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 2kgw_1_A DATA FIRST_RESID 198 DATA SEQUENCE APPGPPASGP cADLQSAINA VTGGPIAFGN DGASLIPADY EILNRVADKL DATA SEQUENCE KAcPDARVTI NGYTDNTGSE GINIPLSAQR AKIVADYLVA RGVAGDHIAT DATA SEQUENCE VGLGSVNPIA SNATPEGRAK NRRVEIVVN 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 198 A HA 0.000 4.321 4.320 0.001 0.000 0.244 198 A C 0.000 177.585 177.584 0.001 0.000 1.274 198 A CA 0.000 52.038 52.037 0.001 0.000 0.836 198 A CB 0.000 19.000 19.000 0.001 0.000 0.831 199 P HA 0.353 4.774 4.420 0.002 0.000 0.274 199 P C -2.219 175.081 177.300 0.002 0.000 1.237 199 P CA -0.673 62.428 63.100 0.002 0.000 0.793 199 P CB 0.089 31.790 31.700 0.002 0.000 0.977 200 P HA -0.016 4.405 4.420 0.001 0.000 0.274 200 P C -0.666 176.635 177.300 0.002 0.000 1.246 200 P CA -0.158 62.943 63.100 0.002 0.000 0.795 200 P CB 0.536 32.237 31.700 0.002 0.000 1.006 201 G N -0.283 108.518 108.800 0.002 0.000 2.741 201 G HA2 -0.192 3.769 3.960 0.002 0.000 0.222 201 G HA3 -0.192 3.770 3.960 0.002 0.000 0.222 201 G C -2.044 172.857 174.900 0.001 0.000 1.364 201 G CA -0.869 44.232 45.100 0.002 0.000 0.866 201 G HN 0.210 8.500 8.290 0.001 0.000 0.555 202 P HA 0.281 4.701 4.420 0.001 0.000 0.272 202 P C -1.844 175.457 177.300 0.001 0.000 1.240 202 P CA -0.921 62.179 63.100 0.001 0.000 0.791 202 P CB -0.425 31.276 31.700 0.001 0.000 0.978 203 P HA 0.058 4.478 4.420 0.001 0.000 0.273 203 P C -1.565 175.735 177.300 0.001 0.000 1.250 203 P CA -0.328 62.773 63.100 0.001 0.000 0.793 203 P CB 0.804 32.504 31.700 0.001 0.000 1.011 204 A N -0.490 122.330 122.820 0.001 0.000 2.568 204 A HA 0.192 4.513 4.320 0.001 0.000 0.287 204 A C 0.121 177.705 177.584 0.000 0.000 0.967 204 A CA -0.295 51.743 52.037 0.001 0.000 1.004 204 A CB -0.340 18.661 19.000 0.001 0.000 1.233 204 A HN 0.540 8.690 8.150 0.001 0.000 0.513 205 S N 0.049 115.749 115.700 0.000 0.000 2.566 205 S HA -0.152 4.318 4.470 -0.001 0.000 0.280 205 S C 1.142 175.741 174.600 -0.001 0.000 1.343 205 S CA -0.011 58.188 58.200 -0.000 0.000 1.036 205 S CB 0.352 63.552 63.200 -0.000 0.000 0.866 205 S HN -0.374 7.936 8.310 0.000 0.000 0.526 206 G N 0.918 109.718 108.800 -0.001 0.000 2.372 206 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.297 206 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.297 206 G C -0.974 173.925 174.900 -0.002 0.000 1.005 206 G CA -0.468 44.631 45.100 -0.002 0.000 1.173 206 G HN 0.416 8.705 8.290 -0.002 0.000 0.511 207 P HA 0.063 4.483 4.420 -0.001 0.000 0.233 207 P C -1.346 175.952 177.300 -0.003 0.000 1.167 207 P CA 0.582 63.681 63.100 -0.002 0.000 0.770 207 P CB 0.244 31.943 31.700 -0.002 0.000 0.837 208 c N -3.693 114.903 118.600 -0.006 0.000 3.785 208 c HA 0.111 4.677 4.570 -0.006 0.000 0.312 208 c C 1.313 175.399 174.090 -0.006 0.000 1.566 208 c CA -0.791 55.533 56.329 -0.008 0.000 1.837 208 c CB -1.092 41.410 42.510 -0.014 0.000 2.826 208 c HN -0.330 7.850 8.230 -0.006 0.046 0.667 209 A N 2.062 124.879 122.820 -0.005 0.000 2.067 209 A HA -0.183 4.134 4.320 -0.005 0.000 0.219 209 A C -0.088 177.495 177.584 -0.002 0.000 1.158 209 A CA 2.319 54.354 52.037 -0.004 0.000 0.661 209 A CB -0.136 18.862 19.000 -0.003 0.000 0.801 209 A HN -0.090 7.937 8.150 -0.004 0.121 0.452 210 D N -4.369 116.031 120.400 -0.001 0.000 2.760 210 D HA 0.171 4.812 4.640 0.001 0.000 0.314 210 D C -0.994 175.307 176.300 0.002 0.000 1.464 210 D CA -0.390 53.610 54.000 0.001 0.000 0.797 210 D CB 0.791 41.592 40.800 0.001 0.000 1.149 210 D HN -0.034 8.288 8.370 -0.001 0.047 0.455 211 L N 1.842 123.066 121.223 0.001 0.000 2.353 211 L HA -0.370 3.972 4.340 0.003 0.000 0.220 211 L C 0.765 177.639 176.870 0.006 0.000 1.133 211 L CA 2.004 56.846 54.840 0.003 0.000 0.798 211 L CB 0.113 42.172 42.059 0.000 0.000 0.922 211 L HN -0.777 7.452 8.230 -0.001 0.000 0.445 212 Q N -1.546 118.258 119.800 0.006 0.000 2.077 212 Q HA -0.469 3.878 4.340 0.012 0.000 0.206 212 Q C 2.487 178.492 176.000 0.008 0.000 0.989 212 Q CA 3.507 59.316 55.803 0.009 0.000 0.853 212 Q CB -1.015 27.728 28.738 0.009 0.000 0.907 212 Q HN 0.148 8.379 8.270 0.004 0.042 0.418 213 S N -0.663 115.040 115.700 0.006 0.000 2.368 213 S HA -0.271 4.202 4.470 0.004 0.000 0.224 213 S C 1.691 176.294 174.600 0.004 0.000 1.029 213 S CA 2.453 60.655 58.200 0.004 0.000 0.988 213 S CB -0.429 62.773 63.200 0.002 0.000 0.838 213 S HN -0.210 8.010 8.310 0.005 0.093 0.462 214 A N 1.928 124.751 122.820 0.005 0.000 1.930 214 A HA -0.223 4.100 4.320 0.005 0.000 0.217 214 A C 2.104 179.693 177.584 0.009 0.000 1.175 214 A CA 2.954 