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 2hi0_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKYKAAIFD XDGTILDTSA DLTSALNYAF EQTGHRHDFT VEDIKNFFGS DATA SEQUENCE GVVVAVTRAL AYEAGSSRES LVAFGTKDEQ IPEAVTQTEV NRVLEVFKPY DATA SEQUENCE YADHCQIKTG PFPGILDLXK NLRQKGVKLA VVSNKPNEAV QVLVEELFPG DATA SEQUENCE SFDFALGEKS GIRRKPAPDX TSECVKVLGV PRDKCVYIGD SEIDIQTARN DATA SEQUENCE SEXDEIAVNW GFRSVPFLQK HGATVIVDTA EKLEEAILGE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.882 174.900 -0.030 0.000 0.946 0 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 Y N 1.534 121.834 120.300 0.000 0.000 2.373 3 Y HA 0.404 4.951 4.550 -0.005 0.000 0.336 3 Y C 0.258 176.160 175.900 0.004 0.000 0.979 3 Y CA -0.895 57.202 58.100 -0.004 0.000 1.080 3 Y CB 2.063 40.514 38.460 -0.015 0.000 1.190 3 Y HN -0.075 nan 8.280 nan 0.000 0.446 4 K N 1.723 122.215 120.400 0.153 0.000 2.400 4 K HA 0.495 4.812 4.320 -0.005 0.000 0.194 4 K C 0.076 176.731 176.600 0.093 0.000 1.033 4 K CA 0.514 56.858 56.287 0.095 0.000 1.021 4 K CB 0.544 33.082 32.500 0.063 0.000 0.808 4 K HN 0.561 nan 8.250 nan 0.000 0.505 5 A N 0.915 123.794 122.820 0.099 0.000 2.422 5 A HA 0.737 5.054 4.320 -0.005 0.000 0.302 5 A C -1.517 176.066 177.584 -0.003 0.000 1.041 5 A CA -0.738 51.334 52.037 0.058 0.000 0.708 5 A CB 1.698 20.719 19.000 0.036 0.000 1.257 5 A HN 0.079 nan 8.150 nan 0.000 0.414 6 A N 2.406 125.217 122.820 -0.015 0.000 2.319 6 A HA 0.728 5.045 4.320 -0.005 0.000 0.310 6 A C -0.799 176.642 177.584 -0.238 0.000 1.152 6 A CA -0.288 51.615 52.037 -0.223 0.000 0.783 6 A CB 0.293 19.180 19.000 -0.188 0.000 1.184 6 A HN 0.732 nan 8.150 nan 0.000 0.474 7 I N 2.718 123.031 120.570 -0.428 0.000 2.355 7 I HA 0.401 4.568 4.170 -0.005 0.000 0.288 7 I C -1.198 174.444 176.117 -0.791 0.000 0.999 7 I CA -0.247 60.858 61.300 -0.324 0.000 1.163 7 I CB 1.130 39.062 38.000 -0.112 0.000 1.316 7 I HN 0.524 nan 8.210 nan 0.000 0.454 8 F N 3.630 123.323 119.950 -0.427 0.000 2.443 8 F HA 0.344 4.869 4.527 -0.004 0.000 0.335 8 F C 0.633 176.169 175.800 -0.439 0.000 1.104 8 F CA -0.633 57.086 58.000 -0.467 0.000 1.013 8 F CB 1.033 39.893 39.000 -0.234 0.000 1.136 8 F HN 0.404 nan 8.300 nan 0.000 0.470 12 G N 1.347 110.105 108.800 -0.070 0.000 2.184 12 G HA2 -0.351 3.607 3.960 -0.005 0.000 0.264 12 G HA3 -0.351 3.607 3.960 -0.005 0.000 0.264 12 G C 0.770 175.699 174.900 0.047 0.000 0.975 12 G CA 1.480 46.592 45.100 0.020 0.000 0.642 12 G HN 0.535 nan 8.290 nan 0.000 0.536 13 T N -0.422 114.268 114.554 0.226 0.000 3.330 13 T HA 0.314 4.661 4.350 -0.005 0.000 0.240 13 T C 2.268 177.293 174.700 0.542 0.000 0.988 13 T CA 0.956 63.160 62.100 0.173 0.000 1.253 13 T CB -0.058 68.839 68.868 0.047 0.000 1.163 13 T HN 0.741 nan 8.240 nan 0.000 0.382 14 I N -1.190 119.633 120.570 0.422 0.000 3.526 14 I HA 0.469 4.636 4.170 -0.005 0.000 0.294 14 I C -0.144 176.272 176.117 0.498 0.000 1.229 14 I CA 0.181 61.728 61.300 0.411 0.000 1.408 14 I CB 0.316 38.342 38.000 0.044 0.000 1.127 14 I HN 0.026 nan 8.210 nan 0.000 0.439 15 L N 2.154 123.605 121.223 0.380 0.000 2.362 15 L HA 0.432 4.769 4.340 -0.005 0.000 0.275 15 L C -1.068 175.727 176.870 -0.125 0.000 0.998 15 L CA -0.638 54.267 54.840 0.108 0.000 0.820 15 L CB 2.051 44.200 42.059 0.149 0.000 1.270 15 L HN -0.008 nan 8.230 nan 0.000 0.415 16 D N 1.533 121.555 120.400 -0.630 0.000 2.453 16 D HA 0.093 4.730 4.640 -0.005 0.000 0.223 16 D C 0.940 177.163 176.300 -0.128 0.000 1.183 16 D CA -0.087 53.516 54.000 -0.662 0.000 0.933 16 D CB 0.890 41.139 40.800 -0.918 0.000 1.038 16 D HN 0.640 nan 8.370 nan 0.000 0.513 17 T N -1.291 113.319 114.554 0.093 0.000 3.023 17 T HA -0.025 4.322 4.350 -0.005 0.000 0.253 17 T C 1.796 176.582 174.700 0.144 0.000 1.038 17 T CA 0.378 62.561 62.100 0.139 0.000 0.962 17 T CB -0.048 68.930 68.868 0.184 0.000 1.018 17 T HN 0.184 nan 8.240 nan 0.000 0.521 18 S N 2.271 118.062 115.700 0.153 0.000 2.399 18 S HA 0.059 4.527 4.470 -0.005 0.000 0.231 18 S C 2.385 176.973 174.600 -0.020 0.000 1.022 18 S CA 0.698 58.886 58.200 -0.020 0.000 0.983 18 S CB -0.846 62.246 63.200 -0.179 0.000 0.803 18 S HN 0.661 nan 8.310 nan 0.000 0.480 19 A N 2.492 125.325 122.820 0.021 0.000 1.877 19 A HA -0.114 4.204 4.320 -0.005 0.000 0.216 19 A C 1.994 179.627 177.584 0.081 0.000 1.186 19 A CA 1.703 53.763 52.037 0.037 0.000 0.620 19 A CB -0.886 18.133 19.000 0.032 0.000 0.822 19 A HN 0.461 nan 8.150 nan 0.000 0.443 20 D N -0.106 120.360 120.400 0.110 0.000 2.144 20 D HA -0.062 4.576 4.640 -0.005 0.000 0.200 20 D C 1.943 178.402 176.300 0.265 0.000 0.978 20 D CA 0.765 54.877 54.000 0.187 0.000 0.833 20 D CB -0.285 40.628 40.800 0.189 0.000 0.961 20 D HN 0.435 nan 8.370 nan 0.000 0.470 21 L N 0.512 121.823 121.223 0.147 0.000 2.046 21 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 21 L C 2.451 179.413 176.870 0.154 0.000 1.077 21 L CA 1.121 55.952 54.840 -0.016 0.000 0.747 21 L CB -0.564 41.247 42.059 -0.414 0.000 0.896 21 L HN 0.026 nan 8.230 nan 0.000 0.432 22 T N -1.086 113.536 114.554 0.113 0.000 2.674 22 T HA -0.164 4.183 4.350 -0.005 0.000 0.265 22 T C 2.141 176.976 174.700 0.224 0.000 1.039 22 T CA 1.693 63.883 62.100 0.149 0.000 1.150 22 T CB -0.134 68.778 68.868 0.074 0.000 0.864 22 T HN 0.267 nan 8.240 nan 0.000 0.427 23 S N 1.444 117.271 115.700 0.211 0.000 2.359 23 S HA -0.078 4.389 4.470 -0.005 0.000 0.224 23 S C 2.553 177.333 174.600 0.301 0.000 1.035 23 S CA 1.090 59.428 58.200 0.229 0.000 1.018 23 S CB -0.581 62.738 63.200 0.199 0.000 0.876 23 S HN 0.590 nan 8.310 nan 0.000 0.448 24 A N 1.027 124.086 122.820 0.398 0.000 1.898 24 A HA 0.021 4.338 4.320 -0.005 0.000 0.216 24 A C 2.112 180.062 177.584 0.611 0.000 1.181 24 A CA 1.112 53.445 52.037 0.493 0.000 0.620 24 A CB -0.651 18.666 19.000 0.527 0.000 0.819 24 A HN 0.387 nan 8.150 nan 0.000 0.442 25 L N 0.482 122.097 121.223 0.654 0.000 2.017 25 L HA -0.165 4.173 4.340 -0.005 0.000 0.208 25 L C 1.954 179.088 176.870 0.440 0.000 1.073 25 L CA 2.056 57.203 54.840 0.512 0.000 0.745 25 L CB -0.730 41.472 42.059 0.238 0.000 0.894 25 L HN 0.332 nan 8.230 nan 0.000 0.432 26 N N -1.461 117.465 118.700 0.376 0.000 2.120 26 N HA -0.263 4.474 4.740 -0.005 0.000 0.188 26 N C 1.848 177.518 175.510 0.266 0.000 1.024 26 N CA 1.604 54.854 53.050 0.333 0.000 0.852 26 N CB -0.546 38.102 38.487 0.269 0.000 1.003 26 N HN 0.495 nan 8.380 nan 0.000 0.424 27 Y N 1.657 121.988 120.300 0.053 0.000 2.081 27 Y HA -0.240 4.307 4.550 -0.005 0.000 0.280 27 Y C 2.336 178.198 175.900 -0.064 0.000 1.163 27 Y CA 2.141 60.142 58.100 -0.165 0.000 1.135 27 Y CB -0.504 37.572 38.460 -0.641 0.000 0.970 27 Y HN 0.088 nan 8.280 nan 0.000 0.498 28 A N -0.233 122.711 122.820 0.207 0.000 1.877 28 A HA -0.179 4.138 4.320 -0.005 0.000 0.216 28 A C 2.078 179.780 177.584 0.197 0.000 1.186 28 A CA 1.747 53.926 52.037 0.237 0.000 0.620 28 A CB -1.433 17.876 19.000 0.515 0.000 0.822 28 A HN 0.525 nan 8.150 nan 0.000 0.443 29 F N -0.019 120.001 119.950 0.116 0.000 2.102 29 F HA -0.139 4.385 4.527 -0.005 0.000 0.298 29 F C 2.398 178.257 175.800 0.099 0.000 1.105 29 F CA 1.738 59.837 58.000 0.166 0.000 1.239 29 F CB -0.582 38.571 39.000 0.255 0.000 0.991 29 F HN 0.450 nan 8.300 nan 0.000 0.474 30 E N -0.325 119.939 120.200 0.106 0.000 2.051 30 E HA -0.238 4.109 4.350 -0.005 0.000 0.192 30 E C 2.135 178.597 176.600 -0.231 0.000 0.991 30 E CA 1.218 57.479 56.400 -0.232 0.000 0.799 30 E CB -0.054 29.267 29.700 -0.632 0.000 0.748 30 E HN 0.307 nan 8.360 nan 0.000 0.449 31 Q N -0.373 119.245 119.800 -0.303 0.000 2.297 31 Q HA -0.113 4.224 4.340 -0.005 0.000 0.208 31 Q C 1.891 177.812 176.000 -0.131 0.000 0.981 31 Q CA 1.811 57.449 55.803 -0.275 0.000 0.876 31 Q CB -0.080 28.439 28.738 -0.364 0.000 0.921 31 Q HN 0.445 nan 8.270 nan 0.000 0.446 32 T N -4.495 110.018 114.554 -0.070 0.000 3.134 32 T HA 0.440 4.787 4.350 -0.005 0.000 0.260 32 T C 1.050 175.694 174.700 -0.094 0.000 