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 2eqx_1_A DATA FIRST_RESID 151 DATA SEQUENCE GSSGSSGVQV GNCLQVMWLA DRHSDPELYT AAKHCAKTHL AQLQNTEEFL DATA SEQUENCE HLPHRLLTDI ISDGVPCSQN PTEAIEAWIN FNKEEREAFA ESLRTSLKEI DATA SEQUENCE GENVH 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 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 151 G C 0.000 174.901 174.900 0.002 0.000 0.946 151 G CA 0.000 45.101 45.100 0.001 0.000 0.502 152 S N 0.406 116.107 115.700 0.002 0.000 2.946 152 S HA -0.197 4.274 4.470 0.003 0.000 0.349 152 S C -0.420 174.182 174.600 0.003 0.000 1.189 152 S CA 1.135 59.336 58.200 0.002 0.000 1.285 152 S CB 0.121 63.322 63.200 0.002 0.000 1.010 152 S HN -0.095 8.216 8.310 0.002 0.000 0.538 153 S N 3.681 119.383 115.700 0.003 0.000 2.541 153 S HA 0.280 4.752 4.470 0.003 0.000 0.280 153 S C -1.317 173.286 174.600 0.004 0.000 1.112 153 S CA 0.198 58.400 58.200 0.003 0.000 0.925 153 S CB 1.571 64.772 63.200 0.003 0.000 1.067 153 S HN -0.071 8.241 8.310 0.003 0.000 0.479 154 G N 3.326 112.128 108.800 0.004 0.000 2.682 154 G HA2 0.217 4.180 3.960 0.005 0.000 0.303 154 G HA3 0.217 4.180 3.960 0.006 0.000 0.303 154 G C -2.080 172.823 174.900 0.005 0.000 1.341 154 G CA 0.208 45.312 45.100 0.005 0.000 0.784 154 G HN 0.043 8.335 8.290 0.004 0.000 0.497 155 S N -1.485 114.219 115.700 0.006 0.000 2.671 155 S HA 0.225 4.698 4.470 0.006 0.000 0.299 155 S C -0.477 174.128 174.600 0.009 0.000 1.116 155 S CA -0.751 57.453 58.200 0.007 0.000 0.912 155 S CB 1.224 64.427 63.200 0.006 0.000 1.130 155 S HN -0.145 8.170 8.310 0.007 0.000 0.501 156 S N 2.330 118.036 115.700 0.009 0.000 2.510 156 S HA 0.178 4.655 4.470 0.013 0.000 0.279 156 S C -0.394 174.215 174.600 0.014 0.000 1.284 156 S CA 0.214 58.421 58.200 0.012 0.000 1.059 156 S CB 0.386 63.593 63.200 0.011 0.000 0.901 156 S HN 0.211 8.526 8.310 0.008 0.000 0.491 157 G N 3.424 112.235 108.800 0.018 0.000 3.190 157 G HA2 0.201 4.172 3.960 0.019 0.000 0.191 157 G HA3 0.201 4.172 3.960 0.019 0.000 0.191 157 G C -1.810 173.107 174.900 0.029 0.000 1.523 157 G CA 0.183 45.296 45.100 0.021 0.000 0.842 157 G HN 0.362 8.663 8.290 0.019 0.000 0.782 158 V N 1.966 121.900 119.914 0.033 0.000 2.823 158 V HA 0.172 4.320 4.120 0.046 0.000 0.312 158 V C -1.374 174.748 176.094 0.047 0.000 1.072 158 V CA -0.886 61.440 62.300 0.043 0.000 0.937 158 V CB 1.897 33.748 31.823 0.047 0.000 1.013 158 V HN -0.016 8.192 8.190 0.029 0.000 0.430 159 Q N 1.678 121.510 119.800 0.053 0.000 2.331 159 Q HA 0.239 4.612 4.340 0.056 0.000 0.272 159 Q C -0.432 175.607 176.000 0.066 0.000 1.062 159 Q CA -1.031 54.804 55.803 0.052 0.000 0.806 159 Q CB 3.727 32.485 28.738 0.035 0.000 1.312 159 Q HN 0.037 8.341 8.270 0.057 0.000 0.431 160 V N 4.384 124.346 119.914 0.080 0.000 2.418 160 V HA -0.485 3.710 4.120 0.125 0.000 0.258 160 V C 0.358 176.493 176.094 0.068 0.000 1.088 160 V CA 3.161 65.519 62.300 0.096 0.000 1.091 160 V CB 0.173 32.048 31.823 0.086 0.000 0.669 160 V HN 0.832 9.071 8.190 0.082 0.000 0.461 161 G N -3.229 105.598 108.800 0.045 0.000 2.394 161 G HA2 -0.250 3.733 3.960 0.040 0.000 0.215 161 G HA3 -0.250 3.726 3.960 0.027 0.000 0.215 161 G C -0.124 174.808 174.900 0.053 0.000 1.165 161 G CA 1.299 46.423 45.100 0.040 0.000 0.784 161 G HN 0.164 8.436 8.290 0.035 0.039 0.535 162 N N -0.650 118.083 118.700 0.054 0.000 2.273 162 N HA 0.205 4.979 4.740 0.057 0.000 0.231 162 N C 0.382 175.941 175.510 0.082 0.000 1.134 162 N CA -0.766 52.320 53.050 0.060 0.000 0.856 162 N CB 0.618 39.132 38.487 0.046 0.000 1.068 162 N HN -0.120 8.201 8.380 0.050 0.089 0.510 163 C N 0.125 119.482 119.300 0.094 0.000 2.466 163 C HA -0.183 4.339 4.460 0.103 0.000 0.278 163 C C 0.844 175.924 174.990 0.149 0.000 1.288 163 C CA 2.807 61.892 59.018 