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 2wdb_1_A DATA FIRST_RESID 807 DATA SEQUENCE NPSLIRSESW QVYEGNEANL LDGDDNTGVW YKTLNGDTSL AGEFIGLDLG DATA SEQUENCE KEIKLDGIRF VIGKNGGGSS DKWNKFKLEY SLDNESWTTI KEYDKTGAPA DATA SEQUENCE GKDVIEESFE TPISAKYIRL TNMENINKWL TFSEFAIVS 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 807 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 807 N C 0.000 175.532 175.510 0.037 0.000 1.280 807 N CA 0.000 53.071 53.050 0.034 0.000 0.885 807 N CB 0.000 38.512 38.487 0.042 0.000 1.341 808 P HA 0.126 4.546 4.420 -0.000 0.000 0.264 808 P C -0.480 176.851 177.300 0.052 0.000 1.183 808 P CA 0.161 63.294 63.100 0.055 0.000 0.763 808 P CB 0.282 32.038 31.700 0.093 0.000 0.807 809 S N 2.137 117.863 115.700 0.043 0.000 2.549 809 S HA 0.464 4.936 4.470 0.003 0.000 0.297 809 S C -0.240 174.377 174.600 0.028 0.000 1.115 809 S CA -1.057 57.166 58.200 0.038 0.000 1.059 809 S CB 1.007 64.230 63.200 0.039 0.000 1.046 809 S HN 0.336 8.646 8.310 -0.000 0.000 0.506 810 L N 2.635 123.859 121.223 0.003 0.000 2.456 810 L HA 0.486 4.828 4.340 0.003 0.000 0.272 810 L C -0.397 176.454 176.870 -0.031 0.000 1.189 810 L CA 0.229 55.035 54.840 -0.056 0.000 0.846 810 L CB 0.056 42.080 42.059 -0.058 0.000 1.111 810 L HN 0.750 8.980 8.230 -0.000 0.000 0.475 811 I N 2.135 122.668 120.570 -0.063 0.000 2.619 811 I HA 0.864 5.036 4.170 0.003 0.000 0.292 811 I C -0.971 175.083 176.117 -0.104 0.000 1.100 811 I CA -0.900 60.401 61.300 0.001 0.000 1.043 811 I CB 2.130 40.220 38.000 0.151 0.000 1.239 811 I HN 0.699 8.909 8.210 -0.000 0.000 0.420 812 R N 2.388 122.728 120.500 -0.266 0.000 2.733 812 R HA 0.512 4.854 4.340 0.003 0.000 0.272 812 R C -1.319 174.224 176.300 -1.262 0.000 1.029 812 R CA -0.895 54.719 56.100 -0.809 0.000 0.888 812 R CB 0.311 30.184 30.300 -0.711 0.000 1.251 812 R HN 0.504 8.774 8.270 -0.000 0.000 0.464 813 S N 0.877 115.318 115.700 -2.098 0.000 2.544 813 S HA -0.007 4.465 4.470 0.003 0.000 0.290 813 S C 0.481 174.426 174.600 -1.091 0.000 1.276 813 S CA -0.116 57.041 58.200 -1.738 0.000 1.075 813 S CB 0.258 62.305 63.200 -1.921 0.000 0.849 813 S HN 0.600 8.910 8.310 -0.000 0.000 0.494 814 E N 2.097 121.939 120.200 -0.598 0.000 2.204 814 E HA -0.146 4.206 4.350 0.003 0.000 0.195 814 E C 2.065 178.515 176.600 -0.250 0.000 0.990 814 E CA 1.275 57.477 56.400 -0.331 0.000 0.821 814 E CB -0.060 29.527 29.700 -0.187 0.000 0.750 814 E HN 0.786 9.146 8.360 -0.000 0.000 0.477 815 S N 0.026 115.560 115.700 -0.277 0.000 2.428 815 S HA -0.102 4.370 4.470 0.003 0.000 0.230 815 S C 0.600 175.214 174.600 0.023 0.000 1.014 815 S CA -0.124 58.012 58.200 -0.107 0.000 0.957 815 S CB -0.303 62.859 63.200 -0.064 0.000 0.784 815 S HN 0.155 8.465 8.310 -0.000 0.000 0.499 816 W N 2.755 123.942 121.300 -0.188 0.000 2.209 816 W HA 0.418 5.079 4.660 0.002 0.000 0.344 816 W C 0.541 177.001 176.519 -0.099 0.000 1.285 816 W CA -1.001 56.231 57.345 -0.188 0.000 1.267 816 W CB -0.359 28.870 29.460 -0.384 0.000 1.167 816 W HN 0.375 8.555 8.180 -0.000 0.000 0.574 817 Q N 0.619 120.513 119.800 0.157 0.000 2.353 817 Q HA 0.411 4.753 4.340 0.003 0.000 0.268 817 Q C -0.798 175.272 176.000 0.117 0.000 1.045 817 Q CA -1.042 54.810 55.803 0.082 0.000 0.811 817 Q CB 2.567 31.276 28.738 -0.048 0.000 1.305 817 Q HN 0.091 8.361 8.270 -0.000 0.000 0.447 818 V N 3.097 123.085 119.914 0.124 0.000 2.521 818 V HA -0.064 4.058 4.120 0.003 0.000 0.286 818 V C -0.109 175.968 176.094 -0.029 0.000 1.034 818 V CA 0.609 62.932 62.300 0.040 0.000 1.045 818 V CB 0.129 31.958 31.823 0.010 0.000 0.974 818 V HN 0.805 8.995 8.190 -0.000 0.000 0.480 819 Y N 3.766 123.937 120.300 -0.216 0.000 2.422 819 Y HA 0.364 4.916 4.550 0.003 0.000 0.291 819 Y C 1.069 176.891 175.900 -0.130 0.000 1.144 819 Y CA 0.590 58.525 58.100 -0.276 0.000 1.208 819 Y CB 0.710 38.833 38.460 -0.562 0.000 1.195 819 Y HN 0.598 8.878 8.280 -0.000 0.000 0.535 820 E N -0.388 119.818 120.200 0.010 0.000 2.356 820 E HA 0.463 4.815 4.350 0.003 0.000 0.275 820 E C -0.556 176.079 176.600 0.059 0.000 0.904 820 E CA -0.071 56.340 56.400 0.018 0.000 0.757 820 E CB 2.234 32.069 29.700 0.226 0.000 1.232 820 E HN 0.486 8.846 8.360 -0.000 0.000 0.442 821 G N 2.052 110.859 108.800 0.013 0.000 2.725 821 G HA2 -0.225 3.737 3.960 0.003 0.000 0.220 821 G HA3 -0.225 3.737 3.960 0.003 0.000 0.220 821 G C -0.852 174.031 174.900 -0.028 0.000 1.357 821 G CA -0.118 44.981 45.100 -0.001 0.000 0.866 821 G HN 0.768 9.058 8.290 -0.000 0.000 0.548 822 N N -1.329 117.357 118.700 -0.024 0.000 2.321 822 N HA 0.607 5.348 4.740 0.003 0.000 0.290 822 N C 0.514 176.015 175.510 -0.014 0.000 1.212 822 N CA -0.133 52.905 53.050 -0.019 0.000 0.767 822 N CB 1.789 40.275 38.487 -0.002 0.000 1.494 822 N HN 0.604 8.984 8.380 -0.000 0.000 0.479 823 E N -0.032 120.173 120.200 0.008 0.000 2.208 823 E HA -0.117 4.234 4.350 0.003 0.000 0.193 823 E C 1.413 178.046 176.600 0.055 0.000 0.988 823 E CA 1.032 57.460 56.400 0.047 0.000 0.828 823 E CB -0.132 29.628 29.700 