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 2cal_1_A DATA FIRST_RESID 1003 DATA SEQUENCE LDTTWKEATL PQVKAMLEKD TGKVSGDTVT YSGKTVHVVA AAVLPGFPFP DATA SEQUENCE SFEVHDKKNP TLEIPAGATV DVTFINTNKG FGHSFDITKK GPPYAVMPVI DATA SEQUENCE DPIVAGTGFS PVPKDGKFGY TDFTWHPTAG TYYYVCQIPG MAATGMFGKI DATA SEQUENCE VVK 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 1003 L HA 0.000 4.223 4.340 -0.196 0.000 0.249 1003 L C 0.000 176.788 176.870 -0.136 0.000 1.165 1003 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 1003 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 1004 D N 0.284 120.560 120.400 -0.207 0.000 2.339 1004 D HA 0.075 4.617 4.640 -0.163 0.000 0.256 1004 D C -0.319 175.873 176.300 -0.180 0.000 1.214 1004 D CA 0.304 54.181 54.000 -0.206 0.000 0.877 1004 D CB 1.002 41.647 40.800 -0.258 0.000 1.111 1004 D HN 0.085 8.285 8.370 -0.284 0.000 0.478 1005 T N 3.179 117.661 114.554 -0.120 0.000 3.337 1005 T HA 0.245 4.751 4.350 0.261 0.000 0.299 1005 T C -0.609 174.091 174.700 -0.000 0.000 0.998 1005 T CA -1.505 60.644 62.100 0.081 0.000 0.948 1005 T CB 0.468 69.435 68.868 0.165 0.000 1.170 1005 T HN 0.259 8.428 8.240 -0.118 0.000 0.508 1006 T N 5.930 120.290 114.554 -0.324 0.000 2.771 1006 T HA 0.249 4.593 4.350 -0.010 0.000 0.281 1006 T C -1.836 172.563 174.700 -0.501 0.000 0.982 1006 T CA 0.262 62.221 62.100 -0.236 0.000 0.978 1006 T CB 1.406 70.182 68.868 -0.152 0.000 0.930 1006 T HN -0.420 7.846 8.240 -0.405 -0.268 0.447 1007 W N 3.476 124.745 121.300 -0.051 0.000 2.936 1007 W HA 0.348 5.062 4.660 -0.152 -0.146 0.338 1007 W C -1.078 175.332 176.519 -0.183 0.000 1.121 1007 W CA -1.358 55.920 57.345 -0.111 0.000 1.209 1007 W CB 2.842 32.281 29.460 -0.036 0.000 1.420 1007 W HN -0.018 8.264 8.180 0.170 0.000 0.516 1008 K N 0.501 120.809 120.400 -0.154 0.000 2.306 1008 K HA 0.497 4.781 4.320 -0.060 0.000 0.236 1008 K C -1.235 175.341 176.600 -0.040 0.000 1.013 1008 K CA -2.278 53.880 56.287 -0.216 0.000 0.857 1008 K CB 2.670 34.893 32.500 -0.460 0.000 1.214 1008 K HN 0.562 8.631 8.250 -0.301 0.000 0.449 1009 E N -1.037 119.245 120.200 0.136 0.000 2.212 1009 E HA 0.501 5.194 4.350 0.280 -0.175 0.268 1009 E C -0.797 176.010 176.600 0.346 0.000 0.902 1009 E CA -1.658 54.885 56.400 0.239 0.000 0.779 1009 E CB 2.840 32.611 29.700 0.118 0.000 1.172 1009 E HN 0.073 8.503 8.360 0.116 0.000 0.409 1010 A N 4.596 127.624 122.820 0.347 0.000 2.386 1010 A HA 0.647 5.271 4.320 0.205 -0.181 0.311 1010 A C -1.128 176.593 177.584 0.229 0.000 1.068 1010 A CA -1.748 50.436 52.037 0.245 0.000 0.743 1010 A CB 3.497 22.562 19.000 0.109 0.000 1.258 1010 A HN 0.650 9.009 8.150 0.349 0.000 0.429 1011 T N 0.820 115.466 114.554 0.153 0.000 2.788 1011 T HA 0.137 4.592 4.350 0.175 0.000 0.287 1011 T C 1.256 176.078 174.700 0.203 0.000 1.007 1011 T CA -1.681 60.517 62.100 0.163 0.000 1.005 1011 T CB 1.663 70.585 68.868 0.091 0.000 1.012 1011 T HN 0.099 8.714 8.240 0.117 -0.305 0.530 1012 L N 0.133 121.490 121.223 0.224 0.000 2.012 1012 L HA -0.062 4.344 4.340 0.109 0.000 0.210 1012 L C -0.779 176.113 176.870 0.036 0.000 1.073 1012 L CA 4.988 59.910 54.840 0.137 0.000 0.748 1012 L CB -2.253 39.900 42.059 0.157 0.000 0.891 1012 L HN 0.887 9.253 8.230 0.226 0.000 0.431 1013 P HA -0.285 4.130 4.420 -0.008 0.000 0.216 1013 P C 1.707 178.993 177.300 -0.023 0.000 1.150 1013 P CA 2.473 65.574 63.100 0.001 0.000 0.837 1013 P CB -0.725 30.980 31.700 0.008 0.000 0.786 1014 Q N -1.546 118.244 119.800 -0.016 0.000 2.084 1014 Q HA -0.300 4.001 4.340 -0.066 0.000 0.202 1014 Q C 2.786 178.714 176.000 -0.120 0.000 0.978 1014 Q CA 3.098 58.864 55.803 -0.061 0.000 0.844 1014 Q CB -0.264 28.448 28.738 -0.043 0.000 0.898 1014 Q HN -0.733 7.535 8.270 0.012 0.009 0.426 1015 V N 0.396 120.249 119.914 -0.103 0.000 2.295 1015 V HA -0.515 3.479 4.120 -0.210 0.000 0.246 1015 V C 1.730 177.733 176.094 -0.151 0.000 1.049 1015 V CA 4.096 66.298 62.300 -0.163 0.000 1.024 1015 V CB -0.750 30.954 31.823 -0.198 0.000 0.648 1015 V HN 0.005 8.166 8.190 -0.048 0.000 0.447 1016 K N -1.165 119.168 120.400 -0.112 0.000 2.063 1016 K HA -0.363 3.895 4.320 -0.103 0.000 0.208 1016 K C 1.621 178.162 176.600 -0.097 0.000 1.048 1016 K CA 2.910 59.140 56.287 -0.095 0.000 0.928 1016 K CB -0.980 31.482 32.500 -0.063 0.000 0.713 1016 K HN -0.254 7.940 8.250 -0.094 0.000 0.442 1017 A N -1.615 121.150 122.820 -0.093 0.000 1.902 1017 A HA -0.304 4.133 4.320 -0.080 -0.166 0.217 1017 A C 2.524 180.040 177.584 -0.115 0.000 1.181 1017 A CA 2.879 54.861 52.037 -0.092 0.000 0.623 1017 A CB -0.602 18.350 19.000 -0.080 0.000 0.818 1017 A HN -0.441 7.657 8.150 -0.087 0.000 0.443 1018 M N -1.484 118.027 119.600 -0.147 0.000 2.200 1018 M HA -0.386 4.006 4.480 -0.146 0.000 0.265 1018 M C 2.429 178.644 176.300 -0.142 0.000 1.066 1018 M CA 3.993 59.196 55.300 -0.162 0.000 1.127 1018 M CB -0.002 32.454 32.600 -0.240 0.000 1.379 1018 M HN -0.410 7.786 8.290 -0.158 0.000 0.420 1019 L N -1.848 119.288 121.223 -0.145 0.000 2.127 1019 L HA -0.338 3.920 4.340 -0.137 0.000 0.211 1019 L C 2.058 178.831 176.870 -0.162 0.000 1.089 1019 L CA 2.716 57.470 54.840 -0.144 0.000 0.757 1019 L CB -0.718 41.257 42.059 -0.141 0.000 0.899 1019 L HN -0.172 7.969 8.230 -0.148 0.000 0.434 1020 E N -4.701 115.411 120.200 -0.146 0.000 2.511 1020 E HA -0.180 4.048 4.350 -0.203 0.000 0.196 1020 E C 0.738 177.262 176.600 -0.127 0.000 1.066 1020 E CA 1.303 57.612 56.400 -0.152 0.000 0.871 1020 E CB -0.631 29.002 29.700 -0.112 0.000 0.863 1020 E HN -0.624 7.633 8.360 -0.131 