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 1v54_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.583 174.600 -0.029 0.000 1.055 4 S CA 0.000 58.102 58.200 -0.163 0.000 1.107 4 S CB 0.000 63.093 63.200 -0.179 0.000 0.593 5 V N 4.241 124.135 119.914 -0.032 0.000 2.389 5 V HA 0.439 4.559 4.120 -0.000 0.000 0.264 5 V C -0.251 175.846 176.094 0.005 0.000 1.049 5 V CA -0.166 62.131 62.300 -0.005 0.000 0.932 5 V CB 0.787 32.603 31.823 -0.011 0.000 1.011 5 V HN 0.365 nan 8.190 nan 0.000 0.475 6 V N 6.143 126.072 119.914 0.024 0.000 2.644 6 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 6 V C 0.222 176.334 176.094 0.029 0.000 1.053 6 V CA -0.843 61.477 62.300 0.032 0.000 0.987 6 V CB 1.407 33.262 31.823 0.053 0.000 1.006 6 V HN 0.790 nan 8.190 nan 0.000 0.472 7 K N 1.917 122.335 120.400 0.030 0.000 2.267 7 K HA 0.481 4.801 4.320 -0.000 0.000 0.246 7 K C 0.868 177.499 176.600 0.052 0.000 0.954 7 K CA -0.679 55.627 56.287 0.032 0.000 0.824 7 K CB 1.959 34.471 32.500 0.020 0.000 1.167 7 K HN 0.537 nan 8.250 nan 0.000 0.431 8 S N 1.648 117.383 115.700 0.059 0.000 2.359 8 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 8 S C 1.348 176.046 174.600 0.164 0.000 1.039 8 S CA 1.720 59.975 58.200 0.091 0.000 1.042 8 S CB -0.153 63.088 63.200 0.068 0.000 0.915 8 S HN 0.778 nan 8.310 nan 0.000 0.439 9 E N 1.123 121.399 120.200 0.127 0.000 2.505 9 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 9 E C -0.378 176.199 176.600 -0.039 0.000 1.111 9 E CA 0.536 57.012 56.400 0.128 0.000 0.887 9 E CB -0.319 29.420 29.700 0.065 0.000 0.913 9 E HN 0.323 nan 8.360 nan 0.000 0.517 10 D N 0.516 120.913 120.400 -0.004 0.000 2.388 10 D HA 0.009 4.649 4.640 -0.000 0.000 0.221 10 D C 1.087 177.341 176.300 -0.076 0.000 1.133 10 D CA -0.182 53.772 54.000 -0.077 0.000 0.831 10 D CB -0.310 40.480 40.800 -0.016 0.000 0.962 10 D HN 0.422 nan 8.370 nan 0.000 0.502 11 Y N -0.077 120.227 120.300 0.007 0.000 2.403 11 Y HA 0.005 4.555 4.550 -0.000 0.000 0.291 11 Y C 1.894 177.796 175.900 0.004 0.000 1.143 11 Y CA 0.953 59.056 58.100 0.005 0.000 1.257 11 Y CB -0.577 37.884 38.460 0.001 0.000 0.984 11 Y HN -0.045 nan 8.280 nan 0.000 0.550 12 A N 0.893 123.395 122.820 -0.531 0.000 2.178 12 A HA 0.280 4.600 4.320 -0.000 0.000 0.211 12 A C 0.708 178.213 177.584 -0.133 0.000 1.157 12 A CA -0.134 51.727 52.037 -0.293 0.000 0.780 12 A CB -0.505 18.235 19.000 -0.434 0.000 0.828 12 A HN 0.388 nan 8.150 nan 0.000 0.476 13 L N 0.363 121.518 121.223 -0.114 0.000 2.360 13 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 13 L C -2.313 174.554 176.870 -0.005 0.000 1.057 13 L CA -2.282 52.527 54.840 -0.052 0.000 0.803 13 L CB 0.789 42.816 42.059 -0.053 0.000 1.207 13 L HN -0.033 nan 8.230 nan 0.000 0.445 14 P HA 0.031 nan 4.420 nan 0.000 0.264 14 P C -0.949 176.383 177.300 0.053 0.000 1.183 14 P CA 0.094 63.215 63.100 0.036 0.000 0.763 14 P CB 0.606 32.331 31.700 0.042 0.000 0.807 15 S N 1.936 117.675 115.700 0.066 0.000 2.677 15 S HA 0.541 5.011 4.470 -0.000 0.000 0.304 15 S C -1.225 173.455 174.600 0.134 0.000 1.108 15 S CA -0.829 57.430 58.200 0.098 0.000 0.944 15 S CB 0.929 64.175 63.200 0.077 0.000 1.127 15 S HN 0.366 nan 8.310 nan 0.000 0.511 16 Y N 1.156 121.495 120.300 0.065 0.000 2.310 16 Y HA 0.598 5.148 4.550 -0.000 0.000 0.326 16 Y C -0.466 175.479 175.900 0.074 0.000 1.151 16 Y CA -0.404 57.748 58.100 0.087 0.000 1.195 16 Y CB 1.145 39.665 38.460 0.100 0.000 1.210 16 Y HN 0.787 nan 8.280 nan 0.000 0.483 17 V N 2.039 121.561 119.914 -0.653 0.000 2.932 17 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 17 V C -1.587 174.226 176.094 -0.469 0.000 1.147 17 V CA -1.007 61.080 62.300 -0.354 0.000 0.951 17 V CB 2.145 33.862 31.823 -0.176 0.000 1.031 17 V HN 0.704 nan 8.190 nan 0.000 0.426 18 D N 3.599 123.875 120.400 -0.207 0.000 2.454 18 D HA 0.545 5.185 4.640 -0.000 0.000 0.225 18 D C -0.318 175.876 176.300 -0.177 0.000 1.081 18 D CA -0.031 53.874 54.000 -0.158 0.000 0.864 18 D CB 1.191 41.972 40.800 -0.031 0.000 1.040 18 D HN 0.549 nan 8.370 nan 0.000 0.517 19 R N 1.723 122.104 120.500 -0.198 0.000 2.621 19 R HA 0.319 4.659 4.340 -0.000 0.000 0.284 19 R C 1.084 177.234 176.300 -0.249 0.000 0.998 19 R CA -0.666 55.330 56.100 -0.173 0.000 0.895 19 R CB 2.240 32.509 30.300 -0.052 0.000 1.195 19 R HN 0.204 nan 8.270 nan 0.000 0.450 20 R N 0.584 120.919 120.500 -0.274 0.000 2.105 20 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 20 R C 0.728 177.088 176.300 0.100 0.000 1.135 20 R CA 1.948 57.941 56.100 -0.177 0.000 0.967 20 R CB -0.019 30.258 30.300 -0.039 0.000 0.861 20 R HN 0.587 nan 8.270 nan 0.000 0.442 21 D N -1.520 118.923 120.400 0.071 0.000 2.339 21 D HA -0.099 4.541 4.640 -0.000 0.000 0.217 21 D C -0.187 176.226 176.300 0.189 0.000 1.050 21 D CA 0.176 54.246 54.000 0.117 0.000 0.856 21 D CB 0.012 40.861 40.800 0.082 0.000 0.922 21 D HN 0.215 nan 8.370 nan 0.000 0.518 22 Y N 1.020 121.322 120.300 0.003 0.000 2.512 22 Y HA 0.244 4.794 4.550 -0.000 0.000 0.326 22 Y C -1.903 174.006 175.900 0.016 0.000 1.008 22 Y CA -2.029 56.071 58.100 -0.000 0.000 1.139 22 Y CB 1.245 39.681 38.460 -0.041 0.000 1.137 22 Y HN -0.207 nan 8.280 nan 0.000 0.630 23 P HA -0.161 nan 4.420 nan 0.000 0.217 23 P C -0.035 177.291 177.300 0.044 0.000 1.148 23 P CA 1.376 64.556 63.100 0.134 0.000 0.828 23 P CB 0.767 32.576 31.700 0.181 0.000 0.783 24 L N 0.786 121.962 121.223 -0.078 0.000 2.335 24 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 24 L C -2.291 174.506 176.870 -0.122 0.000 1.037 24 L CA -2.263 52.591 54.840 0.024 0.000 0.895 24 L CB 1.016 43.080 42.059 0.008 0.000 1.266 24 L HN -0.168 nan 8.230 nan 0.000 0.439 25 P HA 0.043 nan 4.420 nan 0.000 0.270 25 P C 0.096 177.460 177.300 0.107 0.000 1.227 25 P CA -0.279 62.870 63.100 0.083 0.000 0.788 25 P CB 0.902 32.526 31.700 -0.126 0.000 0.926 26 D N -0.997 119.510 120.400 0.178 0.000 2.219 26 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 26 D C 0.747 177.107 176.300 0.100 0.000 0.970 26 D CA 1.153 55.234 54.000 0.135 0.000 0.851 26 D CB -0.152 40.733 40.800 0.141 0.000 0.943 26 D HN 0.235 nan 8.370 nan 0.000 0.488 27 V N -3.469 116.526 119.914 0.135 0.000 3.102 27 V HA 0.843 4.963 4.120 -0.000 0.000 0.312 27 V C -0.449 175.749 176.094 0.174 0.000 1.135 27 V CA -1.490 60.883 62.300 0.122 0.000 1.022 27 V CB 1.670 33.562 31.823 0.115 0.000 1.056 27 V HN -0.037 nan 8.190 nan 0.000 0.436 28 A N 0.200 123.053 122.820 0.056 0.000 2.371 28 A HA 0.495 4.815 4.320 -0.000 0.000 0.257 28 A C 0.894 178.455 177.584 -0.038 0.000 1.089 28 A CA 0.454 52.473 52.037 -0.031 0.000 0.794 28 A CB -0.109 18.821 19.000 -0.116 0.000 1.029 28 A HN 1.420 nan 8.150 nan 0.000 0.488 29 H N 1.587 120.454 119.070 -0.338 0.000 2.319 29 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 29 H C 0.132 175.274 175.328 -0.310 0.000 1.092 29 H CA 2.315 58.002 56.048 -0.603 0.000 1.302 29 H CB -0.045 29.299 29.762 -0.696 0.000 1.373 29 H HN 0.224 nan 8.280 nan 0.000 0.497 30 V N 2.604 122.266 119.914 -0.419 0.000 2.378 30 V HA 0.172 4.292 4.120 -0.000 0.000 0.288 30 V C 0.798 176.766 176.094 -0.211 0.000 1.016 30 V CA -0.194 61.870 62.300 -0.392 0.000 0.840 30 V CB 1.680 33.288 31.823 -0.357 0.000 0.994 30 V HN 0.594 nan 8.190 nan 0.000 0.431 31 K N 3.115 123.417 120.400 -0.162 0.000 2.276 31 K HA 0.187 4.507 4.320 -0.000 0.000 0.198 31 K C 0.435 176.983 176.600 -0.087 0.000 1.052 31 K CA 0.208 56.433 56.287 -0.103 0.000 0.984 31 K CB 0.264 32.721 32.500 -0.072 0.000 0.836 31 K HN 0.551 nan 8.250 nan 0.000 0.490 32 N N 1.398 120.042 118.700 -0.093 0.000 2.444 32 N HA 0.267 5.007 4.740 -0.000 0.000 0.271 32 N C -1.330 174.136 175.510 -0.073 0.000 1.069 32 N CA -0.441 52.566 53.050 -0.072 0.000 0.965 32 N CB 1.094 39.542 38.487 -0.064 0.000 1.092 32 N HN 0.073 nan 8.380 nan 0.000 0.476 33 L N 1.355 122.545 121.223 -0.056 0.000 2.334 33 L HA 0.487 4.827 4.340 -0.000 0.000 0.276 33 L C 0.662 177.510 176.870 -0.036 0.000 1.014 33 L CA -0.854 53.956 54.840 -0.049 0.000 0.815 33 L CB 1.636 43.670 42.059 -0.042 0.000 1.268 33 L HN 0.565 nan 8.230 nan 0.000 0.428 34 S N 1.393 117.073 115.700 -0.033 0.000 2.661 34 S HA 0.410 4.880 4.470 -0.000 0.000 0.265 34 S C 1.181 175.771 174.600 -0.018 0.000 1.225 34 S CA -0.005 58.181 58.200 -0.024 0.000 0.986 34 S CB 1.389 64.576 63.200 -0.022 0.000 1.008 34 S HN 0.700 nan 8.310 nan 0.000 0.565 35 A N 1.318 124.130 122.820 -0.013 0.000 1.883 35 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 35 A C 2.513 180.094 177.584 -0.006 0.000 1.186 35 A CA 2.343 54.375 52.037 -0.009 0.000 0.624 35 A CB -1.810 17.186 19.000 -0.007 0.000 0.822 35 A HN 1.345 nan 8.150 nan 0.000 0.444 36 S N -0.603 115.093 115.700 -0.006 0.000 2.402 36 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 36 S C 1.928 176.525 174.600 -0.004 0.000 1.021 36 S CA 1.322 59.521 58.200 -0.003 0.000 0.974 36 S CB -0.505 62.694 63.200 -0.002 0.000 0.800 36 S HN 0.684 nan 8.310 nan 0.000 0.484 37 Q N 1.158 120.952 119.800 -0.011 0.000 2.119 37 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 37 Q C 2.247 178.239 176.000 -0.013 0.000 0.972 37 Q CA 1.227 57.021 55.803 -0.015 0.000 0.847 37 Q CB -0.199 28.522 28.738 -0.027 0.000 0.903 37 Q HN 0.597 nan 8.270 nan 0.000 0.433 38 K N 0.503 120.896 120.400 -0.012 0.000 2.097 38 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 38 K C 2.094 178.694 176.600 0.001 0.000 1.049 38 K CA 1.174 57.456 56.287 -0.008 0.000 0.933 38 K CB -0.156 32.339 32.500 -0.008 0.000 0.717 38 K HN 0.135 nan 8.250 nan 0.000 0.442 39 A N 1.245 124.066 122.820 0.003 0.000 1.930 39 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 39 A C 2.054 179.648 177.584 0.017 0.000 1.175 39 A CA 1.015 53.058 52.037 0.010 0.000 0.627 39 A CB -0.392 18.613 19.000 0.009 0.000 0.815 39 A HN 0.224 nan 8.150 nan 0.000 0.443 40 L N -0.433 120.798 121.223 0.014 0.000 2.056 40 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 40 L C 1.996 178.883 176.870 0.028 0.000 1.078 40 L CA 1.942 56.794 54.840 0.020 0.000 0.749 40 L CB -0.443 41.622 42.059 0.009 0.000 0.901 40 L HN 0.125 nan 8.230 nan 0.000 0.433 