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 2cxk_1_B DATA FIRST_RESID 871 DATA SEQUENCE GXVTDYSPEW SYPEGGVKVL ITGPWQEASN NYSCLFDQIS VPASLIQPGV DATA SEQUENCE LRCYCPAHDT GLVTLQVAFN NQIISNSVVF EYKSG 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 871 G HA2 0.000 nan 3.960 nan 0.000 0.244 871 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 871 G C 0.000 174.943 174.900 0.071 0.000 0.946 871 G CA 0.000 45.125 45.100 0.042 0.000 0.502 874 T N -1.103 113.459 114.554 0.014 0.000 3.035 874 T HA 0.240 4.590 4.350 -0.000 0.000 0.259 874 T C 0.330 175.076 174.700 0.077 0.000 1.078 874 T CA 1.113 63.215 62.100 0.004 0.000 1.132 874 T CB 0.535 69.357 68.868 -0.077 0.000 0.900 874 T HN 0.642 nan 8.240 nan 0.000 0.480 875 D N -0.459 120.035 120.400 0.157 0.000 2.755 875 D HA 0.388 5.028 4.640 -0.000 0.000 0.277 875 D C -2.040 174.470 176.300 0.350 0.000 1.261 875 D CA -0.739 53.377 54.000 0.192 0.000 0.759 875 D CB 1.851 42.685 40.800 0.057 0.000 1.279 875 D HN 0.396 nan 8.370 nan 0.000 0.420 876 Y N -1.597 118.735 120.300 0.054 0.000 2.565 876 Y HA 0.646 5.195 4.550 -0.001 0.000 0.330 876 Y C -1.291 174.649 175.900 0.067 0.000 1.150 876 Y CA -0.835 57.303 58.100 0.064 0.000 1.055 876 Y CB 1.398 39.901 38.460 0.072 0.000 1.337 876 Y HN 0.224 nan 8.280 nan 0.000 0.457 877 S N 3.366 119.141 115.700 0.125 0.000 2.548 877 S HA 0.633 5.103 4.470 -0.000 0.000 0.278 877 S C -3.188 171.448 174.600 0.060 0.000 1.150 877 S CA -1.058 57.159 58.200 0.028 0.000 0.907 877 S CB 1.998 65.187 63.200 -0.017 0.000 1.108 877 S HN 0.668 nan 8.310 nan 0.000 0.459 878 P HA 0.310 nan 4.420 nan 0.000 0.279 878 P C -0.082 177.255 177.300 0.062 0.000 1.282 878 P CA -0.224 62.836 63.100 -0.067 0.000 0.788 878 P CB 0.455 31.960 31.700 -0.324 0.000 1.139 879 E N -0.628 119.555 120.200 -0.027 0.000 2.481 879 E HA 0.102 4.451 4.350 -0.000 0.000 0.198 879 E C 0.023 176.340 176.600 -0.472 0.000 1.027 879 E CA -0.317 56.087 56.400 0.006 0.000 0.900 879 E CB -0.008 29.667 29.700 -0.042 0.000 0.993 879 E HN 0.521 nan 8.360 nan 0.000 0.482 880 W N -0.028 120.849 121.300 -0.706 0.000 3.042 880 W HA 0.714 5.373 4.660 -0.001 0.000 0.342 880 W C -1.440 174.684 176.519 -0.658 0.000 1.240 880 W CA -1.148 55.610 57.345 -0.977 0.000 1.166 880 W CB 1.057 30.190 29.460 -0.545 0.000 1.469 880 W HN -0.124 nan 8.180 nan 0.000 0.579 881 S N -0.135 115.267 115.700 -0.498 0.000 2.588 881 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 881 S C -1.897 172.716 174.600 0.021 0.000 1.157 881 S CA -0.365 57.587 58.200 -0.413 0.000 0.824 881 S CB 1.112 64.182 63.200 -0.217 0.000 1.126 881 S HN 0.330 nan 8.310 nan 0.000 0.464 882 Y N 1.682 122.130 120.300 0.247 0.000 2.298 882 Y HA 0.366 4.916 4.550 -0.000 0.000 0.329 882 Y C -1.442 174.689 175.900 0.385 0.000 1.293 882 Y CA -1.557 56.739 58.100 0.327 0.000 1.388 882 Y CB 0.049 38.659 38.460 0.249 0.000 1.309 882 Y HN 0.487 nan 8.280 nan 