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 2ayz_1_A DATA FIRST_RESID 817 DATA SEQUENCE KAVSDNDDMM ILVVDDHPIN RRLLADQLGS LGYQCKTAND GVDALNVLSK DATA SEQUENCE NHIDIVLSDV NMPNMDGYRL TQRIRQLGLT LPVIGVTANA LAEEKQRCLE DATA SEQUENCE SGMDSCLSKP VTLDVIKQTL TLYAERVRKS RDS 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 817 K HA 0.000 4.322 4.320 0.004 0.000 0.191 817 K C 0.000 176.603 176.600 0.005 0.000 0.988 817 K CA 0.000 56.289 56.287 0.004 0.000 0.838 817 K CB 0.000 32.502 32.500 0.004 0.000 1.064 818 A N 0.053 122.877 122.820 0.005 0.000 2.438 818 A HA 0.703 5.026 4.320 0.006 0.000 0.301 818 A C -2.140 175.448 177.584 0.007 0.000 1.101 818 A CA -0.894 51.147 52.037 0.006 0.000 0.621 818 A CB 1.150 20.153 19.000 0.006 0.000 1.350 818 A HN -0.030 8.123 8.150 0.005 0.000 0.496 819 V N -0.869 119.050 119.914 0.008 0.000 2.914 819 V HA 0.569 4.695 4.120 0.009 0.000 0.314 819 V C -1.499 174.601 176.094 0.010 0.000 1.084 819 V CA -0.942 61.364 62.300 0.009 0.000 0.963 819 V CB 2.492 34.322 31.823 0.010 0.000 1.025 819 V HN 0.440 8.635 8.190 0.008 0.000 0.432 820 S N 2.589 118.295 115.700 0.011 0.000 2.422 820 S HA 0.245 4.723 4.470 0.013 0.000 0.226 820 S C -1.190 173.420 174.600 0.015 0.000 1.242 820 S CA -0.718 57.489 58.200 0.013 0.000 1.231 820 S CB -0.213 62.994 63.200 0.011 0.000 1.067 820 S HN 0.105 8.421 8.310 0.011 0.000 0.462 821 D N -0.520 119.890 120.400 0.017 0.000 2.382 821 D HA 0.026 4.678 4.640 0.021 0.000 0.245 821 D C -0.130 176.184 176.300 0.024 0.000 1.120 821 D CA 0.364 54.376 54.000 0.021 0.000 0.890 821 D CB 0.800 41.613 40.800 0.022 0.000 1.201 821 D HN -0.483 7.897 8.370 0.016 0.000 0.433 822 N N 0.553 119.269 118.700 0.026 0.000 2.036 822 N HA -0.112 4.648 4.740 0.033 0.000 0.228 822 N C -0.579 174.951 175.510 0.033 0.000 1.368 822 N CA 0.392 53.460 53.050 0.030 0.000 0.846 822 N CB 0.770 39.273 38.487 0.026 0.000 1.145 822 N HN 0.220 8.616 8.380 0.026 0.000 0.502 823 D N -1.966 118.456 120.400 0.037 0.000 2.884 823 D HA -0.396 4.285 4.640 0.068 0.000 0.186 823 D C 0.248 176.567 176.300 0.032 0.000 1.520 823 D CA 2.339 56.370 54.000 0.052 0.000 1.997 823 D CB -0.831 40.005 40.800 0.059 0.000 1.362 823 D HN 0.120 8.512 8.370 0.036 0.000 0.474 824 D N -0.925 119.473 120.400 -0.004 0.000 3.671 824 D HA -0.360 4.249 4.640 -0.051 0.000 0.204 824 D C -0.582 175.649 176.300 -0.114 0.000 1.267 824 D CA 2.274 56.245 54.000 -0.048 0.000 2.305 824 D CB -0.505 40.277 40.800 -0.030 0.000 1.237 824 D HN -0.039 8.215 8.370 0.004 0.119 0.443 825 M N 1.792 121.295 119.600 -0.161 0.000 2.365 825 M HA 0.153 4.457 4.480 -0.294 0.000 0.350 825 M C -1.254 174.910 176.300 -0.228 0.000 1.274 825 M CA -0.581 54.514 55.300 -0.341 0.000 1.252 825 M CB -0.019 32.045 32.600 -0.892 0.000 1.297 825 M HN -0.274 7.871 8.290 -0.089 0.091 0.438 826 M N 5.637 125.153 119.600 -0.141 0.000 2.135 826 M HA 0.088 4.561 4.480 -0.011 0.000 0.345 826 M C -2.312 173.955 176.300 -0.055 0.000 1.340 826 M CA 0.026 55.296 55.300 -0.051 0.000 1.162 826 M CB 0.581 33.183 32.600 0.003 0.000 1.570 826 M HN 0.058 8.251 8.290 -0.161 0.000 0.454 827 I N 5.036 125.594 120.570 -0.021 0.000 2.460 827 I HA 0.397 4.645 4.170 -0.042 -0.103 0.298 827 I C -2.064 174.060 176.117 0.010 0.000 0.989 827 I CA -3.139 58.154 61.300 -0.012 0.000 1.173 827 I CB 1.599 39.618 38.000 0.031 0.000 1.338 827 I HN 0.789 9.008 8.210 0.015 0.000 0.456 828 L N 7.288 128.509 121.223 -0.004 0.000 2.265 828 L HA 0.391 4.853 4.340 0.011 -0.115 0.289 828 L C -2.327 174.542 176.870 -0.002 0.000 1.033 828 L CA -1.252 53.588 54.840 0.001 0.000 0.814 828 L CB 1.801 43.856 42.059 -0.006 0.000 1.203 828 L HN 0.670 8.888 8.230 -0.020 0.000 0.423 829 V N 9.070 128.989 119.914 0.008 0.000 2.311 829 V HA 0.496 4.722 4.120 0.001 -0.106 0.275 829 V C -2.382 173.715 176.094 0.006 0.000 1.022 829 V CA -2.023 60.282 62.300 0.008 0.000 0.830 829 V CB 1.286 33.120 31.823 0.018 0.000 1.012 829 V HN 0.848 8.938 8.190 0.014 0.108 0.452 830 V N 9.021 128.935 119.914 -0.000 0.000 2.555 830 V HA 0.496 4.797 4.120 0.006 -0.178 0.302 830 V C -1.762 174.333 176.094 0.001 0.000 1.038 830 V CA -1.278 61.022 62.300 0.001 0.000 0.887 830 V CB 2.783 34.603 31.823 -0.005 0.000 0.991 830 V HN 1.046 9.232 8.190 -0.006 0.000 0.434 831 D N 4.357 124.763 120.400 0.009 0.000 2.753 831 D HA 0.554 5.376 4.640 -0.004 -0.185 0.224 831 D C -0.860 175.453 176.300 0.022 0.000 1.213 831 D CA -0.991 53.016 54.000 0.012 0.000 0.833 831 D CB 4.473 45.291 40.800 0.031 0.000 1.607 831 D HN -0.114 8.264 8.370 0.013 0.000 0.463 832 D N 1.402 121.804 120.400 0.003 0.000 2.339 832 D HA 0.027 4.688 4.640 0.035 0.000 0.217 832 D C -0.120 176.260 176.300 0.134 0.000 1.050 832 D CA -0.096 53.916 54.000 0.021 0.000 0.856 832 D CB 0.766 41.542 40.800 -0.041 0.000 0.922 832 D