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 1xj4_1_A DATA FIRST_RESID 154 DATA SEQUENCE DAMIVIDGHG IIQLFSTAAE RLFGWSELEA IGQNVNILMP EPDRSRHDSY DATA SEQUENCE ISRYRTTSDP HIIGIGRIVT GKRRDGTTFP MHLSIGEMQS GGEPYFTGFV DATA SEQUENCE RDLTEH 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 154 D HA 0.000 nan 4.640 nan 0.000 0.175 154 D C 0.000 176.251 176.300 -0.082 0.000 2.045 154 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 154 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 155 A N 1.563 124.366 122.820 -0.029 0.000 2.309 155 A HA 0.717 5.036 4.320 -0.001 0.000 0.298 155 A C -0.229 177.372 177.584 0.028 0.000 1.165 155 A CA -0.161 51.869 52.037 -0.011 0.000 0.821 155 A CB 0.782 19.805 19.000 0.039 0.000 1.102 155 A HN 0.227 nan 8.150 nan 0.000 0.500 156 M N 3.202 122.802 119.600 0.000 0.000 2.395 156 M HA 0.762 5.242 4.480 -0.001 0.000 0.307 156 M C -1.921 174.403 176.300 0.039 0.000 1.091 156 M CA -0.422 54.934 55.300 0.093 0.000 0.919 156 M CB 1.320 33.984 32.600 0.108 0.000 1.662 156 M HN 0.581 nan 8.290 nan 0.000 0.440 157 I N 4.295 124.930 120.570 0.108 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.296 174.913 176.117 0.153 0.000 1.066 157 I CA -1.025 60.342 61.300 0.113 0.000 1.053 157 I CB 2.457 40.517 38.000 0.100 0.000 1.241 157 I HN 0.414 nan 8.210 nan 0.000 0.421 158 V N 6.256 126.270 119.914 0.167 0.000 2.540 158 V HA 0.557 4.677 4.120 -0.001 0.000 0.302 158 V C -0.184 176.026 176.094 0.193 0.000 1.035 158 V CA -0.529 61.876 62.300 0.175 0.000 0.873 158 V CB 2.009 33.921 31.823 0.149 0.000 0.992 158 V HN 0.587 nan 8.190 nan 0.000 0.428 159 I N 0.962 121.664 120.570 0.219 0.000 2.957 159 I HA 0.853 5.022 4.170 -0.001 0.000 0.310 159 I C -0.438 175.789 176.117 0.183 0.000 1.063 159 I CA -0.868 60.548 61.300 0.193 0.000 1.033 159 I CB 2.248 40.351 38.000 0.172 0.000 1.230 159 I HN 0.635 nan 8.210 nan 0.000 0.447 160 D N 2.006 122.441 120.400 0.059 0.000 2.506 160 D HA 0.296 4.936 4.640 -0.001 0.000 0.272 160 D C 1.264 177.476 176.300 -0.146 0.000 1.214 160 D CA -0.354 53.501 54.000 -0.243 0.000 1.067 160 D CB 0.576 41.210 40.800 -0.276 0.000 1.117 160 D HN 0.755 nan 8.370 nan 0.000 0.578 161 G N -1.938 106.638 108.800 -0.372 0.000 2.625 161 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.214 161 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.214 161 G C 0.703 175.468 174.900 -0.226 0.000 1.132 161 G CA 0.516 45.482 45.100 -0.222 0.000 0.782 161 G HN 0.541 nan 8.290 nan 0.000 0.538 162 H N -0.642 118.442 119.070 0.023 0.000 2.594 162 H HA 0.249 4.804 4.556 -0.001 0.000 0.279 162 H C 1.993 177.335 175.328 0.024 0.000 1.042 162 H CA 0.126 56.182 56.048 0.014 0.000 1.177 162 H CB 0.470 30.225 29.762 -0.012 0.000 1.524 162 H HN 0.361 nan 8.280 nan 0.000 0.537 163 G N 1.470 110.344 108.800 0.124 0.000 2.159 163 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.256 163 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.256 163 G C 0.275 175.213 174.900 0.063 0.000 0.977 163 G CA 0.041 45.204 45.100 0.106 0.000 0.652 163 G HN 0.348 nan 8.290 nan 0.000 0.531 164 I N 1.592 122.202 120.570 0.067 0.000 2.416 164 I HA 0.293 4.463 4.170 -0.001 0.000 0.288 164 I C 1.219 177.357 176.117 0.035 0.000 1.051 164 I CA -0.688 60.630 61.300 0.030 0.000 1.375 164 I CB 0.838 38.864 38.000 0.043 0.000 1.407 164 I HN 0.016 nan 8.210 nan 0.000 0.516 165 I N 6.926 127.491 120.570 -0.009 0.000 2.683 165 I HA -0.074 4.095 4.170 -0.001 0.000 0.286 165 I C 1.109 177.257 176.117 0.050 0.000 1.175 165 I CA 0.327 61.638 61.300 0.019 0.000 1.429 165 I CB 0.458 38.417 38.000 -0.068 0.000 1.371 165 I HN 0.674 nan 8.210 nan 0.000 0.569 166 Q N 5.457 125.323 119.800 0.110 0.000 2.391 166 Q HA 0.371 4.710 4.340 -0.001 0.000 0.243 166 Q C -0.418 175.648 