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_E DATA FIRST_RESID 854 DATA SEQUENCE YAFKIPLSIR QKICSSLDAP NSRGNDWRLL AQKLSXDRYL NYFATKASPT DATA SEQUENCE GVILDLWEAR QQDDGDLNSL ASALEEXGKS EXLVAXAT 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 0.000 175.911 175.900 0.018 0.000 1.272 854 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 854 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 855 A N 2.835 125.732 122.820 0.128 0.000 2.261 855 A HA 0.453 4.773 4.320 0.000 0.000 0.208 855 A C -0.456 177.267 177.584 0.231 0.000 1.223 855 A CA 0.613 52.719 52.037 0.115 0.000 0.833 855 A CB -0.292 18.728 19.000 0.034 0.000 0.830 855 A HN 0.564 nan 8.150 nan 0.000 0.483 856 F N -1.393 118.591 119.950 0.057 0.000 2.728 856 F HA 0.405 4.932 4.527 0.000 0.000 0.315 856 F C -2.020 173.877 175.800 0.162 0.000 1.096 856 F CA -0.984 57.060 58.000 0.074 0.000 0.997 856 F CB 0.855 39.864 39.000 0.015 0.000 1.252 856 F HN -0.207 nan 8.300 nan 0.000 0.458 857 K N 6.278 126.226 120.400 -0.754 0.000 2.427 857 K HA 0.562 4.882 4.320 0.000 0.000 0.252 857 K C -0.945 175.174 176.600 -0.802 0.000 0.931 857 K CA -0.611 55.384 56.287 -0.487 0.000 0.793 857 K CB 2.718 35.083 32.500 -0.225 0.000 1.211 857 K HN 0.647 nan 8.250 nan 0.000 0.426 858 I N 4.625 124.996 120.570 -0.332 0.000 2.441 858 I HA 0.093 4.263 4.170 0.000 0.000 0.287 858 I C -1.631 174.416 176.117 -0.117 0.000 1.049 858 I CA -1.760 59.444 61.300 -0.160 0.000 1.381 858 I CB 0.724 38.745 38.000 0.035 0.000 1.409 858 I HN 0.215 nan 8.210 nan 0.000 0.523 859 P HA -0.052 nan 4.420 nan 0.000 0.263 859 P C 0.819 178.100 177.300 -0.032 0.000 1.195 859 P CA 0.043 63.115 63.100 -0.046 0.000 0.762 859 P CB 1.019 32.714 31.700 -0.009 0.000 0.799 860 L N 3.036 124.238 121.223 -0.035 0.000 2.137 860 L HA -0.264 4.077 4.340 0.000 0.000 0.213 860 L C 2.493 179.351 176.870 -0.020 0.000 1.085 860 L CA 2.169 56.992 54.840 -0.028 0.000 0.760 860 L CB -0.482 41.559 42.059 -0.029 0.000 0.893 860 L HN 0.440 nan 8.230 nan 0.000 0.434 861 S N 0.042 115.732 115.700 -0.016 0.000 2.353 861 S HA -0.222 4.248 4.470 0.000 0.000 0.222 861 S C 1.884 176.478 174.600 -0.011 0.000 1.035 861 S CA 1.845 60.039 58.200 -0.011 0.000 1.025 861 S CB -0.387 62.810 63.200 -0.005 0.000 0.902 861 S HN 0.514 nan 8.310 nan 0.000 0.440 862 I N 1.347 121.912 120.570 -0.008 0.000 2.252 862 I HA -0.145 4.025 4.170 0.000 0.000 0.245 862 I C 2.819 178.923 176.117 -0.021 0.000 1.102 862 I CA 1.410 62.703 61.300 -0.011 0.000 1.385 862 I CB -0.507 37.492 38.000 -0.002 0.000 1.064 862 I HN 0.366 nan 8.210 nan 0.000 0.414 863 R N 1.147 121.634 120.500 -0.021 0.000 2.097 863 R HA -0.306 4.035 4.340 0.000 0.000 