1.027 32 T CA 0.378 62.457 62.100 -0.034 0.000 0.913 32 T CB 0.631 69.510 68.868 0.018 0.000 1.046 32 T HN 0.321 nan 8.240 nan 0.000 0.553 33 G N 1.297 110.033 108.800 -0.108 0.000 2.132 33 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.234 33 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.234 33 G C -0.103 174.650 174.900 -0.244 0.000 0.989 33 G CA -0.132 44.864 45.100 -0.173 0.000 0.676 33 G HN 0.690 nan 8.290 nan 0.000 0.522 34 H N -0.273 118.811 119.070 0.024 0.000 2.559 34 H HA 0.472 5.025 4.556 -0.004 0.000 0.343 34 H C 0.961 176.427 175.328 0.231 0.000 1.209 34 H CA -0.621 55.481 56.048 0.091 0.000 1.287 34 H CB 0.905 30.670 29.762 0.006 0.000 1.650 34 H HN 0.183 nan 8.280 nan 0.000 0.567 35 R N 0.949 121.610 120.500 0.268 0.000 2.694 35 R HA 0.037 4.374 4.340 -0.005 0.000 0.268 35 R C 0.295 176.583 176.300 -0.021 0.000 1.061 35 R CA 0.163 56.257 56.100 -0.011 0.000 1.133 35 R CB 0.266 30.479 30.300 -0.145 0.000 1.020 35 R HN 0.774 nan 8.270 nan 0.000 0.475 36 H N 0.272 119.258 119.070 -0.139 0.000 3.038 36 H HA 0.106 4.659 4.556 -0.005 0.000 0.223 36 H C -1.052 174.185 175.328 -0.152 0.000 1.400 36 H CA -0.498 55.472 56.048 -0.129 0.000 1.153 36 H CB 0.042 29.829 29.762 0.041 0.000 2.234 36 H HN 0.637 nan 8.280 nan 0.000 0.541 37 D N 0.298 120.486 120.400 -0.353 0.000 2.788 37 D HA 0.106 4.744 4.640 -0.005 0.000 0.289 37 D C -0.244 175.983 176.300 -0.122 0.000 1.340 37 D CA -0.631 53.259 54.000 -0.183 0.000 0.831 37 D CB -0.742 39.943 40.800 -0.192 0.000 1.103 37 D HN -0.004 nan 8.370 nan 0.000 0.476 38 F N 1.949 121.916 119.950 0.028 0.000 2.506 38 F HA 0.273 4.798 4.527 -0.004 0.000 0.351 38 F C 1.846 177.635 175.800 -0.018 0.000 1.136 38 F CA -0.338 57.672 58.000 0.017 0.000 1.298 38 F CB 0.590 39.605 39.000 0.026 0.000 1.145 38 F HN -0.103 nan 8.300 nan 0.000 0.593 39 T N -1.434 113.208 114.554 0.147 0.000 2.912 39 T HA 0.365 4.712 4.350 -0.005 0.000 0.280 39 T C 0.996 175.655 174.700 -0.068 0.000 0.989 39 T CA -0.906 61.208 62.100 0.023 0.000 0.995 39 T CB 1.349 70.209 68.868 -0.013 0.000 1.077 39 T HN 0.295 nan 8.240 nan 0.000 0.531 40 V N 0.851 120.716 119.914 -0.081 0.000 2.392 40 V HA -0.127 3.990 4.120 -0.005 0.000 0.249 40 V C 2.843 178.776 176.094 -0.268 0.000 1.059 40 V CA 2.380 64.587 62.300 -0.155 0.000 1.051 40 V CB -1.059 30.701 31.823 -0.106 0.000 0.658 40 V HN 1.011 nan 8.190 nan 0.000 0.455 41 E N 0.416 120.479 120.200 -0.228 0.000 2.106 41 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 41 E C 1.826 178.154 176.600 -0.454 0.000 0.984 41 E CA 1.445 57.674 56.400 -0.284 0.000 0.806 41 E CB -0.319 29.268 29.700 -0.188 0.000 0.750 41 E HN 0.599 nan 8.360 nan 0.000 0.458 42 D N -0.198 119.899 120.400 -0.505 0.000 2.097 42 D HA -0.159 4.478 4.640 -0.005 0.000 0.195 42 D C 1.917 177.360 176.300 -1.429 0.000 0.989 42 D CA 0.973 54.399 54.000 -0.957 0.000 0.827 42 D CB -0.235 40.149 40.800 -0.693 0.000 0.966 42 D HN 0.230 nan 8.370 nan 0.000 0.456 43 I N 1.296 121.343 120.570 -0.871 0.000 2.264 43 I HA -0.219 3.948 4.170 -0.005 0.000 0.248 43 I C 2.117 177.915 176.117 -0.531 0.000 1.111 43 I CA 1.215 62.167 61.300 -0.579 0.000 1.382 43 I CB -0.157 37.705 38.000 -0.229 0.000 1.060 43 I HN -0.072 nan 8.210 nan 0.000 0.418 44 K N 0.052 120.030 120.400 -0.702 0.000 2.280 44 K HA -0.101 4.216 4.320 -0.005 0.000 0.202 44 K C 1.579 177.949 176.600 -0.383 0.000 1.047 44 K CA 0.971 56.826 56.287 -0.719 0.000 0.942 44 K CB -0.232 31.891 32.500 -0.629 0.000 0.739 44 K HN 0.438 nan 8.250 nan 0.000 0.457 45 N N -0.299 118.085 118.700 -0.527 0.000 2.424 45 N HA 0.001 4.739 4.740 -0.005 0.000 0.178 45 N C 1.098 176.458 175.510 -0.249 0.000 1.060 45 N CA 0.726 53.517 53.050 -0.432 0.000 0.901 45 N CB 0.242 38.406 38.487 -0.538 0.000 0.979 45 N HN 0.086 nan 8.380 nan 0.000 0.451 46 F N 0.370 120.121 119.950 -0.331 0.000 2.262 46 F HA 0.252 4.776 4.527 -0.005 0.000 0.292 46 F C 1.047 176.587 175.800 -0.434 0.000 1.081 46 F CA -0.367 57.360 58.000 -0.455 0.000 1.355 46 F CB -0.875 37.727 39.000 -0.664 0.000 1.069 46 F HN -0.215 nan 8.300 nan 0.000 0.506 47 F N -0.442 119.556 119.950 0.080 0.000 2.368 47 F HA 0.534 5.058 4.527 -0.005 0.000 0.315 47 F C 1.361 177.238 175.800 0.129 0.000 1.145 47 F CA 0.639 58.715 58.000 0.127 0.000 1.095 47 F CB 0.920 40.053 39.000 0.221 0.000 1.286 47 F HN 0.120 nan 8.300 nan 0.000 0.530 48 G N -0.220 108.736 108.800 0.260 0.000 2.617 48 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.197 48 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.197 48 G C 0.638 175.587 174.900 0.081 0.000 1.017 48 G CA 0.069 45.242 45.100 0.122 0.000 0.713 48 G HN 0.516 nan 8.290 nan 0.000 0.481 49 S N 1.087 116.829 115.700 0.069 0.000 2.664 49 S HA 0.572 5.039 4.470 -0.005 0.000 0.245 49 S C 0.816 175.444 174.600 0.048 0.000 1.019 49 S CA 1.070 59.298 58.200 0.047 0.000 0.996 49 S CB 0.707 63.927 63.200 0.034 0.000 0.878 49 S HN 2.185 nan 8.310 nan 0.000 0.493 50 G N 0.890 109.741 108.800 0.085 0.000 2.707 50 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.686 50 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.686 50 G C 0.530 175.465 174.900 0.059 0.000 1.315 50 G CA -0.476 44.684 45.100 0.101 0.000 0.832 50 G HN 0.741 nan 8.290 nan 0.000 0.573 51 V N -1.577 118.403 119.914 0.109 0.000 2.548 51 V HA -0.028 4.089 4.120 -0.005 0.000 0.249 51 V C 2.731 178.788 176.094 -0.062 0.000 1.055 51 V CA 2.420 64.756 62.300 0.059 0.000 1.065 51 V CB -0.932 31.030 31.823 0.232 0.000 0.681 51 V HN 1.208 nan 8.190 nan 0.000 0.462 52 V N 0.389 120.295 119.914 -0.014 0.000 2.295 52 V HA -0.189 3.928 4.120 -0.005 0.000 0.246 52 V C 2.705 178.757 176.094 -0.070 0.000 1.049 52 V CA 2.194 64.474 62.300 -0.033 0.000 1.024 52 V CB -0.501 31.321 31.823 -0.003 0.000 0.648 52 V HN 0.459 nan 8.190 nan 0.000 0.447 53 V N 0.295 120.175 119.914 -0.056 0.000 2.407 53 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 53 V C 2.687 178.694 176.094 -0.146 0.000 1.055 53 V CA 1.871 64.148 62.300 -0.038 0.000 1.049 53 V CB -1.118 30.710 31.823 0.009 0.000 0.662 53 V HN 0.553 nan 8.190 nan 0.000 0.455 54 A N -0.129 122.503 122.820 -0.313 0.000 1.877 54 A HA -0.165 4.153 4.320 -0.005 0.000 0.216 54 A C 2.372 179.582 177.584 -0.623 0.000 1.186 54 A CA 2.180 53.828 52.037 -0.648 0.000 0.620 54 A CB -0.681 17.503 19.000 -1.359 0.000 0.822 54 A HN 0.343 nan 8.150 nan 0.000 0.443 55 V N -0.242 119.409 119.914 -0.437 0.000 2.548 55 V HA -0.182 3.935 4.120 -0.005 0.000 0.249 55 V C 2.695 178.672 176.094 -0.196 0.000 1.055 55 V CA 2.283 64.408 62.300 -0.293 0.000 1.065 55 V CB -1.172 30.545 31.823 -0.176 0.000 0.681 55 V HN 0.617 nan 8.190 nan 0.000 0.462 56 T N -0.206 114.270 114.554 -0.130 0.000 2.708 56 T HA -0.210 4.138 4.350 -0.005 0.000 0.266 56 T C 2.086 176.843 174.700 0.095 0.000 1.037 56 T CA 1.564 63.663 62.100 -0.002 0.000 1.146 56 T CB -0.240 68.652 68.868 0.040 0.000 0.865 56 T HN 0.400 nan 8.240 nan 0.000 0.435 57 R N 0.899 121.382 120.500 -0.028 0.000 2.083 57 R HA -0.043 4.294 4.340 -0.005 0.000 0.237 57 R C 2.818 178.742 176.300 -0.628 0.000 1.137 57 R CA 1.440 57.345 56.100 -0.325 0.000 0.951 57 R CB -0.519 29.528 30.300 -0.421 0.000 0.851 57 R HN 0.385 nan 8.270 nan 0.000 0.434 58 A N 0.947 123.130 122.820 -1.061 0.000 1.898 58 A HA -0.109 4.208 4.320 -0.005 0.000 0.216 58 A C 2.166 179.626 177.584 -0.207 0.000 1.181 58 A CA 1.088 52.306 52.037 -1.365 0.000 0.620 58 A CB -0.461 17.624 19.000 -1.524 0.000 0.819 58 A HN 0.181 nan 8.150 nan 0.000 0.442 59 L N -0.849 120.388 121.223 0.023 0.000 2.056 59 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 59 L C 3.083 180.034 176.870 0.136 0.000 1.078 59 L CA 1.023 55.944 54.840 0.135 0.000 0.749 59 L CB -0.502 41.552 42.059 -0.009 0.000 0.901 59 L HN 0.439 nan 8.230 nan 0.000 0.433 60 A N -0.909 121.988 122.820 0.128 0.000 1.898 60 A HA -0.270 4.047 4.320 -0.005 0.000 0.216 60 A C 2.173 179.860 