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 1xj6_1_A DATA FIRST_RESID 153 DATA SEQUENCE PDAMIVIDGH GIIQLFSTAA ERLFGWSELE AIGQNVNILM PEPDRSRHDS DATA SEQUENCE YISRYRTTSD PHIIGIGRIV TGKRRDGTTF PMHLSIGEMQ SGGEPYFTGF DATA SEQUENCE VRDLT 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 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P C 0.000 177.231 177.300 -0.114 0.000 1.155 153 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 153 P CB 0.000 31.659 31.700 -0.069 0.000 0.726 154 D N 1.741 122.046 120.400 -0.157 0.000 2.352 154 D HA 0.409 5.048 4.640 -0.001 0.000 0.238 154 D C 0.561 176.789 176.300 -0.119 0.000 1.286 154 D CA 0.335 54.265 54.000 -0.117 0.000 0.923 154 D CB 0.651 41.381 40.800 -0.116 0.000 1.146 154 D HN 0.364 nan 8.370 nan 0.000 0.471 155 A N 0.048 122.846 122.820 -0.037 0.000 2.306 155 A HA 0.558 4.878 4.320 -0.001 0.000 0.314 155 A C -0.413 177.184 177.584 0.021 0.000 1.164 155 A CA -0.478 51.542 52.037 -0.028 0.000 0.822 155 A CB 0.710 19.716 19.000 0.011 0.000 1.130 155 A HN 0.477 nan 8.150 nan 0.000 0.496 156 M N 2.538 122.139 119.600 0.002 0.000 2.383 156 M HA 0.750 5.230 4.480 -0.001 0.000 0.325 156 M C -1.552 174.789 176.300 0.069 0.000 1.092 156 M CA -0.139 55.233 55.300 0.120 0.000 0.961 156 M CB 0.886 33.556 32.600 0.116 0.000 1.672 156 M HN 0.514 nan 8.290 nan 0.000 0.438 157 I N 4.593 125.247 120.570 0.140 0.000 2.619 157 I HA 0.581 4.751 4.170 -0.001 0.000 0.292 157 I C -1.330 174.885 176.117 0.163 0.000 1.100 157 I CA -1.016 60.362 61.300 0.130 0.000 1.043 157 I CB 2.386 40.457 38.000 0.117 0.000 1.239 157 I HN 0.418 nan 8.210 nan 0.000 0.420 158 V N 6.316 126.333 119.914 0.171 0.000 2.540 158 V HA 0.583 4.703 4.120 -0.001 0.000 0.302 158 V C -0.205 176.008 176.094 0.199 0.000 1.035 158 V CA -0.563 61.844 62.300 0.179 0.000 0.873 158 V CB 2.046 33.958 31.823 0.150 0.000 0.992 158 V HN 0.597 nan 8.190 nan 0.000 0.428 159 I N 0.687 121.397 120.570 0.233 0.000 2.892 159 I HA 0.820 4.990 4.170 -0.001 0.000 0.306 159 I C -0.532 175.719 176.117 0.224 0.000 1.078 159 I CA -0.882 60.546 61.300 0.213 0.000 1.032 159 I CB 2.338 40.449 38.000 0.185 0.000 1.229 159 I HN 0.637 nan 8.210 nan 0.000 0.435 160 D N 2.611 123.075 120.400 0.105 0.000 2.478 160 D HA 0.260 4.900 4.640 -0.001 0.000 0.269 160 D C 1.336 177.583 176.300 -0.087 0.000 1.232 160 D CA -0.225 53.669 54.000 -0.175 0.000 1.059 160 D CB 0.490 41.165 40.800 -0.208 0.000 1.104 160 D HN 0.761 nan 8.370 nan 0.000 0.566 161 G N -1.863 106.754 108.800 -0.306 0.000 2.535 161 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 161 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 161 G C 0.817 175.584 174.900 -0.222 0.000 1.122 161 G CA 0.588 45.577 45.100 -0.186 0.000 0.769 161 G HN 0.552 nan 8.290 nan 0.000 0.549 162 H N -0.555 118.537 119.070 0.036 0.000 2.542 162 H HA 0.256 4.811 4.556 -0.001 0.000 0.283 162 H C 1.994 177.341 175.328 0.031 0.000 1.059 162 H CA 0.131 56.193 56.048 0.023 0.000 1.162 162 H CB 0.379 30.139 29.762 -0.003 0.000 1.539 162 H HN 0.370 nan 8.280 nan 0.000 0.543 163 G N 1.219 110.097 108.800 0.130 0.000 2.159 163 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.256 163 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.256 163 G C 0.149 175.090 174.900 0.070 0.000 0.977 163 G CA -0.095 45.071 45.100 0.110 0.000 0.652 163 G HN 0.207 nan 8.290 nan 0.000 0.531 164 I N 1.712 122.327 120.570 0.076 0.000 2.371 164 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 164 I C 1.391 177.536 176.117 0.047 0.000 1.028 164 I CA -1.298 60.024 61.300 0.037 0.000 1.345 164 I CB 0.716 38.743 38.000 0.046 0.000 1.407 164 I HN 0.059 nan 8.210 nan 0.000 0.501 165 I N 6.649 127.220 120.570 0.002 0.000 2.683 165 I HA -0.090 