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_B DATA FIRST_RESID 855 DATA SEQUENCE AFKIPLSIRQ KICSSLDAPN SRGNDWRLLA QKLSXDRYLN YFATKASPTG DATA SEQUENCE VILDLWEARQ XXXXDLNSLA SALEEXGKSE XLVAXAT 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 855 A HA 0.000 nan 4.320 nan 0.000 0.244 855 A C 0.000 177.663 177.584 0.132 0.000 1.274 855 A CA 0.000 52.053 52.037 0.026 0.000 0.836 855 A CB 0.000 19.011 19.000 0.019 0.000 0.831 856 F N -0.082 119.830 119.950 -0.063 0.000 2.944 856 F HA 0.659 5.185 4.527 -0.003 0.000 0.324 856 F C -2.009 173.802 175.800 0.018 0.000 1.151 856 F CA -0.530 57.452 58.000 -0.029 0.000 0.883 856 F CB 0.911 39.874 39.000 -0.061 0.000 1.341 856 F HN 0.665 nan 8.300 nan 0.000 0.456 857 K N 3.396 123.056 120.400 -1.232 0.000 2.535 857 K HA 0.554 4.873 4.320 -0.002 0.000 0.251 857 K C -1.481 174.619 176.600 -0.834 0.000 0.942 857 K CA -0.688 55.149 56.287 -0.750 0.000 0.798 857 K CB 2.486 34.778 32.500 -0.347 0.000 1.267 857 K HN 0.544 nan 8.250 nan 0.000 0.434 858 I N 3.989 124.357 120.570 -0.338 0.000 2.496 858 I HA 0.125 4.294 4.170 -0.002 0.000 0.285 858 I C -1.976 174.071 176.117 -0.117 0.000 1.080 858 I CA -1.848 59.371 61.300 -0.136 0.000 1.404 858 I CB 0.370 38.371 38.000 0.002 0.000 1.403 858 I HN 0.262 nan 8.210 nan 0.000 0.539 859 P HA 0.037 nan 4.420 nan 0.000 0.266 859 P C 0.734 178.010 177.300 -0.040 0.000 1.195 859 P CA -0.059 63.010 63.100 -0.051 0.000 0.768 859 P CB 0.540 32.228 31.700 -0.020 0.000 0.838 860 L N 1.621 122.822 121.223 -0.037 0.000 2.079 860 L HA -0.218 4.120 4.340 -0.002 0.000 0.210 860 L C 2.286 179.142 176.870 -0.023 0.000 1.081 860 L CA 2.172 56.994 54.840 -0.030 0.000 0.752 860 L CB -0.975 41.068 42.059 -0.027 0.000 0.896 860 L HN 0.471 nan 8.230 nan 0.000 0.433 861 S N -0.273 115.416 115.700 -0.019 0.000 2.402 861 S HA -0.099 4.369 4.470 -0.002 0.000 0.229 861 S C 1.871 176.462 174.600 -0.016 0.000 1.021 861 S CA 0.755 58.946 58.200 -0.015 0.000 0.974 861 S CB -0.467 62.727 63.200 -0.011 0.000 0.800 861 S HN 0.364 nan 8.310 nan 0.000 0.484 862 I N 1.606 122.166 120.570 -0.018 0.000 2.235 862 I HA -0.047 4.122 4.170 -0.002 0.000 0.241 862 I C 2.986 179.085 176.117 -0.029 0.000 1.085 862 I CA 1.193 62.480 61.300 -0.021 0.000 1.378 862 I CB -0.309 37.681 38.000 -0.016 0.000 1.076 862 I HN 0.286 nan 8.210 nan 0.000 0.415 863 R N 0.866 121.348 120.500 -0.031 0.000 2.117 863 R HA -0.261 4.078 4.340 -0.002 0.000 0.243 863 R C 2.394 178.676 176.300 -0.030 0.000 1.143 863 R CA 1.717 57.797 56.100 -0.033 0.000 0.968 863 R CB -0.314 29.969 30.300 -0.029 0.000 0.863 863 R HN 0.345 nan 8.270 nan 0.000 0.444 864 Q N 0.309 120.094 119.800 -0.025 0.000 2.084 864 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 864 Q C 1.415 177.404 176.000 -0.020 0.000 0.978 864 Q CA 1.502 57.292 