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_A 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 4.407 4.420 -0.022 0.000 0.216 846 P C 0.000 177.276 177.300 -0.040 0.000 1.155 846 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 846 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 847 V N 0.912 120.808 119.914 -0.030 0.000 2.483 847 V HA 0.391 4.477 4.120 -0.056 0.000 0.297 847 V C -0.802 175.281 176.094 -0.018 0.000 1.027 847 V CA -0.960 61.319 62.300 -0.035 0.000 0.855 847 V CB 2.576 34.383 31.823 -0.027 0.000 0.995 847 V HN 0.020 8.199 8.190 -0.018 0.000 0.424 848 P HA 0.066 4.495 4.420 0.015 0.000 0.238 848 P C -0.938 176.370 177.300 0.013 0.000 1.183 848 P CA -0.079 63.022 63.100 0.002 0.000 0.813 848 P CB 0.549 32.245 31.700 -0.007 0.000 0.944 849 Q N -0.400 119.400 119.800 -0.001 0.000 2.423 849 Q HA -0.254 4.083 4.340 -0.005 0.000 0.368 849 Q C -1.559 174.455 176.000 0.023 0.000 1.371 849 Q CA 0.330 56.137 55.803 0.007 0.000 1.106 849 Q CB -0.490 28.256 28.738 0.012 0.000 1.263 849 Q HN 0.085 8.301 8.270 -0.014 0.046 0.325 850 V N -0.048 119.866 119.914 -0.001 0.000 2.555 850 V HA 0.245 4.568 4.120 0.077 -0.157 0.302 850 V C -2.026 174.055 176.094 -0.021 0.000 1.038 850 V CA -1.362 60.941 62.300 0.004 0.000 0.887 850 V CB 1.895 33.640 31.823 -0.130 0.000 0.991 850 V HN -0.378 7.799 8.190 -0.021 0.000 0.434 851 A N 4.970 127.802 122.820 0.021 0.000 2.515 851 A HA 0.529 4.643 4.320 -0.342 0.000 0.296 851 A C -2.124 175.475 177.584 0.025 0.000 1.094 851 A CA -1.434 50.529 52.037 -0.123 0.000 0.718 851 A CB 3.729 22.668 19.000 -0.102 0.000 1.307 851 A HN -0.132 8.269 8.150 0.113 -0.184 0.408 852 F N -5.628 114.333 119.950 0.019 0.000 2.596 852 F HA 0.779 5.535 4.527 0.132 -0.150 0.311 852 F C -2.204 173.672 175.800 0.127 0.000 1.116 852 F CA -1.586 56.474 58.000 0.099 0.000 0.957 852 F CB 3.095 42.169 39.000 0.124 0.000 1.250 852 F HN -0.246 7.489 8.300 -0.942 0.000 0.444 853 S N 1.138 117.005 115.700 0.279 0.000 2.584 853 S HA 0.308 5.100 4.470 0.288 -0.149 0.282 853 S C -2.305 172.433 174.600 0.231 0.000 1.138 853 S CA 0.118 58.451 58.200 0.221 0.000 0.987 853 S CB 1.507 64.762 63.200 0.091 0.000 1.137 853 S HN 0.196 8.676 8.310 0.284 0.000 0.457 854 A N 5.966 128.939 122.820 0.256 0.000 2.356 854 A HA 1.075 5.715 4.320 0.221 -0.188 0.323 854 A C -2.416 175.291 177.584 0.205 0.000 1.119 854 A CA -2.184 49.963 52.037 0.185 0.000 0.790 854 A CB 4.021 22.963 19.000 -0.095 0.000 1.273 854 A HN 0.226 8.582 8.150 0.344 0.000 0.452 855 A N -1.232 121.715 122.820 0.212 0.000 2.515 855 A HA 0.404 4.824 4.320 0.166 0.000 0.296 855 A C -2.743 174.944 177.584 0.171 0.000 1.094 855 A CA -1.109 51.029 52.037 0.169 0.000 0.718 855 A CB 3.470 22.544 19.000 0.123 0.000 1.307 855 A HN 0.550 8.736 8.150 0.247 0.112 0.408 856 L N -0.663 120.640 121.223 0.134 0.000 2.436 856 L HA 0.554 4.969 4.340 0.124 0.000 0.268 856 L C -1.341 175.579 176.870 0.083 0.000 0.974 856 L CA -0.210 54.701 54.840 0.119 0.000 0.826 856 L CB 2.080 44.216 42.059 0.128 0.000 1.291 856 L HN 0.172 8.473 8.230 0.118 0.000 0.406 857 S N 4.664 120.403 115.700 0.066 0.000 2.752 857 S HA 0.108 4.607 4.470 0.047 0.000 0.242 857 S C -0.883 173.739 174.600 0.037 0.000 0.914 857 S CA -0.246 57.983 58.200 0.049 0.000 1.427 857 S CB 0.979 64.206 63.200 0.045 0.000 1.244 857 S HN 0.573 8.922 8.310 0.066 0.000 0.655 858 L N 0.776 122.021 121.223 0.037 0.000 2.715 858 L HA -0.156 4.195 4.340 0.018 0.000 0.317 858 L C -0.951 175.933 176.870 0.023 0.000 1.263 858 L CA 0.741 55.596 54.840 0.026 0.000 0.860 858 L CB -0.503 41.572 42.059 0.026 0.000 1.103 858 L HN -0.397 7.860 8.230 0.045 0.000 0.522 859 P HA 0.066 4.496 4.420 0.017 0.000 0.217 859 P C -0.840 176.470 177.300 0.017 0.000 1.153 859 P CA 0.788 63.897 63.100 0.015 0.000 0.843 859 P CB 0.813 32.518 31.700 0.010 0.000 0.794 860 R N -3.165 117.344 120.500 0.016 0.000 2.741 860 R HA 0.155 4.507 4.340 0.020 0.000 0.274 860 R C -1.983 174.326 176.300 0.016 0.000 1.029 860 R CA -1.241 54.869 56.100 0.016 0.000 0.880 860 R CB 0.627 30.934 30.300 0.013 0.000 1.264 860 R HN -0.714 7.565 8.270 0.014 0.000 0.465 861 S N 1.240 116.949 115.700 0.016 0.000 4.474 861 S HA -0.306 4.174 4.470 0.017 0.000 0.535 861 S C -0.198 174.409 174.600 0.011 0.000 1.029 861 S CA 0.777 58.985 58.200 0.014 0.000 0.913 861 S CB 0.057 63.263 63.200 0.009 0.000 1.054 861 S HN 0.107 8.427 8.310 0.017 0.000 0.442 862 E N 7.211 127.419 120.200 0.013 0.000 2.250 862 E HA 0.261 4.615 4.350 0.008 0.000 0.265 862 E C -0.654 