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 2rod_1_A DATA FIRST_RESID 147 DATA SEQUENCE GPLGSEDDLY RQSLEIISRY LREQATGSKD SKPLGEAGAA GRRALETLRR DATA SEQUENCE VGDGVQRNHE TAFQGMLRKL DIKNEGDVKS FSRVMVHVFK DGVTNWGRIV DATA SEQUENCE TLISFGAFVA KHLKSVNQES FIEPLAETIT DVLVRTKRDW LVKQRGWDGF DATA SEQUENCE VEFFHVQDLE GG 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 147 G HA2 0.000 nan 3.960 nan 0.000 0.244 147 G HA3 0.000 3.978 3.960 0.029 0.000 0.244 147 G C 0.000 174.923 174.900 0.038 0.000 0.946 147 G CA 0.000 45.120 45.100 0.034 0.000 0.502 148 P HA 0.074 4.646 4.420 0.043 -0.126 0.276 148 P C -1.376 175.943 177.300 0.032 0.000 1.264 148 P CA -0.182 62.940 63.100 0.036 0.000 0.769 148 P CB 0.507 32.225 31.700 0.030 0.000 0.840 149 L N 3.033 124.278 121.223 0.035 0.000 2.694 149 L HA 0.354 4.709 4.340 0.025 0.000 0.228 149 L C 0.611 177.499 176.870 0.031 0.000 1.048 149 L CA 0.542 55.400 54.840 0.030 0.000 0.887 149 L CB 1.311 43.388 42.059 0.031 0.000 1.265 149 L HN 0.975 9.754 8.230 0.043 -0.523 0.492 150 G N -1.823 107.000 108.800 0.038 0.000 2.621 150 G HA2 0.202 4.181 3.960 0.031 0.000 0.209 150 G HA3 0.202 4.189 3.960 0.044 0.000 0.209 150 G C -0.704 174.218 174.900 0.036 0.000 1.379 150 G CA 0.809 45.932 45.100 0.037 0.000 0.766 150 G HN 0.283 9.237 8.290 0.046 -0.636 0.599 151 S N 0.092 115.818 115.700 0.043 0.000 4.736 151 S HA 0.065 4.552 4.470 0.027 0.000 0.170 151 S C 0.016 174.638 174.600 0.037 0.000 1.074 151 S CA 0.536 58.756 58.200 0.035 0.000 1.250 151 S CB 1.181 64.400 63.200 0.030 0.000 1.772 151 S HN -0.598 8.022 8.310 0.055 -0.277 0.633 152 E N 0.564 120.792 120.200 0.047 0.000 3.167 152 E HA 0.290 4.663 4.350 0.039 0.000 0.210 152 E C -0.436 176.215 176.600 0.086 0.000 1.004 152 E CA -0.892 55.534 56.400 0.043 0.000 1.256 152 E CB -0.041 29.660 29.700 0.002 0.000 1.193 152 E HN 0.124 8.518 8.360 0.056 0.000 0.448 153 D N -0.395 120.068 120.400 0.104 0.000 2.123 153 D HA -0.398 4.363 4.640 0.202 0.000 0.196 153 D C 1.332 177.720 176.300 0.147 0.000 0.992 153 D CA 3.555 57.640 54.000 0.141 0.000 0.833 153 D CB -0.095 40.764 40.800 0.097 0.000 0.954 153 D HN 0.182 8.536 8.370 0.081 0.065 0.455 154 D N -0.226 120.238 120.400 0.107 0.000 2.123 154 D HA -0.269 4.431 4.640 0.101 0.000 0.196 154 D C 2.030 178.413 176.300 0.138 0.000 0.992 154 D CA 3.472 57.535 54.000 0.106 0.000 0.833 154 D CB -0.275 40.574 40.800 0.082 0.000 0.954 154 D HN 0.270 8.692 8.370 0.087 0.000 0.455 155 L N -0.977 120.321 121.223 0.124 0.000 2.042 155 L HA -0.318 4.129 4.340 0.177 0.000 0.210 155 L C 1.539 178.521 176.870 0.186 0.000 1.076 155 L CA 3.337 58.255 54.840 0.130 0.000 0.749 155 L CB -0.289 41.786 42.059 0.027 0.000 0.893 155 L HN -0.646 7.642 8.230 0.097 0.000 0.432 156 Y N -1.640 118.732 120.300 0.120 0.000 2.163 156 Y HA -0.412 4.221 4.550 0.138 0.000 0.288 156 Y C 2.021 177.988 175.900 0.112 0.000 1.136 156 Y CA 3.168 61.338 58.100 0.116 0.000 1.147 156 Y CB -0.555 37.953 38.460 0.079 0.000 0.987 156 Y HN -0.793 7.625 8.280 0.230 0.000 0.509 157 R N -1.684 118.975 120.500 0.264 0.000 2.080 157 R HA -0.452 3.963 4.340 0.124 0.000 0.236 157 R C 2.443 178.811 176.300 0.113 0.000 1.137 157 R CA 4.057 60.245 56.100 0.147 0.000 0.943 157 R CB -0.400 29.959 30.300 0.098 0.000 0.846 157 R HN -0.428 7.996 8.270 0.257 0.000 0.431 158 Q N -1.832 118.038 119.800 0.117 0.000 2.061 158 Q HA -0.280 4.042 4.340 -0.029 0.000 0.204 158 Q C 2.866 178.841 176.000 -0.041 0.000 0.984 158 Q CA 3.054 58.876 55.803 0.031 0.000 0.846 158 Q CB -0.519 28.271 28.738 0.087 0.000 0.902 158 Q HN 0.024 8.382 8.270 0.147 0.000 0.421 159 S N 1.036 116.894 115.700 0.264 0.000 2.356 159 S HA -0.310 4.410 4.470 0.416 0.000 0.223 159 S C 1.969 176.707 174.600 0.230 0.000 1.032 159 S CA 3.837 62.331 58.200 0.490 0.000 1.005 159 S CB -0.267 63.356 63.200 0.705 0.000 0.867 159 S HN -0.466 8.051 8.310 0.345 0.000 0.449 160 L N 2.928 124.281 121.223 0.218 0.000 2.012 160 L HA -0.274 4.173 4.340 0.178 0.000 0.210 160 L C 1.854 178.753 176.870 0.048 0.000 1.073 160 L CA 3.290 58.217 54.840 0.145 0.000 0.748 160 L CB -0.225 41.907 42.059 0.122 0.000 0.891 160 L HN 0.432 8.712 8.230 0.267 0.110 0.431 161 E N -0.292 119.907 120.200 -0.000 0.000 2.038 161 E HA -0.426 3.913 4.350 -0.020 0.000 0.195 161 E C 2.625 179.170 176.600 -0.091 0.000 1.000 161 E CA 3.630 60.004 56.400 -0.044 0.000 0.803 161 E CB -0.069 29.597 29.700 -0.058 0.000 0.750 161 E HN -0.097 8.274 8.360 0.018 0.000 0.448 162 I N -0.426 120.013 120.570 -0.218 0.000 2.142 162 I HA -0.497 3.539 4.170 -0.224 0.000 0.240 162 I C 2.151 178.192 176.117 -0.127 0.000 1.078 162 I CA 4.634 65.744 61.300 -0.317 0.000 1.343 162 I CB -0.009 37.476 38.000 -0.858 0.000 1.046 162 I HN -0.496 7.552 8.210 -0.271 0.000 0.405 163 I N -0.038 120.506 120.570 -0.042 0.000 2.179 163 I HA -0.654 3.637 4.170 0.202 0.000 0.242 163 I C 1.925 178.117 176.117 0.126 0.000 1.088 163 I CA 4.760 66.144 61.300 0.139 0.000 1.357 163 I CB -0.478 37.657 38.000 0.225 0.000 1.051 163 I HN 0.229 8.394 8.210 -0.075 0.000 0.409 164 S N 0.219 115.960 115.700 0.069 0.000 2.370 164 S HA -0.406 4.090 4.470 0.044 0.000 0.226 164 S C 1.907 176.523 174.600 0.026 0.000 1.033 164 S CA 4.369 62.593 58.200 0.040 0.000 1.011 164 S CB -0.427 62.785 63.200 0.020 0.000 0.852 164 S HN 0.425 8.658 8.310 0.056 0.111 0.457 165 R N 1.136 121.651 120.500 0.024 0.000 2.066 165 R HA -0.275 4.066 4.340 0.001 0.000 0.232 165 R C 1.965 178.296 176.300 0.052 0.000 1.131 165 R CA 2.772 58.885 56.100 0.020 0.000 0.955 165 R CB -0.267 30.037 30.300 0.006 0.000 0.851 165 R HN -0.150 8.123 8.270 0.012 0.004 0.432 166 Y N 1.469 121.757 120.300 -0.020 0.000 2.114 166 Y HA -0.339 4.211 4.550 0.001 0.000 0.284 166 Y C 1.932 177.841 175.900 0.014 0.000 1.143 166 Y CA 3.647 61.749 58.100 0.004 0.000 1.135 166 Y CB -0.168 38.307 38.460 