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 3oak_1_A DATA FIRST_RESID 142 DATA SEQUENCE GIDPFTDDLE QYLDEKILRL KDEMNIAAQL DIDTLNKRIE TGDTSLIAMQ DATA SEQUENCE KVKLLPKVVS VLSKANLADT ILDNNLLQSV RIWLEPLPDG SLPSFEIQKS DATA SEQUENCE LFAALNDLPV KTEHLKESGL GRVVIFYTKS KRVEAQLARL AEKLIAEWTR DATA SEQUENCE P 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 142 G C 0.000 174.883 174.900 -0.029 0.000 0.946 142 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 143 I N -2.593 117.955 120.570 -0.036 0.000 2.634 143 I HA -0.027 4.126 4.170 -0.028 0.000 0.284 143 I C -0.962 175.133 176.117 -0.038 0.000 1.124 143 I CA -0.014 61.266 61.300 -0.035 0.000 1.417 143 I CB 0.530 38.506 38.000 -0.040 0.000 1.396 143 I HN -0.818 7.368 8.210 -0.039 0.000 0.571 144 D N 7.353 127.738 120.400 -0.025 0.000 2.347 144 D HA 0.379 5.009 4.640 -0.016 0.000 0.235 144 D C -0.375 175.875 176.300 -0.085 0.000 1.149 144 D CA -3.534 50.456 54.000 -0.017 0.000 0.850 144 D CB 0.828 41.651 40.800 0.038 0.000 1.061 144 D HN 0.368 8.729 8.370 -0.015 0.000 0.487 145 P HA -0.144 4.100 4.420 -0.293 0.000 0.218 145 P C -0.112 176.909 177.300 -0.465 0.000 1.148 145 P CA 1.565 64.403 63.100 -0.437 0.000 0.822 145 P CB 0.223 31.471 31.700 -0.753 0.000 0.784 146 F N -3.502 116.449 119.950 0.003 0.000 2.663 146 F HA 0.164 4.693 4.527 0.003 0.000 0.299 146 F C 0.251 176.053 175.800 0.004 0.000 1.143 146 F CA -0.933 57.069 58.000 0.003 0.000 1.387 146 F CB -0.629 38.372 39.000 0.002 0.000 1.019 146 F HN -0.668 7.735 8.300 -0.165 -0.203 0.523 147 T N -2.610 112.000 114.554 0.094 0.000 2.952 147 T HA 0.245 4.645 4.350 0.083 0.000 0.286 147 T C -0.788 173.936 174.700 0.040 0.000 1.024 147 T CA -2.442 59.699 62.100 0.068 0.000 1.029 147 T CB 2.208 71.105 68.868 0.049 0.000 1.094 147 T HN -0.635 7.549 8.240 0.033 0.076 0.515 148 D N -0.261 120.162 120.400 0.038 0.000 2.414 148 D HA -0.062 4.592 4.640 0.024 0.000 0.251 148 D C 0.764 177.080 176.300 0.026 0.000 1.252 148 D CA -1.442 52.574 54.000 0.027 0.000 0.999 148 D CB 0.565 41.379 40.800 0.023 0.000 1.093 148 D HN 0.025 8.420 8.370 0.041 0.000 0.515 149 D N -1.490 118.922 120.400 0.020 0.000 2.117 149 D HA -0.257 4.404 4.640 0.035 0.000 0.197 149 D C 1.885 178.221 176.300 0.060 0.000 0.987 149 D CA 3.464 57.482 54.000 0.030 0.000 0.829 149 D CB -0.229 40.577 40.800 0.009 0.000 0.961 149 D HN 0.301 8.678 8.370 0.013 0.000 0.460 150 L N 0.128 121.371 121.223 0.034 0.000 2.017 150 L HA -0.298 4.064 4.340 0.038 0.000 0.208 150 L C 1.302 178.239 176.870 0.113 0.000 1.073 150 L CA 2.897 57.767 54.840 0.050 0.000 0.745 150 L CB -0.150 41.914 42.059 0.008 0.000 0.894 150 L HN -0.612 7.627 8.230 0.016 0.000 0.432 151 E N -1.311 118.931 120.200 0.070 0.000 2.110 151 E HA -0.511 3.876 4.350 0.062 0.000 0.193 151 E C 2.288 178.924 176.600 0.060 0.000 0.988 151 E CA 3.339 59.775 56.400 0.060 0.000 0.804 151 E CB -0.127 29.597 29.700 0.040 0.000 0.745 151 E HN -0.609 8.017 8.360 0.052 -0.235 0.458 152 Q N -1.246 118.591 119.800 0.061 0.000 2.119 152 Q HA -0.314 4.033 4.340 0.013 0.000 0.201 152 Q C 2.461 178.496 176.000 0.057 0.000 0.972 152 Q CA 2.951 58.778 55.803 0.040 0.000 0.847 152 Q CB 0.160 28.915 28.738 0.028 0.000 0.903 152 Q HN -0.574 7.732 8.270 0.060 0.000 0.433 153 Y N 1.389 121.677 120.300 -0.020 0.000 2.200 153 Y HA -0.412 4.126 4.550 -0.021 0.000 0.290 153 Y C 1.511 177.398 175.900 -0.022 0.000 1.137 153 Y CA 3.748 61.836 58.100 -0.020 0.000 1.163 153 Y CB 0.136 38.587 38.460 -0.016 0.000 0.988 153 Y HN -0.089 8.237 8.280 0.243 0.099 0.518 154 L N -2.066 119.196 121.223 0.064 0.000 2.044 154 L HA -0.496 3.785 4.340 -0.099 0.000 0.205 154 L C 2.146 178.959 176.870 -0.094 0.000 1.075 154 L CA 3.180 58.001 54.840 -0.030 0.000 0.747 154 L CB -0.634 41.458 42.059 0.054 0.000 0.903 154 L HN -0.374 7.964 8.230 0.181 0.000 0.435 155 D N -0.645 119.722 120.400 -0.056 0.000 2.116 155 D HA -0.358 4.243 4.640 -0.065 0.000 0.193 155 D C 2.618 178.856 176.300 -0.104 0.000 0.998 155 D CA 3.567 57.527 54.000 -0.067 0.000 0.836 155 D CB -0.740 40.036 40.800 -0.040 0.000 0.951 155 D HN -0.255 8.102 8.370 -0.022 0.000 0.449 156 E N -1.436 118.686 120.200 -0.130 0.000 2.118 156 E HA -0.345 3.936 4.350 -0.114 0.000 0.195 156 E C 2.220 178.701 176.600 -0.198 0.000 0.992 156 E CA 2.725 59.033 56.400 -0.153 0.000 0.804 156 E CB -0.492 29.112 29.700 -0.160 0.000 0.741 156 E HN -0.146 8.142 8.360 -0.120 0.000 0.458 157 K N -0.176 120.054 120.400 -0.284 0.000 2.057 157 K HA -0.256 3.901 4.320 -0.273 0.000 0.207 157 K C 2.580 179.078 176.600 -0.169 0.000 1.049 157 K CA 3.135 59.258 56.287 -0.273 0.000 0.931 157 K CB -0.139 32.162 32.500 -0.332 0.000 0.714 157 K HN -0.523 7.424 8.250 -0.328 0.106 0.440 158 I N -0.275 120.208 120.570 -0.145 0.000 2.353 158 I HA -0.314 3.782 4.170 -0.123 0.000 0.248 158 I C 1.905 177.955 176.117 -0.112 0.000 1.119 158 I CA 2.218 63.445 61.300 -0.121 0.000 1.417 158 I CB -0.130 37.806 38.000 -0.107 0.000 1.078 158 I HN -0.526 7.596 8.210 -0.147 0.000 0.421 159 L N -0.597 120.564 121.223 -0.103 0.000 2.141 159 L HA -0.426 3.865 4.340 -0.082 0.000 0.209 159 L C 2.224 179.045 176.870 -0.081 0.000 1.094 159 L CA 3.155 57.944 54.840 -0.085 0.000 0.763 159 L CB -0.760 41.256 42.059 -0.073 0.000 0.908 159 L HN 0.087 8.253 8.230 -0.108 0.000 0.437 160 R N -0.510 119.936 120.500 -0.091 0.000 2.075 160 R HA -0.300 4.002 4.340 -0.063 0.000 0.232 160 R C 