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_A 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 0.000 176.517 176.600 -0.139 0.000 1.382 76 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 76 E CB 0.000 29.604 29.700 -0.160 0.000 0.812 77 P HA 0.069 nan 4.420 nan 0.000 0.266 77 P C -0.287 176.888 177.300 -0.208 0.000 1.193 77 P CA 0.049 63.071 63.100 -0.129 0.000 0.770 77 P CB 0.458 32.102 31.700 -0.094 0.000 0.836 78 E N 2.382 122.518 120.200 -0.106 0.000 2.390 78 E HA 0.003 4.351 4.350 -0.002 0.000 0.261 78 E C -0.788 175.818 176.600 0.009 0.000 1.076 78 E CA -0.355 56.011 56.400 -0.056 0.000 0.905 78 E CB 0.460 30.188 29.700 0.046 0.000 0.984 78 E HN 0.357 nan 8.360 nan 0.000 0.427 79 W N 1.863 123.196 121.300 0.056 0.000 2.190 79 W HA 0.092 4.753 4.660 0.002 0.000 0.330 79 W C 0.796 177.307 176.519 -0.012 0.000 1.299 79 W CA -0.657 56.675 57.345 -0.021 0.000 1.215 79 W CB 0.894 30.318 29.460 -0.059 0.000 1.147 79 W HN 0.307 nan 8.180 nan 0.000 0.563 80 T N 2.490 117.141 114.554 0.162 0.000 2.913 80 T HA 0.222 4.571 4.350 -0.002 0.000 0.297 80 T C -1.080 173.466 174.700 -0.256 0.000 1.029 80 T CA 0.273 62.404 62.100 0.051 0.000 1.104 80 T CB 0.231 69.131 68.868 0.054 0.000 0.964 80 T HN 0.141 nan 8.240 nan 0.000 0.532 81 Y N 1.952 122.216 120.300 -0.059 0.000 2.553 81 Y HA 0.401 4.949 4.550 -0.003 0.000 0.347 81 Y C -2.014 173.754 175.900 -0.220 0.000 1.019 81 Y CA -2.434 55.551 58.100 -0.190 0.000 1.032 81 Y CB 1.380 39.756 38.460 -0.140 0.000 1.284 81 Y HN 0.462 nan 8.280 nan 0.000 0.466 82 P HA 0.197 nan 4.420 nan 0.000 0.266 82 P C -0.854 176.420 177.300 -0.043 0.000 1.195 82 P CA 0.090 63.094 63.100 -0.161 0.000 0.768 82 P CB 1.218 32.733 31.700 -0.308 0.000 0.838 83 R N 1.231 121.731 120.500 -0.000 0.000 2.919 83 R HA 0.549 4.887 4.340 -0.002 0.000 0.260 83 R C 0.100 176.411 176.300 0.018 0.000 1.067 83 R CA -1.358 54.748 56.100 0.009 0.000 1.003 83 R CB 0.989 31.300 30.300 0.019 0.000 1.192 83 R HN 0.399 nan 8.270 nan 0.000 0.488 84 L N 1.137 122.371 121.223 0.019 0.000 2.483 84 L HA 0.065 4.404 4.340 -0.002 0.000 0.276 84 L C 0.311 177.205 176.870 0.040 0.000 1.213 84 L CA 0.253 55.114 54.840 0.034 0.000 0.843 84 L CB 0.583 42.660 42.059 0.030 0.000 1.107 84 L HN 0.596 nan 8.230 nan 0.000 0.487 85 S N 0.385 116.120 115.700 0.058 0.000 2.585 85 S HA 0.110 4.579 4.470 -0.002 0.000 0.273 85 S C 0.019 174.642 174.600 0.038 0.000 1.339 85 S CA -0.966 57.265 58.200 0.052 0.000 1.028 85 S CB 0.664 63.916 63.200 0.086 0.000 0.906 85 S HN 0.570 nan 8.310 nan 0.000 0.528 86 c N 2.404 121.011 118.600 0.012 0.000 2.689 86 c HA 0.176 4.745 4.570 -0.002 0.000 0.409 86 c C 1.082 175.183 174.090 0.017 0.000 1.293 86 c CA -0.346 55.985 56.329 0.003 0.000 2.136 86 c CB -0.442 42.053 42.510 -0.024 0.000 2.719 86 c HN 0.769 nan 8.230 nan 0.000 0.644 87 Q N 0.655 120.466 119.800 0.018 0.000 2.361 87 Q HA 0.469 4.808 4.340 -0.002 0.000 0.276 87 Q C 0.247 176.266 176.000 0.031 0.000 1.022 87 Q CA 1.535 57.357 55.803 0.032 0.000 0.898 87 Q CB 0.424 29.175 28.738 0.021 0.000 1.246 87 Q HN 1.069 nan 8.270 nan 0.000 0.410 88 G N 0.361 109.201 108.800 0.066 0.000 2.358 88 G HA2 0.368 4.327 3.960 -0.002 0.000 0.301 88 G HA3 0.368 4.327 3.960 -0.002 0.000 0.301 88 G C -0.756 174.245 174.900 0.168 0.000 1.539 88 G CA -0.160 44.983 45.100 0.073 0.000 0.893 88 G HN 0.794 nan 8.290 nan 0.000 0.636 89 S N -1.710 114.112 115.700 0.203 0.000 2.911 89 S HA 0.587 5.056 4.470 -0.002 0.000 0.261 89 S C 0.245 175.108 174.600 0.438 0.000 1.021 89 S CA 0.727 59.128 58.200 0.336 0.000 1.222 89 S CB 0.913 64.233 63.200 0.200 0.000 1.171 89 S HN 1.525 nan 8.310 nan 0.000 0.669 90 T N 0.872 115.621 114.554 0.325 0.000 2.894 90 T HA 0.679 5.028 4.350 -0.002 0.000 0.309 90 T C -1.884 172.946 174.700 0.217 0.000 1.208 90 T CA -0.387 61.920 62.100 0.347 0.000 1.016 90 T CB 0.890 69.900 68.868 0.238 0.000 1.192 90 T HN 0.058 nan 8.240 nan 0.000 0.491 91 F N 2.488 122.350 119.950 -0.147 0.000 2.378 91 F HA 0.700 5.226 4.527 -0.002 0.000 0.325 91 F C 0.797 176.609 175.800 0.019 0.000 1.097 91 F CA -0.582 57.314 58.000 -0.173 0.000 1.079 91 F CB 1.390 40.263 39.000 -0.212 0.000 1.240 91 F HN 0.392 nan 8.300 nan 0.000 0.519 92 Q N 0.437 120.303 119.800 0.110 0.000 2.501 92 Q HA 0.232 4.570 4.340 -0.002 0.000 0.288 92 Q C -1.053 174.830 176.000 -0.194 0.000 1.051 92 Q CA -1.139 54.705 55.803 0.069 0.000 0.788 92 Q CB 2.647 31.376 28.738 -0.015 0.000 1.469 92 Q HN 0.539 nan 8.270 nan 0.000 0.416 93 K N 0.351 120.541 120.400 -0.349 0.000 2.416 93 K HA 0.324 4.642 4.320 -0.002 0.000 0.283 93 K C 0.095 176.431 176.600 -0.440 0.000 1.037 93 K CA 0.523 56.302 56.287 -0.847 0.000 0.995 93 K CB 0.522 32.830 32.500 -0.321 0.000 0.938 93 K HN 0.690 nan 8.250 nan 0.000 0.475 94 A N 4.756 127.306 122.820 -0.449 0.000 1.983 94 A HA 0.248 4.567 4.320 -0.002 0.000 0.207 94 A C -0.259 177.255 177.584 -0.116 0.000 1.412 94 A CA 0.188 52.097 52.037 -0.213 0.000 0.750 94 A CB 0.166 19.063 19.000 -0.172 0.000 1.047 94 A HN 0.601 nan 8.150 nan 0.000 0.504 95 L N -1.477 119.689 121.223 -0.094 0.000 2.582 95 L HA 0.730 5.069 4.340 -0.002 0.000 0.257 95 L C -2.100 174.771 176.870 0.002 0.000 0.974 95 L CA -0.587 54.239 54.840 -0.024 0.000 0.851 95 L CB 2.132 44.191 42.059 -0.001 0.000 1.424 95 L HN 0.315 nan 8.230 nan 0.000 0.412 96 L N 4.351 125.589 121.223 0.026 0.000 2.381 96 L HA 0.721 5.060 4.340 -0.002 0.000 0.274 96 L C -1.676 175.229 176.870 0.058 0.000 0.988 96 L CA -0.277 54.592 54.840 0.050 0.000 0.824 96 L CB 1.764 43.852 42.059 0.048 0.000 1.263 96 L HN 0.479 nan 8.230 nan 0.000 0.410 97 I N 4.152 124.766 120.570 0.074 0.000 2.371 97 I HA 0.322 4.491 4.170 -0.002 0.000 0.282 97 I C -0.025 176.171 176.117 0.130 0.000 1.031 97 I CA -0.054 61.312 61.300 0.110 0.000 1.180 97 I CB 1.004 39.093 38.000 0.150 0.000 1.336 97 I HN 0.696 nan 8.210 nan 0.000 0.467 98 S N 8.419 124.174 115.700 0.091 0.000 2.269 98 S HA 0.433 4.902 4.470 -0.002 0.000 0.194 98 S C -1.657 172.927 174.600 -0.025 0.000 1.547 98 S CA -1.233 57.013 58.200 0.076 0.000 1.186 98 S CB 0.704 63.926 63.200 0.037 0.000 1.069 98 S HN 0.282 nan 8.310 nan 0.000 0.473 99 P HA -0.083 nan 4.420 nan 0.000 0.218 99 P C 0.850 177.958 177.300 -0.319 0.000 1.149 99 P CA 0.966 63.987 63.100 -0.130 0.000 0.817 99 P CB 0.046 31.593 31.700 -0.254 0.000 0.785 100 H N -1.389 117.618 119.070 -0.105 0.000 2.556 100 H HA 0.172 4.726 4.556 -0.002 0.000 0.268 100 H C 1.681 176.823 175.328 -0.310 0.000 0.996 100 H CA 0.464 56.363 56.048 -0.249 0.000 1.157 100 H CB -0.023 29.535 29.762 -0.339 0.000 1.355 100 H HN 0.133 nan 8.280 nan 0.000 0.597 101 R N 0.254 120.524 120.500 -0.382 0.000 2.285 101 R HA -0.052 4.286 4.340 -0.002 0.000 0.213 101 R C 0.147 176.023 176.300 -0.706 0.000 1.068 101 R CA 0.645 56.395 56.100 -0.583 0.000 1.004 101 R CB 0.093 29.895 30.300 -0.830 0.000 0.873 101 R HN 0.192 nan 8.270 nan 0.000 0.467 102 F N -1.912 117.990 119.950 -0.080 0.000 2.735 102 F HA 0.316 4.842 4.527 -0.002 0.000 0.304 102 F C 1.480 177.217 175.800 -0.106 0.000 1.119 102 F CA -0.515 57.435 58.000 -0.083 0.000 1.280 102 F CB 0.742 39.689 39.000 -0.088 0.000 0.994 102 F HN -0.142 nan 8.300 nan 0.000 0.520 103 G N -0.380 108.397 108.800 -0.040 0.000 3.502 103 G HA2 0.142 4.100 3.960 -0.002 0.000 0.267 103 G HA3 0.142 4.100 3.960 -0.002 0.000 0.267 103 G C 0.118 174.966 174.900 -0.088 0.000 1.090 103 G CA -0.237 44.809 45.100 -0.090 0.000 0.795 103 G HN 0.149 nan 8.290 nan 0.000 0.535 104 E N 0.059 120.238 120.200 -0.034 0.000 2.437 104 E HA 0.360 4.709 4.350 -0.002 0.000 0.263 104 E C 1.538 178.139 176.600 0.002 0.000 1.030 104 E CA 0.421 56.816 56.400 -0.009 0.000 0.934 104 E CB 0.935 30.642 29.700 0.011 0.000 0.943 104 E HN 0.074 nan 8.360 nan 0.000 0.444 105 A N 3.623 126.454 122.820 0.018 0.000 2.024 105 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 105 A C 1.791 179.383 177.584 0.013 0.000 1.164 105 A CA 1.875 53.924 52.037 0.021 0.000 0.643 105 A CB -0.475 18.546 19.000 0.035 0.000 0.806 105 A HN 0.670 nan 8.150 nan 0.000 0.451 106 R N -0.692 119.817 120.500 0.015 0.000 2.317 106 R HA 0.249 4.588 4.340 -0.002 0.000 0.208 106 R C 1.027 177.335 176.300 0.014 0.000 0.914 106 R CA 0.508 56.615 56.100 0.013 0.000 1.060 106 R CB -0.348 29.961 30.300 0.015 0.000 1.015 106 R HN 0.288 nan 8.270 nan 0.000 0.498 107 G N 0.369 109.180 108.800 0.018 0.000 2.525 107 G HA2 0.116 4.075 3.960 -0.002 0.000 0.287 107 G HA3 0.116 4.075 3.960 -0.002 0.000 0.287 107 G C -0.194 174.712 174.900 0.011 0.000 1.350 107 G CA -0.789 44.326 45.100 0.026 0.000 1.039 107 G HN 0.183 nan 8.290 nan 0.000 0.513 108 N N -0.641 118.062 118.700 0.006 0.000 2.365 108 N HA 0.215 4.953 4.740 -0.002 0.000 0.257 108 N C -0.310 175.186 175.510 -0.023 0.000 1.287 108 N CA -0.132 52.911 53.050 -0.012 0.000 0.882 108 N CB 1.140 39.615 38.487 -0.020 0.000 1.250 108 N HN 0.232 nan 8.380 nan 0.000 0.507 109 S N -0.067 115.627 115.700 -0.010 0.000 2.739 109 S HA 0.771 5.239 4.470 -0.002 0.000 0.306 109 S C -0.040 174.548 174.600 -0.019 0.000 1.115 109 S CA -0.643 57.542 58.200 -0.024 0.000 0.985 109 S CB 2.240 65.436 63.200 -0.005 0.000 1.133 109 S HN 0.200 nan 8.310 nan 0.000 0.541 110 A N 2.653 125.454 122.820 -0.032 0.000 3.317 110 A HA 0.474 4.792 4.320 -0.002 0.000 0.307 110 A C -2.839 174.716 177.584 -0.047 0.000 1.003 110 A CA -1.371 50.650 52.037 -0.026 0.000 0.882 110 A CB 0.050 19.042 19.000 -0.014 0.000 1.136 110 A HN 0.478 nan 8.150 nan 0.000 0.488 111 P HA 0.125 nan 4.420 nan 0.000 0.267 111 P C -0.126 177.117 177.300 -0.096 0.000 1.205 111 P CA 0.369 63.362 63.100 -0.178 0.000 0.765 111 P CB 0.907 32.351 31.700 -0.426 0.000 0.828 112 L N 4.117 125.297 121.223 -0.073 0.000 2.426 112 L HA 0.222 4.561 4.340 -0.002 0.000 0.271 112 L C 1.160 178.106 176.870 0.127 0.000 1.169 112 L CA -0.543 54.307 54.840 0.016 0.000 0.836 112 L CB 0.128 42.152 42.059 -0.059 0.000 1.112 112 L HN 0.293 nan 8.230 nan 0.000 0.465 113 I N 4.450 125.146 120.570 0.211 0.000 2.396 113 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 113 I C 0.038 176.304 176.117 0.247 0.000 1.056 113 I CA 0.057 61.528 61.300 0.285 0.000 1.365 113 I CB 0.644 38.828 38.000 0.306 0.000 1.407 113 I HN 0.465 nan 8.210 nan 0.000 0.509 114 I N 4.706 125.414 120.570 0.230 0.000 3.279 114 I HA 0.736 4.904 4.170 -0.002 0.000 0.315 114 I C -0.671 175.532 176.117 0.144 0.000 1.187 114 I CA -0.761 60.626 61.300 0.145 0.000 0.953 114 I CB 2.163 40.191 38.000 0.046 0.000 1.279 114 I HN 0.440 nan 8.210 nan 0.000 0.465 115 R N 0.103 120.666 120.500 0.104 0.000 2.762 115 R HA 0.372 4.711 4.340 -0.002 0.000 0.271 115 R C -1.221 175.142 176.300 0.104 0.000 1.038 115 R CA -0.935 55.209 56.100 0.073 0.000 0.906 115 R CB 1.526 31.880 30.300 0.089 0.000 1.259 115 R HN 0.798 nan 8.270 nan 0.000 0.457 116 E N 0.356 120.625 120.200 0.116 0.000 2.228 116 E HA -0.159 4.189 4.350 -0.002 0.000 0.213 116 E C -2.438 174.344 176.600 0.304 0.000 1.282 116 E CA 0.576 57.128 56.400 0.252 0.000 0.707 116 E CB -1.199 28.668 29.700 0.278 0.000 1.150 116 E HN 0.265 nan 8.360 nan 0.000 0.362 117 P HA 0.279 nan 4.420 nan 0.000 0.272 117 P C -0.232 177.079 177.300 0.020 0.000 1.223 117 P CA -0.096 63.108 63.100 0.174 0.000 0.784 117 P CB 0.541 32.422 31.700 0.301 0.000 0.923 118 F N -0.592 119.146 119.950 -0.353 0.000 2.741 118 F HA 0.718 5.244 4.527 -0.003 0.000 0.313 118 F C -1.603 173.938 175.800 -0.431 0.000 1.153 118 F CA -1.335 55.984 58.000 -1.136 0.000 0.931 118 F CB 0.786 39.370 39.000 -0.693 0.000 1.335 118 F HN 0.071 nan 8.300 nan 0.000 0.460 119 I N 1.437 121.846 120.570 -0.269 0.000 2.730 119 I HA 0.827 4.996 4.170 -0.002 0.000 0.298 119 I C -0.890 175.290 176.117 0.104 0.000 1.089 119 I CA -1.145 60.025 61.300 -0.216 0.000 1.041 119 I CB 2.189 39.669 38.000 -0.867 0.000 1.235 119 I HN 1.018 nan 8.210 nan 0.000 0.423 120 A N 3.926 126.929 122.820 0.305 0.000 2.486 120 A HA 0.800 5.118 4.320 -0.002 0.000 0.300 120 A C -1.415 176.492 177.584 0.539 0.000 1.048 120 A CA -0.426 51.905 52.037 0.491 0.000 0.696 120 A CB 1.443 20.850 19.000 0.679 0.000 1.278 120 A HN 0.735 nan 8.150 nan 0.000 0.405 121 c N 0.964 119.818 118.600 0.422 0.000 2.493 121 c HA 0.916 5.485 4.570 -0.002 0.000 0.326 121 c C 1.164 175.332 174.090 0.131 0.000 1.200 121 c CA 0.001 56.528 56.329 0.331 0.000 1.739 121 c CB 1.306 43.977 42.510 0.269 0.000 2.300 121 c HN 1.191 nan 8.230 nan 0.000 0.500 122 G N 1.540 110.324 108.800 -0.026 0.000 2.828 122 G HA2 0.573 4.531 3.960 -0.002 0.000 0.244 122 G HA3 0.573 4.531 3.960 -0.002 0.000 0.244 122 G C -1.488 173.326 174.900 -0.144 0.000 1.365 122 G CA -0.490 44.381 45.100 -0.381 0.000 1.041 122 G HN 0.475 nan 8.290 nan 0.000 0.560 123 P HA -0.006 nan 4.420 nan 0.000 0.220 123 P C 0.673 177.966 177.300 -0.012 0.000 1.148 123 P CA 1.120 64.204 63.100 -0.026 0.000 0.803 123 P CB 0.371 32.073 31.700 0.003 0.000 0.782 124 K N -1.032 119.353 120.400 -0.026 0.000 2.412 124 K HA 0.256 4.574 4.320 -0.002 0.000 0.202 124 K C 0.778 177.396 176.600 0.030 0.000 1.102 124 K CA 0.148 56.440 56.287 0.007 0.000 1.027 124 K CB 1.647 34.152 32.500 0.009 0.000 0.931 124 K HN 0.270 nan 8.250 nan 0.000 0.557 125 E N -0.094 120.137 120.200 0.052 0.000 2.388 125 E HA 0.253 4.602 4.350 -0.002 0.000 0.280 125 E C -1.406 175.284 176.600 0.150 0.000 1.019 125 E CA -0.517 55.933 56.400 0.083 0.000 0.806 125 E CB 1.938 31.688 29.700 0.083 0.000 1.246 125 E HN -0.044 nan 8.360 nan 0.000 0.443 126 c N 2.175 120.845 118.600 0.117 0.000 2.397 126 c HA 0.614 5.182 4.570 -0.002 0.000 0.343 126 c C -0.406 173.686 174.090 0.002 0.000 1.188 126 c CA -0.654 55.756 56.329 0.135 0.000 1.992 126 c