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 1svr_1_A DATA FIRST_RESID 158 DATA SEQUENCE EYKPRLLHIS GDKNAKVAEV PLATSSLNSG DcFLLDAGLT IYQFNGSKSS DATA SEQUENCE PQEKNKAAEV ARAIDAERKG LPKVEVFcET DSDIPAEFWK LLGG 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 158 E HA 0.000 3.235 4.350 -1.859 0.000 0.291 158 E C 0.000 176.118 176.600 -0.804 0.000 1.382 158 E CA 0.000 55.697 56.400 -1.172 0.000 0.976 158 E CB 0.000 29.411 29.700 -0.482 0.000 0.812 159 Y N 0.830 121.145 120.300 0.026 0.000 2.300 159 Y HA 0.217 4.779 4.550 0.020 0.000 0.328 159 Y C -0.899 175.019 175.900 0.030 0.000 1.270 159 Y CA -0.908 57.208 58.100 0.026 0.000 1.352 159 Y CB 1.088 39.565 38.460 0.027 0.000 1.286 159 Y HN -0.056 7.316 8.280 -1.512 0.000 0.536 160 K N 2.107 122.592 120.400 0.141 0.000 2.293 160 K HA 0.323 4.664 4.320 0.035 0.000 0.267 160 K C -1.896 174.763 176.600 0.099 0.000 1.010 160 K CA -2.940 53.393 56.287 0.077 0.000 0.875 160 K CB 0.548 33.084 32.500 0.061 0.000 1.106 160 K HN 0.255 8.625 8.250 0.199 0.000 0.450 161 P HA 0.566 5.323 4.420 0.126 -0.262 0.272 161 P C -0.640 176.714 177.300 0.090 0.000 1.240 161 P CA -0.653 62.510 63.100 0.104 0.000 0.791 161 P CB 0.997 32.756 31.700 0.098 0.000 0.978 162 R N -3.855 116.705 120.500 0.101 0.000 2.626 162 R HA 0.205 4.596 4.340 0.084 0.000 0.274 162 R C -1.528 174.852 176.300 0.132 0.000 1.031 162 R CA -1.523 54.633 56.100 0.094 0.000 0.898 162 R CB 3.111 33.452 30.300 0.069 0.000 1.222 162 R HN 0.273 8.612 8.270 0.116 0.000 0.455 163 L N 2.402 123.719 121.223 0.157 0.000 2.301 163 L HA 0.361 4.925 4.340 0.375 0.000 0.278 163 L C -2.422 174.562 176.870 0.191 0.000 1.022 163 L CA -0.798 54.223 54.840 0.302 0.000 0.854 163 L CB 0.646 42.902 42.059 0.328 0.000 1.226 163 L HN 0.325 8.629 8.230 0.124 0.000 0.429 164 L N 4.711 125.966 121.223 0.053 0.000 2.307 164 L HA 0.458 4.839 4.340 -0.132 -0.121 0.282 164 L C -2.019 174.404 176.870 -0.744 0.000 1.051 164 L CA -1.845 52.876 54.840 -0.197 0.000 0.804 164 L CB 2.269 44.247 42.059 -0.136 0.000 1.197 164 L HN 1.180 9.389 8.230 0.141 0.106 0.431 165 H N 6.846 125.415 119.070 -0.836 0.000 2.495 165 H HA 0.275 3.408 4.556 -2.370 0.000 0.348 165 H C -2.019 172.967 175.328 -0.569 0.000 1.113 165 H CA -1.798 53.527 56.048 -1.206 0.000 1.195 165 H CB 3.981 33.315 29.762 -0.714 0.000 1.521 165 H HN 0.669 8.764 8.280 -0.308 0.000 0.509 166 I N 7.224 127.572 120.570 -0.369 0.000 2.464 166 I HA 0.222 4.174 4.170 -0.364 0.000 0.277 166 I C -2.360 173.570 176.117 -0.312 0.000 1.040 166 I CA -2.305 58.796 61.300 -0.331 0.000 1.153 166 I CB -1.487 36.392 38.000 -0.202 0.000 1.274 166 I HN 0.166 8.294 8.210 -0.138 0.000 0.469 167 S N 3.385 118.790 115.700 -0.492 0.000 2.656 167 S HA 0.247 4.760 4.470 -0.137 -0.125 0.265 167 S C -1.133 173.326 174.600 -0.234 0.000 1.110 167 S CA -0.209 57.836 58.200 -0.258 0.000 0.821 167 S CB 1.952 65.154 63.200 0.004 0.000 1.099 167 S HN 0.519 8.472 8.310 -0.595 0.000 0.471 168 G N -0.786 107.960 108.800 -0.090 0.000 4.300 168 G HA2 -0.076 3.865 3.960 -0.032 0.000 0.230 168 G HA3 -0.076 4.000 3.960 -0.078 -0.163 0.230 168 G C -1.714 173.175 174.900 -0.017 0.000 3.208 168 G CA 0.424 45.491 45.100 -0.054 0.000 0.792 168 G HN 0.210 8.474 8.290 -0.042 0.000 0.307 169 D N -0.279 120.126 120.400 0.008 0.000 3.750 169 D HA -0.529 4.123 4.640 0.021 0.000 0.149 169 D C 