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_B 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 -0.043 0.000 1.349 5 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 6 G N 3.841 112.601 108.800 -0.067 0.000 2.350 6 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.298 6 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.298 6 G C -0.189 174.798 174.900 0.146 0.000 1.037 6 G CA 0.391 45.460 45.100 -0.052 0.000 1.074 6 G HN 0.615 nan 8.290 nan 0.000 0.511 7 R N -0.111 120.506 120.500 0.196 0.000 2.643 7 R HA 0.233 4.571 4.340 -0.002 0.000 0.270 7 R C -1.134 175.359 176.300 0.321 0.000 1.061 7 R CA -1.180 55.054 56.100 0.223 0.000 1.107 7 R CB 0.563 30.988 30.300 0.209 0.000 0.999 7 R HN 0.077 nan 8.270 nan 0.000 0.460 8 P HA -0.225 nan 4.420 nan 0.000 0.220 8 P C 0.693 178.016 177.300 0.039 0.000 1.144 8 P CA 1.242 64.409 63.100 0.112 0.000 0.800 8 P CB 0.166 31.925 31.700 0.099 0.000 0.772 9 E N -0.536 119.756 120.200 0.153 0.000 2.489 9 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 9 E C 1.712 178.375 176.600 0.104 0.000 1.057 9 E CA 0.144 56.658 56.400 0.190 0.000 0.866 9 E CB -1.249 28.625 29.700 0.290 0.000 0.916 9 E HN 0.519 nan 8.360 nan 0.000 0.500 10 W N 1.138 122.458 121.300 0.035 0.000 2.342 10 W HA -0.182 4.477 4.660 -0.001 0.000 0.297 10 W C 1.458 177.941 176.519 -0.060 0.000 1.213 10 W CA 0.462 57.808 57.345 0.001 0.000 1.251 10 W CB -0.846 28.608 29.460 -0.010 0.000 1.136 10 W HN 0.024 nan 8.180 nan 0.000 0.526 11 I N 0.778 120.580 120.570 -1.281 0.000 2.361 11 I HA -0.180 3.989 4.170 -0.002 0.000 0.251 11 I C 2.041 177.746 176.117 -0.686 0.000 1.133 11 I CA 1.396 61.836 61.300 -1.433 0.000 1.413 11 I CB -0.728 36.225 38.000 -1.745 0.000 1.073 11 I HN 0.041 nan 8.210 nan 0.000 0.424 12 W N -1.342 119.829 121.300 -0.216 0.000 2.576 12 W HA -0.027 4.632 4.660 -0.002 0.000 0.270 12 W C 2.072 178.606 176.519 0.025 0.000 1.255 12 W CA -0.441 56.858 57.345 -0.076 0.000 1.314 12 W CB -0.185 29.255 29.460 -0.033 0.000 1.101 12 W HN 0.067 nan 8.180 nan 0.000 0.595 13 L N 0.509 121.884 121.223 0.253 0.000 2.109 13 L HA -0.013 4.326 4.340 -0.002 0.000 0.207 13 L C 2.498 179.503 176.870 0.224 0.000 1.086 13 L CA 1.952 56.967 54.840 0.292 0.000 0.760 13 L CB -1.442 40.736 42.059 0.198 0.000 0.910 13 L HN -0.016 nan 8.230 nan 0.000 0.437 14 A N -1.210 121.714 122.820 0.175 0.000 1.930 14 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 14 A C 2.330 179.963 177.584 0.082 0.000 1.175 14 A CA 1.333 53.465 52.037 0.158 0.000 0.627 14 A CB -0.657 18.490 19.000 0.245 0.000 0.815 14 A HN 0.360 nan 8.150 nan 0.000 0.443 15 L N -0.735 120.521 121.223 0.055 0.000 2.093 15 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 15 L C 2.581 179.443 176.870 -0.014 0.000 1.085 15 L CA 1.262 56.133 54.840 0.051 0.000 0.755 15 L CB -0.544 41.599 42.059 0.140 0.000 0.904 15 L HN 0.480 nan 8.230 nan 0.000 0.435 16 G N -1.416 107.321 108.800 -0.106 0.000 2.408 16 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 16 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 16 G C 1.454 176.099 174.900 -0.424 0.000 1.150 16 G CA 1.105 45.898 45.100 -0.511 0.000 0.776 16 G HN 0.317 nan 8.290 nan 0.000 0.542 17 T N 1.694 116.154 114.554 -0.156 0.000 2.708 17 T HA 0.031 4.380 4.350 -0.002 0.000 0.266 17 T C 2.836 177.659 174.700 0.206 0.000 1.037 17 T CA 1.470 63.592 62.100 0.036 0.000 1.146 17 T CB -0.372 68.508 68.868 0.019 0.000 0.865 17 T HN 0.357 nan 8.240 nan 0.000 0.435 18 A N 1.394 124.284 122.820 0.116 0.000 1.877 18 A HA -0.003 4.316 4.320 -0.002 0.000 0.216 18 A C 2.321 179.940 177.584 0.058 0.000 1.186 18 A CA 1.286 53.388 52.037 0.109 0.000 0.620 18 A CB -0.914 18.125 19.000 0.066 0.000 0.822 18 A HN 0.470 nan 8.150 nan 0.000 0.443 19 L N -1.099 120.133 121.223 0.014 0.000 2.093 19 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 19 L C 2.773 179.637 176.870 -0.010 0.000 1.085 19 L CA 0.929 55.761 54.840 -0.013 0.000 0.755 19 L CB -0.480 41.564 42.059 -0.025 0.000 0.904 19 L HN 0.344 nan 8.230 nan 0.000 0.435 20 M N -0.476 119.141 119.600 0.028 0.000 2.200 20 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 20 M C 2.375 178.700 176.300 0.042 0.000 1.066 20 M CA 1.652 57.002 55.300 0.083 0.000 1.127 20 M CB -1.630 31.073 32.600 0.172 0.000 1.379 20 M HN 0.273 nan 8.290 nan 0.000 0.420 21 G N 0.470 109.295 108.800 0.041 0.000 2.414 21 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.215 21 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.215 21 G C 1.675 176.432 174.900 -0.239 0.000 1.188 21 G CA 0.394 45.276 45.100 -0.364 0.000 0.783 21 G HN 0.385 nan 8.290 nan 0.000 0.537 22 L N 0.884 122.028 121.223 -0.131 0.000 2.042 22 L HA -0.034 4.305 4.340 -0.002 0.000 0.210 22 L C 3.158 179.929 176.870 -0.164 0.000 1.076 22 L CA 1.120 55.888 54.840 -0.119 0.000 0.749 22 L CB -0.713 41.294 42.059 -0.086 0.000 0.893 22 L HN 0.339 nan 8.230 nan 0.000 0.432 23 G N -0.970 107.700 108.800 -0.216 0.000 2.408 23 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 23 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 23 G C 1.571 176.107 174.900 -0.606 0.000 1.150 23 G CA 1.171 45.994 45.100 -0.462 0.000 0.776 23 G HN 0.287 nan 8.290 nan 0.000 0.542 24 T N 1.561 115.963 114.554 -0.255 0.000 2.674 24 T HA -0.046 4.303 4.350 -0.002 0.000 0.265 24 T C 2.437 177.103 174.700 -0.057 0.000 1.039 24 T CA 1.006 63.050 62.100 -0.093 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 -0.249 120.917 121.223 -0.095 0.000 2.012 25 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 25 L C 2.468 179.361 176.870 0.039 0.000 1.073 25 L CA 1.722 56.541 54.840 -0.036 0.000 0.748 25 L CB -0.718 41.308 42.059 -0.054 0.000 0.891 25 L HN 0.257 nan 8.230 nan 0.000 0.431 26 Y N 0.379 120.610 120.300 -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 1.293 59.367 58.100 -0.044 0.000 1.164 26 Y CB -0.357 38.023 38.460 -0.132 0.000 0.978 26 Y HN -0.021 nan 8.280 nan 0.000 0.513 27 F N -0.574 119.375 119.950 -0.001 0.000 2.146 27 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 27 F C 2.532 178.322 175.800 -0.016 0.000 1.096 27 F CA 0.781 58.781 58.000 0.000 0.000 1.275 27 F CB -1.364 37.715 39.000 0.132 0.000 1.008 27 F HN 0.122 nan 8.300 nan 0.000 0.480 28 L N -0.296 121.034 121.223 0.178 0.000 1.989 28 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 28 L C 2.356 179.208 176.870 -0.030 0.000 1.071 28 L CA 1.426 56.306 54.840 0.066 0.000 0.749 28 L CB -0.469 41.615 42.059 0.042 0.000 0.890 28 L HN -0.049 nan 8.230 nan 0.000 0.431 29 V N 0.146 120.039 119.914 -0.035 0.000 2.332 29 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 29 V C 2.539 178.544 176.094 -0.147 0.000 1.055 29 V CA 2.209 64.470 62.300 -0.064 0.000 1.038 29 V CB -0.644 31.171 31.823 -0.012 0.000 0.651 29 V HN 0.469 nan 8.190 nan 0.000 0.450 30 K N 0.011 120.274 120.400 -0.228 0.000 2.155 30 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 30 K C 2.133 178.326 176.600 -0.679 0.000 1.052 30 K CA 1.282 57.361 56.287 -0.346 0.000 0.948 30 K CB -0.392 31.908 32.500 -0.334 0.000 0.728 30 K HN 0.509 nan 8.250 nan 0.000 0.448 31 G N 0.627 109.007 108.800 -0.701 0.000 2.403 31 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.216 31 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.216 31 G C 1.255 175.883 174.900 -0.454 0.000 1.154 31 G CA 0.314 44.852 45.100 -0.935 0.000 0.784 31 G HN 0.209 nan 8.290 nan 0.000 0.538 32 M N 1.365 120.815 119.600 -0.251 0.000 2.628 32 M HA 0.180 4.659 4.480 -0.002 0.000 0.232 32 M C 2.234 178.453 176.300 -0.135 0.000 1.128 32 M CA 0.413 55.625 55.300 -0.146 0.000 1.040 32 M CB 0.608 33.158 32.600 -0.085 0.000 1.608 32 M HN 0.274 nan 8.290 nan 0.000 0.507 33 G N -0.251 108.437 108.800 -0.186 0.000 2.709 33 G HA2 0.154 4.113 3.960 -0.002 0.000 0.208 33 G HA3 0.154 4.113 3.960 -0.002 0.000 0.208 33 G C 0.496 175.334 174.900 -0.104 0.000 1.129 33 G CA -0.130 44.897 45.100 -0.122 0.000 