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 2wgc_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QSGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDA 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 0.000 176.246 176.300 -0.090 0.000 0.893 2 R CA 0.000 56.028 56.100 -0.121 0.000 0.921 2 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 3 c N -0.871 117.664 118.600 -0.108 0.000 2.562 3 c HA 0.978 5.548 4.570 -0.000 0.000 0.332 3 c C 1.106 175.147 174.090 -0.082 0.000 1.201 3 c CA 0.524 56.810 56.329 -0.072 0.000 1.803 3 c CB 1.019 43.504 42.510 -0.042 0.000 2.328 3 c HN 1.247 nan 8.230 nan 0.000 0.500 4 G N 1.411 110.171 108.800 -0.066 0.000 2.525 4 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.248 4 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.248 4 G C 0.629 175.492 174.900 -0.063 0.000 1.238 4 G CA 0.834 45.894 45.100 -0.066 0.000 0.926 4 G HN 1.460 nan 8.290 nan 0.000 0.574 5 E N 0.324 120.486 120.200 -0.063 0.000 2.338 5 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 5 E C 2.058 178.625 176.600 -0.055 0.000 1.007 5 E CA 1.830 58.198 56.400 -0.053 0.000 0.849 5 E CB -0.107 29.564 29.700 -0.048 0.000 0.774 5 E HN 0.523 nan 8.360 nan 0.000 0.506 6 Q N -0.620 119.135 119.800 -0.074 0.000 2.356 6 Q HA 0.200 4.540 4.340 -0.000 0.000 0.205 6 Q C 1.189 177.139 176.000 -0.084 0.000 0.901 6 Q CA 0.828 56.580 55.803 -0.084 0.000 0.938 6 Q CB 1.204 29.867 28.738 -0.125 0.000 1.081 6 Q HN 0.278 nan 8.270 nan 0.000 0.517 7 G N -0.782 107.973 108.800 -0.074 0.000 3.969 7 G HA2 0.247 4.207 3.960 -0.000 0.000 0.291 7 G HA3 0.247 4.207 3.960 -0.000 0.000 0.291 7 G C -0.380 174.495 174.900 -0.042 0.000 1.016 7 G CA -0.125 44.940 45.100 -0.060 0.000 0.819 7 G HN 0.057 nan 8.290 nan 0.000 0.493 8 S N 0.096 115.773 115.700 -0.039 0.000 3.783 8 S HA -0.247 4.222 4.470 -0.000 0.000 0.360 8 S C 0.637 175.219 174.600 -0.031 0.000 1.006 8 S CA 0.705 58.887 58.200 -0.029 0.000 1.115 8 S CB -2.463 60.724 63.200 -0.022 0.000 0.893 8 S HN 0.952 nan 8.310 nan 0.000 0.475 9 N N -2.055 116.622 118.700 -0.038 0.000 2.714 9 N HA -0.228 4.511 4.740 -0.000 0.000 0.250 9 N C 0.034 175.520 175.510 -0.040 0.000 1.117 9 N CA 1.067 54.093 53.050 -0.040 0.000 0.719 9 N CB -0.744 37.723 38.487 -0.035 0.000 1.081 9 N HN 0.638 nan 8.380 nan 0.000 0.557 10 M N 1.074 120.651 119.600 -0.039 0.000 2.207 10 M HA 0.161 4.641 4.480 -0.000 0.000 0.311 10 M C 0.287 176.563 176.300 -0.040 0.000 1.127 10 M CA 0.933 56.212 55.300 -0.035 0.000 1.181 10 M CB 0.564 33.145 32.600 -0.032 0.000 1.409 10 M HN 0.054 nan 8.290 nan 0.000 0.461 11 E N 0.443 120.622 120.200 -0.035 0.000 2.288 11 E HA 0.394 4.744 4.350 -0.000 0.000 0.268 11 E C -1.297 175.287 176.600 -0.027 0.000 0.885 11 E CA -0.967 55.409 56.400 -0.041 0.000 0.767 11 E CB 1.431 31.099 29.700 -0.054 0.000 1.220 11 E HN 0.588 nan 8.360 nan 0.000 0.427 12 c N 3.569 122.153 118.600 -0.026 0.000 2.644 12 c HA 0.287 4.857 4.570 -0.000 0.000 0.417 12 c C -1.572 172.512 174.090 -0.010 0.000 1.304 12 c CA -0.983 55.336 56.329 -0.017 0.000 2.035 12 c CB -0.822 41.675 42.510 -0.021 0.000 2.673 12 c HN 0.586 nan 8.230 nan 0.000 0.602 13 P HA 0.165 nan 4.420 nan 0.000 0.276 13 P C -0.475 176.833 177.300 0.014 0.000 1.252 13 P CA -0.087 63.017 63.100 0.007 0.000 0.802 13 P CB 0.200 31.903 31.700 0.004 0.000 1.035 14 N N 0.930 119.649 118.700 0.032 0.000 2.708 14 N HA -0.246 4.493 4.740 -0.000 0.000 0.251 14 N C -0.132 175.416 175.510 0.063 0.000 1.017 14 N CA 0.556 53.634 53.050 0.048 0.000 0.742 14 N CB -1.714 36.790 38.487 0.029 0.000 0.943 14 N HN 0.488 nan 8.380 nan 0.000 0.539 15 N N -2.027 116.721 118.700 0.080 0.000 2.713 15 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 15 N C -0.451 175.087 175.510 0.046 0.000 1.117 15 N CA 0.957 54.065 53.050 0.097 0.000 0.770 15 N CB -0.751 37.840 38.487 0.173 0.000 1.137 15 N HN 0.519 nan 8.380 nan 0.000 0.566 16 L N 0.807 122.035 121.223 0.008 0.000 2.485 16 L HA 0.059 4.399 4.340 -0.000 0.000 0.275 16 L C 1.229 178.082 176.870 -0.030 0.000 1.207 16 L CA 0.120 54.941 54.840 -0.033 0.000 0.855 16 L CB 0.396 42.410 42.059 -0.075 0.000 1.114 16 L HN 0.133 nan 8.230 nan 0.000 0.485 17 c N 1.980 120.556 118.600 -0.039 0.000 2.604 17 c HA 0.160 4.730 4.570 -0.000 0.000 0.396 17 c C 0.689 174.798 174.090 0.032 0.000 1.282 17 c CA -0.848 55.471 56.329 -0.017 0.000 2.292 17 c CB 0.659 43.150 42.510 -0.032 0.000 2.633 17 c HN 0.835 nan 8.230 nan 0.000 0.620 18 c N 4.296 122.908 118.600 0.019 0.000 2.255 18 c HA 0.562 5.132 4.570 -0.000 0.000 0.326 18 c C 0.889 175.000 174.090 0.036 0.000 1.258 18 c CA -0.343 56.010 56.329 0.040 0.000 1.676 18 c CB -1.124 41.376 42.510 -0.018 0.000 2.314 18 c HN 1.073 nan 8.230 nan 0.000 0.509 19 S N 4.678 120.449 115.700 0.118 0.000 2.608 19 S HA 0.123 4.593 4.470 -0.000 0.000 0.261 19 S C 1.158 175.666 174.600 -0.154 0.000 1.314 19 S CA -0.145 58.034 58.200 -0.034 0.000 0.992 19 S CB 0.657 63.810 63.200 -0.079 0.000 0.935 19 S HN 0.889 nan 8.310 nan 0.000 0.564 20 Q N -0.087 119.506 119.800 -0.345 0.000 2.443 20 Q HA -0.178 4.162 4.340 -0.000 0.000 0.213 20 Q C 0.678 176.360 176.000 -0.529 0.000 0.982 20 Q CA 1.626 57.145 55.803 -0.474 0.000 0.894 20 Q CB -0.819 27.548 28.738 -0.619 0.000 0.947 20 Q HN 0.929 nan 8.270 nan 0.000 0.480 21 Y N -0.176 120.119 120.300 -0.008 0.000 2.462 21 Y HA 0.355 4.905 4.550 -0.000 0.000 0.261 21 Y C 1.391 177.179 175.900 -0.188 0.000 1.146 21 Y CA -0.081 58.027 58.100 0.014 0.000 1.283 21 Y CB 1.028 39.610 38.460 0.203 0.000 1.090 21 Y HN 0.272 nan 8.280 nan 0.000 0.526 22 G N -0.571 108.152 108.800 -0.130 0.000 2.135 22 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.183 22 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.183 22 G C -0.637 173.981 174.900 -0.470 0.000 1.004 22 G CA -0.580 44.323 45.100 -0.328 0.000 0.677 22 G HN 0.310 nan 8.290 nan 0.000 0.512 23 Y N -0.993 119.390 120.300 0.137 0.000 