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 1a1e_1_B DATA FIRST_RESID 146 DATA SEQUENCE IQAEEWYFGK ITRRESERLL LNAENPRGTF LVRESETTKG AYCLSVSDFD DATA SEQUENCE NAKGLNVKHY KIRKLDSGGF YITSRTQFNS LQQLVAYYSK HADGLCHRLT DATA SEQUENCE TVCP 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 146 I HA 0.000 nan 4.170 nan 0.000 0.288 146 I C 0.000 175.898 176.117 -0.365 0.000 1.063 146 I CA 0.000 61.053 61.300 -0.412 0.000 1.566 146 I CB 0.000 37.649 38.000 -0.585 0.000 1.214 147 Q N 2.546 122.239 119.800 -0.177 0.000 2.308 147 Q HA -0.144 nan 4.340 nan 0.000 0.209 147 Q C 0.373 176.357 176.000 -0.026 0.000 0.985 147 Q CA 2.461 58.270 55.803 0.009 0.000 0.881 147 Q CB -1.005 27.742 28.738 0.015 0.000 0.917 147 Q HN 0.181 8.355 8.270 -0.160 0.000 0.443 148 A N -2.847 119.904 122.820 -0.114 0.000 2.577 148 A HA 0.159 nan 4.320 nan 0.000 0.280 148 A C -0.914 176.528 177.584 -0.237 0.000 1.331 148 A CA -0.440 51.509 52.037 -0.146 0.000 0.935 148 A CB 0.297 19.228 19.000 -0.115 0.000 1.082 148 A HN -0.258 7.758 8.150 -0.135 0.053 0.525 149 E N -0.047 119.936 120.200 -0.363 0.000 2.249 149 E HA 0.132 nan 4.350 nan 0.000 0.280 149 E C 1.055 177.315 176.600 -0.566 0.000 1.016 149 E CA -0.812 55.194 56.400 -0.657 0.000 0.830 149 E CB 1.061 29.946 29.700 -1.358 0.000 1.081 149 E HN -0.549 7.555 8.360 -0.303 0.074 0.395 150 E N 5.659 125.576 120.200 -0.471 0.000 2.118 150 E HA -0.252 nan 4.350 nan 0.000 0.195 150 E C 0.394 176.944 176.600 -0.083 0.000 0.992 150 E CA 2.872 59.132 56.400 -0.233 0.000 0.804 150 E CB -0.397 29.244 29.700 -0.098 0.000 0.741 150 E HN 0.666 8.751 8.360 -0.458 0.000 0.458 151 W N -6.967 114.410 121.300 0.128 0.000 3.047 151 W HA -0.022 nan 4.660 nan 0.000 0.250 151 W C -0.731 176.020 176.519 0.388 0.000 1.314 151 W CA -1.875 55.586 57.345 0.195 0.000 1.540 151 W CB -0.090 29.473 29.460 0.172 0.000 1.127 151 W HN -0.575 7.166 8.180 -0.704 0.017 0.679 152 Y N 2.007 122.476 120.300 0.283 0.000 2.504 152 Y HA -0.133 nan 4.550 nan 0.000 0.351 152 Y C -1.336 174.741 175.900 0.294 0.000 0.988 152 Y CA 0.447 58.750 58.100 0.337 0.000 1.239 152 Y CB -0.516 37.929 38.460 -0.025 0.000 1.128 152 Y HN -0.717 7.499 8.280 -0.016 0.054 0.525 153 F N 7.846 127.609 119.950 -0.312 0.000 2.692 153 F HA 0.021 nan 4.527 nan 0.000 0.303 153 F C 0.048 175.620 175.800 -0.381 0.000 1.114 153 F CA -0.827 57.019 58.000 -0.257 0.000 1.361 153 F CB 0.039 38.967 39.000 -0.120 0.000 1.063 153 F HN 0.608 9.070 8.300 0.271 0.000 0.550 154 G N -1.549 106.809 108.800 -0.738 0.000 2.564 154 G HA2 -0.450 nan 3.960 nan 0.000 0.273 154 G HA3 -0.450 nan 3.960 nan 0.000 0.273 154 G C -1.348 173.476 174.900 -0.127 0.000 1.242 154 G CA -0.323 44.535 45.100 -0.404 0.000 0.951 154 G HN -0.626 6.575 8.290 -1.708 0.065 0.564 155 K N 2.176 122.578 120.400 0.003 0.000 2.751 155 K HA 0.168 nan 4.320 nan 0.000 0.252 155 K C -0.401 176.213 176.600 0.023 0.000 1.277 155 K CA -1.088 55.215 56.287 0.027 0.000 1.226 155 K CB -1.891 30.636 32.500 0.046 0.000 1.658 155 K HN 0.085 8.353 8.250 0.030 0.000 0.303 156 I N -2.278 118.308 120.570 0.028 0.000 2.834 156 I HA 0.414 nan 4.170 nan 0.000 0.305 156 I C -0.187 175.941 176.117 0.018 0.000 1.008 156 I CA -1.417 59.907 61.300 0.038 0.000 1.273 156 I CB 1.748 39.794 38.000 0.076 0.000 1.432 156 I HN -0.555 7.606 8.210 0.022 0.062 0.557 157 T N -3.781 110.778 114.554 0.009 0.000 2.824 157 T HA 0.244 nan 4.350 nan 0.000 0.277 157 T C 1.040 175.725 174.700 -0.025 0.000 0.975 157 T CA -1.504 60.588 62.100 -0.013 0.000 0.966 157 T CB 2.324 71.183 68.868 -0.014 0.000 1.054 157 T HN -0.194 8.055 8.240 0.015 0.000 0.533 158 R N 2.042 122.501 120.500 -0.069 0.000 2.096 158 R HA -0.365 nan 