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 2hd3_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSET SPVDLCVIGI VDEVVSGGQV IFHKL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.555 176.600 -0.075 0.000 0.988 2 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 2 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 3 L N 1.300 122.459 121.223 -0.108 0.000 2.360 3 L HA 0.812 5.152 4.340 0.000 0.000 0.271 3 L C -0.428 176.295 176.870 -0.245 0.000 1.057 3 L CA -0.069 54.679 54.840 -0.154 0.000 0.803 3 L CB 1.533 43.492 42.059 -0.168 0.000 1.207 3 L HN 0.992 nan 8.230 nan 0.000 0.445 4 A N 2.756 125.397 122.820 -0.298 0.000 2.536 4 A HA 0.741 5.061 4.320 0.000 0.000 0.293 4 A C -1.779 175.567 177.584 -0.396 0.000 1.119 4 A CA -0.483 51.345 52.037 -0.348 0.000 0.654 4 A CB 1.388 20.268 19.000 -0.200 0.000 1.291 4 A HN 0.331 nan 8.150 nan 0.000 0.439 5 V N -0.170 119.542 119.914 -0.337 0.000 2.769 5 V HA 0.565 4.685 4.120 0.000 0.000 0.312 5 V C -0.295 175.761 176.094 -0.064 0.000 1.061 5 V CA -0.787 61.393 62.300 -0.200 0.000 0.931 5 V CB 1.755 33.458 31.823 -0.201 0.000 1.010 5 V HN 0.749 nan 8.190 nan 0.000 0.433 6 V N 3.054 122.979 119.914 0.018 0.000 2.405 6 V HA 0.189 4.309 4.120 0.000 0.000 0.264 6 V C 1.366 177.479 176.094 0.032 0.000 1.048 6 V CA 0.629 62.942 62.300 0.023 0.000 0.966 6 V CB 0.781 32.631 31.823 0.046 0.000 1.015 6 V HN 1.151 nan 8.190 nan 0.000 0.477 7 T N 0.896 115.457 114.554 0.011 0.000 3.060 7 T HA 0.522 4.872 4.350 0.000 0.000 0.249 7 T C 0.767 175.477 174.700 0.017 0.000 1.079 7 T CA 0.461 62.570 62.100 0.015 0.000 1.013 7 T CB 0.556 69.423 68.868 -0.001 0.000 0.975 7 T HN 1.049 nan 8.240 nan 0.000 0.518 8 G N 0.611 109.419 108.800 0.014 0.000 2.360 8 G HA2 0.493 4.453 3.960 0.000 0.000 0.276 8 G HA3 0.493 4.453 3.960 0.000 0.000 0.276 8 G C -2.308 172.598 174.900 0.011 0.000 1.256 8 G CA -0.562 44.546 45.100 0.014 0.000 0.890 8 G HN 0.624 nan 8.290 nan 0.000 0.486 9 Q N -0.934 118.871 119.800 0.009 0.000 2.391 9 Q HA 0.697 5.037 4.340 0.000 0.000 0.279 9 Q C -1.826 174.176 176.000 0.004 0.000 1.028 9 Q CA -0.879 54.928 55.803 0.008 0.000 0.836 9 Q CB 2.373 31.120 28.738 0.014 0.000 1.414 9 Q HN 0.469 nan 8.270 nan 0.000 0.397 10 I N 1.143 121.713 120.570 0.000 0.000 2.498 10 I HA 0.417 4.587 4.170 0.000 0.000 0.301 10 I C -0.651 175.467 176.117 0.001 0.000 0.984 10 I CA -0.807 60.492 61.300 -0.002 0.000 1.204 10 I CB 2.095 40.090 38.000 -0.009 0.000 1.362 10 I HN 0.477 nan 8.210 nan 0.000 0.471 11 V N 4.789 124.705 119.914 0.003 0.000 2.407 11 V HA 0.326 4.446 4.120 0.000 0.000 0.291 11 V C -0.920 175.176 176.094 0.002 0.000 1.018 11 V CA -0.447 61.856 62.300 0.006 0.000 0.842 11 V CB 1.393 33.223 31.823 0.012 0.000 0.996 11 V HN 0.802 nan 8.190 nan 0.000 0.426 12 C N 3.909 123.208 119.300 -0.002 0.000 2.362 12 C HA 0.296 4.756 4.460 0.000 0.000 0.309 12 C C 1.793 176.782 174.990 -0.003 0.000 1.110 12 C CA -0.356 58.660 59.018 -0.003 0.000 1.485 12 C CB 0.489 28.224 27.740 -0.008 0.000 1.949 12 C HN 0.981 