0.112 0.000 1.722 163 C CB -0.597 27.208 27.740 0.109 0.000 2.017 163 C HN -0.009 8.087 8.230 0.089 0.187 0.488 164 L N 1.570 122.890 121.223 0.163 0.000 1.970 164 L HA -0.374 4.116 4.340 0.249 0.000 0.212 164 L C 2.417 179.427 176.870 0.234 0.000 1.071 164 L CA 2.901 57.871 54.840 0.216 0.000 0.751 164 L CB -1.015 41.172 42.059 0.213 0.000 0.889 164 L HN -0.221 8.095 8.230 0.144 0.000 0.432 165 Q N -1.538 118.351 119.800 0.148 0.000 2.077 165 Q HA -0.367 4.016 4.340 0.072 0.000 0.206 165 Q C 2.138 178.258 176.000 0.201 0.000 0.989 165 Q CA 2.921 58.795 55.803 0.118 0.000 0.853 165 Q CB -0.984 27.780 28.738 0.045 0.000 0.907 165 Q HN -0.045 8.293 8.270 0.113 0.000 0.418 166 V N -0.353 119.665 119.914 0.173 0.000 2.216 166 V HA -0.591 3.627 4.120 0.163 0.000 0.243 166 V C 1.759 177.992 176.094 0.231 0.000 1.044 166 V CA 4.701 67.106 62.300 0.175 0.000 0.995 166 V CB -0.137 31.763 31.823 0.128 0.000 0.633 166 V HN -0.685 7.589 8.190 0.143 0.002 0.446 167 M N -0.154 119.599 119.600 0.254 0.000 2.143 167 M HA -0.504 4.203 4.480 0.378 0.000 0.258 167 M C 1.657 178.164 176.300 0.344 0.000 1.071 167 M CA 3.869 59.390 55.300 0.368 0.000 1.088 167 M CB -0.323 32.483 32.600 0.343 0.000 1.360 167 M HN 0.052 8.471 8.290 0.216 0.000 0.404 168 W N 0.256 121.625 121.300 0.115 0.000 2.304 168 W HA -0.487 4.159 4.660 -0.024 0.000 0.328 168 W C 1.713 178.174 176.519 -0.096 0.000 1.242 168 W CA 4.564 61.909 57.345 0.001 0.000 1.243 168 W CB 0.050 29.521 29.460 0.018 0.000 1.170 168 W HN 0.248 8.576 8.180 0.442 0.117 0.460 169 L N -2.423 119.062 121.223 0.436 0.000 2.043 169 L HA -0.608 3.867 4.340 0.226 0.000 0.212 169 L C 2.465 179.371 176.870 0.061 0.000 1.075 169 L CA 3.585 58.587 54.840 0.271 0.000 0.752 169 L CB -0.646 41.657 42.059 0.407 0.000 0.891 169 L HN -0.508 8.040 8.230 0.530 0.000 0.432 170 A N -1.506 121.389 122.820 0.125 0.000 1.869 170 A HA -0.526 3.909 4.320 0.191 0.000 0.218 170 A C 1.945 179.419 177.584 -0.185 0.000 1.203 170 A CA 3.451 55.535 52.037 0.078 0.000 0.638 170 A CB -1.031 18.062 19.000 0.154 0.000 0.831 170 A HN 0.153 8.408 8.150 0.182 0.004 0.450 171 D N -1.608 118.445 120.400 -0.579 0.000 2.123 171 D HA -0.263 3.858 4.640 -0.865 0.000 0.196 171 D C 2.879 178.805 176.300 -0.623 0.000 0.992 171 D CA 2.978 56.401 54.000 -0.961 0.000 0.833 171 D CB -0.003 39.795 40.800 -1.671 0.000 0.954 171 D HN -0.189 7.853 8.370 -0.547 0.000 0.455 172 R N -1.884 118.215 120.500 -0.668 0.000 2.189 172 R HA -0.178 3.825 4.340 -0.563 0.000 0.223 172 R C 1.174 177.143 176.300 -0.552 0.000 1.092 172 R CA 1.478 57.182 56.100 -0.661 0.000 0.989 172 R CB -0.207 29.629 30.300 -0.773 0.000 0.876 172 R HN -0.431 7.336 8.270 -0.686 0.092 0.457 173 H N -3.248 115.733 119.070 -0.149 0.000 2.488 173 H HA 0.258 4.771 4.556 -0.071 0.000 0.294 173 H C -1.068 174.210 175.328 -0.083 0.000 1.088 173 H CA -1.945 54.053 56.048 -0.084 0.000 1.086 173 H CB -1.153 28.584 29.762 -0.041 0.000 1.569 173 H HN -0.609 7.277 8.280 -0.373 0.171 0.548 174 S N -0.776 114.883 115.700 -0.068 0.000 3.549 174 S HA -0.390 4.020 4.470 -0.099 0.000 0.366 174 S C -0.666 173.933 174.600 -0.001 0.000 1.012 174 S CA 1.353 59.521 58.200 -0.053 0.000 1.141 174 S CB -0.900 62.282 63.200 -0.030 0.000 0.910 174 S HN -0.449 7.586 8.310 -0.172 0.172 0.471 175 D N 0.217 120.625 120.400 0.013 0.000 2.467 175 D HA 0.398 5.065 4.640 0.046 0.000 0.220 175 D C -0.872 175.487 176.300 0.099 0.000 1.103 175 D CA -2.993 51.041 54.000 0.057 0.000 0.886 175 D CB 1.107 41.957 40.800 0.084 0.000 1.025 175 D HN 0.060 8.293 8.370 -0.034 0.116 0.514 176 P HA -0.084 4.430 4.420 0.156 0.000 0.215 176 P C 1.377 178.699 177.300 0.037 0.000 1.157 176 P CA 1.724 64.875 63.100 0.085 0.000 0.859 176 P CB 0.935 32.659 31.700 0.040 0.000 