55.803 -0.021 0.000 0.844 864 Q CB 0.122 28.849 28.738 -0.018 0.000 0.898 864 Q HN 0.212 nan 8.270 nan 0.000 0.426 865 K N 0.559 120.947 120.400 -0.020 0.000 2.097 865 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 865 K C 2.191 178.779 176.600 -0.020 0.000 1.050 865 K CA 0.678 56.954 56.287 -0.018 0.000 0.938 865 K CB -0.475 32.014 32.500 -0.017 0.000 0.718 865 K HN 0.317 nan 8.250 nan 0.000 0.442 866 I N 0.435 120.987 120.570 -0.029 0.000 2.113 866 I HA -0.351 3.818 4.170 -0.002 0.000 0.238 866 I C 2.319 178.423 176.117 -0.021 0.000 1.070 866 I CA 1.138 62.417 61.300 -0.034 0.000 1.332 866 I CB -0.508 37.459 38.000 -0.056 0.000 1.044 866 I HN 0.064 nan 8.210 nan 0.000 0.402 867 C N -0.081 119.205 119.300 -0.024 0.000 2.413 867 C HA -0.180 4.278 4.460 -0.002 0.000 0.276 867 C C 3.366 178.353 174.990 -0.006 0.000 1.248 867 C CA 1.509 60.515 59.018 -0.020 0.000 1.742 867 C CB -0.995 26.726 27.740 -0.032 0.000 2.017 867 C HN 0.593 nan 8.230 nan 0.000 0.481 868 S N 0.128 115.824 115.700 -0.008 0.000 2.359 868 S HA -0.199 4.269 4.470 -0.002 0.000 0.224 868 S C 2.133 176.738 174.600 0.009 0.000 1.035 868 S CA 2.222 60.421 58.200 -0.001 0.000 1.018 868 S CB -0.476 62.721 63.200 -0.005 0.000 0.876 868 S HN 0.642 nan 8.310 nan 0.000 0.448 869 S N 0.719 116.423 115.700 0.006 0.000 2.338 869 S HA 0.061 4.530 4.470 -0.002 0.000 0.218 869 S C 1.893 176.511 174.600 0.031 0.000 1.032 869 S CA 1.423 59.629 58.200 0.011 0.000 0.999 869 S CB -0.668 62.532 63.200 0.000 0.000 0.905 869 S HN 0.596 nan 8.310 nan 0.000 0.439 870 L N 1.005 122.252 121.223 0.040 0.000 2.275 870 L HA -0.028 4.311 4.340 -0.002 0.000 0.215 870 L C 1.663 178.645 176.870 0.186 0.000 1.119 870 L CA 0.941 55.834 54.840 0.089 0.000 0.790 870 L CB -0.653 41.457 42.059 0.085 0.000 0.919 870 L HN 0.291 nan 8.230 nan 0.000 0.443 871 D N 0.675 121.153 120.400 0.130 0.000 2.323 871 D HA 0.074 4.713 4.640 -0.002 0.000 0.209 871 D C 1.115 177.498 176.300 0.138 0.000 0.973 871 D CA 0.318 54.403 54.000 0.142 0.000 0.874 871 D CB 0.147 40.961 40.800 0.023 0.000 0.930 871 D HN 0.182 nan 8.370 nan 0.000 0.521 872 A N 2.106 124.983 122.820 0.095 0.000 2.488 872 A HA 0.196 4.514 4.320 -0.002 0.000 0.249 872 A C -1.141 176.490 177.584 0.078 0.000 1.083 872 A CA -0.793 51.285 52.037 0.068 0.000 0.768 872 A CB 0.515 19.539 19.000 0.040 0.000 1.017 872 A HN -0.031 nan 8.150 nan 0.000 0.496 873 P HA -0.102 nan 4.420 nan 0.000 0.223 873 P C 0.596 177.916 177.300 0.033 0.000 1.151 873 P CA 0.866 64.003 63.100 0.062 0.000 0.787 873 P CB 0.124 31.858 31.700 0.055 0.000 0.788 874 N N -0.440 118.276 118.700 0.026 0.000 2.571 874 N HA -0.010 4.729 4.740 -0.002 0.000 0.189 874 N C 1.173 176.687 175.510 0.007 0.000 1.154 874 N CA 0.643 53.701 53.050 0.013 0.000 0.907 874 N CB -0.389 38.105 38.487 