4.079 4.170 -0.001 0.000 0.286 165 I C 1.322 177.474 176.117 0.058 0.000 1.175 165 I CA 0.294 61.612 61.300 0.030 0.000 1.429 165 I CB 0.527 38.498 38.000 -0.049 0.000 1.371 165 I HN 0.576 nan 8.210 nan 0.000 0.569 166 Q N 5.399 125.268 119.800 0.115 0.000 2.391 166 Q HA 0.347 4.687 4.340 -0.001 0.000 0.243 166 Q C -0.529 175.535 176.000 0.107 0.000 0.874 166 Q CA 0.482 56.355 55.803 0.117 0.000 0.950 166 Q CB 0.978 29.821 28.738 0.174 0.000 1.103 166 Q HN 0.478 nan 8.270 nan 0.000 0.544 167 L N -0.301 121.007 121.223 0.142 0.000 2.445 167 L HA 0.464 4.803 4.340 -0.001 0.000 0.262 167 L C -1.383 175.645 176.870 0.264 0.000 0.974 167 L CA -0.393 54.542 54.840 0.159 0.000 0.822 167 L CB 2.349 44.474 42.059 0.111 0.000 1.339 167 L HN -0.127 nan 8.230 nan 0.000 0.409 168 F N 1.897 121.878 119.950 0.052 0.000 2.659 168 F HA 0.535 5.061 4.527 -0.001 0.000 0.342 168 F C 0.359 176.208 175.800 0.081 0.000 1.168 168 F CA -0.572 57.468 58.000 0.067 0.000 1.003 168 F CB 1.581 40.614 39.000 0.055 0.000 1.267 168 F HN 0.539 nan 8.300 nan 0.000 0.463 169 S N 2.472 118.133 115.700 -0.066 0.000 2.596 169 S HA 0.132 4.601 4.470 -0.001 0.000 0.260 169 S C 1.178 175.751 174.600 -0.045 0.000 1.336 169 S CA 0.118 58.297 58.200 -0.034 0.000 0.993 169 S CB 1.144 64.315 63.200 -0.048 0.000 0.923 169 S HN 0.665 nan 8.310 nan 0.000 0.567 170 T N 1.868 116.424 114.554 0.003 0.000 2.699 170 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 170 T C 2.147 176.843 174.700 -0.007 0.000 1.036 170 T CA 1.789 63.902 62.100 0.023 0.000 1.147 170 T CB -1.028 67.850 68.868 0.017 0.000 0.862 170 T HN 0.850 nan 8.240 nan 0.000 0.446 171 A N 1.305 124.099 122.820 -0.044 0.000 1.972 171 A HA 0.177 4.497 4.320 -0.001 0.000 0.219 171 A C 2.631 180.173 177.584 -0.069 0.000 1.169 171 A CA 1.738 53.742 52.037 -0.055 0.000 0.635 171 A CB -0.989 17.973 19.000 -0.063 0.000 0.810 171 A HN 0.522 nan 8.150 nan 0.000 0.446 172 A N -0.123 122.599 122.820 -0.163 0.000 1.972 172 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 172 A C 1.888 179.479 177.584 0.012 0.000 1.169 172 A CA 1.548 53.426 52.037 -0.265 0.000 0.635 172 A CB -0.446 17.871 19.000 -1.138 0.000 0.810 172 A HN 0.653 nan 8.150 nan 0.000 0.446 173 E N -0.291 119.971 120.200 0.103 0.000 2.051 173 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 173 E C 2.304 179.033 176.600 0.215 0.000 0.991 173 E CA 1.278 57.901 56.400 0.371 0.000 0.799 173 E CB -0.197 29.673 29.700 0.283 0.000 0.748 173 E HN 0.581 nan 8.360 nan 0.000 0.449 174 R N 0.248 120.795 120.500 0.079 0.000 2.096 174 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 174 R C 2.296 178.549 176.300 -0.078 0.000 1.127 174 R CA 0.864 56.962 56.100 -0.003 0.000 0.968 174 R CB -0.262 30.016 30.300 -0.037 0.000 0.861 174 R HN 0.071 nan 8.270 nan 0.000 0.440 175 L N -0.839 120.310 121.223 -0.124 0.000 2.044 175 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 175 L C 1.763 178.366 176.870 -0.446 0.000 1.075 175 L CA 1.764 56.366 54.840 -0.397 0.000 0.747 175 L CB -0.223 41.516 42.059 -0.532 0.000 0.903 175 L HN 0.047 nan 8.230 nan 0.000 0.435 176 F N -1.471 118.566 119.950 0.146 0.000 2.714 176 F HA 0.317 4.844 4.527 -0.001 0.000 0.294 176 F C 1.862 177.751 175.800 0.147 0.000 1.120 176 F CA 0.580 58.751 58.000 0.286 0.000 1.398 176 F CB -0.057 39.313 39.000 0.617 0.000 1.120 176 F HN 0.139 nan 8.300 nan 0.000 0.589 177 G N -0.721 108.219 108.800 0.232 0.000 2.175 177 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 177 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 177 G C -0.198 174.667 174.900 -0.057 0.000 0.982 177 G CA -0.355 44.740 45.100 -0.008 0.000 0.641 177 G HN 0.260 nan 8.290 nan 0.000 0.527 178 W N 1.658 123.087 121.300 0.215 