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 1wmg_1_C DATA FIRST_RESID 854 DATA SEQUENCE YAFKIPLSIR QKICSSLDAP NSRGNDWRLL AQKLSXDRYL NYFATKASPT DATA SEQUENCE GVILDLWEAR QQDXGDLNSL ASALEEXGKS EXLVAXATD 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 854 Y HA 0.000 nan 4.550 nan 0.000 0.201 854 Y C 0.000 175.919 175.900 0.032 0.000 1.272 854 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 854 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 855 A N 0.133 123.095 122.820 0.237 0.000 2.186 855 A HA 0.085 4.404 4.320 -0.001 0.000 0.219 855 A C -0.090 177.632 177.584 0.229 0.000 1.159 855 A CA 1.870 54.002 52.037 0.158 0.000 0.680 855 A CB -0.610 18.457 19.000 0.113 0.000 0.787 855 A HN 0.543 nan 8.150 nan 0.000 0.467 856 F N -1.817 118.182 119.950 0.080 0.000 2.628 856 F HA 0.584 5.111 4.527 -0.001 0.000 0.309 856 F C -1.050 174.828 175.800 0.131 0.000 1.108 856 F CA -0.909 57.126 58.000 0.058 0.000 0.971 856 F CB 1.267 40.251 39.000 -0.027 0.000 1.279 856 F HN -0.157 nan 8.300 nan 0.000 0.441 857 K N 5.787 125.841 120.400 -0.577 0.000 2.464 857 K HA 0.551 4.870 4.320 -0.001 0.000 0.253 857 K C -1.353 175.006 176.600 -0.401 0.000 0.933 857 K CA -0.863 55.282 56.287 -0.236 0.000 0.801 857 K CB 2.707 35.148 32.500 -0.097 0.000 1.271 857 K HN 0.568 nan 8.250 nan 0.000 0.430 858 I N 4.648 125.219 120.570 0.002 0.000 2.471 858 I HA 0.118 4.287 4.170 -0.001 0.000 0.286 858 I C -1.767 174.345 176.117 -0.008 0.000 1.079 858 I CA -1.814 59.529 61.300 0.072 0.000 1.398 858 I CB 0.590 38.704 38.000 0.190 0.000 1.403 858 I HN 0.304 nan 8.210 nan 0.000 0.530 859 P HA -0.033 nan 4.420 nan 0.000 0.264 859 P C 0.722 178.019 177.300 -0.005 0.000 1.193 859 P CA -0.286 62.798 63.100 -0.027 0.000 0.763 859 P CB 0.955 32.643 31.700 -0.021 0.000 0.810 860 L N 3.815 125.033 121.223 -0.008 0.000 2.034 860 L HA -0.308 4.031 4.340 -0.001 0.000 0.217 860 L C 2.703 179.572 176.870 -0.001 0.000 1.077 860 L CA 2.895 57.734 54.840 -0.001 0.000 0.769 860 L CB -1.548 40.508 42.059 -0.006 0.000 0.890 860 L HN 0.510 nan 8.230 nan 0.000 0.435 861 S N -1.415 114.283 115.700 -0.003 0.000 2.382 861 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 861 S C 2.043 176.641 174.600 -0.002 0.000 1.027 861 S CA 1.475 59.674 58.200 -0.003 0.000 0.991 861 S CB -0.810 62.388 63.200 -0.003 0.000 0.823 861 S HN 0.458 nan 8.310 nan 0.000 0.469 862 I N 1.856 122.426 120.570 -0.000 0.000 2.286 862 I HA -0.101 4.069 4.170 -0.001 0.000 0.245 862 I C 3.016 179.129 176.117 -0.006 0.000 1.104 862 I CA 1.309 62.607 61.300 -0.003 0.000 1.397 862 I CB -0.333 37.669 38.000 0.003 0.000 1.072 862 I HN 0.329 nan 