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 1mby_1_B DATA FIRST_RESID 845 DATA SEQUENCE SVFVKNVGWA TQLTSGAVWV QFNDGSQLVM QAGVSSISYT SPDGQTTRYG DATA SEQUENCE ENEKLPEYIK QKLQLLSSIL LMFSN 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 845 S HA 0.000 nan 4.470 nan 0.000 0.000 845 S C 0.000 174.717 174.600 0.194 0.000 0.000 845 S CA 0.000 58.281 58.200 0.134 0.000 0.000 845 S CB 0.000 63.245 63.200 0.075 0.000 0.000 846 V N 5.007 124.973 119.914 0.087 0.000 2.572 846 V HA 0.482 4.603 4.120 0.001 0.000 0.291 846 V C -0.126 176.064 176.094 0.160 0.000 1.039 846 V CA 0.610 62.916 62.300 0.010 0.000 1.055 846 V CB -0.148 31.618 31.823 -0.096 0.000 0.969 846 V HN 0.484 nan 8.190 nan 0.000 0.482 847 F N 2.646 122.667 119.950 0.118 0.000 2.645 847 F HA 0.768 5.296 4.527 0.001 0.000 0.310 847 F C -0.712 175.216 175.800 0.214 0.000 1.102 847 F CA -1.520 56.568 58.000 0.146 0.000 0.952 847 F CB 1.071 40.112 39.000 0.068 0.000 1.326 847 F HN 0.137 nan 8.300 nan 0.000 0.456 848 V N 2.466 122.589 119.914 0.347 0.000 2.572 848 V HA 0.143 4.263 4.120 0.001 0.000 0.291 848 V C 0.749 176.894 176.094 0.085 0.000 1.039 848 V CA 0.049 62.358 62.300 0.015 0.000 1.055 848 V CB 1.030 32.812 31.823 -0.069 0.000 0.969 848 V HN 0.980 nan 8.190 nan 0.000 0.482 849 K N 3.107 123.429 120.400 -0.130 0.000 2.286 849 K HA 0.215 4.536 4.320 0.001 0.000 0.203 849 K C 0.255 176.803 176.600 -0.087 0.000 1.078 849 K CA 0.204 56.489 56.287 -0.003 0.000 0.957 849 K CB 0.485 32.962 32.500 -0.038 0.000 1.018 849 K HN 0.735 nan 8.250 nan 0.000 0.484 850 N N 0.206 118.724 118.700 -0.304 0.000 2.262 850 N HA 0.307 5.048 4.740 0.001 0.000 0.295 850 N C -1.748 173.289 175.510 -0.789 0.000 1.161 850 N CA -0.513 52.278 53.050 -0.431 0.000 0.767 850 N CB 2.622 40.956 38.487 -0.255 0.000 1.499 850 N HN -0.052 nan 8.380 nan 0.000 0.476 851 V N -0.750 118.769 119.914 -0.658 0.000 3.012 851 V HA 0.941 5.061 4.120 0.001 0.000 0.307 851 V C -0.839 175.103 176.094 -0.254 0.000 1.166 851 V CA -0.282 61.688 62.300 -0.550 0.000 0.974 851 V CB 1.865 33.489 31.823 -0.332 0.000 1.040 851 V HN 0.841 nan 8.190 nan 0.000 0.428 852 G N 3.571 112.389 108.800 0.029 0.000 2.623 852 G HA2 0.764 4.724 3.960 0.001 0.000 0.290 852 G HA3 0.764 4.724 3.960 0.001 0.000 0.290 852 G C -1.941 173.095 174.900 0.227 0.000 1.437 852 G CA -0.017 45.122 45.100 0.065 0.000 0.798 852 G HN 1.889 nan 8.290 nan 0.000 0.488 853 W N -1.200 120.147 121.300 0.077 0.000 3.005 853 W HA 0.862 5.522 4.660 0.000 0.000 0.343 853 W C -1.066 175.473 176.519 0.032 0.000 1.243 853 W CA -1.695 55.683 57.345 0.056 0.000 1.186 853 W CB 1.232 30.710 29.460 0.031 