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 2hia_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 E N 4.411 124.658 120.200 0.077 0.000 2.491 2 E HA 0.230 4.582 4.350 0.003 0.000 0.250 2 E C -1.633 175.018 176.600 0.085 0.000 1.061 2 E CA 0.382 56.816 56.400 0.058 0.000 0.942 2 E CB 0.441 30.213 29.700 0.120 0.000 0.957 2 E HN 0.495 nan 8.360 nan 0.000 0.480 3 L N 5.248 126.469 121.223 -0.002 0.000 2.341 3 L HA 0.424 4.766 4.340 0.003 0.000 0.278 3 L C -0.885 175.922 176.870 -0.105 0.000 1.005 3 L CA -0.976 53.877 54.840 0.022 0.000 0.818 3 L CB 1.173 43.222 42.059 -0.016 0.000 1.259 3 L HN 0.557 nan 8.230 nan 0.000 0.418 4 W N 4.386 125.654 121.300 -0.052 0.000 2.391 4 W HA 0.562 5.223 4.660 0.001 0.000 0.311 4 W C -0.684 175.732 176.519 -0.172 0.000 1.087 4 W CA -0.234 57.048 57.345 -0.106 0.000 1.209 4 W CB 1.127 30.506 29.460 -0.134 0.000 1.273 4 W HN 0.173 nan 8.180 nan 0.000 0.482 5 L N 5.012 126.226 121.223 -0.015 0.000 2.280 5 L HA 0.552 4.894 4.340 0.003 0.000 0.287 5 L C -0.410 176.403 176.870 -0.095 0.000 1.023 5 L CA -1.075 53.718 54.840 -0.079 0.000 0.819 5 L CB 0.629 42.639 42.059 -0.082 0.000 1.212 5 L HN 0.012 nan 8.230 nan 0.000 0.420 6 V N 3.703 123.490 119.914 -0.212 0.000 2.384 6 V HA 0.402 4.524 4.120 0.003 0.000 0.287 6 V C 0.244 176.264 176.094 -0.122 0.000 1.020 6 V CA -0.671 61.502 62.300 -0.212 0.000 0.850 6 V CB 1.789 33.303 31.823 -0.516 0.000 0.987 6 V HN 0.695 nan 8.190 nan 0.000 0.436 7 R N 2.691 123.142 120.500 -0.081 0.000 2.390 7 R HA 0.310 4.652 4.340 0.003 0.000 0.291 7 R C 0.225 176.453 176.300 -0.119 0.000 1.070 7 R CA -0.623 55.410 56.100 -0.112 0.000 1.014 7 R CB 0.603 30.819 30.300 -0.140 0.000 1.007 7 R HN 1.011 nan 8.270 nan 0.000 0.466 8 H N 1.105 120.149 119.070 -0.044 0.000 2.983 8 H HA 0.143 4.701 4.556 0.004 0.000 0.361 8 H C 0.411 175.761 175.328 0.037 0.000 1.145 8 H CA 0.135 56.184 56.048 0.002 0.000 1.404 8 H CB 0.344 30.076 29.762 -0.050 0.000 1.356 8 H HN 0.698 nan 8.280 nan 0.000 0.612 9 G N 0.936 109.836 108.800 0.166 0.000 2.636 9 G HA2 0.053 4.015 3.960 0.003 0.000 0.246 9 G HA3 0.053 4.015 3.960 0.003 0.000 0.246 9 G C -0.466 174.561 174.900 0.211 0.000 1.216 9 G CA -0.393 44.773 45.100 0.109 0.000 0.854 9 G HN 0.983 nan 8.290 nan 0.000 0.572 10 E N -0.639 119.625 120.200 0.107 0.000 2.568 10 E HA 0.107 4.459 4.350 0.003 0.000 0.262 10 E C 0.644 177.345 176.600 0.169 0.000 0.961 10 E CA 0.575 57.054 56.400 0.133 0.000 0.945 10 E CB 0.268 30.014 29.700 0.077 0.000 0.924 10 E HN 0.531 nan 8.360 nan 0.000 0.467 11 T N 1.227 115.898 114.554 0.195 0.000 2.905 11 T HA 0.221 4.573 4.350 0.003 0.000 0.283 11 T C 0.889 175.660 174.700 0.118 0.000 1.031 11 T CA -0.701 61.466 62.100 0.113 0.000 1.002 11 T CB 1.041 69.952 68.868 0.071 0.000 1.200 11 T HN 0.494 nan 8.240 nan 0.000 0.560 12 L N -0.165 121.100 121.223 0.070 0.000 2.017 12 L HA 0.124 4.466 4.340 0.003 0.000 0.208 12 L C 2.157 179.205 176.870 0.298 0.000 1.073 12 L CA 1.764 56.688 54.840 0.140 0.000 0.745 12 L CB -0.896 41.224 42.059 0.102 0.000 0.894 12 L HN 0.771 nan 8.230 nan 0.000 0.432 13 W N 0.533 121.865 121.300 0.054 0.000 2.341 13 W HA -0.173 4.489 4.660 0.003 0.000 0.283 13 W C 2.406 178.956 176.519 0.052 0.000 1.215 13 W CA 1.449 58.824 57.345 0.050 0.000 1.211 13 W CB -1.549 27.944 29.460 0.055 0.000 1.131 13 W HN 0.379 nan 8.180 nan 0.000 0.552 14 N N -0.554 118.328 118.700 0.303 0.000 2.244 14 N HA -0.120 4.622 4.740 0.003 0.000 0.183 14 N C 1.808 177.386 175.510 0.114 0.000 1.016 14 N CA 1.076 54.240 53.050 0.190 0.000 0.866 14 N CB -0.248 38.353 38.487 0.191 0.000 0.980 14 N HN 0.103 nan 8.380 nan 0.000 0.430 15 R N 0.885 121.460 120.500 0.125 0.000 2.073 15 R HA 0.030 4.372 4.340 0.003 0.000 0.229 15 R C 1.033 177.373 176.300 0.067 0.000 1.120 15 R CA 0.837 56.987 56.100 0.082 0.000 0.967 15 R CB 0.048 30.399 30.300 0.085 0.000 0.862 15 R HN 0.302 nan 8.270 nan 0.000 0.436 16 E N 0.080 120.338 120.200 0.095 0.000 2.494 16 E HA 0.032 4.384 4.350 0.003 0.000 0.193 16 E C 0.432 177.041 176.600 0.015 0.000 1.074 16 E CA 0.425 56.859 56.400 0.057 0.000 0.867 16 E CB 0.454 30.200 29.700 0.076 0.000 0.924 16 E HN 0.480 nan 8.360 nan 0.000 0.502 17 G N 2.641 111.450 108.800 0.014 0.000 2.366 17 G HA2 -0.332 3.630 3.960 0.003 0.000 0.299 17 G HA3 -0.332 3.630 3.960 0.003 0.000 0.299 17 G C -0.019 174.857 174.900 -0.040 0.000 1.020 17 G CA 0.442 45.525 45.100 -0.030 0.000 1.026 17 G HN 0.162 nan 8.290 nan 0.000 0.512 18 R N -0.875 119.576 120.500 -0.082 0.000 2.532 18 R HA 0.503 4.845 4.340 0.003 0.000 0.295 18 R C 0.939 177.131 176.300 -0.180 0.000 0.968 18 R CA -1.023 54.930 56.100 -0.245 0.000 0.916 18 R CB 1.015 30.926 30.300 -0.648 0.000 1.124 18 R HN 0.254 nan 8.270 nan 0.000 0.463 19 L N 4.180 125.223 121.223 -0.299 0.000 2.534 19 L HA 0.026 4.368 4.340 0.003 0.000 0.271 19 L C -0.354 176.450 176.870 -0.110 0.000 1.178 19 L CA 0.143 54.716 54.840 -0.444 0.000 0.907 19 L CB 0.068 41.576 42.059 -0.918 0.000 1.164 19 L HN 0.302 nan 8.230 nan 0.000 0.482 20 L N 4.028 125.395 121.223 0.239 0.000 2.372 20 L HA 0.653 4.995 4.340 0.003 0.000 0.273 20 L C 0.105 177.346 176.870 0.618 0.000 0.989 20 L CA 0.267 55.436 54.840 0.548 0.000 0.841 20 L CB 1.389 43.761 42.059 0.523 0.000 1.225 20 L HN 0.529 nan 8.230 nan 0.000 0.414 21 G N 2.994 112.174 108.800 0.633 0.000 2.542 21 G HA2 0.055 4.017 3.960 0.003 0.000 0.208 21 G HA3 0.055 4.017 3.960 0.003 0.000 0.208 21 G C -0.170 174.995 174.900 0.443 0.000 1.976 21 G CA 0.087 45.440 45.100 0.422 0.000 0.722 21 G HN 0.581 nan 8.290 nan 0.000 0.798 22 W N 2.339 123.714 121.300 0.126 0.000 3.197 22 W HA 0.364 5.026 4.660 0.003 0.000 0.274 22 W C 0.683 177.218 176.519 0.025 0.000 1.297 22 W CA -0.575 56.772 