8.210 nan 0.000 0.417 863 R N 1.276 121.777 120.500 0.002 0.000 2.083 863 R HA -0.239 4.100 4.340 -0.001 0.000 0.237 863 R C 2.193 178.490 176.300 -0.005 0.000 1.137 863 R CA 1.837 57.938 56.100 0.003 0.000 0.951 863 R CB -0.275 30.037 30.300 0.020 0.000 0.851 863 R HN 0.411 nan 8.270 nan 0.000 0.434 864 Q N 0.187 119.985 119.800 -0.003 0.000 2.096 864 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 864 Q C 2.110 178.107 176.000 -0.006 0.000 0.982 864 Q CA 2.000 57.800 55.803 -0.004 0.000 0.850 864 Q CB 0.001 28.737 28.738 -0.003 0.000 0.901 864 Q HN 0.429 nan 8.270 nan 0.000 0.422 865 K N 0.368 120.764 120.400 -0.007 0.000 2.062 865 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 865 K C 2.079 178.673 176.600 -0.010 0.000 1.051 865 K CA 0.950 57.232 56.287 -0.007 0.000 0.941 865 K CB -0.055 32.440 32.500 -0.008 0.000 0.719 865 K HN 0.193 nan 8.250 nan 0.000 0.440 866 I N 0.992 121.551 120.570 -0.017 0.000 2.226 866 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 866 I C 2.453 178.564 176.117 -0.011 0.000 1.100 866 I CA 0.955 62.241 61.300 -0.023 0.000 1.374 866 I CB -0.440 37.532 38.000 -0.047 0.000 1.057 866 I HN 0.248 nan 8.210 nan 0.000 0.413 867 C N 0.037 119.330 119.300 -0.012 0.000 2.453 867 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 867 C C 3.224 178.218 174.990 0.007 0.000 1.262 867 C CA 1.142 60.155 59.018 -0.008 0.000 1.718 867 C CB -0.845 26.884 27.740 -0.019 0.000 2.031 867 C HN 0.481 nan 8.230 nan 0.000 0.480 868 S N 0.423 116.125 115.700 0.004 0.000 2.370 868 S HA -0.207 4.263 4.470 -0.001 0.000 0.226 868 S C 2.090 176.701 174.600 0.019 0.000 1.033 868 S CA 1.797 60.002 58.200 0.010 0.000 1.011 868 S CB -0.485 62.718 63.200 0.005 0.000 0.852 868 S HN 0.703 nan 8.310 nan 0.000 0.457 869 S N 0.642 116.351 115.700 0.015 0.000 2.355 869 S HA 0.026 4.495 4.470 -0.001 0.000 0.222 869 S C 1.566 176.188 174.600 0.037 0.000 1.031 869 S CA 0.802 59.013 58.200 0.018 0.000 0.993 869 S CB -0.184 63.020 63.200 0.006 0.000 0.859 869 S HN 0.274 nan 8.310 nan 0.000 0.453 870 L N 1.435 122.690 121.223 0.054 0.000 2.477 870 L HA 0.223 4.563 4.340 -0.001 0.000 0.220 870 L C 1.731 178.730 176.870 0.216 0.000 1.106 870 L CA 0.897 55.801 54.840 0.107 0.000 0.851 870 L CB -1.420 40.706 42.059 0.111 0.000 0.994 870 L HN 0.239 nan 8.230 nan 0.000 0.462 871 D N 1.081 121.578 120.400 0.160 0.000 2.144 871 D HA -0.047 4.593 4.640 -0.001 0.000 0.199 871 D C 1.251 177.689 176.300 0.231 0.000 0.984 871 D CA 0.673 54.787 54.000 0.190 0.000 0.834 871 D CB 0.154 40.987 40.800 0.055 0.000 0.955 871 D HN 0.195 nan 8.370 nan 0.000 0.465 872 A N 2.330 125.233 122.820 0.139 