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_A DATA FIRST_RESID 854 DATA SEQUENCE YAFKIPLSIR QKICSSLDAP NSRGNDWRLL AQKLSXDRYL NYFATKASPT DATA SEQUENCE GVILDLWEAR QQDDGDLNSL ASALEEXGKS EXLVAXATDG 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 0.000 175.872 175.900 -0.047 0.000 1.272 854 Y CA 0.000 58.055 58.100 -0.076 0.000 1.940 854 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 855 A N 1.863 124.734 122.820 0.086 0.000 1.998 855 A HA 0.432 4.752 4.320 -0.000 0.000 0.180 855 A C -1.131 176.555 177.584 0.170 0.000 1.858 855 A CA 0.109 52.203 52.037 0.096 0.000 1.403 855 A CB 0.613 19.644 19.000 0.052 0.000 1.550 855 A HN 0.572 nan 8.150 nan 0.000 0.385 856 F N 1.855 121.799 119.950 -0.011 0.000 2.539 856 F HA 0.672 5.198 4.527 -0.001 0.000 0.318 856 F C -1.174 174.672 175.800 0.077 0.000 1.135 856 F CA -0.990 57.033 58.000 0.039 0.000 0.915 856 F CB 1.504 40.537 39.000 0.054 0.000 1.176 856 F HN -0.205 nan 8.300 nan 0.000 0.440 857 K N 7.570 127.530 120.400 -0.733 0.000 2.185 857 K HA 0.442 4.762 4.320 -0.000 0.000 0.269 857 K C -0.343 175.680 176.600 -0.962 0.000 0.987 857 K CA -0.536 55.413 56.287 -0.564 0.000 0.865 857 K CB 2.164 34.527 32.500 -0.229 0.000 1.090 857 K HN 0.717 nan 8.250 nan 0.000 0.450 858 I N 5.358 125.641 120.570 -0.478 0.000 2.618 858 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 858 I C -1.637 174.388 176.117 -0.153 0.000 1.146 858 I CA -1.556 59.598 61.300 -0.244 0.000 1.425 858 I CB 0.389 38.390 38.000 0.002 0.000 1.383 858 I HN 0.209 nan 8.210 nan 0.000 0.562 859 P HA -0.014 nan 4.420 nan 0.000 0.268 859 P C 0.615 177.905 177.300 -0.017 0.000 1.205 859 P CA -0.379 62.702 63.100 -0.032 0.000 0.771 859 P CB 0.850 32.563 31.700 0.021 0.000 0.858 860 L N 2.785 123.998 121.223 -0.016 0.000 2.013 860 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 860 L C 2.744 179.612 176.870 -0.003 0.000 1.073 860 L CA 2.129 56.964 54.840 -0.009 0.000 0.753 860 L CB -1.982 40.072 42.059 -0.008 0.000 0.890 860 L HN 0.429 nan 8.230 nan 0.000 0.432 861 S N -0.905 114.795 115.700 0.001 0.000 2.370 861 S HA -0.160 4.309 4.470 -0.000 0.000 0.226 861 S C 2.030 176.632 174.600 0.004 0.000 1.033 861 S CA 1.341 59.543 58.200 0.003 0.000 1.011 861 S CB -0.204 63.001 63.200 0.007 0.000 0.852 861 S HN 0.376 nan 8.310 nan 0.000 0.457 862 I N 0.889 121.464 120.570 0.008 0.000 2.286 862 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 862 I C 2.732 178.848 176.117 -0.002 0.000 1.104 862 I CA 1.169 62.474 61.300 0.008 0.000 1.397 862 I CB -0.404 37.611 38.000 0.025 0.000 1.072 862 I HN 0.310 nan 8.210 nan 0.000 0.417 863 R N 0.956 121.453 120.500 -0.004 0.000 2.091 863 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 863 R C 2.415 178.708 176.300 -0.011 0.000 1.136 863 R CA 1.602 57.696 56.100 -0.010 0.000 0.959 863 R CB -0.320 29.976 30.300 -0.007 0.000 0.856 863 R HN 0.317 nan 8.270 nan 0.000 0.437 864 Q N 1.151 120.946 119.800 -0.008 0.000 2.084 864 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 864 Q C 1.559 177.555 176.000 -0.007 0.000 0.978 864 Q CA 1.962 57.761 55.803 -0.008 0.000 0.844 864 Q CB 0.025 28.759 28.738 -0.005 0.000 0.898 864 Q HN 0.421 nan 8.270 nan 0.000 0.426 865 K N -0.195 120.202 120.400 -0.006 0.000 2.155 865 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 865 K C 2.262 178.857 176.600 -0.008 0.000 1.052 865 K CA 0.856 57.140 56.287 -0.005 0.000 0.948 865 K CB 0.035 32.533 32.500 -0.004 0.000 0.728 865 K HN 0.222 nan 8.250 nan 0.000 0.448 866 I N 0.719 121.281 120.570 -0.014 0.000 2.202 866 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 866 I C 2.295 178.406 176.117 -0.011 0.000 1.091 866 I CA 0.958 62.245 61.300 -0.020 0.000 1.368 866 I CB -0.319 37.658 38.000 -0.038 0.000 1.058 866 I HN 0.231 nan 8.210 nan 0.000 0.410 867 C N -0.405 118.887 119.300 -0.013 0.000 2.429 867 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 867 C C 3.299 178.291 174.990 0.002 0.000 1.262 867 C CA 1.314 60.326 59.018 -0.011 0.000 1.733 867 C CB -0.919 26.807 27.740 -0.024 0.000 2.010 867 C HN 0.549 nan 8.230 nan 0.000 0.483 868 S N 0.273 115.973 115.700 0.000 0.000 2.370 868 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 868 S C 2.140 176.750 174.600 0.016 0.000 1.033 868 S CA 2.160 60.364 58.200 0.006 0.000 1.011 868 S CB -0.403 62.798 63.200 0.002 0.000 0.852 868 S HN 0.652 nan 8.310 nan 0.000 0.457 869 S N 0.500 116.209 115.700 0.014 0.000 2.345 869 S HA 0.111 4.580 4.470 -0.000 0.000 0.219 869 S C 1.850 176.473 174.600 0.038 0.000 1.031 869 S CA 1.165 59.376 58.200 0.018 0.000 0.984 869 S CB -0.530 62.674 63.200 0.006 0.000 0.874 869 S HN 0.591 nan 8.310 nan 0.000 0.451 870 L N 0.989 122.242 121.223 0.050 0.000 2.291 870 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 870 L C 1.730 178.721 176.870 0.202 0.000 1.120 870 L CA 0.854 55.754 54.840 0.101 0.000 0.799 870 L CB -0.636 41.482 42.059 0.097 0.000 0.925 870 L HN 0.280 nan 8.230 nan 0.000 0.446 871 D N 0.905 121.389 120.400 0.140 0.000 2.317 871 D HA 0.046 4.686 4.640 -0.000 0.000 0.211 871 D C 1.126 177.516 176.300 0.149 0.000 0.966 871 D CA 0.350 54.440 54.000 0.149 0.000 0.876 871 D CB 0.153 40.968 40.800 0.024 0.000 0.927 871 D HN 0.176 nan 8.370 nan 0.000 0.519 872 A N 2.146 125.027 122.820 0.102 0.000 2.524 872 A HA 0.165 4.485 4.320 -0.000 0.000 0.250 872 A C -1.125 176.509 177.584 0.083 0.000 1.078 872 A CA -0.803 51.279 52.037 0.074 0.000 0.761 872 A CB 0.488 19.515 19.000 0.045 0.000 1.012 872 A HN -0.025 nan 8.150 nan 0.000 0.500 873 P HA -0.129 nan 4.420 nan 0.000 0.220 873 P C 0.690 178.012 177.300 0.037 