0.236 863 R C 2.395 178.679 176.300 -0.026 0.000 1.135 863 R CA 2.295 58.380 56.100 -0.025 0.000 0.934 863 R CB -0.385 29.903 30.300 -0.019 0.000 0.846 863 R HN 0.187 nan 8.270 nan 0.000 0.431 864 Q N 0.557 120.344 119.800 -0.022 0.000 2.152 864 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 864 Q C 1.859 177.848 176.000 -0.019 0.000 0.985 864 Q CA 2.121 57.912 55.803 -0.021 0.000 0.863 864 Q CB -0.087 28.640 28.738 -0.018 0.000 0.904 864 Q HN 0.217 nan 8.270 nan 0.000 0.422 865 K N -0.117 120.273 120.400 -0.018 0.000 1.985 865 K HA -0.051 4.269 4.320 0.000 0.000 0.210 865 K C 1.849 178.438 176.600 -0.018 0.000 1.047 865 K CA 1.639 57.916 56.287 -0.016 0.000 0.932 865 K CB -0.460 32.031 32.500 -0.015 0.000 0.716 865 K HN 0.286 nan 8.250 nan 0.000 0.439 866 I N 0.275 120.829 120.570 -0.027 0.000 2.151 866 I HA -0.425 3.745 4.170 0.000 0.000 0.243 866 I C 2.300 178.404 176.117 -0.020 0.000 1.080 866 I CA 1.310 62.590 61.300 -0.032 0.000 1.339 866 I CB -0.398 37.568 38.000 -0.056 0.000 1.039 866 I HN 0.281 nan 8.210 nan 0.000 0.409 867 C N 0.134 119.420 119.300 -0.024 0.000 2.429 867 C HA -0.139 4.321 4.460 0.000 0.000 0.277 867 C C 3.195 178.182 174.990 -0.005 0.000 1.262 867 C CA 1.332 60.337 59.018 -0.021 0.000 1.733 867 C CB -0.995 26.723 27.740 -0.037 0.000 2.010 867 C HN 0.510 nan 8.230 nan 0.000 0.483 868 S N 0.341 116.037 115.700 -0.006 0.000 2.382 868 S HA -0.181 4.289 4.470 0.000 0.000 0.228 868 S C 2.042 176.649 174.600 0.012 0.000 1.027 868 S CA 1.637 59.838 58.200 0.001 0.000 0.991 868 S CB -0.436 62.762 63.200 -0.003 0.000 0.823 868 S HN 0.708 nan 8.310 nan 0.000 0.469 869 S N 0.910 116.616 115.700 0.010 0.000 2.371 869 S HA 0.131 4.601 4.470 0.000 0.000 0.224 869 S C 1.649 176.268 174.600 0.033 0.000 1.029 869 S CA 0.667 58.876 58.200 0.014 0.000 0.978 869 S CB -0.244 62.957 63.200 0.002 0.000 0.833 869 S HN 0.456 nan 8.310 nan 0.000 0.466 870 L N 0.593 121.845 121.223 0.048 0.000 2.416 870 L HA 0.163 4.503 4.340 0.000 0.000 0.216 870 L C 1.844 178.835 176.870 0.202 0.000 1.098 870 L CA 0.407 55.307 54.840 0.100 0.000 0.840 870 L CB -0.377 41.742 42.059 0.099 0.000 0.981 870 L HN 0.180 nan 8.230 nan 0.000 0.462 871 D N 1.376 121.864 120.400 0.147 0.000 2.219 871 D HA -0.026 4.614 4.640 0.000 0.000 0.205 871 D C 1.103 177.525 176.300 0.204 0.000 0.970 871 D CA 0.613 54.720 54.000 0.178 0.000 0.851 871 D CB 0.132 40.950 40.800 0.031 0.000 0.943 871 D HN 0.212 nan 8.370 nan 0.000 0.488 872 A N 2.724 125.619 122.820 0.126 0.000 2.444 872 A HA 0.285 4.605 4.320 0.000 0.000 0.273 872 A C -2.059 175.581 177.584 0.093 0.000 1.136 872 A CA -1.024 51.069 52.037 0.094 0.000 0.799 872 A CB 0.069 