2.562 23 Y HA 0.696 5.246 4.550 0.000 0.000 0.343 23 Y C 0.838 176.877 175.900 0.232 0.000 1.025 23 Y CA -1.234 56.978 58.100 0.186 0.000 1.082 23 Y CB 1.444 40.047 38.460 0.238 0.000 1.264 23 Y HN 0.200 nan 8.280 nan 0.000 0.478 24 c N 1.604 120.365 118.600 0.268 0.000 2.341 24 c HA 0.939 5.509 4.570 -0.000 0.000 0.338 24 c C 0.724 174.629 174.090 -0.307 0.000 1.257 24 c CA -0.110 56.242 56.329 0.039 0.000 1.883 24 c CB 0.064 42.571 42.510 -0.006 0.000 2.334 24 c HN 1.043 nan 8.230 nan 0.000 0.524 25 G N 3.127 111.581 108.800 -0.577 0.000 2.325 25 G HA2 0.490 4.450 3.960 -0.000 0.000 0.295 25 G HA3 0.490 4.450 3.960 -0.000 0.000 0.295 25 G C -1.979 172.548 174.900 -0.621 0.000 1.274 25 G CA -0.490 44.026 45.100 -0.973 0.000 0.857 25 G HN 0.430 nan 8.290 nan 0.000 0.499 26 M N 0.559 119.882 119.600 -0.461 0.000 2.326 26 M HA 0.730 5.210 4.480 -0.000 0.000 0.306 26 M C 0.309 176.619 176.300 0.016 0.000 1.054 26 M CA 0.136 55.358 55.300 -0.131 0.000 0.922 26 M CB 0.865 33.441 32.600 -0.041 0.000 1.632 26 M HN 2.163 nan 8.290 nan 0.000 0.436 27 G N 1.387 110.213 108.800 0.044 0.000 2.351 27 G HA2 0.172 4.132 3.960 -0.000 0.000 0.353 27 G HA3 0.172 4.132 3.960 -0.000 0.000 0.353 27 G C 0.260 174.995 174.900 -0.274 0.000 1.358 27 G CA -0.360 44.786 45.100 0.077 0.000 0.995 27 G HN 0.847 nan 8.290 nan 0.000 0.611 28 G N -0.908 107.759 108.800 -0.222 0.000 2.498 28 G HA2 0.053 4.013 3.960 -0.000 0.000 0.219 28 G HA3 0.053 4.013 3.960 -0.000 0.000 0.219 28 G C 1.025 175.760 174.900 -0.274 0.000 1.119 28 G CA 1.865 46.708 45.100 -0.428 0.000 0.766 28 G HN 0.581 nan 8.290 nan 0.000 0.552 29 D N -0.799 119.504 120.400 -0.162 0.000 2.234 29 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 29 D C 1.480 177.501 176.300 -0.465 0.000 0.962 29 D CA 0.735 54.572 54.000 -0.272 0.000 0.855 29 D CB 0.052 40.650 40.800 -0.337 0.000 0.951 29 D HN 0.494 nan 8.370 nan 0.000 0.500 30 Y N -1.325 118.856 120.300 -0.197 0.000 2.581 30 Y HA 0.164 4.714 4.550 -0.001 0.000 0.271 30 Y C 2.179 177.897 175.900 -0.304 0.000 1.100 30 Y CA -0.049 57.944 58.100 -0.179 0.000 1.281 30 Y CB 0.060 38.446 38.460 -0.124 0.000 1.237 30 Y HN -0.033 nan 8.280 nan 0.000 0.514 31 c N -0.081 118.294 118.600 -0.376 0.000 2.634 31 c HA 0.395 4.964 4.570 -0.000 0.000 0.268 31 c C 2.006 175.623 174.090 -0.788 0.000 1.322 31 c CA 0.355 56.258 56.329 -0.710 0.000 1.737 31 c CB -1.188 40.668 42.510 -1.091 0.000 1.976 31 c HN 0.574 nan 8.230 nan 0.000 0.547 32 G N 1.009 109.391 108.800 -0.696 0.000 2.624 32 G HA2 0.336 4.295 3.960 -0.000 0.000 0.217 32 G HA3 0.336 4.295 3.960 -0.000 0.000 0.217 32 G C -0.366 174.465 174.900 -0.114 0.000 1.506 32 G CA -0.433 44.508 45.100 -0.264 0.000 1.072 32 G HN 0.583 nan 8.290 nan 0.000 0.568 33 K N -0.537 119.837 120.400 -0.042 0.000 2.491 33 K HA 0.399 4.719 4.320 -0.000 0.000 0.279 33 K C 0.875 177.409 176.600 -0.110 0.000 1.026 33 K CA 0.716 56.976 56.287 -0.045 0.000 1.070 33 K CB 0.326 32.812 32.500 -0.022 0.000 0.887 33 K HN 1.483 nan 8.250 nan 0.000 0.481 34 G N 1.414 110.149 108.800 -0.108 0.000 2.195 34 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.246 34 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.246 34 G C 0.378 175.189 174.900 -0.149 0.000 0.984 34 G CA -0.241 44.766 45.100 -0.156 0.000 0.633 34 G HN 0.993 nan 8.290 nan 0.000 0.525 35 c N 1.384 119.910 118.600 -0.123 0.000 2.465 35 c HA 0.384 4.954 4.570 -0.000 0.000 0.402 35 c C 1.974 176.017 174.090 -0.079 0.000 1.448 35 c CA 1.353 57.621 56.329 -0.101 0.000 1.589 35 c CB 0.079 42.529 42.510 -0.099 0.000 2.535 35 c HN 0.639 nan 8.230 nan 0.000 0.600 36 Q N 3.271 123.026 119.800 -0.074 0.000 2.396 36 Q HA 0.189 4.528 4.340 -0.000 0.000 0.220 36 Q C 0.432 176.391 176.000 -0.068 0.000 0.900 36 Q CA 0.537 56.298 55.803 -0.070 0.000 0.925 36 Q CB 0.191 28.885 28.738 -0.074 0.000 1.065 36 Q HN 0.977 nan 8.270 nan 0.000 0.535 37 N N -2.081 116.578 118.700 -0.069 0.000 3.355 37 N HA 0.346 5.085 4.740 -0.000 0.000 0.238 37 N C -0.187 175.274 175.510 -0.081 0.000 1.466 37 N CA -0.225 52.769 53.050 -0.094 0.000 0.882 37 N CB 1.037 39.458 38.487 -0.110 0.000 1.406 37 N HN 0.083 nan 8.380 nan 0.000 0.500 38 G N 0.076 108.798 108.800 -0.130 0.000 2.499 38 G HA2 0.059 4.019 3.960 -0.000 0.000 0.232 38 G HA3 0.059 4.019 3.960 -0.000 0.000 0.232 38 G C -0.013 174.913 174.900 0.042 0.000 1.251 38 G CA 0.244 45.303 45.100 -0.069 0.000 0.917 38 G HN 1.447 nan 8.290 nan 0.000 0.580 39 A N -0.324 122.550 122.820 0.091 0.000 3.033 39 A HA 0.493 4.813 4.320 -0.000 0.000 0.250 39 A C 1.146 178.802 177.584 0.120 0.000 1.633 39 A CA 0.899 53.016 52.037 0.134 0.000 1.290 39 A CB -1.358 17.722 19.000 0.133 0.000 1.048 39 A HN 1.539 nan 8.150 nan 0.000 0.648 40 c N -0.346 118.300 118.600 0.077 0.000 2.665 40 c HA -0.032 4.537 4.570 -0.000 0.000 0.416 40 c C 1.493 175.730 174.090 0.245 0.000 1.305 40 c CA -0.295 56.070 56.329 0.060 0.000 1.903 40 c CB -0.741 41.790 42.510 0.035 0.000 2.704 40 c HN 0.831 nan 8.230 nan 0.000 0.629 41 W N 1.107 122.421 121.300 0.024 0.000 2.381 41 W HA 0.012 4.672 4.660 -0.001 0.000 0.301 41 W C 1.314 177.846 176.519 0.022 0.000 1.205 41 W CA 0.746 58.103 57.345 0.020 0.000 1.285 41 W CB -1.345 28.129 29.460 0.023 0.000 1.133 41 W HN 0.501 nan 8.180 nan 0.000 0.521 42 T N 1.609 116.310 114.554 0.245 0.000 2.733 42 T HA 0.310 4.659 4.350 -0.000 0.000 0.294 42 T C 0.222 175.006 174.700 0.141 0.000 0.956 42 T CA -0.235 61.961 62.100 0.161 0.000 0.987 42 T CB 1.162 70.106 68.868 0.127 0.000 0.920 42 T HN -0.287 nan 8.240 nan 0.000 0.470 43 S N 3.982 119.777 115.700 0.158 0.000 2.576 43 S HA 0.207 4.677 4.470 -0.000 0.000 0.276 43 S C 0.701 175.381 174.600 0.134 0.000 1.339 43 S CA -0.838 57.448 58.200 0.143 0.000 1.039 43 S CB 0.512 63.805 63.200 0.155 0.000 0.902 43 S HN 0.508 nan 8.310 nan 0.000 0.516 44 K N 2.023 122.468 120.400 0.074 0.000 2.219 44 K HA 0.277 4.597 4.320 -0.000 0.000 0.258 44 K C 0.062 