0.025 0.000 0.980 166 Y HN 0.422 8.701 8.280 0.183 0.111 0.499 167 L N -2.013 119.173 121.223 -0.063 0.000 2.017 167 L HA -0.426 3.745 4.340 -0.282 0.000 0.208 167 L C 2.346 179.122 176.870 -0.155 0.000 1.073 167 L CA 3.779 58.535 54.840 -0.141 0.000 0.745 167 L CB -0.752 41.312 42.059 0.009 0.000 0.894 167 L HN 0.455 8.762 8.230 0.128 0.000 0.432 168 R N -2.434 118.011 120.500 -0.091 0.000 2.075 168 R HA -0.367 3.927 4.340 -0.078 0.000 0.232 168 R C 2.768 179.005 176.300 -0.105 0.000 1.126 168 R CA 2.459 58.511 56.100 -0.081 0.000 0.963 168 R CB -0.571 29.700 30.300 -0.048 0.000 0.858 168 R HN -0.414 7.826 8.270 -0.050 0.000 0.435 169 E N -0.116 120.012 120.200 -0.120 0.000 2.031 169 E HA -0.315 3.988 4.350 -0.079 0.000 0.193 169 E C 2.427 178.930 176.600 -0.162 0.000 0.994 169 E CA 3.293 59.623 56.400 -0.115 0.000 0.800 169 E CB -0.464 29.185 29.700 -0.085 0.000 0.752 169 E HN 0.056 8.351 8.360 -0.109 0.000 0.447 170 Q N -1.442 118.188 119.800 -0.284 0.000 2.170 170 Q HA -0.286 3.922 4.340 -0.221 0.000 0.203 170 Q C 2.773 178.651 176.000 -0.203 0.000 0.976 170 Q CA 3.032 58.663 55.803 -0.288 0.000 0.858 170 Q CB -0.120 28.328 28.738 -0.483 0.000 0.907 170 Q HN -0.052 7.981 8.270 -0.395 0.000 0.433 171 A N -2.280 120.433 122.820 -0.178 0.000 2.070 171 A HA -0.154 4.081 4.320 -0.143 0.000 0.220 171 A C 1.126 178.647 177.584 -0.105 0.000 1.159 171 A CA 2.413 54.371 52.037 -0.132 0.000 0.656 171 A CB -0.524 18.414 19.000 -0.104 0.000 0.800 171 A HN -0.409 7.519 8.150 -0.193 0.106 0.453 172 T N -5.464 109.031 114.554 -0.097 0.000 2.995 172 T HA -0.217 4.093 4.350 -0.066 0.000 0.269 172 T C 1.456 176.114 174.700 -0.072 0.000 1.091 172 T CA 1.119 63.174 62.100 -0.074 0.000 1.128 172 T CB 0.655 69.486 68.868 -0.062 0.000 0.891 172 T HN -0.561 7.461 8.240 -0.109 0.153 0.492 173 G N 1.882 110.630 108.800 -0.086 0.000 2.195 173 G HA2 -0.368 3.536 3.960 -0.093 0.000 0.246 173 G HA3 -0.368 3.551 3.960 -0.068 0.000 0.246 173 G C -0.992 173.873 174.900 -0.059 0.000 0.984 173 G CA -0.181 44.872 45.100 -0.077 0.000 0.633 173 G HN -0.337 7.745 8.290 -0.104 0.145 0.525 174 S N 0.374 116.042 115.700 -0.053 0.000 2.621 174 S HA 0.202 4.653 4.470 -0.031 0.000 0.302 174 S C 0.101 174.681 174.600 -0.033 0.000 1.093 174 S CA -1.627 56.550 58.200 -0.037 0.000 1.017 174 S CB 1.403 64.585 63.200 -0.030 0.000 1.077 174 S HN -0.447 7.748 8.310 -0.060 0.079 0.517 175 K N 4.244 124.633 120.400 -0.017 0.000 2.737 175 K HA 0.067 4.384 4.320 -0.004 0.000 0.251 175 K C -0.918 175.682 176.600 -0.000 0.000 1.280 175 K CA -0.125 56.160 56.287 -0.004 0.000 1.219 175 K CB -1.027 31.476 32.500 0.006 0.000 1.587 175 K HN 0.395 8.636 8.250 -0.015 0.000 0.279 176 D N 0.269 120.664 120.400 -0.009 0.000 2.388 176 D HA 0.042 4.681 4.640 -0.002 0.000 0.254 176 D C -1.880 174.423 176.300 0.006 0.000 1.111 176 D CA -0.223 53.774 54.000 -0.006 0.000 0.993 176 D CB 2.260 43.050 40.800 -0.016 0.000 1.118 176 D HN -0.238 8.045 8.370 -0.021 0.074 0.502 177 S N 0.030 115.735 115.700 0.008 0.000 2.446 177 S HA 0.092 4.691 4.470 0.025 -0.114 0.230 177 S C -1.311 173.294 174.600 0.009 0.000 1.051 177 S CA -0.169 58.042 58.200 0.018 0.000 1.113 177 S CB -0.005 63.213 63.200 0.029 0.000 1.184 177 S HN 0.061 8.372 8.310 0.002 0.000 0.435 178 K N 6.985 127.387 120.400 0.003 0.000 2.185 178 K HA 0.319 4.637 4.320 -0.003 0.000 0.271 178 K C -1.376 175.221 176.600 -0.004 0.000 1.013 178 K CA -2.190 54.095 56.287 -0.003 0.000 0.943 178 K CB -0.506 31.988 32.500 -0.009 0.000 0.998 178 K HN 0.432 9.153 8.250 0.003 -0.469 0.468 179 P HA 0.034 4.450 4.420 -0.007 0.000 0.274 179 P C -1.021 176.271 177.300 -0.014 0.000 1.237 179 P CA -0.444 62.651 63.100 -0.008 0.000 0.793 179 P CB 0.427 32.123 31.700 -0.006 0.000 0.977 180 L N -0.387 120.825 121.223 -0.019 0.000 2.399 180 L HA 0.034 4.358 4.340 -0.027 0.000 0.265 180 L C 1.178 178.037 176.870 -0.018 0.000 1.089 180 L CA -0.986 53.838 54.840 -0.026 0.000 0.802 180 L CB 0.373 42.407 42.059 -0.042 0.000 1.180 180 L HN 0.178 8.398 8.230 -0.018 0.000 0.454 181 G N 0.427 109.217 108.800 -0.016 0.000 2.595 181 G HA2 0.054 4.009 3.960 -0.008 0.000 0.213 181 G HA3 0.054 4.008 3.960 -0.009 0.000 0.213 181 G C -0.641 174.255 174.900 -0.007 0.000 1.141 181 G CA 0.833 45.927 45.100 -0.010 0.000 0.806 181 G HN 0.639 9.492 8.290 -0.020 -0.575 0.530 182 E N 1.371 121.565 120.200 -0.009 0.000 2.406 182 E HA 0.124 4.475 4.350 0.002 0.000 0.204 182 E C -0.235 176.360 176.600 -0.008 0.000 0.820 182 E CA -0.027 56.371 56.400 -0.002 0.000 1.136 182 E CB 1.654 31.357 29.700 0.006 0.000 1.129 182 E HN -0.084 8.827 8.360 -0.016 -0.560 0.530 183 A N 0.937 123.741 122.820 -0.027 0.000 3.026 183 A HA 0.151 4.626 4.320 -0.030 -0.174 0.272 183 A C 0.072 177.634 177.584 -0.038 0.000 1.782 183 A CA -0.586 51.423 52.037 -0.047 0.000 1.451 183 A CB -1.575 17.359 19.000 -0.109 0.000 1.081 183 A HN 0.636 9.317 8.150 -0.033 -0.550 0.611 184 G N 1.879 110.670 108.800 -0.015 0.000 2.496 184 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.214 184 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.214 184 G C 0.344 175.243 174.900 -0.002 0.000 1.234 184 G CA 1.674 46.769 45.100 -0.007 0.000 0.807 184 G HN 0.028 8.266 8.290 -0.007 0.048 0.543 185 A N 1.929 124.754 122.820 0.009 0.000 1.855 185 A HA -0.154 4.179 4.320 0.021 0.000 0.215 185 A C 1.885 179.484 177.584 0.024 0.000 1.191 185 A CA 2.698 54.748 52.037 0.021 0.000 0.613 185 A CB -0.902 18.116 19.000 0.029 0.000 0.829 185 A HN 0.143 8.300 8.150 0.011 0.000 0.442 186 A N -1.777 121.056 122.820 0.023 0.000 1.898 186 A HA -0.315 4.050 4.320 0.076 0.000 0.216 186 A C 1.988 179.540 177.584 -0.053 0.000 1.181 186 A CA 2.824 54.879 52.037 0.029 0.000 0.620 186 A CB -0.916 18.116 19.000 0.053 0.000 0.819 186 A HN 0.499 8.662 8.150 0.022 0.000 0.442 187 G N -1.754 106.989 108.800 -0.095 0.000 2.421 187 G HA2 -0.379 3.419 3.960 -0.270 0.000 0.216 187 G HA3 -0.379 3.695 3.960 -0.120 -0.186 0.216 187 G C 1.499 176.351 174.900 -0.080 0.000 1.171 187 G CA 1.917 46.929 45.100 -0.146 0.000 0.775 187 G HN 0.332 8.491 8.290 -0.065 0.092 0.543 188 R N 0.974 121.457 120.500 -0.027 0.000 2.075 188 R HA -0.308 4.032 4.340 0.000 0.000 0.232 188 R C 2.395 178.715 176.300 0.032 0.000 1.126 188 R CA 3.492 59.594 56.100 0.004 0.000 0.963 188 R CB 0.031 30.338 30.300 0.012 0.000 0.858 188 R HN -0.316 7.941 8.270 -0.022 0.000 0.435 189 R N -0.636 119.891 120.500 0.046 0.000 2.066 189 R HA -0.319 4.080 4.340 0.098 0.000 0.232 189 R C 1.802 178.173 176.300 0.117 0.000 1.131 189 R CA 3.551 59.703 56.100 0.086 0.000 0.955 189 R CB -0.061 30.290 30.300 0.084 0.000 0.851 189 R HN -0.386 7.904 8.270 0.033 0.000 0.432 190 A N -0.535 122.359 122.820 0.124 0.000 1.897 190 A HA -0.190 4.425 4.320 0.492 0.000 0.215 190 A C 1.766 179.438 177.584 0.146 0.000 1.181 190 A CA 3.013 55.208 52.037 0.263 0.000 0.620 190 A CB -0.392 18.685 19.000 0.129 0.000 0.821 190 A HN 0.455 8.531 8.150 0.060 0.110 0.443 191 L N -0.893 120.328 121.223 -0.004 0.000 2.046 191 L HA -0.315 4.005 4.340 -0.033 0.000 0.208 191 L C 1.839 178.747 176.870 0.064 0.000 1.077 191 L CA 3.361 58.203 54.840 0.004 0.000 0.747 191 L CB -0.297 41.761 42.059 -0.003 0.000 0.896 191 L HN 0.407 8.495 8.230 -0.042 0.117 0.432 192 E N -1.714 118.532 120.200 0.076 0.000 2.077 192 E HA -0.317 4.081 4.350 0.080 0.000 0.193 192 E C 2.390 179.049 176.600 0.097 0.000 0.989 192 E CA 2.933 59.384 56.400 0.085 0.000 0.800 192 E CB -0.561 29.187 29.700 0.080 0.000 0.746 192 E HN -0.352 8.049 8.360 0.068 0.000 0.452 193 T N 2.939 117.573 114.554 0.132 0.000 2.770 193 T HA -0.278 4.160 4.350 0.146 0.000 0.263 193 T C 1.717 176.447 174.700 0.049 0.000 1.039 193 T CA 4.627 66.792 62.100 0.108 0.000 1.142 193 T CB -0.017 68.835 68.868 -0.026 0.000 0.868 193 T HN -0.542 7.786 8.240 0.147 0.000 0.435 194 L N 1.368 122.682 121.223 0.153 0.000 2.131 194 L HA -0.294 4.141 4.340 0.158 0.000 0.210 194 L C 1.822 178.437 176.870 -0.425 0.000 1.092 194 L CA 2.924 57.739 54.840 -0.041 0.000 0.759 194 L CB -0.288 41.676 42.059 -0.159 0.000 0.903 194 L HN 0.640 8.894 8.230 0.235 0.117 0.435 195 R N -1.305 119.093 120.500 -0.171 0.000 2.057 195 R HA -0.314 4.323 4.340 0.496 0.000 0.229 195 R C 2.128 178.497 176.300 0.115 0.000 1.136 195 R CA 3.704 59.893 56.100 0.147 0.000 0.952 195 R CB -0.287 30.164 30.300 0.252 0.000 0.848 195 R HN -0.264 7.958 8.270 -0.045 0.021 0.430 196 R N -0.869 119.665 120.500 0.055 0.000 2.073 196 R HA -0.265 4.112 4.340 0.062 0.000 0.234 196 R C 2.510 178.821 176.300 0.018 0.000 1.134 196 R CA 3.081 59.207 56.100 0.043 0.000 0.952 196 R CB -0.213 30.106 30.300 0.032 0.000 0.850 196 R HN -0.550 7.750 8.270 0.049 0.000 0.433 197 V N -1.781 118.101 119.914 -0.054 0.000 2.323 197 V HA -0.253 3.830 4.120 -0.062 0.000 0.244 197 V C 1.834 177.903 176.094 -0.041 0.000 1.041 197 V CA 3.817 66.043 62.300 -0.123 0.000 1.025 197 V CB -0.701 30.849 31.823 -0.454 0.000 0.656 197 V HN 0.510 8.549 8.190 -0.072 0.108 0.451 198 G N -0.437 108.339 108.800 -0.039 0.000 2.440 198 G HA2 -0.387 3.623 3.960 0.083 0.000 0.218 198 G HA3 -0.387 3.710 3.960 0.106 -0.073 0.218 198 G C 1.146 176.147 174.900 0.168 0.000 1.154 198 G CA 2.456 47.609 45.100 0.087 0.000 0.767 198 G HN 0.283 8.380 8.290 -0.122 0.119 0.552 199 D N 2.449 122.953 120.400 0.174 0.000 2.097 199 D HA -0.169 4.555 4.640 0.140 0.000 0.197 199 D C 2.470 178.832 176.300 0.102 0.000 0.984 199 D CA 3.505 57.587 54.000 0.137 0.000 0.826 199 D CB -0.222 40.652 40.800 0.123 0.000 0.973 199 D HN -0.089 8.381 8.370 0.167 0.000 0.460 200 G N -0.109 108.747 108.800 0.092 0.000 2.440 200 G HA2 -0.272 3.744 3.960 0.094 0.000 0.218 200 G HA3 -0.272 3.744 3.960 0.093 0.000 0.218 200 G C 1.843 176.823 174.900 0.133 0.000 1.154 200 G CA 2.142 47.302 45.100 0.099 0.000 0.767 200 G HN -0.438 7.901 8.290 0.082 0.000 0.552 201 V N 2.802 122.797 119.914 0.136 0.000 2.270 201 V HA -0.465 3.805 4.120 0.249 0.000 0.245 201 V C 1.940 178.146 176.094 0.186 0.000 1.043 201 V CA 4.045 66.461 62.300 0.192 0.000 1.014 201 V CB -0.542 31.387 31.823 0.178 0.000 0.645 201 V HN 0.165 8.420 8.190 0.107 0.000 0.447 202 Q N -2.183 117.604 119.800 -0.021 0.000 2.172 202 Q HA -0.328 3.491 4.340 -0.867 0.000 0.200 202 Q C 2.119 178.131 176.000 0.019 0.000 0.964 202 Q CA 2.995 58.589 55.803 -0.348 0.000 0.855 202 Q CB -0.367 28.155 28.738 -0.360 0.000 0.918 202 Q HN -0.348 7.931 8.270 0.015 0.000 0.444 203 R N -1.542 119.023 120.500 0.108 0.000 2.090 203 R HA -0.177 4.510 4.340 0.163 -0.249 0.228 203 R C 3.104 179.487 176.300 0.139 0.000 1.110 203 R CA 2.713 58.894 56.100 0.134 0.000 0.973 203 R CB -0.327 30.034 30.300 0.102 0.000 0.869 203 R HN 0.332 8.555 8.270 0.095 0.104 0.440 204 N N -0.022 118.772 118.700 0.156 0.000 2.080 204 N HA -0.174 4.605 4.740 0.066 0.000 0.189 204 N C 1.242 176.804 175.510 0.086 0.000 1.036 204 N CA 2.882 56.002 53.050 0.118 0.000 0.846 204 N CB 0.496 39.077 38.487 0.158 0.000 1.015 204 N HN -0.470 8.011 8.380 0.169 0.000 0.423 205 H N -1.289 117.898 119.070 0.195 0.000 2.605 205 H HA 0.264 4.899 4.556 0.131 0.000 0.308 205 H C -0.315 175.204 175.328 0.317 0.000 1.080 205 H CA -0.671 55.513 56.048 0.226 0.000 1.119 205 H CB -1.095 28.814 29.762 0.245 0.000 1.479 205 H HN -0.415 8.155 8.280 0.484 0.000 0.537 206 E N 0.562 120.937 120.200 0.291 0.000 2.085 206 E HA -0.395 4.158 4.350 0.216 -0.072 0.194 206 E C 1.765 178.491 176.600 0.209 0.000 0.994 206 E CA 4.229 60.783 56.400 0.256 0.000 0.801 206 E CB -0.042 29.806 29.700 0.247 0.000 0.743 206 E HN -0.672 7.636 8.360 0.219 0.184 0.453 207 T N -2.326 112.316 114.554 0.147 0.000 2.746 207 T HA -0.356 4.059 4.350 0.110 0.000 0.267 207 T C 1.563 176.304 174.700 