0.000 2.548 872 A HA 0.185 4.505 4.320 -0.001 0.000 0.247 872 A C -2.040 175.609 177.584 0.108 0.000 1.067 872 A CA -0.823 51.276 52.037 0.104 0.000 0.757 872 A CB -0.179 18.856 19.000 0.057 0.000 0.996 872 A HN 0.015 nan 8.150 nan 0.000 0.504 873 P HA -0.006 nan 4.420 nan 0.000 0.263 873 P C -0.810 176.493 177.300 0.004 0.000 1.195 873 P CA -0.032 63.106 63.100 0.062 0.000 0.762 873 P CB 0.456 32.201 31.700 0.074 0.000 0.799 874 N N 2.707 121.378 118.700 -0.048 0.000 2.511 874 N HA 0.016 4.755 4.740 -0.001 0.000 0.249 874 N C 1.132 176.605 175.510 -0.062 0.000 0.971 874 N CA -0.195 52.824 53.050 -0.052 0.000 0.938 874 N CB 1.176 39.624 38.487 -0.065 0.000 1.131 874 N HN 0.206 nan 8.380 nan 0.000 0.505 875 S N 3.533 119.210 115.700 -0.039 0.000 2.421 875 S HA -0.158 4.312 4.470 -0.001 0.000 0.239 875 S C 1.248 175.820 174.600 -0.046 0.000 1.054 875 S CA 1.490 59.669 58.200 -0.037 0.000 1.035 875 S CB 0.025 63.211 63.200 -0.023 0.000 0.840 875 S HN 0.695 nan 8.310 nan 0.000 0.475 876 R N -0.537 119.933 120.500 -0.050 0.000 2.388 876 R HA 0.251 4.591 4.340 -0.001 0.000 0.247 876 R C 1.562 177.821 176.300 -0.069 0.000 0.931 876 R CA 0.502 56.572 56.100 -0.051 0.000 1.082 876 R CB 0.071 30.348 30.300 -0.039 0.000 1.135 876 R HN 0.520 nan 8.270 nan 0.000 0.525 877 G N 1.274 110.015 108.800 -0.098 0.000 2.199 877 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 877 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 877 G C 0.163 174.978 174.900 -0.142 0.000 0.982 877 G CA -0.044 44.975 45.100 -0.135 0.000 0.632 877 G HN 0.336 nan 8.290 nan 0.000 0.529 878 N N 2.201 120.838 118.700 -0.105 0.000 3.091 878 N HA 0.422 5.161 4.740 -0.001 0.000 0.301 878 N C 0.239 175.694 175.510 -0.091 0.000 1.325 878 N CA 0.659 53.657 53.050 -0.087 0.000 1.143 878 N CB 0.274 38.728 38.487 -0.055 0.000 1.450 878 N HN 0.791 nan 8.380 nan 0.000 0.542 879 D N -2.108 118.198 120.400 -0.157 0.000 2.726 879 D HA 0.124 4.764 4.640 -0.001 0.000 0.241 879 D C 1.441 177.661 176.300 -0.134 0.000 1.150 879 D CA -0.817 53.099 54.000 -0.141 0.000 1.089 879 D CB -0.377 40.296 40.800 -0.211 0.000 1.260 879 D HN 0.151 nan 8.370 nan 0.000 0.637 880 W N 0.278 121.570 121.300 -0.014 0.000 2.341 880 W HA -0.141 4.519 4.660 -0.000 0.000 0.283 880 W C 1.345 177.865 176.519 0.001 0.000 1.215 880 W CA 0.503 57.832 57.345 -0.028 0.000 1.211 880 W CB -0.824 28.612 29.460 -0.040 0.000 1.131 880 W HN 0.179 nan 8.180 nan 0.000 0.552 881 R N 0.802 120.979 120.500 -0.538 0.000 2.091 881 R HA -0.119 4.220 4.340 -0.001 0.000 0.238 881 R C 2.605 178.854 176.300 -0.085 0.000 1.136 881 R CA 1.868 57.728 56.100 -0.400 0.000 0.959 