176.662 176.600 -0.000 0.000 1.008 44 K CA -0.672 55.630 56.287 0.025 0.000 0.928 44 K CB 0.329 32.825 32.500 -0.007 0.000 0.983 44 K HN 0.395 nan 8.250 nan 0.000 0.484 45 R N 0.447 120.910 120.500 -0.061 0.000 2.560 45 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 45 R C 0.359 176.620 176.300 -0.066 0.000 1.074 45 R CA -0.366 55.653 56.100 -0.135 0.000 1.140 45 R CB 0.335 30.553 30.300 -0.137 0.000 1.073 45 R HN 1.015 nan 8.270 nan 0.000 0.527 46 c N -3.166 115.399 118.600 -0.058 0.000 3.272 46 c HA 0.792 5.362 4.570 -0.000 0.000 0.363 46 c C 0.965 175.046 174.090 -0.015 0.000 1.514 46 c CA -0.324 55.993 56.329 -0.020 0.000 1.185 46 c CB 0.643 43.157 42.510 0.007 0.000 1.716 46 c HN 1.020 nan 8.230 nan 0.000 0.440 47 G N 1.020 109.819 108.800 -0.003 0.000 2.578 47 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.313 47 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.313 47 G C 1.107 176.004 174.900 -0.006 0.000 1.324 47 G CA 1.305 46.405 45.100 -0.000 0.000 0.955 47 G HN 2.032 nan 8.290 nan 0.000 0.541 48 S N -0.844 114.854 115.700 -0.004 0.000 2.389 48 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 48 S C 2.461 177.058 174.600 -0.004 0.000 1.052 48 S CA 2.666 60.864 58.200 -0.003 0.000 1.053 48 S CB -0.311 62.888 63.200 -0.002 0.000 0.886 48 S HN 0.628 nan 8.310 nan 0.000 0.456 49 Q N 0.106 119.902 119.800 -0.006 0.000 2.311 49 Q HA 0.308 4.648 4.340 -0.000 0.000 0.203 49 Q C 0.958 176.943 176.000 -0.024 0.000 0.954 49 Q CA 1.070 56.867 55.803 -0.010 0.000 0.885 49 Q CB -0.050 28.682 28.738 -0.009 0.000 0.963 49 Q HN 0.471 nan 8.270 nan 0.000 0.471 50 A N 0.034 122.837 122.820 -0.028 0.000 3.201 50 A HA 0.580 4.900 4.320 -0.000 0.000 0.312 50 A C 0.736 178.309 177.584 -0.019 0.000 1.011 50 A CA -0.129 51.890 52.037 -0.029 0.000 0.987 50 A CB -0.693 18.282 19.000 -0.043 0.000 1.060 50 A HN 0.229 nan 8.150 nan 0.000 0.505 51 G N -0.102 108.690 108.800 -0.013 0.000 2.471 51 G HA2 0.092 4.052 3.960 -0.000 0.000 0.301 51 G HA3 0.092 4.052 3.960 -0.000 0.000 0.301 51 G C 1.482 176.377 174.900 -0.008 0.000 0.902 51 G CA 1.390 46.485 45.100 -0.009 0.000 1.002 51 G HN 2.342 nan 8.290 nan 0.000 0.509 52 G N -2.015 106.781 108.800 -0.008 0.000 2.194 52 G HA2 0.174 4.134 3.960 -0.000 0.000 0.236 52 G HA3 0.174 4.134 3.960 -0.000 0.000 0.236 52 G C 0.850 175.746 174.900 -0.007 0.000 0.987 52 G CA 1.013 46.109 45.100 -0.006 0.000 0.635 52 G HN 2.221 nan 8.290 nan 0.000 0.520 53 A N 0.639 123.453 122.820 -0.010 0.000 2.546 53 A HA 0.544 4.863 4.320 -0.000 0.000 0.243 53 A C 0.823 178.401 177.584 -0.009 0.000 1.063 53 A CA 1.624 53.653 52.037 -0.013 0.000 0.757 53 A CB 0.168 19.156 19.000 -0.019 0.000 0.991 53 A HN 0.770 nan 8.150 nan 0.000 0.503 54 T N 2.053 116.602 114.554 -0.009 0.000 2.922 54 T HA 0.353 4.702 4.350 -0.000 0.000 0.285 54 T C 0.085 174.774 174.700 -0.018 0.000 1.005 54 T CA -0.152 61.944 62.100 -0.006 0.000 1.061 54 T CB 0.499 69.363 68.868 -0.006 0.000 1.007 54 T HN 0.720 nan 8.240 nan 0.000 0.502 55 c N 5.404 123.995 118.600 -0.016 0.000 2.452 55 c HA 0.417 4.987 4.570 -0.000 0.000 0.379 55 c C -1.635 172.398 174.090 -0.095 0.000 1.275 55 c CA -1.368 54.935 56.329 -0.043 0.000 2.056 55 c CB -0.098 42.407 42.510 -0.009 0.000 2.506 55 c HN 0.663 nan 8.230 nan 0.000 0.560 56 P HA 0.136 nan 4.420 nan 0.000 0.270 56 P C -0.200 176.905 177.300 -0.325 0.000 1.223 56 P CA 0.361 63.349 63.100 -0.185 0.000 0.785 56 P CB 0.238 31.834 31.700 -0.173 0.000 0.923 57 N N -0.238 118.319 118.700 -0.239 0.000 2.782 57 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 57 N C -0.361 175.099 175.510 -0.083 0.000 1.101 57 N CA 0.794 53.706 53.050 -0.230 0.000 0.764 57 N CB -2.086 36.104 38.487 -0.496 0.000 1.122 57 N HN 0.464 nan 8.380 nan 0.000 0.561 58 N N -1.243 117.441 118.700 -0.027 0.000 2.725 58 N HA -0.223 4.516 4.740 -0.000 0.000 0.249 58 N C -0.709 174.918 175.510 0.196 0.000 1.103 58 N CA 1.129 54.239 53.050 0.101 0.000 0.707 58 N CB -1.614 36.967 38.487 0.156 0.000 1.043 58 N HN 0.701 nan 8.380 nan 0.000 0.553 59 H N -0.990 117.991 119.070 -0.149 0.000 2.607 59 H HA 0.272 4.827 4.556 -0.000 0.000 0.367 59 H C 0.399 175.637 175.328 -0.150 0.000 1.181 59 H CA -0.307 55.460 56.048 -0.468 0.000 1.402 59 H CB 0.926 30.377 29.762 -0.519 0.000 1.474 59 H HN 0.148 nan 8.280 nan 0.000 0.596 60 c N 1.756 120.356 118.600 0.001 0.000 2.463 60 c HA 0.115 4.685 4.570 -0.000 0.000 0.380 60 c C 0.652 174.828 174.090 0.144 0.000 1.264 60 c CA -0.633 55.788 56.329 0.154 0.000 2.161 60 c CB -0.064 42.601 42.510 0.257 0.000 2.515 60 c HN 0.720 nan 8.230 nan 0.000 0.565 61 c N 4.982 123.662 118.600 0.133 0.000 2.246 61 c HA 0.519 5.089 4.570 -0.000 0.000 0.329 61 c C 0.983 175.160 174.090 0.145 0.000 1.221 61 c CA -0.319 56.091 56.329 0.134 0.000 1.697 61 c CB -1.418 41.137 42.510 0.074 0.000 2.312 61 c HN 1.053 nan 8.230 nan 0.000 0.509 62 S N 4.395 120.230 115.700 0.225 0.000 2.584 62 S HA 0.060 4.529 4.470 -0.000 0.000 0.270 62 S C 1.221 175.834 174.600 0.021 0.000 1.346 62 S CA 0.347 58.609 58.200 0.103 0.000 1.018 62 S CB 0.687 63.925 63.200 0.062 0.000 0.899 62 S HN 0.930 nan 8.310 nan 0.000 0.542 63 Q N 0.794 120.518 119.800 -0.127 0.000 2.364 63 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 63 Q C 0.615 176.479 176.000 -0.227 0.000 0.977 63 Q CA 1.530 57.199 55.803 -0.223 0.000 0.885 63 Q CB -0.629 27.892 28.738 -0.362 0.000 0.941 63 Q HN 0.931 nan 8.270 nan 0.000 0.464 64 Y N 0.480 120.813 120.300 0.055 0.000 2.461 64 Y HA 0.318 4.868 4.550 -0.000 0.000 0.277 64 Y C 1.186 177.175 175.900 0.148 0.000 1.182 64 Y CA 0.048 58.218 58.100 0.116 0.000 1.276 64 Y CB 0.593 39.138 38.460 0.142 0.000 1.087 64 Y HN 0.281 nan 8.280 nan 0.000 0.519 65 G N 1.123 110.027 108.800 0.173 0.000 2.298 65 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 65 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 65 G C -0.471 174.359 174.900 -0.116 0.000 1.075 65 G