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 2rky_1_C DATA FIRST_RESID 152 DATA SEQUENCE AEKcFDHAAG TSYVVGETWE KPYQGWMMVD cTcLGEGSGR ITcTSRNRcN DATA SEQUENCE DQDTRTSYRI GDTWSKKDNR GNLLQcIcTG NGRGEWKcER HT 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 152 A HA 0.000 nan 4.320 nan 0.000 0.244 152 A C 0.000 177.570 177.584 -0.023 0.000 1.274 152 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 152 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 153 E N 1.463 121.655 120.200 -0.013 0.000 2.481 153 E HA 0.241 4.590 4.350 -0.001 0.000 0.263 153 E C -0.161 176.402 176.600 -0.061 0.000 0.992 153 E CA 0.600 56.992 56.400 -0.015 0.000 0.938 153 E CB 0.443 30.146 29.700 0.006 0.000 0.933 153 E HN 0.465 nan 8.360 nan 0.000 0.453 154 K N 2.817 123.146 120.400 -0.118 0.000 2.340 154 K HA 0.484 4.804 4.320 -0.001 0.000 0.244 154 K C -1.267 175.121 176.600 -0.353 0.000 0.973 154 K CA -0.929 55.169 56.287 -0.315 0.000 0.828 154 K CB 1.863 33.999 32.500 -0.606 0.000 1.226 154 K HN 0.479 nan 8.250 nan 0.000 0.437 155 c N 1.430 119.802 118.600 -0.379 0.000 2.411 155 c HA 0.596 5.166 4.570 -0.001 0.000 0.330 155 c C -0.833 172.942 174.090 -0.524 0.000 1.224 155 c CA -0.871 55.318 56.329 -0.234 0.000 1.770 155 c CB -0.351 42.218 42.510 0.098 0.000 2.297 155 c HN 0.598 nan 8.230 nan 0.000 0.507 156 F N 1.309 121.227 119.950 -0.053 0.000 2.508 156 F HA 0.388 4.915 4.527 -0.000 0.000 0.325 156 F C 0.273 175.969 175.800 -0.172 0.000 1.090 156 F CA -0.435 57.416 58.000 -0.248 0.000 0.945 156 F CB 1.013 39.717 39.000 -0.493 0.000 1.156 156 F HN 0.459 nan 8.300 nan 0.000 0.463 157 D N 1.553 121.943 120.400 -0.018 0.000 2.473 157 D HA 0.176 4.816 4.640 -0.001 0.000 0.226 157 D C 0.510 176.810 176.300 0.000 0.000 1.089 157 D CA -0.187 53.858 54.000 0.075 0.000 0.883 157 D CB 0.282 41.181 40.800 0.164 0.000 1.029 157 D HN 0.573 nan 8.370 nan 0.000 0.517 158 H N 1.765 120.909 119.070 0.123 0.000 2.524 158 H HA 0.087 4.644 4.556 0.002 0.000 0.282 158 H C 1.763 177.120 175.328 0.049 0.000 1.016 158 H CA 1.227 57.313 56.048 0.064 0.000 1.270 158 H CB 0.627 30.412 29.762 0.038 0.000 1.394 158 H HN 0.478 nan 8.280 nan 0.000 0.568 159 A N 0.378 123.298 122.820 0.167 0.000 1.935 159 A HA 0.223 4.543 4.320 -0.001 0.000 0.214 159 A C 2.175 179.809 177.584 0.083 0.000 1.178 159 A CA 0.979 53.085 52.037 0.115 0.000 0.640 159 A CB -0.277 18.791 19.000 0.114 0.000 0.825 159 A HN 0.400 nan 8.150 nan 0.000 0.447 160 A N -1.383 121.485 122.820 0.080 0.000 2.308 160 A HA 0.449 4.769 4.320 -0.001 0.000 0.217 160 A C 1.543 179.132 177.584 0.008 0.000 1.216 160 A CA 0.901 52.969 52.037 0.052 0.000 0.864 160 A CB -0.861 18.184 19.000 0.076 0.000 0.902 160 A HN 1.758 nan 8.150 nan 0.000 0.499 161 G N 0.780 109.582 108.800 0.004 0.000 2.366 161 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.299 161 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.299 161 G C 0.322 175.168 174.900 -0.091 0.000 1.020 161 G CA 0.996 46.079 45.100 -0.028 0.000 1.026 161 G HN 1.537 nan 8.290 nan 0.000 0.512 162 T N -3.070 111.388 114.554 -0.160 0.000 2.907 162 T HA 0.886 5.236 4.350 -0.001 0.000 0.290 162 T C -0.110 174.265 174.700 -0.542 0.000 1.066 162 T CA 0.258 62.141 62.100 -0.362 0.000 1.012 162 T CB 2.506 71.109 68.868 -0.442 0.000 1.184 162 T HN 