0.793 33 G HN 0.189 nan 8.290 nan 0.000 0.524 34 V N 1.969 121.780 119.914 -0.172 0.000 2.715 34 V HA 0.252 4.370 4.120 -0.002 0.000 0.299 34 V C 1.532 177.595 176.094 -0.050 0.000 1.054 34 V CA 0.815 63.057 62.300 -0.097 0.000 1.077 34 V CB 1.613 33.337 31.823 -0.164 0.000 0.972 34 V HN 0.409 nan 8.190 nan 0.000 0.484 35 S N 1.210 116.916 115.700 0.010 0.000 2.497 35 S HA 0.052 4.520 4.470 -0.002 0.000 0.221 35 S C 0.562 175.179 174.600 0.027 0.000 1.037 35 S CA -0.072 58.138 58.200 0.017 0.000 0.920 35 S CB -0.145 63.075 63.200 0.034 0.000 0.800 35 S HN 0.796 nan 8.310 nan 0.000 0.505 36 D N 3.714 124.144 120.400 0.048 0.000 2.487 36 D HA 0.207 4.846 4.640 -0.002 0.000 0.243 36 D C -1.590 174.711 176.300 0.002 0.000 1.154 36 D CA -1.417 52.612 54.000 0.048 0.000 0.876 36 D CB 1.064 41.900 40.800 0.061 0.000 1.161 36 D HN 0.015 nan 8.370 nan 0.000 0.478 37 P HA -0.136 nan 4.420 nan 0.000 0.214 37 P C 0.857 178.147 177.300 -0.017 0.000 1.163 37 P CA 0.892 63.991 63.100 -0.002 0.000 0.883 37 P CB 0.194 31.896 31.700 0.003 0.000 0.788 38 D N -0.874 119.524 120.400 -0.004 0.000 2.104 38 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 38 D C 1.942 178.270 176.300 0.047 0.000 0.994 38 D CA 1.646 55.646 54.000 0.001 0.000 0.830 38 D CB -0.310 40.539 40.800 0.082 0.000 0.959 38 D HN 0.013 nan 8.370 nan 0.000 0.452 39 A N 1.508 124.309 122.820 -0.032 0.000 1.908 39 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 39 A C 2.113 179.795 177.584 0.163 0.000 1.181 39 A CA 1.329 53.327 52.037 -0.065 0.000 0.627 39 A CB -0.295 18.429 19.000 -0.461 0.000 0.818 39 A HN 0.032 nan 8.150 nan 0.000 0.445 40 K N -0.061 120.389 120.400 0.083 0.000 2.063 40 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 40 K C 2.052 178.696 176.600 0.074 0.000 1.048 40 K CA 1.762 58.104 56.287 0.091 0.000 0.928 40 K CB -0.364 32.143 32.500 0.013 0.000 0.713 40 K HN 0.653 nan 8.250 nan 0.000 0.442 41 K N -0.124 120.262 120.400 -0.023 0.000 2.009 41 K HA -0.152 4.167 4.320 -0.002 0.000 0.210 41 K C 2.155 178.664 176.600 -0.151 0.000 1.049 41 K CA 1.543 57.746 56.287 -0.140 0.000 0.929 41 K CB -0.211 32.118 32.500 -0.286 0.000 0.714 41 K HN -0.070 nan 8.250 nan 0.000 0.440 42 F N 0.013 119.933 119.950 -0.050 0.000 2.134 42 F HA -0.163 4.363 4.527 -0.002 0.000 0.299 42 F C 2.155 177.876 175.800 -0.130 0.000 1.097 42 F CA 1.217 59.153 58.000 -0.107 0.000 1.264 42 F CB -0.690 38.185 39.000 -0.207 0.000 1.001 42 F HN 0.089 nan 8.300 nan 0.000 0.479 43 Y N -0.174 120.172 120.300 0.077 0.000 2.181 43 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 43 Y C 2.496 178.401 175.900 0.009 0.000 1.146 43 Y CA 1.130 59.226 58.100 -0.007 0.000 1.164 43 Y CB -1.073 37.364 38.460 -0.037 0.000 0.982 43 Y HN 0.017 nan 8.280 nan 0.000 0.515 44 A N -0.038 122.881 122.820 0.165 0.000 1.902 44 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 44 A C 2.255 179.891 177.584 0.088 0.000 1.181 44 A CA 1.841 53.938 52.037 0.100 0.000 0.623 44 A CB -0.986 18.044 19.000 0.050 0.000 0.818 44 A HN 0.466 nan 8.150 nan 0.000 0.443 45 I N -0.627 119.985 120.570 0.069 0.000 2.202 45 I HA -0.180 3.989 4.170 -0.002 0.000 0.242 45 I C 2.388 178.565 176.117 0.101 0.000 1.091 45 I CA 1.725 63.069 61.300 0.074 0.000 1.368 45 I CB -0.730 37.306 38.000 0.060 0.000 1.058 45 I HN 0.224 nan 8.210 nan 0.000 0.410 46 T N -0.232 114.374 114.554 0.087 0.000 2.962 46 T HA -0.103 4.246 4.350 -0.002 0.000 0.270 46 T C 1.802 176.581 174.700 0.133 0.000 1.088 46 T CA 1.540 63.672 62.100 0.053 0.000 1.127 46 T CB -0.233 68.554 68.868 -0.135 0.000 0.883 46 T HN 0.350 nan 8.240 nan 0.000 0.493 47 T N 1.882 116.548 114.554 0.187 0.000 2.978 47 T HA 0.129 4.478 4.350 -0.002 0.000 0.262 47 T C 1.776 176.621 174.700 0.241 0.000 1.063 47 T CA 0.223 62.515 62.100 0.320 0.000 1.140 47 T CB -0.208 68.822 68.868 0.271 0.000 0.886 47 T HN 0.139 nan 8.240 nan 0.000 0.470 48 L N 1.661 122.987 121.223 0.170 0.000 2.141 48 L HA 0.051 4.390 4.340 -0.002 0.000 0.209 48 L C 2.260 179.225 176.870 0.158 0.000 1.094 48 L CA 1.276 56.197 54.840 0.136 0.000 0.763 48 L CB -0.744 41.374 42.059 0.099 0.000 0.908 48 L HN 0.032 nan 8.230 nan 0.000 0.437 49 V N 1.637 121.658 119.914 0.178 0.000 2.233 49 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 49 V C -0.196 176.028 176.094 0.218 0.000 1.050 49 V CA 2.514 64.926 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 -0.053 nan 4.420 nan 0.000 0.229 50 P C 1.429 178.865 177.300 0.227 0.000 1.160 50 P CA 1.766 65.011 63.100 0.242 0.000 0.777 50 P CB 0.088 31.934 31.700 0.244 0.000 0.814 51 A N 0.452 123.391 122.820 0.199 0.000 1.898 51 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 51 A C 2.294 180.017 177.584 0.231 0.000 1.181 51 A CA 1.144 53.290 52.037 0.182 0.000 0.620 51 A CB -1.420 17.655 19.000 0.125 0.000 0.819 51 A HN 0.121 nan 8.150 nan 0.000 0.442 52 I N -0.350 120.332 120.570 0.187 0.000 2.353 52 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 52 I C 2.901 179.126 176.117 0.180 0.000 1.119 52 I CA 0.903 62.297 61.300 0.157 0.000 1.417 52 I CB -0.272 37.817 38.000 0.148 0.000 1.078 52 I HN 0.337 nan 8.210 nan 0.000 0.421 53 A N 0.771 123.731 122.820 0.234 0.000 1.930 53 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 53 A C 2.222 180.006 177.584 0.333 0.000 1.175 53 A CA 1.276 53.485 52.037 0.286 0.000 0.627 53 A CB -0.897 18.302 19.000 0.332 0.000 0.815 53 A HN 0.457 nan 8.150 nan 0.000 0.443 54 F N 2.136 122.177 119.950 0.152 0.000 2.095 54 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 54 F C 2.725 178.588 175.800 0.104 0.000 1.104 54 F CA 2.604 60.673 58.000 0.116 0.000 1.232 54 F CB -0.812 38.227 39.000 0.066 0.000 0.987 54 F HN 0.337 nan 8.300 nan 0.000 0.475 55 T N -1.339 113.227 114.554 0.020 0.000 2.746 55 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 55 T C 1.934 176.535 174.700 -0.164 0.000 1.039 55 T CA 1.631 63.660 62.100 -0.119 0.000 1.142 55 T CB -0.464 68.420 68.868 0.026 0.000 0.866 55 T HN 0.235 nan 8.240 nan 0.000 0.444 56 M N -0.094 119.447 119.600 -0.099 0.000 2.156 56 M HA 0.131 4.610 4.480 -0.002 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 -1.340 31.134 32.600 -0.209 0.000 1.368 56 M HN 0.290 nan 8.290 nan 0.000 0.416 57 Y N 0.477 120.653 120.300 -0.206 0.000 2.224 57 Y HA -0.140 4.409 4.550 -0.002 0.000 0.289 57 Y C 2.448 178.219 175.900 -0.215 0.000 1.146 57 Y CA 1.294 59.280 58.100 -0.190 0.000 1.182 57 Y CB -0.343 38.048 38.460 -0.115 0.000 0.983 57 Y HN 0.118 nan 8.280 nan 0.000 0.524 58 L N -1.328 119.789 121.223 -0.178 0.000 2.056 58 L HA -0.247 4.092 4.340 -0.002 0.000 0.207 58 L C 2.346 179.133 176.870 -0.139 0.000 1.078 58 L CA 1.429 56.121 54.840 -0.246 0.000 0.749 58 L CB -0.390 41.360 42.059 -0.515 0.000 0.901 58 L HN 0.144 nan 8.230 nan 0.000 0.433 59 S N -0.208 115.397 115.700 -0.158 0.000 2.356 59 S HA -0.222 4.247 4.470 -0.002 0.000 0.223 59 S C 1.876 176.475 174.600 -0.002 0.000 1.032 59 S CA 1.692 59.831 58.200 -0.101 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 0.427 119.966 119.600 -0.101 0.000 2.159 60 M HA -0.091 4.387 4.480 -0.002 0.000 0.263 60 M C 2.210 178.520 176.300 0.015 0.000 1.063 60 M CA 1.053 56.304 55.300 -0.082 0.000 1.110 60 M CB -0.487 31.899 32.600 -0.357 0.000 1.374 60 M HN 0.264 nan 8.290 nan 0.000 0.411 61 L N 0.674 121.905 121.223 0.013 0.000 2.083 61 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 61 L C 1.823 178.736 176.870 0.072 0.000 1.083 61 L CA 1.763 56.649 54.840 0.077 0.000 0.752 61 L CB -0.392 41.713 42.059 0.076 0.000 0.899 61 L HN 0.258 nan 8.230 nan 0.000 0.433 62 L N -0.547 120.723 121.223 0.078 0.000 2.599 62 L HA 0.209 4.548 4.340 -0.002 0.000 0.230 62 L C 1.372 178.337 176.870 0.158 0.000 1.141 62 L CA 0.596 55.508 54.840 0.120 0.000 0.877 62 L CB -0.638 41.507 42.059 0.145 0.000 1.009 62 L HN 0.595 nan 8.230 nan 0.000 0.447 63 G N -1.597 107.269 108.800 0.109 0.000 2.144 63 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 