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 3boi_1_B DATA FIRST_RESID 1 DATA SEQUENCE cKGADGAHGV NGcPGTAGAA GSVGGPGcDG GHGGNGGNGN PGcAGGVGGA DATA SEQUENCE GGASGGTGVG GRGGKGGSGT PKGADGAPGA P 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.077 174.090 -0.022 0.000 1.270 1 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 1 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 2 K N 1.361 121.741 120.400 -0.033 0.000 2.546 2 K HA 0.718 5.006 4.320 -0.054 0.000 0.264 2 K C -0.000 176.561 176.600 -0.064 0.000 0.937 2 K CA -0.048 56.204 56.287 -0.058 0.000 0.833 2 K CB 1.569 34.021 32.500 -0.080 0.000 1.378 2 K HN 1.725 nan 8.250 nan 0.000 0.432 3 G N 0.703 109.456 108.800 -0.078 0.000 2.614 3 G HA2 0.364 4.291 3.960 -0.054 0.000 0.239 3 G HA3 0.364 4.291 3.960 -0.054 0.000 0.239 3 G C -0.062 174.788 174.900 -0.084 0.000 1.240 3 G CA -0.278 44.779 45.100 -0.072 0.000 0.842 3 G HN 0.797 nan 8.290 nan 0.000 0.584 4 A N 1.229 124.012 122.820 -0.062 0.000 2.445 4 A HA 0.383 4.671 4.320 -0.054 0.000 0.242 4 A C 0.364 177.908 177.584 -0.067 0.000 1.075 4 A CA -0.305 51.698 52.037 -0.056 0.000 0.777 4 A CB 0.194 19.169 19.000 -0.042 0.000 1.013 4 A HN 0.645 nan 8.150 nan 0.000 0.493 5 D N 0.661 121.027 120.400 -0.057 0.000 2.357 5 D HA 0.419 5.027 4.640 -0.054 0.000 0.242 5 D C 0.782 177.051 176.300 -0.052 0.000 1.153 5 D CA 0.739 54.715 54.000 -0.040 0.000 0.918 5 D CB 0.811 41.614 40.800 0.005 0.000 1.181 5 D HN 0.679 nan 8.370 nan 0.000 0.435 6 G N -0.604 108.175 108.800 -0.036 0.000 2.467 6 G HA2 0.467 4.394 3.960 -0.054 0.000 0.257 6 G HA3 0.467 4.394 3.960 -0.054 0.000 0.257 6 G C -0.123 174.708 174.900 -0.114 0.000 1.227 6 G CA -0.421 44.652 45.100 -0.046 0.000 0.835 6 G HN 0.530 nan 8.290 nan 0.000 0.556 7 A N 1.801 124.560 122.820 -0.102 0.000 2.511 7 A HA 0.346 4.634 4.320 -0.054 0.000 0.242 7 A C 0.376 177.911 177.584 -0.080 0.000 1.069 7 A CA -0.287 51.667 52.037 -0.139 0.000 0.763 7 A CB -0.053 18.912 19.000 -0.060 0.000 1.001 7 A HN 0.734 nan 8.150 nan 0.000 0.498 8 H N 1.117 120.195 119.070 0.013 0.000 2.732 8 H HA 0.294 4.850 4.556 -0.000 0.000 0.351 8 H C 1.255 176.588 175.328 0.008 0.000 1.090 8 H CA 0.595 56.650 56.048 0.011 0.000 1.431 8 H CB 0.393 30.161 29.762 0.010 0.000 1.447 8 H HN 0.854 nan 8.280 nan 0.000 0.582 9 G N 0.981 109.865 108.800 0.140 0.000 2.699 9 G HA2 0.362 4.290 3.960 -0.054 0.000 0.246 9 G HA3 0.362 4.290 3.960 -0.054 0.000 0.246 9 G C 0.092 175.030 174.900 0.065 0.000 1.219 9 G CA 0.028 45.173 45.100 0.075 0.000 0.866 9 G HN 0.569 nan 8.290 nan 0.000 0.572 10 V N -1.471 118.468 119.914 0.040 0.000 3.113 10 V HA 0.605 4.693 4.120 -0.054 0.000 0.316 10 V C 0.002 176.107 176.094 0.018 0.000 1.125 10 V CA -1.651 60.667 