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 1wgc_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcTNNQcc SQYGYcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP 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 0.000 176.240 176.300 -0.100 0.000 0.893 2 R CA 0.000 56.001 56.100 -0.166 0.000 0.921 2 R CB 0.000 30.169 30.300 -0.219 0.000 0.687 3 c N -2.245 116.291 118.600 -0.107 0.000 3.318 3 c HA 0.892 5.461 4.570 -0.001 0.000 0.322 3 c C 0.884 174.942 174.090 -0.053 0.000 1.398 3 c CA 0.251 56.547 56.329 -0.056 0.000 1.339 3 c CB 1.026 43.520 42.510 -0.026 0.000 1.668 3 c HN 1.366 nan 8.230 nan 0.000 0.462 4 G N 0.755 109.534 108.800 -0.034 0.000 2.601 4 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.261 4 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.261 4 G C 0.676 175.555 174.900 -0.035 0.000 1.289 4 G CA 1.280 46.361 45.100 -0.032 0.000 0.920 4 G HN 1.863 nan 8.290 nan 0.000 0.571 5 E N -0.231 119.949 120.200 -0.032 0.000 2.273 5 E HA -0.193 4.156 4.350 -0.001 0.000 0.198 5 E C 2.032 178.614 176.600 -0.029 0.000 1.002 5 E CA 1.985 58.368 56.400 -0.027 0.000 0.828 5 E CB -0.117 29.570 29.700 -0.023 0.000 0.747 5 E HN 0.530 nan 8.360 nan 0.000 0.491 6 Q N -0.763 119.011 119.800 -0.044 0.000 2.319 6 Q HA 0.225 4.565 4.340 -0.001 0.000 0.202 6 Q C 0.766 176.723 176.000 -0.071 0.000 0.896 6 Q CA 0.676 56.446 55.803 -0.056 0.000 0.942 6 Q CB 1.436 30.123 28.738 -0.085 0.000 1.083 6 Q HN 0.295 nan 8.270 nan 0.000 0.510 7 G N -1.230 107.535 108.800 -0.059 0.000 4.765 7 G HA2 0.212 4.172 3.960 -0.001 0.000 0.276 7 G HA3 0.212 4.172 3.960 -0.001 0.000 0.276 7 G C -0.345 174.535 174.900 -0.035 0.000 0.986 7 G CA -0.181 44.886 45.100 -0.055 0.000 0.755 7 G HN 0.000 nan 8.290 nan 0.000 0.391 8 S N 0.028 115.711 115.700 -0.028 0.000 3.858 8 S HA -0.235 4.235 4.470 -0.001 0.000 0.356 8 S C 0.741 175.331 174.600 -0.017 0.000 1.013 8 S CA 0.752 58.941 58.200 -0.019 0.000 1.083 8 S CB -2.226 60.966 63.200 -0.014 0.000 0.883 8 S HN 1.049 nan 8.310 nan 0.000 0.475 9 N N -2.184 116.504 118.700 -0.020 0.000 2.782 9 N HA -0.225 4.514 4.740 -0.001 0.000 0.251 9 N C 0.129 175.629 175.510 -0.016 0.000 1.101 9 N CA 1.194 54.234 53.050 -0.017 0.000 0.764 9 N CB -0.836 37.644 38.487 -0.013 0.000 1.122 9 N HN 0.688 nan 8.380 nan 0.000 0.561 10 M N 0.841 120.429 119.600 -0.019 0.000 2.131 10 M HA 0.165 4.645 4.480 -0.001 0.000 0.283 10 M C 0.169 176.460 176.300 -0.014 0.000 1.225 10 M CA 1.110 56.400 55.300 -0.017 0.000 1.153 10 M CB 0.521 33.107 32.600 -0.022 0.000 1.380 10 M HN 0.087 nan 8.290 nan 0.000 0.458 11 E N -0.192 120.002 120.200 -0.010 0.000 2.356 11 E HA 0.356 4.706 4.350 -0.001 0.000 0.275 11 E C -1.564 175.034 176.600 -0.003 0.000 0.904 11 E CA -0.976 55.421 56.400 -0.004 0.000 0.757 11 E CB 1.586 31.287 29.700 0.001 0.000 1.232 11 E HN 0.646 nan 8.360 nan 0.000 0.442 12 c N 2.994 121.593 118.600 -0.001 0.000 2.605 12 c HA 0.366 4.935 4.570 -0.001 0.000 0.404 12 c C -1.714 172.376 174.090 -0.001 0.000 1.284 12 c CA -1.086 55.241 56.329 -0.004 0.000 2.199 12 c CB -0.701 41.804 42.510 -0.009 0.000 2.647 12 c HN 0.538 nan 8.230 nan 0.000 0.604 13 P HA 0.164 nan 4.420 nan 0.000 0.274 13 P C -0.531 176.767 177.300 -0.002 0.000 1.231 13 P CA 0.067 63.166 63.100 -0.003 0.000 0.790 13 P CB 0.163 31.859 31.700 -0.007 0.000 0.951 14 N N 1.578 120.279 118.700 0.003 0.000 2.725 14 N HA -0.226 4.514 4.740 -0.001 0.000 0.251 14 N C 0.055 175.577 175.510 0.020 0.000 1.031 14 N CA 0.506 53.560 53.050 0.006 0.000 0.720 14 N CB -1.765 36.720 38.487 -0.004 0.000 0.930 14 N HN 0.491 nan 8.380 nan 0.000 0.543 15 N N -2.593 116.130 118.700 0.039 0.000 2.717 15 N HA -0.217 4.523 4.740 -0.001 0.000 0.248 15 N C -0.380 175.146 175.510 0.026 0.000 1.099 15 N CA 0.952 54.034 53.050 0.053 0.000 0.843 15 N CB -0.508 38.033 38.487 0.089 0.000 1.155 15 N HN 0.331 nan 8.380 nan 0.000 0.580 16 L N 1.078 122.301 121.223 -0.001 0.000 2.514 16 L HA -0.041 4.298 4.340 -0.001 0.000 0.280 16 L C 1.003 177.856 176.870 -0.029 0.000 1.223 16 L CA 0.296 55.114 54.840 -0.037 0.000 0.864 16 L CB 0.084 42.103 42.059 -0.067 0.000 1.118 16 L HN 0.174 nan 8.230 nan 0.000 0.494 17 c N 2.049 120.626 118.600 -0.040 0.000 2.534 17 c HA 0.234 4.804 4.570 -0.001 0.000 0.385 17 c C 0.623 174.740 174.090 0.044 0.000 1.264 17 c CA -1.112 55.214 56.329 -0.005 0.000 2.342 17 c CB 0.552 43.051 42.510 -0.019 0.000 2.564 17 c HN 0.879 nan 8.230 nan 0.000 0.603 18 c N 4.330 122.960 118.600 0.049 0.000 2.203 18 c HA 0.511 5.081 4.570 -0.001 0.000 0.325 18 c C 1.003 175.131 174.090 0.064 0.000 1.156 18 c CA -0.361 56.011 56.329 0.072 0.000 1.597 18 c CB -1.619 40.903 42.510 0.019 0.000 2.148 18 c HN 1.085 nan 8.230 nan 0.000 0.472 19 S N 4.348 120.142 115.700 0.156 0.000 2.580 19 S HA 0.005 4.474 4.470 -0.001 0.000 0.261 19 S C 1.277 175.807 174.600 -0.117 0.000 1.366 19 S CA 0.440 58.639 58.200 -0.003 0.000 0.996 19 S CB 0.530 63.712 63.200 -0.031 0.000 0.902 19 S HN 0.891 nan 8.310 nan 0.000 0.566 20 Q N 0.047 119.668 119.800 -0.298 0.000 2.508 20 Q HA -0.110 4.230 4.340 -0.001 0.000 0.214 20 Q C 0.619 176.329 176.000 -0.484 0.000 0.979 20 Q CA 1.453 57.016 55.803 -0.400 0.000 0.911 20 Q CB -0.668 27.757 28.738 -0.522 0.000 0.969 20 Q HN 0.922 nan 8.270 nan 0.000 0.504 21 Y N 0.219 120.561 120.300 0.070 0.000 2.458 21 Y HA 0.328 4.878 4.550 -0.001 0.000 0.256 21 Y C 1.182 177.159 175.900 0.128 0.000 1.159 21 Y CA -0.039 58.156 58.100 0.159 0.000 1.261 21 Y CB 1.089 39.708 38.460 0.266 0.000 1.119 21 Y HN 0.282 nan 8.280 nan 0.000 0.524 22 G N 0.109 108.970 108.800 0.101 0.000 2.204 22 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.244 22 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.244 22 G C -0.771 173.989 174.900 -0.233 0.000 1.062 22 G CA -0.421 44.623 45.100 -0.092 0.000 0.798 22 G HN 0.396 nan 8.290 nan 0.000 0.496 23 Y N -1.624 118.755 120.300 0.132 0.000 2.512 23 Y HA 0.606 5.156 4.550 -0.000 