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 2kbw_1_A DATA FIRST_RESID 167 DATA SEQUENCE AEEEEDELYR QSLEIISRYL REQATGAKDT KPMGRSGATS RKALETLRRV DATA SEQUENCE GDGVQRNHET AFQGMLRKLD IKNEDDVKSL SRVMIHVFSD GVTNWGRIVT DATA SEQUENCE LISFGAFVAK HLKTINQESC IEPLAESITD VLVRTKRDWL VKQRGWDGFV DATA SEQUENCE EFFHVEDLEG 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 167 A HA 0.000 4.322 4.320 0.003 0.000 0.244 167 A C 0.000 177.586 177.584 0.003 0.000 1.274 167 A CA 0.000 52.039 52.037 0.003 0.000 0.836 167 A CB 0.000 19.001 19.000 0.002 0.000 0.831 168 E N 0.817 121.019 120.200 0.004 0.000 2.304 168 E HA 0.149 4.502 4.350 0.004 0.000 0.277 168 E C -1.153 175.451 176.600 0.006 0.000 0.898 168 E CA 0.030 56.433 56.400 0.004 0.000 0.764 168 E CB 2.021 31.723 29.700 0.003 0.000 1.216 168 E HN -0.092 8.270 8.360 0.004 0.000 0.419 169 E N 2.965 123.169 120.200 0.006 0.000 2.498 169 E HA -0.187 4.168 4.350 0.010 0.000 0.252 169 E C -0.420 176.186 176.600 0.009 0.000 1.025 169 E CA 1.368 57.773 56.400 0.008 0.000 0.938 169 E CB 0.155 29.858 29.700 0.006 0.000 0.947 169 E HN 0.508 8.871 8.360 0.005 0.000 0.478 170 E N 2.916 123.124 120.200 0.013 0.000 1.637 170 E HA -0.066 4.294 4.350 0.016 0.000 0.219 170 E C -0.165 176.451 176.600 0.026 0.000 1.053 170 E CA 0.239 56.649 56.400 0.017 0.000 1.275 170 E CB 0.594 30.302 29.700 0.014 0.000 4.322 170 E HN 0.201 8.570 8.360 0.014 0.000 0.847 171 E N 1.899 122.112 120.200 0.022 0.000 2.534 171 E HA -0.171 4.192 4.350 0.021 0.000 0.264 171 E C -1.131 175.495 176.600 0.042 0.000 0.981 171 E CA 1.312 57.727 56.400 0.025 0.000 0.948 171 E CB 0.608 30.318 29.700 0.017 0.000 0.934 171 E HN -0.011 8.359 8.360 0.016 0.000 0.459 172 D N 4.214 124.650 120.400 0.060 0.000 2.476 172 D HA 0.182 4.866 4.640 0.074 0.000 0.251 172 D C -0.512 175.853 176.300 0.109 0.000 1.291 172 D CA -0.313 53.741 54.000 0.090 0.000 0.939 172 D CB 1.681 42.555 40.800 0.123 0.000 1.221 172 D HN 0.148 8.548 8.370 0.049 0.000 0.567 173 E N 5.284 125.543 120.200 0.099 0.000 2.268 173 E HA -0.212 4.191 4.350 0.088 0.000 0.195 173 E C 1.611 178.315 176.600 0.173 0.000 0.995 173 E CA 2.265 58.732 56.400 0.112 0.000 0.836 173 E CB 0.315 30.075 29.700 0.100 0.000 0.763 173 E HN 0.506 8.917 8.360 0.085 0.000 0.491 174 L N -0.671 120.664 121.223 0.187 0.000 2.012 174 L HA -0.244 4.544 4.340 0.308 -0.264 0.210 174 L C 2.374 179.424 176.870 0.301 0.000 1.073 174 L CA 3.209 58.190 54.840 0.234 0.000 0.748 174 L CB -0.968 41.166 42.059 0.124 0.000 0.891 174 L HN -0.324 7.961 8.230 0.148 0.033 0.431 175 Y N -0.788 119.569 120.300 0.096 0.000 2.070 175 Y HA -0.372 4.229 4.550 0.085 0.000 0.279 175 Y C 2.119 178.079 175.900 0.100 0.000 1.134 175 Y CA 1.978 60.128 58.100 0.083 0.000 1.113 175 Y CB -0.680 37.806 38.460 0.044 0.000 0.981 175 Y HN -0.881 7.580 8.280 0.302 0.000 0.487 176 R N -3.005 117.618 120.500 0.204 0.000 2.096 176 R HA -0.487 3.827 4.340 -0.043 0.000 0.240 176 R C 2.649 179.029 176.300 0.133 0.000 1.139 176 R CA 2.328 58.461 56.100 0.055 0.000 0.952 176 R CB -1.521 28.771 30.300 -0.012 0.000 0.854 176 R HN -0.628 7.741 8.270 0.164 0.000 0.436 177 Q N -1.459 118.445 119.800 0.173 0.000 2.167 177 Q HA -0.234 4.159 4.340 0.089 0.000 0.202 177 Q C 2.480 178.598 176.000 0.196 0.000 0.970 177 Q CA 2.908 58.805 55.803 0.156 0.000 0.855 177 Q CB -0.476 28.370 28.738 0.181 0.000 0.911 177 Q HN 0.462 8.737 8.270 0.190 0.109 0.438 178 S N 2.298 118.205 115.700 0.346 0.000 2.345 178 S HA -0.267 4.484 4.470 0.467 0.000 0.219 178 S C 1.980 176.737 174.600 0.263 0.000 1.031 178 S CA 3.359 61.804 58.200 0.409 0.000 0.984 178 S CB 0.316 63.784 63.200 0.445 0.000 0.874 178 S HN -0.026 8.384 8.310 0.370 0.122 0.451 179 L N 1.306 122.690 121.223 0.268 0.000 2.083 179 L HA -0.086 4.367 4.340 0.188 0.000 0.209 179 L C 1.911 178.858 176.870 0.128 0.000 1.083 179 L CA 2.814 57.778 54.840 0.207 0.000 0.752 179 L CB -0.669 41.545 42.059 0.259 0.000 0.899 179 L HN 0.343 8.780 8.230 0.346 0.000 0.433 180 E N -0.197 120.065 120.200 0.104 0.000 2.031 180 E HA -0.372 4.006 4.350 0.048 0.000 0.193 180 E C 2.550 179.179 176.600 0.048 0.000 0.994 180 E CA 3.358 59.793 56.400 0.057 0.000 0.800 180 E CB -0.036 29.686 29.700 0.037 0.000 0.752 180 E HN -0.129 8.296 8.360 0.126 0.010 0.447 181 I N -0.169 120.425 120.570 0.039 0.000 2.113 181 I HA -0.483 3.687 4.170 -0.001 0.000 0.238 181 I C 2.185 178.366 176.117 0.107 0.000 1.070 181 I CA 3.835 65.146 61.300 0.018 0.000 1.332 181 I CB 0.082 38.020 38.000 -0.104 0.000 1.044 181 I HN -0.215 8.024 8.210 0.049 0.000 0.402 182 I N -1.012 119.626 120.570 0.113 0.000 2.151 182 I HA -0.609 3.632 4.170 0.118 0.000 0.243 182 I C 1.507 177.696 176.117 0.120 0.000 1.080 182 I CA 2.553 63.924 61.300 0.119 0.000 1.339 182 I CB -0.351 37.711 38.000 0.103 0.000 1.039 182 I HN 0.081 8.355 8.210 0.107 0.000 0.409 183 S N -0.225 115.532 115.700 0.096 0.000 2.343 183 S HA -0.460 4.049 4.470 0.065 0.000 0.219 183 S C 1.988 176.632 174.600 0.074 0.000 1.033 183 S CA 4.088 62.332 58.200 0.074 0.000 1.014 183 S CB -0.181 63.055 63.200 0.060 0.000 0.915 183 S HN -0.093 8.168 8.310 0.097 0.108 0.435 184 R N 0.520 121.059 120.500 0.064 0.000 2.152 184 R HA -0.330 4.022 4.340 0.021 0.000 0.232 184 R C 2.593 178.923 176.300 0.050 0.000 1.117 184 R CA 3.141 59.261 56.100 0.034 0.000 0.981 184 R CB -0.127 30.174 30.300 0.000 0.000 0.870 184 R HN -0.348 7.959 8.270 0.061 0.000 0.451 185 Y N 1.840 122.127 120.300 -0.022 0.000 2.109 185 Y HA -0.306 4.227 4.550 -0.028 0.000 0.281 185 Y C 1.690 177.576 175.900 -0.024 0.000 1.113 185 Y CA 3.210 61.295 58.100 -0.025 0.000 1.098 185 Y CB -0.084 38.361 38.460 -0.025 0.000 0.996 185 Y HN 0.149 8.408 8.280 0.203 0.144 0.485 186 L N -2.253 119.123 121.223 0.255 0.000 2.079 186 L HA -0.478 3.941 