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 2cwg_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 0.000 176.230 176.300 -0.116 0.000 0.893 2 R CA 0.000 55.982 56.100 -0.197 0.000 0.921 2 R CB 0.000 30.151 30.300 -0.248 0.000 0.687 3 c N -0.878 117.652 118.600 -0.118 0.000 2.771 3 c HA 0.966 5.514 4.570 -0.037 0.000 0.333 3 c C 1.149 175.205 174.090 -0.057 0.000 1.267 3 c CA 0.427 56.719 56.329 -0.061 0.000 1.721 3 c CB 0.841 43.335 42.510 -0.028 0.000 2.222 3 c HN 1.191 nan 8.230 nan 0.000 0.485 4 G N 0.612 109.391 108.800 -0.035 0.000 2.564 4 G HA2 -0.305 3.633 3.960 -0.037 0.000 0.273 4 G HA3 -0.305 3.633 3.960 -0.037 0.000 0.273 4 G C 0.647 175.526 174.900 -0.034 0.000 1.242 4 G CA 0.958 46.039 45.100 -0.032 0.000 0.951 4 G HN 1.264 nan 8.290 nan 0.000 0.564 5 E N -0.380 119.801 120.200 -0.033 0.000 2.110 5 E HA -0.176 4.152 4.350 -0.037 0.000 0.193 5 E C 2.494 179.076 176.600 -0.030 0.000 0.988 5 E CA 1.925 58.309 56.400 -0.027 0.000 0.804 5 E CB -0.122 29.564 29.700 -0.024 0.000 0.745 5 E HN 0.530 nan 8.360 nan 0.000 0.458 6 Q N -0.946 118.828 119.800 -0.043 0.000 2.436 6 Q HA 0.057 4.374 4.340 -0.037 0.000 0.209 6 Q C 0.979 176.942 176.000 -0.062 0.000 0.965 6 Q CA 1.139 56.910 55.803 -0.052 0.000 0.910 6 Q CB 0.605 29.300 28.738 -0.072 0.000 0.980 6 Q HN 0.232 nan 8.270 nan 0.000 0.491 7 G N -1.062 107.702 108.800 -0.058 0.000 4.637 7 G HA2 0.308 4.246 3.960 -0.037 0.000 0.294 7 G HA3 0.308 4.246 3.960 -0.037 0.000 0.294 7 G C -0.479 174.403 174.900 -0.031 0.000 1.215 7 G CA -0.352 44.717 45.100 -0.051 0.000 0.943 7 G HN 0.018 nan 8.290 nan 0.000 0.572 8 S N 1.061 116.747 115.700 -0.023 0.000 3.581 8 S HA -0.237 4.211 4.470 -0.037 0.000 0.354 8 S C 1.067 175.659 174.600 -0.013 0.000 1.059 8 S CA 0.728 58.919 58.200 -0.014 0.000 1.060 8 S CB -1.441 61.754 63.200 -0.008 0.000 0.908 8 S HN 0.880 nan 8.310 nan 0.000 0.475 9 N N -2.633 116.057 118.700 -0.017 0.000 2.800 9 N HA -0.188 4.529 4.740 -0.037 0.000 0.250 9 N C -0.012 175.491 175.510 -0.012 0.000 1.078 9 N CA 1.463 54.504 53.050 -0.015 0.000 0.804 9 N CB -1.313 37.168 38.487 -0.010 0.000 1.135 9 N HN 0.687 nan 8.380 nan 0.000 0.565 10 M N 1.135 120.727 119.600 -0.014 0.000 2.252 10 M HA 0.062 4.520 4.480 -0.037 0.000 0.333 10 M C 0.526 176.820 176.300 -0.010 0.000 1.111 10 M CA 1.060 56.353 55.300 -0.012 0.000 1.140 10 M CB 0.488 33.078 32.600 -0.016 0.000 1.538 10 M HN 0.011 nan 8.290 nan 0.000 0.448 11 E N 1.724 121.922 120.200 -0.003 0.000 2.207 11 E HA 0.370 4.698 4.350 -0.037 0.000 0.270 11 E C -1.142 175.462 176.600 0.005 0.000 0.927 11 E CA -0.941 55.460 56.400 0.002 0.000 0.799 11 E CB 1.408 31.112 29.700 0.007 0.000 1.172 11 E HN 0.639 nan 8.360 nan 0.000 0.404 12 c N 3.248 121.854 118.600 0.009 0.000 2.604 12 c HA 0.324 4.871 4.570 -0.037 0.000 0.396 12 c C -1.809 172.287 174.090 0.010 0.000 1.282 12 c CA -1.161 55.174 56.329 0.009 0.000 2.292 12 c CB -0.498 42.017 42.510 0.009 0.000 2.633 12 c HN 0.577 nan 8.230 nan 0.000 0.620 13 P HA 0.173 nan 4.420 nan 0.000 0.275 13 P C -0.493 176.811 177.300 0.006 0.000 1.227 13 P CA 0.218 63.322 63.100 0.006 0.000 0.781 13 P CB 0.166 31.867 31.700 0.002 0.000 0.906 14 N N 1.620 120.326 118.700 0.011 0.000 2.754 14 N HA -0.202 4.516 4.740 -0.037 0.000 0.248 14 N C -0.231 175.293 175.510 0.023 0.000 1.093 14 N CA 0.567 53.624 53.050 0.010 0.000 0.699 14 N CB -1.739 36.748 38.487 -0.001 0.000 1.016 14 N HN 0.504 nan 8.380 nan 0.000 0.552 15 N N -2.741 115.983 118.700 0.040 0.000 2.800 15 N HA -0.182 4.536 4.740 -0.037 0.000 0.250 15 N C -0.537 174.995 175.510 0.036 0.000 1.078 15 N CA 0.744 53.830 53.050 0.059 0.000 0.804 15 N CB -0.750 37.794 38.487 0.096 0.000 1.135 15 N HN 0.277 nan 8.380 nan 0.000 0.565 16 L N 0.915 122.145 121.223 0.011 0.000 2.483 16 L HA 0.030 4.348 4.340 -0.037 0.000 0.275 16 L C 1.011 177.881 176.870 -0.000 0.000 1.220 16 L CA -0.168 54.662 54.840 -0.017 0.000 0.833 16 L CB 0.140 42.170 42.059 -0.048 0.000 1.102 16 L HN 0.229 nan 8.230 nan 0.000 0.490 17 c N 2.052 120.648 118.600 -0.007 0.000 2.514 17 c HA 0.214 4.762 4.570 -0.037 0.000 0.392 17 c C 0.653 174.794 174.090 0.085 0.000 1.294 17 c CA -1.136 55.210 56.329 0.027 0.000 1.957 17 c CB 0.127 42.651 42.510 0.022 0.000 2.541 17 c HN 0.840 nan 8.230 nan 0.000 0.569 18 c N 5.784 124.424 118.600 0.066 0.000 2.281 18 c HA 0.495 5.043 4.570 -0.037 0.000 0.336 18 c C 1.142 175.281 174.090 0.082 0.000 1.217 18 c CA -0.246 56.134 56.329 0.085 0.000 1.730 18 c CB -1.544 40.982 42.510 0.027 0.000 2.338 18 c HN 1.091 nan 8.230 nan 0.000 0.521 19 S N 4.664 120.464 115.700 0.167 0.000 2.612 19 S HA 0.045 4.492 4.470 -0.037 0.000 0.253 19 S C 1.062 175.612 174.600 -0.084 0.000 1.346 19 S CA 0.136 58.339 58.200 0.005 0.000 0.976 19 S CB 0.395 63.552 63.200 -0.071 0.000 0.949 19 S HN 0.874 nan 8.310 nan 0.000 0.584 20 Q N -0.416 119.236 119.800 -0.247 0.000 2.135 20 Q HA -0.133 4.185 4.340 -0.037 0.000 0.204 20 Q C 1.348 177.182 176.000 -0.276 0.000 0.981 20 Q CA 1.912 57.508 55.803 -0.345 0.000 0.856 20 Q CB -0.402 27.944 28.738 -0.654 0.000 0.902 20 Q HN 0.899 nan 8.270 nan 0.000 0.425 21 Y N -1.055 119.253 120.300 0.014 0.000 2.578 21 Y HA 0.181 4.709 4.550 -0.037 0.000 0.297 21 Y C 1.383 177.297 175.900 0.023 0.000 1.176 21 Y CA 0.538 58.684 58.100 0.078 0.000 1.315 21 Y CB 0.017 38.581 38.460 0.174 0.000 1.031 21 Y HN 0.161 nan 8.280 nan 0.000 0.524 22 G N -0.729 108.100 108.800 0.048 0.000 2.171 22 G HA2 -0.290 3.648 3.960 -0.037 0.000 0.238 22 G HA3 -0.290 3.648 3.960 -0.037 0.000 0.238 22 G C -0.694 173.991 174.900 -0.359 0.000 1.039 22 G CA -0.393 44.620 45.100 -0.145 0.000 0.759 22 G HN 0.352 nan 8.290 nan 0.000 0.501 23 Y N -1.089 119.296 120.300 0.143 0.000 2.425 23 Y HA 0.577 5.105 4.550 -0.036 0.000 0.344 23 Y C 0.851 176.925 175.900 0.290 0.000 0.969 23 Y CA -1.187 57.034 58.100 0.201 0.000 1.052 23 Y CB 1.493 