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 2w7a_1_B DATA FIRST_RESID 154 DATA SEQUENCE AXGNLRLIGV PESDVENGTK LENTLQDIIQ ENFPNLARQA NVQIQEIQRT DATA SEQUENCE PQRYSSRRAT PRHIIVRFTK VEXKEKXLRA AREKGRVTLK GKPIRLTVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 154 A C 0.000 177.602 177.584 0.029 0.000 1.274 154 A CA 0.000 52.048 52.037 0.018 0.000 0.836 154 A CB 0.000 19.007 19.000 0.012 0.000 0.831 157 N N -0.389 118.398 118.700 0.146 0.000 2.361 157 N HA 0.803 5.543 4.740 0.001 0.000 0.302 157 N C -0.436 175.169 175.510 0.159 0.000 1.074 157 N CA -0.495 52.638 53.050 0.139 0.000 0.850 157 N CB 2.222 40.753 38.487 0.073 0.000 1.228 157 N HN 0.790 nan 8.380 nan 0.000 0.491 158 L N -1.486 119.846 121.223 0.182 0.000 2.327 158 L HA 0.726 5.066 4.340 0.001 0.000 0.258 158 L C -0.273 176.654 176.870 0.096 0.000 1.024 158 L CA -0.961 53.966 54.840 0.146 0.000 0.825 158 L CB 1.572 43.746 42.059 0.191 0.000 1.386 158 L HN 0.396 nan 8.230 nan 0.000 0.417 159 R N 1.385 121.924 120.500 0.064 0.000 2.393 159 R HA 0.752 5.092 4.340 0.001 0.000 0.310 159 R C -1.655 174.638 176.300 -0.011 0.000 0.968 159 R CA -0.769 55.349 56.100 0.029 0.000 0.867 159 R CB 1.500 31.814 30.300 0.024 0.000 1.124 159 R HN 0.812 nan 8.270 nan 0.000 0.450 160 L N 6.602 127.813 121.223 -0.019 0.000 2.305 160 L HA 0.524 4.865 4.340 0.001 0.000 0.284 160 L C -1.347 175.466 176.870 -0.094 0.000 1.013 160 L CA -0.301 54.525 54.840 -0.025 0.000 0.819 160 L CB 1.329 43.402 42.059 0.023 0.000 1.227 160 L HN 0.620 nan 8.230 nan 0.000 0.417 161 I N 5.095 125.577 120.570 -0.145 0.000 2.474 161 I HA 0.605 4.775 4.170 0.001 0.000 0.294 161 I C 0.989 177.072 176.117 -0.057 0.000 1.005 161 I CA -0.259 60.916 61.300 -0.208 0.000 1.113 161 I CB 1.845 39.636 38.000 -0.349 0.000 1.289 161 I HN 0.812 nan 8.210 nan 0.000 0.436 162 G N 4.075 112.878 108.800 0.005 0.000 2.159 162 G HA2 -0.182 3.779 3.960 0.001 0.000 0.227 162 G HA3 -0.182 3.779 3.960 0.001 0.000 0.227 162 G C -0.075 174.844 174.900 0.031 0.000 0.986 162 G CA -0.495 44.620 45.100 0.026 0.000 0.651 162 G HN 0.419 nan 8.290 nan 0.000 0.523 163 V N 2.296 122.232 119.914 0.037 0.000 2.488 163 V HA 0.398 4.519 4.120 0.001 0.000 0.277 163 V C -1.230 174.890 176.094 0.043 0.000 1.046 163 V CA -1.227 61.093 62.300 0.033 0.000 0.986 163 V CB 1.097 32.938 31.823 0.031 0.000 0.989 163 V HN 0.163 nan 8.190 nan 0.000 0.475 164 P HA 0.127 nan 4.420 nan 0.000 0.269 164 P C -0.018 177.300 177.300 0.030 0.000 1.209 164 P CA -0.162 62.957 63.100 0.032 0.000 0.776 164 P CB 0.492 32.202 31.700 0.016 0.000 0.876 165 E N 0.614 120.833 120.200 0.031 0.000 2.390 165 E HA 0.292 4.642 4.350 0.001 0.000 0.261 165 E C -0.119 176.467 176.600 -0.023 0.000 1.076 165 E CA 0.276 56.683 56.400 0.012 0.000 0.905 165 E CB 0.844 30.537 29.700 -0.012 0.000 0.984 165 E HN 0.277 nan 8.360 nan 0.000 0.427 166 S N 0.759 116.443 115.700 -0.027 0.000 2.546 166 S HA 0.143 4.614 4.470 0.001 0.000 0.272 166 S C -0.162 174.415 174.600 -0.039 0.000 1.140 166 S CA -0.744 57.436 58.200 -0.032 0.000 0.920 166 S CB 1.039 64.230 63.200 -0.016 0.000 1.083 166 S HN 0.281 nan 8.310 nan 0.000 0.476 167 D N 2.426 122.798 120.400 -0.046 0.000 2.350 167 D HA -0.029 4.612 4.640 0.001 0.000 0.216 167 D C 1.594 177.879 176.300 -0.025 0.000 0.968 167 D CA 1.270 55.245 54.000 -0.042 0.000 0.894 167 D CB 0.162 40.935 40.800 -0.045 0.000 0.909 167 D HN 0.503 nan 8.370 nan 0.000 0.520 168 V N -2.169 117.733 119.914 -0.019 0.000 3.276 168 V HA 0.232 4.353 4.120 0.001 0.000 0.319 168 V C 0.463 176.552 176.094 -0.008 0.000 1.427 168 V CA -0.624 61.668 62.300 -0.013 0.000 1.102 168 V CB -0.193 31.622 31.823 -0.012 0.000 1.020 168 V HN -0.162 nan 8.190 nan 0.000 0.456 169 E N 2.957 123.152 120.200 -0.007 0.000 2.413 169 E HA 0.300 4.651 4.350 0.001 0.000 0.263 169 E C -0.035 176.565 176.600 -0.001 0.000 1.015 169 E CA 0.315 56.714 56.400 -0.002 0.000 0.916 169 E CB 0.522 30.224 29.700 0.003 0.000 0.947 169 E HN 0.900 nan 8.360 nan 0.000 0.440 170 N N 1.474 120.173 118.700 -0.001 0.000 3.204 170 N HA 0.281 5.021 4.740 0.001 0.000 0.285 170 N C 0.616 176.123 175.510 -0.004 0.000 1.536 170 N CA -0.302 52.747 53.050 -0.002 0.000 0.832 170 N CB 0.387 38.872 38.487 -0.003 0.000 1.645 170 N HN 0.332 nan 8.380 nan 0.000 0.586 171 G N -0.978 107.818 108.800 -0.006 0.000 2.408 171 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 171 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 171 G C 0.807 175.700 174.900 -0.012 0.000 1.150 171 G CA 1.476 46.569 45.100 -0.011 0.000 0.776 171 G HN 0.607 nan 8.290 nan 0.000 0.542 172 T N 0.791 115.340 114.554 -0.008 0.000 2.737 172 T HA -0.045 4.306 4.350 0.001 0.000 0.265 172 T C 2.350 177.047 174.700 -0.005 0.000 1.038 172 T CA 1.344 63.440 62.100 -0.007 0.000 1.144 172 T CB -0.141 68.724 68.868 -0.005 0.000 0.866 172 T HN 0.299 nan 8.240 nan 0.000 0.434 173 K N 0.779 121.176 120.400 -0.004 0.000 2.103 173 K HA 0.004 4.325 4.320 0.001 0.000 0.207 173 K C 2.228 178.826 176.600 -0.003 0.000 1.048 173 K CA 1.020 57.305 56.287 -0.003 0.000 0.930 173 K CB -0.367 32.132 32.500 -0.002 0.000 0.716 173 K HN 0.275 nan 8.250 nan 0.000 0.444 174 L N 1.041 122.261 121.223 -0.005 0.000 2.046 174 L HA -0.197 4.144 4.340 0.001 0.000 0.208 174 L C 2.282 179.145 176.870 -0.013 0.000 1.077 174 L CA 1.360 56.195 54.840 -0.008 0.000 0.747 174 L CB -0.322 41.730 42.059 -0.012 0.000 0.896 174 L HN 0.235 nan 8.230 nan 0.000 0.432 175 E N -0.108 120.081 120.200 -0.018 0.000 2.110 175 E HA -0.196 4.154 4.350 0.001 0.000 0.193 175 E C 1.867 178.466 176.600 -0.001 0.000 0.988 175 E CA 1.042 57.431 56.400 -0.018 0.000 0.804 175 E CB -0.110 29.578 29.700 -0.021 0.000 0.745 175 E HN 0.477 nan 8.360 nan 0.000 0.458 176 N N 0.225 118.925 118.700 0.001 0.000 2.188 176 N HA -0.095 4.645 4.740 0.001 0.000 0.184 176 N C 1.805 177.321 175.510 0.010 0.000 1.018 176 N CA 1.241 54.295 53.050 0.007 0.000 0.858 176 N CB -0.539 37.950 38.487 0.004 0.000 0.989 176 N HN 0.076 nan 8.380 nan 0.000 0.426 177 T N 1.621 116.179 114.554 0.007 0.000 2.746 177 T HA -0.085 4.265 4.350 0.001 0.000 0.267 177 T C 1.963 176.676 174.700 0.021 0.000 1.039 177 T CA 0.525 62.631 62.100 0.010 0.000 1.142 177 T CB -0.344 68.528 68.868 0.008 0.000 0.866 177 T HN 0.071 nan 8.240 nan 0.000 0.444 178 L N 1.242 122.480 121.223 0.025 0.000 2.012 178 L HA -0.119 4.221 4.340 0.001 0.000 0.210 178 L C 2.552 179.466 176.870 0.073 0.000 1.073 178 L CA 1.777 56.649 54.840 0.053 0.000 0.748 178 L CB -0.668 41.411 42.059 0.033 0.000 0.891 178 L HN 0.122 nan 8.230 nan 0.000 0.431 179 Q N -0.383 119.449 119.800 0.054 0.000 2.096 179 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 179 Q C 1.976 178.000 176.000 0.040 0.000 0.982 179 Q CA 1.916 57.752 55.803 0.055 0.000 0.850 179 Q CB -0.448 28.313 28.738 0.038 0.000 0.901 179 Q HN 0.608 nan 8.270 nan 0.000 0.422 180 D N 0.167 120.581 120.400 0.022 0.000 2.117 180 D HA -0.107 4.533 4.640 0.001 0.000 0.197 180 D C 2.027 178.319 176.300 -0.012 0.000 0.987 180 D CA 0.731 54.733 54.000 0.003 0.000 0.829 180 D CB -0.230 40.569 40.800 -0.002 0.000 0.961 180 D HN 0.266 nan 8.370 nan 0.000 0.460 181 I N 0.629 121.200 120.570 0.002 0.000 2.179 181 I HA -0.228 3.942 4.170 0.001 0.000 0.242 181 I C 2.389 178.470 176.117 -0.060 0.000 1.088 181 I CA 0.723 62.005 61.300 -0.029 0.000 1.357 181 I CB -0.124 37.895 38.000 0.032 0.000 1.051 181 I HN -0.049 nan 8.210 nan 0.000 0.409 182 I N 0.254 120.866 120.570 0.069 0.000 2.163 182 I HA -0.332 3.839 4.170 0.001 0.000 0.243 182 I C 2.500 178.639 176.117 0.037 0.000 1.085 182 I CA 1.574 62.963 61.300 0.148 0.000 1.347 182 I CB -0.405 37.713 38.000 0.198 0.000 1.044 182 I HN 0.320 nan 8.210 nan 0.000 0.408 183 Q N -0.035 119.771 119.800 0.011 0.000 2.297 183 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 183 Q C 1.968 177.939 176.000 -0.049 0.000 0.962 183 Q CA 1.125 56.926 55.803 -0.004 0.000 0.879 183 Q CB -0.032 28.708 28.738 0.004 0.000 0.947 183 Q HN 0.534 nan 8.270 nan 0.000 0.462 184 E N 0.102 120.244 120.200 -0.096 0.000 2.250 184 E HA -0.054 4.296 4.350 0.001 0.000 0.192 184 E C 1.244 177.722 176.600 -0.203 0.000 0.986 184 E CA 0.512 56.838 56.400 -0.123 0.000 0.849 184 E CB 0.426 30.058 29.700 -0.113 0.000 0.797 184 E HN 0.287 nan 8.360 nan 0.000 0.482 185 N N -0.852 117.629 118.700 -0.366 0.000 2.419 185 N HA 0.050 4.790 4.740 0.001 0.000 0.216 185 N C -0.595 174.600 175.510 -0.525 0.000 1.118 185 N CA 0.225 52.889 53.050 -0.642 0.000 0.850 185 N CB 0.761 38.468 38.487 -1.300 0.000 1.292 185 N HN 0.011 nan 8.380 nan 0.000 0.467 186 F N 2.057 122.010 119.950 0.004 0.000 2.531 186 F HA 0.420 4.947 4.527 -0.000 0.000 0.333 186 F C -1.771 174.030 175.800 0.001 0.000 1.292 186 F CA -2.512 55.489 58.000 0.000 0.000 1.184 186 F CB 1.221 40.221 39.000 -0.001 0.000 1.426 186 F HN -0.140 nan 8.300 nan 0.000 0.559 187 P HA -0.144 nan 4.420 nan 0.000 0.219 187 P C 1.001 178.345 177.300 0.073 0.000 1.146 187 P CA 1.333 64.479 63.100 0.076 0.000 0.808 187 P CB 0.519 32.246 31.700 0.045 0.000 0.779 188 N N -0.167 118.581 118.700 0.080 0.000 2.216 188 N HA -0.011 4.729 4.740 0.001 0.000 0.183 188 N C 1.982 177.519 175.510 0.045 0.000 1.017 188 N CA 0.789 53.868 53.050 0.049 0.000 0.861 188 N CB -0.697 37.810 38.487 0.033 0.000 0.986 188 N HN 0.227 nan 8.380 nan 0.000 0.428 189 L N 0.682 121.946 121.223 0.068 0.000 2.056 189 L HA -0.059 4.281 4.340 0.001 0.000 0.207 189 L C 2.451 179.364 176.870 0.071 0.000 1.078 189 L CA 1.000 55.875 54.840 0.058 0.000 0.749 189 