0.025 0.520 1021 K N -2.482 117.853 120.400 -0.108 0.000 2.374 1021 K HA 0.162 4.432 4.320 -0.083 0.000 0.196 1021 K C -0.278 176.310 176.600 -0.021 0.000 1.023 1021 K CA -1.447 54.791 56.287 -0.082 0.000 1.103 1021 K CB -0.367 32.073 32.500 -0.101 0.000 0.848 1021 K HN -0.476 7.523 8.250 -0.114 0.183 0.528 1022 D N -0.202 120.190 120.400 -0.014 0.000 2.450 1022 D HA -0.179 4.768 4.640 0.182 -0.198 0.247 1022 D C 1.231 177.653 176.300 0.204 0.000 1.162 1022 D CA 1.314 55.392 54.000 0.130 0.000 0.879 1022 D CB 0.740 41.613 40.800 0.122 0.000 1.163 1022 D HN -0.821 7.442 8.370 -0.082 0.057 0.472 1023 T N 3.320 118.045 114.554 0.284 0.000 3.188 1023 T HA 0.129 4.567 4.350 0.146 0.000 0.250 1023 T C 0.541 175.251 174.700 0.016 0.000 1.077 1023 T CA -0.309 61.908 62.100 0.196 0.000 0.967 1023 T CB 0.254 69.273 68.868 0.251 0.000 1.006 1023 T HN 0.072 8.543 8.240 0.385 0.000 0.552 1024 G N 1.532 110.184 108.800 -0.246 0.000 2.599 1024 G HA2 0.036 3.258 3.960 -1.230 0.000 0.264 1024 G HA3 0.036 3.539 3.960 -1.011 -0.149 0.264 1024 G C -1.846 172.693 174.900 -0.602 0.000 1.200 1024 G CA -0.770 43.821 45.100 -0.849 0.000 0.896 1024 G HN -0.467 8.037 8.290 0.004 -0.211 0.536 1025 K N 0.584 120.662 120.400 -0.537 0.000 2.376 1025 K HA 0.333 4.399 4.320 -0.424 0.000 0.257 1025 K C -1.299 175.085 176.600 -0.361 0.000 0.939 1025 K CA -1.284 54.767 56.287 -0.392 0.000 0.809 1025 K CB 2.514 34.883 32.500 -0.218 0.000 1.121 1025 K HN 0.072 7.993 8.250 -0.549 0.000 0.425 1026 V N 6.423 126.136 119.914 -0.334 0.000 2.509 1026 V HA 0.609 4.800 4.120 -0.198 -0.189 0.284 1026 V C 0.271 176.300 176.094 -0.108 0.000 1.047 1026 V CA -0.759 61.417 62.300 -0.207 0.000 0.952 1026 V CB 0.603 32.326 31.823 -0.167 0.000 0.988 1026 V HN 0.339 8.317 8.190 -0.354 0.000 0.469 1027 S N 6.991 122.650 115.700 -0.068 0.000 2.736 1027 S HA 0.236 4.688 4.470 -0.030 0.000 0.285 1027 S C 0.067 174.661 174.600 -0.010 0.000 1.163 1027 S CA -0.677 57.503 58.200 -0.033 0.000 1.025 1027 S CB 0.813 63.995 63.200 -0.030 0.000 1.030 1027 S HN 0.213 8.482 8.310 -0.068 0.000 0.486 1028 G N 8.777 117.579 108.800 0.003 0.000 2.591 1028 G HA2 -0.314 3.657 3.960 0.018 0.000 0.298 1028 G HA3 -0.314 3.659 3.960 0.021 0.000 0.298 1028 G C -1.167 173.750 174.900 0.029 0.000 1.195 1028 G CA 1.088 46.199 45.100 0.018 0.000 0.989 1028 G HN 0.409 8.700 8.290 0.001 0.000 0.551 1029 D N 5.239 125.661 120.400 0.038 0.000 2.525 1029 D HA 0.269 4.946 4.640 0.062 0.000 0.229 1029 D C -1.508 174.829 176.300 0.060 0.000 1.202 1029 D CA -0.202 53.831 54.000 0.055 0.000 0.828 1029 D CB -0.117 40.719 40.800 0.060 0.000 1.008 1029 D HN 0.162 8.553 8.370 0.035 0.000 0.493 1030 T N 2.738 117.314 114.554 0.038 0.000 2.829 1030 T HA 0.499 5.059 4.350 0.068 -0.170 0.280 1030 T C -1.672 173.022 174.700 -0.009 0.000 0.999 1030 T CA -0.314 61.808 62.100 0.037 0.000 0.983 1030 T CB 2.683 71.568 68.868 0.029 0.000 0.968 1030 T HN -0.436 7.731 8.240 0.024 0.086 0.446 1031 V N 7.280 127.194 119.914 -0.001 0.000 2.378 1031 V HA 0.426 4.587 4.120 -0.205 -0.164 0.288 1031 V C -1.203 174.795 176.094 -0.161 0.000 1.016 1031 V CA -1.624 60.599 62.300 -0.128 0.000 0.840 1031 V CB 0.956 32.717 31.823 -0.103 0.000 0.994 1031 V HN 0.770 8.996 8.190 0.060 0.000 0.431 1032 T N 10.288 124.678 114.554 -0.273 0.000 2.794 1032 T HA 0.426 4.910 4.350 -0.012 -0.141 0.280 1032 T C -0.744 173.769 174.700 -0.312 0.000 0.987 1032 T CA -0.135 61.869 62.100 -0.160 0.000 0.993 1032 T CB 1.467 70.282 68.868 -0.088 0.000 0.939 1032 T HN 0.692 8.745 8.240 -0.311 0.000 0.449 1033 Y N 6.881 127.167 120.300 -0.023 0.000 2.496 1033 Y HA 0.191 4.730 4.550 -0.018 0.000 0.331 1033 Y C -0.798 175.086 175.900 -0.027 0.000 1.140 1033 Y CA -1.565 56.522 58.100 -0.023 0.000 1.166 1033 Y CB 2.867 41.310 38.460 -0.028 0.000 1.249 1033 Y HN 0.496 8.913 8.280 0.229 0.000 0.479 1034 S N 0.234 116.012 115.700 0.130 0.000 2.570 1034 S HA 0.264 4.764 4.470 0.050 0.000 0.270 1034 S C -0.743 173.888 174.600 0.051 0.000 1.149 1034 S CA -0.539 57.697 58.200 0.059 0.000 0.837 1034 S CB 2.567 65.783 63.200 0.026 0.000 1.124 1034 S HN 0.361 8.768 8.310 0.162 0.000 0.465 1035 G N 1.005 109.819 108.800 0.023 0.000 2.525 1035 G HA2 -0.205 3.772 3.960 0.028 0.000 0.685 1035 G HA3 -0.205 3.762 3.960 0.013 0.000 0.685 1035 G C -1.182 173.711 174.900 -0.011 0.000 1.290 1035 G CA -0.618 44.490 45.100 0.015 0.000 0.915 1035 G HN -0.064 8.235 8.290 0.015 0.000 0.548 1036 K N -1.657 118.736 120.400 -0.012 0.000 2.062 1036 K HA -0.122 4.178 4.320 -0.033 0.000 0.205 1036 K C -0.347 176.212 176.600 -0.069 0.000 1.051 1036 K CA 1.456 57.725 56.287 -0.029 0.000 0.941 1036 K CB 0.586 33.080 32.500 -0.010 0.000 0.719 1036 K HN 0.068 8.320 8.250 0.002 0.000 0.440 1037 T N -2.281 112.227 114.554 -0.078 0.000 2.824 1037 T HA 0.721 5.129 4.350 -0.234 -0.198 0.282 1037 T C -0.692 173.851 174.700 -0.261 0.000 0.993 1037 T CA -0.931 61.051 62.100 -0.196 0.000 0.967 1037 T CB 2.207 70.969 68.868 -0.175 0.000 0.960 1037 T HN -0.776 7.444 8.240 -0.034 0.000 0.441 1038 V N 1.195 120.883 119.914 -0.376 0.000 2.769 1038 V HA 0.424 4.491 4.120 -0.089 0.000 0.312 1038 V C -2.280 173.485 176.094 -0.547 0.000 1.058 1038 V CA -2.762 59.373 62.300 -0.275 0.000 0.952 1038 V CB 2.444 34.199 31.823 -0.113 0.000 1.019 1038 V HN 0.755 8.714 8.190 -0.384 0.000 0.445 1039 H N 3.770 122.829 119.070 -0.018 0.000 2.762 1039 H HA 0.580 5.244 4.556 -0.129 -0.186 0.310 1039 H C -0.842 174.472 175.328 -0.024 0.000 1.004 1039 H CA -1.720 