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 1ltz_1_A DATA FIRST_RESID 7 DATA SEQUENCE FVVPDITTRK NVGLSHDAND FTLPQPLDRY SAEDHATWAT LYQRQCKLLP DATA SEQUENCE GRACDEFLEG LERLEVDADR VPDFNKLNEK LMAATGWKIV AVPGLIPDDV DATA SEQUENCE FFEHLANRRF PVTWWLREPH QLDYLQEPDV FHDLFGHVPL LINPVFADYL DATA SEQUENCE EAYGKGGVKA KALGALPMLA RLYWYTVEFG LINTPAGMRI YGAGILSSKS DATA SEQUENCE ESIYCLDSAS PNRVGFDLMR IMNTRYRIDT FQKTYFVIDS FKQLFDAXXX DATA SEQUENCE DFAPLYLQLA DAQPWGAGDI APDDLVL 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.801 175.800 0.001 0.000 0.967 7 F CA 0.000 58.001 58.000 0.002 0.000 1.383 7 F CB 0.000 39.000 39.000 0.001 0.000 1.145 8 V N -0.234 119.760 119.914 0.135 0.000 3.160 8 V HA 0.799 4.892 4.120 -0.044 0.000 0.310 8 V C -0.925 175.211 176.094 0.071 0.000 1.181 8 V CA -1.213 61.136 62.300 0.083 0.000 1.047 8 V CB 1.793 33.638 31.823 0.037 0.000 1.068 8 V HN 0.403 nan 8.190 nan 0.000 0.441 9 V N 3.789 123.732 119.914 0.049 0.000 2.421 9 V HA 0.251 4.345 4.120 -0.044 0.000 0.271 9 V C -1.483 174.624 176.094 0.022 0.000 1.031 9 V CA -0.558 61.763 62.300 0.035 0.000 1.032 9 V CB 0.084 31.923 31.823 0.027 0.000 1.009 9 V HN 0.966 nan 8.190 nan 0.000 0.477 10 P HA 0.194 nan 4.420 nan 0.000 0.271 10 P C -0.715 176.574 177.300 -0.018 0.000 1.218 10 P CA -0.367 62.732 63.100 -0.002 0.000 0.780 10 P CB 0.702 32.399 31.700 -0.006 0.000 0.901 11 D N 0.853 121.238 120.400 -0.025 0.000 2.383 11 D HA 0.041 4.655 4.640 -0.044 0.000 0.248 11 D C 1.237 177.462 176.300 -0.124 0.000 1.170 11 D CA -0.684 53.289 54.000 -0.044 0.000 0.977 11 D CB 0.566 41.359 40.800 -0.012 0.000 1.120 11 D HN 0.311 nan 8.370 nan 0.000 0.481 12 I N -0.446 120.006 120.570 -0.197 0.000 2.361 12 I HA -0.272 3.872 4.170 -0.044 0.000 0.251 12 I C 1.538 177.254 176.117 -0.669 0.000 1.133 12 I CA 1.249 62.287 61.300 -0.438 0.000 1.413 12 I CB -0.083 37.591 38.000 -0.543 0.000 1.073 12 I HN 0.421 nan 8.210 nan 0.000 0.424 13 T N 0.406 114.683 114.554 -0.461 0.000 2.684 13 T HA -0.196 4.128 4.350 -0.044 0.000 0.267 13 T C 1.744 176.340 174.700 -0.173 0.000 1.036 13 T CA 2.252 64.180 62.100 -0.286 0.000 1.148 13 T CB -0.464 68.466 68.868 0.103 0.000 0.863 13 T HN 0.445 nan 8.240 nan 0.000 0.436 14 T N 1.892 116.388 114.554 -0.097 0.000 2.708 14 T HA -0.071 4.253 4.350 -0.044 0.000 0.266 14 T C 2.167 176.834 174.700 -0.055 0.000 1.037 14 T CA 1.035 63.115 62.100 -0.034 0.000 1.146 14 T CB -0.186 68.672 68.868 -0.016 0.000 0.865 14 T HN 0.377 nan 8.240 nan 0.000 0.435 15 R N 0.851 121.282 120.500 -0.115 0.000 2.081 15 R HA -0.006 4.307 4.340 -0.044 0.000 0.235 15 R C 2.528 178.774 176.300 -0.091 0.000 1.131 15 R CA 0.903 56.947 56.100 -0.094 0.000 0.960 15 R CB -0.096 30.137 30.300 -0.111 0.000 0.856 15 R HN 0.213 nan 8.270 nan 0.000 0.436 16 K N 0.424 120.693 120.400 -0.220 0.000 2.148 16 K HA -0.028 4.266 4.320 -0.044 0.000 0.204 16 K C 1.190 177.920 176.600 0.217 0.000 1.050 16 K CA 0.845 57.052 56.287 -0.133 0.000 0.942 16 K CB -0.121 32.000 32.500 -0.632 0.000 0.724 16 K HN 0.244 nan 8.250 nan 0.000 0.446 17 N N 1.634 120.439 118.700 0.174 0.000 2.314 17 N HA -0.012 4.701 4.740 -0.044 0.000 0.200 17 N C 0.114 175.728 175.510 0.173 0.000 1.135 17 N CA 0.020 53.257 53.050 0.312 0.000 0.835 17 N CB 0.507 39.195 38.487 0.335 0.000 0.989 17 N HN -0.004 nan 8.380 nan 0.000 0.478 18 V N -1.684 118.294 119.914 0.107 0.000 2.655 18 V HA 0.403 4.497 4.120 -0.044 0.000 0.300 18 V C 1.382 177.508 176.094 0.054 0.000 1.044 18 V CA 0.136 62.475 62.300 0.065 0.000 1.095 18 V CB 0.479 32.325 31.823 0.039 0.000 0.952 18 V HN 0.362 nan 8.190 nan 0.000 0.485 19 G N 2.799 111.619 108.800 0.033 0.000 2.184 19 G HA2 -0.191 3.743 3.960 -0.044 0.000 0.264 19 G HA3 -0.191 3.743 3.960 -0.044 0.000 0.264 19 G C -0.398 174.503 174.900 0.001 0.000 0.975 19 G CA 0.432 45.538 45.100 0.011 0.000 0.642 19 G HN 0.990 nan 8.290 nan 0.000 0.536 20 L N 0.877 122.117 121.223 0.028 0.000 2.334 20 L HA 0.842 5.155 4.340 -0.044 0.000 0.276 20 L C 0.557 177.451 176.870 0.040 0.000 1.014 20 L CA -0.534 54.317 54.840 0.018 0.000 0.815 20 L CB 1.783 43.868 42.059 0.043 0.000 1.268 20 L HN 0.163 nan 8.230 nan 0.000 0.428 21 S N 2.315 118.017 115.700 0.004 0.000 2.722 21 S HA 0.723 5.167 4.470 -0.044 0.000 0.292 21 S C -0.974 173.647 174.600 0.034 0.000 1.135 21 S CA -0.449 57.732 58.200 -0.031 0.000 1.003 21 S CB 0.588 63.743 63.200 -0.075 0.000 1.067 21 S HN 0.796 nan 8.310 nan 0.000 0.546 22 H N 0.171 119.216 119.070 -0.043 0.000 3.016 22 H HA 0.413 4.943 4.556 -0.043 0.000 0.362 22 H C -1.546 173.707 175.328 -0.125 0.000 1.233 22 H CA -0.771 55.244 56.048 -0.055 0.000 1.124 22 H CB 0.776 30.514 29.762 -0.040 0.000 1.850 22 H HN 0.575 nan 8.280 nan 0.000 0.549 23 D N 0.633 121.075 120.400 0.069 0.000 2.425 23 D HA 0.245 4.859 4.640 -0.044 0.000 0.247 23 D C 1.245 177.492 176.300 -0.088 0.000 1.147 23 D CA 0.594 54.590 54.000 -0.006 0.000 0.879 23 D CB 1.077 41.923 40.800 0.076 0.000 1.179 23 D HN 0.613 nan 8.370 nan 0.000 0.456 24 A N 3.874 126.603 122.820 -0.151 0.000 1.972 24 A HA -0.233 4.061 4.320 -0.044 0.000 0.219 24 A C 1.877 179.446 177.584 -0.025 0.000 1.169 24 A CA 1.915 53.856 52.037 -0.161 0.000 0.635 24 A CB -0.587 18.350 19.000 -0.105 0.000 0.810 24 A HN 0.798 nan 8.150 nan 0.000 0.446 25 N N -0.492 118.237 118.700 0.048 0.000 2.349 25 N HA -0.088 4.626 4.740 -0.044 0.000 0.180 25 N C 0.946 176.606 175.510 0.249 0.000 1.024 25 N CA 1.343 54.471 53.050 0.131 0.000 0.869 25 N CB 0.038 38.569 38.487 0.073 0.000 1.022 25 N HN 0.376 nan 8.380 nan 0.000 0.433 26 D N -1.792 118.757 120.400 0.249 0.000 2.433 26 D HA 0.039 4.652 4.640 -0.044 0.000 0.211 26 D C -0.239 176.407 176.300 0.577 0.000 1.114 26 D CA -0.428 53.765 54.000 0.321 0.000 0.837 26 D CB -0.455 40.458 40.800 0.188 0.000 0.984 26 D HN 0.208 nan 8.370 nan 0.000 0.505 27 F N 0.370 120.457 119.950 0.228 0.000 2.914 27 F HA -0.258 4.244 4.527 -0.043 0.000 0.304 27 F C 0.628 176.537 175.800 0.182 0.000 0.712 27 F CA 0.988 59.101 58.000 0.188 0.000 1.211 27 F CB -2.501 36.521 39.000 0.038 0.000 1.515 27 F HN 0.182 nan 8.300 nan 0.000 0.350 28 T N -0.054 114.682 114.554 0.303 0.000 2.874 28 T HA 0.749 5.073 4.350 -0.044 0.000 0.281 28 T C -0.030 174.779 174.700 0.181 0.000 0.994 28 T CA -0.141 62.091 62.100 0.219 0.000 1.015 28 T CB 2.349 71.321 68.868 0.174 0.000 1.028 28 T HN 0.648 nan 8.240 nan 0.000 0.523 29 L N -2.090 119.223 121.223 0.150 0.000 2.469 29 L HA 0.822 5.135 4.340 -0.044 0.000 0.256 29 L C -3.183 173.712 176.870 0.043 0.000 1.006 29 L CA -2.876 52.013 54.840 0.081 0.000 0.832 29 L CB 1.086 43.179 42.059 0.057 0.000 1.421 29 L HN 0.343 nan 8.230 nan 0.000 0.410 30 P HA 0.082 nan 4.420 nan 0.000 0.271 30 P C -1.205 176.023 177.300 -0.121 0.000 1.216 30 P CA -0.088 62.991 63.100 -0.035 0.000 0.776 30 P CB 0.554 32.222 31.700 -0.054 0.000 0.881 31 Q N 4.245 123.973 119.800 -0.121 0.000 2.255 31 Q HA 0.066 4.380 4.340 -0.044 0.000 0.280 31 Q C -1.829 173.951 176.000 -0.367 0.000 1.068 31 Q CA -1.419 54.217 55.803 -0.279 0.000 0.911 31 Q CB 0.109 28.578 28.738 -0.447 0.000 1.157 31 Q HN 0.264 nan 8.270 nan 0.000 0.380 32 P HA 0.065 nan 4.420 nan 0.000 0.238 32 P C 0.181 177.152 177.300 -0.548 0.000 1.794 32 P CA 0.135 62.863 63.100 -0.619 0.000 1.088 32 P CB 0.082 31.189 31.700 -0.989 0.000 1.923 33 L N 1.174 122.227 121.223 -0.283 0.000 2.079 33 L HA -0.206 4.108 4.340 -0.044 0.000 0.210 33 L C 2.025 178.839 176.870 -0.092 0.000 1.081 33 L CA 1.743 56.528 54.840 -0.091 0.000 0.752 33 L CB -0.727 41.331 42.059 -0.002 0.000 0.896 33 L HN 0.266 nan 8.230 nan 0.000 0.433 34 D N -0.112 120.205 120.400 -0.138 0.000 2.350 34 D HA -0.181 4.433 4.640 -0.044 0.000 0.216 34 D C 1.792 178.036 176.300 -0.093 0.000 0.968 34 D CA 0.774 54.728 54.000 -0.077 0.000 0.894 34 D CB -0.220 40.534 40.800 -0.076 0.000 0.909 34 D HN 0.340 nan 8.370 nan 0.000 0.520 35 R N -0.830 119.537 120.500 -0.222 0.000 2.317 35 R HA 0.084 4.398 4.340 -0.044 0.000 0.208 35 R C -0.161 176.087 176.300 -0.086 0.000 0.914 35 R CA -0.198 55.813 56.100 -0.148 0.000 1.060 35 R CB 0.082 30.283 30.300 -0.166 0.000 1.015 35 R HN 0.176 nan 8.270 nan 0.000 0.498 36 Y N 1.186 121.535 120.300 0.082 0.000 2.335 36 Y HA 0.076 4.600 4.550 -0.044 0.000 0.331 36 Y C 1.113 176.970 175.900 -0.071 0.000 1.094 36 Y CA -0.985 57.102 58.100 -0.021 0.000 1.253 36 Y CB 0.832 39.190 38.460 -0.170 0.000 1.203 36 Y HN -0.042 nan 8.280 nan 0.000 0.508 37 S N 1.115 116.862 115.700 0.078 0.000 2.669 37 S HA 0.558 5.002 4.470 -0.044 0.000 0.270 37 S C 1.317 175.934 174.600 0.028 0.000 1.225 37 S CA -0.392 57.843 58.200 0.059 0.000 0.991 37 S CB 1.346 64.586 63.200 0.066 0.000 0.987 37 S HN 0.820 nan 8.310 nan 0.000 0.552 38 A N 0.392 123.275 122.820 0.105 0.000 1.948 38 A HA -0.171 4.123 4.320 -0.044 0.000 0.220 38 A C 2.121 179.768 177.584 0.104 0.000 1.177 38 A CA 2.005 54.128 52.037 0.143 0.000 0.636 38 A CB -1.338 17.730 19.000 0.113 0.000 0.815 38 A HN 1.029 nan 8.150 nan 0.000 0.449 39 E N -0.273 119.970 120.200 0.071 0.000 2.077 39 E HA -0.241 4.082 4.350 -0.044 0.000 0.193 39 E C 1.266 177.902 176.600 0.061 0.000 0.989 39 E CA 1.397 57.837 56.400 0.066 0.000 0.800 39 E CB -0.156 29.581 29.700 0.061 0.000 0.746 39 E HN 0.558 nan 8.360 nan 0.000 0.452 40 D N 0.000 120.416 120.400 0.026 0.000 2.117 40 D HA -0.171 4.443 4.640 -0.044 0.000 0.197 40 D C 1.881 178.187 176.300 0.010 0.000 0.987 40 D CA 1.050 55.058 