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 2vv6_1_C DATA FIRST_RESID 154 DATA SEQUENCE DAMIVIDGHG IIQLFSTAAE RLFGWSELEA IGQNVNILMP EPDRSRHDSY DATA SEQUENCE ISRYRTTSDP HIIGIGRIVT GKRRDGTTFP MHLSIGEMQS GGEPYFTGFV DATA SEQUENCE RDLTE 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 0.000 176.247 176.300 -0.088 0.000 2.045 154 D CA 0.000 53.922 54.000 -0.130 0.000 0.868 154 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 155 A N 1.369 124.181 122.820 -0.013 0.000 2.454 155 A HA 0.530 4.850 4.320 -0.000 0.000 0.260 155 A C -0.065 177.574 177.584 0.093 0.000 1.106 155 A CA 0.252 52.300 52.037 0.019 0.000 0.780 155 A CB -0.148 18.896 19.000 0.074 0.000 1.044 155 A HN 0.454 nan 8.150 nan 0.000 0.498 156 M N 3.288 122.923 119.600 0.058 0.000 2.393 156 M HA 0.714 5.194 4.480 -0.000 0.000 0.316 156 M C -1.797 174.551 176.300 0.080 0.000 1.087 156 M CA -0.536 54.873 55.300 0.182 0.000 0.937 156 M CB 1.298 34.030 32.600 0.219 0.000 1.668 156 M HN 0.593 nan 8.290 nan 0.000 0.438 157 I N 4.360 125.010 120.570 0.135 0.000 2.569 157 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 157 I C -1.162 175.044 176.117 0.149 0.000 1.088 157 I CA -0.915 60.465 61.300 0.132 0.000 1.047 157 I CB 2.355 40.431 38.000 0.127 0.000 1.237 157 I HN 0.344 nan 8.210 nan 0.000 0.421 158 V N 6.353 126.363 119.914 0.160 0.000 2.459 158 V HA 0.561 4.680 4.120 -0.000 0.000 0.295 158 V C -0.069 176.136 176.094 0.186 0.000 1.029 158 V CA -0.592 61.804 62.300 0.160 0.000 0.874 158 V CB 1.787 33.686 31.823 0.126 0.000 0.985 158 V HN 0.596 nan 8.190 nan 0.000 0.438 159 I N 0.891 121.597 120.570 0.227 0.000 2.846 159 I HA 0.803 4.973 4.170 -0.000 0.000 0.307 159 I C -0.263 176.023 176.117 0.282 0.000 1.053 159 I CA -0.825 60.615 61.300 0.232 0.000 1.050 159 I CB 2.151 40.278 38.000 0.211 0.000 1.239 159 I HN 0.640 nan 8.210 nan 0.000 0.439 160 D N 2.739 123.262 120.400 0.205 0.000 2.478 160 D HA 0.212 4.852 4.640 -0.000 0.000 0.274 160 D C 1.154 177.466 176.300 0.021 0.000 1.234 160 D CA -0.331 53.670 54.000 0.002 0.000 1.069 160 D CB 0.551 41.369 40.800 0.031 0.000 1.113 160 D HN 0.773 nan 8.370 nan 0.000 0.571 161 G N -2.193 106.522 108.800 -0.142 0.000 2.848 161 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.208 161 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.208 161 G C 0.644 175.372 174.900 -0.287 0.000 1.152 161 G CA 0.184 45.230 45.100 -0.090 0.000 0.789 161 G HN 0.552 nan 8.290 nan 0.000 0.531 162 H N -0.798 118.306 119.070 0.058 0.000 2.785 162 H HA 0.232 4.788 4.556 -0.000 0.000 0.268 162 H C 1.799 177.156 175.328 0.049 0.000 1.153 162 H CA 0.308 56.380 56.048 0.040 0.000 1.111 162 H CB 0.914 30.683 29.762 0.012 0.000 1.633 162 H HN 0.369 nan 8.280 nan 0.000 0.576 163 G N 1.430 110.316 108.800 0.144 0.000 2.157 163 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 163 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 163 G C 0.131 175.084 174.900 0.087 0.000 0.979 163 G CA -0.158 45.019 45.100 0.128 0.000 0.650 163 G HN 0.183 nan 8.290 nan 0.000 0.529 164 I N 1.807 122.434 120.570 0.094 0.000 2.416 164 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 164 I C 1.330 177.482 176.117 0.058 0.000 1.051 164 I CA -1.294 60.035 61.300 0.048 0.000 1.375 164 I CB 0.729 38.759 38.000 0.050 0.000 1.407 164 I HN 0.058 nan 8.210 nan 0.000 0.516 165 I N 6.785 127.357 120.570 0.003 0.000 2.598 165 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 165 I C 1.384 177.531 176.117 0.051 0.000 1.140 165 I CA 0.175 61.491 61.300 0.026 0.000 1.420 165 I CB 0.525 38.488 38.000 -0.062 0.000 1.387 165 I HN 0.571 nan 8.210 nan 0.000 0.553 166 Q N 5.902 125.765 119.800 0.105 0.000 2.394 166 Q HA 0.333 4.673 4.340 -0.000 0.000 0.218 166 Q C 0.085 