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_A 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 0.000 174.071 174.090 -0.032 0.000 1.270 1 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 1 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 2 K N 0.760 121.135 120.400 -0.043 0.000 2.551 2 K HA 0.634 4.954 4.320 0.001 0.000 0.269 2 K C 0.201 176.759 176.600 -0.069 0.000 0.949 2 K CA 0.256 56.502 56.287 -0.069 0.000 0.849 2 K CB 1.998 34.438 32.500 -0.100 0.000 1.411 2 K HN 1.655 nan 8.250 nan 0.000 0.432 3 G N 0.797 109.549 108.800 -0.081 0.000 2.664 3 G HA2 0.395 4.355 3.960 0.001 0.000 0.242 3 G HA3 0.395 4.355 3.960 0.001 0.000 0.242 3 G C -0.193 174.659 174.900 -0.079 0.000 1.225 3 G CA -0.080 44.978 45.100 -0.070 0.000 0.849 3 G HN 0.712 nan 8.290 nan 0.000 0.581 4 A N 0.921 123.707 122.820 -0.058 0.000 2.520 4 A HA 0.339 4.660 4.320 0.001 0.000 0.235 4 A C 0.320 177.866 177.584 -0.063 0.000 1.065 4 A CA -0.163 51.842 52.037 -0.053 0.000 0.764 4 A CB 0.149 19.125 19.000 -0.040 0.000 1.002 4 A HN 0.627 nan 8.150 nan 0.000 0.502 5 D N 0.834 121.200 120.400 -0.057 0.000 2.341 5 D HA 0.417 5.057 4.640 0.001 0.000 0.245 5 D C 0.786 177.046 176.300 -0.067 0.000 1.106 5 D CA 0.683 54.653 54.000 -0.050 0.000 0.905 5 D CB 1.019 41.801 40.800 -0.029 0.000 1.202 5 D HN 0.692 nan 8.370 nan 0.000 0.426 6 G N -0.109 108.656 108.800 -0.059 0.000 2.483 6 G HA2 0.423 4.384 3.960 0.001 0.000 0.248 6 G HA3 0.423 4.384 3.960 0.001 0.000 0.248 6 G C 0.047 174.866 174.900 -0.134 0.000 1.248 6 G CA -0.409 44.651 45.100 -0.066 0.000 0.838 6 G HN 0.545 nan 8.290 nan 0.000 0.566 7 A N 2.050 124.808 122.820 -0.103 0.000 2.511 7 A HA 0.303 4.624 4.320 0.001 0.000 0.242 7 A C 0.561 178.087 177.584 -0.098 0.000 1.069 7 A CA -0.272 51.692 52.037 -0.121 0.000 0.763 7 A CB -0.067 18.907 19.000 -0.043 0.000 1.001 7 A HN 0.751 nan 8.150 nan 0.000 0.498 8 H N 1.000 120.078 119.070 0.014 0.000 2.871 8 H HA 0.230 4.786 4.556 0.001 0.000 0.355 8 H C 1.259 176.592 175.328 0.008 0.000 1.092 8 H CA 0.953 57.008 56.048 0.011 0.000 1.420 8 H CB 0.403 30.170 29.762 0.009 0.000 1.400 8 H HN 0.851 nan 8.280 nan 0.000 0.604 9 G N 0.643 109.530 108.800 0.145 0.000 2.634 9 G HA2 0.393 4.354 3.960 0.001 0.000 0.255 9 G HA3 0.393 4.354 3.960 0.001 0.000 0.255 9 G C -0.050 174.889 174.900 0.065 0.000 1.205 9 G CA -0.054 45.093 45.100 0.078 0.000 0.884 9 G HN 0.557 nan 8.290 nan 0.000 0.549 10 V N -1.826 118.111 119.914 0.039 0.000 3.001 10 V HA 0.577 4.698 4.120 0.001 0.000 0.314 10 V C -0.452 175.650 176.094 0.014 0.000 1.099 10 V CA -1.728 60.588 62.300 0.026 0.000 0.989 10 V CB 1.942 33.781 31.823 0.026 0.000 1.040 10 V HN 0.568 nan 8.190 nan 0.000 0.434 11 N