40.106 38.460 0.256 0.000 1.215 23 Y HN 0.266 nan 8.280 nan 0.000 0.451 24 c N 2.478 121.256 118.600 0.296 0.000 2.514 24 c HA 0.868 5.415 4.570 -0.037 0.000 0.392 24 c C 0.916 174.887 174.090 -0.199 0.000 1.294 24 c CA 0.082 56.472 56.329 0.102 0.000 1.957 24 c CB -0.450 42.080 42.510 0.033 0.000 2.541 24 c HN 1.043 nan 8.230 nan 0.000 0.569 25 G N 2.569 111.050 108.800 -0.531 0.000 2.490 25 G HA2 0.616 4.553 3.960 -0.037 0.000 0.308 25 G HA3 0.616 4.553 3.960 -0.037 0.000 0.308 25 G C -1.841 172.639 174.900 -0.699 0.000 1.286 25 G CA -0.443 43.932 45.100 -1.208 0.000 0.825 25 G HN 0.563 nan 8.290 nan 0.000 0.479 26 M N -0.261 118.992 119.600 -0.577 0.000 2.484 26 M HA 0.762 5.220 4.480 -0.037 0.000 0.289 26 M C -0.021 176.301 176.300 0.037 0.000 1.206 26 M CA 0.794 56.014 55.300 -0.132 0.000 0.892 26 M CB 1.662 34.220 32.600 -0.070 0.000 1.712 26 M HN 2.608 nan 8.290 nan 0.000 0.462 27 G N 1.779 110.654 108.800 0.125 0.000 2.525 27 G HA2 0.157 4.095 3.960 -0.037 0.000 0.685 27 G HA3 0.157 4.095 3.960 -0.037 0.000 0.685 27 G C 0.268 175.134 174.900 -0.057 0.000 1.290 27 G CA -0.138 45.078 45.100 0.193 0.000 0.915 27 G HN 1.482 nan 8.290 nan 0.000 0.548 28 G N -0.537 108.202 108.800 -0.103 0.000 2.505 28 G HA2 -0.185 3.752 3.960 -0.037 0.000 0.220 28 G HA3 -0.185 3.752 3.960 -0.037 0.000 0.220 28 G C 1.267 175.960 174.900 -0.344 0.000 1.145 28 G CA 2.059 46.875 45.100 -0.472 0.000 0.761 28 G HN 0.795 nan 8.290 nan 0.000 0.571 29 D N -0.591 119.723 120.400 -0.144 0.000 2.221 29 D HA -0.067 4.551 4.640 -0.037 0.000 0.204 29 D C 1.836 177.899 176.300 -0.396 0.000 0.982 29 D CA 0.921 54.773 54.000 -0.246 0.000 0.857 29 D CB -0.129 40.507 40.800 -0.274 0.000 0.934 29 D HN 0.549 nan 8.370 nan 0.000 0.475 30 Y N -1.163 119.016 120.300 -0.202 0.000 2.500 30 Y HA 0.135 4.663 4.550 -0.037 0.000 0.284 30 Y C 2.255 177.990 175.900 -0.275 0.000 1.118 30 Y CA 0.185 58.182 58.100 -0.171 0.000 1.241 30 Y CB 0.138 38.540 38.460 -0.097 0.000 1.171 30 Y HN -0.022 nan 8.280 nan 0.000 0.540 31 c N -0.385 118.010 118.600 -0.341 0.000 2.912 31 c HA 0.437 4.985 4.570 -0.037 0.000 0.274 31 c C 1.979 175.608 174.090 -0.769 0.000 1.248 31 c CA 0.106 56.092 56.329 -0.572 0.000 1.694 31 c CB -1.099 40.911 42.510 -0.834 0.000 2.024 31 c HN 0.569 nan 8.230 nan 0.000 0.605 32 G N 0.261 108.584 108.800 -0.795 0.000 2.873 32 G HA2 0.212 4.150 3.960 -0.037 0.000 0.170 32 G HA3 0.212 4.150 3.960 -0.037 0.000 0.170 32 G C -0.139 174.637 174.900 -0.207 0.000 1.608 32 G CA -0.143 44.656 45.100 -0.502 0.000 1.084 32 G HN 0.138 nan 8.290 nan 0.000 0.563 33 K N 0.969 121.295 120.400 -0.124 0.000 2.440 33 K HA 0.196 4.494 4.320 -0.037 0.000 0.275 33 K C 1.176 177.698 176.600 -0.130 0.000 1.082 33 K CA 0.923 57.157 56.287 -0.087 0.000 1.135 33 K CB -0.059 32.391 32.500 -0.083 0.000 0.864 33 K HN 1.206 nan 8.250 nan 0.000 0.479 34 G N 2.668 111.408 108.800 -0.100 0.000 2.179 34 G HA2 -0.316 3.622 3.960 -0.037 0.000 0.260 34 G HA3 -0.316 3.622 3.960 -0.037 0.000 0.260 34 G C 0.588 175.416 174.900 -0.120 0.000 0.977 34 G CA 0.124 45.151 45.100 -0.122 0.000 0.641 34 G HN 0.771 nan 8.290 nan 0.000 0.533 35 c N 1.088 119.621 118.600 -0.111 0.000 2.465 35 c HA 0.359 4.907 4.570 -0.037 0.000 0.402 35 c C 2.048 176.106 174.090 -0.053 0.000 1.448 35 c CA 1.233 57.510 56.329 -0.086 0.000 1.589 35 c CB 0.010 42.467 42.510 -0.089 0.000 2.535 35 c HN 0.651 nan 8.230 nan 0.000 0.600 36 Q N 3.552 123.328 119.800 -0.040 0.000 2.297 36 Q HA 0.146 4.464 4.340 -0.037 0.000 0.203 36 Q C 0.553 176.541 176.000 -0.020 0.000 0.931 36 Q CA 0.814 56.599 55.803 -0.031 0.000 0.885 36 Q CB 0.105 28.823 28.738 -0.033 0.000 0.991 36 Q HN 0.961 nan 8.270 nan 0.000 0.498 37 N N -1.582 117.111 118.700 -0.011 0.000 3.116 37 N HA 0.442 5.160 4.740 -0.037 0.000 0.244 37 N C -0.162 175.350 175.510 0.004 0.000 1.485 37 N CA -0.119 52.927 53.050 -0.007 0.000 0.884 37 N CB 1.569 40.051 38.487 -0.007 0.000 1.415 37 N HN 0.117 nan 8.380 nan 0.000 0.524 38 G N -0.098 108.707 108.800 0.007 0.000 2.508 38 G HA2 0.076 4.013 3.960 -0.037 0.000 0.220 38 G HA3 0.076 4.013 3.960 -0.037 0.000 0.220 38 G C -0.249 174.669 174.900 0.030 0.000 1.287 38 G CA 0.030 45.144 45.100 0.024 0.000 0.916 38 G HN 1.301 nan 8.290 nan 0.000 0.574 39 A N -0.429 122.424 122.820 0.054 0.000 3.074 39 A HA 0.493 4.791 4.320 -0.037 0.000 0.251 39 A C 1.066 178.720 177.584 0.117 0.000 1.695 39 A CA 0.817 52.908 52.037 0.089 0.000 1.343 39 A CB -1.276 17.796 19.000 0.120 0.000 1.078 39 A HN 1.544 nan 8.150 nan 0.000 0.644 40 c N 0.520 119.163 118.600 0.072 0.000 2.634 40 c HA -0.026 4.522 4.570 -0.037 0.000 0.417 40 c C 1.472 175.697 174.090 0.226 0.000 1.334 40 c CA -0.237 56.130 56.329 0.064 0.000 1.829 40 c CB -0.849 41.682 42.510 0.035 0.000 2.665 40 c HN 0.852 nan 8.230 nan 0.000 0.614 41 W N 1.565 122.882 121.300 0.029 0.000 2.350 41 W HA -0.018 4.619 4.660 -0.037 0.000 0.289 41 W C 1.242 177.779 176.519 0.029 0.000 1.215 41 W CA 0.788 58.150 57.345 0.027 0.000 1.236 41 W CB -1.312 28.165 29.460 0.029 0.000 1.130 41 W HN 0.520 nan 8.180 nan 0.000 0.541 42 T N 1.089 115.793 114.554 0.251 0.000 2.749 42 T HA 0.317 4.645 4.350 -0.037 0.000 0.287 42 T C 0.169 174.958 174.700 0.147 0.000 0.970 42 T CA -0.416 61.788 62.100 0.173 0.000 0.980 42 T CB 1.489 70.441 68.868 0.140 0.000 0.924 42 T HN -0.306 nan 8.240 nan 0.000 0.456 43 S N 4.234 120.036 115.700 0.171 0.000 2.549 43 S HA 0.132 4.579 4.470 -0.037 0.000 0.283 43 S C 0.803 175.491 174.600 0.146 0.000 1.320 43 S CA -0.576 57.721 58.200 0.161 0.000 1.058 43 S CB 0.342 63.687 63.200 0.242 0.000 0.882 43 S HN 0.444 nan 8.310 nan 0.000 0.498 44 K N 2.415 122.853 120.400 0.064 0.000 2.180 44 K HA 0.264 4.562 4.320 -0.037 0.000 0.251 44 K C 0.351 176.945 176.600 -0.009 0.000 1.014 44 K CA -0.522 55.778 56.287 0.020 0.000 0.913 44 K CB 0.351 32.845 32.500 -0.010 0.000 1.008 44 K HN 