REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pfv_1_B DATA FIRST_RESID 40 DATA SEQUENCE AADRRTVEKT WKLMDKVVRL CQNPKLQLKN SPPYILDILP DTYQHLRLIL DATA SEQUENCE SKYDDNQKLA QLSENEYFKI YIDSLMKKSK RAIRLFKEGK ERMYEEQSQD DATA SEQUENCE RRNLTKLSLI FSHMLAEIKA IFPNGQFQGD NFRITKADAA EFWRKFFGDK DATA SEQUENCE TIVPWKVFRQ CLHEVHQISS GLEAMALKST IDLTCNDYIS VFEFDIFTRL DATA SEQUENCE FQPWGSILRN WNFLAVTHPG YMAFLTYDEV KARLQKYSTK PGSYIFRLSC DATA SEQUENCE TRLGQWAIGY VTGDGNILQT IPHNKPLFQA LIDGSREGFY LYPDGRSYNP DATA SEQUENCE DLTGLAENLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.581 177.584 -0.005 0.000 1.274 40 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 40 A CB 0.000 19.001 19.000 0.002 0.000 0.831 41 A N 1.904 124.735 122.820 0.019 0.000 3.163 41 A HA 0.518 4.340 4.320 -0.831 0.000 0.283 41 A C 0.022 177.651 177.584 0.076 0.000 1.412 41 A CA 0.571 52.639 52.037 0.051 0.000 1.053 41 A CB -1.291 17.791 19.000 0.137 0.000 1.082 41 A HN 0.644 nan 8.150 nan 0.000 0.639 42 D N -0.541 119.868 120.400 0.015 0.000 2.478 42 D HA 0.457 4.598 4.640 -0.831 0.000 0.274 42 D C 1.549 177.831 176.300 -0.030 0.000 1.234 42 D CA 0.087 54.084 54.000 -0.004 0.000 1.069 42 D CB 0.155 40.945 40.800 -0.016 0.000 1.113 42 D HN 0.073 nan 8.370 nan 0.000 0.571 43 R N -0.068 120.402 120.500 -0.049 0.000 2.096 43 R HA -0.186 3.656 4.340 -0.831 0.000 0.240 43 R C 2.308 178.526 176.300 -0.136 0.000 1.139 43 R CA 2.453 58.498 56.100 -0.092 0.000 0.952 43 R CB -1.699 28.560 30.300 -0.069 0.000 0.854 43 R HN 0.659 nan 8.270 nan 0.000 0.436 44 R N -0.177 120.265 120.500 -0.096 0.000 2.094 44 R HA -0.138 3.703 4.340 -0.831 0.000 0.239 44 R C 2.390 178.616 176.300 -0.122 0.000 1.137 44 R CA 2.411 58.451 56.100 -0.100 0.000 0.943 44 R CB -0.777 29.485 30.300 -0.062 0.000 0.850 44 R HN 0.514 nan 8.270 nan 0.000 0.433 45 T N 0.411 114.904 114.554 -0.102 0.000 2.788 45 T HA -0.089 3.762 4.350 -0.831 0.000 0.268 45 T C 1.813 176.416 174.700 -0.161 0.000 1.044 45 T CA 1.349 63.385 62.100 -0.106 0.000 1.139 45 T CB -0.092 68.728 68.868 -0.079 0.000 0.867 45 T HN 0.063 nan 8.240 nan 0.000 0.454 46 V N 1.237 121.031 119.914 -0.201 0.000 2.453 46 V HA -0.114 3.508 4.120 -0.831 0.000 0.247 46 V C 2.483 178.218 176.094 -0.600 0.000 1.048 46 V CA 1.499 63.608 62.300 -0.319 0.000 1.049 46 V CB -0.480 31.186 31.823 -0.262 0.000 0.672 46 V HN 0.516 nan 8.190 nan 0.000 0.457 47 E N 0.534 120.398 120.200 -0.560 0.000 2.106 47 E HA -0.242 3.609 4.350 -0.831 0.000 0.192 47 E C 2.231 178.658 176.600 -0.288 0.000 0.984 47 E CA 1.420 57.455 56.400 -0.608 0.000 0.806 47 E CB -0.098 29.395 29.700 -0.344 0.000 0.750 47 E HN 0.726 nan 8.360 nan 0.000 0.458 48 K N 0.105 120.396 120.400 -0.180 0.000 2.288 48 K HA -0.008 3.813 4.320 -0.831 0.000 0.201 48 K C 1.891 178.466 176.600 -0.042 0.000 1.048 48 K CA 1.369 57.610 56.287 -0.077 0.000 0.956 48 K CB -0.132 32.330 32.500 -0.063 0.000 0.746 48 K HN -0.112 nan 8.250 nan 0.000 0.461 49 T N 0.759 115.262 114.554 -0.085 0.000 2.788 49 T HA -0.123 3.729 4.350 -0.831 0.000 0.268 49 T C 1.145 175.942 174.700 0.162 0.000 1.044 49 T CA 1.299 63.398 62.100 -0.001 0.000 1.139 49 T CB -0.208 68.639 68.868 -0.035 0.000 0.867 49 T HN 0.373 nan 8.240 nan 0.000 0.454 50 W N 1.919 123.233 121.300 0.023 0.000 2.388 50 W HA 0.116 4.277 4.660 -0.831 0.000 0.294 50 W C 2.227 178.716 176.519 -0.051 0.000 1.212 50 W CA 0.059 57.417 57.345 0.021 0.000 1.271 50 W CB -0.859 28.657 29.460 0.093 0.000 1.126 50 W HN 0.306 nan 8.180 nan 0.000 0.535 51 K N 0.036 120.547 120.400 0.185 0.000 2.026 51 K HA -0.137 3.685 4.320 -0.831 0.000 0.208 51 K C 2.077 178.693 176.600 0.028 0.000 1.048 51 K CA 1.397 57.728 56.287 0.073 0.000 0.929 51 K CB -0.687 31.840 32.500 0.045 0.000 0.713 51 K HN 0.095 nan 8.250 nan 0.000 0.439 52 L N 0.389 121.632 121.223 0.033 0.000 2.017 52 L HA -0.195 3.647 4.340 -0.831 0.000 0.208 52 L C 2.554 179.416 176.870 -0.014 0.000 1.073 52 L CA 1.294 56.140 54.840 0.010 0.000 0.745 52 L CB -0.349 41.722 42.059 0.019 0.000 0.894 52 L HN 0.212 nan 8.230 nan 0.000 0.432 53 M N 0.038 119.634 119.600 -0.007 0.000 2.080 53 M HA -0.243 3.738 4.480 -0.831 0.000 0.260 53 M C 2.437 178.665 176.300 -0.120 0.000 1.068 53 M CA 2.432 57.682 55.300 -0.082 0.000 1.109 53 M CB -1.027 31.547 32.600 -0.043 0.000 1.342 53 M HN 0.507 nan 8.290 nan 0.000 0.405 54 D N 0.048 120.389 120.400 -0.099 0.000 2.117 54 D HA -0.211 3.931 4.640 -0.831 0.000 0.197 54 D C 1.953 178.179 176.300 -0.124 0.000 0.987 54 D CA 1.857 55.773 54.000 -0.140 0.000 0.829 54 D CB -0.584 40.136 40.800 -0.134 0.000 0.961 54 D HN 0.491 nan 8.370 nan 0.000 0.460 55 K N -0.144 120.200 120.400 -0.093 0.000 2.002 55 K HA -0.103 3.719 4.320 -0.831 0.000 0.209 55 K C 2.388 178.904 176.600 -0.139 0.000 1.048 55 K CA 1.496 57.722 56.287 -0.101 0.000 0.930 55 K CB -0.272 32.187 32.500 -0.068 0.000 0.714 55 K HN 0.274 nan 8.250 nan 0.000 0.438 56 V N 0.911 120.752 119.914 -0.121 0.000 2.282 56 V HA -0.287 3.334 4.120 -0.831 0.000 0.249 56 V C 2.395 178.386 176.094 -0.170 0.000 1.057 56 V CA 1.862 64.085 62.300 -0.128 0.000 1.032 56 V CB -0.408 31.359 31.823 -0.093 0.000 0.645 56 V HN 0.195 nan 8.190 nan 0.000 0.447 57 V N -0.105 119.705 119.914 -0.172 0.000 2.233 57 V HA -0.343 3.279 4.120 -0.831 0.000 0.247 57 V C 2.575 178.572 176.094 -0.162 0.000 1.050 57 V CA 2.642 64.837 62.300 -0.173 0.000 1.010 57 V CB -0.796 30.916 31.823 -0.185 0.000 0.637 57 V HN 0.515 nan 8.190 nan 0.000 0.444 58 R N -0.550 119.855 120.500 -0.157 0.000 2.133 58 R HA -0.227 3.614 4.340 -0.831 0.000 0.247 58 R C 2.122 178.321 176.300 -0.169 0.000 1.151 58 R CA 1.988 58.003 56.100 -0.142 0.000 0.971 58 R CB -0.321 29.903 30.300 -0.127 0.000 0.866 58 R HN 0.434 nan 8.270 nan 0.000 0.447 59 L N -0.428 120.646 121.223 -0.247 0.000 2.209 59 L HA 0.014 3.855 4.340 -0.831 0.000 0.207 59 L C 1.481 178.096 176.870 -0.425 0.000 1.094 59 L CA 1.345 55.937 54.840 -0.413 0.000 0.790 59 L CB -0.169 41.522 42.059 -0.615 0.000 0.932 59 L HN 0.258 nan 8.230 nan 0.000 0.447 60 C N -0.283 118.868 119.300 -0.249 0.000 2.576 60 C HA 0.147 4.108 4.460 -0.831 0.000 0.267 60 C C 2.735 177.716 174.990 -0.015 0.000 1.364 60 C CA 0.691 59.679 59.018 -0.050 0.000 1.723 60 C CB -1.450 26.297 27.740 0.010 0.000 1.778 60 C HN 0.705 nan 8.230 nan 0.000 0.572 61 Q N 0.633 120.396 119.800 -0.061 0.000 2.432 61 Q HA 0.030 3.872 4.340 -0.831 0.000 0.205 61 Q C 0.942 176.941 176.000 -0.001 0.000 0.945 61 Q CA 0.571 56.356 55.803 -0.031 0.000 0.924 61 Q CB -0.584 28.119 28.738 -0.058 0.000 1.016 61 Q HN 0.691 nan 8.270 nan 0.000 0.503 62 N N 1.723 120.426 118.700 0.004 0.000 2.418 62 N HA 0.009 4.251 4.740 -0.831 0.000 0.277 62 N C -1.954 173.586 175.510 0.050 0.000 1.317 62 N CA -1.598 51.470 53.050 0.030 0.000 0.922 62 N CB 1.382 39.923 38.487 0.090 0.000 1.194 62 N HN 0.076 nan 8.380 nan 0.000 0.485 63 P HA -0.161 nan 4.420 nan 0.000 0.218 63 P C 1.200 178.498 177.300 -0.003 0.000 1.146 63 P CA 1.908 65.014 63.100 0.011 0.000 0.813 63 P CB 0.080 31.773 31.700 -0.012 0.000 0.778 64 K N 0.051 120.402 120.400 -0.081 0.000 2.218 64 K HA -0.176 3.646 4.320 -0.831 0.000 0.205 64 K C 2.020 178.630 176.600 0.017 0.000 1.046 64 K CA 1.733 57.899 56.287 -0.202 0.000 0.933 64 K CB -1.917 30.160 32.500 -0.705 0.000 0.728 64 K HN 0.167 nan 8.250 nan 0.000 0.454 65 L N -0.637 120.708 121.223 0.204 0.000 2.013 65 L HA -0.146 3.695 4.340 -0.831 0.000 0.212 65 L C 2.038 179.009 176.870 0.168 0.000 1.073 65 L CA 1.886 56.899 54.840 0.289 0.000 0.753 65 L CB -0.813 41.407 42.059 0.269 0.000 0.890 65 L HN 0.773 nan 8.230 nan 0.000 0.432 66 Q N -0.217 119.649 119.800 0.109 0.000 2.447 66 Q HA -0.181 3.661 4.340 -0.831 0.000 0.316 66 Q C -0.608 175.443 176.000 0.086 0.000 1.448 66 Q CA 0.955 56.804 55.803 0.076 0.000 0.804 66 Q CB -2.753 26.022 28.738 0.063 0.000 1.107 66 Q HN 0.290 nan 8.270 nan 0.000 0.373 67 L N 0.012 121.297 121.223 0.103 0.000 2.325 67 L HA 0.799 4.641 4.340 -0.831 0.000 0.278 67 L C 0.233 177.144 176.870 0.070 0.000 1.023 67 L CA -0.611 54.305 54.840 0.127 0.000 0.811 67 L CB 2.114 44.297 42.059 0.206 0.000 1.249 67 L HN 0.497 nan 8.230 nan 0.000 0.431 68 K N 2.705 123.110 120.400 0.009 0.000 2.265 68 K HA 0.296 4.118 4.320 -0.831 0.000 0.267 68 K C -0.394 175.931 176.600 -0.460 0.000 0.994 68 K CA -0.609 55.596 56.287 -0.137 0.000 0.860 68 K CB 0.730 33.193 32.500 -0.062 0.000 1.099 68 K HN 0.543 nan 8.250 nan 0.000 0.448 69 N N 2.564 120.850 118.700 -0.689 0.000 2.454 69 N HA -0.013 4.229 4.740 -0.831 0.000 0.285 69 N C -1.747 173.467 175.510 -0.492 0.000 1.233 69 N CA 0.457 52.858 53.050 -1.083 0.000 1.036 69 N CB 0.114 38.214 38.487 -0.644 0.000 1.423 69 N HN 0.462 nan 8.380 nan 0.000 0.495 70 S N 3.281 118.761 115.700 -0.367 0.000 2.584 70 S HA 0.433 4.404 4.470 -0.831 0.000 0.280 70 S C -2.988 171.605 174.600 -0.012 0.000 1.162 70 S CA -1.107 57.009 58.200 -0.141 0.000 0.951 70 S CB 0.911 64.051 63.200 -0.099 0.000 1.108 70 S HN 0.216 nan 8.310 nan 0.000 0.464 71 P HA 0.256 nan 4.420 nan 0.000 0.267 71 P C -2.642 174.720 177.300 0.103 0.000 1.205 71 P CA -0.863 62.289 63.100 0.086 0.000 0.765 71 P CB -0.153 31.587 31.700 0.066 0.000 0.828 72 P HA 0.181 nan 4.420 nan 0.000 0.293 72 P C -1.476 175.951 177.300 0.212 0.000 1.313 72 P CA -0.258 62.928 63.100 0.144 0.000 0.787 72 P CB 0.496 32.259 31.700 0.104 0.000 0.910 73 Y N 3.961 124.293 120.300 0.053 0.000 2.369 73 Y HA 0.293 4.345 4.550 -0.831 0.000 0.337 73 Y C 1.388 177.314 175.900 0.044 0.000 0.961 73 Y CA -0.843 57.285 58.100 0.045 0.000 1.186 73 Y CB 1.185 39.664 38.460 0.031 0.000 1.139 73 Y HN 0.259 nan 8.280 nan 0.000 0.494 74 I N 5.037 125.604 120.570 -0.005 0.000 2.454 74 I HA -0.276 3.395 4.170 -0.831 0.000 0.254 74 I C 1.335 177.269 176.117 -0.305 0.000 1.156 74 I CA 1.437 62.674 61.300 -0.104 0.000 1.433 74 I CB 0.207 38.204 38.000 -0.006 0.000 1.082 74 I HN 0.766 nan 8.210 nan 0.000 0.432 75 L N -0.133 120.704 121.223 -0.645 0.000 2.376 75 L HA -0.128 3.714 4.340 -0.831 0.000 0.219 75 L C 1.666 178.254 176.870 -0.469 0.000 1.133 75 L CA 0.585 55.064 54.840 -0.602 0.000 0.816 75 L CB -0.529 41.099 42.059 -0.719 0.000 0.933 75 L HN 0.224 nan 8.230 nan 0.000 0.449 76 D N -0.011 120.116 120.400 -0.456 0.000 2.259 76 D HA 0.022 4.164 4.640 -0.831 0.000 0.216 76 D C 2.331 178.581 176.300 -0.084 0.000 0.961 76 D CA 0.857 54.766 54.000 -0.153 0.000 0.878 76 D CB 0.306 41.114 40.800 0.014 0.000 1.009 76 D HN 0.224 nan 8.370 nan 0.000 0.490 77 I N 0.704 121.226 120.570 -0.079 0.000 2.252 77 I HA -0.177 3.495 4.170 -0.831 0.000 0.245 77 I C 2.330 178.414 176.117 -0.054 0.000 1.102 77 I CA 0.664 61.953 61.300 -0.018 0.000 1.385 77 I CB -0.042 37.975 38.000 0.029 0.000 1.064 77 I HN -0.053 nan 8.210 nan 0.000 0.414 78 L N 0.756 121.888 121.223 -0.151 0.000 2.093 78 L HA -0.092 3.750 4.340 -0.831 0.000 0.208 78 L C -0.260 176.555 