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_D DATA FIRST_RESID 854 DATA SEQUENCE YAFKIPLSIR QKICSSLDAP NSRGNDWRLL AQKLSXDRYL NYFATKASPT DATA SEQUENCE GVILDLWEAR QXXXGDLNSL 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 0.000 175.906 175.900 0.011 0.000 1.272 854 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 854 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 855 A N 0.828 123.754 122.820 0.176 0.000 2.608 855 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 855 A C -2.039 175.627 177.584 0.136 0.000 1.066 855 A CA -0.809 51.303 52.037 0.125 0.000 0.676 855 A CB 0.778 19.813 19.000 0.058 0.000 1.277 855 A HN 0.727 nan 8.150 nan 0.000 0.413 856 F N 1.296 121.243 119.950 -0.006 0.000 2.607 856 F HA 0.509 5.036 4.527 -0.000 0.000 0.374 856 F C 0.300 176.090 175.800 -0.016 0.000 1.104 856 F CA 0.946 58.931 58.000 -0.025 0.000 1.296 856 F CB 0.544 39.487 39.000 -0.095 0.000 1.085 856 F HN 0.575 nan 8.300 nan 0.000 0.584 857 K N 6.871 126.756 120.400 -0.859 0.000 2.535 857 K HA 0.448 4.768 4.320 -0.000 0.000 0.250 857 K C -1.484 174.676 176.600 -0.734 0.000 0.948 857 K CA -0.449 55.458 56.287 -0.633 0.000 0.796 857 K CB 0.858 33.201 32.500 -0.262 0.000 1.216 857 K HN 0.610 nan 8.250 nan 0.000 0.432 858 I N 6.588 126.855 120.570 -0.505 0.000 2.471 858 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 858 I C -1.650 174.387 176.117 -0.133 0.000 1.079 858 I CA -1.820 59.337 61.300 -0.238 0.000 1.398 858 I CB 0.851 38.848 38.000 -0.005 0.000 1.403 858 I HN 0.511 nan 8.210 nan 0.000 0.530 859 P HA -0.078 nan 4.420 nan 0.000 0.265 859 P C 0.651 177.932 177.300 -0.033 0.000 1.193 859 P CA -0.258 62.811 63.100 -0.053 0.000 0.765 859 P CB 0.981 32.666 31.700 -0.026 0.000 0.823 860 L N 4.451 125.655 121.223 -0.032 0.000 2.021 860 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 860 L C 2.480 179.342 176.870 -0.013 0.000 1.074 860 L CA 2.795 57.622 54.840 -0.022 0.000 0.760 860 L CB -1.579 40.467 42.059 -0.022 0.000 0.889 860 L HN 0.493 nan 8.230 nan 0.000 0.433 861 S N -1.289 114.404 115.700 -0.010 0.000 2.400 861 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 861 S C 2.066 176.665 174.600 -0.002 0.000 1.025 861 S CA 1.689 59.886 58.200 -0.006 0.000 0.993 861 S CB -0.939 62.258 63.200 -0.003 0.000 0.808 861 S HN 0.533 nan 8.310 nan 0.000 0.478 862 I N 1.442 122.012 120.570 0.000 0.000 2.406 862 I HA -0.055 4.115 4.170 -0.000 0.000 0.249 862 I C 3.004 179.124 176.117 0.005 0.000 1.122 862 I CA 0.994 62.298 61.300 0.006 0.000 1.431 862 I CB -0.273 37.737 38.000 0.017 0.000 1.087 862 I HN 0.301 nan 8.210 nan 0.000 0.424 863 R N 0.835 121.337 120.500 0.003 0.000 2.080 863 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 863 R C 2.350 178.647 176.300 -0.006 0.000 1.137 863 R CA 1.583 57.685 56.100 0.003 0.000 0.943 863 R CB -0.133 30.168 30.300 0.001 0.000 0.846 863 R HN 0.268 nan 8.270 nan 0.000 0.431 864 Q N 0.850 120.645 119.800 -0.008 