N 1.404 120.108 118.700 0.007 0.000 2.518 11 N HA 0.709 5.449 4.740 0.001 0.000 0.266 11 N C 0.368 175.880 175.510 0.004 0.000 1.196 11 N CA 0.975 54.026 53.050 0.002 0.000 0.947 11 N CB 1.427 39.913 38.487 -0.002 0.000 1.098 11 N HN 1.361 nan 8.380 nan 0.000 0.450 12 G N -0.721 108.081 108.800 0.003 0.000 2.498 12 G HA2 0.176 4.137 3.960 0.001 0.000 0.181 12 G HA3 0.176 4.137 3.960 0.001 0.000 0.181 12 G C -1.725 173.177 174.900 0.003 0.000 1.169 12 G CA -0.291 44.811 45.100 0.003 0.000 0.992 12 G HN 0.649 nan 8.290 nan 0.000 0.490 13 c N 3.111 121.713 118.600 0.003 0.000 3.362 13 c HA 0.692 5.263 4.570 0.001 0.000 0.276 13 c C -1.995 172.097 174.090 0.003 0.000 1.102 13 c CA -1.010 55.320 56.329 0.003 0.000 1.361 13 c CB -0.705 41.806 42.510 0.002 0.000 1.822 13 c HN 0.688 nan 8.230 nan 0.000 0.538 14 P HA 0.398 nan 4.420 nan 0.000 0.278 14 P C 0.371 177.674 177.300 0.005 0.000 1.258 14 P CA 0.189 63.292 63.100 0.004 0.000 0.811 14 P CB 0.731 32.433 31.700 0.004 0.000 1.063 15 G N 0.639 109.442 108.800 0.005 0.000 2.391 15 G HA2 0.315 4.276 3.960 0.001 0.000 0.234 15 G HA3 0.315 4.276 3.960 0.001 0.000 0.234 15 G C 0.413 175.319 174.900 0.010 0.000 1.284 15 G CA -0.058 45.046 45.100 0.007 0.000 0.873 15 G HN 0.758 nan 8.290 nan 0.000 0.549 16 T N -0.606 113.957 114.554 0.015 0.000 2.899 16 T HA 0.624 4.974 4.350 0.001 0.000 0.284 16 T C 0.626 175.340 174.700 0.023 0.000 1.004 16 T CA -0.067 62.044 62.100 0.017 0.000 1.043 16 T CB 1.518 70.398 68.868 0.019 0.000 1.013 16 T HN 1.136 nan 8.240 nan 0.000 0.518 17 A N 1.310 124.143 122.820 0.021 0.000 2.477 17 A HA 0.578 4.899 4.320 0.001 0.000 0.246 17 A C 1.049 178.654 177.584 0.035 0.000 1.078 17 A CA -0.214 51.838 52.037 0.025 0.000 0.770 17 A CB -0.647 18.364 19.000 0.019 0.000 1.011 17 A HN 1.284 nan 8.150 nan 0.000 0.494 18 G N 0.608 109.436 108.800 0.047 0.000 2.491 18 G HA2 0.538 4.498 3.960 0.001 0.000 0.242 18 G HA3 0.538 4.498 3.960 0.001 0.000 0.242 18 G C 0.404 175.324 174.900 0.034 0.000 1.266 18 G CA 0.268 45.404 45.100 0.059 0.000 0.844 18 G HN 1.437 nan 8.290 nan 0.000 0.571 19 A N 1.149 123.981 122.820 0.019 0.000 2.340 19 A HA 0.705 5.025 4.320 0.001 0.000 0.268 19 A C 0.964 178.552 177.584 0.007 0.000 1.100 19 A CA 0.211 52.252 52.037 0.006 0.000 0.803 19 A CB 0.365 19.360 19.000 -0.008 0.000 1.043 19 A HN 1.886 nan 8.150 nan 0.000 0.488 20 A N 1.419 124.242 122.820 0.006 0.000 2.531 20 A HA 0.488 4.809 4.320 0.001 0.000 0.236 20 A C 1.017 178.600 177.584 -0.001 0.000 1.062 20 A CA 0.339 52.381 52.037 0.007 0.000 0.760 20 A CB -0.414 18.589 19.000 0.004 0.000 0.995 20 A HN 1.800 nan 8.150 nan 0.000 0.501 21 G N 1.256 110.058 108.800 0.003 0.000 2.554 21 G HA2 0.422 