2.304 178.560 176.300 -0.073 0.000 1.126 160 R CA 3.462 59.516 56.100 -0.077 0.000 0.963 160 R CB -0.084 30.163 30.300 -0.089 0.000 0.858 160 R HN -0.199 8.007 8.270 -0.107 0.000 0.435 161 L N -0.155 121.012 121.223 -0.093 0.000 2.093 161 L HA -0.125 4.332 4.340 -0.085 -0.169 0.208 161 L C 1.372 178.173 176.870 -0.116 0.000 1.085 161 L CA 2.684 57.462 54.840 -0.103 0.000 0.755 161 L CB -0.264 41.718 42.059 -0.127 0.000 0.904 161 L HN -0.423 7.744 8.230 -0.105 0.000 0.435 162 K N -0.711 119.622 120.400 -0.112 0.000 2.057 162 K HA -0.413 3.818 4.320 -0.149 0.000 0.207 162 K C 1.817 178.377 176.600 -0.068 0.000 1.049 162 K CA 3.895 60.115 56.287 -0.111 0.000 0.931 162 K CB -0.413 32.030 32.500 -0.096 0.000 0.714 162 K HN -0.317 7.857 8.250 -0.106 0.011 0.440 163 D N -0.905 119.467 120.400 -0.047 0.000 2.117 163 D HA -0.236 4.397 4.640 -0.011 0.000 0.198 163 D C 2.105 178.410 176.300 0.007 0.000 0.982 163 D CA 3.225 57.214 54.000 -0.018 0.000 0.828 163 D CB -0.043 40.744 40.800 -0.021 0.000 0.967 163 D HN -0.637 7.701 8.370 -0.054 0.000 0.464 164 E N -0.241 119.960 120.200 0.001 0.000 2.077 164 E HA -0.364 4.011 4.350 0.042 0.000 0.193 164 E C 2.710 179.372 176.600 0.103 0.000 0.989 164 E CA 2.987 59.409 56.400 0.037 0.000 0.800 164 E CB -0.037 29.676 29.700 0.020 0.000 0.746 164 E HN -0.404 7.944 8.360 -0.020 0.000 0.452 165 M N -1.147 118.492 119.600 0.065 0.000 2.117 165 M HA -0.412 4.321 4.480 0.421 0.000 0.262 165 M C 2.584 179.092 176.300 0.347 0.000 1.065 165 M CA 4.207 59.616 55.300 0.182 0.000 1.114 165 M CB -0.151 32.269 32.600 -0.301 0.000 1.361 165 M HN 0.113 8.392 8.290 -0.019 0.000 0.408 166 N N 0.163 118.952 118.700 0.148 0.000 2.142 166 N HA -0.232 4.613 4.740 0.175 0.000 0.186 166 N C 2.075 177.657 175.510 0.120 0.000 1.023 166 N CA 2.963 56.093 53.050 0.133 0.000 0.852 166 N CB -0.535 37.986 38.487 0.056 0.000 0.998 166 N HN -0.473 7.950 8.380 0.071 0.000 0.424 167 I N -0.192 120.435 120.570 0.095 0.000 2.226 167 I HA -0.405 3.795 4.170 0.049 0.000 0.245 167 I C 1.651 177.812 176.117 0.074 0.000 1.100 167 I CA 2.431 63.771 61.300 0.067 0.000 1.374 167 I CB -1.460 36.571 38.000 0.050 0.000 1.057 167 I HN -0.007 8.255 8.210 0.086 0.000 0.413 168 A N -0.087 122.807 122.820 0.124 0.000 1.877 168 A HA -0.412 3.929 4.320 0.036 0.000 0.216 168 A C 1.525 179.099 177.584 -0.016 0.000 1.186 168 A CA 3.258 55.340 52.037 0.076 0.000 0.620 168 A CB -0.863 18.237 19.000 0.167 0.000 0.822 168 A HN -0.219 8.036 8.150 0.175 0.000 0.443 169 A N -1.874 120.971 122.820 0.041 0.000 1.877 169 A HA -0.426 3.764 4.320 -0.216 0.000 0.216 169 A C 1.828 179.396 177.584 -0.027 0.000 1.186 169 A CA 2.975 54.977 52.037 -0.058 0.000 0.620 169 A CB -0.843 18.209 19.000 0.087 0.000 0.822 169 A HN -0.222 8.050 8.150 0.204 0.000 0.443 170 Q N -0.735 119.076 119.800 0.018 0.000 2.124 170 Q HA -0.247 4.094 4.340 0.002 0.000 0.202 170 Q C 2.489 178.483 176.000 -0.010 0.000 0.977 170 Q CA 2.507 58.314 55.803 0.006 0.000 0.850 170 Q CB -0.445 28.304 28.738 0.019 0.000 0.901 170 Q HN -0.469 7.829 8.270 0.047 0.000 0.429 171 L N -1.111 120.105 121.223 -0.012 0.000 2.093 171 L HA -0.332 4.000 4.340 -0.014 0.000 0.208 171 L C 2.281 179.128 176.870 -0.037 0.000 1.085 171 L CA 2.925 57.753 54.840 -0.019 0.000 0.755 171 L CB -0.452 41.598 42.059 -0.014 0.000 0.904 171 L HN 0.026 8.254 8.230 -0.004 0.000 0.435 172 D N -0.069 120.293 120.400 -0.063 0.000 2.117 172 D HA -0.230 4.369 4.640 -0.068 0.000 0.198 172 D C 2.631 178.896 176.300 -0.058 0.000 0.982 172 D CA 3.584 57.536 54.000 -0.079 0.000 0.828 172 D CB -0.346 40.373 40.800 -0.134 0.000 0.967 172 D HN -0.405 7.921 8.370 -0.074 0.000 0.464 173 I N 0.186 120.726 120.570 -0.050 0.000 2.208 173 I HA -0.605 3.543 4.170 -0.037 0.000 0.245 173 I C 1.585 177.687 176.117 -0.025 0.000 1.097 173 I CA 4.218 65.497 61.300 -0.035 0.000 1.363 173 I CB -0.146 37.839 38.000 -0.026 0.000 1.051 173 I HN -0.133 8.046 8.210 -0.052 0.000 0.413 174 D N 0.121 120.508 120.400 -0.022 0.000 2.123 174 D HA -0.316 4.316 4.640 -0.014 0.000 0.196 174 D C 2.720 179.009 176.300 -0.017 0.000 0.992 174 D CA 3.776 57.767 54.000 -0.016 0.000 0.833 174 D CB -0.793 39.999 40.800 -0.013 0.000 0.954 174 D HN -0.133 8.223 8.370 -0.022 0.000 0.455 175 T N 2.856 117.397 114.554 -0.022 0.000 2.746 175 T HA -0.353 3.987 4.350 -0.017 0.000 0.267 175 T C 2.235 176.924 174.700 -0.020 0.000 1.039 175 T CA 4.655 66.742 62.100 -0.021 0.000 1.142 175 T CB 0.020 68.871 68.868 -0.027 0.000 0.866 175 T HN -0.461 7.763 8.240 -0.026 0.000 0.444 176 L N -0.539 120.670 121.223 -0.023 0.000 2.217 176 L HA -0.336 3.993 4.340 -0.017 0.000 0.211 176 L C 1.783 178.644 176.870 -0.015 0.000 1.107 176 L CA 2.839 57.667 54.840 -0.020 0.000 0.783 176 L CB -0.451 41.595 42.059 -0.023 0.000 0.919 176 L HN -0.235 7.978 8.230 -0.028 0.000 0.442 177 N N -0.681 118.010 118.700 -0.015 0.000 2.216 177 N HA -0.263 4.470 4.740 -0.011 0.000 0.183 177 N C 1.726 177.230 175.510 -0.010 0.000 1.017 177 N CA 2.709 55.752 53.050 -0.012 0.000 0.861 177 N CB -0.246 38.234 38.487 -0.011 0.000 0.986 177 N HN 0.011 8.381 8.380 -0.017 0.000 0.428 178 K N 0.782 121.176 120.400 -0.010 0.000 2.148 178 K HA -0.333 3.982 4.320 -0.007 0.000 0.204 178 K C 1.967 178.562 176.600 -0.008 0.000 1.050 178 K CA 3.101 59.382 56.287 -0.009 0.000 0.942 178 K CB -0.111 32.383 32.500 -0.009 0.000 0.724 178 K HN 0.260 8.503 8.250 -0.012 0.000 0.446 