4.340 0.133 0.000 0.210 186 L C 2.564 179.479 176.870 0.075 0.000 1.081 186 L CA 3.962 58.874 54.840 0.121 0.000 0.752 186 L CB -0.486 41.596 42.059 0.038 0.000 0.896 186 L HN -0.001 8.361 8.230 0.220 0.000 0.433 187 R N -1.497 119.040 120.500 0.062 0.000 2.061 187 R HA -0.380 3.971 4.340 0.019 0.000 0.230 187 R C 2.329 178.638 176.300 0.014 0.000 1.140 187 R CA 3.755 59.872 56.100 0.028 0.000 0.940 187 R CB -0.318 29.994 30.300 0.021 0.000 0.839 187 R HN 0.067 8.369 8.270 0.078 0.015 0.429 188 E N -1.556 118.647 120.200 0.005 0.000 2.204 188 E HA -0.284 4.051 4.350 -0.024 0.000 0.194 188 E C 2.780 179.368 176.600 -0.019 0.000 0.989 188 E CA 2.666 59.051 56.400 -0.026 0.000 0.824 188 E CB -0.143 29.516 29.700 -0.068 0.000 0.756 188 E HN -0.324 7.932 8.360 0.012 0.111 0.477 189 Q N -1.294 118.518 119.800 0.021 0.000 2.212 189 Q HA -0.119 4.227 4.340 0.011 0.000 0.199 189 Q C 1.605 177.618 176.000 0.021 0.000 0.950 189 Q CA 1.618 57.448 55.803 0.045 0.000 0.863 189 Q CB 0.213 29.054 28.738 0.171 0.000 0.944 189 Q HN 0.233 8.411 8.270 0.057 0.126 0.465 190 A N -3.191 119.638 122.820 0.016 0.000 2.218 190 A HA -0.041 4.263 4.320 -0.027 0.000 0.209 190 A C 0.766 178.337 177.584 -0.021 0.000 1.168 190 A CA 1.616 53.645 52.037 -0.013 0.000 0.804 190 A CB -0.120 18.872 19.000 -0.013 0.000 0.834 190 A HN 0.128 8.186 8.150 0.033 0.112 0.482 191 T N -1.962 112.583 114.554 -0.015 0.000 3.023 191 T HA -0.070 4.267 4.350 -0.022 0.000 0.249 191 T C 1.311 175.997 174.700 -0.023 0.000 1.050 191 T CA 0.426 62.515 62.100 -0.019 0.000 1.088 191 T CB 0.475 69.334 68.868 -0.015 0.000 0.946 191 T HN -0.621 7.557 8.240 -0.008 0.057 0.480 192 G N 0.851 109.638 108.800 -0.022 0.000 2.205 192 G HA2 -0.433 3.514 3.960 -0.022 0.000 0.261 192 G HA3 -0.433 3.512 3.960 -0.025 0.000 0.261 192 G C -1.248 173.638 174.900 -0.024 0.000 0.980 192 G CA 0.210 45.296 45.100 -0.023 0.000 0.632 192 G HN -0.479 7.800 8.290 -0.019 0.000 0.533 193 A N -0.541 122.264 122.820 -0.024 0.000 2.274 193 A HA 0.107 4.413 4.320 -0.023 0.000 0.297 193 A C -0.977 176.589 177.584 -0.030 0.000 1.191 193 A CA -0.960 51.063 52.037 -0.024 0.000 0.889 193 A CB 1.370 20.357 19.000 -0.021 0.000 1.294 193 A HN -0.228 7.809 8.150 -0.023 0.099 0.506 194 K N -0.504 119.879 120.400 -0.029 0.000 2.502 194 K HA 0.082 4.531 4.320 -0.043 -0.154 0.254 194 K C -1.354 175.227 176.600 -0.031 0.000 0.947 194 K CA -0.830 55.436 56.287 -0.034 0.000 0.834 194 K CB 0.893 33.374 32.500 -0.032 0.000 1.112 194 K HN -0.039 8.197 8.250 -0.025 0.000 0.427 195 D N 5.833 126.212 120.400 -0.035 0.000 2.863 195 D HA 0.119 4.744 4.640 -0.025 0.000 0.323 195 D C -0.455 175.825 176.300 -0.033 0.000 1.286 195 D CA -1.010 52.973 54.000 -0.030 0.000 0.921 195 D CB -0.259 40.526 40.800 -0.026 0.000 1.024 195 D HN 0.301 8.811 8.370 -0.043 -0.165 0.505 196 T N -0.442 114.092 114.554 -0.033 0.000 3.471 196 T HA 0.113 4.441 4.350 -0.036 0.000 0.355 196 T C -0.339 174.346 174.700 -0.025 0.000 1.775 196 T CA -1.039 61.041 62.100 -0.033 0.000 1.305 196 T CB -1.799 67.047 68.868 -0.037 0.000 1.171 196 T HN -0.333 7.888 8.240 -0.031 0.000 0.776 197 K N 4.564 124.950 120.400 -0.022 0.000 2.877 197 K HA 0.443 4.752 4.320 -0.017 0.000 0.176 197 K C -0.819 175.772 176.600 -0.016 0.000 1.075 197 K CA -2.003 54.273 56.287 -0.018 0.000 0.939 197 K CB -0.818 31.672 32.500 -0.015 0.000 1.237 197 K HN -0.608 7.584 8.250 -0.023 0.044 0.607 198 P HA 0.012 4.424 4.420 -0.014 0.000 0.216 198 P C -0.276 177.017 177.300 -0.011 0.000 1.151 198 P CA -0.069 63.022 63.100 -0.014 0.000 0.863 198 P CB 0.599 32.289 31.700 -0.016 0.000 0.790 199 M N -3.929 115.665 119.600 -0.011 0.000 2.503 199 M HA -0.311 4.163 4.480 -0.009 0.000 0.199 199 M C -0.841 175.455 176.300 -0.007 0.000 0.466 199 M CA 0.677 55.972 55.300 -0.009 0.000 0.510 199 M CB -0.654 31.941 32.600 -0.008 0.000 1.858 199 M HN -0.025 8.257 8.290 -0.013 0.000 0.799 200 G N -2.822 105.974 108.800 -0.008 0.000 4.062 200 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.171 200 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.171 200 G C -0.493 174.404 174.900 -0.005 0.000 0.858 200 G CA -0.028 45.068 45.100 -0.005 0.000 0.924 200 G HN -0.233 8.021 8.290 -0.009 0.030 0.359 201 R N 0.122 120.618 120.500 -0.007 0.000 2.571 201 R HA 0.228 4.566 4.340 -0.004 0.000 0.259 201 R C -0.117 176.178 176.300 -0.009 0.000 1.226 201 R CA 0.584 56.680 56.100 -0.007 0.000 1.157 201 R CB 0.939 31.233 30.300 -0.010 0.000 1.220 201 R HN -0.233 8.032 8.270 -0.009 0.000 0.605 202 S N -1.007 114.687 115.700 -0.009 0.000 5.323 202 S HA -0.001 4.460 4.470 -0.015 0.000 0.152 202 S C -0.238 174.353 174.600 -0.014 0.000 1.116 202 S CA 0.155 58.348 58.200 -0.011 0.000 1.363 202 S CB 0.861 64.058 63.200 -0.005 0.000 1.891 202 S HN 0.281 8.586 8.310 -0.008 0.000 0.543 203 G N 4.745 113.540 108.800 -0.007 0.000 2.374 203 G HA2 -0.235 3.726 3.960 0.003 0.000 0.289 203 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.289 203 G C 0.796 175.689 174.900 -0.011 0.000 1.004 203 G CA -0.149 44.945 45.100 -0.009 0.000 1.292 203 G HN 0.125 8.414 8.290 -0.001 0.000 0.502 204 A N 1.017 123.840 122.820 0.005 0.000 1.859 204 A HA -0.396 3.925 4.320 0.001 0.000 0.217 204 A C 1.013 178.604 177.584 0.012 0.000 1.198 204 A CA 2.592 54.634 52.037 0.010 0.000 0.629 204 A CB -0.195 18.818 19.000 0.022 0.000 0.830 204 A HN 0.353 8.510 8.150 0.011 0.000 0.446 205 T N -0.872 113.700 114.554 0.030 0.000 2.778 205 T HA -0.440 3.951 4.350 0.069 0.000 0.269 205 T C 1.533 176.218 174.700 -0.025 0.000 1.050 205 T CA 4.309 66.436 62.100 0.045 0.000 1.137 205 T CB -0.620 68.307 68.868 0.099 0.000 0.860 205 T HN 0.163 8.426 8.240 0.039 0.000 0.468 206 S N 2.867 118.529 115.700 -0.064 0.000 2.355 206 S HA -0.300 4.040 4.470 -0.217 0.000 