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 1a4g_1_B DATA FIRST_RESID 76 DATA SEQUENCE EPEWTYPRLS cQGSTFQKAL LISPHRFGEA RGNSAPLIIR EPFIAcGPKE DATA SEQUENCE cKHFALTHYA AQPGGYYNGT REDRNKLRHL ISVKLGKIPT VENSIFHMAA DATA SEQUENCE WSGSAcHDGR EWTYIGVDGP DSNALIKIKY GEAYTDTYHS YANNILRTQE DATA SEQUENCE SAcNcIGGDc YLMITDGSAS GISKCRFLKI REGRIIKEIF PTGRVEHTEE DATA SEQUENCE cTcGFASNKT IEcAcRDNSY TAKRPFVKLN VETDTAEIRL McTETYLDTP DATA SEQUENCE RPDDGSITGP cESNGDKGRG GIKGGFVHQR MASKIGRWYS RTMSKTERMG DATA SEQUENCE MELYVRYDGD PWTDSDALAH SGVMVSMKEP GWYSFGFEIK DKKcDVPcIG DATA SEQUENCE IEMVHDGGKK TWHSAATAIY cLMGSGQLLW DTVTGVDMAL 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 76 E HA 0.000 nan 4.350 nan 0.000 0.291 76 E C 0.000 176.511 176.600 -0.148 0.000 1.382 76 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 76 E CB 0.000 29.579 29.700 -0.202 0.000 0.812 77 P HA 0.142 nan 4.420 nan 0.000 0.270 77 P C -0.896 176.266 177.300 -0.230 0.000 1.227 77 P CA -0.324 62.694 63.100 -0.135 0.000 0.788 77 P CB 0.373 32.018 31.700 -0.092 0.000 0.926 78 E N -0.256 119.846 120.200 -0.162 0.000 2.243 78 E HA 0.298 4.646 4.350 -0.002 0.000 0.260 78 E C -0.964 175.574 176.600 -0.102 0.000 0.985 78 E CA -1.044 55.229 56.400 -0.212 0.000 0.858 78 E CB 0.585 30.257 29.700 -0.046 0.000 1.210 78 E HN 0.359 nan 8.360 nan 0.000 0.411 79 W N 0.958 122.265 121.300 0.012 0.000 2.223 79 W HA 0.104 4.765 4.660 0.002 0.000 0.334 79 W C 0.482 176.936 176.519 -0.108 0.000 1.334 79 W CA -0.450 56.839 57.345 -0.093 0.000 1.246 79 W CB 0.664 30.021 29.460 -0.171 0.000 1.184 79 W HN 0.285 nan 8.180 nan 0.000 0.563 80 T N 2.762 117.370 114.554 0.089 0.000 2.907 80 T HA 0.180 4.528 4.350 -0.002 0.000 0.298 80 T C -0.979 173.522 174.700 -0.332 0.000 1.017 80 T CA 0.248 62.342 62.100 -0.011 0.000 1.118 80 T CB 0.137 69.022 68.868 0.028 0.000 0.948 80 T HN 0.139 nan 8.240 nan 0.000 0.531 81 Y N 2.638 122.904 120.300 -0.056 0.000 2.512 81 Y HA 0.394 4.941 4.550 -0.004 0.000 0.348 81 Y C -1.956 173.793 175.900 -0.252 0.000 0.990 81 Y CA -2.526 55.460 58.100 -0.190 0.000 1.033 81 Y CB 1.363 39.745 38.460 -0.131 0.000 1.259 81 Y HN 0.474 nan 8.280 nan 0.000 0.461 82 P HA 0.138 nan 4.420 nan 0.000 0.265 82 P C -0.771 176.481 177.300 -0.081 0.000 1.187 82 P CA 0.207 63.163 63.100 -0.240 0.000 0.766 82 P CB 1.324 32.759 31.700 -0.442 0.000 0.820 83 R N 0.936 121.420 120.500 -0.027 0.000 2.960 83 R HA 0.574 4.913 4.340 -0.002 0.000 0.249 83 R C 0.055 176.356 176.300 0.002 0.000 1.192 83 R CA -1.346 54.749 56.100 -0.008 0.000 1.035 83 R CB 0.838 31.142 30.300 0.006 0.000 1.234 83 R HN 0.381 nan 8.270 nan 0.000 0.493 84 L N 0.941 122.168 121.223 0.007 0.000 2.452 84 L HA 0.172 4.511 4.340 -0.002 0.000 0.267 84 L C 0.211 177.097 176.870 0.026 0.000 1.188 84 L CA -0.000 54.852 54.840 0.021 0.000 0.821 84 L CB 1.024 43.094 42.059 0.019 0.000 1.102 84 L HN 0.580 nan 8.230 nan 0.000 0.470 85 S N 0.064 115.789 115.700 0.042 0.000 2.585 85 S HA 0.125 4.594 4.470 -0.002 0.000 0.273 85 S C -0.069 174.544 174.600 0.021 0.000 1.339 85 S CA -0.929 57.292 58.200 0.034 0.000 1.028 85 S CB 0.747 63.985 63.200 0.063 0.000 0.906 85 S HN 0.560 nan 8.310 nan 0.000 0.528 86 c N 3.804 122.401 118.600 -0.004 0.000 2.665 86 c HA 0.110 4.679 4.570 -0.002 0.000 0.416 86 c C 1.143 175.234 174.090 0.001 0.000 1.305 86 c CA -0.729 55.593 56.329 -0.012 0.000 1.903 86 c CB -0.623 41.864 42.510 -0.038 0.000 2.704 86 c HN 0.774 nan 8.230 nan 0.000 0.629 87 Q N 2.322 122.127 119.800 0.007 0.000 2.361 87 Q HA 0.471 4.809 4.340 -0.002 0.000 0.276 87 Q C 0.044 176.053 176.000 0.016 0.000 1.022 87 Q CA 0.365 56.181 55.803 0.022 0.000 0.898 87 Q CB 0.402 29.149 28.738 0.015 0.000 1.246 87 Q HN 1.090 nan 8.270 nan 0.000 0.410 88 G N 0.361 109.190 108.800 0.048 0.000 2.328 88 G HA2 0.295 4.254 3.960 -0.002 0.000 0.299 88 G HA3 0.295 4.254 3.960 -0.002 0.000 0.299 88 G C -0.538 174.444 174.900 0.137 0.000 1.435 88 G CA -0.140 44.989 45.100 0.050 0.000 0.865 88 G HN 0.891 nan 8.290 nan 0.000 0.601 89 S N -1.898 113.904 115.700 0.171 0.000 2.911 89 S HA 0.583 5.051 4.470 -0.002 0.000 0.261 89 S C 0.258 175.105 174.600 0.412 0.000 1.021 89 S CA 0.808 59.195 58.200 0.312 0.000 1.222 89 S CB 0.877 64.204 63.200 0.211 0.000 1.171 89 S HN 1.564 nan 8.310 nan 0.000 0.669 90 T N 0.793 115.514 114.554 0.279 0.000 2.853 90 T HA 0.683 5.032 4.350 -0.002 0.000 0.311 90 T C -1.818 172.975 174.700 0.155 0.000 1.307 90 T CA -0.404 61.875 62.100 0.299 0.000 1.019 90 T CB 0.869 69.870 68.868 0.222 0.000 1.264 90 T HN 0.055 nan 8.240 nan 0.000 0.497 91 F N 2.304 122.141 119.950 -0.189 0.000 2.380 91 F HA 0.720 5.246 4.527 -0.002 0.000 0.321 91 F C 0.762 176.568 175.800 0.010 0.000 1.103 91 F CA -0.494 57.397 58.000 -0.183 0.000 1.067 91 F CB 1.224 40.097 39.000 -0.212 0.000 1.265 91 F HN 0.365 nan 8.300 nan 0.000 0.517 92 Q N 0.391 120.288 119.800 0.162 0.000 2.418 92 Q HA 0.179 4.518 4.340 -0.002 0.000 0.282 92 Q C -1.037 174.905 176.000 -0.097 0.000 1.044 92 Q CA -1.066 54.805 55.803 0.115 0.000 0.813 92 Q CB 2.591 31.334 28.738 0.009 0.000 1.428 92 Q HN 0.552 nan 8.270 nan 0.000 0.402 93 K N 0.745 120.974 120.400 -0.284 0.000 2.436 93 K HA 0.225 4.544 4.320 -0.002 0.000 0.282 93 K C 0.161 176.524 176.600 -0.395 0.000 1.044 93 K CA 0.601 56.397 56.287 -0.819 0.000 1.028 93 K CB 0.398 32.677 32.500 -0.368 0.000 0.919 93 K HN 0.704 nan 8.250 nan 0.000 0.474 94 A N 5.604 128.177 122.820 -0.411 0.000 1.963 94 A HA 0.287 4.606 4.320 -0.002 0.000 0.211 94 A C 0.211 177.730 177.584 -0.108 0.000 1.380 94 A CA 0.166 52.090 52.037 -0.188 0.000 0.690 94 A CB 0.343 19.256 19.000 -0.144 0.000 1.060 94 A HN 0.643 nan 8.150 nan 0.000 0.498 95 L N -0.398 120.772 121.223 -0.089 0.000 2.506 95 L HA 0.568 4.907 4.340 -0.002 0.000 0.257 95 L C -2.247 174.621 176.870 -0.002 0.000 0.964 95 L CA -0.866 53.961 54.840 -0.022 0.000 0.836 95 L CB 2.373 44.437 42.059 0.008 0.000 1.384 95 L HN 0.397 nan 8.230 nan 0.000 0.410 96 L N 4.319 125.557 121.223 0.025 0.000 2.381 96 L HA 0.600 4.939 4.340 -0.002 0.000 0.274 96 L C -1.441 175.469 176.870 0.067 0.000 0.988 96 L CA -0.168 54.703 54.840 0.051 0.000 0.824 96 L CB 1.707 43.796 42.059 0.051 0.000 1.263 96 L HN 0.321 nan 8.230 nan 0.000 0.410 97 I N 4.159 124.782 120.570 0.087 0.000 2.371 97 I HA 0.319 4.487 4.170 -0.002 0.000 0.282 97 I C -0.045 176.159 176.117 0.144 0.000 1.031 97 I CA -0.039 61.339 61.300 0.129 0.000 1.180 97 I CB 1.083 39.194 38.000 0.185 0.000 1.336 97 I HN 0.701 nan 8.210 nan 0.000 0.467 98 S N 8.515 124.280 115.700 0.108 0.000 2.426 98 S HA 0.436 4.904 4.470 -0.002 0.000 0.236 98 S C -1.655 172.950 174.600 0.008 0.000 1.368 98 S CA -1.272 56.983 58.200 0.092 0.000 1.154 98 S CB 0.734 63.960 63.200 0.044 0.000 1.037 98 S HN 0.284 nan 8.310 nan 0.000 0.481 99 P HA -0.079 nan 4.420 nan 0.000 0.218 99 P C 0.799 177.886 177.300 -0.355 0.000 1.149 99 P CA 0.978 64.005 63.100 -0.121 0.000 0.817 99 P CB 0.051 31.612 31.700 -0.231 0.000 0.785 100 H N -1.504 117.523 119.070 -0.071 0.000 2.547 100 H HA 0.186 4.741 4.556 -0.002 0.000 0.266 100 H C 1.692 176.841 175.328 -0.299 0.000 0.988 100 H CA 0.380 56.297 56.048 -0.219 0.000 1.147 100 H CB 0.027 29.621 29.762 -0.280 0.000 1.365 100 H HN 0.103 nan 8.280 nan 0.000 0.589 101 R N 0.294 120.554 120.500 -0.400 0.000 2.285 101 R HA -0.057 4.282 4.340 -0.002 0.000 0.213 101 R C 0.138 175.976 176.300 -0.769 0.000 1.068 101 R CA 0.663 56.389 56.100 -0.624 0.000 1.004 101 R CB 0.062 29.829 30.300 -0.888 0.000 0.873 101 R HN 0.203 nan 8.270 nan 0.000 0.467 102 F N -1.999 117.893 119.950 -0.097 0.000 2.698 102 F HA 0.317 4.842 4.527 -0.002 0.000 0.304 102 F C 1.523 177.248 175.800 -0.126 0.000 1.108 102 F CA -0.485 57.456 58.000 -0.099 0.000 1.263 102 F CB 0.687 39.627 39.000 -0.101 0.000 1.013 102 F HN -0.137 nan 8.300 nan 0.000 0.532 103 G N -0.437 108.319 108.800 -0.073 0.000 3.337 103 G HA2 0.115 4.074 3.960 -0.002 0.000 0.246 103 G HA3 0.115 4.074 3.960 -0.002 0.000 0.246 103 G C 0.155 174.983 174.900 -0.120 0.000 1.131 103 G CA -0.233 44.793 45.100 -0.125 0.000 0.773 103 G HN 0.163 nan 8.290 nan 0.000 0.544 104 E N 0.111 120.275 120.200 -0.059 0.000 2.437 104 E HA 0.348 4.697 4.350 -0.002 0.000 0.263 104 E C 1.505 178.096 176.600 -0.016 0.000 1.030 104 E CA 0.419 56.802 56.400 -0.028 0.000 0.934 104 E CB 0.892 30.591 29.700 -0.002 0.000 0.943 104 E HN 0.069 nan 8.360 nan 0.000 0.444 105 A N 3.739 126.559 122.820 -0.000 0.000 2.019 105 A HA -0.229 4.089 4.320 -0.002 0.000 0.219 105 A C 1.784 179.370 177.584 0.004 0.000 1.164 105 A CA 1.795 53.836 52.037 0.007 0.000 0.644 105 A CB -0.448 18.565 19.000 0.023 0.000 0.805 105 A HN 0.648 nan 8.150 nan 0.000 0.449 106 R N -0.447 120.057 120.500 0.008 0.000 2.359 106 R HA 0.254 4.593 4.340 -0.002 0.000 0.231 106 R C 0.804 177.110 176.300 0.009 0.000 0.913 106 R CA 0.506 56.611 56.100 0.007 0.000 1.075 106 R CB -0.260 30.046 30.300 0.010 0.000 1.087 106 R HN 0.288 nan 8.270 nan 0.000 0.515 107 G N 0.360 109.166 108.800 0.011 0.000 2.537 107 G HA2 0.177 4.135 3.960 -0.002 0.000 0.297 107 G HA3 0.177 4.135 3.960 -0.002 0.000 0.297 107 G C -0.667 174.237 174.900 0.006 0.000 1.310 107 G CA -1.005 44.107 45.100 0.020 0.000 1.027 107 G HN 0.351 nan 8.290 nan 0.000 0.505 108 N N -0.682 118.019 118.700 0.002 0.000 2.480 108 N HA 0.305 5.043 4.740 -0.002 0.000 0.281 108 N C -0.577 174.918 175.510 -0.025 0.000 1.381 108 N CA -0.171 52.871 53.050 -0.015 0.000 0.903 108 N CB 1.136 39.610 38.487 -0.022 0.000 1.274 108 N HN 0.219 nan 8.380 nan 0.000 0.505 109 S N 0.253 115.945 115.700 -0.014 0.000 2.648 109 S HA 0.733 5.202 4.470 -0.002 0.000 0.305 109 S C -0.345 174.242 174.600 -0.022 0.000 1.094 109 S CA -0.639 57.545 58.200 -0.027 0.000 0.983 109 S CB 1.870 65.067 63.200 -0.004 0.000 1.101 109 S HN 0.235 nan 8.310 nan 0.000 0.514 110 A N 2.924 125.725 122.820 -0.032 0.000 3.297 110 A HA 0.470 4.788 4.320 -0.002 0.000 0.304 110 A C -2.754 174.807 177.584 -0.039 0.000 0.963 110 A CA -1.421 50.603 52.037 -0.020 0.000 0.935 110 A CB -0.050 18.946 19.000 -0.007 0.000 1.093 110 A HN 0.491 nan 8.150 nan 0.000 0.480 111 P HA 0.074 nan 4.420 nan 0.000 0.265 111 P C -0.161 177.105 177.300 -0.058 0.000 1.193 111 P CA 0.466 63.471 63.100 -0.159 0.000 0.765 111 P CB 0.882 32.332 31.700 -0.416 0.000 0.823 112 L N 3.994 125.200 121.223 -0.027 0.000 2.397 112 L HA 0.259 4.598 4.340 -0.002 0.000 0.271 112 L C 1.169 178.145 176.870 0.178 0.000 1.148 112 L CA -0.684 54.191 54.840 0.058 0.000 0.825 112 L CB 0.214 42.256 42.059 -0.027 0.000 1.117 112 L HN 0.295 nan 8.230 nan 0.000 0.456 113 I N 4.269 124.981 120.570 0.236 0.000 2.416 113 I HA 0.192 4.360 4.170 -0.002 0.000 0.288 113 I C -0.029 176.240 176.117 0.254 0.000 1.051 113 I CA 0.048 61.519 61.300 0.285 0.000 1.375 113 I CB 0.643 38.819 38.000 0.293 0.000 1.407 113 I HN 0.457 nan 8.210 nan 0.000 0.516 114 I N 4.705 125.410 120.570 0.226 0.000 3.191 114 I HA 0.718 4.887 4.170 -0.002 0.000 0.313 114 I C -0.668 175.533 176.117 0.140 0.000 1.193 114 I CA -0.787 60.604 61.300 0.151 0.000 0.968 114 I CB 2.188 40.220 38.000 0.054 0.000 1.262 114 I HN 0.433 nan 8.210 nan 0.000 0.456 115 R N 0.429 120.993 120.500 0.107 0.000 2.781 115 R HA 0.411 4.750 4.340 -0.002 0.000 0.268 115 R C -1.187 175.166 176.300 0.087 0.000 1.047 115 R CA -1.003 55.134 56.100 0.061 0.000 0.925 115 R CB 1.581 31.926 30.300 0.075 0.000 1.246 115 R HN 0.806 nan 8.270 nan 0.000 0.456 116 E N 0.444 120.693 120.200 0.081 0.000 2.210 116 E HA -0.154 4.194 4.350 -0.002 0.000 0.201 116 E C -2.444 174.316 176.600 0.267 0.000 1.339 116 E CA 0.497 57.023 56.400 0.209 0.000 0.699 116 E CB -1.194 28.655 29.700 0.248 0.000 1.126 116 E HN 0.267 nan 8.360 nan 0.000 0.355 117 P HA 0.297 nan 4.420 nan 0.000 0.274 117 P C -0.254 177.049 177.300 0.006 0.000 1.231 117 P CA -0.121 63.083 63.100 0.172 0.000 0.790 117 P CB 0.532 32.415 31.700 0.305 0.000 0.951 118 F N -0.535 119.203 119.950 -0.353 0.000 2.741 118 F HA 0.706 5.231 4.527 -0.003 0.000 0.313 118 F C -1.668 173.901 175.800 -0.384 0.000 1.153 118 F CA -1.329 56.005 58.000 -1.110 0.000 0.931 118 F CB 0.806 39.361 39.000 -0.741 0.000 1.335 118 F HN 0.067 nan 8.300 nan 0.000 0.460 119 I N 1.625 122.097 120.570 -0.163 0.000 2.689 119 I HA 0.825 4.994 4.170 -0.002 0.000 0.299 119 I C -0.843 175.372 176.117 0.163 0.000 1.059 119 I CA -1.144 60.067 61.300 -0.148 0.000 1.055 119 I CB 2.153 39.644 38.000 -0.848 0.000 1.243 119 I HN 1.009 nan 8.210 nan 0.000 0.425 120 A N 4.246 127.281 122.820 0.358 0.000 2.455 120 A HA 0.797 5.115 4.320 -0.002 0.000 0.300 120 A C -1.379 176.551 177.584 0.576 0.000 1.040 120 A CA -0.419 51.941 52.037 0.538 0.000 0.697 120 A CB 1.429 20.868 19.000 0.731 0.000 1.265 120 A HN 0.740 nan 8.150 nan 0.000 0.407 121 c N 1.057 119.924 118.600 0.445 0.000 2.561 121 c HA 0.911 5.479 4.570 -0.002 0.000 0.319 121 c C 1.170 175.307 174.090 0.080 0.000 1.198 121 c CA -0.013 56.514 56.329 0.331 0.000 1.665 121 c CB 1.327 43.997 42.510 0.266 0.000 2.258 121 c HN 1.187 nan 8.230 nan 0.000 0.493 122 G N 1.482 110.203 108.800 -0.132 0.000 2.828 122 G HA2 0.526 4.484 3.960 -0.002 0.000 0.244 122 G HA3 0.526 4.484 3.960 -0.002 0.000 0.244 122 G C -2.026 172.745 174.900 -0.215 0.000 1.365 122 G CA -0.595 44.190 45.100 -0.525 0.000 1.041 122 G HN 0.439 nan 8.290 nan 0.000 0.560 123 P HA 0.006 nan 4.420 nan 0.000 0.218 123 P C 1.400 178.676 177.300 -0.039 0.000 1.149 123 P CA 1.253 64.317 63.100 -0.060 0.000 0.817 123 P CB 0.299 31.982 31.700 -0.028 0.000 0.785 124 K N -0.714 119.651 120.400 -0.058 0.000 2.365 124 K HA 0.184 4.503 4.320 -0.002 0.000 0.195 124 K C 0.861 177.475 176.600 0.023 0.000 1.079 124 K CA 0.614 56.895 56.287 -0.009 0.000 0.979 124 K CB 0.566 33.065 32.500 -0.001 0.000 0.929 124 