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 3gqt_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATFHWDDPLL LDQQLADDER MVRDAAHAYA QGKLAPRVTE AFRHETTDAA DATA SEQUENCE IFREMGEIGL LGPTIPEQYG GPGLDYVSYG LIAREVERVD SGYRSMMSVQ DATA SEQUENCE SSLVMVPIFE FGSDAQKEKY LPKLATGEWI GCFGLTEPXX XXXXXXMVTR DATA SEQUENCE ARKVPGGYSL SGSKMWITNS PIADVFVVWA KLDXXXXDEI RGFILEKGCK DATA SEQUENCE GLSAPAIHGK VGLRASITGE IVLDEAFVPE ENILPHVKGL RGPFTCLNSA DATA SEQUENCE RYGIAWGALG AAESCWHIAR QYVLDRKQFG RPLAANQLIQ KKLADMQTEI DATA SEQUENCE TLGLQGVLRL GRMKDEGTAA VEITSIMKRN SCGKALDIAR LARDMLGXXX DATA SEQUENCE XXXXFGVARH LVNLEVVNTY EGTHDIHALI LGRAQTGIQA F 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.653 177.584 0.115 0.000 1.274 4 A CA 0.000 52.088 52.037 0.084 0.000 0.836 4 A CB 0.000 19.037 19.000 0.062 0.000 0.831 5 T N 0.081 114.726 114.554 0.152 0.000 2.824 5 T HA 0.594 4.942 4.350 -0.003 0.000 0.280 5 T C -0.910 173.966 174.700 0.294 0.000 0.995 5 T CA -0.441 61.761 62.100 0.170 0.000 1.009 5 T CB 0.327 69.254 68.868 0.099 0.000 0.955 5 T HN 0.474 nan 8.240 nan 0.000 0.452 6 F N 4.763 124.768 119.950 0.092 0.000 2.420 6 F HA 0.393 4.919 4.527 -0.003 0.000 0.352 6 F C -0.121 175.743 175.800 0.106 0.000 1.108 6 F CA -0.600 57.486 58.000 0.144 0.000 1.162 6 F CB 0.465 39.537 39.000 0.120 0.000 1.118 6 F HN 0.700 nan 8.300 nan 0.000 0.510 7 H N 7.336 126.068 119.070 -0.563 0.000 2.690 7 H HA 0.064 4.618 4.556 -0.003 0.000 0.280 7 H C 0.622 175.355 175.328 -0.991 0.000 1.138 7 H CA -0.914 54.762 56.048 -0.621 0.000 1.241 7 H CB 0.152 29.676 29.762 -0.398 0.000 1.394 7 H HN 0.766 nan 8.280 nan 0.000 0.489 8 W N 3.455 124.308 121.300 -0.745 0.000 2.350 8 W HA -0.156 4.502 4.660 -0.004 0.000 0.289 8 W C 0.132 176.593 176.519 -0.097 0.000 1.215 8 W CA 1.302 58.356 57.345 -0.486 0.000 1.236 8 W CB -0.194 29.221 29.460 -0.075 0.000 1.130 8 W HN 0.519 nan 8.180 nan 0.000 0.541 9 D N -0.178 119.508 120.400 -1.191 0.000 2.349 9 D HA -0.062 4.576 4.640 -0.003 0.000 0.215 9 D C -0.208 175.923 176.300 -0.282 0.000 1.016 9 D CA 0.489 53.883 54.000 -1.011 0.000 0.870 9 D CB -0.495 39.271 40.800 -1.723 0.000 0.917 9 D HN 0.115 nan 8.370 nan 0.000 0.524 10 D N -0.463 119.797 120.400 -0.232 0.000 3.285 10 D HA 0.179 4.817 4.640 -0.003 0.000 0.273 10 D C -2.160 174.075 176.300 -0.109 0.000 1.295 10 D CA -1.435 52.498 54.000 -0.111 0.000 0.762 10 D CB 1.148 41.856 40.800 -0.153 0.000 1.379 10 D HN -0.212 nan 8.370 nan 0.000 0.612 11 P HA -0.014 nan 4.420 nan 0.000 0.218 11 P C 1.226 178.564 177.300 0.062 0.000 1.149 11 P CA 0.834 63.951 63.100 0.027 0.000 0.817 11 P CB 0.295 32.135 31.700 0.232 0.000 0.785 12 L N -1.240 119.997 121.223 0.024 0.000 2.653 12 L HA 0.190 4.528 4.340 -0.003 0.000 0.231 12 L C 0.339 177.185 176.870 -0.040 0.000 1.153 12 L CA -0.206 54.640 54.840 0.009 0.000 0.933 12 L CB -0.616 41.451 42.059 0.013 0.000 1.175 12 L HN -0.107 nan 8.230 nan 0.000 0.473 13 L N 0.017 121.179 121.223 -0.101 0.000 3.677 13 L HA -0.266 4.072 4.340 -0.003 0.000 0.464 13 L C 1.544 178.364 176.870 -0.084 0.000 1.278 13 L CA -0.239 54.507 54.840 -0.158 0.000 0.806 13 L CB -1.242 40.701 42.059 -0.193 0.000 1.610 13 L HN 0.306 nan 8.230 nan 0.000 0.867 14 L N 0.814 122.007 121.223 -0.051 0.000 2.043 14 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 14 L C 2.043 178.910 176.870 -0.006 0.000 1.075 14 L CA 2.700 57.536 54.840 -0.005 0.000 0.752 14 L CB -0.244 41.829 42.059 0.024 0.000 0.891 14 L HN 0.527 nan 8.230 nan 0.000 0.432 15 D N -1.198 119.179 120.400 -0.039 0.000 2.190 15 D HA -0.266 4.372 4.640 -0.003 0.000 0.200 15 D C 2.039 178.316 176.300 -0.039 0.000 0.992 15 D CA 1.235 55.209 54.000 -0.043 0.000 0.854 15 D CB 0.035 40.788 40.800 -0.079 0.000 0.936 15 D HN 0.412 nan 8.370 nan 0.000 0.462 16 Q N -0.712 119.057 119.800 -0.052 0.000 2.451 16 Q HA 0.140 4.479 4.340 -0.003 0.000 0.206 16 Q C 1.323 177.314 176.000 -0.015 0.000 0.947 16 Q CA 0.471 56.251 55.803 -0.040 0.000 0.937 16 Q CB 0.332 29.035 28.738 -0.058 0.000 1.025 16 Q HN 0.443 nan 8.270 nan 0.000 0.511 17 Q N -0.866 118.934 119.800 0.000 0.000 2.319 17 Q HA 0.209 4.547 4.340 -0.003 0.000 0.202 17 Q C -0.425 175.596 176.000 0.035 0.000 0.896 17 Q CA -0.040 55.775 55.803 0.019 0.000 0.942 17 Q CB 0.732 29.488 28.738 0.029 0.000 1.083 17 Q HN 0.255 nan 8.270 nan 0.000 0.510 18 L N 0.824 122.064 121.223 0.028 0.000 2.334 18 L HA 0.510 4.848 4.340 -0.003 0.000 0.277 18 L C 0.174 177.053 176.870 0.015 0.000 1.075 18 L CA -1.002 53.858 54.840 0.032 0.000 0.804 18 L CB 0.978 43.053 42.059 0.027 0.000 1.174 18 L HN 0.013 nan 8.230 nan 0.000 0.438 19 A N 1.496 124.325 122.820 0.016 0.000 2.406 19 A HA 0.081 4.400 4.320 -0.003 0.000 0.243 19 A C 0.829 178.412 177.584 -0.003 0.000 1.082 19 A CA -0.373 51.667 52.037 0.006 0.000 0.786 19 A CB 0.182 19.186 19.000 0.007 0.000 1.029 19 A HN 0.866 nan 8.150 nan 0.000 0.495 20 D N 0.785 121.180 120.400 -0.007 0.000 2.123 20 D HA -0.190 4.448 4.640 -0.003 0.000 0.196 20 D C 1.220 177.511 176.300 -0.015 0.000 0.992 20 D CA 2.079 56.072 54.000 -0.012 0.000 0.833 20 D CB -0.267 40.526 40.800 -0.011 0.000 0.954 20 D HN 0.779 nan 8.370 nan 0.000 0.455 21 D N 0.837 121.227 120.400 -0.016 0.000 2.183 21 D HA -0.128 4.510 4.640 -0.003 0.000 0.203 21 D C 1.702 177.986 176.300 -0.026 0.000 0.969 21 D CA 0.717 54.704 54.000 -0.022 0.000 0.842 21 D CB -0.706 40.079 40.800 -0.025 0.000 0.957 21 D HN 0.290 nan 8.370 nan 0.000 0.484 22 E N 0.430 120.617 120.200 -0.022 0.000 2.051 22 E HA -0.087 4.261 4.350 -0.003 0.000 0.192 22 E C 2.212 178.794 176.600 -0.030 0.000 0.991 22 E CA 0.732 57.114 56.400 -0.029 0.000 0.799 22 E CB -0.065 29.626 29.700 -0.015 0.000 0.748 22 E HN 0.235 nan 8.360 nan 0.000 0.449 23 R N 0.535 121.022 120.500 -0.021 0.000 2.127 23 R HA -0.144 4.194 4.340 -0.003 0.000 0.238 23 R C 2.590 178.876 176.300 -0.024 0.000 1.134 23 R CA 1.740 57.826 56.100 -0.023 0.000 0.975 23 R CB -0.391 29.896 30.300 -0.022 0.000 0.865 23 R HN 0.368 nan 8.270 nan 0.000 0.447 24 M N -0.433 119.154 119.600 -0.022 0.000 2.388 24 M HA -0.007 4.471 4.480 -0.003 0.000 0.265 24 M C 1.701 177.992 176.300 -0.016 0.000 1.088 24 M CA 1.350 56.640 55.300 -0.017 0.000 1.134 24 M CB 0.042 32.632 32.600 -0.017 0.000 1.384 24 M HN -0.143 nan 8.290 nan 0.000 0.447 25 V N 1.618 121.517 119.914 -0.026 0.000 2.287 25 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 25 V C 2.827 178.911 176.094 -0.016 0.000 1.053 25 V CA 2.432 64.714 62.300 -0.029 0.000 1.027 25 V CB -1.165 30.630 31.823 -0.047 0.000 0.646 25 V HN 0.613 nan 8.190 nan 0.000 0.447 26 R N 0.021 120.508 120.500 -0.022 0.000 2.081 26 R HA -0.188 4.150 4.340 -0.003 0.000 0.235 26 R C 2.040 178.360 176.300 0.033 0.000 1.131 26 R CA 2.071 58.167 56.100 -0.007 0.000 0.960 26 R CB -0.395 29.892 30.300 -0.022 0.000 0.856 26 R HN 0.521 nan 8.270 nan 0.000 0.436 27 D N 0.417 120.826 120.400 0.015 0.000 2.117 27 D HA -0.113 4.525 4.640 -0.003 0.000 0.198 27 D C 1.788 178.136 176.300 0.080 0.000 0.982 27 D CA 1.466 55.486 54.000 0.033 0.000 0.828 27 D CB -0.344 40.457 40.800 0.003 0.000 0.967 27 D HN 0.354 nan 8.370 nan 0.000 0.464 28 A N 1.217 124.067 122.820 0.050 0.000 1.892 28 A HA -0.144 4.175 4.320 -0.003 0.000 0.218 28 A C 2.329 179.970 177.584 0.096 0.000 1.188 28 A CA 2.679 54.749 52.037 0.055 0.000 0.631 28 A CB -0.817 18.192 19.000 0.015 0.000 0.822 28 A HN 0.260 nan 8.150 nan 0.000 0.447 29 A N -1.394 121.480 122.820 0.091 0.000 1.897 29 A HA -0.103 4.215 4.320 -0.003 0.000 0.215 29 A C 2.006 179.685 177.584 0.160 0.000 1.181 29 A CA 1.942 54.051 52.037 0.120 0.000 0.620 29 A CB -0.875 18.170 19.000 0.075 0.000 0.821 29 A HN 0.791 nan 8.150 nan 0.000 0.443 30 H N -0.025 119.075 119.070 0.050 0.000 2.319 30 H HA -0.014 4.540 4.556 -0.003 0.000 0.299 30 H C 2.184 177.530 175.328 0.030 0.000 1.092 30 H CA 2.087 58.157 56.048 0.036 0.000 1.302 30 H CB -0.175 29.601 29.762 0.022 0.000 1.373 30 H HN 0.397 nan 8.280 nan 0.000 0.497 31 A N -0.113 122.805 122.820 0.162 0.000 1.908 31 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 31 A C 2.354 179.950 177.584 0.019 0.000 1.181 31 A CA 1.692 53.779 52.037 0.083 0.000 0.627 31 A CB -1.422 17.640 19.000 0.105 0.000 0.818 31 A HN 0.741 nan 8.150 nan 0.000 0.445 32 Y N 0.406 120.683 120.300 -0.038 0.000 2.114 32 Y HA -0.093 4.455 4.550 -0.003 0.000 0.284 32 Y C 2.664 178.506 175.900 -0.097 0.000 1.143 32 Y CA 1.683 59.745 58.100 -0.063 0.000 1.135 32 Y CB -0.427 37.997 38.460 -0.059 0.000 0.980 32 Y HN 0.316 nan 8.280 nan 0.000 0.499 33 A N 0.323 122.997 122.820 -0.244 0.000 1.877 33 A HA -0.219 4.099 4.320 -0.003 0.000 0.216 33 A C 2.071 179.450 177.584 -0.341 0.000 1.186 33 A CA 1.865 53.701 52.037 -0.334 0.000 0.620 33 A CB -0.696 18.244 19.000 -0.101 0.000 0.822 33 A HN 0.575 nan 8.150 nan 0.000 0.443 34 Q N -0.628 118.984 119.800 -0.313 0.000 2.079 34 Q HA -0.085 4.254 4.340 -0.003 0.000 0.200 34 Q C 2.216 178.089 176.000 -0.213 0.000 0.974 34 Q CA 1.586 57.230 55.803 -0.265 0.000 0.840 34 Q CB -0.970 27.568 28.738 -0.333 0.000 0.898 34 Q HN 0.647 nan 8.270 nan 0.000 0.430 35 G N 0.762 109.431 108.800 -0.218 0.000 2.403 35 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 35 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 35 G C 1.589 176.360 174.900 -0.214 0.000 1.154 35 G CA 0.451 45.452 45.100 -0.165 0.000 0.784 35 G HN 0.141 nan 8.290 nan 0.000 0.538 36 K N -0.741 119.422 120.400 -0.395 0.000 2.436 36 K HA 0.362 4.680 4.320 -0.003 0.000 0.198 36 K C 2.284 178.628 176.600 -0.428 0.000 1.174 36 K CA -0.051 55.988 56.287 -0.413 0.000 0.951 36 K CB 0.339 32.513 32.500 -0.544 0.000 1.040 36 K HN 0.280 nan 8.250 nan 0.000 0.536 37 L N 0.311 121.221 121.223 -0.522 0.000 2.221 37 L HA 0.134 4.472 4.340 -0.003 0.000 0.202 37 L C 2.466 179.254 176.870 -0.137 0.000 1.074 37 L CA 0.773 55.362 54.840 -0.419 0.000 0.795 37 L CB -0.512 41.228 42.059 -0.532 0.000 0.960 37 L HN -0.028 nan 8.230 nan 0.000 0.458 38 A N 1.081 123.825 122.820 -0.126 0.000 1.917 38 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 38 A C -0.110 177.461 177.584 -0.023 0.000 1.182 38 A CA 1.829 53.840 52.037 -0.044 0.000 0.633 38 A CB -1.815 17.146 19.000 -0.065 0.000 0.819 38 A HN 0.307 nan 8.150 nan 0.000 0.448 39 P HA -0.063 nan 4.420 nan 0.000 0.225 39 P C 1.269 178.575 177.300 0.010 0.000 1.156 39 P CA 0.788 63.875 63.100 -0.021 0.000 0.787 39 P CB -0.015 31.663 31.700 -0.036 0.000 0.802 40 R N -0.851 119.662 120.500 0.021 0.000 2.173 40 R HA 0.083 4.421 4.340 -0.003 0.000 0.208 40 R C 2.121 178.508 176.300 0.145 0.000 1.035 40 R CA 0.407 56.554 56.100 0.079 0.000 1.004 40 R CB -1.237 29.108 30.300 0.075 0.000 0.917 40 R HN 0.093 nan 8.270 nan 0.000 0.462 41 V N 1.366 121.381 119.914 0.169 0.000 2.407 41 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 41 V C 1.844 177.988 176.094 0.083 0.000 1.055 41 V CA 2.197 64.603 62.300 0.176 0.000 1.049 41 V CB -0.284 31.630 31.823 0.151 0.000 0.662 41 V HN 0.314 nan 8.190 nan 0.000 0.455 42 T N -0.112 114.467 114.554 0.042 0.000 2.652 42 T HA -0.182 4.166 4.350 -0.003 0.000 0.267 42 T C 1.839 176.572 174.700 0.055 0.000 1.039 42 T CA 1.842 63.953 62.100 0.019 0.000 1.153 42 T CB -0.262 68.605 68.868 -0.002 0.000 0.863 42 T HN 0.516 nan 8.240 nan 0.000 0.428 43 E N 0.870 121.110 120.200 0.067 0.000 2.107 43 E HA 0.030 4.378 4.350 -0.003 0.000 0.191 43 E C 2.582 179.245 176.600 0.105 0.000 0.982 43 E CA 0.975 57.424 56.400 0.081 0.000 0.809 43 E CB -0.454 29.328 29.700 0.137 0.000 0.756 43 E HN 0.479 nan 8.360 nan 0.000 0.459 44 A N 0.927 123.827 122.820 0.133 0.000 1.883 44 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 44 A C 2.101 179.741 177.584 0.093 0.000 1.186 44 A CA 1.340 53.459 52.037 0.138 0.000 0.624 44 A CB -0.863 18.252 19.000 0.192 0.000 0.822 44 A HN 0.275 nan 8.150 nan 0.000 0.444 45 F N 0.505 120.418 119.950 -0.062 0.000 2.075 45 F HA -0.168 4.358 4.527 -0.003 0.000 0.297 45 F C 2.459 178.199 175.800 -0.100 0.000 1.113 45 F CA 2.158 60.100 58.000 -0.097 0.000 1.218 45 F CB -0.277 38.642 39.000 -0.135 0.000 0.984 45 F HN 0.236 nan 8.300 nan 0.000 0.472 46 R N -0.593 119.943 120.500 0.059 0.000 2.103 46 R HA -0.225 4.113 4.340 -0.003 0.000 0.242 46 R C 1.242 177.337 176.300 -0.341 0.000 1.142 46 R CA 2.440 58.432 56.100 -0.180 0.000 0.960 46 R CB -0.708 29.397 30.300 -0.325 0.000 0.858 46 R HN 0.491 nan 8.270 nan 0.000 0.439 47 H N -0.991 118.073 119.070 -0.009 0.000 2.594 47 H HA 0.227 4.781 4.556 -0.003 0.000 0.279 47 H C -0.448 174.854 175.328 -0.044 0.000 1.042 47 H CA 0.100 56.132 56.048 -0.026 0.000 1.177 47 H CB 0.693 30.453 29.762 -0.003 0.000 1.524 47 H HN 0.306 nan 8.280 nan 0.000 0.537 48 E N 1.756 121.951 120.200 -0.008 0.000 2.389 48 E HA -0.163 4.185 4.350 -0.003 0.000 0.243 48 E C -0.431 176.208 176.600 0.065 0.000 1.154 48 E CA 0.445 56.837 56.400 -0.014 0.000 0.723 48 E CB -0.763 28.931 29.700 -0.010 0.000 1.261 48 E HN 0.558 nan 8.360 nan 0.000 0.390 49 T N -1.634 112.974 114.554 0.090 0.000 2.832 