0.000 1.148 873 P CA 0.977 64.117 63.100 0.066 0.000 0.803 873 P CB 0.109 31.844 31.700 0.058 0.000 0.782 874 N N -0.506 118.211 118.700 0.029 0.000 2.550 874 N HA -0.020 4.720 4.740 -0.000 0.000 0.186 874 N C 1.062 176.578 175.510 0.010 0.000 1.110 874 N CA 0.687 53.746 53.050 0.016 0.000 0.912 874 N CB -0.402 38.094 38.487 0.014 0.000 0.968 874 N HN 0.058 nan 8.380 nan 0.000 0.448 875 S N -0.135 115.574 115.700 0.015 0.000 2.572 875 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 875 S C 0.597 175.186 174.600 -0.019 0.000 0.963 875 S CA -0.456 57.745 58.200 0.003 0.000 0.939 875 S CB 0.601 63.811 63.200 0.017 0.000 0.804 875 S HN 0.253 nan 8.310 nan 0.000 0.480 876 R N 1.030 121.517 120.500 -0.021 0.000 2.537 876 R HA 0.237 4.577 4.340 -0.000 0.000 0.281 876 R C 1.310 177.575 176.300 -0.059 0.000 0.988 876 R CA 1.422 57.491 56.100 -0.051 0.000 1.077 876 R CB -0.152 30.127 30.300 -0.035 0.000 0.932 876 R HN 0.341 nan 8.270 nan 0.000 0.409 877 G N 2.884 111.631 108.800 -0.087 0.000 2.213 877 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.236 877 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.236 877 G C 0.272 175.129 174.900 -0.072 0.000 0.991 877 G CA 0.307 45.362 45.100 -0.075 0.000 0.629 877 G HN 0.729 nan 8.290 nan 0.000 0.517 878 N N 0.544 119.201 118.700 -0.072 0.000 2.577 878 N HA 0.225 4.965 4.740 -0.000 0.000 0.285 878 N C -0.507 174.970 175.510 -0.054 0.000 1.658 878 N CA 0.580 53.596 53.050 -0.058 0.000 0.865 878 N CB 0.538 39.002 38.487 -0.038 0.000 1.419 878 N HN 0.490 nan 8.380 nan 0.000 0.495 879 D N -1.272 119.073 120.400 -0.092 0.000 2.726 879 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 879 D C 1.827 178.089 176.300 -0.063 0.000 1.150 879 D CA -0.712 53.253 54.000 -0.059 0.000 1.089 879 D CB -0.637 40.120 40.800 -0.072 0.000 1.260 879 D HN 0.119 nan 8.370 nan 0.000 0.637 880 W N 0.414 121.697 121.300 -0.030 0.000 2.331 880 W HA -0.143 4.517 4.660 -0.000 0.000 0.291 880 W C 1.401 177.908 176.519 -0.020 0.000 1.214 880 W CA 0.666 57.983 57.345 -0.047 0.000 1.228 880 W CB -0.839 28.590 29.460 -0.052 0.000 1.135 880 W HN 0.194 nan 8.180 nan 0.000 0.537 881 R N 0.638 120.674 120.500 -0.773 0.000 2.081 881 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 881 R C 2.474 178.629 176.300 -0.242 0.000 1.131 881 R CA 1.820 57.509 56.100 -0.685 0.000 0.960 881 R CB -0.838 28.934 30.300 -0.879 0.000 0.856 881 R HN 0.158 nan 8.270 nan 0.000 0.436 882 L N 0.948 122.052 121.223 -0.199 0.000 2.056 882 L HA -0.091 4.248 4.340 -0.000 0.000 0.207 882 L C 2.045 178.886 176.870 -0.049 0.000 1.078 882 L CA 1.355 56.133 54.840 -0.102 0.000 0.749 882 L CB -0.521 41.482 42.059 -0.093 0.000 0.901 882 L HN 0.100 nan 8.230 nan 0.000 0.433 883 L N 0.061 121.263 121.223 -0.035 0.000 2.042 883 L HA -0.124 4.215 