0.000 0.348 23 Y C 0.772 176.811 175.900 0.231 0.000 0.990 23 Y CA -1.248 56.960 58.100 0.181 0.000 1.033 23 Y CB 1.529 40.130 38.460 0.235 0.000 1.259 23 Y HN 0.260 nan 8.280 nan 0.000 0.461 24 c N 1.944 120.696 118.600 0.253 0.000 2.350 24 c HA 0.927 5.497 4.570 -0.001 0.000 0.348 24 c C 0.808 174.711 174.090 -0.311 0.000 1.260 24 c CA -0.061 56.286 56.329 0.030 0.000 1.966 24 c CB -0.047 42.459 42.510 -0.007 0.000 2.380 24 c HN 1.047 nan 8.230 nan 0.000 0.535 25 G N 2.403 110.816 108.800 -0.645 0.000 2.341 25 G HA2 0.570 4.530 3.960 -0.001 0.000 0.299 25 G HA3 0.570 4.530 3.960 -0.001 0.000 0.299 25 G C -1.971 172.522 174.900 -0.679 0.000 1.274 25 G CA -0.480 44.005 45.100 -1.024 0.000 0.853 25 G HN 0.524 nan 8.290 nan 0.000 0.493 26 M N 0.146 119.438 119.600 -0.514 0.000 2.327 26 M HA 0.762 5.242 4.480 -0.001 0.000 0.298 26 M C -0.007 176.308 176.300 0.025 0.000 1.065 26 M CA 0.691 55.904 55.300 -0.143 0.000 0.916 26 M CB 1.607 34.177 32.600 -0.050 0.000 1.630 26 M HN 2.388 nan 8.290 nan 0.000 0.442 27 G N 2.038 110.893 108.800 0.092 0.000 2.353 27 G HA2 0.237 4.197 3.960 -0.001 0.000 0.424 27 G HA3 0.237 4.197 3.960 -0.001 0.000 0.424 27 G C 0.115 174.913 174.900 -0.169 0.000 1.320 27 G CA -0.341 44.845 45.100 0.142 0.000 0.995 27 G HN 1.151 nan 8.290 nan 0.000 0.580 28 G N -0.925 107.758 108.800 -0.195 0.000 2.509 28 G HA2 0.087 4.047 3.960 -0.001 0.000 0.218 28 G HA3 0.087 4.047 3.960 -0.001 0.000 0.218 28 G C 1.079 175.771 174.900 -0.346 0.000 1.124 28 G CA 1.800 46.531 45.100 -0.614 0.000 0.776 28 G HN 0.595 nan 8.290 nan 0.000 0.547 29 D N -0.533 119.760 120.400 -0.178 0.000 2.178 29 D HA -0.028 4.611 4.640 -0.001 0.000 0.202 29 D C 1.737 177.749 176.300 -0.480 0.000 0.974 29 D CA 0.799 54.620 54.000 -0.298 0.000 0.841 29 D CB 0.026 40.633 40.800 -0.322 0.000 0.953 29 D HN 0.496 nan 8.370 nan 0.000 0.478 30 Y N -0.882 119.293 120.300 -0.208 0.000 2.314 30 Y HA 0.088 4.637 4.550 -0.001 0.000 0.294 30 Y C 2.461 178.173 175.900 -0.313 0.000 1.139 30 Y CA 0.281 58.262 58.100 -0.199 0.000 1.162 30 Y CB -0.199 38.179 38.460 -0.136 0.000 1.121 30 Y HN -0.061 nan 8.280 nan 0.000 0.529 31 c N 0.544 118.935 118.600 -0.349 0.000 2.576 31 c HA 0.300 4.870 4.570 -0.001 0.000 0.267 31 c C 1.759 175.308 174.090 -0.901 0.000 1.364 31 c CA 0.172 56.093 56.329 -0.681 0.000 1.723 31 c CB -1.727 40.208 42.510 -0.958 0.000 1.778 31 c HN 0.545 nan 8.230 nan 0.000 0.572 32 G N 0.012 108.360 108.800 -0.752 0.000 2.630 32 G HA2 0.361 4.321 3.960 -0.001 0.000 0.223 32 G HA3 0.361 4.321 3.960 -0.001 0.000 0.223 32 G C -0.459 174.329 174.900 -0.187 0.000 1.434 32 G CA -0.382 44.464 45.100 -0.423 0.000 1.057 32 G HN 0.267 nan 8.290 nan 0.000 0.570 33 K N -0.177 120.166 120.400 -0.095 0.000 2.530 33 K HA 0.322 4.641 4.320 -0.001 0.000 0.280 33 K C 1.218 177.746 176.600 -0.120 0.000 1.004 33 K CA 1.610 57.855 56.287 -0.069 0.000 1.071 33 K CB 0.017 32.489 32.500 -0.046 0.000 0.876 33 K HN 1.309 nan 8.250 nan 0.000 0.487 34 G N 2.526 111.267 108.800 -0.099 0.000 2.155 34 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 34 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 34 G C 0.423 175.242 174.900 -0.134 0.000 0.983 34 G CA 0.166 45.190 45.100 -0.127 0.000 0.676 34 G HN 0.836 nan 8.290 nan 0.000 0.528 35 c N 0.333 118.863 118.600 -0.117 0.000 2.642 35 c HA 0.516 5.085 4.570 -0.001 0.000 0.420 35 c C 1.918 175.969 174.090 -0.065 0.000 1.349 35 c CA 0.782 57.052 56.329 -0.099 0.000 1.821 35 c CB 0.432 42.875 42.510 -0.112 0.000 2.637 35 c HN 0.640 nan 8.230 nan 0.000 0.605 36 Q N 3.550 123.321 119.800 -0.049 0.000 2.324 36 Q HA 0.177 4.516 4.340 -0.001 0.000 0.207 36 Q C 0.539 176.523 176.000 -0.028 0.000 0.928 36 Q CA 0.677 56.457 55.803 -0.039 0.000 0.890 36 Q CB 0.075 28.790 28.738 -0.039 0.000 1.001 36 Q HN 0.960 nan 8.270 nan 0.000 0.517 37 N N -1.338 117.349 118.700 -0.021 0.000 3.277 37 N HA 0.442 5.181 4.740 -0.001 0.000 0.278 37 N C -0.213 175.291 175.510 -0.009 0.000 1.544 37 N CA -0.195 52.844 53.050 -0.017 0.000 0.869 37 N CB 1.451 39.929 38.487 -0.016 0.000 1.584 37 N HN 0.109 nan 8.380 nan 0.000 0.564 38 G N -0.492 108.306 108.800 -0.004 0.000 2.660 38 G HA2 0.088 4.047 3.960 -0.001 0.000 0.215 38 G HA3 0.088 4.047 3.960 -0.001 0.000 0.215 38 G C 0.019 174.928 174.900 0.015 0.000 1.345 38 G CA -0.016 45.091 45.100 0.011 0.000 0.877 38 G HN 1.307 nan 8.290 nan 0.000 0.549 39 A N -0.527 122.316 122.820 0.038 0.000 2.900 39 A HA 0.440 4.760 4.320 -0.001 0.000 0.246 39 A C 1.286 178.932 177.584 0.102 0.000 1.725 39 A CA 1.006 53.086 52.037 0.073 0.000 1.400 39 A CB -1.422 17.642 19.000 0.106 0.000 0.973 39 A HN 1.583 nan 8.150 nan 0.000 0.635 40 c N -0.162 118.473 118.600 0.058 0.000 2.634 40 c HA -0.027 4.542 4.570 -0.001 0.000 0.417 40 c C 1.512 175.738 174.090 0.227 0.000 1.334 40 c CA -0.233 56.128 56.329 0.054 0.000 1.829 40 c CB -0.746 41.774 42.510 0.017 0.000 2.665 40 c HN 0.844 nan 8.230 nan 0.000 0.614 41 W N 1.356 122.665 121.300 0.015 0.000 2.381 41 W HA 0.015 4.674 4.660 -0.001 0.000 0.301 41 W C 1.322 177.849 176.519 0.013 0.000 1.205 41 W CA 0.756 58.108 57.345 0.013 0.000 1.285 41 W CB -1.369 28.101 29.460 0.017 0.000 1.133 41 W HN 0.503 nan 8.180 nan 0.000 0.521 42 T N 1.293 115.995 114.554 0.246 0.000 2.738 42 T HA 0.312 4.662 4.350 -0.001 0.000 0.298 42 T C 0.201 174.979 174.700 0.131 0.000 0.962 42 T CA -0.325 61.871 62.100 0.160 0.000 0.972 42 T CB 1.264 70.209 68.868 0.127 0.000 0.928 42 T HN -0.286 nan 8.240 nan 0.000 0.474 43 S N 3.658 119.445 115.700 0.144 0.000 2.562 43 S HA 0.144 4.613 4.470 -0.001 0.000 0.281 43 S C 0.674 175.371 174.600 0.161 0.000 1.333 43 S CA -0.445 57.840 58.200 0.142 0.000 1.052 43 S CB 0.348 63.653 63.200 0.174 0.000 0.884 43 S HN 0.515 nan 8.310 nan 0.000 0.506 44 K N 2.335 122.777 120.400 0.071 0.000 2.098 44 K HA 0.402 4.721 4.320 -0.001 0.000 0.261 44 K C 0.004 176.577 176.600 -0.045 0.000 0.987 44 K CA -1.040 55.255 56.287 