nan 8.230 nan 0.000 0.419 13 T N 1.006 115.564 114.554 0.006 0.000 2.821 13 T HA -0.056 4.294 4.350 0.000 0.000 0.267 13 T C 0.857 175.566 174.700 0.016 0.000 1.046 13 T CA 1.248 63.356 62.100 0.013 0.000 1.139 13 T CB 0.096 68.976 68.868 0.021 0.000 0.871 13 T HN 0.494 nan 8.240 nan 0.000 0.454 14 V N 4.257 124.179 119.914 0.013 0.000 2.318 14 V HA 0.478 4.598 4.120 0.000 0.000 0.271 14 V C 0.135 176.232 176.094 0.004 0.000 1.030 14 V CA -0.754 61.555 62.300 0.015 0.000 0.844 14 V CB 0.176 32.003 31.823 0.008 0.000 1.015 14 V HN 0.429 nan 8.190 nan 0.000 0.460 15 R N 2.580 123.086 120.500 0.011 0.000 2.781 15 R HA 0.486 4.826 4.340 0.000 0.000 0.269 15 R C -0.635 175.672 176.300 0.012 0.000 1.025 15 R CA -0.967 55.140 56.100 0.013 0.000 0.914 15 R CB 1.249 31.555 30.300 0.011 0.000 1.236 15 R HN 0.579 nan 8.270 nan 0.000 0.465 16 H N 1.460 120.483 119.070 -0.078 0.000 3.034 16 H HA -0.007 4.549 4.556 0.000 0.000 0.324 16 H C 0.440 175.759 175.328 -0.016 0.000 1.015 16 H CA 0.793 56.772 56.048 -0.114 0.000 1.429 16 H CB 0.729 30.451 29.762 -0.068 0.000 1.429 16 H HN 0.613 nan 8.280 nan 0.000 0.585 17 H N 3.341 122.421 119.070 0.016 0.000 2.456 17 H HA -0.096 4.460 4.556 0.000 0.000 0.296 17 H C 2.114 177.570 175.328 0.213 0.000 1.079 17 H CA 1.102 57.194 56.048 0.073 0.000 1.322 17 H CB -0.490 29.265 29.762 -0.012 0.000 1.388 17 H HN 0.809 nan 8.280 nan 0.000 0.538 18 G N 0.300 109.476 108.800 0.627 0.000 2.586 18 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 18 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 18 G C 1.547 176.590 174.900 0.238 0.000 1.128 18 G CA 0.149 45.468 45.100 0.365 0.000 0.774 18 G HN 0.346 nan 8.290 nan 0.000 0.543 19 L N -0.733 120.623 121.223 0.221 0.000 2.509 19 L HA 0.331 4.671 4.340 0.000 0.000 0.222 19 L C 2.227 179.191 176.870 0.157 0.000 1.123 19 L CA 0.271 55.199 54.840 0.147 0.000 0.856 19 L CB -0.274 41.819 42.059 0.057 0.000 0.985 19 L HN 0.381 nan 8.230 nan 0.000 0.456 20 A N 0.741 123.648 122.820 0.145 0.000 5.277 20 A HA -0.403 3.917 4.320 0.000 0.000 0.304 20 A C 0.912 178.518 177.584 0.038 0.000 1.976 20 A CA 1.922 54.044 52.037 0.141 0.000 0.715 20 A CB -1.136 17.955 19.000 0.152 0.000 1.275 20 A HN 0.525 nan 8.150 nan 0.000 0.367 21 H N 0.547 119.664 119.070 0.079 0.000 3.182 21 H HA 0.301 4.857 4.556 0.000 0.000 0.254 21 H C -0.605 174.761 175.328 0.064 0.000 1.197 21 H CA 0.090 56.175 56.048 0.062 0.000 1.061 21 H CB 0.284 30.070 29.762 0.040 0.000 1.722 21 H HN 0.570 nan 8.280 nan 0.000 0.662 22 D N 1.076 121.562 120.400 0.143 0.000 2.390 22 D HA -0.000 4.640 4.640 0.000 0.000 0.236 22 D C 0.562 176.905 176.300 0.071 0.000 1.189 22 D CA 0.421 54.495 54.000 0.123 0.000 0.887 22 D CB 1.026 41.934 40.800 0.180 0.000 1.198 22 D HN 0.053 nan 8.370 nan 0.000 0.444 23 K N 0.358 120.794 120.400 0.060 0.000 2.202 23 K HA 0.383 4.704 4.320 0.000 0.000 0.264 23 K C -0.596 176.011 176.600 0.011 0.000 1.010 23 K CA -0.267 56.041 56.287 0.036 0.000 0.940 23 K CB 0.535 33.058 32.500 0.039 0.000 0.983 23 K HN 0.242 