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 3g7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQPDWADEAA NGAHQDAWKS LKARVENVYY MVKATYKNDP VWGNDFTcVG DATA SEQUENCE VMANDVNEDE KSIQAEFLFM NNADTNMQFA TEKVTAVKMY GYNRENAFRY DATA SEQUENCE ETEDGQVFTD VIAYSDDNcD VIYVPGTDGN EEGYELWTTD YDNIPANcLN DATA SEQUENCE KFNEYAVGRE TRDVFTSAcL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.435 175.510 -0.125 0.000 1.280 1 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 1 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 2 Q N 0.287 119.929 119.800 -0.264 0.000 2.534 2 Q HA 0.631 4.966 4.340 -0.007 0.000 0.290 2 Q C -3.132 172.462 176.000 -0.676 0.000 0.991 2 Q CA -1.594 53.868 55.803 -0.568 0.000 0.783 2 Q CB 1.391 29.671 28.738 -0.764 0.000 1.470 2 Q HN 0.043 nan 8.270 nan 0.000 0.406 3 P HA 0.019 nan 4.420 nan 0.000 0.269 3 P C -0.192 176.511 177.300 -0.994 0.000 1.215 3 P CA 0.007 62.419 63.100 -1.146 0.000 0.780 3 P CB 0.476 30.951 31.700 -2.043 0.000 0.898 4 D N 1.038 121.018 120.400 -0.700 0.000 2.264 4 D HA -0.163 4.472 4.640 -0.007 0.000 0.208 4 D C 1.315 177.433 176.300 -0.303 0.000 0.966 4 D CA 1.034 54.801 54.000 -0.390 0.000 0.864 4 D CB -0.880 39.802 40.800 -0.196 0.000 0.933 4 D HN 0.630 nan 8.370 nan 0.000 0.499 5 W N 0.380 121.523 121.300 -0.261 0.000 2.937 5 W HA 0.459 5.115 4.660 -0.006 0.000 0.245 5 W C 0.230 176.714 176.519 -0.058 0.000 1.306 5 W CA -0.081 57.123 57.345 -0.234 0.000 1.470 5 W CB -0.393 28.663 29.460 -0.673 0.000 1.132 5 W HN 0.004 nan 8.180 nan 0.000 0.675 6 A N 2.286 124.939 122.820 -0.279 0.000 3.118 6 A HA 0.118 4.433 4.320 -0.007 0.000 0.256 6 A C -0.702 176.970 177.584 0.146 0.000 1.667 6 A CA 0.134 52.174 52.037 0.004 0.000 1.338 6 A CB -0.794 17.887 19.000 -0.533 0.000 1.127 6 A HN 0.128 nan 8.150 nan 0.000 0.634 7 D N 0.591 121.109 120.400 0.197 0.000 2.454 7 D HA 0.133 4.769 4.640 -0.007 0.000 0.247 7 D C 0.788 177.085 176.300 -0.005 0.000 1.129 7 D CA -0.314 53.717 54.000 0.051 0.000 0.877 7 D CB 0.969 41.795 40.800 0.042 0.000 1.082 7 D HN 0.530 nan 8.370 nan 0.000 0.537 8 E N 2.784 122.777 120.200 -0.345 0.000 2.077 8 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 8 E C 1.629 178.115 176.600 -0.190 0.000 0.989 8 E CA 1.201 57.255 56.400 -0.576 0.000 0.800 8 E CB 0.259 29.322 29.700 -1.061 0.000 0.746 8 E HN 0.529 nan 8.360 nan 0.000 0.452 9 A N 1.112 123.854 122.820 -0.131 0.000 1.877 9 A HA -0.114 4.201 4.320 -0.007 0.000 0.216 9 A C 2.374 179.959 177.584 0.003 0.000 1.186 9 A CA 1.885 53.889 52.037 -0.054 0.000 0.620 9 A CB -0.777 18.198 19.000 -0.043 0.000 0.822 9 A HN 0.416 nan 8.150 nan 0.000 0.443 10 A N -0.356 122.484 122.820 0.034 0.000 1.872 10 A HA -0.107 4.209 4.320 -0.007 0.000 0.214 10 A C 1.722 179.398 177.584 0.153 0.000 1.187 10 A CA 1.652 53.743 52.037 0.090 0.000 0.614 10 A CB -0.452 18.610 19.000 0.103 0.000 0.826 10 A HN 0.691 nan 8.150 nan 0.000 0.442 11 N N -1.664 117.151 118.700 0.191 0.000 2.166 11 N HA 0.138 4.873 4.740 -0.007 0.000 0.213 11 N C 1.511 177.188 175.510 0.277 0.000 1.222 11 N CA 0.339 53.574 53.050 0.310 0.000 0.900 11 N CB 0.369 39.097 38.487 0.402 0.000 1.055 11 N HN 0.390 nan 8.380 nan 0.000 0.515 12 G N 1.274 110.185 108.800 0.186 0.000 2.450 12 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.220 12 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.220 12 G C 1.593 176.548 174.900 0.091 0.000 1.130 12 G CA 0.977 46.195 45.100 0.197 0.000 0.760 12 G HN 0.341 nan 8.290 nan 0.000 0.557 13 A N 0.027 122.817 122.820 -0.050 0.000 2.076 13 A HA -0.039 4.277 4.320 -0.007 0.000 0.220 13 A C 1.673 179.038 177.584 -0.365 0.000 1.160 13 A CA 1.552 