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 1c8r_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LNLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.439 174.700 -0.436 0.000 1.109 5 T CA 0.000 61.576 62.100 -0.874 0.000 1.349 5 T CB 0.000 68.585 68.868 -0.471 0.000 0.612 6 G N -0.192 108.512 108.800 -0.160 0.000 3.042 6 G HA2 0.274 4.235 3.960 0.001 0.000 0.212 6 G HA3 0.274 4.235 3.960 0.001 0.000 0.212 6 G C 0.463 175.406 174.900 0.073 0.000 1.166 6 G CA -0.301 44.786 45.100 -0.022 0.000 0.767 6 G HN 0.684 nan 8.290 nan 0.000 0.546 7 R N 0.833 121.415 120.500 0.136 0.000 2.221 7 R HA 0.226 4.567 4.340 0.001 0.000 0.327 7 R C -1.529 174.962 176.300 0.317 0.000 1.033 7 R CA -1.659 54.562 56.100 0.202 0.000 0.887 7 R CB 1.756 32.187 30.300 0.217 0.000 1.057 7 R HN 0.016 nan 8.270 nan 0.000 0.455 8 P HA -0.178 nan 4.420 nan 0.000 0.223 8 P C 0.594 177.909 177.300 0.025 0.000 1.151 8 P CA 1.108 64.302 63.100 0.157 0.000 0.787 8 P CB 0.282 32.048 31.700 0.109 0.000 0.788 9 E N 0.469 120.745 120.200 0.127 0.000 2.511 9 E HA -0.137 4.214 4.350 0.001 0.000 0.196 9 E C 1.854 178.443 176.600 -0.020 0.000 1.066 9 E CA 0.237 56.701 56.400 0.107 0.000 0.871 9 E CB -1.315 28.527 29.700 0.237 0.000 0.863 9 E HN 0.507 nan 8.360 nan 0.000 0.520 10 W N 1.302 122.576 121.300 -0.043 0.000 2.321 10 W HA -0.236 4.425 4.660 0.001 0.000 0.306 10 W C 1.571 178.015 176.519 -0.126 0.000 1.217 10 W CA 0.771 58.084 57.345 -0.053 0.000 1.257 10 W CB -0.983 28.451 29.460 -0.043 0.000 1.145 10 W HN 0.077 nan 8.180 nan 0.000 0.509 11 I N 1.010 120.671 120.570 -1.516 0.000 2.264 11 I HA -0.188 3.983 4.170 0.001 0.000 0.248 11 I C 2.161 177.790 176.117 -0.814 0.000 1.111 11 I CA 1.525 61.834 61.300 -1.652 0.000 1.382 11 I CB -0.806 36.040 38.000 -1.924 0.000 1.060 11 I HN 0.060 nan 8.210 nan 0.000 0.418 12 W N -0.118 121.021 121.300 -0.268 0.000 2.453 12 W HA 0.011 4.672 4.660 0.001 0.000 0.289 12 W C 2.308 178.829 176.519 0.004 0.000 1.215 12 W CA 0.184 57.463 57.345 -0.109 0.000 1.297 12 W CB -0.501 28.923 29.460 -0.059 0.000 1.113 12 W HN 0.033 nan 8.180 nan 0.000 0.551 13 L N 0.400 121.744 121.223 0.202 0.000 2.083 13 L HA -0.167 4.174 4.340 0.001 0.000 0.209 13 L C 2.699 179.705 176.870 0.226 0.000 1.083 13 L CA 1.253 56.243 54.840 0.251 0.000 0.752 13 L CB -1.276 40.848 42.059 0.109 0.000 0.899 13 L HN 0.022 nan 8.230 nan 0.000 0.433 14 A N 0.080 122.989 122.820 0.148 0.000 1.873 14 A HA -0.180 4.140 4.320 0.001 0.000 0.215 14 A C 2.315 179.953 177.584 0.090 0.000 1.186 14 A CA 1.276 53.404 52.037 0.152 0.000 0.616 14 A CB -0.735 18.401 19.000 0.226 0.000 0.823 14 A HN 0.344 nan 8.150 nan 0.000 0.442 15 L N -0.586 120.657 121.223 0.033 0.000 2.042 15 L HA -0.166 4.175 4.340 0.001 0.000 0.210 15 L C 2.534 179.414 176.870 0.016 0.000 1.076 15 L CA 1.729 56.596 54.840 0.044 0.000 0.749 15 L CB -0.740 41.380 42.059 0.102 0.000 0.893 15 L HN 0.498 nan 8.230 nan 0.000 0.432 16 G N -1.694 107.096 108.800 -0.018 0.000 2.403 16 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 16 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 16 G C 1.455 176.168 174.900 -0.311 0.000 1.154 16 G CA 0.985 45.871 45.100 -0.356 0.000 0.784 16 G HN 0.315 nan 8.290 nan 0.000 0.538 17 T N 1.777 116.314 114.554 -0.028 0.000 2.652 17 T HA -0.049 4.302 4.350 0.001 0.000 0.267 17 T C 2.845 177.673 174.700 0.214 0.000 1.039 17 T CA 1.678 63.855 62.100 0.128 0.000 1.153 17 T CB -0.453 68.502 68.868 0.145 0.000 0.863 17 T HN 0.359 nan 8.240 nan 0.000 0.428 18 A N 1.159 124.060 122.820 0.135 0.000 1.883 18 A HA -0.044 4.277 4.320 0.001 0.000 0.217 18 A C 2.299 179.918 177.584 0.057 0.000 1.186 18 A CA 1.434 53.537 52.037 0.109 0.000 0.624 18 A CB -0.884 18.159 19.000 0.072 0.000 0.822 18 A HN 0.500 nan 8.150 nan 0.000 0.444 19 L N -1.158 120.073 121.223 0.012 0.000 2.156 19 L HA -0.123 4.218 4.340 0.001 0.000 0.208 19 L C 2.687 179.556 176.870 -0.001 0.000 1.095 19 L CA 0.667 55.499 54.840 -0.014 0.000 0.770 19 L CB -0.420 41.618 42.059 -0.034 0.000 0.914 19 L HN 0.322 nan 8.230 nan 0.000 0.439 20 M N -0.406 119.207 119.600 0.022 0.000 2.254 20 M HA -0.028 4.453 4.480 0.001 0.000 0.265 20 M C 2.380 178.747 176.300 0.112 0.000 1.066 20 M CA 1.537 56.893 55.300 0.094 0.000 1.123 20 M CB -1.500 31.192 32.600 0.153 0.000 1.388 20 M HN 0.295 nan 8.290 nan 0.000 0.425 21 G N 0.628 109.502 108.800 0.125 0.000 2.421 21 G HA2 -0.146 3.815 3.960 0.001 0.000 0.216 21 G HA3 -0.146 3.815 3.960 0.001 0.000 0.216 21 G C 1.449 176.266 174.900 -0.139 0.000 1.171 21 G CA 0.481 45.471 45.100 -0.184 0.000 0.775 21 G HN 0.273 nan 8.290 nan 0.000 0.543 22 L N 1.669 122.851 121.223 -0.068 0.000 2.046 22 L HA 0.077 4.418 4.340 0.001 0.000 0.208 22 L C 3.094 179.906 176.870 -0.096 0.000 1.077 22 L CA 1.645 56.442 54.840 -0.071 0.000 0.747 22 L CB -1.334 40.689 42.059 -0.060 0.000 0.896 22 L HN 0.256 nan 8.230 nan 0.000 0.432 23 G N -1.747 106.985 108.800 -0.114 0.000 2.418 23 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 23 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 23 G C 1.574 176.336 174.900 -0.231 0.000 1.158 23 G CA 1.332 46.273 45.100 -0.265 0.000 0.771 23 G HN 0.387 nan 8.290 nan 0.000 0.545 24 T N 1.436 115.982 114.554 -0.014 0.000 2.674 24 T HA -0.058 4.293 4.350 0.001 0.000 0.265 24 T C 2.440 177.158 174.700 0.031 0.000 1.039 24 T CA 1.082 63.233 62.100 0.086 0.000 1.150 24 T CB -0.249 68.635 68.868 0.028 0.000 0.864 24 T HN 0.163 nan 8.240 nan 0.000 0.427 25 L N -0.369 120.830 121.223 -0.040 0.000 2.046 25 L HA -0.097 4.244 4.340 0.001 0.000 0.208 25 L C 2.406 179.279 176.870 0.004 0.000 1.077 25 L CA 1.526 56.351 54.840 -0.025 0.000 0.747 25 L CB -0.675 41.355 42.059 -0.048 0.000 0.896 25 L HN 0.253 nan 8.230 nan 0.000 0.432 26 Y N 0.538 120.747 120.300 -0.152 0.000 2.114 26 Y HA -0.307 4.244 4.550 0.001 0.000 0.282 26 Y C 2.264 178.135 175.900 -0.049 0.000 1.165 26 Y CA 1.591 59.594 58.100 -0.161 0.000 1.148 26 Y CB -0.418 37.852 38.460 -0.316 0.000 0.972 26 Y HN -0.013 nan 8.280 nan 0.000 0.504 27 F N -0.568 119.396 119.950 0.023 0.000 2.325 27 F HA -0.124 4.403 4.527 0.001 0.000 0.299 27 F C 2.336 178.139 175.800 0.005 0.000 1.090 27 F CA 0.776 58.762 58.000 -0.023 0.000 1.392 27 F CB -1.053 38.017 39.000 0.117 0.000 1.053 27 F HN 0.097 nan 8.300 nan 0.000 0.521 28 L N -0.641 120.678 121.223 0.160 0.000 1.994 28 L HA -0.224 4.117 4.340 0.001 0.000 0.208 28 L C 2.396 179.266 176.870 0.001 0.000 1.071 28 L CA 1.039 55.928 54.840 0.081 0.000 0.745 28 L CB -0.512 41.574 42.059 0.044 0.000 0.892 28 L HN -0.050 nan 8.230 nan 0.000 0.431 29 V N -0.265 119.624 119.914 -0.041 0.000 2.343 29 V HA -0.331 3.790 4.120 0.001 0.000 0.247 29 V C 2.466 178.494 176.094 -0.111 0.000 1.051 29 V CA 1.882 64.139 62.300 -0.072 0.000 1.036 29 V CB -0.562 31.221 31.823 -0.066 0.000 0.654 29 V HN 0.430 nan 8.190 nan 0.000 0.451 30 K N 0.293 120.587 120.400 -0.177 0.000 2.063 30 K HA -0.151 4.169 4.320 0.001 0.000 0.208 30 K C 1.893 178.399 176.600 -0.157 0.000 1.048 30 K CA 1.586 57.790 56.287 -0.139 0.000 0.928 30 K CB -0.485 31.942 32.500 -0.120 0.000 0.713 30 K HN 0.542 nan 8.250 nan 0.000 0.442 31 G N 0.473 109.138 108.800 -0.224 0.000 3.026 31 G HA2 0.017 3.978 3.960 0.001 0.000 0.208 31 G HA3 0.017 3.978 3.960 0.001 0.000 0.208 31 G C 0.239 174.902 174.900 -0.395 0.000 1.169 31 G CA -0.366 44.268 45.100 -0.776 0.000 0.788 31 G HN 0.155 nan 8.290 nan 0.000 0.533 32 M N 0.519 119.995 119.600 -0.207 0.000 2.252 32 M HA 0.349 4.830 4.480 0.001 0.000 0.348 32 M C 1.578 177.802 176.300 -0.127 0.000 1.334 32 M CA 1.547 56.769 55.300 -0.130 0.000 