19.101 19.000 0.052 0.000 1.081 872 A HN -0.037 nan 8.150 nan 0.000 0.509 873 P HA 0.172 nan 4.420 nan 0.000 0.268 873 P C -0.978 176.330 177.300 0.014 0.000 1.205 873 P CA -0.053 63.077 63.100 0.049 0.000 0.771 873 P CB 0.826 32.565 31.700 0.065 0.000 0.858 874 N N -0.657 118.034 118.700 -0.016 0.000 2.610 874 N HA 0.231 4.971 4.740 0.000 0.000 0.264 874 N C 0.068 175.560 175.510 -0.029 0.000 1.348 874 N CA -0.907 52.133 53.050 -0.016 0.000 0.819 874 N CB 0.447 38.926 38.487 -0.013 0.000 1.521 874 N HN 0.145 nan 8.380 nan 0.000 0.497 875 S N -0.998 114.689 115.700 -0.022 0.000 2.701 875 S HA 0.142 4.612 4.470 0.000 0.000 0.220 875 S C 0.746 175.329 174.600 -0.029 0.000 0.954 875 S CA -0.222 57.963 58.200 -0.025 0.000 0.936 875 S CB -0.500 62.690 63.200 -0.017 0.000 0.777 875 S HN 0.591 nan 8.310 nan 0.000 0.518 876 R N 0.366 120.846 120.500 -0.033 0.000 2.334 876 R HA 0.283 4.623 4.340 0.000 0.000 0.212 876 R C 1.548 177.821 176.300 -0.046 0.000 0.897 876 R CA 0.394 56.474 56.100 -0.033 0.000 1.056 876 R CB -0.056 30.227 30.300 -0.027 0.000 1.046 876 R HN 0.520 nan 8.270 nan 0.000 0.513 877 G N 1.672 110.434 108.800 -0.063 0.000 2.166 877 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 877 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 877 G C 0.278 175.124 174.900 -0.091 0.000 0.986 877 G CA 0.471 45.517 45.100 -0.089 0.000 0.683 877 G HN 0.301 nan 8.290 nan 0.000 0.527 878 N N 1.264 119.922 118.700 -0.070 0.000 2.597 878 N HA 0.283 5.024 4.740 0.000 0.000 0.269 878 N C 0.468 175.945 175.510 -0.056 0.000 1.204 878 N CA 0.660 53.677 53.050 -0.055 0.000 0.947 878 N CB 0.029 38.495 38.487 -0.035 0.000 1.258 878 N HN 0.772 nan 8.380 nan 0.000 0.508 879 D N -2.362 117.977 120.400 -0.101 0.000 2.668 879 D HA 0.151 4.791 4.640 0.000 0.000 0.249 879 D C 1.784 178.033 176.300 -0.084 0.000 1.150 879 D CA -0.783 53.165 54.000 -0.086 0.000 1.090 879 D CB -0.401 40.314 40.800 -0.141 0.000 1.244 879 D HN 0.102 nan 8.370 nan 0.000 0.636 880 W N 0.055 121.342 121.300 -0.022 0.000 2.364 880 W HA -0.126 4.535 4.660 0.000 0.000 0.281 880 W C 1.278 177.791 176.519 -0.010 0.000 1.219 880 W CA 0.482 57.803 57.345 -0.039 0.000 1.220 880 W CB -0.715 28.713 29.460 -0.052 0.000 1.127 880 W HN 0.197 nan 8.180 nan 0.000 0.556 881 R N 0.564 120.625 120.500 -0.731 0.000 2.092 881 R HA -0.134 4.206 4.340 0.000 0.000 0.231 881 R C 2.445 178.637 176.300 -0.179 0.000 1.119 881 R CA 1.691 57.425 56.100 -0.609 0.000 0.970 881 R CB -0.742 29.068 30.300 -0.817 0.000 0.864 881 R HN 0.135 nan 8.270 nan 0.000 0.440 882 L N 0.791 121.919 121.223 -0.158 0.000 2.109 882 L HA -0.069 4.271 4.340 0.000 0.000 0.207 882 L C 1.988 178.850 