176.141 176.000 0.093 0.000 0.907 166 Q CA 0.498 56.360 55.803 0.098 0.000 0.919 166 Q CB 1.157 29.970 28.738 0.125 0.000 1.051 166 Q HN 0.625 nan 8.270 nan 0.000 0.538 167 L N -0.189 121.113 121.223 0.133 0.000 2.445 167 L HA 0.584 4.924 4.340 -0.000 0.000 0.262 167 L C -1.870 175.157 176.870 0.262 0.000 0.974 167 L CA -0.899 54.033 54.840 0.154 0.000 0.822 167 L CB 2.219 44.342 42.059 0.108 0.000 1.339 167 L HN -0.067 nan 8.230 nan 0.000 0.409 168 F N 3.788 123.771 119.950 0.055 0.000 2.831 168 F HA 0.411 4.938 4.527 -0.000 0.000 0.346 168 F C 0.034 175.887 175.800 0.089 0.000 1.224 168 F CA -0.423 57.619 58.000 0.071 0.000 1.048 168 F CB 1.615 40.647 39.000 0.053 0.000 1.339 168 F HN 0.534 nan 8.300 nan 0.000 0.514 169 S N 2.468 118.118 115.700 -0.083 0.000 2.608 169 S HA 0.099 4.568 4.470 -0.000 0.000 0.261 169 S C 1.261 175.834 174.600 -0.046 0.000 1.314 169 S CA 0.268 58.449 58.200 -0.031 0.000 0.992 169 S CB 1.403 64.583 63.200 -0.032 0.000 0.935 169 S HN 0.721 nan 8.310 nan 0.000 0.564 170 T N 0.627 115.183 114.554 0.003 0.000 2.788 170 T HA -0.055 4.294 4.350 -0.000 0.000 0.268 170 T C 1.936 176.631 174.700 -0.009 0.000 1.044 170 T CA 1.628 63.741 62.100 0.022 0.000 1.139 170 T CB -1.079 67.805 68.868 0.025 0.000 0.867 170 T HN 0.816 nan 8.240 nan 0.000 0.454 171 A N 0.698 123.494 122.820 -0.040 0.000 1.969 171 A HA 0.265 4.585 4.320 -0.000 0.000 0.218 171 A C 2.626 180.171 177.584 -0.065 0.000 1.169 171 A CA 1.790 53.797 52.037 -0.050 0.000 0.635 171 A CB -1.007 17.960 19.000 -0.054 0.000 0.810 171 A HN 0.599 nan 8.150 nan 0.000 0.445 172 A N -0.026 122.701 122.820 -0.154 0.000 1.930 172 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 172 A C 1.887 179.428 177.584 -0.073 0.000 1.175 172 A CA 1.535 53.412 52.037 -0.266 0.000 0.627 172 A CB -0.462 17.943 19.000 -0.991 0.000 0.815 172 A HN 0.637 nan 8.150 nan 0.000 0.443 173 E N -0.604 119.609 120.200 0.023 0.000 2.051 173 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 173 E C 2.290 179.012 176.600 0.203 0.000 0.991 173 E CA 1.383 57.987 56.400 0.342 0.000 0.799 173 E CB -0.241 29.626 29.700 0.278 0.000 0.748 173 E HN 0.681 nan 8.360 nan 0.000 0.449 174 R N 0.826 121.371 120.500 0.074 0.000 2.091 174 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 174 R C 2.318 178.584 176.300 -0.056 0.000 1.136 174 R CA 1.232 57.334 56.100 0.003 0.000 0.959 174 R CB -0.232 30.049 30.300 -0.031 0.000 0.856 174 R HN 0.142 nan 8.270 nan 0.000 0.437 175 L N -0.215 120.953 121.223 -0.093 0.000 2.068 175 L HA 0.069 4.408 4.340 -0.000 0.000 0.204 175 L C 1.600 178.258 176.870 -0.353 0.000 1.076 175 L CA 1.713 56.356 54.840 -0.328 0.000 0.753 175 L CB -0.326 41.475 42.059 -0.430 0.000 0.910 175 L HN 0.183 nan 8.230 nan 0.000 0.439 176 F N -0.668 119.356 119.950 0.123 0.000 2.698 176 F HA 0.320 4.847 4.527 -0.000 0.000 0.295 176 F C 1.911 177.802 175.800 0.152 0.000 1.124 176 F CA 0.607 58.775 58.000 0.280 0.000 1.426 176 F CB -0.083 39.288 39.000 0.619 0.000 1.120 176 F HN 0.209 nan 8.300 nan 0.000 0.583 177 G N -0.370 108.576 108.800 0.245 0.000 2.184 177 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 177 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 177 G C -0.103 174.775 174.900 -0.037 0.000 0.975 177 G CA -0.222 44.897 45.100 0.033 0.000 0.642 177 G HN 0.297 nan 8.290 nan 0.000 0.536 178 W N 1.856 123.300 121.300 0.239 0.000 2.316 178 W HA 0.598 5.258 4.660 -0.000 0.000 0.321 178 W C 1.198 177.805 176.519 0.146 0.000 1.203 178 W CA -0.092 57.312 57.345 0.098 0.000 1.214 178 W CB 0.956 30.352 29.460 -0.106 0.000 1.169 178 W HN 0.448 nan 8.180 nan 0.000 0.561 179 S N 1.028 116.912 115.700 0.307 0.000 2.593 179 S HA -0.014 4.456 4.470 -0.000 0.000 0.269 179 S C 1.140 175.861 