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_A DATA FIRST_RESID 869 DATA SEQUENCE SSGXVTDYSP EWSYPEGGVK VLITGPWQEA SNNYSCLFDQ ISVPASLIQP DATA SEQUENCE GVLRCYCPAH DTGLVTLQVA FNNQIISNSV VFEYKSG 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 869 S HA 0.000 nan 4.470 nan 0.000 0.327 869 S C 0.000 174.709 174.600 0.182 0.000 1.055 869 S CA 0.000 58.254 58.200 0.090 0.000 1.107 869 S CB 0.000 63.263 63.200 0.105 0.000 0.593 870 S N 1.185 116.943 115.700 0.097 0.000 2.562 870 S HA 0.788 5.258 4.470 -0.000 0.000 0.275 870 S C 0.277 174.920 174.600 0.071 0.000 1.281 870 S CA 0.662 58.938 58.200 0.127 0.000 1.045 870 S CB 1.091 64.335 63.200 0.073 0.000 0.962 870 S HN 0.901 nan 8.310 nan 0.000 0.503 874 T N -1.024 113.537 114.554 0.013 0.000 3.009 874 T HA 0.214 4.564 4.350 -0.000 0.000 0.258 874 T C 0.354 175.106 174.700 0.086 0.000 1.063 874 T CA 1.182 63.289 62.100 0.011 0.000 1.139 874 T CB 0.553 69.384 68.868 -0.061 0.000 0.890 874 T HN 0.638 nan 8.240 nan 0.000 0.471 875 D N -0.381 120.117 120.400 0.163 0.000 2.755 875 D HA 0.404 5.044 4.640 -0.000 0.000 0.277 875 D C -2.114 174.403 176.300 0.362 0.000 1.261 875 D CA -0.681 53.441 54.000 0.205 0.000 0.759 875 D CB 1.970 42.810 40.800 0.067 0.000 1.279 875 D HN 0.308 nan 8.370 nan 0.000 0.420 876 Y N -1.469 118.866 120.300 0.060 0.000 2.565 876 Y HA 0.688 5.238 4.550 -0.000 0.000 0.330 876 Y C -1.310 174.632 175.900 0.070 0.000 1.150 876 Y CA -0.928 57.214 58.100 0.070 0.000 1.055 876 Y CB 1.237 39.747 38.460 0.084 0.000 1.337 876 Y HN 0.179 nan 8.280 nan 0.000 0.457 877 S N 3.531 119.312 115.700 0.135 0.000 2.562 877 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 877 S C -3.173 171.460 174.600 0.055 0.000 1.160 877 S CA -1.128 57.090 58.200 0.030 0.000 0.933 877 S CB 1.884 65.077 63.200 -0.011 0.000 1.100 877 S HN 0.666 nan 8.310 nan 0.000 0.468 878 P HA 0.322 nan 4.420 nan 0.000 0.279 878 P C -0.147 177.169 177.300 0.028 0.000 1.282 878 P CA -0.282 62.764 63.100 -0.091 0.000 0.788 878 P CB 0.443 31.921 31.700 -0.370 0.000 1.139 879 E N -0.758 119.411 120.200 -0.050 0.000 2.474 879 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 879 E C 0.153 176.516 176.600 -0.394 0.000 1.039 879 E CA -0.251 56.142 56.400 -0.012 0.000 0.881 879 E CB -0.159 29.503 29.700 -0.064 0.000 0.970 879 E HN 0.512 nan 8.360 nan 0.000 0.486 880 W N -0.097 120.776 121.300 -0.712 0.000 3.025 880 W HA 0.690 5.350 4.660 0.000 0.000 0.343 880 W C -1.512 174.582 176.519 -0.708 0.000 1.246 880 W CA -1.136 55.596 57.345 -1.023 0.000 1.178 880 W CB 0.983 30.101 29.460 -0.571 0.000 1.463 880 W HN -0.137 nan 8.180 nan 0.000 0.578 881 S N -0.090 115.303 115.700 -0.511 0.000 2.588 881 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 881 S C -1.795 172.832 174.600 0.045 0.000 1.157 881 S CA -0.362 57.597 58.200 -0.402 0.000 0.824 881 S CB 1.107 64.199 63.200 -0.180 0.000 1.126 881 S HN 0.332 nan 8.310 nan 0.000 0.464 882 Y