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 2pne_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 0.000 174.074 174.090 -0.027 0.000 1.270 1 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 1 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 2 K N 0.531 120.908 120.400 -0.039 0.000 2.562 2 K HA 0.597 4.918 4.320 0.001 0.000 0.267 2 K C 0.197 176.755 176.600 -0.071 0.000 0.938 2 K CA 0.258 56.504 56.287 -0.069 0.000 0.840 2 K CB 1.936 34.378 32.500 -0.096 0.000 1.390 2 K HN 1.663 nan 8.250 nan 0.000 0.428 3 G N 0.971 109.720 108.800 -0.085 0.000 2.664 3 G HA2 0.376 4.337 3.960 0.001 0.000 0.242 3 G HA3 0.376 4.337 3.960 0.001 0.000 0.242 3 G C -0.241 174.607 174.900 -0.086 0.000 1.225 3 G CA -0.070 44.985 45.100 -0.075 0.000 0.849 3 G HN 0.681 nan 8.290 nan 0.000 0.581 4 A N 1.134 123.917 122.820 -0.062 0.000 2.511 4 A HA 0.367 4.688 4.320 0.001 0.000 0.242 4 A C 0.300 177.845 177.584 -0.064 0.000 1.069 4 A CA -0.305 51.699 52.037 -0.055 0.000 0.763 4 A CB 0.129 19.104 19.000 -0.042 0.000 1.001 4 A HN 0.632 nan 8.150 nan 0.000 0.498 5 D N 1.183 121.550 120.400 -0.054 0.000 2.382 5 D HA 0.395 5.036 4.640 0.001 0.000 0.240 5 D C 0.859 177.124 176.300 -0.059 0.000 1.146 5 D CA 0.910 54.889 54.000 -0.035 0.000 0.897 5 D CB 0.746 41.556 40.800 0.018 0.000 1.197 5 D HN 0.682 nan 8.370 nan 0.000 0.432 6 G N -0.318 108.450 108.800 -0.053 0.000 2.467 6 G HA2 0.461 4.422 3.960 0.001 0.000 0.257 6 G HA3 0.461 4.422 3.960 0.001 0.000 0.257 6 G C -0.056 174.742 174.900 -0.171 0.000 1.227 6 G CA -0.399 44.655 45.100 -0.076 0.000 0.835 6 G HN 0.554 nan 8.290 nan 0.000 0.556 7 A N 1.860 124.588 122.820 -0.153 0.000 2.498 7 A HA 0.349 4.670 4.320 0.001 0.000 0.239 7 A C 0.542 178.001 177.584 -0.208 0.000 1.068 7 A CA -0.293 51.617 52.037 -0.212 0.000 0.766 7 A CB -0.031 18.912 19.000 -0.094 0.000 1.003 7 A HN 0.756 nan 8.150 nan 0.000 0.497 8 H N 0.762 119.839 119.070 0.013 0.000 2.771 8 H HA 0.285 4.836 4.556 -0.009 0.000 0.364 8 H C 1.250 176.583 175.328 0.008 0.000 1.133 8 H CA 0.702 56.756 56.048 0.011 0.000 1.423 8 H CB 0.296 30.063 29.762 0.009 0.000 1.425 8 H HN 0.845 nan 8.280 nan 0.000 0.606 9 G N 0.245 109.133 108.800 0.146 0.000 2.651 9 G HA2 0.262 4.223 3.960 0.001 0.000 0.260 9 G HA3 0.262 4.223 3.960 0.001 0.000 0.260 9 G C -0.309 174.634 174.900 0.072 0.000 1.216 9 G CA -0.471 44.677 45.100 0.079 0.000 0.913 9 G HN 0.461 nan 8.290 nan 0.000 0.535 10 V N 0.828 120.768 119.914 0.044 0.000 2.481 10 V HA 0.256 4.377 4.120 0.001 0.000 0.286 10 V C -0.189 175.919 176.094 0.022 0.000 1.042 10 V CA -1.222 61.098 62.300 0.033 0.000 0.928 10 V CB 1.183 33.020 31.823 0.024 0.000 0.986 10 V HN 0.681 nan 8.190 nan 0.000 0.462 11 N