63 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 63 G C -0.161 174.639 174.900 -0.166 0.000 0.988 63 G CA -0.496 44.585 45.100 -0.032 0.000 0.659 63 G HN 0.218 nan 8.290 nan 0.000 0.522 64 Y N -0.687 119.604 120.300 -0.014 0.000 2.631 64 Y HA 0.545 5.094 4.550 -0.002 0.000 0.328 64 Y C 1.562 177.360 175.900 -0.171 0.000 1.118 64 Y CA -0.041 58.029 58.100 -0.050 0.000 1.206 64 Y CB 1.480 39.900 38.460 -0.066 0.000 1.337 64 Y HN 0.987 nan 8.280 nan 0.000 0.515 65 G N 0.540 109.216 108.800 -0.207 0.000 2.153 65 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.252 65 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.252 65 G C -0.894 173.675 174.900 -0.550 0.000 0.994 65 G CA 0.238 44.728 45.100 -1.016 0.000 0.698 65 G HN 0.501 nan 8.290 nan 0.000 0.521 66 L N 0.480 121.662 121.223 -0.069 0.000 2.362 66 L HA 0.920 5.259 4.340 -0.002 0.000 0.275 66 L C -0.178 176.763 176.870 0.119 0.000 0.998 66 L CA -0.059 54.733 54.840 -0.080 0.000 0.820 66 L CB 2.466 44.361 42.059 -0.273 0.000 1.270 66 L HN 0.240 nan 8.230 nan 0.000 0.415 67 T N 5.410 120.034 114.554 0.116 0.000 2.933 67 T HA 0.553 4.902 4.350 -0.002 0.000 0.305 67 T C -0.960 173.733 174.700 -0.011 0.000 1.092 67 T CA -0.705 61.448 62.100 0.088 0.000 1.008 67 T CB 0.848 69.793 68.868 0.128 0.000 1.102 67 T HN 0.512 nan 8.240 nan 0.000 0.469 68 M N 4.501 124.076 119.600 -0.042 0.000 2.077 68 M HA 0.366 4.845 4.480 -0.002 0.000 0.348 68 M C -0.582 175.681 176.300 -0.061 0.000 1.252 68 M CA -0.519 54.736 55.300 -0.075 0.000 1.096 68 M CB 0.416 32.964 32.600 -0.087 0.000 1.568 68 M HN 0.279 nan 8.290 nan 0.000 0.456 69 V N 7.316 127.196 119.914 -0.056 0.000 2.370 69 V HA 0.405 4.524 4.120 -0.002 0.000 0.279 69 V C -1.974 174.066 176.094 -0.091 0.000 1.029 69 V CA -1.459 60.844 62.300 0.004 0.000 0.870 69 V CB 1.630 33.541 31.823 0.148 0.000 0.984 69 V HN 0.595 nan 8.190 nan 0.000 0.451 70 P HA 0.512 nan 4.420 nan 0.000 0.287 70 P C -1.109 176.197 177.300 0.009 0.000 1.281 70 P CA -0.023 63.005 63.100 -0.120 0.000 0.781 70 P CB 0.733 32.399 31.700 -0.058 0.000 0.903 71 F N -1.366 118.484 119.950 -0.166 0.000 2.767 71 F HA 0.489 5.015 4.527 -0.002 0.000 0.317 71 F C 0.337 175.955 175.800 -0.302 0.000 1.119 71 F CA -0.235 57.623 58.000 -0.238 0.000 0.971 71 F CB -0.067 38.715 39.000 -0.363 0.000 1.251 71 F HN 0.565 nan 8.300 nan 0.000 0.450 72 G N 0.480 109.336 108.800 0.094 0.000 2.155 72 G HA2 0.257 4.216 3.960 -0.002 0.000 0.257 72 G HA3 0.257 4.216 3.960 -0.002 0.000 0.257 72 G C 1.568 176.493 174.900 0.042 0.000 0.983 72 G CA 1.177 46.382 45.100 0.175 0.000 0.676 72 G HN 3.007 nan 8.290 nan 0.000 0.528 73 G N -1.772 107.019 108.800 -0.015 0.000 2.162 73 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.260 73 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.260 73 G C 0.058 174.897 174.900 -0.102 0.000 0.976 73 G CA 1.206 46.284 45.100 -0.036 0.000 0.655 73 G HN 1.034 nan 8.290 nan 0.000 0.533 74 E N -0.919 119.155 120.200 -0.210 0.000 2.339 74 E HA 0.594 4.943 4.350 -0.002 0.000 0.262 74 E C -0.419 175.981 176.600 -0.332 0.000 0.934 74 E CA -1.007 55.241 56.400 -0.253 0.000 0.802 74 E CB 1.073 30.603 29.700 -0.283 0.000 1.275 74 E HN 0.099 nan 8.360 nan 0.000 0.427 75 Q N 1.225 120.867 119.800 -0.263 0.000 2.563 75 Q HA 0.261 4.599 4.340 -0.002 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 -0.168 28.480 28.738 -0.150 0.000 1.175 75 Q HN 0.281 nan 8.270 nan 0.000 0.540 76 N N 3.971 122.412 118.700 -0.433 0.000 2.488 76 N HA 0.240 4.979 4.740 -0.002 0.000 0.274 76 N C -2.490 172.898 175.510 -0.204 0.000 1.111 76 N CA -1.283 51.534 53.050 -0.389 0.000 0.974 76 N CB 0.716 38.776 38.487 -0.712 0.000 1.089 76 N HN 0.305 nan 8.380 nan 0.000 0.465 77 P HA 0.148 nan 4.420 nan 0.000 0.280 77 P C -0.880 176.336 177.300 -0.140 0.000 1.300 77 P CA 0.055 63.053 63.100 -0.170 0.000 0.785 77 P CB 0.502 32.093 31.700 -0.182 0.000 0.874 78 I N 5.143 125.655 120.570 -0.097 0.000 2.382 78 I HA 0.197 4.365 4.170 -0.002 0.000 0.285 78 I C 0.070 176.215 176.117 0.046 0.000 1.007 78 I CA -1.176 60.141 61.300 0.029 0.000 1.142 78 I CB 0.666 38.744 38.000 0.130 0.000 1.289 78 I HN 0.274 nan 8.210 nan 0.000 0.453 79 Y N 6.358 126.716 120.300 0.097 0.000 2.616 79 Y HA 0.040 4.589 4.550 -0.002 0.000 0.350 79 Y C 1.284 177.200 175.900 0.027 0.000 1.119 79 Y CA -0.253 57.832 58.100 -0.025 0.000 1.467 79 Y CB 0.297 38.681 38.460 -0.128 0.000 1.287 79 Y HN 0.626 nan 8.280 nan 0.000 0.504 80 W N 0.934 122.339 121.300 0.176 0.000 2.678 80 W HA 0.088 4.746 4.660 -0.002 0.000 0.256 80 W C 1.097 177.685 176.519 0.116 0.000 1.280 80 W CA 0.801 58.279 57.345 0.221 0.000 1.345 80 W CB -0.881 28.639 29.460 0.101 0.000 1.118 80 W HN 0.537 nan 8.180 nan 0.000 0.629 81 A N 2.111 124.547 122.820 -0.639 0.000 2.076 81 A HA -0.190 4.128 4.320 -0.002 0.000 0.220 81 A C 2.190 179.454 177.584 -0.534 0.000 1.160 81 A CA 1.563 53.176 52.037 -0.707 0.000 0.653 81 A CB -0.736 17.839 19.000 -0.708 0.000 0.801 81 A HN 0.347 nan 8.150 nan 0.000 0.455 82 R N -1.669 118.421 120.500 -0.684 0.000 2.081 82 R HA -0.175 4.164 4.340 -0.002 0.000 0.235 82 R C 1.844 177.289 176.300 -1.426 0.000 1.131 82 R CA 1.902 57.217 56.100 -1.308 0.000 0.960 82 R CB -0.522 28.716 30.300 -1.770 0.000 0.856 82 R HN 0.707 nan 8.270 nan 0.000 0.436 83 Y N 0.159 120.093 120.300 -0.610 0.000 2.352 83 Y HA -0.056 4.493 4.550 -0.002 0.000 0.292 83 Y C 2.430 178.246 175.900 -0.141 0.000 1.136 83 Y CA 0.780 58.736 58.100 -0.241 0.000 1.227 83 Y CB -0.301 38.149 38.460 -0.016 0.000 0.991 83 Y HN 0.120 nan 8.280 nan 0.000 0.545 84 A N -0.298 122.533 122.820 0.019 0.000 2.014 84 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 84 A C 2.006 179.653 177.584 0.106 0.000 1.163 84 A CA 1.713 53.817 52.037 0.112 0.000 0.652 84 A CB -0.494 18.587 19.000 0.135 0.000 0.808 84 A HN 0.421 nan 8.150 nan 0.000 0.449 85 D N -0.927 119.404 120.400 -0.114 0.000 2.107 85 D HA -0.147 4.492 4.640 -0.002 0.000 0.204 85 D C 1.712 178.071 176.300 0.099 0.000 0.978 85 D CA 1.118 55.088 54.000 -0.051 0.000 0.852 85 D CB -0.312 40.301 40.800 -0.311 0.000 1.008 85 D HN 0.516 nan 8.370 nan 0.000 0.458 86 W N 0.981 122.215 121.300 -0.109 0.000 2.392 86 W HA -0.073 4.586 4.660 -0.001 0.000 0.279 86 W C 2.240 178.658 176.519 -0.169 0.000 1.225 86 W CA -0.065 57.172 57.345 -0.180 0.000 1.233 86 W CB -1.410 27.870 29.460 -0.299 0.000 1.122 86 W HN 0.123 nan 8.180 nan 0.000 0.561 87 L N -0.531 120.680 121.223 -0.021 0.000 2.127 87 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 87 L C 1.797 178.415 176.870 -0.420 0.000 1.089 87 L CA 2.000 56.652 54.840 -0.314 0.000 0.757 87 L CB -0.750 40.929 42.059 -0.634 0.000 0.899 87 L HN -0.182 nan 8.230 nan 0.000 0.434 88 F N -2.140 117.870 119.950 0.100 0.000 2.602 88 F HA 0.108 4.634 4.527 -0.002 0.000 0.284 88 F C 2.435 178.287 175.800 0.087 0.000 1.111 88 F CA 0.803 58.854 58.000 0.085 0.000 1.405 88 F CB -1.213 37.832 39.000 0.075 0.000 1.121 88 F HN 0.054 nan 8.300 nan 0.000 0.603 89 T N -1.545 113.167 114.554 0.264 0.000 2.857 89 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 89 T C 2.199 176.964 174.700 0.108 0.000 1.048 89 T CA 0.945 63.156 62.100 0.184 0.000 1.139 89 T CB -0.729 68.259 68.868 0.200 0.000 0.874 89 T HN 0.127 nan 8.240 nan 0.000 0.455 90 A N 3.511 126.366 122.820 0.057 0.000 1.865 90 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 90 A C 0.813 178.511 177.584 0.189 0.000 1.191 90 A CA 1.501 53.552 52.037 0.022 0.000 0.623 90 A CB -1.581 17.333 19.000 -0.144 0.000 0.826 90 A HN 0.563 nan 8.150 nan 0.000 0.444 91 P HA -0.111 nan 4.420 nan 0.000 0.218 91 P C 1.565 178.946 177.300 0.135 0.000 1.149 91 P CA 0.914 64.101 63.100 0.145 0.000 0.817 91 P CB -0.162 31.611 31.700 0.120 0.000 0.785 92 L N -1.025 120.277 121.223 0.131 0.000 2.093 92 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 92 L C 2.818 179.737 176.870 0.081 0.000 1.085 92 L CA 1.083 