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 3mkl_1_B DATA FIRST_RESID 136 DATA SEQUENCE SNALQPNXRT RVCTVINNNI AHEWTLARIA SELLXSPSLL KKKLREEETS DATA SEQUENCE YSQLLTECRX QRALQLIVIH GFSIKRVAVS CGYHSVSYFI YVFRNYYGXT DATA SEQUENCE PTEYQERSAQ R 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 136 S HA 0.000 nan 4.470 nan 0.000 0.327 136 S C 0.000 174.601 174.600 0.001 0.000 1.055 136 S CA 0.000 58.202 58.200 0.003 0.000 1.107 136 S CB 0.000 63.202 63.200 0.003 0.000 0.593 137 N N 0.750 119.451 118.700 0.001 0.000 2.408 137 N HA 1.000 5.740 4.740 0.000 0.000 0.280 137 N C -0.335 175.174 175.510 -0.001 0.000 1.002 137 N CA -0.256 52.794 53.050 0.000 0.000 0.907 137 N CB 1.567 40.054 38.487 0.001 0.000 1.161 137 N HN 1.961 nan 8.380 nan 0.000 0.488 138 A N 0.989 123.808 122.820 -0.002 0.000 2.547 138 A HA 0.555 4.875 4.320 0.000 0.000 0.298 138 A C 0.657 178.240 177.584 -0.002 0.000 1.062 138 A CA -0.365 51.671 52.037 -0.002 0.000 0.748 138 A CB 0.602 19.599 19.000 -0.003 0.000 1.288 138 A HN 1.289 nan 8.150 nan 0.000 0.396 139 L N 1.276 122.497 121.223 -0.002 0.000 1.994 139 L HA 0.004 4.344 4.340 0.000 0.000 0.208 139 L C 1.038 177.907 176.870 -0.003 0.000 1.071 139 L CA 2.298 57.137 54.840 -0.002 0.000 0.745 139 L CB -0.029 42.029 42.059 -0.002 0.000 0.892 139 L HN 0.773 nan 8.230 nan 0.000 0.431 140 Q N 0.218 120.016 119.800 -0.003 0.000 2.333 140 Q HA 0.361 4.701 4.340 0.000 0.000 0.268 140 Q C -2.380 173.617 176.000 -0.005 0.000 1.007 140 Q CA -2.196 53.604 55.803 -0.004 0.000 0.810 140 Q CB 1.568 30.304 28.738 -0.004 0.000 1.264 140 Q HN 0.169 nan 8.270 nan 0.000 0.452 141 P HA 0.095 nan 4.420 nan 0.000 0.276 141 P C -0.824 176.470 177.300 -0.009 0.000 1.235 141 P CA -0.380 62.715 63.100 -0.009 0.000 0.772 141 P CB 0.548 32.242 31.700 -0.011 0.000 0.871 145 T N 1.399 115.940 114.554 -0.021 0.000 2.821 145 T HA 0.055 4.405 4.350 0.000 0.000 0.267 145 T C 1.687 176.365 174.700 -0.036 0.000 1.046 145 T CA 1.546 63.631 62.100 -0.024 0.000 1.139 145 T CB -0.144 68.714 68.868 -0.017 0.000 0.871 145 T HN 0.246 nan 8.240 nan 0.000 0.454 146 R N 0.444 120.922 120.500 -0.037 0.000 2.075 146 R HA -0.003 4.337 4.340 0.000 0.000 0.232 146 R C 2.526 178.780 176.300 -0.076 0.000 1.126 146 R CA 0.864 56.935 56.100 -0.048 0.000 0.963 146 R CB -0.688 29.590 30.300 -0.037 0.000 0.858 146 R HN 0.219 nan 8.270 nan 0.000 0.435 147 V N 0.464 120.333 119.914 -0.075 0.000 2.295 147 V HA -0.329 3.791 4.120 0.000 0.000 0.246 147 V C 2.423 178.426 176.094 -0.152 0.000 1.049 147 V CA 1.689 63.920 62.300 -0.114 0.000 1.024 147 V CB -0.468 31.313 31.823 -0.069 0.000 0.648 147 V HN 0.485 nan 8.190 nan 0.000 0.447 148 C N -0.297 118.943 119.300 -0.100 0.000 2.425 148 C HA -0.148 4.312 4.460 0.000 0.000 0.277 148 C C 2.961 177.888 174.990 -0.105 0.000 1.280 148 C CA 1.549 60.509 59.018 -0.097 0.000 1.744 148 C CB -1.334 26.375 27.740 -0.051 0.000 1.989 148 C HN 0.640 nan 8.230 nan 0.000 0.491 149 T N 0.991 115.491 114.554 -0.090 0.000 2.708 149 T HA -0.152 4.198 4.350 0.000 0.000 0.266 149 T C 1.890 176.525 174.700 -0.107 0.000 1.037 149 T CA 1.721 63.777 62.100 -0.073 0.000 1.146 149 T CB -0.372 68.464 68.868 -0.053 0.000 0.865 149 T HN 0.362 nan 8.240 nan 0.000 0.435 150 V N 1.366 121.175 119.914 -0.175 0.000 2.255 150 V HA -0.185 3.935 4.120 0.000 0.000 0.247 150 V C 2.398 178.230 176.094 -0.436 0.000 1.051 150 V CA 1.667 63.799 62.300 -0.280 0.000 1.018 150 V CB -0.631 30.962 31.823 -0.382 0.000 0.641 150 V HN 0.467 