CB 0.870 43.428 42.510 0.082 0.000 2.358 126 c HN 0.526 nan 8.230 nan 0.000 0.518 127 K N 0.813 121.166 120.400 -0.079 0.000 2.324 127 K HA 0.352 4.670 4.320 -0.002 0.000 0.253 127 K C -0.794 175.535 176.600 -0.451 0.000 0.932 127 K CA -0.353 55.667 56.287 -0.445 0.000 0.799 127 K CB 1.514 33.418 32.500 -0.993 0.000 1.154 127 K HN 0.844 nan 8.250 nan 0.000 0.425 128 H N 3.962 122.681 119.070 -0.585 0.000 2.597 128 H HA 0.250 4.805 4.556 -0.003 0.000 0.303 128 H C -1.054 173.887 175.328 -0.646 0.000 1.057 128 H CA -0.701 55.069 56.048 -0.463 0.000 1.261 128 H CB 0.319 29.916 29.762 -0.275 0.000 1.397 128 H HN 0.347 nan 8.280 nan 0.000 0.461 129 F N 3.010 122.636 119.950 -0.540 0.000 2.408 129 F HA 0.659 5.184 4.527 -0.003 0.000 0.325 129 F C 0.343 175.784 175.800 -0.599 0.000 1.082 129 F CA -0.098 57.471 58.000 -0.718 0.000 1.032 129 F CB 1.805 40.022 39.000 -1.304 0.000 1.259 129 F HN 0.647 nan 8.300 nan 0.000 0.503 130 A N 0.968 123.679 122.820 -0.182 0.000 2.544 130 A HA 0.666 4.984 4.320 -0.002 0.000 0.291 130 A C -2.369 175.217 177.584 0.004 0.000 1.055 130 A CA -0.760 51.237 52.037 -0.068 0.000 0.651 130 A CB 1.053 19.966 19.000 -0.144 0.000 1.296 130 A HN 0.454 nan 8.150 nan 0.000 0.431 131 L N 1.771 123.030 121.223 0.060 0.000 2.262 131 L HA 0.562 4.900 4.340 -0.002 0.000 0.288 131 L C 0.854 177.723 176.870 -0.002 0.000 1.035 131 L CA 0.102 54.974 54.840 0.055 0.000 0.820 131 L CB 0.328 42.448 42.059 0.103 0.000 1.204 131 L HN 0.881 nan 8.230 nan 0.000 0.424 132 T N 1.036 115.572 114.554 -0.031 0.000 2.899 132 T HA 0.223 4.571 4.350 -0.002 0.000 0.284 132 T C 0.861 175.578 174.700 0.029 0.000 1.004 132 T CA 0.017 62.113 62.100 -0.007 0.000 1.043 132 T CB 0.460 69.261 68.868 -0.112 0.000 1.013 132 T HN 0.642 nan 8.240 nan 0.000 0.518 133 H N 1.652 120.840 119.070 0.197 0.000 2.526 133 H HA 0.243 4.798 4.556 -0.002 0.000 0.274 133 H C -0.491 175.028 175.328 0.318 0.000 0.999 133 H CA 0.028 56.225 56.048 0.248 0.000 1.157 133 H CB -0.181 29.717 29.762 0.226 0.000 1.407 133 H HN 0.720 nan 8.280 nan 0.000 0.568 134 Y N -0.309 120.134 120.300 0.237 0.000 3.477 134 Y HA -0.259 4.290 4.550 -0.002 0.000 0.216 134 Y C -0.549 175.442 175.900 0.152 0.000 1.296 134 Y CA 0.172 58.389 58.100 0.195 0.000 1.535 134 Y CB -1.559 36.951 38.460 0.083 0.000 1.482 134 Y HN 0.337 nan 8.280 nan 0.000 0.597 135 A N -0.019 123.001 122.820 0.333 0.000 2.549 135 A HA 0.989 5.308 4.320 -0.002 0.000 0.297 135 A C -0.881 176.865 177.584 0.269 0.000 1.061 135 A CA -0.171 52.067 52.037 0.335 0.000 0.690 135 A CB 1.211 20.449 19.000 0.397 0.000 1.287 135 A HN 1.226 nan 8.150 nan 0.000 0.402 136 A N 0.524 123.488 122.820 0.241 0.000 2.350 136 A HA 0.817 5.135 4.320 -0.002 0.000 0.318 136 A C -0.508 177.185 177.584 0.183 0.000 1.132 136 A CA -0.575 51.560 52.037 0.163 0.000 0.811 136 A CB 1.395 20.456 19.000 0.101 0.000 1.313 136 A HN 0.896 nan 8.150 nan 0.000 0.454 137 Q N 1.399 121.244 119.800 0.076 0.000 2.322 137 Q HA 0.458 4.796 4.340 -0.002 0.000 0.265 137 Q C -2.626 173.350 176.000 -0.040 0.000 0.985 137 Q CA -2.207 53.580 55.803 -0.026 0.000 0.849 137 Q CB 2.044 30.534 28.738 -0.412 0.000 1.274 137 Q HN 0.553 nan 8.270 nan 0.000 0.449 138 P HA 0.348 nan 4.420 nan 0.000 0.274 138 P C -0.579 176.746 177.300 0.041 0.000 1.231 138 P CA 0.146 63.284 63.100 0.064 0.000 0.790 138 P CB 1.550 33.266 31.700 0.026 0.000 0.951 139 G N -0.185 108.580 108.800 -0.058 0.000 2.554 139 G HA2 0.490 4.448 3.960 -0.002 0.000 0.306 139 G HA3 0.490 4.448 3.960 -0.002 0.000 0.306 139 G C -0.253 174.294 174.900 -0.588 0.000 1.320 139 G CA -0.173 44.799 45.100 -0.214 0.000 0.800 139 G HN 0.455 nan 8.290 nan 0.000 0.481 140 G N -1.492 106.964 108.800 -0.574 0.000 3.519 140 G HA2 0.380 4.339 3.960 -0.002 0.000 0.269 140 G HA3 0.380 4.339 3.960 -0.002 0.000 0.269 140 G C -0.287 174.167 174.900 -0.743 0.000 1.028 140 G CA 0.149 44.825 45.100 -0.707 0.000 0.809 140 G HN 0.311 nan 8.290 nan 0.000 0.521 141 Y N 0.202 120.399 120.300 -0.172 0.000 2.736 141 Y HA 0.349 4.897 4.550 -0.002 0.000 0.293 141 Y C 1.052 177.042 175.900 0.149 0.000 1.062 141 Y CA -1.665 56.438 58.100 0.005 0.000 1.247 141 Y CB 0.018 38.519 38.460 0.070 0.000 1.200 141 Y HN 0.141 nan 8.280 nan 0.000 0.552 142 Y N -0.606 119.787 120.300 0.154 0.000 2.293 142 Y HA -0.143 4.405 4.550 -0.002 0.000 0.291 142 Y C 1.393 177.345 175.900 0.087 0.000 1.137 142 Y CA 0.125 58.313 58.100 0.147 0.000 1.202 142 Y CB -0.486 38.075 38.460 0.168 0.000 0.990 142 Y HN 0.217 nan 8.280 nan 0.000 0.537 143 N N 0.217 119.050 118.700 0.221 0.000 2.438 143 N HA 0.159 4.897 4.740 -0.002 0.000 0.267 143 N C 0.972 176.533 175.510 0.085 0.000 1.222 143 N CA 1.193 54.316 53.050 0.122 0.000 0.930 143 N CB 0.287 38.828 38.487 0.091 0.000 1.083 143 N HN 0.567 nan 8.380 nan 0.000 0.476 144 G N 2.169 110.980 108.800 0.018 0.000 2.201 144 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.212 144 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.212 144 G C 0.786 175.569 174.900 -0.195 0.000 0.994 144 G CA 0.358 45.441 45.100 -0.028 0.000 0.644 144 G HN 0.675 nan 8.290 nan 0.000 0.508 145 T N -1.783 112.615 114.554 -0.260 0.000 3.160 145 T HA 0.228 4.577 4.350 -0.002 0.000 0.257 145 T C 1.620 176.057 174.700 -0.438 0.000 1.147 145 T CA 1.230 62.933 62.100 -0.662 0.000 1.064 145 T CB 0.161 68.902 68.868 -0.211 0.000 0.949 145 T HN 0.384 nan 8.240 nan 0.000 0.526 146 R N 0.536 120.848 120.500 -0.313 0.000 2.393 146 R HA 0.283 4.622 4.340 -0.002 0.000 0.244 146 R C 0.418 176.611 176.300 -0.179 0.000 0.920 146 R CA -0.153 55.692 56.100 -0.425 0.000 1.076 146 R CB 0.320 30.342 30.300 -0.463 0.000 1.119 146 R HN 0.550 nan 8.270 nan 0.000 0.524 147 E N 0.069 120.231 120.200 -0.064 0.000 2.266 147 E HA 0.016 4.364 4.350 -0.002 0.000 0.277 147 E C -0.162 176.533 176.600 0.158 0.000 1.018 147 E CA -0.478 55.941 56.400 0.032 0.000 0.840 147 E CB 1.197 30.920 29.700 0.037 0.000 1.082 147 E HN 0.066 nan 8.360 nan 0.000 0.395 148 D N 3.539 123.976 120.400 0.061 0.000 2.137 148 D HA -0.021 4.617 4.640 -0.002 0.000 0.202 148 D C 0.056 176.334 176.300 -0.037 0.000 0.970 148 D CA 1.159 55.183 54.000 0.039 0.000 0.837 148 D CB 0.258 41.036 40.800 -0.037 0.000 0.981 148 D HN 0.359 nan 8.370 nan 0.000 0.475 149 R N 0.475 120.872 120.500 -0.172 0.000 2.686 149 R HA 0.484 4.822 4.340 -0.002 0.000 0.286 149 R C -0.690 175.549 176.300 -0.102 0.000 0.969 149 R CA -0.702 55.169 56.100 -0.381 0.000 0.898 149 R CB 1.855 31.495 30.300 -1.099 0.000 1.183 149 R HN 0.093 nan 8.270 nan 0.000 0.456 150 N N -0.687 118.072 118.700 0.098 0.000 3.355 150 N HA 0.078 4.817 4.740 -0.002 0.000 0.238 150 N C -0.731 174.930 175.510 0.251 0.000 1.466 150 N CA -1.017 52.128 53.050 0.158 0.000 0.882 150 N CB 0.764 39.349 38.487 0.164 0.000 1.406 150 N HN 0.307 nan 8.380 nan 0.000 0.500 151 K N -0.484 120.025 120.400 0.183 0.000 2.486 151 K HA 0.206 4.525 4.320 -0.002 0.000 0.194 151 K C 0.482 177.189 176.600 0.179 0.000 1.033 151 K CA 0.460 56.847 56.287 0.165 0.000 1.004 151 K CB -0.100 32.458 32.500 0.097 0.000 0.798 151 K HN 0.349 nan 8.250 nan 0.000 0.495 152 L N 0.502 121.849 121.223 0.207 0.000 2.408 152 L HA 0.105 4.443 4.340 -0.002 0.000 0.215 152 L C 0.695 177.864 176.870 0.498 0.000 1.081 152 L CA 0.721 55.708 54.840 0.245 0.000 0.840 152 L CB -0.464 41.678 42.059 0.139 0.000 1.002 152 L HN 0.072 nan 8.230 nan 0.000 0.468 153 R N 0.499 121.232 120.500 0.388 0.000 2.640 153 R HA 0.118 4.457 4.340 -0.002 0.000 0.270 153 R C -0.704 175.863 176.300 0.444 0.000 1.024 153 R CA 0.388 56.692 56.100 0.340 0.000 1.085 153 R CB 0.202 30.615 30.300 0.189 0.000 0.963 153 R HN 0.133 nan 8.270 nan 0.000 0.426 154 H N 0.198 119.371 119.070 0.172 0.000 2.930 154 H HA 0.242 4.797 4.556 -0.003 0.000 0.371 154 H C -1.101 174.243 175.328 0.025 0.000 1.169 154 H CA -0.846 55.291 56.048 0.148 0.000 1.157 154 H CB 1.317 31.242 29.762 0.272 0.000 1.789 154 H HN 0.300 nan 8.280 nan 0.000 0.547 155 L N 3.656 124.963 121.223 0.139 0.000 2.361 155 L HA 0.381 4.720 4.340 -0.002 0.000 0.278 155 L C -0.737 176.149 176.870 0.026 0.000 1.113 155 L CA -0.116 54.798 54.840 0.123 0.000 0.849 155 L CB -0.592 41.581 42.059 0.190 0.000 1.155 155 L HN 0.586 nan 8.230 nan 0.000 0.452 156 I N 2.132 122.629 120.570 -0.122 0.000 3.067 156 I HA 0.978 5.146 4.170 -0.002 0.000 0.312 156 I C -0.344 175.607 176.117 -0.277 0.000 1.073 156 I CA -0.443 60.620 61.300 -0.394 0.000 1.016 156 I CB 2.110 39.651 38.000 -0.765 0.000 1.227 156 I HN 0.613 nan 8.210 nan 0.000 0.456 157 S N 1.109 116.530 115.700 -0.466 0.000 2.565 157 S HA 0.894 5.363 4.470 -0.002 0.000 0.269 157 S C -0.871 173.427 174.600 -0.504 0.000 1.153 157 S CA -0.248 57.590 58.200 -0.603 0.000 0.835 157 S CB 1.224 63.850 63.200 -0.957 0.000 1.122 157 S HN 1.829 nan 8.310 nan 0.000 0.462 158 V N -1.245 118.384 119.914 -0.475 0.000 3.102 158 V HA 0.720 4.838 4.120 -0.002 0.000 0.312 158 V C -0.283 175.626 176.094 -0.309 0.000 1.135 158 V CA -1.307 60.798 62.300 -0.326 0.000 1.022 158 V CB 1.504 33.187 31.823 -0.233 0.000 1.056 158 V HN 1.257 nan 8.190 nan 0.000 0.436 159 K N 1.428 121.701 120.400 -0.213 0.000 2.401 159 K HA 0.301 4.620 4.320 -0.002 0.000 0.278 159 K C -0.352 176.186 176.600 -0.102 0.000 1.018 159 K CA -0.524 55.669 56.287 -0.157 0.000 0.981 159 K CB 0.835 33.273 32.500 -0.102 0.000 0.933 159 K HN 0.755 nan 8.250 nan 0.000 0.477 160 L N 4.827 126.002 121.223 -0.080 0.000 2.559 160 L HA 0.095 4.434 4.340 -0.002 0.000 0.274 160 L C 1.037 177.895 176.870 -0.019 0.000 1.205 160 L CA 2.197 57.012 54.840 -0.042 0.000 0.907 160 L CB 0.269 42.298 42.059 -0.050 0.000 1.153 160 L HN 1.013 nan 8.230 nan 0.000 0.490 161 G N 2.694 111.492 108.800 -0.002 0.000 2.253 161 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.209 161 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.209 161 G C 0.276 175.180 174.900 0.006 0.000 0.997 161 G CA -0.173 44.930 45.100 0.005 0.000 0.640 161 G HN 0.535 nan 8.290 nan 0.000 0.496 162 K N 0.820 121.215 120.400 -0.008 0.000 2.098 162 K HA 0.593 4.912 4.320 -0.002 0.000 0.261 162 K C 0.390 176.986 176.600 -0.007 0.000 0.987 162 K CA -0.815 55.456 56.287 -0.027 0.000 0.916 162 K CB 1.353 33.815 32.500 -0.064 0.000 1.039 162 K HN 0.132 nan 8.250 nan 0.000 0.455 163 I N 3.636 124.194 120.570 -0.020 0.000 2.416 163 I HA 0.127 4.295 4.170 -0.002 0.000 0.288 163 I C -2.009 174.068 176.117 -0.066 0.000 1.051 163 I CA -2.839 58.461 61.300 -0.000 0.000 1.375 163 I CB 0.389 38.398 38.000 0.014 0.000 1.407 163 I HN 0.112 nan 8.210 nan 0.000 0.516 164 P HA 0.096 nan 4.420 nan 0.000 0.256 164 P C -0.087 177.121 177.300 -0.154 0.000 1.688 164 P CA -0.052 62.939 63.100 -0.181 0.000 1.162 164 P CB -0.163 31.371 31.700 -0.277 0.000 1.870 165 T N -2.218 112.261 114.554 -0.124 0.000 2.884 165 T HA 0.225 4.573 4.350 -0.002 0.000 0.277 165 T C 1.418 176.076 174.700 -0.071 0.000 0.976 165 T CA -0.735 61.309 62.100 -0.094 0.000 0.956 165 T CB 0.362 69.180 68.868 -0.083 0.000 1.113 165 T HN -0.109 nan 8.240 nan 0.000 0.554 166 V N 1.158 121.055 119.914 -0.028 0.000 2.278 166 V HA -0.197 3.922 4.120 -0.002 0.000 0.251 166 V C 2.704 178.808 176.094 0.016 0.000 1.062 166 V CA 2.251 64.564 62.300 0.022 0.000 1.038 166 V CB -0.922 30.910 31.823 0.015 0.000 0.646 166 V HN 0.923 nan 8.190 nan 0.000 0.447 167 E N -0.557 119.627 120.200 -0.026 0.000 2.190 167 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 167 E C 1.968 178.535 176.600 -0.055 0.000 0.978 167 E CA 0.864 57.242 56.400 -0.036 0.000 0.839 167 E CB -0.162 29.510 29.700 -0.046 0.000 0.787 167 E HN 0.698 nan 8.360 nan 0.000 0.473 168 N N 0.459 119.113 118.700 -0.078 0.000 2.270 168 N HA -0.026 4.712 4.740 -0.002 0.000 0.181 168 N C 0.284 175.712 175.510 -0.136 0.000 1.016 168 N CA 0.085 53.074 53.050 -0.102 0.000 0.870 168 N CB 0.290 38.711 38.487 -0.111 0.000 0.979 168 N HN -0.099 nan 8.380 nan 0.000 0.431 169 S N 0.713 116.321 115.700 -0.154 0.000 2.593 169 S HA 0.212 4.680 4.470 -0.002 0.000 0.269 169 S C -0.041 174.436 174.600 -0.206 0.000 1.334 169 S CA -0.198 57.853 58.200 -0.247 0.000 1.015 169 S CB 1.010 64.005 63.200 -0.341 0.000 0.912 169 S HN 0.064 nan 8.310 nan 0.000 0.541 170 I N 1.931 122.289 120.570 -0.352 0.000 2.404 170 I HA 0.360 4.528 4.170 -0.002 0.000 0.293 170 I C -0.795 175.014 176.117 -0.515 0.000 0.992 170 I CA -0.626 60.452 61.300 -0.370 0.000 1.149 170 I CB 0.806 38.437 38.000 -0.616 0.000 1.315 170 I HN 0.439 nan 8.210 nan 0.000 0.446 171 F N 4.925 124.640 119.950 -0.393 0.000 2.404 171 F HA 0.319 4.845 4.527 -0.003 0.000 0.358 171 F C 1.655 177.303 175.800 -0.253 0.000 1.120 171 F CA -0.163 57.678 58.000 -0.265 0.000 1.144 171 F CB 0.565 39.470 39.000 -0.159 0.000 1.133 171 F HN 0.422 nan 8.300 nan 0.000 0.495 172 H N 3.510 122.590 119.070 0.017 0.000 2.370 172 H HA 0.231 4.785 4.556 -0.003 0.000 0.304 172 H C 0.480 175.856 175.328 0.080 0.000 1.055 172 H CA 1.329 57.317 56.048 -0.100 0.000 1.373 172 H CB 0.392 29.962 29.762 -0.320 0.000 1.423 172 H HN 0.568 nan 8.280 nan 0.000 0.533 173 M N -1.838 117.918 119.600 0.261 0.000 2.895 173 M HA 0.593 5.071 4.480 -0.002 0.000 0.271 173 M C -1.570 174.656 176.300 -0.123 0.000 1.174 173 M CA -1.025 54.390 55.300 0.192 0.000 0.816 173 M CB 2.179 34.933 32.600 0.256 0.000 1.647 173 M HN -0.098 nan 8.290 nan 0.000 0.506 174 A N 1.454 124.036 122.820 -0.396 0.000 2.488 174 A HA 0.779 5.097 4.320 -0.002 0.000 0.249 174 A C -0.005 177.393 177.584 -0.309 0.000 1.083 174 A CA 0.384 51.996 52.037 -0.708 0.000 0.768 174 A CB -0.462 18.285 19.000 -0.422 0.000 1.017 174 A HN 1.866 nan 8.150 nan 0.000 0.496 175 A N 2.774 125.465 122.820 -0.215 0.000 2.560 175 A HA 