55.990 54.840 0.111 0.000 0.755 92 L CB -0.781 41.350 42.059 0.119 0.000 0.904 92 L HN -0.097 nan 8.230 nan 0.000 0.435 93 L N -1.117 120.131 121.223 0.041 0.000 2.141 93 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 93 L C 2.416 179.288 176.870 0.003 0.000 1.094 93 L CA 0.532 55.304 54.840 -0.113 0.000 0.763 93 L CB -0.290 41.664 42.059 -0.175 0.000 0.908 93 L HN 0.224 nan 8.230 nan 0.000 0.437 94 L N -0.708 120.563 121.223 0.081 0.000 2.093 94 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 94 L C 2.295 179.268 176.870 0.171 0.000 1.085 94 L CA 1.445 56.330 54.840 0.076 0.000 0.755 94 L CB -0.829 41.275 42.059 0.075 0.000 0.904 94 L HN 0.169 nan 8.230 nan 0.000 0.435 95 L N -0.687 120.629 121.223 0.155 0.000 2.046 95 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 95 L C 2.139 179.130 176.870 0.202 0.000 1.077 95 L CA 1.724 56.658 54.840 0.156 0.000 0.747 95 L CB -0.838 41.282 42.059 0.103 0.000 0.896 95 L HN 0.260 nan 8.230 nan 0.000 0.432 96 D N -0.454 120.093 120.400 0.245 0.000 2.104 96 D HA -0.207 4.432 4.640 -0.002 0.000 0.194 96 D C 2.288 178.870 176.300 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 40.954 40.800 0.466 0.000 0.959 96 D HN 0.376 nan 8.370 nan 0.000 0.452 97 L N 0.515 122.008 121.223 0.451 0.000 2.093 97 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 97 L C 2.587 179.728 176.870 0.453 0.000 1.085 97 L CA 0.983 56.135 54.840 0.519 0.000 0.755 97 L CB -0.374 42.023 42.059 0.564 0.000 0.904 97 L HN -0.036 nan 8.230 nan 0.000 0.435 98 A N 0.365 123.460 122.820 0.458 0.000 1.877 98 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 98 A C 2.230 179.799 177.584 -0.024 0.000 1.186 98 A CA 1.369 53.507 52.037 0.168 0.000 0.620 98 A CB -0.708 18.438 19.000 0.242 0.000 0.822 98 A HN 0.355 nan 8.150 nan 0.000 0.443 99 L N -1.131 120.150 121.223 0.098 0.000 2.131 99 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 99 L C 2.497 179.492 176.870 0.207 0.000 1.092 99 L CA 0.683 55.564 54.840 0.069 0.000 0.759 99 L CB -0.513 41.494 42.059 -0.088 0.000 0.903 99 L HN 0.363 nan 8.230 nan 0.000 0.435 100 L N 0.057 121.444 121.223 0.274 0.000 2.046 100 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 100 L C 2.110 178.933 176.870 -0.078 0.000 1.077 100 L CA 1.692 56.615 54.840 0.137 0.000 0.747 100 L CB -0.193 41.919 42.059 0.088 0.000 0.896 100 L HN 0.221 nan 8.230 nan 0.000 0.432 101 V N -4.003 115.753 119.914 -0.263 0.000 3.542 101 V HA 0.280 4.399 4.120 -0.002 0.000 0.296 101 V C 0.657 176.550 176.094 -0.335 0.000 1.364 101 V CA 0.434 62.488 62.300 -0.410 0.000 1.118 101 V CB -0.709 30.659 31.823 -0.758 0.000 0.972 101 V HN 0.553 nan 8.190 nan 0.000 0.430 102 D N 0.527 120.791 120.400 -0.228 0.000 2.723 102 D HA -0.161 4.478 4.640 -0.002 0.000 0.236 102 D C 0.498 176.652 176.300 -0.243 0.000 1.138 102 D CA 0.815 54.708 54.000 -0.179 0.000 0.676 102 D CB -1.077 39.645 40.800 -0.129 0.000 1.069 102 D HN 1.182 nan 8.370 nan 0.000 0.430 103 A N 0.545 123.146 122.820 -0.364 0.000 2.475 103 A HA 0.311 4.630 4.320 -0.002 0.000 0.239 103 A C 0.605 178.081 177.584 -0.181 0.000 1.087 103 A CA 0.459 52.255 52.037 -0.402 0.000 0.779 103 A CB 0.377 19.010 19.000 -0.611 0.000 1.036 103 A HN 0.393 nan 8.150 nan 0.000 0.506 104 D N -0.027 120.303 120.400 -0.116 0.000 2.312 104 D HA 0.119 4.758 4.640 -0.002 0.000 0.248 104 D C 0.963 177.259 176.300 -0.008 0.000 1.086 104 D CA -0.205 53.766 54.000 -0.049 0.000 0.948 104 D CB 1.056 41.840 40.800 -0.026 0.000 1.162 104 D HN 0.707 nan 8.370 nan 0.000 0.446 105 Q N 1.202 121.003 119.800 0.001 0.000 2.135 105 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 105 Q C 1.894 177.920 176.000 0.043 0.000 0.981 105 Q CA 1.815 57.630 55.803 0.020 0.000 0.856 105 Q CB -0.267 28.478 28.738 0.013 0.000 0.902 105 Q HN 0.723 nan 8.270 nan 0.000 0.425 106 G N -0.630 108.195 108.800 0.042 0.000 2.418 106 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.217 106 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.217 106 G C 1.336 176.291 174.900 0.092 0.000 1.158 106 G CA 1.289 46.425 45.100 0.059 0.000 0.771 106 G HN 0.356 nan 8.290 nan 0.000 0.545 107 T N 1.424 116.039 114.554 0.101 0.000 2.708 107 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 107 T C 2.394 177.208 174.700 0.189 0.000 1.037 107 T CA 1.071 63.269 62.100 0.163 0.000 1.146 107 T CB -0.177 68.796 68.868 0.175 0.000 0.865 107 T HN 0.253 nan 8.240 nan 0.000 0.435 108 I N 0.783 121.446 120.570 0.156 0.000 2.163 108 I HA -0.147 4.022 4.170 -0.002 0.000 0.243 108 I C 2.463 178.658 176.117 0.130 0.000 1.085 108 I CA 1.109 62.503 61.300 0.157 0.000 1.347 108 I CB -0.435 37.631 38.000 0.110 0.000 1.044 108 I HN 0.199 nan 8.210 nan 0.000 0.408 109 L N 0.782 122.068 121.223 0.104 0.000 2.012 109 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 109 L C 2.804 179.739 176.870 0.108 0.000 1.073 109 L CA 1.916 56.811 54.840 0.090 0.000 0.748 109 L CB -0.394 41.707 42.059 0.070 0.000 0.891 109 L HN 0.274 nan 8.230 nan 0.000 0.431 110 A N -0.325 122.575 122.820 0.134 0.000 1.933 110 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 110 A C 2.176 179.902 177.584 0.238 0.000 1.175 110 A CA 1.532 53.675 52.037 0.175 0.000 0.628 110 A CB -0.645 18.492 19.000 0.227 0.000 0.814 110 A HN 0.495 nan 8.150 nan 0.000 0.444 111 L N -0.676 120.673 121.223 0.210 0.000 2.072 111 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 111 L C 2.510 179.470 176.870 0.150 0.000 1.079 111 L CA 0.984 55.928 54.840 0.173 0.000 0.752 111 L CB -0.342 41.774 42.059 0.094 0.000 0.906 111 L HN 0.258 nan 8.230 nan 0.000 0.436 112 V N -0.171 119.821 119.914 0.131 0.000 2.515 112 V HA -0.175 3.944 4.120 -0.002 0.000 0.250 112 V C 2.537 178.689 176.094 0.096 0.000 1.058 112 V CA 1.810 64.177 62.300 0.111 0.000 1.064 112 V CB -1.092 30.791 31.823 0.100 0.000 0.675 112 V HN 0.570 nan 8.190 nan 0.000 0.461 113 G N -0.267 108.590 108.800 0.096 0.000 2.402 113 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.216 113 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.216 113 G C 1.760 176.701 174.900 0.068 0.000 1.162 113 G CA 0.908 46.049 45.100 0.068 0.000 0.777 113 G HN 0.586 nan 8.290 nan 0.000 0.539 114 A N 1.067 123.953 122.820 0.111 0.000 1.972 114 A HA 0.309 4.628 4.320 -0.002 0.000 0.219 114 A C 2.753 180.408 177.584 0.117 0.000 1.169 114 A CA 2.106 54.218 52.037 0.124 0.000 0.635 114 A CB -0.612 18.571 19.000 0.306 0.000 0.810 114 A HN 0.716 nan 8.150 nan 0.000 0.446 115 A N -0.470 122.425 122.820 0.125 0.000 1.930 115 A HA 0.182 4.501 4.320 -0.002 0.000 0.217 115 A C 2.374 179.992 177.584 0.056 0.000 1.175 115 A CA 1.723 53.826 52.037 0.110 0.000 0.627 115 A CB -1.267 17.812 19.000 0.133 0.000 0.815 115 A HN 0.677 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 -0.002 0.000 0.217 116 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 116 G C 1.510 176.418 174.900 0.013 0.000 1.158 116 G CA 1.147 46.255 45.100 0.014 0.000 0.771 116 G HN 0.478 nan 8.290 nan 0.000 0.545 117 I N 0.290 120.875 120.570 0.024 0.000 2.252 117 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 117 I C 2.762 178.894 176.117 0.026 0.000 1.102 117 I CA 1.199 62.513 61.300 0.023 0.000 1.385 117 I CB -0.224 37.787 38.000 0.018 0.000 1.064 117 I HN 0.242 nan 8.210 nan 0.000 0.414 118 M N 0.937 120.553 119.600 0.027 0.000 2.065 118 M HA -0.241 4.238 4.480 -0.002 0.000 0.259 118 M C 2.210 178.526 176.300 0.027 0.000 1.069 118 M CA 2.081 57.387 55.300 0.011 0.000 1.110 118 M CB 0.023 32.631 32.600 0.013 0.000 1.328 118 M HN 0.075 nan 8.290 nan 0.000 0.405 119 I N 0.146 120.747 120.570 0.052 0.000 2.439 119 I HA -0.085 4.084 4.170 -0.002 0.000 0.251 119 I C 2.632 178.797 176.117 0.081 0.000 1.139 119 I CA 1.365 62.751 61.300 0.143 0.000 1.438 119 I CB -2.293 35.785 38.000 0.130 0.000 1.085 119 I HN 0.438 nan 8.210 nan 0.000 0.427 120 G N 1.516 110.319 108.800 0.006 0.000 2.453 120 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.215 