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 3cod_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTAPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA AGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR 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 0.000 174.682 174.700 -0.030 0.000 1.109 5 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 5 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 6 G N 3.846 112.606 108.800 -0.066 0.000 2.350 6 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.298 6 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.298 6 G C -0.187 174.801 174.900 0.146 0.000 1.037 6 G CA 0.395 45.463 45.100 -0.053 0.000 1.074 6 G HN 0.616 nan 8.290 nan 0.000 0.511 7 R N -0.110 120.508 120.500 0.196 0.000 2.643 7 R HA 0.230 4.570 4.340 -0.001 0.000 0.270 7 R C -1.129 175.364 176.300 0.321 0.000 1.061 7 R CA -1.171 55.063 56.100 0.223 0.000 1.107 7 R CB 0.559 30.984 30.300 0.209 0.000 0.999 7 R HN 0.078 nan 8.270 nan 0.000 0.460 8 P HA -0.225 nan 4.420 nan 0.000 0.218 8 P C 0.694 178.018 177.300 0.039 0.000 1.146 8 P CA 1.244 64.412 63.100 0.113 0.000 0.813 8 P CB 0.167 31.926 31.700 0.100 0.000 0.778 9 E N -0.529 119.764 120.200 0.154 0.000 2.489 9 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 9 E C 1.708 178.370 176.600 0.104 0.000 1.057 9 E CA 0.150 56.664 56.400 0.191 0.000 0.866 9 E CB -1.251 28.623 29.700 0.291 0.000 0.916 9 E HN 0.520 nan 8.360 nan 0.000 0.500 10 W N 1.119 122.440 121.300 0.035 0.000 2.342 10 W HA -0.178 4.481 4.660 -0.001 0.000 0.297 10 W C 1.451 177.935 176.519 -0.059 0.000 1.213 10 W CA 0.449 57.795 57.345 0.002 0.000 1.251 10 W CB -0.835 28.619 29.460 -0.009 0.000 1.136 10 W HN 0.024 nan 8.180 nan 0.000 0.526 11 I N 0.771 120.574 120.570 -1.279 0.000 2.361 11 I HA -0.175 3.995 4.170 -0.001 0.000 0.251 11 I C 2.045 177.750 176.117 -0.687 0.000 1.133 11 I CA 1.385 61.824 61.300 -1.434 0.000 1.413 11 I CB -0.730 36.222 38.000 -1.746 0.000 1.073 11 I HN 0.037 nan 8.210 nan 0.000 0.424 12 W N -1.313 119.857 121.300 -0.217 0.000 2.576 12 W HA -0.032 4.627 4.660 -0.001 0.000 0.270 12 W C 2.073 178.607 176.519 0.024 0.000 1.255 12 W CA -0.434 56.865 57.345 -0.077 0.000 1.314 12 W CB -0.187 29.253 29.460 -0.033 0.000 1.101 12 W HN 0.069 nan 8.180 nan 0.000 0.595 13 L N 0.501 121.875 121.223 0.252 0.000 2.109 13 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 13 L C 2.498 179.502 176.870 0.223 0.000 1.086 13 L CA 1.951 56.966 54.840 0.291 0.000 0.760 13 L CB -1.443 40.735 42.059 0.198 0.000 0.910 13 L HN -0.016 nan 8.230 nan 0.000 0.437 14 A N -1.218 121.706 122.820 0.173 0.000 1.929 14 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 14 A C 2.330 179.962 177.584 0.080 0.000 1.176 14 A CA 1.321 53.452 52.037 0.157 0.000 0.628 14 A CB -0.653 18.493 19.000 0.243 0.000 0.816 14 A HN 0.360 nan 8.150 nan 0.000 0.444 15 L N -0.734 120.521 121.223 0.054 0.000 2.093 15 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 15 L C 2.581 179.442 176.870 -0.015 0.000 1.085 15 L CA 1.256 56.126 54.840 0.050 0.000 0.755 15 L CB -0.540 41.603 42.059 0.140 0.000 0.904 15 L HN 0.480 nan 8.230 nan 0.000 0.435 16 G N -1.418 107.317 108.800 -0.108 0.000 2.408 16 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 16 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 16 G C 1.454 176.099 174.900 -0.426 0.000 1.150 16 G CA 1.105 45.897 45.100 -0.514 0.000 0.776 16 G HN 0.316 nan 8.290 nan 0.000 0.542 17 T N 1.690 116.149 114.554 -0.158 0.000 2.737 17 T HA 0.033 4.382 4.350 -0.001 0.000 0.265 17 T C 2.836 177.659 174.700 0.204 0.000 1.038 17 T CA 1.466 63.587 62.100 0.034 0.000 1.144 17 T CB -0.370 68.508 68.868 0.017 0.000 0.866 17 T HN 0.357 nan 8.240 nan 0.000 0.434 18 A N 1.396 124.285 122.820 0.115 0.000 1.877 18 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 18 A C 2.322 179.941 177.584 0.058 0.000 1.186 18 A CA 1.287 53.389 52.037 0.108 0.000 0.620 18 A CB -0.917 18.122 19.000 0.065 0.000 0.822 18 A HN 0.469 nan 8.150 nan 0.000 0.443 19 L N -1.099 120.132 121.223 0.014 0.000 2.093 19 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 19 L C 2.783 179.647 176.870 -0.010 0.000 1.085 19 L CA 0.953 55.785 54.840 -0.013 0.000 0.755 19 L CB -0.484 41.560 42.059 -0.025 0.000 0.904 19 L HN 0.345 nan 8.230 nan 0.000 0.435 20 M N -0.469 119.148 119.600 0.028 0.000 2.200 20 M HA -0.050 4.430 4.480 -0.001 0.000 0.265 20 M C 2.378 178.705 176.300 0.044 0.000 1.066 20 M CA 1.668 57.018 55.300 0.084 0.000 1.127 20 M CB -1.643 31.060 32.600 0.172 0.000 1.379 20 M HN 0.276 nan 8.290 nan 0.000 0.420 21 G N 0.476 109.303 108.800 0.045 0.000 2.414 21 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.215 21 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.215 21 G C 1.676 176.433 174.900 -0.238 0.000 1.188 21 G CA 0.407 45.291 45.100 -0.361 0.000 0.783 21 G HN 0.387 nan 8.290 nan 0.000 0.537 22 L N 0.877 122.022 121.223 -0.130 0.000 2.042 22 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 22 L C 3.159 179.931 176.870 -0.163 0.000 1.076 22 L CA 1.107 55.876 54.840 -0.119 0.000 0.749 22 L CB -0.714 41.294 42.059 -0.086 0.000 0.893 22 L HN 0.338 nan 8.230 nan 0.000 0.432 23 G N -0.954 107.717 108.800 -0.215 0.000 2.408 23 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 23 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 23 G C 1.572 176.110 174.900 -0.602 0.000 1.150 23 G CA 1.173 45.997 45.100 -0.460 0.000 0.776 23 G HN 0.285 nan 8.290 nan 0.000 0.542 24 T N 1.555 115.957 114.554 -0.253 0.000 2.674 24 T HA -0.045 4.304 4.350 -0.001 0.000 0.265 24 T C 2.437 177.104 174.700 -0.056 0.000 1.039 24 T CA 1.009 63.054 62.100 -0.092 0.000 1.150 24 T CB -0.286 68.526 68.868 -0.094 0.000 0.864 24 T HN 0.150 nan 8.240 nan 0.000 0.427 25 L N -0.249 120.918 121.223 -0.094 0.000 2.012 25 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 25 L C 2.467 179.361 176.870 0.040 0.000 1.073 25 L CA 1.725 56.544 54.840 -0.035 0.000 0.748 25 L CB -0.720 41.306 42.059 -0.054 0.000 0.891 25 L HN 0.257 nan 8.230 nan 0.000 0.431 26 Y N 0.381 120.612 120.300 -0.116 0.000 2.165 26 Y HA -0.284 4.265 4.550 -0.002 0.000 0.286 26 Y C 2.340 178.330 175.900 0.150 0.000 1.155 26 Y CA 1.294 59.368 58.100 -0.043 0.000 1.164 26 Y CB -0.358 38.023 38.460 -0.131 0.000 0.978 26 Y HN -0.020 nan 8.280 nan 0.000 0.513 27 F N -0.578 119.372 119.950 0.001 0.000 2.146 27 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 27 F C 2.533 178.323 175.800 -0.017 0.000 1.096 27 F CA 0.780 58.780 58.000 0.000 0.000 1.275 27 F CB -1.367 37.712 39.000 0.132 0.000 1.008 27 F HN 0.122 nan 8.300 nan 0.000 0.480 28 L N -0.286 121.044 121.223 0.179 0.000 1.989 28 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 28 L C 2.356 179.208 176.870 -0.030 0.000 1.071 28 L CA 1.439 56.319 54.840 0.066 0.000 0.749 28 L CB -0.471 41.613 42.059 0.041 0.000 0.890 28 L HN -0.048 nan 8.230 nan 0.000 0.431 29 V N 0.133 120.026 119.914 -0.035 0.000 2.332 29 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 29 V C 2.537 178.543 176.094 -0.147 0.000 1.055 29 V CA 2.204 64.466 62.300 -0.064 0.000 1.038 29 V CB -0.644 31.172 31.823 -0.012 0.000 0.651 29 V HN 0.468 nan 8.190 nan 0.000 0.450 30 K N 0.014 120.278 120.400 -0.227 0.000 2.155 30 K HA -0.081 4.239 4.320 -0.001 0.000 0.203 30 K C 2.136 178.329 176.600 -0.678 0.000 1.052 30 K CA 1.272 57.352 56.287 -0.345 0.000 0.948 30 K CB -0.389 31.911 32.500 -0.333 0.000 0.728 30 K HN 0.507 nan 8.250 nan 0.000 0.448 31 G N 0.637 109.017 108.800 -0.701 0.000 2.403 31 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 31 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 31 G C 1.256 175.884 174.900 -0.455 0.000 1.154 31 G CA 0.321 44.861 45.100 -0.934 0.000 0.784 31 G HN 0.209 nan 8.290 nan 0.000 0.538 32 M N 1.363 120.813 119.600 -0.251 0.000 2.628 32 M HA 0.181 4.660 4.480 -0.001 0.000 0.232 32 M C 2.233 178.452 176.300 -0.135 0.000 1.128 32 M CA 0.413 55.625 55.300 -0.146 0.000 1.040 32 M CB 0.610 33.160 32.600 -0.085 0.000 1.608 32 M HN 0.274 nan 