N 4.537 123.247 118.700 0.016 0.000 2.492 11 N HA 0.555 5.296 4.740 0.001 0.000 0.262 11 N C 0.215 175.730 175.510 0.008 0.000 1.202 11 N CA 0.847 53.902 53.050 0.008 0.000 0.926 11 N CB 1.506 39.995 38.487 0.003 0.000 1.078 11 N HN 1.071 nan 8.380 nan 0.000 0.454 12 G N -0.501 108.302 108.800 0.006 0.000 2.356 12 G HA2 0.140 4.101 3.960 0.001 0.000 0.281 12 G HA3 0.140 4.101 3.960 0.001 0.000 0.281 12 G C -1.748 173.155 174.900 0.004 0.000 1.246 12 G CA -0.439 44.665 45.100 0.005 0.000 0.889 12 G HN 0.618 nan 8.290 nan 0.000 0.486 13 c N 3.236 121.839 118.600 0.004 0.000 2.647 13 c HA 0.750 5.321 4.570 0.001 0.000 0.273 13 c C -1.713 172.379 174.090 0.004 0.000 1.088 13 c CA -1.160 55.171 56.329 0.004 0.000 1.529 13 c CB -0.842 41.669 42.510 0.003 0.000 1.810 13 c HN 0.656 nan 8.230 nan 0.000 0.422 14 P HA 0.424 nan 4.420 nan 0.000 0.280 14 P C 0.205 177.509 177.300 0.007 0.000 1.272 14 P CA 0.111 63.214 63.100 0.005 0.000 0.819 14 P CB 0.824 32.528 31.700 0.005 0.000 1.122 15 G N 0.245 109.049 108.800 0.007 0.000 2.432 15 G HA2 0.386 4.347 3.960 0.001 0.000 0.239 15 G HA3 0.386 4.347 3.960 0.001 0.000 0.239 15 G C 0.330 175.238 174.900 0.013 0.000 1.291 15 G CA -0.043 45.062 45.100 0.010 0.000 0.863 15 G HN 0.743 nan 8.290 nan 0.000 0.560 16 T N -0.885 113.680 114.554 0.017 0.000 2.912 16 T HA 0.686 5.037 4.350 0.001 0.000 0.280 16 T C 0.559 175.274 174.700 0.024 0.000 0.989 16 T CA -0.099 62.012 62.100 0.019 0.000 0.995 16 T CB 1.584 70.462 68.868 0.018 0.000 1.077 16 T HN 1.096 nan 8.240 nan 0.000 0.531 17 A N 0.679 123.512 122.820 0.022 0.000 2.425 17 A HA 0.596 4.917 4.320 0.001 0.000 0.249 17 A C 1.016 178.621 177.584 0.035 0.000 1.084 17 A CA -0.197 51.855 52.037 0.025 0.000 0.781 17 A CB -0.672 18.340 19.000 0.019 0.000 1.019 17 A HN 1.268 nan 8.150 nan 0.000 0.490 18 G N 0.265 109.093 108.800 0.047 0.000 2.544 18 G HA2 0.543 4.503 3.960 0.001 0.000 0.242 18 G HA3 0.543 4.503 3.960 0.001 0.000 0.242 18 G C 0.384 175.301 174.900 0.028 0.000 1.247 18 G CA 0.252 45.386 45.100 0.057 0.000 0.840 18 G HN 1.431 nan 8.290 nan 0.000 0.578 19 A N 0.783 123.608 122.820 0.008 0.000 2.322 19 A HA 0.713 5.034 4.320 0.001 0.000 0.269 19 A C 0.934 178.519 177.584 0.001 0.000 1.094 19 A CA 0.211 52.246 52.037 -0.003 0.000 0.807 19 A CB 0.381 19.369 19.000 -0.020 0.000 1.047 19 A HN 1.861 nan 8.150 nan 0.000 0.487 20 A N 1.225 124.046 122.820 0.002 0.000 2.498 20 A HA 0.497 4.818 4.320 0.001 0.000 0.239 20 A C 0.999 178.580 177.584 -0.005 0.000 1.068 20 A CA 0.319 52.358 52.037 0.004 0.000 0.766 20 A CB -0.395 18.606 19.000 0.002 0.000 1.003 20 A HN 1.788 nan 8.150 nan 0.000 0.497 21 G N 1.195 109.996 108.800 0.001 0.000 2.544 21 G HA2 0.418 4.379 