0.433 nan 8.250 nan 0.000 0.490 45 R N 0.145 120.605 120.500 -0.067 0.000 2.549 45 R HA 0.418 4.736 4.340 -0.037 0.000 0.267 45 R C 0.286 176.523 176.300 -0.103 0.000 1.045 45 R CA -0.382 55.623 56.100 -0.159 0.000 1.115 45 R CB 0.587 30.770 30.300 -0.194 0.000 1.121 45 R HN 0.997 nan 8.270 nan 0.000 0.543 46 c N -3.302 115.230 118.600 -0.113 0.000 3.284 46 c HA 0.815 5.362 4.570 -0.037 0.000 0.348 46 c C 0.700 174.758 174.090 -0.054 0.000 1.448 46 c CA -0.169 56.123 56.329 -0.062 0.000 1.223 46 c CB 0.762 43.249 42.510 -0.039 0.000 1.588 46 c HN 1.061 nan 8.230 nan 0.000 0.451 47 G N 1.273 110.052 108.800 -0.035 0.000 2.569 47 G HA2 -0.112 3.826 3.960 -0.037 0.000 0.259 47 G HA3 -0.112 3.826 3.960 -0.037 0.000 0.259 47 G C 0.837 175.720 174.900 -0.028 0.000 1.263 47 G CA 0.869 45.953 45.100 -0.026 0.000 0.928 47 G HN 1.950 nan 8.290 nan 0.000 0.572 48 S N -0.283 115.404 115.700 -0.022 0.000 2.368 48 S HA -0.237 4.211 4.470 -0.037 0.000 0.226 48 S C 2.339 176.925 174.600 -0.024 0.000 1.044 48 S CA 2.540 60.728 58.200 -0.019 0.000 1.062 48 S CB -0.457 62.736 63.200 -0.011 0.000 0.931 48 S HN 0.680 nan 8.310 nan 0.000 0.440 49 Q N 0.628 120.410 119.800 -0.031 0.000 2.268 49 Q HA -0.017 4.301 4.340 -0.037 0.000 0.210 49 Q C 1.478 177.444 176.000 -0.056 0.000 0.988 49 Q CA 1.487 57.264 55.803 -0.044 0.000 0.883 49 Q CB -0.253 28.445 28.738 -0.068 0.000 0.911 49 Q HN 0.603 nan 8.270 nan 0.000 0.430 50 A N -1.045 121.741 122.820 -0.057 0.000 2.637 50 A HA 0.540 4.838 4.320 -0.037 0.000 0.293 50 A C 0.852 178.414 177.584 -0.036 0.000 1.216 50 A CA 0.120 52.125 52.037 -0.053 0.000 0.956 50 A CB -0.267 18.692 19.000 -0.067 0.000 1.174 50 A HN 0.271 nan 8.150 nan 0.000 0.525 51 G N -0.616 108.166 108.800 -0.029 0.000 2.366 51 G HA2 0.154 4.092 3.960 -0.037 0.000 0.299 51 G HA3 0.154 4.092 3.960 -0.037 0.000 0.299 51 G C 1.383 176.270 174.900 -0.021 0.000 1.020 51 G CA 0.905 45.992 45.100 -0.022 0.000 1.026 51 G HN 2.193 nan 8.290 nan 0.000 0.512 52 G N -2.357 106.429 108.800 -0.023 0.000 2.141 52 G HA2 0.220 4.158 3.960 -0.037 0.000 0.231 52 G HA3 0.220 4.158 3.960 -0.037 0.000 0.231 52 G C 0.679 175.566 174.900 -0.022 0.000 0.984 52 G CA 0.999 46.087 45.100 -0.020 0.000 0.660 52 G HN 2.311 nan 8.290 nan 0.000 0.525 53 A N 0.180 122.984 122.820 -0.027 0.000 2.409 53 A HA 0.716 5.014 4.320 -0.037 0.000 0.262 53 A C 0.801 178.369 177.584 -0.028 0.000 1.113 53 A CA 1.090 53.111 52.037 -0.027 0.000 0.790 53 A CB 0.557 19.539 19.000 -0.030 0.000 1.046 53 A HN 0.984 nan 8.150 nan 0.000 0.496 54 T N 1.326 115.865 114.554 -0.024 0.000 2.860 54 T HA 0.299 4.627 4.350 -0.037 0.000 0.299 54 T C 0.256 174.937 174.700 -0.033 0.000 1.045 54 T CA -0.073 62.013 62.100 -0.024 0.000 1.071 54 T CB -0.135 68.722 68.868 -0.018 0.000 0.985 54 T HN 0.737 nan 8.240 nan 0.000 0.537 55 c N 2.976 121.551 118.600 -0.042 0.000 2.398 55 c HA 0.637 5.184 4.570 -0.037 0.000 0.364 55 c C 1.281 175.338 174.090 -0.055 0.000 1.219 55 c CA -0.815 55.477 56.329 -0.062 0.000 2.312 55 c CB 0.572 43.021 42.510 -0.102 0.000 2.428 55 c HN 1.045 nan 8.230 nan 0.000 0.564 56 T N -0.267 114.253 114.554 -0.056 0.000 2.816 56 T HA 0.279 4.607 4.350 -0.037 0.000 0.282 56 T C 0.269 174.941 174.700 -0.046 0.000 0.993 56 T CA -0.304 61.773 62.100 -0.038 0.000 0.994 56 T CB 0.039 68.891 68.868 -0.027 0.000 1.025 56 T HN 0.787 nan 8.240 nan 0.000 0.529 57 N N 1.020 119.714 118.700 -0.010 0.000 2.708 57 N HA -0.222 4.496 4.740 -0.037 0.000 0.249 57 N C -0.074 175.472 175.510 0.061 0.000 1.097 57 N CA 0.790 53.857 53.050 0.029 0.000 0.710 57 N CB -1.879 36.636 38.487 0.046 0.000 1.032 57 N HN 0.743 nan 8.380 nan 0.000 0.551 58 N N -1.737 116.982 118.700 0.031 0.000 2.714 58 N HA -0.213 4.505 4.740 -0.037 0.000 0.250 58 N C -0.657 174.869 175.510 0.026 0.000 1.117 58 N CA 1.210 54.299 53.050 0.065 0.000 0.719 58 N CB -0.783 37.774 38.487 0.117 0.000 1.081 58 N HN 0.689 nan 8.380 nan 0.000 0.557 59 Q N -0.280 119.378 119.800 -0.236 0.000 2.421 59 Q HA 0.214 4.532 4.340 -0.037 0.000 0.255 59 Q C 0.224 176.023 176.000 -0.335 0.000 1.013 59 Q CA 0.164 55.551 55.803 -0.694 0.000 0.895 59 Q CB 0.854 29.219 28.738 -0.621 0.000 1.271 59 Q HN 0.280 nan 8.270 nan 0.000 0.460 60 c N 1.288 119.684 118.600 -0.341 0.000 2.536 60 c HA 0.250 4.798 4.570 -0.037 0.000 0.396 60 c C 0.507 174.602 174.090 0.007 0.000 1.279 60 c CA -0.974 55.324 56.329 -0.052 0.000 2.148 60 c CB 0.023 42.594 42.510 0.101 0.000 2.584 60 c HN 0.784 nan 8.230 nan 0.000 0.579 61 c N 4.993 123.622 118.600 0.048 0.000 2.281 61 c HA 0.611 5.158 4.570 -0.037 0.000 0.325 61 c C 0.913 175.065 174.090 0.103 0.000 1.282 61 c CA -0.308 56.069 56.329 0.080 0.000 1.640 61 c CB -0.887 41.636 42.510 0.022 0.000 2.288 61 c HN 1.088 nan 8.230 nan 0.000 0.507 62 S N 4.543 120.350 115.700 0.177 0.000 2.626 62 S HA 0.108 4.555 4.470 -0.037 0.000 0.257 62 S C 1.143 175.699 174.600 -0.072 0.000 1.288 62 S CA 0.143 58.359 58.200 0.026 0.000 0.980 62 S CB 0.513 63.664 63.200 -0.081 0.000 0.975 62 S HN 0.918 nan 8.310 nan 0.000 0.577 63 Q N -0.513 119.131 119.800 -0.259 0.000 2.364 63 Q HA -0.102 4.216 4.340 -0.037 0.000 0.207 63 Q C 0.402 176.176 176.000 -0.377 0.000 0.970 63 Q CA 1.304 56.892 55.803 -0.359 0.000 0.888 63 Q CB -0.491 27.950 28.738 -0.494 0.000 0.951 63 Q HN 0.849 nan 8.270 nan 0.000 0.469 64 Y N 0.206 120.551 120.300 0.075 0.000 2.458 64 Y HA 0.384 4.912 4.550 -0.036 0.000 0.256 64 Y C 1.230 177.193 175.900 0.105 0.000 1.159 64 Y CA -0.267 57.916 58.100 0.139 0.000 1.261 64 Y CB 0.774 39.380 38.460 0.244 0.000 1.119 64 Y HN 0.261 nan 8.280 nan 0.000 0.524 65 G N -0.081 108.795 108.800 0.127 0.000 2.248 65 G HA2 -0.290 3.648 3.960 -0.037 0.000 0.263 65 G HA3 -0.290 3.648 3.960 -0.037 0.000 0.263 65 G C -0.720 174.056 174.900 -0.205 0.000 1.082 65 G CA -0.352 44.721 45.100 -0.046 0.000 0.863 65 G HN 0.307 nan 8.290 nan 0.000 0.495 