0.014 0.000 0.916 44 K CB 0.530 33.022 32.500 -0.014 0.000 1.039 44 K HN 0.366 nan 8.250 nan 0.000 0.455 45 R N 0.501 120.927 120.500 -0.124 0.000 2.707 45 R HA 0.279 4.619 4.340 -0.001 0.000 0.270 45 R C 0.414 176.639 176.300 -0.124 0.000 1.083 45 R CA -0.284 55.684 56.100 -0.220 0.000 1.182 45 R CB -0.105 30.069 30.300 -0.211 0.000 1.084 45 R HN 1.057 nan 8.270 nan 0.000 0.528 46 c N -4.016 114.513 118.600 -0.119 0.000 3.233 46 c HA 0.726 5.296 4.570 -0.001 0.000 0.358 46 c C 0.682 174.738 174.090 -0.056 0.000 1.461 46 c CA -0.345 55.944 56.329 -0.067 0.000 1.180 46 c CB 0.504 42.988 42.510 -0.043 0.000 1.604 46 c HN 1.103 nan 8.230 nan 0.000 0.437 47 G N 1.175 109.954 108.800 -0.034 0.000 2.598 47 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.269 47 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.269 47 G C 1.084 175.966 174.900 -0.030 0.000 1.289 47 G CA 1.544 46.628 45.100 -0.026 0.000 0.926 47 G HN 2.698 nan 8.290 nan 0.000 0.567 48 S N -0.366 115.319 115.700 -0.025 0.000 2.407 48 S HA -0.279 4.190 4.470 -0.001 0.000 0.235 48 S C 2.062 176.646 174.600 -0.026 0.000 1.036 48 S CA 2.541 60.727 58.200 -0.023 0.000 1.013 48 S CB -0.393 62.795 63.200 -0.020 0.000 0.820 48 S HN 1.154 nan 8.310 nan 0.000 0.476 49 Q N 1.440 121.220 119.800 -0.035 0.000 2.245 49 Q HA 0.291 4.630 4.340 -0.001 0.000 0.201 49 Q C 1.511 177.477 176.000 -0.057 0.000 0.955 49 Q CA 1.147 56.924 55.803 -0.044 0.000 0.870 49 Q CB -0.616 28.093 28.738 -0.047 0.000 0.945 49 Q HN 0.714 nan 8.270 nan 0.000 0.461 50 A N 1.128 123.912 122.820 -0.060 0.000 2.842 50 A HA 0.533 4.853 4.320 -0.001 0.000 0.298 50 A C 1.011 178.572 177.584 -0.038 0.000 1.293 50 A CA 0.020 52.023 52.037 -0.057 0.000 0.959 50 A CB -0.638 18.320 19.000 -0.070 0.000 1.119 50 A HN 0.354 nan 8.150 nan 0.000 0.564 51 G N -0.571 108.210 108.800 -0.031 0.000 2.451 51 G HA2 0.096 4.056 3.960 -0.001 0.000 0.296 51 G HA3 0.096 4.056 3.960 -0.001 0.000 0.296 51 G C 1.444 176.331 174.900 -0.021 0.000 0.922 51 G CA 1.205 46.291 45.100 -0.023 0.000 1.074 51 G HN 2.168 nan 8.290 nan 0.000 0.509 52 G N -1.559 107.228 108.800 -0.022 0.000 2.234 52 G HA2 0.170 4.130 3.960 -0.001 0.000 0.235 52 G HA3 0.170 4.130 3.960 -0.001 0.000 0.235 52 G C 1.022 175.909 174.900 -0.021 0.000 0.997 52 G CA 1.037 46.125 45.100 -0.020 0.000 0.623 52 G HN 2.278 nan 8.290 nan 0.000 0.514 53 A N 0.775 123.580 122.820 -0.026 0.000 2.587 53 A HA 0.491 4.811 4.320 -0.001 0.000 0.233 53 A C 0.966 178.533 177.584 -0.028 0.000 1.049 53 A CA 1.766 53.786 52.037 -0.028 0.000 0.754 53 A CB 0.002 18.981 19.000 -0.034 0.000 0.977 53 A HN 1.309 nan 8.150 nan 0.000 0.509 54 T N 0.899 115.437 114.554 -0.026 0.000 2.944 54 T HA 0.524 4.874 4.350 -0.001 0.000 0.284 54 T C 0.273 174.952 174.700 -0.035 0.000 1.010 54 T CA -0.692 61.393 62.100 -0.025 0.000 1.025 54 T CB 0.980 69.837 68.868 -0.019 0.000 1.079 54 T HN 0.753 nan 8.240 nan 0.000 0.516 55 c N 1.690 120.264 118.600 -0.044 0.000 2.345 55 c HA 0.799 5.368 4.570 -0.001 0.000 0.369 55 c C 1.461 175.520 174.090 -0.052 0.000 1.273 55 c CA -0.743 55.547 56.329 -0.064 0.000 2.310 55 c CB 0.642 43.086 42.510 -0.111 0.000 2.219 55 c HN 1.095 nan 8.230 nan 0.000 0.587 56 T N -1.662 112.856 114.554 -0.059 0.000 2.936 56 T HA 0.371 4.720 4.350 -0.001 0.000 0.282 56 T C 0.134 174.816 174.700 -0.031 0.000 1.003 56 T CA -0.299 61.779 62.100 -0.036 0.000 1.005 56 T CB 0.333 69.183 68.868 -0.030 0.000 1.097 56 T HN 0.775 nan 8.240 nan 0.000 0.532 57 N N 1.013 119.715 118.700 0.004 0.000 2.661 57 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 57 N C -0.265 175.304 175.510 0.099 0.000 1.142 57 N CA 0.918 53.997 53.050 0.048 0.000 0.727 57 N CB -1.701 36.820 38.487 0.056 0.000 1.099 57 N HN 0.763 nan 8.380 nan 0.000 0.558 58 N N -0.959 117.774 118.700 0.055 0.000 2.756 58 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 58 N C -1.074 174.518 175.510 0.136 0.000 1.062 58 N CA 0.973 54.086 53.050 0.106 0.000 0.696 58 N CB -0.975 37.602 38.487 0.151 0.000 0.946 58 N HN 0.654 nan 8.380 nan 0.000 0.548 59 Q N -0.357 119.333 119.800 -0.183 0.000 2.230 59 Q HA 0.452 4.792 4.340 -0.001 0.000 0.253 59 Q C 0.139 175.939 176.000 -0.333 0.000 0.919 59 Q CA -0.520 54.863 55.803 -0.701 0.000 0.908 59 Q CB 1.377 29.681 28.738 -0.723 0.000 1.245 59 Q HN 0.335 nan 8.270 nan 0.000 0.437 60 c N 0.935 119.347 118.600 -0.314 0.000 2.689 60 c HA 0.165 4.735 4.570 -0.001 0.000 0.409 60 c C 0.654 174.739 174.090 -0.008 0.000 1.293 60 c CA -0.856 55.453 56.329 -0.033 0.000 2.136 60 c CB -0.029 42.547 42.510 0.110 0.000 2.719 60 c HN 0.810 nan 8.230 nan 0.000 0.644 61 c N 4.097 122.727 118.600 0.050 0.000 2.281 61 c HA 0.587 5.156 4.570 -0.001 0.000 0.323 61 c C 0.835 175.006 174.090 0.136 0.000 1.270 61 c CA -0.373 56.007 56.329 0.085 0.000 1.559 61 c CB -0.984 41.544 42.510 0.031 0.000 2.239 61 c HN 1.096 nan 8.230 nan 0.000 0.488 62 S N 4.656 120.501 115.700 0.242 0.000 2.596 62 S HA 0.093 4.563 4.470 -0.001 0.000 0.260 62 S C 1.146 175.782 174.600 0.061 0.000 1.336 62 S CA 0.030 58.333 58.200 0.172 0.000 0.993 62 S CB 0.622 63.977 63.200 0.258 0.000 0.923 62 S HN 0.886 nan 8.310 nan 0.000 0.567 63 Q N -0.070 119.672 119.800 -0.097 0.000 2.443 63 Q HA -0.152 4.188 4.340 -0.001 0.000 0.213 63 Q C 0.813 176.653 176.000 -0.267 0.000 0.982 63 Q CA 1.567 57.223 55.803 -0.245 0.000 0.894 63 Q CB -0.762 27.720 28.738 -0.427 0.000 0.947 63 Q HN 0.911 nan 8.270 nan 0.000 0.480 64 Y N 0.551 120.901 120.300 0.083 0.000 2.510 64 Y HA 0.259 4.809 4.550 -0.001 0.000 0.273 64 Y C 1.306 177.269 175.900 0.105 0.000 1.119 64 Y CA 0.271 58.454 58.100 0.139 0.000 1.286 64 Y CB 0.854 39.451 38.460 0.229 0.000 1.061 64 Y HN 0.268 nan 8.280 nan 0.000 0.542 65 G N 0.035 108.953 108.800 0.197 0.000 2.467 65 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.242 65 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.242 65 G C -0.972 173.808 174.900 -0.200 0.000 1.127 65 G CA -0.618 44.475 45.100 -0.010 0.000 0.924 65 G HN 0.298 nan 8.290 nan 0.000 0.499 66 Y N -1.089 119.316 120.300 0.176 0.000 2.442 66 Y HA 0.553 5.103 4.550 0.000 0.000 0.344 66 Y C 1.051 177.045 175.900 0.157 0.000 0.976 66 Y CA -1.004 57.205 58.100 0.182 0.000 1.040 66 Y CB 1.535 40.160 38.460 0.275 0.000 1.228 66 Y HN 0.363 nan 8.280 nan 0.000 0.451 67 c N 2.290 120.963 118.600 0.122 0.000 2.601 67 c HA 0.820 5.390 4.570 -0.001 0.000 0.409 67 c C 0.926 174.763 174.090 -0.421 0.000 1.293 67 c CA 0.177 56.444 56.329 -0.103 0.000 2.101 67 c CB -0.425 42.010 42.510 -0.125 0.000 2.639 67 c HN 1.025 nan 8.230 nan 0.000 0.592 68 G N 1.227 109.600 108.800 -0.710 0.000 2.342 68 G HA2 0.599 4.558 3.960 -0.001 0.000 0.297 68 G HA3 0.599 4.558 3.960 -0.001 0.000 0.297 68 G C -1.866 172.538 174.900 -0.826 0.000 1.313 68 G CA -0.387 43.984 45.100 -1.215 0.000 0.830 68 G HN 0.375 nan 8.290 nan 0.000 0.506 69 F N -0.065 119.727 119.950 -0.262 0.000 2.611 69 F HA 0.862 5.389 4.527 -0.001 0.000 0.324 69 F C 0.819 176.730 175.800 0.183 0.000 1.061 69 F CA 0.122 58.125 58.000 0.005 0.000 0.954 69 F CB 1.978 40.969 39.000 -0.014 0.000 1.301 69 F HN 1.676 nan 8.300 nan 0.000 0.482 70 G N 0.392 109.434 108.800 0.404 0.000 2.756 70 G HA2 0.242 4.202 3.960 -0.001 0.000 0.678 70 G HA3 0.242 4.202 3.960 -0.001 0.000 0.678 70 G C 0.553 175.596 174.900 0.238 0.000 1.349 70 G CA -0.204 45.058 45.100 0.271 0.000 0.847 70 G HN 1.306 nan 8.290 nan 0.000 0.548 71 A N -0.620 122.283 122.820 0.138 0.000 2.032 71 A HA -0.004 4.315 4.320 -0.001 0.000 0.221 71 A C 2.042 179.652 177.584 0.043 0.000 1.165 71 A CA 2.641 54.727 52.037 0.081 0.000 0.645 71 A CB -0.390 18.639 19.000 0.048 0.000 0.807 71 A HN 0.907 nan 8.150 nan 0.000 0.453 72 E N -1.985 118.212 120.200 -0.005 0.000 2.358 72 E HA -0.013 4.336 4.350 -0.001 0.000 0.195 72 E C 1.202 177.589 176.600 -0.354 0.000 1.010 72 E CA 0.892 57.171 56.400 -0.201 0.000 0.856 72 E CB -0.167 29.347 29.700 -0.310 0.000 0.795 72 E HN 0.839 nan 8.360 nan 0.000 0.504 73 Y N -1.804 118.549 120.300 0.087 0.000 2.382 73 Y HA 0.040 4.589 4.550 -0.001 0.000 0.292 73 Y C 2.137 178.077 175.900 0.065 0.000 1.151 73 Y CA 0.249 58.396 58.100 0.078 0.000 1.198 73 Y CB -0.344 38.148 38.460 0.052 0.000 1.195 73 Y HN 0.048 nan 8.280 nan 0.000 0.530 74 c N 0.169 118.917 118.600 0.247 0.000 2.466 74 c HA 0.143 4.712 4.570 -0.001 0.000 0.278 74 c C 2.140 176.286 174.090 0.094 0.000 1.288 74 c CA 0.453 56.883 56.329 0.169 0.000 1.722 74 c CB -1.554 41.077 42.510 0.203 0.000 2.017 74 c HN 0.599 nan 8.230 nan 0.000 0.488 75 G N 0.371 109.214 108.800 0.073 0.000 2.504 75 G HA2 0.340 4.299 3.960 -0.001 0.000 0.291 75 G HA3 0.340 4.299 3.960 -0.001 0.000 0.291 75 G C 0.385 175.294 174.900 0.014 0.000 1.345 75 G CA 0.226 45.346 45.100 0.035 0.000 1.090 75 G HN 0.813 nan 8.290 nan 0.000 0.591 76 A N -2.125 120.694 122.820 -0.001 0.000 2.615 76 A HA 0.462 4.782 4.320 -0.001 0.000 0.230 76 A C 1.897 179.458 177.584 -0.038 0.000 1.062 76 A CA 1.633 53.659 52.037 -0.018 0.000 0.758 76 A CB -0.672 18.316 19.000 -0.021 0.000 0.995 76 A HN 2.681 nan 8.150 nan 0.000 0.511 77 G N -0.292 108.478 108.800 -0.051 0.000 2.347 77 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.247 77 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.247 77 G C 1.090 175.959 174.900 -0.052 0.000 1.037 77 G CA 0.732 45.781 45.100 -0.085 0.000 0.622 77 G HN 2.191 nan 8.290 nan 0.000 0.521 78 c N 2.268 120.857 118.600 -0.017 0.000 1.912 78 c HA 0.265 4.835 4.570 -0.001 0.000 0.414 78 c C 1.830 175.924 174.090 0.007 0.000 1.545 78 c CA 1.567 57.905 56.329 0.015 0.000 1.468 78 c CB -0.686 41.845 42.510 0.035 0.000 2.697 78 c HN 0.639 nan 8.230 nan 0.000 0.597 79 Q N 3.533 123.339 119.800 0.011 0.000 2.247 79 Q HA 0.350 4.690 4.340 -0.001 0.000 0.204 79 Q C 0.668 176.673 176.000 0.008 0.000 0.872 79 Q CA 0.502 56.307 55.803 0.003 0.000 0.951 79 Q CB 0.718 29.454 28.738 -0.004 0.000 1.099 79 Q HN 0.992 nan 8.270 nan 0.000 0.501 80 G N -0.950 107.859 108.800 0.016 0.000 2.429 80 G HA2 0.462 4.421 3.960 -0.001 0.000 0.300 80 G HA3 0.462 4.421 3.960 -0.001 0.000 0.300 80 G C -0.552 174.357 174.900 0.015 0.000 1.598 80 G CA -0.147 44.959 45.100 0.010 0.000 0.863 80 G HN 0.319 nan 8.290 nan 0.000 0.614 81 G N 0.875 109.685 108.800 0.016 0.000 2.526 81 G HA2 0.227 4.186 3.960 -0.001 0.000 0.250 81 G HA3 0.227 4.186 3.960 -0.001 0.000 0.250 81 G C -2.368 172.565 174.900 0.054 0.000 1.289 81 G CA 0.050 45.171 45.100 0.035 0.000 0.947 81 G HN 1.157 nan 8.290 nan 0.000 0.517 82 P HA 0.287 nan 4.420 nan 0.000 0.246 82 P C 0.868 178.217 177.300 0.081 0.000 1.675 82 P CA -0.123 63.027 63.100 0.084 0.000 0.908 82 P CB -1.042 30.731 31.700 0.121 0.000 1.890 83 c N 0.661 119.294 118.600 0.055 0.000 2.745 83 c HA -0.006 4.563 4.570 -0.001 0.000 0.402 83 c C 2.406 176.510 174.090 0.024 0.000 1.261 83 c CA -0.045 56.311 56.329 0.045 0.000 1.908 83 c CB -0.470 42.054 42.510 0.023 0.000 2.707 83 c HN 0.449 nan 8.230 nan 0.000 0.672 84 R N 0.790 121.304 120.500 0.024 0.000 2.161 84 R HA 0.093 4.432 4.340 -0.001 0.000 0.213 84 R C 0.781 177.069 176.300 -0.020 0.000 1.055 84 R CA 0.764 56.870 56.100 0.009 0.000 0.996 84 R CB -0.051 30.262 30.300 0.022 0.000 0.901 84 R HN 0.809 nan 8.270 nan 0.000 0.456 85 A N 1.775 124.578 122.820 -0.027 0.000 2.301 85 A HA 0.154 4.474 4.320 -0.001 0.000 0.298 85 A C -0.656 176.872 177.584 -0.094 0.000 1.185 85 A CA -0.663 51.341 52.037 -0.055 0.000 0.830 85 A CB 0.397 19.377 19.000 -0.034 0.000 1.112 85 A HN 0.103 nan 8.150 nan 0.000 0.508 86 D N 1.687 121.974 120.400 -0.189 0.000 2.472 86 D HA 0.098 4.737 4.640 -0.001 0.000 0.237 86 D C 0.012 176.191 176.300 -0.202 0.000 1.141 86 D CA 0.965 54.769 54.000 -0.327 0.000 0.875 86 D CB 0.752 41.060 40.800 -0.821 0.000 1.192 86 D HN 0.417 nan 8.370 nan 0.000 0.450 87 I N 1.898 122.417 120.570 -0.086 0.000 2.304 87 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 87 I C 