0.534 4.853 4.320 -0.002 0.000 0.300 175 A C -0.320 177.284 177.584 0.034 0.000 1.062 175 A CA -0.323 51.617 52.037 -0.161 0.000 0.767 175 A CB 0.286 19.249 19.000 -0.062 0.000 1.288 175 A HN 1.514 nan 8.150 nan 0.000 0.396 176 W N 1.485 122.806 121.300 0.035 0.000 2.966 176 W HA 0.580 5.239 4.660 -0.002 0.000 0.406 176 W C -0.046 176.508 176.519 0.058 0.000 1.027 176 W CA 0.116 57.485 57.345 0.040 0.000 1.930 176 W CB 0.288 29.771 29.460 0.039 0.000 1.144 176 W HN 0.811 nan 8.180 nan 0.000 0.626 177 S N 0.418 116.275 115.700 0.262 0.000 2.562 177 S HA 0.668 5.137 4.470 -0.002 0.000 0.274 177 S C -0.521 174.127 174.600 0.081 0.000 1.160 177 S CA -0.051 58.288 58.200 0.230 0.000 0.933 177 S CB 1.231 64.607 63.200 0.293 0.000 1.100 177 S HN 0.320 nan 8.310 nan 0.000 0.468 178 G N 1.270 110.128 108.800 0.097 0.000 2.766 178 G HA2 0.834 4.793 3.960 -0.002 0.000 0.288 178 G HA3 0.834 4.793 3.960 -0.002 0.000 0.288 178 G C -1.121 173.717 174.900 -0.103 0.000 1.408 178 G CA -0.389 44.750 45.100 0.065 0.000 0.852 178 G HN 1.033 nan 8.290 nan 0.000 0.487 179 S N -2.256 113.385 115.700 -0.098 0.000 2.627 179 S HA 0.851 5.320 4.470 -0.002 0.000 0.268 179 S C -1.393 173.150 174.600 -0.095 0.000 1.130 179 S CA 0.466 58.465 58.200 -0.334 0.000 0.819 179 S CB 1.246 64.272 63.200 -0.290 0.000 1.100 179 S HN 2.424 nan 8.310 nan 0.000 0.465 180 A N 0.597 123.344 122.820 -0.121 0.000 2.590 180 A HA 0.775 5.094 4.320 -0.002 0.000 0.294 180 A C -0.887 176.729 177.584 0.054 0.000 1.046 180 A CA -0.137 51.814 52.037 -0.143 0.000 0.684 180 A CB 0.273 18.869 19.000 -0.673 0.000 1.279 180 A HN 2.230 nan 8.150 nan 0.000 0.415 181 c N 0.015 118.688 118.600 0.121 0.000 3.307 181 c HA 0.836 5.405 4.570 -0.002 0.000 0.333 181 c C -0.852 173.169 174.090 -0.114 0.000 1.291 181 c CA -0.729 55.673 56.329 0.121 0.000 1.273 181 c CB 1.034 43.577 42.510 0.054 0.000 1.580 181 c HN 1.191 nan 8.230 nan 0.000 0.481 182 H N 1.152 119.906 119.070 -0.527 0.000 2.469 182 H HA 0.409 4.963 4.556 -0.003 0.000 0.342 182 H C -0.452 174.674 175.328 -0.337 0.000 1.115 182 H CA 0.252 55.796 56.048 -0.840 0.000 1.204 182 H CB 2.054 30.963 29.762 -1.422 0.000 1.492 182 H HN 0.949 nan 8.280 nan 0.000 0.499 183 D N 2.249 122.380 120.400 -0.448 0.000 2.368 183 D HA 0.163 4.802 4.640 -0.002 0.000 0.218 183 D C 1.422 177.734 176.300 0.020 0.000 1.112 183 D CA 0.492 54.417 54.000 -0.125 0.000 0.834 183 D CB 0.590 41.392 40.800 0.004 0.000 0.953 183 D HN 0.884 nan 8.370 nan 0.000 0.505 184 G N 0.618 109.349 108.800 -0.115 0.000 2.313 184 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.215 184 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.215 184 G C 1.414 176.294 174.900 -0.034 0.000 1.023 184 G CA 0.066 45.210 45.100 0.073 0.000 0.626 184 G HN 0.363 nan 8.290 nan 0.000 0.503 185 R N 0.006 120.370 120.500 -0.227 0.000 2.194 185 R HA 0.482 4.821 4.340 -0.002 0.000 0.194 185 R C 0.658 176.753 176.300 -0.342 0.000 0.985 185 R CA 1.009 56.970 56.100 -0.232 0.000 1.104 185 R CB 0.511 30.654 30.300 -0.261 0.000 1.092 185 R HN 0.357 nan 8.270 nan 0.000 0.555 186 E N -0.957 118.881 120.200 -0.602 0.000 2.445 186 E HA 0.217 4.566 4.350 -0.002 0.000 0.279 186 E C -1.866 174.287 176.600 -0.746 0.000 1.018 186 E CA -0.816 55.225 56.400 -0.597 0.000 0.816 186 E CB 0.708 29.952 29.700 -0.760 0.000 1.356 186 E HN -0.048 nan 8.360 nan 0.000 0.462 187 W N 0.793 121.861 121.300 -0.387 0.000 2.365 187 W HA 0.533 5.191 4.660 -0.002 0.000 0.316 187 W C -0.187 175.971 176.519 -0.602 0.000 1.164 187 W CA -0.256 56.838 57.345 -0.419 0.000 1.204 187 W CB 1.892 31.073 29.460 -0.465 0.000 1.213 187 W HN 0.161 nan 8.180 nan 0.000 0.539 188 T N 3.278 117.677 114.554 -0.258 0.000 2.792 188 T HA 0.410 4.759 4.350 -0.002 0.000 0.280 188 T C -1.336 173.156 174.700 -0.348 0.000 0.990 188 T CA -0.530 61.485 62.100 -0.141 0.000 0.960 188 T CB 0.405 69.288 68.868 0.024 0.000 0.939 188 T HN 0.052 nan 8.240 nan 0.000 0.439 189 Y N 2.093 122.419 120.300 0.043 0.000 2.393 189 Y HA 0.701 5.250 4.550 -0.002 0.000 0.341 189 Y C -0.136 175.750 175.900 -0.023 0.000 0.988 189 Y CA -1.338 56.730 58.100 -0.054 0.000 1.078 189 Y CB 1.129 39.516 38.460 -0.123 0.000 1.203 189 Y HN 0.462 nan 8.280 nan 0.000 0.453 190 I N 2.072 122.701 120.570 0.098 0.000 2.498 190 I HA 0.753 4.921 4.170 -0.002 0.000 0.290 190 I C 0.076 176.214 176.117 0.035 0.000 1.032 190 I CA -0.330 60.995 61.300 0.042 0.000 1.073 190 I CB 2.307 40.292 38.000 -0.026 0.000 1.251 190 I HN 0.753 nan 8.210 nan 0.000 0.426 191 G N 4.628 113.434 108.800 0.010 0.000 2.638 191 G HA2 0.704 4.662 3.960 -0.002 0.000 0.302 191 G HA3 0.704 4.662 3.960 -0.002 0.000 0.302 191 G C -1.673 173.129 174.900 -0.163 0.000 1.365 191 G CA -0.573 44.498 45.100 -0.049 0.000 0.987 191 G HN 0.321 nan 8.290 nan 0.000 0.495 192 V N 2.502 122.219 119.914 -0.329 0.000 2.448 192 V HA 0.677 4.795 4.120 -0.002 0.000 0.295 192 V C -0.823 174.549 176.094 -1.203 0.000 1.025 192 V CA -0.681 61.251 62.300 -0.613 0.000 0.859 192 V CB 1.379 32.818 31.823 -0.641 0.000 0.988 192 V HN 1.004 nan 8.190 nan 0.000 0.431 193 D N 2.472 122.296 120.400 -0.959 0.000 2.812 193 D HA 0.833 5.471 4.640 -0.002 0.000 0.318 193 D C -0.024 176.099 176.300 -0.295 0.000 1.234 193 D CA -0.027 53.390 54.000 -0.971 0.000 0.989 193 D CB 1.687 42.204 40.800 -0.471 0.000 1.442 193 D HN 1.220 nan 8.370 nan 0.000 0.537 194 G N -0.900 107.939 108.800 0.064 0.000 2.423 194 G HA2 0.204 4.163 3.960 -0.002 0.000 0.684 194 G HA3 0.204 4.163 3.960 -0.002 0.000 0.684 194 G C -2.977 172.093 174.900 0.284 0.000 1.309 194 G CA -0.529 44.650 45.100 0.132 0.000 0.950 194 G HN 0.668 nan 8.290 nan 0.000 0.587 195 P HA 0.264 nan 4.420 nan 0.000 0.272 195 P C 0.069 177.478 177.300 0.181 0.000 1.223 195 P CA 0.029 63.222 63.100 0.155 0.000 0.784 195 P CB 0.752 32.501 31.700 0.081 0.000 0.923 196 D N 0.761 121.225 120.400 0.105 0.000 2.133 196 D HA -0.150 4.488 4.640 -0.002 0.000 0.195 196 D C 1.859 178.196 176.300 0.061 0.000 0.997 196 D CA 2.047 56.082 54.000 0.057 0.000 0.840 196 D CB -0.564 40.214 40.800 -0.037 0.000 0.947 196 D HN 0.466 nan 8.370 nan 0.000 0.452 197 S N -0.995 114.730 115.700 0.042 0.000 2.561 197 S HA -0.045 4.424 4.470 -0.002 0.000 0.225 197 S C 0.812 175.430 174.600 0.029 0.000 0.977 197 S CA 0.138 58.352 58.200 0.024 0.000 0.926 197 S CB 0.106 63.314 63.200 0.013 0.000 0.769 197 S HN 0.092 nan 8.310 nan 0.000 0.533 198 N N 0.495 119.228 118.700 0.054 0.000 2.805 198 N HA 0.443 5.182 4.740 -0.002 0.000 0.216 198 N C -0.584 174.964 175.510 0.063 0.000 1.447 198 N CA 0.226 53.298 53.050 0.037 0.000 0.785 198 N CB 0.560 39.051 38.487 0.007 0.000 1.458 198 N HN 0.359 nan 8.380 nan 0.000 0.547 199 A N 0.465 123.348 122.820 0.105 0.000 2.249 199 A HA 0.779 5.097 4.320 -0.002 0.000 0.281 199 A C -0.726 176.882 177.584 0.039 0.000 1.127 199 A CA -0.291 51.812 52.037 0.111 0.000 0.833 199 A CB 0.523 19.668 19.000 0.241 0.000 1.140 199 A HN 0.455 nan 8.150 nan 0.000 0.502 200 L N 0.005 121.206 121.223 -0.038 0.000 2.470 200 L HA 0.453 4.792 4.340 -0.002 0.000 0.268 200 L C -1.223 175.616 176.870 -0.051 0.000 0.964 200 L CA -0.341 54.499 54.840 0.000 0.000 0.839 200 L CB 1.712 43.777 42.059 0.010 0.000 1.276 200 L HN 0.562 nan 8.230 nan 0.000 0.403 201 I N 4.474 125.066 120.570 0.036 0.000 2.452 201 I HA 0.229 4.397 4.170 -0.002 0.000 0.287 201 I C 0.021 176.158 176.117 0.034 0.000 1.079 201 I CA -0.047 61.262 61.300 0.015 0.000 1.387 201 I CB 0.691 38.733 38.000 0.070 0.000 1.404 201 I HN 0.607 nan 8.210 nan 0.000 0.522 202 K N 7.266 127.675 120.400 0.015 0.000 2.345 202 K HA 0.663 4.982 4.320 -0.002 0.000 0.255 202 K C -0.902 175.755 176.600 0.096 0.000 0.934 202 K CA -0.593 55.736 56.287 0.070 0.000 0.801 202 K CB 2.558 35.104 32.500 0.076 0.000 1.137 202 K HN 0.410 nan 8.250 nan 0.000 0.424 203 I N 2.384 123.025 120.570 0.118 0.000 2.433 203 I HA 0.358 4.527 4.170 -0.002 0.000 0.292 203 I C -0.465 175.737 176.117 0.140 0.000 1.001 203 I CA -0.772 60.591 61.300 0.104 0.000 1.119 203 I CB 1.824 39.855 38.000 0.052 0.000 1.289 203 I HN 0.393 nan 8.210 nan 0.000 0.438 204 K N 5.001 125.485 120.400 0.139 0.000 2.316 204 K HA 0.440 4.759 4.320 -0.002 0.000 0.251 204 K C -1.946 174.785 176.600 0.217 0.000 0.934 204 K CA -0.696 55.643 56.287 0.086 0.000 0.802 204 K CB 2.064 34.544 32.500 -0.034 0.000 1.171 204 K HN 0.482 nan 8.250 nan 0.000 0.426 205 Y N 3.391 123.708 120.300 0.028 0.000 2.363 205 Y HA 0.339 4.887 4.550 -0.003 0.000 0.325 205 Y C 0.394 176.344 175.900 0.083 0.000 0.984 205 Y CA 0.558 58.677 58.100 0.032 0.000 1.248 205 Y CB 1.117 39.584 38.460 0.013 0.000 1.116 205 Y HN 0.989 nan 8.280 nan 0.000 0.470 206 G N 4.734 113.495 108.800 -0.064 0.000 2.591 206 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.298 206 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.298 206 G C 0.884 175.855 174.900 0.118 0.000 1.195 206 G CA 0.678 45.809 45.100 0.052 0.000 0.989 206 G HN 0.527 nan 8.290 nan 0.000 0.551 207 E N 1.411 121.640 120.200 0.049 0.000 2.371 207 E HA 0.330 4.678 4.350 -0.002 0.000 0.194 207 E C 1.509 178.058 176.600 -0.085 0.000 1.012 207 E CA 0.891 57.292 56.400 0.002 0.000 0.860 207 E CB -0.024 29.698 29.700 0.038 0.000 0.811 207 E HN 0.920 nan 8.360 nan 0.000 0.502 208 A N 1.058 123.859 122.820 -0.030 0.000 2.289 208 A HA 0.368 4.687 4.320 -0.002 0.000 0.298 208 A C -0.938 176.606 177.584 -0.067 0.000 1.208 208 A CA -0.428 51.609 52.037 0.001 0.000 0.845 208 A CB -0.066 18.995 19.000 0.102 0.000 1.125 208 A HN -0.030 nan 8.150 nan 0.000 0.517 209 Y N 1.950 122.325 120.300 0.124 0.000 2.496 209 Y HA 0.231 4.780 4.550 -0.002 0.000 0.334 209 Y C 1.763 177.720 175.900 0.095 0.000 1.080 209 Y CA 1.046 59.211 58.100 0.109 0.000 1.355 209 Y CB 0.932 39.441 38.460 0.081 0.000 1.193 209 Y HN 0.798 nan 8.280 nan 0.000 0.523 210 T N -2.482 112.180 114.554 0.180 0.000 2.954 210 T HA 0.249 4.598 4.350 -0.002 0.000 0.252 210 T C -0.068 174.682 174.700 0.083 0.000 0.983 210 T CA 0.094 62.262 62.100 0.114 0.000 0.941 210 T CB 0.558 69.472 68.868 0.077 0.000 1.141 210 T HN 0.475 nan 8.240 nan 0.000 0.500 211 D N 0.390 120.845 120.400 0.091 0.000 2.725 211 D HA 0.511 5.150 4.640 -0.002 0.000 0.292 211 D C -1.390 174.955 176.300 0.075 0.000 1.288 211 D CA -0.012 54.024 54.000 0.061 0.000 0.784 211 D CB 1.987 42.802 40.800 0.025 0.000 1.308 211 D HN 0.346 nan 8.370 nan 0.000 0.429 212 T N -2.041 112.547 114.554 0.058 0.000 2.816 212 T HA 0.692 5.040 4.350 -0.002 0.000 0.299 212 T C -1.530 173.213 174.700 0.071 0.000 1.230 212 T CA -0.693 61.451 62.100 0.073 0.000 1.007 212 T CB 1.661 70.580 68.868 0.086 0.000 1.289 212 T HN 0.372 nan 8.240 nan 0.000 0.508 213 Y N -0.240 120.020 120.300 -0.066 0.000 2.534 213 Y HA 0.576 5.125 4.550 -0.002 0.000 0.345 213 Y C -0.638 175.266 175.900 0.007 0.000 1.031 213 Y CA -0.767 57.264 58.100 -0.116 0.000 1.022 213 Y CB 1.885 40.312 38.460 -0.055 0.000 1.292 213 Y HN 0.957 nan 8.280 nan 0.000 0.459 214 H N 1.311 120.205 119.070 -0.294 0.000 2.496 214 H HA 0.367 4.921 4.556 -0.002 0.000 0.342 214 H C -0.427 174.873 175.328 -0.046 0.000 1.170 214 H CA -1.043 54.922 56.048 -0.140 0.000 1.274 214 H CB 1.714 31.377 29.762 -0.165 0.000 1.538 214 H HN 0.551 nan 8.280 nan 0.000 0.542 215 S N 1.529 117.307 115.700 0.131 0.000 2.525 215 S HA -0.063 4.405 4.470 -0.002 0.000 0.285 215 S C 0.364 175.007 174.600 0.072 0.000 1.283 215 S CA -0.207 58.018 58.200 0.042 0.000 1.072 215 S CB -0.108 63.095 63.200 0.004 0.000 0.867 215 S HN 0.653 nan 8.310 nan 0.000 0.492 216 Y N 2.860 123.194 120.300 0.057 0.000 2.467 216 Y HA 0.682 5.231 4.550 -0.002 0.000 0.250 216 Y C 0.974 176.902 175.900 0.047 0.000 1.155 216 Y CA -0.008 58.119 58.100 0.045 0.000 1.249 216 Y CB -0.094 38.404 38.460 0.064 0.000 1.146 216 Y HN 0.601 nan 8.280 nan 0.000 0.524 217 A N 0.022 122.764 122.820 -0.131 0.000 2.674 217 A HA 0.229 4.548 4.320 -0.002 0.000 0.274 217 A C 0.266 177.810 177.584 -0.068 0.000 1.065 217 A CA -0.376 51.624 52.037 -0.063 0.000 0.978 217 A CB -0.766 18.160 19.000 -0.123 0.000 1.242 217 A HN 0.373 nan 8.150 nan 0.000 0.583 218 N N 1.208 119.867 118.700 -0.067 0.000 2.702 218 N HA -0.204 4.535 4.740 -0.002 0.000 0.261 218 N C -0.481 175.011 175.510 -0.030 0.000 0.965 218 N CA 1.202 54.231 53.050 -0.035 0.000 0.795 218 N CB -0.755 37.727 38.487 -0.008 0.000 0.909 218 N HN 0.467 nan 8.380 nan 0.000 0.546 219 N N 0.875 119.543 118.700 -0.053 0.000 2.751 219 N HA 0.228 4.966 4.740 -0.002 0.000 0.238 219 N C -0.950 174.537 175.510 -0.038 0.000 1.351 219 N CA -0.472 52.555 53.050 -0.038 0.000 0.751 219 N CB 0.147 38.610 38.487 -0.040 0.000 1.342 219 N HN 0.282 nan 8.380 nan 0.000 0.540 220 I N 1.030 121.606 120.570 0.010 0.000 7.627 220 I HA -0.332 3.836 4.170 -0.002 0.000 0.126 220 I C -0.057 176.122 176.117 0.104 0.000 1.803 220 I CA 0.094 61.441 61.300 0.079 0.000 2.130 220 I CB -0.675 37.315 38.000 -0.017 0.000 3.611 220 I HN 0.370 nan 8.210 nan 0.000 0.197 221 L N 7.413 128.705 121.223 0.115 0.000 2.490 221 L HA 0.406 4.745 4.340 -0.002 0.000 0.274 221 L C 0.753 177.720 176.870 0.162 0.000 1.201 221 L CA 0.782 55.642 54.840 0.034 0.000 0.869 221 L CB 0.314 42.386 42.059 0.021 0.000 1.123 221 L HN 0.586 nan 8.230 nan 0.000 0.484 222 R N 2.242 122.797 120.500 0.093 0.000 2.733 222 R HA 0.645 4.984 4.340 -0.002 0.000 0.272 222 R C -1.120 175.197 176.300 0.029 0.000 1.029 222 R CA -0.729 55.459 56.100 0.146 0.000 0.888 222 R CB 1.268 31.704 30.300 0.227 0.000 1.251 222 R HN 0.556 nan 8.270 nan 0.000 0.464 223 T N -1.415 113.150 114.554 0.019 0.000 2.604 223 T HA 0.189 4.537 4.350 -0.002 0.000 0.267 223 T C 0.667 175.337 174.700 -0.051 0.000 0.923 223 