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 3han_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLAPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SRAIF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 6 G C 0.000 174.980 174.900 0.133 0.000 0.946 6 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 7 R N 3.483 124.091 120.500 0.180 0.000 2.638 7 R HA 0.072 4.409 4.340 -0.005 0.000 0.268 7 R C -1.383 175.092 176.300 0.293 0.000 1.006 7 R CA -0.790 55.442 56.100 0.219 0.000 1.088 7 R CB 0.981 31.405 30.300 0.206 0.000 0.950 7 R HN 0.286 nan 8.270 nan 0.000 0.419 8 P HA -0.257 nan 4.420 nan 0.000 0.216 8 P C 1.011 178.304 177.300 -0.011 0.000 1.154 8 P CA 1.429 64.589 63.100 0.100 0.000 0.865 8 P CB -0.006 31.749 31.700 0.091 0.000 0.789 9 E N 0.511 120.782 120.200 0.119 0.000 2.463 9 E HA -0.187 4.160 4.350 -0.005 0.000 0.201 9 E C 1.956 178.567 176.600 0.018 0.000 1.045 9 E CA 0.746 57.238 56.400 0.154 0.000 0.872 9 E CB -1.443 28.433 29.700 0.294 0.000 0.797 9 E HN 0.567 nan 8.360 nan 0.000 0.538 10 W N 1.437 122.727 121.300 -0.016 0.000 2.325 10 W HA -0.204 4.459 4.660 0.005 0.000 0.299 10 W C 1.815 178.255 176.519 -0.132 0.000 1.215 10 W CA 0.820 58.139 57.345 -0.044 0.000 1.244 10 W CB -1.034 28.405 29.460 -0.035 0.000 1.140 10 W HN 0.080 nan 8.180 nan 0.000 0.523 11 I N 0.552 120.288 120.570 -1.389 0.000 2.248 11 I HA -0.295 3.872 4.170 -0.005 0.000 0.248 11 I C 2.167 177.807 176.117 -0.794 0.000 1.107 11 I CA 2.511 62.909 61.300 -1.503 0.000 1.373 11 I CB -0.366 36.627 38.000 -1.679 0.000 1.055 11 I HN -0.013 nan 8.210 nan 0.000 0.418 12 W N -0.720 120.462 121.300 -0.196 0.000 2.539 12 W HA -0.012 4.643 4.660 -0.009 0.000 0.281 12 W C 2.131 178.663 176.519 0.022 0.000 1.220 12 W CA -0.573 56.730 57.345 -0.069 0.000 1.332 12 W CB -0.309 29.134 29.460 -0.028 0.000 1.095 12 W HN 0.021 nan 8.180 nan 0.000 0.571 13 L N 0.705 122.074 121.223 0.244 0.000 2.131 13 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 13 L C 2.390 179.375 176.870 0.193 0.000 1.092 13 L CA 1.959 56.964 54.840 0.275 0.000 0.759 13 L CB -2.107 40.068 42.059 0.194 0.000 0.903 13 L HN 0.064 nan 8.230 nan 0.000 0.435 14 A N -0.917 121.989 122.820 0.143 0.000 1.930 14 A HA -0.117 4.200 4.320 -0.005 0.000 0.215 14 A C 2.270 179.894 177.584 0.065 0.000 1.176 14 A CA 1.024 53.147 52.037 0.144 0.000 0.632 14 A CB -0.525 18.632 19.000 0.261 0.000 0.819 14 A HN 0.323 nan 8.150 nan 0.000 0.445 15 L N -0.081 121.159 121.223 0.029 0.000 2.156 15 L HA 0.101 4.438 4.340 -0.005 0.000 0.208 15 L C 2.296 179.164 176.870 -0.002 0.000 1.095 15 L CA 1.976 56.838 54.840 0.036 0.000 0.770 15 L CB -0.755 41.352 42.059 0.079 0.000 0.914 15 L HN 0.282 nan 8.230 nan 0.000 0.439 16 G N -1.742 107.010 108.800 -0.080 0.000 2.404 16 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.215 16 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.215 16 G C 1.378 176.082 174.900 -0.327 0.000 1.174 16 G CA 1.040 45.900 45.100 -0.399 0.000 0.780 16 G HN 0.397 nan 8.290 nan 0.000 0.537 17 T N 2.095 116.553 114.554 -0.161 0.000 2.565 17 T HA -0.245 4.103 4.350 -0.005 0.000 0.265 17 T C 2.764 177.576 174.700 0.186 0.000 1.082 17 T CA 2.333 64.441 62.100 0.014 0.000 1.173 17 T CB -0.759 68.115 68.868 0.010 0.000 0.864 17 T HN 0.420 nan 8.240 nan 0.000 0.425 18 A N 1.334 124.224 122.820 0.117 0.000 1.859 18 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 18 A C 2.416 180.040 177.584 0.068 0.000 1.198 18 A CA 1.927 54.028 52.037 0.107 0.000 0.629 18 A CB -1.124 17.913 19.000 0.062 0.000 0.830 18 A HN 0.512 nan 8.150 nan 0.000 0.446 19 L N -1.394 119.843 121.223 0.022 0.000 2.083 19 L HA -0.220 4.117 4.340 -0.005 0.000 0.209 19 L C 2.838 179.702 176.870 -0.010 0.000 1.083 19 L CA 1.133 55.969 54.840 -0.006 0.000 0.752 19 L CB -0.527 41.523 42.059 -0.015 0.000 0.899 19 L HN 0.330 nan 8.230 nan 0.000 0.433 20 M N -0.189 119.426 119.600 0.024 0.000 2.099 20 M HA -0.058 4.419 4.480 -0.005 0.000 0.262 20 M C 2.441 178.753 176.300 0.020 0.000 1.067 20 M CA 1.778 57.118 55.300 0.067 0.000 1.124 20 M CB -1.902 30.804 32.600 0.177 0.000 1.353 20 M HN 0.293 nan 8.290 nan 0.000 0.410 21 G N 0.846 109.689 108.800 0.072 0.000 2.586 21 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.218 21 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.218 21 G C 1.653 176.445 174.900 -0.181 0.000 1.216 21 G CA 1.132 46.091 45.100 -0.234 0.000 0.786 21 G HN 0.435 nan 8.290 nan 0.000 0.583 22 L N 0.871 122.041 121.223 -0.088 0.000 2.013 22 L HA -0.073 4.264 4.340 -0.005 0.000 0.212 22 L C 3.233 180.017 176.870 -0.143 0.000 1.073 22 L CA 1.282 56.071 54.840 -0.085 0.000 0.753 22 L CB -1.024 41.000 42.059 -0.058 0.000 0.890 22 L HN 0.366 nan 8.230 nan 0.000 0.432 23 G N -0.447 108.224 108.800 -0.214 0.000 2.480 23 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.216 23 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.216 23 G C 1.516 176.063 174.900 -0.588 0.000 1.200 23 G CA 1.406 46.218 45.100 -0.479 0.000 0.782 23 G HN 0.311 nan 8.290 nan 0.000 0.554 24 T N 1.860 116.244 114.554 -0.283 0.000 2.592 24 T HA -0.193 4.154 4.350 -0.005 0.000 0.267 24 T C 2.381 177.020 174.700 -0.101 0.000 1.060 24 T CA 1.599 63.616 62.100 -0.139 0.000 1.167 24 T CB -0.416 68.353 68.868 -0.165 0.000 0.863 24 T HN 0.195 nan 8.240 nan 0.000 0.431 25 L N -0.667 120.483 121.223 -0.122 0.000 2.141 25 L HA -0.046 4.291 4.340 -0.005 0.000 0.209 25 L C 2.438 179.316 176.870 0.013 0.000 1.094 25 L CA 1.414 56.223 54.840 -0.052 0.000 0.763 25 L CB -0.765 41.263 42.059 -0.052 0.000 0.908 25 L HN 0.267 nan 8.230 nan 0.000 0.437 26 Y N 1.027 121.266 120.300 -0.101 0.000 2.133 26 Y HA -0.229 4.319 4.550 -0.003 0.000 0.287 26 Y C 2.459 178.489 175.900 0.217 0.000 1.134 26 Y CA 1.241 59.337 58.100 -0.007 0.000 1.133 26 Y CB -0.435 37.983 38.460 -0.071 0.000 0.987 26 Y HN -0.073 nan 8.280 nan 0.000 0.502 27 F N 0.116 119.992 119.950 -0.123 0.000 2.095 27 F HA -0.269 4.255 4.527 -0.006 0.000 0.298 27 F C 2.604 178.405 175.800 0.003 0.000 1.104 27 F CA 0.888 58.870 58.000 -0.031 0.000 1.232 27 F CB -1.572 37.493 39.000 0.109 0.000 0.987 27 F HN 0.164 nan 8.300 nan 0.000 0.475 28 L N 0.038 121.362 121.223 0.169 0.000 1.971 28 L HA -0.252 4.086 4.340 -0.005 0.000 0.215 28 L C 2.447 179.302 176.870 -0.024 0.000 1.072 28 L CA 1.776 56.653 54.840 0.062 0.000 0.758 28 L CB -0.757 41.318 42.059 0.026 0.000 0.889 28 L HN 0.017 nan 8.230 nan 0.000 0.433 29 V N 0.165 120.053 119.914 -0.044 0.000 2.219 29 V HA -0.367 3.751 4.120 -0.005 0.000 0.248 29 V C 2.655 178.662 176.094 -0.144 0.000 1.053 29 V CA 2.125 64.382 62.300 -0.072 0.000 1.009 29 V CB -0.713 31.090 31.823 -0.034 0.000 0.636 29 V HN 0.452 nan 8.190 nan 0.000 0.445 30 K N -0.119 120.155 120.400 -0.209 0.000 2.089 30 K HA -0.222 4.095 4.320 -0.005 0.000 0.210 30 K C 2.090 178.374 176.600 -0.525 0.000 1.048 30 K CA 1.879 58.009 56.287 -0.262 0.000 0.926 30 K CB -0.673 31.688 32.500 -0.232 0.000 0.714 30 K HN 0.602 nan 8.250 nan 0.000 0.448 31 G N 0.358 108.771 108.800 -0.646 0.000 2.426 31 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.214 31 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.214 31 G C 1.460 176.097 174.900 -0.437 0.000 1.156 31 G CA 0.109 44.623 45.100 -0.976 0.000 0.802 31 G HN 0.141 nan 8.290 nan 0.000 0.534 32 M N 1.133 120.589 119.600 -0.240 0.000 2.267 32 M HA -0.040 4.437 4.480 -0.005 0.000 0.263 32 M C 2.535 178.757 176.300 -0.130 0.000 1.063 32 M CA 1.426 56.641 55.300 -0.141 0.000 1.090 32 M CB -0.483 32.067 32.600 -0.083 0.000 1.392 32 M HN 0.305 nan 8.290 nan 0.000 0.422 33 G N -0.139 108.566 108.800 -0.158 0.000 2.939 33 G HA2 0.238 4.195 3.960 -0.005 0.000 0.210 33 G HA3 0.238 4.195 3.960 -0.005 0.000 0.210 33 G C 0.540 175.387 174.900 -0.088 0.000 1.160 33 G CA -0.149 44.891 45.100 -0.100 0.000 0.770 33 G HN 0.236 nan 8.290 nan 0.000 0.543 34 V N 1.379 