0.011 0.000 0.977 874 N HN 0.060 nan 8.380 nan 0.000 0.449 875 S N -0.034 115.673 115.700 0.012 0.000 2.577 875 S HA 0.191 4.659 4.470 -0.002 0.000 0.219 875 S C 0.349 174.936 174.600 -0.023 0.000 0.962 875 S CA -0.359 57.841 58.200 0.000 0.000 0.921 875 S CB 0.469 63.677 63.200 0.013 0.000 0.789 875 S HN 0.225 nan 8.310 nan 0.000 0.497 876 R N 0.974 121.459 120.500 -0.024 0.000 2.494 876 R HA 0.215 4.554 4.340 -0.002 0.000 0.291 876 R C 1.394 177.657 176.300 -0.062 0.000 0.953 876 R CA 0.997 57.064 56.100 -0.055 0.000 1.098 876 R CB -0.128 30.151 30.300 -0.036 0.000 0.911 876 R HN 0.381 nan 8.270 nan 0.000 0.407 877 G N 2.240 110.984 108.800 -0.093 0.000 2.238 877 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 877 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 877 G C 0.240 175.095 174.900 -0.076 0.000 0.996 877 G CA 0.129 45.182 45.100 -0.079 0.000 0.632 877 G HN 0.609 nan 8.290 nan 0.000 0.503 878 N N 1.101 119.757 118.700 -0.075 0.000 2.604 878 N HA 0.335 5.073 4.740 -0.002 0.000 0.284 878 N C -0.463 175.013 175.510 -0.057 0.000 1.716 878 N CA 0.577 53.590 53.050 -0.060 0.000 0.859 878 N CB 0.540 39.003 38.487 -0.039 0.000 1.403 878 N HN 0.574 nan 8.380 nan 0.000 0.501 879 D N -1.704 118.638 120.400 -0.097 0.000 2.723 879 D HA 0.213 4.852 4.640 -0.002 0.000 0.247 879 D C 1.768 178.024 176.300 -0.073 0.000 1.134 879 D CA -0.734 53.223 54.000 -0.071 0.000 1.099 879 D CB -0.431 40.307 40.800 -0.103 0.000 1.287 879 D HN 0.134 nan 8.370 nan 0.000 0.634 880 W N 0.476 121.755 121.300 -0.034 0.000 2.325 880 W HA -0.156 4.504 4.660 0.000 0.000 0.299 880 W C 1.458 177.958 176.519 -0.031 0.000 1.215 880 W CA 0.660 57.970 57.345 -0.057 0.000 1.244 880 W CB -0.879 28.541 29.460 -0.066 0.000 1.140 880 W HN 0.206 nan 8.180 nan 0.000 0.523 881 R N 0.800 120.809 120.500 -0.818 0.000 2.083 881 R HA -0.130 4.209 4.340 -0.002 0.000 0.237 881 R C 2.640 178.797 176.300 -0.238 0.000 1.137 881 R CA 1.923 57.591 56.100 -0.720 0.000 0.951 881 R CB -0.841 28.912 30.300 -0.912 0.000 0.851 881 R HN 0.264 nan 8.270 nan 0.000 0.434 882 L N 0.715 121.818 121.223 -0.200 0.000 2.056 882 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 882 L C 2.344 179.190 176.870 -0.040 0.000 1.078 882 L CA 0.910 55.691 54.840 -0.097 0.000 0.749 882 L CB -0.213 41.793 42.059 -0.089 0.000 0.901 882 L HN 0.211 nan 8.230 nan 0.000 0.433 883 L N 0.071 121.278 121.223 -0.026 0.000 2.046 883 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 883 L C 2.579 179.464 176.870 0.025 0.000 1.077 883 L CA 2.081 56.916 54.840 -0.008 0.000 0.747 883 L CB -0.811 41.242 42.059 -0.010 0.000 0.896 883 L HN 0.190 nan 8.230 nan 0.000 0.432 884 A N -0.950 121.910 122.820 0.067 0.000 1.883 884 A HA -0.281 4.037 4.320 -0.002 0.000 0.217 884 A C 2.187 179.863 177.584 0.153 0.000 1.186 