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 3bas_1_B DATA FIRST_RESID 832 DATA SEQUENCE SHMPLLSIAR QEEEMKEQLK QMDKMKEDLA KTERIKKELE EQNVTLLEQK DATA SEQUENCE NDLFGSMKQL EDKVEELLSK NYHLENEVAR LKKLVGE 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 832 S HA 0.000 nan 4.470 nan 0.000 0.327 832 S C 0.000 174.597 174.600 -0.005 0.000 1.055 832 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 832 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 833 H N 3.032 122.102 119.070 -0.000 0.000 2.551 833 H HA 0.338 4.898 4.556 0.007 0.000 0.271 833 H C 0.736 176.064 175.328 -0.000 0.000 0.984 833 H CA -0.135 55.913 56.048 -0.000 0.000 1.164 833 H CB 0.265 30.026 29.762 -0.000 0.000 1.437 833 H HN 0.321 nan 8.280 nan 0.000 0.550 834 M N 2.457 122.116 119.600 0.098 0.000 2.240 834 M HA 0.100 4.584 4.480 0.007 0.000 0.333 834 M C -2.000 174.328 176.300 0.046 0.000 1.110 834 M CA -1.716 53.618 55.300 0.057 0.000 1.173 834 M CB 0.323 32.940 32.600 0.029 0.000 1.458 834 M HN -0.046 nan 8.290 nan 0.000 0.458 835 P HA 0.166 nan 4.420 nan 0.000 0.264 835 P C -1.326 175.986 177.300 0.019 0.000 1.229 835 P CA 0.535 63.649 63.100 0.023 0.000 0.780 835 P CB 0.074 31.784 31.700 0.017 0.000 0.808 836 L N 3.461 124.696 121.223 0.020 0.000 2.322 836 L HA 0.481 4.826 4.340 0.007 0.000 0.269 836 L C 0.733 177.610 176.870 0.012 0.000 1.012 836 L CA -1.450 53.398 54.840 0.015 0.000 0.815 836 L CB 1.463 43.532 42.059 0.016 0.000 1.295 836 L HN 0.188 nan 8.230 nan 0.000 0.438 837 L N 0.500 121.728 121.223 0.009 0.000 2.350 837 L HA 0.217 4.561 4.340 0.007 0.000 0.275 837 L C 1.502 178.376 176.870 0.007 0.000 1.099 837 L CA -0.055 54.789 54.840 0.007 0.000 0.808 837 L CB 1.621 43.683 42.059 0.005 0.000 1.149 837 L HN 0.726 nan 8.230 nan 0.000 0.442 838 S N 1.903 117.606 115.700 0.006 0.000 2.408 838 S HA -0.278 4.197 4.470 0.007 0.000 0.241 838 S C 1.697 176.300 174.600 0.005 0.000 1.080 838 S CA 2.284 60.487 58.200 0.006 0.000 1.109 838 S CB -0.299 62.904 63.200 0.005 0.000 0.966 838 S HN 0.619 nan 8.310 nan 0.000 0.449 839 I N 1.041 121.614 120.570 0.004 0.000 2.286 839 I HA -0.117 4.058 4.170 0.007 0.000 0.248 839 I C 2.071 178.190 176.117 0.004 0.000 1.115 839 I CA 1.680 62.982 61.300 0.004 0.000 1.392 839 I CB -0.580 37.422 38.000 0.003 0.000 1.065 839 I HN 0.270 nan 8.210 nan 0.000 0.418 840 A N 0.129 122.951 122.820 0.005 0.000 1.903 840 A HA -0.087 4.238 4.320 0.007 0.000 0.213 840 A C 2.377 179.965 177.584 0.006 0.000 1.185 840 A CA 1.232 53.272 52.037 0.005 0.000 0.628 840 A CB -0.577 18.425 19.000 0.005 0.000 0.830 840 A HN 0.406 nan 8.150 nan 0.000 0.446 841 R N 0.087 120.592 120.500 0.009 0.000 2.081 841 R HA -0.169 4.175 4.340 0.007 0.000 0.235 841 R C 2.167 178.473 176.300 0.010 0.000 1.131 841 R CA 2.250 58.357 56.100 0.012 0.000 0.960 841 R CB -0.810 29.498 30.300 0.015 0.000 0.856 841 R HN 0.476 nan 8.270 nan 0.000 0.436 842 Q N 0.636 120.440 119.800 0.008 0.000 2.030 842 Q HA -0.217 4.128 4.340 0.007 0.000 0.204 842 Q C 1.949 177.952 176.000 0.005 0.000 0.986 842 Q CA 2.507 58.314 55.803 0.006 