176.870 -0.013 0.000 1.086 882 L CA 1.298 56.096 54.840 -0.069 0.000 0.760 882 L CB -0.447 41.569 42.059 -0.071 0.000 0.910 882 L HN 0.110 nan 8.230 nan 0.000 0.437 883 L N -0.044 121.180 121.223 0.001 0.000 2.042 883 L HA -0.115 4.225 4.340 0.000 0.000 0.210 883 L C 2.504 179.405 176.870 0.052 0.000 1.076 883 L CA 2.125 56.975 54.840 0.016 0.000 0.749 883 L CB -1.072 40.996 42.059 0.014 0.000 0.893 883 L HN 0.259 nan 8.230 nan 0.000 0.432 884 A N -0.959 121.924 122.820 0.105 0.000 1.883 884 A HA -0.316 4.005 4.320 0.000 0.000 0.217 884 A C 2.342 180.035 177.584 0.183 0.000 1.186 884 A CA 2.000 54.148 52.037 0.185 0.000 0.624 884 A CB -0.823 18.406 19.000 0.381 0.000 0.822 884 A HN 0.694 nan 8.150 nan 0.000 0.444 885 Q N -0.196 119.678 119.800 0.123 0.000 2.050 885 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 885 Q C 1.899 177.945 176.000 0.077 0.000 0.980 885 Q CA 1.914 57.770 55.803 0.089 0.000 0.840 885 Q CB -0.175 28.587 28.738 0.039 0.000 0.898 885 Q HN 0.666 nan 8.270 nan 0.000 0.424 886 K N 0.006 120.440 120.400 0.057 0.000 2.280 886 K HA -0.073 4.247 4.320 0.000 0.000 0.202 886 K C 1.575 178.221 176.600 0.077 0.000 1.047 886 K CA 0.719 57.036 56.287 0.050 0.000 0.942 886 K CB 0.083 32.597 32.500 0.024 0.000 0.739 886 K HN 0.316 nan 8.250 nan 0.000 0.457 887 L N 0.788 122.075 121.223 0.108 0.000 2.653 887 L HA 0.101 4.441 4.340 0.000 0.000 0.231 887 L C -0.112 176.867 176.870 0.181 0.000 1.153 887 L CA -0.394 54.543 54.840 0.161 0.000 0.933 887 L CB -0.162 42.011 42.059 0.190 0.000 1.175 887 L HN 0.043 nan 8.230 nan 0.000 0.473 891 R N 0.236 120.653 120.500 -0.138 0.000 2.237 891 R HA -0.014 4.327 4.340 0.000 0.000 0.219 891 R C 1.054 177.087 176.300 -0.446 0.000 1.080 891 R CA 1.110 57.002 56.100 -0.346 0.000 0.995 891 R CB -0.663 29.316 30.300 -0.535 0.000 0.875 891 R HN 0.234 nan 8.270 nan 0.000 0.462 892 Y N -0.040 120.242 120.300 -0.031 0.000 2.607 892 Y HA 0.181 4.731 4.550 0.000 0.000 0.266 892 Y C 1.410 177.022 175.900 -0.481 0.000 1.178 892 Y CA -0.783 57.155 58.100 -0.269 0.000 1.226 892 Y CB 0.398 38.629 38.460 -0.381 0.000 1.144 892 Y HN -0.077 nan 8.280 nan 0.000 0.528 893 L N 0.962 122.195 121.223 0.017 0.000 2.021 893 L HA -0.330 4.010 4.340 0.000 0.000 0.215 893 L C 1.725 178.710 176.870 0.191 0.000 1.074 893 L CA 2.007 56.998 54.840 0.252 0.000 0.760 893 L CB -0.836 41.368 42.059 0.242 0.000 0.889 893 L HN 0.366 nan 8.230 nan 0.000 0.433 894 N N -2.435 116.325 118.700 0.100 0.000 2.094 894 N HA -0.304 4.436 4.740 0.000 0.000 0.191 894 N C 1.848 177.414 175.510 0.095 0.000 1.023 894 N CA 1.450 54.564 53.050 0.108 0.000 0.857 894 N CB -0.304 38.229 38.487 0.077 0.000 1.013 894 