66 Y N -1.326 119.071 120.300 0.163 0.000 2.485 66 Y HA 0.621 5.149 4.550 -0.036 0.000 0.345 66 Y C 0.929 176.968 175.900 0.233 0.000 0.998 66 Y CA -1.167 57.059 58.100 0.211 0.000 1.059 66 Y CB 1.544 40.181 38.460 0.294 0.000 1.234 66 Y HN 0.277 nan 8.280 nan 0.000 0.461 67 c N 2.050 120.770 118.600 0.200 0.000 2.388 67 c HA 0.899 5.447 4.570 -0.037 0.000 0.362 67 c C 0.866 174.714 174.090 -0.404 0.000 1.266 67 c CA 0.121 56.418 56.329 -0.054 0.000 2.028 67 c CB -0.183 42.265 42.510 -0.103 0.000 2.440 67 c HN 1.054 nan 8.230 nan 0.000 0.547 68 G N 1.527 109.897 108.800 -0.716 0.000 2.364 68 G HA2 0.584 4.522 3.960 -0.037 0.000 0.286 68 G HA3 0.584 4.522 3.960 -0.037 0.000 0.286 68 G C -1.893 172.468 174.900 -0.898 0.000 1.241 68 G CA -0.275 44.156 45.100 -1.116 0.000 0.887 68 G HN 0.382 nan 8.290 nan 0.000 0.484 69 F N -0.236 119.482 119.950 -0.386 0.000 2.643 69 F HA 0.831 5.336 4.527 -0.037 0.000 0.314 69 F C 0.691 176.570 175.800 0.130 0.000 1.096 69 F CA 0.290 58.268 58.000 -0.037 0.000 0.953 69 F CB 2.073 41.049 39.000 -0.039 0.000 1.345 69 F HN 1.760 nan 8.300 nan 0.000 0.468 70 G N 0.266 109.294 108.800 0.379 0.000 2.462 70 G HA2 0.391 4.329 3.960 -0.037 0.000 0.685 70 G HA3 0.391 4.329 3.960 -0.037 0.000 0.685 70 G C 0.308 175.343 174.900 0.226 0.000 1.295 70 G CA -0.126 45.131 45.100 0.260 0.000 0.941 70 G HN 1.236 nan 8.290 nan 0.000 0.554 71 A N -0.678 122.225 122.820 0.139 0.000 1.908 71 A HA 0.043 4.340 4.320 -0.037 0.000 0.218 71 A C 2.065 179.680 177.584 0.051 0.000 1.181 71 A CA 2.611 54.698 52.037 0.084 0.000 0.627 71 A CB -0.579 18.450 19.000 0.048 0.000 0.818 71 A HN 0.947 nan 8.150 nan 0.000 0.445 72 E N -1.203 119.009 120.200 0.021 0.000 2.209 72 E HA -0.172 4.155 4.350 -0.037 0.000 0.196 72 E C 1.448 177.838 176.600 -0.350 0.000 0.993 72 E CA 1.695 57.986 56.400 -0.183 0.000 0.819 72 E CB -0.356 29.179 29.700 -0.275 0.000 0.745 72 E HN 0.866 nan 8.360 nan 0.000 0.477 73 Y N -2.060 118.269 120.300 0.048 0.000 2.422 73 Y HA 0.090 4.617 4.550 -0.038 0.000 0.291 73 Y C 2.106 178.025 175.900 0.031 0.000 1.144 73 Y CA 0.336 58.458 58.100 0.036 0.000 1.208 73 Y CB -0.100 38.381 38.460 0.034 0.000 1.195 73 Y HN 0.019 nan 8.280 nan 0.000 0.535 74 c N 0.100 118.831 118.600 0.219 0.000 2.594 74 c HA 0.335 4.883 4.570 -0.037 0.000 0.265 74 c C 1.938 176.079 174.090 0.085 0.000 1.351 74 c CA 0.270 56.690 56.329 0.152 0.000 1.744 74 c CB -1.435 41.190 42.510 0.191 0.000 1.890 74 c HN 0.581 nan 8.230 nan 0.000 0.551 75 G N 0.283 109.118 108.800 0.057 0.000 2.783 75 G HA2 0.471 4.409 3.960 -0.037 0.000 0.182 75 G HA3 0.471 4.409 3.960 -0.037 0.000 0.182 75 G C 0.123 175.023 174.900 -0.000 0.000 1.516 75 G CA 0.350 45.465 45.100 0.026 0.000 1.079 75 G HN 0.531 nan 8.290 nan 0.000 0.573 76 A N -1.328 121.483 122.820 -0.015 0.000 2.561 76 A HA 0.463 4.761 4.320 -0.037 0.000 0.251 76 A C 1.550 179.096 177.584 -0.062 0.000 1.062 76 A CA 1.472 53.491 52.037 -0.029 0.000 0.761 76 A CB -0.882 18.100 19.000 -0.029 0.000 0.986 76 A HN 2.468 nan 8.150 nan 0.000 0.510 77 G N 0.859 109.626 108.800 -0.056 0.000 2.234 77 G HA2 -0.249 3.689 3.960 -0.037 0.000 0.235 77 G HA3 -0.249 3.689 3.960 -0.037 0.000 0.235 77 G C 0.904 175.760 174.900 -0.072 0.000 0.997 77 G CA 0.291 45.338 45.100 -0.088 0.000 0.623 77 G HN 1.953 nan 8.290 nan 0.000 0.514 78 c N 1.739 120.315 118.600 -0.039 0.000 2.348 78 c HA 0.327 4.875 4.570 -0.037 0.000 0.391 78 c C 1.902 175.988 174.090 -0.006 0.000 1.463 78 c CA 1.591 57.916 56.329 -0.006 0.000 1.550 78 c CB 0.013 42.539 42.510 0.027 0.000 2.539 78 c HN 0.649 nan 8.230 nan 0.000 0.588 79 Q N 3.608 123.407 119.800 -0.001 0.000 2.246 79 Q HA 0.361 4.679 4.340 -0.037 0.000 0.222 79 Q C 0.612 176.614 176.000 0.004 0.000 0.851 79 Q CA 0.518 56.319 55.803 -0.004 0.000 0.945 79 Q CB 0.777 29.508 28.738 -0.012 0.000 1.122 79 Q HN 0.978 nan 8.270 nan 0.000 0.508 80 G N -0.723 108.084 108.800 0.013 0.000 2.368 80 G HA2 0.466 4.404 3.960 -0.037 0.000 0.293 80 G HA3 0.466 4.404 3.960 -0.037 0.000 0.293 80 G C -0.576 174.333 174.900 0.015 0.000 1.467 80 G CA -0.036 45.070 45.100 0.010 0.000 0.804 80 G HN 0.325 nan 8.290 nan 0.000 0.535 81 G N -0.425 108.383 108.800 0.013 0.000 2.587 81 G HA2 0.175 4.112 3.960 -0.037 0.000 0.212 81 G HA3 0.175 4.112 3.960 -0.037 0.000 0.212 81 G C -2.559 172.369 174.900 0.047 0.000 1.327 81 G CA 0.065 45.178 45.100 0.021 0.000 0.898 81 G HN 1.192 nan 8.290 nan 0.000 0.551 82 P HA 0.396 nan 4.420 nan 0.000 0.231 82 P C 0.478 177.830 177.300 0.086 0.000 1.811 82 P CA -0.259 62.887 63.100 0.076 0.000 1.051 82 P CB -0.492 31.267 31.700 0.098 0.000 1.951 83 c N 2.319 120.960 118.600 0.069 0.000 2.727 83 c HA 0.123 4.670 4.570 -0.037 0.000 0.401 83 c C 2.456 176.583 174.090 0.062 0.000 1.294 83 c CA -0.263 56.106 56.329 0.068 0.000 2.134 83 c CB -0.230 42.312 42.510 0.053 0.000 2.724 83 c HN 0.525 nan 8.230 nan 0.000 0.677 84 R N 1.273 121.808 120.500 0.059 0.000 2.073 84 R HA 0.009 4.327 4.340 -0.037 0.000 0.229 84 R C 1.116 177.442 176.300 0.042 0.000 1.120 84 R CA 1.172 57.300 56.100 0.046 0.000 0.967 84 R CB -0.381 29.944 30.300 0.042 0.000 0.862 84 R HN 0.836 nan 8.270 nan 0.000 0.436 85 A N 1.854 124.702 122.820 0.045 0.000 2.448 85 A HA -0.011 4.287 4.320 -0.037 0.000 0.239 85 A C -0.474 177.156 177.584 0.078 0.000 1.080 85 A CA -0.178 51.893 52.037 0.055 0.000 0.779 85 A CB 0.169 19.203 19.000 0.056 0.000 1.026 85 A HN 0.125 nan 8.150 nan 0.000 0.499 86 D N 0.777 121.239 120.400 0.104 0.000 2.383 86 D HA 0.276 4.894 4.640 -0.037 0.000 0.252 86 D C -0.294 176.165 176.300 0.264 0.000 1.166 86 D CA 0.711 54.819 54.000 0.180 0.000 0.879 86 D CB 0.727 41.622 40.800 0.159 0.000 1.164 86 D HN 0.357 nan 8.370 nan 0.000 0.462 87 I N 3.124 123.856 120.570 0.271 0.000 2.297 87 I HA 0.073 4.220 4.170 -0.037 0.000 0.291 87 I C 0.972 177.211 176.117 0.202 0.000 1.033 87 I CA -0.432 