174.600 0.202 0.000 1.334 179 S CA -0.200 58.141 58.200 0.234 0.000 1.015 179 S CB 1.357 64.648 63.200 0.151 0.000 0.912 179 S HN 0.729 nan 8.310 nan 0.000 0.541 180 E N 1.043 121.390 120.200 0.246 0.000 2.058 180 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 180 E C 1.720 178.354 176.600 0.058 0.000 0.997 180 E CA 1.476 58.012 56.400 0.226 0.000 0.801 180 E CB -0.298 29.540 29.700 0.229 0.000 0.746 180 E HN 0.806 nan 8.360 nan 0.000 0.450 181 L N 0.459 121.717 121.223 0.058 0.000 2.083 181 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 181 L C 2.478 179.335 176.870 -0.022 0.000 1.083 181 L CA 1.295 56.147 54.840 0.019 0.000 0.752 181 L CB -0.406 41.673 42.059 0.034 0.000 0.899 181 L HN 0.184 nan 8.230 nan 0.000 0.433 182 E N 0.216 120.416 120.200 0.000 0.000 2.072 182 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 182 E C 2.310 178.769 176.600 -0.235 0.000 0.985 182 E CA 1.169 57.557 56.400 -0.020 0.000 0.801 182 E CB -0.123 29.694 29.700 0.195 0.000 0.750 182 E HN 0.498 nan 8.360 nan 0.000 0.452 183 A N 1.387 123.974 122.820 -0.388 0.000 1.872 183 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 183 A C 1.323 178.626 177.584 -0.467 0.000 1.187 183 A CA 0.332 51.914 52.037 -0.758 0.000 0.614 183 A CB -0.463 17.575 19.000 -1.603 0.000 0.826 183 A HN 0.094 nan 8.150 nan 0.000 0.442 184 I N 0.023 120.435 120.570 -0.264 0.000 2.752 184 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 184 I C 1.601 177.644 176.117 -0.125 0.000 1.197 184 I CA 1.296 62.522 61.300 -0.124 0.000 1.432 184 I CB 0.165 38.143 38.000 -0.036 0.000 1.359 184 I HN 0.574 nan 8.210 nan 0.000 0.571 185 G N 4.146 112.889 108.800 -0.095 0.000 2.241 185 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 185 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 185 G C 0.256 175.083 174.900 -0.121 0.000 0.998 185 G CA -0.377 44.674 45.100 -0.082 0.000 0.621 185 G HN 0.606 nan 8.290 nan 0.000 0.519 186 Q N 0.465 120.145 119.800 -0.201 0.000 2.260 186 Q HA 0.347 4.687 4.340 -0.000 0.000 0.242 186 Q C 0.176 176.058 176.000 -0.197 0.000 0.932 186 Q CA -0.719 54.938 55.803 -0.244 0.000 0.891 186 Q CB 0.751 29.233 28.738 -0.427 0.000 1.222 186 Q HN 0.281 nan 8.270 nan 0.000 0.453 187 N N 0.928 119.531 118.700 -0.161 0.000 2.492 187 N HA -0.071 4.669 4.740 -0.000 0.000 0.262 187 N C 0.709 176.115 175.510 -0.173 0.000 1.202 187 N CA 0.185 53.166 53.050 -0.116 0.000 0.926 187 N CB 1.404 39.845 38.487 -0.076 0.000 1.078 187 N HN 0.456 nan 8.380 nan 0.000 0.454 188 V N 3.901 123.733 119.914 -0.138 0.000 2.828 188 V HA -0.273 3.847 4.120 -0.000 0.000 0.260 188 V C 1.864 177.791 176.094 -0.278 0.000 1.101 188 V CA 2.160 64.340 62.300 -0.201 0.000 1.123 188 V CB -0.776 30.962 31.823 -0.143 0.000 0.704 188 V HN 0.824 nan 8.190 nan 0.000 0.493 189 N N 1.605 120.166 118.700 -0.231 0.000 2.519 189 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 189 N C 1.533 176.960 175.510 -0.138 0.000 1.062 189 N CA 2.033 54.959 53.050 -0.206 0.000 0.910 189 N CB -1.098 37.334 38.487 -0.092 0.000 0.958 189 N HN 0.740 nan 8.380 nan 0.000 0.445 190 I N -3.084 117.387 120.570 -0.164 0.000 2.916 190 I HA 0.011 4.181 4.170 -0.000 0.000 0.267 190 I C 1.059 177.182 176.117 0.009 0.000 1.263 190 I CA 0.898 62.136 61.300 -0.103 0.000 1.471 190 I CB -0.203 37.637 38.000 -0.266 0.000 1.089 190 I HN 0.001 nan 8.210 nan 0.000 0.468 191 L N 2.104 123.284 121.223 -0.072 0.000 2.653 191 L HA 0.376 4.716 4.340 -0.000 0.000 0.231 191 L C 0.412 177.346 176.870 0.107 0.000 1.153 191 L CA -0.116 54.729 54.840 0.007 0.000 0.933 191 L CB -0.244 41.610 42.059 -0.342 0.000 1.175 191 L HN 0.444 nan 8.230 nan 0.000 0.473 192 M N -1.681 117.948 119.600 0.049 0.000 2.531 192 M HA 0.647 5.127 4.480 -0.000 0.000 0.286 192 M C -3.019 173.310 176.300 0.049 0.000 1.232 192 M CA -1.882 53.440 55.300 0.037 0.000 0.877 192 M CB 2.514 35.104 32.600 -0.016 0.000 1.726 192 M HN -0.341 nan 8.290 nan 0.000 0.463 193 P HA 0.214 nan 4.420 nan 0.000 0.277 193 P C -0.882 176.440 177.300 0.037 0.000 1.271 193 P CA -0.073 63.054 63.100 0.045 0.000 0.795 193 P CB 0.489 32.211 31.700 0.037 0.000 1.101 194 E N 1.043 121.263 120.200 0.033 0.000 2.390 194 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 194 E C -1.243 175.375 176.600 0.031 0.000 1.076 194 E CA -1.211 55.206 56.400 0.028 0.000 0.905 194 E CB -0.091 29.621 29.700 0.021 0.000 0.984 194 E HN 0.411 nan 8.360 nan 0.000 0.427 195 P HA 0.014 nan 4.420 nan 0.000 0.240 195 P C 0.309 177.636 177.300 0.044 0.000 1.190 195 P CA 0.321 63.440 63.100 0.032 0.000 0.781 195 P CB 0.510 32.230 31.700 0.033 0.000 0.931 196 D N 0.723 121.173 120.400 0.084 0.000 2.149 196 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 196 D C 2.079 178.424 176.300 0.075 0.000 0.990 196 D CA 0.962 55.053 54.000 0.151 0.000 0.839 196 D CB -0.274 40.643 40.800 0.195 0.000 0.948 196 D HN 0.201 nan 8.370 nan 0.000 0.460 197 R N 0.554 121.074 120.500 0.034 0.000 2.094 197 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 197 R C 2.111 178.398 176.300 -0.021 0.000 1.137 197 R CA 1.836 57.937 56.100 0.003 0.000 0.943 197 R CB -0.167 30.135 30.300 0.003 0.000 0.850 197 R HN -0.046 nan 8.270 nan 0.000 0.433 198 S N -0.093 115.586 115.700 -0.035 0.000 2.453 198 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 198 S C 1.613 176.138 174.600 -0.126 0.000 1.005 198 S CA 0.680 58.844 58.200 -0.060 0.000 0.949 198 S CB -0.016 63.158 63.200 -0.042 0.000 0.774 198 S HN 0.371 nan 8.310 nan 0.000 0.510 199 R N -0.172 120.206 120.500 -0.204 0.000 2.246 199 R HA 0.132 4.472 4.340 -0.000 0.000 0.199 199 R C 1.939 177.750 176.300 -0.816 0.000 0.984 199 R CA 0.232 56.051 56.100 -0.468 0.000 1.015 199 R CB -0.251 29.745 30.300 -0.506 0.000 0.930 199 R HN 0.485 nan 8.270 nan 0.000 0.475 200 H N 1.558 120.282 119.070 -0.577 0.000 2.352 200 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 200 H C 0.910 176.074 175.328 -0.275 0.000 1.097 200 H CA 1.698 57.490 56.048 -0.426 0.000 1.311 200 H CB 0.363 30.067 29.762 -0.096 0.000 1.377 200 H HN 0.094 nan 8.280 nan 0.000 0.504 201 D N -0.173 120.150 120.400 -0.128 0.000 2.133 201 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 201 D C 2.457 178.670 176.300 -0.146 0.000 0.997 201 D CA 1.718 55.665 54.000 -0.089 0.000 0.840 201 D CB -0.375 40.404 40.800 -0.034 0.000 0.947 201 D HN 0.479 nan 8.370 nan 0.000 0.452 202 S N -0.624 114.940 115.700 -0.227 0.000 2.402 202 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 202 S C 2.188 176.725 174.600 -0.103 0.000 1.021 202 S CA 0.636 58.736 58.200 -0.168 0.000 0.974 202 S CB -0.935 62.155 63.200 -0.183 0.000 0.800 202 S HN 0.454 nan 8.310 nan 0.000 0.484 203 Y N 1.559 121.754 120.300 -0.175 0.000 2.181 203 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 203 Y C 2.657 178.436 175.900 -0.202 0.000 1.146 203 Y CA 0.635 58.603 58.100 -0.220 0.000 1.164 203 Y CB -0.356 37.883 38.460 -0.368 0.000 0.982 203 Y HN 0.241 nan 8.280 nan 0.000 0.515 204 I N -0.495 120.004 120.570 -0.118 0.000 2.142 204 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 204 I C 2.647 178.751 176.117 -0.022 0.000 1.078 204 I CA 1.517 62.738 61.300 -0.133 0.000 1.343 204 I CB -1.345 36.569 38.000 -0.144 0.000 1.046 204 I HN 0.187 nan 8.210 nan 0.000 0.405 205 S N 0.511 116.195 115.700 -0.026 0.000 2.359 205 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 205 S C 2.192 176.798 174.600 0.010 0.000 1.035 205 S CA 1.334 59.528 58.200 -0.010 0.000 1.018 205 S CB -0.152 63.042 63.200 -0.010 0.000 0.876 205 S HN 0.328 nan 8.310 nan 0.000 0.448 206 R N -1.254 119.265 120.500 0.033 0.000 2.148 206 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 206 R C 2.153 178.497 176.300 0.072 0.000 1.103 206 R CA 1.358 57.487 56.100 0.049 0.000 0.983 206 R CB -0.359 29.983 30.300 0.069 0.000 0.874 206 R HN 0.611 nan 8.270 nan 0.000 0.451 207 Y N 1.142 121.436 120.300 -0.010 0.000 2.220 207 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 207 Y C 1.989 177.890 175.900 0.001 0.000 1.129 207 Y CA 1.400 59.492 58.100 -0.013 0.000 1.161 207 Y CB 0.054 38.469 38.460 -0.076 0.000 0.997 207 Y HN -0.150 nan 8.280 nan 0.000 0.522 208 R N -0.857 119.598 120.500 -0.075 0.000 2.120 208 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 208 R C 2.025 178.233 176.300 -0.153 0.000 1.123 208 R CA 1.726 57.751 56.100 -0.125 0.000 0.975 208 R CB -0.493 29.793 30.300 -0.024 0.000 0.866 208 R HN 0.323 nan 8.270 nan 0.000 0.446 209 T N -0.112 114.379 114.554 -0.106 0.000 2.732 209 T HA -0.108 4.242 4.350 -0.000 0.000 0.261 209 T C 2.042 176.676 174.700 -0.110 0.000 1.040 209 T CA 1.899 63.949 62.100 -0.083 0.000 1.145 209 T CB -0.219 68.625 68.868 -0.040 0.000 0.866 209 T HN 0.470 nan 8.240 nan 0.000 0.427 210 T N -0.871 113.610 114.554 -0.122 0.000 3.035 210 T HA 0.136 4.486 4.350 -0.000 0.000 0.259 210 T C 1.312 175.904 174.700 -0.180 0.000 1.078 210 T CA 0.813 62.849 62.100 -0.105 0.000 1.132 210 T CB -0.267 68.581 68.868 -0.033 0.000 0.900 210 T HN 0.180 nan 8.240 nan 0.000 0.480 211 S N 1.213 116.684 115.700 -0.382 0.000 3.476 211 S HA -0.112 4.357 4.470 -0.000 0.000 0.309 211 S C -0.720 173.745 174.600 -0.225 0.000 1.222 211 S CA 0.772 58.656 58.200 -0.526 0.000 0.922 211 S CB -1.530 61.500 63.200 -0.283 0.000 1.023 211 S HN 0.739 nan 8.310 nan 0.000 0.591 212 D N 2.294 122.637 120.400 -0.096 0.000 2.359 212 D HA 0.372 5.012 4.640 -0.000 0.000 0.230 212 D C -1.883 174.432 176.300 0.025 0.000 1.118 212 D CA -1.297 52.684 54.000 -0.031 0.000 0.844 212 D CB 1.129 41.885 40.800 -0.073 0.000 1.059 212 D HN 0.197 nan 8.370 nan 0.000 0.493 213 P HA 0.235 nan 4.420 nan 0.000 0.278 213 P C -0.260 176.782 177.300 -0.429 0.000 1.238 213 P CA -0.154 62.888 63.100 -0.097 0.000 0.794 213 P CB 1.525 33.202 31.700 -0.039 0.000 0.955 214 H N 0.369 119.388 119.070 -0.086 0.000 3.067 214 H HA 0.348 4.903 4.556 -0.000 0.000 0.241 214 H C 1.376 176.627 175.328 -0.129 0.000 0.961 214 H CA 0.341 56.328 56.048 -0.102 0.000 1.123 214 H CB 0.509 30.191 29.762 -0.134 0.000 1.448 214 H HN 0.207 nan 8.280 nan 0.000 0.457 215 I N 0.068 120.594 120.570 -0.072 0.000 4.338 215 I HA 0.125 4.294 4.170 -0.000 0.000 0.315 215 I C -0.033 176.011 176.117 -0.122 0.000 1.262 215 I CA 0.018 61.255 61.300 -0.106 0.000 1.298 215 I CB 1.028 38.947 38.000 -0.135 0.000 1.257 215 I HN -0.017 nan 8.210 nan 0.000 0.444 216 I N 2.774 123.234 120.570 -0.184 0.000 2.741 216 I HA -0.039 4.131 4.170 -0.000 0.000 0.288 216 I C 1.474 177.541 176.117 -0.084 0.000 1.192 216 I CA 1.124 62.328 61.300 -0.161 0.000 1.426 216 I CB 0.052 37.901 38.000 -0.252 0.000 1.367 216 I HN 0.494 nan 8.210 nan 0.000 0.563 217 G N 5.123 113.894 108.800 -0.049 0.000 2.175 217 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 217 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 217 G C 0.597 175.496 174.900 -0.000 0.000 0.979 217 G CA 0.817 45.908 45.100 -0.015 0.000 0.663 217 G HN 0.669 nan 8.290 nan 0.000 0.533 218 I N -0.573 119.993 120.570 -0.007 0.000 3.739 218 I HA 0.500 4.670 4.170 -0.000 0.000 0.272 218 I C 1.468 177.610 176.117 0.041 0.000 1.167 218 I CA 0.675 61.981 61.300 0.009 0.000 1.386 218 I CB 0.498 38.489 38.000 -0.016 0.000 1.490 218 I HN 1.030 nan 8.210 nan 0.000 0.452 219 