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 1k7t_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSGME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GKTcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGYcG LGSEFcGEGc QNGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.217 176.300 -0.138 0.000 0.893 2 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 2 R CB 0.000 30.146 30.300 -0.256 0.000 0.687 3 c N -1.412 117.099 118.600 -0.148 0.000 3.018 3 c HA 0.950 5.519 4.570 -0.001 0.000 0.393 3 c C 1.362 175.402 174.090 -0.084 0.000 2.195 3 c CA 0.302 56.575 56.329 -0.092 0.000 1.696 3 c CB 0.459 42.929 42.510 -0.067 0.000 2.455 3 c HN 1.182 nan 8.230 nan 0.000 0.478 4 G N 0.898 109.663 108.800 -0.059 0.000 2.582 4 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.300 4 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.300 4 G C 0.698 175.570 174.900 -0.048 0.000 1.300 4 G CA 1.006 46.077 45.100 -0.048 0.000 0.959 4 G HN 1.408 nan 8.290 nan 0.000 0.548 5 E N -0.119 120.057 120.200 -0.040 0.000 2.338 5 E HA -0.102 4.247 4.350 -0.001 0.000 0.197 5 E C 1.924 178.501 176.600 -0.038 0.000 1.007 5 E CA 1.602 57.982 56.400 -0.033 0.000 0.849 5 E CB -0.116 29.570 29.700 -0.023 0.000 0.774 5 E HN 0.519 nan 8.360 nan 0.000 0.506 6 Q N 0.406 120.173 119.800 -0.056 0.000 2.415 6 Q HA 0.166 4.506 4.340 -0.001 0.000 0.206 6 Q C 1.073 177.022 176.000 -0.084 0.000 0.946 6 Q CA 0.913 56.672 55.803 -0.072 0.000 0.951 6 Q CB 0.752 29.419 28.738 -0.118 0.000 1.026 6 Q HN 0.419 nan 8.270 nan 0.000 0.510 7 G N -1.445 107.313 108.800 -0.070 0.000 4.213 7 G HA2 0.191 4.150 3.960 -0.001 0.000 0.274 7 G HA3 0.191 4.150 3.960 -0.001 0.000 0.274 7 G C -0.635 174.239 174.900 -0.044 0.000 1.033 7 G CA -0.204 44.859 45.100 -0.063 0.000 0.822 7 G HN 0.039 nan 8.290 nan 0.000 0.432 8 S N -0.342 115.335 115.700 -0.037 0.000 3.590 8 S HA -0.003 4.466 4.470 -0.001 0.000 0.527 8 S C 1.634 176.217 174.600 -0.029 0.000 0.745 8 S CA 0.843 59.026 58.200 -0.027 0.000 1.392 8 S CB -1.585 61.603 63.200 -0.021 0.000 0.906 8 S HN 2.189 nan 8.310 nan 0.000 0.760 9 G N 0.895 109.677 108.800 -0.030 0.000 2.309 9 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.286 9 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.286 9 G C 0.089 174.966 174.900 -0.037 0.000 1.002 9 G CA 1.184 46.265 45.100 -0.032 0.000 0.786 9 G HN 0.984 nan 8.290 nan 0.000 0.511 10 M N -0.161 119.415 119.600 -0.041 0.000 2.228 10 M HA 0.598 5.077 4.480 -0.001 0.000 0.326 10 M C 0.416 176.686 176.300 -0.050 0.000 1.122 10 M CA 0.339 55.612 55.300 -0.044 0.000 1.161 10 M CB 0.546 33.119 32.600 -0.044 0.000 1.437 10 M HN 0.264 nan 8.290 nan 0.000 0.465 11 E N 1.129 121.298 120.200 -0.051 0.000 2.312 11 E HA 0.410 4.759 4.350 -0.001 0.000 0.267 11 E C -1.359 175.210 176.600 -0.052 0.000 0.894 11 E CA -1.020 55.345 56.400 -0.058 0.000 0.773 11 E CB 1.662 31.318 29.700 -0.073 0.000 1.241 11 E HN 0.657 nan 8.360 nan 0.000 0.432 12 c N 2.969 121.538 118.600 -0.053 0.000 2.604 12 c HA 0.374 4.943 4.570 -0.001 0.000 0.396 12 c C -1.578 172.487 174.090 -0.042 0.000 1.282 12 c CA -0.929 55.372 56.329 -0.047 0.000 2.292 12 c CB -0.709 41.769 42.510 -0.052 0.000 2.633 12 c HN 0.612 nan 8.230 nan 0.000 0.620 13 P HA 0.181 nan 4.420 nan 0.000 0.279 13 P C -0.525 176.768 177.300 -0.013 0.000 1.276 13 P CA -0.110 62.978 63.100 -0.020 0.000 0.801 13 P CB 0.318 32.008 31.700 -0.016 0.000 1.127 14 N N 0.971 119.673 118.700 0.003 0.000 2.701 14 N HA -0.222 4.517 4.740 -0.001 0.000 0.252 14 N C 0.063 175.588 175.510 0.026 0.000 1.002 14 N CA 0.995 54.057 53.050 0.020 0.000 0.758 14 N CB -1.818 36.679 38.487 0.016 0.000 0.937 14 N HN 0.512 nan 8.380 nan 0.000 0.538 15 N N -3.105 115.608 118.700 0.022 0.000 2.815 15 N HA -0.229 4.511 4.740 -0.001 0.000 0.247 15 N C -0.349 175.173 175.510 0.020 0.000 1.030 15 N CA 0.740 53.810 53.050 0.033 0.000 0.881 15 N CB -1.008 37.528 38.487 0.082 0.000 1.134 15 N HN 0.309 nan 8.380 nan 0.000 0.582 16 L N 1.064 122.282 121.223 -0.009 0.000 2.483 16 L HA 0.012 4.352 4.340 -0.001 0.000 0.276 16 L C 0.897 177.743 176.870 -0.041 0.000 1.213 16 L CA 0.235 55.054 54.840 -0.036 0.000 0.843 16 L CB 0.303 42.318 42.059 -0.073 0.000 1.107 16 L HN 0.179 nan 8.230 nan 0.000 0.487 17 c N 2.000 120.571 118.600 -0.050 0.000 2.527 17 c HA 0.230 4.799 4.570 -0.001 0.000 0.396 17 c C 0.611 174.688 174.090 -0.022 0.000 1.289 17 c CA -1.178 55.132 56.329 -0.032 0.000 2.047 17 c CB 0.035 42.522 42.510 -0.038 0.000 2.568 17 c HN 0.863 nan 8.230 nan 0.000 0.573 18 c N 5.656 124.254 118.600 -0.003 0.000 2.223 18 c HA 0.530 5.099 4.570 -0.001 0.000 0.324 18 c C 1.004 175.126 174.090 0.054 0.000 1.196 18 c CA -0.345 55.998 56.329 0.023 0.000 1.628 18 c CB -1.545 40.958 42.510 -0.011 0.000 2.229 18 c HN 1.080 nan 8.230 nan 0.000 0.486 19 S N 4.764 120.557 115.700 0.154 0.000 2.596 19 S HA 0.082 4.551 4.470 -0.001 0.000 0.260 19 S C 1.283 175.891 174.600 0.013 0.000 1.336 19 S CA 0.140 58.405 58.200 0.107 0.000 0.993 19 S CB 0.567 63.898 63.200 0.219 0.000 0.923 19 S HN 0.894 nan 8.310 nan 0.000 0.567 20 Q N -0.113 119.604 119.800 -0.139 0.000 2.217 20 Q HA -0.234 4.106 4.340 -0.001 0.000 0.209 20 Q C 0.797 176.632 176.000 -0.274 0.000 0.988 20 Q CA 1.932 57.566 55.803 -0.281 0.000 0.878 20 Q CB -0.814 27.623 28.738 -0.501 0.000 0.909 20 Q HN 0.887 nan 8.270 nan 0.000 0.424 21 Y N 0.250 120.624 120.300 0.123 0.000 2.466 21 Y HA 0.338 4.888 4.550 -0.001 0.000 0.272 21 Y C 1.335 177.323 175.900 0.146 0.000 1.169 21 Y CA 0.096 58.314 58.100 0.197 0.000 1.285 21 Y CB 0.661 39.303 38.460 0.304 0.000 1.078 21 Y HN 0.309 nan 8.280 nan 0.000 0.523 22 G N -0.413 108.470 108.800 0.137 0.000 2.203 22 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.231 22 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.231 22 G C -0.724 173.946 174.900 -0.384 0.000 1.058 22 G CA -0.531 44.482 45.100 -0.145 0.000 0.781 22 G HN 0.347 nan 8.290 nan 0.000 0.496 23 Y