N HN 0.354 nan 8.380 nan 0.000 0.426 895 Y N 1.431 121.643 120.300 -0.146 0.000 2.089 895 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 895 Y C 1.795 177.630 175.900 -0.109 0.000 1.139 895 Y CA 1.418 59.416 58.100 -0.171 0.000 1.123 895 Y CB -0.781 37.509 38.460 -0.284 0.000 0.980 895 Y HN -0.060 nan 8.280 nan 0.000 0.493 896 F N 0.675 120.543 119.950 -0.136 0.000 2.115 896 F HA -0.235 4.292 4.527 0.000 0.000 0.300 896 F C 2.713 178.181 175.800 -0.553 0.000 1.092 896 F CA 1.160 58.890 58.000 -0.451 0.000 1.245 896 F CB -1.788 36.992 39.000 -0.367 0.000 0.995 896 F HN 0.165 nan 8.300 nan 0.000 0.481 897 A N -0.790 121.966 122.820 -0.106 0.000 2.131 897 A HA -0.159 4.161 4.320 0.000 0.000 0.220 897 A C 2.205 179.746 177.584 -0.070 0.000 1.158 897 A CA 2.018 54.042 52.037 -0.021 0.000 0.665 897 A CB -1.222 17.936 19.000 0.264 0.000 0.795 897 A HN 0.402 nan 8.150 nan 0.000 0.460 898 T N 0.267 114.749 114.554 -0.119 0.000 2.985 898 T HA 0.014 4.364 4.350 0.000 0.000 0.266 898 T C 0.820 175.433 174.700 -0.145 0.000 1.076 898 T CA 0.632 62.671 62.100 -0.100 0.000 1.135 898 T CB -0.026 68.797 68.868 -0.074 0.000 0.890 898 T HN 0.400 nan 8.240 nan 0.000 0.480 899 K N 1.227 121.483 120.400 -0.239 0.000 2.107 899 K HA 0.547 4.867 4.320 0.000 0.000 0.251 899 K C 1.369 177.860 176.600 -0.182 0.000 1.012 899 K CA -0.150 56.007 56.287 -0.217 0.000 0.920 899 K CB 0.499 32.833 32.500 -0.277 0.000 1.033 899 K HN 0.041 nan 8.250 nan 0.000 0.478 900 A N 1.031 123.770 122.820 -0.135 0.000 1.930 900 A HA -0.099 4.221 4.320 0.000 0.000 0.217 900 A C 1.158 178.661 177.584 -0.135 0.000 1.175 900 A CA 1.546 53.520 52.037 -0.105 0.000 0.627 900 A CB 0.002 18.959 19.000 -0.073 0.000 0.815 900 A HN 0.557 nan 8.150 nan 0.000 0.443 901 S N -0.394 115.206 115.700 -0.166 0.000 2.542 901 S HA 0.430 4.900 4.470 0.000 0.000 0.245 901 S C -1.769 172.655 174.600 -0.292 0.000 1.325 901 S CA -1.347 56.739 58.200 -0.191 0.000 1.176 901 S CB 1.258 64.383 63.200 -0.126 0.000 1.045 901 S HN 0.192 nan 8.310 nan 0.000 0.481 902 P HA -0.077 nan 4.420 nan 0.000 0.217 902 P C 1.332 178.321 177.300 -0.519 0.000 1.150 902 P CA 1.317 64.002 63.100 -0.692 0.000 0.832 902 P CB -0.245 30.526 31.700 -1.548 0.000 0.787 903 T N -0.307 114.031 114.554 -0.360 0.000 2.833 903 T HA -0.081 4.269 4.350 0.000 0.000 0.269 903 T C 2.156 176.758 174.700 -0.163 0.000 1.054 903 T CA 1.748 63.742 62.100 -0.177 0.000 1.135 903 T CB -1.149 67.684 68.868 -0.057 0.000 0.869 903 T HN 0.220 nan 8.240 nan 0.000 0.466 904 G N 1.285 109.994 108.800 -0.152 0.000 2.418 904 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 904 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 