0.000 0.843 842 Q CB -0.354 28.387 28.738 0.005 0.000 0.904 842 Q HN 0.593 nan 8.270 nan 0.000 0.420 843 E N -0.490 119.712 120.200 0.004 0.000 2.110 843 E HA -0.232 4.122 4.350 0.007 0.000 0.193 843 E C 1.718 178.319 176.600 0.002 0.000 0.988 843 E CA 1.452 57.853 56.400 0.002 0.000 0.804 843 E CB -0.178 29.523 29.700 0.001 0.000 0.745 843 E HN 0.371 nan 8.360 nan 0.000 0.458 844 E N 0.154 120.356 120.200 0.003 0.000 2.106 844 E HA -0.164 4.190 4.350 0.007 0.000 0.192 844 E C 1.764 178.366 176.600 0.004 0.000 0.984 844 E CA 1.151 57.552 56.400 0.002 0.000 0.806 844 E CB 0.053 29.755 29.700 0.003 0.000 0.750 844 E HN 0.249 nan 8.360 nan 0.000 0.458 845 E N -0.422 119.783 120.200 0.008 0.000 2.107 845 E HA -0.138 4.216 4.350 0.007 0.000 0.191 845 E C 1.883 178.487 176.600 0.006 0.000 0.982 845 E CA 0.765 57.171 56.400 0.010 0.000 0.809 845 E CB -0.262 29.445 29.700 0.012 0.000 0.756 845 E HN 0.264 nan 8.360 nan 0.000 0.459 846 M N 1.227 120.829 119.600 0.005 0.000 2.175 846 M HA -0.102 4.382 4.480 0.007 0.000 0.264 846 M C 1.711 178.012 176.300 0.002 0.000 1.063 846 M CA 1.594 56.896 55.300 0.003 0.000 1.119 846 M CB -0.062 32.539 32.600 0.002 0.000 1.377 846 M HN -0.124 nan 8.290 nan 0.000 0.415 847 K N -0.748 119.653 120.400 0.001 0.000 2.057 847 K HA -0.184 4.141 4.320 0.007 0.000 0.206 847 K C 1.951 178.551 176.600 -0.001 0.000 1.050 847 K CA 1.526 57.812 56.287 -0.001 0.000 0.935 847 K CB -0.249 32.250 32.500 -0.003 0.000 0.715 847 K HN 0.262 nan 8.250 nan 0.000 0.439 848 E N 0.801 121.001 120.200 0.000 0.000 2.265 848 E HA -0.166 4.188 4.350 0.007 0.000 0.196 848 E C 1.865 178.467 176.600 0.003 0.000 0.996 848 E CA 1.200 57.601 56.400 0.001 0.000 0.832 848 E CB 0.155 29.858 29.700 0.005 0.000 0.756 848 E HN 0.142 nan 8.360 nan 0.000 0.491 849 Q N -0.319 119.483 119.800 0.004 0.000 2.089 849 Q HA 0.041 4.385 4.340 0.007 0.000 0.195 849 Q C 2.355 178.356 176.000 0.002 0.000 0.963 849 Q CA 0.804 56.609 55.803 0.004 0.000 0.834 849 Q CB -0.276 28.464 28.738 0.004 0.000 0.906 849 Q HN 0.372 nan 8.270 nan 0.000 0.452 850 L N 0.539 121.763 121.223 0.001 0.000 2.083 850 L HA -0.193 4.151 4.340 0.007 0.000 0.209 850 L C 2.532 179.402 176.870 0.000 0.000 1.083 850 L CA 1.222 56.062 54.840 0.001 0.000 0.752 850 L CB -0.415 41.644 42.059 -0.000 0.000 0.899 850 L HN 0.203 nan 8.230 nan 0.000 0.433 851 K N 0.035 120.435 120.400 -0.000 0.000 1.985 851 K HA -0.228 4.096 4.320 0.007 0.000 0.210 851 K C 2.207 178.807 176.600 0.000 0.000 1.047 851 K CA 1.577 57.864 56.287 -0.001 0.000 0.932 851 K CB -0.061 32.437 32.500 -0.002 0.000 0.716 851 K HN 0.276 nan 8.250 nan 0.000 0.439 852 Q N -0.159 119.642 119.800 0.001 0.000 2.181 852 Q HA -0.207 4.137 4.340 0.007 0.000 0.205 852 Q C 2.004 178.005 176.000 0.002 0.000 0.980 852 Q CA 1.580 57.384 55.803 0.002 0.000 0.862 852 Q CB -0.039 28.701 28.738 0.004 0.000 0.905 852 Q HN 0.265 nan 8.270 nan 0.000 0.429 853 M N 0.854 120.455 119.600 0.002 0.000 2.077 853 M HA -0.148 4.336 4.480 0.007 0.000 0.261 853 M C 1.029 177.329 176.300 0.001 0.000 1.070 853 M CA 1.789 57.089 