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 1c3w_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD 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 0.000 174.561 174.700 -0.232 0.000 1.109 5 T CA 0.000 61.748 62.100 -0.587 0.000 1.349 5 T CB 0.000 68.714 68.868 -0.256 0.000 0.612 6 G N -0.116 108.636 108.800 -0.079 0.000 2.744 6 G HA2 0.204 4.165 3.960 0.001 0.000 0.211 6 G HA3 0.204 4.165 3.960 0.001 0.000 0.211 6 G C 0.484 175.438 174.900 0.089 0.000 1.143 6 G CA -0.130 44.976 45.100 0.011 0.000 0.788 6 G HN 0.693 nan 8.290 nan 0.000 0.534 7 R N 0.345 120.935 120.500 0.150 0.000 2.229 7 R HA 0.252 4.592 4.340 0.001 0.000 0.332 7 R C -1.755 174.736 176.300 0.317 0.000 0.989 7 R CA -1.769 54.457 56.100 0.209 0.000 0.842 7 R CB 1.722 32.154 30.300 0.220 0.000 1.119 7 R HN -0.036 nan 8.270 nan 0.000 0.456 8 P HA -0.210 nan 4.420 nan 0.000 0.219 8 P C 0.781 178.087 177.300 0.010 0.000 1.146 8 P CA 1.095 64.277 63.100 0.135 0.000 0.808 8 P CB 0.258 32.020 31.700 0.103 0.000 0.779 9 E N 0.086 120.358 120.200 0.119 0.000 2.511 9 E HA -0.145 4.205 4.350 0.001 0.000 0.196 9 E C 1.777 178.360 176.600 -0.028 0.000 1.066 9 E CA 0.307 56.769 56.400 0.103 0.000 0.871 9 E CB -1.312 28.539 29.700 0.251 0.000 0.863 9 E HN 0.509 nan 8.360 nan 0.000 0.520 10 W N 1.418 122.692 121.300 -0.044 0.000 2.305 10 W HA -0.259 4.402 4.660 0.001 0.000 0.308 10 W C 1.549 177.984 176.519 -0.140 0.000 1.226 10 W CA 0.828 58.138 57.345 -0.058 0.000 1.253 10 W CB -0.928 28.503 29.460 -0.048 0.000 1.146 10 W HN 0.076 nan 8.180 nan 0.000 0.507 11 I N 1.110 120.763 120.570 -1.528 0.000 2.286 11 I HA -0.180 3.991 4.170 0.001 0.000 0.248 11 I C 2.111 177.750 176.117 -0.796 0.000 1.115 11 I CA 1.380 61.703 61.300 -1.629 0.000 1.392 11 I CB -0.886 35.951 38.000 -1.937 0.000 1.065 11 I HN 0.091 nan 8.210 nan 0.000 0.418 12 W N -0.228 120.917 121.300 -0.258 0.000 2.476 12 W HA 0.032 4.693 4.660 0.001 0.000 0.281 12 W C 2.250 178.772 176.519 0.006 0.000 1.230 12 W CA 0.090 57.371 57.345 -0.106 0.000 1.287 12 W CB -0.524 28.903 29.460 -0.054 0.000 1.108 12 W HN 0.029 nan 8.180 nan 0.000 0.567 13 L N 0.403 121.741 121.223 0.192 0.000 2.093 13 L HA -0.117 4.224 4.340 0.001 0.000 0.208 13 L C 2.700 179.703 176.870 0.222 0.000 1.085 13 L CA 1.158 56.152 54.840 0.257 0.000 0.755 13 L CB -1.127 41.003 42.059 0.118 0.000 0.904 13 L HN 0.019 nan 8.230 nan 0.000 0.435 14 A N 0.034 122.940 122.820 0.144 0.000 1.873 14 A HA -0.169 4.152 4.320 0.001 0.000 0.215 14 A C 2.302 179.938 177.584 0.087 0.000 1.186 14 A CA 1.244 53.372 52.037 0.152 0.000 0.616 14 A CB -0.676 18.468 19.000 0.240 0.000 0.823 14 A HN 0.336 nan 8.150 nan 0.000 0.442 15 L N -0.641 120.602 121.223 0.034 0.000 2.083 15 L HA -0.139 4.202 4.340 0.001 0.000 0.209 15 L C 2.594 179.459 176.870 -0.008 0.000 1.083 15 L CA 1.495 56.356 54.840 0.034 0.000 0.752 15 L CB -0.691 41.422 42.059 0.090 0.000 0.899 15 L HN 0.502 nan 8.230 nan 0.000 0.433 16 G N -1.462 107.305 108.800 -0.055 0.000 2.402 16 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 16 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 16 G C 1.462 176.146 174.900 -0.359 0.000 1.162 16 G CA 1.087 45.936 45.100 -0.418 0.000 0.777 16 G HN 0.309 nan 8.290 nan 0.000 0.539 17 T N 1.743 116.260 114.554 -0.061 0.000 2.684 17 T HA -0.035 4.316 4.350 0.001 0.000 0.267 17 T C 2.831 177.656 174.700 0.208 0.000 1.036 17 T CA 1.641 63.810 62.100 0.115 0.000 1.148 17 T CB -0.425 68.524 68.868 0.136 0.000 0.863 17 T HN 0.368 nan 8.240 nan 0.000 0.436 18 A N 1.177 124.069 122.820 0.121 0.000 1.883 18 A HA -0.016 4.304 4.320 0.001 0.000 0.217 18 A C 2.300 179.907 177.584 0.040 0.000 1.186 18 A CA 1.337 53.432 52.037 0.096 0.000 0.624 18 A CB -0.861 18.176 19.000 0.061 0.000 0.822 18 A HN 0.491 nan 8.150 nan 0.000 0.444 19 L N -1.095 120.124 121.223 -0.007 0.000 2.156 19 L HA -0.134 4.207 4.340 0.001 0.000 0.208 19 L C 2.671 179.518 176.870 -0.038 0.000 1.095 19 L CA 0.696 55.513 54.840 -0.038 0.000 0.770 19 L CB -0.413 41.613 42.059 -0.055 0.000 0.914 19 L HN 0.329 nan 8.230 nan 0.000 0.439 20 M N -0.486 119.108 119.600 -0.010 0.000 2.254 20 M HA -0.031 4.450 4.480 0.001 0.000 0.265 20 M C 2.344 178.675 176.300 0.052 0.000 1.066 20 M CA 1.474 56.804 55.300 0.049 0.000 1.123 20 M CB -1.466 31.209 32.600 0.124 0.000 1.388 20 M HN 0.286 nan 8.290 nan 0.000 0.425 21 G N 0.588 109.424 108.800 0.061 0.000 2.433 21 G HA2 -0.143 3.818 3.960 0.001 0.000 0.216 21 G HA3 -0.143 3.818 3.960 0.001 0.000 0.216 21 G C 1.430 176.214 174.900 -0.194 0.000 1.186 21 G CA 0.480 45.437 45.100 -0.239 0.000 0.779 21 G HN 0.299 nan 8.290 nan 0.000 0.543 22 L N 1.614 122.771 121.223 -0.110 0.000 2.083 22 L HA 0.112 4.452 4.340 0.001 0.000 0.209 22 L C 3.066 179.854 176.870 -0.137 0.000 1.083 22 L CA 1.653 56.433 54.840 -0.101 0.000 0.752 22 L CB -1.110 40.904 42.059 -0.074 0.000 0.899 22 L HN 0.259 nan 8.230 nan 0.000 0.433 23 G N -1.812 106.872 108.800 -0.194 0.000 2.408 23 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 23 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 23 G C 1.563 176.167 174.900 -0.493 0.000 1.150 23 G CA 1.198 46.045 45.100 -0.422 0.000 0.776 23 G HN 0.373 nan 8.290 nan 0.000 0.542 24 T N 1.561 115.992 114.554 -0.204 0.000 2.674 24 T HA -0.071 4.279 4.350 0.001 0.000 0.265 24 T C 2.426 177.091 174.700 -0.058 0.000 1.039 24 T CA 1.058 63.118 62.100 -0.066 0.000 1.150 24 T CB -0.260 68.576 68.868 -0.054 0.000 0.864 24 T HN 0.158 nan 8.240 nan 0.000 0.427 25 L N -0.394 120.770 121.223 -0.097 0.000 2.083 25 L HA -0.092 4.249 4.340 0.001 0.000 0.209 25 L C 2.410 179.277 176.870 -0.005 0.000 1.083 25 L CA 1.450 56.259 54.840 -0.052 0.000 0.752 25 L CB -0.632 41.389 42.059 -0.063 0.000 0.899 25 L HN 0.257 nan 8.230 nan 0.000 0.433 26 Y N 0.300 120.514 120.300 -0.143 0.000 2.128 26 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 26 Y C 2.269 178.204 175.900 0.058 0.000 1.154 26 Y CA 1.518 59.564 58.100 -0.091 0.000 1.149 26 Y CB -0.275 38.076 38.460 -0.182 0.000 0.976 26 Y HN -0.012 nan 8.280 nan 0.000 0.505 27 F N -0.478 119.489 119.950 0.028 0.000 2.259 27 F HA -0.124 4.404 4.527 0.001 0.000 0.298 27 F C 2.291 178.094 175.800 0.006 0.000 1.088 27 F CA 0.672 58.673 58.000 0.002 0.000 1.358 27 F CB -1.221 37.864 39.000 0.142 0.000 1.040 27 F HN 0.103 nan 8.300 nan 0.000 0.505 28 L N -0.704 120.615 121.223 0.161 0.000 2.017 28 L HA -0.214 4.127 4.340 0.001 0.000 0.208 28 L C 2.379 179.240 176.870 -0.016 0.000 1.073 28 L CA 0.952 55.835 54.840 0.072 0.000 0.745 28 L CB -0.540 41.540 42.059 0.034 0.000 0.894 28 L HN -0.062 nan 8.230 nan 0.000 0.432 29 V N -0.336 119.546 119.914 -0.053 0.000 2.358 29 V HA -0.308 3.813 4.120 0.001 0.000 0.246 29 V C 2.453 178.467 176.094 -0.132 0.000 1.047 29 V CA 1.770 64.020 62.300 -0.083 0.000 1.035 29 V CB -0.573 31.209 31.823 -0.069 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 K N 0.499 120.778 120.400 -0.201 0.000 2.103 30 K HA -0.166 4.155 4.320 0.001 0.000 0.207 30 K C 1.886 178.344 176.600 -0.237 0.000 1.048 30 K CA 1.633 57.813 56.287 -0.178 0.000 0.930 30 K CB -0.484 31.911 32.500 -0.175 0.000 0.716 30 K HN 0.541 nan 8.250 nan 0.000 0.444 31 G N 0.532 109.123 108.800 -0.348 0.000 3.026 31 G HA2 0.016 3.976 3.960 0.001 0.000 0.208 31 G HA3 0.016 3.976 3.960 0.001 0.000 0.208 31 G C 0.268 174.896 174.900 -0.453 0.000 1.169 31 G CA -0.361 44.176 45.100 -0.938 0.000 0.788 31 G HN 0.158 nan 8.290 nan 0.000 0.533 32 M N 0.553 120.007 119.600 -0.243 0.000 2.239 32 M HA 0.347 4.828 4.480 0.001 0.000 0.348 32 M C 1.379 177.600 176.300 -0.133 0.000 1.239 32 M CA 1.288 56.500 