49 T HA 0.313 4.661 4.350 -0.003 0.000 0.296 49 T C 0.420 175.195 174.700 0.125 0.000 0.968 49 T CA -0.466 61.698 62.100 0.107 0.000 1.107 49 T CB 1.548 70.489 68.868 0.122 0.000 0.916 49 T HN 0.045 nan 8.240 nan 0.000 0.517 50 T N 4.109 118.739 114.554 0.126 0.000 2.834 50 T HA 0.290 4.638 4.350 -0.003 0.000 0.298 50 T C -0.358 174.431 174.700 0.149 0.000 0.966 50 T CA -0.146 62.042 62.100 0.147 0.000 1.141 50 T CB 0.307 69.258 68.868 0.138 0.000 0.905 50 T HN 0.743 nan 8.240 nan 0.000 0.535 51 D N 1.294 121.802 120.400 0.180 0.000 2.855 51 D HA 0.489 5.127 4.640 -0.003 0.000 0.241 51 D C -0.060 176.369 176.300 0.214 0.000 1.277 51 D CA -0.682 53.421 54.000 0.171 0.000 0.918 51 D CB 1.503 42.397 40.800 0.155 0.000 1.462 51 D HN 0.468 nan 8.370 nan 0.000 0.559 52 A N 2.523 125.478 122.820 0.224 0.000 2.348 52 A HA 0.437 4.755 4.320 -0.003 0.000 0.224 52 A C 1.736 179.498 177.584 0.297 0.000 1.227 52 A CA 0.811 53.057 52.037 0.349 0.000 0.885 52 A CB 0.154 19.320 19.000 0.277 0.000 0.933 52 A HN 0.529 nan 8.150 nan 0.000 0.506 53 A N 0.666 123.588 122.820 0.170 0.000 1.972 53 A HA -0.103 4.215 4.320 -0.003 0.000 0.219 53 A C 1.839 179.478 177.584 0.093 0.000 1.169 53 A CA 1.541 53.651 52.037 0.122 0.000 0.635 53 A CB -0.635 18.417 19.000 0.086 0.000 0.810 53 A HN 0.503 nan 8.150 nan 0.000 0.446 54 I N -1.503 119.088 120.570 0.034 0.000 2.248 54 I HA -0.310 3.858 4.170 -0.003 0.000 0.248 54 I C 2.153 178.160 176.117 -0.185 0.000 1.107 54 I CA 1.541 62.782 61.300 -0.098 0.000 1.373 54 I CB -0.519 37.329 38.000 -0.253 0.000 1.055 54 I HN 0.330 nan 8.210 nan 0.000 0.418 55 F N 0.411 120.380 119.950 0.033 0.000 2.146 55 F HA -0.136 4.389 4.527 -0.003 0.000 0.298 55 F C 2.736 178.526 175.800 -0.017 0.000 1.096 55 F CA 1.545 59.552 58.000 0.012 0.000 1.275 55 F CB -0.630 38.394 39.000 0.041 0.000 1.008 55 F HN -0.084 nan 8.300 nan 0.000 0.480 56 R N 0.882 121.488 120.500 0.176 0.000 2.091 56 R HA -0.182 4.156 4.340 -0.003 0.000 0.238 56 R C 1.929 178.233 176.300 0.006 0.000 1.136 56 R CA 2.047 58.199 56.100 0.087 0.000 0.959 56 R CB -0.331 30.023 30.300 0.090 0.000 0.856 56 R HN 0.341 nan 8.270 nan 0.000 0.437 57 E N 0.242 120.428 120.200 -0.023 0.000 2.028 57 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 57 E C 2.184 178.583 176.600 -0.334 0.000 0.988 57 E CA 1.798 58.131 56.400 -0.112 0.000 0.799 57 E CB -0.156 29.558 29.700 0.023 0.000 0.755 57 E HN 0.398 nan 8.360 nan 0.000 0.447 58 M N 0.458 119.796 119.600 -0.437 0.000 2.213 58 M HA -0.076 4.402 4.480 -0.003 0.000 0.263 58 M C 2.430 178.593 176.300 -0.229 0.000 1.062 58 M CA 1.425 56.446 55.300 -0.465 0.000 1.105 58 M CB -0.368 32.006 32.600 -0.376 0.000 1.385 58 M HN 0.220 nan 8.290 nan 0.000 0.417 59 G N 0.025 108.754 108.800 -0.118 0.000 2.402 59 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.216 59 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.216 59 G C 1.325 176.179 174.900 -0.078 0.000 1.162 59 G CA 0.866 45.929 45.100 -0.062 0.000 0.777 59 G HN 0.557 nan 8.290 nan 0.000 0.539 60 E N 0.640 120.791 120.200 -0.083 0.000 2.118 60 E HA -0.137 4.211 4.350 -0.003 0.000 0.195 60 E C 2.281 178.831 176.600 -0.083 0.000 0.992 60 E CA 1.199 57.557 56.400 -0.070 0.000 0.804 60 E CB -0.235 29.431 29.700 -0.055 0.000 0.741 60 E HN 0.653 nan 8.360 nan 0.000 0.458 61 I N -3.582 116.914 120.570 -0.123 0.000 3.875 61 I HA 0.393 4.561 4.170 -0.003 0.000 0.329 61 I C 1.017 177.073 176.117 -0.101 0.000 1.295 61 I CA 0.393 61.628 61.300 -0.108 0.000 1.129 61 I CB 0.228 38.156 38.000 -0.119 0.000 1.008 61 I HN 0.160 nan 8.210 nan 0.000 0.413 62 G N 2.415 111.155 108.800 -0.101 0.000 2.198 62 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.257 62 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.257 62 G C 0.385 175.226 174.900 -0.098 0.000 1.042 62 G CA 0.446 45.491 45.100 -0.092 0.000 0.791 62 G HN 0.510 nan 8.290 nan 0.000 0.502 63 L N -0.859 120.294 121.223 -0.116 0.000 2.592 63 L HA 0.371 4.709 4.340 -0.003 0.000 0.227 63 L C 1.197 178.019 176.870 -0.080 0.000 1.127 63 L CA 0.059 54.839 54.840 -0.100 0.000 0.884 63 L CB 0.032 42.014 42.059 -0.129 0.000 1.065 63 L HN 0.210 nan 8.230 nan 0.000 0.457 64 L N 0.391 121.567 121.223 -0.078 0.000 2.289 64 L HA 0.470 4.808 4.340 -0.003 0.000 0.285 64 L C 0.928 177.740 176.870 -0.098 0.000 1.049 64 L CA -0.429 54.379 54.840 -0.053 0.000 0.804 64 L CB 1.289 43.349 42.059 0.002 0.000 1.195 64 L HN 0.193 nan 8.230 nan 0.000 0.428 65 G N 3.821 112.536 108.800 -0.142 0.000 2.372 65 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.297 65 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.297 65 G C -1.603 173.133 174.900 -0.272 0.000 1.005 65 G CA -0.423 44.542 45.100 -0.225 0.000 1.173 65 G HN 0.564 nan 8.290 nan 0.000 0.511 66 P HA -0.183 nan 4.420 nan 0.000 0.216 66 P C 2.013 179.133 177.300 -0.301 0.000 1.154 66 P CA 2.333 65.279 63.100 -0.256 0.000 0.865 66 P CB -0.200 31.373 31.700 -0.210 0.000 0.789 67 T N -4.261 110.049 114.554 -0.407 0.000 3.129 67 T HA 0.101 4.449 4.350 -0.003 0.000 0.251 67 T C 0.904 175.328 174.700 -0.460 0.000 1.117 67 T CA -0.152 61.681 62.100 -0.444 0.000 1.034 67 T CB -0.544 67.966 68.868 -0.596 0.000 0.968 67 T HN -0.164 nan 8.240 nan 0.000 0.526 68 I N 3.538 123.843 120.570 -0.441 0.000 2.496 68 I HA 0.317 4.486 4.170 -0.003 0.000 0.285 68 I C -2.281 173.609 176.117 -0.379 0.000 1.080 68 I CA -3.238 57.736 61.300 -0.545 0.000 1.404 68 I CB 0.267 38.039 38.000 -0.379 0.000 1.403 68 I HN 0.017 nan 8.210 nan 0.000 0.539 69 P HA 0.116 nan 4.420 nan 0.000 0.270 69 P C 0.547 177.778 177.300 -0.116 0.000 1.223 69 P CA -0.210 62.779 63.100 -0.186 0.000 0.785 69 P CB 0.635 32.284 31.700 -0.085 0.000 0.923 70 E N 0.377 120.511 120.200 -0.110 0.000 2.204 70 E HA -0.262 4.086 4.350 -0.003 0.000 0.195 70 E C 1.797 178.322 176.600 -0.125 0.000 0.990 70 E CA 0.756 57.095 56.400 -0.102 0.000 0.821 70 E CB -0.198 29.447 29.700 -0.092 0.000 0.750 70 E HN 0.569 nan 8.360 nan 0.000 0.477 71 Q N 0.098 119.788 119.800 -0.184 0.000 2.197 71 Q HA -0.207 4.131 4.340 -0.003 0.000 0.207 71 Q C 0.602 176.328 176.000 -0.457 0.000 0.984 71 Q CA 1.410 56.999 55.803 -0.357 0.000 0.869 71 Q CB 0.064 28.499 28.738 -0.506 0.000 0.906 71 Q HN 0.406 nan 8.270 nan 0.000 0.426 72 Y N -1.676 118.610 120.300 -0.024 0.000 2.636 72 Y HA 0.355 4.903 4.550 -0.003 0.000 0.260 72 Y C 1.160 177.028 175.900 -0.054 0.000 1.177 72 Y CA 0.235 58.326 58.100 -0.016 0.000 1.209 72 Y CB 1.168 39.651 38.460 0.038 0.000 1.166 72 Y HN 0.258 nan 8.280 nan 0.000 0.531 73 G N -0.651 108.158 108.800 0.016 0.000 2.213 73 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.236 73 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.236 73 G C 0.844 175.715 174.900 -0.048 0.000 0.991 73 G CA -0.241 44.844 45.100 -0.025 0.000 0.629 73 G HN 0.726 nan 8.290 nan 0.000 0.517 74 G N 0.482 109.250 108.800 -0.055 0.000 2.636 74 G HA2 0.508 4.466 3.960 -0.003 0.000 0.246 74 G HA3 0.508 4.466 3.960 -0.003 0.000 0.246 74 G C -0.444 174.390 174.900 -0.109 0.000 1.216 74 G CA -0.012 45.026 45.100 -0.104 0.000 0.854 74 G HN 0.180 nan 8.290 nan 0.000 0.572 75 P HA 0.075 nan 4.420 nan 0.000 0.245 75 P C 1.070 178.298 177.300 -0.119 0.000 1.206 75 P CA 0.838 63.872 63.100 -0.109 0.000 0.781 75 P CB 0.361 31.998 31.700 -0.104 0.000 0.994 76 G N 0.488 109.197 108.800 -0.151 0.000 2.323 76 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.292 76 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.292 76 G C -0.071 174.742 174.900 -0.145 0.000 1.040 76 G CA 0.041 45.047 45.100 -0.156 0.000 0.942 76 G HN 0.287 nan 8.290 nan 0.000 0.506 77 L N -0.539 120.586 121.223 -0.164 0.000 2.472 77 L HA 0.697 5.035 4.340 -0.003 0.000 0.256 77 L C 0.836 177.597 176.870 -0.182 0.000 1.111 77 L CA -0.837 53.918 54.840 -0.142 0.000 0.800 77 L CB 0.426 42.413 42.059 -0.120 0.000 1.286 77 L HN 0.382 nan 8.230 nan 0.000 0.479 78 D N -2.407 117.912 120.400 -0.135 0.000 2.494 78 D HA 0.115 4.753 4.640 -0.003 0.000 0.259 78 D C 0.552 176.781 176.300 -0.118 0.000 1.109 78 D CA -0.357 53.551 54.000 -0.152 0.000 1.040 78 D CB 0.382 41.151 40.800 -0.051 0.000 1.175 78 D HN 0.348 nan 8.370 nan 0.000 0.584 79 Y N -0.457 119.853 120.300 0.016 0.000 2.224 79 Y HA -0.104 4.444 4.550 -0.002 0.000 0.289 79 Y C 2.408 178.407 175.900 0.165 0.000 1.146 79 Y CA 0.970 59.109 58.100 0.066 0.000 1.182 79 Y CB -0.506 37.865 38.460 -0.148 0.000 0.983 79 Y HN 0.182 nan 8.280 nan 0.000 0.524 80 V N -1.176 118.880 119.914 0.238 0.000 2.343 80 V HA -0.307 3.811 4.120 -0.003 0.000 0.247 80 V C 2.295 178.294 176.094 -0.158 0.000 1.051 80 V CA 2.110 64.471 62.300 0.102 0.000 1.036 80 V CB -0.907 30.995 31.823 0.132 0.000 0.654 80 V HN 0.337 nan 8.190 nan 0.000 0.451 81 S N -1.418 114.241 115.700 -0.069 0.000 2.359 81 S HA -0.260 4.208 4.470 -0.003 0.000 0.224 81 S C 1.808 176.355 174.600 -0.088 0.000 1.035 81 S CA 1.994 60.133 58.200 -0.102 0.000 1.018 81 S CB -0.535 62.628 63.200 -0.061 0.000 0.876 81 S HN 0.725 nan 8.310 nan 0.000 0.448 82 Y N 1.947 122.159 120.300 -0.147 0.000 2.114 82 Y HA -0.243 4.305 4.550 -0.003 0.000 0.282 82 Y C 2.514 178.255 175.900 -0.265 0.000 1.165 82 Y CA 1.106 59.141 58.100 -0.108 0.000 1.148 82 Y CB -0.726 37.770 38.460 0.059 0.000 0.972 82 Y HN 0.340 nan 8.280 nan 0.000 0.504 83 G N 0.528 108.935 108.800 -0.655 0.000 2.446 83 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.217 83 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.217 83 G C 1.559 175.688 174.900 -1.285 0.000 1.168 83 G CA 1.265 45.353 45.100 -1.686 0.000 0.771 83 G HN 0.439 nan 8.290 nan 0.000 0.551 84 L N 0.041 120.611 121.223 -1.089 0.000 2.042 84 L HA -0.056 4.282 4.340 -0.003 0.000 0.210 84 L C 2.850 179.587 176.870 -0.222 0.000 1.076 84 L CA 0.737 55.252 54.840 -0.542 0.000 0.749 84 L CB -0.350 41.495 42.059 -0.357 0.000 0.893 84 L HN 0.208 nan 8.230 nan 0.000 0.432 85 I N -0.281 120.187 120.570 -0.169 0.000 2.179 85 I HA -0.299 3.870 4.170 -0.003 0.000 0.242 85 I C 2.810 178.916 176.117 -0.019 0.000 1.088 85 I CA 1.277 62.556 61.300 -0.036 0.000 1.357 85 I CB -0.542 37.478 38.000 0.033 0.000 1.051 85 I HN 0.195 nan 8.210 nan 0.000 0.409 86 A N 0.871 123.637 122.820 -0.090 0.000 1.883 86 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 86 A C 2.435 180.029 177.584 0.016 0.000 1.186 86 A CA 2.141 54.145 52.037 -0.056 0.000 0.624 86 A CB -0.765 18.110 19.000 -0.209 0.000 0.822 86 A HN 0.414 nan 8.150 nan 0.000 0.444 87 R N -0.471 120.048 120.500 0.032 0.000 2.083 87 R HA -0.182 4.156 4.340 -0.003 0.000 0.237 87 R C 1.833 178.191 176.300 0.097 0.000 1.137 87 R CA 1.855 58.023 56.100 0.113 0.000 0.951 87 R CB -0.249 30.190 30.300 0.232 0.000 0.851 87 R HN 0.453 nan 8.270 nan 0.000 0.434 88 E N 0.116 120.369 120.200 0.088 0.000 2.106 88 E HA -0.112 4.237 4.350 -0.003 0.000 0.192 88 E C 2.099 178.753 176.600 0.090 0.000 0.984 88 E CA 1.146 57.610 56.400 0.107 0.000 0.806 88 E CB -0.133 29.640 29.700 0.122 0.000 0.750 88 E HN 0.260 nan 8.360 nan 0.000 0.458 89 V N 1.018 120.991 119.914 0.097 0.000 2.379 89 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 89 V C 2.368 178.551 176.094 0.149 0.000 1.044 89 V CA 1.822 64.195 62.300 0.123 0.000 1.036 89 V CB -0.361 31.543 31.823 0.134 0.000 0.664 89 V HN 0.219 nan 8.190 nan 0.000 0.453 90 E N 0.213 120.491 120.200 0.129 0.000 2.208 90 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 90 E C 2.368 179.061 176.600 0.156 0.000 0.988 90 E CA 0.545 57.028 56.400 0.139 0.000 0.828 90 E CB -0.103 29.658 29.700 0.102 0.000 0.763 90 E HN 0.430 nan 8.360 nan 0.000 0.478 91 R N -0.040 120.525 120.500 0.109 0.000 2.154 91 R HA -0.180 4.158 4.340 -0.003 0.000 0.248 91 R C 1.778 178.184 176.300 0.176 0.000 1.155 91 R CA 1.652 57.804 56.100 0.087 0.000 0.979 91 R CB -0.050 30.290 30.300 0.066 0.000 0.869 91 R HN 0.133 nan 8.270 nan 0.000 0.452 92 V N -0.654 119.359 119.914 0.164 0.000 2.331 92 V HA 0.001 4.120 4.120 -0.003 0.000 0.242 92 V C 0.309 176.487 176.094 0.141 0.000 1.034 92 V CA 1.564 63.959 62.300 0.158 0.000 1.027 92 V CB -0.184 31.717 31.823 0.130 0.000 0.667 92 V HN 0.401 nan 8.190 nan 0.000 0.457 93 D N -2.860 117.640 120.400 0.167 0.000 2.812 93 D HA 0.256 4.894 4.640 -0.003 0.000 0.210 93 D C 0.539 176.874 176.300 0.059 0.000 1.260 93 D CA 0.020 54.017 54.000 -0.006 0.000 0.817 93 D CB 1.767 42.414 40.800 -0.254 0.000 1.694 93 D HN -0.099 nan 8.370 nan 0.000 0.530 94 S N 1.392 117.122 115.700 0.049 0.000 2.400 94 S HA -0.083 4.385 4.470 -0.003 0.000 0.232 94 S C 1.970 176.619 174.600 0.082 0.000 1.025 94 S CA 1.240 59.488 58.200 0.081 0.000 0.993 94 S CB -0.173 63.065 63.200 0.064 0.000 0.808 94 S HN 0.654 nan 8.310 nan 0.000 0.478 95 G N 0.232 109.029 108.800 -0.004 0.000 2.421 95 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.216 95 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.216 95 G C 1.125 176.061 174.900 0.059 0.000 1.171 95 G CA 0.674 45.766 45.100 -0.014 0.000 0.775 95 G HN 0.587 nan 8.290 nan 0.000 