N -1.251 119.118 120.300 0.115 0.000 2.462 23 Y HA 0.564 5.113 4.550 -0.001 0.000 0.346 23 Y C 0.938 176.863 175.900 0.042 0.000 0.976 23 Y CA -1.209 56.952 58.100 0.101 0.000 1.044 23 Y CB 1.488 40.052 38.460 0.174 0.000 1.230 23 Y HN 0.252 nan 8.280 nan 0.000 0.455 24 c N 2.647 121.291 118.600 0.074 0.000 2.576 24 c HA 0.785 5.354 4.570 -0.001 0.000 0.401 24 c C 0.900 174.792 174.090 -0.330 0.000 1.314 24 c CA 0.021 56.301 56.329 -0.081 0.000 1.855 24 c CB -0.906 41.562 42.510 -0.070 0.000 2.537 24 c HN 1.008 nan 8.230 nan 0.000 0.578 25 G N 3.674 112.135 108.800 -0.564 0.000 2.548 25 G HA2 0.640 4.599 3.960 -0.001 0.000 0.301 25 G HA3 0.640 4.599 3.960 -0.001 0.000 0.301 25 G C -1.796 172.756 174.900 -0.581 0.000 1.349 25 G CA -0.434 44.029 45.100 -1.062 0.000 0.792 25 G HN 0.447 nan 8.290 nan 0.000 0.481 26 M N 0.457 119.828 119.600 -0.383 0.000 2.267 26 M HA 0.675 5.154 4.480 -0.001 0.000 0.289 26 M C 0.002 176.406 176.300 0.172 0.000 1.043 26 M CA -0.163 55.119 55.300 -0.030 0.000 0.928 26 M CB 1.263 33.869 32.600 0.010 0.000 1.613 26 M HN 1.758 nan 8.290 nan 0.000 0.450 27 G N 1.259 110.168 108.800 0.182 0.000 2.352 27 G HA2 0.283 4.243 3.960 -0.001 0.000 0.302 27 G HA3 0.283 4.243 3.960 -0.001 0.000 0.302 27 G C 0.247 175.044 174.900 -0.172 0.000 1.370 27 G CA -0.262 44.937 45.100 0.165 0.000 0.918 27 G HN 0.792 nan 8.290 nan 0.000 0.610 28 G N -0.819 107.873 108.800 -0.180 0.000 2.448 28 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.219 28 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.219 28 G C 0.851 175.506 174.900 -0.409 0.000 1.127 28 G CA 1.626 46.419 45.100 -0.512 0.000 0.766 28 G HN 0.610 nan 8.290 nan 0.000 0.552 29 D N -1.155 119.068 120.400 -0.294 0.000 2.336 29 D HA 0.108 4.747 4.640 -0.001 0.000 0.229 29 D C 0.702 176.692 176.300 -0.515 0.000 1.061 29 D CA 0.391 54.154 54.000 -0.395 0.000 0.875 29 D CB 0.248 40.783 40.800 -0.441 0.000 0.904 29 D HN 0.535 nan 8.370 nan 0.000 0.525 30 Y N -1.392 118.778 120.300 -0.216 0.000 2.731 30 Y HA 0.050 4.599 4.550 -0.001 0.000 0.269 30 Y C 2.206 177.941 175.900 -0.274 0.000 1.156 30 Y CA -0.131 57.867 58.100 -0.170 0.000 1.191 30 Y CB 0.202 38.596 38.460 -0.110 0.000 1.382 30 Y HN -0.016 nan 8.280 nan 0.000 0.477 31 c N 0.711 119.111 118.600 -0.334 0.000 2.594 31 c HA 0.273 4.842 4.570 -0.001 0.000 0.265 31 c C 2.191 175.852 174.090 -0.715 0.000 1.351 31 c CA 0.395 56.348 56.329 -0.626 0.000 1.744 31 c CB -1.466 40.412 42.510 -1.053 0.000 1.890 31 c HN 0.639 nan 8.230 nan 0.000 0.551 32 G N 0.950 109.375 108.800 -0.625 0.000 2.751 32 G HA2 0.113 4.072 3.960 -0.001 0.000 0.142 32 G HA3 0.113 4.072 3.960 -0.001 0.000 0.142 32 G C -0.039 174.771 174.900 -0.151 0.000 1.783 32 G CA -0.180 44.716 45.100 -0.339 0.000 1.018 32 G HN 0.451 nan 8.290 nan 0.000 0.474 33 K N -0.109 120.230 120.400 -0.103 0.000 2.174 33 K HA 0.472 4.791 4.320 -0.001 0.000 0.275 33 K C 0.800 177.335 176.600 -0.109 0.000 1.015 33 K CA 0.384 56.628 56.287 -0.073 0.000 0.933 33 K CB 1.349 33.819 32.500 -0.049 0.000 1.025 33 K HN 0.793 nan 8.250 nan 0.000 0.463 34 G N 1.273 110.015 108.800 -0.097 0.000 2.268 34 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.240 34 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.240 34 G C 0.465 175.304 174.900 -0.103 0.000 1.010 34 G CA -0.072 44.951 45.100 -0.129 0.000 0.618 34 G HN 0.734 nan 8.290 nan 0.000 0.516 35 c N 1.572 120.119 118.600 -0.088 0.000 2.431 35 c HA 0.362 4.932 4.570 -0.001 0.000 0.397 35 c C 1.992 176.057 174.090 -0.042 0.000 1.436 35 c CA 1.592 57.883 56.329 -0.062 0.000 1.596 35 c CB 0.157 42.623 42.510 -0.075 0.000 2.550 35 c HN 0.657 nan 8.230 nan 0.000 0.596 36 Q N 3.214 122.996 119.800 -0.031 0.000 2.353 36 Q HA 0.219 4.558 4.340 -0.001 0.000 0.240 36 Q C 0.348 176.335 176.000 -0.021 0.000 0.868 36 Q CA 0.387 56.173 55.803 -0.027 0.000 0.944 36 Q CB 0.210 28.928 28.738 -0.033 0.000 1.104 36 Q HN 0.959 nan 8.270 nan 0.000 0.531 37 N N -1.446 117.243 118.700 -0.020 0.000 3.355 37 N HA 0.392 5.132 4.740 -0.001 0.000 0.238 37 N C -0.299 175.203 175.510 -0.014 0.000 1.466 37 N CA 0.012 53.048 53.050 -0.023 0.000 0.882 37 N CB 1.239 39.694 38.487 -0.054 0.000 1.406 37 N HN 0.101 nan 8.380 nan 0.000 0.500 38 G N -0.380 108.415 108.800 -0.009 0.000 2.472 38 G HA2 0.241 4.200 3.960 -0.001 0.000 0.205 38 G HA3 0.241 4.200 3.960 -0.001 0.000 0.205 38 G C -0.348 174.625 174.900 0.121 0.000 1.270 38 G CA 0.076 45.188 45.100 0.020 0.000 0.974 38 G HN 1.357 nan 8.290 nan 0.000 0.542 39 A N -0.493 122.384 122.820 0.095 0.000 2.958 39 A HA 0.467 4.787 4.320 -0.001 0.000 0.247 39 A C 1.069 178.726 177.584 0.121 0.000 1.679 39 A CA 0.818 52.911 52.037 0.094 0.000 1.345 39 A CB -1.351 17.713 19.000 0.107 0.000 1.013 39 A HN 1.613 nan 8.150 nan 0.000 0.641 40 c N 0.920 119.567 118.600 0.079 0.000 2.592 40 c HA -0.048 4.521 4.570 -0.001 0.000 0.408 40 c C 1.391 175.596 174.090 0.192 0.000 1.436 40 c CA -0.345 56.025 56.329 0.067 0.000 1.595 40 c CB -1.466 41.067 42.510 0.039 0.000 2.487 40 c HN 0.847 nan 8.230 nan 0.000 0.610 41 W N 2.202 123.501 121.300 -0.001 0.000 2.321 41 W HA -0.080 4.579 4.660 -0.001 0.000 0.285 41 W C 1.317 177.829 176.519 -0.012 0.000 1.213 41 W CA 1.125 58.466 57.345 -0.007 0.000 1.205 41 W CB -0.999 28.463 29.460 0.003 0.000 1.134 41 W HN 0.511 nan 8.180 nan 0.000 0.549 42 T N 0.713 115.390 114.554 0.206 0.000 2.977 42 T HA 0.266 4.615 4.350 -0.001 0.000 0.346 42 T C -0.032 174.726 174.700 0.098 0.000 1.140 42 T CA -0.489 61.684 62.100 0.122 0.000 1.040 42 T CB 0.811 69.741 68.868 0.103 0.000 1.046 42 T HN -0.290 nan 8.240 nan 0.000 0.494 43 S N 3.840 119.590 115.700 0.084 0.000 2.575 43 S HA 0.031 4.500 4.470 -0.001 0.000 0.295 43 S C 0.675 175.344 174.600 0.114 0.000 1.267 43 S CA -0.172 58.070 58.200 0.071 0.000 1.074 43 S CB 0.171 63.407 63.200 0.060 0.000 0.829 43 S HN 0.522 nan 8.310 nan 0.000 0.497 44 K N 2.652 123.100 120.400 0.080 0.000 2.380 44 K HA 0.165 4.484 4.320 -0.001 0.000 0.267 44 K C 0.888 177.537 176.600 0.082 0.000 0.990 44 K CA -0.098 56.233 56.287 0.073 0.000 0.946 44 K CB 0.458 32.989 32.500 0.051 0.000 0.937 44 K HN 0.478 nan 8.250 nan 0.000 0.491 45 R N 0.333 120.864 120.500 0.052 0.000 2.519 45 R HA 0.514 4.853 4.340 -0.001 0.000 0.244 45 R C 0.102 176.403 176.300 0.001 0.000 1.241 45 R CA -0.490 55.612 56.100 0.003 0.000 1.120 45 R CB 0.474 30.759 30.300 -0.025 0.000 1.333 45 R HN 0.972 nan 8.270 nan 0.000 0.587 46 c N -4.416 114.170 118.600 -0.023 0.000 3.293 46 c HA 0.599 5.168 4.570 -0.001 0.000 0.352 46 c C 0.927 175.008 174.090 -0.015 0.000 1.607 46 c CA -0.551 55.775 56.329 -0.005 0.000 1.129 46 c CB -0.099 42.423 42.510 0.020 0.000 1.854 46 c HN 1.053 nan 8.230 nan 0.000 0.414 47 G N 1.409 110.208 108.800 -0.001 0.000 2.549 47 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.338 47 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.338 47 G C 1.195 176.086 174.900 -0.014 0.000 1.342 47 G CA 2.191 47.288 45.100 -0.004 0.000 0.935 47 G HN 2.584 nan 8.290 nan 0.000 0.534 48 S N -1.092 114.597 115.700 -0.018 0.000 2.380 48 S HA -0.268 4.202 4.470 -0.001 0.000 0.229 48 S C 2.116 176.701 174.600 -0.025 0.000 1.043 48 S CA 2.499 60.686 58.200 -0.022 0.000 1.038 48 S CB -0.449 62.735 63.200 -0.028 0.000 0.872 48 S HN 0.766 nan 8.310 nan 0.000 0.456 49 Q N 2.324 122.103 119.800 -0.035 0.000 2.002 49 Q HA 0.226 4.566 4.340 -0.001 0.000 0.204 49 Q C 1.791 177.774 176.000 -0.027 0.000 0.988 49 Q CA 1.612 57.392 55.803 -0.037 0.000 0.843 49 Q CB -0.728 27.972 28.738 -0.064 0.000 0.908 49 Q HN 0.754 nan 8.270 nan 0.000 0.420 50 A N 0.127 122.930 122.820 -0.028 0.000 3.117 50 A HA 0.489 4.808 4.320 -0.001 0.000 0.255 50 A C 1.015 178.592 177.584 -0.011 0.000 1.583 50 A CA 0.326 52.352 52.037 -0.017 0.000 1.234 50 A CB -1.335 17.655 19.000 -0.017 0.000 1.076 50 A HN 0.447 nan 8.150 nan 0.000 0.653 51 G N -0.787 108.007 108.800 -0.011 0.000 2.352 51 G HA2 0.010 3.969 3.960 -0.001 0.000 0.295 51 G HA3 0.010 3.969 3.960 -0.001 0.000 0.295 51 G C 1.486 176.382 174.900 -0.007 0.000 0.991 51 G CA 1.324 46.419 45.100 -0.008 0.000 0.796 51 G HN 2.257 nan 8.290 nan 0.000 0.511 52 G N -1.526 107.269 108.800 -0.007 0.000 2.218 52 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 52 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 52 G C 0.430 175.329 174.900 -0.002 0.000 0.994 52 G CA 0.689 45.786 45.100 -0.004 0.000 0.637 52 G HN 0.946 nan 8.290 nan 0.000 0.505 53 K N 2.591 122.989 120.400 -0.003 0.000 2.513 53 K HA 0.147 4.467 4.320 -0.001 0.000 0.275 53 K C 0.858 177.460 176.600 0.004 0.000 1.025 53 K CA 1.513 57.800 56.287 -0.000 0.000 1.125 53 K CB -0.036 32.464 32.500 -0.001 0.000 0.843 53 K HN 0.585 nan 8.250 nan 0.000 0.486 54 T N 0.739 115.296 114.554 0.004 0.000 2.907 54 T HA 0.257 4.607 4.350 -0.001 0.000 0.284 54 T C 0.479 175.184 174.700 0.008 0.000 1.004 54 T CA -1.071 61.035 62.100 0.009 0.000 1.063 54 T CB 0.883 69.755 68.868 0.006 0.000 0.992 54 T HN 0.488 nan 8.240 nan 0.000 0.483 55 c N 5.301 123.913 118.600 0.019 0.000 2.637 55 c HA 0.382 4.952 4.570 -0.001 0.000 0.418 55 c C -0.957 173.114 174.090 -0.031 0.000 1.319 55 c CA -0.839 55.501 56.329 0.019 0.000 1.949 55 c CB -0.495 42.052 42.510 0.061 0.000 2.639 55 c HN 0.772 nan 8.230 nan 0.000 0.594 56 P HA 0.153 nan 4.420 nan 0.000 0.293 56 P C -0.086 177.038 177.300 -0.293 0.000 1.298 56 P CA -0.045 62.975 63.100 -0.133 0.000 0.757 56 P CB 0.203 31.836 31.700 -0.112 0.000 1.262 57 N N -1.376 117.146 118.700 -0.296 0.000 2.639 57 N HA -0.259 4.481 4.740 -0.001 0.000 0.247 57 N C -0.319 175.010 175.510 -0.302 0.000 1.113 57 N CA 1.172 54.012 53.050 -0.351 0.000 0.740 57 N CB -2.323 35.849 38.487 -0.525 0.000 1.032 57 N HN 0.451 nan 8.380 nan 0.000 0.547 58 N N -1.692 116.912 118.700 -0.161 0.000 2.738 58 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 58 N C -0.812 174.747 175.510 0.082 0.000 1.047 58 N CA 0.930 53.976 53.050 -0.006 0.000 0.707 58 N CB -1.456 37.068 38.487 0.062 0.000 0.937 58 N HN 0.714 nan 8.380 nan 0.000 0.545 59 H N -0.885 118.131 119.070 -0.089 0.000 2.505 59 H HA 0.336 4.891 4.556 -0.001 0.000 0.351 59 H C 0.346 175.674 175.328 -0.000 0.000 1.151 59 H CA -0.399 55.492 56.048 -0.261 0.000 1.339 59 H CB 1.055 30.601 29.762 -0.360 0.000 1.483 59 H HN 0.186 nan 8.280 nan 0.000 0.558 60 c N 1.977 120.718 118.600 0.235 0.000 2.463 60 c HA 0.127 4.696 4.570 -0.001 0.000 0.380 60 c C 0.605 174.803 174.090 0.180 0.000 1.264 60 c CA -0.646 55.823 56.329 0.235 0.000 2.161 60 c CB -0.266 42.430 42.510 0.311 0.000 2.515 60 c HN 0.750 nan 8.230 nan 0.000 0.565 61 c N 5.640 124.346 118.600 0.176 0.000 2.200 61 c HA 0.499 5.068 4.570 -0.001 0.000 0.328 61 c C 1.132 175.358 174.090 0.227 0.000 1.148 61 c CA -0.371 56.066 56.329 0.179 0.000 1.624 61 c CB -1.787 40.788 42.510 0.108 0.000 2.167 61 c HN 1.094 nan 8.230 nan 0.000 0.484 62 S N 4.314 120.235 115.700 0.368 0.000 2.687 62 S HA -0.050 4.420 4.470 -0.001 0.000 0.248 62 S C 1.209 175.924 174.600 0.190 0.000 1.390 62 S CA 0.623 58.992 58.200 0.281 0.000 0.963 62 S CB 0.333 63.657 63.200 0.206 0.000 0.957 62 S HN 0.917 nan 8.310 nan 0.000 0.584 63 Q N -0.519 119.381 119.800 0.166 0.000 2.482 63 Q HA 0.000 4.339 4.340 -0.001 0.000 0.209 63 Q C 0.605 176.573 176.000 -0.052 0.000 0.961 63 Q CA 1.019 56.847 55.803 0.042 0.000 0.945 63 Q CB -0.491 28.225 28.738 -0.037 0.000 1.012 63 Q HN 0.881 nan 8.270 nan 0.000 0.515 64 Y N 0.108 120.427 120.300 0.033 0.000 2.458 64 Y HA 0.321 4.871 4.550 -0.001 0.000 0.254 64 Y C 1.115 176.932 175.900 -0.138 0.000 1.120 64 Y CA 0.157 58.271 58.100 0.023 0.000 1.282 64 Y CB 1.356 39.919 38.460 0.171 0.000 1.109 64 Y HN 0.286 nan 8.280 nan 0.000 0.526 65 G N 0.964 109.762 108.800 -0.004 0.000 2.356 65 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.233 65 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.233 65 G C -0.856 173.811 174.900 -0.388 0.000 1.105 65 G CA -0.447 