176.870 -0.093 0.000 1.085 78 L CA 1.235 55.959 54.840 -0.193 0.000 0.755 78 L CB -1.868 40.003 42.059 -0.312 0.000 0.904 78 L HN 0.220 nan 8.230 nan 0.000 0.435 79 P HA -0.110 nan 4.420 nan 0.000 0.218 79 P C 0.715 178.052 177.300 0.062 0.000 1.152 79 P CA 1.224 64.311 63.100 -0.021 0.000 0.826 79 P CB 0.007 31.666 31.700 -0.068 0.000 0.790 80 D N -0.786 119.630 120.400 0.027 0.000 2.218 80 D HA -0.088 4.054 4.640 -0.831 0.000 0.204 80 D C 1.803 178.149 176.300 0.076 0.000 0.976 80 D CA 1.280 55.309 54.000 0.048 0.000 0.853 80 D CB -0.662 40.163 40.800 0.041 0.000 0.939 80 D HN 0.156 nan 8.370 nan 0.000 0.481 81 T N -0.577 114.029 114.554 0.087 0.000 2.851 81 T HA -0.129 3.723 4.350 -0.831 0.000 0.262 81 T C 1.760 176.555 174.700 0.158 0.000 1.043 81 T CA 0.603 62.791 62.100 0.147 0.000 1.140 81 T CB -0.446 68.516 68.868 0.157 0.000 0.872 81 T HN 0.239 nan 8.240 nan 0.000 0.446 82 Y N 1.937 122.204 120.300 -0.056 0.000 2.193 82 Y HA -0.199 3.852 4.550 -0.831 0.000 0.285 82 Y C 2.613 178.366 175.900 -0.246 0.000 1.166 82 Y CA 1.651 59.589 58.100 -0.271 0.000 1.181 82 Y CB -0.276 37.884 38.460 -0.500 0.000 0.976 82 Y HN 0.132 nan 8.280 nan 0.000 0.520 83 Q N -0.995 118.617 119.800 -0.313 0.000 2.123 83 Q HA -0.249 3.593 4.340 -0.831 0.000 0.199 83 Q C 1.902 177.798 176.000 -0.173 0.000 0.966 83 Q CA 1.803 57.390 55.803 -0.360 0.000 0.845 83 Q CB -0.419 28.258 28.738 -0.102 0.000 0.907 83 Q HN 0.734 nan 8.270 nan 0.000 0.439 84 H N 0.002 119.009 119.070 -0.104 0.000 2.495 84 H HA 0.067 4.125 4.556 -0.830 0.000 0.287 84 H C 1.908 177.222 175.328 -0.023 0.000 1.033 84 H CA 0.923 56.950 56.048 -0.035 0.000 1.307 84 H CB 0.112 29.881 29.762 0.012 0.000 1.401 84 H HN 0.176 nan 8.280 nan 0.000 0.555 85 L N -0.511 120.751 121.223 0.066 0.000 2.072 85 L HA -0.118 3.723 4.340 -0.831 0.000 0.205 85 L C 2.571 179.500 176.870 0.097 0.000 1.079 85 L CA 0.788 55.722 54.840 0.157 0.000 0.752 85 L CB -0.223 42.107 42.059 0.451 0.000 0.906 85 L HN 0.253 nan 8.230 nan 0.000 0.436 86 R N -0.129 120.280 120.500 -0.150 0.000 2.094 86 R HA -0.233 3.609 4.340 -0.831 0.000 0.239 86 R C 2.158 178.401 176.300 -0.094 0.000 1.137 86 R CA 1.506 57.496 56.100 -0.183 0.000 0.943 86 R CB -0.995 29.017 30.300 -0.481 0.000 0.850 86 R HN 0.225 nan 8.270 nan 0.000 0.433 87 L N 1.251 122.381 121.223 -0.155 0.000 2.131 87 L HA -0.119 3.722 4.340 -0.831 0.000 0.210 87 L C 2.101 178.908 176.870 -0.105 0.000 1.092 87 L CA 1.474 56.222 54.840 -0.153 0.000 0.759 87 L CB -0.350 41.550 42.059 -0.266 0.000 0.903 87 L HN 0.119 nan 8.230 nan 0.000 0.435 88 I N -1.525 118.971 120.570 -0.124 0.000 2.193 88 I HA -0.266 3.406 4.170 -0.831 0.000 0.240 88 I C 2.750 178.883 176.117 0.026 0.000 1.084 88 I CA 1.262 62.523 61.300 -0.065 0.000 1.365 88 I CB -0.722 37.132 38.000 -0.244 0.000 1.064 88 I HN 0.298 nan 8.210 nan 0.000 0.410 89 L N 0.425 121.658 121.223 0.016 0.000 2.042 89 L HA -0.207 3.634 4.340 -0.831 0.000 0.210 89 L C 2.788 179.714 176.870 0.094 0.000 1.076 89 L CA 2.717 57.590 54.840 0.054 0.000 0.749 89 L CB -2.007 40.113 42.059 0.102 0.000 0.893 89 L HN 0.542 nan 8.230 nan 0.000 0.432 90 S N -0.503 115.239 115.700 0.070 0.000 2.402 90 S HA -0.095 3.876 4.470 -0.831 0.000 0.229 90 S C 2.288 176.921 174.600 0.056 0.000 1.021 90 S CA 1.797 60.028 58.200 0.051 0.000 0.974 90 S CB -0.682 62.529 63.200 0.018 0.000 0.800 90 S HN 1.007 nan 8.310 nan 0.000 0.484 91 K N 0.231 120.687 120.400 0.094 0.000 2.366 91 K HA 0.195 4.017 4.320 -0.831 0.000 0.198 91 K C 0.605 177.203 176.600 -0.002 0.000 1.044 91 K CA 0.639 56.966 56.287 0.066 0.000 0.973 91 K CB -1.012 31.558 32.500 0.118 0.000 0.767 91 K HN 0.784 nan 8.250 nan 0.000 0.475 92 Y N 1.710 121.998 120.300 -0.019 0.000 2.723 92 Y HA 0.156 4.208 4.550 -0.831 0.000 0.374 92 Y C 0.643 176.531 175.900 -0.021 0.000 1.062 92 Y CA -1.028 57.057 58.100 -0.024 0.000 1.321 92 Y CB 0.514 38.943 38.460 -0.052 0.000 1.405 92 Y HN 0.456 nan 8.280 nan 0.000 0.583 93 D N -2.283 118.141 120.400 0.041 0.000 2.269 93 D HA -0.078 4.063 4.640 -0.831 0.000 0.208 93 D C 0.133 176.446 176.300 0.022 0.000 0.963 93 D CA 0.683 54.700 54.000 0.029 0.000 0.864 93 D CB 0.116 40.919 40.800 0.005 0.000 0.936 93 D HN 0.226 nan 8.370 nan 0.000 0.505 94 D N -1.213 119.194 120.400 0.011 0.000 2.414 94 D HA 0.352 4.493 4.640 -0.831 0.000 0.251 94 D C 1.686 178.002 176.300 0.028 0.000 1.252 94 D CA 0.535 54.541 54.000 0.011 0.000 0.999 94 D CB 0.171 40.968 40.800 -0.006 0.000 1.093 94 D HN 0.144 nan 8.370 nan 0.000 0.515 95 N N -0.669 118.043 118.700 0.020 0.000 2.251 95 N HA -0.069 4.172 4.740 -0.831 0.000 0.181 95 N C 1.796 177.322 175.510 0.028 0.000 1.019 95 N CA 1.802 54.865 53.050 0.022 0.000 0.862 95 N CB -1.274 37.221 38.487 0.014 0.000 0.992 95 N HN 0.450 nan 8.380 nan 0.000 0.429 96 Q N 0.668 120.483 119.800 0.025 0.000 2.119 96 Q HA -0.055 3.787 4.340 -0.831 0.000 0.201 96 Q C 2.222 178.256 176.000 0.056 0.000 0.972 96 Q CA 1.743 57.564 55.803 0.030 0.000 0.847 96 Q CB -0.680 28.069 28.738 0.019 0.000 0.903 96 Q HN 0.828 nan 8.270 nan 0.000 0.433 97 K N -0.067 120.374 120.400 0.068 0.000 1.987 97 K HA -0.086 3.736 4.320 -0.831 0.000 0.216 97 K C 2.586 179.330 176.600 0.240 0.000 1.051 97 K CA 2.162 58.546 56.287 0.162 0.000 0.942 97 K CB -1.061 31.480 32.500 0.069 0.000 0.722 97 K HN 0.489 nan 8.250 nan 0.000 0.444 98 L N 1.080 122.392 121.223 0.147 0.000 2.013 98 L HA -0.112 3.730 4.340 -0.831 0.000 0.212 98 L C 2.665 179.542 176.870 0.012 0.000 1.073 98 L CA 2.612 57.489 54.840 0.061 0.000 0.753 98 L CB -2.129 39.951 42.059 0.036 0.000 0.890 98 L HN 0.423 nan 8.230 nan 0.000 0.432 99 A N -1.113 121.723 122.820 0.025 0.000 1.883 99 A HA -0.143 3.678 4.320 -0.831 0.000 0.217 99 A C 2.553 180.142 177.584 0.008 0.000 1.186 99 A CA 3.226 55.270 52.037 0.012 0.000 0.624 99 A CB -1.079 17.931 19.000 0.017 0.000 0.822 99 A HN 1.228 nan 8.150 nan 0.000 0.444 100 Q N -0.793 119.025 119.800 0.030 0.000 2.084 100 Q HA -0.065 3.777 4.340 -0.831 0.000 0.202 100 Q C 2.201 178.180 176.000 -0.035 0.000 0.978 100 Q CA 1.855 57.673 55.803 0.025 0.000 0.844 100 Q CB -1.065 27.721 28.738 0.079 0.000 0.898 100 Q HN 0.743 nan 8.270 nan 0.000 0.426 101 L N 1.188 122.353 121.223 -0.096 0.000 2.046 101 L HA -0.142 3.699 4.340 -0.831 0.000 0.208 101 L C 2.780 179.555 176.870 -0.157 0.000 1.077 101 L CA 2.770 57.424 54.840 -0.310 0.000 0.747 101 L CB -0.617 41.081 42.059 -0.601 0.000 0.896 101 L HN 0.587 nan 8.230 nan 0.000 0.432 102 S N -0.749 114.910 115.700 -0.068 0.000 2.419 102 S HA -0.139 3.833 4.470 -0.831 0.000 0.233 102 S C 1.848 176.459 174.600 0.019 0.000 1.016 102 S CA 1.200 59.405 58.200 0.009 0.000 0.974 102 S CB -0.798 62.404 63.200 0.002 0.000 0.786 102 S HN 0.603 nan 8.310 nan 0.000 0.492 103 E N 1.395 121.592 120.200 -0.004 0.000 2.479 103 E HA 0.206 4.058 4.350 -0.831 0.000 0.193 103 E C 0.649 177.242 176.600 -0.012 0.000 1.049 103 E CA -0.085 56.315 56.400 -0.001 0.000 0.870 103 E CB -0.657 29.041 29.700 -0.002 0.000 0.944 103 E HN 0.731 nan 8.360 nan 0.000 0.492 104 N N 0.970 119.652 118.700 -0.030 0.000 2.416 104 N HA -0.033 4.208 4.740 -0.831 0.000 0.265 104 N C 0.467 175.993 175.510 0.026 0.000 1.195 104 N CA 0.107 53.115 53.050 -0.070 0.000 0.943 104 N CB 0.625 39.012 38.487 -0.166 0.000 1.115 104 N HN 0.407 nan 8.380 nan 0.000 0.481 105 E N 2.861 123.070 120.200 0.016 0.000 2.085 105 E HA -0.268 3.584 4.350 -0.831 0.000 0.194 105 E C 1.112 177.749 176.600 0.062 0.000 0.994 105 E CA 1.378 57.802 56.400 0.039 0.000 0.801 105 E CB -0.148 29.582 29.700 0.050 0.000 0.743 105 E HN 0.731 nan 8.360 nan 0.000 0.453 106 Y N 0.453 120.784 120.300 0.053 0.000 2.181 106 Y HA -0.263 3.789 4.550 -0.831 0.000 0.288 106 Y C 2.013 178.025 175.900 0.187 0.000 1.146 106 Y CA 1.434 59.609 58.100 0.125 0.000 1.164 106 Y CB -0.379 38.235 38.460 0.256 0.000 0.982 106 Y HN 0.000 nan 8.280 nan 0.000 0.515 107 F N 1.041 120.984 119.950 -0.012 0.000 2.171 107 F HA -0.130 3.898 4.527 -0.830 0.000 0.300 107 F C 2.134 177.849 175.800 -0.142 0.000 1.090 107 F CA 1.838 59.768 58.000 -0.118 0.000 1.293 107 F CB -0.295 38.676 39.000 -0.048 0.000 1.013 107 F HN -0.036 nan 8.300 nan 0.000 0.486 108 K N 0.184 120.564 120.400 -0.033 0.000 2.026 108 K HA -0.154 3.668 4.320 -0.831 0.000 0.208 108 K C 2.014 178.494 176.600 -0.201 0.000 1.048 108 K CA 2.049 58.275 56.287 -0.103 0.000 0.929 108 K CB -0.368 32.109 32.500 -0.038 0.000 0.713 108 K HN 0.266 nan 8.250 nan 0.000 0.439 109 I N -0.095 120.324 120.570 -0.251 0.000 2.179 109 I HA -0.313 3.359 4.170 -0.831 0.000 0.242 109 I C 2.282 178.209 176.117 -0.318 0.000 1.088 109 I CA 1.292 62.400 61.300 -0.321 0.000 1.357 109 I CB -0.291 37.403 38.000 -0.511 0.000 1.051 109 I HN 0.158 nan 8.210 nan 0.000 0.409 110 Y N 1.315 121.270 120.300 -0.576 0.000 2.097 110 Y HA -0.275 3.777 4.550 -0.831 0.000 0.282 110 Y C 2.463 178.113 175.900 -0.417 0.000 1.152 110 Y CA 1.727 59.496 58.100 -0.552 0.000 1.136 110 Y CB -0.021 37.980 38.460 -0.766 0.000 0.975 110 Y HN -0.024 nan 8.280 nan 0.000 0.498 111 I N 0.407 120.750 120.570 -0.378 0.000 2.226 111 I HA -0.271 3.401 4.170 -0.831 0.000 0.245 111 I C 2.073 178.029 176.117 -0.268 0.000 1.100 111 I CA 1.892 62.978 61.300 -0.357 0.000 1.374 111 I CB -1.333 36.412 38.000 -0.426 0.000 1.057 111 I HN 0.339 nan 8.210 nan 0.000 0.413 112 D N 0.895 121.158 120.400 -0.228 0.000 2.092 112 D HA -0.164 3.978 4.640 -0.831 0.000 0.193 112 D C 2.299 178.506 176.300 -0.155 0.000 0.994 112 D CA 1.810 55.718 54.000 -0.153 0.000 0.828 112 D CB 0.179 40.914 40.800 -0.108 0.000 0.963 112 D HN 0.104 nan 8.370 nan 0.000 0.450 113 S N -0.454 115.124 115.700 -0.203 0.000 2.374 113 S HA -0.187 3.784 4.470 -0.831 0.000 0.227 113 S C 1.766 176.252 174.600 -0.190 0.000 1.037 113 S CA 0.942 59.030 58.200 -0.187 0.000 1.024 113 S CB -0.431 62.630 63.200 -0.232 0.000 0.861 113 S HN 0.303 nan 8.310 nan 0.000 0.456 114 L N 1.110 122.170 121.223 -0.272 0.000 2.109 114 L HA 0.124 3.965 4.340 -0.831 0.000 0.207 114 L C 2.187 179.042 176.870 -0.026 0.000 1.086 114 L CA 1.556 56.299 54.840 -0.161 0.000 0.760 114 L CB -0.561 41.300 42.059 -0.330 0.000 0.910 114 L HN 0.326 nan 8.230 nan 0.000 0.437 115 M N -0.831 118.726 119.600 -0.072 0.000 2.067 115 M HA -0.247 3.735 4.480 -0.831 0.000 0.260 115 M C 2.383 178.676 176.300 -0.013 0.000 1.069 115 M CA 1.942 57.222 55.300 -0.033 0.000 1.117 115 M CB -0.279 32.286 32.600 -0.058 0.000 1.334 115 M HN 0.209 nan 8.290 nan 0.000 0.407 116 K N 0.211 120.588 120.400 -0.038 0.000 2.020 116 K HA -0.266 3.556 4.320 -0.831 0.000 0.212 116 K C 1.839 178.430 176.600 -0.015 0.000 1.050 116 K CA 2.074 58.342 56.287 -0.032 0.000 0.929 116 K CB -0.053 32.417 32.500 -0.050 0.000 0.714 116 K HN 0.172 nan 8.250 nan 0.000 0.443 117 K N 0.264 120.652 120.400 -0.021 0.000 2.148 117 K HA 0.010 3.832 4.320 -0.831 0.000 0.204 117 K C 2.069 178.788 