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_B DATA FIRST_RESID 151 DATA SEQUENCE TIPDAMIVID GHGIIQLFST AAERLFGWSE LEAIGQNVNI LMPEPDRSRH DATA SEQUENCE DSYISRYRTT SDPHIIGIGR IVTGKRRDGT TFPMHLSIGE MQSGGEPYFT DATA SEQUENCE GFVRDLT 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.673 174.700 -0.045 0.000 1.109 151 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 151 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 152 I N 3.249 123.787 120.570 -0.055 0.000 2.365 152 I HA 0.549 4.719 4.170 0.000 0.000 0.291 152 I C -1.859 174.279 176.117 0.035 0.000 1.004 152 I CA -1.991 59.261 61.300 -0.079 0.000 1.311 152 I CB 0.931 38.805 38.000 -0.210 0.000 1.401 152 I HN 0.631 nan 8.210 nan 0.000 0.491 153 P HA 0.184 nan 4.420 nan 0.000 0.269 153 P C 0.045 177.471 177.300 0.209 0.000 1.215 153 P CA 0.253 63.451 63.100 0.163 0.000 0.780 153 P CB 0.408 32.230 31.700 0.203 0.000 0.898 154 D N 0.753 121.227 120.400 0.124 0.000 2.289 154 D HA 0.145 4.785 4.640 0.000 0.000 0.207 154 D C 1.157 177.493 176.300 0.061 0.000 0.966 154 D CA 0.568 54.624 54.000 0.094 0.000 0.868 154 D CB 0.071 40.899 40.800 0.048 0.000 0.943 154 D HN 0.685 nan 8.370 nan 0.000 0.514 155 A N 0.196 123.050 122.820 0.056 0.000 2.376 155 A HA 0.597 4.917 4.320 0.000 0.000 0.298 155 A C 0.058 177.596 177.584 -0.075 0.000 1.271 155 A CA -0.064 51.966 52.037 -0.011 0.000 0.926 155 A CB -0.202 18.819 19.000 0.036 0.000 1.141 155 A HN 0.577 nan 8.150 nan 0.000 0.539 156 M N 3.574 123.053 119.600 -0.201 0.000 2.456 156 M HA 0.742 5.222 4.480 0.000 0.000 0.324 156 M C -1.672 174.429 176.300 -0.331 0.000 1.124 156 M CA -0.584 54.478 55.300 -0.397 0.000 0.959 156 M CB 1.299 33.627 32.600 -0.453 0.000 1.692 156 M HN 0.545 nan 8.290 nan 0.000 0.444 157 I N 4.255 124.638 120.570 -0.312 0.000 2.569 157 I HA 0.490 4.660 4.170 0.000 0.000 0.290 157 I C -1.278 174.787 176.117 -0.087 0.000 1.088 157 I CA -0.945 60.271 61.300 -0.140 0.000 1.047 157 I CB 2.357 40.310 38.000 -0.078 0.000 1.237 157 I HN 0.362 nan 8.210 nan 0.000 0.421 158 V N 6.487 126.401 119.914 0.000 0.000 2.487 158 V HA 0.563 4.683 4.120 0.000 0.000 0.298 158 V C -0.151 176.015 176.094 0.120 0.000 1.028 158 V CA -0.550 61.783 62.300 0.056 0.000 0.860 158 V CB 1.894 33.739 31.823 0.037 0.000 0.991 158 V HN 0.594 nan 8.190 nan 0.000 0.427 159 I N 1.008 121.685 120.570 0.178 0.000 2.846 159 I HA 0.825 4.995 4.170 0.000 0.000 0.307 159 I C -0.422 175.818 176.117 0.204 0.000 1.053 159 I CA -0.829 60.577 61.300 0.178 0.000 1.050 159 I CB 2.277 40.368 38.000 0.152 0.000 1.239 159 I HN 0.622 nan 8.210 nan 0.000 0.439 160 D N 2.692 123.141 120.400 0.082 0.000 2.478 160 D HA 0.234 4.874 4.640 0.000 0.000 0.274 160 D C 1.270 177.493 176.300 -0.127 0.000 1.234 160 D CA -0.298 53.574 54.000 -0.214 0.000 1.069 160 D CB 0.536 41.200 40.800 -0.227 0.000 1.113 160 D HN 0.767 nan 8.370 nan 0.000 0.571 161 G N -1.880 106.706 108.800 -0.358 0.000 2.586 161 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 161 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 161 G C 0.782 175.523 174.900 -0.265 0.000 1.128 161 G CA 0.525 45.476 45.100 -0.249 0.000 0.774 161 G HN 0.554 nan 8.290 nan 0.000 0.543 162 H N -0.688 118.399 119.070 0.028 0.000 2.592 162 H HA 0.251 4.807 4.556 0.000 0.000 0.279 162 H C 1.964 177.308 175.328 0.026 0.000 1.089 162 H CA 0.159 56.218 56.048 0.019 0.000 1.150 162 H CB 0.505 30.261 29.762 -0.010 0.000 1.575 162 H HN 0.358 nan 8.280 nan 0.000 0.547 163 G N 1.357 110.233 108.800 0.126 0.000 2.159 163 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 163 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 163 G C 0.123 175.052 174.900 0.048 0.000 0.977 163 G CA -0.088 45.071 45.100 0.098 0.000 0.652 163 G HN 