0.000 2.096 864 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 864 Q C 2.014 178.010 176.000 -0.007 0.000 0.982 864 Q CA 1.752 57.550 55.803 -0.009 0.000 0.850 864 Q CB -0.205 28.528 28.738 -0.009 0.000 0.901 864 Q HN 0.429 nan 8.270 nan 0.000 0.422 865 K N 0.219 120.616 120.400 -0.004 0.000 2.026 865 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 865 K C 2.260 178.858 176.600 -0.003 0.000 1.048 865 K CA 1.152 57.437 56.287 -0.003 0.000 0.929 865 K CB -0.190 32.309 32.500 -0.001 0.000 0.713 865 K HN 0.162 nan 8.250 nan 0.000 0.439 866 I N 0.707 121.273 120.570 -0.006 0.000 2.179 866 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 866 I C 2.448 178.563 176.117 -0.004 0.000 1.088 866 I CA 0.935 62.230 61.300 -0.009 0.000 1.357 866 I CB -0.483 37.505 38.000 -0.020 0.000 1.051 866 I HN 0.269 nan 8.210 nan 0.000 0.409 867 C N 0.791 120.085 119.300 -0.009 0.000 2.413 867 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 867 C C 3.343 178.333 174.990 0.001 0.000 1.236 867 C CA 1.545 60.557 59.018 -0.011 0.000 1.735 867 C CB -1.195 26.530 27.740 -0.026 0.000 2.031 867 C HN 0.665 nan 8.230 nan 0.000 0.474 868 S N 0.397 116.097 115.700 0.000 0.000 2.402 868 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 868 S C 1.697 176.306 174.600 0.015 0.000 1.021 868 S CA 1.796 60.000 58.200 0.006 0.000 0.974 868 S CB -0.471 62.730 63.200 0.002 0.000 0.800 868 S HN 0.592 nan 8.310 nan 0.000 0.484 869 S N 1.710 117.418 115.700 0.014 0.000 2.377 869 S HA 0.282 4.752 4.470 -0.000 0.000 0.223 869 S C 1.679 176.299 174.600 0.033 0.000 1.030 869 S CA 0.873 59.083 58.200 0.017 0.000 0.970 869 S CB -0.342 62.863 63.200 0.007 0.000 0.830 869 S HN 0.467 nan 8.310 nan 0.000 0.473 870 L N 0.949 122.200 121.223 0.046 0.000 2.509 870 L HA 0.112 4.452 4.340 -0.000 0.000 0.222 870 L C 1.247 178.226 176.870 0.183 0.000 1.123 870 L CA 0.519 55.414 54.840 0.091 0.000 0.856 870 L CB -0.375 41.736 42.059 0.088 0.000 0.985 870 L HN 0.149 nan 8.230 nan 0.000 0.456 871 D N 1.011 121.489 120.400 0.130 0.000 2.249 871 D HA 0.066 4.705 4.640 -0.000 0.000 0.205 871 D C 1.260 177.651 176.300 0.152 0.000 0.962 871 D CA 0.349 54.439 54.000 0.150 0.000 0.860 871 D CB 0.197 41.017 40.800 0.032 0.000 0.955 871 D HN 0.187 nan 8.370 nan 0.000 0.505 872 A N 2.217 125.094 122.820 0.095 0.000 2.492 872 A HA 0.259 4.579 4.320 -0.000 0.000 0.236 872 A C -1.970 175.659 177.584 0.075 0.000 1.078 872 A CA -0.707 51.371 52.037 0.069 0.000 0.773 872 A CB -0.382 18.642 19.000 0.041 0.000 1.023 872 A HN -0.002 nan 8.150 nan 0.000 0.504 873 P HA 0.165 nan 4.420 nan 0.000 0.271 873 P C -1.003 176.307 177.300 0.017 0.000 1.216 873 P CA -0.059 63.065 63.100 0.041 0.000 0.776 873 P CB 0.478 32.198 31.700 0.033 0.000 0.881 874 N N 0.563 119.261 118.700 -0.004 0.000 2.549 874 N HA 0.121 4.861 4.740 -0.000 0.000 0.290 874 N C 1.065 176.556 175.510 -0.033 0.000 1.122 874 N CA -0.421 52.617 53.050 -0.020 0.000 0.885 874 N