62.300 0.030 0.000 1.026 10 V CB 1.719 33.558 31.823 0.027 0.000 1.080 10 V HN 0.587 nan 8.190 nan 0.000 0.444 11 N N 0.690 119.398 118.700 0.013 0.000 2.479 11 N HA 0.650 5.358 4.740 -0.054 0.000 0.257 11 N C 0.245 175.760 175.510 0.007 0.000 1.232 11 N CA 1.327 54.382 53.050 0.007 0.000 0.920 11 N CB 1.135 39.624 38.487 0.005 0.000 1.105 11 N HN 1.299 nan 8.380 nan 0.000 0.444 12 G N -0.817 107.987 108.800 0.005 0.000 2.435 12 G HA2 0.297 4.225 3.960 -0.054 0.000 0.296 12 G HA3 0.297 4.225 3.960 -0.054 0.000 0.296 12 G C -1.743 173.160 174.900 0.004 0.000 1.240 12 G CA -0.410 44.693 45.100 0.005 0.000 0.872 12 G HN 0.648 nan 8.290 nan 0.000 0.480 13 c N 2.906 121.508 118.600 0.004 0.000 3.418 13 c HA 0.674 5.211 4.570 -0.054 0.000 0.238 13 c C -1.890 172.202 174.090 0.003 0.000 1.205 13 c CA -1.089 55.242 56.329 0.003 0.000 1.376 13 c CB -0.926 41.586 42.510 0.002 0.000 1.826 13 c HN 0.670 nan 8.230 nan 0.000 0.513 14 P HA 0.428 nan 4.420 nan 0.000 0.280 14 P C 0.368 177.671 177.300 0.005 0.000 1.272 14 P CA 0.153 63.255 63.100 0.004 0.000 0.819 14 P CB 0.736 32.439 31.700 0.004 0.000 1.122 15 G N 0.380 109.183 108.800 0.005 0.000 2.474 15 G HA2 0.324 4.252 3.960 -0.054 0.000 0.233 15 G HA3 0.324 4.252 3.960 -0.054 0.000 0.233 15 G C 0.386 175.292 174.900 0.010 0.000 1.278 15 G CA -0.026 45.078 45.100 0.007 0.000 0.861 15 G HN 0.772 nan 8.290 nan 0.000 0.567 16 T N -1.106 113.456 114.554 0.014 0.000 2.849 16 T HA 0.607 4.925 4.350 -0.054 0.000 0.284 16 T C 0.620 175.333 174.700 0.021 0.000 1.004 16 T CA -0.028 62.082 62.100 0.016 0.000 1.021 16 T CB 1.375 70.254 68.868 0.018 0.000 1.013 16 T HN 1.161 nan 8.240 nan 0.000 0.527 17 A N 1.053 123.885 122.820 0.020 0.000 2.440 17 A HA 0.590 4.878 4.320 -0.054 0.000 0.251 17 A C 1.041 178.646 177.584 0.034 0.000 1.089 17 A CA -0.238 51.813 52.037 0.024 0.000 0.779 17 A CB -0.621 18.390 19.000 0.019 0.000 1.022 17 A HN 1.279 nan 8.150 nan 0.000 0.492 18 G N 0.541 109.368 108.800 0.045 0.000 2.491 18 G HA2 0.536 4.464 3.960 -0.054 0.000 0.242 18 G HA3 0.536 4.464 3.960 -0.054 0.000 0.242 18 G C 0.396 175.322 174.900 0.042 0.000 1.266 18 G CA 0.287 45.424 45.100 0.063 0.000 0.844 18 G HN 1.420 nan 8.290 nan 0.000 0.571 19 A N 0.989 123.829 122.820 0.033 0.000 2.322 19 A HA 0.738 5.026 4.320 -0.054 0.000 0.269 19 A C 0.912 178.507 177.584 0.018 0.000 1.094 19 A CA 0.191 52.237 52.037 0.016 0.000 0.807 19 A CB 0.464 19.465 19.000 0.001 0.000 1.047 19 A HN 1.849 nan 8.150 nan 0.000 0.487 20 A N 0.967 123.794 122.820 0.012 0.000 2.483 20 A HA 0.508 4.795 4.320 -0.054 0.000 0.238 20 A C 0.976 178.561 177.584 0.003 0.000 1.070 20 A CA 0.295 52.339 52.037 0.011 0.000 0.770 20 A CB -0.381 18.623 19.000 0.006 0.000 1.008 20 A