54.995 52.037 0.006 0.000 0.627 214 A CB -0.679 18.325 19.000 0.006 0.000 0.815 214 A HN -0.656 7.496 8.150 0.005 0.000 0.443 215 I N -2.057 118.520 120.570 0.012 0.000 2.353 215 I HA -0.562 3.619 4.170 0.018 0.000 0.248 215 I C 1.549 177.674 176.117 0.013 0.000 1.119 215 I CA 4.021 65.330 61.300 0.016 0.000 1.417 215 I CB -0.233 37.779 38.000 0.021 0.000 1.078 215 I HN 0.423 8.534 8.210 0.011 0.105 0.421 216 N N 0.254 118.959 118.700 0.009 0.000 2.244 216 N HA -0.248 4.495 4.740 0.005 0.000 0.183 216 N C 1.742 177.252 175.510 -0.000 0.000 1.016 216 N CA 2.985 56.037 53.050 0.004 0.000 0.866 216 N CB 0.090 38.578 38.487 0.003 0.000 0.980 216 N HN -0.273 8.112 8.380 0.009 0.000 0.430 217 A N -0.909 121.912 122.820 0.001 0.000 1.968 217 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 217 A C 1.700 179.284 177.584 -0.001 0.000 1.169 217 A CA 2.627 54.663 52.037 -0.001 0.000 0.638 217 A CB -0.494 18.506 19.000 0.001 0.000 0.812 217 A HN -0.236 7.832 8.150 0.003 0.084 0.446 218 V N -2.615 117.301 119.914 0.004 0.000 2.358 218 V HA -0.343 3.780 4.120 0.005 0.000 0.246 218 V C 1.716 177.810 176.094 -0.001 0.000 1.047 218 V CA 3.257 65.561 62.300 0.006 0.000 1.035 218 V CB 0.130 31.962 31.823 0.016 0.000 0.658 218 V HN -0.428 7.766 8.190 0.007 0.000 0.452 219 T N -5.140 109.412 114.554 -0.004 0.000 2.985 219 T HA -0.134 4.204 4.350 -0.020 0.000 0.266 219 T C 1.437 176.122 174.700 -0.026 0.000 1.076 219 T CA 1.159 63.250 62.100 -0.015 0.000 1.135 219 T CB 0.728 69.589 68.868 -0.011 0.000 0.890 219 T HN -0.478 7.763 8.240 0.001 0.000 0.480 220 G N 0.847 109.635 108.800 -0.020 0.000 2.166 220 G HA2 -0.324 3.625 3.960 -0.018 0.000 0.260 220 G HA3 -0.324 3.620 3.960 -0.027 0.000 0.260 220 G C -0.329 174.554 174.900 -0.027 0.000 0.986 220 G CA 0.221 45.307 45.100 -0.023 0.000 0.683 220 G HN -0.238 8.045 8.290 -0.013 0.000 0.527 221 G N -0.361 108.424 108.800 -0.025 0.000 2.373 221 G HA2 -0.186 3.881 3.960 -0.021 0.000 0.634 221 G HA3 -0.186 3.754 3.960 -0.033 0.000 0.634 221 G C -3.106 171.774 174.900 -0.033 0.000 1.267 221 G CA -0.654 44.429 45.100 -0.028 0.000 1.008 221 G HN -0.663 7.558 8.290 -0.020 0.056 0.497 222 P HA 0.162 4.572 4.420 -0.017 0.000 0.276 222 P C -1.092 176.170 177.300 -0.064 0.000 1.261 222 P CA -0.378 62.702 63.100 -0.034 0.000 0.800 222 P CB 1.135 32.814 31.700 -0.035 0.000 1.066 223 I N -3.750 116.775 120.570 -0.075 0.000 2.569 223 I HA 0.388 4.445 4.170 -0.189 0.000 0.296 223 I C -1.624 174.335 176.117 -0.262 0.000 1.028 223 I CA -1.420 59.765 61.300 -0.191 0.000 1.082 223 I CB 2.367 40.216 38.000 -0.251 0.000 1.264 223 I HN -0.090 8.106 8.210 -0.023 0.000 0.429 224 A N 3.431 126.028 122.820 -0.372 0.000 2.288 224 A HA 0.311 4.625 4.320 -0.011 0.000 0.328 224 A C -1.159 176.081 177.584 -0.574 0.000 1.123 224 A CA -1.231 50.645 52.037 -0.269 0.000 0.861 224 A CB 2.755 21.681 19.000 -0.123 0.000 1.272 224 A HN 0.144 8.087 8.150 -0.344 0.000 0.490 225 F N -1.110 118.822 119.950 -0.030 0.000 2.828 225 F HA 0.185 4.690 4.527 -0.035 0.000 0.355 225 F C -0.754 175.036 175.800 -0.017 0.000 1.200 225 F CA -0.356 57.628 58.000 -0.025 0.000 1.062 225 F CB 2.764 41.755 39.000 -0.016 0.000 1.351 225 F HN -0.362 8.051 8.300 0.188 0.000 0.504 226 G N 0.637 109.501 108.800 0.106 0.000 3.016 226 G HA2 -0.031 3.970 3.960 0.069 0.000 0.270 226 G HA3 -0.031 3.946 3.960 0.029 0.000 0.270 226 G C -0.244 174.691 174.900 0.057 0.000 1.352 226 G CA -1.313 43.825 45.100 0.063 0.000 1.060 226 G HN -0.309 8.012 8.290 0.053 0.000 0.538 227 N N -0.428 118.294 118.700 0.037 0.000 3.535 227 N HA -0.468 4.287 4.740 0.024 0.000 0.197 227 N C 0.810 176.343 175.510 0.037 0.000 0.207 227 N CA 2.662 55.730 53.050 0.031 0.000 2.472 227 N CB -0.555 37.947 38.487 0.024 0.000 1.267 227 N HN 0.334 8.731 8.380 0.029 0.000 0.388 228 D N 1.260 121.688 120.400 0.047 0.000 2.234 228 D HA 0.012 4.673 4.640 0.035 0.000 0.205 228 D C 1.131 177.462 176.300 0.052 0.000 0.962 228 D CA 0.695 54.723 54.000 0.047 0.000 0.855 228 D CB 0.723 41.555 40.800 0.054 0.000 0.951 228 D HN -0.161 8.215 8.370 0.054 0.027 0.500 229 G N -2.739 106.109 108.800 0.080 0.000 2.176 229 G HA2 -0.396 3.832 3.960 0.118 0.000 0.253 229 G HA3 -0.396 3.591 3.960 0.045 0.000 0.253 229 G C -1.195 173.742 174.900 0.063 0.000 0.979 229 G CA 0.511 45.661 45.100 0.083 0.000 0.641 229 G HN 0.007 8.233 8.290 0.095 0.121 0.530 230 A N -1.576 121.295 122.820 0.084 0.000 2.536 230 A HA 0.208 4.373 4.320 -0.258 0.000 0.220 230 A C -2.153 175.519 177.584 0.146 0.000 0.949 230 A CA -0.083 51.942 