179 R N -2.369 118.125 120.500 -0.009 0.000 2.236 179 R HA -0.165 4.208 4.340 -0.007 -0.037 0.208 179 R C 1.372 177.668 176.300 -0.006 0.000 1.036 179 R CA 2.579 58.674 56.100 -0.008 0.000 1.001 179 R CB -0.229 30.065 30.300 -0.009 0.000 0.896 179 R HN -0.408 7.734 8.270 -0.011 0.122 0.464 180 I N -1.371 119.195 120.570 -0.007 0.000 2.512 180 I HA -0.276 3.892 4.170 -0.004 0.000 0.247 180 I C 1.637 177.751 176.117 -0.005 0.000 1.094 180 I CA 2.515 63.812 61.300 -0.005 0.000 1.427 180 I CB 0.286 38.282 38.000 -0.006 0.000 1.149 180 I HN -0.543 7.499 8.210 -0.008 0.163 0.438 181 E N -1.309 118.888 120.200 -0.005 0.000 2.049 181 E HA -0.230 4.117 4.350 -0.004 0.000 0.198 181 E C 0.606 177.204 176.600 -0.004 0.000 1.007 181 E CA 2.702 59.100 56.400 -0.004 0.000 0.809 181 E CB 0.325 30.023 29.700 -0.005 0.000 0.749 181 E HN -0.336 8.020 8.360 -0.006 0.000 0.450 182 T N 0.961 115.512 114.554 -0.004 0.000 2.806 182 T HA 0.074 4.422 4.350 -0.003 0.000 0.290 182 T C 0.113 174.811 174.700 -0.004 0.000 0.966 182 T CA -0.248 61.849 62.100 -0.004 0.000 1.060 182 T CB 0.810 69.675 68.868 -0.004 0.000 0.927 182 T HN -0.583 7.654 8.240 -0.005 0.000 0.485 183 G N 3.570 112.368 108.800 -0.003 0.000 3.414 183 G HA2 -0.024 4.082 3.960 -0.003 0.000 0.258 183 G HA3 -0.024 3.934 3.960 -0.002 0.000 0.258 183 G C -1.577 173.321 174.900 -0.003 0.000 1.348 183 G CA -0.576 44.522 45.100 -0.003 0.000 1.319 183 G HN 0.399 8.687 8.290 -0.003 0.000 0.555 184 D N 0.180 120.578 120.400 -0.004 0.000 2.344 184 D HA -0.047 4.591 4.640 -0.003 0.000 0.253 184 D C 0.820 177.117 176.300 -0.004 0.000 1.255 184 D CA -0.391 53.606 54.000 -0.004 0.000 0.894 184 D CB 0.200 40.998 40.800 -0.004 0.000 1.067 184 D HN -0.949 7.330 8.370 -0.004 0.088 0.492 185 T N 4.191 118.743 114.554 -0.003 0.000 3.118 185 T HA -0.098 4.250 4.350 -0.003 0.000 0.260 185 T C 1.337 176.035 174.700 -0.003 0.000 1.139 185 T CA 1.782 63.881 62.100 -0.003 0.000 1.085 185 T CB -0.361 68.506 68.868 -0.002 0.000 0.934 185 T HN 0.225 8.464 8.240 -0.003 0.000 0.518 186 S N 3.116 118.814 115.700 -0.004 0.000 2.461 186 S HA -0.137 4.331 4.470 -0.003 0.000 0.228 186 S C 0.252 174.848 174.600 -0.006 0.000 1.005 186 S CA 1.560 59.757 58.200 -0.004 0.000 0.942 186 S CB -0.158 63.040 63.200 -0.004 0.000 0.776 186 S HN -0.276 8.288 8.310 -0.004 -0.255 0.514 187 L N 3.455 124.674 121.223 -0.007 0.000 2.530 187 L HA -0.045 4.289 4.340 -0.009 0.000 0.273 187 L C -0.837 176.026 176.870 -0.011 0.000 1.141 187 L CA 0.498 55.333 54.840 -0.009 0.000 0.905 187 L CB -1.185 40.868 42.059 -0.010 0.000 1.202 187 L HN -0.947 7.243 8.230 -0.006 0.037 0.473 188 I N -1.456 119.106 120.570 -0.014 0.000 2.646 188 I HA 0.362 4.522 4.170 -0.017 0.000 0.299 188 I C -1.590 174.511 176.117 -0.027 0.000 1.036 188 I CA -1.949 59.341 61.300 -0.017 0.000 1.074 188 I CB 3.269 41.261 38.000 -0.013 0.000 1.258 188 I HN -0.256 7.946 8.210 -0.013 0.000 0.430 189 A N 5.664 128.463 122.820 -0.037 0.000 2.316 189 A HA 0.128 4.416 4.320 -0.054 0.000 0.311 189 A C -0.689 176.853 177.584 -0.070 0.000 1.339 189 A CA -0.112 51.891 52.037 -0.057 0.000 0.960 189 A CB 0.175 19.134 19.000 -0.069 0.000 1.152 189 A HN 0.284 8.413 8.150 -0.034 0.000 0.547 190 M N 1.937 121.497 119.600 -0.066 0.000 2.340 190 M HA 0.231 4.666 4.480 -0.075 0.000 0.345 190 M C 0.468 176.721 176.300 -0.079 0.000 1.008 190 M CA -0.449 54.811 55.300 -0.066 0.000 0.987 190 M CB 0.117 32.695 32.600 -0.035 0.000 1.598 190 M HN 0.482 8.737 8.290 -0.058 0.000 0.569 191 Q N 1.460 121.202 119.800 -0.095 0.000 2.119 191 Q HA -0.238 4.077 4.340 -0.040 0.000 0.201 191 Q C 2.092 178.015 176.000 -0.128 0.000 0.972 191 Q CA 2.874 58.630 55.803 -0.078 0.000 0.847 191 Q CB -0.469 28.235 28.738 -0.057 0.000 0.903 191 Q HN 0.095 8.624 8.270 -0.100 -0.319 0.433 192 K N -0.334 119.868 120.400 -0.329 0.000 2.057 192 K HA -0.272 3.572 4.320 -0.793 0.000 0.206 192 K C 2.320 178.702 176.600 -0.363 0.000 1.050 192 K CA 3.074 58.919 56.287 -0.737 0.000 0.935 192 K CB -0.240 31.503 32.500 -1.262 0.000 0.715 192 K HN -0.546 7.778 8.250 -0.338 -0.277 0.439 193 V N -1.458 118.332 119.914 -0.207 0.000 2.343 193 V HA -0.483 3.614 4.120 -0.039 0.000 0.247 193 V C 2.320 178.421 176.094 0.011 0.000 1.051 193 V CA 3.977 66.239 62.300 -0.063 0.000 1.036 193 V CB -0.253 31.544 31.823 -0.043 0.000 0.654 193 V HN -0.281 7.780 8.190 -0.214 0.000 0.451 194 K N -0.034 120.368 120.400 0.003 0.000 2.103 194 K HA -0.284 4.056 4.320 0.034 0.000 0.207 194 K C 1.126 177.775 176.600 0.082 0.000 1.048 194 K CA 3.024 59.333 56.287 0.035 0.000 0.930 194 K CB -0.016 32.497 32.500 0.021 0.000 0.716 194 K HN -0.351 7.883 8.250 -0.026 0.000 0.444 195 L N -3.184 118.125 121.223 0.144 0.000 2.567 195 L HA 0.079 4.505 4.340 0.143 0.000 0.225 195 L C 0.627 177.658 176.870 0.268 0.000 1.119 195 L CA -0.125 54.846 54.840 0.218 0.000 0.871 195 L CB 0.371 42.621 42.059 0.319 0.000 1.036 195 L HN -0.752 7.440 8.230 0.135 0.120 0.459 196 L N 0.925 122.323 121.223 0.292 0.000 2.042 196 L HA -0.129 4.470 4.340 0.432 0.000 0.210 196 L C -1.679 175.269 176.870 0.131 0.000 1.076 196 L CA 5.308 60.327 54.840 0.297 0.000 0.749 196 L CB -2.569 39.639 42.059 0.249 0.000 0.893 196 L HN -0.760 7.447 8.230 0.229 0.160 0.432 197 P HA -0.278 4.171 4.420 0.049 0.000 0.216 197 P C 1.649 178.968 177.300 0.031 0.000 1.150 197 P CA 3.238 66.370 63.100 0.054 0.000 0.837 197 P CB -0.910 30.819 