4.383 3.960 0.001 0.000 0.238 21 G HA3 0.422 4.383 3.960 0.001 0.000 0.238 21 G C 0.559 175.444 174.900 -0.025 0.000 1.259 21 G CA 0.356 45.448 45.100 -0.013 0.000 0.843 21 G HN 1.517 nan 8.290 nan 0.000 0.582 22 S N 0.169 115.846 115.700 -0.037 0.000 2.580 22 S HA 0.282 4.753 4.470 0.001 0.000 0.274 22 S C 0.474 175.051 174.600 -0.039 0.000 1.329 22 S CA -0.762 57.417 58.200 -0.035 0.000 1.036 22 S CB 1.657 64.835 63.200 -0.036 0.000 0.919 22 S HN 0.819 nan 8.310 nan 0.000 0.515 23 V N 2.708 122.604 119.914 -0.029 0.000 2.901 23 V HA 0.397 4.517 4.120 0.001 0.000 0.307 23 V C 1.276 177.349 176.094 -0.035 0.000 1.084 23 V CA 0.601 62.883 62.300 -0.029 0.000 1.184 23 V CB 0.118 31.930 31.823 -0.020 0.000 0.941 23 V HN 1.173 nan 8.190 nan 0.000 0.493 24 G N 4.573 113.350 108.800 -0.038 0.000 2.432 24 G HA2 0.435 4.396 3.960 0.001 0.000 0.239 24 G HA3 0.435 4.396 3.960 0.001 0.000 0.239 24 G C 0.478 175.361 174.900 -0.028 0.000 1.291 24 G CA 0.103 45.180 45.100 -0.038 0.000 0.863 24 G HN 1.321 nan 8.290 nan 0.000 0.560 25 G N 1.506 110.291 108.800 -0.026 0.000 2.716 25 G HA2 0.405 4.365 3.960 0.001 0.000 0.251 25 G HA3 0.405 4.365 3.960 0.001 0.000 0.251 25 G C -2.295 172.595 174.900 -0.017 0.000 1.224 25 G CA -0.787 44.302 45.100 -0.020 0.000 0.891 25 G HN 0.534 nan 8.290 nan 0.000 0.561 26 P HA 0.165 nan 4.420 nan 0.000 0.260 26 P C 0.851 178.144 177.300 -0.011 0.000 1.185 26 P CA 1.483 64.577 63.100 -0.011 0.000 0.763 26 P CB 0.671 32.366 31.700 -0.009 0.000 0.776 27 G N 1.530 110.323 108.800 -0.011 0.000 2.176 27 G HA2 -0.226 3.735 3.960 0.001 0.000 0.253 27 G HA3 -0.226 3.735 3.960 0.001 0.000 0.253 27 G C 0.100 174.992 174.900 -0.013 0.000 0.979 27 G CA -0.122 44.972 45.100 -0.010 0.000 0.641 27 G HN 0.646 nan 8.290 nan 0.000 0.530 28 c N 0.760 119.349 118.600 -0.018 0.000 2.562 28 c HA 0.736 5.306 4.570 0.001 0.000 0.332 28 c C 0.216 174.289 174.090 -0.029 0.000 1.201 28 c CA -1.149 55.166 56.329 -0.024 0.000 1.803 28 c CB 1.579 44.072 42.510 -0.028 0.000 2.328 28 c HN 0.456 nan 8.230 nan 0.000 0.500 29 D N 0.526 120.904 120.400 -0.037 0.000 2.358 29 D HA 0.399 5.040 4.640 0.001 0.000 0.244 29 D C 0.482 176.739 176.300 -0.072 0.000 1.163 29 D CA 0.329 54.301 54.000 -0.047 0.000 0.945 29 D CB 0.538 41.308 40.800 -0.049 0.000 1.152 29 D HN 0.779 nan 8.370 nan 0.000 0.451 30 G N -0.909 107.845 108.800 -0.076 0.000 2.527 30 G HA2 0.450 4.411 3.960 0.001 0.000 0.248 30 G HA3 0.450 4.411 3.960 0.001 0.000 0.248 30 G C 0.459 175.249 174.900 -0.184 0.000 1.231 30 G CA -0.427 44.617 45.100 -0.093 0.000 0.838 30 G HN 0.390 nan 8.290 nan 0.000 0.570 31 G N -0.116 108.584 108.800 -0.166 0.000 2.569 31 G HA2 0.424 4.385 3.960 0.001 0.000 0.249 31 