176.000 0.110 0.000 0.874 166 Q CA 0.462 56.336 55.803 0.117 0.000 0.950 166 Q CB 0.977 29.824 28.738 0.183 0.000 1.103 166 Q HN 0.505 nan 8.270 nan 0.000 0.544 167 L N -0.081 121.228 121.223 0.144 0.000 2.455 167 L HA 0.467 4.806 4.340 -0.001 0.000 0.264 167 L C -1.490 175.536 176.870 0.261 0.000 0.968 167 L CA -0.419 54.517 54.840 0.159 0.000 0.827 167 L CB 2.502 44.629 42.059 0.113 0.000 1.317 167 L HN -0.120 nan 8.230 nan 0.000 0.407 168 F N 2.366 122.346 119.950 0.049 0.000 2.828 168 F HA 0.469 4.995 4.527 -0.001 0.000 0.355 168 F C 0.313 176.159 175.800 0.077 0.000 1.200 168 F CA -0.582 57.454 58.000 0.060 0.000 1.062 168 F CB 1.519 40.547 39.000 0.047 0.000 1.351 168 F HN 0.494 nan 8.300 nan 0.000 0.504 169 S N 2.482 118.149 115.700 -0.055 0.000 2.589 169 S HA 0.114 4.583 4.470 -0.001 0.000 0.265 169 S C 1.203 175.782 174.600 -0.035 0.000 1.342 169 S CA 0.186 58.370 58.200 -0.027 0.000 1.005 169 S CB 1.170 64.346 63.200 -0.041 0.000 0.909 169 S HN 0.663 nan 8.310 nan 0.000 0.555 170 T N 2.059 116.620 114.554 0.011 0.000 2.699 170 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 170 T C 2.129 176.833 174.700 0.005 0.000 1.036 170 T CA 1.826 63.944 62.100 0.029 0.000 1.147 170 T CB -1.016 67.866 68.868 0.023 0.000 0.862 170 T HN 0.861 nan 8.240 nan 0.000 0.446 171 A N 1.238 124.040 122.820 -0.030 0.000 1.969 171 A HA 0.225 4.544 4.320 -0.001 0.000 0.218 171 A C 2.634 180.192 177.584 -0.043 0.000 1.169 171 A CA 1.667 53.682 52.037 -0.036 0.000 0.635 171 A CB -0.965 18.009 19.000 -0.044 0.000 0.810 171 A HN 0.519 nan 8.150 nan 0.000 0.445 172 A N -0.013 122.731 122.820 -0.127 0.000 1.933 172 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 172 A C 1.885 179.498 177.584 0.048 0.000 1.175 172 A CA 1.587 53.494 52.037 -0.218 0.000 0.628 172 A CB -0.475 17.903 19.000 -1.038 0.000 0.814 172 A HN 0.643 nan 8.150 nan 0.000 0.444 173 E N -0.304 119.972 120.200 0.127 0.000 2.038 173 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 173 E C 2.301 179.044 176.600 0.238 0.000 1.000 173 E CA 1.419 58.050 56.400 0.385 0.000 0.803 173 E CB -0.219 29.653 29.700 0.286 0.000 0.750 173 E HN 0.565 nan 8.360 nan 0.000 0.448 174 R N 0.221 120.781 120.500 0.100 0.000 2.096 174 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 174 R C 2.355 178.625 176.300 -0.050 0.000 1.127 174 R CA 0.772 56.883 56.100 0.018 0.000 0.968 174 R CB -0.266 30.023 30.300 -0.017 0.000 0.861 174 R HN 0.100 nan 8.270 nan 0.000 0.440 175 L N -0.584 120.594 121.223 -0.074 0.000 2.044 175 L HA -0.012 4.327 4.340 -0.001 0.000 0.205 175 L C 1.479 178.111 176.870 -0.397 0.000 1.075 175 L CA 1.739 56.388 54.840 -0.318 0.000 0.747 175 L CB -0.101 41.731 42.059 -0.379 0.000 0.903 175 L HN 0.010 nan 8.230 nan 0.000 0.435 176 F N -1.128 118.922 119.950 0.166 0.000 2.714 176 F HA 0.348 4.875 4.527 -0.001 0.000 0.294 176 F C 1.911 177.820 175.800 0.182 0.000 1.120 176 F CA 0.588 58.776 58.000 0.314 0.000 1.398 176 F CB 0.011 39.394 39.000 0.638 0.000 1.120 176 F HN 0.164 nan 8.300 nan 0.000 0.589 177 G N -0.739 108.210 108.800 0.249 0.000 2.195 177 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.246 177 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.246 177 G C -0.099 174.777 174.900 -0.040 0.000 0.984 177 G CA -0.342 44.762 45.100 0.006 0.000 0.633 177 G HN 0.238 nan 8.290 nan 0.000 0.525 178 W N 1.948 123.382 121.300 0.224 0.000 2.381 178 W HA 0.662 5.322 4.660 -0.001 0.000 0.329 178 W C 1.010 177.610 176.519 0.134 0.000 1.157 178 W CA -0.108 57.294 57.345 0.095 0.000 1.240 178 W CB 1.098 30.513 29.460 -0.075 0.000 1.199 178 W HN 0.456 nan 8.180 nan 0.000 0.579 179 S N 0.221 116.100 115.700 0.297 0.000 2.632 179 S HA 0.112 4.582 4.470 -0.001 0.000 0.267 179 S C 1.022 175.733 174.600 0.185 0.000 