0.786 177 E N -0.556 119.654 120.200 0.017 0.000 2.048 177 E HA -0.425 3.902 4.350 -0.038 0.000 0.202 177 E C 2.317 178.910 176.600 -0.012 0.000 1.021 177 E CA 2.908 59.302 56.400 -0.011 0.000 0.825 177 E CB -1.537 28.162 29.700 -0.002 0.000 0.756 177 E HN 0.366 8.739 8.360 0.023 0.000 0.454 178 L N -0.455 120.789 121.223 0.035 0.000 1.973 178 L HA -0.251 4.104 4.340 0.025 0.000 0.208 178 L C 1.639 178.562 176.870 0.087 0.000 1.073 178 L CA 2.365 57.239 54.840 0.055 0.000 0.746 178 L CB -0.796 41.314 42.059 0.085 0.000 0.891 178 L HN -0.455 7.803 8.230 0.048 0.000 0.433 179 Y N -0.944 119.344 120.300 -0.020 0.000 2.062 179 Y HA -0.562 3.986 4.550 -0.002 0.000 0.273 179 Y C 2.080 177.947 175.900 -0.054 0.000 1.206 179 Y CA 2.668 60.752 58.100 -0.027 0.000 1.125 179 Y CB -0.826 37.608 38.460 -0.043 0.000 0.951 179 Y HN -0.223 8.192 8.280 0.224 0.000 0.501 180 T N 0.898 115.340 114.554 -0.187 0.000 2.652 180 T HA -0.512 3.553 4.350 -0.475 0.000 0.267 180 T C 1.428 175.839 174.700 -0.482 0.000 1.039 180 T CA 4.814 66.674 62.100 -0.400 0.000 1.153 180 T CB -0.218 68.443 68.868 -0.344 0.000 0.863 180 T HN 0.217 8.327 8.240 -0.027 0.114 0.428 181 A N 1.704 124.347 122.820 -0.295 0.000 1.842 181 A HA -0.423 3.724 4.320 -0.289 0.000 0.217 181 A C 1.481 179.008 177.584 -0.096 0.000 1.206 181 A CA 3.223 55.138 52.037 -0.204 0.000 0.630 181 A CB -1.018 17.928 19.000 -0.089 0.000 0.839 181 A HN -0.497 7.475 8.150 -0.197 0.060 0.447 182 A N -2.027 120.778 122.820 -0.027 0.000 1.892 182 A HA -0.381 3.967 4.320 0.047 0.000 0.218 182 A C 1.984 179.582 177.584 0.025 0.000 1.188 182 A CA 3.079 55.137 52.037 0.035 0.000 0.631 182 A CB -0.928 18.127 19.000 0.092 0.000 0.822 182 A HN -0.180 7.962 8.150 -0.014 0.000 0.447 183 K N -0.736 119.632 120.400 -0.053 0.000 2.059 183 K HA -0.449 3.851 4.320 -0.034 0.000 0.212 183 K C 2.256 178.874 176.600 0.031 0.000 1.050 183 K CA 3.246 59.479 56.287 -0.091 0.000 0.927 183 K CB -0.222 32.040 32.500 -0.395 0.000 0.714 183 K HN -0.028 8.055 8.250 -0.103 0.105 0.447 184 H N -0.605 118.386 119.070 -0.131 0.000 2.267 184 H HA -0.363 4.118 4.556 -0.125 0.000 0.297 184 H C 2.016 177.280 175.328 -0.107 0.000 1.080 184 H CA 2.905 58.885 56.048 -0.115 0.000 1.278 184 H CB 0.184 29.886 29.762 -0.100 0.000 1.365 184 H HN 0.041 8.351 8.280 0.055 0.002 0.489 185 C N -1.906 117.434 119.300 0.068 0.000 2.401 185 C HA -0.459 3.953 4.460 -0.081 0.000 0.286 185 C C 1.317 176.299 174.990 -0.013 0.000 1.332 185 C CA 4.057 63.077 59.018 0.002 0.000 1.795 185 C CB -1.026 26.757 27.740 0.072 0.000 1.922 185 C HN -0.317 7.971 8.230 0.096 0.000 0.520 186 A N -0.209 122.623 122.820 0.021 0.000 1.854 186 A HA -0.265 4.095 4.320 0.066 0.000 0.214 186 A C 0.473 178.045 177.584 -0.020 0.000 1.192 186 A CA 2.835 54.893 52.037 0.035 0.000 0.611 186 A CB -0.427 18.616 19.000 0.071 0.000 0.832 186 A HN -0.332 7.675 8.150 0.035 0.164 0.442 187 K N -2.405 117.964 120.400 -0.051 0.000 2.113 187 K HA -0.324 3.962 4.320 -0.057 0.000 0.208 187 K C 2.735 179.260 176.600 -0.124 0.000 1.047 187 K CA 2.691 58.927 56.287 -0.084 0.000 0.928 187 K CB -0.389 32.041 32.500 -0.117 0.000 0.716 187 K HN -0.494 7.733 8.250 -0.039 0.000 0.446 188 T N -0.992 113.440 114.554 -0.203 0.000 2.857 188 T HA -0.184 4.032 4.350 -0.223 0.000 0.266 188 T C 0.698 175.206 174.700 -0.321 0.000 1.048 188 T CA 2.605 64.508 62.100 -0.329 0.000 1.139 188 T CB 0.345 68.894 68.868 -0.532 0.000 0.874 188 T HN -0.461 7.648 8.240 -0.195 0.014 0.455 189 H N -0.185 118.866 119.070 -0.032 0.000 2.412 189 H HA 0.313 4.843 4.556 -0.044 0.000 0.239 189 H C -1.092 174.194 175.328 -0.070 0.000 1.388 189 H CA -2.536 53.487 56.048 -0.041 0.000 1.148 189 H CB -0.616 29.132 29.762 -0.023 0.000 1.637 189 H HN -0.384 7.693 