55.300 -0.146 0.000 1.114 32 M CB 0.798 33.345 32.600 -0.090 0.000 1.641 32 M HN 0.246 nan 8.290 nan 0.000 0.453 33 G N 2.520 111.263 108.800 -0.096 0.000 2.160 33 G HA2 -0.164 3.797 3.960 0.001 0.000 0.244 33 G HA3 -0.164 3.797 3.960 0.001 0.000 0.244 33 G C -0.442 174.428 174.900 -0.051 0.000 1.022 33 G CA -0.224 44.841 45.100 -0.058 0.000 0.741 33 G HN 0.597 nan 8.290 nan 0.000 0.508 34 V N 0.735 120.590 119.914 -0.098 0.000 2.427 34 V HA 0.675 4.796 4.120 0.001 0.000 0.286 34 V C 1.155 177.253 176.094 0.007 0.000 1.034 34 V CA 0.485 62.764 62.300 -0.034 0.000 0.893 34 V CB 1.651 33.377 31.823 -0.160 0.000 0.982 34 V HN 0.861 nan 8.190 nan 0.000 0.452 35 S N 1.285 117.031 115.700 0.075 0.000 2.589 35 S HA 0.097 4.568 4.470 0.001 0.000 0.235 35 S C 0.423 175.070 174.600 0.079 0.000 1.051 35 S CA -0.134 58.098 58.200 0.053 0.000 0.978 35 S CB -0.062 63.163 63.200 0.041 0.000 0.929 35 S HN 0.734 nan 8.310 nan 0.000 0.523 36 D N 4.008 124.498 120.400 0.151 0.000 2.389 36 D HA 0.246 4.887 4.640 0.001 0.000 0.263 36 D C -1.479 174.866 176.300 0.074 0.000 1.255 36 D CA -1.526 52.569 54.000 0.159 0.000 0.914 36 D CB 1.025 42.022 40.800 0.329 0.000 1.116 36 D HN 0.015 nan 8.370 nan 0.000 0.502 37 P HA -0.183 nan 4.420 nan 0.000 0.217 37 P C 0.589 177.873 177.300 -0.026 0.000 1.158 37 P CA 1.213 64.316 63.100 0.005 0.000 0.887 37 P CB 0.198 31.899 31.700 0.002 0.000 0.792 38 D N -1.231 119.161 120.400 -0.014 0.000 2.097 38 D HA -0.112 4.528 4.640 0.001 0.000 0.195 38 D C 2.056 178.327 176.300 -0.049 0.000 0.989 38 D CA 1.550 55.514 54.000 -0.060 0.000 0.827 38 D CB -0.802 40.012 40.800 0.023 0.000 0.966 38 D HN 0.030 nan 8.370 nan 0.000 0.456 39 A N 0.672 123.470 122.820 -0.038 0.000 1.933 39 A HA -0.215 4.105 4.320 0.001 0.000 0.218 39 A C 1.952 179.603 177.584 0.111 0.000 1.175 39 A CA 1.389 53.369 52.037 -0.096 0.000 0.628 39 A CB -0.395 18.249 19.000 -0.593 0.000 0.814 39 A HN 0.103 nan 8.150 nan 0.000 0.444 40 K N -0.241 120.193 120.400 0.057 0.000 2.074 40 K HA -0.199 4.122 4.320 0.001 0.000 0.209 40 K C 2.131 178.756 176.600 0.041 0.000 1.048 40 K CA 1.805 58.134 56.287 0.069 0.000 0.926 40 K CB -0.178 32.330 32.500 0.013 0.000 0.713 40 K HN 0.439 nan 8.250 nan 0.000 0.444 41 K N -0.031 120.321 120.400 -0.081 0.000 2.009 41 K HA -0.137 4.183 4.320 0.001 0.000 0.210 41 K C 2.016 178.499 176.600 -0.195 0.000 1.049 41 K CA 1.663 57.830 56.287 -0.200 0.000 0.929 41 K CB -0.157 32.090 32.500 -0.422 0.000 0.714 41 K HN 0.012 nan 8.250 nan 0.000 0.440 42 F N -0.460 119.444 119.950 -0.077 0.000 2.186 42 F HA -0.153 4.375 4.527 0.001 0.000 0.299 42 F C 2.059 177.749 175.800 -0.183 0.000 1.090 42 F CA 1.109 59.019 58.000 -0.149 0.000 1.307 42 F CB -0.677 38.163 39.000 -0.266 0.000 1.019 42 F HN 0.066 nan 8.300 nan 0.000 0.489 43 Y N -0.244 120.086 120.300 0.050 0.000 2.200 43 Y HA -0.154 4.397 4.550 0.001 0.000 0.290 43 Y C 2.507 178.415 175.900 0.013 0.000 1.137 43 Y CA 1.137 59.233 58.100 -0.007 0.000 1.163 43 Y CB -0.943 37.503 38.460 -0.022 0.000 0.988 43 Y HN 0.014 nan 8.280 nan 0.000 0.518 44 A N 0.275 123.190 122.820 0.157 0.000 1.858 44 A HA -0.180 4.141 4.320 0.001 0.000 0.216 44 A C 2.228 179.864 177.584 0.087 0.000 1.190 44 A CA 1.872 53.969 52.037 0.101 0.000 0.617 44 A CB -1.079 17.951 19.000 0.050 0.000 0.827 44 A HN 0.459 nan 8.150 nan 0.000 0.443 45 I N -0.394 120.213 120.570 0.062 0.000 2.226 45 I HA -0.226 3.945 4.170 0.001 0.000 0.245 45 I C 2.406 178.582 176.117 0.097 0.000 1.100 45 I CA 1.821 63.165 61.300 0.073 0.000 1.374 45 I CB -0.550 37.490 38.000 0.066 0.000 1.057 45 I HN 0.262 nan 8.210 nan 0.000 0.413 46 T N -0.549 114.047 114.554 0.070 0.000 2.951 46 T HA -0.089 4.261 4.350 0.001 0.000 0.268 46 T C 1.828 176.595 174.700 0.110 0.000 1.073 46 T CA 1.489 63.602 62.100 0.021 0.000 1.134 46 T CB -0.131 68.624 68.868 -0.189 0.000 0.884 46 T HN 0.345 nan 8.240 nan 0.000 0.479 47 T N 1.894 116.557 114.554 0.182 0.000 2.978 47 T HA 0.229 4.579 4.350 0.001 0.000 0.262 47 T C 1.921 176.765 174.700 0.240 0.000 1.063 47 T CA 0.372 62.664 62.100 0.320 0.000 1.140 47 T CB -0.187 68.848 68.868 0.278 0.000 0.886 47 T HN 0.223 nan 8.240 nan 0.000 0.470 48 L N 0.861 122.186 121.223 0.170 0.000 2.141 48 L HA -0.068 4.273 4.340 0.001 0.000 0.209 48 L C 2.530 179.496 176.870 0.160 0.000 1.094 48 L CA 0.671 55.594 54.840 0.138 0.000 0.763 48 L CB -0.501 41.619 42.059 0.101 0.000 0.908 48 L HN 0.146 nan 8.230 nan 0.000 0.437 49 V N 0.719 120.741 119.914 0.180 0.000 2.233 49 V HA -0.174 3.946 4.120 0.001 0.000 0.247 49 V C -0.356 175.867 176.094 0.215 0.000 1.050 49 V CA 2.250 64.662 62.300 0.185 0.000 1.010 49 V CB -1.618 30.302 31.823 0.162 0.000 0.637 49 V HN 0.387 nan 8.190 nan 0.000 0.444 50 P HA -0.009 nan 4.420 nan 0.000 0.229 50 P C 1.356 178.795 177.300 0.232 0.000 1.160 50 P CA 1.568 64.810 63.100 0.235 0.000 0.777 50 P CB 0.100 31.933 31.700 0.222 0.000 0.814 51 A N 0.432 123.378 122.820 0.210 0.000 1.897 51 A HA -0.096 4.225 4.320 0.001 0.000 0.215 51 A C 2.272 180.008 177.584 0.253 0.000 1.181 51 A CA 1.063 53.226 52.037 0.211 0.000 0.620 51 A CB -1.447 17.640 19.000 0.146 0.000 0.821 51 A HN 0.092 nan 8.150 nan 0.000 0.443 52 I N -0.133 120.548 120.570 0.185 0.000 2.226 52 I HA -0.278 3.893 4.170 0.001 0.000 0.245 52 I C 2.941 179.160 176.117 0.170 0.000 1.100 52 I CA 1.091 62.479 61.300 0.147 0.000 1.374 52 I CB -0.278 37.798 38.000 0.127 0.000 1.057 52 I HN 0.351 nan 8.210 nan 0.000 0.413 53 A N 0.609 123.562 122.820 0.221 0.000 1.933 53 A HA -0.252 4.068 4.320 0.001 0.000 0.218 53 A C 2.228 179.997 177.584 0.309 0.000 1.175 53 A CA 1.342 53.539 52.037 0.267 0.000 0.628 53 A CB -0.965 18.221 19.000 0.310 0.000 0.814 53 A HN 0.495 nan 8.150 nan 0.000 0.444 54 F N 2.278 122.318 119.950 0.150 0.000 2.126 54 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 54 F C 2.597 178.468 175.800 0.119 0.000 1.096 54 F CA 2.555 60.629 58.000 0.124 0.000 1.255 54 F CB -0.815 38.226 39.000 0.069 0.000 0.997 54 F HN 0.323 nan 8.300 nan 0.000 0.479 55 T N -1.751 112.734 114.554 -0.115 0.000 2.867 55 T HA -0.182 4.169 4.350 0.001 0.000 0.268 55 T C 1.861 176.433 174.700 -0.214 0.000 1.057 55 T CA 1.458 63.398 62.100 -0.267 0.000 1.136 55 T CB -0.365 68.481 68.868 -0.037 0.000 0.874 55 T HN 0.255 nan 8.240 nan 0.000 0.466 56 M N -0.336 119.197 119.600 -0.111 0.000 2.287 56 M HA 0.212 4.693 4.480 0.001 0.000 0.266 56 M C 2.067 178.204 176.300 -0.272 0.000 1.079 56 M CA 0.852 56.042 55.300 -0.182 0.000 1.146 56 M CB -1.207 31.282 32.600 -0.185 0.000 1.374 56 M HN 0.273 nan 8.290 nan 0.000 0.435 57 Y N 0.736 120.920 120.300 -0.193 0.000 2.128 57 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 57 Y C 2.429 178.204 175.900 -0.208 0.000 1.154 57 Y CA 1.551 59.545 58.100 -0.176 0.000 1.149 57 Y CB -0.549 37.857 38.460 -0.090 0.000 0.976 57 Y HN 0.115 nan 8.280 nan 0.000 0.505 58 L N -0.169 120.937 121.223 -0.195 0.000 2.083 58 L HA -0.198 4.143 4.340 0.001 0.000 0.209 58 L C 2.557 179.343 176.870 -0.139 0.000 1.083 58 L CA 2.152 56.857 54.840 -0.224 0.000 0.752 58 L CB -1.009 40.756 42.059 -0.490 0.000 0.899 58 L HN 0.283 nan 8.230 nan 0.000 0.433 59 S N -1.176 114.427 115.700 -0.162 0.000 2.399 59 S HA -0.226 4.245 4.470 0.001 0.000 0.231 59 S C 1.919 176.477 174.600 -0.070 0.000 1.022 59 S CA 1.504 59.655 58.200 -0.081 0.000 0.983 59 S CB -0.560 62.598 63.200 -0.070 0.000 0.803 59 S HN 0.549 nan 8.310 nan 0.000 0.480 60 M N 0.225 119.730 119.600 -0.159 0.000 2.193 60 M HA 0.119 4.599 4.480 0.001 0.000 0.265 60 M C 2.240 178.563 176.300 0.037 0.000 1.071 60 M CA 0.930 56.179 55.300 -0.085 0.000 