0.543 96 Y N 0.118 120.463 120.300 0.075 0.000 2.181 96 Y HA -0.082 4.466 4.550 -0.003 0.000 0.288 96 Y C 3.093 179.019 175.900 0.044 0.000 1.146 96 Y CA 0.927 59.050 58.100 0.038 0.000 1.164 96 Y CB -0.091 38.386 38.460 0.030 0.000 0.982 96 Y HN 0.021 nan 8.280 nan 0.000 0.515 97 R N 0.558 121.195 120.500 0.228 0.000 2.091 97 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 97 R C 2.417 178.813 176.300 0.160 0.000 1.136 97 R CA 1.604 57.805 56.100 0.167 0.000 0.959 97 R CB -0.753 29.632 30.300 0.142 0.000 0.856 97 R HN 0.228 nan 8.270 nan 0.000 0.437 98 S N 0.357 116.160 115.700 0.172 0.000 2.370 98 S HA -0.152 4.317 4.470 -0.003 0.000 0.226 98 S C 2.115 176.817 174.600 0.169 0.000 1.033 98 S CA 1.703 60.005 58.200 0.171 0.000 1.011 98 S CB -0.094 63.225 63.200 0.198 0.000 0.852 98 S HN 0.354 nan 8.310 nan 0.000 0.457 99 M N 0.425 120.132 119.600 0.177 0.000 2.080 99 M HA -0.132 4.346 4.480 -0.003 0.000 0.260 99 M C 2.466 178.888 176.300 0.203 0.000 1.068 99 M CA 1.876 57.301 55.300 0.208 0.000 1.109 99 M CB -0.445 32.186 32.600 0.051 0.000 1.342 99 M HN 0.434 nan 8.290 nan 0.000 0.405 100 M N -0.373 119.289 119.600 0.102 0.000 2.132 100 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 100 M C 2.099 178.496 176.300 0.161 0.000 1.065 100 M CA 1.685 57.052 55.300 0.111 0.000 1.122 100 M CB -0.118 32.531 32.600 0.081 0.000 1.365 100 M HN 0.164 nan 8.290 nan 0.000 0.411 101 S N 0.331 116.132 115.700 0.168 0.000 2.359 101 S HA -0.137 4.331 4.470 -0.003 0.000 0.224 101 S C 1.845 176.507 174.600 0.103 0.000 1.035 101 S CA 1.574 59.877 58.200 0.171 0.000 1.018 101 S CB -0.436 62.840 63.200 0.126 0.000 0.876 101 S HN 0.440 nan 8.310 nan 0.000 0.448 102 V N 1.437 121.412 119.914 0.101 0.000 2.255 102 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 102 V C 2.556 178.701 176.094 0.085 0.000 1.051 102 V CA 2.207 64.552 62.300 0.076 0.000 1.018 102 V CB -0.764 31.140 31.823 0.135 0.000 0.641 102 V HN 0.412 nan 8.190 nan 0.000 0.445 103 Q N 0.121 120.013 119.800 0.153 0.000 2.061 103 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 103 Q C 2.305 178.335 176.000 0.051 0.000 0.984 103 Q CA 2.571 58.454 55.803 0.133 0.000 0.846 103 Q CB -0.272 28.614 28.738 0.245 0.000 0.902 103 Q HN 0.679 nan 8.270 nan 0.000 0.421 104 S N -0.856 114.856 115.700 0.020 0.000 2.325 104 S HA -0.021 4.447 4.470 -0.003 0.000 0.214 104 S C 2.058 176.597 174.600 -0.102 0.000 1.031 104 S CA 1.076 59.219 58.200 -0.094 0.000 0.972 104 S CB -0.378 62.696 63.200 -0.210 0.000 0.908 104 S HN 0.316 nan 8.310 nan 0.000 0.453 105 S N 1.056 116.727 115.700 -0.047 0.000 2.446 105 S HA 0.264 4.732 4.470 -0.003 0.000 0.225 105 S C 1.526 176.066 174.600 -0.101 0.000 1.016 105 S CA 0.517 58.697 58.200 -0.033 0.000 0.943 105 S CB -0.109 63.136 63.200 0.075 0.000 0.786 105 S HN 0.287 nan 8.310 nan 0.000 0.508 106 L N 0.173 121.308 121.223 -0.147 0.000 2.616 106 L HA 0.249 4.587 4.340 -0.003 0.000 0.229 106 L C 1.171 178.059 176.870 0.030 0.000 1.110 106 L CA 0.128 54.772 54.840 -0.326 0.000 0.884 106 L CB 0.273 41.974 42.059 -0.597 0.000 1.115 106 L HN 0.165 nan 8.230 nan 0.000 0.481 107 V N -1.563 118.386 119.914 0.059 0.000 3.134 107 V HA 0.043 4.162 4.120 -0.003 0.000 0.222 107 V C 1.984 178.121 176.094 0.071 0.000 1.247 107 V CA 0.346 62.707 62.300 0.101 0.000 1.281 107 V CB 0.219 32.081 31.823 0.066 0.000 1.169 107 V HN 0.131 nan 8.190 nan 0.000 0.512 108 M N 0.116 119.738 119.600 0.037 0.000 2.132 108 M HA -0.131 4.347 4.480 -0.003 0.000 0.263 108 M C 2.199 178.519 176.300 0.033 0.000 1.065 108 M CA 1.611 56.925 55.300 0.023 0.000 1.122 108 M CB -0.389 32.196 32.600 -0.024 0.000 1.365 108 M HN 0.245 nan 8.290 nan 0.000 0.411 109 V N 1.204 121.124 119.914 0.010 0.000 2.255 109 V HA -0.191 3.928 4.120 -0.003 0.000 0.247 109 V C -0.523 175.568 176.094 -0.006 0.000 1.051 109 V CA 2.222 64.532 62.300 0.017 0.000 1.018 109 V CB -2.013 29.806 31.823 -0.006 0.000 0.641 109 V HN 0.292 nan 8.190 nan 0.000 0.445 110 P HA -0.143 nan 4.420 nan 0.000 0.216 110 P C 1.849 179.194 177.300 0.074 0.000 1.153 110 P CA 1.663 64.852 63.100 0.148 0.000 0.848 110 P CB -0.050 31.972 31.700 0.537 0.000 0.787 111 I N -1.408 119.207 120.570 0.075 0.000 2.163 111 I HA -0.258 3.910 4.170 -0.003 0.000 0.243 111 I C 2.549 178.661 176.117 -0.008 0.000 1.085 111 I CA 1.499 62.823 61.300 0.040 0.000 1.347 111 I CB -0.768 37.261 38.000 0.047 0.000 1.044 111 I HN -0.163 nan 8.210 nan 0.000 0.408 112 F N 1.945 121.801 119.950 -0.157 0.000 2.102 112 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 112 F C 2.539 178.205 175.800 -0.223 0.000 1.105 112 F CA 1.696 59.566 58.000 -0.216 0.000 1.239 112 F CB -0.190 38.698 39.000 -0.186 0.000 0.991 112 F HN 0.004 nan 8.300 nan 0.000 0.474 113 E N -0.659 119.264 120.200 -0.461 0.000 2.158 113 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 113 E C 1.611 177.918 176.600 -0.489 0.000 0.982 113 E CA 1.111 57.077 56.400 -0.723 0.000 0.823 113 E CB -0.299 28.701 29.700 -1.167 0.000 0.766 113 E HN 0.462 nan 8.360 nan 0.000 0.468 114 F N -0.479 119.469 119.950 -0.003 0.000 2.767 114 F HA 0.325 4.850 4.527 -0.004 0.000 0.323 114 F C 1.292 177.143 175.800 0.085 0.000 1.091 114 F CA -0.468 57.578 58.000 0.077 0.000 1.192 114 F CB -0.144 38.924 39.000 0.115 0.000 1.056 114 F HN -0.200 nan 8.300 nan 0.000 0.571 115 G N 0.591 109.481 108.800 0.150 0.000 2.537 115 G HA2 0.397 4.355 3.960 -0.003 0.000 0.273 115 G HA3 0.397 4.355 3.960 -0.003 0.000 0.273 115 G C 0.156 175.138 174.900 0.137 0.000 1.189 115 G CA -0.171 44.985 45.100 0.093 0.000 0.881 115 G HN 0.198 nan 8.290 nan 0.000 0.535 116 S N 0.133 115.891 115.700 0.096 0.000 2.608 116 S HA 0.090 4.558 4.470 -0.003 0.000 0.261 116 S C 0.802 175.450 174.600 0.081 0.000 1.314 116 S CA -0.052 58.222 58.200 0.124 0.000 0.992 116 S CB 1.066 64.312 63.200 0.076 0.000 0.935 116 S HN 0.507 nan 8.310 nan 0.000 0.564 117 D N 1.452 121.906 120.400 0.090 0.000 2.116 117 D HA -0.120 4.518 4.640 -0.003 0.000 0.193 117 D C 2.210 178.565 176.300 0.093 0.000 0.998 117 D CA 2.017 56.072 54.000 0.093 0.000 0.836 117 D CB -0.907 39.956 40.800 0.105 0.000 0.951 117 D HN 0.713 nan 8.370 nan 0.000 0.449 118 A N 0.587 123.455 122.820 0.081 0.000 1.898 118 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 118 A C 2.152 179.779 177.584 0.072 0.000 1.181 118 A CA 1.522 53.601 52.037 0.070 0.000 0.620 118 A CB -0.599 18.437 19.000 0.059 0.000 0.819 118 A HN 0.240 nan 8.150 nan 0.000 0.442 119 Q N -0.145 119.720 119.800 0.108 0.000 2.050 119 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 119 Q C 2.074 178.184 176.000 0.184 0.000 0.980 119 Q CA 1.731 57.664 55.803 0.217 0.000 0.840 119 Q CB -0.225 28.649 28.738 0.227 0.000 0.898 119 Q HN 0.620 nan 8.270 nan 0.000 0.424 120 K N 0.849 121.271 120.400 0.037 0.000 2.032 120 K HA -0.211 4.107 4.320 -0.003 0.000 0.209 120 K C 1.988 178.573 176.600 -0.026 0.000 1.048 120 K CA 1.567 57.768 56.287 -0.143 0.000 0.927 120 K CB -0.071 32.113 32.500 -0.525 0.000 0.712 120 K HN 0.236 nan 8.250 nan 0.000 0.441 121 E N 0.611 120.873 120.200 0.104 0.000 2.106 121 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 121 E C 2.000 178.618 176.600 0.031 0.000 0.984 121 E CA 1.046 57.541 56.400 0.159 0.000 0.806 121 E CB 0.118 29.907 29.700 0.149 0.000 0.750 121 E HN 0.190 nan 8.360 nan 0.000 0.458 122 K N -0.187 120.186 120.400 -0.045 0.000 2.031 122 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 122 K C 1.500 177.963 176.600 -0.229 0.000 1.049 122 K CA 1.296 57.457 56.287 -0.209 0.000 0.939 122 K CB 0.021 32.271 32.500 -0.417 0.000 0.717 122 K HN 0.115 nan 8.250 nan 0.000 0.438 123 Y N 0.486 120.870 120.300 0.141 0.000 2.389 123 Y HA 0.091 4.639 4.550 -0.003 0.000 0.292 123 Y C 1.933 177.873 175.900 0.067 0.000 1.117 123 Y CA 0.285 58.508 58.100 0.204 0.000 1.195 123 Y CB -0.014 38.579 38.460 0.221 0.000 1.076 123 Y HN -0.059 nan 8.280 nan 0.000 0.548 124 L N 0.211 121.530 121.223 0.160 0.000 2.017 124 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 124 L C -0.497 176.394 176.870 0.034 0.000 1.073 124 L CA 1.246 56.142 54.840 0.093 0.000 0.745 124 L CB -1.684 40.416 42.059 0.070 0.000 0.894 124 L HN 0.160 nan 8.230 nan 0.000 0.432 125 P HA -0.181 nan 4.420 nan 0.000 0.215 125 P C 1.331 178.538 177.300 -0.155 0.000 1.153 125 P CA 1.435 64.494 63.100 -0.069 0.000 0.853 125 P CB -0.010 31.635 31.700 -0.092 0.000 0.788 126 K N -0.820 119.408 120.400 -0.287 0.000 2.155 126 K HA 0.017 4.335 4.320 -0.003 0.000 0.203 126 K C 2.076 178.574 176.600 -0.169 0.000 1.052 126 K CA 0.907 56.925 56.287 -0.449 0.000 0.948 126 K CB -0.538 31.223 32.500 -1.231 0.000 0.728 126 K HN 0.190 nan 8.250 nan 0.000 0.448 127 L N 0.444 121.660 121.223 -0.012 0.000 2.109 127 L HA -0.114 4.224 4.340 -0.003 0.000 0.207 127 L C 2.538 179.425 176.870 0.028 0.000 1.086 127 L CA 0.917 55.801 54.840 0.074 0.000 0.760 127 L CB -0.512 41.617 42.059 0.116 0.000 0.910 127 L HN 0.126 nan 8.230 nan 0.000 0.437 128 A N 0.140 122.953 122.820 -0.011 0.000 1.940 128 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 128 A C 2.347 179.913 177.584 -0.031 0.000 1.176 128 A CA 2.290 54.310 52.037 -0.029 0.000 0.631 128 A CB -0.914 18.059 19.000 -0.045 0.000 0.814 128 A HN 0.514 nan 8.150 nan 0.000 0.446 129 T N -4.597 109.931 114.554 -0.043 0.000 3.100 129 T HA 0.389 4.737 4.350 -0.003 0.000 0.253 129 T C 1.454 176.156 174.700 0.003 0.000 1.118 129 T CA 1.063 63.138 62.100 -0.040 0.000 1.058 129 T CB 0.027 68.853 68.868 -0.070 0.000 0.953 129 T HN 1.698 nan 8.240 nan 0.000 0.515 130 G N 1.518 110.345 108.800 0.044 0.000 2.162 130 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.260 130 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.260 130 G C 0.584 175.545 174.900 0.101 0.000 0.976 130 G CA 0.692 45.867 45.100 0.126 0.000 0.655 130 G HN 0.623 nan 8.290 nan 0.000 0.533 131 E N -1.249 118.966 120.200 0.026 0.000 2.077 131 E HA -0.072 4.276 4.350 -0.003 0.000 0.193 131 E C 0.554 177.291 176.600 0.229 0.000 0.989 131 E CA 0.903 57.324 56.400 0.035 0.000 0.800 131 E CB 0.033 29.659 29.700 -0.123 0.000 0.746 131 E HN 0.513 nan 8.360 nan 0.000 0.452 132 W N 0.571 121.866 121.300 -0.009 0.000 2.469 132 W HA 0.472 5.130 4.660 -0.003 0.000 0.320 132 W C -0.352 176.091 176.519 -0.128 0.000 1.086 132 W CA -1.114 56.207 57.345 -0.041 0.000 1.211 132 W CB 0.423 29.893 29.460 0.017 0.000 1.298 132 W HN -0.058 nan 8.180 nan 0.000 0.525 133 I N 2.681 123.231 120.570 -0.033 0.000 2.336 133 I HA 0.514 4.683 4.170 -0.003 0.000 0.292 133 I C 0.916 176.857 176.117 -0.294 0.000 0.991 133 I CA -0.424 60.643 61.300 -0.389 0.000 1.227 133 I CB 1.095 38.678 38.000 -0.696 0.000 1.366 133 I HN 0.416 nan 8.210 nan 0.000 0.466 134 G N 4.453 113.107 108.800 -0.244 0.000 2.461 134 G HA2 0.636 4.594 3.960 -0.003 0.000 0.329 134 G HA3 0.636 4.594 3.960 -0.003 0.000 0.329 134 G C -0.842 173.931 174.900 -0.211 0.000 1.170 134 G CA -0.458 44.524 45.100 -0.196 0.000 0.935 134 G HN 0.867 nan 8.290 nan 0.000 0.492 135 C N -0.921 118.238 119.300 -0.234 0.000 3.236 135 C HA 0.864 5.323 4.460 -0.003 0.000 0.312 135 C C -1.110 173.941 174.990 0.103 0.000 1.374 135 C CA -1.534 57.430 59.018 -0.090 0.000 1.455 135 C CB 0.959 28.570 27.740 -0.214 0.000 1.834 135 C HN 0.742 nan 8.230 nan 0.000 0.460 136 F N 1.393 121.364 119.950 0.036 0.000 2.496 136 F HA 0.638 5.163 4.527 -0.003 0.000 0.341 136 F C 0.332 176.241 175.800 0.183 0.000 1.134 136 F CA -0.102 57.979 58.000 0.136 0.000 0.968 136 F CB 1.294 40.394 39.000 0.165 0.000 1.205 136 F HN 1.085 nan 8.300 nan 0.000 0.436 137 G N 6.656 115.384 108.800 -0.119 0.000 2.741 137 G HA2 0.411 4.369 3.960 -0.003 0.000 0.336 137 G HA3 0.411 4.369 3.960 -0.003 0.000 0.336 137 G C -0.395 174.404 174.900 -0.168 0.000 1.022 137 G CA -0.232 44.822 45.100 -0.078 0.000 1.193 137 G HN 0.727 nan 8.290 nan 0.000 0.455 138 L N 2.177 123.268 121.223 -0.219 0.000 2.588 138 L HA 0.391 4.729 4.340 -0.003 0.000 0.194 138 L C 1.373 178.251 176.870 0.014 0.000 1.070 138 L CA 0.807 55.566 54.840 -0.135 0.000 0.852 138 L CB -0.062 41.830 42.059 -0.277 0.000 1.199 138 L HN 0.247 nan 8.230 nan 0.000 0.486 139 T N 2.447 117.046 114.554 0.075 0.000 2.867 139 T HA 0.135 4.483 4.350 -0.003 0.000 0.297 139 T C -0.124 174.638 174.700 0.103 0.000 0.989 139 T CA 0.243 62.419 62.100 0.126 0.000 1.159 139 T CB 0.019 69.012 68.868 0.209 0.000 0.928 139 T HN 0.250 nan 8.240 nan 0.000 0.538 140 E N 3.049 123.304 120.200 0.092 0.000 2.235 140 E HA 0.447 4.795 4.350 -0.003 0.000 0.265 140 E C -2.002 174.643 176.600 0.075 0.000 0.940 140 E CA -1.967 54.471 56.400 0.063 0.000 0.819 140 E CB 0.929 30.655 29.700 0.044 0.000 1.206 140 E HN 0.415 nan 8.360 nan 0.000 0.409 151 V N -2.390 117.535 119.914 0.018 0.000 3.556 151 V HA 0.297 4.415 4.120 -0.003 0.000 0.287 151 V C 0.529 176.623 176.094 0.000 0.000 1.422 151 V CA 0.513 62.819 62.300 0.009 0.000 1.038 151 V CB 0.306 32.132 31.823 0.005 0.000 0.850 151 V HN 0.879 nan 8.190 nan 0.000 0.437 152 T