HN 1.773 nan 8.150 nan 0.000 0.497 21 G N 1.074 109.877 108.800 0.005 0.000 2.544 21 G HA2 0.413 4.341 3.960 -0.054 0.000 0.242 21 G HA3 0.413 4.341 3.960 -0.054 0.000 0.242 21 G C 0.281 175.164 174.900 -0.028 0.000 1.247 21 G CA -0.062 45.029 45.100 -0.016 0.000 0.840 21 G HN 0.827 nan 8.290 nan 0.000 0.578 22 S N -0.631 115.044 115.700 -0.041 0.000 2.562 22 S HA 0.161 4.598 4.470 -0.054 0.000 0.281 22 S C 0.708 175.282 174.600 -0.043 0.000 1.333 22 S CA -0.631 57.546 58.200 -0.038 0.000 1.052 22 S CB 1.311 64.487 63.200 -0.041 0.000 0.884 22 S HN 0.477 nan 8.310 nan 0.000 0.506 23 V N 2.759 122.654 119.914 -0.031 0.000 2.673 23 V HA 0.198 4.286 4.120 -0.054 0.000 0.303 23 V C 1.308 177.381 176.094 -0.035 0.000 1.046 23 V CA -0.164 62.119 62.300 -0.030 0.000 1.126 23 V CB 0.179 31.990 31.823 -0.020 0.000 0.934 23 V HN 0.987 nan 8.190 nan 0.000 0.487 24 G N 3.570 112.348 108.800 -0.038 0.000 2.398 24 G HA2 0.429 4.357 3.960 -0.054 0.000 0.246 24 G HA3 0.429 4.357 3.960 -0.054 0.000 0.246 24 G C 0.591 175.476 174.900 -0.026 0.000 1.289 24 G CA 0.157 45.235 45.100 -0.037 0.000 0.869 24 G HN 1.130 nan 8.290 nan 0.000 0.543 25 G N 1.988 110.774 108.800 -0.023 0.000 2.699 25 G HA2 0.399 4.327 3.960 -0.054 0.000 0.246 25 G HA3 0.399 4.327 3.960 -0.054 0.000 0.246 25 G C -2.266 172.625 174.900 -0.015 0.000 1.219 25 G CA -0.805 44.284 45.100 -0.017 0.000 0.866 25 G HN 0.527 nan 8.290 nan 0.000 0.572 26 P HA 0.135 nan 4.420 nan 0.000 0.258 26 P C 0.916 178.211 177.300 -0.010 0.000 1.172 26 P CA 1.651 64.746 63.100 -0.010 0.000 0.762 26 P CB 0.627 32.322 31.700 -0.008 0.000 0.764 27 G N 1.431 110.226 108.800 -0.009 0.000 2.175 27 G HA2 -0.227 3.701 3.960 -0.054 0.000 0.244 27 G HA3 -0.227 3.701 3.960 -0.054 0.000 0.244 27 G C 0.108 175.002 174.900 -0.010 0.000 0.982 27 G CA -0.116 44.979 45.100 -0.008 0.000 0.641 27 G HN 0.653 nan 8.290 nan 0.000 0.527 28 c N 1.097 119.688 118.600 -0.014 0.000 2.529 28 c HA 0.720 5.257 4.570 -0.054 0.000 0.329 28 c C 0.247 174.322 174.090 -0.025 0.000 1.194 28 c CA -1.142 55.176 56.329 -0.020 0.000 1.779 28 c CB 1.513 44.008 42.510 -0.024 0.000 2.322 28 c HN 0.457 nan 8.230 nan 0.000 0.500 29 D N 0.616 120.998 120.400 -0.030 0.000 2.360 29 D HA 0.391 4.999 4.640 -0.054 0.000 0.242 29 D C 0.503 176.762 176.300 -0.068 0.000 1.184 29 D CA 0.369 54.346 54.000 -0.039 0.000 0.930 29 D CB 0.511 41.289 40.800 -0.037 0.000 1.161 29 D HN 0.775 nan 8.370 nan 0.000 0.447 30 G N -1.081 107.673 108.800 -0.076 0.000 2.503 30 G HA2 0.469 4.397 3.960 -0.054 0.000 0.257 30 G HA3 0.469 4.397 3.960 -0.054 0.000 0.257 30 G C 0.387 175.160 174.900 -0.211 0.000 1.214 30 G CA -0.481 44.558 45.100 -0.101 0.000 0.839 30 G HN 0.390 nan 8.290 nan 0.000 0.559 31 G N -0.037 108.646 108.800 -0.195 0.000 2.503 31 G HA2 0.434 4.362 3.960 -0.054 0.000 0.257 31 G HA3 0.434 4.362 3.960 -0.054 0.000 0.257 31 G C -0.166 174.571 174.900 -0.271 0.000 1.214 31 G CA -0.515 44.421 45.100 -0.274 0.000 0.839 31 G HN 0.627 nan 8.290 nan 0.000 0.559 32 H N 0.101 119.174 119.070 0.005 0.000 2.582 32 H HA 0.329 4.853 4.556 -0.054 0.000 0.345 32 H C 1.120 176.458 175.328 0.017 0.000 1.104 32 H CA 0.146 56.203 56.048 0.015 0.000 1.390 32 H CB 1.003 30.781 29.762 0.027 0.000 1.461 32 H HN 0.617 nan 8.280 nan 0.000 0.551 33 G N 0.787 109.677 108.800 0.149 0.000 2.594 33 G HA2 0.304 4.232 3.960 -0.054 0.000 0.243 33 G HA3 0.304 4.232 3.960 -0.054 0.000 0.243 33 G C 0.525 175.501 174.900 0.126 0.000 1.229 33 G CA -0.060 45.099 45.100 0.098 0.000 0.843 33 G HN 0.681 nan 8.290 nan 0.000 0.578 34 G N 0.498 109.363 108.800 0.108 0.000 2.483 34 G HA2 0.284 4.212 3.960 -0.054 0.000 0.248 34 G HA3 0.284 4.212 3.960 -0.054 0.000 0.248 34 G C 0.248 175.296 174.900 0.246 0.000 1.248 34 G CA -0.600 44.622 45.100 0.204 0.000 0.838 34 G HN 0.610 nan 8.290 nan 0.000 0.566 35 N N 0.033 118.960 118.700 0.378 0.000 2.407 35 N HA 0.136 4.844 4.740 -0.054 0.000 0.250 35 N C 0.932 176.483 175.510 0.069 0.000 1.236 35 N CA 0.447 53.538 53.050 0.068 0.000 0.879 35 N CB 0.810 39.161 38.487 -0.227 0.000 1.088 35 N HN 0.640 nan 8.380 nan 0.000 0.450 36 G N -0.332 108.484 108.800 0.026 0.000 2.491 36 G HA2 0.361 4.288 3.960 -0.054 0.000 0.238 36 G HA3 0.361 4.288 3.960 -0.054 0.000 0.238 36 G C 0.581 175.487 174.900 0.011 0.000 1.277 36 G CA -0.392 44.721 45.100 0.022 0.000 0.851 36 G HN 0.527 nan 8.290 nan 0.000 0.573 37 G N 0.781 109.592 108.800 0.019 0.000 2.491 37 G HA2 0.318 4.245 3.960 -0.054 0.000 0.242 37 G HA3 0.318 4.245 3.960 -0.054 0.000 0.242 37 G C 0.057 174.958 174.900 0.002 0.000 1.266 37 G CA -0.567 44.541 45.100 0.013 0.000 0.844 37 G HN 0.578 nan 8.290 nan 0.000 0.571 38 N N -0.012 118.686 118.700 -0.003 0.000 2.518 38 N HA 0.363 5.070 4.740 -0.054 0.000 0.283 38 N C 0.598 176.106 175.510 -0.002 0.000 1.119 38 N CA -0.106 52.940 53.050 -0.007 0.000 0.983 38 N CB 1.633 40.113 38.487 -0.012 0.000 1.139 38 N HN 0.593 nan 8.380 nan 0.000 0.465 39 G N 1.511 110.310 108.800 -0.003 0.000 2.380 39 G HA2 0.067 3.995 3.960 -0.054 0.000 0.262 39 G HA3 0.067 3.995 3.960 -0.054 0.000 0.262 39 G C 0.409 175.307 174.900 -0.002 0.000 1.243 39 G CA -0.427 44.672 45.100 -0.001 0.000 0.865 39 G HN 0.445 nan 8.290 nan 0.000 0.513 40 N N 1.629 120.329 118.700 -0.001 0.000 2.297 40 N HA 0.149 4.857 4.740 -0.054 0.000 0.232 40 N C -2.360 173.149 175.510 -0.001 0.000 1.311 40 N CA -1.078 51.971 53.050 -0.001 0.000 0.897 40 N CB 0.132 38.619 38.487 0.000 0.000 1.137 40 N HN 0.200 