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 2cjk_1_A DATA FIRST_RESID 156 DATA SEQUENCE KESCKMFIGG LNWDTTEDNL REYFGKYGTV TDLKIMKDPA TGRSRGFGFL DATA SEQUENCE SFEKPSSVDE VVKTQHILDG KVIDPKRAIP RDEQDKTGKI FVGGIGPDVR DATA SEQUENCE PKEFEEFFSQ WGTIIDAQLM LDKDTGQSRG FGFVTYDSAD AVDRVCQNKF DATA SEQUENCE IDFKDRKIEI KRAEPRH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 156 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 156 K C 0.000 176.591 176.600 -0.014 0.000 0.988 156 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 156 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 157 E N 0.012 120.196 120.200 -0.026 0.000 2.153 157 E HA -0.291 4.029 4.350 -0.049 0.000 0.194 157 E C 2.051 178.639 176.600 -0.020 0.000 0.988 157 E CA 2.855 59.232 56.400 -0.039 0.000 0.811 157 E CB -0.382 29.284 29.700 -0.057 0.000 0.746 157 E HN 0.331 8.675 8.360 -0.027 0.000 0.466 158 S N -1.026 114.670 115.700 -0.008 0.000 2.383 158 S HA -0.228 4.242 4.470 0.001 0.000 0.229 158 S C 0.570 175.184 174.600 0.023 0.000 1.030 158 S CA 3.298 61.502 58.200 0.006 0.000 1.002 158 S CB -0.293 62.913 63.200 0.009 0.000 0.829 158 S HN 0.310 8.597 8.310 -0.009 0.018 0.467 159 C N -1.658 117.660 119.300 0.030 0.000 2.626 159 C HA 0.120 4.626 4.460 0.076 0.000 0.266 159 C C -0.895 174.117 174.990 0.036 0.000 1.317 159 C CA -1.073 57.980 59.018 0.059 0.000 1.716 159 C CB 0.400 28.190 27.740 0.083 0.000 1.819 159 C HN -0.669 7.456 8.230 0.019 0.117 0.578 160 K N 1.625 122.030 120.400 0.009 0.000 2.350 160 K HA -0.114 4.282 4.320 -0.062 -0.113 0.279 160 K C -1.197 175.429 176.600 0.043 0.000 1.027 160 K CA 0.595 56.881 56.287 -0.002 0.000 0.969 160 K CB 0.850 33.354 32.500 0.007 0.000 0.954 160 K HN -0.145 7.883 8.250 0.007 0.227 0.474 161 M N 3.361 122.967 119.600 0.010 0.000 2.598 161 M HA 0.288 4.903 4.480 0.076 -0.089 0.317 161 M C -1.344 175.031 176.300 0.125 0.000 1.179 161 M CA -2.031 53.284 55.300 0.025 0.000 0.936 161 M CB 3.378 35.904 32.600 -0.123 0.000 1.713 161 M HN 1.021 9.127 8.290 -0.072 0.141 0.460 162 F N 4.427 124.319 119.950 -0.096 0.000 2.415 162 F HA 0.422 4.785 4.527 -0.440 -0.100 0.348 162 F C -2.193 173.437 175.800 -0.283 0.000 1.119 162 F CA -2.690 55.158 58.000 -0.253 0.000 1.069 162 F CB 2.841 41.737 39.000 -0.173 0.000 1.124 162 F HN 1.249 9.527 8.300 0.172 0.125 0.472 163 I N 7.815 127.979 120.570 -0.677 0.000 2.406 163 I HA 0.460 4.362 4.170 -0.446 0.000 0.290 163 I C -1.402 174.282 176.117 -0.723 0.000 0.999 163 I CA -2.461 58.496 61.300 -0.571 0.000 1.124 163 I CB 1.735 39.514 38.000 -0.369 0.000 1.289 163 I HN 1.210 8.893 8.210 -0.691 0.112 0.441 164 G N 2.745 111.219 108.800 -0.544 0.000 2.605 164 G HA2 0.184 3.846 3.960 -0.497 0.000 0.296 164 G HA3 0.184 3.941 3.960 -0.338 0.000 0.296 164 G C -1.159 173.594 174.900 -0.246 0.000 1.304 164 G CA -1.486 43.360 45.100 -0.423 0.000 0.941 164 G HN 0.162 8.199 8.290 -0.423 0.000 0.475 165 G N -1.325 107.360 108.800 -0.191 0.000 2.160 165 G HA2 -0.399 3.584 3.960 -0.167 0.000 0.244 165 G HA3 -0.399 3.443 3.960 -0.197 0.000 0.244 165 G C -0.363 174.409 174.900 -0.214 0.000 1.022 165 G CA 0.417 45.403 45.100 -0.190 0.000 0.741 165 G HN 0.023 8.220 8.290 -0.154 0.000 0.508 166 L N -1.514 119.575 121.223 -0.223 0.000 2.350 166 L HA -0.073 4.143 4.340 -0.208 0.000 0.275 166 L C -0.670 176.024 176.870 -0.294 0.000 1.099 166 L CA -0.910 53.796 54.840 -0.223 0.000 0.808 166 L CB 0.455 42.406 42.059 -0.181 0.000 1.149 166 L HN 0.032 8.042 8.230 -0.196 0.103 0.442 167 N N 1.593 120.155 118.700 -0.229 0.000 2.483 167 N HA -0.142 4.393 4.740 -0.342 0.000 0.264 167 N C 1.386 176.823 175.510 -0.121 0.000 1.197 167 N CA 0.539 53.460 53.050 -0.216 0.000 0.927 167 N CB 0.946 39.371 38.487 -0.104 0.000 1.065 167 N HN -0.231 8.038 8.380 -0.184 0.000 0.461 168 W N 3.380 124.660 121.300 -0.034 0.000 2.325 168 W HA -0.290 4.340 4.660 -0.050 0.000 0.299 168 W C 0.575 177.073 176.519 -0.035 0.000 1.215 168 W CA 2.937 60.259 57.345 -0.037 0.000 1.244 168 W CB -0.680 28.763 29.460 -0.028 0.000 1.140 168 W HN 0.450 8.495 8.180 -0.225 0.000 0.523 169 D N -3.739 116.775 120.400 0.190 0.000 2.218 169 D HA -0.096 4.607 4.640 0.104 0.000 0.204 169 D C 0.327 176.662 176.300 0.057 0.000 0.976 169 D CA 1.204 55.266 54.000 0.103 0.000 0.853 169 D CB -0.026 40.821 40.800 0.077 0.000 0.939 169 D HN -0.215 8.259 8.370 0.194 0.013 0.481 170 T N 2.581 117.153 114.554 0.030 0.000 2.933 170 T HA -0.191 4.160 4.350 0.003 0.000 0.306 170 T C -0.377 174.331 174.700 0.014 0.000 1.045 170 T CA 2.958 65.058 62.100 0.001 0.000 1.143 170 T CB 0.467 69.308 68.868 -0.046 0.000 1.003 170 T HN -0.291 7.790 8.240 0.025 0.174 0.540 171 T N 5.134 119.699 114.554 0.018 0.000 2.912 171 T HA 0.284 4.647 4.350 0.020 0.000 0.288 171 T C 0.462 175.180 174.700 0.031 0.000 1.030 171 T CA -1.290 60.825 62.100 0.024 0.000 1.020 171 T CB 2.954 71.840 68.868 0.030 0.000 1.056 171 T HN 0.155 8.407 8.240 0.019 0.000 0.480 172 E N 3.825 124.043 120.200 0.029 0.000 2.118 172 E HA -0.452 3.920 4.350 0.037 0.000 0.195 172 E C 1.273 177.912 176.600 0.066 0.000 0.992 172 E CA 4.361 60.785 56.400 0.039 0.000 0.804 172 E CB -0.470 29.247 29.700 0.028 0.000 0.741 172 E HN 0.646 9.019 8.360 0.022 0.000 0.458 173 D N -1.781 118.655 120.400 0.059 0.000 2.123 173 D HA -0.244 4.441 4.640 0.075 0.000 0.196 173 D C 2.369 178.727 176.300 0.096 0.000 0.992 173 D CA 3.387 57.430 54.000 0.071 0.000 0.833 173 D CB -0.937 39.896 40.800 0.055 0.000 0.954 173 D HN 0.451 8.834 8.370 0.046 0.014 0.455 174 N N 0.417 119.169 118.700 0.088 0.000 2.188 174 N HA -0.226 4.581 4.740 0.112 0.000 0.184 174 N C 2.314 177.926 175.510 0.170 0.000 1.018 174 N CA 2.403 55.517 53.050 0.108 0.000 0.858 174 N CB -0.108 38.421 38.487 0.070 0.000 0.989 174 N HN -0.705 7.630 8.380 0.067 0.085 0.426 175 L N 1.296 122.615 121.223 0.159 0.000 1.955 175 L HA -0.452 4.054 4.340 0.275 0.000 0.213 175 L C 1.373 178.492 176.870 0.415 0.000 1.072 175 L CA 3.813 58.811 54.840 0.263 0.000 0.755 175 