54.292 56.048 -0.058 0.000 1.267 1039 H CB 1.877 31.627 29.762 -0.020 0.000 1.437 1039 H HN 0.065 8.463 8.280 0.197 0.000 0.498 1040 V N 7.183 127.018 119.914 -0.132 0.000 2.383 1040 V HA 0.264 4.604 4.120 0.042 -0.194 0.275 1040 V C -1.538 174.472 176.094 -0.140 0.000 1.036 1040 V CA -1.060 61.149 62.300 -0.152 0.000 0.889 1040 V CB 0.348 31.941 31.823 -0.383 0.000 0.985 1040 V HN 0.449 8.500 8.190 -0.232 0.000 0.459 1041 V N 8.401 128.283 119.914 -0.052 0.000 2.376 1041 V HA 0.498 4.710 4.120 -0.148 -0.181 0.287 1041 V C -1.742 174.296 176.094 -0.094 0.000 1.015 1041 V CA -1.801 60.439 62.300 -0.100 0.000 0.834 1041 V CB 0.563 32.340 31.823 -0.077 0.000 1.001 1041 V HN 0.123 8.632 8.190 0.038 -0.297 0.428 1042 A N 7.337 130.078 122.820 -0.132 0.000 2.340 1042 A HA 0.994 5.493 4.320 -0.006 -0.183 0.331 1042 A C -2.456 175.202 177.584 0.124 0.000 1.140 1042 A CA -2.604 49.418 52.037 -0.026 0.000 0.801 1042 A CB 3.983 22.877 19.000 -0.178 0.000 1.234 1042 A HN 0.715 8.756 8.150 -0.181 0.000 0.469 1043 A N 0.655 123.577 122.820 0.170 0.000 2.435 1043 A HA 1.061 5.623 4.320 0.026 -0.226 0.304 1043 A C -2.085 175.660 177.584 0.269 0.000 1.064 1043 A CA -2.342 49.761 52.037 0.109 0.000 0.727 1043 A CB 3.960 22.920 19.000 -0.067 0.000 1.284 1043 A HN 0.524 8.767 8.150 0.155 0.000 0.415 1044 A N 3.084 126.030 122.820 0.209 0.000 2.310 1044 A HA 0.367 4.680 4.320 -0.012 0.000 0.300 1044 A C -0.529 176.991 177.584 -0.106 0.000 1.269 1044 A CA -1.595 50.462 52.037 0.034 0.000 0.909 1044 A CB 0.517 19.548 19.000 0.053 0.000 1.144 1044 A HN 0.151 8.345 8.150 0.074 0.000 0.540 1045 V N 0.996 120.818 119.914 -0.153 0.000 5.842 1045 V HA -0.531 3.685 4.120 -0.042 -0.122 0.251 1045 V C -0.453 175.649 176.094 0.012 0.000 0.667 1045 V CA 1.151 63.417 62.300 -0.056 0.000 0.844 1045 V CB -2.684 29.140 31.823 0.002 0.000 0.924 1045 V HN 0.111 8.192 8.190 -0.182 0.000 0.443 1046 L N 5.884 127.086 121.223 -0.035 0.000 2.483 1046 L HA 0.064 4.383 4.340 -0.036 0.000 0.275 1046 L C -0.846 176.147 176.870 0.205 0.000 1.220 1046 L CA -0.886 53.966 54.840 0.020 0.000 0.833 1046 L CB -0.186 41.834 42.059 -0.065 0.000 1.102 1046 L HN -0.218 8.209 8.230 -0.133 -0.276 0.490 1047 P HA -0.151 4.342 4.420 0.121 0.000 0.260 1047 P C 0.210 177.609 177.300 0.166 0.000 1.172 1047 P CA 1.682 64.863 63.100 0.135 0.000 0.760 1047 P CB -0.151 31.596 31.700 0.078 0.000 0.773 1048 G N 1.745 110.611 108.800 0.110 0.000 2.199 1048 G HA2 -0.376 3.556 3.960 -0.047 0.000 0.254 1048 G HA3 -0.376 3.590 3.960 0.010 0.000 0.254 1048 G C -0.286 174.593 174.900 -0.034 0.000 0.982 1048 G CA -0.233 44.874 45.100 0.012 0.000 0.632 1048 G HN 0.358 8.716 8.290 0.112 0.000 0.529 1049 F N 2.493 122.457 119.950 0.022 0.000 2.380 1049 F HA 0.159 4.698 4.527 0.020 0.000 0.325 1049 F C -1.294 174.525 175.800 0.031 0.000 1.136 1049 F CA -1.751 56.262 58.000 0.022 0.000 1.171 1049 F CB 0.343 39.353 39.000 0.016 0.000 1.230 1049 F HN -0.525 7.938 8.300 0.404 0.079 0.554 1050 P HA -0.028 4.465 4.420 0.123 0.000 0.264 1050 P C -1.866 175.508 177.300 0.123 0.000 1.193 1050 P CA -0.015 63.166 63.100 0.135 0.000 0.763 1050 P CB 0.400 32.155 31.700 0.092 0.000 0.810 1051 F N 3.286 123.229 119.950 -0.012 0.000 2.394 1051 F HA 0.196 4.661 4.527 -0.104 0.000 0.340 1051 F C -1.822 173.938 175.800 -0.067 0.000 1.105 1051 F CA -2.932 55.026 58.000 -0.070 0.000 1.124 1051 F CB 1.765 40.714 39.000 -0.085 0.000 1.145 1051 F HN -0.052 8.394 8.300 0.242 0.000 0.505 1052 P HA 0.245 3.965 4.420 -1.167 0.000 0.294 1052 P C -2.597 174.391 177.300 -0.519 0.000 1.294 1052 P CA -0.696 61.794 63.100 -1.017 0.000 0.827 1052 P CB 1.871 32.831 31.700 -1.234 0.000 0.992 1053 S N -0.934 114.479 115.700 -0.479 0.000 2.588 1053 S HA 0.013 4.287 4.470 -0.325 0.000 0.269 1053 S C -2.226 172.157 174.600 -0.361 0.000 1.157 1053 S CA -0.533 57.476 58.200 -0.319 0.000 0.824 1053 S CB 2.726 65.861 63.200 -0.108 0.000 1.126 1053 S HN -0.277 7.710 8.310 -0.539 0.000 0.464 1054 F N -1.059 118.891 119.950 -0.000 0.000 2.422 1054 F HA 0.598 5.347 4.527 0.075 -0.177 0.333 1054 F C -0.152 175.651 175.800 0.006 0.000 1.095 1054 F CA -0.945 57.113 58.000 0.097 0.000 1.038 1054 F CB 2.247 41.458 39.000 0.350 0.000 1.156 1054 F HN 0.403 9.094 8.300 0.127 -0.314 0.483 1055 E N 1.404 121.667 120.200 0.105 0.000 2.183 1055 E HA 0.928 5.453 4.350 -0.101 -0.235 0.271 1055 E C -0.906 175.693 176.600 -0.002 0.000 0.919 1055 E CA -1.669 54.659 56.400 -0.120 0.000 0.781 1055 E CB 2.665 32.032 29.700 -0.554 0.000 1.140 1055 E HN 0.576 9.022 8.360 0.142 0.000 0.402 1056 V N 2.477 122.404 119.914 0.022 0.000 2.569 1056 V HA 0.458 4.751 4.120 0.025 -0.158 0.301 1056 V C 0.031 176.195 176.094 0.117 0.000 1.044 1056 V CA -1.683 60.653 62.300 0.059 0.000 0.874 1056 V CB 2.052 33.925 31.823 0.082 0.000 1.002 1056 V HN 0.192 8.397 8.190 0.025 0.000 0.424 1057 H N 9.206 128.269 119.070 -0.010 0.000 2.741 1057 H HA -0.416 4.131 4.556 -0.015 0.000 0.305 1057 H C -0.746 174.582 175.328 0.000 0.000 1.169 1057 H CA 1.387 57.428 56.048 -0.011 0.000 1.144 1057 H CB -0.725 29.023 29.762 -0.024 0.000 1.397 1057 H HN 1.123 9.424 8.280 0.034 0.000 0.409 1058 D N -7.910 112.509 120.400 0.030 0.000 3.076 1058 D HA -0.340 4.292 4.640 -0.014 0.000 0.218 1058 D C -1.359 175.034 176.300 0.156 0.000 1.156 1058 D CA 1.911 55.956 54.000 0.075 0.000 0.921 1058 D CB -0.280 40.609 40.800 0.149 0.000 1.113 1058 D HN 0.370 8.694 8.370 -0.038 0.024 0.418 1059 K N -1.072 119.388 120.400 0.099 0.000 2.203 1059 K HA 0.285 