1.276 179 S CA -0.397 57.937 58.200 0.224 0.000 0.998 179 S CB 1.532 64.818 63.200 0.143 0.000 0.953 179 S HN 0.710 nan 8.310 nan 0.000 0.547 180 E N -0.055 120.277 120.200 0.219 0.000 2.070 180 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 180 E C 1.570 178.203 176.600 0.055 0.000 1.004 180 E CA 1.312 57.830 56.400 0.196 0.000 0.805 180 E CB -0.255 29.564 29.700 0.198 0.000 0.744 180 E HN 0.658 nan 8.360 nan 0.000 0.451 181 L N 1.283 122.540 121.223 0.057 0.000 2.083 181 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 181 L C 2.164 179.030 176.870 -0.008 0.000 1.083 181 L CA 1.701 56.557 54.840 0.026 0.000 0.752 181 L CB -0.515 41.567 42.059 0.039 0.000 0.899 181 L HN 0.163 nan 8.230 nan 0.000 0.433 182 E N -0.959 119.246 120.200 0.009 0.000 2.107 182 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 182 E C 2.297 178.789 176.600 -0.179 0.000 0.982 182 E CA 0.934 57.335 56.400 0.001 0.000 0.809 182 E CB -0.212 29.596 29.700 0.179 0.000 0.756 182 E HN 0.489 nan 8.360 nan 0.000 0.459 183 A N 1.553 124.176 122.820 -0.329 0.000 1.873 183 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 183 A C 1.351 178.683 177.584 -0.419 0.000 1.186 183 A CA 0.480 52.115 52.037 -0.671 0.000 0.616 183 A CB -0.528 17.612 19.000 -1.433 0.000 0.823 183 A HN 0.101 nan 8.150 nan 0.000 0.442 184 I N -0.173 120.257 120.570 -0.233 0.000 2.683 184 I HA 0.234 4.404 4.170 -0.001 0.000 0.286 184 I C 1.561 177.616 176.117 -0.104 0.000 1.175 184 I CA 1.254 62.488 61.300 -0.110 0.000 1.429 184 I CB 0.357 38.340 38.000 -0.028 0.000 1.371 184 I HN 0.561 nan 8.210 nan 0.000 0.569 185 G N 4.284 113.036 108.800 -0.080 0.000 2.254 185 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.225 185 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.225 185 G C 0.212 175.051 174.900 -0.101 0.000 1.003 185 G CA -0.467 44.593 45.100 -0.067 0.000 0.622 185 G HN 0.576 nan 8.290 nan 0.000 0.507 186 Q N 0.456 120.154 119.800 -0.171 0.000 2.205 186 Q HA 0.406 4.746 4.340 -0.001 0.000 0.249 186 Q C 0.014 175.905 176.000 -0.183 0.000 0.948 186 Q CA -0.803 54.874 55.803 -0.209 0.000 0.895 186 Q CB 0.974 29.500 28.738 -0.354 0.000 1.249 186 Q HN 0.273 nan 8.270 nan 0.000 0.458 187 N N 0.697 119.304 118.700 -0.156 0.000 2.492 187 N HA -0.060 4.679 4.740 -0.001 0.000 0.260 187 N C 0.591 175.997 175.510 -0.175 0.000 1.215 187 N CA 0.178 53.158 53.050 -0.117 0.000 0.923 187 N CB 1.481 39.919 38.487 -0.083 0.000 1.092 187 N HN 0.437 nan 8.380 nan 0.000 0.448 188 V N 3.388 123.216 119.914 -0.144 0.000 2.867 188 V HA -0.220 3.899 4.120 -0.001 0.000 0.260 188 V C 1.648 177.585 176.094 -0.262 0.000 1.099 188 V CA 1.874 64.050 62.300 -0.205 0.000 1.122 188 V CB -0.852 30.871 31.823 -0.167 0.000 0.708 188 V HN 0.809 nan 8.190 nan 0.000 0.490 189 N N 1.435 120.010 118.700 -0.208 0.000 2.609 189 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 189 N C 1.435 176.867 175.510 -0.130 0.000 1.157 189 N CA 1.697 54.641 53.050 -0.176 0.000 0.918 189 N CB -1.014 37.422 38.487 -0.086 0.000 0.978 189 N HN 0.731 nan 8.380 nan 0.000 0.448 190 I N -3.366 117.097 120.570 -0.178 0.000 3.291 190 I HA 0.074 4.243 4.170 -0.001 0.000 0.279 190 I C 0.906 176.998 176.117 -0.042 0.000 1.294 190 I CA 0.678 61.890 61.300 -0.146 0.000 1.428 190 I CB -0.148 37.632 38.000 -0.367 0.000 1.070 190 I HN 0.001 nan 8.210 nan 0.000 0.478 191 L N 1.871 123.034 121.223 -0.099 0.000 2.628 191 L HA 0.378 4.718 4.340 -0.001 0.000 0.229 191 L C 0.486 177.416 176.870 0.100 0.000 1.137 191 L CA -0.100 54.741 54.840 0.002 0.000 0.909 191 L CB -0.216 41.649 42.059 -0.323 0.000 1.137 191 L HN 0.410 nan 8.230 nan 0.000 0.470 192 M N -1.478 118.146 119.600 0.041 0.000 2.593 192 M HA 0.684 5.164 4.480 -0.001 0.000 0.290 192 M C -3.004 173.330 176.300 