176.600 0.197 0.000 1.050 117 K CA 1.301 57.577 56.287 -0.019 0.000 0.942 117 K CB -0.053 32.307 32.500 -0.232 0.000 0.724 117 K HN 0.077 nan 8.250 nan 0.000 0.446 118 S N 0.538 116.382 115.700 0.240 0.000 2.371 118 S HA -0.060 3.911 4.470 -0.831 0.000 0.224 118 S C 1.636 176.307 174.600 0.118 0.000 1.029 118 S CA 1.010 59.336 58.200 0.210 0.000 0.978 118 S CB -0.076 63.189 63.200 0.109 0.000 0.833 118 S HN 0.246 nan 8.310 nan 0.000 0.466 119 K N 1.163 121.605 120.400 0.069 0.000 2.063 119 K HA -0.145 3.677 4.320 -0.831 0.000 0.208 119 K C 2.810 179.438 176.600 0.048 0.000 1.048 119 K CA 1.501 57.814 56.287 0.043 0.000 0.928 119 K CB -0.320 32.191 32.500 0.017 0.000 0.713 119 K HN 0.364 nan 8.250 nan 0.000 0.442 120 R N 0.986 121.511 120.500 0.042 0.000 2.073 120 R HA -0.017 3.824 4.340 -0.831 0.000 0.234 120 R C 2.313 178.642 176.300 0.048 0.000 1.134 120 R CA 1.697 57.809 56.100 0.020 0.000 0.952 120 R CB -1.496 28.792 30.300 -0.020 0.000 0.850 120 R HN 0.368 nan 8.270 nan 0.000 0.433 121 A N 1.006 123.893 122.820 0.111 0.000 1.908 121 A HA -0.029 3.793 4.320 -0.831 0.000 0.218 121 A C 2.475 180.200 177.584 0.235 0.000 1.181 121 A CA 1.586 53.727 52.037 0.174 0.000 0.627 121 A CB -0.401 18.764 19.000 0.276 0.000 0.818 121 A HN 0.536 nan 8.150 nan 0.000 0.445 122 I N -0.958 119.722 120.570 0.184 0.000 2.163 122 I HA -0.298 3.374 4.170 -0.831 0.000 0.243 122 I C 2.773 178.977 176.117 0.146 0.000 1.085 122 I CA 1.546 62.947 61.300 0.169 0.000 1.347 122 I CB -0.382 37.666 38.000 0.080 0.000 1.044 122 I HN 0.288 nan 8.210 nan 0.000 0.408 123 R N 0.147 120.695 120.500 0.080 0.000 2.105 123 R HA -0.202 3.640 4.340 -0.831 0.000 0.239 123 R C 2.276 178.589 176.300 0.022 0.000 1.135 123 R CA 1.331 57.456 56.100 0.041 0.000 0.967 123 R CB -0.442 29.866 30.300 0.013 0.000 0.861 123 R HN 0.265 nan 8.270 nan 0.000 0.442 124 L N -0.464 120.761 121.223 0.002 0.000 2.156 124 L HA -0.075 3.767 4.340 -0.831 0.000 0.208 124 L C 1.692 178.461 176.870 -0.168 0.000 1.095 124 L CA 1.518 56.296 54.840 -0.103 0.000 0.770 124 L CB -0.188 41.772 42.059 -0.164 0.000 0.914 124 L HN -0.003 nan 8.230 nan 0.000 0.439 125 F N -0.325 119.599 119.950 -0.043 0.000 2.259 125 F HA -0.114 3.915 4.527 -0.830 0.000 0.298 125 F C 2.292 178.061 175.800 -0.052 0.000 1.088 125 F CA 1.158 59.122 58.000 -0.059 0.000 1.358 125 F CB -0.276 38.700 39.000 -0.041 0.000 1.040 125 F HN -0.028 nan 8.300 nan 0.000 0.505 126 K N 0.022 120.503 120.400 0.134 0.000 2.025 126 K HA -0.149 3.672 4.320 -0.831 0.000 0.207 126 K C 1.900 178.513 176.600 0.021 0.000 1.049 126 K CA 1.607 57.934 56.287 0.067 0.000 0.933 126 K CB -0.192 32.339 32.500 0.051 0.000 0.714 126 K HN 0.186 nan 8.250 nan 0.000 0.438 127 E N -0.334 119.863 120.200 -0.005 0.000 2.112 127 E HA -0.073 3.778 4.350 -0.831 0.000 0.190 127 E C 2.022 178.591 176.600 -0.051 0.000 0.979 127 E CA 1.022 57.405 56.400 -0.028 0.000 0.814 127 E CB 0.016 29.694 29.700 -0.038 0.000 0.762 127 E HN 0.422 nan 8.360 nan 0.000 0.460 128 G N 0.310 109.057 108.800 -0.088 0.000 2.395 128 G HA2 -0.168 3.293 3.960 -0.831 0.000 0.214 128 G HA3 -0.168 3.293 3.960 -0.831 0.000 0.214 128 G C 0.597 175.429 174.900 -0.112 0.000 1.177 128 G CA 0.805 45.827 45.100 -0.131 0.000 0.794 128 G HN 0.092 nan 8.290 nan 0.000 0.532 129 K N -0.995 119.352 120.400 -0.089 0.000 2.844 129 K HA -0.316 3.506 4.320 -0.831 0.000 0.177 129 K C 1.832 178.331 176.600 -0.169 0.000 0.804 129 K CA 2.182 58.434 56.287 -0.058 0.000 0.458 129 K CB -1.104 31.396 32.500 -0.001 0.000 0.759 129 K HN 0.305 nan 8.250 nan 0.000 0.761 130 E N 0.941 121.101 120.200 -0.068 0.000 2.216 130 E HA -0.014 3.838 4.350 -0.831 0.000 0.192 130 E C 1.831 178.370 176.600 -0.102 0.000 0.988 130 E CA 0.992 57.389 56.400 -0.005 0.000 0.834 130 E CB -0.046 29.711 29.700 0.095 0.000 0.772 130 E HN 0.253 nan 8.360 nan 0.000 0.479 131 R N 0.057 120.484 120.500 -0.122 0.000 2.241 131 R HA -0.021 3.821 4.340 -0.831 0.000 0.224 131 R C 1.359 177.538 176.300 -0.201 0.000 1.101 131 R CA 0.783 56.811 56.100 -0.120 0.000 0.995 131 R CB -0.067 30.171 30.300 -0.105 0.000 0.870 131 R HN 0.200 nan 8.270 nan 0.000 0.463 132 M N -0.710 118.663 119.600 -0.378 0.000 2.619 132 M HA -0.027 3.955 4.480 -0.831 0.000 0.251 132 M C 0.726 176.796 176.300 -0.384 0.000 1.106 132 M CA 1.212 56.239 55.300 -0.455 0.000 1.086 132 M CB -0.088 32.165 32.600 -0.579 0.000 1.465 132 M HN 0.110 nan 8.290 nan 0.000 0.506 133 Y N 0.193 120.511 120.300 0.030 0.000 2.503 133 Y HA 0.213 4.265 4.550 -0.831 0.000 0.277 133 Y C 0.830 176.742 175.900 0.020 0.000 1.102 133 Y CA -0.776 57.347 58.100 0.039 0.000 1.261 133 Y CB -0.451 38.035 38.460 0.044 0.000 1.096 133 Y HN 0.196 nan 8.280 nan 0.000 0.546 134 E N 2.140 122.399 120.200 0.097 0.000 2.491 134 E HA -0.113 3.739 4.350 -0.831 0.000 0.250 134 E C 0.868 177.485 176.600 0.028 0.000 1.061 134 E CA 0.080 56.510 56.400 0.051 0.000 0.942 134 E CB 0.626 30.335 29.700 0.015 0.000 0.957 134 E HN 0.358 nan 8.360 nan 0.000 0.480 135 E N 3.629 123.853 120.200 0.040 0.000 2.147 135 E HA -0.302 3.549 4.350 -0.831 0.000 0.199 135 E C 1.930 178.534 176.600 0.007 0.000 1.005 135 E CA 2.439 58.856 56.400 0.028 0.000 0.810 135 E CB 0.102 29.820 29.700 0.029 0.000 0.736 135 E HN 0.592 nan 8.360 nan 0.000 0.460 136 Q N 0.205 120.006 119.800 0.001 0.000 2.280 136 Q HA 0.252 4.093 4.340 -0.831 0.000 0.201 136 Q C 0.917 176.905 176.000 -0.019 0.000 0.890 136 Q CA 0.484 56.282 55.803 -0.009 0.000 0.947 136 Q CB -0.257 28.476 28.738 -0.008 0.000 1.081 136 Q HN 0.418 nan 8.270 nan 0.000 0.502 137 S N -0.845 114.839 115.700 -0.027 0.000 2.593 137 S HA 0.215 4.187 4.470 -0.831 0.000 0.269 137 S C 0.981 175.549 174.600 -0.053 0.000 1.334 137 S CA 0.152 58.327 58.200 -0.043 0.000 1.015 137 S CB 1.289 64.454 63.200 -0.059 0.000 0.912 137 S HN 0.389 nan 8.310 nan 0.000 0.541 138 Q N 0.664 120.430 119.800 -0.057 0.000 2.230 138 Q HA -0.097 3.745 4.340 -0.831 0.000 0.202 138 Q C 1.280 177.229 176.000 -0.086 0.000 0.963 138 Q CA 1.928 57.695 55.803 -0.061 0.000 0.866 138 Q CB -0.494 28.213 28.738 -0.053 0.000 0.931 138 Q HN 0.836 nan 8.270 nan 0.000 0.452 139 D N -0.560 119.774 120.400 -0.108 0.000 2.144 139 D HA -0.158 3.984 4.640 -0.831 0.000 0.199 139 D C 1.736 177.927 176.300 -0.183 0.000 0.984 139 D CA 0.986 54.892 54.000 -0.157 0.000 0.834 139 D CB 0.087 40.775 40.800 -0.188 0.000 0.955 139 D HN 0.106 nan 8.370 nan 0.000 0.465 140 R N 1.296 121.706 120.500 -0.150 0.000 2.062 140 R HA -0.064 3.777 4.340 -0.831 0.000 0.229 140 R C 2.125 178.377 176.300 -0.080 0.000 1.128 140 R CA 1.073 57.097 56.100 -0.127 0.000 0.960 140 R CB -0.467 29.782 30.300 -0.084 0.000 0.855 140 R HN -0.064 nan 8.270 nan 0.000 0.432 141 R N 0.939 121.402 120.500 -0.062 0.000 2.103 141 R HA -0.093 3.748 4.340 -0.831 0.000 0.242 141 R C 1.506 177.771 176.300 -0.059 0.000 1.142 141 R CA 2.139 58.213 56.100 -0.044 0.000 0.960 141 R CB -0.949 29.328 30.300 -0.037 0.000 0.858 141 R HN 0.283 nan 8.270 nan 0.000 0.439 142 N N 0.219 118.867 118.700 -0.087 0.000 2.149 142 N HA -0.164 4.077 4.740 -0.831 0.000 0.188 142 N C 1.515 176.966 175.510 -0.099 0.000 1.019 142 N CA 1.400 54.387 53.050 -0.105 0.000 0.857 142 N CB -0.326 38.088 38.487 -0.121 0.000 0.997 142 N HN 0.254 nan 8.380 nan 0.000 0.426 143 L N 0.712 121.876 121.223 -0.098 0.000 2.072 143 L HA -0.053 3.788 4.340 -0.831 0.000 0.205 143 L C 2.009 178.884 176.870 0.007 0.000 1.079 143 L CA 1.420 56.227 54.840 -0.054 0.000 0.752 143 L CB -0.891 41.114 42.059 -0.090 0.000 0.906 143 L HN 0.060 nan 8.230 nan 0.000 0.436 144 T N -0.452 114.105 114.554 0.004 0.000 2.635 144 T HA -0.286 3.566 4.350 -0.831 0.000 0.267 144 T C 1.857 176.569 174.700 0.020 0.000 1.040 144 T CA 1.909 64.030 62.100 0.035 0.000 1.156 144 T CB -0.240 68.650 68.868 0.037 0.000 0.863 144 T HN 0.194 nan 8.240 nan 0.000 0.430 145 K N 1.139 121.522 120.400 -0.027 0.000 2.044 145 K HA -0.046 3.775 4.320 -0.831 0.000 0.210 145 K C 2.115 178.634 176.600 -0.135 0.000 1.049 145 K CA 1.469 57.701 56.287 -0.091 0.000 0.927 145 K CB -0.809 31.585 32.500 -0.177 0.000 0.713 145 K HN 0.314 nan 8.250 nan 0.000 0.443 146 L N 0.290 121.439 121.223 -0.123 0.000 2.012 146 L HA -0.214 3.628 4.340 -0.831 0.000 0.210 146 L C 2.390 179.231 176.870 -0.050 0.000 1.073 146 L CA 1.672 56.411 54.840 -0.168 0.000 0.748 146 L CB -0.555 41.476 42.059 -0.047 0.000 0.891 146 L HN 0.235 nan 8.230 nan 0.000 0.431 147 S N 0.060 115.835 115.700 0.126 0.000 2.374 147 S HA -0.203 3.769 4.470 -0.831 0.000 0.227 147 S C 1.962 176.614 174.600 0.086 0.000 1.037 147 S CA 1.312 59.635 58.200 0.205 0.000 1.024 147 S CB -0.355 62.940 63.200 0.158 0.000 0.861 147 S HN 0.283 nan 8.310 nan 0.000 0.456 148 L N 1.012 122.235 121.223 0.001 0.000 2.017 148 L HA -0.118 3.723 4.340 -0.831 0.000 0.208 148 L C 2.234 178.923 176.870 -0.301 0.000 1.073 148 L CA 1.274 56.042 54.840 -0.121 0.000 0.745 148 L CB -0.510 41.584 42.059 0.058 0.000 0.894 148 L HN 0.321 nan 8.230 nan 0.000 0.432 149 I N -1.009 119.461 120.570 -0.167 0.000 2.194 149 I HA -0.358 3.314 4.170 -0.831 0.000 0.246 149 I C 2.363 178.383 176.117 -0.161 0.000 1.093 149 I CA 1.587 62.788 61.300 -0.165 0.000 1.355 149 I CB -0.404 37.401 38.000 -0.324 0.000 1.046 149 I HN 0.136 nan 8.210 nan 0.000 0.413 150 F N 0.391 120.329 119.950 -0.021 0.000 2.186 150 F HA -0.184 3.846 4.527 -0.830 0.000 0.299 150 F C 2.943 178.766 175.800 0.038 0.000 1.090 150 F CA 1.521 59.528 58.000 0.012 0.000 1.307 150 F CB -0.948 38.055 39.000 0.005 0.000 1.019 150 F HN -0.016 nan 8.300 nan 0.000 0.489 151 S N -0.975 114.820 115.700 0.158 0.000 2.382 151 S HA -0.198 3.773 4.470 -0.831 0.000 0.228 151 S C 2.122 176.837 174.600 0.191 0.000 1.027 151 S CA 1.369 59.639 58.200 0.116 0.000 0.991 151 S CB -0.368 62.852 63.200 0.033 0.000 0.823 151 S HN 0.366 nan 8.310 nan 0.000 0.469 152 H N 0.709 119.910 119.070 0.218 0.000 2.395 152 H HA 0.120 4.177 4.556 -0.831 0.000 0.299 152 H C 2.170 177.663 175.328 0.274 0.000 1.070 152 H CA 1.358 57.560 56.048 0.257 0.000 1.356 152 H CB -0.645 29.265 29.762 0.247 0.000 1.401 152 H HN 0.450 nan 8.280 nan 0.000 0.524 153 M N -0.050 119.760 119.600 0.351 0.000 2.117 153 M HA -0.134 3.847 4.480 -0.831 0.000 0.262 153 M C 2.409 178.925 176.300 0.360 0.000 1.065 153 M CA 1.025 56.537 55.300 0.353 0.000 1.114 153 M CB -0.084 32.669 32.600 0.254 0.000 1.361 153 M HN 0.159 nan 8.290 nan 0.000 0.408 154 L N 0.583 121.977 121.223 0.285 0.000 1.989 154 L HA -0.168 3.673 4.340 -0.831 0.000 0.211 154 L C 2.446 179.359 176.870 0.072 0.000 1.071 154 L CA 2.418 57.372 54.840 0.189 0.000 0.749 154 L CB -1.126 41.026 42.059 0.156 0.000 0.890 154 L HN 0.287 nan 8.230 nan 0.000 0.431 155 A N -0.480 122.405 122.820 0.109 0.000 1.972 155 A HA -0.252 3.570 4.320 -0.831 0.000 0.219 155 A C 2.225 179.658 177.584 -0.251 0.000 1.169 155 A CA 1.581 53.645 52.037 0.045 0.000 