nan 8.190 nan 0.000 0.445 151 I N 0.253 120.507 120.570 -0.526 0.000 2.179 151 I HA -0.217 3.953 4.170 0.000 0.000 0.242 151 I C 2.284 178.341 176.117 -0.099 0.000 1.088 151 I CA 1.484 62.454 61.300 -0.550 0.000 1.357 151 I CB -0.495 37.249 38.000 -0.426 0.000 1.051 151 I HN 0.340 nan 8.210 nan 0.000 0.409 152 N N 0.948 119.610 118.700 -0.063 0.000 2.381 152 N HA -0.123 4.617 4.740 0.000 0.000 0.182 152 N C 1.416 176.960 175.510 0.056 0.000 1.025 152 N CA 0.808 53.867 53.050 0.016 0.000 0.888 152 N CB -0.452 38.034 38.487 -0.001 0.000 0.965 152 N HN 0.369 nan 8.380 nan 0.000 0.438 153 N N 0.834 119.567 118.700 0.055 0.000 2.309 153 N HA -0.084 4.656 4.740 0.000 0.000 0.182 153 N C 0.106 175.707 175.510 0.153 0.000 1.018 153 N CA 0.842 53.944 53.050 0.087 0.000 0.876 153 N CB -0.031 38.499 38.487 0.071 0.000 0.972 153 N HN 0.159 nan 8.380 nan 0.000 0.434 154 N N -0.052 118.813 118.700 0.275 0.000 2.751 154 N HA 0.103 4.843 4.740 0.000 0.000 0.234 154 N C 0.319 176.103 175.510 0.456 0.000 1.403 154 N CA -0.180 53.054 53.050 0.308 0.000 0.747 154 N CB 0.205 38.823 38.487 0.219 0.000 1.326 154 N HN -0.073 nan 8.380 nan 0.000 0.532 155 I N 1.917 122.664 120.570 0.296 0.000 2.226 155 I HA -0.104 4.066 4.170 0.000 0.000 0.245 155 I C 1.922 178.197 176.117 0.263 0.000 1.100 155 I CA 1.638 63.107 61.300 0.283 0.000 1.374 155 I CB 0.253 38.346 38.000 0.156 0.000 1.057 155 I HN 0.481 nan 8.210 nan 0.000 0.413 156 A N -1.279 121.641 122.820 0.167 0.000 2.168 156 A HA -0.143 4.177 4.320 0.000 0.000 0.215 156 A C 1.121 178.731 177.584 0.044 0.000 1.152 156 A CA 0.368 52.456 52.037 0.085 0.000 0.716 156 A CB -1.103 17.926 19.000 0.047 0.000 0.794 156 A HN 0.601 nan 8.150 nan 0.000 0.465 157 H N 0.827 119.827 119.070 -0.115 0.000 2.897 157 H HA 0.141 4.697 4.556 0.000 0.000 0.347 157 H C 0.520 175.566 175.328 -0.470 0.000 1.068 157 H CA 0.492 56.264 56.048 -0.459 0.000 1.426 157 H CB 0.421 29.572 29.762 -1.019 0.000 1.410 157 H HN 0.414 nan 8.280 nan 0.000 0.597 158 E N 5.737 125.503 120.200 -0.723 0.000 1.775 158 E HA -0.016 4.334 4.350 0.000 0.000 0.266 158 E C -0.805 175.610 176.600 -0.308 0.000 1.191 158 E CA -0.373 55.785 56.400 -0.402 0.000 1.048 158 E CB -0.125 29.352 29.700 -0.371 0.000 1.081 158 E HN 0.464 nan 8.360 nan 0.000 0.434 159 W N 2.466 123.801 121.300 0.058 0.000 2.218 159 W HA 0.135 4.795 4.660 -0.000 0.000 0.326 159 W C 0.882 177.441 176.519 0.067 0.000 1.276 159 W CA -0.271 57.144 57.345 0.117 0.000 1.210 159 W CB 1.143 30.698 29.460 0.157 0.000 1.143 159 W HN 0.302 nan 8.180 nan 0.000 0.563 160 T N -0.227 114.439 114.554 0.187 0.000 2.864 160 T HA 0.275 4.626 4.350 0.000 0.000 0.289 160 T C 0.241 174.585 174.700 -0.592 0.000 1.082 160 T CA -0.928 61.066 62.100 -0.178 0.000 1.009 160 T CB 1.318 70.148 68.868 -0.064 0.000 1.234 160 T HN 0.333 nan 8.240 nan 0.000 0.526 161 L N 1.471 122.069 121.223 -1.042 0.000 2.013 161 L HA 0.082 4.422 4.340 0.000 0.000 0.212 161 L C 2.811 179.532 176.870 -0.248 0.000 1.073 161 L CA 2.758 57.182 54.840 -0.693 0.000 0.753 161 L CB -1.317 40.522 42.059 -0.366 0.000 0.890 161 L HN 0.948 nan 8.230 nan 0.000 0.432 162 A N -0.760 121.971 122.820 -0.148 0.000 1.902 162 A HA -0.217 4.103 4.320 0.000 0.000 0.217 162 A C 2.418 180.003 177.584 0.002 0.000 1.181 162 A CA 1.796 53.802 52.037 -0.051 0.000 0.623 162 A CB -0.525 18.458 19.000 -0.029 0.000 0.818 162 A HN 0.495 nan 8.150 nan 0.000 0.443 163 R N -0.578 119.949 120.500 0.045 0.000 2.075 163 R HA -0.013 4.327 