0.057 0.000 1.244 192 M CA -1.898 53.428 55.300 0.043 0.000 0.857 192 M CB 2.473 35.067 32.600 -0.010 0.000 1.738 192 M HN -0.347 nan 8.290 nan 0.000 0.461 193 P HA 0.298 nan 4.420 nan 0.000 0.281 193 P C -1.035 176.295 177.300 0.049 0.000 1.264 193 P CA -0.210 62.923 63.100 0.056 0.000 0.824 193 P CB 0.814 32.545 31.700 0.051 0.000 1.092 194 E N 1.342 121.569 120.200 0.044 0.000 2.392 194 E HA 0.087 4.436 4.350 -0.001 0.000 0.259 194 E C -1.275 175.353 176.600 0.046 0.000 1.108 194 E CA -1.261 55.163 56.400 0.039 0.000 0.916 194 E CB 0.003 29.721 29.700 0.030 0.000 0.989 194 E HN 0.428 nan 8.360 nan 0.000 0.432 195 P HA 0.011 nan 4.420 nan 0.000 0.245 195 P C 0.261 177.598 177.300 0.061 0.000 1.206 195 P CA 0.328 63.456 63.100 0.048 0.000 0.781 195 P CB 0.513 32.244 31.700 0.051 0.000 0.994 196 D N 0.990 121.456 120.400 0.110 0.000 2.116 196 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 196 D C 2.073 178.424 176.300 0.084 0.000 0.998 196 D CA 1.030 55.141 54.000 0.186 0.000 0.836 196 D CB -0.374 40.567 40.800 0.235 0.000 0.951 196 D HN 0.222 nan 8.370 nan 0.000 0.449 197 R N 0.741 121.270 120.500 0.048 0.000 2.115 197 R HA -0.154 4.186 4.340 -0.001 0.000 0.239 197 R C 2.042 178.329 176.300 -0.021 0.000 1.133 197 R CA 2.016 58.123 56.100 0.010 0.000 0.935 197 R CB -0.263 30.043 30.300 0.011 0.000 0.853 197 R HN 0.006 nan 8.270 nan 0.000 0.433 198 S N -0.199 115.482 115.700 -0.032 0.000 2.515 198 S HA 0.029 4.499 4.470 -0.001 0.000 0.231 198 S C 1.509 176.036 174.600 -0.122 0.000 0.987 198 S CA 0.799 58.964 58.200 -0.057 0.000 0.936 198 S CB 0.024 63.202 63.200 -0.037 0.000 0.766 198 S HN 0.410 nan 8.310 nan 0.000 0.528 199 R N -0.630 119.749 120.500 -0.203 0.000 2.335 199 R HA 0.231 4.570 4.340 -0.001 0.000 0.210 199 R C 1.785 177.562 176.300 -0.871 0.000 0.892 199 R CA -0.073 55.751 56.100 -0.461 0.000 1.048 199 R CB -0.155 29.862 30.300 -0.472 0.000 1.067 199 R HN 0.412 nan 8.270 nan 0.000 0.524 200 H N 1.778 120.472 119.070 -0.626 0.000 2.390 200 H HA -0.150 4.405 4.556 -0.001 0.000 0.298 200 H C 0.828 175.977 175.328 -0.299 0.000 1.106 200 H CA 1.748 57.519 56.048 -0.462 0.000 1.297 200 H CB 0.382 30.077 29.762 -0.111 0.000 1.375 200 H HN 0.166 nan 8.280 nan 0.000 0.509 201 D N -0.258 120.046 120.400 -0.160 0.000 2.149 201 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 201 D C 2.286 178.491 176.300 -0.159 0.000 0.990 201 D CA 0.925 54.862 54.000 -0.106 0.000 0.839 201 D CB -0.046 40.719 40.800 -0.058 0.000 0.948 201 D HN 0.310 nan 8.370 nan 0.000 0.460 202 S N -0.000 115.552 115.700 -0.247 0.000 2.356 202 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 202 S C 2.002 176.547 174.600 -0.091 0.000 1.032 202 S CA 0.735 58.831 58.200 -0.173 0.000 1.005 202 S CB -0.600 62.481 63.200 -0.199 0.000 0.867 202 S HN 0.448 nan 8.310 nan 0.000 0.449 203 Y N 1.393 121.582 120.300 -0.185 0.000 2.114 203 Y HA -0.201 4.348 4.550 -0.001 0.000 0.282 203 Y C 2.337 178.086 175.900 -0.250 0.000 1.165 203 Y CA 0.822 58.775 58.100 -0.244 0.000 1.148 203 Y CB -0.545 37.677 38.460 -0.397 0.000 0.972 203 Y HN 0.203 nan 8.280 nan 0.000 0.504 204 I N -0.492 119.993 120.570 -0.142 0.000 2.202 204 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 204 I C 2.410 178.511 176.117 -0.027 0.000 1.091 204 I CA 1.301 62.510 61.300 -0.152 0.000 1.368 204 I CB -0.491 37.413 38.000 -0.161 0.000 1.058 204 I HN 0.105 nan 8.210 nan 0.000 0.410 205 S N 0.516 116.203 115.700 -0.022 0.000 2.359 205 S HA -0.243 4.226 4.470 -0.001 0.000 0.224 205 S C 2.054 176.648 174.600 -0.010 0.000 1.035 205 S CA 1.468 59.667 58.200 -0.001 0.000 1.018 205 S CB -0.466 62.729 63.200 -0.009 0.000 0.876 205 S HN 0.385 nan 8.310 nan 0.000 0.448 206 R N 0.085 120.577 120.500 -0.012 0.000 2.094 206 R HA -0.218 4.121 