41 K N -0.126 120.285 120.400 0.018 0.000 2.147 41 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 41 K C 2.025 178.652 176.600 0.046 0.000 1.049 41 K CA 0.922 57.224 56.287 0.025 0.000 0.936 41 K CB -0.267 32.238 32.500 0.007 0.000 0.722 41 K HN 0.414 nan 8.250 nan 0.000 0.446 42 E N 0.829 121.052 120.200 0.037 0.000 2.046 42 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 42 E C 1.970 178.605 176.600 0.058 0.000 0.982 42 E CA 0.816 57.240 56.400 0.041 0.000 0.800 42 E CB -0.038 29.678 29.700 0.027 0.000 0.756 42 E HN 0.256 nan 8.360 nan 0.000 0.449 43 K N 1.157 121.593 120.400 0.060 0.000 2.147 43 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 43 K C 1.989 178.669 176.600 0.133 0.000 1.049 43 K CA 1.337 57.670 56.287 0.077 0.000 0.936 43 K CB -0.001 32.539 32.500 0.066 0.000 0.722 43 K HN 0.033 nan 8.250 nan 0.000 0.446 44 E N 0.739 121.032 120.200 0.155 0.000 2.265 44 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 44 E C 1.044 177.853 176.600 0.348 0.000 0.996 44 E CA 0.977 57.547 56.400 0.284 0.000 0.832 44 E CB 0.203 30.015 29.700 0.186 0.000 0.756 44 E HN 0.272 nan 8.360 nan 0.000 0.491 45 K N 0.034 120.538 120.400 0.172 0.000 2.432 45 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 45 K C 0.774 177.386 176.600 0.019 0.000 1.038 45 K CA 0.338 56.683 56.287 0.096 0.000 0.986 45 K CB 0.382 32.916 32.500 0.056 0.000 0.782 45 K HN 0.059 nan 8.250 nan 0.000 0.485 46 A N 1.144 123.987 122.820 0.038 0.000 2.298 46 A HA 0.261 4.581 4.320 -0.000 0.000 0.302 46 A C -0.026 177.512 177.584 -0.076 0.000 1.177 46 A CA -0.488 51.539 52.037 -0.016 0.000 0.912 46 A CB 0.668 19.680 19.000 0.021 0.000 1.331 46 A HN 0.091 nan 8.150 nan 0.000 0.504 47 S N -0.846 114.805 115.700 -0.082 0.000 2.563 47 S HA 0.002 4.472 4.470 -0.000 0.000 0.294 47 S C 0.378 175.005 174.600 0.044 0.000 1.279 47 S CA -0.129 58.003 58.200 -0.112 0.000 1.069 47 S CB -0.191 62.980 63.200 -0.049 0.000 0.828 47 S HN 0.510 nan 8.310 nan 0.000 0.497 48 W N 3.202 124.511 121.300 0.014 0.000 2.699 48 W HA 0.048 4.708 4.660 -0.000 0.000 0.249 48 W C 2.294 178.823 176.519 0.016 0.000 1.280 48 W CA 0.105 57.461 57.345 0.018 0.000 1.345 48 W CB -1.738 27.736 29.460 0.024 0.000 1.128 48 W HN 0.676 nan 8.180 nan 0.000 0.642 49 S N -0.159 115.654 115.700 0.188 0.000 2.423 49 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 49 S C 1.837 176.493 174.600 0.094 0.000 1.014 49 S CA 1.357 59.627 58.200 0.116 0.000 0.965 49 S CB -0.273 62.967 63.200 0.066 0.000 0.785 49 S HN 0.107 nan 8.310 nan 0.000 0.495 50 S N 0.812 116.570 115.700 0.096 0.000 2.522 50 S HA 0.198 4.668 4.470 -0.000 0.000 0.227 50 S C 0.294 174.944 174.600 0.083 0.000 0.986 50 S CA 0.121 58.366 58.200 0.075 0.000 0.929 50 S CB -0.116 63.122 63.200 0.063 0.000 0.769 50 S HN 0.177 nan 8.310 nan 0.000 0.529 51 L N 2.933 124.224 121.223 0.113 0.000 2.349 51 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 51 L C 0.803 177.710 176.870 0.061 0.000 1.115 51 L CA -0.258 54.637 54.840 0.091 0.000 0.820 51 L CB 0.733 42.857 42.059 0.109 0.000 1.135 51 L HN 0.140 nan 8.230 nan 0.000 0.445 52 S N 3.381 119.106 115.700 0.042 0.000 2.632 52 S HA 0.292 4.762 4.470 -0.000 0.000 0.267 52 S C 1.464 176.077 174.600 0.022 0.000 1.276 52 S CA -0.765 57.453 58.200 0.030 0.000 0.998 52 S CB 0.801 64.016 63.200 0.024 0.000 0.953 52 S HN 0.410 nan 8.310 nan 0.000 0.547 53 I N 1.324 121.903 120.570 0.016 0.000 2.151 53 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 53 I C 1.950 178.071 176.117 0.007 0.000 1.080 53 I CA 1.531 62.835 61.300 0.007 0.000 1.339 53 I CB -1.598 36.404 38.000 0.003 0.000 1.039 53 I HN 0.683 nan 8.210 nan 0.000 0.409 54 D N 0.534 120.940 120.400 0.011 0.000 2.149 54 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 54 D C 2.204 178.515 176.300 0.018 0.000 0.990 54 D CA 1.051 55.059 54.000 0.014 0.000 0.839 54 D CB -0.083 40.726 40.800 0.014 0.000 0.948 54 D HN 0.452 nan 8.370 nan 0.000 0.460 55 E N 0.206 120.416 120.200 0.017 0.000 2.107 55 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 55 E C 1.963 178.568 176.600 0.009 0.000 0.982 55 E CA 0.643 57.053 56.400 0.017 0.000 0.809 55 E CB 0.137 29.851 29.700 0.022 0.000 0.756 55 E HN 0.227 nan 8.360 nan 0.000 0.459 56 K N 0.314 120.715 120.400 0.002 0.000 2.097 56 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 56 K C 2.105 178.722 176.600 0.029 0.000 1.050 56 K CA 0.825 57.101 56.287 -0.017 0.000 0.938 56 K CB 0.033 32.514 32.500 -0.031 0.000 0.718 56 K HN -0.034 nan 8.250 nan 0.000 0.442 57 V N 1.626 121.561 119.914 0.035 0.000 2.427 57 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 57 V C 2.265 178.427 176.094 0.114 0.000 1.051 57 V CA 1.765 64.106 62.300 0.069 0.000 1.048 57 V CB -0.293 31.550 31.823 0.034 0.000 0.666 57 V HN 0.382 nan 8.190 nan 0.000 0.456 58 E N -0.133 120.108 120.200 0.067 0.000 2.106 58 E HA -0.175 4.176 4.350 -0.000 0.000 0.192 58 E C 2.243 178.872 176.600 0.049 0.000 0.984 58 E CA 0.974 57.408 56.400 0.057 0.000 0.806 58 E CB -0.060 29.658 29.700 0.029 