L CB -0.113 42.041 42.059 0.159 0.000 0.888 175 L HN 0.188 8.378 8.230 0.109 0.106 0.432 176 R N -1.582 119.082 120.500 0.274 0.000 2.091 176 R HA -0.478 4.069 4.340 0.345 0.000 0.238 176 R C 2.174 178.658 176.300 0.306 0.000 1.136 176 R CA 3.538 59.809 56.100 0.285 0.000 0.959 176 R CB -0.251 30.152 30.300 0.171 0.000 0.856 176 R HN 0.281 8.662 8.270 0.186 0.000 0.437 177 E N -1.373 118.966 120.200 0.233 0.000 2.072 177 E HA -0.389 4.057 4.350 0.160 0.000 0.191 177 E C 1.896 178.617 176.600 0.201 0.000 0.985 177 E CA 2.738 59.248 56.400 0.184 0.000 0.801 177 E CB -0.033 29.746 29.700 0.132 0.000 0.750 177 E HN -0.224 8.251 8.360 0.203 0.007 0.452 178 Y N -0.293 120.069 120.300 0.104 0.000 2.145 178 Y HA -0.383 4.159 4.550 -0.013 0.000 0.286 178 Y C 2.170 178.087 175.900 0.028 0.000 1.145 178 Y CA 3.329 61.424 58.100 -0.009 0.000 1.148 178 Y CB 0.441 38.816 38.460 -0.142 0.000 0.981 178 Y HN 0.174 8.462 8.280 0.355 0.205 0.507 179 F N -4.198 116.027 119.950 0.457 0.000 2.797 179 F HA 0.012 4.888 4.527 0.583 0.000 0.302 179 F C 1.644 177.742 175.800 0.495 0.000 1.130 179 F CA 1.431 59.734 58.000 0.504 0.000 1.387 179 F CB -0.523 38.772 39.000 0.492 0.000 1.107 179 F HN 0.464 9.061 8.300 0.674 0.108 0.577 180 G N -0.794 108.261 108.800 0.425 0.000 2.448 180 G HA2 -0.331 3.738 3.960 0.197 0.000 0.219 180 G HA3 -0.331 3.941 3.960 0.320 -0.121 0.219 180 G C 0.883 175.875 174.900 0.153 0.000 1.127 180 G CA 1.727 46.991 45.100 0.274 0.000 0.766 180 G HN 0.134 8.420 8.290 0.354 0.217 0.552 181 K N 0.891 121.323 120.400 0.053 0.000 2.103 181 K HA -0.320 3.921 4.320 -0.133 0.000 0.207 181 K C 1.930 178.383 176.600 -0.245 0.000 1.048 181 K CA 1.935 58.109 56.287 -0.187 0.000 0.930 181 K CB -1.003 31.228 32.500 -0.448 0.000 0.716 181 K HN -0.397 7.878 8.250 0.091 0.029 0.444 182 Y N -2.079 118.184 120.300 -0.062 0.000 2.293 182 Y HA -0.258 4.276 4.550 -0.115 -0.053 0.291 182 Y C 0.475 176.276 175.900 -0.165 0.000 1.137 182 Y CA 1.974 59.991 58.100 -0.137 0.000 1.202 182 Y CB 0.628 38.958 38.460 -0.216 0.000 0.990 182 Y HN -0.687 7.655 8.280 0.286 0.110 0.537 183 G N -5.162 103.669 108.800 0.053 0.000 2.553 183 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.106 183 G HA3 -0.080 3.899 3.960 0.031 0.000 0.106 183 G C -2.136 172.853 174.900 0.148 0.000 1.126 183 G CA -0.240 44.888 45.100 0.046 0.000 1.075 183 G HN -0.839 7.392 8.290 0.143 0.145 0.472 184 T N 4.330 119.001 114.554 0.195 0.000 2.829 184 T HA 0.462 4.952 4.350 0.234 0.000 0.280 184 T C -0.962 173.979 174.700 0.401 0.000 0.999 184 T CA -0.648 61.599 62.100 0.245 0.000 0.983 184 T CB 2.594 71.554 68.868 0.152 0.000 0.968 184 T HN 0.037 8.372 8.240 0.158 0.000 0.446 185 V N 2.908 123.017 119.914 0.324 0.000 2.370 185 V HA 0.553 4.911 4.120 0.226 -0.103 0.279 185 V C -0.579 175.550 176.094 0.059 0.000 1.029 185 V CA -2.622 59.779 62.300 0.168 0.000 0.870 185 V CB 0.940 32.765 31.823 0.003 0.000 0.984 185 V HN 0.272 8.615 8.190 0.255 0.000 0.451 186 T N 5.831 120.398 114.554 0.022 0.000 2.770 186 T HA -0.143 4.230 4.350 0.038 0.000 0.263 186 T C 0.232 174.921 174.700 -0.019 0.000 1.039 186 T CA 2.100 64.209 62.100 0.015 0.000 1.142 186 T CB 0.594 69.475 68.868 0.020 0.000 0.868 186 T HN 0.160 8.318 8.240 0.013 0.090 0.435 187 D N -0.571 119.790 120.400 -0.066 0.000 2.890 187 D HA 0.201 4.821 4.640 -0.033 0.000 0.233 187 D C -2.325 173.920 176.300 -0.092 0.000 1.306 187 D CA -0.067 53.898 54.000 -0.058 0.000 0.929 187 D CB 2.243 43.018 40.800 -0.042 0.000 1.512 187 D HN -0.741 7.561 8.370 -0.113 0.000 0.568 188 L N 1.580 122.767 121.223 -0.059 0.000 2.346 188 L HA 0.827 5.292 4.340 -0.098 -0.184 0.276 188 L C -1.623 175.250 176.870 0.005 0.000 1.006 188 L CA -1.730 53.074 54.840 -0.059 0.000 0.817 188 L CB 2.852 44.873 42.059 -0.062 0.000 1.272 188 L HN 0.132 8.343 8.230 -0.033 0.000 0.421 189 K N 3.962 124.392 120.400 0.050 0.000 2.687 189 K HA 0.351 4.708 4.320 0.062 0.000 0.197 189 K C -0.490 176.153 176.600 0.072 0.000 1.049 189 K CA -1.847 54.501 56.287 0.102 0.000 1.030 189 K CB 0.155 32.793 32.500 0.230 0.000 1.261 189 K HN 0.902 9.052 8.250 0.043 0.126 0.565 190 I N 4.736 125.309 120.570 0.005 0.000 2.567 190 I HA -0.406 3.718 4.170 -0.076 0.000 0.257 190 I C -0.995 175.064 176.117 -0.095 0.000 1.184 190 I CA 1.783 63.054 61.300 -0.049 0.000 1.451 190 I CB 0.456 38.434 38.000 -0.036 0.000 1.089 190 I HN -0.242 8.168 8.210 0.008 -0.195 0.441 191 M N -4.849 114.727 119.600 -0.041 0.000 2.563 191 M HA -0.420 4.057 4.480 -0.005 0.000 0.195 191 M C -2.150 174.091 176.300 -0.098 0.000 0.787 191 M CA 0.197 55.452 55.300 -0.076 0.000 0.578 191 M CB -2.163 30.313 32.600 -0.207 0.000 1.469 191 M HN -0.343 7.907 8.290 0.006 0.044 0.860 192 K N -1.878 118.497 120.400 -0.042 0.000 2.319 192 K HA -0.058 4.248 4.320 -0.023 0.000 0.265 192 K C -1.348 175.238 176.600 -0.023 0.000 1.000 192 K CA -0.140 56.133 56.287 -0.025 0.000 0.943 192 K CB 0.822 33.318 32.500 -0.007 0.000 0.950 192 K HN -0.186 8.050 8.250 -0.023 0.000 0.485 193 D N 1.495 121.884 120.400 -0.019 0.000 2.456 193 D HA 0.414 5.045 4.640 -0.015 0.000 0.287 193 D C -1.238 175.049 176.300 -0.022 0.000 1.186 193 D CA -3.388 50.600 54.000 -0.020 0.000 0.916 193 D CB 0.156 40.941 40.800 -0.024 0.000 1.029 193 D HN -0.172 8.190 8.370 -0.013 0.000 0.498 194 P HA -0.095 4.314 4.420 -0.018 0.000 0.220 194 P C -0.199 177.090 177.300 -0.019 0.000 1.148 194 P CA 1.419 64.509 63.100 -0.016 0.000 0.803 194 P CB 0.130 31.825 31.700 -0.009 0.000 0.782 195 A N -1.539 121.271 122.820 -0.016 0.000 1.826 195 A HA -0.138 4.173 4.320 -0.014 0.000 0.214 195 A C 1.671 179.240 177.584 -0.024 0.000 1.212 195 A CA 2.341 54.368 52.037 -0.016 0.000 0.605 195 A CB -0.478 18.517 19.000 -0.009 0.000 0.861 195 A HN 0.075 8.180 8.150 -0.013 0.037 0.447 196 T N -3.419 111.118 114.554 -0.029 0.000 2.962 196 T HA -0.160 4.167 4.350 -0.038 0.000 0.270 196 T C 1.664 176.324 174.700 -0.065 0.000 1.088 196 T CA 0.526 62.600 62.100 -0.043 0.000 1.127 196 T CB 0.570 