57.345 0.003 0.000 1.662 22 W CB -0.776 28.617 29.460 -0.111 0.000 1.106 22 W HN -0.028 nan 8.180 nan 0.000 0.663 23 T N 1.444 116.195 114.554 0.329 0.000 2.908 23 T HA -0.094 4.258 4.350 0.003 0.000 0.301 23 T C 0.054 174.754 174.700 -0.001 0.000 1.019 23 T CA 0.356 62.548 62.100 0.153 0.000 1.152 23 T CB 0.735 69.711 68.868 0.180 0.000 0.966 23 T HN -0.187 nan 8.240 nan 0.000 0.540 24 D N 3.591 123.954 120.400 -0.062 0.000 2.896 24 D HA 0.217 4.859 4.640 0.003 0.000 0.240 24 D C 0.209 176.411 176.300 -0.163 0.000 1.193 24 D CA -0.210 53.731 54.000 -0.099 0.000 0.983 24 D CB -0.318 40.434 40.800 -0.080 0.000 1.074 24 D HN 0.438 nan 8.370 nan 0.000 0.496 25 L N 2.144 123.222 121.223 -0.242 0.000 2.461 25 L HA 0.258 4.600 4.340 0.003 0.000 0.272 25 L C -1.686 175.069 176.870 -0.191 0.000 1.197 25 L CA -1.135 53.523 54.840 -0.304 0.000 0.836 25 L CB 0.757 42.548 42.059 -0.447 0.000 1.105 25 L HN 0.123 nan 8.230 nan 0.000 0.477 26 P HA 0.268 nan 4.420 nan 0.000 0.280 26 P C -0.856 176.402 177.300 -0.069 0.000 1.272 26 P CA -0.712 62.328 63.100 -0.099 0.000 0.819 26 P CB 1.177 32.828 31.700 -0.082 0.000 1.122 27 L N 0.488 121.693 121.223 -0.031 0.000 2.452 27 L HA 0.239 4.581 4.340 0.003 0.000 0.267 27 L C 1.596 178.470 176.870 0.007 0.000 1.188 27 L CA -0.216 54.631 54.840 0.013 0.000 0.821 27 L CB 0.073 42.150 42.059 0.031 0.000 1.102 27 L HN 0.493 nan 8.230 nan 0.000 0.470 28 T N -1.392 113.178 114.554 0.027 0.000 2.810 28 T HA 0.382 4.734 4.350 0.003 0.000 0.277 28 T C 1.136 175.849 174.700 0.021 0.000 0.973 28 T CA -0.185 61.928 62.100 0.021 0.000 0.949 28 T CB 1.337 70.226 68.868 0.035 0.000 1.075 28 T HN 0.619 nan 8.240 nan 0.000 0.537 29 A N 0.068 122.898 122.820 0.017 0.000 1.908 29 A HA -0.075 4.247 4.320 0.003 0.000 0.218 29 A C 2.247 179.843 177.584 0.021 0.000 1.181 29 A CA 2.007 54.053 52.037 0.015 0.000 0.627 29 A CB -1.208 17.800 19.000 0.012 0.000 0.818 29 A HN 0.945 nan 8.150 nan 0.000 0.445 30 E N 0.144 120.359 120.200 0.026 0.000 2.150 30 E HA -0.023 4.329 4.350 0.003 0.000 0.193 30 E C 1.929 178.549 176.600 0.035 0.000 0.985 30 E CA 1.382 57.799 56.400 0.028 0.000 0.814 30 E CB -0.796 28.922 29.700 0.029 0.000 0.752 30 E HN 0.402 nan 8.360 nan 0.000 0.466 31 G N 0.423 109.250 108.800 0.043 0.000 2.422 31 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 31 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 31 G C 1.421 176.352 174.900 0.051 0.000 1.146 31 G CA 0.744 45.880 45.100 0.059 0.000 0.769 31 G HN 0.330 nan 8.290 nan 0.000 0.547 32 E N 0.502 120.723 120.200 0.035 0.000 2.106 32 E HA -0.010 4.342 4.350 0.003 0.000 0.192 32 E C 2.940 179.556 176.600 0.026 0.000 0.984 32 E CA 0.646 57.062 56.400 0.026 0.000 0.806 32 E CB -0.136 29.571 29.700 0.013 0.000 0.750 32 E HN 0.407 nan 8.360 nan 0.000 0.458 33 A N 1.464 124.299 122.820 0.025 0.000 1.902 33 A HA -0.251 4.071 4.320 0.003 0.000 0.217 33 A C 2.064 179.666 177.584 0.030 0.000 1.181 33 A CA 1.363 53.414 52.037 0.023 0.000 0.623 33 A CB -0.421 18.591 19.000 0.020 0.000 0.818 33 A HN 0.182 nan 8.150 nan 0.000 0.443 34 Q N -0.598 119.224 119.800 0.035 0.000 2.084 34 Q HA -0.099 4.243 4.340 0.003 0.000 0.202 34 Q C 2.430 178.463 176.000 0.055 0.000 0.978 34 Q CA 1.390 57.217 55.803 0.040 0.000 0.844 34 Q CB -0.407 28.354 28.738 0.038 0.000 0.898 34 Q HN 0.676 nan 8.270 nan 0.000 0.426 35 A N 1.325 124.181 122.820 0.061 0.000 1.933 35 A HA -0.180 4.142 4.320 0.003 0.000 0.218 35 A C 2.013 179.641 177.584 0.073 0.000 1.175 35 A CA 1.189 53.273 52.037 0.079 0.000 0.628 35 A CB -0.354 18.682 19.000 0.060 0.000 0.814 35 A HN 0.184 nan 8.150 nan 0.000 0.444 36 R N -0.851 119.677 120.500 0.047 0.000 2.115 36 R HA -0.008 4.334 4.340 0.003 0.000 0.230 36 R C 2.196 178.520 176.300 0.040 0.000 1.111 36 R CA 1.010 57.132 56.100 0.036 0.000 0.976 36 R CB -0.221 30.091 30.300 0.020 0.000 0.870 36 R HN 0.468 nan 8.270 nan 0.000 0.445 37 R N 0.435 120.961 120.500 0.043 0.000 2.237 37 R HA -0.022 4.320 4.340 0.003 0.000 0.219 37 R C 1.984 178.314 176.300 0.051 0.000 1.080 37 R CA 0.701 56.824 56.100 0.039 0.000 0.995 37 R CB -0.069 30.252 30.300 0.034 0.000 0.875 37 R HN 0.220 nan 8.270 nan 0.000 0.462 38 L N 0.536 121.806 121.223 0.079 0.000 2.313 38 L HA -0.017 4.325 4.340 0.003 0.000 0.214 38 L C 1.040 177.982 176.870 0.119 0.000 1.119 38 L CA 0.454 55.358 54.840 0.106 0.000 0.809 38 L CB -0.161 41.997 42.059 0.164 0.000 0.933 38 L HN 0.002 nan 8.230 nan 0.000 0.449 39 K N 0.580 121.038 120.400 0.095 0.000 2.436 39 K HA 0.148 4.470 4.320 0.003 0.000 0.282 39 K C 1.097 177.702 176.600 0.009 0.000 1.044 39 K CA 0.890 57.210 56.287 0.056 0.000 1.028 39 K CB 0.297 32.805 32.500 0.013 0.000 0.919 39 K HN 0.210 nan 8.250 nan 0.000 0.474 40 G N 2.628 111.415 108.800 -0.021 0.000 2.253 40 G HA2 -0.364 3.598 3.960 0.003 0.000 0.251 40 G HA3 -0.364 3.598 3.960 0.003 0.000 0.251 40 G C 0.781 175.660 174.900 -0.034 0.000 0.998 40 G CA 0.420 45.494 45.100 -0.043 0.000 0.621 40 G HN 0.759 nan 8.290 nan 0.000 0.524 41 A N -0.335 122.477 122.820 -0.014 0.000 2.081 41 A HA 0.706 5.028 4.320 0.003 0.000 0.214 41 A C 1.130 178.648 177.584 -0.111 0.000 1.158 41 A CA 0.849 52.867 52.037 -0.032 0.000 0.724 41 A CB 0.087 19.088 19.000 0.001 0.000 0.826 41 A HN 0.636 nan 8.150 nan 0.000 0.463 42 L N 0.978 122.137 121.223 -0.106 0.000 2.334 42 L HA 0.391 4.733 4.340 0.003 0.000 0.275 42 L C -2.388 174.347 176.870 -0.225 0.000 1.036 42 L CA -2.356 52.305 54.840 -0.299 0.000 0.807 42 L CB 1.220 43.198 42.059 -0.136 0.000 1.231 42 L HN 0.010 nan 8.230 nan 0.000 0.438 43 P HA 0.060 nan 4.420 nan 0.000 0.268 43 P C -0.470 176.825 177.300 -0.007 0.000 1.205 43 P CA -0.250 62.721 63.100 -0.216 0.000 0.771 43 P CB 0.617 32.156 31.700 -0.268 