4.340 -0.000 0.000 0.210 883 L C 2.506 179.385 176.870 0.015 0.000 1.076 883 L CA 2.138 56.969 54.840 -0.015 0.000 0.749 883 L CB -1.120 40.934 42.059 -0.009 0.000 0.893 883 L HN 0.290 nan 8.230 nan 0.000 0.432 884 A N -1.061 121.795 122.820 0.060 0.000 1.902 884 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 884 A C 2.336 179.995 177.584 0.125 0.000 1.181 884 A CA 1.893 54.009 52.037 0.132 0.000 0.623 884 A CB -0.769 18.411 19.000 0.300 0.000 0.818 884 A HN 0.676 nan 8.150 nan 0.000 0.443 885 Q N -0.214 119.628 119.800 0.071 0.000 2.084 885 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 885 Q C 1.809 177.833 176.000 0.039 0.000 0.978 885 Q CA 1.833 57.664 55.803 0.046 0.000 0.844 885 Q CB -0.132 28.609 28.738 0.006 0.000 0.898 885 Q HN 0.661 nan 8.270 nan 0.000 0.426 886 K N -0.122 120.292 120.400 0.023 0.000 2.365 886 K HA -0.014 4.306 4.320 -0.000 0.000 0.199 886 K C 1.347 177.971 176.600 0.040 0.000 1.045 886 K CA 0.510 56.807 56.287 0.017 0.000 0.962 886 K CB 0.235 32.731 32.500 -0.007 0.000 0.759 886 K HN 0.293 nan 8.250 nan 0.000 0.469 887 L N 0.915 122.177 121.223 0.064 0.000 2.700 887 L HA 0.108 4.448 4.340 -0.000 0.000 0.234 887 L C -0.242 176.711 176.870 0.139 0.000 1.156 887 L CA -0.357 54.549 54.840 0.109 0.000 0.946 887 L CB -0.097 42.034 42.059 0.119 0.000 1.216 887 L HN 0.065 nan 8.230 nan 0.000 0.493 891 R N 0.049 120.458 120.500 -0.151 0.000 2.189 891 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 891 R C 0.450 176.464 176.300 -0.476 0.000 1.092 891 R CA 1.223 57.083 56.100 -0.400 0.000 0.989 891 R CB -0.010 29.873 30.300 -0.695 0.000 0.876 891 R HN 0.126 nan 8.270 nan 0.000 0.457 892 Y N -0.517 119.781 120.300 -0.003 0.000 2.681 892 Y HA 0.187 4.736 4.550 -0.000 0.000 0.267 892 Y C 1.190 176.864 175.900 -0.377 0.000 1.166 892 Y CA -0.523 57.440 58.100 -0.228 0.000 1.209 892 Y CB 0.014 38.234 38.460 -0.399 0.000 1.161 892 Y HN -0.048 nan 8.280 nan 0.000 0.534 893 L N -0.029 121.270 121.223 0.126 0.000 2.021 893 L HA -0.333 4.007 4.340 -0.000 0.000 0.215 893 L C 1.842 178.889 176.870 0.296 0.000 1.074 893 L CA 1.538 56.620 54.840 0.403 0.000 0.760 893 L CB -0.292 41.968 42.059 0.335 0.000 0.889 893 L HN 0.388 nan 8.230 nan 0.000 0.433 894 N N -0.833 117.962 118.700 0.157 0.000 2.272 894 N HA -0.248 4.492 4.740 -0.000 0.000 0.185 894 N C 1.699 177.249 175.510 0.067 0.000 1.014 894 N CA 1.407 54.534 53.050 0.128 0.000 0.870 894 N CB -0.277 38.270 38.487 0.099 0.000 0.975 894 N HN 0.481 nan 8.380 nan 0.000 0.433 895 Y N 0.413 120.618 120.300 -0.159 0.000 2.243 895 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 895 Y C 1.920 177.720 175.900 -0.166 0.000 1.124 895 Y CA 1.196 59.166 58.100 -0.216 0.000 1.159 895 Y CB -0.352 37.894 38.460 -0.357 0.000 1.008 895 Y HN -0.106 nan 8.280 nan 0.000 