0.194 nan 8.290 nan 0.000 0.531 164 I N 1.636 122.242 120.570 0.060 0.000 2.416 164 I HA 0.314 4.484 4.170 0.000 0.000 0.288 164 I C 1.337 177.465 176.117 0.018 0.000 1.051 164 I CA -1.392 59.919 61.300 0.019 0.000 1.375 164 I CB 0.728 38.752 38.000 0.040 0.000 1.407 164 I HN 0.059 nan 8.210 nan 0.000 0.516 165 I N 6.708 127.256 120.570 -0.038 0.000 2.598 165 I HA -0.051 4.119 4.170 0.000 0.000 0.284 165 I C 1.309 177.433 176.117 0.012 0.000 1.140 165 I CA 0.123 61.407 61.300 -0.027 0.000 1.420 165 I CB 0.564 38.485 38.000 -0.132 0.000 1.387 165 I HN 0.565 nan 8.210 nan 0.000 0.553 166 Q N 5.692 125.532 119.800 0.067 0.000 2.423 166 Q HA 0.357 4.697 4.340 0.000 0.000 0.231 166 Q C -0.023 176.012 176.000 0.059 0.000 0.894 166 Q CA 0.452 56.301 55.803 0.077 0.000 0.938 166 Q CB 1.237 30.057 28.738 0.136 0.000 1.079 166 Q HN 0.627 nan 8.270 nan 0.000 0.552 167 L N -0.231 121.038 121.223 0.077 0.000 2.445 167 L HA 0.549 4.889 4.340 0.000 0.000 0.262 167 L C -1.866 175.110 176.870 0.176 0.000 0.974 167 L CA -0.808 54.084 54.840 0.087 0.000 0.822 167 L CB 2.142 44.218 42.059 0.029 0.000 1.339 167 L HN -0.108 nan 8.230 nan 0.000 0.409 168 F N 3.539 123.469 119.950 -0.034 0.000 2.745 168 F HA 0.429 4.957 4.527 0.000 0.000 0.343 168 F C 0.074 175.876 175.800 0.003 0.000 1.196 168 F CA -0.497 57.486 58.000 -0.028 0.000 1.021 168 F CB 1.695 40.680 39.000 -0.024 0.000 1.297 168 F HN 0.512 nan 8.300 nan 0.000 0.486 169 S N 2.488 118.087 115.700 -0.168 0.000 2.584 169 S HA 0.135 4.605 4.470 0.000 0.000 0.270 169 S C 1.185 175.729 174.600 -0.093 0.000 1.346 169 S CA 0.124 58.263 58.200 -0.101 0.000 1.018 169 S CB 1.265 64.400 63.200 -0.108 0.000 0.899 169 S HN 0.669 nan 8.310 nan 0.000 0.542 170 T N 2.387 116.933 114.554 -0.014 0.000 2.665 170 T HA -0.168 4.182 4.350 0.000 0.000 0.268 170 T C 2.138 176.834 174.700 -0.008 0.000 1.035 170 T CA 1.933 64.043 62.100 0.016 0.000 1.151 170 T CB -1.045 67.837 68.868 0.023 0.000 0.862 170 T HN 0.892 nan 8.240 nan 0.000 0.438 171 A N 1.128 123.929 122.820 -0.032 0.000 2.019 171 A HA 0.169 4.489 4.320 0.000 0.000 0.219 171 A C 2.582 180.133 177.584 -0.056 0.000 1.164 171 A CA 1.766 53.783 52.037 -0.033 0.000 0.644 171 A CB -0.892 18.096 19.000 -0.021 0.000 0.805 171 A HN 0.537 nan 8.150 nan 0.000 0.449 172 A N -0.128 122.597 122.820 -0.159 0.000 1.929 172 A HA -0.094 4.226 4.320 0.000 0.000 0.216 172 A C 1.874 179.431 177.584 -0.046 0.000 1.176 172 A CA 1.377 53.251 52.037 -0.272 0.000 0.628 172 A CB -0.425 17.977 19.000 -0.998 0.000 0.816 172 A HN 0.618 nan 8.150 nan 0.000 0.444 173 E N -0.282 119.943 120.200 0.042 0.000 2.085 173 E HA -0.204 4.146 4.350 0.000 0.000 0.194 173 E C 2.320 179.074 176.600 0.257 0.000 0.994 173 E CA 1.180 57.802 56.400 0.371 0.000 0.801 173 E CB -0.196 29.678 29.700 0.290 0.000 0.743 173 E HN 0.504 nan 8.360 nan 0.000 0.453 174 R N 0.278 120.845 120.500 0.111 0.000 2.073 174 R HA -0.130 4.210 4.340 0.000 0.000 0.234 174 R C 2.482 178.774 176.300 -0.013 0.000 1.134 174 R CA 0.855 56.979 56.100 0.040 0.000 0.952 174 R CB -0.371 29.925 30.300 -0.007 0.000 0.850 174 R HN 0.116 nan 8.270 nan 0.000 0.433 175 L N -0.090 121.098 121.223 -0.058 0.000 2.017 175 L HA -0.119 4.221 4.340 0.000 0.000 0.208 175 L C 1.542 178.211 176.870 -0.335 0.000 1.073 175 L CA 1.851 56.513 54.840 -0.297 0.000 0.745 175 L CB -0.265 41.565 42.059 -0.383 0.000 0.894 175 L HN 0.038 nan 8.230 nan 0.000 0.432 176 F N -0.796 119.277 119.950 0.205 0.000 2.746 176 F HA 0.360 4.887 4.527 -0.000 0.000 0.297 176 F C 1.909 177.908 175.800 0.333 0.000 1.113 176 F CA 0.541 58.779 58.000 0.397 0.000 1.367 176 F CB -0.173 39.221 39.000 0.658 0.000 1.111 176 F HN 0.179 nan 8.300 nan 0.000 0.590 177 G N -0.656 108.357 108.800 0.355 