7.160129812 HAL2 480 0 0 0 0.09 484 482 H22 SLES 1 1.026159584 31.1869938 6.097264197 HAL2 480 0 0 0 0.09 485 483 C3 SLES 1 -1.01267752 30.91580049 5.227842388 CTL2 480 484 485 486 -0.18 486 484 H31 SLES 1 -1.976403114 30.86982805 5.782286195 HAL2 483 0 0 0 0.09 487 485 H32 SLES 1 -1.191665443 31.46114375 4.279800515 HAL2 483 0 0 0 0.09 488 486 C4 SLES 1 -0.5422986368 29.44006264 4.891420214 CTL2 483 487 488 489 -0.18 489 487 H41 SLES 1 -1.070805366 28.73214077 5.563473922 HAL2 486 0 0 0 0.09 490 488 H42 SLES 1 0.5476697937 29.35050588 5.088849214 HAL2 486 0 0 0 0.09 491 489 C5 SLES 1 -0.8293731006 29.03428241 3.375602429 CTL2 486 490 491 492 -0.18 492 490 H51 SLES 1 -1.585015288 29.73097097 2.950074179 HAL2 489 0 0 0 0.09 493 491 H52 SLES 1 0.109290561 29.14606526 2.786232344 HAL2 489 0 0 0 0.09 494 492 C6 SLES 1 -1.355988044 27.55734981 3.224807975 CTL2 489 493 494 495 -0.18 495 493 H61 SLES 1 -2.402165015 27.50494626 3.601423187 HAL2 492 0 0 0 0.09 496 494 H62 SLES 1 -1.366673412 27.28539858 2.143425998 HAL2 492 0 0 0 0.09 497 495 C7 SLES 1 -0.4828572013 26.52112744 4.000804649 CTL2 492 496 497 498 -0.18 498 496 H71 SLES 1 -0.7799007188 26.52707139 5.072945582 HAL2 495 0 0 0 0.09 499 497 H72 SLES 1 0.5854753897 26.82630658 3.938622141 HAL2 495 0 0 0 0.09 500 498 C8 SLES 1 -0.6299612673 25.08236904 3.445928774 CTL2 495 499 500 501 -0.18 501 499 H81 SLES 1 -1.711042143 24.85898004 3.295056202 HAL2 498 0 0 0 0.09 502 500 H82 SLES 1 -0.1243686877 25.02093311 2.455362644 HAL2 498 0 0 0 0.09 503 501 C9 SLES 1 -0.02046296665 24.01792104 4.392386558 CTL2 498 502 503 504 -0.18 504 502 H91 SLES 1 -0.5058513652 24.0997701 5.391405955 HAL2 501 0 0 0 0.09 505 503 H92 SLES 1 1.065817485 24.22557944 4.520340144 HAL2 501 0 0 0 0.09 506 504 C10 SLES 1 -0.1994868565 22.57585591 3.861540246 CTL2 501 505 506 507 -0.18 507 505 H10 SLES 1 -1.287074879 22.35974431 3.755585925 HAL2 504 0 0 0 0.09 508 506 H10 SLES 1 0.2663143 22.49916574 2.852986651 HAL2 504 0 0 0 0.09 509 507 C11 SLES 1 0.4390679687 21.51485128 4.796674406 CTL2 504 508 509 510 -0.18 510 508 H11 SLES 1 -0.03489149044 21.59100073 5.802000087 HAL2 507 0 0 0 0.09 511 509 H11 SLES 1 1.522558844 21.74561396 4.913840605 HAL2 507 0 0 0 0.09 512 510 C12 SLES 1 0.2908582024 20.05914949 4.283329903 CTL3 507 511 512 513 -0.27 513 511 H12 SLES 1 -0.2620668333 19.44202671 5.025472287 HAL3 510 0 0 0 0.09 514 512 H12 SLES 1 1.292188995 19.6033838 4.119134991 HAL3 510 0 0 0 0.09 515 513 H12 SLES 1 -0.2678710157 20.04257961 3.322250149 HAL3 510 0 0 0 0.09 516 514 NA SLES 1 38.13593441 22.16414535 2.546214641 NA 0 0 0 0 1 517 515 S SLES 1 35.20670523 24.33486234 2.305287424 SL 516 517 518 519 1.33 518 516 OS1 SLES 1 35.15314577 22.66157556 2.237220808 OSL 515 520 0 0 -0.28 519 517 OS2 SLES 1 35.82713162 24.67246012 3.569641952 O2L 515 0 0 0 -0.65 520 518 OS3 SLES 1 36.05743124 24.7554481 1.211690823 O2L 515 0 0 0 -0.65 521 519 OS4 SLES 1 33.90974015 24.98405317 2.201042883 O2L 515 0 0 0 -0.65 522 520 C2 SLES 1 33.74098322 22.18812067 2.281313441 CC32A 516 521 522 523 -0.11 523 521 H2A SLES 1 33.2149326 22.59210459 3.190836492 HCA2 520 0 0 0 0.09 524 522 H2B SLES 1 33.2113797 22.55784048 1.359857793 HCA2 520 0 0 0 0.09 525 523 C1 SLES 1 33.71968667 20.58673539 2.311660967 CC32A 520 524 525 526 -0.01 526 524 H1B SLES 1 34.31863123 20.21594321 3.175120484 HCA2 523 0 0 0 0.09 527 525 H1A SLES 1 34.159377 20.18336949 1.369791569 HCA2 523 0 0 0 0.09 528 526 O1 SLES 1 32.44080224 19.86477814 2.457054358 OC30A 523 527 0 0 -0.34 529 527 C2 SLES 1 31.2411641 20.61135715 2.163643376 CC32A 526 528 529 530 -0.01 530 528 H2A SLES 1 31.29462608 21.42679309 2.911349488 HCA2 527 0 0 0 0.09 531 529 H2B SLES 1 31.46125797 21.032749 1.156992992 HCA2 527 0 0 0 0.09 532 530 C1 SLES 1 29.80799272 19.99228933 2.170981888 CC32A 527 531 532 533 -0.01 533 531 H1B SLES 1 29.35868044 20.09844332 3.182364961 HCA2 530 0 0 0 0.09 534 532 H1A SLES 1 29.17218469 20.53279919 1.441458517 HCA2 530 0 0 0 0.09 535 533 O1 SLES 1 29.5445441 18.57352627 1.924976187 OC30A 530 534 0 0 -0.34 536 534 C1 SLES 1 28.23946524 18.28019294 1.304706044 CTL2 533 535 536 537 -0.18 537 535 H11 SLES 1 27.64905547 19.21396022 1.330569434 HAL2 534 0 0 0 0.09 538 536 H12 SLES 1 28.53847452 18.07728808 0.2555625934 HAL2 534 0 0 0 0.09 539 537 C2 SLES 1 27.36444014 17.08437199 1.852940345 CTL2 534 538 539 540 -0.18 540 538 H21 SLES 1 27.88351906 16.62125296 2.721780661 HAL2 537 0 0 0 0.09 541 539 H22 SLES 1 27.27022669 16.31171216 1.058772438 HAL2 537 0 0 0 0.09 542 540 C3 SLES 1 25.89769611 17.55349864 2.307941347 CTL2 537 541 542 543 -0.18 543 541 H31 SLES 1 25.86178699 17.60012929 3.419167939 HAL2 540 0 0 0 0.09 544 542 H32 SLES 1 25.70762225 18.57356477 1.918638938 HAL2 540 0 0 0 0.09 545 543 C4 SLES 1 24.75108162 16.58592886 1.796744435 CTL2 540 544 545 546 -0.18 546 544 H41 SLES 1 24.42806067 15.93591123 2.636544097 HAL2 543 0 0 0 0.09 547 545 H42 SLES 1 25.15586697 15.93243567 0.9941702738 HAL2 543 0 0 0 0.09 548 546 C5 SLES 1 23.48607173 17.37695123 1.232114909 CTL2 543 547 548 549 -0.18 549 547 H51 SLES 1 23.51788458 18.4250966 1.603360899 HAL2 546 0 0 0 0.09 550 548 H52 SLES 1 23.543268 17.40598432 0.1199873812 HAL2 546 0 0 0 0.09 551 549 C6 SLES 1 22.11573347 16.7269852 1.657684403 CTL2 546 550 551 552 -0.18 552 550 H61 SLES 1 21.94629625 16.91466077 2.741723292 HAL2 549 0 0 0 0.09 553 551 H62 SLES 1 21.2904735 17.21858693 1.091352041 HAL2 549 0 0 0 0.09 554 552 C7 SLES 1 22.06738915 15.18875623 1.393488321 CTL2 549 553 554 555 -0.18 555 553 H71 SLES 1 22.58586584 14.66144587 2.224681485 HAL2 552 0 0 0 0.09 556 554 H72 SLES 1 22.61368543 14.96411136 0.4503920611 HAL2 552 0 0 0 0.09 557 555 C8 SLES 1 20.62026403 14.64799255 1.27966353 CTL2 552 556 557 558 -0.18 558 556 H81 SLES 1 20.00965836 15.06314333 2.114056469 HAL2 555 0 0 0 0.09 559 557 H82 SLES 1 20.17539427 14.99807208 0.3204165786 HAL2 555 0 0 0 0.09 560 558 C9 SLES 1 20.56105359 13.10065792 1.330356012 CTL2 555 559 560 561 -0.18 561 559 H91 SLES 1 21.03276109 12.75003063 2.276344098 HAL2 558 0 0 0 0.09 562 560 H92 SLES 1 21.14846319 12.68701635 0.4798561808 HAL2 558 0 0 0 0.09 563 561 C10 SLES 1 19.11463144 12.55677691 1.256493924 CTL2 558 562 563 564 -0.18 564 562 H10 SLES 1 18.53299098 12.95188113 2.120418275 HAL2 561 0 0 0 0.09 565 563 H10 SLES 1 18.63490196 12.92516809 0.3215179743 HAL2 561 0 0 0 0.09 566 564 C11 SLES 1 19.06112891 11.00606888 1.276520419 CTL2 561 565 566 567 -0.18 567 565 H11 SLES 1 19.53591896 10.64285015 2.216606903 HAL2 564 0 0 0 0.09 568 566 H11 SLES 1 