0.000 2.512 178 W HA 0.678 5.338 4.660 -0.001 0.000 0.335 178 W C 0.952 177.540 176.519 0.115 0.000 1.088 178 W CA -0.227 57.166 57.345 0.080 0.000 1.236 178 W CB 1.207 30.609 29.460 -0.097 0.000 1.307 178 W HN 0.444 nan 8.180 nan 0.000 0.567 179 S N 0.064 115.937 115.700 0.289 0.000 2.632 179 S HA 0.089 4.558 4.470 -0.001 0.000 0.267 179 S C 1.030 175.728 174.600 0.164 0.000 1.276 179 S CA -0.384 57.944 58.200 0.215 0.000 0.998 179 S CB 1.521 64.805 63.200 0.139 0.000 0.953 179 S HN 0.717 nan 8.310 nan 0.000 0.547 180 E N -0.090 120.237 120.200 0.211 0.000 2.058 180 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 180 E C 1.568 178.192 176.600 0.041 0.000 0.997 180 E CA 1.193 57.707 56.400 0.190 0.000 0.801 180 E CB -0.210 29.613 29.700 0.205 0.000 0.746 180 E HN 0.634 nan 8.360 nan 0.000 0.450 181 L N 1.413 122.664 121.223 0.047 0.000 2.083 181 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 181 L C 2.156 179.012 176.870 -0.024 0.000 1.083 181 L CA 1.750 56.599 54.840 0.016 0.000 0.752 181 L CB -0.540 41.538 42.059 0.032 0.000 0.899 181 L HN 0.175 nan 8.230 nan 0.000 0.433 182 E N -1.126 119.066 120.200 -0.013 0.000 2.072 182 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 182 E C 2.251 178.716 176.600 -0.226 0.000 0.982 182 E CA 0.983 57.364 56.400 -0.032 0.000 0.803 182 E CB -0.218 29.568 29.700 0.144 0.000 0.755 182 E HN 0.502 nan 8.360 nan 0.000 0.453 183 A N 1.597 124.186 122.820 -0.385 0.000 1.873 183 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 183 A C 1.369 178.688 177.584 -0.442 0.000 1.186 183 A CA 0.477 52.083 52.037 -0.718 0.000 0.616 183 A CB -0.556 17.538 19.000 -1.509 0.000 0.823 183 A HN 0.104 nan 8.150 nan 0.000 0.442 184 I N -0.136 120.281 120.570 -0.254 0.000 2.752 184 I HA 0.212 4.382 4.170 -0.001 0.000 0.289 184 I C 1.566 177.616 176.117 -0.113 0.000 1.197 184 I CA 1.318 62.548 61.300 -0.118 0.000 1.432 184 I CB 0.335 38.314 38.000 -0.035 0.000 1.359 184 I HN 0.575 nan 8.210 nan 0.000 0.571 185 G N 4.178 112.927 108.800 -0.084 0.000 2.232 185 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.226 185 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.226 185 G C 0.237 175.074 174.900 -0.105 0.000 0.996 185 G CA -0.526 44.531 45.100 -0.072 0.000 0.626 185 G HN 0.534 nan 8.290 nan 0.000 0.509 186 Q N 0.384 120.078 119.800 -0.177 0.000 2.214 186 Q HA 0.401 4.741 4.340 -0.001 0.000 0.251 186 Q C 0.072 175.961 176.000 -0.185 0.000 0.936 186 Q CA -0.657 55.014 55.803 -0.219 0.000 0.894 186 Q CB 1.301 29.813 28.738 -0.376 0.000 1.252 186 Q HN 0.431 nan 8.270 nan 0.000 0.448 187 N N -0.478 118.127 118.700 -0.160 0.000 2.518 187 N HA -0.047 4.692 4.740 -0.001 0.000 0.266 187 N C 0.926 176.332 175.510 -0.174 0.000 1.196 187 N CA -0.062 52.918 53.050 -0.117 0.000 0.947 187 N CB 0.849 39.285 38.487 -0.085 0.000 1.098 187 N HN 0.367 nan 8.380 nan 0.000 0.450 188 V N 2.975 122.802 119.914 -0.145 0.000 3.026 188 V HA -0.193 3.926 4.120 -0.001 0.000 0.265 188 V C 1.439 177.366 176.094 -0.279 0.000 1.121 188 V CA 1.917 64.091 62.300 -0.210 0.000 1.142 188 V CB -1.112 30.609 31.823 -0.171 0.000 0.730 188 V HN 0.900 nan 8.190 nan 0.000 0.503 189 N N 1.426 119.989 118.700 -0.228 0.000 2.609 189 N HA -0.136 4.604 4.740 -0.001 0.000 0.190 189 N C 1.423 176.853 175.510 -0.134 0.000 1.157 189 N CA 1.684 54.615 53.050 -0.198 0.000 0.918 189 N CB -1.012 37.414 38.487 -0.101 0.000 0.978 189 N HN 0.734 nan 8.380 nan 0.000 0.448 190 I N -3.289 117.178 120.570 -0.172 0.000 3.111 190 I HA 0.070 4.240 4.170 -0.001 0.000 0.272 190 I C 0.909 177.018 176.117 -0.012 0.000 1.268 190 I CA 0.660 61.886 61.300 -0.122 0.000 1.467 190 I CB -0.170 37.634 38.000 -0.327 0.000 1.087 190 I HN -0.004 nan 8.210 nan 0.000 0.467 191 L