0.575 176.874 176.300 -0.002 0.000 0.867 169 D CA 2.834 56.842 54.000 0.012 0.000 1.010 169 D CB -1.204 39.606 40.800 0.018 0.000 0.462 169 D HN 0.021 8.407 8.370 0.026 0.000 0.436 170 K N -0.133 120.265 120.400 -0.003 0.000 2.314 170 K HA -0.148 4.166 4.320 -0.009 0.000 0.198 170 K C 0.833 177.424 176.600 -0.016 0.000 1.045 170 K CA 1.294 57.576 56.287 -0.008 0.000 0.988 170 K CB 0.156 32.654 32.500 -0.004 0.000 0.783 170 K HN -0.023 8.228 8.250 0.002 0.000 0.484 171 N N 0.363 119.052 118.700 -0.018 0.000 3.229 171 N HA 0.051 4.775 4.740 -0.026 0.000 0.275 171 N C -1.873 173.611 175.510 -0.043 0.000 1.225 171 N CA -1.409 51.625 53.050 -0.026 0.000 1.119 171 N CB -0.292 38.183 38.487 -0.021 0.000 1.392 171 N HN -0.325 8.021 8.380 -0.013 0.026 0.520 172 A N 3.425 126.214 122.820 -0.050 0.000 2.511 172 A HA -0.211 4.152 4.320 -0.087 -0.095 0.242 172 A C -1.237 176.289 177.584 -0.096 0.000 1.069 172 A CA 0.873 52.864 52.037 -0.077 0.000 0.763 172 A CB 0.039 18.996 19.000 -0.071 0.000 1.001 172 A HN -0.451 7.634 8.150 -0.041 0.041 0.498 173 K N 2.007 122.322 120.400 -0.142 0.000 2.543 173 K HA 0.318 4.566 4.320 -0.119 0.000 0.255 173 K C -2.688 173.771 176.600 -0.235 0.000 0.934 173 K CA -1.310 54.888 56.287 -0.149 0.000 0.810 173 K CB 3.384 35.814 32.500 -0.116 0.000 1.315 173 K HN 0.092 8.084 8.250 -0.177 0.151 0.433 174 V N 1.714 121.506 119.914 -0.205 0.000 2.962 174 V HA 0.914 4.946 4.120 -0.386 -0.144 0.313 174 V C -1.922 174.064 176.094 -0.179 0.000 1.099 174 V CA -2.448 59.700 62.300 -0.254 0.000 0.971 174 V CB 3.029 34.725 31.823 -0.211 0.000 1.028 174 V HN 0.107 8.206 8.190 -0.151 0.000 0.430 175 A N 5.762 128.476 122.820 -0.176 0.000 2.549 175 A HA 0.257 4.522 4.320 -0.091 0.000 0.291 175 A C -2.831 174.705 177.584 -0.080 0.000 1.034 175 A CA -0.451 51.525 52.037 -0.102 0.000 0.655 175 A CB 2.509 21.467 19.000 -0.071 0.000 1.299 175 A HN 0.459 8.470 8.150 -0.232 0.000 0.427 176 E N 0.055 120.228 120.200 -0.045 0.000 2.415 176 E HA -0.164 4.169 4.350 -0.028 0.000 0.262 176 E C -0.776 175.835 176.600 0.018 0.000 1.038 176 E CA 1.317 57.706 56.400 -0.017 0.000 0.921 176 E CB 0.600 30.299 29.700 -0.003 0.000 0.950 176 E HN 0.163 8.499 8.360 -0.040 0.000 0.438 177 V N 3.067 123.013 119.914 0.053 0.000 3.147 177 V HA 0.552 4.722 4.120 0.084 0.000 0.306 177 V C -3.052 173.111 176.094 0.115 0.000 1.209 177 V CA -4.222 58.140 62.300 0.104 0.000 1.023 177 V CB 2.851 34.779 31.823 0.174 0.000 1.059 177 V HN 0.787 8.922 8.190 0.052 0.086 0.435 178 P HA 0.113 4.575 4.420 0.069 0.000 0.277 178 P C -1.036 176.320 177.300 0.093 0.000 1.276 178 P CA -0.871 62.277 63.100 0.080 0.000 0.788 178 P CB 0.843 32.578 31.700 0.058 0.000 1.114 179 L N -2.123 119.138 121.223 0.062 0.000 2.543 179 L HA -0.115 4.264 4.340 0.064 0.000 0.285 179 L C -0.801 176.078 176.870 0.016 0.000 1.236 179 L CA 1.468 56.334 54.840 0.043 0.000 0.871 179 L CB 0.368 42.437 42.059 0.018 0.000 1.121 179 L HN -0.182 8.078 8.230 0.050 0.000 0.501 180 A N 4.120 126.914 122.820 -0.043 0.000 2.562 180 A HA 0.206 4.486 4.320 -0.068 0.000 0.297 180 A C -1.302 176.126 177.584 -0.261 0.000 1.100 180 A CA -0.688 51.288 52.037 -0.102 0.000 0.914 180 A CB 1.397 20.374 19.000 -0.040 0.000 1.490 180 A HN -0.219 7.895 8.150 -0.061 0.000 0.391 181 T N 1.990 116.405 114.554 -0.232 0.000 2.925 181 T HA -0.146 3.756 4.350 -0.746 0.000 