0.635 155 A CB -0.576 18.572 19.000 0.247 0.000 0.810 155 A HN 0.662 nan 8.150 nan 0.000 0.446 156 E N -0.548 119.476 120.200 -0.295 0.000 2.077 156 E HA -0.199 3.652 4.350 -0.831 0.000 0.193 156 E C 1.799 178.184 176.600 -0.359 0.000 0.989 156 E CA 1.380 57.316 56.400 -0.772 0.000 0.800 156 E CB -0.196 29.424 29.700 -0.132 0.000 0.746 156 E HN 0.503 nan 8.360 nan 0.000 0.452 157 I N 1.354 121.888 120.570 -0.060 0.000 2.315 157 I HA -0.220 3.452 4.170 -0.831 0.000 0.248 157 I C 1.834 177.937 176.117 -0.024 0.000 1.117 157 I CA 1.474 62.775 61.300 0.002 0.000 1.404 157 I CB 0.009 37.905 38.000 -0.174 0.000 1.071 157 I HN -0.020 nan 8.210 nan 0.000 0.419 158 K N 0.139 120.401 120.400 -0.229 0.000 2.288 158 K HA 0.021 3.843 4.320 -0.831 0.000 0.201 158 K C 1.966 178.527 176.600 -0.064 0.000 1.048 158 K CA 1.003 57.141 56.287 -0.249 0.000 0.956 158 K CB -0.161 32.155 32.500 -0.307 0.000 0.746 158 K HN 0.417 nan 8.250 nan 0.000 0.461 159 A N 0.759 123.497 122.820 -0.137 0.000 1.984 159 A HA 0.010 3.831 4.320 -0.831 0.000 0.214 159 A C 1.837 179.418 177.584 -0.006 0.000 1.173 159 A CA 0.692 52.694 52.037 -0.059 0.000 0.673 159 A CB 0.061 18.986 19.000 -0.123 0.000 0.830 159 A HN 0.054 nan 8.150 nan 0.000 0.453 160 I N -2.226 118.306 120.570 -0.065 0.000 3.265 160 I HA 0.156 3.828 4.170 -0.831 0.000 0.282 160 I C -0.061 175.981 176.117 -0.126 0.000 1.207 160 I CA 0.869 62.086 61.300 -0.139 0.000 1.449 160 I CB -0.522 37.286 38.000 -0.319 0.000 1.121 160 I HN 0.205 nan 8.210 nan 0.000 0.442 161 F N 3.426 123.420 119.950 0.074 0.000 2.530 161 F HA 0.360 4.389 4.527 -0.831 0.000 0.318 161 F C -2.203 173.731 175.800 0.224 0.000 1.356 161 F CA -2.474 55.633 58.000 0.178 0.000 1.135 161 F CB 0.290 39.443 39.000 0.255 0.000 1.315 161 F HN -0.136 nan 8.300 nan 0.000 0.549 162 P HA 0.017 nan 4.420 nan 0.000 0.267 162 P C 0.043 177.450 177.300 0.177 0.000 1.205 162 P CA 0.477 63.684 63.100 0.178 0.000 0.765 162 P CB 0.611 32.343 31.700 0.053 0.000 0.828 163 N N 2.303 121.126 118.700 0.204 0.000 2.753 163 N HA -0.237 4.005 4.740 -0.831 0.000 0.251 163 N C 1.041 176.571 175.510 0.032 0.000 1.097 163 N CA 1.736 54.846 53.050 0.101 0.000 0.786 163 N CB -1.869 36.656 38.487 0.062 0.000 1.137 163 N HN 0.853 nan 8.380 nan 0.000 0.566 164 G N -2.319 106.496 108.800 0.024 0.000 2.195 164 G HA2 -0.234 3.228 3.960 -0.831 0.000 0.246 164 G HA3 -0.234 3.228 3.960 -0.831 0.000 0.246 164 G C 0.024 175.169 174.900 0.408 0.000 0.984 164 G CA 1.232 46.365 45.100 0.055 0.000 0.633 164 G HN 1.107 nan 8.290 nan 0.000 0.525 165 Q N -0.132 119.859 119.800 0.318 0.000 2.340 165 Q HA 0.718 4.559 4.340 -0.831 0.000 0.259 165 Q C -0.041 176.013 176.000 0.091 0.000 0.964 165 Q CA -0.640 55.338 55.803 0.292 0.000 0.900 165 Q CB 0.789 29.588 28.738 0.103 0.000 1.228 165 Q HN 1.364 nan 8.270 nan 0.000 0.449 166 F N 2.563 122.342 119.950 -0.285 0.000 2.612 166 F HA 0.123 4.151 4.527 -0.831 0.000 0.389 166 F C 0.642 176.218 175.800 -0.373 0.000 1.055 166 F CA 1.003 58.437 58.000 -0.943 0.000 1.232 166 F CB 0.972 39.453 39.000 -0.864 0.000 1.044 166 F HN 0.598 nan 8.300 nan 0.000 0.560 167 Q N 5.019 124.160 119.800 -1.097 0.000 2.038 167 Q HA 0.180 4.021 4.340 -0.831 0.000 0.240 167 Q C 1.449 176.914 176.000 -0.891 0.000 0.831 167 Q CA 0.476 55.796 55.803 -0.804 0.000 1.068 167 Q CB 0.759 29.279 28.738 -0.363 0.000 1.241 167 Q HN 0.978 nan 8.270 nan 0.000 0.435 168 G N 2.052 109.841 108.800 -1.686 0.000 2.421 168 G HA2 -0.256 3.206 3.960 -0.831 0.000 0.216 168 G HA3 -0.256 3.206 3.960 -0.831 0.000 0.216 168 G C 1.048 175.790 174.900 -0.263 0.000 1.171 168 G CA 1.234 45.881 45.100 -0.755 0.000 0.775 168 G HN 0.421 nan 8.290 nan 0.000 0.543 169 D N 0.795 121.070 120.400 -0.209 0.000 2.309 169 D HA -0.082 4.059 4.640 -0.831 0.000 0.212 169 D C 1.253 177.554 176.300 0.001 0.000 0.968 169 D CA 0.566 54.583 54.000 0.029 0.000 0.882 169 D CB -0.440 40.429 40.800 0.115 0.000 0.918 169 D HN 0.256 nan 8.370 nan 0.000 0.503 170 N N -0.573 118.070 118.700 -0.095 0.000 2.214 170 N HA 0.057 4.299 4.740 -0.831 0.000 0.214 170 N C -0.432 175.055 175.510 -0.038 0.000 1.132 170 N CA -0.379 52.633 53.050 -0.064 0.000 0.856 170 N CB 0.127 38.543 38.487 -0.117 0.000 1.020 170 N HN 0.146 nan 8.380 nan 0.000 0.509 171 F N 3.328 123.190 119.950 -0.146 0.000 2.484 171 F HA 0.093 4.122 4.527 -0.831 0.000 0.360 171 F C 0.854 176.609 175.800 -0.075 0.000 1.101 171 F CA -0.627 57.300 58.000 -0.121 0.000 1.251 171 F CB 0.631 39.543 39.000 -0.146 0.000 1.132 171 F HN -0.051 nan 8.300 nan 0.000 0.570 172 R N 7.118 127.405 120.500 -0.354 0.000 2.287 172 R HA 0.434 4.275 4.340 -0.831 0.000 0.316 172 R C -0.948 175.309 176.300 -0.071 0.000 1.050 172 R CA -0.635 55.367 56.100 -0.163 0.000 0.983 172 R CB 0.165 30.317 30.300 -0.246 0.000 1.140 172 R HN 0.582 nan 8.270 nan 0.000 0.528 173 I N 2.271 122.981 120.570 0.233 0.000 2.710 173 I HA -0.107 3.565 4.170 -0.831 0.000 0.286 173 I C 1.434 177.633 176.117 0.137 0.000 1.181 173 I CA 0.543 62.021 61.300 0.297 0.000 1.430 173 I CB 1.177 39.351 38.000 0.291 0.000 1.367 173 I HN 0.598 nan 8.210 nan 0.000 0.577 174 T N 4.136 118.759 114.554 0.114 0.000 2.777 174 T HA -0.049 3.802 4.350 -0.831 0.000 0.266 174 T C 0.816 175.546 174.700 0.051 0.000 1.040 174 T CA 1.025 63.154 62.100 0.049 0.000 1.141 174 T CB 0.005 68.890 68.868 0.028 0.000 0.868 174 T HN 0.327 nan 8.240 nan 0.000 0.444 175 K N 1.186 121.625 120.400 0.066 0.000 2.183 175 K HA 0.600 4.421 4.320 -0.831 0.000 0.274 175 K C 1.035 177.677 176.600 0.070 0.000 1.009 175 K CA -0.281 56.047 56.287 0.068 0.000 0.888 175 K CB 1.475 34.024 32.500 0.082 0.000 1.078 175 K HN 0.114 nan 8.250 nan 0.000 0.459 176 A N 3.163 126.021 122.820 0.063 0.000 1.898 176 A HA -0.162 3.660 4.320 -0.831 0.000 0.216 176 A C 1.338 178.944 177.584 0.036 0.000 1.181 176 A CA 1.545 53.617 52.037 0.057 0.000 0.620 176 A CB -0.161 18.871 19.000 0.054 0.000 0.819 176 A HN 0.681 nan 8.150 nan 0.000 0.442 177 D N 0.263 120.679 120.400 0.027 0.000 2.097 177 D HA -0.062 4.080 4.640 -0.831 0.000 0.195 177 D C 2.267 178.317 176.300 -0.416 0.000 0.989 177 D CA 1.659 55.617 54.000 -0.070 0.000 0.827 177 D CB -0.516 40.352 40.800 0.112 0.000 0.966 177 D HN 0.404 nan 8.370 nan 0.000 0.456 178 A N 1.205 123.775 122.820 -0.417 0.000 1.858 178 A HA -0.063 3.758 4.320 -0.831 0.000 0.216 178 A C 2.340 179.998 177.584 0.123 0.000 1.190 178 A CA 2.578 54.319 52.037 -0.494 0.000 0.617 178 A CB -1.060 17.870 19.000 -0.117 0.000 0.827 178 A HN 0.225 nan 8.150 nan 0.000 0.443 179 A N -0.020 122.909 122.820 0.182 0.000 1.881 179 A HA -0.338 3.484 4.320 -0.831 0.000 0.219 179 A C 2.018 179.723 177.584 0.201 0.000 1.215 179 A CA 2.545 54.721 52.037 0.231 0.000 0.648 179 A CB -0.905 18.184 19.000 0.147 0.000 0.832 179 A HN 0.722 nan 8.150 nan 0.000 0.455 180 E N -1.388 118.876 120.200 0.107 0.000 2.097 180 E HA -0.237 3.614 4.350 -0.831 0.000 0.196 180 E C 1.729 178.392 176.600 0.106 0.000 1.000 180 E CA 1.707 58.156 56.400 0.081 0.000 0.804 180 E CB -0.362 29.369 29.700 0.053 0.000 0.740 180 E HN 0.657 nan 8.360 nan 0.000 0.454 181 F N 0.164 120.100 119.950 -0.023 0.000 2.146 181 F HA -0.150 3.880 4.527 -0.829 0.000 0.298 181 F C 2.072 177.963 175.800 0.151 0.000 1.096 181 F CA 1.717 59.765 58.000 0.080 0.000 1.275 181 F CB -0.372 38.635 39.000 0.012 0.000 1.008 181 F HN 0.209 nan 8.300 nan 0.000 0.480 182 W N 2.441 123.728 121.300 -0.022 0.000 2.388 182 W HA -0.181 3.980 4.660 -0.832 0.000 0.294 182 W C 2.495 178.974 176.519 -0.067 0.000 1.212 182 W CA 1.891 59.185 57.345 -0.084 0.000 1.271 182 W CB -0.568 28.871 29.460 -0.036 0.000 1.126 182 W HN 0.128 nan 8.180 nan 0.000 0.535 183 R N 1.267 121.873 120.500 0.177 0.000 2.082 183 R HA -0.240 3.601 4.340 -0.831 0.000 0.234 183 R C 2.479 178.677 176.300 -0.170 0.000 1.136 183 R CA 2.315 58.451 56.100 0.061 0.000 0.935 183 R CB -0.894 29.453 30.300 0.079 0.000 0.842 183 R HN -0.002 nan 8.270 nan 0.000 0.430 184 K N -0.733 119.503 120.400 -0.273 0.000 2.074 184 K HA -0.184 3.638 4.320 -0.831 0.000 0.209 184 K C 1.734 177.883 176.600 -0.752 0.000 1.048 184 K CA 1.979 57.974 56.287 -0.486 0.000 0.926 184 K CB -0.099 32.064 32.500 -0.561 0.000 0.713 184 K HN 0.220 nan 8.250 nan 0.000 0.444 185 F N -1.542 117.920 119.950 -0.813 0.000 2.505 185 F HA 0.108 4.137 4.527 -0.830 0.000 0.289 185 F C 1.063 176.213 175.800 -1.083 0.000 1.101 185 F CA 0.179 57.507 58.000 -1.119 0.000 1.446 185 F CB 0.431 38.345 39.000 -1.810 0.000 1.123 185 F HN -0.067 nan 8.300 nan 0.000 0.564 186 F N -0.858 118.847 119.950 -0.408 0.000 2.746 186 F HA 0.474 4.502 4.527 -0.832 0.000 0.320 186 F C 1.679 177.344 175.800 -0.225 0.000 1.097 186 F CA -0.181 57.551 58.000 -0.447 0.000 1.195 186 F CB -0.448 37.953 39.000 -0.998 0.000 1.056 186 F HN 0.035 nan 8.300 nan 0.000 0.562 187 G N 2.238 111.020 108.800 -0.029 0.000 2.672 187 G HA2 -0.447 3.015 3.960 -0.831 0.000 0.332 187 G HA3 -0.447 3.015 3.960 -0.831 0.000 0.332 187 G C 0.565 175.602 174.900 0.228 0.000 1.213 187 G CA 1.232 46.376 45.100 0.073 0.000 0.980 187 G HN 0.432 nan 8.290 nan 0.000 0.548 188 D N 0.854 121.388 120.400 0.224 0.000 2.593 188 D HA 0.269 4.410 4.640 -0.831 0.000 0.241 188 D C 0.532 177.024 176.300 0.320 0.000 1.257 188 D CA -0.196 53.972 54.000 0.279 0.000 0.828 188 D CB 0.066 40.975 40.800 0.183 0.000 1.049 188 D HN 0.518 nan 8.370 nan 0.000 0.490 189 K N 0.009 120.623 120.400 0.357 0.000 2.414 189 K HA 0.096 3.918 4.320 -0.831 0.000 0.272 189 K C 0.674 177.550 176.600 0.459 0.000 0.993 189 K CA 0.219 56.712 56.287 0.343 0.000 0.964 189 K CB 0.843 33.483 32.500 0.233 0.000 0.925 189 K HN -0.004 nan 8.250 nan 0.000 0.487 190 T N 1.274 116.034 114.554 0.343 0.000 3.054 190 T HA 0.132 3.984 4.350 -0.831 0.000 0.259 190 T C 0.624 175.477 174.700 0.256 0.000 1.092 190 T CA 0.349 62.586 62.100 0.228 0.000 1.121 190 T CB -0.006 68.985 68.868 0.205 0.000 0.912 190 T HN 0.554 nan 8.240 nan 0.000 0.489 191 I N 0.504 121.277 120.570 0.338 0.000 2.785 191 I HA 0.481 4.153 4.170 -0.831 0.000 0.293 191 I C -2.144 174.101 176.117 0.213 0.000 1.446 191 I CA -0.839 60.644 61.300 0.306 0.000 1.028 191 I CB 1.914 40.095 38.000 0.302 0.000 1.349 191 I HN -0.281 nan 8.210 nan 0.000 0.438 192 V N 6.947 126.976 119.914 0.191 0.000 2.888 192 V HA 0.536 4.158 4.120 -0.831 0.000 0.309 192 V C -2.477 173.759 176.094 0.236 0.000 1.114 192 V CA -1.534 60.790 62.300 0.040 0.000 0.940 192 V CB 2.467 33.983 31.823 -0.511 0.000 1.021 192 V HN 0.570 nan 8.190 nan 0.000 0.426 193 P HA 0.034 nan 4.420 nan 0.000 0.275 193 P C 0.584 177.930 177.300 0.076 0.000 1.227 193 P CA -0.090 63.024 63.100 0.024 0.000 0.781 193 P CB 0.677 32.345 31.700 -0.054 0.000 0.906 194 W N 4.119 125.362 121.300 -0.095 0.000 2.301 194 W HA -0.365 3.796 4.660 -0.832 0.000 0.325 194 W C 1.877 178.439 176.519 0.071 0.000 1.250 194 W CA 2.845 60.195 57.345 