54.000 0.012 0.000 0.829 40 D CB -0.387 40.420 40.800 0.011 0.000 0.961 40 D HN 0.395 nan 8.370 nan 0.000 0.460 41 H N 0.458 119.591 119.070 0.105 0.000 2.423 41 H HA 0.069 4.598 4.556 -0.044 0.000 0.297 41 H C 2.058 177.458 175.328 0.121 0.000 1.075 41 H CA 1.104 57.200 56.048 0.079 0.000 1.342 41 H CB -0.228 29.549 29.762 0.025 0.000 1.395 41 H HN 0.100 nan 8.280 nan 0.000 0.530 42 A N 0.481 123.413 122.820 0.187 0.000 1.930 42 A HA -0.131 4.162 4.320 -0.044 0.000 0.217 42 A C 2.604 180.245 177.584 0.094 0.000 1.175 42 A CA 1.834 53.946 52.037 0.126 0.000 0.627 42 A CB -0.781 18.270 19.000 0.086 0.000 0.815 42 A HN 0.364 nan 8.150 nan 0.000 0.443 43 T N -1.016 113.588 114.554 0.083 0.000 2.684 43 T HA -0.198 4.126 4.350 -0.044 0.000 0.267 43 T C 1.610 176.306 174.700 -0.006 0.000 1.036 43 T CA 1.270 63.383 62.100 0.021 0.000 1.148 43 T CB -0.377 68.511 68.868 0.033 0.000 0.863 43 T HN 0.695 nan 8.240 nan 0.000 0.436 44 W N 2.233 123.496 121.300 -0.061 0.000 2.315 44 W HA -0.219 4.416 4.660 -0.042 0.000 0.323 44 W C 2.557 179.042 176.519 -0.057 0.000 1.233 44 W CA 1.705 59.018 57.345 -0.053 0.000 1.267 44 W CB -0.839 28.653 29.460 0.054 0.000 1.160 44 W HN 0.314 nan 8.180 nan 0.000 0.474 45 A N 0.501 123.460 122.820 0.232 0.000 1.940 45 A HA -0.222 4.072 4.320 -0.044 0.000 0.219 45 A C 1.973 179.556 177.584 -0.002 0.000 1.176 45 A CA 2.699 54.819 52.037 0.139 0.000 0.631 45 A CB -1.323 17.761 19.000 0.139 0.000 0.814 45 A HN 0.360 nan 8.150 nan 0.000 0.446 46 T N 0.415 114.930 114.554 -0.065 0.000 2.746 46 T HA -0.090 4.234 4.350 -0.044 0.000 0.267 46 T C 1.807 176.353 174.700 -0.256 0.000 1.039 46 T CA 1.527 63.556 62.100 -0.119 0.000 1.142 46 T CB -0.380 68.425 68.868 -0.105 0.000 0.866 46 T HN 0.388 nan 8.240 nan 0.000 0.444 47 L N -0.531 120.398 121.223 -0.489 0.000 2.017 47 L HA -0.078 4.236 4.340 -0.044 0.000 0.208 47 L C 2.347 178.743 176.870 -0.790 0.000 1.073 47 L CA 1.546 55.856 54.840 -0.883 0.000 0.745 47 L CB -0.606 40.402 42.059 -1.752 0.000 0.894 47 L HN 0.264 nan 8.230 nan 0.000 0.432 48 Y N 1.156 120.993 120.300 -0.772 0.000 2.145 48 Y HA -0.363 4.162 4.550 -0.042 0.000 0.286 48 Y C 2.913 178.685 175.900 -0.214 0.000 1.145 48 Y CA 2.188 60.025 58.100 -0.437 0.000 1.148 48 Y CB -0.203 38.109 38.460 -0.247 0.000 0.981 48 Y HN 0.306 nan 8.280 nan 0.000 0.507 49 Q N -0.044 119.779 119.800 0.040 0.000 2.084 49 Q HA -0.222 4.092 4.340 -0.044 0.000 0.202 49 Q C 2.404 178.363 176.000 -0.068 0.000 0.978 49 Q CA 1.447 57.276 55.803 0.043 0.000 0.844 49 Q CB -0.552 28.231 28.738 0.075 0.000 0.898 49 Q HN 0.330 nan 8.270 nan 0.000 0.426 50 R N 0.114 120.537 120.500 -0.128 0.000 2.073 50 R HA -0.135 4.179 4.340 -0.044 0.000 0.234 50 R C 2.212 178.440 176.300 -0.121 0.000 1.134 50 R CA 1.777 57.803 56.100 -0.123 0.000 0.952 50 R CB -0.065 30.142 30.300 -0.156 0.000 0.850 50 R HN 0.422 nan 8.270 nan 0.000 0.433 51 Q N -0.164 119.525 119.800 -0.186 0.000 2.119 51 Q HA -0.104 4.210 4.340 -0.044 0.000 0.201 51 Q C 2.255 178.242 176.000 -0.023 0.000 0.972 51 Q CA 1.179 56.916 55.803 -0.110 0.000 0.847 51 Q CB -0.615 28.004 28.738 -0.198 0.000 0.903 51 Q HN 0.406 nan 8.270 nan 0.000 0.433 52 C N 0.717 119.965 119.300 -0.087 0.000 2.456 52 C HA -0.029 4.405 4.460 -0.044 0.000 0.279 52 C C 2.320 177.305 174.990 -0.009 0.000 1.427 52 C CA 0.284 59.281 59.018 -0.035 0.000 1.778 52 C CB -0.489 27.176 27.740 -0.125 0.000 1.842 52 C HN 0.453 nan 8.230 nan 0.000 0.531 53 K N 0.395 120.783 120.400 -0.019 0.000 2.305 53 K HA 0.103 4.397 4.320 -0.044 0.000 0.199 53 K C 1.595 178.191 176.600 -0.007 0.000 1.047 53 K CA 0.813 57.096 56.287 -0.008 0.000 0.976 53 K CB -0.025 32.469 32.500 -0.011 0.000 0.765 53 K HN 0.488 nan 8.250 nan 0.000 0.474 54 L N 0.507 121.724 121.223 -0.009 0.000 2.307 54 L HA 0.007 4.321 4.340 -0.044 0.000 0.211 54 L C 1.898 178.765 176.870 -0.006 0.000 1.099 54 L CA 0.492 55.327 54.840 -0.009 0.000 0.816 54 L CB -0.072 41.979 42.059 -0.014 0.000 0.952 54 L HN 0.101 nan 8.230 nan 0.000 0.455 55 L N -0.519 120.711 121.223 0.011 0.000 2.418 55 L HA 0.071 4.384 4.340 -0.044 0.000 0.218 55 L C -1.463 175.410 176.870 0.006 0.000 1.125 55 L CA -0.546 54.298 54.840 0.008 0.000 0.835 55 L CB -1.045 41.043 42.059 0.048 0.000 0.953 55 L HN 0.109 nan 8.230 nan 0.000 0.454 56 P HA 0.015 nan 4.420 nan 0.000 0.262 56 P C 0.866 178.160 177.300 -0.011 0.000 1.182 56 P CA 1.419 64.520 63.100 0.001 0.000 0.761 56 P CB 0.585 32.285 31.700 0.001 0.000 0.795 57 G N 3.033 111.823 108.800 -0.015 0.000 2.199 57 G HA2 -0.306 3.628 3.960 -0.044 0.000 0.254 57 G HA3 -0.306 3.628 3.960 -0.044 0.000 0.254 57 G C 1.044 175.921 174.900 -0.037 0.000 0.982 57 G CA 0.231 45.316 45.100 -0.025 0.000 0.632 57 G HN 0.549 nan 8.290 nan 0.000 0.529 58 R N -0.169 120.307 120.500 -0.039 0.000 2.610 58 R HA 0.564 4.877 4.340 -0.044 0.000 0.171 58 R C 1.439 177.695 176.300 -0.074 0.000 0.892 58 R CA 0.432 56.495 56.100 -0.061 0.000 1.086 58 R CB 0.038 30.300 30.300 -0.063 0.000 1.320 58 R HN 0.582 nan 8.270 nan 0.000 0.582 59 A N 1.988 124.768 122.820 -0.067 0.000 2.407 59 A HA 0.257 4.551 4.320 -0.044 0.000 0.248 59 A C 0.715 178.291 177.584 -0.015 0.000 1.082 59 A CA -0.456 51.532 52.037 -0.082 0.000 0.785 59 A CB -0.074 18.899 19.000 -0.046 0.000 1.020 59 A HN 0.615 nan 8.150 nan 0.000 0.489 60 C N 1.648 120.949 119.300 0.001 0.000 2.703 60 C HA 0.235 4.669 4.460 -0.044 0.000 0.411 60 C C 1.081 176.110 174.990 0.066 0.000 1.290 60 C CA -0.277 58.766 59.018 0.042 0.000 2.054 60 C CB -0.339 27.453 27.740 0.086 0.000 2.732 60 C HN 0.843 nan 8.230 nan 0.000 0.650 61 D N 1.248 121.672 120.400 0.040 0.000 2.149 61 D HA -0.111 4.503 4.640 -0.044 0.000 0.198 61 D C 1.936 178.241 176.300 0.009 0.000 0.990 61 D CA 1.905 55.918 54.000 0.021 0.000 0.839 61 D CB -0.227 40.577 40.800 0.007 0.000 0.948 61 D HN 0.806 nan 8.370 nan 0.000 0.460 62 E N -0.090 120.126 120.200 0.026 0.000 2.110 62 E HA -0.126 4.198 4.350 -0.044 0.000 0.193 62 E C 1.769 178.312 176.600 -0.093 0.000 0.988 62 E CA 0.347 56.719 56.400 -0.046 0.000 0.804 62 E CB -0.408 29.245 29.700 -0.078 0.000 0.745 62 E HN 0.303 nan 8.360 nan 0.000 0.458 63 F N 0.891 120.732 119.950 -0.181 0.000 2.075 63 F HA -0.155 4.347 4.527 -0.041 0.000 0.297 63 F C 1.732 177.397 175.800 -0.225 0.000 1.113 63 F CA 1.385 59.239 58.000 -0.243 0.000 1.218 63 F CB -0.196 38.659 39.000 -0.242 0.000 0.984 63 F HN -0.054 nan 8.300 nan 0.000 0.472 64 L N 0.141 121.312 121.223 -0.088 0.000 2.083 64 L HA -0.224 4.090 4.340 -0.044 0.000 0.209 64 L C 2.512 179.250 176.870 -0.220 0.000 1.083 64 L CA 1.911 56.651 54.840 -0.167 0.000 0.752 64 L CB -0.948 41.098 42.059 -0.022 0.000 0.899 64 L HN 0.296 nan 8.230 nan 0.000 0.433 65 E N 0.531 120.627 120.200 -0.174 0.000 2.077 65 E HA -0.187 4.136 4.350 -0.044 0.000 0.193 65 E C 2.215 178.689 176.600 -0.210 0.000 0.989 65 E CA 1.202 57.508 56.400 -0.155 0.000 0.800 65 E CB -0.161 29.471 29.700 -0.115 0.000 0.746 65 E HN 0.443 nan 8.360 nan 0.000 0.452 66 G N 1.305 109.924 108.800 -0.301 0.000 2.418 66 G HA2 -0.241 3.692 3.960 -0.044 0.000 0.217 66 G HA3 -0.241 3.692 3.960 -0.044 0.000 0.217 66 G C 1.495 176.182 174.900 -0.355 0.000 1.158 66 G CA 0.621 45.521 45.100 -0.333 0.000 0.771 66 G HN 0.243 nan 8.290 nan 0.000 0.545 67 L N 0.832 121.755 121.223 -0.500 0.000 2.079 67 L HA -0.025 4.289 4.340 -0.044 0.000 0.210 67 L C 2.712 179.481 176.870 -0.169 0.000 1.081 67 L CA 1.676 56.277 54.840 -0.398 0.000 0.752 67 L CB -0.657 41.108 42.059 -0.489 0.000 0.896 67 L HN 0.382 nan 8.230 nan 0.000 0.433 68 E N -1.500 118.607 120.200 -0.154 0.000 2.051 68 E HA -0.134 4.189 4.350 -0.044 0.000 0.189 68 E C 2.183 178.744 176.600 -0.065 0.000 0.979 68 E CA 0.413 56.770 56.400 -0.072 0.000 0.803 68 E CB -0.013 29.648 29.700 -0.066 0.000 0.761 68 E HN 0.298 nan 8.360 nan 0.000 0.451 69 R N 0.780 121.224 120.500 -0.093 0.000 2.092 69 R HA -0.041 4.273 4.340 -0.044 0.000 0.231 69 R C 2.315 178.576 176.300 -0.065 0.000 1.119 69 R CA 0.837 56.892 56.100 -0.075 0.000 0.970 69 R CB -0.696 29.551 30.300 -0.089 0.000 0.864 69 R HN 0.251 nan 8.270 nan 0.000 0.440 70 L N 0.613 121.784 121.223 -0.085 0.000 2.418 70 L HA 0.041 4.355 4.340 -0.044 0.000 0.218 70 L C 0.103 176.955 176.870 -0.029 0.000 1.125 70 L CA 0.269 55.071 54.840 -0.063 0.000 0.835 70 L CB -0.366 41.638 42.059 -0.093 0.000 0.953 70 L HN 0.220 nan 8.230 nan 0.000 0.454 71 E N -0.155 120.034 120.200 -0.019 0.000 2.320 71 E HA -0.180 4.144 4.350 -0.044 0.000 0.234 71 E C -0.210 176.414 176.600 0.039 0.000 1.183 71 E CA -0.189 56.220 56.400 0.014 0.000 0.713 71 E CB -1.535 28.167 29.700 0.003 0.000 1.226 71 E HN 0.134 nan 8.360 nan 0.000 0.382 72 V N 1.689 121.648 119.914 0.075 0.000 2.557 72 V HA -0.105 3.988 4.120 -0.044 0.000 0.301 72 V C 0.758 176.949 176.094 0.162 0.000 1.026 72 V CA 0.668 63.063 62.300 0.158 0.000 1.137 72 V CB 0.409 32.388 31.823 0.260 0.000 0.917 72 V HN 0.222 nan 8.190 nan 0.000 0.484 73 D N 3.947 124.396 120.400 0.082 0.000 2.488 73 D HA 0.276 4.890 4.640 -0.044 0.000 0.238 73 D C 0.839 177.083 176.300 -0.093 0.000 1.138 73 D CA 0.682 54.659 54.000 -0.038 0.000 0.873 73 D CB 1.025 41.736 40.800 -0.147 0.000 1.183 73 D HN 0.643 nan 8.370 nan 0.000 0.458 74 A N 2.392 125.003 122.820 -0.348 0.000 2.132 74 A HA -0.024 4.270 4.320 -0.044 0.000 0.213 74 A C 0.902 178.403 177.584 -0.139 0.000 1.154 74 A CA 0.550 52.125 52.037 -0.770 0.000 0.753 74 A CB 0.091 