8.290 nan 0.000 0.507 33 G N -0.254 108.435 108.800 -0.186 0.000 2.709 33 G HA2 0.153 4.113 3.960 -0.001 0.000 0.208 33 G HA3 0.153 4.113 3.960 -0.001 0.000 0.208 33 G C 0.496 175.334 174.900 -0.104 0.000 1.129 33 G CA -0.131 44.896 45.100 -0.121 0.000 0.793 33 G HN 0.188 nan 8.290 nan 0.000 0.524 34 V N 1.977 121.788 119.914 -0.172 0.000 2.715 34 V HA 0.249 4.368 4.120 -0.001 0.000 0.299 34 V C 1.538 177.602 176.094 -0.050 0.000 1.054 34 V CA 0.820 63.063 62.300 -0.096 0.000 1.077 34 V CB 1.610 33.335 31.823 -0.162 0.000 0.972 34 V HN 0.410 nan 8.190 nan 0.000 0.484 35 S N 1.214 116.921 115.700 0.011 0.000 2.497 35 S HA 0.050 4.520 4.470 -0.001 0.000 0.221 35 S C 0.564 175.181 174.600 0.028 0.000 1.037 35 S CA -0.068 58.142 58.200 0.017 0.000 0.920 35 S CB -0.147 63.073 63.200 0.034 0.000 0.800 35 S HN 0.798 nan 8.310 nan 0.000 0.505 36 D N 3.705 124.134 120.400 0.049 0.000 2.487 36 D HA 0.206 4.845 4.640 -0.001 0.000 0.243 36 D C -1.591 174.710 176.300 0.002 0.000 1.154 36 D CA -1.415 52.614 54.000 0.049 0.000 0.876 36 D CB 1.061 41.898 40.800 0.062 0.000 1.161 36 D HN 0.014 nan 8.370 nan 0.000 0.478 37 P HA -0.135 nan 4.420 nan 0.000 0.214 37 P C 0.855 178.145 177.300 -0.017 0.000 1.163 37 P CA 0.889 63.988 63.100 -0.003 0.000 0.883 37 P CB 0.195 31.896 31.700 0.003 0.000 0.788 38 D N -0.871 119.526 120.400 -0.004 0.000 2.104 38 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 38 D C 1.943 178.270 176.300 0.046 0.000 0.994 38 D CA 1.644 55.645 54.000 0.000 0.000 0.830 38 D CB -0.310 40.539 40.800 0.081 0.000 0.959 38 D HN 0.012 nan 8.370 nan 0.000 0.452 39 A N 1.518 124.318 122.820 -0.033 0.000 1.908 39 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 39 A C 2.111 179.793 177.584 0.163 0.000 1.181 39 A CA 1.333 53.329 52.037 -0.068 0.000 0.627 39 A CB -0.299 18.421 19.000 -0.468 0.000 0.818 39 A HN 0.033 nan 8.150 nan 0.000 0.445 40 K N -0.103 120.347 120.400 0.082 0.000 2.063 40 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 40 K C 2.013 178.657 176.600 0.073 0.000 1.048 40 K CA 1.740 58.081 56.287 0.090 0.000 0.928 40 K CB -0.356 32.151 32.500 0.012 0.000 0.713 40 K HN 0.594 nan 8.250 nan 0.000 0.442 41 K N -0.260 120.125 120.400 -0.025 0.000 1.991 41 K HA -0.147 4.173 4.320 -0.001 0.000 0.212 41 K C 2.179 178.692 176.600 -0.145 0.000 1.049 41 K CA 1.668 57.868 56.287 -0.145 0.000 0.932 41 K CB -0.211 32.091 32.500 -0.331 0.000 0.717 41 K HN -0.056 nan 8.250 nan 0.000 0.441 42 F N -0.296 119.624 119.950 -0.050 0.000 2.134 42 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 42 F C 2.145 177.867 175.800 -0.130 0.000 1.097 42 F CA 1.252 59.187 58.000 -0.108 0.000 1.264 42 F CB -0.658 38.217 39.000 -0.208 0.000 1.001 42 F HN 0.109 nan 8.300 nan 0.000 0.479 43 Y N -0.212 120.134 120.300 0.076 0.000 2.181 43 Y HA -0.191 4.358 4.550 -0.002 0.000 0.288 43 Y C 2.493 178.398 175.900 0.008 0.000 1.146 43 Y CA 1.120 59.215 58.100 -0.007 0.000 1.164 43 Y CB -1.074 37.363 38.460 -0.038 0.000 0.982 43 Y HN 0.016 nan 8.280 nan 0.000 0.515 44 A N -0.039 122.880 122.820 0.165 0.000 1.902 44 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 44 A C 2.253 179.890 177.584 0.088 0.000 1.181 44 A CA 1.838 53.935 52.037 0.100 0.000 0.623 44 A CB -0.984 18.046 19.000 0.050 0.000 0.818 44 A HN 0.466 nan 8.150 nan 0.000 0.443 45 I N -0.640 119.971 120.570 0.069 0.000 2.233 45 I HA -0.179 3.990 4.170 -0.001 0.000 0.243 45 I C 2.392 178.570 176.117 0.101 0.000 1.093 45 I CA 1.721 63.066 61.300 0.074 0.000 1.380 45 I CB -0.728 37.309 38.000 0.060 0.000 1.067 45 I HN 0.224 nan 8.210 nan 0.000 0.413 46 T N -0.223 114.384 114.554 0.087 0.000 2.962 46 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 46 T C 1.802 176.581 174.700 0.131 0.000 1.088 46 T CA 1.550 63.682 62.100 0.053 0.000 1.127 46 T CB -0.235 68.551 68.868 -0.135 0.000 0.883 46 T HN 0.349 nan 8.240 nan 0.000 0.493 47 T N 1.880 116.545 114.554 0.186 0.000 2.978 47 T HA 0.128 4.477 4.350 -0.001 0.000 0.262 47 T C 1.776 176.620 174.700 0.240 0.000 1.063 47 T CA 0.227 62.519 62.100 0.319 0.000 1.140 47 T CB -0.208 68.822 68.868 0.270 0.000 0.886 47 T HN 0.139 nan 8.240 nan 0.000 0.470 48 L N 1.652 122.977 121.223 0.170 0.000 2.141 48 L HA 0.054 4.393 4.340 -0.001 0.000 0.209 48 L C 2.259 179.224 176.870 0.158 0.000 1.094 48 L CA 1.270 56.191 54.840 0.136 0.000 0.763 48 L CB -0.738 41.380 42.059 0.099 0.000 0.908 48 L HN 0.032 nan 8.230 nan 0.000 0.437 49 V N 1.645 121.665 119.914 0.178 0.000 2.233 49 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 49 V C -0.196 176.029 176.094 0.218 0.000 1.050 49 V CA 2.509 64.921 62.300 0.186 0.000 1.010 49 V CB -2.074 29.849 31.823 0.167 0.000 0.637 49 V HN 0.434 nan 8.190 nan 0.000 0.444 50 P HA -0.054 nan 4.420 nan 0.000 0.229 50 P C 1.432 178.869 177.300 0.227 0.000 1.160 50 P CA 1.770 65.015 63.100 0.242 0.000 0.777 50 P CB 0.089 31.936 31.700 0.245 0.000 0.814 51 A N 0.449 123.388 122.820 0.199 0.000 1.898 51 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 51 A C 2.296 180.018 177.584 0.230 0.000 1.181 51 A CA 1.146 53.292 52.037 0.181 0.000 0.620 51 A CB -1.419 17.656 19.000 0.125 0.000 0.819 51 A HN 0.122 nan 8.150 nan 0.000 0.442 52 I N -0.352 120.330 120.570 0.187 0.000 2.353 52 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 52 I C 2.906 179.131 176.117 0.180 0.000 1.119 52 I CA 0.906 62.300 61.300 0.157 0.000 1.417 52 I CB -0.279 37.810 38.000 0.148 0.000 1.078 52 I HN 0.337 nan 8.210 nan 0.000 0.421 53 A N 0.782 123.742 122.820 0.233 0.000 1.930 53 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 53 A C 2.225 180.008 177.584 0.332 0.000 1.175 53 A CA 1.297 53.506 52.037 0.285 0.000 0.627 53 A CB -0.907 18.292 19.000 0.332 0.000 0.815 53 A HN 0.458 nan 8.150 nan 0.000 0.443 54 F N 2.131 122.172 119.950 0.152 0.000 2.095 54 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 54 F C 2.727 178.589 175.800 0.104 0.000 1.104 54 F CA 2.607 60.676 58.000 0.115 0.000 1.232 54 F CB -0.811 38.229 39.000 0.066 0.000 0.987 54 F HN 0.338 nan 8.300 nan 0.000 0.475 55 T N -1.341 113.226 114.554 0.021 0.000 2.746 55 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 55 T C 1.934 176.536 174.700 -0.164 0.000 1.039 55 T CA 1.631 63.660 62.100 -0.117 0.000 1.142 55 T CB -0.463 68.421 68.868 0.027 0.000 0.866 55 T HN 0.235 nan 8.240 nan 0.000 0.444 56 M N -0.098 119.443 119.600 -0.099 0.000 2.156 56 M HA 0.131 4.610 4.480 -0.001 0.000 0.264 56 M C 2.219 178.378 176.300 -0.234 0.000 1.067 56 M CA 1.231 56.420 55.300 -0.184 0.000 1.131 56 M CB -1.336 31.138 32.600 -0.209 0.000 1.368 56 M HN 0.290 nan 8.290 nan 0.000 0.416 57 Y N 0.479 120.655 120.300 -0.206 0.000 2.224 57 Y HA -0.141 4.408 4.550 -0.001 0.000 0.289 57 Y C 2.450 178.220 175.900 -0.216 0.000 1.146 57 Y CA 1.299 59.284 58.100 -0.191 0.000 1.182 57 Y CB -0.347 38.044 38.460 -0.116 0.000 0.983 57 Y HN 0.118 nan 8.280 nan 0.000 0.524 58 L N -1.317 119.799 121.223 -0.178 0.000 2.056 58 L HA -0.249 4.090 4.340 -0.001 0.000 0.207 58 L C 2.348 179.135 176.870 -0.139 0.000 1.078 58 L CA 1.440 56.133 54.840 -0.245 0.000 0.749 58 L CB -0.392 41.359 42.059 -0.513 0.000 0.901 58 L HN 0.146 nan 8.230 nan 0.000 0.433 59 S N -0.215 115.390 115.700 -0.158 0.000 2.356 59 S HA -0.223 4.246 4.470 -0.001 0.000 0.223 59 S C 1.876 176.475 174.600 -0.001 0.000 1.032 59 S CA 1.693 59.832 58.200 -0.100 0.000 1.005 59 S CB -0.231 62.869 63.200 -0.167 0.000 0.867 59 S HN 0.373 nan 8.310 nan 0.000 0.449 60 M N 0.425 119.965 119.600 -0.099 0.000 2.159 60 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 60 M C 2.212 178.522 176.300 0.017 0.000 1.063 60 M CA 1.055 56.307 55.300 -0.080 0.000 1.110 60 M CB -0.488 31.899 32.600 -0.356 0.000 1.374 60 M HN 0.264 nan 8.290 nan 0.000 0.411 61 L N 0.675 121.907 121.223 0.015 0.000 2.083 61 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 61 L C 1.821 178.735 176.870 0.073 0.000 1.083 61 L CA 1.764 56.651 54.840 0.078 0.000 0.752 61 L CB -0.389 41.716 42.059 0.077 0.000 0.899 61 L HN 0.259 nan 8.230 nan 0.000 0.433 62 L N -0.556 120.715 