nan 8.250 nan 0.000 0.475 24 L N 4.728 125.952 121.223 0.001 0.000 2.316 24 L HA 0.417 4.757 4.340 0.000 0.000 0.280 24 L C -0.609 176.256 176.870 -0.009 0.000 1.006 24 L CA -0.413 54.418 54.840 -0.016 0.000 0.836 24 L CB 0.571 42.617 42.059 -0.021 0.000 1.221 24 L HN 0.377 nan 8.230 nan 0.000 0.418 31 D N 6.828 127.127 120.400 -0.168 0.000 2.398 31 D HA 0.224 4.864 4.640 0.000 0.000 0.247 31 D C -1.759 174.499 176.300 -0.071 0.000 1.227 31 D CA -1.581 52.362 54.000 -0.095 0.000 0.980 31 D CB 0.329 41.095 40.800 -0.057 0.000 1.106 31 D HN 0.278 nan 8.370 nan 0.000 0.493 32 P HA -0.168 nan 4.420 nan 0.000 0.221 32 P C 0.863 178.181 177.300 0.030 0.000 1.145 32 P CA 1.220 64.318 63.100 -0.004 0.000 0.795 32 P CB 0.263 31.963 31.700 0.000 0.000 0.775 33 Q N 0.132 119.951 119.800 0.032 0.000 2.222 33 Q HA 0.349 4.689 4.340 0.000 0.000 0.206 33 Q C 0.708 176.783 176.000 0.124 0.000 0.877 33 Q CA 0.210 56.054 55.803 0.069 0.000 0.958 33 Q CB -1.005 27.764 28.738 0.053 0.000 1.075 33 Q HN 0.232 nan 8.270 nan 0.000 0.483 34 G N 1.806 110.683 108.800 0.128 0.000 2.333 34 G HA2 -0.243 3.717 3.960 0.000 0.000 0.296 34 G HA3 -0.243 3.717 3.960 0.000 0.000 0.296 34 G C -0.760 174.260 174.900 0.200 0.000 1.059 34 G CA 0.244 45.514 45.100 0.283 0.000 1.050 34 G HN 0.364 nan 8.290 nan 0.000 0.508 35 N N 0.388 119.083 118.700 -0.007 0.000 2.324 35 N HA 0.415 5.155 4.740 0.000 0.000 0.285 35 N C -3.005 172.446 175.510 -0.100 0.000 1.076 35 N CA -1.280 51.770 53.050 0.000 0.000 0.864 35 N CB 3.083 41.591 38.487 0.034 0.000 1.632 35 N HN 0.116 nan 8.380 nan 0.000 0.478 36 P HA 0.047 nan 4.420 nan 0.000 0.271 36 P C -0.483 176.772 177.300 -0.076 0.000 1.233 36 P CA 0.165 63.195 63.100 -0.117 0.000 0.764 36 P CB 1.015 32.669 31.700 -0.078 0.000 0.825 37 D N 3.679 124.025 120.400 -0.089 0.000 2.714 37 D HA 0.150 4.790 4.640 0.000 0.000 0.259 37 D C 1.587 177.855 176.300 -0.053 0.000 1.242 37 D CA 0.513 54.476 54.000 -0.062 0.000 1.106 37 D CB -0.808 39.953 40.800 -0.065 0.000 0.931 37 D HN 0.343 nan 8.370 nan 0.000 0.231 38 G N -1.874 106.895 108.800 -0.052 0.000 2.659 38 G HA2 -0.008 3.952 3.960 0.000 0.000 0.197 38 G HA3 -0.008 3.952 3.960 0.000 0.000 0.197 38 G C -0.018 174.853 174.900 -0.048 0.000 1.099 38 G CA -0.311 44.763 45.100 -0.043 0.000 0.759 38 G HN 0.156 nan 8.290 nan 0.000 0.715 39 Q N 0.995 120.762 119.800 -0.055 0.000 2.436 39 Q HA 0.089 4.429 4.340 0.000 0.000 0.292 39 Q C -0.302 175.662 176.000 -0.060 0.000 1.229 39 Q CA 0.246 56.016 55.803 -0.056 0.000 1.008 39 Q CB -0.422 28.278 28.738 -0.063 0.000 1.220 39 Q HN 0.252 nan 8.270 nan 0.000 0.432 40 C N 1.965 121.236 119.300 -0.049 0.000 2.417 40 C HA 0.945 5.405 4.460 0.000 0.000 0.324 40 C C 0.451 175.415 174.990 -0.042 0.000 1.240 40 C CA -0.328 58.662 59.018 -0.047 0.000 1.632 40 C CB 1.120 28.837 27.740 -0.038 0.000 2.241 40 C HN 0.906 nan 8.230 nan 0.000 0.499 41 A N 2.531 125.325 122.820 -0.044 0.000 2.529 41 A HA 0.917 5.237 4.320 0.000 0.000 0.296 41 A C -1.677 175.883 177.584 -0.040 0.000 1.205 41 