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 1fnt_1_g DATA FIRST_RESID 6 DATA SEQUENCE AALIQNLRDS YTETSSFAVI EEWAAGTLQE IEGIAKAAAE AHGVIRNSTY DATA SEQUENCE GRAQAEKSPE QLLGVLQRYQ DLCHNVYCQA ETIRTVIAIR IPEHKEEDNL DATA SEQUENCE GVAVQHAVLK IIDELEIKTL GSGEKSGSGG APTPIGMYAL REXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SPSLLLELRQ IDADFMLKVE LATTHLSTMV DATA SEQUENCE RAVINAYLLN WKKLIQPRTG TDHMVS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.591 177.584 0.012 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.008 0.000 0.831 7 A N 0.469 123.296 122.820 0.012 0.000 1.841 7 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 7 A C 1.988 179.583 177.584 0.019 0.000 1.195 7 A CA 1.649 53.695 52.037 0.014 0.000 0.611 7 A CB -0.779 18.228 19.000 0.013 0.000 0.835 7 A HN 0.590 nan 8.150 nan 0.000 0.443 8 L N -0.254 120.980 121.223 0.018 0.000 2.083 8 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 8 L C 2.501 179.386 176.870 0.026 0.000 1.083 8 L CA 1.227 56.081 54.840 0.023 0.000 0.752 8 L CB -0.413 41.658 42.059 0.020 0.000 0.899 8 L HN 0.443 nan 8.230 nan 0.000 0.433 9 I N -0.689 119.892 120.570 0.019 0.000 2.208 9 I HA -0.370 3.800 4.170 -0.000 0.000 0.245 9 I C 2.503 178.634 176.117 0.023 0.000 1.097 9 I CA 1.468 62.777 61.300 0.015 0.000 1.363 9 I CB -0.412 37.593 38.000 0.009 0.000 1.051 9 I HN 0.404 nan 8.210 nan 0.000 0.413 10 Q N 0.478 120.294 119.800 0.027 0.000 2.224 10 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 10 Q C 1.921 177.952 176.000 0.052 0.000 0.970 10 Q CA 1.037 56.860 55.803 0.035 0.000 0.865 10 Q CB -0.185 28.570 28.738 0.028 0.000 0.922 10 Q HN 0.574 nan 8.270 nan 0.000 0.445 11 N N 0.911 119.643 118.700 0.053 0.000 2.166 11 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 11 N C 1.887 177.466 175.510 0.116 0.000 1.019 11 N CA 1.030 54.122 53.050 0.069 0.000 0.856 11 N CB -0.320 38.201 38.487 0.057 0.000 0.993 11 N HN 0.255 nan 8.380 nan 0.000 0.426 12 L N 0.421 121.718 121.223 0.122 0.000 2.023 12 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 12 L C 2.554 179.580 176.870 0.260 0.000 1.073 12 L CA 0.864 55.829 54.840 0.208 0.000 0.745 12 L CB -0.517 41.579 42.059 0.061 0.000 0.900 12 L HN 0.102 nan 8.230 nan 0.000 0.435 13 R N 0.254 120.821 120.500 0.111 0.000 2.170 13 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 13 R C 1.863 178.257 176.300 0.157 0.000 1.145 13 R CA 1.692 57.854 56.100 0.103 0.000 0.984 13 R CB -0.196 30.135 30.300 0.052 0.000 0.869 13 R HN 0.418 nan 8.270 nan 0.000 0.455 14 D N -0.380 120.104 120.400 0.140 0.000 2.084 14 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 14 D C 1.715 178.079 176.300 0.108 0.000 0.981 14 D CA 1.872 55.936 54.000 0.108 0.000 0.841 14 D CB -0.098 40.746 40.800 0.074 0.000 0.997 14 D HN 0.275 nan 8.370 nan 0.000 0.454 15 S N -0.641 115.120 115.700 0.102 0.000 2.493 15 S HA -0.184 4.286 4.470 -0.000 0.000 0.243 15 S C 1.903 176.406 174.600 -0.162 0.000 0.991 15 S CA 0.748 58.937 58.200 -0.018 0.000 0.957 15 S CB -0.610 62.560 63.200 -0.049 0.000 0.756 15 S HN 0.300 nan 8.310 nan 0.000 0.521 16 Y N 2.569 122.884 120.300 0.025 0.000 2.262 16 Y HA 0.042 4.592 4.550 -0.000 0.000 0.295 16 Y C 3.160 179.080 175.900 0.033 0.000 1.121 16 Y CA 1.320 59.436 58.100 0.026 0.000 1.144 16 Y CB -0.872 37.601 38.460 0.021 0.000 1.043 16 Y HN 0.469 nan 8.280 nan 0.000 0.528 17 T N -2.214 112.438 114.554 0.164 0.000 2.995 17 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 17 T C 1.370 176.115 174.700 0.076 0.000 1.091 17 T CA 1.083 63.252 62.100 0.116 0.000 1.128 17 T CB -0.099 68.832 68.868 0.106 0.000 0.891 17 T HN 0.144 nan 8.240 nan 0.000 0.492 18 E N 2.103 122.330 120.200 0.044 0.000 2.482 18 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 18 E C 0.851 177.450 176.600 -0.001 0.000 1.047 18 E CA 0.777 57.190 56.400 0.020 0.000 0.869 18 E CB -0.110 29.592 29.700 0.004 0.000 0.836 18 E HN 0.812 nan 8.360 nan 0.000 0.520 19 T N -0.888 113.656 114.554 -0.018 0.000 3.514 19 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 19 T C -0.351 174.360 174.700 0.018 0.000 1.466 19 T CA -0.599 61.485 62.100 -0.026 0.000 1.562 19 T CB -0.227 68.582 68.868 -0.097 0.000 0.924 19 T HN -0.013 nan 8.240 nan 0.000 0.678 20 S N -0.333 115.399 115.700 0.053 0.000 2.841 20 S HA 0.558 5.027 4.470 -0.000 0.000 0.283 20 S C -0.736 173.932 174.600 0.115 0.000 0.839 20 S CA -0.577 57.678 58.200 0.091 0.000 0.843 20 S CB 0.177 63.431 63.200 0.091 0.000 1.059 20 S HN 1.592 nan 8.310 nan 0.000 0.502 21 S N 1.171 116.960 115.700 0.148 0.000 2.660 21 S HA 0.598 5.068 4.470 -0.000 0.000 0.264 21 S C 0.119 174.872 174.600 0.255 0.000 1.131 21 S CA -0.460 57.857 58.200 0.195 0.000 0.846 21 S CB -0.109 63.191 63.200 0.167 0.000 1.151 21 S HN 1.718 nan 8.310 nan 0.000 0.486 22 F N 2.071 122.112 119.950 0.151 0.000 2.154 22 F HA 0.049 4.576 4.527 -0.000 0.000 0.301 22 F C 2.436 178.271 175.800 0.058 0.000 1.087 22 F CA 2.175 60.264 58.000 0.149 0.000 1.274 22 F CB -0.941 38.125 39.000 0.109 0.000 1.009 22 F HN 0.808 nan 8.300 nan 0.000 0.485 23 A N -0.025 122.812 122.820 0.027 0.000 1.908 23 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 23 A C 2.315 179.797 177.584 -0.171 0.000 1.181 23 A CA 2.314 54.276 52.037 -0.125 0.000 0.627 23 A CB -1.385 17.610 19.000 -0.008 0.000 0.818 23 A HN 0.300 nan 8.150 nan 0.000 0.445 24 V N 0.597 120.489 119.914 -0.036 0.000 2.283 24 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 24 V C 2.388 178.482 176.094 0.000 0.000 1.039 24 V CA 1.599 63.905 62.300 0.010 0.000 1.016 24 V CB -0.724 31.215 31.823 0.194 0.000 0.650 24 V HN 0.519 nan 8.190 nan 0.000 0.449 25 I N -0.025 120.646 120.570 0.169 0.000 2.335 25 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 25 I C 2.545 178.546 176.117 -0.193 0.000 1.129 25 I CA 1.281 62.735 61.300 0.257 0.000 1.402 25 I CB -1.413 36.661 38.000 0.124 0.000 1.069 25 I HN 0.384 nan 8.210 nan 0.000 0.424 26 E N 1.140 121.063 120.200 -0.460 0.000 2.160 26 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 26 E C 1.942 178.263 176.600 -0.465 0.000 0.991 26 E CA 1.039 57.079 56.400 -0.600 0.000 0.810 26 E CB 0.024 29.211 29.700 -0.854 0.000 0.742 26 E HN 0.601 nan 8.360 nan 0.000 0.466 27 E N -1.173 118.694 120.200 -0.555 0.000 2.358 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 27 E C 1.785 177.967 176.600 -0.697 0.000 1.010 27 E CA 0.332 56.353 56.400 -0.632 0.000 0.856 27 E CB -0.059 29.199 29.700 -0.737 0.000 0.795 27 E HN 0.384 nan 8.360 nan 0.000 0.504 28 W N 1.055 122.214 121.300 -0.235 0.000 2.480 28 W HA 0.066 4.726 4.660 -0.000 0.000 0.299 28 W C 2.596 178.988 176.519 -0.213 0.000 1.187 28 W CA 0.565 57.786 57.345 -0.207 0.000 1.347 28 W CB -0.392 28.930 29.460 -0.229 0.000 1.121 28 W HN 0.003 nan 8.180 nan 0.000 0.533 29 A N 1.016 123.789 122.820 -0.077 0.000 1.865 29 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 29 A C 2.107 179.629 177.584 -0.104 0.000 1.191 29 A CA 2.712 54.676 52.037 -0.121 0.000 