HN -0.142 8.208 8.370 -0.033 0.000 0.518 833 H N 0.755 119.828 119.070 0.004 0.000 2.505 833 H HA 0.418 4.976 4.556 0.003 0.000 0.338 833 H C -1.756 173.574 175.328 0.003 0.000 1.057 833 H CA -3.357 52.693 56.048 0.003 0.000 1.202 833 H CB 2.024 31.788 29.762 0.003 0.000 1.466 833 H HN 0.000 8.702 8.280 0.120 -0.349 0.499 834 P HA -0.233 4.211 4.420 0.039 0.000 0.216 834 P C 0.627 177.941 177.300 0.023 0.000 1.150 834 P CA 2.769 65.888 63.100 0.033 0.000 0.837 834 P CB 0.290 31.991 31.700 0.001 0.000 0.786 835 I N -4.035 116.537 120.570 0.003 0.000 2.353 835 I HA -0.342 3.827 4.170 -0.001 0.000 0.248 835 I C 1.597 177.734 176.117 0.033 0.000 1.119 835 I CA 2.841 64.142 61.300 0.002 0.000 1.417 835 I CB -0.757 37.225 38.000 -0.031 0.000 1.078 835 I HN 0.215 8.393 8.210 -0.030 0.014 0.421 836 N N -0.748 117.998 118.700 0.076 0.000 2.171 836 N HA -0.277 4.499 4.740 0.059 0.000 0.184 836 N C 1.672 177.214 175.510 0.053 0.000 1.021 836 N CA 3.319 56.416 53.050 0.078 0.000 0.854 836 N CB -0.163 38.396 38.487 0.121 0.000 0.994 836 N HN -0.056 8.390 8.380 0.110 0.000 0.426 837 R N 0.512 121.046 120.500 0.057 0.000 2.083 837 R HA -0.416 3.944 4.340 0.033 0.000 0.237 837 R C 1.996 178.312 176.300 0.027 0.000 1.137 837 R CA 3.566 59.689 56.100 0.038 0.000 0.951 837 R CB -0.048 30.276 30.300 0.038 0.000 0.851 837 R HN 0.467 8.673 8.270 0.079 0.111 0.434 838 R N -1.164 119.350 120.500 0.024 0.000 2.094 838 R HA -0.263 4.085 4.340 0.015 0.000 0.239 838 R C 2.402 178.711 176.300 0.015 0.000 1.137 838 R CA 2.937 59.047 56.100 0.016 0.000 0.943 838 R CB -0.547 29.759 30.300 0.011 0.000 0.850 838 R HN -0.357 7.930 8.270 0.027 0.000 0.433 839 L N -1.636 119.597 121.223 0.017 0.000 2.156 839 L HA -0.164 4.182 4.340 0.009 0.000 0.208 839 L C 2.110 178.988 176.870 0.013 0.000 1.095 839 L CA 3.178 58.027 54.840 0.013 0.000 0.770 839 L CB 0.018 42.087 42.059 0.015 0.000 0.914 839 L HN -0.543 7.700 8.230 0.021 0.000 0.439 840 L N 0.255 121.488 121.223 0.018 0.000 2.056 840 L HA -0.232 4.116 4.340 0.014 0.000 0.207 840 L C 1.405 178.284 176.870 0.017 0.000 1.078 840 L CA 2.776 57.626 54.840 0.016 0.000 0.749 840 L CB -0.525 41.544 42.059 0.018 0.000 0.901 840 L HN 0.310 8.553 8.230 0.022 0.000 0.433 841 A N -1.640 121.191 122.820 0.018 0.000 1.929 841 A HA -0.323 4.011 4.320 0.024 0.000 0.216 841 A C 1.952 179.544 177.584 0.014 0.000 1.176 841 A CA 3.230 55.278 52.037 0.019 0.000 0.628 841 A CB -0.974 18.037 19.000 0.019 0.000 0.816 841 A HN 0.219 8.380 8.150 0.018 0.000 0.444 842 D N -1.341 119.065 120.400 0.009 0.000 2.097 842 D HA -0.301 4.341 4.640 0.003 0.000 0.195 842 D C 2.266 178.564 176.300 -0.003 0.000 0.989 842 D CA 3.316 57.318 54.000 0.003 0.000 0.827 842 D CB -0.185 40.616 40.800 0.003 0.000 0.966 842 D HN -0.087 8.216 8.370 0.011 0.074 0.456 843 Q N -0.727 119.071 119.800 -0.002 0.000 2.084 843 Q HA -0.243 4.087 4.340 -0.017 0.000 0.202 843 Q C 2.791 178.778 176.000 -0.022 0.000 0.978 843 Q CA 2.506 58.303 55.803 -0.011 0.000 0.844 843 Q CB -0.238 28.498 28.738 -0.004 0.000 0.898 843 Q HN -0.178 8.094 8.270 0.003 0.000 0.426 844 L N -0.799 120.423 121.223 -0.002 0.000 2.083 844 L HA -0.264 4.074 4.340 -0.004 0.000 0.209 844 L C 1.786 178.649 176.870 -0.011 0.000 1.083 844 L CA 2.633 57.478 54.840 0.009 0.000 0.752 844 L CB -0.495 41.596 42.059 0.053 0.000 0.899 844 L HN -0.316 7.919 8.230 0.008 0.000 0.433 845 G N -2.750 106.048 108.800 -0.004 0.000 2.418 845 G HA2 -0.333 3.632 3.960 0.009 0.000 0.217 845 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 845 G C 1.441 176.320 174.900 -0.035 0.000 1.158 845 G CA 2.297 47.393 45.100 -0.007 0.000 0.771 845 G HN 0.141 8.335 8.290 0.002 0.097 0.545 846 S N 0.112 115.784 115.700 -0.046 0.000 2.489 846 S HA -0.073 4.368 4.470 -0.048 0.000 0.228 846 S C 1.213 175.748 174.600 -0.109 0.000 0.995 846 S CA 2.290 60.454 58.200 -0.060 0.000 0.934 846 S CB -0.377 62.796 63.200 -0.044 0.000 0.771 846 S HN -0.598 7.690 8.310 -0.036 0.000 0.522 847 L N -0.778 120.348 121.223 -0.161 0.000 2.141 847 L HA -0.107 4.069 4.340 -0.272 0.000 0.209 847 L C 0.805 177.422 176.870 -0.423 0.000 1.094 847 L CA 1.714 56.359 54.840 -0.325 0.000 0.763 847 L CB 0.461 42.264 42.059 -0.427 0.000 0.908 847 L HN -0.391 7.636 8.230 -0.123 0.130 0.437 848 G N -3.366 105.282 108.800 -0.252 0.000 2.135 848 G HA2 -0.348 3.657 3.960 -0.044 0.000 0.183 848 G HA3 -0.348 3.534 3.960 -0.130 0.000 0.183 848 G C -0.763 174.171 174.900 0.055 0.000 1.004 848 G CA -0.308 44.722 45.100 -0.118 0.000 0.677 848 G HN -0.539 7.535 8.290 -0.168 0.115 0.512 849 Y N -1.699 118.605 120.300 0.007 0.000 2.487 849 Y HA 0.261 4.936 4.550 0.007 -0.121 0.337 849 Y C -0.637 175.268 175.900 0.009 0.000 1.076 849 Y CA -3.581 54.523 58.100 0.007 0.000 1.115 849 Y CB 2.064 40.528 38.460 0.006 