N 1.862 123.029 121.223 -0.094 0.000 2.628 191 L HA 0.381 4.721 4.340 -0.001 0.000 0.229 191 L C 0.526 177.454 176.870 0.097 0.000 1.137 191 L CA -0.098 54.730 54.840 -0.021 0.000 0.909 191 L CB -0.269 41.533 42.059 -0.428 0.000 1.137 191 L HN 0.409 nan 8.230 nan 0.000 0.470 192 M N -1.275 118.350 119.600 0.042 0.000 2.550 192 M HA 0.693 5.172 4.480 -0.001 0.000 0.292 192 M C -3.007 173.329 176.300 0.060 0.000 1.221 192 M CA -1.864 53.465 55.300 0.048 0.000 0.873 192 M CB 2.569 35.167 32.600 -0.004 0.000 1.727 192 M HN -0.342 nan 8.290 nan 0.000 0.459 193 P HA 0.303 nan 4.420 nan 0.000 0.280 193 P C -1.024 176.305 177.300 0.050 0.000 1.272 193 P CA -0.197 62.937 63.100 0.058 0.000 0.819 193 P CB 0.783 32.514 31.700 0.052 0.000 1.122 194 E N 1.026 121.253 120.200 0.044 0.000 2.392 194 E HA 0.106 4.456 4.350 -0.001 0.000 0.259 194 E C -1.297 175.330 176.600 0.046 0.000 1.108 194 E CA -1.270 55.153 56.400 0.039 0.000 0.916 194 E CB 0.075 29.793 29.700 0.030 0.000 0.989 194 E HN 0.427 nan 8.360 nan 0.000 0.432 195 P HA 0.036 nan 4.420 nan 0.000 0.255 195 P C 0.215 177.549 177.300 0.057 0.000 1.248 195 P CA 0.260 63.387 63.100 0.045 0.000 0.807 195 P CB 0.529 32.258 31.700 0.047 0.000 1.150 196 D N 0.868 121.333 120.400 0.108 0.000 2.123 196 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 196 D C 2.050 178.394 176.300 0.074 0.000 0.992 196 D CA 0.914 55.025 54.000 0.185 0.000 0.833 196 D CB -0.289 40.664 40.800 0.255 0.000 0.954 196 D HN 0.186 nan 8.370 nan 0.000 0.455 197 R N 0.656 121.182 120.500 0.045 0.000 2.122 197 R HA -0.161 4.178 4.340 -0.001 0.000 0.236 197 R C 2.175 178.458 176.300 -0.028 0.000 1.129 197 R CA 1.999 58.102 56.100 0.006 0.000 0.925 197 R CB -0.274 30.032 30.300 0.009 0.000 0.850 197 R HN 0.026 nan 8.270 nan 0.000 0.431 198 S N -0.122 115.555 115.700 -0.039 0.000 2.447 198 S HA -0.032 4.437 4.470 -0.001 0.000 0.233 198 S C 1.633 176.155 174.600 -0.131 0.000 1.006 198 S CA 1.039 59.201 58.200 -0.063 0.000 0.957 198 S CB -0.040 63.136 63.200 -0.041 0.000 0.773 198 S HN 0.410 nan 8.310 nan 0.000 0.507 199 R N -0.462 119.906 120.500 -0.220 0.000 2.265 199 R HA 0.212 4.552 4.340 -0.001 0.000 0.194 199 R C 1.897 177.660 176.300 -0.894 0.000 0.931 199 R CA 0.030 55.845 56.100 -0.476 0.000 1.032 199 R CB -0.238 29.769 30.300 -0.489 0.000 0.980 199 R HN 0.425 nan 8.270 nan 0.000 0.497 200 H N 1.865 120.518 119.070 -0.695 0.000 2.353 200 H HA -0.164 4.391 4.556 -0.001 0.000 0.298 200 H C 0.839 175.987 175.328 -0.300 0.000 1.103 200 H CA 1.869 57.611 56.048 -0.510 0.000 1.293 200 H CB 0.328 30.014 29.762 -0.127 0.000 1.372 200 H HN 0.145 nan 8.280 nan 0.000 0.501 201 D N -0.358 119.955 120.400 -0.143 0.000 2.182 201 D HA -0.140 4.499 4.640 -0.001 0.000 0.201 201 D C 2.422 178.638 176.300 -0.141 0.000 0.986 201 D CA 1.447 55.392 54.000 -0.091 0.000 0.847 201 D CB -0.281 40.491 40.800 -0.047 0.000 0.942 201 D HN 0.478 nan 8.370 nan 0.000 0.467 202 S N -0.444 115.123 115.700 -0.221 0.000 2.383 202 S HA -0.167 4.302 4.470 -0.001 0.000 0.227 202 S C 2.200 176.756 174.600 -0.073 0.000 1.026 202 S CA 0.543 58.654 58.200 -0.147 0.000 0.981 202 S CB -0.931 62.175 63.200 -0.156 0.000 0.818 202 S HN 0.429 nan 8.310 nan 0.000 0.472 203 Y N 1.545 121.735 120.300 -0.184 0.000 2.128 203 Y HA -0.104 4.445 4.550 -0.001 0.000 0.284 203 Y C 2.531 178.277 175.900 -0.257 0.000 1.154 203 Y CA 1.146 59.095 58.100 -0.252 0.000 1.149 203 Y CB -0.438 37.765 38.460 -0.429 0.000 0.976 203 Y HN 0.263 nan 8.280 nan 0.000 0.505 204 I N -0.530 119.958 120.570 -0.137 0.000 2.179 204 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 204 I C 2.359 178.456 176.117 -0.034 0.000 1.088 204 I CA 1.269 62.477 61.300 -0.154 0.000 1.357 204 I CB -0.473 37.433 