nan 8.380 nan 0.000 0.449 41 P HA 0.011 nan 4.420 nan 0.000 0.260 41 P C 0.687 177.986 177.300 -0.001 0.000 1.172 41 P CA 0.981 64.080 63.100 -0.002 0.000 0.760 41 P CB 0.068 31.767 31.700 -0.002 0.000 0.773 42 G N 1.478 110.277 108.800 -0.001 0.000 2.179 42 G HA2 -0.256 3.672 3.960 -0.054 0.000 0.260 42 G HA3 -0.256 3.672 3.960 -0.054 0.000 0.260 42 G C 0.147 175.046 174.900 -0.001 0.000 0.977 42 G CA -0.038 45.062 45.100 -0.001 0.000 0.641 42 G HN 0.655 nan 8.290 nan 0.000 0.533 43 c N 0.935 119.534 118.600 -0.001 0.000 2.391 43 c HA 0.887 5.425 4.570 -0.054 0.000 0.339 43 c C 1.117 175.207 174.090 -0.000 0.000 1.205 43 c CA -0.297 56.032 56.329 -0.000 0.000 1.937 43 c CB 1.124 43.634 42.510 0.000 0.000 2.341 43 c HN 1.131 nan 8.230 nan 0.000 0.516 44 A N 1.708 124.529 122.820 0.000 0.000 2.445 44 A HA 0.550 4.838 4.320 -0.054 0.000 0.242 44 A C 0.707 178.291 177.584 0.000 0.000 1.075 44 A CA 0.338 52.376 52.037 0.000 0.000 0.777 44 A CB -0.123 18.877 19.000 0.001 0.000 1.013 44 A HN 1.222 nan 8.150 nan 0.000 0.493 45 G N 0.496 109.296 108.800 -0.001 0.000 2.503 45 G HA2 0.490 4.418 3.960 -0.054 0.000 0.257 45 G HA3 0.490 4.418 3.960 -0.054 0.000 0.257 45 G C 0.460 175.362 174.900 0.002 0.000 1.214 45 G CA 0.144 45.244 45.100 -0.001 0.000 0.839 45 G HN 1.141 nan 8.290 nan 0.000 0.559 46 G N -1.087 107.715 108.800 0.004 0.000 2.507 46 G HA2 0.538 4.466 3.960 -0.054 0.000 0.271 46 G HA3 0.538 4.466 3.960 -0.054 0.000 0.271 46 G C 0.366 175.272 174.900 0.009 0.000 1.189 46 G CA 0.096 45.201 45.100 0.008 0.000 0.859 46 G HN 1.359 nan 8.290 nan 0.000 0.542 47 V N 0.071 119.993 119.914 0.012 0.000 2.811 47 V HA 0.664 4.752 4.120 -0.054 0.000 0.302 47 V C 1.001 177.107 176.094 0.021 0.000 1.063 47 V CA -0.245 62.063 62.300 0.014 0.000 1.088 47 V CB 0.513 32.344 31.823 0.013 0.000 0.982 47 V HN 0.942 nan 8.190 nan 0.000 0.485 48 G N 2.784 111.597 108.800 0.022 0.000 2.527 48 G HA2 0.493 4.421 3.960 -0.054 0.000 0.248 48 G HA3 0.493 4.421 3.960 -0.054 0.000 0.248 48 G C 0.359 175.281 174.900 0.037 0.000 1.231 48 G CA -0.148 44.972 45.100 0.033 0.000 0.838 48 G HN 1.471 nan 8.290 nan 0.000 0.570 49 G N -0.484 108.346 108.800 0.050 0.000 2.467 49 G HA2 0.603 4.530 3.960 -0.054 0.000 0.257 49 G HA3 0.603 4.530 3.960 -0.054 0.000 0.257 49 G C 0.480 175.405 174.900 0.042 0.000 1.227 49 G CA 0.322 45.448 45.100 0.043 0.000 0.835 49 G HN 1.046 nan 8.290 nan 0.000 0.556 50 A N 0.773 123.612 122.820 0.032 0.000 2.445 50 A HA 0.610 4.898 4.320 -0.054 0.000 0.242 50 A C 1.160 178.766 177.584 0.037 0.000 1.075 50 A CA 0.355 52.410 52.037 0.031 0.000 0.777 50 A CB 0.108 19.120 19.000 0.020 0.000 1.013 50 A HN 1.377 nan 8.150 nan 0.000 0.493 51 G N 0.472 109.299 108.800 0.046 0.000 