N 3.338 117.892 114.554 0.000 0.000 2.853 152 T HA 0.404 4.752 4.350 -0.003 0.000 0.298 152 T C -0.142 174.541 174.700 -0.028 0.000 0.978 152 T CA 0.371 62.458 62.100 -0.023 0.000 1.152 152 T CB 0.613 69.465 68.868 -0.026 0.000 0.914 152 T HN 0.671 nan 8.240 nan 0.000 0.539 153 R N 1.442 121.907 120.500 -0.058 0.000 2.628 153 R HA 0.647 4.985 4.340 -0.003 0.000 0.288 153 R C -1.292 174.940 176.300 -0.113 0.000 0.980 153 R CA -0.735 55.333 56.100 -0.053 0.000 0.891 153 R CB 1.253 31.540 30.300 -0.022 0.000 1.188 153 R HN 0.681 nan 8.270 nan 0.000 0.450 154 A N 4.238 126.986 122.820 -0.120 0.000 2.274 154 A HA 0.479 4.797 4.320 -0.003 0.000 0.309 154 A C -0.670 176.927 177.584 0.021 0.000 1.226 154 A CA -0.635 51.298 52.037 -0.174 0.000 0.853 154 A CB 0.724 19.534 19.000 -0.317 0.000 1.146 154 A HN 0.794 nan 8.150 nan 0.000 0.518 155 R N 2.063 122.594 120.500 0.053 0.000 2.445 155 R HA 0.344 4.682 4.340 -0.003 0.000 0.308 155 R C -0.401 175.987 176.300 0.147 0.000 0.961 155 R CA -0.610 55.544 56.100 0.091 0.000 0.862 155 R CB 1.004 31.327 30.300 0.039 0.000 1.144 155 R HN 0.751 nan 8.270 nan 0.000 0.447 156 K N 3.775 124.258 120.400 0.137 0.000 2.412 156 K HA 0.103 4.421 4.320 -0.003 0.000 0.284 156 K C -0.303 176.282 176.600 -0.025 0.000 1.046 156 K CA -0.215 56.084 56.287 0.020 0.000 0.999 156 K CB 0.417 32.933 32.500 0.026 0.000 0.941 156 K HN 0.429 nan 8.250 nan 0.000 0.474 157 V N 1.690 121.567 119.914 -0.062 0.000 3.164 157 V HA 0.619 4.737 4.120 -0.003 0.000 0.313 157 V C -2.588 173.481 176.094 -0.042 0.000 1.188 157 V CA -2.761 59.525 62.300 -0.022 0.000 1.058 157 V CB 1.146 32.988 31.823 0.032 0.000 1.110 157 V HN 0.622 nan 8.190 nan 0.000 0.453 158 P HA 0.299 nan 4.420 nan 0.000 0.258 158 P C 0.852 178.159 177.300 0.011 0.000 1.187 158 P CA 2.001 65.073 63.100 -0.046 0.000 0.767 158 P CB 0.313 31.963 31.700 -0.084 0.000 0.770 159 G N 2.191 111.014 108.800 0.039 0.000 2.179 159 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.260 159 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.260 159 G C 0.531 175.562 174.900 0.220 0.000 0.977 159 G CA 0.279 45.464 45.100 0.142 0.000 0.641 159 G HN 0.986 nan 8.290 nan 0.000 0.533 160 G N -1.484 107.358 108.800 0.070 0.000 2.520 160 G HA2 0.513 4.471 3.960 -0.003 0.000 0.067 160 G HA3 0.513 4.471 3.960 -0.003 0.000 0.067 160 G C -0.984 173.571 174.900 -0.576 0.000 0.977 160 G CA 0.147 45.086 45.100 -0.268 0.000 1.152 160 G HN 0.925 nan 8.290 nan 0.000 0.479 161 Y N -0.155 120.175 120.300 0.050 0.000 2.553 161 Y HA 0.785 5.333 4.550 -0.003 0.000 0.347 161 Y C 0.122 176.033 175.900 0.018 0.000 1.019 161 Y CA -0.555 57.556 58.100 0.018 0.000 1.032 161 Y CB 2.575 41.016 38.460 -0.032 0.000 1.284 161 Y HN 0.560 nan 8.280 nan 0.000 0.466 162 S N 2.118 117.903 115.700 0.142 0.000 2.605 162 S HA 0.700 5.168 4.470 -0.003 0.000 0.308 162 S C -1.718 172.849 174.600 -0.056 0.000 1.113 162 S CA -0.430 57.812 58.200 0.070 0.000 1.049 162 S CB 0.235 63.483 63.200 0.081 0.000 1.001 162 S HN 0.504 nan 8.310 nan 0.000 0.480 163 L N 3.932 125.077 121.223 -0.130 0.000 2.307 163 L HA 0.640 4.978 4.340 -0.003 0.000 0.284 163 L C -0.101 176.689 176.870 -0.133 0.000 1.023 163 L CA 0.173 54.890 54.840 -0.206 0.000 0.810 163 L CB 1.949 43.806 42.059 -0.337 0.000 1.231 163 L HN 0.628 nan 8.230 nan 0.000 0.423 164 S N 1.208 116.839 115.700 -0.115 0.000 2.538 164 S HA 0.959 5.427 4.470 -0.003 0.000 0.288 164 S C -0.142 174.413 174.600 -0.075 0.000 1.108 164 S CA -0.234 57.916 58.200 -0.083 0.000 0.971 164 S CB 1.919 65.085 63.200 -0.057 0.000 1.041 164 S HN 1.031 nan 8.310 nan 0.000 0.483 165 G N 1.274 110.034 108.800 -0.067 0.000 2.362 165 G HA2 0.393 4.351 3.960 -0.003 0.000 0.288 165 G HA3 0.393 4.351 3.960 -0.003 0.000 0.288 165 G C -1.531 173.337 174.900 -0.054 0.000 1.305 165 G CA -0.646 44.423 45.100 -0.053 0.000 0.910 165 G HN 0.732 nan 8.290 nan 0.000 0.518 166 S N -0.231 115.445 115.700 -0.040 0.000 2.540 166 S HA 0.761 5.229 4.470 -0.003 0.000 0.275 166 S C -1.003 173.583 174.600 -0.024 0.000 1.123 166 S CA -0.792 57.384 58.200 -0.040 0.000 0.907 166 S CB 1.874 65.049 63.200 -0.043 0.000 1.081 166 S HN 0.612 nan 8.310 nan 0.000 0.476 167 K N 1.896 122.284 120.400 -0.019 0.000 2.378 167 K HA 0.604 4.922 4.320 -0.003 0.000 0.252 167 K C -0.979 175.617 176.600 -0.007 0.000 0.931 167 K CA -0.759 55.532 56.287 0.007 0.000 0.794 167 K CB 1.940 34.454 32.500 0.023 0.000 1.181 167 K HN 0.541 nan 8.250 nan 0.000 0.425 168 M N 0.910 120.516 119.600 0.010 0.000 2.602 168 M HA 0.353 4.831 4.480 -0.003 0.000 0.312 168 M C -1.339 174.997 176.300 0.061 0.000 1.181 168 M CA -0.277 54.970 55.300 -0.089 0.000 0.910 168 M CB 0.874 33.381 32.600 -0.155 0.000 1.723 168 M HN 0.614 nan 8.290 nan 0.000 0.459 169 W N 4.332 125.667 121.300 0.057 0.000 5.820 169 W HA -0.153 4.505 4.660 -0.002 0.000 0.415 169 W C -0.941 175.629 176.519 0.086 0.000 1.627 169 W CA -0.274 57.115 57.345 0.073 0.000 0.991 169 W CB -1.544 27.970 29.460 0.090 0.000 2.842 169 W HN 0.343 nan 8.180 nan 0.000 1.416 170 I N 1.116 121.819 120.570 0.221 0.000 2.330 170 I HA 0.170 4.338 4.170 -0.003 0.000 0.286 170 I C 1.079 177.299 176.117 0.173 0.000 1.025 170 I CA -0.516 60.899 61.300 0.192 0.000 1.197 170 I CB 0.316 38.402 38.000 0.143 0.000 1.358 170 I HN -0.143 nan 8.210 nan 0.000 0.467 171 T N 7.097 121.766 114.554 0.190 0.000 2.916 171 T HA 0.102 4.450 4.350 -0.003 0.000 0.303 171 T C 0.970 175.752 174.700 0.137 0.000 1.025 171 T CA 0.241 62.447 62.100 0.177 0.000 1.142 171 T CB 0.225 69.201 68.868 0.181 0.000 0.947 171 T HN 0.628 nan 8.240 nan 0.000 0.544 172 N N 0.274 119.055 118.700 0.134 0.000 2.967 172 N HA -0.240 4.498 4.740 -0.003 0.000 0.218 172 N C 1.567 177.057 175.510 -0.034 0.000 0.870 172 N CA 1.591 54.683 53.050 0.070 0.000 1.030 172 N CB -1.756 36.737 38.487 0.010 0.000 1.027 172 N HN 0.745 nan 8.380 nan 0.000 0.603 173 S N 0.218 115.914 115.700 -0.007 0.000 2.370 173 S HA -0.035 4.433 4.470 -0.003 0.000 0.226 173 S C -0.886 173.736 174.600 0.037 0.000 1.033 173 S CA 1.456 59.639 58.200 -0.027 0.000 1.011 173 S CB -1.025 62.243 63.200 0.115 0.000 0.852 173 S HN 0.244 nan 8.310 nan 0.000 0.457 174 P HA 0.113 nan 4.420 nan 0.000 0.230 174 P C 1.223 178.555 177.300 0.054 0.000 1.158 174 P CA 0.791 63.931 63.100 0.067 0.000 0.769 174 P CB -0.253 31.480 31.700 0.055 0.000 0.807 175 I N -6.667 113.907 120.570 0.007 0.000 4.154 175 I HA 0.443 4.611 4.170 -0.003 0.000 0.334 175 I C 0.511 176.557 176.117 -0.118 0.000 1.371 175 I CA -0.671 60.618 61.300 -0.018 0.000 1.110 175 I CB 0.027 38.036 38.000 0.015 0.000 1.085 175 I HN -0.306 nan 8.210 nan 0.000 0.398 176 A N 1.798 124.484 122.820 -0.224 0.000 2.477 176 A HA 0.156 4.474 4.320 -0.003 0.000 0.246 176 A C 0.635 178.038 177.584 -0.301 0.000 1.078 176 A CA 0.056 51.829 52.037 -0.440 0.000 0.770 176 A CB 0.146 18.600 19.000 -0.909 0.000 1.011 176 A HN 0.410 nan 8.150 nan 0.000 0.494 177 D N 0.733 120.973 120.400 -0.266 0.000 2.240 177 D HA 0.072 4.710 4.640 -0.003 0.000 0.206 177 D C 0.006 176.211 176.300 -0.158 0.000 0.963 177 D CA 1.187 55.061 54.000 -0.209 0.000 0.863 177 D CB 0.312 40.898 40.800 -0.357 0.000 0.973 177 D HN 0.273 nan 8.370 nan 0.000 0.501 178 V N 1.255 121.029 119.914 -0.234 0.000 2.540 178 V HA 0.342 4.460 4.120 -0.003 0.000 0.302 178 V C -0.848 175.083 176.094 -0.270 0.000 1.035 178 V CA -0.707 61.511 62.300 -0.136 0.000 0.873 178 V CB 1.753 33.522 31.823 -0.090 0.000 0.992 178 V HN -0.104 nan 8.190 nan 0.000 0.428 179 F N 3.077 122.940 119.950 -0.146 0.000 2.460 179 F HA 0.558 5.083 4.527 -0.003 0.000 0.341 179 F C -0.025 175.684 175.800 -0.151 0.000 1.130 179 F CA -0.959 56.974 58.000 -0.111 0.000 0.962 179 F CB 1.992 40.927 39.000 -0.109 0.000 1.171 179 F HN 0.171 nan 8.300 nan 0.000 0.436 180 V N 5.167 125.090 119.914 0.015 0.000 2.318 180 V HA 0.375 4.494 4.120 -0.003 0.000 0.271 180 V C -0.302 175.643 176.094 -0.247 0.000 1.030 180 V CA -0.586 61.641 62.300 -0.122 0.000 0.844 180 V CB 1.143 32.960 31.823 -0.009 0.000 1.015 180 V HN 0.491 nan 8.190 nan 0.000 0.460 181 V N 4.644 124.346 119.914 -0.354 0.000 2.448 181 V HA 0.484 4.602 4.120 -0.003 0.000 0.295 181 V C -0.843 175.019 176.094 -0.387 0.000 1.025 181 V CA -0.830 61.301 62.300 -0.282 0.000 0.859 181 V CB 1.865 33.617 31.823 -0.118 0.000 0.988 181 V HN 0.880 nan 8.190 nan 0.000 0.431 182 W N 3.360 124.626 121.300 -0.057 0.000 2.433 182 W HA 0.785 5.444 4.660 -0.002 0.000 0.315 182 W C 0.150 176.685 176.519 0.026 0.000 1.087 182 W CA -0.229 57.118 57.345 0.003 0.000 1.205 182 W CB 1.644 31.053 29.460 -0.085 0.000 1.288 182 W HN 0.711 nan 8.180 nan 0.000 0.504 183 A N 2.788 125.796 122.820 0.313 0.000 2.572 183 A HA 0.611 4.929 4.320 -0.003 0.000 0.295 183 A C -1.002 176.702 177.584 0.200 0.000 1.072 183 A CA -1.204 50.930 52.037 0.161 0.000 0.691 183 A CB 1.344 20.313 19.000 -0.051 0.000 1.291 183 A HN 0.540 nan 8.150 nan 0.000 0.404 184 K N 0.374 120.839 120.400 0.108 0.000 2.298 184 K HA 0.423 4.741 4.320 -0.003 0.000 0.280 184 K C -1.246 175.412 176.600 0.096 0.000 1.032 184 K CA -0.168 56.175 56.287 0.094 0.000 0.958 184 K CB 1.046 33.580 32.500 0.057 0.000 0.978 184 K HN 0.507 nan 8.250 nan 0.000 0.472 185 L N 2.592 123.881 121.223 0.109 0.000 2.410 185 L HA 0.356 4.694 4.340 -0.003 0.000 0.270 185 L C -0.886 176.037 176.870 0.089 0.000 0.983 185 L CA -0.420 54.491 54.840 0.119 0.000 0.822 185 L CB 1.690 43.850 42.059 0.167 0.000 1.285 185 L HN 0.561 nan 8.230 nan 0.000 0.409 192 E N 2.055 122.275 120.200 0.034 0.000 2.288 192 E HA 0.534 4.882 4.350 -0.003 0.000 0.268 192 E C -0.047 176.585 176.600 0.052 0.000 0.885 192 E CA -0.982 55.435 56.400 0.028 0.000 0.767 192 E CB 2.246 31.952 29.700 0.009 0.000 1.220 192 E HN 0.313 nan 8.360 nan 0.000 0.427 193 I N 3.247 123.852 120.570 0.058 0.000 2.662 193 I HA 0.005 4.173 4.170 -0.003 0.000 0.285 193 I C 0.253 176.450 176.117 0.134 0.000 1.161 193 I CA 0.379 61.749 61.300 0.117 0.000 1.415 193 I CB -0.130 37.926 38.000 0.094 0.000 1.385 193 I HN 0.189 nan 8.210 nan 0.000 0.552 194 R N 4.728 125.327 120.500 0.165 0.000 2.803 194 R HA 0.592 4.930 4.340 -0.003 0.000 0.276 194 R C -0.142 176.104 176.300 -0.090 0.000 0.978 194 R CA -0.952 55.117 56.100 -0.053 0.000 0.939 194 R CB 1.729 31.794 30.300 -0.392 0.000 1.179 194 R HN 0.704 nan 8.270 nan 0.000 0.472 195 G N 1.126 109.625 108.800 -0.502 0.000 2.348 195 G HA2 0.615 4.574 3.960 -0.003 0.000 0.312 195 G HA3 0.615 4.574 3.960 -0.003 0.000 0.312 195 G C -1.061 173.228 174.900 -1.017 0.000 1.126 195 G CA -0.241 44.204 45.100 -1.091 0.000 0.865 195 G HN 0.278 nan 8.290 nan 0.000 0.474 196 F N 0.437 120.045 119.950 -0.570 0.000 2.565 196 F HA 0.482 5.007 4.527 -0.003 0.000 0.313 196 F C 0.175 175.767 175.800 -0.347 0.000 1.091 196 F CA -0.842 56.925 58.000 -0.389 0.000 0.915 196 F CB 2.502 41.301 39.000 -0.334 0.000 1.208 196 F HN 0.183 nan 8.300 nan 0.000 0.453 197 I N 4.636 125.137 120.570 -0.114 0.000 2.328 197 I HA 0.352 4.520 4.170 -0.003 0.000 0.287 197 I C -1.029 175.022 176.117 -0.111 0.000 1.012 197 I CA -0.472 60.719 61.300 -0.182 0.000 1.195 197 I CB 0.862 38.661 38.000 -0.334 0.000 1.350 197 I HN 0.320 nan 8.210 nan 0.000 0.464 198 L N 6.471 127.652 121.223 -0.070 0.000 2.330 198 L HA 0.509 4.847 4.340 -0.003 0.000 0.271 198 L C -0.037 176.842 176.870 0.015 0.000 1.013 198 L CA -0.398 54.400 54.840 -0.071 0.000 0.816 198 L CB 1.410 43.367 42.059 -0.171 0.000 1.287 198 L HN 0.484 nan 8.230 nan 0.000 0.435 199 E N 0.658 120.843 120.200 -0.025 0.000 2.207 199 E HA 0.317 4.665 4.350 -0.003 0.000 0.270 199 E C -0.964 175.622 176.600 -0.024 0.000 0.927 199 E CA -1.083 55.324 56.400 0.013 0.000 0.799 199 E CB 1.975 31.649 29.700 -0.044 0.000 1.172 199 E HN 0.323 nan 8.360 nan 0.000 0.404 200 K N 0.629 121.085 120.400 0.094 0.000 2.527 200 K HA -0.020 4.298 4.320 -0.003 0.000 0.278 200 K C 0.763 177.341 176.600 -0.038 0.000 0.981 200 K CA 1.386 57.714 56.287 0.068 0.000 1.009 200 K CB 0.117 32.701 32.500 0.141 0.000 0.895 200 K HN 0.754 nan 8.250 nan 0.000 0.493 201 G N 2.553 111.318 108.800 -0.058 0.000 2.268 201 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.240 201 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.240 201 G C 0.405 175.269 174.900 -0.060 0.000 1.010 201 G CA 0.054 45.124 45.100 -0.049 0.000 0.618 201 G HN 0.872 nan 8.290 nan 0.000 0.516 202 C N 2.887 122.134 119.300 -0.087 0.000 2.465 202 C HA 0.413 4.871 4.460 -0.003 0.000 0.402 202 C C 1.293 176.238 174.990 -0.076 0.000 1.448 202 C CA 0.186 59.157 59.018 -0.078 0.000 1.589 202 C CB -0.787 26.875 27.740 -0.130 0.000 2.535 202 C HN 0.472 nan 8.230 nan 0.000 0.600 203 K N 4.099 124.480 120.400 -0.031 0.000 2.298 203 K HA 0.437 4.755 4.320 -0.003 0.000 0.280 203 K C 1.214 177.788 176.600 -0.044 0.000 1.032 203 K CA 0.864 57.130 56.287 -0.034 0.000 0.958 203 K CB 0.612 33.103 32.500 -0.015 0.000 0.978 203 K HN 1.127 nan 8.250 nan 0.000 0.472 204 G N 1.636 110.400 108.800 -0.060 0.000 2.195 204 