1.720 nan 8.240 nan 0.000 0.522 163 S N -0.082 115.075 115.700 -0.904 0.000 2.618 163 S HA 0.808 5.278 4.470 -0.001 0.000 0.277 163 S C -2.039 171.723 174.600 -1.397 0.000 1.138 163 S CA -0.930 56.663 58.200 -1.010 0.000 0.844 163 S CB 1.185 63.989 63.200 -0.660 0.000 1.127 163 S HN 0.850 nan 8.310 nan 0.000 0.474 164 Y N -0.361 119.591 120.300 -0.582 0.000 2.544 164 Y HA 0.597 5.146 4.550 -0.002 0.000 0.342 164 Y C 0.042 175.764 175.900 -0.298 0.000 1.062 164 Y CA -1.219 56.617 58.100 -0.440 0.000 1.023 164 Y CB 1.636 39.723 38.460 -0.622 0.000 1.308 164 Y HN 0.773 nan 8.280 nan 0.000 0.457 165 V N -0.882 119.020 119.914 -0.020 0.000 2.997 165 V HA 0.607 4.726 4.120 -0.001 0.000 0.311 165 V C 0.105 176.224 176.094 0.041 0.000 1.066 165 V CA -1.171 61.114 62.300 -0.024 0.000 1.039 165 V CB 1.056 32.865 31.823 -0.023 0.000 1.081 165 V HN 0.559 nan 8.190 nan 0.000 0.467 166 V N 3.174 123.102 119.914 0.024 0.000 2.644 166 V HA 0.410 4.530 4.120 -0.001 0.000 0.305 166 V C 1.713 177.838 176.094 0.050 0.000 1.053 166 V CA 1.645 63.971 62.300 0.043 0.000 1.186 166 V CB -0.380 31.458 31.823 0.025 0.000 0.895 166 V HN 1.767 nan 8.190 nan 0.000 0.490 167 G N 3.269 112.105 108.800 0.060 0.000 2.217 167 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.246 167 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.246 167 G C 0.215 175.157 174.900 0.069 0.000 0.990 167 G CA 0.297 45.425 45.100 0.047 0.000 0.627 167 G HN 0.782 nan 8.290 nan 0.000 0.522 168 E N 1.089 121.364 120.200 0.124 0.000 2.354 168 E HA 0.544 4.894 4.350 -0.001 0.000 0.269 168 E C -0.059 176.670 176.600 0.215 0.000 1.036 168 E CA 0.243 56.749 56.400 0.177 0.000 0.876 168 E CB 0.510 30.348 29.700 0.230 0.000 1.009 168 E HN 0.188 nan 8.360 nan 0.000 0.416 169 T N 4.102 118.748 114.554 0.152 0.000 2.912 169 T HA 0.627 4.977 4.350 -0.001 0.000 0.288 169 T C -1.213 173.572 174.700 0.141 0.000 1.030 169 T CA -0.619 61.485 62.100 0.008 0.000 1.020 169 T CB 0.575 69.383 68.868 -0.099 0.000 1.056 169 T HN 0.620 nan 8.240 nan 0.000 0.480 170 W N 0.978 122.124 121.300 -0.258 0.000 3.066 170 W HA 0.663 5.321 4.660 -0.003 0.000 0.330 170 W C -1.248 175.165 176.519 -0.178 0.000 1.253 170 W CA -1.116 56.088 57.345 -0.236 0.000 1.187 170 W CB 0.667 29.870 29.460 -0.429 0.000 1.434 170 W HN 0.790 nan 8.180 nan 0.000 0.572 171 E N 1.997 122.204 120.200 0.012 0.000 2.222 171 E HA 0.719 5.069 4.350 -0.001 0.000 0.272 171 E C -0.899 175.733 176.600 0.052 0.000 0.982 171 E CA -1.119 55.233 56.400 -0.081 0.000 0.842 171 E CB 2.371 32.058 29.700 -0.022 0.000 1.144 171 E HN 0.553 nan 8.360 nan 0.000 0.397 172 K N 0.450 120.836 120.400 -0.023 0.000 2.575 172 K HA 0.495 4.815 4.320 -0.001 0.000 0.279 172 K C -3.170 173.449 176.600 0.032 0.000 0.969 172 K CA -2.210 54.124 56.287 0.079 0.000 0.868 172 K CB 1.722 34.328 32.500 0.177 0.000 1.457 172 K HN 0.201 nan 8.250 nan 0.000 0.426 173 P HA 0.105 nan 4.420 nan 0.000 0.274 173 P C -1.662 175.685 177.300 0.078 0.000 1.231 173 P CA -0.139 62.981 63.100 0.032 0.000 0.790 173 P CB 0.160 31.876 31.700 0.028 0.000 0.951 174 Y N 1.115 121.321 120.300 -0.158 0.000 2.433 174 Y HA 0.193 4.743 4.550 0.001 0.000 0.337 174 Y C 0.185 175.925 175.900 -0.267 0.000 1.026 174 Y CA -0.413 57.578 58.100 -0.181 0.000 1.037 174 Y CB 1.470 39.811 38.460 -0.198 0.000 1.245 174 Y HN 0.489 nan 8.280 nan 0.000 0.443 175 Q N 4.548 123.947 119.800 -0.669 0.000 2.435 175 Q HA -0.311 4.029 4.340 -0.001 0.000 0.286 175 Q C 1.006 176.777 176.000 -0.381 0.000 1.229 175 Q CA 1.390 56.830 55.803 -0.605 0.000 0.884 175 Q CB -1.555 26.685 28.738 -0.830 0.000 1.245 175 Q HN 1.402 nan 8.270 nan 0.000 0.488 176 G N 0.021 108.690 108.800 -0.218 0.000 4.365 176 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.214 176 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.214 176 G C 0.180 175.083 174.900 0.004 0.000 1.450 176 G CA 0.295 45.359 45.100 -0.060 0.000 0.937 176 G HN 0.673 nan 8.290 nan 0.000 0.625 177 W N 1.240 122.498 121.300 -0.071 0.000 2.993 177 W HA 0.644 5.304 4.660 -0.001 0.000 0.290 177 W C 1.045 177.510 176.519 -0.089 0.000 1.203 177 W CA 0.084 57.377 57.345 -0.087 0.000 1.582 177 W CB -0.215 29.182 29.460 -0.106 0.000 1.033 177 W HN 0.275 nan 8.180 nan 0.000 0.594 178 M N 1.831 121.027 119.600 -0.673 0.000 2.202 178 M HA 0.304 4.784 4.480 -0.001 0.000 0.316 178 M C 0.070 176.259 176.300 -0.185 0.000 1.138 178 M CA 0.360 55.330 55.300 -0.550 0.000 1.151 178 M CB 0.758 32.941 32.600 -0.695 0.000 1.422 178 M HN -0.337 nan 8.290 nan 0.000 0.471 179 M N 1.908 121.429 119.600 -0.130 0.000 2.464 179 M HA 0.595 5.075 4.480 -0.001 0.000 0.308 179 M C -0.894 175.341 176.300 -0.107 0.000 1.127 179 M CA -0.882 54.367 55.300 -0.084 0.000 0.913 179 M CB 1.767 34.326 32.600 -0.068 0.000 1.689 179 M HN 0.604 nan 8.290 nan 0.000 0.445 180 V N -1.057 118.778 119.914 -0.131 0.000 3.001 180 V HA 0.695 4.814 4.120 -0.001 0.000 0.314 180 V C -0.834 175.119 176.094 -0.233 0.000 1.099 180 V CA -0.847 61.333 62.300 -0.200 0.000 0.989 180 V CB 2.589 34.234 31.823 -0.298 0.000 1.040 180 V HN 0.738 nan 8.190 nan 0.000 0.434 181 D N 1.661 121.907 120.400 -0.257 0.000 2.280 181 D HA 0.509 5.148 4.640 -0.001 0.000 0.236 181 D C -0.841 175.178 176.300 -0.469 0.000 1.082 181 D CA 0.107 53.910 54.000 -0.329 0.000 0.834 181 D CB 1.655 42.323 40.800 -0.221 0.000 1.100 181 D HN 0.778 nan 8.370 nan 0.000 0.486 182 c N 1.787 119.907 118.600 -0.800 0.000 2.411 182 c HA 0.592 5.162 4.570 -0.001 0.000 0.330 182 c C 0.505 173.919 174.090 -1.126 0.000 1.224 182 c CA -0.486 55.218 56.329 -1.040 0.000 1.770 182 c CB 1.435 43.048 42.510 -1.495 0.000 2.297 182 c HN 0.493 nan 8.230 nan 0.000 0.507 183 T N 1.224 115.375 114.554 -0.671 0.000 2.829 183 T HA 0.280 4.630 4.350 -0.001 0.000 0.280 183 T C -0.369 174.253 174.700 -0.130 0.000 0.999 183 T CA -0.278 61.613 62.100 -0.348 0.000 0.983 183 T CB 1.117 69.874 68.868 -0.184 0.000 0.968 183 T HN 0.844 nan 8.240 nan 0.000 0.446 184 c N 5.251 123.941 118.600 0.149 0.000 2.555 184 c HA 0.404 4.974 4.570 -0.001 0.000 0.385 184 c C 1.635 175.779 174.090 0.091 0.000 1.296 184 c CA -0.432 56.031 56.329 0.224 0.000 1.757 184 c CB -2.076 40.613 42.510 0.300 0.000 2.445 184 c HN 0.964 nan 8.230 nan 0.000 0.571 185 L N 5.384 126.646 121.223 0.064 0.000 2.316 185 L HA 0.302 4.641 4.340 -0.001 0.000 0.207 185 L C 2.132 179.026 176.870 0.040 0.000 1.070 185 L CA 1.042 55.903 54.840 0.035 0.000 0.820 185 L CB -0.824 41.246 42.059 0.019 0.000 0.992 185 L HN 1.061 nan 8.230 nan 0.000 0.466 186 G N 0.315 109.147 108.800 0.052 0.000 3.594 186 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.285 