53.445 52.037 -0.240 0.000 0.653 13 A CB -0.438 18.331 19.000 -0.384 0.000 0.801 13 A HN 0.581 nan 8.150 nan 0.000 0.455 14 H N -1.702 117.403 119.070 0.059 0.000 2.512 14 H HA 0.338 4.890 4.556 -0.007 0.000 0.276 14 H C -0.080 175.222 175.328 -0.044 0.000 1.126 14 H CA -0.065 55.940 56.048 -0.073 0.000 1.060 14 H CB 0.404 30.091 29.762 -0.125 0.000 1.646 14 H HN 0.528 nan 8.280 nan 0.000 0.571 15 Q N 0.682 120.560 119.800 0.129 0.000 2.227 15 Q HA 0.064 4.400 4.340 -0.007 0.000 0.332 15 Q C -0.779 175.295 176.000 0.124 0.000 0.878 15 Q CA -0.244 55.646 55.803 0.145 0.000 1.120 15 Q CB 1.132 30.032 28.738 0.270 0.000 1.315 15 Q HN 0.207 nan 8.270 nan 0.000 0.414 16 D N 0.482 120.935 120.400 0.087 0.000 2.453 16 D HA 0.232 4.868 4.640 -0.007 0.000 0.223 16 D C 0.756 177.132 176.300 0.127 0.000 1.183 16 D CA -0.078 53.987 54.000 0.108 0.000 0.933 16 D CB 1.078 41.924 40.800 0.077 0.000 1.038 16 D HN 0.370 nan 8.370 nan 0.000 0.513 17 A N 4.754 127.674 122.820 0.168 0.000 1.902 17 A HA -0.155 4.161 4.320 -0.007 0.000 0.217 17 A C 2.098 179.908 177.584 0.376 0.000 1.181 17 A CA 0.636 52.833 52.037 0.268 0.000 0.623 17 A CB -0.920 18.237 19.000 0.261 0.000 0.818 17 A HN 0.814 nan 8.150 nan 0.000 0.443 18 W N 0.742 122.083 121.300 0.070 0.000 2.363 18 W HA -0.167 4.489 4.660 -0.007 0.000 0.296 18 W C 2.109 178.620 176.519 -0.013 0.000 1.212 18 W CA 1.616 58.965 57.345 0.006 0.000 1.260 18 W CB -0.005 29.453 29.460 -0.003 0.000 1.131 18 W HN 0.377 nan 8.180 nan 0.000 0.530 19 K N 0.342 120.730 120.400 -0.021 0.000 2.057 19 K HA -0.167 4.148 4.320 -0.007 0.000 0.207 19 K C 2.137 178.648 176.600 -0.149 0.000 1.049 19 K CA 1.936 58.128 56.287 -0.159 0.000 0.931 19 K CB -0.334 32.137 32.500 -0.049 0.000 0.714 19 K HN -0.053 nan 8.250 nan 0.000 0.440 20 S N 1.261 116.943 115.700 -0.030 0.000 2.368 20 S HA -0.091 4.375 4.470 -0.007 0.000 0.225 20 S C 1.840 176.338 174.600 -0.169 0.000 1.030 20 S CA 0.954 59.131 58.200 -0.038 0.000 0.999 20 S CB -0.168 63.102 63.200 0.118 0.000 0.844 20 S HN 0.264 nan 8.310 nan 0.000 0.459 21 L N 1.178 122.306 121.223 -0.158 0.000 1.994 21 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 21 L C 2.407 179.022 176.870 -0.424 0.000 1.071 21 L CA 1.369 55.968 54.840 -0.401 0.000 0.745 21 L CB -0.426 41.455 42.059 -0.298 0.000 0.892 21 L HN 0.280 nan 8.230 nan 0.000 0.431 22 K N -0.224 119.851 120.400 -0.541 0.000 2.209 22 K HA -0.147 4.169 4.320 -0.007 0.000 0.204 22 K C 2.065 178.476 176.600 -0.316 0.000 1.048 22 K CA 1.143 57.111 56.287 -0.532 0.000 0.940 22 K CB -0.171 31.881 32.500 -0.746 0.000 0.729 22 K HN 0.296 nan 8.250 nan 0.000 0.451 23 A N 1.488 124.151 122.820 -0.261 0.000 1.972 23 A HA -0.167 4.149 4.320 -0.007 0.000 0.219 23 A C 1.919 179.470 177.584 -0.055 0.000 1.169 23 A CA 1.193 53.161 52.037 -0.114 0.000 0.635 23 A CB -0.317 18.663 19.000 -0.035 0.000 0.810 23 A HN 0.222 nan 8.150 nan 0.000 0.446 24 R N -0.715 119.634 120.500 -0.253 0.000 2.285 24 R HA -0.001 4.334 4.340 -0.007 0.000 0.213 24 R C 1.653 177.891 176.300 -0.104 0.000 1.068 24 R CA 0.928 56.928 56.100 -0.168 0.000 1.004 24 R CB -0.281 29.816 30.300 -0.339 0.000 0.873 24 R HN 0.418 nan 8.270 nan 0.000 0.467 25 V N 0.988 120.827 119.914 -0.125 0.000 2.453 25 V HA -0.156 3.959 4.120 -0.007 0.000 0.247 25 V C 1.918 177.978 176.094 -0.056 0.000 1.048 25 V CA 1.588 63.829 62.300 -0.099 0.000 1.049 25 V CB -0.207 31.543 31.823 -0.122 0.000 0.672 25 V HN 0.276 nan 8.190 nan 0.000 0.457 26 E N 0.071 120.248 120.200 -0.037 0.000 2.170 26 E HA 0.081 4.426 4.350 -0.007 0.000 0.191 26 E C 0.332 176.933 176.600 0.001 0.000 0.981 26 E CA 0.382 56.772 56.400 -0.017 