44.556 45.100 -0.163 0.000 0.861 65 G HN 0.539 nan 8.290 nan 0.000 0.493 66 H N -1.465 117.728 119.070 0.206 0.000 2.865 66 H HA 0.531 5.087 4.556 -0.000 0.000 0.362 66 H C 0.074 175.538 175.328 0.226 0.000 1.114 66 H CA -0.664 55.513 56.048 0.215 0.000 1.208 66 H CB 1.434 31.363 29.762 0.279 0.000 1.727 66 H HN 0.376 nan 8.280 nan 0.000 0.534 67 c N 3.180 121.867 118.600 0.146 0.000 2.435 67 c HA 0.814 5.384 4.570 -0.001 0.000 0.375 67 c C 1.207 174.967 174.090 -0.549 0.000 1.281 67 c CA 0.037 56.312 56.329 -0.090 0.000 1.963 67 c CB -0.393 42.113 42.510 -0.007 0.000 2.490 67 c HN 1.023 nan 8.230 nan 0.000 0.557 68 G N 1.493 109.742 108.800 -0.918 0.000 2.500 68 G HA2 0.695 4.654 3.960 -0.001 0.000 0.299 68 G HA3 0.695 4.654 3.960 -0.001 0.000 0.299 68 G C -1.857 172.590 174.900 -0.756 0.000 1.242 68 G CA -0.144 44.168 45.100 -1.313 0.000 0.859 68 G HN 0.350 nan 8.290 nan 0.000 0.481 69 F N -0.136 119.499 119.950 -0.525 0.000 2.643 69 F HA 0.812 5.338 4.527 -0.001 0.000 0.314 69 F C 0.690 176.536 175.800 0.077 0.000 1.096 69 F CA -0.231 57.699 58.000 -0.116 0.000 0.953 69 F CB 1.661 40.615 39.000 -0.078 0.000 1.345 69 F HN 1.752 nan 8.300 nan 0.000 0.468 70 G N 0.614 109.555 108.800 0.235 0.000 2.699 70 G HA2 0.336 4.295 3.960 -0.001 0.000 0.686 70 G HA3 0.336 4.295 3.960 -0.001 0.000 0.686 70 G C 0.640 175.645 174.900 0.175 0.000 1.301 70 G CA -0.186 45.014 45.100 0.165 0.000 0.816 70 G HN 1.479 nan 8.290 nan 0.000 0.595 71 A N 0.006 122.882 122.820 0.093 0.000 1.935 71 A HA -0.261 4.058 4.320 -0.001 0.000 0.224 71 A C 2.083 179.702 177.584 0.057 0.000 1.324 71 A CA 3.034 55.107 52.037 0.060 0.000 0.686 71 A CB -0.713 18.305 19.000 0.030 0.000 0.837 71 A HN 1.267 nan 8.150 nan 0.000 0.481 72 E N -2.490 117.730 120.200 0.034 0.000 2.409 72 E HA -0.056 4.293 4.350 -0.001 0.000 0.198 72 E C 1.317 177.794 176.600 -0.205 0.000 1.024 72 E CA 1.186 57.515 56.400 -0.119 0.000 0.861 72 E CB -0.153 29.387 29.700 -0.267 0.000 0.788 72 E HN 0.873 nan 8.360 nan 0.000 0.521 73 Y N -2.647 117.704 120.300 0.084 0.000 2.678 73 Y HA 0.098 4.647 4.550 -0.001 0.000 0.274 73 Y C 1.914 177.881 175.900 0.112 0.000 1.114 73 Y CA 0.058 58.224 58.100 0.111 0.000 1.274 73 Y CB 0.049 38.585 38.460 0.127 0.000 1.438 73 Y HN 0.018 nan 8.280 nan 0.000 0.493 74 c N 0.368 119.141 118.600 0.288 0.000 2.594 74 c HA 0.266 4.836 4.570 -0.001 0.000 0.265 74 c C 2.198 176.350 174.090 0.103 0.000 1.351 74 c CA 0.369 56.803 56.329 0.174 0.000 1.744 74 c CB -1.514 41.070 42.510 0.124 0.000 1.890 74 c HN 0.639 nan 8.230 nan 0.000 0.551 75 G N 0.783 109.639 108.800 0.092 0.000 2.679 75 G HA2 0.396 4.356 3.960 -0.001 0.000 0.158 75 G HA3 0.396 4.356 3.960 -0.001 0.000 0.158 75 G C 0.332 175.260 174.900 0.046 0.000 1.702 75 G CA 0.565 45.697 45.100 0.053 0.000 1.041 75 G HN 0.606 nan 8.290 nan 0.000 0.507 76 A N -2.366 120.475 122.820 0.036 0.000 2.302 76 A HA 0.580 4.900 4.320 -0.001 0.000 0.285 76 A C 1.344 178.952 177.584 0.040 0.000 1.105 76 A CA 0.886 52.941 52.037 0.030 0.000 0.816 76 A CB 0.351 19.363 19.000 0.021 0.000 1.067 76 A HN 2.354 nan 8.150 nan 0.000 0.489 77 G N -0.570 108.250 108.800 0.033 0.000 2.299 77 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.237 77 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.237 77 G C 1.018 175.947 174.900 0.049 0.000 1.027 77 G CA 0.409 45.528 45.100 0.031 0.000 0.619 77 G HN 2.039 nan 8.290 nan 0.000 0.513 78 c N 1.750 120.393 118.600 0.072 0.000 2.067 78 c HA 0.229 4.798 4.570 -0.001 0.000 0.397 78 c C 2.026 176.158 174.090 0.070 0.000 1.545 78 c CA 1.707 58.093 56.329 0.094 0.000 1.460 78 c CB -0.145 42.425 42.510 0.099 0.000 2.591 78 c HN 0.676 nan 8.230 nan 0.000 0.585 79 Q N 2.577 122.424 119.800 0.078 0.000 2.376 79 Q HA 0.287 4.627 4.340 -0.001 0.000 0.206 79 Q C 0.939 176.971 176.000 0.055 0.000 0.921 79 Q CA 0.803 56.638 55.803 0.054 0.000 0.911 79 Q CB 0.509 29.275 28.738 0.046 0.000 1.032 79 Q HN 1.039 nan 8.270 nan 0.000 0.510 80 G N -1.972 106.872 108.800 0.073 0.000 2.430 80 G HA2 0.458 4.418 3.960 -0.001 0.000 0.300 80 G HA3 0.458 4.418 3.960 -0.001 0.000 0.300 80 G C -0.645 174.307 174.900 0.087 0.000 1.330 80 G CA -0.208 44.931 45.100 0.065 0.000 0.813 80 G HN 0.307 nan 8.290 nan 0.000 0.487 81 G N -0.741 108.103 108.800 0.075 0.000 2.615 81 G HA2 0.131 4.091 3.960 -0.001 0.000 0.218 81 G HA3 0.131 4.091 3.960 -0.001 0.000 0.218 81 G C -2.440 172.516 174.900 0.093 0.000 1.339 81 G CA 0.103 45.263 45.100 0.100 0.000 0.884 81 G HN 1.149 nan 8.290 nan 0.000 0.559 82 P HA 0.371 nan 4.420 nan 0.000 0.230 82 P C 0.769 178.103 177.300 0.057 0.000 1.791 82 P CA -0.296 62.844 63.100 0.067 0.000 1.020 82 P CB -0.712 31.025 31.700 0.061 0.000 1.977 83 c N 1.715 120.349 118.600 0.056 0.000 2.837 83 c HA 0.018 4.587 4.570 -0.001 0.000 0.381 83 c C 2.433 176.536 174.090 0.021 0.000 1.298 83 c CA -0.138 56.222 56.329 0.052 0.000 2.083 83 c CB -0.298 42.239 42.510 0.046 0.000 2.664 83 c HN 0.492 nan 8.230 nan 0.000 0.736 84 R N 0.481 120.994 120.500 0.021 0.000 2.240 84 R HA 0.130 4.469 4.340 -0.001 0.000 0.203 84 R C 0.651 176.943 176.300 -0.013 0.000 1.011 84 R CA 0.592 56.693 56.100 0.001 0.000 1.007 84 R CB -0.094 30.210 30.300 0.006 0.000 0.911 84 R HN 0.778 nan 8.270 nan 0.000 0.468 85 A N 1.367 124.181 122.820 -0.011 0.000 2.295 85 A HA 0.227 4.546 4.320 -0.001 0.000 0.318 85 A C -0.623 176.928 177.584 -0.055 0.000 1.134 85 A CA -0.722 51.295 52.037 -0.034 0.000 0.827 85 A CB 0.634 19.623 19.000 -0.019 0.000 1.136 85 A HN 0.031 nan 8.150 nan 0.000 0.493 86 D N 0.993 121.316 120.400 -0.128 0.000 2.424 86 D HA 0.229 4.869 4.640 -0.001 0.000 0.244 86 D C -0.430 175.818 176.300 -0.087 0.000 1.134 86 D CA 0.917 54.787 54.000 -0.217 0.000 0.881 86 D CB 0.913 41.333 40.800 -0.634 0.000 1.191 86 D HN 0.353 nan 8.370 nan 0.000 0.445 87 I N 2.785 123.386 120.570 0.053 0.000 2.312 87 I HA 0.103 4.272 4.170 -0.001 0.000 0.290 87 I C 0.935 177.256 176.117 0.340 0.000 1.008 87 I