0.527 896 F N 0.052 119.918 119.950 -0.140 0.000 2.186 896 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 896 F C 2.582 177.996 175.800 -0.643 0.000 1.090 896 F CA 0.415 58.159 58.000 -0.427 0.000 1.307 896 F CB -0.564 38.280 39.000 -0.260 0.000 1.019 896 F HN 0.149 nan 8.300 nan 0.000 0.489 897 A N 0.359 123.012 122.820 -0.279 0.000 2.019 897 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 897 A C 2.191 179.664 177.584 -0.186 0.000 1.164 897 A CA 2.045 53.946 52.037 -0.228 0.000 0.644 897 A CB -1.326 17.747 19.000 0.122 0.000 0.805 897 A HN 0.430 nan 8.150 nan 0.000 0.449 898 T N -2.790 111.648 114.554 -0.193 0.000 3.085 898 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 898 T C 0.724 175.303 174.700 -0.201 0.000 1.127 898 T CA 0.354 62.357 62.100 -0.161 0.000 1.103 898 T CB -0.166 68.620 68.868 -0.138 0.000 0.921 898 T HN 0.118 nan 8.240 nan 0.000 0.510 899 K N 1.160 121.390 120.400 -0.284 0.000 2.144 899 K HA 0.660 4.979 4.320 -0.000 0.000 0.270 899 K C 1.463 177.944 176.600 -0.197 0.000 1.005 899 K CA -0.055 56.086 56.287 -0.244 0.000 0.932 899 K CB 0.994 33.325 32.500 -0.282 0.000 1.021 899 K HN 0.130 nan 8.250 nan 0.000 0.462 900 A N 1.808 124.545 122.820 -0.137 0.000 1.917 900 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 900 A C 1.105 178.611 177.584 -0.130 0.000 1.182 900 A CA 1.930 53.903 52.037 -0.106 0.000 0.633 900 A CB -0.059 18.897 19.000 -0.072 0.000 0.819 900 A HN 0.518 nan 8.150 nan 0.000 0.448 901 S N -0.852 114.759 115.700 -0.148 0.000 2.532 901 S HA 0.509 4.979 4.470 -0.000 0.000 0.256 901 S C -2.112 172.339 174.600 -0.248 0.000 1.298 901 S CA -1.486 56.614 58.200 -0.166 0.000 1.166 901 S CB 1.030 64.168 63.200 -0.103 0.000 1.022 901 S HN 0.068 nan 8.310 nan 0.000 0.480 902 P HA -0.059 nan 4.420 nan 0.000 0.218 902 P C 1.265 178.311 177.300 -0.422 0.000 1.148 902 P CA 1.218 63.939 63.100 -0.632 0.000 0.822 902 P CB 0.081 30.869 31.700 -1.521 0.000 0.784 903 T N -1.494 112.903 114.554 -0.261 0.000 2.896 903 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 903 T C 2.042 176.670 174.700 -0.120 0.000 1.050 903 T CA 1.478 63.504 62.100 -0.122 0.000 1.140 903 T CB -1.176 67.677 68.868 -0.025 0.000 0.877 903 T HN 0.155 nan 8.240 nan 0.000 0.457 904 G N 1.161 109.897 108.800 -0.107 0.000 2.422 904 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 904 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 904 G C 1.649 176.521 174.900 -0.046 0.000 1.146 904 G CA 0.796 45.859 45.100 -0.062 0.000 0.769 904 G HN 0.433 nan 8.290 nan 0.000 0.547 905 V N 1.005 120.873 119.914 -0.077 0.000 2.379 905 V HA -0.060 4.059 4.120 -0.000 0.000 0.245 905 V C 2.761 178.833 176.094 -0.036 0.000 1.044 905 V CA 1.156 63.456 62.300 -0.001 0.000 1.036 905 V CB -0.305 31.551 31.823 0.055 0.000 0.664 905 