31.700 0.048 0.000 0.786 198 K N -1.575 118.845 120.400 0.034 0.000 2.057 198 K HA -0.250 4.071 4.320 0.002 0.000 0.206 198 K C 2.206 178.786 176.600 -0.033 0.000 1.050 198 K CA 3.124 59.413 56.287 0.004 0.000 0.935 198 K CB -0.276 32.231 32.500 0.011 0.000 0.715 198 K HN -0.656 7.626 8.250 0.054 0.000 0.439 199 V N -0.188 119.694 119.914 -0.052 0.000 2.358 199 V HA -0.500 3.514 4.120 -0.175 0.000 0.246 199 V C 1.729 177.762 176.094 -0.101 0.000 1.047 199 V CA 4.313 66.525 62.300 -0.145 0.000 1.035 199 V CB 0.086 31.737 31.823 -0.286 0.000 0.658 199 V HN -0.710 7.387 8.190 -0.013 0.086 0.452 200 V N -0.140 119.746 119.914 -0.045 0.000 2.407 200 V HA -0.584 3.511 4.120 -0.042 0.000 0.248 200 V C 1.481 177.560 176.094 -0.026 0.000 1.055 200 V CA 4.759 67.042 62.300 -0.028 0.000 1.049 200 V CB -0.342 31.483 31.823 0.004 0.000 0.662 200 V HN 0.119 8.299 8.190 -0.017 0.000 0.455 201 S N -0.147 115.541 115.700 -0.020 0.000 2.368 201 S HA -0.307 4.158 4.470 -0.009 0.000 0.225 201 S C 2.330 176.914 174.600 -0.027 0.000 1.030 201 S CA 3.128 61.319 58.200 -0.015 0.000 0.999 201 S CB 0.031 63.227 63.200 -0.007 0.000 0.844 201 S HN -0.420 7.881 8.310 -0.015 0.000 0.459 202 V N 2.352 122.238 119.914 -0.046 0.000 2.307 202 V HA -0.422 3.672 4.120 -0.043 0.000 0.245 202 V C 2.055 178.113 176.094 -0.060 0.000 1.045 202 V CA 3.777 66.043 62.300 -0.057 0.000 1.024 202 V CB 0.075 31.849 31.823 -0.081 0.000 0.651 202 V HN -0.707 7.451 8.190 -0.054 0.000 0.449 203 L N -2.889 118.291 121.223 -0.072 0.000 2.191 203 L HA -0.227 4.067 4.340 -0.078 0.000 0.212 203 L C 1.294 178.139 176.870 -0.042 0.000 1.103 203 L CA 2.281 57.079 54.840 -0.070 0.000 0.769 203 L CB -0.238 41.770 42.059 -0.084 0.000 0.908 203 L HN -0.149 8.033 8.230 -0.080 0.000 0.438 204 S N -4.427 111.255 115.700 -0.030 0.000 2.593 204 S HA -0.043 4.419 4.470 -0.012 0.000 0.217 204 S C -0.024 174.570 174.600 -0.011 0.000 0.966 204 S CA 0.220 58.411 58.200 -0.015 0.000 0.914 204 S CB 0.546 63.741 63.200 -0.008 0.000 0.776 204 S HN -0.553 7.708 8.310 -0.031 0.030 0.523 205 K N 3.279 123.670 120.400 -0.016 0.000 2.263 205 K HA 0.136 4.453 4.320 -0.004 0.000 0.282 205 K C 0.168 176.762 176.600 -0.010 0.000 1.089 205 K CA -1.079 55.203 56.287 -0.009 0.000 0.907 205 K CB 0.267 32.762 32.500 -0.008 0.000 1.148 205 K HN -0.823 7.365 8.250 -0.023 0.048 0.470 206 A N 7.359 130.176 122.820 -0.004 0.000 1.948 206 A HA -0.369 3.948 4.320 -0.005 0.000 0.220 206 A C 1.039 178.621 177.584 -0.004 0.000 1.177 206 A CA 3.382 55.418 52.037 -0.003 0.000 0.636 206 A CB -0.572 18.430 19.000 0.003 0.000 0.815 206 A HN 0.853 9.002 8.150 -0.001 0.000 0.449 207 N N -4.427 114.272 118.700 -0.001 0.000 2.521 207 N HA -0.134 4.607 4.740 0.001 0.000 0.188 207 N C 0.263 175.771 175.510 -0.002 0.000 1.146 207 N CA 1.490 54.541 53.050 0.001 0.000 0.893 207 N CB -1.148 37.343 38.487 0.007 0.000 0.975 207 N HN 0.239 8.608 8.380 0.000 0.011 0.451 208 L N -3.504 117.711 121.223 -0.012 0.000 2.693 208 L HA 0.304 4.634 4.340 -0.017 0.000 0.235 208 L C 0.356 177.201 176.870 -0.041 0.000 1.127 208 L CA -0.578 54.248 54.840 -0.023 0.000 0.914 208 L CB -0.032 42.009 42.059 -0.029 0.000 1.193 208 L HN -0.148 7.894 8.230 -0.013 0.180 0.502 209 A N 2.032 124.830 122.820 -0.037 0.000 1.873 209 A HA -0.494 3.786 4.320 -0.067 0.000 0.218 209 A C 1.218 178.758 177.584 -0.074 0.000 1.193 209 A CA 4.181 56.186 52.037 -0.054 0.000 0.629 209 A CB -0.782 18.199 19.000 -0.033 0.000 0.826 209 A HN -0.367 7.661 8.150 -0.026 0.107 0.447 210 D N -3.272 117.099 120.400 -0.047 0.000 2.104 210 D HA -0.321 4.288 4.640 -0.051 0.000 0.194 210 D C 2.200 178.464 176.300 -0.061 0.000 0.994 210 D CA 3.927 57.900 54.000 -0.045 0.000 0.830 210 D CB -0.826 39.966 40.800 -0.014 0.000 0.959 210 D HN 0.463 8.815 8.370 -0.031 0.000 0.452 211 T N 2.501 117.024 114.554 -0.052 0.000 2.777 211 T HA -0.308 4.015 4.350 -0.046 0.000 0.266 211 T C 2.016 176.665 174.700 -0.085 0.000 1.040 211 T CA 4.432 66.499 62.100 -0.055 0.000 1.141 211 T CB 0.085 68.927 68.868 -0.043 0.000 0.868 211 T HN -0.825 7.390 8.240 -0.042 0.000 0.444 212 I N 1.620 122.130 120.570 -0.101 0.000 2.127 212 I HA -0.567 3.528 4.170 -0.124 0.000 0.241 212 I C 1.473 177.484 176.117 -0.175 0.000 1.075 212 I CA 4.438 65.660 61.300 -0.130 0.000 1.334 212 I CB -0.187 37.736 38.000 -0.128 0.000 1.040 212 I HN -0.063 8.093 8.210 -0.090 0.000 0.405 213 L N -1.724 119.358 121.223 -0.236 0.000 2.056 213 L HA -0.432 3.628 4.340 -0.467 0.000 0.207 213 L C 2.615 179.331 176.870 -0.257 0.000 1.078 213 L CA 3.151 57.735 54.840 -0.428 0.000 0.749 213 L CB -0.603 41.017 42.059 -0.731 0.000 0.901 213 L HN -0.144 7.960 8.230 -0.210 0.000 0.433 214 D N -0.777 119.547 120.400 -0.126 0.000 2.178 214 D HA -0.133 4.511 4.640 0.006 0.000 0.201 214 D C 1.521 177.798 176.300 -0.038 0.000 0.980 214 D CA 2.877 56.855 54.000 -0.037 0.000 0.842 214 D CB -0.342 40.446 40.800 -0.019 0.000 0.948 214 D HN 0.218 8.516 8.370 -0.120 0.000 0.472 215 N N -3.278 115.382 118.700 -0.066 0.000 2.268 215 N HA 0.042 4.756 4.740 -0.044 0.000 0.204 215 N C -0.777 174.693 175.510 -0.067 0.000 1.124 215 N CA -0.150 52.864 53.050 -0.060 0.000 0.838 215 N CB 0.679 39.125 38.487 -0.067 0.000 0.994 215 N HN -0.586 7.719 8.380 -0.087 0.023 0.489 216 N N -1.301 117.355 118.700 -0.074 0.000 2.735 216 N HA -0.351 4.344 4.740 -0.076 0.000 0.248 216 N C 0.769 176.223 175.510 -0.095 0.000 