1.071 32 M CB 0.890 33.443 32.600 -0.078 0.000 1.763 32 M HN 0.299 nan 8.290 nan 0.000 0.452 33 G N 1.921 110.663 108.800 -0.096 0.000 2.336 33 G HA2 -0.227 3.734 3.960 0.001 0.000 0.233 33 G HA3 -0.227 3.734 3.960 0.001 0.000 0.233 33 G C 0.060 174.922 174.900 -0.063 0.000 1.053 33 G CA -0.104 44.958 45.100 -0.064 0.000 0.625 33 G HN 0.599 nan 8.290 nan 0.000 0.511 34 V N 1.931 121.767 119.914 -0.130 0.000 2.720 34 V HA 0.350 4.471 4.120 0.001 0.000 0.307 34 V C 1.593 177.664 176.094 -0.038 0.000 1.071 34 V CA 1.954 64.193 62.300 -0.102 0.000 1.199 34 V CB 1.479 33.114 31.823 -0.314 0.000 0.900 34 V HN 1.309 nan 8.190 nan 0.000 0.494 35 S N 1.209 116.931 115.700 0.036 0.000 2.651 35 S HA 0.076 4.547 4.470 0.001 0.000 0.259 35 S C 0.386 175.014 174.600 0.046 0.000 1.073 35 S CA 0.086 58.302 58.200 0.026 0.000 1.090 35 S CB 0.010 63.227 63.200 0.029 0.000 1.042 35 S HN 0.787 nan 8.310 nan 0.000 0.581 36 D N 4.306 124.764 120.400 0.097 0.000 2.389 36 D HA 0.238 4.879 4.640 0.001 0.000 0.263 36 D C -1.014 175.299 176.300 0.021 0.000 1.255 36 D CA -1.579 52.478 54.000 0.096 0.000 0.914 36 D CB 1.182 42.103 40.800 0.203 0.000 1.116 36 D HN 0.067 nan 8.370 nan 0.000 0.502 37 P HA -0.224 nan 4.420 nan 0.000 0.219 37 P C 0.719 177.991 177.300 -0.047 0.000 1.161 37 P CA 1.363 64.452 63.100 -0.018 0.000 0.909 37 P CB 0.212 31.904 31.700 -0.012 0.000 0.793 38 D N -0.879 119.499 120.400 -0.035 0.000 2.097 38 D HA -0.102 4.539 4.640 0.001 0.000 0.195 38 D C 2.177 178.433 176.300 -0.072 0.000 0.989 38 D CA 1.647 55.604 54.000 -0.072 0.000 0.827 38 D CB -0.742 40.061 40.800 0.005 0.000 0.966 38 D HN 0.049 nan 8.370 nan 0.000 0.456 39 A N 0.572 123.342 122.820 -0.082 0.000 1.908 39 A HA -0.253 4.067 4.320 0.001 0.000 0.218 39 A C 1.993 179.628 177.584 0.084 0.000 1.181 39 A CA 1.652 53.611 52.037 -0.129 0.000 0.627 39 A CB -0.502 18.142 19.000 -0.594 0.000 0.818 39 A HN 0.098 nan 8.150 nan 0.000 0.445 40 K N -0.035 120.374 120.400 0.016 0.000 2.089 40 K HA -0.228 4.093 4.320 0.001 0.000 0.210 40 K C 2.019 178.627 176.600 0.013 0.000 1.048 40 K CA 2.131 58.436 56.287 0.030 0.000 0.926 40 K CB -0.164 32.324 32.500 -0.020 0.000 0.714 40 K HN 0.606 nan 8.250 nan 0.000 0.448 41 K N -0.487 119.845 120.400 -0.113 0.000 2.057 41 K HA -0.097 4.224 4.320 0.001 0.000 0.206 41 K C 1.973 178.457 176.600 -0.193 0.000 1.050 41 K CA 1.373 57.536 56.287 -0.208 0.000 0.935 41 K CB -0.227 32.042 32.500 -0.386 0.000 0.715 41 K HN 0.011 nan 8.250 nan 0.000 0.439 42 F N 0.319 120.230 119.950 -0.064 0.000 2.186 42 F HA -0.123 4.405 4.527 0.001 0.000 0.299 42 F C 2.111 177.802 175.800 -0.183 0.000 1.090 42 F CA 0.992 58.911 58.000 -0.135 0.000 1.307 42 F CB -0.717 38.151 39.000 -0.220 0.000 1.019 42 F HN -0.033 nan 8.300 nan 0.000 0.489 43 Y N -0.258 120.067 120.300 0.041 0.000 2.200 43 Y HA -0.156 4.395 4.550 0.001 0.000 0.290 43 Y C 2.524 178.412 175.900 -0.021 0.000 1.137 43 Y CA 1.145 59.233 58.100 -0.021 0.000 1.163 43 Y CB -0.967 37.478 38.460 -0.026 0.000 0.988 43 Y HN 0.012 nan 8.280 nan 0.000 0.518 44 A N 0.450 123.352 122.820 0.137 0.000 1.851 44 A HA -0.221 4.099 4.320 0.001 0.000 0.216 44 A C 2.231 179.844 177.584 0.049 0.000 1.195 44 A CA 2.119 54.199 52.037 0.072 0.000 0.622 44 A CB -1.167 17.849 19.000 0.028 0.000 0.831 44 A HN 0.472 nan 8.150 nan 0.000 0.444 45 I N -0.509 120.077 120.570 0.025 0.000 2.208 45 I HA -0.236 3.935 4.170 0.001 0.000 0.245 45 I C 2.482 178.611 176.117 0.020 0.000 1.097 45 I CA 1.845 63.163 61.300 0.031 0.000 1.363 45 I CB -0.613 37.409 38.000 0.038 0.000 1.051 45 I HN 0.276 nan 8.210 nan 0.000 0.413 46 T N -0.451 114.081 114.554 -0.037 0.000 2.915 46 T HA -0.109 4.242 4.350 0.001 0.000 0.269 46 T C 1.839 176.440 174.700 -0.165 0.000 1.071 46 T CA 1.648 63.635 62.100 -0.188 0.000 1.132 46 T CB -0.169 68.427 68.868 -0.453 0.000 0.878 46 T HN 0.360 nan 8.240 nan 0.000 0.479 47 T N 1.739 116.298 114.554 0.009 0.000 2.937 47 T HA 0.243 4.593 4.350 0.001 0.000 0.260 47 T C 1.928 176.733 174.700 0.175 0.000 1.051 47 T CA 0.288 62.502 62.100 0.191 0.000 1.141 47 T CB -0.178 68.815 68.868 0.208 0.000 0.879 47 T HN 0.202 nan 8.240 nan 0.000 0.459 48 L N 0.911 122.201 121.223 0.113 0.000 2.083 48 L HA -0.086 4.255 4.340 0.001 0.000 0.209 48 L C 2.526 179.472 176.870 0.127 0.000 1.083 48 L CA 0.891 55.793 54.840 0.103 0.000 0.752 48 L CB -0.389 41.712 42.059 0.071 0.000 0.899 48 L HN 0.146 nan 8.230 nan 0.000 0.433 49 V N 0.755 120.744 119.914 0.124 0.000 2.233 49 V HA -0.181 3.940 4.120 0.001 0.000 0.247 49 V C -0.482 175.726 176.094 0.190 0.000 1.050 49 V CA 2.286 64.671 62.300 0.141 0.000 1.010 49 V CB -1.692 30.191 31.823 0.100 0.000 0.637 49 V HN 0.398 nan 8.190 nan 0.000 0.444 50 P HA 0.017 nan 4.420 nan 0.000 0.236 50 P C 1.339 178.795 177.300 0.260 0.000 1.177 50 P CA 1.466 64.720 63.100 0.257 0.000 0.773 50 P CB 0.141 32.024 31.700 0.305 0.000 0.878 51 A N 0.678 123.634 122.820 0.226 0.000 1.873 51 A HA -0.121 4.199 4.320 0.001 0.000 0.215 51 A C 2.256 179.998 177.584 0.264 0.000 1.186 51 A CA 1.211 53.382 52.037 0.222 0.000 0.616 51 A CB -1.510 17.580 19.000 0.151 0.000 0.823 51 A HN 0.093 nan 8.150 nan 0.000 0.442 52 I N -0.051 120.634 120.570 0.191 0.000 2.208 52 I HA -0.302 3.869 4.170 0.001 0.000 0.245 52 I C 2.924 179.153 176.117 0.187 0.000 1.097 52 I CA 1.204 62.599 61.300 0.159 0.000 1.363 52 I CB -0.266 37.815 38.000 0.135 0.000 1.051 52 I HN 0.351 nan 8.210 nan 0.000 0.413 53 A N 0.435 123.396 122.820 0.234 0.000 1.969 53 A HA -0.233 4.088 4.320 0.001 0.000 0.218 53 A C 2.220 179.995 177.584 0.319 0.000 1.169 53 A CA 1.217 53.422 52.037 0.280 0.000 0.635 53 A CB -0.940 18.249 19.000 0.316 0.000 0.810 53 A HN 0.487 nan 8.150 nan 0.000 0.445 54 F N 2.321 122.369 119.950 0.163 0.000 2.091 54 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 54 F C 2.600 178.481 175.800 0.134 0.000 1.103 54 F CA 2.647 60.728 58.000 0.134 0.000 1.228 54 F CB -0.846 38.207 39.000 0.088 0.000 0.984 54 F HN 0.318 nan 8.300 nan 0.000 0.477 55 T N -1.812 112.701 114.554 -0.069 0.000 2.867 55 T HA -0.159 4.191 4.350 0.001 0.000 0.268 55 T C 1.875 176.457 174.700 -0.198 0.000 1.057 55 T CA 1.383 63.332 62.100 -0.252 0.000 1.136 55 T CB -0.350 68.509 68.868 -0.014 0.000 0.874 55 T HN 0.264 nan 8.240 nan 0.000 0.466 56 M N -0.312 119.237 119.600 -0.085 0.000 2.287 56 M HA 0.197 4.678 4.480 0.001 0.000 0.266 56 M C 2.078 178.236 176.300 -0.237 0.000 1.079 56 M CA 0.913 56.120 55.300 -0.156 0.000 1.146 56 M CB -1.163 31.341 32.600 -0.159 0.000 1.374 56 M HN 0.257 nan 8.290 nan 0.000 0.435 57 Y N 0.832 121.022 120.300 -0.184 0.000 2.114 57 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 57 Y C 2.435 178.215 175.900 -0.200 0.000 1.165 57 Y CA 1.603 59.602 58.100 -0.168 0.000 1.148 57 Y CB -0.581 37.827 38.460 -0.087 0.000 0.972 57 Y HN 0.111 nan 8.280 nan 0.000 0.504 58 L N -0.147 120.964 121.223 -0.186 0.000 2.083 58 L HA -0.211 4.130 4.340 0.001 0.000 0.209 58 L C 2.588 179.378 176.870 -0.134 0.000 1.083 58 L CA 2.178 56.883 54.840 -0.225 0.000 0.752 58 L CB -1.065 40.703 42.059 -0.485 0.000 0.899 58 L HN 0.300 nan 8.230 nan 0.000 0.433 59 S N -1.252 114.356 115.700 -0.154 0.000 2.399 59 S HA -0.242 4.229 4.470 0.001 0.000 0.231 59 S C 1.952 176.514 174.600 -0.063 0.000 1.022 59 S CA 1.569 59.725 58.200 -0.073 0.000 0.983 59 S CB -0.558 62.600 63.200 -0.070 0.000 0.803 59 S HN 0.541 nan 8.310 nan 0.000 0.480 60 M N 0.220 119.734 119.600 -0.143 0.000 2.156 60 M HA 0.107 4.588 4.480 0.001 0.000 0.264 60 M C 2.256 178.587 176.300 0.053 0.000 1.067 60 M CA 1.049 56.310 55.300 -0.064 0.000 1.131 60 M CB -0.502 