0.000 0.544 883 P HA -0.231 nan 4.420 nan 0.000 0.217 883 P C 1.111 178.566 177.300 0.258 0.000 1.148 883 P CA 2.120 65.438 63.100 0.364 0.000 0.834 883 P CB 0.159 31.992 31.700 0.222 0.000 0.783 884 E N -0.204 120.139 120.200 0.238 0.000 2.338 884 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 884 E C 1.247 177.945 176.600 0.163 0.000 1.007 884 E CA 1.013 57.506 56.400 0.154 0.000 0.849 884 E CB -0.918 28.855 29.700 0.121 0.000 0.774 884 E HN 0.165 nan 8.360 nan 0.000 0.506 885 G N 1.000 109.956 108.800 0.260 0.000 2.552 885 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.265 885 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.265 885 G C 0.796 175.760 174.900 0.107 0.000 1.234 885 G CA 0.890 46.123 45.100 0.221 0.000 0.944 885 G HN 1.203 nan 8.290 nan 0.000 0.568 886 G N -2.781 106.051 108.800 0.053 0.000 2.198 886 G HA2 0.164 4.123 3.960 -0.000 0.000 0.257 886 G HA3 0.164 4.123 3.960 -0.000 0.000 0.257 886 G C 0.162 175.087 174.900 0.040 0.000 1.042 886 G CA 0.916 46.034 45.100 0.031 0.000 0.791 886 G HN 1.856 nan 8.290 nan 0.000 0.502 887 V N 0.372 120.314 119.914 0.047 0.000 2.495 887 V HA 0.471 4.590 4.120 -0.000 0.000 0.298 887 V C 0.755 176.915 176.094 0.110 0.000 1.031 887 V CA -0.956 61.364 62.300 0.034 0.000 0.871 887 V CB 1.874 33.652 31.823 -0.075 0.000 0.988 887 V HN 0.463 nan 8.190 nan 0.000 0.432 888 K N 3.577 124.084 120.400 0.178 0.000 2.401 888 K HA 0.454 4.774 4.320 -0.000 0.000 0.278 888 K C -1.151 175.458 176.600 0.015 0.000 1.018 888 K CA -0.095 56.281 56.287 0.148 0.000 0.981 888 K CB 0.879 33.495 32.500 0.194 0.000 0.933 888 K HN 0.485 nan 8.250 nan 0.000 0.477 889 V N 6.197 126.085 119.914 -0.044 0.000 2.638 889 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 889 V C -0.389 175.696 176.094 -0.015 0.000 1.052 889 V CA -0.912 61.399 62.300 0.018 0.000 0.885 889 V CB 1.615 33.483 31.823 0.075 0.000 0.999 889 V HN 0.711 nan 8.190 nan 0.000 0.424 890 L N 5.634 126.876 121.223 0.032 0.000 2.309 890 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 890 L C -0.764 176.165 176.870 0.099 0.000 1.036 890 L CA -0.441 54.418 54.840 0.030 0.000 0.806 890 L CB 1.694 43.773 42.059 0.033 0.000 1.220 890 L HN 0.491 nan 8.230 nan 0.000 0.429 891 I N 2.234 122.862 120.570 0.098 0.000 2.468 891 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 891 I C 0.065 176.399 176.117 0.362 0.000 1.039 891 I CA -0.397 61.017 61.300 0.191 0.000 1.074 891 I CB 2.212 40.243 38.000 0.052 0.000 1.228 891 I HN 0.578 nan 8.210 nan 0.000 0.436 892 T N 1.912 116.649 114.554 0.305 0.000 2.929 892 T HA 0.930 5.280 4.350 -0.000 0.000 0.284 892 T C 0.101 174.765 174.700 -0.060 0.000 1.014 892 T CA -0.532 61.670 62.100 0.170 0.000 1.051 892 T CB 2.307 71.191 68.868 0.026 0.000 1.028 892 T HN 0.914 nan 8.240 nan 0.000 0.485 893 G N 1.141 109.489 108.800 -0.753 0.000 2.335 893 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 