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 1p3h_1_D DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTASGLVIP DTAKEKPQEG TVVAVGPGRW DATA SEQUENCE DEDGEKRIPL DVAEGDTVIY SKYGGTEIKY NGEEYLILSA RDVLAVVSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.653 177.584 0.115 0.000 1.274 1 A CA 0.000 52.118 52.037 0.135 0.000 0.836 1 A CB 0.000 19.184 19.000 0.306 0.000 0.831 2 K N -0.151 120.317 120.400 0.114 0.000 1.977 2 K HA -0.079 4.241 4.320 -0.000 0.000 0.218 2 K C 1.082 177.708 176.600 0.043 0.000 1.051 2 K CA 2.092 58.421 56.287 0.070 0.000 0.953 2 K CB -0.710 31.832 32.500 0.069 0.000 0.727 2 K HN 1.048 nan 8.250 nan 0.000 0.445 3 V N 1.563 121.501 119.914 0.040 0.000 2.637 3 V HA 0.137 4.257 4.120 -0.000 0.000 0.296 3 V C -0.559 175.466 176.094 -0.114 0.000 1.046 3 V CA -0.824 61.438 62.300 -0.062 0.000 1.066 3 V CB 0.573 32.310 31.823 -0.143 0.000 0.968 3 V HN 0.484 nan 8.190 nan 0.000 0.483 4 N N 3.308 121.939 118.700 -0.115 0.000 2.295 4 N HA 0.577 5.317 4.740 -0.000 0.000 0.293 4 N C -1.079 174.346 175.510 -0.143 0.000 1.040 4 N CA -0.875 52.099 53.050 -0.126 0.000 0.840 4 N CB 1.909 40.356 38.487 -0.067 0.000 1.468 4 N HN 0.713 nan 8.380 nan 0.000 0.478 5 I N 1.775 122.236 120.570 -0.183 0.000 2.416 5 I HA 0.166 4.336 4.170 -0.000 0.000 0.288 5 I C 0.013 176.062 176.117 -0.112 0.000 1.051 5 I CA -0.407 60.796 61.300 -0.163 0.000 1.375 5 I CB 0.829 38.701 38.000 -0.212 0.000 1.407 5 I HN 0.458 nan 8.210 nan 0.000 0.516 6 K N 7.507 127.855 120.400 -0.086 0.000 2.404 6 K HA 0.422 4.741 4.320 -0.000 0.000 0.257 6 K C -2.414 174.152 176.600 -0.057 0.000 1.026 6 K CA -1.671 54.578 56.287 -0.064 0.000 0.951 6 K CB 0.860 33.330 32.500 -0.050 0.000 1.203 6 K HN 0.259 nan 8.250 nan 0.000 0.446 7 P HA 0.023 nan 4.420 nan 0.000 0.268 7 P C -0.609 176.667 177.300 -0.040 0.000 1.208 7 P CA -0.018 63.052 63.100 -0.050 0.000 0.777 7 P CB 0.603 32.272 31.700 -0.051 0.000 0.875 8 L N 1.882 123.086 121.223 -0.032 0.000 2.334 8 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 8 L C 0.904 177.760 176.870 -0.022 0.000 1.020 8 L CA -0.716 54.112 54.840 -0.020 0.000 0.812 8 L CB 1.110 43.165 42.059 -0.007 0.000 1.264 8 L HN 0.466 nan 8.230 nan 0.000 0.439 9 E N 1.071 121.258 120.200 -0.021 0.000 3.259 9 E HA -0.302 4.048 4.350 -0.000 0.000 0.332 9 E C 0.051 176.618 176.600 -0.054 0.000 1.477 9 E CA 1.930 58.312 56.400 -0.030 0.000 1.742 9 E CB -0.577 29.123 29.700 0.001 0.000 1.842 9 E HN 0.972 nan 8.360 nan 0.000 0.499 10 D N 1.292 121.668 120.400 -0.040 0.000 2.491 10 D HA 0.148 4.788 4.640 -0.000 0.000 0.228 10 D C -0.371 175.908 176.300 -0.033 0.000 1.183 10 D CA 0.042 54.016 54.000 -0.042 0.000 0.827 10 D CB -0.189 40.591 40.800 -0.032 0.000 0.989 10 D HN 0.175 nan 8.370 nan 0.000 0.494 11 K N 0.574 120.954 120.400 -0.034 0.000 2.087 11 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 11 K C 0.393 176.966 176.600 -0.045 0.000 0.988 11 K CA -0.795 55.471 56.287 -0.036 0.000 0.915 11 K CB 1.949 34.429 32.500 -0.033 0.000 1.043 11 K HN 0.194 nan 8.250 nan 0.000 0.457 12 I N -1.641 118.897 120.570 -0.053 0.000 3.074 12 I HA 0.497 4.667 4.170 -0.000 0.000 0.310 12 I C -1.509 174.568 176.117 -0.066 0.000 1.153 12 I CA -1.468 59.798 61.300 -0.057 0.000 0.993 12 I CB 1.582 39.547 38.000 -0.058 0.000 1.237 12 I HN 0.327 nan 8.210 nan 0.000 0.443 13 L N 4.451 125.643 121.223 -0.051 0.000 2.287 13 L HA 0.713 5.052 4.340 -0.000 0.000 0.287 