0.008 0.000 1.261 194 W CB -0.832 28.601 29.460 -0.045 0.000 1.157 194 W HN 0.304 nan 8.180 nan 0.000 0.473 195 K N 0.430 120.674 120.400 -0.260 0.000 2.059 195 K HA -0.211 3.610 4.320 -0.831 0.000 0.212 195 K C 1.833 178.240 176.600 -0.322 0.000 1.050 195 K CA 2.704 58.763 56.287 -0.379 0.000 0.927 195 K CB -1.433 30.982 32.500 -0.141 0.000 0.714 195 K HN 0.289 nan 8.250 nan 0.000 0.447 196 V N -0.368 119.456 119.914 -0.149 0.000 2.427 196 V HA -0.098 3.523 4.120 -0.831 0.000 0.248 196 V C 2.247 178.328 176.094 -0.022 0.000 1.051 196 V CA 1.669 63.938 62.300 -0.052 0.000 1.048 196 V CB -0.593 31.253 31.823 0.038 0.000 0.666 196 V HN 0.601 nan 8.190 nan 0.000 0.456 197 F N 1.432 121.270 119.950 -0.187 0.000 2.102 197 F HA -0.174 3.854 4.527 -0.832 0.000 0.298 197 F C 2.659 178.330 175.800 -0.216 0.000 1.105 197 F CA 2.262 60.209 58.000 -0.089 0.000 1.239 197 F CB -0.312 38.648 39.000 -0.067 0.000 0.991 197 F HN -0.057 nan 8.300 nan 0.000 0.474 198 R N 0.221 120.368 120.500 -0.589 0.000 2.073 198 R HA -0.201 3.640 4.340 -0.831 0.000 0.234 198 R C 2.242 178.293 176.300 -0.416 0.000 1.134 198 R CA 2.045 57.706 56.100 -0.732 0.000 0.952 198 R CB -0.472 29.106 30.300 -1.202 0.000 0.850 198 R HN 0.433 nan 8.270 nan 0.000 0.433 199 Q N -0.366 119.229 119.800 -0.342 0.000 2.096 199 Q HA -0.207 3.634 4.340 -0.831 0.000 0.204 199 Q C 2.385 178.257 176.000 -0.213 0.000 0.982 199 Q CA 1.916 57.593 55.803 -0.211 0.000 0.850 199 Q CB -0.107 28.534 28.738 -0.162 0.000 0.901 199 Q HN 0.471 nan 8.270 nan 0.000 0.422 200 C N -0.032 119.052 119.300 -0.360 0.000 2.466 200 C HA -0.067 3.895 4.460 -0.831 0.000 0.278 200 C C 2.536 177.224 174.990 -0.505 0.000 1.288 200 C CA 0.092 58.682 59.018 -0.713 0.000 1.722 200 C CB -0.917 26.155 27.740 -1.113 0.000 2.017 200 C HN 0.507 nan 8.230 nan 0.000 0.488 201 L N 1.085 122.110 121.223 -0.330 0.000 2.012 201 L HA -0.170 3.672 4.340 -0.831 0.000 0.210 201 L C 2.507 179.298 176.870 -0.131 0.000 1.073 201 L CA 2.424 57.120 54.840 -0.241 0.000 0.748 201 L CB -1.269 40.542 42.059 -0.413 0.000 0.891 201 L HN 0.514 nan 8.230 nan 0.000 0.431 202 H N -0.562 118.383 119.070 -0.207 0.000 2.457 202 H HA -0.127 3.930 4.556 -0.832 0.000 0.297 202 H C 1.913 177.189 175.328 -0.087 0.000 1.092 202 H CA 1.805 57.778 56.048 -0.125 0.000 1.309 202 H CB 0.107 29.792 29.762 -0.128 0.000 1.382 202 H HN 0.439 nan 8.280 nan 0.000 0.535 203 E N -0.278 119.832 120.200 -0.150 0.000 2.268 203 E HA -0.071 3.780 4.350 -0.831 0.000 0.195 203 E C 2.016 178.566 176.600 -0.082 0.000 0.995 203 E CA 0.879 57.208 56.400 -0.117 0.000 0.836 203 E CB 0.290 29.996 29.700 0.010 0.000 0.763 203 E HN 0.449 nan 8.360 nan 0.000 0.491 204 V N -0.246 119.614 119.914 -0.091 0.000 2.599 204 V HA 0.005 3.627 4.120 -0.831 0.000 0.237 204 V C 0.684 176.544 176.094 -0.390 0.000 1.081 204 V CA 0.592 62.794 62.300 -0.163 0.000 1.107 204 V CB 0.042 31.829 31.823 -0.059 0.000 0.808 204 V HN 0.154 nan 8.190 nan 0.000 0.486 205 H N 1.466 120.439 119.070 -0.162 0.000 2.685 205 H HA 0.457 4.515 4.556 -0.829 0.000 0.307 205 H C -0.462 174.778 175.328 -0.147 0.000 1.017 205 H CA -0.339 55.599 56.048 -0.184 0.000 1.237 205 H CB 0.857 30.446 29.762 -0.288 0.000 1.409 205 H HN 0.432 nan 8.280 nan 0.000 0.488 206 Q N 2.846 122.623 119.800 -0.038 0.000 2.311 206 Q HA 0.204 4.045 4.340 -0.831 0.000 0.272 206 Q C 0.219 176.300 176.000 0.135 0.000 1.012 206 Q CA -0.005 55.767 55.803 -0.052 0.000 0.891 206 Q CB 1.297 29.977 28.738 -0.098 0.000 1.201 206 Q HN 0.519 nan 8.270 nan 0.000 0.391 207 I N 1.783 122.541 120.570 0.313 0.000 2.371 207 I HA -0.002 3.670 4.170 -0.831 0.000 0.290 207 I C 1.043 177.268 176.117 0.180 0.000 1.028 207 I CA 0.002 61.433 61.300 0.218 0.000 1.345 207 I CB 1.436 39.537 38.000 0.167 0.000 1.407 207 I HN 0.672 nan 8.210 nan 0.000 0.501 208 S N 3.254 119.036 115.700 0.136 0.000 2.406 208 S HA -0.045 3.926 4.470 -0.831 0.000 0.228 208 S C 0.630 175.277 174.600 0.078 0.000 1.020 208 S CA 0.836 59.096 58.200 0.100 0.000 0.965 208 S CB -0.094 63.152 63.200 0.076 0.000 0.798 208 S HN 0.875 nan 8.310 nan 0.000 0.488 209 S N -1.578 114.170 115.700 0.079 0.000 2.636 209 S HA 0.602 4.573 4.470 -0.831 0.000 0.268 209 S C 0.850 175.490 174.600 0.068 0.000 1.159 209 S CA -0.337 57.898 58.200 0.058 0.000 0.815 209 S CB 0.855 64.085 63.200 0.050 0.000 1.130 209 S HN 0.122 nan 8.310 nan 0.000 0.471 210 G N 0.479 109.312 108.800 0.054 0.000 2.421 210 G HA2 -0.032 3.430 3.960 -0.831 0.000 0.216 210 G HA3 -0.032 3.430 3.960 -0.831 0.000 0.216 210 G C 1.147 176.100 174.900 0.088 0.000 1.171 210 G CA 0.916 46.056 45.100 0.066 0.000 0.775 210 G HN 0.651 nan 8.290 nan 0.000 0.543 211 L N 0.078 121.346 121.223 0.074 0.000 2.083 211 L HA -0.042 3.800 4.340 -0.831 0.000 0.209 211 L C 2.760 179.702 176.870 0.121 0.000 1.083 211 L CA 1.351 56.238 54.840 0.078 0.000 0.752 211 L CB -0.332 41.757 42.059 0.051 0.000 0.899 211 L HN 0.369 nan 8.230 nan 0.000 0.433 212 E N 0.435 120.720 120.200 0.141 0.000 2.077 212 E HA -0.243 3.609 4.350 -0.831 0.000 0.193 212 E C 2.244 179.017 176.600 0.289 0.000 0.989 212 E CA 1.153 57.698 56.400 0.241 0.000 0.800 212 E CB 0.021 29.855 29.700 0.224 0.000 0.746 212 E HN 0.451 nan 8.360 nan 0.000 0.452 213 A N 1.403 124.354 122.820 0.218 0.000 1.908 213 A HA -0.239 3.583 4.320 -0.831 0.000 0.218 213 A C 2.218 179.950 177.584 0.247 0.000 1.181 213 A CA 1.887 54.092 52.037 0.280 0.000 0.627 213 A CB -0.669 18.497 19.000 0.276 0.000 0.818 213 A HN 0.512 nan 8.150 nan 0.000 0.445 214 M N -0.439 119.254 119.600 0.156 0.000 2.132 214 M HA -0.068 3.914 4.480 -0.831 0.000 0.263 214 M C 2.197 178.527 176.300 0.050 0.000 1.065 214 M CA 1.743 57.075 55.300 0.053 0.000 1.122 214 M CB -0.231 32.402 32.600 0.055 0.000 1.365 214 M HN 0.372 nan 8.290 nan 0.000 0.411 215 A N 0.504 123.427 122.820 0.171 0.000 1.933 215 A HA -0.134 3.688 4.320 -0.831 0.000 0.218 215 A C 1.992 179.806 177.584 0.384 0.000 1.175 215 A CA 1.442 53.649 52.037 0.285 0.000 0.628 215 A CB -0.915 18.274 19.000 0.314 0.000 0.814 215 A HN 0.583 nan 8.150 nan 0.000 0.444 216 L N 0.060 121.422 121.223 0.231 0.000 2.005 216 L HA -0.111 3.730 4.340 -0.831 0.000 0.207 216 L C 2.327 178.994 176.870 -0.338 0.000 1.072 216 L CA 2.598 57.277 54.840 -0.267 0.000 0.744 216 L CB -0.637 41.197 42.059 -0.374 0.000 0.895 216 L HN 0.465 nan 8.230 nan 0.000 0.433 217 K N -1.272 118.812 120.400 -0.526 0.000 2.044 217 K HA -0.220 3.601 4.320 -0.831 0.000 0.210 217 K C 2.333 178.654 176.600 -0.464 0.000 1.049 217 K CA 1.727 57.385 56.287 -1.048 0.000 0.927 217 K CB -0.359 31.278 32.500 -1.438 0.000 0.713 217 K HN 0.368 nan 8.250 nan 0.000 0.443 218 S N -0.377 115.198 115.700 -0.207 0.000 2.400 218 S HA -0.126 3.846 4.470 -0.831 0.000 0.232 218 S C 1.622 176.296 174.600 0.122 0.000 1.025 218 S CA 1.974 60.182 58.200 0.013 0.000 0.993 218 S CB -0.316 62.948 63.200 0.108 0.000 0.808 218 S HN 0.514 nan 8.310 nan 0.000 0.478 219 T N 2.008 116.626 114.554 0.106 0.000 2.809 219 T HA 0.139 3.991 4.350 -0.831 0.000 0.260 219 T C 1.750 176.481 174.700 0.053 0.000 1.039 219 T CA 1.298 63.509 62.100 0.185 0.000 1.141 219 T CB -0.243 68.831 68.868 0.344 0.000 0.869 219 T HN 0.424 nan 8.240 nan 0.000 0.437 220 I N 1.022 121.491 120.570 -0.168 0.000 2.406 220 I HA -0.006 3.665 4.170 -0.831 0.000 0.249 220 I C 1.229 177.282 176.117 -0.107 0.000 1.122 220 I CA 0.742 61.909 61.300 -0.221 0.000 1.431 220 I CB -0.240 37.486 38.000 -0.458 0.000 1.087 220 I HN 0.096 nan 8.210 nan 0.000 0.424 221 D N 2.036 122.372 120.400 -0.106 0.000 2.688 221 D HA 0.089 4.231 4.640 -0.831 0.000 0.228 221 D C 1.384 177.757 176.300 0.121 0.000 1.116 221 D CA 0.136 54.123 54.000 -0.022 0.000 1.023 221 D CB 0.022 40.758 40.800 -0.106 0.000 1.100 221 D HN 0.202 nan 8.370 nan 0.000 0.487 222 L N 0.787 122.088 121.223 0.129 0.000 2.131 222 L HA -0.158 3.684 4.340 -0.831 0.000 0.210 222 L C 2.282 179.385 176.870 0.388 0.000 1.092 222 L CA 1.533 56.524 54.840 0.251 0.000 0.759 222 L CB -0.523 41.537 42.059 0.001 0.000 0.903 222 L HN 0.362 nan 8.230 nan 0.000 0.435 223 T N -5.098 109.606 114.554 0.251 0.000 3.129 223 T HA -0.006 3.845 4.350 -0.831 0.000 0.251 223 T C 0.983 175.728 174.700 0.075 0.000 1.117 223 T CA 0.102 62.314 62.100 0.187 0.000 1.034 223 T CB -0.719 68.261 68.868 0.187 0.000 0.968 223 T HN 0.373 nan 8.240 nan 0.000 0.526 224 C N 3.361 122.710 119.300 0.082 0.000 4.167 224 C HA -0.113 3.849 4.460 -0.831 0.000 0.302 224 C C 1.106 176.090 174.990 -0.011 0.000 1.384 224 C CA 0.594 59.610 59.018 -0.004 0.000 2.041 224 C CB -2.968 24.713 27.740 -0.098 0.000 1.303 224 C HN 0.957 nan 8.230 nan 0.000 0.718 225 N N -1.110 117.621 118.700 0.052 0.000 2.197 225 N HA 0.144 4.385 4.740 -0.831 0.000 0.228 225 N C 0.161 175.772 175.510 0.169 0.000 1.212 225 N CA 0.566 53.679 53.050 0.105 0.000 0.883 225 N CB 0.054 38.621 38.487 0.134 0.000 1.107 225 N HN 0.555 nan 8.380 nan 0.000 0.519 226 D N -0.966 119.465 120.400 0.052 0.000 3.059 226 D HA -0.229 3.913 4.640 -0.831 0.000 0.220 226 D C -0.997 175.262 176.300 -0.069 0.000 1.169 226 D CA 1.082 55.058 54.000 -0.041 0.000 0.902 226 D CB -1.689 39.050 40.800 -0.101 0.000 1.116 226 D HN 0.482 nan 8.370 nan 0.000 0.417 227 Y N -0.751 119.608 120.300 0.099 0.000 2.562 227 Y HA 0.566 4.618 4.550 -0.831 0.000 0.343 227 Y C 0.577 176.544 175.900 0.111 0.000 1.025 227 Y CA -1.205 56.974 58.100 0.131 0.000 1.082 227 Y CB 1.400 39.932 38.460 0.119 0.000 1.264 227 Y HN -0.222 nan 8.280 nan 0.000 0.478 228 I N 2.095 122.824 120.570 0.265 0.000 2.382 228 I HA 0.254 3.926 4.170 -0.831 0.000 0.286 228 I C -0.051 176.190 176.117 0.207 0.000 1.002 228 I CA -0.787 60.580 61.300 0.110 0.000 1.135 228 I CB 1.042 38.905 38.000 -0.227 0.000 1.288 228 I HN 0.635 nan 8.210 nan 0.000 0.448 229 S N 4.774 120.585 115.700 0.185 0.000 2.632 229 S HA 0.283 4.255 4.470 -0.831 0.000 0.271 229 S C 1.192 175.714 174.600 -0.130 0.000 1.260 229 S CA -0.568 57.712 58.200 0.133 0.000 1.010 229 S CB 2.155 65.457 63.200 0.171 0.000 0.965 229 S HN 0.466 nan 8.310 nan 0.000 0.534 230 V N 1.910 121.525 119.914 -0.498 0.000 2.453 230 V HA -0.121 3.500 4.120 -0.831 0.000 0.252 230 V C 1.620 177.234 176.094 -0.801 0.000 1.068 230 V CA 2.404 64.014 62.300 -1.150 0.000 1.070 230 V CB -1.116 29.978 31.823 -1.216 0.000 0.664 230 V HN 0.887 nan 8.190 nan 0.000 0.461 231 F N 1.294 120.771 119.950 -0.788 0.000 2.074 231 F HA -0.059 3.970 4.527 -0.829 0.000 0.293 231 F C 2.318 177.997 175.800 -0.201 0.000 1.116 231 F CA 2.264 59.925 58.000 -0.564 0.000 1.212 231 F CB -0.507 38.286 39.000 -0.345 0.000 0.998 231 F HN 0.227 nan 8.300 nan 0.000 0.471 232 E N -0.273 119.898 120.200 -0.048 0.000 2.086 232 E HA -0.319 3.532 4.350 -0.831 0.000 0.200 232 E C 2.167 178.734 176.600 -0.055 0.000 1.012 232 E CA 1.963 58.312 56.400 -0.086 0.000 0.812 232 E CB -0.632 29.093 29.700 0.043 0.000 0.743 232 