31.891 32.600 -0.345 0.000 1.368 60 M HN 0.406 nan 8.290 nan 0.000 0.416 61 L N 0.960 122.190 121.223 0.011 0.000 2.042 61 L HA -0.153 4.188 4.340 0.001 0.000 0.210 61 L C 1.842 178.763 176.870 0.085 0.000 1.076 61 L CA 1.885 56.776 54.840 0.084 0.000 0.749 61 L CB -0.417 41.696 42.059 0.089 0.000 0.893 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 L N -1.058 120.197 121.223 0.053 0.000 2.591 62 L HA 0.256 4.597 4.340 0.001 0.000 0.228 62 L C 1.664 178.582 176.870 0.079 0.000 1.133 62 L CA 0.574 55.446 54.840 0.054 0.000 0.880 62 L CB -0.608 41.472 42.059 0.036 0.000 1.033 62 L HN 0.568 nan 8.230 nan 0.000 0.450 63 G N -0.762 108.094 108.800 0.095 0.000 2.213 63 G HA2 -0.405 3.556 3.960 0.001 0.000 0.236 63 G HA3 -0.405 3.556 3.960 0.001 0.000 0.236 63 G C 0.694 175.635 174.900 0.067 0.000 0.991 63 G CA 0.390 45.536 45.100 0.078 0.000 0.629 63 G HN 0.311 nan 8.290 nan 0.000 0.517 64 Y N 1.541 121.835 120.300 -0.010 0.000 2.224 64 Y HA 0.187 4.739 4.550 0.004 0.000 0.289 64 Y C 2.389 178.264 175.900 -0.041 0.000 1.146 64 Y CA 2.577 60.690 58.100 0.022 0.000 1.182 64 Y CB -0.188 38.283 38.460 0.019 0.000 0.983 64 Y HN 0.277 nan 8.280 nan 0.000 0.524 65 G N -0.112 108.534 108.800 -0.256 0.000 3.383 65 G HA2 0.256 4.217 3.960 0.001 0.000 0.251 65 G HA3 0.256 4.217 3.960 0.001 0.000 0.251 65 G C -0.764 173.623 174.900 -0.856 0.000 1.203 65 G CA -0.136 44.400 45.100 -0.940 0.000 0.852 65 G HN 0.201 nan 8.290 nan 0.000 0.531 66 L N 0.248 121.235 121.223 -0.394 0.000 2.341 66 L HA 0.824 5.165 4.340 0.001 0.000 0.278 66 L C -0.390 176.444 176.870 -0.061 0.000 1.005 66 L CA -0.342 54.282 54.840 -0.358 0.000 0.818 66 L CB 2.484 44.266 42.059 -0.462 0.000 1.259 66 L HN -0.054 nan 8.230 nan 0.000 0.418 67 T N 4.434 119.004 114.554 0.027 0.000 2.887 67 T HA 0.633 4.984 4.350 0.001 0.000 0.292 67 T C -0.977 173.715 174.700 -0.012 0.000 1.087 67 T CA -0.774 61.364 62.100 0.064 0.000 1.009 67 T CB 1.020 69.981 68.868 0.154 0.000 1.203 67 T HN 0.519 nan 8.240 nan 0.000 0.518 68 M N 3.262 122.853 119.600 -0.015 0.000 2.180 68 M HA 0.478 4.959 4.480 0.001 0.000 0.350 68 M C -0.970 175.338 176.300 0.014 0.000 1.125 68 M CA -0.719 54.569 55.300 -0.021 0.000 1.031 68 M CB 1.023 33.600 32.600 -0.038 0.000 1.623 68 M HN 0.297 nan 8.290 nan 0.000 0.451 69 V N 5.907 125.851 119.914 0.051 0.000 2.444 69 V HA 0.420 4.540 4.120 0.001 0.000 0.294 69 V C -2.206 173.959 176.094 0.118 0.000 1.022 69 V CA -1.585 60.794 62.300 0.133 0.000 0.850 69 V CB 1.841 33.817 31.823 0.256 0.000 0.992 69 V HN 0.606 nan 8.190 nan 0.000 0.426 70 P HA 0.413 nan 4.420 nan 0.000 0.282 70 P C -1.095 176.320 177.300 0.193 0.000 1.274 70 P CA 0.105 63.230 63.100 0.041 0.000 0.770 70 P CB 0.295 32.019 31.700 0.039 0.000 0.867 71 F N -1.537 118.424 119.950 0.019 0.000 2.678 71 F HA 0.634 5.162 4.527 0.001 0.000 0.308 71 F C 0.700 176.494 175.800 -0.010 0.000 1.118 71 F CA -0.707 57.322 58.000 0.050 0.000 0.959 71 F CB 0.524 39.603 39.000 0.132 0.000 1.305 71 F HN 0.493 nan 8.300 nan 0.000 0.443 72 G N 0.412 109.284 108.800 0.120 0.000 2.203 72 G HA2 0.166 4.126 3.960 0.001 0.000 0.263 72 G HA3 0.166 4.126 3.960 0.001 0.000 0.263 72 G C 1.239 176.076 174.900 -0.106 0.000 1.012 72 G CA 0.931 45.967 45.100 -0.108 0.000 0.749 72 G HN 2.743 nan 8.290 nan 0.000 0.512 73 G N -1.507 107.260 108.800 -0.054 0.000 2.187 73 G HA2 -0.231 3.730 3.960 0.001 0.000 0.261 73 G HA3 -0.231 3.730 3.960 0.001 0.000 0.261 73 G C 0.112 174.952 174.900 -0.100 0.000 1.000 73 G CA 1.224 46.288 45.100 -0.060 0.000 0.718 73 G HN 1.050 nan 8.290 nan 0.000 0.519 74 E N -0.601 119.499 120.200 -0.167 0.000 2.320 74 E HA 0.417 4.767 4.350 0.001 0.000 0.264 74 E C -0.447 176.022 176.600 -0.219 0.000 0.923 74 E CA -0.903 55.381 56.400 -0.195 0.000 0.796 74 E CB 1.071 30.625 29.700 -0.243 0.000 1.262 74 E HN 0.144 nan 8.360 nan 0.000 0.428 75 Q N 1.995 121.693 119.800 -0.170 0.000 2.503 75 Q HA 0.247 4.588 4.340 0.001 0.000 0.227 75 Q C -0.848 175.046 176.000 -0.175 0.000 1.109 75 Q CA -0.211 55.507 55.803 -0.141 0.000 0.922 75 Q CB 0.343 29.029 28.738 -0.087 0.000 1.249 75 Q HN 0.313 nan 8.270 nan 0.000 0.530 76 N N 4.312 122.865 118.700 -0.246 0.000 2.419 76 N HA 0.254 4.995 4.740 0.001 0.000 0.264 76 N C -2.454 173.004 175.510 -0.087 0.000 1.031 76 N CA -1.408 51.494 53.050 -0.246 0.000 0.951 76 N CB 1.314 39.466 38.487 -0.558 0.000 1.101 76 N HN 0.186 nan 8.380 nan 0.000 0.488 77 P HA 0.186 nan 4.420 nan 0.000 0.270 77 P C -0.510 176.741 177.300 -0.081 0.000 1.242 77 P CA 0.050 63.084 63.100 -0.111 0.000 0.768 77 P CB 0.623 32.251 31.700 -0.120 0.000 0.820 78 I N 4.939 125.460 120.570 -0.081 0.000 2.410 78 I HA 0.187 4.358 4.170 0.001 0.000 0.286 78 I C 0.037 176.116 176.117 -0.062 0.000 1.009 78 I CA -1.089 60.227 61.300 0.026 0.000 1.111 78 I CB 0.995 39.086 38.000 0.150 0.000 1.262 78 I HN 0.275 nan 8.210 nan 0.000 0.443 79 Y N 6.179 126.491 120.300 0.021 0.000 2.620 79 Y HA 0.009 4.559 4.550 0.001 0.000 0.352 79 Y C 1.418 177.251 175.900 -0.110 0.000 1.140 79 Y CA -0.129 57.884 58.100 -0.146 0.000 1.529 79 Y CB 0.198 38.522 38.460 -0.227 0.000 1.321 79 Y HN 0.641 nan 8.280 nan 0.000 0.501 80 W N 0.799 122.145 121.300 0.077 0.000 2.519 80 W HA 0.005 4.665 4.660 0.000 0.000 0.266 80 W C 1.113 177.674 176.519 0.071 0.000 1.253 80 W CA 0.855 58.289 57.345 0.147 0.000 1.274 80 W CB -0.690 28.787 29.460 0.028 0.000 1.114 80 W HN 0.520 nan 8.180 nan 0.000 0.596 81 A N 2.215 124.585 122.820 -0.750 0.000 2.125 81 A HA -0.158 4.163 4.320 0.001 0.000 0.219 81 A C 2.165 179.436 177.584 -0.522 0.000 1.156 81 A CA 1.329 52.899 52.037 -0.779 0.000 0.671 81 A CB -0.696 17.741 19.000 -0.940 0.000 0.794 81 A HN 0.399 nan 8.150 nan 0.000 0.459 82 R N -1.515 118.556 120.500 -0.716 0.000 2.096 82 R HA -0.157 4.184 4.340 0.001 0.000 0.235 82 R C 1.707 177.177 176.300 -1.383 0.000 1.127 82 R CA 1.694 57.022 56.100 -1.287 0.000 0.968 82 R CB -0.586 28.521 30.300 -1.987 0.000 0.861 82 R HN 0.684 nan 8.270 nan 0.000 0.440 83 Y N 0.969 120.932 120.300 -0.562 0.000 2.293 83 Y HA -0.043 4.507 4.550 0.001 0.000 0.291 83 Y C 2.648 178.490 175.900 -0.096 0.000 1.137 83 Y CA 0.771 58.721 58.100 -0.250 0.000 1.202 83 Y CB -0.419 38.015 38.460 -0.043 0.000 0.990 83 Y HN 0.099 nan 8.280 nan 0.000 0.537 84 A N 0.129 123.019 122.820 0.116 0.000 1.902 84 A HA -0.230 4.091 4.320 0.001 0.000 0.217 84 A C 2.030 179.748 177.584 0.223 0.000 1.181 84 A CA 1.908 54.072 52.037 0.210 0.000 0.623 84 A CB -0.763 18.447 19.000 0.351 0.000 0.818 84 A HN 0.448 nan 8.150 nan 0.000 0.443 85 D N -0.841 119.582 120.400 0.039 0.000 2.095 85 D HA -0.205 4.436 4.640 0.001 0.000 0.192 85 D C 1.770 178.176 176.300 0.175 0.000 0.990 85 D CA 1.536 55.576 54.000 0.067 0.000 0.836 85 D CB -0.408 40.305 40.800 -0.143 0.000 0.979 85 D HN 0.525 nan 8.370 nan 0.000 0.447 86 W N 0.702 121.955 121.300 -0.078 0.000 2.374 86 W HA -0.066 4.595 4.660 0.002 0.000 0.288 86 W C 2.348 178.788 176.519 -0.132 0.000 1.218 86 W CA 0.095 57.343 57.345 -0.162 0.000 1.245 86 W CB -1.509 27.784 29.460 -0.278 0.000 1.126 86 W HN 0.149 nan 8.180 nan 0.000 0.545 87 L N -0.586 120.680 121.223 0.073 0.000 2.127 87 L HA -0.198 4.143 4.340 0.001 0.000 0.211 87 L C 1.935 178.625 176.870 -0.301 0.000 1.089 87 L CA 2.031 56.762 54.840 -0.181 0.000 0.757 87 L CB -0.846 40.999 42.059 -0.356 0.000 0.899 87 L HN -0.185 nan 8.230 nan 0.000 0.434 88 F N -1.376 118.632 119.950 0.097 0.000 2.437 88 F HA 0.066 4.595 4.527 0.003 0.000 0.288 88 F C 2.493 178.339 175.800 0.076 0.000 1.085 88 F CA 1.051 59.100 58.000 0.081 0.000 1.430 88 F CB -1.155 37.892 39.000 0.078 0.000 