0.653 176.921 176.117 0.252 0.000 1.018 87 I CA -0.692 60.643 61.300 0.059 0.000 1.260 87 I CB 0.612 38.639 38.000 0.046 0.000 1.390 87 I HN -0.053 nan 8.210 nan 0.000 0.475 88 K N 6.092 126.672 120.400 0.300 0.000 2.218 88 K HA 0.601 4.921 4.320 -0.001 0.000 0.276 88 K C -0.269 176.457 176.600 0.210 0.000 1.022 88 K CA -0.464 56.069 56.287 0.409 0.000 0.946 88 K CB 1.542 34.256 32.500 0.355 0.000 1.000 88 K HN 0.874 nan 8.250 nan 0.000 0.468 89 c N -1.312 117.388 118.600 0.166 0.000 3.251 89 c HA 0.840 5.409 4.570 -0.001 0.000 0.376 89 c C 0.867 174.982 174.090 0.042 0.000 1.791 89 c CA -0.075 56.308 56.329 0.089 0.000 1.163 89 c CB 0.272 42.842 42.510 0.099 0.000 2.128 89 c HN 1.019 nan 8.230 nan 0.000 0.429 90 G N 0.809 109.621 108.800 0.021 0.000 2.547 90 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.271 90 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.271 90 G C 0.883 175.775 174.900 -0.013 0.000 1.209 90 G CA 0.914 46.010 45.100 -0.007 0.000 0.959 90 G HN 1.876 nan 8.290 nan 0.000 0.563 91 S N -0.396 115.288 115.700 -0.026 0.000 2.446 91 S HA 0.016 4.486 4.470 -0.001 0.000 0.225 91 S C 2.189 176.778 174.600 -0.018 0.000 1.016 91 S CA 1.787 59.975 58.200 -0.021 0.000 0.943 91 S CB -0.140 63.045 63.200 -0.025 0.000 0.786 91 S HN 0.542 nan 8.310 nan 0.000 0.508 92 Q N 0.485 120.268 119.800 -0.029 0.000 2.541 92 Q HA 0.241 4.580 4.340 -0.001 0.000 0.215 92 Q C 0.984 176.977 176.000 -0.012 0.000 0.977 92 Q CA 0.880 56.662 55.803 -0.035 0.000 0.934 92 Q CB -0.020 28.667 28.738 -0.085 0.000 0.988 92 Q HN 0.460 nan 8.270 nan 0.000 0.521 93 A N -1.160 121.662 122.820 0.004 0.000 2.630 93 A HA 0.560 4.879 4.320 -0.001 0.000 0.287 93 A C 0.858 178.451 177.584 0.016 0.000 1.040 93 A CA 0.019 52.070 52.037 0.024 0.000 0.971 93 A CB 0.008 19.036 19.000 0.048 0.000 1.241 93 A HN 0.229 nan 8.150 nan 0.000 0.558 94 G N -1.027 107.777 108.800 0.006 0.000 2.248 94 G HA2 0.199 4.158 3.960 -0.001 0.000 0.263 94 G HA3 0.199 4.158 3.960 -0.001 0.000 0.263 94 G C 1.539 176.438 174.900 -0.001 0.000 1.082 94 G CA 0.991 46.092 45.100 0.003 0.000 0.863 94 G HN 2.221 nan 8.290 nan 0.000 0.495 95 G N -0.857 107.941 108.800 -0.005 0.000 2.317 95 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.227 95 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.227 95 G C 0.694 175.589 174.900 -0.009 0.000 1.042 95 G CA 0.903 45.996 45.100 -0.010 0.000 0.623 95 G HN 1.185 nan 8.290 nan 0.000 0.509 96 K N 0.938 121.338 120.400 -0.000 0.000 2.600 96 K HA 0.135 4.455 4.320 -0.001 0.000 0.280 96 K C 0.382 176.985 176.600 0.004 0.000 0.971 96 K CA 0.622 56.911 56.287 0.004 0.000 1.053 96 K CB -0.028 32.483 32.500 0.019 0.000 0.856 96 K HN 0.429 nan 8.250 nan 0.000 0.495 97 L N 3.361 124.581 121.223 -0.005 0.000 2.331 97 L HA 0.255 4.595 4.340 -0.001 0.000 0.275 97 L C 0.159 177.031 176.870 0.004 0.000 1.022 97 L CA -1.039 53.794 54.840 -0.012 0.000 0.812 97 L CB 1.671 43.704 42.059 -0.042 0.000 1.257 97 L HN 0.672 nan 8.230 nan 0.000 0.435 98 c N 2.679 121.287 118.600 0.014 0.000 2.703 98 c HA 0.247 4.817 4.570 -0.001 0.000 0.411 98 c C -1.790 172.302 174.090 0.004 0.000 1.290 98 c CA -0.609 55.732 56.329 0.019 0.000 2.054 98 c CB -0.483 42.042 42.510 0.024 0.000 2.732 98 c HN 0.477 nan 8.230 nan 0.000 0.650 99 P HA 0.308 nan 4.420 nan 0.000 0.290 99 P C -0.527 176.776 177.300 0.005 0.000 1.275 99 P CA -0.140 62.960 63.100 0.001 0.000 0.841 99 P CB 0.565 32.266 31.700 0.001 0.000 1.042 100 N N 1.592 120.297 118.700 0.009 0.000 2.776 100 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 100 N C -0.265 175.261 175.510 0.027 0.000 1.111 100 N CA 0.723 53.782 53.050 0.015 0.000 0.711 100 N CB -2.074 36.418 38.487 0.009 0.000 1.065 100 N HN 0.580 nan 8.380 nan 0.000 0.556 101 N N -1.702 117.025 118.700 0.044 0.000 2.741 101 N HA -0.215 4.525 4.740 -0.001 0.000 0.251 101 N C -0.099 175.443 175.510 0.054 0.000 1.112 101 N CA 0.919 54.018 53.050 0.082 0.000 0.750 101 N CB -1.364 37.191 38.487 0.113 0.000 1.119 101 N HN 0.541 nan 8.380 nan 0.000 0.561 102 L N 0.506 121.742 121.223 0.021 0.000 2.467 102 L HA 0.103 4.442 4.340 -0.001 0.000 0.270 102 L C 1.006 177.890 176.870 0.023 0.000 1.205 102 L CA -0.138 54.698 54.840 -0.007 0.000 0.828 102 L CB 0.526 42.560 42.059 -0.042 0.000 1.101 102 L HN 0.136 nan 8.230 nan 0.000 0.479 103 c N 1.447 120.063 118.600 0.027 0.000 2.536 103 c HA 0.180 4.749 4.570 -0.001 0.000 0.396 103 c C 0.571 174.738 174.090 0.128 0.000 1.279 103 c CA -1.051 55.329 56.329 0.085 0.000 2.148 103 c CB 0.446 43.035 42.510 0.132 0.000 2.584 103 c HN 0.783 nan 8.230 nan 0.000 0.579 104 c N 4.637 123.306 118.600 0.115 0.000 2.303 104 c HA 0.512 5.081 4.570 -0.001 0.000 0.341 104 c C 1.089 175.250 174.090 0.119 0.000 1.244 104 c CA -0.183 56.226 56.329 0.133 0.000 1.765 104 c CB -1.304 41.244 42.510 0.064 0.000 2.379 104 c HN 1.098 nan 8.230 nan 0.000 0.530 105 S N 4.314 120.127 115.700 0.188 0.000 2.633 105 S HA 0.087 4.557 4.470 -0.001 0.000 0.257 105 S C 1.126 175.561 174.600 -0.275 0.000 1.265 105 S CA -0.088 58.094 58.200 -0.031 0.000 0.980 105 S CB 0.363 63.504 63.200 -0.098 0.000 1.017 105 S HN 0.892 nan 8.310 nan 0.000 0.577 106 Q N -0.172 119.237 119.800 -0.653 0.000 2.135 106 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 106 Q C 1.540 177.055 176.000 -0.807 0.000 0.981 106 Q CA 2.113 57.346 55.803 -0.950 0.000 0.856 106 Q CB -0.227 27.547 28.738 -1.606 0.000 0.902 106 Q HN 0.910 nan 8.270 nan 0.000 0.425 107 W N -1.145 120.080 121.300 -0.124 0.000 2.905 107 W HA 0.261 4.921 4.660 -0.001 0.000 0.251 107 W C 1.107 177.411 176.519 -0.358 0.000 1.305 107 W CA 0.059 57.272 57.345 -0.219 0.000 1.465 107 W CB 0.207 29.525 29.460 -0.236 0.000 1.122 107 W HN 0.250 nan 8.180 nan 0.000 0.659 108 G N -0.167 108.562 108.800 -0.118 0.000 2.173 108 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.174 108 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.174 108 G C -0.802 