3.960 0.001 0.000 0.242 21 G HA3 0.418 4.379 3.960 0.001 0.000 0.242 21 G C 0.256 175.139 174.900 -0.028 0.000 1.247 21 G CA -0.030 45.060 45.100 -0.017 0.000 0.840 21 G HN 0.820 nan 8.290 nan 0.000 0.578 22 S N -0.743 114.931 115.700 -0.042 0.000 2.580 22 S HA 0.202 4.673 4.470 0.001 0.000 0.274 22 S C 0.566 175.140 174.600 -0.043 0.000 1.329 22 S CA -0.595 57.582 58.200 -0.038 0.000 1.036 22 S CB 1.772 64.948 63.200 -0.040 0.000 0.919 22 S HN 0.656 nan 8.310 nan 0.000 0.515 23 V N 2.745 122.640 119.914 -0.032 0.000 2.901 23 V HA 0.311 4.432 4.120 0.001 0.000 0.307 23 V C 0.982 177.054 176.094 -0.037 0.000 1.084 23 V CA 0.120 62.402 62.300 -0.030 0.000 1.184 23 V CB 0.330 32.140 31.823 -0.021 0.000 0.941 23 V HN 0.945 nan 8.190 nan 0.000 0.493 24 G N 5.127 113.903 108.800 -0.039 0.000 2.361 24 G HA2 0.475 4.436 3.960 0.001 0.000 0.260 24 G HA3 0.475 4.436 3.960 0.001 0.000 0.260 24 G C 0.438 175.322 174.900 -0.027 0.000 1.261 24 G CA 0.142 45.219 45.100 -0.038 0.000 0.897 24 G HN 1.329 nan 8.290 nan 0.000 0.499 25 G N 2.523 111.308 108.800 -0.025 0.000 2.716 25 G HA2 0.396 4.357 3.960 0.001 0.000 0.251 25 G HA3 0.396 4.357 3.960 0.001 0.000 0.251 25 G C -2.319 172.571 174.900 -0.016 0.000 1.224 25 G CA -0.871 44.218 45.100 -0.019 0.000 0.891 25 G HN 0.505 nan 8.290 nan 0.000 0.561 26 P HA 0.174 nan 4.420 nan 0.000 0.261 26 P C 0.839 178.132 177.300 -0.010 0.000 1.183 26 P CA 1.702 64.796 63.100 -0.010 0.000 0.761 26 P CB 0.727 32.422 31.700 -0.008 0.000 0.785 27 G N 1.539 110.333 108.800 -0.010 0.000 2.157 27 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 27 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 27 G C 0.085 174.978 174.900 -0.012 0.000 0.979 27 G CA -0.175 44.919 45.100 -0.009 0.000 0.650 27 G HN 0.646 nan 8.290 nan 0.000 0.529 28 c N 0.856 119.446 118.600 -0.016 0.000 2.614 28 c HA 0.693 5.264 4.570 0.001 0.000 0.320 28 c C 0.221 174.294 174.090 -0.028 0.000 1.200 28 c CA -1.205 55.110 56.329 -0.022 0.000 1.700 28 c CB 1.566 44.060 42.510 -0.027 0.000 2.275 28 c HN 0.457 nan 8.230 nan 0.000 0.492 29 D N 0.783 121.162 120.400 -0.035 0.000 2.361 29 D HA 0.372 5.012 4.640 0.001 0.000 0.239 29 D C 0.537 176.793 176.300 -0.073 0.000 1.200 29 D CA 0.432 54.405 54.000 -0.044 0.000 0.915 29 D CB 0.499 41.272 40.800 -0.046 0.000 1.170 29 D HN 0.783 nan 8.370 nan 0.000 0.444 30 G N -0.947 107.807 108.800 -0.076 0.000 2.483 30 G HA2 0.464 4.425 3.960 0.001 0.000 0.248 30 G HA3 0.464 4.425 3.960 0.001 0.000 0.248 30 G C 0.428 175.205 174.900 -0.205 0.000 1.248 30 G CA -0.447 44.595 45.100 -0.097 0.000 0.838 30 G HN 0.396 nan 8.290 nan 0.000 0.566 31 G N 0.002 108.692 108.800 -0.184 0.000 2.503 31 G HA2 0.442 4.403 3.960 0.001 