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 2km8_1_C DATA FIRST_RESID 156 DATA SEQUENCE KESCKMFIGG LNWDTTEDNL REYFGKYGTV TDLKIMKDPA TGRSRGFGFL DATA SEQUENCE SFEKPSSVDE VVKTQHILDG KVIDPKRAIP RDEQDKTGKI FVGGIGPDVR DATA SEQUENCE PKEFEEFFSQ WGTIIDAQLM LDKDTGQSRG FGFVTYDSAD AVDRVCQNKF DATA SEQUENCE IDFKDRKIEI KRAEPRH 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 156 K HA 0.000 4.335 4.320 0.025 0.000 0.191 156 K C 0.000 176.615 176.600 0.025 0.000 0.988 156 K CA 0.000 56.302 56.287 0.025 0.000 0.838 156 K CB 0.000 32.511 32.500 0.018 0.000 1.064 157 E N 0.868 121.082 120.200 0.024 0.000 2.153 157 E HA -0.112 4.249 4.350 0.019 0.000 0.194 157 E C 0.153 176.772 176.600 0.031 0.000 0.988 157 E CA 1.180 57.594 56.400 0.023 0.000 0.811 157 E CB 0.571 30.283 29.700 0.019 0.000 0.746 157 E HN 0.061 8.434 8.360 0.022 0.000 0.466 158 S N -3.012 112.711 115.700 0.038 0.000 2.541 158 S HA 0.135 4.638 4.470 0.054 0.000 0.280 158 S C -1.444 173.197 174.600 0.069 0.000 1.112 158 S CA -0.576 57.654 58.200 0.051 0.000 0.925 158 S CB 0.546 63.771 63.200 0.042 0.000 1.067 158 S HN -0.234 8.084 8.310 0.036 0.014 0.479 159 C N -1.604 117.753 119.300 0.096 0.000 5.946 159 C HA -0.016 4.541 4.460 0.163 0.000 0.289 159 C C -1.774 173.324 174.990 0.180 0.000 0.698 159 C CA 0.037 59.140 59.018 0.141 0.000 2.366 159 C CB 1.958 29.764 27.740 0.110 0.000 1.838 159 C HN 0.243 8.532 8.230 0.097 0.000 0.343 160 K N 3.010 123.492 120.400 0.138 0.000 2.218 160 K HA 0.271 4.860 4.320 0.139 -0.186 0.276 160 K C -0.939 175.779 176.600 0.197 0.000 1.022 160 K CA -0.418 55.962 56.287 0.155 0.000 0.946 160 K CB 1.437 34.016 32.500 0.132 0.000 1.000 160 K HN -0.442 7.873 8.250 0.109 0.000 0.468 161 M N 2.328 122.055 119.600 0.213 0.000 2.727 161 M HA 0.240 4.853 4.480 0.192 -0.018 0.300 161 M C -1.991 174.437 176.300 0.214 0.000 1.246 161 M CA -0.582 54.833 55.300 0.192 0.000 0.835 161 M CB 4.392 37.087 32.600 0.159 0.000 1.755 161 M HN 0.197 8.496 8.290 0.186 0.103 0.473 162 F N 3.180 123.109 119.950 -0.034 0.000 2.453 162 F HA 0.440 4.779 4.527 -0.313 0.000 0.358 162 F C -1.026 174.680 175.800 -0.157 0.000 1.129 162 F CA -2.320 55.576 58.000 -0.172 0.000 1.200 162 F CB 0.712 39.615 39.000 -0.163 0.000 1.431 162 F HN 0.556 8.866 8.300 0.197 0.107 0.503 163 I N 6.074 126.316 120.570 -0.548 0.000 2.826 163 I HA -0.240 3.741 4.170 -0.316 0.000 0.295 163 I C -0.789 174.931 176.117 -0.663 0.000 1.213 163 I CA 1.185 62.187 61.300 -0.497 0.000 1.436 163 I CB -0.818 36.886 38.000 -0.493 0.000 1.348 163 I HN 0.562 8.498 8.210 -0.457 0.000 0.570 164 G N 3.378 111.946 108.800 -0.388 0.000 2.574 164 G HA2 0.569 4.281 3.960 -0.414 0.000 0.299 164 G HA3 0.569 4.404 3.960 -0.207 0.000 0.299 164 G C -1.235 173.540 174.900 -0.209 0.000 1.298 164 G CA -0.981 43.929 45.100 -0.316 0.000 0.952 164 G HN 0.098 8.145 8.290 -0.243 0.097 0.477 165 G N 0.961 109.638 108.800 -0.205 0.000 2.160 165 G HA2 -0.477 3.322 3.960 -0.268 0.000 0.244 165 G HA3 -0.477 3.364 3.960 -0.197 0.000 0.244 165 G C -0.196 174.542 174.900 -0.271 0.000 1.022 165 G CA 0.115 45.075 45.100 -0.234 0.000 0.741 165 G HN 0.155 8.334 8.290 -0.185 0.000 0.508 166 L N -0.886 120.169 121.223 -0.280 0.000 2.456 166 L HA -0.186 4.006 4.340 -0.246 0.000 0.272 166 L C -0.502 176.163 176.870 -0.342 0.000 1.189 166 L CA -0.057 54.617 54.840 -0.278 0.000 0.846 166 L CB 0.652 42.550 42.059 -0.269 0.000 1.111 166 L HN -0.818 7.230 8.230 -0.265 0.023 0.475 167 N N 1.844 120.375 118.700 -0.281 0.000 2.492 167 N HA -0.097 4.395 4.740 -0.413 0.000 0.260 167 N C 0.842 176.247 175.510 -0.176 0.000 1.215 167 N CA -0.070 52.813 53.050 -0.279 0.000 0.923 167 N CB 0.888 39.276 38.487 -0.165 0.000 1.092 167 N HN 0.411 8.651 8.380 -0.234 0.000 0.448 168 W N 4.927 126.180 121.300 -0.079 0.000 3.168 168 W HA -0.036 4.575 4.660 -0.083 0.000 0.332 168 W C -1.015 175.464 176.519 -0.068 0.000 1.193 168 W CA 0.021 57.323 57.345 -0.072 0.000 1.746 168 W CB -2.159 27.269 29.460 -0.054 0.000 0.907 168 W HN 0.685 8.710 8.180 -0.259 0.000 0.726 169 D N -2.196 118.255 120.400 0.084 0.000 3.285 169 D HA 0.198 4.866 4.640 0.046 0.000 0.273 169 D C -1.772 174.519 176.300 -0.015 0.000 1.295 169 D CA 0.034 54.057 54.000 0.039 0.000 0.762 169 D CB 2.123 42.947 40.800 0.040 0.000 1.379 169 D HN 0.117 8.337 8.370 0.013 0.159 0.612 170 T N 1.132 115.665 114.554 -0.036 0.000 2.906 170 T HA 0.279 4.599 4.350 -0.050 0.000 0.295 170 T C -1.477 173.188 174.700 -0.059 0.000 1.061 170 T CA -1.574 60.489 62.100 -0.062 0.000 1.000 170 T CB 3.642 72.447 68.868 -0.106 0.000 1.103 170 T HN -0.363 7.861 8.240 -0.027 0.000 0.486 171 T N -1.240 113.286 114.554 -0.047 0.000 2.940 171 T HA 0.362 4.680 4.350 -0.052 0.000 0.288 171 T C -0.236 174.437 174.700 -0.046 0.000 1.045 171 T CA -2.773 59.302 62.100 -0.042 0.000 1.018 171 T CB 2.558 71.415 68.868 -0.020 0.000 1.151 171 T HN -0.177 8.041 8.240 -0.037 0.000 0.529 172 E N 2.690 122.862 120.200 -0.046 0.000 2.005 172 E HA -0.383 3.926 4.350 -0.069 0.000 0.191 172 E C 1.652 178.243 176.600 -0.015 0.000 0.987 172 E CA 4.398 60.769 56.400 -0.047 0.000 0.814 172 E CB -0.008 29.664 29.700 -0.046 0.000 0.772 172 E HN 0.466 8.800 8.360 -0.043 0.000 0.453 173 D N -1.006 119.391 120.400 -0.005 0.000 2.172 173 D HA -0.269 4.379 4.640 0.014 0.000 0.196 173 D C 2.051 178.374 176.300 0.038 0.000 0.999 173 D CA 3.473 57.481 54.000 0.014 0.000 0.856 173 D CB -0.856 39.950 40.800 0.011 0.000 0.934 173 D HN 0.204 8.567 8.370 -0.012 0.000 0.453 174 N N -0.933 117.788 118.700 0.034 0.000 2.080 174 N HA -0.244 4.539 4.740 0.071 0.000 0.189 174 N C 1.978 177.554 175.510 0.109 0.000 1.036 174 N CA 2.736 55.822 53.050 0.060 0.000 0.846 174 N CB -0.335 38.172 38.487 0.032 0.000 1.015 174 N HN -0.077 8.292 8.380 0.014 0.019 0.423 175 L N 0.440 121.708 121.223 0.074 0.000 2.042 175 L HA -0.393 4.044 4.340 0.161 0.000 0.210 175 L C 1.520 178.555 176.870 0.276 0.000 1.076 175 L CA 3.360 58.284 54.840 0.140 0.000 0.749 175 L CB -0.148 41.912 42.059 0.002 0.000 0.893 175 L HN 0.241 8.306 8.230 0.023 0.179 0.432 176 R N -1.087 119.500 120.500 0.145 0.000 2.064 176 R HA -0.444 3.993 4.340 0.162 0.000 0.228 176 R C 1.739 178.166 176.300 0.211 0.000 1.144 176 R CA 3.797 59.986 56.100 0.149 0.000 0.932 176 R CB -0.421 29.906 30.300 0.046 0.000 0.833 176 R HN 0.526 8.835 8.270 0.073 0.005 0.429 177 E N -0.832 119.459 120.200 0.151 0.000 2.208 177 E HA -0.361 4.049 4.350 0.099 0.000 0.202 177 E C 1.601 178.294 176.600 0.155 0.000 1.014 177 E CA 2.788 59.263 56.400 0.126 0.000 0.819 177 E CB -0.154 29.602 29.700 0.092 0.000 0.735 177 E HN -0.476 7.953 8.360 0.114 0.000 0.469 178 Y N -1.450 118.909 120.300 0.098 0.000 2.206 178 Y HA -0.297 4.261 4.550 0.014 0.000 0.292 178 Y C 1.398 177.329 175.900 0.051 0.000 1.123 178 Y CA 2.948 61.075 58.100 0.046 0.000 1.142 178 Y CB 0.658 39.128 38.460 0.017 0.000 1.006 178 Y HN -0.510 7.844 8.280 0.340 0.130 0.518 179 F N -1.375 118.811 119.950 0.393 0.000 2.128 179 F HA -0.255 4.563 4.527 0.485 0.000 0.295 179 F C 2.704 178.730 175.800 0.377 0.000 1.100 179 F CA 3.106 61.342 58.000 0.393 0.000 1.260 179 F CB 0.402 39.575 39.000 0.287 0.000 1.009 179 F HN 0.282 8.959 8.300 0.737 0.065 0.476 180 G N -3.049 106.004 108.800 0.421 0.000 2.975 180 G HA2 -0.321 3.896 3.960 0.429 0.000 0.201 180 G HA3 -0.321 3.773 3.960 0.224 0.000 0.201 180 G C -0.439 174.595 174.900 0.223 0.000 1.191 180 G CA 0.808 46.102 45.100 0.324 0.000 0.913 180 G HN 0.212 8.616 8.290 0.365 0.105 0.505 181 K N -1.273 119.253 120.400 0.209 0.000 2.379 181 K HA -0.011 4.285 4.320 -0.041 0.000 0.194 181 K C 0.433 176.981 176.600 -0.088 0.000 1.031 181 K CA 1.092 57.363 56.287 -0.026 0.000 1.037 181 K CB 0.514 32.873 32.500 -0.235 0.000 0.824 181 K HN 0.140 8.392 8.250 0.336 0.200 0.516 182 Y N -2.192 118.139 120.300 0.051 0.000 2.222 182 Y HA -0.098 4.449 4.550 -0.005 0.000 0.290 182 Y C 0.888 176.808 175.900 0.033 0.000 1.123 182 Y CA 1.628 59.743 58.100 0.026 0.000 1.120 182 Y CB 0.902 39.370 38.460 0.013 0.000 1.060 182 Y HN -0.382 8.226 8.280 0.626 0.048 0.508 183 G N -3.398 105.570 108.800 0.280 0.000 3.354 183 G HA2 0.301 4.337 3.960 0.126 0.000 0.174 183 G HA3 0.301 4.351 3.960 0.149 0.000 0.174 183 G C -1.463 173.571 174.900 0.224 0.000 1.140 183 G CA -0.442 44.768 45.100 0.183 0.000 0.897 183 G HN -0.216 8.315 8.290 0.402 0.000 0.685 184 T N 3.148 117.845 114.554 0.238 0.000 2.887 184 T HA 0.370 4.834 4.350 0.190 0.000 0.288 184 T C -1.796 173.073 174.700 0.281 0.000 1.021 184 T CA -0.427 61.801 62.100 0.214 0.000 1.000 184 T CB 2.354 71.303 68.868 0.135 0.000 1.034 184 T HN 0.015 8.389 8.240 0.223 0.000 0.467 185 V N 3.386 123.400 119.914 0.167 0.000 2.735 185 V HA 0.221 4.388 4.120 0.080 0.000 0.310 185 V C -1.105 174.987 176.094 -0.003 0.000 1.061 185 V CA -2.420 59.898 62.300 0.029 0.000 0.913 185 V CB 2.061 33.776 31.823 -0.181 0.000 1.005 185 V HN 0.317 8.585 8.190 0.130 0.000 0.428 186 T N 6.519 121.059 114.554 -0.024 0.000 3.033 186 T HA 0.121 4.472 4.350 0.002 0.000 0.248 186 T C -0.152 174.524 174.700 -0.041 0.000 1.040 186 T CA 0.599 62.690 62.100 -0.014 0.000 1.133 186 T CB 1.390 70.259 68.868 0.002 0.000 0.895 186 T HN 0.267 8.485 8.240 -0.037 0.000 0.465 187 D N -0.337 120.017 120.400 -0.077 0.000 2.694 187 D HA 0.183 4.783 4.640 -0.066 0.000 0.260 187 D C -2.620 173.612 176.300 -0.113 0.000 1.250 187 D CA -0.075 53.879 54.000 -0.075 0.000 0.763 187 D CB 2.829 43.601 40.800 -0.047 0.000 1.311 187 D HN -0.841 7.467 8.370 -0.103 0.000 0.420 188 L N -6.536 114.632 121.223 -0.092 0.000 2.556 188 L HA 0.647 5.020 4.340 -0.066 -0.072 0.257 188 L C -1.610 175.246 176.870 -0.024 0.000 0.955 188 L CA -0.659 54.127 54.840 -0.090 0.000 0.850 188 L CB 3.751 45.697 42.059 -0.188 0.000 1.398 188 L HN 0.031 8.220 8.230 -0.069 0.000 0.412 189 K N 0.099 120.541 120.400 0.070 0.000 2.419 189 K HA 0.317 4.657 4.320 0.032 0.000 0.244 189 K C -1.314 175.320 176.600 0.056 0.000 1.045 189 K CA -1.301 55.047 56.287 0.102 0.000 1.004 189 K CB 0.188 32.807 32.500 0.199 0.000 1.376 189 K HN 0.446 8.678 8.250 0.154 0.111 0.460 190 I N 3.611 124.130 120.570 -0.085 0.000 2.519 190 I HA -0.193 3.761 4.170 -0.360 0.000 0.287 190 I C -0.919 175.032 176.117 -0.276 0.000 1.047 190 I CA 0.596 61.751 61.300 -0.242 0.000 1.381 190 I CB 0.907 38.784 38.000 -0.205 0.000 1.417 190 I HN 0.349 8.516 8.210 -0.071 0.000 0.540 191 M N 7.149 126.434 119.600 -0.526 0.000 2.557 191 M HA -0.017 4.347 4.480 -0.194 0.000 0.262 191 M C 0.353 176.509 176.300 -0.239 0.000 1.168 191 M CA -0.002 55.068 55.300 -0.384 0.000 1.194 191 M CB 1.238 33.466 32.600 -0.620 0.000 1.311 191 M HN 0.181 7.983 8.290 -0.812 0.000 0.489 192 K N 1.857 122.095 120.400 -0.270 0.000 2.472 192 K HA -0.280 4.006 4.320 -0.056 0.000 0.269 192 K C -1.295 175.259 176.600 -0.077 0.000 1.056 192 K CA 1.290 57.506 56.287 -0.118 0.000 1.158 192 K CB 0.314 32.747 32.500 -0.111 0.000 0.821 192 K HN -0.048 7.949 8.250 -0.421 0.000 0.486 193 D N 4.649 125.026 120.400 -0.038 0.000 2.378 193 D HA 0.423 5.042 4.640 -0.036 0.000 0.265 193 D C -1.417 174.872 176.300 -0.018 0.000 1.229 193 D CA -2.924 51.058 54.000 -0.030 0.000 0.914 193 D CB 1.154 41.938 40.800 -0.027 0.000 1.140 193 D HN 0.150 8.507 8.370 -0.021 0.000 0.516 194 P HA -0.007 4.412 4.420 -0.003 0.000 0.222 194 P C -0.059 177.234 177.300 -0.012 0.000 1.147 194 P CA 1.411 64.508 63.100 -0.006 0.000 0.790 194 P CB 0.547 32.246 31.700 -0.001 0.000 0.780 195 A N -2.526 120.286 122.820 -0.013 0.000 1.854 195 A HA -0.129 4.185 4.320 -0.011 0.000 0.214 195 A C 1.637 179.212 177.584 -0.015 0.000 1.192 195 A CA 2.335 54.364 52.037 -0.013 0.000 0.611 195 A CB -0.577 18.416 19.000 -0.012 0.000 0.832 195 A HN -0.422 7.758 8.150 -0.015 -0.039 0.442 196 T N -4.295 110.249 114.554 -0.016 0.000 2.857 196 T HA -0.209 4.131 4.350 -0.016 0.000 0.266 196 T C 1.230 175.915 174.700 -0.025 0.000 1.048 196 T CA 1.549 63.639 62.100 -0.018 0.000 1.139 196 T CB 1.100 69.959 