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 2kqn_1_B DATA FIRST_RESID 201 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIN NYLIWYQQKP GQAPKLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE FTFTISSLQP EDLATYYcQQ YDNLPYTFGQ DATA SEQUENCE GTKLEIKR 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 201 D HA 0.000 4.641 4.640 0.002 0.000 0.175 201 D C 0.000 176.310 176.300 0.017 0.000 2.045 201 D CA 0.000 54.002 54.000 0.004 0.000 0.868 201 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 202 I N 1.843 122.430 120.570 0.029 0.000 2.306 202 I HA 0.142 4.332 4.170 0.033 0.000 0.288 202 I C -0.872 175.258 176.117 0.023 0.000 1.036 202 I CA -0.710 60.611 61.300 0.034 0.000 1.221 202 I CB 0.765 38.794 38.000 0.048 0.000 1.385 202 I HN 0.149 8.380 8.210 0.035 0.000 0.472 203 Q N 7.674 127.488 119.800 0.023 0.000 2.295 203 Q HA 0.032 4.379 4.340 0.012 0.000 0.259 203 Q C -0.710 175.308 176.000 0.030 0.000 0.976 203 Q CA -0.037 55.779 55.803 0.021 0.000 0.923 203 Q CB 0.815 29.568 28.738 0.025 0.000 1.185 203 Q HN 0.472 8.758 8.270 0.026 0.000 0.410 204 M N 6.087 125.699 119.600 0.019 0.000 2.084 204 M HA 0.281 4.932 4.480 0.041 -0.146 0.351 204 M C -0.292 176.040 176.300 0.054 0.000 1.240 204 M CA -0.796 54.520 55.300 0.026 0.000 1.083 204 M CB 0.272 32.862 32.600 -0.017 0.000 1.593 204 M HN -0.038 8.257 8.290 0.008 0.000 0.463 205 T N 7.906 122.506 114.554 0.078 0.000 2.788 205 T HA 0.294 4.693 4.350 0.083 0.000 0.296 205 T C -1.663 173.113 174.700 0.128 0.000 1.009 205 T CA -0.058 62.097 62.100 0.092 0.000 0.949 205 T CB 0.813 69.731 68.868 0.083 0.000 0.946 205 T HN 1.100 9.281 8.240 0.087 0.112 0.453 206 Q N 8.049 127.934 119.800 0.142 0.000 2.245 206 Q HA 0.641 5.289 4.340 0.230 -0.169 0.256 206 Q C -1.112 174.991 176.000 0.171 0.000 0.942 206 Q CA -0.875 55.046 55.803 0.196 0.000 0.896 206 Q CB 2.551 31.430 28.738 0.235 0.000 1.272 206 Q HN 0.581 8.926 8.270 0.126 0.000 0.442 207 S N 3.898 119.707 115.700 0.182 0.000 2.564 207 S HA 0.635 5.180 4.470 0.125 0.000 0.274 207 S C -2.667 172.017 174.600 0.140 0.000 1.124 207 S CA -2.569 55.715 58.200 0.140 0.000 0.869 207 S CB 2.345 65.615 63.200 0.116 0.000 1.105 207 S HN 0.918 9.261 8.310 0.223 0.101 0.472 208 P HA 0.426 4.898 4.420 0.087 0.000 0.279 208 P C 0.213 177.573 177.300 0.100 0.000 1.276 208 P CA -0.738 62.417 63.100 0.092 0.000 0.801 208 P CB 1.185 32.928 31.700 0.073 0.000 1.127 209 S N -0.775 114.975 115.700 0.084 0.000 2.383 209 S HA -0.034 4.814 4.470 0.092 -0.322 0.229 209 S C 0.638 175.290 174.600 0.088 0.000 1.030 209 S CA 2.585 60.835 58.200 0.083 0.000 1.002 209 S CB 0.070 63.310 63.200 0.065 0.000 0.829 209 S HN 0.283 8.637 8.310 0.073 0.000 0.467 210 S N -3.379 112.369 115.700 0.081 0.000 2.556 210 S HA 0.502 5.292 4.470 0.099 -0.261 0.280 210 S C -1.883 172.760 174.600 0.071 0.000 1.141 210 S CA -0.529 57.720 58.200 0.082 0.000 0.883 210 S CB 2.448 65.691 63.200 0.071 0.000 1.103 210 S HN -0.743 7.598 8.310 0.073 0.013 0.453 211 L N -2.699 118.569 121.223 0.075 0.000 2.506 211 L HA 0.616 4.986 4.340 0.051 0.000 0.257 211 L C -2.289 174.617 176.870 0.061 0.000 0.964 211 L CA -0.814 54.062 54.840 0.060 0.000 0.836 211 L CB 3.687 45.778 42.059 0.054 0.000 1.384 211 L HN 0.545 8.829 8.230 0.089 0.000 0.410 212 S N 1.265 116.994 115.700 0.048 0.000 2.501 212 S HA 0.814 5.508 4.470 0.059 -0.189 0.301 212 S C -0.997 173.624 174.600 0.035 0.000 1.096 212 S CA -0.556 57.672 58.200 0.047 0.000 1.063 212 S CB 1.676 64.899 63.200 0.040 0.000 1.042 212 S HN 0.282 8.616 8.310 0.040 0.000 0.494 213 A N 5.450 128.292 122.820 0.036 0.000 2.475 213 A HA 0.659 5.143 4.320 0.013 -0.156 0.301 213 A C -2.222 175.375 177.584 0.022 0.000 1.059 213 A CA -1.514 50.536 52.037 0.021 0.000 0.710 213 A CB 3.691 22.699 19.000 0.013 0.000 1.288 213 A HN 1.105 9.177 8.150 0.048 