19.65883496 10.61547525 0.4214672615 HAL2 564 0 0 0 0.09 569 567 C12 SLES 1 17.62460381 10.42907016 1.186940579 CTL3 564 568 569 570 -0.27 570 568 H12 SLES 1 17.40181401 9.80621238 2.081230707 HAL3 567 0 0 0 0.09 571 569 H12 SLES 1 17.51837207 9.795851544 0.2785933466 HAL3 567 0 0 0 0.09 572 570 H12 SLES 1 16.87932041 11.25240499 1.134029302 HAL3 567 0 0 0 0.09 573 571 NA SLES 1 39.70823173 -18.83566514 -4.533882838 NA 0 0 0 0 1 574 572 S SLES 1 39.49964718 -16.55093036 -1.690131578 SL 573 574 575 576 1.33 575 573 OS1 SLES 1 38.26046433 -16.81263813 -2.787093394 OSL 572 577 0 0 -0.28 576 574 OS2 SLES 1 39.8176841 -17.84262208 -1.117524774 O2L 572 0 0 0 -0.65 577 575 OS3 SLES 1 40.62421069 -16.06404914 -2.461418967 O2L 572 0 0 0 -0.65 578 576 OS4 SLES 1 39.17876619 -15.60583251 -0.6326536723 O2L 572 0 0 0 -0.65 579 577 C2 SLES 1 37.00860382 -16.15423169 -2.318421868 CC32A 573 578 579 580 -0.11 580 578 H2A SLES 1 36.73904785 -16.50490673 -1.283274043 HCA2 577 0 0 0 0.09 581 579 H2B SLES 1 37.17765361 -15.04199538 -2.293811038 HCA2 577 0 0 0 0.09 582 580 C1 SLES 1 35.81735468 -16.49805186 -3.332582853 CC32A 577 581 582 583 -0.01 583 581 H1B SLES 1 35.70621149 -17.60288787 -3.42622225 HCA2 580 0 0 0 0.09 584 582 H1A SLES 1 36.04087664 -16.07289585 -4.338778613 HCA2 580 0 0 0 0.09 585 583 O1 SLES 1 34.44259502 -16.04701962 -3.04187217 OC30A 580 584 0 0 -0.34 586 584 C2 SLES 1 34.30266722 -14.98466685 -2.075213655 CC32A 583 585 586 587 -0.01 587 585 H2A SLES 1 34.74207533 -15.44535825 -1.168823941 HCA2 584 0 0 0 0.09 588 586 H2B SLES 1 35.00614094 -14.21375738 -2.46274523 HCA2 584 0 0 0 0.09 589 587 C1 SLES 1 32.94045757 -14.31515007 -1.709958714 CC32A 584 588 589 590 -0.01 590 588 H1B SLES 1 32.47599708 -14.852157 -0.8544203393 HCA2 587 0 0 0 0.09 591 589 H1A SLES 1 33.11816717 -13.26190571 -1.413812259 HCA2 587 0 0 0 0.09 592 590 O1 SLES 1 31.79953473 -14.26383873 -2.625641426 OC30A 587 591 0 0 -0.34 593 591 C1 SLES 1 30.91617074 -13.09553001 -2.456133026 CTL2 590 592 593 594 -0.18 594 592 H11 SLES 1 31.21776512 -12.59198976 -1.519830717 HAL2 591 0 0 0 0.09 595 593 H12 SLES 1 31.22432056 -12.46400291 -3.314908962 HAL2 591 0 0 0 0.09 596 594 C2 SLES 1 29.34856207 -13.29198202 -2.471205563 CTL2 591 595 596 597 -0.18 597 595 H21 SLES 1 29.11799097 -14.37546282 -2.579427417 HAL2 594 0 0 0 0.09 598 596 H22 SLES 1 28.92641073 -12.76233835 -3.353162417 HAL2 594 0 0 0 0.09 599 597 C3 SLES 1 28.64625111 -12.73734461 -1.137946237 CTL2 594 598 599 600 -0.18 600 598 H31 SLES 1 28.37481902 -13.59850112 -0.4875444366 HAL2 597 0 0 0 0.09 601 599 H32 SLES 1 29.37018193 -12.10753234 -0.5834374299 HAL2 597 0 0 0 0.09 602 600 C4 SLES 1 27.3429099 -11.8848743 -1.432623087 CTL2 597 601 602 603 -0.18 603 601 H41 SLES 1 26.44963595 -12.51161898 -1.229198224 HAL2 600 0 0 0 0.09 604 602 H42 SLES 1 27.32612051 -11.60359745 -2.507625994 HAL2 600 0 0 0 0.09 605 603 C5 SLES 1 27.26304738 -10.55921892 -0.5488625469 CTL2 600 604 605 606 -0.18 606 604 H51 SLES 1 27.95455566 -10.65777828 0.3169011109 HAL2 603 0 0 0 0.09 607 605 H52 SLES 1 27.60347865 -9.693615315 -1.161870632 HAL2 603 0 0 0 0.09 608 606 C6 SLES 1 25.81165341 -10.2666472 -0.0110433192 CTL2 603 607 608 609 -0.18 609 607 H61 SLES 1 25.56559149 -11.00195025 0.7876145346 HAL2 606 0 0 0 0.09 610 608 H62 SLES 1 25.79207219 -9.24814699 0.4425341516 HAL2 606 0 0 0 0.09 611 609 C7 SLES 1 24.72435826 -10.34607749 -1.128972298 CTL2 606 610 611 612 -0.18 612 610 H71 SLES 1 24.45608422 -11.41232184 -1.298996987 HAL2 609 0 0 0 0.09 613 611 H72 SLES 1 25.14631622 -9.942718986 -2.076383983 HAL2 609 0 0 0 0.09 614 612 C8 SLES 1 23.44134979 -9.555387005 -0.770851687 CTL2 609 613 614 615 -0.18 615 613 H81 SLES 1 23.14549726 -9.796107536 0.2760131294 HAL2 612 0 0 0 0.09 616 614 H82 SLES 1 23.65935114 -8.464422884 -0.8246307273 HAL2 612 0 0 0 0.09 617 615 C9 SLES 1 22.26039393 -9.883075583 -1.718629888 CTL2 612 616 617 618 -0.18 618 616 H91 SLES 1 22.06236991 -10.97856952 -1.686685435 HAL2 615 0 0 0 0.09 619 617 H92 SLES 1 22.546751 -9.61612363 -2.760856175 HAL2 615 0 0 0 0.09 620 618 C10 SLES 1 20.96538472 -9.125465014 -1.341301703 CTL2 615 619 620 621 -0.18 621 619 H10 SLES 1 20.66572289 -9.410251353 -0.3069527386 HAL2 618 0 0 0 0.09 622 620 H10 SLES 1 21.16850314 -8.030626102 -1.351456409 HAL2 618 0 0 0 0.09 623 621 C11 SLES 1 19.79338348 -9.432465126 -2.310901112 CTL2 618 622 623 624 -0.18 624 622 H11 SLES 1 19.58961436 -10.52756162 -2.291983988 HAL2 621 0 0 0 0.09 625 623 H11 SLES 1 20.10426247 -9.162865226 -3.346083199 HAL2 621 0 0 0 0.09 626 624 C12 SLES 1 18.48444712 -8.674655719 -1.968896818 CTL3 621 625 626 627 -0.27 627 625 H12 SLES 1 17.66065649 -9.39566355 -1.771770828 HAL3 624 0 0 0 0.09 628 626 H12 SLES 1 18.18561527 -8.017869817 -2.815464888 HAL3 624 0 0 0 0.09 629 627 H12 SLES 1 18.62727475 -8.043980588 -1.064476372 HAL3 624 0 0 0 0.09 630 628 NA SLES 1 7.974302371 -42.3662798 -9.674237916 NA 0 0 0 0 1 631 629 S SLES 1 6.633158766 -41.87093433 -6.311737595 SL 630 631 632 633 1.33 632 630 OS1 SLES 1 7.006353249 -40.63036016 -7.374324972 OSL 629 634 0 0 -0.28 633 631 OS2 SLES 1 5.665129893 -42.70993911 -6.98737404 O2L 629 0 0 0 -0.65 634 632 OS3 SLES 1 7.86266658 -42.60700237 -6.104144182 O2L 629 0 0 0 -0.65 635 633 OS4 SLES 1 6.099128839 -41.42925996 -5.033391052 O2L 629 0 0 0 -0.65 636 634 C2 SLES 1 6.517338654 -39.32826673 -6.839793211 CC32A 630 635 636 637 -0.11 637 635 H2A SLES 1 5.414846822 -39.37887235 -6.618173581 HCA2 634 0 0 0 0.09 638 636 H2B SLES 1 7.070699536 -39.10318723 -5.886176893 HCA2 634 0 0 0 0.09 639 637 C1 SLES 1 6.799952307 -38.17455707 -7.914452639 CC32A 634 638 639 640 -0.01 640 638 H1B SLES 1 6.325760466 -38.43862501 -8.887691554 HCA2 637 0 0 0 0.09 641 639 H1A SLES 1 7.898250271 -38.06067194 -8.069117957 HCA2 637 0 0 0 0.09 642 640 O1 SLES 1 6.320278661 -36.80038212 -7.670601675 OC30A 637 641 0 0 -0.34 643 641 C2 SLES 1 5.974858013 -36.46938793 -6.309084394 CC32A 640 642 643 644 -0.01 644 642 H2A SLES 1 5.159448208 -37.18983501 -6.101909982 HCA2 641 0 0 0 0.09 645 643 H2B SLES 1 6.883195275 -36.7846291 -5.747921473 HCA2 641 0 0 0 0.09 646 644 C1 SLES 1 5.539819995 -35.04391768 -5.844266697 CC32A 641 645 646 647 -0.01 647 645 H1B SLES 1 4.434211431 -34.94846329 -5.911824629 HCA2 644 0 0 0 0.09 648 646 H1A SLES 1 5.84538134 -34.89388346 -4.789406943 HCA2 644 0 0 0 0.09 649 647 O1 SLES 1 5.942081207 -33.816682 -6.533390137 OC30A 644 648 0 0 -0.34 650 648 C1 SLES 1 6.057326083 -32.62646604 -5.670769191 CTL2 647 649 650 651 -0.18 651 649 H11 SLES 1 5.62133005 -32.8909966 -4.690409559 HAL2 648 0 0 0 0.09 652 650 H12 SLES 1 7.15836383 -32.5444694 -5.559993123 HAL2 648 0 0 0 0.09 653 651 C2 SLES 1 5.464072396 -31.24617662 -6.159715714 CTL2 648 652 653 654 -0.18 654 652 H21 SLES 1 4.972645171 -31.39020089 -7.1479272 HAL2 651 0 0 0 0.09 655 653 H22 SLES 1 6.297184005 -30.5219593 -6.293940782 HAL2 651 0 0 0 0.09 656 654 C3 SLES 1 4.396400154 -30.63531413 -5.127549655 CTL2 651 655 656 657 -0.18 657 655 H31 SLES 1 3.371679213 -30.79492271 -5.530985543 HAL2 654 0 0 0 0.09 658 656 H32 SLES 1 4.471512574 -31.18005439 -4.165346184 HAL2 654 0 0 0 0.09 659 657 C4 SLES 1 4.608255136 -29.08744979 -4.860207498 CTL2 654 658 659 660 -0.18 660 658 H41 SLES 1 3.856135772 -28.51561923 -5.442835329 HAL2 657 0 0 0 0.09 661 659 H42 SLES 1 5.617260107 -28.78995133 -5.218583612 HAL2 657 0 0 0 0.09 662 660 C5 SLES 1 4.473324072 -28.70642378 -3.317033597 CTL2 657 661 662 663 -0.18 663 661 H51 SLES 1 3.942684646 -29.52697498 -2.785468085 HAL2 660 0 0 0 0.09 664 662 H52 SLES 1 5.492014599 -28.61533124 -2.875543246 HAL2 660 0 0 0 0.09 665 663 C6 SLES 1 3.69161414 -27.35888638 -3.083656842 CTL2 660 664 665 666 -0.18 666 664 H61 SLES 1 2.612001442 -27.52376271 -3.298886079 HAL2 663 0 0 0 0.09 667 665 H62 SLES 1 3.786902502 -27.06596595 -2.011940287 HAL2 663 0 0 0 0.09 668 666 C7 SLES 1 4.216769628 -26.19166134 -3.978130165 CTL2 663 667 668 669 -0.18 669 667 H71 SLES 1 3.771798672 -26.28433144 -4.993595312 HAL2 666 0 0 0 0.09 670 668 H72 SLES 1 5.321682397 -26.27842911 -4.078003214 HAL2 666 0 0 0 0.09 671 669 C8 SLES 1 3.870019901 -24.79604252 -3.402313095 CTL2 666 670 671 672 -0.18 672 670 H81 SLES 1 2.800497461 -24.78632615 -3.090177899 HAL2 669 0 0 0 0.09 673 671 H82 SLES 1 4.493949025 -24.61001556 -2.498584206 HAL2 669 0 0 0 0.09 674 672 C9 SLES 1 4.108968669 -23.65763797 -4.425669645 CTL2 669 673 674 675 -0.18 675 673 H91 SLES 1 3.507425628 -23.85990868 -5.340860035 HAL2 672 0 0 0 0.09 676 674 H92 SLES 1 5.183784935 -23.65030857 -4.71586893 HAL2 672 0 0 0 0.09 677 675 C10 SLES 1 3.727087081 -22.26570657 -3.868810023 CTL2 672 676 677 678 -0.18 678 676 H10 SLES 1 2.646072884 -22.26558966 -3.600134494 HAL2 675 0 0 0 0.09 679 677 H10 SLES 1 4.312088164 -22.07210276 -2.941273636 HAL2 675 0 0 0 0.09 680 678 C11 SLES 1 3.996544004 -21.12464815 -4.885342184 CTL2 675 679 680 681 -0.18 681 679 H11 SLES 1 3.40400825 -21.31924573 -5.808461459 HAL2 678 0 0 0 0.09 682 680 H11 SLES 1 5.074847013 -21.14022682 -5.164540564 HAL2 678 0 0 0 0.09 683 681 C12 SLES 1 3.639217868 -19.71373774 -4.350359695 CTL3 678 682 683 684 -0.27 684 682 H12 SLES 1 2.87115004 -19.23755436 -4.998945188 HAL3 681 0 0 0 0.09 685 683 H12 SLES 1 4.542920527 -19.06529515 -4.336597251 HAL3 681 0 0 0 0.09 686 684 H12 SLES 1 3.236580262 -19.78233758 -3.316288027 HAL3 681 0 0 0 0.09 687 685 NA SLES 1 -29.95190746 -29.92671455 -12.62366972 NA 0 0 0 0 1 688 686 S SLES 1 -31.41786918 -26.72457168 -11.65018165 SL 687 688 689 690 1.33 689 687 OS1 SLES 1 -29.78479423 -27.08659947 -11.5532672 OSL 686 691 0 0 -0.28 690 688 OS2 SLES 1 -31.79571533 -26.91008934 -13.0359338 O2L 686 0 0 0 -0.65 691 689 OS3 SLES 1 -32.09621066 -27.69819927 -10.82043302 O2L 686 0 0 0 -0.65 692 690 OS4 SLES 1 -31.76368817 -25.37983823 -11.21828436 O2L 686 0 0 0 -0.65 693 691 C2 SLES 1 -29.00325958 -25.8616812 -11.22298614 CC32A 687 692 693 694 -0.11 694 692 H2A SLES 1 -29.21241688 -25.04425956 -11.96813011 HCA2 691 0 0 0 0.09 695 693 H2B SLES 1 -29.30873125 -25.50833606 -10.19922474 HCA2 691 0 0 0 0.09 696 694 C1 SLES 1 -27.44031176 -26.2123249 -11.23022855 CC32A 691 695 696 697 -0.01 697 695 H1B SLES 1 -27.15356123 -26.64556712 -12.21605768 HCA2 694 0 0 0 0.09 698 696 H1A SLES 1 -27.21458945 -26.956643 -10.43136084 HCA2 694 0 0 0 0.09 699 697 O1 SLES 1 -26.44015156 -25.14580766 -11.02991021 OC30A 694 698 0 0 -0.34 700 698 C2 SLES 1 -26.91601242 -23.91689229 -10.44175603 CC32A 697 699 700 701 -0.01 701 699 H2A SLES 1 -27.66712899 -23.58690428 -11.18592684 HCA2 698 0 0 0 0.09 702 700 H2B SLES 1 -27.44677301 -24.27650324 -9.531629357 HCA2 698 0 0 0 0.09 703 701 C1 SLES 1 -25.99087448 -22.71586576 -10.06901741 CC32A 698 702 703 704 -0.01 704 702 H1B SLES 1 -25.9206908 -22.01527855 -10.92942297 HCA2 701 0 0 0 0.09 705 703 H1A SLES 1 -26.42468115 -22.17433075 -9.204633981 HCA2 701 0 0 0 0.09 706 704 O1 SLES 1 -24.57046274 -22.86537601 -9.748253084 OC30A 701 705 0 0 -0.34 707 705 C1 SLES 1 -24.03540236 -21.86510097 -8.806355779 CTL2 704 706 707 708 -0.18 708 706 H11 SLES 1 -24.80775111 -21.08380031 -8.687105398 HAL2 705 0 0 0 0.09 709 707 H12 SLES 1 -23.98038277 -22.4569143 -7.869334579 HAL2 705 0 0 0 0.09 710 708 C2 SLES 1 -22.63716835 -21.1885831 -9.095289624 CTL2 705 709 710 711 -0.18 711 709 H21 SLES 1 -22.2423201 -21.56730819 -10.06455111 HAL2 708 0 0 0 0.09 712 710 H22 SLES 1 -21.92173719 -21.48186671 -8.296086876 HAL2 708 0 0 0 0.09 713 711 C3 SLES 1 -22.72992139 -19.58670649 -9.157192486 CTL2 708 712 713 714 -0.18 714 712 H31 SLES 1 -22.68798952 -19.2632202 -10.22109415 HAL2 711 0 0 0 0.09 715 713 H32 SLES 1 -23.70594467 -19.26499135 -8.742346416 HAL2 711 0 0 0 0.09 716 714 C4 SLES 1 -21.56769563 -18.86708552 -8.354936102 CTL2 711 715 716 717 -0.18 717 715 H41 SLES 1 -20.80347037 -18.50670809 -9.074808859 HAL2 714 0 0 0 0.09 718 716 H42 SLES 1 -21.08114714 -19.60277287 -7.678870659 HAL2 714 0 0 0 0.09 719 717 C5 SLES 1 -22.0913193 -17.63434169 -7.488371729 CTL2 714 718 719 720 -0.18 720 718 H51 SLES 1 -23.09047991 -17.32350265 -7.865865485 HAL2 717 0 0 0 0.09 721 719 H52 SLES 1 -22.211633 -17.96016574 -6.429926986 HAL2 717 0 0 0 0.09 722 720 C6 SLES 1 -21.12053669 -16.39468158 -7.535447192 CTL2 717 721 722 723 -0.18 723 721 H61 SLES 1 -21.18748449 -15.91934918 -8.539762137 HAL2 720 0 0 0 0.09 724 722 H62 SLES 1 -21.45248823 -15.64590996 -6.77873861 HAL2 720 0 0 0 0.09 725 723 C7 SLES 1 -19.63383527 -16.7789053 -7.251940376 CTL2 720 724 725 726 -0.18 726 724 H71 SLES 1 -19.17916112 -17.18167125 -8.184038748 HAL2 723 0 0 0 0.09 727 725 H72 SLES 1 -19.60588809 -17.58139491 -6.481508756 HAL2 723 0 0 0 0.09 728 726 C8 SLES 1 -18.79026537 -15.57667894 -6.759401893 CTL2 723 727 728 729 -0.18 729 727 H81 SLES 1 -18.99656161 -14.69608951 -7.410097801 HAL2 726 0 0 0 0.09 730 728 H82 SLES 1 -19.09844781 -15.31699821 -5.721033469 HAL2 726 0 0 0 0.09 731 729 C9 SLES 1 -17.26983939 -15.87385987 -6.776963179 CTL2 726 730 731 732 -0.18 732 730 H91 SLES 1 -16.96811943 -16.16219042 -7.80951898 HAL2 729 0 0 0 0.09 733 731 H92 SLES 1 -17.06092737 -16.73635774 -6.104689023 HAL2 729 0 0 0 0.09 734 732 C10 SLES 