0.222 206 S C 1.951 176.499 174.600 -0.088 0.000 1.031 206 S CA 3.325 61.452 58.200 -0.123 0.000 0.993 206 S CB -0.510 62.630 63.200 -0.100 0.000 0.859 206 S HN -0.059 8.096 8.310 -0.036 0.134 0.453 207 R N 1.803 122.272 120.500 -0.052 0.000 2.070 207 R HA -0.310 3.995 4.340 -0.057 0.000 0.233 207 R C 2.361 178.646 176.300 -0.025 0.000 1.137 207 R CA 3.672 59.747 56.100 -0.042 0.000 0.945 207 R CB -0.050 30.233 30.300 -0.028 0.000 0.845 207 R HN 0.105 8.265 8.270 -0.040 0.086 0.430 208 K N -1.220 119.176 120.400 -0.006 0.000 2.002 208 K HA -0.221 4.106 4.320 0.011 0.000 0.209 208 K C 2.249 178.859 176.600 0.018 0.000 1.048 208 K CA 2.789 59.084 56.287 0.014 0.000 0.930 208 K CB -0.502 32.020 32.500 0.037 0.000 0.714 208 K HN -0.161 8.087 8.250 -0.003 0.000 0.438 209 A N -0.063 122.763 122.820 0.010 0.000 1.859 209 A HA -0.300 4.064 4.320 0.075 0.000 0.217 209 A C 2.015 179.612 177.584 0.022 0.000 1.198 209 A CA 3.115 55.163 52.037 0.017 0.000 0.629 209 A CB -0.710 18.217 19.000 -0.122 0.000 0.830 209 A HN 0.143 8.179 8.150 0.001 0.114 0.446 210 L N -1.629 119.589 121.223 -0.009 0.000 2.013 210 L HA -0.512 3.928 4.340 0.166 0.000 0.212 210 L C 2.050 178.956 176.870 0.060 0.000 1.073 210 L CA 3.626 58.492 54.840 0.043 0.000 0.753 210 L CB -0.083 41.934 42.059 -0.070 0.000 0.890 210 L HN 0.227 8.311 8.230 -0.059 0.111 0.432 211 E N -1.663 118.553 120.200 0.027 0.000 2.070 211 E HA -0.480 3.893 4.350 0.038 0.000 0.197 211 E C 2.378 179.029 176.600 0.084 0.000 1.004 211 E CA 3.696 60.124 56.400 0.046 0.000 0.805 211 E CB -0.149 29.572 29.700 0.035 0.000 0.744 211 E HN -0.094 8.269 8.360 0.005 0.000 0.451 212 T N 2.252 116.842 114.554 0.060 0.000 2.720 212 T HA -0.373 4.075 4.350 0.164 0.000 0.268 212 T C 1.646 176.303 174.700 -0.072 0.000 1.037 212 T CA 5.473 67.554 62.100 -0.031 0.000 1.144 212 T CB -0.175 68.516 68.868 -0.296 0.000 0.864 212 T HN -0.165 8.022 8.240 0.039 0.076 0.444 213 L N 0.973 122.243 121.223 0.079 0.000 2.131 213 L HA -0.462 3.971 4.340 0.154 0.000 0.210 213 L C 1.242 178.210 176.870 0.162 0.000 1.092 213 L CA 3.271 58.210 54.840 0.166 0.000 0.759 213 L CB -0.247 41.982 42.059 0.284 0.000 0.903 213 L HN 0.049 8.257 8.230 0.100 0.082 0.435 214 R N -2.362 118.230 120.500 0.152 0.000 2.066 214 R HA -0.323 4.119 4.340 0.170 0.000 0.232 214 R C 3.155 179.524 176.300 0.115 0.000 1.131 214 R CA 3.597 59.778 56.100 0.135 0.000 0.955 214 R CB -0.422 29.931 30.300 0.089 0.000 0.851 214 R HN 0.235 8.362 8.270 0.132 0.222 0.432 215 R N -0.169 120.402 120.500 0.117 0.000 2.061 215 R HA -0.172 4.254 4.340 0.143 0.000 0.230 215 R C 2.638 179.007 176.300 0.115 0.000 1.140 215 R CA 3.111 59.303 56.100 0.153 0.000 0.940 215 R CB -0.442 30.033 30.300 0.291 0.000 0.839 215 R HN -0.067 8.273 8.270 0.117 0.000 0.429 216 V N -1.487 118.419 119.914 -0.013 0.000 2.407 216 V HA -0.346 3.793 4.120 0.032 0.000 0.248 216 V C 2.032 178.174 176.094 0.081 0.000 1.055 216 V CA 4.079 66.360 62.300 -0.033 0.000 1.049 216 V CB -0.903 30.791 31.823 -0.215 0.000 0.662 216 V HN 0.224 8.343 8.190 -0.118 0.000 0.455 217 G N -0.364 108.491 108.800 0.092 0.000 2.453 217 G HA2 -0.325 3.712 3.960 0.128 0.000 0.215 217 G HA3 -0.325 3.830 3.960 0.107 -0.131 0.215 217 G C 0.933 175.913 174.900 0.134 0.000 1.201 217 G CA 2.234 47.404 45.100 0.116 0.000 0.784 217 G HN 0.163 8.373 8.290 0.075 0.125 0.545 218 D N 2.568 123.044 120.400 0.126 0.000 2.149 218 D HA -0.311 4.402 4.640 0.121 0.000 0.198 218 D C 2.514 178.902 176.300 0.147 0.000 0.990 218 D CA 3.764 57.840 54.000 0.126 0.000 0.839 218 D CB -0.158 40.708 40.800 0.110 0.000 0.948 218 D HN -0.246 8.085 8.370 0.122 0.112 0.460 219 G N 0.215 109.105 108.800 0.151 0.000 2.511 219 G HA2 -0.301 3.743 3.960 0.140 0.000 0.216 219 G HA3 -0.301 3.755 3.960 0.160 0.000 0.216 219 G C 1.459 176.484 174.900 0.208 0.000 1.218 219 G CA 2.156 47.352 45.100 0.161 0.000 0.788 219 G HN 0.016 8.381 8.290 0.140 0.010 0.560 220 V N 2.613 122.680 119.914 0.255 0.000 2.453 220 V HA -0.492 3.875 4.120 0.412 0.000 0.252 220 V C 2.744 179.132 176.094 0.491 0.000 1.068 220 V CA 3.296 65.813 62.300 0.361 0.000 1.070 220 V CB -0.964 31.052 31.823 0.323 0.000 0.664 220 V HN -0.018 8.302 8.190 0.217 0.000 0.461 221 Q N -1.104 118.960 119.800 0.439 0.000 2.167 221 Q HA -0.323 4.412 4.340 0.657 0.000 0.202 221 Q C 1.977 178.143 176.000 0.277 0.000 0.970 221 Q CA 3.073 59.109 55.803 0.388 0.000 0.855 221 Q CB -0.172 28.661 28.738 0.158 0.000 0.911 221 Q HN -0.093 8.269 8.270 0.314 0.097 0.438 222 R N -4.209 116.412 120.500 0.201 0.000 2.112 222 R HA -0.064 4.355 4.340 0.132 0.000 0.216 222 R C 1.917 178.275 176.300 0.095 0.000 1.080 222 R CA 0.889 57.070 56.100 0.135 0.000 0.996 222 R CB 0.284 30.649 30.300 0.108 0.000 0.902 222 R HN -0.323 7.942 8.270 0.202 0.126 0.449 223 N N -2.037 116.719 118.700 0.094 0.000 2.220 223 N HA -0.031 4.688 4.740 -0.035 0.000 0.182 223 N C 1.436 176.868 175.510 -0.129 0.000 1.023 223 N CA 2.364 55.402 53.050 -0.020 0.000 0.856 223 N CB 0.705 39.179 38.487 -0.022 0.000 0.997 223 N HN 0.463 8.813 8.380 0.148 0.118 0.429 224 H N -0.634 118.428 119.070 -0.014 0.000 2.524 224 H HA 0.142 4.614 4.556 -0.139 0.000 0.280 224 H C 1.308 176.532 175.328 -0.174 0.000 1.018 224 H CA 0.076 56.031 56.048 -0.155 0.000 1.165 224 H CB 0.135 29.711 29.762 -0.310 0.000 1.411 224 H HN 0.134 8.421 8.280 0.220 0.125 0.569 225 E N 0.571 120.832 120.200 0.103 0.000 2.208 225 E HA -0.429 4.141 4.350 0.340 -0.016 0.202 225 E C 1.754 178.364 176.600 0.016 0.000 1.014 225 E CA 3.994 60.481 56.400 0.146 0.000 0.819 225 E CB -0.262 29.515 29.700 0.129 0.000 0.735 225 E HN 0.189 8.533 8.360 0.114 0.084 0.469 226 T N 0.469 115.000 114.554 -0.037 0.000 2.821 226 T HA -0.338 3.997 4.350 -0.027 0.000 0.267 226 T C 1.547 176.184 174.700 -0.106 0.000 1.046 226 T CA 4.090 66.156 62.100 -0.056 0.000 1.139 226 T CB -0.771 68.061 68.868 -0.060 0.000 0.871 226 T HN -0.089 8.089 8.240 -0.042 0.037 0.454 227 A N 1.785 124.493 122.820 -0.188 0.000 1.898 227 A HA -0.167 4.040 4.320 -0.190 0.000 0.216 227 A C 1.810 179.215 177.584 -0.298 0.000 1.181 227 A CA 2.845 54.717 52.037 -0.275 0.000 0.620 227 A CB -0.926 17.845 19.000 -0.382 0.000 0.819 227 A HN 0.335 8.243 8.150 -0.186 0.131 0.442 228 F N -0.951 118.867 119.950 -0.220 0.000 2.075 228 F HA -0.273 4.084 4.527 -0.284 0.000 0.297 228 F C 2.411 177.955 175.800 -0.427 0.000 1.113 228 F CA 2.554 60.299 58.000 -0.425 0.000 1.218 228 F CB -1.074 37.439 39.000 -0.812 0.000 0.984 228 F HN -0.616 7.388 8.300 -0.493 0.000 0.472 229 Q N -1.507 118.200 119.800 -0.154 0.000 2.061 229 Q HA -0.364 3.988 4.340 0.020 0.000 0.204 229 Q C 2.887 178.885 176.000 -0.003 0.000 0.984 229 Q CA 3.419 59.203 55.803 -0.030 0.000 0.846 229 Q CB -0.539 28.220 28.738 0.036 0.000 0.902 229 Q HN 0.100 8.297 8.270 -0.120 0.000 0.421 230 G N -1.401 107.377 108.800 -0.036 0.000 2.459 230 G HA2 -0.376 3.575 3.960 -0.015 0.000 0.217 230 G HA3 -0.376 3.550 3.960 -0.057 0.000 0.217 230 G C 1.368 176.247 174.900 -0.036 0.000 1.183 230 G CA 2.032 47.111 45.100 -0.036 0.000 0.776 230 G HN 0.010 8.264 8.290 -0.059 0.000 0.552 231 M N 2.019 121.583 119.600 -0.059 0.000 2.108 231 M HA -0.403 4.027 4.480 -0.084 0.000 0.261 231 M C 2.107 178.414 176.300 0.012 0.000 1.066 231 M CA 3.919 59.183 55.300 -0.060 0.000 1.107 231 M CB 0.004 32.533 32.600 -0.118 0.000 1.356 231 M HN -0.205 8.034 8.290 -0.085 0.000 0.406 232 L N -0.362 120.899 121.223 0.063 0.000 2.056 232 L HA -0.387 4.029 4.340 0.128 0.000 0.207 232 L C 1.613 178.519 176.870 0.060 0.000 1.078 232 L CA 3.805 58.704 54.840 0.099 0.000 0.749 232 L CB -0.298 41.847 42.059 0.144 0.000 0.901 232 L HN 0.168 8.427 8.230 0.049 0.000 0.433 233 R N -1.087 119.442 120.500 0.048 0.000 2.083 233 R HA -0.391 3.984 4.340 0.059 0.000 0.237 233 R C 2.287 178.606 176.300 0.031 0.000 1.137 233 R CA 3.407 59.534 56.100 0.045 0.000 0.951 233 R CB -0.111 30.211 30.300 0.037 0.000 0.851 233 R HN 0.302 8.490 8.270 0.044 0.108 0.434 234 K N -2.515 117.893 120.400 0.014 0.000 2.062 234 K HA -0.181 4.143 4.320 0.006 0.000 0.205 234 K C 1.853 178.462 176.600 0.014 0.000 1.051 234 K CA 2.388 58.678 56.287 0.004 0.000 0.941 234 K CB 0.450 32.939 32.500 -0.019 0.000 0.719 234 K HN -0.438 7.816 8.250 0.007 0.000 0.440 235 L N -2.193 119.044 121.223 0.023 0.000 1.932 235 L HA -0.275 4.083 4.340 0.030 0.000 0.217 235 L C 0.257 177.158 176.870 0.052 0.000 1.077 235 L CA 2.662 57.527 54.840 0.042 0.000 0.765 235 L CB 0.478 42.583 42.059 0.077 0.000 0.888 235 L HN 0.047 8.174 8.230 0.020 0.114 0.433 236 D N -2.386 118.051 120.400 0.062 0.000 5.070 236 D HA -0.331 4.351 4.640 0.070 0.000 0.239 236 D C -1.825 174.512 176.300 0.062 0.000 1.194 236 D CA 1.275 55.312 54.000 0.062 0.000 1.284 236 D CB 0.002 40.832 40.800 0.051 0.000 0.729 236 D HN -0.205 8.110 8.370 0.068 0.096 0.365 237 I N 3.607 124.218 120.570 0.069 0.000 2.769 237 I HA 0.159 4.362 4.170 0.055 0.000 0.298 237 I C -1.221 174.929 176.117 0.055 0.000 1.128 237 I CA -0.786 60.551 61.300 0.062 0.000 1.031 237 I CB 3.061 41.104 38.000 0.072 0.000 1.235 237 I HN -0.001 8.254 8.210 0.075 0.000 0.423 238 K N 2.378 122.804 120.400 0.044 0.000 2.585 238 K HA 0.115 4.458 4.320 0.038 0.000 0.210 238 K C -1.944 174.674 176.600 0.030 0.000 1.294 238 K CA -0.389 55.920 56.287 0.037 0.000 1.025 238 K CB 1.956 34.476 32.500 0.033 0.000 1.076 238 K HN 0.367 8.643 8.250 0.043 0.000 0.613 239 N N -3.588 115.131 118.700 0.031 0.000 2.610 239 N HA 0.208 4.962 4.740 0.023 0.000 0.264 239 N C 0.158 175.685 175.510 0.029 0.000 1.348 239 N CA -0.915 52.151 53.050 0.027 0.000 0.819 239 N CB 2.849 41.350 38.487 0.024 0.000 1.521 239 N HN -0.641 7.760 8.380 0.036 0.000 0.497 240 E N 0.838 121.053 120.200 0.026 0.000 2.265 240 E HA -0.284 4.084 4.350 0.029 0.000 0.196 240 E C 0.988 177.606 176.600 0.029 0.000 0.996 240 E CA 2.581 58.998 56.400 0.027 0.000 0.832 240 E CB -0.395 29.318 29.700 0.023 0.000 0.756 240 E HN 0.559 8.932 8.360 0.022 0.000 0.491 241 D N 1.023 121.439 120.400 0.028 0.000 2.126 241 D HA -0.295 4.360 4.640 0.025 0.000 0.190 241 D C 1.862 178.182 176.300 0.034 0.000 1.001 241 D CA 3.693 57.710 54.000 0.028 0.000 0.841 241 D CB -0.459 40.356 40.800 0.025 0.000 0.949 241 D HN 0.155 8.497 8.370 0.026 0.044 0.446 242 D N -0.999 119.424 120.400 0.038 0.000 2.265 242 D HA -0.229 4.437 4.640 0.044 0.000 0.208 242 D C 2.132 178.465 176.300 0.055 0.000 0.977 242 D CA 2.566 56.594 54.000 0.047 0.000 0.871 242 D CB -0.076 40.755 40.800 0.052 0.000 0.925 242 D HN -0.620 7.772 8.370 0.037 0.000 0.485 243 V N 0.011 119.955 119.914 0.050 0.000 2.313 243 V HA -0.555 3.603 4.120 0.064 0.000 0.253 243 V C 2.038 178.165 176.094 0.056 0.000 1.070 243 V CA 4.086 66.418 62.300 0.054 0.000 1.057 243 V CB -0.728 31.120 31.823 0.042 0.000 0.653 243 V HN 0.127 8.158 8.190 0.044 0.186 0.450 244 K N -1.916 118.512 120.400 0.046 0.000 2.147 244 K HA -0.265 4.081 4.320 0.043 0.000 0.205 244 K C 2.720 179.351 176.600 0.053 0.000 1.049 244 K CA 2.907 59.220 56.287 0.044 0.000 0.936 244 K CB -0.954 31.566 32.500 0.034 0.000 0.722 244 K HN -0.486 7.782 8.250 0.041 0.006 0.446 245 S N 1.124 116.858 115.700 0.056 0.000 2.371 245 S HA -0.246 4.260 4.470 0.060 0.000 0.224 245 S C 1.808 176.456 174.600 0.081 0.000 1.029 245 S CA 3.125 61.362 58.200 0.062 0.000 0.978 245 S CB -0.201 63.032 63.200 0.054 0.000 0.833 245 S HN -0.198 7.997 8.310 0.053 0.147 0.466 246 L N 1.735 123.015 121.223 0.095 0.000 2.017 246 L HA -0.429 3.994 4.340 0.139 0.000 0.208 246 L C 1.411 178.363 176.870 0.138 0.000 1.073 246 L CA 3.409 