L CB -0.552 41.546 42.059 0.065 0.000 0.901 189 L HN 0.084 nan 8.230 nan 0.000 0.433 190 A N 0.307 123.181 122.820 0.090 0.000 1.908 190 A HA -0.265 4.055 4.320 0.001 0.000 0.218 190 A C 2.449 180.061 177.584 0.046 0.000 1.181 190 A CA 1.906 53.984 52.037 0.069 0.000 0.627 190 A CB -0.638 18.398 19.000 0.060 0.000 0.818 190 A HN 0.364 nan 8.150 nan 0.000 0.445 191 R N -0.399 120.125 120.500 0.040 0.000 2.105 191 R HA -0.196 4.145 4.340 0.001 0.000 0.239 191 R C 2.201 178.516 176.300 0.024 0.000 1.135 191 R CA 1.910 58.026 56.100 0.028 0.000 0.967 191 R CB -0.281 30.033 30.300 0.024 0.000 0.861 191 R HN 0.701 nan 8.270 nan 0.000 0.442 192 Q N -0.436 119.379 119.800 0.025 0.000 2.230 192 Q HA 0.050 4.390 4.340 0.001 0.000 0.202 192 Q C 0.876 176.891 176.000 0.024 0.000 0.963 192 Q CA 0.805 56.620 55.803 0.019 0.000 0.866 192 Q CB 0.199 28.945 28.738 0.013 0.000 0.931 192 Q HN 0.487 nan 8.270 nan 0.000 0.452 193 A N 2.215 125.055 122.820 0.033 0.000 2.704 193 A HA -0.211 4.109 4.320 0.001 0.000 0.299 193 A C -0.479 177.129 177.584 0.039 0.000 1.507 193 A CA 0.917 52.977 52.037 0.038 0.000 0.776 193 A CB -2.385 16.633 19.000 0.031 0.000 1.027 193 A HN 0.660 nan 8.150 nan 0.000 0.475 194 N N -0.562 118.164 118.700 0.042 0.000 3.194 194 N HA 0.401 5.141 4.740 0.001 0.000 0.271 194 N C -0.517 175.041 175.510 0.079 0.000 1.308 194 N CA 0.040 53.119 53.050 0.048 0.000 1.042 194 N CB 1.197 39.704 38.487 0.033 0.000 1.310 194 N HN 0.624 nan 8.380 nan 0.000 0.502 195 V N 1.241 121.209 119.914 0.090 0.000 2.162 195 V HA 0.175 4.295 4.120 0.001 0.000 0.255 195 V C -0.487 175.673 176.094 0.110 0.000 1.304 195 V CA -0.360 62.021 62.300 0.135 0.000 1.198 195 V CB -0.405 31.489 31.823 0.119 0.000 1.333 195 V HN 0.509 nan 8.190 nan 0.000 0.493 196 Q N 5.740 125.622 119.800 0.135 0.000 2.331 196 Q HA 0.515 4.856 4.340 0.001 0.000 0.257 196 Q C -0.862 175.188 176.000 0.084 0.000 0.957 196 Q CA -0.365 55.493 55.803 0.092 0.000 0.923 196 Q CB 1.894 30.684 28.738 0.087 0.000 1.212 196 Q HN 0.513 nan 8.270 nan 0.000 0.443 197 I N 2.391 122.957 120.570 -0.007 0.000 2.509 197 I HA 0.113 4.283 4.170 0.001 0.000 0.293 197 I C 0.771 176.848 176.117 -0.066 0.000 1.020 197 I CA -0.502 60.734 61.300 -0.107 0.000 1.088 197 I CB 1.937 39.837 38.000 -0.166 0.000 1.267 197 I HN 0.627 nan 8.210 nan 0.000 0.430 198 Q N 2.832 122.588 119.800 -0.073 0.000 2.089 198 Q HA 0.094 4.435 4.340 0.001 0.000 0.195 198 Q C 0.170 176.138 176.000 -0.052 0.000 0.963 198 Q CA 0.989 56.767 55.803 -0.043 0.000 0.834 198 Q CB 0.674 29.397 28.738 -0.026 0.000 0.906 198 Q HN 0.698 nan 8.270 nan 0.000 0.452 199 E N -0.872 119.281 120.200 -0.080 0.000 2.363 199 E HA 0.544 4.894 4.350 0.001 0.000 0.281 199 E C -1.857 174.685 176.600 -0.097 0.000 0.953 199 E CA -0.301 56.059 56.400 -0.067 0.000 0.778 199 E CB 1.913 31.587 29.700 -0.044 0.000 1.220 199 E HN 0.078 nan 8.360 nan 0.000 0.431 200 I N 3.820 124.345 120.570 -0.075 0.000 2.571 200 I HA 0.391 4.561 4.170 0.001 0.000 0.289 200 I C -1.968 174.126 176.117 -0.037 0.000 1.115 200 I CA -0.103 61.152 61.300 -0.075 0.000 1.045 200 I CB 1.105 39.049 38.000 -0.094 0.000 1.238 200 I HN 0.662 nan 8.210 