13 L C -0.994 175.872 176.870 -0.006 0.000 1.022 13 L CA -0.345 54.477 54.840 -0.030 0.000 0.814 13 L CB 1.556 43.595 42.059 -0.033 0.000 1.217 13 L HN 0.542 nan 8.230 nan 0.000 0.420 14 V N 4.532 124.430 119.914 -0.028 0.000 2.628 14 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 14 V C -0.371 175.740 176.094 0.029 0.000 1.045 14 V CA -0.694 61.570 62.300 -0.060 0.000 0.905 14 V CB 1.797 33.424 31.823 -0.327 0.000 0.997 14 V HN 0.758 nan 8.190 nan 0.000 0.436 15 Q N 2.567 122.372 119.800 0.008 0.000 2.360 15 Q HA 0.591 4.931 4.340 -0.000 0.000 0.254 15 Q C 0.030 175.970 176.000 -0.101 0.000 0.975 15 Q CA -0.629 55.072 55.803 -0.170 0.000 0.912 15 Q CB 1.340 29.969 28.738 -0.182 0.000 1.212 15 Q HN 0.961 nan 8.270 nan 0.000 0.452 16 A N 4.472 127.230 122.820 -0.102 0.000 2.537 16 A HA -0.018 4.302 4.320 -0.000 0.000 0.260 16 A C 0.086 177.661 177.584 -0.014 0.000 1.082 16 A CA 0.319 52.367 52.037 0.018 0.000 0.765 16 A CB -0.287 18.727 19.000 0.023 0.000 1.019 16 A HN 1.012 nan 8.150 nan 0.000 0.507 17 N N 1.251 119.969 118.700 0.030 0.000 2.270 17 N HA 0.044 4.784 4.740 -0.000 0.000 0.198 17 N C -0.073 175.436 175.510 -0.003 0.000 1.117 17 N CA -0.160 52.893 53.050 0.005 0.000 0.845 17 N CB 0.367 38.865 38.487 0.019 0.000 0.980 17 N HN 0.736 nan 8.380 nan 0.000 0.486 18 E N 1.055 121.254 120.200 -0.001 0.000 2.349 18 E HA 0.498 4.848 4.350 -0.000 0.000 0.265 18 E C -0.586 176.007 176.600 -0.011 0.000 1.064 18 E CA -0.287 56.106 56.400 -0.011 0.000 0.886 18 E CB 1.001 30.694 29.700 -0.013 0.000 1.036 18 E HN 0.218 nan 8.360 nan 0.000 0.413 19 A N 2.545 125.358 122.820 -0.012 0.000 2.389 19 A HA 0.525 4.845 4.320 -0.000 0.000 0.293 19 A C -0.622 176.957 177.584 -0.008 0.000 1.186 19 A CA -0.655 51.376 52.037 -0.011 0.000 0.828 19 A CB 0.745 19.738 19.000 -0.011 0.000 1.369 19 A HN 0.653 nan 8.150 nan 0.000 0.446 20 E N -0.205 119.991 120.200 -0.007 0.000 2.349 20 E HA 0.455 4.805 4.350 -0.000 0.000 0.262 20 E C -0.948 175.648 176.600 -0.005 0.000 1.088 20 E CA -0.047 56.350 56.400 -0.005 0.000 0.899 20 E CB 0.908 30.606 29.700 -0.003 0.000 1.044 20 E HN 0.452 nan 8.360 nan 0.000 0.420 21 T N 1.451 116.002 114.554 -0.004 0.000 2.991 21 T HA 0.113 4.463 4.350 -0.000 0.000 0.347 21 T C -0.243 174.455 174.700 -0.003 0.000 1.122 21 T CA -0.495 61.602 62.100 -0.005 0.000 1.062 21 T CB 0.969 69.833 68.868 -0.006 0.000 1.043 21 T HN 0.377 nan 8.240 nan 0.000 0.491 22 T N 3.188 117.740 114.554 -0.003 0.000 2.919 22 T HA 0.352 4.702 4.350 -0.000 0.000 0.302 22 T C 0.935 175.634 174.700 -0.002 0.000 1.031 22 T CA -0.230 61.869 62.100 -0.002 0.000 1.127 22 T CB 0.302 69.169 68.868 -0.002 0.000 0.952 22 T HN 0.674 nan 8.240 nan 0.000 0.540 23 T N 2.304 116.856 114.554 -0.002 0.000 2.847 23 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 23 T C 1.823 176.522 174.700 -0.002 0.000 0.984 23 T CA -0.400 61.699 62.100 -0.002 0.000 0.988 23 T CB 0.600 69.468 68.868 -0.001 0.000 1.040 23 T HN 0.721 nan 8.240 nan 0.000 0.528 24 A N 1.126 123.945 122.820 -0.002 0.000 1.986 24 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 24 A C 2.583 180.166 177.584 -0.001 0.000 1.171 24 A CA 2.348 54.384 52.037 -0.002 0.000 0.640 24 A CB -1.537 17.462 19.000 -0.002 0.000 0.811 24 A HN 1.133 nan 8.150 nan 0.000 0.451 25 S N -2.494 113.205 115.700 -0.001 0.000 2.406 25 S HA 0.356 4.826 4.470 -0.000 0.000 0.228 25 S C 1.512 176.112 174.600 -0.001 0.000 1.020 25 