52.037 -0.019 0.000 1.224 230 A CB 1.166 20.108 19.000 -0.097 0.000 1.202 230 A HN 0.031 8.179 8.150 0.114 0.071 0.448 231 S N 0.996 116.853 115.700 0.262 0.000 2.622 231 S HA 0.253 4.825 4.470 0.170 0.000 0.283 231 S C -0.306 174.391 174.600 0.162 0.000 1.197 231 S CA -1.128 57.183 58.200 0.185 0.000 1.146 231 S CB 0.121 63.389 63.200 0.113 0.000 1.007 231 S HN -0.015 8.481 8.310 0.311 0.000 0.478 232 L N 8.023 129.329 121.223 0.139 0.000 2.426 232 L HA 0.120 4.325 4.340 -0.225 0.000 0.271 232 L C -0.350 176.396 176.870 -0.206 0.000 1.169 232 L CA 0.248 55.004 54.840 -0.140 0.000 0.836 232 L CB 1.247 43.135 42.059 -0.286 0.000 1.112 232 L HN 0.140 8.494 8.230 0.206 0.000 0.465 233 I N -0.436 119.952 120.570 -0.304 0.000 2.662 233 I HA 0.358 4.498 4.170 -0.050 0.000 0.291 233 I C -0.776 175.273 176.117 -0.112 0.000 1.046 233 I CA -2.247 58.956 61.300 -0.162 0.000 1.361 233 I CB -0.597 37.305 38.000 -0.164 0.000 1.429 233 I HN 0.159 8.136 8.210 -0.389 0.000 0.558 234 P HA -0.184 4.439 4.420 0.339 0.000 0.218 234 P C 0.841 178.162 177.300 0.034 0.000 1.149 234 P CA 2.608 65.792 63.100 0.140 0.000 0.817 234 P CB -0.431 31.325 31.700 0.093 0.000 0.785 235 A N -2.256 120.546 122.820 -0.030 0.000 1.933 235 A HA -0.240 4.065 4.320 -0.025 0.000 0.218 235 A C 2.234 179.761 177.584 -0.095 0.000 1.175 235 A CA 3.000 55.006 52.037 -0.052 0.000 0.628 235 A CB -0.831 18.133 19.000 -0.060 0.000 0.814 235 A HN 0.071 8.187 8.150 -0.036 0.013 0.444 236 D N -1.430 118.860 120.400 -0.184 0.000 2.144 236 D HA -0.199 4.332 4.640 -0.181 0.000 0.200 236 D C 1.852 178.001 176.300 -0.252 0.000 0.978 236 D CA 2.799 56.648 54.000 -0.252 0.000 0.833 236 D CB -0.001 40.570 40.800 -0.383 0.000 0.961 236 D HN -0.600 7.560 8.370 -0.208 0.084 0.470 237 Y N -1.741 118.388 120.300 -0.284 0.000 2.333 237 Y HA -0.368 3.732 4.550 -0.749 0.000 0.290 237 Y C 2.411 178.150 175.900 -0.269 0.000 1.144 237 Y CA 2.966 60.741 58.100 -0.542 0.000 1.228 237 Y CB -0.401 37.644 38.460 -0.693 0.000 0.985 237 Y HN -0.259 7.793 8.280 -0.263 0.070 0.542 238 E N -0.060 120.160 120.200 0.034 0.000 2.072 238 E HA -0.274 4.148 4.350 0.120 0.000 0.190 238 E C 1.981 178.615 176.600 0.056 0.000 0.982 238 E CA 1.940 58.381 56.400 0.067 0.000 0.803 238 E CB -0.973 28.753 29.700 0.045 0.000 0.755 238 E HN -0.600 7.747 8.360 0.013 0.020 0.453 239 I N 0.190 120.766 120.570 0.010 0.000 2.208 239 I HA -0.547 3.634 4.170 0.018 0.000 0.245 239 I C 1.981 178.126 176.117 0.046 0.000 1.097 239 I CA 4.231 65.536 61.300 0.009 0.000 1.363 239 I CB -0.059 37.921 38.000 -0.033 0.000 1.051 239 I HN -0.889 7.233 8.210 -0.024 0.074 0.413 240 L N -2.258 119.000 121.223 0.058 0.000 2.131 240 L HA -0.473 3.946 4.340 0.131 0.000 0.210 240 L C 2.034 179.072 176.870 0.280 0.000 1.092 240 L CA 3.225 58.164 54.840 0.165 0.000 0.759 240 L CB -1.135 41.034 42.059 0.184 0.000 0.903 240 L HN 0.489 8.713 8.230 -0.009 0.000 0.435 241 N N -0.497 118.387 118.700 0.307 0.000 2.104 241 N HA -0.296 4.606 4.740 0.270 0.000 0.190 241 N C 2.415 178.006 175.510 0.135 0.000 1.024 241 N CA 3.387 56.586 53.050 0.248 0.000 0.853 241 N CB -0.514 38.101 38.487 0.212 0.000 1.008 241 N HN -0.165 8.282 8.380 0.265 0.091 0.424 242 R N -0.457 120.104 120.500 0.103 0.000 2.115 242 R HA -0.216 4.161 4.340 0.061 0.000 0.226 242 R C 2.455 178.792 176.300 0.063 0.000 1.100 242 R CA 3.174 59.314 56.100 0.067 0.000 0.980 242 R CB -0.048 30.281 30.300 0.048 0.000 0.875 242 R HN -0.501 7.832 8.270 0.105 0.000 0.445 243 V N 0.730 120.689 119.914 0.075 0.000 2.358 243 V HA -0.461 3.691 4.120 0.053 0.000 0.246 243 V C 1.332 177.471 176.094 0.076 0.000 1.047 243 V CA 4.068 66.410 62.300 0.070 0.000 1.035 243 V CB -0.494 31.374 31.823 0.075 0.000 0.658 243 V HN -0.067 8.100 8.190 0.088 0.076 0.452 244 A N -0.768 122.110 122.820 0.097 0.000 1.902 244 A HA -0.402 3.966 4.320 0.080 0.000 0.217 244 A C 1.851 179.470 177.584 0.058 0.000 1.181 244 A CA 3.512 55.597 52.037 0.081 0.000 0.623 244 A CB -0.992 18.057 19.000 0.082 0.000 0.818 244 A HN 0.340 8.460 8.150 0.126 0.106 0.443 245 D N -2.360 118.072 120.400 0.054 0.000 2.144 245 D HA -0.279 4.382 4.640 0.035 0.000 0.200 245 D C 2.066 178.387 176.300 0.035 0.000 0.978 245 D CA 3.315 57.339 54.000 0.040 0.000 0.833 245 D CB 0.195 41.017 40.800 0.038 0.000 0.961 245 D HN -0.414 7.995 8.370 0.065 0.000 0.470 246 K N -0.511 119.911 120.400 0.036 0.000 2.148 246 K HA -0.193 4.140 4.320 0.022 0.000 0.204 246 K C 1.457 178.072 176.600 0.025 0.000 1.050 246 K CA 2.526 58.830 56.287 0.028 0.000 0.942 246 K CB 0.010 