CB 1.108 39.576 38.487 -0.032 0.000 1.455 874 N HN 0.157 nan 8.380 nan 0.000 0.521 875 S N 2.955 118.641 115.700 -0.023 0.000 2.383 875 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 875 S C 1.530 176.109 174.600 -0.036 0.000 1.030 875 S CA 0.776 58.961 58.200 -0.026 0.000 1.002 875 S CB -0.166 63.024 63.200 -0.017 0.000 0.829 875 S HN 0.629 nan 8.310 nan 0.000 0.467 876 R N 1.070 121.547 120.500 -0.037 0.000 2.280 876 R HA 0.183 4.523 4.340 -0.000 0.000 0.207 876 R C 1.666 177.930 176.300 -0.061 0.000 1.043 876 R CA 0.491 56.565 56.100 -0.042 0.000 1.006 876 R CB -0.490 29.788 30.300 -0.035 0.000 0.885 876 R HN 0.639 nan 8.270 nan 0.000 0.467 877 G N 1.063 109.815 108.800 -0.080 0.000 2.143 877 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.249 877 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.249 877 G C -0.047 174.777 174.900 -0.126 0.000 0.981 877 G CA 0.104 45.131 45.100 -0.123 0.000 0.665 877 G HN 0.500 nan 8.290 nan 0.000 0.528 878 N N 0.988 119.635 118.700 -0.088 0.000 3.243 878 N HA 0.321 5.061 4.740 -0.000 0.000 0.310 878 N C 0.304 175.771 175.510 -0.072 0.000 1.313 878 N CA 0.473 53.479 53.050 -0.072 0.000 1.204 878 N CB 0.077 38.536 38.487 -0.046 0.000 1.483 878 N HN 0.682 nan 8.380 nan 0.000 0.553 879 D N -1.445 118.882 120.400 -0.122 0.000 2.961 879 D HA 0.085 4.725 4.640 -0.000 0.000 0.257 879 D C 1.607 177.858 176.300 -0.082 0.000 1.211 879 D CA -0.748 53.195 54.000 -0.095 0.000 1.066 879 D CB -0.617 40.103 40.800 -0.133 0.000 1.291 879 D HN 0.149 nan 8.370 nan 0.000 0.629 880 W N 0.447 121.729 121.300 -0.029 0.000 2.350 880 W HA -0.109 4.550 4.660 -0.000 0.000 0.289 880 W C 1.435 177.942 176.519 -0.020 0.000 1.215 880 W CA 0.646 57.964 57.345 -0.046 0.000 1.236 880 W CB -0.856 28.571 29.460 -0.056 0.000 1.130 880 W HN 0.169 nan 8.180 nan 0.000 0.541 881 R N 0.736 120.919 120.500 -0.527 0.000 2.081 881 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 881 R C 2.626 178.860 176.300 -0.111 0.000 1.131 881 R CA 1.802 57.671 56.100 -0.385 0.000 0.960 881 R CB -0.697 29.218 30.300 -0.642 0.000 0.856 881 R HN 0.247 nan 8.270 nan 0.000 0.436 882 L N 0.554 121.699 121.223 -0.129 0.000 2.072 882 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 882 L C 2.215 179.068 176.870 -0.028 0.000 1.079 882 L CA 0.801 55.601 54.840 -0.067 0.000 0.752 882 L CB -0.186 41.827 42.059 -0.077 0.000 0.906 882 L HN 0.221 nan 8.230 nan 0.000 0.436 883 L N 0.305 121.518 121.223 -0.017 0.000 2.042 883 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 883 L C 2.612 179.479 176.870 -0.006 0.000 1.076 883 L CA 2.132 56.956 54.840 -0.026 0.000 0.749 883 L CB -0.842 41.205 42.059 -0.021 0.000 0.893 883 L HN 0.209 nan 8.230 nan 0.000 0.432 884 A N -1.057 121.806 122.820 0.070 0.000 1.908 884 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 884 A C 2.337 179.999 177.584 0.129 0.000 1.181 884 A CA 1.991 54.109 52.037 0.135 0.000 0.627 884 A CB -0.784 18.410 