N 1.723 122.185 120.300 0.269 0.000 2.295 882 Y HA 0.345 4.895 4.550 -0.000 0.000 0.331 882 Y C -1.407 174.722 175.900 0.382 0.000 1.311 882 Y CA -1.474 56.827 58.100 0.335 0.000 1.430 882 Y CB -0.087 38.525 38.460 0.253 0.000 1.339 882 Y HN 0.489 nan 8.280 nan 0.000 0.552 883 P HA -0.210 nan 4.420 nan 0.000 0.217 883 P C 1.076 178.524 177.300 0.246 0.000 1.148 883 P CA 2.044 65.355 63.100 0.351 0.000 0.828 883 P CB 0.171 32.001 31.700 0.218 0.000 0.783 884 E N -0.145 120.192 120.200 0.229 0.000 2.409 884 E HA -0.025 4.325 4.350 -0.000 0.000 0.198 884 E C 1.263 177.957 176.600 0.156 0.000 1.024 884 E CA 1.063 57.552 56.400 0.148 0.000 0.861 884 E CB -1.041 28.729 29.700 0.116 0.000 0.788 884 E HN 0.170 nan 8.360 nan 0.000 0.521 885 G N 1.080 110.031 108.800 0.252 0.000 2.569 885 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.259 885 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.259 885 G C 0.807 175.773 174.900 0.110 0.000 1.263 885 G CA 1.011 46.242 45.100 0.218 0.000 0.928 885 G HN 1.206 nan 8.290 nan 0.000 0.572 886 G N -2.902 105.931 108.800 0.055 0.000 2.198 886 G HA2 0.167 4.127 3.960 -0.000 0.000 0.257 886 G HA3 0.167 4.127 3.960 -0.000 0.000 0.257 886 G C 0.154 175.081 174.900 0.046 0.000 1.042 886 G CA 0.899 46.020 45.100 0.036 0.000 0.791 886 G HN 1.884 nan 8.290 nan 0.000 0.502 887 V N 0.260 120.203 119.914 0.049 0.000 2.495 887 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 887 V C 0.745 176.897 176.094 0.098 0.000 1.031 887 V CA -1.032 61.288 62.300 0.033 0.000 0.871 887 V CB 1.883 33.660 31.823 -0.077 0.000 0.988 887 V HN 0.455 nan 8.190 nan 0.000 0.432 888 K N 3.341 123.839 120.400 0.163 0.000 2.401 888 K HA 0.446 4.766 4.320 -0.000 0.000 0.278 888 K C -1.121 175.482 176.600 0.005 0.000 1.018 888 K CA -0.093 56.268 56.287 0.123 0.000 0.981 888 K CB 0.863 33.461 32.500 0.162 0.000 0.933 888 K HN 0.499 nan 8.250 nan 0.000 0.477 889 V N 6.187 126.073 119.914 -0.046 0.000 2.588 889 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 889 V C -0.348 175.740 176.094 -0.011 0.000 1.042 889 V CA -0.917 61.397 62.300 0.023 0.000 0.877 889 V CB 1.604 33.479 31.823 0.087 0.000 0.996 889 V HN 0.708 nan 8.190 nan 0.000 0.425 890 L N 5.601 126.845 121.223 0.035 0.000 2.309 890 L HA 0.650 4.990 4.340 -0.000 0.000 0.282 890 L C -0.755 176.176 176.870 0.101 0.000 1.036 890 L CA -0.441 54.418 54.840 0.032 0.000 0.806 890 L CB 1.702 43.781 42.059 0.034 0.000 1.220 890 L HN 0.485 nan 8.230 nan 0.000 0.429 891 I N 2.097 122.726 120.570 0.098 0.000 2.478 891 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 891 I C -0.015 176.315 176.117 0.355 0.000 1.042 891 I CA -0.405 61.009 61.300 0.189 0.000 1.067 891 I CB 2.342 40.373 38.000 0.052 0.000 1.233 891 I HN 0.579 nan 8.210 nan 0.000 0.431 892 T N 1.793 116.537 114.554 0.317 0.000 2.925 892 T HA 0.946 5.296 4.350 -0.000 0.000 0.285 892 T C 0.003 174.687 174.700 -0.027 0.000 1.021 892 T CA -0.573 