32.527 32.500 0.027 0.000 0.724 246 K HN -0.570 7.626 8.250 0.043 0.080 0.446 247 L N -1.720 119.524 121.223 0.035 0.000 2.027 247 L HA -0.151 4.201 4.340 0.019 0.000 0.206 247 L C 1.801 178.690 176.870 0.031 0.000 1.074 247 L CA 2.386 57.247 54.840 0.034 0.000 0.745 247 L CB -0.170 41.924 42.059 0.057 0.000 0.898 247 L HN -0.146 8.111 8.230 0.045 0.000 0.433 248 K N -0.543 119.884 120.400 0.044 0.000 2.280 248 K HA -0.277 4.084 4.320 0.069 0.000 0.202 248 K C 1.654 178.270 176.600 0.026 0.000 1.047 248 K CA 2.474 58.789 56.287 0.046 0.000 0.942 248 K CB -0.166 32.361 32.500 0.044 0.000 0.739 248 K HN -0.010 8.268 8.250 0.047 0.000 0.457 249 A N -3.754 119.076 122.820 0.016 0.000 2.206 249 A HA -0.118 4.208 4.320 0.009 0.000 0.211 249 A C -1.089 176.493 177.584 -0.005 0.000 1.158 249 A CA 0.882 52.923 52.037 0.007 0.000 0.761 249 A CB 0.565 19.571 19.000 0.009 0.000 0.801 249 A HN -0.175 7.965 8.150 0.020 0.022 0.473 250 c N -1.843 116.747 118.600 -0.017 0.000 3.392 250 c HA 0.582 5.129 4.570 -0.039 0.000 0.217 250 c C -1.769 172.266 174.090 -0.093 0.000 1.222 250 c CA -2.189 54.115 56.329 -0.042 0.000 1.200 250 c CB -0.152 42.338 42.510 -0.033 0.000 1.818 250 c HN -0.194 7.848 8.230 -0.012 0.181 0.586 251 P HA -0.031 4.166 4.420 -0.372 0.000 0.231 251 P C -1.060 175.970 177.300 -0.449 0.000 1.158 251 P CA 1.045 63.966 63.100 -0.300 0.000 0.763 251 P CB -0.093 31.561 31.700 -0.078 0.000 0.805 252 D N -2.218 118.052 120.400 -0.216 0.000 2.312 252 D HA -0.144 4.406 4.640 -0.150 0.000 0.211 252 D C -0.616 175.596 176.300 -0.146 0.000 0.964 252 D CA 1.811 55.718 54.000 -0.154 0.000 0.877 252 D CB 0.065 40.817 40.800 -0.079 0.000 0.924 252 D HN 0.178 8.356 8.370 -0.144 0.106 0.515 253 A N -0.531 122.196 122.820 -0.154 0.000 2.664 253 A HA 0.253 4.531 4.320 -0.070 0.000 0.338 253 A C -0.976 176.553 177.584 -0.091 0.000 1.280 253 A CA -1.320 50.661 52.037 -0.092 0.000 0.809 253 A CB 0.385 19.352 19.000 -0.054 0.000 1.114 253 A HN -0.463 7.422 8.150 -0.175 0.160 0.479 254 R N 3.241 123.695 120.500 -0.078 0.000 2.817 254 R HA -0.127 4.336 4.340 0.019 -0.112 0.264 254 R C -0.130 176.182 176.300 0.020 0.000 1.009 254 R CA 1.114 57.212 56.100 -0.003 0.000 1.133 254 R CB 0.632 30.955 30.300 0.038 0.000 1.013 254 R HN 0.172 8.394 8.270 -0.079 0.000 0.453 255 V N -4.575 115.369 119.914 0.049 0.000 3.001 255 V HA 0.883 5.147 4.120 0.035 -0.122 0.314 255 V C -1.106 175.018 176.094 0.050 0.000 1.099 255 V CA -2.563 59.765 62.300 0.046 0.000 0.989 255 V CB 3.184 35.038 31.823 0.052 0.000 1.040 255 V HN 0.739 8.975 8.190 0.076 0.000 0.434 256 T N 3.388 117.969 114.554 0.045 0.000 2.861 256 T HA 0.507 5.063 4.350 0.043 -0.181 0.287 256 T C -1.280 173.450 174.700 0.050 0.000 1.003 256 T CA -0.311 61.815 62.100 0.043 0.000 0.977 256 T CB 2.459 71.347 68.868 0.034 0.000 0.996 256 T HN 0.832 9.097 8.240 0.043 0.000 0.448 257 I N 6.006 126.607 120.570 0.051 0.000 2.389 257 I HA 0.517 4.898 4.170 0.075 -0.166 0.288 257 I C -1.969 174.180 176.117 0.054 0.000 0.999 257 I CA -1.268 60.071 61.300 0.064 0.000 1.129 257 I CB 2.201 40.244 38.000 0.072 0.000 1.288 257 I HN 0.744 8.874 8.210 0.044 0.107 0.444 258 N N 6.194 124.940 118.700 0.077 0.000 2.430 258 N HA 0.819 5.743 4.740 -0.015 -0.193 0.298 258 N C -0.728 174.847 175.510 0.108 0.000 1.130 258 N CA -2.008 51.072 53.050 0.050 0.000 0.894 258 N CB 3.023 41.552 38.487 0.070 0.000 1.209 258 N HN 0.476 8.920 8.380 0.108 0.000 0.503 259 G N -1.600 107.205 108.800 0.009 0.000 2.619 259 G HA2 0.802 5.116 3.960 0.350 0.000 0.296 259 G HA3 0.802 4.794 3.960 0.054 0.000 0.296 259 G C -3.155 171.715 174.900 -0.049 0.000 1.334 259 G CA -0.412 44.754 45.100 0.109 0.000 0.934 259 G HN -0.176 8.046 8.290 -0.113 0.000 0.476 260 Y N -2.058 118.231 120.300 -0.018 0.000 2.633 260 Y HA 0.572 5.285 4.550 -0.018 -0.173 0.339 260 Y C -0.041 175.836 175.900 -0.039 0.000 1.045 260 Y CA -2.009 56.081 58.100 -0.016 0.000 1.098 260 Y CB 4.900 43.367 38.460 0.011 0.000 1.296 260 Y HN 0.602 9.121 8.280 0.398 0.000 0.494 261 T N -0.225 114.410 114.554 0.135 0.000 2.894 261 T HA 0.262 4.642 4.350 0.049 0.000 0.309 261 T C -1.821 172.921 174.700 0.069 0.000 1.208 261 T CA -1.269 60.866 62.100 0.058 0.000 1.016 261 T CB 2.932 71.800 68.868 -0.000 0.000 1.192 261 T HN 0.250 8.588 8.240 0.162 0.000 0.491 262 D N 1.814 122.243 120.400 0.049 0.000 2.354 262 D HA -0.143 4.525 4.640 0.047 0.000 0.238 262 D C 0.322 176.639 176.300 0.029 0.000 1.250 262 D CA 0.579 54.602 54.000 0.039 0.000 0.911 262 D CB 0.910 41.728 40.800 0.030 0.000 