1 -16.42055275 -14.66300472 -6.323155723 CTL2 729 733 734 735 -0.18 735 733 H10 SLES 1 -16.61179744 -13.80693359 -7.009702109 HAL2 732 0 0 0 0.09 736 734 H10 SLES 1 -16.73694017 -14.36018508 -5.299323843 HAL2 732 0 0 0 0.09 737 735 C11 SLES 1 -14.90031994 -14.97403371 -6.312564616 CTL2 732 736 737 738 -0.18 738 736 H11 SLES 1 -14.58748078 -15.26971262 -7.34009645 HAL2 735 0 0 0 0.09 739 737 H11 SLES 1 -14.716448 -15.84189581 -5.638815192 HAL2 735 0 0 0 0.09 740 738 C12 SLES 1 -14.02220518 -13.78423495 -5.845820776 CTL3 735 739 740 741 -0.27 741 739 H12 SLES 1 -13.30308519 -13.4978663 -6.644695849 HAL3 738 0 0 0 0.09 742 740 H12 SLES 1 -13.44768478 -14.06194302 -4.934694972 HAL3 738 0 0 0 0.09 743 741 H12 SLES 1 -14.65794771 -12.90339012 -5.609027584 HAL3 738 0 0 0 0.09 744 742 NA SLES 1 -40.05145408 10.8110234 -15.20147493 NA 0 0 0 0 1 745 743 S SLES 1 -37.32059934 12.3569976 -17.07306192 SL 744 745 746 747 1.33 746 744 OS1 SLES 1 -37.11367336 11.40096547 -15.71270369 OSL 743 748 0 0 -0.28 747 745 OS2 SLES 1 -38.03128462 11.54470097 -18.03877106 O2L 743 0 0 0 -0.65 748 746 OS3 SLES 1 -38.14989335 13.47005129 -16.66079554 O2L 743 0 0 0 -0.65 749 747 OS4 SLES 1 -36.08358083 12.85109254 -17.65623385 O2L 743 0 0 0 -0.65 750 748 C2 SLES 1 -35.66868241 11.10022478 -15.50809927 CC32A 744 749 750 751 -0.11 751 749 H2A SLES 1 -35.22717767 10.62733858 -16.42930318 HCA2 748 0 0 0 0.09 752 750 H2B SLES 1 -35.1289984 12.06539975 -15.2996968 HCA2 748 0 0 0 0.09 753 751 C1 SLES 1 -35.50522636 10.10876462 -14.26066262 CC32A 748 752 753 754 -0.01 754 752 H1B SLES 1 -36.11088749 9.188141751 -14.42622804 HCA2 751 0 0 0 0.09 755 753 H1A SLES 1 -35.859266 10.60904523 -13.32925248 HCA2 751 0 0 0 0.09 756 754 O1 SLES 1 -34.17556057 9.575237835 -13.90676298 OC30A 751 755 0 0 -0.34 757 755 C2 SLES 1 -33.03463782 10.27747278 -14.44319866 CC32A 754 756 757 758 -0.01 758 756 H2A SLES 1 -33.19842882 10.17371605 -15.53373313 HCA2 755 0 0 0 0.09 759 757 H2B SLES 1 -33.24106001 11.33088113 -14.14810865 HCA2 755 0 0 0 0.09 760 758 C1 SLES 1 -31.55383648 9.918335456 -14.10330637 CC32A 755 759 760 761 -0.01 761 759 H1B SLES 1 -31.16701533 9.183231955 -14.84225031 HCA2 758 0 0 0 0.09 762 760 H1A SLES 1 -30.93344447 10.83533455 -14.15653712 HCA2 758 0 0 0 0.09 763 761 O1 SLES 1 -31.15208794 9.260894147 -12.85864511 OC30A 758 762 0 0 -0.34 764 762 C1 SLES 1 -29.79656163 9.596723066 -12.38559366 CTL2 761 763 764 765 -0.18 765 763 H11 SLES 1 -29.29441587 10.14887391 -13.20054952 HAL2 762 0 0 0 0.09 766 764 H12 SLES 1 -30.02329997 10.30562826 -11.56259788 HAL2 762 0 0 0 0.09 767 765 C2 SLES 1 -28.84621409 8.450089528 -11.85806298 CTL2 762 766 767 768 -0.18 768 766 H21 SLES 1 -29.3644115 7.470551066 -11.96189696 HAL2 765 0 0 0 0.09 769 767 H22 SLES 1 -28.64340476 8.61729829 -10.7775577 HAL2 765 0 0 0 0.09 770 768 C3 SLES 1 -27.45211589 8.392303128 -12.65279231 CTL2 765 769 770 771 -0.18 771 769 H31 SLES 1 -27.47615719 7.535701323 -13.36268229 HAL2 768 0 0 0 0.09 772 770 H32 SLES 1 -27.33517207 9.321553935 -13.24527558 HAL2 768 0 0 0 0.09 773 771 C4 SLES 1 -26.19912921 8.231551195 -11.6954932 CTL2 768 772 773 774 -0.18 774 772 H41 SLES 1 -25.86145217 7.174420835 -11.71954594 HAL2 771 0 0 0 0.09 775 773 H42 SLES 1 -26.50295579 8.470230842 -10.65349933 HAL2 771 0 0 0 0.09 776 774 C5 SLES 1 -24.98360769 9.177662526 -12.11040726 CTL2 771 775 776 777 -0.18 777 775 H51 SLES 1 -25.12793237 9.514747504 -13.16063984 HAL2 774 0 0 0 0.09 778 776 H52 SLES 1 -24.98748966 10.08039134 -11.45771469 HAL2 774 0 0 0 0.09 779 777 C6 SLES 1 -23.58344837 8.465747297 -11.99156805 CTL2 774 778 779 780 -0.18 780 778 H61 SLES 1 -23.48597359 7.717962389 -12.81034018 HAL2 777 0 0 0 0.09 781 779 H62 SLES 1 -22.7783775 9.225927971 -12.12364708 HAL2 777 0 0 0 0.09 782 780 C7 SLES 1 -23.38402831 7.747497783 -10.61947681 CTL2 777 781 782 783 -0.18 783 781 H71 SLES 1 -23.89398011 6.759175179 -10.64987342 HAL2 780 0 0 0 0.09 784 782 H72 SLES 1 -23.86009551 8.355198429 -9.817981053 HAL2 780 0 0 0 0.09 785 783 C8 SLES 1 -21.89031866 7.53240461 -10.27002157 CTL2 780 784 785 786 -0.18 786 784 H81 SLES 1 -21.36195201 7.127345682 -11.1634179 HAL2 783 0 0 0 0.09 787 785 H82 SLES 1 -21.43126618 8.514592661 -10.01468464 HAL2 783 0 0 0 0.09 788 786 C9 SLES 1 -21.69502022 6.557943769 -9.081491112 CTL2 783 787 788 789 -0.18 789 787 H91 SLES 1 -22.18005604 5.585599071 -9.325677432 HAL2 786 0 0 0 0.09 790 788 H92 SLES 1 -22.19964363 6.977082767 -8.181948416 HAL2 786 0 0 0 0.09 791 789 C10 SLES 1 -20.20372847 6.309119178 -8.753566663 CTL2 786 790 791 792 -0.18 792 790 H10 SLES 1 -19.70385054 5.868000826 -9.645931442 HAL2 789 0 0 0 0.09 793 791 H10 SLES 1 -19.71285892 7.283540218 -8.530893862 HAL2 789 0 0 0 0.09 794 792 C11 SLES 1 -20.01227119 5.356968484 -7.543313733 CTL2 789 793 794 795 -0.18 795 793 H11 SLES 1 -20.4989475 4.381672826 -7.773662565 HAL2 792 0 0 0 0.09 796 794 H11 SLES 1 -20.52897831 5.793511936 -6.658228777 HAL2 792 0 0 0 0.09 797 795 C12 SLES 1 -18.52706436 5.100512172 -7.178694422 CTL3 792 796 797 798 -0.27 798 796 H12 SLES 1 -18.29425147 4.014928543 -7.246872775 HAL3 795 0 0 0 0.09 799 797 H12 SLES 1 -18.31911076 5.443113345 -6.141040613 HAL3 795 0 0 0 0.09 800 798 H12 SLES 1 -17.85700974 5.650939681 -7.874527419 HAL3 795 0 0 0 0.09 801 799 NA SLES 1 -7.21406805 38.94479867 -19.57911949 NA 0 0 0 0 1 802 800 S SLES 1 -7.754465662 36.08521828 -21.78846603 SL 801 802 803 804 1.33 803 801 OS1 SLES 1 -7.200341868 35.97156998 -20.21130998 OSL 800 805 0 0 -0.28 804 802 OS2 SLES 1 -9.032733141 36.7630174 -21.72432451 O2L 800 0 0 0 -0.65 805 803 OS3 SLES 1 -6.795300872 36.90910777 -22.49400814 O2L 800 0 0 0 -0.65 806 804 OS4 SLES 1 -7.90442023 34.80843343 -22.46800129 O2L 800 0 0 0 -0.65 807 805 C2 SLES 1 -7.167350179 34.54651312 -19.77722329 CC32A 801 806 807 808 -0.11 808 806 H2A SLES 1 -8.178281436 34.06852205 -19.90647868 HCA2 805 0 0 0 0.09 809 807 H2B SLES 1 -6.420155632 33.99641068 -20.41388705 HCA2 805 0 0 0 0.09 810 808 C1 SLES 1 -6.726852759 34.4711858 -18.23901096 CC32A 805 809 810 811 -0.01 811 809 H1B SLES 1 -7.415215144 35.08836984 -17.61689774 HCA2 808 0 0 0 0.09 812 810 H1A SLES 1 -5.689132325 34.86175731 -18.12179408 HCA2 808 0 0 0 0.09 813 811 O1 SLES 1 -6.711540934 33.17440361 -17.53471813 OC30A 808 812 0 0 -0.34 814 812 C2 SLES 1 -6.70507822 31.99121582 -18.36093044 CC32A 811 813 814 815 -0.01 815 813 H2A SLES 1 -7.65611665 32.10022171 -18.9181575 HCA2 812 0 0 0 0.09 816 814 H2B SLES 1 -5.857745097 32.18850256 -19.05552523 HCA2 812 0 0 0 0.09 817 815 C1 SLES 1 -6.595169047 