0.000 0.858 44 S N 2.203 117.900 115.700 -0.006 0.000 4.069 44 S HA 0.163 4.635 4.470 0.003 0.000 0.192 44 S C 0.661 175.327 174.600 0.109 0.000 1.441 44 S CA -0.270 57.936 58.200 0.010 0.000 0.994 44 S CB -1.196 61.916 63.200 -0.145 0.000 1.456 44 S HN 0.271 nan 8.310 nan 0.000 0.458 45 L N 1.491 122.840 121.223 0.211 0.000 2.454 45 L HA 0.417 4.759 4.340 0.003 0.000 0.256 45 L C -2.105 174.890 176.870 0.209 0.000 1.136 45 L CA -2.589 52.353 54.840 0.170 0.000 0.804 45 L CB -0.267 41.889 42.059 0.162 0.000 1.181 45 L HN 0.073 nan 8.230 nan 0.000 0.469 46 P HA 0.112 nan 4.420 nan 0.000 0.266 46 P C -1.186 176.111 177.300 -0.004 0.000 1.195 46 P CA 0.026 63.151 63.100 0.042 0.000 0.768 46 P CB 0.725 32.441 31.700 0.027 0.000 0.838 47 A N 2.696 125.446 122.820 -0.116 0.000 2.355 47 A HA 0.815 5.137 4.320 0.003 0.000 0.324 47 A C -1.209 176.135 177.584 -0.400 0.000 1.117 47 A CA -0.380 51.608 52.037 -0.082 0.000 0.785 47 A CB 0.665 19.783 19.000 0.197 0.000 1.254 47 A HN 0.378 nan 8.150 nan 0.000 0.453 48 F N 0.168 120.274 119.950 0.260 0.000 2.576 48 F HA 0.752 5.280 4.527 0.003 0.000 0.313 48 F C 0.486 176.453 175.800 0.277 0.000 1.078 48 F CA -0.307 57.877 58.000 0.307 0.000 0.921 48 F CB 2.638 41.864 39.000 0.376 0.000 1.232 48 F HN 0.560 nan 8.300 nan 0.000 0.459 49 S N 0.584 116.523 115.700 0.398 0.000 2.556 49 S HA 0.539 5.011 4.470 0.003 0.000 0.271 49 S C -0.783 173.914 174.600 0.162 0.000 1.135 49 S CA -0.637 57.720 58.200 0.261 0.000 0.858 49 S CB 1.529 64.828 63.200 0.166 0.000 1.114 49 S HN 0.843 nan 8.310 nan 0.000 0.468 50 S N 1.424 117.198 115.700 0.124 0.000 2.584 50 S HA 0.135 4.607 4.470 0.003 0.000 0.270 50 S C 0.752 175.383 174.600 0.052 0.000 1.346 50 S CA 0.450 58.709 58.200 0.098 0.000 1.018 50 S CB 0.315 63.684 63.200 0.282 0.000 0.899 50 S HN 0.787 nan 8.310 nan 0.000 0.542 51 D N 2.419 122.803 120.400 -0.025 0.000 2.339 51 D HA 0.061 4.703 4.640 0.003 0.000 0.217 51 D C 0.527 176.780 176.300 -0.078 0.000 1.050 51 D CA -0.071 53.890 54.000 -0.065 0.000 0.856 51 D CB -0.488 40.244 40.800 -0.114 0.000 0.922 51 D HN 0.457 nan 8.370 nan 0.000 0.518 52 L N 0.897 122.090 121.223 -0.050 0.000 2.456 52 L HA -0.006 4.336 4.340 0.003 0.000 0.272 52 L C 1.766 178.621 176.870 -0.025 0.000 1.189 52 L CA -0.638 54.173 54.840 -0.048 0.000 0.846 52 L CB 0.892 42.959 42.059 0.012 0.000 1.111 52 L HN -0.074 nan 8.230 nan 0.000 0.475 53 L N 3.884 125.072 121.223 -0.059 0.000 2.013 53 L HA -0.240 4.102 4.340 0.003 0.000 0.212 53 L C 2.783 179.618 176.870 -0.058 0.000 1.073 53 L CA 1.971 56.774 54.840 -0.063 0.000 0.753 53 L CB -0.577 41.436 42.059 -0.076 0.000 0.890 53 L HN 0.766 nan 8.230 nan 0.000 0.432 54 R N -0.547 119.906 120.500 -0.077 0.000 2.148 54 R HA -0.045 4.297 4.340 0.003 0.000 0.227 54 R C 1.971 178.257 176.300 -0.023 0.000 1.103 54 R CA 1.244 57.288 56.100 -0.093 0.000 0.983 54 R CB -0.941 29.185 30.300 -0.289 0.000 0.874 54 R HN 0.425 nan 8.270 nan 0.000 0.451 55 A N 1.894 124.706 122.820 -0.013 0.000 1.874 55 A HA -0.015 4.306 4.320 0.003 0.000 0.214 55 A C 2.251 179.815 177.584 -0.033 0.000 1.189 55 A CA 0.758 52.800 52.037 0.008 0.000 0.615 55 A CB -0.335 18.663 19.000 -0.003 0.000 0.830 55 A HN 0.271 nan 8.150 nan 0.000 0.443 56 R N -0.944 119.527 120.500 -0.048 0.000 2.083 56 R HA -0.178 4.164 4.340 0.003 0.000 0.237 56 R C 2.449 178.668 176.300 -0.135 0.000 1.137 56 R CA 1.808 57.851 56.100 -0.096 0.000 0.951 56 R CB -0.289 29.969 30.300 -0.069 0.000 0.851 56 R HN 0.412 nan 8.270 nan 0.000 0.434 57 R N 0.457 120.902 120.500 -0.090 0.000 2.096 57 R HA -0.063 4.279 4.340 0.003 0.000 0.235 57 R C 1.948 178.192 176.300 -0.093 0.000 1.127 57 R CA 1.932 57.984 56.100 -0.080 0.000 0.968 57 R CB -0.684 29.587 30.300 -0.048 0.000 0.861 57 R HN 0.107 nan 8.270 nan 0.000 0.440 58 T N 0.156 114.661 114.554 -0.081 0.000 2.777 58 T HA -0.059 4.293 4.350 0.003 0.000 0.266 58 T C 1.736 176.265 174.700 -0.286 0.000 1.040 58 T CA 1.394 63.461 62.100 -0.055 0.000 1.141 58 T CB -0.433 68.497 68.868 0.103 0.000 0.868 58 T HN 0.421 nan 8.240 nan 0.000 0.444 59 A N 1.442 123.833 122.820 -0.714 0.000 1.877 59 A HA -0.166 4.155 4.320 0.003 0.000 0.216 59 A C 2.210 179.522 177.584 -0.453 0.000 1.186 59 A CA 2.044 53.267 52.037 -1.356 0.000 0.620 59 A CB -0.674 17.541 19.000 -1.308 0.000 0.822 59 A HN 0.643 nan 8.150 nan 0.000 0.443 60 E N -0.055 119.987 120.200 -0.263 0.000 2.038 60 E HA -0.180 4.172 4.350 0.003 0.000 0.195 60 E C 1.893 178.450 176.600 -0.073 0.000 1.000 60 E CA 1.308 57.633 56.400 -0.125 0.000 0.803 60 E CB -0.262 29.378 29.700 -0.100 0.000 0.750 60 E HN 0.600 nan 8.360 nan 0.000 0.448 61 L N 0.273 121.458 121.223 -0.063 0.000 2.275 61 L HA -0.078 4.264 4.340 0.003 0.000 0.215 61 L C 2.370 179.252 176.870 0.019 0.000 1.119 61 L CA 0.734 55.562 54.840 -0.020 0.000 0.790 61 L CB -0.286 41.768 42.059 -0.008 0.000 0.919 61 L HN 0.226 nan 8.230 nan 0.000 0.443 62 A N -0.491 122.365 122.820 0.060 0.000 2.238 62 A HA 0.299 4.621 4.320 0.003 0.000 0.208 62 A C 1.688 179.380 177.584 0.181 0.000 1.177 62 A CA 0.732 52.893 52.037 0.206 0.000 0.804 62 A CB -0.295 18.952 19.000 0.413 0.000 0.823 62 A HN 0.504 nan 8.150 nan 0.000 0.482 63 G N -2.181 106.638 108.800 0.031 0.000 2.131 63 G HA2 -0.224 3.738 3.960 0.003 0.000 0.223 63 G HA3 -0.224 3.738 3.960 0.003 0.000 0.223 63 G C -0.116 174.603 174.900 -0.302 0.000 0.990 63 G CA 0.158 45.168 45.100 -0.150 0.000 0.671 63 G HN 0.314 nan 8.290 nan 0.000 0.521 64 F N 0.592 120.483 119.950 -0.098 0.000 2.483 64 F HA 0.724 5.253 4.527 0.002 0.000 0.329 64 F C 0.832 176.556 175.800 -0.127 0.000 1.064 64 F CA -0.804 57.145 58.000 -0.085 0.000 0.986 64 F CB 2.308 41.289 39.000 -0.032 0.000 1.218 64 F HN -0.060 nan 8.300 nan 