0.106 0.408 214 S N -0.185 115.521 115.700 0.010 0.000 2.654 214 S HA 0.189 4.670 4.470 0.019 0.000 0.283 214 S C 0.151 174.753 174.600 0.004 0.000 1.180 214 S CA -2.301 55.905 58.200 0.011 0.000 1.021 214 S CB 1.333 64.535 63.200 0.004 0.000 1.018 214 S HN -0.370 8.101 8.310 0.002 -0.161 0.532 215 V N 4.303 124.222 119.914 0.009 0.000 2.539 215 V HA -0.593 3.576 4.120 0.004 -0.046 0.300 215 V C 1.196 177.279 176.094 -0.018 0.000 1.019 215 V CA 2.599 64.900 62.300 0.001 0.000 1.160 215 V CB -1.817 30.011 31.823 0.008 0.000 0.901 215 V HN 0.649 8.849 8.190 0.015 0.000 0.481 216 G N 8.019 116.797 108.800 -0.037 0.000 2.213 216 G HA2 -0.388 3.531 3.960 -0.068 0.000 0.226 216 G HA3 -0.388 3.547 3.960 -0.041 0.000 0.226 216 G C -0.985 173.880 174.900 -0.058 0.000 0.992 216 G CA -0.343 44.726 45.100 -0.052 0.000 0.632 216 G HN 0.630 8.843 8.290 -0.042 0.051 0.511 217 D N 2.054 122.425 120.400 -0.048 0.000 2.304 217 D HA 0.100 4.712 4.640 -0.047 0.000 0.247 217 D C -0.508 175.751 176.300 -0.069 0.000 1.089 217 D CA -0.441 53.531 54.000 -0.047 0.000 0.910 217 D CB 1.601 42.386 40.800 -0.026 0.000 1.199 217 D HN 0.077 8.235 8.370 -0.036 0.190 0.426 218 R N 1.079 121.535 120.500 -0.073 0.000 2.459 218 R HA 0.596 5.055 4.340 -0.131 -0.197 0.281 218 R C -0.492 175.759 176.300 -0.081 0.000 1.050 218 R CA -0.446 55.594 56.100 -0.099 0.000 1.055 218 R CB 1.564 31.804 30.300 -0.100 0.000 1.045 218 R HN 0.137 8.371 8.270 -0.060 0.000 0.495 219 V N 4.230 124.080 119.914 -0.107 0.000 2.531 219 V HA 0.288 4.383 4.120 -0.042 0.000 0.301 219 V C -1.669 174.370 176.094 -0.091 0.000 1.034 219 V CA -1.351 60.905 62.300 -0.074 0.000 0.865 219 V CB 2.833 34.619 31.823 -0.062 0.000 0.995 219 V HN 0.616 8.714 8.190 -0.153 0.000 0.424 220 T N 9.054 123.582 114.554 -0.044 0.000 2.791 220 T HA 0.465 4.913 4.350 -0.079 -0.146 0.288 220 T C -1.007 173.712 174.700 0.031 0.000 0.999 220 T CA -0.186 61.894 62.100 -0.034 0.000 0.952 220 T CB 0.949 69.798 68.868 -0.032 0.000 0.938 220 T HN 0.272 8.499 8.240 -0.022 0.000 0.444 221 I N 7.836 128.448 120.570 0.070 0.000 2.603 221 I HA 0.298 4.675 4.170 0.132 -0.128 0.300 221 I C -1.446 174.780 176.117 0.182 0.000 1.017 221 I CA -1.631 59.753 61.300 0.141 0.000 1.098 221 I CB 3.612 41.720 38.000 0.180 0.000 1.279 221 I HN 1.215 9.338 8.210 0.043 0.113 0.437 222 T N 6.507 121.206 114.554 0.242 0.000 2.881 222 T HA 0.707 5.448 4.350 0.357 -0.177 0.290 222 T C -2.138 172.793 174.700 0.385 0.000 1.000 222 T CA -0.657 61.624 62.100 0.302 0.000 0.978 222 T CB 2.088 71.066 68.868 0.183 0.000 0.997 222 T HN 0.775 9.147 8.240 0.219 0.000 0.443 223 c N 7.051 125.961 118.600 0.517 0.000 2.379 223 c HA 0.810 5.780 4.570 0.290 -0.226 0.323 223 c C -1.933 172.363 174.090 0.343 0.000 1.262 223 c CA -2.491 54.070 56.329 0.386 0.000 1.581 223 c CB 2.246 44.905 42.510 0.247 0.000 2.221 223 c HN 1.234 9.727 8.230 0.632 0.116 0.497 224 Q N 6.936 126.871 119.800 0.225 0.000 2.333 224 Q HA 1.118 5.887 4.340 0.186 -0.318 0.267 224 Q C -0.848 175.248 176.000 0.159 0.000 1.012 224 Q CA -2.209 53.700 55.803 0.175 0.000 0.824 224 Q CB 3.900 32.702 28.738 0.107 0.000 1.290 224 Q HN 1.108 9.364 8.270 0.185 0.124 0.449 225 A N 4.398 127.325 122.820 0.178 0.000 2.310 225 A HA 0.552 5.091 4.320 0.110 -0.154 0.299 225 A C -0.930 176.704 177.584 0.083 0.000 1.147 225 A CA -1.786 50.336 52.037 0.141 0.000 0.818 225 A CB 1.139 20.265 19.000 0.210 0.000 1.096 225 A HN 0.370 8.507 8.150 0.186 0.124 0.495 226 S N 1.291 117.027 115.700 0.061 0.000 2.370 226 S HA -0.310 4.185 4.470 0.040 0.000 0.226 226 S C -0.123 174.500 174.600 0.038 0.000 1.033 226 S CA 2.541 60.767 58.200 0.043 0.000 1.011 226 S CB 0.414 63.635 63.200 0.034 0.000 0.852 226 S HN 0.272 8.527 8.310 0.059 0.090 0.457 227 Q N -2.791 117.037 119.800 0.045 0.000 2.421 227 Q HA 0.095 4.453 4.340 0.030 0.000 