0.245 181 T C 1.895 176.572 174.700 -0.038 0.000 1.025 181 T CA 2.512 64.405 62.100 -0.345 0.000 1.149 181 T CB 0.390 69.113 68.868 -0.241 0.000 0.866 181 T HN 0.272 8.425 8.240 -0.144 0.000 0.437 182 S N 3.094 118.792 115.700 -0.003 0.000 2.345 182 S HA -0.188 4.327 4.470 0.074 0.000 0.220 182 S C 0.786 175.401 174.600 0.025 0.000 1.031 182 S CA 2.062 60.284 58.200 0.036 0.000 0.996 182 S CB -0.290 62.916 63.200 0.010 0.000 0.882 182 S HN 0.079 8.367 8.310 -0.036 0.000 0.445 183 S N -0.213 115.483 115.700 -0.007 0.000 2.660 183 S HA -0.002 4.481 4.470 0.022 0.000 0.223 183 S C 0.164 174.749 174.600 -0.025 0.000 0.963 183 S CA -0.168 58.033 58.200 0.002 0.000 0.932 183 S CB 0.255 63.462 63.200 0.011 0.000 0.775 183 S HN -0.342 7.954 8.310 -0.022 0.000 0.531 184 L N 0.425 121.603 121.223 -0.075 0.000 2.371 184 L HA -0.203 3.922 4.340 -0.358 0.000 0.234 184 L C -0.639 176.241 176.870 0.016 0.000 1.230 184 L CA 1.567 56.308 54.840 -0.164 0.000 0.825 184 L CB 0.827 42.795 42.059 -0.151 0.000 1.157 184 L HN -0.959 7.031 8.230 -0.057 0.206 0.565 185 N N -2.586 116.169 118.700 0.092 0.000 2.725 185 N HA 0.012 4.840 4.740 0.147 0.000 0.248 185 N C -1.203 174.465 175.510 0.262 0.000 1.402 185 N CA -1.071 52.081 53.050 0.170 0.000 0.766 185 N CB -0.518 38.065 38.487 0.160 0.000 1.223 185 N HN 0.087 8.518 8.380 0.085 0.000 0.515 186 S N 2.185 118.066 115.700 0.303 0.000 2.558 186 S HA -0.389 4.423 4.470 0.571 0.000 0.288 186 S C 1.009 175.739 174.600 0.216 0.000 1.318 186 S CA 2.455 60.877 58.200 0.370 0.000 1.056 186 S CB 0.104 63.495 63.200 0.317 0.000 0.853 186 S HN -0.069 8.399 8.310 0.263 0.000 0.505 187 G N 6.230 115.129 108.800 0.164 0.000 2.313 187 G HA2 -0.406 3.730 3.960 0.082 0.000 0.215 187 G HA3 -0.406 3.615 3.960 0.101 0.000 0.215 187 G C -1.503 173.424 174.900 0.045 0.000 1.023 187 G CA -0.068 45.088 45.100 0.093 0.000 0.626 187 G HN 0.619 9.011 8.290 0.171 0.000 0.503 188 D N 1.065 121.507 120.400 0.069 0.000 2.442 188 D HA 0.677 5.387 4.640 0.003 -0.068 0.254 188 D C -0.356 175.915 176.300 -0.049 0.000 1.069 188 D CA -1.682 52.345 54.000 0.044 0.000 1.017 188 D CB 2.445 43.331 40.800 0.144 0.000 1.172 188 D HN -0.178 8.204 8.370 0.131 0.067 0.561 189 c N -1.870 116.685 118.600 -0.074 0.000 2.463 189 c HA 0.081 4.445 4.570 -0.317 0.015 0.380 189 c C -1.093 172.950 174.090 -0.077 0.000 1.264 189 c CA 1.342 57.569 56.329 -0.171 0.000 2.161 189 c CB -0.331 42.083 42.510 -0.159 0.000 2.515 189 c HN 0.078 8.275 8.230 -0.054 0.000 0.565 190 F N 3.060 122.847 119.950 -0.271 0.000 2.603 190 F HA 0.227 4.761 4.527 0.010 0.000 0.317 190 F C -2.416 173.276 175.800 -0.181 0.000 1.066 190 F CA -1.061 56.862 58.000 -0.128 0.000 0.941 190 F CB 5.130 44.091 39.000 -0.065 0.000 1.291 190 F HN 0.433 8.620 8.300 -0.269 -0.048 0.472 191 L N 3.384 124.639 121.223 0.054 0.000 2.482 191 L HA 0.500 5.016 4.340 -0.013 -0.183 0.269 191 L C -2.729 174.225 176.870 0.139 0.000 0.967 191 L CA -0.634 54.220 54.840 0.023 0.000 0.851 191 L CB 4.116 46.126 42.059 -0.082 0.000 1.242 191 L HN 0.895 8.889 8.230 -0.242 0.091 0.404 192 L N 3.389 124.666 121.223 0.089 0.000 2.317 192 L HA 1.002 5.628 4.340 0.179 -0.179 0.281 192 L C -1.998 174.927 176.870 0.091 0.000 1.024 192 L CA -2.037 52.880 54.840 0.129 0.000 0.810 192 L CB 3.034 45.162 42.059 0.115 0.000 1.240 192 L HN 0.513 8.627 8.230 -0.000 0.116 