881 R CB -0.721 29.187 30.300 -0.653 0.000 0.856 881 R HN 0.262 nan 8.270 nan 0.000 0.437 882 L N 0.476 121.637 121.223 -0.104 0.000 2.093 882 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 882 L C 2.275 179.149 176.870 0.006 0.000 1.085 882 L CA 0.728 55.542 54.840 -0.043 0.000 0.755 882 L CB -0.199 41.825 42.059 -0.058 0.000 0.904 882 L HN 0.218 nan 8.230 nan 0.000 0.435 883 L N 0.098 121.335 121.223 0.024 0.000 2.017 883 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 883 L C 2.627 179.534 176.870 0.061 0.000 1.073 883 L CA 2.125 56.978 54.840 0.023 0.000 0.745 883 L CB -0.846 41.223 42.059 0.017 0.000 0.894 883 L HN 0.180 nan 8.230 nan 0.000 0.432 884 A N -1.064 121.837 122.820 0.135 0.000 1.917 884 A HA -0.324 3.995 4.320 -0.001 0.000 0.219 884 A C 2.353 180.051 177.584 0.190 0.000 1.182 884 A CA 2.116 54.284 52.037 0.218 0.000 0.633 884 A CB -0.792 18.466 19.000 0.430 0.000 0.819 884 A HN 0.699 nan 8.150 nan 0.000 0.448 885 Q N -0.875 119.001 119.800 0.127 0.000 2.123 885 Q HA -0.157 4.182 4.340 -0.001 0.000 0.199 885 Q C 1.541 177.582 176.000 0.068 0.000 0.966 885 Q CA 1.220 57.075 55.803 0.087 0.000 0.845 885 Q CB -0.035 28.730 28.738 0.045 0.000 0.907 885 Q HN 0.443 nan 8.270 nan 0.000 0.439 886 K N 0.372 120.802 120.400 0.051 0.000 2.211 886 K HA -0.032 4.288 4.320 -0.001 0.000 0.203 886 K C 1.675 178.309 176.600 0.057 0.000 1.050 886 K CA 0.700 57.008 56.287 0.036 0.000 0.945 886 K CB 0.078 32.583 32.500 0.007 0.000 0.732 886 K HN 0.318 nan 8.250 nan 0.000 0.451 887 L N 0.871 122.145 121.223 0.085 0.000 2.653 887 L HA 0.095 4.434 4.340 -0.001 0.000 0.231 887 L C -0.033 176.934 176.870 0.161 0.000 1.153 887 L CA -0.308 54.611 54.840 0.133 0.000 0.933 887 L CB -0.218 41.931 42.059 0.150 0.000 1.175 887 L HN -0.017 nan 8.230 nan 0.000 0.473 891 R N -0.225 120.158 120.500 -0.195 0.000 2.280 891 R HA 0.034 4.373 4.340 -0.001 0.000 0.207 891 R C 1.042 177.060 176.300 -0.469 0.000 1.043 891 R CA 0.995 56.857 56.100 -0.397 0.000 1.006 891 R CB -0.033 29.883 30.300 -0.641 0.000 0.885 891 R HN 0.302 nan 8.270 nan 0.000 0.467 892 Y N -0.510 119.770 120.300 -0.034 0.000 2.507 892 Y HA 0.185 4.734 4.550 -0.001 0.000 0.254 892 Y C 1.581 177.243 175.900 -0.398 0.000 1.171 892 Y CA -0.508 57.432 58.100 -0.267 0.000 1.238 892 Y CB 0.188 38.365 38.460 -0.472 0.000 1.148 892 Y HN -0.088 nan 8.280 nan 0.000 0.525 893 L N 0.205 121.479 121.223 0.085 0.000 2.034 893 L HA -0.369 3.971 4.340 -0.001 0.000 0.217 893 L C 1.697 178.712 176.870 0.240 0.000 1.077 893 L CA 1.519 56.557 54.840 0.330 0.000 0.769 893 L CB -0.455 41.788 42.059 0.306 0.000 0.890 893 L HN 0.394 nan 8.230 