175.950 176.600 0.006 0.000 1.033 862 E CA -1.957 54.449 56.400 0.011 0.000 0.888 862 E CB 0.372 30.083 29.700 0.018 0.000 1.151 862 E HN 0.042 8.412 8.360 0.017 0.000 0.412 863 P HA 0.088 4.507 4.420 -0.001 0.000 0.235 863 P C -1.026 176.275 177.300 0.002 0.000 1.177 863 P CA 0.377 63.477 63.100 0.000 0.000 0.785 863 P CB 0.798 32.497 31.700 -0.003 0.000 0.885 864 G N 0.066 108.870 108.800 0.006 0.000 2.619 864 G HA2 0.012 3.977 3.960 0.008 0.000 0.146 864 G HA3 0.012 3.976 3.960 0.007 0.000 0.146 864 G C -1.931 172.979 174.900 0.017 0.000 1.192 864 G CA 0.016 45.121 45.100 0.009 0.000 1.063 864 G HN -0.571 7.691 8.290 0.009 0.033 0.538 865 T N 1.552 116.117 114.554 0.020 0.000 2.932 865 T HA -0.023 4.348 4.350 0.035 0.000 0.312 865 T C -0.430 174.290 174.700 0.034 0.000 1.071 865 T CA 1.244 63.362 62.100 0.029 0.000 1.128 865 T CB 0.434 69.318 68.868 0.028 0.000 0.984 865 T HN -0.155 8.094 8.240 0.015 0.000 0.549 866 V N 6.935 126.878 119.914 0.049 0.000 2.465 866 V HA 0.188 4.335 4.120 0.046 0.000 0.279 866 V C -0.863 175.280 176.094 0.081 0.000 1.045 866 V CA -2.572 59.764 62.300 0.059 0.000 0.938 866 V CB 0.886 32.751 31.823 0.070 0.000 0.986 866 V HN 0.100 8.322 8.190 0.054 0.000 0.467 867 P HA 0.232 4.765 4.420 0.188 0.000 0.348 867 P C -1.797 175.634 177.300 0.219 0.000 1.286 867 P CA -0.875 62.298 63.100 0.122 0.000 0.781 867 P CB 1.384 33.075 31.700 -0.015 0.000 1.688 868 F N -6.205 113.730 119.950 -0.025 0.000 2.596 868 F HA 0.345 4.878 4.527 0.010 0.000 0.311 868 F C -1.627 174.167 175.800 -0.010 0.000 1.116 868 F CA -1.939 56.055 58.000 -0.009 0.000 0.957 868 F CB 2.119 41.111 39.000 -0.014 0.000 1.250 868 F HN -0.238 7.900 8.300 -0.269 0.000 0.444 869 D N 1.146 121.541 120.400 -0.008 0.000 2.479 869 D HA 0.067 4.579 4.640 -0.214 0.000 0.216 869 D C 0.575 176.888 176.300 0.023 0.000 1.110 869 D CA 0.088 54.041 54.000 -0.078 0.000 0.841 869 D CB 0.880 41.650 40.800 -0.049 0.000 1.040 869 D HN 0.535 8.958 8.370 0.087 0.000 0.505 870 R N 1.264 121.843 120.500 0.131 0.000 2.522 870 R HA 0.328 4.723 4.340 0.091 0.000 0.290 870 R C -1.041 175.384 176.300 0.208 0.000 1.216 870 R CA -1.731 54.451 56.100 0.137 0.000 1.250 870 R CB -0.940 29.433 30.300 0.121 0.000 1.143 870 R HN -0.497 7.885 8.270 0.186 0.000 0.553 871 V N 4.968 124.997 119.914 0.191 0.000 2.377 871 V HA -0.246 4.040 4.120 0.277 0.000 0.254 871 V C -0.109 176.068 176.094 0.139 0.000 1.060 871 V CA 1.499 63.921 62.300 0.205 0.000 1.068 871 V CB -1.098 30.823 31.823 0.163 0.000 1.113 871 V HN 0.148 8.416 8.190 0.130 0.000 0.484 872 L N 9.257 130.563 121.223 0.138 0.000 2.202 872 L HA -0.030 4.360 4.340 0.083 0.000 0.205 872 L C 0.208 177.127 176.870 0.083 0.000 1.083 872 L CA 1.640 56.539 54.840 0.098 0.000 0.790 872 L CB 0.996 43.110 42.059 0.091 0.000 0.942 872 L HN 0.127 8.455 8.230 0.164 0.000 0.452 873 L N -3.064 118.218 121.223 0.098 0.000 2.705 873 L HA 0.212 4.604 4.340 0.087 0.000 0.260 873 L C -2.807 174.143 176.870 0.132 0.000 0.921 873 L CA 0.900 55.794 54.840 0.089 0.000 0.948 873 L CB 3.404 45.492 42.059 0.050 0.000 1.427 873 L HN -0.840 7.465 8.230 0.124 0.000 0.432 874 N N 4.590 123.386 118.700 0.160 0.000 3.161 874 N HA 0.164 5.315 4.740 0.302 -0.230 0.174 874 N C -0.147 175.487 175.510 0.207 0.000 1.308 874 N CA 0.186 53.376 53.050 0.233 0.000 1.294 874 N CB -0.236 38.392 38.487 0.235 0.000 1.642 874 N HN 0.199 8.659 8.380 0.134 0.000 0.624 875 D N 0.433 120.958 120.400 0.209 0.000 2.123 875 D HA -0.181 4.520 4.640 0.103 0.000 0.196 875 D C 0.766 177.117 176.300 0.084 0.000 0.992 875 D CA 2.440 56.526 54.000 0.145 0.000 0.833 875 D CB -0.269 40.617 40.800 0.142 0.000 0.954 875 D HN 0.059 8.562 8.370 0.223 0.000 0.455 876 G N -1.426 107.421 108.800 0.078 0.000 2.595 876 G HA2 -0.012 3.818 3.960 -0.217 0.000 0.213 876 G HA3 -0.012 3.478 3.960 -0.783 0.000 0.213 876 G C 0.301 174.937 174.900 -0.440 0.000 1.141 876 G CA -0.339 44.557 45.100 -0.340 0.000 0.806 876 G HN 0.286 8.805 8.290 0.381 0.000 0.530 877 G N -0.048 108.612 108.800 -0.232 0.000 3.211 877 G HA2 -0.324 3.675 3.960 -0.046 0.000 0.206 877 G HA3 -0.324 3.507 3.960 -0.215 0.000 0.206 877 G C -0.657 174.119 174.900 -0.207 0.000 1.418 877 G CA -0.093 44.902 45.100 -0.175 0.000 0.958 877 G HN -0.533 7.908 8.290 0.041 -0.127 0.567 878 Y N -1.172 119.003 120.300 -0.208 0.000 2.745 878 Y HA -0.531 3.891 4.550 -0.214 0.000 0.477 878 Y C -0.420 175.242 175.900 -0.397 0.000 1.099 878 Y CA 2.927 60.841 58.100 -0.309 0.000 2.900 878 Y CB -1.683 36.492 38.460 -0.475 0.000 