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 3h16_1_D DATA FIRST_RESID 164 DATA SEQUENCE PPHDIFISHA WEDKADFVEA LAHTLRAAGA EVWYDDFSLR PGDSLRRSID DATA SEQUENCE KGLGSSRFGI VVLSTHFFKK EWPQKELDGL FQXXXXXRSR ILPIWHKVSK DATA SEQUENCE DEVASFSPTM ADKLAFNTST KSVDEIVADL MAIIR 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 164 P HA 0.000 nan 4.420 nan 0.000 0.216 164 P C 0.000 177.222 177.300 -0.129 0.000 1.155 164 P CA 0.000 63.058 63.100 -0.069 0.000 0.800 164 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 165 P HA -0.117 nan 4.420 nan 0.000 0.216 165 P C -0.192 176.709 177.300 -0.665 0.000 1.157 165 P CA 1.688 64.526 63.100 -0.438 0.000 0.880 165 P CB -0.104 31.312 31.700 -0.473 0.000 0.791 166 H N -2.825 116.098 119.070 -0.245 0.000 2.747 166 H HA 0.217 4.772 4.556 -0.003 0.000 0.371 166 H C 0.693 176.028 175.328 0.010 0.000 1.161 166 H CA -0.691 55.251 56.048 -0.176 0.000 1.167 166 H CB 1.214 30.739 29.762 -0.394 0.000 1.732 166 H HN -0.204 nan 8.280 nan 0.000 0.544 167 D N 0.917 121.434 120.400 0.195 0.000 2.106 167 D HA 0.040 4.678 4.640 -0.003 0.000 0.203 167 D C 0.266 176.742 176.300 0.294 0.000 0.977 167 D CA 1.450 55.571 54.000 0.201 0.000 0.844 167 D CB 0.582 41.489 40.800 0.177 0.000 1.002 167 D HN 0.331 nan 8.370 nan 0.000 0.461 168 I N 0.221 120.981 120.570 0.318 0.000 2.647 168 I HA 0.266 4.434 4.170 -0.003 0.000 0.295 168 I C -0.877 175.468 176.117 0.381 0.000 1.078 168 I CA -1.170 60.307 61.300 0.295 0.000 1.048 168 I CB 2.274 40.363 38.000 0.148 0.000 1.239 168 I HN -0.201 nan 8.210 nan 0.000 0.421 169 F N 4.677 124.681 119.950 0.090 0.000 2.556 169 F HA 0.825 5.350 4.527 -0.003 0.000 0.327 169 F C -1.006 174.652 175.800 -0.236 0.000 1.059 169 F CA -1.252 56.629 58.000 -0.198 0.000 0.953 169 F CB 1.003 39.535 39.000 -0.780 0.000 1.227 169 F HN 0.136 nan 8.300 nan 0.000 0.478 170 I N 2.515 122.946 120.570 -0.231 0.000 2.420 170 I HA 0.219 4.387 4.170 -0.003 0.000 0.282 170 I C -0.202 175.983 176.117 0.114 0.000 1.019 170 I CA -0.660 60.537 61.300 -0.171 0.000 1.130 170 I CB 1.467 39.427 38.000 -0.066 0.000 1.262 170 I HN 0.758 nan 8.210 nan 0.000 0.454 171 S N 7.262 122.929 115.700 -0.055 0.000 2.505 171 S HA 0.356 4.825 4.470 -0.003 0.000 0.276 171 S C -0.563 174.186 174.600 0.248 0.000 1.274 171 S CA -0.115 58.185 58.200 0.168 0.000 1.053 171 S CB -0.044 63.194 63.200 0.064 0.000 0.919 171 S HN 0.741 nan 8.310 nan 0.000 0.490 172 H N 0.957 120.144 119.070 0.195 0.000 3.060 172 H HA 0.528 5.082 4.556 -0.003 0.000 0.330 172 H C -0.877 174.638 175.328 0.311 0.000 1.305 172 H CA -0.793 55.385 56.048 0.215 0.000 1.209 172 H CB 0.670 30.512 29.762 0.133 0.000 1.913 172 H HN 0.653 nan 8.280 nan 0.000 0.534 173 A N 2.478 125.496 122.820 0.331 0.000 2.462 173 A HA 0.140 4.459 4.320 -0.003 0.000 0.243 173 A C 1.484 179.141 177.584 0.120 0.000 1.076 173 A CA -0.160 52.010 52.037 0.222 0.000 0.773 173 A CB -0.194 18.918 19.000 0.186 0.000 1.010 173 A HN 0.874 nan 8.150 nan 0.000 0.493 174 W N 2.247 123.557 121.300 0.015 0.000 2.321 174 W HA -0.251 4.407 4.660 -0.003 0.000 0.306 174 W C 0.646 177.201 176.519 0.060 0.000 1.217 174 W CA 1.735 59.101 57.345 0.035 0.000 1.257 174 W CB -1.117 28.342 29.460 -0.001 0.000 1.145 174 W HN 0.816 nan 8.180 nan 0.000 0.509 175 E N 0.663 120.177 120.200 -1.144 0.000 2.273 175 E HA -0.190 4.158 4.350 -0.003 0.000 0.198 175 E C 1.460 177.762 176.600 -0.496 0.000 1.002 175 E CA 1.933 57.629 56.400 -1.174 0.000 0.828 175 E CB -0.430 28.270 29.700 -1.667 0.000 0.747 175 E HN 0.279 nan 8.360 nan 0.000 0.491 176 D N -0.373 119.927 120.400 -0.166 0.000 2.339 176 D HA -0.025 4.613 4.640 -0.003 0.000 0.217 176 D C 1.435 177.790 176.300 0.091 0.000 1.050 176 D CA 0.189 54.213 54.000 0.039 0.000 0.856 176 D CB 0.183 41.072 40.800 0.149 0.000 0.922 176 D HN 0.136 nan 8.370 nan 0.000 0.518 177 K N 1.392 121.885 120.400 0.155 0.000 2.025 177 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 177 K C 2.012 178.632 176.600 0.033 0.000 1.049 177 K CA 1.034 57.383 56.287 0.104 0.000 0.933 177 K CB 0.104 32.827 32.500 0.372 0.000 0.714 177 K HN -0.047 nan 8.250 nan 0.000 0.438 178 A N 1.517 124.378 122.820 0.067 0.000 1.917 178 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 178 A C 1.505 179.106 177.584 0.029 0.000 1.182 178 A CA 2.150 54.222 52.037 0.058 0.000 0.633 178 A CB -0.367 18.668 19.000 0.058 0.000 0.819 178 A HN 0.442 nan 8.150 nan 0.000 0.448 179 D N -2.241 118.177 120.400 0.031 0.000 2.799 179 D HA 0.105 4.744 4.640 -0.003 0.000 0.267 179 D C 1.683 