60.985 61.300 0.195 0.000 1.253 87 I CB 0.624 38.695 38.000 0.118 0.000 1.396 87 I HN -0.085 nan 8.210 nan 0.000 0.476 88 K N 5.798 126.242 120.400 0.074 0.000 2.237 88 K HA 0.596 4.893 4.320 -0.037 0.000 0.270 88 K C -0.393 176.166 176.600 -0.068 0.000 1.015 88 K CA -0.402 55.817 56.287 -0.113 0.000 0.949 88 K CB 1.316 33.703 32.500 -0.189 0.000 0.976 88 K HN 0.828 nan 8.250 nan 0.000 0.472 89 c N -1.601 116.931 118.600 -0.114 0.000 3.284 89 c HA 0.808 5.356 4.570 -0.037 0.000 0.348 89 c C 0.649 174.695 174.090 -0.073 0.000 1.448 89 c CA -0.161 56.131 56.329 -0.061 0.000 1.223 89 c CB 0.234 42.737 42.510 -0.011 0.000 1.588 89 c HN 1.048 nan 8.230 nan 0.000 0.451 90 G N 1.442 110.214 108.800 -0.047 0.000 2.575 90 G HA2 -0.082 3.856 3.960 -0.037 0.000 0.267 90 G HA3 -0.082 3.856 3.960 -0.037 0.000 0.267 90 G C 1.064 175.933 174.900 -0.051 0.000 1.264 90 G CA 1.445 46.518 45.100 -0.046 0.000 0.935 90 G HN 2.639 nan 8.290 nan 0.000 0.568 91 S N -1.138 114.532 115.700 -0.050 0.000 2.413 91 S HA -0.266 4.182 4.470 -0.037 0.000 0.237 91 S C 1.967 176.539 174.600 -0.046 0.000 1.044 91 S CA 2.612 60.786 58.200 -0.044 0.000 1.024 91 S CB -0.309 62.865 63.200 -0.043 0.000 0.829 91 S HN 0.817 nan 8.310 nan 0.000 0.475 92 Q N 1.147 120.909 119.800 -0.062 0.000 2.432 92 Q HA 0.498 4.816 4.340 -0.037 0.000 0.205 92 Q C 1.066 177.022 176.000 -0.073 0.000 0.945 92 Q CA 0.979 56.741 55.803 -0.069 0.000 0.924 92 Q CB -0.036 28.643 28.738 -0.098 0.000 1.016 92 Q HN 0.743 nan 8.270 nan 0.000 0.503 93 A N -0.290 122.490 122.820 -0.067 0.000 3.129 93 A HA 0.592 4.890 4.320 -0.037 0.000 0.282 93 A C 0.670 178.231 177.584 -0.038 0.000 0.948 93 A CA -0.140 51.864 52.037 -0.055 0.000 1.027 93 A CB -0.523 18.437 19.000 -0.066 0.000 1.123 93 A HN 0.216 nan 8.150 nan 0.000 0.485 94 G N -0.275 108.506 108.800 -0.032 0.000 2.323 94 G HA2 0.116 4.054 3.960 -0.037 0.000 0.292 94 G HA3 0.116 4.054 3.960 -0.037 0.000 0.292 94 G C 1.512 176.396 174.900 -0.027 0.000 1.040 94 G CA 0.931 46.016 45.100 -0.026 0.000 0.942 94 G HN 2.327 nan 8.290 nan 0.000 0.506 95 G N -1.364 107.417 108.800 -0.032 0.000 2.187 95 G HA2 -0.340 3.598 3.960 -0.037 0.000 0.261 95 G HA3 -0.340 3.598 3.960 -0.037 0.000 0.261 95 G C 0.559 175.440 174.900 -0.033 0.000 1.000 95 G CA 1.245 46.326 45.100 -0.033 0.000 0.718 95 G HN 1.050 nan 8.290 nan 0.000 0.519 96 K N -0.673 119.708 120.400 -0.032 0.000 2.440 96 K HA 0.430 4.727 4.320 -0.037 0.000 0.270 96 K C 0.903 177.486 176.600 -0.028 0.000 0.980 96 K CA 0.102 56.372 56.287 -0.028 0.000 0.953 96 K CB 0.417 32.903 32.500 -0.024 0.000 0.925 96 K HN 0.280 nan 8.250 nan 0.000 0.497 97 L N 1.718 122.924 121.223 -0.028 0.000 2.334 97 L HA 0.321 4.639 4.340 -0.037 0.000 0.272 97 L C -0.294 176.568 176.870 -0.013 0.000 1.020 97 L CA -1.142 53.681 54.840 -0.027 0.000 0.812 97 L CB 1.721 43.751 42.059 -0.047 0.000 1.264 97 L HN 0.689 nan 8.230 nan 0.000 0.439 98 c N 2.000 120.599 118.600 -0.002 0.000 2.601 98 c HA 0.343 4.891 4.570 -0.037 0.000 0.409 98 c C -1.842 172.247 174.090 -0.001 0.000 1.293 98 c CA -0.848 55.486 56.329 0.008 0.000 2.101 98 c CB 0.112 42.636 42.510 0.022 0.000 2.639 98 c HN 0.488 nan 8.230 nan 0.000 0.592 99 P HA 0.228 nan 4.420 nan 0.000 0.276 99 P C -0.167 177.135 177.300 0.003 0.000 1.244 99 P CA -0.015 63.084 63.100 -0.002 0.000 0.801 99 P CB 0.321 32.020 31.700 -0.001 0.000 1.006 100 N N 2.138 120.842 118.700 0.006 0.000 2.716 100 N HA -0.233 4.484 4.740 -0.037 0.000 0.250 100 N C -0.351 175.174 175.510 0.026 0.000 1.033 100 N CA 0.906 53.964 53.050 0.013 0.000 0.727 100 N CB -1.767 36.725 38.487 0.008 0.000 0.950 100 N HN 0.623 nan 8.380 nan 0.000 0.541 101 N N -3.132 115.595 118.700 0.045 0.000 2.828 101 N HA -0.226 4.492 4.740 -0.037 0.000 0.248 101 N C -0.335 175.211 175.510 0.059 0.000 1.044 101 N CA 0.663 53.764 53.050 0.085 0.000 0.851 101 N CB -0.965 37.586 38.487 0.107 0.000 1.136 101 N HN 0.257 nan 8.380 nan 0.000 0.572 102 L N 1.188 122.427 121.223 0.026 0.000 2.467 102 L HA 0.080 4.398 4.340 -0.037 0.000 0.270 102 L C 0.905 177.798 176.870 0.038 0.000 1.205 102 L CA 0.198 55.039 54.840 0.001 0.000 0.828 102 L CB 0.473 42.506 42.059 -0.043 0.000 1.101 102 L HN 0.171 nan 8.230 nan 0.000 0.479 103 c N 1.762 120.392 118.600 0.049 0.000 2.527 103 c HA 0.237 4.785 4.570 -0.037 0.000 0.396 103 c C 0.560 174.752 174.090 0.169 0.000 1.289 103 c CA -1.205 55.192 56.329 0.114 0.000 2.047 103 c CB -0.008 42.600 42.510 0.165 0.000 2.568 103 c HN 0.834 nan 8.230 nan 0.000 0.573 104 c N 5.354 124.039 118.600 0.142 0.000 2.325 104 c HA 0.554 5.101 4.570 -0.037 0.000 0.347 104 c C 0.975 175.162 174.090 0.161 0.000 1.263 104 c CA -0.232 56.186 56.329 0.149 0.000 1.806 104 c CB -1.132 41.414 42.510 0.061 0.000 2.405 104 c HN 1.065 nan 8.230 nan 0.000 0.537 105 S N 4.346 120.197 115.700 0.252 0.000 2.614 105 S HA 0.112 4.560 4.470 -0.037 0.000 0.265 105 S C 1.124 175.675 174.600 -0.081 0.000 1.303 105 S CA 0.027 58.288 58.200 0.102 0.000 1.000 105 S CB 0.740 63.989 63.200 0.082 0.000 0.935 105 S HN 0.946 nan 8.310 nan 0.000 0.551 106 Q N 0.424 120.055 119.800 -0.282 0.000 2.217 106 Q HA -0.189 4.129 4.340 -0.037 0.000 0.209 106 Q C 0.954 176.554 176.000 -0.667 0.000 0.988 106 Q CA 2.135 57.606 55.803 -0.554 0.000 0.878 106 Q CB -0.267 27.986 28.738 -0.807 0.000 0.909 106 Q HN 0.927 nan 8.270 nan 0.000 0.424 107 W N -0.657 120.659 121.300 0.027 0.000 3.003 107 W HA 0.312 4.952 4.660 -0.033 0.000 0.257 107 W C 1.128 177.619 176.519 -0.046 0.000 1.308 107 W CA 0.210 57.589 57.345 0.056 0.000 1.529 107 W CB 0.324 29.896 29.460 0.186 0.000 1.115 107 W HN 0.303 nan 8.180 nan 0.000 0.659 108 G N -0.165 108.653 108.800 0.030 0.000 2.207 108 G HA2 -0.237 3.701 3.960 -0.037 0.000 0.216 108 G HA3 -0.237 3.701 3.960 -0.037 0.000 0.216 108 G C -0.679 173.981 174.900 -0.399 0.000 1.053 108 G CA -0.792 44.203 45.100 -0.175 0.000 