58.331 54.840 0.135 0.000 0.745 246 L CB -0.045 42.110 42.059 0.159 0.000 0.894 246 L HN 0.354 8.455 8.230 0.085 0.180 0.432 247 S N -0.593 115.172 115.700 0.109 0.000 2.365 247 S HA -0.410 4.129 4.470 0.116 0.000 0.225 247 S C 2.119 176.781 174.600 0.102 0.000 1.039 247 S CA 3.568 61.828 58.200 0.099 0.000 1.033 247 S CB -0.275 62.964 63.200 0.065 0.000 0.887 247 S HN 0.326 8.582 8.310 0.092 0.110 0.447 248 R N 0.677 121.231 120.500 0.089 0.000 2.091 248 R HA -0.354 4.024 4.340 0.063 0.000 0.238 248 R C 2.426 178.813 176.300 0.145 0.000 1.136 248 R CA 3.250 59.407 56.100 0.094 0.000 0.959 248 R CB -0.232 30.123 30.300 0.093 0.000 0.856 248 R HN -0.395 7.848 8.270 0.081 0.076 0.437 249 V N 0.257 120.249 119.914 0.130 0.000 2.233 249 V HA -0.531 3.652 4.120 0.105 0.000 0.247 249 V C 1.920 178.084 176.094 0.117 0.000 1.050 249 V CA 3.981 66.342 62.300 0.101 0.000 1.010 249 V CB -0.703 31.140 31.823 0.034 0.000 0.637 249 V HN -0.154 8.005 8.190 0.113 0.099 0.444 250 M N -1.004 118.692 119.600 0.160 0.000 2.110 250 M HA -0.555 4.031 4.480 0.175 0.000 0.257 250 M C 2.437 178.929 176.300 0.320 0.000 1.071 250 M CA 4.313 59.761 55.300 0.246 0.000 1.096 250 M CB -0.308 32.482 32.600 0.316 0.000 1.300 250 M HN -0.379 8.013 8.290 0.169 0.000 0.411 251 I N -1.190 119.528 120.570 0.247 0.000 2.194 251 I HA -0.651 3.685 4.170 0.277 0.000 0.246 251 I C 1.948 178.159 176.117 0.157 0.000 1.093 251 I CA 4.809 66.228 61.300 0.199 0.000 1.355 251 I CB -0.502 37.542 38.000 0.072 0.000 1.046 251 I HN -0.083 8.241 8.210 0.189 0.000 0.413 252 H N -0.437 118.668 119.070 0.058 0.000 2.421 252 H HA -0.253 4.311 4.556 0.014 0.000 0.298 252 H C 2.021 177.328 175.328 -0.036 0.000 1.087 252 H CA 3.790 59.842 56.048 0.007 0.000 1.330 252 H CB 0.261 30.014 29.762 -0.016 0.000 1.388 252 H HN 0.070 8.281 8.280 0.201 0.189 0.526 253 V N -4.310 115.636 119.914 0.053 0.000 2.535 253 V HA -0.209 3.843 4.120 -0.112 0.000 0.246 253 V C 1.050 177.013 176.094 -0.219 0.000 1.045 253 V CA 3.145 65.349 62.300 -0.161 0.000 1.058 253 V CB -0.041 31.570 31.823 -0.352 0.000 0.689 253 V HN -0.332 7.762 8.190 0.080 0.144 0.461 254 F N -0.226 119.726 119.950 0.003 0.000 2.615 254 F HA 0.104 4.611 4.527 -0.032 0.000 0.297 254 F C 2.279 178.077 175.800 -0.002 0.000 1.124 254 F CA 2.340 60.334 58.000 -0.011 0.000 1.451 254 F CB -0.643 38.354 39.000 -0.006 0.000 1.103 254 F HN 0.109 8.401 8.300 0.120 0.080 0.569 255 S N -0.260 115.531 115.700 0.151 0.000 2.440 255 S HA -0.314 4.204 4.470 0.079 0.000 0.240 255 S C 0.875 175.513 174.600 0.063 0.000 1.014 255 S CA 3.031 61.280 58.200 0.082 0.000 0.980 255 S CB -0.292 62.928 63.200 0.034 0.000 0.775 255 S HN 0.024 8.380 8.310 0.145 0.041 0.499 256 D N -1.242 119.187 120.400 0.048 0.000 2.097 256 D HA -0.086 4.566 4.640 0.020 0.000 0.197 256 D C 1.248 177.568 176.300 0.033 0.000 0.984 256 D CA 0.379 54.391 54.000 0.021 0.000 0.826 256 D CB -0.059 40.730 40.800 -0.019 0.000 0.973 256 D HN -0.565 7.782 8.370 0.041 0.048 0.460 257 G N -2.228 106.606 108.800 0.056 0.000 2.205 257 G HA2 -0.268 3.782 3.960 0.150 0.000 0.180 257 G HA3 -0.268 3.738 3.960 0.077 0.000 0.180 257 G C -0.863 174.039 174.900 0.002 0.000 1.004 257 G CA -0.402 44.748 45.100 0.083 0.000 0.670 257 G HN -0.425 7.904 8.290 0.065 0.000 0.496 258 V N 4.256 124.133 119.914 -0.062 0.000 2.465 258 V HA 0.192 4.173 4.120 -0.231 0.000 0.279 258 V C -1.486 174.470 176.094 -0.229 0.000 1.045 258 V CA -0.085 62.109 62.300 -0.176 0.000 0.938 258 V CB 0.213 31.942 31.823 -0.157 0.000 0.986 258 V HN -0.249 8.271 8.190 -0.038 -0.353 0.467 259 T N 4.907 119.192 114.554 -0.449 0.000 2.933 259 T HA 0.245 4.440 4.350 -0.258 0.000 0.305 259 T C -1.870 172.466 174.700 -0.606 0.000 1.092 259 T CA -1.380 60.420 62.100 -0.501 0.000 1.008 259 T CB 1.983 70.383 68.868 -0.780 0.000 1.102 259 T HN 0.163 8.071 8.240 -0.554 0.000 0.469 260 N N 2.682 121.078 118.700 -0.507 0.000 3.501 260 N HA -0.044 4.105 4.740 -0.986 0.000 0.235 260 N C -0.657 174.550 175.510 -0.505 0.000 1.442 260 N CA -0.811 51.863 53.050 -0.627 0.000 0.872 260 N CB 0.502 38.772 38.487 -0.362 0.000 1.414 260 N HN -0.118 8.040 8.380 -0.369 0.000 0.485 261 W N -0.347 120.755 121.300 -0.330 0.000 2.342 261 W HA -0.214 4.110 4.660 -0.561 0.000 0.297 261 W C 2.034 178.386 176.519 -0.278 0.000 1.213 261 W CA 3.104 60.196 57.345 -0.421 0.000 1.251 261 W CB -0.315 28.908 29.460 -0.396 0.000 1.136 261 W HN 0.655 8.519 8.180 -0.527 0.000 0.526 262 G N -0.890 107.948 108.800 0.063 0.000 2.459 262 G HA2 -0.310 3.675 3.960 0.042 0.000 0.217 262 G HA3 -0.310 3.651 3.960 0.002 0.000 0.217 262 G C 1.336 176.198 174.900 -0.065 0.000 1.183 262 G CA 1.889 46.994 45.100 0.008 0.000 0.776 262 G HN 0.400 8.742 8.290 0.114 0.016 0.552 263 R N 1.890 122.322 120.500 -0.114 0.000 2.070 263 R HA -0.343 3.906 4.340 -0.153 0.000 0.232 263 R C 2.242 178.505 176.300 -0.062 0.000 1.138 263 R CA 3.280 59.299 56.100 -0.135 0.000 0.936 263 R CB -0.167 30.020 30.300 -0.190 0.000 0.839 263 R HN -0.616 7.865 8.270 -0.133 -0.290 0.429 264 I N 0.165 120.700 120.570 -0.057 0.000 2.087 264 I HA -0.558 3.667 4.170 0.093 0.000 0.240 264 I C 1.999 178.124 176.117 0.013 0.000 1.054 264 I CA 4.334 65.626 61.300 -0.014 0.000 1.311 264 I CB -0.262 37.649 38.000 -0.148 0.000 1.024 264 I HN -0.322 7.816 8.210 -0.120 0.000 0.402 265 V N -1.138 118.760 119.914 -0.026 0.000 2.287 265 V HA -0.534 3.629 4.120 0.072 0.000 0.248 265 V C 2.355 178.503 176.094 0.090 0.000 1.053 265 V CA 4.843 67.170 62.300 0.046 0.000 1.027 265 V CB -0.909 30.955 31.823 0.069 0.000 0.646 265 V HN -0.052 8.082 8.190 -0.094 0.000 0.447 266 T N 2.579 117.168 114.554 0.058 0.000 2.684 266 T HA -0.410 4.018 4.350 0.130 0.000 0.267 266 T C 1.796 176.630 174.700 0.223 0.000 1.036 266 T CA 5.696 67.846 62.100 