K HN 0.411 nan 8.250 nan 0.000 0.523 125 E N -0.783 119.446 120.200 0.047 0.000 2.430 125 E HA 0.420 4.769 4.350 -0.002 0.000 0.279 125 E C -1.250 175.451 176.600 0.169 0.000 1.003 125 E CA -0.983 55.473 56.400 0.093 0.000 0.801 125 E CB 1.321 31.076 29.700 0.091 0.000 1.313 125 E HN -0.131 nan 8.360 nan 0.000 0.459 126 c N 0.843 119.525 118.600 0.137 0.000 2.411 126 c HA 0.608 5.176 4.570 -0.002 0.000 0.330 126 c C -0.486 173.620 174.090 0.026 0.000 1.224 126 c CA -0.611 55.810 56.329 0.154 0.000 1.770 126 c CB 0.598 43.172 42.510 0.106 0.000 2.297 126 c HN 0.574 nan 8.230 nan 0.000 0.507 127 K N 1.038 121.408 120.400 -0.051 0.000 2.270 127 K HA 0.356 4.675 4.320 -0.002 0.000 0.255 127 K C -0.704 175.635 176.600 -0.434 0.000 0.936 127 K CA -0.361 55.663 56.287 -0.437 0.000 0.809 127 K CB 1.464 33.358 32.500 -1.011 0.000 1.131 127 K HN 0.842 nan 8.250 nan 0.000 0.427 128 H N 4.016 122.743 119.070 -0.572 0.000 2.641 128 H HA 0.247 4.801 4.556 -0.003 0.000 0.295 128 H C -1.042 173.921 175.328 -0.609 0.000 1.070 128 H CA -0.732 55.055 56.048 -0.436 0.000 1.257 128 H CB 0.292 29.902 29.762 -0.254 0.000 1.393 128 H HN 0.349 nan 8.280 nan 0.000 0.464 129 F N 3.041 122.678 119.950 -0.521 0.000 2.408 129 F HA 0.657 5.183 4.527 -0.003 0.000 0.325 129 F C 0.439 175.870 175.800 -0.614 0.000 1.082 129 F CA -0.048 57.510 58.000 -0.737 0.000 1.032 129 F CB 1.710 39.896 39.000 -1.356 0.000 1.259 129 F HN 0.639 nan 8.300 nan 0.000 0.503 130 A N 0.767 123.458 122.820 -0.214 0.000 2.540 130 A HA 0.697 5.015 4.320 -0.002 0.000 0.291 130 A C -2.436 175.133 177.584 -0.025 0.000 1.083 130 A CA -0.626 51.353 52.037 -0.096 0.000 0.650 130 A CB 0.986 19.900 19.000 -0.144 0.000 1.292 130 A HN 0.489 nan 8.150 nan 0.000 0.435 131 L N 1.392 122.633 121.223 0.031 0.000 2.324 131 L HA 0.561 4.899 4.340 -0.002 0.000 0.274 131 L C 0.689 177.561 176.870 0.003 0.000 1.012 131 L CA 0.185 55.051 54.840 0.043 0.000 0.859 131 L CB 0.836 42.957 42.059 0.104 0.000 1.224 131 L HN 0.867 nan 8.230 nan 0.000 0.429 132 T N 0.961 115.497 114.554 -0.030 0.000 2.868 132 T HA 0.130 4.479 4.350 -0.002 0.000 0.292 132 T C 0.885 175.622 174.700 0.061 0.000 1.028 132 T CA 0.199 62.301 62.100 0.004 0.000 1.059 132 T CB 0.424 69.218 68.868 -0.124 0.000 0.991 132 T HN 0.644 nan 8.240 nan 0.000 0.531 133 H N 1.997 121.181 119.070 0.190 0.000 2.526 133 H HA 0.233 4.788 4.556 -0.002 0.000 0.274 133 H C -0.464 175.061 175.328 0.329 0.000 0.999 133 H CA 0.053 56.250 56.048 0.248 0.000 1.157 133 H CB -0.207 29.689 29.762 0.224 0.000 1.407 133 H HN 0.718 nan 8.280 nan 0.000 0.568 134 Y N -0.198 120.247 120.300 0.242 0.000 3.178 134 Y HA -0.238 4.311 4.550 -0.002 0.000 0.200 134 Y C -0.572 175.432 175.900 0.172 0.000 1.427 134 Y CA 0.140 58.367 58.100 0.212 0.000 1.250 134 Y CB -1.575 36.972 38.460 0.145 0.000 1.421 134 Y HN 0.341 nan 8.280 nan 0.000 0.506 135 A N 0.039 123.076 122.820 0.362 0.000 2.604 135 A HA 0.986 5.305 4.320 -0.002 0.000 0.295 135 A C -0.962 176.796 177.584 0.290 0.000 1.067 135 A CA -0.221 52.029 52.037 0.356 0.000 0.683 135 A CB 1.011 20.258 19.000 0.413 0.000 1.281 135 A HN 1.296 nan 8.150 nan 0.000 0.407 136 A N 0.408 123.385 122.820 0.261 0.000 2.346 136 A HA 0.852 5.171 4.320 -0.002 0.000 0.313 136 A C -0.526 177.181 177.584 0.205 0.000 1.140 136 A CA -0.577 51.569 52.037 0.183 0.000 0.826 136 A CB 1.455 20.523 19.000 0.113 0.000 1.332 136 A HN 0.897 nan 8.150 nan 0.000 0.457 137 Q N 1.091 120.946 119.800 0.092 0.000 2.333 137 Q HA 0.436 4.775 4.340 -0.002 0.000 0.268 137 Q C -2.685 173.286 176.000 -0.047 0.000 1.007 137 Q CA -2.203 53.588 55.803 -0.020 0.000 0.810 137 Q CB 2.255 30.762 28.738 -0.386 0.000 1.264 137 Q HN 0.570 nan 8.270 nan 0.000 0.452 138 P HA 0.307 nan 4.420 nan 0.000 0.272 138 P C -0.486 176.841 177.300 0.045 0.000 1.223 138 P CA 0.211 63.339 63.100 0.047 0.000 0.784 138 P CB 1.383 33.088 31.700 0.008 0.000 0.923 139 G N -0.322 108.457 108.800 -0.035 0.000 2.488 139 G HA2 0.482 4.441 3.960 -0.002 0.000 0.301 139 G HA3 0.482 4.441 3.960 -0.002 0.000 0.301 139 G C -0.269 174.272 174.900 -0.598 0.000 1.339 139 G CA -0.169 44.818 45.100 -0.188 0.000 0.803 139 G HN 0.468 nan 8.290 nan 0.000 0.482 140 G N -1.513 106.944 108.800 -0.572 0.000 3.519 140 G HA2 0.372 4.330 3.960 -0.002 0.000 0.269 140 G HA3 0.372 4.330 3.960 -0.002 0.000 0.269 140 G C -0.229 174.244 174.900 -0.712 0.000 1.028 140 G CA 0.135 44.814 45.100 -0.700 0.000 0.809 140 G HN 0.332 nan 8.290 nan 0.000 0.521 141 Y N 0.350 120.538 120.300 -0.185 0.000 2.736 141 Y HA 0.333 4.881 4.550 -0.002 0.000 0.293 141 Y C 1.066 177.061 175.900 0.158 0.000 1.062 141 Y CA -1.592 56.511 58.100 0.005 0.000 1.247 141 Y CB 0.038 38.544 38.460 0.076 0.000 1.200 141 Y HN 0.156 nan 8.280 nan 0.000 0.552 142 Y N -0.671 119.724 120.300 0.159 0.000 2.421 142 Y HA -0.113 4.435 4.550 -0.003 0.000 0.292 142 Y C 0.548 176.498 175.900 0.083 0.000 1.136 142 Y CA -0.111 58.073 58.100 0.139 0.000 1.255 142 Y CB -0.972 37.581 38.460 0.155 0.000 0.991 142 Y HN 0.179 nan 8.280 nan 0.000 0.552 143 N N 0.099 118.931 118.700 0.219 0.000 2.431 143 N HA 0.306 5.044 4.740 -0.002 0.000 0.265 143 N C 1.049 176.623 175.510 0.107 0.000 1.184 143 N CA 0.698 53.825 53.050 0.128 0.000 0.943 143 N CB 0.450 38.997 38.487 0.100 0.000 1.080 143 N HN 0.404 nan 8.380 nan 0.000 0.477 144 G N 1.021 109.848 108.800 0.045 0.000 2.278 144 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.210 144 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.210 144 G C 1.021 175.848 174.900 -0.121 0.000 1.000 144 G CA 0.252 45.365 45.100 0.023 0.000 0.635 144 G HN 0.600 nan 8.290 nan 0.000 0.495 145 T N -1.450 112.971 114.554 -0.221 0.000 3.163 145 T HA 0.195 4.544 4.350 -0.002 0.000 0.260 145 T C 1.739 176.152 174.700 -0.478 0.000 1.156 145 T CA 1.409 63.128 62.100 -0.635 0.000 1.072 145 T CB 0.121 68.847 68.868 -0.236 0.000 0.937 145 T HN 0.412 nan 8.240 nan 0.000 0.528 146 R N 0.359 120.660 120.500 -0.332 0.000 2.312 146 R HA 0.231 4.570 4.340 -0.002 0.000 0.205 146 R C 0.337 176.550 176.300 -0.144 0.000 0.904 146 R CA -0.107 55.738 56.100 -0.426 0.000 1.052 146 R CB 0.328 30.366 30.300 -0.436 0.000 1.014 146 R HN 0.543 nan 8.270 nan 0.000 0.503 147 E N 0.249 120.433 120.200 -0.027 0.000 2.392 147 E HA -0.028 4.321 4.350 -0.002 0.000 0.259 147 E C -0.147 176.572 176.600 0.197 0.000 1.108 147 E CA -0.166 56.278 56.400 0.074 0.000 0.916 147 E CB 0.910 30.671 29.700 0.102 0.000 0.989 147 E HN 0.139 nan 8.360 nan 0.000 0.432 148 D N 1.318 121.767 120.400 0.082 0.000 2.355 148 D HA 0.018 4.656 4.640 -0.002 0.000 0.233 148 D C 0.197 176.483 176.300 -0.023 0.000 0.997 148 D CA 0.925 54.955 54.000 0.050 0.000 0.920 148 D CB 0.326 41.108 40.800 -0.030 0.000 1.063 148 D HN 0.239 nan 8.370 nan 0.000 0.465 149 R N 1.102 121.493 120.500 -0.182 0.000 2.460 149 R HA 0.492 4.831 4.340 -0.002 0.000 0.303 149 R C -0.602 175.636 176.300 -0.103 0.000 0.968 149 R CA -0.555 55.321 56.100 -0.373 0.000 0.889 149 R CB 1.413 31.098 30.300 -1.025 0.000 1.123 149 R HN 0.205 nan 8.270 nan 0.000 0.455 150 N N -0.428 118.315 118.700 0.072 0.000 3.127 150 N HA 0.052 4.791 4.740 -0.002 0.000 0.239 150 N C -0.848 174.793 175.510 0.219 0.000 1.407 150 N CA -1.029 52.102 53.050 0.134 0.000 0.891 150 N CB 0.842 39.419 38.487 0.150 0.000 1.447 150 N HN 0.287 nan 8.380 nan 0.000 0.507 151 K N -0.268 120.230 120.400 0.164 0.000 2.555 151 K HA 0.156 4.475 4.320 -0.002 0.000 0.193 151 K C 0.313 177.005 176.600 0.153 0.000 1.032 151 K CA 0.431 56.808 56.287 0.150 0.000 1.004 151 K CB -0.125 32.429 32.500 0.090 0.000 0.804 151 K HN 0.322 nan 8.250 nan 0.000 0.496 152 L N 0.265 121.601 121.223 0.189 0.000 2.609 152 L HA 0.104 4.443 4.340 -0.002 0.000 0.230 152 L C 0.458 177.619 176.870 0.485 0.000 1.087 152 L CA 0.578 55.564 54.840 0.243 0.000 0.874 152 L CB -0.066 42.070 42.059 0.129 0.000 1.114 152 L HN -0.012 nan 8.230 nan 0.000 0.488 153 R N 0.772 121.469 120.500 0.329 0.000 2.585 153 R HA 0.142 4.480 4.340 -0.002 0.000 0.275 153 R C -0.695 175.799 176.300 0.323 0.000 1.018 153 R CA 0.410 56.669 56.100 0.265 0.000 1.072 153 R CB -0.039 30.363 30.300 0.171 0.000 0.953 153 R HN 0.167 nan 8.270 nan 0.000 0.419 154 H N 0.080 119.238 119.070 0.146 0.000 2.930 154 H HA 0.274 4.828 4.556 -0.003 0.000 0.371 154 H C -0.871 174.461 175.328 0.007 0.000 1.169 154 H CA -0.826 55.296 56.048 0.124 0.000 1.157 154 H CB 1.412 31.309 29.762 0.224 0.000 1.789 154 H HN 0.297 nan 8.280 nan 0.000 0.547 155 L N 3.699 124.997 121.223 0.124 0.000 2.319 155 L HA 0.422 4.761 4.340 -0.002 0.000 0.280 155 L C -0.739 176.160 176.870 0.049 0.000 1.099 155 L CA -0.060 54.840 54.840 0.101 0.000 0.828 155 L CB -0.516 41.630 42.059 0.145 0.000 1.150 155 L HN 0.607 nan 8.230 nan 0.000 0.442 156 I N 1.928 122.456 120.570 -0.071 0.000 3.145 156 I HA 0.976 5.144 4.170 -0.002 0.000 0.313 156 I C -0.507 175.507 176.117 -0.171 0.000 1.122 156 I CA -0.408 60.735 61.300 -0.262 0.000 0.987 156 I CB 2.229 39.820 38.000 -0.681 0.000 1.236 156 I HN 0.620 nan 8.210 nan 0.000 0.453 157 S N 1.267 116.792 115.700 -0.292 0.000 2.565 157 S HA 0.886 5.355 4.470 -0.002 0.000 0.269 157 S C -0.853 173.502 174.600 -0.408 0.000 1.153 157 S CA -0.366 57.538 58.200 -0.493 0.000 0.835 157 S CB 1.300 63.963 63.200 -0.894 0.000 1.122 157 S HN 1.688 nan 8.310 nan 0.000 0.462 158 V N -1.353 118.307 119.914 -0.423 0.000 3.102 158 V HA 0.725 4.844 4.120 -0.002 0.000 0.312 158 V C -0.261 175.667 176.094 -0.277 0.000 1.135 158 V CA -1.299 60.828 62.300 -0.289 0.000 1.022 158 V CB 1.496 33.190 31.823 -0.215 0.000 1.056 158 V HN 1.215 nan 8.190 nan 0.000 0.436 159 K N 1.562 121.850 120.400 -0.186 0.000 2.401 159 K HA 0.317 4.635 4.320 -0.002 0.000 0.278 159 K C -0.281 176.270 176.600 -0.082 0.000 1.018 159 K CA -0.552 55.654 56.287 -0.134 0.000 0.981 159 K CB 0.798 33.249 32.500 -0.082 0.000 0.933 159 K HN 0.767 nan 8.250 nan 0.000 0.477 160 L N 4.854 126.043 121.223 -0.057 0.000 2.601 160 L HA 0.078 4.417 4.340 -0.002 0.000 0.277 160 L C 1.024 177.895 176.870 0.002 0.000 1.219 160 L CA 2.231 57.062 54.840 -0.015 0.000 0.915 160 L CB 0.126 42.169 42.059 -0.026 0.000 1.160 160 L HN 0.993 nan 8.230 nan 0.000 0.494 161 G N 2.724 111.538 108.800 0.024 0.000 2.253 161 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.209 161 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.209 161 G C 0.285 175.195 174.900 0.017 0.000 0.997 161 G CA -0.144 44.969 45.100 0.022 0.000 0.640 161 G HN 0.553 nan 8.290 nan 0.000 0.496 162 K N 0.855 121.255 120.400 0.000 0.000 2.118 162 K HA 0.566 4.884 4.320 -0.002 0.000 0.264 162 K C 0.424 177.018 176.600 -0.010 0.000 1.000 162 K CA -0.783 55.489 56.287 -0.025 0.000 0.929 162 K CB 1.247 33.710 32.500 -0.061 0.000 1.021 162 K HN 0.136 nan 8.250 nan 0.000 0.463 163 I N 4.815 125.371 120.570 -0.024 0.000 2.396 163 I HA 0.079 4.248 4.170 -0.002 0.000 0.289 163 I C -1.804 174.273 176.117 -0.067 0.000 1.056 163 I CA -2.771 58.526 61.300 -0.006 0.000 1.365 163 I CB 0.550 38.549 38.000 -0.002 0.000 1.407 163 I HN 0.169 nan 8.210 nan 0.000 0.509 164 P HA 0.062 nan 4.420 nan 0.000 0.263 164 P C 0.017 177.238 177.300 -0.132 0.000 1.601 164 P CA 0.125 63.124 63.100 -0.167 0.000 1.161 164 P CB 0.293 31.832 31.700 -0.268 0.000 1.730 165 T N 1.206 115.695 114.554 -0.109 0.000 2.937 165 T HA 0.212 4.560 4.350 -0.002 0.000 0.283 165 T C 1.671 176.339 174.700 -0.054 0.000 1.012 165 T CA -0.678 61.374 62.100 -0.080 0.000 0.997 165 T CB 1.157 69.976 68.868 -0.082 0.000 1.136 165 T HN -0.109 nan 8.240 nan 0.000 0.551 166 V N 1.785 121.689 119.914 -0.017 0.000 2.282 166 V HA -0.151 3.967 4.120 -0.002 0.000 0.249 166 V C 2.279 178.385 176.094 0.019 0.000 1.057 166 V CA 2.088 64.405 62.300 0.028 0.000 1.032 166 V CB -0.540 31.295 31.823 0.020 0.000 0.645 166 V HN 0.846 nan 8.190 nan 0.000 0.447 167 E N -0.687 119.500 120.200 -0.022 0.000 2.299 167 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 167 E C 1.913 178.484 176.600 -0.047 0.000 0.998 167 E CA 0.663 57.043 56.400 -0.035 0.000 0.851 167 E CB -0.129 29.544 29.700 -0.046 0.000 0.795 167 E HN 0.691 nan 8.360 nan 0.000 0.492 168 N N 0.288 118.950 118.700 -0.064 0.000 2.333 168 N HA -0.004 4.734 4.740 -0.002 0.000 0.178 168 N C 0.224 175.670 175.510 -0.107 0.000 1.018 168 N CA -0.057 52.942 53.050 -0.086 0.000 0.882 168 N CB 0.379 38.807 38.487 -0.099 0.000 0.984 168 N HN -0.094 nan 8.380 nan 0.000 0.434 169 S N 0.887 116.520 115.700 -0.111 0.000 2.593 169 S HA 0.211 4.680 4.470 -0.002 0.000 0.269 169 S C -0.031 174.499 174.600 -0.117 0.000 1.334 169 S CA -0.128 57.966 58.200 -0.176 0.000 1.015 169 S CB 0.956 63.993 63.200 -0.272 0.000 0.912 169 S HN 0.076 nan 8.310 nan 0.000 0.541 170 I N 1.753 122.184 120.570 -0.231 0.000 2.441 170 I HA 0.388 4.556 4.170 -0.002 0.000 0.295 170 I C -0.918 174.984 176.117 -0.358 0.000 0.994 170 I CA -0.601 60.548 61.300 -0.251 0.000 1.144 170 I CB 0.915 38.618 38.000 -0.496 0.000 1.314 170 I HN 0.411 nan 8.210 nan 0.000 0.445 171 F N 4.565 124.282 119.950 -0.389 0.000 2.361 171 F HA 0.370 4.895 4.527 -0.003 0.000 0.364 171 F C 1.656 177.277 175.800 -0.298 0.000 1.120 171 F CA -0.369 57.473 58.000 -0.262 0.000 1.102 171 F CB 0.518 39.404 39.000 -0.190 0.000 1.183 171 F HN 0.414 nan 8.300 nan 0.000 0.476 172 H N 3.499 122.569 119.070 0.000 0.000 2.355 172 H HA 0.190 4.744 4.556 -0.003 0.000 0.303 172 H C 0.506 175.879 175.328 0.075 0.000 1.061 172 H CA 1.343 57.325 56.048 -0.109 0.000 1.368 172 H CB 0.402 29.960 29.762 -0.340 0.000 1.412 172 H HN 0.547 nan 8.280 nan 0.000 0.523 173 M N -1.682 118.075 119.600 0.262 0.000 2.790 173 M HA 0.604 5.083 4.480 -0.002 0.000 0.272 173 M C -1.639 174.631 176.300 -0.049 0.000 1.168 173 M CA -1.025 54.407 55.300 0.221 0.000 0.829 173 M