4.340 nan 0.000 0.235 158 R C 1.904 178.173 176.300 -0.052 0.000 1.127 158 R CA 3.834 59.859 56.100 -0.125 0.000 0.968 158 R CB 0.024 30.169 30.300 -0.258 0.000 0.861 158 R HN 0.549 9.156 8.270 -0.076 -0.383 0.440 159 R N -1.779 118.699 120.500 -0.037 0.000 2.066 159 R HA -0.289 nan 4.340 nan 0.000 0.232 159 R C 2.272 178.576 176.300 0.006 0.000 1.131 159 R CA 3.037 59.130 56.100 -0.011 0.000 0.955 159 R CB -1.055 29.237 30.300 -0.012 0.000 0.851 159 R HN -0.179 8.064 8.270 -0.045 0.000 0.432 160 E N 0.227 120.431 120.200 0.007 0.000 2.049 160 E HA -0.343 nan 4.350 nan 0.000 0.198 160 E C 2.675 179.283 176.600 0.014 0.000 1.007 160 E CA 2.702 59.113 56.400 0.017 0.000 0.809 160 E CB -0.735 28.981 29.700 0.027 0.000 0.749 160 E HN -0.109 8.251 8.360 0.000 0.000 0.450 161 S N -1.122 114.584 115.700 0.010 0.000 2.399 161 S HA -0.300 nan 4.470 nan 0.000 0.231 161 S C 2.512 177.117 174.600 0.008 0.000 1.022 161 S CA 3.864 62.055 58.200 -0.016 0.000 0.983 161 S CB -0.651 62.560 63.200 0.019 0.000 0.803 161 S HN 0.034 8.353 8.310 0.015 0.000 0.480 162 E N 2.342 122.575 120.200 0.055 0.000 2.216 162 E HA -0.228 nan 4.350 nan 0.000 0.192 162 E C 2.344 178.952 176.600 0.014 0.000 0.988 162 E CA 2.711 59.141 56.400 0.049 0.000 0.834 162 E CB -0.253 29.494 29.700 0.080 0.000 0.772 162 E HN -0.434 7.849 8.360 0.060 0.112 0.479 163 R N -0.291 120.215 120.500 0.011 0.000 2.062 163 R HA -0.223 nan 4.340 nan 0.000 0.229 163 R C 2.483 178.784 176.300 0.001 0.000 1.128 163 R CA 3.015 59.120 56.100 0.008 0.000 0.960 163 R CB 0.014 30.321 30.300 0.012 0.000 0.855 163 R HN -0.040 8.131 8.270 0.015 0.108 0.432 164 L N -1.705 119.514 121.223 -0.007 0.000 2.083 164 L HA -0.311 nan 4.340 nan 0.000 0.209 164 L C 1.793 178.637 176.870 -0.043 0.000 1.083 164 L CA 2.804 57.634 54.840 -0.016 0.000 0.752 164 L CB 0.152 42.189 42.059 -0.037 0.000 0.899 164 L HN 0.124 8.245 8.230 -0.006 0.106 0.433 165 L N -3.739 117.447 121.223 -0.062 0.000 2.209 165 L HA -0.129 nan 4.340 nan 0.000 0.207 165 L C 0.402 177.256 176.870 -0.027 0.000 1.094 165 L CA 1.322 56.125 54.840 -0.061 0.000 0.790 165 L CB 0.854 42.865 42.059 -0.079 0.000 0.932 165 L HN -0.596 7.599 8.230 -0.058 0.000 0.447 166 L N -0.219 120.996 121.223 -0.012 0.000 2.462 166 L HA -0.151 nan 4.340 nan 0.000 0.283 166 L C -0.959 175.917 176.870 0.010 0.000 1.166 166 L CA 0.536 55.378 54.840 0.004 0.000 0.964 166 L CB -0.876 41.187 42.059 0.006 0.000 1.294 166 L HN -0.578 7.645 8.230 -0.012 0.000 0.449 167 N N 4.749 123.457 118.700 0.013 0.000 2.503 167 N HA 0.088 nan 4.740 nan 0.000 0.287 167 N C -0.585 174.936 175.510 0.018 0.000 1.096 167 N CA 0.057 53.115 53.050 0.013 0.000 0.936 167 N CB 2.585 41.073 38.487 0.003 0.000 1.570 167 N HN -0.318 8.052 8.380 0.013 0.017 0.504 168 A N 5.303 128.138 122.820 0.024 0.000 2.209 168 A HA -0.056 nan 4.320 nan 0.000 0.212 168 A C 0.282 177.860 177.584 -0.010 0.000 1.158 168 A CA 2.037 54.086 52.037 0.020 0.000 0.742 168 A CB -0.261 18.756 19.000 0.029 0.000 0.790 168 A HN 0.481 8.646 8.150 0.025 0.000 0.472 169 E N -1.422 118.773 120.200 -0.009 0.000 2.385 169 E HA -0.092 nan 4.350 nan 0.000 0.194 169 E C 0.001 176.588 176.600 -0.021 0.000 1.013 169 E CA 0.063 56.453 56.400 -0.017 0.000 0.866 169 E CB 0.275 29.969 29.700 -0.010 0.000 0.832 169 E HN 0.117 8.766 8.360 -0.001 -0.291 0.500 170 N N 0.559 119.248 118.700 -0.019 0.000 2.524 170 N HA 0.281 nan 4.740 nan 0.000 0.283 170 N C -2.284 173.203 175.510 -0.038 0.000 1.142 170 N CA -2.136 50.899 53.050 -0.025 0.000 0.984 170 N CB 0.757 39.231 38.487 -0.022 0.000 1.155 170 N HN -0.471 7.749 8.380 -0.011 0.153 0.467 171 P HA 0.121 nan 4.420 nan 0.000 0.277 171 P C -1.041 176.190 