177.584 0.171 0.000 1.181 60 A CA 1.351 53.501 52.037 0.188 0.000 0.620 60 A CB -0.819 18.393 19.000 0.354 0.000 0.819 60 A HN 0.422 nan 8.150 nan 0.000 0.442 61 Y N 0.515 120.824 120.300 0.016 0.000 2.181 61 Y HA -0.198 4.349 4.550 -0.005 0.000 0.288 61 Y C 2.382 178.386 175.900 0.173 0.000 1.146 61 Y CA 2.090 60.248 58.100 0.097 0.000 1.164 61 Y CB -0.269 38.288 38.460 0.161 0.000 0.982 61 Y HN 0.542 nan 8.280 nan 0.000 0.515 62 E N -0.232 120.142 120.200 0.289 0.000 2.118 62 E HA -0.237 4.110 4.350 -0.005 0.000 0.195 62 E C 1.987 178.630 176.600 0.072 0.000 0.992 62 E CA 1.135 57.655 56.400 0.200 0.000 0.804 62 E CB -0.292 29.609 29.700 0.335 0.000 0.741 62 E HN 0.504 nan 8.360 nan 0.000 0.458 63 A N -0.347 122.523 122.820 0.082 0.000 2.206 63 A HA 0.202 4.519 4.320 -0.005 0.000 0.211 63 A C 1.662 179.248 177.584 0.004 0.000 1.158 63 A CA 1.067 53.134 52.037 0.051 0.000 0.761 63 A CB -0.105 18.940 19.000 0.074 0.000 0.801 63 A HN 0.506 nan 8.150 nan 0.000 0.473 64 G N -1.622 107.147 108.800 -0.051 0.000 2.183 64 G HA2 -0.148 3.810 3.960 -0.005 0.000 0.168 64 G HA3 -0.148 3.810 3.960 -0.005 0.000 0.168 64 G C 0.243 175.105 174.900 -0.062 0.000 1.008 64 G CA 0.091 45.135 45.100 -0.093 0.000 0.677 64 G HN 0.499 nan 8.290 nan 0.000 0.498 65 S N 1.106 116.806 115.700 -0.000 0.000 2.560 65 S HA 0.515 4.982 4.470 -0.005 0.000 0.284 65 S C 1.073 175.734 174.600 0.102 0.000 1.327 65 S CA 0.375 58.621 58.200 0.077 0.000 1.055 65 S CB 1.194 64.481 63.200 0.145 0.000 0.868 65 S HN 1.526 nan 8.310 nan 0.000 0.506 66 S N 3.137 118.902 115.700 0.107 0.000 2.584 66 S HA 0.210 4.677 4.470 -0.005 0.000 0.270 66 S C 1.097 175.802 174.600 0.175 0.000 1.346 66 S CA -0.600 57.683 58.200 0.138 0.000 1.018 66 S CB 0.488 63.742 63.200 0.089 0.000 0.899 66 S HN 0.700 nan 8.310 nan 0.000 0.542 67 R N 0.706 121.317 120.500 0.184 0.000 2.096 67 R HA -0.129 4.209 4.340 -0.005 0.000 0.235 67 R C 2.263 178.567 176.300 0.007 0.000 1.127 67 R CA 1.698 57.828 56.100 0.050 0.000 0.968 67 R CB -0.490 29.802 30.300 -0.013 0.000 0.861 67 R HN 0.877 nan 8.270 nan 0.000 0.440 68 E N 1.024 121.254 120.200 0.049 0.000 2.110 68 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 68 E C 1.799 178.430 176.600 0.052 0.000 0.988 68 E CA 1.843 58.282 56.400 0.064 0.000 0.804 68 E CB -0.048 29.699 29.700 0.079 0.000 0.745 68 E HN 0.292 nan 8.360 nan 0.000 0.458 69 S N -0.172 115.553 115.700 0.041 0.000 2.447 69 S HA -0.086 4.381 4.470 -0.005 0.000 0.233 69 S C 1.931 176.490 174.600 -0.068 0.000 1.006 69 S CA 0.898 59.133 58.200 0.059 0.000 0.957 69 S CB -0.481 62.785 63.200 0.110 0.000 0.773 69 S HN 0.363 nan 8.310 nan 0.000 0.507 70 L N 1.022 122.081 121.223 -0.273 0.000 2.291 70 L HA 0.029 4.366 4.340 -0.005 0.000 0.214 70 L C 2.486 179.172 176.870 -0.308 0.000 1.120 70 L CA 0.396 54.821 54.840 -0.691 0.000 0.799 70 L CB -0.708 41.042 42.059 -0.514 0.000 0.925 70 L HN 0.224 nan 8.230 nan 0.000 0.446 71 V N 0.649 120.528 119.914 -0.059 0.000 2.332 71 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 71 V C 2.671 178.841 176.094 0.127 0.000 1.055 71 V CA 1.995 64.333 62.300 0.063 0.000 1.038 71 V CB -0.859 31.074 31.823 0.184 0.000 0.651 71 V HN 0.517 nan 8.190 nan 0.000 0.450 72 A N -1.212 121.718 122.820 0.183 0.000 2.167 72 A HA 0.101 4.418 4.320 -0.005 0.000 0.214 72 A C 0.792 178.557 177.584 0.302 0.000 1.151 72 A CA 0.040 52.207 52.037 0.216 0.000 0.735 72 A CB -0.526 18.588 19.000 0.190 0.000 0.802 72 A HN 0.364 nan 8.150 nan 0.000 0.467 73 F N 0.092 120.053 119.950 0.019 0.000 2.623 73 F HA 0.361 4.885 4.527 -0.005 0.000 0.383 73 F C 1.708 177.503 175.800 -0.007 0.000 1.077 73 F CA 1.050 59.048 58.000 -0.004 0.000 1.268 73 F CB -0.266 38.719 39.000 -0.025 0.000 1.053 73 F HN 0.305 nan 8.300 nan 0.000 0.571 74 G N 1.389 110.263 108.800 0.123 0.000 2.175 74 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.244 74 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.244 74 G C 0.234 175.161 174.900 0.045 0.000 0.982 74 G CA 0.172 45.309 45.100 0.063 0.000 0.641 74 G HN 1.028 nan 8.290 nan 0.000 0.527 75 T N -2.689 111.898 114.554 0.054 0.000 2.940 75 T HA 0.621 4.968 4.350 -0.005 0.000 0.288 75 T C 1.330 176.042 174.700 0.020 0.000 1.045 75 T CA 0.909 63.033 62.100 0.041 0.000 1.018 75 T CB 1.768 70.673 68.868 0.062 0.000 1.151 75 T HN 1.074 nan 8.240 nan 0.000 0.529 76 K N -0.280 120.128 120.400 0.014 0.000 2.360 76 K HA -0.072 4.245 4.320 -0.005 0.000 0.201 76 K C 0.728 177.331 176.600 0.006 0.000 1.046 76 K CA 1.509 57.798 56.287 0.003 0.000 0.940 76 K CB -1.177 31.325 32.500 0.003 0.000 0.748 76 K HN 0.775 nan 8.250 nan 0.000 0.465 77 D N 1.508 121.922 120.400 0.023 0.000 2.340 77 D HA 0.016 4.653 4.640 -0.005 0.000 0.217 77 D C 0.083 176.407 176.300 0.040 0.000 1.081 77 D CA 0.070 54.089 54.000 0.030 0.000 0.842 77 D CB -0.047 40.779 40.800 0.044 0.000 0.934 77 D HN 0.866 nan 8.370 nan 0.000 0.511 78 E N 1.099 121.312 120.200 0.022 0.000 2.442 78 E HA -0.021 4.327 4.350 -0.005 0.000 0.262 78 E C -0.180 176.389 176.600 -0.053 0.000 1.004 78 E CA 0.225 56.625 56.400 -0.000 0.000 0.928 78 E CB 0.581 30.208 29.700 -0.122 0.000 0.937 78 E HN -0.072 nan 8.360 nan 0.000 0.446 79 Q N 3.626 123.418 119.800 -0.014 0.000 2.644 79 Q HA 0.318 4.655 4.340 -0.005 0.000 0.245 79 Q C -0.456 175.483 176.000 -0.102 0.000 1.064 79 Q CA -0.329 55.464 55.803 -0.016 0.000 0.860 79 Q CB 0.533 29.321 28.738 0.084 0.000 1.145 79 Q HN 0.595 nan 8.270 nan 0.000 0.515 80 I N 3.606 123.991 120.570 -0.308 0.000 2.416 80 I HA 0.147 4.315 4.170 -0.005 0.000 0.288 80 I C -1.756 174.285 176.117 -0.128 0.000 1.051 80 I CA -1.691 59.355 61.300 -0.424 0.000 1.375 80 I CB 0.551 38.225 38.000 -0.543 0.000 1.407 80 I HN 0.117 nan 8.210 nan 0.000 0.516 81 P HA 0.036 nan 4.420 nan 0.000 0.267 81 P C 0.302 177.598 177.300 -0.007 0.000 1.200 81 P CA -0.122 62.992 63.100 0.023 0.000 0.772 81 P CB 0.548 32.293 31.700 0.075 0.000 0.855 82 E N 1.244 121.442 120.200 -0.004 0.000 2.333 82 E HA -0.165 4.182 4.350 -0.005 0.000 0.198 82 E C 1.700 178.299 176.600 -0.001 0.000 1.007 82 E CA 1.027 57.421 56.400 -0.009 0.000 0.845 82 E CB -0.183 29.513 29.700 -0.006 0.000 0.766 82 E HN 0.519 nan 8.360 nan 0.000 0.507 83 A N 0.833 123.660 122.820 0.013 0.000 2.067 83 A HA -0.026 4.291 4.320 -0.005 0.000 0.219 83 A C 1.133 178.730 177.584 0.021 0.000 1.158 83 A CA 0.483 52.533 52.037 0.022 0.000 0.661 83 A CB 0.276 19.298 19.000 0.038 0.000 0.801 83 A HN 0.021 nan 8.150 nan 0.000 0.452 84 V N 1.434 121.354 119.914 0.009 0.000 2.370 84 V HA 0.463 4.580 4.120 -0.005 0.000 0.279 84 V C 0.320 176.396 176.094 -0.029 0.000 1.029 84 V CA 0.058 62.356 62.300 -0.003 0.000 0.870 84 V CB 1.074 32.902 31.823 0.008 0.000 0.984 84 V HN 0.483 nan 8.190 nan 0.000 0.451 85 T N 1.610 116.147 114.554 -0.027 0.000 2.885 85 T HA 0.358 4.705 4.350 -0.005 0.000 0.285 85 T C 0.549 175.225 174.700 -0.039 0.000 1.019 85 T CA -0.769 61.311 62.100 -0.033 0.000 1.010 85 T CB 2.055 70.910 68.868 -0.021 0.000 1.022 85 T HN 0.403 nan 8.240 nan 0.000 0.466 86 Q N 1.395 121.170 119.800 -0.040 0.000 2.226 86 Q HA -0.055 4.283 4.340 -0.005 0.000 0.204 86 Q C 2.143 178.128 176.000 -0.024 0.000 0.975 86 Q CA 1.650 57.432 55.803 -0.035 0.000 0.866 86 Q CB -0.905 27.813 28.738 -0.033 0.000 0.915 86 Q HN 0.879 nan 8.270 nan 0.000 0.440 87 T N 1.117 115.659 114.554 -0.019 0.000 2.708 87 T HA -0.173 4.174 4.350 -0.005 0.000 0.266 87 T C 1.768 176.460 174.700 -0.014 0.000 1.037 87 T CA 1.647 63.740 62.100 -0.012 0.000 1.146 87 T CB -0.078 68.785 68.868 -0.009 0.000 0.865 87 T HN 0.255 nan 8.240 nan 0.000 0.435 88 E N 0.816 121.004 120.200 -0.020 0.000 2.106 88 E HA -0.072 4.275 4.350 -0.005 0.000 0.192 88 E C 2.127 178.689 176.600 -0.064 0.000 0.984 88 E CA 0.637 57.021 56.400 -0.028 0.000 0.806 88 E CB -0.591 29.100 29.700 -0.016 0.000 0.750 88 E HN 0.232 nan 8.360 nan 0.000 0.458 89 V N 1.586 