4.734 4.320 0.215 0.000 0.251 1059 K C -0.802 175.853 176.600 0.091 0.000 0.944 1059 K CA -2.344 54.030 56.287 0.144 0.000 0.829 1059 K CB 1.771 34.349 32.500 0.130 0.000 1.125 1059 K HN -0.411 7.709 8.250 0.075 0.175 0.430 1060 K N 3.177 123.671 120.400 0.157 0.000 2.312 1060 K HA 0.049 4.689 4.320 0.076 -0.275 0.287 1060 K C 0.056 176.732 176.600 0.127 0.000 1.062 1060 K CA 0.439 56.806 56.287 0.133 0.000 0.934 1060 K CB 0.237 32.854 32.500 0.194 0.000 1.027 1060 K HN 0.442 8.815 8.250 0.205 0.000 0.478 1061 N N 2.958 121.762 118.700 0.173 0.000 2.707 1061 N HA -0.329 4.638 4.740 0.377 0.000 0.253 1061 N C -2.287 173.344 175.510 0.202 0.000 0.998 1061 N CA 0.902 54.075 53.050 0.204 0.000 0.751 1061 N CB -2.060 36.421 38.487 -0.011 0.000 0.920 1061 N HN 0.268 8.764 8.380 0.194 0.000 0.539 1062 P HA -0.001 4.596 4.420 0.146 -0.090 0.274 1062 P C 0.077 177.531 177.300 0.257 0.000 1.237 1062 P CA -0.324 62.895 63.100 0.198 0.000 0.793 1062 P CB 1.136 32.936 31.700 0.166 0.000 0.977 1063 T N 3.636 118.300 114.554 0.183 0.000 2.794 1063 T HA 0.325 5.031 4.350 0.236 -0.215 0.296 1063 T C -0.317 174.507 174.700 0.206 0.000 0.949 1063 T CA 1.391 63.607 62.100 0.194 0.000 1.101 1063 T CB 0.397 69.342 68.868 0.129 0.000 0.905 1063 T HN -0.010 8.315 8.240 0.142 0.000 0.516 1064 L N 7.426 128.806 121.223 0.261 0.000 2.276 1064 L HA 0.463 5.174 4.340 0.314 -0.182 0.286 1064 L C -0.886 176.123 176.870 0.233 0.000 1.061 1064 L CA -0.803 54.210 54.840 0.287 0.000 0.807 1064 L CB 0.359 42.586 42.059 0.281 0.000 1.177 1064 L HN 0.555 8.962 8.230 0.296 0.000 0.429 1065 E N 4.040 124.380 120.200 0.233 0.000 2.081 1065 E HA 0.541 5.132 4.350 0.133 -0.161 0.276 1065 E C -1.262 175.456 176.600 0.196 0.000 0.950 1065 E CA -1.426 55.070 56.400 0.161 0.000 0.776 1065 E CB 1.175 30.934 29.700 0.098 0.000 1.094 1065 E HN 0.316 8.830 8.360 0.257 0.000 0.402 1066 I N 5.319 125.959 120.570 0.116 0.000 2.433 1066 I HA 0.408 4.637 4.170 0.097 0.000 0.292 1066 I C -2.600 173.516 176.117 -0.003 0.000 1.001 1066 I CA -3.567 57.759 61.300 0.044 0.000 1.119 1066 I CB 2.995 40.953 38.000 -0.069 0.000 1.289 1066 I HN 0.401 8.669 8.210 0.096 0.000 0.438 1067 P HA 0.262 4.836 4.420 -0.012 -0.160 0.276 1067 P C -0.497 176.762 177.300 -0.069 0.000 1.230 1067 P CA -1.253 61.831 63.100 -0.027 0.000 0.776 1067 P CB 0.014 31.703 31.700 -0.019 0.000 0.888 1068 A N 3.430 126.218 122.820 -0.053 0.000 2.540 1068 A HA -0.386 3.878 4.320 -0.094 0.000 0.239 1068 A C 1.234 178.776 177.584 -0.070 0.000 1.061 1068 A CA 1.083 53.080 52.037 -0.067 0.000 0.758 1068 A CB -0.043 18.936 19.000 -0.035 0.000 0.991 1068 A HN 0.077 8.098 8.150 -0.033 0.109 0.502 1069 G N 2.511 111.257 108.800 -0.090 0.000 2.199 1069 G HA2 -0.457 3.474 3.960 -0.049 0.000 0.254 1069 G HA3 -0.457 3.469 3.960 -0.057 0.000 0.254 1069 G C -0.563 174.287 174.900 -0.084 0.000 0.982 1069 G CA -0.337 44.722 45.100 -0.069 0.000 0.632 1069 G HN 0.709 8.933 8.290 -0.110 0.000 0.529 1070 A N 1.937 124.677 122.820 -0.133 0.000 2.407 1070 A HA 0.089 4.471 4.320 -0.118 -0.132 0.248 1070 A C -0.419 177.010 177.584 -0.259 0.000 1.082 1070 A CA -0.294 51.647 52.037 -0.161 0.000 0.785 1070 A CB 1.113 20.013 19.000 -0.166 0.000 1.020 1070 A HN -0.583 7.410 8.150 -0.143 0.072 0.489 1071 T N 4.183 118.575 114.554 -0.270 0.000 2.851 1071 T HA 0.019 3.931 4.350 -0.729 0.000 0.298 1071 T C -0.794 173.649 174.700 -0.429 0.000 0.977 1071 T CA 1.244 63.062 62.100 -0.471 0.000 1.126 1071 T CB 0.323 68.984 68.868 -0.344 0.000 0.916 1071 T HN -0.127 7.999 8.240 -0.190 0.000 0.529 1072 V N 7.882 127.528 119.914 -0.447 0.000 2.334 1072 V HA 0.198 4.219 4.120 -0.377 -0.127 0.281 1072 V C -1.851 174.064 176.094 -0.298 0.000 1.016 1072 V CA -1.626 60.474 62.300 -0.334 0.000 0.832 1072 V CB 0.328 32.039 31.823 -0.186 0.000 0.999 1072 V HN 0.421 8.294 8.190 -0.528 0.000 0.439 1073 D N 8.588 128.765 120.400 -0.371 0.000 2.373 1073 D HA 0.351 4.944 4.640 -0.299 -0.132 0.227 1073 D C -0.964 175.110 176.300 -0.376 0.000 1.091 1073 D CA -0.938 52.866 54.000 -0.325 0.000 0.840 1073 D CB 1.336 41.986 40.800 -0.250 0.000 1.060 1073 D HN 0.384 8.489 8.370 -0.442 0.000 0.502 1074 V N 5.862 125.418 119.914 -0.597 0.000 2.427 1074 V HA 0.543 4.511 4.120 -0.563 -0.186 0.286 1074 V C -0.420 175.315 176.094 -0.597 0.000 1.034 1074 V CA -1.537 60.304 62.300 -0.765 0.000 0.893 1074 V CB 1.050 32.050 31.823 -1.370 0.000 0.982 1074 V HN 0.570 8.347 8.190 -0.688 0.000 0.452 1075 T N 10.055 124.392 114.554 -0.362 0.000 2.779 1075 T HA 0.593 5.061 4.350 -0.113 -0.187 0.280 1075 T C -1.850 172.783 174.700 -0.113 0.000 0.987 1075 T CA -0.078 61.925 62.100 -0.161 0.000 0.966 1075 T CB 1.374 70.196 68.868 -0.076 0.000 0.933 1075 T HN 0.641 8.676 8.240 -0.342 0.000 0.442 1076 F N 9.331 129.198 119.950 -0.139 0.000 2.493 1076 F HA 0.891 5.530 4.527 -0.161 -0.209 0.329 1076 F C -2.829 173.109 175.800 0.229 0.000 1.126 1076 F CA -2.825 55.143 58.000 -0.053 0.000 0.937 1076 F CB 3.783 42.760 39.000 -0.038 0.000 1.146 1076 F HN 0.463 8.849 8.300 0.143 0.000 0.442 1077 I N 7.011 127.310 120.570 -0.452 0.000 2.436 1077 I HA 0.319 4.583 4.170 -0.089 -0.148 0.289 1077 I C -2.181 173.617 176.117 -0.532 0.000 1.010 1077 I CA -1.293 59.823 61.300 -0.307 0.000 1.098 1077 I CB 3.106 41.021 38.000 -0.142 0.000 1.266 1077 I HN 0.455 8.441 8.210 -0.373 0.000 0.434 1078 N N 6.498 125.023 118.700 -0.293 0.000 2.485 1078 N HA 0.234 4.896 4.740 -0.129 0.000 0.243 1078 N C -0.121 175.457 175.510 0.114 0.000 0.987 1078 