0.000 1.235 849 Y HN -0.597 7.675 8.280 -0.014 0.000 0.468 850 Q N 2.027 121.932 119.800 0.175 0.000 2.255 850 Q HA -0.040 4.352 4.340 0.087 0.000 0.280 850 Q C -1.333 174.719 176.000 0.087 0.000 1.068 850 Q CA 1.098 56.959 55.803 0.097 0.000 0.911 850 Q CB 0.622 29.399 28.738 0.065 0.000 1.157 850 Q HN 0.255 8.854 8.270 0.157 -0.236 0.380 851 C N 6.924 126.265 119.300 0.068 0.000 2.239 851 C HA 0.464 5.063 4.460 0.059 -0.104 0.323 851 C C -0.519 174.494 174.990 0.038 0.000 1.205 851 C CA -2.932 56.118 59.018 0.053 0.000 1.584 851 C CB -1.202 26.566 27.740 0.046 0.000 2.201 851 C HN 0.326 8.593 8.230 0.061 0.000 0.475 852 K N 7.073 127.492 120.400 0.033 0.000 2.264 852 K HA 0.244 4.578 4.320 0.023 0.000 0.277 852 K C -0.991 175.620 176.600 0.019 0.000 1.067 852 K CA -1.655 54.647 56.287 0.024 0.000 0.900 852 K CB 0.501 33.016 32.500 0.024 0.000 1.124 852 K HN 0.545 8.816 8.250 0.034 0.000 0.469 853 T N 4.288 118.852 114.554 0.017 0.000 2.845 853 T HA 0.778 5.359 4.350 0.015 -0.222 0.288 853 T C -0.600 174.107 174.700 0.012 0.000 0.980 853 T CA -1.013 61.096 62.100 0.015 0.000 1.071 853 T CB 0.735 69.612 68.868 0.015 0.000 0.941 853 T HN 0.215 8.465 8.240 0.017 0.000 0.487 854 A N 4.731 127.558 122.820 0.011 0.000 2.569 854 A HA 0.227 4.600 4.320 0.009 -0.049 0.290 854 A C -2.688 174.903 177.584 0.011 0.000 1.136 854 A CA -1.017 51.025 52.037 0.009 0.000 0.710 854 A CB 3.880 22.883 19.000 0.005 0.000 1.303 854 A HN 0.643 8.800 8.150 0.012 0.000 0.413 855 N N 0.361 119.068 118.700 0.011 0.000 2.726 855 N HA 0.330 5.293 4.740 0.017 -0.213 0.253 855 N C -2.233 173.285 175.510 0.012 0.000 1.530 855 N CA 0.248 53.307 53.050 0.015 0.000 0.772 855 N CB 1.646 40.145 38.487 0.019 0.000 1.220 855 N HN 0.133 8.874 8.380 0.009 -0.356 0.508 856 D N 0.066 120.471 120.400 0.008 0.000 3.148 856 D HA -0.000 4.644 4.640 0.007 0.000 0.288 856 D C -0.783 175.518 176.300 0.001 0.000 1.079 856 D CA -0.129 53.874 54.000 0.006 0.000 0.719 856 D CB 1.976 42.780 40.800 0.007 0.000 1.413 856 D HN -0.407 7.967 8.370 0.005 0.000 0.466 857 G N -0.742 108.059 108.800 0.002 0.000 2.402 857 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.216 857 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 857 G C 1.099 175.995 174.900 -0.007 0.000 1.162 857 G CA 1.761 46.859 45.100 -0.002 0.000 0.777 857 G HN 0.356 8.649 8.290 0.006 0.000 0.539 858 V N -2.936 116.975 119.914 -0.004 0.000 2.515 858 V HA -0.379 3.733 4.120 -0.013 0.000 0.250 858 V C 0.819 176.910 176.094 -0.006 0.000 1.058 858 V CA 2.608 64.903 62.300 -0.008 0.000 1.064 858 V CB -0.740 31.080 31.823 -0.005 0.000 0.675 858 V HN -0.249 7.941 8.190 0.000 0.000 0.461 859 D N 0.626 121.025 120.400 -0.003 0.000 2.178 859 D HA -0.203 4.436 4.640 -0.002 0.000 0.201 859 D C 1.625 177.923 176.300 -0.003 0.000 0.980 859 D CA 3.070 57.069 54.000 -0.002 0.000 0.842 859 D CB -0.484 40.317 40.800 0.002 0.000 0.948 859 D HN 0.178 8.434 8.370 -0.001 0.114 0.472 860 A N -0.298 122.518 122.820 -0.006 0.000 1.865 860 A HA -0.335 3.982 4.320 -0.006 0.000 0.217 860 A C 1.739 179.318 177.584 -0.008 0.000 1.191 860 A CA 3.496 55.528 52.037 -0.008 0.000 0.623 860 A CB -0.451 18.542 19.000 -0.013 0.000 0.826 860 A HN -0.607 7.424 8.150 -0.006 0.116 0.444 861 L N -4.840 116.376 121.223 -0.011 0.000 2.217 861 L HA -0.289 4.046 4.340 -0.009 0.000 0.211 861 L C 1.675 178.541 176.870 -0.008 0.000 1.107 861 L CA 2.920 57.753 54.840 -0.011 0.000 0.783 861 L CB -0.832 41.218 42.059 -0.016 0.000 0.919 861 L HN -0.729 7.493 8.230 -0.012 0.000 0.442 862 N N 0.284 118.979 118.700 -0.007 0.000 2.084 862 N HA -0.319 4.417 4.740 -0.007 0.000 0.190 862 N C 2.075 177.582 175.510 -0.005 0.000 1.030 862 N CA 3.221 56.267 53.050 -0.006 0.000 0.849 862 N CB -0.102 38.382 38.487 -0.005 0.000 1.012 862 N HN -0.103 8.173 8.380 -0.007 0.100 0.423 863 V N 0.473 120.385 119.914 -0.003 0.000 2.407 863 V HA -0.499 3.618 4.120 -0.004 0.000 0.248 863 V C 1.478 177.573 176.094 0.001 0.000 1.055 863 V CA 4.428 66.727 62.300 -0.001 0.000 1.049 863 V CB 0.135 31.959 31.823 0.002 0.000 0.662 863 V HN 0.108 8.189 8.190 -0.003 0.107 0.455 864 L N -1.225 120.000 121.223 0.003 0.000 2.141 864 L HA -0.220 4.252 4.340 0.020 -0.120 0.209 864 L C 1.936 178.811 176.870 0.008 0.000 1.094 864 L CA 2.579 57.425 54.840 0.010 0.000 0.763 864 L CB -0.129 41.933 42.059 0.005 0.000 0.908 864 L HN -0.366 7.766 8.230 -0.000 0.098 0.437 865 S N -1.935 113.765 115.700 -0.001 0.000 2.436 865 S HA -0.168 4.302 4.470 -0.001 0.000 0.228 865 S C 1.173 175.767 174.600 -0.011 0.000 1.014 865 S CA 2.852 61.050 58.200 -0.004 0.000 0.950 865 S CB -0.114 63.082 63.200 -0.006 0.000 0.784 865 S HN -0.251 7.926 8.310 -0.003 0.132 0.504 866 K N -0.904 119.487 120.400 -0.014 0.000 2.137 866 K HA 0.018 4.323 4.320 -0.025 