0.623 29 A CB -1.358 17.516 19.000 -0.211 0.000 0.826 29 A HN 0.205 nan 8.150 nan 0.000 0.444 30 A N -0.670 122.051 122.820 -0.165 0.000 1.898 30 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 30 A C 2.421 179.927 177.584 -0.130 0.000 1.181 30 A CA 1.950 53.898 52.037 -0.148 0.000 0.620 30 A CB -1.392 17.492 19.000 -0.193 0.000 0.819 30 A HN 0.724 nan 8.150 nan 0.000 0.442 31 G N -0.455 108.245 108.800 -0.167 0.000 2.433 31 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 31 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 31 G C 1.594 176.466 174.900 -0.047 0.000 1.186 31 G CA 1.823 46.844 45.100 -0.132 0.000 0.779 31 G HN 0.802 nan 8.290 nan 0.000 0.543 32 T N -0.856 113.697 114.554 -0.003 0.000 3.361 32 T HA 0.267 4.617 4.350 -0.000 0.000 0.251 32 T C 1.885 176.584 174.700 -0.001 0.000 1.131 32 T CA 0.625 62.737 62.100 0.020 0.000 1.001 32 T CB 0.071 68.970 68.868 0.052 0.000 1.003 32 T HN 0.243 nan 8.240 nan 0.000 0.558 33 L N -0.264 120.946 121.223 -0.022 0.000 2.185 33 L HA 0.186 4.526 4.340 -0.000 0.000 0.198 33 L C 2.768 179.629 176.870 -0.015 0.000 1.079 33 L CA 0.570 55.398 54.840 -0.020 0.000 0.780 33 L CB -0.338 41.700 42.059 -0.034 0.000 0.955 33 L HN 0.213 nan 8.230 nan 0.000 0.462 34 Q N 0.153 119.938 119.800 -0.024 0.000 2.187 34 Q HA -0.239 4.101 4.340 -0.000 0.000 0.199 34 Q C 1.796 177.789 176.000 -0.012 0.000 0.957 34 Q CA 1.426 57.217 55.803 -0.020 0.000 0.857 34 Q CB -0.313 28.407 28.738 -0.030 0.000 0.929 34 Q HN 0.657 nan 8.270 nan 0.000 0.453 35 E N 0.959 121.152 120.200 -0.011 0.000 2.396 35 E HA -0.149 4.201 4.350 -0.000 0.000 0.200 35 E C 1.798 178.403 176.600 0.007 0.000 1.023 35 E CA 0.447 56.847 56.400 -0.001 0.000 0.857 35 E CB -0.224 29.479 29.700 0.004 0.000 0.775 35 E HN 0.548 nan 8.360 nan 0.000 0.525 36 I N 1.011 121.586 120.570 0.007 0.000 2.454 36 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 36 I C 2.249 178.373 176.117 0.012 0.000 1.156 36 I CA 0.757 62.065 61.300 0.013 0.000 1.433 36 I CB -0.218 37.789 38.000 0.012 0.000 1.082 36 I HN 0.061 nan 8.210 nan 0.000 0.432 37 E N 0.910 121.113 120.200 0.006 0.000 2.085 37 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 37 E C 2.261 178.865 176.600 0.007 0.000 0.994 37 E CA 1.474 57.876 56.400 0.003 0.000 0.801 37 E CB -0.479 29.220 29.700 -0.002 0.000 0.743 37 E HN 0.557 nan 8.360 nan 0.000 0.453 38 G N 0.853 109.659 108.800 0.010 0.000 2.479 38 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 38 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 38 G C 1.622 176.538 174.900 0.026 0.000 1.115 38 G CA 0.634 45.743 45.100 0.016 0.000 0.757 38 G HN 0.225 nan 8.290 nan 0.000 0.560 39 I N 0.342 120.928 120.570 0.028 0.000 2.810 39 I HA 0.151 4.321 4.170 -0.000 0.000 0.262 39 I C 2.984 179.125 176.117 0.040 0.000 1.131 39 I CA 0.627 61.954 61.300 0.045 0.000 1.453 39 I CB -0.161 37.867 38.000 0.047 0.000 1.161 39 I HN 0.107 nan 8.210 nan 0.000 0.444 40 A N 1.038 123.871 122.820 0.022 0.000 2.186 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 40 A C 2.222 179.792 177.584 -0.022 0.000 1.159 40 A CA 1.419 53.459 52.037 0.005 0.000 0.680 40 A CB -0.291 18.710 19.000 0.002 0.000 0.787 40 A HN 0.237 nan 8.150 nan 0.000 0.467 41 K N -0.881 119.513 120.400 -0.009 0.000 2.161 41 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 41 K C 2.217 178.810 176.600 -0.013 0.000 1.035 41 K CA 0.990 57.265 56.287 -0.020 0.000 0.970 41 K CB -0.779 31.720 32.500 -0.002 0.000 0.866 41 K HN 0.335 nan 8.250 nan 0.000 0.461 42 A N 1.827 124.667 122.820 0.033 0.000 2.194 42 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 42 A C 2.107 179.740 177.584 0.081 0.000 1.162 42 A CA 1.910 53.995 52.037 0.079 0.000 0.674 42 A CB -0.473 18.609 19.000 0.136 0.000 0.789 42 A HN 0.337 nan 8.150 nan 0.000 0.470 43 A N -0.158 122.675 122.820 0.022 0.000 1.858 43 A HA 0.348 4.668 4.320 -0.000 0.000 0.215 43 A C 2.475 179.819 177.584 -0.400 0.000 1.320 43 A CA 1.479 53.508 52.037 -0.014 0.000 0.601 43 A CB -1.458 17.525 19.000 -0.028 0.000 0.976 43 A HN 1.240 nan 8.150 nan 0.000 0.470 44 A N -0.190 122.289 122.820 -0.568 0.000 2.067 44 A HA -0.296 4.024 4.320 -0.000 0.000 0.224 44 A C 1.795 179.239 177.584 -0.232 0.000 1.172 44 A CA 2.271 53.974 52.037 -0.555 0.000 0.662 44 A CB -0.775 18.071 19.000 -0.257 0.000 0.814 44 A HN 0.723 nan 8.150 nan 0.000 0.468 45 E N -0.653 119.488 120.200 -0.098 0.000 2.028 45 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 45 E C 2.375 179.018 176.600 0.071 0.000 0.984 45 E CA 0.877 57.279 56.400 0.004 0.000 0.800 45 E CB -0.305 29.407 29.700 0.021 0.000 0.758 45 E HN 0.624 nan 8.360 nan 0.000 0.448 46 A N 1.175 124.076 122.820 0.135 0.000 2.019 46 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 46 A C 1.588 179.311 177.584 0.232 0.000 1.164 46 A CA 1.494 53.636 52.037 0.175 0.000 0.644 46 A CB -0.642 18.462 19.000 0.174 0.000 0.805 46 A HN 0.206 nan 8.150 nan 0.000 0.449 47 H N -0.477 118.605 119.070 0.021 0.000 2.284 47 H HA 0.031 4.587 4.556 -0.000 0.000 0.304 47 H C 2.442 177.782 175.328 0.021 0.000 1.069 47 H CA 1.001 57.061 56.048 0.020 0.000 1.327 47 H CB -1.138 28.637 29.762 0.021 0.000 1.387 47 H HN 0.397 nan 8.280 nan 0.000 0.498 48 G N 0.443 109.343 108.800 0.165 0.000 2.475 48 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 48 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 48 G C 1.725 176.670 174.900 0.075 0.000 1.125 48 G CA 1.461 46.616 45.100 0.092 0.000 0.755 48 G HN 0.333 nan 8.290 nan 0.000 0.565 49 V N 1.050 121.012 119.914 0.078 0.000 2.548 49 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 49 V C 2.687 178.810 176.094 0.048 0.000 1.055 49 V CA 1.039 63.374 62.300 0.057 0.000 1.065 49 V CB -0.253 31.602 31.823 0.053 0.000 0.681 49 V HN 0.415 nan 8.190 nan 0.000 0.462 50 I N -0.279 120.320 120.570 0.048 0.000 2.493 50 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 50 I C 2.672 178.807 176.117 0.031 0.000 1.160 50 I CA 1.268 62.583 61.300 0.025 0.000 1.445 50 I CB -0.458 37.542 38.000 -0.000 0.000 1.086 50 I HN 0.240 nan 8.210 nan 0.000 0.433 51 R N 0.949 121.478 120.500 0.049 0.000 2.115 51 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 51 R C 1.901 178.247 176.300 0.077 0.000 1.111 51 R CA 1.173 57.312 56.100 0.065 0.000 0.976 51 R CB -0.263 30.077 30.300 0.068 0.000 0.870 51 R HN 0.498 nan 8.270 nan 0.000 0.445 52 N N -0.097 118.638 118.700 0.059 0.000 2.300 52 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 52 N C 1.536 177.068 175.510 0.037 0.000 1.016 52 N CA 1.021 54.105 53.050 0.057 0.000 0.876 52 N CB -0.033 38.480 38.487 0.043 0.000 0.979 52 N HN 0.039 nan 8.380 nan 0.000 0.432 53 S N 0.236 115.946 115.700 0.016 0.000 2.377 53 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 53 S C 2.010 176.575 174.600 -0.059 0.000 1.030 53 S CA 0.847 59.039 58.200 -0.014 0.000 0.970 53 S CB -0.291 62.905 63.200 -0.007 0.000 0.830 53 S HN 0.313 nan 8.310 nan 0.000 0.473 54 T N 0.198 114.728 114.554 -0.040 0.000 2.833 54 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 54 T C -0.336 174.231 174.700 -0.222 0.000 1.054 54 T CA 1.162 63.208 62.100 -0.091 0.000 1.135 54 T CB -0.151 68.718 68.868 0.001 0.000 0.869 54 T HN 0.317 nan 8.240 nan 0.000 0.466 55 Y N 0.107 120.412 120.300 0.009 0.000 2.609 55 Y HA 0.527 5.077 4.550 -0.000 0.000 0.350 55 Y C 0.236 176.141 175.900 0.008 0.000 1.050 55 Y CA -1.196 56.909 58.100 0.008 0.000 1.290 55 Y CB 1.385 39.849 38.460 0.007 0.000 1.094 55 Y HN 0.003 nan 8.280 nan 0.000 0.583 56 G N 3.082 111.935 108.800 0.088 0.000 4.341 56 G HA2 0.096 4.056 3.960 -0.000 0.000 0.252 56 G HA3 0.096 4.056 3.960 -0.000 0.000 0.252 56 G C -0.934 173.980 174.900 0.024 0.000 2.181 56 G CA -0.963 44.186 45.100 0.082 0.000 0.602 56 G HN 0.395 nan 8.290 nan 0.000 0.346 57 R N 1.707 122.246 120.500 0.063 0.000 2.501 57 R HA 0.346 4.686 4.340 -0.000 0.000 0.319 57 R C 1.216 177.523 176.300 0.011 0.000 0.913 57 R CA 1.032 57.144 56.100 0.019 0.000 1.104 57 R CB -0.105 30.265 30.300 0.117 0.000 0.901 57 R HN 1.701 nan 8.270 nan 0.000 0.407 58 A N 2.669 125.478 122.820 -0.018 0.000 6.458 58 A HA -0.269 4.051 4.320 -0.000 0.000 0.279 58 A C 0.025 177.609 177.584 -0.001 0.000 2.024 58 A CA 1.384 53.415 52.037 -0.010 0.000 0.770 58 A CB -0.506 18.494 19.000 -0.001 0.000 1.107 58 A HN 0.891 nan 8.150 nan 0.000 0.396 59 Q N -3.230 116.571 119.800 0.001 0.000 3.025 59 Q HA 0.506 4.846 4.340 -0.000 0.000 0.333 59 Q C -0.613 175.389 176.000 0.004 0.000 0.808 59 Q CA 0.126 55.931 55.803 0.004 0.000 0.927 59 Q CB 0.329 29.069 28.738 0.002 0.000 1.413 59 Q HN 2.365 nan 8.270 nan 0.000 0.486 60 A N 0.964 123.786 122.820 0.005 0.000 2.610 60 A HA 0.366 4.685 4.320 -0.000 0.000 0.291 60 A C -0.044 177.545 177.584 0.007 0.000 1.116 60 A CA 0.867 52.908 52.037 0.006 0.000 0.963 60 A CB 0.345 19.348 19.000 0.005 0.000 1.220 60 A HN 0.563 nan 8.150 nan 0.000 0.530 61 E N 0.298 120.502 120.200 0.006 0.000 9.129 61 E HA -0.213 4.137 4.350 -0.000 0.000 0.468 61 E C -0.947 175.656 176.600 0.005 0.000 1.365 61 E CA 1.194 57.597 56.400 0.006 0.000 2.372 61 E CB -0.519 29.189 29.700 0.013 0.000 1.025 61 E HN 0.476 nan 8.360 nan 0.000 0.292 62 K N 0.604 121.004 120.400 0.001 0.000 1.039 62 K HA -0.007 4.313 4.320 -0.000 0.000 1.060 62 K C -1.075 175.519 176.600 -0.010 0.000 0.529 62 K CA 0.742 57.028 56.287 -0.002 0.000 0.768 62 K CB -0.816 31.685 32.500 0.002 0.000 3.535 62 K HN 0.576 nan 8.250 nan 0.000 0.101 63 S N 3.496 119.184 115.700 -0.019 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.628 172.956 174.600 -0.026 0.000 0.720 63 S CA 0.185 58.367 58.200 -0.030 0.000 1.257 63 S CB -0.553 62.626 63.200 -0.036 0.000 1.968 63 S HN 0.325 nan 8.310 nan 0.000 0.362 64 P HA 0.114 nan 4.420 nan 0.000 0.265 64 P C 0.454 177.742 177.300 -0.020 0.000 1.222 64 P CA -0.066 63.022 63.100 -0.020 0.000 0.767 64 P CB 0.661 32.349 31.700 -0.020 0.000 0.801 65 E N 1.986 122.179 120.200 -0.012 0.000 2.106 65 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 65 E C 1.844 178.441 176.600 -0.006 0.000 0.984 65 E CA 1.030 57.424 56.400 -0.010 0.000 0.806 65 E CB 0.038 29.734 29.700 -0.006 0.000 0.750 65 E HN 0.581 nan 8.360 nan 0.000 0.458 66 Q N 0.142 119.941 119.800 -0.002 0.000 2.230 66 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 66 Q C 2.226 178.229 176.000 0.005 0.000 0.963 66 Q CA 0.654 56.460 55.803 0.005 0.000 0.866 66 Q CB 0.145 28.889 28.738 0.009 0.000 0.931 66 Q HN 0.349 nan 8.270 nan 0.000 0.452 67 L N 0.446 121.667 121.223 -0.003 0.000 2.027 67 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 67 L C 2.464 179.327 176.870 -0.011 0.000 1.074 67 L CA 0.986 55.823 54.840 -0.006 0.000 0.745 67 L CB -0.861 41.185 42.059 -0.021 0.000 0.898 67 L HN 0.326 nan 8.230 nan 0.000 0.433 68 L N -1.416 119.795 121.223 -0.021 0.000 2.275 68 L HA 0.070 4.410 4.340 -0.000 0.000 0.215 68 L C 2.286 179.157 176.870 0.001 0.000 1.119 68 L CA 1.750 56.578 54.840 -0.020 0.000 0.790 68 L CB -1.372 40.670 42.059 -0.029 0.000 0.919 68 L HN 0.043 nan 8.230 nan 0.000 0.443 69 G N -0.047 108.756 108.800 0.006 0.000 2.432 69 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 69 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 69 G C 1.375 176.293 174.900 0.031 0.000 1.135 69 G CA 1.003 46.113 45.100 0.015 0.000 0.767 69 G HN 0.298 nan 8.290 nan 0.000 0.550 70 V N 0.848 120.782 119.914 0.034 0.000 2.273 70 V HA -0.003 4.117 4.120 -0.000 0.000 0.242 70 V C 2.853 178.994 176.094 0.079 0.000 1.035 70 V CA 1.093 63.426 62.300 0.054 0.000 1.013 70 V CB -0.393 31.456 31.823 0.043 0.000 0.652 70 V HN 0.316 nan 8.190 nan 0.000 0.452 71 L N -0.331 120.923 121.223 0.051 0.000 2.127 71 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 71 L C 2.676 179.615 176.870 0.115 0.000 1.089 71 L CA 1.405 56.289 54.840 0.074 0.000 0.757 71 L CB -0.746 41.327 42.059 0.023 0.000 0.899 71 L HN 0.372 nan 8.230 nan 0.000 0.434 72 Q N 0.252 120.093 119.800 0.069 0.000 2.119 72 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 72 Q C 2.338 178.381 176.000 0.072 0.000 0.972 72 Q CA 1.361 57.197 55.803 0.055 0.000 0.847 72 Q CB -0.028 28.724 28.738 0.024 0.000 0.903 72 Q HN 0.451 nan 8.270 nan 0.000 0.433 73 R N -1.033 119.520 120.500 0.088 0.000 2.115 73 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 73 R C 2.068 178.448 176.300 0.134 0.000 1.100 73 R CA 1.070 57.224 56.100 0.090 0.000 0.980 73 R CB -0.118 30.231 30.300 0.083 0.000 0.875 73 R HN 0.268 nan 8.270 nan 0.000 0.445 74 Y N 0.939 121.261 120.300 0.036 0.000 2.153 74 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 74 Y C 2.403 178.333 175.900 0.051 0.000 1.119 74 Y CA 1.395 59.523 58.100 0.048 0.000 1.116 74 Y CB -0.125 38.367 38.460 0.054 0.000 1.004 74 Y HN -0.048 nan 8.280 nan 0.000 0.501 75 Q N 0.011 119.978 119.800 0.279 0.000 2.234 75 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 75 Q C 1.576 177.601 176.000 0.041 0.000 0.980 75 Q CA 1.944 57.832 55.803 0.141 0.000 0.869 75 Q CB -0.228 28.601 28.738 0.151 0.000 0.912 75 Q HN 0.603 nan 8.270 nan 0.000 0.436 76 D N -0.425 120.000 120.400 0.041 0.000 2.097 76 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 76 D C 1.713 178.041 176.300 0.046 0.000 0.984 76 D CA 0.765 54.777 54.000 0.020 0.000 0.826 76 D CB -0.032 40.779 40.800 0.019 0.000 0.973 76 D HN 0.219 nan 8.370 nan 0.000 0.460 77 L N 0.075 121.290 121.223 -0.012 0.000 2.056 77 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 77 L C 2.250 179.083 176.870 -0.061 0.000 1.078 77 L CA 1.422 56.241 54.840 -0.036 0.000 0.749 77 L CB -0.704 41.303 42.059 -0.087 0.000 0.901 77 L HN 0.234 nan 8.230 nan 0.000 0.433 78 C N -0.436 118.762 119.300 -0.170 0.000 2.398 78 C HA -0.254 4.206 4.460 -0.000 0.000 0.276 78 C C 2.753 177.746 174.990 0.004 0.000 1.222 78 C CA 1.138 60.075 59.018 -0.136 0.000 1.746 78 C CB -1.504 26.126 27.740 -0.183 0.000 2.039 78 C HN 0.706 nan 8.230 nan 0.000 0.470 79 H N 1.806 120.851 119.070 -0.042 0.000 2.265 79 