A CA -0.370 51.642 52.037 -0.041 0.000 0.671 41 A CB 0.818 19.791 19.000 -0.045 0.000 1.301 41 A HN 0.639 nan 8.150 nan 0.000 0.450 42 V N 0.192 120.081 119.914 -0.041 0.000 2.487 42 V HA 0.740 4.860 4.120 0.000 0.000 0.298 42 V C 0.208 176.272 176.094 -0.049 0.000 1.028 42 V CA -0.033 62.243 62.300 -0.040 0.000 0.860 42 V CB 1.045 32.846 31.823 -0.038 0.000 0.991 42 V HN 1.515 nan 8.190 nan 0.000 0.427 43 A N 4.403 127.195 122.820 -0.047 0.000 2.374 43 A HA 0.886 5.206 4.320 0.000 0.000 0.317 43 A C -0.907 176.643 177.584 -0.058 0.000 1.094 43 A CA -0.665 51.338 52.037 -0.055 0.000 0.765 43 A CB 1.406 20.379 19.000 -0.045 0.000 1.268 43 A HN 0.769 nan 8.150 nan 0.000 0.438 44 I N 1.084 121.601 120.570 -0.089 0.000 2.581 44 I HA 0.438 4.608 4.170 0.000 0.000 0.288 44 I C -0.547 175.552 176.117 -0.030 0.000 1.047 44 I CA 0.260 61.501 61.300 -0.098 0.000 1.374 44 I CB 1.006 38.849 38.000 -0.260 0.000 1.423 44 I HN 0.638 nan 8.210 nan 0.000 0.549 45 D N 4.364 124.771 120.400 0.012 0.000 2.780 45 D HA 0.391 5.031 4.640 0.000 0.000 0.242 45 D C -0.651 175.696 176.300 0.077 0.000 1.135 45 D CA -0.434 53.592 54.000 0.044 0.000 0.859 45 D CB 1.098 41.918 40.800 0.032 0.000 1.530 45 D HN 0.685 nan 8.370 nan 0.000 0.493 46 N N 2.483 121.234 118.700 0.085 0.000 2.217 46 N HA 0.150 4.890 4.740 0.000 0.000 0.239 46 N C 0.722 176.265 175.510 0.056 0.000 1.330 46 N CA -0.183 52.917 53.050 0.082 0.000 0.838 46 N CB 0.356 38.905 38.487 0.103 0.000 1.287 46 N HN 0.375 nan 8.380 nan 0.000 0.498 47 I N -3.781 116.819 120.570 0.050 0.000 4.154 47 I HA 0.532 4.702 4.170 0.000 0.000 0.334 47 I C 0.678 176.818 176.117 0.039 0.000 1.371 47 I CA -0.208 61.116 61.300 0.040 0.000 1.110 47 I CB 0.434 38.457 38.000 0.038 0.000 1.085 47 I HN 0.038 nan 8.210 nan 0.000 0.398 48 G N 2.460 111.285 108.800 0.042 0.000 2.368 48 G HA2 -0.086 3.874 3.960 0.000 0.000 0.290 48 G HA3 -0.086 3.874 3.960 0.000 0.000 0.290 48 G C 0.120 175.045 174.900 0.042 0.000 1.098 48 G CA 0.018 45.142 45.100 0.040 0.000 1.073 48 G HN 0.914 nan 8.290 nan 0.000 0.511 49 A N 0.067 122.914 122.820 0.045 0.000 2.328 49 A HA 0.880 5.200 4.320 0.000 0.000 0.284 49 A C 1.023 178.638 177.584 0.051 0.000 1.160 49 A CA 0.595 52.662 52.037 0.051 0.000 0.818 49 A CB 1.034 20.064 19.000 0.050 0.000 1.087 49 A HN 1.813 nan 8.150 nan 0.000 0.504 50 G N 0.071 108.907 108.800 0.060 0.000 2.511 50 G HA2 0.487 4.447 3.960 0.000 0.000 0.316 50 G HA3 0.487 4.447 3.960 0.000 0.000 0.316 50 G C 0.154 175.095 174.900 0.068 0.000 1.210 50 G CA 0.021 45.156 45.100 0.058 0.000 0.969 50 G HN 0.873 nan 8.290 nan 0.000 0.492 51 T N -1.474 113.116 114.554 0.060 0.000 2.799 51 T HA 0.449 4.799 4.350 0.000 0.000 0.296 51 T C 1.402 176.155 174.700 0.089 0.000 0.947 51 T CA 1.375 63.514 62.100 0.065 0.000 1.141 51 T CB 0.043 68.941 68.868 0.050 0.000 0.891 51 T HN 2.008 nan 8.240 nan 0.000 0.533 52 G N 3.863 112.733 108.800 0.117 0.000 2.231 52 G HA2 -0.154 3.806 3.960 0.000 0.000 0.206 52 G HA3 -0.154 3.806 3.960 0.000 0.000 0.206 52 G C -0.082 