1.080 878 Y HN -0.710 7.011 8.280 -0.823 0.065 0.599 879 Y N -0.949 118.968 120.300 -0.638 0.000 2.383 879 Y HA 0.241 4.651 4.550 -0.522 -0.173 0.344 879 Y C -0.833 174.779 175.900 -0.479 0.000 0.986 879 Y CA -2.924 54.740 58.100 -0.727 0.000 1.175 879 Y CB 0.638 38.267 38.460 -1.383 0.000 1.152 879 Y HN -0.639 7.485 8.280 -0.260 0.000 0.511 880 D N 5.818 125.942 120.400 -0.461 0.000 2.325 880 D HA 0.160 4.543 4.640 -0.428 0.000 0.251 880 D C -0.308 175.759 176.300 -0.388 0.000 1.196 880 D CA -2.551 51.222 54.000 -0.378 0.000 0.866 880 D CB 2.209 42.910 40.800 -0.166 0.000 1.101 880 D HN -0.287 7.918 8.370 -0.276 0.000 0.476 881 P HA 0.196 4.469 4.420 -0.245 0.000 0.267 881 P C -0.329 176.912 177.300 -0.099 0.000 1.289 881 P CA 0.110 63.016 63.100 -0.322 0.000 0.866 881 P CB 0.551 31.971 31.700 -0.465 0.000 1.309 882 E N -1.439 118.729 120.200 -0.053 0.000 2.060 882 E HA -0.096 4.271 4.350 0.030 0.000 0.189 882 E C 1.165 177.768 176.600 0.005 0.000 0.974 882 E CA 1.609 58.014 56.400 0.007 0.000 0.808 882 E CB 0.666 30.380 29.700 0.023 0.000 0.768 882 E HN -0.422 8.056 8.360 -0.081 -0.166 0.453 883 T N -6.493 108.055 114.554 -0.011 0.000 3.022 883 T HA 0.077 4.436 4.350 0.014 0.000 0.250 883 T C 0.341 175.045 174.700 0.008 0.000 1.060 883 T CA -0.502 61.599 62.100 0.002 0.000 1.013 883 T CB 1.310 70.177 68.868 -0.001 0.000 0.982 883 T HN -0.604 7.821 8.240 -0.029 -0.202 0.508 884 G N 1.119 109.910 108.800 -0.014 0.000 2.137 884 G HA2 -0.344 3.650 3.960 -0.014 0.000 0.237 884 G HA3 -0.344 3.643 3.960 0.045 0.000 0.237 884 G C -0.856 174.081 174.900 0.061 0.000 1.002 884 G CA 0.284 45.394 45.100 0.018 0.000 0.702 884 G HN -0.271 7.890 8.290 -0.056 0.095 0.515 885 V N 1.079 121.010 119.914 0.028 0.000 2.320 885 V HA 0.119 4.455 4.120 0.094 -0.160 0.265 885 V C -1.454 174.698 176.094 0.097 0.000 1.048 885 V CA -1.092 61.246 62.300 0.063 0.000 0.865 885 V CB 0.571 32.407 31.823 0.023 0.000 1.043 885 V HN -0.692 7.443 8.190 -0.018 0.044 0.474 886 F N 10.261 130.207 119.950 -0.006 0.000 2.361 886 F HA 0.316 4.847 4.527 0.007 0.000 0.364 886 F C -1.829 173.967 175.800 -0.007 0.000 1.120 886 F CA -2.338 55.657 58.000 -0.008 0.000 1.102 886 F CB 1.955 40.940 39.000 -0.024 0.000 1.183 886 F HN -0.258 8.210 8.300 0.280 0.000 0.476 887 T N 11.098 125.832 114.554 0.300 0.000 2.781 887 T HA 0.267 4.915 4.350 0.214 -0.170 0.305 887 T C -1.451 173.440 174.700 0.318 0.000 1.001 887 T CA -0.465 61.781 62.100 0.243 0.000 0.950 887 T CB 0.311 69.256 68.868 0.129 0.000 0.955 887 T HN 0.131 8.454 8.240 0.139 0.000 0.471 888 A N 7.379 130.385 122.820 0.309 0.000 2.279 888 A HA 0.495 4.931 4.320 0.193 0.000 0.306 888 A C -1.507 176.141 177.584 0.107 0.000 1.300 888 A CA -3.413 48.745 52.037 0.200 0.000 0.925 888 A CB 0.410 19.481 19.000 0.118 0.000 1.152 888 A HN 0.234 8.527 8.150 0.238 0.000 0.544 889 P HA 0.137 4.596 4.420 0.066 0.000 0.261 889 P C -0.372 176.948 177.300 0.033 0.000 1.268 889 P CA 0.865 64.005 63.100 0.066 0.000 0.833 889 P CB 0.163 31.923 31.700 0.100 0.000 1.231 890 L N -1.838 119.392 121.223 0.011 0.000 1.990 890 L HA -0.254 4.070 4.340 -0.026 0.000 0.213 890 L C 0.307 177.196 176.870 0.032 0.000 1.072 890 L CA 1.091 55.935 54.840 0.006 0.000 0.755 890 L CB -0.533 41.545 42.059 0.032 0.000 0.889 890 L HN -0.340 7.819 8.230 -0.000 0.071 0.432 891 A N -3.147 119.706 122.820 0.054 0.000 2.791 891 A HA -0.191 4.161 4.320 0.053 0.000 0.292 891 A C -0.756 176.858 177.584 0.052 0.000 1.487 891 A CA 0.042 52.108 52.037 0.047 0.000 0.760 891 A CB -0.960 18.058 19.000 0.029 0.000 1.031 891 A HN 0.153 8.343 8.150 0.067 0.000 0.503 892 G N -4.475 104.376 108.800 0.086 0.000 2.815 892 G HA2 0.406 4.650 3.960 0.110 0.000 0.305 892 G HA3 0.406 4.578 3.960 0.089 -0.159 0.305 892 G C -2.304 172.685 174.900 0.149 0.000 1.277 892 G CA -0.415 44.751 45.100 0.110 0.000 0.795 892 G HN -0.484 7.876 8.290 0.116 0.000 0.528 893 R N 2.007 122.621 120.500 0.191 0.000 2.221 893 R HA 0.291 4.685 4.340 0.091 0.000 0.327 893 R C -1.587 174.832 176.300 0.198 0.000 1.033 893 R CA -0.692 55.495 56.100 0.145 0.000 0.887 893 R CB 1.232 31.590 30.300 0.097 0.000 1.057 893 R HN -0.194 8.229 8.270 0.256 0.000 0.455 894 Y N 3.914 124.247 120.300 0.056 0.000 2.528 894 Y HA 0.209 4.787 4.550 0.045 0.000 0.335 894 Y C -2.306 173.612 175.900 0.029 0.000 1.093 894 Y CA -2.611 55.522 58.100 0.056 0.000 1.134 894 Y CB 2.506 41.033 38.460 0.112 0.000 1.253 894 Y HN 0.113 8.461 8.280 0.113 0.000 0.478 895 L N 3.062 124.337 121.223 0.086 0.000 2.280 895 L HA 