1.140 60 M CB -0.550 31.816 32.600 -0.390 0.000 1.369 60 M HN 0.386 nan 8.290 nan 0.000 0.423 61 L N 1.160 122.382 121.223 -0.002 0.000 2.043 61 L HA -0.169 4.172 4.340 0.001 0.000 0.212 61 L C 1.920 178.838 176.870 0.081 0.000 1.075 61 L CA 1.937 56.823 54.840 0.077 0.000 0.752 61 L CB -0.499 41.609 42.059 0.082 0.000 0.891 61 L HN 0.276 nan 8.230 nan 0.000 0.432 62 L N -1.274 119.978 121.223 0.049 0.000 2.554 62 L HA 0.222 4.563 4.340 0.001 0.000 0.226 62 L C 1.711 178.629 176.870 0.080 0.000 1.137 62 L CA 0.618 55.489 54.840 0.051 0.000 0.863 62 L CB -0.547 41.531 42.059 0.031 0.000 0.985 62 L HN 0.585 nan 8.230 nan 0.000 0.451 63 G N -0.957 107.903 108.800 0.100 0.000 2.213 63 G HA2 -0.395 3.566 3.960 0.001 0.000 0.226 63 G HA3 -0.395 3.566 3.960 0.001 0.000 0.226 63 G C 0.693 175.643 174.900 0.084 0.000 0.992 63 G CA 0.322 45.477 45.100 0.092 0.000 0.632 63 G HN 0.289 nan 8.290 nan 0.000 0.511 64 Y N 1.637 121.937 120.300 0.000 0.000 2.224 64 Y HA 0.191 4.743 4.550 0.003 0.000 0.289 64 Y C 2.383 178.273 175.900 -0.017 0.000 1.146 64 Y CA 2.566 60.687 58.100 0.034 0.000 1.182 64 Y CB -0.164 38.312 38.460 0.027 0.000 0.983 64 Y HN 0.271 nan 8.280 nan 0.000 0.524 65 G N -0.116 108.554 108.800 -0.216 0.000 3.383 65 G HA2 0.228 4.189 3.960 0.001 0.000 0.251 65 G HA3 0.228 4.189 3.960 0.001 0.000 0.251 65 G C -0.645 173.787 174.900 -0.781 0.000 1.203 65 G CA -0.130 44.438 45.100 -0.885 0.000 0.852 65 G HN 0.210 nan 8.290 nan 0.000 0.531 66 L N 0.231 121.264 121.223 -0.317 0.000 2.329 66 L HA 0.829 5.170 4.340 0.001 0.000 0.279 66 L C -0.323 176.537 176.870 -0.018 0.000 1.014 66 L CA -0.356 54.303 54.840 -0.300 0.000 0.814 66 L CB 2.469 44.268 42.059 -0.433 0.000 1.257 66 L HN -0.060 nan 8.230 nan 0.000 0.424 67 T N 4.244 118.839 114.554 0.068 0.000 2.887 67 T HA 0.628 4.979 4.350 0.001 0.000 0.292 67 T C -0.947 173.747 174.700 -0.010 0.000 1.087 67 T CA -0.791 61.357 62.100 0.081 0.000 1.009 67 T CB 1.011 69.970 68.868 0.151 0.000 1.203 67 T HN 0.524 nan 8.240 nan 0.000 0.518 68 M N 3.133 122.721 119.600 -0.021 0.000 2.180 68 M HA 0.484 4.965 4.480 0.001 0.000 0.350 68 M C -0.948 175.349 176.300 -0.006 0.000 1.125 68 M CA -0.732 54.546 55.300 -0.037 0.000 1.031 68 M CB 1.084 33.653 32.600 -0.053 0.000 1.623 68 M HN 0.307 nan 8.290 nan 0.000 0.451 69 V N 6.171 126.095 119.914 0.017 0.000 2.409 69 V HA 0.420 4.541 4.120 0.001 0.000 0.291 69 V C -2.154 173.968 176.094 0.046 0.000 1.020 69 V CA -1.577 60.781 62.300 0.096 0.000 0.848 69 V CB 1.867 33.842 31.823 0.253 0.000 0.990 69 V HN 0.612 nan 8.190 nan 0.000 0.430 70 P HA 0.415 nan 4.420 nan 0.000 0.276 70 P C -1.093 176.289 177.300 0.137 0.000 1.243 70 P CA 0.147 63.244 63.100 -0.004 0.000 0.768 70 P CB 0.429 32.139 31.700 0.018 0.000 0.856 71 F N -1.913 118.044 119.950 0.012 0.000 2.741 71 F HA 0.616 5.144 4.527 0.001 0.000 0.311 71 F C 0.634 176.424 175.800 -0.017 0.000 1.149 71 F CA -0.803 57.222 58.000 0.042 0.000 0.930 71 F CB 0.157 39.232 39.000 0.124 0.000 1.312 71 F HN 0.472 nan 8.300 nan 0.000 0.450 72 G N 0.454 109.359 108.800 0.175 0.000 2.379 72 G HA2 0.206 4.166 3.960 0.001 0.000 0.297 72 G HA3 0.206 4.166 3.960 0.001 0.000 0.297 72 G C 1.174 176.002 174.900 -0.120 0.000 1.004 72 G CA 1.010 46.051 45.100 -0.099 0.000 0.921 72 G HN 2.712 nan 8.290 nan 0.000 0.511 73 G N -1.456 107.303 108.800 -0.068 0.000 2.296 73 G HA2 -0.199 3.761 3.960 0.001 0.000 0.282 73 G HA3 -0.199 3.761 3.960 0.001 0.000 0.282 73 G C 0.166 174.997 174.900 -0.116 0.000 1.014 73 G CA 1.234 46.289 45.100 -0.075 0.000 0.812 73 G HN 1.099 nan 8.290 nan 0.000 0.508 74 E N -0.933 119.156 120.200 -0.185 0.000 2.410 74 E HA 0.432 4.783 4.350 0.001 0.000 0.269 74 E C -0.624 175.825 176.600 -0.251 0.000 0.937 74 E CA -0.964 55.306 56.400 -0.217 0.000 0.793 74 E CB 1.111 30.651 29.700 -0.267 0.000 1.314 74 E HN 0.148 nan 8.360 nan 0.000 0.447 75 Q N 1.808 121.488 119.800 -0.200 0.000 2.430 75 Q HA 0.288 4.629 4.340 0.001 0.000 0.245 75 Q C -0.890 174.983 176.000 -0.212 0.000 1.021 75 Q CA -0.294 55.404 55.803 -0.175 0.000 0.867 75 Q CB 0.665 29.338 28.738 -0.107 0.000 1.210 75 Q HN 0.320 nan 8.270 nan 0.000 0.487 76 N N 4.560 123.081 118.700 -0.298 0.000 2.419 76 N HA 0.262 5.003 4.740 0.001 0.000 0.264 76 N C -2.455 172.984 175.510 -0.118 0.000 1.031 76 N CA -1.360 51.520 53.050 -0.283 0.000 0.951 76 N CB 1.378 39.495 38.487 -0.617 0.000 1.101 76 N HN 0.216 nan 8.380 nan 0.000 0.488 77 P HA 0.204 nan 4.420 nan 0.000 0.276 77 P C -0.551 176.682 177.300 -0.112 0.000 1.253 77 P CA -0.045 62.971 63.100 -0.141 0.000 0.766 77 P CB 0.844 32.445 31.700 -0.166 0.000 0.845 78 I N 4.961 125.472 120.570 -0.099 0.000 2.410 78 I HA 0.188 4.359 4.170 0.001 0.000 0.286 78 I C -0.043 176.051 176.117 -0.039 0.000 1.009 78 I CA -1.141 60.173 61.300 0.024 0.000 1.111 78 I CB 1.004 39.093 38.000 0.148 0.000 1.262 78 I HN 0.286 nan 8.210 nan 0.000 0.443 79 Y N 6.228 126.555 120.300 0.045 0.000 2.620 79 Y HA 0.018 4.568 4.550 0.001 0.000 0.352 79 Y C 1.390 177.245 175.900 -0.076 0.000 1.140 79 Y CA -0.136 57.895 58.100 -0.116 0.000 1.529 79 Y CB 0.224 38.569 38.460 -0.192 0.000 1.321 79 Y HN 0.631 nan 8.280 nan 0.000 0.501 80 W N 0.756 122.121 121.300 0.108 0.000 2.519 80 W HA 0.016 4.676 4.660 -0.000 0.000 0.266 80 W C 1.121 177.694 176.519 0.090 0.000 1.253 80 W CA 0.863 58.311 57.345 0.171 0.000 1.274 80 W CB -0.747 28.738 29.460 0.041 0.000 1.114 80 W HN 0.523 nan 8.180 nan 0.000 0.596 81 A N 2.096 124.445 122.820 -0.785 0.000 2.125 81 A HA -0.147 4.174 4.320 0.001 0.000 0.219 81 A C 2.156 179.418 177.584 -0.536 0.000 1.156 81 A CA 1.219 52.802 52.037 -0.757 0.000 0.671 81 A CB -0.725 17.688 19.000 -0.979 0.000 0.794 81 A HN 0.357 nan 8.150 nan 0.000 0.459 82 R N -1.521 118.531 120.500 -0.746 0.000 2.120 82 R HA -0.178 4.163 4.340 0.001 0.000 0.234 82 R C 1.675 177.048 176.300 -1.544 0.000 1.123 82 R CA 1.776 57.060 56.100 -1.359 0.000 0.975 82 R CB -0.521 28.605 30.300 -1.957 0.000 0.866 82 R HN 0.728 nan 8.270 nan 0.000 0.446 83 Y N 0.405 120.346 120.300 -0.598 0.000 2.314 83 Y HA -0.003 4.548 4.550 0.001 0.000 0.293 83 Y C 2.588 178.438 175.900 -0.083 0.000 1.129 83 Y CA 0.704 58.656 58.100 -0.246 0.000 1.201 83 Y CB -0.384 38.058 38.460 -0.031 0.000 0.999 83 Y HN 0.069 nan 8.280 nan 0.000 0.541 84 A N 0.135 123.040 122.820 0.142 0.000 1.933 84 A HA -0.225 4.096 4.320 0.001 0.000 0.218 84 A C 2.015 179.728 177.584 0.214 0.000 1.175 84 A CA 1.907 54.073 52.037 0.214 0.000 0.628 84 A CB -0.718 18.496 19.000 0.357 0.000 0.814 84 A HN 0.456 nan 8.150 nan 0.000 0.444 85 D N -0.860 119.542 120.400 0.004 0.000 2.078 85 D HA -0.198 4.443 4.640 0.001 0.000 0.193 85 D C 1.745 178.161 176.300 0.193 0.000 0.990 85 D CA 1.435 55.475 54.000 0.068 0.000 0.827 85 D CB -0.385 40.321 40.800 -0.156 0.000 0.975 85 D HN 0.527 nan 8.370 nan 0.000 0.451 86 W N 0.792 122.045 121.300 -0.078 0.000 2.374 86 W HA -0.059 4.602 4.660 0.002 0.000 0.288 86 W C 2.357 178.801 176.519 -0.125 0.000 1.218 86 W CA 0.064 57.311 57.345 -0.162 0.000 1.245 86 W CB -1.517 27.771 29.460 -0.288 0.000 1.126 86 W HN 0.132 nan 8.180 nan 0.000 0.545 87 L N -0.440 120.835 121.223 0.086 0.000 2.081 87 L HA -0.232 4.109 4.340 0.001 0.000 0.212 87 L C 1.959 178.665 176.870 -0.273 0.000 1.080 87 L CA 2.117 56.855 54.840 -0.169 0.000 0.754 87 L CB -0.866 40.965 42.059 -0.380 0.000 0.893 87 L HN -0.160 nan 8.230 nan 0.000 0.433 88 F N -1.674 118.336 119.950 0.101 0.000 2.559 88 F HA 0.076 4.605 4.527 0.003 0.000 0.286 88 F C 2.447 178.296 175.800 0.083 0.000 1.108 88 F CA 0.925 58.976 58.000 0.086 0.000 1.436 88 F CB -1.083 37.967 39.000 0.083 