CA -0.572 60.817 61.300 0.149 0.000 1.226 87 I CB 0.938 38.989 38.000 0.085 0.000 1.371 87 I HN -0.065 nan 8.210 nan 0.000 0.468 88 K N 5.349 125.940 120.400 0.317 0.000 2.168 88 K HA 0.629 4.948 4.320 -0.001 0.000 0.258 88 K C -0.458 176.213 176.600 0.118 0.000 1.010 88 K CA -0.351 56.100 56.287 0.274 0.000 0.929 88 K CB 1.256 33.882 32.500 0.210 0.000 0.998 88 K HN 0.846 nan 8.250 nan 0.000 0.479 89 c N -2.213 116.410 118.600 0.037 0.000 3.231 89 c HA 0.771 5.341 4.570 -0.001 0.000 0.343 89 c C 0.414 174.487 174.090 -0.029 0.000 1.349 89 c CA -0.268 56.067 56.329 0.010 0.000 1.209 89 c CB 0.254 42.780 42.510 0.026 0.000 1.475 89 c HN 1.072 nan 8.230 nan 0.000 0.460 90 G N 1.415 110.197 108.800 -0.029 0.000 2.553 90 G HA2 0.033 3.992 3.960 -0.001 0.000 0.242 90 G HA3 0.033 3.992 3.960 -0.001 0.000 0.242 90 G C 1.021 175.897 174.900 -0.040 0.000 1.277 90 G CA 1.251 46.325 45.100 -0.043 0.000 0.910 90 G HN 2.656 nan 8.290 nan 0.000 0.576 91 S N -0.684 114.988 115.700 -0.046 0.000 2.370 91 S HA -0.221 4.249 4.470 -0.001 0.000 0.226 91 S C 2.178 176.761 174.600 -0.029 0.000 1.033 91 S CA 2.535 60.713 58.200 -0.036 0.000 1.011 91 S CB -0.447 62.731 63.200 -0.038 0.000 0.852 91 S HN 0.853 nan 8.310 nan 0.000 0.457 92 Q N 1.940 121.718 119.800 -0.038 0.000 2.061 92 Q HA 0.176 4.515 4.340 -0.001 0.000 0.204 92 Q C 2.154 178.146 176.000 -0.014 0.000 0.984 92 Q CA 1.812 57.597 55.803 -0.030 0.000 0.846 92 Q CB -0.655 28.046 28.738 -0.061 0.000 0.902 92 Q HN 0.803 nan 8.270 nan 0.000 0.421 93 A N -0.634 122.177 122.820 -0.015 0.000 2.462 93 A HA 0.501 4.821 4.320 -0.001 0.000 0.261 93 A C 0.873 178.455 177.584 -0.002 0.000 1.323 93 A CA 0.350 52.389 52.037 0.002 0.000 0.913 93 A CB -0.600 18.408 19.000 0.014 0.000 1.028 93 A HN 0.375 nan 8.150 nan 0.000 0.511 94 G N -1.390 107.404 108.800 -0.009 0.000 2.289 94 G HA2 0.174 4.133 3.960 -0.001 0.000 0.280 94 G HA3 0.174 4.133 3.960 -0.001 0.000 0.280 94 G C 1.381 176.271 174.900 -0.017 0.000 1.089 94 G CA 0.652 45.745 45.100 -0.011 0.000 0.939 94 G HN 2.071 nan 8.290 nan 0.000 0.499 95 G N -0.693 108.094 108.800 -0.023 0.000 2.220 95 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.269 95 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.269 95 G C 0.702 175.584 174.900 -0.029 0.000 0.977 95 G CA 1.161 46.243 45.100 -0.030 0.000 0.634 95 G HN 1.502 nan 8.290 nan 0.000 0.539 96 K N 1.482 121.871 120.400 -0.019 0.000 2.366 96 K HA 0.098 4.417 4.320 -0.001 0.000 0.272 96 K C 1.040 177.631 176.600 -0.016 0.000 1.151 96 K CA 0.260 56.539 56.287 -0.013 0.000 1.173 96 K CB -0.482 32.019 32.500 0.002 0.000 0.853 96 K HN 0.483 nan 8.250 nan 0.000 0.473 97 L N 3.346 124.553 121.223 -0.026 0.000 2.472 97 L HA 0.077 4.416 4.340 -0.001 0.000 0.260 97 L C 0.561 177.422 176.870 -0.014 0.000 1.209 97 L CA -0.729 54.091 54.840 -0.033 0.000 0.817 97 L CB 0.630 42.655 42.059 -0.057 0.000 1.106 97 L HN 0.622 nan 8.230 nan 0.000 0.479 98 c N 1.294 119.887 118.600 -0.012 0.000 2.405 98 c HA 0.451 5.020 4.570 -0.001 0.000 0.365 98 c C -1.884 172.203 174.090 -0.006 0.000 1.233 98 c CA -0.971 55.359 56.329 0.001 0.000 2.230 98 c CB 0.580 43.092 42.510 0.003 0.000 2.443 98 c HN 0.510 nan 8.230 nan 0.000 0.556 99 P HA 0.358 nan 4.420 nan 0.000 0.282 99 P C -0.437 176.864 177.300 0.002 0.000 1.259 99 P CA -0.139 62.961 63.100 0.001 0.000 0.826 99 P CB 0.327 32.032 31.700 0.007 0.000 1.064 100 N N 1.590 120.293 118.700 0.005 0.000 2.740 100 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 100 N C -0.211 175.307 175.510 0.014 0.000 1.062 100 N CA 0.795 53.849 53.050 0.007 0.000 0.704 100 N CB -1.865 36.622 38.487 0.001 0.000 0.968 100 N HN 0.466 nan 8.380 nan 0.000 0.547 101 N N -2.712 116.006 118.700 0.031 0.000 2.809 101 N HA -0.226 4.514 4.740 -0.001 0.000 0.244 101 N C -0.191 175.343 175.510 0.040 0.000 1.018 101 N CA 1.154 54.241 53.050 0.063 0.000 0.917 101 N CB -0.874 37.660 38.487 0.079 0.000 1.130 101 N HN 0.468 nan 8.380 nan 0.000 0.591 102 L N 0.846 122.072 121.223 0.006 0.000 2.536 102 L HA -0.103 4.237 4.340 -0.001 0.000 0.294 102 L C 1.119 177.990 176.870 0.003 0.000 1.257 102 L CA 0.747 55.573 54.840 -0.022 0.000 0.850 102 L CB -0.176 41.847 42.059 -0.060 0.000 1.105 102 L HN 0.247 nan 8.230 nan 0.000 0.517 103 c N 1.960 120.565 118.600 0.009 0.000 2.536 103 c HA 0.225 4.795 4.570 -0.001 0.000 0.396 103 c C 0.717 174.859 174.090 0.087 0.000 1.279 103 c CA -0.932 55.436 56.329 0.064 0.000 2.148 103 c CB 0.736 43.319 42.510 0.122 0.000 2.584 103 c HN 0.866 nan 8.230 nan 0.000 0.579 104 c N 4.994 123.642 118.600 0.080 0.000 2.239 104 c HA 0.552 5.121 4.570 -0.001 0.000 0.325 104 c C 1.038 175.177 174.090 0.081 0.000 1.231 104 c CA -0.324 56.058 56.329 0.088 0.000 1.652 104 c CB -1.297 41.227 42.510 0.023 0.000 2.284 104 c HN 1.115 nan 8.230 nan 0.000 0.499 105 S N 4.273 120.080 115.700 0.179 0.000 2.614 105 S HA -0.062 4.407 4.470 -0.001 0.000 0.251 105 S C 1.137 175.588 174.600 -0.248 0.000 1.388 105 S CA 0.498 58.695 58.200 -0.005 0.000 0.973 105 S CB 0.336 63.549 63.200 0.021 0.000 0.926 105 S HN 0.933 nan 8.310 nan 0.000 0.580 106 Q N -0.051 119.406 119.800 -0.571 0.000 2.119 106 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 106 Q C 1.508 177.012 176.000 -0.825 0.000 0.972 106 Q CA 1.743 57.038 55.803 -0.845 0.000 0.847 106 Q CB -0.167 27.752 28.738 -1.366 0.000 0.903 106 Q HN 0.921 nan 8.270 nan 0.000 0.433 107 W N -0.818 120.425 121.300 -0.095 0.000 2.905 107 W HA 0.279 4.938 4.660 -0.001 0.000 0.251 107 W C 0.985 177.324 176.519 -0.301 0.000 1.305 107 W CA 0.079 57.337 57.345 -0.144 0.000 1.465 107 W CB 0.388 29.793 29.460 -0.093 0.000 1.122 107 W HN 0.246 nan 8.180 nan 0.000 0.659 108 G N 0.200 108.896 108.800 -0.174 0.000 2.270 108 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.224 108 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.224 108 G C -1.096 173.522 174.900 -0.470 0.000 1.079 108 G CA -0.712 44.205 45.100 -0.304 0.000 0.807 