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 2cpn_1_A DATA FIRST_RESID 143 DATA SEQUENCE GSSGSSGPVS PQQSECNPVG ALQELVVQKG WRLPEYTVTQ ESGPAHRKEF DATA SEQUENCE TMTCRVERFI EIGSGTSKKL AKRNAAAKML LRVSGPSSG 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 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 143 G C 0.000 174.901 174.900 0.001 0.000 0.946 143 G CA 0.000 45.101 45.100 0.001 0.000 0.502 144 S N -0.128 115.572 115.700 0.000 0.000 2.552 144 S HA 0.178 4.648 4.470 -0.000 0.000 0.272 144 S C -1.603 172.995 174.600 -0.002 0.000 1.150 144 S CA -0.069 58.130 58.200 -0.001 0.000 0.849 144 S CB 1.623 64.823 63.200 -0.000 0.000 1.113 144 S HN 0.092 8.402 8.310 -0.000 0.000 0.458 145 S N 1.516 117.214 115.700 -0.003 0.000 2.536 145 S HA 0.294 4.761 4.470 -0.005 0.000 0.287 145 S C -0.985 173.612 174.600 -0.006 0.000 1.101 145 S CA 0.196 58.393 58.200 -0.004 0.000 0.950 145 S CB 1.281 64.479 63.200 -0.004 0.000 1.056 145 S HN 0.095 8.404 8.310 -0.002 0.000 0.481 146 G N 0.576 109.371 108.800 -0.008 0.000 2.590 146 G HA2 0.285 4.239 3.960 -0.010 0.000 0.310 146 G HA3 0.285 4.238 3.960 -0.013 0.000 0.310 146 G C -1.295 173.598 174.900 -0.011 0.000 1.347 146 G CA 0.028 45.121 45.100 -0.011 0.000 0.963 146 G HN 0.115 8.401 8.290 -0.008 0.000 0.494 147 S N 1.330 117.023 115.700 -0.012 0.000 2.570 147 S HA 0.069 4.531 4.470 -0.013 0.000 0.286 147 S C -0.221 174.372 174.600 -0.012 0.000 1.143 147 S CA -0.142 58.051 58.200 -0.011 0.000 0.921 147 S CB 0.903 64.098 63.200 -0.009 0.000 1.108 147 S HN -0.150 8.153 8.310 -0.011 0.000 0.456 148 S N 4.211 119.903 115.700 -0.013 0.000 2.452 148 S HA 0.165 4.627 4.470 -0.012 0.000 0.225 148 S C -0.419 174.175 174.600 -0.011 0.000 1.057 148 S CA 0.847 59.039 58.200 -0.013 0.000 0.949 148 S CB 0.354 63.544 63.200 -0.016 0.000 0.836 148 S HN 0.668 8.970 8.310 -0.014 0.000 0.518 149 G N 2.492 111.286 108.800 -0.010 0.000 2.719 149 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.686 149 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.686 149 G C -2.704 172.191 174.900 -0.009 0.000 1.201 149 G CA -0.788 44.306 45.100 -0.009 0.000 0.768 149 G HN -0.129 8.154 8.290 -0.011 0.000 0.629 150 P HA 0.045 4.459 4.420 -0.009 0.000 0.269 150 P C -1.153 176.143 177.300 -0.007 0.000 1.252 150 P CA -0.131 62.965 63.100 -0.008 0.000 0.780 150 P CB -0.024 31.672 31.700 -0.007 0.000 0.829 151 V N 1.126 121.035 119.914 -0.007 0.000 2.540 151 V HA 0.264 4.381 4.120 -0.006 0.000 0.302 151 V C -0.302 175.788 176.094 -0.006 0.000 1.035 151 V CA -1.270 61.027 62.300 -0.007 0.000 0.873 151 V CB 1.884 33.703 31.823 -0.007 0.000 0.992 151 V HN -0.214 7.970 8.190 -0.008 0.000 0.428 152 S N 5.506 121.203 115.700 -0.005 0.000 2.558 152 S HA 0.047 4.514 4.470 -0.005 0.000 0.291 152 S C -1.324 173.273 174.600 -0.005 0.000 1.306 152 S CA -0.263 57.934 58.200 -0.005 0.000 1.056 152 S CB 0.452 63.650 63.200 -0.004 0.000 0.836 152 S HN 0.176 8.483 8.310 -0.005 0.000 0.504 153 P HA -0.010 4.406 4.420 -0.006 0.000 0.268 153 P C -1.364 175.934 177.300 -0.005 0.000 1.282 153 P CA -0.226 62.871 63.100 -0.006 0.000 0.880 153 P CB -0.047 31.650 31.700 -0.006 