0.000 1.130 88 F HN 0.113 nan 8.300 nan 0.000 0.584 89 T N -2.944 111.771 114.554 0.268 0.000 2.942 89 T HA -0.106 4.245 4.350 0.001 0.000 0.265 89 T C 2.007 176.756 174.700 0.083 0.000 1.062 89 T CA 1.472 63.677 62.100 0.175 0.000 1.139 89 T CB -1.056 67.916 68.868 0.172 0.000 0.883 89 T HN 0.307 nan 8.240 nan 0.000 0.468 90 T N 0.468 115.032 114.554 0.017 0.000 2.857 90 T HA 0.051 4.402 4.350 0.001 0.000 0.266 90 T C -0.312 174.484 174.700 0.161 0.000 1.048 90 T CA 0.672 62.748 62.100 -0.040 0.000 1.139 90 T CB -1.496 67.154 68.868 -0.363 0.000 0.874 90 T HN 0.337 nan 8.240 nan 0.000 0.455 91 P HA 0.103 nan 4.420 nan 0.000 0.219 91 P C 1.768 179.150 177.300 0.136 0.000 1.150 91 P CA 0.592 63.778 63.100 0.144 0.000 0.814 91 P CB -0.245 31.521 31.700 0.110 0.000 0.787 92 L N -0.974 120.329 121.223 0.134 0.000 2.046 92 L HA -0.163 4.178 4.340 0.001 0.000 0.208 92 L C 2.758 179.688 176.870 0.100 0.000 1.077 92 L CA 1.355 56.265 54.840 0.117 0.000 0.747 92 L CB -0.985 41.149 42.059 0.125 0.000 0.896 92 L HN -0.095 nan 8.230 nan 0.000 0.432 93 L N -0.688 120.580 121.223 0.075 0.000 2.046 93 L HA -0.249 4.092 4.340 0.001 0.000 0.208 93 L C 2.459 179.365 176.870 0.061 0.000 1.077 93 L CA 1.209 56.028 54.840 -0.034 0.000 0.747 93 L CB -0.407 41.586 42.059 -0.109 0.000 0.896 93 L HN 0.264 nan 8.230 nan 0.000 0.432 94 L N -0.891 120.409 121.223 0.128 0.000 2.141 94 L HA -0.227 4.114 4.340 0.001 0.000 0.209 94 L C 2.496 179.438 176.870 0.121 0.000 1.094 94 L CA 0.823 55.725 54.840 0.103 0.000 0.763 94 L CB -0.389 41.743 42.059 0.121 0.000 0.908 94 L HN 0.317 nan 8.230 nan 0.000 0.437 95 L N -0.235 121.057 121.223 0.115 0.000 2.046 95 L HA -0.243 4.097 4.340 0.001 0.000 0.208 95 L C 2.190 179.131 176.870 0.119 0.000 1.077 95 L CA 1.521 56.415 54.840 0.091 0.000 0.747 95 L CB -0.357 41.743 42.059 0.069 0.000 0.896 95 L HN 0.328 nan 8.230 nan 0.000 0.432 96 D N -0.107 120.409 120.400 0.193 0.000 2.123 96 D HA -0.193 4.448 4.640 0.001 0.000 0.196 96 D C 2.336 178.839 176.300 0.338 0.000 0.992 96 D CA 1.161 55.371 54.000 0.349 0.000 0.833 96 D CB -0.058 41.003 40.800 0.434 0.000 0.954 96 D HN 0.298 nan 8.370 nan 0.000 0.455 97 L N 0.315 121.697 121.223 0.266 0.000 2.027 97 L HA -0.113 4.228 4.340 0.001 0.000 0.206 97 L C 2.581 179.460 176.870 0.016 0.000 1.074 97 L CA 1.114 56.088 54.840 0.224 0.000 0.745 97 L CB -0.465 41.756 42.059 0.269 0.000 0.898 97 L HN -0.038 nan 8.230 nan 0.000 0.433 98 A N 0.049 122.875 122.820 0.010 0.000 1.940 98 A HA -0.171 4.150 4.320 0.001 0.000 0.219 98 A C 2.269 179.777 177.584 -0.126 0.000 1.176 98 A CA 1.472 53.448 52.037 -0.103 0.000 0.631 98 A CB -0.654 18.365 19.000 0.032 0.000 0.814 98 A HN 0.365 nan 8.150 nan 0.000 0.446 99 L N -1.309 119.906 121.223 -0.014 0.000 2.109 99 L HA -0.118 4.223 4.340 0.001 0.000 0.207 99 L C 2.478 179.403 176.870 0.091 0.000 1.086 99 L CA 0.474 55.298 54.840 -0.027 0.000 0.760 99 L CB -0.451 41.504 42.059 -0.175 0.000 0.910 99 L HN 0.322 nan 8.230 nan 0.000 0.437 100 L N 0.210 121.558 121.223 0.208 0.000 1.990 100 L HA -0.199 4.142 4.340 0.001 0.000 0.213 100 L C 2.386 179.155 176.870 -0.169 0.000 1.072 100 L CA 2.096 56.981 54.840 0.076 0.000 0.755 100 L CB -0.655 41.385 42.059 -0.032 0.000 0.889 100 L HN 0.235 nan 8.230 nan 0.000 0.432 101 V N -3.543 116.113 119.914 -0.430 0.000 3.623 101 V HA 0.164 4.284 4.120 0.001 0.000 0.271 101 V C 0.773 176.641 176.094 -0.378 0.000 1.248 101 V CA 0.625 62.572 62.300 -0.589 0.000 1.156 101 V CB -0.766 30.338 31.823 -1.199 0.000 0.870 101 V HN 0.585 nan 8.190 nan 0.000 0.453 102 D N 0.446 120.705 120.400 -0.234 0.000 2.746 102 D HA -0.164 4.477 4.640 0.001 0.000 0.236 102 D C 0.435 176.649 176.300 -0.143 0.000 1.129 102 D CA 0.821 54.732 54.000 -0.148 0.000 0.691 102 D CB -1.153 39.582 40.800 -0.109 0.000 1.077 102 D HN 1.164 nan 8.370 nan 0.000 0.432 103 A N 0.663 123.378 122.820 -0.175 0.000 2.466 103 A HA 0.276 4.597 4.320 0.001 0.000 0.238 103 A C 0.601 178.193 177.584 0.014 0.000 1.074 103 A CA 0.181 52.188 52.037 -0.050 0.000 0.774 103 A CB 0.395 19.422 19.000 0.045 0.000 1.015 103 A HN 0.315 nan 8.150 nan 0.000 0.498 104 D N 0.819 121.256 120.400 0.061 0.000 2.400 104 D HA 0.028 4.669 4.640 0.001 0.000 0.238 104 D C 1.275 177.608 176.300 0.055 0.000 1.157 104 D CA 0.315 54.344 54.000 0.050 0.000 0.889 104 D CB 0.604 41.439 40.800 0.060 0.000 1.199 104 D HN 0.646 nan 8.370 nan 0.000 0.436 105 Q N 1.051 120.873 119.800 0.037 0.000 2.096 105 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 105 Q C 2.026 178.057 176.000 0.052 0.000 0.982 105 Q CA 1.579 57.404 55.803 0.038 0.000 0.850 105 Q CB -0.157 28.597 28.738 0.026 0.000 0.901 105 Q HN 0.696 nan 8.270 nan 0.000 0.422 106 G N -0.452 108.380 108.800 0.053 0.000 2.422 106 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 106 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 106 G C 1.316 176.264 174.900 0.080 0.000 1.146 106 G CA 1.291 46.427 45.100 0.059 0.000 0.769 106 G HN 0.280 nan 8.290 nan 0.000 0.547 107 T N 1.114 115.723 114.554 0.092 0.000 2.857 107 T HA 0.044 4.395 4.350 0.001 0.000 0.266 107 T C 2.375 177.153 174.700 0.129 0.000 1.048 107 T CA 0.596 62.764 62.100 0.112 0.000 1.139 107 T CB -0.063 68.894 68.868 0.149 0.000 0.874 107 T HN 0.257 nan 8.240 nan 0.000 0.455 108 I N 0.680 121.320 120.570 0.117 0.000 2.252 108 I HA -0.103 4.068 4.170 0.001 0.000 0.245 108 I C 2.256 178.431 176.117 0.097 0.000 1.102 108 I CA 0.692 62.057 61.300 0.108 0.000 1.385 108 I CB -0.290 37.756 38.000 0.076 0.000 1.064 108 I HN 0.166 nan 8.210 nan 0.000 0.414 109 L N 1.262 122.534 121.223 0.082 0.000 2.046 109 L HA -0.126 4.215 4.340 0.001 0.000 0.208 109 L C 2.580 179.503 176.870 0.089 0.000 1.077 109 L CA 2.083 56.966 54.840 0.073 0.000 0.747 109 L CB -0.957 41.136 42.059 0.056 0.000 0.896 109 L HN 0.193 nan 8.230 nan 0.000 0.432 110 A N -0.657 122.231 122.820 0.112 0.000 1.908 110 A HA -0.188 4.133 4.320 0.001 0.000 0.218 110 A C 2.284 179.996 177.584 0.212 0.000 1.181 110 A CA 2.024 54.160 52.037 0.165 0.000 0.627 110 A CB -0.827 18.309 19.000 0.227 0.000 0.818 110 A HN 0.483 nan 8.150 nan 0.000 0.445 111 L N -0.744 120.585 121.223 0.176 0.000 1.994 111 L HA -0.166 4.175 4.340 0.001 0.000 0.208 111 L C 2.574 179.531 176.870 0.146 0.000 1.071 111 L CA 1.302 56.240 54.840 0.164 0.000 0.745 111 L CB -0.640 41.500 42.059 0.134 0.000 0.892 111 L HN 0.241 nan 8.230 nan 0.000 0.431 112 V N 0.189 120.175 119.914 0.119 0.000 2.332 112 V HA -0.256 3.864 4.120 0.001 0.000 0.248 112 V C 2.550 178.692 176.094 0.081 0.000 1.055 112 V CA 2.114 64.473 62.300 0.098 0.000 1.038 112 V CB -1.299 30.573 31.823 0.082 0.000 0.651 112 V HN 0.611 nan 8.190 nan 0.000 0.450 113 G N -0.733 108.112 108.800 0.075 0.000 2.402 113 G HA2 -0.134 3.827 3.960 0.001 0.000 0.216 113 G HA3 -0.134 3.827 3.960 0.001 0.000 0.216 113 G C 1.732 176.660 174.900 0.047 0.000 1.162 113 G CA 0.871 45.999 45.100 0.047 0.000 0.777 113 G HN 0.611 nan 8.290 nan 0.000 0.539 114 A N 0.548 123.420 122.820 0.086 0.000 1.969 114 A HA -0.046 4.275 4.320 0.001 0.000 0.218 114 A C 2.063 179.707 177.584 0.099 0.000 1.169 114 A CA 1.918 54.010 52.037 0.091 0.000 0.635 114 A CB -0.386 18.757 19.000 0.238 0.000 0.810 114 A HN 0.368 nan 8.150 nan 0.000 0.445 115 D N -0.186 120.284 120.400 0.117 0.000 2.117 115 D HA -0.093 4.548 4.640 0.001 0.000 0.198 115 D C 2.059 178.390 176.300 0.051 0.000 0.982 115 D CA 1.469 55.534 54.000 0.108 0.000 0.828 115 D CB -0.272 40.612 40.800 0.141 0.000 0.967 115 D HN 0.357 nan 8.370 nan 0.000 0.464 116 G N 0.978 109.798 108.800 0.033 0.000 2.432 116 G HA2 -0.190 3.771 