0.067 0.000 1.039 207 T CA 3.829 65.987 62.100 0.097 0.000 1.142 207 T CB -0.631 68.270 68.868 0.055 0.000 0.866 207 T HN 0.192 8.509 8.240 0.128 0.000 0.444 208 A N 1.763 124.617 122.820 0.055 0.000 1.898 208 A HA -0.178 4.116 4.320 -0.044 0.000 0.216 208 A C 2.041 179.553 177.584 -0.120 0.000 1.181 208 A CA 2.439 54.451 52.037 -0.042 0.000 0.620 208 A CB -0.722 18.242 19.000 -0.058 0.000 0.819 208 A HN -0.251 7.958 8.150 0.098 0.000 0.442 209 F N -0.862 118.980 119.950 -0.180 0.000 2.102 209 F HA -0.431 3.985 4.527 -0.185 0.000 0.298 209 F C 2.295 177.937 175.800 -0.264 0.000 1.105 209 F CA 4.579 62.344 58.000 -0.391 0.000 1.239 209 F CB -0.166 38.156 39.000 -1.131 0.000 0.991 209 F HN 0.138 8.459 8.300 0.151 0.069 0.474 210 Q N -1.495 118.351 119.800 0.075 0.000 2.124 210 Q HA -0.397 4.148 4.340 0.341 0.000 0.202 210 Q C 2.798 178.857 176.000 0.100 0.000 0.977 210 Q CA 3.390 59.319 55.803 0.210 0.000 0.850 210 Q CB -0.253 28.633 28.738 0.245 0.000 0.901 210 Q HN 0.622 8.832 8.270 0.086 0.111 0.429 211 G N -0.949 107.883 108.800 0.054 0.000 2.446 211 G HA2 -0.335 3.643 3.960 0.030 0.000 0.217 211 G HA3 -0.335 3.626 3.960 0.002 0.000 0.217 211 G C 1.287 176.196 174.900 0.015 0.000 1.168 211 G CA 2.054 47.167 45.100 0.022 0.000 0.771 211 G HN 0.078 8.398 8.290 0.049 0.000 0.551 212 M N 1.499 121.107 119.600 0.013 0.000 2.200 212 M HA -0.300 4.188 4.480 0.012 0.000 0.265 212 M C 1.971 178.329 176.300 0.096 0.000 1.066 212 M CA 3.310 58.638 55.300 0.047 0.000 1.127 212 M CB 0.113 32.743 32.600 0.049 0.000 1.379 212 M HN -0.362 7.922 8.290 -0.009 0.000 0.420 213 L N -0.174 121.103 121.223 0.090 0.000 2.046 213 L HA -0.364 3.964 4.340 -0.021 0.000 0.208 213 L C 1.206 178.009 176.870 -0.112 0.000 1.077 213 L CA 3.055 57.883 54.840 -0.020 0.000 0.747 213 L CB -0.309 41.763 42.059 0.022 0.000 0.896 213 L HN 0.412 8.520 8.230 0.108 0.186 0.432 214 R N -4.782 115.696 120.500 -0.037 0.000 2.153 214 R HA -0.222 4.104 4.340 -0.022 0.000 0.218 214 R C 1.794 178.104 176.300 0.017 0.000 1.072 214 R CA 2.147 58.242 56.100 -0.008 0.000 0.990 214 R CB 0.045 30.359 30.300 0.023 0.000 0.889 214 R HN -0.208 8.066 8.270 0.006 0.000 0.452 215 K N -2.554 117.857 120.400 0.019 0.000 2.167 215 K HA -0.148 4.183 4.320 0.019 0.000 0.203 215 K C 0.795 177.415 176.600 0.034 0.000 1.052 215 K CA 0.617 56.917 56.287 0.021 0.000 0.956 215 K CB 0.572 33.078 32.500 0.010 0.000 0.735 215 K HN -0.553 7.583 8.250 0.019 0.126 0.451 216 L N 0.718 121.970 121.223 0.048 0.000 2.453 216 L HA -0.127 4.256 4.340 0.072 0.000 0.272 216 L C -0.229 176.680 176.870 0.064 0.000 1.182 216 L CA 0.955 55.837 54.840 0.070 0.000 0.858 216 L CB 0.273 42.393 42.059 0.101 0.000 1.120 216 L HN -0.257 7.901 8.230 0.044 0.098 0.474 217 D N 0.516 120.951 120.400 0.059 0.000 2.388 217 D HA 0.068 4.736 4.640 0.048 0.000 0.221 217 D C -0.468 175.850 176.300 0.030 0.000 1.133 217 D CA -0.255 53.771 54.000 0.043 0.000 0.831 217 D CB -0.035 40.781 40.800 0.028 0.000 0.962 217 D HN 0.179 8.585 8.370 0.061 0.000 0.502 218 I N 0.191 120.793 120.570 0.054 0.000 2.664 218 I HA -0.350 4.185 4.170 0.009 -0.359 0.284 218 I C -0.806 175.279 176.117 -0.054 0.000 1.154 218 I CA 1.432 62.746 61.300 0.024 0.000 1.402 218 I CB -1.122 36.927 38.000 0.080 0.000 1.395 218 I HN -0.277 7.887 8.210 0.081 0.095 0.545 219 K N 6.393 126.689 120.400 -0.174 0.000 2.591 219 K HA 0.121 4.225 4.320 -0.360 0.000 0.207 219 K C -0.880 175.244 176.600 -0.793 0.000 1.711 219 K CA -0.149 55.914 56.287 -0.372 0.000 1.059 219 K CB 3.150 35.496 32.500 -0.257 0.000 1.449 219 K HN 0.936 9.595 8.250 -0.148 -0.498 0.605 220 N N -0.154 118.245 118.700 -0.503 0.000 2.966 220 N HA 0.258 4.360 4.740 -1.063 0.000 0.314 220 N C -0.266 175.215 175.510 -0.049 0.000 1.397 220 N CA -0.784 52.005 53.050 -0.435 0.000 0.776 220 N CB 2.086 40.487 38.487 -0.142 0.000 1.576 220 N HN 0.025 8.750 8.380 -0.267 -0.504 0.592 221 E N -0.702 119.609 120.200 0.186 0.000 2.268 221 E HA -0.191 4.273 4.350 0.190 0.000 0.195 221 E C 2.122 178.777 176.600 0.092 0.000 0.995 221 E CA 2.575 59.080 56.400 0.173 0.000 0.836 221 E CB -0.367 29.437 29.700 0.174 0.000 0.763 221 E HN 0.504 9.035 8.360 0.286 0.000 0.491 222 G N -0.721 108.119 108.800 0.066 0.000 2.448 222 G HA2 -0.183 3.813 3.960 0.059 0.000 0.218 222 G HA3 -0.183 3.803 3.960 0.044 0.000 0.218 222 G C 0.658 175.592 174.900 0.058 0.000 1.135 222 G CA 1.188 46.320 45.100 0.054 0.000 0.784 222 G HN 0.279 8.568 8.290 0.061 0.037 0.543 223 D N 2.352 122.780 120.400 0.048 0.000 2.219 223 D HA -0.226 4.459 4.640 0.075 0.000 0.205 223 D C 1.853 178.230 176.300 0.128 0.000 0.970 223 D CA 3.073 57.117 54.000 0.073 0.000 0.851 223 D CB -0.020 40.808 40.800 0.046 0.000 0.943 223 D HN -0.515 7.839 8.370 0.025 0.030 0.488 224 V N -3.845 116.133 119.914 0.107 0.000 2.546 224 V HA -0.440 3.779 4.120 0.166 0.000 0.254 224 V C 1.346 177.547 176.094 0.179 0.000 1.076 224 V CA 3.202 65.584 62.300 0.136 0.000 1.087 224 V CB -0.442 31.428 31.823 0.078 0.000 0.674 224 V HN -0.729 7.482 8.190 0.078 0.026 0.470 225 K N 0.094 120.574 120.400 0.132 0.000 2.057 225 K HA -0.267 4.122 4.320 0.116 0.000 0.207 225 K C 2.525 179.206 176.600 0.135 0.000 1.049 225 K CA 3.354 59.712 56.287 0.118 0.000 0.931 225 K CB -0.394 32.157 32.500 0.085 0.000 0.714 225 K HN -0.596 7.688 8.250 0.109 0.032 0.440 226 S N 0.561 116.347 115.700 0.143 0.000 2.387 226 S HA -0.229 4.300 4.470 0.097 0.000 0.226 226 S C 1.743 176.443 174.600 0.166 0.000 1.026 226 S CA 3.000 61.278 58.200 0.130 0.000 0.972 226 S CB -0.094 63.173 63.200 0.111 0.000 0.814 226 S HN -0.516 7.878 8.310 0.139 0.000 0.477 227 F N 3.238 123.249 119.950 0.102 0.000 2.102 227 F HA -0.377 4.258 4.527 0.180 0.000 0.298 227 F C 0.900 176.781 175.800 0.136 0.000 1.105 227 F CA 3.375 61.461 58.000 0.144 0.000 1.239 227 F CB 0.361 39.446 39.000 0.142 