0.000 1.453 853 W HN 1.413 nan 8.180 nan 0.000 0.575 854 A N 2.077 125.171 122.820 0.456 0.000 2.442 854 A HA 0.769 5.090 4.320 0.001 0.000 0.284 854 A C -0.674 177.035 177.584 0.209 0.000 1.058 854 A CA -0.218 51.998 52.037 0.298 0.000 0.738 854 A CB 0.891 19.978 19.000 0.146 0.000 1.242 854 A HN 1.198 nan 8.150 nan 0.000 0.421 855 T N 0.215 114.873 114.554 0.174 0.000 2.908 855 T HA 0.732 5.083 4.350 0.001 0.000 0.290 855 T C 0.117 174.840 174.700 0.038 0.000 1.034 855 T CA -0.500 61.625 62.100 0.041 0.000 1.010 855 T CB 1.761 70.588 68.868 -0.069 0.000 1.068 855 T HN 0.505 nan 8.240 nan 0.000 0.481 856 Q N 0.591 120.395 119.800 0.007 0.000 3.081 856 Q HA 0.553 4.894 4.340 0.001 0.000 0.214 856 Q C 1.445 177.437 176.000 -0.014 0.000 1.170 856 Q CA -0.592 55.214 55.803 0.004 0.000 0.310 856 Q CB -0.531 28.207 28.738 0.000 0.000 5.825 856 Q HN 0.503 nan 8.270 nan 0.000 0.316 857 L N -0.210 120.999 121.223 -0.024 0.000 2.116 857 L HA 0.085 4.426 4.340 0.001 0.000 0.200 857 L C 1.425 178.266 176.870 -0.049 0.000 1.084 857 L CA 2.066 56.883 54.840 -0.038 0.000 0.766 857 L CB -0.256 41.776 42.059 -0.045 0.000 0.930 857 L HN 0.746 nan 8.230 nan 0.000 0.453 858 T N -3.711 110.814 114.554 -0.048 0.000 3.132 858 T HA 0.356 4.706 4.350 0.001 0.000 0.274 858 T C 0.287 174.959 174.700 -0.046 0.000 1.011 858 T CA 0.195 62.264 62.100 -0.052 0.000 0.899 858 T CB -0.355 68.482 68.868 -0.052 0.000 1.089 858 T HN 0.367 nan 8.240 nan 0.000 0.543 859 S N -0.666 115.010 115.700 -0.040 0.000 2.627 859 S HA 0.941 5.412 4.470 0.001 0.000 0.283 859 S C -0.340 174.240 174.600 -0.033 0.000 1.127 859 S CA -0.526 57.654 58.200 -0.034 0.000 0.863 859 S CB 1.962 65.150 63.200 -0.020 0.000 1.121 859 S HN 0.835 nan 8.310 nan 0.000 0.479 860 G N -0.635 108.149 108.800 -0.027 0.000 2.559 860 G HA2 0.781 4.742 3.960 0.001 0.000 0.291 860 G HA3 0.781 4.742 3.960 0.001 0.000 0.291 860 G C -1.603 173.306 174.900 0.015 0.000 1.424 860 G CA -0.297 44.795 45.100 -0.013 0.000 0.786 860 G HN 1.451 nan 8.290 nan 0.000 0.485 861 A N -0.642 122.215 122.820 0.061 0.000 2.414 861 A HA 0.845 5.166 4.320 0.001 0.000 0.306 861 A C -1.067 176.615 177.584 0.163 0.000 1.054 861 A CA -0.612 51.480 52.037 0.091 0.000 0.724 861 A CB 2.069 21.123 19.000 0.090 0.000 1.267 861 A HN 1.449 nan 8.150 nan 0.000 0.418 862 V N 1.341 121.354 119.914 0.165 0.000 2.604 862 V HA 0.621 4.741 4.120 0.001 0.000 0.305 862 V C -0.858 175.385 176.094 0.248 0.000 1.043 862 V CA -0.381 62.056 62.300 0.229 0.000 0.888 862 V CB 1.667 33.579 31.823 0.149 0.000 0.995 862 V HN 0.990 nan 8.190 nan 0.000 0.429 863 W N 5.241 126.566 121.300 0.041 0.000 