121.223 0.080 0.000 2.599 62 L HA 0.212 4.551 4.340 -0.001 0.000 0.230 62 L C 1.372 178.340 176.870 0.162 0.000 1.141 62 L CA 0.594 55.507 54.840 0.122 0.000 0.877 62 L CB -0.633 41.513 42.059 0.146 0.000 1.009 62 L HN 0.594 nan 8.230 nan 0.000 0.447 63 G N -1.601 107.267 108.800 0.113 0.000 2.144 63 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 63 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 63 G C -0.161 174.641 174.900 -0.163 0.000 0.988 63 G CA -0.498 44.585 45.100 -0.029 0.000 0.659 63 G HN 0.216 nan 8.290 nan 0.000 0.522 64 Y N -0.684 119.609 120.300 -0.012 0.000 2.631 64 Y HA 0.546 5.095 4.550 -0.001 0.000 0.328 64 Y C 1.566 177.366 175.900 -0.166 0.000 1.118 64 Y CA -0.051 58.021 58.100 -0.047 0.000 1.206 64 Y CB 1.461 39.884 38.460 -0.063 0.000 1.337 64 Y HN 0.988 nan 8.280 nan 0.000 0.515 65 G N 0.523 109.203 108.800 -0.202 0.000 2.153 65 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.252 65 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.252 65 G C -0.888 173.685 174.900 -0.544 0.000 0.994 65 G CA 0.242 44.736 45.100 -1.010 0.000 0.698 65 G HN 0.502 nan 8.290 nan 0.000 0.521 66 L N 0.482 121.666 121.223 -0.064 0.000 2.362 66 L HA 0.920 5.259 4.340 -0.001 0.000 0.275 66 L C -0.177 176.765 176.870 0.121 0.000 0.998 66 L CA -0.059 54.735 54.840 -0.078 0.000 0.820 66 L CB 2.467 44.362 42.059 -0.273 0.000 1.270 66 L HN 0.240 nan 8.230 nan 0.000 0.415 67 T N 5.415 120.039 114.554 0.117 0.000 2.933 67 T HA 0.550 4.899 4.350 -0.001 0.000 0.305 67 T C -0.956 173.738 174.700 -0.011 0.000 1.092 67 T CA -0.704 61.448 62.100 0.087 0.000 1.008 67 T CB 0.844 69.788 68.868 0.126 0.000 1.102 67 T HN 0.511 nan 8.240 nan 0.000 0.469 68 M N 4.519 124.094 119.600 -0.042 0.000 2.077 68 M HA 0.362 4.842 4.480 -0.001 0.000 0.348 68 M C -0.576 175.687 176.300 -0.061 0.000 1.252 68 M CA -0.511 54.744 55.300 -0.075 0.000 1.096 68 M CB 0.400 32.948 32.600 -0.087 0.000 1.568 68 M HN 0.279 nan 8.290 nan 0.000 0.456 69 V N 7.341 127.222 119.914 -0.055 0.000 2.370 69 V HA 0.402 4.521 4.120 -0.001 0.000 0.279 69 V C -1.969 174.072 176.094 -0.089 0.000 1.029 69 V CA -1.456 60.847 62.300 0.005 0.000 0.870 69 V CB 1.616 33.528 31.823 0.149 0.000 0.984 69 V HN 0.594 nan 8.190 nan 0.000 0.451 70 P HA 0.512 nan 4.420 nan 0.000 0.287 70 P C -1.107 176.198 177.300 0.009 0.000 1.281 70 P CA -0.023 63.005 63.100 -0.120 0.000 0.781 70 P CB 0.736 32.400 31.700 -0.059 0.000 0.903 71 F N -1.366 118.484 119.950 -0.167 0.000 2.767 71 F HA 0.488 5.014 4.527 -0.001 0.000 0.317 71 F C 0.335 175.952 175.800 -0.305 0.000 1.119 71 F CA -0.232 57.624 58.000 -0.239 0.000 0.971 71 F CB -0.068 38.714 39.000 -0.364 0.000 1.251 71 F HN 0.566 nan 8.300 nan 0.000 0.450 72 G N 0.479 109.332 108.800 0.089 0.000 2.155 72 G HA2 0.258 4.217 3.960 -0.001 0.000 0.257 72 G HA3 0.258 4.217 3.960 -0.001 0.000 0.257 72 G C 1.571 176.494 174.900 0.039 0.000 0.983 72 G CA 1.171 46.373 45.100 0.169 0.000 0.676 72 G HN 3.008 nan 8.290 nan 0.000 0.528 73 G N -1.765 107.024 108.800 -0.017 0.000 2.162 73 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.260 73 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.260 73 G C 0.057 174.895 174.900 -0.103 0.000 0.976 73 G CA 1.203 46.280 45.100 -0.037 0.000 0.655 73 G HN 1.033 nan 8.290 nan 0.000 0.533 74 E N -0.908 119.165 120.200 -0.212 0.000 2.339 74 E HA 0.595 4.945 4.350 -0.001 0.000 0.262 74 E C -0.416 175.984 176.600 -0.333 0.000 0.934 74 E CA -1.005 55.242 56.400 -0.254 0.000 0.802 74 E CB 1.071 30.600 29.700 -0.284 0.000 1.275 74 E HN 0.099 nan 8.360 nan 0.000 0.427 75 Q N 1.224 120.866 119.800 -0.264 0.000 2.563 75 Q HA 0.260 4.600 4.340 -0.001 0.000 0.232 75 Q C -1.414 174.417 176.000 -0.282 0.000 1.106 75 Q CA -0.266 55.392 55.803 -0.241 0.000 0.913 75 Q CB -0.164 28.483 28.738 -0.150 0.000 1.175 75 Q HN 0.281 nan 8.270 nan 0.000 0.540 76 N N 3.984 122.424 118.700 -0.433 0.000 2.488 76 N HA 0.242 4.981 4.740 -0.001 0.000 0.274 76 N C -2.490 172.899 175.510 -0.202 0.000 1.111 76 N CA -1.284 51.533 53.050 -0.389 0.000 0.974 76 N CB 0.719 38.781 38.487 -0.708 0.000 1.089 76 N HN 0.305 nan 8.380 nan 0.000 0.465 77 P HA 0.149 nan 4.420 nan 0.000 0.280 77 P C -0.881 176.335 177.300 -0.139 0.000 1.300 77 P CA 0.051 63.050 63.100 -0.169 0.000 0.785 77 P CB 0.503 32.094 31.700 -0.181 0.000 0.874 78 I N 5.138 125.650 120.570 -0.096 0.000 2.382 78 I HA 0.197 4.367 4.170 -0.001 0.000 0.285 78 I C 0.075 176.219 176.117 0.046 0.000 1.007 78 I CA -1.180 60.138 61.300 0.030 0.000 1.142 78 I CB 0.666 38.744 38.000 0.131 0.000 1.289 78 I HN 0.274 nan 8.210 nan 0.000 0.453 79 Y N 6.359 126.718 120.300 0.098 0.000 2.616 79 Y HA 0.040 4.590 4.550 -0.001 0.000 0.350 79 Y C 1.279 177.195 175.900 0.027 0.000 1.119 79 Y CA -0.253 57.832 58.100 -0.025 0.000 1.467 79 Y CB 0.298 38.682 38.460 -0.127 0.000 1.287 79 Y HN 0.626 nan 8.280 nan 0.000 0.504 80 W N 0.929 122.335 121.300 0.177 0.000 2.678 80 W HA 0.091 4.750 4.660 -0.001 0.000 0.256 80 W C 1.095 177.684 176.519 0.117 0.000 1.280 80 W CA 0.800 58.278 57.345 0.222 0.000 1.345 80 W CB -0.883 28.637 29.460 0.101 0.000 1.118 80 W HN 0.537 nan 8.180 nan 0.000 0.629 81 A N 2.106 124.538 122.820 -0.647 0.000 2.076 81 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 81 A C 2.190 179.452 177.584 -0.537 0.000 1.160 81 A CA 1.555 53.164 52.037 -0.713 0.000 0.653 81 A CB -0.735 17.838 19.000 -0.711 0.000 0.801 81 A HN 0.346 nan 8.150 nan 0.000 0.455 82 R N -1.666 118.422 120.500 -0.687 0.000 2.081 82 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 82 R C 1.844 177.286 176.300 -1.430 0.000 1.131 82 R CA 1.904 57.219 56.100 -1.308 0.000 0.960 82 R CB -0.523 28.715 30.300 -1.771 0.000 0.856 82 R HN 0.707 nan 8.270 nan 0.000 0.436 83 Y N 0.157 120.088 120.300 -0.616 0.000 2.352 83 Y HA -0.059 4.490 4.550 -0.001 0.000 0.292 83 Y C 2.429 178.243 175.900 -0.144 0.000 1.136 83 Y CA 0.785 58.737 58.100 -0.247 0.000 1.227 83 Y CB -0.300 38.148 38.460 -0.020 0.000 0.991 83 Y HN 0.121 nan 8.280 nan 0.000 0.545 84 A N -0.307 122.523 122.820 0.017 0.000 2.014 84 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 84 A C 2.004 179.651 177.584 0.104 0.000 1.163 84 A CA 1.705 53.808 52.037 0.111 0.000 0.652 84 A CB -0.491 18.588 19.000 0.132 0.000 0.808 84 A HN 0.420 nan 8.150 nan 0.000 0.449 85 D N -0.922 119.408 120.400 -0.117 0.000 2.107 85 D HA -0.147 4.492 4.640 -0.001 0.000 0.204 85 D C 1.709 178.068 176.300 0.098 0.000 0.978 85 D CA 1.117 55.084 54.000 -0.053 0.000 0.852 85 D CB -0.309 40.303 40.800 -0.313 0.000 1.008 85 D HN 0.518 nan 8.370 nan 0.000 0.458 86 W N 0.980 122.214 121.300 -0.110 0.000 2.392 86 W HA -0.072 4.587 4.660 -0.001 0.000 0.279 86 W C 2.237 178.654 176.519 -0.170 0.000 1.225 86 W CA -0.070 57.166 57.345 -0.181 0.000 1.233 86 W CB -1.408 27.871 29.460 -0.300 0.000 1.122 86 W HN 0.122 nan 8.180 nan 0.000 0.561 87 L N -0.536 120.674 121.223 -0.023 0.000 2.127 87 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 87 L C 1.787 178.402 176.870 -0.424 0.000 1.089 87 L CA 2.000 56.650 54.840 -0.317 0.000 0.757 87 L CB -0.744 40.932 42.059 -0.637 0.000 0.899 87 L HN -0.182 nan 8.230 nan 0.000 0.434 88 F N -2.167 117.843 119.950 0.099 0.000 2.602 88 F HA 0.109 4.636 4.527 -0.001 0.000 0.284 88 F C 2.430 178.283 175.800 0.087 0.000 1.111 88 F CA 0.798 58.849 58.000 0.085 0.000 1.405 88 F CB -1.198 37.847 39.000 0.075 0.000 1.121 88 F HN 0.052 nan 8.300 nan 0.000 0.603 89 T N -1.545 113.167 114.554 0.263 0.000 2.857 89 T HA 0.023 4.372 4.350 -0.001 0.000 0.266 89 T C 2.201 176.966 174.700 0.108 0.000 1.048 89 T CA 0.947 63.157 62.100 0.184 0.000 1.139 89 T CB -0.731 68.257 68.868 0.199 0.000 0.874 89 T HN 0.125 nan 8.240 nan 0.000 0.455 90 A N 3.514 126.367 122.820 0.055 0.000 1.865 90 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 90 A C 0.815 178.512 177.584 0.188 0.000 1.191 90 A CA 1.515 53.564 52.037 0.020 0.000 0.623 90 A CB -1.583 17.329 19.000 -0.147 0.000 0.826 90 A HN 0.565 nan 8.150 nan 0.000 0.444 91 P HA -0.109 nan 4.420 nan 0.000 0.218 91 P C 1.571 