1.120 88 F HN 0.116 nan 8.300 nan 0.000 0.556 89 T N -2.939 111.771 114.554 0.260 0.000 2.942 89 T HA -0.103 4.248 4.350 0.001 0.000 0.265 89 T C 1.970 176.717 174.700 0.079 0.000 1.062 89 T CA 1.460 63.660 62.100 0.167 0.000 1.139 89 T CB -1.067 67.898 68.868 0.163 0.000 0.883 89 T HN 0.312 nan 8.240 nan 0.000 0.468 90 T N 0.428 114.989 114.554 0.011 0.000 2.857 90 T HA 0.048 4.399 4.350 0.001 0.000 0.266 90 T C -0.339 174.456 174.700 0.158 0.000 1.048 90 T CA 0.639 62.712 62.100 -0.045 0.000 1.139 90 T CB -1.534 67.118 68.868 -0.360 0.000 0.874 90 T HN 0.328 nan 8.240 nan 0.000 0.455 91 P HA 0.061 nan 4.420 nan 0.000 0.218 91 P C 1.740 179.119 177.300 0.130 0.000 1.149 91 P CA 0.706 63.890 63.100 0.139 0.000 0.817 91 P CB -0.252 31.512 31.700 0.106 0.000 0.785 92 L N -1.178 120.119 121.223 0.124 0.000 2.046 92 L HA -0.138 4.203 4.340 0.001 0.000 0.208 92 L C 2.763 179.682 176.870 0.080 0.000 1.077 92 L CA 1.176 56.077 54.840 0.100 0.000 0.747 92 L CB -0.906 41.215 42.059 0.104 0.000 0.896 92 L HN -0.097 nan 8.230 nan 0.000 0.432 93 L N -0.673 120.589 121.223 0.065 0.000 2.017 93 L HA -0.256 4.085 4.340 0.001 0.000 0.208 93 L C 2.476 179.370 176.870 0.040 0.000 1.073 93 L CA 1.266 56.087 54.840 -0.032 0.000 0.745 93 L CB -0.403 41.623 42.059 -0.055 0.000 0.894 93 L HN 0.253 nan 8.230 nan 0.000 0.432 94 L N -0.769 120.525 121.223 0.119 0.000 2.131 94 L HA -0.244 4.097 4.340 0.001 0.000 0.210 94 L C 2.497 179.430 176.870 0.105 0.000 1.092 94 L CA 0.850 55.744 54.840 0.090 0.000 0.759 94 L CB -0.327 41.807 42.059 0.125 0.000 0.903 94 L HN 0.331 nan 8.230 nan 0.000 0.435 95 L N -0.159 121.124 121.223 0.101 0.000 2.083 95 L HA -0.230 4.111 4.340 0.001 0.000 0.209 95 L C 2.282 179.213 176.870 0.102 0.000 1.083 95 L CA 1.367 56.254 54.840 0.078 0.000 0.752 95 L CB -0.399 41.693 42.059 0.055 0.000 0.899 95 L HN 0.419 nan 8.230 nan 0.000 0.433 96 N N 0.098 118.901 118.700 0.171 0.000 2.120 96 N HA -0.176 4.565 4.740 0.001 0.000 0.188 96 N C 1.898 177.606 175.510 0.330 0.000 1.024 96 N CA 1.161 54.415 53.050 0.339 0.000 0.852 96 N CB -0.253 38.473 38.487 0.399 0.000 1.003 96 N HN 0.322 nan 8.380 nan 0.000 0.424 97 L N 0.357 121.724 121.223 0.240 0.000 2.017 97 L HA -0.103 4.238 4.340 0.001 0.000 0.208 97 L C 2.377 179.234 176.870 -0.022 0.000 1.073 97 L CA 1.214 56.174 54.840 0.199 0.000 0.745 97 L CB -0.511 41.693 42.059 0.240 0.000 0.894 97 L HN 0.109 nan 8.230 nan 0.000 0.432 98 A N -0.138 122.670 122.820 -0.020 0.000 1.930 98 A HA -0.139 4.181 4.320 0.001 0.000 0.217 98 A C 2.270 179.764 177.584 -0.150 0.000 1.175 98 A CA 1.236 53.188 52.037 -0.141 0.000 0.627 98 A CB -0.582 18.425 19.000 0.012 0.000 0.815 98 A HN 0.334 nan 8.150 nan 0.000 0.443 99 L N -1.207 119.995 121.223 -0.034 0.000 2.027 99 L HA -0.163 4.178 4.340 0.001 0.000 0.206 99 L C 2.512 179.421 176.870 0.065 0.000 1.074 99 L CA 0.812 55.632 54.840 -0.034 0.000 0.745 99 L CB -0.442 41.527 42.059 -0.149 0.000 0.898 99 L HN 0.344 nan 8.230 nan 0.000 0.433 100 L N 0.040 121.386 121.223 0.204 0.000 1.997 100 L HA -0.209 4.132 4.340 0.001 0.000 0.216 100 L C 2.294 179.074 176.870 -0.151 0.000 1.074 100 L CA 2.134 57.034 54.840 0.100 0.000 0.763 100 L CB -0.635 41.433 42.059 0.014 0.000 0.890 100 L HN 0.268 nan 8.230 nan 0.000 0.434 101 V N -3.165 116.500 119.914 -0.416 0.000 3.577 101 V HA 0.197 4.318 4.120 0.001 0.000 0.294 101 V C 0.633 176.502 176.094 -0.374 0.000 1.317 101 V CA 0.493 62.454 62.300 -0.565 0.000 1.169 101 V CB -0.806 30.320 31.823 -1.162 0.000 1.011 101 V HN 0.623 nan 8.190 nan 0.000 0.426 102 D N 0.691 120.951 120.400 -0.233 0.000 2.705 102 D HA -0.174 4.467 4.640 0.001 0.000 0.240 102 D C 0.318 176.531 176.300 -0.144 0.000 1.137 102 D CA 0.890 54.803 54.000 -0.146 0.000 0.677 102 D CB -1.125 39.613 40.800 -0.103 0.000 1.049 102 D HN 1.182 nan 8.370 nan 0.000 0.427 103 A N 1.187 123.903 122.820 -0.172 0.000 2.445 103 A HA 0.328 4.649 4.320 0.001 0.000 0.242 103 A C 0.569 178.162 177.584 0.016 0.000 1.075 103 A CA 0.007 52.012 52.037 -0.053 0.000 0.777 103 A CB 0.414 19.434 19.000 0.033 0.000 1.013 103 A HN 0.334 nan 8.150 nan 0.000 0.493 104 D N 0.860 121.297 120.400 0.062 0.000 2.443 104 D HA 0.001 4.642 4.640 0.001 0.000 0.234 104 D C 1.360 177.693 176.300 0.055 0.000 1.172 104 D CA 0.416 54.447 54.000 0.052 0.000 0.878 104 D CB 0.517 41.354 40.800 0.062 0.000 1.204 104 D HN 0.620 nan 8.370 nan 0.000 0.453 105 Q N 1.010 120.833 119.800 0.038 0.000 2.135 105 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 105 Q C 1.934 177.966 176.000 0.053 0.000 0.981 105 Q CA 1.400 57.226 55.803 0.039 0.000 0.856 105 Q CB -0.085 28.669 28.738 0.026 0.000 0.902 105 Q HN 0.653 nan 8.270 nan 0.000 0.425 106 G N -0.202 108.631 108.800 0.054 0.000 2.448 106 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 106 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 106 G C 1.299 176.247 174.900 0.080 0.000 1.135 106 G CA 1.033 46.168 45.100 0.059 0.000 0.784 106 G HN 0.252 nan 8.290 nan 0.000 0.543 107 T N 1.212 115.821 114.554 0.093 0.000 2.857 107 T HA 0.044 4.394 4.350 0.001 0.000 0.266 107 T C 2.358 177.139 174.700 0.134 0.000 1.048 107 T CA 0.501 62.669 62.100 0.115 0.000 1.139 107 T CB -0.038 68.919 68.868 0.147 0.000 0.874 107 T HN 0.240 nan 8.240 nan 0.000 0.455 108 I N 0.533 121.175 120.570 0.120 0.000 2.315 108 I HA -0.092 4.079 4.170 0.001 0.000 0.248 108 I C 2.224 178.399 176.117 0.096 0.000 1.117 108 I CA 0.830 62.195 61.300 0.108 0.000 1.404 108 I CB -0.245 37.800 38.000 0.075 0.000 1.071 108 I HN 0.143 nan 8.210 nan 0.000 0.419 109 L N 0.765 122.037 121.223 0.081 0.000 2.056 109 L HA -0.123 4.218 4.340 0.001 0.000 0.207 109 L C 2.610 179.531 176.870 0.085 0.000 1.078 109 L CA 1.833 56.715 54.840 0.070 0.000 0.749 109 L CB -0.522 41.568 42.059 0.053 0.000 0.901 109 L HN 0.190 nan 8.230 nan 0.000 0.433 110 A N -0.731 122.155 122.820 0.110 0.000 1.940 110 A HA -0.185 4.136 4.320 0.001 0.000 0.219 110 A C 2.233 179.940 177.584 0.204 0.000 1.176 110 A CA 1.940 54.072 52.037 0.159 0.000 0.631 110 A CB -0.783 18.358 19.000 0.234 0.000 0.814 110 A HN 0.465 nan 8.150 nan 0.000 0.446 111 L N -0.898 120.431 121.223 0.177 0.000 2.023 111 L HA -0.128 4.213 4.340 0.001 0.000 0.205 111 L C 2.566 179.524 176.870 0.147 0.000 1.073 111 L CA 1.044 55.988 54.840 0.173 0.000 0.745 111 L CB -0.523 41.626 42.059 0.149 0.000 0.900 111 L HN 0.234 nan 8.230 nan 0.000 0.435 112 V N 0.168 120.152 119.914 0.117 0.000 2.332 112 V HA -0.249 3.871 4.120 0.001 0.000 0.248 112 V C 2.572 178.710 176.094 0.074 0.000 1.055 112 V CA 2.100 64.457 62.300 0.094 0.000 1.038 112 V CB -1.313 30.557 31.823 0.078 0.000 0.651 112 V HN 0.598 nan 8.190 nan 0.000 0.450 113 G N -0.548 108.292 108.800 0.066 0.000 2.421 113 G HA2 -0.201 3.759 3.960 0.001 0.000 0.216 113 G HA3 -0.201 3.759 3.960 0.001 0.000 0.216 113 G C 1.801 176.722 174.900 0.035 0.000 1.171 113 G CA 1.024 46.146 45.100 0.037 0.000 0.775 113 G HN 0.612 nan 8.290 nan 0.000 0.543 114 A N 0.742 123.601 122.820 0.066 0.000 1.917 114 A HA -0.157 4.164 4.320 0.001 0.000 0.219 114 A C 2.121 179.756 177.584 0.084 0.000 1.182 114 A CA 2.199 54.282 52.037 0.076 0.000 0.633 114 A CB -0.587 18.550 19.000 0.229 0.000 0.819 114 A HN 0.390 nan 8.150 nan 0.000 0.448 115 D N -0.639 119.825 120.400 0.106 0.000 2.144 115 D HA -0.083 4.557 4.640 0.001 0.000 0.200 115 D C 2.034 178.360 176.300 0.042 0.000 0.978 115 D CA 1.432 55.492 54.000 0.099 0.000 0.833 115 D CB -0.279 40.602 40.800 0.135 0.000 0.961 115 D HN 0.382 nan 8.370 nan 0.000 0.470 116 G N 0.702 109.516 108.800 0.024 0.000 2.421 116 