1.163 262 D HN 0.323 8.717 8.370 0.039 0.000 0.456 263 N N -3.776 114.939 118.700 0.025 0.000 2.279 263 N HA 0.119 4.868 4.740 0.016 0.000 0.226 263 N C 0.538 176.055 175.510 0.012 0.000 1.126 263 N CA -0.228 52.833 53.050 0.018 0.000 0.846 263 N CB -0.826 37.673 38.487 0.020 0.000 1.050 263 N HN 0.329 8.725 8.380 0.026 0.000 0.502 264 T N 1.451 116.012 114.554 0.011 0.000 2.995 264 T HA -0.106 4.249 4.350 0.007 0.000 0.269 264 T C 0.685 175.388 174.700 0.004 0.000 1.091 264 T CA 2.432 64.537 62.100 0.008 0.000 1.128 264 T CB 0.043 68.916 68.868 0.008 0.000 0.891 264 T HN -0.206 8.257 8.240 0.013 -0.214 0.492 265 G N 0.919 109.721 108.800 0.003 0.000 2.582 265 G HA2 0.181 4.140 3.960 -0.001 0.000 0.232 265 G HA3 0.181 4.291 3.960 -0.004 -0.152 0.232 265 G C -2.132 172.767 174.900 -0.002 0.000 1.458 265 G CA -1.108 43.991 45.100 -0.001 0.000 1.062 265 G HN -0.514 7.736 8.290 0.005 0.043 0.566 266 S N -2.511 113.186 115.700 -0.005 0.000 2.627 266 S HA 0.281 4.748 4.470 -0.004 0.000 0.283 266 S C 0.076 174.670 174.600 -0.010 0.000 1.127 266 S CA -2.036 56.161 58.200 -0.006 0.000 0.863 266 S CB 1.198 64.394 63.200 -0.006 0.000 1.121 266 S HN -0.195 8.111 8.310 -0.008 0.000 0.479 267 E N 3.861 124.055 120.200 -0.011 0.000 2.097 267 E HA -0.311 4.028 4.350 -0.019 0.000 0.196 267 E C 1.119 177.708 176.600 -0.018 0.000 1.000 267 E CA 3.660 60.051 56.400 -0.016 0.000 0.804 267 E CB -0.184 29.507 29.700 -0.014 0.000 0.740 267 E HN 0.649 9.004 8.360 -0.009 0.000 0.454 268 G N -3.385 105.406 108.800 -0.015 0.000 2.625 268 G HA2 -0.175 3.776 3.960 -0.016 0.000 0.214 268 G HA3 -0.175 3.778 3.960 -0.012 0.000 0.214 268 G C 0.328 175.219 174.900 -0.016 0.000 1.132 268 G CA 1.334 46.425 45.100 -0.015 0.000 0.782 268 G HN 0.252 8.534 8.290 -0.012 0.000 0.538 269 I N -1.676 118.884 120.570 -0.018 0.000 4.124 269 I HA 0.074 4.232 4.170 -0.020 0.000 0.311 269 I C 0.962 177.062 176.117 -0.027 0.000 1.259 269 I CA 1.114 62.402 61.300 -0.020 0.000 1.315 269 I CB 1.190 39.181 38.000 -0.015 0.000 1.223 269 I HN -0.347 7.652 8.210 -0.017 0.202 0.441 270 N N 0.657 119.341 118.700 -0.027 0.000 2.395 270 N HA -0.041 4.676 4.740 -0.037 0.000 0.175 270 N C 1.993 177.475 175.510 -0.046 0.000 1.029 270 N CA 2.137 55.166 53.050 -0.034 0.000 0.897 270 N CB -0.025 38.448 38.487 -0.024 0.000 0.991 270 N HN 0.255 8.622 8.380 -0.022 0.000 0.441 271 I N 2.073 122.617 120.570 -0.042 0.000 2.127 271 I HA -0.006 4.130 4.170 -0.057 0.000 0.241 271 I C -0.772 175.316 176.117 -0.048 0.000 1.075 271 I CA 4.558 65.831 61.300 -0.047 0.000 1.334 271 I CB -3.010 34.968 38.000 -0.037 0.000 1.040 271 I HN 0.221 8.411 8.210 -0.034 0.000 0.405 272 P HA -0.104 4.293 4.420 -0.039 0.000 0.219 272 P C 1.868 179.135 177.300 -0.055 0.000 1.150 272 P CA 2.743 65.819 63.100 -0.041 0.000 0.814 272 P CB -0.433 31.249 31.700 -0.030 0.000 0.787 273 L N -2.263 118.922 121.223 -0.063 0.000 2.056 273 L HA -0.238 4.044 4.340 -0.097 0.000 0.207 273 L C 2.981 179.781 176.870 -0.118 0.000 1.078 273 L CA 2.604 57.389 54.840 -0.091 0.000 0.749 273 L CB -0.155 41.855 42.059 -0.082 0.000 0.901 273 L HN -0.457 7.740 8.230 -0.054 0.000 0.433 274 S N -0.750 114.891 115.700 -0.099 0.000 2.383 274 S HA -0.280 4.119 4.470 -0.119 0.000 0.227 274 S C 1.829 176.370 174.600 -0.098 0.000 1.026 274 S CA 3.403 61.536 58.200 -0.110 0.000 0.981 274 S CB -0.511 62.614 63.200 -0.125 0.000 0.818 274 S HN 0.155 8.308 8.310 -0.082 0.108 0.472 275 A N 2.617 125.390 122.820 -0.078 0.000 1.930 275 A HA -0.317 3.972 4.320 -0.052 0.000 0.217 275 A C 1.848 179.405 177.584 -0.046 0.000 1.175 275 A CA 2.638 54.642 52.037 -0.055 0.000 0.627 275 A CB -0.553 18.421 19.000 -0.044 0.000 0.815 275 A HN -0.415 7.690 8.150 -0.075 0.000 0.443 276 Q N -1.306 118.459 119.800 -0.060 0.000 2.084 276 Q HA -0.438 3.889 4.340 -0.023 0.000 0.202 276 Q C 2.747 178.706 176.000 -0.068 0.000 0.978 276 Q CA 3.591 59.362 55.803 -0.052 0.000 0.844 276 Q CB -0.035 28.666 28.738 -0.063 0.000 0.898 276 Q HN 0.201 8.429 8.270 -0.070 0.000 0.426 277 R N -1.353 119.060 120.500 -0.146 0.000 2.096 277 R HA -0.307 3.918 4.340 -0.193 0.000 0.235 277 R C 2.195 178.491 176.300 -0.007 0.000 1.127 277 R CA 2.860 58.846 56.100 -0.189 0.000 0.968 277 R CB -0.660 29.381 30.300 -0.431 0.000 0.861 277 R HN -0.237 7.935 8.270 -0.164 0.000 0.440 278 A N -1.213 121.608 122.820 0.001 0.000 1.929 278 A HA -0.213 4.153 4.320 0.076 0.000 0.216 278 A C 1.670 179.288 177.584 0.057 0.000 1.176 278 A CA 3.052 55.115 52.037 0.043 0.000 0.628 278 A CB -0.688 18.323 19.000 0.019 0.000 