N CA -0.530 52.467 53.050 -0.089 0.000 0.940 1078 N CB 1.642 40.155 38.487 0.044 0.000 1.122 1078 N HN 0.058 8.360 8.380 -0.130 0.000 0.509 1079 T N 1.087 115.661 114.554 0.034 0.000 3.086 1079 T HA -0.013 4.338 4.350 0.001 0.000 0.250 1079 T C -0.260 174.564 174.700 0.205 0.000 1.074 1079 T CA 0.249 62.333 62.100 -0.026 0.000 0.988 1079 T CB 0.368 69.043 68.868 -0.322 0.000 0.988 1079 T HN -0.359 7.874 8.240 -0.012 0.000 0.530 1080 N N 2.284 121.158 118.700 0.290 0.000 2.462 1080 N HA -0.000 4.913 4.740 0.289 0.000 0.242 1080 N C -0.880 174.882 175.510 0.420 0.000 1.010 1080 N CA -1.178 52.086 53.050 0.356 0.000 0.939 1080 N CB 0.104 38.850 38.487 0.432 0.000 1.127 1080 N HN -0.563 7.937 8.380 0.304 0.063 0.509 1081 K N 6.142 126.747 120.400 0.342 0.000 2.489 1081 K HA -0.254 4.196 4.320 0.216 0.000 0.278 1081 K C 0.939 177.697 176.600 0.262 0.000 1.000 1081 K CA 2.029 58.467 56.287 0.253 0.000 1.012 1081 K CB 0.129 32.736 32.500 0.177 0.000 0.903 1081 K HN 0.250 8.687 8.250 0.311 0.000 0.485 1082 G N 2.040 110.890 108.800 0.083 0.000 2.176 1082 G HA2 -0.398 3.420 3.960 -0.236 0.000 0.253 1082 G HA3 -0.398 3.454 3.960 -0.180 0.000 0.253 1082 G C -0.726 173.913 174.900 -0.436 0.000 0.979 1082 G CA 0.275 45.273 45.100 -0.170 0.000 0.641 1082 G HN 0.587 8.915 8.290 0.064 0.000 0.530 1083 F N -1.112 118.824 119.950 -0.023 0.000 2.579 1083 F HA 0.319 4.754 4.527 -0.153 0.000 0.324 1083 F C -1.279 174.432 175.800 -0.148 0.000 1.058 1083 F CA -1.649 56.264 58.000 -0.144 0.000 0.944 1083 F CB 3.057 41.888 39.000 -0.282 0.000 1.245 1083 F HN -0.654 7.751 8.300 0.276 0.061 0.477 1084 G N -0.811 107.973 108.800 -0.027 0.000 4.912 1084 G HA2 0.111 4.068 3.960 -0.004 0.000 0.307 1084 G HA3 0.111 4.172 3.960 0.051 -0.070 0.307 1084 G C -1.141 173.892 174.900 0.222 0.000 1.381 1084 G CA -0.996 44.127 45.100 0.038 0.000 1.057 1084 G HN 0.354 8.605 8.290 -0.065 0.000 0.593 1085 H N 1.108 120.408 119.070 0.383 0.000 3.016 1085 H HA -0.101 4.702 4.556 0.412 0.000 0.345 1085 H C 0.160 175.863 175.328 0.625 0.000 1.066 1085 H CA 1.342 57.668 56.048 0.464 0.000 1.390 1085 H CB 0.457 30.472 29.762 0.421 0.000 1.344 1085 H HN -0.339 8.042 8.280 0.168 0.000 0.605 1086 S N -0.026 116.051 115.700 0.628 0.000 2.704 1086 S HA 0.283 5.074 4.470 0.535 0.000 0.305 1086 S C -1.479 173.212 174.600 0.152 0.000 1.107 1086 S CA -1.532 56.900 58.200 0.387 0.000 0.993 1086 S CB 3.145 66.383 63.200 0.063 0.000 1.110 1086 S HN -0.207 8.450 8.310 0.577 0.000 0.534 1087 F N 1.001 120.736 119.950 -0.360 0.000 2.610 1087 F HA 0.253 4.577 4.527 -0.338 0.000 0.355 1087 F C -2.730 172.871 175.800 -0.331 0.000 1.140 1087 F CA -0.503 57.177 58.000 -0.533 0.000 1.037 1087 F CB 2.804 41.099 39.000 -1.176 0.000 1.287 1087 F HN -0.046 8.238 8.300 -0.027 0.000 0.457 1088 D N 8.612 128.770 120.400 -0.403 0.000 2.629 1088 D HA 0.451 4.897 4.640 -0.322 0.000 0.250 1088 D C -1.524 174.537 176.300 -0.398 0.000 1.126 1088 D CA -0.369 53.428 54.000 -0.338 0.000 0.852 1088 D CB 4.168 44.821 40.800 -0.245 0.000 1.335 1088 D HN 0.015 8.095 8.370 -0.484 0.000 0.518 1089 I N 3.942 124.281 120.570 -0.386 0.000 2.353 1089 I HA 0.639 4.842 4.170 -0.301 -0.214 0.293 1089 I C -0.890 175.133 176.117 -0.156 0.000 0.992 1089 I CA -0.655 60.435 61.300 -0.349 0.000 1.268 1089 I CB 1.722 39.324 38.000 -0.663 0.000 1.387 1089 I HN 0.680 8.650 8.210 -0.400 0.000 0.478 1090 T N 4.725 119.293 114.554 0.024 0.000 2.883 1090 T HA 0.522 4.941 4.350 0.115 0.000 0.301 1090 T C -0.662 174.218 174.700 0.299 0.000 1.158 1090 T CA -2.291 59.889 62.100 0.133 0.000 1.007 1090 T CB 2.963 71.871 68.868 0.068 0.000 1.186 1090 T HN 0.383 8.655 8.240 0.054 0.000 0.499 1091 K N 2.358 122.902 120.400 0.240 0.000 2.418 1091 K HA 0.059 4.483 4.320 0.173 0.000 0.195 1091 K C -0.019 176.713 176.600 0.219 0.000 1.035 1091 K CA 0.818 57.214 56.287 0.181 0.000 1.003 1091 K CB 0.527 33.056 32.500 0.048 0.000 0.793 1091 K HN 0.584 8.950 8.250 0.193 0.000 0.494 1092 K N 1.579 122.075 120.400 0.161 0.000 2.339 1092 K HA -0.034 4.280 4.320 -0.010 0.000 0.286 1092 K C -0.317 176.186 176.600 -0.161 0.000 1.050 1092 K CA -0.445 55.861 56.287 0.033 0.000 0.956 1092 K CB 0.744 33.271 32.500 0.045 0.000 0.990 1092 K HN -0.656 7.641 8.250 0.159 0.048 0.475 1093 G N 3.978 112.454 108.800 -0.541 0.000 2.511 1093 G HA2 0.429 3.654 3.960 -1.224 0.000 0.316 1093 G HA3 0.429 3.123 3.960 -2.109 0.000 0.316 1093 G C -2.054 172.087 174.900 -1.265 0.000 1.210 1093 G CA -2.761 41.559 45.100 -1.300 0.000 0.969 1093 G HN 0.072 8.147 8.290 -0.358 0.000 0.492 1094 P HA 0.253 3.316 4.420 -2.262 0.000 0.274 1094 P C -1.856 174.984 177.300 -0.767 0.000 1.256 1094 P CA -1.407 60.801 63.100 -1.486 0.000 0.795 1094 P CB -0.393 30.588 31.700 -1.198 0.000 1.038 1095 P HA 0.194 4.253 4.420 -0.603 0.000 0.277 1095 P C -1.581 175.319 177.300 -0.666 0.000 1.240 1095 P CA -0.596 62.175 63.100 -0.549 0.000 0.798 1095 P CB 1.274 32.831 31.700 -0.239 0.000 0.979 1096 Y N -0.798 119.348 120.300 -0.257 0.000 2.361 1096 Y HA 0.065 4.502 4.550 -0.189 0.000 0.332 1096 Y C 0.238 176.080 175.900 -0.096 0.000 1.101 1096 Y CA -0.770 57.217 58.100 -0.189 0.000 1.137 1096 Y CB 1.486 39.819 38.460 -0.211 0.000 1.207 1096 Y HN 0.090 8.183 8.280 -0.312 0.000 0.463 1097 A N 2.369 125.239 122.820 0.082 0.000 2.386 1097 A HA -0.093 4.246 4.320 0.032 0.000 0.246 1097 A C 0.640 178.267 177.584 0.072 0.000 1.089 1097 A CA -0.199 51.869 52.037 0.053 0.000 0.790 1097 A CB 0.505 19.525 19.000 0.034 0.000 1.042 1097 A HN 