904 G C 1.684 176.537 174.900 -0.079 0.000 1.158 904 G CA 0.969 46.013 45.100 -0.093 0.000 0.771 904 G HN 0.465 nan 8.290 nan 0.000 0.545 905 V N 1.231 121.066 119.914 -0.131 0.000 2.343 905 V HA -0.146 3.974 4.120 0.000 0.000 0.247 905 V C 2.762 178.804 176.094 -0.087 0.000 1.051 905 V CA 1.425 63.684 62.300 -0.069 0.000 1.036 905 V CB -0.483 31.295 31.823 -0.074 0.000 0.654 905 V HN 0.381 nan 8.190 nan 0.000 0.451 906 I N -0.198 120.188 120.570 -0.307 0.000 2.163 906 I HA -0.266 3.904 4.170 0.000 0.000 0.243 906 I C 2.409 178.512 176.117 -0.022 0.000 1.085 906 I CA 1.722 62.827 61.300 -0.326 0.000 1.347 906 I CB -0.373 37.367 38.000 -0.434 0.000 1.044 906 I HN 0.255 nan 8.210 nan 0.000 0.408 907 L N 0.169 121.389 121.223 -0.005 0.000 2.079 907 L HA -0.248 4.092 4.340 0.000 0.000 0.210 907 L C 2.217 179.226 176.870 0.233 0.000 1.081 907 L CA 1.226 56.137 54.840 0.118 0.000 0.752 907 L CB -0.828 41.257 42.059 0.043 0.000 0.896 907 L HN 0.308 nan 8.230 nan 0.000 0.433 908 D N 0.374 120.872 120.400 0.164 0.000 2.104 908 D HA -0.173 4.467 4.640 0.000 0.000 0.194 908 D C 2.399 178.809 176.300 0.183 0.000 0.994 908 D CA 1.284 55.420 54.000 0.228 0.000 0.830 908 D CB -0.215 40.698 40.800 0.188 0.000 0.959 908 D HN 0.289 nan 8.370 nan 0.000 0.452 909 L N -0.643 120.671 121.223 0.152 0.000 2.083 909 L HA -0.142 4.198 4.340 0.000 0.000 0.209 909 L C 2.464 179.380 176.870 0.078 0.000 1.083 909 L CA 0.883 55.785 54.840 0.103 0.000 0.752 909 L CB -0.365 41.792 42.059 0.163 0.000 0.899 909 L HN 0.170 nan 8.230 nan 0.000 0.433 910 W N 1.406 122.703 121.300 -0.004 0.000 2.358 910 W HA -0.177 4.483 4.660 0.000 0.000 0.303 910 W C 2.388 178.897 176.519 -0.017 0.000 1.208 910 W CA 1.571 58.918 57.345 0.004 0.000 1.274 910 W CB 0.027 29.503 29.460 0.026 0.000 1.138 910 W HN 0.086 nan 8.180 nan 0.000 0.515 911 E N -0.049 120.220 120.200 0.116 0.000 2.072 911 E HA -0.189 4.162 4.350 0.000 0.000 0.191 911 E C 2.343 178.600 176.600 -0.572 0.000 0.985 911 E CA 1.219 57.557 56.400 -0.103 0.000 0.801 911 E CB -0.592 29.251 29.700 0.238 0.000 0.750 911 E HN 0.316 nan 8.360 nan 0.000 0.452 912 A N 2.258 124.643 122.820 -0.725 0.000 1.908 912 A HA -0.219 4.101 4.320 0.000 0.000 0.218 912 A C 2.126 179.423 177.584 -0.478 0.000 1.181 912 A CA 1.714 53.230 52.037 -0.869 0.000 0.627 912 A CB -0.604 18.093 19.000 -0.504 0.000 0.818 912 A HN 0.247 nan 8.150 nan 0.000 0.445 913 R N -0.815 119.465 120.500 -0.366 0.000 2.310 913 R HA 0.090 4.430 4.340 0.000 0.000 0.202 913 R C -0.353 175.754 176.300 -0.322 0.000 0.933 913 R CA -0.124 55.810 56.100 -0.278 0.000 1.054 913 R CB -0.049 30.132 30.300 -0.198 0.000 0.985 913 R HN 0.298 nan 