4.340 0.000 0.000 0.232 163 R C 1.972 178.427 176.300 0.259 0.000 1.126 163 R CA 1.633 57.838 56.100 0.175 0.000 0.963 163 R CB -0.424 30.026 30.300 0.251 0.000 0.858 163 R HN 0.590 nan 8.270 nan 0.000 0.435 164 I N 0.237 120.916 120.570 0.183 0.000 2.202 164 I HA -0.225 3.945 4.170 0.000 0.000 0.242 164 I C 2.546 178.651 176.117 -0.018 0.000 1.091 164 I CA 1.155 62.461 61.300 0.010 0.000 1.368 164 I CB -0.399 37.518 38.000 -0.138 0.000 1.058 164 I HN 0.193 nan 8.210 nan 0.000 0.410 165 A N -0.047 122.758 122.820 -0.025 0.000 1.908 165 A HA -0.266 4.054 4.320 0.000 0.000 0.218 165 A C 2.495 180.081 177.584 0.003 0.000 1.181 165 A CA 2.274 54.300 52.037 -0.018 0.000 0.627 165 A CB -0.882 18.105 19.000 -0.021 0.000 0.818 165 A HN 0.413 nan 8.150 nan 0.000 0.445 166 S N -0.500 115.214 115.700 0.024 0.000 2.370 166 S HA -0.204 4.266 4.470 0.000 0.000 0.226 166 S C 1.902 176.525 174.600 0.037 0.000 1.033 166 S CA 1.670 59.891 58.200 0.034 0.000 1.011 166 S CB -0.416 62.814 63.200 0.049 0.000 0.852 166 S HN 0.615 nan 8.310 nan 0.000 0.457 167 E N 0.517 120.749 120.200 0.054 0.000 2.150 167 E HA -0.033 4.317 4.350 0.000 0.000 0.193 167 E C 1.860 178.464 176.600 0.006 0.000 0.985 167 E CA 0.817 57.242 56.400 0.041 0.000 0.814 167 E CB -0.217 29.512 29.700 0.048 0.000 0.752 167 E HN 0.546 nan 8.360 nan 0.000 0.466 168 L N 0.646 121.864 121.223 -0.008 0.000 2.591 168 L HA 0.091 4.431 4.340 0.000 0.000 0.228 168 L C 0.655 177.521 176.870 -0.007 0.000 1.133 168 L CA -0.081 54.750 54.840 -0.015 0.000 0.880 168 L CB -0.222 41.821 42.059 -0.028 0.000 1.033 168 L HN 0.104 nan 8.230 nan 0.000 0.450 172 P HA -0.152 nan 4.420 nan 0.000 0.216 172 P C 1.837 179.140 177.300 0.004 0.000 1.153 172 P CA 2.294 65.389 63.100 -0.008 0.000 0.858 172 P CB -0.110 31.583 31.700 -0.011 0.000 0.789 173 S N -1.024 114.681 115.700 0.009 0.000 2.387 173 S HA -0.119 4.351 4.470 0.000 0.000 0.226 173 S C 1.918 176.527 174.600 0.015 0.000 1.026 173 S CA 0.865 59.074 58.200 0.015 0.000 0.972 173 S CB -1.521 61.688 63.200 0.014 0.000 0.814 173 S HN 0.016 nan 8.310 nan 0.000 0.477 174 L N 0.992 122.221 121.223 0.010 0.000 2.046 174 L HA 0.105 4.445 4.340 0.000 0.000 0.208 174 L C 2.293 179.170 176.870 0.012 0.000 1.077 174 L CA 1.557 56.403 54.840 0.009 0.000 0.747 174 L CB -0.882 41.181 42.059 0.006 0.000 0.896 174 L HN 0.409 nan 8.230 nan 0.000 0.432 175 L N 0.111 121.340 121.223 0.010 0.000 1.989 175 L HA -0.245 4.095 4.340 0.000 0.000 0.211 175 L C 2.583 179.471 176.870 0.030 0.000 1.071 175 L CA 2.178 57.026 54.840 0.013 0.000 0.749 175 L CB -1.051 41.010 42.059 0.002 0.000 0.890 175 L HN 0.408 nan 8.230 nan 0.000 0.431 176 K N -0.245 120.179 120.400 0.041 0.000 2.074 176 K HA -0.300 4.020 4.320 0.000 0.000 0.209 176 K C 2.335 178.961 176.600 0.043 0.000 1.048 176 K CA 2.161 58.485 56.287 0.061 0.000 0.926 176 K CB -0.185 32.355 32.500 0.067 0.000 0.713 176 K HN 0.408 nan 8.250 nan 0.000 0.444 177 K N 0.503 120.921 120.400 0.030 0.000 2.002 177 K HA -0.139 4.181 4.320 0.000 0.000 0.209 177 K C 2.057 178.668 176.600 0.018 0.000 1.048 177 K CA 1.383 57.684 56.287 0.022 0.000 0.930 177 K CB 0.055 32.564 32.500 0.016 0.000 0.714 177 K HN -0.050 nan 8.250 nan 0.000 0.438 178 K N 0.862 121.272 120.400 0.016 0.000 2.097 178 K HA -0.116 4.204 4.320 0.000 0.000 0.206 178 K C 2.115 178.723 176.600 0.014 0.000 1.049 178 K CA 1.148 57.442 56.287 0.012 0.000 0.933 178 K CB -0.298 32.206 32.500 0.008 0.000 0.717 178 K HN 0.272 nan 8.250 nan 0.000 0.442 