0.764 108 G HN 0.105 nan 8.290 nan 0.000 0.495 109 F N -0.686 119.399 119.950 0.225 0.000 2.577 109 F HA 0.640 5.148 4.527 -0.031 0.000 0.318 109 F C 0.794 176.826 175.800 0.386 0.000 1.065 109 F CA -1.101 57.075 58.000 0.293 0.000 0.929 109 F CB 1.659 40.878 39.000 0.364 0.000 1.237 109 F HN 0.155 nan 8.300 nan 0.000 0.468 110 c N 1.842 120.699 118.600 0.428 0.000 2.369 110 c HA 0.884 5.431 4.570 -0.037 0.000 0.358 110 c C 0.696 174.656 174.090 -0.217 0.000 1.274 110 c CA -0.281 56.147 56.329 0.165 0.000 1.935 110 c CB -0.180 42.373 42.510 0.071 0.000 2.431 110 c HN 1.005 nan 8.230 nan 0.000 0.545 111 G N 2.265 110.680 108.800 -0.641 0.000 2.561 111 G HA2 0.614 4.552 3.960 -0.037 0.000 0.310 111 G HA3 0.614 4.552 3.960 -0.037 0.000 0.310 111 G C -2.081 172.403 174.900 -0.692 0.000 1.292 111 G CA -0.488 43.775 45.100 -1.394 0.000 0.811 111 G HN 0.601 nan 8.290 nan 0.000 0.482 112 L N 0.048 120.971 121.223 -0.499 0.000 2.422 112 L HA 0.771 5.089 4.340 -0.037 0.000 0.264 112 L C 0.365 177.267 176.870 0.052 0.000 0.984 112 L CA -0.059 54.710 54.840 -0.118 0.000 0.819 112 L CB 2.103 44.117 42.059 -0.075 0.000 1.330 112 L HN 1.647 nan 8.230 nan 0.000 0.410 113 G N 0.466 109.353 108.800 0.146 0.000 2.362 113 G HA2 -0.100 3.838 3.960 -0.037 0.000 0.656 113 G HA3 -0.100 3.838 3.960 -0.037 0.000 0.656 113 G C 0.323 175.351 174.900 0.213 0.000 1.376 113 G CA -0.129 45.082 45.100 0.184 0.000 0.971 113 G HN 0.745 nan 8.290 nan 0.000 0.636 114 S N -0.720 115.062 115.700 0.136 0.000 2.442 114 S HA -0.082 4.366 4.470 -0.037 0.000 0.236 114 S C 1.679 176.332 174.600 0.088 0.000 1.007 114 S CA 2.113 60.370 58.200 0.094 0.000 0.965 114 S CB -0.132 63.102 63.200 0.057 0.000 0.773 114 S HN 0.682 nan 8.310 nan 0.000 0.504 115 E N 0.875 121.128 120.200 0.088 0.000 2.204 115 E HA 0.084 4.412 4.350 -0.037 0.000 0.194 115 E C 1.232 177.750 176.600 -0.138 0.000 0.989 115 E CA 1.056 57.425 56.400 -0.052 0.000 0.824 115 E CB -0.441 29.139 29.700 -0.201 0.000 0.756 115 E HN 0.726 nan 8.360 nan 0.000 0.477 116 F N -1.211 118.787 119.950 0.081 0.000 2.383 116 F HA 0.054 4.556 4.527 -0.040 0.000 0.287 116 F C 1.936 177.760 175.800 0.041 0.000 1.069 116 F CA 0.326 58.373 58.000 0.079 0.000 1.402 116 F CB -0.152 38.898 39.000 0.083 0.000 1.116 116 F HN 0.023 nan 8.300 nan 0.000 0.549 117 c N -0.095 118.639 118.600 0.225 0.000 2.512 117 c HA 0.320 4.868 4.570 -0.037 0.000 0.276 117 c C 1.853 175.979 174.090 0.061 0.000 1.368 117 c CA -0.037 56.366 56.329 0.124 0.000 1.755 117 c CB -1.534 41.037 42.510 0.102 0.000 2.008 117 c HN 0.374 nan 8.230 nan 0.000 0.511 118 G N -0.006 108.822 108.800 0.048 0.000 2.651 118 G HA2 0.426 4.364 3.960 -0.037 0.000 0.260 118 G HA3 0.426 4.364 3.960 -0.037 0.000 0.260 118 G C 0.370 175.264 174.900 -0.011 0.000 1.216 118 G CA 0.288 45.397 45.100 0.016 0.000 0.913 118 G HN 0.594 nan 8.290 nan 0.000 0.535 119 G N -1.469 107.318 108.800 -0.020 0.000 2.573 119 G HA2 0.421 4.359 3.960 -0.037 0.000 0.274 119 G HA3 0.421 4.359 3.960 -0.037 0.000 0.274 119 G C 1.313 176.166 174.900 -0.079 0.000 0.575 119 G CA 0.873 45.949 45.100 -0.041 0.000 1.076 119 G HN 2.128 nan 8.290 nan 0.000 0.264 120 G N 0.849 109.594 108.800 -0.092 0.000 2.232 120 G HA2 -0.222 3.716 3.960 -0.037 0.000 0.226 120 G HA3 -0.222 3.716 3.960 -0.037 0.000 0.226 120 G C 1.162 175.982 174.900 -0.132 0.000 0.996 120 G CA 0.464 45.474 45.100 -0.150 0.000 0.626 120 G HN 1.845 nan 8.290 nan 0.000 0.509 121 c N 1.846 120.402 118.600 -0.073 0.000 2.465 121 c HA 0.397 4.945 4.570 -0.037 0.000 0.402 121 c C 2.044 176.120 174.090 -0.023 0.000 1.448 121 c CA 1.402 57.718 56.329 -0.022 0.000 1.589 121 c CB 0.092 42.613 42.510 0.019 0.000 2.535 121 c HN 0.639 nan 8.230 nan 0.000 0.600 122 Q N 2.937 122.728 119.800 -0.015 0.000 2.373 122 Q HA 0.165 4.482 4.340 -0.037 0.000 0.210 122 Q C 0.708 176.709 176.000 0.000 0.000 0.913 122 Q CA 0.841 56.633 55.803 -0.019 0.000 0.911 122 Q CB 0.195 28.913 28.738 -0.034 0.000 1.040 122 Q HN 0.931 nan 8.270 nan 0.000 0.521 123 S N -1.798 113.915 115.700 0.022 0.000 2.615 123 S HA 0.651 5.099 4.470 -0.037 0.000 0.268 123 S C 0.054 174.695 174.600 0.069 0.000 1.146 123 S CA -0.412 57.804 58.200 0.027 0.000 0.818 123 S CB 1.416 64.611 63.200 -0.010 0.000 1.111 123 S HN 0.479 nan 8.310 nan 0.000 0.465 124 G N 1.046 109.908 108.800 0.103 0.000 2.593 124 G HA2 0.267 4.205 3.960 -0.037 0.000 0.237 124 G HA3 0.267 4.205 3.960 -0.037 0.000 0.237 124 G C 0.601 175.634 174.900 0.221 0.000 1.312 124 G CA 0.012 45.221 45.100 0.183 0.000 0.896 124 G HN 2.208 nan 8.290 nan 0.000 0.574 125 A N -0.497 122.399 122.820 0.126 0.000 2.253 125 A HA 0.387 4.684 4.320 -0.037 0.000 0.225 125 A C 1.392 178.985 177.584 0.016 0.000 1.521 125 A CA 1.152 53.205 52.037 0.026 0.000 1.494 125 A CB -1.625 17.370 19.000 -0.009 0.000 0.804 125 A HN 1.668 nan 8.150 nan 0.000 0.614 126 c N 0.493 119.118 118.600 0.040 0.000 2.550 126 c HA 0.145 4.693 4.570 -0.037 0.000 0.406 126 c C 2.142 176.229 174.090 -0.004 0.000 1.366 126 c CA 0.551 56.896 56.329 0.028 0.000 1.712 126 c CB -0.348 42.181 42.510 0.032 0.000 2.613 126 c HN 0.838 nan 8.230 nan 0.000 0.608 127 S N 0.418 116.119 115.700 0.002 0.000 2.548 127 S HA -0.083 4.365 4.470 -0.037 0.000 0.215 127 S C 1.496 176.085 174.600 -0.018 0.000 0.976 127 S CA 0.721 58.913 58.200 -0.012 0.000 0.908 127 S CB -0.562 62.637 63.200 -0.002 0.000 0.781 127 S HN 0.955 nan 8.310 nan 0.000 0.519 128 T N -1.148 113.398 114.554 -0.013 0.000 2.915 128 T HA -0.043 4.284 4.350 -0.037 0.000 0.269 128 T C 0.610 175.297 174.700 -0.021 0.000 1.071 128 T CA 0.902 62.992 62.100 -0.016 0.000 1.132 128 T CB -0.981 67.879 68.868 -0.013 0.000 0.878 128 T HN 0.338 nan 8.240 nan 0.000 0.479 129 D N 1.246 121.631 120.400 -0.024 0.000 2.812 129 D HA -0.125 4.493 4.640 -0.037 0.000 0.237 129 D C -0.794 175.495 176.300 -0.018 0.000 1.162 129 D CA 0.546 