38.000 -0.157 0.000 1.051 204 I HN 0.116 nan 8.210 nan 0.000 0.409 205 S N 0.410 116.097 115.700 -0.022 0.000 2.368 205 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 205 S C 2.066 176.659 174.600 -0.012 0.000 1.030 205 S CA 1.226 59.425 58.200 -0.002 0.000 0.999 205 S CB -0.416 62.780 63.200 -0.006 0.000 0.844 205 S HN 0.365 nan 8.310 nan 0.000 0.459 206 R N -0.156 120.338 120.500 -0.011 0.000 2.083 206 R HA -0.187 4.153 4.340 -0.001 0.000 0.237 206 R C 2.259 178.531 176.300 -0.047 0.000 1.137 206 R CA 1.701 57.786 56.100 -0.024 0.000 0.951 206 R CB -0.501 29.793 30.300 -0.010 0.000 0.851 206 R HN 0.520 nan 8.270 nan 0.000 0.434 207 Y N 1.064 121.279 120.300 -0.142 0.000 2.200 207 Y HA -0.130 4.420 4.550 -0.000 0.000 0.290 207 Y C 2.144 178.009 175.900 -0.059 0.000 1.137 207 Y CA 1.626 59.641 58.100 -0.143 0.000 1.163 207 Y CB -0.067 38.278 38.460 -0.193 0.000 0.988 207 Y HN -0.005 nan 8.280 nan 0.000 0.518 208 R N -0.839 119.583 120.500 -0.129 0.000 2.148 208 R HA -0.087 4.252 4.340 -0.001 0.000 0.227 208 R C 1.913 178.111 176.300 -0.171 0.000 1.103 208 R CA 1.684 57.697 56.100 -0.145 0.000 0.983 208 R CB -0.431 29.881 30.300 0.020 0.000 0.874 208 R HN 0.495 nan 8.270 nan 0.000 0.451 209 T N -3.404 111.070 114.554 -0.134 0.000 3.086 209 T HA 0.035 4.385 4.350 -0.001 0.000 0.250 209 T C 1.531 176.157 174.700 -0.123 0.000 1.074 209 T CA 0.852 62.889 62.100 -0.104 0.000 0.988 209 T CB 0.469 69.301 68.868 -0.060 0.000 0.988 209 T HN 0.262 nan 8.240 nan 0.000 0.530 210 T N -2.643 111.803 114.554 -0.181 0.000 2.980 210 T HA 0.276 4.626 4.350 -0.001 0.000 0.252 210 T C 1.110 175.680 174.700 -0.216 0.000 0.962 210 T CA 0.561 62.568 62.100 -0.155 0.000 0.932 210 T CB -0.291 68.510 68.868 -0.111 0.000 1.188 210 T HN 0.220 nan 8.240 nan 0.000 0.500 211 S N 1.041 116.483 115.700 -0.431 0.000 3.380 211 S HA -0.151 4.318 4.470 -0.001 0.000 0.300 211 S C -0.326 174.149 174.600 -0.208 0.000 1.255 211 S CA 1.050 58.929 58.200 -0.534 0.000 0.963 211 S CB -1.889 61.149 63.200 -0.270 0.000 1.106 211 S HN 0.871 nan 8.310 nan 0.000 0.629 212 D N 2.399 122.733 120.400 -0.109 0.000 2.443 212 D HA 0.400 5.040 4.640 -0.001 0.000 0.221 212 D C -1.694 174.698 176.300 0.153 0.000 1.097 212 D CA -1.682 52.346 54.000 0.046 0.000 0.865 212 D CB 0.924 41.734 40.800 0.016 0.000 1.034 212 D HN 0.122 nan 8.370 nan 0.000 0.511 213 P HA 0.129 nan 4.420 nan 0.000 0.275 213 P C -0.225 177.183 177.300 0.180 0.000 1.228 213 P CA 0.013 63.210 63.100 0.161 0.000 0.786 213 P CB 1.489 33.261 31.700 0.121 0.000 0.927 214 H N 1.036 120.071 119.070 -0.059 0.000 2.657 214 H HA 0.287 4.842 4.556 -0.001 0.000 0.262 214 H C 1.501 176.760 175.328 -0.115 0.000 0.965 214 H CA 0.178 56.174 56.048 -0.087 0.000 1.184 214 H CB 0.857 30.544 29.762 -0.125 0.000 1.443 214 H HN 0.247 nan 8.280 nan 0.000 0.462 215 I N 0.689 121.238 120.570 -0.035 0.000 4.124 215 I HA 0.073 4.242 4.170 -0.001 0.000 0.311 215 I C 0.278 176.335 176.117 -0.100 0.000 1.259 215 I CA 0.026 61.275 61.300 -0.085 0.000 1.315 215 I CB 0.959 38.884 38.000 -0.125 0.000 1.223 215 I HN 0.019 nan 8.210 nan 0.000 0.441 216 I N 2.657 123.129 120.570 -0.164 0.000 2.821 216 I HA -0.077 4.093 4.170 -0.001 0.000 0.294 216 I C 1.511 177.592 176.117 -0.061 0.000 1.210 216 I CA 1.154 62.366 61.300 -0.147 0.000 1.430 216 I CB 0.094 37.941 38.000 -0.255 0.000 1.356 216 I HN 0.508 nan 8.210 nan 0.000 0.563 217 G N 5.219 113.995 108.800 -0.039 0.000 2.196 217 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.268 217 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.268 217 G C 0.672 175.579 174.900 0.011 0.000 0.975 217 G CA 0.859 45.956 45.100 -0.006 0.000 0.648 217 G HN 0.669 nan 8.290 nan 0.000 0.538 218 I N -0.241 120.332 