179 L N 0.335 121.572 121.223 0.023 0.000 2.109 179 L HA -0.073 4.267 4.340 0.000 0.000 0.207 179 L C 2.728 179.610 176.870 0.021 0.000 1.086 179 L CA 0.918 55.773 54.840 0.025 0.000 0.760 179 L CB -0.341 41.744 42.059 0.045 0.000 0.910 179 L HN 0.174 nan 8.230 nan 0.000 0.437 180 R N 0.940 121.454 120.500 0.023 0.000 2.081 180 R HA -0.206 4.134 4.340 0.000 0.000 0.235 180 R C 1.901 178.208 176.300 0.011 0.000 1.131 180 R CA 1.729 57.840 56.100 0.017 0.000 0.960 180 R CB -0.216 30.096 30.300 0.020 0.000 0.856 180 R HN 0.344 nan 8.270 nan 0.000 0.436 181 E N 0.195 120.401 120.200 0.010 0.000 2.267 181 E HA -0.172 4.178 4.350 0.000 0.000 0.197 181 E C 0.536 177.138 176.600 0.003 0.000 0.998 181 E CA 1.256 57.659 56.400 0.006 0.000 0.830 181 E CB 0.120 29.823 29.700 0.006 0.000 0.751 181 E HN 0.557 nan 8.360 nan 0.000 0.491 182 E N 0.671 120.873 120.200 0.004 0.000 2.496 182 E HA 0.022 4.372 4.350 0.000 0.000 0.202 182 E C -0.745 175.855 176.600 -0.000 0.000 1.021 182 E CA -0.136 56.264 56.400 0.001 0.000 1.015 182 E CB 0.512 30.212 29.700 0.001 0.000 1.102 182 E HN 0.054 nan 8.360 nan 0.000 0.452 183 E N 0.524 120.725 120.200 0.000 0.000 2.228 183 E HA -0.216 4.134 4.350 0.000 0.000 0.213 183 E C -0.336 176.262 176.600 -0.004 0.000 1.282 183 E CA 1.143 57.541 56.400 -0.002 0.000 0.707 183 E CB -1.662 28.034 29.700 -0.006 0.000 1.150 183 E HN 0.302 nan 8.360 nan 0.000 0.362 184 T N -1.623 112.931 114.554 0.001 0.000 2.787 184 T HA 0.616 4.966 4.350 0.000 0.000 0.297 184 T C -1.007 173.696 174.700 0.005 0.000 1.221 184 T CA 0.176 62.275 62.100 -0.002 0.000 1.006 184 T CB 1.774 70.641 68.868 -0.001 0.000 1.328 184 T HN 0.214 nan 8.240 nan 0.000 0.509 185 S N 0.437 116.131 115.700 -0.009 0.000 2.667 185 S HA 0.455 4.925 4.470 0.000 0.000 0.292 185 S C 0.774 175.364 174.600 -0.018 0.000 1.126 185 S CA -0.369 57.831 58.200 -0.000 0.000 0.881 185 S CB 0.822 63.998 63.200 -0.041 0.000 1.132 185 S HN 0.979 nan 8.310 nan 0.000 0.492 186 Y N 0.883 121.190 120.300 0.012 0.000 2.224 186 Y HA -0.012 4.538 4.550 0.001 0.000 0.289 186 Y C 2.312 178.225 175.900 0.023 0.000 1.146 186 Y CA 1.731 59.834 58.100 0.004 0.000 1.182 186 Y CB -1.139 37.326 38.460 0.010 0.000 0.983 186 Y HN 0.707 nan 8.280 nan 0.000 0.524 187 S N -0.085 115.036 115.700 -0.964 0.000 2.402 187 S HA -0.223 4.247 4.470 0.000 0.000 0.229 187 S C 1.733 176.209 174.600 -0.207 0.000 1.021 187 S CA 1.145 58.977 58.200 -0.614 0.000 0.974 187 S CB -0.647 62.195 63.200 -0.597 0.000 0.800 187 S HN 0.711 nan 8.310 nan 0.000 0.484 188 Q N 0.941 120.653 119.800 -0.147 0.000 2.119 188 Q HA 0.139 4.479 4.340 0.000 0.000 0.201 188 Q C 2.225 178.212 176.000 -0.022 0.000 0.972 188 Q CA 1.387 57.160 55.803 -0.050 0.000 0.847 188 Q CB -0.471 28.247 28.738 -0.033 0.000 0.903 188 Q HN 0.549 nan 8.270 nan 0.000 0.433 189 L N -0.150 121.055 121.223 -0.030 0.000 2.093 189 L HA -0.159 4.181 4.340 0.000 0.000 0.208 189 L C 2.225 179.091 176.870 -0.007 0.000 1.085 189 L CA 0.333 55.167 54.840 -0.010 0.000 0.755 189 L CB -0.383 41.672 42.059 -0.006 0.000 0.904 189 L HN 0.259 nan 8.230 nan 0.000 0.435 190 L N -0.156 121.069 121.223 0.003 0.000 2.012 190 L HA -0.196 4.144 4.340 0.000 0.000 0.210 190 L C 2.512 179.403 176.870 0.036 0.000 1.073 190 L CA 2.116 56.981 54.840 0.042 0.000 0.748 190 L CB -0.852 41.269 42.059 0.103 0.000 0.891 190 L HN 0.143 nan 8.230 nan 0.000 0.431 191 T N -0.810 113.759 114.554 0.025 0.000 2.684 191 T HA -0.245 4.105 4.350 0.000 0.000 0.267 191 