30.53880725 -17.79905115 CC32A 812 816 817 818 -0.01 818 816 H1B SLES 1 -7.612385438 30.13094399 -17.61206377 HCA2 815 0 0 0 0.09 819 817 H1A SLES 1 -6.086217534 29.89558316 -18.54459674 HCA2 815 0 0 0 0.09 820 818 O1 SLES 1 -5.955431696 30.21775773 -16.52215024 OC30A 815 819 0 0 -0.34 821 819 C1 SLES 1 -5.336166994 28.88140495 -16.4537193 CTL2 818 820 821 822 -0.18 822 820 H11 SLES 1 -5.661929603 28.32487004 -17.35111642 HAL2 819 0 0 0 0.09 823 821 H12 SLES 1 -4.261285785 29.13443321 -16.56274221 HAL2 819 0 0 0 0.09 824 822 C2 SLES 1 -5.54797969 27.98646698 -15.1690252 CTL2 819 823 824 825 -0.18 825 823 H21 SLES 1 -6.217976134 28.52090389 -14.45889309 HAL2 822 0 0 0 0.09 826 824 H22 SLES 1 -4.566992536 27.83652542 -14.66726452 HAL2 822 0 0 0 0.09 827 825 C3 SLES 1 -6.186699217 26.55449605 -15.51534931 CTL2 822 826 827 828 -0.18 828 826 H31 SLES 1 -7.263025911 26.56113382 -15.23292195 HAL2 825 0 0 0 0.09 829 827 H32 SLES 1 -6.123270804 26.38548274 -16.60879829 HAL2 825 0 0 0 0.09 830 828 C4 SLES 1 -5.466326426 25.35718981 -14.76717876 CTL2 825 829 830 831 -0.18 831 829 H41 SLES 1 -6.091851298 25.04308939 -13.90567514 HAL2 828 0 0 0 0.09 832 830 H42 SLES 1 -4.489707276 25.70940899 -14.37071125 HAL2 828 0 0 0 0.09 833 831 C5 SLES 1 -5.216922439 24.10026346 -15.71728755 CTL2 828 832 833 834 -0.18 834 832 H51 SLES 1 -5.877860257 24.18181137 -16.60832936 HAL2 831 0 0 0 0.09 835 833 H52 SLES 1 -4.160998563 24.11745955 -16.07178866 HAL2 831 0 0 0 0.09 836 834 C6 SLES 1 -5.49441642 22.72493499 -15.0011445 CTL2 831 835 836 837 -0.18 837 835 H61 SLES 1 -6.592270097 22.60207351 -14.86441935 HAL2 834 0 0 0 0.09 838 836 H62 SLES 1 -5.135497626 21.8968204 -15.65602017 HAL2 834 0 0 0 0.09 839 837 C7 SLES 1 -4.792467483 22.6139307 -13.61073778 CTL2 834 838 839 840 -0.18 840 838 H71 SLES 1 -5.407688199 23.14416901 -12.85040419 HAL2 837 0 0 0 0.09 841 839 H72 SLES 1 -3.801247367 23.11708517 -13.66225245 HAL2 837 0 0 0 0.09 842 840 C8 SLES 1 -4.590507139 21.14582508 -13.15970512 CTL2 837 841 842 843 -0.18 843 841 H81 SLES 1 -5.536816346 20.58100632 -13.32365539 HAL2 840 0 0 0 0.09 844 842 H82 SLES 1 -3.797619785 20.6782812 -13.78688281 HAL2 840 0 0 0 0.09 845 843 C9 SLES 1 -4.187031705 21.03524308 -11.66796143 CTL2 840 844 845 846 -0.18 846 844 H91 SLES 1 -4.965882348 21.52908377 -11.04357856 HAL2 843 0 0 0 0.09 847 845 H92 SLES 1 -3.226838158 21.57635451 -11.51071601 HAL2 843 0 0 0 0.09 848 846 C10 SLES 1 -4.022280173 19.56920281 -11.2021481 CTL2 843 847 848 849 -0.18 849 847 H10 SLES 1 -4.989584319 19.03370853 -11.33759855 HAL2 846 0 0 0 0.09 850 848 H10 SLES 1 -3.259525959 19.06836765 -11.84042908 HAL2 846 0 0 0 0.09 851 849 C11 SLES 1 -3.588275141 19.46307668 -9.716101042 CTL2 846 850 851 852 -0.18 852 850 H11 SLES 1 -4.35765225 19.95934498 -9.081362774 HAL2 849 0 0 0 0.09 853 851 H11 SLES 1 -2.63003825 20.015098 -9.581987912 HAL2 849 0 0 0 0.09 854 852 C12 SLES 1 -3.398338792 18.00520139 -9.223069337 CTL3 849 853 854 855 -0.27 855 853 H12 SLES 1 -4.079327781 17.79414577 -8.369224231 HAL3 852 0 0 0 0.09 856 854 H12 SLES 1 -2.349841287 17.84385922 -8.88845407 HAL3 852 0 0 0 0.09 857 855 H12 SLES 1 -3.623463977 17.2872859 -10.041631 HAL3 852 0 0 0 0.09 858 856 NA SLES 1 29.56524381 20.02990099 -26.01502385 NA 0 0 0 0 1 859 857 S SLES 1 26.45723042 21.91201549 -25.62987522 SL 858 859 860 861 1.33 860 858 OS1 SLES 1 26.73295012 20.39522501 -24.97358597 OSL 857 862 0 0 -0.28 861 859 OS2 SLES 1 27.49342617 22.77793048 -25.10644125 O2L 857 0 0 0 -0.65 862 860 OS3 SLES 1 26.61462002 21.7659891 -27.06182684 O2L 857 0 0 0 -0.65 863 861 OS4 SLES 1 25.14797274 22.46930806 -25.33036995 O2L 857 0 0 0 -0.65 864 862 C2 SLES 1 25.62720561 20.02550835 -24.04571451 CC32A 858 863 864 865 -0.11 865 863 H2A SLES 1 25.49484939 20.8127551 -23.25205915 HCA2 862 0 0 0 0.09 866 864 H2B SLES 1 24.67499302 19.94323932 -24.63966409 HCA2 862 0 0 0 0.09 867 865 C1 SLES 1 25.96005017 18.61700552 -23.35931549 CC32A 862 866 867 868 -0.01 868 866 H1B SLES 1 26.94656028 18.67023168 -22.84380743 HCA2 865 0 0 0 0.09 869 867 H1A SLES 1 26.00277909 17.81736407 -24.13513595 HCA2 865 0 0 0 0.09 870 868 O1 SLES 1 25.06794693 18.07001195 -22.31871146 OC30A 865 869 0 0 -0.34 871 869 C2 SLES 1 23.7374797 18.62502096 -22.25219948 CC32A 868 870 871 872 -0.01 872 870 H2A SLES 1 23.94842077 19.69107227 -22.03796395 HCA2 869 0 0 0 0.09 873 871 H2B SLES 1 23.38658968 18.53329227 -23.3047295 HCA2 869 0 0 0 0.09 874 872 C1 SLES 1 22.62766793 18.10953608 -21.28272944 CC32A 869 873 874 875 -0.01 875 873 H1B SLES 1 22.67054281 18.67716461 -20.32773964 HCA2 872 0 0 0 0.09 876 874 H1A SLES 1 21.63365802 18.26929529 -21.74644098 HCA2 872 0 0 0 0.09 877 875 O1 SLES 1 22.58750694 16.74191722 -20.76232731 OC30A 872 876 0 0 -0.34 878 876 C1 SLES 1 21.23772094 16.22543009 -20.47021584 CTL2 875 877 878 879 -0.18 879 877 H11 SLES 1 20.54013164 17.07981903 -20.53776337 HAL2 876 0 0 0 0.09 880 878 H12 SLES 1 21.06782641 15.55780313 -21.34009457 HAL2 876 0 0 0 0.09 881 879 C2 SLES 1 20.97728108 15.43322495 -19.12827709 CTL2 876 880 881 882 -0.18 882 880 H21 SLES 1 21.9163764 15.40862147 -18.53136813 HAL2 879 0 0 0 0.09 883 881 H22 SLES 1 20.70104844 14.38477514 -19.37532075 HAL2 879 0 0 0 0.09 884 882 C3 SLES 1 19.81034221 16.09052845 -18.24247262 CTL2 879 883 884 885 -0.18 885 883 H31 SLES 1 20.26943619 16.6420249 -17.39195936 HAL2 882 0 0 0 0.09 886 884 H32 SLES 1 19.2551143 16.82260506 -18.86215411 HAL2 882 0 0 0 0.09 887 885 C4 SLES 1 18.78932112 15.02150158 -17.67068957 CTL2 882 886 887 888 -0.18 888 886 H41 SLES 1 19.02401487 14.83586274 -16.60177143 HAL2 885 0 0 0 0.09 889 887 H42 SLES 1 18.91718984 14.06421512 -18.22049136 HAL2 885 0 0 0 0.09 890 888 C5 SLES 1 17.2706986 15.49312229 -17.79770318 CTL2 885 889 890 891 -0.18 891 889 H51 SLES 1 17.24436542 16.59387987 -17.95608137 HAL2 888 0 0 0 0.09 892 890 H52 SLES 1 16.8137169 15.00797867 -18.69030912 HAL2 888 0 0 0 0.09 893 891 C6 SLES 1 16.41014331 15.14049292 -16.52629085 CTL2 888 892 893 894 -0.18 894 892 H61 SLES 1 16.71139075 15.80775928 -15.68779399 HAL2 891 0 0 0 0.09 895 893 H62 SLES 1 15.33548817 15.33571309 -16.75093291 HAL2 891 0 0 0 0.09 896 894 C7 SLES 1 16.57364581 13.65370414 -16.07794816 CTL2 891 895 896 897 -0.18 897 895 H71 SLES 1 17.50881149 13.55482409 -15.48343639 HAL2 894 0 0 0 0.09 898 896 H72 SLES 1 16.67064607 13.00997739 -16.98046815 HAL2 894 0 0 0 0.09 899 897 C8 SLES 1 15.38068702 13.15256865 -15.22632319 CTL2 894 898 899 900 -0.18 900 898 H81 SLES 1 15.13879163 13.91714627 -14.45281901 HAL2 897 0 0 0 0.09 901 899 