0.816 278 A HN -0.537 7.591 8.150 -0.036 0.000 0.444 279 K N -0.661 119.763 120.400 0.039 0.000 2.097 279 K HA -0.296 4.055 4.320 0.052 0.000 0.205 279 K C 2.359 179.013 176.600 0.090 0.000 1.050 279 K CA 3.180 59.498 56.287 0.051 0.000 0.938 279 K CB -0.070 32.447 32.500 0.029 0.000 0.718 279 K HN -0.116 8.143 8.250 0.014 0.000 0.442 280 I N -0.345 120.288 120.570 0.105 0.000 2.226 280 I HA -0.417 3.862 4.170 0.182 0.000 0.245 280 I C 1.788 178.047 176.117 0.236 0.000 1.100 280 I CA 4.139 65.544 61.300 0.175 0.000 1.374 280 I CB -0.068 38.037 38.000 0.174 0.000 1.057 280 I HN 0.218 8.471 8.210 0.071 0.000 0.413 281 V N -0.001 120.027 119.914 0.190 0.000 2.358 281 V HA -0.517 3.752 4.120 0.248 0.000 0.246 281 V C 1.522 177.738 176.094 0.203 0.000 1.047 281 V CA 4.572 66.993 62.300 0.201 0.000 1.035 281 V CB -0.712 31.200 31.823 0.148 0.000 0.658 281 V HN -0.741 7.540 8.190 0.152 0.000 0.452 282 A N -0.396 122.511 122.820 0.144 0.000 1.902 282 A HA -0.348 4.036 4.320 0.108 0.000 0.217 282 A C 2.035 179.682 177.584 0.105 0.000 1.181 282 A CA 3.495 55.598 52.037 0.110 0.000 0.623 282 A CB -0.932 18.113 19.000 0.075 0.000 0.818 282 A HN 0.171 8.396 8.150 0.125 0.000 0.443 283 D N -1.062 119.410 120.400 0.120 0.000 2.144 283 D HA -0.198 4.470 4.640 0.046 0.000 0.200 283 D C 2.034 178.387 176.300 0.089 0.000 0.978 283 D CA 3.330 57.384 54.000 0.090 0.000 0.833 283 D CB -0.123 40.736 40.800 0.098 0.000 0.961 283 D HN 0.076 8.425 8.370 0.136 0.103 0.470 284 Y N 1.590 121.954 120.300 0.106 0.000 2.200 284 Y HA -0.370 4.217 4.550 0.060 0.000 0.290 284 Y C 1.762 177.714 175.900 0.086 0.000 1.137 284 Y CA 3.911 62.081 58.100 0.116 0.000 1.163 284 Y CB 0.195 38.815 38.460 0.267 0.000 0.988 284 Y HN -0.534 7.955 8.280 0.349 0.000 0.518 285 L N -1.448 119.855 121.223 0.134 0.000 2.046 285 L HA -0.320 4.066 4.340 0.078 0.000 0.208 285 L C 2.419 179.274 176.870 -0.024 0.000 1.077 285 L CA 3.438 58.321 54.840 0.071 0.000 0.747 285 L CB -0.631 41.501 42.059 0.121 0.000 0.896 285 L HN -0.071 8.295 8.230 0.227 0.000 0.432 286 V N -0.719 119.181 119.914 -0.024 0.000 2.427 286 V HA -0.368 3.942 4.120 -0.032 -0.209 0.248 286 V C 1.314 177.352 176.094 -0.093 0.000 1.051 286 V CA 3.507 65.780 62.300 -0.044 0.000 1.048 286 V CB -0.217 31.591 31.823 -0.026 0.000 0.666 286 V HN -0.146 8.051 8.190 0.011 0.000 0.456 287 A N -2.123 120.602 122.820 -0.158 0.000 1.930 287 A HA -0.171 4.065 4.320 -0.140 0.000 0.217 287 A C 1.761 179.200 177.584 -0.241 0.000 1.175 287 A CA 2.380 54.291 52.037 -0.209 0.000 0.627 287 A CB -0.281 18.554 19.000 -0.275 0.000 0.815 287 A HN -0.384 7.670 8.150 -0.160 0.000 0.443 288 R N -1.608 118.709 120.500 -0.306 0.000 2.092 288 R HA -0.192 4.027 4.340 -0.202 0.000 0.231 288 R C 0.999 177.243 176.300 -0.094 0.000 1.119 288 R CA 1.189 57.165 56.100 -0.207 0.000 0.970 288 R CB 0.685 30.870 30.300 -0.191 0.000 0.864 288 R HN -0.290 7.754 8.270 -0.378 0.000 0.440 289 G N -5.323 103.436 108.800 -0.068 0.000 4.362 289 G HA2 -0.132 3.805 3.960 -0.037 0.000 0.220 289 G HA3 -0.132 3.818 3.960 -0.016 0.000 0.220 289 G C -1.764 173.133 174.900 -0.005 0.000 0.795 289 G CA -0.071 45.011 45.100 -0.030 0.000 0.920 289 G HN -0.267 7.976 8.290 -0.079 0.000 0.715 290 V N 3.029 122.944 119.914 0.002 0.000 2.686 290 V HA -0.043 4.121 4.120 0.074 0.000 0.295 290 V C -0.582 175.499 176.094 -0.021 0.000 1.055 290 V CA 0.332 62.653 62.300 0.034 0.000 1.050 290 V CB 0.310 32.169 31.823 0.060 0.000 0.984 290 V HN -0.154 7.927 8.190 -0.014 0.101 0.482 291 A N 6.113 128.887 122.820 -0.077 0.000 2.440 291 A HA 0.071 4.298 4.320 -0.155 0.000 0.251 291 A C 0.976 178.431 177.584 -0.216 0.000 1.089 291 A CA 0.141 52.036 52.037 -0.236 0.000 0.779 291 A CB 0.548 19.230 19.000 -0.529 0.000 1.022 291 A HN 0.708 8.863 8.150 0.008 0.000 0.492 292 G N 2.113 110.826 108.800 -0.145 0.000 2.462 292 G HA2 -0.404 3.528 3.960 -0.046 0.000 0.220 292 G HA3 -0.404 3.515 3.960 -0.067 0.000 0.220 292 G C 1.311 176.159 174.900 -0.087 0.000 1.121 292 G CA 2.083 47.132 45.100 -0.084 0.000 0.758 292 G HN 0.775 8.987 8.290 -0.130 0.000 0.559 293 D N 0.420 120.719 120.400 -0.167 0.000 2.178 293 D HA -0.250 4.365 4.640 -0.041 0.000 0.201 293 D C 1.384 177.699 176.300 0.024 0.000 0.980 293 D CA 2.069 56.004 54.000 -0.108 0.000 0.842 293 D CB 0.063 40.765 40.800 -0.164 0.000 0.948 293 D HN 0.457 8.652 8.370 -0.244 0.028 0.472 294 H N -2.741 116.334 119.070 0.009 0.000 2.539 294 H HA 0.017 4.580 4.556 0.011 0.000 0.267 294 H C -0.991 174.347 175.328 0.017 0.000 0.982 294 H CA -0.162 