893 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 893 G C -2.793 171.221 174.900 -1.476 0.000 1.261 893 G CA -0.682 43.627 45.100 -1.318 0.000 0.871 893 G HN 0.539 nan 8.290 nan 0.000 0.491 894 P HA 0.156 nan 4.420 nan 0.000 0.249 894 P C -0.489 176.598 177.300 -0.355 0.000 1.593 894 P CA -0.293 62.418 63.100 -0.649 0.000 0.896 894 P CB -0.624 30.851 31.700 -0.376 0.000 1.581 895 W N 1.031 122.278 121.300 -0.088 0.000 2.529 895 W HA 0.209 4.869 4.660 -0.000 0.000 0.319 895 W C 1.095 177.567 176.519 -0.079 0.000 1.362 895 W CA -0.947 56.326 57.345 -0.120 0.000 1.348 895 W CB 0.150 29.374 29.460 -0.393 0.000 1.403 895 W HN 0.050 nan 8.180 nan 0.000 0.519 896 Q N 1.149 121.056 119.800 0.179 0.000 2.342 896 Q HA 0.009 4.349 4.340 -0.000 0.000 0.261 896 Q C 0.658 176.719 176.000 0.102 0.000 0.841 896 Q CA 0.282 56.138 55.803 0.087 0.000 0.969 896 Q CB -0.071 28.680 28.738 0.021 0.000 1.136 896 Q HN 0.512 nan 8.270 nan 0.000 0.528 897 E N 1.346 121.597 120.200 0.084 0.000 2.812 897 E HA -0.093 4.257 4.350 -0.000 0.000 0.276 897 E C 0.663 177.342 176.600 0.132 0.000 0.946 897 E CA 0.676 57.047 56.400 -0.048 0.000 0.971 897 E CB 0.511 29.828 29.700 -0.639 0.000 0.960 897 E HN 0.241 nan 8.360 nan 0.000 0.479 898 A N 2.989 125.869 122.820 0.100 0.000 1.956 898 A HA -0.029 4.290 4.320 -0.000 0.000 0.212 898 A C 1.275 178.960 177.584 0.169 0.000 1.188 898 A CA 0.550 52.663 52.037 0.126 0.000 0.675 898 A CB 0.154 19.203 19.000 0.082 0.000 0.845 898 A HN 0.471 nan 8.150 nan 0.000 0.455 899 S N 0.913 116.732 115.700 0.199 0.000 2.552 899 S HA -0.060 4.410 4.470 -0.000 0.000 0.289 899 S C 0.477 175.213 174.600 0.227 0.000 1.304 899 S CA -0.279 58.043 58.200 0.204 0.000 1.063 899 S CB -0.272 63.081 63.200 0.254 0.000 0.848 899 S HN 0.533 nan 8.310 nan 0.000 0.499 900 N N 3.907 122.678 118.700 0.119 0.000 3.254 900 N HA 0.117 4.856 4.740 -0.000 0.000 0.308 900 N C -0.432 175.081 175.510 0.004 0.000 1.281 900 N CA -0.163 52.952 53.050 0.108 0.000 1.212 900 N CB -0.540 37.988 38.487 0.068 0.000 1.478 900 N HN 0.580 nan 8.380 nan 0.000 0.548 901 N N 0.573 119.217 118.700 -0.093 0.000 2.365 901 N HA 0.107 4.846 4.740 -0.000 0.000 0.257 901 N C -1.398 173.889 175.510 -0.372 0.000 1.287 901 N CA -0.397 52.425 53.050 -0.380 0.000 0.882 901 N CB 0.425 38.443 38.487 -0.782 0.000 1.250 901 N HN 0.244 nan 8.380 nan 0.000 0.507 902 Y N 1.141 121.459 120.300 0.030 0.000 2.301 902 Y HA 0.508 5.058 4.550 -0.001 0.000 0.325 902 Y C 0.996 176.860 175.900 -0.061 0.000 1.203 902 Y CA -0.468 57.666 58.100 0.057 0.000 1.255 902 Y CB 1.139 39.622 38.460 0.037 0.000 1.232 902 Y HN 0.009 nan 8.280 nan 0.000 0.501 903 S N 0.294 116.049 115.700 0.091 0.000 2.625 903 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 903 S C -1.668 172.899 174.600 -0.054 0.000 1.161 903 S CA -0.953 57.249 58.200 0.004 0.000 0.820 903 S CB 1.227 64.417 63.200 -0.018 0.000 1.137 903 S