69.413 68.868 -0.043 0.000 0.883 196 T HN -0.521 7.928 8.240 -0.023 -0.223 0.493 197 G N 2.389 111.151 108.800 -0.063 0.000 2.175 197 G HA2 -0.409 3.504 3.960 -0.079 0.000 0.244 197 G HA3 -0.409 3.518 3.960 -0.055 -0.000 0.244 197 G C -1.542 173.291 174.900 -0.113 0.000 0.982 197 G CA -0.430 44.625 45.100 -0.075 0.000 0.641 197 G HN 0.132 8.359 8.290 -0.048 0.034 0.527 198 R N 1.190 121.608 120.500 -0.137 0.000 2.502 198 R HA 0.244 4.452 4.340 -0.219 0.000 0.300 198 R C -1.145 175.102 176.300 -0.089 0.000 0.984 198 R CA -1.457 54.510 56.100 -0.221 0.000 0.882 198 R CB 2.109 32.144 30.300 -0.442 0.000 1.180 198 R HN -0.655 7.482 8.270 -0.108 0.069 0.444 199 S N 4.453 120.171 115.700 0.029 0.000 2.576 199 S HA -0.183 4.383 4.470 0.008 -0.091 0.272 199 S C 0.213 174.912 174.600 0.164 0.000 1.352 199 S CA 1.302 59.557 58.200 0.092 0.000 1.021 199 S CB 0.951 64.220 63.200 0.115 0.000 0.887 199 S HN 0.387 8.719 8.310 0.037 0.000 0.542 200 R N 1.766 122.215 120.500 -0.084 0.000 2.127 200 R HA -0.258 4.074 4.340 -0.013 0.000 0.238 200 R C 1.384 177.605 176.300 -0.133 0.000 1.134 200 R CA 2.086 58.017 56.100 -0.282 0.000 0.975 200 R CB 0.074 29.698 30.300 -1.125 0.000 0.865 200 R HN 0.213 8.387 8.270 -0.161 0.000 0.447 201 G N -3.717 104.990 108.800 -0.156 0.000 2.175 201 G HA2 -0.326 3.520 3.960 -0.190 0.000 0.244 201 G HA3 -0.326 3.580 3.960 -0.206 -0.070 0.244 201 G C -1.907 172.933 174.900 -0.100 0.000 0.982 201 G CA 0.157 45.160 45.100 -0.161 0.000 0.641 201 G HN 0.364 8.529 8.290 -0.174 0.020 0.527 202 F N -4.079 115.775 119.950 -0.160 0.000 2.613 202 F HA 0.657 5.003 4.527 -0.375 -0.045 0.310 202 F C -2.816 172.826 175.800 -0.264 0.000 1.085 202 F CA -2.822 54.987 58.000 -0.319 0.000 0.945 202 F CB 2.258 40.988 39.000 -0.450 0.000 1.298 202 F HN -0.937 6.864 8.300 -0.723 0.065 0.455 203 G N -2.065 106.596 108.800 -0.233 0.000 2.684 203 G HA2 0.438 4.289 3.960 -0.125 0.000 0.290 203 G HA3 0.438 4.386 3.960 -0.081 -0.036 0.290 203 G C -3.178 171.544 174.900 -0.296 0.000 1.425 203 G CA -0.911 44.079 45.100 -0.183 0.000 0.822 203 G HN 0.572 8.532 8.290 -0.344 0.123 0.482 204 F N -1.743 118.274 119.950 0.112 0.000 2.411 204 F HA 0.774 5.591 4.527 0.157 -0.196 0.352 204 F C -0.977 174.757 175.800 -0.109 0.000 1.123 204 F CA -0.969 57.076 58.000 0.076 0.000 1.044 204 F CB 2.476 41.529 39.000 0.088 0.000 1.135 204 F HN 0.673 9.034 8.300 0.293 0.116 0.461 205 L N 5.132 126.283 121.223 -0.121 0.000 2.296 205 L HA 0.442 4.591 4.340 -0.319 0.000 0.286 205 L C -1.781 174.784 176.870 -0.509 0.000 1.023 205 L CA -1.204 53.395 54.840 -0.401 0.000 0.812 205 L CB 2.797 44.439 42.059 -0.696 0.000 1.223 205 L HN 1.111 9.157 8.230 -0.114 0.115 0.421 206 S N 6.471 121.857 115.700 -0.523 0.000 2.503 206 S HA 0.431 4.861 4.470 -0.362 -0.178 0.301 206 S C -1.183 173.069 174.600 -0.580 0.000 1.087 206 S CA -0.773 57.169 58.200 -0.430 0.000 1.042 206 S CB 2.557 65.656 63.200 -0.168 0.000 1.043 206 S HN 0.620 8.577 8.310 -0.432 0.094 0.489 207 F N 1.997 121.947 119.950 0.000 0.000 2.532 207 F HA 0.256 4.983 4.527 0.030 -0.182 0.321 207 F C 0.010 175.825 175.800 0.026 0.000 1.089 207 F CA -1.020 56.993 58.000 0.021 0.000 0.926 207 F CB 2.905 41.923 39.000 0.031 0.000 1.168 207 F HN -0.176 8.108 8.300 -0.027 0.000 0.459 208 E N 2.398 122.736 120.200 0.231 0.000 2.153 208 E HA -0.248 4.162 4.350 0.100 0.000 0.194 208 E C 0.228 176.903 176.600 0.124 0.000 0.988 208 E CA 2.159 58.640 56.400 0.135 0.000 0.811 208 E CB 0.562 30.328 29.700 0.109 0.000 0.746 208 E HN 0.106 8.630 8.360 0.273 0.000 0.466 209 K N -2.246 118.242 120.400 0.147 0.000 2.339 209 K HA 0.530 4.898 4.320 0.079 0.000 0.264 209 K C -1.473 175.192 176.600 0.107 0.000 0.986 209 K CA -3.710 52.635 56.287 0.097 0.000 0.866 209 K CB -0.597 31.938 32.500 0.059 0.000 1.103 209 K HN -0.396 7.954 8.250 0.196 0.017 0.441 210 P HA -0.234 4.264 4.420 0.130 0.000 0.221 210 P C 0.739 178.075 177.300 0.061 0.000 1.145 210 P CA 1.861 65.016 63.100 0.091 0.000 0.795 210 P CB 0.159 31.898 31.700 0.065 0.000 0.775 211 S N -1.309 114.412 115.700 0.035 0.000 2.383 211 S HA -0.309 4.176 4.470 0.024 0.000 0.229 211 S C 1.717 176.311 174.600 -0.011 0.000 1.030 211 S CA 3.330 61.539 58.200 0.015 0.000 1.002 211 S CB -0.658 62.548 63.200 0.009 0.000 0.829 211 S HN 0.131 8.416 8.310 0.038 0.048 0.467 212 S N 2.136 117.786 115.700 -0.084 0.000 2.383 212 S HA -0.260 4.421 4.470 -0.122 -0.284 0.229 212 S C 1.764 176.253 174.600 -0.185 0.000 1.030 212 S CA 2.737 60.783 58.200 -0.256 0.000 1.002 212 S CB -0.069 62.647 63.200 -0.808 0.000 0.829 212 S HN -0.520 7.738 8.310 -0.063 0.014 0.467 213 V N 0.811 120.715 119.914 -0.017 0.000 2.343 213 V HA -0.443 3.767 4.120 0.150 0.000 0.247 213 V C 1.281 177.420 176.094 0.074 0.000 1.051 213 V CA 3.759 66.118 62.300 0.100 0.000 1.036 213 V CB -0.620 31.292 31.823 0.149 0.000 0.654 213 V HN -0.586 7.501 8.190 0.026 0.119 0.451 214 D N -1.365 119.071 120.400 0.059 0.000 2.123 214 D HA -0.294 4.384 4.640 0.064 0.000 0.196 214 D C 1.692 178.042 176.300 0.083 0.000 0.992 214 D CA 3.247 57.284 54.000 0.063 0.000 0.833 214 D CB -0.018 40.810 40.800 0.047 0.000 0.954 214 D HN -0.517 7.797 8.370 0.048 0.084 0.455 215 E N -1.316 118.945 120.200 0.100 0.000 2.216 215 E HA -0.221 4.208 4.350 0.131 0.000 0.192 215 E C 2.411 179.155 176.600 0.240 0.000 0.988 215 E CA 2.301 58.804 56.400 0.171 0.000 0.834 215 E CB -0.211 29.622 29.700 0.221 0.000 0.772 215 E HN -0.735 7.670 8.360 0.076 0.000 0.479 216 V N 0.527 120.530 119.914 0.148 0.000 2.343 216 V HA -0.416 3.750 4.120 0.077 0.000 0.247 216 V C 1.916 178.236 176.094 0.377 0.000 1.051 216 V CA 3.915 66.310 62.300 0.159 0.000 1.036 216 V CB -0.653 31.202 31.823 0.053 0.000 0.654 216 V HN 0.124 8.246 8.190 0.087 0.120 0.451 217 V N -4.325 115.722 119.914 0.223 0.000 2.548 217 V HA -0.200 4.070 4.120 0.249 0.000 0.249 217 V C 0.943 177.134 176.094 0.161 0.000 1.055 217 V CA 2.616 65.035 62.300 0.199 0.000 1.065 217 V CB -0.398 31.494 31.823 0.115 