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 116 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 116 G C 1.929 176.821 174.900 -0.013 0.000 1.143 116 G CA 0.130 45.223 45.100 -0.012 0.000 0.784 116 G HN 0.296 nan 8.290 nan 0.000 0.541 117 I N 0.222 120.790 120.570 -0.002 0.000 2.202 117 I HA -0.166 4.005 4.170 0.001 0.000 0.242 117 I C 2.761 178.876 176.117 -0.002 0.000 1.091 117 I CA 1.097 62.394 61.300 -0.006 0.000 1.368 117 I CB -0.186 37.808 38.000 -0.010 0.000 1.058 117 I HN 0.212 nan 8.210 nan 0.000 0.410 118 M N 0.790 120.392 119.600 0.003 0.000 2.110 118 M HA -0.290 4.191 4.480 0.001 0.000 0.257 118 M C 2.242 178.543 176.300 0.002 0.000 1.071 118 M CA 2.211 57.504 55.300 -0.011 0.000 1.096 118 M CB -0.064 32.537 32.600 0.003 0.000 1.300 118 M HN 0.103 nan 8.290 nan 0.000 0.411 119 I N -0.043 120.547 120.570 0.033 0.000 2.286 119 I HA -0.117 4.053 4.170 0.001 0.000 0.245 119 I C 2.692 178.850 176.117 0.068 0.000 1.104 119 I CA 1.632 63.008 61.300 0.128 0.000 1.397 119 I CB -2.383 35.696 38.000 0.131 0.000 1.072 119 I HN 0.455 nan 8.210 nan 0.000 0.417 120 G N 0.934 109.723 108.800 -0.017 0.000 2.408 120 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 120 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 120 G C 1.694 176.492 174.900 -0.171 0.000 1.150 120 G CA 1.455 46.496 45.100 -0.097 0.000 0.776 120 G HN 0.485 nan 8.290 nan 0.000 0.542 121 T N -1.191 113.304 114.554 -0.099 0.000 2.904 121 T HA 0.088 4.439 4.350 0.001 0.000 0.267 121 T C 2.446 177.067 174.700 -0.131 0.000 1.059 121 T CA 1.390 63.432 62.100 -0.098 0.000 1.137 121 T CB -0.447 68.522 68.868 0.169 0.000 0.879 121 T HN 0.201 nan 8.240 nan 0.000 0.467 122 G N 1.579 110.323 108.800 -0.094 0.000 2.422 122 G HA2 -0.098 3.863 3.960 0.001 0.000 0.218 122 G HA3 -0.098 3.863 3.960 0.001 0.000 0.218 122 G C 1.437 176.180 174.900 -0.263 0.000 1.146 122 G CA 0.981 46.024 45.100 -0.096 0.000 0.769 122 G HN 0.480 nan 8.290 nan 0.000 0.547 123 L N 0.759 121.696 121.223 -0.476 0.000 2.072 123 L HA 0.082 4.423 4.340 0.001 0.000 0.205 123 L C 2.878 179.437 176.870 -0.519 0.000 1.079 123 L CA 1.319 55.653 54.840 -0.844 0.000 0.752 123 L CB -0.570 41.167 42.059 -0.536 0.000 0.906 123 L HN 0.062 nan 8.230 nan 0.000 0.436 124 V N 0.442 120.053 119.914 -0.504 0.000 2.287 124 V HA -0.245 3.875 4.120 0.001 0.000 0.248 124 V C 2.640 178.390 176.094 -0.573 0.000 1.053 124 V CA 1.909 63.812 62.300 -0.662 0.000 1.027 124 V CB -1.720 29.402 31.823 -1.168 0.000 0.646 124 V HN 0.639 nan 8.190 nan 0.000 0.447 125 G N -0.558 108.015 108.800 -0.377 0.000 2.422 125 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 125 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 125 G C 1.735 176.729 174.900 0.158 0.000 1.146 125 G CA 0.985 46.106 45.100 0.034 0.000 0.769 125 G HN 0.627 nan 8.290 nan 0.000 0.547 126 A N 0.264 123.174 122.820 0.149 0.000 1.972 126 A HA 0.177 4.498 4.320 0.001 0.000 0.219 126 A C 2.203 179.784 177.584 -0.006 0.000 1.169 126 A CA 1.011 53.144 52.037 0.160 0.000 0.635 126 A CB -0.207 18.839 19.000 0.077 0.000 0.810 126 A HN 0.373 nan 8.150 nan 0.000 0.446 127 L N -0.693 120.474 121.223 -0.093 0.000 2.640 127 L HA 0.091 4.431 4.340 0.001 0.000 0.230 127 L C 0.263 177.099 176.870 -0.057 0.000 1.123 127 L CA -0.196 54.601 54.840 -0.071 0.000 0.900 127 L CB -0.107 41.872 42.059 -0.134 0.000 1.146 127 L HN 0.081 nan 8.230 nan 0.000 0.484 128 T N 0.861 115.368 114.554 -0.078 0.000 2.870 128 T HA 0.074 4.425 4.350 0.001 0.000 0.300 128 T C 1.148 175.863 174.700 0.026 0.000 0.989 128 T CA 0.101 62.200 62.100 -0.003 0.000 1.139 128 T CB 0.990 69.911 68.868 0.089 0.000 0.920 128 T HN 0.216 nan 8.240 nan 0.000 0.537 129 K N 1.691 122.148 120.400 0.094 0.000 2.404 129 K HA 0.166 4.486 4.320 0.001 0.000 0.194 129 K C 0.075 176.763 176.600 0.147 0.000 1.023 129 K CA 0.084 56.459 56.287 0.147 0.000 1.094 129 K CB 0.542 33.119 32.500 0.129 0.000 0.841 129 K HN 0.290 nan 8.250 nan 0.000 0.523 130 V N 2.436 122.407 119.914 0.096 0.000 2.348 130 V HA -0.005 4.116 4.120 0.001 0.000 0.270 130 V C 0.712 176.815 176.094 0.016 0.000 1.037 130 V CA -0.493 61.798 62.300 -0.015 0.000 0.872 130 V CB 0.398 32.042 31.823 -0.298 0.000 1.002 130 V HN 0.190 nan 8.190 nan 0.000 0.464 131 Y N 4.523 124.821 120.300 -0.003 0.000 2.081 131 Y HA -0.291 4.260 4.550 0.001 0.000 0.280 131 Y C 2.527 178.523 175.900 0.160 0.000 1.163 131 Y CA 2.463 60.607 58.100 0.072 0.000 1.135 131 Y CB -0.082 38.501 38.460 0.204 0.000 0.970 131 Y HN 0.608 nan 8.280 nan 0.000 0.498 132 S N -0.582 115.185 115.700 0.111 0.000 2.370 132 S HA -0.226 4.244 4.470 0.001 0.000 0.226 132 S C 1.698 176.456 174.600 0.264 0.000 1.033 132 S CA 1.567 59.862 58.200 0.159 0.000 1.011 132 S CB -0.690 62.565 63.200 0.092 0.000 0.852 132 S HN 0.545 nan 8.310 nan 0.000 0.457 133 Y N 1.796 122.159 120.300 0.105 0.000 2.421 133 Y HA 0.066 4.617 4.550 0.001 0.000 0.292 133 Y C 2.220 178.189 175.900 0.116 0.000 1.136 133 Y CA -0.089 58.054 58.100 0.071 0.000 1.255 133 Y CB -0.777 37.752 38.460 0.116 0.000 0.991 133 Y HN 0.202 nan 8.280 nan 0.000 0.552 134 R N -0.739 119.850 120.500 0.147 0.000 2.117 134 R HA -0.196 4.145 4.340 0.001 0.000 0.243 134 R C 1.733 178.042 176.300 0.015 0.000 1.143 134 R CA 1.940 58.040 56.100 -0.001 0.000 0.968 134 R CB -0.620 29.370 30.300 -0.516 0.000 0.863 134 R HN 0.288 nan 8.270 nan 0.000 0.444 135 F N -0.579 119.474 119.950 0.172 0.000 2.512 135 F HA -0.039 4.490 4.527 0.002 0.000 0.296 135 F C 2.187 178.109 175.800 0.204 0.000 1.110 135 F CA 0.284 58.408 58.000 0.208 0.000 1.446 135 F CB -0.274 38.742 39.000 0.026 0.000 1.092 135 F HN -0.229 nan 8.300 nan 0.000 0.554 136 V N -1.032 119.007 119.914 0.208 0.000 2.407 136 V HA -0.294 3.827 4.120 0.001 0.000 0.248 136 V C 1.944 177.959 176.094 -0.132 0.000 1.055 136 V CA 1.646 63.920 62.300 -0.043 0.000 1.049 136 V CB -0.816 30.832 31.823 -0.292 0.000 0.662 136 V HN 0.430 nan 8.190 nan 0.000 0.455 137 W N -1.357 119.986 121.300 0.070 0.000 2.388 137 W HA -0.115 4.546 4.660 0.002 0.000 0.294 137 W C 2.424 178.897 176.519 -0.077 0.000 1.212 137 W CA 0.755 58.087 57.345 -0.022 0.000 1.271 137 W CB -0.548 28.886 29.460 -0.043 0.000 1.126 137 W HN 0.318 nan 8.180 nan 0.000 0.535 138 W N 1.413 122.688 121.300 -0.040 0.000 2.318 138 W HA -0.305 4.356 4.660 0.001 0.000 0.313 138 W C 2.395 178.867 176.519 -0.079 0.000 1.221 138 W CA 3.261 60.461 57.345 -0.241 0.000 1.266 138 W CB -0.712 28.644 29.460 -0.174 0.000 1.150 138 W HN -0.128 nan 8.180 nan 0.000 0.496 139 A N 0.160 123.068 122.820 0.146 0.000 1.877 139 A HA -0.181 4.139 4.320 0.001 0.000 0.216 139 A C 1.979 179.456 177.584 -0.179 0.000 1.186 139 A CA 2.070 54.077 52.037 -0.051 0.000 0.620 139 A CB -1.052 18.031 19.000 0.139 0.000 0.822 139 A HN 0.385 nan 8.150 nan 0.000 0.443 140 I N -0.601 119.906 120.570 -0.106 0.000 2.286 140 I HA -0.209 3.961 4.170 0.001 0.000 0.248 140 I C 2.805 178.856 176.117 -0.110 0.000 1.115 140 I CA 1.477 62.720 61.300 -0.095 0.000 1.392 140 I CB -0.171 37.800 38.000 -0.048 0.000 1.065 140 I HN 0.391 nan 8.210 nan 0.000 0.418 141 S N -0.117 115.497 115.700 -0.142 0.000 2.382 141 S HA -0.187 4.284 4.470 0.001 0.000 0.228 141 S C 2.101 176.544 174.600 -0.263 0.000 1.027 141 S CA 2.181 60.275 58.200 -0.177 0.000 0.991 141 S CB -0.323 62.741 63.200 -0.227 0.000 0.823 141 S HN 0.430 nan 8.310 nan 0.000 0.469 142 T N 1.839 116.112 114.554 -0.469 0.000 2.821 142 T HA 0.094 4.445 4.350 0.001 0.000 0.267 142 T C 2.054 176.620 174.700 -0.223 0.000 1.046 142 T CA 1.175 62.991 62.100 -0.473 0.000 1.139 142 T CB -0.603 67.723 68.868 -0.903 0.000 0.871 142 T HN 0.523 