8.270 nan 0.000 0.489 914 Q N 1.955 121.504 119.800 -0.419 0.000 2.352 914 Q HA 0.076 4.416 4.340 0.000 0.000 0.260 914 Q C 0.037 175.909 176.000 -0.213 0.000 0.976 914 Q CA 0.292 55.867 55.803 -0.381 0.000 0.881 914 Q CB 1.034 29.520 28.738 -0.419 0.000 1.235 914 Q HN 0.266 nan 8.270 nan 0.000 0.419 915 Q N 1.439 121.136 119.800 -0.171 0.000 2.226 915 Q HA 0.078 4.419 4.340 0.000 0.000 0.171 915 Q C 0.657 176.613 176.000 -0.074 0.000 1.077 915 Q CA -0.374 55.366 55.803 -0.104 0.000 1.135 915 Q CB 0.187 28.872 28.738 -0.088 0.000 1.413 915 Q HN 0.438 nan 8.270 nan 0.000 0.589 916 D N 0.901 121.273 120.400 -0.047 0.000 2.077 916 D HA -0.164 4.476 4.640 0.000 0.000 0.196 916 D C 1.254 177.533 176.300 -0.035 0.000 0.986 916 D CA 1.183 55.170 54.000 -0.022 0.000 0.829 916 D CB -0.332 40.459 40.800 -0.014 0.000 0.983 916 D HN 0.573 nan 8.370 nan 0.000 0.453 917 D N 1.250 121.616 120.400 -0.056 0.000 2.417 917 D HA -0.094 4.546 4.640 0.000 0.000 0.225 917 D C 0.515 176.730 176.300 -0.143 0.000 0.983 917 D CA 0.437 54.392 54.000 -0.075 0.000 0.949 917 D CB -0.389 40.372 40.800 -0.066 0.000 0.879 917 D HN 0.113 nan 8.370 nan 0.000 0.520 918 G N 1.622 110.320 108.800 -0.171 0.000 2.934 918 G HA2 -0.200 3.761 3.960 0.000 0.000 0.327 918 G HA3 -0.200 3.761 3.960 0.000 0.000 0.327 918 G C -0.406 174.099 174.900 -0.660 0.000 0.225 918 G CA 0.424 45.318 45.100 -0.343 0.000 1.220 918 G HN 0.303 nan 8.290 nan 0.000 0.267 919 D N 1.533 121.617 120.400 -0.526 0.000 2.780 919 D HA 0.271 4.911 4.640 0.000 0.000 0.242 919 D C 1.475 177.697 176.300 -0.130 0.000 1.135 919 D CA -0.817 52.925 54.000 -0.430 0.000 0.859 919 D CB 1.465 42.160 40.800 -0.175 0.000 1.530 919 D HN 0.119 nan 8.370 nan 0.000 0.493 920 L N 2.629 123.819 121.223 -0.055 0.000 2.642 920 L HA -0.092 4.248 4.340 0.000 0.000 0.236 920 L C 2.092 179.032 176.870 0.117 0.000 1.169 920 L CA 0.254 55.220 54.840 0.210 0.000 0.851 920 L CB -0.319 41.841 42.059 0.168 0.000 0.968 920 L HN 0.496 nan 8.230 nan 0.000 0.453 921 N N 0.665 119.421 118.700 0.092 0.000 2.021 921 N HA -0.270 4.471 4.740 0.000 0.000 0.198 921 N C 1.993 177.557 175.510 0.090 0.000 1.041 921 N CA 2.338 55.427 53.050 0.065 0.000 0.862 921 N CB -0.025 38.486 38.487 0.041 0.000 1.048 921 N HN 0.444 nan 8.380 nan 0.000 0.427 922 S N 0.473 116.291 115.700 0.197 0.000 2.400 922 S HA -0.146 4.324 4.470 0.000 0.000 0.232 922 S C 2.103 176.754 174.600 0.084 0.000 1.025 922 S CA 0.928 59.254 58.200 0.210 0.000 0.993 922 S CB -0.524 62.907 63.200 0.386 0.000 0.808 922 S HN 0.337 nan 8.310 nan 0.000 0.478 923 L N 2.154 123.326 121.223 -0.085 0.000 2.044 923 L HA 0.321 4.661 4.340 0.000 0.000 0.205 923 L C 2.667 