CB 2.293 35.050 32.600 0.261 0.000 1.675 173 M HN -0.112 nan 8.290 nan 0.000 0.505 174 A N 1.472 124.102 122.820 -0.317 0.000 2.409 174 A HA 0.813 5.131 4.320 -0.002 0.000 0.267 174 A C -0.081 177.305 177.584 -0.329 0.000 1.127 174 A CA 0.311 51.927 52.037 -0.701 0.000 0.795 174 A CB -0.437 18.288 19.000 -0.458 0.000 1.061 174 A HN 1.757 nan 8.150 nan 0.000 0.502 175 A N 2.886 125.552 122.820 -0.257 0.000 2.547 175 A HA 0.545 4.863 4.320 -0.002 0.000 0.298 175 A C -0.207 177.356 177.584 -0.035 0.000 1.062 175 A CA -0.386 51.525 52.037 -0.210 0.000 0.748 175 A CB 0.357 19.303 19.000 -0.090 0.000 1.288 175 A HN 1.448 nan 8.150 nan 0.000 0.396 176 W N 1.380 122.685 121.300 0.009 0.000 3.005 176 W HA 0.535 5.194 4.660 -0.002 0.000 0.374 176 W C 0.018 176.561 176.519 0.041 0.000 1.076 176 W CA 0.195 57.550 57.345 0.017 0.000 1.794 176 W CB 0.243 29.713 29.460 0.016 0.000 1.113 176 W HN 0.698 nan 8.180 nan 0.000 0.584 177 S N 0.361 116.215 115.700 0.257 0.000 2.546 177 S HA 0.743 5.212 4.470 -0.002 0.000 0.272 177 S C -0.468 174.179 174.600 0.078 0.000 1.140 177 S CA -0.134 58.204 58.200 0.230 0.000 0.920 177 S CB 1.609 64.970 63.200 0.268 0.000 1.083 177 S HN 0.283 nan 8.310 nan 0.000 0.476 178 G N 1.084 109.943 108.800 0.098 0.000 2.708 178 G HA2 0.779 4.737 3.960 -0.002 0.000 0.289 178 G HA3 0.779 4.737 3.960 -0.002 0.000 0.289 178 G C -1.267 173.596 174.900 -0.062 0.000 1.416 178 G CA -0.399 44.746 45.100 0.075 0.000 0.829 178 G HN 0.925 nan 8.290 nan 0.000 0.480 179 S N -1.942 113.707 115.700 -0.084 0.000 2.615 179 S HA 0.909 5.378 4.470 -0.002 0.000 0.268 179 S C -1.278 173.255 174.600 -0.111 0.000 1.146 179 S CA 0.462 58.463 58.200 -0.332 0.000 0.818 179 S CB 1.366 64.397 63.200 -0.283 0.000 1.111 179 S HN 2.445 nan 8.310 nan 0.000 0.465 180 A N 0.471 123.200 122.820 -0.151 0.000 2.590 180 A HA 0.796 5.115 4.320 -0.002 0.000 0.294 180 A C -0.863 176.741 177.584 0.033 0.000 1.046 180 A CA -0.136 51.802 52.037 -0.166 0.000 0.684 180 A CB 0.297 18.883 19.000 -0.690 0.000 1.279 180 A HN 2.301 nan 8.150 nan 0.000 0.415 181 c N -0.152 118.525 118.600 0.129 0.000 3.253 181 c HA 0.805 5.374 4.570 -0.002 0.000 0.342 181 c C -0.997 173.101 174.090 0.012 0.000 1.306 181 c CA -0.728 55.705 56.329 0.174 0.000 1.207 181 c CB 0.939 43.501 42.510 0.086 0.000 1.479 181 c HN 1.235 nan 8.230 nan 0.000 0.469 182 H N 1.259 120.125 119.070 -0.340 0.000 2.466 182 H HA 0.399 4.953 4.556 -0.003 0.000 0.338 182 H C -0.357 174.819 175.328 -0.252 0.000 1.091 182 H CA 0.292 55.963 56.048 -0.629 0.000 1.207 182 H CB 2.076 31.087 29.762 -1.252 0.000 1.466 182 H HN 0.946 nan 8.280 nan 0.000 0.493 183 D N 2.332 122.535 120.400 -0.328 0.000 2.328 183 D HA 0.140 4.779 4.640 -0.002 0.000 0.221 183 D C 1.449 177.796 176.300 0.078 0.000 1.072 183 D CA 0.597 54.561 54.000 -0.060 0.000 0.850 183 D CB 0.561 41.386 40.800 0.042 0.000 0.922 183 D HN 0.879 nan 8.370 nan 0.000 0.516 184 G N 0.458 109.235 108.800 -0.037 0.000 2.339 184 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.209 184 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.209 184 G C 1.421 176.314 174.900 -0.012 0.000 1.015 184 G CA 0.066 45.219 45.100 0.089 0.000 0.635 184 G HN 0.358 nan 8.290 nan 0.000 0.499 185 R N 0.035 120.421 120.500 -0.190 0.000 2.140 185 R HA 0.470 4.809 4.340 -0.002 0.000 0.200 185 R C 0.777 176.885 176.300 -0.320 0.000 1.069 185 R CA 1.042 57.019 56.100 -0.205 0.000 1.088 185 R CB 0.325 30.494 30.300 -0.218 0.000 1.012 185 R HN 0.360 nan 8.270 nan 0.000 0.500 186 E N -0.922 118.951 120.200 -0.545 0.000 2.456 186 E HA 0.235 4.584 4.350 -0.002 0.000 0.276 186 E C -1.785 174.365 176.600 -0.751 0.000 0.981 186 E CA -0.831 55.215 56.400 -0.591 0.000 0.814 186 E CB 0.798 30.028 29.700 -0.783 0.000 1.382 186 E HN -0.048 nan 8.360 nan 0.000 0.459 187 W N 0.530 121.595 121.300 -0.392 0.000 2.376 187 W HA 0.532 5.191 4.660 -0.002 0.000 0.322 187 W C -0.274 175.936 176.519 -0.514 0.000 1.160 187 W CA -0.291 56.830 57.345 -0.373 0.000 1.218 187 W CB 1.949 31.188 29.460 -0.368 0.000 1.205 187 W HN 0.162 nan 8.180 nan 0.000 0.559 188 T N 3.026 117.464 114.554 -0.193 0.000 2.807 188 T HA 0.425 4.773 4.350 -0.002 0.000 0.279 188 T C -1.389 173.106 174.700 -0.343 0.000 0.993 188 T CA -0.553 61.492 62.100 -0.090 0.000 0.970 188 T CB 0.499 69.399 68.868 0.053 0.000 0.950 188 T HN 0.059 nan 8.240 nan 0.000 0.441 189 Y N 2.656 123.002 120.300 0.076 0.000 2.393 189 Y HA 0.647 5.196 4.550 -0.003 0.000 0.341 189 Y C -0.046 175.847 175.900 -0.012 0.000 0.988 189 Y CA -1.515 56.569 58.100 -0.026 0.000 1.078 189 Y CB 1.236 39.658 38.460 -0.062 0.000 1.203 189 Y HN 0.356 nan 8.280 nan 0.000 0.453 190 I N 2.506 123.133 120.570 0.095 0.000 2.498 190 I HA 0.659 4.828 4.170 -0.002 0.000 0.290 190 I C 0.146 176.280 176.117 0.029 0.000 1.032 190 I CA -0.686 60.637 61.300 0.038 0.000 1.073 190 I CB 1.513 39.496 38.000 -0.029 0.000 1.251 190 I HN 0.761 nan 8.210 nan 0.000 0.426 191 G N 4.642 113.444 108.800 0.003 0.000 2.612 191 G HA2 0.698 4.656 3.960 -0.002 0.000 0.298 191 G HA3 0.698 4.656 3.960 -0.002 0.000 0.298 191 G C -1.590 173.207 174.900 -0.172 0.000 1.336 191 G CA -0.485 44.580 45.100 -0.058 0.000 0.953 191 G HN 0.293 nan 8.290 nan 0.000 0.482 192 V N 2.084 121.796 119.914 -0.338 0.000 2.588 192 V HA 0.702 4.821 4.120 -0.002 0.000 0.304 192 V C -0.929 174.464 176.094 -1.168 0.000 1.042 192 V CA -0.662 61.286 62.300 -0.586 0.000 0.877 192 V CB 1.649 33.131 31.823 -0.568 0.000 0.996 192 V HN 1.048 nan 8.190 nan 0.000 0.425 193 D N 2.316 122.106 120.400 -1.017 0.000 2.825 193 D HA 0.790 5.428 4.640 -0.002 0.000 0.327 193 D C -0.094 175.978 176.300 -0.380 0.000 1.277 193 D CA 0.080 53.399 54.000 -1.135 0.000 0.950 193 D CB 1.647 42.076 40.800 -0.618 0.000 1.438 193 D HN 1.347 nan 8.370 nan 0.000 0.526 194 G N -0.763 108.045 108.800 0.014 0.000 2.497 194 G HA2 0.183 4.142 3.960 -0.002 0.000 0.686 194 G HA3 0.183 4.142 3.960 -0.002 0.000 0.686 194 G C -2.972 172.110 174.900 0.302 0.000 1.288 194 G CA -0.513 44.659 45.100 0.121 0.000 0.899 194 G HN 0.655 nan 8.290 nan 0.000 0.608 195 P HA 0.236 nan 4.420 nan 0.000 0.269 195 P C 0.165 177.581 177.300 0.193 0.000 1.215 195 P CA 0.054 63.258 63.100 0.173 0.000 0.780 195 P CB 0.697 32.458 31.700 0.101 0.000 0.898 196 D N 0.936 121.404 120.400 0.115 0.000 2.133 196 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 196 D C 1.920 178.264 176.300 0.072 0.000 0.997 196 D CA 2.095 56.135 54.000 0.065 0.000 0.840 196 D CB -0.542 40.240 40.800 -0.029 0.000 0.947 196 D HN 0.472 nan 8.370 nan 0.000 0.452 197 S N -0.989 114.744 115.700 0.056 0.000 2.453 197 S HA -0.041 4.427 4.470 -0.002 0.000 0.231 197 S C 1.015 175.647 174.600 0.054 0.000 1.005 197 S CA 0.380 58.605 58.200 0.041 0.000 0.949 197 S CB 0.030 63.248 63.200 0.030 0.000 0.774 197 S HN 0.091 nan 8.310 nan 0.000 0.510 198 N N 0.687 119.437 118.700 0.083 0.000 2.636 198 N HA 0.548 5.287 4.740 -0.002 0.000 0.287 198 N C -0.454 175.124 175.510 0.113 0.000 1.817 198 N CA 0.028 53.132 53.050 0.090 0.000 0.842 198 N CB 1.119 39.652 38.487 0.077 0.000 1.353 198 N HN 0.460 nan 8.380 nan 0.000 0.500 199 A N 0.346 123.249 122.820 0.138 0.000 2.310 199 A HA 0.674 4.992 4.320 -0.002 0.000 0.260 199 A C -0.489 177.105 177.584 0.016 0.000 1.112 199 A CA 0.014 52.127 52.037 0.126 0.000 0.804 199 A CB 0.427 19.596 19.000 0.283 0.000 1.081 199 A HN 0.381 nan 8.150 nan 0.000 0.499 200 L N 0.088 121.251 121.223 -0.099 0.000 2.493 200 L HA 0.465 4.804 4.340 -0.002 0.000 0.265 200 L C -1.155 175.619 176.870 -0.160 0.000 0.954 200 L CA -0.420 54.337 54.840 -0.137 0.000 0.844 200 L CB 1.630 43.589 42.059 -0.167 0.000 1.302 200 L HN 0.599 nan 8.230 nan 0.000 0.405 201 I N 4.167 124.690 120.570 -0.078 0.000 2.496 201 I HA 0.239 4.408 4.170 -0.002 0.000 0.285 201 I C -0.067 176.022 176.117 -0.048 0.000 1.080 201 I CA -0.102 61.168 61.300 -0.050 0.000 1.404 201 I CB 0.905 38.928 38.000 0.039 0.000 1.403 201 I HN 0.641 nan 8.210 nan 0.000 0.539 202 K N 7.013 127.392 120.400 -0.034 0.000 2.397 202 K HA 0.648 4.966 4.320 -0.002 0.000 0.253 202 K C -0.981 175.665 176.600 0.075 0.000 0.932 202 K CA -0.598 55.707 56.287 0.029 0.000 0.795 202 K CB 2.617 35.141 32.500 0.039 0.000 1.159 202 K HN 0.399 nan 8.250 nan 0.000 0.424 203 I N 2.154 122.785 120.570 0.102 0.000 2.493 203 I HA 0.380 4.549 4.170 -0.002 0.000 0.298 203 I C -0.473 175.730 176.117 0.143 0.000 0.998 203 I CA -0.763 60.597 61.300 0.099 0.000 1.137 203 I CB 1.808 39.839 38.000 0.051 0.000 1.310 203 I HN 0.398 nan 8.210 nan 0.000 0.445 204 K N 4.859 125.346 120.400 0.146 0.000 2.443 204 K HA 0.387 4.706 4.320 -0.002 0.000 0.252 204 K C -1.973 174.776 176.600 0.248 0.000 0.933 204 K CA -0.672 55.673 56.287 0.097 0.000 0.792 204 K CB 1.903 34.376 32.500 -0.047 0.000 1.185 204 K HN 0.490 nan 8.250 nan 0.000 0.425 205 Y N 4.017 124.350 120.300 0.055 0.000 2.345 205 Y HA 0.368 4.916 4.550 -0.003 0.000 0.331 205 Y C 0.515 176.488 175.900 0.120 0.000 0.959 205 Y CA 0.741 58.881 58.100 0.068 0.000 1.204 205 Y CB 1.075 39.555 38.460 0.035 0.000 1.135 205 Y HN 0.995 nan 8.280 nan 0.000 0.477 206 G N 4.914 113.716 108.800 0.003 0.000 2.565 206 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.295 206 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.295 206 G C 0.832 175.829 174.900 0.161 0.000 1.165 206 G CA 0.662 45.822 45.100 0.099 0.000 0.977 206 G HN 0.520 nan 8.290 nan 0.000 0.546 207 E N 1.416 121.653 120.200 0.062 0.000 2.385 207 E HA 0.402 4.750 4.350 -0.002 0.000 0.194 207 E C 1.455 178.011 176.600 -0.074 0.000 1.013 207 E CA 0.844 57.243 56.400 -0.001 0.000 0.866 207 E CB 0.151 29.867 29.700 0.027 0.000 0.832 207 E HN 0.932 nan 8.360 nan 0.000 0.500 208 A N 0.933 123.746 122.820 -0.012 0.000 2.309 208 A HA 0.402 4.721 4.320 -0.002 0.000 0.298 208 A C -0.933 176.616 177.584 -0.058 0.000 1.165 208 A CA -0.415 51.634 52.037 0.020 0.000 0.821 208 A CB 0.041 19.109 19.000 0.113 0.000 1.102 208 A HN -0.016 nan 8.150 nan 0.000 0.500 209 Y N 1.711 122.083 120.300 0.119 0.000 2.393 209 Y HA 0.244 4.793 4.550 -0.002 0.000 0.338 209 Y C 1.765 177.721 175.900 0.093 0.000 1.029 209 Y CA 0.900 59.062 58.100 0.105 0.000 1.239 209 Y CB 1.091 39.594 38.460 0.071 0.000 1.170 209 Y HN 0.806 nan 8.280 nan 0.000 0.515 210 T N -2.281 112.384 114.554 0.184 0.000 2.978 210 T HA 0.235 4.583 4.350 -0.002 0.000 0.248 210 T C -0.026 174.728 174.700 0.091 0.000 1.018 210 T CA 0.193 62.366 62.100 0.122 0.000 1.026 210 T CB 0.492 69.412 68.868 0.086 0.000 1.032 210 T HN 0.483 nan 8.240 nan 0.000 0.485 211 D N 0.235 120.692 120.400 0.094 0.000 2.710 211 D HA 0.467 5.106 4.640 -0.002 0.000 0.276 211 D C -1.380 174.957 176.300 0.062 0.000 1.267 211 D CA -0.080 53.960 54.000 0.066 0.000 0.772 211 D CB 1.858 42.683 40.800 0.042 0.000 1.299 211 D HN 0.336 nan 8.370 nan 0.000 0.421 212 T N -1.882 112.699 114.554 0.045 0.000 2.841 212 T HA 0.713 5.061 4.350 -0.002 0.000 0.296 212 T C -1.526 173.209 174.700 0.058 0.000 1.166 212 T CA -0.700 61.402 62.100 0.003 0.000 1.007 212 T CB 1.680 70.486 68.868 -0.104 0.000 1.253 212 T HN 0.371 nan 8.240 nan 0.000 0.511 213 Y N 0.526 120.735 120.300 -0.152 0.000 2.441 213 Y HA 0.448 4.997 4.550 -0.002 0.000 0.334 213 Y C -0.471 175.344 175.900 -0.142 0.000 1.061 213 Y CA -0.808 57.244 58.100 -0.080 0.000 1.032 213 Y CB 1.499 39.955 38.460 -0.006 0.000 1.266 213 Y HN 0.844 nan 8.280 nan 0.000 0.441 214 H N 2.420 121.335 119.070 -0.258 0.000 2.505 214 H HA 0.164 4.718 4.556 -0.002 0.000 0.355 214 H C -0.104 175.210 175.328 -0.023 0.000 1.179 214 H CA -0.091 55.883 56.048 -0.123 0.000 1.343 214 H CB 1.956 31.630 29.762 -0.148 0.000 1.501 214 H HN 0.601 nan 8.280 nan 0.000 0.569 215 S N 1.523 117.314 115.700 0.151 0.000 2.544 215 S HA -0.067 4.402 4.470 -0.002 0.000 0.290 215 S C 0.673 175.330 174.600 0.095 0.000 1.276 215 S CA -0.140 58.098 58.200 0.063 0.000 1.075 215 S CB -0.242 62.980 63.200 0.037 0.000 0.849 215 S HN 0.616 nan 8.310 nan 0.000 0.494 216 Y N 2.705 123.066 120.300 0.101 0.000 2.444 216 Y HA 0.672 5.221 4.550 -0.003 0.000 0.249 216 Y C 1.082 177.020 175.900 0.063 0.000 1.134 216 Y CA 0.035 58.181 58.100 0.077 0.000 1.261 216 Y CB -0.127 38.411 38.460 0.130 0.000 1.143 216 Y HN 0.592 nan 8.280 nan 0.000 0.523 217 A N 0.140 122.867 122.820 -0.154 0.000 2.628 217 A HA 0.253 4.572 4.320 -0.002 0.000 0.267 217 A C 0.274 177.820 177.584 -0.064 0.000 1.159 217 A CA -0.265 51.733 52.037 -0.065 0.000 0.972 217 A CB -0.727 18.210 19.000 -0.104 0.000 1.211 217 A HN 0.403 nan 8.150 nan 0.000 0.576 218 N N 0.938 119.600 118.700 -0.063 0.000 2.707 218 N HA -0.195 4.544 4.740 -0.002 0.000 0.253 218 N C -0.515 174.983 175.510 -0.021 0.000 0.998 218 N CA 1.151 54.187 53.050 -0.023 0.000 0.751 218 N CB -0.870 37.618 38.487 0.002 0.000 0.920 218 N HN 0.466 nan 8.380 nan 0.000 0.539 219 N N 0.779 119.454 118.700 -0.042 0.000 2.976 219 N HA 0.204 4.943 4.740 -0.002 0.000 0.220 219 N C -0.938 174.555 175.510 -0.028 0.000 1.428 219 N CA -0.461 52.572 53.050 -0.028 0.000 0.748 219 N CB 0.122 38.592 38.487 -0.028 0.000 1.484 219 N HN 0.286 nan 8.380 nan 0.000 0.578 220 I N 1.118 121.696 120.570 0.014 0.000 7.369 220 I HA -0.335 3.834 4.170 -0.002 0.000 0.126 220 I C 0.010 176.188 176.117 0.102 0.000 1.710 220 I CA 0.147 61.489 61.300 0.071 0.000 2.273 220 I CB -0.602 37.382 38.000 -0.027 0.000 3.400 220 I HN 0.389 nan 8.210 nan 0.000 0.235 221 L N 7.524 128.822 121.223 0.125 0.000 2.490 221 L HA 0.399 4.737 4.340 -0.002 0.000 0.274 221 L C 0.774 177.757 176.870 0.187 0.000 1.201 221 L CA 0.782 55.658 54.840 0.059 0.000 0.869 221 L CB 0.285 42.368 42.059 0.040 0.000 1.123 221 L HN 0.586 nan 8.230 nan 0.000 0.484 222 R N 2.159 122.731 120.500 0.121 0.000 2.747 222 R HA 0.698 5.036 4.340 -0.002 