nan 8.240 nan 0.000 0.454 143 A N 1.336 124.045 122.820 -0.184 0.000 1.972 143 A HA 0.158 4.479 4.320 0.001 0.000 0.219 143 A C 2.585 180.166 177.584 -0.006 0.000 1.169 143 A CA 1.732 53.724 52.037 -0.076 0.000 0.635 143 A CB -0.914 18.041 19.000 -0.075 0.000 0.810 143 A HN 0.501 nan 8.150 nan 0.000 0.446 144 A N -0.730 122.078 122.820 -0.020 0.000 1.930 144 A HA -0.079 4.242 4.320 0.001 0.000 0.217 144 A C 2.230 179.886 177.584 0.121 0.000 1.175 144 A CA 1.682 53.750 52.037 0.052 0.000 0.627 144 A CB -0.502 18.509 19.000 0.019 0.000 0.815 144 A HN 0.593 nan 8.150 nan 0.000 0.443 145 M N -0.463 119.169 119.600 0.052 0.000 2.086 145 M HA -0.115 4.366 4.480 0.001 0.000 0.261 145 M C 1.895 178.267 176.300 0.120 0.000 1.067 145 M CA 1.666 57.024 55.300 0.096 0.000 1.116 145 M CB -0.283 32.343 32.600 0.043 0.000 1.348 145 M HN 0.425 nan 8.290 nan 0.000 0.407 146 L N -1.036 120.240 121.223 0.089 0.000 2.083 146 L HA -0.237 4.104 4.340 0.001 0.000 0.209 146 L C 2.505 179.477 176.870 0.170 0.000 1.083 146 L CA 1.324 56.235 54.840 0.118 0.000 0.752 146 L CB -0.973 41.130 42.059 0.074 0.000 0.899 146 L HN 0.354 nan 8.230 nan 0.000 0.433 147 Y N 0.907 121.239 120.300 0.054 0.000 2.128 147 Y HA -0.300 4.251 4.550 0.001 0.000 0.284 147 Y C 2.395 178.379 175.900 0.139 0.000 1.154 147 Y CA 1.680 59.826 58.100 0.076 0.000 1.149 147 Y CB -0.190 38.279 38.460 0.015 0.000 0.976 147 Y HN 0.007 nan 8.280 nan 0.000 0.505 148 I N -0.333 120.314 120.570 0.127 0.000 2.163 148 I HA -0.369 3.802 4.170 0.001 0.000 0.243 148 I C 2.352 178.446 176.117 -0.038 0.000 1.085 148 I CA 1.498 62.817 61.300 0.031 0.000 1.347 148 I CB -0.504 37.565 38.000 0.115 0.000 1.044 148 I HN 0.258 nan 8.210 nan 0.000 0.408 149 L N -0.751 120.499 121.223 0.044 0.000 2.083 149 L HA -0.268 4.073 4.340 0.001 0.000 0.209 149 L C 2.688 179.680 176.870 0.202 0.000 1.083 149 L CA 1.497 56.392 54.840 0.092 0.000 0.752 149 L CB -0.912 41.260 42.059 0.189 0.000 0.899 149 L HN 0.269 nan 8.230 nan 0.000 0.433 150 Y N 0.761 121.101 120.300 0.068 0.000 2.081 150 Y HA -0.287 4.263 4.550 0.001 0.000 0.280 150 Y C 2.496 178.416 175.900 0.033 0.000 1.163 150 Y CA 1.958 60.139 58.100 0.134 0.000 1.135 150 Y CB -0.404 38.009 38.460 -0.078 0.000 0.970 150 Y HN -0.176 nan 8.280 nan 0.000 0.498 151 V N 0.563 120.372 119.914 -0.175 0.000 2.343 151 V HA -0.329 3.791 4.120 0.001 0.000 0.247 151 V C 2.444 178.194 176.094 -0.572 0.000 1.051 151 V CA 1.986 64.040 62.300 -0.411 0.000 1.036 151 V CB -0.787 30.763 31.823 -0.455 0.000 0.654 151 V HN 0.463 nan 8.190 nan 0.000 0.451 152 L N -1.721 119.292 121.223 -0.350 0.000 2.261 152 L HA -0.158 4.183 4.340 0.001 0.000 0.216 152 L C 2.144 178.831 176.870 -0.303 0.000 1.114 152 L CA 1.547 56.261 54.840 -0.210 0.000 0.777 152 L CB -0.436 41.452 42.059 -0.286 0.000 0.910 152 L HN 0.308 nan 8.230 nan 0.000 0.440 153 F N -2.367 117.383 119.950 -0.333 0.000 2.602 153 F HA 0.123 4.651 4.527 0.002 0.000 0.284 153 F C 1.505 176.794 175.800 -0.852 0.000 1.111 153 F CA 0.392 58.048 58.000 -0.573 0.000 1.405 153 F CB 0.234 38.720 39.000 -0.857 0.000 1.121 153 F HN -0.146 nan 8.300 nan 0.000 0.603 154 F N -1.767 117.990 119.950 -0.323 0.000 2.767 154 F HA 0.351 4.879 4.527 0.001 0.000 0.323 154 F C 2.085 177.658 175.800 -0.379 0.000 1.091 154 F CA 0.163 57.919 58.000 -0.407 0.000 1.192 154 F CB -0.235 38.288 39.000 -0.795 0.000 1.056 154 F HN -0.124 nan 8.300 nan 0.000 0.571 155 G N -0.475 108.087 108.800 -0.397 0.000 2.939 155 G HA2 0.151 4.111 3.960 0.001 0.000 0.210 155 G HA3 0.151 4.111 3.960 0.001 0.000 0.210 155 G C 0.164 174.763 174.900 -0.502 0.000 1.160 155 G CA 0.352 45.163 45.100 -0.481 0.000 0.770 155 G HN 0.044 nan 8.290 nan 0.000 0.543 163 M N 0.567 120.145 119.600 -0.036 0.000 2.705 163 M HA 0.684 5.165 4.480 0.001 0.000 0.311 163 M C -0.206 176.076 176.300 -0.030 0.000 1.214 163 M CA -0.888 54.384 55.300 -0.048 0.000 0.920 163 M CB 1.116 33.663 32.600 -0.089 0.000 1.687 163 M HN 0.313 nan 8.290 nan 0.000 0.481 164 R N 0.213 120.697 120.500 -0.026 0.000 2.537 164 R HA 0.228 4.569 4.340 0.001 0.000 0.280 164 R C -2.232 174.060 176.300 -0.013 0.000 1.058 164 R CA -1.428 54.664 56.100 -0.013 0.000 1.057 164 R CB -0.450 29.847 30.300 -0.005 0.000 0.973 164 R HN 0.418 nan 8.270 nan 0.000 0.438 165 P HA -0.253 nan 4.420 nan 0.000 0.217 165 P C 0.461 177.755 177.300 -0.010 0.000 1.148 165 P CA 1.583 64.679 63.100 -0.008 0.000 0.834 165 P CB 0.157 31.853 31.700 -0.007 0.000 0.783 166 E N -0.851 119.342 120.200 -0.012 0.000 2.047 166 E HA -0.101 4.250 4.350 0.001 0.000 0.191 166 E C 1.956 178.540 176.600 -0.027 0.000 0.987 166 E CA 0.934 57.324 56.400 -0.018 0.000 0.799 166 E CB -1.303 28.391 29.700 -0.009 0.000 0.752 166 E HN -0.002 nan 8.360 nan 0.000 0.449 167 V N 1.779 121.678 119.914 -0.024 0.000 2.287 167 V HA -0.308 3.813 4.120 0.001 0.000 0.248 167 V C 2.501 178.596 176.094 0.002 0.000 1.053 167 V CA 1.966 64.245 62.300 -0.034 0.000 1.027 167 V CB -0.886 30.910 31.823 -0.046 0.000 0.646 167 V HN 0.448 nan 8.190 nan 0.000 0.447 168 A N -0.582 122.243 122.820 0.008 0.000 1.883 168 A HA -0.268 4.053 4.320 0.001 0.000 0.217 168 A C 2.581 180.205 177.584 0.066 0.000 1.186 168 A CA 2.431 54.505 52.037 0.062 0.000 0.624 168 A CB -0.890 18.130 19.000 0.032 0.000 0.822 168 A HN 0.510 nan 8.150 nan 0.000 0.444 169 S N -1.236 114.468 115.700 0.007 0.000 2.356 169 S HA -0.145 4.326 4.470 0.001 0.000 0.223 169 S C 2.042 176.603 174.600 -0.066 0.000 1.032 169 S CA 2.275 60.458 58.200 -0.029 0.000 1.005 169 S CB -0.584 62.596 63.200 -0.034 0.000 0.867 169 S HN 0.595 nan 8.310 nan 0.000 0.449 170 T N 1.232 115.745 114.554 -0.068 0.000 2.857 170 T HA 0.046 4.397 4.350 0.001 0.000 0.266 170 T C 1.315 175.927 174.700 -0.147 0.000 1.048 170 T CA 1.146 63.168 62.100 -0.131 0.000 1.139 170 T CB -0.441 68.334 68.868 -0.155 0.000 0.874 170 T HN 0.534 nan 8.240 nan 0.000 0.455 171 F N 2.453 122.288 119.950 -0.192 0.000 2.134 171 F HA -0.020 4.507 4.527 0.001 0.000 0.299 171 F C 2.056 177.747 175.800 -0.181 0.000 1.097 171 F CA 1.226 59.107 58.000 -0.198 0.000 1.264 171 F CB -0.206 38.678 39.000 -0.192 0.000 1.001 171 F HN -0.062 nan 8.300 nan 0.000 0.479 172 K N 0.034 120.234 120.400 -0.333 0.000 2.097 172 K HA -0.101 4.219 4.320 0.001 0.000 0.206 172 K C 2.083 178.453 176.600 -0.383 0.000 1.049 172 K CA 1.523 57.552 56.287 -0.430 0.000 0.933 172 K CB -0.568 31.832 32.500 -0.166 0.000 0.717 172 K HN 0.240 nan 8.250 nan 0.000 0.442 173 V N 2.141 121.886 119.914 -0.282 0.000 2.261 173 V HA -0.236 3.884 4.120 0.001 0.000 0.246 173 V C 2.347 178.260 176.094 -0.301 0.000 1.047 173 V CA 1.592 63.751 62.300 -0.236 0.000 1.015 173 V CB -0.466 31.241 31.823 -0.194 0.000 0.642 173 V HN 0.252 nan 8.190 nan 0.000 0.446 174 L N -0.262 120.724 121.223 -0.395 0.000 2.046 174 L HA -0.177 4.164 4.340 0.001 0.000 0.208 174 L C 2.753 179.420 176.870 -0.338 0.000 1.077 174 L CA 1.850 56.419 54.840 -0.452 0.000 0.747 174 L CB -0.670 40.998 42.059 -0.652 0.000 0.896 174 L HN 0.304 nan 8.230 nan 0.000 0.432 175 R N 0.463 120.623 120.500 -0.568 0.000 2.117 175 R HA -0.197 4.144 4.340 0.001 0.000 0.243 175 R C 2.070 178.118 176.300 -0.421 0.000 1.143 175 R CA 1.765 57.477 56.100 -0.646 0.000 0.968 175 R CB -0.127 29.494 30.300 -1.132 0.000 0.863 175 R HN 0.402 nan 8.270 nan 0.000 0.444 176 N N 0.071 118.587 118.700 -0.308 0.000 2.142 176 N HA -0.122 4.619 4.740 0.001 0.000 0.186 176 N C 1.807 177.277 175.510 -0.067 0.000 1.023 176 N CA 1.380 54.353 53.050 -0.129 0.000 0.852 176 N CB -0.255 38.178 38.487 -0.091 0.000 0.998 176 N HN 0.064 nan 8.380 nan 0.000 0.424 177 V N 1.178 