T C 1.763 176.414 174.700 -0.081 0.000 1.036 191 T CA 1.664 63.776 62.100 0.019 0.000 1.148 191 T CB -0.189 68.700 68.868 0.036 0.000 0.863 191 T HN 0.476 nan 8.240 nan 0.000 0.436 192 E N -0.181 119.990 120.200 -0.049 0.000 2.051 192 E HA -0.159 4.191 4.350 0.000 0.000 0.192 192 E C 2.340 178.883 176.600 -0.095 0.000 0.991 192 E CA 1.344 57.699 56.400 -0.074 0.000 0.799 192 E CB -0.171 29.551 29.700 0.038 0.000 0.748 192 E HN 0.474 nan 8.360 nan 0.000 0.449 193 C N 0.832 120.111 119.300 -0.035 0.000 2.429 193 C HA 0.002 4.462 4.460 0.000 0.000 0.277 193 C C 1.702 176.696 174.990 0.007 0.000 1.262 193 C CA -0.024 58.987 59.018 -0.012 0.000 1.733 193 C CB -1.033 26.704 27.740 -0.005 0.000 2.010 193 C HN 0.347 nan 8.230 nan 0.000 0.483 197 R N 1.873 122.408 120.500 0.059 0.000 2.092 197 R HA 0.108 4.448 4.340 0.000 0.000 0.231 197 R C 1.954 178.304 176.300 0.083 0.000 1.119 197 R CA 1.857 57.995 56.100 0.063 0.000 0.970 197 R CB -0.444 29.900 30.300 0.074 0.000 0.864 197 R HN 0.303 nan 8.270 nan 0.000 0.440 198 A N 0.445 123.371 122.820 0.176 0.000 1.892 198 A HA -0.178 4.142 4.320 0.000 0.000 0.218 198 A C 2.035 179.720 177.584 0.168 0.000 1.188 198 A CA 1.637 53.843 52.037 0.281 0.000 0.631 198 A CB -0.776 18.607 19.000 0.638 0.000 0.822 198 A HN 0.347 nan 8.150 nan 0.000 0.447 199 L N -0.277 120.994 121.223 0.080 0.000 2.141 199 L HA -0.172 4.168 4.340 0.000 0.000 0.209 199 L C 2.563 179.389 176.870 -0.072 0.000 1.094 199 L CA 1.974 56.741 54.840 -0.122 0.000 0.763 199 L CB -0.502 41.389 42.059 -0.280 0.000 0.908 199 L HN 0.490 nan 8.230 nan 0.000 0.437 200 Q N -1.216 118.562 119.800 -0.038 0.000 2.167 200 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 200 Q C 2.118 178.039 176.000 -0.132 0.000 0.970 200 Q CA 1.346 57.115 55.803 -0.057 0.000 0.855 200 Q CB -0.023 28.691 28.738 -0.041 0.000 0.911 200 Q HN 0.513 nan 8.270 nan 0.000 0.438 201 L N -0.411 120.721 121.223 -0.152 0.000 2.298 201 L HA -0.004 4.336 4.340 0.000 0.000 0.209 201 L C 2.144 178.844 176.870 -0.283 0.000 1.084 201 L CA 0.181 54.806 54.840 -0.359 0.000 0.816 201 L CB -0.090 41.815 42.059 -0.258 0.000 0.967 201 L HN 0.172 nan 8.230 nan 0.000 0.460 202 I N 0.468 120.993 120.570 -0.075 0.000 2.163 202 I HA -0.267 3.903 4.170 0.000 0.000 0.243 202 I C 2.366 178.496 176.117 0.022 0.000 1.085 202 I CA 1.702 63.005 61.300 0.005 0.000 1.347 202 I CB -0.200 37.813 38.000 0.021 0.000 1.044 202 I HN 0.196 nan 8.210 nan 0.000 0.408 203 V N -1.115 118.811 119.914 0.021 0.000 3.305 203 V HA 0.017 4.137 4.120 0.000 0.000 0.269 203 V C 1.058 177.162 176.094 0.016 0.000 1.157 203 V CA 0.551 62.883 62.300 0.054 0.000 1.157 203 V CB -1.167 30.706 31.823 0.084 0.000 0.772 203 V HN 0.137 nan 8.190 nan 0.000 0.498 204 I N 1.315 121.844 120.570 -0.069 0.000 2.440 204 I HA 0.273 4.444 4.170 0.000 0.000 0.294 204 I C 0.728 176.925 176.117 0.133 0.000 0.995 204 I CA -0.516 60.759 61.300 -0.041 0.000 1.306 204 I CB 0.727 38.556 38.000 -0.284 0.000 1.407 204 I HN 0.243 nan 8.210 nan 0.000 0.501 205 H N 5.315 124.451 119.070 0.110 0.000 2.928 205 H HA 0.065 4.621 4.556 0.000 0.000 0.338 205 H C 0.973 176.445 175.328 0.240 0.000 1.047 205 H CA 1.245 57.378 56.048 0.142 0.000 1.435 205 H CB 0.784 30.597 29.762 0.085 0.000 1.428 205 H HN 0.893 nan 8.280 nan 0.000 0.590 206 G N 4.396 112.895 108.800 -0.501 0.000 2.175 206 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 206 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 206 G C -0.233 174.546 