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 2ka3_1_C DATA FIRST_RESID 846 DATA SEQUENCE PVPQVAFSAA LSLPRSEPGT VPFDRVLLND GGYYDPETGV FTAPLAGRYL DATA SEQUENCE LSAVLTGHRH EKVEAVLSRS NQGVARVDSG GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TLGVFSLILP LQAGDTVCVD LVMGQLAHSE EPLTIFSGAL LYGDPELEHA 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 846 P HA 0.000 4.408 4.420 -0.020 0.000 0.216 846 P C 0.000 177.277 177.300 -0.039 0.000 1.155 846 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 846 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 847 V N 1.220 121.119 119.914 -0.024 0.000 2.376 847 V HA 0.371 4.466 4.120 -0.040 0.000 0.287 847 V C -0.473 175.615 176.094 -0.010 0.000 1.015 847 V CA -0.973 61.314 62.300 -0.023 0.000 0.834 847 V CB 2.095 33.913 31.823 -0.009 0.000 1.001 847 V HN 0.036 8.218 8.190 -0.014 0.000 0.428 848 P HA 0.031 4.458 4.420 0.011 0.000 0.234 848 P C -0.841 176.475 177.300 0.027 0.000 1.175 848 P CA -0.010 63.094 63.100 0.006 0.000 0.801 848 P CB 0.475 32.172 31.700 -0.005 0.000 0.891 849 Q N -0.541 119.274 119.800 0.025 0.000 2.429 849 Q HA -0.314 4.047 4.340 0.035 0.000 0.365 849 Q C -1.704 174.336 176.000 0.066 0.000 1.384 849 Q CA 0.183 56.010 55.803 0.040 0.000 1.089 849 Q CB -0.414 28.346 28.738 0.036 0.000 1.264 849 Q HN 0.180 8.412 8.270 0.011 0.045 0.342 850 V N -0.898 119.059 119.914 0.071 0.000 2.604 850 V HA 0.311 4.683 4.120 0.154 -0.159 0.305 850 V C -1.948 174.223 176.094 0.128 0.000 1.043 850 V CA -1.421 60.948 62.300 0.115 0.000 0.888 850 V CB 1.947 33.796 31.823 0.044 0.000 0.995 850 V HN -0.429 7.793 8.190 0.055 0.000 0.429 851 A N 4.940 127.863 122.820 0.172 0.000 2.469 851 A HA 0.518 4.822 4.320 -0.028 0.000 0.299 851 A C -2.251 175.484 177.584 0.251 0.000 1.098 851 A CA -1.168 50.922 52.037 0.088 0.000 0.737 851 A CB 3.645 22.654 19.000 0.014 0.000 1.312 851 A HN -0.090 8.352 8.150 0.218 -0.162 0.414 852 F N -5.319 114.670 119.950 0.065 0.000 2.596 852 F HA 0.754 5.522 4.527 0.155 -0.149 0.311 852 F C -2.226 173.668 175.800 0.156 0.000 1.116 852 F CA -1.732 56.352 58.000 0.141 0.000 0.957 852 F CB 3.022 42.139 39.000 0.195 0.000 1.250 852 F HN -0.316 7.647 8.300 -0.562 0.000 0.444 853 S N 1.251 117.122 115.700 0.286 0.000 2.561 853 S HA 0.271 5.031 4.470 0.263 -0.132 0.292 853 S C -2.389 172.339 174.600 0.213 0.000 1.107 853 S CA 0.260 58.585 58.200 0.207 0.000 0.969 853 S CB 1.523 64.771 63.200 0.080 0.000 1.150 853 S HN 0.244 8.727 8.310 0.288 0.000 0.451 854 A N 5.814 128.776 122.820 0.237 0.000 2.380 854 A HA 1.029 5.647 4.320 0.211 -0.172 0.315 854 A C -2.446 175.259 177.584 0.200 0.000 1.101 854 A CA -2.127 50.013 52.037 0.171 0.000 0.771 854 A CB 4.040 22.960 19.000 -0.133 0.000 1.287 854 A HN 0.344 8.689 8.150 0.325 0.000 0.436 855 A N -1.401 121.547 122.820 0.213 0.000 2.556 855 A HA 0.389 4.807 4.320 0.163 0.000 0.294 855 A C -2.819 174.865 177.584 0.167 0.000 1.091 855 A CA -0.871 51.266 52.037 0.166 0.000 0.704 855 A CB 3.500 22.571 19.000 0.118 0.000 1.300 855 A HN 0.468 8.662 8.150 0.254 0.109 0.406 856 L N -0.657 120.643 121.223 0.128 0.000 2.464 856 L HA 0.631 5.040 4.340 0.114 0.000 0.266 856 L C -1.506 175.410 176.870 0.077 0.000 0.965 856 L CA -0.204 54.704 54.840 0.113 0.000 0.833 856 L CB 2.233 44.370 42.059 0.129 0.000 1.296 856 L HN 0.159 8.457 8.230 0.113 0.000 0.405 857 S N 5.134 120.870 115.700 0.060 0.000 3.004 857 S HA 0.135 4.630 4.470 0.043 0.000 0.244 857 S C -0.978 173.642 174.600 0.033 0.000 0.870 857 S CA -0.347 57.880 58.200 0.044 0.000 1.267 857 S CB 0.975 64.198 63.200 0.039 0.000 1.208 857 S HN 0.586 8.932 8.310 0.059 0.000 0.624 858 L N 0.777 122.020 121.223 0.034 0.000 2.749 858 L HA -0.167 4.183 4.340 0.016 0.000 0.313 858 L C -1.081 175.802 176.870 0.022 0.000 1.251 858 L CA 0.752 55.607 54.840 0.024 0.000 0.867 858 L CB -0.435 41.640 42.059 0.028 0.000 1.122 858 L HN -0.345 7.911 8.230 0.042 0.000 0.513 859 P HA 0.025 4.454 4.420 0.015 0.000 0.216 859 P C -0.706 176.603 177.300 0.016 0.000 1.156 859 P CA 0.915 64.024 63.100 0.014 0.000 0.855 859 P CB 0.636 32.342 31.700 0.009 0.000 0.786 860 R N -3.602 116.908 120.500 0.016 0.000 2.741 860 R HA 0.145 4.497 4.340 0.020 0.000 0.274 860 R C -2.158 174.152 176.300 0.018 0.000 1.029 860 R CA -1.101 55.010 56.100 0.017 0.000 0.880 860 R CB 0.687 30.994 30.300 0.013 0.000 1.264 860 R HN -0.733 7.546 8.270 0.015 0.000 0.465 861 S N 1.210 116.922 115.700 0.019 0.000 4.607 861 S HA -0.416 4.426 4.470 0.023 -0.358 0.553 861 S C -0.300 174.310 174.600 0.017 0.000 0.985 861 S CA 1.193 