174.971 174.900 0.256 0.000 0.996 52 G CA -0.084 45.116 45.100 0.167 0.000 0.645 52 G HN 0.726 nan 8.290 nan 0.000 0.498 53 E N -0.323 120.012 120.200 0.224 0.000 2.319 53 E HA 0.450 4.800 4.350 0.000 0.000 0.268 53 E C -0.341 176.464 176.600 0.341 0.000 1.050 53 E CA -0.848 55.723 56.400 0.284 0.000 0.878 53 E CB 0.807 30.619 29.700 0.188 0.000 1.066 53 E HN 0.233 nan 8.360 nan 0.000 0.406 54 W N 1.953 123.224 121.300 -0.048 0.000 2.313 54 W HA 0.341 5.001 4.660 0.000 0.000 0.328 54 W C -0.065 176.386 176.519 -0.113 0.000 1.197 54 W CA -0.534 56.672 57.345 -0.231 0.000 1.235 54 W CB 0.559 29.622 29.460 -0.662 0.000 1.158 54 W HN 0.241 nan 8.180 nan 0.000 0.578 55 V N 0.606 120.567 119.914 0.077 0.000 3.156 55 V HA 0.690 4.810 4.120 0.000 0.000 0.310 55 V C -1.658 174.437 176.094 0.003 0.000 1.234 55 V CA -1.416 60.911 62.300 0.044 0.000 1.065 55 V CB 1.890 33.728 31.823 0.025 0.000 1.088 55 V HN 0.178 nan 8.190 nan 0.000 0.451 56 L N 1.502 122.729 121.223 0.007 0.000 2.319 56 L HA 0.683 5.023 4.340 0.000 0.000 0.281 56 L C -0.598 176.264 176.870 -0.013 0.000 1.005 56 L CA -0.172 54.664 54.840 -0.006 0.000 0.828 56 L CB 1.072 43.137 42.059 0.010 0.000 1.227 56 L HN 0.658 nan 8.230 nan 0.000 0.415 57 L N 4.479 125.685 121.223 -0.029 0.000 2.334 57 L HA 0.723 5.063 4.340 0.000 0.000 0.275 57 L C -0.417 176.439 176.870 -0.024 0.000 1.036 57 L CA -0.899 53.924 54.840 -0.028 0.000 0.807 57 L CB 2.031 44.064 42.059 -0.043 0.000 1.231 57 L HN 0.315 nan 8.230 nan 0.000 0.438 58 V N 1.468 121.371 119.914 -0.019 0.000 2.864 58 V HA 0.758 4.878 4.120 0.000 0.000 0.314 58 V C -0.283 175.799 176.094 -0.021 0.000 1.073 58 V CA -0.122 62.169 62.300 -0.015 0.000 0.956 58 V CB 2.466 34.287 31.823 -0.005 0.000 1.023 58 V HN 0.975 nan 8.190 nan 0.000 0.435 59 S N 3.449 119.137 115.700 -0.021 0.000 2.709 59 S HA 0.990 5.460 4.470 0.000 0.000 0.302 59 S C 0.352 174.940 174.600 -0.020 0.000 1.127 59 S CA 0.025 58.210 58.200 -0.025 0.000 0.905 59 S CB 1.301 64.483 63.200 -0.029 0.000 1.151 59 S HN 2.500 nan 8.310 nan 0.000 0.510 60 G N 1.541 110.327 108.800 -0.023 0.000 2.552 60 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 60 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 60 G C 1.024 175.916 174.900 -0.014 0.000 1.234 60 G CA 1.285 46.373 45.100 -0.019 0.000 0.944 60 G HN 2.086 nan 8.290 nan 0.000 0.568 61 S N -0.886 114.809 115.700 -0.009 0.000 2.399 61 S HA -0.033 4.437 4.470 0.000 0.000 0.231 61 S C 2.374 176.975 174.600 0.002 0.000 1.022 61 S CA 2.204 60.402 58.200 -0.003 0.000 0.983 61 S CB -0.427 62.772 63.200 -0.002 0.000 0.803 61 S HN 1.343 nan 8.310 nan 0.000 0.480 62 S N 1.999 117.699 115.700 -0.000 0.000 2.440 62 S HA 0.088 4.558 4.470 0.000 0.000 0.238 62 S C 2.117 176.722 174.600 0.009 0.000 1.010 62 S CA 1.003 59.205 58.200 0.004 0.000 0.972 62 S CB -0.628 62.571 63.200 -0.001 0.000 0.774 62 S HN 0.815 nan 8.310 nan 0.000 0.501 63 A N 1.924 124.747 122.820 0.004 0.000 1.878 63 A HA 0.055 4.375 4.320 0.000 0.000 0.213 63 A C 2.117 179.722 177.584 0.035 