179.403 176.870 -0.224 0.000 1.075 923 L CA 1.628 56.199 54.840 -0.448 0.000 0.747 923 L CB -1.526 39.931 42.059 -1.004 0.000 0.903 923 L HN 0.311 nan 8.230 nan 0.000 0.435 924 A N -1.420 121.323 122.820 -0.129 0.000 1.902 924 A HA -0.225 4.095 4.320 0.000 0.000 0.217 924 A C 2.526 180.081 177.584 -0.048 0.000 1.181 924 A CA 1.957 53.950 52.037 -0.073 0.000 0.623 924 A CB -1.189 17.791 19.000 -0.034 0.000 0.818 924 A HN 0.530 nan 8.150 nan 0.000 0.443 925 S N -0.526 115.159 115.700 -0.026 0.000 2.370 925 S HA -0.076 4.394 4.470 0.000 0.000 0.226 925 S C 2.170 176.760 174.600 -0.017 0.000 1.033 925 S CA 1.627 59.821 58.200 -0.009 0.000 1.011 925 S CB -0.467 62.741 63.200 0.014 0.000 0.852 925 S HN 0.811 nan 8.310 nan 0.000 0.457 926 A N 1.410 124.210 122.820 -0.032 0.000 1.877 926 A HA 0.040 4.360 4.320 0.000 0.000 0.216 926 A C 2.187 179.746 177.584 -0.042 0.000 1.186 926 A CA 1.445 53.463 52.037 -0.033 0.000 0.620 926 A CB -0.841 18.128 19.000 -0.052 0.000 0.822 926 A HN 0.566 nan 8.150 nan 0.000 0.443 927 L N -0.559 120.627 121.223 -0.062 0.000 2.042 927 L HA -0.214 4.126 4.340 0.000 0.000 0.210 927 L C 2.778 179.628 176.870 -0.034 0.000 1.076 927 L CA 1.713 56.522 54.840 -0.052 0.000 0.749 927 L CB -0.583 41.438 42.059 -0.065 0.000 0.893 927 L HN 0.489 nan 8.230 nan 0.000 0.432 928 E N 1.042 121.224 120.200 -0.029 0.000 2.058 928 E HA -0.160 4.190 4.350 0.000 0.000 0.194 928 E C 0.779 177.370 176.600 -0.015 0.000 0.997 928 E CA 0.969 57.358 56.400 -0.019 0.000 0.801 928 E CB 0.054 29.746 29.700 -0.014 0.000 0.746 928 E HN 0.523 nan 8.360 nan 0.000 0.450 932 K N 1.041 121.431 120.400 -0.017 0.000 2.792 932 K HA 0.175 4.495 4.320 0.000 0.000 0.207 932 K C 1.894 178.485 176.600 -0.016 0.000 1.103 932 K CA 0.343 56.620 56.287 -0.017 0.000 1.048 932 K CB 0.892 33.379 32.500 -0.023 0.000 0.777 932 K HN 0.429 nan 8.250 nan 0.000 0.468 933 S N -0.094 115.598 115.700 -0.013 0.000 2.420 933 S HA -0.138 4.332 4.470 0.000 0.000 0.237 933 S C 0.873 175.468 174.600 -0.010 0.000 1.023 933 S CA 0.862 59.055 58.200 -0.011 0.000 0.991 933 S CB -0.101 63.093 63.200 -0.009 0.000 0.792 933 S HN 0.238 nan 8.310 nan 0.000 0.488 937 V N 1.407 121.319 119.914 -0.005 0.000 2.594 937 V HA -0.069 4.051 4.120 0.000 0.000 0.253 937 V C 1.589 177.682 176.094 -0.000 0.000 1.069 937 V CA 1.518 63.818 62.300 -0.001 0.000 1.082 937 V CB -0.815 31.007 31.823 -0.001 0.000 0.680 937 V HN 0.419 nan 8.190 nan 0.000 0.469 941 T N 0.000 114.561 114.554 0.011 0.000 3.816 941 T HA 0.000 4.350 4.350 0.000 0.000 0.228 941 T CA 0.000 62.106 62.100 0.010 0.000 1.349 941 T CB 0.000 68.872 68.868 0.007 0.000 0.612 941 T HN 0.000 nan 8.240 nan 0.000 0.658