121.461 119.914 -0.066 0.000 2.252 89 V HA -0.340 3.777 4.120 -0.005 0.000 0.249 89 V C 1.936 178.012 176.094 -0.031 0.000 1.056 89 V CA 2.189 64.448 62.300 -0.069 0.000 1.022 89 V CB -0.722 31.067 31.823 -0.055 0.000 0.641 89 V HN 0.349 nan 8.190 nan 0.000 0.445 90 N N -0.288 118.407 118.700 -0.009 0.000 2.223 90 N HA -0.156 4.581 4.740 -0.005 0.000 0.185 90 N C 1.942 177.469 175.510 0.028 0.000 1.016 90 N CA 1.323 54.384 53.050 0.018 0.000 0.863 90 N CB -0.443 38.054 38.487 0.017 0.000 0.983 90 N HN 0.480 nan 8.380 nan 0.000 0.429 91 R N 0.641 121.146 120.500 0.010 0.000 2.073 91 R HA 0.021 4.358 4.340 -0.005 0.000 0.229 91 R C 1.793 178.107 176.300 0.024 0.000 1.120 91 R CA 0.736 56.846 56.100 0.017 0.000 0.967 91 R CB -0.034 30.269 30.300 0.006 0.000 0.862 91 R HN -0.046 nan 8.270 nan 0.000 0.436 92 V N 1.290 121.195 119.914 -0.014 0.000 2.358 92 V HA -0.226 3.891 4.120 -0.005 0.000 0.246 92 V C 2.300 178.470 176.094 0.128 0.000 1.047 92 V CA 1.542 63.837 62.300 -0.008 0.000 1.035 92 V CB -0.358 31.358 31.823 -0.179 0.000 0.658 92 V HN 0.348 nan 8.190 nan 0.000 0.452 93 L N -0.036 121.261 121.223 0.122 0.000 2.191 93 L HA -0.210 4.127 4.340 -0.005 0.000 0.212 93 L C 2.570 179.580 176.870 0.234 0.000 1.103 93 L CA 1.727 56.700 54.840 0.223 0.000 0.769 93 L CB -0.526 41.627 42.059 0.158 0.000 0.908 93 L HN 0.464 nan 8.230 nan 0.000 0.438 94 E N -0.015 120.280 120.200 0.158 0.000 2.160 94 E HA -0.201 4.147 4.350 -0.005 0.000 0.195 94 E C 2.039 178.745 176.600 0.177 0.000 0.991 94 E CA 1.454 57.939 56.400 0.142 0.000 0.810 94 E CB 0.221 29.979 29.700 0.097 0.000 0.742 94 E HN 0.330 nan 8.360 nan 0.000 0.466 95 V N 0.229 120.268 119.914 0.208 0.000 2.426 95 V HA -0.126 3.991 4.120 -0.005 0.000 0.242 95 V C 1.962 178.270 176.094 0.357 0.000 1.036 95 V CA 1.386 63.841 62.300 0.258 0.000 1.044 95 V CB -0.646 31.302 31.823 0.209 0.000 0.688 95 V HN 0.309 nan 8.190 nan 0.000 0.462 96 F N 1.451 121.550 119.950 0.250 0.000 2.095 96 F HA -0.170 4.354 4.527 -0.004 0.000 0.298 96 F C 2.379 178.386 175.800 0.344 0.000 1.104 96 F CA 1.867 60.056 58.000 0.315 0.000 1.232 96 F CB -0.227 38.938 39.000 0.275 0.000 0.987 96 F HN -0.025 nan 8.300 nan 0.000 0.475 97 K N 0.231 120.804 120.400 0.289 0.000 2.009 97 K HA -0.141 4.176 4.320 -0.005 0.000 0.210 97 K C -0.364 176.290 176.600 0.090 0.000 1.049 97 K CA 1.935 58.327 56.287 0.176 0.000 0.929 97 K CB -1.691 30.952 32.500 0.239 0.000 0.714 97 K HN 0.314 nan 8.250 nan 0.000 0.440 98 P HA -0.179 nan 4.420 nan 0.000 0.217 98 P C 1.289 178.636 177.300 0.078 0.000 1.151 98 P CA 1.284 64.436 63.100 0.086 0.000 0.828 98 P CB -0.077 31.689 31.700 0.110 0.000 0.788 99 Y N -0.201 120.112 120.300 0.023 0.000 2.114 99 Y HA -0.272 4.275 4.550 -0.005 0.000 0.284 99 Y C 2.747 178.656 175.900 0.015 0.000 1.143 99 Y CA 1.700 59.807 58.100 0.012 0.000 1.135 99 Y CB -1.173 37.258 38.460 -0.049 0.000 0.980 99 Y HN -0.195 nan 8.280 nan 0.000 0.499 100 Y N 0.489 120.699 120.300 -0.149 0.000 2.097 100 Y HA -0.292 4.255 4.550 -0.004 0.000 0.282 100 Y C 2.485 178.277 175.900 -0.180 0.000 1.152 100 Y CA 1.739 59.675 58.100 -0.273 0.000 1.136 100 Y CB -1.110 36.942 38.460 -0.681 0.000 0.975 100 Y HN 0.187 nan 8.280 nan 0.000 0.498 101 A N 0.080 122.740 122.820 -0.267 0.000 1.927 101 A HA -0.248 4.069 4.320 -0.005 0.000 0.220 101 A C 1.800 179.182 177.584 -0.336 0.000 1.185 101 A CA 2.281 54.147 52.037 -0.285 0.000 0.639 101 A CB -0.850 18.085 19.000 -0.108 0.000 0.820 101 A HN 0.587 nan 8.150 nan 0.000 0.451 102 D N -1.801 118.404 120.400 -0.324 0.000 2.355 102 D HA 0.064 4.701 4.640 -0.005 0.000 0.218 102 D C 0.065 175.905 176.300 -0.767 0.000 1.004 102 D CA 0.769 54.487 54.000 -0.469 0.000 0.880 102 D CB -0.086 40.439 40.800 -0.459 0.000 0.911 102 D HN 0.711 nan 8.370 nan 0.000 0.528 103 H N -1.341 117.410 119.070 -0.532 0.000 2.665 103 H HA 0.171 4.724 4.556 -0.005 0.000 0.248 103 H C 1.139 176.226 175.328 -0.402 0.000 1.175 103 H CA -0.365 55.402 56.048 -0.467 0.000 0.952 103 H CB -0.105 29.290 29.762 -0.611 0.000 1.883 103 H HN 0.122 nan 8.280 nan 0.000 0.623 104 C N -1.009 118.018 119.300 -0.455 0.000 2.673 104 C HA 0.208 4.666 4.460 -0.005 0.000 0.274 104 C C 1.054 175.903 174.990 -0.236 0.000 1.276 104 C CA -0.183 58.516 59.018 -0.531 0.000 1.701 104 C CB -0.588 26.603 27.740 -0.915 0.000 1.836 104 C HN 0.543 nan 8.230 nan 0.000 0.596 105 Q N 0.127 119.814 119.800 -0.188 0.000 2.227 105 Q HA 0.445 4.782 4.340 -0.005 0.000 0.332 105 Q C 0.546 176.483 176.000 -0.105 0.000 0.878 105 Q CA -0.137 55.585 55.803 -0.135 0.000 1.120 105 Q CB 0.286 28.936 28.738 -0.147 0.000 1.315 105 Q HN 0.733 nan 8.270 nan 0.000 0.414 106 I N -0.451 120.075 120.570 -0.073 0.000 3.025 106 I HA -0.001 4.167 4.170 -0.005 0.000 0.236 106 I C 1.546 177.642 176.117 -0.035 0.000 1.063 106 I CA 0.091 61.364 61.300 -0.045 0.000 1.476 106 I CB 0.110 38.106 38.000 -0.007 0.000 1.331 106 I HN -0.005 nan 8.210 nan 0.000 0.457 107 K N 0.650 121.040 120.400 -0.016 0.000 2.400 107 K HA 0.167 4.484 4.320 -0.005 0.000 0.194 107 K C 0.227 176.800 176.600 -0.044 0.000 1.033 107 K CA 0.350 56.624 56.287 -0.021 0.000 1.021 107 K CB -0.220 32.282 32.500 0.002 0.000 0.808 107 K HN 0.227 nan 8.250 nan 0.000 0.505 108 T N 1.437 115.962 114.554 -0.047 0.000 2.814 108 T HA 0.441 4.788 4.350 -0.005 0.000 0.297 108 T C 0.453 175.090 174.700 -0.104 0.000 0.956 108 T CA -0.138 61.923 62.100 -0.065 0.000 1.123 108 T CB 1.392 70.242 68.868 -0.031 0.000 0.902 108 T HN 0.294 nan 8.240 nan 0.000 0.528 109 G N 3.484 112.196 108.800 -0.145 0.000 2.727 109 G HA2 0.708 4.666 3.960 -0.005 0.000 0.289 109 G HA3 0.708 4.666 3.960 -0.005 0.000 0.289 109 G C -3.168 171.612 174.900 -0.200 0.000 1.418 109 G CA -1.403 43.596 45.100 -0.169 0.000 0.818 109 G HN 0.418 nan 8.290 nan 0.000 0.486 110 P HA 0.317 nan 4.420 nan 0.000 0.271 110 P C -0.598 176.635 177.300 -0.111 0.000 1.218 110 P CA -0.245 62.819 63.100 -0.059 0.000 0.780 110 P CB 0.668 32.339 31.700 -0.048 0.000 0.901 111 F N 2.046 122.014 119.950 0.031 0.000 2.496 111 F HA 0.170 4.694 4.527 -0.004 0.000 0.344 111 F C -1.251 174.471 175.800 -0.129 0.000 1.155 111 F CA -1.419 56.535 58.000 -0.076 0.000 1.302 111 F CB -1.172 37.708 39.000 -0.200 0.000 1.159 111 F HN 0.207 nan 8.300 nan 0.000 0.595 112 P HA 0.087 nan 4.420 nan 0.000 0.261 112 P C 0.657 177.902 177.300 -0.091 0.000 1.173 112 P CA 1.453 64.529 63.100 -0.040 0.000 0.760 112 P CB 0.286 31.955 31.700 -0.051 0.000 0.783 113 G N 3.059 111.824 108.800 -0.059 0.000 2.268 113 G HA2 -0.293 3.665 3.960 -0.005 0.000 0.240 113 G HA3 -0.293 3.665 3.960 -0.005 0.000 0.240 113 G C 0.980 175.866 174.900 -0.024 0.000 1.010 113 G CA 0.086 45.150 45.100 -0.061 0.000 0.618 113 G HN 0.435 nan 8.290 nan 0.000 0.516 114 I N 1.210 121.788 120.570 0.013 0.000 2.252 114 I HA -0.000 4.167 4.170 -0.005 0.000 0.245 114 I C 2.991 179.160 176.117 0.087 0.000 1.102 114 I CA 1.424 62.770 61.300 0.077 0.000 1.385 114 I CB -1.254 36.858 38.000 0.186 0.000 1.064 114 I HN 0.341 nan 8.210 nan 0.000 0.414 115 L N 0.331 121.605 121.223 0.085 0.000 2.042 115 L HA -0.260 4.077 4.340 -0.005 0.000 0.210 115 L C 2.240 179.118 176.870 0.014 0.000 1.076 115 L CA 1.440 56.314 54.840 0.057 0.000 0.749 115 L CB -0.699 41.357 42.059 -0.005 0.000 0.893 115 L HN 0.220 nan 8.230 nan 0.000 0.432 116 D N -0.047 120.355 120.400 0.003 0.000 2.117 116 D HA -0.084 4.553 4.640 -0.005 0.000 0.197 116 D C 1.165 177.467 176.300 0.004 0.000 0.987 116 D CA 0.537 54.535 54.000 -0.003 0.000 0.829 116 D CB -0.320 40.476 40.800 -0.006 0.000 0.961 116 D HN 0.025 nan 8.370 nan 0.000 0.460 120 N N 1.669 120.369 118.700 -0.000 0.000 2.142 120 N HA -0.023 4.714 4.740 -0.005 0.000 0.186 120 N C 1.799 177.323 175.510 0.025 0.000 1.023 120 N CA 1.309 54.367 53.050 0.014 0.000 0.852 120 N CB -0.094 38.407 38.487 0.023 0.000 0.998 120 N HN 0.242 nan 8.380 nan 0.000 0.424 121 L N 0.667 121.911 