55.300 0.001 0.000 1.125 853 M CB -0.252 32.349 32.600 0.001 0.000 1.339 853 M HN -0.021 nan 8.290 nan 0.000 0.409 854 D N 0.209 120.610 120.400 0.000 0.000 2.149 854 D HA -0.195 4.449 4.640 0.007 0.000 0.198 854 D C 1.930 178.231 176.300 0.000 0.000 0.990 854 D CA 1.316 55.316 54.000 -0.000 0.000 0.839 854 D CB -0.358 40.442 40.800 -0.001 0.000 0.948 854 D HN 0.529 nan 8.370 nan 0.000 0.460 855 K N 0.161 120.561 120.400 0.000 0.000 2.057 855 K HA -0.087 4.237 4.320 0.007 0.000 0.207 855 K C 2.081 178.681 176.600 0.001 0.000 1.049 855 K CA 0.881 57.168 56.287 0.000 0.000 0.931 855 K CB -0.029 32.471 32.500 0.001 0.000 0.714 855 K HN 0.079 nan 8.250 nan 0.000 0.440 856 M N 0.413 120.014 119.600 0.001 0.000 2.175 856 M HA -0.121 4.363 4.480 0.007 0.000 0.264 856 M C 2.085 178.385 176.300 0.001 0.000 1.063 856 M CA 1.444 56.745 55.300 0.001 0.000 1.119 856 M CB -0.146 32.455 32.600 0.001 0.000 1.377 856 M HN 0.096 nan 8.290 nan 0.000 0.415 857 K N 0.366 120.766 120.400 0.001 0.000 2.147 857 K HA -0.156 4.169 4.320 0.007 0.000 0.205 857 K C 1.731 178.331 176.600 0.000 0.000 1.049 857 K CA 1.245 57.532 56.287 0.000 0.000 0.936 857 K CB 0.077 32.577 32.500 0.000 0.000 0.722 857 K HN 0.387 nan 8.250 nan 0.000 0.446 858 E N 0.267 120.467 120.200 0.000 0.000 2.076 858 E HA -0.130 4.224 4.350 0.007 0.000 0.190 858 E C 1.441 178.041 176.600 0.000 0.000 0.979 858 E CA 1.069 57.469 56.400 0.000 0.000 0.807 858 E CB 0.109 29.809 29.700 -0.000 0.000 0.761 858 E HN 0.210 nan 8.360 nan 0.000 0.454 859 D N 0.541 120.941 120.400 0.000 0.000 2.144 859 D HA -0.138 4.507 4.640 0.007 0.000 0.199 859 D C 1.760 178.061 176.300 0.000 0.000 0.984 859 D CA 0.536 54.536 54.000 0.000 0.000 0.834 859 D CB -0.029 40.771 40.800 0.001 0.000 0.955 859 D HN 0.023 nan 8.370 nan 0.000 0.465 860 L N 0.516 121.739 121.223 0.000 0.000 2.044 860 L HA 0.030 4.374 4.340 0.007 0.000 0.205 860 L C 2.068 178.938 176.870 0.000 0.000 1.075 860 L CA 1.531 56.371 54.840 0.000 0.000 0.747 860 L CB -0.783 41.276 42.059 0.000 0.000 0.903 860 L HN -0.007 nan 8.230 nan 0.000 0.435 861 A N -0.699 122.121 122.820 0.000 0.000 1.908 861 A HA -0.272 4.052 4.320 0.007 0.000 0.218 861 A C 2.470 180.054 177.584 -0.000 0.000 1.181 861 A CA 2.089 54.126 52.037 -0.000 0.000 0.627 861 A CB -0.618 18.381 19.000 -0.000 0.000 0.818 861 A HN 0.468 nan 8.150 nan 0.000 0.445 862 K N -1.109 119.291 120.400 0.000 0.000 2.057 862 K HA -0.105 4.220 4.320 0.007 0.000 0.206 862 K C 1.971 178.571 176.600 0.000 0.000 1.050 862 K CA 1.711 57.998 56.287 0.000 0.000 0.935 862 K CB -0.264 32.236 32.500 0.000 0.000 0.715 862 K HN 0.460 nan 8.250 nan 0.000 0.439 863 T N 0.700 115.254 114.554 0.000 0.000 2.867 863 T HA -0.117 4.238 4.350 0.007 0.000 0.268 863 T C 1.548 176.248 174.700 -0.000 0.000 1.057 863 T CA 1.368 63.468 62.100 -0.000 0.000 1.136 863 T CB -0.069 68.799 68.868 -0.000 0.000 0.874 863 T HN 0.334 nan 8.240 nan 0.000 0.466 864 E N 1.106 121.306 120.200 -0.000 0.000 2.047 864 E HA -0.031 4.323 4.350 0.007 0.000 0.191 864 E C 2.355 178.955 176.600 -0.000 0.000 0.987 864 E