120.570 0.004 0.000 3.570 218 I HA 0.483 4.652 4.170 -0.001 0.000 0.270 218 I C 1.534 177.672 176.117 0.036 0.000 1.162 218 I CA 0.769 62.079 61.300 0.018 0.000 1.413 218 I CB 0.373 38.376 38.000 0.005 0.000 1.437 218 I HN 0.963 nan 8.210 nan 0.000 0.457 219 G N 2.240 111.040 108.800 0.001 0.000 2.721 219 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.686 219 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.686 219 G C -0.641 174.206 174.900 -0.089 0.000 1.236 219 G CA -0.485 44.601 45.100 -0.024 0.000 0.786 219 G HN 0.476 nan 8.290 nan 0.000 0.616 220 R N 0.309 120.626 120.500 -0.305 0.000 2.664 220 R HA 0.571 4.910 4.340 -0.001 0.000 0.266 220 R C -0.913 175.214 176.300 -0.288 0.000 1.046 220 R CA -1.134 54.846 56.100 -0.200 0.000 0.885 220 R CB 1.104 31.324 30.300 -0.134 0.000 1.254 220 R HN 0.639 nan 8.270 nan 0.000 0.465 221 I N 4.521 125.035 120.570 -0.092 0.000 2.315 221 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 221 I C 0.268 176.351 176.117 -0.057 0.000 1.006 221 I CA -0.539 60.740 61.300 -0.036 0.000 1.265 221 I CB 1.422 39.452 38.000 0.049 0.000 1.387 221 I HN 0.417 nan 8.210 nan 0.000 0.475 222 V N 1.977 121.848 119.914 -0.072 0.000 3.119 222 V HA 0.650 4.770 4.120 -0.001 0.000 0.311 222 V C -0.255 175.776 176.094 -0.105 0.000 1.259 222 V CA -0.640 61.617 62.300 -0.071 0.000 1.067 222 V CB 1.892 33.676 31.823 -0.065 0.000 1.123 222 V HN 0.572 nan 8.190 nan 0.000 0.463 223 T N 1.187 115.675 114.554 -0.110 0.000 2.758 223 T HA 0.745 5.095 4.350 -0.001 0.000 0.285 223 T C 0.144 174.701 174.700 -0.239 0.000 0.981 223 T CA 0.224 62.215 62.100 -0.183 0.000 0.965 223 T CB 0.965 69.779 68.868 -0.091 0.000 0.927 223 T HN 1.291 nan 8.240 nan 0.000 0.448 224 G N 1.738 110.198 108.800 -0.566 0.000 2.471 224 G HA2 0.644 4.604 3.960 -0.001 0.000 0.332 224 G HA3 0.644 4.604 3.960 -0.001 0.000 0.332 224 G C -1.101 173.680 174.900 -0.198 0.000 1.176 224 G CA -0.707 44.141 45.100 -0.419 0.000 0.949 224 G HN 0.621 nan 8.290 nan 0.000 0.488 225 K N 0.768 121.332 120.400 0.272 0.000 2.413 225 K HA 0.352 4.672 4.320 -0.001 0.000 0.257 225 K C 0.223 177.183 176.600 0.599 0.000 0.946 225 K CA -0.641 55.870 56.287 0.373 0.000 0.823 225 K CB 1.316 33.959 32.500 0.238 0.000 1.109 225 K HN 0.538 nan 8.250 nan 0.000 0.427 226 R N 1.925 122.726 120.500 0.502 0.000 2.649 226 R HA 0.146 4.485 4.340 -0.001 0.000 0.270 226 R C 1.287 177.710 176.300 0.205 0.000 1.105 226 R CA -0.346 55.971 56.100 0.361 0.000 1.193 226 R CB 0.435 30.806 30.300 0.119 0.000 1.120 226 R HN 0.633 nan 8.270 nan 0.000 0.561 227 R N 1.017 121.497 120.500 -0.033 0.000 2.120 227 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 227 R C 0.687 176.862 176.300 -0.208 0.000 1.123 227 R CA 2.119 57.986 56.100 -0.387 0.000 0.975 227 R CB -0.141 29.599 30.300 -0.933 0.000 0.866 227 R HN 0.689 nan 8.270 nan 0.000 0.446 228 D N -1.591 118.740 120.400 -0.114 0.000 2.324 228 D HA 0.080 4.720 4.640 -0.001 0.000 0.235 228 D C 1.037 177.333 176.300 -0.006 0.000 1.095 228 D CA 0.724 54.683 54.000 -0.068 0.000 0.871 228 D CB 0.317 41.080 40.800 -0.063 0.000 0.906 228 D HN 0.371 nan 8.370 nan 0.000 0.522 229 G N 0.100 108.922 108.800 0.037 0.000 2.253 229 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.251 229 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.251 229 G C 0.580 175.535 174.900 0.091 0.000 0.998 229 G CA 0.494 45.636 45.100 0.070 0.000 0.621 229 G HN 0.833 nan 8.290 nan 0.000 0.524 230 T N 0.704 115.311 114.554 0.088 0.000 2.901 230 T HA 0.531 4.880 4.350 -0.001 0.000 0.301 230 T C 0.561 175.378 174.700 0.195 0.000 1.012 230 T CA 0.778 62.942 62.100 0.107 0.000 1.135 230 T CB 1.524 70.435 68.868 0.072 0.000 0.936 230 T HN 1.328 nan 8.240 nan 0.000 0.539 