0.000 0.484 65 S N 2.614 118.374 115.700 0.099 0.000 2.130 65 S HA 0.326 4.798 4.470 0.003 0.000 0.165 65 S C -2.589 172.019 174.600 0.012 0.000 1.677 65 S CA -0.997 57.212 58.200 0.015 0.000 1.227 65 S CB 0.058 63.249 63.200 -0.016 0.000 1.115 65 S HN 0.278 nan 8.310 nan 0.000 0.452 66 P HA 0.381 nan 4.420 nan 0.000 0.281 66 P C -0.584 176.711 177.300 -0.009 0.000 1.249 66 P CA -0.684 62.415 63.100 -0.002 0.000 0.810 66 P CB 0.870 32.602 31.700 0.054 0.000 1.008 67 R N 1.036 121.530 120.500 -0.010 0.000 2.390 67 R HA 0.405 4.747 4.340 0.003 0.000 0.291 67 R C -0.013 176.393 176.300 0.177 0.000 1.070 67 R CA -0.591 55.563 56.100 0.089 0.000 1.014 67 R CB 0.295 30.746 30.300 0.253 0.000 1.007 67 R HN 0.454 nan 8.270 nan 0.000 0.466 68 L N 4.004 125.197 121.223 -0.050 0.000 2.292 68 L HA 0.345 4.687 4.340 0.003 0.000 0.284 68 L C -0.829 175.879 176.870 -0.270 0.000 1.065 68 L CA -0.318 54.486 54.840 -0.061 0.000 0.806 68 L CB 0.427 42.427 42.059 -0.098 0.000 1.175 68 L HN 0.527 nan 8.230 nan 0.000 0.431 69 Y N 3.185 123.507 120.300 0.036 0.000 2.354 69 Y HA 0.267 4.819 4.550 0.003 0.000 0.330 69 Y C -1.715 174.104 175.900 -0.135 0.000 1.011 69 Y CA -1.527 56.559 58.100 -0.024 0.000 1.099 69 Y CB 1.873 40.321 38.460 -0.021 0.000 1.179 69 Y HN 0.411 nan 8.280 nan 0.000 0.442 70 P HA -0.078 nan 4.420 nan 0.000 0.234 70 P C 0.299 177.551 177.300 -0.080 0.000 1.167 70 P CA 1.113 64.155 63.100 -0.096 0.000 0.763 70 P CB 0.481 32.104 31.700 -0.130 0.000 0.835 71 E N -0.465 119.692 120.200 -0.070 0.000 2.427 71 E HA 0.044 4.396 4.350 0.003 0.000 0.196 71 E C 1.675 178.132 176.600 -0.239 0.000 1.028 71 E CA 0.429 56.755 56.400 -0.123 0.000 0.864 71 E CB -0.519 29.119 29.700 -0.104 0.000 0.813 71 E HN 0.273 nan 8.360 nan 0.000 0.514 72 L N 0.438 121.487 121.223 -0.290 0.000 2.592 72 L HA 0.144 4.486 4.340 0.003 0.000 0.227 72 L C 0.632 177.553 176.870 0.086 0.000 1.127 72 L CA -0.149 54.569 54.840 -0.203 0.000 0.884 72 L CB 0.120 42.031 42.059 -0.247 0.000 1.065 72 L HN -0.044 nan 8.230 nan 0.000 0.457 73 R N 0.963 121.490 120.500 0.045 0.000 2.734 73 R HA -0.010 4.331 4.340 0.003 0.000 0.266 73 R C 0.451 176.839 176.300 0.148 0.000 1.044 73 R CA -0.141 55.967 56.100 0.013 0.000 1.128 73 R CB 0.465 30.678 30.300 -0.145 0.000 1.010 73 R HN -0.026 nan 8.270 nan 0.000 0.461 74 E N 1.834 121.879 120.200 -0.258 0.000 2.425 74 E HA -0.019 4.333 4.350 0.003 0.000 0.258 74 E C -0.221 176.350 176.600 -0.048 0.000 1.151 74 E CA -0.140 56.205 56.400 -0.092 0.000 0.958 74 E CB 0.472 30.007 29.700 -0.276 0.000 0.968 74 E HN 0.433 nan 8.360 nan 0.000 0.451 75 I N 2.474 122.617 120.570 -0.711 0.000 2.813 75 I HA -0.061 4.111 4.170 0.003 0.000 0.287 75 I C 0.214 175.842 176.117 -0.815 0.000 1.196 75 I CA 0.143 60.849 61.300 -0.990 0.000 1.421 75 I CB 0.371 37.442 38.000 -1.549 0.000 1.365 75 I HN 0.587 nan 8.210 nan 0.000 0.591 76 H N 7.194 125.643 119.070 -1.035 0.000 2.742 76 H HA 0.117 4.675 4.556 0.003 0.000 0.302 76 H C -0.227 174.608 175.328 -0.822 0.000 1.069 76 H CA -0.419 54.829 56.048 -1.334 0.000 1.446 76 H CB 0.640 29.224 29.762 -1.963 0.000 1.462 76 H HN 0.632 nan 8.280 nan 0.000 0.499 77 F N 3.607 123.310 119.950 -0.411 0.000 2.797 77 F HA 0.106 4.634 4.527 0.003 0.000 0.302 77 F C 1.984 177.480 175.800 -0.508 0.000 1.130 77 F CA 0.768 58.561 58.000 -0.344 0.000 1.387 77 F CB -0.083 38.852 39.000 -0.108 0.000 1.107 77 F HN 0.989 nan 8.300 nan 0.000 0.577 78 G N 1.315 109.639 108.800 -0.794 0.000 2.651 78 G HA2 -0.414 3.548 3.960 0.003 0.000 0.315 78 G HA3 -0.414 3.548 3.960 0.003 0.000 0.315 78 G C 1.471 176.247 174.900 -0.208 0.000 1.258 78 G CA 0.680 45.406 45.100 -0.624 0.000 1.002 78 G HN 0.549 nan 8.290 nan 0.000 0.551 79 A N -0.522 122.193 122.820 -0.176 0.000 2.178 79 A HA 0.354 4.676 4.320 0.003 0.000 0.218 79 A C 2.337 179.858 177.584 -0.105 0.000 1.157 79 A CA 1.898 53.872 52.037 -0.106 0.000 0.689 79 A CB -0.291 18.643 19.000 -0.109 0.000 0.787 79 A HN 0.817 nan 8.150 nan 0.000 0.465 80 L N -0.122 121.026 121.223 -0.125 0.000 2.592 80 L HA 0.092 4.434 4.340 0.003 0.000 0.227 80 L C 0.045 176.851 176.870 -0.107 0.000 1.127 80 L CA -0.343 54.416 54.840 -0.137 0.000 0.884 80 L CB -0.129 41.825 42.059 -0.175 0.000 1.065 80 L HN 0.224 nan 8.230 nan 0.000 0.457 81 E N 1.199 121.407 120.200 0.013 0.000 2.465 81 E HA 0.045 4.397 4.350 0.003 0.000 0.260 81 E C 1.158 177.716 176.600 -0.069 0.000 0.980 81 E CA 0.938 57.405 56.400 0.113 0.000 0.927 81 E CB 0.739 30.598 29.700 0.264 0.000 0.934 81 E HN 0.366 nan 8.360 nan 0.000 0.459 82 G N 2.394 110.997 108.800 -0.330 0.000 2.168 82 G HA2 -0.334 3.628 3.960 0.003 0.000 0.263 82 G HA3 -0.334 3.628 3.960 0.003 0.000 0.263 82 G C 0.522 175.048 174.900 -0.624 0.000 0.977 82 G CA 0.323 44.810 45.100 -1.022 0.000 0.659 82 G HN 0.794 nan 8.290 nan 0.000 0.533 83 A N -0.280 122.307 122.820 -0.388 0.000 2.477 83 A HA 0.601 4.923 4.320 0.003 0.000 0.246 83 A C 0.559 177.994 177.584 -0.248 0.000 1.078 83 A CA 0.043 51.918 52.037 -0.271 0.000 0.770 83 A CB 0.492 19.361 19.000 -0.218 0.000 1.011 83 A HN 1.238 nan 8.150 nan 0.000 0.494 84 L N 4.138 125.252 121.223 -0.182 0.000 2.418 84 L HA 0.036 4.378 4.340 0.003 0.000 0.274 84 L C 1.177 178.026 176.870 -0.034 0.000 1.135 84 L CA 0.142 54.914 54.840 -0.112 0.000 0.870 84 L CB 0.267 42.270 42.059 -0.094 0.000 1.154 84 L HN 0.928 nan 8.230 nan 0.000 0.462 85 W N 4.233 125.440 121.300 -0.155 0.000 2.342 85 W HA -0.215 4.447 4.660 0.004 0.000 0.297 85 W C 1.646 178.120 176.519 -0.075 0.000 1.213 85 W CA 1.859 59.134 57.345 -0.117 0.000 1.251 85 W CB 0.231 29.628 29.460 -0.104 0.000 1.136 85 W HN 0.913 nan 8.180 nan 0.000 0.526 86 E N 0.063 120.264 120.200 0.001 0.000 2.058 86 E HA -0.240 4.112 4.350 0.003 