G N 2.316 111.118 108.800 0.003 0.000 2.721 219 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 219 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 219 G C -0.653 174.190 174.900 -0.095 0.000 1.236 219 G CA -0.546 44.537 45.100 -0.027 0.000 0.786 219 G HN 0.447 nan 8.290 nan 0.000 0.616 220 R N 0.512 120.795 120.500 -0.362 0.000 2.629 220 R HA 0.529 4.869 4.340 -0.000 0.000 0.266 220 R C -0.434 175.701 176.300 -0.275 0.000 1.051 220 R CA -1.132 54.845 56.100 -0.205 0.000 0.895 220 R CB 1.120 31.339 30.300 -0.136 0.000 1.246 220 R HN 0.626 nan 8.270 nan 0.000 0.459 221 I N 4.948 125.489 120.570 -0.049 0.000 2.371 221 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 221 I C 0.311 176.404 176.117 -0.039 0.000 1.028 221 I CA -0.423 60.875 61.300 -0.003 0.000 1.345 221 I CB 1.190 39.236 38.000 0.076 0.000 1.407 221 I HN 0.386 nan 8.210 nan 0.000 0.501 222 V N 1.814 121.694 119.914 -0.056 0.000 3.167 222 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 222 V C -0.289 175.746 176.094 -0.098 0.000 1.207 222 V CA -0.662 61.598 62.300 -0.066 0.000 1.059 222 V CB 1.924 33.707 31.823 -0.066 0.000 1.079 222 V HN 0.589 nan 8.190 nan 0.000 0.446 223 T N 1.628 116.119 114.554 -0.105 0.000 2.749 223 T HA 0.717 5.067 4.350 -0.000 0.000 0.287 223 T C 0.283 174.840 174.700 -0.238 0.000 0.970 223 T CA 0.362 62.357 62.100 -0.174 0.000 0.980 223 T CB 0.924 69.736 68.868 -0.093 0.000 0.924 223 T HN 1.303 nan 8.240 nan 0.000 0.456 224 G N 1.821 110.288 108.800 -0.556 0.000 2.488 224 G HA2 0.634 4.594 3.960 -0.000 0.000 0.318 224 G HA3 0.634 4.594 3.960 -0.000 0.000 0.318 224 G C -1.020 173.715 174.900 -0.275 0.000 1.188 224 G CA -0.673 44.132 45.100 -0.492 0.000 0.944 224 G HN 0.627 nan 8.290 nan 0.000 0.495 225 K N 0.442 120.963 120.400 0.200 0.000 2.507 225 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 225 K C 0.046 177.000 176.600 0.591 0.000 0.943 225 K CA -0.651 55.833 56.287 0.329 0.000 0.808 225 K CB 1.468 34.102 32.500 0.222 0.000 1.142 225 K HN 0.533 nan 8.250 nan 0.000 0.426 226 R N 1.965 122.767 120.500 0.503 0.000 2.637 226 R HA 0.166 4.506 4.340 -0.000 0.000 0.269 226 R C 1.390 177.807 176.300 0.195 0.000 1.089 226 R CA -0.534 55.794 56.100 0.379 0.000 1.177 226 R CB 0.504 30.887 30.300 0.140 0.000 1.091 226 R HN 0.590 nan 8.270 nan 0.000 0.540 227 R N 1.562 122.008 120.500 -0.090 0.000 2.103 227 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 227 R C 0.879 177.002 176.300 -0.295 0.000 1.142 227 R CA 2.421 58.168 56.100 -0.588 0.000 0.960 227 R CB -0.396 29.114 30.300 -1.318 0.000 0.858 227 R HN 0.751 nan 8.270 nan 0.000 0.439 228 D N -1.641 118.656 120.400 -0.172 0.000 2.378 228 D HA 0.011 4.651 4.640 -0.000 0.000 0.227 228 D C 1.147 177.435 176.300 -0.019 0.000 1.012 228 D CA 1.032 54.974 54.000 -0.097 0.000 0.905 228 D CB -0.054 40.697 40.800 -0.081 0.000 0.895 228 D HN 0.462 nan 8.370 nan 0.000 0.532 229 G N -0.160 108.658 108.800 0.031 0.000 2.234 229 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 229 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 229 G C 0.540 175.493 174.900 0.089 0.000 0.997 229 G CA 0.373 45.515 45.100 0.070 0.000 0.623 229 G HN 0.800 nan 8.290 nan 0.000 0.514 230 T N 0.802 115.408 114.554 0.086 0.000 2.926 230 T HA 0.520 4.870 4.350 -0.000 0.000 0.307 230 T C 0.580 175.392 174.700 0.186 0.000 1.059 230 T CA 0.839 63.002 62.100 0.104 0.000 1.122 230 T CB 1.505 70.416 68.868 0.072 0.000 0.972 230 T HN 1.292 nan 8.240 nan 0.000 0.545 231 T N 0.124 114.778 114.554 0.166 0.000 2.945 231 T HA 0.751 5.101 4.350 -0.000 0.000 0.286 231 T C -0.562 174.291 174.700 0.255 0.000 1.025 231 T CA -1.084 61.120 62.100 0.173 0.000 1.039 231 T CB 1.005 69.912 68.868 0.064 0.000 1.068 231 T HN 