HN 0.597 nan 8.310 nan 0.000 0.470 904 C N 1.316 120.589 119.300 -0.046 0.000 2.498 904 C HA 0.690 5.149 4.460 -0.000 0.000 0.316 904 C C -0.631 174.334 174.990 -0.042 0.000 1.209 904 C CA -0.718 58.228 59.018 -0.121 0.000 1.518 904 C CB 0.584 28.244 27.740 -0.132 0.000 2.147 904 C HN 0.827 nan 8.230 nan 0.000 0.483 905 L N 2.894 124.022 121.223 -0.159 0.000 2.287 905 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 905 L C -1.043 175.728 176.870 -0.165 0.000 1.022 905 L CA -0.107 54.697 54.840 -0.060 0.000 0.814 905 L CB 0.649 42.669 42.059 -0.064 0.000 1.217 905 L HN 0.539 nan 8.230 nan 0.000 0.420 906 F N 2.034 121.951 119.950 -0.056 0.000 2.332 906 F HA 0.198 4.724 4.527 -0.000 0.000 0.368 906 F C 0.598 176.410 175.800 0.019 0.000 1.110 906 F CA -0.830 57.149 58.000 -0.035 0.000 1.087 906 F CB 0.802 39.798 39.000 -0.007 0.000 1.235 906 F HN 0.541 nan 8.300 nan 0.000 0.470 907 D N 3.563 124.038 120.400 0.125 0.000 2.689 907 D HA -0.305 4.335 4.640 -0.000 0.000 0.237 907 D C 1.067 177.442 176.300 0.125 0.000 1.148 907 D CA 1.656 55.727 54.000 0.118 0.000 0.656 907 D CB -0.576 40.308 40.800 0.141 0.000 1.050 907 D HN 0.896 nan 8.370 nan 0.000 0.426 908 Q N -2.458 117.390 119.800 0.080 0.000 2.324 908 Q HA -0.280 4.060 4.340 -0.000 0.000 0.200 908 Q C -0.518 175.529 176.000 0.080 0.000 0.645 908 Q CA 1.684 57.525 55.803 0.063 0.000 1.377 908 Q CB -2.042 26.729 28.738 0.054 0.000 1.486 908 Q HN 0.646 nan 8.270 nan 0.000 0.796 909 I N 2.468 123.116 120.570 0.130 0.000 2.352 909 I HA 0.248 4.417 4.170 -0.000 0.000 0.290 909 I C 0.436 176.633 176.117 0.133 0.000 1.036 909 I CA -0.175 61.198 61.300 0.123 0.000 1.336 909 I CB 1.490 39.579 38.000 0.149 0.000 1.407 909 I HN 0.232 nan 8.210 nan 0.000 0.497 910 S N 6.439 122.187 115.700 0.081 0.000 2.525 910 S HA 0.658 5.128 4.470 -0.000 0.000 0.278 910 S C -0.468 174.172 174.600 0.068 0.000 1.234 910 S CA -0.613 57.629 58.200 0.070 0.000 1.058 910 S CB 0.915 64.131 63.200 0.026 0.000 0.983 910 S HN 0.444 nan 8.310 nan 0.000 0.495 911 V N 2.937 122.901 119.914 0.082 0.000 2.841 911 V HA 0.789 4.908 4.120 -0.000 0.000 0.310 911 V C -2.748 173.371 176.094 0.042 0.000 1.090 911 V CA -2.483 59.853 62.300 0.060 0.000 0.930 911 V CB 1.625 33.483 31.823 0.059 0.000 1.014 911 V HN 0.760 nan 8.190 nan 0.000 0.425 912 P HA 0.510 nan 4.420 nan 0.000 0.272 912 P C -0.533 176.769 177.300 0.003 0.000 1.230 912 P CA 0.142 63.254 63.100 0.021 0.000 0.788 912 P CB 1.471 33.189 31.700 0.030 0.000 0.949 913 A N 1.337 124.158 122.820 0.003 0.000 2.498 913 A HA 0.643 4.962 4.320 -0.000 0.000 0.298 913 A C -0.664 176.918 177.584 -0.004 0.000 1.075 913 A CA -0.520 51.489 52.037 -0.047 0.000 0.714 913 A CB 1.251 20.198 19.000 -0.088 0.000 1.299 913 A HN 0.418 nan 8.150 nan 0.000 0.407 914 S N 0.399 116.069 115.700 -0.049 0.000 2.482 914 S HA 0.519 4.989 4.470 -0.000 0.000 0.303 914 S C -0.747 173.828 174.600 -0.041 