231 T N 0.829 115.489 114.554 0.177 0.000 2.929 231 T HA 0.731 5.081 4.350 -0.001 0.000 0.284 231 T C -0.457 174.405 174.700 0.271 0.000 1.014 231 T CA -1.053 61.164 62.100 0.196 0.000 1.051 231 T CB 0.754 69.670 68.868 0.080 0.000 1.028 231 T HN 0.871 nan 8.240 nan 0.000 0.485 232 F N -0.843 119.122 119.950 0.026 0.000 2.645 232 F HA 0.803 5.330 4.527 -0.001 0.000 0.310 232 F C -3.163 172.648 175.800 0.017 0.000 1.102 232 F CA -2.765 55.238 58.000 0.004 0.000 0.952 232 F CB 1.169 40.149 39.000 -0.033 0.000 1.326 232 F HN 0.424 nan 8.300 nan 0.000 0.456 233 P HA 0.425 nan 4.420 nan 0.000 0.285 233 P C -1.408 175.914 177.300 0.036 0.000 1.259 233 P CA -0.245 62.847 63.100 -0.014 0.000 0.794 233 P CB 1.782 33.513 31.700 0.051 0.000 0.940 234 M N 0.789 120.366 119.600 -0.038 0.000 2.520 234 M HA 0.463 4.942 4.480 -0.001 0.000 0.283 234 M C -0.917 175.429 176.300 0.076 0.000 1.237 234 M CA -0.929 54.411 55.300 0.067 0.000 0.885 234 M CB 2.679 35.300 32.600 0.035 0.000 1.727 234 M HN 0.262 nan 8.290 nan 0.000 0.468 235 H N 2.076 121.186 119.070 0.068 0.000 2.467 235 H HA 0.699 5.255 4.556 -0.001 0.000 0.331 235 H C -2.120 173.261 175.328 0.087 0.000 1.120 235 H CA -0.530 55.555 56.048 0.062 0.000 1.270 235 H CB 1.841 31.641 29.762 0.063 0.000 1.466 235 H HN 0.759 nan 8.280 nan 0.000 0.504 236 L N 3.683 124.622 121.223 -0.474 0.000 2.381 236 L HA 0.368 4.707 4.340 -0.001 0.000 0.274 236 L C -1.188 175.559 176.870 -0.205 0.000 0.988 236 L CA -0.189 54.546 54.840 -0.175 0.000 0.824 236 L CB 1.964 43.959 42.059 -0.107 0.000 1.263 236 L HN 0.444 nan 8.230 nan 0.000 0.410 237 S N 5.558 121.279 115.700 0.034 0.000 2.500 237 S HA 0.792 5.261 4.470 -0.001 0.000 0.301 237 S C -0.715 173.846 174.600 -0.066 0.000 1.092 237 S CA -0.440 57.780 58.200 0.035 0.000 1.030 237 S CB 1.339 64.632 63.200 0.156 0.000 1.031 237 S HN 0.525 nan 8.310 nan 0.000 0.483 238 I N 1.557 122.064 120.570 -0.104 0.000 2.647 238 I HA 0.687 4.856 4.170 -0.001 0.000 0.295 238 I C 0.326 176.373 176.117 -0.117 0.000 1.078 238 I CA -0.711 60.522 61.300 -0.112 0.000 1.048 238 I CB 2.426 40.370 38.000 -0.093 0.000 1.239 238 I HN 0.729 nan 8.210 nan 0.000 0.421 239 G N 2.960 111.701 108.800 -0.099 0.000 2.569 239 G HA2 0.644 4.603 3.960 -0.001 0.000 0.300 239 G HA3 0.644 4.603 3.960 -0.001 0.000 0.300 239 G C -1.814 173.108 174.900 0.037 0.000 1.269 239 G CA -0.362 44.697 45.100 -0.068 0.000 0.959 239 G HN 0.617 nan 8.290 nan 0.000 0.478 240 E N -0.197 120.012 120.200 0.015 0.000 2.256 240 E HA 0.674 5.023 4.350 -0.001 0.000 0.267 240 E C -0.920 175.629 176.600 -0.085 0.000 0.892 240 E CA -0.817 55.547 56.400 -0.060 0.000 0.775 240 E CB 2.018 31.736 29.700 0.029 0.000 1.207 240 E HN 0.503 nan 8.360 nan 0.000 0.420 241 M N 2.317 121.832 119.600 -0.141 0.000 2.569 241 M HA 0.324 4.803 4.480 -0.001 0.000 0.279 241 M C -1.964 174.310 176.300 -0.042 0.000 1.253 241 M CA -0.642 54.621 55.300 -0.062 0.000 0.867 241 M CB 2.301 34.882 32.600 -0.032 0.000 1.727 241 M HN 0.450 nan 8.290 nan 0.000 0.467 242 Q N 1.635 121.432 119.800 -0.005 0.000 2.342 242 Q HA 0.610 4.949 4.340 -0.001 0.000 0.267 242 Q C -1.564 174.468 176.000 0.052 0.000 1.038 242 Q CA -0.466 55.354 55.803 0.029 0.000 0.832 242 Q CB 2.341 31.078 28.738 -0.002 0.000 1.323 242 Q HN 0.715 nan 8.270 nan 0.000 0.448 243 S N -0.366 115.404 115.700 0.116 0.000 2.649 243 S HA 0.509 4.978 4.470 -0.001 0.000 0.274 243 S C 0.106 174.768 174.600 0.104 0.000 1.176 243 S CA 0.377 58.610 58.200 0.055 0.000 0.988 243 S CB 0.707 63.855 63.200 -0.087 0.000 1.071 243 S HN 0.904 nan 8.310 nan 0.000 0.478 244 G N 2.864 111.692 108.800 0.047 0.000 2.249 244 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.273 244 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.273 