174.061 174.900 -0.061 0.000 1.025 108 G CA -0.917 44.092 45.100 -0.151 0.000 0.706 108 G HN 0.039 nan 8.290 nan 0.000 0.499 109 F N 0.222 120.303 119.950 0.217 0.000 2.539 109 F HA 0.533 5.059 4.527 -0.001 0.000 0.318 109 F C 0.919 176.935 175.800 0.360 0.000 1.135 109 F CA -1.974 56.195 58.000 0.282 0.000 0.915 109 F CB 1.079 40.291 39.000 0.354 0.000 1.176 109 F HN 0.164 nan 8.300 nan 0.000 0.440 110 c N 2.357 121.187 118.600 0.383 0.000 2.642 110 c HA 0.657 5.227 4.570 -0.001 0.000 0.420 110 c C 0.941 174.881 174.090 -0.249 0.000 1.349 110 c CA 0.339 56.733 56.329 0.109 0.000 1.821 110 c CB -0.611 41.930 42.510 0.052 0.000 2.637 110 c HN 1.030 nan 8.230 nan 0.000 0.605 111 G N 2.332 110.787 108.800 -0.575 0.000 2.340 111 G HA2 0.548 4.508 3.960 -0.001 0.000 0.299 111 G HA3 0.548 4.508 3.960 -0.001 0.000 0.299 111 G C -2.053 172.445 174.900 -0.670 0.000 1.291 111 G CA -0.620 43.702 45.100 -1.297 0.000 0.841 111 G HN 0.627 nan 8.290 nan 0.000 0.500 112 L N -0.039 120.885 121.223 -0.498 0.000 2.445 112 L HA 0.780 5.120 4.340 -0.001 0.000 0.262 112 L C 0.466 177.375 176.870 0.064 0.000 0.974 112 L CA 0.105 54.877 54.840 -0.113 0.000 0.822 112 L CB 2.208 44.219 42.059 -0.079 0.000 1.339 112 L HN 1.901 nan 8.230 nan 0.000 0.409 113 G N 0.791 109.671 108.800 0.134 0.000 2.408 113 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.682 113 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.682 113 G C 0.132 175.151 174.900 0.198 0.000 1.303 113 G CA -0.140 45.059 45.100 0.165 0.000 0.966 113 G HN 0.523 nan 8.290 nan 0.000 0.560 114 S N -0.112 115.673 115.700 0.141 0.000 2.392 114 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 114 S C 2.128 176.789 174.600 0.101 0.000 1.041 114 S CA 2.634 60.894 58.200 0.101 0.000 1.100 114 S CB -0.454 62.789 63.200 0.072 0.000 1.029 114 S HN 0.765 nan 8.310 nan 0.000 0.424 115 E N -0.077 120.174 120.200 0.085 0.000 2.394 115 E HA -0.140 4.210 4.350 -0.001 0.000 0.202 115 E C 1.265 177.774 176.600 -0.153 0.000 1.029 115 E CA 1.212 57.582 56.400 -0.050 0.000 0.855 115 E CB -0.211 29.395 29.700 -0.158 0.000 0.770 115 E HN 0.605 nan 8.360 nan 0.000 0.527 116 F N -2.443 117.545 119.950 0.064 0.000 2.557 116 F HA 0.127 4.653 4.527 -0.001 0.000 0.278 116 F C 1.844 177.650 175.800 0.010 0.000 1.051 116 F CA -0.010 58.021 58.000 0.051 0.000 1.357 116 F CB 0.086 39.130 39.000 0.074 0.000 1.104 116 F HN 0.009 nan 8.300 nan 0.000 0.654 117 c N 0.023 118.756 118.600 0.222 0.000 2.527 117 c HA 0.339 4.908 4.570 -0.001 0.000 0.280 117 c C 2.014 176.141 174.090 0.062 0.000 1.353 117 c CA 0.250 56.652 56.329 0.121 0.000 1.749 117 c CB -1.383 41.192 42.510 0.107 0.000 2.088 117 c HN 0.435 nan 8.230 nan 0.000 0.508 118 G N 0.068 108.900 108.800 0.052 0.000 2.486 118 G HA2 0.418 4.378 3.960 -0.001 0.000 0.272 118 G HA3 0.418 4.378 3.960 -0.001 0.000 0.272 118 G C 0.381 175.271 174.900 -0.017 0.000 1.426 118 G CA 0.340 45.451 45.100 0.020 0.000 1.058 118 G HN 0.591 nan 8.290 nan 0.000 0.531 119 G N -1.881 106.904 108.800 -0.026 0.000 2.241 119 G HA2 0.429 4.389 3.960 -0.001 0.000 0.235 119 G HA3 0.429 4.389 3.960 -0.001 0.000 0.235 119 G C 1.380 176.208 174.900 -0.119 0.000 1.127 119 G CA 0.860 45.926 45.100 -0.056 0.000 0.867 119 G HN 2.083 nan 8.290 nan 0.000 0.473 120 G N 0.432 109.146 108.800 -0.144 0.000 2.267 120 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.257 120 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.257 120 G C 1.232 176.015 174.900 -0.195 0.000 0.998 120 G CA 0.886 45.846 45.100 -0.233 0.000 0.620 120 G HN 1.859 nan 8.290 nan 0.000 0.529 121 c N 1.850 120.379 118.600 -0.118 0.000 2.419 121 c HA 0.384 4.954 4.570 -0.001 0.000 0.398 121 c C 2.013 176.072 174.090 -0.051 0.000 1.498 121 c CA 1.330 57.626 56.329 -0.056 0.000 1.494 121 c CB -0.238 42.274 42.510 0.003 0.000 2.485 121 c HN 0.645 nan 8.230 nan 0.000 0.608 122 Q N 3.221 122.993 119.800 -0.048 0.000 2.373 122 Q HA 0.159 4.499 4.340 -0.001 0.000 0.210 122 Q C 0.752 176.739 176.000 -0.022 0.000 0.913 122 Q CA 0.769 56.547 55.803 -0.042 0.000 0.911 122 Q CB 0.208 28.916 28.738 -0.050 0.000 1.040 122 Q HN 0.922 nan 8.270 nan 0.000 0.521 123 S N -1.735 113.962 115.700 -0.005 0.000 2.611 123 S HA 0.689 5.158 4.470 -0.001 0.000 0.268 123 S C -0.053 174.560 174.600 0.022 0.000 1.156 123 S CA -0.432 57.758 58.200 -0.016 0.000 0.817 123 S CB 1.454 64.622 63.200 -0.053 0.000 1.122 123 S HN 0.478 nan 8.310 nan 0.000 0.466 124 G N 0.613 109.421 108.800 0.013 0.000 2.681 124 G HA2 0.356 4.316 3.960 -0.001 0.000 0.220 124 G HA3 0.356 4.316 3.960 -0.001 0.000 0.220 124 G C 0.398 175.435 174.900 0.229 0.000 1.353 124 G CA -0.198 44.967 45.100 0.109 0.000 0.872 124 G HN 2.185 nan 8.290 nan 0.000 0.557 125 A N -0.453 122.479 122.820 0.186 0.000 3.029 125 A HA 0.404 4.723 4.320 -0.001 0.000 0.256 125 A C 1.311 178.938 177.584 0.071 0.000 1.913 125 A CA 1.094 53.191 52.037 0.101 0.000 1.493 125 A CB -1.625 17.400 19.000 0.041 0.000 0.918 125 A HN 1.666 nan 8.150 nan 0.000 0.616 126 c N 0.484 119.139 118.600 0.090 0.000 2.679 126 c HA 0.247 4.817 4.570 -0.001 0.000 0.417 126 c C 2.083 176.194 174.090 0.035 0.000 1.302 126 c CA 0.358 56.722 56.329 0.059 0.000 1.973 126 c CB 0.278 42.818 42.510 0.050 0.000 2.715 126 c HN 0.870 nan 8.230 nan 0.000 0.628 127 S N 0.077 115.795 115.700 0.030 0.000 2.631 127 S HA -0.061 4.409 4.470 -0.001 0.000 0.217 127 S C 1.319 175.928 174.600 0.015 0.000 0.958 127 S CA 0.650 58.861 58.200 0.019 0.000 0.920 127 S CB -0.555 62.659 63.200 0.023 0.000 0.776 127 S HN 0.965 nan 8.310 nan 0.000 0.517 128 T N -2.147 112.417 114.554 0.017 0.000 3.014 128 T HA 0.070 4.419 4.350 -0.001 0.000 0.263 128 T C 0.514 175.224 174.700 0.018 0.000 1.078 128 T CA 0.676 62.784 62.100 0.013 0.000 1.135 128 T CB -0.753 68.120 68.868 0.009 0.000 0.895 128 T HN 0.312 nan 8.240 nan 0.000 0.480 129 D N 1.176 121.590 120.400 0.023 0.000 2.705 129 D HA -0.123 4.517 4.640 -0.001 0.000 0.240 129 