884 A CA 1.979 54.098 52.037 0.136 0.000 0.624 884 A CB -0.641 18.543 19.000 0.305 0.000 0.822 884 A HN 0.668 nan 8.150 nan 0.000 0.444 885 Q N -0.408 119.452 119.800 0.100 0.000 2.084 885 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 885 Q C 2.008 178.048 176.000 0.066 0.000 0.978 885 Q CA 1.684 57.534 55.803 0.078 0.000 0.844 885 Q CB -0.194 28.563 28.738 0.031 0.000 0.898 885 Q HN 0.630 nan 8.270 nan 0.000 0.426 886 K N 0.291 120.717 120.400 0.044 0.000 2.283 886 K HA -0.057 4.261 4.320 -0.002 0.000 0.202 886 K C 1.474 178.112 176.600 0.064 0.000 1.048 886 K CA 0.746 57.056 56.287 0.038 0.000 0.948 886 K CB 0.138 32.645 32.500 0.011 0.000 0.742 886 K HN 0.211 nan 8.250 nan 0.000 0.458 887 L N 0.552 121.829 121.223 0.091 0.000 2.607 887 L HA 0.106 4.445 4.340 -0.002 0.000 0.228 887 L C -0.112 176.860 176.870 0.170 0.000 1.123 887 L CA -0.353 54.572 54.840 0.142 0.000 0.890 887 L CB -0.066 42.090 42.059 0.162 0.000 1.103 887 L HN 0.048 nan 8.230 nan 0.000 0.468 891 R N 0.366 120.829 120.500 -0.062 0.000 2.159 891 R HA -0.076 4.263 4.340 -0.002 0.000 0.237 891 R C 0.638 176.628 176.300 -0.517 0.000 1.131 891 R CA 1.251 57.148 56.100 -0.338 0.000 0.982 891 R CB -0.092 29.883 30.300 -0.542 0.000 0.868 891 R HN 0.264 nan 8.270 nan 0.000 0.453 892 Y N -0.493 119.791 120.300 -0.026 0.000 2.658 892 Y HA 0.149 4.698 4.550 -0.002 0.000 0.276 892 Y C 1.451 177.035 175.900 -0.526 0.000 1.167 892 Y CA -0.467 57.459 58.100 -0.290 0.000 1.230 892 Y CB 0.270 38.467 38.460 -0.439 0.000 1.144 892 Y HN -0.040 nan 8.280 nan 0.000 0.529 893 L N 0.017 121.267 121.223 0.045 0.000 2.043 893 L HA -0.328 4.011 4.340 -0.002 0.000 0.212 893 L C 1.889 178.900 176.870 0.235 0.000 1.075 893 L CA 1.385 56.440 54.840 0.358 0.000 0.752 893 L CB -0.300 41.963 42.059 0.341 0.000 0.891 893 L HN 0.420 nan 8.230 nan 0.000 0.432 894 N N -0.943 117.820 118.700 0.106 0.000 2.289 894 N HA -0.242 4.496 4.740 -0.002 0.000 0.184 894 N C 1.657 177.203 175.510 0.060 0.000 1.016 894 N CA 1.352 54.462 53.050 0.099 0.000 0.872 894 N CB -0.237 38.293 38.487 0.071 0.000 0.973 894 N HN 0.475 nan 8.380 nan 0.000 0.433 895 Y N 0.410 120.609 120.300 -0.169 0.000 2.176 895 Y HA -0.080 4.469 4.550 -0.002 0.000 0.291 895 Y C 2.011 177.818 175.900 -0.155 0.000 1.122 895 Y CA 1.256 59.243 58.100 -0.189 0.000 1.128 895 Y CB -0.468 37.831 38.460 -0.268 0.000 1.005 895 Y HN -0.112 nan 8.280 nan 0.000 0.509 896 F N 0.486 120.329 119.950 -0.178 0.000 2.154 896 F HA -0.294 4.232 4.527 -0.003 0.000 0.301 896 F C 2.617 178.033 175.800 -0.639 0.000 1.087 896 F CA 0.596 58.313 58.000 -0.472 0.000 1.274 896 F CB -0.730 38.041 39.000 -0.382 0.000 1.009 896 F HN 0.183 nan 8.300 nan 0.000 0.485 897 A N 0.260 122.931 122.820 -0.249 0.000 2.024 897 A HA -0.223 4.095 4.320 -0.002 0.000 0.220 897 A