59.404 58.200 0.018 0.000 1.016 861 S CB -0.119 63.089 63.200 0.014 0.000 1.258 861 S HN 0.177 8.498 8.310 0.019 0.000 0.434 862 E N 5.938 126.150 120.200 0.020 0.000 2.235 862 E HA 0.322 4.680 4.350 0.014 0.000 0.265 862 E C -1.198 175.412 176.600 0.017 0.000 0.940 862 E CA -2.990 53.421 56.400 0.019 0.000 0.819 862 E CB 2.112 31.827 29.700 0.026 0.000 1.206 862 E HN -0.353 8.349 8.360 0.025 -0.326 0.409 863 P HA 0.064 4.491 4.420 0.011 0.000 0.235 863 P C -0.997 176.312 177.300 0.016 0.000 1.177 863 P CA -0.172 62.935 63.100 0.012 0.000 0.785 863 P CB 0.767 32.471 31.700 0.007 0.000 0.885 864 G N 0.087 108.899 108.800 0.021 0.000 2.635 864 G HA2 0.056 4.032 3.960 0.026 0.000 0.194 864 G HA3 0.056 4.030 3.960 0.022 0.000 0.194 864 G C -2.173 172.748 174.900 0.034 0.000 1.198 864 G CA 0.394 45.510 45.100 0.026 0.000 0.972 864 G HN -0.783 7.644 8.290 0.022 -0.124 0.520 865 T N 1.641 116.217 114.554 0.037 0.000 2.930 865 T HA -0.053 4.329 4.350 0.054 0.000 0.306 865 T C -0.177 174.553 174.700 0.050 0.000 1.045 865 T CA 1.272 63.401 62.100 0.048 0.000 1.134 865 T CB 0.228 69.124 68.868 0.047 0.000 0.961 865 T HN -0.128 8.132 8.240 0.033 0.000 0.545 866 V N 6.674 126.627 119.914 0.065 0.000 2.439 866 V HA 0.231 4.535 4.120 0.057 -0.150 0.282 866 V C -1.009 175.142 176.094 0.096 0.000 1.039 866 V CA -2.785 59.559 62.300 0.072 0.000 0.913 866 V CB 1.115 32.986 31.823 0.080 0.000 0.983 866 V HN 0.127 8.360 8.190 0.072 0.000 0.460 867 P HA 0.256 4.802 4.420 0.210 0.000 0.348 867 P C -1.739 175.704 177.300 0.237 0.000 1.286 867 P CA -1.146 62.042 63.100 0.146 0.000 0.781 867 P CB 1.104 32.814 31.700 0.017 0.000 1.688 868 F N -4.100 115.834 119.950 -0.026 0.000 2.588 868 F HA 0.262 4.794 4.527 0.009 0.000 0.314 868 F C -1.011 174.776 175.800 -0.020 0.000 1.134 868 F CA -1.681 56.311 58.000 -0.013 0.000 0.961 868 F CB 1.897 40.884 39.000 -0.021 0.000 1.239 868 F HN -0.193 8.023 8.300 -0.141 0.000 0.448 869 D N 0.423 120.801 120.400 -0.036 0.000 2.454 869 D HA 0.011 4.503 4.640 -0.247 0.000 0.214 869 D C 0.927 177.220 176.300 -0.013 0.000 1.088 869 D CA -0.015 53.920 54.000 -0.108 0.000 0.855 869 D CB 1.309 42.072 40.800 -0.061 0.000 1.025 869 D HN 0.239 8.650 8.370 0.068 0.000 0.502 870 R N 1.237 121.798 120.500 0.102 0.000 2.755 870 R HA 0.334 4.718 4.340 0.073 0.000 0.268 870 R C -1.076 175.342 176.300 0.197 0.000 1.295 870 R CA -1.828 54.343 56.100 0.118 0.000 1.379 870 R CB -0.991 29.372 30.300 0.105 0.000 1.170 870 R HN -0.472 7.896 8.270 0.162 0.000 0.584 871 V N 4.433 124.458 119.914 0.185 0.000 2.393 871 V HA -0.272 4.017 4.120 0.283 0.000 0.257 871 V C -0.135 176.038 176.094 0.131 0.000 1.040 871 V CA 1.664 64.086 62.300 0.203 0.000 1.097 871 V CB -1.140 30.775 31.823 0.153 0.000 1.101 871 V HN 0.077 8.334 8.190 0.112 0.000 0.479 872 L N 9.136 130.438 121.223 0.131 0.000 2.202 872 L HA -0.009 4.378 4.340 0.077 0.000 0.205 872 L C 0.232 177.152 176.870 0.082 0.000 1.083 872 L CA 1.577 56.472 54.840 0.092 0.000 0.790 872 L CB 1.061 43.172 42.059 0.085 0.000 0.942 872 L HN 0.011 8.333 8.230 0.155 0.000 0.452 873 L N -2.850 118.433 121.223 0.101 0.000 2.705 873 L HA 0.214 4.608 4.340 0.090 0.000 0.260 873 L C -2.763 174.194 176.870 0.145 0.000 0.921 873 L CA 0.901 55.799 54.840 0.098 0.000 0.948 873 L CB 3.445 45.545 42.059 0.068 0.000 1.427 873 L HN -0.834 7.470 8.230 0.123 0.000 0.432 874 N N 4.296 123.095 118.700 0.165 0.000 3.719 874 N HA 0.103 5.264 4.740 0.327 -0.225 0.126 874 N C -0.116 175.493 175.510 0.165 0.000 1.099 874 N CA 0.374 53.560 53.050 0.226 0.000 2.167 874 N CB -0.285 38.323 38.487 0.202 0.000 1.595 874 N HN 0.197 8.657 8.380 0.133 0.000 0.734 875 D N 0.566 121.072 120.400 0.176 0.000 2.123 875 D HA -0.185 4.493 4.640 0.063 0.000 0.196 875 D C 0.810 177.101 176.300 -0.015 0.000 0.992 875 D CA 2.540 56.596 54.000 0.093 0.000 0.833 875 D CB -0.292 40.575 40.800 0.111 0.000 0.954 875 D HN 0.012 8.515 8.370 0.223 0.000 0.455 876 G N -1.422 107.302 108.800 -0.126 0.000 2.595 876 G HA2 -0.027 3.718 3.960 -0.358 0.000 0.213 876 G HA3 -0.027 3.204 3.960 -1.216 0.000 0.213 876 G C 0.449 174.940 174.900 -0.682 0.000 1.141 876 G CA -0.326 44.410 45.100 -0.605 0.000 0.806 876 G HN 0.283 8.662 8.290 0.149 0.000 0.530 877 G N 0.048 108.555 108.800 -0.488 0.000 2.850 877 G HA2 -0.356 3.570 3.960 -0.159 0.000 0.207 877 G HA3 -0.356 3.426 3.960 -0.297 0.000 0.207 877 G C -0.630 174.044 174.900 -0.376 0.000 1.302 877 G CA 0.115 45.024 45.100 -0.319 0.000 0.832 877 G HN -0.515 7.756 8.290 -0.257 -0.136 0.543 878 Y N -1.085 119.054 120.300 -0.268 