0.000 0.681 217 V HN -0.674 7.610 8.190 0.157 0.000 0.462 218 K N -1.465 119.010 120.400 0.126 0.000 2.103 218 K HA -0.221 4.133 4.320 0.056 0.000 0.207 218 K C 0.599 177.210 176.600 0.018 0.000 1.048 218 K CA 2.141 58.469 56.287 0.069 0.000 0.930 218 K CB 0.053 32.592 32.500 0.065 0.000 0.716 218 K HN -0.588 7.633 8.250 0.141 0.114 0.444 219 T N 0.565 115.094 114.554 -0.041 0.000 2.882 219 T HA 0.087 4.348 4.350 -0.148 0.000 0.287 219 T C -0.899 173.563 174.700 -0.397 0.000 0.992 219 T CA -0.294 61.645 62.100 -0.269 0.000 1.076 219 T CB 1.158 69.783 68.868 -0.406 0.000 0.961 219 T HN -0.725 7.529 8.240 0.045 0.013 0.490 220 Q N 3.631 123.310 119.800 -0.201 0.000 2.079 220 Q HA -0.294 4.091 4.340 0.075 0.000 0.200 220 Q C -1.242 174.818 176.000 0.101 0.000 0.974 220 Q CA 2.853 58.646 55.803 -0.016 0.000 0.840 220 Q CB 0.485 29.223 28.738 -0.001 0.000 0.898 220 Q HN 0.370 8.547 8.270 -0.155 0.000 0.430 221 H N -6.228 112.914 119.070 0.120 0.000 4.216 221 H HA -0.157 4.591 4.556 0.321 0.000 0.326 221 H C -1.598 173.781 175.328 0.086 0.000 0.805 221 H CA 0.016 56.176 56.048 0.187 0.000 0.942 221 H CB -1.806 28.060 29.762 0.173 0.000 1.248 221 H HN -0.264 7.901 8.280 -0.192 0.000 0.338 222 I N 3.549 124.255 120.570 0.227 0.000 2.382 222 I HA 0.624 4.991 4.170 0.024 -0.183 0.285 222 I C -0.961 175.193 176.117 0.062 0.000 1.007 222 I CA -2.368 58.984 61.300 0.088 0.000 1.142 222 I CB 0.210 38.250 38.000 0.067 0.000 1.289 222 I HN 0.019 8.438 8.210 0.349 0.000 0.453 223 L N 7.470 128.608 121.223 -0.141 0.000 2.349 223 L HA 0.281 4.569 4.340 -0.086 0.000 0.278 223 L C -0.684 176.119 176.870 -0.111 0.000 0.996 223 L CA -0.575 54.127 54.840 -0.231 0.000 0.825 223 L CB 2.505 44.202 42.059 -0.604 0.000 1.243 223 L HN 0.528 8.585 8.230 -0.146 0.085 0.412 224 D N 6.843 127.221 120.400 -0.038 0.000 2.708 224 D HA -0.292 4.349 4.640 0.001 0.000 0.236 224 D C -0.039 176.244 176.300 -0.028 0.000 1.146 224 D CA 0.916 54.902 54.000 -0.023 0.000 0.662 224 D CB -1.897 38.883 40.800 -0.033 0.000 1.059 224 D HN 0.873 9.246 8.370 0.006 0.000 0.428 225 G N -6.570 102.219 108.800 -0.019 0.000 2.162 225 G HA2 -0.491 3.458 3.960 -0.018 0.000 0.260 225 G HA3 -0.491 3.462 3.960 -0.011 0.000 0.260 225 G C -0.766 174.110 174.900 -0.040 0.000 0.976 225 G CA 0.264 45.352 45.100 -0.021 0.000 0.655 225 G HN 0.359 8.645 8.290 -0.006 0.000 0.533 226 K N -1.908 118.456 120.400 -0.061 0.000 2.350 226 K HA 0.465 4.740 4.320 -0.075 0.000 0.241 226 K C -2.402 174.152 176.600 -0.076 0.000 0.994 226 K CA -2.672 53.565 56.287 -0.084 0.000 0.839 226 K CB 2.694 35.119 32.500 -0.125 0.000 1.244 226 K HN -0.434 7.584 8.250 -0.064 0.194 0.443 227 V N 1.181 121.050 119.914 -0.075 0.000 2.555 227 V HA 0.696 4.967 4.120 -0.025 -0.166 0.302 227 V C -1.675 174.380 176.094 -0.065 0.000 1.038 227 V CA -2.679 59.593 62.300 -0.047 0.000 0.887 227 V CB 2.085 33.890 31.823 -0.029 0.000 0.991 227 V HN 0.375 8.512 8.190 -0.087 0.000 0.434 228 I N 2.081 122.631 120.570 -0.033 0.000 3.002 228 I HA 0.709 4.916 4.170 -0.099 -0.096 0.310 228 I C -1.691 174.431 176.117 0.009 0.000 1.087 228 I CA -3.168 58.096 61.300 -0.059 0.000 1.017 228 I CB 4.032 41.965 38.000 -0.111 0.000 1.226 228 I HN 0.554 8.776 8.210 0.020 0.000 0.443 229 D N 1.363 121.733 120.400 -0.049 0.000 2.441 229 D HA 0.584 5.282 4.640 0.096 0.000 0.287 229 D C -2.352 173.912 176.300 -0.059 0.000 1.198 229 D CA -2.673 51.326 54.000 -0.002 0.000 0.894 229 D CB 0.785 41.577 40.800 -0.013 0.000 1.070 229 D HN -0.005 8.293 8.370 -0.119 0.000 0.499 230 P HA 0.156 4.712 4.420 -0.208 -0.261 0.262 230 P C -1.246 176.037 177.300 -0.029 0.000 1.199 230 P CA -0.011 63.004 63.100 -0.141 0.000 0.763 230 P CB 0.345 31.888 31.700 -0.263 0.000 0.790 231 K N 2.701 123.100 120.400 -0.001 0.000 2.443 231 K HA 0.383 4.735 4.320 0.053 0.000 0.251 231 K C -1.491 175.166 176.600 0.096 0.000 0.972 231 K CA -1.686 54.638 56.287 0.061 0.000 0.833 231 K CB 4.221 36.767 32.500 0.077 0.000 1.317 231 K HN 0.534 8.664 8.250 -0.023 0.106 0.441 232 R N 2.010 122.557 120.500 0.079 0.000 2.585 232 R HA -0.261 4.126 4.340 0.079 0.000 0.275 232 R C 0.253 176.610 176.300 0.094 0.000 1.018 232 R CA 0.460 56.606 56.100 0.078 0.000 1.072 232 R CB -0.151 30.181 30.300 0.053 0.000 0.953 232 R HN 0.378 8.687 8.270 0.065 0.000 0.419 233 A N 6.346 129.228 122.820 0.103 0.000 2.498 233 A HA -0.114 4.293 4.320 0.144 0.000 0.239 233 A C -1.076 176.517 177.584 0.015 0.000 1.068 233 A CA 0.537 52.632 52.037 0.098 0.000 0.766 233 A CB 0.703 19.764 19.000 0.101 0.000 1.003 233 A HN -0.026 8.181 8.150 0.095 0.000 0.497 234 I N 2.797 123.348 120.570 -0.032 0.000 2.378 234 I HA 0.169 4.320 4.170 -0.032 0.000 0.291 234 I C -2.263 173.807 176.117 -0.079 0.000 0.992 234 I CA -2.981 58.287 61.300 -0.052 0.000 1.154 234 I CB 0.662 38.626 38.000 -0.061 0.000 1.315 234 I HN -0.037 8.142 8.210 -0.052 0.000 0.448 235 P HA 0.031 4.398 4.420 -0.087 0.000 0.265 235 P C 0.757 178.012 177.300 -0.076 0.000 1.187 235 P CA -0.257 62.800 63.100 -0.072 0.000 0.766 235 P CB 0.780 32.451 31.700 -0.050 0.000 0.820 236 R N 3.510 123.959 120.500 -0.086 0.000 2.105 236 R HA -0.428 3.862 4.340 -0.084 0.000 0.239 236 R C 1.787 178.056 176.300 -0.052 0.000 1.135 236 R CA 3.534 59.588 56.100 -0.076 0.000 0.967 236 R CB -0.959 29.294 30.300 -0.078 0.000 0.861 236 R HN 0.565 8.777 8.270 -0.096 0.000 0.442 237 D N -1.551 118.823 120.400 -0.045 0.000 2.097 237 D HA -0.196 4.426 4.640 -0.029 0.000 0.195 237 D C 2.661 178.944 176.300 -0.029 0.000 0.989 237 D CA 3.551 57.532 54.000 -0.032 0.000 0.827 237 D CB -0.892 39.891 40.800 -0.029 0.000 0.966 237 D HN 0.268 8.600 8.370 -0.049 0.008 0.456 238 E N -0.619 119.562 120.200 -0.032 0.000 2.106 238 E HA -0.348 3.990 4.350 -0.021 0.000 0.192 238 E C 1.994 178.576 176.600 -0.029 0.000 0.984 238 E CA 2.758 59.142 56.400 -0.027 0.000 0.806 238 E CB -0.255 29.429 29.700 -0.027 0.000 0.750 238 E HN 0.032 8.370 8.360 -0.037 0.000 0.458 239 Q N -0.214 119.562 119.800 -0.041 0.000 2.096 