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 79 H C 1.940 177.302 175.328 0.056 0.000 1.084 79 H CA 2.324 58.378 56.048 0.010 0.000 1.261 79 H CB -0.668 29.093 29.762 -0.001 0.000 1.360 79 H HN 0.473 nan 8.280 nan 0.000 0.487 80 N N 0.638 119.374 118.700 0.061 0.000 2.005 80 N HA -0.170 4.570 4.740 -0.000 0.000 0.199 80 N C 2.334 177.816 175.510 -0.047 0.000 1.054 80 N CA 1.729 54.788 53.050 0.014 0.000 0.864 80 N CB -0.853 37.701 38.487 0.112 0.000 1.063 80 N HN 0.202 nan 8.380 nan 0.000 0.428 81 V N 1.210 121.119 119.914 -0.007 0.000 2.250 81 V HA -0.303 3.817 4.120 -0.000 0.000 0.253 81 V C 2.187 178.242 176.094 -0.064 0.000 1.065 81 V CA 2.048 64.336 62.300 -0.021 0.000 1.039 81 V CB -0.890 30.927 31.823 -0.010 0.000 0.647 81 V HN 0.335 nan 8.190 nan 0.000 0.446 82 Y N 0.045 120.253 120.300 -0.152 0.000 2.165 82 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 82 Y C 2.542 178.314 175.900 -0.215 0.000 1.155 82 Y CA 2.020 60.022 58.100 -0.164 0.000 1.164 82 Y CB -0.540 37.837 38.460 -0.140 0.000 0.978 82 Y HN 0.294 nan 8.280 nan 0.000 0.513 83 C N 0.303 119.497 119.300 -0.176 0.000 2.446 83 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 83 C C 2.570 177.319 174.990 -0.402 0.000 1.275 83 C CA 1.315 60.175 59.018 -0.263 0.000 1.727 83 C CB -1.128 26.479 27.740 -0.222 0.000 2.010 83 C HN 0.624 nan 8.230 nan 0.000 0.486 84 Q N 0.848 120.428 119.800 -0.366 0.000 2.124 84 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 84 Q C 2.456 177.955 176.000 -0.835 0.000 0.977 84 Q CA 1.736 57.154 55.803 -0.643 0.000 0.850 84 Q CB -0.293 28.389 28.738 -0.093 0.000 0.901 84 Q HN 0.757 nan 8.270 nan 0.000 0.429 85 A N 1.199 123.700 122.820 -0.533 0.000 1.854 85 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 85 A C 1.913 179.181 177.584 -0.526 0.000 1.192 85 A CA 1.010 52.763 52.037 -0.474 0.000 0.611 85 A CB -0.298 18.491 19.000 -0.352 0.000 0.832 85 A HN 0.136 nan 8.150 nan 0.000 0.442 86 E N -0.057 119.790 120.200 -0.588 0.000 2.333 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.200 86 E C 1.850 178.203 176.600 -0.412 0.000 1.010 86 E CA 1.541 57.644 56.400 -0.496 0.000 0.841 86 E CB -0.464 28.922 29.700 -0.525 0.000 0.757 86 E HN 0.657 nan 8.360 nan 0.000 0.508 87 T N 0.470 114.681 114.554 -0.570 0.000 2.894 87 T HA 0.077 4.427 4.350 -0.000 0.000 0.258 87 T C 2.090 176.509 174.700 -0.468 0.000 1.043 87 T CA 0.317 62.084 62.100 -0.554 0.000 1.141 87 T CB 0.045 68.344 68.868 -0.948 0.000 0.873 87 T HN 0.125 nan 8.240 nan 0.000 0.449 88 I N 1.071 121.287 120.570 -0.589 0.000 2.315 88 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 88 I C 2.825 178.842 176.117 -0.167 0.000 1.117 88 I CA 1.087 62.187 61.300 -0.333 0.000 1.404 88 I CB -0.388 37.419 38.000 -0.323 0.000 1.071 88 I HN 0.132 nan 8.210 nan 0.000 0.419 89 R N 1.091 121.467 120.500 -0.208 0.000 2.083 89 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 89 R C 2.343 178.585 176.300 -0.097 0.000 1.137 89 R CA 2.430 58.447 56.100 -0.139 0.000 0.951 89 R CB -0.397 29.797 30.300 -0.177 0.000 0.851 89 R HN 0.396 nan 8.270 nan 0.000 0.434 90 T N -0.275 114.209 114.554 -0.116 0.000 2.684 90 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 90 T C 1.986 176.683 174.700 -0.006 0.000 1.036 90 T CA 1.484 63.550 62.100 -0.057 0.000 1.148 90 T CB -0.619 68.214 68.868 -0.058 0.000 0.863 90 T HN 0.066 nan 8.240 nan 0.000 0.436 91 V N 1.370 121.286 119.914 0.003 0.000 2.469 91 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 91 V C 2.450 178.593 176.094 0.081 0.000 1.064 91 V CA 1.431 63.772 62.300 0.068 0.000 1.066 91 V CB -0.687 31.204 31.823 0.114 0.000 0.667 91 V HN 0.516 nan 8.190 nan 0.000 0.461 92 I N 0.003 120.607 120.570 0.056 0.000 2.339 92 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 92 I C 2.632 178.766 176.117 0.027 0.000 1.096 92 I CA 1.087 62.420 61.300 0.055 0.000 1.408 92 I CB -0.641 37.385 38.000 0.043 0.000 1.092 92 I HN 0.235 nan 8.210 nan 0.000 0.423 93 A N 1.230 124.049 122.820 -0.001 0.000 2.032 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 93 A C 2.062 179.654 177.584 0.014 0.000 1.165 93 A CA 1.408 53.437 52.037 -0.012 0.000 0.645 93 A CB -0.622 18.361 19.000 -0.029 0.000 0.807 93 A HN 0.365 nan 8.150 nan 0.000 0.453 94 I N -1.422 119.169 120.570 0.036 0.000 3.111 94 I HA 0.003 4.173 4.170 -0.000 0.000 0.272 94 I C 1.654 177.808 176.117 0.061 0.000 1.268 94 I CA 1.011 62.344 61.300 0.056 0.000 1.467 94 I CB -0.855 37.196 38.000 0.085 0.000 1.087 94 I HN 0.160 nan 8.210 nan 0.000 0.467 95 R N -0.152 120.383 120.500 0.059 0.000 2.509 95 R HA 0.350 4.690 4.340 -0.000 0.000 0.300 95 R C 0.315 176.650 176.300 0.057 0.000 0.985 95 R CA -0.068 56.069 56.100 0.062 0.000 1.092 95 R CB 0.077 30.420 30.300 0.073 0.000 1.237 95 R HN 0.132 nan 8.270 nan 0.000 0.546 96 I N 3.936 124.538 120.570 0.054 0.000 2.421 96 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 96 I C -1.459 174.700 176.117 0.070 0.000 1.089 96 I CA -1.551 59.791 61.300 0.071 0.000 1.354 96 I CB 0.496 38.538 38.000 0.071 0.000 1.413 96 I HN -0.022 nan 8.210 nan 0.000 0.513 97 P HA -0.020 nan 4.420 nan 0.000 0.272 97 P C -0.260 177.081 177.300 0.068 0.000 1.254 97 P CA -0.449 62.686 63.100 0.057 0.000 0.795 97 P CB 0.538 32.265 31.700 0.045 0.000 1.022 98 E N 0.313 120.545 120.200 0.053 0.000 2.480 98 E HA -0.130 4.220 4.350 -0.000 0.000 0.258 98 E C -0.110 176.534 176.600 0.073 0.000 0.984 98 E CA -0.064 56.372 56.400 0.061 0.000 0.930 98 E CB -0.044 29.678 29.700 0.036 0.000 0.936 98 E HN 0.405 nan 8.360 nan 0.000 0.466 99 H N 4.948 124.027 119.070 0.015 0.000 2.929 99 H HA 0.120 4.676 4.556 -0.000 0.000 0.317 99 H C -0.395 174.934 175.328 0.002 0.000 1.031 99 H CA 0.885 56.939 56.048 0.010 0.000 1.466 99 H CB 0.353 30.122 29.762 0.012 0.000 1.482 99 H HN 0.593 nan 8.280 nan 0.000 0.561 100 K N 2.316 122.351 120.400 -0.609 0.000 2.670 100 K HA 0.247 4.567 4.320 -0.000 0.000 0.289 100 K C -0.797 175.570 176.600 -0.388 0.000 1.045 100 K CA -1.004 55.000 56.287 -0.472 0.000 0.834 100 K CB 0.651 33.034 32.500 -0.195 0.000 1.531 100 K HN 0.341 nan 8.250 nan 0.000 0.376 101 E N 0.494 120.559 120.200 -0.225 0.000 2.405 101 E HA 0.216 4.566 4.350 -0.000 0.000 0.214 101 E C -1.242 175.299 176.600 -0.097 0.000 1.101 101 E CA -0.018 56.294 56.400 -0.145 0.000 1.254 101 E CB 0.516 30.154 29.700 -0.104 0.000 1.240 101 E HN 0.368 nan 8.360 nan 0.000 0.439 102 E N -1.007 119.137 120.200 -0.094 0.000 2.458 102 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 102 E C -0.623 175.941 176.600 -0.059 0.000 1.004 102 E CA -0.899 55.460 56.400 -0.068 0.000 0.823 102 E CB 1.128 30.791 29.700 -0.062 0.000 1.396 102 E HN -0.095 nan 8.360 nan 0.000 0.463 103 D N 0.104 120.475 120.400 -0.049 0.000 3.044 103 D HA -0.195 4.445 4.640 -0.000 0.000 0.223 103 D C 0.397 176.676 176.300 -0.036 0.000 1.191 103 D CA 0.675 54.651 54.000 -0.040 0.000 0.881 103 D CB -0.627 40.154 40.800 -0.032 0.000 1.115 103 D HN 0.313 nan 8.370 nan 0.000 0.408 104 