G HA3 0.424 4.385 3.960 0.001 0.000 0.249 31 G C -0.170 174.602 174.900 -0.213 0.000 1.216 31 G CA -0.523 44.439 45.100 -0.230 0.000 0.845 31 G HN 0.628 nan 8.290 nan 0.000 0.568 32 H N -0.127 118.935 119.070 -0.012 0.000 2.582 32 H HA 0.334 4.890 4.556 0.000 0.000 0.345 32 H C 1.115 176.435 175.328 -0.012 0.000 1.104 32 H CA 0.155 56.200 56.048 -0.004 0.000 1.390 32 H CB 1.025 30.791 29.762 0.007 0.000 1.461 32 H HN 0.618 nan 8.280 nan 0.000 0.551 33 G N 0.812 109.693 108.800 0.136 0.000 2.544 33 G HA2 0.299 4.260 3.960 0.001 0.000 0.242 33 G HA3 0.299 4.260 3.960 0.001 0.000 0.242 33 G C 0.540 175.487 174.900 0.078 0.000 1.247 33 G CA -0.048 45.097 45.100 0.075 0.000 0.840 33 G HN 0.678 nan 8.290 nan 0.000 0.578 34 G N 0.741 109.567 108.800 0.043 0.000 2.527 34 G HA2 0.300 4.260 3.960 0.001 0.000 0.248 34 G HA3 0.300 4.260 3.960 0.001 0.000 0.248 34 G C 0.238 175.268 174.900 0.218 0.000 1.231 34 G CA -0.573 44.582 45.100 0.093 0.000 0.838 34 G HN 0.598 nan 8.290 nan 0.000 0.570 35 N N -0.269 118.690 118.700 0.433 0.000 2.444 35 N HA 0.275 5.016 4.740 0.001 0.000 0.255 35 N C 0.796 176.370 175.510 0.107 0.000 1.255 35 N CA 0.192 53.340 53.050 0.164 0.000 0.933 35 N CB 1.017 39.492 38.487 -0.020 0.000 1.143 35 N HN 0.606 nan 8.380 nan 0.000 0.453 36 G N -1.232 107.595 108.800 0.046 0.000 2.467 36 G HA2 0.447 4.407 3.960 0.001 0.000 0.257 36 G HA3 0.447 4.407 3.960 0.001 0.000 0.257 36 G C 0.454 175.362 174.900 0.013 0.000 1.227 36 G CA -0.518 44.600 45.100 0.031 0.000 0.835 36 G HN 0.491 nan 8.290 nan 0.000 0.556 37 G N 0.505 109.315 108.800 0.017 0.000 2.569 37 G HA2 0.344 4.305 3.960 0.001 0.000 0.249 37 G HA3 0.344 4.305 3.960 0.001 0.000 0.249 37 G C -0.049 174.850 174.900 -0.002 0.000 1.216 37 G CA -0.547 44.556 45.100 0.006 0.000 0.845 37 G HN 0.555 nan 8.290 nan 0.000 0.568 38 N N -0.610 118.085 118.700 -0.008 0.000 2.509 38 N HA 0.475 5.215 4.740 0.001 0.000 0.287 38 N C 0.511 176.019 175.510 -0.004 0.000 1.121 38 N CA -0.135 52.910 53.050 -0.008 0.000 0.977 38 N CB 1.646 40.124 38.487 -0.013 0.000 1.167 38 N HN 0.615 nan 8.380 nan 0.000 0.476 39 G N 0.915 109.713 108.800 -0.003 0.000 2.395 39 G HA2 0.154 4.115 3.960 0.001 0.000 0.283 39 G HA3 0.154 4.115 3.960 0.001 0.000 0.283 39 G C 0.304 175.202 174.900 -0.003 0.000 1.178 39 G CA -0.451 44.647 45.100 -0.002 0.000 0.837 39 G HN 0.426 nan 8.290 nan 0.000 0.518 40 N N 0.931 119.630 118.700 -0.002 0.000 2.326 40 N HA 0.157 4.898 4.740 0.001 0.000 0.239 40 N C -2.334 173.175 175.510 -0.002 0.000 1.301 40 N CA -0.840 52.209 53.050 -0.002 0.000 0.909 40 N CB 0.354 38.841 38.487 -0.001 0.000 1.156 40 N HN 0.173 nan 8.380 nan 0.000 0.462 41 P HA 0.054 nan 4.420 nan 0.000 0.262 41 P