0.000 2.745 878 Y HA -0.539 3.858 4.550 -0.254 0.000 0.477 878 Y C -0.274 175.369 175.900 -0.428 0.000 1.099 878 Y CA 3.003 60.892 58.100 -0.352 0.000 2.900 878 Y CB -1.737 36.420 38.460 -0.505 0.000 1.080 878 Y HN -0.701 6.955 8.280 -0.919 0.073 0.599 879 Y N -1.269 118.685 120.300 -0.576 0.000 2.341 879 Y HA 0.263 4.685 4.550 -0.500 -0.172 0.340 879 Y C -0.825 174.792 175.900 -0.472 0.000 0.997 879 Y CA -2.666 55.026 58.100 -0.679 0.000 1.149 879 Y CB 0.800 38.496 38.460 -1.273 0.000 1.171 879 Y HN -0.637 7.423 8.280 -0.367 0.000 0.494 880 D N 4.405 124.550 120.400 -0.426 0.000 2.316 880 D HA 0.327 4.724 4.640 -0.405 0.000 0.245 880 D C -0.824 175.311 176.300 -0.276 0.000 1.171 880 D CA -2.686 51.118 54.000 -0.326 0.000 0.856 880 D CB 2.305 43.031 40.800 -0.123 0.000 1.090 880 D HN -0.249 7.970 8.370 -0.250 0.000 0.476 881 P HA 0.209 4.560 4.420 -0.115 0.000 0.268 881 P C -0.502 176.789 177.300 -0.015 0.000 1.329 881 P CA -0.023 62.980 63.100 -0.161 0.000 0.899 881 P CB 0.438 32.007 31.700 -0.218 0.000 1.378 882 E N -1.497 118.712 120.200 0.015 0.000 2.051 882 E HA -0.153 4.236 4.350 0.065 0.000 0.189 882 E C 0.499 177.120 176.600 0.035 0.000 0.979 882 E CA 1.988 58.417 56.400 0.048 0.000 0.803 882 E CB 0.724 30.454 29.700 0.052 0.000 0.761 882 E HN -0.396 8.126 8.360 -0.008 -0.167 0.451 883 T N -6.264 108.302 114.554 0.020 0.000 2.990 883 T HA 0.068 4.437 4.350 0.032 0.000 0.250 883 T C 0.812 175.532 174.700 0.033 0.000 1.041 883 T CA -0.585 61.530 62.100 0.025 0.000 1.010 883 T CB 1.157 70.035 68.868 0.017 0.000 1.003 883 T HN -0.698 7.545 8.240 0.006 0.000 0.499 884 G N 1.167 109.980 108.800 0.021 0.000 2.137 884 G HA2 -0.318 3.695 3.960 0.024 0.000 0.237 884 G HA3 -0.318 3.683 3.960 0.069 0.000 0.237 884 G C -0.763 174.188 174.900 0.084 0.000 1.002 884 G CA 0.212 45.341 45.100 0.049 0.000 0.702 884 G HN -0.211 7.976 8.290 -0.009 0.098 0.515 885 V N 0.578 120.526 119.914 0.057 0.000 2.304 885 V HA 0.059 4.249 4.120 0.116 0.000 0.269 885 V C -1.773 174.389 176.094 0.113 0.000 1.036 885 V CA -0.943 61.408 62.300 0.085 0.000 0.840 885 V CB 0.338 32.187 31.823 0.043 0.000 1.036 885 V HN -0.751 7.400 8.190 0.016 0.049 0.466 886 F N 10.600 130.568 119.950 0.030 0.000 2.390 886 F HA 0.295 4.869 4.527 0.079 0.000 0.361 886 F C -2.113 173.709 175.800 0.038 0.000 1.124 886 F CA -1.854 56.173 58.000 0.046 0.000 1.149 886 F CB 1.827 40.849 39.000 0.037 0.000 1.160 886 F HN -0.317 8.172 8.300 0.314 0.000 0.501 887 T N 10.957 125.648 114.554 0.229 0.000 2.781 887 T HA 0.194 4.689 4.350 0.242 0.000 0.305 887 T C -1.601 173.250 174.700 0.252 0.000 1.001 887 T CA -0.445 61.788 62.100 0.221 0.000 0.950 887 T CB 0.296 69.233 68.868 0.114 0.000 0.955 887 T HN 0.120 8.381 8.240 0.035 0.000 0.471 888 A N 7.246 130.268 122.820 0.337 0.000 2.279 888 A HA 0.507 4.879 4.320 0.086 0.000 0.306 888 A C -1.704 175.950 177.584 0.117 0.000 1.300 888 A CA -3.436 48.732 52.037 0.219 0.000 0.925 888 A CB 0.445 19.631 19.000 0.309 0.000 1.152 888 A HN 0.042 8.400 8.150 0.348 0.000 0.544 889 P HA 0.137 4.599 4.420 0.070 0.000 0.261 889 P C -0.345 176.972 177.300 0.029 0.000 1.268 889 P CA 0.822 63.956 63.100 0.057 0.000 0.833 889 P CB 0.195 31.946 31.700 0.085 0.000 1.231 890 L N -1.567 119.655 121.223 -0.001 0.000 1.990 890 L HA -0.244 4.067 4.340 -0.049 0.000 0.213 890 L C 0.121 177.039 176.870 0.081 0.000 1.072 890 L CA 0.998 55.845 54.840 0.012 0.000 0.755 890 L CB -0.401 41.685 42.059 0.045 0.000 0.889 890 L HN -0.309 7.816 8.230 -0.040 0.080 0.432 891 A N -2.598 120.295 122.820 0.122 0.000 2.360 891 A HA -0.247 4.119 4.320 0.077 0.000 0.289 891 A C -1.231 176.397 177.584 0.073 0.000 1.437 891 A CA 0.454 52.539 52.037 0.079 0.000 0.734 891 A CB -1.126 17.901 19.000 0.045 0.000 1.145 891 A HN 0.085 8.335 8.150 0.166 0.000 0.374 892 G N -1.552 107.312 108.800 0.107 0.000 2.451 892 G HA2 0.156 4.359 3.960 0.085 0.000 0.292 892 G HA3 0.156 4.281 3.960 0.128 -0.089 0.292 892 G C -2.313 172.652 174.900 0.107 0.000 1.427 892 G CA -0.067 45.100 45.100 0.112 0.000 0.792 892 G HN -0.586 7.767 8.290 0.104 0.000 0.498 893 R N 1.761 122.330 120.500 0.116 0.000 2.202 893 R HA 0.332 4.598 4.340 -0.124 0.000 0.334 893 R C -1.593 174.782 176.300 0.125 0.000 1.036 893 R CA -0.876 55.240 56.100 0.026 0.000 0.878 893 R CB 0.980 31.301 30.300 0.036 0.000 1.067 893 R HN -0.190 8.189 8.270 0.181 0.000 0.457 894 Y N 1.305 121.645 120.300 0.067 0.000 2.587 894 Y HA 0.240 4.830 4.550 0.067 0.000 0.337 894 Y C -1.887 174.037 175.900 0.040 0.000 1.065 894 Y CA -3.201 54.944 58.100 0.076 0.000 