0.000 2.159 177 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 177 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 177 G C -0.262 174.685 174.900 0.078 0.000 0.977 177 G CA -0.321 44.853 45.100 0.123 0.000 0.652 177 G HN 0.250 nan 8.290 nan 0.000 0.531 178 W N 1.553 123.008 121.300 0.258 0.000 2.496 178 W HA 0.670 5.330 4.660 0.000 0.000 0.327 178 W C 0.887 177.512 176.519 0.176 0.000 1.086 178 W CA -0.211 57.214 57.345 0.134 0.000 1.222 178 W CB 1.330 30.768 29.460 -0.036 0.000 1.304 178 W HN 0.464 nan 8.180 nan 0.000 0.547 179 S N 0.435 116.322 115.700 0.311 0.000 2.601 179 S HA 0.109 4.579 4.470 0.000 0.000 0.271 179 S C 1.030 175.748 174.600 0.196 0.000 1.305 179 S CA -0.319 58.024 58.200 0.238 0.000 1.022 179 S CB 1.323 64.609 63.200 0.143 0.000 0.940 179 S HN 0.716 nan 8.310 nan 0.000 0.525 180 E N 1.237 121.579 120.200 0.236 0.000 2.160 180 E HA -0.203 4.147 4.350 0.000 0.000 0.195 180 E C 1.318 177.941 176.600 0.039 0.000 0.991 180 E CA 0.990 57.491 56.400 0.170 0.000 0.810 180 E CB -0.668 29.165 29.700 0.221 0.000 0.742 180 E HN 0.572 nan 8.360 nan 0.000 0.466 181 L N 1.880 123.139 121.223 0.061 0.000 2.042 181 L HA -0.205 4.135 4.340 0.000 0.000 0.210 181 L C 2.571 179.450 176.870 0.015 0.000 1.076 181 L CA 2.356 57.217 54.840 0.036 0.000 0.749 181 L CB -0.752 41.335 42.059 0.047 0.000 0.893 181 L HN 0.358 nan 8.230 nan 0.000 0.432 182 E N -0.906 119.316 120.200 0.037 0.000 2.318 182 E HA 0.045 4.395 4.350 0.000 0.000 0.193 182 E C 2.031 178.588 176.600 -0.073 0.000 0.998 182 E CA 0.782 57.212 56.400 0.050 0.000 0.859 182 E CB -0.170 29.642 29.700 0.185 0.000 0.812 182 E HN 0.365 nan 8.360 nan 0.000 0.492 183 A N 2.027 124.712 122.820 -0.225 0.000 1.903 183 A HA 0.124 4.444 4.320 0.000 0.000 0.213 183 A C 1.435 178.781 177.584 -0.397 0.000 1.185 183 A CA 0.055 51.753 52.037 -0.565 0.000 0.628 183 A CB -0.395 17.890 19.000 -1.191 0.000 0.830 183 A HN 0.157 nan 8.150 nan 0.000 0.446 184 I N 0.035 120.467 120.570 -0.230 0.000 2.683 184 I HA 0.254 4.424 4.170 0.000 0.000 0.286 184 I C 1.566 177.621 176.117 -0.103 0.000 1.175 184 I CA 1.268 62.493 61.300 -0.124 0.000 1.429 184 I CB 0.378 38.351 38.000 -0.044 0.000 1.371 184 I HN 0.532 nan 8.210 nan 0.000 0.569 185 G N 4.155 112.906 108.800 -0.082 0.000 2.195 185 G HA2 -0.213 3.748 3.960 0.000 0.000 0.246 185 G HA3 -0.213 3.748 3.960 0.000 0.000 0.246 185 G C 0.175 175.020 174.900 -0.092 0.000 0.984 185 G CA -0.388 44.675 45.100 -0.062 0.000 0.633 185 G HN 0.600 nan 8.290 nan 0.000 0.525 186 Q N -0.120 119.587 119.800 -0.155 0.000 2.215 186 Q HA 0.479 4.819 4.340 0.000 0.000 0.256 186 Q C 0.059 175.945 176.000 -0.189 0.000 0.972 186 Q CA -0.731 54.956 55.803 -0.192 0.000 0.889 186 Q CB 1.164 29.720 28.738 -0.304 0.000 1.281 186 Q HN 0.332 nan 8.270 nan 0.000 0.456 187 N N -0.443 118.156 118.700 -0.168 0.000 2.518 187 N HA -0.042 4.698 4.740 0.000 0.000 0.266 187 N C 0.698 176.079 175.510 -0.215 0.000 1.196 187 N CA -0.046 52.920 53.050 -0.140 0.000 0.947 187 N CB 0.955 39.380 38.487 -0.104 0.000 1.098 187 N HN 0.374 nan 8.380 nan 0.000 0.450 188 V N 2.974 122.772 119.914 -0.192 0.000 3.026 188 V HA -0.186 3.934 4.120 0.000 0.000 0.265 188 V C 1.454 177.352 176.094 -0.328 0.000 1.121 188 V CA 1.902 64.041 62.300 -0.269 0.000 1.142 188 V CB -1.128 30.561 31.823 -0.224 0.000 0.730 188 V HN 0.895 nan 8.190 nan 0.000 0.503 189 N N 1.537 120.079 118.700 -0.264 0.000 2.520 189 N HA -0.154 4.586 4.740 0.000 0.000 0.185 189 N C 1.561 176.957 175.510 -0.189 0.000 1.068 189 N CA 1.794 54.706 53.050 -0.230 0.000 0.911 189 N CB -1.005 37.401 38.487 -0.134 0.000 0.961 189 N HN 0.724 nan 8.380 nan 0.000 0.446 190 I N -2.914 117.507 120.570 -0.249 0.000 2.916 190 I HA 0.016 4.186 4.170 0.000 