177.300 -0.115 0.000 1.240 171 P CA -0.457 62.595 63.100 -0.079 0.000 0.798 171 P CB 0.986 32.646 31.700 -0.067 0.000 0.979 172 R N -0.025 120.363 120.500 -0.186 0.000 2.643 172 R HA -0.093 nan 4.340 nan 0.000 0.270 172 R C 0.791 176.817 176.300 -0.456 0.000 1.061 172 R CA 0.582 56.534 56.100 -0.248 0.000 1.107 172 R CB -0.267 29.914 30.300 -0.198 0.000 0.999 172 R HN 0.195 8.357 8.270 -0.179 0.000 0.460 173 G N 1.927 110.605 108.800 -0.204 0.000 2.176 173 G HA2 -0.309 nan 3.960 nan 0.000 0.232 173 G HA3 -0.309 nan 3.960 nan 0.000 0.232 173 G C -0.061 174.904 174.900 0.109 0.000 0.986 173 G CA -0.208 44.869 45.100 -0.038 0.000 0.643 173 G HN 0.548 8.784 8.290 -0.090 0.000 0.522 174 T N 4.989 119.578 114.554 0.058 0.000 2.940 174 T HA 0.360 nan 4.350 nan 0.000 0.309 174 T C -1.246 173.537 174.700 0.139 0.000 1.056 174 T CA 2.882 65.027 62.100 0.075 0.000 1.137 174 T CB -0.073 68.784 68.868 -0.019 0.000 0.976 174 T HN -0.647 7.526 8.240 -0.017 0.056 0.547 175 F N 1.263 121.181 119.950 -0.053 0.000 2.754 175 F HA 1.162 nan 4.527 nan 0.000 0.320 175 F C -3.170 172.566 175.800 -0.105 0.000 1.156 175 F CA -2.393 55.558 58.000 -0.081 0.000 0.950 175 F CB 3.328 42.284 39.000 -0.072 0.000 1.388 175 F HN 0.252 8.361 8.300 -0.317 0.000 0.485 176 L N -7.458 113.766 121.223 0.002 0.000 2.622 176 L HA 0.741 nan 4.340 nan 0.000 0.258 176 L C -2.332 174.641 176.870 0.173 0.000 0.996 176 L CA -0.623 54.150 54.840 -0.112 0.000 0.858 176 L CB 3.308 44.924 42.059 -0.738 0.000 1.449 176 L HN 0.104 8.444 8.230 0.184 0.000 0.411 177 V N 0.021 120.117 119.914 0.304 0.000 2.495 177 V HA 0.768 nan 4.120 nan 0.000 0.298 177 V C -1.587 174.618 176.094 0.184 0.000 1.031 177 V CA -1.073 61.406 62.300 0.298 0.000 0.871 177 V CB 1.232 33.315 31.823 0.432 0.000 0.988 177 V HN 0.636 9.086 8.190 0.434 0.000 0.432 178 R N 3.806 124.405 120.500 0.166 0.000 2.831 178 R HA 0.816 nan 4.340 nan 0.000 0.266 178 R C -1.615 174.826 176.300 0.235 0.000 1.051 178 R CA -2.441 53.698 56.100 0.066 0.000 0.943 178 R CB 2.995 33.320 30.300 0.042 0.000 1.228 178 R HN 0.761 9.162 8.270 0.219 0.000 0.467 179 E N -0.593 119.701 120.200 0.157 0.000 2.343 179 E HA 0.124 nan 4.350 nan 0.000 0.269 179 E C -0.960 175.651 176.600 0.017 0.000 1.047 179 E CA -0.617 55.836 56.400 0.089 0.000 0.874 179 E CB 1.116 30.847 29.700 0.051 0.000 1.033 179 E HN -0.260 8.141 8.360 0.068 0.000 0.409 180 S N 2.901 118.575 115.700 -0.044 0.000 2.505 180 S HA -0.109 nan 4.470 nan 0.000 0.276 180 S C 0.595 175.170 174.600 -0.041 0.000 1.274 180 S CA -0.201 57.980 58.200 -0.032 0.000 1.053 180 S CB 0.370 63.545 63.200 -0.042 0.000 0.919 180 S HN 0.321 8.453 8.310 -0.129 0.101 0.490 181 E N 6.701 126.879 120.200 -0.036 0.000 2.077 181 E HA -0.191 nan 4.350 nan 0.000 0.193 181 E C 1.080 177.660 176.600 -0.034 0.000 0.989 181 E CA 2.221 58.601 56.400 -0.033 0.000 0.800 181 E CB -0.067 29.610 29.700 -0.038 0.000 0.746 181 E HN 0.687 9.023 8.360 -0.041 0.000 0.452 182 T N -0.355 114.176 114.554 -0.038 0.000 2.737 182 T HA -0.051 nan 4.350 nan 0.000 0.265 182 T C -0.098 174.585 174.700 -0.028 0.000 1.038 182 T CA 1.587 63.667 62.100 -0.033 0.000 1.144 182 T CB 0.454 69.300 68.868 -0.037 0.000 0.866 182 T HN 0.219 8.420 8.240 -0.044 0.012 0.434 183 T N 5.176 119.710 114.554 -0.033 0.000 2.772 183 T HA 0.214 nan 4.350 nan 0.000 0.288 183 T C -1.404 173.268 174.700 -0.047 0.000 0.994 183 T CA -0.306 61.776 62.100 -0.030 0.000 0.951 183 T CB 0.868 69.722 68.868 -0.023 0.000 0.933 183 T HN -0.484 7.733 8.240 -0.039 0.000 0.447 184 K N 6.152 126.531 120.400 -0.036 0.000 2.402 184 K HA 0.014 nan 4.320 nan 0.000 0.285 184 K C 0.446 177.016 176.600 -0.050 0.000 1.054 184 K CA 0.469 