0.000 0.202 866 K C -0.102 176.472 176.600 -0.044 0.000 1.052 866 K CA 0.501 56.773 56.287 -0.025 0.000 0.961 866 K CB 0.720 33.207 32.500 -0.021 0.000 0.741 866 K HN -0.477 7.632 8.250 -0.010 0.135 0.452 867 N N -1.811 116.866 118.700 -0.038 0.000 2.416 867 N HA 0.164 4.816 4.740 -0.147 0.000 0.276 867 N C -2.481 173.031 175.510 0.004 0.000 1.261 867 N CA -0.732 52.272 53.050 -0.077 0.000 0.790 867 N CB 2.454 40.898 38.487 -0.071 0.000 1.554 867 N HN -0.282 8.088 8.380 -0.016 0.000 0.481 868 H N -2.092 116.971 119.070 -0.011 0.000 2.610 868 H HA 0.242 4.790 4.556 -0.014 0.000 0.336 868 H C -1.395 173.922 175.328 -0.019 0.000 1.087 868 H CA -1.438 54.601 56.048 -0.014 0.000 1.405 868 H CB 0.418 30.172 29.762 -0.014 0.000 1.460 868 H HN 0.143 8.196 8.280 -0.377 0.000 0.538 869 I N 1.914 122.557 120.570 0.122 0.000 2.828 869 I HA -0.010 4.187 4.170 0.044 0.000 0.302 869 I C -2.031 174.067 176.117 -0.031 0.000 1.101 869 I CA -1.413 59.908 61.300 0.036 0.000 1.031 869 I CB 4.361 42.377 38.000 0.027 0.000 1.231 869 I HN -0.149 8.119 8.210 0.097 0.000 0.427 870 D N 3.682 124.042 120.400 -0.066 0.000 2.468 870 D HA 0.140 4.736 4.640 -0.074 0.000 0.243 870 D C -0.161 176.104 176.300 -0.058 0.000 0.994 870 D CA 1.097 55.049 54.000 -0.079 0.000 0.932 870 D CB 1.846 42.573 40.800 -0.122 0.000 1.078 870 D HN 0.515 8.846 8.370 -0.065 0.000 0.473 871 I N -0.306 120.221 120.570 -0.072 0.000 2.404 871 I HA 0.097 4.214 4.170 -0.090 0.000 0.293 871 I C -1.550 174.517 176.117 -0.082 0.000 0.992 871 I CA -2.627 58.619 61.300 -0.089 0.000 1.149 871 I CB 1.090 39.025 38.000 -0.108 0.000 1.315 871 I HN -0.825 7.338 8.210 -0.079 0.000 0.446 872 V N 7.712 127.568 119.914 -0.097 0.000 2.370 872 V HA 0.057 4.146 4.120 -0.052 0.000 0.279 872 V C -1.722 174.315 176.094 -0.096 0.000 1.029 872 V CA -0.034 62.221 62.300 -0.074 0.000 0.870 872 V CB 0.421 32.210 31.823 -0.056 0.000 0.984 872 V HN 0.004 8.125 8.190 -0.116 0.000 0.451 873 L N 9.176 130.358 121.223 -0.068 0.000 2.366 873 L HA 0.682 5.179 4.340 -0.084 -0.207 0.266 873 L C -1.306 175.541 176.870 -0.038 0.000 1.010 873 L CA -1.314 53.488 54.840 -0.064 0.000 0.879 873 L CB 0.999 43.026 42.059 -0.054 0.000 1.228 873 L HN 0.627 8.828 8.230 -0.048 0.000 0.439 874 S N 2.278 117.956 115.700 -0.037 0.000 2.498 874 S HA 0.320 4.914 4.470 -0.019 -0.136 0.324 874 S C -1.149 173.436 174.600 -0.025 0.000 1.071 874 S CA -1.798 56.387 58.200 -0.025 0.000 1.113 874 S CB 1.025 64.213 63.200 -0.021 0.000 0.976 874 S HN 0.104 8.386 8.310 -0.045 0.000 0.462 875 D N 6.260 126.646 120.400 -0.024 0.000 2.317 875 D HA 0.445 5.233 4.640 -0.032 -0.166 0.234 875 D C -1.364 174.908 176.300 -0.047 0.000 1.112 875 D CA -0.616 53.365 54.000 -0.032 0.000 0.840 875 D CB 1.873 42.656 40.800 -0.028 0.000 1.078 875 D HN 0.469 8.712 8.370 -0.018 0.117 0.486 876 V N 4.692 124.575 119.914 -0.052 0.000 2.444 876 V HA 0.213 4.286 4.120 -0.079 0.000 0.294 876 V C -2.021 174.019 176.094 -0.091 0.000 1.022 876 V CA -0.992 61.270 62.300 -0.064 0.000 0.850 876 V CB 1.878 33.685 31.823 -0.027 0.000 0.992 876 V HN 0.442 8.607 8.190 -0.041 0.000 0.426 877 N N 5.261 123.866 118.700 -0.159 0.000 2.197 877 N HA 0.101 4.898 4.740 -0.113 -0.124 0.201 877 N C -0.117 175.323 175.510 -0.116 0.000 1.148 877 N CA 0.146 53.093 53.050 -0.172 0.000 0.883 877 N CB 2.069 40.356 38.487 -0.333 0.000 1.012 877 N HN 0.696 9.509 8.380 -0.196 -0.550 0.507 878 M N 1.635 121.181 119.600 -0.089 0.000 2.080 878 M HA 0.357 4.817 4.480 -0.033 0.000 0.350 878 M C -1.623 174.663 176.300 -0.023 0.000 1.143 878 M CA -3.259 52.017 55.300 -0.041 0.000 1.064 878 M CB 1.221 33.808 32.600 -0.022 0.000 1.429 878 M HN -0.631 7.667 8.290 -0.096 -0.065 0.418 879 P HA 0.315 4.722 4.420 -0.023 0.000 0.220 879 P C -1.440 175.845 177.300 -0.025 0.000 1.778 879 P CA -0.521 62.563 63.100 -0.026 0.000 0.912 879 P CB -1.678 30.003 31.700 -0.032 0.000 1.861 880 N N -1.103 117.590 118.700 -0.012 0.000 2.210 880 N HA -0.045 4.686 4.740 -0.015 0.000 0.203 880 N C -0.104 175.407 175.510 0.002 0.000 1.175 880 N CA 0.469 53.515 53.050 -0.007 0.000 0.894 880 N CB 1.530 40.018 38.487 0.001 0.000 1.041 880 N HN 0.089 8.374 8.380 -0.006 0.092 0.506 881 M N -1.533 118.077 119.600 0.016 0.000 1.596 881 M HA 0.105 4.609 4.480 0.041 0.000 0.175 881 M C -1.042 175.313 176.300 0.092 0.000 1.277 881 M CA 1.453 56.779 55.300 0.043 0.000 0.790 881 M CB 1.416 34.038 32.600 0.037 0.000 1.619 881 M HN -0.447 7.851 8.290 0.013 0.000 0.610 882 D N -1.013 119.435 120.400 0.080 0.000 2.602 882 D HA 0.252 5.013 4.640 0.202 0.000 0.228 882 D C -0.341 176.027 176.300 0.113 0.000 1.202 882 D CA -1.316 52.755 54.000 0.119 0.000 1.084 882 D CB 2.315 43.154 40.800 0.065 0.000 1.204 882 D HN -0.240 8.159 8.370 0.048 0.000 0.629 883 G N -1.523 107.331 108.800 0.090 