0.000 0.272 222 R C -1.078 175.255 176.300 0.054 0.000 1.032 222 R CA -0.727 55.471 56.100 0.164 0.000 0.896 222 R CB 1.293 31.720 30.300 0.211 0.000 1.253 222 R HN 0.541 nan 8.270 nan 0.000 0.461 223 T N -1.702 112.877 114.554 0.040 0.000 2.591 223 T HA 0.187 4.535 4.350 -0.002 0.000 0.274 223 T C 0.442 175.118 174.700 -0.040 0.000 0.945 223 T CA -0.401 61.676 62.100 -0.039 0.000 1.087 223 T CB 1.607 70.432 68.868 -0.071 0.000 1.416 223 T HN 0.629 nan 8.240 nan 0.000 0.514 224 Q N 0.072 119.809 119.800 -0.106 0.000 2.050 224 Q HA -0.048 4.290 4.340 -0.002 0.000 0.202 224 Q C -0.168 175.768 176.000 -0.107 0.000 0.980 224 Q CA 1.513 57.244 55.803 -0.120 0.000 0.840 224 Q CB 0.018 28.648 28.738 -0.180 0.000 0.898 224 Q HN 0.633 nan 8.270 nan 0.000 0.424 225 E N -0.382 119.707 120.200 -0.185 0.000 2.957 225 E HA -0.140 4.209 4.350 -0.002 0.000 0.287 225 E C -0.731 175.587 176.600 -0.471 0.000 0.976 225 E CA 1.119 57.418 56.400 -0.168 0.000 0.907 225 E CB -2.197 27.611 29.700 0.180 0.000 1.456 225 E HN 0.457 nan 8.360 nan 0.000 0.421 226 S N -2.488 112.733 115.700 -0.798 0.000 2.615 226 S HA 0.791 5.259 4.470 -0.002 0.000 0.269 226 S C -0.078 174.066 174.600 -0.760 0.000 1.161 226 S CA -0.644 57.105 58.200 -0.751 0.000 0.817 226 S CB 1.962 65.102 63.200 -0.100 0.000 1.131 226 S HN 0.679 nan 8.310 nan 0.000 0.467 227 A N 0.635 123.265 122.820 -0.317 0.000 2.565 227 A HA 0.438 4.756 4.320 -0.002 0.000 0.237 227 A C 0.956 178.503 177.584 -0.062 0.000 1.053 227 A CA -0.001 51.998 52.037 -0.064 0.000 0.755 227 A CB -1.439 17.685 19.000 0.207 0.000 0.980 227 A HN 1.583 nan 8.150 nan 0.000 0.506 228 c N 1.623 120.195 118.600 -0.047 0.000 2.480 228 c HA 0.709 5.278 4.570 -0.002 0.000 0.344 228 c C 0.208 174.325 174.090 0.044 0.000 1.380 228 c CA -1.200 55.120 56.329 -0.015 0.000 2.386 228 c CB -0.154 42.337 42.510 -0.030 0.000 2.210 228 c HN 0.852 nan 8.230 nan 0.000 0.640 229 N N -1.083 117.647 118.700 0.052 0.000 2.371 229 N HA 0.538 5.277 4.740 -0.002 0.000 0.291 229 N C -1.421 174.224 175.510 0.226 0.000 1.053 229 N CA -0.232 52.876 53.050 0.095 0.000 0.870 229 N CB 1.287 39.629 38.487 -0.241 0.000 1.503 229 N HN 0.810 nan 8.380 nan 0.000 0.485 230 c N 1.835 120.609 118.600 0.290 0.000 2.376 230 c HA 0.695 5.264 4.570 -0.002 0.000 0.335 230 c C 0.083 174.284 174.090 0.184 0.000 1.229 230 c CA -0.905 55.535 56.329 0.185 0.000 1.867 230 c CB -0.203 42.313 42.510 0.009 0.000 2.319 230 c HN 0.744 nan 8.230 nan 0.000 0.515 231 I N 1.690 122.273 120.570 0.022 0.000 2.571 231 I HA 0.540 4.708 4.170 -0.002 0.000 0.286 231 I C 0.714 176.557 176.117 -0.457 0.000 1.134 231 I CA 0.502 61.637 61.300 -0.274 0.000 1.052 231 I CB 1.156 39.111 38.000 -0.076 0.000 1.237 231 I HN 0.973 nan 8.210 nan 0.000 0.435 232 G N 4.620 112.872 108.800 -0.914 0.000 2.258 232 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.274 232 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.274 232 G C 1.050 175.291 174.900 -1.098 0.000 1.021 232 G CA 0.560 45.199 45.100 -0.768 0.000 0.798 232 G HN 2.041 nan 8.290 nan 0.000 0.507 233 G N -1.530 106.589 108.800 -1.135 0.000 2.195 233 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.246 233 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.246 233 G C -0.093 174.320 174.900 -0.811 0.000 0.984 233 G CA 0.502 44.659 45.100 -1.572 0.000 0.633 233 G HN 0.888 nan 8.290 nan 0.000 0.525 234 D N 0.669 120.756 120.400 -0.522 0.000 2.280 234 D HA 0.531 5.170 4.640 -0.002 0.000 0.236 234 D C 0.047 176.166 176.300 -0.302 0.000 1.082 234 D CA -0.009 53.739 54.000 -0.420 0.000 0.834 234 D CB 1.397 41.987 40.800 -0.349 0.000 1.100 234 D HN 0.188 nan 8.370 nan 0.000 0.486 235 c N 3.000 121.389 118.600 -0.352 0.000 2.303 235 c HA 0.412 4.980 4.570 -0.002 0.000 0.326 235 c C -0.294 173.628 174.090 -0.279 0.000 1.285 235 c CA -0.804 55.420 56.329 -0.176 0.000 1.675 235 c CB -0.747 41.682 42.510 -0.135 0.000 2.289 235 c HN 0.482 nan 8.230 nan 0.000 0.512 236 Y N 2.462 122.729 120.300 -0.055 0.000 2.387 236 Y HA 0.730 5.278 4.550 -0.003 0.000 0.336 236 Y C -0.036 175.869 175.900 0.009 0.000 1.067 236 Y CA -0.823 57.266 58.100 -0.018 0.000 1.114 236 Y CB 1.209 39.649 38.460 -0.033 0.000 1.208 236 Y HN 0.518 nan 8.280 nan 0.000 0.458 237 L N 4.415 125.736 121.223 0.163 0.000 2.464 237 L HA 0.489 4.827 4.340 -0.002 0.000 0.266 237 L C -1.129 175.618 176.870 -0.203 0.000 0.965 237 L CA -0.855 53.980 54.840 -0.009 0.000 0.833 237 L CB 1.851 43.848 42.059 -0.102 0.000 1.296 237 L HN 0.722 nan 8.230 nan 0.000 0.405 238 M N 6.435 125.782 119.600 -0.420 0.000 2.185 238 M HA 0.481 4.960 4.480 -0.002 0.000 0.357 238 M C -0.956 175.076 176.300 -0.447 0.000 1.260 238 M CA -0.293 54.467 55.300 -0.900 0.000 1.124 238 M CB 0.488 32.648 32.600 -0.732 0.000 1.600 238 M HN 0.699 nan 8.290 nan 0.000 0.467 239 I N 1.334 121.668 120.570 -0.394 0.000 2.785 239 I HA 0.798 4.967 4.170 -0.002 0.000 0.302 239 I C -0.745 175.336 176.117 -0.060 0.000 1.069 239 I CA -0.553 60.650 61.300 -0.162 0.000 1.045 239 I CB 2.489 40.431 38.000 -0.097 0.000 1.236 239 I HN 0.620 nan 8.210 nan 0.000 0.429 240 T N 1.224 115.791 114.554 0.021 0.000 2.787 240 T HA 0.521 4.870 4.350 -0.002 0.000 0.297 240 T C -2.150 172.529 174.700 -0.034 0.000 1.221 240 T CA -0.250 61.888 62.100 0.064 0.000 1.006 240 T CB 1.820 70.668 68.868 -0.033 0.000 1.328 240 T HN 0.934 nan 8.240 nan 0.000 0.509 241 D N -0.683 119.640 120.400 -0.129 0.000 2.787 241 D HA 0.591 5.229 4.640 -0.002 0.000 0.215 241 D C -0.450 175.735 176.300 -0.191 0.000 1.246 241 D CA 0.987 54.813 54.000 -0.290 0.000 0.798 241 D CB 1.506 41.807 40.800 -0.831 0.000 1.649 241 D HN 1.107 nan 8.370 nan 0.000 0.507 242 G N 0.759 109.483 108.800 -0.126 0.000 2.361 242 G HA2 0.343 4.301 3.960 -0.002 0.000 0.331 242 G HA3 0.343 4.301 3.960 -0.002 0.000 0.331 242 G C -0.905 173.975 174.900 -0.034 0.000 1.324 242 G CA -0.228 44.833 45.100 -0.066 0.000 0.984 242 G HN 0.560 nan 8.290 nan 0.000 0.586 243 S N -0.354 115.351 115.700 0.008 0.000 2.552 243 S HA 0.439 4.908 4.470 -0.002 0.000 0.289 243 S C 1.799 176.454 174.600 0.093 0.000 1.304 243 S CA 0.992 59.212 58.200 0.032 0.000 1.063 243 S CB 0.766 63.987 63.200 0.036 0.000 0.848 243 S HN 2.078 nan 8.310 nan 0.000 0.499 244 A N 3.725 126.589 122.820 0.073 0.000 2.121 244 A HA 0.046 4.364 4.320 -0.002 0.000 0.218 244 A C 1.744 179.334 177.584 0.010 0.000 1.154 244 A CA 1.318 53.422 52.037 0.111 0.000 0.679 244 A CB -0.396 18.627 19.000 0.039 0.000 0.795 244 A HN 1.213 nan 8.150 nan 0.000 0.458 245 S N -2.173 113.501 115.700 -0.043 0.000 2.741 245 S HA 0.574 5.042 4.470 -0.002 0.000 0.247 245 S C 0.556 175.054 174.600 -0.169 0.000 1.050 245 S CA 0.232 58.341 58.200 -0.152 0.000 1.025 245 S CB 0.049 63.188 63.200 -0.102 0.000 0.897 245 S HN 0.812 nan 8.310 nan 0.000 0.508 246 G N 1.126 109.880 108.800 -0.076 0.000 2.933 246 G HA2 0.560 4.519 3.960 -0.002 0.000 0.203 246 G HA3 0.560 4.519 3.960 -0.002 0.000 0.203 246 G C -1.204 173.833 174.900 0.228 0.000 1.170 246 G CA -0.954 44.167 45.100 0.035 0.000 0.880 246 G HN 0.342 nan 8.290 nan 0.000 0.573 247 I N 1.763 122.483 120.570 0.250 0.000 2.471 247 I HA 0.350 4.518 4.170 -0.002 0.000 0.286 247 I C -0.297 175.872 176.117 0.087 0.000 1.079 247 I CA 0.283 61.725 61.300 0.235 0.000 1.398 247 I CB 1.407 39.508 38.000 0.169 0.000 1.403 247 I HN 0.112 nan 8.210 nan 0.000 0.530 248 S N 6.096 121.777 115.700 -0.032 0.000 2.496 248 S HA 0.262 4.730 4.470 -0.002 0.000 0.221 248 S C -0.530 174.027 174.600 -0.071 0.000 1.260 248 S CA -0.907 57.182 58.200 -0.185 0.000 1.181 248 S CB 0.607 63.444 63.200 -0.607 0.000 1.136 248 S HN 0.449 nan 8.310 nan 0.000 0.467 249 K N 2.218 122.671 120.400 0.088 0.000 2.284 249 K HA 0.284 4.603 4.320 -0.002 0.000 0.287 249 K C 0.726 177.446 176.600 0.199 0.000 1.081 249 K CA -0.445 55.927 56.287 0.142 0.000 0.910 249 K CB 0.213 32.813 32.500 0.166 0.000 1.088 249 K HN 0.765 nan 8.250 nan 0.000 0.478 250 C N 2.216 121.590 119.300 0.123 0.000 2.563 250 C HA 0.531 4.990 4.460 -0.002 0.000 0.358 250 C C 0.192 175.229 174.990 0.079 0.000 1.336 250 C CA -0.817 58.253 59.018 0.086 0.000 2.454 250 C CB 0.041 27.761 27.740 -0.033 0.000 2.448 250 C HN 0.842 nan 8.230 nan 0.000 0.670 251 R N -0.392 120.081 120.500 -0.045 0.000 2.774 251 R HA 0.694 5.032 4.340 -0.002 0.000 0.272 251 R C -1.659 174.472 176.300 -0.283 0.000 1.000 251 R CA -0.349 55.702 56.100 -0.081 0.000 0.906 251 R CB 1.511 31.711 30.300 -0.166 0.000 1.227 251 R HN 0.717 nan 8.270 nan 0.000 0.468 252 F N 1.527 121.372 119.950 -0.176 0.000 2.495 252 F HA 0.493 5.019 4.527 -0.003 0.000 0.327 252 F C -0.327 175.335 175.800 -0.230 0.000 1.103 252 F CA -0.646 57.268 58.000 -0.143 0.000 0.949 252 F CB 1.357 40.323 39.000 -0.056 0.000 1.142 252 F HN 0.027 nan 8.300 nan 0.000 0.457 253 L N 3.469 124.625 121.223 -0.112 0.000 2.309 253 L HA 0.483 4.821 4.340 -0.002 0.000 0.282 253 L C -0.253 176.513 176.870 -0.173 0.000 1.036 253 L CA -0.842 53.869 54.840 -0.214 0.000 0.806 253 L CB 1.710 43.586 42.059 -0.305 0.000 1.220 253 L HN 0.519 nan 8.230 nan 0.000 0.429 254 K N 4.385 124.624 120.400 -0.268 0.000 2.293 254 K HA 0.594 4.913 4.320 -0.002 0.000 0.267 254 K C -1.231 175.147 176.600 -0.370 0.000 1.010 254 K CA -0.430 55.558 56.287 -0.498 0.000 0.875 254 K CB 0.945 33.157 32.500 -0.481 0.000 1.106 254 K HN 0.508 nan 8.250 nan 0.000 0.450 255 I N 3.952 124.297 120.570 -0.376 0.000 2.433 255 I HA 0.409 4.577 4.170 -0.002 0.000 0.292 255 I C -0.329 175.596 176.117 -0.321 0.000 1.001 255 I CA -0.840 60.293 61.300 -0.278 0.000 1.119 255 I CB 1.924 39.798 38.000 -0.210 0.000 1.289 255 I HN 0.477 nan 8.210 nan 0.000 0.438 256 R N 5.466 125.781 120.500 -0.309 0.000 2.451 256 R HA 0.323 4.662 4.340 -0.002 0.000 0.307 256 R C -0.557 175.503 176.300 -0.400 0.000 0.965 256 R CA -0.342 55.542 56.100 -0.361 0.000 0.865 256 R CB 0.936 31.044 30.300 -0.320 0.000 1.174 256 R HN 0.718 nan 8.270 nan 0.000 0.455 257 E N 2.632 122.471 120.200 -0.601 0.000 2.360 257 E HA -0.263 4.085 4.350 -0.002 0.000 0.238 257 E C 0.461 176.483 176.600 -0.963 0.000 1.186 257 E CA 0.803 56.486 56.400 -1.194 0.000 0.719 257 E CB -1.096 28.236 29.700 -0.613 0.000 1.236 257 E HN 1.171 nan 8.360 nan 0.000 0.386 258 G N -0.141 108.295 108.800 -0.606 0.000 2.159 258 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.256 258 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.256 258 G C 0.143 174.961 174.900 -0.135 0.000 0.977 258 G CA 0.476 45.443 45.100 -0.222 0.000 0.652 258 G HN 0.284 nan 8.290 nan 0.000 0.531 259 R N -0.478 119.920 120.500 -0.170 0.000 2.599 259 R HA 0.594 4.933 4.340 -0.002 0.000 0.295 259 R C 0.271 176.501 176.300 -0.117 0.000 0.963 259 R CA -1.010 55.030 56.100 -0.100 0.000 0.883 259 R CB 1.437 31.687 30.300 -0.083 0.000 1.171 259 R HN 0.226 nan 8.270 nan 0.000 0.450 260 I N 5.012 125.537 120.570 -0.074 0.000 2.587 260 I HA -0.018 4.150 4.170 -0.002 0.000 0.284 260 I C 1.538 177.609 176.117 -0.077 0.000 1.134 260 I CA 0.499 61.747 61.300 -0.087 0.000 1.410 260 I CB 0.464 38.447 38.000 -0.027 0.000 1.392 260 I HN 0.690 nan 8.210 nan 0.000 0.545 261 I N 2.593 123.091 120.570 -0.120 0.000 4.082 261 I HA 0.402 4.570 4.170 -0.002 0.000 0.337 261 I C 0.406 176.470 176.117 -0.088 0.000 1.352 261 I CA -0.070 61.171 61.300 -0.098 0.000 1.097 261 I CB 0.139 38.064 38.000 -0.125 0.000 1.048 261 I HN 0.483 nan 8.210 nan 0.000 0.393 262 K N 1.575 121.909 120.400 -0.110 0.000 2.589 262 K HA 0.377 4.695 4.320 -0.002 0.000 0.265 262 K C -1.524 174.981 176.600 -0.158 0.000 0.935 262 K CA -0.453 55.773 56.287 -0.103 0.000 0.850 262 K CB 2.252 34.694 32.500 -0.095 0.000 1.372 262 K HN 0.117 nan 8.250 nan 0.000 0.420 263 E N 3.256 123.334 120.200 -0.203 0.000 2.179 263 E HA 0.429 4.777 4.350 -0.002 0.000 0.275 263 E C -0.727 175.505 176.600 -0.614 0.000 0.945 263 E CA -0.653 55.491 56.400 -0.428 0.000 0.792 263 E CB 1.917 31.346 29.700 -0.450 0.000 1.125 263 E HN 0.323 nan 8.360 nan 0.000 0.397 264 I N 3.521 123.744 120.570 -0.578 0.000 2.410 264 I HA 0.258 4.427 4.170 -0.002 0.000 0.286 264 I C -1.085 174.778 176.117 -0.422 0.000 1.009 264 I CA -0.732 60.343 61.300 -0.375 0.000 1.111 264 I CB 0.739 38.696 38.000 -0.071 0.000 1.262 264 I HN 0.400 nan 8.210 nan 0.000 0.443 265 F N 6.805 126.787 119.950 0.054 0.000 2.350 265 F HA 0.456 4.982 4.527 -0.002 0.000 0.365 265 F C -1.918 173.919 175.800 0.062 0.000 1.122 265 F CA -2.496 55.528 58.000 0.039 0.000 1.139 265 F CB 0.065 39.067 39.000 0.003 0.000 1.220 265 F HN 0.221 nan 8.300 nan 0.000 0.499 266 P HA 0.172 nan 4.420 nan 0.000 0.270 266 P C -0.136 177.244 177.300 0.134 0.000 1.223 266 P CA -0.129 63.071 63.100 0.167 0.000 0.785 266 P CB 0.679 32.500 31.700 0.202 0.000 0.923 267 T N -0.053 114.557 114.554 0.095 0.000 2.932 267 T HA 0.637 4.985 4.350 -0.002 0.000 0.289 267 T C 0.179 174.889 174.700 0.017 0.000 1.039 267 T CA 0.605 62.739 62.100 0.057 0.000 1.024 267 T CB 1.255 70.158 68.868 0.057 0.000 1.090 267 T HN 0.771 nan 8.240 nan 0.000 0.496 268 G N 2.188 110.976 108.800 -0.022 0.000 2.516 268 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.220 268 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.220 268 G C -0.458 174.395 174.900 -0.079 0.000 1.165 268 G CA -0.591 44.457 45.100 -0.086 0.000 1.013 268 G HN 0.735 nan 8.290 nan 0.000 0.590 269 R N 0.960 121.391 120.500 -0.115 0.000 2.429 269 R HA 0.440 4.778 4.340 -0.002 0.000 0.302 269 R C 0.561 176.854 176.300 -0.011 0.000 1.268 269 R CA 0.453 56.505 56.100 -0.080 0.000 1.090 269 R CB 0.038 30.265 30.300 -0.121 0.000 1.102 269 R HN 0.555 nan 8.270 nan 0.000 0.522 270 V N 4.697 124.619 119.914 0.013 0.000 3.528 270 V HA -0.027 4.092 4.120 -0.002 0.000 0.294 270 V C 1.830 177.977 176.094 0.089 0.000 