0.083 0.000 1.148 266 T CB -0.242 68.585 68.868 -0.069 0.000 0.863 266 T HN -0.194 8.051 8.240 0.009 0.000 0.436 267 L N 1.180 122.517 121.223 0.191 0.000 1.961 267 L HA -0.535 4.171 4.340 0.609 0.000 0.210 267 L C 1.733 178.779 176.870 0.294 0.000 1.072 267 L CA 3.867 58.931 54.840 0.374 0.000 0.749 267 L CB -0.212 42.008 42.059 0.269 0.000 0.889 267 L HN 0.314 8.494 8.230 0.096 0.108 0.432 268 I N -1.585 119.060 120.570 0.125 0.000 2.185 268 I HA -0.739 3.396 4.170 -0.059 0.000 0.246 268 I C 2.098 178.169 176.117 -0.076 0.000 1.088 268 I CA 4.401 65.696 61.300 -0.009 0.000 1.347 268 I CB -0.540 37.461 38.000 0.003 0.000 1.041 268 I HN 0.314 8.602 8.210 0.130 0.000 0.415 269 S N 0.235 115.958 115.700 0.039 0.000 2.354 269 S HA -0.362 4.038 4.470 -0.117 0.000 0.219 269 S C 2.134 176.669 174.600 -0.109 0.000 1.035 269 S CA 4.015 62.208 58.200 -0.012 0.000 1.037 269 S CB -0.174 63.155 63.200 0.215 0.000 0.956 269 S HN 0.124 8.390 8.310 0.117 0.113 0.428 270 F N 1.137 121.188 119.950 0.169 0.000 2.120 270 F HA -0.376 4.153 4.527 0.002 0.000 0.300 270 F C 1.395 177.255 175.800 0.100 0.000 1.095 270 F CA 2.498 60.620 58.000 0.204 0.000 1.249 270 F CB -0.743 38.469 39.000 0.353 0.000 0.995 270 F HN 0.001 8.687 8.300 0.644 0.000 0.480 271 G N -0.941 107.215 108.800 -1.074 0.000 2.480 271 G HA2 -0.546 2.588 3.960 -1.378 0.000 0.216 271 G HA3 -0.546 2.976 3.960 -0.731 0.000 0.216 271 G C 0.539 175.201 174.900 -0.398 0.000 1.200 271 G CA 1.849 46.371 45.100 -0.962 0.000 0.782 271 G HN 0.313 8.090 8.290 -0.719 0.081 0.554 272 A N 2.299 124.956 122.820 -0.271 0.000 1.892 272 A HA -0.412 3.823 4.320 -0.141 0.000 0.218 272 A C 1.220 178.750 177.584 -0.091 0.000 1.188 272 A CA 3.056 54.996 52.037 -0.162 0.000 0.631 272 A CB -0.426 18.469 19.000 -0.176 0.000 0.822 272 A HN -0.051 7.925 8.150 -0.290 0.000 0.447 273 F N 0.104 119.907 119.950 -0.245 0.000 2.043 273 F HA -0.477 3.980 4.527 -0.117 0.000 0.297 273 F C 1.830 177.596 175.800 -0.057 0.000 1.118 273 F CA 3.970 61.865 58.000 -0.175 0.000 1.202 273 F CB 0.204 39.005 39.000 -0.331 0.000 0.965 273 F HN -0.236 8.023 8.300 -0.068 0.000 0.482 274 V N -1.504 118.494 119.914 0.139 0.000 2.324 274 V HA -0.619 3.525 4.120 0.039 0.000 0.250 274 V C 2.111 178.190 176.094 -0.025 0.000 1.060 274 V CA 4.558 66.894 62.300 0.061 0.000 1.042 274 V CB -0.924 30.967 31.823 0.113 0.000 0.650 274 V HN -0.067 8.258 8.190 0.225 0.000 0.450 275 A N 0.051 122.834 122.820 -0.062 0.000 1.877 275 A HA -0.439 3.863 4.320 -0.031 0.000 0.216 275 A C 1.849 179.399 177.584 -0.057 0.000 1.186 275 A CA 3.376 55.381 52.037 -0.052 0.000 0.620 275 A CB -0.645 18.319 19.000 -0.061 0.000 0.822 275 A HN 0.236 8.243 8.150 -0.088 0.090 0.443 276 K N -2.108 118.232 120.400 -0.101 0.000 2.020 276 K HA -0.419 3.846 4.320 -0.092 0.000 0.212 276 K C 2.430 178.951 176.600 -0.131 0.000 1.050 276 K CA 2.975 59.184 56.287 -0.129 0.000 0.929 276 K CB -1.071 31.307 32.500 -0.203 0.000 0.714 276 K HN 0.180 8.171 8.250 -0.119 0.187 0.443 277 H N 0.207 119.101 119.070 -0.293 0.000 2.352 277 H HA -0.181 4.250 4.556 -0.208 0.000 0.299 277 H C 2.737 178.000 175.328 -0.107 0.000 1.097 277 H CA 3.507 59.428 56.048 -0.212 0.000 1.311 277 H CB 0.359 29.996 29.762 -0.210 0.000 1.377 277 H HN -0.368 7.860 8.280 -0.087 0.000 0.504 278 L N -1.071 120.175 121.223 0.039 0.000 2.043 278 L HA -0.457 3.903 4.340 0.034 0.000 0.212 278 L C 2.356 179.220 176.870 -0.011 0.000 1.075 278 L CA 3.331 58.181 54.840 0.017 0.000 0.752 278 L CB -0.399 41.667 42.059 0.011 0.000 0.891 278 L HN 0.304 8.471 8.230 0.037 0.085 0.432 279 K N -1.477 118.904 120.400 -0.032 0.000 2.057 279 K HA -0.240 4.065 4.320 -0.026 0.000 0.206 279 K C 3.038 179.605 176.600 -0.054 0.000 1.050 279 K CA 2.930 59.194 56.287 -0.039 0.000 0.935 279 K CB -0.360 32.114 32.500 -0.044 0.000 0.715 279 K HN 0.040 8.186 8.250 -0.037 0.082 0.439 280 T N -0.352 114.148 114.554 -0.089 0.000 2.803 280 T HA -0.264 4.028 4.350 -0.095 0.000 0.269 280 T C 1.531 176.186 174.700 -0.076 0.000 1.052 280 T CA 3.537 65.571 62.100 -0.111 0.000 1.136 280 T CB -0.006 68.735 68.868 -0.211 0.000 0.864 280 T HN -0.078 8.028 8.240 -0.106 0.071 0.467 281 I N -5.103 115.438 120.570 -0.050 0.000 3.864 281 I HA 0.192 4.347 4.170 -0.026 0.000 0.326 281 I C -0.895 175.215 176.117 -0.012 0.000 1.444 281 I CA -0.944 60.343 61.300 -0.022 0.000 1.195 281 I CB -0.675 37.328 38.000 0.004 0.000 1.124 281 I HN -0.368 7.680 8.210 -0.046 0.134 0.407 282 N N 1.387 120.076 118.700 -0.019 0.000 2.667 282 N HA -0.396 4.389 4.740 -0.016 -0.055 0.263 282 N C -1.681 173.826 175.510 -0.005 0.000 1.038 282 N CA 1.734 54.776 53.050 -0.012 0.000 0.749 282 N CB -1.339 37.142 38.487 -0.010 0.000 0.892 282 N HN -0.181 7.999 8.380 -0.030 0.183 0.546 283 Q N -2.334 117.464 119.800 -0.004 0.000 3.557 283 Q HA 0.236 4.579 4.340 0.004 0.000 0.264 283 Q C -0.269 175.732 176.000 0.002 0.000 0.850 283 Q CA -0.878 54.927 55.803 0.003 0.000 0.833 283 Q CB 0.877 29.621 28.738 0.011 0.000 1.505 283 Q HN -0.304 7.960 8.270 -0.010 0.000 0.402 284 E N -0.112 120.088 120.200 -0.001 0.000 2.216 284 E HA -0.265 4.083 4.350 -0.003 0.000 0.192 284 E C 1.177 177.779 176.600 0.004 0.000 0.988 284 E CA 2.285 58.684 56.400 -0.001 0.000 0.834 284 E CB -1.018 28.680 29.700 -0.003 0.000 0.772 284 E HN 0.252 8.611 8.360 -0.002 0.000 0.479 285 S N -0.740 114.964 115.700 0.006 0.000 2.440 285 S HA -0.267 4.208 4.470 0.009 0.000 0.238 285 S C 0.660 175.267 174.600 0.012 0.000 1.010 285 S CA 2.402 60.608 58.200 0.009 0.000 0.972 285 S CB -0.968 62.237 63.200 0.009 0.000 0.774 285 S HN 0.171 8.460 8.310 0.005 0.024 0.501 286 C N 0.453 119.760 119.300 0.012 0.000 2.673 286 C HA 0.151 4.621 4.460 0.018 0.000 0.274 286 C C 0.494 175.490 174.990 0.011 0.000 1.276 286 C CA -1.234 