V HN 0.381 nan 8.190 nan 0.000 0.453 906 I N -0.170 120.238 120.570 -0.270 0.000 2.208 906 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 906 I C 2.269 178.356 176.117 -0.049 0.000 1.097 906 I CA 1.702 62.788 61.300 -0.357 0.000 1.363 906 I CB -0.297 37.417 38.000 -0.477 0.000 1.051 906 I HN 0.273 nan 8.210 nan 0.000 0.413 907 L N -0.080 121.133 121.223 -0.016 0.000 2.217 907 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 907 L C 2.008 178.971 176.870 0.155 0.000 1.107 907 L CA 0.922 55.818 54.840 0.092 0.000 0.783 907 L CB -0.639 41.439 42.059 0.032 0.000 0.919 907 L HN 0.232 nan 8.230 nan 0.000 0.442 908 D N 0.313 120.769 120.400 0.093 0.000 2.117 908 D HA -0.118 4.521 4.640 -0.000 0.000 0.198 908 D C 2.410 178.734 176.300 0.040 0.000 0.982 908 D CA 1.085 55.140 54.000 0.092 0.000 0.828 908 D CB -0.058 40.819 40.800 0.128 0.000 0.967 908 D HN 0.214 nan 8.370 nan 0.000 0.464 909 L N -0.603 120.678 121.223 0.096 0.000 2.046 909 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 909 L C 2.361 179.249 176.870 0.031 0.000 1.077 909 L CA 0.943 55.835 54.840 0.087 0.000 0.747 909 L CB -0.321 41.850 42.059 0.187 0.000 0.896 909 L HN 0.186 nan 8.230 nan 0.000 0.432 910 W N 1.424 122.688 121.300 -0.060 0.000 2.335 910 W HA -0.229 4.431 4.660 0.001 0.000 0.311 910 W C 2.378 178.818 176.519 -0.132 0.000 1.213 910 W CA 1.772 59.081 57.345 -0.060 0.000 1.274 910 W CB -0.119 29.320 29.460 -0.035 0.000 1.148 910 W HN 0.087 nan 8.180 nan 0.000 0.498 911 E N -0.201 119.868 120.200 -0.219 0.000 2.204 911 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 911 E C 2.250 178.252 176.600 -0.997 0.000 0.990 911 E CA 1.119 57.151 56.400 -0.612 0.000 0.821 911 E CB -0.418 29.047 29.700 -0.392 0.000 0.750 911 E HN 0.375 nan 8.360 nan 0.000 0.477 912 A N 1.333 123.620 122.820 -0.888 0.000 1.929 912 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 912 A C 1.966 179.336 177.584 -0.357 0.000 1.176 912 A CA 0.843 52.455 52.037 -0.708 0.000 0.628 912 A CB -0.217 18.649 19.000 -0.223 0.000 0.816 912 A HN 0.077 nan 8.150 nan 0.000 0.444 913 R N -0.227 120.061 120.500 -0.353 0.000 2.237 913 R HA -0.015 4.324 4.340 -0.000 0.000 0.219 913 R C 0.041 176.147 176.300 -0.323 0.000 1.080 913 R CA 0.280 56.222 56.100 -0.264 0.000 0.995 913 R CB -0.189 29.973 30.300 -0.230 0.000 0.875 913 R HN 0.373 nan 8.270 nan 0.000 0.462 914 Q N 2.011 121.517 119.800 -0.490 0.000 2.430 914 Q HA -0.106 4.234 4.340 -0.000 0.000 0.263 914 Q C 0.498 176.385 176.000 -0.189 0.000 1.319 914 Q CA 0.885 56.441 55.803 -0.412 0.000 0.926 914 Q CB 0.407 28.870 28.738 -0.458 0.000 1.522 914 Q HN 0.400 nan 8.270 nan 0.000 0.506 915 Q N 1.211 120.928 119.800 -0.138 0.000 1.961 915 Q HA -0.061 4.279 4.340 -0.000 0.000 0.197 915 Q C -0.117 175.858 176.000 -0.042 0.000 0.977 