56.732 56.287 -0.040 0.000 1.001 184 K CB -0.892 31.596 32.500 -0.021 0.000 0.946 184 K HN 0.574 8.810 8.250 -0.024 0.000 0.473 185 G N 2.084 110.830 108.800 -0.090 0.000 2.176 185 G HA2 -0.242 nan 3.960 nan 0.000 0.232 185 G HA3 -0.242 nan 3.960 nan 0.000 0.232 185 G C -1.243 173.545 174.900 -0.187 0.000 0.986 185 G CA -0.177 44.860 45.100 -0.106 0.000 0.643 185 G HN 0.128 8.353 8.290 -0.108 0.000 0.522 186 A N -1.003 121.687 122.820 -0.217 0.000 2.311 186 A HA 0.722 nan 4.320 nan 0.000 0.334 186 A C -1.833 175.536 177.584 -0.357 0.000 1.139 186 A CA -1.317 50.621 52.037 -0.165 0.000 0.830 186 A CB 2.216 21.187 19.000 -0.048 0.000 1.234 186 A HN -0.463 7.535 8.150 -0.177 0.046 0.483 187 Y N -1.701 118.680 120.300 0.135 0.000 2.631 187 Y HA 0.790 nan 4.550 nan 0.000 0.328 187 Y C -1.432 174.526 175.900 0.096 0.000 1.118 187 Y CA -1.458 56.724 58.100 0.137 0.000 1.206 187 Y CB 4.131 42.686 38.460 0.158 0.000 1.337 187 Y HN 0.406 8.834 8.280 0.248 0.000 0.515 188 C N -0.839 118.635 119.300 0.291 0.000 2.698 188 C HA 0.775 nan 4.460 nan 0.000 0.309 188 C C -2.373 172.732 174.990 0.191 0.000 1.186 188 C CA -2.060 57.077 59.018 0.198 0.000 1.474 188 C CB 2.815 30.644 27.740 0.149 0.000 2.020 188 C HN 0.736 9.190 8.230 0.373 0.000 0.474 189 L N 6.201 127.523 121.223 0.165 0.000 2.295 189 L HA 0.655 nan 4.340 nan 0.000 0.281 189 L C -2.175 174.794 176.870 0.164 0.000 1.018 189 L CA -1.045 53.867 54.840 0.121 0.000 0.841 189 L CB 2.319 44.376 42.059 -0.003 0.000 1.218 189 L HN 0.743 9.085 8.230 0.187 0.000 0.424 190 S N 7.788 123.555 115.700 0.111 0.000 2.457 190 S HA 0.575 nan 4.470 nan 0.000 0.289 190 S C -1.695 172.909 174.600 0.007 0.000 1.163 190 S CA -0.479 57.702 58.200 -0.031 0.000 1.078 190 S CB 0.777 63.967 63.200 -0.017 0.000 0.987 190 S HN 0.007 8.387 8.310 0.117 0.000 0.482 191 V N 3.767 123.672 119.914 -0.014 0.000 2.638 191 V HA 0.615 nan 4.120 nan 0.000 0.306 191 V C -1.206 174.890 176.094 0.002 0.000 1.052 191 V CA -1.497 60.840 62.300 0.061 0.000 0.885 191 V CB 2.833 34.730 31.823 0.123 0.000 0.999 191 V HN 0.450 8.571 8.190 -0.114 0.000 0.424 192 S N 4.559 120.262 115.700 0.005 0.000 2.610 192 S HA 0.757 nan 4.470 nan 0.000 0.273 192 S C -1.326 173.289 174.600 0.025 0.000 1.274 192 S CA -0.976 57.221 58.200 -0.005 0.000 1.023 192 S CB 1.327 64.525 63.200 -0.004 0.000 0.962 192 S HN 0.411 8.734 8.310 0.022 0.000 0.523 193 D N 1.648 122.073 120.400 0.042 0.000 2.610 193 D HA 0.380 nan 4.640 nan 0.000 0.271 193 D C -2.500 173.885 176.300 0.142 0.000 1.174 193 D CA -0.843 53.207 54.000 0.084 0.000 0.949 193 D CB 4.217 45.063 40.800 0.075 0.000 1.430 193 D HN 0.708 8.997 8.370 0.025 0.096 0.467 194 F N -0.562 119.392 119.950 0.007 0.000 2.585 194 F HA 0.405 nan 4.527 nan 0.000 0.319 194 F C -2.070 173.740 175.800 0.017 0.000 1.165 194 F CA -1.074 56.929 58.000 0.004 0.000 0.949 194 F CB 3.574 42.572 39.000 -0.004 0.000 1.218 194 F HN 0.086 8.523 8.300 0.228 0.000 0.453 195 D N 6.339 126.526 120.400 -0.355 0.000 2.391 195 D HA 0.331 nan 4.640 nan 0.000 0.245 195 D C -1.159 174.922 176.300 -0.365 0.000 1.069 195 D CA -1.130 52.760 54.000 -0.183 0.000 0.831 195 D CB 2.192 42.903 40.800 -0.149 0.000 1.204 195 D HN 0.390 8.245 8.370 -0.692 0.100 0.503 196 N N 1.880 120.557 118.700 -0.038 0.000 2.144 196 N HA -0.491 nan 4.740 nan 0.000 0.195 196 N C 0.355 175.822 175.510 -0.071 0.000 1.006 196 N CA 3.306 56.388 53.050 0.054 0.000 0.880 196 N CB -0.741 37.807 38.487 0.101 0.000 1.018 196 N HN 0.678 9.105 8.380 0.079 0.000 0.443 197 A N -0.464 122.290 122.820 -0.109 0.000 1.850 197 A HA -0.075 nan 4.320 nan 0.000 0.212 197 A C 0.600 178.090 177.584 -0.158 0.000 1.208 197 A CA 0.725 52.703 