0.000 0.267 190 I C 0.854 176.868 176.117 -0.172 0.000 1.263 190 I CA 0.854 62.013 61.300 -0.236 0.000 1.471 190 I CB -0.208 37.508 38.000 -0.474 0.000 1.089 190 I HN 0.016 nan 8.210 nan 0.000 0.468 191 L N 1.744 122.834 121.223 -0.221 0.000 2.628 191 L HA 0.365 4.705 4.340 0.000 0.000 0.229 191 L C 0.507 177.404 176.870 0.045 0.000 1.137 191 L CA -0.107 54.669 54.840 -0.107 0.000 0.909 191 L CB -0.220 41.573 42.059 -0.444 0.000 1.137 191 L HN 0.407 nan 8.230 nan 0.000 0.470 192 M N -1.351 118.244 119.600 -0.008 0.000 2.619 192 M HA 0.684 5.164 4.480 0.000 0.000 0.297 192 M C -2.980 173.336 176.300 0.027 0.000 1.229 192 M CA -1.917 53.388 55.300 0.008 0.000 0.860 192 M CB 2.358 34.933 32.600 -0.042 0.000 1.741 192 M HN -0.342 nan 8.290 nan 0.000 0.462 193 P HA 0.307 nan 4.420 nan 0.000 0.281 193 P C -1.054 176.262 177.300 0.027 0.000 1.264 193 P CA -0.226 62.894 63.100 0.034 0.000 0.824 193 P CB 0.914 32.633 31.700 0.030 0.000 1.092 194 E N 1.518 121.733 120.200 0.025 0.000 2.392 194 E HA 0.084 4.434 4.350 0.000 0.000 0.259 194 E C -1.207 175.411 176.600 0.029 0.000 1.108 194 E CA -1.266 55.147 56.400 0.021 0.000 0.916 194 E CB 0.031 29.740 29.700 0.016 0.000 0.989 194 E HN 0.431 nan 8.360 nan 0.000 0.432 195 P HA -0.024 nan 4.420 nan 0.000 0.235 195 P C 0.352 177.663 177.300 0.019 0.000 1.177 195 P CA 0.434 63.549 63.100 0.025 0.000 0.785 195 P CB 0.467 32.187 31.700 0.034 0.000 0.885 196 D N 1.076 121.515 120.400 0.065 0.000 2.157 196 D HA -0.222 4.418 4.640 0.000 0.000 0.191 196 D C 2.040 178.341 176.300 0.001 0.000 1.004 196 D CA 1.286 55.346 54.000 0.101 0.000 0.854 196 D CB -0.341 40.562 40.800 0.172 0.000 0.936 196 D HN 0.242 nan 8.370 nan 0.000 0.446 197 R N 0.674 121.172 120.500 -0.004 0.000 2.119 197 R HA -0.138 4.202 4.340 0.000 0.000 0.246 197 R C 2.126 178.389 176.300 -0.061 0.000 1.146 197 R CA 1.814 57.894 56.100 -0.035 0.000 0.962 197 R CB -0.045 30.242 30.300 -0.022 0.000 0.863 197 R HN -0.006 nan 8.270 nan 0.000 0.442 198 S N -0.493 115.165 115.700 -0.069 0.000 2.496 198 S HA 0.076 4.546 4.470 0.000 0.000 0.224 198 S C 1.318 175.825 174.600 -0.156 0.000 0.996 198 S CA 0.580 58.728 58.200 -0.086 0.000 0.927 198 S CB 0.170 63.336 63.200 -0.057 0.000 0.774 198 S HN 0.394 nan 8.310 nan 0.000 0.524 199 R N -0.463 119.875 120.500 -0.269 0.000 2.397 199 R HA 0.257 4.597 4.340 0.000 0.000 0.241 199 R C 1.649 177.328 176.300 -1.036 0.000 0.914 199 R CA -0.093 55.683 56.100 -0.541 0.000 1.071 199 R CB -0.070 29.909 30.300 -0.534 0.000 1.116 199 R HN 0.379 nan 8.270 nan 0.000 0.524 200 H N 1.432 120.058 119.070 -0.740 0.000 2.387 200 H HA -0.107 4.449 4.556 0.000 0.000 0.299 200 H C 0.752 175.913 175.328 -0.278 0.000 1.090 200 H CA 1.647 57.382 56.048 -0.522 0.000 1.332 200 H CB 0.486 30.146 29.762 -0.169 0.000 1.386 200 H HN 0.106 nan 8.280 nan 0.000 0.516 201 D N -0.248 120.071 120.400 -0.136 0.000 2.123 201 D HA -0.150 4.490 4.640 0.000 0.000 0.196 201 D C 2.463 178.699 176.300 -0.107 0.000 0.992 201 D CA 1.738 55.695 54.000 -0.073 0.000 0.833 201 D CB -0.317 40.455 40.800 -0.047 0.000 0.954 201 D HN 0.456 nan 8.370 nan 0.000 0.455 202 S N -0.810 114.791 115.700 -0.165 0.000 2.423 202 S HA -0.161 4.309 4.470 0.000 0.000 0.231 202 S C 2.184 176.777 174.600 -0.011 0.000 1.014 202 S CA 0.585 58.731 58.200 -0.090 0.000 0.965 202 S CB -0.847 62.296 63.200 -0.095 0.000 0.785 202 S HN 0.450 nan 8.310 nan 0.000 0.495 203 Y N 1.334 121.533 120.300 -0.168 0.000 2.145 203 Y HA -0.038 4.513 4.550 0.000 0.000 0.286 203 Y C 2.507 178.254 175.900 -0.255 0.000 1.145 203 Y CA 1.018 58.973 58.100 -0.241 0.000 1.148 203 Y CB -0.320 37.892 38.460 -0.413 0.000 0.981 203 Y HN 0.267 nan 8.280 nan 0.000 0.507 204 I N -0.574 119.922 120.570 -0.122 0.000 2.226 