19.000 0.322 0.000 0.818 884 A HN 0.682 nan 8.150 nan 0.000 0.445 885 Q N -0.499 119.355 119.800 0.089 0.000 2.050 885 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 885 Q C 1.791 177.817 176.000 0.043 0.000 0.980 885 Q CA 1.685 57.527 55.803 0.064 0.000 0.840 885 Q CB -0.097 28.659 28.738 0.029 0.000 0.898 885 Q HN 0.495 nan 8.270 nan 0.000 0.424 886 K N 0.273 120.679 120.400 0.010 0.000 2.147 886 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 886 K C 1.759 178.353 176.600 -0.009 0.000 1.049 886 K CA 0.902 57.181 56.287 -0.013 0.000 0.936 886 K CB -0.066 32.403 32.500 -0.053 0.000 0.722 886 K HN 0.363 nan 8.250 nan 0.000 0.446 887 L N 1.328 122.545 121.223 -0.009 0.000 2.653 887 L HA 0.066 4.406 4.340 -0.000 0.000 0.231 887 L C 0.023 176.994 176.870 0.167 0.000 1.153 887 L CA -0.320 54.535 54.840 0.026 0.000 0.933 887 L CB -0.310 41.678 42.059 -0.119 0.000 1.175 887 L HN 0.026 nan 8.230 nan 0.000 0.473 891 R N 0.136 120.574 120.500 -0.102 0.000 2.280 891 R HA -0.010 4.329 4.340 -0.000 0.000 0.207 891 R C 0.110 176.049 176.300 -0.601 0.000 1.043 891 R CA 0.914 56.767 56.100 -0.412 0.000 1.006 891 R CB -0.028 29.870 30.300 -0.670 0.000 0.885 891 R HN 0.150 nan 8.270 nan 0.000 0.467 892 Y N -0.614 119.666 120.300 -0.033 0.000 2.696 892 Y HA 0.191 4.741 4.550 -0.000 0.000 0.260 892 Y C 1.219 176.798 175.900 -0.535 0.000 1.165 892 Y CA -0.451 57.460 58.100 -0.315 0.000 1.189 892 Y CB 0.213 38.377 38.460 -0.494 0.000 1.180 892 Y HN -0.076 nan 8.280 nan 0.000 0.538 893 L N -0.203 121.039 121.223 0.031 0.000 2.081 893 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 893 L C 1.770 178.767 176.870 0.212 0.000 1.080 893 L CA 1.316 56.340 54.840 0.306 0.000 0.754 893 L CB -0.288 41.966 42.059 0.325 0.000 0.893 893 L HN 0.349 nan 8.230 nan 0.000 0.433 894 N N -0.699 118.061 118.700 0.099 0.000 2.166 894 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 894 N C 1.733 177.293 175.510 0.083 0.000 1.019 894 N CA 1.288 54.402 53.050 0.106 0.000 0.856 894 N CB -0.376 38.159 38.487 0.079 0.000 0.993 894 N HN 0.361 nan 8.380 nan 0.000 0.426 895 Y N 0.991 121.208 120.300 -0.140 0.000 2.133 895 Y HA -0.072 4.478 4.550 0.000 0.000 0.287 895 Y C 2.026 177.863 175.900 -0.105 0.000 1.134 895 Y CA 1.300 59.301 58.100 -0.165 0.000 1.133 895 Y CB -0.840 37.455 38.460 -0.274 0.000 0.987 895 Y HN -0.044 nan 8.280 nan 0.000 0.502 896 F N 0.136 120.012 119.950 -0.124 0.000 2.154 896 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 896 F C 2.617 178.069 175.800 -0.580 0.000 1.087 896 F CA 0.653 58.402 58.000 -0.418 0.000 1.274 896 F CB -0.746 38.071 39.000 -0.306 0.000 1.009 896 F HN 0.175 nan 8.300 nan 0.000 0.485 897 A N 0.208 122.958 122.820 -0.116 0.000 2.019 897 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 897 A C 2.117 179.652 177.584 -0.082 0.000 1.164 897 A CA 2.014 54.041 52.037 -0.017 0.000 0.644 897 A CB -1.278 17.888 19.000 0.277 0.000 0.805 897 A HN 0.442 nan 