0.000 0.830 26 E CB 0.031 29.721 29.700 -0.017 0.000 0.775 26 E HN 0.562 nan 8.360 nan 0.000 0.470 27 N N 0.271 118.991 118.700 0.034 0.000 2.277 27 N HA 0.203 4.939 4.740 -0.007 0.000 0.286 27 N C -0.737 174.795 175.510 0.037 0.000 1.140 27 N CA -0.469 52.591 53.050 0.017 0.000 0.799 27 N CB 3.033 41.513 38.487 -0.012 0.000 1.596 27 N HN -0.217 nan 8.380 nan 0.000 0.473 28 V N 2.000 121.868 119.914 -0.076 0.000 2.655 28 V HA 0.030 4.146 4.120 -0.007 0.000 0.300 28 V C -0.573 175.359 176.094 -0.271 0.000 1.044 28 V CA 0.405 62.577 62.300 -0.214 0.000 1.095 28 V CB -0.494 31.067 31.823 -0.437 0.000 0.952 28 V HN 0.468 nan 8.190 nan 0.000 0.485 29 Y N 3.858 123.975 120.300 -0.303 0.000 2.335 29 Y HA 0.547 5.093 4.550 -0.006 0.000 0.338 29 Y C -0.291 175.571 175.900 -0.064 0.000 0.977 29 Y CA -0.707 57.353 58.100 -0.066 0.000 1.114 29 Y CB 1.382 39.904 38.460 0.104 0.000 1.182 29 Y HN 0.522 nan 8.280 nan 0.000 0.463 30 Y N 3.227 123.638 120.300 0.185 0.000 2.341 30 Y HA 0.341 4.889 4.550 -0.004 0.000 0.337 30 Y C 0.300 176.155 175.900 -0.076 0.000 1.014 30 Y CA -1.048 57.014 58.100 -0.062 0.000 1.111 30 Y CB 1.331 39.586 38.460 -0.342 0.000 1.194 30 Y HN 0.472 nan 8.280 nan 0.000 0.462 31 M N 5.361 124.751 119.600 -0.350 0.000 2.341 31 M HA 0.118 4.594 4.480 -0.007 0.000 0.336 31 M C 0.444 176.578 176.300 -0.276 0.000 1.489 31 M CA -0.147 54.663 55.300 -0.818 0.000 1.278 31 M CB 0.232 32.029 32.600 -1.338 0.000 1.657 31 M HN 0.840 nan 8.290 nan 0.000 0.455 32 V N 2.263 122.069 119.914 -0.179 0.000 2.649 32 V HA 0.176 4.292 4.120 -0.007 0.000 0.248 32 V C 0.516 176.505 176.094 -0.176 0.000 1.054 32 V CA 0.956 63.204 62.300 -0.087 0.000 1.073 32 V CB -0.506 31.291 31.823 -0.044 0.000 0.699 32 V HN 0.754 nan 8.190 nan 0.000 0.463 33 K N -0.174 120.051 120.400 -0.291 0.000 2.532 33 K HA 0.855 5.170 4.320 -0.007 0.000 0.265 33 K C -0.967 175.500 176.600 -0.222 0.000 0.948 33 K CA 0.011 56.123 56.287 -0.292 0.000 0.842 33 K CB 2.622 34.850 32.500 -0.453 0.000 1.392 33 K HN 0.383 nan 8.250 nan 0.000 0.436 34 A N -0.236 122.554 122.820 -0.050 0.000 2.583 34 A HA 0.567 4.882 4.320 -0.007 0.000 0.289 34 A C 0.037 177.754 177.584 0.221 0.000 1.151 34 A CA -0.485 51.624 52.037 0.119 0.000 0.695 34 A CB 1.284 20.157 19.000 -0.212 0.000 1.290 34 A HN 0.752 nan 8.150 nan 0.000 0.419 35 T N -2.457 112.294 114.554 0.329 0.000 3.054 35 T HA 0.419 4.764 4.350 -0.007 0.000 0.255 35 T C 0.073 174.933 174.700 0.267 0.000 1.035 35 T CA 0.813 63.089 62.100 0.293 0.000 0.941 35 T CB -0.788 68.293 68.868 0.354 0.000 1.026 35 T HN 1.166 nan 8.240 nan 0.000 0.533 36 Y N -0.837 119.553 120.300 0.149 0.000 2.602 36 Y HA 0.775 5.321 4.550 -0.006 0.000 0.342 36 Y C 0.558 176.478 175.900 0.033 0.000 1.029 36 Y CA -1.670 56.499 58.100 0.115 0.000 1.080 36 Y CB 1.696 40.252 38.460 0.159 0.000 1.284 36 Y HN -0.297 nan 8.280 nan 0.000 0.485 37 K N 0.241 120.709 120.400 0.113 0.000 2.335 37 K HA 0.240 4.555 4.320 -0.007 0.000 0.195 37 K C -0.595 176.080 176.600 0.126 0.000 1.058 37 K CA 0.234 56.478 56.287 -0.071 0.000 0.988 37 K CB 0.266 32.761 32.500 -0.008 0.000 0.880 37 K HN 0.588 nan 8.250 nan 0.000 0.513 38 N N 1.325 120.302 118.700 0.462 0.000 2.269 38 N HA 0.192 4.928 4.740 -0.007 0.000 0.304 38 N C -1.705 174.109 175.510 0.506 0.000 1.072 38 N CA -0.510 52.821 53.050 0.468 0.000 0.802 38 N CB 2.099 40.728 38.487 0.238 0.000 1.348 38 N HN -0.016 nan 8.380 nan 0.000 0.484 39 D N 0.105 120.635 120.400 0.216 0.000 2.879 39 D HA 0.449 5.084 4.640 -0.007 0.000 0.236 39 D C -1.982 174.162 176.300 -0.259 0.000 1.171 39 D CA -1.788 52.096 54.000 -0.193 0.000 0.868 39 D CB 2.416 42.809 40.800 -0.678 0.000 1.598 39 D HN 0.064 nan 8.370 nan 0.000 0.497 40 P HA -0.129 nan 4.420 nan 0.000 0.218 40 P C 0.956 178.120 177.300 -0.227 0.000 1.148 40 P CA 0.646 63.654 63.100 -0.152 0.000 0.822 40 P CB 0.327 32.032 31.700 0.008 0.000 0.784 41 V N -2.334 117.267 119.914 -0.522 0.000 2.492 41 V HA -0.018 4.098 4.120 -0.007 0.000 0.241 41 V C 1.885 177.647 176.094 -0.553 0.000 1.041 41 V CA 1.083 63.053 62.300 -0.551 0.000 1.057 41 V CB -1.080 30.245 31.823 -0.830 0.000 0.711 41 V HN 0.078 nan 8.190 nan 0.000 0.468 42 W N 0.917 121.763 121.300 -0.757 0.000 2.678 42 W HA 0.491 5.147 4.660 -0.006 0.000 0.256 42 W C 1.319 177.701 176.519 -0.229 0.000 1.280 42 W CA 1.119 57.907 57.345 -0.928 0.000 1.345 42 W CB -1.022 27.800 29.460 -1.064 0.000 1.118 42 W HN 0.432 nan 8.180 nan 0.000 0.629 43 G N 0.296 109.134 108.800 0.062 0.000 2.526 43 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.250 43 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.250 43 G C -0.596 174.462 174.900 0.263 0.000 1.289 43 G CA -0.862 44.342 45.100 0.174 0.000 0.947 43 G HN 0.113 nan 8.290 nan 0.000 0.517 44 N N 1.205 120.028 118.700 0.205 0.000 2.479 44 N HA 0.426 5.162 4.740 -0.007 0.000 0.285 44 N C -0.551 175.045 175.510 0.143 0.000 1.075 44 N CA -0.112 53.044 53.050 0.178 0.000 0.967 44 N CB 0.636 39.188 38.487 0.108 0.000 1.137 44 N HN 0.624 nan 8.380 nan 0.000 0.472 45 D N 1.651 122.094 120.400 0.071 0.000 2.689 45 D HA -0.200 4.436 4.640 -0.007 0.000 0.237 45 D C -0.285 175.965 176.300 -0.083 0.000 1.148 45 D CA 0.819 54.778 54.000 -0.069 0.000 0.656 45 D CB -1.400 39.373 40.800 -0.045 0.000 1.050 45 D HN 0.412 nan 8.370 nan 0.000 0.426 46 F N -0.059 119.903 119.950 0.020 0.000 2.506 46 F HA 0.451 4.975 4.527 -0.006 0.000 0.351 46 F C 1.103 176.878 175.800 -0.041 0.000 1.136 46 F CA -0.251 57.769 58.000 0.035 0.000 1.298 46 F CB 0.579 39.646 39.000 0.111 0.000 1.145 46 F HN -0.024 nan 8.300 nan 0.000 0.593 47 T N -1.638 112.973 114.554 0.096 0.000 2.838 47 T HA 0.440 4.786 4.350 -0.007 0.000 0.292 47 T C -0.436 174.260 174.700 -0.006 0.000 1.113 47 T CA -0.590 61.480 62.100 -0.049 0.000 1.008 47 T CB 0.933 69.715 68.868 -0.144 0.000 1.259 47 T HN 1.328 nan 8.240 nan 0.000 0.520 48 c N 0.308 118.835 118.600 -0.122 0.000 4.454 48 c HA -0.068 4.498 4.570 -0.007 0.000 0.301 48 c C 0.498 174.722 174.090 0.223 0.000 1.366 48 c CA -0.315 55.909 56.329 -0.174 0.000 2.016 48 c CB -3.347 38.942 42.510 -0.368 0.000 1.253 48 c HN 0.851 nan 8.230 nan 0.000 0.770 49 V N 1.064 121.085 119.914 0.178 0.000 2.461 49 V HA 0.724 4.840 4.120 -0.007 0.000 0.275 49 V C 0.997 177.151 176.094 0.100 0.000 1.047 49 V CA 1.126 63.403 62.300 -0.038 0.000 0.955 49 V CB 1.623 33.138 31.823 -0.512 0.000 0.988 49 V HN 0.807 nan 8.190 nan 0.000 0.471 50 G N 2.808 111.687 108.800 0.132 0.000 2.660 50 G HA2 0.689 4.645 3.960 -0.007 0.000 0.294 50 G HA3 0.689 4.645 3.960 -0.007 0.000 0.294 50 G C -1.794 173.159 174.900 0.088 0.000 1.369 50 G CA -0.652 44.475 45.100 0.044 0.000 0.912 50 G HN 0.711 nan 8.290 nan 0.000 0.479 51 V N 1.003 120.903 119.914 -0.023 0.000 2.932 51 V HA 0.845 4.961 4.120 -0.007 0.000 0.307 51 V C -1.355 174.610 176.094 -0.215 0.000 1.147 51 V CA -0.806 61.346 62.300 -0.247 0.000 0.951 51 V CB 2.121 33.661 31.823 -0.473 0.000 1.031 51 V HN 1.040 nan 8.190 nan 0.000 0.426 52 M N 5.669 125.129 119.600 -0.233 0.000 2.572 52 M HA 0.959 5.434 4.480 -0.007 0.000 0.299 52 M C -0.795 175.401 176.300 -0.173 0.000 1.205 52 M CA 0.035 55.241 55.300 -0.156 0.000 0.876 52 M CB 2.092 34.637 32.600 -0.092 0.000 1.728 52 M HN 1.025 nan 8.290 nan 0.000 0.458 53 A N 2.980 125.713 122.820 -0.145 