nan 0.000 0.424 201 Q N 6.928 126.715 119.800 -0.022 0.000 2.426 201 Q HA 0.523 4.864 4.340 0.001 0.000 0.278 201 Q C -1.491 174.519 176.000 0.016 0.000 1.007 201 Q CA -1.190 54.612 55.803 -0.002 0.000 0.850 201 Q CB 1.574 30.311 28.738 -0.002 0.000 1.427 201 Q HN 0.502 nan 8.270 nan 0.000 0.391 202 R N 0.771 121.288 120.500 0.028 0.000 2.734 202 R HA 0.322 4.662 4.340 0.001 0.000 0.266 202 R C -0.350 175.970 176.300 0.033 0.000 1.044 202 R CA 0.175 56.302 56.100 0.045 0.000 1.128 202 R CB 1.016 31.352 30.300 0.060 0.000 1.010 202 R HN 0.754 nan 8.270 nan 0.000 0.461 203 T N 3.178 117.751 114.554 0.032 0.000 2.881 203 T HA 0.419 4.769 4.350 0.001 0.000 0.290 203 T C -2.393 172.287 174.700 -0.034 0.000 1.000 203 T CA -1.891 60.211 62.100 0.004 0.000 0.978 203 T CB 1.477 70.351 68.868 0.009 0.000 0.997 203 T HN 0.331 nan 8.240 nan 0.000 0.443 204 P HA 0.164 nan 4.420 nan 0.000 0.271 204 P C 0.006 177.303 177.300 -0.006 0.000 1.244 204 P CA -0.116 62.966 63.100 -0.029 0.000 0.793 204 P CB 0.653 32.325 31.700 -0.046 0.000 0.984 205 Q N -0.342 119.460 119.800 0.003 0.000 2.329 205 Q HA 0.010 4.350 4.340 0.001 0.000 0.208 205 Q C 0.247 176.264 176.000 0.028 0.000 0.934 205 Q CA 0.281 56.094 55.803 0.017 0.000 0.951 205 Q CB -0.197 28.548 28.738 0.012 0.000 1.017 205 Q HN 0.397 nan 8.270 nan 0.000 0.490 206 R N -2.037 118.479 120.500 0.027 0.000 2.740 206 R HA 0.329 4.670 4.340 0.001 0.000 0.273 206 R C -1.723 174.618 176.300 0.068 0.000 0.998 206 R CA -0.883 55.249 56.100 0.053 0.000 0.900 206 R CB 0.492 30.812 30.300 0.034 0.000 1.223 206 R HN -0.089 nan 8.270 nan 0.000 0.466 207 Y N 2.207 122.503 120.300 -0.006 0.000 2.491 207 Y HA 0.388 4.938 4.550 0.000 0.000 0.334 207 Y C -0.212 175.684 175.900 -0.007 0.000 0.969 207 Y CA -0.420 57.676 58.100 -0.007 0.000 1.241 207 Y CB 1.016 39.474 38.460 -0.003 0.000 1.105 207 Y HN 0.916 nan 8.280 nan 0.000 0.503 208 S N 1.831 117.511 115.700 -0.033 0.000 2.608 208 S HA 0.078 4.549 4.470 0.001 0.000 0.261 208 S C 1.232 175.882 174.600 0.083 0.000 1.314 208 S CA -0.050 58.159 58.200 0.016 0.000 0.992 208 S CB 1.017 64.189 63.200 -0.047 0.000 0.935 208 S HN 0.760 nan 8.310 nan 0.000 0.564 209 S N 0.535 116.273 115.700 0.064 0.000 2.555 209 S HA 0.017 4.487 4.470 0.001 0.000 0.230 209 S C 1.403 176.029 174.600 0.044 0.000 0.978 209 S CA 0.068 58.310 58.200 0.070 0.000 0.934 209 S CB -0.447 62.779 63.200 0.045 0.000 0.766 209 S HN 0.778 nan 8.310 nan 0.000 0.533 210 R N 0.661 121.164 120.500 0.005 0.000 2.265 210 R HA 0.263 4.603 4.340 0.001 0.000 0.194 210 R C 1.088 177.363 176.300 -0.041 0.000 0.931 210 R CA -0.163 55.928 56.100 -0.015 0.000 1.032 210 R CB 0.026 30.309 30.300 -0.028 0.000 0.980 210 R HN 0.363 nan 8.270 nan 0.000 0.497 211 R N 0.927 121.367 120.500 -0.100 0.000 2.590 211 R HA 0.090 4.430 4.340 0.001 0.000 0.274 211 R C 0.337 176.591 176.300 -0.075 0.000 1.061 211 R CA 0.527 56.501 56.100 -0.210 0.000 1.081 211 R CB 0.791 30.724 30.300 -0.611 0.000 0.984 211 R HN 0.124 nan 8.270 nan 0.000 0.448 212 A N 2.761 125.545 122.820 -0.059 0.000 2.324 212 A HA 0.159 4.479 4.320 0.001 0.000 0.220 212 A C -0.063 177.552 177.584 0.053 0.000 1.209 212 A