0.000 0.971 154 Q N 4.276 124.074 119.800 -0.004 0.000 2.300 154 Q HA -0.054 4.284 4.340 -0.003 0.000 0.262 154 Q C -0.245 175.753 176.000 -0.003 0.000 1.109 154 Q CA -0.337 55.464 55.803 -0.004 0.000 0.905 154 Q CB -0.401 28.335 28.738 -0.003 0.000 1.280 154 Q HN 0.112 8.379 8.270 -0.005 0.000 0.426 155 Q N 4.189 123.987 119.800 -0.003 0.000 2.276 155 Q HA -0.049 4.289 4.340 -0.003 0.000 0.267 155 Q C -0.352 175.646 176.000 -0.003 0.000 1.135 155 Q CA 0.184 55.985 55.803 -0.003 0.000 0.910 155 Q CB -0.423 28.314 28.738 -0.003 0.000 1.271 155 Q HN 0.416 8.684 8.270 -0.003 0.000 0.417 156 S N 3.695 119.394 115.700 -0.003 0.000 2.546 156 S HA 0.137 4.605 4.470 -0.003 0.000 0.274 156 S C -1.264 173.334 174.600 -0.002 0.000 1.121 156 S CA -0.611 57.588 58.200 -0.002 0.000 0.887 156 S CB 1.841 65.039 63.200 -0.002 0.000 1.094 156 S HN -0.014 8.294 8.310 -0.003 0.000 0.474 157 E N 1.605 121.803 120.200 -0.003 0.000 2.516 157 E HA -0.190 4.158 4.350 -0.002 0.000 0.270 157 E C -0.561 176.038 176.600 -0.002 0.000 1.130 157 E CA 0.193 56.592 56.400 -0.002 0.000 1.023 157 E CB 0.626 30.324 29.700 -0.003 0.000 1.004 157 E HN 0.127 8.486 8.360 -0.003 0.000 0.463 158 C N 2.059 121.359 119.300 -0.001 0.000 2.388 158 C HA 0.010 4.470 4.460 0.001 0.000 0.362 158 C C -1.100 173.890 174.990 0.001 0.000 1.266 158 C CA 0.281 59.300 59.018 0.000 0.000 2.028 158 C CB 0.061 27.801 27.740 0.001 0.000 2.440 158 C HN 0.286 8.515 8.230 -0.001 0.000 0.547 159 N N 5.390 124.093 118.700 0.004 0.000 2.555 159 N HA 0.184 4.926 4.740 0.004 0.000 0.265 159 N C -2.293 173.225 175.510 0.013 0.000 1.135 159 N CA -1.267 51.786 53.050 0.006 0.000 0.925 159 N CB -0.016 38.472 38.487 0.002 0.000 1.662 159 N HN 0.003 8.385 8.380 0.004 0.000 0.489 160 P HA -0.014 4.423 4.420 0.029 0.000 0.215 160 P C 0.724 178.054 177.300 0.050 0.000 1.157 160 P CA 1.583 64.703 63.100 0.033 0.000 0.859 160 P CB 0.456 32.179 31.700 0.039 0.000 0.786 161 V N -1.045 118.900 119.914 0.053 0.000 2.370 161 V HA -0.358 3.848 4.120 0.144 0.000 0.252 161 V C 2.720 178.855 176.094 0.068 0.000 1.068 161 V CA 3.779 66.127 62.300 0.081 0.000 1.061 161 V CB -0.689 31.156 31.823 0.036 0.000 0.656 161 V HN 0.056 8.266 8.190 0.032 0.000 0.455 162 G N -3.997 104.826 108.800 0.039 0.000 2.623 162 G HA2 -0.060 3.921 3.960 0.034 0.000 0.214 162 G HA3 -0.060 3.912 3.960 0.019 0.000 0.214 162 G C -0.535 174.379 174.900 0.024 0.000 1.138 162 G CA 0.667 45.784 45.100 0.029 0.000 0.794 162 G HN 0.113 8.402 8.290 0.029 0.019 0.535 163 A N 1.739 124.574 122.820 0.025 0.000 1.861 163 A HA 0.094 4.418 4.320 0.005 0.000 0.212 163 A C 1.602 179.195 177.584 0.015 0.000 1.199 163 A CA 2.001 54.046 52.037 0.014 0.000 0.613 163 A CB -0.289 18.718 19.000 0.011 0.000 0.846 163 A HN -0.218 7.764 8.150 0.030 0.186 0.446 164 L N -0.929 120.314 121.223 0.034 0.000 2.189 164 L HA -0.366 3.987 4.340 0.023 0.000 0.214 164 L C 1.686 178.578 176.870 0.035 0.000 1.097 164 L CA 2.891 57.755 54.840 0.040 0.000 0.764 164 L CB -0.327 41.774 42.059 0.070 0.000 0.900 164 L HN 0.343 8.600 8.230 0.045 0.000 0.436 165 Q N -2.100 117.723 119.800 0.038 0.000 2.172 165 Q HA -0.294 4.069 4.340 