0.280 227 Q C -2.099 173.932 176.000 0.052 0.000 1.085 227 Q CA -1.409 54.418 55.803 0.039 0.000 0.807 227 Q CB 2.600 31.359 28.738 0.034 0.000 1.405 227 Q HN -0.422 7.869 8.270 0.054 0.010 0.419 228 D N 2.154 122.579 120.400 0.040 0.000 2.443 228 D HA -0.154 4.613 4.640 0.059 -0.092 0.239 228 D C 0.206 176.544 176.300 0.064 0.000 1.136 228 D CA 1.876 55.904 54.000 0.046 0.000 0.879 228 D CB 0.306 41.116 40.800 0.017 0.000 1.195 228 D HN 0.274 8.661 8.370 0.028 0.000 0.443 229 I N -2.538 118.085 120.570 0.089 0.000 3.817 229 I HA 0.302 4.525 4.170 0.089 0.000 0.325 229 I C -0.008 176.121 176.117 0.020 0.000 1.550 229 I CA -0.677 60.673 61.300 0.083 0.000 1.100 229 I CB 0.837 38.873 38.000 0.060 0.000 1.216 229 I HN -0.341 7.837 8.210 0.119 0.103 0.481 230 N N 0.771 119.456 118.700 -0.026 0.000 3.797 230 N HA -0.422 4.263 4.740 -0.091 0.000 0.211 230 N C 0.098 175.503 175.510 -0.175 0.000 0.241 230 N CA 3.886 56.840 53.050 -0.160 0.000 2.596 230 N CB -1.499 36.802 38.487 -0.310 0.000 1.344 230 N HN 0.423 8.740 8.380 0.014 0.072 0.365 231 N N 0.457 118.918 118.700 -0.399 0.000 2.036 231 N HA 0.087 4.951 4.740 0.206 0.000 0.224 231 N C -1.455 173.911 175.510 -0.240 0.000 1.381 231 N CA 0.334 53.296 53.050 -0.146 0.000 0.746 231 N CB 1.547 39.940 38.487 -0.157 0.000 1.213 231 N HN -0.293 7.548 8.380 -0.879 0.011 0.524 232 Y N 0.724 120.914 120.300 -0.183 0.000 2.568 232 Y HA 0.058 4.434 4.550 -0.291 0.000 0.338 232 Y C -1.693 173.921 175.900 -0.476 0.000 1.245 232 Y CA -0.292 57.497 58.100 -0.519 0.000 1.667 232 Y CB -2.328 35.403 38.460 -1.214 0.000 1.568 232 Y HN 0.311 8.217 8.280 -0.443 0.108 0.471 233 L N 2.350 123.445 121.223 -0.213 0.000 2.401 233 L HA 0.815 5.057 4.340 -0.425 -0.157 0.266 233 L C -2.187 174.553 176.870 -0.217 0.000 0.991 233 L CA -1.795 52.776 54.840 -0.448 0.000 0.818 233 L CB 4.579 45.918 42.059 -1.199 0.000 1.321 233 L HN -0.096 8.047 8.230 -0.088 0.034 0.413 234 I N 2.741 123.145 120.570 -0.277 0.000 2.608 234 I HA 0.464 4.692 4.170 -0.107 -0.122 0.295 234 I C -1.650 174.153 176.117 -0.523 0.000 1.049 234 I CA -1.235 59.908 61.300 -0.262 0.000 1.063 234 I CB 3.648 41.520 38.000 -0.215 0.000 1.248 234 I HN 0.807 8.832 8.210 -0.310 0.000 0.424 235 W N 4.180 125.281 121.300 -0.331 0.000 2.478 235 W HA 0.569 5.333 4.660 -0.141 -0.188 0.318 235 W C -0.877 175.344 176.519 -0.497 0.000 1.062 235 W CA -1.578 55.599 57.345 -0.280 0.000 1.210 235 W CB 1.964 31.337 29.460 -0.145 0.000 1.325 235 W HN 1.161 9.202 8.180 -0.034 0.119 0.496 236 Y N 0.267 120.596 120.300 0.047 0.000 2.562 236 Y HA 0.783 5.461 4.550 -0.061 -0.164 0.343 236 Y C -1.216 174.421 175.900 -0.439 0.000 1.025 236 Y CA -2.043 55.953 58.100 -0.174 0.000 1.082 236 Y CB 4.371 42.679 38.460 -0.252 0.000 1.264 236 Y HN 1.019 9.402 8.280 0.173 0.000 0.478 237 Q N -1.015 118.601 119.800 -0.307 0.000 2.330 237 Q HA 0.592 4.472 4.340 -1.019 -0.151 0.269 237 Q C -1.477 174.233 176.000 -0.484 0.000 1.022 237 Q CA -2.007 53.401 55.803 -0.659 0.000 0.796 237 Q CB 3.407 31.778 28.738 -0.611 0.000 1.271 237 Q HN 0.936 9.129 8.270 -0.129 0.000 0.450 238 Q N 6.425 125.908 119.800 -0.527 0.000 2.431 238 Q HA 0.342 4.545 4.340 -0.227 0.000 0.249 238 Q C -1.257 174.616 176.000 -0.211 0.000 1.025 238 Q CA -1.464 54.165 55.803 -0.290 0.000 0.835 238 Q CB 2.084 30.712 28.738 -0.183 0.000 1.207 238 Q HN 0.768 8.524 8.270 -0.679 0.106 0.490 239 K N 8.172 128.479 120.400 -0.155 0.000 2.201 239 K HA 0.527 4.788 4.320 -0.099 0.000 0.278 239 K C -1.996 174.568 176.600 -0.061 0.000 1.027 239 K CA -2.582 53.647 56.287 -0.098 0.000 0.909 239 K CB -0.033 32.423 32.500 -0.073 0.000 1.062 239 K HN 0.120 8.282 8.250 -0.147 0.000 0.465 240 P HA -0.185 4.219 4.420 -0.026 0.000 0.255 240 P C 0.329 177.615 177.300 -0.023 0.000 1.173 240 P CA 1.599 64.684 63.100 -0.025 0.000 0.780 240 P CB -0.364 