T CA -0.377 61.688 62.100 -0.059 0.000 1.077 223 T CB 1.574 70.386 68.868 -0.093 0.000 1.392 223 T HN 0.630 nan 8.240 nan 0.000 0.531 224 Q N 0.153 119.887 119.800 -0.111 0.000 2.061 224 Q HA -0.084 4.255 4.340 -0.002 0.000 0.204 224 Q C -0.187 175.752 176.000 -0.102 0.000 0.984 224 Q CA 1.613 57.347 55.803 -0.115 0.000 0.846 224 Q CB -0.011 28.628 28.738 -0.164 0.000 0.902 224 Q HN 0.616 nan 8.270 nan 0.000 0.421 225 E N -0.402 119.686 120.200 -0.187 0.000 2.759 225 E HA -0.138 4.211 4.350 -0.002 0.000 0.280 225 E C -0.791 175.561 176.600 -0.413 0.000 1.009 225 E CA 1.102 57.407 56.400 -0.158 0.000 0.849 225 E CB -2.222 27.593 29.700 0.192 0.000 1.415 225 E HN 0.464 nan 8.360 nan 0.000 0.412 226 S N -2.575 112.649 115.700 -0.794 0.000 2.615 226 S HA 0.782 5.250 4.470 -0.002 0.000 0.269 226 S C -0.122 174.026 174.600 -0.754 0.000 1.161 226 S CA -0.656 57.109 58.200 -0.724 0.000 0.817 226 S CB 1.875 65.033 63.200 -0.069 0.000 1.131 226 S HN 0.701 nan 8.310 nan 0.000 0.467 227 A N 0.611 123.268 122.820 -0.272 0.000 2.531 227 A HA 0.464 4.782 4.320 -0.002 0.000 0.236 227 A C 0.970 178.527 177.584 -0.044 0.000 1.062 227 A CA 0.007 52.030 52.037 -0.023 0.000 0.760 227 A CB -1.372 17.769 19.000 0.235 0.000 0.995 227 A HN 1.680 nan 8.150 nan 0.000 0.501 228 c N 1.417 119.997 118.600 -0.032 0.000 2.411 228 c HA 0.720 5.288 4.570 -0.002 0.000 0.358 228 c C 0.210 174.326 174.090 0.043 0.000 1.349 228 c CA -1.202 55.121 56.329 -0.009 0.000 2.326 228 c CB -0.125 42.367 42.510 -0.030 0.000 2.166 228 c HN 0.841 nan 8.230 nan 0.000 0.609 229 N N -0.891 117.836 118.700 0.046 0.000 2.461 229 N HA 0.531 5.269 4.740 -0.002 0.000 0.284 229 N C -1.422 174.242 175.510 0.256 0.000 1.049 229 N CA -0.191 52.908 53.050 0.081 0.000 0.889 229 N CB 1.268 39.569 38.487 -0.311 0.000 1.365 229 N HN 0.807 nan 8.380 nan 0.000 0.499 230 c N 2.206 120.994 118.600 0.315 0.000 2.382 230 c HA 0.665 5.234 4.570 -0.002 0.000 0.327 230 c C 0.065 174.221 174.090 0.110 0.000 1.250 230 c CA -0.945 55.494 56.329 0.183 0.000 1.707 230 c CB -0.267 42.237 42.510 -0.010 0.000 2.272 230 c HN 0.708 nan 8.230 nan 0.000 0.506 231 I N 1.948 122.494 120.570 -0.041 0.000 2.534 231 I HA 0.561 4.729 4.170 -0.002 0.000 0.288 231 I C 0.801 176.574 176.117 -0.573 0.000 1.077 231 I CA 0.485 61.526 61.300 -0.432 0.000 1.051 231 I CB 1.357 39.162 38.000 -0.325 0.000 1.234 231 I HN 0.954 nan 8.210 nan 0.000 0.425 232 G N 4.524 112.692 108.800 -1.054 0.000 2.212 232 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.267 232 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.267 232 G C 1.051 175.275 174.900 -1.127 0.000 1.002 232 G CA 0.530 45.125 45.100 -0.841 0.000 0.729 232 G HN 2.027 nan 8.290 nan 0.000 0.517 233 G N -1.529 106.603 108.800 -1.114 0.000 2.194 233 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.236 233 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.236 233 G C -0.140 174.285 174.900 -0.793 0.000 0.987 233 G CA 0.483 44.661 45.100 -1.537 0.000 0.635 233 G HN 0.858 nan 8.290 nan 0.000 0.520 234 D N 0.737 120.829 120.400 -0.513 0.000 2.274 234 D HA 0.526 5.165 4.640 -0.002 0.000 0.239 234 D C 0.115 176.264 176.300 -0.252 0.000 1.104 234 D CA 0.013 53.785 54.000 -0.379 0.000 0.840 234 D CB 1.311 41.941 40.800 -0.283 0.000 1.100 234 D HN 0.196 nan 8.370 nan 0.000 0.477 235 c N 3.161 121.581 118.600 -0.299 0.000 2.303 235 c HA 0.387 4.956 4.570 -0.002 0.000 0.326 235 c C -0.218 173.727 174.090 -0.241 0.000 1.285 235 c CA -0.824 55.421 56.329 -0.140 0.000 1.675 235 c CB -0.864 41.574 42.510 -0.119 0.000 2.289 235 c HN 0.472 nan 8.230 nan 0.000 0.512 236 Y N 2.498 122.769 120.300 -0.048 0.000 2.361 236 Y HA 0.712 5.260 4.550 -0.003 0.000 0.332 236 Y C -0.008 175.899 175.900 0.012 0.000 1.101 236 Y CA -0.758 57.332 58.100 -0.017 0.000 1.137 236 Y CB 1.171 39.601 38.460 -0.049 0.000 1.207 236 Y HN 0.528 nan 8.280 nan 0.000 0.463 237 L N 4.599 125.924 121.223 0.169 0.000 2.470 237 L HA 0.474 4.813 4.340 -0.002 0.000 0.268 237 L C -1.130 175.659 176.870 -0.135 0.000 0.964 237 L CA -0.787 54.065 54.840 0.020 0.000 0.839 237 L CB 1.755 43.760 42.059 -0.091 0.000 1.276 237 L HN 0.717 nan 8.230 nan 0.000 0.403 238 M N 6.396 125.790 119.600 -0.342 0.000 2.211 238 M HA 0.508 4.987 4.480 -0.002 0.000 0.356 238 M C -0.951 175.070 176.300 -0.466 0.000 1.216 238 M CA -0.285 54.487 55.300 -0.881 0.000 1.134 238 M CB 0.593 32.724 32.600 -0.782 0.000 1.564 238 M HN 0.708 nan 8.290 nan 0.000 0.463 239 I N 1.063 121.367 120.570 -0.445 0.000 2.934 239 I HA 0.805 4.974 4.170 -0.002 0.000 0.306 239 I C -0.821 175.205 176.117 -0.151 0.000 1.110 239 I CA -0.587 60.575 61.300 -0.230 0.000 1.019 239 I CB 2.501 40.385 38.000 -0.194 0.000 1.227 239 I HN 0.645 nan 8.210 nan 0.000 0.434 240 T N 0.991 115.505 114.554 -0.067 0.000 2.792 240 T HA 0.513 4.862 4.350 -0.002 0.000 0.303 240 T C -2.188 172.428 174.700 -0.140 0.000 1.310 240 T CA -0.254 61.822 62.100 -0.040 0.000 1.007 240 T CB 1.896 70.707 68.868 -0.095 0.000 1.335 240 T HN 0.950 nan 8.240 nan 0.000 0.504 241 D N -0.611 119.638 120.400 -0.251 0.000 2.836 241 D HA 0.605 5.243 4.640 -0.002 0.000 0.215 241 D C -0.388 175.752 176.300 -0.266 0.000 1.255 241 D CA 1.017 54.788 54.000 -0.382 0.000 0.822 241 D CB 1.561 41.798 40.800 -0.938 0.000 1.656 241 D HN 1.136 nan 8.370 nan 0.000 0.511 242 G N 0.698 109.393 108.800 -0.174 0.000 2.361 242 G HA2 0.334 4.293 3.960 -0.002 0.000 0.331 242 G HA3 0.334 4.293 3.960 -0.002 0.000 0.331 242 G C -1.051 173.805 174.900 -0.074 0.000 1.324 242 G CA -0.213 44.822 45.100 -0.110 0.000 0.984 242 G HN 0.531 nan 8.290 nan 0.000 0.586 243 S N -0.424 115.258 115.700 -0.029 0.000 2.549 243 S HA 0.497 4.965 4.470 -0.002 0.000 0.283 243 S C 1.711 176.351 174.600 0.067 0.000 1.320 243 S CA 0.929 59.133 58.200 0.008 0.000 1.058 243 S CB 0.921 64.134 63.200 0.021 0.000 0.882 243 S HN 2.046 nan 8.310 nan 0.000 0.498 244 A N 3.820 126.678 122.820 0.062 0.000 2.172 244 A HA 0.075 4.393 4.320 -0.002 0.000 0.216 244 A C 1.666 179.269 177.584 0.032 0.000 1.154 244 A CA 1.256 53.355 52.037 0.105 0.000 0.701 244 A CB -0.252 18.769 19.000 0.036 0.000 0.789 244 A HN 0.784 nan 8.150 nan 0.000 0.465 245 S N -1.683 114.015 115.700 -0.004 0.000 2.629 245 S HA 0.482 4.950 4.470 -0.002 0.000 0.236 245 S C 0.807 175.354 174.600 -0.087 0.000 1.010 245 S CA 0.080 58.232 58.200 -0.079 0.000 0.981 245 S CB 0.690 63.861 63.200 -0.047 0.000 0.919 245 S HN 0.761 nan 8.310 nan 0.000 0.514 246 G N 1.190 109.986 108.800 -0.006 0.000 3.100 246 G HA2 0.613 4.572 3.960 -0.002 0.000 0.174 246 G HA3 0.613 4.572 3.960 -0.002 0.000 0.174 246 G C -1.177 173.824 174.900 0.169 0.000 1.136 246 G CA -0.823 44.314 45.100 0.062 0.000 0.881 246 G HN 0.237 nan 8.290 nan 0.000 0.616 247 I N 1.770 122.440 120.570 0.168 0.000 2.416 247 I HA 0.371 4.540 4.170 -0.002 0.000 0.288 247 I C -0.387 175.723 176.117 -0.012 0.000 1.051 247 I CA 0.155 61.543 61.300 0.147 0.000 1.375 247 I CB 1.543 39.624 38.000 0.135 0.000 1.407 247 I HN 0.109 nan 8.210 nan 0.000 0.516 248 S N 6.134 121.730 115.700 -0.174 0.000 2.721 248 S HA 0.322 4.791 4.470 -0.002 0.000 0.264 248 S C -0.625 173.881 174.600 -0.157 0.000 1.161 248 S CA -0.955 57.067 58.200 -0.296 0.000 1.113 248 S CB 0.858 63.633 63.200 -0.708 0.000 1.079 248 S HN 0.435 nan 8.310 nan 0.000 0.479 249 K N 2.159 122.567 120.400 0.013 0.000 2.264 249 K HA 0.366 4.685 4.320 -0.002 0.000 0.277 249 K C 0.565 177.221 176.600 0.093 0.000 1.067 249 K CA -0.555 55.773 56.287 0.069 0.000 0.900 249 K CB 0.478 33.048 32.500 0.115 0.000 1.124 249 K HN 0.791 nan 8.250 nan 0.000 0.469 250 C N 2.020 121.331 119.300 0.017 0.000 2.563 250 C HA 0.566 5.025 4.460 -0.002 0.000 0.358 250 C C 0.162 175.083 174.990 -0.116 0.000 1.336 250 C CA -0.801 58.191 59.018 -0.042 0.000 2.454 250 C CB 0.070 27.729 27.740 -0.134 0.000 2.448 250 C HN 0.853 nan 8.230 nan 0.000 0.670 251 R N -0.523 119.821 120.500 -0.260 0.000 2.774 251 R HA 0.689 5.028 4.340 -0.002 0.000 0.272 251 R C -1.660 174.376 176.300 -0.440 0.000 1.000 251 R CA -0.343 55.554 56.100 -0.338 0.000 0.906 251 R CB 1.500 31.444 30.300 -0.593 0.000 1.227 251 R HN 0.727 nan 8.270 nan 0.000 0.468 252 F N 1.598 121.438 119.950 -0.183 0.000 2.495 252 F HA 0.509 5.034 4.527 -0.003 0.000 0.327 252 F C -0.348 175.356 175.800 -0.160 0.000 1.103 252 F CA -0.632 57.298 58.000 -0.116 0.000 0.949 252 F CB 1.328 40.324 39.000 -0.007 0.000 1.142 252 F HN 0.026 nan 8.300 nan 0.000 0.457 253 L N 3.290 124.476 121.223 -0.062 0.000 2.325 253 L HA 0.509 4.847 4.340 -0.002 0.000 0.278 253 L C -0.337 176.440 176.870 -0.156 0.000 1.023 253 L CA -0.908 53.837 54.840 -0.159 0.000 0.811 253 L CB 1.798 43.688 42.059 -0.281 0.000 1.249 253 L HN 0.506 nan 8.230 nan 0.000 0.431 254 K N 4.071 124.316 120.400 -0.257 0.000 2.339 254 K HA 0.599 4.918 4.320 -0.002 0.000 0.264 254 K C -1.259 175.126 176.600 -0.359 0.000 0.986 254 K CA -0.403 55.564 56.287 -0.534 0.000 0.866 254 K CB 0.952 33.148 32.500 -0.507 0.000 1.103 254 K HN 0.524 nan 8.250 nan 0.000 0.441 255 I N 4.008 124.358 120.570 -0.367 0.000 2.433 255 I HA 0.419 4.588 4.170 -0.002 0.000 0.292 255 I C -0.322 175.612 176.117 -0.305 0.000 1.001 255 I CA -0.901 60.239 61.300 -0.266 0.000 1.119 255 I CB 1.916 39.793 38.000 -0.204 0.000 1.289 255 I HN 0.510 nan 8.210 nan 0.000 0.438 256 R N 5.704 126.028 120.500 -0.292 0.000 2.502 256 R HA 0.291 4.629 4.340 -0.002 0.000 0.298 256 R C -0.654 175.418 176.300 -0.379 0.000 1.018 256 R CA -0.307 55.590 56.100 -0.338 0.000 0.899 256 R CB 1.002 31.122 30.300 -0.299 0.000 1.181 256 R HN 0.740 nan 8.270 nan 0.000 0.444 257 E N 2.660 122.516 120.200 -0.573 0.000 2.389 257 E HA -0.259 4.090 4.350 -0.002 0.000 0.243 257 E C 0.465 176.457 176.600 -1.014 0.000 1.154 257 E CA 0.814 56.516 56.400 -1.165 0.000 0.723 257 E CB -1.084 28.270 29.700 -0.578 0.000 1.261 257 E HN 1.186 nan 8.360 nan 0.000 0.390 258 G N -0.084 108.339 108.800 -0.629 0.000 2.176 258 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.253 258 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.253 258 G C 0.228 175.044 174.900 -0.139 0.000 0.979 258 G CA 0.515 45.480 45.100 -0.225 0.000 0.641 258 G HN 0.279 nan 8.290 nan 0.000 0.530 259 R N -0.225 120.167 120.500 -0.179 0.000 2.445 259 R HA 0.592 4.930 4.340 -0.002 0.000 0.308 259 R C 0.339 176.566 176.300 -0.121 0.000 0.961 259 R CA -0.957 55.075 56.100 -0.112 0.000 0.862 259 R CB 1.290 31.531 30.300 -0.098 0.000 1.144 259 R HN 0.238 nan 8.270 nan 0.000 0.447 260 I N 5.537 126.058 120.570 -0.082 0.000 2.578 260 I HA -0.037 4.131 4.170 -0.002 0.000 0.286 260 I C 1.565 177.637 176.117 -0.075 0.000 1.126 260 I CA 0.504 61.754 61.300 -0.085 0.000 1.380 260 I CB 0.351 38.335 38.000 -0.027 0.000 1.408 260 I HN 0.683 nan 8.210 nan 0.000 0.532 261 I N 2.738 123.243 120.570 -0.109 0.000 3.968 261 I HA 0.350 4.519 4.170 -0.002 0.000 0.328 261 I C 0.532 176.613 176.117 -0.059 0.000 1.290 261 I CA 0.046 61.295 61.300 -0.085 0.000 1.163 261 I CB 0.059 37.992 38.000 -0.112 0.000 1.024 261 I HN 0.460 nan 8.210 nan 0.000 0.413 262 K N 1.407 121.771 120.400 -0.061 0.000 2.578 262 K HA 0.422 4.740 4.320 -0.002 0.000 0.269 262 K C -1.530 175.075 176.600 0.008 0.000 0.941 262 K CA -0.482 55.801 56.287 -0.006 0.000 0.847 262 K CB 2.286 34.785 32.500 -0.001 0.000 1.397 262 K HN 0.105 nan 8.250 nan 0.000 0.422 263 E N 3.280 123.532 120.200 0.087 0.000 2.176 263 E HA 0.390 4.739 4.350 -0.002 0.000 0.267 263 E C -0.837 175.886 176.600 0.205 0.000 0.893 263 E CA -0.603 55.853 56.400 0.094 0.000 0.761 263 E CB 1.979 31.804 29.700 0.209 0.000 1.133 263 E HN 0.331 nan 8.360 nan 0.000 0.409 264 I N 3.230 123.881 120.570 0.135 0.000 2.354 264 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 264 I C -0.892 175.331 176.117 0.176 0.000 0.989 264 I CA -0.738 60.696 61.300 0.224 0.000 1.188 264 I CB 0.726 38.849 38.000 0.205 0.000 1.342 264 I HN 0.392 nan 8.210 nan 0.000 0.457 265 F N 6.869 126.851 119.950 0.054 0.000 2.361 265 F HA 0.460 4.986 4.527 -0.003 0.000 0.364 265 F C -1.960 173.880 175.800 0.066 0.000 1.120 265 F CA -2.488 55.534 58.000 0.037 0.000 1.102 265 F CB 0.524 39.526 39.000 0.003 0.000 1.183 265 F HN 0.219 nan 8.300 nan 0.000 0.476 266 P HA 0.244 nan 4.420 nan 0.000 0.272 266 P C -0.323 177.062 177.300 0.141 0.000 1.230 266 P CA -0.193 63.010 63.100 0.171 0.000 0.788 266 P CB 0.749 32.565 31.700 0.192 0.000 0.949 267 T N 0.169 114.789 114.554 0.110 0.000 2.932 267 T HA 0.676 5.025 4.350 -0.002 0.000 0.289 267 T C 0.149 174.872 174.700 0.038 0.000 1.039 267 T CA 0.542 62.686 62.100 0.074 0.000 1.024 267 T CB 1.392 70.303 68.868 0.071 0.000 1.090 267 T HN 0.772 nan 8.240 nan 0.000 0.496 268 G N 1.836 110.637 108.800 0.001 0.000 2.408 268 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.204 268 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.204 268 G C -0.700 174.164 174.900 -0.060 0.000 1.186 268 G CA -0.785 44.276 45.100 -0.064 0.000 1.139 268 G HN 0.710 nan 8.290 nan 0.000 0.563 269 R N 1.510 121.949 120.500 -0.102 0.000 2.429 269 R HA 0.370 4.708 4.340 -0.002 0.000 0.302 269 R C 1.236 177.534 176.300 -0.002 0.000 1.268 269 R CA 0.714 56.773 56.100 -0.068 0.000 1.090 269 R CB -0.146 30.082 30.300 -0.121 0.000 1.102 269 R HN 1.322 nan 8.270 nan 0.000 0.522 270 V N 1.784 121.715 119.914 0.028 0.000 3.427 270 V HA 0.124 4.243 4.120 -0.002 0.000 0.305 270 V C 1.643 177.793 176.094 0.093 0.000 1.412 270 V CA 0.063 62.403 62.300 0.067 0.000 1.086 270 V CB 0.385 32.250 31.823 0.070 0.000 0.964 270 V HN 0.561 nan 8.190 nan 0.000 0.439 271 E N 1.526 121.792 120.200 0.110 0.000 2.118 271 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 271 E C 