CA -0.120 45.003 45.100 0.038 0.000 0.960 65 G HN 0.505 nan 8.290 nan 0.000 0.502 66 H N -1.600 117.575 119.070 0.176 0.000 2.747 66 H HA 0.530 5.086 4.556 0.000 0.000 0.371 66 H C -0.061 175.416 175.328 0.249 0.000 1.161 66 H CA -0.218 55.959 56.048 0.215 0.000 1.167 66 H CB 1.967 31.916 29.762 0.311 0.000 1.732 66 H HN 0.295 nan 8.280 nan 0.000 0.544 67 c N 1.304 120.055 118.600 0.251 0.000 2.370 67 c HA 0.809 5.378 4.570 -0.000 0.000 0.354 67 c C 1.068 175.008 174.090 -0.249 0.000 1.218 67 c CA 0.002 56.382 56.329 0.085 0.000 2.154 67 c CB 0.666 43.220 42.510 0.073 0.000 2.391 67 c HN 1.011 nan 8.230 nan 0.000 0.540 68 G N 1.021 109.516 108.800 -0.508 0.000 2.323 68 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 68 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 68 G C -2.031 172.370 174.900 -0.833 0.000 1.278 68 G CA -0.358 44.062 45.100 -1.134 0.000 0.860 68 G HN 0.357 nan 8.290 nan 0.000 0.504 69 F N 0.183 119.831 119.950 -0.504 0.000 2.599 69 F HA 0.857 5.383 4.527 -0.000 0.000 0.311 69 F C 0.725 176.557 175.800 0.053 0.000 1.076 69 F CA -0.049 57.858 58.000 -0.155 0.000 0.937 69 F CB 1.926 40.815 39.000 -0.185 0.000 1.282 69 F HN 1.838 nan 8.300 nan 0.000 0.460 70 G N 0.497 109.494 108.800 0.328 0.000 2.555 70 G HA2 0.374 4.334 3.960 -0.000 0.000 0.686 70 G HA3 0.374 4.334 3.960 -0.000 0.000 0.686 70 G C 0.489 175.517 174.900 0.212 0.000 1.275 70 G CA -0.144 45.089 45.100 0.221 0.000 0.871 70 G HN 1.249 nan 8.290 nan 0.000 0.603 71 A N -0.248 122.642 122.820 0.116 0.000 1.940 71 A HA -0.120 4.199 4.320 -0.000 0.000 0.221 71 A C 2.119 179.720 177.584 0.029 0.000 1.190 71 A CA 2.833 54.906 52.037 0.060 0.000 0.647 71 A CB -0.572 18.448 19.000 0.034 0.000 0.821 71 A HN 1.057 nan 8.150 nan 0.000 0.457 72 E N -1.637 118.561 120.200 -0.004 0.000 2.153 72 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 72 E C 1.554 177.955 176.600 -0.332 0.000 0.988 72 E CA 1.525 57.813 56.400 -0.187 0.000 0.811 72 E CB -0.301 29.196 29.700 -0.340 0.000 0.746 72 E HN 0.853 nan 8.360 nan 0.000 0.466 73 Y N -2.070 118.271 120.300 0.069 0.000 2.422 73 Y HA 0.078 4.628 4.550 -0.001 0.000 0.291 73 Y C 2.006 177.949 175.900 0.072 0.000 1.144 73 Y CA 0.380 58.524 58.100 0.074 0.000 1.208 73 Y CB 0.057 38.562 38.460 0.075 0.000 1.195 73 Y HN 0.030 nan 8.280 nan 0.000 0.535 74 c N -0.067 118.673 118.600 0.234 0.000 2.696 74 c HA 0.413 4.983 4.570 -0.000 0.000 0.264 74 c C 1.819 175.951 174.090 0.071 0.000 1.288 74 c CA 0.011 56.433 56.329 0.155 0.000 1.717 74 c CB -1.379 41.229 42.510 0.163 0.000 1.893 74 c HN 0.527 nan 8.230 nan 0.000 0.577 75 G N 0.501 109.328 108.800 0.044 0.000 2.504 75 G HA2 0.492 4.452 3.960 -0.000 0.000 0.257 75 G HA3 0.492 4.452 3.960 -0.000 0.000 0.257 75 G C 0.177 175.069 174.900 -0.015 0.000 1.451 75 G CA 0.319 45.423 45.100 0.007 0.000 1.059 75 G HN 0.550 nan 8.290 nan 0.000 0.550 76 A N -2.047 120.755 122.820 -0.029 0.000 2.531 76 A HA 0.483 4.803 4.320 -0.000 0.000 0.236 76 A C 1.626 179.168 177.584 -0.070 0.000 1.062 76 A CA 1.458 53.470 52.037 -0.043 0.000 0.760 76 A CB -0.497 18.478 19.000 -0.041 0.000 0.995 76 A HN 2.515 nan 8.150 nan 0.000 0.501 77 G N -0.055 108.701 108.800 -0.073 0.000 2.253 77 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 77 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 77 G C 0.880 175.733 174.900 -0.079 0.000 0.998 77 G CA 0.447 45.482 45.100 -0.108 0.000 0.621 77 G HN 1.964 nan 8.290 nan 0.000 0.524 78 c N 2.682 121.256 118.600 -0.043 0.000 2.419 78 c HA 0.419 4.989 4.570 -0.000 0.000 0.398 78 c C 1.899 175.989 174.090 0.001 0.000 1.498 78 c CA 1.155 57.483 56.329 -0.003 0.000 1.494 78 c CB -0.312 42.213 42.510 0.025 0.000 2.485 78 c HN 0.677 nan 8.230 nan 0.000 0.608 79 Q N 4.839 124.646 119.800 0.011 0.000 2.220 79 Q HA 0.475 4.814 4.340 -0.000 0.000 0.205 79 Q C 0.444 176.458 176.000 0.024 0.000 0.865 79 Q CA 0.236 56.045 55.803 0.011 0.000 0.960 79 Q CB 0.485 29.224 28.738 0.001 0.000 1.097 79 Q HN 0.921 nan 8.270 nan 0.000 0.493 80 G N -1.008 107.816 108.800 0.038 0.000 2.355 80 G HA2 0.458 4.417 3.960 -0.000 0.000 0.296 80 G HA3 0.458 4.417 3.960 -0.000 0.000 0.296 80 G C -0.448 174.490 174.900 0.063 0.000 1.507 80 G CA 0.040 45.165 45.100 0.041 0.000 0.823 80 G HN 0.628 nan 8.290 nan 0.000 0.569 81 G N -0.168 108.668 108.800 0.061 0.000 2.698 81 G HA2 0.181 4.141 3.960 -0.000 0.000 0.225 81 G HA3 0.181 4.141 3.960 -0.000 0.000 0.225 81 G C -2.275 172.679 174.900 0.090 0.000 1.345 81 G CA 0.091 45.250 45.100 0.097 0.000 0.871 81 G HN 1.197 nan 8.290 nan 0.000 0.540 82 P HA 0.334 nan 4.420 nan 0.000 0.225 82 P C 0.672 178.008 177.300 0.059 0.000 1.768 82 P CA -0.273 62.868 63.100 0.070 0.000 0.943 82 P CB -0.715 31.029 31.700 0.073 0.000 1.936 83 c N 1.141 119.770 118.600 0.048 0.000 2.641 83 c HA 0.016 4.586 4.570 -0.000 0.000 0.412 83 c C 2.415 176.505 174.090 0.000 0.000 1.312 83 c CA 0.045 56.394 56.329 0.034 0.000 1.838 83 c CB -0.666 41.853 42.510 0.015 0.000 2.682 83 c HN 0.471 nan 8.230 nan 0.000 0.627 84 R N 1.276 121.778 120.500 0.002 0.000 2.148 84 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 84 R C 0.878 177.154 176.300 -0.041 0.000 1.103 84 R CA 1.038 57.128 56.100 -0.017 0.000 0.983 84 R CB -0.061 30.236 30.300 -0.005 0.000 0.874 84 R HN 0.833 nan 8.270 nan 0.000 0.451 85 A N 1.358 124.151 122.820 -0.045 0.000 2.331 85 A HA 0.146 4.465 4.320 -0.000 0.000 0.283 85 A C -0.766 176.748 177.584 -0.117 0.000 1.142 85 A CA -0.714 51.280 52.037 -0.072 0.000 0.812 85 A CB 0.409 19.379 19.000 -0.051 0.000 1.074 85 A HN 0.098 nan 8.150 nan 0.000 0.497 86 D N 1.530 121.805 120.400 -0.209 0.000 2.571 86 D HA 0.050 4.690 4.640 -0.000 0.000 0.231 86 D C 0.118 176.267 176.300 -0.252 0.000 1.133 86 D CA 0.982 54.757 54.000 -0.376 0.000 0.862 86 D CB 0.486 40.785 40.800 -0.834 0.000 1.179 86 D HN 0.254 nan 8.370 nan 0.000 0.474 87 I N 2.344 122.829 120.570 -0.143 0.000 2.336 87 