C 2.146 179.639 177.584 -0.152 0.000 1.164 897 A CA 2.076 54.015 52.037 -0.164 0.000 0.643 897 A CB -1.306 17.782 19.000 0.147 0.000 0.806 897 A HN 0.455 nan 8.150 nan 0.000 0.451 898 T N -3.037 111.408 114.554 -0.183 0.000 3.113 898 T HA 0.120 4.469 4.350 -0.002 0.000 0.256 898 T C 0.660 175.248 174.700 -0.187 0.000 1.131 898 T CA 0.120 62.132 62.100 -0.146 0.000 1.074 898 T CB -0.070 68.733 68.868 -0.109 0.000 0.944 898 T HN 0.153 nan 8.240 nan 0.000 0.516 899 K N 0.904 121.141 120.400 -0.271 0.000 2.098 899 K HA 0.696 5.015 4.320 -0.002 0.000 0.258 899 K C 1.286 177.766 176.600 -0.201 0.000 0.973 899 K CA -0.148 55.996 56.287 -0.238 0.000 0.898 899 K CB 1.289 33.616 32.500 -0.288 0.000 1.057 899 K HN 0.085 nan 8.250 nan 0.000 0.447 900 A N 1.263 123.998 122.820 -0.141 0.000 1.969 900 A HA -0.092 4.226 4.320 -0.002 0.000 0.218 900 A C 1.128 178.632 177.584 -0.134 0.000 1.169 900 A CA 1.469 53.440 52.037 -0.110 0.000 0.635 900 A CB 0.054 19.011 19.000 -0.072 0.000 0.810 900 A HN 0.484 nan 8.150 nan 0.000 0.445 901 S N -0.582 115.022 115.700 -0.160 0.000 2.269 901 S HA 0.474 4.943 4.470 -0.002 0.000 0.194 901 S C -2.027 172.417 174.600 -0.259 0.000 1.547 901 S CA -1.465 56.633 58.200 -0.170 0.000 1.186 901 S CB 0.594 63.728 63.200 -0.110 0.000 1.069 901 S HN 0.069 nan 8.310 nan 0.000 0.473 902 P HA -0.117 nan 4.420 nan 0.000 0.216 902 P C 1.422 178.467 177.300 -0.425 0.000 1.154 902 P CA 1.479 64.185 63.100 -0.657 0.000 0.865 902 P CB 0.021 30.759 31.700 -1.605 0.000 0.789 903 T N -1.285 113.110 114.554 -0.264 0.000 2.708 903 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 903 T C 2.049 176.672 174.700 -0.128 0.000 1.037 903 T CA 1.714 63.731 62.100 -0.138 0.000 1.146 903 T CB -1.449 67.392 68.868 -0.045 0.000 0.865 903 T HN 0.180 nan 8.240 nan 0.000 0.435 904 G N 1.387 110.122 108.800 -0.109 0.000 2.505 904 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 904 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 904 G C 1.687 176.555 174.900 -0.053 0.000 1.145 904 G CA 1.229 46.288 45.100 -0.068 0.000 0.761 904 G HN 0.462 nan 8.290 nan 0.000 0.571 905 V N 1.106 120.973 119.914 -0.079 0.000 2.358 905 V HA -0.109 4.010 4.120 -0.002 0.000 0.246 905 V C 2.774 178.851 176.094 -0.029 0.000 1.047 905 V CA 1.376 63.673 62.300 -0.005 0.000 1.035 905 V CB -0.404 31.450 31.823 0.051 0.000 0.658 905 V HN 0.397 nan 8.190 nan 0.000 0.452 906 I N -0.199 120.233 120.570 -0.230 0.000 2.163 906 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 906 I C 2.364 178.472 176.117 -0.014 0.000 1.085 906 I CA 1.741 62.871 61.300 -0.283 0.000 1.347 906 I CB -0.339 37.415 38.000 -0.410 0.000 1.044 906 I HN 0.275 nan 8.210 nan 0.000 0.408 907 L N 0.125 121.348 121.223 0.000 0.000 2.131 907 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 907 