121.204 119.914 -0.148 0.000 2.686 34 V HA 0.343 4.460 4.120 -0.005 0.000 0.295 34 V C 1.158 177.231 176.094 -0.034 0.000 1.057 34 V CA 0.427 62.687 62.300 -0.066 0.000 1.012 34 V CB 1.667 33.409 31.823 -0.136 0.000 1.006 34 V HN 0.311 nan 8.190 nan 0.000 0.477 35 S N 0.555 116.272 115.700 0.028 0.000 2.520 35 S HA 0.082 4.549 4.470 -0.005 0.000 0.219 35 S C 0.457 175.078 174.600 0.035 0.000 1.028 35 S CA -0.186 58.026 58.200 0.020 0.000 0.921 35 S CB -0.214 63.002 63.200 0.025 0.000 0.844 35 S HN 0.808 nan 8.310 nan 0.000 0.495 36 D N 4.242 124.685 120.400 0.072 0.000 2.502 36 D HA 0.132 4.769 4.640 -0.005 0.000 0.249 36 D C -1.418 174.895 176.300 0.021 0.000 1.188 36 D CA -1.077 52.969 54.000 0.078 0.000 0.890 36 D CB 0.937 41.826 40.800 0.148 0.000 1.140 36 D HN 0.054 nan 8.370 nan 0.000 0.505 37 P HA -0.122 nan 4.420 nan 0.000 0.215 37 P C 0.617 177.907 177.300 -0.018 0.000 1.153 37 P CA 0.869 63.968 63.100 -0.001 0.000 0.853 37 P CB 0.224 31.924 31.700 0.000 0.000 0.788 38 D N -0.336 120.058 120.400 -0.010 0.000 2.097 38 D HA -0.120 4.517 4.640 -0.005 0.000 0.195 38 D C 2.112 178.424 176.300 0.021 0.000 0.989 38 D CA 1.678 55.668 54.000 -0.018 0.000 0.827 38 D CB -1.058 39.770 40.800 0.046 0.000 0.966 38 D HN 0.049 nan 8.370 nan 0.000 0.456 39 A N 1.044 123.831 122.820 -0.054 0.000 1.940 39 A HA -0.232 4.085 4.320 -0.005 0.000 0.219 39 A C 2.014 179.704 177.584 0.176 0.000 1.176 39 A CA 1.425 53.422 52.037 -0.067 0.000 0.631 39 A CB -0.400 18.280 19.000 -0.533 0.000 0.814 39 A HN 0.087 nan 8.150 nan 0.000 0.446 40 K N -0.418 120.027 120.400 0.075 0.000 2.063 40 K HA -0.171 4.146 4.320 -0.005 0.000 0.208 40 K C 2.129 178.781 176.600 0.086 0.000 1.048 40 K CA 1.588 57.922 56.287 0.078 0.000 0.928 40 K CB -0.192 32.311 32.500 0.005 0.000 0.713 40 K HN 0.481 nan 8.250 nan 0.000 0.442 41 K N -0.036 120.357 120.400 -0.011 0.000 2.057 41 K HA -0.098 4.219 4.320 -0.005 0.000 0.206 41 K C 2.094 178.620 176.600 -0.122 0.000 1.050 41 K CA 1.104 57.324 56.287 -0.112 0.000 0.935 41 K CB -0.077 32.276 32.500 -0.245 0.000 0.715 41 K HN -0.033 nan 8.250 nan 0.000 0.439 42 F N -0.051 119.883 119.950 -0.026 0.000 2.171 42 F HA -0.200 4.324 4.527 -0.004 0.000 0.300 42 F C 2.041 177.778 175.800 -0.104 0.000 1.090 42 F CA 1.261 59.209 58.000 -0.087 0.000 1.293 42 F CB -0.653 38.233 39.000 -0.191 0.000 1.013 42 F HN 0.072 nan 8.300 nan 0.000 0.486 43 Y N -0.402 119.959 120.300 0.101 0.000 2.163 43 Y HA -0.144 4.403 4.550 -0.005 0.000 0.288 43 Y C 2.522 178.449 175.900 0.045 0.000 1.136 43 Y CA 1.218 59.337 58.100 0.030 0.000 1.147 43 Y CB -1.067 37.388 38.460 -0.010 0.000 0.987 43 Y HN -0.002 nan 8.280 nan 0.000 0.509 44 A N 0.119 123.053 122.820 0.191 0.000 1.883 44 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 44 A C 2.252 179.906 177.584 0.118 0.000 1.186 44 A CA 1.989 54.100 52.037 0.125 0.000 0.624 44 A CB -1.097 17.946 19.000 0.071 0.000 0.822 44 A HN 0.479 nan 8.150 nan 0.000 0.444 45 I N -0.578 120.053 120.570 0.101 0.000 2.163 45 I HA -0.206 3.961 4.170 -0.005 0.000 0.240 45 I C 2.441 178.644 176.117 0.143 0.000 1.081 45 I CA 1.819 63.183 61.300 0.107 0.000 1.353 45 I CB -0.496 37.560 38.000 0.094 0.000 1.054 45 I HN 0.254 nan 8.210 nan 0.000 0.407 46 T N -0.431 114.210 114.554 0.145 0.000 3.007 46 T HA -0.111 4.237 4.350 -0.005 0.000 0.270 46 T C 1.731 176.579 174.700 0.246 0.000 1.107 46 T CA 1.536 63.729 62.100 0.154 0.000 1.118 46 T CB -0.249 68.609 68.868 -0.016 0.000 0.889 46 T HN 0.369 nan 8.240 nan 0.000 0.506 47 T N 1.777 116.480 114.554 0.248 0.000 3.009 47 T HA 0.139 4.486 4.350 -0.005 0.000 0.258 47 T C 1.792 176.621 174.700 0.214 0.000 1.063 47 T CA 0.180 62.463 62.100 0.306 0.000 1.139 47 T CB -0.217 68.805 68.868 0.258 0.000 0.890 47 T HN 0.137 nan 8.240 nan 0.000 0.471 48 L N 1.820 123.143 121.223 0.167 0.000 2.093 48 L HA 0.156 4.493 4.340 -0.005 0.000 0.208 48 L C 2.503 179.464 176.870 0.152 0.000 1.085 48 L CA 1.545 56.463 54.840 0.131 0.000 0.755 48 L CB -1.095 41.024 42.059 0.100 0.000 0.904 48 L HN 0.204 nan 8.230 nan 0.000 0.435 49 A N 1.137 124.065 122.820 0.180 0.000 1.848 49 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 49 A C 0.078 177.786 177.584 0.206 0.000 1.220 49 A CA 2.395 54.547 52.037 0.191 0.000 0.645 49 A CB -2.388 16.724 19.000 0.188 0.000 0.842 49 A HN 0.494 nan 8.150 nan 0.000 0.451 50 P HA -0.191 nan 4.420 nan 0.000 0.217 50 P C 1.562 178.983 177.300 0.203 0.000 1.148 50 P CA 2.137 65.362 63.100 0.207 0.000 0.828 50 P CB -0.273 31.531 31.700 0.173 0.000 0.783 51 A N 0.193 123.108 122.820 0.159 0.000 1.917 51 A HA -0.196 4.121 4.320 -0.005 0.000 0.219 51 A C 2.398 180.105 177.584 0.204 0.000 1.182 51 A CA 1.803 53.926 52.037 0.144 0.000 0.633 51 A CB -1.545 17.510 19.000 0.091 0.000 0.819 51 A HN 0.177 nan 8.150 nan 0.000 0.448 52 I N -0.920 119.751 120.570 0.168 0.000 2.333 52 I HA -0.165 4.002 4.170 -0.005 0.000 0.246 52 I C 2.988 179.205 176.117 0.167 0.000 1.106 52 I CA 0.749 62.130 61.300 0.136 0.000 1.411 52 I CB -0.452 37.614 38.000 0.109 0.000 1.082 52 I HN 0.367 nan 8.210 nan 0.000 0.420 53 A N 1.398 124.352 122.820 0.223 0.000 1.859 53 A HA -0.314 4.003 4.320 -0.005 0.000 0.217 53 A C 2.269 180.061 177.584 0.347 0.000 1.198 53 A CA 1.967 54.178 52.037 0.290 0.000 0.629 53 A CB -1.252 17.942 19.000 0.324 0.000 0.830 53 A HN 0.468 nan 8.150 nan 0.000 0.446 54 F N 1.796 121.837 119.950 0.153 0.000 2.091 54 F HA -0.253 4.270 4.527 -0.006 0.000 0.299 54 F C 2.742 178.601 175.800 0.099 0.000 1.103 54 F CA 2.863 60.933 58.000 0.116 0.000 1.228 54 F CB -0.736 38.298 39.000 0.058 0.000 0.984 54 F HN 0.353 nan 8.300 nan 0.000 0.477 55 T N -1.683 112.906 114.554 0.058 0.000 2.867 55 T HA -0.192 4.155 4.350 -0.005 0.000 0.268 55 T C 1.856 176.459 174.700 -0.161 0.000 1.057 55 T CA 1.434 63.472 62.100 -0.102 0.000 1.136 55 T CB -0.323 68.594 68.868 0.082 0.000 0.874 55 T HN 0.225 nan 8.240 nan 0.000 0.466 56 M N -0.140 119.405 119.600 -0.092 0.000 2.236 56 M HA 0.233 4.710 4.480 -0.005 0.000 0.266 56 M C 1.919 178.080 176.300 -0.232 0.000 1.070 56 M CA 0.747 55.944 55.300 -0.172 0.000 1.137 56 M CB -1.297 31.193 32.600 -0.183 0.000 1.378 56 M HN 0.346 nan 8.290 nan 0.000 0.426 57 Y N -0.274 119.901 120.300 -0.209 0.000 2.263 57 Y HA -0.186 4.361 4.550 -0.004 0.000 0.292 57 Y C 2.239 178.002 175.900 -0.228 0.000 1.130 57 Y CA 1.094 59.077 58.100 -0.195 0.000 1.179 57 Y CB -0.379 38.007 38.460 -0.125 0.000 0.998 57 Y HN 0.101 nan 8.280 nan 0.000 0.532 58 L N -0.953 120.151 121.223 -0.198 0.000 2.083 58 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 58 L C 2.314 179.087 176.870 -0.162 0.000 1.083 58 L CA 1.656 56.338 54.840 -0.263 0.000 0.752 58 L CB -0.904 40.828 42.059 -0.545 0.000 0.899 58 L HN 0.013 nan 8.230 nan 0.000 0.433 59 S N -0.644 114.950 115.700 -0.177 0.000 2.351 59 S HA -0.231 4.236 4.470 -0.005 0.000 0.220 59 S C 1.908 176.478 174.600 -0.049 0.000 1.035 59 S CA 2.045 60.164 58.200 -0.134 0.000 1.031 59 S CB -0.304 62.782 63.200 -0.190 0.000 0.928 59 S HN 0.470 nan 8.310 nan 0.000 0.433 60 M N 0.509 120.036 119.600 -0.121 0.000 2.082 60 M HA -0.171 4.306 4.480 -0.005 0.000 0.258 60 M C 2.261 178.565 176.300 0.006 0.000 1.069 60 M CA 1.341 56.587 55.300 -0.089 0.000 1.102 60 M CB -0.649 31.756 32.600 -0.324 0.000 1.336 60 M HN 0.291 nan 8.290 nan 0.000 0.404 61 L N 1.012 122.240 121.223 0.009 0.000 2.042 61 L HA -0.138 4.199 4.340 -0.005 0.000 0.210 61 L C 1.749 178.650 176.870 0.051 0.000 1.076 61 L CA 1.793 56.673 54.840 0.067 0.000 0.749 61 L CB -0.533 41.572 42.059 0.077 0.000 0.893 61 L HN 0.272 nan 8.230 nan 0.000 0.432 62 L N 0.476 121.725 121.223 0.042 0.000 2.693 62 L HA 0.204 4.541 4.340 -0.005 0.000 0.242 62 L C 1.418 178.358 176.870 0.116 0.000 1.157 62 L CA 0.418 55.303 54.840 0.074 0.000 0.929 62 L CB -1.402 40.708 42.059 0.084 0.000 1.103 62 L HN 0.521 nan 8.230 nan 0.000 0.430 63 G N -1.153 107.704 108.800 0.095 0.000 2.283 63 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.280 63 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.280 63 G C -0.061 174.845 174.900 0.009 0.000 1.029 63 G CA 0.096 45.232 45.100 0.061 0.000 0.840 63 G HN 0.310 nan 8.290 nan 0.000 0.505 64 Y N -0.973 119.306 120.300 -0.036 0.000 2.480 64 Y HA 0.517 5.063 4.550 -0.005 0.000 0.323 64 Y C 1.620 177.400 175.900 -0.200 0.000 1.267 64 Y CA -0.062 57.991 58.100 -0.078 0.000 1.336 64 Y CB 1.284 39.691 38.460 -0.088 0.000 1.361 64 Y HN 0.869 nan 8.280 nan 0.000 0.518 65 G N 0.595 109.285 108.800 -0.182 0.000 2.160 65 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.251 65 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.251 65 G C -0.901 173.577 174.900 -0.703 0.000 1.008 65 G CA 0.206 44.744 45.100 -0.937 0.000 0.724 65 G HN 0.503 nan 8.290 nan 0.000 0.514 66 L N 0.529 121.633 121.223 -0.197 0.000 2.381 66 L HA 0.886 5.223 4.340 -0.005 0.000 0.274 66 L C -0.096 176.822 176.870 0.080 0.000 0.988 66 L CA 0.102 54.854 54.840 -0.147 0.000 0.824 66 L CB 2.409 44.267 42.059 -0.335 0.000 1.263 66 L HN 0.257 nan 8.230 nan 0.000 0.410 67 T N 4.870 119.508 114.554 0.141 0.000 2.906 67 T HA 0.608 4.956 4.350 -0.005 0.000 0.295 67 T C -0.742 173.959 174.700 0.001 0.000 1.075 67 T CA -0.748 61.414 62.100 0.103 0.000 1.005 67 T CB 0.991 69.948 68.868 0.149 0.000 1.136 67 T HN 0.482 nan 8.240 nan 0.000 0.498 68 M N 3.469 123.053 119.600 -0.027 0.000 2.188 68 M HA 0.465 4.943 4.480 -0.005 0.000 0.357 68 M C -0.826 175.453 176.300 -0.035 0.000 1.204 68 M CA -0.626 54.641 55.300 -0.055 0.000 1.095 68 M CB 1.021 33.579 32.600 -0.069 0.000 1.604 68 M HN 0.342 nan 8.290 nan 0.000 0.464 69 V N 6.247 126.144 119.914 -0.028 0.000 2.444 69 V HA 0.406 4.523 4.120 -0.005 0.000 0.294 69 V C -2.196 173.879 176.094 -0.032 0.000 1.022 69 V CA -1.550 60.771 62.300 0.036 0.000 0.850 69 V CB 2.012 33.930 31.823 0.158 0.000 0.992 69 V HN 0.632 nan 8.190 nan 0.000 0.426 70 P HA 0.395 nan 4.420 nan 0.000 0.276 70 P C -1.099 176.207 177.300 0.010 0.000 1.253 70 P CA 0.113 63.160 63.100 -0.090 0.000 0.766 70 P CB 0.231 31.903 31.700 -0.046 0.000 0.845 71 F N -1.258 118.589 119.950 -0.172 0.000 2.665 71 F HA 0.612 5.136 4.527 -0.006 0.000 0.308 71 F C 0.602 176.213 175.800 -0.315 0.000 1.112 71 F CA -0.680 57.159 58.000 -0.269 0.000 0.972 71 F CB 0.521 39.269 39.000 -0.420 0.000 1.295 71 F HN 0.500 nan 8.300 nan 0.000 0.440 72 G N 0.816 109.650 108.800 0.057 0.000 2.258 72 G HA2 0.208 4.165 3.960 -0.005 0.000 0.274 72 G HA3 0.208 4.165 3.960 -0.005 0.000 0.274 72 G C 1.272 176.217 174.900 0.074 0.000 1.021 72 G CA 1.145 46.409 45.100 0.273 0.000 0.798 72 G HN 2.814 nan 8.290 nan 0.000 0.507 73 G N -1.681 107.115 108.800 -0.007 0.000 2.176 73 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.253 73 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.253 73 G C 0.127 174.977 174.900 -0.083 0.000 0.979 73 G CA 1.330 46.415 45.100 -0.025 0.000 0.641 73 G HN 1.654 nan 8.290 nan 0.000 0.530 74 E N -0.566 119.531 120.200 -0.173 0.000 2.393 74 E HA 0.722 5.069 4.350 -0.005 0.000 0.265 74 E C -0.769 175.656 176.600 -0.292 0.000 0.941 74 E CA -1.194 55.088 56.400 -0.197 0.000 0.801 74 E CB 0.866 30.457 29.700 -0.181 0.000 1.313 74 E HN 0.016 nan 8.360 nan 0.000 0.435 75 Q N 1.466 121.123 119.800 -0.239 0.000 2.390 75 Q HA 0.329 4.666 4.340 -0.005 0.000 0.249 75 Q C -1.151 174.677 176.000 -0.286 0.000 0.996 75 Q CA -0.335 55.324 55.803 -0.240 0.000 0.899 75 Q CB 0.837 29.487 28.738 -0.147 0.000 1.216 75 Q HN 0.415 nan 8.270 nan 0.000 0.465 76 N N 3.687 122.138 118.700 -0.414 0.000 2.456 76 N HA 0.397 5.134 4.740 -0.005 0.000 0.288 76 N C -2.551 172.855 175.510 -0.174 0.000 1.059 76 N CA -1.382 51.443 53.050 -0.374 0.000 0.946 76 N CB 1.108 39.148 38.487 -0.744 0.000 1.150 76 N HN 0.232 nan 8.380 nan 0.000 0.479 77 P HA 0.305 nan 4.420 nan 0.000 0.285 77 P C -0.941 176.294 177.300 -0.107 0.000 1.259 77 P CA -0.167 62.854 63.100 -0.132 0.000 0.794 77 P CB 0.993 32.601 31.700 -0.154 0.000 0.940 78 I N 4.058 124.554 120.570 -0.124 0.000 2.497 78 I HA 0.167 4.334 4.170 -0.005 0.000 0.284 78 I C -0.506 175.594 176.117 -0.029 0.000 1.060 78 I CA -0.847 60.445 61.300 -0.014 0.000 1.071 78 I CB 1.276 39.335 38.000 0.097 0.000 1.216 78 I HN 0.285 nan 8.210 nan 0.000 0.442 79 Y N 6.044 126.391 120.300 0.078 0.000 2.568 79 Y HA 0.053 4.600 4.550 -0.004 0.000 0.338 79 Y C 1.457 177.361 175.900 0.007 0.000 1.245 79 Y CA -0.395 57.676 58.100 -0.049 0.000 1.667 79 Y CB 0.177 38.557 38.460 -0.133 0.000 1.568 79 Y HN 0.655 nan 8.280 nan 0.000 0.471 80 W N 0.389 121.784 121.300 0.159 0.000 2.538 80 W HA -0.089 4.569 4.660 -0.003 0.000 0.254 80 W C 0.909 177.505 176.519 0.128 0.000 1.249 80 W CA 0.918 58.387 57.345 0.207 0.000 1.253 80 W CB -0.673 28.832 29.460 0.075 0.000 1.130 80 W HN 0.490 nan 8.180 nan 0.000 0.618 81 A N 1.734 124.263 122.820 -0.485 0.000 2.121 81 A HA -0.100 4.217 4.320 -0.005 0.000 0.218 81 A C 2.187 179.452 177.584 -0.532 0.000 1.154 81 A CA 0.941 52.596 52.037 -0.636 0.000 0.679 81 A CB -0.639 17.949 19.000 -0.687 0.000 0.795 81 A HN 0.331 nan 8.150 nan 0.000 0.458 82 R N -1.611 118.461 120.500 -0.713 0.000 2.081 82 R HA -0.156 4.182 4.340 -0.005 0.000 0.235 82 R C 1.787 177.233 176.300 -1.424 0.000 1.131 82 R CA 1.821 57.066 56.100 -1.424 0.000 0.960 82 R CB -0.458 28.602 30.300 -2.066 0.000 0.856 82 R HN 0.688 nan 8.270 nan 0.000 0.436 83 Y N 0.462 120.409 120.300 -0.589 0.000 2.220 83 Y HA -0.075 4.473 4.550 -0.003 0.000 0.291 83 Y C 2.594 178.439 175.900 -0.091 0.000 1.129 83 Y CA 0.851 58.811 58.100 -0.233 0.000 1.161 83 Y CB -0.637 37.815 38.460 -0.013 0.000 0.997 83 Y HN 0.082 nan 8.280 nan 0.000 0.522 84 A N 0.392 123.294 122.820 0.137 0.000 1.915 84 A HA -0.345 3.972 4.320 -0.005 0.000 0.220 84 A C 2.073 179.748 177.584 0.151 0.000 1.198 84 A CA 2.451 54.587 52.037 0.166 0.000 0.647 84 A CB -1.021 18.084 19.000 0.174 0.000 0.825 84 A HN 0.511 nan 8.150 nan 0.000 0.456 85 D N -1.482 118.873 120.400 -0.076 0.000 2.075 85 D HA -0.183 4.454 4.640 -0.005 0.000 0.196 85 D C 1.878 178.271 176.300 0.154 0.000 0.985 85 D CA 1.497 55.488 54.000 -0.015 0.000 0.834 85 D CB -0.486 40.176 40.800 -0.231 0.000 0.987 85 D HN 0.528 nan 8.370 nan 0.000 0.452 86 W N 0.888 122.138 121.300 -0.082 0.000 2.305 86 W HA -0.175 4.481 4.660 -0.007 0.000 0.308 86 W C 2.445 178.904 176.519 -0.100 0.000 1.226 86 W CA 0.439 57.693 57.345 -0.152 0.000 1.253 86 W CB -1.683 27.604 29.460 -0.288 0.000 1.146 86 W HN 0.153 nan 8.180 nan 0.000 0.507 87 L N -0.652 120.649 121.223 0.129 0.000 2.051 87 L HA -0.244 4.093 4.340 -0.005 0.000 0.214 87 L C 2.083 178.815 176.870 -0.231 0.000 1.076 87 L CA 2.099 56.869 54.840 -0.116 0.000 0.758 87 L CB -1.021 40.870 42.059 -0.281 0.000 0.890 87 L HN -0.132 nan 8.230 nan 0.000 0.433 88 F N -1.640 118.368 119.950 0.097 0.000 2.622 88 F HA 0.057 4.581 4.527 -0.006 0.000 0.288 88 F C 2.425 178.281 175.800 0.093 0.000 1.120 88 F CA 0.933 58.984 58.000 0.086 0.000 1.423 88 F CB -0.908 38.139 39.000 0.077 0.000 1.127 88 F HN 0.144 nan 8.300 nan 0.000 0.588 89 T N -2.935 111.792 114.554 0.288 0.000 2.896 89 T HA -0.126 4.221 4.350 -0.005 0.000 0.263 89 T C 2.085 176.867 174.700 0.137 0.000 1.050 89 T CA 1.535 63.760 62.100 0.210 0.000 1.140 89 T CB -1.098 67.901 68.868 0.218 0.000 0.877 89 T HN 0.304 nan 8.240 nan 0.000 0.457 90 T N 0.835 115.440 114.554 0.085 0.000 2.708 90 T HA 0.005 4.353 4.350 -0.005 0.000 0.266 90 T C -0.256 174.536 174.700 0.153 0.000 1.037 90 T CA 0.974 63.103 62.100 0.048 0.000 1.146 90 T CB -1.739 67.034 68.868 -0.159 0.000 0.865 90 T HN 0.335 nan 8.240 nan 0.000 0.435 91 P HA 0.019 nan 4.420 nan 0.000 0.218 91 P C 1.797 179.182 177.300 0.140 0.000 1.148 91 P CA 0.806 63.986 63.100 0.132 0.000 0.822 91 P CB -0.287 31.477 31.700 0.106 0.000 0.784 92 L N -1.117 120.193 