186 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.285 186 G C 0.376 175.304 174.900 0.047 0.000 1.551 186 G CA 0.151 45.279 45.100 0.046 0.000 1.061 186 G HN 0.386 nan 8.290 nan 0.000 0.624 187 E N 0.263 120.485 120.200 0.036 0.000 2.586 187 E HA -0.163 4.186 4.350 -0.001 0.000 0.259 187 E C 1.501 178.124 176.600 0.038 0.000 1.107 187 E CA 1.438 57.858 56.400 0.032 0.000 0.754 187 E CB -1.743 27.974 29.700 0.029 0.000 1.335 187 E HN 2.620 nan 8.360 nan 0.000 0.411 188 G N -0.416 108.410 108.800 0.044 0.000 2.205 188 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.261 188 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.261 188 G C 0.635 175.573 174.900 0.064 0.000 0.980 188 G CA 0.827 45.956 45.100 0.049 0.000 0.632 188 G HN 0.948 nan 8.290 nan 0.000 0.533 189 S N -0.882 114.861 115.700 0.073 0.000 2.855 189 S HA 0.506 4.975 4.470 -0.001 0.000 0.249 189 S C 1.591 176.265 174.600 0.124 0.000 1.033 189 S CA 0.976 59.230 58.200 0.091 0.000 1.038 189 S CB 0.628 63.872 63.200 0.073 0.000 0.960 189 S HN 2.214 nan 8.310 nan 0.000 0.548 190 G N 2.368 111.243 108.800 0.126 0.000 2.341 190 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.292 190 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.292 190 G C 0.023 175.004 174.900 0.136 0.000 1.021 190 G CA 0.374 45.557 45.100 0.139 0.000 0.905 190 G HN 0.769 nan 8.290 nan 0.000 0.508 191 R N 0.098 120.660 120.500 0.103 0.000 2.489 191 R HA 0.483 4.823 4.340 -0.001 0.000 0.287 191 R C 1.128 177.484 176.300 0.093 0.000 1.053 191 R CA 0.027 56.181 56.100 0.090 0.000 1.036 191 R CB 0.131 30.466 30.300 0.059 0.000 0.966 191 R HN 0.653 nan 8.270 nan 0.000 0.432 192 I N -0.326 120.298 120.570 0.089 0.000 2.693 192 I HA 0.509 4.679 4.170 -0.001 0.000 0.303 192 I C -0.684 175.413 176.117 -0.033 0.000 1.025 192 I CA -0.772 60.560 61.300 0.053 0.000 1.086 192 I CB 2.409 40.478 38.000 0.114 0.000 1.268 192 I HN 0.434 nan 8.210 nan 0.000 0.440 193 T N 4.134 118.623 114.554 -0.107 0.000 2.824 193 T HA 0.629 4.979 4.350 -0.001 0.000 0.282 193 T C -1.073 173.487 174.700 -0.233 0.000 0.993 193 T CA -0.247 61.770 62.100 -0.138 0.000 0.967 193 T CB 0.482 69.286 68.868 -0.107 0.000 0.960 193 T HN 0.774 nan 8.240 nan 0.000 0.441 194 c N 3.190 121.647 118.600 -0.239 0.000 2.563 194 c HA 0.909 5.479 4.570 -0.001 0.000 0.314 194 c C 0.210 174.134 174.090 -0.276 0.000 1.199 194 c CA -0.704 55.438 56.329 -0.311 0.000 1.564 194 c CB 1.261 43.569 42.510 -0.337 0.000 2.173 194 c HN 0.982 nan 8.230 nan 0.000 0.485 195 T N -0.139 114.258 114.554 -0.261 0.000 2.916 195 T HA 0.463 4.812 4.350 -0.001 0.000 0.305 195 T C 0.552 175.146 174.700 -0.178 0.000 1.119 195 T CA -0.102 61.877 62.100 -0.202 0.000 1.008 195 T CB 1.360 70.141 68.868 -0.146 0.000 1.129 195 T HN 0.860 nan 8.240 nan 0.000 0.480 196 S N 3.270 118.887 115.700 -0.137 0.000 2.597 196 S HA 0.084 4.553 4.470 -0.001 0.000 0.224 196 S C 1.739 176.329 174.600 -0.016 0.000 0.955 196 S CA -0.182 57.973 58.200 -0.075 0.000 0.933 196 S CB -0.366 62.805 63.200 -0.049 0.000 0.788 196 S HN 0.811 nan 8.310 nan 0.000 0.488 197 R N 1.377 121.856 120.500 -0.034 0.000 2.152 197 R HA 0.076 4.415 4.340 -0.001 0.000 0.232 197 R C 0.247 176.561 176.300 0.023 0.000 1.117 197 R CA 1.258 57.356 56.100 -0.003 0.000 0.981 197 