L C 2.132 179.116 176.870 0.190 0.000 1.092 907 L CA 1.111 56.013 54.840 0.102 0.000 0.759 907 L CB -0.694 41.383 42.059 0.030 0.000 0.903 907 L HN 0.273 nan 8.230 nan 0.000 0.435 908 D N 0.245 120.712 120.400 0.111 0.000 2.117 908 D HA -0.137 4.502 4.640 -0.002 0.000 0.198 908 D C 2.416 178.793 176.300 0.127 0.000 0.982 908 D CA 1.127 55.191 54.000 0.107 0.000 0.828 908 D CB -0.144 40.701 40.800 0.074 0.000 0.967 908 D HN 0.255 nan 8.370 nan 0.000 0.464 909 L N -0.544 120.767 121.223 0.147 0.000 2.046 909 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 909 L C 2.433 179.396 176.870 0.154 0.000 1.077 909 L CA 0.952 55.878 54.840 0.144 0.000 0.747 909 L CB -0.348 41.826 42.059 0.193 0.000 0.896 909 L HN 0.169 nan 8.230 nan 0.000 0.432 910 W N 1.445 122.775 121.300 0.050 0.000 2.335 910 W HA -0.212 4.447 4.660 -0.002 0.000 0.311 910 W C 2.425 178.992 176.519 0.080 0.000 1.213 910 W CA 1.821 59.203 57.345 0.061 0.000 1.274 910 W CB -0.078 29.413 29.460 0.051 0.000 1.148 910 W HN 0.093 nan 8.180 nan 0.000 0.498 911 E N -0.041 120.249 120.200 0.150 0.000 2.058 911 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 911 E C 2.334 178.857 176.600 -0.130 0.000 0.997 911 E CA 1.455 57.831 56.400 -0.039 0.000 0.801 911 E CB -0.700 29.076 29.700 0.127 0.000 0.746 911 E HN 0.338 nan 8.360 nan 0.000 0.450 912 A N 1.531 124.320 122.820 -0.053 0.000 1.902 912 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 912 A C 2.103 179.628 177.584 -0.098 0.000 1.181 912 A CA 1.452 53.458 52.037 -0.053 0.000 0.623 912 A CB -0.482 18.509 19.000 -0.015 0.000 0.818 912 A HN 0.066 nan 8.150 nan 0.000 0.443 913 R N -0.693 119.726 120.500 -0.136 0.000 2.328 913 R HA -0.050 4.288 4.340 -0.002 0.000 0.207 913 R C 0.428 176.591 176.300 -0.229 0.000 1.056 913 R CA 0.340 56.351 56.100 -0.149 0.000 1.016 913 R CB -0.058 30.168 30.300 -0.122 0.000 0.872 913 R HN 0.511 nan 8.270 nan 0.000 0.471 920 L N 1.827 123.193 121.223 0.239 0.000 2.465 920 L HA 0.159 4.498 4.340 -0.002 0.000 0.224 920 L C 1.425 178.473 176.870 0.296 0.000 1.145 920 L CA 1.727 56.844 54.840 0.462 0.000 0.834 920 L CB -0.679 41.404 42.059 0.041 0.000 0.944 920 L HN -0.003 nan 8.230 nan 0.000 0.451 921 N N -0.915 117.895 118.700 0.182 0.000 2.207 921 N HA -0.180 4.558 4.740 -0.002 0.000 0.182 921 N C 2.018 177.589 175.510 0.102 0.000 1.020 921 N CA 1.302 54.413 53.050 0.101 0.000 0.858 921 N CB -0.121 38.405 38.487 0.066 0.000 0.991 921 N HN 0.492 nan 8.380 nan 0.000 0.427 922 S N 0.257 116.059 115.700 0.170 0.000 2.370 922 S HA -0.178 4.291 4.470 -0.002 0.000 0.226 922 S C 1.938 176.551 174.600 0.021 0.000 1.033 922 S CA 1.102 59.386 58.200 0.139 0.000 1.011 922 S CB -0.796 62.549 63.200 0.242 0.000 0.852 922 S HN 0.344 nan 8.310 nan 0.000 0.457 923 L N 2.227 123.394 121.223 -0.093 0.000 