S CA 1.455 59.654 58.200 -0.001 0.000 0.965 25 S CB -0.034 63.166 63.200 -0.000 0.000 0.798 25 S HN 1.653 nan 8.310 nan 0.000 0.488 26 G N 1.606 110.405 108.800 -0.001 0.000 4.241 26 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.193 26 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.193 26 G C -0.123 174.776 174.900 -0.000 0.000 1.789 26 G CA -0.502 44.597 45.100 -0.001 0.000 1.025 26 G HN 0.844 nan 8.290 nan 0.000 0.346 27 L N 2.202 123.425 121.223 0.000 0.000 2.678 27 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 27 L C 0.832 177.702 176.870 0.000 0.000 1.233 27 L CA -0.454 54.387 54.840 0.001 0.000 0.920 27 L CB -0.027 42.033 42.059 0.001 0.000 1.176 27 L HN 0.723 nan 8.230 nan 0.000 0.495 28 V N 2.712 122.627 119.914 0.001 0.000 2.532 28 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 28 V C 0.030 176.125 176.094 0.002 0.000 1.041 28 V CA -0.633 61.667 62.300 0.000 0.000 0.926 28 V CB 1.601 33.425 31.823 0.000 0.000 0.992 28 V HN 0.713 nan 8.190 nan 0.000 0.457 29 I N 6.345 126.916 120.570 0.001 0.000 2.406 29 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 29 I C -2.107 174.011 176.117 0.003 0.000 0.999 29 I CA -1.528 59.774 61.300 0.003 0.000 1.124 29 I CB 2.382 40.384 38.000 0.002 0.000 1.289 29 I HN 0.661 nan 8.210 nan 0.000 0.441 30 P HA 0.471 nan 4.420 nan 0.000 0.290 30 P C -1.501 175.804 177.300 0.009 0.000 1.302 30 P CA -0.670 62.434 63.100 0.006 0.000 0.893 30 P CB 1.152 32.857 31.700 0.008 0.000 1.272 31 D N -0.760 119.647 120.400 0.011 0.000 2.384 31 D HA 0.345 4.985 4.640 -0.000 0.000 0.244 31 D C 0.535 176.848 176.300 0.021 0.000 1.251 31 D CA 0.063 54.072 54.000 0.015 0.000 0.961 31 D CB 0.091 40.900 40.800 0.016 0.000 1.116 31 D HN 0.336 nan 8.370 nan 0.000 0.484 32 T N -1.892 112.679 114.554 0.028 0.000 3.345 32 T HA 0.187 4.536 4.350 -0.000 0.000 0.273 32 T C 1.155 175.882 174.700 0.045 0.000 0.853 32 T CA 0.269 62.388 62.100 0.032 0.000 0.812 32 T CB -0.028 68.855 68.868 0.025 0.000 1.246 32 T HN 0.389 nan 8.240 nan 0.000 0.737 33 A N 1.742 124.592 122.820 0.051 0.000 2.081 33 A HA 0.309 4.629 4.320 -0.000 0.000 0.214 33 A C 1.119 178.773 177.584 0.116 0.000 1.158 33 A CA 0.999 53.080 52.037 0.074 0.000 0.724 33 A CB -0.257 18.776 19.000 0.054 0.000 0.826 33 A HN 0.423 nan 8.150 nan 0.000 0.463 34 K N -1.102 119.355 120.400 0.096 0.000 3.281 34 K HA -0.208 4.112 4.320 -0.000 0.000 0.295 34 K C 0.364 177.057 176.600 0.155 0.000 1.233 34 K CA 1.162 57.524 56.287 0.125 0.000 0.866 34 K CB -1.525 31.060 32.500 0.142 0.000 1.265 34 K HN 0.736 nan 8.250 nan 0.000 0.482 35 E N 1.013 121.266 120.200 0.089 0.000 2.276 35 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 35 E C 0.688 177.295 176.600 0.011 0.000 0.983 35 E CA 0.060 56.481 56.400 0.035 0.000 0.861 35 E CB 0.226 29.916 29.700 -0.017 0.000 0.817 35 E HN 0.224 nan 8.360 nan 0.000 0.485 36 K N 3.136 123.540 120.400 0.006 0.000 2.416 36 K HA 0.062 4.382 4.320 -0.000 0.000 0.283 36 K C -2.334 174.238 176.600 -0.048 0.000 1.037 36 K CA -1.429 54.844 56.287 -0.022 0.000 0.995 36 K CB 0.562 33.049 32.500 -0.022 0.000 0.938 36 K HN -0.161 nan 8.250 nan 0.000 0.475 37 P HA 0.059 nan 4.420 nan 0.000 0.274 37 P C -1.087 176.059 177.300 -0.255 0.000 1.231 37 P CA -0.129 62.880 63.100 -0.152 0.000 0.790 37 P CB 1.191 32.823 31.700 -0.114 0.000 0.951 38 Q N -0.044 119.434 119.800 -0.536 0.000 2.552 38 Q HA 0.449 4.789 4.340 -0.000 0.000 0.289 