8.280 -0.190 0.089 0.542 190 L N 0.520 121.733 121.223 -0.015 0.000 2.072 190 L HA -0.261 4.029 4.340 -0.138 -0.033 0.205 190 L C 1.070 177.809 176.870 -0.218 0.000 1.079 190 L CA 2.588 57.347 54.840 -0.135 0.000 0.752 190 L CB 0.158 42.135 42.059 -0.137 0.000 0.906 190 L HN -0.367 7.850 8.230 -0.022 0.000 0.436 191 A N -1.664 121.086 122.820 -0.118 0.000 1.859 191 A HA -0.483 3.749 4.320 -0.147 0.000 0.217 191 A C 1.842 179.363 177.584 -0.105 0.000 1.198 191 A CA 3.294 55.265 52.037 -0.110 0.000 0.629 191 A CB -0.935 18.039 19.000 -0.044 0.000 0.830 191 A HN 0.152 8.267 8.150 -0.060 0.000 0.446 192 Q N -4.255 115.511 119.800 -0.056 0.000 2.389 192 Q HA -0.251 4.065 4.340 -0.039 0.000 0.213 192 Q C 1.650 177.623 176.000 -0.046 0.000 0.989 192 Q CA 2.337 58.114 55.803 -0.043 0.000 0.891 192 Q CB -0.794 27.922 28.738 -0.037 0.000 0.923 192 Q HN 0.438 8.693 8.270 -0.024 0.000 0.455 193 L N -6.435 114.721 121.223 -0.111 0.000 2.470 193 L HA 0.187 4.532 4.340 0.007 0.000 0.219 193 L C 2.306 179.020 176.870 -0.260 0.000 1.071 193 L CA 0.533 55.304 54.840 -0.115 0.000 0.850 193 L CB 0.929 42.930 42.059 -0.098 0.000 1.040 193 L HN -0.297 7.633 8.230 -0.156 0.207 0.475 194 Q N 0.805 120.307 119.800 -0.496 0.000 2.226 194 Q HA -0.281 3.609 4.340 -0.749 0.000 0.204 194 Q C 1.208 177.200 176.000 -0.013 0.000 0.975 194 Q CA 2.784 58.326 55.803 -0.436 0.000 0.866 194 Q CB -0.239 28.292 28.738 -0.345 0.000 0.915 194 Q HN 0.411 8.203 8.270 -0.431 0.219 0.440 195 N N -0.103 118.590 118.700 -0.012 0.000 2.383 195 N HA 0.084 4.866 4.740 0.070 0.000 0.192 195 N C -0.896 174.665 175.510 0.085 0.000 1.141 195 N CA 0.246 53.324 53.050 0.047 0.000 0.851 195 N CB 0.885 39.383 38.487 0.020 0.000 0.976 195 N HN -0.357 7.953 8.380 -0.064 0.031 0.465 196 T N -2.729 111.899 114.554 0.123 0.000 2.949 196 T HA 0.330 4.751 4.350 0.119 0.000 0.287 196 T C 0.541 175.384 174.700 0.237 0.000 1.034 196 T CA -1.955 60.236 62.100 0.152 0.000 1.018 196 T CB 2.748 71.694 68.868 0.131 0.000 1.135 196 T HN -0.454 7.645 8.240 0.119 0.211 0.532 197 E N 0.858 121.187 120.200 0.215 0.000 2.021 197 E HA -0.257 4.295 4.350 0.337 0.000 0.189 197 E C 2.015 178.823 176.600 0.347 0.000 0.980 197 E CA 3.360 59.944 56.400 0.306 0.000 0.803 197 E CB -0.472 29.382 29.700 0.256 0.000 0.766 197 E HN 0.444 8.897 8.360 0.156 0.000 0.449 198 E N -0.303 120.010 120.200 0.189 0.000 2.119 198 E HA -0.419 3.948 4.350 0.029 0.000 0.221 198 E C 1.961 178.700 176.600 0.232 0.000 1.062 198 E CA 3.194 59.673 56.400 0.133 0.000 0.894 198 E CB -0.500 29.249 29.700 0.081 0.000 0.785 198 E HN 0.184 8.618 8.360 0.123 0.000 0.472 199 F N -1.410 118.632 119.950 0.153 0.000 2.063 199 F HA -0.376 4.271 4.527 0.200 0.000 0.298 199 F C 2.071 178.058 175.800 0.311 0.000 1.105 199 F CA 3.101 61.226 58.000 0.207 0.000 1.215 199 F CB 0.019 39.127 39.000 0.180 0.000 0.972 199 F HN -0.813 7.723 8.300 0.393 0.000 0.483 200 L N -4.053 117.265 121.223 0.158 0.000 2.275 200 L HA -0.480 3.737 4.340 -0.205 0.000 0.215 200 L C 1.157 177.670 176.870 -0.595 0.000 1.119 200 L CA 2.488 57.226 54.840 -0.170 0.000 0.790 200 L CB -0.843 41.234 42.059 0.030 0.000 0.919 200 L HN -0.351 8.051 8.230 0.402 0.069 0.443 201 H N -4.047 114.828 119.070 -0.324 0.000 2.535 201 H HA -0.100 4.059 4.556 -0.663 0.000 0.273 201 H C 0.402 175.602 175.328 -0.213 0.000 0.983 201 H CA 1.267 57.088 56.048 -0.378 0.000 1.238 201 H CB 0.416 30.052 29.762 -0.210 0.000 1.412 201 H HN -0.350 7.818 8.280 0.107 0.177 0.562 202 L N -0.323 120.939 121.223 0.064 0.000 2.467 202 L HA 0.053 4.519 4.340 0.211 0.000 0.270 202 L C -0.606 176.490 176.870 0.376 0.000 1.205 202 L CA -1.423 53.554 54.840 0.228 0.000 0.828 202 L CB -0.649 41.541 42.059 0.218 0.000 1.101 202 L HN -0.614 7.463 