121.223 0.035 0.000 2.056 121 L HA -0.070 4.267 4.340 -0.005 0.000 0.207 121 L C 2.340 179.233 176.870 0.038 0.000 1.078 121 L CA 1.025 55.899 54.840 0.057 0.000 0.749 121 L CB -0.227 41.892 42.059 0.100 0.000 0.901 121 L HN 0.109 nan 8.230 nan 0.000 0.433 122 R N -0.218 120.289 120.500 0.011 0.000 2.096 122 R HA -0.184 4.154 4.340 -0.005 0.000 0.235 122 R C 2.647 178.952 176.300 0.009 0.000 1.127 122 R CA 1.576 57.677 56.100 0.003 0.000 0.968 122 R CB -0.632 29.652 30.300 -0.027 0.000 0.861 122 R HN 0.473 nan 8.270 nan 0.000 0.440 123 Q N 1.529 121.333 119.800 0.007 0.000 2.170 123 Q HA -0.108 4.229 4.340 -0.005 0.000 0.203 123 Q C 1.702 177.710 176.000 0.015 0.000 0.976 123 Q CA 1.409 57.217 55.803 0.008 0.000 0.858 123 Q CB -0.365 28.376 28.738 0.006 0.000 0.907 123 Q HN 0.184 nan 8.270 nan 0.000 0.433 124 K N -1.132 119.281 120.400 0.023 0.000 2.444 124 K HA 0.247 4.564 4.320 -0.005 0.000 0.193 124 K C 1.069 177.686 176.600 0.030 0.000 1.024 124 K CA 0.533 56.835 56.287 0.027 0.000 1.077 124 K CB 0.521 33.042 32.500 0.034 0.000 0.833 124 K HN 0.705 nan 8.250 nan 0.000 0.517 125 G N 1.310 110.128 108.800 0.030 0.000 2.136 125 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.242 125 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.242 125 G C 0.102 175.029 174.900 0.044 0.000 0.989 125 G CA 0.074 45.193 45.100 0.031 0.000 0.682 125 G HN 0.115 nan 8.290 nan 0.000 0.522 126 V N 1.112 121.059 119.914 0.056 0.000 2.498 126 V HA 0.329 4.447 4.120 -0.005 0.000 0.279 126 V C 0.963 177.105 176.094 0.080 0.000 1.048 126 V CA -0.387 61.960 62.300 0.077 0.000 0.967 126 V CB 1.409 33.292 31.823 0.100 0.000 0.988 126 V HN 0.319 nan 8.190 nan 0.000 0.473 127 K N 5.102 125.554 120.400 0.085 0.000 2.270 127 K HA 0.557 4.875 4.320 -0.005 0.000 0.276 127 K C -0.904 175.784 176.600 0.147 0.000 1.023 127 K CA -0.227 56.120 56.287 0.099 0.000 0.955 127 K CB 0.762 33.313 32.500 0.085 0.000 0.975 127 K HN 0.481 nan 8.250 nan 0.000 0.471 128 L N 1.764 123.106 121.223 0.199 0.000 2.365 128 L HA 0.697 5.034 4.340 -0.005 0.000 0.273 128 L C -0.517 176.655 176.870 0.504 0.000 1.000 128 L CA -0.849 54.203 54.840 0.352 0.000 0.819 128 L CB 1.980 44.192 42.059 0.254 0.000 1.284 128 L HN 0.714 nan 8.230 nan 0.000 0.418 129 A N 2.464 125.584 122.820 0.500 0.000 2.556 129 A HA 0.889 5.206 4.320 -0.005 0.000 0.294 129 A C -1.388 176.215 177.584 0.031 0.000 1.091 129 A CA -0.549 51.675 52.037 0.313 0.000 0.704 129 A CB 2.184 21.361 19.000 0.294 0.000 1.300 129 A HN 0.339 nan 8.150 nan 0.000 0.406 130 V N 0.913 120.690 119.914 -0.229 0.000 2.487 130 V HA 0.606 4.723 4.120 -0.005 0.000 0.298 130 V C -0.805 175.267 176.094 -0.037 0.000 1.028 130 V CA -0.477 61.642 62.300 -0.301 0.000 0.860 130 V CB 1.492 32.931 31.823 -0.639 0.000 0.991 130 V HN 0.699 nan 8.190 nan 0.000 0.427 131 V N 3.700 123.650 119.914 0.060 0.000 2.482 131 V HA 0.677 4.794 4.120 -0.005 0.000 0.295 131 V C -0.263 175.925 176.094 0.158 0.000 1.026 131 V CA -0.165 62.237 62.300 0.170 0.000 0.856 131 V CB 1.799 33.798 31.823 0.293 0.000 1.001 131 V HN 0.883 nan 8.190 nan 0.000 0.424 132 S N 3.309 119.067 115.700 0.096 0.000 2.549 132 S HA 0.491 4.958 4.470 -0.005 0.000 0.280 132 S C 0.303 174.953 174.600 0.083 0.000 1.109 132 S CA -0.653 57.597 58.200 0.082 0.000 0.905 132 S CB 1.879 65.102 63.200 0.039 0.000 1.081 132 S HN 0.623 nan 8.310 nan 0.000 0.477 133 N N 1.825 120.578 118.700 0.089 0.000 2.461 133 N HA 0.073 4.810 4.740 -0.005 0.000 0.188 133 N C 0.093 175.680 175.510 0.128 0.000 1.134 133 N CA 0.186 53.295 53.050 0.098 0.000 0.878 133 N CB -0.059 38.485 38.487 0.095 0.000 0.972 133 N HN 0.583 nan 8.380 nan 0.000 0.456 134 K N 1.962 122.437 120.400 0.125 0.000 2.448 134 K HA 0.096 4.414 4.320 -0.005 0.000 0.278 134 K C -2.467 174.223 176.600 0.150 0.000 1.009 134 K CA -1.376 55.005 56.287 0.157 0.000 0.995 134 K CB 0.539 33.127 32.500 0.146 0.000 0.917 134 K HN -0.131 nan 8.250 nan 0.000 0.481 135 P HA -0.064 nan 4.420 nan 0.000 0.264 135 P C -0.275 177.088 177.300 0.104 0.000 1.183 135 P CA 0.190 63.380 63.100 0.150 0.000 0.763 135 P CB 0.531 32.343 31.700 0.187 0.000 0.807 136 N N 3.519 122.259 118.700 0.068 0.000 2.137 136 N HA -0.237 4.500 4.740 -0.005 0.000 0.190 136 N C 1.518 177.038 175.510 0.017 0.000 1.017 136 N CA 1.667 54.734 53.050 0.029 0.000 0.859 136 N CB -0.272 38.223 38.487 0.013 0.000 1.002 136 N HN 0.477 nan 8.380 nan 0.000 0.428 137 E N 0.009 120.226 120.200 0.028 0.000 2.085 137 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 137 E C 1.806 178.400 176.600 -0.009 0.000 0.994 137 E CA 1.524 57.928 56.400 0.006 0.000 0.801 137 E CB -0.643 29.065 29.700 0.013 0.000 0.743 137 E HN 0.441 nan 8.360 nan 0.000 0.453 138 A N 1.567 124.397 122.820 0.017 0.000 1.930 138 A HA 0.027 4.344 4.320 -0.005 0.000 0.215 138 A C 2.619 180.206 177.584 0.005 0.000 1.176 138 A CA 1.087 53.117 52.037 -0.012 0.000 0.632 138 A CB -0.588 18.451 19.000 0.066 0.000 0.819 138 A HN 0.142 nan 8.150 nan 0.000 0.445 139 V N 0.337 120.268 119.914 0.029 0.000 2.255 139 V HA -0.299 3.818 4.120 -0.005 0.000 0.247 139 V C 2.780 178.864 176.094 -0.016 0.000 1.051 139 V CA 2.174 64.478 62.300 0.007 0.000 1.018 139 V CB -0.762 31.052 31.823 -0.015 0.000 0.641 139 V HN 0.544 nan 8.190 nan 0.000 0.445 140 Q N -0.448 119.335 119.800 -0.028 0.000 2.084 140 Q HA -0.145 4.192 4.340 -0.005 0.000 0.202 140 Q C 2.376 178.366 176.000 -0.017 0.000 0.978 140 Q CA 1.599 57.384 55.803 -0.031 0.000 0.844 140 Q CB -0.871 27.843 28.738 -0.039 0.000 0.898 140 Q HN 0.560 nan 8.270 nan 0.000 0.426 141 V N 1.253 121.149 119.914 -0.031 0.000 2.295 141 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 141 V C 2.442 178.520 176.094 -0.026 0.000 1.049 141 V CA 1.489 63.762 62.300 -0.045 0.000 1.024 141 V CB -0.591 31.181 31.823 -0.086 0.000 0.648 141 V HN 0.254 nan 8.190 nan 0.000 0.447 142 L N -0.790 120.428 121.223 -0.008 0.000 2.056 142 L HA -0.119 4.218 4.340 -0.005 0.000 0.207 142 L C 2.441 179.387 176.870 0.127 0.000 1.078 142 L CA 0.964 55.822 54.840 0.029 0.000 0.749 142 L CB -0.531 41.556 42.059 0.048 0.000 0.901 142 L HN 0.183 nan 8.230 nan 0.000 0.433 143 V N -0.390 119.617 119.914 0.156 0.000 2.358 143 V HA -0.281 3.836 4.120 -0.005 0.000 0.246 143 V C 2.699 178.923 176.094 0.216 0.000 1.047 143 V CA 1.982 64.453 62.300 0.284 0.000 1.035 143 V CB -0.241 31.676 31.823 0.157 0.000 0.658 143 V HN 0.499 nan 8.190 nan 0.000 0.452 144 E N -0.503 119.756 120.200 0.097 0.000 2.106 144 E HA -0.210 4.137 4.350 -0.005 0.000 0.192 144 E C 2.123 178.736 176.600 0.021 0.000 0.984 144 E CA 1.452 57.884 56.400 0.054 0.000 0.806 144 E CB -0.169 29.540 29.700 0.015 0.000 0.750 144 E HN 0.753 nan 8.360 nan 0.000 0.458 145 E N -0.212 119.984 120.200 -0.006 0.000 2.140 145 E HA 0.133 4.481 4.350 -0.005 0.000 0.191 145 E C 2.225 178.763 176.600 -0.103 0.000 0.973 145 E CA 0.920 57.286 56.400 -0.056 0.000 0.829 145 E CB -0.024 29.631 29.700 -0.076 0.000 0.781 145 E HN 0.465 nan 8.360 nan 0.000 0.466 146 L N -1.366 119.772 121.223 -0.141 0.000 2.515 146 L HA 0.196 4.533 4.340 -0.005 0.000 0.223 146 L C 0.363 176.879 176.870 -0.590 0.000 1.079 146 L CA 0.171 54.767 54.840 -0.407 0.000 0.857 146 L CB 0.348 42.071 42.059 -0.559 0.000 1.050 146 L HN -0.064 nan 8.230 nan 0.000 0.476 147 F N 0.467 120.438 119.950 0.035 0.000 2.576 147 F HA 0.318 4.843 4.527 -0.004 0.000 0.365 147 F C -2.314 173.493 175.800 0.012 0.000 1.506 147 F CA -2.091 55.925 58.000 0.027 0.000 1.113 147 F CB 0.146 39.250 39.000 0.173 0.000 1.293 147 F HN -0.173 nan 8.300 nan 0.000 0.540 148 P HA 0.160 nan 4.420 nan 0.000 0.267 148 P C 1.019 178.343 177.300 0.041 0.000 1.205 148 P CA 0.947 64.089 63.100 0.070 0.000 0.765 148 P CB 1.309 33.022 31.700 0.020 0.000 0.828 149 G N 2.776 111.601 108.800 0.042 0.000 2.189 149 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.267 149 