57.793 59.018 0.015 0.000 1.701 286 C CB -0.258 27.494 27.740 0.019 0.000 1.836 286 C HN -0.587 7.600 8.230 0.010 0.049 0.596 287 I N 0.859 121.433 120.570 0.007 0.000 2.703 287 I HA -0.395 3.772 4.170 -0.006 0.000 0.259 287 I C 0.895 177.016 176.117 0.008 0.000 1.151 287 I CA 3.025 64.326 61.300 0.002 0.000 1.470 287 I CB -0.121 37.880 38.000 0.001 0.000 1.112 287 I HN 0.200 8.214 8.210 0.007 0.200 0.437 288 E N 0.800 121.009 120.200 0.014 0.000 2.038 288 E HA -0.314 4.050 4.350 0.023 0.000 0.195 288 E C -0.301 176.312 176.600 0.022 0.000 1.000 288 E CA 5.761 62.173 56.400 0.020 0.000 0.803 288 E CB -2.156 27.556 29.700 0.021 0.000 0.750 288 E HN 0.117 8.484 8.360 0.013 0.000 0.448 289 P HA -0.165 4.432 4.420 0.027 -0.161 0.218 289 P C 1.194 178.506 177.300 0.020 0.000 1.149 289 P CA 2.910 66.024 63.100 0.024 0.000 0.817 289 P CB -0.319 31.397 31.700 0.026 0.000 0.785 290 L N -1.338 119.889 121.223 0.007 0.000 1.955 290 L HA -0.432 3.898 4.340 -0.015 0.000 0.213 290 L C 2.162 179.023 176.870 -0.015 0.000 1.072 290 L CA 3.577 58.407 54.840 -0.016 0.000 0.755 290 L CB -0.907 41.128 42.059 -0.039 0.000 0.888 290 L HN -0.815 7.303 8.230 0.008 0.117 0.432 291 A N -1.585 121.233 122.820 -0.002 0.000 1.865 291 A HA -0.419 3.903 4.320 0.002 0.000 0.217 291 A C 1.702 179.306 177.584 0.033 0.000 1.191 291 A CA 3.550 55.596 52.037 0.015 0.000 0.623 291 A CB -0.605 18.414 19.000 0.033 0.000 0.826 291 A HN 0.076 8.226 8.150 0.001 0.000 0.444 292 E N -2.493 117.731 120.200 0.039 0.000 2.085 292 E HA -0.447 3.941 4.350 0.064 0.000 0.194 292 E C 2.356 178.971 176.600 0.025 0.000 0.994 292 E CA 2.712 59.139 56.400 0.046 0.000 0.801 292 E CB -0.519 29.211 29.700 0.049 0.000 0.743 292 E HN 0.008 8.389 8.360 0.035 0.000 0.453 293 S N 0.600 116.314 115.700 0.023 0.000 2.348 293 S HA -0.258 4.223 4.470 0.019 0.000 0.221 293 S C 1.966 176.579 174.600 0.021 0.000 1.033 293 S CA 3.347 61.562 58.200 0.025 0.000 1.010 293 S CB -0.197 63.027 63.200 0.041 0.000 0.891 293 S HN -0.044 8.166 8.310 0.024 0.115 0.442 294 I N 1.469 122.054 120.570 0.024 0.000 2.099 294 I HA -0.561 3.648 4.170 0.064 0.000 0.239 294 I C 1.848 177.968 176.117 0.005 0.000 1.066 294 I CA 4.720 66.039 61.300 0.031 0.000 1.324 294 I CB -0.114 37.896 38.000 0.016 0.000 1.037 294 I HN 0.013 8.233 8.210 0.016 0.000 0.401 295 T N 0.728 115.288 114.554 0.010 0.000 2.788 295 T HA -0.449 3.902 4.350 0.002 0.000 0.268 295 T C 2.344 176.985 174.700 -0.099 0.000 1.044 295 T CA 4.748 66.841 62.100 -0.011 0.000 1.139 295 T CB -0.942 67.951 68.868 0.042 0.000 0.867 295 T HN -0.084 8.172 8.240 0.025 0.000 0.454 296 D N 2.573 122.923 120.400 -0.083 0.000 2.088 296 D HA -0.233 4.302 4.640 -0.176 0.000 0.191 296 D C 2.385 178.600 176.300 -0.142 0.000 0.992 296 D CA 3.614 57.543 54.000 -0.118 0.000 0.831 296 D CB -0.242 40.522 40.800 -0.059 0.000 0.973 296 D HN 0.023 8.174 8.370 -0.037 0.197 0.447 297 V N 0.227 120.072 119.914 -0.115 0.000 2.287 297 V HA -0.438 3.585 4.120 -0.163 0.000 0.248 297 V C 2.361 178.269 176.094 -0.310 0.000 1.053 297 V CA 3.818 66.011 62.300 -0.178 0.000 1.027 297 V CB -0.344 31.411 31.823 -0.113 0.000 0.646 297 V HN 0.042 8.192 8.190 -0.067 0.000 0.447 298 L N -1.352 119.708 121.223 -0.272 0.000 2.012 298 L HA -0.393 3.666 4.340 -0.470 0.000 0.210 298 L C 2.688 179.397 176.870 -0.268 0.000 1.073 298 L CA 3.805 58.462 54.840 -0.306 0.000 0.748 298 L CB -0.088 41.866 42.059 -0.175 0.000 0.891 298 L HN -0.157 7.968 8.230 -0.175 0.000 0.431 299 V N -3.165 116.609 119.914 -0.234 0.000 3.235 299 V HA -0.239 3.749 4.120 -0.220 0.000 0.259 299 V C 1.450 177.406 176.094 -0.229 0.000 1.133 299 V CA 2.161 64.318 62.300 -0.238 0.000 1.128 299 V CB -0.061 31.591 31.823 -0.285 0.000 0.757 299 V HN 0.040 8.100 8.190 -0.217 0.000 0.469 300 R N -1.015 119.352 120.500 -0.221 0.000 2.080 300 R HA -0.037 4.199 4.340 -0.174 0.000 0.222 300 R C 1.321 177.517 176.300 -0.172 0.000 1.107 300 R CA 2.493 58.483 56.100 -0.182 0.000 0.980 300 R CB 0.135 30.343 30.300 -0.153 0.000 0.879 300 R HN 0.167 8.115 8.270 -0.227 0.186 0.439 301 T N -5.849 108.582 114.554 -0.205 0.000 2.985 301 T HA 0.149 4.408 4.350 -0.152 0.000 0.254 301 T C 0.120 174.709 174.700 -0.184 0.000 1.021 301 T CA 0.269 62.258 62.100 -0.185 0.000 0.957 301 T CB 1.292 70.051 68.868 -0.183 0.000 1.047 301 T HN -0.081 8.012 8.240 -0.245 0.000 0.511 302 K N -0.421 119.849 120.400 -0.216 0.000 2.506 302 K HA 0.379 4.707 4.320 0.012 0.000 0.204 302 K C 0.322 176.841 176.600 -0.136 0.000 1.045 302 K CA -1.451 54.774 56.287 -0.103 0.000 1.074 302 K CB 0.460 32.871 32.500 -0.147 0.000 0.842 302 K HN -0.543 7.553 8.250 -0.257 0.000 0.514 303 R N 0.842 121.227 120.500 -0.191 0.000 2.091 303 R HA -0.365 3.866 4.340 -0.182 0.000 0.238 303 R C 1.240 177.428 176.300 -0.186 0.000 1.136 303 R CA 3.720 59.711 56.100 -0.182 0.000 0.959 303 R CB -1.558 28.640 30.300 -0.171 0.000 0.856 303 R HN 0.007 8.157 8.270 -0.200 0.000 0.437 304 D N -0.173 120.067 120.400 -0.266 0.000 2.123 304 D HA -0.267 4.227 4.640 -0.244 0.000 0.196 304 D C 2.035 178.160 176.300 -0.291 0.000 0.992 304 D CA 3.573 57.371 54.000 -0.337 0.000 0.833 304 D CB -1.132 39.355 40.800 -0.522 0.000 0.954 304 D HN 0.136 8.332 8.370 -0.289 0.000 0.455 305 W N -1.701 119.493 121.300 -0.177 0.000 2.358 305 W HA -0.405 4.143 4.660 -0.187 0.000 0.303 305 W C 1.908 178.278 176.519 -0.248 0.000 1.208 305 W CA 2.087 59.303 57.345 -0.214 0.000 1.274 305 W CB -0.032 29.279 29.460 -0.248 0.000 1.138 305 W HN -0.481 7.494 8.180 -0.332 0.006 0.515 306 L N -1.783 119.418 121.223 -0.037 0.000 1.994 306 L HA -0.531 3.683 4.340 -0.210 0.000 0.208 306 L C 2.070 178.876 176.870 -0.106 0.000 1.071 306 L CA 3.571 58.314 54.840 -0.162 0.000 0.745 306 L CB 0.135 42.035 42.059 -0.265 0.000 0.892 306 L HN -0.529 