0.427 193 D N 3.596 124.048 120.400 0.086 0.000 2.217 193 D HA 0.272 4.916 4.640 0.007 0.000 0.243 193 D C -1.946 174.409 176.300 0.092 0.000 1.054 193 D CA -0.832 53.198 54.000 0.050 0.000 0.838 193 D CB 3.599 44.418 40.800 0.032 0.000 1.162 193 D HN 0.314 8.633 8.370 0.103 0.112 0.472 194 A N 5.457 128.327 122.820 0.082 0.000 2.605 194 A HA 0.511 4.934 4.320 0.172 0.000 0.293 194 A C -0.555 177.103 177.584 0.124 0.000 1.216 194 A CA -1.379 50.748 52.037 0.150 0.000 0.742 194 A CB 1.017 20.148 19.000 0.218 0.000 1.170 194 A HN 0.556 8.717 8.150 0.018 0.000 0.443 195 G N 4.707 113.608 108.800 0.168 0.000 2.704 195 G HA2 -0.506 3.485 3.960 0.051 0.000 0.344 195 G HA3 -0.506 3.371 3.960 -0.138 0.000 0.344 195 G C -0.157 174.684 174.900 -0.100 0.000 1.200 195 G CA 1.917 47.023 45.100 0.010 0.000 0.962 195 G HN 0.198 8.617 8.290 0.215 0.000 0.552 196 L N 3.018 124.145 121.223 -0.161 0.000 2.416 196 L HA 0.184 4.455 4.340 -0.114 0.000 0.216 196 L C 0.115 176.922 176.870 -0.104 0.000 1.098 196 L CA 0.467 55.230 54.840 -0.128 0.000 0.840 196 L CB 0.596 42.570 42.059 -0.143 0.000 0.981 196 L HN -0.038 8.064 8.230 -0.212 0.000 0.462 197 T N 0.286 114.781 114.554 -0.097 0.000 2.902 197 T HA 0.351 4.827 4.350 -0.179 -0.234 0.280 197 T C -1.182 173.362 174.700 -0.260 0.000 0.992 197 T CA 0.577 62.569 62.100 -0.181 0.000 1.015 197 T CB 1.396 70.172 68.868 -0.154 0.000 1.044 197 T HN -0.255 7.948 8.240 -0.062 0.000 0.520 198 I N -0.466 119.815 120.570 -0.481 0.000 2.743 198 I HA 0.268 4.417 4.170 -0.259 -0.134 0.292 198 I C -2.286 173.473 176.117 -0.597 0.000 1.343 198 I CA 0.304 61.369 61.300 -0.391 0.000 1.038 198 I CB 4.840 42.736 38.000 -0.174 0.000 1.311 198 I HN -0.168 7.909 8.210 -0.579 -0.214 0.426 199 Y N 3.757 124.045 120.300 -0.020 0.000 2.447 199 Y HA 0.365 5.147 4.550 0.135 -0.151 0.325 199 Y C -0.824 174.974 175.900 -0.170 0.000 0.976 199 Y CA -1.937 56.148 58.100 -0.024 0.000 1.280 199 Y CB 0.968 39.367 38.460 -0.100 0.000 1.104 199 Y HN 0.758 9.016 8.280 -0.037 0.000 0.486 200 Q N 5.412 125.201 119.800 -0.018 0.000 2.613 200 Q HA -0.027 4.369 4.340 -0.105 -0.118 0.228 200 Q C -0.839 174.933 176.000 -0.379 0.000 1.318 200 Q CA -0.817 54.907 55.803 -0.133 0.000 0.907 200 Q CB -0.173 28.512 28.738 -0.088 0.000 1.593 200 Q HN 0.374 8.580 8.270 0.060 0.099 0.559 201 F N 8.978 128.599 119.950 -0.548 0.000 2.613 201 F HA 0.010 3.605 4.527 -1.553 0.000 0.341 201 F C -1.483 174.111 175.800 -0.343 0.000 1.288 201 F CA -2.162 55.376 58.000 -0.771 0.000 1.103 201 F CB -0.837 37.796 39.000 -0.611 0.000 1.423 201 F HN 0.233 8.345 8.300 -0.234 0.046 0.651 202 N N 7.781 125.886 118.700 -0.992 0.000 2.525 202 N HA -0.054 4.329 4.740 -0.560 0.021 0.271 202 N C -1.025 173.841 175.510 -1.073 0.000 1.194 202 N CA 0.154 52.763 53.050 -0.735 0.000 0.964 202 N CB 1.477 39.758 38.487 -0.344 0.000 1.126 202 N HN 0.110 7.851 8.380 -0.937 0.077 0.452 203 G N -0.485 107.914 108.800 -0.669 0.000 2.415 203 G HA2 0.338 4.378 3.960 -0.355 0.000 0.317 203 G HA3 0.338 4.306 3.960 -0.217 -0.138 0.317 203 G C -0.200 174.650 174.900 -0.082 0.000 1.152 203 G CA -1.122 43.766 45.100 -0.355 0.000 0.956 203 G HN -0.020 7.970 8.290 -0.441 0.035 0.458 204 S N 5.585 121.301 115.700 0.026 0.000 2.493 204 S HA -0.287 4.219 4.470 0.030 -0.018 0.243 204 S C 0.604 175.233 174.600 0.049 0.000 0.991 204 S CA 1.969 