2.736 863 W HA 0.807 5.467 4.660 0.001 0.000 0.335 863 W C -1.741 174.728 176.519 -0.083 0.000 1.059 863 W CA -0.692 56.642 57.345 -0.018 0.000 1.226 863 W CB 1.718 31.160 29.460 -0.030 0.000 1.416 863 W HN 0.391 nan 8.180 nan 0.000 0.505 864 V N 5.384 124.719 119.914 -0.965 0.000 2.733 864 V HA 0.379 4.499 4.120 0.001 0.000 0.306 864 V C -0.785 174.516 176.094 -1.322 0.000 1.084 864 V CA -0.938 60.656 62.300 -1.177 0.000 0.905 864 V CB 1.704 33.059 31.823 -0.779 0.000 1.010 864 V HN 0.595 nan 8.190 nan 0.000 0.424 865 Q N 2.659 121.670 119.800 -1.316 0.000 2.331 865 Q HA 0.643 4.983 4.340 0.001 0.000 0.267 865 Q C -1.561 174.014 176.000 -0.708 0.000 1.006 865 Q CA -0.415 54.944 55.803 -0.739 0.000 0.818 865 Q CB 2.427 30.922 28.738 -0.405 0.000 1.276 865 Q HN 0.654 nan 8.270 nan 0.000 0.450 866 F N 1.275 121.098 119.950 -0.212 0.000 2.411 866 F HA 0.176 4.703 4.527 0.001 0.000 0.324 866 F C 1.806 177.438 175.800 -0.280 0.000 1.086 866 F CA -0.691 57.168 58.000 -0.236 0.000 1.028 866 F CB 0.590 39.472 39.000 -0.197 0.000 1.284 866 F HN 0.601 nan 8.300 nan 0.000 0.501 867 N N 0.808 119.321 118.700 -0.311 0.000 2.453 867 N HA -0.184 4.557 4.740 0.001 0.000 0.183 867 N C 0.624 176.002 175.510 -0.221 0.000 1.041 867 N CA 1.379 54.151 53.050 -0.463 0.000 0.900 867 N CB -0.754 36.972 38.487 -1.269 0.000 0.961 867 N HN 0.701 nan 8.380 nan 0.000 0.443 868 D N -1.473 118.849 120.400 -0.129 0.000 2.340 868 D HA 0.144 4.784 4.640 0.001 0.000 0.220 868 D C 1.251 177.542 176.300 -0.014 0.000 1.039 868 D CA 0.527 54.487 54.000 -0.067 0.000 0.866 868 D CB -0.441 40.317 40.800 -0.070 0.000 0.913 868 D HN 0.373 nan 8.370 nan 0.000 0.523 869 G N 0.183 108.988 108.800 0.008 0.000 2.176 869 G HA2 -0.293 3.668 3.960 0.001 0.000 0.253 869 G HA3 -0.293 3.668 3.960 0.001 0.000 0.253 869 G C 0.448 175.395 174.900 0.078 0.000 0.979 869 G CA 0.429 45.553 45.100 0.041 0.000 0.641 869 G HN 0.806 nan 8.290 nan 0.000 0.530 870 S N -0.444 115.321 115.700 0.108 0.000 2.614 870 S HA 0.724 5.194 4.470 0.001 0.000 0.265 870 S C -0.171 174.555 174.600 0.211 0.000 1.303 870 S CA 0.001 58.288 58.200 0.145 0.000 1.000 870 S CB 1.717 64.984 63.200 0.112 0.000 0.935 870 S HN 0.625 nan 8.310 nan 0.000 0.551 871 Q N 0.175 120.088 119.800 0.189 0.000 2.345 871 Q HA 0.580 4.920 4.340 0.001 0.000 0.275 871 Q C -1.586 174.512 176.000 0.163 0.000 1.063 871 Q CA -0.544 55.348 55.803 0.149 0.000 0.819 871 Q CB 2.268 31.146 28.738 0.233 0.000 1.356 871 Q HN 0.631 nan 8.270 nan 0.000 0.418 872 L N 1.730 123.012 121.223 0.098 0.000 2.362 872 L HA 0.652 4.992 4.340 0.001 0.000 0.275 872 L C -1.080 175.873 176.870 0.138 0.000 