C 0.616 177.915 177.300 -0.001 0.000 1.182 41 P CA 0.729 63.828 63.100 -0.002 0.000 0.761 41 P CB 0.206 31.905 31.700 -0.002 0.000 0.795 42 G N 1.383 110.183 108.800 -0.001 0.000 2.179 42 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 42 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 42 G C 0.087 174.987 174.900 -0.000 0.000 0.977 42 G CA -0.039 45.061 45.100 -0.001 0.000 0.641 42 G HN 0.658 nan 8.290 nan 0.000 0.533 43 c N 0.979 119.579 118.600 -0.000 0.000 2.411 43 c HA 0.893 5.464 4.570 0.001 0.000 0.330 43 c C 1.087 175.177 174.090 0.000 0.000 1.224 43 c CA -0.340 55.989 56.329 0.000 0.000 1.770 43 c CB 1.077 43.587 42.510 0.000 0.000 2.297 43 c HN 1.114 nan 8.230 nan 0.000 0.507 44 A N 1.856 124.676 122.820 0.001 0.000 2.425 44 A HA 0.580 4.901 4.320 0.001 0.000 0.242 44 A C 0.678 178.263 177.584 0.001 0.000 1.077 44 A CA 0.345 52.383 52.037 0.001 0.000 0.781 44 A CB -0.092 18.909 19.000 0.002 0.000 1.020 44 A HN 1.214 nan 8.150 nan 0.000 0.494 45 G N -0.127 108.674 108.800 0.001 0.000 2.507 45 G HA2 0.508 4.469 3.960 0.001 0.000 0.271 45 G HA3 0.508 4.469 3.960 0.001 0.000 0.271 45 G C 0.368 175.271 174.900 0.004 0.000 1.189 45 G CA 0.058 45.158 45.100 0.001 0.000 0.859 45 G HN 1.142 nan 8.290 nan 0.000 0.542 46 G N -1.253 107.551 108.800 0.006 0.000 2.448 46 G HA2 0.442 4.403 3.960 0.001 0.000 0.285 46 G HA3 0.442 4.403 3.960 0.001 0.000 0.285 46 G C -0.051 174.857 174.900 0.013 0.000 1.176 46 G CA -0.350 44.757 45.100 0.011 0.000 0.852 46 G HN 0.743 nan 8.290 nan 0.000 0.530 47 V N 1.264 121.187 119.914 0.015 0.000 2.811 47 V HA 0.528 4.648 4.120 0.001 0.000 0.302 47 V C 1.278 177.387 176.094 0.024 0.000 1.063 47 V CA 0.407 62.716 62.300 0.016 0.000 1.088 47 V CB 0.914 32.746 31.823 0.015 0.000 0.982 47 V HN 0.940 nan 8.190 nan 0.000 0.485 48 G N 4.139 112.954 108.800 0.026 0.000 2.483 48 G HA2 0.477 4.438 3.960 0.001 0.000 0.248 48 G HA3 0.477 4.438 3.960 0.001 0.000 0.248 48 G C 0.292 175.213 174.900 0.036 0.000 1.248 48 G CA 0.061 45.184 45.100 0.038 0.000 0.838 48 G HN 1.284 nan 8.290 nan 0.000 0.566 49 G N -0.243 108.584 108.800 0.045 0.000 2.527 49 G HA2 0.595 4.555 3.960 0.001 0.000 0.248 49 G HA3 0.595 4.555 3.960 0.001 0.000 0.248 49 G C 0.555 175.476 174.900 0.035 0.000 1.231 49 G CA 0.310 45.431 45.100 0.035 0.000 0.838 49 G HN 1.075 nan 8.290 nan 0.000 0.570 50 A N 0.710 123.546 122.820 0.027 0.000 2.483 50 A HA 0.580 4.901 4.320 0.001 0.000 0.238 50 A C 1.201 178.805 177.584 0.034 0.000 1.070 50 A CA 0.397 52.450 52.037 0.027 0.000 0.770 50 A CB 0.022 19.033 19.000 0.018 0.000 1.008 50 A HN 1.418 nan 8.150 nan 0.000 0.497 51 G N 0.540 109.366 108.800 0.043 0.000 2.544 51 G HA2 0.467 4.428 3.960 0.001 