0.514 177.267 176.600 0.256 0.000 0.992 271 E CA 1.744 58.249 56.400 0.175 0.000 0.804 271 E CB -0.216 29.596 29.700 0.187 0.000 0.741 271 E HN 0.853 nan 8.360 nan 0.000 0.458 272 H N -0.721 118.437 119.070 0.147 0.000 3.224 272 H HA 0.302 4.857 4.556 -0.002 0.000 0.331 272 H C -1.588 173.777 175.328 0.062 0.000 1.002 272 H CA -0.264 55.839 56.048 0.092 0.000 1.473 272 H CB 1.580 31.372 29.762 0.050 0.000 1.830 272 H HN -0.112 nan 8.280 nan 0.000 0.485 273 T N 4.840 119.448 114.554 0.091 0.000 2.937 273 T HA 0.340 4.689 4.350 -0.002 0.000 0.297 273 T C -0.980 173.739 174.700 0.033 0.000 0.991 273 T CA -0.915 61.251 62.100 0.110 0.000 0.990 273 T CB 1.462 70.382 68.868 0.086 0.000 0.991 273 T HN 0.740 nan 8.240 nan 0.000 0.440 274 E N 1.183 121.431 120.200 0.081 0.000 2.449 274 E HA 0.534 4.883 4.350 -0.002 0.000 0.278 274 E C -1.069 175.542 176.600 0.019 0.000 0.992 274 E CA -1.203 55.211 56.400 0.024 0.000 0.807 274 E CB 1.141 30.878 29.700 0.062 0.000 1.350 274 E HN 0.476 nan 8.360 nan 0.000 0.462 275 E N -0.383 119.813 120.200 -0.008 0.000 2.269 275 E HA -0.214 4.135 4.350 -0.002 0.000 0.223 275 E C -0.709 175.884 176.600 -0.011 0.000 1.244 275 E CA 0.493 56.879 56.400 -0.023 0.000 0.713 275 E CB -1.900 27.762 29.700 -0.062 0.000 1.178 275 E HN 0.456 nan 8.360 nan 0.000 0.370 276 c N 0.868 119.467 118.600 -0.002 0.000 2.653 276 c HA 0.126 4.695 4.570 -0.002 0.000 0.421 276 c C 1.256 175.393 174.090 0.078 0.000 1.334 276 c CA 0.016 56.376 56.329 0.051 0.000 1.885 276 c CB 0.094 42.654 42.510 0.082 0.000 2.645 276 c HN 0.277 nan 8.230 nan 0.000 0.601 277 T N 3.531 118.173 114.554 0.146 0.000 2.756 277 T HA 0.404 4.753 4.350 -0.002 0.000 0.290 277 T C -0.151 174.713 174.700 0.273 0.000 0.985 277 T CA -0.248 61.980 62.100 0.212 0.000 0.955 277 T CB 0.285 69.326 68.868 0.289 0.000 0.930 277 T HN 0.792 nan 8.240 nan 0.000 0.451 278 c N 2.612 121.315 118.600 0.173 0.000 2.562 278 c HA 1.048 5.617 4.570 -0.002 0.000 0.332 278 c C 0.918 175.019 174.090 0.020 0.000 1.201 278 c CA -0.498 55.900 56.329 0.115 0.000 1.803 278 c CB 1.334 43.881 42.510 0.061 0.000 2.328 278 c HN 1.124 nan 8.230 nan 0.000 0.500 279 G N 0.056 108.833 108.800 -0.039 0.000 2.576 279 G HA2 0.608 4.566 3.960 -0.002 0.000 0.290 279 G HA3 0.608 4.566 3.960 -0.002 0.000 0.290 279 G C -1.760 172.989 174.900 -0.252 0.000 1.442 279 G CA -0.507 44.551 45.100 -0.070 0.000 0.792 279 G HN 0.413 nan 8.290 nan 0.000 0.491 280 F N 1.113 120.983 119.950 -0.133 0.000 2.420 280 F HA 0.520 5.046 4.527 -0.001 0.000 0.352 280 F C 1.438 176.857 175.800 -0.636 0.000 1.108 280 F CA 0.297 58.128 58.000 -0.281 0.000 1.162 280 F CB 2.067 40.976 39.000 -0.152 0.000 1.118 280 F HN 0.597 nan 8.300 nan 0.000 0.510 281 A N 2.236 124.774 122.820 -0.469 0.000 2.021 281 A HA 0.259 4.578 4.320 -0.002 0.000 0.216 281 A C 0.765 178.259 177.584 -0.150 0.000 1.163 281 A CA 1.139 52.874 52.037 -0.503 0.000 0.676 281 A CB -0.219 18.635 19.000 -0.243 0.000 0.818 281 A HN 0.714 nan 8.150 nan 0.000 0.453 282 S N -2.989 112.685 115.700 -0.042 0.000 2.683 282 S HA 0.248 4.717 4.470 -0.002 0.000 0.269 282 S C -0.114 174.491 174.600 0.008 0.000 1.165 282 S CA -0.328 57.864 58.200 -0.013 0.000 0.840 282 S CB 0.063 63.254 63.200 -0.016 0.000 1.169 282 S HN 0.024 nan 8.310 nan 0.000 0.490 283 N N 0.642 119.321 118.700 -0.034 0.000 2.519 283 N HA -0.006 4.732 4.740 -0.002 0.000 0.186 283 N C 1.109 176.622 175.510 0.005 0.000 1.062 283 N CA 1.057 54.076 53.050 -0.051 0.000 0.910 283 N CB -0.266 38.207 38.487 -0.024 0.000 0.958 283 N HN 0.691 nan 8.380 nan 0.000 0.445 284 K N -0.575 119.831 120.400 0.009 0.000 2.370 284 K HA 0.102 4.420 4.320 -0.002 0.000 0.194 284 K C -0.395 176.189 176.600 -0.026 0.000 1.070 284 K CA 0.501 56.785 56.287 -0.004 0.000 0.998 284 K CB 0.614 33.106 32.500 -0.012 0.000 0.911 284 K HN -0.145 nan 8.250 nan 0.000 0.533 285 T N 0.938 115.481 114.554 -0.017 0.000 2.886 285 T HA 0.441 4.790 4.350 -0.002 0.000 0.292 285 T C -0.755 173.875 174.700 -0.116 0.000 1.012 285 T CA -0.612 61.437 62.100 -0.085 0.000 0.982 285 T CB 1.869 70.689 68.868 -0.080 0.000 1.018 285 T HN 0.012 nan 8.240 nan 0.000 0.451 286 I N 2.514 122.926 120.570 -0.263 0.000 2.460 286 I HA 0.454 4.623 4.170 -0.002 0.000 0.298 286 I C 0.151 176.114 176.117 -0.258 0.000 0.989 286 I CA -0.662 60.401 61.300 -0.395 0.000 1.173 286 I CB 1.718 39.351 38.000 -0.612 0.000 1.338 286 I HN 0.567 nan 8.210 nan 0.000 0.456 287 E N 4.256 124.390 120.200 -0.111 0.000 2.312 287 E HA 0.591 4.939 4.350 -0.002 0.000 0.267 287 E C -1.648 174.992 176.600 0.066 0.000 0.894 287 E CA -0.669 55.702 56.400 -0.049 0.000 0.773 287 E CB 2.525 32.376 29.700 0.252 0.000 1.241 287 E HN 0.485 nan 8.360 nan 0.000 0.432 288 c N 1.533 119.974 118.600 -0.264 0.000 2.698 288 c HA 0.788 5.356 4.570 -0.002 0.000 0.309 288 c C -0.369 173.456 174.090 -0.442 0.000 1.186 288 c CA -0.751 55.529 56.329 -0.082 0.000 1.474 288 c CB 1.023 43.566 42.510 0.056 0.000 2.020 288 c HN 0.785 nan 8.230 nan 0.000 0.474 289 A N 1.613 124.308 122.820 -0.209 0.000 2.288 289 A HA 0.809 5.127 4.320 -0.002 0.000 0.320 289 A C -0.311 177.292 177.584 0.032 0.000 1.217 289 A CA -0.185 51.767 52.037 -0.142 0.000 0.840 289 A CB 0.249 19.171 19.000 -0.131 0.000 1.179 289 A HN 0.996 nan 8.150 nan 0.000 0.504 290 c N 0.734 119.364 118.600 0.050 0.000 2.871 290 c HA 0.802 5.371 4.570 -0.002 0.000 0.351 290 c C 0.337 174.456 174.090 0.048 0.000 1.338 290 c CA -0.812 55.552 56.329 0.058 0.000 1.686 290 c CB 1.592 44.148 42.510 0.076 0.000 2.135 290 c HN 0.977 nan 8.230 nan 0.000 0.476 291 R N 1.092 121.616 120.500 0.041 0.000 2.460 291 R HA 0.457 4.796 4.340 -0.002 0.000 0.303 291 R C -1.597 174.743 176.300 0.067 0.000 0.968 291 R CA -0.060 56.054 56.100 0.023 0.000 0.889 291 R CB 0.958 31.253 30.300 -0.009 0.000 1.123 291 R HN 0.838 nan 8.270 nan 0.000 0.455 292 D N 3.009 123.397 120.400 -0.019 0.000 2.453 292 D HA 0.101 4.740 4.640 -0.002 0.000 0.238 292 D C -0.187 175.893 176.300 -0.367 0.000 1.088 292 D CA -0.373 53.538 54.000 -0.149 0.000 0.854 292 D CB 1.431 42.187 40.800 -0.074 0.000 1.076 292 D HN 0.609 nan 8.370 nan 0.000 0.533 293 N N 1.409 119.699 118.700 -0.683 0.000 2.494 293 N HA -0.065 4.674 4.740 -0.002 0.000 0.182 293 N C 0.958 176.151 175.510 -0.529 0.000 1.076 293 N CA 0.896 53.657 53.050 -0.481 0.000 0.908 293 N CB 0.506 38.825 38.487 -0.280 0.000 0.967 293 N HN 0.276 nan 8.380 nan 0.000 0.449 294 S N -1.735 113.487 115.700 -0.796 0.000 2.641 294 S HA 0.133 4.601 4.470 -0.002 0.000 0.239 294 S C 0.962 175.190 174.600 -0.621 0.000 1.081 294 S CA -0.055 57.700 58.200 -0.741 0.000 0.904 294 S CB -0.183 62.377 63.200 -1.067 0.000 0.803 294 S HN 0.236 nan 8.310 nan 0.000 0.510 295 Y N 1.761 121.965 120.300 -0.160 0.000 2.535 295 Y HA 0.505 5.054 4.550 -0.002 0.000 0.266 295 Y C 1.232 177.062 175.900 -0.116 0.000 1.088 295 Y CA -0.102 57.932 58.100 -0.109 0.000 1.285 295 Y CB -0.031 38.384 38.460 -0.075 0.000 1.166 295 Y HN 0.269 nan 8.280 nan 0.000 0.525 296 T N -1.323 113.230 114.554 -0.001 0.000 2.816 296 T HA 0.696 5.044 4.350 -0.002 0.000 0.299 296 T C 0.015 174.653 174.700 -0.103 0.000 1.230 296 T CA -0.088 61.974 62.100 -0.063 0.000 1.007 296 T CB 1.550 70.391 68.868 -0.045 0.000 1.289 296 T HN -0.026 nan 8.240 nan 0.000 0.508 297 A N 1.463 124.192 122.820 -0.151 0.000 2.390 297 A HA 0.412 4.731 4.320 -0.002 0.000 0.232 297 A C 0.595 178.130 177.584 -0.083 0.000 1.233 297 A CA -0.012 51.950 52.037 -0.124 0.000 0.907 297 A CB -0.049 18.860 19.000 -0.152 0.000 0.967 297 A HN 0.640 nan 8.150 nan 0.000 0.512 298 K N 0.975 121.311 120.400 -0.106 0.000 2.218 298 K HA 0.361 4.680 4.320 -0.002 0.000 0.276 298 K C -0.355 176.246 176.600 0.002 0.000 1.022 298 K CA -0.393 55.885 56.287 -0.015 0.000 0.946 298 K CB 0.984 33.466 32.500 -0.030 0.000 1.000 298 K HN 0.256 nan 8.250 nan 0.000 0.468 299 R N 2.693 123.205 120.500 0.021 0.000 2.340 299 R HA 0.158 4.496 4.340 -0.002 0.000 0.300 299 R C -2.369 173.996 176.300 0.109 0.000 1.069 299 R CA -1.919 54.211 56.100 0.049 0.000 0.984 299 R CB 0.371 30.698 30.300 0.044 0.000 1.003 299 R HN 0.328 nan 8.270 nan 0.000 0.459 300 P HA -0.105 nan 4.420 nan 0.000 0.262 300 P C -1.122 176.321 177.300 0.239 0.000 1.182 300 P CA 0.599 63.794 63.100 0.158 0.000 0.761 300 P CB 0.264 32.042 31.700 0.130 0.000 0.795 301 F N 4.685 124.745 119.950 0.184 0.000 2.460 301 F HA 0.392 4.918 4.527 -0.002 0.000 0.341 301 F C -0.824 175.230 175.800 0.423 0.000 1.130 301 F CA -0.774 57.382 58.000 0.261 0.000 0.962 301 F CB 1.120 40.314 39.000 0.323 0.000 1.171 301 F HN -0.035 nan 8.300 nan 0.000 0.436 302 V N 6.075 125.935 119.914 -0.090 0.000 2.481 302 V HA 0.405 4.523 4.120 -0.002 0.000 0.286 302 V C -0.506 175.520 176.094 -0.113 0.000 1.042 302 V CA -0.823 61.503 62.300 0.043 0.000 0.928 302 V CB 1.636 33.465 31.823 0.011 0.000 0.986 302 V HN 0.592 nan 8.190 nan 0.000 0.462 303 K N 5.038 125.471 120.400 0.054 0.000 2.358 303 K HA 0.626 4.944 4.320 -0.002 0.000 0.260 303 K C -1.224 175.306 176.600 -0.116 0.000 0.956 303 K CA -0.524 55.714 56.287 -0.081 0.000 0.834 303 K CB 2.321 34.728 32.500 -0.155 0.000 1.102 303 K HN 0.532 nan 8.250 nan 0.000 0.431 304 L N 3.447 124.526 121.223 -0.240 0.000 2.343 304 L HA 0.355 4.694 4.340 -0.002 0.000 0.278 304 L C -0.869 175.846 176.870 -0.259 0.000 0.996 304 L CA -0.658 53.994 54.840 -0.314 0.000 0.831 304 L CB 1.235 42.941 42.059 -0.588 0.000 1.232 304 L HN 0.602 nan 8.230 nan 0.000 0.413 305 N N 4.077 122.677 118.700 -0.168 0.000 2.408 305 N HA 0.063 4.801 4.740 -0.002 0.000 0.257 305 N C 0.620 176.040 175.510 -0.149 0.000 1.064 305 N CA -0.070 52.906 53.050 -0.123 0.000 0.952 305 N CB 1.987 40.440 38.487 -0.057 0.000 1.093 305 N HN 0.587 nan 8.380 nan 0.000 0.490 306 V N 4.200 124.007 119.914 -0.178 0.000 2.809 306 V HA -0.139 3.979 4.120 -0.002 0.000 0.256 306 V C 1.796 177.882 176.094 -0.013 0.000 1.080 306 V CA 1.625 63.809 62.300 -0.194 0.000 1.102 306 V CB -0.216 31.496 31.823 -0.186 0.000 0.705 306 V HN 0.687 nan 8.190 nan 0.000 0.475 307 E N -0.133 120.063 120.200 -0.006 0.000 2.122 307 E HA -0.106 4.243 4.350 -0.002 0.000 0.190 307 E C 2.136 178.752 176.600 0.027 0.000 0.977 307 E CA 1.531 57.943 56.400 0.021 0.000 0.820 307 E CB -0.157 29.549 29.700 0.011 0.000 0.770 307 E HN 0.738 nan 8.360 nan 0.000 0.462 308 T N -1.649 112.915 114.554 0.017 0.000 3.057 308 T HA -0.003 4.346 4.350 -0.002 0.000 0.254 308 T C 0.217 174.940 174.700 0.039 0.000 1.094 308 T CA 0.057 62.171 62.100 0.024 0.000 1.088 308 T CB 0.089 68.967 68.868 0.016 0.000 0.934 308 T HN -0.119 nan 8.240 nan 0.000 0.497 309 D N 2.556 122.982 120.400 0.044 0.000 2.746 309 D HA -0.107 4.531 4.640 -0.002 0.000 0.241 309 D C -0.290 176.049 176.300 0.065 0.000 1.140 309 D CA 1.348 55.396 54.000 0.080 0.000 0.707 309 D CB -1.574 39.299 40.800 0.121 0.000 1.034 309 D HN 0.763 nan 8.370 nan 0.000 0.423 310 T N -2.570 111.998 114.554 0.023 0.000 2.900 310 T HA 0.845 5.194 4.350 -0.002 0.000 0.295 310 T C -0.399 174.294 174.700 -0.012 0.000 1.044 310 T CA -0.472 61.647 62.100 0.032 0.000 0.995 310 T CB 2.835 71.726 68.868 0.037 0.000 1.072 310 T HN 0.379 nan 8.240 nan 0.000 0.473 311 A N 1.308 124.137 122.820 0.016 0.000 2.515 311 A HA 0.841 5.159 4.320 -0.002 0.000 0.298 311 A C -0.927 176.713 177.584 0.093 0.000 1.059 311 A CA -0.816 51.213 52.037 -0.013 0.000 0.698 311 A CB 1.849 20.776 19.000 -0.122 0.000 1.289 311 A HN 0.991 nan 8.150 nan 0.000 0.404 312 E N 1.318 121.621 120.200 0.171 0.000 2.293 312 E HA 0.705 5.054 4.350 -0.002 0.000 0.270 312 E C -1.704 175.086 176.600 0.316 0.000 0.879 312 E CA -0.551 55.985 56.400 0.227 0.000 0.756 312 E CB 1.626 31.515 29.700 0.314 0.000 1.208 312 E HN 0.600 nan 8.360 nan 0.000 0.428 313 I N 3.393 124.036 120.570 0.121 0.000 2.498 313 I HA 0.552 4.721 4.170 -0.002 0.000 0.290 313 I C -0.385 175.583 176.117 -0.247 0.000 1.032 313 I CA -0.953 60.415 61.300 0.113 0.000 1.073 313 I CB 1.603 39.674 38.000 0.120 0.000 1.251 313 I HN 0.311 nan 8.210 nan 0.000 0.426 314 R N 5.177 125.410 120.500 -0.445 0.000 2.740 314 R HA 0.587 4.926 4.340 -0.002 0.000 0.273 314 R C -1.027 175.116 176.300 -0.261 0.000 0.998 314 R CA -1.079 54.603 56.100 -0.697 0.000 0.900 314 R CB 2.055 31.413 30.300 -1.569 0.000 1.223 314 R HN 0.533 nan 8.270 nan 0.000 0.466 315 L N 2.273 123.403 121.223 -0.154 0.000 2.483 315 L HA 0.213 4.552 4.340 -0.002 0.000 0.276 315 L C 0.952 177.861 176.870 0.065 0.000 1.213 315 L CA 0.227 55.066 54.840 -0.003 0.000 0.843 315 L CB 0.183 42.224 42.059 -0.032 0.000 1.107 315 L HN 0.348 nan 8.230 nan 0.000 0.487 316 M N 1.888 121.545 119.600 0.096 0.000 2.238 316 M HA -0.035 4.444 4.480 -0.002 0.000 0.350 316 M C 0.845 177.143 176.300 -0.003 0.000 1.321 316 M CA 0.090 55.399 55.300 0.015 0.000 1.097 316 M CB 0.744 33.299 32.600 -0.074 0.000 1.713 316 M HN 0.756 nan 8.290 nan 0.000 0.455 317 c N 2.313 120.900 118.600 -0.021 0.000 2.673 317 c HA 0.046 4.614 4.570 -0.002 0.000 0.264 317 c C 1.543 175.616 174.090 -0.028 0.000 1.304 317 c CA 0.188 56.514 56.329 -0.005 0.000 1.727 317 c CB -0.424 42.087 42.510 0.002 0.000 1.932 317 c HN 0.890 nan 8.230 nan 0.000 0.563 318 T N 1.313 115.803 114.554 -0.107 0.000 2.934 318 T HA -0.029 4.320 4.350 -0.002 0.000 0.306 318 T C 1.268 175.839 174.700 -0.215 0.000 1.042 318 T CA 0.795 62.790 62.100 -0.176 0.000 1.145 318 T CB 0.494 69.194 68.868 -0.279 0.000 0.982 318 T HN 0.779 nan 8.240 nan 0.000 0.544 319 E N 2.258 122.287 120.200 -0.285 0.000 2.333 319 E HA -0.062 4.286 4.350 -0.002 0.000 0.198 319 E C 0.502 176.497 176.600 -1.008 0.000 1.007 319 E CA 0.742 56.815 56.400 -0.545 0.000 0.845 319 E CB -0.227 29.283 