68.868 -0.015 0.000 0.874 196 T HN 0.045 8.889 8.240 -0.017 -0.614 0.455 197 G N 2.170 110.952 108.800 -0.030 0.000 3.400 197 G HA2 -0.160 3.775 3.960 -0.042 0.000 0.111 197 G HA3 -0.160 3.770 3.960 -0.050 0.000 0.111 197 G C -2.507 172.358 174.900 -0.057 0.000 2.370 197 G CA 0.042 45.115 45.100 -0.045 0.000 1.153 197 G HN -0.055 8.220 8.290 -0.025 0.000 0.329 198 R N -0.887 119.574 120.500 -0.065 0.000 2.709 198 R HA 0.133 4.452 4.340 -0.035 0.000 0.270 198 R C -2.740 173.533 176.300 -0.045 0.000 1.038 198 R CA -0.203 55.850 56.100 -0.078 0.000 0.872 198 R CB 2.086 32.261 30.300 -0.208 0.000 1.259 198 R HN -0.123 8.114 8.270 -0.056 0.000 0.473 199 S N -0.256 115.450 115.700 0.010 0.000 2.625 199 S HA 0.258 4.753 4.470 0.041 0.000 0.271 199 S C -1.422 173.269 174.600 0.152 0.000 1.161 199 S CA -0.745 57.487 58.200 0.054 0.000 0.820 199 S CB 1.572 64.789 63.200 0.029 0.000 1.137 199 S HN 0.255 8.598 8.310 0.055 0.000 0.470 200 R N 0.141 120.766 120.500 0.209 0.000 2.619 200 R HA -0.161 4.380 4.340 0.335 0.000 0.268 200 R C 0.314 176.755 176.300 0.235 0.000 0.990 200 R CA 0.547 56.839 56.100 0.320 0.000 1.092 200 R CB 0.182 30.758 30.300 0.460 0.000 0.935 200 R HN 0.269 8.658 8.270 0.200 0.000 0.415 201 G N 2.118 111.038 108.800 0.199 0.000 2.663 201 G HA2 0.239 4.138 3.960 -0.102 0.000 0.320 201 G HA3 0.239 4.249 3.960 -0.145 -0.138 0.320 201 G C -2.151 172.697 174.900 -0.087 0.000 0.937 201 G CA -0.565 44.508 45.100 -0.044 0.000 1.332 201 G HN 0.308 8.749 8.290 0.251 0.000 0.461 202 F N 1.001 120.786 119.950 -0.274 0.000 2.711 202 F HA 0.784 5.057 4.527 -0.643 -0.132 0.313 202 F C -2.798 172.679 175.800 -0.538 0.000 1.141 202 F CA -2.280 55.379 58.000 -0.569 0.000 0.941 202 F CB 2.780 41.351 39.000 -0.716 0.000 1.349 202 F HN -0.674 7.263 8.300 -0.606 0.000 0.464 203 G N -2.220 106.238 108.800 -0.571 0.000 2.753 203 G HA2 0.338 3.954 3.960 -0.573 0.000 0.295 203 G HA3 0.338 4.024 3.960 -0.456 0.000 0.295 203 G C -2.951 171.740 174.900 -0.348 0.000 1.437 203 G CA -0.402 44.407 45.100 -0.485 0.000 1.094 203 G HN -0.015 7.753 8.290 -0.708 0.097 0.540 204 F N 3.867 123.815 119.950 -0.004 0.000 2.424 204 F HA 0.425 5.207 4.527 0.093 -0.200 0.356 204 F C -0.659 175.059 175.800 -0.136 0.000 1.110 204 F CA -0.365 57.656 58.000 0.035 0.000 1.161 204 F CB 1.455 40.525 39.000 0.117 0.000 1.115 204 F HN 0.199 8.472 8.300 0.138 0.110 0.507 205 L N 4.786 125.992 121.223 -0.029 0.000 2.283 205 L HA 0.281 4.414 4.340 -0.344 0.000 0.281 205 L C -1.039 175.709 176.870 -0.203 0.000 1.033 205 L CA -1.158 53.506 54.840 -0.294 0.000 0.848 205 L CB 0.803 42.546 42.059 -0.527 0.000 1.226 205 L HN 0.014 8.265 8.230 0.034 0.000 0.429 206 S N 8.052 123.638 115.700 -0.190 0.000 4.139 206 S HA -0.014 4.460 4.470 0.007 0.000 0.215 206 S C -0.998 173.536 174.600 -0.111 0.000 1.390 206 S CA -0.857 57.294 58.200 -0.082 0.000 0.885 206 S CB -0.964 62.203 63.200 -0.056 0.000 1.560 206 S HN 0.244 8.436 8.310 -0.197 0.000 0.449 207 F N 4.930 124.889 119.950 0.014 0.000 2.519 207 F HA -0.127 4.416 4.527 0.027 0.000 0.375 207 F C 0.306 176.122 175.800 0.028 0.000 1.084 207 F CA 1.294 59.307 58.000 0.023 0.000 1.147 207 F CB -0.053 38.960 39.000 0.022 0.000 1.088 207 F HN -0.162 8.162 8.300 0.111 0.043 0.555 208 E N 6.063 126.391 120.200 0.213 0.000 2.051 208 E HA -0.277 4.133 4.350 0.100 0.000 0.192 208 E C 0.575 177.258 176.600 0.139 0.000 0.991 208 E CA 2.264 58.745 56.400 0.135 0.000 0.799 208 E CB 0.278 30.038 29.700 0.100 0.000 0.748 208 E HN 0.436 8.915 8.360 0.198 0.000 0.449 209 K N -0.405 120.094 120.400 0.165 0.000 2.262 209 K HA 0.241 4.609 4.320 0.079 0.000 0.288 209 K C -1.353 175.294 176.600 0.078 0.000 1.090 209 K CA -2.706 53.642 56.287 0.102 0.000 0.918 209 K CB 0.139 32.691 32.500 0.087 0.000 1.139 209 K HN -0.475 7.908 8.250 0.220 0.000 0.462 210 P HA -0.314 4.148 4.420 0.069 0.000 0.219 210 P C 1.038 178.333 177.300 -0.009 0.000 1.147 210 P CA 2.315 65.441 63.100 0.043 0.000 0.821 210 P CB 0.230 31.952 31.700 0.037 0.000 0.771 211 S N -2.221 113.468 115.700 -0.018 0.000 2.343 211 S HA -0.248 4.203 4.470 -0.031 0.000 0.219 211 S C 2.235 176.756 174.600 -0.130 0.000 1.033 211 S CA 3.452 61.626 58.200 -0.044 0.000 1.014 211 S CB -0.469 62.721 63.200 -0.017 0.000 0.915 211 S HN -0.031 8.223 8.310 0.006 0.060 0.435 212 S N 1.635 117.205 115.700 -0.217 0.000 2.413 212 S HA -0.310 4.232 4.470 -0.311 -0.259 0.237 212 S C 2.056 176.242 174.600 -0.690 0.000 1.044 212 S CA 3.592 61.473 58.200 -0.532 0.000 1.024 212 S CB -0.394 62.226 63.200 -0.966 0.000 0.829 212 S HN -0.370 7.863 8.310 -0.129 0.000 0.475 213 V N 0.969 120.600 119.914 -0.472 0.000 2.358 213 V HA -0.401 3.549 4.120 -0.282 0.000 0.246 213 V C 1.425 177.442 176.094 -0.130 0.000 1.047 213 V CA 4.632 66.790 62.300 -0.237 0.000 1.035 213 V CB -0.758 31.048 31.823 -0.028 0.000 0.658 213 V HN -0.795 7.085 8.190 -0.323 0.117 0.452 214 D N -0.116 120.228 120.400 -0.093 0.000 2.084 214 D HA -0.266 4.363 4.640 -0.019 0.000 0.194 214 D C 2.104 178.383 176.300 -0.035 0.000 0.990 214 D CA 3.623 57.599 54.000 -0.040 0.000 0.826 214 D CB -0.051 40.735 40.800 -0.023 0.000 0.971 214 D HN -0.002 8.212 8.370 -0.100 0.096 0.453 215 E N -1.113 119.059 120.200 -0.046 0.000 2.152 215 E HA -0.254 4.116 4.350 0.033 0.000 0.192 215 E C 2.519 179.108 176.600 -0.018 0.000 0.983 215 E CA 2.515 58.925 56.400 0.017 0.000 0.818 215 E CB -0.303 29.460 29.700 0.105 0.000 0.758 215 E HN -0.560 7.756 8.360 -0.074 0.000 0.467 216 V N 1.638 121.442 119.914 -0.183 0.000 2.261 216 V HA -0.505 3.387 4.120 -0.380 0.000 0.246 216 V C 1.779 177.931 176.094 0.097 0.000 1.047 216 V CA 4.637 66.821 62.300 -0.192 0.000 1.015 216 V CB 0.021 31.692 31.823 -0.252 0.000 0.642 216 V HN 0.113 7.964 8.190 -0.244 0.193 0.446 217 V N -2.652 117.293 119.914 0.053 0.000 2.667 217 V HA -0.253 4.117 4.120 0.146 -0.162 0.252 217 V C 0.686 176.820 176.094 0.066 0.000 1.065 217 V CA 2.294 64.648 62.300 0.090 0.000 1.083 217 V CB 