204 I HA -0.307 3.863 4.170 0.000 0.000 0.245 204 I C 2.348 178.448 176.117 -0.029 0.000 1.100 204 I CA 1.131 62.345 61.300 -0.145 0.000 1.374 204 I CB -0.478 37.437 38.000 -0.142 0.000 1.057 204 I HN 0.103 nan 8.210 nan 0.000 0.413 205 S N 0.415 116.110 115.700 -0.008 0.000 2.387 205 S HA -0.240 4.230 4.470 0.000 0.000 0.230 205 S C 2.012 176.616 174.600 0.006 0.000 1.035 205 S CA 1.334 59.541 58.200 0.012 0.000 1.014 205 S CB -0.419 62.787 63.200 0.010 0.000 0.836 205 S HN 0.389 nan 8.310 nan 0.000 0.466 206 R N 0.118 120.620 120.500 0.004 0.000 2.096 206 R HA -0.194 4.146 4.340 0.000 0.000 0.229 206 R C 2.209 178.495 176.300 -0.024 0.000 1.134 206 R CA 1.950 58.044 56.100 -0.010 0.000 0.917 206 R CB -0.818 29.470 30.300 -0.019 0.000 0.832 206 R HN 0.465 nan 8.270 nan 0.000 0.430 207 Y N 1.480 121.689 120.300 -0.151 0.000 2.241 207 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 207 Y C 2.041 177.914 175.900 -0.046 0.000 1.166 207 Y CA 1.895 59.911 58.100 -0.140 0.000 1.203 207 Y CB -0.071 38.278 38.460 -0.186 0.000 0.977 207 Y HN 0.129 nan 8.280 nan 0.000 0.529 208 R N -0.957 119.504 120.500 -0.066 0.000 2.276 208 R HA -0.018 4.322 4.340 0.000 0.000 0.203 208 R C 1.323 177.552 176.300 -0.119 0.000 1.017 208 R CA 1.376 57.421 56.100 -0.090 0.000 1.010 208 R CB -0.209 30.112 30.300 0.035 0.000 0.900 208 R HN 0.476 nan 8.270 nan 0.000 0.469 209 T N -3.973 110.516 114.554 -0.108 0.000 3.145 209 T HA 0.089 4.439 4.350 0.000 0.000 0.281 209 T C 1.050 175.695 174.700 -0.092 0.000 1.003 209 T CA 0.274 62.325 62.100 -0.081 0.000 0.901 209 T CB 0.738 69.581 68.868 -0.041 0.000 1.112 209 T HN 0.157 nan 8.240 nan 0.000 0.535 210 T N -3.116 111.352 114.554 -0.143 0.000 3.073 210 T HA 0.255 4.605 4.350 0.000 0.000 0.264 210 T C 0.948 175.547 174.700 -0.168 0.000 0.893 210 T CA 0.534 62.565 62.100 -0.114 0.000 0.863 210 T CB -0.379 68.450 68.868 -0.064 0.000 1.247 210 T HN 0.168 nan 8.240 nan 0.000 0.546 211 S N 1.188 116.673 115.700 -0.359 0.000 3.419 211 S HA -0.169 4.301 4.470 0.000 0.000 0.350 211 S C -0.336 174.154 174.600 -0.182 0.000 1.128 211 S CA 1.266 59.178 58.200 -0.481 0.000 0.999 211 S CB -1.638 61.406 63.200 -0.261 0.000 0.923 211 S HN 0.881 nan 8.310 nan 0.000 0.522 212 D N 1.692 122.065 120.400 -0.045 0.000 2.441 212 D HA 0.390 5.030 4.640 0.000 0.000 0.231 212 D C -1.916 174.539 176.300 0.259 0.000 1.073 212 D CA -1.714 52.366 54.000 0.132 0.000 0.850 212 D CB 1.078 41.949 40.800 0.118 0.000 1.062 212 D HN 0.052 nan 8.370 nan 0.000 0.524 213 P HA 0.085 nan 4.420 nan 0.000 0.271 213 P C -0.276 177.179 177.300 0.258 0.000 1.216 213 P CA 0.133 63.341 63.100 0.180 0.000 0.776 213 P CB 1.252 33.034 31.700 0.137 0.000 0.881 214 H N 1.292 120.327 119.070 -0.058 0.000 3.091 214 H HA 0.222 4.778 4.556 0.000 0.000 0.249 214 H C 1.252 176.523 175.328 -0.095 0.000 0.985 214 H CA -0.097 55.907 56.048 -0.073 0.000 1.177 214 H CB 0.866 30.565 29.762 -0.104 0.000 1.456 214 H HN 0.229 nan 8.280 nan 0.000 0.467 215 I N 0.845 121.407 120.570 -0.014 0.000 3.812 215 I HA 0.081 4.251 4.170 0.000 0.000 0.292 215 I C 0.712 176.794 176.117 -0.059 0.000 1.206 215 I CA 0.266 61.531 61.300 -0.057 0.000 1.370 215 I CB 0.307 38.246 38.000 -0.102 0.000 1.328 215 I HN 0.060 nan 8.210 nan 0.000 0.453 216 I N 2.391 122.893 120.570 -0.113 0.000 2.742 216 I HA 0.070 4.240 4.170 0.000 0.000 0.287 216 I C 1.516 177.631 176.117 -0.004 0.000 1.186 216 I CA 1.214 62.468 61.300 -0.077 0.000 1.417 216 I CB -0.009 37.889 38.000 -0.169 0.000 1.377 216 I HN 0.535 nan 8.210 nan 0.000 0.556 217 G N 5.119 113.934 108.800 0.024 0.000 2.225 217 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 217 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 217 G C 0.728 175.651 