0.000 0.257 31 G HA3 0.442 4.403 3.960 0.001 0.000 0.257 31 G C -0.254 174.511 174.900 -0.226 0.000 1.214 31 G CA -0.524 44.420 45.100 -0.260 0.000 0.839 31 G HN 0.625 nan 8.290 nan 0.000 0.559 32 H N -0.063 119.006 119.070 -0.001 0.000 2.525 32 H HA 0.379 4.941 4.556 0.010 0.000 0.339 32 H C 1.056 176.385 175.328 0.002 0.000 1.109 32 H CA 0.034 56.086 56.048 0.007 0.000 1.352 32 H CB 1.163 30.936 29.762 0.018 0.000 1.461 32 H HN 0.625 nan 8.280 nan 0.000 0.533 33 G N 0.806 109.690 108.800 0.140 0.000 2.569 33 G HA2 0.326 4.286 3.960 0.001 0.000 0.249 33 G HA3 0.326 4.286 3.960 0.001 0.000 0.249 33 G C 0.487 175.443 174.900 0.093 0.000 1.216 33 G CA -0.087 45.061 45.100 0.080 0.000 0.845 33 G HN 0.667 nan 8.290 nan 0.000 0.568 34 G N 0.349 109.183 108.800 0.058 0.000 2.527 34 G HA2 0.322 4.282 3.960 0.001 0.000 0.248 34 G HA3 0.322 4.282 3.960 0.001 0.000 0.248 34 G C 0.125 175.165 174.900 0.234 0.000 1.231 34 G CA -0.612 44.559 45.100 0.118 0.000 0.838 34 G HN 0.577 nan 8.290 nan 0.000 0.570 35 N N -0.011 118.959 118.700 0.450 0.000 2.518 35 N HA 0.254 4.995 4.740 0.001 0.000 0.266 35 N C 0.833 176.415 175.510 0.120 0.000 1.196 35 N CA 0.118 53.265 53.050 0.161 0.000 0.947 35 N CB 1.284 39.748 38.487 -0.039 0.000 1.098 35 N HN 0.610 nan 8.380 nan 0.000 0.450 36 G N -0.495 108.339 108.800 0.057 0.000 2.569 36 G HA2 0.392 4.353 3.960 0.001 0.000 0.249 36 G HA3 0.392 4.353 3.960 0.001 0.000 0.249 36 G C 0.493 175.409 174.900 0.027 0.000 1.216 36 G CA -0.507 44.619 45.100 0.043 0.000 0.845 36 G HN 0.498 nan 8.290 nan 0.000 0.568 37 G N 0.327 109.144 108.800 0.029 0.000 2.483 37 G HA2 0.294 4.255 3.960 0.001 0.000 0.248 37 G HA3 0.294 4.255 3.960 0.001 0.000 0.248 37 G C 0.118 175.021 174.900 0.005 0.000 1.248 37 G CA -0.605 44.505 45.100 0.017 0.000 0.838 37 G HN 0.588 nan 8.290 nan 0.000 0.566 38 N N 0.252 118.951 118.700 -0.002 0.000 2.514 38 N HA 0.256 4.997 4.740 0.001 0.000 0.277 38 N C 0.625 176.135 175.510 -0.001 0.000 1.126 38 N CA -0.011 53.036 53.050 -0.005 0.000 0.978 38 N CB 1.671 40.151 38.487 -0.011 0.000 1.106 38 N HN 0.577 nan 8.380 nan 0.000 0.461 39 G N 1.404 110.203 108.800 -0.001 0.000 2.403 39 G HA2 0.075 4.035 3.960 0.001 0.000 0.259 39 G HA3 0.075 4.035 3.960 0.001 0.000 0.259 39 G C 0.302 175.202 174.900 -0.001 0.000 1.244 39 G CA -0.466 44.634 45.100 0.000 0.000 0.849 39 G HN 0.578 nan 8.290 nan 0.000 0.532 40 N N 1.758 120.458 118.700 0.000 0.000 2.297 40 N HA 0.135 4.876 4.740 0.001 0.000 0.232 40 N C -2.417 173.093 175.510 -0.001 0.000 1.311 40 N CA -0.849 52.201 53.050 -0.000 0.000 0.897 40 N CB 0.441 38.928 38.487 0.000 0.000 1.137 40 N HN 0.244 nan 8.380 nan 0.000 0.449 41 P HA -0.031 nan 4.420 nan 0.000 0.260 