1.404 270 V CA 0.344 62.680 62.300 0.061 0.000 1.065 270 V CB 0.411 32.266 31.823 0.053 0.000 0.904 270 V HN 0.681 nan 8.190 nan 0.000 0.435 271 E N 0.500 120.751 120.200 0.084 0.000 2.268 271 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 271 E C 0.569 177.353 176.600 0.306 0.000 0.995 271 E CA 1.061 57.548 56.400 0.145 0.000 0.836 271 E CB 0.020 29.741 29.700 0.035 0.000 0.763 271 E HN 0.740 nan 8.360 nan 0.000 0.491 272 H N -0.697 118.484 119.070 0.185 0.000 3.267 272 H HA 0.249 4.803 4.556 -0.002 0.000 0.319 272 H C -1.632 173.763 175.328 0.112 0.000 1.191 272 H CA -0.226 55.920 56.048 0.163 0.000 1.562 272 H CB 1.262 31.135 29.762 0.186 0.000 2.076 272 H HN -0.096 nan 8.280 nan 0.000 0.429 273 T N 4.774 119.393 114.554 0.109 0.000 2.879 273 T HA 0.404 4.752 4.350 -0.002 0.000 0.290 273 T C -0.910 173.807 174.700 0.028 0.000 0.993 273 T CA -0.915 61.258 62.100 0.121 0.000 0.975 273 T CB 1.642 70.575 68.868 0.108 0.000 0.981 273 T HN 0.717 nan 8.240 nan 0.000 0.439 274 E N 1.003 121.244 120.200 0.069 0.000 2.445 274 E HA 0.528 4.877 4.350 -0.002 0.000 0.279 274 E C -1.076 175.535 176.600 0.018 0.000 1.018 274 E CA -1.247 55.164 56.400 0.019 0.000 0.816 274 E CB 1.041 30.767 29.700 0.043 0.000 1.356 274 E HN 0.472 nan 8.360 nan 0.000 0.462 275 E N -0.418 119.778 120.200 -0.007 0.000 2.269 275 E HA -0.218 4.131 4.350 -0.002 0.000 0.223 275 E C -0.698 175.887 176.600 -0.024 0.000 1.244 275 E CA 0.509 56.893 56.400 -0.027 0.000 0.713 275 E CB -1.813 27.851 29.700 -0.061 0.000 1.178 275 E HN 0.458 nan 8.360 nan 0.000 0.370 276 c N 0.725 119.314 118.600 -0.019 0.000 2.642 276 c HA 0.104 4.672 4.570 -0.002 0.000 0.420 276 c C 1.267 175.382 174.090 0.042 0.000 1.349 276 c CA 0.033 56.374 56.329 0.020 0.000 1.821 276 c CB 0.103 42.640 42.510 0.045 0.000 2.637 276 c HN 0.271 nan 8.230 nan 0.000 0.605 277 T N 3.560 118.173 114.554 0.097 0.000 2.801 277 T HA 0.361 4.710 4.350 -0.002 0.000 0.306 277 T C -0.077 174.764 174.700 0.234 0.000 1.020 277 T CA -0.248 61.955 62.100 0.172 0.000 0.948 277 T CB 0.108 69.118 68.868 0.237 0.000 0.962 277 T HN 0.791 nan 8.240 nan 0.000 0.465 278 c N 2.576 121.272 118.600 0.160 0.000 2.486 278 c HA 1.056 5.625 4.570 -0.002 0.000 0.348 278 c C 1.070 175.196 174.090 0.058 0.000 1.203 278 c CA -0.427 55.977 56.329 0.125 0.000 1.911 278 c CB 1.149 43.699 42.510 0.067 0.000 2.340 278 c HN 1.117 nan 8.230 nan 0.000 0.511 279 G N -0.153 108.656 108.800 0.015 0.000 2.441 279 G HA2 0.573 4.532 3.960 -0.002 0.000 0.294 279 G HA3 0.573 4.532 3.960 -0.002 0.000 0.294 279 G C -1.852 172.968 174.900 -0.134 0.000 1.393 279 G CA -0.548 44.545 45.100 -0.012 0.000 0.796 279 G HN 0.414 nan 8.290 nan 0.000 0.494 280 F N 0.863 120.791 119.950 -0.036 0.000 2.404 280 F HA 0.571 5.097 4.527 -0.002 0.000 0.345 280 F C 1.320 176.758 175.800 -0.604 0.000 1.110 280 F CA 0.220 58.082 58.000 -0.230 0.000 1.130 280 F CB 2.228 41.159 39.000 -0.115 0.000 1.129 280 F HN 0.611 nan 8.300 nan 0.000 0.500 281 A N 1.936 124.489 122.820 -0.445 0.000 2.095 281 A HA 0.355 4.674 4.320 -0.002 0.000 0.212 281 A C 0.660 178.158 177.584 -0.142 0.000 1.162 281 A CA 0.993 52.734 52.037 -0.493 0.000 0.753 281 A CB -0.176 18.644 19.000 -0.301 0.000 0.840 281 A HN 0.732 nan 8.150 nan 0.000 0.468 282 S N -2.696 112.983 115.700 -0.035 0.000 2.680 282 S HA 0.207 4.676 4.470 -0.002 0.000 0.276 282 S C -0.157 174.453 174.600 0.016 0.000 1.189 282 S CA -0.275 57.918 58.200 -0.011 0.000 0.909 282 S CB -0.025 63.164 63.200 -0.017 0.000 1.227 282 S HN -0.006 nan 8.310 nan 0.000 0.501 283 N N 0.864 119.551 118.700 -0.022 0.000 2.512 283 N HA 0.096 4.835 4.740 -0.002 0.000 0.183 283 N C 0.758 176.286 175.510 0.031 0.000 1.073 283 N CA 0.690 53.725 53.050 -0.026 0.000 0.911 283 N CB -0.209 38.266 38.487 -0.020 0.000 0.964 283 N HN 0.427 nan 8.380 nan 0.000 0.447 284 K N -0.767 119.647 120.400 0.024 0.000 2.370 284 K HA 0.194 4.513 4.320 -0.002 0.000 0.194 284 K C 0.186 176.774 176.600 -0.019 0.000 1.070 284 K CA 0.384 56.675 56.287 0.006 0.000 0.998 284 K CB 0.473 32.966 32.500 -0.011 0.000 0.911 284 K HN -0.082 nan 8.250 nan 0.000 0.533 285 T N 1.941 116.490 114.554 -0.008 0.000 2.881 285 T HA 0.525 4.874 4.350 -0.002 0.000 0.290 285 T C -0.145 174.489 174.700 -0.110 0.000 1.000 285 T CA -0.518 61.534 62.100 -0.079 0.000 0.978 285 T CB 1.904 70.725 68.868 -0.078 0.000 0.997 285 T HN -0.096 nan 8.240 nan 0.000 0.443 286 I N 2.726 123.142 120.570 -0.257 0.000 2.392 286 I HA 0.406 4.574 4.170 -0.002 0.000 0.295 286 I C 0.297 176.282 176.117 -0.220 0.000 0.985 286 I CA -0.570 60.509 61.300 -0.369 0.000 1.221 286 I CB 1.393 39.042 38.000 -0.584 0.000 1.366 286 I HN 0.560 nan 8.210 nan 0.000 0.467 287 E N 4.575 124.743 120.200 -0.053 0.000 2.256 287 E HA 0.578 4.926 4.350 -0.002 0.000 0.267 287 E C -1.601 175.032 176.600 0.055 0.000 0.892 287 E CA -0.713 55.684 56.400 -0.005 0.000 0.775 287 E CB 2.456 32.332 29.700 0.293 0.000 1.207 287 E HN 0.481 nan 8.360 nan 0.000 0.420 288 c N 1.523 119.948 118.600 -0.292 0.000 2.626 288 c HA 0.788 5.357 4.570 -0.002 0.000 0.310 288 c C -0.376 173.388 174.090 -0.544 0.000 1.191 288 c CA -0.658 55.568 56.329 -0.171 0.000 1.517 288 c CB 1.087 43.607 42.510 0.016 0.000 2.102 288 c HN 0.789 nan 8.230 nan 0.000 0.479 289 A N 1.729 124.333 122.820 -0.360 0.000 2.287 289 A HA 0.788 5.107 4.320 -0.002 0.000 0.317 289 A C -0.290 177.264 177.584 -0.050 0.000 1.220 289 A CA -0.195 51.669 52.037 -0.289 0.000 0.835 289 A CB 0.200 19.004 19.000 -0.327 0.000 1.180 289 A HN 0.987 nan 8.150 nan 0.000 0.500 290 c N 0.725 119.324 118.600 -0.002 0.000 2.967 290 c HA 0.816 5.384 4.570 -0.002 0.000 0.372 290 c C 0.380 174.493 174.090 0.039 0.000 1.455 290 c CA -0.808 55.539 56.329 0.031 0.000 1.638 290 c CB 1.438 43.982 42.510 0.057 0.000 2.096 290 c HN 0.947 nan 8.230 nan 0.000 0.466 291 R N 1.048 121.575 120.500 0.046 0.000 2.445 291 R HA 0.424 4.763 4.340 -0.002 0.000 0.308 291 R C -1.677 174.689 176.300 0.109 0.000 0.961 291 R CA -0.087 56.038 56.100 0.042 0.000 0.862 291 R CB 0.973 31.278 30.300 0.008 0.000 1.144 291 R HN 0.829 nan 8.270 nan 0.000 0.447 292 D N 3.024 123.451 120.400 0.045 0.000 2.427 292 D HA 0.085 4.723 4.640 -0.002 0.000 0.226 292 D C -0.113 176.028 176.300 -0.264 0.000 1.076 292 D CA -0.299 53.682 54.000 -0.032 0.000 0.849 292 D CB 1.393 42.191 40.800 -0.002 0.000 1.052 292 D HN 0.612 nan 8.370 nan 0.000 0.515 293 N N 1.907 120.291 118.700 -0.526 0.000 2.467 293 N HA -0.065 4.674 4.740 -0.002 0.000 0.184 293 N C 1.146 176.357 175.510 -0.498 0.000 1.106 293 N CA 0.467 53.289 53.050 -0.380 0.000 0.892 293 N CB 0.449 38.836 38.487 -0.167 0.000 0.969 293 N HN 0.216 nan 8.380 nan 0.000 0.454 294 S N -1.609 113.613 115.700 -0.797 0.000 2.620 294 S HA 0.119 4.588 4.470 -0.002 0.000 0.234 294 S C 0.967 175.200 174.600 -0.611 0.000 1.064 294 S CA 0.147 57.869 58.200 -0.796 0.000 0.920 294 S CB -0.150 62.295 63.200 -1.258 0.000 0.826 294 S HN 0.316 nan 8.310 nan 0.000 0.557 295 Y N 1.017 121.214 120.300 -0.171 0.000 2.522 295 Y HA 0.446 4.994 4.550 -0.003 0.000 0.277 295 Y C 1.289 177.122 175.900 -0.111 0.000 1.104 295 Y CA 0.313 58.347 58.100 -0.110 0.000 1.260 295 Y CB -0.134 38.281 38.460 -0.075 0.000 1.151 295 Y HN 0.223 nan 8.280 nan 0.000 0.539 296 T N -1.327 113.238 114.554 0.019 0.000 2.864 296 T HA 0.680 5.029 4.350 -0.002 0.000 0.299 296 T C 0.307 174.958 174.700 -0.082 0.000 1.166 296 T CA -0.138 61.934 62.100 -0.047 0.000 1.007 296 T CB 1.618 70.466 68.868 -0.034 0.000 1.219 296 T HN 0.010 nan 8.240 nan 0.000 0.506 297 A N 1.882 124.626 122.820 -0.127 0.000 2.267 297 A HA 0.380 4.699 4.320 -0.002 0.000 0.213 297 A C 0.761 178.308 177.584 -0.062 0.000 1.192 297 A CA 0.187 52.162 52.037 -0.102 0.000 0.851 297 A CB -0.125 18.794 19.000 -0.135 0.000 0.881 297 A HN 0.681 nan 8.150 nan 0.000 0.494 298 K N 0.852 121.198 120.400 -0.089 0.000 2.237 298 K HA 0.339 4.657 4.320 -0.002 0.000 0.270 298 K C -0.325 176.288 176.600 0.022 0.000 1.015 298 K CA -0.325 55.961 56.287 -0.002 0.000 0.949 298 K CB 0.798 33.286 32.500 -0.020 0.000 0.976 298 K HN 0.250 nan 8.250 nan 0.000 0.472 299 R N 2.674 123.201 120.500 0.046 0.000 2.308 299 R HA 0.179 4.517 4.340 -0.002 0.000 0.305 299 R C -2.390 173.984 176.300 0.124 0.000 1.053 299 R CA -1.986 54.154 56.100 0.068 0.000 0.957 299 R CB 0.537 30.872 30.300 0.059 0.000 1.022 299 R HN 0.336 nan 8.270 nan 0.000 0.461 300 P HA -0.094 nan 4.420 nan 0.000 0.264 300 P C -1.082 176.349 177.300 0.219 0.000 1.193 300 P CA 0.495 63.694 63.100 0.163 0.000 0.763 300 P CB 0.251 32.034 31.700 0.139 0.000 0.810 301 F N 4.904 124.974 119.950 0.199 0.000 2.403 301 F HA 0.366 4.891 4.527 -0.002 0.000 0.355 301 F C -0.716 175.340 175.800 0.426 0.000 1.119 301 F CA -0.741 57.415 58.000 0.260 0.000 1.007 301 F CB 0.985 40.176 39.000 0.319 0.000 1.194 301 F HN -0.027 nan 8.300 nan 0.000 0.443 302 V N 6.006 125.903 119.914 -0.028 0.000 2.481 302 V HA 0.404 4.523 4.120 -0.002 0.000 0.286 302 V C -0.523 175.546 176.094 -0.042 0.000 1.042 302 V CA -0.804 61.552 62.300 0.094 0.000 0.928 302 V CB 1.625 33.480 31.823 0.053 0.000 0.986 302 V HN 0.583 nan 8.190 nan 0.000 0.462 303 K N 4.891 125.343 120.400 0.087 0.000 2.450 303 K HA 0.606 4.925 4.320 -0.002 0.000 0.257 303 K C -1.207 175.325 176.600 -0.113 0.000 0.953 303 K CA -0.483 55.766 56.287 -0.062 0.000 0.844 303 K CB 2.288 34.707 32.500 -0.135 0.000 1.103 303 K HN 0.546 nan 8.250 nan 0.000 0.429 304 L N 3.228 124.298 121.223 -0.256 0.000 2.305 304 L HA 0.389 4.727 4.340 -0.002 0.000 0.284 304 L C -0.808 175.893 176.870 -0.283 0.000 1.013 304 L CA -0.685 53.940 54.840 -0.358 0.000 0.819 304 L CB 1.100 42.767 42.059 -0.653 0.000 1.227 304 L HN 0.574 nan 8.230 nan 0.000 0.417 305 N N 4.110 122.691 118.700 -0.199 0.000 2.414 305 N HA 0.093 4.831 4.740 -0.002 0.000 0.256 305 N C 0.562 175.969 175.510 -0.172 0.000 1.029 305 N CA -0.138 52.827 53.050 -0.142 0.000 0.948 305 N CB 1.908 40.353 38.487 -0.070 0.000 1.102 305 N HN 0.560 nan 8.380 nan 0.000 0.496 306 V N 4.020 123.822 119.914 -0.188 0.000 2.667 306 V HA -0.119 4.000 4.120 -0.002 0.000 0.252 306 V C 1.882 177.965 176.094 -0.018 0.000 1.065 306 V CA 1.514 63.708 62.300 -0.177 0.000 1.083 306 V CB -0.278 31.460 31.823 -0.142 0.000 0.692 306 V HN 0.681 nan 8.190 nan 0.000 0.468 307 E N 0.267 120.459 120.200 -0.014 0.000 2.112 307 E HA -0.127 4.222 4.350 -0.002 0.000 0.190 307 E C 2.169 178.777 176.600 0.013 0.000 0.979 307 E CA 1.685 58.092 56.400 0.012 0.000 0.814 307 E CB -0.125 29.579 29.700 0.007 0.000 0.762 307 E HN 0.764 nan 8.360 nan 0.000 0.460 308 T N -2.156 112.398 114.554 0.000 0.000 3.044 308 T HA 0.020 4.369 4.350 -0.002 0.000 0.250 308 T C 0.210 174.916 174.700 0.010 0.000 1.081 308 T CA -0.039 62.065 62.100 0.007 0.000 1.040 308 T CB 0.195 69.066 68.868 0.004 0.000 0.962 308 T HN -0.138 nan 8.240 nan 0.000 0.506 309 D N 2.490 122.892 120.400 0.003 0.000 2.705 309 D HA -0.110 4.529 4.640 -0.002 0.000 0.240 309 D C -0.211 176.082 176.300 -0.011 0.000 1.137 309 D CA 1.427 55.439 54.000 0.020 0.000 0.677 309 D CB -1.622 39.217 40.800 0.065 0.000 1.049 309 D HN 0.795 nan 8.370 nan 0.000 0.427 310 T N -2.812 111.716 114.554 -0.042 0.000 2.900 310 T HA 0.842 5.191 4.350 -0.002 0.000 0.295 310 T C -0.319 174.339 174.700 -0.070 0.000 1.044 310 T CA -0.423 61.661 62.100 -0.027 0.000 0.995 310 T CB 2.801 71.672 68.868 0.007 0.000 1.072 310 T HN 0.332 nan 8.240 nan 0.000 0.473 311 A N 1.340 124.130 122.820 -0.049 0.000 2.454 311 A HA 0.878 5.196 4.320 -0.002 0.000 0.302 311 A C -0.830 176.786 177.584 0.054 0.000 1.079 311 A CA -0.840 51.154 52.037 -0.071 0.000 0.731 311 A CB 1.821 20.691 19.000 -0.218 0.000 1.299 311 A HN 1.006 nan 8.150 nan 0.000 0.413 312 E N 0.947 121.232 120.200 0.142 0.000 2.314 312 E HA 0.652 5.001 4.350 -0.002 0.000 0.272 312 E C -1.797 174.989 176.600 0.310 0.000 0.884 312 E CA -0.489 56.034 56.400 0.204 0.000 0.753 312 E CB 1.630 31.505 29.700 0.291 0.000 1.213 312 E HN 0.594 nan 8.360 nan 0.000 0.432 313 I N 3.514 124.155 120.570 0.117 0.000 2.509 313 I HA 0.570 4.738 4.170 -0.002 0.000 0.293 313 I C -0.302 175.676 176.117 -0.232 0.000 1.020 313 I CA -0.929 60.443 61.300 0.121 0.000 1.088 313 I CB 1.553 39.627 38.000 0.123 0.000 1.267 313 I HN 0.324 nan 8.210 nan 0.000 0.430 314 R N 5.237 125.522 120.500 -0.359 0.000 2.739 314 R HA 0.581 4.919 4.340 -0.002 0.000 0.271 314 R C -1.175 175.028 176.300 -0.161 0.000 1.010 314 R CA -1.043 54.685 56.100 -0.619 0.000 0.897 314 R CB 1.960 31.358 30.300 -1.505 0.000 1.236 314 R HN 0.519 nan 8.270 nan 0.000 0.466 315 L N 2.364 123.531 121.223 -0.092 0.000 2.426 315 L HA 0.311 4.649 4.340 -0.002 0.000 0.271 315 L C 0.887 177.827 176.870 0.117 0.000 1.169 315 L CA -0.068 54.800 54.840 0.047 0.000 0.836 315 L CB 0.251 42.309 42.059 -0.002 0.000 1.112 315 L HN 0.356 nan 8.230 nan 0.000 0.465 316 M N 2.053 121.745 119.600 0.153 0.000 2.238 316 M HA -0.046 4.432 4.480 -0.002 0.000 0.350 316 M C 0.926 177.242 176.300 0.026 0.000 1.321 316 M CA 0.081 55.421 55.300 0.067 0.000 1.097 316 M CB 0.682 33.274 32.600 -0.014 0.000 1.713 316 M HN 0.752 nan 8.290 nan 0.000 0.455 317 c N 2.367 120.968 118.600 0.002 0.000 2.594 317 c HA 0.021 4.589 4.570 -0.002 0.000 0.265 317 c C 1.580 175.665 174.090 -0.009 0.000 1.351 317 c CA 0.267 56.602 56.329 0.010 0.000 1.744 317 c CB -0.528 41.987 42.510 0.008 0.000 1.890 317 c HN 0.891 nan 8.230 nan 0.000 0.551 318 T N 1.269 115.773 114.554 -0.083 0.000 2.933 318 T HA -0.039 4.310 4.350 -0.002 0.000 0.306 318 T C 1.258 175.857 174.700 -0.169 0.000 1.045 318 T CA 0.783 62.792 62.100 -0.151 0.000 1.143 318 T CB 0.462 69.175 68.868 -0.259 0.000 1.003 318 T HN 0.781 nan 8.240 nan 0.000 0.540 319 E N 2.185 122.239 120.200 -0.244 0.000 2.338 319 E HA -0.042 4.307 4.350 -0.002 0.000 0.197 319 E C 0.435 176.487 176.600 -0.914 0.000 1.007 319 E CA 0.550 56.672 56.400 -0.465 0.000 0.849 319 E CB -0.174 29.359 29.700 -0.278 0.000 0.774 319 E HN 0.504 nan 8.360 nan 0.000 0.506 320 T N 2.549 116.726 114.554 -0.628 0.000 3.455 320 T HA 0.065 4.414 4.350 -0.002 0.000 0.286 320 T C -0.904 173.451 174.700 -0.575 0.000 1.157 320 T CA -0.383 61.328 62.100 -0.648 0.000 1.090 320 T CB -0.601 67.887 68.868 -0.633 0.000 1.112 320 T HN 0.076 nan 8.240 nan 0.000 0.779 321 Y N 1.941 122.115 120.300 -0.210 0.000 2.632 321 Y HA 0.097 4.646 4.550 -0.003 0.000 0.329 321 Y C 1.243 177.033 175.900 -0.184 0.000 1.174 321 Y CA -1.254 56.744 58.100 -0.169 0.000 1.469 321 Y CB -0.041 38.352 38.460 -0.113 0.000 1.242 321 Y HN 0.495 nan 8.280 nan 0.000 0.540 322 L N 1.443 122.638 121.223 -0.047 0.000 2.567 322 L HA 0.088 4.427 4.340 -0.002 0.000 0.225 322 L C 0.595 177.461 176.870 -0.007 0.000 1.119 322 L CA 0.232 55.028 54.840 -0.073 0.000 0.871 322 L CB -0.014 41.985 42.059 -0.100 0.000 1.036 322 L HN 0.546 nan 8.230 nan 0.000 0.459 323 D N -0.423 119.986 120.400 0.015 0.000 2.388 323 D HA 0.296 4.934 4.640 -0.002 0.000 0.254 323 D C -0.435 175.866 176.300 0.001 0.000 1.111 323 D CA 0.068 54.071 54.000 0.004 0.000 0.993 323 D CB 1.353 42.148 40.800 -0.009 0.000 1.118 323 D HN -0.207 nan 8.370 nan 0.000 0.502 324 T N 2.337 116.881 114.554 -0.017 0.000 2.879 324 T HA 0.441 4.790 4.350 -0.002 0.000 0.290 324 T C -2.454 172.217 174.700 -0.049 0.000 0.993 324 T CA -1.155 60.927 62.100 -0.030 0.000 0.975 324 T CB 2.030 70.873 68.868 -0.043 0.000 0.981 324 T HN 0.276 nan 8.240 nan 0.000 0.439 325 P HA 0.379 nan 4.420 nan 0.000 0.273 325 P C -0.774 176.510 177.300 -0.027 0.000 1.250 325 P CA -0.538 62.538 63.100 -0.040 0.000 0.793 325 P CB 0.916 32.588 31.700 -0.046 0.000 1.011 326 R N -0.559 119.937 120.500 -0.007 0.000 2.692 326 R HA 0.619 4.957 4.340 -0.002 0.000 0.269 326 R C -2.990 173.331 176.300 0.035 0.000 1.030 326 R CA -2.007 54.103 56.100 0.017 0.000 0.882 326 R CB 1.019 31.371 30.300 0.087 0.000 1.250 326 R HN 0.214 nan 8.270 nan 0.000 0.465 327 P HA 0.123 nan 4.420 nan 0.000 0.279 327 P C -0.916 176.479 177.300 0.159 0.000 1.282 327 P CA -0.317 62.822 63.100 0.065 0.000 0.788 327 P CB 0.462 32.167 31.700 0.007 0.000 1.139 328 D N 0.220 120.687 120.400 0.111 0.000 2.423 328 D HA 0.047 4.685 4.640 -0.002 0.000 0.238 328 D C -0.012 176.357 176.300 0.114 0.000 1.142 328 D CA 0.574 54.622 54.000 0.080 0.000 0.884 328 D CB -0.123 40.702 40.800 0.041 0.000 1.199 328 D HN 0.246 nan 8.370 nan 0.000 0.438 329 D N 0.263 120.628 120.400 -0.060 0.000 2.493 329 D HA 0.270 4.909 4.640 -0.002 0.000 0.240 329 D C 1.560 177.766 176.300 -0.156 0.000 1.142 329 D CA 0.782 54.597 54.000 -0.308 0.000 0.872 329 D CB 0.614 41.226 40.800 -0.314 0.000 1.173 329 D HN 0.609 nan 8.370 nan 0.000 0.467 330 G N 1.785 110.473 108.800 -0.187 0.000 2.159 330 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.256 330 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.256 330 G C 1.050 176.027 174.900 0.130 0.000 0.977 330 G CA 0.780 45.887 45.100 0.012 0.000 0.652 330 G HN 0.588 nan 8.290 nan 0.000 0.531 331 S N -0.771 115.058 115.700 0.214 0.000 2.528 331 S HA 0.369 4.838 4.470 -0.002 0.000 0.219 331 S C 1.027 175.675 174.600 0.079 0.000 0.985 331 S CA 0.235 58.506 58.200 0.119 0.000 0.914 331 S CB 0.128 63.384 63.200 0.093 0.000 0.776 331 S HN 0.518 nan 8.310 nan 0.000 0.526 332 I N 3.184 123.817 120.570 0.106 0.000 2.278 332 I HA 0.151 4.320 4.170 -0.002 0.000 0.296 332 I C 0.406 176.536 176.117 0.021 0.000 1.121 332 I CA -0.226 61.057 61.300 -0.029 0.000 1.267 332 I CB 0.370 38.232 38.000 -0.231 0.000 1.447 332 I HN 0.050 nan 8.210 nan 0.000 0.509 333 T N 4.453 119.009 114.554 0.003 0.000 2.813 333 T HA 0.472 4.821 4.350 -0.002 0.000 0.297 333 T C 0.544 175.237 174.700 -0.012 0.000 1.036 333 T CA 0.884 62.985 62.100 0.001 0.000 1.044 333 T CB 1.090 69.957 68.868 -0.003 0.000 0.993 333 T HN 0.997 nan 8.240 nan 0.000 0.535 334 G N 2.380 111.174 108.800 -0.009 0.000 2.660 334 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.247 334 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.247 334 G C -2.673 172.218 174.900 -0.015 0.000 1.328 334 G CA -0.646 44.445 45.100 -0.016 0.000 0.884 334 G HN 0.742 nan 8.290 nan 0.000 0.531 335 P HA 0.255 nan 4.420 nan 0.000 0.271 335 P C 1.444 178.732 177.300 -0.021 0.000 1.233 335 P CA 0.193 63.281 63.100 -0.020 0.000 0.789 335 P CB 0.514 32.198 31.700 -0.026 0.000 0.951 336 c N 0.553 119.143 118.600 -0.016 0.000 2.391 336 c HA -0.155 4.413 4.570 -0.002 0.000 0.276 336 c C 2.328 176.399 174.090 -0.032 0.000 1.191 336 c CA 1.599 57.920 56.329 -0.013 0.000 1.808 336 c CB -1.470 41.035 42.510 -0.007 0.000 2.095 336 c HN 0.722 nan 8.230 nan 0.000 0.478 337 E N 0.854 121.023 120.200 -0.053 0.000 2.489 337 E HA 0.017 4.366 4.350 -0.002 0.000 0.193 337 E C 0.314 176.873 176.600 -0.069 0.000 1.057 337 E CA 0.253 56.611 56.400 -0.071 0.000 0.866 337 E CB -0.272 29.373 29.700 -0.092 0.000 0.916 337 E HN 0.484 nan 8.360 nan 0.000 0.500 338 S N 2.671 118.334 115.700 -0.062 0.000 2.544 338 S HA 0.048 4.516 4.470 -0.002 0.000 0.290 338 S C 0.908 175.456 174.600 -0.087 0.000 1.276 338 S CA -0.400 57.759 58.200 -0.069 0.000 1.075 338 S CB 0.639 63.803 63.200 -0.061 0.000 0.849 338 S HN 0.264 nan 8.310 nan 0.000 0.494 339 N N 2.377 121.027 118.700 -0.083 0.000 2.106 339 N HA 0.028 4.766 4.740 -0.002 0.000 0.188 339 N C 1.287 176.722 175.510 -0.125 0.000 1.029 339 N CA 1.173 54.174 53.050 -0.081 0.000 0.848 339 N CB -0.758 37.705 38.487 -0.040 0.000 1.007 339 N HN 0.900 nan 8.380 nan 0.000 0.423 340 G N 0.669 109.401 108.800 -0.114 0.000 2.681 340 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 340 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 340 G C -0.902 173.930 174.900 -0.113 0.000 1.353 340 G CA -0.023 44.993 45.100 -0.140 0.000 0.872 340 G HN 0.382 nan 8.290 nan 0.000 0.557 341 D N 0.465 120.789 120.400 -0.126 0.000 2.253 341 D HA 0.535 5.174 4.640 -0.002 0.000 0.249 341 D C 0.820 177.062 176.300 -0.096 0.000 1.049 341 D CA 0.096 54.042 54.000 -0.089 0.000 0.929 341 D CB 0.512 41.268 40.800 -0.072 0.000 1.176 341 D HN 0.784 nan 8.370 nan 0.000 0.437 342 K N 1.111 121.470 120.400 -0.069 0.000 3.096 342 K HA -0.156 4.163 4.320 -0.002 0.000 0.266 342 K C 0.950 177.503 176.600 -0.079 0.000 1.043 342 K CA 0.527 56.775 56.287 -0.065 0.000 0.758 342 K CB -1.572 30.896 32.500 -0.054 0.000 1.260 342 K HN 0.553 nan 8.250 nan 0.000 0.481 343 G N 0.379 109.131 108.800 -0.080 0.000 2.494 343 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.216 343 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.216 343 G C 0.665 175.494 174.900 -0.117 0.000 1.140 343 G CA -0.025 45.022 45.100 -0.088 0.000 0.801 343 G HN 0.208 nan 8.290 nan 0.000 0.536 344 R N 0.336 120.767 120.500 -0.115 0.000 2.490 344 R HA 0.502 4.840 4.340 -0.002 0.000 0.280 344 R C 0.718 176.948 176.300 -0.116 0.000 1.077 344 R CA 1.167 57.182 56.100 -0.142 0.000 1.065 344 R CB 0.283 30.514 30.300 -0.115 0.000 1.003 344 R HN 0.528 nan 8.270 nan 0.000 0.470 345 G N 0.253 108.978 108.800 -0.125 0.000 2.712 345 G HA2 0.305 4.264 3.960 -0.002 0.000 0.683 345 G HA3 0.305 4.264 3.960 -0.002 0.000 0.683 345 G C -0.339 174.511 174.900 -0.084 0.000 1.320 345 G CA -0.638 44.409 45.100 -0.088 0.000 0.847 345 G HN 1.057 nan 8.290 nan 0.000 0.553 346 G N -1.422 107.347 108.800 -0.053 0.000 2.342 346 G HA2 0.710 4.669 3.960 -0.002 0.000 0.297 346 G HA3 0.710 4.669 3.960 -0.002 0.000 0.297 346 G C -1.500 173.395 174.900 -0.008 0.000 1.313 346 G CA 0.181 45.257 45.100 -0.040 0.000 0.830 346 G HN 1.813 nan 8.290 nan 0.000 0.506 347 I N -0.397 120.161 120.570 -0.019 0.000 2.908 347 I HA 0.494 4.663 4.170 -0.002 0.000 0.300 347 I C -0.697 175.324 176.117 -0.161 0.000 1.385 347 I CA -0.960 60.330 61.300 -0.017 0.000 1.004 347 I CB 2.318 40.330 38.000 0.019 0.000 1.309 347 I HN 0.628 nan 8.210 nan 0.000 0.449 348 K N 4.045 124.147 120.400 -0.496 0.000 2.249 348 K HA 0.614 4.933 4.320 -0.002 0.000 0.280 348 K C -0.482 176.029 176.600 -0.148 0.000 1.033 348 K CA -0.169 55.844 56.287 -0.457 0.000 0.946 348 K CB 1.238 33.186 32.500 -0.921 0.000 1.005 348 K HN 0.752 nan 8.250 nan 0.000 0.469 349 G N 1.653 110.448 108.800 -0.009 0.000 2.524 349 G HA2 0.510 4.469 3.960 -0.002 0.000 0.310 349 G HA3 0.510 4.469 3.960 -0.002 0.000 0.310 349 G C -0.558 174.443 174.900 0.169 0.000 1.279 349 G CA -1.018 44.137 45.100 0.091 0.000 0.974 349 G HN 0.737 nan 8.290 nan 0.000 0.484 350 G N -0.800 108.109 108.800 0.182 0.000 2.491 350 G HA2 0.489 4.448 3.960 -0.002 0.000 0.242 350 G HA3 0.489 4.448 3.960 -0.002 0.000 0.242 350 G C -1.145 173.933 174.900 0.296 0.000 1.266 350 G CA -0.021 45.198 45.100 0.197 0.000 0.844 350 G HN 0.864 nan 8.290 nan 0.000 0.571 351 F N 2.015 121.978 119.950 0.020 0.000 2.639 351 F HA 0.549 5.075 4.527 -0.002 0.000 0.326 351 F C -1.399 174.306 175.800 -0.159 0.000 1.150 351 F CA -1.102 56.816 58.000 -0.138 0.000 1.057 351 F CB 1.404 40.340 39.000 -0.107 0.000 1.300 351 F HN 0.613 nan 8.300 nan 0.000 0.486 352 V N 5.509 125.019 119.914 -0.672 0.000 3.048 352 V HA 0.538 4.657 4.120 -0.002 0.000 0.303 352 V C -1.574 174.147 176.094 -0.623 0.000 1.214 352 V CA -0.517 61.413 62.300 -0.617 0.000 0.984 352 V CB 2.425 34.149 31.823 -0.164 0.000 1.054 352 V HN 0.885 nan 8.190 nan 0.000 0.430 353 H N 3.131 122.016 119.070 -0.309 0.000 2.479 353 H HA 0.599 5.153 4.556 -0.002 0.000 0.335 353 H C -0.362 175.004 175.328 0.063 0.000 1.142 353 H CA -0.274 55.705 56.048 -0.115 0.000 1.234 353 H CB 1.392 31.090 29.762 -0.107 0.000 1.503 353 H HN 0.622 nan 8.280 nan 0.000 0.510 354 Q N 2.871 122.853 119.800 0.304 0.000 2.456 354 Q HA 0.290 4.629 4.340 -0.002 0.000 0.252 354 Q C -0.933 175.210 176.000 0.238 0.000 1.042 354 Q CA -0.853 55.126 55.803 0.293 0.000 0.766 354 Q CB 0.438 29.478 28.738 0.502 0.000 1.196 354 Q HN 0.617 nan 8.270 nan 0.000 0.504 355 R N 3.417 124.014 120.500 0.163 0.000 2.234 355 R HA 0.432 4.771 4.340 -0.002 0.000 0.324 355 R C -0.273 176.091 176.300 0.106 0.000 1.054 355 R CA 0.301 56.471 56.100 0.117 0.000 0.912 355 R CB 0.972 31.312 30.300 0.067 0.000 1.030 355 R HN 0.500 nan 8.270 nan 0.000 0.455 356 M N 0.697 120.361 119.600 0.107 0.000 2.761 356 M HA 0.365 4.843 4.480 -0.002 0.000 0.305 356 M C 1.050 177.382 176.300 0.055 0.000 1.235 356 M CA -0.682 54.668 55.300 0.083 0.000 0.850 356 M CB 1.847 34.508 32.600 0.102 0.000 1.744 356 M HN 0.693 nan 8.290 nan 0.000 0.480 357 A N 0.217 123.059 122.820 0.037 0.000 1.908 357 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 357 A C 1.509 179.106 177.584 0.022 0.000 1.181 357 A CA 2.340 54.390 52.037 0.022 0.000 0.627 357 A CB -0.628 18.381 19.000 0.014 0.000 0.818 357 A HN 0.832 nan 8.150 nan 0.000 0.445 358 S N -2.654 113.062 115.700 0.027 0.000 2.937 358 S HA 0.496 4.964 4.470 -0.002 0.000 0.252 358 S C -0.171 174.452 174.600 0.037 0.000 1.022 358 S CA -0.215 57.999 58.200 0.024 0.000 1.079 358 S CB 0.089 63.297 63.200 0.013 0.000 1.035 358 S HN 0.506 nan 8.310 nan 0.000 0.594 359 K N 0.960 121.396 120.400 0.061 0.000 2.546 359 K HA 0.666 4.984 4.320 -0.002 0.000 0.264 359 K C -2.094 174.594 176.600 0.147 0.000 0.937 359 K CA -0.723 55.623 56.287 0.098 0.000 0.833 359 K CB 1.523 34.068 32.500 0.075 0.000 1.378 359 K HN 0.237 nan 8.250 nan 0.000 0.432 360 I N 2.154 122.833 120.570 0.183 0.000 2.498 360 I HA 0.419 4.588 4.170 -0.002 0.000 0.290 360 I C 0.002 176.241 176.117 0.203 0.000 1.032 360 I CA -1.083 60.327 61.300 0.184 0.000 1.073 360 I CB 2.208 40.289 38.000 0.134 0.000 1.251 360 I HN 0.727 nan 8.210 nan 0.000 0.426 361 G N 5.191 114.090 108.800 0.164 0.000 2.379 361 G HA2 0.662 4.620 3.960 -0.002 0.000 0.327 361 G HA3 0.662 4.620 3.960 -0.002 0.000 0.327 361 G C -0.642 174.155 174.900 -0.171 0.000 1.145 361 G CA -0.612 44.342 45.100 -0.243 0.000 0.905 361 G HN 0.551 nan 8.290 nan 0.000 0.466 362 R N 1.296 121.581 120.500 -0.358 0.000 2.409 362 R HA 0.288 4.627 4.340 -0.002 0.000 0.313 362 R C -1.430 174.583 176.300 -0.479 0.000 0.953 362 R CA -0.537 55.413 56.100 -0.249 0.000 0.849 362 R CB 1.902 32.246 30.300 0.074 0.000 1.171 362 R HN 0.546 nan 8.270 nan 0.000 0.458 363 W N 2.964 123.984 121.300 -0.466 0.000 2.520 363 W HA 0.429 5.088 4.660 -0.002 0.000 0.323 363 W C -0.454 175.846 176.519 -0.365 0.000 1.062 363 W CA -0.249 56.880 57.345 -0.360 0.000 1.215 363 W CB 0.960 30.167 29.460 -0.422 0.000 1.340 363 W HN 0.419 nan 8.180 nan 0.000 0.516 364 Y N 0.786 121.204 120.300 0.196 0.000 2.588 364 Y HA 0.601 5.150 4.550 -0.002 0.000 0.343 364 Y C 0.098 176.077 175.900 0.130 0.000 1.065 364 Y CA -1.490 56.720 58.100 0.184 0.000 1.038 364 Y CB 2.059 40.601 38.460 0.136 0.000 1.297 364 Y HN 0.305 nan 8.280 nan 0.000 0.467 365 S N 1.549 117.415 115.700 0.277 0.000 2.568 365 S HA 0.980 5.448 4.470 -0.002 0.000 0.293 365 S C -1.006 173.695 174.600 0.168 0.000 1.089 365 S CA -1.106 57.199 58.200 0.175 0.000 0.945 365 S CB 2.700 65.938 63.200 0.064 0.000 1.077 365 S HN 0.841 nan 8.310 nan 0.000 0.485 366 R N -0.825 119.771 120.500 0.160 0.000 2.710 366 R HA 0.659 4.998 4.340 -0.002 0.000 0.270 366 R C -0.691 175.671 176.300 0.104 0.000 1.021 366 R CA -0.919 55.248 56.100 0.111 0.000 0.889 366 R CB 0.378 30.720 30.300 0.070 0.000 1.243 366 R HN 0.692 nan 8.270 nan 0.000 0.464 367 T N -1.092 113.505 114.554 0.071 0.000 2.855 367 T HA 0.072 4.420 4.350 -0.002 0.000 0.314 367 T C 1.041 175.784 174.700 0.072 0.000 1.077 367 T CA -0.439 61.696 62.100 0.058 0.000 1.095 367 T CB 0.759 69.640 68.868 0.022 0.000 0.987 367 T HN 0.730 nan 8.240 nan 0.000 0.546 368 M N 0.812 120.452 119.600 0.065 0.000 2.236 368 