61.647 62.100 0.201 0.000 1.042 892 T CB 2.381 71.280 68.868 0.051 0.000 1.037 892 T HN 0.946 nan 8.240 nan 0.000 0.481 893 G N 1.055 109.463 108.800 -0.653 0.000 2.356 893 G HA2 0.481 4.441 3.960 -0.000 0.000 0.281 893 G HA3 0.481 4.441 3.960 -0.000 0.000 0.281 893 G C -2.768 171.337 174.900 -1.326 0.000 1.246 893 G CA -0.611 43.765 45.100 -1.206 0.000 0.889 893 G HN 0.555 nan 8.290 nan 0.000 0.486 894 P HA 0.180 nan 4.420 nan 0.000 0.249 894 P C -0.475 176.597 177.300 -0.381 0.000 1.544 894 P CA -0.358 62.373 63.100 -0.615 0.000 0.932 894 P CB -0.533 30.946 31.700 -0.368 0.000 1.524 895 W N 0.815 122.075 121.300 -0.067 0.000 2.308 895 W HA 0.241 4.901 4.660 -0.000 0.000 0.324 895 W C 1.147 177.636 176.519 -0.049 0.000 1.387 895 W CA -0.719 56.581 57.345 -0.075 0.000 1.250 895 W CB 0.092 29.370 29.460 -0.304 0.000 1.257 895 W HN 0.020 nan 8.180 nan 0.000 0.554 896 Q N 0.907 120.832 119.800 0.209 0.000 2.279 896 Q HA 0.007 4.347 4.340 -0.000 0.000 0.261 896 Q C 0.519 176.605 176.000 0.143 0.000 0.796 896 Q CA 0.187 56.060 55.803 0.115 0.000 0.971 896 Q CB -0.084 28.675 28.738 0.036 0.000 1.179 896 Q HN 0.535 nan 8.270 nan 0.000 0.505 897 E N 1.402 121.689 120.200 0.147 0.000 2.641 897 E HA -0.074 4.275 4.350 -0.000 0.000 0.272 897 E C 0.648 177.369 176.600 0.201 0.000 0.990 897 E CA 0.655 57.077 56.400 0.037 0.000 0.971 897 E CB 0.569 30.015 29.700 -0.424 0.000 0.967 897 E HN 0.254 nan 8.360 nan 0.000 0.464 898 A N 2.895 125.798 122.820 0.138 0.000 1.997 898 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 898 A C 1.283 178.980 177.584 0.188 0.000 1.178 898 A CA 0.403 52.533 52.037 0.154 0.000 0.698 898 A CB 0.204 19.261 19.000 0.095 0.000 0.842 898 A HN 0.448 nan 8.150 nan 0.000 0.458 899 S N 0.806 116.628 115.700 0.203 0.000 2.552 899 S HA -0.054 4.416 4.470 -0.000 0.000 0.289 899 S C 0.526 175.236 174.600 0.184 0.000 1.304 899 S CA -0.294 58.018 58.200 0.187 0.000 1.063 899 S CB -0.278 63.063 63.200 0.235 0.000 0.848 899 S HN 0.542 nan 8.310 nan 0.000 0.499 900 N N 3.902 122.653 118.700 0.086 0.000 3.111 900 N HA 0.113 4.853 4.740 -0.000 0.000 0.302 900 N C -0.232 175.247 175.510 -0.052 0.000 1.317 900 N CA -0.136 52.957 53.050 0.073 0.000 1.151 900 N CB -0.521 37.995 38.487 0.049 0.000 1.456 900 N HN 0.584 nan 8.380 nan 0.000 0.547 901 N N 0.100 118.666 118.700 -0.223 0.000 2.351 901 N HA 0.085 4.825 4.740 -0.000 0.000 0.254 901 N C -1.224 173.981 175.510 -0.509 0.000 1.241 901 N CA -0.406 52.347 53.050 -0.495 0.000 0.883 901 N CB 0.453 38.409 38.487 -0.885 0.000 1.202 901 N HN 0.219 nan 8.380 nan 0.000 0.512 902 Y N 1.305 121.543 120.300 -0.102 0.000 2.301 902 Y HA 0.418 4.968 4.550 -0.000 0.000 0.328 902 Y C 1.012 176.846 175.900 -0.110 0.000 1.242 902 Y CA -0.430 57.648 58.100 -0.037 0.000 1.323 902 Y CB 1.065 39.518 38.460 -0.011 0.000 1.266 902 Y HN -0.019 nan 8.280 nan 0.000 0.527 903 S N 0.220 115.953 115.700 0.055 0.000 2.596 903 