0.039 0.000 0.200 165 Q C 2.334 178.338 176.000 0.007 0.000 0.964 165 Q CA 2.828 58.650 55.803 0.031 0.000 0.855 165 Q CB -0.533 28.228 28.738 0.037 0.000 0.918 165 Q HN -0.053 8.209 8.270 0.044 0.034 0.444 166 E N -0.524 119.674 120.200 -0.004 0.000 2.086 166 E HA -0.152 4.185 4.350 -0.022 0.000 0.190 166 E C 2.504 179.073 176.600 -0.051 0.000 0.975 166 E CA 2.390 58.776 56.400 -0.024 0.000 0.813 166 E CB 0.130 29.817 29.700 -0.021 0.000 0.768 166 E HN 0.017 8.225 8.360 0.002 0.153 0.457 167 L N -1.622 119.568 121.223 -0.057 0.000 1.994 167 L HA -0.312 3.957 4.340 -0.118 0.000 0.208 167 L C 2.227 178.998 176.870 -0.164 0.000 1.071 167 L CA 2.864 57.640 54.840 -0.107 0.000 0.745 167 L CB -0.680 41.322 42.059 -0.093 0.000 0.892 167 L HN -0.151 8.058 8.230 -0.034 0.000 0.431 168 V N -3.821 116.038 119.914 -0.093 0.000 2.250 168 V HA -0.573 3.462 4.120 -0.141 0.000 0.253 168 V C 1.827 177.829 176.094 -0.152 0.000 1.065 168 V CA 3.751 66.006 62.300 -0.075 0.000 1.039 168 V CB -1.465 30.412 31.823 0.089 0.000 0.647 168 V HN -0.189 7.981 8.190 -0.033 0.000 0.446 169 V N -2.287 117.576 119.914 -0.086 0.000 2.380 169 V HA -0.478 3.608 4.120 -0.057 0.000 0.251 169 V C 2.750 178.762 176.094 -0.137 0.000 1.063 169 V CA 3.693 65.944 62.300 -0.082 0.000 1.055 169 V CB -0.684 31.110 31.823 -0.049 0.000 0.657 169 V HN -0.706 7.453 8.190 -0.053 0.000 0.455 170 Q N -1.713 117.984 119.800 -0.171 0.000 2.172 170 Q HA -0.210 4.045 4.340 -0.142 0.000 0.200 170 Q C 1.822 177.649 176.000 -0.289 0.000 0.964 170 Q CA 2.400 58.090 55.803 -0.188 0.000 0.855 170 Q CB -0.026 28.613 28.738 -0.165 0.000 0.918 170 Q HN -0.226 7.820 8.270 -0.160 0.128 0.444 171 K N -3.501 116.611 120.400 -0.481 0.000 2.314 171 K HA -0.032 3.936 4.320 -0.587 0.000 0.198 171 K C 0.565 176.729 176.600 -0.728 0.000 1.045 171 K CA 0.300 56.104 56.287 -0.804 0.000 0.988 171 K CB 0.870 32.389 32.500 -1.635 0.000 0.783 171 K HN -0.218 7.621 8.250 -0.460 0.135 0.484 172 G N -2.170 106.362 108.800 -0.447 0.000 2.203 172 G HA2 -0.256 3.649 3.960 -0.092 0.000 0.231 172 G HA3 -0.256 3.629 3.960 -0.125 0.000 0.231 172 G C -0.563 174.366 174.900 0.049 0.000 1.058 172 G CA 0.097 45.094 45.100 -0.171 0.000 0.781 172 G HN -0.105 7.730 8.290 -0.377 0.229 0.496 173 W N -1.061 120.229 121.300 -0.017 0.000 2.703 173 W HA 0.290 4.945 4.660 -0.008 0.000 0.359 173 W C -1.237 175.270 176.519 -0.020 0.000 1.168 173 W CA -3.222 54.113 57.345 -0.016 0.000 1.177 173 W CB 1.825 31.271 29.460 -0.023 0.000 1.434 173 W HN -0.287 7.733 8.180 -0.086 0.109 0.618 174 R N -1.709 118.927 120.500 0.228 0.000 2.674 174 R HA 0.227 4.624 4.340 0.094 0.000 0.266 174 R C -0.277 176.068 176.300 0.075 0.000 1.016 174 R CA -1.198 54.966 56.100 0.107 0.000 1.062 174 R CB 1.235 31.571 30.300 0.059 0.000 1.142 174 R HN 0.064 8.469 8.270 0.226 0.000 0.517 175 L N 1.706 122.952 121.223 0.038 0.000 2.605 175 L HA -0.129 4.225 4.340 0.022 0.000 0.296 175 L C -0.714 176.124 176.870 -0.054 0.000 1.255 175 L CA -0.388 54.456 54.840 0.006 0.000 0.879 175 L CB -0.493 41.571 42.059 0.007 0.000 1.124 175 L HN 0.140 8.393 8.230 0.038 0.000 0.507 176 P HA -0.022 4.283 4.420 -0.191 