0.998 872 L CA -0.998 53.916 54.840 0.123 0.000 0.820 872 L CB 2.091 44.232 42.059 0.136 0.000 1.270 872 L HN 0.339 nan 8.230 nan 0.000 0.415 873 V N 4.569 124.580 119.914 0.162 0.000 2.407 873 V HA 0.507 4.627 4.120 0.001 0.000 0.291 873 V C -0.114 176.051 176.094 0.118 0.000 1.018 873 V CA -0.390 62.021 62.300 0.184 0.000 0.842 873 V CB 1.691 33.620 31.823 0.177 0.000 0.996 873 V HN 0.687 nan 8.190 nan 0.000 0.426 874 M N 4.359 124.023 119.600 0.108 0.000 2.321 874 M HA 0.571 5.052 4.480 0.001 0.000 0.315 874 M C -0.944 175.394 176.300 0.062 0.000 1.052 874 M CA -0.759 54.584 55.300 0.073 0.000 0.936 874 M CB 2.249 34.885 32.600 0.060 0.000 1.639 874 M HN 0.420 nan 8.290 nan 0.000 0.433 875 Q N 1.827 121.653 119.800 0.044 0.000 2.241 875 Q HA 0.817 5.158 4.340 0.001 0.000 0.254 875 Q C -0.893 175.116 176.000 0.015 0.000 0.917 875 Q CA -0.197 55.625 55.803 0.031 0.000 0.919 875 Q CB 2.183 30.937 28.738 0.026 0.000 1.237 875 Q HN 0.890 nan 8.270 nan 0.000 0.434 876 A N 0.655 123.477 122.820 0.002 0.000 2.566 876 A HA 0.968 5.288 4.320 0.001 0.000 0.292 876 A C -0.751 176.819 177.584 -0.024 0.000 1.112 876 A CA -0.146 51.883 52.037 -0.014 0.000 0.707 876 A CB 2.239 21.221 19.000 -0.029 0.000 1.302 876 A HN 0.668 nan 8.150 nan 0.000 0.409 877 G N -0.893 107.890 108.800 -0.028 0.000 2.720 877 G HA2 0.570 4.530 3.960 0.001 0.000 0.295 877 G HA3 0.570 4.530 3.960 0.001 0.000 0.295 877 G C -1.408 173.472 174.900 -0.033 0.000 1.437 877 G CA -0.442 44.639 45.100 -0.031 0.000 0.886 877 G HN 1.038 nan 8.290 nan 0.000 0.509 878 V N 1.386 121.278 119.914 -0.037 0.000 2.555 878 V HA 0.323 4.444 4.120 0.001 0.000 0.286 878 V C 1.376 177.459 176.094 -0.019 0.000 1.044 878 V CA 0.804 63.084 62.300 -0.033 0.000 1.026 878 V CB 1.304 33.104 31.823 -0.039 0.000 0.981 878 V HN 1.024 nan 8.190 nan 0.000 0.480 879 S N 1.769 117.463 115.700 -0.010 0.000 2.505 879 S HA 0.199 4.670 4.470 0.001 0.000 0.216 879 S C 0.509 175.117 174.600 0.014 0.000 1.018 879 S CA 0.227 58.428 58.200 0.000 0.000 0.911 879 S CB 0.379 63.578 63.200 -0.001 0.000 0.818 879 S HN 0.880 nan 8.310 nan 0.000 0.497 880 S N 0.502 116.213 115.700 0.018 0.000 2.536 880 S HA 0.762 5.233 4.470 0.001 0.000 0.271 880 S C -1.177 173.453 174.600 0.050 0.000 1.134 880 S CA -0.909 57.317 58.200 0.042 0.000 0.897 880 S CB 1.244 64.466 63.200 0.036 0.000 1.094 880 S HN 0.303 nan 8.310 nan 0.000 0.473 881 I N 1.746 122.374 120.570 0.098 0.000 2.498 881 I HA 0.568 4.739 4.170 0.001 0.000 0.290 881 I C -0.519 175.714 176.117 0.193 0.000 1.032 881 I CA -0.544 60.824 61.300 0.113 0.000 1.073 881 I CB 2.341 40.381 38.000 0.066 0.000 1.251 881 