239 Q HA -0.329 3.983 4.340 -0.046 0.000 0.204 239 Q C 2.636 178.617 176.000 -0.032 0.000 0.982 239 Q CA 3.075 58.850 55.803 -0.046 0.000 0.850 239 Q CB -0.109 28.588 28.738 -0.069 0.000 0.901 239 Q HN 0.497 8.550 8.270 -0.048 0.188 0.422 240 D N -0.022 120.362 120.400 -0.027 0.000 2.117 240 D HA -0.182 4.449 4.640 -0.014 0.000 0.197 240 D C 1.698 177.992 176.300 -0.008 0.000 0.987 240 D CA 2.678 56.668 54.000 -0.016 0.000 0.829 240 D CB -0.440 40.350 40.800 -0.016 0.000 0.961 240 D HN 0.165 8.407 8.370 -0.032 0.109 0.460 241 K N -2.872 117.523 120.400 -0.009 0.000 2.147 241 K HA -0.280 4.039 4.320 -0.002 0.000 0.205 241 K C 0.356 176.960 176.600 0.006 0.000 1.049 241 K CA 2.587 58.872 56.287 -0.003 0.000 0.936 241 K CB 0.262 32.759 32.500 -0.006 0.000 0.722 241 K HN -0.581 7.567 8.250 -0.015 0.093 0.446 242 T N -4.366 110.190 114.554 0.003 0.000 2.849 242 T HA 0.185 4.698 4.350 0.036 -0.143 0.284 242 T C 0.192 174.902 174.700 0.018 0.000 1.004 242 T CA -0.352 61.757 62.100 0.015 0.000 1.021 242 T CB 1.236 70.101 68.868 -0.004 0.000 1.013 242 T HN -0.759 7.359 8.240 -0.007 0.118 0.527 243 G N -1.732 107.089 108.800 0.036 0.000 2.727 243 G HA2 0.175 4.167 3.960 0.053 0.000 0.289 243 G HA3 0.175 4.141 3.960 0.009 0.000 0.289 243 G C -3.163 171.737 174.900 -0.001 0.000 1.418 243 G CA -0.042 45.076 45.100 0.029 0.000 0.818 243 G HN 0.114 8.440 8.290 0.059 0.000 0.486 244 K N 0.291 120.671 120.400 -0.034 0.000 2.471 244 K HA 0.734 5.100 4.320 -0.169 -0.148 0.252 244 K C -1.439 175.090 176.600 -0.118 0.000 0.938 244 K CA -1.624 54.575 56.287 -0.147 0.000 0.796 244 K CB 3.063 35.419 32.500 -0.240 0.000 1.161 244 K HN 0.045 8.288 8.250 -0.012 0.000 0.425 245 I N 2.731 123.238 120.570 -0.104 0.000 2.910 245 I HA 0.377 4.685 4.170 0.083 -0.089 0.310 245 I C -2.884 173.264 176.117 0.051 0.000 1.043 245 I CA -2.443 58.896 61.300 0.066 0.000 1.053 245 I CB 3.679 41.847 38.000 0.280 0.000 1.242 245 I HN 0.613 8.729 8.210 -0.156 0.000 0.452 246 F N 3.693 123.713 119.950 0.116 0.000 2.421 246 F HA 0.462 5.212 4.527 0.371 0.000 0.337 246 F C -2.315 173.700 175.800 0.357 0.000 1.105 246 F CA -1.570 56.603 58.000 0.287 0.000 1.049 246 F CB 3.019 42.203 39.000 0.306 0.000 1.139 246 F HN 0.231 8.756 8.300 0.374 0.000 0.479 247 V N 6.666 126.323 119.914 -0.430 0.000 2.735 247 V HA 0.606 4.760 4.120 0.056 0.000 0.310 247 V C -2.143 173.661 176.094 -0.484 0.000 1.061 247 V CA -3.193 59.009 62.300 -0.163 0.000 0.913 247 V CB 4.366 36.388 31.823 0.332 0.000 1.005 247 V HN 0.448 8.299 8.190 -0.564 0.000 0.428 248 G N 4.953 113.673 108.800 -0.134 0.000 2.816 248 G HA2 0.578 4.586 3.960 0.080 0.000 0.288 248 G HA3 0.578 4.522 3.960 -0.027 0.000 0.288 248 G C -1.512 173.420 174.900 0.053 0.000 1.334 248 G CA -1.415 43.675 45.100 -0.017 0.000 0.978 248 G HN 0.186 8.480 8.290 0.007 0.000 0.493 249 G N -1.073 107.771 108.800 0.073 0.000 2.171 249 G HA2 -0.334 3.679 3.960 0.088 0.000 0.238 249 G HA3 -0.334 3.672 3.960 0.076 0.000 0.238 249 G C -0.565 174.383 174.900 0.081 0.000 1.039 249 G CA 0.027 45.176 45.100 0.080 0.000 0.759 249 G HN -0.327 8.021 8.290 0.095 0.000 0.501 250 I N 0.779 121.363 120.570 0.023 0.000 2.377 250 I HA 0.148 4.347 4.170 0.048 0.000 0.293 250 I C -1.616 174.472 176.117 -0.048 0.000 0.987 250 I CA -0.462 60.822 61.300 -0.027 0.000 1.185 250 I CB 0.953 38.835 38.000 -0.197 0.000 1.341 250 I HN -0.680 7.444 8.210 0.017 0.097 0.455 251 G N 4.213 112.979 108.800 -0.055 0.000 3.021 251 G HA2 0.479 4.412 3.960 -0.045 0.000 0.290 251 G HA3 0.479 4.407 3.960 -0.053 0.000 0.290 251 G C -3.406 171.450 174.900 -0.073 0.000 1.291 251 G CA -1.360 43.705 45.100 -0.058 0.000 0.834 251 G HN 0.044 8.299 8.290 -0.057 0.000 0.564 252 P HA -0.099 4.286 4.420 -0.057 0.000 0.266 252 P C -0.908 176.344 177.300 -0.080 0.000 1.193 252 P CA 0.665 63.728 63.100 -0.062 0.000 0.770 252 P CB 0.317 31.989 31.700 -0.048 0.000 0.836 253 D N 0.555 120.913 120.400 -0.071 0.000 2.946 253 D HA -0.246 4.358 4.640 -0.059 0.000 0.202 253 D C 0.923 177.161 176.300 -0.102 0.000 1.068 253 D CA 1.587 55.539 54.000 -0.080 0.000 1.011 253 D CB -0.120 40.623 40.800 -0.095 0.000 1.105 253 D HN 0.213 8.549 8.370 -0.057 0.000 0.425 254 V N 0.506 120.360 119.914 -0.099 0.000 2.407 254 V HA -0.356 3.640 4.120 -0.207 0.000 0.248 254 V C -0.381 175.739 176.094 0.044 0.000 1.055 254 V CA 1.947 64.205 62.300 -0.071 0.000 1.049 254 V CB 0.150 31.960 31.823 -0.021 0.000 0.662 254 V HN -0.441 7.594 8.190 -0.090 0.101 0.455 255 R N -4.847 115.666 120.500 0.021 0.000 1.504 255 R HA -0.226 4.128 4.340 0.023 0.000 0.390 255 R C -1.598 174.773 176.300 0.118 0.000 1.308 255 R CA 0.131 56.262 56.100 0.052 0.000 1.250 255 R CB -1.434 28.897 30.300 0.052 0.000 3.548 255 R HN 0.041 8.292 8.270 -0.016 0.010 0.480 256 P HA -0.341 4.200 4.420 0.202 0.000 0.217 256 P C 0.954 178.357 177.300 0.171 0.000 1.148 256 P CA 2.763 65.950 63.100 0.144 0.000 0.828 256 P CB 0.111 31.852 31.700 0.070 0.000 0.783 257 K N -3.924 116.543 120.400 0.112 0.000 2.057 257 K HA -0.277 4.078 4.320 0.059 0.000 0.207 257 K C 2.462 179.143 176.600 0.135 0.000 1.049 257 K CA 3.839 60.180 56.287 0.090 0.000 0.931 257 K CB -0.535 32.003 32.500 0.063 0.000 0.714 257 K HN 0.272 8.554 8.250 0.088 0.020 0.440 258 E N -0.339 119.982 120.200 0.202 0.000 2.106 258 E HA -0.279 4.406 4.350 0.243 -0.189 0.192 258 E C 1.991 178.858 176.600 0.445 0.000 0.984 258 E CA 2.603 59.186 56.400 0.305 0.000 0.806 258 E CB -0.273 29.614 29.700 0.312 0.000 0.750 258 E HN -0.567 7.814 8.360 0.179 0.087 0.458 259 F N 0.730 120.819 119.950 0.232 0.000 2.095 259 F HA -0.392 4.208 4.527 0.121 0.000 0.298 259 F C 1.469 177.259 175.800 -0.017 0.000 1.104 259 F CA 2.555 60.618 58.000 0.105 0.000 1.232 259 F CB -0.048 38.948 39.000 -0.008 0.000 0.987 259 F HN -0.195 8.276 8.300 0.460 0.105 0.475 260 E N -0.951 119.139 120.200 -0.184 0.000 2.072 260 E HA -0.431 3.514 4.350 -0.676 0.000 0.191 260 E C 2.183 178.659 176.600 -0.207 0.000 0.985 260 E CA 3.335 59.522 