1.126 894 Y CB 1.957 40.512 38.460 0.158 0.000 1.279 894 Y HN 0.010 8.033 8.280 -0.428 0.000 0.489 895 L N 2.010 123.381 121.223 0.247 0.000 2.276 895 L HA 0.414 4.807 4.340 0.088 0.000 0.286 895 L C -1.893 175.050 176.870 0.123 0.000 1.024 895 L CA -1.324 53.588 54.840 0.121 0.000 0.826 895 L CB 1.809 43.894 42.059 0.043 0.000 1.211 895 L HN 0.188 8.553 8.230 0.224 0.000 0.422 896 L N 6.576 127.883 121.223 0.139 0.000 2.346 896 L HA 0.359 4.713 4.340 0.024 0.000 0.276 896 L C -1.224 175.619 176.870 -0.044 0.000 1.006 896 L CA -0.445 54.447 54.840 0.086 0.000 0.817 896 L CB 2.325 44.533 42.059 0.248 0.000 1.272 896 L HN 0.249 8.555 8.230 0.126 0.000 0.421 897 S N 5.312 120.916 115.700 -0.161 0.000 2.677 897 S HA 0.267 4.646 4.470 -0.151 0.000 0.283 897 S C -1.659 172.750 174.600 -0.319 0.000 1.159 897 S CA -0.593 57.496 58.200 -0.184 0.000 1.001 897 S CB 2.532 65.660 63.200 -0.119 0.000 1.032 897 S HN -0.156 8.033 8.310 -0.202 0.000 0.487 898 A N 4.993 127.614 122.820 -0.331 0.000 2.306 898 A HA 0.473 4.497 4.320 -0.493 0.000 0.330 898 A C -0.965 176.510 177.584 -0.181 0.000 1.146 898 A CA -1.521 50.293 52.037 -0.371 0.000 0.827 898 A CB 2.068 20.849 19.000 -0.364 0.000 1.178 898 A HN 0.236 8.235 8.150 -0.252 0.000 0.490 899 V N 0.916 120.758 119.914 -0.120 0.000 2.370 899 V HA 0.089 4.167 4.120 -0.069 0.000 0.279 899 V C -0.778 175.284 176.094 -0.053 0.000 1.029 899 V CA -0.340 61.920 62.300 -0.066 0.000 0.870 899 V CB 0.725 32.527 31.823 -0.035 0.000 0.984 899 V HN -0.130 7.990 8.190 -0.116 0.000 0.451 900 L N 8.550 129.739 121.223 -0.057 0.000 2.264 900 L HA 0.181 4.489 4.340 -0.053 0.000 0.289 900 L C -0.214 176.612 176.870 -0.073 0.000 1.044 900 L CA -0.877 53.928 54.840 -0.057 0.000 0.807 900 L CB 0.508 42.537 42.059 -0.049 0.000 1.192 900 L HN 0.266 8.462 8.230 -0.057 0.000 0.425 901 T N 4.817 119.300 114.554 -0.118 0.000 2.851 901 T HA 0.166 4.422 4.350 -0.156 0.000 0.298 901 T C 1.238 175.827 174.700 -0.184 0.000 0.977 901 T CA 0.289 62.262 62.100 -0.212 0.000 1.126 901 T CB 1.116 69.729 68.868 -0.425 0.000 0.916 901 T HN 0.228 8.403 8.240 -0.108 0.000 0.529 902 G N 3.979 112.714 108.800 -0.108 0.000 2.514 902 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.217 902 G HA3 -0.329 3.640 3.960 0.016 0.000 0.217 902 G C -0.388 174.561 174.900 0.082 0.000 1.198 902 G CA 1.054 46.150 45.100 -0.006 0.000 0.780 902 G HN 0.362 8.591 8.290 -0.102 0.000 0.565 903 H N -0.426 118.660 119.070 0.027 0.000 2.252 903 H HA -0.223 4.360 4.556 0.044 0.000 0.314 903 H C 0.934 176.292 175.328 0.049 0.000 0.918 903 H CA -0.494 55.579 56.048 0.042 0.000 1.042 903 H CB -0.656 29.135 29.762 0.049 0.000 1.604 903 H HN 0.149 8.531 8.280 0.170 0.000 0.331 904 R N -0.582 120.010 120.500 0.154 0.000 2.316 904 R HA -0.237 4.143 4.340 0.068 0.000 0.202 904 R C 0.147 176.485 176.300 0.063 0.000 1.029 904 R CA 1.505 57.656 56.100 0.085 0.000 1.018 904 R CB -0.335 30.000 30.300 0.058 0.000 0.888 904 R HN 0.271 8.634 8.270 0.155 0.000 0.471 905 H N 0.406 119.458 119.070 -0.030 0.000 2.524 905 H HA -0.074 4.429 4.556 -0.088 0.000 0.282 905 H C -0.518 174.771 175.328 -0.066 0.000 1.016 905 H CA 0.957 56.953 56.048 -0.087 0.000 1.270 905 H CB 0.108 29.768 29.762 -0.171 0.000 1.394 905 H HN -0.238 8.090 8.280 0.179 0.060 0.568 906 E N -4.247 115.929 120.200 -0.041 0.000 6.035 906 E HA -0.074 4.313 4.350 -0.025 -0.052 0.553 906 E C -1.849 174.764 176.600 0.021 0.000 1.504 906 E CA -0.062 56.307 56.400 -0.051 0.000 3.050 906 E CB -0.284 29.344 29.700 -0.121 0.000 0.781 906 E HN -0.693 7.608 8.360 0.044 0.086 0.262 907 K N -1.674 118.736 120.400 0.017 0.000 3.705 907 K HA -0.196 4.140 4.320 0.027 0.000 0.867 907 K C -2.291 174.334 176.600 0.042 0.000 1.938 907 K CA 0.051 56.361 56.287 0.040 0.000 1.526 907 K CB 0.429 32.970 32.500 0.068 0.000 3.306 907 K HN 0.071 8.318 8.250 -0.006 0.000 0.138 908 V N 4.316 124.249 119.914 0.032 0.000 2.383 908 V HA 0.057 4.191 4.120 0.023 0.000 0.275 908 V C -0.971 175.142 176.094 0.032 0.000 1.036 908 V CA -0.571 61.745 62.300 0.025 0.000 0.889 908 V CB 0.803 32.634 31.823 0.014 0.000 0.985 908 V HN 0.461 8.669 8.190 0.029 0.000 0.459 909 E N 8.802 129.021 120.200 0.031 0.000 2.175 909 E HA 0.232 4.605 4.350 0.039 0.000 0.278 909 E C -2.122 174.484 176.600 0.010 0.000 0.969 909 E CA -1.395 55.023 56.400 0.031 0.000 0.796 909 E CB 2.546 32.268 29.700 0.037 0.000 1.104 909 E HN -0.103 8.274 8.360 0.028 0.000 0.395 910 A N 6.045 128.870 122.820 0.009 0.000 2.497 910 A HA 0.402 4.706 4.320 -0.026 0.000 0.280 910 A C -2.446 175.137 177.584 -0.002 0.000 1.065 910 A CA -0.361 51.671 52.037 -0.009 0.000 0.781 910 A CB 2.665 21.659 19.000 -0.010 0.000 1.289 910 A HN 0.168 8.331 8.150 0.021 0.000 0.415 911 V N 5.851 125.756 119.914 -0.015 0.000 2.389 911 V HA 0.055 4.193 4.120 0.029 0.000 0.264 911 V C -0.574 175.510 176.094 -0.017 0.000 1.049 911 V CA -0.494 61.808 62.300 0.003 0.000 0.932 911 V CB 0.541 32.373 31.823 0.016 0.000 1.011 911 V HN 0.165 8.331 8.190 -0.040 0.000 0.475 912 L N 8.119 129.347 121.223 0.008 0.000 2.490 912 L HA 0.157 4.715 4.340 -0.003 -0.220 0.274 912 L C -0.137 176.741 176.870 0.013 0.000 1.201 912 L CA 0.406 55.251 54.840 0.009 0.000 0.869 912 L CB -0.146 41.928 42.059 0.024 0.000 1.123 912 L HN -0.188 8.057 8.230 0.024 0.000 0.484 913 S N 1.146 116.855 115.700 0.015 0.000 2.503 913 S HA 0.279 4.774 4.470 0.040 0.000 0.301 913 S C -1.767 172.863 174.600 0.049 0.000 1.087 913 S CA -2.090 56.136 58.200 0.042 0.000 1.042 913 S CB 1.812 65.062 63.200 0.083 0.000 1.043 913 S HN -0.165 8.153 8.310 0.014 0.000 0.489 914 R N 5.302 125.831 120.500 0.050 0.000 2.490 914 R HA 0.118 4.481 4.340 0.038 0.000 0.280 914 R C 0.159 176.482 176.300 0.038 0.000 1.077 914 R CA 0.726 56.850 56.100 0.040 0.000 1.065 914 R CB 0.104 30.425 30.300 0.035 0.000 1.003 914 R HN 0.430 8.729 8.270 0.050 0.000 0.470 915 S N 1.260 116.978 115.700 0.030 0.000 2.089 915 S HA -0.159 4.323 4.470 0.021 0.000 0.251 915 S C -0.713 173.902 174.600 0.024 0.000 1.211 915 S CA 1.146 59.360 58.200 0.024 0.000 1.307 915 S CB -0.422 62.787 63.200 0.016 0.000 1.617 915 S HN 0.671 8.998 8.310 0.030 0.000 0.596 916 N N -1.191 117.527 118.700 0.030 0.000 2.113 916 N HA 0.161 4.915 4.740 0.023 0.000 0.236 916 N C -0.967 174.558 175.510 0.026 0.000 1.263 916 N CA 0.374 53.441 53.050 0.028 0.000 0.831 916 N CB 1.834 40.343 38.487 0.037 0.000 1.259 916 N HN -0.282 8.056 8.380 0.035 0.063 0.469 917 Q N -1.904 117.913 119.800 0.027 0.000 1.770 917 Q HA -0.321 4.114 4.340 0.024 -0.081 0.062 917 Q C -0.530 175.481 176.000 0.018 0.000 1.307 917 Q CA 0.569 56.385 55.803 0.022 0.000 0.199 917 Q CB -0.436 28.313 28.738 0.019 0.000 4.790 917 Q HN -0.464 7.825 8.270 0.031 0.000 0.301 918 G N -3.088 105.718 108.800 0.011 0.000 2.611 918 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.301 918 G HA3 -0.366 3.597 3.960 0.004 0.000 0.301 918 G C -1.303 173.592 174.900 -0.007 0.000 1.233 918 G CA 0.178 45.279 45.100 0.002 0.000 0.993 918 G HN 0.253 8.551 8.290 0.012 0.000 0.553 919 V N -1.232 118.676 119.914 -0.011 0.000 5.981 919 V HA -0.506 3.782 4.120 -0.021 -0.181 0.233 919 V C -1.378 174.642 176.094 -0.124 0.000 0.653 919 V CA -0.011 62.274 62.300 -0.025 0.000 0.677 919 V CB -1.411 30.445 31.823 0.055 0.000 0.632 919 V HN 0.099 8.287 8.190 -0.003 0.000 0.464 920 A N 1.985 124.715 122.820 -0.150 0.000 2.279 920 A HA 0.500 4.984 4.320 -0.157 -0.259 0.306 920 A C 0.083 177.467 177.584 -0.333 0.000 1.300 920 A CA -1.195 50.733 52.037 -0.182 0.000 0.925 920 A CB 1.035 19.970 19.000 -0.108 0.000 1.152 920 A HN -0.172 7.914 8.150 -0.106 0.000 0.544 921 R N 3.991 124.221 120.500 -0.450 0.000 2.146 921 R HA 0.072 3.950 4.340 -0.973 -0.121 0.206 921 R C 0.243 176.326 176.300 -0.361 0.000 1.049 921 R CA 0.975 56.642 56.100 -0.721 0.000 1.029 921 R CB 1.008 30.732 30.300 -0.959 0.000 0.949 921 R HN -0.352 7.717 8.270 -0.334 0.000 0.471 922 V N 1.886 121.673 119.914 -0.212 0.000 2.218 922 V HA 0.050 4.090 4.120 -0.133 0.000 0.261 922 V C -2.133 173.901 176.094 -0.100 0.000 1.142 922 V CA -0.866 61.357 62.300 -0.128 0.000 0.965 922 V CB -0.539 31.238 31.823 -0.076 0.000 1.190 922 V HN -0.297 7.780 8.190 -0.189 0.000 0.478 923 D N 5.611 125.947 120.400 -0.108 0.000 2.198 923 D HA 0.149 4.748 4.640 -0.067 0.000 0.245 923 D C -0.957 175.313 176.300 -0.049 0.000 1.079 923 D CA -0.163 53.790 54.000 -0.078 0.000 0.854 923 D CB 1.584 42.331 40.800 -0.088 0.000 1.148 923 D HN -0.298 7.996 8.370 -0.127 0.000 0.456 924 S N 6.944 122.627 115.700 -0.029 0.000 2.736 924 S HA 0.278 4.737 4.470 -0.018 0.000 0.285 924 S C -1.118 173.481 174.600 -0.002 0.000 1.163 924 S CA -0.511 57.681 58.200 -0.013 0.000 1.025 924 S CB 1.764 64.961 63.200 -0.006 0.000 1.030 924 S HN -0.212 8.083 8.310 -0.026 0.000 0.486 925 G N 5.468 114.267 108.800 -0.003 0.000 2.857 925 G HA2 0.248 4.211 3.960 0.004 0.000 0.326 925 G HA3 0.248 4.206 3.960 -0.004 0.000 0.326 925 G C -0.147 174.758 174.900 0.009 0.000 0.950 925 G CA -0.815 44.286 45.100 0.002 0.000 1.400 925 G HN 0.341 8.626 8.290 -0.008 0.000 0.473 947 L N 2.699 123.936 121.223 0.024 0.000 2.362 947 L