0.100 0.000 0.763 823 E HN 0.714 9.074 8.360 -0.000 0.000 0.478 824 A N 1.832 124.677 122.820 0.042 0.000 2.015 824 A HA -0.169 4.153 4.320 0.003 0.000 0.219 824 A C 1.696 179.310 177.584 0.051 0.000 1.163 824 A CA 0.993 53.056 52.037 0.044 0.000 0.646 824 A CB -0.347 18.672 19.000 0.033 0.000 0.806 824 A HN 0.114 8.264 8.150 -0.000 0.000 0.448 825 N N 0.131 118.857 118.700 0.043 0.000 2.513 825 N HA -0.087 4.654 4.740 0.003 0.000 0.187 825 N C 1.101 176.658 175.510 0.079 0.000 1.056 825 N CA 0.870 53.949 53.050 0.047 0.000 0.907 825 N CB -0.412 38.093 38.487 0.030 0.000 0.954 825 N HN 0.562 8.942 8.380 -0.000 0.000 0.445 826 L N -0.604 120.686 121.223 0.112 0.000 2.592 826 L HA 0.157 4.499 4.340 0.003 0.000 0.227 826 L C 0.799 177.787 176.870 0.196 0.000 1.127 826 L CA 0.322 55.279 54.840 0.195 0.000 0.884 826 L CB 0.135 42.352 42.059 0.263 0.000 1.065 826 L HN 0.081 8.311 8.230 -0.000 0.000 0.457 827 L N -0.896 120.404 121.223 0.128 0.000 3.259 827 L HA 0.106 4.448 4.340 0.003 0.000 0.292 827 L C 0.843 177.764 176.870 0.086 0.000 1.219 827 L CA -0.093 54.817 54.840 0.117 0.000 1.035 827 L CB 0.404 42.521 42.059 0.096 0.000 1.424 827 L HN 0.086 8.316 8.230 -0.000 0.000 0.603 828 D N -0.227 120.216 120.400 0.072 0.000 2.328 828 D HA 0.070 4.712 4.640 0.003 0.000 0.226 828 D C 1.510 177.838 176.300 0.047 0.000 1.066 828 D CA 0.603 54.635 54.000 0.052 0.000 0.861 828 D CB 0.291 41.116 40.800 0.042 0.000 0.912 828 D HN 0.163 8.533 8.370 -0.000 0.000 0.521 829 G N 0.413 109.247 108.800 0.056 0.000 2.168 829 G HA2 -0.289 3.673 3.960 0.003 0.000 0.263 829 G HA3 -0.289 3.673 3.960 0.003 0.000 0.263 829 G C -0.266 174.653 174.900 0.032 0.000 0.977 829 G CA 0.338 45.465 45.100 0.046 0.000 0.659 829 G HN 0.604 8.894 8.290 -0.000 0.000 0.533 830 D N -0.021 120.397 120.400 0.030 0.000 2.381 830 D HA 0.511 5.152 4.640 0.003 0.000 0.235 830 D C 0.952 177.259 176.300 0.013 0.000 1.068 830 D CA -0.742 53.269 54.000 0.018 0.000 0.832 830 D CB 0.868 41.677 40.800 0.015 0.000 1.101 830 D HN -0.040 8.330 8.370 -0.000 0.000 0.515 831 D N 2.015 122.416 120.400 0.003 0.000 2.218 831 D HA -0.104 4.538 4.640 0.003 0.000 0.204 831 D C 0.667 176.958 176.300 -0.016 0.000 0.976 831 D CA 0.784 54.779 54.000 -0.008 0.000 0.853 831 D CB 0.191 40.982 40.800 -0.016 0.000 0.939 831 D HN 0.380 8.750 8.370 -0.000 0.000 0.481 832 N N 0.199 118.891 118.700 -0.013 0.000 2.313 832 N HA 0.007 4.749 4.740 0.003 0.000 0.207 832 N C -0.229 175.272 175.510 -0.014 0.000 1.141 832 N CA 0.221 53.259 53.050 -0.019 0.000 0.830 832 N CB 0.524 39.000 38.487 -0.018 0.000 1.008 832 N HN 0.194 8.574 8.380 -0.000 0.000 0.481 833 T N -2.663 111.888 114.554 -0.004 0.000 2.841 833 T HA 0.796 5.148 4.350 0.003 0.000 0.285 833 T C 0.245 174.951 174.700 0.011 0.000 0.991 833 T CA -0.825 61.276 62.100 0.003 0.000 0.966 833 T CB 2.479 71.354 68.868 0.012 0.000 0.962 833 T HN 0.057 8.297 8.240 -0.000 0.000 0.438 834 G N 0.554 109.357 108.800 0.005 0.000 2.815 834 G HA2 0.721 4.682 3.960 0.003 0.000 0.305 834 G HA3 0.721 4.682 3.960 0.003 0.000 0.305 834 G C -1.749 173.152 174.900 0.001 0.000 1.277 834 G CA -0.621 44.490 45.100 0.017 0.000 0.795 834 G HN 1.010 9.300 8.290 -0.000 0.000 0.528 835 V N -0.409 119.495 119.914 -0.016 0.000 2.841 835 V HA 0.742 4.864 4.120 0.003 0.000 0.310 835 V C -1.814 174.242 176.094 -0.065 0.000 1.090 835 V CA -0.809 61.429 62.300 -0.104 0.000 0.930 835 V CB 2.155 33.796 31.823 -0.304 0.000 1.014 835 V HN 0.737 8.927 8.190 -0.000 0.000 0.425 836 W N 6.703 127.877 121.300 -0.210 0.000 2.318 836 W HA 0.564 5.226 4.660 0.002 0.000 0.315 836 W C -1.378 175.060 176.519 -0.135 0.000 1.033 836 W CA -1.635 55.652 57.345 -0.096 0.000 1.275 836 W CB 0.909 30.439 29.460 0.117 0.000 1.250 836 W HN 0.544 8.724 8.180 -0.000 0.000 0.421 837 Y N 4.821 125.232 120.300 0.184 0.000 2.326 837 Y HA 0.201 4.753 4.550 0.003 0.000 0.337 837 Y C 0.859 176.496 175.900 -0.439 0.000 1.023 837 Y CA -0.664 57.350 58.100 -0.143 0.000 1.143 837 Y CB 1.339 39.603 38.460 -0.327 0.000 1.183 837 Y HN 0.226 8.506 8.280 -0.000 0.000 0.485 838 K N 2.868 122.918 120.400 -0.582 0.000 2.322 838 K HA 0.212 4.534 4.320 0.003 0.000 0.283 838 K C -0.416 175.762 176.600 -0.702 0.000 1.042 838 K CA -0.377 55.092 56.287 -1.364 0.000 0.958 838 K CB 0.564 32.194 32.500 -1.451 0.000 0.984 838 K HN 0.750 9.000 8.250 -0.000 0.000 0.473 839 T N 2.031 116.193 114.554 -0.653 0.000 2.867 839 T HA 0.378 4.730 4.350 0.003 0.000 0.282 839 T C 0.720 175.389 174.700 -0.051 0.000 1.000 839 T CA -1.011 60.996 62.100 -0.154 0.000 1.042 839 T CB 0.988 69.866 68.868 0.018 0.000 0.973 839 T HN 0.440 8.680 8.240 -0.000 0.000 0.465 840 L N 1.264 122.515 121.223 0.046 0.000 2.977 840 L HA 0.423 4.765 4.340 0.003 0.000 0.175 840 L C 0.813 177.735 176.870 0.087 0.000 1.360 840 L CA -1.207 53.664 54.840 0.052 0.000 1.392 840 L CB -0.209 41.875 42.059 0.041 0.000 2.342 840 L HN 0.725 8.955 8.230 -0.000 0.000 0.524 841 N N 0.619 119.362 118.700 0.071 0.000 