41 P C 0.581 177.881 177.300 -0.000 0.000 1.172 41 P CA 0.980 64.079 63.100 -0.001 0.000 0.760 41 P CB 0.251 31.950 31.700 -0.001 0.000 0.773 42 G N 1.320 110.120 108.800 -0.001 0.000 2.176 42 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 42 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 42 G C 0.069 174.970 174.900 0.000 0.000 0.979 42 G CA -0.057 45.043 45.100 -0.000 0.000 0.641 42 G HN 0.670 nan 8.290 nan 0.000 0.530 43 c N 0.573 119.174 118.600 0.000 0.000 2.614 43 c HA 0.921 5.491 4.570 0.001 0.000 0.320 43 c C 1.042 175.133 174.090 0.001 0.000 1.200 43 c CA -0.408 55.922 56.329 0.001 0.000 1.700 43 c CB 1.236 43.747 42.510 0.002 0.000 2.275 43 c HN 1.218 nan 8.230 nan 0.000 0.492 44 A N 1.329 124.151 122.820 0.002 0.000 2.425 44 A HA 0.567 4.888 4.320 0.001 0.000 0.242 44 A C 0.644 178.230 177.584 0.003 0.000 1.077 44 A CA 0.444 52.483 52.037 0.002 0.000 0.781 44 A CB -0.184 18.818 19.000 0.003 0.000 1.020 44 A HN 1.281 nan 8.150 nan 0.000 0.494 45 G N -0.186 108.616 108.800 0.003 0.000 2.476 45 G HA2 0.516 4.477 3.960 0.001 0.000 0.286 45 G HA3 0.516 4.477 3.960 0.001 0.000 0.286 45 G C 0.361 175.264 174.900 0.006 0.000 1.177 45 G CA 0.045 45.147 45.100 0.003 0.000 0.870 45 G HN 1.143 nan 8.290 nan 0.000 0.528 46 G N -1.127 107.679 108.800 0.009 0.000 2.476 46 G HA2 0.437 4.398 3.960 0.001 0.000 0.269 46 G HA3 0.437 4.398 3.960 0.001 0.000 0.269 46 G C 0.027 174.936 174.900 0.015 0.000 1.195 46 G CA -0.312 44.796 45.100 0.014 0.000 0.843 46 G HN 0.783 nan 8.290 nan 0.000 0.545 47 V N 1.388 121.312 119.914 0.016 0.000 2.811 47 V HA 0.553 4.673 4.120 0.001 0.000 0.302 47 V C 1.251 177.360 176.094 0.026 0.000 1.063 47 V CA 0.360 62.670 62.300 0.017 0.000 1.088 47 V CB 0.884 32.716 31.823 0.015 0.000 0.982 47 V HN 0.949 nan 8.190 nan 0.000 0.485 48 G N 4.130 112.946 108.800 0.027 0.000 2.483 48 G HA2 0.476 4.436 3.960 0.001 0.000 0.248 48 G HA3 0.476 4.436 3.960 0.001 0.000 0.248 48 G C 0.314 175.237 174.900 0.038 0.000 1.248 48 G CA 0.032 45.156 45.100 0.039 0.000 0.838 48 G HN 1.317 nan 8.290 nan 0.000 0.566 49 G N -0.353 108.475 108.800 0.047 0.000 2.527 49 G HA2 0.588 4.549 3.960 0.001 0.000 0.248 49 G HA3 0.588 4.549 3.960 0.001 0.000 0.248 49 G C 0.515 175.438 174.900 0.037 0.000 1.231 49 G CA 0.356 45.478 45.100 0.036 0.000 0.838 49 G HN 1.040 nan 8.290 nan 0.000 0.570 50 A N 0.570 123.407 122.820 0.028 0.000 2.386 50 A HA 0.659 4.980 4.320 0.001 0.000 0.248 50 A C 1.064 178.668 177.584 0.035 0.000 1.082 50 A CA 0.310 52.364 52.037 0.028 0.000 0.789 50 A CB 0.236 19.247 19.000 0.019 0.000 1.025 50 A HN 1.346 nan 8.150 nan 0.000 0.490 51 G N -0.070 108.756 108.800 0.043 0.000 2.503 51 G HA2 0.488 4.449 3.960 0.001 