0.137 31.994 31.823 0.057 0.000 0.692 217 V HN -0.328 7.856 8.190 -0.009 0.000 0.468 218 K N -1.974 118.448 120.400 0.036 0.000 2.504 218 K HA 0.013 4.344 4.320 0.019 0.000 0.199 218 K C -0.785 175.817 176.600 0.003 0.000 1.028 218 K CA -0.246 56.053 56.287 0.020 0.000 1.164 218 K CB -0.415 32.094 32.500 0.015 0.000 0.877 218 K HN -0.505 7.658 8.250 0.023 0.101 0.508 219 T N 0.715 115.258 114.554 -0.019 0.000 2.909 219 T HA 0.142 4.428 4.350 -0.106 0.000 0.299 219 T C -2.564 171.882 174.700 -0.423 0.000 1.073 219 T CA -0.639 61.366 62.100 -0.158 0.000 0.999 219 T CB 2.776 71.601 68.868 -0.071 0.000 1.098 219 T HN -0.662 7.399 8.240 0.032 0.198 0.477 220 Q N 3.850 123.412 119.800 -0.398 0.000 2.256 220 Q HA 0.135 4.385 4.340 -0.149 0.000 0.257 220 Q C -1.397 174.366 176.000 -0.396 0.000 0.936 220 Q CA -0.792 54.833 55.803 -0.298 0.000 0.903 220 Q CB 1.486 30.172 28.738 -0.087 0.000 1.263 220 Q HN 0.199 8.312 8.270 -0.263 0.000 0.440 221 H N -0.328 118.785 119.070 0.073 0.000 2.949 221 H HA 0.608 5.230 4.556 0.110 0.000 0.356 221 H C -1.226 174.133 175.328 0.051 0.000 1.212 221 H CA -2.139 53.974 56.048 0.108 0.000 1.136 221 H CB 3.261 33.140 29.762 0.196 0.000 1.869 221 H HN 0.204 8.728 8.280 0.407 0.000 0.556 222 I N -1.878 118.825 120.570 0.222 0.000 2.503 222 I HA 0.279 4.450 4.170 0.001 0.000 0.282 222 I C -1.334 174.774 176.117 -0.015 0.000 1.059 222 I CA -0.947 60.386 61.300 0.055 0.000 1.081 222 I CB 1.020 39.048 38.000 0.046 0.000 1.210 222 I HN 0.020 8.427 8.210 0.328 0.000 0.450 223 L N 8.358 129.441 121.223 -0.233 0.000 1.971 223 L HA -0.219 3.866 4.340 -0.426 0.000 0.208 223 L C 1.152 177.947 176.870 -0.125 0.000 1.083 223 L CA 2.678 57.302 54.840 -0.360 0.000 0.753 223 L CB 0.381 42.135 42.059 -0.508 0.000 0.893 223 L HN 0.027 8.111 8.230 -0.243 0.000 0.436 224 D N -2.053 118.275 120.400 -0.120 0.000 2.349 224 D HA -0.022 4.594 4.640 -0.041 0.000 0.224 224 D C 0.579 176.854 176.300 -0.042 0.000 1.029 224 D CA 0.208 54.169 54.000 -0.064 0.000 0.879 224 D CB 0.135 40.892 40.800 -0.071 0.000 0.906 224 D HN -0.114 8.161 8.370 -0.158 0.000 0.528 225 G N -1.957 106.817 108.800 -0.043 0.000 2.141 225 G HA2 -0.370 3.585 3.960 -0.009 0.000 0.242 225 G HA3 -0.370 3.583 3.960 -0.011 0.000 0.242 225 G C -0.134 174.742 174.900 -0.040 0.000 0.982 225 G CA 0.942 46.029 45.100 -0.022 0.000 0.662 225 G HN -0.046 8.208 8.290 -0.060 -0.001 0.527 226 K N 0.188 120.546 120.400 -0.070 0.000 2.118 226 K HA -0.041 4.236 4.320 -0.071 0.000 0.214 226 K C -0.452 176.088 176.600 -0.099 0.000 1.023 226 K CA 1.571 57.802 56.287 -0.092 0.000 0.948 226 K CB 1.243 33.660 32.500 -0.139 0.000 0.851 226 K HN -0.342 7.810 8.250 -0.085 0.048 0.455 227 V N -6.970 112.869 119.914 -0.126 0.000 3.019 227 V HA 0.123 4.201 4.120 -0.070 0.000 0.248 227 V C -2.138 173.877 176.094 -0.132 0.000 1.660 227 V CA -0.231 62.002 62.300 -0.111 0.000 0.874 227 V CB 0.989 32.735 31.823 -0.128 0.000 1.161 227 V HN -0.352 7.748 8.190 -0.151 0.000 0.491 228 I N -0.295 120.224 120.570 -0.085 0.000 2.562 228 I HA 0.627 4.883 4.170 -0.142 -0.172 0.301 228 I C -1.703 174.397 176.117 -0.028 0.000 1.003 228 I CA -2.303 58.943 61.300 -0.089 0.000 1.127 228 I CB 3.148 41.093 38.000 -0.091 0.000 1.304 228 I HN 0.004 8.188 8.210 -0.044 0.000 0.446 229 D N 3.629 123.998 120.400 -0.050 0.000 2.420 229 D HA 0.514 5.175 4.640 0.036 0.000 0.255 229 D C -2.076 174.223 176.300 -0.001 0.000 1.185 229 D CA -2.169 51.827 54.000 -0.007 0.000 0.904 229 D CB 3.062 43.841 40.800 -0.035 0.000 1.102 229 D HN 0.973 9.142 8.370 -0.100 0.141 0.534 230 P HA 0.198 4.604 4.420 -0.023 0.000 0.293 230 P C -1.710 175.636 177.300 0.078 0.000 1.300 230 P CA -0.556 62.582 63.100 0.063 0.000 0.792 230 P CB 0.856 32.656 31.700 0.167 0.000 0.925 231 K N 1.809 122.246 120.400 0.063 0.000 2.498 231 K HA 0.307 4.673 4.320 0.077 0.000 0.254 231 K C -0.792 175.872 176.600 0.106 0.000 0.933 231 K CA -1.786 54.553 56.287 0.086 0.000 0.806 231 K CB 4.300 36.856 32.500 0.094 0.000 1.301 231 K HN 0.150 8.420 8.250 0.032 0.000 0.432 232 R N 3.479 124.033 120.500 0.091 0.000 2.756 232 R HA -0.276 4.137 4.340 0.120 0.000 0.264 232 R C 0.292 176.666 176.300 0.123 0.000 1.026 232 R CA 0.801 56.963 56.100 0.103 0.000 1.121 232 R CB 0.429 30.773 30.300 0.073 0.000 0.999 232 R HN 0.484 8.798 8.270 0.073 0.000 0.449 233 A N 4.556 127.463 122.820 0.145 0.000 2.603 233 A HA -0.198 4.238 4.320 0.193 0.000 0.235 233 A C -1.269 176.352 177.584 0.063 0.000 1.035 233 A CA 1.379 53.501 52.037 0.141 0.000 0.755 233 A CB 0.442 19.530 19.000 0.146 0.000 0.954 233 A HN -0.114 8.126 8.150 0.151 0.000 0.511 234 I N 3.505 124.077 120.570 0.004 0.000 2.441 234 I HA 0.151 4.321 4.170 -0.001 0.000 0.295 234 I C -1.810 174.274 176.117 -0.056 0.000 0.994 234 I CA -3.624 57.660 61.300 -0.027 0.000 1.144 234 I CB 1.691 39.662 38.000 -0.048 0.000 1.314 234 I HN -0.268 7.920 8.210 -0.037 0.000 0.445 235 P HA -0.065 4.335 4.420 -0.033 0.000 0.263 235 P C 0.058 177.321 177.300 -0.063 0.000 1.175 235 P CA -0.330 62.747 63.100 -0.039 0.000 0.761 235 P CB 0.777 32.463 31.700 -0.023 0.000 0.794 236 R N 4.602 125.062 120.500 -0.066 0.000 2.091 236 R HA -0.429 3.843 4.340 -0.113 0.000 0.238 236 R C 1.111 177.375 176.300 -0.060 0.000 1.136 236 R CA 3.953 60.005 56.100 -0.080 0.000 0.959 236 R CB -0.148 30.112 30.300 -0.067 0.000 0.856 236 R HN 0.532 8.769 8.270 -0.054 0.000 0.437 237 D N -3.582 116.793 120.400 -0.041 0.000 2.144 237 D HA -0.224 4.399 4.640 -0.027 0.000 0.199 237 D C 2.116 178.401 176.300 -0.026 0.000 0.984 237 D CA 3.060 57.043 54.000 -0.028 0.000 0.834 237 D CB -1.551 39.238 40.800 -0.019 0.000 0.955 237 D HN 0.295 8.643 8.370 -0.037 0.000 0.465 238 E N 0.549 120.732 120.200 -0.028 0.000 2.072 238 E HA -0.353 3.990 4.350 -0.011 0.000 0.191 238 E C 1.984 178.566 176.600 -0.030 0.000 0.985 238 E CA 2.843 59.230 56.400 -0.022 0.000 0.801 238 E CB -0.527 29.161 29.700 -0.019 0.000 0.750 238 E HN 0.084 8.339 8.360 -0.031 0.086 0.452 