121.223 0.145 0.000 1.994 92 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 92 L C 2.813 179.755 176.870 0.119 0.000 1.071 92 L CA 1.410 56.333 54.840 0.138 0.000 0.745 92 L CB -1.129 41.020 42.059 0.151 0.000 0.892 92 L HN -0.098 nan 8.230 nan 0.000 0.431 93 L N -0.549 120.717 121.223 0.072 0.000 2.012 93 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 93 L C 2.549 179.461 176.870 0.071 0.000 1.073 93 L CA 1.328 56.139 54.840 -0.048 0.000 0.748 93 L CB -0.644 41.269 42.059 -0.243 0.000 0.891 93 L HN 0.224 nan 8.230 nan 0.000 0.431 94 L N -0.876 120.417 121.223 0.116 0.000 1.971 94 L HA -0.289 4.048 4.340 -0.005 0.000 0.215 94 L C 2.606 179.599 176.870 0.204 0.000 1.072 94 L CA 1.047 55.963 54.840 0.127 0.000 0.758 94 L CB -0.786 41.338 42.059 0.109 0.000 0.889 94 L HN 0.223 nan 8.230 nan 0.000 0.433 95 L N 0.132 121.461 121.223 0.177 0.000 2.054 95 L HA -0.346 3.992 4.340 -0.005 0.000 0.220 95 L C 2.165 179.159 176.870 0.206 0.000 1.081 95 L CA 2.068 57.007 54.840 0.165 0.000 0.780 95 L CB -0.937 41.194 42.059 0.119 0.000 0.893 95 L HN 0.292 nan 8.230 nan 0.000 0.438 96 D N -0.724 119.834 120.400 0.263 0.000 2.106 96 D HA -0.220 4.417 4.640 -0.005 0.000 0.191 96 D C 2.346 178.914 176.300 0.447 0.000 0.997 96 D CA 1.804 56.046 54.000 0.403 0.000 0.834 96 D CB -0.270 40.840 40.800 0.518 0.000 0.956 96 D HN 0.403 nan 8.370 nan 0.000 0.448 97 L N 0.439 121.931 121.223 0.448 0.000 2.079 97 L HA -0.197 4.141 4.340 -0.005 0.000 0.210 97 L C 2.509 179.591 176.870 0.354 0.000 1.081 97 L CA 1.173 56.308 54.840 0.491 0.000 0.752 97 L CB -0.370 42.030 42.059 0.569 0.000 0.896 97 L HN -0.006 nan 8.230 nan 0.000 0.433 98 A N -0.027 123.002 122.820 0.350 0.000 1.898 98 A HA -0.119 4.199 4.320 -0.005 0.000 0.216 98 A C 2.225 179.798 177.584 -0.018 0.000 1.181 98 A CA 1.152 53.248 52.037 0.099 0.000 0.620 98 A CB -0.547 18.564 19.000 0.186 0.000 0.819 98 A HN 0.344 nan 8.150 nan 0.000 0.442 99 L N -1.097 120.173 121.223 0.079 0.000 2.093 99 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 99 L C 2.514 179.476 176.870 0.154 0.000 1.085 99 L CA 0.867 55.720 54.840 0.021 0.000 0.755 99 L CB -0.534 41.419 42.059 -0.177 0.000 0.904 99 L HN 0.395 nan 8.230 nan 0.000 0.435 100 L N 0.250 121.662 121.223 0.315 0.000 2.013 100 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 100 L C 2.206 179.061 176.870 -0.024 0.000 1.073 100 L CA 1.981 56.951 54.840 0.217 0.000 0.753 100 L CB -0.331 41.830 42.059 0.170 0.000 0.890 100 L HN 0.238 nan 8.230 nan 0.000 0.432 101 V N -2.923 116.864 119.914 -0.211 0.000 3.633 101 V HA 0.216 4.333 4.120 -0.005 0.000 0.283 101 V C 0.713 176.624 176.094 -0.304 0.000 1.305 101 V CA 0.500 62.575 62.300 -0.375 0.000 1.153 101 V CB -1.176 30.203 31.823 -0.741 0.000 0.950 101 V HN 0.692 nan 8.190 nan 0.000 0.432 102 D N 0.483 120.764 120.400 -0.199 0.000 2.689 102 D HA -0.178 4.460 4.640 -0.005 0.000 0.237 102 D C 0.257 176.426 176.300 -0.219 0.000 1.148 102 D CA 0.872 54.778 54.000 -0.157 0.000 0.656 102 D CB -1.093 39.647 40.800 -0.100 0.000 1.050 102 D HN 1.188 nan 8.370 nan 0.000 0.426 103 A N 1.127 123.757 122.820 -0.317 0.000 2.386 103 A HA 0.396 4.714 4.320 -0.005 0.000 0.248 103 A C 0.406 177.891 177.584 -0.166 0.000 1.082 103 A CA 0.038 51.862 52.037 -0.355 0.000 0.789 103 A CB 0.448 19.063 19.000 -0.642 0.000 1.025 103 A HN 0.400 nan 8.150 nan 0.000 0.490 104 D N 1.227 121.564 120.400 -0.106 0.000 2.414 104 D HA 0.043 4.680 4.640 -0.005 0.000 0.242 104 D C 1.216 177.511 176.300 -0.008 0.000 1.129 104 D CA 0.027 54.002 54.000 -0.041 0.000 0.885 104 D CB 0.610 41.401 40.800 -0.014 0.000 1.198 104 D HN 0.631 nan 8.370 nan 0.000 0.437 105 Q N 1.635 121.433 119.800 -0.002 0.000 2.142 105 Q HA -0.235 4.102 4.340 -0.005 0.000 0.213 105 Q C 1.879 177.904 176.000 0.041 0.000 1.004 105 Q CA 2.164 57.977 55.803 0.017 0.000 0.883 105 Q CB -0.269 28.476 28.738 0.011 0.000 0.939 105 Q HN 0.735 nan 8.270 nan 0.000 0.413 106 G N -0.969 107.857 108.800 0.044 0.000 2.421 106 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 106 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 106 G C 1.316 176.275 174.900 0.097 0.000 1.143 106 G CA 1.107 46.244 45.100 0.062 0.000 0.784 106 G HN 0.296 nan 8.290 nan 0.000 0.541 107 T N 1.703 116.323 114.554 0.110 0.000 2.652 107 T HA -0.135 4.212 4.350 -0.005 0.000 0.267 107 T C 2.381 177.195 174.700 0.190 0.000 1.039 107 T CA 1.316 63.518 62.100 0.171 0.000 1.153 107 T CB -0.217 68.760 68.868 0.181 0.000 0.863 107 T HN 0.287 nan 8.240 nan 0.000 0.428 108 I N 0.636 121.298 120.570 0.154 0.000 2.179 108 I HA -0.148 4.020 4.170 -0.005 0.000 0.242 108 I C 2.376 178.568 176.117 0.125 0.000 1.088 108 I CA 0.918 62.310 61.300 0.153 0.000 1.357 108 I CB -0.506 37.560 38.000 0.110 0.000 1.051 108 I HN 0.143 nan 8.210 nan 0.000 0.409 109 L N 1.222 122.505 121.223 0.100 0.000 2.042 109 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 109 L C 2.567 179.499 176.870 0.104 0.000 1.076 109 L CA 2.201 57.092 54.840 0.086 0.000 0.749 109 L CB -0.618 41.481 42.059 0.066 0.000 0.893 109 L HN 0.222 nan 8.230 nan 0.000 0.432 110 A N -0.710 122.190 122.820 0.134 0.000 1.873 110 A HA -0.135 4.182 4.320 -0.005 0.000 0.215 110 A C 2.243 179.967 177.584 0.234 0.000 1.186 110 A CA 1.826 53.968 52.037 0.176 0.000 0.616 110 A CB -0.873 18.265 19.000 0.231 0.000 0.823 110 A HN 0.480 nan 8.150 nan 0.000 0.442 111 L N -0.465 120.882 121.223 0.207 0.000 2.046 111 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 111 L C 2.558 179.513 176.870 0.141 0.000 1.077 111 L CA 1.221 56.156 54.840 0.159 0.000 0.747 111 L CB -0.571 41.538 42.059 0.084 0.000 0.896 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 V N 0.004 119.992 119.914 0.122 0.000 2.307 112 V HA -0.193 3.924 4.120 -0.005 0.000 0.245 112 V C 2.650 178.793 176.094 0.081 0.000 1.045 112 V CA 1.861 64.219 62.300 0.097 0.000 1.024 112 V CB -1.421 30.452 31.823 0.083 0.000 0.651 112 V HN 0.573 nan 8.190 nan 0.000 0.449 113 G N 0.300 109.149 108.800 0.081 0.000 2.732 113 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.222 113 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.222 113 G C 1.782 176.724 174.900 0.070 0.000 1.203 113 G CA 1.955 47.092 45.100 0.063 0.000 0.780 113 G HN 0.666 nan 8.290 nan 0.000 0.621 114 A N 0.277 123.171 122.820 0.124 0.000 1.892 114 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 114 A C 2.163 179.817 177.584 0.117 0.000 1.188 114 A CA 2.323 54.455 52.037 0.157 0.000 0.631 114 A CB -0.745 18.468 19.000 0.353 0.000 0.822 114 A HN 0.462 nan 8.150 nan 0.000 0.447 115 D N -0.613 119.857 120.400 0.116 0.000 2.104 115 D HA -0.122 4.515 4.640 -0.005 0.000 0.194 115 D C 2.112 178.433 176.300 0.034 0.000 0.994 115 D CA 1.670 55.720 54.000 0.083 0.000 0.830 115 D CB -0.401 40.459 40.800 0.099 0.000 0.959 115 D HN 0.363 nan 8.370 nan 0.000 0.452 116 G N 1.398 110.210 108.800 0.021 0.000 2.459 116 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.217 116 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.217 116 G C 1.997 176.892 174.900 -0.009 0.000 1.183 116 G CA 0.908 46.001 45.100 -0.012 0.000 0.776 116 G HN 0.358 nan 8.290 nan 0.000 0.552 117 I N 0.458 121.032 120.570 0.007 0.000 2.113 117 I HA -0.358 3.809 4.170 -0.005 0.000 0.242 117 I C 2.822 178.945 176.117 0.011 0.000 1.057 117 I CA 2.124 63.431 61.300 0.012 0.000 1.314 117 I CB -0.350 37.662 38.000 0.020 0.000 1.022 117 I HN 0.280 nan 8.210 nan 0.000 0.408 118 M N 0.812 120.422 119.600 0.016 0.000 2.065 118 M HA -0.238 4.239 4.480 -0.005 0.000 0.259 118 M C 2.331 178.631 176.300 -0.001 0.000 1.069 118 M CA 2.080 57.377 55.300 -0.005 0.000 1.110 118 M CB -0.020 32.574 32.600 -0.009 0.000 1.328 118 M HN 0.109 nan 8.290 nan 0.000 0.405 119 I N 0.326 120.908 120.570 0.020 0.000 2.202 119 I HA -0.134 4.033 4.170 -0.005 0.000 0.242 119 I C 2.701 178.850 176.117 0.053 0.000 1.091 119 