0.000 0.991 227 F HN -0.312 8.135 8.300 0.359 0.068 0.474 228 S N -0.689 115.239 115.700 0.379 0.000 2.382 228 S HA -0.385 4.283 4.470 0.330 0.000 0.228 228 S C 2.296 176.989 174.600 0.156 0.000 1.027 228 S CA 4.193 62.554 58.200 0.268 0.000 0.991 228 S CB -0.435 62.892 63.200 0.212 0.000 0.823 228 S HN 0.451 8.879 8.310 0.374 0.107 0.469 229 R N 2.171 122.745 120.500 0.124 0.000 2.073 229 R HA -0.187 4.207 4.340 0.090 0.000 0.234 229 R C 2.533 178.878 176.300 0.076 0.000 1.134 229 R CA 2.392 58.547 56.100 0.092 0.000 0.952 229 R CB -0.761 29.590 30.300 0.085 0.000 0.850 229 R HN -0.558 7.724 8.270 0.143 0.073 0.433 230 V N 1.191 121.106 119.914 0.002 0.000 2.332 230 V HA -0.631 3.430 4.120 -0.098 0.000 0.248 230 V C 1.828 177.845 176.094 -0.129 0.000 1.055 230 V CA 4.528 66.758 62.300 -0.117 0.000 1.038 230 V CB -0.208 31.461 31.823 -0.256 0.000 0.651 230 V HN 0.367 8.454 8.190 0.010 0.110 0.450 231 M N -1.973 117.571 119.600 -0.092 0.000 2.065 231 M HA -0.485 3.926 4.480 -0.115 0.000 0.259 231 M C 2.226 178.574 176.300 0.081 0.000 1.069 231 M CA 4.036 59.326 55.300 -0.017 0.000 1.110 231 M CB -0.007 32.667 32.600 0.123 0.000 1.328 231 M HN -0.313 7.929 8.290 -0.079 0.000 0.405 232 V N -5.160 114.833 119.914 0.133 0.000 2.515 232 V HA -0.386 3.922 4.120 0.314 0.000 0.250 232 V C 2.062 178.235 176.094 0.132 0.000 1.058 232 V CA 3.337 65.744 62.300 0.179 0.000 1.064 232 V CB -0.881 31.007 31.823 0.108 0.000 0.675 232 V HN -0.248 8.011 8.190 0.114 0.000 0.461 233 H N 2.763 121.808 119.070 -0.042 0.000 2.422 233 H HA -0.242 4.280 4.556 -0.058 0.000 0.298 233 H C 2.863 178.085 175.328 -0.177 0.000 1.098 233 H CA 3.494 59.486 56.048 -0.093 0.000 1.315 233 H CB -0.240 29.455 29.762 -0.112 0.000 1.382 233 H HN 0.188 8.350 8.280 0.138 0.200 0.523 234 V N -1.642 118.202 119.914 -0.116 0.000 2.469 234 V HA -0.342 3.599 4.120 -0.297 0.000 0.251 234 V C 0.966 176.742 176.094 -0.530 0.000 1.064 234 V CA 3.237 65.283 62.300 -0.424 0.000 1.066 234 V CB -0.718 30.671 31.823 -0.724 0.000 0.667 234 V HN -0.476 7.523 8.190 -0.122 0.117 0.461 235 F N -5.460 114.434 119.950 -0.092 0.000 2.668 235 F HA 0.261 4.695 4.527 -0.155 0.000 0.297 235 F C 1.081 176.808 175.800 -0.123 0.000 1.124 235 F CA -1.361 56.553 58.000 -0.142 0.000 1.353 235 F CB -1.490 37.391 39.000 -0.200 0.000 0.992 235 F HN -0.575 7.530 8.300 -0.093 0.139 0.524 236 K N 2.038 122.437 120.400 -0.002 0.000 2.280 236 K HA -0.221 4.057 4.320 -0.070 0.000 0.202 236 K C 0.369 176.938 176.600 -0.052 0.000 1.047 236 K CA 2.438 58.683 56.287 -0.070 0.000 0.942 236 K CB -0.381 32.002 32.500 -0.195 0.000 0.739 236 K HN -0.440 7.618 8.250 -0.023 0.179 0.457 237 D N -4.565 115.815 120.400 -0.034 0.000 2.355 237 D HA -0.044 4.574 4.640 -0.037 0.000 0.218 237 D C 0.999 177.285 176.300 -0.024 0.000 1.004 237 D CA -0.435 53.545 54.000 -0.032 0.000 0.880 237 D CB -0.445 40.334 40.800 -0.035 0.000 0.911 237 D HN -0.211 8.105 8.370 -0.033 0.035 0.528 238 G N -1.568 107.223 108.800 -0.015 0.000 2.175 238 G HA2 -0.399 3.539 3.960 -0.037 0.000 0.244 238 G HA3 -0.399 3.545 3.960 -0.027 0.000 0.244 238 G C -0.501 174.374 174.900 -0.041 0.000 0.982 238 G CA 0.233 45.317 45.100 -0.028 0.000 0.641 238 G HN -0.237 7.872 8.290 0.003 0.183 0.527 239 V N 3.697 123.597 119.914 -0.023 0.000 2.304 239 V HA 0.109 4.193 4.120 -0.060 0.000 0.262 239 V C -0.634 175.426 176.094 -0.056 0.000 1.061 239 V CA -0.840 61.432 62.300 -0.046 0.000 0.872 239 V CB -0.811 30.993 31.823 -0.032 0.000 1.077 239 V HN -0.508 7.899 8.190 -0.006 -0.221 0.480 240 T N 6.337 120.694 114.554 -0.328 0.000 4.104 240 T HA -0.059 4.106 4.350 -0.309 0.000 0.285 240 T C -0.670 173.519 174.700 -0.851 0.000 1.346 240 T CA -0.923 60.714 62.100 -0.771 0.000 1.158 240 T CB -0.792 67.018 68.868 -1.764 0.000 1.290 240 T HN -0.081 7.953 8.240 -0.343 0.000 0.975 241 N N 3.096 121.616 118.700 -0.301 0.000 2.514 241 N HA 0.067 4.572 4.740 -0.393 0.000 0.277 241 N C 0.677 176.063 175.510 -0.206 0.000 1.126 241 N CA -0.550 52.334 53.050 -0.276 0.000 0.978 241 N CB 1.234 39.673 38.487 -0.079 0.000 1.106 241 N HN -0.555 7.742 8.380 -0.056 0.049 0.461 242 W N 4.389 125.561 121.300 -0.214 0.000 2.321 242 W HA -0.359 4.307 4.660 0.010 0.000 0.306 242 W C 1.694 178.364 176.519 0.251 0.000 1.217 242 W CA 3.485 60.813 57.345 -0.030 0.000 1.257 242 W CB -0.121 29.151 29.460 -0.314 0.000 1.145 242 W HN 0.561 8.492 8.180 -0.413 0.000 0.509 243 G N -2.729 106.343 108.800 0.453 0.000 2.469 243 G HA2 -0.282 4.036 3.960 0.596 0.000 0.220 243 G HA3 -0.282 3.876 3.960 0.329 0.000 0.220 243 G C 1.091 176.130 174.900 0.231 0.000 1.136 243 G CA 2.024 47.374 45.100 0.417 0.000 0.759 243 G HN 0.497 8.961 8.290 0.301 0.006 0.562 244 R N 1.793 122.364 120.500 0.118 0.000 2.073 244 R HA -0.198 4.066 4.340 -0.127 0.000 0.229 244 R C 2.427 178.776 176.300 0.081 0.000 1.120 244 R CA 3.049 59.107 56.100 -0.069 0.000 0.967 244 R CB -0.079 30.004 30.300 -0.362 0.000 0.862 244 R HN -0.560 7.662 8.270 0.122 0.121 0.436 245 I N -0.377 120.394 120.570 0.334 0.000 2.142 245 I HA -0.474 3.991 4.170 0.492 0.000 0.240 245 I C 1.909 178.193 176.117 0.279 0.000 1.078 245 I CA 4.061 65.583 61.300 0.369 0.000 1.343 245 I CB -0.304 37.839 38.000 0.238 0.000 1.046 245 I HN -0.489 7.841 8.210 0.320 0.072 0.405 246 V N -3.614 116.494 119.914 0.324 0.000 2.515 246 V HA -0.406 3.831 4.120 0.195 0.000 0.250 246 V C 1.516 177.749 176.094 0.231 0.000 1.058 246 V CA 4.369 66.818 62.300 0.248 0.000 1.064 246 V CB -0.956 30.997 31.823 0.217 0.000 0.675 246 V HN 0.365 8.813 8.190 0.430 0.000 0.461 247 T N 4.174 118.858 114.554 0.217 0.000 2.720 247 T HA -0.267 4.268 4.350 0.308 0.000 0.268 247 T C 2.616 177.484 174.700 0.280 0.000 1.037 247 T CA 4.613 66.849 62.100 0.226 0.000 1.144 247 T CB -0.343 68.560 68.868 0.059 0.000 0.864 247 T HN -0.482 7.872 8.240 0.208 0.011 