0.000 2.198 883 G HA2 -0.371 3.618 3.960 0.047 0.000 0.257 883 G HA3 -0.371 3.622 3.960 0.055 0.000 0.257 883 G C -1.707 173.291 174.900 0.164 0.000 1.042 883 G CA 1.040 46.188 45.100 0.080 0.000 0.791 883 G HN 0.460 8.789 8.290 0.065 0.000 0.502 884 Y N -2.237 118.056 120.300 -0.012 0.000 2.747 884 Y HA 0.017 4.562 4.550 -0.008 0.000 0.112 884 Y C -0.845 175.051 175.900 -0.007 0.000 0.976 884 Y CA 0.611 58.706 58.100 -0.009 0.000 1.856 884 Y CB 0.270 38.726 38.460 -0.008 0.000 1.206 884 Y HN -0.506 8.070 8.280 0.123 -0.222 0.203 885 R N 2.662 122.948 120.500 -0.356 0.000 2.152 885 R HA -0.147 3.950 4.340 -0.883 -0.288 0.232 885 R C 1.766 177.934 176.300 -0.220 0.000 1.117 885 R CA 2.639 58.442 56.100 -0.495 0.000 0.981 885 R CB -0.174 29.998 30.300 -0.213 0.000 0.870 885 R HN -0.052 8.325 8.270 0.118 -0.037 0.451 886 L N -5.474 115.687 121.223 -0.103 0.000 2.275 886 L HA -0.021 4.284 4.340 -0.058 0.000 0.215 886 L C 1.790 178.618 176.870 -0.070 0.000 1.119 886 L CA 2.860 57.663 54.840 -0.061 0.000 0.790 886 L CB -2.639 39.405 42.059 -0.025 0.000 0.919 886 L HN 0.310 8.797 8.230 -0.060 -0.292 0.443 887 T N 0.835 115.335 114.554 -0.090 0.000 3.035 887 T HA -0.120 4.198 4.350 -0.052 0.000 0.259 887 T C 1.535 176.177 174.700 -0.096 0.000 1.078 887 T CA 3.812 65.867 62.100 -0.075 0.000 1.132 887 T CB -0.170 68.665 68.868 -0.055 0.000 0.900 887 T HN -0.127 7.872 8.240 -0.115 0.172 0.480 888 Q N 3.365 123.071 119.800 -0.157 0.000 2.050 888 Q HA -0.244 4.256 4.340 -0.122 -0.233 0.202 888 Q C 2.180 178.122 176.000 -0.096 0.000 0.980 888 Q CA 3.059 58.773 55.803 -0.148 0.000 0.840 888 Q CB -0.416 28.186 28.738 -0.226 0.000 0.898 888 Q HN -0.628 7.398 8.270 -0.217 0.115 0.424 889 R N -1.314 119.132 120.500 -0.089 0.000 2.120 889 R HA -0.237 4.071 4.340 -0.054 0.000 0.234 889 R C 2.706 178.980 176.300 -0.043 0.000 1.123 889 R CA 2.586 58.652 56.100 -0.058 0.000 0.975 889 R CB -0.370 29.900 30.300 -0.050 0.000 0.866 889 R HN -0.044 8.160 8.270 -0.109 0.000 0.446 890 I N -1.336 119.208 120.570 -0.044 0.000 2.252 890 I HA -0.412 3.743 4.170 -0.025 0.000 0.245 890 I C 1.169 177.270 176.117 -0.027 0.000 1.102 890 I CA 4.406 65.687 61.300 -0.031 0.000 1.385 890 I CB -0.035 37.947 38.000 -0.030 0.000 1.064 890 I HN -0.309 7.768 8.210 -0.054 0.100 0.414 891 R N -1.035 119.445 120.500 -0.034 0.000 2.189 891 R HA -0.273 4.055 4.340 -0.020 0.000 0.218 891 R C 2.562 178.847 176.300 -0.025 0.000 1.074 891 R CA 2.647 58.731 56.100 -0.027 0.000 0.991 891 R CB -0.772 29.510 30.300 -0.031 0.000 0.883 891 R HN -0.407 7.837 8.270 -0.044 0.000 0.457 892 Q N -1.510 118.272 119.800 -0.031 0.000 2.123 892 Q HA -0.157 4.169 4.340 -0.023 0.000 0.199 892 Q C 2.121 178.110 176.000 -0.019 0.000 0.966 892 Q CA 1.689 57.476 55.803 -0.026 0.000 0.845 892 Q CB -0.347 28.372 28.738 -0.031 0.000 0.907 892 Q HN -0.176 7.943 8.270 -0.038 0.129 0.439 893 L N -2.699 118.512 121.223 -0.019 0.000 2.156 893 L HA -0.115 4.218 4.340 -0.012 0.000 0.208 893 L C 0.295 177.159 176.870 -0.010 0.000 1.095 893 L CA 1.001 55.833 54.840 -0.013 0.000 0.770 893 L CB 1.237 43.288 42.059 -0.013 0.000 0.914 893 L HN -0.419 7.713 8.230 -0.022 0.085 0.439 894 G N -1.795 106.998 108.800 -0.011 0.000 2.788 894 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.301 894 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.301 894 G C -1.644 173.253 174.900 -0.005 0.000 1.000 894 G CA -0.526 44.570 45.100 -0.007 0.000 1.267 894 G HN -0.488 7.686 8.290 -0.014 0.108 0.578 895 L N -2.633 118.587 121.223 -0.006 0.000 2.361 895 L HA 0.420 4.758 4.340 -0.003 0.000 0.278 895 L C -0.250 176.621 176.870 0.002 0.000 1.113 895 L CA 0.123 54.961 54.840 -0.003 0.000 0.849 895 L CB 0.026 42.083 42.059 -0.004 0.000 1.155 895 L HN -0.047 8.178 8.230 -0.008 0.000 0.452 896 T N 1.558 116.114 114.554 0.003 0.000 3.228 896 T HA 0.111 4.464 4.350 0.005 0.000 0.278 896 T C -1.384 173.320 174.700 0.007 0.000 1.014 896 T CA -0.496 61.606 62.100 0.004 0.000 0.904 896 T CB 0.065 68.935 68.868 0.002 0.000 1.110 896 T HN 0.421 8.662 8.240 0.002 0.000 0.541 897 L N -4.558 116.671 121.223 0.010 0.000 2.540 897 L HA 0.544 4.898 4.340 0.024 0.000 0.256 897 L C -2.705 174.180 176.870 0.025 0.000 1.001 897 L CA -3.509 51.340 54.840 0.016 0.000 0.843 897 L CB 1.883 43.942 42.059 0.001 0.000 1.436 897 L HN -0.838 7.312 8.230 0.008 0.085 0.410 898 P HA 0.046 4.514 4.420 0.081 0.000 0.276 898 P C -1.698 175.584 177.300 -0.030 0.000 1.243 898 P CA -0.467 62.672 63.100 0.064 0.000 0.768 898 P CB 0.453 32.282 31.700 0.215 0.000 0.856 899 V N 4.067 123.967 119.914 -0.023 0.000 2.318 899 V HA 0.085 4.163 4.120 -0.069 0.000 0.271 899 V C -0.803 175.250 176.094 -0.069 0.000 1.030 899 V CA -0.506 61.764 62.300 -0.050 0.000 0.844 899 V CB -0.287 31.519 31.823 -0.028 0.000 