0.000 0.257 51 G HA3 0.488 4.449 3.960 0.001 0.000 0.257 51 G C 0.449 175.359 174.900 0.017 0.000 1.214 51 G CA 0.153 45.282 45.100 0.048 0.000 0.839 51 G HN 1.132 nan 8.290 nan 0.000 0.559 52 G N -0.673 108.124 108.800 -0.005 0.000 2.507 52 G HA2 0.624 4.584 3.960 0.001 0.000 0.271 52 G HA3 0.624 4.584 3.960 0.001 0.000 0.271 52 G C 0.333 175.223 174.900 -0.017 0.000 1.189 52 G CA 0.275 45.364 45.100 -0.019 0.000 0.859 52 G HN 1.011 nan 8.290 nan 0.000 0.542 53 A N 0.623 123.434 122.820 -0.014 0.000 2.351 53 A HA 0.577 4.898 4.320 0.001 0.000 0.257 53 A C 0.977 178.550 177.584 -0.018 0.000 1.087 53 A CA 0.080 52.111 52.037 -0.011 0.000 0.798 53 A CB 0.542 19.538 19.000 -0.008 0.000 1.033 53 A HN 1.091 nan 8.150 nan 0.000 0.488 54 S N 0.276 115.968 115.700 -0.013 0.000 2.572 54 S HA 0.383 4.854 4.470 0.001 0.000 0.279 54 S C 0.969 175.561 174.600 -0.014 0.000 1.341 54 S CA 0.128 58.320 58.200 -0.015 0.000 1.043 54 S CB 0.438 63.633 63.200 -0.007 0.000 0.887 54 S HN 1.325 nan 8.310 nan 0.000 0.516 55 G N 1.375 110.165 108.800 -0.016 0.000 3.882 55 G HA2 0.470 4.431 3.960 0.001 0.000 0.283 55 G HA3 0.470 4.431 3.960 0.001 0.000 0.283 55 G C 0.913 175.807 174.900 -0.009 0.000 1.283 55 G CA -0.055 45.038 45.100 -0.013 0.000 1.402 55 G HN 1.656 nan 8.290 nan 0.000 0.618 56 G N 0.050 108.846 108.800 -0.007 0.000 2.132 56 G HA2 -0.275 3.686 3.960 0.001 0.000 0.234 56 G HA3 -0.275 3.686 3.960 0.001 0.000 0.234 56 G C 1.096 175.994 174.900 -0.003 0.000 0.989 56 G CA 1.065 46.163 45.100 -0.004 0.000 0.676 56 G HN 1.275 nan 8.290 nan 0.000 0.522 57 T N -2.939 111.612 114.554 -0.004 0.000 3.022 57 T HA 0.452 4.803 4.350 0.001 0.000 0.250 57 T C 2.324 177.024 174.700 0.001 0.000 1.060 57 T CA 1.581 63.680 62.100 -0.002 0.000 1.013 57 T CB 0.500 69.366 68.868 -0.004 0.000 0.982 57 T HN 2.133 nan 8.240 nan 0.000 0.508 58 G N 0.821 109.622 108.800 0.002 0.000 2.159 58 G HA2 -0.201 3.759 3.960 0.001 0.000 0.256 58 G HA3 -0.201 3.759 3.960 0.001 0.000 0.256 58 G C 0.002 174.907 174.900 0.009 0.000 0.977 58 G CA 0.026 45.129 45.100 0.005 0.000 0.652 58 G HN 0.879 nan 8.290 nan 0.000 0.531 59 V N 0.877 120.795 119.914 0.008 0.000 2.325 59 V HA 0.736 4.857 4.120 0.001 0.000 0.280 59 V C 0.966 177.066 176.094 0.010 0.000 1.016 59 V CA -0.318 61.992 62.300 0.016 0.000 0.818 59 V CB 1.060 32.894 31.823 0.019 0.000 1.019 59 V HN 0.710 nan 8.190 nan 0.000 0.434 60 G N 2.822 111.634 108.800 0.020 0.000 2.528 60 G HA2 0.572 4.533 3.960 0.001 0.000 0.289 60 G HA3 0.572 4.533 3.960 0.001 0.000 0.289 60 G C 0.400 175.324 174.900 0.040 0.000 1.192 60 G CA -0.106 45.004 45.100 0.017 0.000 0.921 60 G HN 0.939 nan 8.290 nan 0.000 0.512 61 G N -0.291 108.525 108.800 0.026 