56.400 -0.355 0.000 0.801 260 E CB -0.130 29.444 29.700 -0.210 0.000 0.750 260 E HN -0.423 7.954 8.360 0.029 0.000 0.452 261 E N -1.642 118.543 120.200 -0.025 0.000 2.152 261 E HA -0.256 4.074 4.350 -0.034 0.000 0.192 261 E C 2.226 178.877 176.600 0.085 0.000 0.983 261 E CA 2.153 58.569 56.400 0.027 0.000 0.818 261 E CB -0.409 29.346 29.700 0.091 0.000 0.758 261 E HN -0.611 7.774 8.360 0.041 0.000 0.467 262 F N 2.628 122.579 119.950 0.002 0.000 2.075 262 F HA -0.331 4.269 4.527 0.121 0.000 0.297 262 F C 1.626 177.382 175.800 -0.074 0.000 1.113 262 F CA 2.004 60.013 58.000 0.015 0.000 1.218 262 F CB 0.121 38.977 39.000 -0.239 0.000 0.984 262 F HN 0.221 8.472 8.300 0.277 0.215 0.472 263 F N -1.932 117.450 119.950 -0.947 0.000 2.407 263 F HA -0.304 2.684 4.527 -2.566 0.000 0.299 263 F C 1.646 176.767 175.800 -1.131 0.000 1.097 263 F CA 2.361 59.408 58.000 -1.588 0.000 1.422 263 F CB -0.371 37.807 39.000 -1.371 0.000 1.067 263 F HN -0.237 7.961 8.300 -0.169 0.000 0.539 264 S N -1.322 114.120 115.700 -0.430 0.000 2.419 264 S HA -0.304 4.261 4.470 -0.213 -0.223 0.235 264 S C 2.295 176.780 174.600 -0.191 0.000 1.019 264 S CA 2.622 60.674 58.200 -0.247 0.000 0.982 264 S CB -0.180 62.936 63.200 -0.139 0.000 0.789 264 S HN -0.447 7.529 8.310 -0.327 0.138 0.490 265 Q N 1.248 120.943 119.800 -0.174 0.000 2.181 265 Q HA -0.219 4.124 4.340 0.005 0.000 0.205 265 Q C 0.981 177.006 176.000 0.042 0.000 0.980 265 Q CA 2.075 57.869 55.803 -0.014 0.000 0.862 265 Q CB -0.293 28.496 28.738 0.085 0.000 0.905 265 Q HN -0.491 7.601 8.270 -0.236 0.037 0.429 266 W N -1.227 119.973 121.300 -0.166 0.000 1.931 266 W HA 0.205 4.753 4.660 -0.186 0.000 0.346 266 W C -1.625 174.699 176.519 -0.325 0.000 0.775 266 W CA -1.657 55.547 57.345 -0.235 0.000 2.738 266 W CB -0.170 29.102 29.460 -0.313 0.000 1.908 266 W HN -0.580 7.266 8.180 -0.360 0.118 0.665 267 G N -0.422 108.234 108.800 -0.239 0.000 2.343 267 G HA2 -0.133 3.533 3.960 -0.490 0.000 0.298 267 G HA3 -0.133 3.728 3.960 -0.166 0.000 0.298 267 G C -0.300 174.626 174.900 0.043 0.000 1.644 267 G CA 0.218 45.209 45.100 -0.180 0.000 0.958 267 G HN -0.725 7.418 8.290 -0.137 0.065 0.702 268 T N 4.072 118.657 114.554 0.051 0.000 2.759 268 T HA -0.246 4.092 4.350 -0.018 0.000 0.269 268 T C 0.586 175.272 174.700 -0.025 0.000 1.042 268 T CA 2.237 64.343 62.100 0.010 0.000 1.140 268 T CB 0.359 69.230 68.868 0.005 0.000 0.864 268 T HN 0.243 8.506 8.240 0.038 0.000 0.455 269 I N -0.959 119.618 120.570 0.012 0.000 7.450 269 I HA -0.413 3.731 4.170 -0.436 -0.236 0.126 269 I C 0.153 176.160 176.117 -0.184 0.000 1.839 269 I CA -0.018 61.128 61.300 -0.255 0.000 2.040 269 I CB -0.943 36.813 38.000 -0.407 0.000 3.653 269 I HN -0.261 8.073 8.210 0.229 0.013 0.170 270 I N 1.710 122.199 120.570 -0.135 0.000 2.264 270 I HA -0.260 3.869 4.170 -0.069 0.000 0.248 270 I C 0.558 176.605 176.117 -0.117 0.000 1.111 270 I CA 1.318 62.561 61.300 -0.094 0.000 1.382 270 I CB -0.192 37.771 38.000 -0.061 0.000 1.060 270 I HN 0.012 8.223 8.210 -0.116 -0.071 0.418 271 D N -3.900 116.394 120.400 -0.176 0.000 2.654 271 D HA 0.119 4.672 4.640 -0.145 0.000 0.231 271 D C -2.453 173.687 176.300 -0.266 0.000 1.239 271 D CA -0.208 53.692 54.000 -0.166 0.000 0.790 271 D CB 2.963 43.711 40.800 -0.087 0.000 1.480 271 D HN -0.856 7.368 8.370 -0.228 0.009 0.442 272 A N 1.156 123.826 122.820 -0.249 0.000 2.488 272 A HA 0.436 4.659 4.320 -0.339 -0.106 0.295 272 A C -2.178 175.325 177.584 -0.134 0.000 1.045 272 A CA -0.780 51.051 52.037 -0.344 0.000 0.703 272 A CB 2.760 21.352 19.000 -0.680 0.000 1.271 272 A HN 0.068 8.112 8.150 -0.176 0.000 0.400 273 Q N 0.241 120.065 119.800 0.040 0.000 2.511 273 Q HA 0.378 4.788 4.340 0.116 0.000 0.289 273 Q C -1.733 174.378 176.000 0.185 0.000 1.021 273 Q CA -1.174 54.703 55.803 0.124 0.000 0.785 273 Q CB 3.071 31.840 28.738 0.052 0.000 1.472 273 Q HN 0.865 9.076 8.270 0.072 0.102 0.411 274 L N 1.000 122.228 121.223 0.008 0.000 2.628 274 L HA 0.141 4.281 4.340 -0.332 0.000 0.229 274 L C 0.541 177.237 176.870 -0.290 0.000 1.137 274 L CA -0.091 54.614 54.840 -0.225 0.000 0.909 274 L CB -0.505 41.402 42.059 -0.253 0.000 1.137 274 L HN 0.602 8.837 8.230 0.009 0.000 0.470 275 M N -5.299 114.208 119.600 -0.155 0.000 7.318 275 M HA -0.558 3.863 4.480 -0.098 0.000 0.130 275 M C -0.918 175.303 176.300 -0.132 0.000 0.480 275 M CA 2.644 57.852 55.300 -0.154 0.000 1.311 275 M CB -1.376 31.089 32.600 -0.226 0.000 0.422 275 M HN -0.269 7.899 8.290 -0.063 0.083 0.250 276 L N -4.544 116.582 121.223 -0.162 0.000 3.941 276 L HA -0.335 3.938 4.340 -0.112 0.000 0.455 276 L C -0.285 176.534 176.870 -0.084 0.000 1.179 276 L CA 0.820 55.590 54.840 -0.116 0.000 0.782 276 L CB -3.200 38.794 42.059 -0.109 0.000 1.679 276 L HN -0.090 7.974 8.230 -0.233 0.027 0.871 277 D N -0.974 119.376 120.400 -0.082 0.000 2.104 277 D HA -0.351 4.236 4.640 -0.087 0.000 0.194 277 D C 0.704 176.961 176.300 -0.072 0.000 0.994 277 D CA 3.208 57.158 54.000 -0.084 0.000 0.830 277 D CB 0.553 41.296 40.800 -0.095 0.000 0.959 277 D HN 0.173 8.895 8.370 -0.083 -0.402 0.452 278 K N -4.804 115.561 120.400 -0.058 0.000 2.358 278 K HA 0.121 4.412 4.320 -0.048 0.000 0.200 278 K C -1.327 175.250 176.600 -0.039 0.000 1.030 278 K CA -0.539 55.721 56.287 -0.045 0.000 1.097 278 K CB 0.433 32.913 32.500 -0.034 0.000 0.862 278 K HN -0.027 8.191 8.250 -0.053 0.000 0.534 279 D N -2.213 118.159 120.400 -0.047 0.000 2.751 279 D HA -0.188 4.418 4.640 -0.058 0.000 0.233 279 D C -0.044 176.236 176.300 -0.034 0.000 1.149 279 D CA 1.556 55.529 54.000 -0.046 0.000 0.682 279 D CB -0.943 39.833 40.800 -0.039 0.000 1.068 279 D HN -0.066 8.073 8.370 -0.056 0.197 0.429 280 T N -6.277 108.261 114.554 -0.028 0.000 3.044 280 T HA 0.011 4.352 4.350 -0.015 0.000 0.260 280 T C 0.422 175.118 174.700 -0.007 0.000 1.019 280 T CA 0.212 62.303 62.100 -0.014 0.000 0.921 280 T CB 1.512 70.376 68.868 -0.007 0.000 1.053 280 T HN -0.368 7.841 8.240 -0.030 0.013 0.533 281 G N 1.603 110.393 108.800 -0.016 0.000 3.724 281 