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 87 I C 0.810 177.035 176.117 0.180 0.000 0.991 87 I CA -0.711 60.597 61.300 0.014 0.000 1.227 87 I CB 1.030 39.042 38.000 0.020 0.000 1.366 87 I HN 0.184 nan 8.210 nan 0.000 0.466 88 K N 5.621 126.162 120.400 0.236 0.000 2.090 88 K HA 0.840 5.160 4.320 -0.000 0.000 0.249 88 K C -0.287 176.426 176.600 0.189 0.000 0.995 88 K CA -0.557 55.935 56.287 0.342 0.000 0.914 88 K CB 1.620 34.309 32.500 0.315 0.000 1.057 88 K HN 0.827 nan 8.250 nan 0.000 0.462 89 c N -2.739 115.952 118.600 0.151 0.000 3.167 89 c HA 0.825 5.395 4.570 -0.000 0.000 0.348 89 c C 0.520 174.636 174.090 0.044 0.000 1.394 89 c CA -0.213 56.166 56.329 0.083 0.000 1.204 89 c CB 0.104 42.666 42.510 0.087 0.000 1.467 89 c HN 1.350 nan 8.230 nan 0.000 0.446 90 G N 0.873 109.683 108.800 0.017 0.000 2.642 90 G HA2 0.007 3.967 3.960 -0.000 0.000 0.231 90 G HA3 0.007 3.967 3.960 -0.000 0.000 0.231 90 G C 0.686 175.580 174.900 -0.010 0.000 1.338 90 G CA 0.562 45.657 45.100 -0.009 0.000 0.883 90 G HN 2.102 nan 8.290 nan 0.000 0.570 91 S N -0.074 115.613 115.700 -0.022 0.000 2.420 91 S HA -0.138 4.332 4.470 -0.000 0.000 0.237 91 S C 1.798 176.393 174.600 -0.008 0.000 1.023 91 S CA 2.427 60.617 58.200 -0.017 0.000 0.991 91 S CB -0.186 62.999 63.200 -0.025 0.000 0.792 91 S HN 0.616 nan 8.310 nan 0.000 0.488 92 Q N 1.250 121.045 119.800 -0.008 0.000 2.294 92 Q HA 0.258 4.597 4.340 -0.000 0.000 0.256 92 Q C 0.109 176.121 176.000 0.020 0.000 0.907 92 Q CA -0.067 55.737 55.803 0.000 0.000 0.954 92 Q CB -0.062 28.665 28.738 -0.018 0.000 1.102 92 Q HN 0.433 nan 8.270 nan 0.000 0.429 93 S N -3.325 112.387 115.700 0.021 0.000 4.108 93 S HA 0.292 4.762 4.470 -0.000 0.000 0.081 93 S C 0.406 175.018 174.600 0.021 0.000 0.860 93 S CA -0.584 57.635 58.200 0.032 0.000 0.837 93 S CB -0.764 62.468 63.200 0.055 0.000 0.956 93 S HN 0.607 nan 8.310 nan 0.000 0.739 94 G N 0.491 109.298 108.800 0.012 0.000 2.371 94 G HA2 0.208 4.167 3.960 -0.000 0.000 0.299 94 G HA3 0.208 4.167 3.960 -0.000 0.000 0.299 94 G C 1.575 176.475 174.900 0.001 0.000 1.014 94 G CA 0.808 45.911 45.100 0.006 0.000 1.097 94 G HN 2.343 nan 8.290 nan 0.000 0.512 95 G N -0.931 107.867 108.800 -0.003 0.000 2.186 95 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.266 95 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.266 95 G C 0.700 175.594 174.900 -0.009 0.000 0.982 95 G CA 1.236 46.330 45.100 -0.011 0.000 0.670 95 G HN 1.050 nan 8.290 nan 0.000 0.533 96 K N -0.163 120.238 120.400 0.002 0.000 2.550 96 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 96 K C 0.740 177.343 176.600 0.004 0.000 0.987 96 K CA 0.353 56.644 56.287 0.007 0.000 1.048 96 K CB 0.098 32.612 32.500 0.023 0.000 0.879 96 K HN 0.337 nan 8.250 nan 0.000 0.491 97 L N 3.121 124.341 121.223 -0.004 0.000 2.344 97 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 97 L C -0.002 176.872 176.870 0.006 0.000 1.035 97 L CA -1.017 53.816 54.840 -0.012 0.000 0.807 97 L CB 1.635 43.670 42.059 -0.040 0.000 1.237 97 L HN 0.673 nan 8.230 nan 0.000 0.442 98 c N 2.467 121.075 118.600 0.013 0.000 2.605 98 c HA 0.317 4.887 4.570 -0.000 0.000 0.404 98 c C -1.612 172.486 174.090 0.013 0.000 1.284 98 c CA -0.869 55.475 56.329 0.024 0.000 2.199 98 c CB -0.063 42.467 42.510 0.034 0.000 2.647 98 c HN 0.518 nan 8.230 nan 0.000 0.604 99 P HA 0.139 nan 4.420 nan 0.000 0.276 99 P C -0.265 177.045 177.300 0.016 0.000 1.244 99 P CA 0.102 63.210 63.100 0.012 0.000 0.801 99 P CB 0.359 32.067 31.700 0.014 0.000 1.006 100 N N 1.052 119.763 118.700 0.018 0.000 2.708 100 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 100 N C -0.045 175.486 175.510 0.035 0.000 1.097 100 N CA 1.064 54.127 53.050 0.022 0.000 0.710 100 N CB -1.801 36.696 38.487 0.016 0.000 1.032 100 N HN 0.536 nan 8.380 nan 0.000 0.551 101 N N -3.003 115.728 118.700 0.051 0.000 2.878 101 N HA -0.221 4.519 4.740 -0.000 0.000 0.247 101 N C -0.396 175.154 175.510 0.066 0.000 1.021 101 N CA 0.711 53.814 53.050 0.089 0.000 0.873 101 N CB -1.134 37.417 38.487 0.106 0.000 1.128 101 N HN 0.312 nan 8.380 nan 0.000 0.571 102 L N 0.807 122.051 121.223 0.036 0.000 2.483 102 L HA 0.065 4.405 4.340 -0.000 0.000 0.275 102 L C 0.919 177.817 176.870 0.047 0.000 1.220 102 L CA 0.271 55.122 54.840 0.018 0.000 0.833 102 L CB 0.437 42.489 42.059 -0.011 0.000 1.102 102 L HN 0.201 nan 8.230 nan 0.000 0.490 103 c N 1.393 120.030 118.600 0.062 0.000 2.466 103 c HA 0.304 4.874 4.570 -0.000 0.000 0.379 103 c C 0.374 174.553 174.090 0.148 0.000 1.251 103 c CA -1.137 55.256 56.329 0.106 0.000 2.263 103 c CB 0.516 43.115 42.510 0.149 0.000 2.511 103 c HN 0.816 nan 8.230 nan 0.000 0.573 104 c N 4.477 123.146 118.600 0.115 0.000 2.239 104 c HA 0.541 5.111 4.570 -0.000 0.000 0.325 104 c C 1.018 175.150 174.090 0.071 0.000 1.231 104 c CA -0.271 56.128 56.329 0.116 0.000 1.652 104 c CB -1.237 41.302 42.510 0.048 0.000 2.284 104 c HN 1.102 nan 8.230 nan 0.000 0.499 105 S N 4.171 119.948 115.700 0.129 0.000 2.617 105 S HA 0.053 4.523 4.470 -0.000 0.000 0.255 105 S C 1.166 175.556 174.600 -0.350 0.000 1.318 105 S CA 0.056 58.189 58.200 -0.112 0.000 0.978 105 S CB 0.365 63.450 63.200 -0.191 0.000 0.961 105 S HN 0.897 nan 8.310 nan 0.000 0.582 106 Q N 0.005 119.366 119.800 -0.731 0.000 2.061 106 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 106 Q C 1.705 177.112 176.000 -0.990 0.000 0.984 106 Q CA 2.094 57.282 55.803 -1.024 0.000 0.846 106 Q CB -0.317 27.500 28.738 -1.535 0.000 0.902 106 Q HN 0.901 nan 8.270 nan 0.000 0.421 107 W N -0.481 120.727 121.300 -0.153 0.000 2.538 107 W HA 0.063 4.723 4.660 -0.000 0.000 0.254 107 W C 1.208 177.501 176.519 -0.377 0.000 1.249 107 W CA 0.096 57.287 57.345 -0.256 0.000 1.253 107 W CB -0.110 29.166 29.460 -0.306 0.000 1.130 107 W HN 0.404 nan 8.180 nan 0.000 0.618 108 G N -0.925 107.790 108.800 -0.142 0.000 2.164 108 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.212 108 