nan 0.000 0.435 894 N N -1.192 117.584 118.700 0.126 0.000 2.443 894 N HA -0.207 4.533 4.740 -0.001 0.000 0.184 894 N C 1.563 177.122 175.510 0.082 0.000 1.037 894 N CA 1.000 54.119 53.050 0.116 0.000 0.896 894 N CB -0.171 38.368 38.487 0.086 0.000 0.959 894 N HN 0.441 nan 8.380 nan 0.000 0.442 895 Y N 0.117 120.327 120.300 -0.150 0.000 2.301 895 Y HA 0.046 4.595 4.550 -0.001 0.000 0.295 895 Y C 1.573 177.387 175.900 -0.143 0.000 1.119 895 Y CA 0.811 58.800 58.100 -0.185 0.000 1.162 895 Y CB -0.348 37.936 38.460 -0.294 0.000 1.046 895 Y HN -0.189 nan 8.280 nan 0.000 0.538 896 F N 0.514 120.394 119.950 -0.115 0.000 2.234 896 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 896 F C 2.640 178.090 175.800 -0.582 0.000 1.087 896 F CA 0.823 58.563 58.000 -0.433 0.000 1.340 896 F CB -1.579 37.160 39.000 -0.435 0.000 1.031 896 F HN 0.145 nan 8.300 nan 0.000 0.500 897 A N 0.171 122.917 122.820 -0.124 0.000 1.948 897 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 897 A C 2.134 179.684 177.584 -0.056 0.000 1.177 897 A CA 2.402 54.458 52.037 0.031 0.000 0.636 897 A CB -1.498 17.669 19.000 0.279 0.000 0.815 897 A HN 0.436 nan 8.150 nan 0.000 0.449 898 T N -2.654 111.826 114.554 -0.123 0.000 3.129 898 T HA 0.186 4.536 4.350 -0.001 0.000 0.251 898 T C 0.509 175.110 174.700 -0.166 0.000 1.117 898 T CA -0.132 61.899 62.100 -0.114 0.000 1.034 898 T CB 0.023 68.835 68.868 -0.093 0.000 0.968 898 T HN 0.165 nan 8.240 nan 0.000 0.526 899 K N 1.191 121.446 120.400 -0.242 0.000 2.118 899 K HA 0.663 4.983 4.320 -0.001 0.000 0.267 899 K C 1.408 177.906 176.600 -0.170 0.000 0.991 899 K CA -0.193 55.962 56.287 -0.221 0.000 0.916 899 K CB 1.135 33.473 32.500 -0.270 0.000 1.041 899 K HN 0.082 nan 8.250 nan 0.000 0.455 900 A N 1.571 124.320 122.820 -0.118 0.000 1.940 900 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 900 A C 1.133 178.653 177.584 -0.106 0.000 1.176 900 A CA 1.790 53.775 52.037 -0.086 0.000 0.631 900 A CB 0.003 18.968 19.000 -0.058 0.000 0.814 900 A HN 0.506 nan 8.150 nan 0.000 0.446 901 S N -0.805 114.810 115.700 -0.141 0.000 2.395 901 S HA 0.444 4.913 4.470 -0.001 0.000 0.207 901 S C -1.960 172.477 174.600 -0.272 0.000 1.454 901 S CA -1.353 56.749 58.200 -0.164 0.000 1.211 901 S CB 1.019 64.158 63.200 -0.102 0.000 1.093 901 S HN 0.149 nan 8.310 nan 0.000 0.472 902 P HA -0.089 nan 4.420 nan 0.000 0.216 902 P C 1.364 178.325 177.300 -0.564 0.000 1.150 902 P CA 1.401 64.062 63.100 -0.732 0.000 0.837 902 P CB -0.234 30.436 31.700 -1.717 0.000 0.786 903 T N -0.643 113.690 114.554 -0.368 0.000 2.833 903 T HA -0.067 4.283 4.350 -0.001 0.000 0.269 903 T C 2.111 176.709 174.700 -0.170 0.000 1.054 903 T CA 1.670 63.660 62.100 -0.183 0.000 1.135 903 T CB -1.102 67.735 68.868 -0.051 0.000 0.869 903 T HN 0.210 nan 8.240 nan 0.000 0.466 904 G N 1.190 109.899 108.800 -0.153 0.000 2.418 904 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 904 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 904 G C 1.670 176.520 174.900 -0.082 0.000 1.158 904 G CA 0.857 45.904 45.100 -0.089 0.000 0.771 904 G HN 0.455 nan 8.290 nan 0.000 0.545 905 V N 1.195 121.027 119.914 -0.136 0.000 2.358 905 V HA -0.111 4.009 4.120 -0.001 0.000 0.246 905 V C 2.760 178.759 176.094 -0.157 0.000 1.047 905 V CA 1.292 63.550 62.300 -0.071 0.000 1.035 905 V CB -0.424 31.410 31.823 0.019 0.000 0.658 905 V HN 0.372 nan 8.190 nan 0.000 0.452 906 I N -0.256 120.060 120.570 -0.424 0.000 2.208 906 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 906 I C 2.315 178.373 176.117 -0.097 0.000 1.097 906 I CA 1.730 62.761 61.300 -0.449 0.000 1.363 906 I CB -0.275 37.423 38.000 -0.502 0.000 1.051 906 I HN 0.271 nan 8.210 nan 0.000 0.413 907 L N -0.085 121.109 121.223 -0.048 0.000 2.156 907 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 907 L C 2.046 179.019 176.870 0.172 0.000 1.095 907 L CA 0.904 55.796 54.840 0.088 0.000 0.770 907 L CB -0.612 41.470 42.059 0.039 0.000 0.914 907 L HN 0.222 nan 8.230 nan 0.000 0.439 908 D N 0.380 120.835 120.400 0.091 0.000 2.097 908 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 908 D C 2.406 178.688 176.300 -0.031 0.000 0.984 908 D CA 1.145 55.197 54.000 0.087 0.000 0.826 908 D CB -0.171 40.700 40.800 0.119 0.000 0.973 908 D HN 0.201 nan 8.370 nan 0.000 0.460 909 L N -0.627 120.608 121.223 0.020 0.000 2.046 909 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 909 L C 2.378 179.234 176.870 -0.023 0.000 1.077 909 L CA 0.978 55.814 54.840 -0.007 0.000 0.747 909 L CB -0.354 41.752 42.059 0.078 0.000 0.896 909 L HN 0.198 nan 8.230 nan 0.000 0.432 910 W N 1.393 122.637 121.300 -0.093 0.000 2.358 910 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 910 W C 2.420 178.875 176.519 -0.106 0.000 1.208 910 W CA 1.736 59.036 57.345 -0.074 0.000 1.274 910 W CB -0.048 29.387 29.460 -0.041 0.000 1.138 910 W HN 0.097 nan 8.180 nan 0.000 0.515 911 E N -0.114 120.040 120.200 -0.076 0.000 2.051 911 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 911 E C 2.339 178.594 176.600 -0.575 0.000 0.991 911 E CA 1.330 57.575 56.400 -0.258 0.000 0.799 911 E CB -0.683 29.005 29.700 -0.019 0.000 0.748 911 E HN 0.305 nan 8.360 nan 0.000 0.449 912 A N 2.117 124.452 122.820 -0.807 0.000 1.986 912 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 912 A C 