R CB -0.551 29.735 30.300 -0.024 0.000 0.870 197 R HN 0.278 nan 8.270 nan 0.000 0.451 198 N N 0.580 119.287 118.700 0.011 0.000 2.401 198 N HA 0.163 4.903 4.740 -0.001 0.000 0.264 198 N C -0.858 174.684 175.510 0.053 0.000 1.238 198 N CA -0.097 52.974 53.050 0.035 0.000 0.889 198 N CB 0.723 39.217 38.487 0.011 0.000 1.196 198 N HN 0.135 nan 8.380 nan 0.000 0.511 199 R N -0.277 120.267 120.500 0.072 0.000 2.795 199 R HA 0.488 4.828 4.340 -0.001 0.000 0.275 199 R C -0.851 175.553 176.300 0.174 0.000 0.981 199 R CA -0.491 55.659 56.100 0.082 0.000 0.917 199 R CB 1.351 31.662 30.300 0.017 0.000 1.202 199 R HN -0.039 nan 8.270 nan 0.000 0.469 200 c N 2.126 120.822 118.600 0.160 0.000 2.250 200 c HA 0.351 4.921 4.570 -0.001 0.000 0.319 200 c C -0.057 173.994 174.090 -0.065 0.000 1.124 200 c CA -1.004 55.432 56.329 0.177 0.000 1.527 200 c CB -0.694 41.921 42.510 0.176 0.000 2.001 200 c HN 0.474 nan 8.230 nan 0.000 0.435 201 N N 2.527 121.277 118.700 0.083 0.000 2.602 201 N HA 0.078 4.818 4.740 -0.001 0.000 0.238 201 N C -0.669 174.968 175.510 0.211 0.000 1.084 201 N CA 0.120 53.256 53.050 0.143 0.000 0.952 201 N CB 0.781 39.321 38.487 0.088 0.000 1.244 201 N HN 0.645 nan 8.380 nan 0.000 0.512 202 D N 1.453 121.810 120.400 -0.072 0.000 2.380 202 D HA 0.022 4.662 4.640 -0.001 0.000 0.230 202 D C 1.123 177.445 176.300 0.037 0.000 1.154 202 D CA -0.204 53.722 54.000 -0.123 0.000 0.859 202 D CB 1.092 41.667 40.800 -0.374 0.000 1.045 202 D HN 0.258 nan 8.370 nan 0.000 0.495 203 Q N 2.899 122.863 119.800 0.273 0.000 2.152 203 Q HA -0.193 4.147 4.340 -0.001 0.000 0.206 203 Q C 0.891 176.864 176.000 -0.046 0.000 0.985 203 Q CA 1.735 57.632 55.803 0.157 0.000 0.863 203 Q CB 0.071 28.976 28.738 0.278 0.000 0.904 203 Q HN 0.483 nan 8.270 nan 0.000 0.422 204 D N -0.993 119.443 120.400 0.060 0.000 2.133 204 D HA -0.139 4.501 4.640 -0.001 0.000 0.195 204 D C 1.473 177.732 176.300 -0.069 0.000 0.997 204 D CA 2.079 56.103 54.000 0.040 0.000 0.840 204 D CB -0.243 40.643 40.800 0.144 0.000 0.947 204 D HN 0.583 nan 8.370 nan 0.000 0.452 205 T N -3.098 111.368 114.554 -0.145 0.000 3.054 205 T HA 0.190 4.540 4.350 -0.001 0.000 0.255 205 T C 0.695 175.102 174.700 -0.488 0.000 1.035 205 T CA -0.393 61.580 62.100 -0.211 0.000 0.941 205 T CB 0.187 69.001 68.868 -0.090 0.000 1.026 205 T HN 0.035 nan 8.240 nan 0.000 0.533 206 R N 1.242 121.229 120.500 -0.855 0.000 3.301 206 R HA -0.120 4.220 4.340 -0.001 0.000 0.249 206 R C -0.915 174.616 176.300 -1.282 0.000 0.964 206 R CA 0.773 55.778 56.100 -1.824 0.000 0.653 206 R CB -2.535 26.916 30.300 -1.416 0.000 1.043 206 R HN 0.478 nan 8.270 nan 0.000 0.454 207 T N -0.957 113.087 114.554 -0.850 0.000 2.886 207 T HA 0.289 4.638 4.350 -0.001 0.000 0.292 207 T C -0.472 173.863 174.700 -0.608 0.000 1.012 207 T CA -0.590 61.140 62.100 -0.617 0.000 0.982 207 T CB 2.214 70.580 68.868 -0.835 0.000 1.018 207 T HN 0.105 nan 8.240 nan 0.000 0.451 208 S N 2.013 117.469 115.700 -0.408 0.000 2.499 208 S HA 0.609 5.079 4.470 -0.001 0.000 0.279 208 S C -1.252 172.909 174.600 -0.732 0.000 1.219 208 S CA -0.526 57.441 58.200 -0.390 0.000 1.062 208 S CB -0.005 63.113 63.200 -0.136 0.000 0.978 208 S HN 0.483 nan 8.310 nan 0.000 0.489 209 Y N 2.686 122.799 120.300 -0.312 0.000 2.446 209 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 