0.000 1.091 914 S CA -0.452 57.746 58.200 -0.003 0.000 1.057 914 S CB 1.372 64.574 63.200 0.002 0.000 1.031 914 S HN 0.752 nan 8.310 nan 0.000 0.485 915 L N 5.028 126.252 121.223 0.001 0.000 2.363 915 L HA 0.281 4.621 4.340 -0.000 0.000 0.286 915 L C 0.897 177.769 176.870 0.004 0.000 1.106 915 L CA 0.081 54.900 54.840 -0.035 0.000 0.859 915 L CB -0.329 41.742 42.059 0.020 0.000 1.223 915 L HN 0.660 nan 8.230 nan 0.000 0.446 916 I N 2.942 123.507 120.570 -0.008 0.000 2.226 916 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 916 I C 0.951 177.077 176.117 0.015 0.000 1.100 916 I CA 1.149 62.452 61.300 0.006 0.000 1.374 916 I CB -1.001 36.999 38.000 0.001 0.000 1.057 916 I HN 0.823 nan 8.210 nan 0.000 0.413 917 Q N -1.196 118.612 119.800 0.015 0.000 2.702 917 Q HA 0.395 4.735 4.340 -0.000 0.000 0.289 917 Q C -2.964 173.046 176.000 0.016 0.000 0.923 917 Q CA -1.707 54.106 55.803 0.016 0.000 0.787 917 Q CB 1.104 29.847 28.738 0.009 0.000 1.476 917 Q HN -0.219 nan 8.270 nan 0.000 0.402 918 P HA 0.010 nan 4.420 nan 0.000 0.261 918 P C 0.644 177.930 177.300 -0.024 0.000 1.165 918 P CA 2.464 65.566 63.100 0.003 0.000 0.759 918 P CB 0.173 31.869 31.700 -0.007 0.000 0.772 919 G N 1.359 110.136 108.800 -0.038 0.000 2.179 919 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.260 919 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.260 919 G C -0.049 174.841 174.900 -0.017 0.000 0.977 919 G CA -0.001 45.004 45.100 -0.159 0.000 0.641 919 G HN 0.552 nan 8.290 nan 0.000 0.533 920 V N 1.391 121.368 119.914 0.104 0.000 2.443 920 V HA 0.667 4.787 4.120 -0.000 0.000 0.293 920 V C 0.221 176.367 176.094 0.086 0.000 1.021 920 V CA -0.708 61.666 62.300 0.123 0.000 0.848 920 V CB 1.734 33.581 31.823 0.041 0.000 0.998 920 V HN 0.294 nan 8.190 nan 0.000 0.424 921 L N 5.020 126.285 121.223 0.070 0.000 2.334 921 L HA 0.705 5.044 4.340 -0.000 0.000 0.276 921 L C 0.005 176.809 176.870 -0.109 0.000 1.014 921 L CA -0.551 54.211 54.840 -0.131 0.000 0.815 921 L CB 2.009 43.835 42.059 -0.389 0.000 1.268 921 L HN 0.582 nan 8.230 nan 0.000 0.428 922 R N 2.408 122.820 120.500 -0.146 0.000 2.599 922 R HA 0.773 5.112 4.340 -0.000 0.000 0.295 922 R C -1.258 174.861 176.300 -0.303 0.000 0.963 922 R CA -0.359 55.621 56.100 -0.199 0.000 0.883 922 R CB 1.822 32.010 30.300 -0.186 0.000 1.171 922 R HN 0.899 nan 8.270 nan 0.000 0.450 923 C N 1.457 120.518 119.300 -0.398 0.000 3.318 923 C HA 0.646 5.106 4.460 -0.000 0.000 0.322 923 C C -1.845 172.783 174.990 -0.604 0.000 1.398 923 C CA -1.124 57.630 59.018 -0.438 0.000 1.339 923 C CB 1.005 28.663 27.740 -0.137 0.000 1.668 923 C HN 0.778 nan 8.230 nan 0.000 0.462 924 Y N 1.502 121.780 120.300 -0.036 0.000 2.328 924 Y HA 0.538 5.087 4.550 -0.000 0.000 0.333 924 Y C 1.252 177.035 175.900 -0.196 0.000 0.958 924 Y CA -0.750 57.299 58.100 -0.084 0.000 1.167 924 Y CB 0.877 39.302 38.460 -0.057 0.000 1.151 924 Y HN 1.126 nan 8.280 