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.246 204 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.246 204 G C -0.480 174.354 174.900 -0.111 0.000 0.984 204 G CA -0.099 44.959 45.100 -0.070 0.000 0.633 204 G HN 0.448 nan 8.290 nan 0.000 0.525 205 L N 2.531 123.665 121.223 -0.148 0.000 2.272 205 L HA 0.821 5.159 4.340 -0.003 0.000 0.289 205 L C 0.277 177.026 176.870 -0.202 0.000 1.032 205 L CA -0.288 54.412 54.840 -0.234 0.000 0.810 205 L CB 1.570 43.410 42.059 -0.365 0.000 1.205 205 L HN 0.739 nan 8.230 nan 0.000 0.422 206 S N 3.417 119.012 115.700 -0.176 0.000 2.595 206 S HA 0.951 5.419 4.470 -0.003 0.000 0.281 206 S C -0.603 173.952 174.600 -0.075 0.000 1.117 206 S CA -0.286 57.847 58.200 -0.111 0.000 0.873 206 S CB 1.868 65.026 63.200 -0.070 0.000 1.108 206 S HN 1.120 nan 8.310 nan 0.000 0.477 207 A N 1.967 124.785 122.820 -0.004 0.000 3.266 207 A HA 0.622 4.940 4.320 -0.003 0.000 0.310 207 A C -2.872 174.729 177.584 0.029 0.000 1.066 207 A CA -1.255 50.819 52.037 0.062 0.000 0.839 207 A CB 0.186 19.323 19.000 0.228 0.000 1.192 207 A HN 0.628 nan 8.150 nan 0.000 0.496 208 P HA 0.419 nan 4.420 nan 0.000 0.275 208 P C 0.231 177.484 177.300 -0.078 0.000 1.228 208 P CA 0.118 63.196 63.100 -0.035 0.000 0.786 208 P CB 1.294 32.964 31.700 -0.050 0.000 0.927 209 A N 3.150 125.899 122.820 -0.119 0.000 2.332 209 A HA 0.441 4.759 4.320 -0.003 0.000 0.258 209 A C 0.231 177.564 177.584 -0.419 0.000 1.087 209 A CA -0.485 51.398 52.037 -0.256 0.000 0.802 209 A CB -0.278 18.539 19.000 -0.305 0.000 1.042 209 A HN 0.517 nan 8.150 nan 0.000 0.489 210 I N 2.478 122.813 120.570 -0.393 0.000 2.362 210 I HA 0.318 4.486 4.170 -0.003 0.000 0.289 210 I C -0.269 175.663 176.117 -0.308 0.000 0.994 210 I CA -0.296 60.810 61.300 -0.325 0.000 1.158 210 I CB 0.991 38.851 38.000 -0.233 0.000 1.315 210 I HN 0.647 nan 8.210 nan 0.000 0.451 211 H N 3.764 122.845 119.070 0.019 0.000 2.737 211 H HA 0.474 5.028 4.556 -0.003 0.000 0.358 211 H C 0.815 176.164 175.328 0.035 0.000 1.187 211 H CA -0.643 55.421 56.048 0.028 0.000 1.221 211 H CB 1.847 31.619 29.762 0.017 0.000 1.799 211 H HN 0.780 nan 8.280 nan 0.000 0.568 212 G N 1.155 110.054 108.800 0.164 0.000 2.160 212 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.244 212 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.244 212 G C 0.030 174.982 174.900 0.087 0.000 1.022 212 G CA 0.076 45.232 45.100 0.094 0.000 0.741 212 G HN 0.483 nan 8.290 nan 0.000 0.508 213 K N -0.686 119.766 120.400 0.086 0.000 2.219 213 K HA 0.476 4.794 4.320 -0.003 0.000 0.258 213 K C 1.430 178.032 176.600 0.003 0.000 1.008 213 K CA -0.174 56.166 56.287 0.088 0.000 0.928 213 K CB 1.489 34.054 32.500 0.109 0.000 0.983 213 K HN 0.006 nan 8.250 nan 0.000 0.484 214 V N 0.757 120.679 119.914 0.013 0.000 2.492 214 V HA 0.015 4.133 4.120 -0.003 0.000 0.241 214 V C 1.058 177.167 176.094 0.025 0.000 1.041 214 V CA 1.414 63.718 62.300 0.007 0.000 1.057 214 V CB 0.099 31.936 31.823 0.023 0.000 0.711 214 V HN 0.934 nan 8.190 nan 0.000 0.468 215 G N -1.586 107.228 108.800 0.024 0.000 2.552 215 G HA2 0.528 4.486 3.960 -0.003 0.000 0.324 215 G HA3 0.528 4.486 3.960 -0.003 0.000 0.324 215 G C -0.081 174.851 174.900 0.055 0.000 1.217 215 G CA -0.687 44.468 45.100 0.092 0.000 0.989 215 G HN 0.293 nan 8.290 nan 0.000 0.490 216 L N -1.293 120.017 121.223 0.144 0.000 3.843 216 L HA -0.234 4.104 4.340 -0.003 0.000 0.411 216 L C 2.134 179.006 176.870 0.003 0.000 1.205 216 L CA 0.177 55.074 54.840 0.095 0.000 0.945 216 L CB -0.967 41.145 42.059 0.089 0.000 1.929 216 L HN 0.651 nan 8.230 nan 0.000 0.934 217 R N 0.405 120.788 120.500 -0.195 0.000 2.189 217 R HA -0.036 4.302 4.340 -0.003 0.000 0.223 217 R C 2.161 178.344 176.300 -0.194 0.000 1.092 217 R CA 1.255 57.129 56.100 -0.378 0.000 0.989 217 R CB -0.122 29.583 30.300 -0.991 0.000 0.876 217 R HN 0.576 nan 8.270 nan 0.000 0.457 218 A N 0.275 123.041 122.820 -0.089 0.000 2.206 218 A HA 0.023 4.341 4.320 -0.003 0.000 0.211 218 A C 0.855 178.420 177.584 -0.032 0.000 1.158 218 A CA 0.312 52.294 52.037 -0.092 0.000 0.761 218 A CB 0.184 18.981 19.000 -0.338 0.000 0.801 218 A HN 0.117 nan 8.150 nan 0.000 0.473 219 S N -0.218 115.494 115.700 0.021 0.000 2.437 219 S HA 0.554 5.022 4.470 -0.003 0.000 0.305 219 S C -0.347 174.332 174.600 0.132 0.000 1.109 219 S CA -0.638 57.627 58.200 0.108 0.000 1.099 219 S CB 0.459 63.731 63.200 0.121 0.000 1.004 219 S HN 0.380 nan 8.310 nan 0.000 0.475 220 I N 5.387 126.057 120.570 0.166 0.000 2.496 220 I HA 0.346 4.514 4.170 -0.003 0.000 0.285 220 I C -0.326 175.877 176.117 0.144 0.000 1.080 220 I CA 0.580 61.971 61.300 0.151 0.000 1.404 220 I CB 0.780 38.874 38.000 0.157 0.000 1.403 220 I HN 0.569 nan 8.210 nan 0.000 0.539 221 T N 5.266 119.891 114.554 0.119 0.000 2.907 221 T HA 0.827 5.176 4.350 -0.003 0.000 0.292 221 T C -0.064 174.662 174.700 0.044 0.000 1.043 221 T CA -0.538 61.641 62.100 0.131 0.000 1.003 221 T CB 1.793 70.804 68.868 0.238 0.000 1.084 221 T HN 0.856 nan 8.240 nan 0.000 0.483 222 G N 0.636 109.457 108.800 0.035 0.000 2.753 222 G HA2 0.663 4.621 3.960 -0.003 0.000 0.303 222 G HA3 0.663 4.621 3.960 -0.003 0.000 0.303 222 G C -1.574 173.296 174.900 -0.050 0.000 1.242 222 G CA -0.789 44.284 45.100 -0.046 0.000 0.810 222 G HN 0.636 nan 8.290 nan 0.000 0.515 223 E N -1.131 119.031 120.200 -0.063 0.000 2.259 223 E HA 0.653 5.001 4.350 -0.003 0.000 0.257 223 E C -0.893 175.723 176.600 0.026 0.000 0.998 223 E CA -0.660 55.710 56.400 -0.050 0.000 0.866 223 E CB 2.488 32.130 29.700 -0.097 0.000 1.220 223 E HN 0.257 nan 8.360 nan 0.000 0.415 224 I N 1.421 122.004 120.570 0.022 0.000 2.439 224 I HA 0.257 4.425 4.170 -0.003 0.000 0.285 224 I C -1.126 174.964 176.117 -0.045 0.000 1.021 224 I CA -0.860 60.453 61.300 0.022 0.000 1.091 224 I CB 1.718 39.759 38.000 0.069 0.000 1.242 224 I HN 0.122 nan 8.210 nan 0.000 0.439 225 V N 7.555 127.425 119.914 -0.075 0.000 2.357 225 V HA 0.442 4.561 4.120 -0.003 0.000 0.284 225 V C -0.156 175.873 176.094 -0.107 0.000 1.018 225 V CA -0.470 61.782 62.300 -0.081 0.000 0.841 225 V CB 1.664 33.444 31.823 -0.070 0.000 0.991 225 V HN 0.472 nan 8.190 nan 0.000 0.437 226 L N 4.443 125.604 121.223 -0.103 0.000 2.298 226 L HA 0.595 4.933 4.340 -0.003 0.000 0.284 226 L C -0.676 176.139 176.870 -0.090 0.000 1.013 226 L CA -0.283 54.487 54.840 -0.118 0.000 0.824 226 L CB 1.647 43.625 42.059 -0.135 0.000 1.221 226 L HN 0.565 nan 8.230 nan 0.000 0.418 227 D N 4.636 124.987 120.400 -0.081 0.000 2.446 227 D HA 0.154 4.792 4.640 -0.003 0.000 0.251 227 D C -0.094 176.175 176.300 -0.053 0.000 1.137 227 D CA -0.190 53.773 54.000 -0.061 0.000 0.890 227 D CB 0.655 41.424 40.800 -0.053 0.000 1.071 227 D HN 0.408 nan 8.370 nan 0.000 0.528 228 E N 1.011 121.182 120.200 -0.048 0.000 2.297 228 E HA -0.198 4.150 4.350 -0.003 0.000 0.228 228 E C -0.650 175.942 176.600 -0.014 0.000 1.213 228 E CA 0.735 57.118 56.400 -0.028 0.000 0.712 228 E CB -1.831 27.857 29.700 -0.020 0.000 1.202 228 E HN 0.544 nan 8.360 nan 0.000 0.376 229 A N 1.023 123.814 122.820 -0.048 0.000 2.409 229 A HA 0.395 4.713 4.320 -0.003 0.000 0.267 229 A C -0.076 177.514 177.584 0.009 0.000 1.127 229 A CA -0.302 51.705 52.037 -0.050 0.000 0.795 229 A CB 0.076 18.996 19.000 -0.133 0.000 1.061 229 A HN 0.256 nan 8.150 nan 0.000 0.502 230 F N 4.119 124.019 119.950 -0.082 0.000 2.420 230 F HA 0.498 5.023 4.527 -0.003 0.000 0.352 230 F C -0.333 175.451 175.800 -0.027 0.000 1.108 230 F CA -0.512 57.458 58.000 -0.050 0.000 1.162 230 F CB 1.059 40.035 39.000 -0.040 0.000 1.118 230 F HN 0.271 nan 8.300 nan 0.000 0.510 231 V N 8.744 128.189 119.914 -0.782 0.000 2.378 231 V HA 0.353 4.471 4.120 -0.003 0.000 0.288 231 V C -2.070 173.461 176.094 -0.938 0.000 1.016 231 V CA -1.941 59.974 62.300 -0.641 0.000 0.840 231 V CB 1.301 33.019 31.823 -0.175 0.000 0.994 231 V HN 0.649 nan 8.190 nan 0.000 0.431 232 P HA 0.026 nan 4.420 nan 0.000 0.267 232 P C 0.678 177.933 177.300 -0.076 0.000 1.200 232 P CA 0.182 63.048 63.100 -0.390 0.000 0.772 232 P CB 1.347 32.977 31.700 -0.117 0.000 0.855 233 E N 2.498 122.709 120.200 0.018 0.000 2.130 233 E HA -0.250 4.098 4.350 -0.003 0.000 0.196 233 E C 1.623 178.291 176.600 0.114 0.000 0.998 233 E CA 1.690 58.162 56.400 0.121 0.000 0.806 233 E CB -0.385 29.345 29.700 0.050 0.000 0.738 233 E HN 0.530 nan 8.360 nan 0.000 0.459 234 E N -0.275 119.964 120.200 0.065 0.000 2.515 234 E HA -0.162 4.186 4.350 -0.003 0.000 0.201 234 E C 0.540 177.173 176.600 0.054 0.000 1.071 234 E CA 0.840 57.273 56.400 0.056 0.000 0.880 234 E CB -0.135 29.600 29.700 0.058 0.000 0.828 234 E HN 0.242 nan 8.360 nan 0.000 0.540 235 N N 0.563 119.291 118.700 0.046 0.000 2.236 235 N HA 0.214 4.952 4.740 -0.003 0.000 0.196 235 N C 0.204 175.679 175.510 -0.058 0.000 1.114 235 N CA -0.154 52.909 53.050 0.022 0.000 0.859 235 N CB 0.731 39.227 38.487 0.016 0.000 0.982 235 N HN 0.263 nan 8.380 nan 0.000 0.493 236 I N 1.379 121.890 120.570 -0.098 0.000 2.575 236 I HA 0.088 4.256 4.170 -0.003 0.000 0.285 236 I C -0.342 175.568 176.117 -0.345 0.000 1.085 236 I CA -0.557 60.499 61.300 -0.408 0.000 1.403 236 I CB 0.800 38.461 38.000 -0.565 0.000 1.409 236 I HN -0.129 nan 8.210 nan 0.000 0.557 237 L N 9.426 130.384 121.223 -0.442 0.000 2.418 237 L HA 0.174 4.512 4.340 -0.003 0.000 0.274 237 L C -1.521 175.185 176.870 -0.273 0.000 1.135 237 L CA -1.213 53.469 54.840 -0.263 0.000 0.870 237 L CB 0.235 42.181 42.059 -0.188 0.000 1.154 237 L HN 0.556 nan 8.230 nan 0.000 0.462 238 P HA -0.041 nan 4.420 nan 0.000 0.227 238 P C 0.539 177.565 177.300 -0.457 0.000 1.161 238 P CA 1.116 63.944 63.100 -0.453 0.000 0.788 238 P CB 0.236 31.518 31.700 -0.697 0.000 0.822 239 H N -1.839 117.239 119.070 0.012 0.000 2.528 239 H HA 0.443 4.997 4.556 -0.003 0.000 0.282 239 H C -0.241 175.079 175.328 -0.012 0.000 1.097 239 H CA -0.379 55.695 56.048 0.045 0.000 1.121 239 H CB 0.602 30.426 29.762 0.103 0.000 1.590 239 H HN -0.107 nan 8.280 nan 0.000 0.553 240 V N 1.810 121.663 119.914 -0.102 0.000 2.932 240 V HA 0.399 4.517 4.120 -0.003 0.000 0.307 240 V C -1.631 174.354 176.094 -0.181 0.000 1.147 240 V CA -0.822 61.305 62.300 -0.288 0.000 0.951 240 V CB 2.134 33.400 31.823 -0.929 0.000 1.031 240 V HN 0.349 nan 8.190 nan 0.000 0.426 241 K N 4.408 124.725 120.400 -0.138 0.000 2.477 241 K HA 0.919 5.237 4.320 -0.003 0.000 0.255 241 K C 0.009 176.564 176.600 -0.075 0.000 0.952 241 K CA -0.066 56.172 56.287 -0.081 0.000 0.826 241 K CB 2.227 34.694 32.500 -0.056 0.000 1.331 241 K HN 1.765 nan 8.250 nan 0.000 0.437 242 G N 0.786 109.560 108.800 -0.044 0.000 2.615 242 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 242 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 242 G C 0.074 174.929 174.900 -0.075 0.000 1.339 242 G CA -0.190 44.883 45.100 -0.045 0.000 0.884 242 G HN 0.436 nan 8.290 nan 0.000 0.559 243 L N 0.862 122.043 121.223 -0.069 0.000 2.187 243 L HA 0.058 4.396 4.340 -0.003 0.000 0.213 243 L C 2.957 179.793 176.870 -0.057 0.000 1.100 243 L CA 2.663 57.461 54.840 -0.071 0.000 0.765 243 L CB -0.855 41.166 42.059 -0.064 0.000 0.904 243 L HN 0.679 nan 8.230 nan 0.000 0.437 244 R N -0.869 119.592 120.500 -0.065 0.000 2.105 244 R HA -0.158 4.180 4.340 -0.003 0.000 0.239 244 R C 2.142 178.427 176.300 -0.026 0.000 1.135 244 R CA 1.350 57.449 56.100 -0.002 0.000 0.967 244 R CB -0.476 29.805 30.300 -0.032 0.000 0.861 244 R HN 0.466 nan 8.270 nan 0.000 0.442 245 G N 1.086 109.730 108.800 -0.260 0.000 2.552 245 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.216 245 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.216 245 G C -1.023 173.615 174.900 -0.437 0.000 1.240 245 G CA 0.680 45.531 45.100 -0.414 0.000 0.796 245 G HN 0.319 nan 8.290 nan 0.000 0.568 246 P HA -0.148 nan 4.420 nan 0.000 0.215 246 P C 1.669 178.905 177.300 -0.106 0.000 1.157 246 P CA 0.911 63.636 63.100 -0.625 0.000 0.874 246 P CB -0.169 31.172 31.700 -0.599 0.000 0.790 247 F N 0.403 120.272 119.950 -0.136 0.000 2.095 247 F HA -0.228 4.297 4.527 -0.004 0.000 0.298 247 F C 2.038 177.865 175.800 0.045 0.000 1.104 247 F CA 2.015 60.001 58.000 -0.023 0.000 1.232 247 F CB -1.217 37.773 39.000 -0.016 0.000 0.987 247 F HN -0.127 nan 8.300 nan 0.000 0.475 248 T N -0.005 114.635 114.554 0.143 0.000 2.720 248 T HA -0.251 4.097 4.350 -0.003 0.000 0.268 248 T C 2.136 176.823 174.700 -0.022 0.000 1.037 248 T CA 1.653 63.821 62.100 0.113 0.000 1.144 248 T CB -1.045 68.081 68.868 0.430 0.000 0.864 248 T HN 0.441 nan 8.240 nan 0.000 0.444 249 C N 1.017 120.336 119.300 0.032 0.000 2.462 249 C HA 0.078 4.536 4.460 -0.003 0.000 0.278 249 C C 2.713 177.596 174.990 -0.180 0.000 1.253 249 C CA 0.259 59.246 59.018 -0.051 0.000 1.713 249 C CB -1.422 26.290 27.740 -0.046 0.000 2.049 249 C HN 0.515 nan 8.230 nan 0.000 0.477 250 L N 1.349 122.450 121.223 -0.204 0.000 2.083 250 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 250 L C 2.413 179.153 176.870 -0.217 0.000 1.083 250 L CA 1.755 56.481 54.840 -0.190 0.000 0.752 250 L CB -0.875 41.116 42.059 -0.113 0.000 