8.150 nan 0.000 0.449 898 T N -3.013 111.461 114.554 -0.133 0.000 3.148 898 T HA 0.131 4.481 4.350 -0.000 0.000 0.253 898 T C 0.672 175.268 174.700 -0.173 0.000 1.134 898 T CA 0.075 62.103 62.100 -0.119 0.000 1.051 898 T CB -0.071 68.741 68.868 -0.092 0.000 0.959 898 T HN 0.132 nan 8.240 nan 0.000 0.525 899 K N 0.778 121.022 120.400 -0.259 0.000 2.098 899 K HA 0.699 5.018 4.320 -0.000 0.000 0.258 899 K C 1.418 177.903 176.600 -0.192 0.000 0.973 899 K CA -0.096 56.047 56.287 -0.241 0.000 0.898 899 K CB 1.247 33.561 32.500 -0.309 0.000 1.057 899 K HN 0.082 nan 8.250 nan 0.000 0.447 900 A N 1.310 124.046 122.820 -0.139 0.000 1.902 900 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 900 A C 1.126 178.632 177.584 -0.130 0.000 1.181 900 A CA 1.700 53.674 52.037 -0.106 0.000 0.623 900 A CB -0.010 18.946 19.000 -0.073 0.000 0.818 900 A HN 0.484 nan 8.150 nan 0.000 0.443 901 S N -0.775 114.828 115.700 -0.162 0.000 2.406 901 S HA 0.496 4.965 4.470 -0.000 0.000 0.224 901 S C -2.098 172.326 174.600 -0.293 0.000 1.426 901 S CA -1.459 56.632 58.200 -0.182 0.000 1.179 901 S CB 0.837 63.966 63.200 -0.119 0.000 1.042 901 S HN 0.063 nan 8.310 nan 0.000 0.479 902 P HA -0.093 nan 4.420 nan 0.000 0.216 902 P C 1.345 178.303 177.300 -0.569 0.000 1.153 902 P CA 1.362 63.981 63.100 -0.801 0.000 0.858 902 P CB 0.079 30.650 31.700 -1.882 0.000 0.789 903 T N -1.498 112.841 114.554 -0.358 0.000 2.821 903 T HA -0.066 4.283 4.350 -0.000 0.000 0.267 903 T C 2.035 176.639 174.700 -0.159 0.000 1.046 903 T CA 1.582 63.576 62.100 -0.176 0.000 1.139 903 T CB -1.298 67.540 68.868 -0.049 0.000 0.871 903 T HN 0.169 nan 8.240 nan 0.000 0.454 904 G N 1.304 110.020 108.800 -0.140 0.000 2.446 904 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 904 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 904 G C 1.694 176.545 174.900 -0.083 0.000 1.168 904 G CA 0.927 45.974 45.100 -0.088 0.000 0.771 904 G HN 0.428 nan 8.290 nan 0.000 0.551 905 V N 1.005 120.842 119.914 -0.128 0.000 2.295 905 V HA -0.148 3.971 4.120 -0.000 0.000 0.246 905 V C 2.797 178.820 176.094 -0.118 0.000 1.049 905 V CA 1.608 63.863 62.300 -0.074 0.000 1.024 905 V CB -0.392 31.408 31.823 -0.039 0.000 0.648 905 V HN 0.392 nan 8.190 nan 0.000 0.447 906 I N -0.511 119.844 120.570 -0.358 0.000 2.163 906 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 906 I C 2.328 178.422 176.117 -0.038 0.000 1.085 906 I CA 1.712 62.777 61.300 -0.390 0.000 1.347 906 I CB -0.299 37.400 38.000 -0.502 0.000 1.044 906 I HN 0.250 nan 8.210 nan 0.000 0.408 907 L N 0.006 121.226 121.223 -0.006 0.000 2.046 907 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 907 L C 2.146 179.148 176.870 0.219 0.000 1.077 907 L CA 1.200 56.126 54.840 0.143 0.000 0.747 907 L CB -0.676 41.428 42.059 0.074 0.000 0.896 907 L HN 0.270 nan 8.230 nan 0.000 0.432 908 D N 0.108 120.575 120.400 0.112 0.000 2.117 908 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 908 D C 2.380 