0.000 0.272 176 P C -1.760 175.278 177.300 -0.437 0.000 1.223 176 P CA -0.830 62.100 63.100 -0.283 0.000 0.784 176 P CB 0.749 32.221 31.700 -0.380 0.000 0.923 177 E N 1.139 121.110 120.200 -0.382 0.000 2.174 177 E HA 0.244 4.462 4.350 -0.221 0.000 0.282 177 E C -1.153 175.243 176.600 -0.340 0.000 0.992 177 E CA -0.845 55.386 56.400 -0.282 0.000 0.803 177 E CB 1.819 31.441 29.700 -0.129 0.000 1.090 177 E HN -0.166 8.015 8.360 -0.299 0.000 0.396 178 Y N 5.485 125.796 120.300 0.018 0.000 2.334 178 Y HA 0.431 4.995 4.550 0.023 0.000 0.336 178 Y C -0.058 175.856 175.900 0.023 0.000 0.960 178 Y CA -1.120 56.992 58.100 0.021 0.000 1.164 178 Y CB 1.247 39.719 38.460 0.019 0.000 1.155 178 Y HN 0.430 8.703 8.280 -0.011 0.000 0.478 179 T N 6.792 121.455 114.554 0.183 0.000 2.993 179 T HA 0.280 4.701 4.350 0.118 0.000 0.312 179 T C -1.751 173.017 174.700 0.112 0.000 1.115 179 T CA -0.358 61.813 62.100 0.118 0.000 1.027 179 T CB 3.458 72.368 68.868 0.071 0.000 1.116 179 T HN -0.041 8.316 8.240 0.195 0.000 0.464 180 V N 7.316 127.296 119.914 0.110 0.000 2.470 180 V HA -0.173 4.132 4.120 0.123 -0.111 0.276 180 V C 0.441 176.575 176.094 0.066 0.000 1.040 180 V CA 0.904 63.272 62.300 0.114 0.000 1.008 180 V CB 0.295 32.222 31.823 0.172 0.000 0.990 180 V HN 0.586 8.841 8.190 0.109 0.000 0.477 181 T N 7.123 121.706 114.554 0.049 0.000 2.898 181 T HA -0.040 4.321 4.350 0.019 0.000 0.241 181 T C 0.015 174.711 174.700 -0.008 0.000 1.024 181 T CA 0.460 62.572 62.100 0.020 0.000 1.174 181 T CB 0.632 69.512 68.868 0.020 0.000 0.873 181 T HN 0.843 9.120 8.240 0.061 0.000 0.422 182 Q N 0.779 120.567 119.800 -0.020 0.000 2.359 182 Q HA 0.358 4.658 4.340 -0.067 0.000 0.275 182 Q C -2.304 173.619 176.000 -0.127 0.000 1.082 182 Q CA -0.852 54.914 55.803 -0.061 0.000 0.849 182 Q CB 3.620 32.331 28.738 -0.045 0.000 1.377 182 Q HN -0.704 7.566 8.270 0.000 0.000 0.452 183 E N 2.156 122.236 120.200 -0.201 0.000 2.302 183 E HA 0.551 4.767 4.350 -0.408 -0.111 0.263 183 E C -1.219 175.214 176.600 -0.277 0.000 0.897 183 E CA -0.285 55.885 56.400 -0.382 0.000 0.809 183 E CB 2.296 31.616 29.700 -0.632 0.000 1.270 183 E HN 0.322 8.588 8.360 -0.156 0.000 0.410 184 S N 4.511 120.081 115.700 -0.217 0.000 2.667 184 S HA 0.524 4.910 4.470 -0.139 0.000 0.292 184 S C -1.995 172.539 174.600 -0.110 0.000 1.126 184 S CA -1.243 56.875 58.200 -0.136 0.000 0.881 184 S CB 1.563 64.714 63.200 -0.082 0.000 1.132 184 S HN 0.150 8.335 8.310 -0.209 0.000 0.492 185 G N 0.160 108.908 108.800 -0.087 0.000 2.640 185 G HA2 -0.175 3.740 3.960 -0.075 0.000 0.686 185 G HA3 -0.175 3.742 3.960 -0.072 0.000 0.686 185 G C -2.639 172.189 174.900 -0.120 0.000 1.229 185 G CA -0.806 44.242 45.100 -0.087 0.000 0.796 185 G HN -0.155 8.087 8.290 -0.079 0.000 0.654 186 P HA 0.212 4.553 4.420 -0.132 0.000 0.296 186 P C -1.639 175.497 177.300 -0.273 0.000 1.295 186 P CA -0.703 62.236 63.100 -0.267 0.000 0.754 186 P CB 0.840 32.228 31.700 -0.520 0.000 1.311 187 A N -3.035 119.661 122.820 -0.208 0.000 1.874 187 A HA -0.175 4.119 4.320 -0.044 0.000 0.214 187 A C 2.268 179.805 177.584 -0.079 0.000 1.189 187 A CA 2.205 54.199 52.037 -0.071 0.000 0.615 187 A