0.000 2.384 53 A HA 0.921 5.237 4.320 -0.007 0.000 0.312 53 A C -1.187 176.344 177.584 -0.087 0.000 1.113 53 A CA -0.426 51.530 52.037 -0.135 0.000 0.779 53 A CB 1.057 19.948 19.000 -0.181 0.000 1.307 53 A HN 1.080 nan 8.150 nan 0.000 0.436 54 N N -0.747 117.917 118.700 -0.061 0.000 3.316 54 N HA 0.480 5.216 4.740 -0.007 0.000 0.300 54 N C -0.961 174.538 175.510 -0.020 0.000 1.567 54 N CA -0.287 52.740 53.050 -0.040 0.000 0.821 54 N CB 1.128 39.600 38.487 -0.025 0.000 1.748 54 N HN 0.394 nan 8.380 nan 0.000 0.603 55 D N -0.365 120.031 120.400 -0.006 0.000 2.716 55 D HA -0.126 4.510 4.640 -0.007 0.000 0.239 55 D C -0.939 175.382 176.300 0.036 0.000 1.125 55 D CA 0.292 54.299 54.000 0.013 0.000 0.681 55 D CB -0.719 40.090 40.800 0.015 0.000 1.070 55 D HN 0.384 nan 8.370 nan 0.000 0.432 56 V N 1.852 121.787 119.914 0.036 0.000 2.540 56 V HA 0.015 4.131 4.120 -0.007 0.000 0.297 56 V C 1.030 177.211 176.094 0.146 0.000 1.024 56 V CA 0.300 62.662 62.300 0.103 0.000 1.105 56 V CB 1.176 33.019 31.823 0.032 0.000 0.938 56 V HN 0.323 nan 8.190 nan 0.000 0.482 57 N N 4.375 123.208 118.700 0.221 0.000 2.569 57 N HA 0.206 4.942 4.740 -0.007 0.000 0.254 57 N C 0.828 176.408 175.510 0.117 0.000 1.004 57 N CA -0.456 52.667 53.050 0.122 0.000 0.904 57 N CB 1.488 39.996 38.487 0.035 0.000 1.165 57 N HN 0.594 nan 8.380 nan 0.000 0.513 58 E N 1.594 121.893 120.200 0.165 0.000 2.077 58 E HA -0.149 4.197 4.350 -0.007 0.000 0.193 58 E C 0.392 176.948 176.600 -0.072 0.000 0.989 58 E CA 1.097 57.587 56.400 0.150 0.000 0.800 58 E CB 0.272 30.084 29.700 0.187 0.000 0.746 58 E HN 0.601 nan 8.360 nan 0.000 0.452 59 D N 0.911 121.280 120.400 -0.052 0.000 2.133 59 D HA -0.161 4.475 4.640 -0.007 0.000 0.195 59 D C 1.609 177.815 176.300 -0.156 0.000 0.997 59 D CA 1.138 55.087 54.000 -0.086 0.000 0.840 59 D CB -0.044 40.726 40.800 -0.051 0.000 0.947 59 D HN 0.341 nan 8.370 nan 0.000 0.452 60 E N -0.063 120.030 120.200 -0.179 0.000 2.400 60 E HA 0.037 4.383 4.350 -0.007 0.000 0.195 60 E C -0.016 176.349 176.600 -0.393 0.000 1.012 60 E CA -0.078 56.193 56.400 -0.215 0.000 0.875 60 E CB 0.289 29.905 29.700 -0.140 0.000 0.859 60 E HN 0.179 nan 8.360 nan 0.000 0.498 61 K N 1.311 121.295 120.400 -0.693 0.000 3.148 61 K HA -0.159 4.156 4.320 -0.007 0.000 0.267 61 K C -0.621 175.456 176.600 -0.871 0.000 0.996 61 K CA 0.575 55.945 56.287 -1.528 0.000 0.737 61 K CB -1.812 29.895 32.500 -1.323 0.000 1.308 61 K HN 0.209 nan 8.250 nan 0.000 0.470 62 S N -0.253 115.234 115.700 -0.355 0.000 2.566 62 S HA 0.853 5.318 4.470 -0.007 0.000 0.298 62 S C -0.262 174.431 174.600 0.155 0.000 1.083 62 S CA -1.064 57.109 58.200 -0.045 0.000 0.978 62 S CB 2.135 65.294 63.200 -0.068 0.000 1.073 62 S HN 0.367 nan 8.310 nan 0.000 0.491 63 I N -1.574 119.044 120.570 0.080 0.000 3.042 63 I HA 0.618 4.784 4.170 -0.007 0.000 0.310 63 I C -0.963 175.156 176.117 0.003 0.000 1.117 63 I CA -0.998 60.324 61.300 0.036 0.000 1.003 63 I CB 1.662 39.643 38.000 -0.033 0.000 1.228 63 I HN 0.517 nan 8.210 nan 0.000 0.443 64 Q N 2.154 121.956 119.800 0.003 0.000 2.271 64 Q HA 0.765 5.101 4.340 -0.007 0.000 0.258 64 Q C -0.909 175.088 176.000 -0.005 0.000 0.936 64 Q CA -0.603 55.214 55.803 0.022 0.000 0.909 64 Q CB 1.999 30.756 28.738 0.032 0.000 1.253 64 Q HN 0.938 nan 8.270 nan 0.000 0.440 65 A N 3.179 126.018 122.820 0.032 0.000 2.318 65 A HA 0.492 4.808 4.320 -0.007 0.000 0.317 65 A C -0.581 176.998 177.584 -0.008 0.000 1.159 65 A CA -0.629 51.360 52.037 -0.079 0.000 0.799 65 A CB 0.857 19.777 19.000 -0.134 0.000 1.194 65 A HN 0.684 nan 8.150 nan 0.000 0.479 66 E N 1.777 121.918 120.200 -0.098 0.000 2.109 66 E HA 0.472 4.817 4.350 -0.007 0.000 0.278 66 E C -1.471 175.100 176.600 -0.048 0.000 0.954 66 E CA -0.053 56.382 56.400 0.058 0.000 0.779 66 E CB 1.244 30.994 29.700 0.083 0.000 1.093 66 E HN 0.555 nan 8.360 nan 0.000 0.401 67 F N 2.482 122.595 119.950 0.272 0.000 2.470 67 F HA 0.437 4.959 4.527 -0.008 0.000 0.329 67 F C -0.096 175.859 175.800 0.259 0.000 1.072 67 F CA -1.157 57.009 58.000 0.277 0.000 0.989 67 F CB 0.897 40.119 39.000 0.369 0.000 1.193 67 F HN 0.276 nan 8.300 nan 0.000 0.481 68 L N 1.528 122.927 121.223 0.293 0.000 2.381 68 L HA 0.952 5.287 4.340 -0.007 0.000 0.268 68 L C -1.121 175.767 176.870 0.031 0.000 0.997 68 L CA -1.026 53.751 54.840 -0.105 0.000 0.818 68 L CB 1.821 43.791 42.059 -0.148 0.000 1.310 68 L HN 0.559 nan 8.230 nan 0.000 0.416 69 F N 0.524 120.291 119.950 -0.305 0.000 2.773 69 F HA 0.870 5.392 4.527 -0.008 0.000 0.314 69 F C -1.100 174.597 175.800 -0.171 0.000 1.160 69 F CA -1.153 56.709 58.000 -0.229 0.000 0.920 69 F CB 1.704 40.511 39.000 -0.321 0.000 1.323 69 F HN 0.744 nan 8.300 nan 0.000 0.457 70 M N 2.981 122.635 119.600 0.090 0.000 2.591 70 M HA 0.660 5.135 4.480 -0.007 0.000 0.306 70 M C -1.612 174.805 176.300 0.196 0.000 1.190 70 M CA -0.140 55.175 55.300 0.026 0.000 0.889 70 M CB 2.096 34.658 32.600 -0.063 0.000 1.728 70 M HN 0.920 nan 8.290 nan 0.000 0.458 71 N N 0.308 119.099 118.700 0.151 0.000 2.972 71 N HA 0.421 5.156 4.740 -0.007 0.000 0.262 71 N C -0.776 174.787 175.510 0.088 0.000 1.478 71 N CA -0.746 52.408 53.050 0.173 0.000 0.841 71 N CB 0.234 38.880 38.487 0.265 0.000 1.512 71 N HN 0.600 nan 8.380 nan 0.000 0.548 72 N N -1.187 117.560 118.700 0.079 0.000 2.521 72 N HA 0.088 4.824 4.740 -0.007 0.000 0.188 72 N C 0.835 176.372 175.510 0.044 0.000 1.146 72 N CA 0.690 53.766 53.050 0.043 0.000 0.893 72 N CB -0.347 38.158 38.487 0.030 0.000 0.975 72 N HN 0.633 nan 8.380 nan 0.000 0.451 73 A N -0.760 122.099 122.820 0.064 0.000 1.975 73 A HA 0.054 4.370 4.320 -0.007 0.000 0.215 73 A C 0.465 178.075 177.584 0.043 0.000 1.170 73 A CA 0.796 52.867 52.037 0.057 0.000 0.656 73 A CB -0.062 18.984 19.000 0.077 0.000 0.821 73 A HN 0.338 nan 8.150 nan 0.000 0.449 74 D N -2.443 117.980 120.400 0.038 0.000 2.671 74 D HA 0.350 4.986 4.640 -0.007 0.000 0.232 74 D C 1.095 177.395 176.300 -0.000 0.000 1.114 74 D CA 0.402 54.413 54.000 0.018 0.000 0.858 74 D CB 1.829 42.638 40.800 0.015 0.000 1.544 74 D HN 0.047 nan 8.370 nan 0.000 0.471 75 T N -0.226 114.325 114.554 -0.006 0.000 2.995 75 T HA 0.038 4.384 4.350 -0.007 0.000 0.269 75 T C 0.731 175.413 174.700 -0.030 0.000 1.091 75 T CA 0.319 62.408 62.100 -0.018 0.000 1.128 75 T CB -0.095 68.765 68.868 -0.013 0.000 0.891 75 T HN 0.197 nan 8.240 nan 0.000 0.492 76 N N 1.363 120.047 118.700 -0.027 0.000 2.492 76 N HA 0.352 5.088 4.740 -0.007 0.000 0.289 76 N C -0.039 175.419 175.510 -0.088 0.000 1.133 76 N CA -0.597 52.435 53.050 -0.031 0.000 0.961 76 N CB 0.713 39.203 38.487 0.004 0.000 1.186 76 N HN 0.139 nan 8.380 nan 0.000 0.493 77 M N 1.506 121.043 119.600 -0.106 0.000 2.251 77 M HA -0.005 4.471 4.480 -0.007 0.000 0.343 77 M C 0.350 176.392 176.300 -0.430 0.000 1.245 77 M CA 0.516 55.639 55.300 -0.296 0.000 1.061 77 M CB -0.021 32.417 32.600 -0.270 0.000 1.723 77 M HN 0.267 nan 8.290 nan 0.000 0.449 78 Q N 2.317 121.605 119.800 -0.854 0.000 2.297 78 Q HA 0.713 5.049 4.340 -0.007 0.000 0.269 78 Q C -1.317 173.871 176.000 -1.353 0.000 1.051 78 Q CA -0.334 54.914 55.803 -0.925 0.000 0.869 78 Q CB 2.023 30.078 28.738 -1.138 0.000 1.346 78 Q HN 0.516 nan 8.270 nan 0.000 0.457 79 F N -0.473 119.277 119.950 -0.335 0.000 2.601 79 F HA 0.785 5.308 4.527 -0.007 0.000 0.309 79 F C -0.418 175.529 