120 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.215 120 G C 1.715 176.543 174.900 -0.121 0.000 1.201 120 G CA 1.829 46.892 45.100 -0.061 0.000 0.784 120 G HN 0.454 nan 8.290 nan 0.000 0.545 121 T N -0.937 113.592 114.554 -0.042 0.000 2.881 121 T HA 0.080 4.429 4.350 -0.002 0.000 0.270 121 T C 2.401 177.072 174.700 -0.048 0.000 1.068 121 T CA 1.574 63.678 62.100 0.007 0.000 1.131 121 T CB -0.540 68.485 68.868 0.262 0.000 0.871 121 T HN 0.283 nan 8.240 nan 0.000 0.479 122 G N 1.571 110.346 108.800 -0.041 0.000 2.421 122 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.216 122 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.216 122 G C 1.425 176.219 174.900 -0.175 0.000 1.171 122 G CA 0.928 46.009 45.100 -0.031 0.000 0.775 122 G HN 0.471 nan 8.290 nan 0.000 0.543 123 L N 0.854 121.789 121.223 -0.479 0.000 2.056 123 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 123 L C 2.933 179.540 176.870 -0.440 0.000 1.078 123 L CA 1.348 55.691 54.840 -0.828 0.000 0.749 123 L CB -0.555 41.093 42.059 -0.685 0.000 0.901 123 L HN 0.078 nan 8.230 nan 0.000 0.433 124 V N 0.208 119.852 119.914 -0.450 0.000 2.392 124 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 124 V C 2.575 178.353 176.094 -0.528 0.000 1.059 124 V CA 1.864 63.794 62.300 -0.617 0.000 1.051 124 V CB -1.654 29.495 31.823 -1.122 0.000 0.658 124 V HN 0.646 nan 8.190 nan 0.000 0.455 125 G N -0.685 107.941 108.800 -0.289 0.000 2.403 125 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.216 125 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.216 125 G C 1.663 176.716 174.900 0.255 0.000 1.154 125 G CA 0.782 45.941 45.100 0.099 0.000 0.784 125 G HN 0.616 nan 8.290 nan 0.000 0.538 126 A N 0.042 123.046 122.820 0.306 0.000 2.119 126 A HA 0.297 4.616 4.320 -0.002 0.000 0.217 126 A C 2.165 179.799 177.584 0.083 0.000 1.153 126 A CA 0.718 52.949 52.037 0.323 0.000 0.692 126 A CB -0.160 19.069 19.000 0.382 0.000 0.799 126 A HN 0.369 nan 8.150 nan 0.000 0.458 127 L N -1.056 120.152 121.223 -0.024 0.000 2.556 127 L HA 0.079 4.418 4.340 -0.002 0.000 0.226 127 L C 0.427 177.276 176.870 -0.035 0.000 1.089 127 L CA -0.140 54.671 54.840 -0.048 0.000 0.864 127 L CB -0.221 41.757 42.059 -0.135 0.000 1.067 127 L HN 0.069 nan 8.230 nan 0.000 0.477 128 T N 0.794 115.323 114.554 -0.041 0.000 2.946 128 T HA -0.020 4.329 4.350 -0.002 0.000 0.311 128 T C 1.145 175.863 174.700 0.031 0.000 1.063 128 T CA 0.402 62.517 62.100 0.024 0.000 1.139 128 T CB 1.096 70.050 68.868 0.143 0.000 0.994 128 T HN 0.206 nan 8.240 nan 0.000 0.547 129 K N 1.245 121.696 120.400 0.086 0.000 2.323 129 K HA 0.124 4.443 4.320 -0.002 0.000 0.197 129 K C 0.341 177.006 176.600 0.109 0.000 1.043 129 K CA 0.202 56.555 56.287 0.111 0.000 0.997 129 K CB 0.484 33.042 32.500 0.095 0.000 0.807 129 K HN 0.314 nan 8.250 nan 0.000 0.497 130 V N 3.069 123.056 119.914 0.123 0.000 2.387 130 V HA -0.060 4.058 4.120 -0.002 0.000 0.260 130 V C 0.897 177.037 176.094 0.076 0.000 1.054 130 V CA -0.119 62.223 62.300 0.070 0.000 0.967 130 V CB -0.078 31.742 31.823 -0.005 0.000 1.036 130 V HN 0.208 nan 8.190 nan 0.000 0.481 131 Y N 4.884 125.155 120.300 -0.049 0.000 1.997 131 Y HA -0.367 4.182 4.550 -0.002 0.000 0.265 131 Y C 2.757 178.633 175.900 -0.040 0.000 1.193 131 Y CA 2.381 60.421 58.100 -0.100 0.000 1.106 131 Y CB -0.690 37.800 38.460 0.051 0.000 0.940 131 Y HN 0.747 nan 8.280 nan 0.000 0.494 132 S N -0.933 114.886 115.700 0.198 0.000 2.383 132 S HA -0.251 4.218 4.470 -0.002 0.000 0.229 132 S C 1.904 176.699 174.600 0.325 0.000 1.030 132 S CA 1.571 59.899 58.200 0.213 0.000 1.002 132 S CB -1.221 61.986 63.200 0.010 0.000 0.829 132 S HN 0.449 nan 8.310 nan 0.000 0.467 133 Y N 2.276 122.694 120.300 0.197 0.000 2.421 133 Y HA 0.191 4.740 4.550 -0.002 0.000 0.292 133 Y C 2.568 178.622 175.900 0.257 0.000 1.136 133 Y CA -0.061 58.147 58.100 0.180 0.000 1.255 133 Y CB -0.705 37.866 38.460 0.185 0.000 0.991 133 Y HN 0.280 nan 8.280 nan 0.000 0.552 134 R N -1.133 119.553 120.500 0.309 0.000 2.120 134 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 134 R C 1.621 178.068 176.300 0.244 0.000 1.123 134 R CA 1.503 57.724 56.100 0.202 0.000 0.975 134 R CB -0.503 29.683 30.300 -0.190 0.000 0.866 134 R HN 0.245 nan 8.270 nan 0.000 0.446 135 F N -0.560 119.629 119.950 0.399 0.000 2.512 135 F HA -0.031 4.495 4.527 -0.002 0.000 0.296 135 F C 2.155 178.176 175.800 0.369 0.000 1.110 135 F CA 0.355 58.583 58.000 0.379 0.000 1.446 135 F CB -0.226 38.896 39.000 0.203 0.000 1.092 135 F HN -0.241 nan 8.300 nan 0.000 0.554 136 V N -1.516 118.627 119.914 0.381 0.000 2.379 136 V HA -0.271 3.848 4.120 -0.002 0.000 0.245 136 V C 1.956 178.046 176.094 -0.006 0.000 1.044 136 V CA 1.561 63.928 62.300 0.111 0.000 1.036 136 V CB -0.739 31.022 31.823 -0.103 0.000 0.664 136 V HN 0.391 nan 8.190 nan 0.000 0.453 137 W N -1.205 120.175 121.300 0.133 0.000 2.418 137 W HA -0.118 4.541 4.660 -0.002 0.000 0.292 137 W C 2.426 178.937 176.519 -0.014 0.000 1.213 137 W CA 0.909 58.273 57.345 0.033 0.000 1.283 137 W CB -0.513 28.957 29.460 0.018 0.000 1.119 137 W HN 0.369 nan 8.180 nan 0.000 0.542 138 W N 1.393 122.715 121.300 0.038 0.000 2.335 138 W HA -0.242 4.417 4.660 -0.002 0.000 0.311 138 W C 2.326 178.810 176.519 -0.057 0.000 1.213 138 W CA 3.016 60.227 57.345 -0.222 0.000 1.274 138 W CB -0.741 28.567 29.460 -0.253 0.000 1.148 138 W HN -0.135 nan 8.180 nan 0.000 0.498 139 A N 0.664 123.536 122.820 0.087 0.000 1.883 139 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 139 A C 2.053 179.490 177.584 -0.245 0.000 1.186 139 A CA 2.252 54.190 52.037 -0.165 0.000 0.624 139 A CB -1.098 17.973 19.000 0.117 0.000 0.822 139 A HN 0.431 nan 8.150 nan 0.000 0.444 140 I N -0.847 119.644 120.570 -0.131 0.000 2.315 140 I HA -0.194 3.974 4.170 -0.002 0.000 0.248 140 I C 2.795 178.841 176.117 -0.119 0.000 1.117 140 I CA 1.459 62.693 61.300 -0.109 0.000 1.404 140 I CB -0.329 37.634 38.000 -0.063 0.000 1.071 140 I HN 0.412 nan 8.210 nan 0.000 0.419 141 S N 0.257 115.869 115.700 -0.147 0.000 2.368 141 S HA -0.172 4.297 4.470 -0.002 0.000 0.225 141 S C 2.058 176.517 174.600 -0.234 0.000 1.030 141 S CA 2.166 60.270 58.200 -0.159 0.000 0.999 141 S CB -0.279 62.809 63.200 -0.186 0.000 0.844 141 S HN 0.418 nan 8.310 nan 0.000 0.459 142 T N 1.826 116.121 114.554 -0.432 0.000 2.821 142 T HA 0.099 4.447 4.350 -0.002 0.000 0.267 142 T C 2.041 176.612 174.700 -0.215 0.000 1.046 142 T CA 1.119 62.972 62.100 -0.412 0.000 1.139 142 T CB -0.556 67.858 68.868 -0.758 0.000 0.871 142 T HN 0.503 nan 8.240 nan 0.000 0.454 143 A N 1.394 124.098 122.820 -0.193 0.000 1.933 143 A HA 0.175 4.494 4.320 -0.002 0.000 0.218 143 A C 2.600 180.171 177.584 -0.022 0.000 1.175 143 A CA 1.709 53.688 52.037 -0.097 0.000 0.628 143 A CB -0.939 18.001 19.000 -0.100 0.000 0.814 143 A HN 0.500 nan 8.150 nan 0.000 0.444 144 A N -0.673 122.133 122.820 -0.024 0.000 1.898 144 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 144 A C 2.252 179.910 177.584 0.123 0.000 1.181 144 A CA 1.706 53.774 52.037 0.052 0.000 0.620 144 A CB -0.506 18.508 19.000 0.023 0.000 0.819 144 A HN 0.601 nan 8.150 nan 0.000 0.442 145 M N -0.374 119.263 119.600 0.061 0.000 2.117 145 M HA -0.080 4.399 4.480 -0.002 0.000 0.262 145 M C 1.769 178.131 176.300 0.103 0.000 1.065 145 M CA 1.570 56.934 55.300 0.107 0.000 1.114 145 M CB -0.295 32.348 32.600 0.071 0.000 1.361 145 M HN 0.407 nan 8.290 nan 0.000 0.408 146 L N -0.691 120.576 121.223 0.073 0.000 2.131 146 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 146 L C 2.547 179.495 176.870 0.130 0.000 1.092 146 L CA 1.210 56.099 54.840 0.081 0.000 0.759 146 L CB -1.019 41.069 42.059 0.047 0.000 0.903 146 L HN 0.394 nan 8.230 nan 0.000 0.435 147 Y N 0.988 121.307 120.300 0.032 0.000 2.163 147 Y HA -0.214 4.335 4.550 -0.002 0.000 0.288 147 Y C 2.367 178.323 175.900 0.095 0.000 1.136 147 Y CA 1.312 59.439 58.100 0.046 0.000 1.147 147 Y CB -0.243 38.219 