D C -0.523 175.800 176.300 0.039 0.000 1.137 129 D CA 0.466 54.484 54.000 0.031 0.000 0.677 129 D CB -1.408 39.407 40.800 0.024 0.000 1.049 129 D HN 0.609 nan 8.370 nan 0.000 0.427 130 K N 0.669 121.093 120.400 0.040 0.000 2.326 130 K HA 0.336 4.656 4.320 -0.001 0.000 0.275 130 K C -2.158 174.475 176.600 0.056 0.000 1.018 130 K CA -1.161 55.150 56.287 0.040 0.000 0.962 130 K CB 0.539 33.057 32.500 0.031 0.000 0.953 130 K HN 0.104 nan 8.250 nan 0.000 0.475 131 P HA 0.098 nan 4.420 nan 0.000 0.274 131 P C -0.778 176.561 177.300 0.065 0.000 1.231 131 P CA -0.665 62.475 63.100 0.067 0.000 0.790 131 P CB 0.577 32.312 31.700 0.058 0.000 0.951 132 c N -0.514 118.134 118.600 0.079 0.000 3.108 132 c HA 0.976 5.546 4.570 -0.001 0.000 0.321 132 c C 0.810 174.938 174.090 0.063 0.000 1.357 132 c CA 0.221 56.593 56.329 0.070 0.000 1.562 132 c CB 0.791 43.355 42.510 0.088 0.000 2.003 132 c HN 0.964 nan 8.230 nan 0.000 0.460 133 G N 0.234 109.064 108.800 0.050 0.000 2.641 133 G HA2 0.182 4.142 3.960 -0.001 0.000 0.254 133 G HA3 0.182 4.142 3.960 -0.001 0.000 0.254 133 G C 0.830 175.747 174.900 0.028 0.000 1.315 133 G CA 1.569 46.692 45.100 0.039 0.000 0.907 133 G HN 2.223 nan 8.290 nan 0.000 0.572 134 K N -1.414 118.997 120.400 0.019 0.000 2.127 134 K HA -0.207 4.113 4.320 -0.001 0.000 0.212 134 K C 1.886 178.493 176.600 0.010 0.000 1.050 134 K CA 2.827 59.119 56.287 0.009 0.000 0.929 134 K CB -0.641 31.858 32.500 -0.002 0.000 0.715 134 K HN 0.707 nan 8.250 nan 0.000 0.457 135 D N -0.896 119.515 120.400 0.017 0.000 2.434 135 D HA 0.464 5.104 4.640 -0.001 0.000 0.232 135 D C -0.162 176.154 176.300 0.026 0.000 1.166 135 D CA 0.755 54.767 54.000 0.020 0.000 0.830 135 D CB 0.380 41.194 40.800 0.024 0.000 0.960 135 D HN 0.513 nan 8.370 nan 0.000 0.497 136 A N -0.901 121.934 122.820 0.024 0.000 3.318 136 A HA 0.526 4.845 4.320 -0.001 0.000 0.209 136 A C 1.223 178.819 177.584 0.019 0.000 1.102 136 A CA 0.002 52.053 52.037 0.024 0.000 1.128 136 A CB -0.275 18.744 19.000 0.032 0.000 1.310 136 A HN 0.104 nan 8.150 nan 0.000 0.726 137 G N -0.331 108.478 108.800 0.014 0.000 2.220 137 G HA2 0.113 4.073 3.960 -0.001 0.000 0.269 137 G HA3 0.113 4.073 3.960 -0.001 0.000 0.269 137 G C 1.751 176.657 174.900 0.011 0.000 0.977 137 G CA 1.233 46.339 45.100 0.010 0.000 0.634 137 G HN 2.606 nan 8.290 nan 0.000 0.539 138 G N -0.899 107.910 108.800 0.015 0.000 2.248 138 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.252 138 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.252 138 G C 0.052 174.963 174.900 0.017 0.000 1.085 138 G CA 0.970 46.080 45.100 0.016 0.000 0.845 138 G HN 1.074 nan 8.290 nan 0.000 0.494 139 R N 0.315 120.828 120.500 0.022 0.000 2.296 139 R HA 0.448 4.788 4.340 -0.001 0.000 0.323 139 R C 1.204 177.521 176.300 0.029 0.000 1.067 139 R CA 0.279 56.391 56.100 0.021 0.000 0.946 139 R CB 0.610 30.924 30.300 0.024 0.000 0.991 139 R HN 0.730 nan 8.270 nan 0.000 0.448 140 V N 2.444 122.372 119.914 0.023 0.000 3.170 140 V HA 0.356 4.475 4.120 -0.001 0.000 0.309 140 V C 0.311 176.422 176.094 0.028 0.000 1.071 140 V CA -0.911 61.406 62.300 0.028 0.000 1.063 140 V CB 1.238 33.071 31.823 0.017 0.000 1.123 140 V HN 0.768 nan 8.190 nan 0.000 0.464 141 c N 2.345 120.968 118.600 0.039 0.000 2.422 141 c HA 0.672 5.241 4.570 -0.001 0.000 0.364 141 c C 1.148 175.220 174.090 -0.030 0.000 1.251 141 c CA 0.281 56.636 56.329 0.044 0.000 2.441 141 c CB 0.651 43.229 42.510 0.113 0.000 2.393 141 c HN 1.194 nan 8.230 nan 0.000 0.606 142 T N -0.790 113.721 114.554 -0.071 0.000 2.874 142 T HA 0.341 4.691 4.350 -0.001 0.000 0.281 142 T C 0.228 174.623 174.700 -0.509 0.000 0.994 142 T CA -0.211 61.772 62.100 -0.195 0.000 1.015 142 T CB 0.231 69.002 68.868 -0.161 0.000 1.028 142 T HN 0.823 nan 8.240 nan 0.000 0.523 143 N N 0.333 118.756 118.700 -0.463 0.000 2.878 143 N HA -0.242 4.498 4.740 -0.001 0.000 0.247 143 N C 0.481 175.730 175.510 -0.435 0.000 1.021 143 N CA 0.941 53.619 53.050 -0.619 0.000 0.873 143 N CB -1.751 35.902 38.487 -1.390 0.000 1.128 143 N HN 0.977 nan 8.380 nan 0.000 0.571 144 N N -2.390 116.160 118.700 -0.249 0.000 2.753 144 N HA -0.241 4.499 4.740 -0.001 0.000 0.251 144 N C -0.838 174.683 175.510 0.019 0.000 1.097 144 N CA 1.064 54.063 53.050 -0.085 0.000 0.786 144 N CB -1.022 37.434 38.487 -0.051 0.000 1.137 144 N HN 0.475 nan 8.380 nan 0.000 0.566 145 Y N 0.219 120.501 120.300 -0.030 0.000 2.607 145 Y HA 0.078 4.628 4.550 0.000 0.000 0.348 145 Y C 1.549 177.432 175.900 -0.029 0.000 1.261 145 Y CA -0.757 57.311 58.100 -0.054 0.000 1.480 145 Y CB 0.159 38.570 38.460 -0.083 0.000 1.358 145 Y HN 0.114 nan 8.280 nan 0.000 0.630 146 c N 1.425 120.115 118.600 0.150 0.000 2.466 146 c HA 0.317 4.886 4.570 -0.001 0.000 0.379 146 c C 0.500 174.694 174.090 0.174 0.000 1.251 146 c CA -1.206 55.205 56.329 0.137 0.000 2.263 146 c CB 0.318 42.919 42.510 0.151 0.000 2.511 146 c HN 0.874 nan 8.230 nan 0.000 0.573 147 c N 4.643 123.354 118.600 0.185 0.000 2.239 147 c HA 0.536 5.105 4.570 -0.001 0.000 0.323 147 c C 0.967 175.193 174.090 0.227 0.000 1.205 147 c CA -0.376 56.073 56.329 0.200 0.000 1.584 147 c CB -1.496 41.091 42.510 0.129 0.000 2.201 147 c HN 1.085 nan 8.230 nan 0.000 0.475 148 S N 4.728 120.620 115.700 0.321 0.000 2.587 148 S HA 0.092 4.562 4.470 -0.001 0.000 0.260 148 S C 1.296 176.007 174.600 0.186 0.000 1.353 148 S CA 0.166 58.524 58.200 0.264 0.000 0.995 148 S CB 0.535 63.874 63.200 0.231 0.000 0.912 148 S HN 0.910 nan 8.310 nan 0.000 0.568 149 K N -0.433 120.020 120.400 0.089 0.000 2.281 149 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 149 K C 0.641 177.128 176.600 -0.189 0.000 1.046 149 K CA 1.441 57.641 56.287 -0.144 0.000 0.938 149 K CB -0.486 31.809 32.500 -0.342 0.000 0.737 149 K HN 0.769 nan 8.250 nan 0.000 0.458 150 W N 1.503 122.790 121.300 -0.023 0.000 3.405 150 W HA 0.347 5.006 4.660 -0.001 0.000 0.300 150 W C 0.601 177.126 176.519 0.010 0.000 1.286 150 W CA -0.028 57.307 