3.960 0.001 0.000 0.219 116 G HA3 -0.190 3.771 3.960 0.001 0.000 0.219 116 G C 1.948 176.847 174.900 -0.002 0.000 1.135 116 G CA 0.307 45.406 45.100 -0.003 0.000 0.767 116 G HN 0.322 nan 8.290 nan 0.000 0.550 117 I N 0.163 120.738 120.570 0.008 0.000 2.252 117 I HA -0.157 4.013 4.170 0.001 0.000 0.245 117 I C 2.762 178.885 176.117 0.009 0.000 1.102 117 I CA 1.106 62.409 61.300 0.005 0.000 1.385 117 I CB -0.176 37.823 38.000 -0.001 0.000 1.064 117 I HN 0.231 nan 8.210 nan 0.000 0.414 118 M N 0.768 120.377 119.600 0.015 0.000 2.065 118 M HA -0.256 4.225 4.480 0.001 0.000 0.259 118 M C 2.226 178.533 176.300 0.011 0.000 1.069 118 M CA 2.096 57.396 55.300 -0.001 0.000 1.110 118 M CB 0.010 32.615 32.600 0.009 0.000 1.328 118 M HN 0.085 nan 8.290 nan 0.000 0.405 119 I N 0.023 120.617 120.570 0.041 0.000 2.286 119 I HA -0.108 4.063 4.170 0.001 0.000 0.245 119 I C 2.665 178.835 176.117 0.089 0.000 1.104 119 I CA 1.611 62.994 61.300 0.137 0.000 1.397 119 I CB -2.339 35.743 38.000 0.137 0.000 1.072 119 I HN 0.432 nan 8.210 nan 0.000 0.417 120 G N 0.865 109.665 108.800 0.001 0.000 2.422 120 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 120 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 120 G C 1.681 176.494 174.900 -0.145 0.000 1.140 120 G CA 1.358 46.413 45.100 -0.075 0.000 0.775 120 G HN 0.484 nan 8.290 nan 0.000 0.545 121 T N -1.269 113.238 114.554 -0.079 0.000 2.951 121 T HA 0.090 4.441 4.350 0.001 0.000 0.268 121 T C 2.423 177.067 174.700 -0.094 0.000 1.073 121 T CA 1.377 63.435 62.100 -0.069 0.000 1.134 121 T CB -0.351 68.627 68.868 0.185 0.000 0.884 121 T HN 0.187 nan 8.240 nan 0.000 0.479 122 G N 1.558 110.317 108.800 -0.067 0.000 2.418 122 G HA2 -0.072 3.889 3.960 0.001 0.000 0.217 122 G HA3 -0.072 3.889 3.960 0.001 0.000 0.217 122 G C 1.424 176.195 174.900 -0.216 0.000 1.158 122 G CA 0.885 45.949 45.100 -0.060 0.000 0.771 122 G HN 0.472 nan 8.290 nan 0.000 0.545 123 L N 0.776 121.730 121.223 -0.448 0.000 2.056 123 L HA 0.046 4.386 4.340 0.001 0.000 0.207 123 L C 2.874 179.455 176.870 -0.480 0.000 1.078 123 L CA 1.360 55.727 54.840 -0.790 0.000 0.749 123 L CB -0.517 41.256 42.059 -0.476 0.000 0.901 123 L HN 0.066 nan 8.230 nan 0.000 0.433 124 V N 0.248 119.878 119.914 -0.473 0.000 2.343 124 V HA -0.226 3.894 4.120 0.001 0.000 0.247 124 V C 2.620 178.393 176.094 -0.534 0.000 1.051 124 V CA 1.843 63.764 62.300 -0.632 0.000 1.036 124 V CB -1.582 29.566 31.823 -1.125 0.000 0.654 124 V HN 0.645 nan 8.190 nan 0.000 0.451 125 G N -0.533 108.059 108.800 -0.347 0.000 2.422 125 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 125 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 125 G C 1.733 176.738 174.900 0.175 0.000 1.146 125 G CA 1.004 46.139 45.100 0.059 0.000 0.769 125 G HN 0.619 nan 8.290 nan 0.000 0.547 126 A N 0.255 123.166 122.820 0.152 0.000 1.969 126 A HA 0.201 4.521 4.320 0.001 0.000 0.218 126 A C 2.176 179.767 177.584 0.011 0.000 1.169 126 A CA 0.956 53.088 52.037 0.159 0.000 0.635 126 A CB -0.198 18.803 19.000 0.001 0.000 0.810 126 A HN 0.364 nan 8.150 nan 0.000 0.445 127 L N -0.458 120.720 121.223 -0.076 0.000 2.640 127 L HA 0.100 4.441 4.340 0.001 0.000 0.230 127 L C 0.181 177.027 176.870 -0.040 0.000 1.123 127 L CA -0.227 54.581 54.840 -0.053 0.000 0.900 127 L CB -0.049 41.937 42.059 -0.123 0.000 1.146 127 L HN 0.084 nan 8.230 nan 0.000 0.484 128 T N 0.630 115.150 114.554 -0.057 0.000 2.851 128 T HA 0.092 4.443 4.350 0.001 0.000 0.298 128 T C 1.181 175.911 174.700 0.049 0.000 0.977 128 T CA 0.019 62.125 62.100 0.011 0.000 1.126 128 T CB 1.166 70.084 68.868 0.083 0.000 0.916 128 T HN 0.196 nan 8.240 nan 0.000 0.529 129 K N 1.653 122.118 120.400 0.108 0.000 2.379 129 K HA 0.144 4.465 4.320 0.001 0.000 0.194 129 K C 0.183 176.876 176.600 0.155 0.000 1.031 129 K CA 0.167 56.552 56.287 0.162 0.000 1.037 129 K CB 0.523 33.099 32.500 0.127 0.000 0.824 129 K HN 0.300 nan 8.250 nan 0.000 0.516 130 V N 2.580 122.552 119.914 0.097 0.000 2.368 130 V HA -0.021 4.099 4.120 0.001 0.000 0.266 130 V C 0.777 176.879 176.094 0.014 0.000 1.045 130 V CA -0.335 61.957 62.300 -0.013 0.000 0.899 130 V CB 0.300 31.941 31.823 -0.303 0.000 1.006 130 V HN 0.197 nan 8.190 nan 0.000 0.470 131 Y N 4.486 124.774 120.300 -0.020 0.000 2.081 131 Y HA -0.296 4.255 4.550 0.001 0.000 0.280 131 Y C 2.531 178.493 175.900 0.103 0.000 1.163 131 Y CA 2.479 60.589 58.100 0.017 0.000 1.135 131 Y CB -0.054 38.505 38.460 0.166 0.000 0.970 131 Y HN 0.608 nan 8.280 nan 0.000 0.498 132 S N -0.744 115.022 115.700 0.110 0.000 2.383 132 S HA -0.206 4.265 4.470 0.001 0.000 0.229 132 S C 1.657 176.427 174.600 0.283 0.000 1.030 132 S CA 1.381 59.686 58.200 0.176 0.000 1.002 132 S CB -0.606 62.664 63.200 0.117 0.000 0.829 132 S HN 0.522 nan 8.310 nan 0.000 0.467 133 Y N 1.877 122.234 120.300 0.095 0.000 2.509 133 Y HA 0.096 4.646 4.550 0.001 0.000 0.293 133 Y C 2.164 178.128 175.900 0.107 0.000 1.133 133 Y CA -0.156 57.988 58.100 0.074 0.000 1.283 133 Y CB -0.728 37.809 38.460 0.129 0.000 1.001 133 Y HN 0.220 nan 8.280 nan 0.000 0.555 134 R N -0.789 119.772 120.500 0.102 0.000 2.139 134 R HA -0.186 4.155 4.340 0.001 0.000 0.243 134 R C 1.625 177.921 176.300 -0.007 0.000 1.145 134 R CA 1.805 57.887 56.100 -0.030 0.000 0.976 134 R CB -0.618 29.344 30.300 -0.563 0.000 0.866 134 R HN 0.275 nan 8.270 nan 0.000 0.449 135 F N -0.577 119.474 119.950 0.167 0.000 2.615 135 F HA -0.018 4.510 4.527 0.002 0.000 0.297 135 F C 2.172 178.095 175.800 0.206 0.000 1.124 135 F CA 0.249 58.366 58.000 0.195 0.000 1.451 135 F CB -0.248 38.757 39.000 0.010 0.000 1.103 135 F HN -0.239 nan 8.300 nan 0.000 0.569 136 V N -1.020 119.021 119.914 0.210 0.000 2.358 136 V HA -0.289 3.832 4.120 0.001 0.000 0.246 136 V C 1.965 177.980 176.094 -0.131 0.000 1.047 136 V CA 1.648 63.922 62.300 -0.044 0.000 1.035 136 V CB -0.777 30.864 31.823 -0.304 0.000 0.658 136 V HN 0.426 nan 8.190 nan 0.000 0.452 137 W N -1.287 120.054 121.300 0.069 0.000 2.388 137 W HA -0.146 4.515 4.660 0.002 0.000 0.294 137 W C 2.433 178.914 176.519 -0.063 0.000 1.212 137 W CA 0.857 58.193 57.345 -0.016 0.000 1.271 137 W CB -0.517 28.924 29.460 -0.032 0.000 1.126 137 W HN 0.340 nan 8.180 nan 0.000 0.535 138 W N 1.246 122.530 121.300 -0.026 0.000 2.338 138 W HA -0.265 4.396 4.660 0.001 0.000 0.304 138 W C 2.339 178.813 176.519 -0.076 0.000 1.212 138 W CA 3.041 60.249 57.345 -0.227 0.000 1.264 138 W CB -0.570 28.788 29.460 -0.171 0.000 1.142 138 W HN -0.137 nan 8.180 nan 0.000 0.512 139 A N 0.036 122.961 122.820 0.175 0.000 1.930 139 A HA -0.129 4.192 4.320 0.001 0.000 0.217 139 A C 1.943 179.418 177.584 -0.181 0.000 1.175 139 A CA 1.766 53.772 52.037 -0.051 0.000 0.627 139 A CB -0.907 18.188 19.000 0.158 0.000 0.815 139 A HN 0.377 nan 8.150 nan 0.000 0.443 140 I N -0.674 119.831 120.570 -0.108 0.000 2.315 140 I HA -0.195 3.976 4.170 0.001 0.000 0.248 140 I C 2.805 178.855 176.117 -0.110 0.000 1.117 140 I CA 1.395 62.635 61.300 -0.101 0.000 1.404 140 I CB -0.126 37.833 38.000 -0.067 0.000 1.071 140 I HN 0.389 nan 8.210 nan 0.000 0.419 141 S N -0.042 115.575 115.700 -0.138 0.000 2.368 141 S HA -0.200 4.270 4.470 0.001 0.000 0.225 141 S C 2.120 176.568 174.600 -0.254 0.000 1.030 141 S CA 2.254 60.351 58.200 -0.172 0.000 0.999 141 S CB -0.337 62.730 63.200 -0.221 0.000 0.844 141 S HN 0.422 nan 8.310 nan 0.000 0.459 142 T N 1.865 116.138 114.554 -0.468 0.000 2.788 142 T HA 0.046 4.397 4.350 0.001 0.000 0.268 142 T C 2.031 176.593 174.700 -0.232 0.000 1.044 142 T CA 1.271 63.080 62.100 -0.486 0.000 1.139 142 T CB -0.624 67.677 68.868 -0.944 0.000 0.867 142 T HN 0.536 nan 8.240 nan 0.000 0.454 