108 G HN 0.159 nan 8.290 nan 0.000 0.492 109 Y N -0.788 119.643 120.300 0.217 0.000 2.361 109 Y HA 0.513 5.062 4.550 -0.001 0.000 0.328 109 Y C 1.059 177.110 175.900 0.252 0.000 1.044 109 Y CA -1.658 56.579 58.100 0.228 0.000 1.085 109 Y CB 0.611 39.240 38.460 0.281 0.000 1.194 109 Y HN 0.390 nan 8.280 nan 0.000 0.438 110 c N 1.944 120.682 118.600 0.231 0.000 2.727 110 c HA 0.732 5.301 4.570 -0.001 0.000 0.401 110 c C 1.216 175.111 174.090 -0.326 0.000 1.294 110 c CA 0.693 57.036 56.329 0.024 0.000 2.134 110 c CB -0.277 42.233 42.510 -0.001 0.000 2.724 110 c HN 1.112 nan 8.230 nan 0.000 0.677 111 G N 0.418 108.863 108.800 -0.593 0.000 2.393 111 G HA2 0.548 4.508 3.960 -0.001 0.000 0.264 111 G HA3 0.548 4.508 3.960 -0.001 0.000 0.264 111 G C -1.947 172.600 174.900 -0.588 0.000 1.221 111 G CA -0.578 43.851 45.100 -1.118 0.000 0.912 111 G HN 0.677 nan 8.290 nan 0.000 0.483 112 L N -0.325 120.634 121.223 -0.439 0.000 2.545 112 L HA 0.696 5.035 4.340 -0.001 0.000 0.258 112 L C 0.146 177.106 176.870 0.151 0.000 0.942 112 L CA 0.109 54.926 54.840 -0.039 0.000 0.855 112 L CB 2.365 44.402 42.059 -0.038 0.000 1.374 112 L HN 2.052 nan 8.230 nan 0.000 0.411 113 G N 0.226 109.150 108.800 0.208 0.000 2.340 113 G HA2 0.017 3.977 3.960 -0.001 0.000 0.527 113 G HA3 0.017 3.977 3.960 -0.001 0.000 0.527 113 G C 0.388 175.407 174.900 0.197 0.000 1.381 113 G CA -0.044 45.181 45.100 0.208 0.000 1.001 113 G HN 0.853 nan 8.290 nan 0.000 0.626 114 S N -0.430 115.342 115.700 0.120 0.000 2.387 114 S HA -0.181 4.288 4.470 -0.001 0.000 0.230 114 S C 1.788 176.415 174.600 0.045 0.000 1.035 114 S CA 2.435 60.678 58.200 0.072 0.000 1.014 114 S CB -0.292 62.936 63.200 0.047 0.000 0.836 114 S HN 0.716 nan 8.310 nan 0.000 0.466 115 E N 1.169 121.384 120.200 0.024 0.000 2.038 115 E HA -0.047 4.302 4.350 -0.001 0.000 0.195 115 E C 1.637 178.070 176.600 -0.278 0.000 1.000 115 E CA 1.944 58.239 56.400 -0.176 0.000 0.803 115 E CB -0.471 29.009 29.700 -0.366 0.000 0.750 115 E HN 0.778 nan 8.360 nan 0.000 0.448 116 F N -1.306 118.668 119.950 0.040 0.000 2.374 116 F HA 0.056 4.583 4.527 -0.001 0.000 0.291 116 F C 2.202 177.993 175.800 -0.015 0.000 1.084 116 F CA 0.222 58.230 58.000 0.014 0.000 1.413 116 F CB -0.475 38.550 39.000 0.041 0.000 1.099 116 F HN 0.061 nan 8.300 nan 0.000 0.534 117 c N 0.253 118.976 118.600 0.205 0.000 2.485 117 c HA 0.274 4.844 4.570 -0.001 0.000 0.277 117 c C 2.262 176.379 174.090 0.046 0.000 1.376 117 c CA 0.245 56.638 56.329 0.107 0.000 1.759 117 c CB -1.636 40.935 42.510 0.101 0.000 1.970 117 c HN 0.488 nan 8.230 nan 0.000 0.509 118 G N 0.118 108.934 108.800 0.027 0.000 2.624 118 G HA2 0.280 4.239 3.960 -0.001 0.000 0.217 118 G HA3 0.280 4.239 3.960 -0.001 0.000 0.217 118 G C -0.317 174.561 174.900 -0.037 0.000 1.506 118 G CA -0.055 45.044 45.100 -0.001 0.000 1.072 118 G HN 0.407 nan 8.290 nan 0.000 0.568 119 E N -0.162 120.011 120.200 -0.045 0.000 2.765 119 E HA 0.306 4.656 4.350 -0.001 0.000 0.256 119 E C 1.215 177.735 176.600 -0.134 0.000 0.935 119 E CA 1.641 57.999 56.400 -0.070 0.000 0.954 119 E CB -0.189 29.480 29.700 -0.051 0.000 0.908 119 E HN 1.365 nan 8.360 nan 0.000 0.500 120 G N 3.464 112.176 108.800 -0.148 0.000 2.317 120 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.227 120 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.227 120 G C 0.639 175.427 174.900 -0.187 0.000 1.042 120 G CA -0.251 44.713 45.100 -0.227 0.000 0.623 120 G HN 0.960 nan 8.290 nan 0.000 0.509 121 c N 3.113 121.635 118.600 -0.129 0.000 1.849 121 c HA 0.269 4.838 4.570 -0.001 0.000 0.424 121 c C 2.207 176.258 174.090 -0.066 0.000 1.528 121 c CA 1.544 57.831 56.329 -0.070 0.000 1.490 121 c CB -0.433 42.063 42.510 -0.022 0.000 2.760 121 c HN 0.728 nan 8.230 nan 0.000 0.603 122 Q N 3.171 122.932 119.800 -0.065 0.000 2.384 122 Q HA 0.118 4.457 4.340 -0.001 0.000 0.207 122 Q C 0.113 176.087 176.000 -0.045 0.000 0.904 122 Q CA 0.615 56.381 55.803 -0.061 0.000 0.933 122 Q CB 0.149 28.839 28.738 -0.080 0.000 1.077 122 Q HN 0.960 nan 8.270 nan 0.000 0.522 123 N N -1.857 116.827 118.700 -0.026 0.000 3.521 123 N HA 0.462 5.201 4.740 -0.001 0.000 0.228 123 N C -0.221 175.288 175.510 -0.001 0.000 1.328 123 N CA -0.076 52.954 53.050 -0.034 0.000 0.907 123 N CB 0.890 39.338 38.487 -0.066 0.000 1.487 123 N HN 0.183 nan 8.380 nan 0.000 0.503 124 G N -0.094 108.711 108.800 0.007 0.000 2.451 124 G HA2 0.348 4.307 3.960 -0.001 0.000 0.208 124 G HA3 0.348 4.307 3.960 -0.001 0.000 0.208 124 G C -0.158 174.847 174.900 0.175 0.000 1.248 124 G CA 0.145 45.290 45.100 0.075 0.000 0.989 124 G HN 1.699 nan 8.290 nan 0.000 0.559 125 A N -0.490 122.403 122.820 0.122 0.000 2.810 125 A HA 0.455 4.775 4.320 -0.001 0.000 0.247 125 A C 1.095 178.710 177.584 0.053 0.000 1.576 125 A CA 0.885 52.969 52.037 0.079 0.000 1.294 125 A CB -1.361 17.661 19.000 0.037 0.000 0.976 125 A HN 1.606 nan 8.150 nan 0.000 0.631 126 c N 1.612 120.251 118.600 0.064 0.000 2.519 126 c HA 0.082 4.652 4.570 -0.001 0.000 0.402 126 c C 2.129 176.232 174.090 0.022 0.000 1.475 126 c CA 0.564 56.917 56.329 0.041 0.000 1.504 126 c CB -1.364 41.166 42.510 0.033 0.000 2.454 126 c HN 0.839 nan 8.230 nan 0.000 0.615 127 S N 1.593 117.308 115.700 0.024 0.000 2.507 127 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 127 S C 0.772 175.380 174.600 0.013 0.000 0.988 127 S CA 0.777 58.989 58.200 0.020 0.000 0.944 127 S CB -0.747 62.470 63.200 0.028 0.000 0.762 127 S HN 0.925 nan 8.310 nan 0.000 0.526 128 T N 1.189 115.747 114.554 0.006 0.000 2.782 128 T HA 0.273 4.622 4.350 -0.001 0.000 0.298 128 T C -0.658 174.037 174.700 -0.007 0.000 0.944 128 T CA -0.737 61.362 62.100 -0.002 0.000 1.001 128 T CB 0.572 69.432 68.868 -0.012 0.000 0.932 128 T HN -0.023 nan 8.240 nan 0.000 0.524 129 D N 3.379 123.775 120.400 -0.007 0.000 2.348 129 D HA 0.147 4.786 4.640 -0.001 0.000 0.259 129 D C 0.083 176.359 176.300 -0.039 0.000 1.296 129 D CA -0.023 53.963 54.000 -0.023 0.000 0.931 129 D CB 0.411 