2.735 841 N HA -0.176 4.565 4.740 0.003 0.000 0.248 841 N C 0.525 176.083 175.510 0.080 0.000 1.083 841 N CA 1.054 54.147 53.050 0.072 0.000 0.703 841 N CB -1.408 37.128 38.487 0.080 0.000 1.005 841 N HN 0.963 9.343 8.380 -0.000 0.000 0.550 842 G N 1.033 109.882 108.800 0.082 0.000 2.326 842 G HA2 -0.259 3.702 3.960 0.003 0.000 0.286 842 G HA3 -0.259 3.702 3.960 0.003 0.000 0.286 842 G C -0.106 174.867 174.900 0.121 0.000 1.096 842 G CA 0.204 45.357 45.100 0.088 0.000 1.003 842 G HN 0.536 8.826 8.290 -0.000 0.000 0.503 843 D N -1.170 119.336 120.400 0.177 0.000 2.689 843 D HA -0.152 4.489 4.640 0.003 0.000 0.237 843 D C 0.401 176.837 176.300 0.226 0.000 1.148 843 D CA 1.897 56.070 54.000 0.288 0.000 0.656 843 D CB -1.491 39.475 40.800 0.277 0.000 1.050 843 D HN 0.712 9.082 8.370 -0.000 0.000 0.426 844 T N 0.121 114.786 114.554 0.185 0.000 2.881 844 T HA 0.352 4.703 4.350 0.003 0.000 0.290 844 T C -0.218 174.603 174.700 0.201 0.000 1.000 844 T CA -0.534 61.668 62.100 0.171 0.000 0.978 844 T CB 2.346 71.290 68.868 0.127 0.000 0.997 844 T HN 0.013 8.253 8.240 -0.000 0.000 0.443 845 S N 3.722 119.569 115.700 0.246 0.000 2.410 845 S HA 0.509 4.981 4.470 0.003 0.000 0.304 845 S C 0.171 174.918 174.600 0.244 0.000 1.095 845 S CA -0.801 57.600 58.200 0.335 0.000 1.089 845 S CB -0.311 63.206 63.200 0.527 0.000 0.968 845 S HN 0.509 8.819 8.310 -0.000 0.000 0.480 846 L N 3.974 125.308 121.223 0.185 0.000 2.439 846 L HA 0.337 4.679 4.340 0.003 0.000 0.269 846 L C 1.115 178.014 176.870 0.048 0.000 1.179 846 L CA -0.726 54.174 54.840 0.101 0.000 0.828 846 L CB 0.262 42.364 42.059 0.072 0.000 1.106 846 L HN 0.751 8.981 8.230 -0.000 0.000 0.467 847 A N 2.073 124.897 122.820 0.006 0.000 2.587 847 A HA 0.339 4.661 4.320 0.003 0.000 0.235 847 A C 1.228 178.781 177.584 -0.051 0.000 1.044 847 A CA 0.809 52.815 52.037 -0.051 0.000 0.754 847 A CB -0.298 18.684 19.000 -0.029 0.000 0.968 847 A HN 1.153 9.303 8.150 -0.000 0.000 0.509 848 G N 1.314 110.056 108.800 -0.098 0.000 2.232 848 G HA2 -0.189 3.773 3.960 0.003 0.000 0.226 848 G HA3 -0.189 3.773 3.960 0.003 0.000 0.226 848 G C 0.137 175.034 174.900 -0.004 0.000 0.996 848 G CA 0.336 45.395 45.100 -0.068 0.000 0.626 848 G HN 0.893 9.183 8.290 -0.000 0.000 0.509 849 E N -0.064 120.134 120.200 -0.004 0.000 2.408 849 E HA 0.552 4.904 4.350 0.003 0.000 0.259 849 E C 0.066 176.714 176.600 0.081 0.000 1.110 849 E CA 0.515 56.926 56.400 0.018 0.000 0.929 849 E CB 0.430 30.258 29.700 0.212 0.000 0.971 849 E HN 0.756 9.116 8.360 -0.000 0.000 0.438 850 F N -0.576 119.325 119.950 -0.082 0.000 2.713 850 F HA 0.677 5.206 4.527 0.002 0.000 0.311 850 F C -1.510 174.237 175.800 -0.088 0.000 1.141 850 F CA -1.221 56.778 58.000 -0.002 0.000 0.939 850 F CB 1.128 39.977 39.000 -0.252 0.000 1.325 850 F HN 0.343 8.643 8.300 -0.000 0.000 0.453 851 I N 1.082 121.777 120.570 0.208 0.000 2.644 851 I HA 0.846 5.018 4.170 0.003 0.000 0.291 851 I C -0.613 175.313 176.117 -0.318 0.000 1.180 851 I CA -0.232 60.932 61.300 -0.228 0.000 1.040 851 I CB 1.821 39.486 38.000 -0.559 0.000 1.255 851 I HN 1.178 9.388 8.210 -0.000 0.000 0.422 852 G N 6.407 114.955 108.800 -0.419 0.000 2.529 852 G HA2 0.477 4.438 3.960 0.003 0.000 0.238 852 G HA3 0.477 4.438 3.960 0.003 0.000 0.238 852 G C -2.085 172.672 174.900 -0.239 0.000 1.207 852 G CA -0.725 44.149 45.100 -0.377 0.000 0.928 852 G HN 0.556 8.846 8.290 -0.000 0.000 0.495 853 L N 0.780 122.017 121.223 0.025 0.000 2.381 853 L HA 0.490 4.832 4.340 0.003 0.000 0.268 853 L C -1.460 175.522 176.870 0.186 0.000 0.997 853 L CA -0.904 53.992 54.840 0.093 0.000 0.818 853 L CB 2.333 44.488 42.059 0.160 0.000 1.310 853 L HN 0.511 8.741 8.230 -0.000 0.000 0.416 854 D N 2.685 123.169 120.400 0.139 0.000 2.329 854 D HA 0.296 4.938 4.640 0.003 0.000 0.232 854 D C 0.418 176.686 176.300 -0.054 0.000 1.088 854 D CA -0.210 53.824 54.000 0.058 0.000 0.835 854 D CB 1.660 42.552 40.800 0.153 0.000 1.078 854 D HN 0.413 8.783 8.370 -0.000 0.000 0.495 855 L N 2.994 124.120 121.223 -0.161 0.000 2.558 855 L HA 0.254 4.595 4.340 0.003 0.000 0.225 855 L C 1.901 178.715 176.870 -0.093 0.000 1.128 855 L CA 0.423 55.217 54.840 -0.078 0.000 0.868 855 L CB -0.125 41.905 42.059 -0.048 0.000 1.006 855 L HN 0.758 8.988 8.230 -0.000 0.000 0.454 856 G N 0.832 109.540 108.800 -0.153 0.000 3.400 856 G HA2 -0.262 3.700 3.960 0.003 0.000 0.209 856 G HA3 -0.262 3.700 3.960 0.003 0.000 0.209 856 G C 0.367 175.203 174.900 -0.106 0.000 1.411 856 G CA 0.263 45.304 45.100 -0.098 0.000 0.917 856 G HN 0.405 8.695 8.290 -0.000 0.000 0.570 857 K N 0.590 120.934 120.400 -0.094 0.000 2.208 857 K HA 0.738 5.060 4.320 0.003 0.000 0.241 857 K C -0.517 176.032 176.600 -0.085 0.000 1.087 857 K CA -0.687 55.553 56.287 -0.077 0.000 0.883 857 K CB 1.437 33.912 32.500 -0.042 0.000 1.360 857 K HN 0.156 8.406 8.250 -0.000 0.000 0.496 858 E N 2.044 122.211 120.200 -0.054 0.000 1.802 858 E HA 0.112 4.464 4.350 0.003 0.000 0.265 858 E C -0.322 176.265 176.600 -0.021 0.000 1.168 858 