29.700 -0.316 0.000 0.766 319 E HN 0.522 nan 8.360 nan 0.000 0.507 320 T N 2.362 116.516 114.554 -0.667 0.000 3.781 320 T HA 0.085 4.433 4.350 -0.002 0.000 0.286 320 T C -0.931 173.420 174.700 -0.583 0.000 1.277 320 T CA -0.424 61.288 62.100 -0.648 0.000 1.136 320 T CB -0.661 67.839 68.868 -0.613 0.000 1.202 320 T HN 0.084 nan 8.240 nan 0.000 0.884 321 Y N 1.584 121.749 120.300 -0.224 0.000 2.632 321 Y HA 0.105 4.654 4.550 -0.002 0.000 0.329 321 Y C 1.264 177.043 175.900 -0.200 0.000 1.174 321 Y CA -1.225 56.762 58.100 -0.189 0.000 1.469 321 Y CB -0.076 38.307 38.460 -0.127 0.000 1.242 321 Y HN 0.459 nan 8.280 nan 0.000 0.540 322 L N 1.532 122.716 121.223 -0.066 0.000 2.592 322 L HA 0.127 4.466 4.340 -0.002 0.000 0.227 322 L C 0.522 177.379 176.870 -0.022 0.000 1.127 322 L CA 0.103 54.888 54.840 -0.093 0.000 0.884 322 L CB -0.043 41.931 42.059 -0.142 0.000 1.065 322 L HN 0.551 nan 8.230 nan 0.000 0.457 323 D N -0.109 120.290 120.400 -0.002 0.000 2.387 323 D HA 0.290 4.929 4.640 -0.002 0.000 0.251 323 D C -0.386 175.907 176.300 -0.011 0.000 1.141 323 D CA 0.115 54.108 54.000 -0.011 0.000 0.987 323 D CB 1.445 42.229 40.800 -0.027 0.000 1.116 323 D HN -0.206 nan 8.370 nan 0.000 0.491 324 T N 2.660 117.198 114.554 -0.027 0.000 2.879 324 T HA 0.428 4.776 4.350 -0.002 0.000 0.290 324 T C -2.408 172.258 174.700 -0.057 0.000 0.993 324 T CA -1.109 60.968 62.100 -0.038 0.000 0.975 324 T CB 2.081 70.919 68.868 -0.049 0.000 0.981 324 T HN 0.283 nan 8.240 nan 0.000 0.439 325 P HA 0.375 nan 4.420 nan 0.000 0.273 325 P C -0.812 176.466 177.300 -0.037 0.000 1.250 325 P CA -0.555 62.517 63.100 -0.047 0.000 0.793 325 P CB 0.944 32.613 31.700 -0.052 0.000 1.011 326 R N -0.738 119.752 120.500 -0.018 0.000 2.663 326 R HA 0.591 4.929 4.340 -0.002 0.000 0.267 326 R C -2.994 173.318 176.300 0.019 0.000 1.038 326 R CA -1.990 54.111 56.100 0.001 0.000 0.886 326 R CB 1.049 31.393 30.300 0.073 0.000 1.249 326 R HN 0.215 nan 8.270 nan 0.000 0.463 327 P HA 0.099 nan 4.420 nan 0.000 0.279 327 P C -0.875 176.511 177.300 0.144 0.000 1.282 327 P CA -0.278 62.850 63.100 0.046 0.000 0.788 327 P CB 0.428 32.121 31.700 -0.011 0.000 1.139 328 D N 0.176 120.639 120.400 0.106 0.000 2.423 328 D HA 0.055 4.694 4.640 -0.002 0.000 0.238 328 D C -0.048 176.333 176.300 0.134 0.000 1.142 328 D CA 0.586 54.638 54.000 0.085 0.000 0.884 328 D CB -0.196 40.630 40.800 0.044 0.000 1.199 328 D HN 0.235 nan 8.370 nan 0.000 0.438 329 D N 0.064 120.449 120.400 -0.024 0.000 2.493 329 D HA 0.273 4.912 4.640 -0.002 0.000 0.240 329 D C 1.554 177.777 176.300 -0.128 0.000 1.142 329 D CA 0.966 54.818 54.000 -0.246 0.000 0.872 329 D CB 0.510 41.152 40.800 -0.262 0.000 1.173 329 D HN 0.583 nan 8.370 nan 0.000 0.467 330 G N 1.772 110.453 108.800 -0.198 0.000 2.189 330 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.267 330 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.267 330 G C 1.101 176.077 174.900 0.127 0.000 0.975 330 G CA 0.955 46.052 45.100 -0.004 0.000 0.644 330 G HN 0.609 nan 8.290 nan 0.000 0.537 331 S N -0.793 115.031 115.700 0.207 0.000 2.562 331 S HA 0.361 4.830 4.470 -0.002 0.000 0.221 331 S C 1.018 175.664 174.600 0.077 0.000 0.975 331 S CA 0.274 58.544 58.200 0.116 0.000 0.918 331 S CB 0.115 63.368 63.200 0.088 0.000 0.772 331 S HN 0.527 nan 8.310 nan 0.000 0.531 332 I N 4.067 124.698 120.570 0.102 0.000 2.308 332 I HA 0.161 4.330 4.170 -0.002 0.000 0.293 332 I C 0.483 176.610 176.117 0.017 0.000 1.078 332 I CA -0.396 60.887 61.300 -0.027 0.000 1.292 332 I CB 0.585 38.469 38.000 -0.193 0.000 1.423 332 I HN 0.199 nan 8.210 nan 0.000 0.493 333 T N 2.745 117.297 114.554 -0.003 0.000 2.849 333 T HA 0.743 5.091 4.350 -0.002 0.000 0.284 333 T C 0.512 175.204 174.700 -0.013 0.000 1.004 333 T CA -0.116 61.983 62.100 -0.001 0.000 1.021 333 T CB 1.742 70.607 68.868 -0.005 0.000 1.013 333 T HN 1.005 nan 8.240 nan 0.000 0.527 334 G N 1.334 110.128 108.800 -0.011 0.000 2.631 334 G HA2 0.072 4.031 3.960 -0.002 0.000 0.504 334 G HA3 0.072 4.031 3.960 -0.002 0.000 0.504 334 G C -2.710 172.181 174.900 -0.015 0.000 1.306 334 G CA -0.622 44.468 45.100 -0.017 0.000 0.897 334 G HN 0.867 nan 8.290 nan 0.000 0.520 335 P HA 0.237 nan 4.420 nan 0.000 0.272 335 P C 1.441 178.729 177.300 -0.021 0.000 1.254 335 P CA 0.227 63.316 63.100 -0.019 0.000 0.795 335 P CB 0.296 31.981 31.700 -0.025 0.000 1.022 336 c N 0.156 118.746 118.600 -0.017 0.000 2.396 336 c HA -0.162 4.406 4.570 -0.002 0.000 0.277 336 c C 2.476 176.543 174.090 -0.039 0.000 1.231 336 c CA 1.629 57.948 56.329 -0.017 0.000 1.775 336 c CB -1.800 40.704 42.510 -0.010 0.000 2.036 336 c HN 0.731 nan 8.230 nan 0.000 0.484 337 E N 0.913 121.078 120.200 -0.057 0.000 2.418 337 E HA -0.028 4.320 4.350 -0.002 0.000 0.197 337 E C 0.552 177.109 176.600 -0.071 0.000 1.026 337 E CA 0.385 56.740 56.400 -0.076 0.000 0.862 337 E CB -0.186 29.462 29.700 -0.087 0.000 0.799 337 E HN 0.482 nan 8.360 nan 0.000 0.518 338 S N 1.604 117.266 115.700 -0.063 0.000 2.537 338 S HA 0.022 4.491 4.470 -0.002 0.000 0.286 338 S C 0.487 175.034 174.600 -0.088 0.000 1.299 338 S CA -0.275 57.882 58.200 -0.071 0.000 1.067 338 S CB 0.798 63.961 63.200 -0.061 0.000 0.864 338 S HN 0.320 nan 8.310 nan 0.000 0.494 339 N N 2.031 120.678 118.700 -0.088 0.000 2.142 339 N HA 0.090 4.828 4.740 -0.002 0.000 0.186 339 N C 1.123 176.559 175.510 -0.123 0.000 1.023 339 N CA 0.429 53.428 53.050 -0.085 0.000 0.852 339 N CB -0.116 38.339 38.487 -0.054 0.000 0.998 339 N HN 0.861 nan 8.380 nan 0.000 0.424 340 G N 0.871 109.601 108.800 -0.116 0.000 2.693 340 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.226 340 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.226 340 G C -0.939 173.895 174.900 -0.109 0.000 1.354 340 G CA -0.174 44.843 45.100 -0.139 0.000 0.873 340 G HN 0.367 nan 8.290 nan 0.000 0.562 341 D N -0.095 120.235 120.400 -0.117 0.000 2.332 341 D HA 0.583 5.221 4.640 -0.002 0.000 0.252 341 D C 0.728 176.971 176.300 -0.095 0.000 1.050 341 D CA 0.021 53.971 54.000 -0.083 0.000 0.970 341 D CB 0.525 41.287 40.800 -0.064 0.000 1.141 341 D HN 0.838 nan 8.370 nan 0.000 0.485 342 K N 0.514 120.873 120.400 -0.069 0.000 3.096 342 K HA -0.150 4.169 4.320 -0.002 0.000 0.266 342 K C 0.919 177.469 176.600 -0.084 0.000 1.043 342 K CA 0.505 56.751 56.287 -0.068 0.000 0.758 342 K CB -1.533 30.931 32.500 -0.061 0.000 1.260 342 K HN 0.527 nan 8.250 nan 0.000 0.481 343 G N 0.432 109.184 108.800 -0.079 0.000 2.453 343 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.215 343 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.215 343 G C 0.660 175.484 174.900 -0.127 0.000 1.147 343 G CA 0.002 45.047 45.100 -0.091 0.000 0.802 343 G HN 0.231 nan 8.290 nan 0.000 0.535 344 R N 0.870 121.299 120.500 -0.118 0.000 2.537 344 R HA 0.472 4.811 4.340 -0.002 0.000 0.280 344 R C 0.759 176.986 176.300 -0.121 0.000 1.058 344 R CA 0.820 56.835 56.100 -0.141 0.000 1.057 344 R CB -0.230 30.008 30.300 -0.103 0.000 0.973 344 R HN 0.720 nan 8.270 nan 0.000 0.438 345 G N 0.418 109.139 108.800 -0.132 0.000 2.710 345 G HA2 0.335 4.293 3.960 -0.002 0.000 0.668 345 G HA3 0.335 4.293 3.960 -0.002 0.000 0.668 345 G C -0.229 174.611 174.900 -0.100 0.000 1.320 345 G CA -0.443 44.599 45.100 -0.098 0.000 0.860 345 G HN 1.248 nan 8.290 nan 0.000 0.538 346 G N -1.553 107.207 108.800 -0.067 0.000 2.320 346 G HA2 0.687 4.646 3.960 -0.002 0.000 0.296 346 G HA3 0.687 4.646 3.960 -0.002 0.000 0.296 346 G C -1.499 173.390 174.900 -0.018 0.000 1.306 346 G CA 0.223 45.290 45.100 -0.055 0.000 0.836 346 G HN 1.945 nan 8.290 nan 0.000 0.517 347 I N -0.381 120.174 120.570 -0.025 0.000 2.842 347 I HA 0.485 4.654 4.170 -0.002 0.000 0.297 347 I C -0.591 175.428 176.117 -0.164 0.000 1.380 347 I CA -0.943 60.349 61.300 -0.013 0.000 1.018 347 I CB 2.172 40.185 38.000 0.021 0.000 1.311 347 I HN 0.627 nan 8.210 nan 0.000 0.439 348 K N 4.313 124.400 120.400 -0.522 0.000 2.350 348 K HA 0.500 4.819 4.320 -0.002 0.000 0.279 348 K C -0.353 176.167 176.600 -0.133 0.000 1.027 348 K CA -0.005 56.011 56.287 -0.452 0.000 0.969 348 K CB 0.970 32.933 32.500 -0.894 0.000 0.954 348 K HN 0.768 nan 8.250 nan 0.000 0.474 349 G N 1.860 110.664 108.800 0.007 0.000 2.482 349 G HA2 0.502 4.461 3.960 -0.002 0.000 0.317 349 G HA3 0.502 4.461 3.960 -0.002 0.000 0.317 349 G C -0.475 174.542 174.900 0.196 0.000 1.241 349 G CA -0.940 44.224 45.100 0.107 0.000 0.967 349 G HN 0.728 nan 8.290 nan 0.000 0.482 350 G N -0.765 108.159 108.800 0.206 0.000 2.483 350 G HA2 0.501 4.460 3.960 -0.002 0.000 0.248 350 G HA3 0.501 4.460 3.960 -0.002 0.000 0.248 350 G C -1.136 173.965 174.900 0.335 0.000 1.248 350 G CA -0.034 45.202 45.100 0.227 0.000 0.838 350 G HN 0.886 nan 8.290 nan 0.000 0.566 351 F N 1.800 121.798 119.950 0.079 0.000 2.652 351 F HA 0.570 5.096 4.527 -0.002 0.000 0.320 351 F C -1.456 174.298 175.800 -0.076 0.000 1.115 351 F CA -1.154 56.813 58.000 -0.055 0.000 1.053 351 F CB 1.281 40.289 39.000 0.014 0.000 1.297 351 F HN 0.663 nan 8.300 nan 0.000 0.471 352 V N 4.990 124.551 119.914 -0.588 0.000 3.147 352 V HA 0.538 4.657 4.120 -0.002 0.000 0.299 352 V C -1.720 174.036 176.094 -0.563 0.000 1.302 352 V CA -0.526 61.459 62.300 -0.524 0.000 1.015 352 V CB 2.494 34.249 31.823 -0.113 0.000 1.086 352 V HN 0.914 nan 8.190 nan 0.000 0.437 353 H N 2.808 121.742 119.070 -0.226 0.000 2.499 353 H HA 0.613 5.167 4.556 -0.002 0.000 0.340 353 H C -0.433 174.954 175.328 0.099 0.000 1.148 353 H CA -0.271 55.743 56.048 -0.056 0.000 1.215 353 H CB 1.528 31.248 29.762 -0.069 0.000 1.529 353 H HN 0.623 nan 8.280 nan 0.000 0.510 354 Q N 2.772 122.770 119.800 0.330 0.000 2.413 354 Q HA 0.304 4.642 4.340 -0.002 0.000 0.258 354 Q C -0.865 175.288 176.000 0.256 0.000 1.037 354 Q CA -0.837 55.155 55.803 0.315 0.000 0.764 354 Q CB 0.480 29.527 28.738 0.515 0.000 1.217 354 Q HN 0.598 nan 8.270 nan 0.000 0.490 355 R N 3.803 124.413 120.500 0.184 0.000 2.202 355 R HA 0.396 4.735 4.340 -0.002 0.000 0.334 355 R C -0.395 175.976 176.300 0.120 0.000 1.036 355 R CA 0.148 56.329 56.100 0.134 0.000 0.878 355 R CB 0.895 31.245 30.300 0.083 0.000 1.067 355 R HN 0.510 nan 8.270 nan 0.000 0.457 356 M N 0.700 120.374 119.600 0.124 0.000 2.705 356 M HA 0.339 4.817 4.480 -0.002 0.000 0.311 356 M C 1.148 177.489 176.300 0.068 0.000 1.214 356 M CA -0.487 54.872 55.300 0.099 0.000 0.920 356 M CB 1.843 34.514 32.600 0.119 0.000 1.687 356 M HN 0.676 nan 8.290 nan 0.000 0.481 357 A N 0.170 123.019 122.820 0.048 0.000 1.940 357 A HA -0.142 4.176 4.320 -0.002 0.000 0.219 357 A C 1.949 179.552 177.584 0.031 0.000 1.176 357 A CA 2.495 54.551 52.037 0.031 0.000 0.631 357 A CB -0.809 18.204 19.000 0.022 0.000 0.814 357 A HN 0.894 nan 8.150 nan 0.000 0.446 358 S N -1.363 114.359 115.700 0.037 0.000 2.506 358 S HA 0.232 4.701 4.470 -0.002 0.000 0.219 358 S C 0.532 175.162 174.600 0.049 0.000 1.031 358 S CA 0.248 58.469 58.200 0.034 0.000 0.911 358 S CB -0.005 63.209 63.200 0.023 0.000 0.812 358 S HN 0.779 nan 8.310 nan 0.000 0.497 359 K N -0.184 120.262 120.400 0.077 0.000 2.522 359 K HA 0.729 5.047 4.320 -0.002 0.000 0.275 359 K C -1.980 174.716 176.600 0.160 0.000 1.006 359 K CA -1.082 55.273 56.287 0.114 0.000 0.890 359 K CB 1.345 33.919 32.500 0.124 0.000 1.475 359 K HN 0.081 nan 8.250 nan 0.000 0.441 360 I N 0.238 120.921 120.570 0.187 0.000 2.499 360 I HA 0.515 4.683 4.170 -0.002 0.000 0.288 360 I C -0.861 175.351 176.117 0.159 0.000 1.048 360 I CA -0.116 61.294 61.300 0.183 0.000 1.062 360 I CB 2.081 40.166 38.000 0.141 0.000 1.238 360 I HN 0.801 nan 8.210 nan 0.000 0.426 361 G N 6.736 115.595 108.800 0.099 0.000 2.356 361 G HA2 0.629 4.587 3.960 -0.002 0.000 0.322 361 G HA3 0.629 4.587 3.960 -0.002 0.000 0.322 361 G C -0.901 173.852 174.900 -0.244 0.000 1.125 361 G CA -0.781 44.076 45.100 -0.404 0.000 0.885 361 G HN 0.616 nan 8.290 nan 0.000 0.467 362 R N 1.100 121.346 120.500 -0.423 0.000 2.360 362 R HA 0.289 4.628 4.340 -0.002 0.000 0.318 362 R C -1.413 174.517 176.300 -0.617 0.000 0.950 362 R CA -0.531 55.373 56.100 -0.327 0.000 0.837 362 R CB 1.922 32.184 30.300 -0.063 0.000 1.165 362 R HN 0.546 nan 8.270 nan 0.000 0.458 363 W N 2.943 123.913 121.300 -0.550 0.000 2.469 363 W HA 0.423 5.082 4.660 -0.002 0.000 0.320 363 W C -0.380 175.860 176.519 -0.465 0.000 1.086 363 W CA -0.176 56.890 57.345 -0.466 0.000 1.211 363 W CB 0.894 30.053 29.460 -0.502 0.000 1.298 363 W HN 0.440 nan 8.180 nan 0.000 0.525 364 Y N 0.696 121.109 120.300 0.189 0.000 2.609 364 Y HA 0.645 5.194 4.550 -0.002 0.000 0.342 364 Y C 0.121 176.106 175.900 0.142 0.000 1.058 364 Y CA -1.434 56.775 58.100 0.181 0.000 1.055 364 Y CB 2.065 40.591 38.460 0.111 0.000 1.292 364 Y HN 0.295 nan 8.280 nan 0.000 0.476 365 S N 0.963 116.848 115.700 0.309 0.000 2.569 365 S HA 0.954 5.423 4.470 -0.002 0.000 0.280 365 S C -1.171 173.537 174.600 0.181 0.000 1.111 365 S CA -1.142 57.184 58.200 0.209 0.000 0.887 365 S CB 2.824 66.087 63.200 0.106 0.000 1.095 365 S HN 0.861 nan 8.310 nan 0.000 0.476 366 R N -0.730 119.871 120.500 0.170 0.000 2.764 366 R HA 0.693 5.031 4.340 -0.002 0.000 0.270 366 R C -0.537 175.828 176.300 0.109 0.000 1.014 366 R CA -0.876 55.290 56.100 0.110 0.000 0.904 366 R CB 0.479 30.811 30.300 0.054 0.000 1.236 366 R HN 0.715 nan 8.270 nan 0.000 0.466 367 T N -1.211 113.387 114.554 0.074 0.000 2.748 367 T HA 0.080 4.428 4.350 -0.002 0.000 0.304 367 T C 1.019 175.765 174.700 0.077 0.000 1.041 367 T CA -0.424 61.714 62.100 0.063 0.000 1.033 367 T CB 0.709 69.592 68.868 0.025 0.000 0.995 367 T HN 0.730 nan 8.240 nan 0.000 0.536 368 M N 0.431 120.072 119.600 0.068 0.000 2.357 368 M HA 0.115 4.594 4.480 -0.002 0.000 0.266 368 M C 1.349 177.678 176.300 0.048 0.000 1.095 368 