I CA 1.520 62.881 61.300 0.102 0.000 1.368 119 I CB -2.386 35.681 38.000 0.113 0.000 1.058 119 I HN 0.444 nan 8.210 nan 0.000 0.410 120 G N 1.626 110.414 108.800 -0.020 0.000 2.628 120 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.217 120 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.217 120 G C 1.745 176.556 174.900 -0.150 0.000 1.240 120 G CA 2.619 47.666 45.100 -0.089 0.000 0.792 120 G HN 0.472 nan 8.290 nan 0.000 0.593 121 T N -0.876 113.624 114.554 -0.091 0.000 2.737 121 T HA 0.008 4.355 4.350 -0.005 0.000 0.269 121 T C 2.403 177.055 174.700 -0.080 0.000 1.040 121 T CA 1.931 63.987 62.100 -0.073 0.000 1.142 121 T CB -0.765 68.208 68.868 0.175 0.000 0.861 121 T HN 0.383 nan 8.240 nan 0.000 0.456 122 G N 0.963 109.735 108.800 -0.046 0.000 2.422 122 G HA2 0.003 3.960 3.960 -0.005 0.000 0.218 122 G HA3 0.003 3.960 3.960 -0.005 0.000 0.218 122 G C 1.433 176.272 174.900 -0.102 0.000 1.140 122 G CA 0.814 45.904 45.100 -0.016 0.000 0.775 122 G HN 0.501 nan 8.290 nan 0.000 0.545 123 L N 0.745 121.741 121.223 -0.379 0.000 2.044 123 L HA 0.079 4.416 4.340 -0.005 0.000 0.205 123 L C 2.881 179.500 176.870 -0.418 0.000 1.075 123 L CA 1.315 55.736 54.840 -0.699 0.000 0.747 123 L CB -0.522 41.169 42.059 -0.612 0.000 0.903 123 L HN 0.058 nan 8.230 nan 0.000 0.435 124 V N 0.340 119.988 119.914 -0.444 0.000 2.343 124 V HA -0.224 3.894 4.120 -0.005 0.000 0.247 124 V C 2.657 178.479 176.094 -0.454 0.000 1.051 124 V CA 1.699 63.644 62.300 -0.592 0.000 1.036 124 V CB -1.756 29.426 31.823 -1.068 0.000 0.654 124 V HN 0.643 nan 8.190 nan 0.000 0.451 125 G N 0.230 108.883 108.800 -0.245 0.000 2.681 125 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.220 125 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.220 125 G C 1.756 176.841 174.900 0.308 0.000 1.210 125 G CA 1.587 46.822 45.100 0.225 0.000 0.783 125 G HN 0.670 nan 8.290 nan 0.000 0.609 126 A N 0.021 123.057 122.820 0.361 0.000 2.024 126 A HA 0.109 4.426 4.320 -0.005 0.000 0.220 126 A C 2.353 179.939 177.584 0.004 0.000 1.164 126 A CA 1.532 53.674 52.037 0.176 0.000 0.643 126 A CB -0.270 18.838 19.000 0.180 0.000 0.806 126 A HN 0.428 nan 8.150 nan 0.000 0.451 127 L N -0.677 120.510 121.223 -0.060 0.000 2.585 127 L HA 0.060 4.397 4.340 -0.005 0.000 0.226 127 L C 0.284 177.134 176.870 -0.034 0.000 1.113 127 L CA -0.140 54.660 54.840 -0.067 0.000 0.876 127 L CB -0.489 41.487 42.059 -0.139 0.000 1.072 127 L HN 0.080 nan 8.230 nan 0.000 0.468 128 T N 0.975 115.521 114.554 -0.014 0.000 2.829 128 T HA 0.003 4.350 4.350 -0.005 0.000 0.293 128 T C 1.148 175.897 174.700 0.083 0.000 0.970 128 T CA 0.239 62.387 62.100 0.081 0.000 1.168 128 T CB 1.071 70.078 68.868 0.231 0.000 0.911 128 T HN 0.193 nan 8.240 nan 0.000 0.535 129 K N 1.794 122.266 120.400 0.119 0.000 2.217 129 K HA 0.044 4.361 4.320 -0.005 0.000 0.202 129 K C 0.557 177.242 176.600 0.141 0.000 1.051 129 K CA 0.435 56.800 56.287 0.131 0.000 0.952 129 K CB 0.274 32.833 32.500 0.098 0.000 0.736 129 K HN 0.368 nan 8.250 nan 0.000 0.453 130 V N 2.282 122.290 119.914 0.156 0.000 2.408 130 V HA -0.041 4.076 4.120 -0.005 0.000 0.267 130 V C 0.781 176.948 176.094 0.123 0.000 1.047 130 V CA -0.286 62.067 62.300 0.089 0.000 0.937 130 V CB 0.511 32.276 31.823 -0.096 0.000 0.999 130 V HN 0.160 nan 8.190 nan 0.000 0.472 131 Y N 4.001 124.322 120.300 0.036 0.000 2.014 131 Y HA -0.290 4.256 4.550 -0.006 0.000 0.272 131 Y C 2.661 178.597 175.900 0.059 0.000 1.164 131 Y CA 2.197 60.323 58.100 0.043 0.000 1.114 131 Y CB -0.554 37.992 38.460 0.145 0.000 0.961 131 Y HN 0.655 nan 8.280 nan 0.000 0.489 132 S N -0.767 115.087 115.700 0.258 0.000 2.390 132 S HA -0.292 4.176 4.470 -0.005 0.000 0.234 132 S C 1.842 176.627 174.600 0.309 0.000 1.063 132 S CA 1.866 60.188 58.200 0.203 0.000 1.108 132 S CB -0.745 62.425 63.200 -0.050 0.000 0.975 132 S HN 0.517 nan 8.310 nan 0.000 0.442 133 Y N 1.559 121.972 120.300 0.188 0.000 2.333 133 Y HA 0.006 4.553 4.550 -0.005 0.000 0.290 133 Y C 2.342 178.359 175.900 0.196 0.000 1.144 133 Y CA 0.329 58.510 58.100 0.135 0.000 1.228 133 Y CB -0.648 37.913 38.460 0.168 0.000 0.985 133 Y HN 0.225 nan 8.280 nan 0.000 0.542 134 R N -0.984 119.716 120.500 0.333 0.000 2.083 134 R HA -0.176 4.161 4.340 -0.005 0.000 0.237 134 R C 1.959 178.373 176.300 0.189 0.000 1.137 134 R CA 1.806 58.028 56.100 0.205 0.000 0.951 134 R CB -0.665 29.516 30.300 -0.198 0.000 0.851 134 R HN 0.245 nan 8.270 nan 0.000 0.434 135 F N -0.023 120.135 119.950 0.346 0.000 2.365 135 F HA -0.122 4.401 4.527 -0.006 0.000 0.300 135 F C 2.242 178.227 175.800 0.308 0.000 1.090 135 F CA 0.569 58.751 58.000 0.303 0.000 1.408 135 F CB -0.467 38.614 39.000 0.135 0.000 1.060 135 F HN -0.199 nan 8.300 nan 0.000 0.534 136 V N -1.190 118.895 119.914 0.285 0.000 2.307 136 V HA -0.286 3.831 4.120 -0.005 0.000 0.245 136 V C 2.031 178.075 176.094 -0.083 0.000 1.045 136 V CA 1.707 64.008 62.300 0.003 0.000 1.024 136 V CB -0.861 30.832 31.823 -0.217 0.000 0.651 136 V HN 0.393 nan 8.190 nan 0.000 0.449 137 W N -1.145 120.230 121.300 0.124 0.000 2.381 137 W HA -0.152 4.504 4.660 -0.006 0.000 0.301 137 W C 2.467 178.969 176.519 -0.028 0.000 1.205 137 W CA 1.003 58.366 57.345 0.029 0.000 1.285 137 W CB -0.741 28.723 29.460 0.007 0.000 1.133 137 W HN 0.339 nan 8.180 nan 0.000 0.521 138 W N 1.520 122.788 121.300 -0.053 0.000 2.318 138 W HA -0.327 4.329 4.660 -0.007 0.000 0.313 138 W C 2.348 178.811 176.519 -0.092 0.000 1.221 138 W CA 3.195 60.362 57.345 -0.296 0.000 1.266 138 W CB -0.657 28.589 29.460 -0.357 0.000 1.150 138 W HN -0.121 nan 8.180 nan 0.000 0.496 139 A N 0.159 123.045 122.820 0.110 0.000 1.969 139 A HA -0.137 4.181 4.320 -0.005 0.000 0.218 139 A C 1.993 179.443 177.584 -0.224 0.000 1.169 139 A CA 1.809 53.722 52.037 -0.206 0.000 0.635 139 A CB -0.921 18.166 19.000 0.145 0.000 0.810 139 A HN 0.436 nan 8.150 nan 0.000 0.445 140 I N -1.023 119.483 120.570 -0.107 0.000 2.202 140 I HA -0.196 3.971 4.170 -0.005 0.000 0.242 140 I C 2.785 178.842 176.117 -0.100 0.000 1.091 140 I CA 1.388 62.641 61.300 -0.079 0.000 1.368 140 I CB -0.426 37.569 38.000 -0.008 0.000 1.058 140 I HN 0.382 nan 8.210 nan 0.000 0.410 141 S N 0.396 116.021 115.700 -0.126 0.000 2.365 141 S HA -0.219 4.248 4.470 -0.005 0.000 0.225 141 S C 2.078 176.549 174.600 -0.216 0.000 1.039 141 S CA 2.455 60.562 58.200 -0.155 0.000 1.033 141 S CB -0.344 62.729 63.200 -0.211 0.000 0.887 141 S HN 0.451 nan 8.310 nan 0.000 0.447 142 T N 2.050 116.365 114.554 -0.399 0.000 2.737 142 T HA 0.045 4.392 4.350 -0.005 0.000 0.265 142 T C 2.112 176.691 174.700 -0.203 0.000 1.038 142 T CA 1.266 63.131 62.100 -0.391 0.000 1.144 142 T CB -0.862 67.572 68.868 -0.725 0.000 0.866 142 T HN 0.526 nan 8.240 nan 0.000 0.434 143 A N 1.812 124.518 122.820 -0.191 0.000 1.903 143 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 143 A C 2.651 180.235 177.584 -0.000 0.000 1.191 143 A CA 2.344 54.332 52.037 -0.080 0.000 0.638 143 A CB -1.305 17.646 19.000 -0.081 0.000 0.823 143 A HN 0.543 nan 8.150 nan 0.000 0.451 144 A N -0.947 121.869 122.820 -0.007 0.000 1.877 144 A HA -0.140 4.177 4.320 -0.005 0.000 0.216 144 A C 2.301 179.966 177.584 0.134 0.000 1.186 144 A CA 2.013 54.093 52.037 0.072 0.000 0.620 144 A CB -0.586 18.437 19.000 0.038 0.000 0.822 144 A HN 0.664 nan 8.150 nan 0.000 0.443 145 M N -0.311 119.327 119.600 0.064 0.000 2.082 145 M HA -0.177 4.300 4.480 -0.005 0.000 0.258 145 M C 1.903 178.273 176.300 0.116 0.000 1.069 145 M CA 1.915 57.278 55.300 0.105 0.000 1.102 145 M CB -0.357 32.279 32.600 0.060 0.000 1.336 145 M HN 0.429 nan 8.290 nan 0.000 0.404 146 L N -0.952 120.323 121.223 0.087 0.000 2.141 146 L HA -0.219 4.118 4.340 -0.005 0.000 0.209 146 L C 2.549 179.515 176.870 0.161 0.000 1.094 146 L CA 1.154 56.057 54.840 0.107 0.000 0.763 146 L CB -1.143 40.962 42.059 0.076 0.000 0.908 146 L HN 0.370 nan 8.230 nan 0.000 0.437 147 Y N 1.312 121.646 