HA 0.323 4.685 4.340 0.036 0.000 0.275 947 L C -1.035 175.854 176.870 0.031 0.000 0.998 947 L CA -0.220 54.636 54.840 0.027 0.000 0.820 947 L CB 1.344 43.411 42.059 0.013 0.000 1.270 947 L HN -0.429 7.812 8.230 0.019 0.000 0.415 948 G N 1.968 110.797 108.800 0.049 0.000 2.672 948 G HA2 0.378 4.363 3.960 0.041 0.000 0.292 948 G HA3 0.378 4.403 3.960 0.108 0.000 0.292 948 G C -2.870 172.053 174.900 0.038 0.000 1.375 948 G CA -0.552 44.587 45.100 0.065 0.000 0.890 948 G HN 0.040 8.365 8.290 0.059 0.000 0.476 949 V N -2.550 117.377 119.914 0.020 0.000 2.487 949 V HA 0.732 4.870 4.120 -0.223 -0.152 0.298 949 V C -1.518 174.582 176.094 0.010 0.000 1.028 949 V CA -1.859 60.392 62.300 -0.081 0.000 0.860 949 V CB 1.832 33.605 31.823 -0.083 0.000 0.991 949 V HN 0.055 8.270 8.190 0.042 0.000 0.427 950 F N 3.474 123.405 119.950 -0.032 0.000 2.599 950 F HA 0.460 4.966 4.527 -0.036 0.000 0.311 950 F C -1.064 174.709 175.800 -0.044 0.000 1.076 950 F CA -1.822 56.154 58.000 -0.039 0.000 0.937 950 F CB 2.258 41.230 39.000 -0.048 0.000 1.282 950 F HN -0.170 7.671 8.300 -0.765 0.000 0.460 951 S N -0.768 115.040 115.700 0.180 0.000 2.731 951 S HA 0.106 4.582 4.470 0.011 0.000 0.244 951 S C 0.495 175.171 174.600 0.126 0.000 1.084 951 S CA 0.805 59.055 58.200 0.083 0.000 0.877 951 S CB 1.033 64.244 63.200 0.018 0.000 0.798 951 S HN 0.174 8.592 8.310 0.180 0.000 0.496 952 L N 0.629 121.919 121.223 0.113 0.000 2.189 952 L HA 0.097 4.458 4.340 0.035 0.000 0.199 952 L C -1.038 175.844 176.870 0.021 0.000 1.074 952 L CA 1.510 56.378 54.840 0.047 0.000 0.783 952 L CB 0.332 42.398 42.059 0.011 0.000 0.955 952 L HN -0.408 7.890 8.230 0.114 0.000 0.460 953 I N -7.332 113.219 120.570 -0.031 0.000 3.432 953 I HA -0.068 4.006 4.170 -0.160 0.000 0.291 953 I C -1.172 174.744 176.117 -0.334 0.000 1.127 953 I CA -1.011 60.177 61.300 -0.187 0.000 0.962 953 I CB 0.645 38.500 38.000 -0.242 0.000 1.550 953 I HN -0.707 7.493 8.210 -0.017 0.000 0.736 954 L N -5.390 115.530 121.223 -0.504 0.000 2.588 954 L HA 0.471 4.393 4.340 -0.696 0.000 0.256 954 L C -2.324 174.249 176.870 -0.495 0.000 1.083 954 L CA -2.691 51.827 54.840 -0.536 0.000 0.909 954 L CB -0.857 40.920 42.059 -0.469 0.000 1.121 954 L HN -0.112 7.860 8.230 -0.431 0.000 0.470 955 P HA 0.224 4.493 4.420 -0.251 0.000 0.260 955 P C -1.563 175.619 177.300 -0.197 0.000 1.651 955 P CA -0.378 62.532 63.100 -0.316 0.000 1.139 955 P CB -1.050 30.466 31.700 -0.305 0.000 1.756 956 L N 2.841 123.964 121.223 -0.166 0.000 2.354 956 L HA 0.306 4.614 4.340 -0.053 0.000 0.269 956 L C -0.513 176.324 176.870 -0.054 0.000 1.005 956 L CA -1.420 53.364 54.840 -0.094 0.000 0.819 956 L CB 3.294 45.279 42.059 -0.123 0.000 1.311 956 L HN -0.556 7.554 8.230 -0.200 0.000 0.423 957 Q N 0.573 120.365 119.800 -0.014 0.000 2.212 957 Q HA 0.228 4.563 4.340 -0.008 0.000 0.238 957 Q C -0.218 175.798 176.000 0.027 0.000 0.955 957 Q CA -1.586 54.219 55.803 0.002 0.000 0.906 957 Q CB 1.451 30.195 28.738 0.010 0.000 1.215 957 Q HN 0.097 8.364 8.270 -0.004 0.000 0.478 958 A N 0.449 123.287 122.820 0.031 0.000 2.451 958 A HA -0.176 4.182 4.320 0.063 0.000 0.266 958 A C 0.915 178.530 177.584 0.051 0.000 1.119 958 A CA 0.790 52.855 52.037 0.047 0.000 0.786 958 A CB -0.702 18.321 19.000 0.038 0.000 1.061 958 A HN 0.305 8.467 8.150 0.021 0.000 0.503 959 G N 5.444 114.286 108.800 0.070 0.000 2.217 959 G HA2 -0.427 3.654 3.960 0.086 0.000 0.246 959 G HA3 -0.427 3.568 3.960 0.058 0.000 0.246 959 G C -0.571 174.375 174.900 0.077 0.000 0.990 959 G CA -0.375 44.769 45.100 0.073 0.000 0.627 959 G HN 0.404 8.746 8.290 0.086 0.000 0.522 960 D N 1.049 121.491 120.400 0.069 0.000 2.393 960 D HA -0.040 4.636 4.640 0.060 0.000 0.246 960 D C -1.124 175.229 176.300 0.088 0.000 1.275 960 D CA 1.902 55.941 54.000 0.064 0.000 0.979 960 D CB 1.401 42.227 40.800 0.043 0.000 1.101 960 D HN -0.816 7.486 8.370 0.059 0.103 0.505 961 T N -0.598 114.003 114.554 0.079 0.000 2.991 961 T HA 0.742 5.423 4.350 0.155 -0.238 0.303 961 T C -0.737 174.012 174.700 0.082 0.000 1.015 961 T CA -1.157 61.008 62.100 0.107 0.000 1.007 961 T CB 2.570 71.499 68.868 0.102 0.000 1.034 961 T HN -0.063 8.214 8.240 0.062 0.000 0.446 962 V N 1.435 121.401 119.914 0.087 0.000 2.617 962 V HA 0.321 4.474 4.120 0.055 0.000 0.298 962 V C -2.058 174.101 176.094 0.109 0.000 1.048 962 V CA -1.836 60.505 62.300 0.068 0.000 0.964 962 V CB 1.529 33.364 31.823 0.020 0.000 1.004 962 V HN 0.169 8.435 8.190 0.126 0.000 0.466 963 C N 3.090 122.442 119.300 0.086 0.000 2.686 963 C HA 0.351 5.021 4.460 0.101 -0.150 0.318 963 C C -1.556 