244 G C 1.284 176.211 174.900 0.045 0.000 1.036 244 G CA 0.805 45.933 45.100 0.047 0.000 0.824 244 G HN 2.253 nan 8.290 nan 0.000 0.504 245 G N -1.622 107.197 108.800 0.033 0.000 2.203 245 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.263 245 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.263 245 G C 0.053 174.954 174.900 0.001 0.000 1.012 245 G CA 1.310 46.417 45.100 0.013 0.000 0.749 245 G HN 1.251 nan 8.290 nan 0.000 0.512 246 E N 0.379 120.596 120.200 0.028 0.000 2.212 246 E HA 0.609 4.958 4.350 -0.001 0.000 0.268 246 E C -2.331 174.201 176.600 -0.113 0.000 0.902 246 E CA -2.154 54.217 56.400 -0.048 0.000 0.779 246 E CB 2.531 32.228 29.700 -0.004 0.000 1.172 246 E HN 0.120 nan 8.360 nan 0.000 0.409 247 P HA 0.235 nan 4.420 nan 0.000 0.288 247 P C -1.326 175.550 177.300 -0.708 0.000 1.267 247 P CA -0.298 62.565 63.100 -0.396 0.000 0.815 247 P CB 0.706 32.183 31.700 -0.371 0.000 0.989 248 Y N 1.190 121.201 120.300 -0.481 0.000 2.512 248 Y HA 0.520 5.069 4.550 -0.001 0.000 0.348 248 Y C -0.133 175.409 175.900 -0.596 0.000 0.990 248 Y CA -0.551 57.328 58.100 -0.369 0.000 1.033 248 Y CB 1.900 40.264 38.460 -0.160 0.000 1.259 248 Y HN 0.199 nan 8.280 nan 0.000 0.461 249 F N 0.645 120.659 119.950 0.107 0.000 2.482 249 F HA 0.542 5.068 4.527 -0.001 0.000 0.331 249 F C -0.063 175.765 175.800 0.046 0.000 1.115 249 F CA -1.005 57.018 58.000 0.038 0.000 0.955 249 F CB 2.084 41.081 39.000 -0.005 0.000 1.136 249 F HN 0.342 nan 8.300 nan 0.000 0.452 250 T N -0.106 114.532 114.554 0.140 0.000 2.771 250 T HA 0.761 5.110 4.350 -0.001 0.000 0.281 250 T C -0.089 174.607 174.700 -0.007 0.000 0.982 250 T CA -0.810 61.328 62.100 0.062 0.000 0.978 250 T CB 1.413 70.267 68.868 -0.023 0.000 0.930 250 T HN 0.854 nan 8.240 nan 0.000 0.447 251 G N 2.262 111.107 108.800 0.075 0.000 2.461 251 G HA2 0.637 4.596 3.960 -0.001 0.000 0.323 251 G HA3 0.637 4.596 3.960 -0.001 0.000 0.323 251 G C -1.051 174.023 174.900 0.289 0.000 1.229 251 G CA -0.963 44.186 45.100 0.081 0.000 0.941 251 G HN 0.766 nan 8.290 nan 0.000 0.477 252 F N 1.823 121.822 119.950 0.081 0.000 2.427 252 F HA 0.475 5.002 4.527 -0.001 0.000 0.346 252 F C -0.068 175.800 175.800 0.113 0.000 1.120 252 F CA -1.041 57.012 58.000 0.088 0.000 1.033 252 F CB 2.592 41.646 39.000 0.090 0.000 1.126 252 F HN 0.053 nan 8.300 nan 0.000 0.462 253 V N 4.677 124.773 119.914 0.304 0.000 2.444 253 V HA 0.414 4.533 4.120 -0.001 0.000 0.294 253 V C -0.384 175.827 176.094 0.196 0.000 1.022 253 V CA -0.789 61.666 62.300 0.257 0.000 0.850 253 V CB 1.898 33.912 31.823 0.319 0.000 0.992 253 V HN 0.693 nan 8.190 nan 0.000 0.426 254 R N 2.913 123.537 120.500 0.207 0.000 2.310 254 R HA 0.396 4.735 4.340 -0.001 0.000 0.324 254 R C -0.781 175.620 176.300 0.167 0.000 0.955 254 R CA -0.621 55.569 56.100 0.151 0.000 0.830 254 R CB 1.149 31.537 30.300 0.145 0.000 1.154 254 R HN 0.841 nan 8.270 nan 0.000 0.458 255 D N 4.427 124.903 120.400 0.126 0.000 2.371 255 D HA 0.009 4.649 4.640 -0.001 0.000 0.256 255 D C 0.315 176.687 176.300 0.120 0.000 1.193 255 D CA -0.075 54.024 54.000 0.165 0.000 0.881 255 D CB 0.862 41.653 40.800 -0.016 0.000 1.143 255 D HN 0.560 nan 8.370 nan 0.000 0.473 256 L N 3.457 124.776 121.223 0.159 0.000 2.805 256 L HA 0.185 4.525 4.340 -0.001 0.000 0.237 256 L C 0.634 177.552 176.870 0.080 0.000 1.252 256 L CA -0.129 54.772 54.840 0.102 0.000 1.064 256 L CB -0.430 41.690 42.059 0.102 0.000 1.361 256 L HN 0.384 nan 8.230 nan 0.000 0.474 257 T N 0.000 114.592 114.554 0.063 0.000 3.816 257 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 257 T CA 0.000 62.117 62.100 0.029 0.000 1.349 257 T CB 0.000 68.870 68.868 0.003 0.000 0.612 257 T HN 0.000 nan 8.240 nan 0.000 0.658