N N -0.160 118.514 118.700 -0.044 0.000 2.627 104 N HA -0.017 4.723 4.740 -0.000 0.000 0.196 104 N C 1.511 177.001 175.510 -0.034 0.000 1.268 104 N CA 0.339 53.364 53.050 -0.042 0.000 0.904 104 N CB 0.060 38.512 38.487 -0.058 0.000 1.016 104 N HN 0.485 nan 8.380 nan 0.000 0.448 105 L N -0.546 120.658 121.223 -0.031 0.000 2.044 105 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 105 L C 2.495 179.352 176.870 -0.021 0.000 1.075 105 L CA 1.290 56.113 54.840 -0.028 0.000 0.747 105 L CB -0.867 41.173 42.059 -0.033 0.000 0.903 105 L HN 0.156 nan 8.230 nan 0.000 0.435 106 G N 0.115 108.902 108.800 -0.021 0.000 2.421 106 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 106 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 106 G C 1.595 176.505 174.900 0.017 0.000 1.171 106 G CA 1.012 46.104 45.100 -0.014 0.000 0.775 106 G HN 0.186 nan 8.290 nan 0.000 0.543 107 V N 1.859 121.789 119.914 0.027 0.000 2.324 107 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 107 V C 3.330 179.484 176.094 0.101 0.000 1.060 107 V CA 2.079 64.424 62.300 0.074 0.000 1.042 107 V CB -1.237 30.611 31.823 0.042 0.000 0.650 107 V HN 0.486 nan 8.190 nan 0.000 0.450 108 A N 0.075 122.908 122.820 0.022 0.000 1.883 108 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 108 A C 2.436 180.065 177.584 0.076 0.000 1.186 108 A CA 2.330 54.376 52.037 0.016 0.000 0.624 108 A CB -0.863 18.130 19.000 -0.012 0.000 0.822 108 A HN 0.344 nan 8.150 nan 0.000 0.444 109 V N 0.175 120.121 119.914 0.053 0.000 2.252 109 V HA -0.399 3.720 4.120 -0.000 0.000 0.249 109 V C 2.688 178.832 176.094 0.084 0.000 1.056 109 V CA 2.465 64.796 62.300 0.051 0.000 1.022 109 V CB -1.127 30.705 31.823 0.016 0.000 0.641 109 V HN 0.682 nan 8.190 nan 0.000 0.445 110 Q N -0.813 119.048 119.800 0.102 0.000 2.062 110 Q HA -0.306 4.034 4.340 -0.000 0.000 0.209 110 Q C 2.209 178.260 176.000 0.086 0.000 0.996 110 Q CA 2.445 58.306 55.803 0.097 0.000 0.859 110 Q CB -0.420 28.385 28.738 0.112 0.000 0.920 110 Q HN 0.726 nan 8.270 nan 0.000 0.415 111 H N 0.127 119.213 119.070 0.026 0.000 2.319 111 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 111 H C 2.050 177.393 175.328 0.025 0.000 1.092 111 H CA 1.647 57.710 56.048 0.024 0.000 1.302 111 H CB -0.430 29.346 29.762 0.022 0.000 1.373 111 H HN 0.386 nan 8.280 nan 0.000 0.497 112 A N 0.204 123.115 122.820 0.151 0.000 1.883 112 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 112 A C 2.629 180.254 177.584 0.069 0.000 1.186 112 A CA 2.011 54.103 52.037 0.092 0.000 0.624 112 A CB -0.932 18.112 19.000 0.073 0.000 0.822 112 A HN 0.262 nan 8.150 nan 0.000 0.444 113 V N -0.114 119.841 119.914 0.069 0.000 2.427 113 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 113 V C 2.517 178.636 176.094 0.042 0.000 1.051 113 V CA 1.758 64.098 62.300 0.067 0.000 1.048 113 V CB -0.758 31.118 31.823 0.089 0.000 0.666 113 V HN 0.554 nan 8.190 nan 0.000 0.456 114 L N -0.519 120.712 121.223 0.013 0.000 2.083 114 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 114 L C 2.596 179.459 176.870 -0.013 0.000 1.083 114 L CA 1.682 56.506 54.840 -0.027 0.000 0.752 114 L CB -0.448 41.552 42.059 -0.097 0.000 0.899 114 L HN 0.282 nan 8.230 nan 0.000 0.433 115 K N -0.195 120.212 120.400 0.011 0.000 2.147 115 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 115 K C 2.034 178.650 176.600 0.026 0.000 1.049 115 K CA 1.231 57.532 56.287 0.022 0.000 0.936 115 K CB -0.059 32.466 32.500 0.042 0.000 0.722 115 K HN 0.284 nan 8.250 nan 0.000 0.446 116 I N 0.559 121.149 120.570 0.033 0.000 2.286 116 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 116 I C 1.863 177.996 176.117 0.028 0.000 1.104 116 I CA 1.100 62.423 61.300 0.039 0.000 1.397 116 I CB 0.101 38.131 38.000 0.050 0.000 1.072 116 I HN 0.140 nan 8.210 nan 0.000 0.417 117 I N 1.170 121.748 120.570 0.013 0.000 2.127 117 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 117 I C 2.231 178.335 176.117 -0.022 0.000 1.075 117 I CA 1.956 63.246 61.300 -0.015 0.000 1.334 117 I CB -0.581 37.394 38.000 -0.042 0.000 1.040 117 I HN 0.355 nan 8.210 nan 0.000 0.405 118 D N 1.123 121.512 120.400 -0.018 0.000 2.154 118 D HA -0.286 4.354 4.640 -0.000 0.000 0.190 118 D C 2.014 178.322 176.300 0.013 0.000 1.003 118 D CA 1.964 55.959 54.000 -0.009 0.000 0.849 118 D CB -0.078 40.720 40.800 -0.004 0.000 0.942 118 D HN 0.340 nan 8.370 nan 0.000 0.446 119 E N -0.327 119.887 120.200 0.023 0.000 2.070 119 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 119 E C 2.414 179.039 176.600 0.041 0.000 1.004 119 E CA 0.610 57.031 56.400 0.035 0.000 0.805 119 E CB -0.257 29.471 29.700 0.047 0.000 0.744 119 E HN 0.377 nan 8.360 nan 0.000 0.451 120 L N 1.093 122.339 121.223 0.038 0.000 1.990 120 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 120 L C 2.344 179.244 176.870 0.050 0.000 1.072 120 L CA 1.604 56.470 54.840 0.042 0.000 0.755 120 L CB -0.296 41.773 42.059 0.018 0.000 0.889 120 L HN 0.220 nan 8.230 nan 0.000 0.432 121 E N -0.153 120.076 120.200 0.048 0.000 2.118 121 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 121 E C 2.152 178.831 176.600 0.132 0.000 0.992 121 E CA 1.444 57.925 56.400 0.135 0.000 0.804 121 E CB -0.150 29.619 29.700 0.114 0.000 0.741 121 E HN 0.571 nan 8.360 nan 0.000 0.458 122 I N 1.333 121.947 120.570 0.074 0.000 2.286 122 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 122 I C 2.268 178.401 176.117 0.027 0.000 1.115 122 I CA 0.934 62.261 61.300 0.045 0.000 1.392 122 I CB -0.271 37.746 38.000 0.028 0.000 1.065 122 I HN 0.006 nan 8.210 nan 0.000 0.418 123 K N 0.528 120.943 120.400 0.025 0.000 2.097 123 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 123 K C 1.980 178.594 176.600 0.024 0.000 1.049 123 K CA 1.995 58.285 56.287 0.004 0.000 0.933 123 K CB -0.884 31.621 32.500 0.008 0.000 0.717 123 K HN 0.462 nan 8.250 nan 0.000 0.442 124 T N -1.185 113.391 114.554 0.037 0.000 3.215 124 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 124 T C 1.534 176.234 174.700 0.000 0.000 1.149 124 T CA 0.337 62.448 62.100 0.019 0.000 1.042 124 T CB -0.143 68.746 68.868 0.034 0.000 0.966 124 T HN 0.072 nan 8.240 nan 0.000 0.534 125 L N -0.665 120.560 121.223 0.002 0.000 2.858 125 L HA 0.451 4.791 4.340 -0.000 0.000 0.251 125 L C 2.407 179.278 176.870 0.002 0.000 1.149 125 L CA 0.166 54.992 54.840 -0.022 0.000 0.955 125 L CB 0.227 42.253 42.059 -0.055 0.000 1.289 125 L HN 0.398 nan 8.230 nan 0.000 0.542 126 G N -1.042 107.769 108.800 0.017 0.000 2.838 126 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.210 126 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.210 126 G C 1.164 176.089 174.900 0.041 0.000 1.153 126 G CA 0.484 45.593 45.100 0.015 0.000 0.778 126 G HN 0.260 nan 8.290 nan 0.000 0.539 127 S N -0.911 114.844 115.700 0.092 0.000 2.728 127 S HA 0.167 4.637 4.470 -0.000 0.000 0.257 127 S C 1.780 176.554 174.600 0.290 0.000 1.060 127 S CA 0.199 58.505 58.200 0.177 0.000 1.126 127 S CB 0.891 64.237 63.200 0.243 0.000 1.099 127 S HN 0.340 nan 