0.000 2.527 61 G HA2 0.428 4.389 3.960 0.001 0.000 0.248 61 G HA3 0.428 4.389 3.960 0.001 0.000 0.248 61 G C 0.228 175.260 174.900 0.220 0.000 1.231 61 G CA -0.591 44.565 45.100 0.094 0.000 0.838 61 G HN 0.451 nan 8.290 nan 0.000 0.570 62 R N 0.199 120.970 120.500 0.451 0.000 2.594 62 R HA 0.248 4.589 4.340 0.001 0.000 0.272 62 R C 0.969 177.345 176.300 0.127 0.000 1.074 62 R CA -0.140 56.061 56.100 0.168 0.000 1.105 62 R CB 0.643 30.920 30.300 -0.038 0.000 1.008 62 R HN 0.570 nan 8.270 nan 0.000 0.472 63 G N 0.057 108.895 108.800 0.064 0.000 2.527 63 G HA2 0.323 4.284 3.960 0.001 0.000 0.248 63 G HA3 0.323 4.284 3.960 0.001 0.000 0.248 63 G C 0.169 175.097 174.900 0.047 0.000 1.231 63 G CA -0.245 44.886 45.100 0.052 0.000 0.838 63 G HN 0.560 nan 8.290 nan 0.000 0.570 64 G N 0.476 109.310 108.800 0.057 0.000 2.569 64 G HA2 0.410 4.371 3.960 0.001 0.000 0.249 64 G HA3 0.410 4.371 3.960 0.001 0.000 0.249 64 G C 0.072 174.993 174.900 0.035 0.000 1.216 64 G CA -0.581 44.557 45.100 0.062 0.000 0.845 64 G HN 0.453 nan 8.290 nan 0.000 0.568 65 K N 0.564 120.978 120.400 0.023 0.000 2.298 65 K HA 0.255 4.576 4.320 0.001 0.000 0.280 65 K C 0.949 177.554 176.600 0.008 0.000 1.032 65 K CA -0.185 56.104 56.287 0.004 0.000 0.958 65 K CB 0.970 33.461 32.500 -0.016 0.000 0.978 65 K HN 0.543 nan 8.250 nan 0.000 0.472 66 G N 0.915 109.718 108.800 0.005 0.000 2.614 66 G HA2 0.287 4.248 3.960 0.001 0.000 0.239 66 G HA3 0.287 4.248 3.960 0.001 0.000 0.239 66 G C 0.217 175.117 174.900 -0.001 0.000 1.240 66 G CA -0.381 44.722 45.100 0.006 0.000 0.842 66 G HN 0.520 nan 8.290 nan 0.000 0.584 67 G N -0.117 108.684 108.800 0.002 0.000 2.467 67 G HA2 0.427 4.388 3.960 0.001 0.000 0.257 67 G HA3 0.427 4.388 3.960 0.001 0.000 0.257 67 G C 0.435 175.332 174.900 -0.005 0.000 1.227 67 G CA -0.171 44.927 45.100 -0.004 0.000 0.835 67 G HN 0.698 nan 8.290 nan 0.000 0.556 68 S N -0.666 115.029 115.700 -0.009 0.000 2.576 68 S HA 0.638 5.109 4.470 0.001 0.000 0.272 68 S C 0.825 175.422 174.600 -0.005 0.000 1.352 68 S CA 0.703 58.899 58.200 -0.008 0.000 1.021 68 S CB 1.072 64.265 63.200 -0.010 0.000 0.887 68 S HN 1.561 nan 8.310 nan 0.000 0.542 69 G N 0.205 109.003 108.800 -0.004 0.000 2.345 69 G HA2 0.359 4.320 3.960 0.001 0.000 0.285 69 G HA3 0.359 4.320 3.960 0.001 0.000 0.285 69 G C -1.559 173.340 174.900 -0.001 0.000 1.297 69 G CA -0.760 44.339 45.100 -0.002 0.000 0.875 69 G HN 0.628 nan 8.290 nan 0.000 0.506 70 T N 3.079 117.633 114.554 -0.001 0.000 3.068 70 T HA 0.618 4.968 4.350 0.001 0.000 0.364 70 T C -2.488 172.213 174.700 0.000 0.000 1.161 70 T CA -0.645 61.455 62.100 -0.000 0.000 1.155 70 T CB 1.802 70.670 68.868 -0.001 0.000 1.060 70 T HN 0.570 nan 8.240 nan 0.000 