4.340 -0.001 0.000 0.239 206 R C 2.251 178.521 176.300 -0.050 0.000 1.137 206 R CA 1.953 58.038 56.100 -0.026 0.000 0.943 206 R CB -0.725 29.567 30.300 -0.013 0.000 0.850 206 R HN 0.504 nan 8.270 nan 0.000 0.433 207 Y N 1.385 121.603 120.300 -0.137 0.000 2.165 207 Y HA -0.177 4.372 4.550 -0.000 0.000 0.286 207 Y C 2.249 178.116 175.900 -0.056 0.000 1.155 207 Y CA 1.924 59.942 58.100 -0.136 0.000 1.164 207 Y CB -0.110 38.240 38.460 -0.184 0.000 0.978 207 Y HN 0.075 nan 8.280 nan 0.000 0.513 208 R N -0.831 119.613 120.500 -0.093 0.000 2.120 208 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 208 R C 2.193 178.396 176.300 -0.162 0.000 1.123 208 R CA 1.864 57.900 56.100 -0.107 0.000 0.975 208 R CB -0.656 29.669 30.300 0.042 0.000 0.866 208 R HN 0.528 nan 8.270 nan 0.000 0.446 209 T N -2.812 111.665 114.554 -0.128 0.000 3.054 209 T HA -0.019 4.331 4.350 -0.001 0.000 0.259 209 T C 1.853 176.475 174.700 -0.130 0.000 1.092 209 T CA 1.144 63.181 62.100 -0.105 0.000 1.121 209 T CB 0.177 69.007 68.868 -0.062 0.000 0.912 209 T HN 0.309 nan 8.240 nan 0.000 0.489 210 T N -2.043 112.402 114.554 -0.182 0.000 2.969 210 T HA 0.270 4.620 4.350 -0.001 0.000 0.250 210 T C 1.163 175.723 174.700 -0.233 0.000 1.021 210 T CA 0.546 62.547 62.100 -0.165 0.000 1.003 210 T CB -0.410 68.384 68.868 -0.123 0.000 1.040 210 T HN 0.252 nan 8.240 nan 0.000 0.492 211 S N 1.165 116.593 115.700 -0.454 0.000 3.521 211 S HA -0.158 4.311 4.470 -0.001 0.000 0.328 211 S C -0.343 174.095 174.600 -0.269 0.000 1.165 211 S CA 1.034 58.880 58.200 -0.590 0.000 0.941 211 S CB -1.845 61.172 63.200 -0.305 0.000 0.951 211 S HN 0.887 nan 8.310 nan 0.000 0.539 212 D N 1.910 122.216 120.400 -0.157 0.000 2.460 212 D HA 0.403 5.043 4.640 -0.001 0.000 0.232 212 D C -1.819 174.572 176.300 0.151 0.000 1.079 212 D CA -1.734 52.280 54.000 0.024 0.000 0.864 212 D CB 1.014 41.810 40.800 -0.007 0.000 1.048 212 D HN 0.082 nan 8.370 nan 0.000 0.523 213 P HA 0.099 nan 4.420 nan 0.000 0.275 213 P C -0.181 177.222 177.300 0.171 0.000 1.227 213 P CA 0.063 63.276 63.100 0.187 0.000 0.781 213 P CB 1.406 33.184 31.700 0.131 0.000 0.906 214 H N 1.222 120.266 119.070 -0.045 0.000 2.695 214 H HA 0.191 4.746 4.556 -0.001 0.000 0.267 214 H C 1.249 176.510 175.328 -0.111 0.000 0.973 214 H CA 0.083 56.083 56.048 -0.080 0.000 1.223 214 H CB 0.746 30.434 29.762 -0.122 0.000 1.442 214 H HN 0.229 nan 8.280 nan 0.000 0.478 215 I N 0.665 121.218 120.570 -0.028 0.000 4.124 215 I HA 0.076 4.246 4.170 -0.001 0.000 0.311 215 I C 0.689 176.743 176.117 -0.105 0.000 1.259 215 I CA 0.252 61.500 61.300 -0.086 0.000 1.315 215 I CB 0.183 38.106 38.000 -0.128 0.000 1.223 215 I HN 0.067 nan 8.210 nan 0.000 0.441 216 I N 2.500 122.970 120.570 -0.166 0.000 2.741 216 I HA 0.045 4.215 4.170 -0.001 0.000 0.288 216 I C 1.551 177.630 176.117 -0.063 0.000 1.192 216 I CA 1.172 62.381 61.300 -0.151 0.000 1.426 216 I CB 0.010 37.858 38.000 -0.254 0.000 1.367 216 I HN 0.531 nan 8.210 nan 0.000 0.563 217 G N 5.402 114.175 108.800 -0.046 0.000 2.189 217 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.267 217 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.267 217 G C 0.714 175.618 174.900 0.006 0.000 0.975 217 G CA 0.364 45.457 45.100 -0.012 0.000 0.644 217 G HN 0.554 nan 8.290 nan 0.000 0.537 218 I N -0.013 120.556 120.570 -0.002 0.000 3.366 218 I HA 0.413 4.583 4.170 -0.001 0.000 0.267 218 I C 1.645 177.781 176.117 0.032 0.000 1.149 218 I CA 1.662 62.970 61.300 0.013 0.000 1.436 218 I CB -1.170 36.830 38.000 0.000 0.000 1.379 218 I HN 1.372 nan 8.210 nan 0.000 0.460 219 G N 2.448 111.244 108.800 -0.007 0.000 2.705 219 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.686 219 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.686 219 G C -0.352 174.492 174.900 -0.093 0.000 1.285 219 G CA -0.373 44.708 45.100 -0.033 0.000 0.800 219 G HN 0.543 nan 8.290 nan 0.000 0.611 220 R N 0.171 120.481 120.500 -0.316 0.000 2.687 220 R HA 0.521 4.860 4.340 -0.001 0.000 0.265 220 R C -0.993 175.155 176.300 -0.253 0.000 1.048 220 R CA -1.093 54.896 56.100 -0.185 0.000 0.884 220 R CB 1.044 31.267 30.300 -0.129 0.000 1.258 220 R HN 0.654 nan 8.270 nan 0.000 0.469 221 I N 4.643 125.176 120.570 -0.062 0.000 2.315 221 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 221 I C 0.271 176.362 176.117 -0.044 0.000 1.006 221 I CA -0.572 60.720 61.300 -0.013 0.000 1.265 221 I CB 1.455 39.494 38.000 0.064 0.000 1.387 221 I HN 0.415 nan 8.210 nan 0.000 0.475 222 V N 1.977 121.853 119.914 -0.063 0.000 3.156 222 V HA 0.652 4.771 4.120 -0.001 0.000 0.311 222 V C -0.258 175.772 176.094 -0.106 0.000 1.208 222 V CA -0.626 61.634 62.300 -0.068 0.000 1.063 222 V CB 1.906 33.691 31.823 -0.063 0.000 1.098 222 V HN 0.582 nan 8.190 nan 0.000 0.452 223 T N 1.236 115.724 114.554 -0.111 0.000 2.771 223 T HA 0.751 5.100 4.350 -0.001 0.000 0.281 223 T C 0.211 174.768 174.700 -0.238 0.000 0.982 223 T CA 0.271 62.260 62.100 -0.184 0.000 0.978 223 T CB 1.025 69.838 68.868 -0.091 0.000 0.930 223 T HN 1.298 nan 8.240 nan 0.000 0.447 224 G N 1.591 110.060 108.800 -0.551 0.000 2.521 224 G HA2 0.679 4.638 3.960 -0.001 0.000 0.323 224 G HA3 0.679 4.638 3.960 -0.001 0.000 0.323 224 G C -1.136 173.664 174.900 -0.167 0.000 1.211 224 G CA -0.739 44.131 45.100 -0.384 0.000 0.979 224 G HN 0.655 nan 8.290 nan 0.000 0.490 225 K N 0.227 120.787 120.400 0.266 0.000 2.471 225 K HA 0.376 4.695 4.320 -0.001 0.000 0.252 225 K C 0.072 177.029 176.600 0.595 0.000 0.938 225 K CA -0.662 55.848 56.287 0.372 0.000 0.796 225 K CB 1.595 34.243 32.500 0.246 0.000 1.161 225 K HN 0.540 nan 8.250 nan 0.000 0.425 226 R N 1.869 122.667 120.500 0.496 0.000 2.652 226 R HA 0.167 4.507 4.340 -0.001 0.000 0.271 226 R C 1.332 177.777 176.300 0.241 0.000 1.129 226 R CA -0.363 55.956 56.100 0.366 0.000 1.200 226 R CB 0.385 30.751 30.300 0.110 0.000 1.146 226 R HN 0.649 nan 8.270 nan 0.000 0.581 227 R N 1.062 121.567 120.500 0.007 0.000 2.091 227 R HA -0.173 4.167 4.340 -0.001 0.000 0.238 227 R C 0.986 177.183 176.300 -0.173 0.000 1.136 227 R CA 2.382 58.271 56.100 -0.352 0.000 0.959 227 R CB -0.285 29.515 30.300 -0.834 0.000 0.856 227 R HN 0.741 nan 8.270 nan 0.000 0.437 228 D N -1.744 118.596 120.400 -0.100 0.000 2.378 228 D HA 0.043 4.682 4.640 -0.001 0.000 0.227 228 D C 1.091 177.395 176.300 0.008 0.000 1.012 228 D CA 0.899 54.866 54.000 -0.055 0.000 0.905 228 D CB 0.219 40.988 40.800 -0.051 0.000 0.895 228 D HN 0.446 nan 8.370 nan 0.000 0.532 229 G N -0.283 108.552 108.800 0.058 0.000 2.195 229 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 229 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 229 G C 0.525 175.485 174.900 0.100 0.000 0.984 229 G CA 0.358 45.510 45.100 0.087 0.000 0.633 229 G HN 0.810 nan 8.290 nan 0.000 0.525 230 T N 0.496 115.109 114.554 0.099 0.000 2.907 230 T HA 0.556 4.906 4.350 -0.001 0.000 0.298 230 T C 0.537 175.357 174.700 0.200 0.000 1.017 230 T CA 0.705 62.873 62.100 0.114 0.000 1.118 230 T CB 1.617 70.531 68.868 0.077 0.000 0.948 230 T HN 1.239 nan 8.240 nan 0.000 0.531 231 T N 0.581 115.242 114.554 0.179 0.000 2.929 231 T HA 0.730 5.079 4.350 -0.001 0.000 0.284 231 T C -0.505 174.357 174.700 0.270 0.000 1.014 231 T CA -1.034 61.181 62.100 0.192 0.000 1.051 231 T CB 0.750 69.668 68.868 0.084 0.000 1.028 231 T HN 0.882 nan 8.240 nan 0.000 0.485 232 F N -0.728 119.237 119.950 0.024 0.000 2.668 232 F HA 0.782 5.309 4.527 -0.001 0.000 0.309 232 F C -3.193 172.615 175.800 0.015 0.000 1.117 232 F CA -2.735 55.267 58.000 0.003 0.000 0.951 232 F CB 1.145 40.124 39.000 -0.034 