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.267 149 G C 1.277 176.156 174.900 -0.035 0.000 0.975 149 G CA 0.640 45.747 45.100 0.012 0.000 0.644 149 G HN 0.484 nan 8.290 nan 0.000 0.537 150 S N -0.821 114.821 115.700 -0.098 0.000 2.406 150 S HA 0.374 4.842 4.470 -0.005 0.000 0.224 150 S C 0.607 174.940 174.600 -0.446 0.000 1.030 150 S CA 0.527 58.516 58.200 -0.351 0.000 0.958 150 S CB 0.004 62.829 63.200 -0.626 0.000 0.811 150 S HN 0.355 nan 8.310 nan 0.000 0.489 151 F N 1.805 121.765 119.950 0.017 0.000 2.443 151 F HA 0.380 4.905 4.527 -0.004 0.000 0.335 151 F C 0.954 176.788 175.800 0.058 0.000 1.104 151 F CA -1.410 56.603 58.000 0.023 0.000 1.013 151 F CB 0.921 39.913 39.000 -0.014 0.000 1.136 151 F HN -0.059 nan 8.300 nan 0.000 0.470 152 D N 1.646 122.221 120.400 0.292 0.000 2.317 152 D HA -0.030 4.607 4.640 -0.005 0.000 0.211 152 D C -0.347 176.138 176.300 0.308 0.000 0.966 152 D CA 1.289 55.429 54.000 0.233 0.000 0.876 152 D CB 0.334 41.249 40.800 0.192 0.000 0.927 152 D HN 0.283 nan 8.370 nan 0.000 0.519 153 F N -0.044 119.992 119.950 0.143 0.000 2.654 153 F HA 0.473 4.998 4.527 -0.004 0.000 0.314 153 F C -1.959 173.855 175.800 0.023 0.000 1.116 153 F CA -0.895 57.151 58.000 0.077 0.000 1.017 153 F CB 1.438 40.474 39.000 0.059 0.000 1.285 153 F HN -0.210 nan 8.300 nan 0.000 0.448 154 A N 5.454 127.882 122.820 -0.653 0.000 2.437 154 A HA 0.803 5.120 4.320 -0.005 0.000 0.293 154 A C -2.625 174.564 177.584 -0.658 0.000 1.038 154 A CA -0.525 51.212 52.037 -0.500 0.000 0.708 154 A CB 1.639 20.458 19.000 -0.302 0.000 1.251 154 A HN 1.060 nan 8.150 nan 0.000 0.409 155 L N 2.006 122.991 121.223 -0.396 0.000 2.493 155 L HA 0.838 5.175 4.340 -0.005 0.000 0.265 155 L C 0.187 177.022 176.870 -0.057 0.000 0.954 155 L CA 0.329 55.032 54.840 -0.228 0.000 0.844 155 L CB 2.026 44.021 42.059 -0.107 0.000 1.302 155 L HN 1.030 nan 8.230 nan 0.000 0.405 156 G N 2.060 110.842 108.800 -0.030 0.000 2.820 156 G HA2 0.376 4.334 3.960 -0.005 0.000 0.291 156 G HA3 0.376 4.334 3.960 -0.005 0.000 0.291 156 G C -1.034 173.893 174.900 0.046 0.000 1.323 156 G CA -0.495 44.619 45.100 0.024 0.000 1.055 156 G HN 0.625 nan 8.290 nan 0.000 0.520 157 E N 0.242 120.482 120.200 0.068 0.000 2.384 157 E HA 0.182 4.529 4.350 -0.005 0.000 0.266 157 E C -0.615 176.025 176.600 0.066 0.000 1.012 157 E CA 0.489 56.931 56.400 0.071 0.000 0.901 157 E CB 0.516 30.267 29.700 0.086 0.000 0.967 157 E HN 0.290 nan 8.360 nan 0.000 0.435 158 K N 2.173 122.608 120.400 0.058 0.000 2.464 158 K HA 0.191 4.508 4.320 -0.005 0.000 0.253 158 K C -0.640 175.990 176.600 0.050 0.000 0.933 158 K CA -0.776 55.542 56.287 0.052 0.000 0.801 158 K CB 1.918 34.444 32.500 0.043 0.000 1.271 158 K HN 0.380 nan 8.250 nan 0.000 0.430 159 S N 0.363 116.092 115.700 0.049 0.000 2.563 159 S HA 0.165 4.633 4.470 -0.005 0.000 0.294 159 S C 1.192 175.813 174.600 0.036 0.000 1.279 159 S CA 1.928 60.153 58.200 0.043 0.000 1.069 159 S CB -0.156 63.069 63.200 0.042 0.000 0.828 159 S HN 0.898 nan 8.310 nan 0.000 0.497 160 G N 3.596 112.415 108.800 0.032 0.000 2.175 160 G HA2 -0.178 3.780 3.960 -0.005 0.000 0.244 160 G HA3 -0.178 3.780 3.960 -0.005 0.000 0.244 160 G C -0.022 174.895 174.900 0.028 0.000 0.982 160 G CA 0.063 45.180 45.100 0.028 0.000 0.641 160 G HN 0.618 nan 8.290 nan 0.000 0.527 161 I N 1.120 121.709 120.570 0.033 0.000 2.436 161 I HA 0.409 4.577 4.170 -0.005 0.000 0.289 161 I C 0.793 176.929 176.117 0.033 0.000 1.010 161 I CA -1.166 60.155 61.300 0.034 0.000 1.098 161 I CB 1.538 39.563 38.000 0.042 0.000 1.266 161 I HN 0.077 nan 8.210 nan 0.000 0.434 162 R N 4.639 125.154 120.500 0.026 0.000 2.585 162 R HA 0.116 4.454 4.340 -0.005 0.000 0.275 162 R C 0.480 176.795 176.300 0.025 0.000 1.018 162 R CA -0.304 55.809 56.100 0.021 0.000 1.072 162 R CB 0.533 30.840 30.300 0.012 0.000 0.953 162 R HN 0.626 nan 8.270 nan 0.000 0.419 163 R N 1.931 122.447 120.500 0.026 0.000 2.726 163 R HA 0.147 4.484 4.340 -0.005 0.000 0.272 163 R C -0.560 175.748 176.300 0.013 0.000 1.097 163 R CA -0.527 55.590 56.100 0.029 0.000 1.198 163 R CB 0.496 30.818 30.300 0.036 0.000 1.114 163 R HN 0.321 nan 8.270 nan 0.000 0.550 164 K N 1.125 121.531 120.400 0.009 0.000 2.436 164 K HA 0.053 4.371 4.320 -0.005 0.000 0.275 164 K C -1.718 174.872 176.600 -0.016 0.000 0.999 164 K CA -1.105 55.167 56.287 -0.024 0.000 0.980 164 K CB 0.551 33.028 32.500 -0.037 0.000 0.919 164 K HN 0.531 nan 8.250 nan 0.000 0.484 165 P HA 0.064 nan 4.420 nan 0.000 0.258 165 P C -0.575 176.690 177.300 -0.058 0.000 1.416 165 P CA -0.014 63.047 63.100 -0.065 0.000 0.927 165 P CB 0.325 31.991 31.700 -0.057 0.000 1.444 166 A N 2.698 125.498 122.820 -0.034 0.000 2.520 166 A HA 0.219 4.537 4.320 -0.005 0.000 0.235 166 A C -1.017 176.542 177.584 -0.041 0.000 1.065 166 A CA -0.741 51.278 52.037 -0.029 0.000 0.764 166 A CB -0.463 18.530 19.000 -0.012 0.000 1.002 166 A HN 0.079 nan 8.150 nan 0.000 0.502 167 P HA 0.017 nan 4.420 nan 0.000 0.241 167 P C -0.295 176.988 177.300 -0.028 0.000 1.191 167 P CA 0.253 63.325 63.100 -0.046 0.000 0.771 167 P CB -0.154 31.522 31.700 -0.041 0.000 0.929 171 S N 1.576 117.248 115.700 -0.047 0.000 2.383 171 S HA -0.015 4.452 4.470 -0.005 0.000 0.227 171 S C 1.812 176.357 174.600 -0.092 0.000 1.026 171 S CA 1.698 59.863 58.200 -0.059 0.000 0.981 171 S CB -0.330 62.849 63.200 -0.034 0.000 0.818 171 S HN 0.611 nan 8.310 nan 0.000 0.472 172 E N 1.139 121.295 120.200 -0.074 0.000 2.051 172 E HA -0.155 4.192 4.350 -0.005 0.000 0.192 172 E C 2.230 178.570 176.600 -0.434 0.000 0.991 172 E CA 1.317 57.655 56.400 -0.103 0.000 0.799 172 E CB -0.888 28.859 29.700 0.077 0.000 0.748 172 E HN 0.452 nan 8.360 nan 0.000 0.449 173 C N -0.723 118.171 119.300 -0.677 0.000 2.413 173 C HA -0.127 4.331 4.460 -0.005 0.000 0.277 173 C C 2.663 177.327 174.990 -0.543 0.000 1.228 173 C CA 1.227 59.548 59.018 -1.162 0.000 1.731 173 C CB -1.135 26.238 27.740 -0.613 0.000 2.042 173 C HN 0.357 nan 8.230 nan 0.000 0.468 174 V N 1.427 121.173 119.914 -0.279 0.000 2.282 174 V HA -0.275 3.843 4.120 -0.005 0.000 0.249 174 V C 2.622 178.635 176.094 -0.135 0.000 1.057 174 V CA 2.568 64.776 62.300 -0.153 0.000 1.032 174 V CB -0.879 30.890 31.823 -0.090 0.000 0.645 174 V HN 0.684 nan 8.190 nan 0.000 0.447 175 K N -0.238 120.076 120.400 -0.143 0.000 2.032 175 K HA -0.185 4.132 4.320 -0.005 0.000 0.209 175 K C 2.014 178.558 176.600 -0.093 0.000 1.048 175 K CA 2.034 58.265 56.287 -0.095 0.000 0.927 175 K CB -0.242 32.214 32.500 -0.074 0.000 0.712 175 K HN 0.324 nan 8.250 nan 0.000 0.441 176 V N 1.583 121.402 119.914 -0.160 0.000 2.358 176 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 176 V C 2.298 178.363 176.094 -0.048 0.000 1.047 176 V CA 1.499 63.749 62.300 -0.082 0.000 1.035 176 V CB -0.319 31.462 31.823 -0.071 0.000 0.658 176 V HN 0.337 nan 8.190 nan 0.000 0.452 177 L N 0.250 121.418 121.223 -0.090 0.000 2.141 177 L HA 0.086 4.423 4.340 -0.005 0.000 0.209 177 L C 1.929 178.791 176.870 -0.013 0.000 1.094 177 L CA 1.221 56.044 54.840 -0.028 0.000 0.763 177 L CB -0.892 41.148 42.059 -0.031 0.000 0.908 177 L HN 0.595 nan 8.230 nan 0.000 0.437 178 G N 0.230 109.013 108.800 -0.028 0.000 2.153 178 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.252 178 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.252 178 G C 0.082 174.979 174.900 -0.005 0.000 0.994 178 G CA 0.192 45.284 45.100 -0.013 0.000 0.698 178 G HN 0.157 nan 8.290 nan 0.000 0.521 179 V N 1.137 121.048 119.914 -0.006 0.000 2.472 179 V HA 0.502 4.619 4.120 -0.005 0.000 0.290 179 V C -1.408 174.689 176.094 0.005 0.000 1.037 179 V CA -1.710 60.595 62.300 0.008 0.000 0.908 179 V CB 1.644 33.478 31.823 0.019 0.000 0.985 179 V HN 0.135 nan 8.190 nan 0.000 0.454 180 P HA 0.223 nan 4.420 nan 0.000 0.268 180 P C 0.624 177.936 177.300 0.020 0.000 1.205 180 P CA -0.152 62.955 63.100 0.012 0.000 0.771 180 P CB 0.539 32.248 31.700 0.015 0.000 0.858 181 R N 1.853 122.360 