55.894 56.048 0.012 0.000 1.146 294 H CB 0.871 30.640 29.762 0.012 0.000 1.382 294 H HN -0.389 7.592 8.280 -0.262 0.142 0.577 295 I N -1.807 118.826 120.570 0.106 0.000 2.447 295 I HA 0.438 4.847 4.170 0.081 -0.191 0.287 295 I C -1.302 174.846 176.117 0.051 0.000 1.023 295 I CA -1.453 59.892 61.300 0.075 0.000 1.083 295 I CB 1.983 40.023 38.000 0.067 0.000 1.245 295 I HN -0.928 7.264 8.210 0.064 0.057 0.434 296 A N 7.585 130.433 122.820 0.047 0.000 2.311 296 A HA 0.446 4.782 4.320 0.026 0.000 0.334 296 A C -1.830 175.772 177.584 0.030 0.000 1.139 296 A CA -1.195 50.862 52.037 0.032 0.000 0.830 296 A CB 2.286 21.303 19.000 0.029 0.000 1.234 296 A HN 0.816 8.998 8.150 0.053 0.000 0.483 297 T N -2.196 112.369 114.554 0.019 0.000 2.900 297 T HA 0.921 5.496 4.350 0.021 -0.213 0.295 297 T C -0.731 173.965 174.700 -0.006 0.000 1.044 297 T CA -1.587 60.521 62.100 0.013 0.000 0.995 297 T CB 2.880 71.757 68.868 0.014 0.000 1.072 297 T HN -0.184 8.064 8.240 0.013 0.000 0.473 298 V N 3.276 123.177 119.914 -0.021 0.000 2.686 298 V HA 0.174 4.268 4.120 -0.045 0.000 0.306 298 V C -1.150 174.890 176.094 -0.089 0.000 1.065 298 V CA -0.547 61.723 62.300 -0.050 0.000 0.894 298 V CB 3.731 35.523 31.823 -0.053 0.000 1.004 298 V HN 0.776 8.959 8.190 -0.012 0.000 0.424 299 G N 4.890 113.632 108.800 -0.098 0.000 2.448 299 G HA2 0.229 4.108 3.960 -0.135 0.000 0.309 299 G HA3 0.229 4.130 3.960 -0.099 0.000 0.309 299 G C -0.061 174.726 174.900 -0.189 0.000 1.027 299 G CA -0.214 44.810 45.100 -0.128 0.000 1.104 299 G HN 0.195 8.439 8.290 -0.076 0.000 0.428 300 L N 6.253 127.279 121.223 -0.329 0.000 2.851 300 L HA 0.195 4.333 4.340 -0.337 0.000 0.237 300 L C 1.312 177.960 176.870 -0.370 0.000 1.257 300 L CA -1.188 53.352 54.840 -0.501 0.000 1.061 300 L CB -1.252 40.150 42.059 -1.095 0.000 1.372 300 L HN 0.156 8.179 8.230 -0.345 0.000 0.493 301 G N 1.242 109.928 108.800 -0.190 0.000 3.135 301 G HA2 -0.510 3.606 3.960 -0.077 0.000 0.315 301 G HA3 -0.510 3.405 3.960 -0.074 0.000 0.315 301 G C -0.356 174.527 174.900 -0.028 0.000 1.187 301 G CA 2.910 47.955 45.100 -0.091 0.000 1.089 301 G HN -0.344 7.746 8.290 -0.171 0.097 0.972 302 S N -1.898 113.801 115.700 -0.003 0.000 3.053 302 S HA 0.126 4.827 4.470 0.113 -0.163 0.255 302 S C 0.144 174.799 174.600 0.090 0.000 0.976 302 S CA -1.297 56.940 58.200 0.063 0.000 1.159 302 S CB 1.139 64.363 63.200 0.039 0.000 1.110 302 S HN -0.144 8.149 8.310 -0.029 0.000 0.633 303 V N -1.063 118.895 119.914 0.073 0.000 3.185 303 V HA -0.019 4.140 4.120 0.066 0.000 0.305 303 V C 0.071 176.290 176.094 0.207 0.000 1.090 303 V CA -0.071 62.283 62.300 0.091 0.000 1.107 303 V CB 0.296 32.136 31.823 0.027 0.000 1.061 303 V HN -0.687 7.505 8.190 0.005 0.000 0.480 304 N N -2.333 116.455 118.700 0.145 0.000 2.698 304 N HA -0.226 4.562 4.740 0.080 0.000 0.258 304 N C -1.703 173.866 175.510 0.098 0.000 0.978 304 N CA 0.369 53.497 53.050 0.130 0.000 0.777 304 N CB -1.788 36.799 38.487 0.165 0.000 0.907 304 N HN 0.225 8.662 8.380 0.095 0.000 0.543 305 P HA 0.074 4.654 4.420 0.048 -0.131 0.269 305 P C -0.506 176.788 177.300 -0.010 0.000 1.215 305 P CA 0.083 63.206 63.100 0.038 0.000 0.780 305 P CB 0.798 32.524 31.700 0.044 0.000 0.898 306 I N -6.053 114.493 120.570 -0.040 0.000 4.338 306 I HA 0.382 4.527 4.170 -0.041 0.000 0.329 306 I C -1.159 174.937 176.117 -0.035 0.000 1.378 306 I CA -0.899 60.369 61.300 -0.054 0.000 1.170 306 I CB 0.877 38.814 38.000 -0.104 0.000 1.206 306 I HN 0.279 8.840 8.210 -0.042 -0.376 0.432 307 A N -0.235 122.574 122.820 -0.019 0.000 2.574 307 A HA 0.238 4.552 4.320 -0.011 0.000 0.297 307 A C -1.406 176.179 177.584 0.001 0.000 1.062 307 A CA -0.669 51.362 52.037 -0.009 0.000 0.686 307 A CB 1.756 20.750 19.000 -0.009 0.000 1.285 307 A HN -0.811 7.461 8.150 -0.013 -0.129 0.403 308 S N 0.486 116.187 115.700 0.002 0.000 2.576 308 S HA -0.005 4.470 4.470 0.008 0.000 0.276 308 S C 0.737 175.342 174.600 0.009 0.000 1.339 308 S CA -0.709 57.494 58.200 0.006 0.000 1.039 308 S CB 0.858 64.060 63.200 0.003 0.000 0.902 308 S HN 0.142 8.452 8.310 -0.001 0.000 0.516 309 N N 3.302 122.008 118.700 0.011 0.000 2.449 309 N HA -0.134 4.615 4.740 0.014 0.000 0.191 309 N C 0.738 176.254 175.510 0.009 0.000 1.161 309 N CA 1.216 54.274 53.050 0.012 0.000 0.863 309 N CB -0.381 38.114 38.487 0.014 0.000 0.980 309 N HN 0.481 8.868 8.380 0.011 0.000 0.458 310 A N -0.435 122.389 122.820 0.007 0.000 2.172 310 A HA -0.041 4.283 4.320 0.006 0.000 0.216 310 A C -0.301 177.286 177.584 0.005 0.000 1.154 310 A CA 1.729 53.769 52.037 0.005 0.000 