1.015 899 V HN -0.396 7.799 8.190 0.008 0.000 0.460 900 I N 7.558 128.049 120.570 -0.130 0.000 2.291 900 I HA 0.107 4.346 4.170 -0.094 -0.126 0.292 900 I C -0.730 175.342 176.117 -0.076 0.000 1.064 900 I CA -0.781 60.438 61.300 -0.135 0.000 1.269 900 I CB -0.359 37.488 38.000 -0.256 0.000 1.418 900 I HN 0.700 8.817 8.210 -0.153 0.000 0.485 901 G N 7.723 116.500 108.800 -0.040 0.000 2.530 901 G HA2 0.248 4.304 3.960 -0.028 0.000 0.313 901 G HA3 0.248 4.202 3.960 -0.010 0.000 0.313 901 G C -0.995 173.893 174.900 -0.019 0.000 0.971 901 G CA -1.064 44.022 45.100 -0.023 0.000 1.237 901 G HN 0.757 8.935 8.290 -0.028 0.095 0.446 902 V N 6.328 126.227 119.914 -0.026 0.000 2.508 902 V HA 0.178 4.481 4.120 -0.017 -0.193 0.281 902 V C -0.789 175.292 176.094 -0.021 0.000 1.041 902 V CA -0.067 62.220 62.300 -0.022 0.000 1.016 902 V CB -0.548 31.260 31.823 -0.024 0.000 0.984 902 V HN -0.355 7.815 8.190 -0.032 0.000 0.478 903 T N 3.006 117.550 114.554 -0.018 0.000 2.883 903 T HA 0.808 5.346 4.350 -0.030 -0.206 0.301 903 T C -2.029 172.656 174.700 -0.025 0.000 1.158 903 T CA -2.371 59.717 62.100 -0.021 0.000 1.007 903 T CB 3.667 72.531 68.868 -0.007 0.000 1.186 903 T HN 0.626 8.736 8.240 -0.013 0.122 0.499 904 A N 0.987 123.786 122.820 -0.035 0.000 2.569 904 A HA 0.163 4.471 4.320 -0.020 0.000 0.282 904 A C -1.073 176.494 177.584 -0.028 0.000 1.165 904 A CA -0.346 51.672 52.037 -0.032 0.000 0.747 904 A CB 1.925 20.898 19.000 -0.046 0.000 1.215 904 A HN -0.180 7.945 8.150 -0.041 0.000 0.431 905 N N 3.760 122.450 118.700 -0.017 0.000 2.708 905 N HA -0.422 4.341 4.740 -0.012 -0.030 0.255 905 N C -1.734 173.764 175.510 -0.020 0.000 1.046 905 N CA 0.778 53.819 53.050 -0.015 0.000 0.715 905 N CB -1.825 36.655 38.487 -0.012 0.000 0.895 905 N HN 0.080 8.574 8.380 -0.013 -0.122 0.545 906 A N -2.605 120.203 122.820 -0.020 0.000 2.988 906 A HA 0.134 4.437 4.320 -0.029 0.000 0.288 906 A C -0.143 177.422 177.584 -0.032 0.000 1.385 906 A CA -1.288 50.734 52.037 -0.025 0.000 1.001 906 A CB 0.376 19.366 19.000 -0.017 0.000 1.071 906 A HN -0.480 7.916 8.150 -0.016 -0.255 0.608 907 L N -2.290 118.916 121.223 -0.028 0.000 3.519 907 L HA -0.485 3.841 4.340 -0.024 0.000 0.056 907 L C -1.084 175.772 176.870 -0.023 0.000 4.396 907 L CA 2.733 57.555 54.840 -0.029 0.000 0.548 907 L CB -0.650 41.382 42.059 -0.045 0.000 3.530 907 L HN -0.457 7.659 8.230 -0.023 0.100 0.816 908 A N -1.852 120.953 122.820 -0.025 0.000 3.127 908 A HA 0.419 4.735 4.320 -0.007 0.000 0.319 908 A C -0.532 177.052 177.584 -0.001 0.000 1.104 908 A CA -0.476 51.554 52.037 -0.012 0.000 0.802 908 A CB 0.659 19.651 19.000 -0.014 0.000 1.193 908 A HN -0.273 7.809 8.150 -0.037 0.046 0.479 909 E N 2.988 123.191 120.200 0.005 0.000 2.058 909 E HA -0.447 3.918 4.350 0.025 0.000 0.194 909 E C 1.757 178.377 176.600 0.034 0.000 0.997 909 E CA 4.113 60.525 56.400 0.020 0.000 0.801 909 E CB -0.393 29.314 29.700 0.013 0.000 0.746 909 E HN 0.480 8.840 8.360 0.001 0.000 0.450 910 E N -1.262 118.953 120.200 0.026 0.000 2.118 910 E HA -0.365 4.004 4.350 0.031 0.000 0.195 910 E C 2.365 178.988 176.600 0.039 0.000 0.992 910 E CA 3.282 59.699 56.400 0.030 0.000 0.804 910 E CB -0.470 29.243 29.700 0.022 0.000 0.741 910 E HN 0.331 8.702 8.360 0.018 0.000 0.458 911 K N -1.176 119.246 120.400 0.036 0.000 2.097 911 K HA -0.310 4.034 4.320 0.041 0.000 0.205 911 K C 2.644 179.295 176.600 0.086 0.000 1.050 911 K CA 2.891 59.204 56.287 0.044 0.000 0.938 911 K CB -0.391 32.123 32.500 0.022 0.000 0.718 911 K HN -0.773 7.389 8.250 0.025 0.104 0.442 912 Q N -1.533 118.334 119.800 0.111 0.000 2.119 912 Q HA -0.250 4.323 4.340 0.387 0.000 0.201 912 Q C 2.319 178.437 176.000 0.198 0.000 0.972 912 Q CA 2.349 58.311 55.803 0.265 0.000 0.847 912 Q CB -0.640 28.262 28.738 0.273 0.000 0.903 912 Q HN -0.429 7.767 8.270 0.073 0.118 0.433 913 R N 0.627 121.189 120.500 0.103 0.000 2.096 913 R HA -0.312 4.051 4.340 0.038 0.000 0.235 913 R C 2.197 178.522 176.300 0.041 0.000 1.127 913 R CA 3.404 59.536 56.100 0.053 0.000 0.968 913 R CB -0.204 30.120 30.300 0.039 0.000 0.861 913 R HN -0.242 8.007 8.270 0.089 0.075 0.440 914 C N -1.666 117.665 119.300 0.051 0.000 2.457 914 C HA -0.218 4.258 4.460 0.028 0.000 0.278 914 C C 2.278 177.294 174.990 0.043 0.000 1.309 914 C CA 4.321 63.362 59.018 0.040 0.000 1.735 914 C CB -1.226 26.536 27.740 0.038 0.000 1.992 914 C HN -0.127 8.047 8.230 0.060 0.093 0.493 915 L N 0.797 122.067 121.223 0.078 0.000 2.005 915 L HA -0.357 4.025 4.340 0.070 0.000 0.207 915 L C 1.623 178.502 176.870 0.016 0.000 1.072 915 L CA 3.660 58.555 54.840 0.091 0.000 0.744 915 L CB 0.120 42.316 42.059 0.230 0.000 0.895 915 L HN 0.024 8.236 8.230 0.107 0.083 0.433 916 E N -4.826 115.344 120.200 -0.049 0.000 2.285 916 E HA -0.145 4.098 4.350 -0.179 0.000 0.194 916 E C 