8.230 0.048 0.181 0.479 203 P HA 0.047 4.657 4.420 0.317 0.000 0.296 203 P C -0.425 177.093 177.300 0.363 0.000 1.295 203 P CA -0.278 63.026 63.100 0.340 0.000 0.754 203 P CB 0.960 32.801 31.700 0.234 0.000 1.311 204 H N -0.428 118.671 119.070 0.047 0.000 2.451 204 H HA -0.076 4.121 4.556 -0.597 0.000 0.294 204 H C 1.733 176.858 175.328 -0.339 0.000 1.028 204 H CA 3.630 59.479 56.048 -0.333 0.000 1.349 204 H CB 0.984 30.360 29.762 -0.644 0.000 1.444 204 H HN 0.244 8.640 8.280 0.194 0.000 0.538 205 R N 0.095 120.365 120.500 -0.383 0.000 2.083 205 R HA -0.289 3.725 4.340 -0.543 0.000 0.237 205 R C 2.158 178.284 176.300 -0.290 0.000 1.137 205 R CA 3.297 59.163 56.100 -0.389 0.000 0.951 205 R CB -1.235 28.919 30.300 -0.242 0.000 0.851 205 R HN 0.392 8.558 8.270 -0.173 0.000 0.434 206 L N -3.471 117.639 121.223 -0.188 0.000 1.976 206 L HA -0.158 4.175 4.340 -0.012 0.000 0.209 206 L C 2.407 179.205 176.870 -0.119 0.000 1.071 206 L CA 3.475 58.270 54.840 -0.074 0.000 0.746 206 L CB -1.159 40.928 42.059 0.045 0.000 0.890 206 L HN -0.021 8.118 8.230 -0.151 0.000 0.432 207 L N -1.295 119.779 121.223 -0.250 0.000 1.990 207 L HA -0.425 3.801 4.340 -0.189 0.000 0.213 207 L C 1.707 178.395 176.870 -0.302 0.000 1.072 207 L CA 3.478 58.102 54.840 -0.359 0.000 0.755 207 L CB -0.622 40.912 42.059 -0.875 0.000 0.889 207 L HN -0.581 7.495 8.230 -0.257 0.000 0.432 208 T N 1.654 115.963 114.554 -0.409 0.000 2.665 208 T HA -0.513 3.681 4.350 -0.259 0.000 0.268 208 T C 1.720 176.300 174.700 -0.201 0.000 1.035 208 T CA 5.923 67.821 62.100 -0.337 0.000 1.151 208 T CB -0.284 68.254 68.868 -0.550 0.000 0.862 208 T HN 0.169 7.978 8.240 -0.541 0.106 0.438 209 D N 1.676 121.971 120.400 -0.174 0.000 2.106 209 D HA -0.320 4.262 4.640 -0.097 0.000 0.191 209 D C 2.202 178.445 176.300 -0.095 0.000 0.997 209 D CA 4.303 58.243 54.000 -0.100 0.000 0.834 209 D CB -0.160 40.625 40.800 -0.026 0.000 0.956 209 D HN -0.511 7.733 8.370 -0.210 0.000 0.448 210 I N -1.020 119.502 120.570 -0.080 0.000 2.069 210 I HA -0.558 3.570 4.170 -0.070 0.000 0.237 210 I C 2.435 178.512 176.117 -0.066 0.000 1.053 210 I CA 4.394 65.660 61.300 -0.058 0.000 1.311 210 I CB 0.147 38.149 38.000 0.003 0.000 1.030 210 I HN -0.481 7.683 8.210 -0.075 0.000 0.398 211 I N -4.047 116.486 120.570 -0.061 0.000 2.335 211 I HA -0.470 3.673 4.170 -0.045 0.000 0.251 211 I C 1.950 178.029 176.117 -0.062 0.000 1.129 211 I CA 3.310 64.577 61.300 -0.054 0.000 1.402 211 I CB -0.650 37.322 38.000 -0.047 0.000 1.069 211 I HN -0.192 7.976 8.210 -0.069 0.000 0.424 212 S N 1.104 116.759 115.700 -0.074 0.000 2.419 212 S HA -0.246 4.192 4.470 -0.054 0.000 0.233 212 S C 1.062 175.619 174.600 -0.071 0.000 1.016 212 S CA 2.748 60.908 58.200 -0.067 0.000 0.974 212 S CB -0.182 62.974 63.200 -0.074 0.000 0.786 212 S HN 0.325 8.367 8.310 -0.088 0.215 0.492 213 D N -0.049 120.298 120.400 -0.088 0.000 2.324 213 D HA 0.049 4.630 4.640 -0.099 0.000 0.235 213 D C -0.896 175.332 176.300 -0.120 0.000 1.095 213 D CA -0.434 53.500 54.000 -0.111 0.000 0.871 213 D CB 0.298 41.014 40.800 -0.140 0.000 0.906 213 D HN -0.663 7.511 8.370 -0.089 0.143 0.522 214 G N -1.431 107.314 108.800 -0.092 0.000 2.981 214 G HA2 -0.409 3.512 3.960 -0.066 0.000 0.686 214 G HA3 -0.409 3.496 3.960 -0.092 0.000 0.686 214 G C -1.822 173.024 174.900 -0.091 0.000 1.068 214 G CA -0.201 44.848 45.100 -0.085 0.000 0.806 214 G HN -0.570 7.457 8.290 -0.078 0.216 0.568 215 V N 3.337 123.209 119.914 -0.070 0.000 2.604 215 V HA 0.382 4.450 4.120 -0.086 0.000 0.305 215 V C -2.082 173.977 176.094 -0.058 0.000 1.043 215 V CA -3.719 58.541 62.300 -0.067 0.000 0.888 215 V CB 3.667 35.461 31.823 -0.049 0.000 0.995 215 V HN -0.293 7.863 8.190 -0.057 0.000 0.429 216 P HA 0.211 4.601 4.420 -0.049 0.000 0.271 