0.899 250 L HN 0.448 nan 8.230 nan 0.000 0.433 251 N N -0.279 118.177 118.700 -0.406 0.000 2.120 251 N HA -0.207 4.531 4.740 -0.003 0.000 0.188 251 N C 2.061 177.503 175.510 -0.115 0.000 1.024 251 N CA 1.562 54.387 53.050 -0.375 0.000 0.852 251 N CB -0.023 38.083 38.487 -0.635 0.000 1.003 251 N HN 0.172 nan 8.380 nan 0.000 0.424 252 S N -0.753 114.917 115.700 -0.049 0.000 2.368 252 S HA 0.010 4.478 4.470 -0.003 0.000 0.224 252 S C 1.994 176.737 174.600 0.239 0.000 1.029 252 S CA 1.225 59.507 58.200 0.135 0.000 0.988 252 S CB -0.639 62.653 63.200 0.153 0.000 0.838 252 S HN 0.457 nan 8.310 nan 0.000 0.462 253 A N 1.715 124.595 122.820 0.100 0.000 1.902 253 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 253 A C 2.274 179.898 177.584 0.067 0.000 1.181 253 A CA 1.373 53.463 52.037 0.089 0.000 0.623 253 A CB -0.652 18.322 19.000 -0.043 0.000 0.818 253 A HN 0.629 nan 8.150 nan 0.000 0.443 254 R N -2.089 118.434 120.500 0.038 0.000 2.091 254 R HA -0.178 4.161 4.340 -0.003 0.000 0.238 254 R C 2.155 178.476 176.300 0.036 0.000 1.136 254 R CA 1.787 57.903 56.100 0.027 0.000 0.959 254 R CB -0.574 29.724 30.300 -0.003 0.000 0.856 254 R HN 0.742 nan 8.270 nan 0.000 0.437 255 Y N 0.763 121.048 120.300 -0.025 0.000 2.128 255 Y HA -0.196 4.352 4.550 -0.004 0.000 0.284 255 Y C 2.319 178.225 175.900 0.010 0.000 1.154 255 Y CA 1.757 59.859 58.100 0.004 0.000 1.149 255 Y CB -0.632 37.835 38.460 0.012 0.000 0.976 255 Y HN 0.065 nan 8.280 nan 0.000 0.505 256 G N 0.507 109.203 108.800 -0.175 0.000 2.440 256 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.218 256 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.218 256 G C 1.625 176.398 174.900 -0.211 0.000 1.154 256 G CA 1.433 46.252 45.100 -0.469 0.000 0.767 256 G HN 0.530 nan 8.290 nan 0.000 0.552 257 I N 1.284 121.811 120.570 -0.071 0.000 2.439 257 I HA -0.066 4.102 4.170 -0.003 0.000 0.251 257 I C 3.175 179.267 176.117 -0.042 0.000 1.139 257 I CA 0.712 62.013 61.300 0.003 0.000 1.438 257 I CB -0.073 37.986 38.000 0.097 0.000 1.085 257 I HN 0.229 nan 8.210 nan 0.000 0.427 258 A N 0.091 122.849 122.820 -0.104 0.000 1.972 258 A HA -0.204 4.115 4.320 -0.003 0.000 0.219 258 A C 1.953 179.416 177.584 -0.201 0.000 1.169 258 A CA 1.259 53.196 52.037 -0.167 0.000 0.635 258 A CB -0.858 18.014 19.000 -0.213 0.000 0.810 258 A HN 0.529 nan 8.150 nan 0.000 0.446 259 W N -0.356 120.746 121.300 -0.330 0.000 2.443 259 W HA 0.130 4.789 4.660 -0.001 0.000 0.296 259 W C 2.551 178.964 176.519 -0.176 0.000 1.202 259 W CA 1.056 58.239 57.345 -0.270 0.000 1.312 259 W CB -0.610 28.633 29.460 -0.361 0.000 1.120 259 W HN 0.346 nan 8.180 nan 0.000 0.536 260 G N 0.272 109.120 108.800 0.080 0.000 2.446 260 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 260 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 260 G C 1.653 176.569 174.900 0.027 0.000 1.168 260 G CA 1.530 46.662 45.100 0.054 0.000 0.771 260 G HN 0.292 nan 8.290 nan 0.000 0.551 261 A N 0.462 123.278 122.820 -0.007 0.000 1.978 261 A HA 0.081 4.399 4.320 -0.003 0.000 0.220 261 A C 2.417 179.967 177.584 -0.057 0.000 1.170 261 A CA 1.286 53.302 52.037 -0.036 0.000 0.636 261 A CB -0.335 18.630 19.000 -0.059 0.000 0.810 261 A HN 0.381 nan 8.150 nan 0.000 0.448 262 L N -0.972 120.214 121.223 -0.062 0.000 2.141 262 L HA -0.072 4.266 4.340 -0.003 0.000 0.209 262 L C 2.781 179.629 176.870 -0.037 0.000 1.094 262 L CA 0.852 55.650 54.840 -0.071 0.000 0.763 262 L CB -0.788 41.203 42.059 -0.113 0.000 0.908 262 L HN 0.480 nan 8.230 nan 0.000 0.437 263 G N -0.089 108.711 108.800 -0.000 0.000 2.418 263 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.217 263 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.217 263 G C 1.779 176.629 174.900 -0.083 0.000 1.158 263 G CA 0.811 45.912 45.100 0.002 0.000 0.771 263 G HN 0.449 nan 8.290 nan 0.000 0.545 264 A N 1.072 123.827 122.820 -0.107 0.000 1.930 264 A HA 0.361 4.679 4.320 -0.003 0.000 0.217 264 A C 2.799 180.170 177.584 -0.355 0.000 1.175 264 A CA 1.992 53.840 52.037 -0.315 0.000 0.627 264 A CB -0.702 18.217 19.000 -0.134 0.000 0.815 264 A HN 0.738 nan 8.150 nan 0.000 0.443 265 A N -0.003 122.712 122.820 -0.175 0.000 1.908 265 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 265 A C 1.903 179.447 177.584 -0.067 0.000 1.181 265 A CA 1.780 53.745 52.037 -0.120 0.000 0.627 265 A CB -0.565 18.382 19.000 -0.089 0.000 0.818 265 A HN 0.633 nan 8.150 nan 0.000 0.445 266 E N -0.183 119.976 120.200 -0.069 0.000 2.085 266 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 266 E C 2.358 178.751 176.600 -0.345 0.000 0.994 266 E CA 1.400 57.743 56.400 -0.094 0.000 0.801 266 E CB -0.155 29.461 29.700 -0.139 0.000 0.743 266 E HN 0.603 nan 8.360 nan 0.000 0.453 267 S N 0.302 115.821 115.700 -0.301 0.000 2.359 267 S HA -0.192 4.276 4.470 -0.003 0.000 0.224 267 S C 2.188 176.704 174.600 -0.139 0.000 1.035 267 S CA 1.027 59.082 58.200 -0.242 0.000 1.018 267 S CB -0.369 62.678 63.200 -0.256 0.000 0.876 267 S HN 0.405 nan 8.310 nan 0.000 0.448 268 C N 0.329 119.526 119.300 -0.171 0.000 2.413 268 C HA -0.111 4.347 4.460 -0.003 0.000 0.276 268 C C 2.299 177.359 174.990 0.117 0.000 1.236 268 C CA 0.432 59.431 59.018 -0.031 0.000 1.735 268 C CB -1.455 26.253 27.740 -0.054 0.000 2.031 268 C HN 0.860 nan 8.230 nan 0.000 0.474 269 W N 1.433 122.697 121.300 -0.061 0.000 2.333 269 W HA -0.136 4.524 4.660 -0.001 0.000 0.316 269 W C 2.465 179.094 176.519 0.184 0.000 1.215 269 W CA 1.864 59.239 57.345 0.050 0.000 1.278 269 W CB -1.270 28.231 29.460 0.069 0.000 1.154 269 W HN 0.537 nan 8.180 nan 0.000 0.486 270 H N -0.664 118.377 119.070 -0.048 0.000 2.352 270 H HA -0.169 4.385 4.556 -0.003 0.000 0.299 270 H C 2.308 177.604 175.328 -0.052 0.000 1.097 270 H CA 1.713 57.658 56.048 -0.171 0.000 1.311 270 H CB -0.263 29.439 29.762 -0.100 0.000 1.377 270 H HN 0.161 nan 8.280 nan 0.000 0.504 271 I N 0.809 121.457 120.570 0.130 0.000 2.179 271 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 271 I C 2.838 179.019 176.117 0.107 0.000 1.088 271 I CA 0.846 62.206 61.300 0.099 0.000 1.357 271 I CB -0.271 37.774 38.000 0.074 0.000 1.051 271 I HN 0.285 nan 8.210 nan 0.000 0.409 272 A N 0.756 123.641 122.820 0.108 0.000 1.877 272 A HA -0.260 4.058 4.320 -0.003 0.000 0.216 272 A C 2.447 180.117 177.584 0.144 0.000 1.186 272 A CA 1.887 53.996 52.037 0.119 0.000 0.620 272 A CB -0.691 18.386 19.000 0.128 0.000 0.822 272 A HN 0.368 nan 8.150 nan 0.000 0.443 273 R N -0.862 119.691 120.500 0.089 0.000 2.083 273 R HA -0.240 4.099 4.340 -0.003 0.000 0.237 273 R C 2.380 178.655 176.300 -0.042 0.000 1.137 273 R CA 2.087 58.174 56.100 -0.022 0.000 0.951 273 R CB -0.311 29.854 30.300 -0.225 0.000 0.851 273 R HN 0.518 nan 8.270 nan 0.000 0.434 274 Q N -0.392 119.396 119.800 -0.020 0.000 2.119 274 Q HA -0.205 4.133 4.340 -0.003 0.000 0.201 274 Q C 1.751 177.768 176.000 0.028 0.000 0.972 274 Q CA 1.850 57.643 55.803 -0.016 0.000 0.847 274 Q CB -0.508 28.235 28.738 0.007 0.000 0.903 274 Q HN 0.562 nan 8.270 nan 0.000 0.433 275 Y N -0.018 120.265 120.300 -0.028 0.000 2.181 275 Y HA -0.209 4.339 4.550 -0.003 0.000 0.288 275 Y C 1.925 177.809 175.900 -0.028 0.000 1.146 275 Y CA 2.003 60.091 58.100 -0.021 0.000 1.164 275 Y CB -0.212 38.243 38.460 -0.007 0.000 0.982 275 Y HN 0.108 nan 8.280 nan 0.000 0.515 276 V N -2.335 117.637 119.914 0.095 0.000 2.667 276 V HA -0.162 3.956 4.120 -0.003 0.000 0.252 276 V C 2.016 178.057 176.094 -0.089 0.000 1.065 276 V CA 1.302 63.601 62.300 -0.001 0.000 1.083 276 V CB -0.925 30.951 31.823 0.088 0.000 0.692 276 V HN 0.334 nan 8.190 nan 0.000 0.468 277 L N 1.190 122.361 121.223 -0.088 0.000 2.093 277 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 277 L C 2.228 179.026 176.870 -0.121 0.000 1.085 277 L CA 1.899 56.677 54.840 -0.103 0.000 0.755 277 L CB -1.210 40.785 42.059 -0.107 0.000 0.904 277 L HN 0.371 nan 8.230 nan 0.000 0.435 278 D N -0.734 119.573 120.400 -0.156 0.000 2.249 278 D HA 0.044 4.682 4.640 -0.003 0.000 0.205 278 D C 1.347 177.516 176.300 -0.220 0.000 0.962 278 D CA 0.561 54.461 54.000 -0.167 0.000 0.860 278 D CB 0.011 40.720 40.800 -0.152 0.000 0.955 278 D HN 0.230 nan 8.370 nan 0.000 0.505 279 R N 0.514 120.820 120.500 -0.323 0.000 2.598 279 R HA 0.732 5.070 4.340 -0.003 0.000 0.279 279 R C 0.132 176.308 176.300 -0.207 0.000 0.984 279 R CA -0.397 55.502 56.100 -0.335 0.000 0.999 279 R CB -0.135 29.801 30.300 -0.607 0.000 1.114 279 R HN 0.177 nan 8.270 nan 0.000 0.493 280 K N -0.045 120.255 120.400 -0.166 0.000 2.318 280 K HA 0.847 5.165 4.320 -0.003 0.000 0.249 280 K C -0.238 176.276 176.600 -0.144 0.000 0.942 280 K CA -0.063 56.151 56.287 -0.121 0.000 0.808 280 K CB 1.506 33.949 32.500 -0.095 0.000 1.189 280 K HN 1.754 nan 8.250 nan 0.000 0.428 281 Q N 0.599 120.320 119.800 -0.131 0.000 2.268 281 Q HA 0.676 5.014 4.340 -0.003 0.000 0.266 281 Q C -0.149 175.771 176.000 -0.133 0.000 1.006 281 Q CA -0.565 55.079 55.803 -0.266 0.000 0.824 281 Q CB 0.485 29.078 28.738 -0.241 0.000 1.306 281 Q HN 1.546 nan 8.270 nan 0.000 0.424 282 F N 0.485 120.427 119.950 -0.012 0.000 3.027 282 F HA -0.099 4.426 4.527 -0.003 0.000 0.276 282 F C 1.510 177.302 175.800 -0.013 0.000 0.967 282 F CA 1.910 59.903 58.000 -0.010 0.000 0.929 282 F CB -1.647 37.348 39.000 -0.007 0.000 0.873 282 F HN 1.873 nan 8.300 nan 0.000 0.787 283 G N -0.569 108.276 108.800 0.075 0.000 2.323 283 G HA2 0.211 4.169 3.960 -0.003 0.000 0.292 283 G HA3 0.211 4.169 3.960 -0.003 0.000 0.292 283 G C 0.081 175.005 174.900 0.041 0.000 1.040 283 G CA 0.703 45.830 45.100 0.044 0.000 0.942 283 G HN 1.675 nan 8.290 nan 0.000 0.506 284 R N -0.620 119.899 120.500 0.031 0.000 2.663 284 R HA 0.898 5.236 4.340 -0.003 0.000 0.267 284 R C -3.133 173.163 176.300 -0.006 0.000 1.038 284 R CA -0.729 55.384 56.100 0.021 0.000 0.886 284 R CB 0.819 31.148 30.300 0.050 0.000 1.249 284 R HN 0.273 nan 8.270 nan 0.000 0.463 285 P HA 0.301 nan 4.420 nan 0.000 0.274 285 P C 0.550 177.833 177.300 -0.029 0.000 1.237 285 P CA -0.545 62.529 63.100 -0.044 0.000 0.793 285 P CB 0.762 32.432 31.700 -0.050 0.000 0.977 286 L N 1.602 122.796 121.223 -0.047 0.000 2.079 286 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 286 L C 2.517 179.391 176.870 0.007 0.000 1.081 286 L CA 2.135 56.968 54.840 -0.012 0.000 0.752 286 L CB -0.978 41.075 42.059 -0.010 0.000 0.896 286 L HN 0.421 nan 8.230 nan 0.000 0.433 287 A N -0.393 122.420 122.820 -0.012 0.000 2.131 287 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 287 A C 2.371 179.953 177.584 -0.003 0.000 1.158 287 A CA 1.514 53.544 52.037 -0.011 0.000 0.665 287 A CB -0.636 18.340 19.000 -0.040 0.000 0.795 287 A HN 0.450 nan 8.150 nan 0.000 0.460 288 A N -0.142 122.680 122.820 0.002 0.000 2.119 288 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 288 A C 0.844 178.440 177.584 0.021 0.000 1.153 288 A CA 0.133 52.176 52.037 0.010 0.000 0.692 288 A CB -0.277 18.732 19.000 0.014 0.000 0.799 288 A HN 0.524 nan 8.150 nan 0.000 0.458 289 N N 0.699 119.417 118.700 0.030 0.000 2.470 289 N HA 0.101 4.839 4.740 -0.003 0.000 0.268 289 N C 0.594 176.121 175.510 0.028 0.000 1.136 289 N CA 0.016 53.089 53.050 0.037 0.000 0.961 289 N CB 0.944 39.462 38.487 0.051 0.000 1.067 289 N HN 0.445 nan 8.380 nan 0.000 0.468 290 Q N 1.588 121.402 119.800 0.023 0.000 2.135 290 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 290 Q C 1.695 177.706 176.000 0.019 0.000 0.981 290 Q CA 1.206 57.020 55.803 0.017 0.000 0.856 290 Q CB 0.053 28.798 28.738 0.012 0.000 0.902 290 Q HN 0.599 nan 8.270 nan 0.000 0.425 291 L N 0.173 121.410 121.223 0.023 0.000 2.046 291 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 291 L C 2.274 179.161 176.870 0.028 0.000 1.077 291 L CA 0.664 55.518 54.840 0.023 0.000 0.747 291 L CB -0.459 41.616 42.059 0.027 0.000 0.896 291 L HN 0.294 nan 8.230 nan 0.000 0.432 292 I N -0.235 120.356 120.570 0.036 0.000 2.252 292 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 292 I C 2.624 178.767 176.117 0.043 0.000 1.102 292 I CA 1.454 62.781 61.300 0.045 0.000 1.385 292 I CB -1.115 36.917 38.000 0.052 0.000 1.064 292 I HN 0.411 nan 8.210 nan 0.000 0.414 293 Q N 0.522 120.342 119.800 0.035 0.000 2.096 293 Q HA -0.262 4.076 4.340 -0.003 0.000 0.204 293 Q C 2.260 178.279 176.000 0.033 0.000 0.982 293 Q CA 1.673 57.497 55.803 0.034 0.000 0.850 293 Q CB -0.215 28.537 28.738 0.024 0.000 0.901 293 Q HN 0.459 nan 8.270 nan 0.000 0.422 294 K N 1.321 121.734 120.400 0.022 0.000 2.063 294 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 294 K C 1.867 178.471 176.600 0.006 0.000 1.048 294 K CA 1.378 57.672 56.287 0.012 0.000 0.928 294 K CB 0.111 32.614 32.500 0.005 0.000 0.713 294 K HN 0.028 nan 8.250 nan 0.000 0.442 295 K N 0.597 121.005 120.400 0.014 0.000 2.057 295 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 295 K C 2.181 178.785 176.600 0.006 0.000 1.049 295 K CA 1.528 57.819 56.287 0.006 0.000 0.931 295 K CB -0.209 32.303 32.500 0.020 0.000 0.714 295 K HN 0.153 nan 8.250 nan 0.000 0.440 296 L N 0.731 121.987 