H82 SLES 1 14.48913718 13.03368342 -15.88330467 HAL2 897 0 0 0 0.09 902 900 C9 SLES 1 15.67839014 11.8022412 -14.52753231 CTL2 897 901 902 903 -0.18 903 901 H91 SLES 1 16.58737734 11.91397865 -13.89381476 HAL2 900 0 0 0 0.09 904 902 H92 SLES 1 15.89259004 11.03212782 -15.3024795 HAL2 900 0 0 0 0.09 905 903 C10 SLES 1 14.50468316 11.31663571 -13.64435711 CTL2 900 904 905 906 -0.18 906 904 H10 SLES 1 14.30543973 12.07630504 -12.85443129 HAL2 903 0 0 0 0.09 907 905 H10 SLES 1 13.58994492 11.22590359 -14.27289041 HAL2 903 0 0 0 0.09 908 906 C11 SLES 1 14.79425003 9.949132186 -12.97052915 CTL2 903 907 908 909 -0.18 909 907 H11 SLES 1 15.70591127 10.04690993 -12.33773429 HAL2 906 0 0 0 0.09 910 908 H11 SLES 1 15.01047578 9.197186495 -13.76347046 HAL2 906 0 0 0 0.09 911 909 C12 SLES 1 13.62904104 9.426681628 -12.09081907 CTL3 906 910 911 912 -0.27 912 910 H12 SLES 1 13.96950701 9.287965599 -11.04097016 HAL3 909 0 0 0 0.09 913 911 H12 SLES 1 13.26159256 8.450061844 -12.47622937 HAL3 909 0 0 0 0.09 914 912 H12 SLES 1 12.78489306 10.15021812 -12.09684586 HAL3 909 0 0 0 0.09 915 913 NA SLES 1 25.63203238 -15.87807389 -32.29501087 NA 0 0 0 0 1 916 914 S SLES 1 27.48885849 -14.95650763 -29.28613165 SL 915 916 917 918 1.33 917 915 OS1 SLES 1 25.84136549 -14.72837227 -29.48889115 OSL 914 919 0 0 -0.28 918 916 OS2 SLES 1 27.72958231 -16.37372637 -29.46230374 O2L 914 0 0 0 -0.65 919 917 OS3 SLES 1 28.13231708 -14.21213876 -30.34842006 O2L 914 0 0 0 -0.65 920 918 OS4 SLES 1 28.00304969 -14.5233058 -27.99679939 O2L 914 0 0 0 -0.65 921 919 C2 SLES 1 25.21734285 -14.30235653 -28.20459636 CC32A 915 920 921 922 -0.11 922 920 H2A SLES 1 25.44508488 -15.04258376 -27.38767431 HCA2 919 0 0 0 0.09 923 921 H2B SLES 1 25.6408934 -13.30034967 -27.91677642 HCA2 919 0 0 0 0.09 924 922 C1 SLES 1 23.63186396 -14.18371412 -28.39950667 CC32A 919 923 924 925 -0.01 925 923 H1B SLES 1 23.22198124 -15.15149746 -28.76987855 HCA2 922 0 0 0 0.09 926 924 H1A SLES 1 23.39952731 -13.38677219 -29.14385393 HCA2 922 0 0 0 0.09 927 925 O1 SLES 1 22.76433107 -13.8722011 -27.24700798 OC30A 922 926 0 0 -0.34 928 926 C2 SLES 1 23.40877672 -13.29737277 -26.0907796 CC32A 925 927 928 929 -0.01 929 927 H2A SLES 1 24.12482831 -14.09511348 -25.81196378 HCA2 926 0 0 0 0.09 930 928 H2B SLES 1 23.97443809 -12.4452934 -26.53049013 HCA2 926 0 0 0 0.09 931 929 C1 SLES 1 22.64350408 -12.81730289 -24.81752797 CC32A 926 930 931 932 -0.01 932 930 H1B SLES 1 22.57294872 -13.65115657 -24.08557449 HCA2 929 0 0 0 0.09 933 931 H1A SLES 1 23.19999353 -11.98048578 -24.34991304 HCA2 929 0 0 0 0.09 934 932 O1 SLES 1 21.24686534 -12.37932191 -24.83716167 OC30A 929 933 0 0 -0.34 935 933 C1 SLES 1 20.89542852 -11.37080705 -23.82059871 CTL2 932 934 935 936 -0.18 936 934 H11 SLES 1 21.74976187 -11.29940965 -23.12332482 HAL2 933 0 0 0 0.09 937 935 H12 SLES 1 20.85917679 -10.44722712 -24.43457333 HAL2 933 0 0 0 0.09 938 936 C2 SLES 1 19.55328037 -11.52186113 -23.00081914 CTL2 933 937 938 939 -0.18 939 937 H21 SLES 1 19.0430934 -12.46251902 -23.30688715 HAL2 936 0 0 0 0.09 940 938 H22 SLES 1 18.88088013 -10.67148291 -23.24844155 HAL2 936 0 0 0 0.09 941 939 C3 SLES 1 19.80141812 -11.55245501 -21.41464909 CTL2 936 940 941 942 -0.18 942 940 H31 SLES 1 19.7039773 -12.60060961 -21.05386431 HAL2 939 0 0 0 0.09 943 941 H32 SLES 1 20.83597095 -11.21535929 -21.20420609 HAL2 939 0 0 0 0.09 944 942 C4 SLES 1 18.78831306 -10.63593048 -20.61100781 CTL2 939 943 944 945 -0.18 945 943 H41 SLES 1 18.00708007 -11.27842262 -20.15383413 HAL2 942 0 0 0 0.09 946 944 H42 SLES 1 18.288044 -9.93866005 -21.31710597 HAL2 942 0 0 0 0.09 947 945 C5 SLES 1 19.50364342 -9.787820143 -19.46480354 CTL2 942 946 947 948 -0.18 948 946 H51 SLES 1 20.49416974 -10.24214778 -19.24144646 HAL2 945 0 0 0 0.09 949 947 H52 SLES 1 19.67810575 -8.751897807 -19.83543783 HAL2 945 0 0 0 0.09 950 948 C6 SLES 1 18.66210696 -9.721017586 -18.13486144 CTL2 945 949 950 951 -0.18 951 949 H61 SLES 1 18.69285953 -10.71548627 -17.63570443 HAL2 948 0 0 0 0.09 952 950 H62 SLES 1 19.12953291 -8.977635368 -17.44758094 HAL2 948 0 0 0 0.09 953 951 C7 SLES 1 17.17301082 -9.320164517 -18.38020735 CTL2 948 952 953 954 -0.18 954 952 H71 SLES 1 16.60417863 -10.21924936 -18.7055268 HAL2 951 0 0 0 0.09 955 953 H72 SLES 1 17.12853317 -8.569969555 -19.20091726 HAL2 951 0 0 0 0.09 956 954 C8 SLES 1 16.49868797 -8.727759204 -17.11771093 CTL2 951 955 956 957 -0.18 957 955 H81 SLES 1 16.73780694 -9.372130981 -16.24077982 HAL2 954 0 0 0 0.09 958 956 H82 SLES 1 16.91670747 -7.713719463 -16.92379707 HAL2 954 0 0 0 0.09 959 957 C9 SLES 1 14.95989318 -8.621748039 -17.26328666 CTL2 954 958 959 960 -0.18 960 958 H91 SLES 1 14.54587873 -9.63125233 -17.48652205 HAL2 957 0 0 0 0.09 961 959 H92 SLES 1 14.72179673 -7.955218556 -18.12267475 HAL2 957 0 0 0 0.09 962 960 C10 SLES 1 14.27755169 -8.067216867 -15.99037485 CTL2 957 961 962 963 -0.18 963 961 H10 SLES 1 14.49629837 -8.74659883 -15.13517412 HAL2 960 0 0 0 0.09 964 962 H10 SLES 1 14.70684195 -7.067309771 -15.75388357 HAL2 960 0 0 0 0.09 965 963 C11 SLES 1 12.7398942 -7.933520066 -16.15066707 CTL2 960 964 965 966 -0.18 966 964 H11 SLES 1 12.31453338 -8.937243413 -16.38028336 HAL2 963 0 0 0 0.09 967 965 H11 SLES 1 12.52620582 -7.267805189 -17.0178999 HAL2 963 0 0 0 0.09 968 966 C12 SLES 1 12.02792633 -7.364138437 -14.89628964 CTL3 963 967 968 969 -0.27 969 967 H12 SLES 1 11.27739113 -8.090998971 -14.51456641 HAL3 966 0 0 0 0.09 970 968 H12 SLES 1 11.50610337 -6.414022731 -15.14594267 HAL3 966 0 0 0 0.09 971 969 H12 SLES 1 12.76662022 -7.161495766 -14.09043948 HAL3 966 0 0 0 0.09 972 970 NA SLES 1 -4.147587121 -25.21716066 -36.04128703 NA 0 0 0 0 1 973 971 S SLES 1 -6.7405938 -25.82095764 -33.53885076 SL 972 973 974 975 1.33 974 972 OS1 SLES 1 -5.455206689 -24.76576092 -33.33457105 OSL 971 976 0 0 -0.28 975 973 OS2 SLES 1 -7.449347024 -25.37707818 -34.72127768 O2L 971 0 0 0 -0.65 976 974 OS3 SLES 1 -6.157505553 -27.12510878 -33.77502556 O2L 971 0 0 0 -0.65 977 975 OS4 SLES 1 -7.653543232 -25.88451579 -32.40884289 O2L 971 0 0 0 -0.65 978 976 C2 SLES 1 -5.639407437 -23.96203279 -32.09344336 CC32A 972 977 978 979 -0.11 979 977 H2A SLES 1 -6.629002018 -23.42578221 -32.1108305 HCA2 976 0 0 0 0.09 980 978 H2B SLES 1 -5.618123116 -24.65891936 -31.2101828 HCA2 976 0 0 0 0.09 981 979 C1 SLES 1 -4.449667763 -22.8965501 -31.97066108 CC32A 976 980 981 982 -0.01 982 980 H1B SLES 1 -4.413399465 -22.2616846 -32.88576445 HCA2 979 0 0 0 0.09 983 981 H1A SLES 1 -3.474879761 -23.42685836 -31.86244323 HCA2 979 0 0 0 0.09 984 982 O1 SLES 1 -4.45104076 -21.90633287 -30.87641483 OC30A 979 983 0 0 -0.34 985 983 C2 SLES 1 -5.300130803 -22.19497438 -29.74578047 CC32A 982 984 985 986 -0.01 986 984 H2A SLES 1 -6.301337699 -22.22788998 -30.21838992 HCA2 983 0 0 0 0.09 987 985 H2B SLES 1 -4.996412255 -23.23156833 -29.47636365 HCA2 983 0 0 0 0.09 988 986 C1 SLES 1 -5.361880475 -21.31517581 -28.45759552 CC32A 983 987 988 989 -0.01 989 987 H1B SLES 1 -6.152349761 -20.54140515 -28.56932367 HCA2 986 0 0 0 0.09 990 988 H1A SLES 1 -5.612500641 -21.95591332 -27.58854312 HCA2 986 0 0 0 0.09 991 989 O1 SLES 1 -4.250781393 -20.47764438 -28.00282906 OC30A 986 990 0 0 -0.34 992 990 C1 SLES 1 -4.174297025 -20.2819356 -26.54342558 CTL2 989 991 992 993 -0.18 993 991 H11 SLES 1 -5.113197494 -20.67410212 -26.11232781 HAL2 990 0 0 0 0.09 994 992 H12 SLES 1 -3.345424624 -20.9692572 -26.27539859 HAL2 990 0 0 0 0.09 995 993 C2 SLES 1 -3.884914575 -18.84169592 -25.96188883 CTL2 990 994 995 996 -0.18 996 994 H21 SLES 1 -3.810928996 -18.11692046 -26.8033354 HAL2 993 0 0 0 0.09 997 995 H22 SLES 1 -2.90609541 -18.854914 -25.43432806 HAL2 993 0 0 0 0.09 998 996 C3 SLES 1 -5.025031178 -18.34868916 -24.9442827 CTL2 993 997 998 999 -0.18 999 997 H31 SLES 1 -5.672120489 -17.60445475 -25.45972327 HAL2 996 0 0 0 0.09 1000 998 H32 SLES 1 -5.658499616 -19.21398518 -24.66464029 HAL2 996 0 0 0 0.09 1001 999 C4 SLES 1 -4.437918322 -17.69362636 -23.6257875 CTL2 996 1000 1001 1002 -0.18 1002 1000 H41 SLES 1 -4.516312214 -16.58938032 -23.70717538 HAL2 999 0 0 0 0.09 1003 1001 H42 SLES 1 -3.361388208 -17.9547374 -23.53671595 HAL2 999 0 0 0 0.09 1004 1002 C5 SLES 1 -5.198654808 -18.17558507 -22.30906099 CTL2 999 1003 1004 1005 -0.18 1005 1003 H51 SLES 1 -6.181456157 -18.61047674 -22.5961413 HAL2 1002 0 0 0 0.09 1006 1004 H52 SLES 1 -4.600607782 -18.97649913 -21.81731065 HAL2 1002 0 0 0 0.09 1007 1005 C6 SLES 1 -5.439144119 -17.00951935 -21.27763101 CTL2 1002 1006 1007 1008 -0.18 1008 1006 H61 SLES 1 -6.227615016 -16.33120407 -21.67420816 HAL2 1005 0 0 0 0.09 1009 1007 H62 SLES 1 -5.810263328 -17.44396622 -20.32003763 HAL2 1005 0 0 0 0.09 1010 1008 C7 SLES 1 -4.148578236 -16.17815116 -20.99205833 CTL2 1005 1009 1010 1011 -0.18 1011 1009 H71 SLES 1 -4.005876674 -15.4374193 -21.80980458 HAL2 1008 0 0 0 0.09 1012 1010 H72 SLES 1 -3.269401117 -16.86033509 -20.98919645 HAL2 1008 0 0 0 0.09 1013 1011 C8 SLES 1 -4.209555869 -15.42762691 -19.6383421 CTL2 1008 1012 1013 1014 -0.18 1014 1012 H81 SLES 1 -5.198245177 -14.92222618 -19.54633884 HAL2 1011 0 0 0 0.09 1015 1013 H82 SLES 1 -4.121865539 -16.16572487 -18.80879929 HAL2 1011 0 0 0 0.09 1016 1014 C9 SLES 1 -3.085690763 -14.37067475 -19.49656969 CTL2 1011 1015 1016 1017 -0.18 1017 1015 H91 SLES 1 -3.155954203 -13.65019017 -20.34291828 HAL2 1014 0 0 0 0.09 1018 1016 H92 SLES 1 -2.098000727 -14.88044088 -19.56064962 HAL2 1014 0 0 0 0.09 1019 1017 C10 SLES 1 -3.165571731 -13.59093845 -18.16276703 CTL2 1014 1018 1019 1020 -0.18 1020 1018 H10 SLES 1 -4.144318747 -13.06185503 -18.10888507 HAL2 1017 0 0 0 0.09 1021 1019 H10 SLES 1 -3.117655727 -14.31272493 -17.31614977 HAL2 1017 0 0 0 0.09 1022 1020 C11 SLES 1 -2.020532762 -12.55473145 -18.01071507 CTL2 1017 1021 1022 1023 -0.18 1023 1021 H11 SLES 1 -2.076938935 -11.83115695 -18.85592175 HAL2 1020 0 0 0 0.09 1024 1022 H11 SLES 1 -1.044074783 -13.08595902 -18.08323328 HAL2 1020 0 0 0 0.09 1025 1023 C12 SLES 1 -2.063203286 -11.76759364 -16.67536878 CTL3 1020 1024 1025 1026 -0.27 1026 1024 H12 SLES 1 -2.154673503 -10.67667622 -16.87253449 HAL3 1023 0 0 0 0.09 1027 1025 H12 SLES 1 -1.133006522 -11.94554671 -16.09192008 HAL3 1023 0 0 0 0.09 1028 1026 H12 SLES 1 -2.932919011 -12.09108174 -16.06293331 HAL3 1023 0 0 0 0.09 1029 1027 NA SLES 1 -22.25810035 1.441604695 -38.13896677 NA 0 0 0 0 1 1030 1028 S SLES 1 -19.37283607 3.681820517 -38.05455805 SL 1029 1030 1031 1032 1.33 1031 1029 OS1 SLES 1 -19.88329593 2.746517875 -36.76148805 OSL 1028 1033 0 0 -0.28 1032 1030 OS2 SLES 1 -19.10990297 2.764114379 -39.14367474 O2L 1028 0 0 0 -0.65 1033 1031 OS3 SLES 1 -20.48689284 4.542216626 -38.39393497 O2L 1028 0 0 0 -0.65 1034 1032 OS4 SLES 1 -18.19064915 4.485303325 -37.78756828 O2L 1028 0 0 0 -0.65 1035 1033 C2 SLES 1 -18.88004314 2.795904734 -35.66087388 CC32A 1029 1034 1035 1036 -0.11 1036 1034 H2A SLES 1 -17.86498661 2.484132359 -36.03453503 HCA2 1033 0 0 0 0.09 1037 1035 H2B SLES 1 -18.81923548 3.853084565 -35.28018193 HCA2 1033 0 0 0 0.09 1038 1036 C1 SLES 1 -19.34311967 1.820612487 -34.47758419 CC32A 1033 1037 1038 1039 -0.01 1039 1037 H1B SLES 1 -19.48957934 0.7888010654 -34.8721707 HCA2 1036 0 0 0 0.09 1040 1038 H1A SLES 1 -20.30578216 2.179667026 -34.04455952 HCA2 1036 0 0 0 0.09 1041 1039 O1 SLES 1 -18.470802 1.610004421 -33.30599849 OC30A 1036 1040 0 0 -0.34 1042 1040 C2 SLES 1 -17.43392581 2.589965312 -33.08882048 CC32A 1039 1041 1042 1043 -0.01 1043 1041 H2A SLES 1 -16.83764157 2.496802252 -34.01759609 HCA2 1040 0 0 0 0.09 1044 1042 H2B SLES 1 -17.99948695 3.548353385 -33.12028946 HCA2 1040 0 0 0 0.09 1045 1043 C1 SLES 1 -16.47798434 2.585577783 -31.85454512 CC32A 1040 1044 1045 1046 -0.01 1046 1044 H1B SLES 1 -15.56372091 1.998537101 -32.09023884 HCA2 1043 0 0 0 0.09 1047 1045 H1A SLES 1 -16.1803279 3.62688186 -31.61855028 HCA2 1043 0 0 0 0.09 1048 1046 O1 SLES 1 -16.83411862 1.991846097 -30.56479178 OC30A 1043 1047 0 0 -0.34 1049 1047 C1 SLES 1 -16.20399095 2.625031333 -29.39175049 CTL2 1046 1048 1049 1050 -0.18 1050 1048 H11 SLES 1 -15.43034335 3.316930266 -29.77111735 HAL2 1047 0 0 0 0.09 1051 1049 H12 SLES 1 -17.04777059 3.221795537 -28.98778598 HAL2 1047 0 0 0 0.09 1052 1050 C2 SLES 1 -15.59245122 1.720836543 -28.24952964 CTL2 1047 1051 1052 1053 -0.18 1053 1051 H21 SLES 1 -15.70097217 0.6504227413 -28.53456147 HAL2 1050 0 0 0 0.09 1054 1052 H22 SLES 1 -16.16698659 1.885380458 -27.31175757 HAL2 1050 0 0 0 0.09 1055 1053 C3 SLES 1 -14.04142256 2.036520262 -27.97916385 CTL2 1050 1054 1055 1056 -0.18 1056 1054 H31 SLES 1 -13.42390811 1.231017107 -28.43537541 HAL2 1053 0 0 0 0.09 1057 1055 H32 SLES 1 -13.77517182 2.991118489 -28.4752204 HAL2 1053 0 0 0 0.09 1058 1056 C4 SLES 1 -13.69011285 2.1426546 -26.4372315 CTL2 1053 1057 1058 1059 -0.18 1059 1057 H41 SLES 1 -13.19943422 1.200731955 -26.11451624 HAL2 1056 0 0 0 0.09 1060 1058 H42 SLES 1 -14.63034792 2.255518442 -25.85563923 HAL2 1056 0 0 0 0.09 1061 1059 C5 SLES 1 -12.72750459 3.371819118 -26.10964514 CTL2 1056 1060 1061 1062 -0.18 1062 1060 H51 SLES 1 -12.23650095 3.708940868 -27.04917093 HAL2 1059 0 0 0 0.09 1063 1061 H52 SLES 1 -13.33904967 4.217743266 -25.72058613 HAL2 1059 0 