0.916 nan 8.240 nan 0.000 0.497 232 F N -1.280 118.681 119.950 0.019 0.000 2.641 232 F HA 0.729 5.256 4.527 -0.000 0.000 0.308 232 F C -3.206 172.600 175.800 0.010 0.000 1.105 232 F CA -2.691 55.307 58.000 -0.002 0.000 0.964 232 F CB 0.998 39.973 39.000 -0.041 0.000 1.294 232 F HN 0.408 nan 8.300 nan 0.000 0.442 233 P HA 0.352 nan 4.420 nan 0.000 0.276 233 P C -1.218 176.130 177.300 0.080 0.000 1.230 233 P CA -0.100 63.007 63.100 0.013 0.000 0.776 233 P CB 1.461 33.198 31.700 0.061 0.000 0.888 234 M N 0.661 120.262 119.600 0.001 0.000 2.470 234 M HA 0.433 4.913 4.480 -0.000 0.000 0.285 234 M C -0.798 175.563 176.300 0.100 0.000 1.213 234 M CA -0.901 54.457 55.300 0.097 0.000 0.901 234 M CB 2.614 35.256 32.600 0.070 0.000 1.718 234 M HN 0.250 nan 8.290 nan 0.000 0.469 235 H N 2.467 121.583 119.070 0.076 0.000 2.502 235 H HA 0.625 5.181 4.556 -0.000 0.000 0.327 235 H C -2.022 173.363 175.328 0.096 0.000 1.099 235 H CA -0.463 55.626 56.048 0.069 0.000 1.323 235 H CB 1.726 31.527 29.762 0.066 0.000 1.450 235 H HN 0.760 nan 8.280 nan 0.000 0.502 236 L N 4.200 125.171 121.223 -0.420 0.000 2.325 236 L HA 0.333 4.673 4.340 -0.000 0.000 0.281 236 L C -1.014 175.716 176.870 -0.234 0.000 1.004 236 L CA -0.180 54.555 54.840 -0.176 0.000 0.823 236 L CB 1.680 43.669 42.059 -0.118 0.000 1.236 236 L HN 0.425 nan 8.230 nan 0.000 0.415 237 S N 5.645 121.361 115.700 0.026 0.000 2.537 237 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 237 S C -0.616 173.938 174.600 -0.077 0.000 1.092 237 S CA -0.464 57.755 58.200 0.032 0.000 1.048 237 S CB 1.375 64.679 63.200 0.174 0.000 1.053 237 S HN 0.525 nan 8.310 nan 0.000 0.501 238 I N 1.296 121.799 120.570 -0.111 0.000 2.619 238 I HA 0.633 4.802 4.170 -0.000 0.000 0.292 238 I C 0.290 176.335 176.117 -0.121 0.000 1.100 238 I CA -0.720 60.501 61.300 -0.132 0.000 1.043 238 I CB 2.351 40.286 38.000 -0.109 0.000 1.239 238 I HN 0.728 nan 8.210 nan 0.000 0.420 239 G N 3.074 111.802 108.800 -0.120 0.000 2.511 239 G HA2 0.680 4.639 3.960 -0.000 0.000 0.318 239 G HA3 0.680 4.639 3.960 -0.000 0.000 0.318 239 G C -1.703 173.229 174.900 0.054 0.000 1.210 239 G CA -0.361 44.704 45.100 -0.058 0.000 0.969 239 G HN 0.654 nan 8.290 nan 0.000 0.484 240 E N -0.689 119.535 120.200 0.040 0.000 2.266 240 E HA 0.636 4.986 4.350 -0.000 0.000 0.268 240 E C -1.048 175.515 176.600 -0.061 0.000 0.879 240 E CA -0.839 55.548 56.400 -0.021 0.000 0.762 240 E CB 1.741 31.496 29.700 0.092 0.000 1.199 240 E HN 0.481 nan 8.360 nan 0.000 0.422 241 M N 1.314 120.841 119.600 -0.122 0.000 2.470 241 M HA 0.364 4.844 4.480 -0.000 0.000 0.285 241 M C -1.038 175.244 176.300 -0.031 0.000 1.213 241 M CA -0.765 54.505 55.300 -0.050 0.000 0.901 241 M CB 1.848 34.437 32.600 -0.017 0.000 1.718 241 M HN 0.327 nan 8.290 nan 0.000 0.469 242 Q N 0.877 120.676 119.800 -0.001 0.000 2.245 242 Q HA 0.810 5.149 4.340 -0.000 0.000 0.256 242 Q C -1.345 174.701 176.000 0.077 0.000 0.942 242 Q CA -0.377 55.443 55.803 0.028 0.000 0.896 242 Q CB 1.693 30.430 28.738 -0.002 0.000 1.272 242 Q HN 0.920 nan 8.270 nan 0.000 0.442 243 S N 1.567 117.359 115.700 0.152 0.000 2.603 243 S HA 0.539 5.009 4.470 -0.000 0.000 0.274 243 S C -0.108 174.583 174.600 0.152 0.000 1.168 243 S CA 0.398 58.670 58.200 0.121 0.000 0.963 243 S CB 1.061 64.297 63.200 0.059 0.000 1.078 243 S HN 1.057 nan 8.310 nan 0.000 0.477 244 G N 2.688 111.536 108.800 0.080 0.000 2.179 244 G HA2 0.006 3.966 3.960 -0.000 0.000 0.257 244 G HA3 0.006 3.966 3.960 -0.000 0.000 0.257 244 G C 1.377 176.306 174.900 0.049 0.000 1.010 244 G CA 0.878 46.019 45.100 0.068 0.000 0.736 244 G HN 2.324 nan 8.290 nan 0.000 0.513 245 G N -1.803 107.016 108.800 0.033 0.000 2.155 245 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 245 