CB -0.451 18.571 19.000 0.035 0.000 0.830 187 A HN 0.101 8.167 8.150 -0.140 0.000 0.443 188 H N -3.191 115.893 119.070 0.024 0.000 2.387 188 H HA -0.160 4.408 4.556 0.019 0.000 0.299 188 H C 0.326 175.669 175.328 0.026 0.000 1.099 188 H CA 1.815 57.876 56.048 0.021 0.000 1.315 188 H CB -0.253 29.518 29.762 0.015 0.000 1.380 188 H HN 0.077 8.316 8.280 -0.068 0.000 0.513 189 R N 0.022 120.325 120.500 -0.328 0.000 2.487 189 R HA 0.093 4.417 4.340 -0.027 0.000 0.288 189 R C -1.841 174.385 176.300 -0.123 0.000 1.394 189 R CA -1.010 55.011 56.100 -0.131 0.000 1.155 189 R CB 0.799 31.072 30.300 -0.046 0.000 1.156 189 R HN -0.333 7.401 8.270 -0.866 0.017 0.553 190 K N 2.522 122.910 120.400 -0.021 0.000 2.144 190 K HA 0.225 4.637 4.320 0.006 -0.089 0.270 190 K C -0.842 175.845 176.600 0.144 0.000 1.005 190 K CA -1.053 55.277 56.287 0.072 0.000 0.932 190 K CB 1.537 34.157 32.500 0.199 0.000 1.021 190 K HN 0.159 8.409 8.250 -0.000 0.000 0.462 191 E N 2.506 122.803 120.200 0.163 0.000 2.260 191 E HA 0.250 4.988 4.350 0.225 -0.253 0.266 191 E C -2.238 174.491 176.600 0.216 0.000 0.887 191 E CA -0.906 55.606 56.400 0.186 0.000 0.777 191 E CB 3.130 32.867 29.700 0.062 0.000 1.205 191 E HN -0.004 8.399 8.360 0.073 0.000 0.414 192 F N 5.642 125.580 119.950 -0.020 0.000 2.443 192 F HA 0.314 4.833 4.527 -0.013 0.000 0.335 192 F C -0.287 175.509 175.800 -0.007 0.000 1.104 192 F CA -2.168 55.823 58.000 -0.014 0.000 1.013 192 F CB 2.733 41.724 39.000 -0.015 0.000 1.136 192 F HN 0.696 9.271 8.300 0.459 0.000 0.470 193 T N 6.361 120.976 114.554 0.102 0.000 2.891 193 T HA 0.271 4.791 4.350 0.078 -0.123 0.315 193 T C -1.308 173.445 174.700 0.089 0.000 1.054 193 T CA 0.628 62.771 62.100 0.072 0.000 0.958 193 T CB -0.254 68.627 68.868 0.022 0.000 1.008 193 T HN 1.005 9.158 8.240 0.016 0.097 0.521 194 M N 8.316 127.979 119.600 0.105 0.000 2.300 194 M HA 0.316 4.997 4.480 0.115 -0.132 0.348 194 M C -1.714 174.653 176.300 0.111 0.000 1.151 194 M CA -0.754 54.614 55.300 0.113 0.000 1.046 194 M CB 2.791 35.458 32.600 0.111 0.000 1.647 194 M HN 0.235 8.586 8.290 0.100 0.000 0.451 195 T N 8.083 122.705 114.554 0.114 0.000 2.829 195 T HA 0.360 4.880 4.350 0.096 -0.113 0.280 195 T C -1.528 173.241 174.700 0.115 0.000 0.999 195 T CA 0.026 62.185 62.100 0.098 0.000 0.983 195 T CB 2.112 71.015 68.868 0.058 0.000 0.968 195 T HN 0.435 8.743 8.240 0.113 0.000 0.446 196 C N 6.539 125.902 119.300 0.104 0.000 2.303 196 C HA 0.462 5.129 4.460 0.009 -0.201 0.341 196 C C -1.335 173.649 174.990 -0.011 0.000 1.244 196 C CA -2.545 56.499 59.018 0.044 0.000 1.765 196 C CB 0.865 28.653 27.740 0.080 0.000 2.379 196 C HN 0.920 9.112 8.230 0.102 0.099 0.530 197 R N 9.936 130.398 120.500 -0.063 0.000 2.230 197 R HA 0.241 4.559 4.340 -0.036 0.000 0.337 197 R C -1.367 174.877 176.300 -0.095 0.000 1.063 197 R CA -0.758 55.305 56.100 -0.061 0.000 0.935 197 R CB 0.694 30.960 30.300 -0.056 0.000 1.121 197 R HN 0.160 8.371 8.270 -0.099 0.000 0.486 198 V N 7.369 127.238 119.914 -0.075 0.000 2.837 198 V HA 0.106 4.145 4.120 -0.136 0.000 0.310 198 V C 1.274 177.246 176.094 -0.203 0.000 1.059 198 V CA -1.832 60.394 62.300 -0.125 0.000 