0.144 176.695 176.600 -0.082 0.000 0.997 916 E CA 0.417 56.722 56.400 -0.158 0.000 0.845 916 E CB 0.336 29.842 29.700 -0.324 0.000 0.782 916 E HN -0.190 8.171 8.360 0.002 0.000 0.491 917 S N -2.940 112.738 115.700 -0.036 0.000 3.628 917 S HA -0.338 4.220 4.470 -0.005 -0.091 0.373 917 S C -0.436 174.149 174.600 -0.024 0.000 0.968 917 S CA 1.323 59.512 58.200 -0.019 0.000 1.215 917 S CB -2.543 60.648 63.200 -0.014 0.000 0.912 917 S HN 0.137 8.411 8.310 -0.020 0.025 0.495 918 G N -4.764 104.019 108.800 -0.028 0.000 4.908 918 G HA2 0.181 4.130 3.960 -0.018 0.000 0.267 918 G HA3 0.181 4.381 3.960 -0.038 -0.263 0.267 918 G C -1.532 173.358 174.900 -0.018 0.000 0.958 918 G CA 0.168 45.252 45.100 -0.026 0.000 0.743 918 G HN -0.337 7.936 8.290 -0.028 0.000 0.410 919 M N -0.505 119.091 119.600 -0.007 0.000 2.307 919 M HA 0.176 4.649 4.480 -0.011 0.000 0.211 919 M C -0.776 175.533 176.300 0.014 0.000 1.484 919 M CA 1.019 56.318 55.300 -0.002 0.000 1.869 919 M CB 2.018 34.620 32.600 0.004 0.000 1.103 919 M HN -0.617 7.672 8.290 -0.003 0.000 0.901 920 D N -5.164 115.253 120.400 0.029 0.000 1.018 920 D HA -0.055 4.621 4.640 0.060 0.000 0.859 920 D C -1.675 174.674 176.300 0.082 0.000 0.471 920 D CA 0.575 54.613 54.000 0.064 0.000 1.249 920 D CB 1.824 42.681 40.800 0.094 0.000 1.833 920 D HN 0.126 8.510 8.370 0.024 0.000 0.363 921 S N -3.102 112.637 115.700 0.064 0.000 2.685 921 S HA 0.322 4.835 4.470 0.072 0.000 0.282 921 S C -2.242 172.377 174.600 0.030 0.000 1.159 921 S CA -1.037 57.205 58.200 0.070 0.000 0.833 921 S CB 2.652 65.932 63.200 0.133 0.000 1.151 921 S HN -0.419 7.910 8.310 0.031 0.000 0.485 922 C N 0.419 119.738 119.300 0.032 0.000 2.547 922 C HA 0.887 5.585 4.460 0.007 -0.234 0.313 922 C C -0.262 174.738 174.990 0.017 0.000 1.191 922 C CA -1.518 57.511 59.018 0.017 0.000 1.474 922 C CB 1.845 29.597 27.740 0.020 0.000 2.081 922 C HN 0.368 8.625 8.230 0.045 0.000 0.476 923 L N 3.014 124.241 121.223 0.005 0.000 2.211 923 L HA 0.537 4.886 4.340 0.015 0.000 0.259 923 L C -1.250 175.621 176.870 0.002 0.000 1.031 923 L CA -1.540 53.304 54.840 0.006 0.000 0.877 923 L CB 2.882 44.941 42.059 -0.000 0.000 1.457 923 L HN 0.810 8.928 8.230 -0.002 0.111 0.466 924 S N -1.939 113.763 115.700 0.003 0.000 2.578 924 S HA 0.727 5.442 4.470 -0.004 -0.247 0.301 924 S C 0.279 174.877 174.600 -0.003 0.000 1.091 924 S CA -2.111 56.089 58.200 -0.000 0.000 1.032 924 S CB 1.985 65.188 63.200 0.004 0.000 1.064 924 S HN -0.178 8.135 8.310 0.006 0.000 0.508 925 K N 2.339 122.735 120.400 -0.008 0.000 2.059 925 K HA -0.092 4.527 4.320 -0.016 -0.309 0.212 925 K C -1.138 175.466 176.600 0.007 0.000 1.050 925 K CA 3.645 59.927 56.287 -0.008 0.000 0.927 925 K CB -1.361 31.130 32.500 -0.015 0.000 0.714 925 K HN 0.265 8.509 8.250 -0.011 0.000 0.447 926 P HA 0.014 4.446 4.420 0.020 0.000 0.235 926 P C -1.601 175.706 177.300 0.013 0.000 1.765 926 P CA -0.791 62.319 63.100 0.015 0.000 1.034 926 P CB -1.712 29.997 31.700 0.015 0.000 1.984 927 V N 2.994 122.915 119.914 0.011 0.000 2.364 927 V HA -0.057 4.070 4.120 0.012 0.000 0.252 927 V C -0.068 176.032 176.094 0.011 0.000 1.075 927 V CA -0.547 61.759 62.300 0.011 0.000 1.033 927 V CB -1.562 30.266 31.823 0.008 0.000 1.116 927 V HN 0.075 8.200 8.190 0.011 0.072 0.488 928 T N 4.027 118.587 114.554 0.011 0.000 2.788 928 T HA 0.045 4.400 4.350 0.008 0.000 0.280 928 T C 0.927 175.630 174.700 0.006 0.000 0.984 928 T CA -1.254 60.851 62.100 0.009 0.000 0.972 928 T CB 1.399 70.272 68.868 0.008 0.000 1.039 928 T HN -0.526 7.722 8.240 0.012 0.000 0.530 929 L N 1.414 122.638 121.223 0.001 0.000 2.012 929 L HA -0.312 4.024 4.340 -0.007 0.000 0.210 929 L C 1.515 178.384 176.870 -0.003 0.000 1.073 929 L CA 4.273 59.110 54.840 -0.005 0.000 0.748 929 L CB -0.598 41.455 42.059 -0.010 0.000 0.891 929 L HN 0.563 8.794 8.230 0.001 0.000 0.431 930 D N -1.575 118.826 120.400 0.001 0.000 2.097 930 D HA -0.190 4.450 4.640 0.001 0.000 0.197 930 D C 2.095 178.403 176.300 0.013 0.000 0.984 930 D CA 3.358 57.361 54.000 0.005 0.000 0.826 930 D CB -0.493 40.310 40.800 0.005 0.000 0.973 930 D HN 0.036 8.407 8.370 0.002 0.000 0.460 931 V N 0.096 120.020 119.914 0.016 0.000 2.332 931 V HA -0.433 3.703 4.120 0.027 0.000 0.248 931 V C 1.919 178.032 176.094 0.031 0.000 1.055 931 V CA 3.787 66.101 62.300 0.024 0.000 1.038 931 V CB -0.010 31.825 31.823 0.021 0.000 0.651 931 V HN -0.263 7.934 8.190 0.012 0.000 0.450 932 I N -0.596 119.989 120.570 0.024 0.000 2.286 932 I HA -0.601 3.591 4.170 0.036 0.000 0.248 932 I C 1.526 177.669 176.117 0.043 0.000 1.115 932 I CA 4.661 65.980 61.300 0.031 0.000 1.392 932 I CB -0.344 37.667 38.000 0.018 0.000 1.065 932 I HN 0.300 8.520 8.210 0.017 0.000 0.418 933 K N -0.088 120.327 120.400 0.025 0.000 2.026 933 K HA -0.441 3.887 4.320 0.013 0.000 0.208 