216 P C 0.764 178.045 177.300 -0.032 0.000 1.233 216 P CA -0.556 62.514 63.100 -0.050 0.000 0.764 216 P CB -0.207 31.459 31.700 -0.057 0.000 0.825 217 C N 4.463 123.748 119.300 -0.024 0.000 2.397 217 C HA -0.479 3.974 4.460 -0.012 0.000 0.282 217 C C 1.145 176.130 174.990 -0.009 0.000 1.252 217 C CA 2.725 61.735 59.018 -0.014 0.000 1.811 217 C CB -1.230 26.504 27.740 -0.010 0.000 2.027 217 C HN -0.012 8.202 8.230 -0.027 0.000 0.503 218 S N 1.005 116.698 115.700 -0.011 0.000 2.359 218 S HA -0.332 4.138 4.470 -0.000 0.000 0.222 218 S C 0.703 175.303 174.600 -0.000 0.000 1.038 218 S CA 2.951 61.149 58.200 -0.003 0.000 1.051 218 S CB -0.302 62.898 63.200 0.001 0.000 0.944 218 S HN -0.103 8.147 8.310 -0.016 0.050 0.433 219 Q N 1.256 121.053 119.800 -0.005 0.000 2.452 219 Q HA 0.004 4.343 4.340 -0.001 0.000 0.230 219 Q C -1.244 174.747 176.000 -0.015 0.000 1.180 219 Q CA -1.084 54.715 55.803 -0.008 0.000 0.914 219 Q CB -1.126 27.605 28.738 -0.012 0.000 1.408 219 Q HN -0.562 7.701 8.270 -0.012 0.000 0.520 220 N N 4.958 123.654 118.700 -0.007 0.000 2.106 220 N HA -0.277 4.465 4.740 0.004 0.000 0.284 220 N C -0.574 174.936 175.510 -0.001 0.000 1.388 220 N CA 0.846 53.896 53.050 0.000 0.000 0.944 220 N CB -0.127 38.364 38.487 0.007 0.000 1.333 220 N HN -0.444 7.934 8.380 -0.004 0.000 0.489 221 P HA -0.101 4.319 4.420 -0.000 0.000 0.215 221 P C 1.214 178.540 177.300 0.044 0.000 1.157 221 P CA 2.586 65.693 63.100 0.012 0.000 0.859 221 P CB 0.017 31.720 31.700 0.005 0.000 0.786 222 T N -2.707 111.873 114.554 0.044 0.000 2.635 222 T HA -0.313 4.080 4.350 0.071 0.000 0.267 222 T C 1.914 176.666 174.700 0.087 0.000 1.040 222 T CA 4.103 66.241 62.100 0.064 0.000 1.156 222 T CB -0.938 67.960 68.868 0.051 0.000 0.863 222 T HN -0.120 8.139 8.240 0.031 0.000 0.430 223 E N 1.073 121.316 120.200 0.070 0.000 2.086 223 E HA -0.427 3.974 4.350 0.085 0.000 0.205 223 E C 2.449 179.128 176.600 0.131 0.000 1.027 223 E CA 3.696 60.145 56.400 0.082 0.000 0.830 223 E CB -1.021 28.710 29.700 0.051 0.000 0.751 223 E HN 0.503 8.893 8.360 0.050 0.000 0.456 224 A N -1.487 121.409 122.820 0.126 0.000 1.902 224 A HA -0.240 4.234 4.320 0.256 0.000 0.217 224 A C 2.170 179.999 177.584 0.408 0.000 1.181 224 A CA 2.979 55.162 52.037 0.242 0.000 0.623 224 A CB -0.808 18.238 19.000 0.077 0.000 0.818 224 A HN -0.625 7.569 8.150 0.073 0.000 0.443 225 I N -1.736 118.996 120.570 0.270 0.000 2.179 225 I HA -0.660 3.668 4.170 0.263 0.000 0.242 225 I C 2.228 178.517 176.117 0.285 0.000 1.088 225 I CA 4.210 65.660 61.300 0.250 0.000 1.357 225 I CB -0.264 37.824 38.000 0.148 0.000 1.051 225 I HN -0.365 7.860 8.210 0.190 0.098 0.409 226 E N -1.173 119.157 120.200 0.217 0.000 2.058 226 E HA -0.451 4.005 4.350 0.177 0.000 0.194 226 E C 2.381 179.113 176.600 0.220 0.000 0.997 226 E CA 3.440 59.953 56.400 0.188 0.000 0.801 226 E CB -0.346 29.434 29.700 0.134 0.000 0.746 226 E HN 0.155 8.625 8.360 0.183 0.000 0.450 227 A N 0.599 123.573 122.820 0.257 0.000 1.825 227 A HA -0.212 4.225 4.320 0.196 0.000 0.214 227 A C 1.202 178.980 177.584 0.323 0.000 1.206 227 A CA 2.897 55.095 52.037 0.267 0.000 0.609 227 A CB -0.565 18.609 19.000 0.290 0.000 0.851 227 A HN -0.303 8.002 8.150 0.259 0.000 0.445 228 W N -1.785 119.634 121.300 0.198 0.000 2.336 228 W HA -0.403 4.267 4.660 0.017 0.000 0.277 228 W C 1.078 177.637 176.519 0.066 0.000 1.211 228 W CA 3.798 61.173 57.345 0.050 0.000 1.187 228 W CB 0.068 29.447 29.460 -0.136 0.000 1.132 228 W HN -0.113 8.433 8.180 0.610 0.000 0.562 229 I N -2.807 118.033 120.570 0.449 0.000 2.429 229 I HA -0.505 3.876 4.170 0.352 0.000 0.247 229 I C 2.127 178.331 176.117 0.145 0.000 1.099 229 I CA 2.493 63.993 61.300 0.333 0.000 1.422 229 I CB -0.633 37.575 38.000 0.347 0.000 1.112 229 I HN -0.351 7.978 8.210 0.449 0.151 0.430 230 N N 0.521 119.307 118.700 0.143 0.000 2.184 230 N HA -0.360 4.418 4.740 0.063 0.000 0.190 230 N C 2.775 178.305 175.510 0.034 0.000 1.011 230 N CA 3.547 56.643 53.050 0.077 0.000 0.867 230 N CB -0.124 38.406 38.487 0.071 0.000 0.993 230 N HN 0.087 8.401 8.380 0.184 0.177 0.433 231 F N 0.603 120.477 119.950 -0.128 0.000 2.039 231 F HA -0.366 4.065 4.527 -0.161 0.000 0.296 231 F C 0.624 176.316 175.800 -0.181 0.000 1.119 231 F CA 3.281 61.156 58.000 -0.207 0.000 1.211 231 F CB 0.263 39.026 39.000 -0.394 0.000 0.956 231 F HN -0.240 8.128 8.300 0.157 0.026 0.496 232 N N -4.607 114.144 118.700 0.085 0.000 2.497 232 N HA 0.227 4.960 4.740 -0.012 0.000 0.284 232 N C -0.386 175.135 175.510 0.018 0.000 1.459 232 N CA -1.055 52.013 53.050 0.031 0.000 0.899 232 N CB 0.037 38.557 38.487 0.055 0.000 1.316 232 N HN -0.436 7.976 8.380 0.054 0.000 0.500 233 K N 1.031 121.444 120.400 0.022 0.000 2.207 233 K HA -0.529 3.860 4.320 0.066 -0.029 0.208 233 K C 1.255 177.866 176.600 0.018 0.000 1.046 233 K CA 3.648 59.957 56.287 0.037 0.000 0.929 233 K CB -0.107 32.413 32.500 0.032 0.000 0.720 233 K HN -0.713 7.427 8.250 0.016 0.119 0.463 234 E N -3.525 116.676 120.200 0.002 0.000 2.233 234 E HA -0.333 4.012 4.350 -0.009 0.000 0.210 234 E C 1.142 177.738 176.600 -0.007 0.000 1.046 234 E CA 2.515 58.912 56.400 -0.006 0.000 0.844 234 E CB -0.757 28.937 29.700 -0.011 0.000 0.741 234 E HN 0.237 8.558 8.360 -0.005 0.036 0.465 235 E N -3.044 117.157 120.200 0.002 0.000 2.475 235 E HA 0.028 4.356 4.350 -0.037 0.000 0.205 235 E C 1.467 178.059 176.600 -0.015 0.000 0.822 235 E CA 0.285 56.675 56.400 -0.017 0.000 1.240 235 E CB 1.663 31.359 29.700 -0.008 0.000 1.222 235 E HN 0.003 8.254 8.360 0.014 0.117 0.581 236 R N -0.389 120.153 120.500 0.069 0.000 2.226 236 R HA -0.404 4.143 4.340 0.346 0.000 0.246 236 R C 1.683 178.067 176.300 0.140 0.000 1.161 236 R CA 3.216 59.438 56.100 0.202 0.000 0.997 236 R CB -0.265 30.162 30.300 0.212 0.000 0.870 236 R HN -0.307 7.999 8.270 0.061 0.000 0.465 237 E N 0.047 120.282 120.200 0.058 0.000 2.095 237 E HA -0.458 3.938 4.350 0.077 0.000 0.212 237 E C 1.541 178.145 176.600 0.006 0.000 1.044 237 E CA 3.119 59.543 56.400 0.040 0.000 0.857 237 E CB -0.463 29.240 29.700 0.006 0.000 0.764 237 E HN -0.423 7.814 8.360 0.040 0.147 0.462 238 A N -1.637 121.121 122.820 -0.102 0.000 1.903 238 A HA -0.287 3.968 4.320 -0.108 0.000 0.219 238 A C 2.285 179.786 177.584 -0.138 0.000 1.191 238 A CA 2.943 54.870 52.037 -0.184 0.000 0.638 238 A CB -0.925 17.861 19.000 -0.358 0.000 0.823 238 A HN -0.440 7.641 8.150 -0.126 -0.006 0.451 239 F N -1.540 118.388 119.950 -0.036 0.000 2.234 239 F HA -0.303 4.144 4.527 -0.133 0.000 0.299 239 F C 2.005 177.811 175.800 0.010 0.000 1.087 239 F CA 1.725 59.671 58.000 -0.089 0.000 1.340 239 F CB -0.841 38.043 39.000 -0.193 0.000 1.031 239 F HN -0.239 7.833 8.300 -0.224 0.094 0.500 240 A N 0.157 123.116 122.820 0.232 0.000 1.858 240 A HA -0.428 4.016 4.320 0.207 0.000 0.216 240 A C 1.883 179.540 177.584 0.121 0.000 1.190 240 A CA 3.479 55.625 52.037 0.181 0.000 0.617 240 A CB -1.005 18.090 19.000 0.159 0.000 0.827 240 A HN 0.221 8.360 8.150 0.210 0.137 0.443 241 E N -1.532 118.718 120.200 0.085 0.000 2.031 241 E HA -0.437 3.948 4.350 0.059 0.000 0.193 241 E C 2.432 179.072 176.600 0.067 0.000 0.994 241 E CA 3.191 59.627 56.400 0.060 0.000 0.800 241 E CB -0.144 29.576 29.700 0.033 0.000 0.752 241 E HN -0.331 8.073 8.360 0.073 0.000 0.447 242 S N -0.298 115.448 115.700 0.078 0.000 2.370 242 S HA -0.281 4.230 4.470 0.068 0.000 0.226 242 S C 2.154 176.819 174.600 0.108 0.000 1.033 242 S CA 3.685 61.941 58.200 0.093 0.000 1.011 242 S CB -0.079 63.195 63.200 0.123 0.000 0.852 242 S HN -0.508 7.844 