239 Q N -1.131 118.636 119.800 -0.055 0.000 2.084 239 Q HA -0.281 4.022 4.340 -0.061 0.000 0.202 239 Q C 1.952 177.923 176.000 -0.048 0.000 0.978 239 Q CA 2.782 58.542 55.803 -0.071 0.000 0.844 239 Q CB -0.087 28.572 28.738 -0.132 0.000 0.898 239 Q HN -0.251 7.904 8.270 -0.065 0.076 0.426 240 D N -1.806 118.568 120.400 -0.043 0.000 2.144 240 D HA -0.173 4.451 4.640 -0.026 0.000 0.200 240 D C 1.257 177.553 176.300 -0.007 0.000 0.978 240 D CA 2.634 56.619 54.000 -0.025 0.000 0.833 240 D CB -0.207 40.579 40.800 -0.023 0.000 0.961 240 D HN -0.358 7.982 8.370 -0.050 0.000 0.470 241 K N -2.908 117.489 120.400 -0.005 0.000 2.097 241 K HA -0.154 4.172 4.320 0.011 0.000 0.206 241 K C 1.054 177.665 176.600 0.018 0.000 1.049 241 K CA 1.583 57.874 56.287 0.008 0.000 0.933 241 K CB 0.270 32.774 32.500 0.007 0.000 0.717 241 K HN -0.244 7.925 8.250 -0.012 0.074 0.442 242 T N -1.449 113.114 114.554 0.015 0.000 2.946 242 T HA -0.275 4.193 4.350 0.050 -0.088 0.312 242 T C 0.587 175.312 174.700 0.042 0.000 1.066 242 T CA 1.423 63.541 62.100 0.031 0.000 1.138 242 T CB -0.061 68.813 68.868 0.010 0.000 1.014 242 T HN -0.521 7.720 8.240 0.002 0.000 0.544 243 G N 1.271 110.117 108.800 0.078 0.000 2.537 243 G HA2 0.279 4.274 3.960 0.058 0.000 0.308 243 G HA3 0.279 4.300 3.960 0.102 0.000 0.308 243 G C -2.788 172.170 174.900 0.097 0.000 1.237 243 G CA -0.958 44.194 45.100 0.086 0.000 0.968 243 G HN 0.184 8.540 8.290 0.110 0.000 0.481 244 K N 1.614 122.066 120.400 0.087 0.000 2.482 244 K HA 0.841 5.349 4.320 0.033 -0.168 0.251 244 K C -1.617 175.044 176.600 0.103 0.000 0.936 244 K CA -1.370 54.961 56.287 0.074 0.000 0.791 244 K CB 3.788 36.329 32.500 0.069 0.000 1.213 244 K HN 0.068 8.366 8.250 0.080 0.000 0.428 245 I N 1.862 122.485 120.570 0.089 0.000 2.603 245 I HA 0.397 4.755 4.170 0.116 -0.118 0.300 245 I C -2.972 173.165 176.117 0.033 0.000 1.017 245 I CA -1.689 59.668 61.300 0.095 0.000 1.098 245 I CB 3.834 41.915 38.000 0.134 0.000 1.279 245 I HN 0.682 8.910 8.210 0.031 0.000 0.437 246 F N 6.740 126.605 119.950 -0.141 0.000 2.420 246 F HA 0.523 4.795 4.527 -0.602 -0.106 0.342 246 F C -2.206 173.427 175.800 -0.278 0.000 1.113 246 F CA -2.309 55.472 58.000 -0.364 0.000 1.059 246 F CB 2.591 41.391 39.000 -0.334 0.000 1.128 246 F HN 0.516 8.785 8.300 0.192 0.147 0.475 247 V N 7.570 126.782 119.914 -1.170 0.000 2.427 247 V HA 0.219 4.125 4.120 -0.358 0.000 0.286 247 V C -0.729 174.786 176.094 -0.965 0.000 1.034 247 V CA -0.658 61.219 62.300 -0.705 0.000 0.893 247 V CB 1.387 33.025 31.823 -0.309 0.000 0.982 247 V HN 0.779 8.014 8.190 -1.389 0.122 0.452 248 G N 3.343 111.920 108.800 -0.372 0.000 2.441 248 G HA2 0.590 4.505 3.960 -0.074 0.000 0.334 248 G HA3 0.590 4.609 3.960 0.099 0.000 0.334 248 G C -1.287 173.585 174.900 -0.047 0.000 1.161 248 G CA -1.757 43.292 45.100 -0.085 0.000 0.935 248 G HN 0.586 8.614 8.290 -0.233 0.122 0.488 249 G N 2.434 111.250 108.800 0.027 0.000 3.051 249 G HA2 -0.423 3.571 3.960 0.056 0.000 0.686 249 G HA3 -0.423 3.593 3.960 0.092 0.000 0.686 249 G C -1.862 173.064 174.900 0.043 0.000 1.461 249 G CA 0.062 45.195 45.100 0.055 0.000 1.129 249 G HN -0.307 8.022 8.290 0.065 0.000 0.601 250 I N 0.184 120.801 120.570 0.077 0.000 3.021 250 I HA 0.072 4.346 4.170 0.172 0.000 0.305 250 I C -1.413 174.815 176.117 0.185 0.000 1.434 250 I CA -1.657 59.727 61.300 0.141 0.000 0.969 250 I CB 4.103 42.164 38.000 0.101 0.000 1.328 250 I HN -0.162 8.090 8.210 0.071 0.000 0.486 251 G N 1.000 109.978 108.800 0.297 0.000 2.647 251 G HA2 0.008 4.180 3.960 0.123 0.000 0.234 251 G HA3 0.008 4.055 3.960 0.145 0.000 0.234 251 G C -0.376 174.585 174.900 0.102 0.000 1.252 251 G CA -0.558 44.641 45.100 0.166 0.000 0.846 251 G HN 0.153 8.754 8.290 0.519 0.000 0.589 252 P HA -0.101 4.337 4.420 0.030 0.000 0.220 252 P C -0.978 176.343 177.300 0.036 0.000 1.148 252 P CA 1.349 64.470 63.100 0.036 0.000 0.803 252 P CB 0.358 32.071 31.700 0.023 0.000 0.782 253 D N -2.200 118.227 120.400 0.045 0.000 2.714 253 D HA 0.111 4.777 4.640 0.044 0.000 0.264 253 D C -1.973 174.367 176.300 0.066 0.000 1.231 253 D CA -0.207 53.820 54.000 0.045 0.000 0.802 253 D CB 0.128 40.944 40.800 0.027 0.000 1.319 253 D HN -0.238 8.130 8.370 0.045 0.029 0.528 254 V N 0.268 120.248 119.914 0.110 0.000 2.459 254 V HA 0.341 4.536 4.120 0.125 0.000 0.295 254 V C -1.281 174.907 176.094 0.157 0.000 1.029 254 V CA -1.799 60.603 62.300 0.169 0.000 0.874 254 V CB 1.939 33.970 31.823 0.346 0.000 0.985 254 V HN -0.010 8.246 8.190 0.110 0.000 0.438 255 R N 7.815 128.406 120.500 0.151 0.000 2.573 255 R HA 0.462 4.857 4.340 0.092 0.000 0.272 255 R C -1.322 175.079 176.300 0.168 0.000 1.009 255 R CA -3.145 53.028 56.100 0.122 0.000 1.059 255 R CB 0.738 31.094 30.300 0.093 0.000 1.112 255 R HN 0.160 8.519 8.270 0.148 0.000 0.517 256 P HA -0.178 4.322 4.420 0.133 0.000 0.221 256 P C 0.930 178.356 177.300 0.210 0.000 1.145 256 P CA 1.986 65.165 63.100 0.132 0.000 0.795 256 P CB 0.400 32.125 31.700 0.041 0.000 0.775 257 K N -1.218 119.282 120.400 0.167 0.000 1.987 257 K HA -0.353 4.048 4.320 0.134 0.000 0.216 257 K C 1.800 178.535 176.600 0.225 0.000 1.051 257 K CA 3.219 59.601 56.287 0.159 0.000 0.942 257 K CB -0.350 32.220 32.500 0.117 0.000 0.722 257 K HN 0.100 8.383 8.250 0.135 0.047 0.444 258 E N -1.417 118.941 120.200 0.263 0.000 1.984 258 E HA -0.348 4.166 4.350 0.274 0.000 0.203 258 E C 1.796 178.685 176.600 0.481 0.000 0.998 258 E CA 2.334 58.939 56.400 0.343 0.000 0.865 258 E CB -0.653 29.257 29.700 0.350 0.000 0.806 258 E HN -0.697 7.803 8.360 0.233 0.000 0.504 259 F N 0.094 120.303 119.950 0.432 0.000 2.186 259 F HA -0.613 4.083 4.527 0.282 0.000 0.272 259 F C 1.804 177.848 175.800 0.408 0.000 1.109 259 F CA 3.445 61.659 58.000 0.356 0.000 1.419 259 F CB -0.249 38.867 39.000 0.192 0.000 0.880 259 F HN -0.134 8.610 8.300 0.741 0.000 0.504 260 E N -2.933 117.649 120.200 0.637 0.000 2.085 260 E HA -0.529 4.048 4.350 0.380 0.000 0.194 260 E C 2.694 179.425 176.600 0.220 