121.223 0.054 0.000 2.042 296 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 296 L C 2.657 179.546 176.870 0.032 0.000 1.076 296 L CA 1.315 56.223 54.840 0.113 0.000 0.749 296 L CB -0.710 41.455 42.059 0.178 0.000 0.893 296 L HN 0.247 nan 8.230 nan 0.000 0.432 297 A N -0.256 122.580 122.820 0.026 0.000 1.902 297 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 297 A C 1.971 179.510 177.584 -0.075 0.000 1.181 297 A CA 1.979 54.020 52.037 0.006 0.000 0.623 297 A CB -0.514 18.496 19.000 0.017 0.000 0.818 297 A HN 0.371 nan 8.150 nan 0.000 0.443 298 D N -0.390 119.960 120.400 -0.084 0.000 2.117 298 D HA -0.134 4.504 4.640 -0.003 0.000 0.197 298 D C 2.069 178.247 176.300 -0.205 0.000 0.987 298 D CA 1.457 55.389 54.000 -0.113 0.000 0.829 298 D CB -0.324 40.429 40.800 -0.079 0.000 0.961 298 D HN 0.512 nan 8.370 nan 0.000 0.460 299 M N 0.323 119.753 119.600 -0.284 0.000 2.067 299 M HA -0.188 4.290 4.480 -0.003 0.000 0.260 299 M C 2.403 178.239 176.300 -0.773 0.000 1.069 299 M CA 1.338 56.352 55.300 -0.477 0.000 1.117 299 M CB -0.345 31.927 32.600 -0.546 0.000 1.334 299 M HN -0.044 nan 8.290 nan 0.000 0.407 300 Q N 0.048 119.289 119.800 -0.932 0.000 2.061 300 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 300 Q C 1.755 177.515 176.000 -0.400 0.000 0.984 300 Q CA 2.373 57.634 55.803 -0.904 0.000 0.846 300 Q CB -0.075 28.497 28.738 -0.277 0.000 0.902 300 Q HN 0.472 nan 8.270 nan 0.000 0.421 301 T N 1.288 115.701 114.554 -0.235 0.000 2.684 301 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 301 T C 1.554 176.162 174.700 -0.153 0.000 1.036 301 T CA 1.444 63.465 62.100 -0.132 0.000 1.148 301 T CB -0.201 68.615 68.868 -0.087 0.000 0.863 301 T HN 0.335 nan 8.240 nan 0.000 0.436 302 E N 0.754 120.841 120.200 -0.188 0.000 2.106 302 E HA 0.025 4.373 4.350 -0.003 0.000 0.192 302 E C 2.274 178.771 176.600 -0.172 0.000 0.984 302 E CA 0.621 56.924 56.400 -0.161 0.000 0.806 302 E CB -0.378 29.231 29.700 -0.151 0.000 0.750 302 E HN 0.520 nan 8.360 nan 0.000 0.458 303 I N 0.947 121.383 120.570 -0.224 0.000 2.202 303 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 303 I C 2.312 178.351 176.117 -0.131 0.000 1.091 303 I CA 1.252 62.444 61.300 -0.181 0.000 1.368 303 I CB -0.392 37.487 38.000 -0.201 0.000 1.058 303 I HN 0.051 nan 8.210 nan 0.000 0.410 304 T N 1.318 115.800 114.554 -0.121 0.000 2.684 304 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 304 T C 1.920 176.573 174.700 -0.078 0.000 1.036 304 T CA 1.401 63.463 62.100 -0.062 0.000 1.148 304 T CB -0.306 68.548 68.868 -0.024 0.000 0.863 304 T HN 0.233 nan 8.240 nan 0.000 0.436 305 L N 0.423 121.592 121.223 -0.090 0.000 2.072 305 L HA 0.083 4.421 4.340 -0.003 0.000 0.205 305 L C 3.054 179.851 176.870 -0.122 0.000 1.079 305 L CA 1.127 55.914 54.840 -0.089 0.000 0.752 305 L CB -0.998 41.014 42.059 -0.079 0.000 0.906 305 L HN 0.346 nan 8.230 nan 0.000 0.436 306 G N 0.432 109.146 108.800 -0.145 0.000 2.446 306 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.217 306 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.217 306 G C 1.634 176.377 174.900 -0.261 0.000 1.168 306 G CA 0.703 45.690 45.100 -0.188 0.000 0.771 306 G HN 0.215 nan 8.290 nan 0.000 0.551 307 L N -0.134 120.943 121.223 -0.243 0.000 2.046 307 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 307 L C 3.181 179.877 176.870 -0.290 0.000 1.077 307 L CA 0.902 55.548 54.840 -0.323 0.000 0.747 307 L CB -0.316 41.632 42.059 -0.184 0.000 0.896 307 L HN 0.151 nan 8.230 nan 0.000 0.432 308 Q N -0.189 119.510 119.800 -0.169 0.000 2.170 308 Q HA -0.137 4.201 4.340 -0.003 0.000 0.203 308 Q C 2.232 178.153 176.000 -0.131 0.000 0.976 308 Q CA 1.638 57.373 55.803 -0.114 0.000 0.858 308 Q CB -0.573 28.124 28.738 -0.069 0.000 0.907 308 Q HN 0.585 nan 8.270 nan 0.000 0.433 309 G N 0.580 109.276 108.800 -0.174 0.000 2.404 309 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.214 309 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.214 309 G C 1.575 176.358 174.900 -0.196 0.000 1.189 309 G CA 1.323 46.329 45.100 -0.156 0.000 0.789 309 G HN 0.368 nan 8.290 nan 0.000 0.533 310 V N -0.593 119.085 119.914 -0.394 0.000 2.515 310 V HA -0.019 4.099 4.120 -0.003 0.000 0.250 310 V C 2.588 178.531 176.094 -0.252 0.000 1.058 310 V CA 1.547 63.519 62.300 -0.546 0.000 1.064 310 V CB -0.655 30.362 31.823 -1.343 0.000 0.675 310 V HN 0.206 nan 8.190 nan 0.000 0.461 311 L N 0.998 122.076 121.223 -0.241 0.000 2.017 311 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 311 L C 2.671 179.640 176.870 0.166 0.000 1.073 311 L CA 2.512 57.453 54.840 0.168 0.000 0.745 311 L CB -0.952 41.176 42.059 0.115 0.000 0.894 311 L HN 0.392 nan 8.230 nan 0.000 0.432 312 R N -0.337 120.198 120.500 0.058 0.000 2.091 312 R HA -0.187 4.151 4.340 -0.003 0.000 0.238 312 R C 2.163 178.513 176.300 0.083 0.000 1.136 312 R CA 2.126 58.261 56.100 0.058 0.000 0.959 312 R CB -1.210 29.099 30.300 0.015 0.000 0.856 312 R HN 0.470 nan 8.270 nan 0.000 0.437 313 L N 0.093 121.371 121.223 0.092 0.000 2.012 313 L HA 0.029 4.367 4.340 -0.003 0.000 0.210 313 L C 2.121 179.085 176.870 0.156 0.000 1.073 313 L CA 2.538 57.447 54.840 0.116 0.000 0.748 313 L CB -1.358 40.791 42.059 0.150 0.000 0.891 313 L HN 0.314 nan 8.230 nan 0.000 0.431 314 G N -0.709 108.307 108.800 0.360 0.000 2.440 314 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 314 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 314 G C 1.682 176.690 174.900 0.181 0.000 1.154 314 G CA 0.622 45.919 45.100 0.328 0.000 0.767 314 G HN 0.310 nan 8.290 nan 0.000 0.552 315 R N -0.122 120.481 120.500 0.172 0.000 2.081 315 R HA 0.042 4.380 4.340 -0.003 0.000 0.235 315 R C 2.694 179.040 176.300 0.075 0.000 1.131 315 R CA 1.206 57.376 56.100 0.117 0.000 0.960 315 R CB -0.664 29.696 30.300 0.100 0.000 0.856 315 R HN 0.445 nan 8.270 nan 0.000 0.436 316 M N 0.296 119.927 119.600 0.053 0.000 2.132 316 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 316 M C 2.156 178.454 176.300 -0.004 0.000 1.065 316 M CA 1.615 56.928 55.300 0.023 0.000 1.122 316 M CB -0.271 32.336 32.600 0.012 0.000 1.365 316 M HN 0.001 nan 8.290 nan 0.000 0.411 317 K N 0.354 120.717 120.400 -0.062 0.000 2.057 317 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 317 K C 1.568 178.201 176.600 0.056 0.000 1.049 317 K CA 1.381 57.571 56.287 -0.162 0.000 0.931 317 K CB -0.181 31.956 32.500 -0.604 0.000 0.714 317 K HN 0.272 nan 8.250 nan 0.000 0.440 318 D N 0.777 121.264 120.400 0.144 0.000 2.117 318 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 318 D C 1.572 177.930 176.300 0.097 0.000 0.987 318 D CA 1.190 55.292 54.000 0.170 0.000 0.829 318 D CB -0.025 40.857 40.800 0.137 0.000 0.961 318 D HN 0.278 nan 8.370 nan 0.000 0.460 319 E N -0.371 119.869 120.200 0.067 0.000 2.347 319 E HA 0.059 4.407 4.350 -0.003 0.000 0.196 319 E C 1.127 177.752 176.600 0.043 0.000 1.008 319 E CA 0.511 56.940 56.400 0.048 0.000 0.852 319 E CB 0.102 29.825 29.700 0.038 0.000 0.783 319 E HN 0.308 nan 8.360 nan 0.000 0.505 320 G N 1.400 110.226 108.800 0.043 0.000 2.147 320 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.244 320 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.244 320 G C 0.879 175.793 174.900 0.022 0.000 1.005 320 G CA 0.806 45.927 45.100 0.035 0.000 0.713 320 G HN 0.397 nan 8.290 nan 0.000 0.515 321 T N -3.049 111.514 114.554 0.016 0.000 3.122 321 T HA 0.656 5.004 4.350 -0.003 0.000 0.250 321 T C 0.939 175.643 174.700 0.007 0.000 1.067 321 T CA 1.081 63.190 62.100 0.014 0.000 0.966 321 T CB 0.907 69.785 68.868 0.016 0.000 1.002 321 T HN 1.595 nan 8.240 nan 0.000 0.542 322 A N 1.348 124.164 122.820 -0.006 0.000 2.249 322 A HA 0.837 5.155 4.320 -0.003 0.000 0.314 322 A C 0.565 178.147 177.584 -0.004 0.000 1.290 322 A CA -0.747 51.280 52.037 -0.016 0.000 0.893 322 A CB 0.158 19.126 19.000 -0.054 0.000 1.165 322 A HN 0.659 nan 8.150 nan 0.000 0.530 323 A N 1.907 124.735 122.820 0.013 0.000 2.351 323 A HA 0.460 4.778 4.320 -0.003 0.000 0.257 323 A C 1.535 179.148 177.584 0.049 0.000 1.087 323 A CA 0.127 52.184 52.037 0.033 0.000 0.798 323 A CB 0.079 19.098 19.000 0.032 0.000 1.033 323 A HN 1.974 nan 8.150 nan 0.000 0.488 324 V N -0.246 119.726 119.914 0.096 0.000 2.453 324 V HA -0.232 3.886 4.120 -0.003 0.000 0.252 324 V C 1.603 177.787 176.094 0.151 0.000 1.068 324 V CA 2.644 65.045 62.300 0.169 0.000 1.070 324 V CB -1.280 30.764 31.823 0.368 0.000 0.664 324 V HN 0.859 nan 8.190 nan 0.000 0.461 325 E N 1.002 121.267 120.200 0.108 0.000 2.204 325 E HA -0.030 4.318 4.350 -0.003 0.000 0.195 325 E C 1.970 178.606 176.600 0.061 0.000 0.990 325 E CA 1.618 58.074 56.400 0.093 0.000 0.821 325 E CB -0.563 29.175 29.700 0.063 0.000 0.750 325 E HN 0.739 nan 8.360 nan 0.000 0.477 326 I N 0.539 121.133 120.570 0.040 0.000 2.286 326 I HA -0.277 3.891 4.170 -0.003 0.000 0.248 326 I C 1.962 178.084 176.117 0.008 0.000 1.115 326 I CA 1.260 62.571 61.300 0.017 0.000 1.392 326 I CB -0.618 37.389 38.000 0.011 0.000 1.065 326 I HN 0.090 nan 8.210 nan 0.000 0.418 327 T N 0.184 114.750 114.554 0.020 0.000 2.759 327 T HA -0.164 4.184 4.350 -0.003 0.000 0.269 327 T C 2.153 176.801 174.700 -0.086 0.000 1.042 327 T CA 1.771 63.872 62.100 0.001 0.000 1.140 327 T CB -0.227 68.651 68.868 0.017 0.000 0.864 327 T HN 0.308 nan 8.240 nan 0.000 0.455 328 S N 1.139 116.808 115.700 -0.051 0.000 2.370 328 S HA -0.051 4.417 4.470 -0.003 0.000 0.226 328 S C 2.027 176.542 174.600 -0.140 0.000 1.033 328 S CA 1.005 59.123 58.200 -0.137 0.000 1.011 328 S CB -0.470 62.831 63.200 0.169 0.000 0.852 328 S HN 0.444 nan 8.310 nan 0.000 0.457 329 I N 1.215 121.752 120.570 -0.056 0.000 2.127 329 I HA -0.241 3.927 4.170 -0.003 0.000 0.241 329 I C 2.381 178.440 176.117 -0.097 0.000 1.075 329 I CA 1.136 62.403 61.300 -0.055 0.000 1.334 329 I CB -0.336 37.643 38.000 -0.035 0.000 1.040 329 I HN 0.292 nan 8.210 nan 0.000 0.405 330 M N 0.180 119.716 119.600 -0.107 0.000 2.200 330 M HA -0.133 4.346 4.480 -0.003 0.000 0.265 330 M C 2.273 178.473 176.300 -0.165 0.000 1.066 330 M CA 1.523 56.742 55.300 -0.135 0.000 1.127 330 M CB -1.126 31.398 32.600 -0.127 0.000 1.379 330 M HN 0.084 nan 8.290 nan 0.000 0.420 331 K N 0.769 121.047 120.400 -0.202 0.000 2.057 331 K HA -0.145 4.173 4.320 -0.003 0.000 0.207 331 K C 2.142 178.627 176.600 -0.191 0.000 1.049 331 K CA 1.594 57.745 56.287 -0.228 0.000 0.931 331 K CB -0.317 31.971 32.500 -0.353 0.000 0.714 331 K HN 0.217 nan 8.250 nan 0.000 0.440 332 R N -0.030 120.348 120.500 -0.204 0.000 2.075 332 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 332 R C 2.060 178.314 176.300 -0.077 0.000 1.126 332 R CA 1.888 57.934 56.100 -0.088 0.000 0.963 332 R CB -0.422 29.858 30.300 -0.033 0.000 0.858 332 R HN 0.347 nan 8.270 nan 0.000 0.435 333 N N -0.289 118.354 118.700 -0.095 0.000 2.135 333 N HA -0.089 4.650 4.740 -0.003 0.000 0.186 333 N C 1.552 176.999 175.510 -0.105 0.000 1.027 333 N CA 1.970 54.965 53.050 -0.092 0.000 0.849 333 N CB -0.065 38.363 38.487 -0.098 0.000 1.002 333 N HN 0.052 nan 8.380 nan 0.000 0.425 334 S N -0.624 115.000 115.700 -0.127 0.000 2.359 334 S HA -0.153 4.315 4.470 -0.003 0.000 0.224 334 S C 2.239 176.778 174.600 -0.103 0.000 1.035 334 S CA 1.227 59.349 58.200 -0.131 0.000 1.018 334 S CB -0.649 62.458 63.200 -0.156 0.000 0.876 334 S HN 0.541 nan 8.310 nan 0.000 0.448 335 C N 1.257 120.503 119.300 -0.089 0.000 2.432 335 C HA -0.007 4.451 4.460 -0.003 0.000 0.277 335 C C 2.955 177.901 174.990 -0.073 0.000 1.249 335 C CA 0.555 59.527 59.018 -0.077 0.000 1.725 335 C CB -1.768 25.934 27.740 -0.063 0.000 2.028 335 C HN 0.736 nan 8.230 nan 0.000 0.477 336 G N 0.457 109.217 108.800 -0.066 0.000 2.421 336 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.216 336 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.216 336 G C 1.714 176.575 174.900 -0.066 0.000 1.171 336 G CA 0.732 45.797 45.100 -0.059 0.000 0.775 336 G HN 0.446 nan 8.290 nan 0.000 0.543 337 K N 0.881 121.235 120.400 -0.077 0.000 2.155 337 K HA 0.154 4.472 4.320 -0.003 0.000 0.203 337 K C 2.848 179.397 176.600 -0.086 0.000 1.052 337 K CA 0.992 57.228 56.287 -0.084 0.000 0.948 337 K CB -0.592 31.849 32.500 -0.098 0.000 0.728 337 K HN 0.266 nan 8.250 nan 0.000 0.448 338 A N 1.613 124.381 122.820 -0.087 0.000 1.877 338 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 338 A C 2.202 179.743 177.584 -0.072 0.000 1.186 338 A CA 1.195 53.182 52.037 -0.084 0.000 0.620 338 A CB -0.574 18.376 19.000 -0.083 0.000 0.822 338 A HN 0.202 nan 8.150 nan 0.000 0.443 339 L N 0.350 121.532 121.223 -0.068 0.000 2.012 339 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 339 L C 1.667 178.506 176.870 -0.052 0.000 1.073 339 L CA 2.586 57.391 54.840 -0.058 0.000 0.748 339 L CB -0.855 41.169 42.059 -0.060 0.000 0.891 339 L HN 0.363 nan 8.230 nan 0.000 0.431 340 D N -0.280 120.087 120.400 -0.054 0.000 2.133 340 D HA -0.225 4.413 4.640 -0.003 0.000 0.195 340 D C 2.329 178.599 176.300 -0.051 0.000 0.997 340 D CA 1.997 55.967 54.000 -0.050 0.000 0.840 340 D CB -0.209 