E HN 0.545 nan 8.360 nan 0.000 0.453 233 F N 1.795 121.648 119.950 -0.161 0.000 2.126 233 F HA -0.240 3.789 4.527 -0.830 0.000 0.299 233 F C 2.030 177.861 175.800 0.053 0.000 1.096 233 F CA 1.805 59.809 58.000 0.008 0.000 1.255 233 F CB -0.010 39.000 39.000 0.016 0.000 0.997 233 F HN -0.054 nan 8.300 nan 0.000 0.479 234 D N 0.478 120.843 120.400 -0.059 0.000 2.117 234 D HA -0.203 3.939 4.640 -0.831 0.000 0.197 234 D C 2.191 178.393 176.300 -0.164 0.000 0.987 234 D CA 1.795 55.756 54.000 -0.064 0.000 0.829 234 D CB -0.314 40.541 40.800 0.092 0.000 0.961 234 D HN 0.427 nan 8.370 nan 0.000 0.460 235 I N -0.343 120.068 120.570 -0.265 0.000 2.127 235 I HA -0.243 3.428 4.170 -0.831 0.000 0.241 235 I C 2.244 178.259 176.117 -0.169 0.000 1.075 235 I CA 1.030 62.160 61.300 -0.283 0.000 1.334 235 I CB -0.410 37.353 38.000 -0.395 0.000 1.040 235 I HN 0.023 nan 8.210 nan 0.000 0.405 236 F N 1.765 121.595 119.950 -0.199 0.000 2.126 236 F HA -0.317 3.710 4.527 -0.833 0.000 0.299 236 F C 2.766 178.575 175.800 0.016 0.000 1.096 236 F CA 2.220 60.197 58.000 -0.039 0.000 1.255 236 F CB -0.360 38.624 39.000 -0.027 0.000 0.997 236 F HN 0.154 nan 8.300 nan 0.000 0.479 237 T N -1.988 112.488 114.554 -0.130 0.000 3.023 237 T HA -0.034 3.817 4.350 -0.831 0.000 0.266 237 T C 1.960 176.606 174.700 -0.090 0.000 1.093 237 T CA 0.776 62.806 62.100 -0.115 0.000 1.129 237 T CB -0.412 68.359 68.868 -0.161 0.000 0.899 237 T HN 0.314 nan 8.240 nan 0.000 0.491 238 R N 0.654 121.072 120.500 -0.136 0.000 2.062 238 R HA 0.228 4.070 4.340 -0.831 0.000 0.229 238 R C 2.508 178.700 176.300 -0.179 0.000 1.128 238 R CA 1.086 57.109 56.100 -0.128 0.000 0.960 238 R CB -0.602 29.611 30.300 -0.146 0.000 0.855 238 R HN 0.348 nan 8.270 nan 0.000 0.432 239 L N -0.480 120.540 121.223 -0.339 0.000 2.083 239 L HA -0.130 3.711 4.340 -0.831 0.000 0.209 239 L C 1.047 177.693 176.870 -0.372 0.000 1.083 239 L CA 1.281 55.801 54.840 -0.534 0.000 0.752 239 L CB -0.079 41.325 42.059 -1.092 0.000 0.899 239 L HN 0.124 nan 8.230 nan 0.000 0.433 240 F N -0.594 119.296 119.950 -0.099 0.000 2.791 240 F HA 0.169 4.196 4.527 -0.834 0.000 0.308 240 F C 0.991 176.774 175.800 -0.028 0.000 1.138 240 F CA -0.994 56.974 58.000 -0.054 0.000 1.294 240 F CB -0.276 38.547 39.000 -0.295 0.000 0.975 240 F HN 0.084 nan 8.300 nan 0.000 0.512 241 Q N 2.152 122.020 119.800 0.114 0.000 2.428 241 Q HA 0.175 4.017 4.340 -0.831 0.000 0.276 241 Q C -2.572 173.575 176.000 0.245 0.000 1.059 241 Q CA -1.608 54.285 55.803 0.151 0.000 0.923 241 Q CB -0.061 28.732 28.738 0.092 0.000 1.283 241 Q HN 0.048 nan 8.270 nan 0.000 0.447 242 P HA -0.095 nan 4.420 nan 0.000 0.277 242 P C -0.139 177.285 177.300 0.207 0.000 1.240 242 P CA -0.504 62.724 63.100 0.213 0.000 0.798 242 P CB 0.519 32.340 31.700 0.202 0.000 0.979 243 W N 3.339 124.696 121.300 0.094 0.000 2.325 243 W HA -0.156 4.008 4.660 -0.827 0.000 0.299 243 W C 1.701 178.311 176.519 0.152 0.000 1.215 243 W CA 2.270 59.683 57.345 0.114 0.000 1.244 243 W CB -0.940 28.631 29.460 0.186 0.000 1.140 243 W HN 0.518 nan 8.180 nan 0.000 0.523 244 G N 0.088 109.020 108.800 0.219 0.000 2.450 244 G HA2 -0.287 3.175 3.960 -0.831 0.000 0.220 244 G HA3 -0.287 3.175 3.960 -0.831 0.000 0.220 244 G C 1.170 176.116 174.900 0.076 0.000 1.130 244 G CA 1.450 46.662 45.100 0.186 0.000 0.760 244 G HN 0.333 nan 8.290 nan 0.000 0.557 245 S N -0.807 114.871 115.700 -0.037 0.000 2.711 245 S HA 0.337 4.309 4.470 -0.831 0.000 0.247 245 S C 1.443 175.929 174.600 -0.190 0.000 1.079 245 S CA -0.380 57.769 58.200 -0.086 0.000 1.050 245 S CB 0.352 63.533 63.200 -0.031 0.000 0.885 245 S HN 0.262 nan 8.310 nan 0.000 0.498 246 I N 1.181 121.465 120.570 -0.477 0.000 2.179 246 I HA -0.112 3.559 4.170 -0.831 0.000 0.242 246 I C 1.893 177.880 176.117 -0.216 0.000 1.088 246 I CA 1.520 62.588 61.300 -0.385 0.000 1.357 246 I CB 0.014 37.647 38.000 -0.611 0.000 1.051 246 I HN 0.412 nan 8.210 nan 0.000 0.409 247 L N 0.258 121.314 121.223 -0.280 0.000 2.217 247 L HA -0.143 3.698 4.340 -0.831 0.000 0.211 247 L C 2.680 179.646 176.870 0.160 0.000 1.107 247 L CA 0.957 55.813 54.840 0.026 0.000 0.783 247 L CB -0.630 41.435 42.059 0.009 0.000 0.919 247 L HN 0.299 nan 8.230 nan 0.000 0.442 248 R N 0.381 120.927 120.500 0.076 0.000 2.090 248 R HA -0.118 3.723 4.340 -0.831 0.000 0.228 248 R C 1.997 178.441 176.300 0.239 0.000 1.110 248 R CA 1.220 57.420 56.100 0.167 0.000 0.973 248 R CB 0.019 30.398 30.300 0.132 0.000 0.869 248 R HN 0.378 nan 8.270 nan 0.000 0.440 249 N N 0.246 119.038 118.700 0.154 0.000 2.106 249 N HA -0.212 4.029 4.740 -0.831 0.000 0.188 249 N C 1.311 177.009 175.510 0.314 0.000 1.029 249 N CA 1.421 54.597 53.050 0.211 0.000 0.848 249 N CB -0.623 38.009 38.487 0.241 0.000 1.007 249 N HN 0.390 nan 8.380 nan 0.000 0.423 250 W N 2.712 123.992 121.300 -0.035 0.000 2.363 250 W HA 0.013 4.186 4.660 -0.812 0.000 0.296 250 W C 1.947 178.359 176.519 -0.179 0.000 1.212 250 W CA 0.963 58.090 57.345 -0.364 0.000 1.260 250 W CB -0.591 28.425 29.460 -0.739 0.000 1.131 250 W HN 0.051 nan 8.180 nan 0.000 0.530 251 N N -0.455 118.128 118.700 -0.195 0.000 2.104 251 N HA -0.222 4.019 4.740 -0.831 0.000 0.190 251 N C 1.608 176.818 175.510 -0.501 0.000 1.024 251 N CA 1.788 54.511 53.050 -0.545 0.000 0.853 251 N CB -0.601 37.630 38.487 -0.426 0.000 1.008 251 N HN 0.221 nan 8.380 nan 0.000 0.424 252 F N 0.355 120.243 119.950 -0.102 0.000 2.569 252 F HA 0.175 4.193 4.527 -0.847 0.000 0.295 252 F C 1.935 177.790 175.800 0.091 0.000 1.115 252 F CA 0.211 58.202 58.000 -0.015 0.000 1.450 252 F CB 0.242 39.228 39.000 -0.023 0.000 1.107 252 F HN -0.029 nan 8.300 nan 0.000 0.563 253 L N -1.585 119.764 121.223 0.209 0.000 2.513 253 L HA 0.250 4.092 4.340 -0.831 0.000 0.222 253 L C 1.744 178.701 176.870 0.146 0.000 1.096 253 L CA 0.642 55.591 54.840 0.182 0.000 0.857 253 L CB -0.037 42.130 42.059 0.180 0.000 1.026 253 L HN 0.122 nan 8.230 nan 0.000 0.469 254 A N -1.283 121.453 122.820 -0.141 0.000 1.803 254 A HA 0.127 3.949 4.320 -0.831 0.000 0.202 254 A C 1.760 179.067 177.584 -0.462 0.000 1.802 254 A CA 0.229 51.930 52.037 -0.560 0.000 1.096 254 A CB -0.271 18.178 19.000 -0.919 0.000 1.046 254 A HN -0.114 nan 8.150 nan 0.000 0.568 255 V N 1.798 121.271 119.914 -0.734 0.000 2.332 255 V HA -0.189 3.432 4.120 -0.831 0.000 0.248 255 V C 2.539 178.451 176.094 -0.303 0.000 1.055 255 V CA 2.604 64.537 62.300 -0.611 0.000 1.038 255 V CB -1.023 30.269 31.823 -0.885 0.000 0.651 255 V HN 0.810 nan 8.190 nan 0.000 0.450 256 T N -4.187 110.216 114.554 -0.252 0.000 3.054 256 T HA 0.108 3.960 4.350 -0.831 0.000 0.255 256 T C 0.662 175.365 174.700 0.004 0.000 1.035 256 T CA -0.178 61.845 62.100 -0.128 0.000 0.941 256 T CB -0.198 68.553 68.868 -0.194 0.000 1.026 256 T HN 0.441 nan 8.240 nan 0.000 0.533 257 H N 3.234 122.297 119.070 -0.013 0.000 2.652 257 H HA 0.287 4.365 4.556 -0.797 0.000 0.298 257 H C -1.803 173.551 175.328 0.044 0.000 1.076 257 H CA -2.108 53.987 56.048 0.078 0.000 1.360 257 H CB 2.118 32.002 29.762 0.202 0.000 1.421 257 H HN 0.021 nan 8.280 nan 0.000 0.464 258 P HA -0.045 nan 4.420 nan 0.000 0.226 258 P C 1.300 178.605 177.300 0.009 0.000 1.153 258 P CA 0.845 63.975 63.100 0.050 0.000 0.777 258 P CB 0.142 31.833 31.700 -0.015 0.000 0.794 259 G N -1.446 107.439 108.800 0.143 0.000 2.511 259 G HA2 -0.168 3.293 3.960 -0.831 0.000 0.217 259 G HA3 -0.168 3.293 3.960 -0.831 0.000 0.217 259 G C 0.178 174.500 174.900 -0.964 0.000 1.133 259 G CA -0.088 44.768 45.100 -0.407 0.000 0.792 259 G HN 0.261 nan 8.290 nan 0.000 0.539 260 Y N 2.086 121.848 120.300 -0.896 0.000 2.436 260 Y HA 0.483 4.531 4.550 -0.837 0.000 0.336 260 Y C -0.135 175.571 175.900 -0.323 0.000 1.049 260 Y CA -0.969 56.639 58.100 -0.821 0.000 1.294 260 Y CB 0.428 38.760 38.460 -0.215 0.000 1.179 260 Y HN -0.141 nan 8.280 nan 0.000 0.520 261 M N 6.935 125.982 119.600 -0.921 0.000 2.125 261 M HA 0.463 4.445 4.480 -0.831 0.000 0.321 261 M C -0.509 175.352 176.300 -0.731 0.000 0.983 261 M CA -0.711 54.209 55.300 -0.634 0.000 0.934 261 M CB 1.173 33.583 32.600 -0.316 0.000 1.542 261 M HN 0.788 nan 8.290 nan 0.000 0.424 262 A N 3.074 125.572 122.820 -0.536 0.000 2.301 262 A HA 0.730 4.552 4.320 -0.831 0.000 0.298 262 A C -0.269 177.328 177.584 0.022 0.000 1.185 262 A CA -0.252 51.631 52.037 -0.257 0.000 0.830 262 A CB -0.078 18.954 19.000 0.054 0.000 1.112 262 A HN 0.820 nan 8.150 nan 0.000 0.508 263 F N -0.158 119.796 119.950 0.007 0.000 2.983 263 F HA -0.174 3.854 4.527 -0.832 0.000 0.288 263 F C -0.008 175.800 175.800 0.013 0.000 0.980 263 F CA 0.577 58.604 58.000 0.044 0.000 0.965 263 F CB -1.642 37.383 39.000 0.042 0.000 0.967 263 F HN 0.494 nan 8.300 nan 0.000 0.800 264 L N -0.044 121.242 121.223 0.106 0.000 2.334 264 L HA 0.634 4.476 4.340 -0.831 0.000 0.273 264 L C 0.753 177.678 176.870 0.093 0.000 1.013 264 L CA -0.589 54.296 54.840 0.074 0.000 0.816 264 L CB 2.196 44.259 42.059 0.007 0.000 1.278 264 L HN 0.282 nan 8.230 nan 0.000 0.431 265 T N -2.272 112.341 114.554 0.097 0.000 2.912 265 T HA 0.147 3.998 4.350 -0.831 0.000 0.280 265 T C 0.966 175.745 174.700 0.132 0.000 0.989 265 T CA -0.346 61.832 62.100 0.130 0.000 0.995 265 T CB 0.987 69.936 68.868 0.135 0.000 1.077 265 T HN 0.507 nan 8.240 nan 0.000 0.531 266 Y N 1.179 121.513 120.300 0.055 0.000 2.102 266 Y HA -0.257 3.796 4.550 -0.828 0.000 0.280 266 Y C 2.058 177.979 175.900 0.036 0.000 1.178 266 Y CA 2.542 60.672 58.100 0.050 0.000 1.146 266 Y CB -0.497 37.991 38.460 0.048 0.000 0.968 266 Y HN 0.721 nan 8.280 nan 0.000 0.504 267 D N -0.226 120.339 120.400 0.275 0.000 2.144 267 D HA -0.146 3.995 4.640 -0.831 0.000 0.200 267 D C 2.006 178.339 176.300 0.055 0.000 0.978 267 D CA 1.590 55.692 54.000 0.170 0.000 0.833 267 D CB -0.269 40.614 40.800 0.140 0.000 0.961 267 D HN 0.588 nan 8.370 nan 0.000 0.470 268 E N 0.366 120.595 120.200 0.047 0.000 2.077 268 E HA -0.106 3.746 4.350 -0.831 0.000 0.193 268 E C 2.305 178.890 176.600 -0.025 0.000 0.989 268 E CA 0.510 56.917 56.400 0.012 0.000 0.800 268 E CB 0.115 29.829 29.700 0.023 0.000 0.746 268 E HN 0.049 nan 8.360 nan 0.000 0.452 269 V N 1.631 121.517 119.914 -0.047 0.000 2.343 269 V HA -0.286 3.336 4.120 -0.831 0.000 0.247 269 V C 2.368 178.404 176.094 -0.096 0.000 1.051 269 V CA 1.828 64.082 62.300 -0.077 0.000 1.036 269 V CB -0.398 31.356 31.823 -0.115 0.000 0.654 269 V HN 0.206 nan 8.190 nan 0.000 0.451 270 K N 0.030 120.348 120.400 -0.137 0.000 2.026 270 K HA -0.158 3.664 4.320 -0.831 0.000 0.208 270 K C 2.231 178.790 176.600 -0.069 0.000 1.048 270 K CA 1.528 57.745 56.287 -0.116 0.000 0.929 270 K CB -0.336 32.098 32.500 -0.111 0.000 0.713 270 K HN 0.421 nan 8.250 nan 0.000 0.439 271 A N 1.426 124.215 122.820 -0.051 0.000 1.933 271 A HA -0.181 3.641 4.320 -0.831 0.000 0.218 271 A C 2.133 179.657 177.584 -0.100 0.000 1.175 271 A CA 1.473 53.476 52.037 -0.057 0.000 0.628 271 A CB -0.502 