41.203 40.800 -0.014 0.000 1.067 129 D HN 0.513 nan 8.370 nan 0.000 0.503 130 K N 3.844 124.219 120.400 -0.043 0.000 2.144 130 K HA 0.373 4.693 4.320 -0.001 0.000 0.270 130 K C -2.106 174.451 176.600 -0.072 0.000 1.005 130 K CA -1.518 54.741 56.287 -0.047 0.000 0.932 130 K CB 1.211 33.690 32.500 -0.035 0.000 1.021 130 K HN 0.324 nan 8.250 nan 0.000 0.462 131 P HA 0.164 nan 4.420 nan 0.000 0.284 131 P C -0.625 176.629 177.300 -0.076 0.000 1.253 131 P CA -0.632 62.410 63.100 -0.097 0.000 0.800 131 P CB 0.662 32.316 31.700 -0.078 0.000 0.961 132 c N 0.060 118.607 118.600 -0.088 0.000 2.710 132 c HA 0.997 5.566 4.570 -0.001 0.000 0.367 132 c C 0.738 174.799 174.090 -0.048 0.000 1.315 132 c CA 0.344 56.640 56.329 -0.056 0.000 1.764 132 c CB 0.662 43.145 42.510 -0.044 0.000 2.182 132 c HN 0.966 nan 8.230 nan 0.000 0.491 133 G N 1.270 110.053 108.800 -0.028 0.000 2.725 133 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.220 133 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.220 133 G C 0.285 175.176 174.900 -0.014 0.000 1.357 133 G CA 0.390 45.479 45.100 -0.018 0.000 0.866 133 G HN 1.472 nan 8.290 nan 0.000 0.548 134 K N -0.972 119.424 120.400 -0.007 0.000 2.074 134 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 134 K C 1.039 177.635 176.600 -0.006 0.000 1.048 134 K CA 2.256 58.540 56.287 -0.004 0.000 0.926 134 K CB -0.156 32.345 32.500 0.002 0.000 0.713 134 K HN 0.327 nan 8.250 nan 0.000 0.444 135 D N 0.674 121.070 120.400 -0.008 0.000 2.400 135 D HA 0.179 4.819 4.640 -0.001 0.000 0.243 135 D C -0.379 175.910 176.300 -0.018 0.000 1.184 135 D CA 0.439 54.434 54.000 -0.009 0.000 0.853 135 D CB 0.772 41.570 40.800 -0.004 0.000 0.944 135 D HN 0.452 nan 8.370 nan 0.000 0.501 136 A N -0.691 122.117 122.820 -0.020 0.000 3.241 136 A HA 0.552 4.871 4.320 -0.001 0.000 0.198 136 A C 1.327 178.899 177.584 -0.020 0.000 1.003 136 A CA -0.101 51.921 52.037 -0.025 0.000 1.134 136 A CB -0.260 18.718 19.000 -0.037 0.000 1.289 136 A HN 0.125 nan 8.150 nan 0.000 0.623 137 G N -0.431 108.360 108.800 -0.015 0.000 2.196 137 G HA2 0.049 4.009 3.960 -0.001 0.000 0.268 137 G HA3 0.049 4.009 3.960 -0.001 0.000 0.268 137 G C 1.814 176.706 174.900 -0.012 0.000 0.975 137 G CA 1.429 46.521 45.100 -0.013 0.000 0.648 137 G HN 2.501 nan 8.290 nan 0.000 0.538 138 G N -1.000 107.792 108.800 -0.013 0.000 2.132 138 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.234 138 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.234 138 G C 0.366 175.258 174.900 -0.013 0.000 0.989 138 G CA 1.210 46.304 45.100 -0.011 0.000 0.676 138 G HN 1.199 nan 8.290 nan 0.000 0.522 139 R N 0.007 120.496 120.500 -0.018 0.000 2.756 139 R HA 0.400 4.740 4.340 -0.001 0.000 0.264 139 R C 0.726 177.015 176.300 -0.018 0.000 1.026 139 R CA 0.795 56.883 56.100 -0.020 0.000 1.121 139 R CB 0.446 30.731 30.300 -0.025 0.000 0.999 139 R HN 0.817 nan 8.270 nan 0.000 0.449 140 V N 0.645 120.548 119.914 -0.018 0.000 2.914 140 V HA 0.452 4.571 4.120 -0.001 0.000 0.314 140 V C 0.173 176.256 176.094 -0.018 0.000 1.084 140 V CA -1.237 61.055 62.300 -0.014 0.000 0.963 140 V CB 1.384 33.199 31.823 -0.014 0.000 1.025 140 V HN 0.872 nan 8.190 nan 0.000 0.432 141 c N 2.314 120.910 118.600 -0.006 0.000 2.633 141 c HA 0.602 5.171 4.570 -0.001 0.000 0.345 141 c C 1.384 175.436 174.090 -0.063 0.000 1.384 141 c CA 0.372 56.700 56.329 -0.001 0.000 2.418 141 c CB 0.260 42.815 42.510 0.074 0.000 2.425 141 c HN 1.162 nan 8.230 nan 0.000 0.705 142 T N -0.853 113.643 114.554 -0.098 0.000 2.902 142 T HA 0.360 4.710 4.350 -0.001 0.000 0.280 142 T C 0.216 174.585 174.700 -0.552 0.000 0.992 142 T CA -0.297 61.672 62.100 -0.219 0.000 1.015 142 T CB 0.378 69.153 68.868 -0.155 0.000 1.044 142 T HN 0.735 nan 8.240 nan 0.000 0.520 143 N N 0.099 118.501 118.700 -0.496 0.000 2.778 143 N HA -0.265 4.475 4.740 -0.001 0.000 0.249 143 N C 0.247 175.433 175.510 -0.541 0.000 1.069 143 N CA 1.334 54.002 53.050 -0.638 0.000 0.831 143 N CB -2.158 35.675 38.487 -1.090 0.000 1.142 143 N HN 1.078 nan 8.380 nan 0.000 0.573 144 N N -2.061 116.432 118.700 -0.345 0.000 2.756 144 N HA -0.233 4.506 4.740 -0.001 0.000 0.248 144 N C -1.114 174.370 175.510 -0.043 0.000 1.062 144 N CA 0.635 53.596 53.050 -0.149 0.000 0.696 144 N CB -0.980 37.453 38.487 -0.091 0.000 0.946 144 N HN 0.410 nan 8.380 nan 0.000 0.548 145 Y N -0.381 119.894 120.300 -0.042 0.000 2.326 145 Y HA 0.387 4.937 4.550 -0.000 0.000 0.324 145 Y C 1.143 177.022 175.900 -0.036 0.000 1.291 145 Y CA -1.478 56.588 58.100 -0.057 0.000 1.348 145 Y CB 0.681 39.088 38.460 -0.089 0.000 1.294 145 Y HN 0.173 nan 8.280 nan 0.000 0.525 146 c N 1.928 120.619 118.600 0.153 0.000 2.464 146 c HA 0.189 4.759 4.570 -0.001 0.000 0.370 146 c C 0.677 174.844 174.090 0.127 0.000 1.267 146 c CA -1.250 55.150 56.329 0.118 0.000 1.781 146 c CB -1.144 41.445 42.510 0.131 0.000 2.431 146 c HN 0.819 nan 8.230 nan 0.000 0.556 147 c N 6.488 125.148 118.600 0.100 0.000 2.416 147 c HA 0.416 4.986 4.570 -0.001 0.000 0.355 147 c C 1.211 175.360 174.090 0.098 0.000 1.211 147 c CA -0.146 56.228 56.329 0.074 0.000 1.699 147 c CB -1.647 40.882 42.510 0.032 0.000 2.310 147 c HN 1.044 nan 8.230 nan 0.000 0.539 148 S N 5.731 121.512 115.700 0.135 0.000 2.576 148 S HA 0.078 4.547 4.470 -0.001 0.000 0.272 148 S C 1.436 176.092 174.600 0.093 0.000 1.352 148 S CA -0.062 58.222 58.200 0.140 0.000 1.021 148 S CB 0.663 63.954 63.200 0.152 0.000 0.887 148 S HN 0.927 nan 8.310 nan 0.000 0.542 149 K N 0.893 121.376 120.400 0.139 0.000 2.211 149 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 149 K C 1.383 178.087 176.600 0.174 0.000 1.047 149 K CA 1.599 57.960 56.287 0.123 0.000 0.935 149 K CB -0.358 32.205 32.500 0.105 0.000 0.728 149 K HN 0.950 nan 8.250 nan 0.000 0.452 150 W N 1.003 122.282 121.300 -0.035 0.000 3.388 150 W HA 0.300 4.959 4.660 -0.001 0.000 0.324 150 W C 0.201 176.717 176.519 -0.006 0.000 1.250 150 W CA 0.253 57.580 57.345 -0.030 0.000 1.809 150 W CB -0.169 