nan 0.000 0.470 925 C N 4.864 124.017 119.300 -0.244 0.000 2.679 925 C HA 0.455 4.915 4.460 -0.000 0.000 0.417 925 C C -1.838 172.926 174.990 -0.375 0.000 1.302 925 C CA -1.327 57.235 59.018 -0.760 0.000 1.973 925 C CB 0.256 27.397 27.740 -0.998 0.000 2.715 925 C HN 0.611 nan 8.230 nan 0.000 0.628 926 P HA 0.390 nan 4.420 nan 0.000 0.276 926 P C -0.262 177.049 177.300 0.019 0.000 1.261 926 P CA 0.077 63.106 63.100 -0.118 0.000 0.800 926 P CB 0.786 32.433 31.700 -0.089 0.000 1.066 927 A N 0.860 123.692 122.820 0.020 0.000 2.366 927 A HA 0.411 4.731 4.320 -0.000 0.000 0.249 927 A C 0.100 177.632 177.584 -0.085 0.000 1.084 927 A CA 0.382 52.437 52.037 0.029 0.000 0.794 927 A CB -0.202 18.803 19.000 0.009 0.000 1.034 927 A HN 0.826 nan 8.150 nan 0.000 0.491 928 H N 0.096 118.936 119.070 -0.383 0.000 3.060 928 H HA 0.147 4.702 4.556 -0.000 0.000 0.330 928 H C -1.569 173.518 175.328 -0.402 0.000 1.305 928 H CA -0.657 55.053 56.048 -0.563 0.000 1.209 928 H CB 1.351 30.424 29.762 -1.149 0.000 1.913 928 H HN 0.762 nan 8.280 nan 0.000 0.534 929 D N 1.732 121.920 120.400 -0.354 0.000 2.382 929 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 929 D C 0.186 176.600 176.300 0.191 0.000 1.146 929 D CA 0.238 54.200 54.000 -0.064 0.000 0.897 929 D CB 0.814 41.533 40.800 -0.134 0.000 1.197 929 D HN 0.364 nan 8.370 nan 0.000 0.432 930 T N 0.651 115.311 114.554 0.178 0.000 2.946 930 T HA 0.427 4.777 4.350 -0.000 0.000 0.312 930 T C 0.652 175.494 174.700 0.237 0.000 1.066 930 T CA 0.520 62.763 62.100 0.239 0.000 1.138 930 T CB 0.518 69.489 68.868 0.171 0.000 1.014 930 T HN 0.668 nan 8.240 nan 0.000 0.544 931 G N 1.242 110.197 108.800 0.258 0.000 2.351 931 G HA2 0.168 4.127 3.960 -0.000 0.000 0.353 931 G HA3 0.168 4.127 3.960 -0.000 0.000 0.353 931 G C -1.505 173.525 174.900 0.216 0.000 1.358 931 G CA -1.229 43.993 45.100 0.204 0.000 0.995 931 G HN 0.733 nan 8.290 nan 0.000 0.611 932 L N 0.284 121.600 121.223 0.155 0.000 2.350 932 L HA 0.721 5.061 4.340 -0.000 0.000 0.275 932 L C 0.910 177.865 176.870 0.142 0.000 1.099 932 L CA -0.866 54.059 54.840 0.142 0.000 0.808 932 L CB 1.184 43.302 42.059 0.099 0.000 1.149 932 L HN 0.951 nan 8.230 nan 0.000 0.442 933 V N -1.049 118.966 119.914 0.167 0.000 3.160 933 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 933 V C -0.120 176.046 176.094 0.121 0.000 1.181 933 V CA -0.785 61.591 62.300 0.128 0.000 1.047 933 V CB 1.841 33.724 31.823 0.101 0.000 1.068 933 V HN 0.789 nan 8.190 nan 0.000 0.441 934 T N 1.029 115.619 114.554 0.059 0.000 2.909 934 T HA 0.731 5.080 4.350 -0.000 0.000 0.289 934 T C -0.678 173.956 174.700 -0.110 0.000 1.005 934 T CA -0.414 61.681 62.100 -0.008 0.000 1.084 934 T CB 1.405 70.263 68.868 -0.018 0.000 0.975 934 T HN 1.249 nan 8.240 nan 0.000 0.509 935 L N 1.966 123.051 121.223 -0.230 0.000 2.376 935 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 935 L C -0.833 175.797 176.870 -0.400 0.000 0.987 935 L CA -0.329 54.206 54.840 -0.508 0.000 0.828 935 L CB 1.702 43.353 42.059 -0.681 0.000 1.249 935 L HN 0.890 nan 8.230 nan 0.000 0.409 936 Q N 3.085 122.655 119.800 -0.383 0.000 2.421 936 Q HA 0.720 5.059 4.340 -0.000 0.000 0.280 936 Q C -1.489 174.340 176.000 -0.285 0.000 1.085 936 Q CA -1.014 54.634 55.803 -0.258 0.000 0.807 936 Q CB 3.057 31.703 28.738 -0.154 0.000 1.405 936 Q HN 0.480 nan 8.270 nan 0.000 0.419 937 V N 0.919 120.678 119.914 -0.258 0.000 2.472 937 V HA 0.864 4.984 4.120 -0.000 0.000 0.290 937 V C -0.572 175.416 176.094 -0.178 0.000 1.037 937 V CA -0.406 61.693 62.300 -0.336 0.000 0.908 937 V CB 1.330 32.726 31.823 -0.713 0.000 0.985 937 V HN 0.858 nan 8.190 nan 0.000 0.454 938 A N 4.019 126.779 122.820 -0.099 0.000 2.469 938 A HA 0.922 5.241 4.320 -0.000 0.000 0.299 938 A C -1.605 176.031 177.584 0.085 0.000 1.098 938 A CA -0.477 51.556 52.037 -0.007 0.000 0.737 938 A CB 1.782 20.762 19.000 -0.034 0.000 1.312 938 A HN 0.726 nan 8.150 nan 0.000 0.414 939 F N 1.041 120.914 119.950 -0.127 0.000 2.536 939 F HA 0.448 4.974 4.527 -0.000 0.000 0.322 939 F C 0.421 176.117 175.800 -0.174 0.000 1.144 939 F CA -0.423 57.424 58.000 -0.255 0.000 0.924 939 F CB 1.200 39.989 39.000 -0.351 0.000 1.181 939 F HN 0.870 nan 8.300 nan 0.000 0.438 940 N N 4.467 122.738 118.700 -0.714 0.000 2.747 940 N HA -0.319 4.421 4.740 -0.000 0.000 0.249 940 N C -0.041 175.334 175.510 -0.224 0.000 1.107 940 N CA 0.865 53.625 53.050 -0.484 0.000 0.707 940 N CB -1.193 37.031 38.487 -0.439 0.000 1.054 940 N HN 0.917 nan 8.380 nan 0.000 0.555 941 N N -1.753 116.843 118.700 -0.173 0.000 2.828 941 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 941 N C -1.026 174.449 175.510 -0.057 0.000 1.044 941 N CA 1.099 54.093 53.050 -0.094 0.000 0.851 941 N CB -0.456 37.981 38.487 -0.084 0.000 1.136 941 N HN 0.538 nan 8.380 nan 0.000 0.572 942 Q N 0.573 120.346 119.800 -0.044 0.000 2.322 942 Q HA 0.486 4.826 4.340 -0.000 0.000 0.265 942 Q C -0.195 175.811 176.000 0.011 0.000 0.985 942 Q CA -0.659 55.138 55.803 -0.010 0.000 0.849 942 Q CB 1.800 30.540 28.738 0.004 0.000 1.274 942 Q HN 0.241 nan 8.270 nan 0.000 0.449 943 I N 4.271 124.843 120.570 0.002 0.000 2.741 943 I HA -0.122 4.047 4.170 -0.000 0.000 0.288 943 I C 1.107 177.242 176.117 0.031 0.000 1.192 943 I CA 0.800 62.101 61.300 0.001 0.000 1.426 943 I CB 0.257 38.251 38.000 -0.010 0.000 1.367 943 I HN 0.713 nan 8.210 nan 0.000 0.563 944 I N 2.232 122.829 120.570 0.046 0.000 4.147 944 I HA 0.274 4.444 4.170 -0.000 0.000 0.329 944 I C 0.458 176.659 176.117 0.140 0.000 1.424 944 I CA -0.227 61.132 61.300 0.098 0.000 1.127 944 I CB 0.199 38.288 38.000 0.148 0.000 1.128 944 I HN 0.534 nan 8.210 nan 0.000 0.417 945 S N 0.789 116.545 115.700 0.094 0.000 2.740 945 S HA 0.527 4.997 4.470 -0.000 0.000 0.300 945 S C -0.297 174.339 174.600 0.061 0.000 1.147 945 S CA -0.862 57.421 58.200 0.138 0.000 