0.000 0.194 86 E C 1.658 178.165 176.600 -0.155 0.000 0.997 86 E CA 2.673 59.029 56.400 -0.075 0.000 0.801 86 E CB -0.472 29.226 29.700 -0.003 0.000 0.746 86 E HN 0.212 nan 8.360 nan 0.000 0.450 87 T N -0.378 114.101 114.554 -0.126 0.000 3.188 87 T HA 0.185 4.537 4.350 0.003 0.000 0.250 87 T C 0.617 175.237 174.700 -0.134 0.000 1.077 87 T CA -0.454 61.577 62.100 -0.116 0.000 0.967 87 T CB -0.024 68.797 68.868 -0.078 0.000 1.006 87 T HN -0.025 nan 8.240 nan 0.000 0.552 88 L N 3.236 124.334 121.223 -0.210 0.000 2.462 88 L HA 0.194 4.536 4.340 0.003 0.000 0.272 88 L C 0.459 177.245 176.870 -0.141 0.000 1.166 88 L CA -0.055 54.677 54.840 -0.180 0.000 0.880 88 L CB 0.050 41.906 42.059 -0.338 0.000 1.142 88 L HN 0.240 nan 8.230 nan 0.000 0.473 89 D N 6.611 127.015 120.400 0.007 0.000 2.571 89 D HA -0.065 4.577 4.640 0.003 0.000 0.231 89 D C -1.641 174.572 176.300 -0.144 0.000 1.133 89 D CA -0.770 53.194 54.000 -0.060 0.000 0.862 89 D CB 1.486 42.255 40.800 -0.052 0.000 1.179 89 D HN 0.426 nan 8.370 nan 0.000 0.474 90 P HA -0.195 nan 4.420 nan 0.000 0.216 90 P C 1.285 178.484 177.300 -0.168 0.000 1.150 90 P CA 1.558 64.557 63.100 -0.168 0.000 0.843 90 P CB -0.050 31.572 31.700 -0.130 0.000 0.787 91 R N -1.571 118.782 120.500 -0.245 0.000 2.120 91 R HA -0.169 4.173 4.340 0.003 0.000 0.234 91 R C 1.638 177.833 176.300 -0.176 0.000 1.123 91 R CA 1.611 57.553 56.100 -0.264 0.000 0.975 91 R CB -1.426 28.627 30.300 -0.411 0.000 0.866 91 R HN 0.196 nan 8.270 nan 0.000 0.446 92 Y N 1.128 121.445 120.300 0.028 0.000 2.347 92 Y HA 0.148 4.700 4.550 0.003 0.000 0.294 92 Y C 2.410 178.272 175.900 -0.063 0.000 1.117 92 Y CA 0.347 58.522 58.100 0.124 0.000 1.184 92 Y CB -0.326 38.240 38.460 0.177 0.000 1.047 92 Y HN -0.032 nan 8.280 nan 0.000 0.546 93 K N 0.682 121.034 120.400 -0.079 0.000 2.032 93 K HA -0.258 4.064 4.320 0.003 0.000 0.209 93 K C 2.181 178.744 176.600 -0.062 0.000 1.048 93 K CA 1.856 57.941 56.287 -0.337 0.000 0.927 93 K CB -0.109 32.065 32.500 -0.544 0.000 0.712 93 K HN 0.376 nan 8.250 nan 0.000 0.441 94 E N -0.146 120.036 120.200 -0.030 0.000 2.077 94 E HA -0.194 4.158 4.350 0.003 0.000 0.193 94 E C 1.790 178.435 176.600 0.075 0.000 0.989 94 E CA 1.057 57.476 56.400 0.032 0.000 0.800 94 E CB -0.110 29.594 29.700 0.007 0.000 0.746 94 E HN 0.381 nan 8.360 nan 0.000 0.452 95 A N 1.109 123.981 122.820 0.087 0.000 1.933 95 A HA -0.138 4.184 4.320 0.003 0.000 0.218 95 A C 2.214 179.817 177.584 0.032 0.000 1.175 95 A CA 1.048 53.158 52.037 0.123 0.000 0.628 95 A CB -0.559 18.617 19.000 0.293 0.000 0.814 95 A HN 0.321 nan 8.150 nan 0.000 0.444 96 L N -0.768 120.404 121.223 -0.085 0.000 2.044 96 L HA -0.121 4.221 4.340 0.003 0.000 0.205 96 L C 2.540 179.513 176.870 0.172 0.000 1.075 96 L CA 0.958 55.741 54.840 -0.096 0.000 0.747 96 L CB -0.442 41.574 42.059 -0.071 0.000 0.903 96 L HN 0.374 nan 8.230 nan 0.000 0.435 97 L N -0.672 120.691 121.223 0.233 0.000 2.079 97 L HA -0.224 4.118 4.340 0.003 0.000 0.210 97 L C 2.632 179.611 176.870 0.180 0.000 1.081 97 L CA 1.328 56.296 54.840 0.214 0.000 0.752 97 L CB -0.465 41.733 42.059 0.230 0.000 0.896 97 L HN 0.231 nan 8.230 nan 0.000 0.433 98 R N -1.118 119.489 120.500 0.178 0.000 2.240 98 R HA -0.032 4.310 4.340 0.003 0.000 0.203 98 R C 0.348 176.822 176.300 0.290 0.000 1.011 98 R CA 0.010 56.219 56.100 0.181 0.000 1.007 98 R CB 0.117 30.499 30.300 0.136 0.000 0.911 98 R HN 0.085 nan 8.270 nan 0.000 0.468 99 F N 1.890 121.884 119.950 0.074 0.000 3.074 99 F HA -0.321 4.209 4.527 0.004 0.000 0.287 99 F C -0.408 175.471 175.800 0.132 0.000 0.932 99 F CA 1.169 59.227 58.000 0.096 0.000 0.995 99 F CB -1.054 38.004 39.000 0.097 0.000 0.966 99 F HN 0.229 nan 8.300 nan 0.000 0.721 100 Q N -0.323 119.539 119.800 0.103 0.000 2.472 100 Q HA 0.569 4.911 4.340 0.003 0.000 0.281 100 Q C 0.349 176.420 176.000 0.118 0.000 0.997 100 Q CA -0.703 55.156 55.803 0.092 0.000 0.828 100 Q CB 1.808 30.623 28.738 0.129 0.000 1.443 100 Q HN 1.098 nan 8.270 nan 0.000 0.390 101 G N 1.376 110.241 108.800 0.109 0.000 2.338 101 G HA2 -0.288 3.674 3.960 0.003 0.000 0.296 101 G HA3 -0.288 3.674 3.960 0.003 0.000 0.296 101 G C -0.991 174.038 174.900 0.215 0.000 1.040 101 G CA 0.613 45.788 45.100 0.126 0.000 1.004 101 G HN 0.609 nan 8.290 nan 0.000 0.509 102 F N 0.815 120.779 119.950 0.023 0.000 2.493 102 F HA 0.712 5.241 4.527 0.004 0.000 0.329 102 F C -0.243 175.602 175.800 0.074 0.000 1.126 102 F CA -1.695 56.345 58.000 0.066 0.000 0.937 102 F CB 1.616 40.628 39.000 0.020 0.000 1.146 102 F HN 0.233 nan 8.300 nan 0.000 0.442 103 H N 7.132 125.827 119.070 -0.624 0.000 3.021 103 H HA 0.349 4.907 4.556 0.003 0.000 0.293 103 H C -2.761 172.153 175.328 -0.690 0.000 1.244 103 H CA -2.280 53.392 56.048 -0.625 0.000 1.596 103 H CB 1.380 30.981 29.762 -0.269 0.000 1.720 103 H HN 0.403 nan 8.280 nan 0.000 0.537 104 P HA 0.092 nan 4.420 nan 0.000 0.268 104 P C -2.793 174.300 177.300 -0.346 0.000 1.204 104 P CA -1.351 61.395 63.100 -0.590 0.000 0.768 104 P CB 0.721 32.159 31.700 -0.437 0.000 0.842 105 P HA 0.004 nan 4.420 nan 0.000 0.263 105 P C 1.165 178.322 177.300 -0.238 0.000 1.195 105 P CA 1.153 64.098 63.100 -0.257 0.000 0.762 105 P CB -0.189 31.407 31.700 -0.174 0.000 0.799 106 G N 2.031 110.704 108.800 -0.213 0.000 2.205 106 G HA2 -0.171 3.790 3.960 0.003 0.000 0.261 106 G HA3 -0.171 3.790 3.960 0.003 0.000 0.261 106 G C 0.524 175.243 174.900 -0.302 0.000 0.980 106 G CA 0.034 45.022 45.100 -0.186 0.000 0.632 106 G HN 0.887 nan 8.290 nan 0.000 0.533 107 G N -0.756 107.821 108.800 -0.373 0.000 2.857 107 G HA2 0.629 4.591 3.960 0.003 0.000 0.217 107 G HA3 0.629 4.591 3.960 0.003 0.000 0.217 107 G C -0.506 174.215 174.900 -0.298 0.000 1.357 107 G CA -0.245 44.489 45.100 -0.610 