143 A N 1.241 123.949 122.820 -0.187 0.000 1.969 143 A HA 0.204 4.525 4.320 0.001 0.000 0.218 143 A C 2.599 180.177 177.584 -0.011 0.000 1.169 143 A CA 1.680 53.668 52.037 -0.082 0.000 0.635 143 A CB -0.922 18.030 19.000 -0.079 0.000 0.810 143 A HN 0.498 nan 8.150 nan 0.000 0.445 144 A N -0.644 122.162 122.820 -0.023 0.000 1.930 144 A HA -0.117 4.204 4.320 0.001 0.000 0.217 144 A C 2.244 179.899 177.584 0.119 0.000 1.175 144 A CA 1.753 53.820 52.037 0.051 0.000 0.627 144 A CB -0.517 18.493 19.000 0.016 0.000 0.815 144 A HN 0.581 nan 8.150 nan 0.000 0.443 145 M N -0.527 119.102 119.600 0.049 0.000 2.117 145 M HA -0.110 4.371 4.480 0.001 0.000 0.262 145 M C 1.841 178.208 176.300 0.112 0.000 1.065 145 M CA 1.637 56.993 55.300 0.094 0.000 1.114 145 M CB -0.267 32.360 32.600 0.046 0.000 1.361 145 M HN 0.428 nan 8.290 nan 0.000 0.408 146 L N -1.187 120.086 121.223 0.082 0.000 2.141 146 L HA -0.206 4.135 4.340 0.001 0.000 0.209 146 L C 2.449 179.412 176.870 0.154 0.000 1.094 146 L CA 0.993 55.898 54.840 0.109 0.000 0.763 146 L CB -0.929 41.171 42.059 0.067 0.000 0.908 146 L HN 0.333 nan 8.230 nan 0.000 0.437 147 Y N 1.014 121.338 120.300 0.040 0.000 2.128 147 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 147 Y C 2.368 178.343 175.900 0.126 0.000 1.154 147 Y CA 1.644 59.779 58.100 0.058 0.000 1.149 147 Y CB -0.184 38.274 38.460 -0.003 0.000 0.976 147 Y HN -0.000 nan 8.280 nan 0.000 0.505 148 I N -0.248 120.365 120.570 0.072 0.000 2.179 148 I HA -0.357 3.814 4.170 0.001 0.000 0.242 148 I C 2.337 178.410 176.117 -0.073 0.000 1.088 148 I CA 1.407 62.690 61.300 -0.028 0.000 1.357 148 I CB -0.455 37.590 38.000 0.075 0.000 1.051 148 I HN 0.263 nan 8.210 nan 0.000 0.409 149 L N -0.769 120.469 121.223 0.025 0.000 2.083 149 L HA -0.258 4.083 4.340 0.001 0.000 0.209 149 L C 2.674 179.673 176.870 0.216 0.000 1.083 149 L CA 1.446 56.336 54.840 0.083 0.000 0.752 149 L CB -0.872 41.293 42.059 0.178 0.000 0.899 149 L HN 0.277 nan 8.230 nan 0.000 0.433 150 Y N 0.661 121.003 120.300 0.070 0.000 2.128 150 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 150 Y C 2.453 178.401 175.900 0.080 0.000 1.154 150 Y CA 1.823 60.012 58.100 0.149 0.000 1.149 150 Y CB -0.337 38.071 38.460 -0.087 0.000 0.976 150 Y HN -0.174 nan 8.280 nan 0.000 0.505 151 V N 0.584 120.405 119.914 -0.155 0.000 2.407 151 V HA -0.316 3.805 4.120 0.001 0.000 0.248 151 V C 2.431 178.186 176.094 -0.564 0.000 1.055 151 V CA 1.921 63.984 62.300 -0.395 0.000 1.049 151 V CB -0.706 30.843 31.823 -0.457 0.000 0.662 151 V HN 0.467 nan 8.190 nan 0.000 0.455 152 L N -1.730 119.285 121.223 -0.347 0.000 2.191 152 L HA -0.129 4.212 4.340 0.001 0.000 0.212 152 L C 2.193 178.882 176.870 -0.301 0.000 1.103 152 L CA 1.530 56.228 54.840 -0.235 0.000 0.769 152 L CB -0.408 41.459 42.059 -0.321 0.000 0.908 152 L HN 0.303 nan 8.230 nan 0.000 0.438 153 F N -2.060 117.741 119.950 -0.249 0.000 2.559 153 F HA 0.088 4.616 4.527 0.002 0.000 0.286 153 F C 1.497 176.892 175.800 -0.674 0.000 1.108 153 F CA 0.563 58.297 58.000 -0.444 0.000 1.436 153 F CB 0.134 38.733 39.000 -0.668 0.000 1.130 153 F HN -0.140 nan 8.300 nan 0.000 0.584 154 F N -1.600 118.147 119.950 -0.339 0.000 2.688 154 F HA 0.364 4.892 4.527 0.001 0.000 0.310 154 F C 1.870 177.424 175.800 -0.411 0.000 1.098 154 F CA 0.002 57.740 58.000 -0.436 0.000 1.228 154 F CB 0.197 38.665 39.000 -0.887 0.000 1.042 154 F HN -0.104 nan 8.300 nan 0.000 0.557 155 G N -0.745 107.819 108.800 -0.392 0.000 3.159 155 G HA2 0.210 4.170 3.960 0.001 0.000 0.232 155 G HA3 0.210 4.170 3.960 0.001 0.000 0.232 155 G C 0.052 174.684 174.900 -0.447 0.000 1.116 155 G CA 0.229 45.063 45.100 -0.443 0.000 0.767 155 G HN 0.003 nan 8.290 nan 0.000 0.547 163 M N 1.524 121.093 119.600 -0.052 0.000 2.207 163 M HA 0.436 4.917 4.480 0.001 0.000 0.311 163 M C 0.321 176.595 176.300 -0.042 0.000 1.127 163 M CA -0.125 55.135 55.300 -0.066 0.000 1.181 163 M CB 0.162 32.695 32.600 -0.112 0.000 1.409 163 M HN 0.078 nan 8.290 nan 0.000 0.461 164 R N 0.348 120.826 120.500 -0.037 0.000 2.643 164 R HA 0.231 4.572 4.340 0.001 0.000 0.270 164 R C -2.160 174.126 176.300 -0.023 0.000 1.061 164 R CA -1.508 54.578 56.100 -0.023 0.000 1.107 164 R CB -0.592 29.699 30.300 -0.014 0.000 0.999 164 R HN 0.411 nan 8.270 nan 0.000 0.460 165 P HA -0.268 nan 4.420 nan 0.000 0.218 165 P C 0.575 177.864 177.300 -0.018 0.000 1.154 165 P CA 1.726 64.817 63.100 -0.014 0.000 0.872 165 P CB 0.100 31.793 31.700 -0.012 0.000 0.790 166 E N -0.895 119.292 120.200 -0.021 0.000 2.051 166 E HA -0.110 4.240 4.350 0.001 0.000 0.192 166 E C 1.958 178.534 176.600 -0.041 0.000 0.991 166 E CA 1.036 57.419 56.400 -0.028 0.000 0.799 166 E CB -1.192 28.496 29.700 -0.020 0.000 0.748 166 E HN 0.034 nan 8.360 nan 0.000 0.449 167 V N 1.718 121.607 119.914 -0.041 0.000 2.295 167 V HA -0.273 3.848 4.120 0.001 0.000 0.246 167 V C 2.491 178.579 176.094 -0.011 0.000 1.049 167 V CA 1.867 64.134 62.300 -0.056 0.000 1.024 167 V CB -0.819 30.962 31.823 -0.069 0.000 0.648 167 V HN 0.430 nan 8.190 nan 0.000 0.447 168 A N -0.525 122.292 122.820 -0.004 0.000 1.883 168 A HA -0.268 4.053 4.320 0.001 0.000 0.217 168 A C 2.583 180.205 177.584 0.063 0.000 1.186 168 A CA 2.462 54.531 52.037 0.054 0.000 0.624 168 A CB -0.880 18.135 19.000 0.025 0.000 0.822 168 A HN 0.505 nan 8.150 nan 0.000 0.444 169 S N -1.353 114.349 115.700 0.003 0.000 2.368 169 S HA -0.136 4.335 4.470 0.001 0.000 0.224 169 S C 2.058 176.621 174.600 -0.061 0.000 1.029 169 S CA 2.210 60.394 58.200 -0.027 0.000 0.988 169 S CB -0.587 62.592 63.200 -0.035 0.000 0.838 169 S HN 0.585 nan 8.310 nan 0.000 0.462 170 T N 1.327 115.840 114.554 -0.068 0.000 2.857 170 T HA 0.027 4.378 4.350 0.001 0.000 0.266 170 T C 1.310 175.925 174.700 -0.140 0.000 1.048 170 T CA 1.227 63.249 62.100 -0.130 0.000 1.139 170 T CB -0.457 68.314 68.868 -0.162 0.000 0.874 170 T HN 0.537 nan 8.240 nan 0.000 0.455 171 F N 2.288 122.117 119.950 -0.201 0.000 2.102 171 F HA -0.031 4.496 4.527 0.001 0.000 0.298 171 F C 2.126 177.820 175.800 -0.177 0.000 1.105 171 F CA 1.297 59.175 58.000 -0.203 0.000 1.239 171 F CB -0.234 38.648 39.000 -0.197 0.000 0.991 171 F HN -0.063 nan 8.300 nan 0.000 0.474 172 K N 0.016 120.233 120.400 -0.304 0.000 2.103 172 K HA -0.146 4.175 4.320 0.001 0.000 0.207 172 K C 2.033 178.420 176.600 -0.355 0.000 1.048 172 K CA 1.696 57.751 56.287 -0.385 0.000 0.930 172 K CB -0.521 31.898 32.500 -0.135 0.000 0.716 172 K HN 0.245 nan 8.250 nan 0.000 0.444 173 V N 1.703 121.459 119.914 -0.264 0.000 2.358 173 V HA -0.211 3.909 4.120 0.001 0.000 0.246 173 V C 2.239 178.171 176.094 -0.270 0.000 1.047 173 V CA 1.451 63.621 62.300 -0.217 0.000 1.035 173 V CB -0.362 31.355 31.823 -0.176 0.000 0.658 173 V HN 0.270 nan 8.190 nan 0.000 0.452 174 L N -0.167 120.837 121.223 -0.365 0.000 2.093 174 L HA -0.145 4.196 4.340 0.001 0.000 0.208 174 L C 2.750 179.438 176.870 -0.302 0.000 1.085 174 L CA 1.764 56.364 54.840 -0.400 0.000 0.755 174 L CB -0.592 41.123 42.059 -0.572 0.000 0.904 174 L HN 0.304 nan 8.230 nan 0.000 0.435 175 R N 0.444 120.614 120.500 -0.550 0.000 2.091 175 R HA -0.177 4.163 4.340 0.001 0.000 0.238 175 R C 2.030 178.082 176.300 -0.413 0.000 1.136 175 R CA 1.765 57.483 56.100 -0.637 0.000 0.959 175 R CB -0.115 29.501 30.300 -1.140 0.000 0.856 175 R HN 0.373 nan 8.270 nan 0.000 0.437 176 N N 0.184 118.712 118.700 -0.287 0.000 2.142 176 N HA -0.116 4.624 4.740 0.001 0.000 0.186 176 N C 1.819 177.300 175.510 -0.048 0.000 1.023 176 N CA 1.334 54.319 53.050 -0.107 0.000 0.852 176 N CB -0.267 38.181 38.487 -0.065 0.000 0.998 176 N HN 0.067 nan 8.380 nan 0.000 0.424 177 V N 1.214 