933 K C 2.406 179.037 176.600 0.052 0.000 1.048 933 K CA 3.989 60.289 56.287 0.022 0.000 0.929 933 K CB -0.046 32.454 32.500 -0.000 0.000 0.713 933 K HN -0.098 8.049 8.250 0.015 0.112 0.439 934 Q N -2.889 116.941 119.800 0.050 0.000 2.119 934 Q HA -0.224 4.148 4.340 0.053 0.000 0.201 934 Q C 2.652 178.709 176.000 0.094 0.000 0.972 934 Q CA 3.069 58.907 55.803 0.059 0.000 0.847 934 Q CB -0.459 28.306 28.738 0.044 0.000 0.903 934 Q HN -0.191 8.103 8.270 0.039 0.000 0.433 935 T N 3.816 118.437 114.554 0.112 0.000 2.777 935 T HA -0.296 4.190 4.350 0.226 0.000 0.266 935 T C 1.958 176.799 174.700 0.235 0.000 1.040 935 T CA 3.663 65.873 62.100 0.184 0.000 1.141 935 T CB -0.449 68.497 68.868 0.130 0.000 0.868 935 T HN -0.309 7.982 8.240 0.086 0.000 0.444 936 L N 0.825 122.154 121.223 0.177 0.000 2.056 936 L HA -0.268 4.197 4.340 0.209 0.000 0.207 936 L C 2.146 179.153 176.870 0.229 0.000 1.078 936 L CA 2.691 57.666 54.840 0.225 0.000 0.749 936 L CB -1.503 40.730 42.059 0.289 0.000 0.901 936 L HN 0.467 8.672 8.230 0.135 0.106 0.433 937 T N 2.098 116.756 114.554 0.174 0.000 2.737 937 T HA -0.363 4.079 4.350 0.154 0.000 0.265 937 T C 2.064 176.821 174.700 0.095 0.000 1.038 937 T CA 5.393 67.572 62.100 0.130 0.000 1.144 937 T CB 0.057 68.977 68.868 0.086 0.000 0.866 937 T HN -0.002 8.326 8.240 0.146 0.000 0.434 938 L N 1.372 122.647 121.223 0.087 0.000 2.046 938 L HA -0.418 3.915 4.340 -0.012 0.000 0.208 938 L C 1.918 178.768 176.870 -0.033 0.000 1.077 938 L CA 3.403 58.250 54.840 0.012 0.000 0.747 938 L CB 0.113 42.168 42.059 -0.007 0.000 0.896 938 L HN 0.010 8.305 8.230 0.108 0.000 0.432 939 Y N -3.089 117.221 120.300 0.017 0.000 2.395 939 Y HA -0.390 4.159 4.550 -0.001 0.000 0.293 939 Y C 1.660 177.552 175.900 -0.013 0.000 1.123 939 Y CA 3.291 61.393 58.100 0.003 0.000 1.227 939 Y CB -0.324 38.138 38.460 0.004 0.000 1.012 939 Y HN 0.134 8.589 8.280 0.291 0.000 0.552 940 A N -0.325 122.570 122.820 0.126 0.000 1.933 940 A HA -0.334 3.993 4.320 0.011 0.000 0.218 940 A C 1.740 179.334 177.584 0.016 0.000 1.175 940 A CA 3.165 55.228 52.037 0.044 0.000 0.628 940 A CB -0.780 18.251 19.000 0.051 0.000 0.814 940 A HN 0.165 8.203 8.150 0.155 0.205 0.444 941 E N -1.457 118.750 120.200 0.011 0.000 2.152 941 E HA -0.314 4.032 4.350 -0.007 0.000 0.192 941 E C 1.980 178.561 176.600 -0.032 0.000 0.983 941 E CA 2.661 59.053 56.400 -0.013 0.000 0.818 941 E CB -0.336 29.354 29.700 -0.017 0.000 0.758 941 E HN -0.424 7.951 8.360 0.024 0.000 0.467 942 R N -0.129 120.338 120.500 -0.055 0.000 2.066 942 R HA -0.217 4.073 4.340 -0.083 0.000 0.232 942 R C 2.471 178.756 176.300 -0.025 0.000 1.131 942 R CA 3.072 59.124 56.100 -0.079 0.000 0.955 942 R CB -0.192 29.990 30.300 -0.197 0.000 0.851 942 R HN -0.554 7.567 8.270 -0.056 0.115 0.432 943 V N -3.989 115.932 119.914 0.012 0.000 2.626 943 V HA -0.265 3.865 4.120 0.017 0.000 0.252 943 V C 1.674 177.760 176.094 -0.014 0.000 1.067 943 V CA 2.963 65.269 62.300 0.011 0.000 1.081 943 V CB -1.044 30.787 31.823 0.014 0.000 0.686 943 V HN 0.361 8.571 8.190 0.033 0.000 0.468 944 R N -0.295 120.194 120.500 -0.018 0.000 2.120 944 R HA -0.250 4.074 4.340 -0.027 0.000 0.234 944 R C 2.474 178.762 176.300 -0.020 0.000 1.123 944 R CA 2.794 58.881 56.100 -0.022 0.000 0.975 944 R CB -0.812 29.476 30.300 -0.019 0.000 0.866 944 R HN -0.401 7.768 8.270 -0.014 0.093 0.446 945 K N -2.087 118.301 120.400 -0.021 0.000 2.186 945 K HA -0.091 4.218 4.320 -0.018 0.000 0.202 945 K C 1.610 178.199 176.600 -0.017 0.000 1.052 945 K CA 2.075 58.350 56.287 -0.021 0.000 0.965 945 K CB -0.431 32.053 32.500 -0.027 0.000 0.746 945 K HN -0.698 7.419 8.250 -0.023 0.120 0.457 946 S N -0.999 114.692 115.700 -0.015 0.000 2.436 946 S HA -0.085 4.379 4.470 -0.010 0.000 0.228 946 S C 1.361 175.955 174.600 -0.011 0.000 1.014 946 S CA 2.373 60.567 58.200 -0.009 0.000 0.950 946 S CB 0.167 63.367 63.200 -0.000 0.000 0.784 946 S HN 0.046 8.262 8.310 -0.015 0.085 0.504 947 R N -1.584 118.907 120.500 -0.015 0.000 2.175 947 R HA 0.022 4.352 4.340 -0.017 0.000 0.202 947 R C -0.334 175.956 176.300 -0.018 0.000 1.018 947 R CA 1.257 57.346 56.100 -0.019 0.000 1.029 947 R CB 0.889 31.171 30.300 -0.030 0.000 0.959 947 R HN -0.248 7.985 8.270 -0.017 0.027 0.480 948 D N -0.586 119.803 120.400 -0.017 0.000 2.347 948 D HA 0.036 4.667 4.640 -0.015 0.000 0.235 948 D C -1.293 174.999 176.300 -0.012 0.000 1.149 948 D CA 0.099 54.090 54.000 -0.015 0.000 0.850 948 D CB 0.468 41.258 40.800 -0.015 0.000 1.061 948 D HN -0.674 7.685 8.370 -0.018 0.000 0.487 949 S N 0.000 115.694 115.700 -0.010 0.000 2.498 949 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 949 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 949 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 949 S HN 0.000 8.304 8.310 -0.010 0.000 0.517