0.283 4.527 4.340 -0.159 0.000 0.287 895 L C -2.090 174.736 176.870 -0.073 0.000 1.023 895 L CA -0.997 53.804 54.840 -0.065 0.000 0.819 895 L CB 2.102 44.160 42.059 -0.003 0.000 1.212 895 L HN 0.252 8.650 8.230 0.281 0.000 0.420 896 L N 7.952 129.021 121.223 -0.256 0.000 2.329 896 L HA 0.386 4.749 4.340 0.038 0.000 0.279 896 L C -1.865 174.913 176.870 -0.154 0.000 1.014 896 L CA -0.563 54.161 54.840 -0.194 0.000 0.814 896 L CB 2.500 44.343 42.059 -0.360 0.000 1.257 896 L HN 0.113 8.168 8.230 -0.290 0.000 0.424 897 S N 5.010 120.596 115.700 -0.190 0.000 2.720 897 S HA 0.323 4.688 4.470 -0.174 0.000 0.278 897 S C -1.902 172.491 174.600 -0.345 0.000 1.172 897 S CA -0.791 57.286 58.200 -0.205 0.000 1.019 897 S CB 2.480 65.601 63.200 -0.131 0.000 1.049 897 S HN -0.294 7.893 8.310 -0.206 0.000 0.483 898 A N 4.884 127.514 122.820 -0.316 0.000 2.320 898 A HA 0.448 4.486 4.320 -0.470 0.000 0.334 898 A C -1.088 176.403 177.584 -0.155 0.000 1.147 898 A CA -1.467 50.374 52.037 -0.325 0.000 0.820 898 A CB 2.231 21.078 19.000 -0.255 0.000 1.218 898 A HN 0.219 8.230 8.150 -0.232 0.000 0.482 899 V N 1.203 121.062 119.914 -0.092 0.000 2.370 899 V HA 0.130 4.217 4.120 -0.055 0.000 0.283 899 V C -0.992 175.082 176.094 -0.033 0.000 1.023 899 V CA -0.488 61.784 62.300 -0.047 0.000 0.857 899 V CB 0.860 32.672 31.823 -0.018 0.000 0.985 899 V HN -0.021 8.121 8.190 -0.080 0.000 0.443 900 L N 7.981 129.178 121.223 -0.043 0.000 2.264 900 L HA 0.215 4.530 4.340 -0.041 0.000 0.289 900 L C -0.024 176.806 176.870 -0.067 0.000 1.044 900 L CA -1.133 53.679 54.840 -0.047 0.000 0.807 900 L CB -0.273 41.761 42.059 -0.042 0.000 1.192 900 L HN 0.308 8.511 8.230 -0.046 0.000 0.425 901 T N 5.920 120.404 114.554 -0.115 0.000 2.851 901 T HA 0.115 4.375 4.350 -0.150 0.000 0.298 901 T C 1.158 175.735 174.700 -0.205 0.000 0.977 901 T CA 0.307 62.278 62.100 -0.216 0.000 1.126 901 T CB 1.113 69.732 68.868 -0.415 0.000 0.916 901 T HN 0.305 8.482 8.240 -0.104 0.000 0.529 902 G N 3.978 112.710 108.800 -0.113 0.000 2.480 902 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.216 902 G HA3 -0.315 3.661 3.960 0.027 0.000 0.216 902 G C -0.433 174.520 174.900 0.088 0.000 1.200 902 G CA 0.961 46.059 45.100 -0.003 0.000 0.782 902 G HN 0.350 8.581 8.290 -0.098 0.000 0.554 903 H N -0.446 118.650 119.070 0.043 0.000 2.252 903 H HA -0.217 4.381 4.556 0.069 0.000 0.314 903 H C 0.928 176.299 175.328 0.070 0.000 0.918 903 H CA -0.484 55.602 56.048 0.064 0.000 1.042 903 H CB -0.652 29.152 29.762 0.069 0.000 1.604 903 H HN 0.141 8.553 8.280 0.220 0.000 0.331 904 R N -0.408 120.198 120.500 0.177 0.000 2.316 904 R HA -0.225 4.167 4.340 0.086 0.000 0.202 904 R C -0.027 176.328 176.300 0.092 0.000 1.029 904 R CA 1.451 57.615 56.100 0.107 0.000 1.018 904 R CB -0.309 30.037 30.300 0.077 0.000 0.888 904 R HN 0.268 8.645 8.270 0.177 0.000 0.471 905 H N 0.468 119.547 119.070 0.016 0.000 2.524 905 H HA -0.059 4.485 4.556 -0.020 0.000 0.282 905 H C -0.490 174.832 175.328 -0.009 0.000 1.016 905 H CA 0.869 56.906 56.048 -0.020 0.000 1.270 905 H CB 0.082 29.802 29.762 -0.070 0.000 1.394 905 H HN -0.271 8.082 8.280 0.222 0.060 0.568 906 E N -3.685 116.511 120.200 -0.007 0.000 6.044 906 E HA -0.075 4.316 4.350 -0.002 -0.042 0.553 906 E C -1.803 174.821 176.600 0.039 0.000 1.446 906 E CA -0.015 56.369 56.400 -0.028 0.000 3.049 906 E CB -0.328 29.310 29.700 -0.103 0.000 0.781 906 E HN -0.684 7.641 8.360 0.077 0.082 0.262 907 K N -1.803 118.613 120.400 0.028 0.000 3.705 907 K HA -0.188 4.149 4.320 0.030 0.000 0.867 907 K C -2.284 174.346 176.600 0.050 0.000 1.938 907 K CA 0.053 56.368 56.287 0.046 0.000 1.526 907 K CB 0.415 32.959 32.500 0.074 0.000 3.306 907 K HN 0.073 8.326 8.250 0.005 0.000 0.138 908 V N 4.161 124.097 119.914 0.037 0.000 2.407 908 V HA 0.067 4.205 4.120 0.030 0.000 0.278 908 V C -1.004 175.111 176.094 0.036 0.000 1.037 908 V CA -0.636 61.682 62.300 0.030 0.000 0.900 908 V CB 0.842 32.675 31.823 0.017 0.000 0.983 908 V HN 0.410 8.619 8.190 0.032 0.000 0.459 909 E N 8.746 128.967 120.200 0.036 0.000 2.145 909 E HA 0.273 4.647 4.350 0.040 0.000 0.270 909 E C -2.321 174.289 176.600 0.016 0.000 0.906 909 E CA -1.410 55.011 56.400 0.035 0.000 0.761 909 E CB 2.812 32.540 29.700 0.046 0.000 1.116 909 E HN -0.050 8.331 8.360 0.035 0.000 0.408 910 A N 6.388 129.215 122.820 0.013 0.000 2.357 910 A HA 0.469 4.779 4.320 -0.018 0.000 0.295 910 A C -2.277 175.310 177.584 0.006 0.000 1.121 910 A CA -1.196 50.839 52.037 -0.003 0.000 0.742 910 A CB 2.777 21.774 19.000 -0.005 0.000 1.181 