120.500 0.012 0.000 2.159 181 R HA -0.142 4.195 4.340 -0.005 0.000 0.237 181 R C 1.461 177.786 176.300 0.041 0.000 1.131 181 R CA 1.674 57.783 56.100 0.015 0.000 0.982 181 R CB -0.436 29.865 30.300 0.002 0.000 0.868 181 R HN 0.665 nan 8.270 nan 0.000 0.453 182 D N 0.085 120.513 120.400 0.046 0.000 2.347 182 D HA -0.120 4.517 4.640 -0.005 0.000 0.215 182 D C 0.805 177.176 176.300 0.117 0.000 0.976 182 D CA 0.696 54.737 54.000 0.069 0.000 0.884 182 D CB 0.123 40.946 40.800 0.040 0.000 0.915 182 D HN 0.036 nan 8.370 nan 0.000 0.526 183 K N 0.228 120.697 120.400 0.116 0.000 2.399 183 K HA 0.194 4.511 4.320 -0.005 0.000 0.204 183 K C -0.285 176.453 176.600 0.231 0.000 1.023 183 K CA -0.248 56.139 56.287 0.167 0.000 1.127 183 K CB 0.539 33.088 32.500 0.082 0.000 0.856 183 K HN 0.167 nan 8.250 nan 0.000 0.514 184 C N 0.493 119.887 119.300 0.156 0.000 2.391 184 C HA 0.605 5.063 4.460 -0.005 0.000 0.339 184 C C 0.221 175.094 174.990 -0.196 0.000 1.205 184 C CA -1.051 57.978 59.018 0.018 0.000 1.937 184 C CB 1.921 29.655 27.740 -0.009 0.000 2.341 184 C HN 0.114 nan 8.230 nan 0.000 0.516 185 V N 2.705 122.346 119.914 -0.455 0.000 2.789 185 V HA 0.565 4.682 4.120 -0.005 0.000 0.311 185 V C -1.703 174.163 176.094 -0.380 0.000 1.073 185 V CA -0.420 61.494 62.300 -0.644 0.000 0.921 185 V CB 1.912 32.914 31.823 -1.367 0.000 1.009 185 V HN 0.832 nan 8.190 nan 0.000 0.426 186 Y N 5.663 125.752 120.300 -0.352 0.000 2.360 186 Y HA 0.765 5.313 4.550 -0.003 0.000 0.337 186 Y C -0.394 175.323 175.900 -0.304 0.000 1.039 186 Y CA -0.548 57.379 58.100 -0.289 0.000 1.109 186 Y CB 1.689 40.040 38.460 -0.183 0.000 1.201 186 Y HN 0.592 nan 8.280 nan 0.000 0.458 187 I N 5.083 125.208 120.570 -0.743 0.000 2.436 187 I HA 0.753 4.920 4.170 -0.005 0.000 0.289 187 I C 0.074 175.994 176.117 -0.329 0.000 1.010 187 I CA -0.088 60.937 61.300 -0.459 0.000 1.098 187 I CB 1.871 39.532 38.000 -0.565 0.000 1.266 187 I HN 0.725 nan 8.210 nan 0.000 0.434 188 G N 3.286 112.007 108.800 -0.133 0.000 2.600 188 G HA2 0.396 4.354 3.960 -0.005 0.000 0.293 188 G HA3 0.396 4.354 3.960 -0.005 0.000 0.293 188 G C -0.972 173.837 174.900 -0.151 0.000 1.408 188 G CA -0.442 44.612 45.100 -0.077 0.000 0.782 188 G HN 0.530 nan 8.290 nan 0.000 0.482 189 D N -1.540 118.758 120.400 -0.169 0.000 2.431 189 D HA 0.189 4.826 4.640 -0.005 0.000 0.213 189 D C 0.892 177.124 176.300 -0.113 0.000 1.130 189 D CA 0.545 54.414 54.000 -0.218 0.000 0.834 189 D CB 0.484 41.105 40.800 -0.298 0.000 0.985 189 D HN 0.588 nan 8.370 nan 0.000 0.504 190 S N -0.205 115.463 115.700 -0.052 0.000 2.697 190 S HA 0.285 4.752 4.470 -0.005 0.000 0.289 190 S C 1.023 175.657 174.600 0.056 0.000 1.149 190 S CA -0.561 57.638 58.200 -0.000 0.000 0.850 190 S CB 2.217 65.401 63.200 -0.027 0.000 1.151 190 S HN -0.032 nan 8.310 nan 0.000 0.491 191 E N 0.847 121.115 120.200 0.114 0.000 2.153 191 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 191 E C 1.583 178.205 176.600 0.038 0.000 0.988 191 E CA 1.052 57.501 56.400 0.081 0.000 0.811 191 E CB -0.505 29.193 29.700 -0.003 0.000 0.746 191 E HN 0.637 nan 8.360 nan 0.000 0.466 192 I N 2.658 123.242 120.570 0.022 0.000 2.286 192 I HA -0.200 3.967 4.170 -0.005 0.000 0.248 192 I C 1.724 177.812 176.117 -0.050 0.000 1.115 192 I CA 1.218 62.514 61.300 -0.006 0.000 1.392 192 I CB -1.130 36.872 38.000 0.003 0.000 1.065 192 I HN 0.069 nan 8.210 nan 0.000 0.418 193 D N 0.975 121.363 120.400 -0.020 0.000 2.117 193 D HA -0.108 4.529 4.640 -0.005 0.000 0.198 193 D C 2.382 178.640 176.300 -0.070 0.000 0.982 193 D CA 1.019 55.001 54.000 -0.029 0.000 0.828 193 D CB -0.111 40.782 40.800 0.156 0.000 0.967 193 D HN 0.310 nan 8.370 nan 0.000 0.464 194 I N 1.135 121.696 120.570 -0.014 0.000 2.118 194 I HA -0.341 3.827 4.170 -0.005 0.000 0.241 194 I C 2.530 178.617 176.117 -0.050 0.000 1.070 194 I CA 1.429 62.720 61.300 -0.015 0.000 1.327 194 I CB -0.310 37.703 38.000 0.020 0.000 1.034 194 I HN -0.013 nan 8.210 nan 0.000 0.405 195 Q N -0.162 119.609 119.800 -0.050 0.000 2.079 195 Q HA -0.156 4.182 4.340 -0.005 0.000 0.200 195 Q C 2.261 178.193 176.000 -0.114 0.000 0.974 195 Q CA 1.989 57.757 55.803 -0.059 0.000 0.840 195 Q CB -0.266 28.453 28.738 -0.032 0.000 0.898 195 Q HN 0.490 nan 8.270 nan 0.000 0.430 196 T N 1.075 115.515 114.554 -0.190 0.000 2.684 196 T HA -0.215 4.132 4.350 -0.005 0.000 0.267 196 T C 1.924 176.446 174.700 -0.298 0.000 1.036 196 T CA 1.346 63.271 62.100 -0.292 0.000 1.148 196 T CB -0.373 68.185 68.868 -0.516 0.000 0.863 196 T HN 0.424 nan 8.240 nan 0.000 0.436 197 A N 1.567 124.206 122.820 -0.302 0.000 1.865 197 A HA -0.164 4.154 4.320 -0.005 0.000 0.217 197 A C 2.273 179.797 177.584 -0.099 0.000 1.191 197 A CA 2.193 54.127 52.037 -0.171 0.000 0.623 197 A CB -0.654 18.297 19.000 -0.081 0.000 0.826 197 A HN 0.428 nan 8.150 nan 0.000 0.444 198 R N -0.115 120.337 120.500 -0.080 0.000 2.081 198 R HA -0.131 4.206 4.340 -0.005 0.000 0.235 198 R C 1.582 177.850 176.300 -0.053 0.000 1.131 198 R CA 1.824 57.894 56.100 -0.051 0.000 0.960 198 R CB -0.305 29.971 30.300 -0.039 0.000 0.856 198 R HN 0.540 nan 8.270 nan 0.000 0.436 199 N N -0.375 118.284 118.700 -0.068 0.000 2.453 199 N HA -0.064 4.673 4.740 -0.005 0.000 0.183 199 N C 0.664 176.138 175.510 -0.060 0.000 1.041 199 N CA 1.159 54.173 53.050 -0.060 0.000 0.900 199 N CB 0.182 38.630 38.487 -0.064 0.000 0.961 199 N HN 0.117 nan 8.380 nan 0.000 0.443 200 S N 0.215 115.870 115.700 -0.075 0.000 2.568 200 S HA 0.108 4.576 4.470 -0.005 0.000 0.232 200 S C -0.242 174.333 174.600 -0.042 0.000 0.975 200 S CA -0.318 57.844 58.200 -0.063 0.000 0.949 200 S CB 0.808 63.957 63.200 -0.085 0.000 0.829 200 S HN 0.144 nan 8.310 nan 0.000 0.479 204 E N 0.732 120.901 120.200 -0.052 0.000 2.314 204 E HA 0.581 4.929 4.350 -0.005 0.000 0.272 204 E C -1.220 175.345 176.600 -0.059 0.000 0.884 204 E CA -0.545 55.827 56.400 -0.046 0.000 0.753 204 E CB 2.007 31.708 29.700 0.001 0.000 1.213 204 E HN 0.411 nan 8.360 nan 0.000 0.432 205 I N 2.097 122.611 120.570 -0.093 0.000 2.433 205 I HA 0.482 4.649 4.170 -0.005 0.000 0.292 205 I C -0.134 175.923 176.117 -0.099 0.000 1.001 205 I CA -0.738 60.512 61.300 -0.084 0.000 1.119 205 I CB 1.909 39.848 38.000 -0.101 0.000 1.289 205 I HN 0.470 nan 8.210 nan 0.000 0.438 206 A N 6.060 128.824 122.820 -0.093 0.000 2.312 206 A HA 0.788 5.105 4.320 -0.005 0.000 0.326 206 A C -0.428 177.012 177.584 -0.241 0.000 1.172 206 A CA -0.554 51.401 52.037 -0.136 0.000 0.821 206 A CB 1.303 20.257 19.000 -0.077 0.000 1.166 206 A HN 0.604 nan 8.150 nan 0.000 0.493 207 V N 1.055 120.709 119.914 -0.433 0.000 2.630 207 V HA 0.561 4.678 4.120 -0.005 0.000 0.305 207 V C 0.457 176.150 176.094 -0.668 0.000 1.046 207 V CA -0.426 61.367 62.300 -0.844 0.000 0.934 207 V CB 1.804 32.596 31.823 -1.718 0.000 1.003 207 V HN 0.952 nan 8.190 nan 0.000 0.451 208 N N 2.362 120.757 118.700 -0.508 0.000 2.236 208 N HA 0.036 4.773 4.740 -0.005 0.000 0.196 208 N C 0.720 176.176 175.510 -0.089 0.000 1.114 208 N CA 0.387 53.325 53.050 -0.186 0.000 0.859 208 N CB -0.136 38.342 38.487 -0.016 0.000 0.982 208 N HN 1.002 nan 8.380 nan 0.000 0.493 209 W N -0.408 120.801 121.300 -0.151 0.000 3.330 209 W HA 0.673 5.331 4.660 -0.003 0.000 0.348 209 W C 0.415 176.799 176.519 -0.225 0.000 1.205 209 W CA -0.823 56.385 57.345 -0.230 0.000 1.841 209 W CB -0.258 28.951 29.460 -0.419 0.000 1.084 209 W HN -0.035 nan 8.180 nan 0.000 0.665 210 G N 0.209 108.900 108.800 -0.181 0.000 3.019 210 G HA2 0.264 4.221 3.960 -0.005 0.000 0.152 210 G HA3 0.264 4.221 3.960 -0.005 0.000 0.152 210 G C -0.108 174.958 174.900 0.276 0.000 1.320 210 G CA -0.498 44.615 45.100 0.022 0.000 1.013 210 G HN 0.024 nan 8.290 nan 0.000 0.593 211 F N 0.376 120.279 119.950 -0.078 0.000 2.743 211 F HA 0.395 4.919 4.527 -0.005 0.000 0.297 211 F C 1.271 176.951 175.800 -0.200 0.000 1.131 211 F CA 0.126 58.063 58.000 -0.106 0.000 1.426 211 F CB -0.146 38.800 