E CA -0.453 55.925 56.400 -0.037 0.000 1.033 858 E CB -0.253 29.435 29.700 -0.020 0.000 1.095 858 E HN 0.464 8.824 8.360 -0.000 0.000 0.436 859 I N 0.145 120.704 120.570 -0.019 0.000 2.612 859 I HA 0.351 4.523 4.170 0.003 0.000 0.295 859 I C -0.483 175.635 176.117 0.002 0.000 1.011 859 I CA -0.820 60.479 61.300 -0.002 0.000 1.326 859 I CB 1.151 39.155 38.000 0.008 0.000 1.427 859 I HN 0.035 8.245 8.210 -0.000 0.000 0.537 860 K N 6.109 126.513 120.400 0.008 0.000 2.263 860 K HA 0.532 4.854 4.320 0.003 0.000 0.272 860 K C -1.068 175.557 176.600 0.041 0.000 1.033 860 K CA -0.452 55.839 56.287 0.006 0.000 0.884 860 K CB 1.435 33.936 32.500 0.002 0.000 1.107 860 K HN 0.535 8.785 8.250 -0.000 0.000 0.460 861 L N 2.380 123.644 121.223 0.068 0.000 2.357 861 L HA 0.238 4.579 4.340 0.003 0.000 0.273 861 L C 0.728 177.776 176.870 0.297 0.000 1.080 861 L CA -0.378 54.573 54.840 0.185 0.000 0.803 861 L CB 1.022 43.258 42.059 0.294 0.000 1.174 861 L HN 0.665 8.895 8.230 -0.000 0.000 0.443 862 D N 1.210 121.722 120.400 0.188 0.000 2.407 862 D HA 0.262 4.904 4.640 0.003 0.000 0.208 862 D C 0.524 176.660 176.300 -0.272 0.000 1.083 862 D CA 0.360 54.414 54.000 0.089 0.000 0.844 862 D CB 1.669 42.475 40.800 0.011 0.000 0.967 862 D HN 0.745 9.115 8.370 -0.000 0.000 0.506 863 G N 0.942 109.440 108.800 -0.504 0.000 2.328 863 G HA2 0.415 4.376 3.960 0.003 0.000 0.295 863 G HA3 0.415 4.376 3.960 0.003 0.000 0.295 863 G C -1.852 172.725 174.900 -0.538 0.000 1.413 863 G CA -0.789 43.691 45.100 -1.032 0.000 0.817 863 G HN 0.057 8.347 8.290 -0.000 0.000 0.546 864 I N -2.537 117.706 120.570 -0.546 0.000 2.969 864 I HA 0.949 5.121 4.170 0.003 0.000 0.307 864 I C -0.537 175.328 176.117 -0.420 0.000 1.149 864 I CA -1.474 59.568 61.300 -0.430 0.000 1.008 864 I CB 2.571 40.155 38.000 -0.693 0.000 1.232 864 I HN 0.639 8.849 8.210 -0.000 0.000 0.435 865 R N 3.684 123.988 120.500 -0.328 0.000 2.521 865 R HA 0.562 4.904 4.340 0.003 0.000 0.295 865 R C -2.180 174.139 176.300 0.032 0.000 1.183 865 R CA -0.401 55.600 56.100 -0.166 0.000 0.957 865 R CB 0.759 31.023 30.300 -0.059 0.000 1.171 865 R HN 0.574 8.844 8.270 -0.000 0.000 0.494 866 F N 3.511 123.408 119.950 -0.089 0.000 2.444 866 F HA 0.393 4.921 4.527 0.002 0.000 0.342 866 F C 0.058 175.680 175.800 -0.297 0.000 1.121 866 F CA -1.351 56.464 58.000 -0.307 0.000 0.997 866 F CB 1.990 40.834 39.000 -0.259 0.000 1.130 866 F HN 0.014 8.314 8.300 -0.000 0.000 0.454 867 V N 5.548 125.346 119.914 -0.192 0.000 2.347 867 V HA 0.438 4.559 4.120 0.003 0.000 0.280 867 V C 0.282 176.275 176.094 -0.168 0.000 1.021 867 V CA -0.688 61.529 62.300 -0.138 0.000 0.847 867 V CB 1.055 32.823 31.823 -0.091 0.000 0.990 867 V HN 0.639 8.829 8.190 -0.000 0.000 0.444 868 I N 2.102 122.592 120.570 -0.133 0.000 2.793 868 I HA 1.016 5.188 4.170 0.003 0.000 0.313 868 I C 0.690 176.644 176.117 -0.271 0.000 0.998 868 I CA -0.244 60.941 61.300 -0.191 0.000 1.140 868 I CB 1.533 39.368 38.000 -0.276 0.000 1.327 868 I HN 0.860 9.070 8.210 -0.000 0.000 0.491 869 G N 2.830 111.361 108.800 -0.449 0.000 2.804 869 G HA2 -0.138 3.824 3.960 0.003 0.000 0.230 869 G HA3 -0.138 3.824 3.960 0.003 0.000 0.230 869 G C -0.779 173.960 174.900 -0.269 0.000 1.386 869 G CA 0.252 45.123 45.100 -0.381 0.000 0.875 869 G HN 1.368 9.658 8.290 -0.000 0.000 0.557 870 K N -1.447 118.798 120.400 -0.259 0.000 2.680 870 K HA 0.450 4.772 4.320 0.003 0.000 0.295 870 K C -0.614 175.866 176.600 -0.200 0.000 1.052 870 K CA -1.059 55.111 56.287 -0.196 0.000 0.863 870 K CB 0.487 32.878 32.500 -0.181 0.000 1.549 870 K HN 0.595 8.845 8.250 -0.000 0.000 0.391 871 N N -0.504 118.104 118.700 -0.153 0.000 2.463 871 N HA 0.328 5.070 4.740 0.003 0.000 0.270 871 N C 0.485 175.898 175.510 -0.162 0.000 1.205 871 N CA 0.768 53.733 53.050 -0.142 0.000 0.974 871 N CB 1.284 39.714 38.487 -0.095 0.000 1.197 871 N HN 0.920 9.300 8.380 -0.000 0.000 0.504 872 G N 0.621 109.333 108.800 -0.147 0.000 2.574 872 G HA2 -0.303 3.659 3.960 0.003 0.000 0.301 872 G HA3 -0.303 3.659 3.960 0.003 0.000 0.301 872 G C 0.313 175.072 174.900 -0.234 0.000 1.166 872 G CA 0.033 45.049 45.100 -0.140 0.000 0.971 872 G HN 0.821 9.111 8.290 -0.000 0.000 0.542 873 G N 0.221 108.872 108.800 -0.248 0.000 2.313 873 G HA2 0.523 4.485 3.960 0.003 0.000 0.250 873 G HA3 0.523 4.485 3.960 0.003 0.000 0.250 873 G C 1.551 175.738 174.900 -1.189 0.000 1.281 873 G CA 1.670 46.473 45.100 -0.495 0.000 0.917 873 G HN 2.521 10.811 8.290 -0.000 0.000 0.501 874 G N 1.338 109.270 108.800 -1.446 0.000 2.179 874 G HA2 -0.267 3.695 3.960 0.003 0.000 0.257 874 G HA3 -0.267 3.695 3.960 0.003 0.000 0.257 874 G C 1.608 176.042 174.900 -0.777 0.000 1.010 874 G CA 1.198 45.426 45.100 -1.453 0.000 0.736 874 G HN 1.827 10.117 8.290 -0.000 0.000 0.513 875 S N -0.244 115.140 115.700 -0.527 0.000 2.399 875 S HA -0.081 4.391 4.470 0.003 0.000 0.231 875 S C 2.369 176.800 174.600 -0.283 0.000 1.022 875 S CA 1.859 59.848 58.200 -0.352 0.000 0.983 875 S CB -0.428 62.622 63.200 -0.250 