174.900 0.038 0.000 0.988 217 G CA 0.233 45.355 45.100 0.037 0.000 0.625 217 G HN 0.507 nan 8.290 nan 0.000 0.527 218 I N 0.559 121.148 120.570 0.033 0.000 3.132 218 I HA 0.468 4.638 4.170 0.000 0.000 0.255 218 I C 1.676 177.833 176.117 0.066 0.000 1.118 218 I CA 1.935 63.259 61.300 0.041 0.000 1.463 218 I CB -1.277 36.738 38.000 0.026 0.000 1.356 218 I HN 1.496 nan 8.210 nan 0.000 0.463 219 G N 2.150 110.967 108.800 0.028 0.000 2.675 219 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 219 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 219 G C -0.430 174.430 174.900 -0.067 0.000 1.215 219 G CA -0.439 44.652 45.100 -0.014 0.000 0.777 219 G HN 0.539 nan 8.290 nan 0.000 0.638 220 R N 0.234 120.561 120.500 -0.288 0.000 2.692 220 R HA 0.586 4.926 4.340 0.000 0.000 0.269 220 R C -0.926 175.256 176.300 -0.197 0.000 1.030 220 R CA -1.150 54.861 56.100 -0.150 0.000 0.882 220 R CB 1.119 31.366 30.300 -0.090 0.000 1.250 220 R HN 0.651 nan 8.270 nan 0.000 0.465 221 I N 4.486 125.040 120.570 -0.027 0.000 2.315 221 I HA 0.319 4.489 4.170 0.000 0.000 0.291 221 I C 0.388 176.495 176.117 -0.016 0.000 1.006 221 I CA -0.599 60.710 61.300 0.014 0.000 1.265 221 I CB 1.371 39.416 38.000 0.076 0.000 1.387 221 I HN 0.425 nan 8.210 nan 0.000 0.475 222 V N 2.035 121.931 119.914 -0.031 0.000 3.119 222 V HA 0.658 4.778 4.120 0.000 0.000 0.311 222 V C -0.239 175.808 176.094 -0.078 0.000 1.259 222 V CA -0.586 61.690 62.300 -0.039 0.000 1.067 222 V CB 1.947 33.752 31.823 -0.031 0.000 1.123 222 V HN 0.582 nan 8.190 nan 0.000 0.463 223 T N 1.014 115.510 114.554 -0.096 0.000 2.779 223 T HA 0.761 5.111 4.350 0.000 0.000 0.280 223 T C 0.109 174.652 174.700 -0.262 0.000 0.987 223 T CA 0.255 62.245 62.100 -0.184 0.000 0.966 223 T CB 1.062 69.870 68.868 -0.100 0.000 0.933 223 T HN 1.304 nan 8.240 nan 0.000 0.442 224 G N 1.659 110.088 108.800 -0.618 0.000 2.509 224 G HA2 0.670 4.630 3.960 0.000 0.000 0.328 224 G HA3 0.670 4.630 3.960 0.000 0.000 0.328 224 G C -1.155 173.547 174.900 -0.331 0.000 1.194 224 G CA -0.635 44.153 45.100 -0.520 0.000 0.967 224 G HN 0.602 nan 8.290 nan 0.000 0.488 225 K N 0.650 121.131 120.400 0.135 0.000 2.545 225 K HA 0.312 4.632 4.320 0.000 0.000 0.252 225 K C 0.136 177.046 176.600 0.517 0.000 0.948 225 K CA -0.593 55.856 56.287 0.270 0.000 0.827 225 K CB 1.382 33.997 32.500 0.192 0.000 1.128 225 K HN 0.566 nan 8.250 nan 0.000 0.429 226 R N 1.795 122.587 120.500 0.486 0.000 2.726 226 R HA 0.124 4.464 4.340 0.000 0.000 0.272 226 R C 1.364 177.864 176.300 0.334 0.000 1.097 226 R CA -0.236 56.120 56.100 0.426 0.000 1.198 226 R CB 0.434 30.853 30.300 0.199 0.000 1.114 226 R HN 0.608 nan 8.270 nan 0.000 0.550 227 R N 1.093 121.701 120.500 0.181 0.000 2.096 227 R HA -0.156 4.184 4.340 0.000 0.000 0.235 227 R C 0.828 177.084 176.300 -0.072 0.000 1.127 227 R CA 2.186 58.215 56.100 -0.118 0.000 0.968 227 R CB -0.265 29.576 30.300 -0.766 0.000 0.861 227 R HN 0.734 nan 8.270 nan 0.000 0.440 228 D N -1.379 118.995 120.400 -0.042 0.000 2.379 228 D HA 0.033 4.673 4.640 0.000 0.000 0.243 228 D C 1.048 177.362 176.300 0.024 0.000 1.088 228 D CA 0.874 54.858 54.000 -0.026 0.000 0.925 228 D CB 0.084 40.868 40.800 -0.027 0.000 0.888 228 D HN 0.431 nan 8.370 nan 0.000 0.529 229 G N -0.168 108.673 108.800 0.068 0.000 2.253 229 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 229 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 229 G C 0.576 175.535 174.900 0.099 0.000 0.998 229 G CA 0.487 45.638 45.100 0.085 0.000 0.621 229 G HN 0.867 nan 8.290 nan 0.000 0.524 230 T N 0.920 115.536 114.554 0.102 0.000 2.870 230 T HA 0.529 4.879 4.350 0.000 0.000 0.300 230 T C 0.638 175.451 174.700 0.188 0.000 0.989 230 T CA 0.761 62.931 62.100 0.116 0.000 1.139 230 T CB 