18.768 19.000 -0.538 0.000 0.826 74 A HN 0.604 nan 8.150 nan 0.000 0.469 75 D N -1.895 118.492 120.400 -0.022 0.000 2.500 75 D HA 0.266 4.880 4.640 -0.044 0.000 0.217 75 D C 0.477 176.796 176.300 0.033 0.000 1.159 75 D CA -0.017 54.007 54.000 0.040 0.000 0.828 75 D CB 0.383 41.170 40.800 -0.022 0.000 1.039 75 D HN 0.276 nan 8.370 nan 0.000 0.512 76 R N -0.188 120.252 120.500 -0.100 0.000 2.663 76 R HA 0.415 4.729 4.340 -0.044 0.000 0.267 76 R C -1.400 174.480 176.300 -0.700 0.000 1.038 76 R CA -0.927 55.012 56.100 -0.267 0.000 0.886 76 R CB 2.294 32.319 30.300 -0.458 0.000 1.249 76 R HN -0.171 nan 8.270 nan 0.000 0.463 77 V N 3.412 123.053 119.914 -0.456 0.000 2.493 77 V HA 0.070 4.164 4.120 -0.044 0.000 0.292 77 V C -1.958 173.731 176.094 -0.675 0.000 1.016 77 V CA -0.754 60.982 62.300 -0.941 0.000 1.097 77 V CB 0.161 31.417 31.823 -0.945 0.000 0.947 77 V HN 0.581 nan 8.190 nan 0.000 0.479 78 P HA 0.043 nan 4.420 nan 0.000 0.269 78 P C -0.336 176.942 177.300 -0.038 0.000 1.209 78 P CA -0.207 62.747 63.100 -0.243 0.000 0.776 78 P CB 0.367 32.011 31.700 -0.095 0.000 0.876 79 D N 2.685 123.083 120.400 -0.004 0.000 2.346 79 D HA 0.021 4.635 4.640 -0.044 0.000 0.260 79 D C 0.868 177.303 176.300 0.224 0.000 1.252 79 D CA 0.152 54.184 54.000 0.054 0.000 0.895 79 D CB 0.070 40.881 40.800 0.017 0.000 1.097 79 D HN 0.338 nan 8.370 nan 0.000 0.489 80 F N 2.593 122.569 119.950 0.044 0.000 2.171 80 F HA -0.199 4.302 4.527 -0.043 0.000 0.300 80 F C 2.034 177.861 175.800 0.044 0.000 1.090 80 F CA 0.408 58.441 58.000 0.056 0.000 1.293 80 F CB -0.036 39.018 39.000 0.089 0.000 1.013 80 F HN 0.398 nan 8.300 nan 0.000 0.486 81 N N 0.522 119.353 118.700 0.218 0.000 2.120 81 N HA -0.162 4.552 4.740 -0.044 0.000 0.188 81 N C 1.594 177.159 175.510 0.092 0.000 1.024 81 N CA 0.960 54.087 53.050 0.129 0.000 0.852 81 N CB -0.087 38.450 38.487 0.083 0.000 1.003 81 N HN 0.228 nan 8.380 nan 0.000 0.424 82 K N 0.879 121.328 120.400 0.081 0.000 2.057 82 K HA -0.095 4.199 4.320 -0.044 0.000 0.207 82 K C 2.094 178.726 176.600 0.053 0.000 1.049 82 K CA 0.722 57.040 56.287 0.051 0.000 0.931 82 K CB -0.221 32.298 32.500 0.031 0.000 0.714 82 K HN 0.194 nan 8.250 nan 0.000 0.440 83 L N 1.453 122.721 121.223 0.074 0.000 2.046 83 L HA -0.212 4.101 4.340 -0.044 0.000 0.208 83 L C 1.723 178.620 176.870 0.045 0.000 1.077 83 L CA 1.477 56.349 54.840 0.053 0.000 0.747 83 L CB -0.258 41.837 42.059 0.062 0.000 0.896 83 L HN 0.183 nan 8.230 nan 0.000 0.432 84 N N 0.398 119.138 118.700 0.066 0.000 2.272 84 N HA -0.212 4.502 4.740 -0.044 0.000 0.185 84 N C 1.602 177.142 175.510 0.049 0.000 1.014 84 N CA 1.440 54.527 53.050 0.063 0.000 0.870 84 N CB -0.142 38.393 38.487 0.081 0.000 0.975 84 N HN 0.549 nan 8.380 nan 0.000 0.433 85 E N 0.653 120.877 120.200 0.042 0.000 2.085 85 E HA -0.158 4.166 4.350 -0.044 0.000 0.194 85 E C 1.714 178.328 176.600 0.023 0.000 0.994 85 E CA 1.081 57.499 56.400 0.030 0.000 0.801 85 E CB 0.007 29.721 29.700 0.024 0.000 0.743 85 E HN 0.410 nan 8.360 nan 0.000 0.453 86 K N 0.339 120.750 120.400 0.018 0.000 2.044 86 K HA -0.075 4.219 4.320 -0.044 0.000 0.204 86 K C 2.213 178.819 176.600 0.009 0.000 1.049 86 K CA 0.485 56.776 56.287 0.007 0.000 0.945 86 K CB -0.151 32.347 32.500 -0.003 0.000 0.724 86 K HN -0.015 nan 8.250 nan 0.000 0.440 87 L N 1.385 122.618 121.223 0.017 0.000 2.042 87 L HA -0.142 4.172 4.340 -0.044 0.000 0.210 87 L C 2.171 179.080 176.870 0.066 0.000 1.076 87 L CA 1.672 56.530 54.840 0.029 0.000 0.749 87 L CB -0.238 41.843 42.059 0.038 0.000 0.893 87 L HN 0.179 nan 8.230 nan 0.000 0.432 88 M N -1.407 118.232 119.600 0.065 0.000 2.117 88 M HA -0.173 4.280 4.480 -0.044 0.000 0.262 88 M C 2.268 178.597 176.300 0.049 0.000 1.065 88 M CA 1.847 57.188 55.300 0.067 0.000 1.114 88 M CB -0.513 32.116 32.600 0.048 0.000 1.361 88 M HN 0.390 nan 8.290 nan 0.000 0.408 89 A N 0.062 122.901 122.820 0.032 0.000 1.933 89 A HA -0.024 4.270 4.320 -0.044 0.000 0.218 89 A C 2.291 179.886 177.584 0.019 0.000 1.175 89 A CA 1.918 53.967 52.037 0.020 0.000 0.628 89 A CB -0.859 18.148 19.000 0.012 0.000 0.814 89 A HN 0.502 nan 8.150 nan 0.000 0.444 90 A N -1.275 121.556 122.820 0.018 0.000 2.021 90 A HA 0.137 4.431 4.320 -0.044 0.000 0.216 90 A C 2.098 179.695 177.584 0.021 0.000 1.163 90 A CA 2.134 54.174 52.037 0.006 0.000 0.676 90 A CB -0.393 18.597 19.000 -0.017 0.000 0.818 90 A HN 0.835 nan 8.150 nan 0.000 0.453 91 T N -7.074 107.518 114.554 0.063 0.000 3.009 91 T HA 0.421 4.745 4.350 -0.044 0.000 0.267 91 T C 1.380 176.217 174.700 0.227 0.000 0.942 91 T CA 1.087 63.261 62.100 0.122 0.000 0.883 91 T CB 0.275 69.207 68.868 0.107 0.000 1.192 91 T HN 1.697 nan 8.240 nan 0.000 0.524 92 G N 0.700 109.594 108.800 0.158 0.000 2.184 92 G HA2 -0.227 3.707 3.960 -0.044 0.000 0.264 92 G HA3 -0.227 3.707 3.960 -0.044 0.000 0.264 92 G C -0.151 174.797 174.900 0.080 0.000 0.975 92 G CA 0.097 45.258 45.100 0.101 0.000 0.642 92 G HN 0.557 nan 8.290 nan 0.000 0.536 93 W N 1.123 122.423 121.300 -0.001 0.000 2.436 93 W HA 0.700 5.335 4.660 -0.042 0.000 0.347 93 W C 0.682 177.208 176.519 0.012 0.000 1.136 93 W CA -0.304 57.048 57.345 0.012 0.000 1.286 93 W CB 1.024 30.491 29.460 0.012 0.000 1.253 93 W HN 0.324 nan 8.180 nan 0.000 0.617 94 K N 1.623 122.173 120.400 0.249 0.000 2.477 94 K HA 0.733 5.026 4.320 -0.044 0.000 0.255 94 K C -0.862 175.853 176.600 0.191 0.000 0.952 94 K CA -0.936 55.450 56.287 0.165 0.000 0.826 94 K CB 1.939 34.494 32.500 0.091 0.000 1.331 94 K HN 0.572 nan 8.250 nan 0.000 0.437 95 I N -0.674 119.962 120.570 0.110 0.000 2.577 95 I HA 0.588 4.732 4.170 -0.044 0.000 0.300 95 I C -0.260 175.881 176.117 0.040 0.000 0.990 95 I CA -1.129 60.204 61.300 0.056 0.000 1.283 95 I CB 1.655 39.583 38.000 -0.120 0.000 1.411 95 I HN 0.492 nan 8.210 nan 0.000 0.515 96 V N 2.074 121.993 119.914 0.008 0.000 2.709 96 V HA 0.857 4.951 4.120 -0.044 0.000 0.308 96 V C 0.218 176.382 176.094 0.117 0.000 1.062 96 V CA -0.742 61.584 62.300 0.043 0.000 0.901 96 V CB 1.050 32.825 31.823 -0.079 0.000 1.003 96 V HN 1.081 nan 8.190 nan 0.000 0.425 97 A N 4.144 127.142 122.820 0.296 0.000 2.409 97 A HA 0.769 5.063 4.320 -0.044 0.000 0.262 97 A C 0.160 177.921 177.584 0.296 0.000 1.113 97 A CA 0.189 52.483 52.037 0.429 0.000 0.790 97 A CB 0.521 19.802 19.000 0.468 0.000 1.046 97 A HN 2.220 nan 8.150 nan 0.000 0.496 98 V N 0.035 120.146 119.914 0.327 0.000 3.001 98 V HA 0.678 4.772 4.120 -0.044 0.000 0.314 98 V C -2.496 173.847 176.094 0.414 0.000 1.099 98 V CA -1.928 60.548 62.300 0.295 0.000 0.989 98 V CB 1.793 33.727 31.823 0.185 0.000 1.040 98 V HN 0.561 nan 8.190 nan 0.000 0.434 99 P HA 0.290 nan 4.420 nan 0.000 0.229 99 P C 0.677 178.216 177.300 0.399 0.000 1.160 99 P CA 1.622 65.022 63.100 0.500 0.000 0.777 99 P CB 0.247 32.180 31.700 0.387 0.000 0.814 100 G N -1.363 107.588 108.800 0.251 0.000 2.455 100 G HA2 0.096 4.030 3.960 -0.044 0.000 0.223 100 G HA3 0.096 4.030 3.960 -0.044 0.000 0.223 100 G C -1.660 173.302 174.900 0.104 0.000 1.226 100 G CA -0.885 44.338 45.100 0.204 0.000 0.948 100 G HN 0.040 nan 8.290 nan 0.000 0.478 101 L N 1.759 123.029 121.223 0.079 0.000 2.540 101 L HA 0.382 4.696 4.340 -0.044 0.000 0.276 101 L C 0.805 177.624 176.870 -0.085 0.000 1.212 101 L CA 0.142 54.972 54.840 -0.017 0.000 0.893 101 L CB 0.162 42.212 42.059 -0.015 0.000 1.138 101 L HN 0.583 nan 8.230 nan 0.000 0.491 102 I N 1.070 121.526 120.570 -0.190 0.000 2.957 102 I HA 0.637 4.781 4.170 -0.044 0.000 0.310 102 I C -2.472 173.396 176.117 -0.415 0.000 1.063 102 I CA -2.822 58.228 61.300 -0.416 0.000 1.033 102 I CB 1.576 39.352 38.000 -0.373 0.000 1.230 102 I HN 0.293 nan 8.210 nan 0.000 0.447 103 P HA 0.109 nan 4.420 nan 0.000 0.267 103 P C -0.353 176.760 177.300 -0.313 0.000 1.200 103 P CA 0.051 62.942 63.100 -0.349 0.000 0.772 103 P CB 0.506 32.015 31.700 -0.319 0.000 0.855 104 D N 1.292 121.496 120.400 -0.327 0.000 2.116 104 D HA -0.200 4.414 4.640 -0.044 0.000 0.193 104 D C 1.441 177.361 176.300 -0.633 0.000 0.998 104 D CA 1.594 55.268 54.000 -0.543 0.000 0.836 104 D CB -0.436 40.082 40.800 -0.470 0.000 0.951 104 D HN 0.565 nan 8.370 nan 0.000 0.449 105 D N 0.626 120.861 120.400 -0.274 0.000 2.144 105 D HA -0.119 4.495 4.640 -0.044 0.000 0.199 105 D C 2.106 178.368 176.300 -0.064 0.000 0.984 105 D CA 0.672 54.635 54.000 -0.061 0.000 0.834 105 D CB -0.684 40.129 40.800 0.022 0.000 0.955 105 D HN 0.160 nan 8.370 nan 0.000 0.465 106 V N 0.323 120.170 119.914 -0.113 0.000 2.358 106 V HA -0.189 3.905 4.120 -0.044 0.000 0.246 106 V C 2.379 178.441 176.094 -0.053 0.000 1.047 106 V CA 1.490 63.732 62.300 -0.098 0.000 1.035 106 V CB -0.884 30.864 31.823 -0.124 0.000 0.658 106 V HN 0.050 nan 8.190 nan 0.000 0.452 107 F N 0.689 120.508 119.950 -0.218 0.000 2.069 107 F HA -0.221 4.279 4.527 -0.044 0.000 0.298 107 F C 2.131 177.901 175.800 -0.051 0.000 1.113 107 F CA 1.790 59.685 58.000 -0.176 0.000 1.214 107 F CB -0.526 38.249 39.000 -0.374 0.000 0.978 107 F HN 0.128 nan 8.300 nan 0.000 0.474 108 F N 0.187 120.173 119.950 0.060 0.000 2.161 108 F HA -0.226 4.274 4.527 -0.045 0.000 0.300 108 F C 2.477 178.208 175.800 -0.115 0.000 1.089 108 F CA 1.008 58.983 58.000 -0.042 0.000 1.282 108 F CB -0.597 38.390 39.000 -0.022 0.000 1.010 108 F HN 0.052 nan 8.300 nan 0.000 0.485 109 E N -0.101 120.129 120.200 0.050 0.000 2.110 109 E HA -0.201 4.123 4.350 -0.044 0.000 0.193 109 E C 1.980 178.498 176.600 -0.137 0.000 0.988 109 