174.900 -0.202 0.000 0.982 206 G CA 0.045 44.915 45.100 -0.384 0.000 0.641 206 G HN 0.523 nan 8.290 nan 0.000 0.527 207 F N 3.167 123.029 119.950 -0.147 0.000 2.291 207 F HA 0.553 5.080 4.527 -0.000 0.000 0.368 207 F C 1.209 176.961 175.800 -0.080 0.000 1.085 207 F CA -0.493 57.452 58.000 -0.092 0.000 1.165 207 F CB 0.989 39.955 39.000 -0.057 0.000 1.429 207 F HN 0.278 nan 8.300 nan 0.000 0.503 208 S N 2.131 117.818 115.700 -0.022 0.000 2.576 208 S HA 0.099 4.569 4.470 0.000 0.000 0.272 208 S C 1.484 176.087 174.600 0.006 0.000 1.352 208 S CA -0.785 57.406 58.200 -0.015 0.000 1.021 208 S CB 0.805 63.971 63.200 -0.055 0.000 0.887 208 S HN 0.370 nan 8.310 nan 0.000 0.542 209 I N 1.591 122.167 120.570 0.010 0.000 2.248 209 I HA -0.155 4.016 4.170 0.000 0.000 0.248 209 I C 2.347 178.435 176.117 -0.049 0.000 1.107 209 I CA 1.457 62.770 61.300 0.020 0.000 1.373 209 I CB -1.667 36.368 38.000 0.059 0.000 1.055 209 I HN 0.772 nan 8.210 nan 0.000 0.418 210 K N 0.020 120.394 120.400 -0.044 0.000 2.057 210 K HA -0.177 4.144 4.320 0.000 0.000 0.207 210 K C 2.291 178.820 176.600 -0.118 0.000 1.049 210 K CA 1.224 57.471 56.287 -0.067 0.000 0.931 210 K CB -0.179 32.295 32.500 -0.043 0.000 0.714 210 K HN 0.197 nan 8.250 nan 0.000 0.440 211 R N 0.858 121.287 120.500 -0.118 0.000 2.092 211 R HA -0.098 4.242 4.340 0.000 0.000 0.231 211 R C 2.083 178.324 176.300 -0.099 0.000 1.119 211 R CA 0.922 56.938 56.100 -0.140 0.000 0.970 211 R CB -0.049 30.114 30.300 -0.228 0.000 0.864 211 R HN -0.021 nan 8.270 nan 0.000 0.440 212 V N 1.003 120.867 119.914 -0.085 0.000 2.295 212 V HA -0.232 3.888 4.120 0.000 0.000 0.246 212 V C 2.474 178.294 176.094 -0.456 0.000 1.049 212 V CA 1.871 64.089 62.300 -0.137 0.000 1.024 212 V CB -0.758 30.994 31.823 -0.118 0.000 0.648 212 V HN 0.527 nan 8.190 nan 0.000 0.447 213 A N 0.010 122.401 122.820 -0.715 0.000 1.873 213 A HA -0.221 4.099 4.320 0.000 0.000 0.218 213 A C 2.407 179.868 177.584 -0.206 0.000 1.193 213 A CA 2.537 54.131 52.037 -0.739 0.000 0.629 213 A CB -0.920 17.852 19.000 -0.380 0.000 0.826 213 A HN 0.333 nan 8.150 nan 0.000 0.447 214 V N -0.067 119.749 119.914 -0.162 0.000 2.295 214 V HA -0.227 3.893 4.120 0.000 0.000 0.246 214 V C 2.748 178.789 176.094 -0.090 0.000 1.049 214 V CA 2.356 64.573 62.300 -0.138 0.000 1.024 214 V CB -0.875 30.848 31.823 -0.167 0.000 0.648 214 V HN 0.574 nan 8.190 nan 0.000 0.447 215 S N -1.263 114.400 115.700 -0.062 0.000 2.419 215 S HA -0.194 4.276 4.470 0.000 0.000 0.233 215 S C 1.645 176.260 174.600 0.025 0.000 1.016 215 S CA 1.633 59.834 58.200 0.003 0.000 0.974 215 S CB -0.408 62.833 63.200 0.068 0.000 0.786 215 S HN 0.675 nan 8.310 nan 0.000 0.492 216 C N 0.708 120.018 119.300 0.017 0.000 2.791 216 C HA 0.519 4.979 4.460 0.000 0.000 0.270 216 C C 1.838 176.820 174.990 -0.013 0.000 1.257 216 C CA -0.214 58.851 59.018 0.078 0.000 1.699 216 C CB -0.997 26.868 27.740 0.208 0.000 1.904 216 C HN 0.717 nan 8.230 nan 0.000 0.603 217 G N -0.154 108.621 108.800 -0.040 0.000 2.131 217 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 217 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 217 G C -0.383 174.420 174.900 -0.161 0.000 0.990 217 G CA -0.345 44.704 45.100 -0.084 0.000 0.671 217 G HN 0.526 nan 8.290 nan 0.000 0.521 218 Y N -0.263 120.142 120.300 0.176 0.000 2.330 218 Y HA 0.635 5.185 4.550 0.000 0.000 0.336 218 Y C 1.290 177.362 175.900 0.287 0.000 1.036 218 Y CA -0.684 57.579 58.100 0.272 0.000 1.125 218 Y CB 1.395 39.989 38.460 0.225 0.000 