CA 0.826 57.226 56.400 -0.000 0.000 0.799 864 E CB -0.029 29.671 29.700 -0.000 0.000 0.752 864 E HN 0.277 nan 8.360 nan 0.000 0.449 865 R N 0.151 120.651 120.500 -0.000 0.000 2.083 865 R HA -0.125 4.220 4.340 0.007 0.000 0.237 865 R C 2.297 178.597 176.300 -0.000 0.000 1.137 865 R CA 1.744 57.844 56.100 -0.000 0.000 0.951 865 R CB -0.357 29.943 30.300 -0.000 0.000 0.851 865 R HN 0.258 nan 8.270 nan 0.000 0.434 866 I N 0.897 121.467 120.570 -0.000 0.000 2.286 866 I HA -0.282 3.893 4.170 0.007 0.000 0.248 866 I C 2.628 178.745 176.117 -0.000 0.000 1.115 866 I CA 1.257 62.557 61.300 -0.000 0.000 1.392 866 I CB -0.319 37.681 38.000 -0.000 0.000 1.065 866 I HN 0.265 nan 8.210 nan 0.000 0.418 867 K N 1.243 121.643 120.400 -0.001 0.000 2.057 867 K HA -0.198 4.127 4.320 0.007 0.000 0.207 867 K C 2.131 178.731 176.600 -0.001 0.000 1.049 867 K CA 1.257 57.543 56.287 -0.001 0.000 0.931 867 K CB 0.124 32.623 32.500 -0.001 0.000 0.714 867 K HN 0.058 nan 8.250 nan 0.000 0.440 868 K N 1.175 121.575 120.400 -0.001 0.000 2.097 868 K HA -0.135 4.189 4.320 0.007 0.000 0.206 868 K C 1.964 178.563 176.600 -0.001 0.000 1.049 868 K CA 1.540 57.826 56.287 -0.001 0.000 0.933 868 K CB -0.202 32.298 32.500 -0.001 0.000 0.717 868 K HN 0.399 nan 8.250 nan 0.000 0.442 869 E N 0.656 120.856 120.200 -0.000 0.000 2.150 869 E HA -0.073 4.281 4.350 0.007 0.000 0.193 869 E C 2.133 178.732 176.600 -0.000 0.000 0.985 869 E CA 0.553 56.953 56.400 -0.000 0.000 0.814 869 E CB -0.085 29.615 29.700 0.000 0.000 0.752 869 E HN 0.162 nan 8.360 nan 0.000 0.466 870 L N 0.838 122.061 121.223 -0.001 0.000 2.093 870 L HA -0.171 4.173 4.340 0.007 0.000 0.208 870 L C 2.310 179.179 176.870 -0.001 0.000 1.085 870 L CA 1.106 55.946 54.840 -0.001 0.000 0.755 870 L CB -0.252 41.806 42.059 -0.001 0.000 0.904 870 L HN 0.127 nan 8.230 nan 0.000 0.435 871 E N 0.130 120.329 120.200 -0.002 0.000 2.038 871 E HA -0.251 4.103 4.350 0.007 0.000 0.195 871 E C 2.084 178.682 176.600 -0.002 0.000 1.000 871 E CA 1.504 57.903 56.400 -0.002 0.000 0.803 871 E CB -0.034 29.665 29.700 -0.002 0.000 0.750 871 E HN 0.493 nan 8.360 nan 0.000 0.448 872 E N 0.640 120.839 120.200 -0.001 0.000 2.085 872 E HA -0.251 4.104 4.350 0.007 0.000 0.194 872 E C 2.232 178.832 176.600 -0.000 0.000 0.994 872 E CA 1.135 57.534 56.400 -0.001 0.000 0.801 872 E CB -0.100 29.600 29.700 -0.000 0.000 0.743 872 E HN 0.308 nan 8.360 nan 0.000 0.453 873 Q N 0.383 120.183 119.800 -0.000 0.000 2.084 873 Q HA -0.138 4.207 4.340 0.007 0.000 0.202 873 Q C 1.962 177.962 176.000 -0.000 0.000 0.978 873 Q CA 1.062 56.865 55.803 0.000 0.000 0.844 873 Q CB -0.065 28.674 28.738 0.001 0.000 0.898 873 Q HN 0.186 nan 8.270 nan 0.000 0.426 874 N N -0.014 118.685 118.700 -0.001 0.000 2.166 874 N HA -0.116 4.629 4.740 0.007 0.000 0.186 874 N C 1.765 177.273 175.510 -0.004 0.000 1.019 874 N CA 0.825 53.873 53.050 -0.003 0.000 0.856 874 N CB -0.299 38.185 38.487 -0.004 0.000 0.993 874 N HN 0.015 nan 8.380 nan 0.000 0.426 875 V N 0.700 120.612 119.914 -0.003 0.000 2.295 875 V HA -0.240 3.884 4.120 0.007 0.000 0.246 875 V C 