915 Q CA 1.571 57.334 55.803 -0.067 0.000 0.830 915 Q CB 0.388 29.096 28.738 -0.051 0.000 0.896 915 Q HN 0.689 nan 8.270 nan 0.000 0.437 916 D N -1.818 118.557 120.400 -0.042 0.000 2.622 916 D HA 0.077 4.717 4.640 -0.000 0.000 0.255 916 D C -1.349 174.937 176.300 -0.024 0.000 1.246 916 D CA -0.837 53.150 54.000 -0.021 0.000 0.795 916 D CB 0.475 41.269 40.800 -0.010 0.000 1.369 916 D HN -0.098 nan 8.370 nan 0.000 0.425 917 D N -0.352 120.038 120.400 -0.016 0.000 2.772 917 D HA 0.227 4.867 4.640 -0.000 0.000 0.227 917 D C 1.033 177.325 176.300 -0.012 0.000 1.114 917 D CA 2.547 56.534 54.000 -0.022 0.000 0.832 917 D CB 0.312 41.098 40.800 -0.022 0.000 1.154 917 D HN 0.795 nan 8.370 nan 0.000 0.514 918 G N 3.844 112.643 108.800 -0.003 0.000 3.134 918 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.195 918 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.195 918 G C 0.927 175.848 174.900 0.035 0.000 1.054 918 G CA 0.331 45.438 45.100 0.011 0.000 0.828 918 G HN 0.522 nan 8.290 nan 0.000 0.462 919 D N 0.425 120.840 120.400 0.025 0.000 2.277 919 D HA 0.177 4.817 4.640 -0.000 0.000 0.208 919 D C 2.213 178.636 176.300 0.206 0.000 0.962 919 D CA 0.424 54.454 54.000 0.049 0.000 0.865 919 D CB 0.236 40.992 40.800 -0.074 0.000 0.939 919 D HN 0.334 nan 8.370 nan 0.000 0.510 920 L N 0.680 122.030 121.223 0.212 0.000 2.456 920 L HA -0.073 4.266 4.340 -0.000 0.000 0.224 920 L C 1.834 178.855 176.870 0.251 0.000 1.148 920 L CA 0.616 55.712 54.840 0.427 0.000 0.825 920 L CB -0.078 42.083 42.059 0.170 0.000 0.937 920 L HN 0.065 nan 8.230 nan 0.000 0.450 921 N N -0.517 118.275 118.700 0.153 0.000 2.216 921 N HA -0.177 4.562 4.740 -0.000 0.000 0.183 921 N C 1.980 177.537 175.510 0.079 0.000 1.017 921 N CA 1.475 54.573 53.050 0.080 0.000 0.861 921 N CB 0.088 38.607 38.487 0.053 0.000 0.986 921 N HN 0.497 nan 8.380 nan 0.000 0.428 922 S N 0.787 116.573 115.700 0.143 0.000 2.370 922 S HA -0.160 4.309 4.470 -0.000 0.000 0.226 922 S C 2.109 176.719 174.600 0.016 0.000 1.033 922 S CA 0.889 59.157 58.200 0.113 0.000 1.011 922 S CB -0.689 62.633 63.200 0.202 0.000 0.852 922 S HN 0.268 nan 8.310 nan 0.000 0.457 923 L N 2.373 123.560 121.223 -0.060 0.000 2.005 923 L HA 0.238 4.577 4.340 -0.000 0.000 0.207 923 L C 2.789 179.529 176.870 -0.217 0.000 1.072 923 L CA 1.814 56.440 54.840 -0.356 0.000 0.744 923 L CB -1.549 39.929 42.059 -0.969 0.000 0.895 923 L HN 0.330 nan 8.230 nan 0.000 0.433 924 A N -1.331 121.404 122.820 -0.142 0.000 1.892 924 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 924 A C 2.554 180.097 177.584 -0.069 0.000 1.188 924 A CA 2.359 54.339 52.037 -0.095 0.000 0.631 924 A CB -1.363 17.603 19.000 -0.057 0.000 0.822 924 A HN 0.577 nan 8.150 nan 0.000 0.447 925 S N -0.586 115.086 115.700 -0.047 0.000 2.370 925 