120.300 0.056 0.000 2.053 147 Y HA -0.324 4.223 4.550 -0.004 0.000 0.277 147 Y C 2.388 178.358 175.900 0.117 0.000 1.159 147 Y CA 1.579 59.714 58.100 0.058 0.000 1.125 147 Y CB -0.501 37.962 38.460 0.004 0.000 0.969 147 Y HN -0.034 nan 8.280 nan 0.000 0.492 148 I N 0.051 120.522 120.570 -0.164 0.000 2.074 148 I HA -0.444 3.724 4.170 -0.005 0.000 0.238 148 I C 2.551 178.535 176.117 -0.221 0.000 1.037 148 I CA 2.187 63.352 61.300 -0.226 0.000 1.301 148 I CB -0.807 37.188 38.000 -0.007 0.000 1.016 148 I HN 0.281 nan 8.210 nan 0.000 0.400 149 L N -0.977 120.184 121.223 -0.102 0.000 2.081 149 L HA -0.295 4.043 4.340 -0.005 0.000 0.212 149 L C 2.605 179.461 176.870 -0.023 0.000 1.080 149 L CA 1.612 56.392 54.840 -0.100 0.000 0.754 149 L CB -0.982 41.050 42.059 -0.045 0.000 0.893 149 L HN 0.305 nan 8.230 nan 0.000 0.433 150 Y N 0.759 121.037 120.300 -0.037 0.000 2.014 150 Y HA -0.317 4.230 4.550 -0.005 0.000 0.270 150 Y C 2.583 178.551 175.900 0.114 0.000 1.145 150 Y CA 2.220 60.389 58.100 0.114 0.000 1.106 150 Y CB -0.455 38.052 38.460 0.078 0.000 0.968 150 Y HN -0.199 nan 8.280 nan 0.000 0.484 151 V N 0.935 120.952 119.914 0.171 0.000 2.277 151 V HA -0.413 3.704 4.120 -0.005 0.000 0.253 151 V C 2.464 178.467 176.094 -0.151 0.000 1.067 151 V CA 2.266 64.567 62.300 0.001 0.000 1.047 151 V CB -1.030 30.649 31.823 -0.241 0.000 0.649 151 V HN 0.500 nan 8.190 nan 0.000 0.447 152 L N -1.523 119.503 121.223 -0.328 0.000 1.989 152 L HA -0.224 4.114 4.340 -0.005 0.000 0.211 152 L C 2.392 179.274 176.870 0.021 0.000 1.071 152 L CA 2.224 56.894 54.840 -0.283 0.000 0.749 152 L CB -0.759 41.122 42.059 -0.296 0.000 0.890 152 L HN 0.303 nan 8.230 nan 0.000 0.431 153 F N -0.271 119.542 119.950 -0.228 0.000 2.102 153 F HA -0.244 4.280 4.527 -0.005 0.000 0.298 153 F C 2.111 177.627 175.800 -0.473 0.000 1.105 153 F CA 1.654 59.425 58.000 -0.381 0.000 1.239 153 F CB -0.043 38.628 39.000 -0.549 0.000 0.991 153 F HN -0.153 nan 8.300 nan 0.000 0.474 154 F N -0.628 119.228 119.950 -0.157 0.000 2.222 154 F HA 0.184 4.708 4.527 -0.004 0.000 0.285 154 F C 2.551 178.328 175.800 -0.039 0.000 1.068 154 F CA 1.106 58.999 58.000 -0.178 0.000 1.265 154 F CB -1.384 37.435 39.000 -0.302 0.000 1.087 154 F HN -0.087 nan 8.300 nan 0.000 0.511 155 G N 0.018 108.950 108.800 0.220 0.000 2.484 155 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.215 155 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.215 155 G C 1.556 176.614 174.900 0.264 0.000 1.219 155 G CA 0.721 45.973 45.100 0.253 0.000 0.791 155 G HN 0.150 nan 8.290 nan 0.000 0.550 156 F N 1.625 121.551 119.950 -0.040 0.000 2.171 156 F HA -0.028 4.496 4.527 -0.004 0.000 0.300 156 F C 3.122 178.787 175.800 -0.224 0.000 1.090 156 F CA 1.358 59.252 58.000 -0.176 0.000 1.293 156 F CB -1.129 37.779 39.000 -0.153 0.000 1.013 156 F HN 0.063 nan 8.300 nan 0.000 0.486 157 T N -1.282 113.385 114.554 0.188 0.000 2.746 157 T HA -0.213 4.134 4.350 -0.005 0.000 0.267 157 T C 2.352 177.042 174.700 -0.016 0.000 1.039 157 T CA 1.743 63.929 62.100 0.143 0.000 1.142 157 T CB -0.506 68.284 68.868 -0.131 0.000 0.866 157 T HN 0.278 nan 8.240 nan 0.000 0.444 158 S N 0.510 116.194 115.700 -0.027 0.000 2.387 158 S HA -0.077 4.390 4.470 -0.005 0.000 0.226 158 S C 2.069 176.630 174.600 -0.065 0.000 1.026 158 S CA 0.830 59.012 58.200 -0.030 0.000 0.972 158 S CB -0.177 63.031 63.200 0.013 0.000 0.814 158 S HN 0.273 nan 8.310 nan 0.000 0.477 159 K N 1.351 121.684 120.400 -0.113 0.000 2.032 159 K HA -0.008 4.309 4.320 -0.005 0.000 0.209 159 K C 2.390 178.868 176.600 -0.205 0.000 1.048 159 K CA 1.216 57.390 56.287 -0.189 0.000 0.927 159 K CB -0.922 31.393 32.500 -0.307 0.000 0.712 159 K HN 0.473 nan 8.250 nan 0.000 0.441 160 A N 1.889 124.560 122.820 -0.249 0.000 1.997 160 A HA -0.212 4.105 4.320 -0.005 0.000 0.221 160 A C 1.890 179.431 177.584 -0.072 0.000 1.172 160 A CA 1.650 53.582 52.037 -0.174 0.000 0.645 160 A CB -0.319 18.659 19.000 -0.037 0.000 0.813 160 A HN 0.231 nan 8.150 nan 0.000 0.454 161 E N 0.138 120.303 120.200 -0.058 0.000 2.204 161 E HA -0.113 4.235 4.350 -0.005 0.000 0.195 161 E C 2.163 178.739 176.600 -0.040 0.000 0.990 161 E CA 1.391 57.768 56.400 -0.038 0.000 0.821 161 E CB -0.453 29.227 29.700 -0.034 0.000 0.750 161 E HN 0.773 nan 8.360 nan 0.000 0.477 162 S N -0.860 114.807 115.700 -0.056 0.000 2.577 162 S HA 0.148 4.615 4.470 -0.005 0.000 0.219 162 S C 0.849 175.420 174.600 -0.048 0.000 0.962 162 S CA -0.329 57.841 58.200 -0.049 0.000 0.921 162 S CB 0.117 63.285 63.200 -0.053 0.000 0.789 162 S HN -0.095 nan 8.310 nan 0.000 0.497 163 M N 2.288 121.857 119.600 -0.051 0.000 2.649 163 M HA 0.448 4.925 4.480 -0.005 0.000 0.294 163 M C 0.302 176.588 176.300 -0.024 0.000 1.206 163 M CA -0.580 54.696 55.300 -0.040 0.000 0.928 163 M CB 0.750 33.319 32.600 -0.052 0.000 1.571 163 M HN 0.236 nan 8.290 nan 0.000 0.501 164 R N 0.415 120.906 120.500 -0.015 0.000 2.638 164 R HA 0.062 4.399 4.340 -0.005 0.000 0.268 164 R C -1.918 174.377 176.300 -0.009 0.000 1.006 164 R CA -1.074 55.020 56.100 -0.010 0.000 1.088 164 R CB -0.743 29.555 30.300 -0.004 0.000 0.950 164 R HN 0.314 nan 8.270 nan 0.000 0.419 165 P HA -0.233 nan 4.420 nan 0.000 0.218 165 P C 0.379 177.674 177.300 -0.009 0.000 1.152 165 P CA 1.456 64.550 63.100 -0.009 0.000 0.857 165 P CB 0.173 31.866 31.700 -0.012 0.000 0.787 166 E N -0.805 119.389 120.200 -0.010 0.000 2.072 166 E HA -0.094 4.253 4.350 -0.005 0.000 0.191 166 E C 2.082 178.673 176.600 -0.015 0.000 0.985 166 E CA 0.797 57.188 56.400 -0.015 0.000 0.801 166 E CB -1.328 28.364 29.700 -0.012 0.000 0.750 166 E HN 0.092 nan 8.360 nan 0.000 0.452 167 V N 0.990 120.900 119.914 -0.008 0.000 2.323 167 V HA -0.184 3.933 4.120 -0.005 0.000 0.244 167 V C 2.218 178.331 176.094 0.031 0.000 1.041 167 V CA 1.709 64.006 62.300 -0.005 0.000 1.025 167 V CB -0.902 30.916 31.823 -0.008 0.000 0.656 167 V HN 0.336 nan 8.190 nan 0.000 0.451 168 A N 0.968 123.807 122.820 0.030 0.000 1.877 168 A HA -0.222 4.096 4.320 -0.005 0.000 0.216 168 A C 2.561 180.188 177.584 0.072 0.000 1.186 168 A CA 2.445 54.526 52.037 0.075 0.000 0.620 168 A CB -0.870 18.152 19.000 0.037 0.000 0.822 168 A HN 0.676 nan 8.150 nan 0.000 0.443 169 S N -1.071 114.638 115.700 0.015 0.000 2.423 169 S HA -0.122 4.345 4.470 -0.005 0.000 0.231 169 S C 1.780 176.354 174.600 -0.043 0.000 1.014 169 S CA 1.821 60.011 58.200 -0.016 0.000 0.965 169 S CB -1.060 62.124 63.200 -0.028 0.000 0.785 169 S HN 0.484 nan 8.310 nan 0.000 0.495 170 T N 1.910 116.442 114.554 -0.036 0.000 2.746 170 T HA -0.001 4.346 4.350 -0.005 0.000 0.267 170 T C 1.234 175.891 174.700 -0.072 0.000 1.039 170 T CA 1.369 63.422 62.100 -0.078 0.000 1.142 170 T CB -0.601 68.211 68.868 -0.093 0.000 0.866 170 T HN 0.508 nan 8.240 nan 0.000 0.444 171 F N 2.311 122.196 119.950 -0.109 0.000 2.095 171 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 171 F C 2.092 177.847 175.800 -0.075 0.000 1.104 171 F CA 1.290 59.241 58.000 -0.082 0.000 1.232 171 F CB -0.406 38.566 39.000 -0.046 0.000 0.987 171 F HN -0.028 nan 8.300 nan 0.000 0.475 172 K N 0.075 120.216 120.400 -0.432 0.000 2.020 172 K HA -0.193 4.124 4.320 -0.005 0.000 0.212 172 K C 2.018 178.405 176.600 -0.354 0.000 1.050 172 K CA 2.136 58.160 56.287 -0.439 0.000 0.929 172 K CB -0.698 31.684 32.500 -0.197 0.000 0.714 172 K HN 0.229 nan 8.250 nan 0.000 0.443 173 V N 1.600 121.366 119.914 -0.247 0.000 2.255 173 V HA -0.286 3.831 4.120 -0.005 0.000 0.247 173 V C 2.233 178.190 176.094 -0.229 0.000 1.051 173 V CA 1.845 64.029 62.300 -0.195 0.000 1.018 173 V CB -0.511 31.220 31.823 -0.154 0.000 0.641 173 V HN 0.298 nan 8.190 nan 0.000 0.445 174 L N -0.482 120.559 121.223 -0.303 0.000 2.042 174 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 174 L C 2.785 179.521 176.870 -0.223 0.000 1.076 174 L CA 1.907 56.557 54.840 -0.316 0.000 0.749 174 L CB -0.639 41.170 42.059 -0.417 0.000 0.893 174 L HN 