M HA 0.071 4.550 4.480 -0.002 0.000 0.266 368 M C 1.366 177.696 176.300 0.050 0.000 1.070 368 M CA 0.611 55.955 55.300 0.073 0.000 1.137 368 M CB 0.072 32.710 32.600 0.063 0.000 1.378 368 M HN 0.735 nan 8.290 nan 0.000 0.426 369 S N 0.443 116.162 115.700 0.031 0.000 2.565 369 S HA 0.097 4.566 4.470 -0.002 0.000 0.276 369 S C 0.744 175.350 174.600 0.010 0.000 1.326 369 S CA -0.257 57.953 58.200 0.015 0.000 1.045 369 S CB 0.889 64.090 63.200 0.001 0.000 0.918 369 S HN 0.335 nan 8.310 nan 0.000 0.505 370 K N 1.550 121.955 120.400 0.009 0.000 2.296 370 K HA -0.005 4.314 4.320 -0.002 0.000 0.200 370 K C 1.665 178.260 176.600 -0.008 0.000 1.048 370 K CA 1.408 57.700 56.287 0.008 0.000 0.966 370 K CB 0.025 32.534 32.500 0.015 0.000 0.754 370 K HN 0.834 nan 8.250 nan 0.000 0.466 371 T N -2.700 111.843 114.554 -0.019 0.000 2.955 371 T HA 0.181 4.530 4.350 -0.002 0.000 0.251 371 T C 0.523 175.188 174.700 -0.059 0.000 1.002 371 T CA -0.334 61.745 62.100 -0.035 0.000 0.970 371 T CB 0.419 69.271 68.868 -0.027 0.000 1.091 371 T HN -0.062 nan 8.240 nan 0.000 0.495 372 E N 0.753 120.917 120.200 -0.060 0.000 2.281 372 E HA 0.495 4.844 4.350 -0.002 0.000 0.262 372 E C -0.715 175.809 176.600 -0.127 0.000 0.933 372 E CA -1.022 55.320 56.400 -0.096 0.000 0.809 372 E CB 1.885 31.553 29.700 -0.054 0.000 1.242 372 E HN 0.072 nan 8.360 nan 0.000 0.418 373 R N 1.473 121.828 120.500 -0.243 0.000 4.556 373 R HA 0.213 4.551 4.340 -0.002 0.000 0.197 373 R C -0.526 175.723 176.300 -0.084 0.000 1.791 373 R CA 0.124 56.024 56.100 -0.333 0.000 1.526 373 R CB -0.057 29.620 30.300 -1.039 0.000 1.410 373 R HN 0.144 nan 8.270 nan 0.000 0.826 374 M N 0.548 120.142 119.600 -0.009 0.000 2.326 374 M HA 0.382 4.861 4.480 -0.002 0.000 0.306 374 M C 0.482 176.813 176.300 0.052 0.000 1.054 374 M CA -0.561 54.770 55.300 0.053 0.000 0.922 374 M CB 1.660 34.285 32.600 0.041 0.000 1.632 374 M HN 0.562 nan 8.290 nan 0.000 0.436 375 G N 2.780 111.621 108.800 0.068 0.000 2.855 375 G HA2 0.014 3.973 3.960 -0.002 0.000 0.352 375 G HA3 0.014 3.973 3.960 -0.002 0.000 0.352 375 G C -1.116 173.818 174.900 0.056 0.000 1.415 375 G CA -0.428 44.705 45.100 0.056 0.000 0.871 375 G HN 0.775 nan 8.290 nan 0.000 0.543 376 M N 0.130 119.749 119.600 0.032 0.000 2.323 376 M HA 0.522 5.000 4.480 -0.002 0.000 0.278 376 M C -1.169 175.105 176.300 -0.044 0.000 1.069 376 M CA -0.338 54.971 55.300 0.015 0.000 0.950 376 M CB 1.622 34.226 32.600 0.007 0.000 1.879 376 M HN 0.734 nan 8.290 nan 0.000 0.491 377 E N 3.475 123.660 120.200 -0.025 0.000 2.256 377 E HA 0.608 4.956 4.350 -0.002 0.000 0.267 377 E C -1.390 175.088 176.600 -0.204 0.000 0.892 377 E CA -1.038 55.270 56.400 -0.153 0.000 0.775 377 E CB 2.892 32.553 29.700 -0.065 0.000 1.207 377 E HN 0.654 nan 8.360 nan 0.000 0.420 378 L N 2.573 123.537 121.223 -0.431 0.000 2.343 378 L HA 0.471 4.810 4.340 -0.002 0.000 0.275 378 L C -1.333 175.233 176.870 -0.505 0.000 1.056 378 L CA -0.483 54.163 54.840 -0.323 0.000 0.804 378 L CB 0.544 42.417 42.059 -0.310 0.000 1.203 378 L HN 0.609 nan 8.230 nan 0.000 0.440 379 Y N 1.964 122.225 120.300 -0.064 0.000 2.562 379 Y HA 0.589 5.137 4.550 -0.003 0.000 0.345 379 Y C -0.481 175.356 175.900 -0.104 0.000 1.045 379 Y CA -0.567 57.494 58.100 -0.064 0.000 1.028 379 Y CB 2.314 40.760 38.460 -0.024 0.000 1.297 379 Y HN 0.219 nan 8.280 nan 0.000 0.463 380 V N 2.894 122.722 119.914 -0.143 0.000 3.049 380 V HA 0.784 4.902 4.120 -0.002 0.000 0.309 380 V C -1.653 174.223 176.094 -0.363 0.000 1.148 380 V CA -0.734 61.214 62.300 -0.586 0.000 0.990 380 V CB 2.448 33.338 31.823 -1.556 0.000 1.039 380 V HN 0.846 nan 8.190 nan 0.000 0.430 381 R N 3.288 123.530 120.500 -0.429 0.000 2.584 381 R HA 0.553 4.891 4.340 -0.002 0.000 0.276 381 R C -2.354 173.727 176.300 -0.365 0.000 1.046 381 R CA -0.509 55.445 56.100 -0.243 0.000 0.906 381 R CB 1.907 32.169 30.300 -0.064 0.000 1.215 381 R HN 0.721 nan 8.270 nan 0.000 0.449 382 Y N 3.525 123.774 120.300 -0.085 0.000 2.341 382 Y HA 0.315 4.864 4.550 -0.003 0.000 0.337 382 Y C 0.361 176.249 175.900 -0.019 0.000 1.014 382 Y CA 0.092 58.163 58.100 -0.049 0.000 1.111 382 Y CB 1.272 39.705 38.460 -0.045 0.000 1.194 382 Y HN 0.766 nan 8.280 nan 0.000 0.462 383 D N 0.690 121.168 120.400 0.130 0.000 3.831 383 D HA -0.132 4.507 4.640 -0.002 0.000 0.276 383 D C 0.464 176.779 176.300 0.026 0.000 2.100 383 D CA 1.741 55.786 54.000 0.075 0.000 1.140 383 D CB -0.729 40.116 40.800 0.075 0.000 0.949 383 D HN 1.112 nan 8.370 nan 0.000 1.144 384 G N 0.002 108.805 108.800 0.006 0.000 2.796 384 G HA2 0.110 4.069 3.960 -0.002 0.000 0.571 384 G HA3 0.110 4.069 3.960 -0.002 0.000 0.571 384 G C -1.085 173.778 174.900 -0.062 0.000 1.370 384 G CA 0.448 45.534 45.100 -0.023 0.000 0.856 384 G HN 0.849 nan 8.290 nan 0.000 0.538 385 D N 0.422 120.773 120.400 -0.081 0.000 2.440 385 D HA 0.602 5.241 4.640 -0.002 0.000 0.239 385 D C -1.018 175.172 176.300 -0.183 0.000 1.084 385 D CA -2.266 51.650 54.000 -0.139 0.000 0.843 385 D CB 1.687 42.451 40.800 -0.060 0.000 1.097 385 D HN 0.010 nan 8.370 nan 0.000 0.531 386 P HA -0.095 nan 4.420 nan 0.000 0.218 386 P C 0.929 178.115 177.300 -0.189 0.000 1.146 386 P CA 0.864 63.667 63.100 -0.495 0.000 0.813 386 P CB 0.104 31.037 31.700 -1.278 0.000 0.778 387 W N -0.420 120.724 121.300 -0.261 0.000 2.519 387 W HA 0.045 4.703 4.660 -0.002 0.000 0.266 387 W C 1.740 178.207 176.519 -0.088 0.000 1.253 387 W CA 1.822 59.091 57.345 -0.126 0.000 1.274 387 W CB -1.773 27.655 29.460 -0.052 0.000 1.114 387 W HN 0.152 nan 8.180 nan 0.000 0.596 388 T N -4.693 109.937 114.554 0.126 0.000 2.975 388 T HA 0.090 4.438 4.350 -0.002 0.000 0.261 388 T C -0.155 174.552 174.700 0.012 0.000 0.984 388 T CA -0.203 61.934 62.100 0.062 0.000 0.911 388 T CB 0.081 68.990 68.868 0.068 0.000 1.127 388 T HN -0.333 nan 8.240 nan 0.000 0.514 389 D N 3.096 123.485 120.400 -0.018 0.000 2.336 389 D HA 0.340 4.978 4.640 -0.002 0.000 0.249 389 D C 1.170 177.440 176.300 -0.049 0.000 1.213 389 D CA -0.018 53.959 54.000 -0.038 0.000 0.870 389 D CB 1.485 42.249 40.800 -0.059 0.000 1.076 389 D HN 0.364 nan 8.370 nan 0.000 0.483 390 S N 0.957 116.635 115.700 -0.036 0.000 2.522 390 S HA -0.065 4.404 4.470 -0.002 0.000 0.227 390 S C 0.627 175.185 174.600 -0.069 0.000 0.986 390 S CA -0.284 57.890 58.200 -0.042 0.000 0.929 390 S CB 0.075 63.263 63.200 -0.021 0.000 0.769 390 S HN 0.357 nan 8.310 nan 0.000 0.529 391 D N 2.893 123.255 120.400 -0.064 0.000 2.478 391 D HA 0.285 4.923 4.640 -0.002 0.000 0.234 391 D C 0.474 176.713 176.300 -0.101 0.000 1.154 391 D CA 0.603 54.563 54.000 -0.067 0.000 0.874 391 D CB 0.562 41.334 40.800 -0.048 0.000 1.198 391 D HN 0.441 nan 8.370 nan 0.000 0.455 392 A N 2.209 124.972 122.820 -0.096 0.000 2.483 392 A HA 0.135 4.454 4.320 -0.002 0.000 0.238 392 A C 0.072 177.605 177.584 -0.085 0.000 1.070 392 A CA -0.348 51.619 52.037 -0.117 0.000 0.770 392 A CB 0.216 19.172 19.000 -0.074 0.000 1.008 392 A HN 0.387 nan 8.150 nan 0.000 0.497 393 L N 1.264 122.415 121.223 -0.119 0.000 2.417 393 L HA 0.435 4.773 4.340 -0.002 0.000 0.268 393 L C 0.967 177.934 176.870 0.162 0.000 1.158 393 L CA 0.437 55.260 54.840 -0.029 0.000 0.819 393 L CB 0.757 42.738 42.059 -0.130 0.000 1.112 393 L HN 0.775 nan 8.230 nan 0.000 0.458 394 A N 2.871 125.770 122.820 0.131 0.000 2.309 394 A HA 0.192 4.511 4.320 -0.002 0.000 0.290 394 A C -0.003 177.657 177.584 0.126 0.000 1.206 394 A CA -0.388 51.727 52.037 0.130 0.000 0.850 394 A CB -0.354 18.673 19.000 0.045 0.000 1.118 394 A HN 0.735 nan 8.150 nan 0.000 0.523 395 H N 2.611 121.658 119.070 -0.038 0.000 2.929 395 H HA 0.164 4.719 4.556 -0.002 0.000 0.317 395 H C -0.332 174.849 175.328 -0.245 0.000 1.031 395 H CA 0.951 56.745 56.048 -0.424 0.000 1.466 395 H CB 0.682 30.258 29.762 -0.309 0.000 1.482 395 H HN 0.497 nan 8.280 nan 0.000 0.561 396 S N 3.420 118.807 115.700 -0.523 0.000 2.751 396 S HA 0.373 4.841 4.470 -0.002 0.000 0.247 396 S C 0.164 174.629 174.600 -0.224 0.000 1.103 396 S CA -0.055 58.036 58.200 -0.183 0.000 1.090 396 S CB 0.736 63.966 63.200 0.051 0.000 0.928 396 S HN 1.076 nan 8.310 nan 0.000 0.502 397 G N 0.538 109.085 108.800 -0.422 0.000 2.525 397 G HA2 0.035 3.993 3.960 -0.002 0.000 0.685 397 G HA3 0.035 3.993 3.960 -0.002 0.000 0.685 397 G C -1.177 173.559 174.900 -0.273 0.000 1.285 397 G CA -1.114 43.872 45.100 -0.190 0.000 0.849 397 G HN 0.269 nan 8.290 nan 0.000 0.653 398 V N 3.584 123.461 119.914 -0.062 0.000 2.368 398 V HA 0.352 4.470 4.120 -0.002 0.000 0.266 398 V C 1.481 177.513 176.094 -0.104 0.000 1.045 398 V CA 0.090 62.361 62.300 -0.049 0.000 0.899 398 V CB 1.114 32.968 31.823 0.051 0.000 1.006 398 V HN 0.776 nan 8.190 nan 0.000 0.470 399 M N 4.054 123.506 119.600 -0.247 0.000 2.394 399 M HA 0.160 4.639 4.480 -0.002 0.000 0.266 399 M C -0.004 176.222 176.300 -0.123 0.000 1.098 399 M CA 1.102 56.134 55.300 -0.446 0.000 1.149 399 M CB 0.508 32.560 32.600 -0.914 0.000 1.369 399 M HN 0.428 nan 8.290 nan 0.000 0.450 400 V N 0.724 120.600 119.914 -0.063 0.000 2.623 400 V HA 0.250 4.369 4.120 -0.002 0.000 0.304 400 V C -0.079 176.023 176.094 0.014 0.000 1.054 400 V CA -1.067 61.239 62.300 0.008 0.000 0.882 400 V CB 1.901 33.745 31.823 0.035 0.000 1.002 400 V HN 0.363 nan 8.190 nan 0.000 0.424 401 S N 4.314 120.024 115.700 0.017 0.000 2.608 401 S HA 0.283 4.752 4.470 -0.002 0.000 0.261 401 S C 1.069 175.688 174.600 0.031 0.000 1.314 401 S CA -0.263 57.950 58.200 0.022 0.000 0.992 401 S CB 0.722 63.928 63.200 0.010 0.000 0.935 401 S HN 0.723 nan 8.310 nan 0.000 0.564 402 M N 0.480 120.099 119.600 0.032 0.000 2.346 402 M HA 0.008 4.487 4.480 -0.002 0.000 0.263 402 M C 1.666 177.986 176.300 0.034 0.000 1.064 402 M CA 1.643 56.964 55.300 0.034 0.000 1.083 402 M CB -0.847 31.771 32.600 0.029 0.000 1.399 402 M HN 0.776 nan 8.290 nan 0.000 0.435 403 K N 0.191 120.608 120.400 0.029 0.000 2.217 403 K HA 0.047 4.365 4.320 -0.002 0.000 0.202 403 K C 0.079 176.701 176.600 0.037 0.000 1.051 403 K CA 0.720 57.023 56.287 0.027 0.000 0.952 403 K CB 0.232 32.742 32.500 0.015 0.000 0.736 403 K HN 0.289 nan 8.250 nan 0.000 0.453 404 E N 0.802 121.028 120.200 0.043 0.000 2.214 404 E HA 0.224 4.572 4.350 -0.002 0.000 0.274 404 E C -2.551 174.103 176.600 0.090 0.000 0.977 404 E CA -2.568 53.865 56.400 0.055 0.000 0.827 404 E CB 1.167 30.892 29.700 0.043 0.000 1.130 404 E HN 0.030 nan 8.360 nan 0.000 0.394 405 P HA 0.072 nan 4.420 nan 0.000 0.268 405 P C -0.331 177.122 177.300 0.255 0.000 1.204 405 P CA -0.147 63.087 63.100 0.224 0.000 0.768 405 P CB 0.596 32.383 31.700 0.146 0.000 0.842 406 G N 2.386 111.389 108.800 0.338 0.000 3.003 406 G HA2 0.391 4.350 3.960 -0.002 0.000 0.293 406 G HA3 0.391 4.350 3.960 -0.002 0.000 0.293 406 G C -0.878 174.213 174.900 0.317 0.000 1.553 406 G CA -0.430 44.830 45.100 0.266 0.000 1.078 406 G HN 0.378 nan 8.290 nan 0.000 0.550 407 W N 0.831 122.193 121.300 0.104 0.000 2.398 407 W HA 0.521 5.179 4.660 -0.003 0.000 0.645 407 W C 0.235 176.954 176.519 0.333 0.000 1.805 407 W CA -0.644 56.805 57.345 0.172 0.000 0.942 407 W CB -0.447 29.055 29.460 0.070 0.000 3.378 407 W HN 0.297 nan 8.180 nan 0.000 0.713 408 Y N 1.767 122.313 120.300 0.409 0.000 2.578 408 Y HA 0.260 4.808 4.550 -0.003 0.000 0.339 408 Y C 0.778 176.874 175.900 0.327 0.000 1.231 408 Y CA -0.849 57.452 58.100 0.334 0.000 1.461 408 Y CB -0.315 38.370 38.460 0.376 0.000 1.323 408 Y HN 0.014 nan 8.280 nan 0.000 0.590 409 S N 3.079 119.005 115.700 0.376 0.000 2.599 409 S HA 0.926 5.394 4.470 -0.002 0.000 0.287 409 S C -1.184 173.580 174.600 0.273 0.000 1.105 409 S CA -0.837 57.492 58.200 0.214 0.000 0.899 409 S CB 2.262 65.525 63.200 0.106 0.000 1.100 409 S HN 0.482 nan 8.310 nan 0.000 0.482 410 F N -1.764 118.348 119.950 0.270 0.000 2.686 410 F HA 0.924 5.449 4.527 -0.003 0.000 0.311 410 F C -0.155 175.828 175.800 0.305 0.000 1.128 410 F CA -0.955 57.206 58.000 0.269 0.000 0.946 410 F CB 0.876 40.056 39.000 0.300 0.000 1.336 410 F HN 0.898 nan 8.300 nan 0.000 0.457 411 G N 0.328 109.384 108.800 0.426 0.000 2.454 411 G HA2 0.777 4.736 3.960 -0.002 0.000 0.329 411 G HA3 0.777 4.736 3.960 -0.002 0.000 0.329 411 G C -1.878 173.334 174.900 0.520 0.000 1.177 411 G CA -0.926 44.345 45.100 0.286 0.000 0.951 411 G HN 1.160 nan 8.290 nan 0.000 0.485 412 F N -1.864 118.223 119.950 0.228 0.000 2.741 412 F HA 0.726 5.251 4.527 -0.003 0.000 0.311 412 F C -1.080 174.810 175.800 0.151 0.000 1.149 412 F CA -1.422 56.721 58.000 0.238 0.000 0.930 412 F CB 1.291 40.498 39.000 0.345 0.000 1.312 412 F HN 0.457 nan 8.300 nan 0.000 0.450 413 E N 1.923 122.281 120.200 0.263 0.000 2.248 413 E HA 0.625 4.973 4.350 -0.002 0.000 0.267 413 E C -1.224 175.511 176.600 0.225 0.000 0.877 413 E CA -0.880 55.584 56.400 0.105 0.000 0.759 413 E CB 3.151 32.914 29.700 0.106 0.000 1.182 413 E HN 0.563 nan 8.360 nan 0.000 0.418 414 I N 2.441 123.084 120.570 0.121 0.000 2.428 414 I HA 0.218 4.387 4.170 -0.002 0.000 0.296 414 I C 0.005 176.165 176.117 0.071 0.000 0.985 414 I CA -0.916 60.468 61.300 0.140 0.000 1.260 414 I CB 0.864 38.928 38.000 0.107 0.000 1.389 414 I HN 0.112 nan 8.210 nan 0.000 0.484 415 K N 4.445 124.887 120.400 0.069 0.000 2.268 415 K HA 0.279 4.598 4.320 -0.002 0.000 0.276 415 K C -0.634 175.981 176.600 0.025 0.000 1.080 415 K CA -0.486 55.825 56.287 0.041 0.000 0.910 415 K CB 0.937 33.459 32.500 0.037 0.000 1.163 415 K HN 0.470 nan 8.250 nan 0.000 0.465 416 D N 1.669 122.076 120.400 0.012 0.000 2.478 416 D HA 0.112 4.750 4.640 -0.002 0.000 0.269 416 D C 1.083 177.386 176.300 0.006 0.000 1.232 416 D CA -0.350 53.653 54.000 0.004 0.000 1.059 416 D CB 0.968 41.764 40.800 -0.008 0.000 1.104 416 D HN 0.029 nan 8.370 nan 0.000 0.566 417 K N 0.349 120.751 120.400 0.002 0.000 2.032 417 K HA -0.118 4.201 4.320 -0.002 0.000 0.209 417 K