177.989 176.300 0.011 0.000 1.468 179 D CA 0.455 54.479 54.000 0.040 0.000 1.077 179 D CB -0.925 39.927 40.800 0.086 0.000 1.065 179 D HN 0.249 nan 8.370 nan 0.000 0.359 180 F N 2.616 122.523 119.950 -0.072 0.000 2.027 180 F HA -0.286 4.239 4.527 -0.003 0.000 0.297 180 F C 2.321 177.977 175.800 -0.240 0.000 1.129 180 F CA 1.517 59.425 58.000 -0.155 0.000 1.195 180 F CB -0.558 38.335 39.000 -0.179 0.000 0.960 180 F HN -0.229 nan 8.300 nan 0.000 0.485 181 V N 0.559 120.349 119.914 -0.206 0.000 2.220 181 V HA -0.395 3.724 4.120 -0.003 0.000 0.250 181 V C 2.327 178.042 176.094 -0.633 0.000 1.056 181 V CA 2.525 64.526 62.300 -0.499 0.000 1.016 181 V CB -0.932 30.474 31.823 -0.694 0.000 0.639 181 V HN 0.394 nan 8.190 nan 0.000 0.446 182 E N -0.189 119.697 120.200 -0.522 0.000 2.171 182 E HA -0.237 4.111 4.350 -0.003 0.000 0.197 182 E C 2.254 178.679 176.600 -0.291 0.000 0.997 182 E CA 1.285 57.407 56.400 -0.463 0.000 0.810 182 E CB -0.320 29.283 29.700 -0.162 0.000 0.738 182 E HN 0.637 nan 8.360 nan 0.000 0.467 183 A N 1.326 123.990 122.820 -0.260 0.000 1.841 183 A HA -0.176 4.142 4.320 -0.003 0.000 0.214 183 A C 2.180 179.577 177.584 -0.312 0.000 1.195 183 A CA 1.182 53.095 52.037 -0.206 0.000 0.611 183 A CB -0.713 18.144 19.000 -0.239 0.000 0.835 183 A HN 0.253 nan 8.150 nan 0.000 0.443 184 L N 0.040 120.931 121.223 -0.554 0.000 2.021 184 L HA -0.192 4.146 4.340 -0.003 0.000 0.215 184 L C 2.609 179.258 176.870 -0.368 0.000 1.074 184 L CA 2.604 57.110 54.840 -0.558 0.000 0.760 184 L CB -0.926 40.665 42.059 -0.780 0.000 0.889 184 L HN 0.372 nan 8.230 nan 0.000 0.433 185 A N -1.625 120.944 122.820 -0.418 0.000 1.877 185 A HA -0.230 4.088 4.320 -0.003 0.000 0.216 185 A C 2.232 179.697 177.584 -0.197 0.000 1.186 185 A CA 1.704 53.547 52.037 -0.322 0.000 0.620 185 A CB -0.957 17.741 19.000 -0.503 0.000 0.822 185 A HN 0.696 nan 8.150 nan 0.000 0.443 186 H N -0.305 118.700 119.070 -0.109 0.000 2.389 186 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 186 H C 2.291 177.577 175.328 -0.070 0.000 1.081 186 H CA 1.838 57.854 56.048 -0.053 0.000 1.345 186 H CB -0.716 29.016 29.762 -0.050 0.000 1.393 186 H HN 0.449 nan 8.280 nan 0.000 0.520 187 T N 1.373 115.924 114.554 -0.004 0.000 2.788 187 T HA -0.080 4.268 4.350 -0.003 0.000 0.268 187 T C 2.406 177.074 174.700 -0.053 0.000 1.044 187 T CA 0.649 62.718 62.100 -0.051 0.000 1.139 187 T CB -0.241 68.554 68.868 -0.121 0.000 0.867 187 T HN 0.186 nan 8.240 nan 0.000 0.454 188 L N 0.098 121.278 121.223 -0.071 0.000 2.156 188 L HA -0.003 4.335 4.340 -0.003 0.000 0.208 188 L C 2.818 179.686 176.870 -0.003 0.000 1.095 188 L CA 1.172 55.979 54.840 -0.054 0.000 0.770 188 L CB -0.281 41.737 42.059 -0.067 0.000 0.914 188 L HN 0.149 nan 8.230 nan 0.000 0.439 189 R N -0.237 120.281 120.500 0.030 0.000 2.090 189 R HA -0.018 4.320 4.340 -0.003 0.000 0.228 189 R C 2.153 178.481 176.300 0.046 0.000 1.110 189 R CA 1.047 57.184 56.100 0.062 0.000 0.973 189 R CB -0.353 30.017 30.300 0.116 0.000 0.869 189 R HN 0.249 nan 8.270 nan 0.000 0.440 190 A N 0.519 123.361 122.820 0.036 0.000 2.248 190 A HA 0.079 4.397 4.320 -0.003 0.000 0.210 190 A C 1.661 179.247 177.584 0.004 0.000 1.174 190 A CA 1.264 53.312 52.037 0.018 0.000 0.750 190 A CB -0.190 18.814 19.000 0.007 0.000 0.780 190 A HN 0.364 nan 8.150 nan 0.000 0.478 191 A N -2.388 120.433 122.820 0.002 0.000 2.469 191 A HA 0.486 4.804 4.320 -0.003 0.000 0.245 191 A C 1.484 179.070 177.584 0.003 0.000 1.221 191 A CA 0.906 52.939 52.037 -0.007 0.000 0.946 191 A CB -0.262 18.723 19.000 -0.023 0.000 1.049 191 A HN 1.726 nan 8.150 nan 0.000 0.529 192 G N -1.399 107.410 108.800 0.015 0.000 2.141 192 G HA2 0.152 4.110 3.960 -0.003 0.000 0.231 192 G HA3 0.152 4.110 3.960 -0.003 0.000 0.231 192 G C 0.363 175.281 174.900 0.030 0.000 0.984 192 G CA 0.226 45.339 45.100 0.021 0.000 0.660 192 G HN 1.581 nan 8.290 nan 0.000 0.525 193 A N -0.364 122.477 122.820 0.036 0.000 2.293 193 A HA 0.767 5.085 4.320 -0.003 0.000 0.302 193 A C 0.216 177.848 177.584 0.080 0.000 1.119 193 A CA 0.026 52.096 52.037 0.055 0.000 0.823 193 A CB 0.968 19.998 19.000 0.049 0.000 1.097 193 A HN 0.659 nan 8.150 nan 0.000 0.491 194 E N 1.172 121.431 120.200 0.098 0.000 2.089 194 E HA 0.482 4.830 4.350 -0.003 0.000 0.284 194 E C -1.021 175.713 176.600 0.224 0.000 1.023 194 E CA 0.029 56.507 56.400 0.130 0.000 0.819 194 E CB 0.480 30.219 29.700 0.064 0.000 1.076 194 E HN 0.370 nan 8.360 nan 0.000 0.396 195 V N 5.304 125.373 119.914 0.258 0.000 2.823 195 V HA 0.700 4.819 4.120 -0.003 0.000 