173.480 174.990 0.077 0.000 1.160 963 C CA -2.228 56.841 59.018 0.085 0.000 1.396 963 C CB 2.678 30.457 27.740 0.066 0.000 1.924 963 C HN -0.263 8.007 8.230 0.067 0.000 0.471 964 V N 6.410 126.375 119.914 0.085 0.000 2.432 964 V HA 0.001 4.165 4.120 0.073 0.000 0.275 964 V C -1.522 174.609 176.094 0.061 0.000 1.043 964 V CA 0.339 62.687 62.300 0.080 0.000 0.925 964 V CB 0.904 32.788 31.823 0.101 0.000 0.985 964 V HN 0.408 8.652 8.190 0.089 0.000 0.466 965 D N 7.234 127.663 120.400 0.049 0.000 2.217 965 D HA 0.136 4.803 4.640 0.044 0.000 0.243 965 D C -1.807 174.520 176.300 0.046 0.000 1.054 965 D CA -0.491 53.535 54.000 0.042 0.000 0.838 965 D CB 2.706 43.525 40.800 0.032 0.000 1.162 965 D HN -0.170 8.226 8.370 0.044 0.000 0.472 966 L N 4.976 126.228 121.223 0.048 0.000 2.529 966 L HA 0.342 4.715 4.340 0.054 0.000 0.246 966 L C -1.623 175.275 176.870 0.047 0.000 1.394 966 L CA -0.029 54.843 54.840 0.053 0.000 0.906 966 L CB 0.593 42.690 42.059 0.062 0.000 1.170 966 L HN 0.380 8.637 8.230 0.046 0.000 0.501 967 V N 1.536 121.474 119.914 0.040 0.000 2.735 967 V HA 0.247 4.390 4.120 0.038 0.000 0.276 967 V C -1.491 174.622 176.094 0.031 0.000 1.083 967 V CA 0.225 62.546 62.300 0.035 0.000 0.923 967 V CB 1.365 33.205 31.823 0.030 0.000 1.053 967 V HN -0.326 7.886 8.190 0.038 0.000 0.471 968 M N 5.796 125.415 119.600 0.032 0.000 2.769 968 M HA 0.198 4.691 4.480 0.022 0.000 0.309 968 M C -0.943 175.373 176.300 0.027 0.000 1.427 968 M CA -0.372 54.944 55.300 0.026 0.000 0.657 968 M CB 1.424 34.039 32.600 0.025 0.000 1.947 968 M HN 0.466 8.779 8.290 0.038 0.000 0.396 969 G N 0.686 109.502 108.800 0.026 0.000 2.592 969 G HA2 -0.182 3.791 3.960 0.021 0.000 0.685 969 G HA3 -0.182 3.795 3.960 0.028 0.000 0.685 969 G C -1.090 173.828 174.900 0.031 0.000 1.278 969 G CA -0.405 44.711 45.100 0.026 0.000 0.822 969 G HN -0.257 8.048 8.290 0.024 0.000 0.652 970 Q N -0.841 118.975 119.800 0.027 0.000 2.280 970 Q HA 0.115 4.471 4.340 0.027 0.000 0.244 970 Q C 0.461 176.477 176.000 0.027 0.000 0.847 970 Q CA 0.139 55.957 55.803 0.025 0.000 0.945 970 Q CB 1.266 30.015 28.738 0.018 0.000 1.115 970 Q HN -0.031 8.253 8.270 0.024 0.000 0.513 971 L N 1.754 122.996 121.223 0.032 0.000 2.407 971 L HA 0.159 4.514 4.340 0.026 0.000 0.261 971 L C -1.381 175.534 176.870 0.074 0.000 1.108 971 L CA -0.614 54.248 54.840 0.038 0.000 0.995 971 L CB -1.055 41.022 42.059 0.030 0.000 1.349 971 L HN -0.424 7.825 8.230 0.031 0.000 0.423 972 A N 4.614 127.489 122.820 0.092 0.000 2.681 972 A HA 0.275 4.746 4.320 0.253 0.000 0.278 972 A C -1.314 176.392 177.584 0.205 0.000 1.272 972 A CA -0.602 51.545 52.037 0.183 0.000 0.750 972 A CB 1.330 20.411 19.000 0.134 0.000 1.351 972 A HN -0.307 7.876 8.150 0.054 0.000 0.514 973 H N -1.063 118.038 119.070 0.051 0.000 2.621 973 H HA 0.236 4.782 4.556 -0.016 0.000 0.360 973 H C -0.865 174.432 175.328 -0.051 0.000 1.163 973 H CA -0.755 55.276 56.048 -0.028 0.000 1.194 973 H CB 2.253 31.913 29.762 -0.168 0.000 1.649 973 H HN 0.107 8.571 8.280 0.306 0.000 0.532 974 S N 1.241 116.952 115.700 0.018 0.000 2.513 974 S HA 0.153 4.632 4.470 0.014 0.000 0.276 974 S C -0.749 173.851 174.600 -0.000 0.000 1.254 974 S CA 0.010 58.212 58.200 0.004 0.000 1.053 974 S CB -0.036 63.155 63.200 -0.015 0.000 0.958 974 S HN 0.225 8.511 8.310 -0.040 0.000 0.491 975 E N 3.362 123.565 120.200 0.004 0.000 2.390 975 E HA 0.173 4.527 4.350 0.007 0.000 0.280 975 E C -2.215 174.422 176.600 0.061 0.000 0.992 975 E CA -0.088 56.316 56.400 0.006 0.000 0.790 975 E CB 2.442 32.090 29.700 -0.086 0.000 1.248 975 E HN 0.171 8.543 8.360 0.020 0.000 0.447 976 E N 1.698 121.950 120.200 0.085 0.000 2.218 976 E HA 0.470 4.884 4.350 0.107 0.000 0.263 976 E C -2.150 174.528 176.600 0.130 0.000 0.879 976 E CA -2.025 54.435 56.400 0.100 0.000 0.762 976 E CB 0.522 30.262 29.700 0.067 0.000 1.166 976 E HN 0.077 8.484 8.360 0.078 0.000 0.415 977 P HA 0.287 4.763 4.420 0.093 0.000 0.288 977 P C -1.401 175.933 177.300 0.056 0.000 1.297 977 P CA -0.749 62.403 63.100 0.086 0.000 0.864 977 P CB 1.203 32.899 31.700 -0.006 0.000 1.237 978 L N -0.814 120.429 121.223 0.033 0.000 2.329 978 L HA 0.468 4.844 4.340 0.061 0.000 0.279 978 L C -0.461 176.433 176.870 0.041 0.000 1.014 978 L CA -0.232 54.635 54.840 0.046 0.000 0.814 978 L CB 1.528 43.614 42.059 0.044 0.000 1.257 978 L HN 0.096 8.334 8.230 0.012 0.000 0.424 979 T N -0.242 114.356 114.554 0.074 0.000 2.916 979 T HA 0.195 4.577 4.350 0.053 0.000 0.298 979 T C -1.303 173.472 174.700 0.126 0.000 1.031 979 T CA -0.956 61.196 62.100 0.087 0.000 0.993 