0.000 0.994 260 E CA 3.050 59.677 56.400 0.378 0.000 0.801 260 E CB -0.372 29.488 29.700 0.265 0.000 0.743 260 E HN -0.341 8.423 8.360 0.658 -0.009 0.453 261 E N -1.824 118.510 120.200 0.223 0.000 2.072 261 E HA -0.227 4.176 4.350 0.089 0.000 0.191 261 E C 1.914 178.591 176.600 0.129 0.000 0.985 261 E CA 2.025 58.511 56.400 0.144 0.000 0.801 261 E CB -0.365 29.421 29.700 0.144 0.000 0.750 261 E HN 0.507 8.940 8.360 0.272 0.090 0.452 262 F N 1.725 121.713 119.950 0.063 0.000 2.005 262 F HA -0.473 4.075 4.527 0.035 0.000 0.297 262 F C 1.810 177.498 175.800 -0.188 0.000 1.175 262 F CA 3.800 61.780 58.000 -0.033 0.000 1.192 262 F CB 0.010 38.968 39.000 -0.069 0.000 0.953 262 F HN -0.025 8.298 8.300 0.402 0.217 0.504 263 F N -4.212 115.692 119.950 -0.077 0.000 2.202 263 F HA -0.407 3.481 4.527 -1.065 0.000 0.301 263 F C 2.185 177.609 175.800 -0.626 0.000 1.082 263 F CA 3.113 60.733 58.000 -0.634 0.000 1.313 263 F CB -0.519 38.114 39.000 -0.611 0.000 1.024 263 F HN -0.351 8.137 8.300 0.314 0.000 0.495 264 S N -0.966 114.649 115.700 -0.142 0.000 2.409 264 S HA -0.455 3.947 4.470 -0.113 0.000 0.237 264 S C 1.121 175.638 174.600 -0.139 0.000 1.060 264 S CA 2.755 60.885 58.200 -0.116 0.000 1.052 264 S CB 0.118 63.298 63.200 -0.033 0.000 0.871 264 S HN -0.410 7.802 8.310 -0.017 0.088 0.465 265 Q N -0.634 119.082 119.800 -0.142 0.000 1.565 265 Q HA -0.328 4.001 4.340 -0.019 0.000 0.499 265 Q C 0.344 176.358 176.000 0.023 0.000 0.982 265 Q CA 1.614 57.398 55.803 -0.031 0.000 0.894 265 Q CB -0.543 28.205 28.738 0.016 0.000 0.939 265 Q HN -0.721 7.423 8.270 -0.184 0.016 0.381 266 W N -0.600 120.669 121.300 -0.052 0.000 2.148 266 W HA -0.227 4.419 4.660 -0.024 0.000 0.347 266 W C 0.016 176.573 176.519 0.064 0.000 1.288 266 W CA -0.055 57.279 57.345 -0.018 0.000 1.252 266 W CB -0.139 29.288 29.460 -0.055 0.000 1.156 266 W HN -0.180 8.305 8.180 0.508 0.000 0.580 267 G N 2.461 111.241 108.800 -0.033 0.000 2.505 267 G HA2 -0.372 3.568 3.960 -0.033 0.000 0.191 267 G HA3 -0.372 3.359 3.960 -0.381 0.000 0.191 267 G C -1.373 173.561 174.900 0.057 0.000 0.542 267 G CA -0.295 44.741 45.100 -0.106 0.000 0.917 267 G HN 0.122 8.500 8.290 0.147 0.000 0.336 268 T N 2.498 117.098 114.554 0.077 0.000 2.923 268 T HA -0.330 4.022 4.350 0.002 0.000 0.304 268 T C -0.241 174.493 174.700 0.056 0.000 1.044 268 T CA 2.534 64.662 62.100 0.047 0.000 1.141 268 T CB 0.552 69.444 68.868 0.040 0.000 1.023 268 T HN -0.138 8.139 8.240 0.062 0.000 0.533 269 I N 5.609 126.145 120.570 -0.056 0.000 2.287 269 I HA 0.033 4.137 4.170 -0.336 -0.136 0.290 269 I C -0.479 175.567 176.117 -0.119 0.000 1.069 269 I CA -0.899 60.289 61.300 -0.186 0.000 1.237 269 I CB 0.302 38.179 38.000 -0.205 0.000 1.418 269 I HN 0.320 8.499 8.210 -0.051 0.000 0.481 270 I N 9.090 129.590 120.570 -0.117 0.000 2.193 270 I HA -0.253 3.896 4.170 -0.035 0.000 0.240 270 I C -0.037 176.038 176.117 -0.070 0.000 1.084 270 I CA 0.986 62.248 61.300 -0.062 0.000 1.365 270 I CB 0.638 38.615 38.000 -0.039 0.000 1.064 270 I HN 0.224 8.344 8.210 -0.150 0.000 0.410 271 D N -0.296 120.038 120.400 -0.110 0.000 2.336 271 D HA 0.062 4.665 4.640 -0.061 0.000 0.248 271 D C -2.259 173.972 176.300 -0.115 0.000 1.326 271 D CA -0.653 53.295 54.000 -0.087 0.000 0.973 271 D CB 0.456 41.217 40.800 -0.065 0.000 1.255 271 D HN -0.674 7.600 8.370 -0.160 0.000 0.558 272 A N 2.081 124.853 122.820 -0.081 0.000 2.435 272 A HA 0.164 4.454 4.320 -0.051 0.000 0.296 272 A C -2.246 175.369 177.584 0.052 0.000 1.147 272 A CA -0.982 51.040 52.037 -0.025 0.000 0.775 272 A CB 2.611 21.581 19.000 -0.049 0.000 1.340 272 A HN -0.195 7.922 8.150 -0.054 0.000 0.427 273 Q N -5.479 114.368 119.800 0.078 0.000 3.012 273 Q HA 0.046 4.455 4.340 -0.027 -0.085 0.285 273 Q C -2.416 173.222 176.000 -0.602 0.000 0.922 273 Q CA -0.215 55.496 55.803 -0.152 0.000 0.813 273 Q CB 1.248 29.909 28.738 -0.129 0.000 1.779 273 Q HN 0.366 8.763 8.270 0.210 0.000 0.500 274 L N -0.404 120.446 121.223 -0.622 0.000 2.325 274 L HA 0.187 4.081 4.340 -0.744 0.000 0.279 274 L C -0.740 176.025 176.870 -0.175 0.000 1.054 274 L CA -0.878 53.623 54.840 -0.565 0.000 0.804 274 L CB 2.139 43.929 42.059 -0.448 0.000 1.200 274 L HN 0.263 8.267 8.230 -0.377 0.000 0.436 275 M N 2.715 122.322 119.600 0.011 0.000 2.368 275 M HA 0.216 4.775 4.480 -0.096 -0.137 0.311 275 M C -1.222 175.240 176.300 0.270 0.000 1.168 275 M CA -1.602 53.724 55.300 0.045 0.000 1.044 275 M CB 1.528 34.009 32.600 -0.199 0.000 1.506 275 M HN 0.090 8.460 8.290 0.133 0.000 0.475 276 L N -0.437 120.895 121.223 0.181 0.000 2.424 276 L HA 0.374 4.826 4.340 0.186 0.000 0.258 276 L C 0.394 177.348 176.870 0.140 0.000 0.995 276 L CA -1.236 53.697 54.840 0.155 0.000 0.821 276 L CB 4.217 46.316 42.059 0.066 0.000 1.383 276 L HN -0.233 8.251 8.230 0.089 -0.200 0.410 277 D N 2.442 122.907 120.400 0.110 0.000 2.203 277 D HA -0.310 4.474 4.640 0.125 -0.069 0.199 277 D C 1.470 177.811 176.300 0.067 0.000 0.997 277 D CA 3.391 57.446 54.000 0.092 0.000 0.863 277 D CB 0.058 40.891 40.800 0.055 0.000 0.928 277 D HN 0.308 8.729 8.370 0.085 0.000 0.458 278 K N -1.458 118.971 120.400 0.047 0.000 2.074 278 K HA -0.325 4.011 4.320 0.026 0.000 0.209 278 K C 1.562 178.170 176.600 0.014 0.000 1.048 278 K CA 2.729 59.031 56.287 0.025 0.000 0.926 278 K CB -0.146 32.362 32.500 0.013 0.000 0.713 278 K HN -0.125 8.129 8.250 0.048 0.024 0.444 279 D N -4.154 116.251 120.400 0.008 0.000 2.144 279 D HA -0.197 4.401 4.640 -0.071 0.000 0.199 279 D C 1.827 178.132 176.300 0.009 0.000 0.984 279 D CA 3.408 57.387 54.000 -0.035 0.000 0.834 279 D CB 0.223 40.980 40.800 -0.072 0.000 0.955 279 D HN 0.168 8.437 8.370 0.025 0.116 0.465 280 T N -6.651 107.942 114.554 0.065 0.000 3.421 280 T HA 0.104 4.521 4.350 0.110 0.000 0.277 280 T C -0.091 174.671 174.700 0.104 0.000 0.867 280 T CA 0.268 62.433 62.100 0.108 0.000 0.957 280 T CB 2.246 71.205 68.868 0.153 0.000 1.225 280 T HN -0.572 7.604 8.240 0.076 0.110 0.544 281 G N 2.272 111.140 108.800 0.114 