178.952 177.300 0.136 0.000 1.149 91 P CA 0.908 64.096 63.100 0.145 0.000 0.817 91 P CB -0.163 31.609 31.700 0.120 0.000 0.785 92 L N -1.008 120.294 121.223 0.131 0.000 2.093 92 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 92 L C 2.821 179.740 176.870 0.081 0.000 1.085 92 L CA 1.102 56.009 54.840 0.112 0.000 0.755 92 L CB -0.791 41.339 42.059 0.119 0.000 0.904 92 L HN -0.096 nan 8.230 nan 0.000 0.435 93 L N -1.113 120.135 121.223 0.042 0.000 2.141 93 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 93 L C 2.420 179.293 176.870 0.004 0.000 1.094 93 L CA 0.536 55.309 54.840 -0.112 0.000 0.763 93 L CB -0.291 41.665 42.059 -0.173 0.000 0.908 93 L HN 0.225 nan 8.230 nan 0.000 0.437 94 L N -0.712 120.561 121.223 0.082 0.000 2.093 94 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 94 L C 2.295 179.268 176.870 0.172 0.000 1.085 94 L CA 1.444 56.331 54.840 0.078 0.000 0.755 94 L CB -0.830 41.275 42.059 0.076 0.000 0.904 94 L HN 0.168 nan 8.230 nan 0.000 0.435 95 L N -0.685 120.631 121.223 0.156 0.000 2.046 95 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 95 L C 2.139 179.130 176.870 0.201 0.000 1.077 95 L CA 1.724 56.658 54.840 0.156 0.000 0.747 95 L CB -0.840 41.281 42.059 0.103 0.000 0.896 95 L HN 0.261 nan 8.230 nan 0.000 0.432 96 D N -0.455 120.092 120.400 0.244 0.000 2.104 96 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 96 D C 2.289 178.870 176.300 0.469 0.000 0.994 96 D CA 1.757 56.000 54.000 0.404 0.000 0.830 96 D CB -0.126 40.953 40.800 0.465 0.000 0.959 96 D HN 0.376 nan 8.370 nan 0.000 0.452 97 L N 0.513 122.006 121.223 0.450 0.000 2.093 97 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 97 L C 2.586 179.724 176.870 0.447 0.000 1.085 97 L CA 0.983 56.133 54.840 0.517 0.000 0.755 97 L CB -0.371 42.025 42.059 0.563 0.000 0.904 97 L HN -0.036 nan 8.230 nan 0.000 0.435 98 A N 0.363 123.455 122.820 0.454 0.000 1.877 98 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 98 A C 2.230 179.798 177.584 -0.027 0.000 1.186 98 A CA 1.364 53.500 52.037 0.165 0.000 0.620 98 A CB -0.709 18.435 19.000 0.240 0.000 0.822 98 A HN 0.354 nan 8.150 nan 0.000 0.443 99 L N -1.124 120.156 121.223 0.096 0.000 2.131 99 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 99 L C 2.500 179.493 176.870 0.205 0.000 1.092 99 L CA 0.696 55.576 54.840 0.067 0.000 0.759 99 L CB -0.519 41.487 42.059 -0.088 0.000 0.903 99 L HN 0.363 nan 8.230 nan 0.000 0.435 100 L N 0.064 121.451 121.223 0.274 0.000 2.046 100 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 100 L C 2.112 178.935 176.870 -0.079 0.000 1.077 100 L CA 1.702 56.624 54.840 0.136 0.000 0.747 100 L CB -0.199 41.910 42.059 0.085 0.000 0.896 100 L HN 0.222 nan 8.230 nan 0.000 0.432 101 V N -3.997 115.758 119.914 -0.264 0.000 3.542 101 V HA 0.280 4.399 4.120 -0.001 0.000 0.296 101 V C 0.657 176.549 176.094 -0.336 0.000 1.364 101 V CA 0.433 62.487 62.300 -0.411 0.000 1.118 101 V CB -0.713 30.654 31.823 -0.760 0.000 0.972 101 V HN 0.554 nan 8.190 nan 0.000 0.430 102 D N 0.532 120.795 120.400 -0.228 0.000 2.723 102 D HA -0.161 4.478 4.640 -0.001 0.000 0.236 102 D C 0.498 176.652 176.300 -0.244 0.000 1.138 102 D CA 0.815 54.708 54.000 -0.179 0.000 0.676 102 D CB -1.077 39.646 40.800 -0.129 0.000 1.069 102 D HN 1.183 nan 8.370 nan 0.000 0.430 103 A N 0.554 123.155 122.820 -0.366 0.000 2.475 103 A HA 0.310 4.629 4.320 -0.001 0.000 0.239 103 A C 0.603 178.079 177.584 -0.180 0.000 1.087 103 A CA 0.458 52.254 52.037 -0.402 0.000 0.779 103 A CB 0.377 19.014 19.000 -0.605 0.000 1.036 103 A HN 0.393 nan 8.150 nan 0.000 0.506 104 D N -0.006 120.324 120.400 -0.116 0.000 2.312 104 D HA 0.118 4.758 4.640 -0.001 0.000 0.248 104 D C 0.966 177.261 176.300 -0.007 0.000 1.086 104 D CA -0.200 53.771 54.000 -0.048 0.000 0.948 104 D CB 1.058 41.842 40.800 -0.026 0.000 1.162 104 D HN 0.707 nan 8.370 nan 0.000 0.446 105 Q N 1.219 121.019 119.800 0.001 0.000 2.135 105 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 105 Q C 1.894 177.920 176.000 0.043 0.000 0.981 105 Q CA 1.821 57.636 55.803 0.020 0.000 0.856 105 Q CB -0.266 28.480 28.738 0.013 0.000 0.902 105 Q HN 0.723 nan 8.270 nan 0.000 0.425 106 G N -0.634 108.191 108.800 0.042 0.000 2.418 106 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 106 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 106 G C 1.336 176.291 174.900 0.092 0.000 1.158 106 G CA 1.287 46.422 45.100 0.059 0.000 0.771 106 G HN 0.357 nan 8.290 nan 0.000 0.545 107 T N 1.432 116.046 114.554 0.101 0.000 2.708 107 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 107 T C 2.393 177.207 174.700 0.189 0.000 1.037 107 T CA 1.080 63.278 62.100 0.163 0.000 1.146 107 T CB -0.178 68.794 68.868 0.175 0.000 0.865 107 T HN 0.254 nan 8.240 nan 0.000 0.435 108 I N 0.773 121.437 120.570 0.155 0.000 2.163 108 I HA -0.144 4.025 4.170 -0.001 0.000 0.243 108 I C 2.462 178.657 176.117 0.129 0.000 1.085 108 I CA 1.099 62.493 61.300 0.156 0.000 1.347 108 I CB -0.432 37.634 38.000 0.109 0.000 1.044 108 I HN 0.199 nan 8.210 nan 0.000 0.408 109 L N 0.784 122.069 121.223 0.104 0.000 2.012 109 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 109 L C 2.803 179.738 176.870 0.108 0.000 1.073 109 L CA 1.907 56.801 54.840 0.090 0.000 0.748 109 L CB -0.392 41.709 42.059 0.070 0.000 0.891 109 L HN 0.272 nan 8.230 nan 0.000 0.431 110 A N -0.315 122.585 122.820 0.134 0.000 1.933 110 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 110 A C 2.176 179.903 177.584 0.237 0.000 1.175 110 A CA 1.518 53.660 52.037 0.175 0.000 0.628 110 A CB -0.643 18.493 19.000 0.227 0.000 0.814 110 A HN 0.493 nan 8.150 nan 0.000 0.444 111 L N -0.663 120.686 121.223 0.210 0.000 2.072 111 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 111 L C 2.508 179.468 176.870 0.150 0.000 1.079 111 L CA 0.987 55.931 54.840 0.173 0.000 0.752 111 L CB -0.339 41.776 42.059 0.095 0.000 0.906 111 L HN 0.259 nan 8.230 nan 0.000 0.436 112 V N -0.184 119.808 119.914 0.131 0.000 2.515 112 V HA -0.174 3.945 4.120 -0.001 0.000 0.250 112 V C 2.535 178.687 176.094 0.096 0.000 1.058 112 V CA 1.808 64.174 62.300 0.111 0.000 1.064 112 V CB -1.085 30.798 31.823 0.100 0.000 0.675 112 V HN 0.570 nan 8.190 nan 0.000 0.461 113 G N -0.279 108.579 108.800 0.096 0.000 2.402 113 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 113 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 113 G C 1.757 176.698 174.900 0.068 0.000 1.162 113 G CA 0.901 46.042 45.100 0.068 0.000 0.777 113 G HN 0.585 nan 8.290 nan 0.000 0.539 114 A N 1.066 123.952 122.820 0.111 0.000 1.972 114 A HA 0.316 4.635 4.320 -0.001 0.000 0.219 114 A C 2.751 180.405 177.584 0.117 0.000 1.169 114 A CA 2.088 54.199 52.037 0.124 0.000 0.635 114 A CB -0.604 18.579 19.000 0.305 0.000 0.810 114 A HN 0.708 nan 8.150 nan 0.000 0.446 115 A N -0.463 122.433 122.820 0.125 0.000 1.930 115 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 115 A C 2.373 179.990 177.584 0.056 0.000 1.175 115 A CA 1.721 53.824 52.037 0.110 0.000 0.627 115 A CB -1.266 17.814 19.000 0.133 0.000 0.815 115 A HN 0.675 nan 8.150 nan 0.000 0.443 116 G N 0.167 108.994 108.800 0.045 0.000 2.418 116 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 116 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 116 G C 1.511 176.419 174.900 0.013 0.000 1.158 116 G CA 1.145 46.254 45.100 0.014 0.000 0.771 116 G HN 0.477 nan 8.290 nan 0.000 0.545 117 I N 0.293 120.877 120.570 0.024 0.000 2.252 117 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 117 I C 2.764 178.896 176.117 0.025 0.000 1.102 117 I CA 1.220 62.534 61.300 0.023 0.000 1.385 117 I CB -0.227 37.783 38.000 0.018 0.000 1.064 117 I HN 0.242 nan 8.210 nan 0.000 0.414 118 M N 0.938 120.554 119.600 0.027 0.000 2.065 118 M HA -0.243 4.237 4.480 -0.001 0.000 0.259 118 M C 2.213 178.530 176.300 0.027 0.000 1.069 118 M CA 2.084 57.391 55.300 0.011 0.000 1.110 118 M CB 0.020 32.629 32.600 0.014 0.000 1.328 118 M HN 0.076 nan 8.290 nan 0.000 0.405 119 I N 0.154 120.756 120.570 0.052 0.000 2.353 119 I HA -0.087 4.083 4.170 -0.001 0.000 0.248 119 