1.435 70.358 68.868 0.091 0.000 0.920 230 T HN 1.272 nan 8.240 nan 0.000 0.537 231 T N 0.834 115.482 114.554 0.157 0.000 2.927 231 T HA 0.741 5.091 4.350 0.000 0.000 0.281 231 T C -0.441 174.394 174.700 0.225 0.000 0.998 231 T CA -1.004 61.182 62.100 0.144 0.000 1.019 231 T CB 0.790 69.688 68.868 0.049 0.000 1.061 231 T HN 0.956 nan 8.240 nan 0.000 0.518 232 F N -1.559 118.405 119.950 0.023 0.000 2.693 232 F HA 0.754 5.281 4.527 -0.000 0.000 0.309 232 F C -3.279 172.530 175.800 0.014 0.000 1.129 232 F CA -2.568 55.434 58.000 0.003 0.000 0.948 232 F CB 0.894 39.874 39.000 -0.033 0.000 1.315 232 F HN 0.464 nan 8.300 nan 0.000 0.447 233 P HA 0.470 nan 4.420 nan 0.000 0.284 233 P C -1.348 176.033 177.300 0.136 0.000 1.253 233 P CA -0.264 62.860 63.100 0.040 0.000 0.800 233 P CB 1.839 33.587 31.700 0.080 0.000 0.961 234 M N 0.620 120.250 119.600 0.049 0.000 2.465 234 M HA 0.435 4.915 4.480 0.000 0.000 0.284 234 M C -1.178 175.199 176.300 0.129 0.000 1.212 234 M CA -0.892 54.498 55.300 0.150 0.000 0.910 234 M CB 2.653 35.350 32.600 0.161 0.000 1.725 234 M HN 0.281 nan 8.290 nan 0.000 0.477 235 H N 2.233 121.358 119.070 0.093 0.000 2.467 235 H HA 0.751 5.307 4.556 -0.000 0.000 0.331 235 H C -2.205 173.182 175.328 0.099 0.000 1.120 235 H CA -0.538 55.556 56.048 0.076 0.000 1.270 235 H CB 1.934 31.736 29.762 0.066 0.000 1.466 235 H HN 0.756 nan 8.280 nan 0.000 0.504 236 L N 3.328 124.218 121.223 -0.554 0.000 2.409 236 L HA 0.320 4.660 4.340 0.000 0.000 0.272 236 L C -1.134 175.586 176.870 -0.251 0.000 0.980 236 L CA -0.250 54.460 54.840 -0.217 0.000 0.826 236 L CB 2.095 44.099 42.059 -0.091 0.000 1.268 236 L HN 0.483 nan 8.230 nan 0.000 0.407 237 S N 5.796 121.527 115.700 0.052 0.000 2.456 237 S HA 0.717 5.187 4.470 0.000 0.000 0.316 237 S C -0.606 174.104 174.600 0.183 0.000 1.089 237 S CA -0.516 57.760 58.200 0.126 0.000 1.101 237 S CB 1.038 64.362 63.200 0.207 0.000 0.995 237 S HN 0.380 nan 8.310 nan 0.000 0.468 238 I N 2.526 123.164 120.570 0.113 0.000 2.493 238 I HA 0.659 4.829 4.170 0.000 0.000 0.298 238 I C 0.750 176.958 176.117 0.151 0.000 0.998 238 I CA -0.437 60.941 61.300 0.130 0.000 1.137 238 I CB 1.353 39.367 38.000 0.025 0.000 1.310 238 I HN 0.726 nan 8.210 nan 0.000 0.445 239 G N 3.599 112.530 108.800 0.217 0.000 2.605 239 G HA2 0.613 4.573 3.960 0.000 0.000 0.296 239 G HA3 0.613 4.573 3.960 0.000 0.000 0.296 239 G C -1.479 173.558 174.900 0.227 0.000 1.304 239 G CA -0.403 44.815 45.100 0.196 0.000 0.941 239 G HN 0.598 nan 8.290 nan 0.000 0.475 240 E N -0.238 120.059 120.200 0.163 0.000 2.266 240 E HA 0.692 5.042 4.350 0.000 0.000 0.268 240 E C -0.423 176.186 176.600 0.014 0.000 0.879 240 E CA -0.814 55.630 56.400 0.074 0.000 0.762 240 E CB 1.880 31.678 29.700 0.164 0.000 1.199 240 E HN 0.679 nan 8.360 nan 0.000 0.422 241 M N 1.006 120.569 119.600 -0.062 0.000 2.721 241 M HA 0.495 4.975 4.480 0.000 0.000 0.271 241 M C -1.745 174.551 176.300 -0.006 0.000 1.259 241 M CA -1.009 54.286 55.300 -0.009 0.000 0.835 241 M CB 2.344 34.955 32.600 0.019 0.000 1.689 241 M HN 0.211 nan 8.290 nan 0.000 0.470 242 Q N 1.153 120.967 119.800 0.022 0.000 2.342 242 Q HA 0.697 5.037 4.340 0.000 0.000 0.267 242 Q C -1.496 174.543 176.000 0.066 0.000 1.038 242 Q CA -0.513 55.320 55.803 0.051 0.000 0.832 242 Q CB 2.263 31.011 28.738 0.017 0.000 1.323 242 Q HN 0.813 nan 8.270 nan 0.000 0.448 243 S N -0.209 115.569 115.700 0.130 0.000 2.668 243 S HA 0.534 5.004 4.470 0.000 0.000 0.277 243 S C 0.208 174.869 174.600 0.101 0.000 1.170 243 S CA 0.334 58.566 58.200 0.052 0.000 0.994 243 S CB 0.684 63.813 63.200 -0.119 0.000 1.051 243 S HN 0.916 nan 8.310 nan 0.000 0.484 244 G N 2.893 111.721 108.800 0.046 0.000 2.305 244 G HA2 -0.023 3.937 3.960 0.000 0.000 0.287 244 