121.097 119.914 -0.052 0.000 2.332 177 V HA -0.230 3.891 4.120 0.001 0.000 0.248 177 V C 2.237 178.390 176.094 0.098 0.000 1.055 177 V CA 1.819 64.148 62.300 0.048 0.000 1.038 177 V CB -0.921 30.951 31.823 0.082 0.000 0.651 177 V HN 0.349 nan 8.190 nan 0.000 0.450 178 T N -0.149 114.403 114.554 -0.003 0.000 2.674 178 T HA -0.156 4.194 4.350 0.001 0.000 0.265 178 T C 1.948 176.541 174.700 -0.177 0.000 1.039 178 T CA 1.731 63.715 62.100 -0.193 0.000 1.150 178 T CB -0.236 68.347 68.868 -0.475 0.000 0.864 178 T HN 0.275 nan 8.240 nan 0.000 0.427 179 V N 1.265 121.098 119.914 -0.136 0.000 2.343 179 V HA -0.139 3.981 4.120 0.001 0.000 0.247 179 V C 2.638 178.814 176.094 0.137 0.000 1.051 179 V CA 1.293 63.604 62.300 0.019 0.000 1.036 179 V CB -0.679 31.225 31.823 0.135 0.000 0.654 179 V HN 0.304 nan 8.190 nan 0.000 0.451 180 V N -0.345 119.644 119.914 0.125 0.000 2.307 180 V HA -0.215 3.906 4.120 0.001 0.000 0.245 180 V C 2.217 178.432 176.094 0.202 0.000 1.045 180 V CA 1.938 64.324 62.300 0.144 0.000 1.024 180 V CB -0.425 31.460 31.823 0.104 0.000 0.651 180 V HN 0.433 nan 8.190 nan 0.000 0.449 181 L N -2.047 119.337 121.223 0.267 0.000 2.095 181 L HA -0.095 4.246 4.340 0.001 0.000 0.204 181 L C 2.437 179.632 176.870 0.541 0.000 1.080 181 L CA 1.326 56.376 54.840 0.351 0.000 0.759 181 L CB -0.557 41.744 42.059 0.404 0.000 0.914 181 L HN 0.372 nan 8.230 nan 0.000 0.439 182 W N 0.250 121.668 121.300 0.196 0.000 2.374 182 W HA -0.101 4.560 4.660 0.001 0.000 0.288 182 W C 2.785 179.439 176.519 0.225 0.000 1.218 182 W CA 0.753 58.201 57.345 0.171 0.000 1.245 182 W CB -1.041 28.397 29.460 -0.037 0.000 1.126 182 W HN 0.013 nan 8.180 nan 0.000 0.545 183 S N -0.062 115.875 115.700 0.394 0.000 2.447 183 S HA -0.058 4.413 4.470 0.001 0.000 0.233 183 S C 1.992 176.750 174.600 0.264 0.000 1.006 183 S CA 1.098 59.465 58.200 0.278 0.000 0.957 183 S CB -0.471 62.853 63.200 0.207 0.000 0.773 183 S HN 0.238 nan 8.310 nan 0.000 0.507 184 A N 0.060 123.035 122.820 0.257 0.000 2.067 184 A HA 0.040 4.361 4.320 0.001 0.000 0.217 184 A C 1.664 179.354 177.584 0.177 0.000 1.156 184 A CA 0.741 52.872 52.037 0.157 0.000 0.683 184 A CB -0.631 18.395 19.000 0.043 0.000 0.808 184 A HN 0.494 nan 8.150 nan 0.000 0.455 185 Y N 0.786 121.186 120.300 0.168 0.000 2.145 185 Y HA -0.118 4.433 4.550 0.001 0.000 0.286 185 Y C -0.068 176.060 175.900 0.380 0.000 1.145 185 Y CA 1.956 60.218 58.100 0.270 0.000 1.148 185 Y CB -1.428 37.038 38.460 0.010 0.000 0.981 185 Y HN 0.319 nan 8.280 nan 0.000 0.507 186 P HA -0.142 nan 4.420 nan 0.000 0.218 186 P C 1.722 179.475 177.300 0.756 0.000 1.148 186 P CA 1.668 65.112 63.100 0.575 0.000 0.822 186 P CB -0.046 31.815 31.700 0.268 0.000 0.784 187 V N 0.030 120.227 119.914 0.471 0.000 2.358 187 V HA -0.165 3.956 4.120 0.001 0.000 0.246 187 V C 2.818 179.072 176.094 0.268 0.000 1.047 187 V CA 1.518 64.029 62.300 0.352 0.000 1.035 187 V CB -1.145 30.807 31.823 0.215 0.000 0.658 187 V HN -0.054 nan 8.190 nan 0.000 0.452 188 V N -1.210 118.818 119.914 0.189 0.000 2.343 188 V HA -0.282 3.839 4.120 0.001 0.000 0.247 188 V C 2.009 178.202 176.094 0.166 0.000 1.051 188 V CA 2.312 64.598 62.300 -0.024 0.000 1.036 188 V CB -0.736 30.803 31.823 -0.473 0.000 0.654 188 V HN 0.757 nan 8.190 nan 0.000 0.451 189 W N 0.149 121.626 121.300 0.296 0.000 2.358 189 W HA -0.206 4.454 4.660 0.001 0.000 0.303 189 W C 2.216 178.892 176.519 0.262 0.000 1.208 189 W CA 1.586 59.188 57.345 0.429 0.000 1.274 189 W CB -0.125 29.727 29.460 0.654 0.000 1.138 189 W HN 0.199 nan 8.180 nan 0.000 0.515 190 L N 1.353 122.974 121.223 0.663 0.000 2.083 190 L HA -0.148 4.193 4.340 0.001 0.000 0.209 190 L C 2.188 179.154 176.870 0.159 0.000 1.083 190 L CA 2.223 57.226 54.840 0.273 0.000 0.752 190 L CB -0.781 41.233 42.059 -0.076 0.000 0.899 190 L HN 0.312 nan 8.230 nan 0.000 0.433 191 I N -4.168 116.481 120.570 0.131 0.000 3.603 191 I HA 0.343 4.514 4.170 0.001 0.000 0.297 191 I C 1.274 177.424 176.117 0.055 0.000 1.269 191 I CA 0.291 61.634 61.300 0.072 0.000 1.361 191 I CB -0.821 37.204 38.000 0.042 0.000 1.063 191 I HN 0.123 nan 8.210 nan 0.000 0.448 192 G N 1.383 110.209 108.800 0.043 0.000 2.543 192 G HA2 0.229 4.190 3.960 0.001 0.000 0.267 192 G HA3 0.229 4.190 3.960 0.001 0.000 0.267 192 G C 0.936 175.844 174.900 0.014 0.000 1.406 192 G CA 0.317 45.426 45.100 0.014 0.000 1.048 192 G HN 0.310 nan 8.290 nan 0.000 0.548 193 S N -1.213 114.504 115.700 0.028 0.000 2.447 193 S HA -0.057 4.414 4.470 0.001 0.000 0.233 193 S C 1.682 176.321 174.600 0.065 0.000 1.006 193 S CA 1.544 59.785 58.200 0.068 0.000 0.957 193 S CB -0.037 63.213 63.200 0.084 0.000 0.773 193 S HN 0.513 nan 8.310 nan 0.000 0.507 194 E N 1.496 121.573 120.200 -0.205 0.000 2.285 194 E HA 0.245 4.596 4.350 0.001 0.000 0.194 194 E C 1.497 177.577 176.600 -0.867 0.000 0.997 194 E CA 0.766 56.805 56.400 -0.602 0.000 0.845 194 E CB -0.208 28.665 29.700 -1.378 0.000 0.782 194 E HN 0.649 nan 8.360 nan 0.000 0.491 195 G N -0.592 107.914 108.800 -0.491 0.000 3.434 195 G HA2 0.369 4.329 3.960 0.001 0.000 0.197 195 G HA3 0.369 4.329 3.960 0.001 0.000 0.197 195 G C 0.932 176.016 174.900 0.307 0.000 1.559 195 G CA 0.121 45.125 45.100 -0.161 0.000 0.852 195 G HN 0.173 nan 8.290 nan 0.000 0.682 196 A N -1.013 122.021 122.820 0.357 0.000 2.167 196 A HA 0.414 4.735 4.320 0.001 0.000 0.214 196 A C 1.946 179.686 177.584 0.260 0.000 1.151 196 A CA 1.626 53.880 52.037 0.362 0.000 0.735 196 A CB -0.739 18.358 19.000 0.162 0.000 0.802 196 A HN 2.240 nan 8.150 nan 0.000 0.467 197 G N -0.918 107.991 108.800 0.182 0.000 2.147 197 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 197 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 197 G C 0.691 175.638 174.900 0.078 0.000 1.005 197 G CA 0.533 45.709 45.100 0.127 0.000 0.713 197 G HN 0.465 nan 8.290 nan 0.000 0.515 198 I N -0.725 119.885 120.570 0.067 0.000 2.406 198 I HA 0.057 4.228 4.170 0.001 0.000 0.249 198 I C 1.115 177.247 176.117 0.025 0.000 1.122 198 I CA 0.779 62.103 61.300 0.040 0.000 1.431 198 I CB 0.108 38.129 38.000 0.035 0.000 1.087 198 I HN 0.098 nan 8.210 nan 0.000 0.424 199 V N 2.336 122.263 119.914 0.022 0.000 2.435 199 V HA 0.297 4.418 4.120 0.001 0.000 0.290 199 V C -2.196 173.909 176.094 0.018 0.000 1.030 199 V CA -1.649 60.655 62.300 0.006 0.000 0.881 199 V CB 1.256 33.068 31.823 -0.018 0.000 0.983 199 V HN -0.015 nan 8.190 nan 0.000 0.445 200 P HA 0.141 nan 4.420 nan 0.000 0.272 200 P C 0.694 178.029 177.300 0.059 0.000 1.230 200 P CA -0.468 62.658 63.100 0.043 0.000 0.788 200 P CB 0.674 32.403 31.700 0.048 0.000 0.949 201 L N 2.812 124.087 121.223 0.086 0.000 2.079 201 L HA -0.233 4.107 4.340 0.001 0.000 0.210 201 L C 1.791 178.757 176.870 0.161 0.000 1.081 201 L CA 2.339 57.259 54.840 0.134 0.000 0.752 201 L CB -1.645 40.509 42.059 0.159 0.000 0.896 201 L HN 0.523 nan 8.230 nan 0.000 0.433 202 N N -1.160 117.638 118.700 0.163 0.000 2.188 202 N HA -0.201 4.540 4.740 0.001 0.000 0.184 202 N C 1.664 177.289 175.510 0.191 0.000 1.018 202 N CA 1.645 54.839 53.050 0.239 0.000 0.858 202 N CB -0.364 38.263 38.487 0.233 0.000 0.989 202 N HN 0.297 nan 8.380 nan 0.000 0.426 203 I N 1.150 121.764 120.570 0.073 0.000 2.439 203 I HA -0.126 4.044 4.170 0.001 0.000 0.251 203 I C 2.462 178.508 176.117 -0.118 0.000 1.139 203 I CA 1.013 62.280 61.300 -0.054 0.000 1.438 203 I CB -1.326 36.646 38.000 -0.047 0.000 1.085 203 I HN 0.499 nan 8.210 nan 0.000 0.427 204 E N 1.044 121.207 120.200 -0.062 0.000 2.110 204 E HA -0.205 4.146 4.350 0.001 0.000 0.193 204 E C 1.921 178.466 176.600 -0.092 0.000 0.988 204 E CA 1.930 58.245 56.400 -0.142 0.000 