E CA 1.473 57.831 56.400 -0.070 0.000 0.804 109 E CB -0.333 29.288 29.700 -0.132 0.000 0.745 109 E HN 0.353 nan 8.360 nan 0.000 0.458 110 H N 0.120 119.128 119.070 -0.102 0.000 2.326 110 H HA -0.050 4.479 4.556 -0.044 0.000 0.301 110 H C 2.200 177.422 175.328 -0.176 0.000 1.081 110 H CA 1.617 57.578 56.048 -0.146 0.000 1.334 110 H CB -0.296 29.355 29.762 -0.186 0.000 1.385 110 H HN 0.228 nan 8.280 nan 0.000 0.504 111 L N 0.133 121.319 121.223 -0.062 0.000 2.046 111 L HA -0.129 4.185 4.340 -0.044 0.000 0.208 111 L C 2.808 179.660 176.870 -0.031 0.000 1.077 111 L CA 0.952 55.819 54.840 0.046 0.000 0.747 111 L CB -0.647 41.486 42.059 0.124 0.000 0.896 111 L HN 0.195 nan 8.230 nan 0.000 0.432 112 A N -0.283 122.516 122.820 -0.036 0.000 2.076 112 A HA -0.164 4.130 4.320 -0.044 0.000 0.220 112 A C 1.643 179.140 177.584 -0.144 0.000 1.160 112 A CA 1.464 53.459 52.037 -0.069 0.000 0.653 112 A CB -0.386 18.580 19.000 -0.056 0.000 0.801 112 A HN 0.494 nan 8.150 nan 0.000 0.455 113 N N -0.697 117.887 118.700 -0.194 0.000 2.275 113 N HA 0.131 4.845 4.740 -0.044 0.000 0.236 113 N C -0.583 174.675 175.510 -0.420 0.000 1.154 113 N CA -0.060 52.850 53.050 -0.233 0.000 0.866 113 N CB 0.360 38.766 38.487 -0.136 0.000 1.093 113 N HN 0.394 nan 8.380 nan 0.000 0.515 114 R N 0.540 120.562 120.500 -0.796 0.000 3.531 114 R HA -0.161 4.153 4.340 -0.044 0.000 0.280 114 R C -0.658 175.105 176.300 -0.895 0.000 1.130 114 R CA 0.688 55.757 56.100 -1.717 0.000 0.757 114 R CB -1.572 27.839 30.300 -1.481 0.000 1.218 114 R HN 0.245 nan 8.270 nan 0.000 0.454 115 R N 0.479 120.759 120.500 -0.367 0.000 2.437 115 R HA 0.365 4.679 4.340 -0.044 0.000 0.310 115 R C -0.830 175.605 176.300 0.225 0.000 0.955 115 R CA -0.694 55.419 56.100 0.022 0.000 0.851 115 R CB 1.188 31.515 30.300 0.045 0.000 1.161 115 R HN 0.008 nan 8.270 nan 0.000 0.446 116 F N 5.128 125.201 119.950 0.206 0.000 2.361 116 F HA 0.409 4.909 4.527 -0.044 0.000 0.364 116 F C -2.156 173.622 175.800 -0.037 0.000 1.117 116 F CA -2.608 55.473 58.000 0.135 0.000 1.071 116 F CB 1.371 40.458 39.000 0.145 0.000 1.188 116 F HN 0.311 nan 8.300 nan 0.000 0.464 117 P HA 0.163 nan 4.420 nan 0.000 0.276 117 P C -1.165 176.015 177.300 -0.199 0.000 1.243 117 P CA -0.042 62.856 63.100 -0.338 0.000 0.768 117 P CB 1.233 32.778 31.700 -0.259 0.000 0.856 118 V N 4.233 124.140 119.914 -0.012 0.000 2.444 118 V HA 0.207 4.301 4.120 -0.044 0.000 0.294 118 V C 0.376 176.561 176.094 0.153 0.000 1.022 118 V CA -0.435 61.907 62.300 0.071 0.000 0.850 118 V CB 1.602 33.376 31.823 -0.082 0.000 0.992 118 V HN 0.457 nan 8.190 nan 0.000 0.426 119 T N 6.005 120.599 114.554 0.066 0.000 2.871 119 T HA -0.031 4.293 4.350 -0.044 0.000 0.296 119 T C 1.205 175.912 174.700 0.012 0.000 0.998 119 T CA 0.230 62.284 62.100 -0.077 0.000 1.162 119 T CB 0.206 68.832 68.868 -0.403 0.000 0.947 119 T HN 0.919 nan 8.240 nan 0.000 0.536 120 W N 4.465 125.827 121.300 0.105 0.000 2.518 120 W HA 0.071 4.705 4.660 -0.043 0.000 0.273 120 W C 0.519 177.223 176.519 0.308 0.000 1.247 120 W CA -0.582 56.937 57.345 0.291 0.000 1.288 120 W CB -0.426 29.168 29.460 0.223 0.000 1.107 120 W HN 0.637 nan 8.180 nan 0.000 0.586 121 W N 2.029 122.970 121.300 -0.598 0.000 2.283 121 W HA 0.578 5.212 4.660 -0.044 0.000 0.341 121 W C -1.168 175.332 176.519 -0.032 0.000 1.206 121 W CA -1.603 55.370 57.345 -0.619 0.000 1.294 121 W CB 0.237 28.925 29.460 -1.286 0.000 1.154 121 W HN -0.314 nan 8.180 nan 0.000 0.613 122 L N 3.374 124.868 121.223 0.451 0.000 2.325 122 L HA 0.394 4.707 4.340 -0.044 0.000 0.278 122 L C 0.866 178.008 176.870 0.453 0.000 1.023 122 L CA -1.115 53.960 54.840 0.390 0.000 0.811 122 L CB 1.174 43.439 42.059 0.343 0.000 1.249 122 L HN 0.580 nan 8.230 nan 0.000 0.431 123 R N 2.643 123.358 120.500 0.358 0.000 2.740 123 R HA 0.040 4.354 4.340 -0.044 0.000 0.263 123 R C -0.705 175.658 176.300 0.105 0.000 0.997 123 R CA -0.016 56.231 56.100 0.245 0.000 1.108 123 R CB -0.023 30.354 30.300 0.130 0.000 0.969 123 R HN 0.628 nan 8.270 nan 0.000 0.431 124 E N 2.587 122.786 120.200 -0.001 0.000 2.319 124 E HA 0.092 4.416 4.350 -0.044 0.000 0.268 124 E C -1.712 174.802 176.600 -0.145 0.000 1.050 124 E CA -2.097 54.270 56.400 -0.055 0.000 0.878 124 E CB 1.059 30.725 29.700 -0.058 0.000 1.066 124 E HN 0.483 nan 8.360 nan 0.000 0.406 125 P HA -0.200 nan 4.420 nan 0.000 0.216 125 P C 0.407 177.663 177.300 -0.073 0.000 1.150 125 P CA 1.555 64.635 63.100 -0.034 0.000 0.843 125 P CB -0.116 31.608 31.700 0.040 0.000 0.787 126 H N -1.594 117.486 119.070 0.018 0.000 2.555 126 H HA 0.224 4.754 4.556 -0.044 0.000 0.283 126 H C 0.426 175.765 175.328 0.019 0.000 1.037 126 H CA -0.177 55.880 56.048 0.015 0.000 1.169 126 H CB -1.020 28.754 29.762 0.020 0.000 1.375 126 H HN 0.238 nan 8.280 nan 0.000 0.582 127 Q N 0.330 119.874 119.800 -0.427 0.000 2.158 127 Q HA 0.204 4.518 4.340 -0.044 0.000 0.306 127 Q C 0.188 176.105 176.000 -0.138 0.000 0.878 127 Q CA -0.280 55.354 55.803 -0.282 0.000 1.136 127 Q CB 0.415 28.930 28.738 -0.371 0.000 1.253 127 Q HN 0.204 nan 8.270 nan 0.000 0.441 128 L N 0.487 121.631 121.223 -0.132 0.000 2.551 128 L HA 0.070 4.384 4.340 -0.044 0.000 0.228 128 L C 0.337 177.108 176.870 -0.165 0.000 1.153 128 L CA 1.500 56.252 54.840 -0.146 0.000 0.851 128 L CB -0.281 41.681 42.059 -0.162 0.000 0.959 128 L HN 0.414 nan 8.230 nan 0.000 0.451 129 D N -3.502 116.785 120.400 -0.190 0.000 3.561 129 D HA 0.141 4.755 4.640 -0.044 0.000 0.302 129 D C 0.124 176.300 176.300 -0.207 0.000 1.417 129 D CA -0.543 53.285 54.000 -0.287 0.000 0.994 129 D CB 0.136 40.626 40.800 -0.516 0.000 1.358 129 D HN -0.052 nan 8.370 nan 0.000 0.626 130 Y N -0.756 119.517 120.300 -0.044 0.000 4.317 130 Y HA -0.254 4.269 4.550 -0.046 0.000 0.212 130 Y C 0.484 176.369 175.900 -0.026 0.000 1.080 130 Y CA -0.314 57.749 58.100 -0.061 0.000 1.735 130 Y CB -0.839 37.591 38.460 -0.049 0.000 1.567 130 Y HN 0.170 nan 8.280 nan 0.000 0.619 131 L N 0.480 121.761 121.223 0.097 0.000 2.452 131 L HA -0.029 4.285 4.340 -0.044 0.000 0.267 131 L C 1.167 178.088 176.870 0.085 0.000 1.188 131 L CA 0.723 55.613 54.840 0.085 0.000 0.821 131 L CB 1.360 43.452 42.059 0.055 0.000 1.102 131 L HN 0.401 nan 8.230 nan 0.000 0.470 132 Q N 0.401 120.261 119.800 0.099 0.000 2.586 132 Q HA 0.080 4.394 4.340 -0.044 0.000 0.243 132 Q C -0.391 175.675 176.000 0.111 0.000 0.846 132 Q CA -0.109 55.767 55.803 0.121 0.000 0.959 132 Q CB 0.671 29.482 28.738 0.123 0.000 1.227 132 Q HN 0.670 nan 8.270 nan 0.000 0.611 133 E N 2.977 123.250 120.200 0.121 0.000 2.338 133 E HA 0.232 4.556 4.350 -0.044 0.000 0.272 133 E C -2.459 174.186 176.600 0.076 0.000 1.029 133 E CA -2.004 54.476 56.400 0.134 0.000 0.872 133 E CB 0.142 29.978 29.700 0.227 0.000 1.015 133 E HN -0.037 nan 8.360 nan 0.000 0.417 134 P HA -0.022 nan 4.420 nan 0.000 0.269 134 P C -0.837 176.380 177.300 -0.138 0.000 1.215 134 P CA 0.128 63.269 63.100 0.068 0.000 0.780 134 P CB 0.517 32.330 31.700 0.190 0.000 0.898 135 D N -0.213 120.109 120.400 -0.130 0.000 2.758 135 D HA 0.074 4.687 4.640 -0.044 0.000 0.279 135 D C 0.705 176.957 176.300 -0.080 0.000 1.111 135 D CA -0.697 53.032 54.000 -0.452 0.000 1.109 135 D CB 0.457 41.071 40.800 -0.309 0.000 1.428 135 D HN 0.101 nan 8.370 nan 0.000 0.586 136 V N -0.262 119.652 119.914 0.001 0.000 2.515 136 V HA -0.103 3.990 4.120 -0.044 0.000 0.250 136 V C 1.984 178.360 176.094 0.470 0.000 1.058 136 V CA 1.548 64.020 62.300 0.287 0.000 1.064 136 V CB -0.924 31.146 31.823 0.412 0.000 0.675 136 V HN 0.507 nan 8.190 nan 0.000 0.461 137 F N 0.998 121.144 119.950 0.327 0.000 2.113 137 F HA -0.138 4.362 4.527 -0.045 0.000 0.297 137 F C 2.365 178.255 175.800 0.150 0.000 1.103 137 F CA 2.430 60.519 58.000 0.149 0.000 1.248 137 F CB -0.695 38.223 39.000 -0.137 0.000 0.999 137 F HN 0.515 nan 8.300 nan 0.000 0.475 138 H N -0.342 118.772 119.070 0.073 0.000 2.353 138 H HA -0.134 4.395 4.556 -0.044 0.000 0.300 138 H C 1.865 177.228 175.328 0.058 0.000 1.090 138 H CA 2.413 58.453 56.048 -0.013 0.000 1.327 138 H CB -0.562 29.231 29.762 0.052 0.000 1.383 138 H HN 0.205 nan 8.280 nan 0.000 0.508 139 D N -0.341 120.065 120.400 0.009 0.000 2.103 139 D HA -0.091 4.522 4.640 -0.044 0.000 0.199 139 D C 2.160 178.493 176.300 0.054 0.000 0.978 139 D CA 0.777 54.840 54.000 0.104 0.000 0.829 139 D CB -0.183 40.754 40.800 0.228 0.000 0.981 139 D HN 0.300 nan 8.370 nan 0.000 0.464 140 L N -0.462 120.814 121.223 0.088 0.000 2.095 140 L HA 0.043 4.357 4.340 -0.044 0.000 0.204 140 L C 1.999 178.894 176.870 0.043 0.000 1.080 140 L CA 1.135 56.029 54.840 0.090 0.000 0.759 140 L CB -0.547 41.669 42.059 0.261 0.000 0.914 140 L HN -0.042 nan 8.230 nan 0.000 0.439 141 F N -0.566 119.254 119.950 -0.216 0.000 2.149 141 F HA 0.085 4.585 4.527 -0.045 0.000 0.294 141 F C 2.136 177.783 175.800 -0.254 0.000 1.095 141 F CA 1.401 59.183 58.000 -0.362 0.000 1.276 141 F CB -0.530 37.832 39.000 -1.063 0.000 1.023 141 F HN 0.066 nan 8.300 nan 0.000 0.480 142 G N -0.963 107.701 108.800 -0.226 0.000 2.394 142 G HA2 -0.180 3.754 3.960 -0.044 0.000 0.214 142 G HA3 -0.180 3.754 3.960 -0.044 0.000 0.214 142 G C 1.542 176.217 174.900 -0.375 0.000 1.176 142 G CA 0.894 45.789 45.100 -0.342 0.000 0.786 142 G HN 0.409 nan 8.290 nan 0.000 0.533 143 H N -0.649 118.208 119.070 -0.354 0.000 2.388 143 H HA 0.139 4.669 4.556 -0.043 0.000 0.304 143 H C 2.885 177.919 175.328 -0.491 0.000 1.049 143 H CA 0.898 56.704 56.048 -0.403 0.000 