I C 2.639 178.804 176.117 0.081 0.000 1.119 119 I CA 1.375 62.761 61.300 0.143 0.000 1.417 119 I CB -2.303 35.775 38.000 0.130 0.000 1.078 119 I HN 0.439 nan 8.210 nan 0.000 0.421 120 G N 1.508 110.311 108.800 0.005 0.000 2.453 120 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.215 120 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.215 120 G C 1.714 176.541 174.900 -0.122 0.000 1.201 120 G CA 1.838 46.901 45.100 -0.061 0.000 0.784 120 G HN 0.456 nan 8.290 nan 0.000 0.545 121 T N -0.951 113.577 114.554 -0.043 0.000 2.915 121 T HA 0.083 4.432 4.350 -0.001 0.000 0.269 121 T C 2.402 177.072 174.700 -0.049 0.000 1.071 121 T CA 1.565 63.668 62.100 0.006 0.000 1.132 121 T CB -0.532 68.492 68.868 0.260 0.000 0.878 121 T HN 0.282 nan 8.240 nan 0.000 0.479 122 G N 1.577 110.352 108.800 -0.042 0.000 2.421 122 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.216 122 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.216 122 G C 1.424 176.219 174.900 -0.175 0.000 1.171 122 G CA 0.929 46.010 45.100 -0.031 0.000 0.775 122 G HN 0.471 nan 8.290 nan 0.000 0.543 123 L N 0.854 121.790 121.223 -0.479 0.000 2.056 123 L HA 0.032 4.371 4.340 -0.001 0.000 0.207 123 L C 2.931 179.537 176.870 -0.440 0.000 1.078 123 L CA 1.346 55.688 54.840 -0.829 0.000 0.749 123 L CB -0.552 41.095 42.059 -0.687 0.000 0.901 123 L HN 0.077 nan 8.230 nan 0.000 0.433 124 V N 0.211 119.854 119.914 -0.451 0.000 2.392 124 V HA -0.254 3.865 4.120 -0.001 0.000 0.249 124 V C 2.575 178.352 176.094 -0.527 0.000 1.059 124 V CA 1.864 63.793 62.300 -0.617 0.000 1.051 124 V CB -1.653 29.495 31.823 -1.126 0.000 0.658 124 V HN 0.647 nan 8.190 nan 0.000 0.455 125 G N -0.690 107.938 108.800 -0.288 0.000 2.403 125 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 125 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 125 G C 1.660 176.714 174.900 0.257 0.000 1.154 125 G CA 0.779 45.939 45.100 0.101 0.000 0.784 125 G HN 0.616 nan 8.290 nan 0.000 0.538 126 A N 0.034 123.038 122.820 0.307 0.000 2.119 126 A HA 0.301 4.620 4.320 -0.001 0.000 0.217 126 A C 2.161 179.795 177.584 0.082 0.000 1.153 126 A CA 0.708 52.938 52.037 0.322 0.000 0.692 126 A CB -0.158 19.071 19.000 0.382 0.000 0.799 126 A HN 0.369 nan 8.150 nan 0.000 0.458 127 L N -1.067 120.141 121.223 -0.024 0.000 2.556 127 L HA 0.079 4.419 4.340 -0.001 0.000 0.226 127 L C 0.424 177.273 176.870 -0.035 0.000 1.089 127 L CA -0.136 54.675 54.840 -0.048 0.000 0.864 127 L CB -0.217 41.761 42.059 -0.135 0.000 1.067 127 L HN 0.069 nan 8.230 nan 0.000 0.477 128 T N 0.810 115.339 114.554 -0.041 0.000 2.934 128 T HA -0.020 4.329 4.350 -0.001 0.000 0.306 128 T C 1.145 175.863 174.700 0.031 0.000 1.042 128 T CA 0.402 62.517 62.100 0.024 0.000 1.145 128 T CB 1.092 70.047 68.868 0.144 0.000 0.982 128 T HN 0.206 nan 8.240 nan 0.000 0.544 129 K N 1.256 121.708 120.400 0.085 0.000 2.323 129 K HA 0.123 4.442 4.320 -0.001 0.000 0.197 129 K C 0.345 177.009 176.600 0.108 0.000 1.043 129 K CA 0.207 56.560 56.287 0.111 0.000 0.997 129 K CB 0.480 33.038 32.500 0.095 0.000 0.807 129 K HN 0.316 nan 8.250 nan 0.000 0.497 130 V N 3.062 123.049 119.914 0.122 0.000 2.387 130 V HA -0.060 4.059 4.120 -0.001 0.000 0.260 130 V C 0.899 177.038 176.094 0.075 0.000 1.054 130 V CA -0.122 62.219 62.300 0.070 0.000 0.967 130 V CB -0.065 31.755 31.823 -0.005 0.000 1.036 130 V HN 0.207 nan 8.190 nan 0.000 0.481 131 Y N 4.885 125.156 120.300 -0.049 0.000 2.029 131 Y HA -0.366 4.184 4.550 -0.001 0.000 0.269 131 Y C 2.756 178.631 175.900 -0.042 0.000 1.201 131 Y CA 2.376 60.416 58.100 -0.101 0.000 1.115 131 Y CB -0.688 37.803 38.460 0.050 0.000 0.945 131 Y HN 0.748 nan 8.280 nan 0.000 0.497 132 S N -0.930 114.888 115.700 0.197 0.000 2.383 132 S HA -0.251 4.218 4.470 -0.001 0.000 0.229 132 S C 1.905 176.699 174.600 0.323 0.000 1.030 132 S CA 1.569 59.896 58.200 0.211 0.000 1.002 132 S CB -1.220 61.985 63.200 0.009 0.000 0.829 132 S HN 0.448 nan 8.310 nan 0.000 0.467 133 Y N 2.282 122.699 120.300 0.195 0.000 2.421 133 Y HA 0.190 4.739 4.550 -0.001 0.000 0.292 133 Y C 2.569 178.623 175.900 0.256 0.000 1.136 133 Y CA -0.055 58.152 58.100 0.179 0.000 1.255 133 Y CB -0.709 37.861 38.460 0.183 0.000 0.991 133 Y HN 0.280 nan 8.280 nan 0.000 0.552 134 R N -1.127 119.558 120.500 0.308 0.000 2.127 134 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 134 R C 1.626 178.073 176.300 0.246 0.000 1.134 134 R CA 1.515 57.736 56.100 0.203 0.000 0.975 134 R CB -0.508 29.679 30.300 -0.189 0.000 0.865 134 R HN 0.245 nan 8.270 nan 0.000 0.447 135 F N -0.569 119.620 119.950 0.399 0.000 2.512 135 F HA -0.030 4.496 4.527 -0.001 0.000 0.296 135 F C 2.153 178.174 175.800 0.369 0.000 1.110 135 F CA 0.354 58.581 58.000 0.379 0.000 1.446 135 F CB -0.220 38.901 39.000 0.201 0.000 1.092 135 F HN -0.240 nan 8.300 nan 0.000 0.554 136 V N -1.521 118.622 119.914 0.381 0.000 2.379 136 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 136 V C 1.956 178.048 176.094 -0.003 0.000 1.044 136 V CA 1.556 63.923 62.300 0.112 0.000 1.036 136 V CB -0.736 31.027 31.823 -0.101 0.000 0.664 136 V HN 0.390 nan 8.190 nan 0.000 0.453 137 W N -1.196 120.184 121.300 0.134 0.000 2.418 137 W HA -0.121 4.539 4.660 -0.001 0.000 0.292 137 W C 2.426 178.938 176.519 -0.012 0.000 1.213 137 W CA 0.919 58.284 57.345 0.034 0.000 1.283 137 W CB -0.515 28.957 29.460 0.019 0.000 1.119 137 W HN 0.370 nan 8.180 nan 0.000 0.542 138 W N 1.389 122.713 121.300 0.040 0.000 2.338 138 W HA -0.243 4.416 4.660 -0.001 0.000 0.304 138 W C 2.323 178.808 176.519 -0.056 0.000 1.212 138 W CA 3.010 60.223 57.345 -0.220 0.000 1.264 138 W CB -0.735 28.576 29.460 -0.248 0.000 1.142 138 W HN -0.134 nan 8.180 nan 0.000 0.512 139 A N 0.647 123.522 122.820 0.092 0.000 1.883 139 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 139 A C 2.052 179.491 177.584 -0.242 0.000 1.186 139 A CA 2.236 54.178 52.037 -0.160 0.000 0.624 139 A CB -1.087 17.985 19.000 0.120 0.000 0.822 139 A HN 0.430 nan 8.150 nan 0.000 0.444 140 I N -0.860 119.633 120.570 -0.129 0.000 2.315 140 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 140 I C 2.795 178.841 176.117 -0.118 0.000 1.117 140 I CA 1.451 62.687 61.300 -0.108 0.000 1.404 140 I CB -0.326 37.638 38.000 -0.061 0.000 1.071 140 I HN 0.411 nan 8.210 nan 0.000 0.419 141 S N 0.262 115.875 115.700 -0.145 0.000 2.368 141 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 141 S C 2.057 176.517 174.600 -0.233 0.000 1.030 141 S CA 2.170 60.276 58.200 -0.158 0.000 0.999 141 S CB -0.281 62.808 63.200 -0.185 0.000 0.844 141 S HN 0.418 nan 8.310 nan 0.000 0.459 142 T N 1.821 116.117 114.554 -0.430 0.000 2.821 142 T HA 0.100 4.449 4.350 -0.001 0.000 0.267 142 T C 2.042 176.613 174.700 -0.214 0.000 1.046 142 T CA 1.118 62.972 62.100 -0.411 0.000 1.139 142 T CB -0.555 67.858 68.868 -0.758 0.000 0.871 142 T HN 0.504 nan 8.240 nan 0.000 0.454 143 A N 1.397 124.102 122.820 -0.192 0.000 1.933 143 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 143 A C 2.601 180.172 177.584 -0.022 0.000 1.175 143 A CA 1.705 53.684 52.037 -0.097 0.000 0.628 143 A CB -0.942 17.998 19.000 -0.099 0.000 0.814 143 A HN 0.500 nan 8.150 nan 0.000 0.444 144 A N -0.663 122.142 122.820 -0.024 0.000 1.898 144 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 144 A C 2.253 179.911 177.584 0.123 0.000 1.181 144 A CA 1.713 53.781 52.037 0.052 0.000 0.620 144 A CB -0.507 18.507 19.000 0.023 0.000 0.819 144 A HN 0.602 nan 8.150 nan 0.000 0.442 145 M N -0.381 119.256 119.600 0.061 0.000 2.159 145 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 145 M C 1.768 178.130 176.300 0.103 0.000 1.063 145 M CA 1.562 56.926 55.300 0.107 0.000 1.110 145 M CB -0.294 32.350 32.600 0.072 0.000 1.374 145 M HN 0.407 nan 8.290 nan 0.000 0.411 146 L N -0.688 120.579 121.223 0.074 0.000 2.131 146 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 146 L C 2.550 179.498 176.870 0.131 0.000 1.092 146 L CA 1.222 56.111 54.840 0.082 0.000 0.759 146 L CB -1.021 41.066 42.059 0.047 0.000 0.903 146 L HN 0.394 nan 8.230 nan 0.000 0.435 147 Y N 0.987 121.305 120.300 