910 A HN 0.010 8.173 8.150 0.023 0.000 0.454 911 V N 5.982 125.894 119.914 -0.003 0.000 2.389 911 V HA 0.021 4.163 4.120 0.036 0.000 0.264 911 V C -0.593 175.499 176.094 -0.003 0.000 1.049 911 V CA -0.415 61.895 62.300 0.016 0.000 0.932 911 V CB 0.410 32.255 31.823 0.037 0.000 1.011 911 V HN 0.160 8.335 8.190 -0.026 0.000 0.475 912 L N 8.030 129.262 121.223 0.015 0.000 2.485 912 L HA 0.134 4.682 4.340 0.004 -0.206 0.275 912 L C -0.134 176.750 176.870 0.022 0.000 1.207 912 L CA 0.439 55.288 54.840 0.015 0.000 0.855 912 L CB -0.126 41.948 42.059 0.025 0.000 1.114 912 L HN -0.260 7.987 8.230 0.028 0.000 0.485 913 S N 1.082 116.797 115.700 0.025 0.000 2.532 913 S HA 0.283 4.783 4.470 0.050 0.000 0.301 913 S C -1.710 172.922 174.600 0.054 0.000 1.083 913 S CA -2.091 56.139 58.200 0.051 0.000 1.025 913 S CB 1.860 65.115 63.200 0.093 0.000 1.056 913 S HN -0.099 8.223 8.310 0.021 0.000 0.494 914 R N 5.106 125.638 120.500 0.053 0.000 2.438 914 R HA 0.106 4.468 4.340 0.037 0.000 0.287 914 R C 0.219 176.544 176.300 0.042 0.000 1.077 914 R CA 0.744 56.869 56.100 0.041 0.000 1.034 914 R CB 0.019 30.337 30.300 0.030 0.000 0.993 914 R HN 0.425 8.728 8.270 0.054 0.000 0.459 915 S N 1.651 117.371 115.700 0.033 0.000 1.975 915 S HA -0.147 4.337 4.470 0.023 0.000 0.250 915 S C -0.694 173.923 174.600 0.028 0.000 1.199 915 S CA 1.205 59.421 58.200 0.027 0.000 1.263 915 S CB -0.384 62.830 63.200 0.023 0.000 1.561 915 S HN 0.630 8.958 8.310 0.030 0.000 0.589 916 N N -1.105 117.615 118.700 0.034 0.000 2.200 916 N HA 0.167 4.922 4.740 0.026 0.000 0.233 916 N C -0.955 174.572 175.510 0.028 0.000 1.236 916 N CA 0.362 53.431 53.050 0.032 0.000 0.845 916 N CB 1.841 40.353 38.487 0.041 0.000 1.257 916 N HN -0.250 8.090 8.380 0.039 0.063 0.472 917 Q N -1.986 117.832 119.800 0.030 0.000 1.479 917 Q HA -0.336 4.104 4.340 0.026 -0.085 0.072 917 Q C -0.384 175.629 176.000 0.022 0.000 1.246 917 Q CA 0.574 56.391 55.803 0.025 0.000 0.195 917 Q CB -0.315 28.435 28.738 0.020 0.000 5.079 917 Q HN -0.472 7.819 8.270 0.034 0.000 0.297 918 G N -2.787 106.022 108.800 0.015 0.000 2.583 918 G HA2 -0.388 3.574 3.960 0.003 0.000 0.292 918 G HA3 -0.388 3.577 3.960 0.008 0.000 0.292 918 G C -1.219 173.681 174.900 0.001 0.000 1.203 918 G CA 0.145 45.249 45.100 0.007 0.000 0.987 918 G HN 0.230 8.529 8.290 0.014 0.000 0.554 919 V N -1.505 118.406 119.914 -0.004 0.000 5.775 919 V HA -0.497 3.786 4.120 -0.015 -0.172 0.276 919 V C -1.391 174.641 176.094 -0.102 0.000 0.650 919 V CA -0.045 62.245 62.300 -0.016 0.000 0.954 919 V CB -1.351 30.507 31.823 0.059 0.000 1.077 919 V HN 0.109 8.300 8.190 0.002 0.000 0.455 920 A N 2.220 124.962 122.820 -0.130 0.000 2.279 920 A HA 0.482 4.964 4.320 -0.134 -0.242 0.306 920 A C -0.050 177.351 177.584 -0.304 0.000 1.300 920 A CA -1.174 50.767 52.037 -0.160 0.000 0.925 920 A CB 1.013 19.955 19.000 -0.096 0.000 1.152 920 A HN -0.121 7.972 8.150 -0.095 0.000 0.544 921 R N 3.503 123.758 120.500 -0.408 0.000 2.167 921 R HA 0.124 4.037 4.340 -0.913 -0.120 0.201 921 R C 0.312 176.399 176.300 -0.355 0.000 1.024 921 R CA 0.701 56.389 56.100 -0.687 0.000 1.053 921 R CB 1.139 30.865 30.300 -0.956 0.000 0.987 921 R HN -0.336 7.759 8.270 -0.292 0.000 0.493 922 V N 2.841 122.638 119.914 -0.195 0.000 2.184 922 V HA 0.036 4.085 4.120 -0.119 0.000 0.262 922 V C -2.064 173.979 176.094 -0.085 0.000 1.209 922 V CA -0.874 61.362 62.300 -0.107 0.000 1.070 922 V CB -0.735 31.067 31.823 -0.035 0.000 1.244 922 V HN -0.292 7.798 8.190 -0.167 0.000 0.477 923 D N 5.066 125.406 120.400 -0.100 0.000 2.198 923 D HA 0.155 4.759 4.640 -0.060 0.000 0.245 923 D C -0.852 175.422 176.300 -0.044 0.000 1.079 923 D CA -0.107 53.850 54.000 -0.072 0.000 0.854 923 D CB 1.511 42.259 40.800 -0.086 0.000 1.148 923 D HN -0.329 7.942 8.370 -0.125 0.024 0.456 924 S N 6.939 122.625 115.700 -0.023 0.000 2.776 924 S HA 0.273 4.736 4.470 -0.012 0.000 0.284 924 S C -1.215 173.388 174.600 0.004 0.000 1.160 924 S CA -0.388 57.807 58.200 -0.007 0.000 1.051 924 S CB 1.771 64.972 63.200 0.001 0.000 1.037 924 S HN 0.007 8.305 8.310 -0.019 0.000 0.485 925 G N 5.686 114.488 108.800 0.002 0.000 3.058 925 G HA2 0.262 4.228 3.960 0.011 0.000 0.316 925 G HA3 0.262 4.223 3.960 0.001 0.000 0.316 925 G C -0.147 174.762 174.900 0.015 0.000 0.951 925 G CA -0.671 44.433 45.100 0.007 0.000 1.535 925 G HN 0.385 8.673 8.290 -0.003 0.000 0.500 947 L N 2.892 124.133 121.223 0.030 0.000 2.341 947 L HA 0.316 4.685 4.340 0.047 0.000 0.278 947 L C -0.887 176.008 176.870 0.042 0.000 1.005 947 L CA -0.242 