0.312 195 V C -0.792 175.554 176.094 0.421 0.000 1.072 195 V CA -0.984 61.514 62.300 0.330 0.000 0.937 195 V CB 1.498 33.457 31.823 0.226 0.000 1.013 195 V HN 0.701 nan 8.190 nan 0.000 0.430 196 W N 4.047 125.391 121.300 0.074 0.000 3.167 196 W HA 0.697 5.355 4.660 -0.003 0.000 0.324 196 W C -1.295 175.354 176.519 0.217 0.000 1.230 196 W CA -1.817 55.510 57.345 -0.031 0.000 1.184 196 W CB 0.748 29.988 29.460 -0.366 0.000 1.414 196 W HN 0.729 nan 8.180 nan 0.000 0.551 197 Y N -1.951 118.465 120.300 0.194 0.000 2.772 197 Y HA 0.245 4.793 4.550 -0.003 0.000 0.287 197 Y C 1.198 177.235 175.900 0.228 0.000 0.985 197 Y CA 0.026 58.278 58.100 0.253 0.000 1.207 197 Y CB -0.381 38.170 38.460 0.151 0.000 1.425 197 Y HN 0.245 nan 8.280 nan 0.000 0.587 198 D N 1.904 122.127 120.400 -0.295 0.000 2.190 198 D HA -0.150 4.489 4.640 -0.003 0.000 0.200 198 D C 0.614 176.804 176.300 -0.183 0.000 0.992 198 D CA 1.833 55.742 54.000 -0.152 0.000 0.854 198 D CB -0.013 40.668 40.800 -0.199 0.000 0.936 198 D HN 0.505 nan 8.370 nan 0.000 0.462 199 D N -0.930 119.183 120.400 -0.479 0.000 2.319 199 D HA 0.008 4.646 4.640 -0.003 0.000 0.230 199 D C 0.381 176.037 176.300 -1.074 0.000 1.094 199 D CA 0.057 53.574 54.000 -0.805 0.000 0.856 199 D CB -0.024 40.111 40.800 -1.108 0.000 0.915 199 D HN 0.266 nan 8.370 nan 0.000 0.517 200 F N 0.038 119.929 119.950 -0.098 0.000 2.735 200 F HA 0.194 4.719 4.527 -0.003 0.000 0.308 200 F C 0.754 176.452 175.800 -0.169 0.000 1.112 200 F CA -0.468 57.500 58.000 -0.054 0.000 1.235 200 F CB 0.313 39.354 39.000 0.067 0.000 1.027 200 F HN -0.349 nan 8.300 nan 0.000 0.528 201 S N 2.151 117.776 115.700 -0.125 0.000 2.505 201 S HA 0.446 4.914 4.470 -0.003 0.000 0.276 201 S C -0.022 174.547 174.600 -0.052 0.000 1.274 201 S CA -0.321 57.691 58.200 -0.312 0.000 1.053 201 S CB 0.468 63.664 63.200 -0.006 0.000 0.919 201 S HN 0.133 nan 8.310 nan 0.000 0.490 202 L N 4.598 125.843 121.223 0.036 0.000 2.292 202 L HA 0.525 4.863 4.340 -0.003 0.000 0.284 202 L C 0.666 177.700 176.870 0.273 0.000 1.065 202 L CA -0.296 54.671 54.840 0.212 0.000 0.806 202 L CB 0.717 42.999 42.059 0.373 0.000 1.175 202 L HN 0.451 nan 8.230 nan 0.000 0.431 203 R N 2.838 123.443 120.500 0.174 0.000 2.854 203 R HA 0.457 4.795 4.340 -0.003 0.000 0.271 203 R C -2.558 173.740 176.300 -0.003 0.000 0.996 203 R CA -2.113 54.032 56.100 0.076 0.000 0.961 203 R CB 1.691 31.919 30.300 -0.119 0.000 1.182 203 R HN 0.259 nan 8.270 nan 0.000 0.479 204 P HA -0.012 nan 4.420 nan 0.000 0.258 204 P C 0.315 177.555 177.300 -0.101 0.000 1.187 204 P CA 1.120 64.138 63.100 -0.136 0.000 0.767 204 P CB 0.336 31.975 31.700 -0.102 0.000 0.770 205 G N 2.026 110.768 108.800 -0.097 0.000 2.192 205 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.193 205 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.193 205 G C -0.220 174.698 174.900 0.030 0.000 0.999 205 G CA -0.534 44.544 45.100 -0.035 0.000 0.659 205 G HN 0.453 nan 8.290 nan 0.000 0.503 206 D N 0.426 120.885 120.400 0.099 0.000 2.253 206 D HA 0.541 5.180 4.640 -0.003 0.000 0.249 206 D C 0.286 176.750 176.300 0.275 0.000 1.049 206 D CA 0.219 54.317 54.000 0.163 0.000 0.929 206 D CB 1.625 42.541 40.800 0.192 0.000 1.176 206 D HN 0.105 nan 8.370 nan 0.000 0.437 207 S N 1.525 117.314 115.700 0.149 0.000 2.473 207 S HA 0.079 4.547 4.470 -0.003 0.000 0.312 207 S C 1.158 175.758 174.600 -0.000 0.000 1.087 207 S CA -0.736 57.531 58.200 0.112 0.000 1.077 207 S CB -0.104 63.128 63.200 0.053 0.000 1.065 207 S HN 0.395 nan 8.310 nan 0.000 0.510 208 L N 6.273 127.403 121.223 -0.156 0.000 1.997 208 L HA -0.128 4.210 4.340 -0.003 0.000 0.216 208 L C 2.494 179.242 176.870 -0.204 0.000 1.074 208 L CA 2.193 56.752 54.840 -0.468 0.000 0.763 208 L CB -0.719 40.767 42.059 -0.956 0.000 0.890 208 L HN 0.804 nan 8.230 nan 0.000 0.434 209 R N -0.728 119.700 120.500 -0.120 0.000 2.080 209 R HA -0.230 4.108 4.340 -0.003 0.000 0.236 209 R C 2.572 178.852 176.300 -0.034 0.000 1.137 209 R CA 1.959 58.022 56.100 -0.062 0.000 0.943 209 R CB -0.406 29.878 30.300 -0.027 0.000 0.846 209 R HN 0.412 nan 8.270 nan 0.000 0.431 210 R N 0.072 120.560 120.500 -0.020 0.000 2.103 210 R HA -0.185 4.153 4.340 -0.003 0.000 0.234 210 R C 2.422 178.718 176.300 -0.008 0.000 1.132 210 R CA 2.237 58.331 56.100 -0.011 0.000 0.925 210 R CB -0.695 29.602 30.300 -0.005 0.000 0.842 210 R HN 0.260 nan 8.270 nan 0.000 0.430 211 S N 0.305 116.005 115.700 -0.000 0.000 2.380 211 S HA -0.191 4.277 4.470 -0.003 0.000 0.229 211 S C 2.087 176.741 174.600 0.090 0.000 1.050 