0.000 0.242 51 G HA3 0.467 4.428 3.960 0.001 0.000 0.242 51 G C 0.544 175.455 174.900 0.018 0.000 1.247 51 G CA 0.161 45.291 45.100 0.049 0.000 0.840 51 G HN 1.213 nan 8.290 nan 0.000 0.578 52 G N -0.433 108.365 108.800 -0.003 0.000 2.467 52 G HA2 0.612 4.573 3.960 0.001 0.000 0.257 52 G HA3 0.612 4.573 3.960 0.001 0.000 0.257 52 G C 0.477 175.367 174.900 -0.017 0.000 1.227 52 G CA 0.333 45.422 45.100 -0.018 0.000 0.835 52 G HN 1.042 nan 8.290 nan 0.000 0.556 53 A N 1.531 124.343 122.820 -0.013 0.000 2.425 53 A HA 0.523 4.844 4.320 0.001 0.000 0.242 53 A C 1.101 178.674 177.584 -0.019 0.000 1.077 53 A CA 0.300 52.331 52.037 -0.011 0.000 0.781 53 A CB 0.372 19.367 19.000 -0.008 0.000 1.020 53 A HN 1.180 nan 8.150 nan 0.000 0.494 54 S N 0.398 116.089 115.700 -0.015 0.000 2.584 54 S HA 0.379 4.850 4.470 0.001 0.000 0.270 54 S C 1.120 175.710 174.600 -0.017 0.000 1.346 54 S CA 0.095 58.284 58.200 -0.019 0.000 1.018 54 S CB 0.541 63.734 63.200 -0.013 0.000 0.899 54 S HN 1.359 nan 8.310 nan 0.000 0.542 55 G N 0.376 109.165 108.800 -0.019 0.000 3.496 55 G HA2 0.468 4.429 3.960 0.001 0.000 0.273 55 G HA3 0.468 4.429 3.960 0.001 0.000 0.273 55 G C 0.904 175.797 174.900 -0.012 0.000 1.279 55 G CA 0.062 45.153 45.100 -0.015 0.000 1.041 55 G HN 1.626 nan 8.290 nan 0.000 0.539 56 G N -0.439 108.355 108.800 -0.010 0.000 2.211 56 G HA2 -0.282 3.679 3.960 0.001 0.000 0.201 56 G HA3 -0.282 3.679 3.960 0.001 0.000 0.201 56 G C 1.349 176.245 174.900 -0.006 0.000 0.997 56 G CA 0.847 45.943 45.100 -0.007 0.000 0.652 56 G HN 1.040 nan 8.290 nan 0.000 0.500 57 T N -1.544 113.006 114.554 -0.007 0.000 3.067 57 T HA 0.404 4.755 4.350 0.001 0.000 0.261 57 T C 2.454 177.152 174.700 -0.003 0.000 1.110 57 T CA 1.880 63.977 62.100 -0.005 0.000 1.113 57 T CB 0.131 68.994 68.868 -0.007 0.000 0.917 57 T HN 2.205 nan 8.240 nan 0.000 0.499 58 G N 0.469 109.267 108.800 -0.003 0.000 2.176 58 G HA2 -0.205 3.756 3.960 0.001 0.000 0.253 58 G HA3 -0.205 3.756 3.960 0.001 0.000 0.253 58 G C 0.049 174.950 174.900 0.002 0.000 0.979 58 G CA -0.054 45.046 45.100 0.000 0.000 0.641 58 G HN 0.774 nan 8.290 nan 0.000 0.530 59 V N 1.611 121.525 119.914 -0.000 0.000 2.275 59 V HA 0.688 4.809 4.120 0.001 0.000 0.272 59 V C 1.115 177.208 176.094 -0.002 0.000 1.028 59 V CA -0.250 62.052 62.300 0.004 0.000 0.810 59 V CB 0.913 32.739 31.823 0.004 0.000 1.043 59 V HN 0.690 nan 8.190 nan 0.000 0.453 60 G N 3.094 111.898 108.800 0.006 0.000 2.539 60 G HA2 0.518 4.479 3.960 0.001 0.000 0.258 60 G HA3 0.518 4.479 3.960 0.001 0.000 0.258 60 G C 0.521 175.430 174.900 0.016 0.000 1.202 60 G CA 0.065 45.167 45.100 0.004 0.000 0.851 60 G HN 0.891 nan 8.290 nan 0.000 0.556 61 G N -0.385 108.414 108.800 -0.001 0.000 2.636 61 G HA2 0.399 4.360 3.960 0.001 0.000 0.246 61 G HA3 0.399 4.360 3.960 0.001 0.000 0.246 61 G C 0.238 175.248 174.900 0.183 0.000 1.216 61 G CA -0.646 44.480 45.100 0.043 0.000 0.854 61 G HN 0.658 nan 8.290 nan 0.000 0.572 62 R N -0.316 120.429 120.500 0.408 0.000 2.539 62 R HA 0.342 4.683 4.340 0.001 0.000 0.275 62 R C 0.988 177.365 176.300 0.127 0.000 1.077 62 R CA 0.064 56.274 56.100 0.184 0.000 1.097 62 R CB 0.798 31.120 30.300 0.037 0.000 1.018 62 R HN 0.572 nan 8.270 nan 0.000 0.483 63 G N 0.773 109.613 108.800 0.067 0.000 2.432 63 G HA2 0.227 4.187 3.960 0.001 0.000 0.239 63 G HA3 0.227 4.187 3.960 0.001 0.000 0.239 63 G C 0.210 175.137 174.900 0.045 0.000 1.291 63 G CA -0.382 44.748 45.100 0.051 0.000 0.863 63 G HN 0.650 nan 8.290 nan 0.000 0.560 64 G N 0.843 109.675 108.800 0.054 0.000 2.594 64 G HA2 0.387 4.348 3.960 0.001 0.000 0.243 64 G HA3 0.387 4.348 3.960 0.001 0.000 0.243 64 G C 0.091 175.011 174.900 0.034 0.000 1.229 64 G CA -0.582 44.553 45.100 0.059 0.000 0.843 64 G HN 0.465 nan 8.290 nan 0.000 0.578 65 K N 0.768 121.182 120.400 0.024 0.000 2.297 65 K HA 0.250 4.571 4.320 0.001 0.000 0.286 65 K C 0.866 177.469 176.600 0.005 0.000 1.053 65 K CA -0.188 56.100 56.287 0.003 0.000 0.940 65 K CB 1.100 33.590 32.500 -0.016 0.000 1.019 65 K HN 0.540 nan 8.250 nan 0.000 0.475 66 G N 1.464 110.266 108.800 0.004 0.000 2.491 66 G HA2 0.253 4.214 3.960 0.001 0.000 0.238 66 G HA3 0.253 4.214 3.960 0.001 0.000 0.238 66 G C 0.290 175.188 174.900 -0.005 0.000 1.277 66 G CA -0.396 44.706 45.100 0.004 0.000 0.851 66 G HN 0.534 nan 8.290 nan 0.000 0.573 67 G N -0.181 108.617 108.800 -0.003 0.000 2.444 67 G HA2 0.407 4.368 3.960 0.001 0.000 0.268 67 G HA3 0.407 4.368 3.960 0.001 0.000 0.268 67 G C 0.478 175.373 174.900 -0.008 0.000 1.203 67 G CA 0.136 45.230 45.100 -0.010 0.000 0.835 67 G HN 0.835 nan 8.290 nan 0.000 0.543 68 S N 0.263 115.956 115.700 -0.012 0.000 2.560 68 S HA 0.601 5.072 4.470 0.001 0.000 0.284 68 S C 0.806 175.402 174.600 -0.007 0.000 1.327 68 S CA 0.808 59.002 58.200 -0.010 0.000 1.055 68 S CB 0.384 63.576 63.200 -0.013 0.000 0.868 68 S HN 1.687 nan 8.310 nan 0.000 0.506 69 G N 1.942 110.739 108.800 -0.005 0.000 2.356 69 G HA2 0.384 4.345 3.960 0.001 0.000 0.281 69 G HA3 0.384 4.345 3.960 0.001 0.000 0.281 69 G C -1.344 173.554 174.900 -0.003 0.000 1.246 69 G CA -0.367 44.731 45.100 -0.004 0.000 0.889 69 G HN 0.676 nan 8.290 nan 0.000 0.486 70 T N 3.101 117.654 114.554 -0.002 0.000 3.241 70 T HA 0.585 4.936 4.350 0.001 0.000 0.387 70 T C -2.598 172.102 174.700 -0.000 0.000 1.451 70 T CA -0.632 61.467 62.100 -0.001 0.000 1.363 70 T CB 1.602 70.469 68.868 -0.001 0.000 1.074 70 T HN 0.497 nan 8.240 nan 