31.328 31.700 -0.013 0.000 0.758 241 G N 3.701 112.487 108.800 -0.024 0.000 2.352 241 G HA2 -0.204 3.746 3.960 -0.018 0.000 0.204 241 G HA3 -0.204 3.746 3.960 -0.017 0.000 0.204 241 G C -1.282 173.603 174.900 -0.025 0.000 1.004 241 G CA -0.330 44.758 45.100 -0.021 0.000 0.648 241 G HN 0.344 8.618 8.290 -0.027 0.000 0.491 242 Q N -0.457 119.324 119.800 -0.032 0.000 2.378 242 Q HA 0.296 4.620 4.340 -0.028 0.000 0.276 242 Q C -1.253 174.721 176.000 -0.043 0.000 1.083 242 Q CA -1.443 54.340 55.803 -0.034 0.000 0.856 242 Q CB 1.884 30.603 28.738 -0.032 0.000 1.383 242 Q HN -0.400 7.785 8.270 -0.037 0.062 0.458 243 A N 0.436 123.231 122.820 -0.041 0.000 2.346 243 A HA 0.210 4.496 4.320 -0.057 0.000 0.252 243 A C -0.717 176.831 177.584 -0.060 0.000 1.089 243 A CA -1.396 50.611 52.037 -0.050 0.000 0.797 243 A CB -0.997 17.978 19.000 -0.042 0.000 1.047 243 A HN 0.074 8.204 8.150 -0.033 0.000 0.494 244 P HA -0.200 4.258 4.420 -0.142 -0.123 0.262 244 P C -1.691 175.608 177.300 -0.001 0.000 1.199 244 P CA -0.255 62.784 63.100 -0.101 0.000 0.763 244 P CB -0.218 31.378 31.700 -0.172 0.000 0.790 245 K N 4.441 124.853 120.400 0.021 0.000 2.185 245 K HA 0.244 4.623 4.320 0.100 0.000 0.269 245 K C -1.137 175.577 176.600 0.190 0.000 0.987 245 K CA -1.822 54.513 56.287 0.081 0.000 0.865 245 K CB 2.484 34.980 32.500 -0.006 0.000 1.090 245 K HN 0.259 8.470 8.250 -0.066 0.000 0.450 246 L N 7.273 128.636 121.223 0.234 0.000 2.462 246 L HA -0.095 4.249 4.340 -0.191 -0.119 0.272 246 L C -0.887 175.989 176.870 0.010 0.000 1.166 246 L CA 1.444 56.318 54.840 0.057 0.000 0.880 246 L CB 0.387 42.499 42.059 0.088 0.000 1.142 246 L HN 0.651 9.010 8.230 0.214 0.000 0.473 247 L N 7.620 128.824 121.223 -0.032 0.000 2.433 247 L HA 0.239 4.570 4.340 -0.015 0.000 0.200 247 L C -1.680 175.235 176.870 0.074 0.000 1.059 247 L CA 0.365 55.213 54.840 0.013 0.000 0.835 247 L CB 3.371 45.446 42.059 0.025 0.000 1.076 247 L HN 0.973 9.126 8.230 -0.128 0.000 0.481 248 I N -5.636 115.014 120.570 0.133 0.000 2.582 248 I HA 0.398 4.675 4.170 0.016 -0.098 0.292 248 I C -2.190 174.031 176.117 0.173 0.000 1.066 248 I CA -1.320 60.066 61.300 0.142 0.000 1.053 248 I CB 3.051 41.204 38.000 0.255 0.000 1.241 248 I HN -0.643 7.642 8.210 0.125 0.000 0.421 249 Y N 1.791 122.149 120.300 0.097 0.000 2.605 249 Y HA 0.632 5.293 4.550 0.020 -0.099 0.343 249 Y C -1.292 174.679 175.900 0.119 0.000 1.036 249 Y CA -2.894 55.242 58.100 0.061 0.000 1.065 249 Y CB 2.874 41.342 38.460 0.013 0.000 1.288 249 Y HN 1.037 9.117 8.280 -0.332 0.000 0.481 250 D N 0.956 121.576 120.400 0.368 0.000 2.837 250 D HA -0.542 4.373 4.640 0.318 -0.084 0.230 250 D C -0.122 176.271 176.300 0.155 0.000 1.152 250 D CA 1.556 55.729 54.000 0.289 0.000 0.736 250 D CB -0.615 40.389 40.800 0.341 0.000 1.084 250 D HN 0.244 8.860 8.370 0.410 0.000 0.429 251 A N -4.228 118.682 122.820 0.150 0.000 2.070 251 A HA -0.569 3.922 4.320 0.284 0.000 0.231 251 A C -0.985 176.777 177.584 0.297 0.000 0.501 251 A CA 3.006 55.196 52.037 0.256 0.000 1.119 251 A CB -1.308 17.895 19.000 0.337 0.000 1.430 251 A HN 0.613 8.725 8.150 0.132 0.117 0.706 252 S N -3.606 112.184 115.700 0.150 0.000 2.578 252 S HA 0.312 4.971 4.470 0.100 -0.129 0.228 252 S C -0.184 174.395 174.600 -0.035 0.000 1.022 252 S CA -0.300 57.945 58.200 0.076 0.000 0.967 252 S CB 1.709 64.948 63.200 0.066 0.000 0.914 252 S HN -0.034 8.249 8.310 0.119 0.099 0.515 253 T N 5.864 120.339 114.554 -0.132 0.000 2.749 253 T HA 0.051 4.283 4.350 -0.197 0.000 0.295 253 T C -1.414 172.986 174.700 -0.499 0.000 0.936 253 T CA 0.384 62.287 62.100 -0.329 0.000 1.060 253 T CB 0.650 69.248 68.868 -0.451 0.000 0.904 253 T HN -0.159 8.026 8.240 -0.092 0.000 0.500 254 L N 6.496 127.542 121.223 -0.295 0.000 2.349 254 L HA 0.093 4.347 4.340 -0.143 0.000 0.275 254 L C 0.030 176.795 176.870 -0.175 0.000 1.115 254 L