0.000 0.750 58 E HN 0.556 nan 8.360 nan 0.000 0.458 59 L N 0.053 121.296 121.223 0.034 0.000 2.093 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 59 L C 2.437 179.319 176.870 0.020 0.000 1.085 59 L CA 1.199 56.035 54.840 -0.006 0.000 0.755 59 L CB -0.456 41.571 42.059 -0.054 0.000 0.904 59 L HN 0.292 nan 8.230 nan 0.000 0.435 60 Y N 0.699 121.003 120.300 0.006 0.000 2.145 60 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 60 Y C 2.671 178.653 175.900 0.136 0.000 1.145 60 Y CA 1.393 59.562 58.100 0.114 0.000 1.148 60 Y CB 0.007 38.544 38.460 0.129 0.000 0.981 60 Y HN -0.031 nan 8.280 nan 0.000 0.507 61 R N 0.299 120.936 120.500 0.228 0.000 2.237 61 R HA -0.075 4.265 4.340 -0.000 0.000 0.219 61 R C 2.142 178.479 176.300 0.061 0.000 1.080 61 R CA 0.945 57.141 56.100 0.160 0.000 0.995 61 R CB -0.825 29.577 30.300 0.171 0.000 0.875 61 R HN 0.459 nan 8.270 nan 0.000 0.462 62 L N 0.066 121.269 121.223 -0.033 0.000 2.131 62 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 62 L C 2.354 179.108 176.870 -0.194 0.000 1.087 62 L CA 0.986 55.767 54.840 -0.099 0.000 0.767 62 L CB -0.236 41.762 42.059 -0.103 0.000 0.917 62 L HN 0.007 nan 8.230 nan 0.000 0.441 63 K N 0.288 120.479 120.400 -0.348 0.000 2.076 63 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 63 K C 0.105 176.227 176.600 -0.798 0.000 1.051 63 K CA 0.988 56.866 56.287 -0.683 0.000 0.949 63 K CB 0.069 31.931 32.500 -1.064 0.000 0.726 63 K HN -0.001 nan 8.250 nan 0.000 0.443 64 F N -0.003 119.800 119.950 -0.245 0.000 2.561 64 F HA 0.381 4.908 4.527 -0.000 0.000 0.321 64 F C 1.193 176.824 175.800 -0.281 0.000 1.065 64 F CA -1.069 56.819 58.000 -0.186 0.000 0.934 64 F CB 1.803 40.571 39.000 -0.387 0.000 1.215 64 F HN -0.253 nan 8.300 nan 0.000 0.471 65 K N 0.528 120.810 120.400 -0.196 0.000 2.020 65 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 65 K C -0.262 176.307 176.600 -0.052 0.000 1.038 65 K CA 0.966 56.939 56.287 -0.523 0.000 0.947 65 K CB 0.201 32.284 32.500 -0.694 0.000 0.744 65 K HN 0.681 nan 8.250 nan 0.000 0.442 66 E N 0.803 121.062 120.200 0.099 0.000 2.227 66 E HA 0.147 4.497 4.350 -0.000 0.000 0.268 66 E C -0.876 175.864 176.600 0.234 0.000 0.907 66 E CA -0.755 55.727 56.400 0.136 0.000 0.786 66 E CB 2.010 31.748 29.700 0.064 0.000 1.191 66 E HN 0.302 nan 8.360 nan 0.000 0.411 67 S N 0.785 116.637 115.700 0.254 0.000 2.624 67 S HA 0.156 4.626 4.470 -0.000 0.000 0.263 67 S C 0.718 175.459 174.600 0.234 0.000 1.287 67 S CA -0.494 57.876 58.200 0.283 0.000 0.990 67 S CB 0.329 63.588 63.200 0.099 0.000 0.950 67 S HN 0.435 nan 8.310 nan 0.000 0.561 68 F N 0.948 120.894 119.950 -0.007 0.000 2.134 68 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 68 F C 2.826 178.618 175.800 -0.013 0.000 1.097 68 F CA 1.228 59.217 58.000 -0.019 0.000 1.264 68 F CB -1.337 37.639 39.000 -0.040 0.000 1.001 68 F HN 0.768 nan 8.300 nan 0.000 0.479 69 A N -0.255 122.666 122.820 0.169 0.000 1.908 69 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 69 A C 2.157 179.774 177.584 0.054 0.000 1.181 69 A CA 2.045 54.132 52.037 0.083 0.000 0.627 69 A CB -0.829 18.198 19.000 0.045 0.000 0.818 69 A HN 0.443 nan 8.150 nan 0.000 0.445 70 E N -0.550 119.683 120.200 0.054 0.000 2.047 70 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 70 E C 2.200 178.810 176.600 0.016 0.000 0.987 70 E CA 1.622 58.044 56.400 0.037 0.000 0.799 70 E CB -0.310 29.419 29.700 0.048 0.000 0.752 70 E HN 0.896 nan 8.360 nan 0.000 0.449 71 M N -0.108 119.487 119.600 -0.008 0.000 2.394 71 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 71 M C 0.683 176.953 176.300 -0.050 0.000 1.073 71 M CA 1.306 56.576 55.300 -0.051 0.000 1.111 71 M CB 0.156 32.679 32.600 -0.128 0.000 1.401 71 M HN -0.159 nan 8.290 nan 0.000 0.448 72 N N 2.167 120.851 118.700 -0.027 0.000 2.268 72 N HA 0.104 4.844 4.740 -0.000 0.000 0.204 72 N C -0.321 175.195 175.510 0.011 0.000 1.124 72 N CA 0.012 53.056 53.050 -0.010 0.000 0.838 72 N CB -0.158 38.337 38.487 0.013 0.000 0.994 72 N HN 0.594 nan 8.380 nan 0.000 0.489 73 R N 0.605 121.113 120.500 0.015 0.000 2.590 73 R HA 0.251 4.591 4.340 -0.000 0.000 0.274 73 R C 0.218 176.535 176.300 0.029 0.000 1.061 73 R CA -0.259 55.855 56.100 0.024 0.000 1.081 73 R CB 0.263 30.578 30.300 0.024 0.000 0.984 73 R HN -0.089 nan 8.270 nan 0.000 0.448 74 S N 1.267 116.991 115.700 0.039 0.000 2.652 74 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 74 S C 0.223 174.867 174.600 0.073 0.000 1.243 74 S CA -0.313 57.920 58.200 0.055 0.000 0.999 74 S CB 1.620 64.853 63.200 0.056 0.000 0.973 74 S HN 0.870 nan 8.310 nan 0.000 0.544 75 T N -1.652 112.964 114.554 0.104 0.000 2.831 75 T HA 0.493 4.843 4.350 -0.000 0.000 0.287 75 T C -0.099 174.699 174.700 0.162 0.000 1.070 75 T CA -1.017 61.144 62.100 0.101 0.000 1.010 75 T CB 0.926 69.835 68.868 0.068 0.000 1.264 75 T HN 0.440 nan 8.240 nan 0.000 0.532 76 N N 0.068 118.810 118.700 0.069 0.000 2.268 76 N HA 0.096 4.836 4.740 -0.000 0.000 0.204 76 N C 1.264 176.671 175.510 -0.173 0.000 1.124 76 N CA 0.018 53.038 53.050 -0.050 0.000 0.838 76 N CB 0.241 38.666 38.487 -0.104 0.000 0.994 76 N HN 0.777 nan 8.380 nan 0.000 0.489 77 E N 0.962 121.155 120.200 -0.012 0.000 2.118 77 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 77 E C 1.650 178.241 176.600 -0.015 0.000 0.992 77 E CA 1.007 57.399 56.400 -0.013 0.000 0.804 77 E CB -0.058 29.673 29.700 0.052 0.000 0.741 77 E HN 0.509 nan 8.360 nan 0.000 0.458 78 W N 1.246 122.554 121.300 0.013 0.000 2.350 78 W HA -0.179 4.481 4.660 -0.000 0.000 0.289 78 W C 1.264 177.797 176.519 0.023 0.000 1.215 78 W CA 0.769 58.124 57.345 0.017 0.000 1.236 78 W CB -0.587 28.882 29.460 0.015 0.000 1.130 78 W HN -0.044 nan 8.180 nan 0.000 0.541 79 K N 0.608 120.374 120.400 -1.057 0.000 2.026 79 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 79 K C 2.259 178.639 176.600 -0.367 0.000 1.048 79 K CA 2.477 58.179 56.287 -0.975 0.000 0.929 79 K CB -0.595 31.332 32.500 -0.955 0.000 0.713 79 K HN -0.002 nan 8.250 nan 0.000 0.439 80 T N 1.206 115.607 114.554 -0.256 0.000 2.708 80 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 80 T C 2.085 176.770 174.700 -0.026 0.000 1.037 80 T CA 1.245 63.276 62.100 -0.114 0.000 1.146 80 T CB -0.215 68.603 68.868 -0.084 0.000 0.865 80 T HN -0.060 nan 8.240 nan 0.000 0.435 81 V N 1.275 121.193 119.914 0.006 0.000 2.237 81 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 81 V C 2.694 178.848 176.094 0.100 0.000 1.046 81 V CA 1.471 63.812 62.300 0.069 0.000 1.007 81 V CB -0.816 31.066 31.823 0.099 0.000 0.638 81 V HN 0.303 nan 8.190 nan 0.000 0.445 82 V N 0.925 120.910 119.914 0.119 0.000 2.343 82 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 82 V C 2.637 178.799 176.094 0.115 0.000 1.051 82 V CA 2.191 64.579 62.300 0.146 0.000 1.036 82 V CB -1.460 30.503 31.823 0.233 0.000 0.654 82 V HN 0.620 nan 8.190 nan 0.000 0.451 83 G N -0.439 108.397 108.800 0.060 0.000 2.418 83 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.217 83 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.217 83 G C 1.760 176.738 174.900 0.130 0.000 1.158 83 G CA 1.036 46.173 45.100 0.061 0.000 0.771 83 G HN 0.605 nan 8.290 nan 0.000 0.545 84 A N 1.134 124.041 122.820 0.145 0.000 1.898 84 A HA 0.323 4.643 4.320 -0.000 0.000 0.216 84 A C 2.817 180.654 177.584 0.423 0.000 1.181 84 A CA 2.124 54.324 52.037 0.271 0.000 0.620 84 A CB -0.776 18.372 19.000 0.247 0.000 0.819 84 A HN 0.756 nan 8.150 nan 0.000 0.442 85 A N -0.337 122.654 122.820 0.284 0.000 1.883 85 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 85 A C 2.263 179.994 177.584 0.244 0.000 1.186 85 A CA 1.913 54.105 52.037 0.259 0.000 0.624 85 A CB -0.580 18.514 19.000 0.156 0.000 0.822 85 A HN 0.531 nan 8.150 nan 0.000 0.444 86 M N -1.973 117.740 119.600 0.189 0.000 2.213 86 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 86 M C 2.106 178.476 176.300 0.117 0.000 1.062 86 M CA 1.666 57.048 55.300 0.137 0.000 1.105 86 M CB -0.410 32.258 32.600 0.113 0.000 1.385 86 M HN 0.590 nan 8.290 nan 0.000 0.417 87 F N 0.537 120.511 119.950 0.040 0.000 2.134 87 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 87 F C 1.644 177.391 175.800 -0.089 0.000 1.097 87 F CA 1.547 59.502 58.000 -0.073 0.000 1.264 87 F CB -0.361 38.515 39.000 -0.206 0.000 1.001 87 F HN -0.071 nan 8.300 nan 0.000 0.479 88 F N 0.298 120.196 119.950 -0.088 0.000 2.259 88 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 88 F C 2.235 178.011 175.800 -0.040 0.000 1.088 88 F CA 1.093 59.031 58.000 -0.104 0.000 1.358 88 F CB -0.466 38.571 39.000 0.062 0.000 1.040 88 F HN -0.055 nan 8.300 nan 0.000 0.505 89 I N -0.545 120.100 120.570 0.126 0.000 2.439 89 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 89 I C 2.685 178.792 176.117 -0.017 0.000 1.139 89 I CA 1.267 62.608 61.300 0.069 0.000 1.438 89 I CB -0.914 37.128 38.000 0.069 0.000 1.085 89 I HN 0.171 nan 8.210 nan 0.000 0.427 90 G N 0.681 109.426 108.800 -0.091 0.000 2.402 90 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 90 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 90 G C 1.589 176.371 174.900 -0.197 0.000 1.162 90 G CA 0.335 45.352 45.100 -0.139 0.000 0.777 90 G HN 0.356 nan 8.290 nan 0.000 0.539 91 F N 2.425 122.097 119.950 -0.464 0.000 2.161 91 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 91 F C 2.693 178.392 175.800 -0.168 0.000 1.089 91 F CA 2.035 59.795 58.000 -0.400 0.000 1.282 91 F CB -0.510 38.153 39.000 -0.561 0.000 1.010 91 F HN 0.103 nan 8.300 nan 0.000 0.485 92 T N 0.641 115.073 114.554 -0.203 0.000 2.720 92 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 92 T C 2.239 176.807 174.700 -0.221 0.000 1.037 92 T CA 1.429 63.411 62.100 -0.196 0.000 1.144 92 T CB -0.846 68.007 68.868 -0.024 0.000 0.864 92 T HN 0.392 nan 8.240 nan 0.000 0.444 93 A N 1.140 123.860 122.820 -0.166 0.000 2.019 93 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 93 A C 2.275 179.772 177.584 -0.145 0.000 1.164 93 A CA 1.047 53.015 52.037 -0.115 0.000 0.644 93 A CB -0.777 18.176 19.000 -0.078 0.000 0.805 93 A HN 0.494 nan 8.150 nan 0.000 0.449 94 L N -0.774 120.294 