52.037 -0.098 0.000 0.609 197 A CB 0.017 18.979 19.000 -0.064 0.000 0.860 197 A HN 0.100 8.159 8.150 -0.098 0.031 0.448 198 K N -1.532 118.742 120.400 -0.210 0.000 2.432 198 K HA -0.084 nan 4.320 nan 0.000 0.196 198 K C 0.614 177.020 176.600 -0.325 0.000 1.038 198 K CA 0.121 56.281 56.287 -0.212 0.000 0.986 198 K CB -0.730 31.666 32.500 -0.173 0.000 0.782 198 K HN -0.183 7.944 8.250 -0.204 0.000 0.485 199 G N -0.470 107.964 108.800 -0.611 0.000 2.550 199 G HA2 -0.374 nan 3.960 nan 0.000 0.277 199 G HA3 -0.374 nan 3.960 nan 0.000 0.277 199 G C -1.249 173.098 174.900 -0.921 0.000 1.190 199 G CA -0.330 44.177 45.100 -0.989 0.000 0.971 199 G HN -0.005 7.852 8.290 -0.613 0.065 0.559 200 L N 2.354 123.389 121.223 -0.313 0.000 2.410 200 L HA 0.039 nan 4.340 nan 0.000 0.273 200 L C -0.217 176.609 176.870 -0.073 0.000 1.144 200 L CA 0.710 55.538 54.840 -0.020 0.000 0.863 200 L CB 0.042 42.165 42.059 0.107 0.000 1.140 200 L HN 0.151 8.289 8.230 -0.154 0.000 0.463 201 N N 1.772 120.440 118.700 -0.053 0.000 2.484 201 N HA 0.409 nan 4.740 nan 0.000 0.269 201 N C -2.318 173.161 175.510 -0.053 0.000 1.237 201 N CA -0.671 52.344 53.050 -0.059 0.000 0.838 201 N CB 3.535 41.973 38.487 -0.081 0.000 1.593 201 N HN -0.045 8.323 8.380 -0.021 0.000 0.485 202 V N -0.763 119.104 119.914 -0.078 0.000 2.472 202 V HA 0.455 nan 4.120 nan 0.000 0.290 202 V C -0.490 175.447 176.094 -0.262 0.000 1.037 202 V CA -0.995 61.210 62.300 -0.158 0.000 0.908 202 V CB 0.533 32.259 31.823 -0.161 0.000 0.985 202 V HN 0.476 8.631 8.190 -0.059 0.000 0.454 203 K N 4.544 124.756 120.400 -0.313 0.000 2.203 203 K HA 0.455 nan 4.320 nan 0.000 0.251 203 K C -1.426 174.801 176.600 -0.621 0.000 0.944 203 K CA -1.876 54.176 56.287 -0.392 0.000 0.829 203 K CB 2.975 35.304 32.500 -0.285 0.000 1.125 203 K HN 0.436 8.557 8.250 -0.215 0.000 0.430 204 H N 0.905 119.758 119.070 -0.362 0.000 2.589 204 H HA 0.338 nan 4.556 nan 0.000 0.335 204 H C -0.892 174.205 175.328 -0.386 0.000 1.019 204 H CA -1.019 54.893 56.048 -0.226 0.000 1.213 204 H CB 1.581 31.265 29.762 -0.130 0.000 1.472 204 H HN 0.222 8.288 8.280 -0.357 0.000 0.508 205 Y N 3.951 124.278 120.300 0.045 0.000 2.331 205 Y HA 0.116 nan 4.550 nan 0.000 0.338 205 Y C -1.190 174.722 175.900 0.021 0.000 0.976 205 Y CA -1.372 56.729 58.100 0.003 0.000 1.137 205 Y CB 1.638 40.051 38.460 -0.077 0.000 1.172 205 Y HN 0.617 9.044 8.280 0.245 0.000 0.478 206 K N 3.939 124.422 120.400 0.138 0.000 2.295 206 K HA 0.307 nan 4.320 nan 0.000 0.270 206 K C -0.795 175.853 176.600 0.081 0.000 1.011 206 K CA -0.152 56.191 56.287 0.093 0.000 0.953 206 K CB 0.974 33.505 32.500 0.050 0.000 0.956 206 K HN 0.297 8.618 8.250 0.118 0.000 0.477 207 I N 4.788 125.416 120.570 0.097 0.000 2.439 207 I HA 0.215 nan 4.170 nan 0.000 0.285 207 I C -1.555 174.613 176.117 0.084 0.000 1.021 207 I CA -0.913 60.447 61.300 0.099 0.000 1.091 207 I CB 2.276 40.401 38.000 0.208 0.000 1.242 207 I HN 0.842 9.038 8.210 0.129 0.091 0.439 208 R N 6.701 127.069 120.500 -0.220 0.000 2.474 208 R HA 0.383 nan 4.340 nan 0.000 0.295 208 R C -1.672 174.538 176.300 -0.150 0.000 0.980 208 R CA -1.535 54.417 56.100 -0.248 0.000 0.934 208 R CB 2.379 32.373 30.300 -0.511 0.000 1.101 208 R HN 0.005 7.964 8.270 -0.518 0.000 0.469 209 K N 2.972 123.344 120.400 -0.048 0.000 2.253 209 K HA 0.137 nan 4.320 nan 0.000 0.277 209 K C -0.037 176.488 176.600 -0.125 0.000 1.053 209 K CA -1.363 54.771 56.287 -0.255 0.000 0.892 209 K CB 0.268 32.694 32.500 -0.123 0.000 1.102 209 K HN 0.218 8.468 8.250 -0.001 0.000 0.469 210 L N 6.866 128.041 121.223 -0.080 0.000 2.461 210 L HA -0.017 nan 4.340 nan 0.000 0.272 210 L C 1.303 178.150 176.870 -0.039 0.000 1.197 210 L CA 