0.000 2.192 281 G HA2 -0.166 4.063 3.960 0.078 0.000 0.152 281 G HA3 -0.166 3.843 3.960 0.080 0.000 0.152 281 G C -1.155 173.815 174.900 0.116 0.000 1.057 281 G CA -0.069 45.088 45.100 0.095 0.000 0.748 281 G HN -0.243 8.111 8.290 0.135 0.017 0.488 282 Q N -1.460 118.452 119.800 0.188 0.000 2.263 282 Q HA 0.174 4.592 4.340 0.129 0.000 0.337 282 Q C -0.032 176.029 176.000 0.101 0.000 0.906 282 Q CA -1.453 54.482 55.803 0.220 0.000 1.124 282 Q CB -0.233 28.745 28.738 0.400 0.000 1.255 282 Q HN 0.054 8.460 8.270 0.227 0.000 0.435 283 S N 1.312 117.012 115.700 -0.000 0.000 3.150 283 S HA -0.188 4.163 4.470 -0.198 0.000 0.252 283 S C 0.314 174.690 174.600 -0.373 0.000 1.061 283 S CA 0.128 58.223 58.200 -0.175 0.000 1.201 283 S CB -0.995 62.173 63.200 -0.054 0.000 0.905 283 S HN 0.277 8.554 8.310 0.045 0.060 0.498 284 R N 0.175 120.354 120.500 -0.534 0.000 2.127 284 R HA -0.187 4.029 4.340 -0.206 0.000 0.238 284 R C 0.689 176.726 176.300 -0.440 0.000 1.134 284 R CA 1.384 57.250 56.100 -0.390 0.000 0.975 284 R CB 0.156 30.289 30.300 -0.278 0.000 0.865 284 R HN 0.404 8.189 8.270 -0.547 0.156 0.447 285 G N -2.126 106.196 108.800 -0.797 0.000 2.459 285 G HA2 -0.105 3.673 3.960 -0.304 0.000 0.273 285 G HA3 -0.105 3.726 3.960 -0.215 0.000 0.273 285 G C -2.320 172.407 174.900 -0.288 0.000 1.070 285 G CA -0.604 44.254 45.100 -0.404 0.000 1.287 285 G HN -0.238 7.095 8.290 -1.566 0.018 0.642 286 F N -2.262 117.660 119.950 -0.046 0.000 2.869 286 F HA 0.966 5.390 4.527 -0.306 -0.081 0.325 286 F C -1.961 173.610 175.800 -0.382 0.000 1.184 286 F CA -4.040 53.814 58.000 -0.244 0.000 0.951 286 F CB 1.650 40.581 39.000 -0.115 0.000 1.421 286 F HN -0.395 7.803 8.300 -0.169 0.000 0.501 287 G N -2.833 105.666 108.800 -0.501 0.000 2.677 287 G HA2 0.521 4.203 3.960 -0.464 0.000 0.291 287 G HA3 0.521 4.298 3.960 -0.305 0.000 0.291 287 G C -2.910 171.479 174.900 -0.852 0.000 1.435 287 G CA 0.140 44.917 45.100 -0.538 0.000 0.826 287 G HN -0.047 7.591 8.290 -1.087 0.000 0.491 288 F N -2.286 117.447 119.950 -0.361 0.000 2.599 288 F HA 0.787 5.319 4.527 -0.218 -0.136 0.311 288 F C -1.535 174.170 175.800 -0.158 0.000 1.076 288 F CA -1.070 56.793 58.000 -0.227 0.000 0.937 288 F CB 5.168 44.030 39.000 -0.230 0.000 1.282 288 F HN 0.223 8.336 8.300 -0.312 0.000 0.460 289 V N 0.638 120.486 119.914 -0.110 0.000 2.932 289 V HA 0.289 4.228 4.120 -0.301 0.000 0.307 289 V C -1.784 174.069 176.094 -0.401 0.000 1.147 289 V CA -1.145 60.924 62.300 -0.384 0.000 0.951 289 V CB 4.266 35.630 31.823 -0.765 0.000 1.031 289 V HN 0.570 8.725 8.190 -0.058 0.000 0.426 290 T N 6.249 120.491 114.554 -0.519 0.000 2.879 290 T HA 0.669 5.039 4.350 -0.239 -0.163 0.290 290 T C -1.261 173.120 174.700 -0.532 0.000 0.993 290 T CA -0.853 61.023 62.100 -0.373 0.000 0.975 290 T CB 1.757 70.524 68.868 -0.168 0.000 0.981 290 T HN -0.104 7.816 8.240 -0.534 0.000 0.439 291 Y N 3.445 123.719 120.300 -0.044 0.000 2.549 291 Y HA 0.310 4.975 4.550 -0.061 -0.152 0.339 291 Y C 0.487 176.372 175.900 -0.026 0.000 1.053 291 Y CA -1.794 56.278 58.100 -0.046 0.000 1.105 291 Y CB 3.245 41.681 38.460 -0.040 0.000 1.258 291 Y HN 0.361 8.657 8.280 0.027 0.000 0.478 292 D N -1.616 118.868 120.400 0.139 0.000 2.332 292 D HA -0.054 4.615 4.640 0.049 0.000 0.244 292 D C -0.908 175.433 176.300 0.069 0.000 1.136 292 D CA 0.126 54.168 54.000 0.071 0.000 0.884 292 D CB -0.156 40.672 40.800 0.046 0.000 0.906 292 D HN 0.583 9.046 8.370 0.154 0.000 0.520 293 S N -3.223 112.536 115.700 0.098 0.000 2.615 293 S HA 0.099 4.593 4.470 0.040 0.000 0.269 293 S C -1.136 173.495 174.600 0.052 0.000 1.161 293 S CA -1.209 57.024 58.200 0.054 0.000 0.817 293 S CB 2.517 65.736 63.200 0.030 0.000 1.131 293 S HN -0.947 7.339 8.310 0.166 0.123 0.467 294 A N 1.138 123.968 122.820 0.018 0.000 2.252 294 A HA 0.285 4.617 4.320 0.019 0.000 0.213 294 A C 0.796 178.357 177.584 -0.040 0.000 1.188 294 A CA 1.002 53.036 52.037 -0.005 0.000 0.863 294 A CB 0.325 19.313 19.000 -0.021 0.000 0.893 294 A HN 0.511 8.668 8.150 0.012 0.000 0.495 295 D N 0.872 121.252 120.400 -0.034 0.000 2.104 295 D HA -0.356 4.263 4.640 -0.034 0.000 0.194 295 D C 1.284 177.541 176.300 -0.073 0.000 0.994 295 D CA 3.090 57.066 54.000 -0.040 0.000 0.830 295 D CB -0.367 40.419 40.800 -0.023 0.000 0.959 295 D HN -0.682 7.635 8.370 -0.017 0.043 0.452 296 A N -1.253 121.488 122.820 -0.132 0.000 1.933 296 A HA -0.219 4.039 4.320 -0.102 0.000 0.218 296 A C 1.878 179.316 177.584 -0.243 0.000 1.175 296 A CA 3.092 54.985 52.037 -0.240 0.000 0.628 296 A CB -0.760 17.887 19.000 -0.589 0.000 0.814 296 A HN 0.185 8.266 8.150 -0.116 0.000 0.444 297 V N -0.817 118.968 119.914 -0.215 0.000 2.233 297 V HA -0.585 3.520 4.120 -0.026 0.000 0.247 297 V C 2.096 178.172 176.094 -0.030 0.000 1.050 297 V CA 4.662 66.924 62.300 -0.064 0.000 1.010 297 V CB -0.720 31.106 31.823 0.004 0.000 0.637 297 V HN -0.296 7.691 8.190 -0.192 0.088 0.444 298 D N -1.634 118.736 120.400 -0.051 0.000 2.182 298 D HA -0.291 4.328 4.640 -0.034 0.000 0.201 298 D C 2.519 178.803 176.300 -0.027 0.000 0.986 298 D CA 3.265 57.241 54.000 -0.039 0.000 0.847 298 D CB -0.637 40.136 40.800 -0.044 0.000 0.942 298 D HN -0.283 8.048 8.370 -0.065 0.000 0.467 299 R N -0.128 120.352 120.500 -0.034 0.000 2.075 299 R HA -0.211 4.104 4.340 -0.041 0.000 0.230 299 R C 2.613 178.879 176.300 -0.057 0.000 1.140 299 R CA 2.964 59.041 56.100 -0.039 0.000 0.928 299 R CB 0.158 30.443 30.300 -0.024 0.000 0.834 299 R HN -0.312 7.798 8.270 -0.047 0.133 0.429 300 V N 0.238 120.142 119.914 -0.016 0.000 2.759 300 V HA -0.280 3.706 4.120 -0.223 0.000 0.256 300 V C 2.021 178.119 176.094 0.008 0.000 1.080 300 V CA 1.929 64.206 62.300 -0.038 0.000 1.101 300 V CB -0.821 31.154 31.823 0.254 0.000 0.698 300 V HN 0.057 8.275 8.190 0.047 0.000 0.477 301 C N 1.090 120.405 119.300 0.026 0.000 2.367 301 C HA -0.521 3.967 4.460 0.046 0.000 0.276 301 C C 0.871 175.868 174.990 0.013 0.000 1.195 301 C CA 3.861 62.895 59.018 0.026 0.000 1.756 301 C CB -0.530 