2.544 51 G HA2 0.469 4.396 3.960 -0.054 0.000 0.242 51 G HA3 0.469 4.396 3.960 -0.054 0.000 0.242 51 G C 0.506 175.416 174.900 0.017 0.000 1.247 51 G CA 0.179 45.308 45.100 0.048 0.000 0.840 51 G HN 1.185 nan 8.290 nan 0.000 0.578 52 G N -0.437 108.358 108.800 -0.008 0.000 2.444 52 G HA2 0.625 4.553 3.960 -0.054 0.000 0.268 52 G HA3 0.625 4.553 3.960 -0.054 0.000 0.268 52 G C 0.472 175.361 174.900 -0.019 0.000 1.203 52 G CA 0.300 45.387 45.100 -0.020 0.000 0.835 52 G HN 1.049 nan 8.290 nan 0.000 0.543 53 A N 1.428 124.239 122.820 -0.014 0.000 2.466 53 A HA 0.496 4.784 4.320 -0.054 0.000 0.238 53 A C 1.126 178.699 177.584 -0.019 0.000 1.074 53 A CA 0.408 52.438 52.037 -0.011 0.000 0.774 53 A CB 0.294 19.289 19.000 -0.008 0.000 1.015 53 A HN 1.228 nan 8.150 nan 0.000 0.498 54 S N 0.487 116.179 115.700 -0.014 0.000 2.600 54 S HA 0.407 4.845 4.470 -0.054 0.000 0.265 54 S C 1.055 175.646 174.600 -0.015 0.000 1.325 54 S CA 0.068 58.257 58.200 -0.017 0.000 1.002 54 S CB 0.609 63.803 63.200 -0.010 0.000 0.921 54 S HN 1.395 nan 8.310 nan 0.000 0.554 55 G N 0.216 109.006 108.800 -0.016 0.000 3.562 55 G HA2 0.472 4.400 3.960 -0.054 0.000 0.279 55 G HA3 0.472 4.400 3.960 -0.054 0.000 0.279 55 G C 0.915 175.809 174.900 -0.009 0.000 1.314 55 G CA 0.033 45.125 45.100 -0.013 0.000 1.189 55 G HN 1.658 nan 8.290 nan 0.000 0.562 56 G N -0.273 108.523 108.800 -0.007 0.000 2.201 56 G HA2 -0.301 3.627 3.960 -0.054 0.000 0.212 56 G HA3 -0.301 3.627 3.960 -0.054 0.000 0.212 56 G C 1.394 176.292 174.900 -0.003 0.000 0.994 56 G CA 0.876 45.973 45.100 -0.004 0.000 0.644 56 G HN 1.098 nan 8.290 nan 0.000 0.508 57 T N -1.339 113.213 114.554 -0.004 0.000 3.055 57 T HA 0.385 4.703 4.350 -0.054 0.000 0.265 57 T C 2.477 177.177 174.700 0.001 0.000 1.111 57 T CA 1.824 63.923 62.100 -0.002 0.000 1.118 57 T CB -0.003 68.863 68.868 -0.003 0.000 0.909 57 T HN 2.241 nan 8.240 nan 0.000 0.501 58 G N 0.382 109.183 108.800 0.001 0.000 2.143 58 G HA2 -0.196 3.731 3.960 -0.054 0.000 0.249 58 G HA3 -0.196 3.731 3.960 -0.054 0.000 0.249 58 G C 0.038 174.943 174.900 0.008 0.000 0.981 58 G CA -0.041 45.061 45.100 0.004 0.000 0.665 58 G HN 0.821 nan 8.290 nan 0.000 0.528 59 V N 1.219 121.137 119.914 0.007 0.000 2.305 59 V HA 0.696 4.783 4.120 -0.054 0.000 0.275 59 V C 1.089 177.188 176.094 0.009 0.000 1.020 59 V CA -0.330 61.979 62.300 0.014 0.000 0.811 59 V CB 0.918 32.752 31.823 0.018 0.000 1.031 59 V HN 0.707 nan 8.190 nan 0.000 0.439 60 G N 2.854 111.663 108.800 0.015 0.000 2.634 60 G HA2 0.506 4.434 3.960 -0.054 0.000 0.255 60 G HA3 0.506 4.434 3.960 -0.054 0.000 0.255 60 G C 0.533 175.449 174.900 0.027 0.000 1.205 60 G CA 0.090 45.197 45.100 0.011 0.000 0.884 60 G HN 0.892 nan 8.290 nan 0.000 0.549 61 G N -0.688 108.115 108.800 0.005 0.000 2.569 61 G HA2 0.416 4.344 3.960 -0.054 0.000 0.249 61 G HA3 0.416 4.344 3.960 -0.054 0.000 0.249 61 G C 0.226 175.247 174.900 0.202 0.000 1.216 61 G CA -0.618 44.515 45.100 0.055 0.000 0.845 61 G HN 0.649 nan 8.290 nan 0.000 0.568 62 R N 0.059 120.816 120.500 0.429 0.000 2.539 62 R HA 0.353 4.661 4.340 -0.054 0.000 0.275 62 R C 0.994 177.377 176.300 0.140 0.000 1.077 62 R CA 0.009 56.219 56.100 0.184 0.000 1.097 62 R CB 0.814 31.134 30.300 0.032 0.000 1.018 62 R HN 0.568 nan 8.270 nan 0.000 0.483 63 G N 0.581 109.426 108.800 0.075 0.000 2.544 63 G HA2 0.258 4.186 3.960 -0.054 0.000 0.242 63 G HA3 0.258 4.186 3.960 -0.054 0.000 0.242 63 G C 0.051 174.983 174.900 0.054 0.000 1.247 63 G CA -0.461 44.675 45.100 0.060 0.000 0.840 63 G HN 0.628 nan 8.290 nan 0.000 0.578 64 G N 0.150 108.987 108.800 0.062 0.000 2.483 64 G HA2 0.417 4.345 3.960 -0.054 0.000 0.248 64 G HA3 0.417 4.345 3.960 -0.054 0.000 0.248 64 G C 0.197 175.113 174.900 0.026 0.000 1.248 64 G CA -0.427 44.708 45.100 0.058 0.000 0.838 64 G HN 0.618 nan 8.290 nan 0.000 0.566 65 K N 0.562 120.965 120.400 0.005 0.000 2.326 65 K HA 0.425 4.712 4.320 -0.054 0.000 0.275 65 K C 1.164 177.760 176.600 -0.007 0.000 1.018 65 K CA 0.008 56.290 56.287 -0.008 0.000 0.962 65 K CB 1.234 33.719 32.500 -0.024 0.000 0.953 65 K HN 0.931 nan 8.250 nan 0.000 0.475 66 G N 0.853 109.650 108.800 -0.004 0.000 2.559 66 G HA2 0.348 4.276 3.960 -0.054 0.000 0.235 66 G HA3 0.348 4.276 3.960 -0.054 0.000 0.235 66 G C 0.583 175.475 174.900 -0.012 0.000 1.266 66 G CA -0.146 44.952 45.100 -0.003 0.000 0.847 66 G HN 0.861 nan 8.290 nan 0.000 0.583 67 G N 0.055 108.850 108.800 -0.010 0.000 2.527 67 G HA2 0.443 4.370 3.960 -0.054 0.000 0.248 67 G HA3 0.443 4.370 3.960 -0.054 0.000 0.248 67 G C 0.754 175.645 174.900 -0.014 0.000 1.231 67 G CA 0.459 45.550 45.100 -0.016 0.000 0.838 67 G HN 1.216 nan 8.290 nan 0.000 0.570 68 S N 0.181 115.870 115.700 -0.018 0.000 2.589 68 S HA 0.747 5.184 4.470 -0.054 0.000 0.265 68 S C 0.699 175.293 174.600 -0.009 0.000 1.342 68 S CA 0.330 58.521 58.200 -0.014 0.000 1.005 68 S CB 1.383 64.573 63.200 -0.016 0.000 0.909 68 S HN 2.063 nan 8.310 nan 0.000 0.555 69 G N -0.255 108.540 108.800 -0.008 0.000 2.367 69 G HA2 0.393 4.321 3.960 -0.054 0.000 0.272 69 G HA3 0.393 4.321 3.960 -0.054 0.000 0.272 69 G C -1.196 173.701 174.900 -0.004 0.000 1.271 69 G CA -0.352 44.745 45.100 -0.005 0.000 0.893 69 G HN 0.902 nan 8.290 nan 0.000 0.485 70 T N 3.142 117.694 114.554 -0.003 0.000 3.390 70 T HA 0.609 4.927 4.350 -0.054 0.000 0.351 70 T C -2.298 172.401 174.700 -0.002 0.000 1.759 70 T CA -0.574 61.525 62.100 -0.002 0.000 1.561 70 T CB 1.317 70.184 68.868 -0.002 0.000 1.011 70 T HN 0.549 