1.194 218 Y HN 0.192 nan 8.280 nan 0.000 0.469 219 H N -0.411 118.793 119.070 0.224 0.000 2.592 219 H HA 0.143 4.699 4.556 0.000 0.000 0.265 219 H C 0.399 175.823 175.328 0.160 0.000 0.955 219 H CA -0.020 56.110 56.048 0.137 0.000 1.175 219 H CB 0.650 30.459 29.762 0.079 0.000 1.433 219 H HN 0.351 nan 8.280 nan 0.000 0.537 220 S N 0.810 116.736 115.700 0.376 0.000 2.433 220 S HA 0.273 4.743 4.470 0.000 0.000 0.310 220 S C 1.527 176.309 174.600 0.302 0.000 1.097 220 S CA -0.420 57.957 58.200 0.296 0.000 1.103 220 S CB 0.668 64.050 63.200 0.303 0.000 0.992 220 S HN 0.172 nan 8.310 nan 0.000 0.469 221 V N 3.965 124.003 119.914 0.208 0.000 2.453 221 V HA 0.020 4.140 4.120 0.000 0.000 0.247 221 V C 2.081 178.306 176.094 0.219 0.000 1.048 221 V CA 1.840 64.266 62.300 0.209 0.000 1.049 221 V CB -1.325 30.578 31.823 0.132 0.000 0.672 221 V HN 0.739 nan 8.190 nan 0.000 0.457 222 S N -0.185 115.624 115.700 0.181 0.000 2.365 222 S HA -0.213 4.258 4.470 0.000 0.000 0.225 222 S C 1.824 176.561 174.600 0.228 0.000 1.039 222 S CA 2.276 60.577 58.200 0.168 0.000 1.033 222 S CB -0.652 62.626 63.200 0.130 0.000 0.887 222 S HN 0.817 nan 8.310 nan 0.000 0.447 223 Y N 1.409 121.773 120.300 0.107 0.000 2.114 223 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 223 Y C 2.042 177.951 175.900 0.015 0.000 1.143 223 Y CA 1.212 59.375 58.100 0.105 0.000 1.135 223 Y CB -1.105 37.453 38.460 0.164 0.000 0.980 223 Y HN 0.300 nan 8.280 nan 0.000 0.499 224 F N 0.363 120.118 119.950 -0.326 0.000 2.065 224 F HA -0.278 4.250 4.527 0.001 0.000 0.298 224 F C 2.192 177.825 175.800 -0.278 0.000 1.112 224 F CA 2.049 59.630 58.000 -0.698 0.000 1.212 224 F CB -0.876 37.863 39.000 -0.434 0.000 0.975 224 F HN 0.067 nan 8.300 nan 0.000 0.476 225 I N -0.921 119.515 120.570 -0.224 0.000 2.208 225 I HA -0.338 3.832 4.170 0.000 0.000 0.245 225 I C 2.352 178.412 176.117 -0.096 0.000 1.097 225 I CA 1.842 63.011 61.300 -0.219 0.000 1.363 225 I CB -0.758 37.231 38.000 -0.018 0.000 1.051 225 I HN 0.290 nan 8.210 nan 0.000 0.413 226 Y N 1.350 121.590 120.300 -0.101 0.000 2.097 226 Y HA -0.272 4.278 4.550 -0.001 0.000 0.282 226 Y C 2.461 178.302 175.900 -0.098 0.000 1.152 226 Y CA 1.938 60.015 58.100 -0.037 0.000 1.136 226 Y CB -0.431 38.071 38.460 0.071 0.000 0.975 226 Y HN -0.132 nan 8.280 nan 0.000 0.498 227 V N 0.263 120.080 119.914 -0.162 0.000 2.287 227 V HA -0.330 3.790 4.120 0.000 0.000 0.248 227 V C 2.207 178.150 176.094 -0.253 0.000 1.053 227 V CA 2.215 64.353 62.300 -0.270 0.000 1.027 227 V CB -1.155 30.449 31.823 -0.365 0.000 0.646 227 V HN 0.558 nan 8.190 nan 0.000 0.447 228 F N 1.134 120.797 119.950 -0.478 0.000 2.095 228 F HA -0.267 4.260 4.527 0.000 0.000 0.298 228 F C 2.725 178.455 175.800 -0.118 0.000 1.104 228 F CA 2.388 60.193 58.000 -0.324 0.000 1.232 228 F CB -0.172 38.437 39.000 -0.652 0.000 0.987 228 F HN -0.037 nan 8.300 nan 0.000 0.475 229 R N 0.399 120.958 120.500 0.099 0.000 2.096 229 R HA -0.178 4.162 4.340 0.000 0.000 0.235 229 R C 1.900 178.131 176.300 -0.114 0.000 1.127 229 R CA 1.884 58.011 56.100 0.045 0.000 0.968 229 R CB -0.414 29.890 30.300 0.007 0.000 0.861 229 R HN 0.248 nan 8.270 nan 0.000 0.440 230 N N -0.339 118.214 118.700 -0.246 0.000 2.244 230 N HA -0.188 4.552 4.740 0.000 0.000 0.183 230 N C 1.270 176.635 175.510 -0.242 0.000 1.016 230 N CA 1.159 54.052 53.050 -0.262 0.000 0.866 230 N CB -0.333 37.958 38.487 -0.327 0.000 0.980 230 N HN 0.341 nan 8.380 nan 0.000 0.430 231 Y N -0.615 119.429 120.300 -0.427 