54.619 54.840 0.036 0.000 0.818 947 L CB 1.129 43.200 42.059 0.021 0.000 1.259 947 L HN -0.424 7.820 8.230 0.024 0.000 0.418 948 G N 2.097 110.937 108.800 0.066 0.000 2.642 948 G HA2 0.407 4.400 3.960 0.056 0.000 0.293 948 G HA3 0.407 4.446 3.960 0.132 0.000 0.293 948 G C -2.870 172.067 174.900 0.062 0.000 1.341 948 G CA -0.559 44.592 45.100 0.085 0.000 0.916 948 G HN 0.074 8.412 8.290 0.080 0.000 0.474 949 V N -2.500 117.436 119.914 0.037 0.000 2.487 949 V HA 0.662 4.770 4.120 -0.227 -0.124 0.298 949 V C -1.548 174.545 176.094 -0.001 0.000 1.028 949 V CA -1.711 60.540 62.300 -0.081 0.000 0.860 949 V CB 1.758 33.530 31.823 -0.085 0.000 0.991 949 V HN 0.041 8.265 8.190 0.056 0.000 0.427 950 F N 3.531 123.461 119.950 -0.033 0.000 2.588 950 F HA 0.459 4.961 4.527 -0.041 0.000 0.310 950 F C -1.058 174.710 175.800 -0.054 0.000 1.082 950 F CA -1.738 56.236 58.000 -0.044 0.000 0.929 950 F CB 2.254 41.223 39.000 -0.051 0.000 1.254 950 F HN -0.196 7.581 8.300 -0.872 0.000 0.455 951 S N -0.649 115.119 115.700 0.114 0.000 2.641 951 S HA 0.111 4.545 4.470 -0.060 0.000 0.239 951 S C 0.604 175.242 174.600 0.063 0.000 1.081 951 S CA 0.750 58.962 58.200 0.021 0.000 0.904 951 S CB 0.975 64.162 63.200 -0.021 0.000 0.803 951 S HN 0.162 8.555 8.310 0.138 0.000 0.510 952 L N 1.231 122.493 121.223 0.065 0.000 2.084 952 L HA 0.040 4.361 4.340 -0.031 0.000 0.202 952 L C -0.603 176.248 176.870 -0.032 0.000 1.074 952 L CA 1.572 56.410 54.840 -0.003 0.000 0.757 952 L CB 0.319 42.367 42.059 -0.019 0.000 0.918 952 L HN -0.360 7.916 8.230 0.077 0.000 0.444 953 I N -6.447 114.107 120.570 -0.028 0.000 3.653 953 I HA 0.088 4.167 4.170 -0.151 0.000 0.268 953 I C -0.851 175.143 176.117 -0.204 0.000 1.287 953 I CA -0.698 60.516 61.300 -0.143 0.000 0.839 953 I CB 0.948 38.833 38.000 -0.192 0.000 1.644 953 I HN -0.730 7.481 8.210 0.001 0.000 0.767 954 L N -4.083 116.928 121.223 -0.354 0.000 2.491 954 L HA 0.553 4.701 4.340 -0.320 0.000 0.260 954 L C -2.840 173.825 176.870 -0.341 0.000 1.200 954 L CA -2.270 52.372 54.840 -0.330 0.000 0.882 954 L CB -0.755 41.133 42.059 -0.286 0.000 1.058 954 L HN -0.193 7.845 8.230 -0.320 0.000 0.487 955 P HA 0.202 4.503 4.420 -0.199 0.000 0.268 955 P C -1.720 175.495 177.300 -0.142 0.000 1.485 955 P CA -0.232 62.694 63.100 -0.290 0.000 1.102 955 P CB -0.881 30.611 31.700 -0.346 0.000 1.501 956 L N 3.412 124.590 121.223 -0.075 0.000 2.362 956 L HA 0.323 4.654 4.340 -0.014 0.000 0.271 956 L C -0.613 176.250 176.870 -0.012 0.000 1.002 956 L CA -1.454 53.369 54.840 -0.028 0.000 0.818 956 L CB 3.090 45.134 42.059 -0.026 0.000 1.298 956 L HN -0.531 7.654 8.230 -0.075 0.000 0.420 957 Q N 0.940 120.739 119.800 -0.001 0.000 2.221 957 Q HA 0.239 4.582 4.340 0.006 0.000 0.242 957 Q C -0.304 175.708 176.000 0.020 0.000 0.940 957 Q CA -1.711 54.097 55.803 0.008 0.000 0.896 957 Q CB 1.593 30.338 28.738 0.011 0.000 1.226 957 Q HN 0.108 8.378 8.270 -0.000 0.000 0.463 958 A N 0.799 123.634 122.820 0.025 0.000 2.451 958 A HA -0.041 4.440 4.320 0.042 -0.136 0.266 958 A C 1.050 178.656 177.584 0.037 0.000 1.119 958 A CA 0.605 52.663 52.037 0.035 0.000 0.786 958 A CB -0.701 18.318 19.000 0.032 0.000 1.061 958 A HN 0.315 8.478 8.150 0.021 0.000 0.503 959 G N 4.453 113.283 108.800 0.050 0.000 2.217 959 G HA2 -0.439 3.562 3.960 0.068 0.000 0.246 959 G HA3 -0.439 3.548 3.960 0.045 0.000 0.246 959 G C -0.555 174.377 174.900 0.053 0.000 0.990 959 G CA -0.198 44.935 45.100 0.054 0.000 0.627 959 G HN 0.324 8.649 8.290 0.058 0.000 0.522 960 D N 0.649 121.074 120.400 0.043 0.000 2.393 960 D HA -0.057 4.606 4.640 0.039 0.000 0.246 960 D C -1.378 174.952 176.300 0.050 0.000 1.275 960 D CA 1.698 55.721 54.000 0.039 0.000 0.979 960 D CB 1.205 42.020 40.800 0.026 0.000 1.101 960 D HN -0.830 7.458 8.370 0.037 0.103 0.505 961 T N -0.233 114.349 114.554 0.047 0.000 2.991 961 T HA 0.737 5.407 4.350 0.100 -0.260 0.303 961 T C -1.074 173.660 174.700 0.057 0.000 1.015 961 T CA -0.980 61.161 62.100 0.069 0.000 1.007 961 T CB 2.291 71.199 68.868 0.067 0.000 1.034 961 T HN -0.028 8.235 8.240 0.039 0.000 0.446 962 V N 0.653 120.608 119.914 0.067 0.000 2.716 962 V HA 0.328 4.478 4.120 0.050 0.000 0.304 962 V C -1.959 174.188 176.094 0.089 0.000 1.053 962 V CA -1.909 60.429 62.300 0.064 0.000 0.984 962 V CB 1.513 33.366 31.823 0.049 0.000 1.021 962 V HN -0.090 8.159 8.190 0.098 0.000 0.467 963 C N 2.829 122.172 119.300 0.072 0.000 2.686 963 C HA 0.263 4.767 4.460 0.073 0.000 0.318 963 C C -1.516 173.512 174.990 0.063 0.000 1.160 963 C CA -2.001 57.056 59.018 