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 245 G C -0.013 174.878 174.900 -0.015 0.000 0.983 245 G CA 1.060 46.164 45.100 0.008 0.000 0.676 245 G HN 1.072 nan 8.290 nan 0.000 0.528 246 E N 0.430 120.617 120.200 -0.020 0.000 2.238 246 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 246 E C -2.603 173.851 176.600 -0.242 0.000 0.887 246 E CA -2.050 54.272 56.400 -0.130 0.000 0.769 246 E CB 2.661 32.266 29.700 -0.157 0.000 1.187 246 E HN 0.186 nan 8.360 nan 0.000 0.416 247 P HA 0.289 nan 4.420 nan 0.000 0.282 247 P C -1.075 175.707 177.300 -0.864 0.000 1.249 247 P CA -0.264 62.533 63.100 -0.506 0.000 0.806 247 P CB 0.515 31.922 31.700 -0.489 0.000 0.984 248 Y N 0.877 120.856 120.300 -0.535 0.000 2.425 248 Y HA 0.503 5.053 4.550 -0.000 0.000 0.344 248 Y C -0.074 175.467 175.900 -0.599 0.000 0.969 248 Y CA -0.536 57.310 58.100 -0.423 0.000 1.052 248 Y CB 1.708 40.065 38.460 -0.171 0.000 1.215 248 Y HN 0.183 nan 8.280 nan 0.000 0.451 249 F N 0.903 120.923 119.950 0.117 0.000 2.458 249 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 249 F C 0.043 175.858 175.800 0.024 0.000 1.114 249 F CA -0.834 57.184 58.000 0.030 0.000 0.987 249 F CB 1.940 40.930 39.000 -0.017 0.000 1.130 249 F HN 0.262 nan 8.300 nan 0.000 0.458 250 T N 2.242 116.863 114.554 0.112 0.000 2.758 250 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 250 T C 0.141 174.778 174.700 -0.105 0.000 0.981 250 T CA -0.765 61.338 62.100 0.005 0.000 0.965 250 T CB 1.255 70.075 68.868 -0.079 0.000 0.927 250 T HN 0.826 nan 8.240 nan 0.000 0.448 251 G N 2.287 111.075 108.800 -0.019 0.000 2.416 251 G HA2 0.637 4.596 3.960 -0.000 0.000 0.324 251 G HA3 0.637 4.596 3.960 -0.000 0.000 0.324 251 G C -1.154 173.830 174.900 0.140 0.000 1.194 251 G CA -0.462 44.632 45.100 -0.010 0.000 0.922 251 G HN 0.487 nan 8.290 nan 0.000 0.467 252 F N 1.477 121.478 119.950 0.085 0.000 2.436 252 F HA 0.523 5.050 4.527 -0.000 0.000 0.340 252 F C 0.138 176.011 175.800 0.121 0.000 1.113 252 F CA -1.629 56.427 58.000 0.093 0.000 1.022 252 F CB 2.203 41.257 39.000 0.090 0.000 1.128 252 F HN 0.135 nan 8.300 nan 0.000 0.466 253 V N 4.548 124.660 119.914 0.330 0.000 2.409 253 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 253 V C -0.097 176.123 176.094 0.210 0.000 1.020 253 V CA -0.924 61.544 62.300 0.281 0.000 0.848 253 V CB 1.775 33.822 31.823 0.375 0.000 0.990 253 V HN 0.631 nan 8.190 nan 0.000 0.430 254 R N 2.836 123.464 120.500 0.214 0.000 2.295 254 R HA 0.321 4.661 4.340 -0.000 0.000 0.324 254 R C -0.836 175.562 176.300 0.163 0.000 0.968 254 R CA -0.634 55.557 56.100 0.152 0.000 0.837 254 R CB 1.155 31.540 30.300 0.143 0.000 1.133 254 R HN 0.816 nan 8.270 nan 0.000 0.450 255 D N 4.802 125.264 120.400 0.103 0.000 2.338 255 D HA 0.013 4.653 4.640 -0.000 0.000 0.255 255 D C 0.906 177.260 176.300 0.090 0.000 1.237 255 D CA -0.036 54.031 54.000 0.111 0.000 0.883 255 D CB 0.874 41.619 40.800 -0.093 0.000 1.087 255 D HN 0.557 nan 8.370 nan 0.000 0.485 256 L N 2.956 124.265 121.223 0.144 0.000 2.554 256 L HA -0.016 4.324 4.340 -0.000 0.000 0.226 256 L C 2.172 179.079 176.870 0.063 0.000 1.137 256 L CA 0.835 55.730 54.840 0.093 0.000 0.863 256 L CB -0.356 41.763 42.059 0.100 0.000 0.985 256 L HN 0.533 nan 8.230 nan 0.000 0.451 257 T N -3.308 111.282 114.554 0.060 0.000 3.113 257 T HA 0.265 4.615 4.350 -0.000 0.000 0.256 257 T C 0.594 175.287 174.700 -0.011 0.000 1.131 257 T CA 0.952 63.065 62.100 0.022 0.000 1.074 257 T CB -0.077 68.797 68.868 0.011 0.000 0.944 257 T HN 0.436 nan 8.240 nan 0.000 0.516 258 E N 0.000 120.189 120.200 -0.019 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 nan 56.400 nan 0.000 0.976 258 E CB 0.000 nan 29.700 nan 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440