nan 8.240 nan 0.000 0.689 71 P HA 0.457 nan 4.420 nan 0.000 0.307 71 P C -0.464 176.835 177.300 -0.003 0.000 1.307 71 P CA -0.935 62.163 63.100 -0.003 0.000 0.814 71 P CB 1.369 33.068 31.700 -0.002 0.000 1.311 72 K N -0.189 120.208 120.400 -0.004 0.000 2.485 72 K HA 0.232 4.519 4.320 -0.054 0.000 0.277 72 K C 0.574 177.172 176.600 -0.003 0.000 0.990 72 K CA 0.013 56.297 56.287 -0.005 0.000 0.994 72 K CB -0.231 32.265 32.500 -0.007 0.000 0.906 72 K HN 0.623 nan 8.250 nan 0.000 0.488 73 G N 1.733 110.531 108.800 -0.003 0.000 2.606 73 G HA2 0.392 4.319 3.960 -0.054 0.000 0.252 73 G HA3 0.392 4.319 3.960 -0.054 0.000 0.252 73 G C -0.561 174.340 174.900 0.001 0.000 1.206 73 G CA -0.306 44.794 45.100 0.000 0.000 0.861 73 G HN 0.869 nan 8.290 nan 0.000 0.561 74 A N 0.634 123.455 122.820 0.003 0.000 2.466 74 A HA 0.393 4.681 4.320 -0.054 0.000 0.238 74 A C 0.291 177.879 177.584 0.006 0.000 1.074 74 A CA -0.272 51.767 52.037 0.004 0.000 0.774 74 A CB 0.155 19.158 19.000 0.005 0.000 1.015 74 A HN 0.625 nan 8.150 nan 0.000 0.498 75 D N 0.385 120.788 120.400 0.006 0.000 2.344 75 D HA 0.423 5.031 4.640 -0.054 0.000 0.244 75 D C 0.764 177.073 176.300 0.014 0.000 1.134 75 D CA 0.635 54.640 54.000 0.009 0.000 0.930 75 D CB 0.722 41.526 40.800 0.006 0.000 1.175 75 D HN 0.685 nan 8.370 nan 0.000 0.437 76 G N -0.636 108.177 108.800 0.021 0.000 2.483 76 G HA2 0.455 4.382 3.960 -0.054 0.000 0.248 76 G HA3 0.455 4.382 3.960 -0.054 0.000 0.248 76 G C -0.048 174.866 174.900 0.023 0.000 1.248 76 G CA -0.362 44.753 45.100 0.025 0.000 0.838 76 G HN 0.521 nan 8.290 nan 0.000 0.566 77 A N 3.194 126.027 122.820 0.021 0.000 2.425 77 A HA 0.589 4.877 4.320 -0.054 0.000 0.242 77 A C -1.571 176.029 177.584 0.027 0.000 1.077 77 A CA -0.965 51.084 52.037 0.020 0.000 0.781 77 A CB 0.133 19.142 19.000 0.016 0.000 1.020 77 A HN 0.585 nan 8.150 nan 0.000 0.494 78 P HA 0.176 nan 4.420 nan 0.000 0.269 78 P C 0.373 177.691 177.300 0.029 0.000 1.215 78 P CA 0.241 63.361 63.100 0.034 0.000 0.780 78 P CB 0.420 32.137 31.700 0.029 0.000 0.898 79 G N 0.966 109.787 108.800 0.034 0.000 2.483 79 G HA2 0.408 4.335 3.960 -0.054 0.000 0.248 79 G HA3 0.408 4.335 3.960 -0.054 0.000 0.248 79 G C -0.062 174.847 174.900 0.015 0.000 1.248 79 G CA -0.271 44.841 45.100 0.020 0.000 0.838 79 G HN 0.657 nan 8.290 nan 0.000 0.566 80 A N 3.644 126.469 122.820 0.008 0.000 2.520 80 A HA 0.486 4.774 4.320 -0.054 0.000 0.245 80 A C -1.556 176.032 177.584 0.005 0.000 1.072 80 A CA -0.693 51.348 52.037 0.006 0.000 0.761 80 A CB -0.031 18.971 19.000 0.003 0.000 1.004 80 A HN 0.539 nan 8.150 nan 0.000 0.499 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.103 63.100 0.006 0.000 0.000 81 P CB 0.000 31.704 31.700 0.007 0.000 0.000