2.132 178.225 176.094 -0.002 0.000 1.049 875 V CA 1.950 64.248 62.300 -0.004 0.000 1.024 875 V CB -0.990 30.831 31.823 -0.003 0.000 0.648 875 V HN 0.362 nan 8.190 nan 0.000 0.447 876 T N 0.350 114.904 114.554 0.000 0.000 2.708 876 T HA -0.153 4.201 4.350 0.007 0.000 0.266 876 T C 1.909 176.611 174.700 0.004 0.000 1.037 876 T CA 1.636 63.738 62.100 0.002 0.000 1.146 876 T CB -0.337 68.533 68.868 0.003 0.000 0.865 876 T HN 0.271 nan 8.240 nan 0.000 0.435 877 L N 0.221 121.445 121.223 0.003 0.000 2.012 877 L HA -0.092 4.252 4.340 0.007 0.000 0.210 877 L C 2.487 179.359 176.870 0.004 0.000 1.073 877 L CA 0.885 55.727 54.840 0.004 0.000 0.748 877 L CB -0.548 41.513 42.059 0.003 0.000 0.891 877 L HN 0.215 nan 8.230 nan 0.000 0.431 878 L N 0.034 121.256 121.223 -0.002 0.000 2.012 878 L HA -0.253 4.092 4.340 0.007 0.000 0.210 878 L C 2.461 179.330 176.870 -0.003 0.000 1.073 878 L CA 1.832 56.667 54.840 -0.007 0.000 0.748 878 L CB -0.510 41.541 42.059 -0.013 0.000 0.891 878 L HN 0.229 nan 8.230 nan 0.000 0.431 879 E N -1.186 119.015 120.200 0.001 0.000 2.110 879 E HA -0.271 4.084 4.350 0.007 0.000 0.193 879 E C 2.129 178.738 176.600 0.015 0.000 0.988 879 E CA 1.411 57.815 56.400 0.006 0.000 0.804 879 E CB -0.022 29.681 29.700 0.005 0.000 0.745 879 E HN 0.661 nan 8.360 nan 0.000 0.458 880 Q N 0.071 119.880 119.800 0.015 0.000 2.123 880 Q HA -0.145 4.200 4.340 0.007 0.000 0.199 880 Q C 2.138 178.158 176.000 0.034 0.000 0.966 880 Q CA 1.005 56.822 55.803 0.022 0.000 0.845 880 Q CB -0.050 28.699 28.738 0.018 0.000 0.907 880 Q HN 0.086 nan 8.270 nan 0.000 0.439 881 K N 1.247 121.666 120.400 0.031 0.000 2.057 881 K HA -0.132 4.193 4.320 0.007 0.000 0.206 881 K C 1.359 178.004 176.600 0.075 0.000 1.050 881 K CA 1.387 57.702 56.287 0.047 0.000 0.935 881 K CB -0.030 32.485 32.500 0.024 0.000 0.715 881 K HN 0.238 nan 8.250 nan 0.000 0.439 882 N N 0.501 119.228 118.700 0.045 0.000 2.289 882 N HA -0.166 4.579 4.740 0.007 0.000 0.184 882 N C 1.312 176.890 175.510 0.113 0.000 1.016 882 N CA 1.289 54.374 53.050 0.059 0.000 0.872 882 N CB -0.069 38.425 38.487 0.012 0.000 0.973 882 N HN 0.309 nan 8.380 nan 0.000 0.433 883 D N 0.730 121.177 120.400 0.078 0.000 2.149 883 D HA 0.001 4.646 4.640 0.007 0.000 0.201 883 D C 1.901 178.248 176.300 0.079 0.000 0.972 883 D CA 0.535 54.577 54.000 0.069 0.000 0.835 883 D CB 0.162 40.987 40.800 0.042 0.000 0.966 883 D HN 0.114 nan 8.370 nan 0.000 0.476 884 L N -0.431 120.844 121.223 0.087 0.000 2.141 884 L HA -0.071 4.274 4.340 0.007 0.000 0.209 884 L C 1.967 178.896 176.870 0.097 0.000 1.094 884 L CA 0.496 55.381 54.840 0.075 0.000 0.763 884 L CB -0.326 41.775 42.059 0.070 0.000 0.908 884 L HN 0.148 nan 8.230 nan 0.000 0.437 885 F N 0.531 120.481 119.950 0.000 0.000 2.146 885 F HA -0.093 4.434 4.527 0.000 0.000 0.298 885 F C 2.266 178.066 175.800 0.000 0.000 1.096 885 F CA 1.483 59.483 58.000 -0.000 0.000 1.275 885 F CB -0.513 38.487 39.000 -0.000 0.000 1.008 885 F HN -0.014 nan 8.300 nan 0.000 0.480 886 G N -1.147 107.752 108.800 0.166 0.000 2.422 886 G HA2 -0.237 3.727 3.960 0.007 0.000 