| 1 | # ATOMDATA      Id      name    resName chainID x=3     type    neighbors=4     charge | 
|---|
| 2 | # Box   20      0       0       0       20      0       0       0       20 | 
|---|
| 3 | 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 | 
|---|