C 1.374 177.977 176.600 0.004 0.000 1.048 417 K CA 1.551 57.840 56.287 0.003 0.000 0.927 417 K CB -0.157 32.343 32.500 -0.000 0.000 0.712 417 K HN 0.408 nan 8.250 nan 0.000 0.441 418 K N -0.823 119.578 120.400 0.002 0.000 2.402 418 K HA 0.108 4.427 4.320 -0.002 0.000 0.203 418 K C 0.455 177.057 176.600 0.003 0.000 1.077 418 K CA -0.008 56.280 56.287 0.002 0.000 1.051 418 K CB 0.794 33.293 32.500 -0.001 0.000 0.907 418 K HN 0.260 nan 8.250 nan 0.000 0.554 419 c N -1.055 117.547 118.600 0.003 0.000 3.318 419 c HA 0.561 5.129 4.570 -0.002 0.000 0.322 419 c C -1.704 172.388 174.090 0.004 0.000 1.398 419 c CA -1.369 54.962 56.329 0.004 0.000 1.339 419 c CB 1.439 43.949 42.510 0.001 0.000 1.668 419 c HN 0.010 nan 8.230 nan 0.000 0.462 420 D N 0.744 121.148 120.400 0.006 0.000 2.163 420 D HA 0.583 5.221 4.640 -0.002 0.000 0.248 420 D C -0.652 175.631 176.300 -0.028 0.000 1.035 420 D CA -0.174 53.829 54.000 0.005 0.000 0.872 420 D CB 2.025 42.841 40.800 0.027 0.000 1.183 420 D HN 0.526 nan 8.370 nan 0.000 0.445 421 V N 4.245 124.124 119.914 -0.059 0.000 2.328 421 V HA 0.299 4.417 4.120 -0.002 0.000 0.278 421 V C -2.110 173.855 176.094 -0.216 0.000 1.021 421 V CA -1.552 60.662 62.300 -0.143 0.000 0.838 421 V CB 1.462 33.195 31.823 -0.150 0.000 0.999 421 V HN 0.398 nan 8.190 nan 0.000 0.447 422 P HA 0.301 nan 4.420 nan 0.000 0.276 422 P C -0.767 176.187 177.300 -0.577 0.000 1.235 422 P CA -0.052 62.860 63.100 -0.314 0.000 0.772 422 P CB 1.075 32.672 31.700 -0.171 0.000 0.871 423 c N 3.739 122.013 118.600 -0.544 0.000 3.080 423 c HA 0.639 5.208 4.570 -0.002 0.000 0.307 423 c C 0.002 173.901 174.090 -0.319 0.000 1.311 423 c CA -0.520 55.442 56.329 -0.612 0.000 1.533 423 c CB 1.716 43.484 42.510 -1.237 0.000 1.970 423 c HN 0.489 nan 8.230 nan 0.000 0.467 424 I N 1.307 121.858 120.570 -0.032 0.000 2.533 424 I HA 0.594 4.763 4.170 -0.002 0.000 0.290 424 I C 0.262 176.372 176.117 -0.013 0.000 1.056 424 I CA 0.050 61.342 61.300 -0.015 0.000 1.057 424 I CB 1.982 39.994 38.000 0.019 0.000 1.240 424 I HN 0.854 nan 8.210 nan 0.000 0.423 425 G N 6.209 114.786 108.800 -0.372 0.000 2.432 425 G HA2 0.832 4.791 3.960 -0.002 0.000 0.331 425 G HA3 0.832 4.791 3.960 -0.002 0.000 0.331 425 G C -1.048 173.501 174.900 -0.584 0.000 1.170 425 G CA -0.471 44.352 45.100 -0.461 0.000 0.943 425 G HN 0.467 nan 8.290 nan 0.000 0.483 426 I N 0.568 121.094 120.570 -0.074 0.000 2.478 426 I HA 0.236 4.405 4.170 -0.002 0.000 0.287 426 I C -0.042 176.218 176.117 0.239 0.000 1.042 426 I CA -0.621 60.735 61.300 0.093 0.000 1.067 426 I CB 2.407 40.472 38.000 0.108 0.000 1.233 426 I HN 0.541 nan 8.210 nan 0.000 0.431 427 E N 7.610 128.020 120.200 0.350 0.000 2.257 427 E HA 0.283 4.631 4.350 -0.002 0.000 0.278 427 E C -0.984 175.724 176.600 0.179 0.000 1.049 427 E CA -0.227 56.351 56.400 0.298 0.000 0.876 427 E CB 0.749 30.667 29.700 0.363 0.000 1.035 427 E HN 0.537 nan 8.360 nan 0.000 0.419 428 M N 5.274 124.885 119.600 0.018 0.000 2.065 428 M HA 0.220 4.698 4.480 -0.002 0.000 0.332 428 M C -1.010 175.014 176.300 -0.460 0.000 0.988 428 M CA -0.741 54.500 55.300 -0.097 0.000 0.944 428 M CB 1.551 34.130 32.600 -0.036 0.000 1.357 428 M HN 0.237 nan 8.290 nan 0.000 0.388 429 V N 2.990 122.454 119.914 -0.751 0.000 2.614 429 V HA 0.093 4.212 4.120 -0.002 0.000 0.291 429 V C 0.381 175.907 176.094 -0.947 0.000 1.049 429 V CA -0.345 61.257 62.300 -1.163 0.000 1.038 429 V CB 0.517 31.046 31.823 -2.156 0.000 0.980 429 V HN 0.560 nan 8.190 nan 0.000 0.481 430 H N 3.142 121.844 119.070 -0.614 0.000 2.846 430 H HA 0.313 4.868 4.556 -0.003 0.000 0.278 430 H C -0.593 174.327 175.328 -0.681 0.000 1.117 430 H CA -0.500 55.225 56.048 -0.538 0.000 1.406 430 H CB 0.752 30.181 29.762 -0.556 0.000 1.445 430 H HN 0.607 nan 8.280 nan 0.000 0.469 431 D N 1.854 122.041 120.400 -0.354 0.000 2.414 431 D HA 0.285 4.923 4.640 -0.002 0.000 0.232 431 D C 0.830 177.039 176.300 -0.152 0.000 1.070 431 D CA -0.595 53.289 54.000 -0.193 0.000 0.839 431 D CB 0.971 41.797 40.800 0.044 0.000 1.079 431 D HN 0.704 nan 8.370 nan 0.000 0.521 432 G N 2.047 110.722 108.800 -0.208 0.000 3.735 432 G HA2 0.541 4.499 3.960 -0.002 0.000 0.283 432 G HA3 0.541 4.499 3.960 -0.002 0.000 0.283 432 G C 0.637 175.465 174.900 -0.119 0.000 1.007 432 G CA 0.065 45.049 45.100 -0.193 0.000 0.821 432 G HN 0.882 nan 8.290 nan 0.000 0.505 433 G N 0.364 109.125 108.800 -0.066 0.000 2.746 433 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.685 433 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.685 433 G C 0.615 175.470 174.900 -0.076 0.000 1.350 433 G CA 0.107 45.180 45.100 -0.046 0.000 0.837 433 G HN 0.377 nan 8.290 nan 0.000 0.564 434 K N 0.502 120.863 120.400 -0.065 0.000 2.218 434 K HA -0.179 4.140 4.320 -0.002 0.000 0.205 434 K C 2.519 179.100 176.600 -0.032 0.000 1.046 434 K CA 2.105 58.352 56.287 -0.066 0.000 0.933 434 K CB -0.288 32.184 32.500 -0.046 0.000 0.728 434 K HN 0.631 nan 8.250 nan 0.000 0.454 435 K N -0.610 119.776 120.400 -0.024 0.000 2.362 435 K HA -0.031 4.287 4.320 -0.002 0.000 0.200 435 K C 0.914 177.529 176.600 0.025 0.000 1.046 435 K CA 1.058 57.347 56.287 0.003 0.000 0.952 435 K CB 0.145 32.644 32.500 -0.002 0.000 0.753 435 K HN -0.035 nan 8.250 nan 0.000 0.466 436 T N -0.693 113.845 114.554 -0.026 0.000 2.654 436 T HA 0.290 4.639 4.350 -0.002 0.000 0.289 436 T C -1.350 173.273 174.700 -0.128 0.000 1.062 436 T CA -1.093 60.993 62.100 -0.023 0.000 1.041 436 T CB 0.436 69.223 68.868 -0.135 0.000 1.417 436 T HN 0.377 nan 8.240 nan 0.000 0.510 437 W N 1.456 122.517 121.300 -0.397 0.000 2.089 437 W HA 0.501 5.160 4.660 -0.002 0.000 0.355 437 W C -0.678 175.700 176.519 -0.235 0.000 1.305 437 W CA -0.179 56.824 57.345 -0.569 0.000 1.281 437 W CB -0.669 28.071 29.460 -1.199 0.000 1.183 437 W HN 0.808 nan 8.180 nan 0.000 0.604 438 H N 0.237 119.203 119.070 -0.174 0.000 2.865 438 H HA 0.431 4.985 4.556 -0.002 0.000 0.362 438 H C -0.877 174.420 175.328 -0.052 0.000 1.114 438 H CA 0.083 55.969 56.048 -0.271 0.000 1.208 438 H CB 2.126 31.753 29.762 -0.224 0.000 1.727 438 H HN 0.609 nan 8.280 nan 0.000 0.534 439 S N 2.876 118.406 115.700 -0.283 0.000 2.715 439 S HA 0.832 5.300 4.470 -0.002 0.000 0.284 439 S C -1.832 172.624 174.600 -0.239 0.000 1.216 439 S CA -0.032 58.108 58.200 -0.101 0.000 0.970 439 S CB 0.327 63.531 63.200 0.006 0.000 1.273 439 S HN 1.184 nan 8.310 nan 0.000 0.509 440 A N 0.080 122.875 122.820 -0.042 0.000 2.604 440 A HA 0.905 5.223 4.320 -0.002 0.000 0.295 440 A C -0.541 177.088 177.584 0.075 0.000 1.067 440 A CA 0.002 51.916 52.037 -0.205 0.000 0.683 440 A CB 0.814 19.693 19.000 -0.202 0.000 1.281 440 A HN 1.679 nan 8.150 nan 0.000 0.407 441 A N 0.116 122.925 122.820 -0.019 0.000 2.256 441 A HA 0.914 5.232 4.320 -0.002 0.000 0.318 441 A C -0.022 177.646 177.584 0.140 0.000 1.103 441 A CA -0.341 51.779 52.037 0.138 0.000 0.860 441 A CB 0.778 19.857 19.000 0.132 0.000 1.182 441 A HN 1.117 nan 8.150 nan 0.000 0.501 442 T N 0.742 115.404 114.554 0.180 0.000 2.879 442 T HA 0.633 4.981 4.350 -0.002 0.000 0.290 442 T C -0.393 174.387 174.700 0.133 0.000 0.993 442 T CA 0.082 62.295 62.100 0.188 0.000 0.975 442 T CB 1.435 70.409 68.868 0.177 0.000 0.981 442 T HN 1.143 nan 8.240 nan 0.000 0.439 443 A N 3.307 126.221 122.820 0.157 0.000 2.324 443 A HA 0.883 5.201 4.320 -0.002 0.000 0.330 443 A C -0.717 176.988 177.584 0.202 0.000 1.165 443 A CA -0.638 51.503 52.037 0.173 0.000 0.813 443 A CB 0.282 19.426 19.000 0.239 0.000 1.197 443 A HN 0.776 nan 8.150 nan 0.000 0.484 444 I N 1.504 122.168 120.570 0.156 0.000 2.498 444 I HA 0.424 4.592 4.170 -0.002 0.000 0.290 444 I C -1.323 174.820 176.117 0.043 0.000 1.032 444 I CA -0.060 61.352 61.300 0.186 0.000 1.073 444 I CB 1.744 39.861 38.000 0.194 0.000 1.251 444 I HN 0.586 nan 8.210 nan 0.000 0.426 445 Y N 4.187 124.525 120.300 0.064 0.000 2.409 445 Y HA 0.693 5.241 4.550 -0.002 0.000 0.343 445 Y C -0.288 175.562 175.900 -0.083 0.000 0.973 445 Y CA -0.592 57.549 58.100 0.068 0.000 1.064 445 Y CB 2.053 40.625 38.460 0.186 0.000 1.207 445 Y HN 0.508 nan 8.280 nan 0.000 0.452 446 c N 2.850 121.291 118.600 -0.265 0.000 2.994 446 c HA 0.477 5.045 4.570 -0.002 0.000 0.304 446 c C -0.468 172.920 174.090 -1.170 0.000 1.273 446 c CA -1.276 54.576 56.329 -0.795 0.000 1.537 446 c CB 1.814 44.034 42.510 -0.483 0.000 2.001 446 c HN 0.787 nan 8.230 nan 0.000 0.471 447 L N 2.644 122.894 121.223 -1.621 0.000 2.513 447 L HA 0.435 4.774 4.340 -0.002 0.000 0.272 447 L C -0.219 176.362 176.870 -0.482 0.000 1.187 447 L CA 1.284 55.503 54.840 -1.034 0.000 0.895 447 L CB -0.104 41.506 42.059 -0.748 0.000 1.147 447 L HN 0.726 nan 8.230 nan 0.000 0.483 448 M N 5.131 124.568 119.600 -0.272 0.000 2.331 448 M HA 0.411 4.889 4.480 -0.002 0.000 0.228 448 M C 0.137 176.395 176.300 -0.070 0.000 0.986 448 M CA 0.195 55.401 55.300 -0.156 0.000 0.972 448 M CB 1.123 33.632 32.600 -0.152 0.000 2.359 448 M HN 0.879 nan 8.290 nan 0.000 0.459 449 G N 2.565 111.338 108.800 -0.045 0.000 2.575 449 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.267 449 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.267 449 G C -0.483 174.430 174.900 0.023 0.000 1.264 449 G CA 0.055 45.149 45.100 -0.010 0.000 0.935 449 G HN 1.163 nan 8.290 nan 0.000 0.568 450 S N -1.471 114.250 115.700 0.034 0.000 2.745 450 S HA 1.028 5.496 4.470 -0.002 0.000 0.306 450 S C 0.899 175.536 174.600 0.063 0.000 1.137 450 S CA 0.642 58.878 58.200 0.060 0.000 0.900 450 S CB 1.607 64.836 63.200 0.048 0.000 1.176 450 S HN 3.039 nan 8.310 nan 0.000 0.520 451 G N 0.466 109.311 108.800 0.076 0.000 2.513 451 G HA2 0.059 4.018 3.960 -0.002 0.000 0.227 451 G HA3 0.059 4.018 3.960 -0.002 0.000 0.227 451 G C -0.975 173.985 174.900 0.099 0.000 1.176 451 G CA 0.009 45.152 45.100 0.071 0.000 0.967 451 G HN 1.508 nan 8.290 nan 0.000 0.587 452 Q N -0.890 118.967 119.800 0.094 0.000 2.451 452 Q HA 0.768 5.107 4.340 -0.002 0.000 0.281 452 Q C -0.367 175.705 176.000 0.120 0.000 1.099 452 Q CA -1.077 54.796 55.803 0.116 0.000 0.806 452 Q CB 2.574 31.372 28.738 0.100 0.000 1.419 452 Q HN 1.187 nan 8.270 nan 0.000 0.427 453 L N 2.073 123.383 121.223 0.145 0.000 2.559 453 L HA -0.074 4.264 4.340 -0.002 0.000 0.274 453 L C -0.218 176.751 176.870 0.164 0.000 1.205 453 L CA -0.079 54.864 54.840 0.171 0.000 0.907 453 L CB 0.406 42.568 42.059 0.171 0.000 1.153 453 L HN 0.777 nan 8.230 nan 0.000 0.490 454 L N 5.553 126.882 121.223 0.176 0.000 2.316 454 L HA 0.253 4.592 4.340 -0.002 0.000 0.207 454 L C -0.266 176.795 176.870 0.318 0.000 1.070 454 L CA 0.881 55.817 54.840 0.159 0.000 0.820 454 L CB -0.248 41.833 42.059 0.036 0.000 0.992 454 L HN 0.568 nan 8.230 nan 0.000 0.466 455 W N 0.153 121.535 121.300 0.136 0.000 3.107 455 W HA 0.321 4.980 4.660 -0.003 0.000 0.331 455 W C -0.633 176.018 176.519 0.219 0.000 1.204 455 W CA -1.748 55.676 57.345 0.132 0.000 1.184 455 W CB 1.112 30.623 29.460 0.085 0.000 1.421 455 W HN 0.034 nan 8.180 nan 0.000 0.544 456 D N 0.504 121.029 120.400 0.209 0.000 2.432 456 D HA 0.461 5.100 4.640 -0.002 0.000 0.258 456 D C -0.704 175.632 176.300 0.060 0.000 1.146 456 D CA -0.190 53.893 54.000 0.139 0.000 1.015 456 D CB 1.484 42.290 40.800 0.011 0.000 1.107 456 D HN 0.088 nan 8.370 nan 0.000 0.529 457 T N -0.082 114.543 114.554 0.119 0.000 2.797 457 T HA 0.477 4.825 4.350 -0.002 0.000 0.279 457 T C 0.032 174.737 174.700 0.009 0.000 0.991 457 T CA -0.760 61.382 62.100 0.070 0.000 0.979 457 T CB 1.350 70.333 68.868 0.190 0.000 0.943 457 T HN 0.461 nan 8.240 nan 0.000 0.444 458 V N 0.735 120.628 119.914 -0.034 0.000 2.769 458 V HA 0.702 4.821 4.120 -0.002 0.000 0.312 458 V C 1.188 177.293 176.094 0.018 0.000 1.058 458 V CA -0.496 61.793 62.300 -0.018 0.000 0.952 458 V CB 1.338 33.127 31.823 -0.057 0.000 1.019 458 V HN 0.940 nan 8.190 nan 0.000 0.445 459 T N -1.317 113.269 114.554 0.055 0.000 3.014 459 T HA 0.264 4.613 4.350 -0.002 0.000 0.263 459 T C 1.638 176.373 174.700 0.059 0.000 1.078 459 T CA 1.382 63.542 62.100 0.101 0.000 1.135 459 T CB -0.255 68.761 68.868 0.246 0.000 0.895 459 T HN 2.530 nan 8.240 nan 0.000 0.480 460 G N 0.683 109.501 108.800 0.029 0.000 2.162 460 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.260 460 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.260 460 G C 0.067 174.955 174.900 -0.020 0.000 0.976 460 G CA 0.120 45.214 45.100 -0.010 0.000 0.655 460 G HN 0.773 nan 8.290 nan 0.000 0.533 461 V N 1.264 121.181 119.914 0.004 0.000 2.432 461 V HA 0.486 4.604 4.120 -0.002 0.000 0.275 461 V C 0.023 176.107 176.094 -0.016 0.000 1.043 461 V CA -0.495 61.777 62.300 -0.047 0.000 0.925 461 V CB 1.817 33.524 31.823 -0.193 0.000 0.985 461 V HN 0.330 nan 8.190 nan 0.000 0.466 462 D N 4.837 125.234 120.400 -0.005 0.000 2.412 462 D HA 0.288 4.927 4.640 -0.002 0.000 0.224 462 D C 0.885 177.221 176.300 0.061 0.000 1.093 462 D CA -0.329 53.680 54.000 0.016 0.000 0.850 462 D CB 1.395 42.204 40.800 0.014 0.000 1.046 462 D HN 0.486 nan 8.370 nan 0.000 0.507 463 M N 2.369 121.999 119.600 0.050 0.000 2.539 463 M HA -0.097 4.382 4.480 -0.002 0.000 0.261 463 M C 1.656 178.059 176.300 0.173 0.000 1.069 463 M CA 0.690 56.060 55.300 0.117 0.000 1.081 463 M CB 0.118 32.601 32.600 -0.195 0.000 1.412 463 M HN 0.445 nan 8.290 nan 0.000 0.482 464 A N 0.198 123.076 122.820 0.098 0.000 2.169 464 A HA 0.209 4.528 4.320 -0.002 0.000 0.212 464 A C 1.134 178.784 177.584 0.111 0.000 1.153 464 A CA 0.199 52.295 52.037 0.098 0.000 0.756 464 A CB -0.164 18.867 19.000 0.052 0.000 0.813 464 A HN 0.336 nan 8.150 nan 0.000 0.471 465 L N 0.000 121.286 121.223 0.104 0.000 2.949 465 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 465 L CA 0.000 54.880 54.840 0.067 0.000 0.813 465 L CB 0.000 42.081 42.059 0.036 0.000 0.961 465 L HN 0.000 nan 8.230 nan 0.000 0.502