38 Q C -0.696 174.900 176.000 -0.675 0.000 1.097 38 Q CA -0.825 54.632 55.803 -0.576 0.000 0.812 38 Q CB 2.278 30.680 28.738 -0.560 0.000 1.460 38 Q HN 0.463 nan 8.270 nan 0.000 0.452 39 E N -0.542 119.468 120.200 -0.316 0.000 2.222 39 E HA 0.679 5.029 4.350 -0.000 0.000 0.267 39 E C -1.240 175.422 176.600 0.104 0.000 0.884 39 E CA -0.509 55.834 56.400 -0.094 0.000 0.764 39 E CB 1.762 31.433 29.700 -0.048 0.000 1.169 39 E HN 0.738 nan 8.360 nan 0.000 0.413 40 G N 1.254 110.213 108.800 0.264 0.000 2.606 40 G HA2 0.380 4.340 3.960 -0.000 0.000 0.300 40 G HA3 0.380 4.340 3.960 -0.000 0.000 0.300 40 G C -1.273 173.710 174.900 0.138 0.000 1.360 40 G CA -0.499 44.741 45.100 0.234 0.000 0.783 40 G HN 0.378 nan 8.290 nan 0.000 0.484 41 T N 0.453 115.051 114.554 0.074 0.000 2.823 41 T HA 0.509 4.859 4.350 -0.000 0.000 0.279 41 T C 0.084 174.805 174.700 0.036 0.000 0.998 41 T CA -0.316 61.814 62.100 0.050 0.000 0.994 41 T CB 1.748 70.638 68.868 0.037 0.000 0.960 41 T HN 0.455 nan 8.240 nan 0.000 0.448 42 V N 4.290 124.221 119.914 0.028 0.000 2.479 42 V HA 0.064 4.184 4.120 -0.000 0.000 0.281 42 V C 1.123 177.236 176.094 0.031 0.000 1.031 42 V CA 0.153 62.461 62.300 0.013 0.000 1.038 42 V CB 0.824 32.649 31.823 0.004 0.000 0.981 42 V HN 0.854 nan 8.190 nan 0.000 0.478 43 V N 3.729 123.671 119.914 0.047 0.000 2.922 43 V HA 0.450 4.570 4.120 -0.000 0.000 0.242 43 V C 0.771 176.879 176.094 0.024 0.000 1.094 43 V CA 1.170 63.510 62.300 0.066 0.000 1.106 43 V CB 0.357 32.267 31.823 0.145 0.000 0.799 43 V HN 0.928 nan 8.190 nan 0.000 0.474 44 A N 0.173 122.993 122.820 0.001 0.000 2.574 44 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 44 A C -1.178 176.388 177.584 -0.030 0.000 1.062 44 A CA -0.226 51.798 52.037 -0.021 0.000 0.686 44 A CB 2.100 21.076 19.000 -0.040 0.000 1.285 44 A HN 0.646 nan 8.150 nan 0.000 0.403 45 V N -0.263 119.630 119.914 -0.034 0.000 2.735 45 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 45 V C 0.477 176.543 176.094 -0.047 0.000 1.061 45 V CA -0.020 62.256 62.300 -0.040 0.000 0.913 45 V CB 1.218 33.019 31.823 -0.037 0.000 1.005 45 V HN 1.708 nan 8.190 nan 0.000 0.428 46 G N 2.653 111.421 108.800 -0.052 0.000 2.651 46 G HA2 0.490 4.450 3.960 -0.000 0.000 0.260 46 G HA3 0.490 4.450 3.960 -0.000 0.000 0.260 46 G C -1.039 173.815 174.900 -0.077 0.000 1.216 46 G CA -0.641 44.424 45.100 -0.058 0.000 0.913 46 G HN 0.723 nan 8.290 nan 0.000 0.535 47 P HA 0.100 nan 4.420 nan 0.000 0.223 47 P C 0.892 178.080 177.300 -0.187 0.000 1.151 47 P CA 1.424 64.441 63.100 -0.139 0.000 0.787 47 P CB 0.153 31.760 31.700 -0.155 0.000 0.788 48 G N 0.705 109.406 108.800 -0.166 0.000 2.555 48 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 48 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 48 G C -0.857 173.915 174.900 -0.213 0.000 1.275 48 G CA -0.701 44.299 45.100 -0.168 0.000 0.871 48 G HN 0.544 nan 8.290 nan 0.000 0.603 49 R N -0.920 119.495 120.500 -0.142 0.000 2.441 49 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 49 R C -0.573 175.660 176.300 -0.112 0.000 1.070 49 R CA -0.743 55.303 56.100 -0.090 0.000 1.047 49 R CB 0.935 31.231 30.300 -0.007 0.000 1.016 49 R HN 0.484 nan 8.270 nan 0.000 0.477 50 W N 3.937 125.236 121.300 -0.002 0.000 2.266 50 W HA 0.046 4.706 4.660 -0.000 0.000 0.317 50 W C 0.774 177.293 176.519 -0.001 0.000 1.310 50 W CA -0.289 57.055 57.345 -0.002 0.000 1.207 50 W CB 0.670 30.129 29.460 -0.003 0.000 