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.212 108 G C -0.627 174.273 174.900 0.001 0.000 1.031 108 G CA -0.805 44.227 45.100 -0.113 0.000 0.730 108 G HN 0.065 nan 8.290 nan 0.000 0.501 109 F N -0.097 119.972 119.950 0.198 0.000 2.532 109 F HA 0.614 5.140 4.527 -0.001 0.000 0.321 109 F C 0.825 176.810 175.800 0.308 0.000 1.089 109 F CA -2.128 56.025 58.000 0.254 0.000 0.926 109 F CB 1.429 40.632 39.000 0.338 0.000 1.168 109 F HN 0.129 nan 8.300 nan 0.000 0.459 110 c N 2.099 120.927 118.600 0.381 0.000 2.514 110 c HA 0.810 5.380 4.570 -0.000 0.000 0.392 110 c C 0.789 174.797 174.090 -0.136 0.000 1.294 110 c CA 0.014 56.431 56.329 0.146 0.000 1.957 110 c CB -0.360 42.192 42.510 0.070 0.000 2.541 110 c HN 1.001 nan 8.230 nan 0.000 0.569 111 G N 2.541 111.122 108.800 -0.364 0.000 2.428 111 G HA2 0.570 4.530 3.960 -0.000 0.000 0.304 111 G HA3 0.570 4.530 3.960 -0.000 0.000 0.304 111 G C -2.374 172.197 174.900 -0.549 0.000 1.303 111 G CA -0.372 44.104 45.100 -1.039 0.000 0.825 111 G HN 0.430 nan 8.290 nan 0.000 0.484 112 L N 0.179 121.112 121.223 -0.484 0.000 2.455 112 L HA 0.908 5.248 4.340 -0.000 0.000 0.264 112 L C 0.494 177.423 176.870 0.098 0.000 0.968 112 L CA 0.723 55.523 54.840 -0.066 0.000 0.827 112 L CB 1.361 43.382 42.059 -0.063 0.000 1.317 112 L HN 2.227 nan 8.230 nan 0.000 0.407 113 G N 1.312 110.226 108.800 0.190 0.000 2.355 113 G HA2 0.077 4.037 3.960 -0.000 0.000 0.619 113 G HA3 0.077 4.037 3.960 -0.000 0.000 0.619 113 G C 0.424 175.454 174.900 0.216 0.000 1.337 113 G CA -0.167 45.055 45.100 0.203 0.000 0.993 113 G HN 0.627 nan 8.290 nan 0.000 0.599 114 S N 0.020 115.803 115.700 0.139 0.000 2.378 114 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 114 S C 1.826 176.462 174.600 0.059 0.000 1.052 114 S CA 2.505 60.756 58.200 0.084 0.000 1.084 114 S CB -0.411 62.825 63.200 0.060 0.000 0.950 114 S HN 0.776 nan 8.310 nan 0.000 0.440 115 E N 0.528 120.755 120.200 0.045 0.000 2.333 115 E HA 0.004 4.354 4.350 -0.000 0.000 0.198 115 E C 1.295 177.667 176.600 -0.380 0.000 1.007 115 E CA 0.941 57.245 56.400 -0.160 0.000 0.845 115 E CB -0.302 29.242 29.700 -0.260 0.000 0.766 115 E HN 0.679 nan 8.360 nan 0.000 0.507 116 F N -1.897 118.086 119.950 0.056 0.000 2.490 116 F HA 0.112 4.638 4.527 -0.001 0.000 0.280 116 F C 1.872 177.672 175.800 0.001 0.000 1.030 116 F CA 0.041 58.065 58.000 0.040 0.000 1.367 116 F CB -0.189 38.849 39.000 0.063 0.000 1.131 116 F HN 0.008 nan 8.300 nan 0.000 0.632 117 c N 0.184 118.906 118.600 0.203 0.000 2.512 117 c HA 0.317 4.887 4.570 -0.000 0.000 0.276 117 c C 2.045 176.162 174.090 0.046 0.000 1.368 117 c CA 0.205 56.599 56.329 0.109 0.000 1.755 117 c CB -1.530 41.046 42.510 0.110 0.000 2.008 117 c HN 0.439 nan 8.230 nan 0.000 0.511 118 G N 0.087 108.905 108.800 0.029 0.000 2.486 118 G HA2 0.422 4.382 3.960 -0.000 0.000 0.272 118 G HA3 0.422 4.382 3.960 -0.000 0.000 0.272 118 G C 0.405 175.284 174.900 -0.034 0.000 1.426 118 G CA 0.312 45.413 45.100 0.002 0.000 1.058 118 G HN 0.581 nan 8.290 nan 0.000 0.531 119 G N -1.917 106.859 108.800 -0.040 0.000 2.341 119 G HA2 0.434 4.394 3.960 -0.000 0.000 0.231 119 G HA3 0.434 4.394 3.960 -0.000 0.000 0.231 119 G C 1.396 176.220 174.900 -0.127 0.000 1.206 119 G CA 0.821 45.883 45.100 -0.064 0.000 0.865 119 G HN 2.067 nan 8.290 nan 0.000 0.515 120 G N 0.263 108.977 108.800 -0.143 0.000 2.245 120 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 120 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 120 G C 1.222 175.996 174.900 -0.210 0.000 0.985 120 G CA 0.984 45.949 45.100 -0.225 0.000 0.625 120 G HN 1.850 nan 8.290 nan 0.000 0.536 121 c N 1.502 120.018 118.600 -0.140 0.000 2.437 121 c HA 0.359 4.929 4.570 -0.000 0.000 0.399 121 c C 2.004 176.050 174.090 -0.074 0.000 1.478 121 c CA 1.293 57.573 56.329 -0.083 0.000 1.538 121 c CB -0.025 42.472 42.510 -0.021 0.000 2.506 121 c HN 0.643 nan 8.230 nan 0.000 0.603 122 Q N 3.063 122.822 119.800 -0.067 0.000 2.373 122 Q HA 0.174 4.514 4.340 -0.000 0.000 0.210 122 Q C 0.699 176.674 176.000 -0.041 0.000 0.913 122 Q CA 0.784 56.550 55.803 -0.062 0.000 0.911 122 Q CB 0.234 28.930 28.738 -0.070 0.000 1.040 122 Q HN 0.930 nan 8.270 nan 0.000 0.521 123 S N -1.765 113.922 115.700 -0.022 0.000 2.615 123 S HA 0.639 5.109 4.470 -0.000 0.000 0.268 123 S C 0.008 174.610 174.600 0.004 0.000 1.146 123 S CA -0.331 57.847 58.200 -0.036 0.000 0.818 123 S CB 1.401 64.563 63.200 -0.063 0.000 1.111 123 S HN 0.490 nan 8.310 nan 0.000 0.465 124 G N 0.970 109.764 108.800 -0.009 0.000 2.584 124 G HA2 0.318 4.278 3.960 -0.000 0.000 0.229 124 G HA3 0.318 4.278 3.960 -0.000 0.000 0.229 124 G C 0.500 175.531 174.900 0.219 0.000 1.320 124 G CA -0.050 45.111 45.100 0.100 0.000 0.891 124 G HN 2.187 nan 8.290 nan 0.000 0.573 125 A N -0.488 122.431 122.820 0.165 0.000 2.478 125 A HA 0.445 4.765 4.320 -0.000 0.000 0.239 125 A C 1.310 178.938 177.584 0.074 0.000 1.480 125 A CA 1.032 53.132 52.037 0.106 0.000 1.308 125 A CB -1.451 17.579 19.000 0.050 0.000 0.899 125 A HN 1.588 nan 8.150 nan 0.000 0.600 126 c N 0.618 119.269 118.600 0.085 0.000 2.641 126 c HA 0.181 4.751 4.570 -0.000 0.000 0.412 126 c C 1.930 176.041 174.090 0.036 0.000 1.312 126 c CA 0.707 57.069 56.329 0.055 0.000 1.838 126 c CB -0.133 42.402 42.510 0.042 0.000 2.682 126 c HN 0.823 nan 8.230 nan 0.000 0.627 127 S N -0.385 115.332 115.700 0.028 0.000 2.574 127 S HA 0.021 4.491 4.470 -0.000 0.000 0.242 127 S C 1.043 175.652 174.600 0.015 0.000 0.982 127 S CA 0.249 58.460 58.200 0.019 0.000 0.977 127 S CB -0.375 62.839 63.200 0.023 0.000 0.814 127 S HN 0.934 nan 8.310 nan 0.000 0.464 128 T N -1.944 112.618 114.554 0.013 0.000 2.978 128 T HA 0.080 4.430 4.350 -0.000 0.000 0.262 128 T C 0.499 175.206 174.700 0.012 0.000 1.063 128 T CA 0.634 62.738 62.100 0.008 0.000 1.140 128 T CB -0.743 68.124 68.868 -0.001 0.000 0.886 128 T HN 0.367 nan 8.240 nan 0.000 0.470 129 D N 1.259 121.669 120.400 0.016 0.000 2.746 129 D HA -0.133 4.507 4.640 -0.000 0.000 0.241 129 D C -0.500 175.815 176.300 0.024 0.000 1.140 129 D CA 0.378 54.392 54.000 0.022 0.000 0.707 129 D CB -1.370 39.445 40.800 0.025 0.000 1.034 129 D HN 0.564 nan 8.370 nan 0.000 0.423 130 K N 0.945 121.358 120.400 0.022 0.000 2.258 130 K HA 0.305 4.625 4.320 -0.000 0.000 0.264 130 K C -2.032 174.585 176.600 0.029 0.000 1.007 130 K CA -1.052 55.246 56.287 0.019 0.000 0.941 130 K CB 0.528 33.035 32.500 0.011 0.000 0.966 130 K HN 0.211 nan 8.250 nan 0.000 0.480 131 P HA 0.153 nan 4.420 nan 0.000 0.290 131 P C -0.551 176.767 177.300 0.029 0.000 1.276 131 P CA -0.608 62.511 63.100 0.032 0.000 0.808 131 P CB 0.605 32.320 31.700 0.025 0.000 0.966 132 c N 0.495 119.117 118.600 0.037 0.000 2.630 132 c HA 1.022 5.592 4.570 -0.000 0.000 0.346 132 c C 0.662 174.771 174.090 0.032 0.000 1.245 132 c CA 0.233 56.581 56.329 0.033 0.000 1.804 132 c CB 0.669 43.206 42.510 0.044 0.000 2.279 132 c HN 0.960 nan 8.230 nan 0.000 0.498 133 G N -0.284 108.532 108.800 0.026 0.000 2.549 133 G HA2 0.373 4.333 3.960 -0.000 0.000 0.404 133 G HA3 0.373 4.333 3.960 -0.000 0.000 0.404 133 G C 0.384 175.294 174.900 0.017 0.000 1.292 133 G CA 0.488 45.603 45.100 0.024 0.000 0.935 133 G HN 1.829 nan 8.290 nan 0.000 0.512 134 K N -1.036 119.373 120.400 0.015 0.000 2.089 134 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 134 K C 2.052 178.658 176.600 0.010 0.000 1.048 134 K CA 2.771 59.065 56.287 0.011 0.000 0.926 134 K CB -0.776 31.730 32.500 0.010 0.000 0.714 134 K HN 0.656 nan 8.250 nan 0.000 0.448 135 D N -0.903 119.504 120.400 0.012 0.000 2.347 135 D HA 0.184 4.824 4.640 -0.000 0.000 0.215 135 D C 0.504 176.810 176.300 0.010 0.000 0.976 135 D CA 1.072 55.078 54.000 0.010 0.000 0.884 135 D CB 0.362 41.169 40.800 0.012 0.000 0.915 135 D HN 0.510 nan 8.370 nan 0.000 0.526 136 A N -0.598 122.229 122.820 0.011 0.000 3.248 136 A HA 0.577 4.897 4.320 -0.000 0.000 0.315 136 A C 1.312 178.900 177.584 0.007 0.000 0.974 136 A CA 0.018 52.060 52.037 0.010 0.000 0.939 136 A CB -0.039 18.969 19.000 0.013 0.000 1.061 136 A HN 0.073 nan 8.150 nan 0.000 0.481 137 G N -0.064 108.740 108.800 0.005 0.000 2.205 137 G HA2 0.024 3.984 3.960 -0.000 0.000 0.269 137 G HA3 0.024 3.984 3.960 -0.000 0.000 0.269 137 G C 1.635 176.538 174.900 0.004 0.000 0.977 137 G CA 1.221 46.323 45.100 0.003 0.000 0.652 137 G HN 2.496 nan 8.290 nan 0.000 0.539 138 G N -1.152 107.651 108.800 0.006 0.000 2.130 138 G HA2 0.046 4.006 3.960 -0.000 0.000 0.216 138 G HA3 0.046 4.006 3.960 -0.000 0.000 0.216 138 G C 0.226 175.130 174.900 0.006 0.000 0.999 138 G CA 0.946 46.051 45.100 0.007 0.000 0.686 138 G HN 2.054 nan 8.290 nan 0.000 0.515 139 R N -0.001 120.503 120.500 0.007 0.000 2.442 139 R HA 0.606 4.946 4.340 -0.000 0.000 0.291 139 R C 0.757 177.062 176.300 0.009 0.000 1.069 139 R CA 0.098 56.200 56.100 0.004 0.000 1.022 139 R CB 1.175 31.477 30.300 0.003 0.000 0.976 139 R HN 1.116 nan 8.270 nan 0.000 0.443 140 V N 2.869 122.785 119.914 0.003 0.000 3.134 140 V HA 0.463 4.582 4.120 -0.000 0.000 0.313 140 V C 0.048 176.144 176.094 0.003 0.000 1.069 140 V CA -0.906 61.398 62.300 0.006 0.000 1.048 140 V CB 1.100 32.923 31.823 0.001 0.000 1.119 140 V HN 0.987 nan 8.190 nan 0.000 0.461 141 c N 2.431 121.038 118.600 0.012 0.000 2.500 141 c HA 0.619 5.189 4.570 -0.000 0.000 0.367 141 c C 1.163 175.212 174.090 -0.068 0.000 1.283 141 c CA 0.284 56.620 56.329 0.012 0.000 2.456 141 c CB 0.347 42.909 42.510 0.086 0.000 2.457 141 c HN 1.178 nan 8.230 nan 0.000 0.632 142 T N -1.039 113.437 114.554 -0.130 0.000 2.847 142 T HA 0.333 4.683 4.350 -0.000 0.000 0.279 142 T C 0.262 174.662 174.700 -0.501 0.000 0.984 142 T CA -0.232 61.728 62.100 -0.233 0.000 0.988 142 T CB 0.195 68.955 68.868 -0.180 0.000 1.040 142 T HN 0.803 nan 8.240 nan 0.000 0.528 143 N N 0.224 118.658 118.700 -0.443 0.000 2.778 143 N HA -0.244 4.495 4.740 -0.000 0.000 0.249 143 N C 0.356 175.633 175.510 -0.389 0.000 1.069 143 N CA 0.985 53.709 53.050 -0.544 0.000 0.831 143 N CB -1.806 36.054 38.487 -1.045 0.000 1.142 143 N HN 0.927 nan 8.380 nan 0.000 0.573 144 N N -2.606 115.955 118.700 -0.230 0.000 2.776 144 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 144 N C -1.067 174.468 175.510 0.041 0.000 1.112 144 N CA 0.778 53.787 53.050 -0.069 0.000 0.733 144 N CB -1.120 37.347 38.487 -0.033 0.000 1.097 144 N HN 0.460 nan 8.380 nan 0.000 0.558 145 Y N -0.033 120.246 120.300 -0.035 0.000 2.426 145 Y HA 0.153 4.704 4.550 0.000 0.000 0.344 145 Y C 1.437 177.316 175.900 -0.034 0.000 1.256 145 Y CA -1.002 57.064 58.100 -0.057 0.000 1.451 145 Y CB 0.353 38.757 38.460 -0.094 0.000 1.342 145 Y HN 0.112 nan 8.280 nan 0.000 0.600 146 c N 2.240 120.926 118.600 0.145 0.000 2.435 146 c HA 0.253 4.822 4.570 -0.000 0.000 0.375 146 c C 0.572 174.739 174.090 0.128 0.000 1.281 146 c CA -1.215 55.184 56.329 0.116 0.000 1.963 146 c CB -0.391 42.198 42.510 0.132 0.000 2.490 146 c HN 0.882 nan 8.230 nan 0.000 0.557 147 c N 5.967 124.636 118.600 0.114 0.000 2.225 147 c HA 0.511 5.081 4.570 -0.000 0.000 0.328 147 c C 1.050 175.213 174.090 0.122 0.000 1.187 147 c CA -0.312 56.086 56.329 0.114 0.000 1.665 147 c CB -1.536 41.020 42.510 0.076 0.000 2.253 147 c HN 1.061 nan 8.230 nan 0.000 0.497 148 S N 4.812 120.617 115.700 0.176 0.000 2.589 148 S HA 0.129 4.599 4.470 -0.000 0.000 0.265 148 S C 1.243 175.876 174.600 0.055 0.000 1.342 148 S CA 0.092 58.361 58.200 0.115 0.000 1.005 148 S CB 0.604 63.858 63.200 0.090 0.000 0.909 148 S HN 0.918 nan 8.310 nan 0.000 0.555 149 K N -0.532 119.878 120.400 0.016 0.000 2.280 149 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 149 K C 2.097 178.702 176.600 0.007 0.000 1.047 149 K CA 1.472 57.764 56.287 0.008 0.000 0.942 149 K CB -0.994 31.503 32.500 -0.005 0.000 0.739 149 K HN 0.836 nan 8.250 nan 0.000 0.457 150 W N 1.666 122.968 121.300 0.003 0.000 3.047 150 W HA 0.407 5.067 4.660 -0.000 0.000 0.250 150 W C 1.353 177.889 176.519 0.028 0.000 1.314 