1.371 143 H CB -0.023 29.465 29.762 -0.456 0.000 1.436 143 H HN 0.141 nan 8.280 nan 0.000 0.544 144 V N 1.710 121.411 119.914 -0.354 0.000 2.358 144 V HA -0.136 3.958 4.120 -0.044 0.000 0.246 144 V C -0.683 175.202 176.094 -0.348 0.000 1.047 144 V CA 1.636 63.690 62.300 -0.410 0.000 1.035 144 V CB -1.215 30.437 31.823 -0.284 0.000 0.658 144 V HN 0.300 nan 8.190 nan 0.000 0.452 145 P HA -0.135 nan 4.420 nan 0.000 0.219 145 P C 1.767 178.834 177.300 -0.388 0.000 1.146 145 P CA 1.005 63.828 63.100 -0.462 0.000 0.808 145 P CB -0.037 31.123 31.700 -0.900 0.000 0.779 146 L N -1.183 119.848 121.223 -0.321 0.000 2.376 146 L HA -0.028 4.286 4.340 -0.044 0.000 0.219 146 L C 1.839 178.532 176.870 -0.295 0.000 1.133 146 L CA 1.249 55.859 54.840 -0.383 0.000 0.816 146 L CB -1.112 40.543 42.059 -0.674 0.000 0.933 146 L HN -0.083 nan 8.230 nan 0.000 0.449 147 L N -1.323 119.748 121.223 -0.252 0.000 2.450 147 L HA -0.174 4.140 4.340 -0.044 0.000 0.224 147 L C 2.154 178.890 176.870 -0.223 0.000 1.149 147 L CA 0.329 55.004 54.840 -0.275 0.000 0.816 147 L CB -0.425 41.350 42.059 -0.474 0.000 0.932 147 L HN 0.254 nan 8.230 nan 0.000 0.449 148 I N 0.005 120.444 120.570 -0.218 0.000 2.756 148 I HA -0.162 3.982 4.170 -0.044 0.000 0.262 148 I C 1.272 177.291 176.117 -0.163 0.000 1.225 148 I CA 0.679 61.875 61.300 -0.173 0.000 1.472 148 I CB -0.304 37.583 38.000 -0.188 0.000 1.094 148 I HN 0.248 nan 8.210 nan 0.000 0.454 149 N N 1.502 120.076 118.700 -0.209 0.000 2.420 149 N HA 0.113 4.827 4.740 -0.044 0.000 0.249 149 N C -1.829 173.592 175.510 -0.148 0.000 1.033 149 N CA -1.460 51.461 53.050 -0.216 0.000 0.944 149 N CB 1.411 39.655 38.487 -0.405 0.000 1.113 149 N HN 0.044 nan 8.380 nan 0.000 0.502 150 P HA -0.089 nan 4.420 nan 0.000 0.222 150 P C 1.342 178.587 177.300 -0.091 0.000 1.147 150 P CA 0.644 63.700 63.100 -0.073 0.000 0.790 150 P CB 0.564 32.228 31.700 -0.061 0.000 0.780 151 V N -0.749 119.103 119.914 -0.103 0.000 2.407 151 V HA -0.171 3.923 4.120 -0.044 0.000 0.245 151 V C 2.389 178.481 176.094 -0.004 0.000 1.041 151 V CA 1.367 63.605 62.300 -0.102 0.000 1.040 151 V CB -1.390 30.413 31.823 -0.035 0.000 0.671 151 V HN -0.042 nan 8.190 nan 0.000 0.455 152 F N 1.670 121.485 119.950 -0.225 0.000 2.134 152 F HA -0.106 4.395 4.527 -0.044 0.000 0.299 152 F C 2.297 178.067 175.800 -0.049 0.000 1.097 152 F CA 1.285 59.176 58.000 -0.183 0.000 1.264 152 F CB -0.500 38.170 39.000 -0.550 0.000 1.001 152 F HN 0.070 nan 8.300 nan 0.000 0.479 153 A N 0.072 122.817 122.820 -0.125 0.000 1.883 153 A HA -0.225 4.069 4.320 -0.044 0.000 0.217 153 A C 1.990 179.609 177.584 0.059 0.000 1.186 153 A CA 2.122 54.038 52.037 -0.202 0.000 0.624 153 A CB -1.080 17.841 19.000 -0.131 0.000 0.822 153 A HN 0.426 nan 8.150 nan 0.000 0.444 154 D N -1.833 118.612 120.400 0.076 0.000 2.144 154 D HA -0.144 4.470 4.640 -0.044 0.000 0.199 154 D C 1.638 178.143 176.300 0.342 0.000 0.984 154 D CA 1.461 55.549 54.000 0.147 0.000 0.834 154 D CB -0.459 40.253 40.800 -0.146 0.000 0.955 154 D HN 0.609 nan 8.370 nan 0.000 0.465 155 Y N 1.468 121.884 120.300 0.193 0.000 2.128 155 Y HA -0.187 4.338 4.550 -0.043 0.000 0.284 155 Y C 2.131 178.094 175.900 0.106 0.000 1.154 155 Y CA 1.367 59.591 58.100 0.207 0.000 1.149 155 Y CB -0.583 37.903 38.460 0.043 0.000 0.976 155 Y HN -0.066 nan 8.280 nan 0.000 0.505 156 L N 0.214 121.282 121.223 -0.258 0.000 2.046 156 L HA -0.223 4.090 4.340 -0.044 0.000 0.208 156 L C 2.607 179.605 176.870 0.214 0.000 1.077 156 L CA 2.067 56.805 54.840 -0.170 0.000 0.747 156 L CB -0.599 41.321 42.059 -0.233 0.000 0.896 156 L HN 0.398 nan 8.230 nan 0.000 0.432 157 E N 0.129 120.544 120.200 0.358 0.000 2.077 157 E HA -0.242 4.082 4.350 -0.044 0.000 0.193 157 E C 2.151 178.828 176.600 0.128 0.000 0.989 157 E CA 1.246 57.814 56.400 0.281 0.000 0.800 157 E CB 0.030 29.881 29.700 0.253 0.000 0.746 157 E HN 0.461 nan 8.360 nan 0.000 0.452 158 A N 0.359 123.254 122.820 0.126 0.000 1.902 158 A HA -0.202 4.091 4.320 -0.044 0.000 0.217 158 A C 2.062 179.602 177.584 -0.072 0.000 1.181 158 A CA 1.489 53.543 52.037 0.029 0.000 0.623 158 A CB -1.001 18.039 19.000 0.067 0.000 0.818 158 A HN 0.604 nan 8.150 nan 0.000 0.443 159 Y N 0.833 121.019 120.300 -0.189 0.000 2.128 159 Y HA -0.140 4.384 4.550 -0.043 0.000 0.284 159 Y C 2.448 178.282 175.900 -0.110 0.000 1.154 159 Y CA 1.779 59.774 58.100 -0.175 0.000 1.149 159 Y CB -0.780 37.542 38.460 -0.230 0.000 0.976 159 Y HN 0.227 nan 8.280 nan 0.000 0.505 160 G N 0.073 108.905 108.800 0.054 0.000 2.421 160 G HA2 -0.276 3.658 3.960 -0.044 0.000 0.216 160 G HA3 -0.276 3.658 3.960 -0.044 0.000 0.216 160 G C 1.658 176.462 174.900 -0.161 0.000 1.171 160 G CA 1.095 46.194 45.100 -0.002 0.000 0.775 160 G HN 0.406 nan 8.290 nan 0.000 0.543 161 K N 0.179 120.499 120.400 -0.134 0.000 2.063 161 K HA -0.049 4.245 4.320 -0.044 0.000 0.208 161 K C 2.746 179.204 176.600 -0.237 0.000 1.048 161 K CA 0.960 57.157 56.287 -0.149 0.000 0.928 161 K CB -0.415 32.021 32.500 -0.105 0.000 0.713 161 K HN 0.279 nan 8.250 nan 0.000 0.442 162 G N 0.759 109.354 108.800 -0.341 0.000 2.418 162 G HA2 -0.228 3.706 3.960 -0.044 0.000 0.217 162 G HA3 -0.228 3.706 3.960 -0.044 0.000 0.217 162 G C 1.563 176.183 174.900 -0.466 0.000 1.158 162 G CA 0.995 45.852 45.100 -0.407 0.000 0.771 162 G HN 0.427 nan 8.290 nan 0.000 0.545 163 G N 0.379 108.682 108.800 -0.829 0.000 2.402 163 G HA2 -0.126 3.808 3.960 -0.044 0.000 0.216 163 G HA3 -0.126 3.808 3.960 -0.044 0.000 0.216 163 G C 1.778 176.280 174.900 -0.664 0.000 1.162 163 G CA 1.109 45.331 45.100 -1.464 0.000 0.777 163 G HN 0.309 nan 8.290 nan 0.000 0.539 164 V N 0.752 120.484 119.914 -0.305 0.000 2.332 164 V HA -0.196 3.898 4.120 -0.044 0.000 0.248 164 V C 2.725 178.777 176.094 -0.070 0.000 1.055 164 V CA 2.184 64.446 62.300 -0.064 0.000 1.038 164 V CB -0.321 31.475 31.823 -0.044 0.000 0.651 164 V HN 0.363 nan 8.190 nan 0.000 0.450 165 K N -0.023 120.311 120.400 -0.110 0.000 2.366 165 K HA 0.184 4.477 4.320 -0.044 0.000 0.198 165 K C 0.958 177.548 176.600 -0.017 0.000 1.044 165 K CA 0.533 56.787 56.287 -0.055 0.000 0.973 165 K CB -0.039 32.426 32.500 -0.060 0.000 0.767 165 K HN 0.466 nan 8.250 nan 0.000 0.475 166 A N 1.770 124.562 122.820 -0.047 0.000 2.488 166 A HA 0.063 4.356 4.320 -0.044 0.000 0.249 166 A C 0.716 178.280 177.584 -0.033 0.000 1.083 166 A CA 0.201 52.230 52.037 -0.013 0.000 0.768 166 A CB 0.397 19.297 19.000 -0.165 0.000 1.017 166 A HN 0.031 nan 8.150 nan 0.000 0.496 167 K N 1.375 121.769 120.400 -0.009 0.000 2.493 167 K HA 0.231 4.524 4.320 -0.044 0.000 0.201 167 K C 0.906 177.487 176.600 -0.030 0.000 1.355 167 K CA 0.803 57.084 56.287 -0.010 0.000 0.953 167 K CB -0.193 32.321 32.500 0.022 0.000 1.316 167 K HN 0.779 nan 8.250 nan 0.000 0.522 168 A N 2.659 125.468 122.820 -0.018 0.000 2.546 168 A HA 0.076 4.370 4.320 -0.044 0.000 0.243 168 A C 0.218 177.763 177.584 -0.066 0.000 1.063 168 A CA -0.189 51.845 52.037 -0.005 0.000 0.757 168 A CB -0.272 18.785 19.000 0.094 0.000 0.991 168 A HN 0.274 nan 8.150 nan 0.000 0.503 169 L N 3.069 124.276 121.223 -0.028 0.000 2.559 169 L HA 0.394 4.708 4.340 -0.044 0.000 0.274 169 L C 1.355 178.201 176.870 -0.040 0.000 1.205 169 L CA 2.181 57.001 54.840 -0.033 0.000 0.907 169 L CB 0.120 42.170 42.059 -0.014 0.000 1.153 169 L HN 1.555 nan 8.230 nan 0.000 0.490 170 G N 2.658 111.426 108.800 -0.055 0.000 2.232 170 G HA2 -0.279 3.655 3.960 -0.044 0.000 0.226 170 G HA3 -0.279 3.655 3.960 -0.044 0.000 0.226 170 G C 0.948 175.789 174.900 -0.097 0.000 0.996 170 G CA 0.374 45.447 45.100 -0.045 0.000 0.626 170 G HN 1.221 nan 8.290 nan 0.000 0.509 171 A N 0.417 123.079 122.820 -0.263 0.000 1.933 171 A HA 0.338 4.632 4.320 -0.044 0.000 0.218 171 A C 2.442 179.897 177.584 -0.216 0.000 1.175 171 A CA 1.872 53.568 52.037 -0.569 0.000 0.628 171 A CB -0.365 17.945 19.000 -1.149 0.000 0.814 171 A HN 0.775 nan 8.150 nan 0.000 0.444 172 L N -0.556 120.620 121.223 -0.079 0.000 2.017 172 L HA -0.124 4.190 4.340 -0.044 0.000 0.208 172 L C -0.373 176.570 176.870 0.122 0.000 1.073 172 L CA 1.555 56.440 54.840 0.075 0.000 0.745 172 L CB -1.595 40.505 42.059 0.068 0.000 0.894 172 L HN 0.237 nan 8.230 nan 0.000 0.432 173 P HA -0.176 nan 4.420 nan 0.000 0.216 173 P C 1.837 179.246 177.300 0.182 0.000 1.150 173 P CA 1.568 64.733 63.100 0.109 0.000 0.837 173 P CB -0.005 31.721 31.700 0.043 0.000 0.786 174 M N -1.580 118.114 119.600 0.158 0.000 2.117 174 M HA -0.135 4.319 4.480 -0.044 0.000 0.262 174 M C 2.097 178.595 176.300 0.330 0.000 1.065 174 M CA 1.761 57.194 55.300 0.222 0.000 1.114 174 M CB -0.941 31.786 32.600 0.212 0.000 1.361 174 M HN -0.085 nan 8.290 nan 0.000 0.408 175 L N -0.385 121.047 121.223 0.348 0.000 2.141 175 L HA -0.124 4.190 4.340 -0.044 0.000 0.209 175 L C 2.828 180.078 176.870 0.633 0.000 1.094 175 L CA 0.850 55.995 54.840 0.508 0.000 0.763 175 L CB -0.822 41.453 42.059 0.361 0.000 0.908 175 L HN 0.295 nan 8.230 nan 0.000 0.437 176 A N 0.423 123.539 122.820 0.494 0.000 1.902 176 A HA -0.211 4.083 4.320 -0.044 0.000 0.217 176 A C 2.371 180.278 177.584 0.538 0.000 1.181 176 A CA 1.498 53.828 52.037 0.487 0.000 0.623 176 A CB -0.416 18.811 19.000 0.377 0.000 0.818 176 A HN 0.318 nan 8.150 nan 0.000 0.443 177 R N -1.113 119.706 120.500 0.531 0.000 2.081 177 R HA -0.092 4.222 4.340 -0.044 0.000 0.235 177 R C 2.121 178.755 176.300 0.557 0.000 1.131 177 R CA 1.359 57.794 56.100 0.558 0.000 0.960 177 R CB -0.595 