0.218 886 G HA3 -0.237 3.727 3.960 0.007 0.000 0.218 886 G C 1.843 176.736 174.900 -0.013 0.000 1.146 886 G CA 1.012 46.156 45.100 0.073 0.000 0.769 886 G HN 0.398 nan 8.290 nan 0.000 0.547 887 S N -0.078 115.615 115.700 -0.011 0.000 2.387 887 S HA -0.072 4.403 4.470 0.007 0.000 0.226 887 S C 2.226 176.784 174.600 -0.070 0.000 1.026 887 S CA 1.391 59.574 58.200 -0.029 0.000 0.972 887 S CB -0.195 62.998 63.200 -0.011 0.000 0.814 887 S HN 0.328 nan 8.310 nan 0.000 0.477 888 M N 2.047 121.577 119.600 -0.117 0.000 2.080 888 M HA -0.101 4.383 4.480 0.007 0.000 0.260 888 M C 1.601 177.782 176.300 -0.200 0.000 1.068 888 M CA 1.559 56.754 55.300 -0.175 0.000 1.109 888 M CB -0.310 32.122 32.600 -0.280 0.000 1.342 888 M HN -0.064 nan 8.290 nan 0.000 0.405 889 K N -0.022 120.228 120.400 -0.250 0.000 2.026 889 K HA -0.132 4.193 4.320 0.007 0.000 0.208 889 K C 2.044 178.582 176.600 -0.103 0.000 1.048 889 K CA 1.743 57.912 56.287 -0.196 0.000 0.929 889 K CB -0.932 31.460 32.500 -0.180 0.000 0.713 889 K HN 0.592 nan 8.250 nan 0.000 0.439 890 Q N 0.512 120.267 119.800 -0.074 0.000 2.135 890 Q HA -0.077 4.268 4.340 0.007 0.000 0.204 890 Q C 2.285 178.259 176.000 -0.043 0.000 0.981 890 Q CA 1.098 56.874 55.803 -0.044 0.000 0.856 890 Q CB -0.185 28.535 28.738 -0.029 0.000 0.902 890 Q HN 0.242 nan 8.270 nan 0.000 0.425 891 L N 0.242 121.433 121.223 -0.054 0.000 2.072 891 L HA -0.153 4.191 4.340 0.007 0.000 0.205 891 L C 2.124 178.965 176.870 -0.047 0.000 1.079 891 L CA 1.024 55.837 54.840 -0.045 0.000 0.752 891 L CB -0.249 41.782 42.059 -0.047 0.000 0.906 891 L HN 0.214 nan 8.230 nan 0.000 0.436 892 E N 0.107 120.268 120.200 -0.065 0.000 2.085 892 E HA -0.236 4.119 4.350 0.007 0.000 0.194 892 E C 1.665 178.239 176.600 -0.043 0.000 0.994 892 E CA 1.403 57.767 56.400 -0.059 0.000 0.801 892 E CB -0.093 29.558 29.700 -0.082 0.000 0.743 892 E HN 0.438 nan 8.360 nan 0.000 0.453 893 D N 0.564 120.939 120.400 -0.042 0.000 2.117 893 D HA -0.149 4.496 4.640 0.007 0.000 0.197 893 D C 1.836 178.125 176.300 -0.019 0.000 0.987 893 D CA 1.051 55.034 54.000 -0.028 0.000 0.829 893 D CB -0.114 40.671 40.800 -0.026 0.000 0.961 893 D HN -0.074 nan 8.370 nan 0.000 0.460 894 K N 0.687 121.075 120.400 -0.020 0.000 2.057 894 K HA -0.073 4.251 4.320 0.007 0.000 0.207 894 K C 1.877 178.471 176.600 -0.009 0.000 1.049 894 K CA 0.735 57.014 56.287 -0.013 0.000 0.931 894 K CB -0.548 31.944 32.500 -0.014 0.000 0.714 894 K HN -0.020 nan 8.250 nan 0.000 0.440 895 V N 0.939 120.844 119.914 -0.015 0.000 2.343 895 V HA -0.192 3.933 4.120 0.007 0.000 0.247 895 V C 2.341 178.430 176.094 -0.007 0.000 1.051 895 V CA 2.125 64.418 62.300 -0.011 0.000 1.036 895 V CB -0.555 31.257 31.823 -0.018 0.000 0.654 895 V HN 0.455 nan 8.190 nan 0.000 0.451 896 E N 0.777 120.971 120.200 -0.011 0.000 2.110 896 E HA -0.256 4.099 4.350 0.007 0.000 0.193 896 E C 2.216 178.819 176.600 0.004 0.000 0.988 896 E CA 1.898 58.294 56.400 -0.006 0.000 0.804 896 E CB -0.358 29.335 29.700 -0.011 0.000 0.745 896 E HN 0.676 nan 8.360 nan 0.000 0.458 897 E N -0.168 120.034 120.200 0.003 0.000 