0.031 0.000 2.163 147 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 147 Y C 2.367 178.324 175.900 0.094 0.000 1.136 147 Y CA 1.316 59.443 58.100 0.045 0.000 1.147 147 Y CB -0.242 38.220 38.460 0.003 0.000 0.987 147 Y HN -0.020 nan 8.280 nan 0.000 0.509 148 I N 0.027 120.548 120.570 -0.081 0.000 2.127 148 I HA -0.366 3.803 4.170 -0.001 0.000 0.241 148 I C 2.404 178.377 176.117 -0.239 0.000 1.075 148 I CA 1.701 62.877 61.300 -0.206 0.000 1.334 148 I CB -0.602 37.384 38.000 -0.023 0.000 1.040 148 I HN 0.273 nan 8.210 nan 0.000 0.405 149 L N -0.671 120.484 121.223 -0.113 0.000 2.083 149 L HA -0.252 4.087 4.340 -0.001 0.000 0.209 149 L C 2.710 179.586 176.870 0.010 0.000 1.083 149 L CA 1.455 56.236 54.840 -0.097 0.000 0.752 149 L CB -0.805 41.234 42.059 -0.033 0.000 0.899 149 L HN 0.263 nan 8.230 nan 0.000 0.433 150 Y N 0.475 120.751 120.300 -0.041 0.000 2.145 150 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 150 Y C 2.461 178.431 175.900 0.117 0.000 1.145 150 Y CA 1.727 59.898 58.100 0.118 0.000 1.148 150 Y CB -0.233 38.251 38.460 0.040 0.000 0.981 150 Y HN -0.181 nan 8.280 nan 0.000 0.507 151 V N -0.143 119.765 119.914 -0.010 0.000 2.343 151 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 151 V C 2.315 178.318 176.094 -0.152 0.000 1.051 151 V CA 1.774 64.010 62.300 -0.106 0.000 1.036 151 V CB -0.791 30.830 31.823 -0.337 0.000 0.654 151 V HN 0.368 nan 8.190 nan 0.000 0.451 152 L N -1.344 119.706 121.223 -0.290 0.000 2.093 152 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 152 L C 2.036 178.909 176.870 0.006 0.000 1.085 152 L CA 1.949 56.602 54.840 -0.311 0.000 0.755 152 L CB -0.738 41.106 42.059 -0.357 0.000 0.904 152 L HN 0.370 nan 8.230 nan 0.000 0.435 153 F N -2.114 117.732 119.950 -0.172 0.000 2.219 153 F HA -0.107 4.419 4.527 -0.001 0.000 0.294 153 F C 1.960 177.548 175.800 -0.354 0.000 1.086 153 F CA 1.099 58.943 58.000 -0.259 0.000 1.330 153 F CB -0.006 38.786 39.000 -0.347 0.000 1.047 153 F HN -0.026 nan 8.300 nan 0.000 0.495 154 F N -0.355 119.484 119.950 -0.185 0.000 2.317 154 F HA 0.221 4.748 4.527 -0.001 0.000 0.290 154 F C 2.456 178.183 175.800 -0.122 0.000 1.075 154 F CA 1.069 58.914 58.000 -0.257 0.000 1.380 154 F CB -1.140 37.539 39.000 -0.535 0.000 1.093 154 F HN -0.047 nan 8.300 nan 0.000 0.524 155 G N -0.111 108.779 108.800 0.151 0.000 2.547 155 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.214 155 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.214 155 G C 1.514 176.546 174.900 0.219 0.000 1.254 155 G CA 0.494 45.714 45.100 0.199 0.000 0.817 155 G HN 0.099 nan 8.290 nan 0.000 0.551 156 F N 1.763 121.686 119.950 -0.045 0.000 2.043 156 F HA -0.127 4.399 4.527 -0.001 0.000 0.297 156 F C 3.214 178.895 175.800 -0.197 0.000 1.121 156 F CA 1.708 59.616 58.000 -0.153 0.000 1.199 156 F CB -1.242 37.722 39.000 -0.058 0.000 0.968 156 F HN 0.071 nan 8.300 nan 0.000 0.478 157 T N -1.141 113.582 114.554 0.282 0.000 2.721 157 T HA -0.275 4.074 4.350 -0.001 0.000 0.268 157 T C 2.308 176.999 174.700 -0.015 0.000 1.038 157 T CA 1.723 63.957 62.100 0.223 0.000 1.145 157 T CB -0.643 68.152 68.868 -0.121 0.000 0.858 157 T HN 0.282 nan 8.240 nan 0.000 0.459 158 S N 0.247 115.919 115.700 -0.047 0.000 2.368 158 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 158 S C 2.023 176.573 174.600 -0.084 0.000 1.029 158 S CA 1.171 59.337 58.200 -0.057 0.000 0.988 158 S CB -0.164 63.025 63.200 -0.019 0.000 0.838 158 S HN 0.442 nan 8.310 nan 0.000 0.462 159 K N 0.224 120.545 120.400 -0.132 0.000 2.366 159 K HA 0.209 4.528 4.320 -0.001 0.000 0.198 159 K C 1.782 178.250 176.600 -0.219 0.000 1.044 159 K CA 0.677 56.855 56.287 -0.182 0.000 0.973 159 K CB -0.211 32.136 32.500 -0.256 0.000 0.767 159 K HN 0.398 nan 8.250 nan 0.000 0.475 160 A N 0.870 123.535 122.820 -0.259 0.000 2.209 160 A HA -0.060 4.259 4.320 -0.001 0.000 0.212 160 A C 1.236 178.755 177.584 -0.109 0.000 1.158 160 A CA 0.906 52.797 52.037 -0.244 0.000 0.742 160 A CB -0.069 18.771 19.000 -0.266 0.000 0.790 160 A HN 0.190 nan 8.150 nan 0.000 0.472 161 E N 0.142 120.287 120.200 -0.091 0.000 2.481 161 E HA -0.043 4.307 4.350 -0.001 0.000 0.195 161 E C 1.722 178.287 176.600 -0.059 0.000 1.047 161 E CA 1.004 57.368 56.400 -0.060 0.000 0.867 161 E CB -0.158 29.511 29.700 -0.053 0.000 0.858 161 E HN 0.737 nan 8.360 nan 0.000 0.513 162 S N -0.858 114.797 115.700 -0.075 0.000 2.556 162 S HA 0.173 4.642 4.470 -0.001 0.000 0.216 162 S C 1.025 175.589 174.600 -0.061 0.000 0.970 162 S CA -0.250 57.911 58.200 -0.064 0.000 0.912 162 S CB 0.219 63.376 63.200 -0.073 0.000 0.790 162 S HN -0.075 nan 8.310 nan 0.000 0.504 163 M N 1.797 121.356 119.600 -0.068 0.000 2.513 163 M HA 0.513 4.993 4.480 -0.001 0.000 0.291 163 M C 0.486 176.763 176.300 -0.039 0.000 1.190 163 M CA -0.482 54.784 55.300 -0.056 0.000 0.960 163 M CB 0.263 32.820 32.600 -0.072 0.000 1.517 163 M HN 0.044 nan 8.290 nan 0.000 0.499 164 R N 1.677 122.160 120.500 -0.029 0.000 2.582 164 R HA 0.200 4.540 4.340 -0.001 0.000 0.271 164 R C -1.489 174.798 176.300 -0.022 0.000 1.078 164 R CA -1.440 54.646 56.100 -0.023 0.000 1.127 164 R CB -0.227 30.061 30.300 -0.019 0.000 1.038 164 R HN 0.389 nan 8.270 nan 0.000 0.500 165 P HA -0.238 nan 4.420 nan 0.000 0.217 165 P C 0.928 178.217 177.300 -0.018 0.000 1.151 165 P CA 1.385 64.474 63.100 -0.019 0.000 0.849 165 P CB 0.390 32.078 31.700 -0.020 0.000 0.787 166 E N 0.636 120.823 120.200 -0.021 0.000 2.077 166 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 166 E C 1.901 178.488 176.600 -0.023 0.000 0.989 166 E CA 1.364 57.750 56.400 -0.024 0.000 0.800 166 E CB -1.354 28.330 29.700 -0.027 0.000 0.746 166 E HN 0.051 nan 8.360 nan 0.000 0.452 167 V N 0.818 120.720 119.914 -0.020 0.000 2.453 167 V HA -0.104 4.016 4.120 -0.001 0.000 0.247 167 V C 2.438 178.541 176.094 0.015 0.000 1.048 167 V CA 1.575 63.863 62.300 -0.020 0.000 1.049 167 V CB -0.902 30.903 31.823 -0.030 0.000 0.672 167 V HN 0.441 nan 8.190 nan 0.000 0.457 168 A N 0.945 123.774 122.820 0.015 0.000 1.898 168 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 168 A C 2.531 180.160 177.584 0.075 0.000 1.181 168 A CA 2.159 54.232 52.037 0.059 0.000 0.620 168 A CB -0.697 18.314 19.000 0.018 0.000 0.819 168 A HN 0.665 nan 8.150 nan 0.000 0.442 169 S N -1.225 114.485 115.700 0.016 0.000 2.406 169 S HA -0.107 4.362 4.470 -0.001 0.000 0.228 169 S C 1.765 176.347 174.600 -0.030 0.000 1.020 169 S CA 1.727 59.919 58.200 -0.014 0.000 0.965 169 S CB -0.915 62.270 63.200 -0.026 0.000 0.798 169 S HN 0.452 nan 8.310 nan 0.000 0.488 170 T N 1.685 116.227 114.554 -0.019 0.000 2.857 170 T HA 0.105 4.455 4.350 -0.001 0.000 0.266 170 T C 1.238 175.911 174.700 -0.046 0.000 1.048 170 T CA 1.116 63.181 62.100 -0.058 0.000 1.139 170 T CB -0.473 68.346 68.868 -0.080 0.000 0.874 170 T HN 0.491 nan 8.240 nan 0.000 0.455 171 F N 3.432 123.315 119.950 -0.112 0.000 2.146 171 F HA -0.051 4.475 4.527 -0.002 0.000 0.298 171 F C 2.233 177.986 175.800 -0.078 0.000 1.096 171 F CA 1.192 59.141 58.000 -0.085 0.000 1.275 171 F CB -0.380 38.590 39.000 -0.049 0.000 1.008 171 F HN 0.080 nan 8.300 nan 0.000 0.480 172 K N 0.202 120.429 120.400 -0.288 0.000 2.044 172 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 172 K C 1.822 178.226 176.600 -0.327 0.000 1.049 172 K CA 2.237 58.301 56.287 -0.372 0.000 0.927 172 K CB -1.311 31.092 32.500 -0.162 0.000 0.713 172 K HN 0.276 nan 8.250 nan 0.000 0.443 173 V N 2.240 122.019 119.914 -0.225 0.000 2.261 173 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 173 V C 2.562 178.526 176.094 -0.217 0.000 1.047 173 V CA 1.697 63.889 62.300 -0.181 0.000 1.015 173 V CB -0.514 31.223 31.823 -0.144 0.000 0.642 173 V HN 0.299 nan 8.190 nan 0.000 0.446 174 L N -0.355 120.696 121.223 -0.287 0.000 2.046 174 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 174 L C 2.757 179.510 176.870 -0.194 0.000 1.077 174 L CA 1.808 56.465 54.840 -0.305 0.000 0.747 174 L CB -0.681 41.124 42.059 -0.422 0.000 0.896 174 L HN 0.291 nan 8.230 nan 0.000 0.432 175 R N 0.843 121.088 120.500 -0.426 0.000 2.073 175 