39.000 -0.090 0.000 1.116 211 F HN -0.188 nan 8.300 nan 0.000 0.583 212 R N 0.093 120.569 120.500 -0.040 0.000 2.778 212 R HA 0.379 4.716 4.340 -0.005 0.000 0.277 212 R C 0.316 176.576 176.300 -0.067 0.000 0.977 212 R CA -0.532 55.448 56.100 -0.201 0.000 0.950 212 R CB 1.370 31.504 30.300 -0.276 0.000 1.165 212 R HN 0.069 nan 8.270 nan 0.000 0.474 213 S N -0.442 115.237 115.700 -0.034 0.000 2.614 213 S HA 0.119 4.586 4.470 -0.005 0.000 0.265 213 S C 1.359 176.022 174.600 0.105 0.000 1.303 213 S CA -0.755 57.472 58.200 0.045 0.000 1.000 213 S CB 0.918 64.156 63.200 0.063 0.000 0.935 213 S HN 0.253 nan 8.310 nan 0.000 0.551 214 V N 2.160 122.119 119.914 0.075 0.000 2.295 214 V HA -0.042 4.075 4.120 -0.005 0.000 0.246 214 V C -0.730 175.421 176.094 0.096 0.000 1.049 214 V CA 1.709 64.051 62.300 0.071 0.000 1.024 214 V CB -1.867 29.983 31.823 0.046 0.000 0.648 214 V HN 0.742 nan 8.190 nan 0.000 0.447 215 P HA -0.179 nan 4.420 nan 0.000 0.218 215 P C 1.681 179.063 177.300 0.137 0.000 1.148 215 P CA 1.426 64.582 63.100 0.094 0.000 0.822 215 P CB -0.123 31.628 31.700 0.085 0.000 0.784 216 F N 0.300 120.281 119.950 0.052 0.000 2.102 216 F HA -0.148 4.377 4.527 -0.003 0.000 0.298 216 F C 2.028 177.913 175.800 0.142 0.000 1.105 216 F CA 1.465 59.529 58.000 0.106 0.000 1.239 216 F CB -0.929 38.097 39.000 0.044 0.000 0.991 216 F HN -0.274 nan 8.300 nan 0.000 0.474 217 L N -0.067 121.354 121.223 0.330 0.000 2.046 217 L HA -0.263 4.075 4.340 -0.005 0.000 0.208 217 L C 2.530 179.446 176.870 0.076 0.000 1.077 217 L CA 1.577 56.536 54.840 0.199 0.000 0.747 217 L CB -0.896 41.242 42.059 0.131 0.000 0.896 217 L HN 0.236 nan 8.230 nan 0.000 0.432 218 Q N -0.031 119.798 119.800 0.048 0.000 2.050 218 Q HA -0.278 4.059 4.340 -0.005 0.000 0.202 218 Q C 2.242 178.212 176.000 -0.050 0.000 0.980 218 Q CA 1.700 57.504 55.803 0.002 0.000 0.840 218 Q CB -0.183 28.559 28.738 0.007 0.000 0.898 218 Q HN 0.372 nan 8.270 nan 0.000 0.424 219 K N 0.187 120.533 120.400 -0.090 0.000 2.152 219 K HA -0.194 4.123 4.320 -0.005 0.000 0.206 219 K C 0.918 177.298 176.600 -0.367 0.000 1.048 219 K CA 1.400 57.554 56.287 -0.220 0.000 0.933 219 K CB 0.019 32.359 32.500 -0.267 0.000 0.721 219 K HN 0.283 nan 8.250 nan 0.000 0.447 220 H N -1.750 117.159 119.070 -0.268 0.000 2.517 220 H HA 0.208 4.761 4.556 -0.004 0.000 0.282 220 H C 0.548 175.807 175.328 -0.115 0.000 1.023 220 H CA 0.662 56.570 56.048 -0.233 0.000 1.169 220 H CB 1.088 30.646 29.762 -0.341 0.000 1.454 220 H HN 0.511 nan 8.280 nan 0.000 0.556 221 G N -0.250 108.530 108.800 -0.033 0.000 2.144 221 G HA2 -0.209 3.749 3.960 -0.005 0.000 0.218 221 G HA3 -0.209 3.749 3.960 -0.005 0.000 0.218 221 G C 0.402 175.301 174.900 -0.002 0.000 0.988 221 G CA -0.078 45.009 45.100 -0.022 0.000 0.659 221 G HN 0.629 nan 8.290 nan 0.000 0.522 222 A N 0.108 122.934 122.820 0.010 0.000 2.425 222 A HA 0.712 5.029 4.320 -0.005 0.000 0.249 222 A C 1.478 179.063 177.584 0.002 0.000 1.084 222 A CA 1.506 53.548 52.037 0.009 0.000 0.781 222 A CB 0.432 19.441 19.000 0.015 0.000 1.019 222 A HN 1.495 nan 8.150 nan 0.000 0.490 223 T N -1.109 113.446 114.554 0.001 0.000 2.987 223 T HA 0.263 4.611 4.350 -0.005 0.000 0.248 223 T C 0.157 174.862 174.700 0.008 0.000 0.997 223 T CA 0.498 62.601 62.100 0.004 0.000 1.013 223 T CB -0.104 68.768 68.868 0.006 0.000 1.077 223 T HN 0.378 nan 8.240 nan 0.000 0.483 224 V N 2.519 122.437 119.914 0.006 0.000 2.378 224 V HA 0.570 4.687 4.120 -0.005 0.000 0.288 224 V C -0.803 175.287 176.094 -0.006 0.000 1.016 224 V CA -0.948 61.358 62.300 0.009 0.000 0.840 224 V CB 1.316 33.152 31.823 0.020 0.000 0.994 224 V HN 0.425 nan 8.190 nan 0.000 0.431 225 I N 6.033 126.602 120.570 -0.002 0.000 2.466 225 I HA 0.613 4.780 4.170 -0.005 0.000 0.289 225 I C -0.332 175.786 176.117 0.002 0.000 1.026 225 I CA -0.926 60.361 61.300 -0.021 0.000 1.078 225 I CB 2.119 40.110 38.000 -0.015 0.000 1.249 225 I HN 0.493 nan 8.210 nan 0.000 0.429 226 V N 1.724 121.633 119.914 -0.008 0.000 2.815 226 V HA 0.653 4.770 4.120 -0.005 0.000 0.314 226 V C -0.319 175.868 176.094 0.155 0.000 1.064 226 V CA -0.449 61.899 62.300 0.080 0.000 0.952 226 V CB 1.978 33.874 31.823 0.122 0.000 1.020 226 V HN 0.850 nan 8.190 nan 0.000 0.439 227 D N 0.113 120.665 120.400 0.254 0.000 2.520 227 D HA 0.196 4.833 4.640 -0.005 0.000 0.223 227 D C 0.526 177.033 176.300 0.345 0.000 1.186 227 D CA 0.710 54.927 54.000 0.363 0.000 0.821 227 D CB 0.389 41.304 40.800 0.192 0.000 1.072 227 D HN 0.944 nan 8.370 nan 0.000 0.518 228 T N -4.479 110.236 114.554 0.269 0.000 2.896 228 T HA 0.672 5.019 4.350 -0.005 0.000 0.297 228 T C 1.121 175.823 174.700 0.004 0.000 1.108 228 T CA -0.306 61.794 62.100 0.001 0.000 1.004 228 T CB 1.780 70.644 68.868 -0.007 0.000 1.159 228 T HN -0.089 nan 8.240 nan 0.000 0.499 229 A N 0.484 123.177 122.820 -0.212 0.000 1.940 229 A HA -0.041 4.277 4.320 -0.005 0.000 0.219 229 A C 2.354 179.968 177.584 0.051 0.000 1.176 229 A CA 2.219 54.223 52.037 -0.055 0.000 0.631 229 A CB -1.234 17.691 19.000 -0.125 0.000 0.814 229 A HN 0.982 nan 8.150 nan 0.000 0.446 230 E N 0.057 120.270 120.200 0.022 0.000 2.051 230 E HA -0.191 4.156 4.350 -0.005 0.000 0.192 230 E C 2.062 178.705 176.600 0.072 0.000 0.991 230 E CA 1.652 58.077 56.400 0.042 0.000 0.799 230 E CB -0.364 29.349 29.700 0.023 0.000 0.748 230 E HN 0.555 nan 8.360 nan 0.000 0.449 231 K N 0.305 120.758 120.400 0.087 0.000 2.097 231 K HA -0.006 4.311 4.320 -0.005 0.000 0.206 231 K C 2.198 178.876 176.600 0.129 0.000 1.049 231 K CA 1.129 57.478 56.287 0.103 0.000 0.933 231 K CB -1.028 31.537 32.500 0.109 0.000 0.717 231 K HN 0.369 nan 8.250 nan 0.000 0.442 232 L N 1.758 123.090 121.223 0.181 0.000 2.056 232 L HA -0.113 4.224 4.340 -0.005 0.000 0.207 232 L C 2.217 179.185 176.870 0.162 0.000 1.078 232 L CA 1.855 56.816 54.840 0.202 0.000 0.749 232 L CB -0.589 41.671 42.059 0.335 0.000 0.901 232 L HN 0.272 nan 8.230 nan 0.000 0.433 233 E N -0.399 119.888 120.200 0.146 0.000 2.058 233 E HA -0.279 4.068 4.350 -0.005 0.000 0.194 233 E C 1.978 178.639 176.600 0.103 0.000 0.997 233 E CA 1.759 58.233 56.400 0.122 0.000 0.801 233 E CB -0.131 29.625 29.700 0.092 0.000 0.746 233 E HN 0.673 nan 8.360 nan 0.000 0.450 234 E N 0.001 120.254 120.200 0.088 0.000 2.110 234 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 234 E C 2.021 178.671 176.600 0.083 0.000 0.988 234 E CA 0.906 57.350 56.400 0.073 0.000 0.804 234 E CB -0.149 29.588 29.700 0.061 0.000 0.745 234 E HN 0.364 nan 8.360 nan 0.000 0.458 235 A N 1.040 123.919 122.820 0.098 0.000 1.898 235 A HA -0.152 4.166 4.320 -0.005 0.000 0.216 235 A C 2.156 179.841 177.584 0.167 0.000 1.181 235 A CA 1.039 53.144 52.037 0.112 0.000 0.620 235 A CB -0.466 18.591 19.000 0.095 0.000 0.819 235 A HN 0.134 nan 8.150 nan 0.000 0.442 236 I N -0.565 120.101 120.570 0.161 0.000 2.353 236 I HA -0.171 3.997 4.170 -0.005 0.000 0.248 236 I C 1.935 178.192 176.117 0.233 0.000 1.119 236 I CA 0.915 62.353 61.300 0.231 0.000 1.417 236 I CB -0.126 37.962 38.000 0.146 0.000 1.078 236 I HN 0.240 nan 8.210 nan 0.000 0.421 237 L N 0.155 121.455 121.223 0.127 0.000 2.509 237 L HA 0.186 4.523 4.340 -0.005 0.000 0.222 237 L C 1.603 178.485 176.870 0.021 0.000 1.123 237 L CA 0.553 55.433 54.840 0.068 0.000 0.856 237 L CB -0.429 41.664 42.059 0.057 0.000 0.985 237 L HN 0.470 nan 8.230 nan 0.000 0.456 238 G N 0.792 109.611 108.800 0.030 0.000 2.153 238 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.252 238 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.252 238 G C 0.223 175.125 174.900 0.005 0.000 0.994 238 G CA 0.626 45.724 45.100 -0.003 0.000 0.698 238 G HN 0.451 nan 8.290 nan 0.000 0.521 239 E N 0.000 120.213 120.200 0.021 0.000 2.725 239 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 239 E CA 0.000 56.412 56.400 0.019 0.000 0.976 239 E CB 0.000 29.713 29.700 0.022 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440