0.000 2.269 231 Y HA -0.057 4.494 4.550 0.001 0.000 0.294 231 Y C 1.331 176.775 175.900 -0.759 0.000 1.120 231 Y CA 1.365 59.089 58.100 -0.627 0.000 1.159 231 Y CB -0.018 37.951 38.460 -0.819 0.000 1.024 231 Y HN 0.023 nan 8.280 nan 0.000 0.532 232 Y N -0.504 119.648 120.300 -0.247 0.000 2.507 232 Y HA 0.365 4.915 4.550 0.001 0.000 0.263 232 Y C 1.242 177.076 175.900 -0.109 0.000 1.093 232 Y CA 0.186 58.136 58.100 -0.251 0.000 1.285 232 Y CB 0.542 38.685 38.460 -0.528 0.000 1.115 232 Y HN 0.139 nan 8.280 nan 0.000 0.533 236 P HA -0.141 nan 4.420 nan 0.000 0.216 236 P C 1.918 179.099 177.300 -0.199 0.000 1.153 236 P CA 2.475 65.121 63.100 -0.756 0.000 0.858 236 P CB -0.348 30.886 31.700 -0.777 0.000 0.789 237 T N -3.178 111.318 114.554 -0.096 0.000 2.915 237 T HA -0.116 4.234 4.350 0.000 0.000 0.269 237 T C 1.670 176.383 174.700 0.021 0.000 1.071 237 T CA 1.123 63.214 62.100 -0.016 0.000 1.132 237 T CB -0.801 68.064 68.868 -0.004 0.000 0.878 237 T HN 0.185 nan 8.240 nan 0.000 0.479 238 E N -0.099 120.127 120.200 0.044 0.000 2.046 238 E HA -0.013 4.337 4.350 0.000 0.000 0.190 238 E C 1.799 178.457 176.600 0.096 0.000 0.982 238 E CA 0.897 57.337 56.400 0.068 0.000 0.800 238 E CB -0.310 29.440 29.700 0.083 0.000 0.756 238 E HN 0.637 nan 8.360 nan 0.000 0.449 239 Y N 1.602 121.927 120.300 0.040 0.000 2.181 239 Y HA -0.308 4.242 4.550 -0.000 0.000 0.288 239 Y C 2.504 178.409 175.900 0.009 0.000 1.146 239 Y CA 2.010 60.140 58.100 0.050 0.000 1.164 239 Y CB 0.055 38.596 38.460 0.135 0.000 0.982 239 Y HN 0.017 nan 8.280 nan 0.000 0.515 240 Q N 0.105 120.012 119.800 0.178 0.000 2.096 240 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 240 Q C 1.823 177.836 176.000 0.022 0.000 0.982 240 Q CA 2.295 58.160 55.803 0.103 0.000 0.850 240 Q CB -0.080 28.697 28.738 0.065 0.000 0.901 240 Q HN 0.616 nan 8.270 nan 0.000 0.422 241 E N -0.744 119.458 120.200 0.004 0.000 2.285 241 E HA -0.095 4.256 4.350 0.000 0.000 0.194 241 E C 1.904 178.473 176.600 -0.051 0.000 0.997 241 E CA 0.232 56.623 56.400 -0.014 0.000 0.845 241 E CB 0.113 29.811 29.700 -0.003 0.000 0.782 241 E HN 0.193 nan 8.360 nan 0.000 0.491 242 R N 0.542 120.980 120.500 -0.104 0.000 2.080 242 R HA -0.059 4.281 4.340 0.000 0.000 0.222 242 R C 2.448 178.632 176.300 -0.193 0.000 1.107 242 R CA 1.436 57.443 56.100 -0.155 0.000 0.980 242 R CB 0.076 30.248 30.300 -0.213 0.000 0.879 242 R HN 0.150 nan 8.270 nan 0.000 0.439 243 S N -0.163 115.378 115.700 -0.265 0.000 2.428 243 S HA 0.004 4.474 4.470 0.000 0.000 0.230 243 S C 2.054 176.608 174.600 -0.076 0.000 1.014 243 S CA 0.729 58.810 58.200 -0.197 0.000 0.957 243 S CB 0.120 63.201 63.200 -0.199 0.000 0.784 243 S HN 0.360 nan 8.310 nan 0.000 0.499 244 A N 1.365 124.157 122.820 -0.047 0.000 1.929 244 A HA 0.106 4.426 4.320 0.000 0.000 0.216 244 A C 2.475 180.048 177.584 -0.019 0.000 1.176 244 A CA 1.643 53.673 52.037 -0.012 0.000 0.628 244 A CB -1.605 17.400 19.000 0.008 0.000 0.816 244 A HN 0.818 nan 8.150 nan 0.000 0.444 245 Q N -0.361 119.419 119.800 -0.033 0.000 2.561 245 Q HA 0.134 4.474 4.340 0.000 0.000 0.217 245 Q C 0.981 176.962 176.000 -0.032 0.000 0.980 245 Q CA 1.354 57.140 55.803 -0.030 0.000 0.927 245 Q CB -0.649 28.069 28.738 -0.034 0.000 0.980 245 Q HN 0.813 nan 8.270 nan 0.000 0.525 246 R N 0.000 120.479 120.500 -0.036 0.000 2.786 246 R HA 0.000 4.340 4.340 0.000 0.000 0.208 246 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 246 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535