0.804 204 E CB 0.113 29.783 29.700 -0.051 0.000 0.745 204 E HN 0.361 nan 8.360 nan 0.000 0.458 205 T N 1.460 116.052 114.554 0.063 0.000 2.821 205 T HA -0.128 4.222 4.350 0.001 0.000 0.267 205 T C 1.744 176.474 174.700 0.050 0.000 1.046 205 T CA 1.030 63.225 62.100 0.158 0.000 1.139 205 T CB -0.259 68.735 68.868 0.210 0.000 0.871 205 T HN 0.159 nan 8.240 nan 0.000 0.454 206 L N 1.294 122.356 121.223 -0.267 0.000 2.012 206 L HA -0.006 4.335 4.340 0.001 0.000 0.210 206 L C 2.112 178.760 176.870 -0.369 0.000 1.073 206 L CA 1.647 56.076 54.840 -0.686 0.000 0.748 206 L CB -0.830 40.462 42.059 -1.279 0.000 0.891 206 L HN 0.240 nan 8.230 nan 0.000 0.431 207 L N -1.707 119.333 121.223 -0.305 0.000 2.012 207 L HA -0.232 4.109 4.340 0.001 0.000 0.210 207 L C 2.494 179.265 176.870 -0.165 0.000 1.073 207 L CA 1.313 55.992 54.840 -0.269 0.000 0.748 207 L CB -0.775 41.075 42.059 -0.349 0.000 0.891 207 L HN 0.209 nan 8.230 nan 0.000 0.431 208 F N -0.771 119.138 119.950 -0.069 0.000 2.234 208 F HA -0.212 4.316 4.527 0.002 0.000 0.299 208 F C 2.534 178.396 175.800 0.104 0.000 1.087 208 F CA 1.051 59.053 58.000 0.004 0.000 1.340 208 F CB -0.535 38.556 39.000 0.152 0.000 1.031 208 F HN 0.064 nan 8.300 nan 0.000 0.500 209 M N -0.369 119.394 119.600 0.272 0.000 2.099 209 M HA -0.159 4.322 4.480 0.001 0.000 0.262 209 M C 2.139 178.491 176.300 0.087 0.000 1.067 209 M CA 1.509 56.942 55.300 0.221 0.000 1.124 209 M CB -0.480 32.220 32.600 0.167 0.000 1.353 209 M HN 0.004 nan 8.290 nan 0.000 0.410 210 V N 1.238 121.149 119.914 -0.006 0.000 2.332 210 V HA -0.306 3.815 4.120 0.001 0.000 0.248 210 V C 2.513 178.624 176.094 0.028 0.000 1.055 210 V CA 1.594 63.880 62.300 -0.023 0.000 1.038 210 V CB -0.785 30.981 31.823 -0.095 0.000 0.651 210 V HN 0.488 nan 8.190 nan 0.000 0.450 211 L N -0.411 120.826 121.223 0.023 0.000 2.017 211 L HA -0.168 4.173 4.340 0.001 0.000 0.208 211 L C 2.418 179.414 176.870 0.210 0.000 1.073 211 L CA 1.608 56.479 54.840 0.052 0.000 0.745 211 L CB -0.756 41.163 42.059 -0.234 0.000 0.894 211 L HN 0.314 nan 8.230 nan 0.000 0.432 212 D N -0.230 120.336 120.400 0.278 0.000 2.097 212 D HA -0.152 4.489 4.640 0.001 0.000 0.195 212 D C 2.340 178.762 176.300 0.204 0.000 0.989 212 D CA 1.190 55.386 54.000 0.328 0.000 0.827 212 D CB -0.250 40.810 40.800 0.434 0.000 0.966 212 D HN 0.069 nan 8.370 nan 0.000 0.456 213 V N 0.911 120.898 119.914 0.123 0.000 2.407 213 V HA -0.211 3.910 4.120 0.001 0.000 0.248 213 V C 2.445 178.617 176.094 0.130 0.000 1.055 213 V CA 1.688 64.038 62.300 0.083 0.000 1.049 213 V CB -0.478 31.356 31.823 0.018 0.000 0.662 213 V HN 0.135 nan 8.190 nan 0.000 0.455 214 S N 0.465 116.245 115.700 0.134 0.000 2.383 214 S HA -0.102 4.368 4.470 0.001 0.000 0.227 214 S C 2.104 176.845 174.600 0.235 0.000 1.026 214 S CA 1.301 59.597 58.200 0.161 0.000 0.981 214 S CB -0.400 62.881 63.200 0.135 0.000 0.818 214 S HN 0.651 nan 8.310 nan 0.000 0.472 215 A N 0.977 123.946 122.820 0.248 0.000 2.119 215 A HA 0.068 4.389 4.320 0.001 0.000 0.216 215 A C 1.956 179.668 177.584 0.213 0.000 1.152 215 A CA 0.835 53.038 52.037 0.278 0.000 0.708 215 A CB -0.047 19.100 19.000 0.245 0.000 0.805 215 A HN 0.394 nan 8.150 nan 0.000 0.460 216 K N -1.252 119.284 120.400 0.226 0.000 2.267 216 K HA 0.162 4.482 4.320 0.001 0.000 0.213 216 K C 1.738 178.564 176.600 0.377 0.000 1.060 216 K CA 0.892 57.320 56.287 0.236 0.000 0.935 216 K CB -0.111 32.514 32.500 0.209 0.000 1.096 216 K HN 0.170 nan 8.250 nan 0.000 0.468 217 V N 1.178 121.283 119.914 0.320 0.000 2.346 217 V HA -0.076 4.045 4.120 0.001 0.000 0.244 217 V C 2.331 178.645 176.094 0.366 0.000 1.037 217 V CA 2.154 64.676 62.300 0.371 0.000 1.029 217 V CB -0.750 31.157 31.823 0.138 0.000 0.663 217 V HN 0.518 nan 8.190 nan 0.000 0.454 218 G N -0.483 108.471 108.800 0.256 0.000 2.418 218 G HA2 -0.311 3.650 3.960 0.001 0.000 0.217 218 G HA3 -0.311 3.650 3.960 0.001 0.000 0.217 218 G C 1.569 176.612 174.900 0.239 0.000 1.158 218 G CA 0.998 46.226 45.100 0.212 0.000 0.771 218 G HN 0.450 nan 8.290 nan 0.000 0.545 219 F N 2.444 122.469 119.950 0.125 0.000 2.095 219 F HA -0.012 4.516 4.527 0.001 0.000 0.298 219 F C 2.509 178.327 175.800 0.031 0.000 1.104 219 F CA 1.796 59.842 58.000 0.075 0.000 1.232 219 F CB -0.480 38.584 39.000 0.106 0.000 0.987 219 F HN 0.101 nan 8.300 nan 0.000 0.475 220 G N 0.152 109.180 108.800 0.381 0.000 2.448 220 G HA2 -0.120 3.841 3.960 0.001 0.000 0.218 220 G HA3 -0.120 3.841 3.960 0.001 0.000 0.218 220 G C 1.776 176.599 174.900 -0.129 0.000 1.135 220 G CA 0.692 45.782 45.100 -0.017 0.000 0.784 220 G HN 0.435 nan 8.290 nan 0.000 0.543 221 L N 0.063 121.425 121.223 0.231 0.000 2.017 221 L HA -0.042 4.299 4.340 0.001 0.000 0.208 221 L C 2.796 179.688 176.870 0.036 0.000 1.073 221 L CA 0.889 55.870 54.840 0.235 0.000 0.745 221 L CB -0.321 41.894 42.059 0.259 0.000 0.894 221 L HN 0.188 nan 8.230 nan 0.000 0.432 222 I N -0.701 119.847 120.570 -0.036 0.000 2.226 222 I HA -0.307 3.864 4.170 0.001 0.000 0.245 222 I C 2.430 178.415 176.117 -0.220 0.000 1.100 222 I CA 1.005 62.228 61.300 -0.128 0.000 1.374 222 I CB -0.227 37.662 38.000 -0.184 0.000 1.057 222 I HN 0.224 nan 8.210 nan 0.000 0.413 223 L N 0.587 121.614 121.223 -0.326 0.000 2.027 223 L HA -0.107 4.234 4.340 0.001 0.000 0.206 223 L C 2.088 178.739 176.870 -0.366 0.000 1.074 223 L CA 1.851 56.447 54.840 -0.408 0.000 0.745 223 L CB -0.395 41.384 42.059 -0.466 0.000 0.898 223 L HN 0.132 nan 8.230 nan 0.000 0.433 224 L N -0.608 120.403 121.223 -0.353 0.000 2.610 224 L HA 0.006 4.347 4.340 0.001 0.000 0.232 224 L C 1.980 178.775 176.870 -0.125 0.000 1.149 224 L CA 0.004 54.608 54.840 -0.393 0.000 0.872 224 L CB -0.449 41.290 42.059 -0.534 0.000 0.992 224 L HN 0.251 nan 8.230 nan 0.000 0.447 225 R N -0.839 119.622 120.500 -0.065 0.000 2.254 225 R HA 0.154 4.494 4.340 0.001 0.000 0.195 225 R C 0.992 177.297 176.300 0.008 0.000 0.957 225 R CA 0.065 56.179 56.100 0.025 0.000 1.024 225 R CB -0.078 30.244 30.300 0.037 0.000 0.952 225 R HN 0.038 nan 8.270 nan 0.000 0.484 226 S N 0.636 116.299 115.700 -0.062 0.000 2.580 226 S HA 0.127 4.598 4.470 0.001 0.000 0.274 226 S C 1.093 175.705 174.600 0.020 0.000 1.329 226 S CA -0.399 57.765 58.200 -0.061 0.000 1.036 226 S CB 1.258 64.363 63.200 -0.157 0.000 0.919 226 S HN -0.019 nan 8.310 nan 0.000 0.515 227 R N 3.054 123.588 120.500 0.056 0.000 2.307 227 R HA 0.254 4.595 4.340 0.001 0.000 0.199 227 R C 1.961 178.336 176.300 0.125 0.000 1.000 227 R CA 1.110 57.309 56.100 0.166 0.000 1.023 227 R CB -0.905 29.441 30.300 0.076 0.000 0.908 227 R HN 0.686 nan 8.270 nan 0.000 0.473 228 A N 0.823 123.625 122.820 -0.030 0.000 2.070 228 A HA -0.106 4.214 4.320 0.001 0.000 0.220 228 A C 1.849 179.325 177.584 -0.180 0.000 1.159 228 A CA 1.379 53.355 52.037 -0.101 0.000 0.656 228 A CB -0.796 18.100 19.000 -0.173 0.000 0.800 228 A HN 0.534 nan 8.150 nan 0.000 0.453 229 I N -5.003 115.400 120.570 -0.279 0.000 3.564 229 I HA 0.264 4.435 4.170 0.001 0.000 0.294 229 I C -0.203 175.822 176.117 -0.153 0.000 1.289 229 I CA -0.180 60.864 61.300 -0.428 0.000 1.325 229 I CB -0.143 37.472 38.000 -0.642 0.000 1.039 229 I HN 0.031 nan 8.210 nan 0.000 0.474 230 F N 2.079 122.064 119.950 0.058 0.000 2.425 230 F HA 0.682 5.210 4.527 0.001 0.000 0.331 230 F C 1.423 177.264 175.800 0.068 0.000 1.085 230 F CA -0.438 57.612 58.000 0.085 0.000 1.028 230 F CB 1.180 40.211 39.000 0.051 0.000 1.177 230 F HN -0.087 nan 8.300 nan 0.000 0.487 231 G N 0.000 108.946 108.800 0.243 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 45.188 45.100 0.147 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925