I HN 0.733 nan 8.210 nan 0.000 0.426 882 S N 5.819 121.611 115.700 0.152 0.000 2.733 882 S HA 0.385 4.855 4.470 0.001 0.000 0.307 882 S C -1.232 173.478 174.600 0.185 0.000 1.127 882 S CA -0.387 57.903 58.200 0.150 0.000 1.097 882 S CB 0.312 63.555 63.200 0.071 0.000 1.003 882 S HN 0.422 nan 8.310 nan 0.000 0.477 883 Y N 4.089 124.463 120.300 0.124 0.000 2.326 883 Y HA 0.525 5.076 4.550 0.001 0.000 0.337 883 Y C -0.098 175.859 175.900 0.095 0.000 1.023 883 Y CA -0.142 58.022 58.100 0.108 0.000 1.143 883 Y CB 1.233 39.781 38.460 0.146 0.000 1.183 883 Y HN 0.488 nan 8.280 nan 0.000 0.485 884 T N 5.945 120.188 114.554 -0.518 0.000 2.772 884 T HA 0.279 4.630 4.350 0.001 0.000 0.288 884 T C -0.310 173.963 174.700 -0.710 0.000 0.994 884 T CA -0.726 61.126 62.100 -0.415 0.000 0.951 884 T CB 0.327 69.069 68.868 -0.211 0.000 0.933 884 T HN 0.759 nan 8.240 nan 0.000 0.447 885 S N 3.905 119.328 115.700 -0.462 0.000 2.596 885 S HA 0.177 4.648 4.470 0.001 0.000 0.260 885 S C -1.640 172.877 174.600 -0.139 0.000 1.336 885 S CA -0.931 57.126 58.200 -0.239 0.000 0.993 885 S CB 0.226 63.472 63.200 0.076 0.000 0.923 885 S HN 0.313 nan 8.310 nan 0.000 0.567 886 P HA -0.042 nan 4.420 nan 0.000 0.219 886 P C 0.430 177.716 177.300 -0.024 0.000 1.146 886 P CA 1.082 64.166 63.100 -0.026 0.000 0.808 886 P CB -0.018 31.688 31.700 0.011 0.000 0.779 887 D N -1.799 118.593 120.400 -0.013 0.000 2.328 887 D HA 0.104 4.745 4.640 0.001 0.000 0.226 887 D C 1.315 177.605 176.300 -0.017 0.000 1.066 887 D CA 0.730 54.724 54.000 -0.009 0.000 0.861 887 D CB -0.102 40.699 40.800 0.003 0.000 0.912 887 D HN 0.136 nan 8.370 nan 0.000 0.521 888 G N 1.392 110.170 108.800 -0.036 0.000 2.132 888 G HA2 -0.229 3.731 3.960 0.001 0.000 0.234 888 G HA3 -0.229 3.731 3.960 0.001 0.000 0.234 888 G C 0.143 175.025 174.900 -0.029 0.000 0.989 888 G CA -0.265 44.811 45.100 -0.039 0.000 0.676 888 G HN 0.149 nan 8.290 nan 0.000 0.522 889 Q N 0.875 120.665 119.800 -0.017 0.000 2.278 889 Q HA 0.574 4.914 4.340 0.001 0.000 0.257 889 Q C 0.037 176.046 176.000 0.014 0.000 0.928 889 Q CA 0.053 55.861 55.803 0.009 0.000 0.932 889 Q CB 1.484 30.245 28.738 0.037 0.000 1.221 889 Q HN 0.241 nan 8.270 nan 0.000 0.434 890 T N 2.107 116.670 114.554 0.014 0.000 2.794 890 T HA 0.550 4.900 4.350 0.001 0.000 0.280 890 T C -0.285 174.441 174.700 0.042 0.000 0.987 890 T CA -0.358 61.758 62.100 0.026 0.000 0.993 890 T CB 0.974 69.842 68.868 0.000 0.000 0.939 890 T HN 0.350 nan 8.240 nan 0.000 0.449 891 T N 4.217 118.824 114.554 0.088 0.000 2.841 891 T HA 0.475 4.826 4.350 0.001 0.000 0.285 891 T C -0.142 174.510 174.700 -0.081 0.000 0.991 891 T CA -0.820 