CA 0.637 52.686 52.037 0.020 0.000 0.918 212 A CB 0.373 19.374 19.000 0.003 0.000 0.959 212 A HN 0.804 nan 8.150 nan 0.000 0.507 213 T N -2.066 112.500 114.554 0.020 0.000 2.903 213 T HA 0.621 4.971 4.350 0.001 0.000 0.299 213 T C -3.434 171.324 174.700 0.097 0.000 1.093 213 T CA -2.085 60.050 62.100 0.059 0.000 1.002 213 T CB 1.929 70.813 68.868 0.026 0.000 1.127 213 T HN -0.053 nan 8.240 nan 0.000 0.488 214 P HA 0.208 nan 4.420 nan 0.000 0.266 214 P C -0.318 177.064 177.300 0.137 0.000 1.195 214 P CA -0.343 62.874 63.100 0.195 0.000 0.768 214 P CB 0.507 32.296 31.700 0.149 0.000 0.838 215 R N 1.475 122.054 120.500 0.132 0.000 2.594 215 R HA 0.168 4.509 4.340 0.001 0.000 0.272 215 R C 0.868 177.280 176.300 0.186 0.000 1.074 215 R CA -0.293 55.849 56.100 0.071 0.000 1.105 215 R CB -0.004 30.325 30.300 0.048 0.000 1.008 215 R HN 0.595 nan 8.270 nan 0.000 0.472 216 H N 1.147 120.225 119.070 0.015 0.000 2.836 216 H HA 0.092 4.647 4.556 -0.002 0.000 0.368 216 H C 0.100 175.440 175.328 0.019 0.000 1.164 216 H CA -0.223 55.836 56.048 0.019 0.000 1.425 216 H CB 0.742 30.512 29.762 0.013 0.000 1.414 216 H HN 0.252 nan 8.280 nan 0.000 0.614 217 I N 2.983 123.636 120.570 0.138 0.000 2.404 217 I HA 0.113 4.284 4.170 0.001 0.000 0.293 217 I C -0.423 175.727 176.117 0.056 0.000 0.992 217 I CA -0.620 60.724 61.300 0.072 0.000 1.149 217 I CB 1.427 39.452 38.000 0.041 0.000 1.315 217 I HN 0.301 nan 8.210 nan 0.000 0.446 218 I N 7.179 127.771 120.570 0.037 0.000 2.331 218 I HA 0.285 4.456 4.170 0.001 0.000 0.292 218 I C -0.052 176.047 176.117 -0.030 0.000 0.998 218 I CA -0.650 60.662 61.300 0.020 0.000 1.267 218 I CB 1.369 39.384 38.000 0.024 0.000 1.386 218 I HN 0.120 nan 8.210 nan 0.000 0.476 219 V N 7.356 127.236 119.914 -0.056 0.000 2.347 219 V HA 0.411 4.531 4.120 0.001 0.000 0.280 219 V C 0.403 176.360 176.094 -0.228 0.000 1.021 219 V CA -0.852 61.323 62.300 -0.208 0.000 0.847 219 V CB 1.532 33.173 31.823 -0.305 0.000 0.990 219 V HN 0.655 nan 8.190 nan 0.000 0.444 220 R N 4.251 124.613 120.500 -0.231 0.000 2.215 220 R HA 0.492 4.833 4.340 0.001 0.000 0.336 220 R C -1.163 175.002 176.300 -0.224 0.000 0.996 220 R CA -0.433 55.590 56.100 -0.129 0.000 0.847 220 R CB 0.465 30.733 30.300 -0.052 0.000 1.127 220 R HN 0.521 nan 8.270 nan 0.000 0.465 221 F N 2.056 122.009 119.950 0.005 0.000 2.396 221 F HA 0.175 4.704 4.527 0.004 0.000 0.343 221 F C 1.753 177.554 175.800 0.002 0.000 1.104 221 F CA -0.074 57.928 58.000 0.003 0.000 1.161 221 F CB 1.755 40.755 39.000 -0.002 0.000 1.146 221 F HN 0.545 nan 8.300 nan 0.000 0.522 222 T N 0.945 115.602 114.554 0.171 0.000 2.833 222 T HA -0.092 4.259 4.350 0.001 0.000 0.269 222 T C 0.511 175.272 174.700 0.102 0.000 1.054 222 T CA 1.153 63.314 62.100 0.102 0.000 1.135 222 T CB -0.163 68.750 68.868 0.075 0.000 0.869 222 T HN 0.156 nan 8.240 nan 0.000 0.466 223 K N 1.260 121.737 120.400 0.129 0.000 2.413 223 K HA 0.405 4.726 4.320 0.001 0.000 0.257 223 K C 0.700 177.323 176.600 0.039 0.000 0.946 223 K CA -0.462 55.863 56.287 0.063 0.000 0.823 223 K CB 1.978 34.496 32.500 0.030 0.000 1.109 223 K HN -0.162 nan 8.250 nan 0.000 0.427 224 V N 1.735 121.662 119.914 0.021 0.000 