0.000 1.033 107 G HN 0.354 nan 8.290 nan 0.000 0.571 108 E N 0.026 119.962 120.200 -0.441 0.000 2.266 108 E HA 0.398 4.750 4.350 0.003 0.000 0.277 108 E C 0.184 176.379 176.600 -0.676 0.000 1.018 108 E CA -0.317 55.825 56.400 -0.431 0.000 0.840 108 E CB 1.386 30.889 29.700 -0.329 0.000 1.082 108 E HN 0.504 nan 8.360 nan 0.000 0.395 109 S N 2.543 117.657 115.700 -0.977 0.000 2.585 109 S HA 0.021 4.493 4.470 0.003 0.000 0.273 109 S C 1.048 175.457 174.600 -0.318 0.000 1.339 109 S CA -0.688 57.009 58.200 -0.838 0.000 1.028 109 S CB 0.826 63.591 63.200 -0.726 0.000 0.906 109 S HN 0.486 nan 8.310 nan 0.000 0.528 110 L N 2.545 123.658 121.223 -0.182 0.000 2.127 110 L HA -0.101 4.241 4.340 0.003 0.000 0.211 110 L C 2.811 179.683 176.870 0.003 0.000 1.089 110 L CA 2.380 57.192 54.840 -0.045 0.000 0.757 110 L CB -1.687 40.326 42.059 -0.077 0.000 0.899 110 L HN 1.046 nan 8.230 nan 0.000 0.434 111 S N -1.436 114.241 115.700 -0.040 0.000 2.371 111 S HA -0.079 4.393 4.470 0.003 0.000 0.224 111 S C 2.124 176.715 174.600 -0.015 0.000 1.029 111 S CA 0.741 58.936 58.200 -0.009 0.000 0.978 111 S CB -0.698 62.499 63.200 -0.005 0.000 0.833 111 S HN 0.379 nan 8.310 nan 0.000 0.466 112 A N 1.294 124.087 122.820 -0.045 0.000 1.898 112 A HA 0.111 4.433 4.320 0.003 0.000 0.216 112 A C 1.957 179.552 177.584 0.018 0.000 1.181 112 A CA 1.349 53.372 52.037 -0.023 0.000 0.620 112 A CB -1.078 17.885 19.000 -0.062 0.000 0.819 112 A HN 0.580 nan 8.150 nan 0.000 0.442 113 F N 0.874 120.747 119.950 -0.129 0.000 2.075 113 F HA -0.200 4.329 4.527 0.003 0.000 0.297 113 F C 2.362 178.088 175.800 -0.123 0.000 1.113 113 F CA 2.280 60.213 58.000 -0.112 0.000 1.218 113 F CB -0.662 38.251 39.000 -0.145 0.000 0.984 113 F HN 0.313 nan 8.300 nan 0.000 0.472 114 Q N -0.241 119.334 119.800 -0.374 0.000 2.224 114 Q HA -0.220 4.122 4.340 0.003 0.000 0.203 114 Q C 2.202 177.954 176.000 -0.413 0.000 0.970 114 Q CA 1.576 57.022 55.803 -0.596 0.000 0.865 114 Q CB -0.283 28.285 28.738 -0.284 0.000 0.922 114 Q HN 0.652 nan 8.270 nan 0.000 0.445 115 E N 1.257 121.369 120.200 -0.145 0.000 2.072 115 E HA -0.216 4.136 4.350 0.003 0.000 0.191 115 E C 2.007 178.586 176.600 -0.035 0.000 0.985 115 E CA 1.142 57.535 56.400 -0.011 0.000 0.801 115 E CB 0.097 29.813 29.700 0.027 0.000 0.750 115 E HN 0.326 nan 8.360 nan 0.000 0.452 116 R N -0.028 120.420 120.500 -0.086 0.000 2.115 116 R HA -0.049 4.293 4.340 0.003 0.000 0.230 116 R C 2.120 178.362 176.300 -0.096 0.000 1.111 116 R CA 1.245 57.318 56.100 -0.045 0.000 0.976 116 R CB -0.511 29.787 30.300 -0.004 0.000 0.870 116 R HN 0.034 nan 8.270 nan 0.000 0.445 117 V N 0.981 120.708 119.914 -0.313 0.000 2.270 117 V HA -0.186 3.936 4.120 0.003 0.000 0.245 117 V C 2.116 178.116 176.094 -0.156 0.000 1.043 117 V CA 1.642 63.718 62.300 -0.374 0.000 1.014 117 V CB -0.584 30.768 31.823 -0.786 0.000 0.645 117 V HN 0.173 nan 8.190 nan 0.000 0.447 118 F N 0.336 120.223 119.950 -0.105 0.000 2.234 118 F HA -0.024 4.505 4.527 0.003 0.000 0.299 118 F C 2.484 178.282 175.800 -0.003 0.000 1.087 118 F CA 1.311 59.283 58.000 -0.046 0.000 1.340 118 F CB -0.713 38.316 39.000 0.048 0.000 1.031 118 F HN 0.049 nan 8.300 nan 0.000 0.500 119 R N -0.637 119.973 120.500 0.183 0.000 2.189 119 R HA -0.157 4.185 4.340 0.003 0.000 0.218 119 R C 2.204 178.536 176.300 0.054 0.000 1.074 119 R CA 0.776 56.941 56.100 0.107 0.000 0.991 119 R CB -0.510 29.841 30.300 0.085 0.000 0.883 119 R HN 0.273 nan 8.270 nan 0.000 0.457 120 F N 1.026 120.921 119.950 -0.091 0.000 2.163 120 F HA -0.044 4.485 4.527 0.003 0.000 0.297 120 F C 1.657 177.328 175.800 -0.215 0.000 1.094 120 F CA 1.142 59.033 58.000 -0.182 0.000 1.290 120 F CB -0.103 38.772 39.000 -0.208 0.000 1.017 120 F HN -0.068 nan 8.300 nan 0.000 0.483 121 L N 0.169 121.320 121.223 -0.119 0.000 2.127 121 L HA -0.197 4.144 4.340 0.003 0.000 0.211 121 L C 2.414 179.162 176.870 -0.203 0.000 1.089 121 L CA 1.173 55.852 54.840 -0.268 0.000 0.757 121 L CB -0.826 41.019 42.059 -0.358 0.000 0.899 121 L HN 0.152 nan 8.230 nan 0.000 0.434 122 E N 0.341 120.492 120.200 -0.081 0.000 2.160 122 E HA -0.175 4.177 4.350 0.003 0.000 0.195 122 E C 2.098 178.618 176.600 -0.133 0.000 0.991 122 E CA 1.402 57.784 56.400 -0.030 0.000 0.810 122 E CB -0.214 29.491 29.700 0.009 0.000 0.742 122 E HN 0.547 nan 8.360 nan 0.000 0.466 123 G N 0.448 109.077 108.800 -0.285 0.000 2.813 123 G HA2 0.042 4.004 3.960 0.003 0.000 0.209 123 G HA3 0.042 4.004 3.960 0.003 0.000 0.209 123 G C 0.767 175.440 174.900 -0.378 0.000 1.150 123 G CA -0.269 44.636 45.100 -0.325 0.000 0.785 123 G HN 0.061 nan 8.290 nan 0.000 0.535 124 L N 0.337 121.306 121.223 -0.424 0.000 2.410 124 L HA 0.265 4.607 4.340 0.003 0.000 0.273 124 L C 1.142 177.926 176.870 -0.143 0.000 1.152 124 L CA -0.094 54.540 54.840 -0.343 0.000 0.855 124 L CB 1.379 43.235 42.059 -0.339 0.000 1.129 124 L HN 0.032 nan 8.230 nan 0.000 0.463 125 K N 2.135 122.486 120.400 -0.081 0.000 2.360 125 K HA 0.400 4.722 4.320 0.003 0.000 0.196 125 K C -0.048 176.564 176.600 0.019 0.000 1.049 125 K CA 0.013 56.287 56.287 -0.022 0.000 1.049 125 K CB 1.006 33.500 32.500 -0.011 0.000 0.881 125 K HN 0.702 nan 8.250 nan 0.000 0.542 126 A N 1.195 124.040 122.820 0.042 0.000 2.612 126 A HA 0.517 4.839 4.320 0.003 0.000 0.293 126 A C -2.888 174.761 177.584 0.109 0.000 1.075 126 A CA -1.539 50.544 52.037 0.075 0.000 0.680 126 A CB 0.645 19.698 19.000 0.087 0.000 1.279 126 A HN -0.180 nan 8.150 nan 0.000 0.411 127 P HA 0.375 nan 4.420 nan 0.000 0.264 127 P C -0.239 177.182 177.300 0.202 0.000 1.179 127 P CA 0.753 63.948 63.100 0.157 0.000 0.763 127 P CB 0.651 32.451 31.700 0.166 0.000 0.806 128 A N 2.216 125.178 122.820 0.237 0.000 2.609 128 A HA 0.614 4.936 4.320 0.003 0.000 0.291 128 A C -1.391 176.344 177.584 0.251 0.000 1.096 128 A CA -0.556 51.651 52.037 0.283 0.000 0.684 128 A CB 1.234 20.498 19.000 0.440 0.000 1.282 128 A HN 0.253 nan 8.150 nan 0.000 0.412 129 V N 1.358 121.367 119.914 0.158 0.000 2.417 129 V HA 0.460 4.582 4.120 0.003 0.000 0.291 129 V C -0.585 175.468 176.094 -0.067 0.000 1.024 129 V CA -0.237 62.031 62.300 -0.053 0.000 0.861 129 V CB 1.113 32.691 31.823 -0.408 0.000 0.985 129 V HN 0.637 nan 8.190 nan 0.000 0.436 130 L N 5.356 126.505 121.223 -0.123 0.000 2.294 130 L HA 0.541 4.883 4.340 0.003 0.000 0.283 130 L C -0.898 175.806 176.870 -0.276 0.000 1.015 130 L CA -0.275 54.547 54.840 -0.030 0.000 0.831 130 L CB 1.141 43.234 42.059 0.058 0.000 1.217 130 L HN 0.466 nan 8.230 nan 0.000 0.420 131 F N 2.258 122.195 119.950 -0.021 0.000 2.413 131 F HA 0.406 4.935 4.527 0.004 0.000 0.359 131 F C 0.835 176.587 175.800 -0.080 0.000 1.122 131 F CA 0.238 58.197 58.000 -0.067 0.000 1.160 131 F CB 1.327 40.280 39.000 -0.078 0.000 1.146 131 F HN 0.486 nan 8.300 nan 0.000 0.514 132 T N 1.947 116.481 114.554 -0.033 0.000 2.597 132 T HA 0.430 4.782 4.350 0.003 0.000 0.247 132 T C -1.013 173.472 174.700 -0.358 0.000 0.894 132 T CA -0.433 61.600 62.100 -0.111 0.000 1.250 132 T CB 0.686 69.577 68.868 0.038 0.000 1.600 132 T HN 0.496 nan 8.240 nan 0.000 0.456 133 H N -1.435 117.737 119.070 0.169 0.000 2.907 133 H HA 0.411 4.969 4.556 0.004 0.000 0.361 133 H C 1.232 176.655 175.328 0.159 0.000 1.194 133 H CA -0.195 55.989 56.048 0.228 0.000 1.152 133 H CB 1.500 31.423 29.762 0.267 0.000 1.867 133 H HN 0.804 nan 8.280 nan 0.000 0.561 134 G N 0.049 109.012 108.800 0.272 0.000 2.440 134 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 134 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 134 G C 1.575 176.588 174.900 0.187 0.000 1.154 134 G CA 0.893 46.085 45.100 0.153 0.000 0.767 134 G HN 0.654 nan 8.290 nan 0.000 0.552 135 G N 0.139 109.115 108.800 0.295 0.000 2.432 135 G HA2 -0.087 3.875 3.960 0.003 0.000 0.219 135 G HA3 -0.087 3.875 3.960 0.003 0.000 0.219 135 G C 1.731 176.966 174.900 0.558 0.000 1.135 135 G CA 1.121 46.476 45.100 0.424 0.000 0.767 135 G HN 0.339 nan 8.290 nan 0.000 0.550 136 V N 0.439 120.633 119.914 0.466 0.000 2.323 136 V HA -0.132 3.990 4.120 0.003 0.000 0.244 136 V C 2.995 179.120 176.094 0.051 0.000 1.041 136 V CA 1.329 63.753 62.300 0.207 0.000 1.025 136 V CB -0.216 31.703 31.823 0.159 0.000 0.656 136 V HN 0.242 nan 8.190 nan 0.000 0.451 137 V N 0.039 119.988 119.914 0.059 0.000 2.407 137 V HA -0.260 3.862 4.120 0.003 0.000 0.248 137 V C 2.540 178.611 176.094 -0.037 0.000 1.055 137 V CA 2.343 64.638 62.300 -0.008 0.000 1.049 137 V CB -0.793 31.022 31.823 -0.013 0.000 0.662 137 V HN 0.475 nan 8.190 nan 0.000 0.455 138 R N 0.069 120.531 120.500 -0.064 0.000 2.092 138 R HA -0.126 4.216 4.340 0.003 0.000 0.231 138 R C 2.334 178.476 176.300 -0.264 0.000 1.119 138 R CA 1.462 57.418 56.100 -0.239 0.000 0.970 138 R CB -0.405 29.617 30.300 -0.462 0.000 0.864 138 R HN 0.492 nan 8.270 nan 0.000 0.440 139 A N 0.200 122.967 122.820 -0.089 0.000 1.908 139 A HA -0.127 4.195 4.320 0.003 0.000 0.218 139 A C 2.223 179.922 177.584 0.192 0.000 1.181 139 A CA 1.694 53.779 52.037 0.080 0.000 0.627 139 A CB -0.562 18.396 19.000 -0.069 0.000 0.818 139 A HN 0.223 nan 8.150 nan 0.000 0.445 140 V N 0.015 120.000 119.914 0.119 0.000 2.307 140 V HA -0.233 3.889 4.120 0.003 0.000 0.245 140 V C 2.567 178.791 176.094 0.217 0.000 1.045 140 V CA 1.860 64.295 62.300 0.225 0.000 1.024 140 V CB -0.767 31.053 31.823 -0.004 0.000 0.651 140 V HN 0.562 nan 8.190 nan 0.000 0.449 141 L N -0.595 120.677 121.223 0.081 0.000 2.046 141 L HA -0.198 4.144 4.340 0.003 0.000 0.208 141 L C 2.803 179.710 176.870 0.061 0.000 1.077 141 L CA 1.724 56.594 54.840 0.050 0.000 0.747 141 L CB -0.563 41.484 42.059 -0.020 0.000 0.896 141 L HN 0.237 nan 8.230 nan 0.000 0.432 142 R N -0.314 120.213 120.500 0.045 0.000 2.096 142 R HA -0.120 4.222 4.340 0.003 0.000 0.235 142 R C 2.415 178.795 176.300 0.133 0.000 1.127 142 R CA 1.249 57.388 56.100 0.064 0.000 0.968 142 R CB -0.418 29.906 30.300 0.040 0.000 0.861 142 R HN 0.352 nan 8.270 nan 0.000 0.440 143 A N 0.989 123.945 122.820 0.226 0.000 1.972 143 A HA -0.087 4.235 4.320 0.003 0.000 0.219 143 A C 1.820 179.462 177.584 0.096 0.000 1.169 143 A CA 1.041 53.200 52.037 0.203 0.000 0.635 143 A CB -0.326 18.859 19.000 0.308 0.000 0.810 143 A HN 0.201 nan 8.150 nan 0.000 0.446 144 L N -0.664 120.632 121.223 0.122 0.000 2.645 144 L HA 0.204 4.546 4.340 0.003 0.000 0.234 144 L C 1.521 178.404 176.870 0.020 0.000 1.165 144 L CA 0.386 55.255 54.840 0.049 0.000 0.944 144 L CB -0.566 41.549 42.059 0.092 0.000 1.149 144 L HN 0.580 nan 8.230 nan 0.000 0.446 145 G N 0.062 108.879 108.800 0.028 0.000 2.148 145 G HA2 -0.256 3.706 3.960 0.003 0.000 0.254 145 G HA3 -0.256 3.706 3.960 0.003 0.000 0.254 145 G C 0.123 175.031 174.900 0.013 0.000 0.981 145 G CA 0.266 45.376 45.100 0.016 0.000 0.670 145 G HN 0.499 nan 8.290 nan 0.000 0.528 146 E N -0.888 119.322 120.200 0.016 0.000 2.404 146 E HA 0.654 5.006 4.350 0.003 0.000 0.264 146 E C -0.927 175.668 176.600 -0.008 0.000 0.946 146 E CA -0.974 55.427 56.400 0.002 0.000 0.806 146 E CB 1.594 31.292 29.700 -0.003 0.000 1.334 146 E HN 0.085 nan 8.360 nan 0.000 0.429 147 D N -1.349 119.038 120.400 -0.023 0.000 2.636 147 D HA 0.688 5.330 4.640 0.003 0.000 0.275 147 D C -1.370 174.897 176.300 -0.055 0.000 1.130 147 D CA -0.404 53.566 54.000 -0.049 0.000 1.031 147 D CB 2.250 43.025 40.800 -0.041 0.000 1.451 147 D HN 0.551 nan 8.370 nan 0.000 0.505 148 G N 0.598 109.350 108.800 -0.080 0.000 2.169 148 G HA2 0.268 4.230 3.960 0.003 0.000 0.286 148 G HA3 0.268 4.230 3.960 0.003 0.000 0.286 148 G C -1.430 173.418 