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 903 S C -1.665 172.889 174.600 -0.078 0.000 1.155 903 S CA -0.970 57.217 58.200 -0.020 0.000 0.827 903 S CB 1.192 64.371 63.200 -0.035 0.000 1.130 903 S HN 0.605 nan 8.310 nan 0.000 0.467 904 C N 1.621 120.878 119.300 -0.071 0.000 2.498 904 C HA 0.702 5.162 4.460 -0.000 0.000 0.316 904 C C -0.664 174.276 174.990 -0.083 0.000 1.209 904 C CA -0.748 58.175 59.018 -0.158 0.000 1.518 904 C CB 0.547 28.180 27.740 -0.179 0.000 2.147 904 C HN 0.816 nan 8.230 nan 0.000 0.483 905 L N 2.845 123.946 121.223 -0.203 0.000 2.305 905 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 905 L C -1.113 175.631 176.870 -0.211 0.000 1.013 905 L CA -0.176 54.613 54.840 -0.085 0.000 0.819 905 L CB 0.748 42.766 42.059 -0.069 0.000 1.227 905 L HN 0.516 nan 8.230 nan 0.000 0.417 906 F N 1.824 121.737 119.950 -0.062 0.000 2.361 906 F HA 0.213 4.740 4.527 -0.000 0.000 0.364 906 F C 0.662 176.469 175.800 0.011 0.000 1.117 906 F CA -0.671 57.303 58.000 -0.042 0.000 1.071 906 F CB 0.896 39.887 39.000 -0.016 0.000 1.188 906 F HN 0.568 nan 8.300 nan 0.000 0.464 907 D N 3.038 123.510 120.400 0.120 0.000 2.689 907 D HA -0.252 4.388 4.640 -0.000 0.000 0.237 907 D C 0.724 177.098 176.300 0.123 0.000 1.148 907 D CA 1.101 55.170 54.000 0.115 0.000 0.656 907 D CB -0.385 40.500 40.800 0.142 0.000 1.050 907 D HN 0.689 nan 8.370 nan 0.000 0.426 908 Q N -2.486 117.359 119.800 0.075 0.000 2.324 908 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 908 Q C 0.412 176.458 176.000 0.078 0.000 0.645 908 Q CA 1.519 57.358 55.803 0.059 0.000 1.377 908 Q CB -1.926 26.843 28.738 0.051 0.000 1.486 908 Q HN 0.741 nan 8.270 nan 0.000 0.796 909 I N 1.436 122.083 120.570 0.129 0.000 2.337 909 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 909 I C 0.791 176.990 176.117 0.137 0.000 1.046 909 I CA -0.089 61.286 61.300 0.124 0.000 1.324 909 I CB 1.318 39.407 38.000 0.148 0.000 1.409 909 I HN -0.052 nan 8.210 nan 0.000 0.494 910 S N 6.441 122.190 115.700 0.082 0.000 2.562 910 S HA 0.637 5.107 4.470 -0.000 0.000 0.275 910 S C -0.426 174.217 174.600 0.071 0.000 1.281 910 S CA -0.607 57.636 58.200 0.071 0.000 1.045 910 S CB 0.884 64.099 63.200 0.025 0.000 0.962 910 S HN 0.440 nan 8.310 nan 0.000 0.503 911 V N 2.760 122.725 119.914 0.085 0.000 2.925 911 V HA 0.786 4.906 4.120 -0.000 0.000 0.311 911 V C -2.769 173.350 176.094 0.041 0.000 1.104 911 V CA -2.504 59.836 62.300 0.065 0.000 0.954 911 V CB 1.598 33.466 31.823 0.074 0.000 1.022 911 V HN 0.753 nan 8.190 nan 0.000 0.427 912 P HA 0.518 nan 4.420 nan 0.000 0.272 912 P C -0.567 176.730 177.300 -0.005 0.000 1.230 912 P CA 0.108 63.217 63.100 0.015 0.000 0.788 912 P CB 1.467 33.182 31.700 0.025 0.000 0.949 913 A N 1.392 124.206 122.820 -0.010 0.000 2.454 913 A HA 0.652 4.972 4.320 -0.000 0.000 0.302 913 A C -0.599 176.973 177.584 -0.020 0.000 1.079 913 A CA -0.525 51.476 52.037 -0.060 0.000 0.731 913 A CB 1.230 20.165 19.000 -0.109 0.000 1.299 913 A HN 0.415 nan 8.150 nan 0.000 0.413 914 S N 0.409 116.068 115.700 -0.068 0.000 2.482 914 S HA 0.489 4.959 4.470 -0.000 0.000 0.303 914 S C -0.748 173.816 174.600 -0.061 0.000 1.091 914 S CA -0.432 57.756 58.200 -0.020 0.000 1.057 914 S CB 1.329 64.522 63.200 -0.012 0.000 1.031 914 S HN 0.766 nan 8.310 nan 0.000 0.485 915 L N 5.356 126.569 121.223 -0.016 0.000 2.385 915 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 915 L C 0.894 177.765 176.870 0.001 0.000 1.125 915 L CA 0.094 54.905 54.840 -0.049 0.000 0.890 915 L CB -0.394 41.674 42.059 0.016 0.000 1.251 915 L HN 0.654 nan 8.230 nan 0.000 0.445 916 I N 2.906 123.469 120.570 -0.011 0.000 2.208 916 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 916 I C 0.996 177.123 176.117 0.017 0.000 1.097 916 I CA 1.178 62.481 61.300 0.005 0.000 1.363 916 I CB -1.060 36.940 38.000 0.000 0.000 1.051 916 I HN 0.842 nan 8.210 nan 0.000 0.413 917 Q N -1.332 118.480 119.800 0.020 0.000 2.756 917 Q HA 0.381 4.721 4.340 -0.000 0.000 0.295 917 Q C -2.968 173.048 176.000 0.027 0.000 0.903 917 Q CA -1.665 54.153 55.803 0.023 0.000 0.768 917 Q CB 1.035 29.783 28.738 0.016 0.000 1.472 917 Q HN -0.218 nan 8.270 nan 0.000 0.416 918 P HA 0.033 nan 4.420 nan 0.000 0.260 918 P C 0.607 177.903 177.300 -0.007 0.000 1.172 918 P CA 2.426 65.536 63.100 0.017 0.000 0.760 918 P CB 0.155 31.857 31.700 0.003 0.000 0.773 919 G N 1.498 110.292 108.800 -0.010 0.000 2.179 919 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 919 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 919 G C -0.066 174.852 174.900 0.030 0.000 0.977 919 G CA -0.075 44.950 45.100 -0.125 0.000 0.641 919 G HN 0.545 nan 8.290 nan 0.000 0.533 920 V N 1.445 121.449 119.914 0.149 0.000 2.443 920 V HA 0.648 4.768 4.120 -0.000 0.000 0.293 920 V C 0.249 176.399 176.094 0.093 0.000 1.021 920 V CA -0.710 61.680 62.300 0.150 0.000 0.848 920 V CB 1.708 33.565 31.823 0.056 0.000 0.998 920 V HN 0.296 nan 8.190 nan 0.000 0.424 921 L N 4.973 126.230 121.223 0.056 0.000 2.325 921 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 921 L C 0.053 176.847 176.870 -0.127 0.000 1.023 921 L CA -0.555 54.184 54.840 -0.167 0.000 0.811 921 L CB 1.920 43.701 42.059 -0.462 0.000 1.249 921 L HN 0.579 nan 8.230 nan 0.000 0.431 922 R N 2.364 122.767 120.500 -0.162 0.000 2.599 922 R HA 0.746 5.086 4.340 -0.000 0.000 0.295 922 R C -1.291 174.824 176.300 -0.309 0.000 0.963 922 R CA -0.372 55.603 56.100 -0.208 0.000 0.883 922 R CB 1.799 31.980 30.300 -0.197 0.000 1.171 922 R HN 0.902 nan 8.270 nan 0.000 0.450 923 C N 1.476 120.545 119.300 -0.385 0.000 3.291 923 C HA 0.658 5.118 4.460 -0.000 0.000 0.316 923 C C -1.760 172.887 174.990 -0.572 0.000 1.391 923 C CA -1.132 57.634 59.018 -0.420 0.000 1.394 923 C CB 1.022 28.686 27.740 -0.127 0.000 1.744 923 C HN 0.777 nan 8.230 nan 0.000 0.461 924 Y N 1.440 121.720 120.300 -0.033 0.000 2.328 924 Y HA 0.534 5.084 4.550 -0.000 