0.892 55.746 54.840 0.024 0.000 0.836 210 L CB 0.405 42.488 42.059 0.040 0.000 1.105 210 L HN 0.535 8.559 8.230 -0.147 0.118 0.477 211 D N 2.169 122.565 120.400 -0.007 0.000 2.133 211 D HA -0.299 nan 4.640 nan 0.000 0.195 211 D C 1.867 178.153 176.300 -0.024 0.000 0.997 211 D CA 2.940 56.932 54.000 -0.013 0.000 0.840 211 D CB -0.593 40.207 40.800 -0.001 0.000 0.947 211 D HN 0.554 8.934 8.370 0.016 0.000 0.452 212 S N -2.359 113.326 115.700 -0.026 0.000 2.400 212 S HA -0.242 nan 4.470 nan 0.000 0.232 212 S C 0.841 175.418 174.600 -0.038 0.000 1.025 212 S CA 1.480 59.665 58.200 -0.025 0.000 0.993 212 S CB 0.388 63.574 63.200 -0.023 0.000 0.808 212 S HN 0.073 8.371 8.310 -0.021 0.000 0.478 213 G N -0.274 108.476 108.800 -0.083 0.000 3.505 213 G HA2 -0.152 nan 3.960 nan 0.000 0.210 213 G HA3 -0.152 nan 3.960 nan 0.000 0.210 213 G C -0.204 174.514 174.900 -0.302 0.000 1.047 213 G CA -0.400 44.620 45.100 -0.134 0.000 0.884 213 G HN -0.460 7.655 8.290 -0.092 0.120 0.434 214 G N 0.912 109.604 108.800 -0.180 0.000 2.855 214 G HA2 -0.136 nan 3.960 nan 0.000 0.248 214 G HA3 -0.136 nan 3.960 nan 0.000 0.248 214 G C -2.179 172.494 174.900 -0.378 0.000 1.243 214 G CA 0.369 45.388 45.100 -0.135 0.000 0.881 214 G HN -0.411 7.823 8.290 -0.094 0.000 0.598 215 F N -1.946 118.128 119.950 0.207 0.000 2.576 215 F HA 0.737 nan 4.527 nan 0.000 0.313 215 F C -1.536 174.444 175.800 0.300 0.000 1.078 215 F CA -1.091 57.034 58.000 0.209 0.000 0.921 215 F CB 4.366 43.482 39.000 0.193 0.000 1.232 215 F HN -0.015 8.480 8.300 0.324 0.000 0.459 216 Y N -3.571 116.940 120.300 0.352 0.000 2.552 216 Y HA 0.530 nan 4.550 nan 0.000 0.337 216 Y C -2.352 173.692 175.900 0.239 0.000 1.094 216 Y CA -1.119 57.140 58.100 0.265 0.000 1.028 216 Y CB 2.185 40.713 38.460 0.114 0.000 1.321 216 Y HN 0.300 8.572 8.280 -0.013 0.000 0.456 217 I N 1.085 121.861 120.570 0.344 0.000 3.445 217 I HA 0.248 nan 4.170 nan 0.000 0.288 217 I C -0.083 176.243 176.117 0.349 0.000 1.198 217 I CA 0.783 62.212 61.300 0.215 0.000 1.417 217 I CB 1.407 39.428 38.000 0.035 0.000 1.205 217 I HN 0.671 9.155 8.210 0.456 0.000 0.448 218 T N -4.090 110.687 114.554 0.372 0.000 2.804 218 T HA 0.331 nan 4.350 nan 0.000 0.290 218 T C -0.456 174.323 174.700 0.131 0.000 1.099 218 T CA -1.306 60.941 62.100 0.246 0.000 1.011 218 T CB 2.528 71.508 68.868 0.186 0.000 1.291 218 T HN -0.573 7.903 8.240 0.393 0.000 0.523 219 S N -1.875 113.839 115.700 0.023 0.000 2.496 219 S HA -0.009 nan 4.470 nan 0.000 0.224 219 S C 1.028 175.582 174.600 -0.077 0.000 0.996 219 S CA 1.331 59.482 58.200 -0.082 0.000 0.927 219 S CB 0.151 63.303 63.200 -0.079 0.000 0.774 219 S HN 0.299 8.637 8.310 0.046 0.000 0.524 220 R N 2.363 122.845 120.500 -0.030 0.000 2.091 220 R HA -0.187 nan 4.340 nan 0.000 0.238 220 R C -0.241 175.975 176.300 -0.140 0.000 1.136 220 R CA 1.805 57.872 56.100 -0.054 0.000 0.959 220 R CB 0.603 30.907 30.300 0.005 0.000 0.856 220 R HN -0.221 8.015 8.270 0.018 0.045 0.437 221 T N -4.263 110.182 114.554 -0.181 0.000 2.923 221 T HA 0.273 nan 4.350 nan 0.000 0.311 221 T C -2.123 172.301 174.700 -0.460 0.000 1.183 221 T CA -0.952 60.888 62.100 -0.432 0.000 1.020 221 T CB 2.289 70.724 68.868 -0.721 0.000 1.165 221 T HN -0.501 7.694 8.240 -0.076 0.000 0.482 222 Q N -0.302 119.094 119.800 -0.674 0.000 2.451 222 Q HA 0.703 nan 4.340 nan 0.000 0.281 222 Q C -1.102 174.377 176.000 -0.869 0.000 1.099 222 Q CA -1.315 54.228 55.803 -0.433 0.000 0.806 222 Q CB 3.199 31.841 28.738 -0.160 0.000 1.419 222 Q HN 0.081 7.918 8.270 -0.722 0.000 0.427 223 F N -0.086 119.934 119.950 0.116 0.000 2.551 223 F HA 0.198 nan 4.527 nan 0.000 0.316 223 F C 0.048 175.958 175.800 0.184 0.000 1.089 223 F CA -1.094 56.973 58.000 0.111 0.000 0.915 223 F CB 3.114 42.191 39.000 0.127 0.000 1.186 223 F HN 0.549 8.999 8.300 0.249 0.000 0.456 224 N N 1.453 120.340 118.700 0.312 0.000 2.463 224 N HA -0.027 nan 4.740 nan 0.000 0.181 224 N C -0.918 174.800 175.510 0.348 0.000 1.078 224 N CA 1.546 54.747 53.050 0.250 0.000 0.902 224 N CB 0.519 39.097 38.487 0.152 0.000 0.970 224 N HN 0.574 9.127 8.380 0.289 0.000 0.451 225 S N -3.192 112.731 115.700 0.371 0.000 2.618 225 S HA 0.170 nan 4.470 nan 0.000 0.277 225 S C -0.213 174.412 174.600 0.042 0.000 1.138 225 S CA -1.450 56.921 58.200 0.285 0.000 0.844 225 S CB 2.795 66.092 63.200 0.162 0.000 1.127 225 S HN -0.648 7.894 8.310 0.366 -0.012 0.474 226 L N 0.746 121.781 121.223 -0.313 0.000 2.141 226 L HA -0.313 nan 4.340 nan 0.000 0.209 226 L C 1.465 178.197 176.870 -0.230 0.000 1.094 226 L CA 3.206 57.753 54.840 -0.488 0.000 0.763 226 L CB -0.384 41.348 42.059 -0.545 0.000 0.908 226 L HN 0.590 8.649 8.230 -0.284 0.000 0.437 227 Q N -2.129 117.691 119.800 0.033 0.000 2.172 227 Q HA -0.322 nan 4.340 nan 0.000 0.200 227 Q C 2.338 178.322 176.000 -0.025 0.000 0.964 227 Q CA 3.266 59.165 55.803 0.159 0.000 0.855 227 Q CB -0.978 27.928 28.738 0.280 0.000 0.918 227 Q HN 0.140 8.427 8.270 0.058 0.017 0.444 228 Q N 0.055 119.836 119.800 -0.032 0.000 2.119 228 Q HA -0.285 nan 4.340 nan 0.000 0.201 228 Q C 2.481 178.202 176.000 -0.464 0.000 0.972 228 Q CA 2.887 58.650 55.803 -0.067 0.000 0.847 228 Q CB -0.170 28.654 28.738 0.143 0.000 0.903 228 Q HN -0.671 7.614 8.270 0.026 0.000 0.433 229 L N -0.108 120.701 121.223 -0.691 0.000 2.017 229 L HA -0.353 nan 4.340 nan 0.000 0.208 229 L C 1.466 178.010 176.870 -0.543 0.000 1.073 229 L CA 3.528 57.724 54.840 -1.074 0.000 0.745 229 L CB -0.010 41.729 42.059 -0.532 0.000 0.894 229 L HN -0.416 7.589 8.230 -0.375 0.000 0.432 230 V N -1.566 118.035 119.914 -0.521 0.000 2.407 230 V HA -0.525 nan 4.120 nan 0.000 0.248 230 V C 1.852 177.725 176.094 -0.368 0.000 1.055 230 V CA 4.029 65.982 62.300 -0.578 0.000 1.049 230 V CB -1.246 29.999 31.823 -0.963 0.000 0.662 230 V HN -0.320 7.543 8.190 -0.546 0.000 0.455 231 A N -0.211 122.460 122.820 -0.247 0.000 1.877 231 A HA -0.321 nan 4.320 nan 0.000 0.216 231 A C 1.634 179.123 177.584 -0.159 0.000 1.186 231 A CA 3.234 55.191 52.037 -0.134 0.000 0.620 231 A CB -0.694 18.279 19.000 -0.045 0.000 0.822 231 A HN -0.173 7.820 8.150 -0.249 0.007 0.443 232 Y N -0.277 119.833 120.300 -0.317 0.000 2.114 232 Y HA -0.480 nan 4.550 nan 0.000 0.284 232 Y C 1.837 177.533 175.900 -0.341 0.000 1.143 232 Y CA 4.051 61.982 58.100 -0.282 0.000 1.135 232 Y CB 0.262 38.461 38.460 -0.435 0.000 0.980 232 Y HN -0.129 8.032 8.280 -0.198 0.000 0.499 233 Y N -3.579 116.561 120.300 -0.267 0.000 2.509 233 Y HA -0.319 nan 4.550 nan 0.000 0.293 233 Y C 2.604 178.280 175.900 -0.373 0.000 1.133 233 Y CA 3.260 61.170 58.100 -0.316 0.000 1.283 233 Y CB -0.673 37.615 38.460 -0.287 0.000 1.001 233 Y HN -0.158 8.014 8.280 -0.180 0.000 0.555 234 S N 0.361 115.904 115.700 -0.262 0.000 2.428 234 S HA -0.356 nan 4.470 nan 0.000 0.230 234 S C 1.132 175.566 174.600 -0.277 0.000 1.014 234 S CA 3.314 61.377 58.200 -0.229 0.000 0.957 234 S CB -0.137 62.962 63.200 -0.168 0.000 0.784 234 S HN 0.092 8.210 8.310 -0.271 0.029 0.499 235 K N 0.126 120.257 120.400 -0.448 0.000 2.242 235 K HA 0.062 nan 4.320 nan 0.000 0.200 235 K C -0.367 175.645 176.600 -0.981 0.000 1.050 235 K CA 1.160 57.038 56.287 -0.682 0.000 0.981 235 K CB 0.825 32.839 32.500 -0.810 0.000 0.795 235 K HN -0.599 7.249 8.250 -0.464 0.123 0.477 236 H N -1.001 117.779 119.070 -0.484 0.000 2.823 236 H HA 0.283 nan 4.556 nan 0.000 0.332 236 H C -0.705 174.481 175.328 -0.237 