0.065 0.000 1.396 963 C CB 2.468 30.237 27.740 0.049 0.000 1.924 963 C HN -0.233 8.033 8.230 0.060 0.000 0.471 964 V N 6.691 126.645 119.914 0.067 0.000 2.432 964 V HA 0.046 4.205 4.120 0.065 0.000 0.275 964 V C -1.520 174.605 176.094 0.051 0.000 1.043 964 V CA 0.214 62.554 62.300 0.066 0.000 0.925 964 V CB 0.635 32.507 31.823 0.081 0.000 0.985 964 V HN 0.578 8.807 8.190 0.065 0.000 0.466 965 D N 7.386 127.811 120.400 0.043 0.000 2.217 965 D HA 0.157 4.819 4.640 0.036 0.000 0.243 965 D C -2.092 174.232 176.300 0.041 0.000 1.054 965 D CA -0.723 53.299 54.000 0.037 0.000 0.838 965 D CB 3.005 43.822 40.800 0.028 0.000 1.162 965 D HN -0.219 8.175 8.370 0.041 0.000 0.472 966 L N 5.560 126.808 121.223 0.042 0.000 2.488 966 L HA 0.446 4.931 4.340 0.049 -0.116 0.250 966 L C -1.922 174.973 176.870 0.041 0.000 1.280 966 L CA -0.417 54.452 54.840 0.047 0.000 0.929 966 L CB 0.639 42.732 42.059 0.057 0.000 1.200 966 L HN 0.433 8.686 8.230 0.039 0.000 0.495 967 V N 3.158 123.093 119.914 0.035 0.000 2.777 967 V HA 0.270 4.409 4.120 0.032 0.000 0.267 967 V C -1.667 174.443 176.094 0.027 0.000 1.031 967 V CA 0.343 62.661 62.300 0.030 0.000 0.921 967 V CB 1.639 33.477 31.823 0.025 0.000 1.055 967 V HN -0.284 8.045 8.190 0.033 -0.119 0.485 968 M N 5.634 125.251 119.600 0.028 0.000 2.769 968 M HA 0.179 4.671 4.480 0.019 0.000 0.309 968 M C -0.895 175.419 176.300 0.024 0.000 1.427 968 M CA -0.388 54.926 55.300 0.024 0.000 0.657 968 M CB 1.562 34.176 32.600 0.023 0.000 1.947 968 M HN 0.450 8.760 8.290 0.033 0.000 0.396 969 G N 1.286 110.099 108.800 0.021 0.000 2.770 969 G HA2 -0.259 3.711 3.960 0.017 0.000 0.686 969 G HA3 -0.259 3.713 3.960 0.020 0.000 0.686 969 G C -1.322 173.593 174.900 0.025 0.000 1.180 969 G CA -0.273 44.840 45.100 0.020 0.000 0.767 969 G HN -0.304 7.998 8.290 0.020 0.000 0.646 970 Q N -0.622 119.191 119.800 0.022 0.000 2.246 970 Q HA 0.093 4.447 4.340 0.024 0.000 0.222 970 Q C -0.133 175.883 176.000 0.027 0.000 0.851 970 Q CA 0.212 56.029 55.803 0.022 0.000 0.945 970 Q CB 0.836 29.584 28.738 0.017 0.000 1.122 970 Q HN 0.051 8.333 8.270 0.019 0.000 0.508 971 L N 2.026 123.268 121.223 0.031 0.000 2.397 971 L HA 0.217 4.581 4.340 0.039 0.000 0.263 971 L C -1.211 175.696 176.870 0.061 0.000 1.136 971 L CA -0.771 54.093 54.840 0.039 0.000 1.019 971 L CB -1.173 40.904 42.059 0.030 0.000 1.352 971 L HN -0.428 7.818 8.230 0.027 0.000 0.420 972 A N 4.572 127.438 122.820 0.077 0.000 2.504 972 A HA 0.283 4.693 4.320 0.150 0.000 0.285 972 A C -1.445 176.229 177.584 0.150 0.000 1.261 972 A CA -0.649 51.459 52.037 0.117 0.000 0.741 972 A CB 1.389 20.441 19.000 0.086 0.000 1.327 972 A HN -0.368 7.818 8.150 0.059 0.000 0.441 973 H N -0.776 118.315 119.070 0.036 0.000 2.731 973 H HA 0.247 4.800 4.556 -0.006 0.000 0.368 973 H C -0.882 174.424 175.328 -0.036 0.000 1.168 973 H CA -0.641 55.398 56.048 -0.016 0.000 1.181 973 H CB 2.232 31.943 29.762 -0.084 0.000 1.743 973 H HN 0.007 8.406 8.280 0.197 0.000 0.547 974 S N 1.995 117.459 115.700 -0.392 0.000 2.513 974 S HA 0.117 4.522 4.470 -0.108 0.000 0.276 974 S C -1.085 173.460 174.600 -0.091 0.000 1.254 974 S CA 0.083 58.161 58.200 -0.204 0.000 1.053 974 S CB 0.064 63.124 63.200 -0.234 0.000 0.958 974 S HN 0.209 7.904 8.310 -1.025 0.000 0.491 975 E N 3.736 123.919 120.200 -0.030 0.000 2.390 975 E HA 0.117 4.472 4.350 0.008 0.000 0.280 975 E C -2.256 174.366 176.600 0.037 0.000 0.992 975 E CA -0.148 56.254 56.400 0.002 0.000 0.790 975 E CB 1.972 31.645 29.700 -0.044 0.000 1.248 975 E HN 0.179 8.527 8.360 -0.021 0.000 0.447 976 E N 3.083 123.319 120.200 0.060 0.000 2.220 976 E HA 0.442 4.840 4.350 0.080 0.000 0.256 976 E C -2.209 174.456 176.600 0.108 0.000 0.881 976 E CA -2.420 54.025 56.400 0.075 0.000 0.766 976 E CB 0.322 30.052 29.700 0.050 0.000 1.187 976 E HN 0.074 8.468 8.360 0.057 0.000 0.419 977 P HA 0.167 4.669 4.420 0.136 0.000 0.286 977 P C -1.403 175.943 177.300 0.077 0.000 1.292 977 P CA -0.772 62.403 63.100 0.125 0.000 0.842 977 P CB 1.093 32.866 31.700 0.121 0.000 1.207 978 L N -0.035 121.219 121.223 0.052 0.000 2.346 978 L HA 0.456 4.837 4.340 0.068 0.000 0.274 978 L C -0.263 176.638 176.870 0.051 0.000 1.007 978 L CA -0.676 54.198 54.840 0.056 0.000 0.818 978 L CB 1.194 43.285 42.059 0.053 0.000 1.284 978 L HN 0.120 8.370 8.230 0.033 0.000 0.424 979 T N -0.538 114.064 114.554 0.081 0.000 2.912 979 T HA 0.199 4.590 4.350 0.067 0.000 0.299 979 T C -1.309 173.471 174.700 0.133 0.000 1.052 979 T CA -0.951 61.208 62.100 0.097 0.000 0.996 979 T CB 2.606 71.547 68.868 