0.000 0.333 924 Y C 1.287 177.078 175.900 -0.181 0.000 0.958 924 Y CA -0.720 57.333 58.100 -0.078 0.000 1.167 924 Y CB 0.817 39.245 38.460 -0.053 0.000 1.151 924 Y HN 1.123 nan 8.280 nan 0.000 0.470 925 C N 4.790 123.957 119.300 -0.222 0.000 2.703 925 C HA 0.466 4.926 4.460 -0.000 0.000 0.411 925 C C -1.882 172.900 174.990 -0.346 0.000 1.290 925 C CA -1.261 57.333 59.018 -0.707 0.000 2.054 925 C CB 0.287 27.448 27.740 -0.965 0.000 2.732 925 C HN 0.612 nan 8.230 nan 0.000 0.650 926 P HA 0.421 nan 4.420 nan 0.000 0.279 926 P C -0.414 176.889 177.300 0.005 0.000 1.276 926 P CA 0.003 63.036 63.100 -0.113 0.000 0.801 926 P CB 0.892 32.543 31.700 -0.082 0.000 1.127 927 A N 0.786 123.610 122.820 0.006 0.000 2.351 927 A HA 0.442 4.762 4.320 -0.000 0.000 0.257 927 A C 0.041 177.552 177.584 -0.122 0.000 1.087 927 A CA 0.343 52.383 52.037 0.006 0.000 0.798 927 A CB -0.204 18.795 19.000 -0.002 0.000 1.033 927 A HN 0.806 nan 8.150 nan 0.000 0.488 928 H N 0.218 119.033 119.070 -0.425 0.000 3.060 928 H HA 0.164 4.720 4.556 -0.000 0.000 0.330 928 H C -1.458 173.625 175.328 -0.409 0.000 1.305 928 H CA -0.654 55.042 56.048 -0.587 0.000 1.209 928 H CB 1.395 30.450 29.762 -1.179 0.000 1.913 928 H HN 0.749 nan 8.280 nan 0.000 0.534 929 D N 1.426 121.636 120.400 -0.317 0.000 2.378 929 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 929 D C 0.540 176.968 176.300 0.214 0.000 1.180 929 D CA 0.272 54.255 54.000 -0.029 0.000 0.895 929 D CB 0.702 41.462 40.800 -0.068 0.000 1.192 929 D HN 0.534 nan 8.370 nan 0.000 0.438 930 T N -1.691 112.981 114.554 0.197 0.000 2.932 930 T HA 0.479 4.829 4.350 -0.000 0.000 0.312 930 T C 0.651 175.498 174.700 0.245 0.000 1.071 930 T CA -0.056 62.198 62.100 0.257 0.000 1.128 930 T CB 0.950 69.926 68.868 0.181 0.000 0.984 930 T HN 0.675 nan 8.240 nan 0.000 0.549 931 G N 1.137 110.091 108.800 0.257 0.000 2.351 931 G HA2 0.280 4.240 3.960 -0.000 0.000 0.353 931 G HA3 0.280 4.240 3.960 -0.000 0.000 0.353 931 G C -1.372 173.656 174.900 0.213 0.000 1.358 931 G CA -1.096 44.125 45.100 0.201 0.000 0.995 931 G HN 0.902 nan 8.290 nan 0.000 0.611 932 L N 0.224 121.539 121.223 0.153 0.000 2.334 932 L HA 0.761 5.101 4.340 -0.000 0.000 0.277 932 L C 0.871 177.828 176.870 0.144 0.000 1.075 932 L CA -1.000 53.924 54.840 0.141 0.000 0.804 932 L CB 1.260 43.378 42.059 0.098 0.000 1.174 932 L HN 0.935 nan 8.230 nan 0.000 0.438 933 V N -1.277 118.739 119.914 0.171 0.000 3.160 933 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 933 V C -0.060 176.106 176.094 0.121 0.000 1.181 933 V CA -0.795 61.581 62.300 0.127 0.000 1.047 933 V CB 1.820 33.689 31.823 0.077 0.000 1.068 933 V HN 0.785 nan 8.190 nan 0.000 0.441 934 T N 1.130 115.719 114.554 0.058 0.000 2.897 934 T HA 0.690 5.040 4.350 -0.000 0.000 0.294 934 T C -0.624 174.011 174.700 -0.108 0.000 1.004 934 T CA -0.339 61.755 62.100 -0.009 0.000 1.106 934 T CB 1.307 70.164 68.868 -0.020 0.000 0.949 934 T HN 1.244 nan 8.240 