2.027 923 L HA 0.222 4.560 4.340 -0.002 0.000 0.206 923 L C 2.734 179.460 176.870 -0.240 0.000 1.074 923 L CA 1.825 56.399 54.840 -0.443 0.000 0.745 923 L CB -1.412 39.942 42.059 -1.175 0.000 0.898 923 L HN 0.364 nan 8.230 nan 0.000 0.433 924 A N -1.541 121.197 122.820 -0.138 0.000 1.930 924 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 924 A C 2.343 179.896 177.584 -0.052 0.000 1.175 924 A CA 1.827 53.817 52.037 -0.079 0.000 0.627 924 A CB -0.821 18.162 19.000 -0.029 0.000 0.815 924 A HN 0.544 nan 8.150 nan 0.000 0.443 925 S N 0.050 115.731 115.700 -0.031 0.000 2.368 925 S HA 0.007 4.476 4.470 -0.002 0.000 0.224 925 S C 2.304 176.887 174.600 -0.029 0.000 1.029 925 S CA 1.053 59.242 58.200 -0.017 0.000 0.988 925 S CB -0.441 62.761 63.200 0.004 0.000 0.838 925 S HN 0.785 nan 8.310 nan 0.000 0.462 926 A N 1.955 124.748 122.820 -0.046 0.000 1.877 926 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 926 A C 1.989 179.540 177.584 -0.056 0.000 1.186 926 A CA 1.179 53.187 52.037 -0.050 0.000 0.620 926 A CB -0.692 18.266 19.000 -0.069 0.000 0.822 926 A HN 0.358 nan 8.150 nan 0.000 0.443 927 L N 0.123 121.302 121.223 -0.074 0.000 2.046 927 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 927 L C 2.551 179.396 176.870 -0.043 0.000 1.077 927 L CA 2.014 56.816 54.840 -0.064 0.000 0.747 927 L CB -1.449 40.565 42.059 -0.076 0.000 0.896 927 L HN 0.557 nan 8.230 nan 0.000 0.432 928 E N 0.728 120.906 120.200 -0.037 0.000 2.051 928 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 928 E C 0.652 177.239 176.600 -0.022 0.000 0.991 928 E CA 0.609 56.994 56.400 -0.025 0.000 0.799 928 E CB 0.143 29.832 29.700 -0.019 0.000 0.748 928 E HN 0.555 nan 8.360 nan 0.000 0.449 932 K N 2.145 122.531 120.400 -0.023 0.000 2.758 932 K HA 0.263 4.582 4.320 -0.002 0.000 0.250 932 K C 1.713 178.301 176.600 -0.021 0.000 1.268 932 K CA 0.287 56.560 56.287 -0.023 0.000 1.228 932 K CB 0.714 33.196 32.500 -0.030 0.000 1.715 932 K HN 0.377 nan 8.250 nan 0.000 0.334 933 S N -0.719 114.971 115.700 -0.016 0.000 2.370 933 S HA -0.114 4.355 4.470 -0.002 0.000 0.226 933 S C 1.046 175.639 174.600 -0.012 0.000 1.033 933 S CA 0.647 58.839 58.200 -0.013 0.000 1.011 933 S CB -0.025 63.169 63.200 -0.010 0.000 0.852 933 S HN 0.365 nan 8.310 nan 0.000 0.457 937 V N 1.687 121.598 119.914 -0.005 0.000 2.343 937 V HA -0.030 4.089 4.120 -0.002 0.000 0.247 937 V C 1.922 178.018 176.094 0.004 0.000 1.051 937 V CA 1.432 63.732 62.300 0.000 0.000 1.036 937 V CB -0.768 31.055 31.823 -0.001 0.000 0.654 937 V HN 0.447 nan 8.190 nan 0.000 0.451 941 T N 0.000 114.568 114.554 0.023 0.000 3.816 941 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 941 T CA 0.000 62.114 62.100 0.023 0.000 1.349 941 T CB 0.000 68.879 68.868 0.018 0.000 0.612 941 T HN 0.000 nan 8.240 nan 0.000 0.658