0.701 310 A CB -0.254 18.748 19.000 0.004 0.000 0.789 310 A HN 0.304 8.373 8.150 0.007 0.084 0.465 311 T N -6.491 108.066 114.554 0.006 0.000 2.909 311 T HA 0.430 4.783 4.350 0.005 0.000 0.299 311 T C -2.341 172.365 174.700 0.009 0.000 1.073 311 T CA -3.306 58.798 62.100 0.006 0.000 0.999 311 T CB 1.060 69.930 68.868 0.003 0.000 1.098 311 T HN -0.759 7.435 8.240 0.007 0.050 0.477 312 P HA -0.186 4.244 4.420 0.016 0.000 0.218 312 P C 1.156 178.465 177.300 0.014 0.000 1.149 312 P CA 2.148 65.256 63.100 0.013 0.000 0.817 312 P CB 0.324 32.031 31.700 0.012 0.000 0.785 313 E N -1.759 118.446 120.200 0.008 0.000 2.110 313 E HA -0.216 4.137 4.350 0.006 0.000 0.193 313 E C 2.091 178.694 176.600 0.006 0.000 0.988 313 E CA 2.675 59.078 56.400 0.005 0.000 0.804 313 E CB -1.314 28.386 29.700 -0.002 0.000 0.745 313 E HN 0.491 8.843 8.360 0.006 0.012 0.458 314 G N -0.334 108.470 108.800 0.006 0.000 2.408 314 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 314 G HA3 -0.259 3.836 3.960 0.005 -0.132 0.217 314 G C 1.248 176.156 174.900 0.015 0.000 1.150 314 G CA 1.368 46.471 45.100 0.006 0.000 0.776 314 G HN -0.449 7.754 8.290 0.006 0.090 0.542 315 R N 1.536 122.049 120.500 0.021 0.000 2.083 315 R HA -0.452 3.906 4.340 0.031 0.000 0.237 315 R C 2.203 178.533 176.300 0.050 0.000 1.137 315 R CA 3.412 59.531 56.100 0.032 0.000 0.951 315 R CB -0.191 30.127 30.300 0.030 0.000 0.851 315 R HN -0.208 8.072 8.270 0.018 0.000 0.434 316 A N -1.586 121.266 122.820 0.052 0.000 1.933 316 A HA -0.135 4.394 4.320 0.125 -0.133 0.218 316 A C 2.476 180.097 177.584 0.062 0.000 1.175 316 A CA 2.720 54.803 52.037 0.076 0.000 0.628 316 A CB -0.585 18.444 19.000 0.048 0.000 0.814 316 A HN -0.378 7.794 8.150 0.037 0.000 0.444 317 K N -2.898 117.517 120.400 0.025 0.000 2.362 317 K HA -0.292 4.023 4.320 -0.008 0.000 0.200 317 K C 1.784 178.383 176.600 -0.003 0.000 1.046 317 K CA 2.840 59.127 56.287 0.001 0.000 0.952 317 K CB -0.079 32.414 32.500 -0.012 0.000 0.753 317 K HN -0.038 8.151 8.250 0.019 0.072 0.466 318 N N -2.500 116.212 118.700 0.019 0.000 2.197 318 N HA 0.034 4.751 4.740 -0.038 0.000 0.201 318 N C 0.802 176.357 175.510 0.075 0.000 1.148 318 N CA 0.303 53.361 53.050 0.014 0.000 0.883 318 N CB 0.496 38.991 38.487 0.014 0.000 1.012 318 N HN -0.319 7.945 8.380 0.031 0.134 0.507 319 R N -0.856 119.712 120.500 0.113 0.000 2.346 319 R HA -0.105 4.363 4.340 0.115 -0.059 0.199 319 R C 0.019 176.480 176.300 0.268 0.000 1.015 319 R CA 0.690 56.883 56.100 0.154 0.000 1.058 319 R CB -0.411 29.981 30.300 0.154 0.000 0.921 319 R HN -0.407 7.825 8.270 0.102 0.099 0.475 320 R N -0.867 119.769 120.500 0.227 0.000 2.758 320 R HA -0.004 4.720 4.340 0.302 -0.203 0.263 320 R C -0.959 175.546 176.300 0.342 0.000 1.010 320 R CA 1.351 57.589 56.100 0.231 0.000 1.114 320 R CB 0.647 30.945 30.300 -0.004 0.000 0.985 320 R HN -0.565 7.631 8.270 0.121 0.146 0.439 321 V N 0.534 120.664 119.914 0.361 0.000 2.769 321 V HA 0.734 5.191 4.120 0.322 -0.144 0.312 321 V C -2.345 173.856 176.094 0.178 0.000 1.061 321 V CA -2.421 60.064 62.300 0.308 0.000 0.931 321 V CB 4.419 36.471 31.823 0.381 0.000 1.010 321 V HN 0.248 8.612 8.190 0.291 0.000 0.433 322 E N 5.297 125.601 120.200 0.172 0.000 2.408 322 E HA 0.460 4.857 4.350 0.077 0.000 0.275 322 E C -2.557 174.105 176.600 0.104 0.000 0.935 322 E CA -2.185 54.285 56.400 0.116 0.000 0.775 322 E CB 4.006 33.776 29.700 0.116 0.000 1.277 322 E HN 0.886 9.372 8.360 0.210 0.000 0.455 323 I N 1.339 121.954 120.570 0.075 0.000 2.647 323 I HA 0.692 5.068 4.170 0.071 -0.164 0.295 323 I C -2.025 174.124 176.117 0.052 0.000 1.078 323 I CA -1.082 60.257 61.300 0.065 0.000 1.048 323 I CB 2.567 40.603 38.000 0.060 0.000 1.239 323 I HN 0.244 8.489 8.210 0.060 0.000 0.421 324 V N 6.926 126.869 119.914 0.049 0.000 2.733 324 V HA 0.362 4.623 4.120 0.034 -0.121 0.306 324 V C -1.557 174.557 176.094 0.033 0.000 1.084 324 V CA -1.753 60.570 62.300 0.039 0.000 0.905 324 V CB 3.553 35.401 31.823 0.042 0.000 1.010 324 V HN 0.754 8.975 8.190 0.052 0.000 0.424 325 V N 7.652 127.581 119.914 0.025 0.000 2.637 325 V HA -0.088 4.166 4.120 0.020 -0.122 0.296 325 V C -0.412 175.692 176.094 0.016 0.000 1.046 325 V CA 1.301 63.612 62.300 0.018 0.000 1.066 325 V CB -0.042 31.787 31.823 0.010 0.000 0.968 325 V HN 0.337 8.926 8.190 0.023 -0.386 0.483 326 N N 0.000 118.709 118.700 0.015 0.000 1.763 326 N HA 0.000 4.748 4.740 0.013 0.000 0.220 326 N CA 0.000 53.059 53.050 0.014 0.000 0.885 326 N CB 0.000 38.500 38.487 0.021 0.000 1.341 326 N HN 0.000 8.279 8.380 0.013 0.109 0.667