nan 0.000 0.520 935 L N 2.223 123.308 121.223 -0.229 0.000 2.376 935 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 935 L C -0.810 175.815 176.870 -0.408 0.000 0.987 935 L CA -0.333 54.196 54.840 -0.518 0.000 0.828 935 L CB 1.614 43.280 42.059 -0.655 0.000 1.249 935 L HN 0.875 nan 8.230 nan 0.000 0.409 936 Q N 3.254 122.818 119.800 -0.393 0.000 2.423 936 Q HA 0.720 5.060 4.340 -0.000 0.000 0.278 936 Q C -1.436 174.391 176.000 -0.290 0.000 1.097 936 Q CA -1.064 54.583 55.803 -0.260 0.000 0.809 936 Q CB 3.099 31.744 28.738 -0.155 0.000 1.391 936 Q HN 0.467 nan 8.270 nan 0.000 0.428 937 V N 0.972 120.734 119.914 -0.254 0.000 2.472 937 V HA 0.831 4.951 4.120 -0.000 0.000 0.290 937 V C -0.553 175.444 176.094 -0.161 0.000 1.037 937 V CA -0.410 61.690 62.300 -0.334 0.000 0.908 937 V CB 1.288 32.677 31.823 -0.722 0.000 0.985 937 V HN 0.860 nan 8.190 nan 0.000 0.454 938 A N 4.195 126.961 122.820 -0.091 0.000 2.469 938 A HA 0.921 5.241 4.320 -0.000 0.000 0.299 938 A C -1.545 176.093 177.584 0.089 0.000 1.098 938 A CA -0.493 51.545 52.037 0.002 0.000 0.737 938 A CB 1.724 20.705 19.000 -0.032 0.000 1.312 938 A HN 0.735 nan 8.150 nan 0.000 0.414 939 F N 1.032 120.921 119.950 -0.101 0.000 2.536 939 F HA 0.433 4.960 4.527 -0.000 0.000 0.322 939 F C 0.421 176.130 175.800 -0.153 0.000 1.144 939 F CA -0.334 57.535 58.000 -0.218 0.000 0.924 939 F CB 1.191 40.018 39.000 -0.289 0.000 1.181 939 F HN 0.866 nan 8.300 nan 0.000 0.438 940 N N 4.861 123.177 118.700 -0.640 0.000 2.735 940 N HA -0.361 4.379 4.740 -0.000 0.000 0.248 940 N C 0.433 175.834 175.510 -0.181 0.000 1.083 940 N CA 0.882 53.686 53.050 -0.409 0.000 0.703 940 N CB -0.948 37.334 38.487 -0.342 0.000 1.005 940 N HN 0.886 nan 8.380 nan 0.000 0.550 941 N N -0.766 117.846 118.700 -0.146 0.000 2.828 941 N HA -0.294 4.446 4.740 -0.000 0.000 0.248 941 N C -0.406 175.080 175.510 -0.039 0.000 1.044 941 N CA 1.105 54.109 53.050 -0.077 0.000 0.851 941 N CB -0.356 38.091 38.487 -0.067 0.000 1.136 941 N HN 0.690 nan 8.380 nan 0.000 0.572 942 Q N 1.397 121.186 119.800 -0.018 0.000 2.303 942 Q HA 0.282 4.622 4.340 -0.000 0.000 0.257 942 Q C 0.090 176.108 176.000 0.030 0.000 0.941 942 Q CA -0.676 55.136 55.803 0.015 0.000 0.931 942 Q CB 0.678 29.440 28.738 0.040 0.000 1.215 942 Q HN 0.179 nan 8.270 nan 0.000 0.437 943 I N 6.523 127.102 120.570 0.016 0.000 2.668 943 I HA -0.107 4.063 4.170 -0.000 0.000 0.285 943 I C 1.017 177.161 176.117 0.045 0.000 1.168 943 I CA 0.760 62.068 61.300 0.013 0.000 1.424 943 I CB -0.040 37.961 38.000 0.001 0.000 1.377 943 I HN 0.724 nan 8.210 nan 0.000 0.560 944 I N 2.802 123.411 120.570 0.065 0.000 3.947 944 I HA 0.280 4.450 4.170 -0.000 0.000 0.327 944 I C 0.361 176.581 176.117 0.172 0.000 1.519 944 I CA -0.210 61.161 61.300 0.119 0.000 1.122 944 I CB 0.216 38.318 38.000 0.170 0.000 1.146 944 I HN 0.496 nan 8.210 nan 0.000 0.442 945 S N 0.462 116.235 115.700 0.122 0.000 2.685 945 S HA 0.514 4.984 