209 Y C 0.789 176.626 175.900 -0.104 0.000 1.055 209 Y CA -1.071 56.865 58.100 -0.273 0.000 1.101 209 Y CB 1.105 39.262 38.460 -0.505 0.000 1.221 209 Y HN 0.517 nan 8.280 nan 0.000 0.460 210 R N 1.504 122.076 120.500 0.120 0.000 2.528 210 R HA 0.461 4.801 4.340 -0.001 0.000 0.271 210 R C -0.596 175.790 176.300 0.144 0.000 1.056 210 R CA -0.839 55.321 56.100 0.100 0.000 1.117 210 R CB 0.765 31.108 30.300 0.073 0.000 1.085 210 R HN 0.601 nan 8.270 nan 0.000 0.530 211 I N 1.806 122.448 120.570 0.119 0.000 2.821 211 I HA -0.148 4.021 4.170 -0.001 0.000 0.294 211 I C 1.377 177.565 176.117 0.118 0.000 1.210 211 I CA 1.497 62.874 61.300 0.128 0.000 1.430 211 I CB 0.243 38.301 38.000 0.095 0.000 1.356 211 I HN 1.045 nan 8.210 nan 0.000 0.563 212 G N 4.094 112.973 108.800 0.131 0.000 2.234 212 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.235 212 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.235 212 G C 0.113 175.089 174.900 0.127 0.000 0.997 212 G CA -0.347 44.818 45.100 0.108 0.000 0.623 212 G HN 0.580 nan 8.290 nan 0.000 0.514 213 D N 1.813 122.320 120.400 0.177 0.000 2.399 213 D HA 0.507 5.147 4.640 -0.001 0.000 0.241 213 D C 1.020 177.463 176.300 0.238 0.000 1.133 213 D CA 1.361 55.490 54.000 0.214 0.000 0.890 213 D CB 1.199 42.174 40.800 0.292 0.000 1.201 213 D HN 0.571 nan 8.370 nan 0.000 0.432 214 T N -1.194 113.477 114.554 0.195 0.000 2.908 214 T HA 0.787 5.137 4.350 -0.001 0.000 0.290 214 T C -0.765 174.055 174.700 0.199 0.000 1.034 214 T CA -1.040 61.124 62.100 0.107 0.000 1.010 214 T CB 1.404 70.272 68.868 0.000 0.000 1.068 214 T HN 0.626 nan 8.240 nan 0.000 0.481 215 W N 0.426 121.541 121.300 -0.308 0.000 3.005 215 W HA 0.719 5.379 4.660 0.001 0.000 0.343 215 W C -1.246 175.171 176.519 -0.171 0.000 1.243 215 W CA -0.863 56.324 57.345 -0.263 0.000 1.186 215 W CB 0.620 29.790 29.460 -0.484 0.000 1.453 215 W HN 0.928 nan 8.180 nan 0.000 0.575 216 S N 0.877 116.590 115.700 0.021 0.000 2.600 216 S HA 0.905 5.375 4.470 -0.001 0.000 0.300 216 S C -0.856 173.778 174.600 0.055 0.000 1.087 216 S CA -0.906 57.249 58.200 -0.075 0.000 0.965 216 S CB 2.368 65.546 63.200 -0.036 0.000 1.089 216 S HN 0.874 nan 8.310 nan 0.000 0.496 217 K N -0.325 120.084 120.400 0.016 0.000 2.614 217 K HA 0.555 4.875 4.320 -0.001 0.000 0.293 217 K C -1.630 174.996 176.600 0.043 0.000 1.045 217 K CA -1.207 55.124 56.287 0.074 0.000 0.880 217 K CB 0.743 33.331 32.500 0.147 0.000 1.552 217 K HN 0.376 nan 8.250 nan 0.000 0.404 218 K N 1.157 121.587 120.400 0.051 0.000 2.095 218 K HA 0.198 4.518 4.320 -0.001 0.000 0.252 218 K C -0.382 176.244 176.600 0.045 0.000 0.977 218 K CA -0.359 55.951 56.287 0.040 0.000 0.900 218 K CB 1.282 33.802 32.500 0.033 0.000 1.060 218 K HN 0.827 nan 8.250 nan 0.000 0.449 219 D N -0.297 120.124 120.400 0.035 0.000 2.301 219 D HA 0.002 4.642 4.640 -0.001 0.000 0.287 219 D C 0.350 176.669 176.300 0.032 0.000 1.179 219 D CA 0.010 54.031 54.000 0.035 0.000 1.060 219 D CB 0.075 40.889 40.800 0.022 0.000 1.135 219 D HN 0.310 nan 8.370 nan 0.000 0.531 220 N N -1.234 117.482 118.700 0.026 0.000 2.214 220 N HA 0.098 4.837 4.740 -0.001 0.000 0.214 220 N C 0.222 175.742 175.510 0.017 0.000 1.132 220 N CA 0.046 53.110 53.050 0.023 0.000 0.856 220 N CB 1.046 39.547 38.487 0.023 0.000 1.020 220 N HN 0.312 nan 