60.200 58.200 0.052 0.000 0.957 204 S CB -0.009 63.250 63.200 0.099 0.000 0.756 204 S HN 0.112 8.333 8.310 0.093 0.145 0.521 205 K N -1.904 118.532 120.400 0.060 0.000 2.525 205 K HA -0.060 4.292 4.320 0.053 0.000 0.192 205 K C -0.472 176.151 176.600 0.039 0.000 1.029 205 K CA 0.684 57.005 56.287 0.056 0.000 1.029 205 K CB 0.169 32.713 32.500 0.073 0.000 0.814 205 K HN 0.161 8.393 8.250 0.073 0.062 0.503 206 S N -1.438 114.277 115.700 0.024 0.000 2.798 206 S HA 0.179 4.661 4.470 0.020 0.000 0.312 206 S C -1.463 173.139 174.600 0.003 0.000 1.122 206 S CA -1.487 56.721 58.200 0.013 0.000 0.949 206 S CB 2.969 66.175 63.200 0.010 0.000 1.235 206 S HN -0.444 7.695 8.310 0.015 0.180 0.552 207 S N -1.563 114.135 115.700 -0.003 0.000 2.894 207 S HA 0.496 4.965 4.470 -0.001 0.000 0.298 207 S C -1.223 173.367 174.600 -0.016 0.000 1.054 207 S CA -2.071 56.125 58.200 -0.005 0.000 0.903 207 S CB -0.474 62.726 63.200 0.000 0.000 1.356 207 S HN -0.309 8.152 8.310 -0.003 -0.153 0.626 208 P HA -0.180 4.228 4.420 -0.020 0.000 0.228 208 P C 0.712 177.996 177.300 -0.028 0.000 1.151 208 P CA 2.055 65.144 63.100 -0.019 0.000 0.770 208 P CB -0.244 31.448 31.700 -0.013 0.000 0.786 209 Q N -0.888 118.894 119.800 -0.029 0.000 1.916 209 Q HA -0.346 3.971 4.340 -0.038 0.000 0.203 209 Q C 1.886 177.852 176.000 -0.056 0.000 0.983 209 Q CA 3.250 59.029 55.803 -0.039 0.000 0.846 209 Q CB -1.046 27.671 28.738 -0.036 0.000 0.909 209 Q HN 0.282 8.482 8.270 -0.022 0.057 0.427 210 E N -1.355 118.808 120.200 -0.063 0.000 2.150 210 E HA -0.357 3.927 4.350 -0.110 0.000 0.193 210 E C 1.972 178.524 176.600 -0.080 0.000 0.985 210 E CA 2.865 59.213 56.400 -0.087 0.000 0.814 210 E CB -1.530 28.121 29.700 -0.081 0.000 0.752 210 E HN 0.309 8.639 8.360 -0.050 0.000 0.466 211 K N 0.482 120.845 120.400 -0.062 0.000 2.057 211 K HA -0.340 3.938 4.320 -0.068 0.000 0.207 211 K C 2.172 178.742 176.600 -0.051 0.000 1.049 211 K CA 3.563 59.817 56.287 -0.056 0.000 0.931 211 K CB -0.120 32.357 32.500 -0.037 0.000 0.714 211 K HN -0.028 8.175 8.250 -0.051 0.017 0.440 212 N N -0.700 117.972 118.700 -0.046 0.000 2.109 212 N HA -0.220 4.499 4.740 -0.035 0.000 0.188 212 N C 2.175 177.654 175.510 -0.053 0.000 1.034 212 N CA 2.822 55.847 53.050 -0.042 0.000 0.846 212 N CB -0.296 38.169 38.487 -0.036 0.000 1.010 212 N HN -0.328 7.906 8.380 -0.044 0.119 0.425 213 K N 0.245 120.606 120.400 -0.065 0.000 2.074 213 K HA -0.312 3.966 4.320 -0.070 0.000 0.209 213 K C 2.173 178.720 176.600 -0.088 0.000 1.048 213 K CA 2.724 58.963 56.287 -0.079 0.000 0.926 213 K CB -0.358 32.083 32.500 -0.099 0.000 0.713 213 K HN -0.104 8.108 8.250 -0.064 0.000 0.444 214 A N -2.060 120.703 122.820 -0.095 0.000 1.855 214 A HA -0.296 3.954 4.320 -0.117 0.000 0.215 214 A C 1.146 178.685 177.584 -0.076 0.000 1.191 214 A CA 3.193 55.169 52.037 -0.102 0.000 0.613 214 A CB -0.674 18.258 19.000 -0.114 0.000 0.829 214 A HN 0.593 8.551 8.150 -0.092 0.136 0.442 215 A N -1.218 121.566 122.820 -0.060 0.000 1.948 215 A HA -0.387 3.911 4.320 -0.037 0.000 0.220 215 A C 2.026 179.585 177.584 -0.041 0.000 1.177 215 A CA 2.912 54.924 52.037 -0.042 0.000 0.636 215 A CB -0.899 18.082 19.000 -0.032 0.000 0.815 215 A HN 0.189 8.189 8.150 -0.061 0.113 0.449 216 E N -1.151 119.021 120.200 -0.047 0.000 2.047 216 E HA -0.281 4.047 4.350 -0.036 0.000 0.191 216 E C 2.291 178.862 176.600 -0.048 