1.083 216 N CA 0.935 53.942 53.050 -0.072 0.000 0.703 216 N CB -0.985 37.476 38.487 -0.043 0.000 1.005 216 N HN -0.514 7.759 8.380 -0.080 0.059 0.550 217 L N -0.584 120.566 121.223 -0.121 0.000 2.127 217 L HA -0.326 3.930 4.340 -0.139 0.000 0.211 217 L C 0.427 177.205 176.870 -0.152 0.000 1.089 217 L CA 2.595 57.350 54.840 -0.143 0.000 0.757 217 L CB -0.053 41.911 42.059 -0.159 0.000 0.899 217 L HN -0.624 7.531 8.230 -0.126 0.000 0.434 218 L N -4.642 116.497 121.223 -0.139 0.000 2.261 218 L HA -0.491 3.765 4.340 -0.139 0.000 0.216 218 L C 1.889 178.699 176.870 -0.100 0.000 1.114 218 L CA 2.087 56.851 54.840 -0.127 0.000 0.777 218 L CB -1.299 40.687 42.059 -0.122 0.000 0.910 218 L HN -0.052 8.075 8.230 -0.140 0.019 0.440 219 Q N 0.014 119.763 119.800 -0.085 0.000 2.119 219 Q HA -0.321 4.141 4.340 -0.045 -0.149 0.201 219 Q C 2.276 178.242 176.000 -0.057 0.000 0.972 219 Q CA 3.267 59.036 55.803 -0.057 0.000 0.847 219 Q CB -0.223 28.489 28.738 -0.044 0.000 0.903 219 Q HN -0.251 7.827 8.270 -0.088 0.139 0.433 220 S N 0.204 115.843 115.700 -0.101 0.000 2.383 220 S HA -0.205 4.230 4.470 -0.059 0.000 0.227 220 S C 2.063 176.547 174.600 -0.195 0.000 1.026 220 S CA 3.332 61.450 58.200 -0.136 0.000 0.981 220 S CB -0.420 62.647 63.200 -0.221 0.000 0.818 220 S HN -0.512 7.639 8.310 -0.119 0.088 0.472 221 V N 2.948 122.730 119.914 -0.219 0.000 2.287 221 V HA -0.602 3.370 4.120 -0.246 0.000 0.248 221 V C 1.229 177.302 176.094 -0.036 0.000 1.053 221 V CA 4.531 66.724 62.300 -0.179 0.000 1.027 221 V CB -0.381 31.335 31.823 -0.178 0.000 0.646 221 V HN -0.703 7.359 8.190 -0.212 0.000 0.447 222 R N -0.913 119.573 120.500 -0.023 0.000 2.083 222 R HA -0.351 4.008 4.340 0.033 0.000 0.237 222 R C 2.435 178.786 176.300 0.085 0.000 1.137 222 R CA 3.191 59.309 56.100 0.030 0.000 0.951 222 R CB -0.291 30.021 30.300 0.021 0.000 0.851 222 R HN -0.474 7.768 8.270 -0.047 0.000 0.434 223 I N -2.049 118.579 120.570 0.096 0.000 2.264 223 I HA -0.347 4.076 4.170 0.103 -0.191 0.248 223 I C 3.021 179.289 176.117 0.251 0.000 1.111 223 I CA 3.505 64.893 61.300 0.147 0.000 1.382 223 I CB -0.212 37.879 38.000 0.151 0.000 1.060 223 I HN -0.561 7.687 8.210 0.064 0.000 0.418 224 W N -2.059 119.225 121.300 -0.027 0.000 2.402 224 W HA -0.241 4.411 4.660 -0.013 0.000 0.286 224 W C 1.191 177.707 176.519 -0.004 0.000 1.221 224 W CA 3.076 60.406 57.345 -0.025 0.000 1.257 224 W CB -0.381 29.048 29.460 -0.051 0.000 1.120 224 W HN -0.538 7.889 8.180 0.412 0.000 0.551 225 L N -6.681 114.666 121.223 0.206 0.000 2.418 225 L HA -0.091 4.366 4.340 0.194 0.000 0.218 225 L C 0.019 177.074 176.870 0.307 0.000 1.125 225 L CA 0.724 55.683 54.840 0.198 0.000 0.835 225 L CB -0.199 41.883 42.059 0.039 0.000 0.953 225 L HN -0.794 7.450 8.230 0.182 0.095 0.454 226 E N -0.890 119.411 120.200 0.169 0.000 2.392 226 E HA 0.028 4.405 4.350 0.045 0.000 0.264 226 E C -1.506 175.095 176.600 0.002 0.000 1.024 226 E CA -1.345 55.089 56.400 0.058 0.000 0.903 226 E CB -0.077 29.626 29.700 0.006 0.000 0.963 226 E HN -0.971 7.436 8.360 0.144 0.039 0.432 227 P HA -0.116 4.410 4.420 0.001 -0.106 0.267 227 P C -0.943 176.316 177.300 -0.068 0.000 1.200 227 P CA -0.013 63.026 63.100 -0.103 0.000 0.772 227 P CB 0.554 32.096 31.700 -0.262 0.000 0.855 228 L N 1.905 123.111 121.223 -0.028 0.000 2.479 228 L HA 0.250 4.569 4.340 -0.034 0.000 0.248 228 L C 0.570 177.421 176.870 -0.032 0.000 1.205 228 L CA -1.306 53.516 54.840 -0.030 0.000 0.817 228 L CB -1.345 40.702 42.059 -0.021 0.000 1.162 228 L HN 0.247 8.473 8.230 -0.006 0.000 0.486 229 P HA -0.167 4.236 4.420 -0.029 0.000 0.219 229 P C -0.847 176.443 177.300 -0.017 0.000 1.146 229 P CA 1.983 65.069 63.100 -0.024 0.000 0.808 229 P CB -0.081 31.607 31.700 -0.020 0.000 0.779 230 D N -5.640 114.753 120.400 -0.011 0.000 2.325 230 D HA -0.034 4.603 4.640 -0.003 0.000 0.225 230 D C 1.121 177.424 176.300 0.004 0.000 1.096 230 D CA -1.232 52.767 54.000 -0.003 0.000 0.844 230 D CB -1.280 39.519 40.800 -0.001 0.000 0.925 230 D HN -0.129 8.210 8.370 -0.011 0.024 0.513 231 G N -0.384 108.417 108.800 0.001 0.000 2.179 231 G HA2 -0.403 3.559 3.960 0.004 0.000 0.260 231 G HA3 -0.403 3.574 3.960 0.028 0.000 0.260 231 G C -0.240 174.688 174.900 0.046 0.000 0.977 231 G CA 0.323 45.434 45.100 0.019 0.000 0.641 231 G HN 0.051 8.162 8.290 -0.011 0.173 0.533 232 S N 1.107 116.827 115.700 0.033 0.000 2.580 232 S HA 0.023 4.526 4.470 0.055 0.000 0.274 232 S C 0.392 175.030 174.600 0.064 0.000 1.329 232 S CA -0.273 57.954 58.200 0.046 0.000 1.036 232 S CB 1.141 64.358 63.200 0.029 0.000 0.919 232 S HN -0.645 7.861 8.310 0.019 -0.184 0.515 233 L N 1.811 123.089 121.223 0.092 0.000 2.456 233 L HA 0.177 4.605 4.340 0.147 0.000 0.257 233 L C -0.547 176.390 176.870 0.111 0.000 1.162 233 L CA -2.197 52.723 54.840 0.133 0.000 0.808 233 L CB -0.299 41.856 42.059 0.160 0.000 1.136 233 L HN 0.151 8.435 8.230 0.089 0.000 0.466 234 P HA 0.081 4.510 4.420 0.015 0.000 0.274 234 P C -0.975 176.385 177.300 0.101 0.000 1.260 234 P CA -0.724 62.415 63.100 0.065 0.000 0.793 234 P CB 0.626 32.350 31.700 0.040 0.000 1.048 235 S N -1.788 113.952 115.700 0.066 0.000 2.566 235 S HA -0.213 4.336 4.470 0.131 0.000 0.280 235 S C 1.360 176.066 174.600 0.176 0.000 1.343 235 S CA -0.232 58.037 58.200 0.116 0.000 1.036 235 S CB 1.111 64.361 63.200 0.083 0.000 0.866 235 S HN -0.163 8.158 8.310 0.019 0.000 0.526 236 F N 4.457 124.456 119.950 0.081 