61.267 62.100 -0.021 0.000 0.966 891 T CB 1.140 70.036 68.868 0.048 0.000 0.962 891 T HN 0.382 nan 8.240 nan 0.000 0.438 892 R N 1.896 122.253 120.500 -0.238 0.000 2.532 892 R HA 0.635 4.976 4.340 0.001 0.000 0.295 892 R C -1.334 174.744 176.300 -0.371 0.000 0.968 892 R CA -0.834 55.172 56.100 -0.156 0.000 0.916 892 R CB 1.451 31.710 30.300 -0.068 0.000 1.124 892 R HN 0.559 nan 8.270 nan 0.000 0.463 893 Y N -0.482 119.823 120.300 0.008 0.000 2.406 893 Y HA 0.487 5.037 4.550 0.001 0.000 0.340 893 Y C 0.673 176.569 175.900 -0.008 0.000 0.975 893 Y CA -0.836 57.260 58.100 -0.005 0.000 1.056 893 Y CB 2.311 40.758 38.460 -0.022 0.000 1.210 893 Y HN 0.745 nan 8.280 nan 0.000 0.448 894 G N 0.617 109.497 108.800 0.132 0.000 2.552 894 G HA2 0.245 4.206 3.960 0.001 0.000 0.318 894 G HA3 0.245 4.206 3.960 0.001 0.000 0.318 894 G C 0.325 175.265 174.900 0.066 0.000 1.240 894 G CA -0.570 44.574 45.100 0.073 0.000 1.002 894 G HN 0.758 nan 8.290 nan 0.000 0.493 895 E N -0.822 119.400 120.200 0.037 0.000 2.160 895 E HA -0.153 4.197 4.350 0.001 0.000 0.195 895 E C 1.775 178.388 176.600 0.022 0.000 0.991 895 E CA 0.928 57.341 56.400 0.022 0.000 0.810 895 E CB 0.009 29.717 29.700 0.012 0.000 0.742 895 E HN 0.563 nan 8.360 nan 0.000 0.466 896 N N 0.021 118.737 118.700 0.026 0.000 2.398 896 N HA -0.039 4.702 4.740 0.001 0.000 0.188 896 N C -0.617 174.914 175.510 0.035 0.000 1.122 896 N CA 0.004 53.068 53.050 0.023 0.000 0.866 896 N CB 0.408 38.906 38.487 0.018 0.000 0.970 896 N HN 0.145 nan 8.380 nan 0.000 0.462 897 E N 0.715 120.950 120.200 0.057 0.000 2.221 897 E HA 0.196 4.546 4.350 0.001 0.000 0.268 897 E C -0.903 175.738 176.600 0.069 0.000 0.933 897 E CA -0.725 55.728 56.400 0.089 0.000 0.809 897 E CB 2.226 32.025 29.700 0.164 0.000 1.190 897 E HN 0.040 nan 8.360 nan 0.000 0.406 898 K N 2.352 122.787 120.400 0.059 0.000 2.118 898 K HA 0.337 4.658 4.320 0.001 0.000 0.267 898 K C -0.919 175.638 176.600 -0.073 0.000 0.991 898 K CA -0.438 55.845 56.287 -0.007 0.000 0.916 898 K CB 0.633 33.130 32.500 -0.005 0.000 1.041 898 K HN 0.405 nan 8.250 nan 0.000 0.455 899 L N 5.218 126.313 121.223 -0.212 0.000 2.334 899 L HA 0.416 4.756 4.340 0.001 0.000 0.277 899 L C -2.013 174.665 176.870 -0.320 0.000 1.075 899 L CA -2.373 52.193 54.840 -0.455 0.000 0.804 899 L CB 1.322 43.096 42.059 -0.474 0.000 1.174 899 L HN 0.631 nan 8.230 nan 0.000 0.438 900 P HA 0.084 nan 4.420 nan 0.000 0.274 900 P C 0.193 177.339 177.300 -0.257 0.000 1.237 900 P CA -0.430 62.544 63.100 -0.211 0.000 0.793 900 P CB 0.698 32.299 31.700 -0.166 0.000 0.977 901 E N 0.769 120.914 120.200 -0.091 0.000 2.110 901 E HA -0.191 4.160 