0.162 8.364 8.150 0.086 0.000 0.497 1098 V N -0.909 119.038 119.914 0.055 0.000 2.324 1098 V HA -0.287 3.872 4.120 0.065 0.000 0.250 1098 V C 0.215 176.345 176.094 0.060 0.000 1.060 1098 V CA 3.010 65.345 62.300 0.058 0.000 1.042 1098 V CB 0.049 31.901 31.823 0.048 0.000 0.650 1098 V HN 0.079 8.295 8.190 0.044 0.000 0.450 1099 M N -2.224 117.408 119.600 0.053 0.000 2.289 1099 M HA 0.318 4.837 4.480 0.065 0.000 0.354 1099 M C -2.220 174.113 176.300 0.055 0.000 1.210 1099 M CA -2.840 52.494 55.300 0.056 0.000 1.174 1099 M CB -2.358 30.271 32.600 0.048 0.000 1.297 1099 M HN -0.444 7.874 8.290 0.047 0.000 0.423 1100 P HA 0.009 4.489 4.420 0.100 0.000 0.268 1100 P C -0.923 176.405 177.300 0.047 0.000 1.204 1100 P CA -0.458 62.680 63.100 0.064 0.000 0.768 1100 P CB 0.422 32.117 31.700 -0.009 0.000 0.842 1101 V N 4.834 124.783 119.914 0.058 0.000 2.288 1101 V HA 0.126 4.262 4.120 0.027 0.000 0.266 1101 V C -0.172 175.946 176.094 0.039 0.000 1.048 1101 V CA -0.174 62.147 62.300 0.034 0.000 0.842 1101 V CB -0.129 31.707 31.823 0.021 0.000 1.064 1101 V HN 0.103 8.338 8.190 0.076 0.000 0.472 1102 I N 0.220 120.803 120.570 0.021 0.000 4.310 1102 I HA 0.322 4.519 4.170 0.046 0.000 0.328 1102 I C -1.387 174.734 176.117 0.008 0.000 1.406 1102 I CA -1.060 60.253 61.300 0.021 0.000 1.174 1102 I CB 1.770 39.760 38.000 -0.017 0.000 1.279 1102 I HN -0.116 8.100 8.210 0.010 0.000 0.471 1103 D N 2.611 123.013 120.400 0.003 0.000 2.372 1103 D HA 0.139 4.856 4.640 -0.009 -0.082 0.243 1103 D C -0.737 175.572 176.300 0.014 0.000 1.121 1103 D CA -1.349 52.651 54.000 -0.000 0.000 0.898 1103 D CB 0.427 41.225 40.800 -0.003 0.000 1.202 1103 D HN -0.358 8.015 8.370 0.004 0.000 0.428 1104 P HA 0.169 4.588 4.420 -0.001 0.000 0.279 1104 P C -1.457 175.846 177.300 0.006 0.000 1.239 1104 P CA -0.708 62.398 63.100 0.011 0.000 0.789 1104 P CB 0.927 32.642 31.700 0.024 0.000 0.933 1105 I N 1.937 122.487 120.570 -0.032 0.000 2.379 1105 I HA -0.059 4.194 4.170 -0.065 -0.123 0.290 1105 I C 1.164 177.237 176.117 -0.074 0.000 1.063 1105 I CA -0.171 61.084 61.300 -0.076 0.000 1.351 1105 I CB 0.139 38.061 38.000 -0.130 0.000 1.410 1105 I HN 0.066 8.253 8.210 -0.038 0.000 0.505 1106 V N 5.061 124.939 119.914 -0.060 0.000 2.719 1106 V HA -0.038 4.103 4.120 0.035 0.000 0.252 1106 V C -0.609 175.417 176.094 -0.114 0.000 1.065 1106 V CA 0.122 62.418 62.300 -0.006 0.000 1.086 1106 V CB 0.371 32.288 31.823 0.156 0.000 0.700 1106 V HN 0.337 8.491 8.190 -0.060 0.000 0.467 1107 A N -2.364 120.260 122.820 -0.327 0.000 2.594 1107 A HA 0.259 4.349 4.320 -0.383 0.000 0.296 1107 A C -2.220 174.937 177.584 -0.711 0.000 1.056 1107 A CA 0.370 52.115 52.037 -0.486 0.000 0.693 1107 A CB 1.895 20.599 19.000 -0.493 0.000 1.278 1107 A HN -0.949 6.994 8.150 -0.345 0.000 0.408 1108 G N -1.678 106.484 108.800 -1.063 0.000 2.356 1108 G HA2 0.094 3.742 3.960 -0.593 0.000 0.288 1108 G HA3 0.094 3.256 3.960 -1.380 -0.031 0.288 1108 G C -2.210 172.277 174.900 -0.688 0.000 1.302 1108 G CA 0.286 44.793 45.100 -0.988 0.000 0.887 1108 G HN -0.155 7.493 8.290 -1.070 0.000 0.521 1109 T N -0.917 113.442 114.554 -0.325 0.000 2.950 1109 T HA 0.756 5.159 4.350 -0.183 -0.163 0.288 1109 T C 0.504 175.183 174.700 -0.035 0.000 1.035 1109 T CA -2.488 59.553 62.100 -0.099 0.000 1.028 1109 T CB 2.953 71.942 68.868 0.202 0.000 1.109 1109 T HN -0.005 8.167 8.240 -0.243 -0.077 0.514 1110 G N -0.137 108.720 108.800 0.095 0.000 2.525 1110 G HA2 -0.007 4.017 3.960 0.107 0.000 0.276 1110 G HA3 -0.007 3.811 3.960 -0.236 0.000 0.276 1110 G C -1.048 173.924 174.900 0.121 0.000 1.388 1110 G CA -0.826 44.279 45.100 0.008 0.000 1.050 1110 G HN 0.060 8.432 8.290 0.138 0.000 0.520 1111 F N -1.846 118.258 119.950 0.256 0.000 2.484 1111 F HA -0.049 4.671 4.527 0.213 -0.065 0.360 1111 F C 0.559 176.342 175.800 -0.027 0.000 1.101 1111 F CA 0.244 58.340 58.000 0.160 0.000 1.251 1111 F CB 0.531 39.571 39.000 0.066 0.000 1.132 1111 F HN -0.117 8.142 8.300 -0.069 0.000 0.570 1112 S N 2.925 118.621 115.700 -0.006 0.000 2.617 1112 S HA 0.158 3.349 4.470 -2.130 0.000 0.269 1112 S C -1.719 172.530 174.600 -0.586 0.000 1.292 1112 S CA -1.690 55.966 58.200 -0.906 0.000 1.010 1112 S CB -0.305 62.589 63.200 -0.510 0.000 0.944 1112 S HN -0.152 8.318 8.310 0.267 0.000 0.536 1113 P HA -0.061 4.197 4.420 -0.270 0.000 0.266 1113 P C -1.048 176.145 177.300 -0.180 0.000 1.195 1113 P CA -0.147 62.745 63.100 -0.345 0.000 0.768 1113 P CB 0.216 31.748 31.700 -0.280 0.000 0.838 1114 V N 2.883 122.733 119.914 -0.107 0.000 2.811 1114 V HA 0.041 4.341 4.120 -0.000 -0.179 0.302 1114 V C -0.927 175.144 176.094 -0.037 0.000 1.063 1114 V CA -1.197 61.077 62.300 -0.044 0.000 1.088 1114 V CB 0.036 31.820 31.823 -0.066 0.000 0.982 1114 V HN 0.067 8.187 8.190 -0.116 0.000 0.485 1115 P HA -0.047 4.392 4.420 -0.129 -0.097 0.265 1115 P C -1.834 175.379 177.300 -0.144 0.000 1.193 1115 P CA 0.039 63.084 63.100 -0.091 0.000 0.765 1115 P CB 0.645 32.336 31.700 -0.015 0.000 0.823 1116 K N 2.009 122.287 120.400 -0.203 0.000 2.562 1116 K HA 0.038 4.280 4.320 -0.130 0.000 0.267 1116 K C -1.302 175.200 176.600 -0.164 0.000 0.938 1116 K CA 0.026 56.224 56.287 -0.148 0.000 0.840 1116 K CB 2.942 35.383 32.500 -0.098 0.000 1.390 1116 K HN -0.276 7.814 8.250 -0.267 0.000 0.428 1117 D N 2.724 123.051 120.400 -0.121 0.000 3.012 1117 D HA -0.263 4.333 4.640 -0.074 0.000 0.222 1117 D C -0.620 175.611 176.300 -0.115 0.000 1.167 1117 D CA 1.426 55.370 54.000 -0.095 0.000 0.854 1117 D CB -1.413 39.345 40.800 -0.070 0.000 