54.528 54.000 -0.031 0.000 0.740 129 D CB -1.334 39.437 40.800 -0.049 0.000 1.000 129 D HN 0.634 nan 8.370 nan 0.000 0.416 130 K N 1.452 121.851 120.400 -0.002 0.000 2.234 130 K HA 0.432 4.730 4.320 -0.037 0.000 0.282 130 K C -2.129 174.485 176.600 0.022 0.000 1.039 130 K CA -1.568 54.723 56.287 0.007 0.000 0.928 130 K CB 0.887 33.391 32.500 0.007 0.000 1.039 130 K HN 0.086 nan 8.250 nan 0.000 0.470 131 P HA -0.120 nan 4.420 nan 0.000 0.266 131 P C -0.696 176.635 177.300 0.050 0.000 1.186 131 P CA -0.224 62.903 63.100 0.044 0.000 0.767 131 P CB 0.329 32.054 31.700 0.042 0.000 0.820 132 c N 0.501 119.142 118.600 0.069 0.000 2.889 132 c HA 0.948 5.495 4.570 -0.037 0.000 0.307 132 c C 1.010 175.140 174.090 0.068 0.000 1.251 132 c CA 0.317 56.686 56.329 0.067 0.000 1.593 132 c CB 0.908 43.469 42.510 0.084 0.000 2.104 132 c HN 0.959 nan 8.230 nan 0.000 0.476 133 G N 2.210 111.042 108.800 0.054 0.000 2.556 133 G HA2 -0.223 3.715 3.960 -0.037 0.000 0.283 133 G HA3 -0.223 3.715 3.960 -0.037 0.000 0.283 133 G C 0.841 175.765 174.900 0.040 0.000 1.177 133 G CA 0.607 45.735 45.100 0.047 0.000 0.978 133 G HN 0.983 nan 8.290 nan 0.000 0.554 134 K N 0.928 121.352 120.400 0.040 0.000 2.000 134 K HA -0.125 4.173 4.320 -0.037 0.000 0.218 134 K C 1.762 178.381 176.600 0.032 0.000 1.053 134 K CA 2.103 58.409 56.287 0.031 0.000 0.946 134 K CB -0.598 31.918 32.500 0.026 0.000 0.723 134 K HN 0.620 nan 8.250 nan 0.000 0.446 135 D N -0.246 120.179 120.400 0.041 0.000 2.323 135 D HA 0.082 4.700 4.640 -0.037 0.000 0.239 135 D C 0.055 176.378 176.300 0.039 0.000 1.129 135 D CA 0.254 54.279 54.000 0.041 0.000 0.865 135 D CB 0.301 41.133 40.800 0.054 0.000 0.913 135 D HN 0.189 nan 8.370 nan 0.000 0.517 136 A N -0.018 122.824 122.820 0.036 0.000 3.214 136 A HA 0.496 4.794 4.320 -0.037 0.000 0.203 136 A C 0.974 178.574 177.584 0.026 0.000 0.960 136 A CA -0.121 51.935 52.037 0.031 0.000 1.113 136 A CB -0.185 18.838 19.000 0.037 0.000 1.280 136 A HN 0.044 nan 8.150 nan 0.000 0.573 137 G N 0.144 108.958 108.800 0.022 0.000 2.357 137 G HA2 0.163 4.101 3.960 -0.037 0.000 0.282 137 G HA3 0.163 4.101 3.960 -0.037 0.000 0.282 137 G C 1.546 176.456 174.900 0.017 0.000 0.910 137 G CA 1.132 46.243 45.100 0.017 0.000 1.267 137 G HN 2.395 nan 8.290 nan 0.000 0.476 138 G N -0.450 108.362 108.800 0.020 0.000 2.283 138 G HA2 -0.345 3.593 3.960 -0.037 0.000 0.280 138 G HA3 -0.345 3.593 3.960 -0.037 0.000 0.280 138 G C 0.592 175.504 174.900 0.020 0.000 1.029 138 G CA 0.917 46.028 45.100 0.020 0.000 0.840 138 G HN 1.210 nan 8.290 nan 0.000 0.505 139 R N 0.318 120.832 120.500 0.024 0.000 2.296 139 R HA 0.425 4.743 4.340 -0.037 0.000 0.323 139 R C 1.527 177.845 176.300 0.030 0.000 1.067 139 R CA 0.236 56.350 56.100 0.023 0.000 0.946 139 R CB 0.481 30.796 30.300 0.025 0.000 0.991 139 R HN 0.494 nan 8.270 nan 0.000 0.448 140 V N 2.833 122.761 119.914 0.022 0.000 4.519 140 V HA 0.235 4.333 4.120 -0.037 0.000 0.264 140 V C 0.477 176.593 176.094 0.036 0.000 0.975 140 V CA -0.212 62.103 62.300 0.026 0.000 0.704 140 V CB -0.147 31.683 31.823 0.012 0.000 1.119 140 V HN 0.790 nan 8.190 nan 0.000 0.345 141 c N -0.620 117.995 118.600 0.026 0.000 3.171 141 c HA 0.725 5.273 4.570 -0.037 0.000 0.308 141 c C 0.465 174.539 174.090 -0.027 0.000 1.334 141 c CA 0.228 56.582 56.329 0.040 0.000 1.473 141 c CB 1.547 44.118 42.510 0.102 0.000 1.866 141 c HN 1.232 nan 8.230 nan 0.000 0.465 142 T N -0.768 113.764 114.554 -0.037 0.000 2.849 142 T HA 0.357 4.685 4.350 -0.037 0.000 0.284 142 T C 0.442 174.931 174.700 -0.351 0.000 1.004 142 T CA 0.204 62.229 62.100 -0.125 0.000 1.021 142 T CB 0.175 69.007 68.868 -0.059 0.000 1.013 142 T HN 0.861 nan 8.240 nan 0.000 0.527 143 N N 0.395 118.878 118.700 -0.362 0.000 2.857 143 N HA -0.237 4.481 4.740 -0.037 0.000 0.242 143 N C 0.260 175.479 175.510 -0.484 0.000 0.983 143 N CA 1.001 53.732 53.050 -0.531 0.000 0.934 143 N CB -1.418 36.434 38.487 -1.059 0.000 1.115 143 N HN 0.820 nan 8.380 nan 0.000 0.593 144 N N -2.478 116.032 118.700 -0.316 0.000 2.776 144 N HA -0.196 4.521 4.740 -0.037 0.000 0.250 144 N C -0.913 174.536 175.510 -0.101 0.000 1.112 144 N CA 0.792 53.748 53.050 -0.157 0.000 0.733 144 N CB -1.230 37.197 38.487 -0.101 0.000 1.097 144 N HN 0.453 nan 8.380 nan 0.000 0.558 145 Y N -0.059 120.231 120.300 -0.017 0.000 2.394 145 Y HA 0.095 4.642 4.550 -0.006 0.000 0.351 145 Y C 1.574 177.477 175.900 0.005 0.000 1.272 145 Y CA -0.458 57.624 58.100 -0.031 0.000 1.508 145 Y CB 0.460 38.879 38.460 -0.069 0.000 1.369 145 Y HN 0.116 nan 8.280 nan 0.000 0.639 146 c N 1.053 119.782 118.600 0.216 0.000 2.350 146 c HA 0.343 4.891 4.570 -0.037 0.000 0.348 146 c C 0.342 174.566 174.090 0.223 0.000 1.260 146 c CA -1.384 55.056 56.329 0.185 0.000 1.966 146 c CB 0.145 42.776 42.510 0.202 0.000 2.380 146 c HN 0.857 nan 8.230 nan 0.000 0.535 147 c N 5.336 124.044 118.600 0.180 0.000 2.225 147 c HA 0.492 5.040 4.570 -0.037 0.000 0.328 147 c C 1.261 175.466 174.090 0.192 0.000 1.187 147 c CA -0.187 56.254 56.329 0.187 0.000 1.665 147 c CB -1.718 40.867 42.510 0.126 0.000 2.253 147 c HN 1.125 nan 8.230 nan 0.000 0.497 148 S N 5.353 121.206 115.700 0.255 0.000 2.775 148 S HA 0.018 4.466 4.470 -0.037 0.000 0.250 148 S C 1.164 175.836 174.600 0.120 0.000 1.391 148 S CA 0.261 58.551 58.200 0.149 0.000 0.972 148 S CB 0.293 63.521 63.200 0.047 0.000 0.963 148 S HN 0.844 nan 8.310 nan 0.000 0.570 149 K N -0.995 119.452 120.400 0.077 0.000 2.432 149 K HA 0.048 4.346 4.320 -0.037 0.000 0.196 149 K C 0.883 177.516 176.600 0.055 0.000 1.038 149 K CA 0.570 56.869 56.287 0.021 0.000 0.986 149 K CB -0.025 32.434 32.500 -0.069 0.000 0.782 149 K HN 0.674 nan 8.250 nan 0.000 0.485 150 W N 0.886 122.172 121.300 -0.022 0.000 3.127 150 W HA 0.184 4.820 4.660 -0.040 0.000 0.344 150 W C 0.154 176.684 176.519 0.018 0.000 1.151 150 W CA 0.430 57.770 57.345 -0.009 0.000 1.765 150 W CB 