0.000 1.192 63 A CA 0.560 52.602 52.037 0.008 0.000 0.619 63 A CB -0.362 18.628 19.000 -0.018 0.000 0.837 63 A HN 0.349 nan 8.150 nan 0.000 0.446 64 R N -0.557 119.959 120.500 0.026 0.000 2.094 64 R HA -0.173 4.167 4.340 0.000 0.000 0.239 64 R C 2.439 178.787 176.300 0.081 0.000 1.137 64 R CA 1.666 57.800 56.100 0.057 0.000 0.943 64 R CB -0.394 29.922 30.300 0.027 0.000 0.850 64 R HN 0.502 nan 8.270 nan 0.000 0.433 65 Q N 0.187 120.014 119.800 0.045 0.000 2.020 65 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 65 Q C 2.179 178.204 176.000 0.040 0.000 0.982 65 Q CA 1.772 57.595 55.803 0.033 0.000 0.838 65 Q CB -0.426 28.323 28.738 0.018 0.000 0.899 65 Q HN 0.362 nan 8.270 nan 0.000 0.423 66 A N 0.389 123.238 122.820 0.047 0.000 2.186 66 A HA -0.221 4.099 4.320 0.000 0.000 0.219 66 A C 1.857 179.496 177.584 0.091 0.000 1.159 66 A CA 1.676 53.743 52.037 0.051 0.000 0.680 66 A CB -0.664 18.361 19.000 0.042 0.000 0.787 66 A HN 0.518 nan 8.150 nan 0.000 0.467 67 H N -1.649 117.418 119.070 -0.004 0.000 2.284 67 H HA 0.072 4.628 4.556 0.000 0.000 0.314 67 H C 1.892 177.222 175.328 0.003 0.000 1.058 67 H CA 1.662 57.709 56.048 -0.003 0.000 1.394 67 H CB 0.305 30.061 29.762 -0.010 0.000 1.431 67 H HN 0.401 nan 8.280 nan 0.000 0.537 68 K N -0.091 120.193 120.400 -0.193 0.000 2.826 68 K HA 0.121 4.441 4.320 0.000 0.000 0.195 68 K C -0.248 176.308 176.600 -0.074 0.000 1.516 68 K CA 0.860 57.008 56.287 -0.232 0.000 1.213 68 K CB 0.559 32.838 32.500 -0.368 0.000 1.762 68 K HN 0.419 nan 8.250 nan 0.000 0.583 69 S N -1.318 114.372 115.700 -0.016 0.000 2.761 69 S HA 0.313 4.783 4.470 0.000 0.000 0.290 69 S C -0.305 174.311 174.600 0.025 0.000 1.222 69 S CA -0.660 57.543 58.200 0.005 0.000 0.954 69 S CB 0.363 63.563 63.200 -0.000 0.000 1.281 69 S HN -0.045 nan 8.310 nan 0.000 0.527 70 E N 0.931 121.142 120.200 0.018 0.000 2.502 70 E HA 0.157 4.507 4.350 0.000 0.000 0.194 70 E C 0.799 177.410 176.600 0.019 0.000 1.062 70 E CA 0.704 57.114 56.400 0.017 0.000 0.867 70 E CB -0.247 29.460 29.700 0.012 0.000 0.888 70 E HN 0.672 nan 8.360 nan 0.000 0.510 71 T N -0.691 113.880 114.554 0.028 0.000 3.037 71 T HA 0.054 4.404 4.350 0.000 0.000 0.252 71 T C 0.936 175.653 174.700 0.029 0.000 1.073 71 T CA -0.104 62.014 62.100 0.032 0.000 1.091 71 T CB 0.255 69.149 68.868 0.044 0.000 0.935 71 T HN -0.071 nan 8.240 nan 0.000 0.488 72 S N 4.102 119.840 115.700 0.062 0.000 2.673 72 S HA 0.058 4.528 4.470 0.000 0.000 0.308 72 S C -1.962 172.620 174.600 -0.030 0.000 1.246 72 S CA -0.526 57.740 58.200 0.110 0.000 1.077 72 S CB 0.289 63.673 63.200 0.306 0.000 0.814 72 S HN 0.323 nan 8.310 nan 0.000 0.503 73 P HA 0.157 nan 4.420 nan 0.000 0.220 73 P C -0.455 176.727 177.300 -0.198 0.000 1.778 73 P CA -0.081 62.870 63.100 -0.248 0.000 0.912 73 P CB -0.515 30.840 31.700 -0.574 0.000 1.861 74 V N -1.432 118.392 119.914 -0.150 0.000 2.962 74 V HA 0.619 4.739 4.120 0.000 0.000 0.313 74 V C -0.046 175.990 176.094 -0.096 0.000 1.099 74 V CA -0.941 61.268 62.300 -0.152 0.000 0.971 74 V CB 2.464 