1.107 1117 D HN 0.684 8.991 8.370 -0.106 0.000 0.421 1118 G N -5.561 103.135 108.800 -0.173 0.000 2.143 1118 G HA2 -0.417 3.479 3.960 -0.108 0.000 0.249 1118 G HA3 -0.417 3.434 3.960 -0.183 0.000 0.249 1118 G C -1.219 173.500 174.900 -0.302 0.000 0.981 1118 G CA 0.096 45.085 45.100 -0.185 0.000 0.665 1118 G HN 0.170 8.301 8.290 -0.190 0.044 0.528 1119 K N -1.530 118.608 120.400 -0.438 0.000 2.395 1119 K HA 0.748 4.995 4.320 -0.311 -0.113 0.245 1119 K C -1.929 174.235 176.600 -0.728 0.000 1.017 1119 K CA -1.769 54.273 56.287 -0.409 0.000 0.852 1119 K CB 4.263 36.699 32.500 -0.107 0.000 1.311 1119 K HN -0.596 7.260 8.250 -0.400 0.154 0.452 1120 F N -2.392 117.601 119.950 0.072 0.000 2.547 1120 F HA 0.312 4.871 4.527 0.054 0.000 0.316 1120 F C -0.139 175.747 175.800 0.144 0.000 1.121 1120 F CA -1.000 57.046 58.000 0.077 0.000 0.911 1120 F CB 3.687 42.722 39.000 0.057 0.000 1.179 1120 F HN 0.198 8.566 8.300 0.113 0.000 0.443 1121 G N 1.352 110.303 108.800 0.251 0.000 2.467 1121 G HA2 0.427 4.462 3.960 0.124 0.000 0.257 1121 G HA3 0.427 4.775 3.960 0.280 -0.220 0.257 1121 G C -2.380 172.783 174.900 0.438 0.000 1.227 1121 G CA -0.511 44.745 45.100 0.261 0.000 0.835 1121 G HN 0.509 8.913 8.290 0.190 0.000 0.556 1122 Y N -1.619 118.928 120.300 0.411 0.000 2.638 1122 Y HA 1.062 5.999 4.550 0.392 -0.151 0.335 1122 Y C -2.718 173.373 175.900 0.320 0.000 1.155 1122 Y CA -2.599 55.711 58.100 0.350 0.000 1.046 1122 Y CB 3.273 41.808 38.460 0.125 0.000 1.303 1122 Y HN 0.325 8.808 8.280 0.338 0.000 0.460 1123 T N -1.073 113.530 114.554 0.081 0.000 2.821 1123 T HA 0.264 4.400 4.350 -0.357 0.000 0.306 1123 T C -2.496 172.187 174.700 -0.028 0.000 1.313 1123 T CA -1.472 60.477 62.100 -0.251 0.000 1.012 1123 T CB 2.364 70.737 68.868 -0.825 0.000 1.298 1123 T HN 0.277 8.693 8.240 0.293 0.000 0.502 1124 D N 3.184 123.541 120.400 -0.072 0.000 2.646 1124 D HA 1.092 5.876 4.640 -0.109 -0.209 0.245 1124 D C -1.031 175.271 176.300 0.003 0.000 1.099 1124 D CA -0.588 53.377 54.000 -0.057 0.000 0.849 1124 D CB 3.629 44.416 40.800 -0.021 0.000 1.448 1124 D HN 0.099 8.387 8.370 -0.137 0.000 0.489 1125 F N 1.005 120.892 119.950 -0.105 0.000 2.643 1125 F HA 0.498 4.978 4.527 -0.079 0.000 0.314 1125 F C -2.591 173.177 175.800 -0.054 0.000 1.096 1125 F CA -1.981 55.967 58.000 -0.088 0.000 0.953 1125 F CB 2.589 41.523 39.000 -0.109 0.000 1.345 1125 F HN 0.539 8.564 8.300 -0.459 0.000 0.468 1126 T N -3.508 111.159 114.554 0.188 0.000 2.940 1126 T HA 0.702 5.190 4.350 -0.050 -0.168 0.288 1126 T C -1.117 173.766 174.700 0.305 0.000 1.033 1126 T CA -1.054 61.103 62.100 0.095 0.000 1.033 1126 T CB 2.276 71.175 68.868 0.052 0.000 1.079 1126 T HN -0.027 8.369 8.240 0.261 0.000 0.496 1127 W N 2.988 124.225 121.300 -0.105 0.000 3.259 1127 W HA 0.229 4.917 4.660 0.047 0.000 0.331 1127 W C -2.653 173.705 176.519 -0.267 0.000 1.144 1127 W CA -0.049 57.257 57.345 -0.066 0.000 1.227 1127 W CB 3.348 32.799 29.460 -0.014 0.000 1.371 1127 W HN -0.020 8.148 8.180 -0.020 0.000 0.491 1128 H N 7.322 126.263 119.070 -0.214 0.000 2.348 1128 H HA 0.534 4.856 4.556 -0.389 0.000 0.232 1128 H C -2.250 172.784 175.328 -0.491 0.000 1.419 1128 H CA -2.600 53.245 56.048 -0.339 0.000 1.416 1128 H CB 0.811 30.492 29.762 -0.135 0.000 1.510 1128 H HN 0.243 8.607 8.280 0.140 0.000 0.507 1129 P HA 0.159 4.361 4.420 -0.363 0.000 0.278 1129 P C -0.193 176.962 177.300 -0.242 0.000 1.238 1129 P CA -0.514 62.189 63.100 -0.663 0.000 0.794 1129 P CB 0.741 31.638 31.700 -1.338 0.000 0.955 1130 T N -0.773 113.782 114.554 0.003 0.000 2.860 1130 T HA -0.032 4.317 4.350 -0.001 0.000 0.299 1130 T C 0.262 175.029 174.700 0.113 0.000 1.045 1130 T CA -1.028 61.104 62.100 0.053 0.000 1.071 1130 T CB 0.662 69.585 68.868 0.090 0.000 0.985 1130 T HN -0.042 8.245 8.240 0.078 0.000 0.537 1131 A N 2.405 125.258 122.820 0.054 0.000 2.520 1131 A HA -0.304 4.146 4.320 0.069 -0.088 0.235 1131 A C -0.079 177.546 177.584 0.069 0.000 1.065 1131 A CA 0.954 53.028 52.037 0.061 0.000 0.764 1131 A CB 0.208 19.219 19.000 0.018 0.000 1.002 1131 A HN 0.325 8.490 8.150 0.026 0.000 0.502 1132 G N -0.050 108.779 108.800 0.049 0.000 2.369 1132 G HA2 -0.090 3.751 3.960 -0.199 0.000 0.295 1132 G HA3 -0.090 3.824 3.960 -0.077 0.000 0.295 1132 G C -2.982 171.843 174.900 -0.126 0.000 1.298 1132 G CA -0.510 44.532 45.100 -0.096 0.000 0.940 1132 G HN -0.027 8.310 8.290 0.078 0.000 0.536 1133 T N 2.252 116.640 114.554 -0.276 0.000 2.795 1133 T HA 0.808 5.269 4.350 -0.099 -0.170 0.282 1133 T C -0.806 173.614 174.700 -0.467 0.000 0.980 1133 T CA 0.300 62.255 62.100 -0.242 0.000 1.012 1133 T CB 1.099 69.868 68.868 -0.166 0.000 0.936 1133 T HN -0.058 8.010 8.240 -0.287 0.000 0.457 1134 Y N 4.028 124.225 120.300 -0.172 0.000 2.665 1134 Y HA 0.349 4.990 4.550 -0.012 -0.097 0.336 1134 Y C -1.373 174.216 175.900 -0.519 0.000 1.085 1134 Y CA -1.643 56.381 58.100 -0.128 0.000 1.096 1134 Y CB 4.144 42.685 38.460 0.135 0.000 1.301 1134 Y HN 0.709 8.993 8.280 0.006 0.000 0.493 1135 Y N -4.026 116.408 120.300 0.222 0.000 2.477 1135 Y HA 0.613 5.370 4.550 0.082 -0.158 0.347 1135 Y C -1.081 174.789 175.900 -0.051 0.000 0.981 1135 Y CA -2.099 56.048 58.100 0.079 0.000 1.033 1135 Y CB 3.862 42.379 38.460 0.095 0.000 1.245 1135 Y HN 0.604 9.083 8.280 0.333 0.000 0.455 1136 Y N -1.509 118.723 120.300 -0.113 0.000 2.328 1136 Y HA 0.663 4.999 4.550 -0.649 -0.175 0.337 1136 Y C -1.748 173.910 175.900 -0.402 0.000 1.008 1136 Y CA -2.842 54.897 58.100 -0.602 0.000 1.129 1136 Y CB 0.914 38.653 