0.871 945 S CB 1.347 64.662 63.200 0.192 0.000 1.173 945 S HN 0.401 nan 8.310 nan 0.000 0.510 946 N N 0.603 119.339 118.700 0.060 0.000 2.364 946 N HA 0.318 5.058 4.740 -0.000 0.000 0.264 946 N C -0.727 174.772 175.510 -0.018 0.000 1.263 946 N CA -0.459 52.604 53.050 0.022 0.000 0.959 946 N CB 0.039 38.543 38.487 0.028 0.000 1.204 946 N HN 0.556 nan 8.380 nan 0.000 0.550 947 S N -0.742 114.941 115.700 -0.028 0.000 2.489 947 S HA 0.539 5.009 4.470 -0.000 0.000 0.291 947 S C -0.046 174.515 174.600 -0.065 0.000 1.151 947 S CA -0.856 57.307 58.200 -0.062 0.000 1.082 947 S CB 0.928 64.106 63.200 -0.038 0.000 1.019 947 S HN 0.564 nan 8.310 nan 0.000 0.492 948 V N 0.584 120.416 119.914 -0.135 0.000 2.914 948 V HA 0.747 4.866 4.120 -0.000 0.000 0.314 948 V C -0.005 176.055 176.094 -0.057 0.000 1.084 948 V CA -1.014 61.216 62.300 -0.116 0.000 0.963 948 V CB 1.568 33.183 31.823 -0.346 0.000 1.025 948 V HN 0.580 nan 8.190 nan 0.000 0.432 949 V N 4.409 124.380 119.914 0.096 0.000 2.572 949 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 949 V C -0.691 175.567 176.094 0.274 0.000 1.039 949 V CA 0.198 62.589 62.300 0.151 0.000 1.055 949 V CB 0.655 32.559 31.823 0.136 0.000 0.969 949 V HN 0.874 nan 8.190 nan 0.000 0.482 950 F N 5.736 125.736 119.950 0.083 0.000 2.547 950 F HA 0.572 5.098 4.527 -0.001 0.000 0.316 950 F C -0.285 175.575 175.800 0.101 0.000 1.121 950 F CA -0.576 57.495 58.000 0.118 0.000 0.911 950 F CB 1.723 40.764 39.000 0.069 0.000 1.179 950 F HN 0.625 nan 8.300 nan 0.000 0.443 951 E N 4.753 124.676 120.200 -0.462 0.000 2.199 951 E HA 0.307 4.656 4.350 -0.000 0.000 0.269 951 E C -1.978 174.458 176.600 -0.272 0.000 0.899 951 E CA -0.724 55.559 56.400 -0.196 0.000 0.772 951 E CB 1.219 30.869 29.700 -0.084 0.000 1.155 951 E HN 0.655 nan 8.360 nan 0.000 0.408 952 Y N 3.172 123.509 120.300 0.063 0.000 2.385 952 Y HA 0.278 4.828 4.550 -0.000 0.000 0.341 952 Y C -0.015 175.981 175.900 0.159 0.000 0.965 952 Y CA -0.615 57.580 58.100 0.158 0.000 1.180 952 Y CB 1.175 39.772 38.460 0.229 0.000 1.139 952 Y HN 0.244 nan 8.280 nan 0.000 0.502 953 K N 1.933 122.501 120.400 0.279 0.000 2.205 953 K HA 0.227 4.547 4.320 -0.000 0.000 0.279 953 K C 1.033 177.837 176.600 0.339 0.000 1.027 953 K CA -0.257 56.154 56.287 0.207 0.000 0.932 953 K CB 1.413 33.920 32.500 0.011 0.000 1.032 953 K HN 0.657 nan 8.250 nan 0.000 0.466 954 S N 1.761 117.594 115.700 0.222 0.000 2.412 954 S HA -0.250 4.219 4.470 -0.000 0.000 0.246 954 S C 1.126 175.852 174.600 0.209 0.000 1.073 954 S CA 1.594 59.905 58.200 0.186 0.000 1.186 954 S CB -0.669 62.593 63.200 0.103 0.000 1.084 954 S HN 1.068 nan 8.310 nan 0.000 0.434 955 G N 0.000 108.924 108.800 0.207 0.000 5.446 955 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 955 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 955 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 955 G HN 0.000 nan 8.290 nan 0.000 0.925