178.755 176.300 0.125 0.000 0.987 908 D CA 1.172 55.233 54.000 0.101 0.000 0.829 908 D CB -0.154 40.679 40.800 0.055 0.000 0.961 908 D HN 0.242 nan 8.370 nan 0.000 0.460 909 L N -0.669 120.640 121.223 0.142 0.000 2.056 909 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 909 L C 2.361 179.340 176.870 0.182 0.000 1.078 909 L CA 0.788 55.719 54.840 0.150 0.000 0.749 909 L CB -0.269 41.903 42.059 0.188 0.000 0.901 909 L HN 0.160 nan 8.230 nan 0.000 0.433 910 W N 1.320 122.663 121.300 0.072 0.000 2.355 910 W HA -0.249 4.411 4.660 0.000 0.000 0.309 910 W C 2.603 179.202 176.519 0.133 0.000 1.206 910 W CA 2.041 59.440 57.345 0.089 0.000 1.284 910 W CB -0.177 29.329 29.460 0.077 0.000 1.145 910 W HN 0.194 nan 8.180 nan 0.000 0.502 911 E N 0.195 120.484 120.200 0.148 0.000 2.070 911 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 911 E C 2.204 178.809 176.600 0.008 0.000 1.004 911 E CA 1.933 58.383 56.400 0.082 0.000 0.805 911 E CB -0.544 29.254 29.700 0.164 0.000 0.744 911 E HN 0.248 nan 8.360 nan 0.000 0.451 912 A N 1.894 124.721 122.820 0.012 0.000 1.892 912 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 912 A C 2.226 179.781 177.584 -0.049 0.000 1.188 912 A CA 2.151 54.187 52.037 -0.002 0.000 0.631 912 A CB -0.774 18.235 19.000 0.015 0.000 0.822 912 A HN 0.458 nan 8.150 nan 0.000 0.447 913 R N -0.866 119.576 120.500 -0.096 0.000 2.339 913 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 913 R C 0.992 177.159 176.300 -0.221 0.000 1.018 913 R CA 0.671 56.699 56.100 -0.120 0.000 1.036 913 R CB -0.186 30.064 30.300 -0.084 0.000 0.899 913 R HN 0.464 nan 8.270 nan 0.000 0.473 919 D N 2.376 122.473 120.400 -0.505 0.000 2.593 919 D HA 0.331 4.971 4.640 -0.000 0.000 0.251 919 D C 1.356 177.736 176.300 0.134 0.000 1.140 919 D CA -0.583 53.370 54.000 -0.079 0.000 0.855 919 D CB 2.376 43.157 40.800 -0.031 0.000 1.267 919 D HN 0.204 nan 8.370 nan 0.000 0.532 920 L N 2.756 124.177 121.223 0.330 0.000 2.478 920 L HA -0.041 4.299 4.340 -0.000 0.000 0.223 920 L C 1.796 178.803 176.870 0.228 0.000 1.140 920 L CA 0.209 55.293 54.840 0.406 0.000 0.842 920 L CB -0.058 42.195 42.059 0.324 0.000 0.953 920 L HN 0.292 nan 8.230 nan 0.000 0.452 921 N N -0.509 118.286 118.700 0.158 0.000 2.149 921 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 921 N C 2.054 177.613 175.510 0.082 0.000 1.019 921 N CA 1.478 54.586 53.050 0.096 0.000 0.857 921 N CB -0.171 38.358 38.487 0.069 0.000 0.997 921 N HN 0.146 nan 8.380 nan 0.000 0.426 922 S N 0.462 116.239 115.700 0.129 0.000 2.399 922 S HA -0.031 4.438 4.470 -0.000 0.000 0.231 922 S C 1.789 176.380 174.600 -0.014 0.000 1.022 922 S CA 0.422 58.687 58.200 0.108 0.000 0.983 922 S CB -0.145 63.204 63.200 0.249 0.000 0.803 922 S HN 0.177 nan 8.310 nan 0.000 0.480 923 L N 1.723 122.907 121.223 -0.065 0.000 2.044 923 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 923 L C 2.512 179.307 176.870 -0.125 0.000 1.075 923 L CA 1.989 56.666 