0.000 0.598 71 P HA 0.393 nan 4.420 nan 0.000 0.283 71 P C -0.196 177.104 177.300 -0.001 0.000 1.278 71 P CA -0.627 62.472 63.100 -0.001 0.000 0.834 71 P CB 0.884 32.584 31.700 -0.000 0.000 1.150 72 K N -0.619 119.781 120.400 -0.001 0.000 2.319 72 K HA 0.462 4.783 4.320 0.001 0.000 0.265 72 K C 0.644 177.244 176.600 -0.000 0.000 1.000 72 K CA -0.163 56.123 56.287 -0.002 0.000 0.943 72 K CB -1.000 31.498 32.500 -0.003 0.000 0.950 72 K HN 0.719 nan 8.250 nan 0.000 0.485 73 G N -0.122 108.679 108.800 0.001 0.000 2.539 73 G HA2 0.493 4.454 3.960 0.001 0.000 0.258 73 G HA3 0.493 4.454 3.960 0.001 0.000 0.258 73 G C -0.011 174.891 174.900 0.003 0.000 1.202 73 G CA -0.544 44.558 45.100 0.003 0.000 0.851 73 G HN 1.197 nan 8.290 nan 0.000 0.556 74 A N 0.947 123.770 122.820 0.005 0.000 2.332 74 A HA 0.488 4.808 4.320 0.001 0.000 0.258 74 A C 0.135 177.724 177.584 0.008 0.000 1.087 74 A CA -0.483 51.558 52.037 0.006 0.000 0.802 74 A CB 0.318 19.322 19.000 0.006 0.000 1.042 74 A HN 0.604 nan 8.150 nan 0.000 0.489 75 D N 0.424 120.829 120.400 0.007 0.000 2.362 75 D HA 0.421 5.062 4.640 0.001 0.000 0.242 75 D C 0.839 177.148 176.300 0.015 0.000 1.132 75 D CA 0.818 54.824 54.000 0.011 0.000 0.907 75 D CB 0.833 41.637 40.800 0.007 0.000 1.195 75 D HN 0.685 nan 8.370 nan 0.000 0.429 76 G N -0.345 108.467 108.800 0.021 0.000 2.569 76 G HA2 0.457 4.417 3.960 0.001 0.000 0.249 76 G HA3 0.457 4.417 3.960 0.001 0.000 0.249 76 G C -0.079 174.834 174.900 0.021 0.000 1.216 76 G CA -0.340 44.773 45.100 0.023 0.000 0.845 76 G HN 0.549 nan 8.290 nan 0.000 0.568 77 A N 2.072 124.904 122.820 0.020 0.000 2.466 77 A HA 0.537 4.858 4.320 0.001 0.000 0.238 77 A C -1.549 176.050 177.584 0.025 0.000 1.074 77 A CA -0.807 51.242 52.037 0.019 0.000 0.774 77 A CB 0.057 19.066 19.000 0.015 0.000 1.015 77 A HN 0.577 nan 8.150 nan 0.000 0.498 78 P HA 0.219 nan 4.420 nan 0.000 0.274 78 P C 0.363 177.680 177.300 0.028 0.000 1.231 78 P CA 0.175 63.295 63.100 0.033 0.000 0.790 78 P CB 0.554 32.272 31.700 0.029 0.000 0.951 79 G N 0.967 109.786 108.800 0.031 0.000 2.483 79 G HA2 0.406 4.367 3.960 0.001 0.000 0.248 79 G HA3 0.406 4.367 3.960 0.001 0.000 0.248 79 G C 0.035 174.942 174.900 0.012 0.000 1.248 79 G CA -0.216 44.894 45.100 0.018 0.000 0.838 79 G HN 0.676 nan 8.290 nan 0.000 0.566 80 A N 3.427 126.251 122.820 0.007 0.000 2.445 80 A HA 0.564 4.885 4.320 0.001 0.000 0.242 80 A C -1.252 176.334 177.584 0.003 0.000 1.075 80 A CA -0.842 51.198 52.037 0.005 0.000 0.777 80 A CB 0.145 19.146 19.000 0.002 0.000 1.013 80 A HN 0.607 nan 8.150 nan 0.000 0.493 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.101 63.100 0.002 0.000 0.000 81 P CB 0.000 31.702 31.700 0.003 0.000 0.000