34.144 31.823 -0.239 0.000 1.028 74 V HN 0.023 nan 8.190 nan 0.000 0.430 75 D N 1.774 122.123 120.400 -0.085 0.000 2.540 75 D HA 0.336 4.976 4.640 0.000 0.000 0.229 75 D C -0.164 176.103 176.300 -0.055 0.000 1.250 75 D CA 0.051 54.016 54.000 -0.059 0.000 0.817 75 D CB 0.821 41.591 40.800 -0.051 0.000 1.060 75 D HN 0.572 nan 8.370 nan 0.000 0.508 76 L N 0.481 121.664 121.223 -0.067 0.000 2.639 76 L HA 0.448 4.788 4.340 0.000 0.000 0.264 76 L C -2.118 174.713 176.870 -0.064 0.000 0.948 76 L CA -0.649 54.157 54.840 -0.057 0.000 0.912 76 L CB 1.708 43.734 42.059 -0.056 0.000 1.294 76 L HN 0.218 nan 8.230 nan 0.000 0.412 77 C N 4.533 123.808 119.300 -0.043 0.000 2.609 77 C HA 0.575 5.035 4.460 0.000 0.000 0.313 77 C C -0.463 174.523 174.990 -0.008 0.000 1.175 77 C CA -0.494 58.506 59.018 -0.030 0.000 1.434 77 C CB 1.902 29.636 27.740 -0.009 0.000 2.005 77 C HN 0.636 nan 8.230 nan 0.000 0.471 78 V N 8.391 128.305 119.914 0.000 0.000 2.470 78 V HA 0.380 4.500 4.120 0.000 0.000 0.276 78 V C 0.708 176.816 176.094 0.023 0.000 1.040 78 V CA 0.452 62.757 62.300 0.009 0.000 1.008 78 V CB 0.817 32.647 31.823 0.013 0.000 0.990 78 V HN 0.833 nan 8.190 nan 0.000 0.477 79 I N 4.723 125.304 120.570 0.019 0.000 4.025 79 I HA 0.765 4.936 4.170 0.000 0.000 0.336 79 I C 0.548 176.680 176.117 0.024 0.000 1.390 79 I CA 0.147 61.461 61.300 0.024 0.000 1.099 79 I CB 0.175 38.186 38.000 0.019 0.000 1.049 79 I HN 0.697 nan 8.210 nan 0.000 0.394 80 G N 1.430 110.246 108.800 0.027 0.000 2.579 80 G HA2 0.558 4.518 3.960 0.000 0.000 0.292 80 G HA3 0.558 4.518 3.960 0.000 0.000 0.292 80 G C -1.615 173.311 174.900 0.043 0.000 1.484 80 G CA -0.653 44.466 45.100 0.033 0.000 0.813 80 G HN 0.103 nan 8.290 nan 0.000 0.515 81 I N 1.652 122.253 120.570 0.051 0.000 2.382 81 I HA 0.256 4.426 4.170 0.000 0.000 0.285 81 I C 0.204 176.371 176.117 0.083 0.000 1.007 81 I CA -0.999 60.343 61.300 0.071 0.000 1.142 81 I CB 1.821 39.860 38.000 0.065 0.000 1.289 81 I HN 0.186 nan 8.210 nan 0.000 0.453 82 V N 5.936 125.919 119.914 0.117 0.000 2.540 82 V HA -0.041 4.079 4.120 0.000 0.000 0.297 82 V C 0.920 177.112 176.094 0.163 0.000 1.024 82 V CA 0.308 62.691 62.300 0.139 0.000 1.105 82 V CB 0.365 32.292 31.823 0.173 0.000 0.938 82 V HN 0.726 nan 8.190 nan 0.000 0.482 83 D N 3.016 123.454 120.400 0.063 0.000 2.201 83 D HA 0.067 4.707 4.640 0.000 0.000 0.209 83 D C 0.780 176.964 176.300 -0.194 0.000 0.961 83 D CA 0.959 54.916 54.000 -0.072 0.000 0.861 83 D CB 0.738 41.470 40.800 -0.113 0.000 0.997 83 D HN 0.932 nan 8.370 nan 0.000 0.486 84 E N -0.915 119.253 120.200 -0.053 0.000 2.409 84 E HA 0.421 4.771 4.350 0.000 0.000 0.280 84 E C -1.676 174.981 176.600 0.096 0.000 1.079 84 E CA -0.785 55.590 56.400 -0.042 0.000 0.840 84 E CB 1.686 31.233 29.700 -0.256 0.000 1.309 84 E HN -0.251 nan 8.360 nan 0.000 0.447 85 V N 1.012 121.007 119.914 0.135 0.000 2.638 85 V HA 0.495 4.615 4.120 0.000 0.000 0.306 85 V C -0.655 175.501 176.094 0.104 0.000 1.052 85 V CA -0.760 61.623 62.300 0.138 0.000 0.885 85 V CB 1.737 33.688 