57.345 -0.016 0.000 1.762 150 W CB -0.301 29.134 29.460 -0.042 0.000 1.087 150 W HN 0.276 nan 8.180 nan 0.000 0.703 151 G N 1.341 110.266 108.800 0.209 0.000 2.338 151 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.296 151 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.296 151 G C -0.072 174.933 174.900 0.177 0.000 1.040 151 G CA 0.387 45.581 45.100 0.157 0.000 1.004 151 G HN 0.161 nan 8.290 nan 0.000 0.509 152 S N -1.379 114.457 115.700 0.226 0.000 2.526 152 S HA 0.671 5.141 4.470 -0.001 0.000 0.293 152 S C 0.206 174.991 174.600 0.308 0.000 1.092 152 S CA -0.414 57.933 58.200 0.244 0.000 0.980 152 S CB 1.504 64.855 63.200 0.250 0.000 1.048 152 S HN 0.634 nan 8.310 nan 0.000 0.483 153 c N 2.661 121.373 118.600 0.187 0.000 2.341 153 c HA 1.000 5.570 4.570 -0.001 0.000 0.338 153 c C 0.955 174.857 174.090 -0.314 0.000 1.257 153 c CA -0.206 56.157 56.329 0.057 0.000 1.883 153 c CB 0.106 42.682 42.510 0.111 0.000 2.334 153 c HN 1.065 nan 8.230 nan 0.000 0.524 154 G N 1.733 110.142 108.800 -0.653 0.000 2.321 154 G HA2 0.551 4.511 3.960 -0.001 0.000 0.296 154 G HA3 0.551 4.511 3.960 -0.001 0.000 0.296 154 G C -2.012 172.328 174.900 -0.934 0.000 1.287 154 G CA -0.552 43.782 45.100 -1.277 0.000 0.846 154 G HN 0.607 nan 8.290 nan 0.000 0.508 155 I N 0.660 120.759 120.570 -0.785 0.000 2.478 155 I HA 0.724 4.894 4.170 -0.001 0.000 0.287 155 I C 0.383 176.444 176.117 -0.093 0.000 1.042 155 I CA -0.153 60.968 61.300 -0.298 0.000 1.067 155 I CB 1.964 39.857 38.000 -0.179 0.000 1.233 155 I HN 1.230 nan 8.210 nan 0.000 0.431 156 G N 5.994 114.851 108.800 0.096 0.000 2.316 156 G HA2 0.278 4.238 3.960 -0.001 0.000 0.296 156 G HA3 0.278 4.238 3.960 -0.001 0.000 0.296 156 G C -2.929 172.078 174.900 0.178 0.000 1.399 156 G CA -0.503 44.703 45.100 0.177 0.000 0.833 156 G HN 0.272 nan 8.290 nan 0.000 0.565 157 P HA 0.066 nan 4.420 nan 0.000 0.218 157 P C 1.850 179.202 177.300 0.087 0.000 1.152 157 P CA 1.568 64.719 63.100 0.084 0.000 0.826 157 P CB -0.022 31.710 31.700 0.053 0.000 0.790 158 G N -2.351 106.488 108.800 0.065 0.000 2.740 158 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.208 158 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.208 158 G C 0.522 175.331 174.900 -0.151 0.000 1.148 158 G CA 0.555 45.624 45.100 -0.051 0.000 0.795 158 G HN 0.275 nan 8.290 nan 0.000 0.526 159 Y N -2.689 117.649 120.300 0.064 0.000 2.844 159 Y HA 0.149 4.698 4.550 -0.001 0.000 0.256 159 Y C 2.203 178.142 175.900 0.066 0.000 1.134 159 Y CA -0.354 57.791 58.100 0.075 0.000 1.209 159 Y CB 0.168 38.653 38.460 0.041 0.000 1.418 159 Y HN 0.126 nan 8.280 nan 0.000 0.459 160 c N 1.030 119.769 118.600 0.231 0.000 2.626 160 c HA 0.409 4.978 4.570 -0.001 0.000 0.266 160 c C 1.956 176.105 174.090 0.099 0.000 1.317 160 c CA 0.238 56.651 56.329 0.141 0.000 1.716 160 c CB -1.545 41.032 42.510 0.111 0.000 1.819 160 c HN 0.590 nan 8.230 nan 0.000 0.578 161 G N 0.687 109.546 108.800 0.099 0.000 2.467 161 G HA2 0.409 4.369 3.960 -0.001 0.000 0.243 161 G HA3 0.409 4.369 3.960 -0.001 0.000 0.243 161 G C 0.243 175.173 174.900 0.050 0.000 1.521 161 G CA 0.362 45.501 45.100 0.065 0.000 1.055 161 G HN 0.576 nan 8.290 nan 0.000 0.553 162 A N -1.393 121.448 122.820 0.035 0.000 2.491 162 A HA 0.525 4.845 4.320 -0.001 0.000 0.261 162 A C 1.279 178.865 177.584 0.004 0.000 1.101 162 A CA 1.006 53.052 52.037 0.016 0.000 0.772 162 A CB -0.677 18.328 19.000 0.008 0.000 1.043 162 A HN 2.466 nan 8.150 nan 0.000 0.501 163 G N 0.877 109.672 108.800 -0.007 0.000 2.171 163 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.238 163 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.238 163 G C 0.299 175.199 174.900 -0.000 0.000 1.039 163 G CA 0.102 45.183 45.100 -0.031 0.000 0.759 163 G HN 1.818 nan 8.290 nan 0.000 0.501 164 c N 0.530 119.149 118.600 0.030 0.000 2.394 164 c HA 0.598 5.167 4.570 -0.001 0.000 0.362 164 c C 1.901 176.019 174.090 0.048 0.000 1.268 164 c CA 0.053 56.421 56.329 0.064 0.000 1.828 164 c CB 0.336 42.895 42.510 0.083 0.000 2.442 164 c HN 0.645 nan 8.230 nan 0.000 0.549 165 Q N 2.969 122.803 119.800 0.057 0.000 2.083 165 Q HA 0.069 4.408 4.340 -0.001 0.000 0.198 165 Q C 0.746 176.771 176.000 0.041 0.000 0.969 165 Q CA 1.301 57.129 55.803 0.041 0.000 0.838 165 Q CB 0.091 28.855 28.738 0.044 0.000 0.900 165 Q HN 0.943 nan 8.270 nan 0.000 0.436 166 S N -2.473 113.260 115.700 0.055 0.000 2.595 166 S HA 0.673 5.143 4.470 -0.001 0.000 0.270 166 S C -0.221 174.417 174.600 0.063 0.000 1.145 166 S CA -0.507 57.722 58.200 0.048 0.000 0.825 166 S CB 1.723 64.947 63.200 0.040 0.000 1.107 166 S HN 0.498 nan 8.310 nan 0.000 0.461 167 G N 0.160 108.990 108.800 0.050 0.000 2.378 167 G HA2 0.359 4.319 3.960 -0.001 0.000 0.198 167 G HA3 0.359 4.319 3.960 -0.001 0.000 0.198 167 G C 0.207 175.137 174.900 0.051 0.000 1.223 167 G CA -0.040 45.093 45.100 0.055 0.000 1.088 167 G HN 1.978 nan 8.290 nan 0.000 0.530 168 G N -0.016 108.822 108.800 0.062 0.000 3.213 168 G HA2 0.456 4.416 3.960 -0.001 0.000 0.263 168 G HA3 0.456 4.416 3.960 -0.001 0.000 0.263 168 G C 0.509 175.444 174.900 0.059 0.000 0.829 168 G CA 0.697 45.830 45.100 0.054 0.000 1.983 168 G HN 1.086 nan 8.290 nan 0.000 0.616 169 c N 1.486 120.119 118.600 0.054 0.000 2.527 169 c HA 0.178 4.747 4.570 -0.001 0.000 0.396 169 c C 0.390 174.506 174.090 0.043 0.000 1.289 169 c CA -1.296 55.066 56.329 0.056 0.000 2.047 169 c CB 0.396 42.937 42.510 0.051 0.000 2.568 169 c HN 0.590 nan 8.230 nan 0.000 0.573 170 D N 2.068 122.495 120.400 0.045 0.000 2.586 170 D HA 0.399 5.038 4.640 -0.001 0.000 0.234 170 D C 0.757 177.074 176.300 0.027 0.000 1.132 170 D CA 2.182 56.203 54.000 0.035 0.000 0.860 170 D CB 0.114 40.935 40.800 0.036 0.000 1.159 170 D HN 1.131 nan 8.370 nan 0.000 0.490 171 G N 0.000 108.813 108.800 0.022 0.000 5.446 171 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 171 G CA 0.000 45.110 45.100 0.017 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925