CA -0.269 54.462 54.840 -0.182 0.000 0.820 254 L CB 0.701 42.726 42.059 -0.058 0.000 1.135 254 L HN 0.575 8.684 8.230 -0.201 0.000 0.445 255 E N 4.926 125.107 120.200 -0.031 0.000 2.383 255 E HA -0.122 4.467 4.350 0.398 0.000 0.264 255 E C -0.638 176.029 176.600 0.112 0.000 1.050 255 E CA -0.847 55.663 56.400 0.184 0.000 0.896 255 E CB 1.462 31.298 29.700 0.226 0.000 0.982 255 E HN -0.155 8.194 8.360 -0.018 0.000 0.424 256 T N 5.495 120.128 114.554 0.132 0.000 2.817 256 T HA -0.121 4.271 4.350 0.070 0.000 0.295 256 T C 0.382 175.121 174.700 0.066 0.000 0.958 256 T CA 2.033 64.183 62.100 0.085 0.000 1.157 256 T CB -0.270 68.646 68.868 0.080 0.000 0.898 256 T HN 0.252 8.604 8.240 0.187 0.000 0.536 257 G N 5.659 114.492 108.800 0.055 0.000 2.138 257 G HA2 -0.178 3.810 3.960 0.047 0.000 0.193 257 G HA3 -0.178 3.809 3.960 0.044 0.000 0.193 257 G C -1.153 173.779 174.900 0.054 0.000 0.998 257 G CA -0.351 44.779 45.100 0.049 0.000 0.668 257 G HN 0.229 8.551 8.290 0.053 0.000 0.516 258 V N 1.805 121.757 119.914 0.063 0.000 2.357 258 V HA 0.423 4.586 4.120 0.072 0.000 0.284 258 V C -2.075 174.106 176.094 0.146 0.000 1.018 258 V CA -3.768 58.584 62.300 0.087 0.000 0.841 258 V CB 1.007 32.864 31.823 0.056 0.000 0.991 258 V HN -0.630 7.596 8.190 0.060 0.000 0.437 259 P HA 0.140 4.618 4.420 0.096 0.000 0.267 259 P C 0.030 177.414 177.300 0.139 0.000 1.200 259 P CA -0.341 62.864 63.100 0.175 0.000 0.772 259 P CB 0.782 32.602 31.700 0.199 0.000 0.855 260 S N 1.728 117.439 115.700 0.018 0.000 2.547 260 S HA -0.229 4.234 4.470 -0.012 0.000 0.235 260 S C 0.653 175.170 174.600 -0.138 0.000 0.980 260 S CA 1.970 60.147 58.200 -0.039 0.000 0.941 260 S CB 0.232 63.403 63.200 -0.048 0.000 0.763 260 S HN 0.200 8.513 8.310 0.005 0.000 0.532 261 R N -1.900 118.458 120.500 -0.238 0.000 2.127 261 R HA -0.229 3.894 4.340 -0.361 0.000 0.238 261 R C -0.059 175.831 176.300 -0.683 0.000 1.134 261 R CA 2.022 57.828 56.100 -0.490 0.000 0.975 261 R CB -0.100 29.801 30.300 -0.666 0.000 0.865 261 R HN -0.289 7.808 8.270 -0.159 0.078 0.447 262 F N -2.791 117.033 119.950 -0.211 0.000 2.408 262 F HA 0.466 4.813 4.527 -0.541 -0.144 0.344 262 F C -0.987 174.596 175.800 -0.362 0.000 1.112 262 F CA -0.265 57.517 58.000 -0.362 0.000 1.096 262 F CB 0.879 39.751 39.000 -0.214 0.000 1.129 262 F HN -0.596 7.582 8.300 -0.178 0.016 0.486 263 S N 0.536 116.004 115.700 -0.386 0.000 2.536 263 S HA 0.324 4.693 4.470 -0.168 0.000 0.271 263 S C -1.499 172.873 174.600 -0.381 0.000 1.134 263 S CA -1.212 56.815 58.200 -0.288 0.000 0.897 263 S CB 3.777 66.841 63.200 -0.226 0.000 1.094 263 S HN 0.403 8.318 8.310 -0.659 0.000 0.473 264 G N 1.083 109.769 108.800 -0.191 0.000 2.617 264 G HA2 0.652 4.708 3.960 -0.207 0.000 0.306 264 G HA3 0.652 4.686 3.960 -0.053 -0.105 0.306 264 G C -2.322 172.605 174.900 0.046 0.000 1.360 264 G CA -0.666 44.371 45.100 -0.106 0.000 0.983 264 G HN 0.049 8.273 8.290 -0.111 0.000 0.496 265 S N 3.544 119.308 115.700 0.106 0.000 2.536 265 S HA 0.507 5.061 4.470 0.141 0.000 0.271 265 S C -1.432 173.284 174.600 0.193 0.000 1.134 265 S CA -0.809 57.466 58.200 0.125 0.000 0.897 265 S CB 3.428 66.648 63.200 0.034 0.000 1.094 265 S HN 0.604 8.973 8.310 0.099 0.000 0.473 266 G N 2.272 111.172 108.800 0.167 0.000 2.343 266 G HA2 0.141 4.069 3.960 -0.052 0.000 0.289 266 G HA3 0.141 4.238 3.960 0.016 -0.128 0.289 266 G C -2.658 172.212 174.900 -0.051 0.000 1.295 266 G CA 0.568 45.682 45.100 0.023 0.000 0.869 266 G HN -0.302 8.079 8.290 0.152 0.000 0.522 267 S N -0.836 114.598 115.700 -0.443 0.000 2.560 267 S HA 0.325 4.959 4.470 0.022 -0.151 0.283 267 S C 0.326 174.630 174.600 -0.494 0.000 1.141 267 S CA -0.449 57.577 58.200 -0.290 0.000 0.902 267 S CB 2.819 65.950 63.200 -0.116 0.000 1.104 267 S HN 0.369 8.261 8.310 -0.698 0.000 0.454 268 G N 4.889 113.585 108.800 -0.172 0.000 5.359 268 