0 0 0.09 1064 1062 C6 SLES 1 -11.61508154 3.015500286 -25.05278941 CTL2 1059 1063 1064 1065 -0.18 1065 1063 H61 SLES 1 -10.86138855 2.349582212 -25.52983385 HAL2 1062 0 0 0 0.09 1066 1064 H62 SLES 1 -11.09700904 3.952897697 -24.74239352 HAL2 1062 0 0 0 0.09 1067 1065 C7 SLES 1 -12.18927608 2.308359872 -23.78450783 CTL2 1062 1066 1067 1068 -0.18 1068 1066 H71 SLES 1 -12.33664961 1.228258714 -24.00681144 HAL2 1065 0 0 0 0.09 1069 1067 H72 SLES 1 -13.1823251 2.747609025 -23.54109598 HAL2 1065 0 0 0 0.09 1070 1068 C8 SLES 1 -11.26058892 2.446307332 -22.55241075 CTL2 1065 1069 1070 1071 -0.18 1071 1069 H81 SLES 1 -10.21342929 2.220103701 -22.85849844 HAL2 1068 0 0 0 0.09 1072 1070 H82 SLES 1 -11.29302198 3.498438203 -22.18828411 HAL2 1068 0 0 0 0.09 1073 1071 C9 SLES 1 -11.6661568 1.497740896 -21.39653167 CTL2 1068 1072 1073 1074 -0.18 1074 1072 H91 SLES 1 -11.6621661 0.4483815456 -21.76958655 HAL2 1071 0 0 0 0.09 1075 1073 H92 SLES 1 -12.70266268 1.743073778 -21.07254602 HAL2 1071 0 0 0 0.09 1076 1074 C10 SLES 1 -10.71833806 1.603335905 -20.17838203 CTL2 1071 1075 1076 1077 -0.18 1077 1075 H10 SLES 1 -9.685235864 1.335239996 -20.49713379 HAL2 1074 0 0 0 0.09 1078 1076 H10 SLES 1 -10.70473469 2.657047989 -19.81846781 HAL2 1074 0 0 0 0.09 1079 1077 C11 SLES 1 -11.14535771 0.6745280425 -19.01093646 CTL2 1074 1078 1079 1080 -0.18 1080 1078 H11 SLES 1 -11.15077592 -0.3786857608 -19.37401684 HAL2 1077 0 0 0 0.09 1081 1079 H11 SLES 1 -12.18529958 0.9344304428 -18.70778061 HAL2 1077 0 0 0 0.09 1082 1080 C12 SLES 1 -10.22381525 0.7696696415 -17.76744782 CTL3 1077 1081 1082 1083 -0.27 1083 1081 H12 SLES 1 -9.776554506 -0.2233091021 -17.54096828 HAL3 1080 0 0 0 0.09 1084 1082 H12 SLES 1 -10.80461245 1.107317049 -16.88087322 HAL3 1080 0 0 0 0.09 1085 1083 H12 SLES 1 -9.401472933 1.4953969 -17.94965718 HAL3 1080 0 0 0 0.09 1086 1084 NA SLES 1 8.808258117 9.527990918 -42.23403864 NA 0 0 0 0 1 1087 1085 S SLES 1 5.245216888 9.637615753 -41.43206525 SL 1086 1087 1088 1089 1.33 1088 1086 OS1 SLES 1 6.444958969 9.186077652 -40.35312011 OSL 1085 1090 0 0 -0.28 1089 1087 OS2 SLES 1 5.576682256 10.97620233 -41.87456972 O2L 1085 0 0 0 -0.65 1090 1088 OS3 SLES 1 5.335696295 8.714957658 -42.54431349 O2L 1085 0 0 0 -0.65 1091 1089 OS4 SLES 1 3.899916998 9.617196291 -40.88053525 O2L 1085 0 0 0 -0.65 1092 1090 C2 SLES 1 5.879908642 9.047180523 -38.98135756 CC32A 1086 1091 1092 1093 -0.11 1093 1091 H2A SLES 1 5.362793321 9.99632828 -38.66691407 HCA2 1090 0 0 0 0.09 1094 1092 H2B SLES 1 5.129819267 8.20838144 -38.98728703 HCA2 1090 0 0 0 0.09 1095 1093 C1 SLES 1 7.061044383 8.709431632 -37.95342109 CC32A 1090 1094 1095 1096 -0.01 1096 1094 H1B SLES 1 7.849154174 9.495215942 -38.01007567 HCA2 1093 0 0 0 0.09 1097 1095 H1A SLES 1 7.516712052 7.724485266 -38.20914992 HCA2 1093 0 0 0 0.09 1098 1096 O1 SLES 1 6.782093486 8.619130806 -36.50706738 OC30A 1093 1097 0 0 -0.34 1099 1097 C2 SLES 1 5.401545678 8.442152396 -36.12579546 CC32A 1096 1098 1099 1100 -0.01 1100 1098 H2A SLES 1 4.934723632 9.358235818 -36.53777448 HCA2 1097 0 0 0 0.09 1101 1099 H2B SLES 1 5.091274487 7.571373385 -36.74614463 HCA2 1097 0 0 0 0.09 1102 1100 C1 SLES 1 4.925898125 8.233139285 -34.65360256 CC32A 1097 1101 1102 1103 -0.01 1103 1101 H1B SLES 1 4.694674892 9.217205584 -34.19079023 HCA2 1100 0 0 0 0.09 1104 1102 H1A SLES 1 4.006217925 7.614442184 -34.65054823 HCA2 1100 0 0 0 0.09 1105 1103 O1 SLES 1 5.77425339 7.655892147 -33.60962378 OC30A 1100 1104 0 0 -0.34 1106 1104 C1 SLES 1 5.052338552 6.917913152 -32.55689576 CTL2 1103 1105 1106 1107 -0.18 1107 1105 H11 SLES 1 3.975576925 7.12581907 -32.69303353 HAL2 1104 0 0 0 0.09 1108 1106 H12 SLES 1 5.251955343 5.867194183 -32.85256736 HAL2 1104 0 0 0 0.09 1109 1107 C2 SLES 1 5.446159607 7.13189951 -31.04186034 CTL2 1104 1108 1109 1110 -0.18 1110 1108 H21 SLES 1 6.251460758 7.897647564 -30.97920555 HAL2 1107 0 0 0 0.09 1111 1109 H22 SLES 1 5.848029552 6.17830879 -30.63473955 HAL2 1107 0 0 0 0.09 1112 1110 C3 SLES 1 4.201986213 7.605125089 -30.14378802 CTL2 1107 1111 1112 1113 -0.18 1113 1111 H31 SLES 1 4.299279551 8.694161118 -29.93685094 HAL2 1110 0 0 0 0.09 1114 1112 H32 SLES 1 3.264718868 7.450011467 -30.71447973 HAL2 1110 0 0 0 0.09 1115 1113 C4 SLES 1 4.100307429 6.827269117 -28.76652991 CTL2 1110 1114 1115 1116 -0.18 1116 1114 H41 SLES 1 4.489953156 7.478218554 -27.95623987 HAL2 1113 0 0 0 0.09 1117 1115 H42 SLES 1 4.73863792 5.918727975 -28.81254056 HAL2 1113 0 0 0 0.09 1118 1116 C5 SLES 1 2.606030137 6.393392889 -28.4148771 CTL2 1113 1117 1118 1119 -0.18 1119 1117 H51 SLES 1 1.899345449 6.995592464 -29.02757343 HAL2 1116 0 0 0 0.09 1120 1118 H52 SLES 1 2.466263825 5.321888935 -28.68559213 HAL2 1116 0 0 0 0.09 1121 1119 C6 SLES 1 2.252945062 6.587155889 -26.89199201 CTL2 1116 1120 1121 1122 -0.18 1122 1120 H61 SLES 1 2.154249975 7.67506012 -26.67799418 HAL2 1119 0 0 0 0.09 1123 1121 H62 SLES 1 1.268596367 6.106055535 -26.68448605 HAL2 1119 0 0 0 0.09 1124 1122 C7 SLES 1 3.328229819 5.976107933 -25.93875112 CTL2 1119 1123 1124 1125 -0.18 1125 1123 H71 SLES 1 4.17560452 6.690550412 -25.84239541 HAL2 1122 0 0 0 0.09 1126 1124 H72 SLES 1 3.72052627 5.036381112 -26.3874743 HAL2 1122 0 0 0 0.09 1127 1125 C8 SLES 1 2.768281824 5.666486919 -24.52802591 CTL2 1122 1126 1127 1128 -0.18 1128 1126 H81 SLES 1 2.177069932 6.540751059 -24.17091003 HAL2 1125 0 0 0 0.09 1129 1127 H82 SLES 1 2.082910554 4.790870428 -24.5926902 HAL2 1125 0 0 0 0.09 1130 1128 C9 SLES 1 3.887282177 5.358900316 -23.50160068 CTL2 1125 1129 1130 1131 -0.18 1131 1129 H91 SLES 1 4.588752821 6.222899408 -23.45934639 HAL2 1128 0 0 0 0.09 1132 1130 H92 SLES 1 4.459952813 4.468115984 -23.84518613 HAL2 1128 0 0 0 0.09 1133 1131 C10 SLES 1 3.335702154 5.087451619 -22.08192667 CTL2 1128 1132 1133 1134 -0.18 1134 1132 H10 SLES 1 2.782466017 5.987348091 -21.7285227 HAL2 1131 0 0 0 0.09 1135 1133 H10 SLES 1 2.617317618 4.237801593 -22.12721404 HAL2 1131 0 0 0 0.09 1136 1134 C11 SLES 1 4.456653137 4.749579877 -21.06346186 CTL2 1131 1135 1136 1137 -0.18 1137 1135 H11 SLES 1 5.168676812 5.605123459 -21.01673395 HAL2 1134 0 0 0 0.09 1138 1136 H11 SLES 1 5.018279949 3.860174843 -21.43015768 HAL2 1134 0 0 0 0.09 1139 1137 C12 SLES 1 3.933972032 4.455794799 -19.63340899 CTL3 1134 1138 1139 1140 -0.27 1140 1138 H12 SLES 1 4.376575963 5.171142733 -18.90558962 HAL3 1137 0 0 0 0.09 1141 1139 H12 SLES 1 4.208321465 3.422464595 -19.32631492 HAL3 1137 0 0 0 0.09 1142 1140 H12 SLES 1 2.827052104 4.553811224 -19.59807842 HAL3 1137 0 0 0 0.09
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