8.380 nan 0.000 0.509 221 R N -0.525 119.984 120.500 0.016 0.000 2.582 221 R HA 0.154 4.493 4.340 -0.001 0.000 0.453 221 R C 0.399 176.707 176.300 0.013 0.000 0.969 221 R CA 0.208 56.315 56.100 0.013 0.000 1.113 221 R CB 0.240 30.545 30.300 0.009 0.000 1.507 221 R HN 0.144 nan 8.270 nan 0.000 0.587 222 G N 0.614 109.423 108.800 0.016 0.000 2.176 222 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.253 222 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.253 222 G C -0.448 174.463 174.900 0.019 0.000 0.979 222 G CA 0.162 45.272 45.100 0.016 0.000 0.641 222 G HN 0.462 nan 8.290 nan 0.000 0.530 223 N N -0.153 118.560 118.700 0.021 0.000 2.518 223 N HA 0.573 5.312 4.740 -0.001 0.000 0.283 223 N C -0.187 175.344 175.510 0.035 0.000 1.119 223 N CA -0.701 52.367 53.050 0.029 0.000 0.983 223 N CB 1.579 40.081 38.487 0.024 0.000 1.139 223 N HN 0.180 nan 8.380 nan 0.000 0.465 224 L N 2.449 123.702 121.223 0.049 0.000 2.331 224 L HA 0.349 4.689 4.340 -0.001 0.000 0.278 224 L C -1.069 175.844 176.870 0.072 0.000 1.106 224 L CA 0.003 54.870 54.840 0.046 0.000 0.824 224 L CB 0.347 42.420 42.059 0.024 0.000 1.142 224 L HN 0.436 nan 8.230 nan 0.000 0.443 225 L N 4.521 125.762 121.223 0.030 0.000 2.307 225 L HA 0.480 4.820 4.340 -0.001 0.000 0.284 225 L C -0.479 176.357 176.870 -0.056 0.000 1.023 225 L CA -0.760 54.083 54.840 0.005 0.000 0.810 225 L CB 1.576 43.620 42.059 -0.024 0.000 1.231 225 L HN 0.548 nan 8.230 nan 0.000 0.423 226 Q N 2.349 122.130 119.800 -0.031 0.000 2.340 226 Q HA 0.413 4.753 4.340 -0.001 0.000 0.259 226 Q C -1.270 174.560 176.000 -0.283 0.000 0.964 226 Q CA -0.176 55.544 55.803 -0.139 0.000 0.900 226 Q CB 1.310 30.033 28.738 -0.024 0.000 1.228 226 Q HN 0.672 nan 8.270 nan 0.000 0.449 227 c N 3.826 122.063 118.600 -0.606 0.000 2.454 227 c HA 0.772 5.341 4.570 -0.001 0.000 0.336 227 c C -0.248 173.358 174.090 -0.806 0.000 1.189 227 c CA -0.992 54.814 56.329 -0.871 0.000 1.877 227 c CB 0.644 42.108 42.510 -1.743 0.000 2.348 227 c HN 0.943 nan 8.230 nan 0.000 0.508 228 I N 1.057 121.334 120.570 -0.488 0.000 2.619 228 I HA 0.440 4.610 4.170 -0.001 0.000 0.292 228 I C -0.554 175.608 176.117 0.076 0.000 1.100 228 I CA -0.147 61.045 61.300 -0.180 0.000 1.043 228 I CB 1.087 39.053 38.000 -0.057 0.000 1.239 228 I HN 0.843 nan 8.210 nan 0.000 0.420 229 c N 6.028 124.811 118.600 0.305 0.000 2.576 229 c HA 0.410 4.980 4.570 -0.001 0.000 0.401 229 c C 1.620 175.866 174.090 0.260 0.000 1.314 229 c CA 0.531 57.111 56.329 0.417 0.000 1.855 229 c CB -0.276 42.484 42.510 0.418 0.000 2.537 229 c HN 0.944 nan 8.230 nan 0.000 0.578 230 T N 2.327 117.035 114.554 0.257 0.000 3.018 230 T HA 0.392 4.742 4.350 -0.001 0.000 0.246 230 T C 1.472 176.256 174.700 0.140 0.000 1.026 230 T CA 1.202 63.397 62.100 0.158 0.000 1.081 230 T CB -0.151 68.786 68.868 0.115 0.000 0.970 230 T HN 1.847 nan 8.240 nan 0.000 0.475 231 G N 2.729 111.634 108.800 0.175 0.000 4.886 231 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.305 231 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.305 231 G C 0.481 175.432 174.900 0.086 0.000 1.483 231 G CA 0.425 45.606 45.100 0.134 0.000 1.029 231 G HN 0.819 nan 8.290 nan 0.000 0.746 232 N N 0.785 119.521 118.700 0.060 0.000 2.708 232 N HA -0.098 4.642 4.740 -0.001 0.000 0.251 232 N C 1.808 177.331 