211 S CA 1.795 60.027 58.200 0.053 0.000 1.100 211 S CB -0.370 62.874 63.200 0.075 0.000 0.984 211 S HN 0.367 nan 8.310 nan 0.000 0.434 212 I N 2.183 122.792 120.570 0.064 0.000 2.185 212 I HA -0.206 3.962 4.170 -0.003 0.000 0.246 212 I C 2.218 178.316 176.117 -0.032 0.000 1.088 212 I CA 1.804 63.155 61.300 0.085 0.000 1.347 212 I CB -1.593 36.440 38.000 0.055 0.000 1.041 212 I HN 0.417 nan 8.210 nan 0.000 0.415 213 D N 0.486 120.869 120.400 -0.028 0.000 2.097 213 D HA -0.199 4.439 4.640 -0.003 0.000 0.197 213 D C 2.159 178.410 176.300 -0.081 0.000 0.984 213 D CA 1.057 55.032 54.000 -0.042 0.000 0.826 213 D CB -0.161 40.629 40.800 -0.016 0.000 0.973 213 D HN 0.355 nan 8.370 nan 0.000 0.460 214 K N 0.754 121.123 120.400 -0.052 0.000 2.113 214 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 214 K C 2.027 178.580 176.600 -0.078 0.000 1.047 214 K CA 1.697 57.974 56.287 -0.017 0.000 0.928 214 K CB -0.294 32.210 32.500 0.005 0.000 0.716 214 K HN 0.098 nan 8.250 nan 0.000 0.446 215 G N 1.343 109.887 108.800 -0.427 0.000 2.434 215 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.214 215 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.214 215 G C 1.505 175.910 174.900 -0.826 0.000 1.202 215 G CA 0.737 44.977 45.100 -1.434 0.000 0.788 215 G HN 0.242 nan 8.290 nan 0.000 0.539 216 L N 0.990 121.918 121.223 -0.491 0.000 2.127 216 L HA 0.015 4.353 4.340 -0.003 0.000 0.211 216 L C 2.717 179.569 176.870 -0.030 0.000 1.089 216 L CA 0.740 55.538 54.840 -0.071 0.000 0.757 216 L CB -0.361 41.715 42.059 0.028 0.000 0.899 216 L HN 0.320 nan 8.230 nan 0.000 0.434 217 G N -1.415 107.362 108.800 -0.038 0.000 3.279 217 G HA2 0.063 4.021 3.960 -0.003 0.000 0.230 217 G HA3 0.063 4.021 3.960 -0.003 0.000 0.230 217 G C 0.877 175.810 174.900 0.055 0.000 1.230 217 G CA 0.725 45.832 45.100 0.011 0.000 0.891 217 G HN 0.494 nan 8.290 nan 0.000 0.518 218 S N -2.674 113.079 115.700 0.089 0.000 2.551 218 S HA 0.248 4.716 4.470 -0.003 0.000 0.236 218 S C 0.173 174.886 174.600 0.188 0.000 0.915 218 S CA -0.116 58.177 58.200 0.154 0.000 1.525 218 S CB 0.451 63.837 63.200 0.310 0.000 1.256 218 S HN 0.103 nan 8.310 nan 0.000 0.641 219 S N 0.834 116.646 115.700 0.186 0.000 2.599 219 S HA 0.574 5.043 4.470 -0.003 0.000 0.287 219 S C 0.426 175.098 174.600 0.121 0.000 1.105 219 S CA -1.034 57.321 58.200 0.257 0.000 0.899 219 S CB 2.232 65.752 63.200 0.534 0.000 1.100 219 S HN 0.268 nan 8.310 nan 0.000 0.482 220 R N -0.041 120.488 120.500 0.048 0.000 2.062 220 R HA 0.186 4.524 4.340 -0.003 0.000 0.226 220 R C -0.456 175.585 176.300 -0.431 0.000 1.125 220 R CA 1.313 57.267 56.100 -0.244 0.000 0.966 220 R CB 0.031 30.159 30.300 -0.287 0.000 0.861 220 R HN 0.474 nan 8.270 nan 0.000 0.433 221 F N -1.338 118.726 119.950 0.189 0.000 2.611 221 F HA 0.567 5.092 4.527 -0.003 0.000 0.324 221 F C 0.370 176.221 175.800 0.084 0.000 1.061 221 F CA -1.216 56.868 58.000 0.142 0.000 0.954 221 F CB 1.929 40.971 39.000 0.070 0.000 1.301 221 F HN -0.112 nan 8.300 nan 0.000 0.482 222 G N 1.671 110.533 108.800 0.103 0.000 2.609 222 G HA2 0.671 4.629 3.960 -0.003 0.000 0.308 222 G HA3 0.671 4.629 3.960 -0.003 0.000 0.308 222 G C -1.429 173.192 174.900 -0.464 0.000 1.369 222 G CA -0.526 44.104 45.100 -0.783 0.000 0.958 222 G HN 0.530 nan 8.290 nan 0.000 0.499 223 I N 1.913 122.153 120.570 -0.550 0.000 2.353 223 I HA 0.323 4.491 4.170 -0.003 0.000 0.293 223 I C -0.384 175.568 176.117 -0.275 0.000 0.992 223 I CA -0.868 60.276 61.300 -0.260 0.000 1.268 223 I CB 2.050 39.934 38.000 -0.193 0.000 1.387 223 I HN 0.024 nan 8.210 nan 0.000 0.478 224 V N 7.313 127.137 119.914 -0.150 0.000 2.378 224 V HA 0.223 4.341 4.120 -0.003 0.000 0.288 224 V C 0.044 176.013 176.094 -0.209 0.000 1.016 224 V CA -0.742 61.433 62.300 -0.208 0.000 0.840 224 V CB 1.747 33.418 31.823 -0.252 0.000 0.994 224 V HN 0.372 nan 8.190 nan 0.000 0.431 225 V N 6.987 126.778 119.914 -0.204 0.000 2.370 225 V HA 0.219 4.337 4.120 -0.003 0.000 0.257 225 V C 0.253 176.090 176.094 -0.427 0.000 1.064 225 V CA -0.046 62.153 62.300 -0.169 0.000 0.975 225 V CB 0.602 32.422 31.823 -0.005 0.000 1.067 225 V HN 0.606 nan 8.190 nan 0.000 0.485 226 L N 6.530 127.507 121.223 -0.411 0.000 2.268 226 L HA 0.461 4.799 4.340 -0.003 0.000 0.289 226 L C 0.560 177.266 176.870 -0.273 0.000 1.064 226 L CA 0.282 54.770 54.840 -0.586 0.000 0.824 226 L CB 0.658 42.459 42.059 -0.429 0.000 1.202 226 L HN 0.827 nan 8.230 nan 0.000 0.433 227 S N 0.127 115.695 115.700 -0.220 0.000 2.806 227 S HA 0.420 4.888 4.470 -0.003 0.000 0.306 