G HA3 -0.023 3.937 3.960 0.000 0.000 0.287 244 G C 1.272 176.201 174.900 0.049 0.000 1.036 244 G CA 0.807 45.935 45.100 0.046 0.000 0.887 244 G HN 2.242 nan 8.290 nan 0.000 0.505 245 G N -1.697 107.126 108.800 0.038 0.000 2.155 245 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 245 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 245 G C 0.026 174.931 174.900 0.008 0.000 0.983 245 G CA 1.085 46.197 45.100 0.019 0.000 0.676 245 G HN 1.097 nan 8.290 nan 0.000 0.528 246 E N 0.653 120.872 120.200 0.032 0.000 2.238 246 E HA 0.457 4.807 4.350 0.000 0.000 0.267 246 E C -2.638 173.899 176.600 -0.106 0.000 0.887 246 E CA -2.167 54.200 56.400 -0.054 0.000 0.769 246 E CB 2.858 32.519 29.700 -0.066 0.000 1.187 246 E HN 0.162 nan 8.360 nan 0.000 0.416 247 P HA 0.184 nan 4.420 nan 0.000 0.282 247 P C -1.377 175.504 177.300 -0.698 0.000 1.249 247 P CA -0.134 62.739 63.100 -0.379 0.000 0.806 247 P CB 0.679 32.155 31.700 -0.374 0.000 0.984 248 Y N 0.637 120.639 120.300 -0.498 0.000 2.504 248 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 248 Y C -0.226 175.329 175.900 -0.575 0.000 1.023 248 Y CA -0.521 57.343 58.100 -0.393 0.000 1.020 248 Y CB 1.868 40.227 38.460 -0.170 0.000 1.282 248 Y HN 0.188 nan 8.280 nan 0.000 0.454 249 F N 0.867 120.899 119.950 0.137 0.000 2.482 249 F HA 0.564 5.091 4.527 -0.000 0.000 0.331 249 F C 0.068 175.913 175.800 0.076 0.000 1.115 249 F CA -0.995 57.056 58.000 0.085 0.000 0.955 249 F CB 2.071 41.092 39.000 0.036 0.000 1.136 249 F HN 0.346 nan 8.300 nan 0.000 0.452 250 T N -0.150 114.536 114.554 0.221 0.000 2.771 250 T HA 0.764 5.114 4.350 0.000 0.000 0.281 250 T C -0.088 174.664 174.700 0.087 0.000 0.982 250 T CA -0.805 61.354 62.100 0.099 0.000 0.978 250 T CB 1.449 70.403 68.868 0.143 0.000 0.930 250 T HN 0.854 nan 8.240 nan 0.000 0.447 251 G N 2.004 110.748 108.800 -0.094 0.000 2.461 251 G HA2 0.642 4.602 3.960 0.000 0.000 0.323 251 G HA3 0.642 4.602 3.960 0.000 0.000 0.323 251 G C -1.390 173.346 174.900 -0.274 0.000 1.229 251 G CA -0.816 44.258 45.100 -0.043 0.000 0.941 251 G HN 0.627 nan 8.290 nan 0.000 0.477 252 F N 1.554 121.546 119.950 0.069 0.000 2.449 252 F HA 0.507 5.034 4.527 0.000 0.000 0.342 252 F C 0.099 175.962 175.800 0.105 0.000 1.127 252 F CA -0.756 57.291 58.000 0.078 0.000 0.975 252 F CB 2.568 41.615 39.000 0.077 0.000 1.146 252 F HN 0.223 nan 8.300 nan 0.000 0.444 253 V N 4.357 124.409 119.914 0.230 0.000 2.555 253 V HA 0.627 4.747 4.120 0.000 0.000 0.302 253 V C -0.527 175.695 176.094 0.214 0.000 1.038 253 V CA -1.026 61.413 62.300 0.233 0.000 0.887 253 V CB 2.009 33.999 31.823 0.278 0.000 0.991 253 V HN 0.717 nan 8.190 nan 0.000 0.434 254 R N 1.407 122.040 120.500 0.221 0.000 2.451 254 R HA 0.493 4.833 4.340 0.000 0.000 0.307 254 R C -1.122 175.279 176.300 0.167 0.000 0.965 254 R CA -0.675 55.525 56.100 0.166 0.000 0.865 254 R CB 1.680 32.071 30.300 0.152 0.000 1.174 254 R HN 0.683 nan 8.270 nan 0.000 0.455 255 D N 3.723 124.187 120.400 0.106 0.000 2.434 255 D HA -0.013 4.627 4.640 0.000 0.000 0.252 255 D C 0.380 176.739 176.300 0.097 0.000 1.185 255 D CA -0.077 53.983 54.000 0.100 0.000 0.886 255 D CB 0.770 41.495 40.800 -0.124 0.000 1.148 255 D HN 0.635 nan 8.370 nan 0.000 0.483 256 L N 3.409 124.727 121.223 0.159 0.000 2.688 256 L HA 0.146 4.487 4.340 0.000 0.000 0.234 256 L C 0.858 177.779 176.870 0.086 0.000 1.192 256 L CA -0.186 54.720 54.840 0.110 0.000 0.984 256 L CB -0.376 41.755 42.059 0.120 0.000 1.232 256 L HN 0.392 nan 8.230 nan 0.000 0.465 257 T N 0.000 114.594 114.554 0.066 0.000 3.816 257 T HA 0.000 4.350 4.350 0.000 0.000 0.228 257 T CA 0.000 62.121 62.100 0.036 0.000 1.349 257 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 257 T HN 0.000 nan 8.240 nan 0.000 0.658