38.460 -1.201 0.000 1.185 1136 Y HN 0.440 8.562 8.280 -0.263 0.000 0.476 1137 V N 1.870 121.582 119.914 -0.337 0.000 2.841 1137 V HA 0.381 4.513 4.120 0.020 0.000 0.310 1137 V C -1.465 174.643 176.094 0.023 0.000 1.090 1137 V CA -2.255 59.958 62.300 -0.144 0.000 0.930 1137 V CB 4.264 35.834 31.823 -0.422 0.000 1.014 1137 V HN 0.335 8.253 8.190 -0.453 0.000 0.425 1138 C N 6.025 125.442 119.300 0.195 0.000 2.388 1138 C HA 0.245 5.005 4.460 0.250 -0.150 0.362 1138 C C 0.245 175.295 174.990 0.098 0.000 1.266 1138 C CA -1.159 57.977 59.018 0.196 0.000 2.028 1138 C CB 1.006 28.830 27.740 0.140 0.000 2.440 1138 C HN 0.064 8.417 8.230 0.205 0.000 0.547 1139 Q N 6.056 125.961 119.800 0.174 0.000 2.319 1139 Q HA 0.122 4.521 4.340 0.098 0.000 0.202 1139 Q C 0.003 176.233 176.000 0.382 0.000 0.896 1139 Q CA -0.612 55.314 55.803 0.205 0.000 0.942 1139 Q CB 0.704 29.513 28.738 0.118 0.000 1.083 1139 Q HN 0.075 8.470 8.270 0.208 0.000 0.510 1140 I N 2.249 123.061 120.570 0.402 0.000 2.683 1140 I HA -0.090 4.140 4.170 0.101 0.000 0.286 1140 I C -2.023 174.171 176.117 0.128 0.000 1.175 1140 I CA -2.841 58.577 61.300 0.198 0.000 1.429 1140 I CB -0.991 37.097 38.000 0.146 0.000 1.371 1140 I HN -0.958 7.499 8.210 0.410 0.000 0.569 1141 P HA -0.204 4.465 4.420 0.077 -0.202 0.262 1141 P C 0.307 177.657 177.300 0.084 0.000 1.182 1141 P CA 1.049 64.192 63.100 0.071 0.000 0.761 1141 P CB 0.042 31.766 31.700 0.041 0.000 0.795 1142 G N 3.630 112.478 108.800 0.079 0.000 2.253 1142 G HA2 -0.482 3.531 3.960 0.090 0.000 0.251 1142 G HA3 -0.482 3.523 3.960 0.076 0.000 0.251 1142 G C 0.904 175.844 174.900 0.068 0.000 0.998 1142 G CA 0.561 45.709 45.100 0.080 0.000 0.621 1142 G HN 0.447 8.782 8.290 0.075 0.000 0.524 1143 M N 1.152 120.784 119.600 0.054 0.000 2.123 1143 M HA -0.256 4.183 4.480 -0.068 0.000 0.263 1143 M C 2.135 178.440 176.300 0.008 0.000 1.069 1143 M CA 4.284 59.575 55.300 -0.016 0.000 1.133 1143 M CB -0.129 32.462 32.600 -0.014 0.000 1.356 1143 M HN -0.450 7.810 8.290 0.073 0.074 0.415 1144 A N -1.048 121.800 122.820 0.047 0.000 1.933 1144 A HA -0.229 4.213 4.320 0.203 0.000 0.218 1144 A C 2.142 179.876 177.584 0.249 0.000 1.175 1144 A CA 2.983 55.092 52.037 0.120 0.000 0.628 1144 A CB -1.306 17.606 19.000 -0.147 0.000 0.814 1144 A HN 0.422 8.592 8.150 0.034 0.000 0.444 1145 A N -3.702 119.216 122.820 0.164 0.000 2.070 1145 A HA -0.157 4.367 4.320 0.163 -0.106 0.220 1145 A C 0.724 178.393 177.584 0.142 0.000 1.159 1145 A CA 2.268 54.394 52.037 0.149 0.000 0.656 1145 A CB -0.438 18.620 19.000 0.097 0.000 0.800 1145 A HN 0.423 8.645 8.150 0.120 0.000 0.453 1146 T N -6.462 108.160 114.554 0.112 0.000 3.174 1146 T HA 0.085 4.485 4.350 0.084 0.000 0.269 1146 T C 0.428 175.152 174.700 0.039 0.000 1.017 1146 T CA -0.815 61.327 62.100 0.070 0.000 0.899 1146 T CB 0.534 69.424 68.868 0.037 0.000 1.077 1146 T HN -0.602 7.537 8.240 0.098 0.160 0.552 1147 G N 1.288 110.163 108.800 0.125 0.000 2.192 1147 G HA2 -0.295 3.618 3.960 -0.079 0.000 0.193 1147 G HA3 -0.295 3.701 3.960 0.060 0.000 0.193 1147 G C -1.413 173.389 174.900 -0.164 0.000 0.999 1147 G CA -0.264 44.833 45.100 -0.006 0.000 0.659 1147 G HN -0.413 7.840 8.290 0.228 0.174 0.503 1148 M N 4.451 124.029 119.600 -0.038 0.000 3.213 1148 M HA 0.055 4.383 4.480 -0.254 0.000 0.275 1148 M C -2.583 173.796 176.300 0.132 0.000 1.424 1148 M CA 0.080 55.285 55.300 -0.157 0.000 1.561 1148 M CB -1.626 30.766 32.600 -0.346 0.000 1.109 1148 M HN -0.430 7.881 8.290 0.036 0.000 0.552 1149 F N -1.789 118.195 119.950 0.056 0.000 2.719 1149 F HA 0.986 5.681 4.527 -0.001 -0.168 0.309 1149 F C -2.212 173.439 175.800 -0.249 0.000 1.138 1149 F CA -1.464 56.505 58.000 -0.052 0.000 0.943 1149 F CB 2.831 41.789 39.000 -0.070 0.000 1.304 1149 F HN -0.437 7.646 8.300 -0.283 0.047 0.445 1150 G N -1.642 106.717 108.800 -0.736 0.000 2.727 1150 G HA2 0.324 3.719 3.960 -0.940 0.000 0.289 1150 G HA3 0.324 4.123 3.960 -0.268 0.000 0.289 1150 G C -2.916 171.752 174.900 -0.386 0.000 1.418 1150 G CA -1.019 43.668 45.100 -0.689 0.000 0.818 1150 G HN 0.239 7.913 8.290 -1.026 0.000 0.486 1151 K N 0.116 120.512 120.400 -0.007 0.000 2.207 1151 K HA 0.540 4.895 4.320 -0.158 -0.130 0.255 1151 K C -1.486 175.196 176.600 0.138 0.000 0.941 1151 K CA -1.412 54.880 56.287 0.009 0.000 0.825 1151 K CB 2.714 35.240 32.500 0.043 0.000 1.119 1151 K HN 0.173 8.452 8.250 0.048 0.000 0.430 1152 I N 4.465 125.075 120.570 0.068 0.000 2.498 1152 I HA 0.572 5.050 4.170 0.221 -0.175 0.290 1152 I C -1.691 174.516 176.117 0.151 0.000 1.032 1152 I CA -1.297 60.124 61.300 0.201 0.000 1.073 1152 I CB 3.425 41.627 38.000 0.336 0.000 1.251 1152 I HN 0.676 8.719 8.210 -0.112 0.099 0.426 1153 V N 7.330 127.331 119.914 0.144 0.000 2.378 1153 V HA 0.350 4.532 4.120 0.103 0.000 0.288 1153 V C -1.550 174.615 176.094 0.118 0.000 1.016 1153 V CA -1.543 60.822 62.300 0.108 0.000 0.840 1153 V CB 1.283 33.144 31.823 0.064 0.000 0.994 1153 V HN 0.765 9.046 8.190 0.151 0.000 0.431 1154 V N 8.998 128.992 119.914 0.134 0.000 2.347 1154 V HA 0.826 5.207 4.120 0.028 -0.244 0.280 1154 V C -0.828 175.290 176.094 0.041 0.000 1.021 1154 V CA -1.493 60.848 62.300 0.067 0.000 0.847 1154 V CB -0.239 31.620 31.823 0.060 0.000 0.990 1154 V HN 0.565 8.859 8.190 0.173 0.000 0.444 1155 K N 0.000 120.410 120.400 0.016 0.000 2.780 1155 K HA 0.000 4.325 4.320 0.008 0.000 0.191 1155 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1155 K CB 0.000 32.509 32.500 0.016 0.000 1.064 1155 K HN 0.000 8.256 8.250 0.010 0.000 0.543