30.014 30.300 0.514 0.000 0.856 177 R HN 0.484 nan 8.270 nan 0.000 0.436 178 L N -0.040 121.503 121.223 0.534 0.000 2.012 178 L HA -0.223 4.091 4.340 -0.044 0.000 0.210 178 L C 2.074 179.281 176.870 0.562 0.000 1.073 178 L CA 1.765 56.935 54.840 0.550 0.000 0.748 178 L CB -0.718 41.718 42.059 0.628 0.000 0.891 178 L HN 0.123 nan 8.230 nan 0.000 0.431 179 Y N -1.162 119.382 120.300 0.407 0.000 2.181 179 Y HA -0.307 4.218 4.550 -0.043 0.000 0.288 179 Y C 2.434 178.491 175.900 0.262 0.000 1.146 179 Y CA 2.260 60.488 58.100 0.212 0.000 1.164 179 Y CB -0.526 38.026 38.460 0.154 0.000 0.982 179 Y HN 0.429 nan 8.280 nan 0.000 0.515 180 W N 0.085 121.481 121.300 0.159 0.000 2.333 180 W HA -0.314 4.317 4.660 -0.048 0.000 0.316 180 W C 1.145 177.654 176.519 -0.016 0.000 1.215 180 W CA 2.108 59.385 57.345 -0.113 0.000 1.278 180 W CB -0.985 28.016 29.460 -0.765 0.000 1.154 180 W HN 0.208 nan 8.180 nan 0.000 0.486 181 Y N 0.701 121.250 120.300 0.414 0.000 2.529 181 Y HA -0.113 4.410 4.550 -0.044 0.000 0.290 181 Y C 2.332 178.414 175.900 0.304 0.000 1.177 181 Y CA 1.248 59.586 58.100 0.396 0.000 1.305 181 Y CB 0.084 38.797 38.460 0.421 0.000 1.047 181 Y HN -0.072 nan 8.280 nan 0.000 0.522 182 T N -5.655 109.103 114.554 0.341 0.000 3.518 182 T HA -0.006 4.318 4.350 -0.044 0.000 0.211 182 T C 1.647 176.373 174.700 0.043 0.000 0.940 182 T CA 0.576 62.873 62.100 0.329 0.000 1.307 182 T CB -0.815 68.363 68.868 0.516 0.000 1.392 182 T HN -0.142 nan 8.240 nan 0.000 0.382 183 V N 2.571 122.513 119.914 0.046 0.000 2.392 183 V HA -0.097 3.996 4.120 -0.044 0.000 0.249 183 V C 2.843 178.735 176.094 -0.337 0.000 1.059 183 V CA 2.000 64.252 62.300 -0.080 0.000 1.051 183 V CB -0.772 30.742 31.823 -0.515 0.000 0.658 183 V HN 0.513 nan 8.190 nan 0.000 0.455 184 E N -0.985 118.943 120.200 -0.452 0.000 2.075 184 E HA 0.059 4.382 4.350 -0.044 0.000 0.190 184 E C 1.268 177.167 176.600 -1.168 0.000 0.969 184 E CA 1.016 56.961 56.400 -0.758 0.000 0.815 184 E CB 0.078 29.300 29.700 -0.797 0.000 0.776 184 E HN 0.668 nan 8.360 nan 0.000 0.457 185 F N 0.280 119.944 119.950 -0.476 0.000 2.791 185 F HA 0.330 4.830 4.527 -0.045 0.000 0.316 185 F C 0.923 176.653 175.800 -0.116 0.000 1.134 185 F CA -0.513 57.321 58.000 -0.276 0.000 1.222 185 F CB 1.122 39.944 39.000 -0.297 0.000 1.034 185 F HN -0.156 nan 8.300 nan 0.000 0.516 186 G N 1.373 109.938 108.800 -0.391 0.000 2.467 186 G HA2 0.525 4.459 3.960 -0.044 0.000 0.257 186 G HA3 0.525 4.459 3.960 -0.044 0.000 0.257 186 G C -0.558 174.075 174.900 -0.445 0.000 1.227 186 G CA -0.210 44.591 45.100 -0.498 0.000 0.835 186 G HN 0.119 nan 8.290 nan 0.000 0.556 187 L N 0.748 121.990 121.223 0.032 0.000 2.319 187 L HA 0.657 4.971 4.340 -0.044 0.000 0.267 187 L C -0.302 176.703 176.870 0.225 0.000 1.011 187 L CA -0.962 53.930 54.840 0.087 0.000 0.818 187 L CB 2.239 44.309 42.059 0.018 0.000 1.316 187 L HN 0.453 nan 8.230 nan 0.000 0.432 188 I N 1.185 121.812 120.570 0.096 0.000 2.533 188 I HA 0.342 4.486 4.170 -0.044 0.000 0.290 188 I C -0.885 175.186 176.117 -0.077 0.000 1.056 188 I CA -0.524 60.743 61.300 -0.055 0.000 1.057 188 I CB 1.816 39.654 38.000 -0.271 0.000 1.240 188 I HN 0.565 nan 8.210 nan 0.000 0.423 189 N N 5.344 123.995 118.700 -0.081 0.000 2.475 189 N HA 0.224 4.938 4.740 -0.044 0.000 0.267 189 N C -0.459 174.999 175.510 -0.086 0.000 1.169 189 N CA 0.254 53.262 53.050 -0.069 0.000 0.947 189 N CB 1.234 39.690 38.487 -0.052 0.000 1.061 189 N HN 0.699 nan 8.380 nan 0.000 0.466 190 T N -1.001 113.513 114.554 -0.068 0.000 2.901 190 T HA 0.466 4.789 4.350 -0.044 0.000 0.293 190 T C -2.071 172.601 174.700 -0.047 0.000 1.084 190 T CA -1.663 60.399 62.100 -0.064 0.000 1.008 190 T CB 2.060 70.893 68.868 -0.059 0.000 1.170 190 T HN 0.048 nan 8.240 nan 0.000 0.509 191 P HA 0.148 nan 4.420 nan 0.000 0.225 191 P C 0.993 178.276 177.300 -0.029 0.000 1.148 191 P CA 0.740 63.821 63.100 -0.032 0.000 0.779 191 P CB -0.141 31.543 31.700 -0.027 0.000 0.780 192 A N -1.310 121.491 122.820 -0.031 0.000 2.308 192 A HA 0.572 4.866 4.320 -0.044 0.000 0.217 192 A C 1.004 178.568 177.584 -0.033 0.000 1.216 192 A CA 0.586 52.606 52.037 -0.029 0.000 0.864 192 A CB -0.412 18.573 19.000 -0.026 0.000 0.902 192 A HN 0.320 nan 8.150 nan 0.000 0.499 193 G N -1.312 107.465 108.800 -0.038 0.000 2.371 193 G HA2 0.087 4.021 3.960 -0.044 0.000 0.663 193 G HA3 0.087 4.021 3.960 -0.044 0.000 0.663 193 G C -0.345 174.525 174.900 -0.050 0.000 1.311 193 G CA -0.370 44.705 45.100 -0.043 0.000 0.985 193 G HN 0.488 nan 8.290 nan 0.000 0.566 194 M N 0.585 120.151 119.600 -0.056 0.000 2.239 194 M HA 0.517 4.971 4.480 -0.044 0.000 0.348 194 M C 0.483 176.743 176.300 -0.068 0.000 1.239 194 M CA 0.100 55.363 55.300 -0.063 0.000 1.114 194 M CB 0.293 32.850 32.600 -0.072 0.000 1.641 194 M HN 0.611 nan 8.290 nan 0.000 0.453 195 R N 4.076 124.538 120.500 -0.063 0.000 2.905 195 R HA 0.657 4.971 4.340 -0.044 0.000 0.260 195 R C -1.367 174.898 176.300 -0.059 0.000 1.086 195 R CA -0.781 55.283 56.100 -0.061 0.000 0.978 195 R CB 1.294 31.567 30.300 -0.044 0.000 1.215 195 R HN 0.729 nan 8.270 nan 0.000 0.480 196 I N 1.688 122.210 120.570 -0.079 0.000 2.412 196 I HA 0.275 4.418 4.170 -0.044 0.000 0.296 196 I C 0.455 176.528 176.117 -0.074 0.000 0.987 196 I CA -0.378 60.850 61.300 -0.121 0.000 1.180 196 I CB 1.196 39.071 38.000 -0.208 0.000 1.340 196 I HN 0.734 nan 8.210 nan 0.000 0.455 197 Y N 3.142 123.326 120.300 -0.193 0.000 2.448 197 Y HA 0.529 5.052 4.550 -0.045 0.000 0.257 197 Y C 0.878 176.582 175.900 -0.326 0.000 1.089 197 Y CA -0.738 57.226 58.100 -0.227 0.000 1.245 197 Y CB -0.217 38.210 38.460 -0.055 0.000 1.282 197 Y HN 0.413 nan 8.280 nan 0.000 0.529 198 G N 1.217 109.584 108.800 -0.721 0.000 2.378 198 G HA2 0.383 4.316 3.960 -0.044 0.000 0.255 198 G HA3 0.383 4.316 3.960 -0.044 0.000 0.255 198 G C 0.813 175.304 174.900 -0.682 0.000 1.270 198 G CA 0.055 44.721 45.100 -0.723 0.000 0.876 198 G HN 0.578 nan 8.290 nan 0.000 0.521 199 A N 2.426 124.812 122.820 -0.723 0.000 1.933 199 A HA 0.060 4.354 4.320 -0.044 0.000 0.218 199 A C 2.560 179.823 177.584 -0.535 0.000 1.175 199 A CA 2.048 53.617 52.037 -0.779 0.000 0.628 199 A CB -0.588 17.541 19.000 -1.451 0.000 0.814 199 A HN 0.962 nan 8.150 nan 0.000 0.444 200 G N -0.367 108.025 108.800 -0.679 0.000 2.471 200 G HA2 -0.053 3.881 3.960 -0.044 0.000 0.219 200 G HA3 -0.053 3.881 3.960 -0.044 0.000 0.219 200 G C 1.407 175.970 174.900 -0.562 0.000 1.125 200 G CA 1.028 45.687 45.100 -0.736 0.000 0.775 200 G HN 0.507 nan 8.290 nan 0.000 0.548 201 I N -0.151 120.073 120.570 -0.577 0.000 2.429 201 I HA 0.049 4.192 4.170 -0.044 0.000 0.247 201 I C 2.467 178.460 176.117 -0.206 0.000 1.099 201 I CA 0.387 61.548 61.300 -0.232 0.000 1.422 201 I CB -0.172 37.718 38.000 -0.184 0.000 1.112 201 I HN 0.049 nan 8.210 nan 0.000 0.430 202 L N 0.696 121.710 121.223 -0.348 0.000 2.191 202 L HA -0.147 4.166 4.340 -0.044 0.000 0.212 202 L C 2.403 179.216 176.870 -0.095 0.000 1.103 202 L CA 1.384 56.007 54.840 -0.362 0.000 0.769 202 L CB -0.511 41.053 42.059 -0.825 0.000 0.908 202 L HN 0.346 nan 8.230 nan 0.000 0.438 203 S N -2.877 112.791 115.700 -0.053 0.000 2.575 203 S HA 0.052 4.495 4.470 -0.044 0.000 0.215 203 S C 0.818 175.490 174.600 0.119 0.000 0.966 203 S CA -0.316 57.938 58.200 0.090 0.000 0.911 203 S CB 0.152 63.404 63.200 0.086 0.000 0.780 203 S HN 0.211 nan 8.310 nan 0.000 0.514 204 S N 1.646 117.365 115.700 0.031 0.000 2.456 204 S HA 0.370 4.813 4.470 -0.044 0.000 0.316 204 S C 0.965 175.565 174.600 0.000 0.000 1.089 204 S CA -0.833 57.371 58.200 0.006 0.000 1.101 204 S CB 1.187 64.397 63.200 0.017 0.000 0.995 204 S HN 0.506 nan 8.310 nan 0.000 0.468 205 K N 3.411 123.791 120.400 -0.034 0.000 2.009 205 K HA -0.124 4.170 4.320 -0.044 0.000 0.210 205 K C 1.966 178.593 176.600 0.045 0.000 1.049 205 K CA 2.169 58.444 56.287 -0.020 0.000 0.929 205 K CB -0.768 31.697 32.500 -0.058 0.000 0.714 205 K HN 0.608 nan 8.250 nan 0.000 0.440 206 S N 0.974 116.714 115.700 0.067 0.000 2.355 206 S HA -0.110 4.334 4.470 -0.044 0.000 0.222 206 S C 2.040 176.868 174.600 0.380 0.000 1.031 206 S CA 0.787 59.128 58.200 0.234 0.000 0.993 206 S CB -0.272 63.074 63.200 0.242 0.000 0.859 206 S HN 0.285 nan 8.310 nan 0.000 0.453 207 E N 1.486 121.877 120.200 0.317 0.000 2.110 207 E HA -0.027 4.296 4.350 -0.044 0.000 0.193 207 E C 2.356 179.102 176.600 0.244 0.000 0.988 207 E CA 1.014 57.651 56.400 0.395 0.000 0.804 207 E CB -0.449 29.463 29.700 0.354 0.000 0.745 207 E HN 0.563 nan 8.360 nan 0.000 0.458 208 S N 0.750 116.521 115.700 0.117 0.000 2.383 208 S HA -0.113 4.330 4.470 -0.044 0.000 0.229 208 S C 2.070 176.689 174.600 0.032 0.000 1.030 208 S CA 0.788 59.004 58.200 0.027 0.000 1.002 208 S CB -0.113 63.081 63.200 -0.010 0.000 0.829 208 S HN 0.218 nan 8.310 nan 0.000 0.467 209 I N -0.517 120.102 120.570 0.082 0.000 2.193 209 I HA -0.145 3.999 4.170 -0.044 0.000 0.240 209 I C 2.197 178.350 176.117 0.060 0.000 1.084 209 I CA 1.251 62.586 61.300 0.058 0.000 1.365 209 I CB -0.393 37.653 38.000 0.078 0.000 1.064 209 I HN 0.265 nan 8.210 nan 0.000 0.410 210 Y N 1.951 122.251 120.300 0.001 0.000 2.181 210 Y HA -0.350 4.187 4.550 -0.022 0.000 0.288 210 Y C 2.922 178.777 175.900 -0.076 0.000 1.146 210 Y CA 1.700 59.762 58.100 -0.064 0.000 1.164 210 Y CB -0.422 37.980 38.460 -0.097 0.000 0.982 210 Y HN 0.482 nan 8.280 nan 0.000 0.515 211 C N -0.660 118.634 119.300 -0.010 0.000 2.432 