2.093 179.449 177.584 -0.379 0.000 1.171 912 A CA 1.793 53.369 52.037 -0.768 0.000 0.640 912 A CB -0.651 18.019 19.000 -0.551 0.000 0.811 912 A HN 0.266 nan 8.150 nan 0.000 0.451 913 R N -1.051 119.225 120.500 -0.373 0.000 2.317 913 R HA 0.120 4.460 4.340 -0.001 0.000 0.208 913 R C -0.188 175.898 176.300 -0.356 0.000 0.914 913 R CA -0.155 55.768 56.100 -0.295 0.000 1.060 913 R CB 0.027 30.186 30.300 -0.235 0.000 1.015 913 R HN 0.364 nan 8.270 nan 0.000 0.498 914 Q N 1.159 120.680 119.800 -0.464 0.000 2.256 914 Q HA 0.219 4.559 4.340 -0.001 0.000 0.232 914 Q C -0.195 175.656 176.000 -0.249 0.000 0.965 914 Q CA -0.191 55.323 55.803 -0.482 0.000 0.908 914 Q CB 1.010 29.301 28.738 -0.746 0.000 1.209 914 Q HN 0.185 nan 8.270 nan 0.000 0.489 915 Q N 0.205 119.872 119.800 -0.222 0.000 2.712 915 Q HA 0.479 4.819 4.340 -0.001 0.000 0.267 915 Q C -0.591 175.374 176.000 -0.059 0.000 1.062 915 Q CA -0.626 55.117 55.803 -0.100 0.000 0.888 915 Q CB 1.251 29.935 28.738 -0.090 0.000 1.374 915 Q HN 0.523 nan 8.270 nan 0.000 0.498 919 D N -1.721 118.534 120.400 -0.242 0.000 2.781 919 D HA 0.401 5.041 4.640 -0.001 0.000 0.295 919 D C 0.777 177.123 176.300 0.076 0.000 1.143 919 D CA -0.846 53.156 54.000 0.002 0.000 1.076 919 D CB 0.558 41.423 40.800 0.108 0.000 1.444 919 D HN 0.369 nan 8.370 nan 0.000 0.567 920 L N 0.206 121.602 121.223 0.288 0.000 2.645 920 L HA 0.137 4.477 4.340 -0.001 0.000 0.235 920 L C 1.665 178.613 176.870 0.129 0.000 1.150 920 L CA 0.086 55.095 54.840 0.281 0.000 0.911 920 L CB -1.095 41.099 42.059 0.224 0.000 1.077 920 L HN 0.378 nan 8.230 nan 0.000 0.438 921 N N 0.723 119.494 118.700 0.118 0.000 2.061 921 N HA -0.262 4.477 4.740 -0.001 0.000 0.193 921 N C 2.086 177.632 175.510 0.060 0.000 1.030 921 N CA 1.968 55.061 53.050 0.071 0.000 0.856 921 N CB 0.064 38.585 38.487 0.058 0.000 1.023 921 N HN 0.360 nan 8.380 nan 0.000 0.424 922 S N -0.757 115.019 115.700 0.127 0.000 2.428 922 S HA -0.063 4.407 4.470 -0.001 0.000 0.230 922 S C 1.852 176.429 174.600 -0.038 0.000 1.014 922 S CA 0.530 58.795 58.200 0.108 0.000 0.957 922 S CB -0.387 62.967 63.200 0.256 0.000 0.784 922 S HN 0.325 nan 8.310 nan 0.000 0.499 923 L N 2.074 123.177 121.223 -0.201 0.000 2.068 923 L HA 0.361 4.700 4.340 -0.001 0.000 0.204 923 L C 2.682 179.422 176.870 -0.216 0.000 1.076 923 L CA 1.581 56.157 54.840 -0.440 0.000 0.753 923 L CB -1.394 40.184 42.059 -0.801 0.000 0.910 923 L HN 0.307 nan 8.230 nan 0.000 0.439 924 A N -1.390 121.355 122.820 -0.125 0.000 1.902 924 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 924 A C 2.539 180.092 177.584 -0.052 0.000 1.181 924 A CA 2.046 54.041 52.037 -0.069 