8.310 nan 0.000 0.617 128 G N 1.084 109.985 108.800 0.169 0.000 3.234 128 G HA2 0.129 4.089 3.960 -0.000 0.000 0.221 128 G HA3 0.129 4.089 3.960 -0.000 0.000 0.221 128 G C 0.603 175.559 174.900 0.093 0.000 1.229 128 G CA 0.223 45.396 45.100 0.122 0.000 0.909 128 G HN 0.232 nan 8.290 nan 0.000 0.510 129 E N -0.550 119.716 120.200 0.110 0.000 2.679 129 E HA 0.058 4.408 4.350 -0.000 0.000 0.221 129 E C 1.456 178.108 176.600 0.087 0.000 0.928 129 E CA -0.108 56.334 56.400 0.070 0.000 1.296 129 E CB 0.294 30.017 29.700 0.037 0.000 1.235 129 E HN 0.322 nan 8.360 nan 0.000 0.622 130 K N 0.771 121.249 120.400 0.130 0.000 2.589 130 K HA -0.009 4.311 4.320 -0.000 0.000 0.195 130 K C 1.807 178.470 176.600 0.104 0.000 1.040 130 K CA 0.592 56.975 56.287 0.160 0.000 0.950 130 K CB 0.110 32.724 32.500 0.191 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.141 115.594 115.700 0.059 0.000 2.371 131 S HA -0.005 4.465 4.470 -0.000 0.000 0.219 131 S C 1.948 176.525 174.600 -0.039 0.000 1.040 131 S CA 0.777 58.977 58.200 -0.001 0.000 0.958 131 S CB -0.022 63.191 63.200 0.021 0.000 0.860 131 S HN 0.467 nan 8.310 nan 0.000 0.487 132 G N 0.107 108.899 108.800 -0.013 0.000 2.708 132 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.210 132 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.210 132 G C 1.229 176.111 174.900 -0.031 0.000 1.141 132 G CA 1.011 46.095 45.100 -0.026 0.000 0.788 132 G HN 0.552 nan 8.290 nan 0.000 0.531 133 S N -1.240 114.448 115.700 -0.020 0.000 2.593 133 S HA 0.240 4.710 4.470 -0.000 0.000 0.235 133 S C 2.254 176.786 174.600 -0.113 0.000 1.059 133 S CA 1.049 59.253 58.200 0.006 0.000 0.953 133 S CB -0.075 63.190 63.200 0.108 0.000 0.897 133 S HN 0.305 nan 8.310 nan 0.000 0.507 134 G N 0.802 109.448 108.800 -0.257 0.000 2.408 134 G HA2 0.094 4.054 3.960 -0.000 0.000 0.217 134 G HA3 0.094 4.054 3.960 -0.000 0.000 0.217 134 G C 1.141 175.658 174.900 -0.639 0.000 1.150 134 G CA 0.835 45.463 45.100 -0.787 0.000 0.776 134 G HN 0.589 nan 8.290 nan 0.000 0.542 135 G N -0.262 108.346 108.800 -0.321 0.000 3.337 135 G HA2 0.424 4.384 3.960 -0.000 0.000 0.246 135 G HA3 0.424 4.384 3.960 -0.000 0.000 0.246 135 G C 1.289 176.086 174.900 -0.172 0.000 1.131 135 G CA 0.988 45.950 45.100 -0.230 0.000 0.773 135 G HN 0.511 nan 8.290 nan 0.000 0.544 136 A N 1.569 124.296 122.820 -0.155 0.000 2.081 136 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 136 A C 0.534 178.074 177.584 -0.073 0.000 1.158 136 A CA 0.980 52.961 52.037 -0.092 0.000 0.724 136 A CB -0.027 18.945 19.000 -0.047 0.000 0.826 136 A HN 0.325 nan 8.150 nan 0.000 0.463 137 P HA 0.060 nan 4.420 nan 0.000 0.252 137 P C 0.842 178.111 177.300 -0.051 0.000 1.211 137 P CA 0.985 64.071 63.100 -0.024 0.000 0.824 137 P CB 0.370 32.102 31.700 0.054 0.000 1.077 138 T N 0.658 115.153 114.554 -0.099 0.000 2.985 138 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 138 T C -0.655 173.979 174.700 -0.110 0.000 1.076 138 T CA 0.953 62.997 62.100 -0.094 0.000 1.135 138 T CB -1.753 67.043 68.868 -0.120 0.000 0.890 138 T HN 0.288 nan 8.240 nan 0.000 0.480 139 P HA 0.122 nan 4.420 nan 0.000 0.225 139 P C 1.307 178.427 177.300 -0.300 0.000 1.156 139 P CA 0.751 63.683 63.100 -0.281 0.000 0.787 139 P CB -0.142 31.387 31.700 -0.286 0.000 0.802 140 I N -0.669 119.817 120.570 -0.141 0.000 2.585 140 I HA 0.029 4.199 4.170 -0.000 0.000 0.254 140 I C 2.658 178.784 176.117 0.015 0.000 1.129 140 I CA 1.241 62.512 61.300 -0.048 0.000 1.455 140 I CB -1.031 36.954 38.000 -0.025 0.000 1.111 140 I HN -0.065 nan 8.210 nan 0.000 0.433 141 G N 0.899 109.696 108.800 -0.005 0.000 2.408 141 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.215 141 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.215 141 G C 1.708 176.632 174.900 0.039 0.000 1.156 141 G CA 0.251 45.361 45.100 0.017 0.000 0.793 141 G HN 0.186 nan 8.290 nan 0.000 0.535 142 M N -0.647 118.973 119.600 0.034 0.000 2.419 142 M HA 0.229 4.709 4.480 -0.000 0.000 0.264 142 M C 0.906 177.339 176.300 0.221 0.000 1.082 142 M CA 0.263 55.610 55.300 0.079 0.000 1.119 142 M CB 0.044 32.668 32.600 0.040 0.000 1.398 142 M HN 0.182 nan 8.290 nan 0.000 0.453 143 Y N 0.030 120.323 120.300 -0.013 0.000 2.314 143 Y HA 0.328 4.878 4.550 -0.000 0.000 0.359 143 Y C 1.336 177.231 175.900 -0.008 0.000 1.360 143 Y CA -0.574 57.520 58.100 -0.010 0.000 1.697 143 Y CB 0.563 39.018 38.460 -0.009 0.000 1.630 143 Y HN 0.181 nan 8.280 nan 0.000 0.583 144 A N 0.461 123.347 122.820 0.110 0.000 2.832 144 A HA -0.252 4.068 4.320 -0.000 0.000 0.280 144 A C 1.184 178.782 177.584 0.023 0.000 1.464 144 A CA 1.005 53.067 52.037 0.042 0.000 0.804 144 A CB -2.591 16.446 19.000 0.061 0.000 1.020 144 A HN 0.818 nan 8.150 nan 0.000 0.563 145 L N -2.802 118.421 121.223 -0.001 0.000 2.349 145 L HA 0.082 4.422 4.340 -0.000 0.000 0.220 145 L C 1.171 178.031 176.870 -0.017 0.000 1.130 145 L CA 1.842 56.680 54.840 -0.004 0.000 0.791 145 L CB -0.150 41.889 42.059 -0.034 0.000 0.918 145 L HN 0.450 nan 8.230 nan 0.000 0.444 146 R N 1.532 122.015 120.500 -0.028 0.000 2.287 146 R HA 0.150 4.490 4.340 -0.000 0.000 0.327 146 R C 0.343 176.636 176.300 -0.012 0.000 1.109 146 R CA -0.424 55.662 56.100 -0.024 0.000 1.013 146 R CB 0.411 30.689 30.300 -0.036 0.000 1.126 146 R HN 0.376 nan 8.270 nan 0.000 0.503 177 P HA -0.040 nan 4.420 nan 0.000 0.234 177 P C 1.428 178.726 177.300 -0.002 0.000 1.167 177 P CA 1.127 64.227 63.100 -0.000 0.000 0.763 177 P CB -0.103 31.597 31.700 0.000 0.000 0.835 178 S N -0.785 114.914 115.700 -0.002 0.000 2.461 178 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 178 S C 1.954 176.552 174.600 -0.002 0.000 1.005 178 S CA 0.055 58.253 58.200 -0.004 0.000 0.942 178 S CB -1.404 61.794 63.200 -0.003 0.000 0.776 178 S HN 0.090 nan 8.310 nan 0.000 0.514 179 L N 0.482 121.706 121.223 0.001 0.000 2.093 179 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 179 L C 2.393 179.265 176.870 0.003 0.000 1.085 179 L CA 1.093 55.936 54.840 0.005 0.000 0.755 179 L CB -0.304 41.761 42.059 0.009 0.000 0.904 179 L HN 0.423 nan 8.230 nan 0.000 0.435 180 L N -0.385 120.838 121.223 0.000 0.000 2.046 180 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 180 L C 2.139 179.003 176.870 -0.010 0.000 1.077 180 L CA 1.799 56.638 54.840 -0.003 0.000 0.747 180 L CB -0.337 41.720 42.059 -0.004 0.000 0.896 180 L HN 0.193 nan 8.230 nan 0.000 0.432 181 L N -0.592 120.622 121.223 -0.014 0.000 2.291 181 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 181 L C 2.468 179.327 176.870 -0.018 0.000 1.120 181 L CA 1.176 56.002 54.840 -0.024 0.000 0.799 181 L CB -0.613 41.429 42.059 -0.027 0.000 0.925 181 L HN 0.428 nan 8.230 nan 0.000 0.446 182 E N 0.607 120.802 120.200 -0.007 0.000 2.274 182 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 182 E C 2.289 178.893 176.600 0.007 0.000 0.996 182 E CA 0.471 56.872 56.400 0.001 0.000 0.840 182 E CB 0.173 29.878 29.700 0.007 0.000 0.772 182 E HN 0.485 nan 8.360 nan 0.000 0.491 183 L N 0.205 121.429 121.223 0.002 