211 C HA -0.013 4.421 4.460 -0.044 0.000 0.282 211 C C 2.045 176.772 174.990 -0.438 0.000 1.388 211 C CA 0.664 59.430 59.018 -0.419 0.000 1.777 211 C CB -1.644 25.736 27.740 -0.601 0.000 1.882 211 C HN 0.555 nan 8.230 nan 0.000 0.520 212 L N 0.045 121.109 121.223 -0.265 0.000 2.664 212 L HA 0.317 4.631 4.340 -0.044 0.000 0.233 212 L C 0.386 177.145 176.870 -0.186 0.000 1.113 212 L CA 0.521 55.234 54.840 -0.211 0.000 0.896 212 L CB -0.100 41.868 42.059 -0.151 0.000 1.163 212 L HN 0.220 nan 8.230 nan 0.000 0.497 213 D N 1.073 121.346 120.400 -0.213 0.000 2.656 213 D HA 0.210 4.824 4.640 -0.044 0.000 0.303 213 D C -0.771 175.367 176.300 -0.271 0.000 1.199 213 D CA 0.056 53.945 54.000 -0.185 0.000 0.797 213 D CB 0.641 41.371 40.800 -0.117 0.000 1.170 213 D HN 0.083 nan 8.370 nan 0.000 0.509 214 S N -0.856 114.639 115.700 -0.342 0.000 2.543 214 S HA 0.636 5.079 4.470 -0.044 0.000 0.273 214 S C 0.559 174.997 174.600 -0.270 0.000 1.152 214 S CA -0.439 57.516 58.200 -0.408 0.000 0.910 214 S CB 1.373 64.003 63.200 -0.949 0.000 1.105 214 S HN 0.076 nan 8.310 nan 0.000 0.465 215 A N 2.039 124.756 122.820 -0.172 0.000 2.123 215 A HA 0.233 4.527 4.320 -0.044 0.000 0.214 215 A C 1.955 179.489 177.584 -0.084 0.000 1.152 215 A CA 1.186 53.157 52.037 -0.110 0.000 0.728 215 A CB -0.834 18.123 19.000 -0.073 0.000 0.814 215 A HN 0.798 nan 8.150 nan 0.000 0.464 216 S N 0.378 116.030 115.700 -0.080 0.000 2.355 216 S HA 0.003 4.447 4.470 -0.044 0.000 0.222 216 S C -1.244 173.362 174.600 0.010 0.000 1.031 216 S CA 0.646 58.839 58.200 -0.011 0.000 0.993 216 S CB -0.938 62.294 63.200 0.054 0.000 0.859 216 S HN 0.586 nan 8.310 nan 0.000 0.453 217 P HA 0.241 nan 4.420 nan 0.000 0.274 217 P C -0.844 176.469 177.300 0.022 0.000 1.237 217 P CA -0.274 62.870 63.100 0.074 0.000 0.793 217 P CB 0.347 32.183 31.700 0.226 0.000 0.977 218 N N 1.973 120.665 118.700 -0.013 0.000 2.529 218 N HA 0.220 4.934 4.740 -0.044 0.000 0.278 218 N C 0.063 175.535 175.510 -0.064 0.000 1.146 218 N CA -0.151 52.857 53.050 -0.070 0.000 0.980 218 N CB 0.940 39.343 38.487 -0.141 0.000 1.124 218 N HN 0.311 nan 8.380 nan 0.000 0.458 219 R N 0.940 121.395 120.500 -0.075 0.000 2.388 219 R HA 0.497 4.810 4.340 -0.044 0.000 0.314 219 R C -1.009 175.220 176.300 -0.118 0.000 0.959 219 R CA -0.648 55.413 56.100 -0.065 0.000 0.851 219 R CB 1.423 31.708 30.300 -0.024 0.000 1.168 219 R HN 0.233 nan 8.270 nan 0.000 0.472 220 V N 1.727 121.520 119.914 -0.202 0.000 2.604 220 V HA 0.494 4.588 4.120 -0.044 0.000 0.305 220 V C 0.708 176.808 176.094 0.010 0.000 1.043 220 V CA -0.987 61.206 62.300 -0.179 0.000 0.888 220 V CB 2.043 33.616 31.823 -0.417 0.000 0.995 220 V HN 0.909 nan 8.190 nan 0.000 0.429 221 G N 2.048 110.888 108.800 0.067 0.000 2.441 221 G HA2 0.277 4.211 3.960 -0.044 0.000 0.243 221 G HA3 0.277 4.211 3.960 -0.044 0.000 0.243 221 G C -0.424 174.645 174.900 0.281 0.000 1.281 221 G CA -0.102 45.091 45.100 0.155 0.000 0.854 221 G HN 0.611 nan 8.290 nan 0.000 0.560 222 F N 1.967 122.034 119.950 0.194 0.000 2.629 222 F HA 0.217 4.716 4.527 -0.046 0.000 0.377 222 F C 0.246 176.104 175.800 0.097 0.000 1.101 222 F CA 0.496 58.605 58.000 0.181 0.000 1.301 222 F CB 0.782 39.852 39.000 0.118 0.000 1.062 222 F HN 0.384 nan 8.300 nan 0.000 0.583 223 D N 6.334 126.244 120.400 -0.816 0.000 2.591 223 D HA 0.060 4.674 4.640 -0.044 0.000 0.222 223 D C 0.125 175.940 176.300 -0.809 0.000 1.360 223 D CA -0.548 53.098 54.000 -0.590 0.000 0.967 223 D CB 1.180 41.847 40.800 -0.222 0.000 1.456 223 D HN 0.572 nan 8.370 nan 0.000 0.588 224 L N 4.495 125.304 121.223 -0.691 0.000 1.989 224 L HA -0.096 4.218 4.340 -0.044 0.000 0.211 224 L C 1.825 178.519 176.870 -0.293 0.000 1.071 224 L CA 1.804 56.367 54.840 -0.462 0.000 0.749 224 L CB -0.396 41.580 42.059 -0.138 0.000 0.890 224 L HN 0.520 nan 8.230 nan 0.000 0.431 225 M N -0.787 118.690 119.600 -0.204 0.000 2.175 225 M HA -0.128 4.326 4.480 -0.044 0.000 0.264 225 M C 2.403 178.669 176.300 -0.058 0.000 1.063 225 M CA 1.417 56.645 55.300 -0.119 0.000 1.119 225 M CB -1.316 31.241 32.600 -0.071 0.000 1.377 225 M HN 0.316 nan 8.290 nan 0.000 0.415 226 R N 1.429 121.881 120.500 -0.080 0.000 2.097 226 R HA -0.096 4.218 4.340 -0.044 0.000 0.236 226 R C 1.909 178.158 176.300 -0.084 0.000 1.135 226 R CA 1.953 58.043 56.100 -0.016 0.000 0.934 226 R CB -1.143 29.091 30.300 -0.109 0.000 0.846 226 R HN 0.390 nan 8.270 nan 0.000 0.431 227 I N 0.127 120.475 120.570 -0.371 0.000 2.226 227 I HA -0.281 3.863 4.170 -0.044 0.000 0.245 227 I C 2.392 178.488 176.117 -0.034 0.000 1.100 227 I CA 1.613 62.643 61.300 -0.450 0.000 1.374 227 I CB -0.240 37.380 38.000 -0.633 0.000 1.057 227 I HN 0.258 nan 8.210 nan 0.000 0.413 228 M N -0.426 119.173 119.600 -0.002 0.000 2.446 228 M HA -0.189 4.265 4.480 -0.044 0.000 0.263 228 M C 1.426 177.805 176.300 0.130 0.000 1.066 228 M CA 1.271 56.634 55.300 0.105 0.000 1.087 228 M CB -0.540 32.087 32.600 0.046 0.000 1.406 228 M HN 0.326 nan 8.290 nan 0.000 0.459 229 N N 0.339 119.114 118.700 0.126 0.000 2.273 229 N HA 0.053 4.766 4.740 -0.044 0.000 0.231 229 N C -0.956 174.698 175.510 0.240 0.000 1.134 229 N CA 0.017 53.149 53.050 0.137 0.000 0.856 229 N CB 0.647 39.191 38.487 0.094 0.000 1.068 229 N HN 0.028 nan 8.380 nan 0.000 0.510 230 T N 0.689 115.408 114.554 0.276 0.000 2.792 230 T HA 0.364 4.688 4.350 -0.044 0.000 0.280 230 T C 0.141 175.072 174.700 0.385 0.000 0.990 230 T CA -0.524 61.785 62.100 0.349 0.000 0.960 230 T CB 1.873 70.908 68.868 0.280 0.000 0.939 230 T HN 0.094 nan 8.240 nan 0.000 0.439 231 R N 1.759 122.421 120.500 0.270 0.000 2.738 231 R HA 0.423 4.737 4.340 -0.044 0.000 0.268 231 R C -0.580 175.880 176.300 0.266 0.000 1.062 231 R CA -0.312 55.868 56.100 0.134 0.000 1.158 231 R CB 0.376 30.682 30.300 0.011 0.000 1.046 231 R HN 0.745 nan 8.270 nan 0.000 0.493 232 Y N -2.014 118.255 120.300 -0.051 0.000 2.609 232 Y HA 0.617 5.139 4.550 -0.046 0.000 0.342 232 Y C -0.894 174.802 175.900 -0.339 0.000 1.058 232 Y CA -1.525 56.427 58.100 -0.248 0.000 1.055 232 Y CB 1.259 39.185 38.460 -0.889 0.000 1.292 232 Y HN 0.319 nan 8.280 nan 0.000 0.476 233 R N 1.804 122.250 120.500 -0.090 0.000 2.637 233 R HA 0.506 4.820 4.340 -0.044 0.000 0.291 233 R C 0.449 176.722 176.300 -0.043 0.000 0.963 233 R CA -0.522 55.511 56.100 -0.112 0.000 0.901 233 R CB 2.003 32.278 30.300 -0.043 0.000 1.160 233 R HN 0.969 nan 8.270 nan 0.000 0.457 234 I N -1.556 118.983 120.570 -0.052 0.000 3.462 234 I HA 0.118 4.262 4.170 -0.044 0.000 0.290 234 I C 0.620 176.780 176.117 0.072 0.000 1.236 234 I CA 0.424 61.773 61.300 0.082 0.000 1.418 234 I CB 0.229 38.260 38.000 0.052 0.000 1.102 234 I HN 0.458 nan 8.210 nan 0.000 0.441 235 D N 1.205 121.605 120.400 -0.000 0.000 2.363 235 D HA 0.091 4.705 4.640 -0.044 0.000 0.214 235 D C 0.583 176.831 176.300 -0.086 0.000 1.093 235 D CA 0.367 54.348 54.000 -0.031 0.000 0.837 235 D CB -0.160 40.615 40.800 -0.042 0.000 0.948 235 D HN 0.475 nan 8.370 nan 0.000 0.507 236 T N -3.300 111.206 114.554 -0.079 0.000 2.865 236 T HA 0.526 4.850 4.350 -0.044 0.000 0.294 236 T C -0.102 174.517 174.700 -0.135 0.000 1.119 236 T CA -0.970 61.061 62.100 -0.116 0.000 1.007 236 T CB 0.767 69.621 68.868 -0.024 0.000 1.225 236 T HN -0.131 nan 8.240 nan 0.000 0.515 237 F N 1.811 121.692 119.950 -0.116 0.000 2.628 237 F HA 0.172 4.679 4.527 -0.032 0.000 0.362 237 F C 1.543 177.286 175.800 -0.095 0.000 1.148 237 F CA -0.125 57.775 58.000 -0.168 0.000 1.352 237 F CB 0.472 39.152 39.000 -0.535 0.000 1.081 237 F HN 0.355 nan 8.300 nan 0.000 0.605 238 Q N 2.607 122.467 119.800 0.101 0.000 2.373 238 Q HA 0.078 4.392 4.340 -0.044 0.000 0.255 238 Q C 0.726 176.705 176.000 -0.034 0.000 0.980 238 Q CA 0.052 55.780 55.803 -0.125 0.000 0.882 238 Q CB 0.763 29.152 28.738 -0.583 0.000 1.249 238 Q HN 0.623 nan 8.270 nan 0.000 0.438 239 K N 0.228 120.617 120.400 -0.018 0.000 2.334 239 K HA 0.132 4.425 4.320 -0.044 0.000 0.195 239 K C -0.042 176.530 176.600 -0.048 0.000 1.045 239 K CA 0.571 56.875 56.287 0.028 0.000 1.004 239 K CB 0.777 33.311 32.500 0.056 0.000 0.837 239 K HN 0.481 nan 8.250 nan 0.000 0.510 240 T N 0.301 114.773 114.554 -0.137 0.000 2.916 240 T HA 0.436 4.759 4.350 -0.044 0.000 0.298 240 T C -1.422 173.080 174.700 -0.331 0.000 1.031 240 T CA -0.573 61.380 62.100 -0.245 0.000 0.993 240 T CB 1.194 69.855 68.868 -0.344 0.000 1.045 240 T HN -0.095 nan 8.240 nan 0.000 0.454 241 Y N 1.080 121.298 120.300 -0.136 0.000 2.393 241 Y HA 0.656 5.173 4.550 -0.054 0.000 0.341 241 Y C -0.503 175.249 175.900 -0.246 0.000 0.988 241 Y CA -1.201 56.898 58.100 -0.001 0.000 1.078 241 Y CB 1.265 39.762 38.460 0.061 0.000 1.203 241 Y HN 0.548 nan 8.280 nan 0.000 0.453 242 F N 1.961 122.077 119.950 0.278 0.000 2.421 242 F HA 0.586 5.096 4.527 -0.029 0.000 0.337 242 F C -0.359 175.594 175.800 0.255 0.000 1.105 242 F CA -1.025 57.098 58.000 0.205 0.000 1.049 242 F CB 1.274 40.390 39.000 0.193 0.000 1.139 242 F HN 0.046 nan 8.300 nan 0.000 0.479 243 V N 5.295 125.422 119.914 0.353 0.000 2.357 243 V HA 0.397 4.491 4.120 -0.044 0.000 0.284 243 V C 0.159 176.389 176.094 0.227 0.000 1.018 243 V CA -0.836 61.604 62.300 0.233 0.000 0.841 243 V CB 1.106 32.997 31.823 0.113 0.000 0.991 243 V HN 0.622 nan 8.190 nan 0.000 0.437 244 I N 0.238 120.892 120.570 0.141 0.000 2.677 244 I HA 0.551 4.695 4.170 -0.044 0.000 0.305 244 I C 0.442 176.497 176.117 -0.104 0.000 0.988 244 I CA -0.284 60.998 61.300 -0.031 0.000 