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 175 R C 1.973 178.128 176.300 -0.243 0.000 1.134 175 R CA 2.127 57.947 56.100 -0.466 0.000 0.952 175 R CB -0.321 29.428 30.300 -0.918 0.000 0.850 175 R HN 0.500 nan 8.270 nan 0.000 0.433 176 N N -0.389 118.187 118.700 -0.206 0.000 2.043 176 N HA -0.161 4.578 4.740 -0.001 0.000 0.193 176 N C 1.835 177.320 175.510 -0.042 0.000 1.037 176 N CA 1.512 54.503 53.050 -0.097 0.000 0.851 176 N CB -0.056 38.379 38.487 -0.086 0.000 1.027 176 N HN 0.025 nan 8.380 nan 0.000 0.422 177 V N 1.136 121.036 119.914 -0.024 0.000 2.392 177 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 177 V C 2.170 178.340 176.094 0.127 0.000 1.059 177 V CA 1.731 64.067 62.300 0.061 0.000 1.051 177 V CB -0.796 31.079 31.823 0.087 0.000 0.658 177 V HN 0.418 nan 8.190 nan 0.000 0.455 178 T N -0.161 114.433 114.554 0.068 0.000 2.737 178 T HA -0.133 4.216 4.350 -0.001 0.000 0.265 178 T C 1.985 176.630 174.700 -0.091 0.000 1.038 178 T CA 1.561 63.638 62.100 -0.038 0.000 1.144 178 T CB -0.207 68.478 68.868 -0.304 0.000 0.866 178 T HN 0.281 nan 8.240 nan 0.000 0.434 179 V N 1.440 121.292 119.914 -0.104 0.000 2.332 179 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 179 V C 2.673 178.803 176.094 0.061 0.000 1.055 179 V CA 1.411 63.680 62.300 -0.052 0.000 1.038 179 V CB -0.721 31.058 31.823 -0.073 0.000 0.651 179 V HN 0.312 nan 8.190 nan 0.000 0.450 180 V N -0.373 119.582 119.914 0.068 0.000 2.307 180 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 180 V C 2.261 178.452 176.094 0.162 0.000 1.045 180 V CA 1.931 64.285 62.300 0.089 0.000 1.024 180 V CB -0.518 31.342 31.823 0.061 0.000 0.651 180 V HN 0.420 nan 8.190 nan 0.000 0.449 181 L N -1.841 119.528 121.223 0.244 0.000 2.027 181 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 181 L C 2.506 179.673 176.870 0.495 0.000 1.074 181 L CA 1.781 56.820 54.840 0.331 0.000 0.745 181 L CB -0.627 41.672 42.059 0.401 0.000 0.898 181 L HN 0.378 nan 8.230 nan 0.000 0.433 182 W N 0.349 121.763 121.300 0.191 0.000 2.363 182 W HA -0.145 4.515 4.660 -0.001 0.000 0.296 182 W C 2.871 179.500 176.519 0.182 0.000 1.212 182 W CA 1.099 58.535 57.345 0.153 0.000 1.260 182 W CB -0.982 28.465 29.460 -0.022 0.000 1.131 182 W HN 0.024 nan 8.180 nan 0.000 0.530 183 S N -0.162 115.745 115.700 0.344 0.000 2.419 183 S HA -0.098 4.372 4.470 -0.001 0.000 0.233 183 S C 1.985 176.708 174.600 0.204 0.000 1.016 183 S CA 1.209 59.540 58.200 0.218 0.000 0.974 183 S CB -0.553 62.729 63.200 0.136 0.000 0.786 183 S HN 0.255 nan 8.310 nan 0.000 0.492 184 A N 0.132 123.071 122.820 0.198 0.000 1.970 184 A HA 0.052 4.372 4.320 -0.001 0.000 0.216 184 A C 1.712 179.354 177.584 0.097 0.000 1.170 184 A CA 0.734 52.828 52.037 0.095 0.000 0.645 184 A CB -0.705 18.287 19.000 -0.013 0.000 0.816 184 A HN 0.487 nan 8.150 nan 0.000 0.447 185 Y N 0.889 121.254 120.300 0.108 0.000 2.128 185 Y HA -0.162 4.388 4.550 -0.001 0.000 0.284 185 Y C 0.073 176.168 175.900 0.324 0.000 1.154 185 Y CA 2.276 60.490 58.100 0.189 0.000 1.149 185 Y CB -1.382 37.049 38.460 -0.049 0.000 0.976 185 Y HN 0.348 nan 8.280 nan 0.000 0.505 186 P HA -0.128 nan 4.420 nan 0.000 0.218 186 P C 1.654 179.375 177.300 0.703 0.000 1.149 186 P CA 1.681 65.125 63.100 0.573 0.000 0.817 186 P CB -0.009 31.880 31.700 0.314 0.000 0.785 187 V N 0.230 120.403 119.914 0.431 0.000 2.379 187 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 187 V C 2.874 179.103 176.094 0.225 0.000 1.044 187 V CA 1.491 63.974 62.300 0.305 0.000 1.036 187 V CB -1.096 30.832 31.823 0.174 0.000 0.664 187 V HN -0.060 nan 8.190 nan 0.000 0.453 188 V N -1.240 118.767 119.914 0.155 0.000 2.343 188 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 188 V C 2.001 178.194 176.094 0.166 0.000 1.051 188 V CA 2.265 64.549 62.300 -0.028 0.000 1.036 188 V CB -0.734 30.828 31.823 -0.436 0.000 0.654 188 V HN 0.748 nan 8.190 nan 0.000 0.451 189 W N 0.152 121.614 121.300 0.270 0.000 2.355 189 W HA -0.202 4.457 4.660 -0.001 0.000 0.309 189 W C 2.241 178.882 176.519 0.203 0.000 1.206 189 W CA 1.677 59.258 57.345 0.393 0.000 1.284 189 W CB -0.232 29.581 29.460 0.590 0.000 1.145 189 W HN 0.176 nan 8.180 nan 0.000 0.502 190 L N 1.359 122.906 121.223 0.540 0.000 2.042 190 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 190 L C 2.181 179.128 176.870 0.128 0.000 1.076 190 L CA 2.322 57.286 54.840 0.207 0.000 0.749 190 L CB -0.873 41.154 42.059 -0.053 0.000 0.893 190 L HN 0.311 nan 8.230 nan 0.000 0.432 191 I N -4.078 116.550 120.570 0.097 0.000 3.883 191 I HA 0.369 4.538 4.170 -0.001 0.000 0.326 191 I C 1.194 177.329 176.117 0.029 0.000 1.283 191 I CA 0.162 61.492 61.300 0.050 0.000 1.161 191 I CB -0.749 37.265 38.000 0.024 0.000 1.012 191 I HN 0.108 nan 8.210 nan 0.000 0.421 192 G N 0.855 109.663 108.800 0.013 0.000 2.574 192 G HA2 0.215 4.174 3.960 -0.001 0.000 0.248 192 G HA3 0.215 4.174 3.960 -0.001 0.000 0.248 192 G C 0.575 175.460 174.900 -0.024 0.000 1.422 192 G CA 0.105 45.198 45.100 -0.012 0.000 1.051 192 G HN 0.150 nan 8.290 nan 0.000 0.560 193 S N -0.245 115.448 115.700 -0.012 0.000 2.399 193 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 193 S C 2.101 176.666 174.600 -0.059 0.000 1.022 193 S CA 1.631 59.830 58.200 -0.003 0.000 0.983 193 S CB -0.149 63.071 63.200 0.034 0.000 0.803 193 S HN 0.571 nan 8.310 nan 0.000 0.480 194 E N 0.695 120.704 120.200 -0.317 0.000 2.285 194 E HA 0.159 4.508 4.350 -0.001 0.000 0.194 194 E C 1.513 177.556 176.600 -0.927 0.000 0.997 194 E CA 0.693 56.650 56.400 -0.739 0.000 0.845 194 E CB -0.221 28.533 29.700 -1.576 0.000 0.782 194 E HN 0.474 nan 8.360 nan 0.000 0.491 195 G N -0.272 108.207 108.800 -0.535 0.000 3.434 195 G HA2 0.367 4.326 3.960 -0.001 0.000 0.197 195 G HA3 0.367 4.326 3.960 -0.001 0.000 0.197 195 G C 1.104 176.162 174.900 0.264 0.000 1.559 195 G CA 0.010 45.014 45.100 -0.160 0.000 0.852 195 G HN 0.171 nan 8.290 nan 0.000 0.682 196 A N -0.745 122.269 122.820 0.323 0.000 2.131 196 A HA 0.316 4.635 4.320 -0.001 0.000 0.220 196 A C 2.098 179.819 177.584 0.228 0.000 1.158 196 A CA 1.988 54.194 52.037 0.283 0.000 0.665 196 A CB -1.076 18.001 19.000 0.129 0.000 0.795 196 A HN 2.313 nan 8.150 nan 0.000 0.460 197 G N -1.230 107.665 108.800 0.158 0.000 2.221 197 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.265 197 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.265 197 G C 0.625 175.568 174.900 0.072 0.000 1.041 197 G CA 0.613 45.778 45.100 0.107 0.000 0.807 197 G HN 0.509 nan 8.290 nan 0.000 0.502 198 I N -0.866 119.738 120.570 0.057 0.000 2.296 198 I HA 0.014 4.183 4.170 -0.001 0.000 0.242 198 I C 1.392 177.521 176.117 0.019 0.000 1.087 198 I CA 0.663 61.984 61.300 0.035 0.000 1.393 198 I CB -0.163 37.852 38.000 0.025 0.000 1.093 198 I HN 0.072 nan 8.210 nan 0.000 0.421 199 V N 4.087 124.007 119.914 0.009 0.000 2.461 199 V HA 0.168 4.287 4.120 -0.001 0.000 0.275 199 V C -1.916 174.182 176.094 0.007 0.000 1.047 199 V CA -1.508 60.789 62.300 -0.005 0.000 0.955 199 V CB 0.374 32.177 31.823 -0.034 0.000 0.988 199 V HN 0.126 nan 8.190 nan 0.000 0.471 200 P HA 0.013 nan 4.420 nan 0.000 0.270 200 P C 0.776 178.106 177.300 0.051 0.000 1.223 200 P CA -0.336 62.784 63.100 0.033 0.000 0.785 200 P CB 1.130 32.853 31.700 0.039 0.000 0.923 201 L N 2.753 124.023 121.223 0.077 0.000 2.042 201 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 201 L C 2.307 179.274 176.870 0.161 0.000 1.076 201 L CA 2.163 57.081 54.840 0.130 0.000 0.749 201 L CB -1.477 40.670 42.059 0.147 0.000 0.893 201 L HN 0.487 nan 8.230 nan 0.000 0.432 202 N N 0.125 118.921 118.700 0.160 0.000 2.069 202 N HA -0.267 4.472 4.740 -0.001 0.000 0.191 202 N C 1.944 177.564 175.510 0.183 0.000 1.031 202 N CA 2.504 55.692 53.050 0.229 0.000 0.852 202 N CB -0.824 37.787 38.487 0.207 0.000 1.018 202 N HN 0.521 nan 8.380 nan 0.000 0.423 203 I N 1.249 121.862 120.570 0.071 0.000 2.252 203 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 203 I C 2.788 178.827 176.117 -0.130 0.000 1.102 203 I CA 1.127 62.393 61.300 -0.058 0.000 1.385 203 I CB -0.358 37.616 38.000 -0.044 0.000 1.064 203 I HN 0.284 nan 8.210 nan 0.000 0.414 204 E N 0.889 121.055 120.200 -0.057 0.000 2.085 204 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 204 E C 1.983 178.557 176.600 -0.044 0.000 0.994 204 E CA 2.004 58.344 56.400 -0.099 0.000 0.801 204 E CB 0.046 29.751 29.700 0.008 0.000 0.743 204 E HN 0.372 nan 8.360 nan 0.000 0.453 205 T N 1.557 116.166 114.554 0.091 0.000 2.821 205 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 205 T C 1.759 176.470 174.700 0.019 0.000 1.046 205 T CA 1.149 63.355 62.100 0.176 0.000 1.139 205 T CB -0.280 68.729 68.868 0.235 0.000 0.871 205 T HN 0.214 nan 8.240 nan 0.000 0.454 206 L N 1.170 122.200 121.223 -0.321 0.000 2.046 206 L HA 0.032 4.372 4.340 -0.001 0.000 0.208 206 L C 2.058 178.678 176.870 -0.418 0.000 1.077 206 L CA 1.671 56.047 54.840 -0.773 0.000 0.747 206 L CB -0.860 40.439 42.059 -1.268 0.000 0.896 206 L HN 0.229 nan 8.230 nan 0.000 0.432 207 L N -1.662 119.365 121.223 -0.327 0.000 2.056 207 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 207 L C 2.462 179.210 176.870 -0.204 0.000 1.078 207 L CA 1.066 55.724 54.840 -0.304 0.000 0.749 207 L CB -0.706 41.119 42.059 -0.390 0.000 0.901 207 L HN 0.211 nan 8.230 nan 0.000 0.433 208 F N 0.515 120.423 119.950 -0.070 0.000 2.234 208 F HA -0.196 4.331 4.527 -0.001 0.000 0.299 208 F C 2.538 178.414 175.800 0.127 0.000 1.087 208 F CA 1.461 59.474 58.000 0.022 0.000 1.340 208 F CB -0.655 38.442 39.000 0.161 0.000 1.031 208 F HN 0.147 nan 8.300 nan 0.000 0.500 209 M N -1.230 118.553 119.600 0.305 0.000 2.175 209 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 209 M C 1.683 178.048 176.300 0.109 0.000 1.063 209 M CA 1.784 57.230 55.300 0.244 0.000 1.119 209 M CB -1.167 31.527 32.600 0.158 0.000 1.377 209 M HN -0.133 nan 8.290 nan 0.000 0.415 210 V N 1.168 121.093 119.914 0.019 0.000 2.407 210 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 210 V C 2.571 178.689 176.094 0.040 0.000 1.055 210 V CA 1.719 64.013 62.300 -0.010 0.000 1.049 210 V CB -0.813 30.957 31.823 -0.088 0.000 0.662 210 V HN 0.577 nan 8.190 nan 0.000 0.455 211 L N -0.529 120.715 121.223 0.035 0.000 2.044 211 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 211 L C 2.417 179.433 176.870 0.244 0.000 1.075 211 L CA 1.404 56.274 54.840 0.051 0.000 0.747 211 L CB -0.713 41.174 42.059 -0.287 0.000 0.903 211 L HN 0.307 nan 8.230 nan 0.000 0.435 212 D N -0.045 120.552 120.400 0.329 0.000 2.084 212 D HA -0.155 4.484 4.640 -0.001 0.000 0.194 212 D C 2.337 178.792 176.300 0.260 0.000 0.990 212 D CA 1.267 55.497 54.000 0.382 0.000 0.826 212 D CB -0.264 40.843 40.800 0.512 0.000 0.971 212 D HN 0.072 nan 8.370 nan 0.000 0.453 213 V N 1.023 121.044 119.914 0.179 0.000 2.332 213 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 213 V C 2.526 178.720 176.094 0.166 0.000 1.055 213 V CA 1.741 64.119 62.300 0.130 0.000 1.038 213 V CB -0.526 31.333 31.823 0.060 0.000 0.651 213 V HN 0.126 nan 8.190 nan 0.000 0.450 214 S N 0.178 115.976 115.700 0.163 0.000 2.383 214 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 214 S C 2.079 176.829 174.600 0.250 0.000 1.026 214 S CA 1.270 59.576 58.200 0.177 0.000 0.981 214 S CB -0.365 62.919 63.200 0.140 0.000 0.818 214 S HN 0.650 nan 8.310 nan 0.000 0.472 215 A N 0.800 123.785 122.820 0.275 0.000 2.167 215 A HA 0.092 4.412 4.320 -0.001 0.000 0.214 215 A C 1.915 179.673 177.584 0.290 0.000 1.151 215 A CA 0.831 53.062 52.037 0.322 0.000 0.735 215 A CB -0.021 19.160 19.000 0.301 0.000 0.802 215 A HN 0.388 nan 8.150 nan 0.000 0.467 216 K N -1.313 119.256 120.400 0.281 0.000 2.324 216 K HA 0.162 4.482 4.320 -0.001 0.000 0.222 216 K C 1.708 178.553 176.600 0.410 0.000 1.107 216 K CA 0.817 57.277 56.287 0.288 0.000 0.873 216 K CB -0.100 32.552 32.500 0.254 0.000 1.270 216 K HN 0.129 nan 8.250 nan 0.000 0.456 217 V N 1.370 121.499 119.914 0.359 0.000 2.453 217 V HA -0.124 3.996 4.120 -0.001 0.000 0.247 217 V C 2.278 178.618 176.094 0.409 0.000 1.048 217 V CA 2.251 64.794 62.300 0.406 0.000 1.049 217 V CB -0.811 31.122 31.823 0.183 0.000 0.672 217 V HN 0.548 nan 8.190 nan 0.000 0.457 218 G N -0.718 108.263 108.800 0.302 0.000 2.402 218 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.216 218 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.216 218 G C 1.555 176.608 174.900 0.256 0.000 1.162 218 G CA 0.891 46.136 45.100 0.241 0.000 0.777 218 G HN 0.469 nan 8.290 nan 0.000 0.539 219 F N 2.434 122.480 119.950 0.160 0.000 2.134 219 F HA 0.054 4.581 4.527 -0.001 0.000 0.299 219 F C 2.519 178.360 175.800 0.068 0.000 1.097 219 F CA 1.625 59.693 58.000 0.114 0.000 1.264 219 F CB -0.462 38.623 39.000 0.142 0.000 1.001 219 F HN 0.105 nan 8.300 nan 0.000 0.479 220 G N 0.768 109.828 108.800 0.433 0.000 2.404 220 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 220 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 220 G C 1.795 176.662 174.900 -0.054 0.000 1.174 220 G CA 1.007 46.146 45.100 0.065 0.000 0.780 220 G HN 0.426 nan 8.290 nan 0.000 0.537 221 L N 0.195 121.594 121.223 0.293 0.000 2.043 221 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 221 L C 2.889 179.803 176.870 0.075 0.000 1.075 221 L CA 0.941 55.954 54.840 0.288 0.000 0.752 221 L CB -0.439 41.806 42.059 0.311 0.000 0.891 221 L HN 0.225 nan 8.230 nan 0.000 0.432 222 I N -0.661 119.902 120.570 -0.012 0.000 2.179 222 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 222 I C 2.506 178.508 176.117 -0.190 0.000 1.088 222 I CA 1.112 62.349 61.300 -0.106 0.000 1.357 222 I CB -0.273 37.622 38.000 -0.174 0.000 1.051 222 I HN 0.225 nan 8.210 nan 0.000 0.409 223 L N 0.912 121.953 121.223 -0.303 0.000 2.027 223 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 223 L C 2.202 178.867 176.870 -0.341 0.000 1.074 223 L CA 1.828 56.453 54.840 -0.359 0.000 0.745 223 L CB -0.471 41.344 42.059 -0.406 0.000 0.898 223 L HN 0.122 nan 8.230 nan 0.000 0.433 224 L N -0.062 120.946 121.223 -0.359 0.000 2.376 224 L HA -0.078 4.261 4.340 -0.001 0.000 0.219 224 L C 2.349 179.129 176.870 -0.151 0.000 1.133 224 L CA 0.972 55.544 54.840 -0.445 0.000 0.816 224 L CB -0.543 41.164 42.059 -0.587 0.000 0.933 224 L HN 0.435 nan 8.230 nan 0.000 0.449 225 R N -0.258 120.210 120.500 -0.053 0.000 2.334 225 R HA 0.113 4.452 4.340 -0.001 0.000 0.216 225 R C 0.742 177.062 176.300 0.032 0.000 0.905 225 R CA 0.048 56.177 56.100 0.048 0.000 1.064 225 R CB -0.069 30.278 30.300 0.078 0.000 1.046 225 R HN 0.221 nan 8.270 nan 0.000 0.508 226 S N 1.100 116.786 115.700 -0.024 0.000 2.646 226 S HA 0.258 4.727 4.470 -0.001 0.000 0.276 226 S C 0.800 175.448 174.600 0.080 0.000 1.222 226 S CA -1.103 57.087 58.200 -0.016 0.000 1.014 226 S CB 1.582 64.727 63.200 -0.091 0.000 0.991 226 S HN 0.411 nan 8.310 nan 0.000 0.533 227 R N 0.506 121.049 120.500 0.071 0.000 2.310 227 R HA 0.241 4.580 4.340 -0.001 0.000 0.202 227 R C 1.302 177.717 176.300 0.192 0.000 0.933 227 R CA 0.625 56.803 56.100 0.131 0.000 1.054 227 R CB -0.920 29.322 30.300 -0.096 0.000 0.985 227 R HN 0.689 nan 8.270 nan 0.000 0.489 228 A N 2.273 125.126 122.820 0.054 0.000 2.167 228 A HA 0.034 4.353 4.320 -0.001 0.000 0.214 228 A C 2.057 179.590 177.584 -0.085 0.000 1.151 228 A CA 0.424 52.449 52.037 -0.021 0.000 0.735 228 A CB -0.425 18.516 19.000 -0.098 0.000 0.802 228 A HN 0.512 nan 8.150 nan 0.000 0.467 229 I N -4.827 115.668 120.570 -0.125 0.000 3.564 229 I HA 0.251 4.421 4.170 -0.001 0.000 0.294 229 I C -0.311 175.788 176.117 -0.030 0.000 1.289 229 I CA -0.278 60.817 61.300 -0.340 0.000 1.325 229 I CB -0.227 37.460 38.000 -0.521 0.000 1.039 229 I HN 0.010 nan 8.210 nan 0.000 0.474 230 F N 2.605 122.575 119.950 0.032 0.000 2.396 230 F HA 0.625 5.152 4.527 -0.000 0.000 0.343 230 F C 1.551 177.398 175.800 0.078 0.000 1.104 230 F CA -0.429 57.616 58.000 0.075 0.000 1.161 230 F CB 0.745 39.770 39.000 0.041 0.000 1.146 230 F HN -0.056 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.932 108.800 0.221 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.187 45.100 0.144 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925