0.000 2.120 236 F HA -0.375 4.231 4.527 0.132 0.000 0.300 236 F C 0.904 176.762 175.800 0.095 0.000 1.095 236 F CA 4.514 62.574 58.000 0.100 0.000 1.249 236 F CB -0.101 38.944 39.000 0.076 0.000 0.995 236 F HN 0.755 9.272 8.300 0.360 0.000 0.480 237 E N -2.037 118.296 120.200 0.221 0.000 2.085 237 E HA -0.349 4.068 4.350 0.111 0.000 0.194 237 E C 2.645 179.250 176.600 0.008 0.000 0.994 237 E CA 3.765 60.233 56.400 0.113 0.000 0.801 237 E CB -0.895 28.894 29.700 0.148 0.000 0.743 237 E HN 0.359 8.898 8.360 0.298 0.000 0.453 238 I N -0.489 120.101 120.570 0.032 0.000 2.252 238 I HA -0.588 3.633 4.170 0.085 0.000 0.245 238 I C 1.782 177.883 176.117 -0.027 0.000 1.102 238 I CA 4.358 65.686 61.300 0.046 0.000 1.385 238 I CB -0.093 37.940 38.000 0.055 0.000 1.064 238 I HN -0.717 7.526 8.210 0.054 0.000 0.414 239 Q N -1.081 118.683 119.800 -0.060 0.000 2.020 239 Q HA -0.420 3.794 4.340 -0.209 0.000 0.202 239 Q C 2.207 178.149 176.000 -0.096 0.000 0.982 239 Q CA 3.580 59.324 55.803 -0.099 0.000 0.838 239 Q CB -0.243 28.538 28.738 0.071 0.000 0.899 239 Q HN -0.431 7.820 8.270 -0.031 0.000 0.423 240 K N -0.268 119.983 120.400 -0.248 0.000 2.026 240 K HA -0.390 3.868 4.320 -0.103 0.000 0.208 240 K C 2.517 179.076 176.600 -0.069 0.000 1.048 240 K CA 3.338 59.495 56.287 -0.216 0.000 0.929 240 K CB -0.050 32.166 32.500 -0.474 0.000 0.713 240 K HN -0.120 7.876 8.250 -0.422 0.000 0.439 241 S N -0.049 115.610 115.700 -0.069 0.000 2.383 241 S HA -0.266 4.198 4.470 -0.010 0.000 0.229 241 S C 2.405 176.978 174.600 -0.044 0.000 1.030 241 S CA 3.648 61.834 58.200 -0.024 0.000 1.002 241 S CB -0.541 62.663 63.200 0.007 0.000 0.829 241 S HN -0.378 7.882 8.310 -0.083 0.000 0.467 242 L N 0.579 121.736 121.223 -0.109 0.000 2.072 242 L HA -0.306 3.956 4.340 -0.130 0.000 0.205 242 L C 1.926 178.684 176.870 -0.186 0.000 1.079 242 L CA 2.955 57.683 54.840 -0.187 0.000 0.752 242 L CB -0.169 41.716 42.059 -0.291 0.000 0.906 242 L HN -0.535 7.618 8.230 -0.128 0.000 0.436 243 F N -1.472 118.423 119.950 -0.092 0.000 2.171 243 F HA -0.422 4.062 4.527 -0.072 0.000 0.300 243 F C 1.898 177.660 175.800 -0.063 0.000 1.090 243 F CA 3.767 61.712 58.000 -0.092 0.000 1.293 243 F CB -1.055 37.859 39.000 -0.144 0.000 1.013 243 F HN -0.282 7.901 8.300 -0.195 0.000 0.486 244 A N -1.423 121.463 122.820 0.110 0.000 1.898 244 A HA -0.321 4.034 4.320 0.058 0.000 0.216 244 A C 1.658 179.266 177.584 0.041 0.000 1.181 244 A CA 2.838 54.910 52.037 0.058 0.000 0.620 244 A CB -1.081 17.939 19.000 0.032 0.000 0.819 244 A HN -0.183 8.019 8.150 0.086 0.000 0.442 245 A N -1.742 121.090 122.820 0.021 0.000 1.930 245 A HA -0.289 4.036 4.320 0.009 0.000 0.217 245 A C 1.845 179.450 177.584 0.035 0.000 1.175 245 A CA 2.550 54.592 52.037 0.008 0.000 0.627 245 A CB -0.448 18.537 19.000 -0.026 0.000 0.815 245 A HN -0.680 7.475 8.150 0.007 0.000 0.443 246 L N -2.980 118.282 121.223 0.065 0.000 2.083 246 L HA -0.416 4.002 4.340 0.130 0.000 0.209 246 L C 2.387 179.352 176.870 0.158 0.000 1.083 246 L CA 2.634 57.561 54.840 0.144 0.000 0.752 246 L CB -0.562 41.639 42.059 0.237 0.000 0.899 246 L HN -0.206 7.976 8.230 0.056 0.081 0.433 247 N N -2.905 115.856 118.700 0.102 0.000 2.205 247 N HA -0.271 4.495 4.740 0.044 0.000 0.186 247 N C 0.661 176.208 175.510 0.061 0.000 1.015 247 N CA 2.546 55.632 53.050 0.058 0.000 0.862 247 N CB 0.170 38.673 38.487 0.026 0.000 0.986 247 N HN -0.489 7.949 8.380 0.095 0.000 0.429 248 D N -2.362 118.072 120.400 0.057 0.000 2.346 248 D HA 0.047 4.712 4.640 0.041 0.000 0.206 248 D C 0.107 176.438 176.300 0.052 0.000 1.001 248 D CA 0.478 54.505 54.000 0.044 0.000 0.871 248 D CB 0.842 41.658 40.800 0.027 0.000 0.943 248 D HN -0.616 7.664 8.370 0.055 0.123 0.518 249 L N 0.206 121.469 121.223 0.067 0.000 2.397 249 L HA 0.167 4.525 4.340 0.031 0.000 0.271 249 L C -0.791 176.137 176.870 0.096 0.000 1.148 249 L CA -1.764 53.110 54.840 0.057 0.000 0.825 249 L CB 0.643 42.723 42.059 0.035 0.000 1.117 249 L HN -1.024 7.154 8.230 0.079 0.100 0.456 250 P HA 0.084 4.576 4.420 0.120 0.000 0.226 250 P C -1.389 175.988 177.300 0.129 0.000 1.783 250 P CA -0.786 62.374 63.100 0.100 0.000 0.980 250 P CB -1.913 29.830 31.700 0.072 0.000 1.967 251 V N 0.968 120.973 119.914 0.152 0.000 2.585 251 V HA -0.348 3.886 4.120 0.190 0.000 0.296 251 V C -0.143 175.999 176.094 0.079 0.000 1.035 251 V CA 1.380 63.751 62.300 0.117 0.000 1.084 251 V CB 0.423 32.209 31.823 -0.062 0.000 0.953 251 V HN -0.571 7.685 8.190 0.195 0.051 0.483 252 K N 7.191 127.660 120.400 0.115 0.000 2.258 252 K HA 0.324 4.591 4.320 -0.088 0.000 0.236 252 K C 0.547 176.975 176.600 -0.287 0.000 1.008 252 K CA -2.232 53.959 56.287 -0.160 0.000 0.869 252 K CB 1.786 34.093 32.500 -0.322 0.000 1.171 252 K HN -0.170 8.384 8.250 0.507 0.000 0.447 253 T N 3.437 117.858 114.554 -0.223 0.000 2.665 253 T HA -0.519 3.718 4.350 -0.189 0.000 0.268 253 T C 1.267 175.833 174.700 -0.222 0.000 1.035 253 T CA 6.038 68.023 62.100 -0.191 0.000 1.151 253 T CB -0.155 68.646 68.868 -0.112 0.000 0.862 253 T HN 0.315 8.454 8.240 -0.169 0.000 0.438 254 E N -0.464 119.561 120.200 -0.291 0.000 2.097 254 E HA -0.377 3.871 4.350 -0.169 0.000 0.196 254 E C 2.304 178.774 176.600 -0.217 0.000 1.000 254 E CA 3.028 59.272 56.400 -0.261 0.000 0.804 254 E CB -0.813 28.707 29.700 -0.299 0.000 0.740 254 E HN 0.686 8.853 8.360 -0.322 0.000 0.454 255 H N 0.215 119.210 119.070 -0.125 0.000 2.357 255 H HA -0.194 4.293 4.556 -0.116 0.000 0.301 255 H C 2.671 177.888 175.328 -0.185 0.000 1.082 255 H CA 2.280 58.240 56.048 -0.146 0.000 1.342 255 H CB -0.040 29.625 29.762 -0.163 0.000 1.389 255 H HN -0.811 7.048 8.280 -0.702 0.000 0.511 256 L N -0.674 120.456 121.223 -0.156 0.000 2.056 256 L HA -0.293 3.903 4.340 -0.241 0.000 0.207 256 L C 2.104 178.904 176.870 -0.117 0.000 1.078 256 L CA 2.795 57.504 54.840 -0.219 0.000 0.749 256 L CB -0.260 41.600 42.059 -0.332 0.000 0.901 256 L HN -0.362 7.746 8.230 -0.204 0.000 0.433 257 K N -1.203 119.137 120.400 -0.099 0.000 2.026 257 K HA -0.378 3.911 4.320 -0.051 0.000 0.208 257 K C 2.019 178.594 176.600 -0.043 0.000 1.048 257 K CA 3.506 59.756 56.287 -0.062 0.000 0.929 257 K CB -0.087 32.376 32.500 -0.062 0.000 0.713 257 K HN 0.062 8.241 8.250 -0.119 0.000 0.439 258 E N -4.012 116.165 120.200 -0.038 0.000 2.285 258 E HA -0.185 4.152 4.350 -0.022 0.000 0.194 258 E C 1.367 177.952 176.600 -0.025 0.000 0.997 258 E CA 1.975 58.361 56.400 -0.023 0.000 0.845 258 E CB 0.134 29.829 29.700 -0.009 0.000 0.782 258 E HN -0.388 7.948 8.360 -0.041 0.000 0.491 259 S N -2.907 112.771 115.700 -0.036 0.000 2.486 259 S HA 0.029 4.478 4.470 -0.035 0.000 0.220 259 S C 0.900 175.483 174.600 -0.028 0.000 1.011 259 S CA 0.097 58.273 58.200 -0.040 0.000 0.921 259 S CB 1.669 64.832 63.200 -0.061 0.000 0.785 259 S HN -0.523 7.761 8.310 -0.043 0.000 0.517 260 G N 1.237 110.021 108.800 -0.027 0.000 2.155 260 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.257 260 G HA3 -0.424 3.539 3.960 0.004 0.000 0.257 260 G C 0.264 175.172 174.900 0.013 0.000 0.983 260 G CA 1.187 46.284 45.100 -0.004 0.000 0.676 260 G HN 0.030 8.298 8.290 -0.036 0.000 0.528 261 L N 0.106 121.317 121.223 -0.020 0.000 2.083 261 L HA -0.162 4.204 4.340 0.045 0.000 0.209 261 L C 1.164 178.095 176.870 0.102 0.000 1.083 261 L CA 2.320 57.167 54.840 0.011 0.000 0.752 261 L CB -0.351 41.663 42.059 -0.074 0.000 0.899 261 L HN -0.742 7.413 8.230 -0.056 0.041 0.433 262 G N -3.569 105.263 108.800 0.054 0.000 2.440 262 G HA2 -0.418 3.753 3.960 0.351 0.000 0.218 262 G HA3 -0.418 3.627 3.960 0.142 0.000 0.218 262 G C 1.080 176.113 174.900 0.221 0.000 1.154 262 G CA 2.090 47.306 45.100 0.194 0.000 0.767 262 G HN 0.316 8.587 8.290 -0.033 0.000 0.552 263 R N 0.484 121.075 120.500 0.153 0.000 2.075 263 R HA -0.270 4.166 4.340 0.160 0.000 0.232 263 R C 2.391 178.826 176.300 0.224 0.000 1.126 263 R CA 3.091 59.286 56.100 0.157 0.000 0.963 263 R CB -0.233 30.127 30.300 0.100 0.000 0.858 263 R HN -0.638 7.689 8.270 0.111 0.009 0.435 264 V N -0.274 119.781 119.914 0.236 0.000 2.548 264 V HA -0.327 3.997 4.120 0.340 0.000 0.249 264 V C 0.972 177.385 176.094 0.531 0.000 1.055 264 V CA 2.634 65.141 62.300 0.345 0.000 1.065 264 V CB -0.188 31.797 31.823 0.271 0.000 0.681 264 V HN -0.635 7.672 8.190 0.194 0.000 0.462 265 V N 0.496 120.675 119.914 0.442 0.000 2.343 265 V HA -0.543 3.916 4.120 0.565 0.000 0.247 265 V C 2.154 178.485 176.094 0.394 0.000 1.051 265 V CA 4.225 66.813 62.300 0.480 0.000 1.036 265 V CB -0.148 31.964 31.823 0.482 0.000 0.654 265 V HN -0.648 7.771 8.190 0.382 0.000 0.451 266 I N -0.850 119.912 120.570 0.321 0.000 2.151 266 I HA -0.418 3.858 4.170 0.177 0.000 0.243 266 I C 2.517 178.783 176.117 0.248 0.000 1.080 266 I CA 2.212 63.651 61.300 0.233 0.000 1.339 266 I CB -1.181 36.937 38.000 0.197 0.000 1.039 266 I HN -0.582 7.819 8.210 0.318 0.000 0.409 267 F N 1.522 121.578 119.950 0.176 0.000 2.154 267 F HA -0.488 4.074 4.527 0.058 0.000 0.301 267 F C 0.646 176.481 175.800 0.059 0.000 1.087 267 F CA 4.074 62.135 58.000 0.101 0.000 1.274 267 F CB -0.275 38.777 39.000 0.086 0.000 1.009 267 F HN -0.649 7.945 8.300 0.491 0.000 0.485 268 Y N -4.819 115.473 120.300 -0.014 0.000 2.497 268 Y HA -0.324 4.039 4.550 -0.312 0.000 0.292 268 Y C 1.415 177.211 175.900 -0.174 0.000 1.137 268 Y CA 2.803 60.827 58.100 -0.128 0.000 1.285 268 Y CB -0.442 38.100 38.460 0.137 0.000 0.991 268 Y HN -0.743 7.800 8.280 0.602 0.099 0.556 269 T N -5.109 109.444 114.554 -0.001 0.000 3.081 269 T HA -0.027 4.288 4.350 -0.058 0.000 0.255 269 T C 0.889 175.533 174.700 -0.094 0.000 1.113 269 T CA 2.050 64.122 62.100 -0.047 0.000 1.082 269 T CB -0.168 68.691 68.868 -0.014 0.000 0.939 269 T HN 0.000 8.123 8.240 0.056 0.150 0.506 270 K N 0.265 120.571 120.400 -0.158 0.000 2.313 270 K HA 0.140 4.398 4.320 -0.103 0.000 0.197 270 K C 0.147 176.595 176.600 -0.253 0.000 1.061 270 K CA 0.428 56.620 56.287 -0.158 0.000 0.980 270 K CB 0.977 33.423 32.500 -0.090 0.000 0.888 270 K HN -0.703 7.316 8.250 -0.197 0.112 0.502 271 S N 0.172 115.573 115.700 -0.498 0.000 2.560 271 S HA -0.100 4.108 4.470 -0.437 0.000 0.284 271 S C 1.199 175.642 174.600 -0.262 0.000 1.327 271 S CA 0.490 58.373 58.200 -0.527 0.000 1.055 271 S CB 0.693 63.331 63.200 -0.936 0.000 0.868 271 S HN -0.582 7.340 8.310 -0.647 0.000 0.506 272 K N 5.692 125.995 120.400 -0.162 0.000 2.365 272 K HA -0.067 4.202 4.320 -0.086 0.000 0.197 272 K C 0.882 177.441 176.600 -0.068 0.000 1.042 272 K CA 1.299 57.532 56.287 -0.090 0.000 0.987 272 K CB -0.079 32.390 32.500 -0.052 0.000 0.779 272 K HN 0.444 8.607 8.250 -0.144 0.000 0.484 273 R N -2.589 117.862 120.500 -0.081 0.000 2.317 273 R HA 0.022 4.356 4.340 -0.010 0.000 0.208 273 R C -0.200 176.096 176.300 -0.008 0.000 0.914 273 R CA -0.520 55.562 56.100 -0.029 0.000 1.060 273 R CB 0.215 30.512 30.300 -0.006 0.000 1.015 