0.000 0.987 216 E CA 3.102 59.475 56.400 -0.044 0.000 0.799 216 E CB 0.184 29.856 29.700 -0.047 0.000 0.752 216 E HN -0.089 8.036 8.360 -0.053 0.204 0.449 217 V N 0.308 120.185 119.914 -0.061 0.000 2.261 217 V HA -0.441 3.644 4.120 -0.059 0.000 0.246 217 V C 2.131 178.192 176.094 -0.055 0.000 1.047 217 V CA 3.692 65.953 62.300 -0.064 0.000 1.015 217 V CB -0.861 30.910 31.823 -0.087 0.000 0.642 217 V HN 0.037 8.003 8.190 -0.069 0.182 0.446 218 A N -1.573 121.214 122.820 -0.054 0.000 1.978 218 A HA -0.365 3.927 4.320 -0.046 0.000 0.220 218 A C 2.240 179.803 177.584 -0.035 0.000 1.170 218 A CA 3.133 55.143 52.037 -0.044 0.000 0.636 218 A CB -0.727 18.250 19.000 -0.038 0.000 0.810 218 A HN 0.646 8.650 8.150 -0.061 0.109 0.448 219 R N -1.010 119.470 120.500 -0.033 0.000 2.062 219 R HA -0.341 3.985 4.340 -0.023 0.000 0.231 219 R C 2.068 178.351 176.300 -0.027 0.000 1.136 219 R CA 3.208 59.291 56.100 -0.027 0.000 0.948 219 R CB -0.055 30.229 30.300 -0.026 0.000 0.845 219 R HN -0.242 7.883 8.270 -0.038 0.122 0.430 220 A N -0.549 122.253 122.820 -0.030 0.000 1.908 220 A HA -0.248 4.057 4.320 -0.025 0.000 0.218 220 A C 2.458 180.025 177.584 -0.028 0.000 1.181 220 A CA 3.097 55.117 52.037 -0.028 0.000 0.627 220 A CB -0.727 18.254 19.000 -0.032 0.000 0.818 220 A HN -0.043 8.087 8.150 -0.034 0.000 0.445 221 I N -3.153 117.398 120.570 -0.031 0.000 2.439 221 I HA -0.459 3.694 4.170 -0.029 0.000 0.251 221 I C 1.593 177.693 176.117 -0.029 0.000 1.139 221 I CA 3.735 65.017 61.300 -0.031 0.000 1.438 221 I CB -0.457 37.522 38.000 -0.036 0.000 1.085 221 I HN -0.071 8.111 8.210 -0.035 0.007 0.427 222 D N 1.229 121.613 120.400 -0.027 0.000 2.117 222 D HA -0.327 4.298 4.640 -0.026 0.000 0.198 222 D C 1.890 178.177 176.300 -0.021 0.000 0.982 222 D CA 3.313 57.299 54.000 -0.024 0.000 0.828 222 D CB -0.205 40.583 40.800 -0.020 0.000 0.967 222 D HN 0.025 8.142 8.370 -0.028 0.237 0.464 223 A N -1.505 121.303 122.820 -0.020 0.000 2.016 223 A HA -0.162 4.148 4.320 -0.017 0.000 0.217 223 A C 1.523 179.096 177.584 -0.018 0.000 1.162 223 A CA 2.674 54.700 52.037 -0.018 0.000 0.662 223 A CB -0.350 18.640 19.000 -0.017 0.000 0.812 223 A HN 0.044 8.181 8.150 -0.022 0.000 0.450 224 E N -2.205 117.983 120.200 -0.020 0.000 2.051 224 E HA -0.246 4.093 4.350 -0.018 0.000 0.189 224 E C 2.131 178.718 176.600 -0.021 0.000 0.979 224 E CA 2.485 58.873 56.400 -0.020 0.000 0.803 224 E CB 0.152 29.840 29.700 -0.021 0.000 0.761 224 E HN -0.354 7.869 8.360 -0.022 0.123 0.451 225 R N -5.306 115.179 120.500 -0.024 0.000 2.254 225 R HA 0.075 4.399 4.340 -0.026 0.000 0.195 225 R C 0.098 176.383 176.300 -0.025 0.000 0.957 225 R CA -0.119 55.965 56.100 -0.027 0.000 1.024 225 R CB 0.889 31.169 30.300 -0.033 0.000 0.952 225 R HN -0.038 8.108 8.270 -0.025 0.109 0.484 226 K N -4.197 116.189 120.400 -0.023 0.000 3.192 226 K HA -0.252 4.124 4.320 -0.018 -0.067 0.278 226 K C -0.432 176.155 176.600 -0.021 0.000 1.164 226 K CA 0.226 56.501 56.287 -0.020 0.000 0.816 226 K CB -3.276 29.213 32.500 -0.018 0.000 1.256 226 K HN 0.280 8.423 8.250 -0.022 0.094 0.497 227 G N -5.083 103.702 108.800 -0.025 0.000 2.196 227 G HA2 -0.439 3.504 3.960 -0.029 0.000 0.268 227 G HA3 -0.439 3.508 3.960 -0.021 0.000 0.268 227 G C 0.288 175.170 174.900 -0.031 0.000 0.975 227 G CA 1.051 46.135 45.100 -0.026 0.000 0.648 227 G HN -0.334 7.925 8.290 -0.026 0.015 