175.510 0.022 0.000 1.123 232 N CA 2.813 55.884 53.050 0.035 0.000 0.739 232 N CB -1.539 36.966 38.487 0.030 0.000 1.113 232 N HN 2.543 nan 8.380 nan 0.000 0.561 233 G N -0.868 107.946 108.800 0.023 0.000 2.166 233 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.260 233 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.260 233 G C 0.718 175.622 174.900 0.007 0.000 0.986 233 G CA 0.810 45.914 45.100 0.008 0.000 0.683 233 G HN 0.595 nan 8.290 nan 0.000 0.527 234 R N -0.586 119.926 120.500 0.020 0.000 2.572 234 R HA 0.406 4.745 4.340 -0.001 0.000 0.370 234 R C 1.586 177.903 176.300 0.029 0.000 1.005 234 R CA 0.222 56.328 56.100 0.010 0.000 1.146 234 R CB 0.597 30.893 30.300 -0.007 0.000 1.390 234 R HN 1.176 nan 8.270 nan 0.000 0.553 235 G N 2.393 111.237 108.800 0.074 0.000 2.356 235 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.296 235 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.296 235 G C -0.207 174.819 174.900 0.210 0.000 1.022 235 G CA 0.676 45.870 45.100 0.157 0.000 0.961 235 G HN 0.447 nan 8.290 nan 0.000 0.510 236 E N -0.797 119.505 120.200 0.170 0.000 2.231 236 E HA 0.676 5.025 4.350 -0.001 0.000 0.277 236 E C 0.335 177.132 176.600 0.328 0.000 0.999 236 E CA -1.195 55.254 56.400 0.083 0.000 0.827 236 E CB 0.803 30.514 29.700 0.018 0.000 1.101 236 E HN 0.552 nan 8.360 nan 0.000 0.393 237 W N 2.463 123.837 121.300 0.124 0.000 3.047 237 W HA 0.537 5.196 4.660 -0.002 0.000 0.341 237 W C -1.657 174.874 176.519 0.020 0.000 1.225 237 W CA -1.067 56.347 57.345 0.116 0.000 1.150 237 W CB 0.455 30.084 29.460 0.282 0.000 1.470 237 W HN 0.400 nan 8.180 nan 0.000 0.578 238 K N 1.111 121.621 120.400 0.182 0.000 2.427 238 K HA 0.836 5.155 4.320 -0.001 0.000 0.252 238 K C -1.502 175.091 176.600 -0.011 0.000 0.931 238 K CA -0.499 55.804 56.287 0.028 0.000 0.793 238 K CB 1.689 34.187 32.500 -0.005 0.000 1.211 238 K HN 0.647 nan 8.250 nan 0.000 0.426 239 c N 1.634 120.214 118.600 -0.032 0.000 2.507 239 c HA 0.489 5.059 4.570 -0.001 0.000 0.319 239 c C -0.664 173.377 174.090 -0.081 0.000 1.208 239 c CA -0.601 55.676 56.329 -0.086 0.000 1.619 239 c CB 1.062 43.538 42.510 -0.056 0.000 2.230 239 c HN 0.923 nan 8.230 nan 0.000 0.492 240 E N 1.245 121.390 120.200 -0.092 0.000 2.171 240 E HA 0.409 4.759 4.350 -0.001 0.000 0.271 240 E C -0.365 176.128 176.600 -0.178 0.000 0.916 240 E CA -0.268 56.053 56.400 -0.132 0.000 0.774 240 E CB 0.785 30.413 29.700 -0.120 0.000 1.128 240 E HN 0.515 nan 8.360 nan 0.000 0.403 241 R N 3.312 123.670 120.500 -0.236 0.000 2.254 241 R HA 0.240 4.579 4.340 -0.001 0.000 0.318 241 R C -0.771 175.339 176.300 -0.318 0.000 1.031 241 R CA -0.397 55.596 56.100 -0.177 0.000 0.905 241 R CB 0.443 30.679 30.300 -0.107 0.000 1.050 241 R HN 0.604 nan 8.270 nan 0.000 0.456 242 H N 2.860 121.911 119.070 -0.030 0.000 2.587 242 H HA 0.276 4.832 4.556 -0.001 0.000 0.325 242 H C -0.432 174.885 175.328 -0.018 0.000 1.012 242 H CA -0.380 55.653 56.048 -0.025 0.000 1.213 242 H CB 1.979 31.723 29.762 -0.029 0.000 1.431 242 H HN 0.580 nan 8.280 nan 0.000 0.492 243 T N 0.000 114.592 114.554 0.064 0.000 3.816 243 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 243 T CA 0.000 62.121 62.100 0.034 0.000 1.349 243 T CB 0.000 68.871 68.868 0.004 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658