31.823 0.214 0.000 0.999 85 V HN 0.596 nan 8.190 nan 0.000 0.424 86 V N 2.791 122.755 119.914 0.083 0.000 2.628 86 V HA 0.649 4.769 4.120 0.000 0.000 0.306 86 V C 0.397 176.530 176.094 0.065 0.000 1.045 86 V CA 0.136 62.476 62.300 0.066 0.000 0.905 86 V CB 1.832 33.684 31.823 0.048 0.000 0.997 86 V HN 0.959 nan 8.190 nan 0.000 0.436 87 S N 3.027 118.762 115.700 0.059 0.000 3.252 87 S HA 0.315 4.785 4.470 0.000 0.000 0.175 87 S C 1.363 175.986 174.600 0.039 0.000 0.799 87 S CA 0.603 58.835 58.200 0.053 0.000 0.985 87 S CB 0.156 63.391 63.200 0.060 0.000 1.036 87 S HN 1.022 nan 8.310 nan 0.000 0.821 88 G N 0.144 108.965 108.800 0.036 0.000 3.353 88 G HA2 0.432 4.392 3.960 0.000 0.000 0.247 88 G HA3 0.432 4.392 3.960 0.000 0.000 0.247 88 G C 0.932 175.847 174.900 0.024 0.000 1.025 88 G CA 0.261 45.378 45.100 0.027 0.000 1.863 88 G HN 1.437 nan 8.290 nan 0.000 0.635 89 G N -0.430 108.385 108.800 0.026 0.000 2.168 89 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 89 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 89 G C 0.208 175.121 174.900 0.022 0.000 0.997 89 G CA 0.122 45.235 45.100 0.022 0.000 0.708 89 G HN 0.593 nan 8.290 nan 0.000 0.520 90 Q N -0.310 119.506 119.800 0.027 0.000 2.309 90 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 90 Q C -0.006 176.016 176.000 0.035 0.000 1.023 90 Q CA -0.743 55.075 55.803 0.026 0.000 0.758 90 Q CB 2.361 31.113 28.738 0.023 0.000 1.247 90 Q HN 0.483 nan 8.270 nan 0.000 0.455 91 V N 5.750 125.684 119.914 0.033 0.000 2.493 91 V HA -0.028 4.092 4.120 0.000 0.000 0.292 91 V C 1.253 177.372 176.094 0.041 0.000 1.016 91 V CA 0.698 63.025 62.300 0.044 0.000 1.097 91 V CB -0.194 31.660 31.823 0.051 0.000 0.947 91 V HN 0.815 nan 8.190 nan 0.000 0.479 92 I N 4.692 125.303 120.570 0.069 0.000 2.867 92 I HA 0.383 4.553 4.170 0.000 0.000 0.265 92 I C 0.402 176.567 176.117 0.079 0.000 1.162 92 I CA 0.471 61.824 61.300 0.089 0.000 1.471 92 I CB 0.168 38.254 38.000 0.142 0.000 1.123 92 I HN 0.536 nan 8.210 nan 0.000 0.440 93 F N 2.223 122.076 119.950 -0.162 0.000 2.569 93 F HA 0.608 5.135 4.527 0.000 0.000 0.312 93 F C -1.120 174.520 175.800 -0.266 0.000 1.109 93 F CA -0.699 57.073 58.000 -0.380 0.000 0.919 93 F CB 1.381 39.775 39.000 -1.011 0.000 1.211 93 F HN -0.051 nan 8.300 nan 0.000 0.446 94 H N 4.332 122.651 119.070 -1.252 0.000 2.851 94 H HA 0.309 4.865 4.556 0.000 0.000 0.372 94 H C -1.398 173.235 175.328 -1.159 0.000 1.158 94 H CA -0.873 54.645 56.048 -0.883 0.000 1.159 94 H CB 2.380 31.876 29.762 -0.443 0.000 1.757 94 H HN 0.776 nan 8.280 nan 0.000 0.546 95 K N 4.934 124.919 120.400 -0.691 0.000 2.250 95 K HA 0.246 4.566 4.320 0.000 0.000 0.285 95 K C -0.895 175.649 176.600 -0.094 0.000 1.097 95 K CA -0.395 55.676 56.287 -0.360 0.000 0.913 95 K CB -0.058 32.342 32.500 -0.167 0.000 1.179 95 K HN 0.281 nan 8.250 nan 0.000 0.462 96 L N 0.000 121.150 121.223 -0.122 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 96 L CB 0.000 42.005 42.059 -0.091 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502