174.900 -0.087 0.000 1.742 148 G CA -0.726 44.333 45.100 -0.069 0.000 0.904 148 G HN 0.335 nan 8.290 nan 0.000 0.735 149 L N 3.083 124.260 121.223 -0.076 0.000 2.352 149 L HA 0.422 4.764 4.340 0.003 0.000 0.272 149 L C 1.171 178.006 176.870 -0.058 0.000 1.109 149 L CA -1.092 53.704 54.840 -0.074 0.000 0.952 149 L CB 0.646 42.653 42.059 -0.087 0.000 1.314 149 L HN 0.564 nan 8.230 nan 0.000 0.427 150 V N 1.312 121.195 119.914 -0.051 0.000 2.740 150 V HA 0.329 4.451 4.120 0.003 0.000 0.303 150 V C -1.889 174.175 176.094 -0.050 0.000 1.054 150 V CA -1.431 60.842 62.300 -0.045 0.000 1.106 150 V CB -0.140 31.658 31.823 -0.041 0.000 0.957 150 V HN 0.438 nan 8.190 nan 0.000 0.486 151 P HA 0.347 nan 4.420 nan 0.000 0.272 151 P C -2.809 174.445 177.300 -0.076 0.000 1.230 151 P CA -1.787 61.283 63.100 -0.050 0.000 0.788 151 P CB -0.457 31.224 31.700 -0.032 0.000 0.949 152 P HA 0.118 nan 4.420 nan 0.000 0.268 152 P C 0.973 178.219 177.300 -0.089 0.000 1.204 152 P CA 1.126 64.123 63.100 -0.172 0.000 0.768 152 P CB -0.029 31.574 31.700 -0.162 0.000 0.842 153 G N 1.425 110.173 108.800 -0.086 0.000 2.176 153 G HA2 -0.190 3.772 3.960 0.003 0.000 0.232 153 G HA3 -0.190 3.772 3.960 0.003 0.000 0.232 153 G C 0.272 175.177 174.900 0.009 0.000 0.986 153 G CA 0.282 45.377 45.100 -0.009 0.000 0.643 153 G HN 0.830 nan 8.290 nan 0.000 0.522 154 S N -0.615 115.078 115.700 -0.012 0.000 2.739 154 S HA 0.978 5.450 4.470 0.003 0.000 0.306 154 S C -0.093 174.514 174.600 0.012 0.000 1.115 154 S CA 0.441 58.647 58.200 0.010 0.000 0.985 154 S CB 2.636 65.838 63.200 0.002 0.000 1.133 154 S HN 2.002 nan 8.310 nan 0.000 0.541 155 A N 0.305 123.157 122.820 0.052 0.000 2.498 155 A HA 0.793 5.115 4.320 0.003 0.000 0.298 155 A C -1.274 176.351 177.584 0.069 0.000 1.075 155 A CA -0.774 51.310 52.037 0.079 0.000 0.714 155 A CB 1.611 20.723 19.000 0.186 0.000 1.299 155 A HN 1.042 nan 8.150 nan 0.000 0.407 156 V N 0.556 120.468 119.914 -0.004 0.000 2.656 156 V HA 0.748 4.870 4.120 0.003 0.000 0.307 156 V C 0.316 176.204 176.094 -0.344 0.000 1.051 156 V CA -0.330 61.894 62.300 -0.127 0.000 0.893 156 V CB 1.651 33.412 31.823 -0.104 0.000 0.999 156 V HN 1.401 nan 8.190 nan 0.000 0.426 157 A N 4.035 126.453 122.820 -0.670 0.000 2.292 157 A HA 0.910 5.232 4.320 0.003 0.000 0.319 157 A C -0.469 176.816 177.584 -0.497 0.000 1.206 157 A CA -0.498 50.924 52.037 -1.025 0.000 0.835 157 A CB 1.412 19.273 19.000 -1.898 0.000 1.164 157 A HN 1.550 nan 8.150 nan 0.000 0.505 158 V N -0.311 119.398 119.914 -0.342 0.000 2.876 158 V HA 0.663 4.785 4.120 0.003 0.000 0.312 158 V C -0.868 175.203 176.094 -0.039 0.000 1.085 158 V CA -0.783 61.445 62.300 -0.120 0.000 0.945 158 V CB 2.106 33.936 31.823 0.012 0.000 1.017 158 V HN 0.727 nan 8.190 nan 0.000 0.428 159 D N 4.178 124.580 120.400 0.005 0.000 2.639 159 D HA 0.146 4.788 4.640 0.003 0.000 0.233 159 D C -0.039 176.313 176.300 0.086 0.000 1.161 159 D CA -0.439 53.580 54.000 0.031 0.000 1.003 159 D CB 0.064 40.855 40.800 -0.016 0.000 1.034 159 D HN 0.718 nan 8.370 nan 0.000 0.514 160 W N 3.493 124.749 121.300 -0.074 0.000 2.257 160 W HA 0.064 4.726 4.660 0.002 0.000 0.337 160 W C -1.889 174.589 176.519 -0.068 0.000 1.321 160 W CA -1.240 56.063 57.345 -0.070 0.000 1.267 160 W CB 1.069 30.494 29.460 -0.057 0.000 1.187 160 W HN 0.324 nan 8.180 nan 0.000 0.565 161 P HA 0.217 nan 4.420 nan 0.000 0.250 161 P C 0.328 177.143 177.300 -0.809 0.000 1.808 161 P CA 0.180 62.357 63.100 -1.538 0.000 1.117 161 P CB 0.207 30.894 31.700 -1.688 0.000 1.602 162 R N 0.603 120.872 120.500 -0.385 0.000 2.087 162 R HA 0.230 4.572 4.340 0.003 0.000 0.213 162 R C 1.131 177.335 176.300 -0.161 0.000 1.137 162 R CA 0.678 56.629 56.100 -0.248 0.000 1.022 162 R CB 0.239 30.442 30.300 -0.161 0.000 0.920 162 R HN 0.237 nan 8.270 nan 0.000 0.451 163 R N -0.902 119.547 120.500 -0.085 0.000 2.747 163 R HA 0.354 4.696 4.340 0.003 0.000 0.272 163 R C -1.365 174.928 176.300 -0.011 0.000 1.032 163 R CA -0.848 55.225 56.100 -0.044 0.000 0.896 163 R CB 1.056 31.325 30.300 -0.052 0.000 1.253 163 R HN -0.180 nan 8.270 nan 0.000 0.461 164 V N 2.264 122.167 119.914 -0.018 0.000 2.546 164 V HA 0.201 4.323 4.120 0.003 0.000 0.284 164 V C 1.114 177.165 176.094 -0.071 0.000 1.050 164 V CA -0.418 61.858 62.300 -0.040 0.000 0.981 164 V CB 1.254 33.056 31.823 -0.035 0.000 0.990 164 V HN 0.648 nan 8.190 nan 0.000 0.474 165 L N 4.276 125.425 121.223 -0.124 0.000 2.262 165 L HA 0.407 4.749 4.340 0.003 0.000 0.197 165 L C 0.352 177.150 176.870 -0.120 0.000 1.073 165 L CA 0.770 55.533 54.840 -0.127 0.000 0.800 165 L CB 0.508 42.456 42.059 -0.186 0.000 0.987 165 L HN 0.494 nan 8.230 nan 0.000 0.470 166 V N -0.144 119.662 119.914 -0.180 0.000 3.098 166 V HA 0.379 4.501 4.120 0.003 0.000 0.294 166 V C -1.525 174.494 176.094 -0.125 0.000 1.351 166 V CA -0.647 61.583 62.300 -0.116 0.000 0.999 166 V CB 2.426 34.213 31.823 -0.061 0.000 1.104 166 V HN 0.167 nan 8.190 nan 0.000 0.438 167 R N 4.565 125.036 120.500 -0.048 0.000 2.265 167 R HA 0.583 4.925 4.340 0.003 0.000 0.328 167 R C -1.217 175.104 176.300 0.034 0.000 0.969 167 R CA -0.717 55.370 56.100 -0.021 0.000 0.832 167 R CB 1.765 32.053 30.300 -0.021 0.000 1.139 167 R HN 0.508 nan 8.270 nan 0.000 0.457 168 L N 3.259 124.532 121.223 0.084 0.000 2.277 168 L HA 0.544 4.886 4.340 0.003 0.000 0.284 168 L C -0.737 176.180 176.870 0.078 0.000 1.028 168 L CA 0.003 54.915 54.840 0.120 0.000 0.835 168 L CB 1.061 43.261 42.059 0.233 0.000 1.215 168 L HN 0.795 nan 8.230 nan 0.000 0.425 169 A N 0.000 122.851 122.820 0.051 0.000 2.254 169 A HA 0.000 4.322 4.320 0.003 0.000 0.244 169 A CA 0.000 52.057 52.037 0.033 0.000 0.836 169 A CB 0.000 19.010 19.000 0.017 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486