2.106 897 E HA -0.144 4.211 4.350 0.007 0.000 0.192 897 E C 2.024 178.636 176.600 0.019 0.000 0.984 897 E CA 1.044 57.449 56.400 0.009 0.000 0.806 897 E CB -0.092 29.611 29.700 0.004 0.000 0.750 897 E HN 0.378 nan 8.360 nan 0.000 0.458 898 L N 0.589 121.822 121.223 0.017 0.000 2.313 898 L HA -0.042 4.302 4.340 0.007 0.000 0.214 898 L C 2.515 179.407 176.870 0.036 0.000 1.119 898 L CA 0.185 55.040 54.840 0.025 0.000 0.809 898 L CB -0.128 41.940 42.059 0.016 0.000 0.933 898 L HN 0.223 nan 8.230 nan 0.000 0.449 899 L N -0.377 120.864 121.223 0.031 0.000 2.109 899 L HA -0.153 4.191 4.340 0.007 0.000 0.207 899 L C 2.854 179.771 176.870 0.077 0.000 1.086 899 L CA 1.468 56.330 54.840 0.038 0.000 0.760 899 L CB -0.174 41.891 42.059 0.010 0.000 0.910 899 L HN 0.392 nan 8.230 nan 0.000 0.437 900 S N -0.734 115.011 115.700 0.074 0.000 2.387 900 S HA -0.166 4.308 4.470 0.007 0.000 0.226 900 S C 1.876 176.560 174.600 0.139 0.000 1.026 900 S CA 0.618 58.885 58.200 0.112 0.000 0.972 900 S CB -0.223 63.017 63.200 0.066 0.000 0.814 900 S HN 0.336 nan 8.310 nan 0.000 0.477 901 K N 1.210 121.670 120.400 0.100 0.000 2.217 901 K HA 0.051 4.375 4.320 0.007 0.000 0.202 901 K C 2.047 178.724 176.600 0.129 0.000 1.051 901 K CA 1.107 57.463 56.287 0.115 0.000 0.952 901 K CB -0.264 32.280 32.500 0.074 0.000 0.736 901 K HN 0.394 nan 8.250 nan 0.000 0.453 902 N N 0.244 119.013 118.700 0.116 0.000 2.106 902 N HA -0.194 4.551 4.740 0.007 0.000 0.188 902 N C 1.702 177.306 175.510 0.157 0.000 1.029 902 N CA 0.991 54.105 53.050 0.107 0.000 0.848 902 N CB -0.127 38.414 38.487 0.089 0.000 1.007 902 N HN 0.122 nan 8.380 nan 0.000 0.423 903 Y N 0.579 120.906 120.300 0.045 0.000 2.145 903 Y HA -0.195 4.359 4.550 0.007 0.000 0.286 903 Y C 2.427 178.365 175.900 0.063 0.000 1.145 903 Y CA 2.033 60.158 58.100 0.043 0.000 1.148 903 Y CB -1.119 37.367 38.460 0.044 0.000 0.981 903 Y HN 0.339 nan 8.280 nan 0.000 0.507 904 H N -0.288 118.757 119.070 -0.042 0.000 2.421 904 H HA -0.127 4.433 4.556 0.007 0.000 0.298 904 H C 2.090 177.357 175.328 -0.102 0.000 1.087 904 H CA 2.143 58.114 56.048 -0.129 0.000 1.330 904 H CB -0.410 29.324 29.762 -0.046 0.000 1.388 904 H HN 0.418 nan 8.280 nan 0.000 0.526 905 L N -0.129 121.023 121.223 -0.118 0.000 2.072 905 L HA -0.094 4.250 4.340 0.007 0.000 0.205 905 L C 2.406 179.190 176.870 -0.144 0.000 1.079 905 L CA 1.459 56.207 54.840 -0.154 0.000 0.752 905 L CB -0.264 41.771 42.059 -0.039 0.000 0.906 905 L HN 0.377 nan 8.230 nan 0.000 0.436 906 E N -0.159 119.992 120.200 -0.082 0.000 2.153 906 E HA -0.206 4.148 4.350 0.007 0.000 0.194 906 E C 1.752 178.275 176.600 -0.128 0.000 0.988 906 E CA 0.975 57.339 56.400 -0.060 0.000 0.811 906 E CB -0.049 29.670 29.700 0.030 0.000 0.746 906 E HN 0.448 nan 8.360 nan 0.000 0.466 907 N N 0.599 119.156 118.700 -0.238 0.000 2.270 907 N HA -0.110 4.634 4.740 0.007 0.000 0.181 907 N C 1.563 176.943 175.510 -0.217 0.000 1.016 907 N CA 0.717 53.612 53.050 -0.258 0.000 0.870 907 N CB 0.039 38.306 38.487 -0.366 0.000 0.979 907 N HN 0.137 nan 8.380 nan 0.000 0.431 908 E N 0.477 