0.000 1.323 232 F HN 0.418 nan 8.300 nan 0.000 0.451 233 P HA 0.410 nan 4.420 nan 0.000 0.285 233 P C -1.333 175.991 177.300 0.040 0.000 1.259 233 P CA -0.197 62.901 63.100 -0.004 0.000 0.794 233 P CB 1.713 33.448 31.700 0.058 0.000 0.940 234 M N 0.758 120.341 119.600 -0.027 0.000 2.465 234 M HA 0.442 4.921 4.480 -0.001 0.000 0.284 234 M C -1.162 175.186 176.300 0.080 0.000 1.212 234 M CA -0.906 54.433 55.300 0.065 0.000 0.910 234 M CB 2.677 35.291 32.600 0.023 0.000 1.725 234 M HN 0.272 nan 8.290 nan 0.000 0.477 235 H N 2.092 121.199 119.070 0.062 0.000 2.463 235 H HA 0.737 5.292 4.556 -0.001 0.000 0.332 235 H C -2.192 173.185 175.328 0.081 0.000 1.127 235 H CA -0.563 55.519 56.048 0.056 0.000 1.238 235 H CB 1.922 31.718 29.762 0.057 0.000 1.478 235 H HN 0.723 nan 8.280 nan 0.000 0.499 236 L N 3.152 124.067 121.223 -0.513 0.000 2.385 236 L HA 0.335 4.674 4.340 -0.001 0.000 0.273 236 L C -0.958 175.758 176.870 -0.256 0.000 0.990 236 L CA -0.260 54.456 54.840 -0.207 0.000 0.821 236 L CB 2.056 44.039 42.059 -0.127 0.000 1.279 236 L HN 0.518 nan 8.230 nan 0.000 0.412 237 S N 4.755 120.456 115.700 0.002 0.000 2.500 237 S HA 0.826 5.296 4.470 -0.001 0.000 0.301 237 S C -0.913 173.623 174.600 -0.107 0.000 1.092 237 S CA -0.349 57.851 58.200 -0.000 0.000 1.030 237 S CB 1.459 64.736 63.200 0.129 0.000 1.031 237 S HN 0.362 nan 8.310 nan 0.000 0.483 238 I N 1.838 122.328 120.570 -0.133 0.000 2.608 238 I HA 0.714 4.883 4.170 -0.001 0.000 0.295 238 I C 0.508 176.545 176.117 -0.133 0.000 1.049 238 I CA -0.156 61.064 61.300 -0.133 0.000 1.063 238 I CB 1.996 39.933 38.000 -0.105 0.000 1.248 238 I HN 0.730 nan 8.210 nan 0.000 0.424 239 G N 2.778 111.513 108.800 -0.108 0.000 2.630 239 G HA2 0.755 4.714 3.960 -0.001 0.000 0.296 239 G HA3 0.755 4.714 3.960 -0.001 0.000 0.296 239 G C -1.700 173.230 174.900 0.048 0.000 1.285 239 G CA -0.438 44.621 45.100 -0.068 0.000 0.958 239 G HN 0.581 nan 8.290 nan 0.000 0.479 240 E N -0.797 119.416 120.200 0.022 0.000 2.288 240 E HA 0.677 5.027 4.350 -0.001 0.000 0.268 240 E C -0.534 176.021 176.600 -0.076 0.000 0.885 240 E CA -0.818 55.553 56.400 -0.048 0.000 0.767 240 E CB 1.942 31.674 29.700 0.052 0.000 1.220 240 E HN 0.678 nan 8.360 nan 0.000 0.427 241 M N 0.921 120.442 119.600 -0.131 0.000 2.644 241 M HA 0.485 4.965 4.480 -0.001 0.000 0.273 241 M C -1.696 174.581 176.300 -0.037 0.000 1.253 241 M CA -1.009 54.256 55.300 -0.058 0.000 0.852 241 M CB 2.321 34.901 32.600 -0.033 0.000 1.708 241 M HN 0.205 nan 8.290 nan 0.000 0.471 242 Q N 1.112 120.909 119.800 -0.004 0.000 2.306 242 Q HA 0.701 5.040 4.340 -0.001 0.000 0.265 242 Q C -1.414 174.611 176.000 0.041 0.000 1.022 242 Q CA -0.553 55.270 55.803 0.034 0.000 0.853 242 Q CB 2.284 31.026 28.738 0.006 0.000 1.327 242 Q HN 0.817 nan 8.270 nan 0.000 0.449 243 S N -0.357 115.405 115.700 0.103 0.000 2.720 243 S HA 0.509 4.978 4.470 -0.001 0.000 0.278 243 S C 0.196 174.847 174.600 0.085 0.000 1.172 243 S CA 0.354 58.563 58.200 0.016 0.000 1.019 243 S CB 0.624 63.700 63.200 -0.207 0.000 1.049 243 S HN 0.905 nan 8.310 nan 0.000 0.483 244 G N 2.840 111.661 108.800 0.035 0.000 2.249 244 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.273 244 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.273 244 G C 1.321 176.248 174.900 0.046 0.000 1.036 244 G CA 0.903 46.028 45.100 0.041 0.000 0.824 244 G HN 2.252 nan 8.290 nan 0.000 0.504 245 G N -1.733 107.089 108.800 0.037 0.000 2.184 245 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.264 245 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.264 245 G C 0.063 174.970 174.900 0.012 0.000 0.975 245 G CA 1.107 46.219 45.100 0.020 0.000 0.642 245 G HN 1.057 nan 8.290 nan 0.000 0.536 246 E N 0.994 121.218 120.200 0.041 0.000 2.227 246 E HA 0.488 4.838 