273 R HN -0.636 7.529 8.270 -0.118 0.033 0.498 274 V N 1.538 121.423 119.914 -0.049 0.000 2.465 274 V HA -0.117 4.063 4.120 0.101 0.000 0.279 274 V C -0.285 175.849 176.094 0.066 0.000 1.045 274 V CA -0.314 62.003 62.300 0.029 0.000 0.938 274 V CB 0.844 32.653 31.823 -0.024 0.000 0.986 274 V HN -0.733 7.337 8.190 -0.103 0.058 0.467 275 E N 5.701 125.990 120.200 0.149 0.000 2.418 275 E HA -0.126 4.280 4.350 0.092 0.000 0.261 275 E C 0.644 177.295 176.600 0.085 0.000 1.070 275 E CA -0.008 56.475 56.400 0.139 0.000 0.931 275 E CB 1.170 31.030 29.700 0.265 0.000 0.954 275 E HN 0.120 8.611 8.360 0.218 0.000 0.439 276 A N 3.211 126.061 122.820 0.050 0.000 1.930 276 A HA -0.272 4.046 4.320 -0.004 0.000 0.217 276 A C 1.402 178.988 177.584 0.003 0.000 1.175 276 A CA 3.493 55.537 52.037 0.012 0.000 0.627 276 A CB 0.039 19.041 19.000 0.003 0.000 0.815 276 A HN 0.436 8.616 8.150 0.050 0.000 0.443 277 Q N -1.957 117.863 119.800 0.034 0.000 2.135 277 Q HA -0.294 4.042 4.340 -0.007 0.000 0.204 277 Q C 2.109 178.086 176.000 -0.038 0.000 0.981 277 Q CA 2.701 58.515 55.803 0.017 0.000 0.856 277 Q CB -1.022 27.758 28.738 0.071 0.000 0.902 277 Q HN 0.223 8.530 8.270 0.062 0.000 0.425 278 L N -1.424 119.785 121.223 -0.022 0.000 2.217 278 L HA -0.158 4.039 4.340 -0.237 0.000 0.211 278 L C 1.935 178.642 176.870 -0.271 0.000 1.107 278 L CA 1.818 56.559 54.840 -0.165 0.000 0.783 278 L CB -0.747 41.276 42.059 -0.061 0.000 0.919 278 L HN -0.724 7.538 8.230 0.054 0.000 0.442 279 A N 0.309 123.052 122.820 -0.129 0.000 1.897 279 A HA -0.190 4.042 4.320 -0.147 0.000 0.215 279 A C 1.949 179.434 177.584 -0.166 0.000 1.181 279 A CA 2.740 54.697 52.037 -0.133 0.000 0.620 279 A CB -0.519 18.438 19.000 -0.072 0.000 0.821 279 A HN -0.196 7.823 8.150 -0.065 0.091 0.443 280 R N -1.447 118.972 120.500 -0.134 0.000 2.091 280 R HA -0.306 3.964 4.340 -0.116 0.000 0.238 280 R C 2.679 178.866 176.300 -0.189 0.000 1.136 280 R CA 3.404 59.426 56.100 -0.130 0.000 0.959 280 R CB -0.188 30.058 30.300 -0.089 0.000 0.856 280 R HN -0.391 7.816 8.270 -0.106 0.000 0.437 281 L N -1.537 119.535 121.223 -0.251 0.000 2.017 281 L HA -0.391 3.813 4.340 -0.227 0.000 0.208 281 L C 1.884 178.503 176.870 -0.418 0.000 1.073 281 L CA 3.000 57.653 54.840 -0.311 0.000 0.745 281 L CB -0.488 41.364 42.059 -0.346 0.000 0.894 281 L HN -0.513 7.570 8.230 -0.246 0.000 0.432 282 A N -1.230 121.239 122.820 -0.585 0.000 1.865 282 A HA -0.443 3.579 4.320 -0.497 0.000 0.217 282 A C 2.050 179.473 177.584 -0.268 0.000 1.191 282 A CA 3.264 55.016 52.037 -0.474 0.000 0.623 282 A CB -1.084 17.692 19.000 -0.375 0.000 0.826 282 A HN -0.056 7.705 8.150 -0.648 0.000 0.444 283 E N -2.047 118.029 120.200 -0.207 0.000 2.085 283 E HA -0.453 3.826 4.350 -0.117 0.000 0.194 283 E C 2.447 178.938 176.600 -0.181 0.000 0.994 283 E CA 3.169 59.479 56.400 -0.149 0.000 0.801 283 E CB -0.269 29.364 29.700 -0.111 0.000 0.743 283 E HN -0.157 8.079 8.360 -0.207 0.000 0.453 284 K N -0.288 119.989 120.400 -0.206 0.000 2.148 284 K HA -0.246 3.973 4.320 -0.169 0.000 0.204 284 K C 2.486 178.895 176.600 -0.319 0.000 1.050 284 K CA 2.899 59.062 56.287 -0.208 0.000 0.942 284 K CB -0.097 32.297 32.500 -0.176 0.000 0.724 284 K HN -0.347 7.777 8.250 -0.209 0.000 0.446 285 L N -0.614 120.339 121.223 -0.450 0.000 2.072 285 L HA -0.223 3.597 4.340 -0.867 0.000 0.205 285 L C 2.420 178.689 176.870 -1.003 0.000 1.079 285 L CA 2.736 57.051 54.840 -0.875 0.000 0.752 285 L CB 0.081 41.540 42.059 -1.000 0.000 0.906 285 L HN -0.415 7.465 8.230 -0.399 0.111 0.436 286 I N -1.301 118.965 120.570 -0.506 0.000 2.208 286 I HA -0.504 3.633 4.170 -0.056 0.000 0.245 286 I C 2.390 178.431 176.117 -0.128 0.000 1.097 286 I CA 2.311 63.502 61.300 -0.181 0.000 1.363 286 I CB -1.621 36.358 38.000 -0.034 0.000 1.051 286 I HN 0.017 7.994 8.210 -0.388 0.000 0.413 287 A N -0.185 122.534 122.820 -0.167 0.000 1.902 287 A HA -0.178 4.116 4.320 -0.045 0.000 0.217 287 A C 2.831 180.360 177.584 -0.092 0.000 1.181 287 A CA 2.571 54.549 52.037 -0.097 0.000 0.623 287 A CB -0.432 18.512 19.000 -0.094 0.000 0.818 287 A HN -0.268 7.762 8.150 -0.200 -0.000 0.443 288 E N -2.402 117.676 120.200 -0.202 0.000 2.333 288 E HA -0.213 4.110 4.350 -0.046 0.000 0.198 288 E C 1.028 177.667 176.600 0.065 0.000 1.007 288 E CA 2.428 58.754 56.400 -0.123 0.000 0.845 288 E CB -0.072 29.510 29.700 -0.198 0.000 0.766 288 E HN -0.442 7.733 8.360 -0.308 0.000 0.507 289 W N -4.517 116.797 121.300 0.024 0.000 3.220 289 W HA 0.181 4.855 4.660 0.023 0.000 0.328 289 W C 0.299 176.831 176.519 0.020 0.000 1.205 289 W CA -1.326 56.034 57.345 0.025 0.000 1.773 289 W CB 0.736 30.217 29.460 0.035 0.000 1.086 289 W HN -0.708 7.279 8.180 -0.069 0.151 0.622 290 T N -4.246 110.423 114.554 0.192 0.000 3.438 290 T HA 0.180 4.607 4.350 0.129 0.000 0.244 290 T C -0.404 174.343 174.700 0.079 0.000 1.269 290 T CA -1.286 60.889 62.100 0.124 0.000 1.371 290 T CB 0.532 69.459 68.868 0.098 0.000 1.002 290 T HN -0.667 7.656 8.240 0.138 0.000 0.637 291 R N 2.300 122.850 120.500 0.084 0.000 2.428 291 R HA 0.466 4.832 4.340 0.043 0.000 0.294 291 R C -1.595 174.733 176.300 0.047 0.000 1.000 291 R CA -1.339 54.795 56.100 0.056 0.000 0.960 291 R CB 0.642 30.977 30.300 0.058 0.000 1.076 291 R HN 0.173 8.457 8.270 0.107 0.051 0.475 292 P HA 0.000 4.437 4.420 0.028 0.000 0.216 292 P CA 0.000 63.116 63.100 0.027 0.000 0.800 292 P CB 0.000 31.712 31.700 0.021 0.000 0.726