175.800 0.245 0.000 1.089 79 F CA -0.849 57.157 58.000 0.010 0.000 0.940 79 F CB 2.289 41.309 39.000 0.034 0.000 1.273 79 F HN 0.588 nan 8.300 nan 0.000 0.450 80 A N 0.644 123.816 122.820 0.588 0.000 2.604 80 A HA 0.791 5.107 4.320 -0.007 0.000 0.295 80 A C -1.403 176.493 177.584 0.520 0.000 1.067 80 A CA -0.743 51.600 52.037 0.509 0.000 0.683 80 A CB 1.494 20.810 19.000 0.526 0.000 1.281 80 A HN 0.592 nan 8.150 nan 0.000 0.407 81 T N 1.755 116.536 114.554 0.379 0.000 2.797 81 T HA 0.667 5.013 4.350 -0.007 0.000 0.279 81 T C -0.640 174.255 174.700 0.325 0.000 0.991 81 T CA -0.276 62.035 62.100 0.351 0.000 0.979 81 T CB 1.162 70.162 68.868 0.220 0.000 0.943 81 T HN 0.637 nan 8.240 nan 0.000 0.444 82 E N 1.169 121.606 120.200 0.397 0.000 2.383 82 E HA 0.410 4.756 4.350 -0.007 0.000 0.275 82 E C -0.885 175.873 176.600 0.265 0.000 0.918 82 E CA -1.054 55.543 56.400 0.327 0.000 0.764 82 E CB 2.630 32.561 29.700 0.385 0.000 1.252 82 E HN 0.366 nan 8.360 nan 0.000 0.449 83 K N 1.151 121.657 120.400 0.177 0.000 2.174 83 K HA 0.443 4.759 4.320 -0.007 0.000 0.275 83 K C -1.186 175.466 176.600 0.086 0.000 1.015 83 K CA -0.393 55.956 56.287 0.103 0.000 0.933 83 K CB 0.897 33.432 32.500 0.058 0.000 1.025 83 K HN 0.236 nan 8.250 nan 0.000 0.463 84 V N 2.725 122.630 119.914 -0.015 0.000 2.638 84 V HA 0.345 4.461 4.120 -0.007 0.000 0.306 84 V C -0.850 175.142 176.094 -0.171 0.000 1.052 84 V CA -0.896 61.303 62.300 -0.167 0.000 0.885 84 V CB 1.960 33.550 31.823 -0.389 0.000 0.999 84 V HN 0.883 nan 8.190 nan 0.000 0.424 85 T N 3.193 117.644 114.554 -0.171 0.000 2.841 85 T HA 0.693 5.039 4.350 -0.007 0.000 0.283 85 T C 0.068 174.697 174.700 -0.119 0.000 1.000 85 T CA -0.351 61.662 62.100 -0.144 0.000 0.977 85 T CB 1.810 70.606 68.868 -0.119 0.000 0.979 85 T HN 0.982 nan 8.240 nan 0.000 0.446 86 A N 2.866 125.625 122.820 -0.102 0.000 2.404 86 A HA 0.643 4.959 4.320 -0.007 0.000 0.273 86 A C 0.446 178.000 177.584 -0.050 0.000 1.144 86 A CA -0.417 51.626 52.037 0.010 0.000 0.806 86 A CB -0.376 18.682 19.000 0.097 0.000 1.080 86 A HN 0.964 nan 8.150 nan 0.000 0.509 87 V N 0.267 120.182 119.914 0.002 0.000 3.158 87 V HA 0.704 4.820 4.120 -0.007 0.000 0.311 87 V C -0.537 175.548 176.094 -0.014 0.000 1.181 87 V CA -1.292 60.992 62.300 -0.027 0.000 1.054 87 V CB 1.721 33.523 31.823 -0.036 0.000 1.085 87 V HN 0.751 nan 8.190 nan 0.000 0.446 88 K N 1.946 122.333 120.400 -0.021 0.000 2.159 88 K HA 0.747 5.062 4.320 -0.007 0.000 0.266 88 K C -0.940 175.625 176.600 -0.059 0.000 0.975 88 K CA -0.591 55.692 56.287 -0.005 0.000 0.865 88 K CB 1.498 34.021 32.500 0.038 0.000 1.087 88 K HN 0.594 nan 8.250 nan 0.000 0.446 89 M N 1.914 121.443 119.600 -0.118 0.000 2.550 89 M HA 0.238 4.714 4.480 -0.007 0.000 0.292 89 M C -0.885 175.347 176.300 -0.113 0.000 1.221 89 M CA -0.648 54.497 55.300 -0.259 0.000 0.873 89 M CB 1.372 33.648 32.600 -0.539 0.000 1.727 89 M HN 0.616 nan 8.290 nan 0.000 0.459 90 Y N -0.140 120.192 120.300 0.055 0.000 4.177 90 Y HA -0.157 4.388 4.550 -0.008 0.000 0.227 90 Y C 1.169 177.195 175.900 0.210 0.000 1.154 90 Y CA 1.585 59.748 58.100 0.105 0.000 1.887 90 Y CB -2.618 35.892 38.460 0.084 0.000 1.594 90 Y HN 1.106 nan 8.280 nan 0.000 0.668 91 G N -2.688 106.277 108.800 0.275 0.000 2.155 91 G HA2 -0.376 3.579 3.960 -0.007 0.000 0.257 91 G HA3 -0.376 3.579 3.960 -0.007 0.000 0.257 91 G C 0.010 175.058 174.900 0.248 0.000 0.983 91 G CA 0.022 45.246 45.100 0.207 0.000 0.676 91 G HN 0.448 nan 8.290 nan 0.000 0.528 92 Y N 0.564 120.913 120.300 0.082 0.000 2.480 92 Y HA 0.249 4.795 4.550 -0.007 0.000 0.338 92 Y C 1.691 177.619 175.900 0.047 0.000 1.220 92 Y CA 0.019 58.164 