18.477 19.000 -0.035 0.000 0.814 271 A HN 0.346 nan 8.150 nan 0.000 0.444 272 R N -0.509 119.931 120.500 -0.100 0.000 2.073 272 R HA 0.041 3.883 4.340 -0.831 0.000 0.229 272 R C 1.689 177.828 176.300 -0.268 0.000 1.120 272 R CA 1.224 57.232 56.100 -0.153 0.000 0.967 272 R CB -0.293 29.964 30.300 -0.071 0.000 0.862 272 R HN 0.520 nan 8.270 nan 0.000 0.436 273 L N 0.854 122.005 121.223 -0.120 0.000 2.552 273 L HA -0.064 3.778 4.340 -0.831 0.000 0.227 273 L C 2.303 179.118 176.870 -0.092 0.000 1.146 273 L CA 0.285 55.107 54.840 -0.030 0.000 0.858 273 L CB -0.182 41.928 42.059 0.084 0.000 0.969 273 L HN 0.217 nan 8.230 nan 0.000 0.451 274 Q N 0.652 120.368 119.800 -0.139 0.000 2.124 274 Q HA -0.187 3.654 4.340 -0.831 0.000 0.202 274 Q C 2.047 177.951 176.000 -0.160 0.000 0.977 274 Q CA 1.348 57.086 55.803 -0.108 0.000 0.850 274 Q CB -0.032 28.649 28.738 -0.094 0.000 0.901 274 Q HN 0.480 nan 8.270 nan 0.000 0.429 275 K N -0.266 119.930 120.400 -0.340 0.000 2.209 275 K HA -0.147 3.675 4.320 -0.831 0.000 0.204 275 K C 0.774 177.229 176.600 -0.242 0.000 1.048 275 K CA 1.056 57.115 56.287 -0.380 0.000 0.940 275 K CB 0.003 32.135 32.500 -0.613 0.000 0.729 275 K HN 0.224 nan 8.250 nan 0.000 0.451 276 Y N -0.403 119.907 120.300 0.017 0.000 2.681 276 Y HA 0.141 4.199 4.550 -0.820 0.000 0.267 276 Y C 1.624 177.548 175.900 0.040 0.000 1.166 276 Y CA -0.672 57.445 58.100 0.027 0.000 1.209 276 Y CB -0.351 38.136 38.460 0.045 0.000 1.161 276 Y HN 0.008 nan 8.280 nan 0.000 0.534 277 S N -1.136 114.632 115.700 0.113 0.000 2.474 277 S HA -0.155 3.816 4.470 -0.831 0.000 0.235 277 S C 1.701 176.354 174.600 0.087 0.000 0.997 277 S CA 1.319 59.573 58.200 0.089 0.000 0.949 277 S CB -0.874 62.350 63.200 0.040 0.000 0.766 277 S HN 0.523 nan 8.310 nan 0.000 0.517 278 T N -1.635 112.969 114.554 0.083 0.000 3.129 278 T HA 0.239 4.091 4.350 -0.831 0.000 0.251 278 T C 0.463 175.205 174.700 0.070 0.000 1.117 278 T CA -0.069 62.070 62.100 0.065 0.000 1.034 278 T CB -0.270 68.625 68.868 0.046 0.000 0.968 278 T HN 0.382 nan 8.240 nan 0.000 0.526 279 K N 2.164 122.626 120.400 0.104 0.000 2.624 279 K HA 0.380 4.201 4.320 -0.831 0.000 0.200 279 K C -3.147 173.569 176.600 0.194 0.000 1.036 279 K CA -2.280 54.061 56.287 0.089 0.000 1.029 279 K CB 1.265 33.764 32.500 -0.002 0.000 1.317 279 K HN 0.066 nan 8.250 nan 0.000 0.555 280 P HA 0.011 nan 4.420 nan 0.000 0.267 280 P C 0.528 178.031 177.300 0.338 0.000 1.200 280 P CA 1.052 64.295 63.100 0.238 0.000 0.772 280 P CB 0.782 32.584 31.700 0.170 0.000 0.855 281 G N 1.084 110.091 108.800 0.346 0.000 2.195 281 G HA2 -0.231 3.230 3.960 -0.831 0.000 0.246 281 G HA3 -0.231 3.230 3.960 -0.831 0.000 0.246 281 G C 0.295 175.475 174.900 0.466 0.000 0.984 281 G CA -0.041 45.249 45.100 0.318 0.000 0.633 281 G HN 0.571 nan 8.290 nan 0.000 0.525 282 S N 0.561 116.561 115.700 0.500 0.000 2.549 282 S HA 0.612 4.584 4.470 -0.831 0.000 0.279 282 S C -0.260 174.641 174.600 0.501 0.000 1.321 282 S CA 0.628 59.085 58.200 0.428 0.000 1.054 282 S CB 0.676 64.049 63.200 0.288 0.000 0.899 282 S HN 1.363 nan 8.310 nan 0.000 0.497 283 Y N 0.677 121.123 120.300 0.245 0.000 2.624 283 Y HA 0.800 4.850 4.550 -0.833 0.000 0.334 283 Y C -1.166 174.828 175.900 0.157 0.000 1.155 283 Y CA -1.663 56.584 58.100 0.244 0.000 1.046 283 Y CB 0.783 39.410 38.460 0.278 0.000 1.316 283 Y HN 0.632 nan 8.280 nan 0.000 0.457 284 I N 0.209 120.810 120.570 0.051 0.000 3.195 284 I HA 0.912 4.583 4.170 -0.831 0.000 0.313 284 I C -1.832 174.348 176.117 0.105 0.000 1.237 284 I CA -1.402 59.807 61.300 -0.151 0.000 0.963 284 I CB 2.864 40.769 38.000 -0.158 0.000 1.278 284 I HN 0.770 nan 8.210 nan 0.000 0.460 285 F N 0.891 120.829 119.950 -0.020 0.000 2.626 285 F HA 0.936 4.960 4.527 -0.838 0.000 0.311 285 F C -0.694 175.182 175.800 0.126 0.000 1.088 285 F CA -0.809 57.211 58.000 0.034 0.000 0.949 285 F CB 1.610 40.567 39.000 -0.071 0.000 1.322 285 F HN 0.868 nan 8.300 nan 0.000 0.461 286 R N 0.550 121.345 120.500 0.491 0.000 2.752 286 R HA 0.609 4.451 4.340 -0.831 0.000 0.277 286 R C -2.104 174.409 176.300 0.355 0.000 1.024 286 R CA -1.249 55.085 56.100 0.390 0.000 0.866 286 R CB 0.749 31.094 30.300 0.075 0.000 1.278 286 R HN 0.839 nan 8.270 nan 0.000 0.473 287 L N 1.391 122.635 121.223 0.034 0.000 2.513 287 L HA 0.251 4.092 4.340 -0.831 0.000 0.272 287 L C 0.014 176.859 176.870 -0.043 0.000 1.187 287 L CA 0.690 55.406 54.840 -0.207 0.000 0.895 287 L CB 1.036 42.907 42.059 -0.313 0.000 1.147 287 L HN 0.730 nan 8.230 nan 0.000 0.483 288 S N 4.305 119.977 115.700 -0.047 0.000 2.546 288 S HA -0.045 3.926 4.470 -0.831 0.000 0.290 288 S C 1.347 175.982 174.600 0.059 0.000 1.290 288 S CA 0.162 58.383 58.200 0.035 0.000 1.069 288 S CB 0.153 63.362 63.200 0.015 0.000 0.846 288 S HN 0.984 nan 8.310 nan 0.000 0.495 289 C N 4.359 123.738 119.300 0.132 0.000 2.475 289 C HA 0.067 4.029 4.460 -0.831 0.000 0.279 289 C C 2.499 177.588 174.990 0.164 0.000 1.322 289 C CA 1.178 60.311 59.018 0.193 0.000 1.734 289 C CB -1.678 26.172 27.740 0.184 0.000 2.005 289 C HN 1.017 nan 8.230 nan 0.000 0.495 290 T N -2.750 111.878 114.554 0.123 0.000 3.086 290 T HA 0.292 4.144 4.350 -0.831 0.000 0.250 290 T C 0.753 175.510 174.700 0.095 0.000 1.074 290 T CA -0.023 62.143 62.100 0.109 0.000 0.988 290 T CB -0.337 68.582 68.868 0.086 0.000 0.988 290 T HN 0.638 nan 8.240 nan 0.000 0.530 291 R N 1.023 121.568 120.500 0.075 0.000 2.655 291 R HA 0.415 4.256 4.340 -0.831 0.000 0.261 291 R C -0.908 175.382 176.300 -0.016 0.000 1.624 291 R CA -0.407 55.720 56.100 0.046 0.000 1.655 291 R CB 0.534 30.865 30.300 0.052 0.000 1.356 291 R HN 0.281 nan 8.270 nan 0.000 0.684 292 L N 0.597 121.818 121.223 -0.003 0.000 2.525 292 L HA 0.093 3.934 4.340 -0.831 0.000 0.278 292 L C 1.385 178.155 176.870 -0.167 0.000 1.218 292 L CA 1.245 56.030 54.840 -0.092 0.000 0.878 292 L CB 0.558 42.596 42.059 -0.035 0.000 1.127 292 L HN 0.889 nan 8.230 nan 0.000 0.492 293 G N 1.969 110.603 108.800 -0.276 0.000 2.194 293 G HA2 -0.200 3.262 3.960 -0.831 0.000 0.236 293 G HA3 -0.200 3.262 3.960 -0.831 0.000 0.236 293 G C 0.078 174.777 174.900 -0.335 0.000 0.987 293 G CA -0.251 44.670 45.100 -0.299 0.000 0.635 293 G HN 0.582 nan 8.290 nan 0.000 0.520 294 Q N -1.329 118.279 119.800 -0.319 0.000 2.433 294 Q HA 0.625 4.466 4.340 -0.831 0.000 0.279 294 Q C -0.824 175.002 176.000 -0.290 0.000 1.105 294 Q CA -1.063 54.565 55.803 -0.293 0.000 0.815 294 Q CB 1.539 30.135 28.738 -0.237 0.000 1.403 294 Q HN 0.297 nan 8.270 nan 0.000 0.435 295 W N 0.348 121.547 121.300 -0.170 0.000 2.375 295 W HA 0.630 4.794 4.660 -0.825 0.000 0.336 295 W C -0.262 176.219 176.519 -0.063 0.000 1.160 295 W CA -0.519 56.763 57.345 -0.105 0.000 1.266 295 W CB 1.094 30.470 29.460 -0.139 0.000 1.195 295 W HN 0.577 nan 8.180 nan 0.000 0.599 296 A N 3.413 126.406 122.820 0.288 0.000 2.291 296 A HA 0.709 4.531 4.320 -0.831 0.000 0.311 296 A C -1.014 176.693 177.584 0.206 0.000 1.224 296 A CA -0.709 51.446 52.037 0.198 0.000 0.821 296 A CB 0.190 19.295 19.000 0.175 0.000 1.172 296 A HN 0.608 nan 8.150 nan 0.000 0.494 297 I N 2.769 123.423 120.570 0.140 0.000 2.321 297 I HA 0.438 4.110 4.170 -0.831 0.000 0.291 297 I C 0.855 177.093 176.117 0.201 0.000 0.998 297 I CA -0.383 60.981 61.300 0.107 0.000 1.227 297 I CB 1.848 39.737 38.000 -0.184 0.000 1.368 297 I HN 0.693 nan 8.210 nan 0.000 0.466 298 G N 6.207 115.134 108.800 0.212 0.000 2.343 298 G HA2 0.573 4.034 3.960 -0.831 0.000 0.319 298 G HA3 0.573 4.034 3.960 -0.831 0.000 0.319 298 G C -1.248 173.887 174.900 0.392 0.000 1.126 298 G CA -0.190 45.032 45.100 0.203 0.000 0.889 298 G HN 0.603 nan 8.290 nan 0.000 0.457 299 Y N -0.090 120.336 120.300 0.210 0.000 2.562 299 Y HA 0.671 4.721 4.550 -0.832 0.000 0.345 299 Y C -0.898 175.145 175.900 0.238 0.000 1.045 299 Y CA -1.958 56.328 58.100 0.310 0.000 1.028 299 Y CB 1.048 39.788 38.460 0.467 0.000 1.297 299 Y HN 0.365 nan 8.280 nan 0.000 0.463 300 V N 3.355 123.434 119.914 0.275 0.000 2.432 300 V HA 0.358 3.980 4.120 -0.831 0.000 0.271 300 V C 0.623 176.844 176.094 0.212 0.000 1.046 300 V CA -0.041 62.354 62.300 0.157 0.000 0.945 300 V CB 0.687 32.639 31.823 0.215 0.000 0.992 300 V HN 1.038 nan 8.190 nan 0.000 0.471 301 T N 2.388 116.996 114.554 0.090 0.000 2.754 301 T HA 0.292 4.144 4.350 -0.831 0.000 0.286 301 T C 1.591 176.391 174.700 0.167 0.000 0.997 301 T CA 0.115 62.323 62.100 0.181 0.000 0.982 301 T CB 1.193 70.121 68.868 0.100 0.000 1.027 301 T HN 0.732 nan 8.240 nan 0.000 0.529 302 G N 0.639 109.539 108.800 0.166 0.000 2.450 302 G HA2 -0.186 3.275 3.960 -0.831 0.000 0.220 302 G HA3 -0.186 3.275 3.960 -0.831 0.000 0.220 302 G C 0.971 175.921 174.900 0.083 0.000 1.130 302 G CA 0.947 46.113 45.100 0.111 0.000 0.760 302 G HN 0.943 nan 8.290 nan 0.000 0.557 303 D N -1.223 119.223 120.400 0.077 0.000 2.328 303 D HA 0.274 4.416 4.640 -0.831 0.000 0.221 303 D C 1.600 177.929 176.300 0.048 0.000 1.072 303 D CA 0.422 54.456 54.000 0.056 0.000 0.850 303 D CB -0.399 40.430 40.800 0.048 0.000 0.922 303 D HN 0.458 nan 8.370 nan 0.000 0.516 304 G N -0.204 108.630 108.800 0.057 0.000 2.157 304 G HA2 -0.268 3.194 3.960 -0.831 0.000 0.239 304 G HA3 -0.268 3.194 3.960 -0.831 0.000 0.239 304 G C 0.009 174.926 174.900 0.028 0.000 0.982 304 G CA -0.277 44.852 45.100 0.049 0.000 0.650 304 G HN 0.382 nan 8.290 nan 0.000 0.527 305 N N 0.307 119.015 118.700 0.013 0.000 2.513 305 N HA 0.460 4.702 4.740 -0.831 0.000 0.274 305 N C 0.186 175.658 175.510 -0.064 0.000 1.189 305 N CA 0.010 53.049 53.050 -0.018 0.000 0.975 305 N CB 0.720 39.194 38.487 -0.022 0.000 1.157 305 N HN 0.079 nan 8.380 nan 0.000 0.465 306 I N 3.131 123.654 120.570 -0.077 0.000 2.328 306 I HA 0.328 4.000 4.170 -0.831 0.000 0.287 306 I C 0.113 176.130 176.117 -0.167 0.000 1.012 306 I CA -0.246 60.981 61.300 -0.120 0.000 1.195 306 I CB 0.317 38.272 38.000 -0.076 0.000 1.350 306 I HN 0.204 nan 8.210 nan 0.000 0.464 307 L N 6.087 127.110 121.223 -0.334 0.000 2.330 307 L HA 0.549 4.391 4.340 -0.831 0.000 0.271 307 L C -0.127 176.651 176.870 -0.153 0.000 1.013 307 L CA -0.735 53.948 54.840 -0.262 0.000 0.816 307 L CB 1.873 43.715 42.059 -0.362 0.000 1.287 307 L HN 0.486 nan 8.230 nan 0.000 0.435 308 Q N 0.815 120.629 119.800 0.023 0.000 2.356 308 Q HA 0.545 4.386 4.340 -0.831 0.000 0.270 308 Q C -1.022 175.106 176.000 0.213 0.000 1.058 308 Q CA -0.517 55.356 55.803 0.117 0.000 0.802 308 Q CB 3.079 31.801 28.738 -0.027 0.000 1.303 308 Q HN 0.558 nan 8.270 nan 0.000 0.444 309 T N 1.639 116.334 114.554 0.236 0.000 2.903 309 T HA 0.689 4.540 4.350 -0.831 0.000 0.299 309 T C -1.369 173.419 174.700 0.147 0.000 1.093 309 T CA -0.495 61.726 62.100 0.202 0.000 1.002 309 T CB 0.897 69.897 68.868 0.220 0.000 1.127 309 T HN 0.471 nan 8.240 nan 0.000 0.488 310 I N 4.705 125.353 120.570 0.129 0.000 2.411 310 I HA 0.351 4.022 4.170 -0.831 0.000 0.284 310 I C -2.251 173.877 