121.223 -0.259 0.000 2.093 94 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 94 L C 2.442 179.196 176.870 -0.193 0.000 1.085 94 L CA 0.894 55.593 54.840 -0.235 0.000 0.755 94 L CB -0.524 41.327 42.059 -0.347 0.000 0.904 94 L HN 0.395 nan 8.230 nan 0.000 0.435 95 L N -0.593 120.435 121.223 -0.325 0.000 2.093 95 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 95 L C 2.474 179.351 176.870 0.011 0.000 1.085 95 L CA 1.028 55.753 54.840 -0.192 0.000 0.755 95 L CB -0.403 41.495 42.059 -0.268 0.000 0.904 95 L HN 0.274 nan 8.230 nan 0.000 0.435 96 L N -0.434 120.777 121.223 -0.020 0.000 2.093 96 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 96 L C 2.463 179.376 176.870 0.072 0.000 1.085 96 L CA 1.149 56.010 54.840 0.035 0.000 0.755 96 L CB -0.302 41.766 42.059 0.014 0.000 0.904 96 L HN 0.186 nan 8.230 nan 0.000 0.435 97 I N -1.403 119.201 120.570 0.056 0.000 2.179 97 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 97 I C 2.390 178.583 176.117 0.126 0.000 1.088 97 I CA 1.635 62.972 61.300 0.061 0.000 1.357 97 I CB -0.361 37.653 38.000 0.023 0.000 1.051 97 I HN 0.376 nan 8.210 nan 0.000 0.409 98 W N 2.054 123.353 121.300 -0.002 0.000 2.338 98 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 98 W C 2.554 179.148 176.519 0.124 0.000 1.212 98 W CA 2.075 59.484 57.345 0.106 0.000 1.264 98 W CB -0.068 29.429 29.460 0.063 0.000 1.142 98 W HN 0.131 nan 8.180 nan 0.000 0.512 99 E N 0.544 120.938 120.200 0.324 0.000 2.031 99 E HA -0.326 4.024 4.350 -0.000 0.000 0.193 99 E C 2.114 178.611 176.600 -0.171 0.000 0.994 99 E CA 1.719 58.150 56.400 0.051 0.000 0.800 99 E CB -0.287 29.399 29.700 -0.023 0.000 0.752 99 E HN 0.051 nan 8.360 nan 0.000 0.447 100 K N -0.035 120.358 120.400 -0.012 0.000 2.103 100 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 100 K C 1.984 178.558 176.600 -0.044 0.000 1.048 100 K CA 2.066 58.404 56.287 0.085 0.000 0.930 100 K CB -0.471 32.092 32.500 0.105 0.000 0.716 100 K HN 0.253 nan 8.250 nan 0.000 0.444 101 H N -1.830 117.089 119.070 -0.252 0.000 2.333 101 H HA -0.011 4.545 4.556 -0.000 0.000 0.302 101 H C 0.965 175.918 175.328 -0.625 0.000 1.075 101 H CA 2.117 57.889 56.048 -0.459 0.000 1.348 101 H CB 0.070 29.466 29.762 -0.610 0.000 1.393 101 H HN 0.266 nan 8.280 nan 0.000 0.509 102 Y N -1.602 118.395 120.300 -0.505 0.000 2.497 102 Y HA 0.135 4.685 4.550 -0.000 0.000 0.265 102 Y C 1.947 177.555 175.900 -0.488 0.000 1.111 102 Y CA 0.339 58.062 58.100 -0.627 0.000 1.288 102 Y CB 0.745 38.527 38.460 -1.131 0.000 1.082 102 Y HN 0.085 nan 8.280 nan 0.000 0.536 103 V N -2.385 117.348 119.914 -0.303 0.000 2.743 103 V HA -0.014 4.106 4.120 -0.000 0.000 0.237 103 V C 0.267 176.307 176.094 -0.091 0.000 1.113 103 V CA -0.016 62.160 62.300 -0.207 0.000 1.141 103 V CB -0.340 31.320 31.823 -0.271 0.000 0.873 103 V HN 0.053 nan 8.190 nan 0.000 0.486 104 Y N 1.126 121.371 120.300 -0.092 0.000 2.442 104 Y HA 0.454 5.004 4.550 -0.000 0.000 0.330 104 Y C 1.179 177.010 175.900 -0.114 0.000 1.129 104 Y CA -0.049 57.998 58.100 -0.088 0.000 1.365 104 Y CB 0.731 39.141 38.460 -0.084 0.000 1.233 104 Y HN 0.279 nan 8.280 nan 0.000 0.529 105 G N 3.821 112.674 108.800 0.088 0.000 2.531 105 G HA2 0.428 4.388 3.960 -0.000 0.000 0.281 105 G HA3 0.428 4.388 3.960 -0.000 0.000 0.281 105 G C -2.477 172.396 174.900 -0.044 0.000 1.382 105 G CA -1.234 43.862 45.100 -0.007 0.000 1.045 105 G HN 0.433 nan 8.290 nan 0.000 0.533 106 P HA 0.273 nan 4.420 nan 0.000 0.274 106 P C 0.086 177.331 177.300 -0.092 0.000 1.231 106 P CA -0.204 62.852 63.100 -0.073 0.000 0.790 106 P CB 1.163 32.834 31.700 -0.049 0.000 0.951 107 I N -0.855 119.638 120.570 -0.128 0.000 3.021 107 I HA 0.455 4.625 4.170 -0.000 0.000 0.303 107 I C -2.191 173.902 176.117 -0.041 0.000 1.044 107 I CA -2.696 58.509 61.300 -0.158 0.000 1.266 107 I CB -0.928 36.858 38.000 -0.356 0.000 1.447 107 I HN 0.130 nan 8.210 nan 0.000 0.593 108 P HA -0.023 nan 4.420 nan 0.000 0.266 108 P C -0.111 177.170 177.300 -0.031 0.000 1.193 108 P CA 0.299 63.391 63.100 -0.013 0.000 0.770 108 P CB 0.240 31.922 31.700 -0.031 0.000 0.836 109 H N -0.762 118.224 119.070 -0.141 0.000 2.518 109 H HA -0.102 4.454 4.556 -0.000 0.000 0.289 109 H C 1.174 176.269 175.328 -0.389 0.000 1.051 109 H CA 1.601 57.532 56.048 -0.195 0.000 1.280 109 H CB -1.164 28.474 29.762 -0.208 0.000 1.380 109 H HN 0.343 nan 8.280 nan 0.000 0.566 110 T N -2.980 110.948 114.554 -1.043 0.000 3.155 110 T HA -0.083 4.267 4.350 -0.000 0.000 0.264 110 T C 0.985 175.253 174.700 -0.720 0.000 1.160 110 T CA 0.461 61.741 62.100 -1.366 0.000 1.075 110 T CB -0.642 67.397 68.868 -1.382 0.000 0.921 110 T HN 0.365 nan 8.240 nan 0.000 0.533 111 F N 1.319 121.127 119.950 -0.237 0.000 2.727 111 F HA 0.389 4.916 4.527 -0.000 0.000 0.302 111 F C 1.104 176.913 175.800 0.015 0.000 1.097 111 F CA -0.847 57.108 58.000 -0.074 0.000 1.330 111 F CB -0.129 38.819 39.000 -0.088 0.000 1.084 111 F HN 0.175 nan 8.300 nan 0.000 0.578 112 E N 1.099 121.402 120.200 0.172 0.000 2.437 112 E HA -0.103 4.247 4.350 -0.000 0.000 0.263 112 E