121.045 119.914 -0.079 0.000 2.392 177 V HA -0.216 3.905 4.120 0.001 0.000 0.249 177 V C 2.215 178.358 176.094 0.083 0.000 1.059 177 V CA 1.734 64.050 62.300 0.026 0.000 1.051 177 V CB -0.872 30.977 31.823 0.044 0.000 0.658 177 V HN 0.353 nan 8.190 nan 0.000 0.455 178 T N -0.203 114.335 114.554 -0.027 0.000 2.737 178 T HA -0.149 4.201 4.350 0.001 0.000 0.265 178 T C 1.952 176.539 174.700 -0.188 0.000 1.038 178 T CA 1.666 63.629 62.100 -0.228 0.000 1.144 178 T CB -0.194 68.361 68.868 -0.522 0.000 0.866 178 T HN 0.284 nan 8.240 nan 0.000 0.434 179 V N 1.221 121.063 119.914 -0.120 0.000 2.343 179 V HA -0.133 3.988 4.120 0.001 0.000 0.247 179 V C 2.611 178.785 176.094 0.134 0.000 1.051 179 V CA 1.320 63.639 62.300 0.032 0.000 1.036 179 V CB -0.609 31.297 31.823 0.140 0.000 0.654 179 V HN 0.310 nan 8.190 nan 0.000 0.451 180 V N -0.403 119.584 119.914 0.122 0.000 2.379 180 V HA -0.174 3.947 4.120 0.001 0.000 0.245 180 V C 2.200 178.415 176.094 0.201 0.000 1.044 180 V CA 1.742 64.126 62.300 0.141 0.000 1.036 180 V CB -0.402 31.481 31.823 0.100 0.000 0.664 180 V HN 0.423 nan 8.190 nan 0.000 0.453 181 L N -1.845 119.538 121.223 0.266 0.000 2.044 181 L HA -0.113 4.228 4.340 0.001 0.000 0.205 181 L C 2.447 179.647 176.870 0.550 0.000 1.075 181 L CA 1.465 56.523 54.840 0.364 0.000 0.747 181 L CB -0.625 41.693 42.059 0.431 0.000 0.903 181 L HN 0.369 nan 8.230 nan 0.000 0.435 182 W N 0.209 121.623 121.300 0.190 0.000 2.421 182 W HA -0.097 4.564 4.660 0.001 0.000 0.270 182 W C 2.748 179.388 176.519 0.202 0.000 1.233 182 W CA 0.674 58.108 57.345 0.147 0.000 1.226 182 W CB -1.022 28.411 29.460 -0.045 0.000 1.121 182 W HN 0.022 nan 8.180 nan 0.000 0.579 183 S N -0.230 115.701 115.700 0.386 0.000 2.453 183 S HA -0.003 4.467 4.470 0.001 0.000 0.231 183 S C 2.030 176.787 174.600 0.260 0.000 1.005 183 S CA 1.006 59.369 58.200 0.272 0.000 0.949 183 S CB -0.373 62.950 63.200 0.205 0.000 0.774 183 S HN 0.221 nan 8.310 nan 0.000 0.510 184 A N 0.150 123.126 122.820 0.259 0.000 2.014 184 A HA 0.014 4.335 4.320 0.001 0.000 0.218 184 A C 1.691 179.381 177.584 0.177 0.000 1.163 184 A CA 0.873 53.004 52.037 0.157 0.000 0.652 184 A CB -0.683 18.343 19.000 0.044 0.000 0.808 184 A HN 0.500 nan 8.150 nan 0.000 0.449 185 Y N 0.721 121.114 120.300 0.156 0.000 2.181 185 Y HA -0.121 4.430 4.550 0.001 0.000 0.288 185 Y C -0.087 176.034 175.900 0.370 0.000 1.146 185 Y CA 1.975 60.232 58.100 0.261 0.000 1.164 185 Y CB -1.396 37.077 38.460 0.022 0.000 0.982 185 Y HN 0.332 nan 8.280 nan 0.000 0.515 186 P HA -0.131 nan 4.420 nan 0.000 0.218 186 P C 1.735 179.491 177.300 0.760 0.000 1.149 186 P CA 1.629 65.088 63.100 0.600 0.000 0.817 186 P CB -0.060 31.829 31.700 0.316 0.000 0.785 187 V N 0.151 120.350 119.914 0.475 0.000 2.358 187 V HA -0.179 3.942 4.120 0.001 0.000 0.246 187 V C 2.808 179.048 176.094 0.245 0.000 1.047 187 V CA 1.635 64.136 62.300 0.334 0.000 1.035 187 V CB -1.296 30.651 31.823 0.207 0.000 0.658 187 V HN -0.057 nan 8.190 nan 0.000 0.452 188 V N -1.153 118.856 119.914 0.158 0.000 2.343 188 V HA -0.292 3.828 4.120 0.001 0.000 0.247 188 V C 2.020 178.210 176.094 0.159 0.000 1.051 188 V CA 2.381 64.655 62.300 -0.044 0.000 1.036 188 V CB -0.758 30.746 31.823 -0.532 0.000 0.654 188 V HN 0.764 nan 8.190 nan 0.000 0.451 189 W N 0.102 121.567 121.300 0.275 0.000 2.358 189 W HA -0.199 4.462 4.660 0.001 0.000 0.303 189 W C 2.220 178.887 176.519 0.246 0.000 1.208 189 W CA 1.552 59.153 57.345 0.428 0.000 1.274 189 W CB -0.131 29.718 29.460 0.649 0.000 1.138 189 W HN 0.192 nan 8.180 nan 0.000 0.515 190 L N 1.434 123.023 121.223 0.610 0.000 2.046 190 L HA -0.167 4.174 4.340 0.001 0.000 0.208 190 L C 2.312 179.271 176.870 0.149 0.000 1.077 190 L CA 2.335 57.316 54.840 0.234 0.000 0.747 190 L CB -0.941 41.060 42.059 -0.096 0.000 0.896 190 L HN 0.320 nan 8.230 nan 0.000 0.432 191 I N -3.816 116.825 120.570 0.119 0.000 3.226 191 I HA 0.281 4.452 4.170 0.001 0.000 0.277 191 I C 1.337 177.487 176.117 0.055 0.000 1.243 191 I CA 0.452 61.794 61.300 0.069 0.000 1.459 191 I CB -0.971 37.053 38.000 0.041 0.000 1.093 191 I HN 0.154 nan 8.210 nan 0.000 0.453 192 G N 1.405 110.230 108.800 0.041 0.000 2.509 192 G HA2 0.199 4.160 3.960 0.001 0.000 0.269 192 G HA3 0.199 4.160 3.960 0.001 0.000 0.269 192 G C 0.917 175.824 174.900 0.012 0.000 1.416 192 G CA 0.344 45.454 45.100 0.017 0.000 1.052 192 G HN 0.352 nan 8.290 nan 0.000 0.542 193 S N -1.347 114.369 115.700 0.026 0.000 2.522 193 S HA -0.006 4.465 4.470 0.001 0.000 0.227 193 S C 1.602 176.239 174.600 0.062 0.000 0.986 193 S CA 1.198 59.434 58.200 0.060 0.000 0.929 193 S CB 0.089 63.336 63.200 0.078 0.000 0.769 193 S HN 0.480 nan 8.310 nan 0.000 0.529 194 E N 1.512 121.593 120.200 -0.198 0.000 2.358 194 E HA 0.250 4.601 4.350 0.001 0.000 0.195 194 E C 1.438 177.517 176.600 -0.868 0.000 1.010 194 E CA 0.781 56.827 56.400 -0.590 0.000 0.856 194 E CB -0.169 28.696 29.700 -1.391 0.000 0.795 194 E HN 0.654 nan 8.360 nan 0.000 0.504 195 G N -0.680 107.832 108.800 -0.481 0.000 3.069 195 G HA2 0.382 4.342 3.960 0.001 0.000 0.205 195 G HA3 0.382 4.342 3.960 0.001 0.000 0.205 195 G C 0.812 175.911 174.900 0.332 0.000 1.771 195 G CA 0.109 45.076 45.100 -0.222 0.000 0.739 195 G HN 0.150 nan 8.290 nan 0.000 0.784 196 A N -0.511 122.539 122.820 0.383 0.000 2.238 196 A HA 0.447 4.768 4.320 0.001 0.000 0.208 196 A C 1.849 179.591 177.584 0.263 0.000 1.177 196 A CA 1.425 53.705 52.037 0.404 0.000 0.804 196 A CB -0.743 18.380 19.000 0.204 0.000 0.823 196 A HN 2.199 nan 8.150 nan 0.000 0.482 197 G N -0.313 108.600 108.800 0.188 0.000 2.249 197 G HA2 -0.286 3.675 3.960 0.001 0.000 0.273 197 G HA3 -0.286 3.675 3.960 0.001 0.000 0.273 197 G C 0.700 175.645 174.900 0.075 0.000 1.036 197 G CA 0.629 45.800 45.100 0.118 0.000 0.824 197 G HN 0.483 nan 8.290 nan 0.000 0.504 198 I N -1.084 119.526 120.570 0.067 0.000 2.406 198 I HA 0.012 4.183 4.170 0.001 0.000 0.249 198 I C 1.067 177.199 176.117 0.026 0.000 1.122 198 I CA 0.904 62.229 61.300 0.042 0.000 1.431 198 I CB 0.027 38.050 38.000 0.038 0.000 1.087 198 I HN 0.102 nan 8.210 nan 0.000 0.424 199 V N 2.392 122.319 119.914 0.023 0.000 2.417 199 V HA 0.299 4.420 4.120 0.001 0.000 0.291 199 V C -2.248 173.858 176.094 0.020 0.000 1.024 199 V CA -1.660 60.646 62.300 0.009 0.000 0.861 199 V CB 1.194 33.008 31.823 -0.015 0.000 0.985 199 V HN -0.015 nan 8.190 nan 0.000 0.436 200 P HA 0.114 nan 4.420 nan 0.000 0.272 200 P C 0.751 178.087 177.300 0.060 0.000 1.230 200 P CA -0.436 62.690 63.100 0.042 0.000 0.788 200 P CB 0.666 32.394 31.700 0.047 0.000 0.949 201 L N 2.996 124.270 121.223 0.086 0.000 2.081 201 L HA -0.241 4.099 4.340 0.001 0.000 0.212 201 L C 1.667 178.629 176.870 0.154 0.000 1.080 201 L CA 2.356 57.275 54.840 0.132 0.000 0.754 201 L CB -1.620 40.534 42.059 0.159 0.000 0.893 201 L HN 0.509 nan 8.230 nan 0.000 0.433 202 N N -1.458 117.335 118.700 0.156 0.000 2.270 202 N HA -0.164 4.577 4.740 0.001 0.000 0.181 202 N C 1.685 177.304 175.510 0.180 0.000 1.016 202 N CA 1.296 54.484 53.050 0.230 0.000 0.870 202 N CB -0.357 38.270 38.487 0.235 0.000 0.979 202 N HN 0.278 nan 8.380 nan 0.000 0.431 203 I N 1.334 121.949 120.570 0.074 0.000 2.353 203 I HA -0.147 4.023 4.170 0.001 0.000 0.248 203 I C 2.488 178.539 176.117 -0.109 0.000 1.119 203 I CA 1.095 62.367 61.300 -0.045 0.000 1.417 203 I CB -1.169 36.807 38.000 -0.039 0.000 1.078 203 I HN 0.482 nan 8.210 nan 0.000 0.421 204 E N 0.912 121.085 120.200 -0.046 0.000 2.077 204 E HA -0.209 4.142 4.350 0.001 0.000 0.193 204 E C 1.944 178.515 176.600 -0.048 0.000 0.989 204 E CA 1.957 58.296 56.400 -0.101 0.000 0.800 204 E CB 