150 W CA -0.210 57.139 57.345 0.006 0.000 1.540 150 W CB -0.568 28.885 29.460 -0.013 0.000 1.127 150 W HN 0.501 nan 8.180 nan 0.000 0.679 151 G N 0.451 109.279 108.800 0.046 0.000 2.248 151 G HA2 0.054 4.013 3.960 -0.000 0.000 0.263 151 G HA3 0.054 4.013 3.960 -0.000 0.000 0.263 151 G C -0.113 174.834 174.900 0.078 0.000 1.082 151 G CA 0.368 45.502 45.100 0.056 0.000 0.863 151 G HN 0.931 nan 8.290 nan 0.000 0.495 152 S N -1.452 114.324 115.700 0.127 0.000 2.566 152 S HA 0.707 5.176 4.470 -0.000 0.000 0.298 152 S C 0.202 174.918 174.600 0.193 0.000 1.083 152 S CA -0.452 57.848 58.200 0.166 0.000 0.978 152 S CB 2.026 65.356 63.200 0.217 0.000 1.073 152 S HN 0.596 nan 8.310 nan 0.000 0.491 153 c N 2.028 120.671 118.600 0.071 0.000 2.350 153 c HA 0.970 5.539 4.570 -0.000 0.000 0.348 153 c C 0.938 174.760 174.090 -0.446 0.000 1.260 153 c CA -0.065 56.241 56.329 -0.038 0.000 1.966 153 c CB 0.100 42.648 42.510 0.063 0.000 2.380 153 c HN 1.067 nan 8.230 nan 0.000 0.535 154 G N 2.082 110.483 108.800 -0.664 0.000 2.320 154 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 154 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 154 G C -1.928 172.533 174.900 -0.730 0.000 1.306 154 G CA -0.537 43.796 45.100 -1.278 0.000 0.836 154 G HN 0.617 nan 8.290 nan 0.000 0.517 155 I N 0.671 120.909 120.570 -0.553 0.000 2.499 155 I HA 0.716 4.886 4.170 -0.000 0.000 0.288 155 I C 0.385 176.525 176.117 0.038 0.000 1.048 155 I CA -0.287 60.919 61.300 -0.157 0.000 1.062 155 I CB 1.670 39.574 38.000 -0.159 0.000 1.238 155 I HN 1.374 nan 8.210 nan 0.000 0.426 156 G N 6.623 115.510 108.800 0.145 0.000 2.353 156 G HA2 0.096 4.056 3.960 -0.000 0.000 0.308 156 G HA3 0.096 4.056 3.960 -0.000 0.000 0.308 156 G C -2.825 172.153 174.900 0.130 0.000 1.418 156 G CA -0.597 44.595 45.100 0.153 0.000 0.966 156 G HN 0.322 nan 8.290 nan 0.000 0.638 157 P HA -0.091 nan 4.420 nan 0.000 0.216 157 P C 1.900 179.191 177.300 -0.015 0.000 1.153 157 P CA 2.137 65.248 63.100 0.019 0.000 0.858 157 P CB -0.130 31.571 31.700 0.001 0.000 0.789 158 G N -1.897 106.855 108.800 -0.081 0.000 2.509 158 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 158 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 158 G C 1.046 175.769 174.900 -0.295 0.000 1.124 158 G CA 0.420 45.383 45.100 -0.228 0.000 0.776 158 G HN 0.286 nan 8.290 nan 0.000 0.547 159 Y N -1.337 118.955 120.300 -0.013 0.000 2.559 159 Y HA 0.174 4.724 4.550 -0.001 0.000 0.279 159 Y C 2.597 178.498 175.900 0.002 0.000 1.117 159 Y CA -0.030 58.066 58.100 -0.007 0.000 1.263 159 Y CB 0.066 38.516 38.460 -0.017 0.000 1.230 159 Y HN 0.151 nan 8.280 nan 0.000 0.528 160 c N 0.170 118.867 118.600 0.161 0.000 2.634 160 c HA 0.340 4.910 4.570 -0.000 0.000 0.268 160 c C 1.956 176.078 174.090 0.054 0.000 1.322 160 c CA 0.122 56.510 56.329 0.097 0.000 1.737 160 c CB -1.386 41.176 42.510 0.088 0.000 1.976 160 c HN 0.553 nan 8.230 nan 0.000 0.547 161 G N 0.450 109.272 108.800 0.037 0.000 2.479 161 G HA2 0.426 4.385 3.960 -0.000 0.000 0.275 161 G HA3 0.426 4.385 3.960 -0.000 0.000 0.275 161 G C 0.167 175.072 174.900 0.009 0.000 1.421 161 G CA 0.304 45.411 45.100 0.012 0.000 1.059 161 G HN 0.598 nan 8.290 nan 0.000 0.535 162 A N -1.776 121.043 122.820 -0.002 0.000 2.548 162 A HA 0.502 4.822 4.320 -0.000 0.000 0.247 162 A C 1.484 179.065 177.584 -0.004 0.000 1.067 162 A CA 1.312 53.348 52.037 -0.002 0.000 0.757 162 A CB -0.570 18.426 19.000 -0.007 0.000 0.996 162 A HN 2.520 nan 8.150 nan 0.000 0.504 163 G N 0.521 109.323 108.800 0.002 0.000 2.176 163 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 163 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 163 G C 0.593 175.502 174.900 0.015 0.000 0.986 163 G CA 0.162 45.264 45.100 0.004 0.000 0.643 163 G HN 1.808 nan 8.290 nan 0.000 0.522 164 c N 1.504 120.119 118.600 0.024 0.000 2.651 164 c HA 0.534 5.104 4.570 -0.000 0.000 0.410 164 c C 1.981 176.093 174.090 0.037 0.000 1.372 164 c CA 0.742 57.097 56.329 0.043 0.000 1.707 164 c CB 0.042 42.582 42.510 0.051 0.000 2.501 164 c HN 0.614 nan 8.230 nan 0.000 0.598 165 Q N 3.038 122.864 119.800 0.042 0.000 2.250 165 Q HA 0.128 4.468 4.340 -0.000 0.000 0.200 165 Q C 0.767 176.785 176.000 0.031 0.000 0.941 165 Q CA 0.978 56.801 55.803 0.033 0.000 0.872 165 Q CB 0.171 28.928 28.738 0.032 0.000 0.965 165 Q HN 0.941 nan 8.270 nan 0.000 0.480 166 S N -2.188 113.536 115.700 0.039 0.000 2.615 166 S HA 0.683 5.153 4.470 -0.000 0.000 0.268 166 S C -0.194 174.432 174.600 0.044 0.000 1.146 166 S CA -0.524 57.696 58.200 0.033 0.000 0.818 166 S CB 1.464 64.679 63.200 0.025 0.000 1.111 166 S HN 0.482 nan 8.310 nan 0.000 0.465 167 G N -0.140 108.681 108.800 0.035 0.000 2.500 167 G HA2 0.365 4.324 3.960 -0.000 0.000 0.209 167 G HA3 0.365 4.324 3.960 -0.000 0.000 0.209 167 G C 0.273 175.199 174.900 0.043 0.000 1.283 167 G CA -0.038 45.089 45.100 0.045 0.000 0.960 167 G HN 2.032 nan 8.290 nan 0.000 0.528 168 G N -0.404 108.429 108.800 0.056 0.000 3.401 168 G HA2 0.429 4.389 3.960 -0.000 0.000 0.251 168 G HA3 0.429 4.389 3.960 -0.000 0.000 0.251 168 G C 0.717 175.647 174.900 0.049 0.000 0.960 168 G CA 0.722 45.850 45.100 0.047 0.000 1.900 168 G HN 1.045 nan 8.290 nan 0.000 0.645 169 c N 1.270 119.897 118.600 0.044 0.000 2.662 169 c HA 0.081 4.651 4.570 -0.000 0.000 0.420 169 c C 0.520 174.630 174.090 0.032 0.000 1.314 169 c CA -0.910 55.445 56.329 0.043 0.000 1.963 169 c CB 0.211 42.742 42.510 0.036 0.000 2.686 169 c HN 0.577 nan 8.230 nan 0.000 0.609 170 D N 2.060 122.479 120.400 0.032 0.000 2.493 170 D HA 0.421 5.061 4.640 -0.000 0.000 0.240 170 D C 0.527 176.838 176.300 0.018 0.000 1.142 170 D CA 1.658 55.672 54.000 0.023 0.000 0.872 170 D CB 0.342 41.154 40.800 0.021 0.000 1.173 170 D HN 1.050 nan 8.370 nan 0.000 0.467 171 A N 0.000 122.829 122.820 0.014 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.044 52.037 0.011 0.000 0.836 171 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486