1.260 244 I CB 1.298 39.130 38.000 -0.279 0.000 1.410 244 I HN 0.377 nan 8.210 nan 0.000 0.523 245 D N 1.666 121.993 120.400 -0.121 0.000 2.327 245 D HA 0.061 4.675 4.640 -0.044 0.000 0.205 245 D C 0.312 176.487 176.300 -0.208 0.000 0.989 245 D CA 0.892 54.817 54.000 -0.125 0.000 0.873 245 D CB 0.602 41.365 40.800 -0.061 0.000 0.955 245 D HN 0.749 nan 8.370 nan 0.000 0.515 246 S N -1.560 113.962 115.700 -0.297 0.000 2.578 246 S HA 0.242 4.685 4.470 -0.044 0.000 0.272 246 S C 0.115 174.463 174.600 -0.421 0.000 1.145 246 S CA -0.752 57.248 58.200 -0.333 0.000 0.835 246 S CB 0.066 63.181 63.200 -0.142 0.000 1.104 246 S HN -0.098 nan 8.310 nan 0.000 0.458 247 F N 1.301 121.132 119.950 -0.198 0.000 2.293 247 F HA 0.085 4.587 4.527 -0.041 0.000 0.300 247 F C 2.543 178.278 175.800 -0.107 0.000 1.086 247 F CA 0.604 58.482 58.000 -0.204 0.000 1.375 247 F CB -0.032 38.889 39.000 -0.133 0.000 1.045 247 F HN 0.469 nan 8.300 nan 0.000 0.516 248 K N 0.514 120.970 120.400 0.094 0.000 2.063 248 K HA -0.257 4.037 4.320 -0.044 0.000 0.208 248 K C 2.060 178.708 176.600 0.080 0.000 1.048 248 K CA 1.338 57.694 56.287 0.115 0.000 0.928 248 K CB -0.679 31.866 32.500 0.075 0.000 0.713 248 K HN 0.405 nan 8.250 nan 0.000 0.442 249 Q N 0.869 120.645 119.800 -0.040 0.000 2.135 249 Q HA -0.141 4.173 4.340 -0.044 0.000 0.204 249 Q C 2.215 178.099 176.000 -0.192 0.000 0.981 249 Q CA 1.075 56.825 55.803 -0.088 0.000 0.856 249 Q CB -0.032 28.627 28.738 -0.132 0.000 0.902 249 Q HN 0.277 nan 8.270 nan 0.000 0.425 250 L N -0.184 120.837 121.223 -0.336 0.000 1.994 250 L HA -0.182 4.132 4.340 -0.044 0.000 0.208 250 L C 2.433 179.203 176.870 -0.166 0.000 1.071 250 L CA 1.448 55.978 54.840 -0.516 0.000 0.745 250 L CB -0.511 41.116 42.059 -0.721 0.000 0.892 250 L HN 0.328 nan 8.230 nan 0.000 0.431 251 F N 1.296 121.194 119.950 -0.087 0.000 2.095 251 F HA -0.297 4.204 4.527 -0.045 0.000 0.298 251 F C 2.169 178.048 175.800 0.131 0.000 1.104 251 F CA 1.934 60.010 58.000 0.128 0.000 1.232 251 F CB -0.290 38.776 39.000 0.109 0.000 0.987 251 F HN 0.159 nan 8.300 nan 0.000 0.475 252 D N 0.826 121.245 120.400 0.032 0.000 2.263 252 D HA -0.008 4.605 4.640 -0.044 0.000 0.208 252 D C 1.310 177.596 176.300 -0.023 0.000 0.971 252 D CA 0.987 54.968 54.000 -0.032 0.000 0.867 252 D CB -0.682 40.169 40.800 0.086 0.000 0.929 252 D HN 0.338 nan 8.370 nan 0.000 0.492 258 F N 1.702 121.505 119.950 -0.246 0.000 2.743 258 F HA 0.153 4.654 4.527 -0.043 0.000 0.297 258 F C 2.328 177.681 175.800 -0.745 0.000 1.131 258 F CA 0.234 57.930 58.000 -0.507 0.000 1.426 258 F CB 0.376 38.993 39.000 -0.640 0.000 1.116 258 F HN 0.511 nan 8.300 nan 0.000 0.583 259 A N 1.837 124.544 122.820 -0.188 0.000 1.873 259 A HA -0.209 4.084 4.320 -0.044 0.000 0.218 259 A C -0.372 177.170 177.584 -0.070 0.000 1.193 259 A CA 1.708 53.707 52.037 -0.063 0.000 0.629 259 A CB -2.047 16.982 19.000 0.048 0.000 0.826 259 A HN 0.177 nan 8.150 nan 0.000 0.447 260 P HA -0.089 nan 4.420 nan 0.000 0.220 260 P C 1.443 178.698 177.300 -0.076 0.000 1.148 260 P CA 0.808 63.883 63.100 -0.041 0.000 0.803 260 P CB -0.210 31.473 31.700 -0.029 0.000 0.782 261 L N -2.031 119.081 121.223 -0.184 0.000 2.072 261 L HA -0.134 4.179 4.340 -0.044 0.000 0.205 261 L C 2.769 179.576 176.870 -0.104 0.000 1.079 261 L CA 1.530 56.248 54.840 -0.205 0.000 0.752 261 L CB -1.331 40.507 42.059 -0.368 0.000 0.906 261 L HN -0.044 nan 8.230 nan 0.000 0.436 262 Y N 0.269 120.565 120.300 -0.006 0.000 2.207 262 Y HA -0.229 4.294 4.550 -0.044 0.000 0.287 262 Y C 2.564 178.465 175.900 0.000 0.000 1.156 262 Y CA 0.495 58.596 58.100 0.003 0.000 1.182 262 Y CB -0.284 38.194 38.460 0.029 0.000 0.979 262 Y HN 0.109 nan 8.280 nan 0.000 0.521 263 L N -0.228 121.079 121.223 0.140 0.000 2.109 263 L HA -0.212 4.102 4.340 -0.044 0.000 0.207 263 L C 2.601 179.495 176.870 0.041 0.000 1.086 263 L CA 1.196 56.084 54.840 0.080 0.000 0.760 263 L CB -0.551 41.543 42.059 0.058 0.000 0.910 263 L HN 0.280 nan 8.230 nan 0.000 0.437 264 Q N 0.459 120.271 119.800 0.020 0.000 2.124 264 Q HA -0.169 4.144 4.340 -0.044 0.000 0.202 264 Q C 2.132 178.135 176.000 0.004 0.000 0.977 264 Q CA 1.362 57.167 55.803 0.003 0.000 0.850 264 Q CB 0.094 28.824 28.738 -0.013 0.000 0.901 264 Q HN 0.523 nan 8.270 nan 0.000 0.429 265 L N -0.580 120.654 121.223 0.018 0.000 2.567 265 L HA 0.159 4.472 4.340 -0.044 0.000 0.225 265 L C 2.210 179.089 176.870 0.014 0.000 1.119 265 L CA 0.247 55.095 54.840 0.013 0.000 0.871 265 L CB -0.211 41.866 42.059 0.030 0.000 1.036 265 L HN 0.189 nan 8.230 nan 0.000 0.459 266 A N 0.489 123.327 122.820 0.030 0.000 1.908 266 A HA -0.241 4.053 4.320 -0.044 0.000 0.218 266 A C 1.548 179.129 177.584 -0.004 0.000 1.181 266 A CA 2.203 54.254 52.037 0.023 0.000 0.627 266 A CB -0.372 18.647 19.000 0.032 0.000 0.818 266 A HN 0.342 nan 8.150 nan 0.000 0.445 267 D N -0.882 119.509 120.400 -0.014 0.000 2.349 267 D HA 0.422 5.035 4.640 -0.044 0.000 0.214 267 D C 0.515 176.784 176.300 -0.051 0.000 1.063 267 D CA 0.600 54.583 54.000 -0.028 0.000 0.847 267 D CB 0.207 40.993 40.800 -0.024 0.000 0.933 267 D HN 0.473 nan 8.370 nan 0.000 0.513 268 A N 0.821 123.605 122.820 -0.060 0.000 2.462 268 A HA 0.200 4.494 4.320 -0.044 0.000 0.243 268 A C 0.406 177.908 177.584 -0.137 0.000 1.076 268 A CA -0.281 51.693 52.037 -0.105 0.000 0.773 268 A CB 0.201 19.139 19.000 -0.103 0.000 1.010 268 A HN 0.148 nan 8.150 nan 0.000 0.493 269 Q N 2.725 122.410 119.800 -0.192 0.000 2.286 269 Q HA 0.344 4.658 4.340 -0.044 0.000 0.267 269 Q C -2.370 173.454 176.000 -0.294 0.000 1.028 269 Q CA -1.190 54.486 55.803 -0.212 0.000 0.901 269 Q CB 0.323 28.927 28.738 -0.224 0.000 1.183 269 Q HN 0.482 nan 8.270 nan 0.000 0.392 270 P HA -0.030 nan 4.420 nan 0.000 0.269 270 P C -1.174 176.021 177.300 -0.175 0.000 1.209 270 P CA -0.021 62.981 63.100 -0.163 0.000 0.776 270 P CB 0.376 32.053 31.700 -0.039 0.000 0.876 271 W N 1.281 122.599 121.300 0.029 0.000 2.181 271 W HA 0.340 4.979 4.660 -0.034 0.000 0.335 271 W C 1.379 177.923 176.519 0.041 0.000 1.310 271 W CA -0.153 57.212 57.345 0.034 0.000 1.226 271 W CB 0.157 29.646 29.460 0.047 0.000 1.155 271 W HN 0.380 nan 8.180 nan 0.000 0.565 272 G N 0.844 109.815 108.800 0.284 0.000 2.594 272 G HA2 0.329 4.263 3.960 -0.044 0.000 0.243 272 G HA3 0.329 4.263 3.960 -0.044 0.000 0.243 272 G C 0.864 175.879 174.900 0.192 0.000 1.229 272 G CA -0.125 45.082 45.100 0.177 0.000 0.843 272 G HN 0.791 nan 8.290 nan 0.000 0.578 273 A N 0.699 123.611 122.820 0.154 0.000 2.024 273 A HA 0.080 4.374 4.320 -0.044 0.000 0.220 273 A C 2.259 179.911 177.584 0.114 0.000 1.164 273 A CA 2.040 54.186 52.037 0.182 0.000 0.643 273 A CB -0.270 18.827 19.000 0.161 0.000 0.806 273 A HN 1.113 nan 8.150 nan 0.000 0.451 274 G N -1.107 107.742 108.800 0.081 0.000 3.233 274 G HA2 0.284 4.218 3.960 -0.044 0.000 0.234 274 G HA3 0.284 4.218 3.960 -0.044 0.000 0.234 274 G C -0.332 174.579 174.900 0.019 0.000 1.137 274 G CA -0.083 45.041 45.100 0.040 0.000 0.763 274 G HN 0.322 nan 8.290 nan 0.000 0.549 275 D N 0.252 120.677 120.400 0.042 0.000 2.329 275 D HA 0.412 5.026 4.640 -0.044 0.000 0.246 275 D C 0.066 176.289 176.300 -0.127 0.000 1.111 275 D CA 0.056 54.069 54.000 0.021 0.000 0.941 275 D CB 1.864 42.773 40.800 0.182 0.000 1.169 275 D HN 0.006 nan 8.370 nan 0.000 0.441 276 I N 0.997 121.465 120.570 -0.171 0.000 2.406 276 I HA 0.433 4.577 4.170 -0.044 0.000 0.290 276 I C 0.033 175.894 176.117 -0.427 0.000 0.999 276 I CA -0.816 60.322 61.300 -0.269 0.000 1.124 276 I CB 1.740 39.642 38.000 -0.164 0.000 1.289 276 I HN 0.258 nan 8.210 nan 0.000 0.441 277 A N 7.464 129.876 122.820 -0.680 0.000 2.304 277 A HA 0.614 4.907 4.320 -0.044 0.000 0.301 277 A C -1.864 175.521 177.584 -0.333 0.000 1.132 277 A CA -1.446 50.063 52.037 -0.880 0.000 0.819 277 A CB 0.303 18.473 19.000 -1.384 0.000 1.094 277 A HN 0.550 nan 8.150 nan 0.000 0.492 278 P HA -0.111 nan 4.420 nan 0.000 0.218 278 P C 0.229 177.502 177.300 -0.046 0.000 1.148 278 P CA 1.282 64.356 63.100 -0.043 0.000 0.822 278 P CB 0.229 31.953 31.700 0.039 0.000 0.784 279 D N -1.430 118.941 120.400 -0.049 0.000 2.339 279 D HA 0.025 4.639 4.640 -0.044 0.000 0.217 279 D C 0.035 176.302 176.300 -0.056 0.000 1.050 279 D CA 0.293 54.274 54.000 -0.033 0.000 0.856 279 D CB -0.269 40.530 40.800 -0.003 0.000 0.922 279 D HN 0.162 nan 8.370 nan 0.000 0.518 280 D N 0.583 120.921 120.400 -0.103 0.000 2.423 280 D HA 0.094 4.708 4.640 -0.044 0.000 0.238 280 D C 0.480 176.743 176.300 -0.061 0.000 1.142 280 D CA 0.265 54.208 54.000 -0.095 0.000 0.884 280 D CB 1.258 41.965 40.800 -0.155 0.000 1.199 280 D HN 0.032 nan 8.370 nan 0.000 0.438 281 L N 1.770 122.970 121.223 -0.038 0.000 2.287 281 L HA 0.395 4.709 4.340 -0.044 0.000 0.287 281 L C -0.426 176.420 176.870 -0.040 0.000 1.022 281 L CA -0.811 54.013 54.840 -0.028 0.000 0.814 281 L CB 1.443 43.498 42.059 -0.006 0.000 1.217 281 L HN -0.022 nan 8.230 nan 0.000 0.420 282 V N 3.881 123.765 119.914 -0.050 0.000 2.628 282 V HA 0.377 4.471 4.120 -0.044 0.000 0.306 282 V C 0.152 176.217 176.094 -0.048 0.000 1.045 282 V CA -0.707 61.554 62.300 -0.064 0.000 0.905 282 V CB 2.314 34.091 31.823 -0.077 0.000 0.997 282 V HN 0.492 nan 8.190 nan 0.000 0.436 283 L N 0.000 121.193 121.223 -0.050 0.000 2.949 283 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 283 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 283 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502