0.444 248 L N 0.365 121.710 121.223 0.204 0.000 2.141 248 L HA -0.292 4.183 4.340 0.226 0.000 0.209 248 L C 1.901 179.024 176.870 0.421 0.000 1.094 248 L CA 3.058 58.056 54.840 0.263 0.000 0.763 248 L CB -0.552 41.627 42.059 0.201 0.000 0.908 248 L HN -0.476 7.842 8.230 0.158 0.006 0.437 249 I N -0.571 120.211 120.570 0.353 0.000 2.286 249 I HA -0.471 3.932 4.170 0.388 0.000 0.245 249 I C 1.910 178.281 176.117 0.423 0.000 1.104 249 I CA 4.023 65.542 61.300 0.366 0.000 1.397 249 I CB -0.355 37.806 38.000 0.268 0.000 1.072 249 I HN -0.547 7.715 8.210 0.292 0.123 0.417 250 S N 0.857 116.789 115.700 0.387 0.000 2.399 250 S HA -0.246 4.457 4.470 0.388 0.000 0.231 250 S C 2.105 176.941 174.600 0.393 0.000 1.022 250 S CA 3.104 61.505 58.200 0.334 0.000 0.983 250 S CB -0.889 62.415 63.200 0.174 0.000 0.803 250 S HN 0.500 8.905 8.310 0.338 0.108 0.480 251 F N 3.845 124.054 119.950 0.432 0.000 2.163 251 F HA -0.125 4.811 4.527 0.681 0.000 0.297 251 F C 1.407 177.537 175.800 0.550 0.000 1.094 251 F CA 2.508 60.845 58.000 0.560 0.000 1.290 251 F CB -0.070 39.169 39.000 0.398 0.000 1.017 251 F HN 0.079 8.680 8.300 0.682 0.109 0.483 252 G N -1.502 107.651 108.800 0.588 0.000 2.446 252 G HA2 -0.481 3.692 3.960 0.355 0.000 0.217 252 G HA3 -0.481 3.695 3.960 0.361 0.000 0.217 252 G C 0.567 175.571 174.900 0.174 0.000 1.168 252 G CA 2.019 47.345 45.100 0.376 0.000 0.771 252 G HN -0.011 8.495 8.290 0.656 0.178 0.551 253 A N 2.148 125.093 122.820 0.208 0.000 1.940 253 A HA -0.302 4.005 4.320 -0.022 0.000 0.219 253 A C 1.553 179.158 177.584 0.035 0.000 1.176 253 A CA 2.671 54.745 52.037 0.060 0.000 0.631 253 A CB -0.592 18.424 19.000 0.025 0.000 0.814 253 A HN 0.232 8.569 8.150 0.312 0.000 0.446 254 F N -0.569 119.364 119.950 -0.028 0.000 2.134 254 F HA -0.340 4.151 4.527 -0.060 0.000 0.299 254 F C 2.063 177.831 175.800 -0.054 0.000 1.097 254 F CA 4.055 62.023 58.000 -0.054 0.000 1.264 254 F CB 0.400 39.389 39.000 -0.018 0.000 1.001 254 F HN -0.336 8.075 8.300 0.333 0.089 0.479 255 V N -0.340 119.624 119.914 0.083 0.000 2.453 255 V HA -0.530 3.639 4.120 0.082 0.000 0.247 255 V C 1.383 177.491 176.094 0.023 0.000 1.048 255 V CA 4.232 66.550 62.300 0.029 0.000 1.049 255 V CB -0.562 31.231 31.823 -0.050 0.000 0.672 255 V HN 0.082 8.243 8.190 0.080 0.077 0.457 256 A N 0.011 122.820 122.820 -0.019 0.000 1.908 256 A HA -0.393 3.905 4.320 -0.036 0.000 0.218 256 A C 2.033 179.587 177.584 -0.050 0.000 1.181 256 A CA 3.579 55.591 52.037 -0.042 0.000 0.627 256 A CB -0.896 18.067 19.000 -0.061 0.000 0.818 256 A HN 0.550 8.513 8.150 -0.010 0.181 0.445 257 K N -1.875 118.476 120.400 -0.082 0.000 2.057 257 K HA -0.325 3.930 4.320 -0.109 0.000 0.207 257 K C 2.460 179.035 176.600 -0.041 0.000 1.049 257 K CA 3.364 59.585 56.287 -0.111 0.000 0.931 257 K CB -0.238 32.126 32.500 -0.228 0.000 0.714 257 K HN -0.111 8.082 8.250 -0.095 0.000 0.440 258 H N 1.211 120.216 119.070 -0.108 0.000 2.352 258 H HA -0.229 4.288 4.556 -0.064 0.000 0.299 258 H C 2.378 177.681 175.328 -0.042 0.000 1.097 258 H CA 3.384 59.396 56.048 -0.060 0.000 1.311 258 H CB -0.018 29.733 29.762 -0.018 0.000 1.377 258 H HN -0.575 7.673 8.280 0.072 0.075 0.504 259 L N -2.134 119.072 121.223 -0.027 0.000 2.056 259 L HA -0.353 3.917 4.340 -0.117 0.000 0.207 259 L C 2.023 178.860 176.870 -0.056 0.000 1.078 259 L CA 2.933 57.738 54.840 -0.058 0.000 0.749 259 L CB -0.354 41.711 42.059 0.010 0.000 0.901 259 L HN 0.449 8.705 8.230 0.043 0.000 0.433 260 K N 0.395 120.765 120.400 -0.049 0.000 2.097 260 K HA -0.174 4.347 4.320 -0.037 -0.223 0.206 260 K C 3.125 179.687 176.600 -0.063 0.000 1.049 260 K CA 2.182 58.438 56.287 -0.051 0.000 0.933 260 K CB -0.493 31.972 32.500 -0.058 0.000 0.717 260 K HN 0.355 8.578 8.250 -0.044 0.000 0.442 261 S N 0.533 116.185 115.700 -0.081 0.000 2.419 261 S HA -0.210 4.222 4.470 -0.064 0.000 0.235 261 S C 1.018 175.566 174.600 -0.088 0.000 1.019 261 S CA 3.536 61.688 58.200 -0.081 0.000 0.982 261 S CB 0.139 63.292 63.200 -0.079 0.000 0.789 261 S HN 0.188 8.331 8.310 -0.083 0.116 0.490 262 V N -5.606 114.240 119.914 -0.112 0.000 3.271 262 V HA 0.265 4.339 4.120 -0.077 0.000 0.327 262 V C -0.996 175.069 176.094 -0.048 0.000 1.389 262 V CA -1.317 60.927 62.300 -0.093 0.000 1.156 262 V CB -0.045 31.695 31.823 -0.139 0.000 1.103 262 V HN -0.818 7.159 8.190 -0.131 0.134 0.453 263 N N -1.087 117.590 118.700 -0.038 0.000 2.727 263 N HA -0.398 4.555 4.740 -0.023 -0.226 0.251 263 N C -0.537 174.981 175.510 0.013 0.000 1.040 263 N CA 1.524 54.563 53.050 -0.017 0.000 0.712 263 N CB -2.224 36.252 38.487 -0.017 0.000 0.912 263 N HN -0.183 7.956 8.380 -0.050 0.211 0.545 264 Q N -3.261 116.561 119.800 0.037 0.000 2.211 264 Q HA 0.207 4.632 4.340 0.141 0.000 0.301 264 Q C 0.282 176.355 176.000 0.120 0.000 0.884 264 Q CA -0.838 55.051 55.803 0.144 0.000 1.115 264 Q CB 0.805 29.683 28.738 0.233 0.000 1.217 264 Q HN 0.041 8.210 8.270 0.010 0.106 0.451 265 E N -0.261 119.951 120.200 0.020 0.000 2.187 265 E HA -0.482 3.866 4.350 -0.004 0.000 0.199 265 E C 1.399 177.963 176.600 -0.059 0.000 1.004 265 E CA 3.859 60.249 56.400 -0.016 0.000 0.813 265 E CB -0.810 28.868 29.700 -0.038 0.000 0.736 265 E HN 0.429 8.721 8.360 0.004 0.070 0.468 266 S N -1.192 114.422 115.700 -0.143 0.000 2.440 266 S HA -0.261 4.069 4.470 -0.232 0.000 0.238 266 S C 1.027 175.366 174.600 -0.435 0.000 1.010 266 S CA 2.576 60.581 58.200 -0.326 0.000 0.972 266 S CB -0.353 62.555 63.200 -0.488 0.000 0.774 266 S HN 0.112 8.325 8.310 -0.112 0.030 0.501 267 F N -2.346 117.579 119.950 -0.042 0.000 2.717 267 F HA 0.164 4.667 4.527 -0.040 0.000 0.295 267 F C 0.296 176.059 175.800 -0.062 0.000 1.117 267 F CA 1.361 59.333 58.000 -0.046 0.000 1.361 267 F CB 0.508 39.483 39.000 -0.042 0.000 1.112 267 F HN 0.016 8.166 8.300 0.026 0.165 0.594 268 I N 1.258 121.874 120.570 0.078 0.000 2.202 268 I HA -0.640 3.532 4.170 0.003 0.000 0.242 268 I C 1.439 177.546 176.117 -0.016 0.000 1.091 268 I CA 4.317 65.624 61.300 0.012 0.000 1.368 268 I CB -0.465 37.530 38.000 -0.009 0.000 1.058 268 I HN -0.181 7.927 8.210 0.062 0.140 0.410 269 E N -0.929 119.255 120.200 -0.028 0.000 2.023 269 E HA -0.192 4.142 4.350 -0.027 0.000 0.196 269 E C -0.257 176.329 176.600 -0.024 0.000 1.003 269 E CA 4.549 60.930 56.400 -0.032 0.000 0.809 269 E CB -3.062 26.609 29.700 -0.049 0.000 0.755 269 E HN -0.400 7.938 8.360 -0.037 0.000 0.449 270 P HA -0.131 4.283 4.420 -0.010 0.000 0.218 270 P C 1.425 178.721 177.300 -0.007 0.000 1.149 270 P CA 2.263 65.359 63.100 -0.005 0.000 0.817 270 P CB -0.385 31.323 31.700 0.014 0.000 0.785 271 L N -0.630 120.579 121.223 -0.025 0.000 2.005 271 L HA -0.361 3.908 4.340 -0.118 0.000 0.207 271 L C 0.952 177.760 176.870 -0.103 0.000 1.072 271 L CA 3.340 58.115 54.840 -0.107 0.000 0.744 271 L CB -0.664 41.299 42.059 -0.160 0.000 0.895 271 L HN -0.372 7.755 8.230 -0.004 0.100 0.433 272 A N -1.688 121.099 122.820 -0.055 0.000 1.940 272 A HA -0.475 3.847 4.320 0.004 0.000 0.219 272 A C 1.929 179.533 177.584 0.034 0.000 1.176 272 A CA 3.456 55.492 52.037 -0.002 0.000 0.631 272 A CB -0.924 18.083 19.000 0.011 0.000 0.814 272 A HN 0.699 8.713 8.150 -0.049 0.108 0.446 273 E N -2.165 118.044 120.200 0.016 0.000 2.031 273 E HA -0.348 4.022 4.350 0.034 0.000 0.193 273 E C 2.621 179.249 176.600 0.046 0.000 0.994 273 E CA 3.388 59.802 56.400 0.024 0.000 0.800 273 E CB -0.405 29.294 29.700 -0.001 0.000 0.752 273 E HN -0.096 8.253 8.360 -0.002 0.009 0.447 274 T N 2.231 116.807 114.554 0.037 0.000 2.720 274 T HA -0.262 4.132 4.350 0.072 0.000 0.268 274 T C 2.231 177.006 174.700 0.124 0.000 1.037 274 T CA 4.850 66.992 62.100 0.069 0.000 1.144 274 T CB -0.358 68.543 68.868 0.055 0.000 0.864 274 T HN 0.057 8.195 8.240 0.013 0.110 0.444 275 I N 2.111 122.747 120.570 0.110 0.000 2.127 275 I HA -0.498 3.852 4.170 0.300 0.000 0.241 275 I C 2.193 178.444 176.117 0.224 0.000 1.075 275 I CA 4.383 65.807 61.300 0.206 0.000 1.334 275 I CB -0.298 37.809 38.000 0.178 0.000 1.040 275 I HN 0.654 8.777 8.210 0.037 0.109 0.405 276 T N 1.140 115.815 114.554 0.202 0.000 2.708 276 T HA -0.447 4.061 4.350 0.263 0.000 0.266 276 T C 2.028 176.917 174.700 0.314 0.000 1.037 276 T CA 4.907 67.158 62.100 0.251 0.000 1.146 276 T CB -0.707 68.304 68.868 0.237 0.000 0.865 276 T HN -0.132 8.204 8.240 0.160 0.000 0.435 277 D N 1.688 122.246 120.400 0.263 0.000 2.088 277 D HA -0.274 4.689 4.640 0.538 0.000 0.191 277 D C 2.173 178.653 176.300 0.300 0.000 0.992 277 D CA 3.374 57.557 54.000 0.305 0.000 0.831 277 D CB -0.073 40.788 40.800 0.101 0.000 0.973 277 D HN 0.029 8.505 8.370 0.176 0.000 0.447 278 V N -0.080 119.958 119.914 0.206 0.000 2.295 278 V HA -0.444 3.768 4.120 0.154 0.000 0.246 278 V C 2.039 178.220 176.094 0.145 0.000 1.049 278 V CA 4.753 67.155 62.300 0.171 0.000 1.024 278 V CB -0.115 31.811 31.823 0.171 0.000 0.648 278 V HN -0.032 8.271 8.190 0.188 0.000 0.447 279 L N -0.106 121.216 121.223 0.166 0.000 2.013 279 L HA -0.425 3.980 4.340 0.109 0.000 0.212 279 L C 1.874 178.750 176.870 0.011 0.000 1.073 279 L CA 3.717 58.625 54.840 0.112 0.000 0.753 279 L CB -0.219 41.935 42.059 0.158 0.000 0.890 279 L HN -0.096 8.256 8.230 0.204 0.000 0.432 280 V N -1.190 118.745 119.914 0.036 0.000 2.407 280 V HA -0.500 3.532 4.120 -0.147 0.000 0.245 280 V C 2.324 178.328 176.094 -0.150 0.000 1.041 280 V CA 4.148 66.378 62.300 -0.117 0.000 1.040 280 V CB -0.367 31.306 31.823 -0.251 0.000 0.671 280 V HN 0.032 8.307 8.190 0.142 0.000 0.455 281 R N -0.339 120.158 120.500 -0.005 0.000 2.103 281 R HA -0.349 3.991 4.340 -0.000 0.000 0.242 281 R C 2.486 178.776 176.300 -0.017 0.000 1.142 281 R CA 3.744 59.867 56.100 0.038 0.000 0.960 281 R CB -0.048 30.348 30.300 0.159 0.000 0.858 281 R HN 0.345 8.582 8.270 0.126 0.109 0.439 282 T N -2.940 111.597 114.554 -0.029 0.000 3.148 282 T HA -0.059 4.265 4.350 -0.043 0.000 0.253 282 T C 0.262 174.873 174.700 -0.148 0.000 1.134 282 T CA 1.171 63.232 62.100 -0.065 0.000 1.051 282 T CB -0.149 68.694 68.868 -0.042 0.000 0.959 282 T HN -0.396 7.842 8.240 -0.005 0.000 0.525 283 K N 0.264 120.562 120.400 -0.170 0.000 3.209 283 K HA 0.350 4.552 4.320 -0.196 0.000 0.202 283 K C -1.158 175.367 176.600 -0.125 0.000 1.109 283 K CA -1.064 55.097 56.287 -0.210 0.000 0.968 283 K CB 0.897 33.166 32.500 -0.385 0.000 0.732 283 K HN -0.349 7.608 8.250 -0.141 0.208 0.450 284 R N 1.029 121.464 120.500 -0.108 0.000 2.075 284 R HA -0.444 3.803 4.340 -0.154 0.000 0.230 284 R C 0.724 176.987 176.300 -0.061 0.000 1.140 284 R CA 4.836 60.871 56.100 -0.108 0.000 0.928 284 R CB -0.046 30.196 30.300 -0.096 0.000 0.834 284 R HN -0.516 7.695 8.270 -0.100 0.000 0.429 285 D N -1.488 118.890 120.400 -0.037 0.000 2.104 285 D HA -0.282 4.329 4.640 -0.048 0.000 0.194 285 D C 1.490 177.769 176.300 -0.034 0.000 0.994 285 D CA 3.748 57.727 54.000 -0.034 0.000 0.830 285 D CB -0.839 39.945 40.800 -0.026 0.000 0.959 285 D HN 0.386 8.733 8.370 -0.038 0.000 0.452 286 W N -1.672 119.516 121.300 -0.187 0.000 2.338 286 W HA -0.353 4.189 4.660 -0.197 0.000 0.304 286 W C 1.377 177.759 176.519 -0.229 0.000 1.212 286 W CA 3.705 60.910 57.345 -0.233 0.000 1.264 286 W CB 0.219 29.480 29.460 -0.331 0.000 1.142 286 W HN -0.338 7.912 8.180 0.117 0.000 0.512 287 L N -2.836 118.447 121.223 0.100 0.000 2.056 287 L HA -0.331 4.087 4.340 0.130 0.000 0.207 287 L C 2.101 178.954 176.870 -0.028 0.000 1.078 287 L CA 2.813 57.676 54.840 0.039 0.000 0.749 287 L CB -0.685 41.350 42.059 -0.039 0.000 0.901 287 L HN -0.266 8.011 8.230 0.080 0.000 0.433 288 V N -0.540 119.343 119.914 -0.051 0.000 2.515 288 V HA -0.461 3.648 4.120 -0.018 0.000 0.250 288 V C 2.427 178.476 176.094 -0.076 0.000 1.058 288 V CA 3.859 66.132 62.300 -0.046 0.000 1.064 288 V CB 0.003 31.801 