0.538 228 L N -0.076 121.128 121.223 -0.032 0.000 1.997 228 L HA -0.108 4.214 4.340 -0.030 0.000 0.216 228 L C -1.004 175.840 176.870 -0.044 0.000 1.074 228 L CA 3.177 57.996 54.840 -0.035 0.000 0.763 228 L CB -1.275 40.763 42.059 -0.036 0.000 0.890 228 L HN -0.368 7.641 8.230 -0.029 0.204 0.434 229 P HA -0.003 4.365 4.420 -0.071 0.009 0.276 229 P C -1.915 175.344 177.300 -0.069 0.000 1.261 229 P CA -1.024 62.036 63.100 -0.067 0.000 0.800 229 P CB 0.825 32.481 31.700 -0.072 0.000 1.066 230 K N 0.289 120.637 120.400 -0.086 0.000 2.201 230 K HA 0.062 4.343 4.320 -0.065 0.000 0.278 230 K C -1.395 175.123 176.600 -0.138 0.000 1.027 230 K CA -0.409 55.823 56.287 -0.092 0.000 0.909 230 K CB 0.866 33.313 32.500 -0.088 0.000 1.062 230 K HN 0.320 8.407 8.250 -0.093 0.107 0.465 231 V N 2.797 122.650 119.914 -0.101 0.000 2.864 231 V HA 0.658 4.872 4.120 -0.187 -0.206 0.314 231 V C -0.317 175.757 176.094 -0.033 0.000 1.073 231 V CA -3.393 58.845 62.300 -0.103 0.000 0.956 231 V CB 2.922 34.714 31.823 -0.052 0.000 1.023 231 V HN 0.202 8.354 8.190 -0.063 0.000 0.435 232 E N 5.522 125.743 120.200 0.034 0.000 2.373 232 E HA 0.307 4.777 4.350 0.200 0.000 0.251 232 E C -1.774 175.139 176.600 0.522 0.000 0.923 232 E CA -2.030 54.540 56.400 0.283 0.000 0.798 232 E CB 0.484 30.448 29.700 0.439 0.000 1.303 232 E HN 0.349 8.692 8.360 -0.028 0.000 0.412 233 V N -1.136 119.036 119.914 0.430 0.000 2.483 233 V HA 0.769 5.186 4.120 0.127 -0.220 0.295 233 V C -0.831 175.628 176.094 0.609 0.000 1.035 233 V CA -2.745 59.752 62.300 0.328 0.000 0.896 233 V CB 2.258 34.155 31.823 0.122 0.000 0.986 233 V HN 0.113 8.483 8.190 0.299 0.000 0.447 234 F N 0.802 120.811 119.950 0.098 0.000 2.775 234 F HA 0.205 4.781 4.527 0.081 0.000 0.339 234 F C -1.643 174.204 175.800 0.078 0.000 1.159 234 F CA -0.869 57.201 58.000 0.117 0.000 1.145 234 F CB 0.841 39.957 39.000 0.193 0.000 1.408 234 F HN 0.326 8.452 8.300 -0.290 0.000 0.597 235 c N 5.480 124.118 118.600 0.062 0.000 2.298 235 c HA 0.097 4.622 4.570 -0.289 -0.128 0.451 235 c C -1.007 173.131 174.090 0.080 0.000 1.028 235 c CA 0.060 56.343 56.329 -0.076 0.000 1.324 235 c CB -1.827 40.635 42.510 -0.080 0.000 1.534 235 c HN 0.644 8.948 8.230 0.124 0.000 0.528 236 E N 5.738 126.075 120.200 0.229 0.000 2.232 236 E HA 0.181 4.700 4.350 0.282 0.000 0.265 236 E C -0.340 176.522 176.600 0.437 0.000 1.001 236 E CA -0.769 55.873 56.400 0.403 0.000 0.870 236 E CB 2.370 32.463 29.700 0.655 0.000 1.175 236 E HN 0.390 8.768 8.360 0.191 0.096 0.407 237 T N -2.441 112.304 114.554 0.318 0.000 3.467 237 T HA 0.066 4.752 4.350 0.383 -0.107 0.258 237 T C -0.412 174.388 174.700 0.167 0.000 0.999 237 T CA 0.648 62.909 62.100 0.268 0.000 1.148 237 T CB 1.400 70.368 68.868 0.167 0.000 1.186 237 T HN 0.225 8.616 8.240 0.253 0.000 0.401 238 D N 3.178 123.644 120.400 0.111 0.000 2.424 238 D HA -0.102 4.552 4.640 0.024 0.000 0.244 238 D C 0.277 176.593 176.300 0.028 0.000 1.134 238 D CA 1.069 55.098 54.000 0.048 0.000 0.881 238 D CB -0.149 40.674 40.800 0.038 0.000 1.191 238 D HN -0.331 8.116 8.370 0.116 -0.007 0.445 239 S N -0.286 115.389 115.700 -0.041 0.000 3.319 239 S HA -0.289 4.096 4.470 -0.142 0.000 0.319 239 S C 0.258 174.813 174.600 -0.075 0.000 1.236 239 S CA 1.127 59.279 58.200 -0.081 0.000 0.964 239 S CB -0.319 62.861 63.200 -0.035 0.000 1.040 239 S HN 0.292 8.565 8.310 -0.061 