G HA2 -0.104 3.873 3.960 0.027 0.000 0.212 281 G HA3 -0.104 3.850 3.960 -0.010 0.000 0.212 281 G C 1.027 175.916 174.900 -0.018 0.000 0.928 281 G CA 0.509 45.609 45.100 -0.001 0.000 0.879 281 G HN -0.223 7.998 8.290 -0.033 0.050 0.424 282 Q N 0.668 120.447 119.800 -0.035 0.000 2.181 282 Q HA -0.345 3.970 4.340 -0.042 0.000 0.205 282 Q C 1.117 176.893 176.000 -0.374 0.000 0.980 282 Q CA 2.846 58.553 55.803 -0.159 0.000 0.862 282 Q CB -0.122 28.545 28.738 -0.118 0.000 0.905 282 Q HN 0.390 8.649 8.270 -0.018 0.000 0.429 283 S N -4.269 111.296 115.700 -0.226 0.000 2.419 283 S HA -0.243 4.070 4.470 -0.263 0.000 0.235 283 S C 0.220 174.675 174.600 -0.242 0.000 1.019 283 S CA 2.312 60.378 58.200 -0.224 0.000 0.982 283 S CB -0.005 63.116 63.200 -0.132 0.000 0.789 283 S HN -0.136 8.062 8.310 -0.147 0.025 0.490 284 R N -2.585 117.800 120.500 -0.192 0.000 2.807 284 R HA 0.140 4.375 4.340 -0.176 0.000 0.276 284 R C 0.205 176.455 176.300 -0.084 0.000 0.979 284 R CA -0.540 55.475 56.100 -0.141 0.000 0.928 284 R CB 2.154 32.410 30.300 -0.073 0.000 1.191 284 R HN -0.554 7.463 8.270 -0.154 0.160 0.471 285 G N 2.004 110.781 108.800 -0.038 0.000 2.659 285 G HA2 -0.334 3.728 3.960 0.170 0.000 0.212 285 G HA3 -0.334 3.683 3.960 0.076 -0.011 0.212 285 G C -1.817 173.173 174.900 0.150 0.000 1.226 285 G CA 0.467 45.620 45.100 0.089 0.000 0.739 285 G HN 0.883 9.023 8.290 -0.068 0.109 0.528 286 F N -0.472 119.419 119.950 -0.098 0.000 2.685 286 F HA 0.360 4.791 4.527 -0.232 -0.043 0.315 286 F C -2.631 172.978 175.800 -0.318 0.000 1.126 286 F CA -2.573 55.306 58.000 -0.201 0.000 0.950 286 F CB 2.619 41.569 39.000 -0.083 0.000 1.360 286 F HN -1.003 7.118 8.300 -0.179 0.071 0.469 287 G N -2.441 106.096 108.800 -0.439 0.000 2.642 287 G HA2 0.503 3.783 3.960 -1.133 0.000 0.293 287 G HA3 0.503 4.045 3.960 -0.698 0.000 0.293 287 G C -3.428 171.554 174.900 0.137 0.000 1.341 287 G CA -1.163 43.603 45.100 -0.556 0.000 0.916 287 G HN 0.765 8.742 8.290 -0.300 0.133 0.474 288 F N -0.348 119.648 119.950 0.077 0.000 2.477 288 F HA 0.656 5.260 4.527 0.129 0.000 0.335 288 F C -1.949 173.842 175.800 -0.015 0.000 1.130 288 F CA -2.559 55.513 58.000 0.119 0.000 0.948 288 F CB 3.930 43.003 39.000 0.122 0.000 1.154 288 F HN 0.478 8.992 8.300 0.357 0.000 0.439 289 V N 5.863 125.636 119.914 -0.236 0.000 2.656 289 V HA 0.256 4.024 4.120 -0.586 0.000 0.307 289 V C -1.401 174.404 176.094 -0.483 0.000 1.051 289 V CA -1.664 60.295 62.300 -0.568 0.000 0.893 289 V CB 3.371 34.599 31.823 -0.992 0.000 0.999 289 V HN 0.260 8.317 8.190 -0.221 0.000 0.426 290 T N 7.272 121.519 114.554 -0.512 0.000 2.823 290 T HA 0.653 4.990 4.350 -0.270 -0.149 0.279 290 T C -1.244 173.171 174.700 -0.475 0.000 0.998 290 T CA -1.432 60.449 62.100 -0.365 0.000 0.994 290 T CB 1.880 70.618 68.868 -0.215 0.000 0.960 290 T HN 0.898 8.715 8.240 -0.545 0.096 0.448 291 Y N 3.930 124.168 120.300 -0.103 0.000 2.429 291 Y HA 0.113 4.583 4.550 -0.133 0.000 0.342 291 Y C -0.111 175.746 175.900 -0.072 0.000 1.004 291 Y CA -0.938 57.103 58.100 -0.098 0.000 1.075 291 Y CB 2.907 41.324 38.460 -0.072 0.000 1.214 291 Y HN 0.586 8.863 8.280 -0.006 0.000 0.455 292 D N 0.976 121.448 120.400 0.120 0.000 2.178 292 D HA -0.287 4.365 4.640 0.020 0.000 0.201 292 D C -0.190 176.137 176.300 0.045 0.000 0.980 292 D CA 1.836 55.865 54.000 0.048 0.000 0.842 292 D CB 0.151 40.966 40.800 0.026 0.000 0.948 292 D HN 0.373 8.836 8.370 0.154 0.000 0.472 293 S N -3.497 112.239 115.700 0.059 0.000 2.500 293 S HA 0.188 4.805 4.470 0.017 -0.137 0.301 293 S C 0.009 174.621 174.600 0.020 0.000 1.092 293 S CA -2.194 56.018 58.200 0.020 0.000 1.030 293 S CB 1.830 65.024 63.200 -0.010 0.000 1.031 293 S HN -0.784 7.565 8.310 0.096 0.018 0.483 294 A N 6.847 129.677 122.820 0.016 0.000 1.972 294 A HA -0.312 4.036 4.320 0.046 0.000 0.219 294 A C 1.098 178.674 177.584 -0.012 0.000 1.169 294 A CA 2.949 54.997 52.037 0.018 0.000 0.635 294 A CB -0.283 18.727 19.000 0.016 0.000 0.810 294 A HN 0.400 8.556 8.150 0.011 0.000 0.446 295 D N -1.327 119.055 120.400 -0.030 0.000 2.149 295 D HA -0.295 4.324 4.640 -0.034 0.000 0.198 295 D C 1.342 177.593 176.300 -0.082 0.000 0.990 295 D CA 2.812 56.785 54.000 -0.045 0.000 0.839 295 D CB -0.227 40.548 40.800 -0.040 0.000 0.948 295 D HN -0.560 7.775 8.370 -0.022 0.022 0.460 296 A N -1.678 121.054 122.820 -0.147 0.000 1.933 296 A HA -0.217 3.992 4.320 -0.185 0.000 0.218 296 A C 2.146 179.584 177.584 -0.244 0.000 1.175 296 A CA 2.918 54.777 52.037 -0.296 0.000 0.628 296 A CB -0.641 17.962 19.000 -0.661 0.000 0.814 296 A HN -0.606 7.358 8.150 -0.124 0.111 0.444 297 V N -1.140 118.686 119.914 -0.147 0.000 2.343 297 V HA -0.499 3.716 4.120 0.159 0.000 0.247 297 V C 1.871 177.966 176.094 0.001 0.000 1.051 297 V CA 3.236 65.561 62.300 0.040 0.000 1.036 297 V CB -0.662 31.228 31.823 0.112 0.000 0.654 297 V HN -0.510 7.492 8.190 -0.116 0.119 0.451 298 D N -1.333 119.046 120.400 -0.034 0.000 2.149 298 D HA -0.247 4.373 4.640 -0.034 0.000 0.198 298 D C 2.428 178.666 176.300 -0.104 0.000 0.990 298 D CA 3.313 57.283 54.000 -0.050 0.000 0.839 298 D CB -0.742 40.034 40.800 -0.041 0.000 0.948 298 D HN -0.611 7.639 8.370 -0.036 0.098 0.460 299 R N -1.813 118.609 120.500 -0.130 0.000 2.091 299 R HA -0.304 3.941 4.340 -0.158 0.000 0.238 299 R C 2.265 178.324 176.300 -0.402 0.000 1.136 299 R CA 3.138 59.114 56.100 -0.207 0.000 0.959 299 R CB -0.338 29.873 30.300 -0.148 0.000 0.856 299 R HN -0.761 7.338 8.270 -0.097 0.113 0.437 300 V N -0.514 119.056 119.914 -0.573 0.000 2.591 300 V HA -0.235 3.277 4.120 -1.013 0.000 0.249 300 V C 0.791 176.679 176.094 -0.343 0.000 1.053 300 V CA 1.803 63.637 62.300 -0.776 0.000 1.068 300 V CB -0.375 30.904 31.823 -0.906 0.000 0.689 300 V HN -0.674 7.274 8.190 -0.394 0.006 0.462 301 C N -1.981 117.214 119.300 -0.176 0.000 2.413 301 C HA -0.418 4.016 4.460 -0.043 0.000 0.276 301 C C 2.131 177.073 174.990 -0.081 0.000 1.236 301 C CA 2.926 61.897 59.018 -0.078 0.000 1.735 301 C CB -0.944 26.775 27.740 -0.035 0.000 