4.350 0.001 0.000 0.193 901 E C 1.792 178.352 176.600 -0.066 0.000 0.988 901 E CA 1.626 57.986 56.400 -0.068 0.000 0.804 901 E CB -0.674 29.026 29.700 0.001 0.000 0.745 901 E HN 0.677 nan 8.360 nan 0.000 0.458 902 Y N -0.669 119.558 120.300 -0.122 0.000 2.352 902 Y HA -0.034 4.516 4.550 0.001 0.000 0.292 902 Y C 1.989 177.774 175.900 -0.191 0.000 1.136 902 Y CA 0.546 58.567 58.100 -0.131 0.000 1.227 902 Y CB -0.290 38.095 38.460 -0.126 0.000 0.991 902 Y HN -0.116 nan 8.280 nan 0.000 0.545 903 I N 1.377 121.398 120.570 -0.914 0.000 2.233 903 I HA -0.182 3.989 4.170 0.001 0.000 0.243 903 I C 2.143 178.034 176.117 -0.377 0.000 1.093 903 I CA 1.155 61.987 61.300 -0.779 0.000 1.380 903 I CB -0.901 36.559 38.000 -0.901 0.000 1.067 903 I HN 0.310 nan 8.210 nan 0.000 0.413 904 K N 0.740 120.956 120.400 -0.307 0.000 2.032 904 K HA -0.185 4.135 4.320 0.001 0.000 0.209 904 K C 1.963 178.493 176.600 -0.116 0.000 1.048 904 K CA 1.048 57.224 56.287 -0.184 0.000 0.927 904 K CB -0.360 32.050 32.500 -0.149 0.000 0.712 904 K HN 0.430 nan 8.250 nan 0.000 0.441 905 Q N 1.149 120.893 119.800 -0.093 0.000 2.112 905 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 905 Q C 2.056 178.038 176.000 -0.030 0.000 0.987 905 Q CA 1.553 57.332 55.803 -0.039 0.000 0.858 905 Q CB -0.225 28.510 28.738 -0.005 0.000 0.905 905 Q HN 0.362 nan 8.270 nan 0.000 0.420 906 K N 0.360 120.733 120.400 -0.045 0.000 2.097 906 K HA -0.024 4.296 4.320 0.001 0.000 0.205 906 K C 2.244 178.832 176.600 -0.019 0.000 1.050 906 K CA 0.496 56.777 56.287 -0.010 0.000 0.938 906 K CB -0.048 32.461 32.500 0.015 0.000 0.718 906 K HN 0.115 nan 8.250 nan 0.000 0.442 907 L N 1.122 122.311 121.223 -0.056 0.000 2.083 907 L HA -0.254 4.087 4.340 0.001 0.000 0.209 907 L C 2.320 179.171 176.870 -0.031 0.000 1.083 907 L CA 1.371 56.180 54.840 -0.051 0.000 0.752 907 L CB -0.344 41.666 42.059 -0.082 0.000 0.899 907 L HN 0.287 nan 8.230 nan 0.000 0.433 908 Q N -0.172 119.611 119.800 -0.028 0.000 2.226 908 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 908 Q C 2.160 178.162 176.000 0.004 0.000 0.975 908 Q CA 1.121 56.917 55.803 -0.012 0.000 0.866 908 Q CB -0.197 28.535 28.738 -0.012 0.000 0.915 908 Q HN 0.550 nan 8.270 nan 0.000 0.440 909 L N 0.226 121.454 121.223 0.008 0.000 2.456 909 L HA -0.113 4.227 4.340 0.001 0.000 0.224 909 L C 1.763 178.649 176.870 0.027 0.000 1.148 909 L CA 0.533 55.386 54.840 0.021 0.000 0.825 909 L CB -0.176 41.898 42.059 0.025 0.000 0.937 909 L HN 0.239 nan 8.230 nan 0.000 0.450 910 L N -1.902 119.331 121.223 0.018 0.000 2.416 910 L HA 0.103 4.444 4.340 0.001 0.000 0.216 910 L C 1.139 178.030 176.870 