54.840 -0.271 0.000 0.747 923 L CB -1.336 40.556 42.059 -0.277 0.000 0.903 923 L HN 0.285 nan 8.230 nan 0.000 0.435 924 A N -1.513 121.287 122.820 -0.033 0.000 1.908 924 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 924 A C 2.543 180.111 177.584 -0.026 0.000 1.181 924 A CA 2.121 54.148 52.037 -0.017 0.000 0.627 924 A CB -1.237 17.773 19.000 0.016 0.000 0.818 924 A HN 0.531 nan 8.150 nan 0.000 0.445 925 S N -0.484 115.204 115.700 -0.019 0.000 2.370 925 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 925 S C 2.180 176.758 174.600 -0.036 0.000 1.033 925 S CA 1.698 59.887 58.200 -0.018 0.000 1.011 925 S CB -0.522 62.675 63.200 -0.004 0.000 0.852 925 S HN 0.862 nan 8.310 nan 0.000 0.457 926 A N 1.545 124.325 122.820 -0.066 0.000 1.883 926 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 926 A C 2.215 179.758 177.584 -0.068 0.000 1.186 926 A CA 1.628 53.616 52.037 -0.081 0.000 0.624 926 A CB -0.883 18.031 19.000 -0.144 0.000 0.822 926 A HN 0.591 nan 8.150 nan 0.000 0.444 927 L N -0.928 120.252 121.223 -0.072 0.000 2.083 927 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 927 L C 2.628 179.477 176.870 -0.035 0.000 1.083 927 L CA 1.762 56.570 54.840 -0.053 0.000 0.752 927 L CB -0.584 41.445 42.059 -0.050 0.000 0.899 927 L HN 0.602 nan 8.230 nan 0.000 0.433 928 E N 0.603 120.786 120.200 -0.029 0.000 2.077 928 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 928 E C 0.775 177.363 176.600 -0.020 0.000 0.989 928 E CA 0.583 56.972 56.400 -0.019 0.000 0.800 928 E CB 0.183 29.875 29.700 -0.013 0.000 0.746 928 E HN 0.478 nan 8.360 nan 0.000 0.452 932 K N 2.239 122.629 120.400 -0.017 0.000 3.006 932 K HA 0.172 4.492 4.320 -0.000 0.000 0.265 932 K C 1.826 178.419 176.600 -0.012 0.000 1.279 932 K CA 0.523 56.801 56.287 -0.015 0.000 1.229 932 K CB 0.508 32.997 32.500 -0.018 0.000 1.555 932 K HN 0.456 nan 8.250 nan 0.000 0.300 933 S N -0.596 115.098 115.700 -0.009 0.000 2.387 933 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 933 S C 0.603 175.200 174.600 -0.005 0.000 1.026 933 S CA 0.304 58.500 58.200 -0.007 0.000 0.972 933 S CB -0.035 63.162 63.200 -0.006 0.000 0.814 933 S HN 0.405 nan 8.310 nan 0.000 0.477 937 V N 1.295 121.209 119.914 0.001 0.000 2.358 937 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 937 V C 1.721 177.817 176.094 0.002 0.000 1.047 937 V CA 1.668 63.969 62.300 0.002 0.000 1.035 937 V CB -0.624 31.200 31.823 0.001 0.000 0.658 937 V HN 0.406 nan 8.190 nan 0.000 0.452 941 T N 0.972 115.529 114.554 0.006 0.000 2.942 941 T HA 0.201 4.551 4.350 -0.000 0.000 0.265 941 T C 0.174 174.876 174.700 0.004 0.000 1.062 941 T CA 1.242 63.345 62.100 0.005 0.000 1.139 941 T CB -0.347 68.523 68.868 0.004 0.000 0.883 941 T HN 0.663 nan 8.240 nan 0.000 0.468 942 D N 0.000 120.403 120.400 0.004 0.000 6.856 942 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 942 D CA 0.000 54.002 54.000 0.004 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