29.258 29.460 -0.056 0.000 1.083 150 W HN 0.236 nan 8.180 nan 0.000 0.685 151 G N 2.338 111.017 108.800 -0.202 0.000 2.385 151 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.294 151 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.294 151 G C -0.322 174.277 174.900 -0.501 0.000 1.070 151 G CA 0.397 45.327 45.100 -0.284 0.000 1.172 151 G HN 0.745 nan 8.290 nan 0.000 0.516 152 S N -1.145 114.248 115.700 -0.511 0.000 2.537 152 S HA 0.670 5.140 4.470 -0.001 0.000 0.270 152 S C 0.175 174.714 174.600 -0.102 0.000 1.142 152 S CA -0.067 57.855 58.200 -0.463 0.000 0.870 152 S CB 1.231 63.828 63.200 -1.006 0.000 1.112 152 S HN 1.040 nan 8.310 nan 0.000 0.466 153 c N 2.694 121.250 118.600 -0.072 0.000 2.401 153 c HA 0.999 5.568 4.570 -0.001 0.000 0.365 153 c C 1.084 174.938 174.090 -0.395 0.000 1.250 153 c CA 0.035 56.319 56.329 -0.075 0.000 2.131 153 c CB -0.111 42.407 42.510 0.014 0.000 2.445 153 c HN 1.097 nan 8.230 nan 0.000 0.550 154 G N 1.503 109.876 108.800 -0.711 0.000 2.441 154 G HA2 0.607 4.566 3.960 -0.001 0.000 0.294 154 G HA3 0.607 4.566 3.960 -0.001 0.000 0.294 154 G C -1.969 172.411 174.900 -0.867 0.000 1.393 154 G CA -0.535 43.769 45.100 -1.326 0.000 0.796 154 G HN 0.585 nan 8.290 nan 0.000 0.494 155 I N 0.267 120.434 120.570 -0.671 0.000 2.545 155 I HA 0.811 4.980 4.170 -0.001 0.000 0.292 155 I C 0.543 176.613 176.117 -0.078 0.000 1.040 155 I CA 0.331 61.480 61.300 -0.251 0.000 1.068 155 I CB 2.250 40.133 38.000 -0.195 0.000 1.251 155 I HN 1.472 nan 8.210 nan 0.000 0.424 156 G N 5.620 114.454 108.800 0.056 0.000 2.361 156 G HA2 0.028 3.987 3.960 -0.001 0.000 0.331 156 G HA3 0.028 3.987 3.960 -0.001 0.000 0.331 156 G C -2.734 172.258 174.900 0.154 0.000 1.324 156 G CA -0.524 44.643 45.100 0.112 0.000 0.984 156 G HN 0.362 nan 8.290 nan 0.000 0.586 157 P HA -0.082 nan 4.420 nan 0.000 0.215 157 P C 2.048 179.401 177.300 0.089 0.000 1.157 157 P CA 2.377 65.526 63.100 0.082 0.000 0.868 157 P CB -0.350 31.378 31.700 0.046 0.000 0.788 158 G N -0.421 108.427 108.800 0.079 0.000 2.491 158 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 158 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 158 G C 1.433 176.346 174.900 0.020 0.000 1.180 158 G CA 0.890 45.976 45.100 -0.023 0.000 0.774 158 G HN 0.285 nan 8.290 nan 0.000 0.562 159 Y N -0.400 119.962 120.300 0.103 0.000 2.337 159 Y HA 0.035 4.584 4.550 -0.001 0.000 0.293 159 Y C 3.027 178.965 175.900 0.064 0.000 1.123 159 Y CA 0.534 58.694 58.100 0.100 0.000 1.201 159 Y CB -0.300 38.200 38.460 0.067 0.000 1.011 159 Y HN 0.222 nan 8.280 nan 0.000 0.545 160 c N -0.523 118.212 118.600 0.225 0.000 2.507 160 c HA 0.212 4.781 4.570 -0.001 0.000 0.280 160 c C 2.444 176.589 174.090 0.091 0.000 1.345 160 c CA 0.565 56.974 56.329 0.133 0.000 1.736 160 c CB -1.200 41.373 42.510 0.104 0.000 2.060 160 c HN 0.645 nan 8.230 nan 0.000 0.498 161 G N 0.318 109.165 108.800 0.078 0.000 3.224 161 G HA2 0.418 4.378 3.960 -0.001 0.000 0.161 161 G HA3 0.418 4.378 3.960 -0.001 0.000 0.161 161 G C 0.320 175.248 174.900 0.047 0.000 1.872 161 G CA 0.508 45.639 45.100 0.052 0.000 1.012 161 G HN 0.611 nan 8.290 nan 0.000 0.504 162 A N -0.853 121.987 122.820 0.034 0.000 2.537 162 A HA 0.480 4.799 4.320 -0.001 0.000 0.260 162 A C 1.426 179.031 177.584 0.034 0.000 1.082 162 A CA 1.360 53.413 52.037 0.027 0.000 0.765 162 A CB -0.829 18.180 19.000 0.015 0.000 1.019 162 A HN 2.318 nan 8.150 nan 0.000 0.507 163 G N 0.895 109.718 108.800 0.038 0.000 2.339 163 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.209 163 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.209 163 G C 0.858 175.793 174.900 0.058 0.000 1.015 163 G CA 0.095 45.223 45.100 0.047 0.000 0.635 163 G HN 1.782 nan 8.290 nan 0.000 0.499 164 c N 3.043 121.684 118.600 0.067 0.000 2.409 164 c HA 0.380 4.949 4.570 -0.001 0.000 0.399 164 c C 2.143 176.266 174.090 0.054 0.000 1.505 164 c CA 1.256 57.630 56.329 0.075 0.000 1.435 164 c CB -0.771 41.789 42.510 0.083 0.000 2.462 164 c HN 0.643 nan 8.230 nan 0.000 0.619 165 Q N 3.488 123.318 119.800 0.049 0.000 1.864 165 Q HA 0.031 4.370 4.340 -0.001 0.000 0.219 165 Q C 0.862 176.880 176.000 0.030 0.000 0.975 165 Q CA 1.472 57.295 55.803 0.034 0.000 0.862 165 Q CB -0.092 28.661 28.738 0.025 0.000 0.913 165 Q HN 0.883 nan 8.270 nan 0.000 0.431 166 S N -0.941 114.776 115.700 0.029 0.000 2.513 166 S HA 0.809 5.278 4.470 -0.001 0.000 0.299 166 S C -0.092 174.528 174.600 0.034 0.000 1.087 166 S CA -0.286 57.928 58.200 0.024 0.000 1.012 166 S CB 2.217 65.424 63.200 0.012 0.000 1.044 166 S HN 0.657 nan 8.310 nan 0.000 0.485 167 G N 0.547 109.366 108.800 0.032 0.000 2.302 167 G HA2 0.346 4.305 3.960 -0.001 0.000 0.276 167 G HA3 0.346 4.305 3.960 -0.001 0.000 0.276 167 G C 0.064 174.988 174.900 0.041 0.000 1.316 167 G CA -0.394 44.730 45.100 0.041 0.000 0.988 167 G HN 1.376 nan 8.290 nan 0.000 0.479 168 G N -0.160 108.673 108.800 0.055 0.000 3.452 168 G HA2 0.418 4.378 3.960 -0.001 0.000 0.258 168 G HA3 0.418 4.378 3.960 -0.001 0.000 0.258 168 G C 0.718 175.649 174.900 0.051 0.000 1.305 168 G CA 0.747 45.875 45.100 0.048 0.000 1.514 168 G HN 1.087 nan 8.290 nan 0.000 0.593 169 c N 0.948 119.578 118.600 0.050 0.000 2.652 169 c HA 0.219 4.789 4.570 -0.001 0.000 0.412 169 c C 1.387 175.500 174.090 0.039 0.000 1.294 169 c CA -0.908 55.451 56.329 0.051 0.000 2.127 169 c CB 1.094 43.634 42.510 0.050 0.000 2.691 169 c HN 0.655 nan 8.230 nan 0.000 0.615 170 D N 0.987 121.410 120.400 0.038 0.000 2.144 170 D HA 0.315 4.954 4.640 -0.001 0.000 0.207 170 D C 0.921 177.236 176.300 0.025 0.000 0.970 170 D CA 1.218 55.235 54.000 0.029 0.000 0.853 170 D CB -0.059 40.757 40.800 0.027 0.000 1.007 170 D HN 0.857 nan 8.370 nan 0.000 0.469 171 G N 0.000 108.817 108.800 0.028 0.000 5.446 171 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 171 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 171 G CA 0.000 45.114 45.100 0.024 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925