0.000 0.803 875 S HN 1.609 9.919 8.310 -0.000 0.000 0.480 876 S N 0.471 116.020 115.700 -0.252 0.000 2.593 876 S HA 0.172 4.644 4.470 0.003 0.000 0.217 876 S C -0.130 174.361 174.600 -0.182 0.000 0.966 876 S CA -0.254 57.838 58.200 -0.180 0.000 0.914 876 S CB -0.281 62.842 63.200 -0.129 0.000 0.776 876 S HN 0.285 8.595 8.310 -0.000 0.000 0.523 877 D N 2.907 123.156 120.400 -0.252 0.000 2.517 877 D HA 0.404 5.046 4.640 0.003 0.000 0.220 877 D C -0.277 175.827 176.300 -0.328 0.000 1.158 877 D CA 0.279 54.155 54.000 -0.207 0.000 0.992 877 D CB 0.255 40.976 40.800 -0.131 0.000 1.058 877 D HN 0.466 8.836 8.370 -0.000 0.000 0.516 878 K N 0.701 120.944 120.400 -0.262 0.000 2.508 878 K HA 0.303 4.625 4.320 0.003 0.000 0.260 878 K C -0.437 176.106 176.600 -0.095 0.000 0.949 878 K CA -0.963 55.114 56.287 -0.351 0.000 0.834 878 K CB 1.974 34.310 32.500 -0.274 0.000 1.365 878 K HN 0.060 8.310 8.250 -0.000 0.000 0.437 879 W N 2.040 123.293 121.300 -0.078 0.000 2.170 879 W HA 0.036 4.699 4.660 0.004 0.000 0.342 879 W C 1.034 177.675 176.519 0.203 0.000 1.294 879 W CA -0.334 57.062 57.345 0.086 0.000 1.246 879 W CB -0.197 29.343 29.460 0.134 0.000 1.156 879 W HN 0.671 8.851 8.180 -0.000 0.000 0.572 880 N N 1.463 120.430 118.700 0.445 0.000 2.278 880 N HA -0.035 4.707 4.740 0.003 0.000 0.181 880 N C -0.037 175.694 175.510 0.367 0.000 1.023 880 N CA 1.023 54.272 53.050 0.332 0.000 0.862 880 N CB 0.178 38.786 38.487 0.202 0.000 1.003 880 N HN 0.289 8.669 8.380 -0.000 0.000 0.431 881 K N 0.373 120.979 120.400 0.344 0.000 2.376 881 K HA 0.399 4.721 4.320 0.003 0.000 0.257 881 K C -1.179 175.601 176.600 0.300 0.000 0.939 881 K CA -0.539 55.869 56.287 0.201 0.000 0.809 881 K CB 1.893 34.450 32.500 0.094 0.000 1.121 881 K HN -0.013 8.237 8.250 -0.000 0.000 0.425 882 F N -0.342 119.713 119.950 0.174 0.000 2.711 882 F HA 0.564 5.093 4.527 0.003 0.000 0.313 882 F C -1.449 174.513 175.800 0.269 0.000 1.141 882 F CA -1.357 56.721 58.000 0.129 0.000 0.941 882 F CB 1.102 40.242 39.000 0.233 0.000 1.349 882 F HN 0.296 8.596 8.300 -0.000 0.000 0.464 883 K N 1.019 121.667 120.400 0.414 0.000 2.435 883 K HA 0.759 5.081 4.320 0.003 0.000 0.251 883 K C -2.180 174.718 176.600 0.496 0.000 0.954 883 K CA -0.997 55.519 56.287 0.382 0.000 0.820 883 K CB 2.766 35.369 32.500 0.171 0.000 1.292 883 K HN 0.809 9.059 8.250 -0.000 0.000 0.436 884 L N 2.298 123.849 121.223 0.548 0.000 2.264 884 L HA 0.316 4.658 4.340 0.003 0.000 0.289 884 L C -0.866 176.231 176.870 0.378 0.000 1.044 884 L CA 0.497 55.651 54.840 0.524 0.000 0.807 884 L CB 0.600 43.017 42.059 0.597 0.000 1.192 884 L HN 0.864 9.094 8.230 -0.000 0.000 0.425 885 E N 4.036 124.452 120.200 0.359 0.000 2.393 885 E HA 0.554 4.906 4.350 0.003 0.000 0.273 885 E C -1.651 175.269 176.600 0.533 0.000 0.918 885 E CA -0.891 55.716 56.400 0.346 0.000 0.773 885 E CB 1.697 31.515 29.700 0.196 0.000 1.275 885 E HN 0.523 8.883 8.360 -0.000 0.000 0.451 886 Y N -0.810 119.734 120.300 0.406 0.000 2.634 886 Y HA 0.857 5.409 4.550 0.003 0.000 0.340 886 Y C -0.707 175.324 175.900 0.219 0.000 1.058 886 Y CA -1.048 57.281 58.100 0.382 0.000 1.081 886 Y CB 2.262 40.822 38.460 0.166 0.000 1.295 886 Y HN 0.605 8.886 8.280 -0.000 0.000 0.487 887 S N 0.312 116.011 115.700 -0.001 0.000 2.565 887 S HA 0.454 4.926 4.470 0.003 0.000 0.269 887 S C -0.684 173.855 174.600 -0.103 0.000 1.153 887 S CA -0.818 57.087 58.200 -0.493 0.000 0.835 887 S CB 1.195 63.381 63.200 -1.691 0.000 1.122 887 S HN 0.885 9.195 8.310 -0.000 0.000 0.462 888 L N 1.511 122.640 121.223 -0.157 0.000 2.357 888 L HA 0.282 4.623 4.340 0.003 0.000 0.211 888 L C 1.153 178.046 176.870 0.037 0.000 1.075 888 L CA 0.609 55.436 54.840 -0.021 0.000 0.830 888 L CB -0.058 41.974 42.059 -0.045 0.000 0.996 888 L HN 0.788 9.018 8.230 -0.000 0.000 0.467 889 D N -3.278 117.040 120.400 -0.137 0.000 2.500 889 D HA -0.013 4.628 4.640 0.003 0.000 0.217 889 D C 0.518 176.605 176.300 -0.354 0.000 1.159 889 D CA -0.181 53.739 54.000 -0.133 0.000 0.828 889 D CB -0.125 40.582 40.800 -0.156 0.000 1.039 889 D HN -0.002 8.368 8.370 -0.000 0.000 0.512 890 N N 0.387 118.630 118.700 -0.761 0.000 2.800 890 N HA -0.206 4.536 4.740 0.003 0.000 0.250 890 N C 0.272 175.514 175.510 -0.446 0.000 1.078 890 N CA 1.388 53.891 53.050 -0.911 0.000 0.804 890 N CB -0.961 36.924 38.487 -1.002 0.000 1.135 890 N HN 0.591 8.971 8.380 -0.000 0.000 0.565 891 E N -2.142 117.756 120.200 -0.502 0.000 2.564 891 E HA 0.235 4.587 4.350 0.003 0.000 0.203 891 E C -0.500 175.937 176.600 -0.272 0.000 0.867 891 E CA 0.024 56.282 56.400 -0.237 0.000 1.250 891 E CB 0.416 30.014 29.700 -0.171 0.000 1.215 891 E HN 0.130 8.490 8.360 -0.000 0.000 0.566 892 S N 0.490 115.895 115.700 -0.492 0.000 2.475 892 S HA 0.436 4.908 4.470 0.003 0.000 0.298 892 S C -1.304 172.885 174.600 -0.684 0.000 1.119 892 S CA -0.582 57.390 58.200 -0.381 0.000 1.085 892 S CB 0.794 63.847 63.200 -0.246 0.000 1.028 892 S HN 0.114 8.424 8.310 -0.000 0.000 0.489 893 W N 0.647 121.839 121.300 -0.180 0.000 2.844 893 W HA 0.496 5.157 4.660 0.002 0.000 0.340 893 W C -0.459 175.906 176.519 -0.257 0.000 1.093 893 W CA -0.611 56.600 57.345 -0.224 0.000 1.212 893 W CB 1.652 31.006 29.460 -0.177 0.000 1.422 893 W HN 0.328 8.508 8.180 -0.000 0.000 0.515 894 T N 1.720 116.172 114.554 -0.171 0.000 2.815 894 T HA 0.318 4.670 4.350 0.003 0.000 0.289 894 T C -0.287 174.382 174.700 -0.052 0.000 1.000 894 T CA -0.609 61.345 62.100 -0.242 0.000 0.958 894 T CB 0.997 69.515 68.868 -0.584 0.000 0.944 894 T HN 0.189 8.429 8.240 -0.000 0.000 0.442 895 T N 4.072 118.652 114.554 0.043 0.000 2.834 895 T HA 0.239 4.591 4.350 0.003 0.000 0.298 895 T C 1.565 176.348 174.700 0.138 0.000 0.966 895 T CA -0.228 61.934 62.100 0.104 0.000 1.141 895 T CB 0.349 69.257 68.868 0.066 0.000 0.905 895 T HN 0.454 8.694 8.240 -0.000 0.000 0.535 896 I N 1.709 122.396 120.570 0.195 0.000 2.429 896 I HA 0.218 4.390 4.170 0.003 0.000 0.247 896 I C 1.123 177.296 176.117 0.093 0.000 1.099 896 I CA 0.669 62.067 61.300 0.163 0.000 1.422 896 I CB 0.198 38.308 38.000 0.184 0.000 1.112 896 I HN 0.424 8.634 8.210 -0.000 0.000 0.430 897 K N 0.936 121.385 120.400 0.082 0.000 2.572 897 K HA 0.309 4.630 4.320 0.003 0.000 0.263 897 K C -1.399 175.113 176.600 -0.148 0.000 0.932 897 K CA -0.480 55.758 56.287 -0.080 0.000 0.838 897 K CB 2.042 34.457 32.500 -0.143 0.000 1.366 897 K HN -0.049 8.201 8.250 -0.000 0.000 0.425 898 E N 1.644 121.683 120.200 -0.268 0.000 2.232 898 E HA 0.407 4.758 4.350 0.003 0.000 0.265 898 E C -1.208 175.052 176.600 -0.568 0.000 1.001 898 E CA -0.831 55.426 56.400 -0.238 0.000 0.870 898 E CB 1.360 30.991 29.700 -0.116 0.000 1.175 898 E HN 0.332 8.692 8.360 -0.000 0.000 0.407 899 Y N -0.178 119.931 120.300 -0.319 0.000 2.504 899 Y HA 0.289 4.841 4.550 0.003 0.000 0.344 899 Y C -0.829 174.831 175.900 -0.401 0.000 1.023 899 Y CA -1.077 56.746 58.100 -0.461 0.000 1.020 899 Y CB 2.120 39.986 38.460 -0.990 0.000 1.282 899 Y HN 0.373 8.653 8.280 -0.000 0.000 0.454 900 D N 2.300 122.660 120.400 -0.066 0.000 2.542 900 D HA 0.307 4.949 4.640 0.003 0.000 0.252 900 D C -0.918 175.414 176.300 0.053 0.000 1.222 900 D CA -0.691 53.305 54.000 -0.006 0.000 0.895 900 D CB 1.065 41.866 40.800 0.002 0.000 1.207 900 D HN 0.620 8.990 8.370 -0.000 0.000 0.558 901 K N 2.548 123.019 120.400 0.118 0.000 2.896 901 K HA 0.190 4.512 4.320 0.003 0.000 0.210 901 K C -0.153 176.529 176.600 0.137 0.000 1.116 901 K CA -0.472 55.903 56.287 0.148 0.000 1.050 901 K CB 0.855 33.491 32.500 0.226 0.000 0.812 901 K HN 0.286 8.536 8.250 -0.000 0.000 0.462 902 T N 0.750 115.370 114.554 0.110 0.000 2.908 902 T HA 0.079 4.431 4.350 0.003 0.000 0.301 902 T C 1.332 176.071 174.700 0.066 0.000 1.019 902 T CA 1.425 63.580 62.100 0.092 0.000 1.152 902 T CB 0.772 69.684 68.868 0.073 0.000 0.966 902 T HN 0.731 8.971 8.240 -0.000 0.000 0.540 903 G N 2.032 110.865 108.800 0.055 0.000 2.184 903 G HA2 -0.146 3.816 3.960 0.003 0.000 0.264 903 G HA3 -0.146 3.816 3.960 0.003 0.000 0.264 903 G C 0.395 175.313 174.900 0.029 0.000 0.975 903 G CA 0.104 45.225 45.100 0.035 0.000 0.642 903 G HN 1.205 9.495 8.290 -0.000 0.000 0.536 904 A N 0.542 123.387 122.820 0.042 0.000 2.429 904 A HA 0.598 4.920 4.320 0.003 0.000 0.242 904 A C -0.952 176.639 177.584 0.012 0.000 1.088 904 A CA -0.033 52.025 52.037 0.035 0.000 0.784 904 A CB -0.170 18.864 19.000 0.056 0.000 1.038 904 A HN 0.293 8.443 8.150 -0.000 0.000 0.501 905 P HA 0.360 4.780 4.420 -0.000 0.000 0.268 905 P C -0.008 177.270 177.300 -0.037 0.000 1.205 905 P CA 0.308 63.397 63.100 -0.018 0.000 0.771 905 P CB 0.488 32.177 31.700 -0.018 0.000 0.858 906 A N 2.331 125.117 122.820 -0.056 0.000 2.536 906 A HA 0.486 4.808 4.320 0.003 0.000 0.234 906 A C 0.905 178.431 177.584 -0.095 0.000 1.076 906 A CA 1.079 53.062 52.037 -0.090 0.000 0.769 906 A CB -0.976 17.963 19.000 -0.103 0.000 1.020 906 A HN 0.905 9.055 8.150 -0.000 0.000 0.508 907 G N 0.335 109.057 108.800 -0.130 0.000 2.384 907 G HA2 0.048 4.010 3.960 0.003 0.000 0.668 907 G HA3 0.048 4.010 3.960 0.003 0.000 0.668 907 G C -0.623 174.199 174.900 -0.129 0.000 1.280 907 G CA -0.376 44.648 45.100 -0.126 0.000 0.992 907 G HN 0.865 9.155 8.290 -0.000 0.000 0.512 908 K N 0.216 120.549 120.400 -0.112 0.000 2.436 908 K HA 0.403 4.725 4.320 0.003 0.000 0.275 908 K C -0.836 175.718 176.600 -0.077 0.000 0.999 908 K CA 0.305 56.530 56.287 -0.104 0.000 0.980 908 K CB 0.765 33.217 32.500 -0.081 0.000 0.919 908 K HN 0.573 8.823 8.250 -0.000 0.000 0.484 909 D N 1.824 122.179 120.400 -0.076 0.000 2.736 909 D HA 0.124 4.766 4.640 0.003 0.000 0.243 909 D C -1.397 174.884 176.300 -0.031 0.000 1.304 909 D CA -0.566 53.412 54.000 -0.038 0.000 0.934 909 D CB 1.458 42.246 40.800 -0.020 0.000 1.382 909 D HN 0.066 8.436 8.370 -0.000 0.000 0.571 910 V N 5.199 125.105 119.914 -0.013 0.000 2.356 910 V HA 0.234 4.355 4.120 0.003 0.000 0.258 910 V C 0.353 176.454 176.094 0.012 0.000 1.065 910 V CA -0.603 61.690 62.300 -0.011 0.000 0.935 910 V CB 0.440 32.256 31.823 -0.012 0.000 1.061 910 V HN 0.477 8.667 8.190 -0.000 0.000 0.484 911 I N 4.826 125.406 120.570 0.018 0.000 2.347 911 I HA 0.323 4.495 4.170 0.003 0.000 0.294 911 I C 0.473 176.580 176.117 -0.016 0.000 1.090 911 I CA 0.398 61.718 61.300 0.033 0.000 1.314 911 I CB 0.194 38.220 38.000 0.043 0.000 1.423 911 I HN 0.704 8.914 8.210 -0.000 0.000 0.503 912 E N 6.239 126.435 120.200 -0.007 0.000 2.218 912 E HA 0.387 4.738 4.350 0.003 0.000 0.263 912 E C -1.060 175.503 176.600 -0.062 0.000 0.879 912 E CA -0.507 55.850 56.400 -0.071 0.000 0.762 912 E CB 1.556 31.222 29.700 -0.056 0.000 1.166 912 E HN 0.404 8.764 8.360 -0.000 0.000 0.415 913 E N 2.099 122.206 120.200 -0.155 0.000 2.248 913 E HA 0.382 4.734 4.350 0.003 0.000 0.267 913 E C -1.232 175.112 176.600 -0.426 0.000 0.877 913 E CA -0.735 55.564 56.400 -0.168 0.000 0.759 913 E CB 2.234 31.917 29.700 -0.029 0.000 1.182 913 E HN 0.311 8.671 8.360 -0.000 0.000 0.418 914 S N 1.942 117.455 115.700 -0.311 0.000 2.472 914 S HA 0.554 5.026 4.470 0.003 0.000 0.303 914 S C -0.463 174.010 174.600 -0.211 0.000 1.099 914 S CA -0.667 57.317 58.200 -0.360 0.000 1.077 914 S CB 0.476 63.580 63.200 -0.160 0.000 1.031 914 S HN 0.283 8.593 8.310 -0.000 0.000 0.487 915 F N 3.128 123.066 119.950 -0.020 0.000 2.361 915 F HA 0.241 4.770 4.527 0.003 0.000 0.364 915 F C 1.934 177.722 175.800 -0.019 0.000 1.120 915 F CA -0.858 57.128 58.000 -0.023 0.000 1.102 915 F CB 0.894 39.867 39.000 -0.044 0.000 1.183 915 F HN 0.728 9.028 8.300 -0.000 0.000 0.476 916 E N 1.023 121.318 120.200 0.158 0.000 2.021 916 E HA -0.153 4.199 4.350 0.003 0.000 0.200 916 E C 0.140 176.785 176.600 0.076 0.000 1.015 916 E CA 1.140 57.590 56.400 0.084 0.000 0.824 916 E CB -0.776 28.960 29.700 0.059 0.000 0.762 916 E HN 0.371 8.731 8.360 -0.000 0.000 0.454 917 T N 4.349 118.945 114.554 0.070 0.000 2.749 917 T HA 0.306 4.658 4.350 0.003 0.000 0.295 917 T C -2.400 172.329 174.700 0.050 0.000 0.936 917 T CA -1.290 60.835 62.100 0.042 0.000 1.060 917 T CB 1.384 70.259 68.868 0.013 0.000 0.904 917 T HN 0.064 8.304 8.240 -0.000 0.000 0.500 918 P HA 0.126 4.546 4.420 -0.000 0.000 0.266 918 P C -0.565 176.698 177.300 -0.062 0.000 1.193 918 P CA 0.086 63.217 63.100 0.053 0.000 0.770 918 P CB 0.388 32.112 31.700 0.040 0.000 0.836 919 I N 1.019 121.494 120.570 -0.157 0.000 2.433 919 I HA 0.191 4.363 4.170 0.003 0.000 0.292 919 I C 0.429 176.377 176.117 -0.282 0.000 1.001 919 I CA -0.659 60.414 61.300 -0.378 0.000 1.119 919 I CB 1.834 39.322 38.000 -0.854 0.000 1.289 919 I HN 0.197 8.407 8.210 -0.000 0.000 0.438 920 S N 5.065 120.640 115.700 -0.208 0.000 2.416 920 S HA 0.725 5.197 4.470 0.003 0.000 0.287 920 S C -0.318 174.261 174.600 -0.034 0.000 1.139 920 S CA -0.345 57.805 58.200 -0.084 0.000 1.058 920 S CB 0.145 63.332 63.200 -0.023 0.000 0.967 920 S HN 0.712 9.022 8.310 -0.000 0.000 0.495 921 A N 4.212 127.028 122.820 -0.007 0.000 2.572 921 A HA 0.636 4.958 4.320 0.003 0.000 0.295 921 A C 0.177 177.781 177.584 0.033 0.000 1.072 921 A CA -0.730 51.368 52.037 0.101 0.000 0.691 921 A CB 1.427 20.505 19.000 0.130 0.000 1.291 921 A HN 0.754 8.904 8.150 -0.000 0.000 0.404 922 K N -0.649 119.753 120.400 0.003 0.000 2.350 922 K HA 0.293 4.615 4.320 0.003 0.000 0.196 922 K C -1.034 175.312 176.600 -0.423 0.000 1.084 922 K CA 0.677 56.818 56.287 -0.243 0.000 0.967 922 K CB 0.273 32.560 32.500 -0.355 0.000 0.950 922 K HN 0.674 8.924 8.250 -0.000 0.000 0.512 923 Y N 0.130 120.490 120.300 0.100 0.000 2.391 923 Y HA 0.463 5.015 4.550 0.003 0.000 0.341 923 Y C -0.884 175.233 175.900 0.361 0.000 0.965 923 Y CA -1.049 57.171 58.100 0.201 0.000 1.067 923 Y CB 1.844 40.420 38.460 0.193 0.000 1.199 923 Y HN -0.137 8.143 8.280 -0.000 0.000 0.450 924 I N 5.168 126.044 120.570 0.509 0.000 2.534 924 I HA 0.607 4.778 4.170 0.003 0.000 0.288 924 I C -1.114 175.302 176.117 0.499 0.000 1.077 924 I CA -0.536 61.096 61.300 0.552 0.000 1.051 924 I CB 0.971 39.277 38.000 0.510 0.000 1.234 924 I HN 0.853 9.063 8.210 -0.000 0.000 0.425 925 R N 6.708 127.474 120.500 0.444 0.000 2.817 925 R HA 0.630 4.971 4.340 0.003 0.000 0.268 925 R C -2.119 174.406 176.300 0.376 0.000 1.027 925 R CA -1.045 55.221 56.100 0.277 0.000 0.928 925 R CB 1.524 31.851 30.300 0.045 0.000 1.228 925 R HN 0.498 8.768 8.270 -0.000 0.000 0.469 926 L N 1.373 122.827 121.223 0.385 0.000 2.295 926 L HA 0.476 4.818 4.340 0.003 0.000 0.285 926 L C -0.599 176.495 176.870 0.373 0.000 1.035 926 L CA -0.654 54.492 54.840 0.510 0.000 0.806 926 L CB 2.178 44.648 42.059 0.684 0.000 1.214 926 L HN 0.758 8.988 8.230 -0.000 0.000 0.426 927 T N 1.563 116.222 114.554 0.174 0.000 2.848 927 T HA 0.223 4.574 4.350 0.003 0.000 0.285 927 T C -0.247 174.212 174.700 -0.402 0.000 0.995 927 T CA -0.662 61.357 62.100 -0.134 0.000 0.970 927 T CB 1.592 70.376 68.868 -0.140 0.000 0.976 927 T HN 0.409 8.649 8.240 -0.000 0.000 0.441 928 N N 2.045 120.183 118.700 -0.937 0.000 2.492 928 N HA 0.166 4.908 4.740 0.003 0.000 0.262 928 N C 0.431 175.747 175.510 -0.323 