8.310 0.070 0.000 0.457 243 L N 0.531 121.833 121.223 0.131 0.000 2.093 243 L HA -0.389 4.012 4.340 0.101 0.000 0.208 243 L C 1.911 178.822 176.870 0.068 0.000 1.085 243 L CA 2.939 57.841 54.840 0.103 0.000 0.755 243 L CB -0.382 41.736 42.059 0.099 0.000 0.904 243 L HN 0.326 8.526 8.230 0.153 0.121 0.435 244 R N -1.562 118.980 120.500 0.071 0.000 2.070 244 R HA -0.298 4.073 4.340 0.053 0.000 0.233 244 R C 2.138 178.463 176.300 0.043 0.000 1.137 244 R CA 3.278 59.411 56.100 0.056 0.000 0.945 244 R CB -0.223 30.111 30.300 0.057 0.000 0.845 244 R HN 0.053 8.270 8.270 0.083 0.103 0.430 245 T N -2.371 112.209 114.554 0.044 0.000 2.833 245 T HA -0.239 4.129 4.350 0.031 0.000 0.269 245 T C 1.233 175.952 174.700 0.031 0.000 1.054 245 T CA 2.898 65.019 62.100 0.035 0.000 1.135 245 T CB 0.009 68.898 68.868 0.035 0.000 0.869 245 T HN -0.334 7.936 8.240 0.051 0.000 0.466 246 S N 0.188 115.910 115.700 0.036 0.000 2.414 246 S HA -0.057 4.426 4.470 0.022 0.000 0.227 246 S C 0.655 175.262 174.600 0.013 0.000 1.022 246 S CA 1.307 59.522 58.200 0.026 0.000 0.958 246 S CB 0.516 63.737 63.200 0.034 0.000 0.797 246 S HN -0.655 7.575 8.310 0.047 0.108 0.493 247 L N 1.724 122.956 121.223 0.016 0.000 2.667 247 L HA -0.302 4.037 4.340 -0.002 0.000 0.296 247 L C -0.850 176.020 176.870 -0.001 0.000 1.252 247 L CA 1.172 56.016 54.840 0.007 0.000 0.891 247 L CB 0.483 42.552 42.059 0.017 0.000 1.141 247 L HN -0.430 7.622 8.230 0.027 0.194 0.501 248 K N 5.523 125.915 120.400 -0.013 0.000 2.371 248 K HA 0.304 4.617 4.320 -0.013 0.000 0.251 248 K C -1.380 175.205 176.600 -0.026 0.000 0.934 248 K CA -1.389 54.886 56.287 -0.020 0.000 0.798 248 K CB 3.442 35.923 32.500 -0.032 0.000 1.204 248 K HN 0.242 8.481 8.250 -0.018 0.000 0.427 249 E N 2.066 122.252 120.200 -0.025 0.000 2.238 249 E HA 0.847 5.404 4.350 -0.031 -0.225 0.267 249 E C -0.236 176.342 176.600 -0.037 0.000 0.887 249 E CA -1.363 55.020 56.400 -0.027 0.000 0.769 249 E CB 3.010 32.701 29.700 -0.015 0.000 1.187 249 E HN 0.224 8.571 8.360 -0.021 0.000 0.416 250 I N -1.505 119.039 120.570 -0.043 0.000 3.436 250 I HA 0.411 4.551 4.170 -0.051 0.000 0.300 250 I C 0.947 177.040 176.117 -0.041 0.000 1.131 250 I CA -1.212 60.059 61.300 -0.049 0.000 1.001 250 I CB 2.257 40.219 38.000 -0.064 0.000 1.305 250 I HN -0.199 7.986 8.210 -0.042 0.000 0.494 251 G N 0.287 109.062 108.800 -0.042 0.000 5.045 251 G HA2 -0.329 3.611 3.960 -0.034 0.000 0.229 251 G HA3 -0.329 3.613 3.960 -0.030 0.000 0.229 251 G C -0.020 174.865 174.900 -0.025 0.000 1.440 251 G CA 0.224 45.305 45.100 -0.033 0.000 0.936 251 G HN 0.385 8.646 8.290 -0.048 0.000 0.690 252 E N 2.921 123.109 120.200 -0.020 0.000 2.437 252 E HA -0.124 4.220 4.350 -0.010 0.000 0.263 252 E C -0.369 176.223 176.600 -0.013 0.000 1.030 252 E CA -0.235 56.158 56.400 -0.013 0.000 0.934 252 E CB 0.562 30.257 29.700 -0.007 0.000 0.943 252 E HN -0.202 8.094 8.360 -0.021 0.051 0.444 253 N N 2.876 121.573 118.700 -0.006 0.000 2.739 253 N HA -0.022 4.711 4.740 -0.011 0.000 0.266 253 N C -1.232 174.284 175.510 0.011 0.000 1.168 253 N CA 0.220 53.269 53.050 -0.002 0.000 1.055 253 N CB -1.082 37.407 38.487 0.002 0.000 1.393 253 N HN 0.318 8.696 8.380 -0.004 0.000 0.514 254 V N 3.084 123.004 119.914 0.010 0.000 2.668 254 V HA 0.197 4.347 4.120 0.051 0.000 0.304 254 V C -1.780 174.349 176.094 0.057 0.000 1.071 254 V CA -0.560 61.761 62.300 0.036 0.000 0.894 254 V CB 1.950 33.788 31.823 0.025 0.000 1.008 254 V HN -0.446 7.713 8.190 -0.008 0.027 0.425 255 H N 0.000 119.066 119.070 -0.006 0.000 2.539 255 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 255 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 255 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 255 H HN 0.000 8.381 8.280 0.168 0.000 0.496