2.031 301 C HN -0.384 7.627 8.230 -0.159 0.123 0.474 302 Q N -2.200 117.533 119.800 -0.111 0.000 2.170 302 Q HA -0.242 4.066 4.340 -0.055 0.000 0.203 302 Q C 0.931 176.871 176.000 -0.099 0.000 0.976 302 Q CA 2.480 58.230 55.803 -0.090 0.000 0.858 302 Q CB 0.205 28.886 28.738 -0.096 0.000 0.907 302 Q HN -0.480 7.708 8.270 -0.136 -0.000 0.433 303 N N -1.745 116.845 118.700 -0.184 0.000 3.234 303 N HA 0.093 4.773 4.740 -0.100 0.000 0.272 303 N C -1.194 174.228 175.510 -0.147 0.000 1.254 303 N CA -0.608 52.327 53.050 -0.191 0.000 1.087 303 N CB -1.409 36.864 38.487 -0.357 0.000 1.356 303 N HN -0.666 7.429 8.380 -0.255 0.132 0.511 304 K N -0.026 120.386 120.400 0.020 0.000 2.074 304 K HA -0.269 4.062 4.320 0.019 0.000 0.209 304 K C -1.068 175.605 176.600 0.122 0.000 1.048 304 K CA 2.330 58.697 56.287 0.133 0.000 0.926 304 K CB 0.411 33.118 32.500 0.346 0.000 0.713 304 K HN -0.674 7.550 8.250 0.037 0.048 0.444 305 F N -5.279 114.649 119.950 -0.036 0.000 2.444 305 F HA 0.914 5.815 4.527 0.045 -0.347 0.342 305 F C 0.258 176.056 175.800 -0.004 0.000 1.121 305 F CA -1.877 56.129 58.000 0.010 0.000 0.997 305 F CB 1.910 40.929 39.000 0.032 0.000 1.130 305 F HN -0.649 7.890 8.300 0.408 0.005 0.454 306 I N 4.135 124.789 120.570 0.140 0.000 2.474 306 I HA 0.107 4.345 4.170 0.113 0.000 0.294 306 I C -1.461 174.831 176.117 0.291 0.000 1.005 306 I CA -1.422 59.984 61.300 0.177 0.000 1.113 306 I CB 3.438 41.542 38.000 0.173 0.000 1.289 306 I HN -0.149 8.119 8.210 0.097 0.000 0.436 307 D N 6.402 126.961 120.400 0.265 0.000 2.359 307 D HA -0.080 4.677 4.640 0.195 0.000 0.250 307 D C -1.437 175.021 176.300 0.263 0.000 1.264 307 D CA 0.380 54.515 54.000 0.224 0.000 0.911 307 D CB -0.278 40.619 40.800 0.162 0.000 1.056 307 D HN 0.186 8.693 8.370 0.229 0.000 0.499 308 F N 8.135 128.032 119.950 -0.088 0.000 2.484 308 F HA 0.042 4.207 4.527 -0.603 0.000 0.268 308 F C -0.052 175.596 175.800 -0.254 0.000 0.965 308 F CA 0.686 58.410 58.000 -0.461 0.000 1.119 308 F CB 1.318 39.821 39.000 -0.829 0.000 1.153 308 F HN -0.465 7.962 8.300 0.211 0.000 0.689 309 K N -2.098 118.082 120.400 -0.367 0.000 2.570 309 K HA 0.141 4.158 4.320 -0.505 0.000 0.210 309 K C -1.156 175.350 176.600 -0.156 0.000 1.048 309 K CA -1.363 54.684 56.287 -0.400 0.000 1.167 309 K CB -1.195 31.057 32.500 -0.415 0.000 0.892 309 K HN -0.053 8.119 8.250 -0.130 0.000 0.480 310 D N -3.161 117.197 120.400 -0.069 0.000 2.746 310 D HA -0.317 4.549 4.640 0.021 -0.214 0.236 310 D C -0.290 176.018 176.300 0.012 0.000 1.129 310 D CA 1.563 55.557 54.000 -0.011 0.000 0.691 310 D CB -1.653 39.131 40.800 -0.026 0.000 1.077 310 D HN -0.271 8.068 8.370 -0.054 -0.001 0.432 311 R N -4.830 115.693 120.500 0.039 0.000 2.468 311 R HA 0.029 4.407 4.340 0.064 0.000 0.352 311 R C -1.415 174.962 176.300 0.129 0.000 0.858 311 R CA -0.824 55.316 56.100 0.066 0.000 1.108 311 R CB 1.583 31.906 30.300 0.038 0.000 1.741 311 R HN 0.022 8.321 8.270 0.048 0.000 0.504 312 K N -2.926 117.569 120.400 0.159 0.000 7.548 312 K HA -0.357 4.349 4.320 0.236 -0.245 0.614 312 K C -0.713 175.994 176.600 0.178 0.000 2.594 312 K CA 0.885 57.314 56.287 0.237 0.000 1.990 312 K CB -0.846 31.888 32.500 0.391 0.000 2.036 312 K HN -0.071 8.259 8.250 0.133 0.000 0.281 313 I N -4.608 116.027 120.570 0.108 0.000 2.646 313 I HA 0.469 4.640 4.170 0.001 0.000 0.299 313 I C -1.665 174.217 176.117 -0.391 0.000 1.036 313 I CA -2.007 59.290 61.300 -0.006 0.000 1.074 313 I CB 4.000 42.125 38.000 0.209 0.000 1.258 313 I HN 0.060 8.438 8.210 0.154 -0.076 0.430 314 E N 5.050 124.970 120.200 -0.465 0.000 2.156 314 E HA 0.647 4.506 4.350 -1.156 -0.203 0.279 314 E C -1.178 175.329 176.600 -0.155 0.000 0.965 314 E CA -1.969 54.023 56.400 -0.679 0.000 0.789 314 E CB 1.868 31.203 29.700 -0.608 0.000 1.098 314 E HN 0.304 8.530 8.360 -0.223 0.000 0.397 315 I N 6.403 126.922 120.570 -0.085 0.000 2.433 315 I HA 0.413 4.819 4.170 0.194 -0.119 0.292 315 I C -1.779 174.434 176.117 0.159 0.000 1.001 315 I CA -1.097 60.274 61.300 0.118 0.000 1.119 315 I CB 2.183 40.262 38.000 0.131 0.000 1.289 315 I HN 0.104 8.197 8.210 -0.194 0.000 0.438 316 K N 5.780 126.355 120.400 0.291 0.000 2.422 316 K HA 0.371 4.792 4.320 0.169 0.000 0.251 316 K C -1.448 175.315 176.600 0.271 0.000 0.933 316 K CA -2.179 54.258 56.287 0.249 0.000 0.798 316 K CB 3.974 36.616 32.500 0.237 0.000 1.238 316 K HN 0.529 9.026 8.250 0.412 0.000 0.428 317 R N 2.422 123.028 120.500 0.176 0.000 2.697 317 R HA -0.267 4.174 4.340 0.168 0.000 0.265 317 R C 0.194 176.588 176.300 0.157 0.000 1.009 317 R CA 1.005 57.196 56.100 0.152 0.000 1.099 317 R CB 0.121 30.479 30.300 0.096 0.000 0.965 317 R HN 0.440 8.791 8.270 0.135 0.000 0.428 318 A N 3.317 126.215 122.820 0.131 0.000 2.561 318 A HA -0.176 4.270 4.320 0.210 0.000 0.234 318 A C -0.948 176.696 177.584 0.099 0.000 1.055 318 A CA 1.146 53.258 52.037 0.125 0.000 0.756 318 A CB 0.476 19.498 19.000 0.036 0.000 0.986 318 A HN 0.151 8.364 8.150 0.104 0.000 0.505 319 E N 1.025 121.286 120.200 0.101 0.000 2.416 319 E HA 0.332 4.717 4.350 0.058 0.000 0.273 319 E C -2.176 174.488 176.600 0.107 0.000 0.935 319 E CA -2.834 53.605 56.400 0.064 0.000 0.784 319 E CB 1.529 31.227 29.700 -0.004 0.000 1.301 319 E HN -0.135 8.308 8.360 0.139 0.000 0.454 320 P HA 0.112 4.610 4.420 0.130 0.000 0.267 320 P C 0.535 177.974 177.300 0.232 0.000 1.200 320 P CA -0.250 62.937 63.100 0.145 0.000 0.772 320 P CB 0.872 32.643 31.700 0.118 0.000 0.855 321 R N 1.684 122.256 120.500 0.120 0.000 2.127 321 R HA -0.283 4.008 4.340 -0.081 0.000 0.238 321 R C 0.339 176.455 176.300 -0.307 0.000 1.134 321 R CA 1.373 57.446 56.100 -0.046 0.000 0.975 321 R CB -0.963 29.310 30.300 -0.044 0.000 0.865 321 R HN 0.538 8.871 8.270 0.106 0.000 0.447 322 H N 0.000 119.067 119.070 -0.006 0.000 2.539 322 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 322 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 322 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 322 H HN 0.000 8.335 8.280 0.122 0.018 0.496