4.470 -0.000 0.000 0.282 945 S C -0.532 174.111 174.600 0.071 0.000 1.159 945 S CA -0.904 57.394 58.200 0.163 0.000 0.833 945 S CB 1.418 64.767 63.200 0.248 0.000 1.151 945 S HN 0.389 nan 8.310 nan 0.000 0.485 946 N N 0.696 119.435 118.700 0.064 0.000 2.347 946 N HA 0.316 5.056 4.740 -0.000 0.000 0.253 946 N C -0.703 174.799 175.510 -0.014 0.000 1.274 946 N CA -0.418 52.647 53.050 0.024 0.000 0.941 946 N CB 0.186 38.688 38.487 0.026 0.000 1.200 946 N HN 0.566 nan 8.380 nan 0.000 0.514 947 S N -0.649 115.034 115.700 -0.027 0.000 2.489 947 S HA 0.514 4.984 4.470 -0.000 0.000 0.291 947 S C 0.079 174.639 174.600 -0.066 0.000 1.151 947 S CA -0.871 57.290 58.200 -0.065 0.000 1.082 947 S CB 0.940 64.115 63.200 -0.042 0.000 1.019 947 S HN 0.561 nan 8.310 nan 0.000 0.492 948 V N 0.605 120.437 119.914 -0.138 0.000 2.864 948 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 948 V C 0.089 176.145 176.094 -0.063 0.000 1.073 948 V CA -1.028 61.201 62.300 -0.119 0.000 0.956 948 V CB 1.562 33.182 31.823 -0.339 0.000 1.023 948 V HN 0.581 nan 8.190 nan 0.000 0.435 949 V N 3.813 123.781 119.914 0.090 0.000 2.637 949 V HA 0.513 4.633 4.120 -0.000 0.000 0.296 949 V C -0.677 175.586 176.094 0.282 0.000 1.046 949 V CA 0.165 62.557 62.300 0.153 0.000 1.066 949 V CB 0.724 32.634 31.823 0.145 0.000 0.968 949 V HN 0.867 nan 8.190 nan 0.000 0.483 950 F N 5.547 125.551 119.950 0.091 0.000 2.547 950 F HA 0.560 5.087 4.527 0.000 0.000 0.316 950 F C -0.274 175.585 175.800 0.097 0.000 1.121 950 F CA -0.595 57.482 58.000 0.128 0.000 0.911 950 F CB 1.717 40.781 39.000 0.108 0.000 1.179 950 F HN 0.626 nan 8.300 nan 0.000 0.443 951 E N 4.879 124.807 120.200 -0.453 0.000 2.171 951 E HA 0.290 4.640 4.350 -0.000 0.000 0.271 951 E C -1.961 174.449 176.600 -0.316 0.000 0.916 951 E CA -0.699 55.573 56.400 -0.213 0.000 0.774 951 E CB 1.142 30.783 29.700 -0.099 0.000 1.128 951 E HN 0.657 nan 8.360 nan 0.000 0.403 952 Y N 3.325 123.660 120.300 0.059 0.000 2.385 952 Y HA 0.285 4.835 4.550 -0.000 0.000 0.341 952 Y C 0.082 176.068 175.900 0.143 0.000 0.965 952 Y CA -0.526 57.665 58.100 0.151 0.000 1.180 952 Y CB 1.180 39.778 38.460 0.229 0.000 1.139 952 Y HN 0.261 nan 8.280 nan 0.000 0.502 953 K N 1.214 121.765 120.400 0.253 0.000 2.110 953 K HA 0.228 4.548 4.320 -0.000 0.000 0.263 953 K C 1.005 177.788 176.600 0.305 0.000 0.975 953 K CA -0.164 56.227 56.287 0.174 0.000 0.895 953 K CB 1.535 34.014 32.500 -0.035 0.000 1.060 953 K HN 0.717 nan 8.250 nan 0.000 0.448 954 S N 1.632 117.456 115.700 0.207 0.000 2.359 954 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 954 S C 1.245 175.979 174.600 0.224 0.000 1.035 954 S CA 0.459 58.772 58.200 0.189 0.000 1.018 954 S CB -0.913 62.348 63.200 0.102 0.000 0.876 954 S HN 0.989 nan 8.310 nan 0.000 0.448 955 G N 0.000 108.949 108.800 0.248 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 45.211 45.100 0.185 0.000 0.502 955 G HN 0.000 nan 8.290 nan 0.000 0.925