0.000 1.202 928 N CA 0.150 52.639 53.050 -0.934 0.000 0.926 928 N CB 0.464 38.254 38.487 -1.163 0.000 1.078 928 N HN 0.613 8.993 8.380 -0.000 0.000 0.454 929 M N 0.815 120.323 119.600 -0.152 0.000 2.347 929 M HA 0.212 4.694 4.480 0.003 0.000 0.302 929 M C -0.212 176.074 176.300 -0.023 0.000 1.051 929 M CA 0.033 55.299 55.300 -0.058 0.000 0.988 929 M CB 0.437 33.031 32.600 -0.010 0.000 1.475 929 M HN 0.543 8.833 8.290 -0.000 0.000 0.530 930 E N 0.783 120.972 120.200 -0.018 0.000 2.321 930 E HA 0.247 4.599 4.350 0.003 0.000 0.281 930 E C -1.271 175.358 176.600 0.048 0.000 0.910 930 E CA -0.587 55.828 56.400 0.026 0.000 0.770 930 E CB 1.574 31.307 29.700 0.056 0.000 1.225 930 E HN 0.039 8.399 8.360 -0.000 0.000 0.417 931 N N 2.484 121.217 118.700 0.055 0.000 2.353 931 N HA 0.143 4.885 4.740 0.003 0.000 0.248 931 N C -0.625 174.954 175.510 0.113 0.000 1.240 931 N CA 0.611 53.711 53.050 0.082 0.000 0.862 931 N CB 0.382 38.910 38.487 0.069 0.000 1.086 931 N HN 0.481 8.861 8.380 -0.000 0.000 0.453 932 I N 1.332 121.996 120.570 0.156 0.000 2.569 932 I HA 0.211 4.383 4.170 0.003 0.000 0.290 932 I C -0.576 175.630 176.117 0.149 0.000 1.088 932 I CA -0.765 60.632 61.300 0.161 0.000 1.047 932 I CB 1.450 39.584 38.000 0.223 0.000 1.237 932 I HN 0.323 8.533 8.210 -0.000 0.000 0.421 933 N N 7.408 126.172 118.700 0.106 0.000 3.254 933 N HA 0.234 4.976 4.740 0.003 0.000 0.308 933 N C -1.352 174.206 175.510 0.080 0.000 1.281 933 N CA 0.273 53.378 53.050 0.091 0.000 1.212 933 N CB -0.088 38.433 38.487 0.056 0.000 1.478 933 N HN 0.482 8.862 8.380 -0.000 0.000 0.548 934 K N 0.346 120.823 120.400 0.127 0.000 2.532 934 K HA 0.271 4.593 4.320 0.003 0.000 0.265 934 K C -0.615 176.141 176.600 0.261 0.000 0.948 934 K CA -0.830 55.528 56.287 0.119 0.000 0.842 934 K CB 1.260 33.800 32.500 0.068 0.000 1.392 934 K HN 0.015 8.265 8.250 -0.000 0.000 0.436 935 W N 1.695 122.989 121.300 -0.010 0.000 1.777 935 W HA 0.365 5.026 4.660 0.002 0.000 0.376 935 W C 0.086 176.552 176.519 -0.087 0.000 1.628 935 W CA -0.420 56.906 57.345 -0.032 0.000 1.760 935 W CB -0.141 29.338 29.460 0.031 0.000 1.367 935 W HN 0.279 8.459 8.180 -0.000 0.000 0.722 936 L N 0.937 122.229 121.223 0.114 0.000 2.464 936 L HA 0.407 4.749 4.340 0.003 0.000 0.266 936 L C -0.087 176.653 176.870 -0.217 0.000 0.965 936 L CA -0.843 53.828 54.840 -0.283 0.000 0.833 936 L CB 1.902 43.593 42.059 -0.613 0.000 1.296 936 L HN 0.337 8.567 8.230 -0.000 0.000 0.405 937 T N -1.279 112.946 114.554 -0.548 0.000 2.895 937 T HA 0.837 5.189 4.350 0.003 0.000 0.283 937 T C -0.643 173.559 174.700 -0.831 0.000 1.014 937 T CA -0.566 61.240 62.100 -0.490 0.000 1.037 937 T CB 1.669 70.234 68.868 -0.504 0.000 1.006 937 T HN 0.215 8.455 8.240 -0.000 0.000 0.468 938 F N -0.530 119.347 119.950 -0.122 0.000 2.685 938 F HA 0.645 5.174 4.527 0.002 0.000 0.315 938 F C 0.976 176.745 175.800 -0.052 0.000 1.126 938 F CA -1.082 56.879 58.000 -0.065 0.000 0.950 938 F CB 2.276 41.372 39.000 0.161 0.000 1.360 938 F HN 0.631 8.931 8.300 -0.000 0.000 0.469 939 S N -0.860 114.926 115.700 0.145 0.000 2.784 939 S HA 0.229 4.701 4.470 0.003 0.000 0.266 939 S C -0.824 173.816 174.600 0.066 0.000 1.079 939 S CA -0.010 58.224 58.200 0.056 0.000 0.989 939 S CB 1.122 64.310 63.200 -0.020 0.000 0.926 939 S HN 0.610 8.920 8.310 -0.000 0.000 0.497 940 E N -0.503 119.695 120.200 -0.002 0.000 2.388 940 E HA 0.570 4.922 4.350 0.003 0.000 0.282 940 E C -2.284 174.198 176.600 -0.196 0.000 1.026 940 E CA -0.398 56.016 56.400 0.023 0.000 0.820 940 E CB 1.028 30.739 29.700 0.017 0.000 1.226 940 E HN 0.079 8.439 8.360 -0.000 0.000 0.432 941 F N 1.611 121.631 119.950 0.117 0.000 2.585 941 F HA 0.852 5.380 4.527 0.002 0.000 0.319 941 F C -0.187 175.775 175.800 0.269 0.000 1.165 941 F CA -0.466 57.642 58.000 0.179 0.000 0.949 941 F CB 2.320 41.228 39.000 -0.154 0.000 1.218 941 F HN 0.509 8.809 8.300 -0.000 0.000 0.453 942 A N 3.597 126.755 122.820 0.563 0.000 2.587 942 A HA 0.933 5.254 4.320 0.003 0.000 0.293 942 A C -1.219 176.549 177.584 0.307 0.000 1.087 942 A CA -0.731 51.508 52.037 0.336 0.000 0.692 942 A CB 1.592 20.701 19.000 0.183 0.000 1.291 942 A HN 0.801 8.951 8.150 -0.000 0.000 0.407 943 I N -1.585 119.107 120.570 0.203 0.000 2.910 943 I HA 0.918 5.090 4.170 0.003 0.000 0.310 943 I C -1.067 175.081 176.117 0.052 0.000 1.043 943 I CA -1.245 60.132 61.300 0.129 0.000 1.053 943 I CB 2.153 40.256 38.000 0.171 0.000 1.242 943 I HN 0.271 8.481 8.210 -0.000 0.000 0.452 944 V N 2.510 122.427 119.914 0.006 0.000 2.531 944 V HA 0.564 4.686 4.120 0.003 0.000 0.301 944 V C -0.115 175.984 176.094 0.009 0.000 1.034 944 V CA -0.137 62.153 62.300 -0.017 0.000 0.865 944 V CB 1.378 33.151 31.823 -0.084 0.000 0.995 944 V HN 0.922 9.112 8.190 -0.000 0.000 0.424 945 S N 0.000 115.712 115.700 0.019 0.000 2.498 945 S HA 0.000 4.472 4.470 0.003 0.000 0.327 945 S CA 0.000 58.217 58.200 0.028 0.000 1.107 945 S CB 0.000 63.221 63.200 0.036 0.000 0.593 945 S HN 0.000 8.310 8.310 -0.000 0.000 0.517