120.514 120.200 -0.271 0.000 2.112 908 E HA -0.004 4.350 4.350 0.007 0.000 0.190 908 E C 2.062 178.581 176.600 -0.135 0.000 0.979 908 E CA 0.277 56.542 56.400 -0.224 0.000 0.814 908 E CB -0.185 29.340 29.700 -0.292 0.000 0.762 908 E HN 0.054 nan 8.360 nan 0.000 0.460 909 V N 1.614 121.457 119.914 -0.118 0.000 2.295 909 V HA -0.269 3.855 4.120 0.007 0.000 0.246 909 V C 2.442 178.500 176.094 -0.061 0.000 1.049 909 V CA 1.881 64.137 62.300 -0.074 0.000 1.024 909 V CB -0.796 30.993 31.823 -0.056 0.000 0.648 909 V HN 0.247 nan 8.190 nan 0.000 0.447 910 A N -0.105 122.675 122.820 -0.066 0.000 1.908 910 A HA -0.286 4.038 4.320 0.007 0.000 0.218 910 A C 2.408 179.962 177.584 -0.048 0.000 1.181 910 A CA 2.227 54.234 52.037 -0.050 0.000 0.627 910 A CB -0.600 18.370 19.000 -0.050 0.000 0.818 910 A HN 0.514 nan 8.150 nan 0.000 0.445 911 R N -0.392 120.070 120.500 -0.064 0.000 2.073 911 R HA -0.053 4.292 4.340 0.007 0.000 0.234 911 R C 2.018 178.293 176.300 -0.043 0.000 1.134 911 R CA 1.609 57.678 56.100 -0.053 0.000 0.952 911 R CB -0.400 29.861 30.300 -0.064 0.000 0.850 911 R HN 0.511 nan 8.270 nan 0.000 0.433 912 L N 0.681 121.875 121.223 -0.048 0.000 2.056 912 L HA -0.148 4.197 4.340 0.007 0.000 0.207 912 L C 2.638 179.491 176.870 -0.029 0.000 1.078 912 L CA 1.465 56.283 54.840 -0.037 0.000 0.749 912 L CB -0.338 41.697 42.059 -0.041 0.000 0.901 912 L HN 0.207 nan 8.230 nan 0.000 0.433 913 K N 0.207 120.589 120.400 -0.030 0.000 2.026 913 K HA -0.248 4.076 4.320 0.007 0.000 0.208 913 K C 2.203 178.792 176.600 -0.018 0.000 1.048 913 K CA 1.547 57.821 56.287 -0.022 0.000 0.929 913 K CB -0.095 32.392 32.500 -0.021 0.000 0.713 913 K HN 0.101 nan 8.250 nan 0.000 0.439 914 K N 1.097 121.485 120.400 -0.020 0.000 2.103 914 K HA -0.147 4.178 4.320 0.007 0.000 0.207 914 K C 2.118 178.709 176.600 -0.014 0.000 1.048 914 K CA 0.965 57.243 56.287 -0.016 0.000 0.930 914 K CB -0.102 32.388 32.500 -0.017 0.000 0.716 914 K HN 0.038 nan 8.250 nan 0.000 0.444 915 L N 0.391 121.604 121.223 -0.017 0.000 2.083 915 L HA -0.151 4.194 4.340 0.007 0.000 0.209 915 L C 2.041 178.903 176.870 -0.012 0.000 1.083 915 L CA 1.333 56.164 54.840 -0.014 0.000 0.752 915 L CB -0.072 41.977 42.059 -0.017 0.000 0.899 915 L HN 0.190 nan 8.230 nan 0.000 0.433 916 V N -3.195 116.711 119.914 -0.013 0.000 3.354 916 V HA 0.405 4.529 4.120 0.007 0.000 0.258 916 V C 1.094 177.182 176.094 -0.009 0.000 1.159 916 V CA 0.367 62.661 62.300 -0.011 0.000 1.125 916 V CB -0.608 31.209 31.823 -0.011 0.000 0.774 916 V HN 0.509 nan 8.190 nan 0.000 0.464 917 G N 0.426 109.220 108.800 -0.010 0.000 2.756 917 G HA2 -0.130 3.835 3.960 0.007 0.000 0.272 917 G HA3 -0.130 3.835 3.960 0.007 0.000 0.272 917 G C -0.414 174.482 174.900 -0.007 0.000 1.128 917 G CA 0.162 45.258 45.100 -0.008 0.000 1.145 917 G HN 0.671 nan 8.290 nan 0.000 0.545 918 E N 0.000 120.195 120.200 -0.008 0.000 2.725 918 E HA 0.000 4.354 4.350 0.007 0.000 0.291 918 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 918 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 918 E HN 0.000 nan 8.360 nan 0.000 0.440