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 925 S C 2.184 176.757 174.600 -0.044 0.000 1.033 925 S CA 1.740 59.920 58.200 -0.032 0.000 1.011 925 S CB -0.551 62.641 63.200 -0.012 0.000 0.852 925 S HN 0.897 nan 8.310 nan 0.000 0.457 926 A N 2.063 124.845 122.820 -0.063 0.000 1.865 926 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 926 A C 2.154 179.694 177.584 -0.072 0.000 1.191 926 A CA 1.591 53.586 52.037 -0.069 0.000 0.623 926 A CB -0.875 18.066 19.000 -0.098 0.000 0.826 926 A HN 0.523 nan 8.150 nan 0.000 0.444 927 L N -0.129 121.040 121.223 -0.091 0.000 2.042 927 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 927 L C 2.464 179.303 176.870 -0.052 0.000 1.076 927 L CA 2.265 57.059 54.840 -0.076 0.000 0.749 927 L CB -1.689 40.318 42.059 -0.086 0.000 0.893 927 L HN 0.641 nan 8.230 nan 0.000 0.432 928 E N 0.153 120.325 120.200 -0.048 0.000 2.058 928 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 928 E C 0.673 177.255 176.600 -0.030 0.000 0.997 928 E CA 0.746 57.125 56.400 -0.035 0.000 0.801 928 E CB 0.201 29.883 29.700 -0.030 0.000 0.746 928 E HN 0.540 nan 8.360 nan 0.000 0.450 932 K N 0.863 121.246 120.400 -0.028 0.000 2.493 932 K HA 0.332 4.651 4.320 -0.000 0.000 0.207 932 K C 1.689 178.272 176.600 -0.028 0.000 1.033 932 K CA -0.130 56.140 56.287 -0.028 0.000 1.161 932 K CB 0.697 33.176 32.500 -0.035 0.000 0.873 932 K HN 0.137 nan 8.250 nan 0.000 0.491 933 S N 1.817 117.502 115.700 -0.026 0.000 2.392 933 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 933 S C 0.936 175.525 174.600 -0.019 0.000 1.041 933 S CA 1.281 59.467 58.200 -0.024 0.000 1.026 933 S CB -0.187 63.001 63.200 -0.019 0.000 0.845 933 S HN 0.628 nan 8.310 nan 0.000 0.465 937 V N 1.752 121.662 119.914 -0.006 0.000 2.594 937 V HA 0.102 4.222 4.120 -0.000 0.000 0.253 937 V C 2.006 178.106 176.094 0.009 0.000 1.069 937 V CA 1.543 63.842 62.300 -0.001 0.000 1.082 937 V CB -0.811 31.010 31.823 -0.002 0.000 0.680 937 V HN 0.551 nan 8.190 nan 0.000 0.469 941 T N 1.174 115.747 114.554 0.032 0.000 3.067 941 T HA 0.182 4.532 4.350 -0.000 0.000 0.257 941 T C 0.047 174.773 174.700 0.044 0.000 1.105 941 T CA 0.963 63.082 62.100 0.031 0.000 1.104 941 T CB -0.021 68.862 68.868 0.025 0.000 0.925 941 T HN 0.507 nan 8.240 nan 0.000 0.498 942 D N 0.153 120.593 120.400 0.066 0.000 2.490 942 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 942 D C 0.434 176.809 176.300 0.125 0.000 1.053 942 D CA -0.516 53.532 54.000 0.081 0.000 0.914 942 D CB 1.604 42.451 40.800 0.077 0.000 1.431 942 D HN 0.164 nan 8.370 nan 0.000 0.483 943 G N 0.000 108.873 108.800 0.121 0.000 5.446 943 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 943 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 943 G CA 0.000 45.201 45.100 0.168 0.000 0.502 943 G HN 0.000 nan 8.290 nan 0.000 0.925