0.123 0.000 1.070 979 T HN -0.097 8.200 8.240 0.095 0.000 0.465 980 I N 1.712 122.359 120.570 0.128 0.000 2.406 980 I HA 0.172 4.451 4.170 0.182 0.000 0.290 980 I C -2.369 173.862 176.117 0.190 0.000 0.999 980 I CA -1.465 59.925 61.300 0.150 0.000 1.124 980 I CB 1.527 39.581 38.000 0.091 0.000 1.289 980 I HN 0.293 8.558 8.210 0.091 0.000 0.441 981 F N 8.732 128.752 119.950 0.117 0.000 2.500 981 F HA 0.414 4.999 4.527 0.097 0.000 0.349 981 F C -1.959 173.913 175.800 0.119 0.000 1.127 981 F CA -1.322 56.755 58.000 0.129 0.000 0.998 981 F CB 2.314 41.440 39.000 0.209 0.000 1.237 981 F HN -0.161 8.358 8.300 0.365 0.000 0.439 982 S N 5.321 121.063 115.700 0.070 0.000 2.690 982 S HA 0.412 4.979 4.470 0.162 0.000 0.291 982 S C -1.068 173.560 174.600 0.047 0.000 1.138 982 S CA -1.239 57.005 58.200 0.074 0.000 1.013 982 S CB 1.988 65.186 63.200 -0.004 0.000 1.053 982 S HN -0.252 7.969 8.310 -0.148 0.000 0.539 983 G N -2.287 106.472 108.800 -0.069 0.000 2.020 983 G HA2 0.121 4.322 3.960 0.143 0.000 0.304 983 G HA3 0.121 4.220 3.960 0.230 0.000 0.304 983 G C -3.170 171.283 174.900 -0.746 0.000 1.500 983 G CA 0.807 45.857 45.100 -0.085 0.000 1.120 983 G HN -0.262 7.924 8.290 -0.173 0.000 0.555 984 A N 4.264 126.923 122.820 -0.267 0.000 2.350 984 A HA 0.501 4.473 4.320 -0.581 0.000 0.324 984 A C -2.389 175.147 177.584 -0.081 0.000 1.118 984 A CA -2.149 49.702 52.037 -0.311 0.000 0.783 984 A CB 3.833 22.743 19.000 -0.150 0.000 1.236 984 A HN 0.262 8.408 8.150 -0.006 0.000 0.457 985 L N 1.647 122.801 121.223 -0.116 0.000 2.418 985 L HA 0.018 4.432 4.340 0.122 0.000 0.274 985 L C -0.983 175.921 176.870 0.056 0.000 1.135 985 L CA 1.144 55.996 54.840 0.020 0.000 0.870 985 L CB 0.350 42.399 42.059 -0.016 0.000 1.154 985 L HN 0.484 8.592 8.230 -0.204 0.000 0.462 986 L N 8.436 129.732 121.223 0.122 0.000 2.265 986 L HA 0.219 4.611 4.340 0.086 0.000 0.195 986 L C -0.853 176.131 176.870 0.191 0.000 1.083 986 L CA 1.138 56.053 54.840 0.124 0.000 0.798 986 L CB 1.737 43.866 42.059 0.117 0.000 0.989 986 L HN 0.181 8.517 8.230 0.177 0.000 0.472 987 Y N -1.014 119.308 120.300 0.037 0.000 2.373 987 Y HA 0.192 4.753 4.550 0.020 0.000 0.336 987 Y C -1.617 174.305 175.900 0.036 0.000 0.979 987 Y CA -0.952 57.164 58.100 0.027 0.000 1.080 987 Y CB 3.311 41.782 38.460 0.019 0.000 1.190 987 Y HN -0.182 8.249 8.280 0.251 0.000 0.446 988 G N 3.706 112.302 108.800 -0.340 0.000 2.322 988 G HA2 0.019 3.912 3.960 -0.111 0.000 0.309 988 G HA3 0.019 3.836 3.960 -0.237 0.000 0.309 988 G C -1.113 173.483 174.900 -0.506 0.000 1.121 988 G CA -1.029 43.906 45.100 -0.276 0.000 0.886 988 G HN 0.084 8.041 8.290 -0.556 0.000 0.447 989 D N 3.783 124.065 120.400 -0.198 0.000 2.425 989 D HA 0.032 4.635 4.640 -0.062 0.000 0.247 989 D C -0.874 175.353 176.300 -0.122 0.000 1.147 989 D CA -1.011 52.931 54.000 -0.097 0.000 0.879 989 D CB 0.714 41.540 40.800 0.044 0.000 1.179 989 D HN -0.110 8.212 8.370 -0.080 0.000 0.456 990 P HA 0.408 4.772 4.420 -0.094 0.000 0.213 990 P C -0.377 176.904 177.300 -0.032 0.000 1.840 990 P CA -0.645 62.408 63.100 -0.078 0.000 1.192 990 P CB -0.225 31.427 31.700 -0.080 0.000 1.717 991 E N 1.959 122.139 120.200 -0.034 0.000 4.079 991 E HA -0.450 3.879 4.350 -0.034 0.000 0.188 991 E C -0.649 175.932 176.600 -0.030 0.000 1.200 991 E CA 1.872 58.248 56.400 -0.040 0.000 2.371 991 E CB -1.454 28.209 29.700 -0.062 0.000 1.792 991 E HN 0.145 8.482 8.360 -0.037 0.000 0.412 992 L N -3.164 118.038 121.223 -0.034 0.000 3.781 992 L HA -0.446 3.886 4.340 -0.014 0.000 0.426 992 L C -1.458 175.395 176.870 -0.030 0.000 1.197 992 L CA 0.482 55.322 54.840 -0.000 0.000 0.907 992 L CB -1.772 40.337 42.059 0.084 0.000 1.812 992 L HN -0.068 8.068 8.230 -0.036 0.073 0.956 993 E N -1.091 119.010 120.200 -0.165 0.000 2.171 993 E HA 0.144 4.490 4.350 -0.006 0.000 0.271 993 E C -0.954 175.447 176.600 -0.331 0.000 0.916 993 E CA -0.643 55.682 56.400 -0.126 0.000 0.774 993 E CB 2.000 31.656 29.700 -0.073 0.000 1.128 993 E HN -0.264 7.945 8.360 -0.184 0.041 0.403 994 H N 2.270 121.345 119.070 0.009 0.000 2.860 994 H HA 0.208 4.768 4.556 0.007 0.000 0.312 994 H C -0.398 174.933 175.328 0.006 0.000 0.995 994 H CA -0.198 55.854 56.048 0.007 0.000 1.311 994 H CB 0.215 29.981 29.762 0.007 0.000 1.478 994 H HN 0.440 8.799 8.280 0.132 0.000 0.508 995 A N 0.000 122.864 122.820 0.073 0.000 2.254 995 A HA 0.000 4.338 4.320 0.030 0.000 0.244 995 A CA 0.000 52.066 52.037 0.048 0.000 0.836 995 A CB 0.000 19.033 19.000 0.055 0.000 0.831 995 A HN 0.000 8.172 8.150 0.036 0.000 0.486