2.380 224 V HA -0.241 3.879 4.120 0.001 0.000 0.251 224 V C 1.174 177.222 176.094 -0.078 0.000 1.063 224 V CA 1.953 64.247 62.300 -0.011 0.000 1.055 224 V CB -0.106 31.715 31.823 -0.004 0.000 0.657 224 V HN 0.874 nan 8.190 nan 0.000 0.455 228 E N 1.835 121.894 120.200 -0.235 0.000 2.077 228 E HA -0.076 4.274 4.350 0.001 0.000 0.193 228 E C 0.281 176.762 176.600 -0.197 0.000 0.989 228 E CA 1.125 57.425 56.400 -0.167 0.000 0.800 228 E CB 0.097 29.726 29.700 -0.119 0.000 0.746 228 E HN 0.195 nan 8.360 nan 0.000 0.452 232 R N 1.551 121.961 120.500 -0.149 0.000 2.081 232 R HA -0.063 4.278 4.340 0.001 0.000 0.235 232 R C 2.090 178.311 176.300 -0.131 0.000 1.131 232 R CA 1.812 57.842 56.100 -0.117 0.000 0.960 232 R CB -0.065 30.167 30.300 -0.114 0.000 0.856 232 R HN 0.374 nan 8.270 nan 0.000 0.436 233 A N 0.770 123.444 122.820 -0.244 0.000 1.877 233 A HA -0.096 4.224 4.320 0.001 0.000 0.216 233 A C 2.378 179.923 177.584 -0.065 0.000 1.186 233 A CA 1.674 53.554 52.037 -0.261 0.000 0.620 233 A CB -0.861 17.714 19.000 -0.707 0.000 0.822 233 A HN 0.545 nan 8.150 nan 0.000 0.443 234 A N -0.295 122.477 122.820 -0.080 0.000 1.877 234 A HA -0.183 4.137 4.320 0.001 0.000 0.216 234 A C 2.268 179.905 177.584 0.090 0.000 1.186 234 A CA 1.603 53.739 52.037 0.164 0.000 0.620 234 A CB -0.501 18.593 19.000 0.156 0.000 0.822 234 A HN 0.541 nan 8.150 nan 0.000 0.443 235 R N -0.454 120.060 120.500 0.024 0.000 2.073 235 R HA -0.143 4.198 4.340 0.001 0.000 0.234 235 R C 2.120 178.434 176.300 0.022 0.000 1.134 235 R CA 1.743 57.853 56.100 0.016 0.000 0.952 235 R CB -0.316 29.980 30.300 -0.006 0.000 0.850 235 R HN 0.699 nan 8.270 nan 0.000 0.433 236 E N 0.216 120.427 120.200 0.017 0.000 2.152 236 E HA -0.144 4.206 4.350 0.001 0.000 0.192 236 E C 1.901 178.528 176.600 0.045 0.000 0.983 236 E CA 0.673 57.086 56.400 0.021 0.000 0.818 236 E CB 0.071 29.774 29.700 0.005 0.000 0.758 236 E HN 0.206 nan 8.360 nan 0.000 0.467 237 K N -0.048 120.402 120.400 0.083 0.000 2.057 237 K HA -0.122 4.199 4.320 0.001 0.000 0.206 237 K C 1.231 177.869 176.600 0.062 0.000 1.050 237 K CA 1.380 57.724 56.287 0.096 0.000 0.935 237 K CB 0.069 32.678 32.500 0.182 0.000 0.715 237 K HN 0.216 nan 8.250 nan 0.000 0.439 238 G N 0.734 109.571 108.800 0.062 0.000 3.298 238 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 238 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 238 G C -0.497 174.427 174.900 0.041 0.000 1.681 238 G CA 0.102 45.226 45.100 0.040 0.000 1.094 238 G HN 0.417 nan 8.290 nan 0.000 0.575 239 R N 0.679 121.194 120.500 0.024 0.000 2.401 239 R HA 0.514 4.854 4.340 0.001 0.000 0.299 239 R C -0.627 175.673 176.300 0.000 0.000 1.064 239 R CA -0.021 56.086 56.100 0.011 0.000 1.000 239 R CB 0.573 30.873 30.300 -0.000 0.000 0.973 239 R HN 0.430 nan 8.270 nan 0.000 0.438 240 V N 4.113 124.024 119.914 -0.005 0.000 2.540 240 V HA 0.398 4.518 4.120 0.001 0.000 0.302 240 V C -0.087 175.973 176.094 -0.057 0.000 1.035 240 V CA -0.696 61.575 62.300 -0.048 0.000 0.873 240 V CB 1.958 33.790 31.823 0.015 0.000 0.992 240 V HN 1.009 nan 8.190 nan 0.000 0.428 241 T N 2.252 116.748 114.554 -0.096 0.000 2.907 241 T HA 0.812 5.162 4.350 0.001 