27.218 27.740 0.013 0.000 2.046 301 C HN 0.322 8.347 8.230 0.022 0.217 0.453 302 Q N -4.121 115.677 119.800 -0.004 0.000 2.325 302 Q HA -0.284 4.064 4.340 0.014 0.000 0.211 302 Q C 0.842 176.841 176.000 -0.002 0.000 0.988 302 Q CA 2.195 57.997 55.803 -0.002 0.000 0.887 302 Q CB -0.395 28.333 28.738 -0.017 0.000 0.915 302 Q HN -0.478 7.785 8.270 -0.012 0.000 0.440 303 N N -0.034 118.652 118.700 -0.024 0.000 3.322 303 N HA 0.116 4.855 4.740 -0.002 0.000 0.290 303 N C -0.857 174.663 175.510 0.018 0.000 1.297 303 N CA -0.854 52.181 53.050 -0.024 0.000 1.167 303 N CB -1.178 37.239 38.487 -0.118 0.000 1.434 303 N HN -0.104 8.046 8.380 -0.035 0.210 0.526 304 K N 1.611 122.039 120.400 0.048 0.000 1.968 304 K HA -0.241 4.062 4.320 -0.029 0.000 0.222 304 K C 0.269 176.836 176.600 -0.055 0.000 1.043 304 K CA 2.953 59.235 56.287 -0.008 0.000 0.991 304 K CB 0.193 32.707 32.500 0.024 0.000 0.744 304 K HN -0.792 7.460 8.250 0.068 0.039 0.445 305 F N -3.141 116.835 119.950 0.043 0.000 2.543 305 F HA 0.129 4.930 4.527 0.055 -0.242 0.375 305 F C 0.404 176.224 175.800 0.033 0.000 1.075 305 F CA 1.167 59.194 58.000 0.043 0.000 1.225 305 F CB 0.167 39.189 39.000 0.036 0.000 1.099 305 F HN -0.415 8.137 8.300 0.419 0.000 0.561 306 I N 4.036 124.710 120.570 0.172 0.000 2.646 306 I HA 0.130 4.363 4.170 0.105 0.000 0.299 306 I C -1.312 174.896 176.117 0.152 0.000 1.036 306 I CA -1.519 59.856 61.300 0.126 0.000 1.074 306 I CB 3.773 41.831 38.000 0.096 0.000 1.258 306 I HN 0.231 8.523 8.210 0.136 0.000 0.430 307 D N 4.486 124.977 120.400 0.151 0.000 2.346 307 D HA -0.076 4.649 4.640 0.141 0.000 0.260 307 D C -1.615 174.809 176.300 0.207 0.000 1.252 307 D CA 0.859 54.950 54.000 0.152 0.000 0.895 307 D CB 0.686 41.552 40.800 0.111 0.000 1.097 307 D HN 0.135 8.581 8.370 0.127 0.000 0.489 308 F N 6.729 126.642 119.950 -0.062 0.000 2.611 308 F HA 0.318 4.678 4.527 -0.278 0.000 0.374 308 F C -0.375 175.381 175.800 -0.073 0.000 1.110 308 F CA -1.865 56.013 58.000 -0.204 0.000 1.090 308 F CB 2.945 41.743 39.000 -0.336 0.000 1.388 308 F HN -0.431 7.991 8.300 0.204 0.000 0.501 309 K N -1.032 118.698 120.400 -1.117 0.000 1.989 309 K HA -0.386 3.627 4.320 -0.511 0.000 0.230 309 K C 0.095 176.549 176.600 -0.245 0.000 0.947 309 K CA 2.657 58.554 56.287 -0.650 0.000 1.009 309 K CB -0.484 31.582 32.500 -0.723 0.000 0.725 309 K HN 0.122 6.629 8.250 -2.906 0.000 0.511 310 D N -6.851 113.462 120.400 -0.145 0.000 2.480 310 D HA 0.008 4.623 4.640 -0.042 0.000 0.243 310 D C -0.687 175.624 176.300 0.018 0.000 1.120 310 D CA 0.564 54.538 54.000 -0.044 0.000 0.835 310 D CB 0.965 41.743 40.800 -0.036 0.000 1.204 310 D HN -0.087 8.190 8.370 -0.155 0.000 0.513 311 R N 0.394 120.933 120.500 0.065 0.000 2.480 311 R HA 0.190 4.582 4.340 0.087 0.000 0.306 311 R C -0.566 175.840 176.300 0.176 0.000 0.958 311 R CA -1.344 54.824 56.100 0.113 0.000 0.861 311 R CB 1.841 32.212 30.300 0.117 0.000 1.171 311 R HN -0.459 7.849 8.270 0.063 0.000 0.445 312 K N 2.147 122.648 120.400 0.170 0.000 2.402 312 K HA -0.094 4.501 4.320 0.201 -0.155 0.265 312 K C 0.061 176.791 176.600 0.217 0.000 0.978 312 K CA 0.394 56.813 56.287 0.220 0.000 0.913 312 K CB 0.666 33.334 32.500 0.280 0.000 0.954 312 K HN 0.233 8.565 8.250 0.136 0.000 0.511 313 I N -5.467 115.196 120.570 0.155 0.000 2.447 313 I HA 0.525 4.958 4.170 0.039 -0.240 0.287 313 I C -1.098 174.947 176.117 -0.119 0.000 1.023 313 I CA -2.097 59.215 61.300 0.021 0.000 1.083 313 I CB 2.799 40.748 38.000 -0.085 0.000 1.245 313 I HN 0.158 8.468 8.210 0.167 0.000 0.434 314 E N 6.553 126.575 120.200 -0.297 0.000 2.003 314 E HA 0.132 3.701 4.350 -1.302 0.000 0.279 314 E C -0.158 176.237 176.600 -0.341 0.000 1.132 314 E CA -1.797 54.144 56.400 -0.765 0.000 0.888 314 E CB -0.974 28.233 29.700 -0.821 0.000 1.056 314 E HN 0.273 8.450 8.360 -0.150 0.092 0.399 315 I N 5.699 126.129 120.570 -0.234 0.000 2.696 315 I HA -0.199 3.946 4.170 -0.042 0.000 0.284 315 I C -0.016 176.087 176.117 -0.024 0.000 1.129 315 I CA -0.189 61.080 61.300 -0.051 0.000 1.410 315 I CB -0.383 37.655 38.000 0.063 0.000 1.399 315 I HN 0.100 8.024 8.210 -0.275 0.120 0.579 316 K N 5.009 125.447 120.400 0.063 0.000 2.551 316 K HA 0.215 4.569 4.320 0.058 0.000 0.269 316 K C -1.671 175.003 176.600 0.122 0.000 0.949 316 K CA -1.695 54.653 56.287 0.101 0.000 0.849 316 K CB 3.607 36.200 32.500 0.155 0.000 1.411 316 K HN 0.344 8.632 8.250 0.062 0.000 0.432 317 R N 1.520 122.073 120.500 0.088 0.000 2.698 317 R HA -0.196 4.196 4.340 0.087 0.000 0.266 317 R C 0.811 177.172 176.300 0.101 0.000 1.026 317 R CA 0.096 56.245 56.100 0.083 0.000 1.102 317 R CB -0.484 29.850 30.300 0.057 0.000 0.978 317 R HN 0.351 8.663 8.270 0.069 0.000 0.436 318 A N 0.890 123.776 122.820 0.111 0.000 2.032 318 A HA -0.263 4.234 4.320 0.202 -0.056 0.221 318 A C -0.290 177.332 177.584 0.063 0.000 1.165 318 A CA 2.536 54.654 52.037 0.133 0.000 0.645 318 A CB -0.048 19.034 19.000 0.136 0.000 0.807 318 A HN 0.326 8.538 8.150 0.102 0.000 0.453 319 E N -4.908 115.317 120.200 0.043 0.000 1.686 319 E HA 0.055 4.390 4.350 -0.026 0.000 0.242 319 E C -2.899 173.719 176.600 0.031 0.000 1.064 319 E CA -0.089 56.318 56.400 0.012 0.000 1.555 319 E CB 0.178 29.888 29.700 0.016 0.000 4.074 319 E HN 0.100 8.452 8.360 0.057 0.043 0.884 320 P HA -0.081 4.380 4.420 0.069 0.000 0.250 320 P C -0.202 177.156 177.300 0.097 0.000 1.161 320 P CA 0.581 63.727 63.100 0.078 0.000 0.863 320 P CB -0.145 31.613 31.700 0.097 0.000 0.827 321 R N 2.829 123.378 120.500 0.082 0.000 2.096 321 R HA -0.345 4.040 4.340 0.076 0.000 0.235 321 R C -0.215 176.185 176.300 0.166 0.000 1.127 321 R CA 1.731 57.883 56.100 0.088 0.000 0.968 321 R CB 0.050 30.381 30.300 0.052 0.000 0.861 321 R HN 0.256 8.562 8.270 0.060 0.000 0.440 322 H N 0.000 119.081 119.070 0.018 0.000 2.539 322 H HA 0.000 4.566 4.556 0.017 0.000 0.296 322 H CA 0.000 56.059 56.048 0.018 0.000 1.023 322 H CB 0.000 29.776 29.762 0.023 0.000 1.292 322 H HN 0.000 8.348 8.280 0.138 0.015 0.496