1.199 50 W HN 0.706 nan 8.180 nan 0.000 0.544 51 D N 1.183 121.736 120.400 0.254 0.000 2.232 51 D HA -0.166 4.474 4.640 -0.000 0.000 0.242 51 D C 0.846 177.231 176.300 0.141 0.000 1.330 51 D CA 0.147 54.238 54.000 0.151 0.000 0.954 51 D CB 0.377 41.251 40.800 0.124 0.000 1.202 51 D HN 0.612 nan 8.370 nan 0.000 0.530 52 E N -0.449 119.803 120.200 0.087 0.000 2.107 52 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 52 E C 1.490 178.119 176.600 0.048 0.000 0.982 52 E CA 0.793 57.229 56.400 0.060 0.000 0.809 52 E CB 0.115 29.838 29.700 0.040 0.000 0.756 52 E HN 0.333 nan 8.360 nan 0.000 0.459 53 D N -0.563 119.870 120.400 0.055 0.000 2.078 53 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 53 D C 1.385 177.695 176.300 0.015 0.000 0.990 53 D CA 1.864 55.885 54.000 0.035 0.000 0.827 53 D CB -0.022 40.806 40.800 0.047 0.000 0.975 53 D HN 0.448 nan 8.370 nan 0.000 0.451 54 G N 0.563 109.409 108.800 0.077 0.000 2.168 54 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.197 54 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.197 54 G C 0.761 175.642 174.900 -0.032 0.000 0.997 54 G CA 0.327 45.417 45.100 -0.017 0.000 0.658 54 G HN 0.329 nan 8.290 nan 0.000 0.513 55 E N -0.368 119.927 120.200 0.158 0.000 2.250 55 E HA 0.139 4.489 4.350 -0.000 0.000 0.192 55 E C 1.006 177.894 176.600 0.480 0.000 0.986 55 E CA 0.691 57.209 56.400 0.198 0.000 0.849 55 E CB 0.415 30.181 29.700 0.110 0.000 0.797 55 E HN 0.424 nan 8.360 nan 0.000 0.482 56 K N 0.885 121.584 120.400 0.499 0.000 2.469 56 K HA 0.260 4.580 4.320 -0.000 0.000 0.254 56 K C -1.301 175.310 176.600 0.018 0.000 0.939 56 K CA -0.826 55.615 56.287 0.255 0.000 0.812 56 K CB 1.537 34.101 32.500 0.106 0.000 1.301 56 K HN -0.099 nan 8.250 nan 0.000 0.433 57 R N 3.958 124.218 120.500 -0.401 0.000 2.265 57 R HA 0.371 4.710 4.340 -0.000 0.000 0.319 57 R C -0.358 175.797 176.300 -0.241 0.000 1.006 57 R CA -0.604 55.181 56.100 -0.524 0.000 0.880 57 R CB 0.436 30.263 30.300 -0.789 0.000 1.077 57 R HN 0.425 nan 8.270 nan 0.000 0.454 58 I N 5.084 125.561 120.570 -0.155 0.000 2.494 58 I HA 0.105 4.274 4.170 -0.000 0.000 0.289 58 I C -1.769 174.287 176.117 -0.102 0.000 1.106 58 I CA -1.981 59.265 61.300 -0.090 0.000 1.369 58 I CB 0.607 38.578 38.000 -0.049 0.000 1.410 58 I HN 0.391 nan 8.210 nan 0.000 0.523 59 P HA 0.034 nan 4.420 nan 0.000 0.267 59 P C -0.412 176.852 177.300 -0.060 0.000 1.201 59 P CA 0.040 63.091 63.100 -0.080 0.000 0.775 59 P CB 0.515 32.179 31.700 -0.061 0.000 0.854 60 L N 2.050 123.240 121.223 -0.056 0.000 2.439 60 L HA 0.218 4.558 4.340 -0.000 0.000 0.259 60 L C 1.113 177.967 176.870 -0.027 0.000 1.129 60 L CA -0.079 54.737 54.840 -0.040 0.000 0.803 60 L CB 0.407 42.441 42.059 -0.041 0.000 1.161 60 L HN 0.325 nan 8.230 nan 0.000 0.462 61 D N 1.097 121.487 120.400 -0.017 0.000 2.460 61 D HA 0.163 4.803 4.640 -0.000 0.000 0.229 61 D C -0.434 175.864 176.300 -0.005 0.000 1.170 61 D CA 0.376 54.370 54.000 -0.009 0.000 0.827 61 D CB 0.558 41.355 40.800 -0.003 0.000 0.973 61 D HN 0.231 nan 8.370 nan 0.000 0.496 62 V N -2.884 117.025 119.914 -0.008 0.000 3.007 62 V HA 0.947 5.067 4.120 -0.000 0.000 0.311 62 V C -0.715 175.373 176.094 -0.009 0.000 1.120 62 V CA -1.131 61.167 62.300 -0.003 0.000 0.980 62 V CB 1.968 33.792 31.823 0.000 0.000 1.033 62 V HN -0.022 nan 8.190 nan 0.000 0.429 63 A N 1.676 124.494 122.820 -0.004 0.000 2.486 63 A HA 0.831 5.151 4.320 -0.000 0.000 0.289 63 A C -0.408 177.176 177.584 -0.000 0.000 1.176 63 A CA -0.913 51.120 52.037 -0.006 0.000 0.757 63 A CB 1.207 20.204 19.000 -0.005 0.000 1.337 63 A HN 0.965 nan 8.150 nan 0.000 0.423 64 E N -0.433 119.767 120.200 -0.000 0.000 2.413 64 E HA 0.358 4.707 4.350 -0.000 0.000 0.263 64 E C 1.100 177.707 176.600 0.012 0.000 1.015 64 E CA 1.217 57.622 56.400 0.007 0.000 0.916 64 E CB 0.332 30.037 29.700 0.007 0.000 0.947 64 E HN 1.509 nan 8.360 nan 0.000 0.440 65 G N 2.761 111.572 108.800 0.019 0.000 2.284 65 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.247 65 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.247 65 G C -0.099 174.813 174.900 0.021 0.000 1.012 65 G CA 0.069 45.181 45.100 0.020 0.000 0.618 65 G HN 0.585 nan 8.290 nan 0.000 0.521 66 D N 1.779 122.190 120.400 0.020 0.000 2.455 66 D HA 0.460 5.100 4.640 -0.000 0.000 0.241 66 D C 0.574 176.894 176.300 0.034 0.000 1.138 66 D CA 0.812 54.826 54.000 0.023 0.000 0.877 66 D CB 0.924 41.736 40.800 0.020 0.000 1.187 66 D HN 0.147 nan 8.370 nan 0.000 0.451 67 T N 1.611 116.187 114.554 0.037 0.000 2.767 67 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 67 T C 0.173 174.911 174.700 0.063 0.000 0.963 67 T CA -0.691 61.439 62.100 0.050 0.000 1.019 67 T CB 0.884 69.774 68.868 0.037 0.000 0.923 67 T HN 0.214 nan 8.240 nan 0.000 0.468 68 V N 1.208 121.186 119.914 0.106 0.000 3.102 68 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 68 V C -0.737 175.457 176.094 0.167 0.000 1.135 68 V CA -1.302 61.077 62.300 0.131 0.000 1.022 68 V CB 1.827 33.740 31.823 0.149 0.000 1.056 68 V HN 0.805 nan 8.190 nan 0.000 0.436 69 I N 3.274 123.911 120.570 0.112 0.000 2.377 69 I HA 0.687 4.857 4.170 -0.000 0.000 0.293 69 I C -0.775 175.389 176.117 0.080 0.000 0.987 69 I CA -0.515 60.791 61.300 0.009 0.000 1.185 69 I CB 1.566 39.552 38.000 -0.023 0.000 1.341 69 I HN 0.942 nan 8.210 nan 0.000 0.455 70 Y N 2.441 122.750 120.300 0.014 0.000 2.625 70 Y HA 0.653 5.203 4.550 -0.000 0.000 0.338 70 Y C -0.953 174.964 175.900 0.029 0.000 1.123 70 Y CA -1.361 56.752 58.100 0.021 0.000 1.046 70 Y CB 0.857 39.331 38.460 0.023 0.000 1.299 70 Y HN 0.327 nan 8.280 nan 0.000 0.464 71 S N 1.344 117.173 115.700 0.214 0.000 2.480 71 S HA 0.315 4.785 4.470 -0.000 0.000 0.286 71 S C 0.380 175.154 174.600 0.291 0.000 1.180 71 S CA -1.026 57.271 58.200 0.161 0.000 1.075 71 S CB 1.476 64.761 63.200 0.142 0.000 0.996 71 S HN 0.717 nan 8.310 nan 0.000 0.487 72 K N 0.992 121.534 120.400 0.237 0.000 2.217 72 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 72 K C 0.065 176.776 176.600 0.185 0.000 1.051 72 K CA 0.438 56.870 56.287 0.242 0.000 0.952 72 K CB -0.049 32.558 32.500 0.179 0.000 0.736 72 K HN 0.631 nan 8.250 nan 0.000 0.453 73 Y N 1.331 121.674 120.300 0.072 0.000 2.805 73 Y HA -0.078 4.472 4.550 -0.000 0.000 0.331 73 Y C 1.333 177.261 175.900 0.047 0.000 1.241 73 Y CA 1.359 59.488 58.100 0.049 0.000 1.546 73 Y CB 0.251 38.732 38.460 0.036 0.000 1.248 73 Y HN 0.446 nan 8.280 nan 0.000 0.559 74 G N 3.006 111.566 108.800 -0.399 0.000 2.234 74 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 74 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 74 G C 0.619 175.458 174.900 -0.101 0.000 0.987 74 G CA 0.143 45.099 45.100 -0.239 0.000 0.625 74 G HN 1.234 nan 8.290 nan 0.000 0.532 75 G N -0.877 107.894 108.800 -0.048 0.000 2.634 75 G HA2 0.553 4.513 3.960 -0.000 0.000 0.255 75 G HA3 0.553 4.513 3.960 -0.000 0.000 0.255 