0.302 nan 8.230 nan 0.000 0.432 175 R N 0.709 120.906 120.500 -0.504 0.000 2.073 175 R HA -0.171 4.166 4.340 -0.005 0.000 0.234 175 R C 1.951 178.098 176.300 -0.255 0.000 1.134 175 R CA 2.113 57.913 56.100 -0.500 0.000 0.952 175 R CB -0.290 29.448 30.300 -0.937 0.000 0.850 175 R HN 0.519 nan 8.270 nan 0.000 0.433 176 N N -0.395 118.178 118.700 -0.211 0.000 2.120 176 N HA -0.141 4.596 4.740 -0.005 0.000 0.188 176 N C 1.855 177.324 175.510 -0.068 0.000 1.024 176 N CA 1.220 54.204 53.050 -0.110 0.000 0.852 176 N CB -0.012 38.421 38.487 -0.090 0.000 1.003 176 N HN -0.006 nan 8.380 nan 0.000 0.424 177 V N 1.293 121.179 119.914 -0.046 0.000 2.287 177 V HA -0.261 3.857 4.120 -0.005 0.000 0.248 177 V C 2.224 178.360 176.094 0.070 0.000 1.053 177 V CA 1.916 64.237 62.300 0.034 0.000 1.027 177 V CB -0.875 30.998 31.823 0.084 0.000 0.646 177 V HN 0.420 nan 8.190 nan 0.000 0.447 178 T N -0.166 114.400 114.554 0.020 0.000 2.746 178 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 178 T C 1.897 176.446 174.700 -0.251 0.000 1.039 178 T CA 1.640 63.635 62.100 -0.175 0.000 1.142 178 T CB -0.242 68.385 68.868 -0.401 0.000 0.866 178 T HN 0.304 nan 8.240 nan 0.000 0.444 179 V N 1.158 120.967 119.914 -0.176 0.000 2.427 179 V HA -0.119 3.998 4.120 -0.005 0.000 0.248 179 V C 2.645 178.739 176.094 0.000 0.000 1.051 179 V CA 1.110 63.340 62.300 -0.116 0.000 1.048 179 V CB -0.660 31.078 31.823 -0.141 0.000 0.666 179 V HN 0.319 nan 8.190 nan 0.000 0.456 180 V N -0.034 119.888 119.914 0.015 0.000 2.270 180 V HA -0.238 3.879 4.120 -0.005 0.000 0.245 180 V C 2.270 178.432 176.094 0.113 0.000 1.043 180 V CA 2.030 64.356 62.300 0.043 0.000 1.014 180 V CB -0.543 31.293 31.823 0.021 0.000 0.645 180 V HN 0.424 nan 8.190 nan 0.000 0.447 181 L N -1.987 119.355 121.223 0.197 0.000 2.044 181 L HA -0.130 4.207 4.340 -0.005 0.000 0.205 181 L C 2.490 179.616 176.870 0.427 0.000 1.075 181 L CA 1.641 56.636 54.840 0.258 0.000 0.747 181 L CB -0.653 41.597 42.059 0.318 0.000 0.903 181 L HN 0.358 nan 8.230 nan 0.000 0.435 182 W N 0.786 122.180 121.300 0.157 0.000 2.358 182 W HA -0.185 4.470 4.660 -0.007 0.000 0.303 182 W C 3.044 179.682 176.519 0.199 0.000 1.208 182 W CA 1.501 58.980 57.345 0.223 0.000 1.274 182 W CB -1.041 28.454 29.460 0.058 0.000 1.138 182 W HN 0.249 nan 8.180 nan 0.000 0.515 183 S N -0.495 115.425 115.700 0.366 0.000 2.547 183 S HA 0.079 4.546 4.470 -0.005 0.000 0.235 183 S C 1.798 176.499 174.600 0.169 0.000 0.980 183 S CA 0.802 59.131 58.200 0.216 0.000 0.941 183 S CB -0.583 62.691 63.200 0.124 0.000 0.763 183 S HN 0.122 nan 8.310 nan 0.000 0.532 184 A N 0.372 123.269 122.820 0.128 0.000 2.016 184 A HA 0.183 4.500 4.320 -0.005 0.000 0.217 184 A C 1.768 179.392 177.584 0.067 0.000 1.162 184 A CA 0.578 52.630 52.037 0.027 0.000 0.662 184 A CB -0.790 18.147 19.000 -0.105 0.000 0.812 184 A HN 0.571 nan 8.150 nan 0.000 0.450 185 Y N 0.699 121.069 120.300 0.118 0.000 2.163 185 Y HA -0.106 4.444 4.550 0.001 0.000 0.288 185 Y C 0.011 176.110 175.900 0.331 0.000 1.136 185 Y CA 2.044 60.261 58.100 0.195 0.000 1.147 185 Y CB -1.050 37.397 38.460 -0.021 0.000 0.987 185 Y HN 0.305 nan 8.280 nan 0.000 0.509 186 P HA -0.175 nan 4.420 nan 0.000 0.216 186 P C 1.769 179.518 177.300 0.747 0.000 1.153 186 P CA 1.767 65.177 63.100 0.517 0.000 0.858 186 P CB -0.127 31.709 31.700 0.226 0.000 0.789 187 V N 0.283 120.483 119.914 0.477 0.000 2.287 187 V HA -0.211 3.906 4.120 -0.005 0.000 0.248 187 V C 2.854 179.113 176.094 0.275 0.000 1.053 187 V CA 1.863 64.367 62.300 0.340 0.000 1.027 187 V CB -1.275 30.667 31.823 0.199 0.000 0.646 187 V HN -0.060 nan 8.190 nan 0.000 0.447 188 V N -1.363 118.677 119.914 0.210 0.000 2.287 188 V HA -0.318 3.800 4.120 -0.005 0.000 0.248 188 V C 1.988 178.241 176.094 0.265 0.000 1.053 188 V CA 2.520 64.856 62.300 0.061 0.000 1.027 188 V CB -0.764 30.887 31.823 -0.288 0.000 0.646 188 V HN 0.760 nan 8.190 nan 0.000 0.447 189 W N 0.049 121.556 121.300 0.345 0.000 2.355 189 W HA -0.200 4.456 4.660 -0.006 0.000 0.309 189 W C 2.284 178.959 176.519 0.260 0.000 1.206 189 W CA 1.591 59.201 57.345 0.442 0.000 1.284 189 W CB -0.244 29.584 29.460 0.613 0.000 1.145 189 W HN 0.173 nan 8.180 nan 0.000 0.502 190 L N 1.408 123.038 121.223 0.680 0.000 2.043 190 L HA -0.219 4.118 4.340 -0.005 0.000 0.212 190 L C 2.225 179.236 176.870 0.235 0.000 1.075 190 L CA 2.453 57.498 54.840 0.342 0.000 0.752 190 L CB -0.862 41.241 42.059 0.075 0.000 0.891 190 L HN 0.331 nan 8.230 nan 0.000 0.432 191 I N -4.124 116.552 120.570 0.177 0.000 3.603 191 I HA 0.325 4.492 4.170 -0.005 0.000 0.297 191 I C 1.380 177.550 176.117 0.089 0.000 1.269 191 I CA 0.326 61.691 61.300 0.108 0.000 1.361 191 I CB -0.858 37.182 38.000 0.066 0.000 1.063 191 I HN 0.109 nan 8.210 nan 0.000 0.448 192 G N 1.289 110.140 108.800 0.085 0.000 2.531 192 G HA2 0.173 4.130 3.960 -0.005 0.000 0.253 192 G HA3 0.173 4.130 3.960 -0.005 0.000 0.253 192 G C 1.022 175.947 174.900 0.043 0.000 1.439 192 G CA 0.304 45.432 45.100 0.047 0.000 1.056 192 G HN 0.325 nan 8.290 nan 0.000 0.555 193 S N -1.177 114.548 115.700 0.041 0.000 2.442 193 S HA -0.082 4.385 4.470 -0.005 0.000 0.236 193 S C 1.649 176.262 174.600 0.022 0.000 1.007 193 S CA 1.883 60.117 58.200 0.056 0.000 0.965 193 S CB -0.156 63.089 63.200 0.075 0.000 0.773 193 S HN 0.538 nan 8.310 nan 0.000 0.504 194 E N 0.891 120.948 120.200 -0.239 0.000 2.442 194 E HA 0.310 4.657 4.350 -0.005 0.000 0.195 194 E C 1.477 177.547 176.600 -0.884 0.000 1.030 194 E CA 0.567 56.556 56.400 -0.685 0.000 0.869 194 E CB 0.096 28.924 29.700 -1.454 0.000 0.857 194 E HN 0.637 nan 8.360 nan 0.000 0.505 195 G N -0.067 108.509 108.800 -0.373 0.000 2.851 195 G HA2 0.354 4.311 3.960 -0.005 0.000 0.208 195 G HA3 0.354 4.311 3.960 -0.005 0.000 0.208 195 G C 1.063 176.196 174.900 0.387 0.000 1.894 195 G CA 0.117 45.181 45.100 -0.059 0.000 0.732 195 G HN 0.167 nan 8.290 nan 0.000 0.802 196 A N -0.498 122.568 122.820 0.410 0.000 2.119 196 A HA 0.418 4.735 4.320 -0.005 0.000 0.216 196 A C 1.946 179.698 177.584 0.281 0.000 1.152 196 A CA 1.657 53.912 52.037 0.364 0.000 0.708 196 A CB -0.806 18.311 19.000 0.195 0.000 0.805 196 A HN 2.198 nan 8.150 nan 0.000 0.460 197 G N -0.808 108.117 108.800 0.209 0.000 2.246 197 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.273 197 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.273 197 G C 0.582 175.545 174.900 0.106 0.000 1.055 197 G CA 0.658 45.849 45.100 0.152 0.000 0.851 197 G HN 0.459 nan 8.290 nan 0.000 0.500 198 I N -0.971 119.652 120.570 0.088 0.000 2.512 198 I HA 0.058 4.225 4.170 -0.005 0.000 0.247 198 I C 1.397 177.537 176.117 0.038 0.000 1.094 198 I CA 0.424 61.759 61.300 0.057 0.000 1.427 198 I CB -0.045 37.982 38.000 0.045 0.000 1.149 198 I HN 0.064 nan 8.210 nan 0.000 0.438 199 V N 4.431 124.363 119.914 0.031 0.000 2.455 199 V HA 0.155 4.272 4.120 -0.005 0.000 0.273 199 V C -1.990 174.120 176.094 0.027 0.000 1.045 199 V CA -1.409 60.899 62.300 0.013 0.000 0.976 199 V CB 0.175 31.988 31.823 -0.016 0.000 0.993 199 V HN 0.121 nan 8.190 nan 0.000 0.475 200 P HA 0.068 nan 4.420 nan 0.000 0.272 200 P C 0.925 178.264 177.300 0.065 0.000 1.223 200 P CA -0.448 62.682 63.100 0.050 0.000 0.784 200 P CB 1.091 32.822 31.700 0.052 0.000 0.923 201 L N 2.845 124.123 121.223 0.092 0.000 2.113 201 L HA -0.301 4.037 4.340 -0.005 0.000 0.221 201 L C 2.165 179.140 176.870 0.174 0.000 1.084 201 L CA 2.540 57.469 54.840 0.148 0.000 0.787 201 L CB -1.326 40.830 42.059 0.162 0.000 0.893 201 L HN 0.546 nan 8.230 nan 0.000 0.440 202 N N -0.350 118.449 118.700 0.166 0.000 2.188 202 N HA -0.208 4.529 4.740 -0.005 0.000 0.184 202 N C 1.939 177.549 175.510 0.167 0.000 1.018 202 N CA 2.254 55.441 53.050 0.229 0.000 0.858 202 N CB -0.721 37.900 38.487 0.225 0.000 0.989 202 N HN 0.552 nan 8.380 nan 0.000 0.426 203 I N 1.309 121.915 120.570 0.059 0.000 2.286 203 I HA -0.166 4.001 4.170 -0.005 0.000 