C 1.273 177.991 176.600 0.197 0.000 1.030 112 E CA 0.085 56.593 56.400 0.181 0.000 0.934 112 E CB 0.581 30.400 29.700 0.199 0.000 0.943 112 E HN 0.320 nan 8.360 nan 0.000 0.444 113 E N 2.648 122.939 120.200 0.151 0.000 2.085 113 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 113 E C 1.735 178.417 176.600 0.136 0.000 0.994 113 E CA 1.635 58.114 56.400 0.133 0.000 0.801 113 E CB 0.143 29.903 29.700 0.099 0.000 0.743 113 E HN 0.616 nan 8.360 nan 0.000 0.453 114 E N -0.060 120.224 120.200 0.139 0.000 2.072 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 114 E C 1.831 178.505 176.600 0.123 0.000 0.985 114 E CA 1.064 57.530 56.400 0.110 0.000 0.801 114 E CB -0.368 29.389 29.700 0.094 0.000 0.750 114 E HN 0.488 nan 8.360 nan 0.000 0.452 115 W N 1.085 122.404 121.300 0.031 0.000 2.335 115 W HA -0.211 4.449 4.660 -0.000 0.000 0.311 115 W C 1.851 178.363 176.519 -0.012 0.000 1.213 115 W CA 1.414 58.768 57.345 0.016 0.000 1.274 115 W CB -0.479 28.997 29.460 0.027 0.000 1.148 115 W HN 0.014 nan 8.180 nan 0.000 0.498 116 V N 1.603 121.691 119.914 0.291 0.000 2.392 116 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 116 V C 2.680 178.831 176.094 0.096 0.000 1.059 116 V CA 2.307 64.714 62.300 0.180 0.000 1.051 116 V CB -1.585 30.331 31.823 0.156 0.000 0.658 116 V HN 0.249 nan 8.190 nan 0.000 0.455 117 A N -0.461 122.403 122.820 0.073 0.000 1.930 117 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 117 A C 2.305 179.870 177.584 -0.031 0.000 1.175 117 A CA 1.826 53.888 52.037 0.042 0.000 0.627 117 A CB -0.348 18.677 19.000 0.042 0.000 0.815 117 A HN 0.551 nan 8.150 nan 0.000 0.443 118 K N -0.818 119.521 120.400 -0.100 0.000 2.031 118 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 118 K C 2.397 178.878 176.600 -0.198 0.000 1.049 118 K CA 1.413 57.587 56.287 -0.189 0.000 0.939 118 K CB -0.192 32.122 32.500 -0.311 0.000 0.717 118 K HN 0.639 nan 8.250 nan 0.000 0.438 119 Q N 0.618 120.290 119.800 -0.214 0.000 2.135 119 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 119 Q C 1.622 177.592 176.000 -0.051 0.000 0.981 119 Q CA 1.924 57.648 55.803 -0.132 0.000 0.856 119 Q CB 0.014 28.741 28.738 -0.018 0.000 0.902 119 Q HN 0.231 nan 8.270 nan 0.000 0.425 120 T N 0.667 115.228 114.554 0.011 0.000 2.777 120 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 120 T C 1.618 176.318 174.700 -0.001 0.000 1.040 120 T CA 1.411 63.578 62.100 0.113 0.000 1.141 120 T CB -0.137 68.856 68.868 0.209 0.000 0.868 120 T HN 0.293 nan 8.240 nan 0.000 0.444 121 K N 0.963 121.299 120.400 -0.107 0.000 2.026 121 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 121 K C 2.541 179.059 176.600 -0.136 0.000 1.048 121 K CA 1.141 57.310 56.287 -0.197 0.000 0.929 121 K CB -0.096 32.295 32.500 -0.182 0.000 0.713 121 K HN 0.130 nan 8.250 nan 0.000 0.439 122 R N 0.375 120.811 120.500 -0.106 0.000 2.091 122 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 122 R C 2.282 178.551 176.300 -0.051 0.000 1.136 122 R CA 1.841 57.890 56.100 -0.084 0.000 0.959 122 R CB -0.143 30.096 30.300 -0.101 0.000 0.856 122 R HN 0.235 nan 8.270 nan 0.000 0.437 123 M N 0.135 119.711 119.600 -0.040 0.000 2.159 123 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 123 M C 2.124 178.476 176.300 0.086 0.000 1.063 123 M CA 1.511 56.794 55.300 -0.028 0.000 1.110 123 M CB -0.099 32.405 32.600 -0.159 0.000 1.374 123 M HN 0.220 nan 8.290 nan 0.000 0.411 124 L N -0.409 120.866 121.223 0.087 0.000 2.156 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 124 L C 1.769 178.702 176.870 0.104 0.000 1.095 124 L CA 0.730 55.600 54.840 0.051 0.000 0.770 124 L CB -0.598 41.211 42.059 -0.417 0.000 0.914 124 L HN 0.254 nan 8.230 nan 0.000 0.439 125 D N 0.243 120.654 120.400 0.018 0.000 2.183 125 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 125 D C 2.089 178.400 176.300 0.017 0.000 0.969 125 D CA 1.275 55.289 54.000 0.024 0.000 0.842 125 D CB -0.006 40.782 40.800 -0.020 0.000 0.957 125 D HN 0.442 nan 8.370 nan 0.000 0.484 126 M N -0.845 118.764 119.600 0.014 0.000 2.563 126 M HA 0.193 4.673 4.480 -0.000 0.000 0.231 126 M C -0.285 176.030 176.300 0.026 0.000 1.136 126 M CA 0.206 55.508 55.300 0.005 0.000 1.026 126 M CB 0.192 32.786 32.600 -0.011 0.000 1.597 126 M HN -0.325 nan 8.290 nan 0.000 0.495 127 K N 0.997 121.440 120.400 0.071 0.000 3.257 127 K HA -0.108 4.212 4.320 -0.000 0.000 0.270 127 K C -0.730 175.945 176.600 0.126 0.000 0.984 127 K CA 0.240 56.596 56.287 0.115 0.000 0.739 127 K CB -2.257 30.255 32.500 0.020 0.000 1.351 127 K HN 0.400 nan 8.250 nan 0.000 0.463 128 V N 0.900 120.896 119.914 0.135 0.000 2.599 128 V HA 0.094 4.214 4.120 -0.000 0.000 0.300 128 V C 1.334 177.541 176.094 0.189 0.000 1.034 128 V CA 0.997 63.349 62.300 0.088 0.000 1.115 128 V CB 0.788 32.576 31.823 -0.059 0.000 0.934 128 V HN 0.712 nan 8.190 nan 0.000 0.485 129 A N 6.575 129.473 122.820 0.130 0.000 2.203 129 A HA -0.113 4.207 4.320 -0.000 0.000 0.279 129 A C -0.703 177.001 177.584 0.200 0.000 1.396 129 A CA 0.671 52.801 52.037 0.156 0.000 0.747 129 A CB -0.934 