75 G C -0.212 174.670 174.900 -0.029 0.000 1.205 75 G CA 0.778 45.867 45.100 -0.017 0.000 0.884 75 G HN 0.765 nan 8.290 nan 0.000 0.549 76 T N 1.093 115.636 114.554 -0.018 0.000 2.890 76 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 76 T C -0.366 174.338 174.700 0.008 0.000 0.993 76 T CA -0.495 61.596 62.100 -0.014 0.000 0.979 76 T CB 1.686 70.540 68.868 -0.023 0.000 0.967 76 T HN 0.480 nan 8.240 nan 0.000 0.441 77 E N 2.790 123.002 120.200 0.020 0.000 2.384 77 E HA 0.223 4.573 4.350 -0.000 0.000 0.266 77 E C -0.506 176.125 176.600 0.052 0.000 1.012 77 E CA 0.034 56.461 56.400 0.045 0.000 0.901 77 E CB 0.640 30.367 29.700 0.044 0.000 0.967 77 E HN 0.388 nan 8.360 nan 0.000 0.435 78 I N 3.743 124.371 120.570 0.096 0.000 2.563 78 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 78 I C -0.107 176.130 176.117 0.201 0.000 1.123 78 I CA -0.473 60.885 61.300 0.097 0.000 1.059 78 I CB 1.553 39.575 38.000 0.038 0.000 1.229 78 I HN 0.263 nan 8.210 nan 0.000 0.442 79 K N 5.564 126.064 120.400 0.167 0.000 2.095 79 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 79 K C -1.324 175.453 176.600 0.295 0.000 0.977 79 K CA -0.751 55.676 56.287 0.232 0.000 0.900 79 K CB 2.480 35.067 32.500 0.146 0.000 1.060 79 K HN 0.544 nan 8.250 nan 0.000 0.449 80 Y N 1.090 121.485 120.300 0.158 0.000 2.357 80 Y HA 0.028 4.578 4.550 -0.000 0.000 0.319 80 Y C -0.617 175.355 175.900 0.121 0.000 1.225 80 Y CA -0.803 57.359 58.100 0.103 0.000 1.095 80 Y CB 1.136 39.628 38.460 0.053 0.000 1.302 80 Y HN 0.759 nan 8.280 nan 0.000 0.429 81 N N 3.927 122.564 118.700 -0.105 0.000 2.708 81 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 81 N C 0.874 176.359 175.510 -0.042 0.000 1.097 81 N CA 2.241 55.180 53.050 -0.185 0.000 0.710 81 N CB -1.015 37.247 38.487 -0.375 0.000 1.032 81 N HN 1.502 nan 8.380 nan 0.000 0.551 82 G N -0.955 107.861 108.800 0.026 0.000 2.363 82 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.238 82 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.238 82 G C 0.012 174.935 174.900 0.038 0.000 1.062 82 G CA 0.585 45.701 45.100 0.027 0.000 0.629 82 G HN 0.542 nan 8.290 nan 0.000 0.514 83 E N 1.736 121.971 120.200 0.059 0.000 2.360 83 E HA 0.450 4.800 4.350 -0.000 0.000 0.269 83 E C 0.066 176.665 176.600 -0.001 0.000 1.022 83 E CA 0.070 56.464 56.400 -0.011 0.000 0.887 83 E CB 0.371 30.056 29.700 -0.024 0.000 0.990 83 E HN 0.606 nan 8.360 nan 0.000 0.426 84 E N 2.089 122.200 120.200 -0.148 0.000 2.266 84 E HA 0.343 4.692 4.350 -0.000 0.000 0.277 84 E C -1.183 175.250 176.600 -0.278 0.000 1.018 84 E CA -0.251 56.103 56.400 -0.077 0.000 0.840 84 E CB 0.836 30.512 29.700 -0.039 0.000 1.082 84 E HN 0.317 nan 8.360 nan 0.000 0.395 85 Y N 0.876 121.196 120.300 0.034 0.000 2.609 85 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 85 Y C -0.961 174.931 175.900 -0.013 0.000 1.058 85 Y CA -1.217 56.889 58.100 0.008 0.000 1.055 85 Y CB 1.569 40.031 38.460 0.003 0.000 1.292 85 Y HN 0.390 nan 8.280 nan 0.000 0.476 86 L N 2.233 123.528 121.223 0.120 0.000 2.422 86 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 86 L C -1.636 175.217 176.870 -0.029 0.000 0.984 86 L CA -0.442 54.409 54.840 0.018 0.000 0.819 86 L CB 1.758 43.790 42.059 -0.045 0.000 1.330 86 L HN 0.538 nan 8.230 nan 0.000 0.410 87 I N 6.147 126.698 120.570 -0.031 0.000 2.355 87 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 87 I C -0.660 175.424 176.117 -0.055 0.000 