227 S C 0.772 175.388 174.600 0.027 0.000 1.167 227 S CA -0.525 57.645 58.200 -0.051 0.000 0.847 227 S CB 1.566 64.752 63.200 -0.024 0.000 1.216 227 S HN 0.402 nan 8.310 nan 0.000 0.532 228 T N 1.283 115.826 114.554 -0.018 0.000 2.674 228 T HA -0.112 4.237 4.350 -0.003 0.000 0.265 228 T C 1.498 176.134 174.700 -0.105 0.000 1.039 228 T CA 1.865 63.937 62.100 -0.046 0.000 1.150 228 T CB -0.827 67.912 68.868 -0.214 0.000 0.864 228 T HN 0.631 nan 8.240 nan 0.000 0.427 229 H N -0.247 118.801 119.070 -0.037 0.000 2.422 229 H HA -0.045 4.510 4.556 -0.003 0.000 0.298 229 H C 2.082 177.365 175.328 -0.075 0.000 1.098 229 H CA 1.197 57.196 56.048 -0.082 0.000 1.315 229 H CB -0.560 29.123 29.762 -0.132 0.000 1.382 229 H HN 0.398 nan 8.280 nan 0.000 0.523 230 F N 0.551 120.432 119.950 -0.116 0.000 2.206 230 F HA -0.133 4.392 4.527 -0.003 0.000 0.298 230 F C 1.788 177.401 175.800 -0.311 0.000 1.090 230 F CA 0.840 58.730 58.000 -0.185 0.000 1.323 230 F CB -0.271 38.511 39.000 -0.363 0.000 1.028 230 F HN -0.105 nan 8.300 nan 0.000 0.492 231 F N 0.628 120.487 119.950 -0.151 0.000 2.293 231 F HA -0.002 4.523 4.527 -0.003 0.000 0.297 231 F C 2.110 177.500 175.800 -0.684 0.000 1.089 231 F CA 0.677 58.284 58.000 -0.655 0.000 1.377 231 F CB -0.751 37.537 39.000 -1.187 0.000 1.051 231 F HN -0.221 nan 8.300 nan 0.000 0.511 232 K N 0.490 120.744 120.400 -0.244 0.000 2.360 232 K HA -0.122 4.196 4.320 -0.003 0.000 0.201 232 K C 1.558 177.990 176.600 -0.280 0.000 1.046 232 K CA 0.704 56.897 56.287 -0.157 0.000 0.940 232 K CB -0.302 32.158 32.500 -0.067 0.000 0.748 232 K HN 0.205 nan 8.250 nan 0.000 0.465 233 K N 1.130 121.217 120.400 -0.521 0.000 2.574 233 K HA -0.065 4.254 4.320 -0.003 0.000 0.193 233 K C -0.195 175.819 176.600 -0.976 0.000 1.035 233 K CA 0.155 55.932 56.287 -0.849 0.000 0.982 233 K CB -0.195 31.493 32.500 -1.354 0.000 0.795 233 K HN 0.283 nan 8.250 nan 0.000 0.491 234 E N 0.243 120.072 120.200 -0.618 0.000 2.197 234 E HA -0.212 4.137 4.350 -0.003 0.000 0.184 234 E C -0.940 175.485 176.600 -0.292 0.000 1.439 234 E CA 0.145 56.370 56.400 -0.291 0.000 0.688 234 E CB -1.449 28.172 29.700 -0.131 0.000 1.090 234 E HN 0.265 nan 8.360 nan 0.000 0.341 235 W N 0.386 121.645 121.300 -0.068 0.000 2.079 235 W HA 0.242 4.900 4.660 -0.003 0.000 0.354 235 W C -1.546 174.994 176.519 0.034 0.000 1.302 235 W CA -1.742 55.569 57.345 -0.056 0.000 1.281 235 W CB -0.097 29.291 29.460 -0.119 0.000 1.165 235 W HN 0.092 nan 8.180 nan 0.000 0.603 236 P HA 0.027 nan 4.420 nan 0.000 0.281 236 P C 0.631 178.047 177.300 0.194 0.000 1.252 236 P CA -0.188 63.029 63.100 0.195 0.000 0.778 236 P CB 1.017 32.808 31.700 0.152 0.000 0.895 237 Q N 2.227 122.128 119.800 0.168 0.000 2.118 237 Q HA -0.262 4.076 4.340 -0.003 0.000 0.211 237 Q C 1.577 177.655 176.000 0.131 0.000 0.998 237 Q CA 1.847 57.745 55.803 0.158 0.000 0.872 237 Q CB -0.142 28.667 28.738 0.119 0.000 0.925 237 Q HN 0.423 nan 8.270 nan 0.000 0.414 238 K N 0.696 121.157 120.400 0.101 0.000 2.026 238 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 238 K C 2.001 178.639 176.600 0.063 0.000 1.048 238 K CA 1.075 57.408 56.287 0.077 0.000 0.929 238 K CB -0.291 32.245 32.500 0.062 0.000 0.713 238 K HN 0.338 nan 8.250 nan 0.000 0.439 239 E N 0.697 120.933 120.200 0.059 0.000 2.097 239 E HA -0.169 4.179 4.350 -0.003 0.000 0.196 239 E C 2.151 178.739 176.600 -0.019 0.000 1.000 239 E CA 1.050 57.456 56.400 0.011 0.000 0.804 239 E CB -0.081 29.622 29.700 0.005 0.000 0.740 239 E HN 0.182 nan 8.360 nan 0.000 0.454 240 L N 0.790 122.043 121.223 0.051 0.000 2.005 240 L HA -0.208 4.130 4.340 -0.003 0.000 0.207 240 L C 2.086 178.992 176.870 0.061 0.000 1.072 240 L CA 1.064 55.949 54.840 0.074 0.000 0.744 240 L CB -0.414 41.784 42.059 0.230 0.000 0.895 240 L HN 0.083 nan 8.230 nan 0.000 0.433 241 D N 0.313 120.782 120.400 0.115 0.000 2.117 241 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 241 D C 2.064 178.426 176.300 0.103 0.000 0.987 241 D CA 1.572 55.658 54.000 0.143 0.000 0.829 241 D CB -0.373 40.504 40.800 0.128 0.000 0.961 241 D HN 0.343 nan 8.370 nan 0.000 0.460 242 G N 0.352 109.181 108.800 0.048 0.000 2.848 242 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.208 242 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.208 242 G C 1.379 176.259 174.900 -0.033 0.000 1.152 242 G CA -0.108 45.010 45.100 0.030 0.000 0.789 242 G HN 0.188 nan 8.290 nan 0.000 0.531 243 L N -0.866 120.265 121.223 -0.153 0.000 2.465 243 L HA 0.329 4.668 4.340 -0.003 0.000 0.224 243 L C 1.060 177.642 176.870 -0.480 0.000 1.145 243 L CA 1.113 55.728 54.840 -0.376 0.000 0.834 243 L CB -0.174 41.520 42.059 -0.608 0.000 0.944 243 L HN 0.168 nan 8.230 nan 0.000 0.451 244 F N -1.707 118.284 119.950 0.068 0.000 2.688 244 F HA 0.338 4.863 4.527 -0.002 0.000 0.310 244 F C 1.040 176.877 175.800 0.061 0.000 1.098 244 F CA -0.652 57.388 58.000 0.067 0.000 1.228 244 F CB -0.158 38.885 39.000 0.071 0.000 1.042 244 F HN 0.045 nan 8.300 nan 0.000 0.557 252 S N 0.237 116.018 115.700 0.136 0.000 2.614 252 S HA 0.258 4.726 4.470 -0.003 0.000 0.265 252 S C 1.062 175.824 174.600 0.270 0.000 1.303 252 S CA -0.297 58.011 58.200 0.179 0.000 1.000 252 S CB 0.974 64.282 63.200 0.181 0.000 0.935 252 S HN 0.282 nan 8.310 nan 0.000 0.551 253 R N 1.390 122.060 120.500 0.284 0.000 2.308 253 R HA 0.367 4.705 4.340 -0.003 0.000 0.202 253 R C -0.198 176.354 176.300 0.419 0.000 0.898 253 R CA 0.215 56.560 56.100 0.408 0.000 1.046 253 R CB 0.111 30.532 30.300 0.202 0.000 1.026 253 R HN 0.528 nan 8.270 nan 0.000 0.512 254 I N 2.527 123.273 120.570 0.293 0.000 2.321 254 I HA 0.212 4.380 4.170 -0.003 0.000 0.291 254 I C -0.501 175.766 176.117 0.249 0.000 0.998 254 I CA -0.559 60.879 61.300 0.231 0.000 1.227 254 I CB 1.442 39.551 38.000 0.181 0.000 1.368 254 I HN -0.092 nan 8.210 nan 0.000 0.466 255 L N 8.892 130.212 121.223 0.161 0.000 2.295 255 L HA 0.483 4.821 4.340 -0.003 0.000 0.281 255 L C -2.372 174.611 176.870 0.190 0.000 1.018 255 L CA -1.851 53.087 54.840 0.163 0.000 0.841 255 L CB 0.924 43.060 42.059 0.129 0.000 1.218 255 L HN 0.300 nan 8.230 nan 0.000 0.424 256 P HA 0.371 nan 4.420 nan 0.000 0.281 256 P C -0.717 176.757 177.300 0.289 0.000 1.249 256 P CA -0.271 62.983 63.100 0.257 0.000 0.810 256 P CB 1.985 33.907 31.700 0.370 0.000 1.008 257 I N 1.624 122.350 120.570 0.261 0.000 2.468 257 I HA 0.250 4.418 4.170 -0.003 0.000 0.285 257 I C -0.475 175.841 176.117 0.332 0.000 1.039 257 I CA -0.718 60.762 61.300 0.300 0.000 1.074 257 I CB 1.354 39.473 38.000 0.199 0.000 1.228 257 I HN 0.224 nan 8.210 nan 0.000 0.436 258 W N 5.104 126.439 121.300 0.058 0.000 2.287 258 W HA 0.290 4.949 4.660 -0.002 0.000 0.313 258 W C 0.187 176.734 176.519 0.047 0.000 1.267 258 W CA -0.111 57.265 57.345 0.051 0.000 1.201 258 W CB 0.091 29.588 29.460 0.061 0.000 1.196 258 W HN 0.365 nan 8.180 nan 0.000 0.536 259 H N 3.035 122.114 119.070 0.015 0.000 3.078 259 H HA 0.224 4.778 4.556 -0.003 0.000 0.319 259 H C 0.020 175.291 175.328 -0.095 0.000 0.995 259 H CA -1.389 54.561 56.048 -0.164 0.000 1.417 259 H CB 0.400 29.817 29.762 -0.574 0.000 1.598 259 H HN 0.540 nan 8.280 nan 0.000 0.515 260 K N 2.125 122.398 120.400 -0.212 0.000 3.071 260 K HA -0.147 4.171 4.320 -0.003 0.000 0.265 260 K C -0.524 176.020 176.600 -0.094 0.000 1.060 260 K CA 1.127 57.285 56.287 -0.215 0.000 0.767 260 K CB -1.765 30.474 32.500 -0.435 0.000 1.241 260 K HN 0.329 nan 8.250 nan 0.000 0.486 261 V N -2.529 117.390 119.914 0.010 0.000 2.960 261 V HA 0.754 4.872 4.120 -0.003 0.000 0.315 261 V C 0.389 176.530 176.094 0.077 0.000 1.087 261 V CA -0.509 61.801 62.300 0.017 0.000 0.982 261 V CB 2.111 33.926 31.823 -0.013 0.000 1.039 261 V HN 0.241 nan 8.190 nan 0.000 0.437 262 S N 1.183 116.908 115.700 0.042 0.000 2.651 262 S HA 0.455 4.923 4.470 -0.003 0.000 0.291 262 S C 0.730 175.397 174.600 0.112 0.000 1.141 262 S CA -0.219 58.038 58.200 0.096 0.000 1.027 262 S CB 1.718 64.948 63.200 0.050 0.000 1.043 262 S HN 0.966 nan 8.310 nan 0.000 0.530 263 K N 0.562 121.101 120.400 0.231 0.000 2.032 263 K HA -0.164 4.154 4.320 -0.003 0.000 0.209 263 K C 0.939 177.594 176.600 0.091 0.000 1.048 263 K CA 1.946 58.400 56.287 0.280 0.000 0.927 263 K CB -0.379 32.273 32.500 0.252 0.000 0.712 263 K HN 0.692 nan 8.250 nan 0.000 0.441 264 D N 0.400 120.828 120.400 0.047 0.000 2.218 264 D HA -0.177 4.462 4.640 -0.003 0.000 0.204 264 D C 1.725 177.992 176.300 -0.055 0.000 0.976 264 D CA 0.952 54.949 54.000 -0.005 0.000 0.853 264 D CB 0.060 40.856 40.800 -0.007 0.000 0.939 264 D HN 0.468 nan 8.370 nan 0.000 0.481 265 E N 0.611 120.777 120.200 -0.057 0.000 2.016 265 E HA -0.123 4.226 4.350 -0.003 0.000 0.190 265 E C 2.170 178.667 176.600 -0.171 0.000 0.985 265 E CA 0.670 57.022 56.400 -0.079 0.000 0.802 265 E CB 0.144 29.817 29.700 -0.045 0.000 0.762 265 E HN -0.068 nan 8.360 nan 0.000 0.448 266 V N 1.574 121.303 119.914 -0.310 0.000 2.332 266 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 266 V C 2.479 178.432 176.094 -0.236 0.000 1.055 266 V CA 1.897 63.882 62.300 -0.526 0.000 1.038 266 V CB -0.843 30.594 