31.823 -0.042 0.000 0.675 288 V HN 0.198 8.356 8.190 -0.052 0.000 0.461 289 K N -0.617 119.697 120.400 -0.143 0.000 2.228 289 K HA -0.173 4.068 4.320 -0.132 0.000 0.202 289 K C 1.313 177.774 176.600 -0.231 0.000 1.051 289 K CA 2.243 58.415 56.287 -0.192 0.000 0.960 289 K CB 0.002 32.345 32.500 -0.262 0.000 0.743 289 K HN -0.037 8.120 8.250 -0.155 0.000 0.458 290 Q N -1.569 118.066 119.800 -0.275 0.000 2.228 290 Q HA 0.042 4.236 4.340 -0.243 0.000 0.211 290 Q C -1.317 174.690 176.000 0.012 0.000 0.890 290 Q CA -1.382 54.296 55.803 -0.209 0.000 0.953 290 Q CB -0.630 27.898 28.738 -0.350 0.000 1.053 290 Q HN -0.555 7.425 8.270 -0.274 0.125 0.471 291 R N -4.160 116.339 120.500 -0.001 0.000 4.000 291 R HA -0.526 3.835 4.340 0.035 0.000 0.362 291 R C -0.261 176.102 176.300 0.106 0.000 1.183 291 R CA 1.398 57.528 56.100 0.050 0.000 1.011 291 R CB -1.757 28.575 30.300 0.053 0.000 1.501 291 R HN -0.533 7.606 8.270 -0.047 0.103 0.553 292 G N -2.224 106.641 108.800 0.107 0.000 2.583 292 G HA2 -0.450 3.596 3.960 0.033 0.000 0.292 292 G HA3 -0.450 3.589 3.960 0.132 0.000 0.292 292 G C -0.488 174.477 174.900 0.109 0.000 1.203 292 G CA 0.766 45.922 45.100 0.094 0.000 0.987 292 G HN 0.025 8.293 8.290 0.077 0.068 0.554 293 W N 2.830 124.233 121.300 0.171 0.000 2.465 293 W HA -0.137 4.671 4.660 0.247 0.000 0.268 293 W C 1.376 178.007 176.519 0.186 0.000 1.242 293 W CA 2.425 59.893 57.345 0.204 0.000 1.248 293 W CB -0.118 29.426 29.460 0.139 0.000 1.118 293 W HN 0.182 8.614 8.180 0.419 0.000 0.587 294 D N -0.491 120.081 120.400 0.286 0.000 2.097 294 D HA -0.311 4.411 4.640 0.137 0.000 0.195 294 D C 2.305 178.643 176.300 0.064 0.000 0.989 294 D CA 5.059 59.148 54.000 0.149 0.000 0.827 294 D CB -0.242 40.627 40.800 0.115 0.000 0.966 294 D HN -0.492 8.015 8.370 0.286 0.036 0.456 295 G N -1.970 106.881 108.800 0.086 0.000 2.422 295 G HA2 -0.245 3.732 3.960 0.029 0.000 0.218 295 G HA3 -0.245 4.000 3.960 0.155 -0.192 0.218 295 G C 0.935 175.741 174.900 -0.157 0.000 1.140 295 G CA 1.520 46.651 45.100 0.053 0.000 0.775 295 G HN -0.622 7.748 8.290 0.134 0.000 0.545 296 F N 3.579 123.227 119.950 -0.504 0.000 2.075 296 F HA -0.347 2.838 4.527 -2.237 0.000 0.297 296 F C 1.000 176.568 175.800 -0.386 0.000 1.113 296 F CA 2.477 59.836 58.000 -1.069 0.000 1.218 296 F CB 0.365 38.821 39.000 -0.906 0.000 0.984 296 F HN -0.574 7.639 8.300 0.005 0.090 0.472 297 V N -3.056 116.463 119.914 -0.658 0.000 2.343 297 V HA -0.503 2.897 4.120 -1.201 0.000 0.247 297 V C 1.526 177.157 176.094 -0.771 0.000 1.051 297 V CA 3.475 65.263 62.300 -0.854 0.000 1.036 297 V CB -0.600 30.906 31.823 -0.528 0.000 0.654 297 V HN -0.118 7.978 8.190 -0.157 0.000 0.451 298 E N -0.602 119.354 120.200 -0.407 0.000 2.085 298 E HA -0.381 3.853 4.350 -0.193 0.000 0.194 298 E C 2.765 179.262 176.600 -0.173 0.000 0.994 298 E CA 2.960 59.230 56.400 -0.217 0.000 0.801 298 E CB -0.144 29.504 29.700 -0.087 0.000 0.743 298 E HN -0.781 7.401 8.360 -0.296 0.000 0.453 299 F N 1.715 121.428 119.950 -0.396 0.000 2.095 299 F HA -0.324 4.043 4.527 -0.267 0.000 0.298 299 F C 1.391 176.906 175.800 -0.474 0.000 1.104 299 F CA 3.258 60.987 58.000 -0.452 0.000 1.232 299 F CB 0.366 38.942 39.000 -0.706 0.000 0.987 299 F HN -0.501 7.675 8.300 -0.207 0.000 0.475 300 F N -6.524 113.266 119.950 -0.268 0.000 2.811 300 F HA -0.099 4.256 4.527 -0.287 0.000 0.301 300 F C 0.684 176.469 175.800 -0.025 0.000 1.151 300 F CA 1.434 59.308 58.000 -0.210 0.000 1.412 300 F CB -0.616 38.273 39.000 -0.185 0.000 1.113 300 F HN -0.720 7.428 8.300 -0.253 0.000 0.579 301 H N -2.280 116.721 119.070 -0.115 0.000 2.542 301 H HA 0.218 4.739 4.556 -0.057 0.000 0.283 301 H C 0.386 175.649 175.328 -0.108 0.000 1.059 301 H CA -0.825 55.170 56.048 -0.087 0.000 1.162 301 H CB 1.394 31.113 29.762 -0.073 0.000 1.539 301 H HN -0.579 7.460 8.280 -0.048 0.212 0.543 302 V N -2.522 117.353 119.914 -0.065 0.000 3.217 302 V HA -0.270 3.814 4.120 -0.060 0.000 0.264 302 V C 0.301 176.347 176.094 -0.080 0.000 1.135 302 V CA 1.709 63.948 62.300 -0.102 0.000 1.142 302 V CB -0.474 31.228 31.823 -0.201 0.000 0.754 302 V HN -0.819 7.212 8.190 -0.150 0.069 0.484 303 Q N 1.363 121.123 119.800 -0.067 0.000 1.967 303 Q HA -0.259 4.048 4.340 -0.054 0.000 0.202 303 Q C 0.173 176.148 176.000 -0.042 0.000 0.985 303 Q CA 2.515 58.288 55.803 -0.050 0.000 0.839 303 Q CB 0.257 28.975 28.738 -0.033 0.000 0.906 303 Q HN -0.039 8.137 8.270 -0.058 0.059 0.423 304 D N -5.022 115.350 120.400 -0.047 0.000 3.709 304 D HA 0.043 4.662 4.640 -0.036 0.000 0.246 304 D C -1.600 174.661 176.300 -0.064 0.000 1.445 304 D CA 0.559 54.532 54.000 -0.045 0.000 0.861 304 D CB -0.644 40.133 40.800 -0.038 0.000 1.433 304 D HN -0.457 7.880 8.370 -0.055 0.000 0.723 305 L N -0.329 120.855 121.223 -0.065 0.000 2.437 305 L HA 0.324 4.609 4.340 -0.092 0.000 0.188 305 L C -0.012 176.843 176.870 -0.024 0.000 1.123 305 L CA 0.760 55.544 54.840 -0.093 0.000 0.981 305 L CB 2.958 44.862 42.059 -0.259 0.000 1.935 305 L HN -0.449 7.756 8.230 -0.041 0.000 0.494 306 E N -1.372 118.842 120.200 0.024 0.000 4.172 306 E HA 0.141 4.504 4.350 0.021 0.000 0.197 306 E C -0.952 175.664 176.600 0.027 0.000 1.088 306 E CA -0.316 56.110 56.400 0.042 0.000 1.461 306 E CB 0.987 30.739 29.700 0.087 0.000 1.180 306 E HN -0.230 8.151 8.360 0.036 0.000 0.419 307 G N -1.318 107.484 108.800 0.004 0.000 2.590 307 G HA2 0.316 4.270 3.960 -0.011 0.000 0.310 307 G HA3 0.316 4.259 3.960 -0.030 0.000 0.310 307 G C -1.425 173.466 174.900 -0.015 0.000 1.347 307 G CA -0.221 44.871 45.100 -0.014 0.000 0.963 307 G HN -0.302 7.987 8.290 -0.003 0.000 0.494 308 G N 0.000 108.793 108.800 -0.012 0.000 5.446 308 G HA2 0.000 nan 3.960 nan 0.000 0.244 308 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 308 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 308 G HN 0.000 8.284 8.290 -0.010 0.000 0.925