M CA 0.434 55.778 55.300 0.073 0.000 1.156 368 M CB 0.129 32.767 32.600 0.063 0.000 1.365 368 M HN 0.726 nan 8.290 nan 0.000 0.447 369 S N 0.569 116.287 115.700 0.029 0.000 2.564 369 S HA 0.082 4.550 4.470 -0.002 0.000 0.278 369 S C 0.769 175.374 174.600 0.009 0.000 1.333 369 S CA -0.174 58.034 58.200 0.014 0.000 1.048 369 S CB 0.867 64.067 63.200 -0.000 0.000 0.900 369 S HN 0.338 nan 8.310 nan 0.000 0.505 370 K N 1.440 121.843 120.400 0.007 0.000 2.296 370 K HA -0.003 4.316 4.320 -0.002 0.000 0.200 370 K C 1.556 178.149 176.600 -0.012 0.000 1.048 370 K CA 1.389 57.679 56.287 0.005 0.000 0.966 370 K CB 0.057 32.563 32.500 0.011 0.000 0.754 370 K HN 0.847 nan 8.250 nan 0.000 0.466 371 T N -2.830 111.710 114.554 -0.022 0.000 2.964 371 T HA 0.161 4.510 4.350 -0.002 0.000 0.250 371 T C 0.394 175.058 174.700 -0.060 0.000 0.982 371 T CA -0.371 61.707 62.100 -0.037 0.000 0.959 371 T CB 0.402 69.252 68.868 -0.029 0.000 1.141 371 T HN -0.056 nan 8.240 nan 0.000 0.494 372 E N 0.767 120.931 120.200 -0.061 0.000 2.281 372 E HA 0.542 4.891 4.350 -0.002 0.000 0.262 372 E C -0.693 175.831 176.600 -0.126 0.000 0.933 372 E CA -0.992 55.353 56.400 -0.093 0.000 0.809 372 E CB 1.725 31.396 29.700 -0.048 0.000 1.242 372 E HN 0.064 nan 8.360 nan 0.000 0.418 373 R N 1.535 121.892 120.500 -0.239 0.000 4.138 373 R HA 0.232 4.571 4.340 -0.002 0.000 0.206 373 R C -0.607 175.653 176.300 -0.067 0.000 1.667 373 R CA 0.032 55.943 56.100 -0.316 0.000 1.481 373 R CB -0.038 29.659 30.300 -1.005 0.000 1.388 373 R HN 0.193 nan 8.270 nan 0.000 0.776 374 M N 0.534 120.133 119.600 -0.001 0.000 2.395 374 M HA 0.390 4.869 4.480 -0.002 0.000 0.307 374 M C 0.441 176.772 176.300 0.053 0.000 1.091 374 M CA -0.617 54.717 55.300 0.057 0.000 0.919 374 M CB 1.690 34.316 32.600 0.043 0.000 1.662 374 M HN 0.576 nan 8.290 nan 0.000 0.440 375 G N 2.686 111.526 108.800 0.067 0.000 2.860 375 G HA2 0.019 3.978 3.960 -0.002 0.000 0.553 375 G HA3 0.019 3.978 3.960 -0.002 0.000 0.553 375 G C -1.148 173.787 174.900 0.059 0.000 1.439 375 G CA -0.503 44.631 45.100 0.056 0.000 0.879 375 G HN 0.774 nan 8.290 nan 0.000 0.545 376 M N 0.417 120.042 119.600 0.041 0.000 2.319 376 M HA 0.491 4.970 4.480 -0.002 0.000 0.265 376 M C -1.043 175.248 176.300 -0.014 0.000 1.038 376 M CA -0.354 54.964 55.300 0.030 0.000 0.946 376 M CB 1.599 34.208 32.600 0.016 0.000 1.984 376 M HN 0.713 nan 8.290 nan 0.000 0.482 377 E N 3.719 123.933 120.200 0.024 0.000 2.277 377 E HA 0.623 4.972 4.350 -0.002 0.000 0.266 377 E C -1.308 175.231 176.600 -0.102 0.000 0.901 377 E CA -1.045 55.319 56.400 -0.060 0.000 0.782 377 E CB 2.847 32.585 29.700 0.063 0.000 1.228 377 E HN 0.626 nan 8.360 nan 0.000 0.424 378 L N 2.366 123.389 121.223 -0.333 0.000 2.343 378 L HA 0.478 4.816 4.340 -0.002 0.000 0.275 378 L C -1.292 175.275 176.870 -0.505 0.000 1.056 378 L CA -0.548 54.138 54.840 -0.256 0.000 0.804 378 L CB 0.616 42.540 42.059 -0.224 0.000 1.203 378 L HN 0.577 nan 8.230 nan 0.000 0.440 379 Y N 1.740 121.995 120.300 -0.074 0.000 2.534 379 Y HA 0.588 5.136 4.550 -0.002 0.000 0.345 379 Y C -0.527 175.269 175.900 -0.173 0.000 1.031 379 Y CA -0.621 57.422 58.100 -0.095 0.000 1.022 379 Y CB 2.324 40.769 38.460 -0.025 0.000 1.292 379 Y HN 0.189 nan 8.280 nan 0.000 0.459 380 V N 3.162 122.937 119.914 -0.230 0.000 2.925 380 V HA 0.759 4.878 4.120 -0.002 0.000 0.311 380 V C -1.596 174.241 176.094 -0.428 0.000 1.104 380 V CA -0.719 61.157 62.300 -0.705 0.000 0.954 380 V CB 2.348 33.176 31.823 -1.657 0.000 1.022 380 V HN 0.851 nan 8.190 nan 0.000 0.427 381 R N 3.599 123.807 120.500 -0.487 0.000 2.584 381 R HA 0.538 4.876 4.340 -0.002 0.000 0.276 381 R C -2.212 173.798 176.300 -0.483 0.000 1.046 381 R CA -0.539 55.378 56.100 -0.305 0.000 0.906 381 R CB 1.928 32.173 30.300 -0.092 0.000 1.215 381 R HN 0.738 nan 8.270 nan 0.000 0.449 382 Y N 3.610 123.849 120.300 -0.101 0.000 2.320 382 Y HA 0.245 4.794 4.550 -0.003 0.000 0.334 382 Y C 0.459 176.343 175.900 -0.026 0.000 1.055 382 Y CA 0.217 58.283 58.100 -0.057 0.000 1.143 382 Y CB 1.020 39.450 38.460 -0.051 0.000 1.193 382 Y HN 0.748 nan 8.280 nan 0.000 0.477 383 D N 0.670 121.127 120.400 0.095 0.000 3.831 383 D HA -0.149 4.489 4.640 -0.002 0.000 0.276 383 D C 0.586 176.894 176.300 0.014 0.000 2.100 383 D CA 1.728 55.765 54.000 0.062 0.000 1.140 383 D CB -0.723 40.123 40.800 0.076 0.000 0.949 383 D HN 1.079 nan 8.370 nan 0.000 1.144 384 G N 0.043 108.845 108.800 0.003 0.000 2.660 384 G HA2 0.103 4.061 3.960 -0.002 0.000 0.215 384 G HA3 0.103 4.061 3.960 -0.002 0.000 0.215 384 G C -1.202 173.667 174.900 -0.053 0.000 1.345 384 G CA 0.539 45.627 45.100 -0.020 0.000 0.877 384 G HN 0.898 nan 8.290 nan 0.000 0.549 385 D N 0.068 120.426 120.400 -0.070 0.000 2.505 385 D HA 0.608 5.247 4.640 -0.002 0.000 0.250 385 D C -1.296 174.912 176.300 -0.154 0.000 1.164 385 D CA -2.064 51.865 54.000 -0.119 0.000 0.870 385 D CB 1.816 42.587 40.800 -0.049 0.000 1.160 385 D HN 0.003 nan 8.370 nan 0.000 0.549 386 P HA -0.081 nan 4.420 nan 0.000 0.218 386 P C 0.911 178.116 177.300 -0.158 0.000 1.146 386 P CA 0.844 63.682 63.100 -0.437 0.000 0.813 386 P CB 0.133 31.169 31.700 -1.106 0.000 0.778 387 W N -0.541 120.619 121.300 -0.234 0.000 2.518 387 W HA 0.055 4.714 4.660 -0.002 0.000 0.273 387 W C 1.945 178.415 176.519 -0.083 0.000 1.247 387 W CA 1.781 59.055 57.345 -0.118 0.000 1.288 387 W CB -1.823 27.614 29.460 -0.040 0.000 1.107 387 W HN 0.126 nan 8.180 nan 0.000 0.586 388 T N -4.005 110.635 114.554 0.144 0.000 2.971 388 T HA 0.081 4.429 4.350 -0.002 0.000 0.252 388 T C 0.002 174.713 174.700 0.019 0.000 1.022 388 T CA -0.059 62.085 62.100 0.073 0.000 0.980 388 T CB 0.039 68.952 68.868 0.076 0.000 1.044 388 T HN -0.313 nan 8.240 nan 0.000 0.501 389 D N 2.970 123.364 120.400 -0.010 0.000 2.347 389 D HA 0.325 4.964 4.640 -0.002 0.000 0.235 389 D C 1.076 177.346 176.300 -0.050 0.000 1.149 389 D CA -0.112 53.868 54.000 -0.033 0.000 0.850 389 D CB 1.684 42.453 40.800 -0.050 0.000 1.061 389 D HN 0.394 nan 8.370 nan 0.000 0.487 390 S N 0.689 116.366 115.700 -0.040 0.000 2.522 390 S HA -0.078 4.390 4.470 -0.002 0.000 0.227 390 S C 0.546 175.100 174.600 -0.078 0.000 0.986 390 S CA -0.260 57.910 58.200 -0.049 0.000 0.929 390 S CB 0.016 63.200 63.200 -0.026 0.000 0.769 390 S HN 0.371 nan 8.310 nan 0.000 0.529 391 D N 2.913 123.271 120.400 -0.070 0.000 2.506 391 D HA 0.264 4.903 4.640 -0.002 0.000 0.234 391 D C 0.408 176.644 176.300 -0.106 0.000 1.143 391 D CA 0.576 54.533 54.000 -0.072 0.000 0.871 391 D CB 0.595 41.365 40.800 -0.050 0.000 1.190 391 D HN 0.442 nan 8.370 nan 0.000 0.459 392 A N 2.575 125.334 122.820 -0.101 0.000 2.498 392 A HA 0.138 4.456 4.320 -0.002 0.000 0.239 392 A C 0.140 177.679 177.584 -0.075 0.000 1.068 392 A CA -0.386 51.580 52.037 -0.117 0.000 0.766 392 A CB 0.233 19.189 19.000 -0.073 0.000 1.003 392 A HN 0.380 nan 8.150 nan 0.000 0.497 393 L N 1.288 122.453 121.223 -0.096 0.000 2.453 393 L HA 0.429 4.768 4.340 -0.002 0.000 0.261 393 L C 1.039 178.010 176.870 0.170 0.000 1.179 393 L CA 0.246 55.084 54.840 -0.002 0.000 0.813 393 L CB 0.610 42.644 42.059 -0.043 0.000 1.110 393 L HN 0.782 nan 8.230 nan 0.000 0.466 394 A N 2.167 125.055 122.820 0.114 0.000 2.347 394 A HA 0.144 4.463 4.320 -0.002 0.000 0.287 394 A C 0.151 177.771 177.584 0.059 0.000 1.199 394 A CA -0.332 51.761 52.037 0.093 0.000 0.851 394 A CB -0.570 18.438 19.000 0.014 0.000 1.118 394 A HN 0.723 nan 8.150 nan 0.000 0.525 395 H N 2.712 121.746 119.070 -0.059 0.000 3.107 395 H HA 0.086 4.641 4.556 -0.002 0.000 0.301 395 H C -0.194 174.976 175.328 -0.262 0.000 0.981 395 H CA 1.101 56.891 56.048 -0.429 0.000 1.443 395 H CB 0.625 30.226 29.762 -0.268 0.000 1.479 395 H HN 0.518 nan 8.280 nan 0.000 0.564 396 S N 3.363 118.637 115.700 -0.710 0.000 2.809 396 S HA 0.343 4.812 4.470 -0.002 0.000 0.248 396 S C 0.213 174.654 174.600 -0.265 0.000 1.071 396 S CA 0.020 58.049 58.200 -0.285 0.000 1.059 396 S CB 0.808 63.971 63.200 -0.062 0.000 0.923 396 S HN 1.089 nan 8.310 nan 0.000 0.516 397 G N 0.595 109.119 108.800 -0.460 0.000 2.525 397 G HA2 0.019 3.978 3.960 -0.002 0.000 0.685 397 G HA3 0.019 3.978 3.960 -0.002 0.000 0.685 397 G C -1.220 173.563 174.900 -0.195 0.000 1.285 397 G CA -1.094 43.911 45.100 -0.158 0.000 0.849 397 G HN 0.222 nan 8.290 nan 0.000 0.653 398 V N 3.505 123.412 119.914 -0.011 0.000 2.348 398 V HA 0.375 4.493 4.120 -0.002 0.000 0.270 398 V C 1.444 177.493 176.094 -0.076 0.000 1.037 398 V CA -0.032 62.263 62.300 -0.008 0.000 0.872 398 V CB 1.130 32.996 31.823 0.071 0.000 1.002 398 V HN 0.777 nan 8.190 nan 0.000 0.464 399 M N 3.961 123.430 119.600 -0.219 0.000 2.357 399 M HA 0.159 4.637 4.480 -0.002 0.000 0.266 399 M C 0.034 176.245 176.300 -0.150 0.000 1.095 399 M CA 1.169 56.197 55.300 -0.453 0.000 1.156 399 M CB 0.441 32.531 32.600 -0.851 0.000 1.365 399 M HN 0.417 nan 8.290 nan 0.000 0.447 400 V N 0.875 120.745 119.914 -0.073 0.000 2.577 400 V HA 0.245 4.364 4.120 -0.002 0.000 0.303 400 V C 0.040 176.140 176.094 0.010 0.000 1.042 400 V CA -1.049 61.249 62.300 -0.003 0.000 0.872 400 V CB 1.780 33.616 31.823 0.022 0.000 0.998 400 V HN 0.387 nan 8.190 nan 0.000 0.423 401 S N 4.438 120.145 115.700 0.013 0.000 2.617 401 S HA 0.267 4.736 4.470 -0.002 0.000 0.259 401 S C 1.104 175.721 174.600 0.030 0.000 1.301 401 S CA -0.086 58.127 58.200 0.021 0.000 0.984 401 S CB 0.615 63.822 63.200 0.012 0.000 0.954 401 S HN 0.737 nan 8.310 nan 0.000 0.572 402 M N 0.531 120.149 119.600 0.031 0.000 2.460 402 M HA 0.061 4.540 4.480 -0.002 0.000 0.263 402 M C 1.622 177.942 176.300 0.033 0.000 1.071 402 M CA 1.374 56.695 55.300 0.034 0.000 1.096 402 M CB -0.350 32.267 32.600 0.029 0.000 1.408 402 M HN 0.740 nan 8.290 nan 0.000 0.463 403 K N -0.068 120.348 120.400 0.027 0.000 2.366 403 K HA 0.009 4.328 4.320 -0.002 0.000 0.198 403 K C 0.033 176.653 176.600 0.033 0.000 1.044 403 K CA 0.477 56.779 56.287 0.025 0.000 0.973 403 K CB 0.175 32.685 32.500 0.016 0.000 0.767 403 K HN 0.279 nan 8.250 nan 0.000 0.475 404 E N 0.888 121.111 120.200 0.039 0.000 2.212 404 E HA 0.218 4.567 4.350 -0.002 0.000 0.270 404 E C -2.594 174.055 176.600 0.081 0.000 0.956 404 E CA -2.588 53.840 56.400 0.048 0.000 0.825 404 E CB 1.369 31.090 29.700 0.034 0.000 1.167 404 E HN -0.071 nan 8.360 nan 0.000 0.400 405 P HA 0.076 nan 4.420 nan 0.000 0.267 405 P C -0.365 177.089 177.300 0.257 0.000 1.205 405 P CA -0.110 63.114 63.100 0.206 0.000 0.765 405 P CB 0.533 32.300 31.700 0.112 0.000 0.828 406 G N 2.749 111.752 108.800 0.337 0.000 2.866 406 G HA2 0.415 4.373 3.960 -0.002 0.000 0.291 406 G HA3 0.415 4.373 3.960 -0.002 0.000 0.291 406 G C -0.894 174.206 174.900 0.333 0.000 1.476 406 G CA -0.447 44.818 45.100 0.274 0.000 1.048 406 G HN 0.387 nan 8.290 nan 0.000 0.542 407 W N 0.967 122.333 121.300 0.110 0.000 3.707 407 W HA 0.505 5.163 4.660 -0.002 0.000 0.644 407 W C 0.115 176.844 176.519 0.350 0.000 2.841 407 W CA -0.637 56.819 57.345 0.183 0.000 1.040 407 W CB -0.472 29.040 29.460 0.087 0.000 2.755 407 W HN 0.295 nan 8.180 nan 0.000 0.544 408 Y N 1.806 122.358 120.300 0.420 0.000 2.457 408 Y HA 0.331 4.879 4.550 -0.002 0.000 0.341 408 Y C 0.742 176.840 175.900 0.330 0.000 1.240 408 Y CA -1.123 57.183 58.100 0.343 0.000 1.437 408 Y CB -0.052 38.641 38.460 0.388 0.000 1.328 408 Y HN 0.009 nan 8.280 nan 0.000 0.588 409 S N 2.758 118.682 115.700 0.373 0.000 2.595 409 S HA 0.909 5.378 4.470 -0.002 0.000 0.281 409 S C -1.262 173.493 174.600 0.260 0.000 1.117 409 S CA -0.858 57.455 58.200 0.189 0.000 0.873 409 S CB 2.094 65.355 63.200 0.102 0.000 1.108 409 S HN 0.459 nan 8.310 nan 0.000 0.477 410 F N -1.464 118.662 119.950 0.293 0.000 2.631 410 F HA 0.916 5.441 4.527 -0.003 0.000 0.308 410 F C -0.033 175.962 175.800 0.325 0.000 1.097 410 F CA -0.995 57.181 58.000 0.293 0.000 0.952 410 F CB 0.892 40.091 39.000 0.331 0.000 1.307 410 F HN 0.886 nan 8.300 nan 0.000 0.450 411 G N 0.654 109.711 108.800 0.429 0.000 2.437 411 G HA2 0.719 4.678 3.960 -0.002 0.000 0.319 411 G HA3 0.719 4.678 3.960 -0.002 0.000 0.319 411 G C -1.710 173.514 174.900 0.540 0.000 1.158 411 G CA -0.798 44.487 45.100 0.309 0.000 0.899 411 G HN 1.070 nan 8.290 nan 0.000 0.502 412 F N -1.777 118.322 119.950 0.249 0.000 2.779 412 F HA 0.772 5.298 4.527 -0.003 0.000 0.316 412 F C -1.038 174.856 175.800 0.156 0.000 1.164 412 F CA -1.428 56.720 58.000 0.248 0.000 0.924 412 F CB 1.382 40.593 39.000 0.350 0.000 1.348 412 F HN 0.448 nan 8.300 nan 0.000 0.467 413 E N 1.595 121.981 120.200 0.309 0.000 2.292 413 E HA 0.581 4.929 4.350 -0.002 0.000 0.272 413 E C -1.382 175.362 176.600 0.239 0.000 0.881 413 E CA -0.780 55.694 56.400 0.122 0.000 0.754 413 E CB 3.210 32.984 29.700 0.125 0.000 1.201 413 E HN 0.554 nan 8.360 nan 0.000 0.425 414 I N 2.560 123.205 120.570 0.125 0.000 2.437 414 I HA 0.252 4.420 4.170 -0.002 0.000 0.298 414 I C -0.100 176.064 176.117 0.078 0.000 0.984 414 I CA -1.023 60.365 61.300 0.147 0.000 1.214 414 I CB 0.937 39.002 38.000 0.108 0.000 1.365 414 I HN 0.120 nan 8.210 nan 0.000 0.469 415 K N 4.505 124.952 120.400 0.079 0.000 2.267 415 K HA 0.288 4.606 4.320 -0.002 0.000 0.282 415 K C -0.566 176.054 176.600 0.033 0.000 1.078 415 K CA -0.503 55.815 56.287 0.052 0.000 0.903 415 K CB 1.050 33.581 32.500 0.052 0.000 1.111 415 K HN 0.463 nan 8.250 nan 0.000 0.475 416 D N 1.536 121.948 120.400 0.019 0.000 2.478 416 D HA 0.115 4.753 4.640 -0.002 0.000 0.269 416 D C 0.942 177.249 176.300 0.012 0.000 1.232 416 D CA -0.344 53.662 54.000 0.009 0.000 1.059 416 D CB 0.992 41.791 40.800 -0.003 0.000 1.104 416 D HN 0.009 nan 8.370 nan 0.000 0.566 417 K N -0.098 120.307 120.400 0.008 0.000 2.026 417 K HA -0.031 4.288 4.320 -0.002 0.000 0.208 417 K C 