0.411 29.859 29.460 -0.021 0.000 1.085 150 W HN 0.149 nan 8.180 nan 0.000 0.596 151 G N 2.708 111.649 108.800 0.234 0.000 2.367 151 G HA2 -0.193 3.745 3.960 -0.037 0.000 0.295 151 G HA3 -0.193 3.745 3.960 -0.037 0.000 0.295 151 G C -0.262 174.737 174.900 0.165 0.000 1.019 151 G CA 0.688 45.887 45.100 0.166 0.000 1.224 151 G HN 0.108 nan 8.290 nan 0.000 0.510 152 S N -0.952 114.869 115.700 0.201 0.000 2.548 152 S HA 0.597 5.045 4.470 -0.037 0.000 0.276 152 S C 0.233 175.003 174.600 0.283 0.000 1.129 152 S CA -0.405 57.915 58.200 0.200 0.000 0.931 152 S CB 1.277 64.585 63.200 0.179 0.000 1.068 152 S HN 0.747 nan 8.310 nan 0.000 0.480 153 c N 3.178 121.865 118.600 0.145 0.000 2.388 153 c HA 0.957 5.505 4.570 -0.037 0.000 0.362 153 c C 1.129 175.028 174.090 -0.318 0.000 1.266 153 c CA -0.036 56.328 56.329 0.057 0.000 2.028 153 c CB -0.076 42.489 42.510 0.093 0.000 2.440 153 c HN 1.056 nan 8.230 nan 0.000 0.547 154 G N 1.861 110.347 108.800 -0.524 0.000 2.341 154 G HA2 0.590 4.527 3.960 -0.037 0.000 0.299 154 G HA3 0.590 4.527 3.960 -0.037 0.000 0.299 154 G C -1.968 172.560 174.900 -0.621 0.000 1.274 154 G CA -0.458 43.916 45.100 -1.210 0.000 0.853 154 G HN 0.598 nan 8.290 nan 0.000 0.493 155 I N 0.292 120.526 120.570 -0.560 0.000 2.607 155 I HA 0.686 4.834 4.170 -0.037 0.000 0.290 155 I C 0.209 176.355 176.117 0.047 0.000 1.129 155 I CA 0.174 61.413 61.300 -0.100 0.000 1.042 155 I CB 2.301 40.269 38.000 -0.054 0.000 1.242 155 I HN 1.564 nan 8.210 nan 0.000 0.421 156 G N 5.694 114.594 108.800 0.167 0.000 2.326 156 G HA2 0.047 3.985 3.960 -0.037 0.000 0.413 156 G HA3 0.047 3.985 3.960 -0.037 0.000 0.413 156 G C -2.824 172.190 174.900 0.189 0.000 1.444 156 G CA -0.831 44.376 45.100 0.177 0.000 1.002 156 G HN 0.335 nan 8.290 nan 0.000 0.649 157 P HA -0.209 nan 4.420 nan 0.000 0.219 157 P C 2.060 179.389 177.300 0.049 0.000 1.161 157 P CA 2.563 65.704 63.100 0.068 0.000 0.909 157 P CB -0.223 31.503 31.700 0.043 0.000 0.793 158 G N -2.686 106.121 108.800 0.012 0.000 2.535 158 G HA2 -0.210 3.727 3.960 -0.037 0.000 0.218 158 G HA3 -0.210 3.727 3.960 -0.037 0.000 0.218 158 G C 0.922 175.636 174.900 -0.310 0.000 1.122 158 G CA 0.579 45.586 45.100 -0.156 0.000 0.769 158 G HN 0.303 nan 8.290 nan 0.000 0.549 159 Y N -1.556 118.779 120.300 0.058 0.000 2.607 159 Y HA 0.187 4.715 4.550 -0.036 0.000 0.276 159 Y C 2.413 178.348 175.900 0.058 0.000 1.117 159 Y CA -0.212 57.927 58.100 0.064 0.000 1.273 159 Y CB 0.157 38.647 38.460 0.050 0.000 1.282 159 Y HN 0.156 nan 8.280 nan 0.000 0.514 160 c N 0.045 118.771 118.600 0.209 0.000 2.799 160 c HA 0.407 4.954 4.570 -0.037 0.000 0.267 160 c C 2.133 176.270 174.090 0.078 0.000 1.257 160 c CA 0.116 56.523 56.329 0.131 0.000 1.702 160 c CB -1.265 41.318 42.510 0.121 0.000 1.934 160 c HN 0.604 nan 8.230 nan 0.000 0.594 161 G N 0.911 109.747 108.800 0.060 0.000 2.913 161 G HA2 0.434 4.372 3.960 -0.037 0.000 0.145 161 G HA3 0.434 4.372 3.960 -0.037 0.000 0.145 161 G C 0.206 175.117 174.900 0.019 0.000 1.801 161 G CA 0.566 45.685 45.100 0.031 0.000 1.033 161 G HN 0.576 nan 8.290 nan 0.000 0.495 162 A N -1.801 121.020 122.820 0.003 0.000 2.328 162 A HA 0.574 4.872 4.320 -0.037 0.000 0.284 162 A C 1.101 178.679 177.584 -0.011 0.000 1.160 162 A CA 0.805 52.839 52.037 -0.005 0.000 0.818 162 A CB 0.230 19.222 19.000 -0.014 0.000 1.087 162 A HN 2.337 nan 8.150 nan 0.000 0.504 163 G N 0.422 109.219 108.800 -0.006 0.000 2.176 163 G HA2 -0.225 3.713 3.960 -0.037 0.000 0.232 163 G HA3 -0.225 3.713 3.960 -0.037 0.000 0.232 163 G C 0.605 175.513 174.900 0.014 0.000 0.986 163 G CA 0.115 45.210 45.100 -0.009 0.000 0.643 163 G HN 1.674 nan 8.290 nan 0.000 0.522 164 c N 2.302 120.918 118.600 0.026 0.000 2.698 164 c HA 0.375 4.923 4.570 -0.037 0.000 0.394 164 c C 2.185 176.304 174.090 0.049 0.000 1.358 164 c CA 0.905 57.265 56.329 0.051 0.000 1.428 164 c CB -1.173 41.372 42.510 0.058 0.000 2.259 164 c HN 0.653 nan 8.230 nan 0.000 0.614 165 Q N 3.452 123.287 119.800 0.057 0.000 2.050 165 Q HA -0.009 4.309 4.340 -0.037 0.000 0.202 165 Q C 0.925 176.955 176.000 0.051 0.000 0.980 165 Q CA 1.462 57.295 55.803 0.051 0.000 0.840 165 Q CB -0.059 28.711 28.738 0.054 0.000 0.898 165 Q HN 0.855 nan 8.270 nan 0.000 0.424 166 S N -1.986 113.752 115.700 0.064 0.000 2.651 166 S HA 0.717 5.165 4.470 -0.037 0.000 0.279 166 S C 0.249 174.884 174.600 0.059 0.000 1.148 166 S CA -0.665 57.566 58.200 0.053 0.000 0.837 166 S CB 1.803 65.030 63.200 0.046 0.000 1.138 166 S HN 0.524 nan 8.310 nan 0.000 0.478 167 G N 0.902 109.725 108.800 0.038 0.000 2.523 167 G HA2 -0.062 3.876 3.960 -0.037 0.000 0.271 167 G HA3 -0.062 3.876 3.960 -0.037 0.000 0.271 167 G C 0.582 175.500 174.900 0.031 0.000 1.146 167 G CA 0.153 45.270 45.100 0.028 0.000 0.961 167 G HN 1.940 nan 8.290 nan 0.000 0.549 168 G N 0.327 109.151 108.800 0.041 0.000 3.471 168 G HA2 0.409 4.347 3.960 -0.037 0.000 0.254 168 G HA3 0.409 4.347 3.960 -0.037 0.000 0.254 168 G C 0.792 175.725 174.900 0.055 0.000 1.199 168 G CA 0.779 45.904 45.100 0.042 0.000 1.683 168 G HN 1.060 nan 8.290 nan 0.000 0.625 169 c N -0.149 118.484 118.600 0.054 0.000 2.775 169 c HA 0.032 4.579 4.570 -0.037 0.000 0.391 169 c C 0.793 174.910 174.090 0.044 0.000 1.295 169 c CA -0.522 55.840 56.329 0.055 0.000 2.119 169 c CB 0.707 43.245 42.510 0.046 0.000 2.705 169 c HN 0.489 nan 8.230 nan 0.000 0.710 170 D N 1.284 121.710 120.400 0.044 0.000 2.741 170 D HA 0.431 5.049 4.640 -0.037 0.000 0.233 170 D C 0.726 177.040 176.300 0.025 0.000 1.160 170 D CA 1.275 55.295 54.000 0.034 0.000 1.003 170 D CB -0.194 40.628 40.800 0.037 0.000 1.064 170 D HN 0.969 nan 8.370 nan 0.000 0.503 171 G N 0.000 108.813 108.800 0.021 0.000 5.446 171 G HA2 0.000 3.938 3.960 -0.037 0.000 0.244 171 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 171 G CA 0.000 45.109 45.100 0.016 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925