1.004 198 V CB 2.221 33.996 31.823 -0.080 0.000 1.045 198 V HN 0.727 8.808 8.190 -0.032 0.090 0.465 199 E N 4.701 124.694 120.200 -0.346 0.000 2.110 199 E HA -0.347 3.850 4.350 -0.255 0.000 0.225 199 E C -0.114 176.289 176.600 -0.328 0.000 1.063 199 E CA 3.235 59.396 56.400 -0.399 0.000 0.906 199 E CB -0.167 29.103 29.700 -0.717 0.000 0.795 199 E HN 0.553 8.699 8.360 -0.357 0.000 0.479 200 R N -3.749 116.518 120.500 -0.388 0.000 2.700 200 R HA 0.084 4.299 4.340 -0.209 0.000 0.399 200 R C -1.359 174.829 176.300 -0.187 0.000 1.115 200 R CA -0.708 55.258 56.100 -0.222 0.000 1.058 200 R CB -0.185 30.011 30.300 -0.172 0.000 1.389 200 R HN -0.254 7.623 8.270 -0.655 0.000 0.582 201 F N -0.838 118.947 119.950 -0.274 0.000 2.645 201 F HA 0.203 4.664 4.527 -0.111 0.000 0.310 201 F C -2.122 173.608 175.800 -0.116 0.000 1.102 201 F CA -1.108 56.797 58.000 -0.159 0.000 0.952 201 F CB 4.177 43.097 39.000 -0.133 0.000 1.326 201 F HN -0.489 7.576 8.300 -0.057 0.201 0.456 202 I N -1.028 119.595 120.570 0.089 0.000 2.775 202 I HA 0.729 5.138 4.170 0.043 -0.213 0.295 202 I C -1.757 174.402 176.117 0.070 0.000 1.287 202 I CA -1.186 60.141 61.300 0.045 0.000 1.029 202 I CB 4.709 42.702 38.000 -0.010 0.000 1.282 202 I HN 0.101 8.364 8.210 0.089 0.000 0.426 203 E N 6.317 126.558 120.200 0.067 0.000 2.307 203 E HA 0.336 4.723 4.350 0.062 0.000 0.280 203 E C -2.241 174.399 176.600 0.066 0.000 0.900 203 E CA -1.396 55.047 56.400 0.072 0.000 0.790 203 E CB 3.433 33.189 29.700 0.093 0.000 1.261 203 E HN 0.233 8.627 8.360 0.057 0.000 0.405 204 I N 6.022 126.624 120.570 0.054 0.000 2.519 204 I HA -0.016 4.190 4.170 0.060 0.000 0.287 204 I C -1.178 174.974 176.117 0.058 0.000 1.047 204 I CA 0.153 61.485 61.300 0.053 0.000 1.381 204 I CB 1.526 39.548 38.000 0.037 0.000 1.417 204 I HN 0.331 8.569 8.210 0.046 0.000 0.540 205 G N 4.711 113.550 108.800 0.066 0.000 2.694 205 G HA2 0.426 4.417 3.960 0.052 0.000 0.290 205 G HA3 0.426 4.427 3.960 0.068 0.000 0.290 205 G C -2.819 172.116 174.900 0.058 0.000 1.386 205 G CA -1.405 43.731 45.100 0.061 0.000 0.872 205 G HN 0.480 8.705 8.290 0.072 0.108 0.475 206 S N -1.275 114.455 115.700 0.050 0.000 2.564 206 S HA 0.686 5.382 4.470 0.074 -0.183 0.274 206 S C -1.248 173.381 174.600 0.049 0.000 1.124 206 S CA -0.960 57.274 58.200 0.056 0.000 0.869 206 S CB 3.546 66.773 63.200 0.046 0.000 1.105 206 S HN -0.039 8.298 8.310 0.044 0.000 0.472 207 G N 2.032 110.872 108.800 0.065 0.000 2.755 207 G HA2 0.335 4.314 3.960 0.032 0.000 0.297 207 G HA3 0.335 4.385 3.960 0.018 -0.080 0.297 207 G C -0.083 174.854 174.900 0.061 0.000 1.441 207 G CA -0.606 44.519 45.100 0.042 0.000 0.964 207 G HN 0.425 8.775 8.290 0.101 0.000 0.540 208 T N -1.071 113.507 114.554 0.040 0.000 2.684 208 T HA -0.402 4.165 4.350 0.075 -0.173 0.267 208 T C -0.352 174.360 174.700 0.019 0.000 1.032 208 T CA 2.234 64.361 62.100 0.044 0.000 1.155 208 T CB 0.007 68.884 68.868 0.015 0.000 0.857 208 T HN 0.285 8.541 8.240 0.026 0.000 0.457 209 S N -0.286 115.377 115.700 -0.061 0.000 2.638 209 S HA 0.174 4.454 4.470 -0.317 0.000 0.302 209 S C -0.291 174.170 174.600 -0.232 0.000 1.096 209 S CA -0.857 57.223 58.200 -0.200 0.000 0.953 209 S CB 3.041 66.143 63.200 -0.163 0.000 1.107 209 S HN -0.712 7.563 8.310 -0.043 0.009 0.503 210 K N 3.119 123.287 120.400 -0.387 0.000 2.002 210 K HA -0.354 3.848 4.320 -0.198 0.000 0.209 210 K C 1.870 178.360 176.600 -0.183 0.000 1.048 210 K CA 4.353 60.474 56.287 -0.277 0.000 0.930 210 K CB -0.355 31.958 32.500 -0.311 0.000 0.714 210 K HN 0.627 8.565 8.250 -0.520 0.000 0.438 211 K N -2.867 117.427 120.400 -0.178 0.000 2.044 211 K HA -0.343 3.872 4.320 -0.174 0.000 0.210 211 K C 2.289 178.803 176.600 -0.144 0.000 1.049 211 K CA 3.030 59.224 56.287 -0.155 0.000 0.927 211 K CB -0.755 31.672 32.500 -0.122 0.000 0.713 211 K HN 0.075 8.210 8.250 -0.193 0.000 0.443 212 L N -1.532 119.623 121.223 -0.112 0.000 2.005 212 L HA -0.225 4.069 4.340 -0.075 0.000 0.207 212 L C 1.888 178.714 176.870 -0.073 0.000 1.072 212 L CA 2.673 57.466 54.840 -0.079 0.000 0.744 212 L CB -0.314 41.713 42.059 -0.053 0.000 0.895 212 L HN -0.588 7.568 8.230 -0.117 0.004 0.433 213 A N -0.535 122.249 122.820 -0.061 0.000 1.881 213 A HA -0.548 3.775 4.320 0.004 0.000 0.219 213 A C 1.448 178.995 177.584 -0.061 0.000 1.215 213 A CA 3.489 55.511 52.037 -0.025 0.000 0.648 213 A CB -1.085 17.925 19.000 0.016 0.000 0.832 213 A HN 0.263 8.372 8.150 -0.068 0.000 0.455 214 K N -1.975 118.320 120.400 -0.175 0.000 2.052 214 K HA -0.424 3.706 4.320 -0.317 0.000 0.215 214 K C 2.275 178.758 176.600 -0.196 0.000 1.053 214 K CA 3.413 59.466 56.287 -0.390 0.000 0.934 214 K CB -0.227 31.784 32.500 -0.815 0.000 0.717 214 K HN -0.378 7.761 8.250 -0.185 0.000 0.450 215 R N -2.656 117.760 120.500 -0.140 0.000 2.073 215 R HA -0.352 3.973 4.340 -0.025 0.000 0.234 215 R C 2.578 178.882 176.300 0.006 0.000 1.134 215 R CA 3.615 59.687 56.100 -0.046 0.000 0.952 215 R CB -0.344 29.928 30.300 -0.046 0.000 0.850 215 R HN -0.403 7.694 8.270 -0.162 0.076 0.433 216 N N -0.209 118.492 118.700 0.002 0.000 2.091 216 N HA -0.385 4.368 4.740 0.022 0.000 0.193 216 N C 2.189 177.729 175.510 0.051 0.000 1.021 216 N CA 3.660 56.724 53.050 0.024 0.000 0.862 216 N CB -0.358 38.142 38.487 0.023 0.000 1.018 216 N HN -0.210 8.093 8.380 -0.020 0.065 0.429 217 A N -0.901 121.963 122.820 0.074 0.000 1.854 217 A HA -0.141 4.233 4.320 0.090 0.000 0.214 217 A C 1.294 178.956 177.584 0.129 0.000 1.192 217 A CA 2.699 54.803 52.037 0.112 0.000 0.611 217 A CB -0.438 18.659 19.000 0.161 0.000 0.832 217 A HN -0.158 8.018 8.150 0.060 0.009 0.442 218 A N -0.811 122.112 122.820 0.172 0.000 1.869 218 A HA -0.452 3.973 4.320 0.175 0.000 0.218 218 A C 1.524 179.166 177.584 0.097 0.000 1.203 218 A CA 2.931 55.067 52.037 0.166 0.000 0.638 218 A CB -0.644 18.477 19.000 0.201 0.000 0.831 218 A HN -0.023 8.239 8.150 0.187 0.000 0.450 219 A N -2.148 120.715 122.820 0.072 0.000 1.881 219 A HA -0.460 3.886 4.320 0.044 0.000 0.219 219 A C 2.172 179.787 177.584 0.050 0.000 1.215 219 A CA 3.261 55.328 52.037 0.050 0.000 0.648 219 A CB -0.973 18.049 19.000 0.037 0.000 0.832 219 A HN 0.119 8.310 8.150 0.069 0.000 0.455 220 K N -2.471 117.962 120.400 0.056 0.000 2.074 220 K HA -0.404 3.946 4.320 0.050 0.000 0.209 220 K C 2.366 179.006 176.600 0.067 0.000 1.048 