G HA2 -0.506 3.647 3.960 0.075 0.000 0.333 268 G HA3 -0.506 3.575 3.960 -0.097 -0.180 0.333 268 G C 0.303 175.160 174.900 -0.072 0.000 1.365 268 G CA 2.420 47.485 45.100 -0.058 0.000 1.008 268 G HN 0.533 8.804 8.290 0.104 0.082 0.816 269 T N 2.434 116.827 114.554 -0.268 0.000 3.056 269 T HA 0.030 4.405 4.350 0.043 0.000 0.243 269 T C 0.108 174.640 174.700 -0.280 0.000 0.995 269 T CA 0.913 62.928 62.100 -0.142 0.000 1.091 269 T CB 2.009 70.840 68.868 -0.061 0.000 0.990 269 T HN -0.074 7.930 8.240 -0.329 0.039 0.464 270 E N 2.993 122.913 120.200 -0.466 0.000 2.115 270 E HA 0.379 4.776 4.350 -0.113 -0.115 0.282 270 E C -1.927 174.332 176.600 -0.568 0.000 0.987 270 E CA -0.495 55.710 56.400 -0.324 0.000 0.797 270 E CB 1.332 30.937 29.700 -0.159 0.000 1.086 270 E HN -0.777 7.304 8.360 -0.464 0.000 0.397 271 F N 5.193 125.255 119.950 0.186 0.000 2.529 271 F HA 0.422 5.212 4.527 0.244 -0.117 0.320 271 F C -0.758 175.274 175.800 0.387 0.000 1.118 271 F CA -1.336 56.853 58.000 0.316 0.000 0.915 271 F CB 3.542 42.796 39.000 0.423 0.000 1.161 271 F HN 0.994 9.438 8.300 0.241 0.000 0.445 272 T N 4.735 119.544 114.554 0.426 0.000 2.829 272 T HA 0.680 5.335 4.350 0.250 -0.154 0.280 272 T C -1.906 172.815 174.700 0.034 0.000 0.999 272 T CA -0.744 61.485 62.100 0.215 0.000 0.983 272 T CB 2.186 71.105 68.868 0.085 0.000 0.968 272 T HN 1.111 9.471 8.240 0.389 0.114 0.446 273 F N 8.205 127.933 119.950 -0.370 0.000 2.507 273 F HA 0.766 5.090 4.527 -0.655 -0.190 0.328 273 F C -2.591 172.977 175.800 -0.388 0.000 1.136 273 F CA -2.146 55.442 58.000 -0.686 0.000 0.930 273 F CB 3.742 41.865 39.000 -1.462 0.000 1.166 273 F HN 1.189 9.383 8.300 0.015 0.114 0.436 274 T N 10.165 124.263 114.554 -0.761 0.000 2.881 274 T HA 0.863 5.230 4.350 -0.379 -0.245 0.290 274 T C -1.340 172.945 174.700 -0.692 0.000 1.000 274 T CA -0.726 61.049 62.100 -0.542 0.000 0.978 274 T CB 2.859 71.538 68.868 -0.315 0.000 0.997 274 T HN 1.039 8.745 8.240 -0.891 0.000 0.443 275 I N 7.378 127.639 120.570 -0.515 0.000 2.307 275 I HA 0.248 4.206 4.170 -0.637 -0.171 0.289 275 I C 0.397 176.293 176.117 -0.368 0.000 1.021 275 I CA -0.830 60.175 61.300 -0.492 0.000 1.224 275 I CB 0.359 38.156 38.000 -0.340 0.000 1.376 275 I HN 0.951 8.827 8.210 -0.376 0.108 0.470 276 S N 7.383 122.851 115.700 -0.386 0.000 2.402 276 S HA -0.249 4.087 4.470 -0.223 0.000 0.229 276 S C -1.026 173.432 174.600 -0.236 0.000 1.021 276 S CA 2.781 60.818 58.200 -0.272 0.000 0.974 276 S CB 0.564 63.613 63.200 -0.252 0.000 0.800 276 S HN 0.883 8.793 8.310 -0.476 0.113 0.484 277 S N -1.480 114.044 115.700 -0.294 0.000 2.737 277 S HA 0.104 4.479 4.470 -0.159 0.000 0.269 277 S C -1.993 172.472 174.600 -0.224 0.000 1.150 277 S CA -0.796 57.275 58.200 -0.215 0.000 1.077 277 S CB 1.614 64.706 63.200 -0.181 0.000 1.075 277 S HN -0.730 7.309 8.310 -0.417 0.021 0.476 278 L N 4.107 125.249 121.223 -0.136 0.000 2.525 278 L HA -0.076 4.235 4.340 -0.049 0.000 0.278 278 L C -1.225 175.634 176.870 -0.019 0.000 1.218 278 L CA 0.456 55.262 54.840 -0.057 0.000 0.878 278 L CB 0.747 42.798 42.059 -0.014 0.000 1.127 278 L HN -0.223 7.938 8.230 -0.115 0.000 0.492 279 Q N 5.047 124.879 119.800 0.054 0.000 2.387 279 Q HA 0.341 4.702 4.340 0.035 0.000 0.273 279 Q C -1.184 174.875 176.000 0.099 0.000 1.089 279 Q CA -2.894 52.953 55.803 0.074 0.000 0.824 279 Q CB 0.150 28.956 28.738 0.114 0.000 1.367 279 Q HN 0.049 8.390 8.270 0.118 0.000 0.443 280 P HA -0.194 4.262 4.420 0.061 0.000 0.215 280 P C 1.181 178.527 177.300 0.076 0.000 1.153 280 P CA 2.535 65.674 63.100 0.065 0.000 0.853 280 P CB 0.263 31.990 31.700 0.046 0.000 0.788 281 E N -5.244 115.006 120.200 0.083 0.000 2.358 281 E HA -0.178 4.205 4.350 0.055 0.000 0.195 281 E C 0.228 176.886 176.600 0.096 0.000 1.010 281 E CA 1.374 57.819 56.400 0.074 0.000 0.856 281 E CB -0.508 29.230 29.700 0.064 0.000 