0.000 0.292 241 T C -1.155 173.501 174.700 -0.072 0.000 1.043 241 T CA -0.771 61.289 62.100 -0.068 0.000 1.003 241 T CB 1.968 70.800 68.868 -0.059 0.000 1.084 241 T HN 0.493 nan 8.240 nan 0.000 0.483 242 L N 2.155 123.352 121.223 -0.043 0.000 2.372 242 L HA 0.573 4.913 4.340 0.001 0.000 0.273 242 L C 0.152 177.006 176.870 -0.026 0.000 0.989 242 L CA -0.028 54.791 54.840 -0.034 0.000 0.841 242 L CB 0.805 42.854 42.059 -0.018 0.000 1.225 242 L HN 0.951 nan 8.230 nan 0.000 0.414 243 K N 4.280 124.663 120.400 -0.028 0.000 3.069 243 K HA -0.210 4.111 4.320 0.001 0.000 0.267 243 K C 0.931 177.518 176.600 -0.021 0.000 1.082 243 K CA 0.719 56.993 56.287 -0.022 0.000 0.782 243 K CB -1.815 30.676 32.500 -0.014 0.000 1.230 243 K HN 1.323 nan 8.250 nan 0.000 0.488 244 G N -0.377 108.407 108.800 -0.028 0.000 2.184 244 G HA2 -0.326 3.634 3.960 0.001 0.000 0.264 244 G HA3 -0.326 3.634 3.960 0.001 0.000 0.264 244 G C -0.110 174.778 174.900 -0.020 0.000 0.975 244 G CA 0.800 45.885 45.100 -0.025 0.000 0.642 244 G HN 0.180 nan 8.290 nan 0.000 0.536 245 K N 1.119 121.508 120.400 -0.018 0.000 2.138 245 K HA 0.509 4.829 4.320 0.001 0.000 0.263 245 K C -2.481 174.111 176.600 -0.013 0.000 0.965 245 K CA -2.329 53.951 56.287 -0.012 0.000 0.868 245 K CB 2.079 34.575 32.500 -0.006 0.000 1.083 245 K HN 0.123 nan 8.250 nan 0.000 0.443 246 P HA 0.166 nan 4.420 nan 0.000 0.271 246 P C -0.408 176.889 177.300 -0.005 0.000 1.216 246 P CA -0.360 62.735 63.100 -0.009 0.000 0.776 246 P CB 0.458 32.156 31.700 -0.003 0.000 0.881 247 I N -0.436 120.130 120.570 -0.006 0.000 3.174 247 I HA 0.699 4.869 4.170 0.001 0.000 0.313 247 I C -0.562 175.557 176.117 0.003 0.000 1.155 247 I CA -1.535 59.764 61.300 -0.002 0.000 0.977 247 I CB 2.091 40.092 38.000 0.001 0.000 1.248 247 I HN 0.160 nan 8.210 nan 0.000 0.453 248 R N 1.993 122.488 120.500 -0.008 0.000 2.686 248 R HA 0.814 5.155 4.340 0.001 0.000 0.286 248 R C -1.599 174.700 176.300 -0.001 0.000 0.969 248 R CA -0.844 55.254 56.100 -0.004 0.000 0.898 248 R CB 2.269 32.553 30.300 -0.026 0.000 1.183 248 R HN 0.583 nan 8.270 nan 0.000 0.456 249 L N 1.548 122.790 121.223 0.033 0.000 2.343 249 L HA 0.535 4.876 4.340 0.001 0.000 0.278 249 L C -0.106 176.778 176.870 0.023 0.000 0.996 249 L CA -0.391 54.477 54.840 0.047 0.000 0.831 249 L CB 2.064 44.186 42.059 0.105 0.000 1.232 249 L HN 0.643 nan 8.230 nan 0.000 0.413 250 T N 1.316 115.876 114.554 0.009 0.000 2.778 250 T HA 0.539 4.890 4.350 0.001 0.000 0.293 250 T C -0.611 174.101 174.700 0.019 0.000 1.144 250 T CA -0.442 61.662 62.100 0.006 0.000 1.010 250 T CB 1.737 70.600 68.868 -0.008 0.000 1.325 250 T HN 0.309 nan 8.240 nan 0.000 0.515 251 V N 1.301 121.226 119.914 0.019 0.000 3.096 251 V HA 0.408 4.528 4.120 0.001 0.000 0.306 251 V C 0.743 176.861 176.094 0.040 0.000 1.088 251 V CA -0.559 61.758 62.300 0.028 0.000 1.129 251 V CB 0.493 32.328 31.823 0.019 0.000 1.014 251 V HN 0.906 nan 8.190 nan 0.000 0.486 252 D N 0.000 120.428 120.400 0.046 0.000 6.856 252 D HA 0.000 4.640 4.640 0.001 0.000 0.175 252 D CA 0.000 54.032 54.000 0.053 0.000 0.868 252 D CB 0.000 40.830 40.800 0.050 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683