0.000 2.209 183 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 183 L C 2.714 179.582 176.870 -0.003 0.000 1.094 183 L CA 0.535 55.376 54.840 0.002 0.000 0.790 183 L CB -0.135 41.923 42.059 -0.001 0.000 0.932 183 L HN 0.093 nan 8.230 nan 0.000 0.447 184 R N -0.673 119.818 120.500 -0.015 0.000 2.096 184 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 184 R C 2.217 178.506 176.300 -0.018 0.000 1.127 184 R CA 1.269 57.352 56.100 -0.028 0.000 0.968 184 R CB 0.077 30.343 30.300 -0.056 0.000 0.861 184 R HN 0.354 nan 8.270 nan 0.000 0.440 185 Q N 0.281 120.076 119.800 -0.009 0.000 2.062 185 Q HA -0.054 4.286 4.340 -0.000 0.000 0.196 185 Q C 2.053 178.079 176.000 0.044 0.000 0.967 185 Q CA 0.787 56.592 55.803 0.003 0.000 0.832 185 Q CB -0.019 28.716 28.738 -0.005 0.000 0.899 185 Q HN 0.344 nan 8.270 nan 0.000 0.442 186 I N 1.930 122.541 120.570 0.067 0.000 2.800 186 I HA -0.223 3.947 4.170 -0.000 0.000 0.266 186 I C 1.366 177.594 176.117 0.185 0.000 1.249 186 I CA 1.224 62.617 61.300 0.155 0.000 1.458 186 I CB -0.825 37.244 38.000 0.115 0.000 1.093 186 I HN 0.146 nan 8.210 nan 0.000 0.466 187 D N 0.589 121.039 120.400 0.084 0.000 2.202 187 D HA 0.058 4.698 4.640 -0.000 0.000 0.214 187 D C 2.237 178.585 176.300 0.080 0.000 0.967 187 D CA 1.261 55.296 54.000 0.058 0.000 0.871 187 D CB 0.200 41.007 40.800 0.012 0.000 1.020 187 D HN 0.246 nan 8.370 nan 0.000 0.474 188 A N 1.101 123.949 122.820 0.047 0.000 1.968 188 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 188 A C 1.811 179.408 177.584 0.022 0.000 1.169 188 A CA 1.383 53.434 52.037 0.024 0.000 0.638 188 A CB -0.265 18.731 19.000 -0.005 0.000 0.812 188 A HN -0.007 nan 8.150 nan 0.000 0.446 189 D N -0.715 119.703 120.400 0.031 0.000 2.097 189 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 189 D C 1.378 177.634 176.300 -0.074 0.000 0.989 189 D CA 1.153 55.131 54.000 -0.036 0.000 0.827 189 D CB -0.379 40.389 40.800 -0.052 0.000 0.966 189 D HN 0.461 nan 8.370 nan 0.000 0.456 190 F N -0.182 119.734 119.950 -0.057 0.000 2.546 190 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 190 F C 2.109 177.858 175.800 -0.085 0.000 1.120 190 F CA 0.461 58.417 58.000 -0.073 0.000 1.456 190 F CB 0.091 39.051 39.000 -0.066 0.000 1.088 190 F HN -0.057 nan 8.300 nan 0.000 0.572 191 M N -1.379 118.270 119.600 0.082 0.000 2.476 191 M HA 0.043 4.523 4.480 -0.000 0.000 0.262 191 M C 1.993 178.281 176.300 -0.019 0.000 1.111 191 M CA 0.723 56.041 55.300 0.030 0.000 1.127 191 M CB -0.847 31.774 32.600 0.036 0.000 1.376 191 M HN 0.202 nan 8.290 nan 0.000 0.465 192 L N 0.879 122.072 121.223 -0.049 0.000 2.068 192 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 192 L C 2.140 178.952 176.870 -0.096 0.000 1.076 192 L CA 1.688 56.479 54.840 -0.082 0.000 0.753 192 L CB -0.486 41.521 42.059 -0.087 0.000 0.910 192 L HN 0.039 nan 8.230 nan 0.000 0.439 193 K N -0.398 119.923 120.400 -0.132 0.000 2.160 193 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 193 K C 2.035 178.542 176.600 -0.155 0.000 1.047 193 K CA 1.572 57.761 56.287 -0.162 0.000 0.930 193 K CB -0.909 31.438 32.500 -0.256 0.000 0.720 193 K HN 0.328 nan 8.250 nan 0.000 0.450 194 V N 1.414 121.229 119.914 -0.165 0.000 2.283 194 V HA -0.206 3.914 4.120 -0.000 0.000 0.243 194 V C 2.581 178.666 176.094 -0.015 0.000 1.039 194 V CA 1.910 64.082 62.300 -0.212 0.000 1.016 194 V CB -0.529 31.196 31.823 -0.164 0.000 0.650 194 V HN 0.413 nan 8.190 nan 0.000 0.449 195 E N 0.490 120.704 120.200 0.023 0.000 2.070 195 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 195 E C 2.188 178.834 176.600 0.077 0.000 1.004 195 E CA 1.891 58.348 56.400 0.094 0.000 0.805 195 E CB -0.229 29.408 29.700 -0.106 0.000 0.744 195 E HN 0.565 nan 8.360 nan 0.000 0.451 196 L N 0.347 121.580 121.223 0.016 0.000 2.027 196 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 196 L C 2.826 179.752 176.870 0.094 0.000 1.074 196 L CA 1.030 55.892 54.840 0.037 0.000 0.745 196 L CB -0.657 41.399 42.059 -0.005 0.000 0.898 196 L HN 0.269 nan 8.230 nan 0.000 0.433 197 A N -0.322 122.552 122.820 0.089 0.000 1.940 197 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 197 A C 2.359 180.087 177.584 0.239 0.000 1.176 197 A CA 2.402 54.537 52.037 0.163 0.000 0.631 197 A CB -0.913 18.212 19.000 0.209 0.000 0.814 197 A HN 0.397 nan 8.150 nan 0.000 0.446 198 T N -0.154 114.548 114.554 0.246 0.000 2.708 198 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 198 T C 2.060 176.862 174.700 0.170 0.000 1.037 198 T CA 1.997 64.235 62.100 0.229 0.000 1.146 198 T CB -0.592 68.410 68.868 0.224 0.000 0.865 198 T HN 0.601 nan 8.240 nan 0.000 0.435 199 T N 1.223 115.871 114.554 0.157 0.000 2.652 199 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 199 T C 1.816 176.583 174.700 0.111 0.000 1.039 199 T CA 1.433 63.606 62.100 0.121 0.000 1.153 199 T CB -0.551 68.378 68.868 0.103 0.000 0.863 199 T HN 0.447 nan 8.240 nan 0.000 0.428 200 H N 0.936 120.043 119.070 0.061 0.000 2.321 200 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 200 H C 2.410 177.769 175.328 0.052 0.000 1.087 200 H CA 1.463 57.541 56.048 0.051 0.000 1.319 200 H CB -0.627 29.164 29.762 0.047 0.000 1.379 200 H HN 0.205 nan 8.280 nan 0.000 0.501 201 L N 1.342 122.728 121.223 0.273 0.000 2.021 201 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 201 L C 2.951 179.880 176.870 0.097 0.000 1.074 201 L CA 2.487 57.440 54.840 0.190 0.000 0.760 201 L CB -1.094 41.051 42.059 0.144 0.000 0.889 201 L HN 0.464 nan 8.230 nan 0.000 0.433 202 S N -2.385 113.358 115.700 0.071 0.000 2.365 202 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 202 S C 1.924 176.531 174.600 0.011 0.000 1.039 202 S CA 1.974 60.197 58.200 0.039 0.000 1.033 202 S CB -1.447 61.775 63.200 0.037 0.000 0.887 202 S HN 0.578 nan 8.310 nan 0.000 0.447 203 T N 2.813 117.350 114.554 -0.028 0.000 2.607 203 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 203 T C 1.960 176.632 174.700 -0.047 0.000 1.049 203 T CA 1.782 63.837 62.100 -0.075 0.000 1.162 203 T CB -0.474 68.276 68.868 -0.198 0.000 0.863 203 T HN 0.227 nan 8.240 nan 0.000 0.424 204 M N 0.802 120.384 119.600 -0.031 0.000 2.089 204 M HA -0.127 4.353 4.480 -0.000 0.000 0.257 204 M C 2.461 178.783 176.300 0.037 0.000 1.071 204 M CA 1.400 56.723 55.300 0.038 0.000 1.096 204 M CB -1.402 31.276 32.600 0.130 0.000 1.330 204 M HN 0.152 nan 8.290 nan 0.000 0.403 205 V N 0.063 119.999 119.914 0.036 0.000 2.233 205 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 205 V C 2.390 178.500 176.094 0.027 0.000 1.050 205 V CA 1.997 64.314 62.300 0.029 0.000 1.010 205 V CB -0.791 31.048 31.823 0.026 0.000 0.637 205 V HN 0.459 nan 8.190 nan 0.000 0.444 206 R N 0.321 120.834 120.500 0.022 0.000 2.133 206 R HA -0.218 4.122 4.340 -0.000 0.000 0.247 206 R C 2.404 178.724 176.300 0.033 0.000 1.151 206 R CA 1.618 57.732 56.100 0.024 0.000 0.971 206 R CB -0.758 29.551 30.300 0.014 0.000 0.866 206 R HN 0.573 nan 8.270 nan 0.000 0.447 207 A N 0.794 123.631 122.820 0.028 