220 K CA 2.847 59.169 56.287 0.058 0.000 0.926 220 K CB -0.182 32.355 32.500 0.061 0.000 0.713 220 K HN -0.877 7.408 8.250 0.058 0.000 0.444 221 M N 0.446 120.092 119.600 0.076 0.000 2.106 221 M HA -0.374 4.168 4.480 0.103 0.000 0.259 221 M C 1.355 177.680 176.300 0.041 0.000 1.068 221 M CA 2.197 57.543 55.300 0.076 0.000 1.100 221 M CB -0.609 32.037 32.600 0.077 0.000 1.351 221 M HN -0.359 7.894 8.290 0.081 0.086 0.404 222 L N -2.641 118.603 121.223 0.034 0.000 1.991 222 L HA -0.516 3.823 4.340 -0.002 0.000 0.221 222 L C 2.159 179.032 176.870 0.006 0.000 1.079 222 L CA 3.207 58.054 54.840 0.012 0.000 0.778 222 L CB -1.219 40.850 42.059 0.018 0.000 0.893 222 L HN -0.085 8.077 8.230 0.047 0.096 0.437 223 L N -3.260 117.979 121.223 0.027 0.000 2.027 223 L HA -0.427 3.928 4.340 0.024 0.000 0.206 223 L C 2.331 179.236 176.870 0.059 0.000 1.074 223 L CA 2.818 57.679 54.840 0.035 0.000 0.745 223 L CB -0.849 41.234 42.059 0.041 0.000 0.898 223 L HN -0.769 7.482 8.230 0.034 0.000 0.433 224 R N -1.899 118.655 120.500 0.090 0.000 2.115 224 R HA -0.371 4.080 4.340 0.184 0.000 0.239 224 R C 2.436 178.862 176.300 0.209 0.000 1.133 224 R CA 2.700 58.910 56.100 0.183 0.000 0.935 224 R CB -0.427 30.014 30.300 0.235 0.000 0.853 224 R HN -0.439 7.879 8.270 0.079 0.000 0.433 225 V N -5.432 114.433 119.914 -0.082 0.000 2.548 225 V HA -0.192 3.268 4.120 -1.101 0.000 0.249 225 V C 1.829 177.834 176.094 -0.149 0.000 1.055 225 V CA 2.121 64.120 62.300 -0.501 0.000 1.065 225 V CB -0.635 30.851 31.823 -0.562 0.000 0.681 225 V HN 0.095 8.249 8.190 -0.060 0.000 0.462 226 S N 0.187 115.853 115.700 -0.057 0.000 2.378 226 S HA -0.276 4.165 4.470 -0.048 0.000 0.221 226 S C 1.239 175.853 174.600 0.024 0.000 1.037 226 S CA 3.036 61.224 58.200 -0.021 0.000 1.069 226 S CB 0.715 63.911 63.200 -0.007 0.000 1.006 226 S HN 0.175 8.280 8.310 -0.046 0.178 0.423 227 G N -0.387 108.448 108.800 0.058 0.000 3.594 227 G HA2 0.102 4.126 3.960 0.107 0.000 0.107 227 G HA3 0.102 4.095 3.960 0.055 0.000 0.107 227 G C -2.951 171.995 174.900 0.076 0.000 1.307 227 G CA 0.307 45.452 45.100 0.076 0.000 1.089 227 G HN -0.099 8.226 8.290 0.058 0.000 0.364 228 P HA 0.076 4.524 4.420 0.046 0.000 0.271 228 P C -1.394 175.937 177.300 0.051 0.000 1.220 228 P CA -0.231 62.897 63.100 0.046 0.000 0.768 228 P CB 0.606 32.325 31.700 0.032 0.000 0.848 229 S N 2.710 118.440 115.700 0.051 0.000 2.577 229 S HA 0.119 4.621 4.470 0.054 0.000 0.294 229 S C -0.357 174.266 174.600 0.038 0.000 1.161 229 S CA -0.976 57.255 58.200 0.051 0.000 1.143 229 S CB 0.481 63.717 63.200 0.061 0.000 0.991 229 S HN 0.155 8.493 8.310 0.047 0.000 0.475 230 S N 6.003 121.722 115.700 0.033 0.000 2.414 230 S HA 0.075 4.559 4.470 0.024 0.000 0.290 230 S C -0.111 174.505 174.600 0.026 0.000 1.160 230 S CA -0.060 58.156 58.200 0.026 0.000 1.069 230 S CB -0.071 63.142 63.200 0.023 0.000 1.012 230 S HN 0.490 8.821 8.310 0.035 0.000 0.510 231 G N 0.000 108.814 108.800 0.023 0.000 5.446 231 G HA2 0.000 nan 3.960 nan 0.000 0.244 231 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 231 G CA 0.000 45.113 45.100 0.021 0.000 0.502 231 G HN 0.000 8.303 8.290 0.022 0.000 0.925