40.558 40.800 -0.055 0.000 0.947 340 D HN 0.449 nan 8.370 nan 0.000 0.452 341 I N 1.052 121.586 120.570 -0.061 0.000 2.226 341 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 341 I C 2.487 178.582 176.117 -0.036 0.000 1.100 341 I CA 0.983 62.249 61.300 -0.056 0.000 1.374 341 I CB -0.221 37.734 38.000 -0.076 0.000 1.057 341 I HN -0.075 nan 8.210 nan 0.000 0.413 342 A N 0.831 123.626 122.820 -0.041 0.000 1.940 342 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 342 A C 2.400 179.968 177.584 -0.027 0.000 1.176 342 A CA 1.678 53.696 52.037 -0.030 0.000 0.631 342 A CB -0.572 18.411 19.000 -0.028 0.000 0.814 342 A HN 0.332 nan 8.150 nan 0.000 0.446 343 R N -0.830 119.651 120.500 -0.031 0.000 2.073 343 R HA 0.060 4.399 4.340 -0.003 0.000 0.229 343 R C 2.131 178.415 176.300 -0.026 0.000 1.120 343 R CA 1.197 57.279 56.100 -0.029 0.000 0.967 343 R CB -0.458 29.824 30.300 -0.029 0.000 0.862 343 R HN 0.491 nan 8.270 nan 0.000 0.436 344 L N 0.250 121.458 121.223 -0.025 0.000 2.012 344 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 344 L C 2.654 179.518 176.870 -0.010 0.000 1.073 344 L CA 1.438 56.268 54.840 -0.017 0.000 0.748 344 L CB -0.594 41.454 42.059 -0.018 0.000 0.891 344 L HN 0.289 nan 8.230 nan 0.000 0.431 345 A N 0.057 122.874 122.820 -0.006 0.000 1.877 345 A HA -0.276 4.042 4.320 -0.003 0.000 0.216 345 A C 2.291 179.844 177.584 -0.051 0.000 1.186 345 A CA 1.924 53.957 52.037 -0.006 0.000 0.620 345 A CB -0.535 18.474 19.000 0.016 0.000 0.822 345 A HN 0.314 nan 8.150 nan 0.000 0.443 346 R N 0.626 121.096 120.500 -0.050 0.000 2.091 346 R HA -0.150 4.188 4.340 -0.003 0.000 0.238 346 R C 0.953 177.207 176.300 -0.077 0.000 1.136 346 R CA 2.167 58.224 56.100 -0.070 0.000 0.959 346 R CB -0.733 29.537 30.300 -0.050 0.000 0.856 346 R HN 0.483 nan 8.270 nan 0.000 0.437 347 D N -0.505 119.864 120.400 -0.051 0.000 2.371 347 D HA -0.063 4.575 4.640 -0.003 0.000 0.221 347 D C 1.276 177.551 176.300 -0.041 0.000 0.986 347 D CA 0.883 54.859 54.000 -0.040 0.000 0.899 347 D CB 0.014 40.800 40.800 -0.022 0.000 0.902 347 D HN 0.386 nan 8.370 nan 0.000 0.530 348 M N -0.227 119.337 119.600 -0.059 0.000 2.502 348 M HA 0.123 4.601 4.480 -0.003 0.000 0.243 348 M C 0.274 176.477 176.300 -0.161 0.000 1.130 348 M CA 0.297 55.569 55.300 -0.048 0.000 1.055 348 M CB 0.550 33.148 32.600 -0.003 0.000 1.457 348 M HN -0.176 nan 8.290 nan 0.000 0.488 349 L N -0.173 120.875 121.223 -0.291 0.000 2.325 349 L HA 0.612 4.950 4.340 -0.003 0.000 0.279 349 L C 0.624 177.342 176.870 -0.253 0.000 1.054 349 L CA -0.892 53.598 54.840 -0.584 0.000 0.804 349 L CB 1.128 42.850 42.059 -0.562 0.000 1.200 349 L HN 0.022 nan 8.230 nan 0.000 0.436 359 G N 0.397 109.147 108.800 -0.084 0.000 2.450 359 G HA2 0.000 3.958 3.960 -0.003 0.000 0.220 359 G HA3 0.000 3.958 3.960 -0.003 0.000 0.220 359 G C 1.737 176.599 174.900 -0.063 0.000 1.130 359 G CA 1.799 46.831 45.100 -0.114 0.000 0.760 359 G HN 0.762 nan 8.290 nan 0.000 0.557 360 V N 1.387 121.297 119.914 -0.007 0.000 2.343 360 V HA -0.162 3.956 4.120 -0.003 0.000 0.247 360 V C 3.289 179.361 176.094 -0.037 0.000 1.051 360 V CA 2.007 64.320 62.300 0.022 0.000 1.036 360 V CB -0.718 31.096 31.823 -0.015 0.000 0.654 360 V HN 0.477 nan 8.190 nan 0.000 0.451 361 A N -0.223 122.543 122.820 -0.091 0.000 2.015 361 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 361 A C 2.387 179.870 177.584 -0.167 0.000 1.163 361 A CA 1.876 53.853 52.037 -0.099 0.000 0.646 361 A CB -0.495 18.453 19.000 -0.086 0.000 0.806 361 A HN 0.530 nan 8.150 nan 0.000 0.448 362 R N -1.358 118.951 120.500 -0.318 0.000 2.057 362 R HA -0.133 4.205 4.340 -0.003 0.000 0.229 362 R C 2.080 178.126 176.300 -0.424 0.000 1.136 362 R CA 1.370 57.093 56.100 -0.628 0.000 0.952 362 R CB -0.473 29.247 30.300 -0.967 0.000 0.848 362 R HN 0.601 nan 8.270 nan 0.000 0.430 363 H N 0.527 119.455 119.070 -0.237 0.000 2.387 363 H HA -0.164 4.390 4.556 -0.003 0.000 0.299 363 H C 2.039 177.300 175.328 -0.112 0.000 1.099 363 H CA 1.671 57.631 56.048 -0.147 0.000 1.315 363 H CB -0.116 29.583 29.762 -0.105 0.000 1.380 363 H HN 0.202 nan 8.280 nan 0.000 0.513 364 L N 1.227 122.457 121.223 0.012 0.000 1.994 364 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 364 L C 2.654 179.512 176.870 -0.020 0.000 1.071 364 L CA 1.592 56.425 54.840 -0.011 0.000 0.745 364 L CB -0.972 41.074 42.059 -0.022 0.000 0.892 364 L HN 0.151 nan 8.230 nan 0.000 0.431 365 V N -2.469 117.434 119.914 -0.017 0.000 2.515 365 V HA -0.221 3.897 4.120 -0.003 0.000 0.250 365 V C 2.125 178.231 176.094 0.019 0.000 1.058 365 V CA 2.070 64.383 62.300 0.020 0.000 1.064 365 V CB -1.518 30.362 31.823 0.095 0.000 0.675 365 V HN 0.580 nan 8.190 nan 0.000 0.461 366 N N 1.004 119.714 118.700 0.016 0.000 2.043 366 N HA -0.097 4.641 4.740 -0.003 0.000 0.193 366 N C 1.819 177.293 175.510 -0.060 0.000 1.037 366 N CA 1.817 54.869 53.050 0.005 0.000 0.851 366 N CB -0.366 38.121 38.487 0.000 0.000 1.027 366 N HN 0.423 nan 8.380 nan 0.000 0.422 367 L N 1.129 122.322 121.223 -0.050 0.000 2.275 367 L HA -0.101 4.237 4.340 -0.003 0.000 0.215 367 L C 1.998 178.796 176.870 -0.120 0.000 1.119 367 L CA 0.939 55.725 54.840 -0.090 0.000 0.790 367 L CB -0.227 41.797 42.059 -0.059 0.000 0.919 367 L HN 0.212 nan 8.230 nan 0.000 0.443 368 E N -0.481 119.665 120.200 -0.090 0.000 2.106 368 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 368 E C 2.248 178.768 176.600 -0.133 0.000 0.984 368 E CA 1.118 57.464 56.400 -0.090 0.000 0.806 368 E CB 0.045 29.712 29.700 -0.056 0.000 0.750 368 E HN 0.298 nan 8.360 nan 0.000 0.458 369 V N 0.601 120.418 119.914 -0.162 0.000 2.346 369 V HA -0.189 3.929 4.120 -0.003 0.000 0.244 369 V C 2.313 178.142 176.094 -0.441 0.000 1.037 369 V CA 1.021 63.179 62.300 -0.237 0.000 1.029 369 V CB -0.254 31.451 31.823 -0.196 0.000 0.663 369 V HN 0.117 nan 8.190 nan 0.000 0.454 370 V N 0.711 120.292 119.914 -0.554 0.000 2.324 370 V HA -0.303 3.815 4.120 -0.003 0.000 0.250 370 V C 2.254 177.982 176.094 -0.610 0.000 1.060 370 V CA 2.244 63.967 62.300 -0.962 0.000 1.042 370 V CB -0.874 30.635 31.823 -0.523 0.000 0.650 370 V HN 0.603 nan 8.190 nan 0.000 0.450 371 N N 0.252 118.769 118.700 -0.306 0.000 2.443 371 N HA -0.116 4.622 4.740 -0.003 0.000 0.184 371 N C 1.657 177.098 175.510 -0.114 0.000 1.037 371 N CA 1.779 54.731 53.050 -0.164 0.000 0.896 371 N CB 0.027 38.447 38.487 -0.110 0.000 0.959 371 N HN 0.735 nan 8.380 nan 0.000 0.442 372 T N -3.215 111.253 114.554 -0.143 0.000 3.134 372 T HA 0.107 4.455 4.350 -0.003 0.000 0.260 372 T C 1.309 176.025 174.700 0.027 0.000 1.027 372 T CA -0.386 61.679 62.100 -0.058 0.000 0.913 372 T CB -0.277 68.549 68.868 -0.070 0.000 1.046 372 T HN -0.039 nan 8.240 nan 0.000 0.553 373 Y N 2.748 123.031 120.300 -0.028 0.000 2.256 373 Y HA 0.011 4.559 4.550 -0.003 0.000 0.288 373 Y C 2.118 178.028 175.900 0.017 0.000 1.155 373 Y CA 0.669 58.762 58.100 -0.011 0.000 1.203 373 Y CB -0.161 38.310 38.460 0.019 0.000 0.980 373 Y HN 0.490 nan 8.280 nan 0.000 0.530 374 E N -0.406 119.906 120.200 0.188 0.000 2.451 374 E HA 0.350 4.698 4.350 -0.003 0.000 0.194 374 E C 0.987 177.618 176.600 0.051 0.000 1.027 374 E CA 0.538 56.998 56.400 0.101 0.000 0.914 374 E CB 0.120 29.850 29.700 0.051 0.000 1.054 374 E HN 0.362 nan 8.360 nan 0.000 0.461 375 G N 1.497 110.344 108.800 0.079 0.000 2.631 375 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.504 375 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.504 375 G C 0.433 175.370 174.900 0.061 0.000 1.306 375 G CA -0.197 44.968 45.100 0.108 0.000 0.897 375 G HN 0.125 nan 8.290 nan 0.000 0.520 376 T N -2.752 111.871 114.554 0.115 0.000 3.176 376 T HA 0.328 4.676 4.350 -0.003 0.000 0.263 376 T C 1.009 175.766 174.700 0.095 0.000 1.021 376 T CA 1.114 63.255 62.100 0.069 0.000 0.905 376 T CB -0.253 68.651 68.868 0.060 0.000 1.057 376 T HN 1.411 nan 8.240 nan 0.000 0.558 377 H N -0.259 118.813 119.070 0.003 0.000 2.469 377 H HA 0.279 4.833 4.556 -0.003 0.000 0.286 377 H C -0.298 175.027 175.328 -0.005 0.000 1.106 377 H CA -0.455 55.592 56.048 -0.001 0.000 1.055 377 H CB -0.381 29.380 29.762 -0.002 0.000 1.618 377 H HN 0.175 nan 8.280 nan 0.000 0.559 378 D N 1.651 121.937 120.400 -0.191 0.000 2.740 378 D HA -0.239 4.399 4.640 -0.003 0.000 0.231 378 D C 1.188 177.349 176.300 -0.233 0.000 1.194 378 D CA 0.593 54.504 54.000 -0.148 0.000 0.673 378 D CB -1.462 39.314 40.800 -0.040 0.000 0.995 378 D HN 0.727 nan 8.370 nan 0.000 0.411 379 I N 0.640 120.922 120.570 -0.479 0.000 2.248 379 I HA -0.326 3.842 4.170 -0.003 0.000 0.248 379 I C 1.941 177.875 176.117 -0.304 0.000 1.107 379 I CA 1.291 62.319 61.300 -0.454 0.000 1.373 379 I CB -0.023 37.646 38.000 -0.552 0.000 1.055 379 I HN 0.323 nan 8.210 nan 0.000 0.418 380 H N 0.674 119.708 119.070 -0.060 0.000 2.428 380 H HA 0.026 4.579 4.556 -0.004 0.000 0.296 380 H C 2.321 177.643 175.328 -0.010 0.000 1.062 380 H CA 1.202 57.241 56.048 -0.015 0.000 1.350 380 H CB -0.352 29.404 29.762 -0.011 0.000 1.403 380 H HN 0.484 nan 8.280 nan 0.000 0.533 381 A N 1.545 124.410 122.820 0.075 0.000 1.948 381 A HA -0.145 4.173 4.320 -0.003 0.000 0.220 381 A C 2.638 180.241 177.584 0.031 0.000 1.177 381 A CA 1.274 53.335 52.037 0.041 0.000 0.636 381 A CB -0.847 18.165 19.000 0.021 0.000 0.815 381 A HN 0.274 nan 8.150 nan 0.000 0.449 382 L N -1.016 120.217 121.223 0.017 0.000 2.072 382 L HA -0.098 4.240 4.340 -0.003 0.000 0.205 382 L C 2.466 179.352 176.870 0.027 0.000 1.079 382 L CA 0.994 55.847 54.840 0.023 0.000 0.752 382 L CB -0.624 41.453 42.059 0.031 0.000 0.906 382 L HN 0.320 nan 8.230 nan 0.000 0.436 383 I N 0.226 120.815 120.570 0.031 0.000 2.145 383 I HA -0.360 3.808 4.170 -0.003 0.000 0.244 383 I C 2.474 178.622 176.117 0.052 0.000 1.075 383 I CA 1.677 63.008 61.300 0.051 0.000 1.332 383 I CB -0.248 37.813 38.000 0.101 0.000 1.033 383 I HN 0.225 nan 8.210 nan 0.000 0.410 384 L N -0.172 121.086 121.223 0.057 0.000 2.072 384 L HA -0.068 4.270 4.340 -0.003 0.000 0.205 384 L C 2.663 179.550 176.870 0.028 0.000 1.079 384 L CA 1.363 56.229 54.840 0.044 0.000 0.752 384 L CB -1.036 41.050 42.059 0.044 0.000 0.906 384 L HN 0.308 nan 8.230 nan 0.000 0.436 385 G N -0.433 108.382 108.800 0.025 0.000 2.418 385 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.217 385 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.217 385 G C 1.755 176.664 174.900 0.015 0.000 1.158 385 G CA 0.394 45.505 45.100 0.018 0.000 0.771 385 G HN 0.184 nan 8.290 nan 0.000 0.545 386 R N 0.598 121.108 120.500 0.017 0.000 2.081 386 R HA -0.018 4.320 4.340 -0.003 0.000 0.235 386 R C 2.833 179.139 176.300 0.010 0.000 1.131 386 R CA 1.465 57.572 56.100 0.012 0.000 0.960 386 R CB -0.401 29.905 30.300 0.011 0.000 0.856 386 R HN 0.296 nan 8.270 nan 0.000 0.436 387 A N 0.630 123.459 122.820 0.014 0.000 1.969 387 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 387 A C 2.006 179.596 177.584 0.010 0.000 1.169 387 A CA 1.148 53.193 52.037 0.013 0.000 0.635 387 A CB -0.288 18.724 19.000 0.020 0.000 0.810 387 A HN 0.466 nan 8.150 nan 0.000 0.445 388 Q N -1.028 118.779 119.800 0.011 0.000 2.123 388 Q HA -0.096 4.242 4.340 -0.003 0.000 0.199 388 Q C 2.093 178.096 176.000 0.006 0.000 0.966 388 Q CA 1.818 57.626 55.803 0.008 0.000 0.845 388 Q CB -0.094 28.649 28.738 0.008 0.000 0.907 388 Q HN 0.868 nan 8.270 nan 0.000 0.439 389 T N -5.169 109.389 114.554 0.006 0.000 2.990 389 T HA 0.284 4.632 4.350 -0.003 0.000 0.250 389 T C 1.397 176.099 174.700 0.003 0.000 1.041 389 T CA 0.519 62.622 62.100 0.004 0.000 1.010 389 T CB 0.777 69.648 68.868 0.005 0.000 1.003 389 T HN 0.365 nan 8.240 nan 0.000 0.499 390 G N 1.607 110.409 108.800 0.003 0.000 2.168 390 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.263 390 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.263 390 G C -0.020 174.880 174.900 0.000 0.000 0.977 390 G CA 0.385 45.485 45.100 0.001 0.000 0.659 390 G HN 0.672 nan 8.290 nan 0.000 0.533 391 I N 0.536 121.108 120.570 0.002 0.000 2.389 391 I HA 0.344 4.512 4.170 -0.003 0.000 0.288 391 I C 0.389 176.508 176.117 0.004 0.000 0.999 391 I CA -0.978 60.324 61.300 0.002 0.000 1.129 391 I CB 1.781 39.783 38.000 0.003 0.000 1.288 391 I HN 0.139 nan 8.210 nan 0.000 0.444 392 Q N 5.153 124.955 119.800 0.003 0.000 2.311 392 Q HA 0.391 4.729 4.340 -0.003 0.000 0.272 392 Q C -0.193 175.811 176.000 0.008 0.000 1.012 392 Q CA -0.144 55.662 55.803 0.005 0.000 0.891 392 Q CB 1.228 29.967 28.738 0.001 0.000 1.201 392 Q HN 0.722 nan 8.270 nan 0.000 0.391 393 A N 3.454 126.282 122.820 0.014 0.000 2.477 393 A HA 0.462 4.780 4.320 -0.003 0.000 0.246 393 A C -0.051 177.541 177.584 0.013 0.000 1.078 393 A CA 0.334 52.380 52.037 0.016 0.000 0.770 393 A CB -0.514 18.501 19.000 0.026 0.000 1.011 393 A HN 0.818 nan 8.150 nan 0.000 0.494 394 F N 0.000 119.956 119.950 0.009 0.000 2.286 394 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 394 F CA 0.000 58.003 58.000 0.005 0.000 1.383 394 F CB 0.000 39.002 39.000 0.003 0.000 1.145 394 F HN 0.000 nan 8.300 nan 0.000 0.574