0.117 29.818 29.700 0.001 0.000 0.746 204 E HN 0.354 nan 8.360 nan 0.000 0.452 205 T N 1.518 116.118 114.554 0.077 0.000 2.821 205 T HA -0.127 4.223 4.350 0.001 0.000 0.267 205 T C 1.740 176.460 174.700 0.034 0.000 1.046 205 T CA 1.014 63.201 62.100 0.144 0.000 1.139 205 T CB -0.236 68.730 68.868 0.164 0.000 0.871 205 T HN 0.161 nan 8.240 nan 0.000 0.454 206 L N 1.388 122.457 121.223 -0.258 0.000 2.017 206 L HA 0.012 4.353 4.340 0.001 0.000 0.208 206 L C 2.103 178.740 176.870 -0.388 0.000 1.073 206 L CA 1.667 56.084 54.840 -0.704 0.000 0.745 206 L CB -0.880 40.418 42.059 -1.269 0.000 0.894 206 L HN 0.232 nan 8.230 nan 0.000 0.432 207 L N -1.634 119.399 121.223 -0.316 0.000 2.042 207 L HA -0.232 4.108 4.340 0.001 0.000 0.210 207 L C 2.486 179.245 176.870 -0.185 0.000 1.076 207 L CA 1.326 55.996 54.840 -0.284 0.000 0.749 207 L CB -0.791 41.052 42.059 -0.359 0.000 0.893 207 L HN 0.214 nan 8.230 nan 0.000 0.432 208 F N -0.820 119.082 119.950 -0.079 0.000 2.259 208 F HA -0.164 4.365 4.527 0.002 0.000 0.298 208 F C 2.498 178.353 175.800 0.092 0.000 1.088 208 F CA 0.972 58.964 58.000 -0.013 0.000 1.358 208 F CB -0.427 38.655 39.000 0.137 0.000 1.040 208 F HN 0.046 nan 8.300 nan 0.000 0.505 209 M N -0.380 119.383 119.600 0.271 0.000 2.099 209 M HA -0.149 4.332 4.480 0.001 0.000 0.262 209 M C 2.102 178.451 176.300 0.082 0.000 1.067 209 M CA 1.518 56.951 55.300 0.223 0.000 1.124 209 M CB -0.463 32.245 32.600 0.179 0.000 1.353 209 M HN -0.000 nan 8.290 nan 0.000 0.410 210 V N 1.253 121.157 119.914 -0.016 0.000 2.343 210 V HA -0.302 3.819 4.120 0.001 0.000 0.247 210 V C 2.522 178.627 176.094 0.018 0.000 1.051 210 V CA 1.570 63.849 62.300 -0.034 0.000 1.036 210 V CB -0.835 30.924 31.823 -0.107 0.000 0.654 210 V HN 0.482 nan 8.190 nan 0.000 0.451 211 L N -0.343 120.882 121.223 0.004 0.000 2.017 211 L HA -0.172 4.169 4.340 0.001 0.000 0.208 211 L C 2.437 179.432 176.870 0.207 0.000 1.073 211 L CA 1.639 56.497 54.840 0.031 0.000 0.745 211 L CB -0.788 41.085 42.059 -0.309 0.000 0.894 211 L HN 0.313 nan 8.230 nan 0.000 0.432 212 D N -0.206 120.364 120.400 0.282 0.000 2.097 212 D HA -0.154 4.487 4.640 0.001 0.000 0.195 212 D C 2.352 178.779 176.300 0.213 0.000 0.989 212 D CA 1.215 55.420 54.000 0.342 0.000 0.827 212 D CB -0.267 40.799 40.800 0.443 0.000 0.966 212 D HN 0.075 nan 8.370 nan 0.000 0.456 213 V N 1.069 121.060 119.914 0.129 0.000 2.343 213 V HA -0.224 3.897 4.120 0.001 0.000 0.247 213 V C 2.450 178.628 176.094 0.139 0.000 1.051 213 V CA 1.847 64.203 62.300 0.092 0.000 1.036 213 V CB -0.520 31.320 31.823 0.029 0.000 0.654 213 V HN 0.147 nan 8.190 nan 0.000 0.451 214 S N 0.512 116.295 115.700 0.138 0.000 2.383 214 S HA -0.090 4.381 4.470 0.001 0.000 0.227 214 S C 2.117 176.861 174.600 0.240 0.000 1.026 214 S CA 1.219 59.517 58.200 0.163 0.000 0.981 214 S CB -0.423 62.857 63.200 0.134 0.000 0.818 214 S HN 0.644 nan 8.310 nan 0.000 0.472 215 A N 1.310 124.283 122.820 0.255 0.000 2.066 215 A HA 0.022 4.343 4.320 0.001 0.000 0.218 215 A C 1.999 179.715 177.584 0.220 0.000 1.157 215 A CA 0.955 53.164 52.037 0.286 0.000 0.670 215 A CB -0.099 19.052 19.000 0.251 0.000 0.804 215 A HN 0.436 nan 8.150 nan 0.000 0.453 216 K N -1.279 119.255 120.400 0.222 0.000 2.266 216 K HA 0.168 4.489 4.320 0.001 0.000 0.209 216 K C 1.754 178.552 176.600 0.329 0.000 1.065 216 K CA 0.888 57.305 56.287 0.216 0.000 0.946 216 K CB -0.127 32.496 32.500 0.204 0.000 1.069 216 K HN 0.175 nan 8.250 nan 0.000 0.472 217 V N 1.199 121.304 119.914 0.319 0.000 2.379 217 V HA -0.071 4.050 4.120 0.001 0.000 0.243 217 V C 2.335 178.651 176.094 0.370 0.000 1.035 217 V CA 2.142 64.684 62.300 0.405 0.000 1.035 217 V CB -0.753 31.194 31.823 0.208 0.000 0.673 217 V HN 0.512 nan 8.190 nan 0.000 0.457 218 G N -0.470 108.483 108.800 0.254 0.000 2.421 218 G HA2 -0.319 3.642 3.960 0.001 0.000 0.216 218 G HA3 -0.319 3.642 3.960 0.001 0.000 0.216 218 G C 1.577 176.614 174.900 0.228 0.000 1.171 218 G CA 1.058 46.279 45.100 0.202 0.000 0.775 218 G HN 0.426 nan 8.290 nan 0.000 0.543 219 F N 2.425 122.444 119.950 0.115 0.000 2.091 219 F HA -0.062 4.466 4.527 0.001 0.000 0.299 219 F C 2.552 178.373 175.800 0.035 0.000 1.103 219 F CA 1.897 59.940 58.000 0.070 0.000 1.228 219 F CB -0.499 38.559 39.000 0.096 0.000 0.984 219 F HN 0.112 nan 8.300 nan 0.000 0.477 220 G N -0.150 108.864 108.800 0.357 0.000 2.511 220 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 220 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 220 G C 1.749 176.682 174.900 0.056 0.000 1.133 220 G CA 0.645 45.768 45.100 0.038 0.000 0.792 220 G HN 0.433 nan 8.290 nan 0.000 0.539 221 L N -0.038 121.368 121.223 0.306 0.000 2.056 221 L HA 0.022 4.363 4.340 0.001 0.000 0.207 221 L C 2.755 179.680 176.870 0.092 0.000 1.078 221 L CA 0.709 55.727 54.840 0.296 0.000 0.749 221 L CB -0.278 41.933 42.059 0.253 0.000 0.901 221 L HN 0.177 nan 8.230 nan 0.000 0.433 222 I N -0.553 120.015 120.570 -0.004 0.000 2.226 222 I HA -0.307 3.864 4.170 0.001 0.000 0.245 222 I C 2.429 178.436 176.117 -0.183 0.000 1.100 222 I CA 1.061 62.296 61.300 -0.108 0.000 1.374 222 I CB -0.181 37.701 38.000 -0.196 0.000 1.057 222 I HN 0.221 nan 8.210 nan 0.000 0.413 223 L N 0.482 121.547 121.223 -0.264 0.000 2.027 223 L HA -0.113 4.228 4.340 0.001 0.000 0.206 223 L C 2.091 178.793 176.870 -0.281 0.000 1.074 223 L CA 1.822 56.461 54.840 -0.334 0.000 0.745 223 L CB -0.391 41.453 42.059 -0.357 0.000 0.898 223 L HN 0.127 nan 8.230 nan 0.000 0.433 224 L N -0.840 120.246 121.223 -0.229 0.000 2.551 224 L HA -0.060 4.281 4.340 0.001 0.000 0.228 224 L C 2.226 179.074 176.870 -0.036 0.000 1.153 224 L CA 0.192 54.885 54.840 -0.245 0.000 0.851 224 L CB -0.462 41.444 42.059 -0.256 0.000 0.959 224 L HN 0.264 nan 8.230 nan 0.000 0.451 225 R N -0.268 120.226 120.500 -0.010 0.000 2.112 225 R HA 0.071 4.412 4.340 0.001 0.000 0.216 225 R C 1.220 177.536 176.300 0.026 0.000 1.080 225 R CA 0.126 56.251 56.100 0.042 0.000 0.996 225 R CB -0.334 29.984 30.300 0.029 0.000 0.902 225 R HN 0.076 nan 8.270 nan 0.000 0.449 226 S N 0.073 115.752 115.700 -0.035 0.000 2.576 226 S HA 0.082 4.553 4.470 0.001 0.000 0.276 226 S C 0.964 175.593 174.600 0.048 0.000 1.339 226 S CA -0.436 57.744 58.200 -0.034 0.000 1.039 226 S CB 1.056 64.188 63.200 -0.114 0.000 0.902 226 S HN 0.126 nan 8.310 nan 0.000 0.516 227 R N 2.940 123.485 120.500 0.074 0.000 2.313 227 R HA 0.284 4.625 4.340 0.001 0.000 0.199 227 R C 1.944 178.344 176.300 0.167 0.000 0.958 227 R CA 0.896 57.109 56.100 0.188 0.000 1.047 227 R CB -0.726 29.616 30.300 0.070 0.000 0.955 227 R HN 0.748 nan 8.270 nan 0.000 0.481 228 A N 0.895 123.725 122.820 0.017 0.000 2.076 228 A HA -0.135 4.186 4.320 0.001 0.000 0.220 228 A C 1.892 179.420 177.584 -0.092 0.000 1.160 228 A CA 1.431 53.437 52.037 -0.053 0.000 0.653 228 A CB -0.752 18.165 19.000 -0.138 0.000 0.801 228 A HN 0.582 nan 8.150 nan 0.000 0.455 229 I N -5.046 115.432 120.570 -0.153 0.000 3.251 229 I HA 0.210 4.381 4.170 0.001 0.000 0.277 229 I C -0.001 176.110 176.117 -0.009 0.000 1.268 229 I CA -0.058 61.113 61.300 -0.215 0.000 1.449 229 I CB -0.170 37.592 38.000 -0.396 0.000 1.083 229 I HN 0.051 nan 8.210 nan 0.000 0.464 230 F N 2.314 122.322 119.950 0.097 0.000 2.399 230 F HA 0.646 5.174 4.527 0.001 0.000 0.334 230 F C 1.502 177.350 175.800 0.080 0.000 1.097 230 F CA -0.389 57.672 58.000 0.102 0.000 1.076 230 F CB 1.075 40.115 39.000 0.067 0.000 1.162 230 F HN -0.079 nan 8.300 nan 0.000 0.495 231 G N 0.000 108.942 108.800 0.237 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.187 45.100 0.145 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925