0.000 0.620 240 D N -2.154 118.222 120.400 -0.041 0.000 2.370 240 D HA -0.122 4.647 4.640 0.215 0.000 0.256 240 D C -1.220 174.886 176.300 -0.323 0.000 1.197 240 D CA 0.914 54.925 54.000 0.019 0.000 0.922 240 D CB -0.898 40.077 40.800 0.292 0.000 0.911 240 D HN 0.006 8.232 8.370 -0.021 0.131 0.517 241 I N -0.771 119.495 120.570 -0.507 0.000 2.750 241 I HA 0.173 3.398 4.170 -1.574 0.000 0.279 241 I C -2.405 173.406 176.117 -0.511 0.000 1.206 241 I CA -3.361 57.222 61.300 -1.194 0.000 1.101 241 I CB 1.472 38.436 38.000 -1.726 0.000 1.431 241 I HN -0.739 7.100 8.210 -0.365 0.152 0.551 242 P HA 0.172 4.579 4.420 -0.021 0.000 0.276 242 P C 0.349 177.725 177.300 0.128 0.000 1.264 242 P CA -0.906 62.239 63.100 0.074 0.000 0.769 242 P CB 0.390 32.183 31.700 0.156 0.000 0.840 243 A N 6.966 129.789 122.820 0.005 0.000 2.023 243 A HA -0.478 3.844 4.320 0.004 0.000 0.223 243 A C 2.190 179.796 177.584 0.035 0.000 1.180 243 A CA 3.228 55.272 52.037 0.011 0.000 0.659 243 A CB -0.620 18.368 19.000 -0.020 0.000 0.817 243 A HN 0.695 8.817 8.150 -0.047 0.000 0.466 244 E N -1.679 118.542 120.200 0.033 0.000 2.023 244 E HA -0.276 4.071 4.350 -0.006 0.000 0.196 244 E C 2.165 178.705 176.600 -0.100 0.000 1.003 244 E CA 3.140 59.530 56.400 -0.017 0.000 0.809 244 E CB -0.330 29.361 29.700 -0.015 0.000 0.755 244 E HN 0.211 8.562 8.360 0.043 0.035 0.449 245 F N 0.615 120.379 119.950 -0.309 0.000 2.128 245 F HA -0.208 3.825 4.527 -0.824 0.000 0.295 245 F C 1.335 176.849 175.800 -0.477 0.000 1.100 245 F CA 1.639 59.297 58.000 -0.571 0.000 1.260 245 F CB -0.522 38.169 39.000 -0.516 0.000 1.009 245 F HN -0.565 7.791 8.300 0.094 0.000 0.476 246 W N -1.913 118.918 121.300 -0.783 0.000 2.425 246 W HA -0.378 3.593 4.660 -1.147 0.000 0.277 246 W C 2.316 178.598 176.519 -0.394 0.000 1.231 246 W CA 3.795 60.659 57.345 -0.801 0.000 1.248 246 W CB -0.315 28.766 29.460 -0.632 0.000 1.117 246 W HN -0.269 7.875 8.180 -0.061 0.000 0.568 247 K N -0.020 120.333 120.400 -0.078 0.000 2.044 247 K HA -0.206 4.194 4.320 -0.033 -0.100 0.204 247 K C 1.471 178.039 176.600 -0.053 0.000 1.049 247 K CA 2.777 59.037 56.287 -0.045 0.000 0.945 247 K CB -0.222 32.268 32.500 -0.017 0.000 0.724 247 K HN -0.214 7.785 8.250 -0.056 0.218 0.440 248 L N -0.539 120.655 121.223 -0.048 0.000 2.043 248 L HA -0.320 4.044 4.340 0.040 0.000 0.212 248 L C 1.733 178.613 176.870 0.018 0.000 1.075 248 L CA 3.123 57.975 54.840 0.020 0.000 0.752 248 L CB 0.537 42.639 42.059 0.072 0.000 0.891 248 L HN -0.125 7.885 8.230 -0.072 0.176 0.432 249 L N -5.839 115.361 121.223 -0.038 0.000 2.537 249 L HA 0.318 4.660 4.340 0.004 0.000 0.224 249 L C 1.172 177.970 176.870 -0.120 0.000 1.065 249 L CA 0.904 55.718 54.840 -0.044 0.000 0.860 249 L CB 1.353 43.424 42.059 0.020 0.000 1.086 249 L HN -0.185 7.973 8.230 -0.112 0.005 0.482 250 G N -1.683 107.002 108.800 -0.192 0.000 2.720 250 G HA2 0.023 3.922 3.960 -0.101 0.000 0.204 250 G HA3 0.023 3.899 3.960 -0.129 0.006 0.204 250 G C 0.112 174.978 174.900 -0.057 0.000 1.113 250 G CA -0.247 44.779 45.100 -0.123 0.000 0.805 250 G HN -0.230 7.791 8.290 -0.259 0.114 0.536 251 G N 0.000 108.771 108.800 -0.048 0.000 5.446 251 G HA2 0.000 nan 3.960 nan 0.000 0.244 251 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 251 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 251 G HN 0.000 8.091 8.290 -0.068 0.159 0.925