0.999 87 I CA -0.536 60.735 61.300 -0.048 0.000 1.163 87 I CB 1.161 39.137 38.000 -0.040 0.000 1.316 87 I HN 0.520 nan 8.210 nan 0.000 0.454 88 L N 2.800 123.979 121.223 -0.072 0.000 2.341 88 L HA 0.712 5.052 4.340 -0.000 0.000 0.254 88 L C -0.239 176.608 176.870 -0.038 0.000 1.040 88 L CA -0.750 54.059 54.840 -0.051 0.000 0.837 88 L CB 1.929 43.952 42.059 -0.060 0.000 1.425 88 L HN 0.387 nan 8.230 nan 0.000 0.414 89 S N 0.126 115.819 115.700 -0.012 0.000 2.580 89 S HA 0.505 4.975 4.470 -0.000 0.000 0.274 89 S C 1.180 175.780 174.600 -0.001 0.000 1.329 89 S CA 0.103 58.300 58.200 -0.005 0.000 1.036 89 S CB 1.392 64.598 63.200 0.010 0.000 0.919 89 S HN 0.961 nan 8.310 nan 0.000 0.515 90 A N 4.648 127.464 122.820 -0.006 0.000 2.216 90 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 90 A C 2.034 179.628 177.584 0.016 0.000 1.160 90 A CA 0.827 52.863 52.037 -0.002 0.000 0.725 90 A CB -0.356 18.637 19.000 -0.011 0.000 0.784 90 A HN 0.923 nan 8.150 nan 0.000 0.472 91 R N -0.547 119.967 120.500 0.022 0.000 2.236 91 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 91 R C 0.416 176.746 176.300 0.050 0.000 1.036 91 R CA 0.937 57.056 56.100 0.032 0.000 1.001 91 R CB -0.050 30.269 30.300 0.032 0.000 0.896 91 R HN 0.336 nan 8.270 nan 0.000 0.464 92 D N 0.005 120.442 120.400 0.062 0.000 2.348 92 D HA 0.010 4.650 4.640 -0.000 0.000 0.211 92 D C 0.015 176.389 176.300 0.123 0.000 0.998 92 D CA 0.425 54.484 54.000 0.098 0.000 0.873 92 D CB 0.415 41.285 40.800 0.116 0.000 0.925 92 D HN -0.117 nan 8.370 nan 0.000 0.524 93 V N 2.137 122.110 119.914 0.097 0.000 2.470 93 V HA 0.074 4.194 4.120 -0.000 0.000 0.276 93 V C 1.615 177.759 176.094 0.084 0.000 1.040 93 V CA -0.046 62.324 62.300 0.116 0.000 1.008 93 V CB 1.324 33.192 31.823 0.075 0.000 0.990 93 V HN 0.012 nan 8.190 nan 0.000 0.477 94 L N 3.767 125.041 121.223 0.085 0.000 2.130 94 L HA 0.435 4.775 4.340 -0.000 0.000 0.200 94 L C 1.027 177.920 176.870 0.038 0.000 1.075 94 L CA 1.323 56.192 54.840 0.049 0.000 0.768 94 L CB -0.141 41.938 42.059 0.033 0.000 0.933 94 L HN 0.776 nan 8.230 nan 0.000 0.451 95 A N -1.070 121.775 122.820 0.042 0.000 2.588 95 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 95 A C -1.491 176.116 177.584 0.039 0.000 1.136 95 A CA -0.410 51.645 52.037 0.031 0.000 0.681 95 A CB 1.503 20.515 19.000 0.019 0.000 1.282 95 A HN -0.203 nan 8.150 nan 0.000 0.421 96 V N 0.722 120.654 119.914 0.029 0.000 2.459 96 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 96 V C -0.505 175.603 176.094 0.022 0.000 1.029 96 V CA -0.528 61.790 62.300 0.030 0.000 0.874 96 V CB 1.512 33.349 31.823 0.023 0.000 0.985 96 V HN 0.655 nan 8.190 nan 0.000 0.438 97 V N 4.709 124.637 119.914 0.024 0.000 2.350 97 V HA 0.577 4.697 4.120 -0.000 0.000 0.276 97 V C 0.258 176.361 176.094 0.015 0.000 1.028 97 V CA -0.219 62.091 62.300 0.016 0.000 0.860 97 V CB 1.380 33.211 31.823 0.015 0.000 0.990 97 V HN 1.014 nan 8.190 nan 0.000 0.453 98 S N 4.369 120.075 115.700 0.011 0.000 2.566 98 S HA 0.911 5.381 4.470 -0.000 0.000 0.298 98 S C -0.722 173.882 174.600 0.007 0.000 1.083 98 S CA -1.030 57.176 58.200 0.009 0.000 0.978 98 S CB 2.505 65.710 63.200 0.008 0.000 1.073 98 S HN 0.834 nan 8.310 nan 0.000 0.491 99 K N 0.000 120.404 120.400 0.006 0.000 2.780 99 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.004 0.000 0.838 99 K CB 0.000 32.502 32.500 0.004 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543