0.513 71 P HA 0.352 nan 4.420 nan 0.000 0.278 71 P C -0.306 176.994 177.300 0.001 0.000 1.266 71 P CA -0.890 62.210 63.100 0.000 0.000 0.807 71 P CB 1.135 32.836 31.700 0.001 0.000 1.094 72 K N -0.154 120.246 120.400 -0.000 0.000 2.276 72 K HA 0.411 4.732 4.320 0.001 0.000 0.259 72 K C 0.548 177.149 176.600 0.002 0.000 1.001 72 K CA -0.524 55.763 56.287 -0.000 0.000 0.927 72 K CB -0.263 32.236 32.500 -0.002 0.000 0.969 72 K HN 0.483 nan 8.250 nan 0.000 0.490 73 G N 0.305 109.107 108.800 0.002 0.000 2.432 73 G HA2 0.408 4.369 3.960 0.001 0.000 0.257 73 G HA3 0.408 4.369 3.960 0.001 0.000 0.257 73 G C -0.390 174.513 174.900 0.005 0.000 1.238 73 G CA -0.571 44.532 45.100 0.005 0.000 0.838 73 G HN 0.839 nan 8.290 nan 0.000 0.547 74 A N 2.059 124.882 122.820 0.006 0.000 2.366 74 A HA 0.450 4.771 4.320 0.001 0.000 0.249 74 A C 0.333 177.922 177.584 0.009 0.000 1.084 74 A CA -0.455 51.586 52.037 0.006 0.000 0.794 74 A CB 0.272 19.276 19.000 0.007 0.000 1.034 74 A HN 0.632 nan 8.150 nan 0.000 0.491 75 D N 0.223 120.628 120.400 0.008 0.000 2.368 75 D HA 0.400 5.040 4.640 0.001 0.000 0.240 75 D C 0.879 177.189 176.300 0.016 0.000 1.169 75 D CA 0.983 54.989 54.000 0.011 0.000 0.906 75 D CB 0.575 41.379 40.800 0.008 0.000 1.187 75 D HN 0.696 nan 8.370 nan 0.000 0.435 76 G N -0.576 108.237 108.800 0.022 0.000 2.569 76 G HA2 0.457 4.418 3.960 0.001 0.000 0.249 76 G HA3 0.457 4.418 3.960 0.001 0.000 0.249 76 G C -0.299 174.615 174.900 0.023 0.000 1.216 76 G CA -0.310 44.804 45.100 0.025 0.000 0.845 76 G HN 0.514 nan 8.290 nan 0.000 0.568 77 A N 2.685 125.518 122.820 0.021 0.000 2.340 77 A HA 0.709 5.030 4.320 0.001 0.000 0.268 77 A C -1.697 175.903 177.584 0.027 0.000 1.100 77 A CA -1.247 50.802 52.037 0.020 0.000 0.803 77 A CB 0.570 19.580 19.000 0.015 0.000 1.043 77 A HN 0.576 nan 8.150 nan 0.000 0.488 78 P HA 0.229 nan 4.420 nan 0.000 0.272 78 P C 0.393 177.713 177.300 0.032 0.000 1.240 78 P CA 0.132 63.256 63.100 0.039 0.000 0.791 78 P CB 0.536 32.258 31.700 0.036 0.000 0.978 79 G N -0.053 108.769 108.800 0.036 0.000 2.537 79 G HA2 0.452 4.412 3.960 0.001 0.000 0.273 79 G HA3 0.452 4.412 3.960 0.001 0.000 0.273 79 G C -0.356 174.555 174.900 0.017 0.000 1.189 79 G CA -0.457 44.656 45.100 0.021 0.000 0.881 79 G HN 0.615 nan 8.290 nan 0.000 0.535 80 A N 2.478 125.304 122.820 0.009 0.000 2.522 80 A HA 0.478 4.798 4.320 0.001 0.000 0.256 80 A C -1.456 176.132 177.584 0.007 0.000 1.086 80 A CA -0.645 51.396 52.037 0.007 0.000 0.763 80 A CB -0.107 18.895 19.000 0.004 0.000 1.024 80 A HN 0.534 nan 8.150 nan 0.000 0.502 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P CA 0.000 63.105 63.100 0.009 0.000 0.000 81 P CB 0.000 31.708 31.700 0.013 0.000 0.000