0.000 0.623 924 A CB -1.212 17.773 19.000 -0.026 0.000 0.818 924 A HN 0.534 nan 8.150 nan 0.000 0.443 925 S N -0.576 115.102 115.700 -0.037 0.000 2.399 925 S HA 0.019 4.488 4.470 -0.001 0.000 0.231 925 S C 2.049 176.631 174.600 -0.029 0.000 1.022 925 S CA 1.483 59.670 58.200 -0.021 0.000 0.983 925 S CB -0.409 62.790 63.200 -0.002 0.000 0.803 925 S HN 0.784 nan 8.310 nan 0.000 0.480 926 A N 1.374 124.163 122.820 -0.051 0.000 1.874 926 A HA 0.215 4.535 4.320 -0.001 0.000 0.214 926 A C 2.162 179.715 177.584 -0.051 0.000 1.189 926 A CA 0.997 53.004 52.037 -0.049 0.000 0.615 926 A CB -0.756 18.200 19.000 -0.072 0.000 0.830 926 A HN 0.549 nan 8.150 nan 0.000 0.443 927 L N -0.302 120.880 121.223 -0.069 0.000 2.187 927 L HA -0.189 4.151 4.340 -0.001 0.000 0.213 927 L C 2.703 179.551 176.870 -0.038 0.000 1.100 927 L CA 1.511 56.317 54.840 -0.056 0.000 0.765 927 L CB -0.378 41.641 42.059 -0.066 0.000 0.904 927 L HN 0.521 nan 8.230 nan 0.000 0.437 928 E N 0.841 121.022 120.200 -0.033 0.000 2.072 928 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 928 E C 0.694 177.282 176.600 -0.019 0.000 0.985 928 E CA 0.665 57.052 56.400 -0.022 0.000 0.801 928 E CB 0.190 29.880 29.700 -0.017 0.000 0.750 928 E HN 0.537 nan 8.360 nan 0.000 0.452 932 K N 1.559 121.947 120.400 -0.020 0.000 3.192 932 K HA 0.294 4.614 4.320 -0.001 0.000 0.269 932 K C 1.516 178.105 176.600 -0.018 0.000 1.270 932 K CA -0.108 56.167 56.287 -0.020 0.000 1.249 932 K CB 0.459 32.944 32.500 -0.025 0.000 1.528 932 K HN 0.194 nan 8.250 nan 0.000 0.360 933 S N 0.871 116.562 115.700 -0.015 0.000 2.381 933 S HA -0.216 4.253 4.470 -0.001 0.000 0.230 933 S C 1.177 175.770 174.600 -0.011 0.000 1.052 933 S CA 1.337 59.529 58.200 -0.012 0.000 1.068 933 S CB -0.011 63.183 63.200 -0.010 0.000 0.918 933 S HN 0.608 nan 8.310 nan 0.000 0.448 937 V N 1.453 121.363 119.914 -0.008 0.000 2.287 937 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 937 V C 1.724 177.816 176.094 -0.004 0.000 1.053 937 V CA 1.822 64.120 62.300 -0.004 0.000 1.027 937 V CB -0.911 30.909 31.823 -0.004 0.000 0.646 937 V HN 0.445 nan 8.190 nan 0.000 0.447 941 T N 0.726 115.283 114.554 0.005 0.000 2.869 941 T HA 0.016 4.365 4.350 -0.001 0.000 0.270 941 T C 0.549 175.252 174.700 0.005 0.000 1.082 941 T CA 2.107 64.210 62.100 0.004 0.000 1.123 941 T CB -0.308 68.561 68.868 0.002 0.000 0.856 941 T HN 0.682 nan 8.240 nan 0.000 0.499 942 D N 0.000 120.404 120.400 0.007 0.000 6.856 942 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 942 D CA 0.000 54.004 54.000 0.007 0.000 0.868 942 D CB 0.000 40.802 40.800 0.004 0.000 0.688 942 D HN 0.000 nan 8.370 nan 0.000 0.683