31.823 -0.643 0.000 0.651 266 V HN 0.473 nan 8.190 nan 0.000 0.450 267 A N 0.490 123.242 122.820 -0.113 0.000 2.070 267 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 267 A C 2.375 179.895 177.584 -0.105 0.000 1.159 267 A CA 1.912 53.919 52.037 -0.051 0.000 0.656 267 A CB -0.553 18.440 19.000 -0.013 0.000 0.800 267 A HN 0.721 nan 8.150 nan 0.000 0.453 268 S N -2.269 113.302 115.700 -0.216 0.000 2.603 268 S HA 0.188 4.656 4.470 -0.003 0.000 0.220 268 S C 1.050 175.324 174.600 -0.543 0.000 0.967 268 S CA 0.413 58.391 58.200 -0.370 0.000 0.920 268 S CB -0.485 62.428 63.200 -0.479 0.000 0.773 268 S HN 0.383 nan 8.310 nan 0.000 0.529 269 F N 1.155 121.016 119.950 -0.149 0.000 2.680 269 F HA 0.467 4.992 4.527 -0.003 0.000 0.290 269 F C 1.095 176.912 175.800 0.028 0.000 1.114 269 F CA -0.166 57.800 58.000 -0.057 0.000 1.333 269 F CB 0.671 39.617 39.000 -0.091 0.000 1.091 269 F HN 0.290 nan 8.300 nan 0.000 0.606 270 S N -0.072 115.724 115.700 0.160 0.000 2.325 270 S HA 0.288 4.756 4.470 -0.003 0.000 0.228 270 S C -2.499 172.175 174.600 0.122 0.000 0.942 270 S CA -0.866 57.433 58.200 0.166 0.000 1.070 270 S CB 0.679 64.033 63.200 0.258 0.000 1.232 270 S HN -0.210 nan 8.310 nan 0.000 0.405 271 P HA -0.099 nan 4.420 nan 0.000 0.217 271 P C 1.480 178.845 177.300 0.107 0.000 1.148 271 P CA 1.413 64.558 63.100 0.074 0.000 0.828 271 P CB 0.109 31.838 31.700 0.050 0.000 0.783 272 T N -0.899 113.732 114.554 0.129 0.000 2.614 272 T HA -0.205 4.143 4.350 -0.003 0.000 0.263 272 T C 1.754 176.567 174.700 0.188 0.000 1.055 272 T CA 1.488 63.676 62.100 0.147 0.000 1.162 272 T CB -0.918 68.054 68.868 0.172 0.000 0.863 272 T HN 0.092 nan 8.240 nan 0.000 0.414 273 M N 0.918 120.681 119.600 0.272 0.000 2.108 273 M HA -0.180 4.298 4.480 -0.003 0.000 0.257 273 M C 2.187 178.687 176.300 0.334 0.000 1.071 273 M CA 1.893 57.407 55.300 0.357 0.000 1.093 273 M CB -0.286 32.587 32.600 0.455 0.000 1.345 273 M HN 0.307 nan 8.290 nan 0.000 0.403 274 A N -0.907 122.078 122.820 0.275 0.000 2.239 274 A HA -0.111 4.207 4.320 -0.003 0.000 0.209 274 A C 1.340 179.121 177.584 0.329 0.000 1.171 274 A CA 1.457 53.718 52.037 0.373 0.000 0.768 274 A CB -0.411 18.706 19.000 0.194 0.000 0.790 274 A HN 0.563 nan 8.150 nan 0.000 0.478 275 D N -1.191 119.322 120.400 0.188 0.000 2.454 275 D HA 0.062 4.700 4.640 -0.003 0.000 0.214 275 D C 0.518 176.818 176.300 -0.000 0.000 1.088 275 D CA 0.135 54.180 54.000 0.076 0.000 0.855 275 D CB 0.170 41.002 40.800 0.052 0.000 1.025 275 D HN 0.387 nan 8.370 nan 0.000 0.502 276 K N 2.150 122.546 120.400 -0.007 0.000 2.349 276 K HA 0.146 4.464 4.320 -0.003 0.000 0.289 276 K C 0.117 176.595 176.600 -0.203 0.000 1.064 276 K CA -0.267 55.939 56.287 -0.136 0.000 0.947 276 K CB 0.441 32.771 32.500 -0.284 0.000 1.007 276 K HN -0.027 nan 8.250 nan 0.000 0.478 277 L N 3.620 124.701 121.223 -0.236 0.000 2.525 277 L HA 0.059 4.398 4.340 -0.003 0.000 0.278 277 L C 0.422 177.066 176.870 -0.377 0.000 1.218 277 L CA 0.177 54.824 54.840 -0.321 0.000 0.878 277 L CB 0.460 42.356 42.059 -0.270 0.000 1.127 277 L HN 0.826 nan 8.230 nan 0.000 0.492 278 A N 3.008 125.546 122.820 -0.470 0.000 2.567 278 A HA 0.743 5.062 4.320 -0.003 0.000 0.289 278 A C -1.092 176.232 177.584 -0.433 0.000 1.177 278 A CA -0.661 51.127 52.037 -0.417 0.000 0.694 278 A CB 0.656 19.548 19.000 -0.181 0.000 1.292 278 A HN 0.352 nan 8.150 nan 0.000 0.425 279 F N 1.580 121.460 119.950 -0.117 0.000 2.450 279 F HA 0.453 4.979 4.527 -0.003 0.000 0.339 279 F C 0.895 176.663 175.800 -0.054 0.000 1.146 279 F CA 0.499 58.452 58.000 -0.078 0.000 1.267 279 F CB 0.768 39.752 39.000 -0.026 0.000 1.178 279 F HN 0.515 nan 8.300 nan 0.000 0.585 280 N N 0.315 119.122 118.700 0.178 0.000 2.549 280 N HA 0.032 4.771 4.740 -0.003 0.000 0.290 280 N C 0.355 175.958 175.510 0.154 0.000 1.122 280 N CA -0.105 53.026 53.050 0.135 0.000 0.885 280 N CB 1.387 39.848 38.487 -0.044 0.000 1.455 280 N HN 0.637 nan 8.380 nan 0.000 0.521 281 T N -0.639 114.032 114.554 0.195 0.000 3.118 281 T HA -0.128 4.220 4.350 -0.003 0.000 0.269 281 T C 1.432 176.227 174.700 0.160 0.000 1.166 281 T CA 1.499 63.714 62.100 0.192 0.000 1.073 281 T CB -0.204 68.820 68.868 0.260 0.000 0.884 281 T HN 0.401 nan 8.240 nan 0.000 0.550 282 S N 0.654 116.432 115.700 0.130 0.000 2.503 282 S HA 0.028 4.496 4.470 -0.003 0.000 0.215 282 S C 1.945 176.580 174.600 0.058 0.000 1.003 282 S CA 0.445 58.700 58.200 0.091 0.000 0.910 282 S CB -0.316 62.935 63.200 0.086 0.000 0.790 282 S HN 0.711 nan 8.310 nan 0.000 0.514 283 T N -1.436 113.148 