0.795 281 E HN 0.346 8.757 8.360 0.085 0.000 0.504 282 D N -1.343 119.153 120.400 0.159 0.000 2.336 282 D HA 0.049 4.785 4.640 0.160 0.000 0.228 282 D C -1.320 175.140 176.300 0.267 0.000 1.120 282 D CA 0.215 54.358 54.000 0.238 0.000 0.839 282 D CB 0.171 41.228 40.800 0.428 0.000 0.932 282 D HN -0.535 7.760 8.370 0.163 0.172 0.509 283 L N 1.029 122.353 121.223 0.169 0.000 2.361 283 L HA -0.092 4.381 4.340 0.221 0.000 0.278 283 L C -2.482 174.439 176.870 0.084 0.000 1.113 283 L CA 0.504 55.437 54.840 0.155 0.000 0.849 283 L CB 0.265 42.384 42.059 0.099 0.000 1.155 283 L HN -1.004 7.204 8.230 0.128 0.100 0.452 284 A N 4.217 127.086 122.820 0.082 0.000 2.511 284 A HA 0.170 4.483 4.320 -0.082 -0.042 0.293 284 A C -2.148 175.365 177.584 -0.118 0.000 1.098 284 A CA -0.692 51.273 52.037 -0.121 0.000 0.643 284 A CB 2.309 21.074 19.000 -0.391 0.000 1.302 284 A HN -0.172 8.109 8.150 0.218 0.000 0.446 285 T N 1.836 116.267 114.554 -0.204 0.000 2.744 285 T HA 0.349 4.736 4.350 0.062 0.000 0.291 285 T C -1.066 173.442 174.700 -0.320 0.000 0.957 285 T CA 0.185 62.234 62.100 -0.085 0.000 1.002 285 T CB 0.508 69.392 68.868 0.027 0.000 0.919 285 T HN -0.048 8.053 8.240 -0.231 0.000 0.468 286 Y N 7.158 127.445 120.300 -0.022 0.000 2.361 286 Y HA 0.490 5.045 4.550 -0.280 -0.172 0.332 286 Y C -0.949 174.981 175.900 0.050 0.000 1.101 286 Y CA -1.029 57.003 58.100 -0.114 0.000 1.137 286 Y CB 2.591 40.968 38.460 -0.139 0.000 1.207 286 Y HN -0.275 8.167 8.280 0.270 0.000 0.463 287 Y N -4.413 116.027 120.300 0.233 0.000 2.638 287 Y HA 0.567 5.323 4.550 0.206 -0.083 0.335 287 Y C -2.231 173.755 175.900 0.144 0.000 1.155 287 Y CA -2.772 55.447 58.100 0.199 0.000 1.046 287 Y CB 2.517 41.063 38.460 0.144 0.000 1.303 287 Y HN 0.294 8.497 8.280 -0.128 0.000 0.460 288 c N -2.337 116.369 118.600 0.176 0.000 2.563 288 c HA 1.078 5.575 4.570 -0.499 -0.227 0.314 288 c C -1.407 172.656 174.090 -0.045 0.000 1.199 288 c CA -3.381 52.746 56.329 -0.336 0.000 1.564 288 c CB 3.521 45.439 42.510 -0.987 0.000 2.173 288 c HN 0.428 8.820 8.230 0.269 0.000 0.485 289 Q N 0.855 120.600 119.800 -0.092 0.000 2.345 289 Q HA 0.853 5.260 4.340 -0.199 -0.187 0.275 289 Q C -1.505 174.374 176.000 -0.202 0.000 1.063 289 Q CA -1.491 54.236 55.803 -0.126 0.000 0.819 289 Q CB 4.522 33.206 28.738 -0.090 0.000 1.356 289 Q HN 0.841 8.989 8.270 -0.203 0.000 0.418 290 Q N 2.534 122.188 119.800 -0.243 0.000 2.274 290 Q HA 0.502 4.840 4.340 -0.245 -0.145 0.260 290 Q C -0.633 175.093 176.000 -0.455 0.000 0.974 290 Q CA -2.418 53.226 55.803 -0.264 0.000 0.876 290 Q CB 2.243 30.862 28.738 -0.199 0.000 1.297 290 Q HN 0.107 8.237 8.270 -0.232 0.000 0.446 291 Y N -2.576 117.371 120.300 -0.589 0.000 2.696 291 Y HA 0.309 3.292 4.550 -2.611 0.000 0.260 291 Y C -1.106 174.515 175.900 -0.464 0.000 1.165 291 Y CA -1.966 55.469 58.100 -1.108 0.000 1.189 291 Y CB 0.136 38.127 38.460 -0.781 0.000 1.180 291 Y HN -0.452 7.531 8.280 -0.496 0.000 0.538 292 D N 0.899 121.124 120.400 -0.291 0.000 2.149 292 D HA -0.248 4.262 4.640 -0.217 0.000 0.206 292 D C -0.999 175.373 176.300 0.121 0.000 0.967 292 D CA 1.767 55.715 54.000 -0.087 0.000 0.848 292 D CB 0.692 41.505 40.800 0.022 0.000 0.998 292 D HN 0.099 8.234 8.370 -0.284 0.064 0.474 293 N N -2.912 115.927 118.700 0.231 0.000 2.260 293 N HA 0.032 4.868 4.740 0.160 0.000 0.293 293 N C -2.063 173.574 175.510 0.212 0.000 1.058 293 N CA -0.581 52.586 53.050 0.195 0.000 0.824 293 N CB 1.846 40.388 38.487 0.091 0.000 1.551 293 N HN -0.259 8.248 8.380 0.212 0.000 0.475 294 L N 2.816 124.024 121.223 -0.025 0.000 2.395 294 L HA 0.243 4.346 4.340 -0.520 -0.075 0.269 294 L C -1.250 175.539 176.870 -0.134 0.000 1.133 294 L CA -2.090 52.575 54.840 -0.291 0.000 0.812 294 L CB 0.101 41.924 42.059 -0.393 0.000 1.125 294 L HN 0.308 8.530 8.230 -0.014 0.000 0.452 295 P HA 0.046 4.245 4.420 -0.370 0.000 0.274 295 P C -1.881 175.363 177.300 -0.094 0.000 1.231 295 P CA -0.823 62.151 63.100 -0.210 0.000 0.790 295 P CB 0.712 32.338 31.700 -0.123 0.000 0.951 296 Y N -1.675 118.554 120.300 -0.119 0.000 2.313 296 Y HA 0.361 5.005 4.550 -0.152 -0.186 0.332 296 Y C 0.912 176.639 175.900 -0.289 0.000 1.071 296 Y CA -2.384 55.602 58.100 -0.189 0.000 1.169 296 Y CB 0.777 39.112 38.460 -0.207 0.000 1.192 296 Y HN 0.003 8.084 8.280 -0.332 0.000 0.487 297 T N 0.294 114.768 114.554 -0.134 0.000 2.912 297 T HA 0.367 4.594 4.350 -0.205 0.000 0.288 297 T C -1.028 173.464 174.700 -0.346 0.000 1.030 297 T CA -2.276 59.703 62.100 -0.201 0.000 1.020 297 T CB 2.810 71.641 68.868 -0.061 0.000 1.056 297 T HN 0.609 9.152 8.240 -0.075 -0.348 0.480 298 F N 0.956 120.859 119.950 -0.079 0.000 2.404 298 F HA 0.492 5.194 4.527 -0.050 -0.205 0.339 298 F C 1.161 176.907 175.800 -0.089 0.000 1.105 298 F CA -1.279 56.649 58.000 -0.120 0.000 1.087 298 F CB 1.632 40.411 39.000 -0.369 0.000 1.143 298 F HN 0.366 8.666 8.300 -0.001 0.000 0.491 299 G N 2.348 111.236 108.800 0.145 0.000 2.639 299 G HA2 0.160 4.315 3.960 0.087 0.000 0.312 299 G HA3 0.160 4.175 3.960 0.093 0.000 0.312 299 G C -0.847 174.161 174.900 0.179 0.000 0.911 299 G CA -0.665 44.506 45.100 0.118 0.000 1.410 299 G HN 0.952 9.220 8.290 0.155 0.115 0.469 300 Q N 4.022 123.894 119.800 0.121 0.000 2.228 300 Q HA 0.080 4.570 4.340 0.251 0.000 0.211 300 Q C 0.594 176.680 176.000 0.143 0.000 0.890 300 Q CA -1.405 54.477 55.803 0.131 0.000 0.953 300 Q CB -1.031 27.699 28.738 -0.013 0.000 1.053 300 Q HN -0.477 7.841 8.270 0.081 0.000 0.471 301 G N -0.398 108.490 108.800 0.147 0.000 2.776 301 G HA2 -0.132 3.890 3.960 0.103 0.000 0.209 301 G HA3 -0.132 4.086 3.960 0.124 -0.183 0.209 301 G C -1.232 173.756 174.900 0.147 0.000 1.145 301 G CA 0.292 45.469 45.100 0.129 0.000 0.791 301 G HN 0.364 8.639 8.290 0.156 0.108 0.530 302 T N 1.581 116.246 114.554 0.185 0.000 2.848 302 T HA 0.520 5.165 4.350 0.151 -0.204 0.285 302 T C -2.017 172.799 174.700 0.193 0.000 0.995 302 T CA -0.734 61.477 62.100 0.185 0.000 0.970 302 T CB 2.694 71.690 68.868 0.213 0.000 0.976 302 T HN -0.753 7.543 8.240 0.216 0.073 0.441 303 K N 5.946 126.441 120.400 0.158 0.000 2.345 303 K HA 0.367 4.788 4.320 0.168 0.000 0.255 303 K C -2.680 174.013 176.600 0.154 0.000 0.934 303 K CA -1.663 54.714 56.287 0.149 0.000 0.801 303 K CB 2.603 35.166 32.500 0.106 0.000 1.137 303 K HN 0.031 8.362 8.250 0.136 0.000 0.424 304 L N 7.086 128.423 121.223 0.190 0.000 2.295 304 L HA 0.966 5.608 4.340 0.148 -0.213 0.285 304 L C -1.139 175.813 176.870 0.136 0.000 1.035 304 L CA -0.973 53.978 54.840 0.185 0.000 0.806 304 L CB 2.739 44.978 42.059 0.301 0.000 1.214 304 L HN -0.258 8.095 8.230 0.204 0.000 0.426 305 E N 4.069 124.331 120.200 0.104 0.000 2.336 305 E HA 0.351 4.749 4.350 0.079 0.000 0.267 305 E C -1.569 175.074 176.600 0.071 0.000 0.906 305 E CA -2.817 53.630 56.400 0.079 0.000 0.781 305 E CB 3.832 33.568 29.700 0.061 0.000 1.261 305 E HN 0.046 8.464 8.360 0.098 0.000 0.436 306 I N 2.043 122.649 120.570 0.060 0.000 2.353 306 I HA 0.411 4.868 4.170 0.050 -0.257 0.293 306 I C 0.060 176.199 176.117 0.036 0.000 0.992 306 I CA -1.689 59.640 61.300 0.049 0.000 1.268 306 I CB 1.570 39.599 38.000 0.049 0.000 1.387 306 I HN 0.371 8.616 8.210 0.057 0.000 0.478 307 K N 7.639 128.056 120.400 0.029 0.000 2.379 307 K HA -0.067 4.267 4.320 0.023 0.000 0.284 307 K C -0.803 175.808 176.600 0.019 0.000 1.044 307 K CA 0.389 56.689 56.287 0.022 0.000 0.974 307 K CB 0.429 32.939 32.500 0.016 0.000 0.962 307 K HN 0.222 8.404 8.250 0.029 0.086 0.474 308 R N 0.000 120.510 120.500 0.017 0.000 2.786 308 R HA 0.000 4.348 4.340 0.014 0.000 0.208 308 R CA 0.000 56.109 56.100 0.015 0.000 0.921 308 R CB 0.000 30.307 30.300 0.012 0.000 0.687 308 R HN 0.000 8.281 8.270 0.018 0.000 0.535