7.603 8.230 -0.041 0.074 0.431 307 V N -2.945 116.914 119.914 -0.091 0.000 2.594 307 V HA -0.508 3.588 4.120 -0.040 0.000 0.253 307 V C 2.851 178.934 176.094 -0.019 0.000 1.069 307 V CA 3.574 65.841 62.300 -0.054 0.000 1.082 307 V CB -0.485 31.299 31.823 -0.066 0.000 0.680 307 V HN 0.242 8.365 8.190 -0.112 0.000 0.469 308 K N 1.142 121.533 120.400 -0.016 0.000 2.116 308 K HA -0.136 4.192 4.320 0.013 0.000 0.203 308 K C 0.785 177.430 176.600 0.074 0.000 1.052 308 K CA 2.139 58.441 56.287 0.025 0.000 0.952 308 K CB 0.218 32.742 32.500 0.039 0.000 0.729 308 K HN -0.063 8.034 8.250 -0.034 0.133 0.446 309 Q N -3.312 116.527 119.800 0.064 0.000 2.201 309 Q HA 0.213 4.659 4.340 0.176 0.000 0.217 309 Q C -0.367 175.739 176.000 0.177 0.000 0.860 309 Q CA -0.593 55.284 55.803 0.122 0.000 0.984 309 Q CB -0.188 28.555 28.738 0.008 0.000 1.095 309 Q HN -0.386 7.808 8.270 0.024 0.091 0.477 310 R N -5.253 115.322 120.500 0.124 0.000 3.606 310 R HA -0.517 3.891 4.340 0.113 0.000 0.439 310 R C -0.073 176.290 176.300 0.104 0.000 0.585 310 R CA 2.093 58.277 56.100 0.140 0.000 1.521 310 R CB -1.243 29.185 30.300 0.214 0.000 2.112 310 R HN -0.526 7.708 8.270 0.086 0.087 0.375 311 G N -2.313 106.511 108.800 0.041 0.000 2.866 311 G HA2 -0.397 3.430 3.960 -0.273 0.000 0.274 311 G HA3 -0.397 3.448 3.960 -0.191 0.000 0.274 311 G C -0.401 174.478 174.900 -0.036 0.000 1.413 311 G CA 0.199 45.213 45.100 -0.144 0.000 0.997 311 G HN -0.205 7.998 8.290 0.057 0.121 0.559 312 W N 2.774 124.211 121.300 0.228 0.000 2.488 312 W HA -0.036 4.846 4.660 0.370 0.000 0.304 312 W C 1.445 178.158 176.519 0.322 0.000 1.175 312 W CA 1.441 58.961 57.345 0.292 0.000 1.365 312 W CB 0.337 29.927 29.460 0.215 0.000 1.131 312 W HN -0.031 8.214 8.180 0.109 0.000 0.520 313 D N -1.014 119.672 120.400 0.477 0.000 2.106 313 D HA -0.375 4.455 4.640 0.317 0.000 0.191 313 D C 2.327 178.850 176.300 0.372 0.000 0.997 313 D CA 4.072 58.281 54.000 0.349 0.000 0.834 313 D CB -0.503 40.452 40.800 0.257 0.000 0.956 313 D HN -0.138 8.500 8.370 0.447 0.000 0.448 314 G N -2.486 106.553 108.800 0.398 0.000 2.517 314 G HA2 -0.312 3.897 3.960 0.415 0.000 0.222 314 G HA3 -0.312 4.206 3.960 0.510 -0.252 0.222 314 G C 1.246 176.537 174.900 0.651 0.000 1.109 314 G CA 1.941 47.337 45.100 0.492 0.000 0.746 314 G HN 0.354 8.854 8.290 0.350 0.000 0.576 315 F N 2.270 122.507 119.950 0.479 0.000 2.234 315 F HA -0.152 4.509 4.527 0.222 0.000 0.296 315 F C 1.047 177.033 175.800 0.310 0.000 1.089 315 F CA 0.864 59.110 58.000 0.409 0.000 1.343 315 F CB 0.289 39.614 39.000 0.542 0.000 1.040 315 F HN -0.402 8.166 8.300 0.716 0.161 0.498 316 V N 0.314 120.374 119.914 0.242 0.000 2.667 316 V HA -0.369 3.731 4.120 -0.033 0.000 0.252 316 V C 2.256 178.436 176.094 0.143 0.000 1.065 316 V CA 3.276 65.637 62.300 0.102 0.000 1.083 316 V CB -0.367 31.541 31.823 0.143 0.000 0.692 316 V HN -0.218 8.095 8.190 0.390 0.111 0.468 317 E N -0.795 119.513 120.200 0.181 0.000 2.122 317 E HA -0.150 4.250 4.350 0.083 0.000 0.190 317 E C 1.660 178.245 176.600 -0.026 0.000 0.977 317 E CA 2.428 58.879 56.400 0.085 0.000 0.820 317 E CB 0.137 29.890 29.700 0.088 0.000 0.770 317 E HN -0.186 8.199 8.360 0.257 0.129 0.462 318 F N -1.586 118.318 119.950 -0.076 0.000 2.325 318 F HA -0.216 4.167 4.527 -0.240 0.000 0.299 318 F C 0.829 176.546 175.800 -0.137 0.000 1.090 318 F CA 2.743 60.589 58.000 -0.256 0.000 1.392 318 F CB 0.610 39.163 39.000 -0.744 0.000 1.053 318 F HN -0.365 7.942 8.300 0.316 0.182 0.521 319 F N -2.877 117.038 119.950 -0.058 0.000 2.437 319 F HA 0.063 4.574 4.527 -0.026 0.000 0.288 319 F C -0.810 175.001 175.800 0.019 0.000 1.085 319 F CA 0.621 58.576 58.000 -0.075 0.000 1.430 319 F CB 2.037 40.874 39.000 -0.271 0.000 1.120 319 F HN -0.622 7.758 8.300 0.179 0.027 0.556 320 H N -0.544 118.410 119.070 -0.193 0.000 4.036 320 H HA -0.224 4.342 4.556 -0.137 -0.092 0.272 320 H C -1.762 173.355 175.328 -0.352 0.000 0.657 320 H CA 0.472 56.372 56.048 -0.246 0.000 0.775 320 H CB -0.182 29.428 29.762 -0.254 0.000 1.255 320 H HN -0.118 8.108 8.280 0.110 0.120 0.307 321 V N 3.734 123.493 119.914 -0.258 0.000 2.872 321 V HA 0.127 4.071 4.120 -0.294 0.000 0.367 321 V C -1.006 174.936 176.094 -0.254 0.000 1.343 321 V CA -0.218 61.943 62.300 -0.232 0.000 1.219 321 V CB -0.058 31.734 31.823 -0.052 0.000 1.308 321 V HN 0.284 8.359 8.190 -0.191 0.000 0.610 322 E N 1.706 121.637 120.200 -0.448 0.000 2.351 322 E HA -0.067 4.144 4.350 -0.232 0.000 0.266 322 E C -0.447 176.023 176.600 -0.215 0.000 1.031 322 E CA 0.815 57.011 56.400 -0.340 0.000 0.911 322 E CB -0.133 29.284 29.700 -0.471 0.000 0.986 322 E HN -0.153 7.763 8.360 -0.740 0.000 0.446 323 D N 4.197 124.516 120.400 -0.134 0.000 2.740 323 D HA 0.137 4.718 4.640 -0.098 0.000 0.301 323 D C -0.845 175.415 176.300 -0.066 0.000 1.408 323 D CA -0.544 53.401 54.000 -0.092 0.000 0.808 323 D CB 0.703 41.461 40.800 -0.070 0.000 1.128 323 D HN 0.174 8.474 8.370 -0.117 0.000 0.465 324 L N -0.610 120.572 121.223 -0.068 0.000 2.331 324 L HA 0.276 4.593 4.340 -0.039 0.000 0.275 324 L C 0.468 177.313 176.870 -0.042 0.000 1.022 324 L CA -0.724 54.088 54.840 -0.047 0.000 0.812 324 L CB 1.957 43.991 42.059 -0.040 0.000 1.257 324 L HN -0.553 7.842 8.230 -0.088 -0.217 0.435 325 E N 3.523 123.704 120.200 -0.031 0.000 2.110 325 E HA 0.031 4.364 4.350 -0.029 0.000 0.193 325 E C 0.075 176.663 176.600 -0.020 0.000 0.950 325 E CA 0.299 56.684 56.400 -0.026 0.000 0.840 325 E CB 1.055 30.742 29.700 -0.021 0.000 0.809 325 E HN 0.503 8.847 8.360 -0.027 0.000 0.465 326 G N 0.000 108.790 108.800 -0.017 0.000 5.446 326 G HA2 0.000 nan 3.960 nan 0.000 0.244 326 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 326 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 326 G HN 0.000 8.279 8.290 -0.018 0.000 0.925