176.117 0.019 0.000 1.012 310 I CA -2.356 58.978 61.300 0.058 0.000 1.119 310 I CB 2.099 40.120 38.000 0.036 0.000 1.261 310 I HN 0.460 nan 8.210 nan 0.000 0.448 311 P HA 0.111 nan 4.420 nan 0.000 0.268 311 P C -0.031 177.183 177.300 -0.144 0.000 1.205 311 P CA 0.083 63.153 63.100 -0.050 0.000 0.771 311 P CB 0.788 32.435 31.700 -0.087 0.000 0.858 312 H N 0.741 119.799 119.070 -0.019 0.000 2.735 312 H HA 0.187 4.245 4.556 -0.830 0.000 0.250 312 H C 0.018 175.327 175.328 -0.031 0.000 0.948 312 H CA 0.372 56.409 56.048 -0.017 0.000 1.137 312 H CB 0.557 30.313 29.762 -0.010 0.000 1.440 312 H HN 0.403 nan 8.280 nan 0.000 0.444 313 N N 1.509 120.244 118.700 0.058 0.000 2.735 313 N HA 0.141 4.382 4.740 -0.831 0.000 0.312 313 N C -1.284 174.198 175.510 -0.047 0.000 1.843 313 N CA -0.215 52.838 53.050 0.006 0.000 0.945 313 N CB 0.704 39.196 38.487 0.009 0.000 1.299 313 N HN 0.264 nan 8.380 nan 0.000 0.489 314 K N -1.630 118.719 120.400 -0.086 0.000 2.636 314 K HA 0.347 4.168 4.320 -0.831 0.000 0.268 314 K C -3.454 173.004 176.600 -0.237 0.000 0.958 314 K CA -1.399 54.788 56.287 -0.166 0.000 0.875 314 K CB 0.708 33.106 32.500 -0.168 0.000 1.382 314 K HN -0.195 nan 8.250 nan 0.000 0.405 315 P HA 0.001 nan 4.420 nan 0.000 0.269 315 P C 0.783 177.737 177.300 -0.577 0.000 1.209 315 P CA -0.731 62.062 63.100 -0.512 0.000 0.776 315 P CB 0.477 31.587 31.700 -0.983 0.000 0.876 316 L N 3.241 124.186 121.223 -0.464 0.000 2.034 316 L HA -0.240 3.602 4.340 -0.831 0.000 0.217 316 L C 1.989 178.534 176.870 -0.542 0.000 1.077 316 L CA 2.063 56.521 54.840 -0.636 0.000 0.769 316 L CB -1.559 39.827 42.059 -1.121 0.000 0.890 316 L HN 0.514 nan 8.230 nan 0.000 0.435 317 F N -2.159 117.600 119.950 -0.319 0.000 2.293 317 F HA -0.089 3.939 4.527 -0.831 0.000 0.300 317 F C 2.149 177.842 175.800 -0.179 0.000 1.086 317 F CA 0.706 58.557 58.000 -0.249 0.000 1.375 317 F CB -1.107 37.800 39.000 -0.156 0.000 1.045 317 F HN 0.102 nan 8.300 nan 0.000 0.516 318 Q N 1.634 121.133 119.800 -0.502 0.000 2.079 318 Q HA -0.076 3.766 4.340 -0.831 0.000 0.200 318 Q C 2.584 178.475 176.000 -0.180 0.000 0.974 318 Q CA 1.582 57.227 55.803 -0.264 0.000 0.840 318 Q CB -0.840 27.697 28.738 -0.334 0.000 0.898 318 Q HN 0.602 nan 8.270 nan 0.000 0.430 319 A N 0.803 123.483 122.820 -0.233 0.000 1.930 319 A HA -0.101 3.720 4.320 -0.831 0.000 0.217 319 A C 2.250 179.791 177.584 -0.071 0.000 1.175 319 A CA 0.927 52.877 52.037 -0.145 0.000 0.627 319 A CB -0.613 18.278 19.000 -0.182 0.000 0.815 319 A HN 0.286 nan 8.150 nan 0.000 0.443 320 L N -0.648 120.471 121.223 -0.174 0.000 2.056 320 L HA -0.137 3.705 4.340 -0.831 0.000 0.207 320 L C 2.468 179.316 176.870 -0.036 0.000 1.078 320 L CA 1.023 55.788 54.840 -0.127 0.000 0.749 320 L CB -0.520 41.383 42.059 -0.259 0.000 0.901 320 L HN 0.359 nan 8.230 nan 0.000 0.433 321 I N -0.010 120.539 120.570 -0.036 0.000 2.127 321 I HA -0.319 3.353 4.170 -0.831 0.000 0.241 321 I C 2.211 178.300 176.117 -0.047 0.000 1.075 321 I CA 1.380 62.666 61.300 -0.023 0.000 1.334 321 I CB -0.412 37.593 38.000 0.007 0.000 1.040 321 I HN 0.284 nan 8.210 nan 0.000 0.405 322 D N 0.932 121.300 120.400 -0.053 0.000 2.104 322 D HA -0.158 3.984 4.640 -0.831 0.000 0.194 322 D C 2.157 178.390 176.300 -0.111 0.000 0.994 322 D CA 1.741 55.699 54.000 -0.071 0.000 0.830 322 D CB -0.704 40.053 40.800 -0.071 0.000 0.959 322 D HN 0.423 nan 8.370 nan 0.000 0.452 323 G N 0.031 108.741 108.800 -0.150 0.000 2.422 323 G HA2 -0.245 3.216 3.960 -0.831 0.000 0.218 323 G HA3 -0.245 3.216 3.960 -0.831 0.000 0.218 323 G C 1.690 176.377 174.900 -0.355 0.000 1.146 323 G CA 1.172 45.988 45.100 -0.474 0.000 0.769 323 G HN 0.367 nan 8.290 nan 0.000 0.547 324 S N -0.061 115.525 115.700 -0.191 0.000 2.406 324 S HA -0.018 3.954 4.470 -0.831 0.000 0.228 324 S C 2.395 176.894 174.600 -0.168 0.000 1.020 324 S CA 0.680 58.774 58.200 -0.177 0.000 0.965 324 S CB -0.214 62.919 63.200 -0.112 0.000 0.798 324 S HN 0.305 nan 8.310 nan 0.000 0.488 325 R N 0.778 121.199 120.500 -0.132 0.000 2.148 325 R HA 0.098 3.939 4.340 -0.831 0.000 0.227 325 R C 1.286 177.503 176.300 -0.138 0.000 1.103 325 R CA 1.006 57.039 56.100 -0.111 0.000 0.983 325 R CB -0.273 29.980 30.300 -0.078 0.000 0.874 325 R HN 0.617 nan 8.270 nan 0.000 0.451 326 E N -0.784 119.313 120.200 -0.171 0.000 2.476 326 E HA 0.123 3.975 4.350 -0.831 0.000 0.196 326 E C 0.501 176.802 176.600 -0.499 0.000 1.029 326 E CA 0.251 56.515 56.400 -0.226 0.000 0.896 326 E CB 0.810 30.479 29.700 -0.051 0.000 1.012 326 E HN 0.443 nan 8.360 nan 0.000 0.475 327 G N 0.873 109.414 108.800 -0.432 0.000 2.176 327 G HA2 -0.301 3.160 3.960 -0.831 0.000 0.253 327 G HA3 -0.301 3.160 3.960 -0.831 0.000 0.253 327 G C 0.552 175.119 174.900 -0.554 0.000 0.979 327 G CA 0.243 45.054 45.100 -0.481 0.000 0.641 327 G HN 0.296 nan 8.290 nan 0.000 0.530 328 F N -0.617 119.096 119.950 -0.395 0.000 2.387 328 F HA 0.365 4.392 4.527 -0.832 0.000 0.294 328 F C 1.041 176.624 175.800 -0.361 0.000 1.093 328 F CA 0.401 58.107 58.000 -0.490 0.000 1.420 328 F CB 0.166 38.585 39.000 -0.969 0.000 1.086 328 F HN 0.196 nan 8.300 nan 0.000 0.531 329 Y N 0.555 120.709 120.300 -0.242 0.000 2.863 329 Y HA 0.411 4.461 4.550 -0.833 0.000 0.348 329 Y C 0.482 176.108 175.900 -0.456 0.000 1.028 329 Y CA -1.300 56.425 58.100 -0.624 0.000 1.213 329 Y CB -0.168 37.629 38.460 -1.104 0.000 1.120 329 Y HN -0.048 nan 8.280 nan 0.000 0.598 330 L N 0.221 121.384 121.223 -0.099 0.000 2.467 330 L HA 0.200 4.041 4.340 -0.831 0.000 0.213 330 L C -0.508 176.150 176.870 -0.354 0.000 1.053 330 L CA 0.405 54.996 54.840 -0.414 0.000 0.847 330 L CB 0.413 41.872 42.059 -1.001 0.000 1.075 330 L HN 0.258 nan 8.230 nan 0.000 0.479 331 Y N 1.026 121.536 120.300 0.350 0.000 2.555 331 Y HA 0.343 4.387 4.550 -0.843 0.000 0.326 331 Y C -2.387 173.511 175.900 -0.003 0.000 0.984 331 Y CA -3.788 54.396 58.100 0.140 0.000 1.298 331 Y CB 0.161 38.645 38.460 0.039 0.000 1.094 331 Y HN -0.124 nan 8.280 nan 0.000 0.500 332 P HA 0.020 nan 4.420 nan 0.000 0.270 332 P C 0.082 177.200 177.300 -0.304 0.000 1.242 332 P CA 0.395 63.191 63.100 -0.507 0.000 0.768 332 P CB 1.110 32.652 31.700 -0.263 0.000 0.820 333 D N 3.751 123.955 120.400 -0.328 0.000 2.870 333 D HA -0.178 3.964 4.640 -0.831 0.000 0.228 333 D C 1.114 177.033 176.300 -0.634 0.000 1.147 333 D CA 1.952 55.804 54.000 -0.247 0.000 0.757 333 D CB -1.700 39.022 40.800 -0.130 0.000 1.091 333 D HN 0.749 nan 8.370 nan 0.000 0.429 334 G N -0.585 107.832 108.800 -0.638 0.000 2.175 334 G HA2 -0.398 3.063 3.960 -0.831 0.000 0.265 334 G HA3 -0.398 3.063 3.960 -0.831 0.000 0.265 334 G C 0.527 175.212 174.900 -0.357 0.000 0.979 334 G CA 0.732 45.390 45.100 -0.737 0.000 0.663 334 G HN 0.629 nan 8.290 nan 0.000 0.533 335 R N 0.076 120.464 120.500 -0.187 0.000 2.560 335 R HA 0.548 4.389 4.340 -0.831 0.000 0.270 335 R C 1.411 177.768 176.300 0.095 0.000 1.074 335 R CA 0.087 56.156 56.100 -0.052 0.000 1.140 335 R CB 0.724 31.011 30.300 -0.023 0.000 1.073 335 R HN 0.136 nan 8.270 nan 0.000 0.527 336 S N 0.611 116.370 115.700 0.098 0.000 2.371 336 S HA -0.131 3.841 4.470 -0.831 0.000 0.224 336 S C 0.202 174.950 174.600 0.247 0.000 1.029 336 S CA 0.913 59.219 58.200 0.176 0.000 0.978 336 S CB -0.115 63.146 63.200 0.101 0.000 0.833 336 S HN 0.517 nan 8.310 nan 0.000 0.466 337 Y N 3.460 123.800 120.300 0.067 0.000 2.393 337 Y HA 0.479 5.018 4.550 -0.019 0.000 0.338 337 Y C -0.356 175.563 175.900 0.031 0.000 1.029 337 Y CA -1.327 56.798 58.100 0.041 0.000 1.239 337 Y CB 0.022 38.486 38.460 0.006 0.000 1.170 337 Y HN -0.054 nan 8.280 nan 0.000 0.515 338 N N 7.914 126.318 118.700 -0.492 0.000 2.424 338 N HA 0.438 4.680 4.740 -0.831 0.000 0.271 338 N C -3.000 172.057 175.510 -0.756 0.000 0.985 338 N CA -2.342 50.429 53.050 -0.466 0.000 0.921 338 N CB 1.219 39.625 38.487 -0.134 0.000 1.149 338 N HN 0.367 nan 8.380 nan 0.000 0.492 339 P HA 0.057 nan 4.420 nan 0.000 0.271 339 P C -0.887 176.311 177.300 -0.170 0.000 1.216 339 P CA -0.152 62.660 63.100 -0.479 0.000 0.771 339 P CB 0.435 31.932 31.700 -0.338 0.000 0.864 340 D N 2.832 123.180 120.400 -0.087 0.000 2.346 340 D HA 0.029 4.171 4.640 -0.831 0.000 0.260 340 D C 0.435 176.690 176.300 -0.074 0.000 1.252 340 D CA 0.298 54.265 54.000 -0.054 0.000 0.895 340 D CB 0.287 41.070 40.800 -0.029 0.000 1.097 340 D HN 0.282 nan 8.370 nan 0.000 0.489 341 L N 3.110 124.297 121.223 -0.060 0.000 2.667 341 L HA 0.033 3.875 4.340 -0.831 0.000 0.232 341 L C 2.152 178.934 176.870 -0.146 0.000 1.138 341 L CA 0.085 54.864 54.840 -0.102 0.000 0.921 341 L CB -0.051 42.013 42.059 0.008 0.000 1.180 341 L HN 0.429 nan 8.230 nan 0.000 0.487 342 T N -3.267 111.219 114.554 -0.113 0.000 2.833 342 T HA -0.117 3.735 4.350 -0.831 0.000 0.269 342 T C 2.027 176.641 174.700 -0.144 0.000 1.054 342 T CA 1.097 63.144 62.100 -0.089 0.000 1.135 342 T CB -0.492 68.341 68.868 -0.058 0.000 0.869 342 T HN 0.379 nan 8.240 nan 0.000 0.466 343 G N 1.840 110.510 108.800 -0.217 0.000 2.450 343 G HA2 -0.096 3.366 3.960 -0.831 0.000 0.220 343 G HA3 -0.096 3.366 3.960 -0.831 0.000 0.220 343 G C 1.468 176.182 174.900 -0.310 0.000 1.130 343 G CA 0.789 45.735 45.100 -0.256 0.000 0.760 343 G HN 0.552 nan 8.290 nan 0.000 0.557 344 L N 0.488 121.444 121.223 -0.445 0.000 2.201 344 L HA 0.051 3.892 4.340 -0.831 0.000 0.212 344 L C 3.221 179.758 176.870 -0.554 0.000 1.105 344 L CA 0.753 55.202 54.840 -0.651 0.000 0.775 344 L CB -0.258 41.141 42.059 -1.101 0.000 0.913 344 L HN 0.279 nan 8.230 nan 0.000 0.440 345 A N 0.143 122.813 122.820 -0.249 0.000 2.119 345 A HA -0.048 3.773 4.320 -0.831 0.000 0.217 345 A C 1.766 179.359 177.584 0.015 0.000 1.153 345 A CA 1.054 53.119 52.037 0.046 0.000 0.692 345 A CB -0.710 18.356 19.000 0.110 0.000 0.799 345 A HN 0.428 nan 8.150 nan 0.000 0.458 346 E N 1.064 121.236 120.200 -0.047 0.000 2.778 346 E HA 0.067 3.919 4.350 -0.831 0.000 0.318 346 E C -0.064 176.539 176.600 0.005 0.000 1.309 346 E CA 0.326 56.720 56.400 -0.009 0.000 1.419 346 E CB -1.902 27.782 29.700 -0.027 0.000 1.150 346 E HN 0.817 nan 8.360 nan 0.000 0.492 347 N N -0.641 118.077 118.700 0.031 0.000 2.389 347 N HA 0.369 4.611 4.740 -0.831 0.000 0.237 347 N C 0.200 175.728 175.510 0.030 0.000 1.148 347 N CA 0.322 53.397 53.050 0.043 0.000 0.854 347 N CB 0.582 39.115 38.487 0.077 0.000 1.115 347 N HN 0.556 nan 8.380 nan 0.000 0.492 348 L N -0.217 121.033 121.223 0.045 0.000 2.370 348 L HA 0.677 4.519 4.340 -0.831 0.000 0.266 348 L C -0.058 176.878 176.870 0.110 0.000 1.002 348 L CA -1.113 53.719 54.840 -0.014 0.000 0.818 348 L CB -0.382 41.679 42.059 0.003 0.000 1.325 348 L HN 0.265 nan 8.230 nan 0.000 0.418 349 Y N 0.000 120.310 120.300 0.017 0.000 2.660 349 Y HA 0.000 4.051 4.550 -0.832 0.000 0.201 349 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 349 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 349 Y HN 0.000 nan 8.280 nan 0.000 0.758