114.554 0.049 0.000 3.000 283 T HA 0.413 4.761 4.350 -0.003 0.000 0.248 283 T C 0.378 175.099 174.700 0.035 0.000 1.034 283 T CA -0.215 61.899 62.100 0.023 0.000 1.060 283 T CB 0.028 68.890 68.868 -0.011 0.000 0.983 283 T HN 0.230 nan 8.240 nan 0.000 0.482 284 K N 1.721 122.156 120.400 0.058 0.000 2.385 284 K HA 0.620 4.938 4.320 -0.003 0.000 0.248 284 K C -0.495 176.141 176.600 0.059 0.000 0.955 284 K CA -0.755 55.566 56.287 0.057 0.000 0.816 284 K CB 2.328 34.876 32.500 0.080 0.000 1.250 284 K HN 0.291 nan 8.250 nan 0.000 0.434 285 S N -0.361 115.361 115.700 0.036 0.000 2.669 285 S HA 0.139 4.607 4.470 -0.003 0.000 0.270 285 S C 1.273 175.876 174.600 0.005 0.000 1.225 285 S CA -0.833 57.385 58.200 0.031 0.000 0.991 285 S CB 1.102 64.310 63.200 0.014 0.000 0.987 285 S HN 0.295 nan 8.310 nan 0.000 0.552 286 V N 1.146 121.054 119.914 -0.010 0.000 2.490 286 V HA -0.137 3.981 4.120 -0.003 0.000 0.250 286 V C 2.161 178.191 176.094 -0.106 0.000 1.061 286 V CA 2.045 64.298 62.300 -0.078 0.000 1.064 286 V CB -1.044 30.688 31.823 -0.151 0.000 0.670 286 V HN 0.819 nan 8.190 nan 0.000 0.461 287 D N 0.308 120.664 120.400 -0.073 0.000 2.088 287 D HA -0.179 4.459 4.640 -0.003 0.000 0.191 287 D C 2.226 178.483 176.300 -0.073 0.000 0.992 287 D CA 1.608 55.567 54.000 -0.069 0.000 0.831 287 D CB -0.247 40.526 40.800 -0.044 0.000 0.973 287 D HN 0.552 nan 8.370 nan 0.000 0.447 288 E N 0.198 120.368 120.200 -0.050 0.000 2.097 288 E HA -0.167 4.181 4.350 -0.003 0.000 0.196 288 E C 2.381 178.935 176.600 -0.078 0.000 1.000 288 E CA 0.623 56.999 56.400 -0.040 0.000 0.804 288 E CB -0.107 29.588 29.700 -0.008 0.000 0.740 288 E HN 0.351 nan 8.360 nan 0.000 0.454 289 I N 0.560 121.052 120.570 -0.129 0.000 2.252 289 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 289 I C 2.303 178.184 176.117 -0.393 0.000 1.102 289 I CA 0.699 61.810 61.300 -0.315 0.000 1.385 289 I CB -0.133 37.674 38.000 -0.322 0.000 1.064 289 I HN -0.005 nan 8.210 nan 0.000 0.414 290 V N 1.078 120.838 119.914 -0.256 0.000 2.407 290 V HA -0.273 3.846 4.120 -0.003 0.000 0.248 290 V C 2.697 178.693 176.094 -0.164 0.000 1.055 290 V CA 1.851 64.020 62.300 -0.218 0.000 1.049 290 V CB -0.979 30.749 31.823 -0.158 0.000 0.662 290 V HN 0.475 nan 8.190 nan 0.000 0.455 291 A N 0.266 123.012 122.820 -0.123 0.000 1.858 291 A HA -0.251 4.067 4.320 -0.003 0.000 0.216 291 A C 1.999 179.540 177.584 -0.071 0.000 1.190 291 A CA 2.033 54.025 52.037 -0.076 0.000 0.617 291 A CB -0.705 18.265 19.000 -0.049 0.000 0.827 291 A HN 0.527 nan 8.150 nan 0.000 0.443 292 D N 0.035 120.389 120.400 -0.076 0.000 2.182 292 D HA -0.120 4.519 4.640 -0.003 0.000 0.201 292 D C 1.876 178.145 176.300 -0.052 0.000 0.986 292 D CA 0.926 54.921 54.000 -0.007 0.000 0.847 292 D CB -0.333 40.550 40.800 0.139 0.000 0.942 292 D HN 0.464 nan 8.370 nan 0.000 0.467 293 L N -0.055 121.048 121.223 -0.201 0.000 2.109 293 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 293 L C 2.342 179.142 176.870 -0.117 0.000 1.086 293 L CA 0.557 55.273 54.840 -0.205 0.000 0.760 293 L CB -0.203 41.676 42.059 -0.300 0.000 0.910 293 L HN 0.009 nan 8.230 nan 0.000 0.437 294 M N -0.525 119.024 119.600 -0.084 0.000 2.229 294 M HA -0.121 4.357 4.480 -0.003 0.000 0.264 294 M C 2.544 178.832 176.300 -0.020 0.000 1.063 294 M CA 1.691 56.968 55.300 -0.039 0.000 1.114 294 M CB -1.355 31.227 32.600 -0.031 0.000 1.387 294 M HN 0.252 nan 8.290 nan 0.000 0.420 295 A N 0.363 123.169 122.820 -0.024 0.000 1.933 295 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 295 A C 2.238 179.816 177.584 -0.010 0.000 1.175 295 A CA 1.310 53.343 52.037 -0.007 0.000 0.628 295 A CB -0.777 18.222 19.000 -0.001 0.000 0.814 295 A HN 0.477 nan 8.150 nan 0.000 0.444 296 I N -0.635 119.907 120.570 -0.047 0.000 2.439 296 I HA -0.188 3.980 4.170 -0.003 0.000 0.251 296 I C 2.193 178.271 176.117 -0.065 0.000 1.139 296 I CA 0.956 62.190 61.300 -0.109 0.000 1.438 296 I CB -0.276 37.572 38.000 -0.253 0.000 1.085 296 I HN 0.301 nan 8.210 nan 0.000 0.427 297 I N 0.308 120.873 120.570 -0.007 0.000 2.233 297 I HA -0.149 4.019 4.170 -0.003 0.000 0.243 297 I C 1.591 177.796 176.117 0.146 0.000 1.093 297 I CA 0.860 62.256 61.300 0.160 0.000 1.380 297 I CB -0.151 37.923 38.000 0.124 0.000 1.067 297 I HN 0.131 nan 8.210 nan 0.000 0.413 298 R N 0.000 120.545 120.500 0.075 0.000 2.786 298 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 298 R CA 0.000 56.137 56.100 0.061 0.000 0.921 298 R CB 0.000 30.321 30.300 0.035 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535