38.460 0.003 0.000 0.987 147 Y HN -0.021 nan 8.280 nan 0.000 0.509 148 I N 0.039 120.557 120.570 -0.086 0.000 2.127 148 I HA -0.367 3.802 4.170 -0.002 0.000 0.241 148 I C 2.407 178.380 176.117 -0.240 0.000 1.075 148 I CA 1.710 62.884 61.300 -0.209 0.000 1.334 148 I CB -0.608 37.378 38.000 -0.024 0.000 1.040 148 I HN 0.273 nan 8.210 nan 0.000 0.405 149 L N -0.668 120.487 121.223 -0.114 0.000 2.083 149 L HA -0.253 4.086 4.340 -0.002 0.000 0.209 149 L C 2.710 179.586 176.870 0.010 0.000 1.083 149 L CA 1.460 56.242 54.840 -0.097 0.000 0.752 149 L CB -0.807 41.232 42.059 -0.033 0.000 0.899 149 L HN 0.264 nan 8.230 nan 0.000 0.433 150 Y N 0.466 120.741 120.300 -0.041 0.000 2.145 150 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 150 Y C 2.459 178.429 175.900 0.117 0.000 1.145 150 Y CA 1.715 59.886 58.100 0.118 0.000 1.148 150 Y CB -0.226 38.257 38.460 0.039 0.000 0.981 150 Y HN -0.181 nan 8.280 nan 0.000 0.507 151 V N -0.157 119.750 119.914 -0.011 0.000 2.343 151 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 151 V C 2.310 178.314 176.094 -0.150 0.000 1.051 151 V CA 1.759 63.996 62.300 -0.105 0.000 1.036 151 V CB -0.783 30.839 31.823 -0.334 0.000 0.654 151 V HN 0.367 nan 8.190 nan 0.000 0.451 152 L N -1.341 119.709 121.223 -0.288 0.000 2.093 152 L HA -0.109 4.229 4.340 -0.002 0.000 0.208 152 L C 2.033 178.908 176.870 0.008 0.000 1.085 152 L CA 1.945 56.599 54.840 -0.310 0.000 0.755 152 L CB -0.731 41.112 42.059 -0.358 0.000 0.904 152 L HN 0.371 nan 8.230 nan 0.000 0.435 153 F N -2.134 117.714 119.950 -0.171 0.000 2.219 153 F HA -0.103 4.423 4.527 -0.002 0.000 0.294 153 F C 1.952 177.541 175.800 -0.352 0.000 1.086 153 F CA 1.083 58.929 58.000 -0.257 0.000 1.330 153 F CB 0.000 38.794 39.000 -0.344 0.000 1.047 153 F HN -0.026 nan 8.300 nan 0.000 0.495 154 F N -0.364 119.476 119.950 -0.184 0.000 2.317 154 F HA 0.223 4.749 4.527 -0.002 0.000 0.290 154 F C 2.460 178.187 175.800 -0.121 0.000 1.075 154 F CA 1.070 58.916 58.000 -0.257 0.000 1.380 154 F CB -1.139 37.539 39.000 -0.536 0.000 1.093 154 F HN -0.049 nan 8.300 nan 0.000 0.524 155 G N -0.109 108.783 108.800 0.152 0.000 2.547 155 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.214 155 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.214 155 G C 1.516 176.547 174.900 0.218 0.000 1.254 155 G CA 0.499 45.719 45.100 0.199 0.000 0.817 155 G HN 0.100 nan 8.290 nan 0.000 0.551 156 F N 1.762 121.685 119.950 -0.045 0.000 2.043 156 F HA -0.124 4.402 4.527 -0.002 0.000 0.297 156 F C 3.213 178.893 175.800 -0.201 0.000 1.121 156 F CA 1.703 59.611 58.000 -0.153 0.000 1.199 156 F CB -1.240 37.726 39.000 -0.056 0.000 0.968 156 F HN 0.070 nan 8.300 nan 0.000 0.478 157 T N -1.140 113.580 114.554 0.277 0.000 2.721 157 T HA -0.274 4.074 4.350 -0.002 0.000 0.268 157 T C 2.309 176.999 174.700 -0.017 0.000 1.038 157 T CA 1.721 63.952 62.100 0.219 0.000 1.145 157 T CB -0.642 68.154 68.868 -0.120 0.000 0.858 157 T HN 0.280 nan 8.240 nan 0.000 0.459 158 S N 0.247 115.918 115.700 -0.048 0.000 2.368 158 S HA -0.036 4.433 4.470 -0.002 0.000 0.224 158 S C 2.024 176.572 174.600 -0.085 0.000 1.029 158 S CA 1.173 59.338 58.200 -0.058 0.000 0.988 158 S CB -0.164 63.025 63.200 -0.020 0.000 0.838 158 S HN 0.441 nan 8.310 nan 0.000 0.462 159 K N 0.226 120.546 120.400 -0.133 0.000 2.366 159 K HA 0.208 4.527 4.320 -0.002 0.000 0.198 159 K C 1.783 178.251 176.600 -0.221 0.000 1.044 159 K CA 0.678 56.855 56.287 -0.184 0.000 0.973 159 K CB -0.211 32.134 32.500 -0.257 0.000 0.767 159 K HN 0.398 nan 8.250 nan 0.000 0.475 160 A N 0.873 123.536 122.820 -0.261 0.000 2.209 160 A HA -0.061 4.258 4.320 -0.002 0.000 0.212 160 A C 1.234 178.751 177.584 -0.112 0.000 1.158 160 A CA 0.910 52.798 52.037 -0.247 0.000 0.742 160 A CB -0.070 18.765 19.000 -0.275 0.000 0.790 160 A HN 0.191 nan 8.150 nan 0.000 0.472 161 E N 0.138 120.283 120.200 -0.093 0.000 2.481 161 E HA -0.042 4.307 4.350 -0.002 0.000 0.195 161 E C 1.721 178.285 176.600 -0.059 0.000 1.047 161 E CA 1.000 57.364 56.400 -0.061 0.000 0.867 161 E CB -0.155 29.513 29.700 -0.053 0.000 0.858 161 E HN 0.738 nan 8.360 nan 0.000 0.513 162 S N -0.866 114.788 115.700 -0.076 0.000 2.556 162 S HA 0.172 4.641 4.470 -0.002 0.000 0.216 162 S C 1.029 175.592 174.600 -0.061 0.000 0.970 162 S CA -0.252 57.910 58.200 -0.065 0.000 0.912 162 S CB 0.222 63.377 63.200 -0.073 0.000 0.790 162 S HN -0.074 nan 8.310 nan 0.000 0.504 163 M N 1.805 121.364 119.600 -0.069 0.000 2.513 163 M HA 0.512 4.991 4.480 -0.002 0.000 0.291 163 M C 0.485 176.761 176.300 -0.039 0.000 1.190 163 M CA -0.475 54.791 55.300 -0.057 0.000 0.960 163 M CB 0.251 32.807 32.600 -0.073 0.000 1.517 163 M HN 0.044 nan 8.290 nan 0.000 0.499 164 R N 1.690 122.172 120.500 -0.029 0.000 2.582 164 R HA 0.199 4.538 4.340 -0.002 0.000 0.271 164 R C -1.489 174.798 176.300 -0.022 0.000 1.078 164 R CA -1.441 54.645 56.100 -0.023 0.000 1.127 164 R CB -0.222 30.067 30.300 -0.019 0.000 1.038 164 R HN 0.390 nan 8.270 nan 0.000 0.500 165 P HA -0.241 nan 4.420 nan 0.000 0.217 165 P C 0.929 178.218 177.300 -0.018 0.000 1.151 165 P CA 1.393 64.481 63.100 -0.019 0.000 0.849 165 P CB 0.392 32.080 31.700 -0.020 0.000 0.787 166 E N 0.633 120.820 120.200 -0.021 0.000 2.077 166 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 166 E C 1.904 178.491 176.600 -0.023 0.000 0.989 166 E CA 1.371 57.756 56.400 -0.024 0.000 0.800 166 E CB -1.355 28.328 29.700 -0.027 0.000 0.746 166 E HN 0.053 nan 8.360 nan 0.000 0.452 167 V N 0.827 120.729 119.914 -0.020 0.000 2.379 167 V HA -0.108 4.011 4.120 -0.002 0.000 0.245 167 V C 2.442 178.545 176.094 0.015 0.000 1.044 167 V CA 1.587 63.875 62.300 -0.020 0.000 1.036 167 V CB -0.915 30.890 31.823 -0.030 0.000 0.664 167 V HN 0.442 nan 8.190 nan 0.000 0.453 168 A N 0.945 123.774 122.820 0.015 0.000 1.898 168 A HA -0.188 4.130 4.320 -0.002 0.000 0.216 168 A C 2.531 180.160 177.584 0.075 0.000 1.181 168 A CA 2.173 54.245 52.037 0.059 0.000 0.620 168 A CB -0.701 18.309 19.000 0.018 0.000 0.819 168 A HN 0.666 nan 8.150 nan 0.000 0.442 169 S N -1.236 114.474 115.700 0.017 0.000 2.406 169 S HA -0.106 4.362 4.470 -0.002 0.000 0.228 169 S C 1.761 176.344 174.600 -0.029 0.000 1.020 169 S CA 1.723 59.915 58.200 -0.013 0.000 0.965 169 S CB -0.910 62.275 63.200 -0.025 0.000 0.798 169 S HN 0.453 nan 8.310 nan 0.000 0.488 170 T N 1.675 116.218 114.554 -0.019 0.000 2.857 170 T HA 0.109 4.457 4.350 -0.002 0.000 0.266 170 T C 1.236 175.908 174.700 -0.046 0.000 1.048 170 T CA 1.104 63.169 62.100 -0.058 0.000 1.139 170 T CB -0.469 68.351 68.868 -0.080 0.000 0.874 170 T HN 0.492 nan 8.240 nan 0.000 0.455 171 F N 3.434 123.317 119.950 -0.112 0.000 2.146 171 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 171 F C 2.234 177.987 175.800 -0.077 0.000 1.096 171 F CA 1.188 59.137 58.000 -0.085 0.000 1.275 171 F CB -0.378 38.593 39.000 -0.049 0.000 1.008 171 F HN 0.078 nan 8.300 nan 0.000 0.480 172 K N 0.210 120.438 120.400 -0.286 0.000 2.044 172 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 172 K C 1.821 178.226 176.600 -0.326 0.000 1.049 172 K CA 2.242 58.308 56.287 -0.369 0.000 0.927 172 K CB -1.316 31.088 32.500 -0.159 0.000 0.713 172 K HN 0.277 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 -0.002 0.000 0.246 173 V C 2.563 178.527 176.094 -0.218 0.000 1.047 173 V CA 1.699 63.890 62.300 -0.181 0.000 1.015 173 V CB -0.515 31.222 31.823 -0.144 0.000 0.642 173 V HN 0.298 nan 8.190 nan 0.000 0.446 174 L N -0.348 120.703 121.223 -0.288 0.000 2.046 174 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 174 L C 2.756 179.509 176.870 -0.196 0.000 1.077 174 L CA 1.822 56.478 54.840 -0.307 0.000 0.747 174 L CB -0.684 41.121 42.059 -0.424 0.000 0.896 174 L HN 0.291 nan 8.230 nan 0.000 0.432 175 R N 0.838 121.080 120.500 -0.429 0.000 2.073 175 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 175 R C 1.975 178.128 176.300 -0.244 0.000 1.134 175 R CA 2.126 57.944 56.100 -0.470 0.000 0.952 175 R CB -0.320 29.427 30.300 -0.922 0.000 0.850 175 R HN 0.500 nan 8.270 nan 0.000 0.433 176 N N -0.383 118.193 118.700 -0.206 0.000 2.043 176 N HA -0.162 4.577 4.740 -0.002 0.000 0.193 176 N C 1.839 177.323 175.510 -0.043 0.000 1.037 176 N CA 1.518 54.509 53.050 -0.097 0.000 0.851 176 N CB -0.061 38.374 38.487 -0.086 0.000 1.027 176 N HN 0.023 nan 8.380 nan 0.000 0.422 177 V N 1.153 121.053 119.914 -0.024 0.000 2.392 177 V HA -0.225 3.894 4.120 -0.002 0.000 0.249 177 V C 2.171 178.341 176.094 0.126 0.000 1.059 177 V CA 1.739 64.076 62.300 0.061 0.000 1.051 177 V CB -0.806 31.069 31.823 0.086 0.000 0.658 177 V HN 0.420 nan 8.190 nan 0.000 0.455 178 T N -0.176 114.418 114.554 0.067 0.000 2.737 178 T HA -0.132 4.217 4.350 -0.002 0.000 0.265 178 T C 1.982 176.628 174.700 -0.091 0.000 1.038 178 T CA 1.559 63.635 62.100 -0.039 0.000 1.144 178 T CB -0.205 68.479 68.868 -0.307 0.000 0.866 178 T HN 0.282 nan 8.240 nan 0.000 0.434 179 V N 1.434 121.286 119.914 -0.103 0.000 2.332 179 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 179 V C 2.671 178.802 176.094 0.061 0.000 1.055 179 V CA 1.404 63.673 62.300 -0.051 0.000 1.038 179 V CB -0.716 31.063 31.823 -0.073 0.000 0.651 179 V HN 0.311 nan 8.190 nan 0.000 0.450 180 V N -0.366 119.589 119.914 0.068 0.000 2.307 180 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 180 V C 2.261 178.453 176.094 0.163 0.000 1.045 180 V CA 1.938 64.291 62.300 0.089 0.000 1.024 180 V CB -0.519 31.341 31.823 0.061 0.000 0.651 180 V HN 0.419 nan 8.190 nan 0.000 0.449 181 L N -1.838 119.531 121.223 0.244 0.000 2.027 181 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 181 L C 2.507 179.675 176.870 0.496 0.000 1.074 181 L CA 1.785 56.824 54.840 0.332 0.000 0.745 181 L CB -0.631 41.669 42.059 0.402 0.000 0.898 181 L HN 0.378 nan 8.230 nan 0.000 0.433 182 W N 0.349 121.764 121.300 0.191 0.000 2.342 182 W HA -0.146 4.513 4.660 -0.002 0.000 0.297 182 W C 2.870 179.498 176.519 0.181 0.000 1.213 182 W CA 1.100 58.535 57.345 0.151 0.000 1.251 182 W CB -0.986 28.460 29.460 -0.023 0.000 1.136 182 W HN 0.025 nan 8.180 nan 0.000 0.526 183 S N -0.171 115.735 115.700 0.343 0.000 2.419 183 S HA -0.095 4.374 4.470 -0.002 0.000 0.233 183 S C 1.987 176.710 174.600 0.205 0.000 1.016 183 S CA 1.206 59.537 58.200 0.218 0.000 0.974 183 S CB -0.550 62.732 63.200 0.136 0.000 0.786 183 S HN 0.255 nan 8.310 nan 0.000 0.492 184 A N 0.137 123.076 122.820 0.199 0.000 1.970 184 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 184 A C 1.712 179.355 177.584 0.098 0.000 1.170 184 A CA 0.737 52.831 52.037 0.095 0.000 0.645 184 A CB -0.708 18.285 19.000 -0.012 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 2.114 185 Y HA -0.163 4.386 4.550 -0.002 0.000 0.282 185 Y C 0.073 176.168 175.900 0.325 0.000 1.165 185 Y CA 2.282 60.495 58.100 0.189 0.000 1.148 185 Y CB -1.379 37.050 38.460 -0.050 0.000 0.972 185 Y HN 0.349 nan 8.280 nan 0.000 0.504 186 P HA -0.127 nan 4.420 nan 0.000 0.218 186 P C 1.653 179.375 177.300 0.703 0.000 1.149 186 P CA 1.676 65.121 63.100 0.574 0.000 0.817 186 P CB -0.006 31.883 31.700 0.315 0.000 0.785 187 V N 0.242 120.415 119.914 0.432 0.000 2.379 187 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 187 V C 2.875 179.105 176.094 0.226 0.000 1.044 187 V CA 1.495 63.978 62.300 0.305 0.000 1.036 187 V CB -1.100 30.827 31.823 0.174 0.000 0.664 187 V HN -0.061 nan 8.190 nan 0.000 0.453 188 V N -1.234 118.774 119.914 0.156 0.000 2.343 188 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 188 V C 2.002 178.197 176.094 0.168 0.000 1.051 188 V CA 2.279 64.564 62.300 -0.025 0.000 1.036 188 V CB -0.738 30.826 31.823 -0.432 0.000 0.654 188 V HN 0.749 nan 8.190 nan 0.000 0.451 189 W N 0.142 121.606 121.300 0.272 0.000 2.355 189 W HA -0.201 4.458 4.660 -0.002 0.000 0.309 189 W C 2.241 178.881 176.519 0.202 0.000 1.206 189 W CA 1.675 59.256 57.345 0.394 0.000 1.284 189 W CB -0.231 29.582 29.460 0.588 0.000 1.145 189 W HN 0.176 nan 8.180 nan 0.000 0.502 190 L N 1.350 122.896 121.223 0.539 0.000 2.042 190 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 190 L C 2.181 179.128 176.870 0.129 0.000 1.076 190 L CA 2.315 57.279 54.840 0.207 0.000 0.749 190 L CB -0.871 41.156 42.059 -0.054 0.000 0.893 190 L HN 0.309 nan 8.230 nan 0.000 0.432 191 I N -4.079 116.549 120.570 0.097 0.000 3.883 191 I HA 0.369 4.538 4.170 -0.002 0.000 0.326 191 I C 1.196 177.331 176.117 0.029 0.000 1.283 191 I CA 0.164 61.494 61.300 0.050 0.000 1.161 191 I CB -0.751 37.264 38.000 0.025 0.000 1.012 191 I HN 0.107 nan 8.210 nan 0.000 0.421 192 G N 0.856 109.664 108.800 0.013 0.000 2.574 192 G HA2 0.214 4.173 3.960 -0.002 0.000 0.248 192 G HA3 0.214 4.173 3.960 -0.002 0.000 0.248 192 G C 0.578 175.463 174.900 -0.025 0.000 1.422 192 G CA 0.107 45.200 45.100 -0.012 0.000 1.051 192 G HN 0.150 nan 8.290 nan 0.000 0.560 193 S N -0.239 115.453 115.700 -0.012 0.000 2.399 193 S HA -0.083 4.385 4.470 -0.002 0.000 0.231 193 S C 2.101 176.666 174.600 -0.060 0.000 1.022 193 S CA 1.636 59.834 58.200 -0.004 0.000 0.983 193 S CB -0.150 63.070 63.200 0.033 0.000 0.803 193 S HN 0.570 nan 8.310 nan 0.000 0.480 194 E N 0.685 120.693 120.200 -0.319 0.000 2.285 194 E HA 0.159 4.508 4.350 -0.002 0.000 0.194 194 E C 1.514 177.555 176.600 -0.931 0.000 0.997 194 E CA 0.692 56.646 56.400 -0.743 0.000 0.845 194 E CB -0.218 28.529 29.700 -1.587 0.000 0.782 194 E HN 0.473 nan 8.360 nan 0.000 0.491 195 G N -0.273 108.205 108.800 -0.537 0.000 3.434 195 G HA2 0.367 4.326 3.960 -0.002 0.000 0.197 195 G HA3 0.367 4.326 3.960 -0.002 0.000 0.197 195 G C 1.102 176.161 174.900 0.265 0.000 1.559 195 G CA 0.012 45.016 45.100 -0.160 0.000 0.852 195 G HN 0.171 nan 8.290 nan 0.000 0.682 196 A N -0.750 122.265 122.820 0.325 0.000 2.131 196 A HA 0.317 4.636 4.320 -0.002 0.000 0.220 196 A C 2.097 179.819 177.584 0.229 0.000 1.158 196 A CA 1.985 54.192 52.037 0.284 0.000 0.665 196 A CB -1.073 18.004 19.000 0.130 0.000 0.795 196 A HN 2.312 nan 8.150 nan 0.000 0.460 197 G N -1.224 107.671 108.800 0.158 0.000 2.221 197 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.265 197 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.265 197 G C 0.627 175.570 174.900 0.072 0.000 1.041 197 G CA 0.613 45.777 45.100 0.107 0.000 0.807 197 G HN 0.509 nan 8.290 nan 0.000 0.502 198 I N -0.860 119.744 120.570 0.057 0.000 2.296 198 I HA 0.013 4.182 4.170 -0.002 0.000 0.242 198 I C 1.391 177.519 176.117 0.019 0.000 1.087 198 I CA 0.666 61.987 61.300 0.035 0.000 1.393 198 I CB -0.165 37.850 38.000 0.025 0.000 1.093 198 I HN 0.072 nan 8.210 nan 0.000 0.421 199 V N 4.101 124.021 119.914 0.009 0.000 2.461 199 V HA 0.168 4.287 4.120 -0.002 0.000 0.275 199 V C -1.914 174.184 176.094 0.007 0.000 1.047 199 V CA -1.508 60.788 62.300 -0.005 0.000 0.955 199 V CB 0.369 32.172 31.823 -0.034 0.000 0.988 199 V HN 0.126 nan 8.190 nan 0.000 0.471 200 P HA 0.011 nan 4.420 nan 0.000 0.270 200 P C 0.777 178.107 177.300 0.050 0.000 1.223 200 P CA -0.333 62.786 63.100 0.033 0.000 0.785 200 P CB 1.133 32.856 31.700 0.038 0.000 0.923 201 L N 2.759 124.028 121.223 0.076 0.000 2.042 201 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 201 L C 2.306 179.272 176.870 0.160 0.000 1.076 201 L CA 2.162 57.079 54.840 0.129 0.000 0.749 201 L CB -1.473 40.674 42.059 0.146 0.000 0.893 201 L HN 0.485 nan 8.230 nan 0.000 0.432 202 N N 0.134 118.929 118.700 0.159 0.000 2.069 202 N HA -0.267 4.472 4.740 -0.002 0.000 0.191 202 N C 1.944 177.563 175.510 0.181 0.000 1.031 202 N CA 2.506 55.693 53.050 0.228 0.000 0.852 202 N CB -0.829 37.782 38.487 0.206 0.000 1.018 202 N HN 0.521 nan 8.380 nan 0.000 0.423 203 I N 1.254 121.866 120.570 0.070 0.000 2.252 203 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 203 I C 2.787 178.826 176.117 -0.131 0.000 1.102 203 I CA 1.137 62.402 61.300 -0.058 0.000 1.385 203 I CB -0.358 37.615 38.000 -0.045 0.000 1.064 203 I HN 0.285 nan 8.210 nan 0.000 0.414 204 E N 0.882 121.047 120.200 -0.058 0.000 2.085 204 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 204 E C 1.982 178.553 176.600 -0.047 0.000 0.994 204 E CA 1.991 58.331 56.400 -0.101 0.000 0.801 204 E CB 0.046 29.750 29.700 0.007 0.000 0.743 204 E HN 0.372 nan 8.360 nan 0.000 0.453 205 T N 1.545 116.153 114.554 0.089 0.000 2.821 205 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 205 T C 1.756 176.467 174.700 0.018 0.000 1.046 205 T CA 1.144 63.349 62.100 0.175 0.000 1.139 205 T CB -0.275 68.734 68.868 0.234 0.000 0.871 205 T HN 0.215 nan 8.240 nan 0.000 0.454 206 L N 1.157 122.187 121.223 -0.321 0.000 2.046 206 L HA 0.038 4.376 4.340 -0.002 0.000 0.208 206 L C 2.056 178.675 176.870 -0.418 0.000 1.077 206 L CA 1.667 56.043 54.840 -0.773 0.000 0.747 206 L CB -0.857 40.440 42.059 -1.271 0.000 0.896 206 L HN 0.227 nan 8.230 nan 0.000 0.432 207 L N -1.651 119.375 121.223 -0.329 0.000 2.056 207 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 207 L C 2.464 179.209 176.870 -0.208 0.000 1.078 207 L CA 1.070 55.727 54.840 -0.306 0.000 0.749 207 L CB -0.705 41.118 42.059 -0.393 0.000 0.901 207 L HN 0.212 nan 8.230 nan 0.000 0.433 208 F N 0.514 120.422 119.950 -0.070 0.000 2.186 208 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 208 F C 2.540 178.417 175.800 0.128 0.000 1.090 208 F CA 1.469 59.483 58.000 0.023 0.000 1.307 208 F CB -0.659 38.438 39.000 0.162 0.000 1.019 208 F HN 0.148 nan 8.300 nan 0.000 0.489 209 M N -1.230 118.554 119.600 0.305 0.000 2.175 209 M HA -0.075 4.404 4.480 -0.002 0.000 0.264 209 M C 1.681 178.046 176.300 0.109 0.000 1.063 209 M CA 1.783 57.229 55.300 0.244 0.000 1.119 209 M CB -1.167 31.528 32.600 0.159 0.000 1.377 209 M HN -0.133 nan 8.290 nan 0.000 0.415 210 V N 1.158 121.083 119.914 0.019 0.000 2.427 210 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 210 V C 2.568 178.686 176.094 0.040 0.000 1.051 210 V CA 1.710 64.003 62.300 -0.011 0.000 1.048 210 V CB -0.808 30.962 31.823 -0.089 0.000 0.666 210 V HN 0.577 nan 8.190 nan 0.000 0.456 211 L N -0.532 120.712 121.223 0.035 0.000 2.044 211 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 211 L C 2.414 179.432 176.870 0.246 0.000 1.075 211 L CA 1.400 56.271 54.840 0.052 0.000 0.747 211 L CB -0.708 41.179 42.059 -0.286 0.000 0.903 211 L HN 0.305 nan 8.230 nan 0.000 0.435 212 D N -0.053 120.545 120.400 0.331 0.000 2.084 212 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 212 D C 2.337 178.794 176.300 0.261 0.000 0.990 212 D CA 1.258 55.489 54.000 0.385 0.000 0.826 212 D CB -0.253 40.855 40.800 0.514 0.000 0.971 212 D HN 0.071 nan 8.370 nan 0.000 0.453 213 V N 1.007 121.029 119.914 0.180 0.000 2.332 213 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 213 V C 2.523 178.717 176.094 0.166 0.000 1.055 213 V CA 1.731 64.109 62.300 0.130 0.000 1.038 213 V CB -0.522 31.337 31.823 0.060 0.000 0.651 213 V HN 0.125 nan 8.190 nan 0.000 0.450 214 S N 0.184 115.982 115.700 0.164 0.000 2.383 214 S HA -0.074 4.395 4.470 -0.002 0.000 0.227 214 S C 2.081 176.831 174.600 0.251 0.000 1.026 214 S CA 1.272 59.579 58.200 0.178 0.000 0.981 214 S CB -0.365 62.920 63.200 0.141 0.000 0.818 214 S HN 0.650 nan 8.310 nan 0.000 0.472 215 A N 0.809 123.794 122.820 0.275 0.000 2.167 215 A HA 0.091 4.410 4.320 -0.002 0.000 0.214 215 A C 1.919 179.678 177.584 0.292 0.000 1.151 215 A CA 0.835 53.066 52.037 0.323 0.000 0.735 215 A CB -0.022 19.159 19.000 0.302 0.000 0.802 215 A HN 0.388 nan 8.150 nan 0.000 0.467 216 K N -1.294 119.275 120.400 0.282 0.000 2.324 216 K HA 0.161 4.480 4.320 -0.002 0.000 0.222 216 K C 1.711 178.558 176.600 0.411 0.000 1.107 216 K CA 0.823 57.283 56.287 0.289 0.000 0.873 216 K CB -0.105 32.548 32.500 0.254 0.000 1.270 216 K HN 0.130 nan 8.250 nan 0.000 0.456 217 V N 1.356 121.486 119.914 0.360 0.000 2.453 217 V HA -0.122 3.996 4.120 -0.002 0.000 0.247 217 V C 2.277 178.617 176.094 0.410 0.000 1.048 217 V CA 2.246 64.790 62.300 0.407 0.000 1.049 217 V CB -0.805 31.128 31.823 0.184 0.000 0.672 217 V HN 0.548 nan 8.190 nan 0.000 0.457 218 G N -0.731 108.251 108.800 0.302 0.000 2.402 218 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.216 218 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.216 218 G C 1.552 176.606 174.900 0.257 0.000 1.162 218 G CA 0.879 46.124 45.100 0.241 0.000 0.777 218 G HN 0.471 nan 8.290 nan 0.000 0.539 219 F N 2.428 122.473 119.950 0.160 0.000 2.134 219 F HA 0.063 4.589 4.527 -0.002 0.000 0.299 219 F C 2.513 178.353 175.800 0.067 0.000 1.097 219 F CA 1.602 59.670 58.000 0.113 0.000 1.264 219 F CB -0.454 38.631 39.000 0.141 0.000 1.001 219 F HN 0.104 nan 8.300 nan 0.000 0.479 220 G N 0.783 109.842 108.800 0.431 0.000 2.404 220 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.215 220 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.215 220 G C 1.794 176.659 174.900 -0.059 0.000 1.174 220 G CA 1.002 46.138 45.100 0.061 0.000 0.780 220 G HN 0.426 nan 8.290 nan 0.000 0.537 221 L N 0.195 121.592 121.223 0.290 0.000 2.043 221 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 221 L C 2.887 179.801 176.870 0.074 0.000 1.075 221 L CA 0.939 55.952 54.840 0.287 0.000 0.752 221 L CB -0.439 41.807 42.059 0.312 0.000 0.891 221 L HN 0.225 nan 8.230 nan 0.000 0.432 222 I N -0.660 119.902 120.570 -0.013 0.000 2.179 222 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 222 I C 2.505 178.508 176.117 -0.191 0.000 1.088 222 I CA 1.109 62.345 61.300 -0.107 0.000 1.357 222 I CB -0.272 37.623 38.000 -0.175 0.000 1.051 222 I HN 0.225 nan 8.210 nan 0.000 0.409 223 L N 0.915 121.956 121.223 -0.304 0.000 2.027 223 L HA -0.123 4.216 4.340 -0.002 0.000 0.206 223 L C 2.203 178.868 176.870 -0.341 0.000 1.074 223 L CA 1.827 56.451 54.840 -0.360 0.000 0.745 223 L CB -0.471 41.343 42.059 -0.409 0.000 0.898 223 L HN 0.121 nan 8.230 nan 0.000 0.433 224 L N -0.060 120.947 121.223 -0.360 0.000 2.376 224 L HA -0.079 4.260 4.340 -0.002 0.000 0.219 224 L C 2.348 179.128 176.870 -0.150 0.000 1.133 224 L CA 0.979 55.552 54.840 -0.445 0.000 0.816 224 L CB -0.546 41.160 42.059 -0.588 0.000 0.933 224 L HN 0.436 nan 8.230 nan 0.000 0.449 225 R N -0.256 120.213 120.500 -0.053 0.000 2.334 225 R HA 0.114 4.453 4.340 -0.002 0.000 0.216 225 R C 0.743 177.063 176.300 0.033 0.000 0.905 225 R CA 0.046 56.175 56.100 0.048 0.000 1.064 225 R CB -0.070 30.278 30.300 0.079 0.000 1.046 225 R HN 0.221 nan 8.270 nan 0.000 0.508 226 S N 1.102 116.787 115.700 -0.024 0.000 2.646 226 S HA 0.257 4.726 4.470 -0.002 0.000 0.276 226 S C 0.801 175.449 174.600 0.081 0.000 1.222 226 S CA -1.102 57.088 58.200 -0.016 0.000 1.014 226 S CB 1.578 64.723 63.200 -0.091 0.000 0.991 226 S HN 0.412 nan 8.310 nan 0.000 0.533 227 R N 0.499 121.042 120.500 0.072 0.000 2.310 227 R HA 0.242 4.581 4.340 -0.002 0.000 0.202 227 R C 1.302 177.717 176.300 0.193 0.000 0.933 227 R CA 0.623 56.803 56.100 0.132 0.000 1.054 227 R CB -0.920 29.323 30.300 -0.096 0.000 0.985 227 R HN 0.689 nan 8.270 nan 0.000 0.489 228 A N 2.271 125.123 122.820 0.054 0.000 2.167 228 A HA 0.034 4.353 4.320 -0.002 0.000 0.214 228 A C 2.056 179.589 177.584 -0.085 0.000 1.151 228 A CA 0.425 52.450 52.037 -0.020 0.000 0.735 228 A CB -0.426 18.515 19.000 -0.098 0.000 0.802 228 A HN 0.512 nan 8.150 nan 0.000 0.467 229 I N -4.839 115.656 120.570 -0.126 0.000 3.564 229 I HA 0.251 4.420 4.170 -0.002 0.000 0.294 229 I C -0.305 175.795 176.117 -0.030 0.000 1.289 229 I CA -0.280 60.815 61.300 -0.341 0.000 1.325 229 I CB -0.225 37.462 38.000 -0.521 0.000 1.039 229 I HN 0.010 nan 8.210 nan 0.000 0.474 230 F N 2.615 122.584 119.950 0.032 0.000 2.396 230 F HA 0.623 5.149 4.527 -0.002 0.000 0.343 230 F C 1.554 177.401 175.800 0.078 0.000 1.104 230 F CA -0.421 57.624 58.000 0.075 0.000 1.161 230 F CB 0.737 39.762 39.000 0.041 0.000 1.146 230 F HN -0.056 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.933 108.800 0.221 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 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