0.000 1.877 207 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 207 A C 2.411 180.031 177.584 0.059 0.000 1.186 207 A CA 1.649 53.709 52.037 0.038 0.000 0.620 207 A CB -0.618 18.400 19.000 0.029 0.000 0.822 207 A HN 0.131 nan 8.150 nan 0.000 0.443 208 V N 0.905 120.854 119.914 0.058 0.000 2.407 208 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 208 V C 2.439 178.594 176.094 0.102 0.000 1.055 208 V CA 1.671 64.016 62.300 0.074 0.000 1.049 208 V CB -0.834 31.017 31.823 0.047 0.000 0.662 208 V HN 0.504 nan 8.190 nan 0.000 0.455 209 I N 1.036 121.652 120.570 0.077 0.000 2.099 209 I HA -0.270 3.900 4.170 -0.000 0.000 0.239 209 I C 2.401 178.607 176.117 0.149 0.000 1.066 209 I CA 2.385 63.739 61.300 0.089 0.000 1.324 209 I CB -1.832 36.201 38.000 0.055 0.000 1.037 209 I HN 0.481 nan 8.210 nan 0.000 0.401 210 N N 1.432 120.201 118.700 0.115 0.000 2.011 210 N HA -0.239 4.501 4.740 -0.000 0.000 0.199 210 N C 1.897 177.499 175.510 0.154 0.000 1.047 210 N CA 2.626 55.747 53.050 0.119 0.000 0.863 210 N CB -0.323 38.213 38.487 0.082 0.000 1.056 210 N HN 0.327 nan 8.380 nan 0.000 0.427 211 A N -0.858 122.046 122.820 0.140 0.000 1.915 211 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 211 A C 2.303 180.010 177.584 0.206 0.000 1.198 211 A CA 2.021 54.145 52.037 0.145 0.000 0.647 211 A CB -1.539 17.535 19.000 0.125 0.000 0.825 211 A HN 0.707 nan 8.150 nan 0.000 0.456 212 Y N 0.244 120.618 120.300 0.124 0.000 2.092 212 Y HA -0.124 4.426 4.550 -0.000 0.000 0.282 212 Y C 2.051 178.111 175.900 0.266 0.000 1.126 212 Y CA 1.868 60.074 58.100 0.177 0.000 1.111 212 Y CB -0.420 38.122 38.460 0.137 0.000 0.987 212 Y HN 0.194 nan 8.280 nan 0.000 0.489 213 L N -0.351 121.134 121.223 0.438 0.000 2.211 213 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 213 L C 2.045 179.146 176.870 0.384 0.000 1.092 213 L CA 1.022 56.070 54.840 0.346 0.000 0.767 213 L CB -0.680 41.537 42.059 0.263 0.000 0.894 213 L HN 0.353 nan 8.230 nan 0.000 0.437 214 L N -0.989 120.386 121.223 0.254 0.000 2.071 214 L HA -0.053 4.287 4.340 -0.000 0.000 0.201 214 L C 2.281 179.190 176.870 0.065 0.000 1.076 214 L CA 1.504 56.440 54.840 0.159 0.000 0.755 214 L CB -1.069 41.046 42.059 0.092 0.000 0.915 214 L HN 0.228 nan 8.230 nan 0.000 0.445 215 N N -0.668 118.053 118.700 0.035 0.000 2.081 215 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 215 N C 1.603 176.972 175.510 -0.234 0.000 1.053 215 N CA 1.549 54.546 53.050 -0.088 0.000 0.846 215 N CB -0.484 37.986 38.487 -0.029 0.000 1.032 215 N HN 0.543 nan 8.380 nan 0.000 0.431 216 W N 3.043 124.142 121.300 -0.336 0.000 1.919 216 W HA -0.479 4.181 4.660 -0.000 0.000 0.338 216 W C 1.417 177.762 176.519 -0.290 0.000 1.786 216 W CA 2.410 59.472 57.345 -0.472 0.000 2.074 216 W CB -1.548 27.407 29.460 -0.842 0.000 0.927 216 W HN 0.208 nan 8.180 nan 0.000 0.461 217 K N 1.525 121.274 120.400 -1.085 0.000 2.173 217 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 217 K C 2.033 178.382 176.600 -0.418 0.000 1.046 217 K CA 2.383 58.097 56.287 -0.956 0.000 0.929 217 K CB -0.714 30.995 32.500 -1.317 0.000 0.720 217 K HN 0.427 nan 8.250 nan 0.000 0.453 218 K N 0.420 120.616 120.400 -0.339 0.000 2.155 218 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 218 K C 2.075 178.621 176.600 -0.090 0.000 1.052 218 K CA 0.824 57.003 56.287 -0.180 0.000 0.948 218 K CB -0.122 32.291 32.500 -0.144 0.000 0.728 218 K HN -0.013 nan 8.250 nan 0.000 0.448 219 L N 0.503 121.687 121.223 -0.064 0.000 2.083 219 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 219 L C 1.941 178.838 176.870 0.045 0.000 1.083 219 L CA 1.610 56.461 54.840 0.019 0.000 0.752 219 L CB -0.333 41.765 42.059 0.065 0.000 0.899 219 L HN 0.111 nan 8.230 nan 0.000 0.433 220 I N -2.543 118.051 120.570 0.041 0.000 2.585 220 I HA -0.026 4.144 4.170 -0.000 0.000 0.254 220 I C 1.178 177.307 176.117 0.020 0.000 1.129 220 I CA 0.624 61.963 61.300 0.065 0.000 1.455 220 I CB -0.195 37.873 38.000 0.113 0.000 1.111 220 I HN 0.091 nan 8.210 nan 0.000 0.433 221 Q N 2.381 122.162 119.800 -0.033 0.000 2.626 221 Q HA 0.265 4.605 4.340 -0.000 0.000 0.239 221 Q C -1.847 174.124 176.000 -0.049 0.000 1.101 221 Q CA -1.412 54.365 55.803 -0.043 0.000 0.918 221 Q CB 1.337 30.028 28.738 -0.078 0.000 1.151 221 Q HN 0.214 nan 8.270 nan 0.000 0.531 222 P HA 0.102 nan 4.420 nan 0.000 0.255 222 P C 0.492 177.782 177.300 -0.017 0.000 1.248 222 P CA 0.261 63.351 63.100 -0.017 0.000 0.807 222 P CB 0.605 32.311 31.700 0.011 0.000 1.150 223 R N -1.813 118.679 120.500 -0.014 0.000 2.517 223 R HA 0.164 4.504 4.340 -0.000 0.000 0.265 223 R C 0.725 177.020 176.300 -0.008 0.000 0.921 223 R CA 0.498 56.592 56.100 -0.010 0.000 1.054 223 R CB 0.247 30.548 30.300 0.002 0.000 1.340 223 R HN -0.033 nan 8.270 nan 0.000 0.551 224 T N 0.052 114.598 114.554 -0.013 0.000 13.608 224 T HA -0.329 4.021 4.350 -0.000 0.000 0.419 224 T C 1.091 175.805 174.700 0.024 0.000 1.441 224 T CA 2.525 64.621 62.100 -0.007 0.000 2.350 224 T CB -1.482 67.376 68.868 -0.017 0.000 2.789 224 T HN 0.565 nan 8.240 nan 0.000 0.511 225 G N 0.035 108.859 108.800 0.040 0.000 2.136 225 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 225 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 225 G C 0.675 175.697 174.900 0.204 0.000 0.989 225 G CA 1.418 46.585 45.100 0.113 0.000 0.682 225 G HN 1.803 nan 8.290 nan 0.000 0.522 226 T N -1.549 113.073 114.554 0.114 0.000 3.129 226 T HA 0.182 4.532 4.350 -0.000 0.000 0.251 226 T C 1.538 176.307 174.700 0.116 0.000 1.117 226 T CA 1.155 63.324 62.100 0.115 0.000 1.034 226 T CB -0.207 68.686 68.868 0.042 0.000 0.968 226 T HN 0.473 nan 8.240 nan 0.000 0.526 227 D N 0.254 120.687 120.400 0.056 0.000 2.407 227 D HA -0.111 4.529 4.640 -0.000 0.000 0.234 227 D C 0.808 177.049 176.300 -0.097 0.000 1.029 227 D CA 0.380 54.356 54.000 -0.041 0.000 0.937 227 D CB -0.805 39.936 40.800 -0.098 0.000 0.882 227 D HN 0.514 nan 8.370 nan 0.000 0.531 228 H N -0.295 118.766 119.070 -0.014 0.000 2.572 228 H HA 0.159 4.715 4.556 -0.000 0.000 0.278 228 H C 1.018 176.340 175.328 -0.011 0.000 1.050 228 H CA 0.261 56.302 56.048 -0.012 0.000 1.168 228 H CB 0.086 29.842 29.762 -0.011 0.000 1.316 228 H HN 0.141 nan 8.280 nan 0.000 0.610 229 M N -0.132 119.501 119.600 0.056 0.000 2.618 229 M HA 0.000 4.480 4.480 -0.000 0.000 0.240 229 M C 1.138 177.443 176.300 0.009 0.000 1.123 229 M CA 0.393 55.711 55.300 0.031 0.000 1.060 229 M CB 0.010 32.620 32.600 0.016 0.000 1.535 229 M HN 0.204 nan 8.290 nan 0.000 0.507 230 V N -2.137 117.774 119.914 -0.005 0.000 3.263 230 V HA 0.088 4.208 4.120 -0.000 0.000 0.248 230 V C 1.230 177.321 176.094 -0.006 0.000 1.145 230 V CA 0.389 62.678 62.300 -0.018 0.000 1.107 230 V CB 0.050 31.846 31.823 -0.044 0.000 0.797 230 V HN 0.230 nan 8.190 nan 0.000 0.467 231 S N 0.000 115.707 115.700 0.012 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.215 58.200 0.024 0.000 1.107 231 S CB 0.000 63.228 63.200 0.046 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517