4.350 -0.001 0.000 0.268 246 E C -2.518 174.035 176.600 -0.079 0.000 0.907 246 E CA -2.164 54.213 56.400 -0.039 0.000 0.786 246 E CB 2.620 32.282 29.700 -0.064 0.000 1.191 246 E HN 0.161 nan 8.360 nan 0.000 0.411 247 P HA 0.143 nan 4.420 nan 0.000 0.278 247 P C -1.379 175.521 177.300 -0.666 0.000 1.238 247 P CA -0.057 62.826 63.100 -0.361 0.000 0.794 247 P CB 0.642 32.124 31.700 -0.363 0.000 0.955 248 Y N 0.591 120.579 120.300 -0.520 0.000 2.492 248 Y HA 0.485 5.035 4.550 -0.001 0.000 0.346 248 Y C -0.219 175.305 175.900 -0.628 0.000 0.997 248 Y CA -0.492 57.362 58.100 -0.411 0.000 1.025 248 Y CB 1.861 40.211 38.460 -0.183 0.000 1.263 248 Y HN 0.191 nan 8.280 nan 0.000 0.454 249 F N 0.905 120.914 119.950 0.099 0.000 2.482 249 F HA 0.579 5.106 4.527 -0.001 0.000 0.331 249 F C 0.028 175.854 175.800 0.044 0.000 1.115 249 F CA -0.961 57.058 58.000 0.032 0.000 0.955 249 F CB 2.117 41.109 39.000 -0.014 0.000 1.136 249 F HN 0.346 nan 8.300 nan 0.000 0.452 250 T N -0.179 114.462 114.554 0.145 0.000 2.794 250 T HA 0.778 5.127 4.350 -0.001 0.000 0.280 250 T C -0.141 174.563 174.700 0.006 0.000 0.987 250 T CA -0.837 61.307 62.100 0.073 0.000 0.993 250 T CB 1.513 70.381 68.868 0.001 0.000 0.939 250 T HN 0.860 nan 8.240 nan 0.000 0.449 251 G N 2.120 110.967 108.800 0.079 0.000 2.530 251 G HA2 0.629 4.588 3.960 -0.001 0.000 0.316 251 G HA3 0.629 4.588 3.960 -0.001 0.000 0.316 251 G C -1.036 174.033 174.900 0.282 0.000 1.298 251 G CA -0.959 44.187 45.100 0.077 0.000 0.948 251 G HN 0.770 nan 8.290 nan 0.000 0.486 252 F N 2.083 122.076 119.950 0.071 0.000 2.411 252 F HA 0.430 4.956 4.527 -0.001 0.000 0.352 252 F C 0.080 175.941 175.800 0.102 0.000 1.123 252 F CA -1.025 57.022 58.000 0.079 0.000 1.044 252 F CB 2.376 41.427 39.000 0.085 0.000 1.135 252 F HN 0.033 nan 8.300 nan 0.000 0.461 253 V N 5.072 125.159 119.914 0.288 0.000 2.459 253 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 253 V C -0.228 175.985 176.094 0.198 0.000 1.029 253 V CA -0.751 61.697 62.300 0.246 0.000 0.874 253 V CB 1.924 33.927 31.823 0.299 0.000 0.985 253 V HN 0.701 nan 8.190 nan 0.000 0.438 254 R N 2.394 123.019 120.500 0.209 0.000 2.388 254 R HA 0.338 4.678 4.340 -0.001 0.000 0.314 254 R C -1.087 175.313 176.300 0.166 0.000 0.959 254 R CA -0.757 55.439 56.100 0.161 0.000 0.851 254 R CB 1.701 32.101 30.300 0.167 0.000 1.168 254 R HN 0.806 nan 8.270 nan 0.000 0.472 255 D N 3.599 124.075 120.400 0.128 0.000 2.371 255 D HA 0.026 4.665 4.640 -0.001 0.000 0.256 255 D C 0.621 176.989 176.300 0.113 0.000 1.193 255 D CA -0.022 54.069 54.000 0.152 0.000 0.881 255 D CB 0.918 41.727 40.800 0.015 0.000 1.143 255 D HN 0.470 nan 8.370 nan 0.000 0.473 256 L N 3.162 124.475 121.223 0.150 0.000 2.607 256 L HA 0.179 4.518 4.340 -0.001 0.000 0.228 256 L C 2.399 179.319 176.870 0.083 0.000 1.123 256 L CA 0.658 55.558 54.840 0.099 0.000 0.890 256 L CB -0.587 41.532 42.059 0.099 0.000 1.103 256 L HN 0.623 nan 8.230 nan 0.000 0.468 257 T N -0.172 114.441 114.554 0.098 0.000 2.904 257 T HA 0.064 4.414 4.350 -0.001 0.000 0.267 257 T C 0.970 175.675 174.700 0.009 0.000 1.059 257 T CA 1.824 63.959 62.100 0.057 0.000 1.137 257 T CB -0.111 68.781 68.868 0.041 0.000 0.879 257 T HN 0.324 nan 8.240 nan 0.000 0.467 258 E N -0.092 120.104 120.200 -0.007 0.000 2.829 258 E HA 0.549 4.898 4.350 -0.001 0.000 0.350 258 E C -0.517 176.072 176.600 -0.019 0.000 1.119 258 E CA 0.126 56.514 56.400 -0.021 0.000 0.764 258 E CB -1.400 28.273 29.700 -0.044 0.000 1.576 258 E HN 1.115 nan 8.360 nan 0.000 0.379 259 H N 0.000 119.067 119.070 -0.005 0.000 2.539 259 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 259 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 259 H CB 0.000 29.765 29.762 0.005 0.000 1.292 259 H HN 0.000 nan 8.280 nan 0.000 0.496