1.273 177.879 176.600 0.010 0.000 1.048 417 K CA 1.671 57.963 56.287 0.009 0.000 0.929 417 K CB -0.015 32.487 32.500 0.005 0.000 0.713 417 K HN 0.296 nan 8.250 nan 0.000 0.439 418 K N -1.356 119.048 120.400 0.008 0.000 2.438 418 K HA 0.208 4.527 4.320 -0.002 0.000 0.206 418 K C -0.312 176.294 176.600 0.010 0.000 1.081 418 K CA 0.063 56.354 56.287 0.008 0.000 1.053 418 K CB 0.863 33.366 32.500 0.004 0.000 0.908 418 K HN 0.275 nan 8.250 nan 0.000 0.556 419 c N -1.255 117.351 118.600 0.011 0.000 3.321 419 c HA 0.537 5.106 4.570 -0.002 0.000 0.329 419 c C -1.766 172.332 174.090 0.014 0.000 1.394 419 c CA -1.378 54.959 56.329 0.013 0.000 1.291 419 c CB 1.390 43.906 42.510 0.010 0.000 1.606 419 c HN 0.013 nan 8.230 nan 0.000 0.463 420 D N 0.856 121.267 120.400 0.017 0.000 2.168 420 D HA 0.563 5.202 4.640 -0.002 0.000 0.246 420 D C -0.605 175.686 176.300 -0.014 0.000 1.050 420 D CA -0.159 53.851 54.000 0.017 0.000 0.857 420 D CB 2.030 42.855 40.800 0.041 0.000 1.169 420 D HN 0.526 nan 8.370 nan 0.000 0.453 421 V N 4.587 124.473 119.914 -0.046 0.000 2.328 421 V HA 0.285 4.404 4.120 -0.002 0.000 0.278 421 V C -2.060 173.916 176.094 -0.198 0.000 1.021 421 V CA -1.495 60.727 62.300 -0.129 0.000 0.838 421 V CB 1.342 33.082 31.823 -0.139 0.000 0.999 421 V HN 0.393 nan 8.190 nan 0.000 0.447 422 P HA 0.316 nan 4.420 nan 0.000 0.276 422 P C -0.776 176.194 177.300 -0.549 0.000 1.230 422 P CA -0.102 62.835 63.100 -0.272 0.000 0.776 422 P CB 1.214 32.846 31.700 -0.114 0.000 0.888 423 c N 3.558 121.822 118.600 -0.560 0.000 2.994 423 c HA 0.619 5.188 4.570 -0.002 0.000 0.304 423 c C 0.068 173.940 174.090 -0.363 0.000 1.273 423 c CA -0.515 55.395 56.329 -0.699 0.000 1.537 423 c CB 1.699 43.433 42.510 -1.293 0.000 2.001 423 c HN 0.498 nan 8.230 nan 0.000 0.471 424 I N 1.392 121.930 120.570 -0.054 0.000 2.498 424 I HA 0.598 4.767 4.170 -0.002 0.000 0.290 424 I C 0.349 176.456 176.117 -0.016 0.000 1.032 424 I CA 0.084 61.394 61.300 0.015 0.000 1.073 424 I CB 1.935 39.995 38.000 0.100 0.000 1.251 424 I HN 0.852 nan 8.210 nan 0.000 0.426 425 G N 6.326 114.904 108.800 -0.370 0.000 2.432 425 G HA2 0.821 4.780 3.960 -0.002 0.000 0.331 425 G HA3 0.821 4.780 3.960 -0.002 0.000 0.331 425 G C -1.049 173.434 174.900 -0.695 0.000 1.170 425 G CA -0.440 44.323 45.100 -0.563 0.000 0.943 425 G HN 0.463 nan 8.290 nan 0.000 0.483 426 I N 0.360 120.849 120.570 -0.135 0.000 2.499 426 I HA 0.264 4.433 4.170 -0.002 0.000 0.288 426 I C -0.202 176.050 176.117 0.226 0.000 1.048 426 I CA -0.646 60.689 61.300 0.058 0.000 1.062 426 I CB 2.617 40.669 38.000 0.086 0.000 1.238 426 I HN 0.515 nan 8.210 nan 0.000 0.426 427 E N 7.436 127.837 120.200 0.336 0.000 2.194 427 E HA 0.386 4.734 4.350 -0.002 0.000 0.284 427 E C -1.095 175.621 176.600 0.194 0.000 1.035 427 E CA -0.468 56.120 56.400 0.313 0.000 0.836 427 E CB 0.858 30.796 29.700 0.396 0.000 1.070 427 E HN 0.542 nan 8.360 nan 0.000 0.401 428 M N 5.129 124.753 119.600 0.039 0.000 2.065 428 M HA 0.223 4.701 4.480 -0.002 0.000 0.332 428 M C -0.873 175.171 176.300 -0.427 0.000 0.988 428 M CA -0.727 54.524 55.300 -0.081 0.000 0.944 428 M CB 1.491 34.069 32.600 -0.037 0.000 1.357 428 M HN 0.228 nan 8.290 nan 0.000 0.388 429 V N 2.930 122.423 119.914 -0.703 0.000 2.715 429 V HA 0.047 4.166 4.120 -0.002 0.000 0.299 429 V C 0.424 175.958 176.094 -0.933 0.000 1.054 429 V CA -0.188 61.453 62.300 -1.098 0.000 1.077 429 V CB 0.396 30.971 31.823 -2.079 0.000 0.972 429 V HN 0.567 nan 8.190 nan 0.000 0.484 430 H N 3.156 121.875 119.070 -0.586 0.000 2.690 430 H HA 0.341 4.896 4.556 -0.002 0.000 0.289 430 H C -0.682 174.227 175.328 -0.699 0.000 1.089 430 H CA -0.547 55.186 56.048 -0.525 0.000 1.299 430 H CB 0.936 30.393 29.762 -0.508 0.000 1.405 430 H HN 0.588 nan 8.280 nan 0.000 0.463 431 D N 1.980 122.143 120.400 -0.395 0.000 2.425 431 D HA 0.262 4.900 4.640 -0.002 0.000 0.240 431 D C 0.790 176.986 176.300 -0.174 0.000 1.080 431 D CA -0.619 53.239 54.000 -0.237 0.000 0.836 431 D CB 1.164 41.958 40.800 -0.011 0.000 1.125 431 D HN 0.717 nan 8.370 nan 0.000 0.525 432 G N 2.008 110.672 108.800 -0.227 0.000 3.735 432 G HA2 0.534 4.493 3.960 -0.002 0.000 0.283 432 G HA3 0.534 4.493 3.960 -0.002 0.000 0.283 432 G C 0.709 175.541 174.900 -0.113 0.000 1.007 432 G CA 0.125 45.111 45.100 -0.189 0.000 0.821 432 G HN 0.884 nan 8.290 nan 0.000 0.505 433 G N 1.131 109.898 108.800 -0.055 0.000 2.760 433 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.246 433 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.246 433 G C 0.744 175.600 174.900 -0.072 0.000 1.359 433 G CA 0.032 45.108 45.100 -0.040 0.000 0.861 433 G HN 0.569 nan 8.290 nan 0.000 0.541 434 K N 0.501 120.861 120.400 -0.066 0.000 2.280 434 K HA -0.033 4.286 4.320 -0.002 0.000 0.202 434 K C 2.095 178.679 176.600 -0.026 0.000 1.047 434 K CA 2.087 58.337 56.287 -0.063 0.000 0.942 434 K CB -0.261 32.209 32.500 -0.049 0.000 0.739 434 K HN 0.840 nan 8.250 nan 0.000 0.457 435 K N -0.160 120.227 120.400 -0.021 0.000 2.486 435 K HA 0.025 4.344 4.320 -0.002 0.000 0.194 435 K C 0.237 176.856 176.600 0.032 0.000 1.033 435 K CA 0.669 56.961 56.287 0.008 0.000 1.004 435 K CB 0.157 32.658 32.500 0.001 0.000 0.798 435 K HN 0.087 nan 8.250 nan 0.000 0.495 436 T N -0.212 114.332 114.554 -0.017 0.000 2.696 436 T HA 0.299 4.647 4.350 -0.002 0.000 0.291 436 T C -1.360 173.270 174.700 -0.117 0.000 1.095 436 T CA -1.107 60.975 62.100 -0.029 0.000 1.026 436 T CB 0.500 69.261 68.868 -0.178 0.000 1.390 436 T HN 0.372 nan 8.240 nan 0.000 0.513 437 W N 1.523 122.572 121.300 -0.417 0.000 2.112 437 W HA 0.491 5.150 4.660 -0.002 0.000 0.349 437 W C -0.753 175.636 176.519 -0.217 0.000 1.289 437 W CA -0.254 56.787 57.345 -0.506 0.000 1.256 437 W CB -0.574 28.228 29.460 -1.096 0.000 1.148 437 W HN 0.777 nan 8.180 nan 0.000 0.590 438 H N 0.722 119.762 119.070 -0.051 0.000 2.840 438 H HA 0.406 4.960 4.556 -0.002 0.000 0.340 438 H C -0.988 174.361 175.328 0.035 0.000 1.004 438 H CA -0.027 55.920 56.048 -0.168 0.000 1.288 438 H CB 1.802 31.473 29.762 -0.152 0.000 1.607 438 H HN 0.547 nan 8.280 nan 0.000 0.522 439 S N 3.077 118.680 115.700 -0.161 0.000 2.800 439 S HA 0.903 5.372 4.470 -0.002 0.000 0.293 439 S C -1.691 172.842 174.600 -0.110 0.000 1.209 439 S CA -0.006 58.196 58.200 0.004 0.000 0.884 439 S CB 0.751 64.023 63.200 0.120 0.000 1.244 439 S HN 0.996 nan 8.310 nan 0.000 0.540 440 A N 0.072 122.934 122.820 0.069 0.000 2.606 440 A HA 0.916 5.235 4.320 -0.002 0.000 0.293 440 A C -0.740 176.926 177.584 0.136 0.000 1.082 440 A CA -0.060 51.916 52.037 -0.102 0.000 0.685 440 A CB 0.979 19.905 19.000 -0.124 0.000 1.284 440 A HN 1.506 nan 8.150 nan 0.000 0.408 441 A N 0.013 122.842 122.820 0.015 0.000 2.299 441 A HA 0.880 5.199 4.320 -0.002 0.000 0.332 441 A C -0.126 177.552 177.584 0.156 0.000 1.131 441 A CA -0.419 51.708 52.037 0.150 0.000 0.844 441 A CB 0.880 19.958 19.000 0.130 0.000 1.251 441 A HN 1.002 nan 8.150 nan 0.000 0.486 442 T N 1.155 115.828 114.554 0.199 0.000 2.840 442 T HA 0.629 4.978 4.350 -0.002 0.000 0.287 442 T C -0.263 174.523 174.700 0.143 0.000 0.991 442 T CA 0.049 62.276 62.100 0.212 0.000 0.964 442 T CB 1.326 70.323 68.868 0.216 0.000 0.954 442 T HN 1.104 nan 8.240 nan 0.000 0.438 443 A N 3.492 126.410 122.820 0.163 0.000 2.324 443 A HA 0.865 5.183 4.320 -0.002 0.000 0.330 443 A C -0.647 177.062 177.584 0.208 0.000 1.165 443 A CA -0.653 51.489 52.037 0.176 0.000 0.813 443 A CB 0.301 19.441 19.000 0.234 0.000 1.197 443 A HN 0.779 nan 8.150 nan 0.000 0.484 444 I N 1.664 122.337 120.570 0.171 0.000 2.436 444 I HA 0.429 4.597 4.170 -0.002 0.000 0.289 444 I C -1.253 174.892 176.117 0.047 0.000 1.010 444 I CA -0.062 61.350 61.300 0.187 0.000 1.098 444 I CB 1.567 39.682 38.000 0.191 0.000 1.266 444 I HN 0.566 nan 8.210 nan 0.000 0.434 445 Y N 4.194 124.504 120.300 0.018 0.000 2.446 445 Y HA 0.712 5.261 4.550 -0.002 0.000 0.345 445 Y C -0.231 175.523 175.900 -0.243 0.000 0.984 445 Y CA -0.846 57.250 58.100 -0.007 0.000 1.058 445 Y CB 2.055 40.609 38.460 0.157 0.000 1.220 445 Y HN 0.499 nan 8.280 nan 0.000 0.455 446 c N 2.568 120.892 118.600 -0.460 0.000 2.994 446 c HA 0.446 5.015 4.570 -0.002 0.000 0.305 446 c C -0.509 172.821 174.090 -1.266 0.000 1.251 446 c CA -1.281 54.474 56.329 -0.956 0.000 1.478 446 c CB 1.805 43.983 42.510 -0.553 0.000 1.922 446 c HN 0.776 nan 8.230 nan 0.000 0.472 447 L N 2.587 122.845 121.223 -1.608 0.000 2.559 447 L HA 0.386 4.725 4.340 -0.002 0.000 0.274 447 L C -0.217 176.383 176.870 -0.449 0.000 1.205 447 L CA 1.408 55.685 54.840 -0.939 0.000 0.907 447 L CB -0.170 41.532 42.059 -0.594 0.000 1.153 447 L HN 0.718 nan 8.230 nan 0.000 0.490 448 M N 4.920 124.373 119.600 -0.244 0.000 2.265 448 M HA 0.414 4.892 4.480 -0.002 0.000 0.251 448 M C 0.226 176.495 176.300 -0.053 0.000 1.005 448 M CA 0.134 55.350 55.300 -0.140 0.000 0.998 448 M CB 1.324 33.836 32.600 -0.147 0.000 2.070 448 M HN 0.879 nan 8.290 nan 0.000 0.476 449 G N 2.555 111.338 108.800 -0.029 0.000 2.578 449 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.275 449 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.275 449 G C -0.464 174.459 174.900 0.038 0.000 1.271 449 G CA 0.047 45.149 45.100 0.003 0.000 0.941 449 G HN 1.024 nan 8.290 nan 0.000 0.564 450 S N -1.223 114.503 115.700 0.044 0.000 2.751 450 S HA 1.020 5.489 4.470 -0.002 0.000 0.310 450 S C 0.861 175.501 174.600 0.067 0.000 1.128 450 S CA 0.539 58.779 58.200 0.067 0.000 0.931 450 S CB 1.535 64.765 63.200 0.051 0.000 1.177 450 S HN 2.981 nan 8.310 nan 0.000 0.530 451 G N 0.311 109.157 108.800 0.076 0.000 2.475 451 G HA2 0.078 4.037 3.960 -0.002 0.000 0.223 451 G HA3 0.078 4.037 3.960 -0.002 0.000 0.223 451 G C -1.234 173.725 174.900 0.099 0.000 1.201 451 G CA -0.078 45.064 45.100 0.070 0.000 0.962 451 G HN 1.337 nan 8.290 nan 0.000 0.586 452 Q N -0.904 118.953 119.800 0.095 0.000 2.456 452 Q HA 0.738 5.077 4.340 -0.002 0.000 0.283 452 Q C -0.496 175.579 176.000 0.124 0.000 1.084 452 Q CA -1.079 54.794 55.803 0.117 0.000 0.801 452 Q CB 2.626 31.423 28.738 0.099 0.000 1.434 452 Q HN 1.151 nan 8.270 nan 0.000 0.419 453 L N 1.775 123.088 121.223 0.151 0.000 2.513 453 L HA -0.070 4.269 4.340 -0.002 0.000 0.272 453 L C -0.112 176.863 176.870 0.175 0.000 1.187 453 L CA -0.041 54.910 54.840 0.184 0.000 0.895 453 L CB 0.403 42.577 42.059 0.192 0.000 1.147 453 L HN 0.714 nan 8.230 nan 0.000 0.483 454 L N 5.573 126.911 121.223 0.191 0.000 2.537 454 L HA 0.319 4.657 4.340 -0.002 0.000 0.224 454 L C -0.474 176.582 176.870 0.310 0.000 1.065 454 L CA 0.674 55.613 54.840 0.166 0.000 0.860 454 L CB 0.056 42.150 42.059 0.059 0.000 1.086 454 L HN 0.563 nan 8.230 nan 0.000 0.482 455 W N 0.238 121.621 121.300 0.138 0.000 3.107 455 W HA 0.342 5.000 4.660 -0.003 0.000 0.331 455 W C -0.773 175.880 176.519 0.223 0.000 1.204 455 W CA -1.642 55.783 57.345 0.134 0.000 1.184 455 W CB 1.187 30.700 29.460 0.087 0.000 1.421 455 W HN 0.030 nan 8.180 nan 0.000 0.544 456 D N 0.553 121.061 120.400 0.179 0.000 2.437 456 D HA 0.541 5.179 4.640 -0.002 0.000 0.259 456 D C -0.829 175.470 176.300 -0.001 0.000 1.118 456 D CA -0.284 53.777 54.000 0.101 0.000 1.017 456 D CB 1.726 42.525 40.800 -0.002 0.000 1.120 456 D HN 0.088 nan 8.370 nan 0.000 0.541 457 T N -0.028 114.568 114.554 0.070 0.000 2.807 457 T HA 0.478 4.827 4.350 -0.002 0.000 0.279 457 T C -0.051 174.642 174.700 -0.011 0.000 0.993 457 T CA -0.754 61.371 62.100 0.041 0.000 0.970 457 T CB 1.332 70.311 68.868 0.185 0.000 0.950 457 T HN 0.466 nan 8.240 nan 0.000 0.441 458 V N 0.856 120.739 119.914 -0.052 0.000 2.715 458 V HA 0.681 4.800 4.120 -0.002 0.000 0.310 458 V C 1.208 177.305 176.094 0.005 0.000 1.054 458 V CA -0.532 61.750 62.300 -0.031 0.000 0.928 458 V CB 1.324 33.107 31.823 -0.066 0.000 1.007 458 V HN 0.936 nan 8.190 nan 0.000 0.437 459 T N -0.816 113.764 114.554 0.043 0.000 2.985 459 T HA 0.230 4.578 4.350 -0.002 0.000 0.266 459 T C 1.670 176.405 174.700 0.058 0.000 1.076 459 T CA 1.420 63.574 62.100 0.089 0.000 1.135 459 T CB -0.321 68.678 68.868 0.219 0.000 0.890 459 T HN 2.515 nan 8.240 nan 0.000 0.480 460 G N 0.582 109.400 108.800 0.031 0.000 2.184 460 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.264 460 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.264 460 G C 0.093 174.990 174.900 -0.006 0.000 0.975 460 G CA 0.128 45.225 45.100 -0.004 0.000 0.642 460 G HN 0.763 nan 8.290 nan 0.000 0.536 461 V N 1.237 121.170 119.914 0.031 0.000 2.465 461 V HA 0.508 4.627 4.120 -0.002 0.000 0.279 461 V C 0.037 176.133 176.094 0.002 0.000 1.045 461 V CA -0.311 61.975 62.300 -0.022 0.000 0.938 461 V CB 1.815 33.541 31.823 -0.162 0.000 0.986 461 V HN 0.345 nan 8.190 nan 0.000 0.467 462 D N 4.493 124.893 120.400 0.001 0.000 2.412 462 D HA 0.296 4.935 4.640 -0.002 0.000 0.224 462 D C 0.824 177.153 176.300 0.047 0.000 1.093 462 D CA -0.332 53.677 54.000 0.016 0.000 0.850 462 D CB 1.392 42.201 40.800 0.014 0.000 1.046 462 D HN 0.482 nan 8.370 nan 0.000 0.507 463 M N 2.506 122.121 119.600 0.025 0.000 2.539 463 M HA -0.079 4.400 4.480 -0.002 0.000 0.261 463 M C 1.589 177.954 176.300 0.107 0.000 1.069 463 M CA 0.662 55.993 55.300 0.053 0.000 1.081 463 M CB 0.139 32.599 32.600 -0.234 0.000 1.412 463 M HN 0.488 nan 8.290 nan 0.000 0.482 464 A N 0.118 122.978 122.820 0.068 0.000 2.123 464 A HA 0.204 4.523 4.320 -0.002 0.000 0.214 464 A C 1.157 178.798 177.584 0.095 0.000 1.152 464 A CA 0.176 52.257 52.037 0.074 0.000 0.728 464 A CB -0.093 18.930 19.000 0.038 0.000 0.814 464 A HN 0.332 nan 8.150 nan 0.000 0.464 465 L N 0.000 121.278 121.223 0.091 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 42.083 42.059 0.040 0.000 0.961 465 L HN 0.000 nan 8.230 nan 0.000 0.502