18.172 19.000 0.177 0.000 1.151 129 A HN 0.820 nan 8.150 nan 0.000 0.345 130 P HA 0.005 nan 4.420 nan 0.000 0.231 130 P C 1.237 178.616 177.300 0.131 0.000 1.168 130 P CA 0.960 64.157 63.100 0.161 0.000 0.779 130 P CB 0.126 31.887 31.700 0.102 0.000 0.844 131 I N -0.591 120.041 120.570 0.104 0.000 2.400 131 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 131 I C 2.491 178.662 176.117 0.090 0.000 1.109 131 I CA 1.553 62.903 61.300 0.083 0.000 1.425 131 I CB -0.398 37.638 38.000 0.061 0.000 1.094 131 I HN -0.094 nan 8.210 nan 0.000 0.425 132 Q N -1.545 118.317 119.800 0.103 0.000 2.451 132 Q HA 0.190 4.530 4.340 -0.000 0.000 0.216 132 Q C 2.044 178.118 176.000 0.123 0.000 0.746 132 Q CA 0.572 56.434 55.803 0.099 0.000 0.940 132 Q CB -0.046 28.736 28.738 0.074 0.000 1.311 132 Q HN 0.374 nan 8.270 nan 0.000 0.481 133 G N 0.421 109.306 108.800 0.142 0.000 2.421 133 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 133 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 133 G C 0.848 175.918 174.900 0.284 0.000 1.171 133 G CA 1.288 46.496 45.100 0.179 0.000 0.775 133 G HN 0.253 nan 8.290 nan 0.000 0.543 134 F N -0.765 119.264 119.950 0.131 0.000 1.832 134 F HA 0.242 4.769 4.527 -0.000 0.000 0.236 134 F C 2.577 178.547 175.800 0.283 0.000 1.180 134 F CA 0.746 58.856 58.000 0.183 0.000 1.297 134 F CB -0.237 38.847 39.000 0.141 0.000 1.748 134 F HN 0.013 nan 8.300 nan 0.000 0.453 135 S N 1.043 117.024 115.700 0.469 0.000 2.419 135 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 135 S C 1.992 176.814 174.600 0.370 0.000 1.019 135 S CA 1.108 59.547 58.200 0.399 0.000 0.982 135 S CB -0.690 62.785 63.200 0.458 0.000 0.789 135 S HN 0.510 nan 8.310 nan 0.000 0.490 136 A N 1.268 124.260 122.820 0.287 0.000 2.125 136 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 136 A C 1.817 179.521 177.584 0.200 0.000 1.156 136 A CA 1.084 53.257 52.037 0.227 0.000 0.671 136 A CB -0.245 18.855 19.000 0.167 0.000 0.794 136 A HN 0.464 nan 8.150 nan 0.000 0.459 137 K N -1.615 118.916 120.400 0.218 0.000 2.417 137 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 137 K C -0.069 176.746 176.600 0.358 0.000 1.023 137 K CA -0.288 56.138 56.287 0.232 0.000 1.122 137 K CB 0.273 32.877 32.500 0.172 0.000 0.850 137 K HN 0.679 nan 8.250 nan 0.000 0.521 138 W N 1.900 123.187 121.300 -0.023 0.000 2.573 138 W HA 0.203 4.863 4.660 -0.000 0.000 0.326 138 W C -1.275 175.051 176.519 -0.322 0.000 1.049 138 W CA -0.603 56.526 57.345 -0.360 0.000 1.220 138 W CB 1.211 30.191 29.460 -0.800 0.000 1.373 138 W HN -0.110 nan 8.180 nan 0.000 0.507 139 D N 4.576 124.433 120.400 -0.905 0.000 2.411 139 D HA 0.044 4.684 4.640 -0.000 0.000 0.225 139 D C 0.478 176.372 176.300 -0.677 0.000 1.156 139 D CA -0.131 53.530 54.000 -0.565 0.000 0.874 139 D CB 0.443 40.961 40.800 -0.470 0.000 1.034 139 D HN 0.343 nan 8.370 nan 0.000 0.502 140 Y N 1.682 121.906 120.300 -0.127 0.000 2.421 140 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 140 Y C 1.874 177.764 175.900 -0.017 0.000 1.136 140 Y CA 0.694 58.832 58.100 0.063 0.000 1.255 140 Y CB 0.344 38.884 38.460 0.133 0.000 0.991 140 Y HN 0.386 nan 8.280 nan 0.000 0.552 141 D N -0.109 120.315 120.400 0.041 0.000 2.146 141 D HA -0.075 4.565 4.640 -0.000 0.000 0.209 141 D C 1.512 177.771 176.300 -0.069 0.000 0.973 141 D CA 1.149 55.150 54.000 0.001 0.000 0.860 141 D CB -0.196 40.601 40.800 -0.005 0.000 1.015 141 D HN 0.264 nan 8.370 nan 0.000 0.465 142 K N 0.882 121.189 120.400 -0.155 0.000 2.487 142 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 142 K C 0.208 176.650 176.600 -0.264 0.000 1.027 142 K CA -0.099 56.076 56.287 -0.186 0.000 1.054 142 K CB 0.004 32.385 32.500 -0.199 0.000 0.824 142 K HN 0.104 nan 8.250 nan 0.000 0.510 143 N N 2.069 120.572 118.700 -0.328 0.000 2.714 143 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 143 N C -1.273 173.825 175.510 -0.686 0.000 1.024 143 N CA 0.916 53.771 53.050 -0.326 0.000 0.726 143 N CB -0.591 37.875 38.487 -0.036 0.000 0.908 143 N HN 0.595 nan 8.380 nan 0.000 0.542 144 E N -0.999 118.324 120.200 -1.461 0.000 2.437 144 E HA 0.265 4.615 4.350 -0.000 0.000 0.280 144 E C -1.125 174.417 176.600 -1.763 0.000 1.044 144 E CA -1.019 54.504 56.400 -1.462 0.000 0.826 144 E CB 0.224 29.576 29.700 -0.579 0.000 1.358 144 E HN 0.183 nan 8.360 nan 0.000 0.459 145 W N 1.754 122.595 121.300 -0.764 0.000 2.251 145 W HA 0.222 4.882 4.660 -0.000 0.000 0.327 145 W C 0.458 176.783 176.519 -0.324 0.000 1.361 145 W CA -0.277 56.859 57.345 -0.349 0.000 1.234 145 W CB 0.639 30.058 29.460 -0.067 0.000 1.212 145 W HN 0.188 nan 8.180 nan 0.000 0.557 146 K N 4.017 124.406 120.400 -0.018 0.000 2.484 146 K HA -0.038 4.282 4.320 -0.000 0.000 0.280 146 K C 0.381 176.984 176.600 0.006 0.000 1.013 146 K CA 0.059 56.317 56.287 -0.048 0.000 1.029 146 K CB 0.414 32.909 32.500 -0.009 0.000 0.902 146 K HN 0.339 nan 8.250 nan 0.000 0.481 147 K N 0.000 120.384 120.400 -0.026 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 147 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543