979 T CB 2.477 71.413 68.868 0.113 0.000 1.045 979 T HN -0.075 8.220 8.240 0.092 0.000 0.454 980 I N 1.836 122.473 120.570 0.111 0.000 2.433 980 I HA 0.164 4.438 4.170 0.173 0.000 0.292 980 I C -2.297 173.916 176.117 0.159 0.000 1.001 980 I CA -1.490 59.890 61.300 0.134 0.000 1.119 980 I CB 1.419 39.466 38.000 0.078 0.000 1.289 980 I HN 0.309 8.561 8.210 0.069 0.000 0.438 981 F N 8.660 128.663 119.950 0.088 0.000 2.430 981 F HA 0.364 4.923 4.527 0.053 0.000 0.362 981 F C -2.058 173.786 175.800 0.074 0.000 1.103 981 F CA -1.307 56.746 58.000 0.088 0.000 1.045 981 F CB 2.071 41.174 39.000 0.171 0.000 1.276 981 F HN -0.141 8.367 8.300 0.347 0.000 0.444 982 S N 5.516 121.239 115.700 0.039 0.000 2.690 982 S HA 0.375 4.906 4.470 0.101 0.000 0.291 982 S C -1.194 173.353 174.600 -0.089 0.000 1.138 982 S CA -1.076 57.130 58.200 0.009 0.000 1.013 982 S CB 1.957 65.122 63.200 -0.057 0.000 1.053 982 S HN -0.241 7.965 8.310 -0.174 0.000 0.539 983 G N -2.468 106.156 108.800 -0.293 0.000 1.984 983 G HA2 0.100 4.040 3.960 -0.253 0.000 0.313 983 G HA3 0.100 3.855 3.960 -0.342 0.000 0.313 983 G C -3.152 171.036 174.900 -1.187 0.000 1.632 983 G CA 0.810 45.599 45.100 -0.518 0.000 0.963 983 G HN -0.272 7.811 8.290 -0.345 0.000 0.595 984 A N 4.435 126.903 122.820 -0.587 0.000 2.350 984 A HA 0.881 4.777 4.320 -0.707 0.000 0.324 984 A C -2.134 175.340 177.584 -0.184 0.000 1.118 984 A CA -2.340 49.413 52.037 -0.473 0.000 0.783 984 A CB 3.318 22.184 19.000 -0.223 0.000 1.236 984 A HN 0.636 8.608 8.150 -0.297 0.000 0.457 985 L N 1.697 122.874 121.223 -0.077 0.000 2.361 985 L HA -0.059 4.411 4.340 0.216 0.000 0.278 985 L C -0.987 175.941 176.870 0.098 0.000 1.113 985 L CA 0.756 55.656 54.840 0.100 0.000 0.849 985 L CB 0.153 42.277 42.059 0.108 0.000 1.155 985 L HN 0.381 8.538 8.230 -0.122 0.000 0.452 986 L N 6.843 128.160 121.223 0.156 0.000 2.265 986 L HA 0.225 4.628 4.340 0.105 0.000 0.195 986 L C -0.555 176.447 176.870 0.220 0.000 1.083 986 L CA 1.022 55.950 54.840 0.146 0.000 0.798 986 L CB 1.668 43.805 42.059 0.131 0.000 0.989 986 L HN -0.134 8.226 8.230 0.218 0.000 0.472 987 Y N -1.016 119.319 120.300 0.058 0.000 2.373 987 Y HA 0.188 4.760 4.550 0.037 0.000 0.336 987 Y C -1.758 174.178 175.900 0.059 0.000 0.979 987 Y CA -0.978 57.148 58.100 0.044 0.000 1.080 987 Y CB 3.229 41.704 38.460 0.025 0.000 1.190 987 Y HN -0.431 8.013 8.280 0.274 0.000 0.446 988 G N 3.312 111.934 108.800 -0.297 0.000 2.338 988 G HA2 0.027 3.941 3.960 -0.078 0.000 0.298 988 G HA3 0.027 3.863 3.960 -0.208 0.000 0.298 988 G C -1.028 173.597 174.900 -0.459 0.000 1.140 988 G CA -1.036 43.919 45.100 -0.241 0.000 0.860 988 G HN 0.080 8.065 8.290 -0.508 0.000 0.470 989 D N 3.871 124.162 120.400 -0.181 0.000 2.383 989 D HA 0.045 4.648 4.640 -0.062 0.000 0.252 989 D C -0.789 175.441 176.300 -0.117 0.000 1.166 989 D CA -0.730 53.212 54.000 -0.095 0.000 0.879 989 D CB 0.739 41.553 40.800 0.023 0.000 1.164 989 D HN -0.202 8.124 8.370 -0.073 0.000 0.462 990 P HA 0.382 4.747 4.420 -0.092 0.000 0.206 990 P C -0.460 176.821 177.300 -0.031 0.000 1.870 990 P CA -0.724 62.331 63.100 -0.075 0.000 1.166 990 P CB -0.410 31.247 31.700 -0.073 0.000 1.760 991 E N 1.311 121.490 120.200 -0.034 0.000 4.079 991 E HA -0.451 3.878 4.350 -0.035 0.000 0.188 991 E C -0.485 176.096 176.600 -0.032 0.000 1.200 991 E CA 1.781 58.157 56.400 -0.040 0.000 2.371 991 E CB -1.477 28.185 29.700 -0.063 0.000 1.792 991 E HN -0.063 8.275 8.360 -0.037 0.000 0.412 992 L N -1.777 119.425 121.223 -0.035 0.000 3.781 992 L HA -0.323 4.009 4.340 -0.013 0.000 0.426 992 L C -1.240 175.612 176.870 -0.030 0.000 1.197 992 L CA 0.293 55.132 54.840 -0.001 0.000 0.907 992 L CB -1.849 40.257 42.059 0.078 0.000 1.812 992 L HN -0.199 7.938 8.230 -0.036 0.072 0.956 993 E N -1.105 118.995 120.200 -0.166 0.000 2.171 993 E HA 0.145 4.489 4.350 -0.010 0.000 0.271 993 E C -0.959 175.439 176.600 -0.336 0.000 0.916 993 E CA -0.646 55.677 56.400 -0.128 0.000 0.774 993 E CB 2.005 31.659 29.700 -0.077 0.000 1.128 993 E HN -0.257 7.953 8.360 -0.188 0.038 0.403 994 H N 2.297 121.371 119.070 0.007 0.000 2.860 994 H HA 0.207 4.766 4.556 0.006 0.000 0.312 994 H C -0.403 174.927 175.328 0.004 0.000 0.995 994 H CA -0.193 55.858 56.048 0.006 0.000 1.311 994 H CB 0.205 29.970 29.762 0.005 0.000 1.478 994 H HN 0.440 8.796 8.280 0.127 0.000 0.508 995 A N 0.000 122.862 122.820 0.070 0.000 2.254 995 A HA 0.000 4.337 4.320 0.028 0.000 0.244 995 A CA 0.000 52.065 52.037 0.046 0.000 0.836 995 A CB 0.000 19.032 19.000 0.054 0.000 0.831 995 A HN 0.000 8.170 8.150 0.033 0.000 0.486