0.245 203 I C 2.736 178.769 176.117 -0.139 0.000 1.104 203 I CA 1.102 62.353 61.300 -0.081 0.000 1.397 203 I CB -0.383 37.581 38.000 -0.060 0.000 1.072 203 I HN 0.241 nan 8.210 nan 0.000 0.417 204 E N 1.076 121.239 120.200 -0.061 0.000 2.097 204 E HA -0.245 4.102 4.350 -0.005 0.000 0.196 204 E C 1.986 178.529 176.600 -0.096 0.000 1.000 204 E CA 2.169 58.497 56.400 -0.119 0.000 0.804 204 E CB 0.017 29.713 29.700 -0.006 0.000 0.740 204 E HN 0.399 nan 8.360 nan 0.000 0.454 205 T N 1.570 116.174 114.554 0.083 0.000 2.708 205 T HA -0.168 4.179 4.350 -0.005 0.000 0.266 205 T C 1.770 176.497 174.700 0.045 0.000 1.037 205 T CA 1.230 63.438 62.100 0.180 0.000 1.146 205 T CB -0.379 68.624 68.868 0.225 0.000 0.865 205 T HN 0.204 nan 8.240 nan 0.000 0.435 206 L N 1.082 122.139 121.223 -0.277 0.000 2.042 206 L HA -0.023 4.314 4.340 -0.005 0.000 0.210 206 L C 2.083 178.731 176.870 -0.370 0.000 1.076 206 L CA 1.649 56.095 54.840 -0.656 0.000 0.749 206 L CB -0.905 40.375 42.059 -1.298 0.000 0.893 206 L HN 0.256 nan 8.230 nan 0.000 0.432 207 L N -1.824 119.214 121.223 -0.310 0.000 2.027 207 L HA -0.177 4.160 4.340 -0.005 0.000 0.206 207 L C 2.468 179.235 176.870 -0.172 0.000 1.074 207 L CA 1.139 55.809 54.840 -0.283 0.000 0.745 207 L CB -0.635 41.203 42.059 -0.369 0.000 0.898 207 L HN 0.193 nan 8.230 nan 0.000 0.433 208 F N -0.552 119.400 119.950 0.003 0.000 2.095 208 F HA -0.305 4.222 4.527 -0.001 0.000 0.298 208 F C 2.640 178.555 175.800 0.192 0.000 1.104 208 F CA 1.458 59.538 58.000 0.133 0.000 1.232 208 F CB -0.730 38.457 39.000 0.311 0.000 0.987 208 F HN 0.051 nan 8.300 nan 0.000 0.475 209 M N 0.058 119.884 119.600 0.377 0.000 2.073 209 M HA -0.221 4.257 4.480 -0.005 0.000 0.258 209 M C 2.180 178.564 176.300 0.141 0.000 1.070 209 M CA 1.869 57.339 55.300 0.283 0.000 1.103 209 M CB -0.526 32.192 32.600 0.197 0.000 1.321 209 M HN 0.047 nan 8.290 nan 0.000 0.405 210 V N 1.474 121.411 119.914 0.038 0.000 2.252 210 V HA -0.334 3.783 4.120 -0.005 0.000 0.249 210 V C 2.528 178.646 176.094 0.039 0.000 1.056 210 V CA 2.144 64.443 62.300 -0.002 0.000 1.022 210 V CB -0.938 30.837 31.823 -0.081 0.000 0.641 210 V HN 0.541 nan 8.190 nan 0.000 0.445 211 L N -0.348 120.891 121.223 0.026 0.000 2.017 211 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 211 L C 2.412 179.406 176.870 0.207 0.000 1.073 211 L CA 1.697 56.552 54.840 0.025 0.000 0.745 211 L CB -0.968 40.901 42.059 -0.315 0.000 0.894 211 L HN 0.285 nan 8.230 nan 0.000 0.432 212 D N 0.002 120.595 120.400 0.322 0.000 2.116 212 D HA -0.173 4.464 4.640 -0.005 0.000 0.193 212 D C 2.318 178.770 176.300 0.253 0.000 0.998 212 D CA 1.388 55.613 54.000 0.375 0.000 0.836 212 D CB -0.259 40.864 40.800 0.539 0.000 0.951 212 D HN 0.128 nan 8.370 nan 0.000 0.449 213 V N 0.605 120.625 119.914 0.177 0.000 2.346 213 V HA -0.147 3.970 4.120 -0.005 0.000 0.244 213 V C 2.458 178.646 176.094 0.157 0.000 1.037 213 V CA 1.427 63.805 62.300 0.130 0.000 1.029 213 V CB -0.437 31.424 31.823 0.064 0.000 0.663 213 V HN 0.124 nan 8.190 nan 0.000 0.454 214 S N 1.014 116.801 115.700 0.146 0.000 2.370 214 S HA -0.206 4.262 4.470 -0.005 0.000 0.226 214 S C 2.048 176.787 174.600 0.232 0.000 1.033 214 S CA 1.573 59.870 58.200 0.160 0.000 1.011 214 S CB -0.476 62.797 63.200 0.122 0.000 0.852 214 S HN 0.648 nan 8.310 nan 0.000 0.457 215 A N 0.447 123.415 122.820 0.247 0.000 2.169 215 A HA 0.137 4.454 4.320 -0.005 0.000 0.212 215 A C 1.911 179.638 177.584 0.238 0.000 1.153 215 A CA 0.789 52.994 52.037 0.280 0.000 0.756 215 A CB -0.012 19.164 19.000 0.293 0.000 0.813 215 A HN 0.435 nan 8.150 nan 0.000 0.471 216 K N -1.688 118.870 120.400 0.263 0.000 2.418 216 K HA 0.182 4.499 4.320 -0.005 0.000 0.208 216 K C 1.604 178.446 176.600 0.403 0.000 1.261 216 K CA 0.718 57.178 56.287 0.287 0.000 0.874 216 K CB 0.100 32.748 32.500 0.246 0.000 1.451 216 K HN 0.100 nan 8.250 nan 0.000 0.466 217 V N 1.293 121.400 119.914 0.322 0.000 2.358 217 V HA -0.149 3.968 4.120 -0.005 0.000 0.246 217 V C 2.217 178.549 176.094 0.397 0.000 1.047 217 V CA 2.371 64.877 62.300 0.345 0.000 1.035 217 V CB -0.798 31.107 31.823 0.138 0.000 0.658 217 V HN 0.533 nan 8.190 nan 0.000 0.452 218 G N -1.125 107.856 108.800 0.302 0.000 2.394 218 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.214 218 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.214 218 G C 1.558 176.614 174.900 0.260 0.000 1.176 218 G CA 0.771 46.018 45.100 0.245 0.000 0.786 218 G HN 0.424 nan 8.290 nan 0.000 0.533 219 F N 2.203 122.236 119.950 0.138 0.000 2.043 219 F HA -0.067 4.456 4.527 -0.007 0.000 0.297 219 F C 2.754 178.574 175.800 0.034 0.000 1.121 219 F CA 2.092 60.146 58.000 0.090 0.000 1.199 219 F CB -0.530 38.546 39.000 0.127 0.000 0.968 219 F HN 0.153 nan 8.300 nan 0.000 0.478 220 G N 0.530 109.543 108.800 0.356 0.000 2.513 220 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.219 220 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.219 220 G C 1.768 176.505 174.900 -0.271 0.000 1.160 220 G CA 1.355 46.402 45.100 -0.088 0.000 0.767 220 G HN 0.441 nan 8.290 nan 0.000 0.571 221 L N -0.107 121.177 121.223 0.101 0.000 2.056 221 L HA -0.002 4.336 4.340 -0.005 0.000 0.207 221 L C 2.915 179.781 176.870 -0.006 0.000 1.078 221 L CA 0.719 55.645 54.840 0.143 0.000 0.749 221 L CB -0.344 41.880 42.059 0.275 0.000 0.901 221 L HN 0.236 nan 8.230 nan 0.000 0.433 222 I N -0.628 119.902 120.570 -0.067 0.000 2.226 222 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 222 I C 2.438 178.414 176.117 -0.235 0.000 1.100 222 I CA 0.985 62.199 61.300 -0.143 0.000 1.374 222 I CB -0.185 37.709 38.000 -0.176 0.000 1.057 222 I HN 0.225 nan 8.210 nan 0.000 0.413 223 L N 0.783 121.796 121.223 -0.349 0.000 2.023 223 L HA -0.100 4.237 4.340 -0.005 0.000 0.205 223 L C 2.223 178.858 176.870 -0.391 0.000 1.073 223 L CA 1.800 56.391 54.840 -0.414 0.000 0.745 223 L CB -0.567 41.208 42.059 -0.473 0.000 0.900 223 L HN 0.106 nan 8.230 nan 0.000 0.435 224 L N -0.589 120.374 121.223 -0.433 0.000 2.265 224 L HA -0.129 4.208 4.340 -0.005 0.000 0.215 224 L C 2.405 179.181 176.870 -0.157 0.000 1.117 224 L CA 0.806 55.355 54.840 -0.485 0.000 0.782 224 L CB -0.500 41.093 42.059 -0.777 0.000 0.914 224 L HN 0.272 nan 8.230 nan 0.000 0.441 225 R N -0.213 120.243 120.500 -0.075 0.000 2.297 225 R HA 0.051 4.388 4.340 -0.005 0.000 0.197 225 R C 0.933 177.242 176.300 0.016 0.000 0.943 225 R CA 0.136 56.252 56.100 0.027 0.000 1.038 225 R CB 0.184 30.507 30.300 0.039 0.000 0.957 225 R HN 0.343 nan 8.270 nan 0.000 0.484 226 S N -0.106 115.570 115.700 -0.039 0.000 2.616 226 S HA 0.240 4.707 4.470 -0.005 0.000 0.277 226 S C 0.966 175.601 174.600 0.059 0.000 1.234 226 S CA -0.863 57.320 58.200 -0.029 0.000 1.028 226 S CB 1.951 65.093 63.200 -0.097 0.000 0.988 226 S HN 0.080 nan 8.310 nan 0.000 0.522 227 R N 1.222 121.748 120.500 0.042 0.000 2.293 227 R HA -0.061 4.276 4.340 -0.005 0.000 0.219 227 R C 1.944 178.350 176.300 0.176 0.000 1.091 227 R CA 1.079 57.233 56.100 0.089 0.000 1.004 227 R CB -0.852 29.442 30.300 -0.010 0.000 0.865 227 R HN 0.825 nan 8.270 nan 0.000 0.469 228 A N 1.791 124.634 122.820 0.038 0.000 2.206 228 A HA -0.033 4.284 4.320 -0.005 0.000 0.211 228 A C 2.049 179.575 177.584 -0.096 0.000 1.158 228 A CA 0.435 52.456 52.037 -0.026 0.000 0.761 228 A CB -0.502 18.441 19.000 -0.096 0.000 0.801 228 A HN 0.455 nan 8.150 nan 0.000 0.473 229 I N -4.845 115.634 120.570 -0.151 0.000 3.111 229 I HA 0.202 4.370 4.170 -0.005 0.000 0.272 229 I C 0.403 176.469 176.117 -0.085 0.000 1.268 229 I CA 0.060 61.141 61.300 -0.365 0.000 1.467 229 I CB -0.184 37.438 38.000 -0.630 0.000 1.087 229 I HN 0.055 nan 8.210 nan 0.000 0.467 230 F N 0.000 119.989 119.950 0.066 0.000 2.286 230 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 230 F CA 0.000 58.048 58.000 0.079 0.000 1.383 230 F CB 0.000 39.027 39.000 0.046 0.000 1.145 230 F HN 0.000 nan 8.300 nan 0.000 0.574