0.000 0.980 236 H CA -1.130 54.665 56.048 -0.421 0.000 1.286 236 H CB 1.727 31.104 29.762 -0.641 0.000 1.541 236 H HN -0.021 7.796 8.280 -0.771 0.000 0.521 237 A N 3.389 126.203 122.820 -0.009 0.000 1.969 237 A HA -0.145 nan 4.320 nan 0.000 0.218 237 A C -0.285 177.440 177.584 0.235 0.000 1.169 237 A CA 1.535 53.623 52.037 0.086 0.000 0.635 237 A CB 0.532 19.519 19.000 -0.023 0.000 0.810 237 A HN 0.428 8.544 8.150 -0.057 0.000 0.445 238 D N -4.728 115.786 120.400 0.190 0.000 2.730 238 D HA -0.371 nan 4.640 nan 0.000 0.227 238 D C -0.052 176.378 176.300 0.216 0.000 1.196 238 D CA 1.139 55.279 54.000 0.233 0.000 0.620 238 D CB -1.380 39.634 40.800 0.356 0.000 1.012 238 D HN 0.213 8.652 8.370 0.116 0.000 0.411 239 G N -6.402 102.467 108.800 0.114 0.000 2.428 239 G HA2 -0.336 nan 3.960 nan 0.000 0.199 239 G HA3 -0.336 nan 3.960 nan 0.000 0.199 239 G C -0.625 174.282 174.900 0.010 0.000 1.005 239 G CA -0.351 44.795 45.100 0.077 0.000 0.671 239 G HN -0.293 8.033 8.290 0.088 0.016 0.485 240 L N 0.172 121.326 121.223 -0.115 0.000 2.472 240 L HA -0.068 nan 4.340 nan 0.000 0.260 240 L C 0.488 177.352 176.870 -0.009 0.000 1.209 240 L CA 0.073 54.746 54.840 -0.278 0.000 0.817 240 L CB 0.432 42.189 42.059 -0.504 0.000 1.106 240 L HN -0.120 7.908 8.230 -0.057 0.167 0.479 241 C N -3.045 116.331 119.300 0.127 0.000 2.413 241 C HA -0.226 nan 4.460 nan 0.000 0.277 241 C C -0.432 174.636 174.990 0.130 0.000 1.265 241 C CA 0.883 59.989 59.018 0.146 0.000 1.752 241 C CB -0.010 27.844 27.740 0.191 0.000 1.998 241 C HN 0.163 8.547 8.230 0.255 0.000 0.489 242 H N -1.380 117.697 119.070 0.011 0.000 3.012 242 H HA 0.152 nan 4.556 nan 0.000 0.367 242 H C -2.040 173.265 175.328 -0.038 0.000 1.211 242 H CA -1.521 54.528 56.048 0.002 0.000 1.139 242 H CB 2.168 31.944 29.762 0.022 0.000 1.838 242 H HN -0.589 7.754 8.280 0.105 0.000 0.550 243 R N 1.666 122.081 120.500 -0.141 0.000 2.734 243 R HA -0.007 nan 4.340 nan 0.000 0.266 243 R C -1.039 175.324 176.300 0.104 0.000 1.044 243 R CA -0.155 55.921 56.100 -0.040 0.000 1.128 243 R CB 0.756 30.983 30.300 -0.121 0.000 1.010 243 R HN 0.060 8.029 8.270 -0.501 0.000 0.461 244 L N 1.633 122.816 121.223 -0.067 0.000 2.410 244 L HA -0.090 nan 4.340 nan 0.000 0.273 244 L C 0.462 177.385 176.870 0.088 0.000 1.144 244 L CA 0.831 55.606 54.840 -0.108 0.000 0.863 244 L CB -0.490 41.161 42.059 -0.681 0.000 1.140 244 L HN -0.053 8.092 8.230 -0.142 0.000 0.463 245 T N 0.267 114.953 114.554 0.220 0.000 3.610 245 T HA 0.152 nan 4.350 nan 0.000 0.209 245 T C 0.569 175.411 174.700 0.236 0.000 0.889 245 T CA -0.092 62.115 62.100 0.178 0.000 1.469 245 T CB 0.666 69.589 68.868 0.092 0.000 1.557 245 T HN 0.405 8.665 8.240 0.256 0.133 0.431 246 T N 4.933 119.580 114.554 0.156 0.000 2.889 246 T HA 0.232 nan 4.350 nan 0.000 0.291 246 T C -0.842 173.806 174.700 -0.087 0.000 0.995 246 T CA 0.811 62.949 62.100 0.063 0.000 1.092 246 T CB 0.995 69.874 68.868 0.018 0.000 0.954 246 T HN 0.129 8.439 8.240 0.117 0.000 0.506 247 V N 2.620 122.406 119.914 -0.213 0.000 2.775 247 V HA 0.142 nan 4.120 nan 0.000 0.299 247 V C 0.575 176.526 176.094 -0.238 0.000 1.062 247 V CA -0.613 61.385 62.300 -0.503 0.000 1.063 247 V CB 0.433 32.127 31.823 -0.214 0.000 0.994 247 V HN 0.166 8.314 8.190 -0.069 0.000 0.483 248 C N 8.143 127.292 119.300 -0.251 0.000 2.538 248 C HA 0.080 nan 4.460 nan 0.000 0.408 248 C C -0.985 174.045 174.990 0.067 0.000 1.421 248 C CA -1.021 57.925 59.018 -0.120 0.000 1.642 248 C CB -0.600 26.947 27.740 -0.322 0.000 2.553 248 C HN 0.290 8.267 8.230 -0.423 0.000 0.604 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.134 63.100 0.057 0.000 0.800 249 P CB 0.000 31.716 31.700 0.026 0.000 0.726