0.034 0.000 1.098 910 L CA -0.168 54.684 54.840 0.020 0.000 0.840 910 L CB -0.125 41.930 42.059 -0.006 0.000 0.981 910 L HN -0.001 nan 8.230 nan 0.000 0.462 911 S N 1.048 116.766 115.700 0.031 0.000 2.575 911 S HA 0.225 4.696 4.470 0.001 0.000 0.295 911 S C 0.362 175.020 174.600 0.097 0.000 1.267 911 S CA -0.030 58.200 58.200 0.049 0.000 1.074 911 S CB 0.162 63.382 63.200 0.033 0.000 0.829 911 S HN 0.492 nan 8.310 nan 0.000 0.497 912 S N 2.529 118.328 115.700 0.165 0.000 2.625 912 S HA 0.746 5.216 4.470 0.001 0.000 0.271 912 S C -1.170 173.603 174.600 0.288 0.000 1.161 912 S CA -1.025 57.310 58.200 0.225 0.000 0.820 912 S CB 0.960 64.342 63.200 0.304 0.000 1.137 912 S HN 0.517 nan 8.310 nan 0.000 0.470 913 I N 1.386 122.052 120.570 0.160 0.000 2.478 913 I HA 0.519 4.689 4.170 0.001 0.000 0.287 913 I C -1.419 174.613 176.117 -0.141 0.000 1.042 913 I CA -0.623 60.714 61.300 0.061 0.000 1.067 913 I CB 1.817 39.837 38.000 0.033 0.000 1.233 913 I HN 0.694 nan 8.210 nan 0.000 0.431 914 L N 7.657 128.598 121.223 -0.471 0.000 2.386 914 L HA 0.700 5.040 4.340 0.001 0.000 0.271 914 L C -1.749 174.822 176.870 -0.498 0.000 0.993 914 L CA -0.409 54.042 54.840 -0.649 0.000 0.819 914 L CB 1.999 43.237 42.059 -1.367 0.000 1.294 914 L HN 0.501 nan 8.230 nan 0.000 0.414 915 L N 5.687 126.712 121.223 -0.330 0.000 2.409 915 L HA 0.611 4.952 4.340 0.001 0.000 0.272 915 L C -0.792 175.860 176.870 -0.363 0.000 0.980 915 L CA -0.321 54.333 54.840 -0.311 0.000 0.826 915 L CB 2.007 44.013 42.059 -0.088 0.000 1.268 915 L HN 0.687 nan 8.230 nan 0.000 0.407 916 M N 3.760 123.027 119.600 -0.555 0.000 2.263 916 M HA 0.620 5.101 4.480 0.001 0.000 0.295 916 M C -1.912 174.077 176.300 -0.520 0.000 1.028 916 M CA -0.239 54.836 55.300 -0.375 0.000 0.921 916 M CB 1.744 34.192 32.600 -0.254 0.000 1.601 916 M HN 0.363 nan 8.290 nan 0.000 0.440 917 F N 1.019 120.971 119.950 0.004 0.000 2.551 917 F HA 0.525 5.053 4.527 0.001 0.000 0.316 917 F C 0.218 176.026 175.800 0.014 0.000 1.089 917 F CA -0.897 57.116 58.000 0.022 0.000 0.915 917 F CB 2.114 41.142 39.000 0.048 0.000 1.186 917 F HN 0.381 nan 8.300 nan 0.000 0.456 918 S N 1.570 117.395 115.700 0.209 0.000 2.531 918 S HA 0.104 4.575 4.470 0.001 0.000 0.279 918 S C -0.023 174.658 174.600 0.135 0.000 1.305 918 S CA -0.541 57.743 58.200 0.140 0.000 1.058 918 S CB 0.235 63.523 63.200 0.147 0.000 0.899 918 S HN 0.712 nan 8.310 nan 0.000 0.493 919 N N 0.000 118.753 118.700 0.088 0.000 1.763 919 N HA 0.000 4.741 4.740 0.001 0.000 0.220 919 N CA 0.000 53.085 53.050 0.059 0.000 0.885 919 N CB 0.000 38.512 38.487 0.042 0.000 1.341 919 N HN 0.000 nan 8.380 nan 0.000 0.667