58.100 0.074 0.000 1.430 92 Y CB 0.529 39.046 38.460 0.096 0.000 1.311 92 Y HN 0.087 nan 8.280 nan 0.000 0.575 93 N N 1.160 119.943 118.700 0.139 0.000 2.405 93 N HA -0.016 4.720 4.740 -0.007 0.000 0.175 93 N C 0.254 175.825 175.510 0.102 0.000 1.051 93 N CA 0.468 53.570 53.050 0.087 0.000 0.899 93 N CB 0.289 38.796 38.487 0.034 0.000 1.000 93 N HN 0.485 nan 8.380 nan 0.000 0.451 94 R N 1.455 122.049 120.500 0.156 0.000 2.445 94 R HA 0.166 4.501 4.340 -0.007 0.000 0.308 94 R C -0.858 175.561 176.300 0.199 0.000 0.961 94 R CA -0.481 55.710 56.100 0.152 0.000 0.862 94 R CB 1.060 31.444 30.300 0.139 0.000 1.144 94 R HN -0.160 nan 8.270 nan 0.000 0.447 95 E N 2.482 122.758 120.200 0.126 0.000 2.652 95 E HA -0.139 4.206 4.350 -0.007 0.000 0.255 95 E C 0.143 176.811 176.600 0.113 0.000 0.952 95 E CA 0.836 57.295 56.400 0.098 0.000 0.947 95 E CB 0.308 30.046 29.700 0.062 0.000 0.912 95 E HN 0.594 nan 8.360 nan 0.000 0.489 96 N N 1.386 120.101 118.700 0.026 0.000 2.240 96 N HA 0.253 4.989 4.740 -0.007 0.000 0.240 96 N C -0.798 174.662 175.510 -0.083 0.000 1.277 96 N CA -0.151 52.864 53.050 -0.058 0.000 0.873 96 N CB 0.839 39.114 38.487 -0.353 0.000 1.222 96 N HN 0.257 nan 8.380 nan 0.000 0.507 97 A N 0.071 122.885 122.820 -0.011 0.000 2.587 97 A HA 0.725 5.041 4.320 -0.007 0.000 0.293 97 A C -1.813 175.894 177.584 0.204 0.000 1.087 97 A CA -0.555 51.478 52.037 -0.007 0.000 0.692 97 A CB 1.250 20.217 19.000 -0.054 0.000 1.291 97 A HN 0.027 nan 8.150 nan 0.000 0.407 98 F N 0.965 120.867 119.950 -0.081 0.000 2.411 98 F HA 0.537 5.060 4.527 -0.008 0.000 0.352 98 F C 0.817 176.516 175.800 -0.167 0.000 1.123 98 F CA -0.739 57.135 58.000 -0.209 0.000 1.044 98 F CB 1.505 40.261 39.000 -0.406 0.000 1.135 98 F HN 0.635 nan 8.300 nan 0.000 0.461 99 R N 4.608 125.105 120.500 -0.005 0.000 2.247 99 R HA 0.318 4.654 4.340 -0.007 0.000 0.329 99 R C -1.577 174.725 176.300 0.002 0.000 1.014 99 R CA -0.415 55.703 56.100 0.029 0.000 0.907 99 R CB 0.221 30.521 30.300 -0.000 0.000 1.146 99 R HN 0.476 nan 8.270 nan 0.000 0.499 100 Y N 1.972 122.348 120.300 0.127 0.000 2.316 100 Y HA 0.180 4.726 4.550 -0.007 0.000 0.331 100 Y C 0.384 176.346 175.900 0.102 0.000 1.083 100 Y CA -0.237 57.945 58.100 0.137 0.000 1.206 100 Y CB 1.126 39.697 38.460 0.186 0.000 1.195 100 Y HN 0.477 nan 8.280 nan 0.000 0.497 101 E N 2.417 122.747 120.200 0.217 0.000 2.191 101 E HA 0.276 4.622 4.350 -0.007 0.000 0.263 101 E C -0.678 175.999 176.600 0.127 0.000 0.881 101 E CA -0.736 55.735 56.400 0.118 0.000 0.757 101 E CB 1.028 30.760 29.700 0.053 0.000 1.147 101 E HN 0.742 nan 8.360 nan 0.000 0.414 102 T N 0.960 115.571 114.554 0.095 0.000 2.788 102 T HA 0.141 4.487 4.350 -0.007 0.000 0.287 102 T C 1.040 175.780 174.700 0.068 0.000 1.007 102 T CA -0.333 61.820 62.100 0.088 0.000 1.005 102 T CB 1.119 70.027 68.868 0.066 0.000 1.012 102 T HN 0.560 nan 8.240 nan 0.000 0.530 103 E N 0.205 120.452 120.200 0.078 0.000 2.160 103 E HA -0.148 4.198 4.350 -0.007 0.000 0.195 103 E C 1.126 177.749 176.600 0.039 0.000 0.991 103 E CA 1.202 57.640 56.400 0.064 0.000 0.810 103 E CB -0.045 29.701 29.700 0.077 0.000 0.742 103 E HN 0.619 nan 8.360 nan 0.000 0.466 104 D N -1.016 119.403 120.400 0.031 0.000 2.349 104 D HA 0.027 4.663 4.640 -0.007 0.000 0.224 104 D C 1.101 177.396 176.300 -0.009 0.000 1.029 104 D CA 0.828 54.835 54.000 0.012 0.000 0.879 104 D CB 0.638 41.443 40.800 0.009 0.000 0.906 104 D HN 0.328 nan 8.370 nan 0.000 0.528 105 G N 1.154 109.948 108.800 -0.010 0.000 2.175 105 G HA2 -0.295 3.660 3.960 -0.007 0.000 0.244 105 G HA3 -0.295 3.660 3.960 -0.007 0.000 0.244 105 G C 0.298 175.153 174.900 -0.075 0.000 0.982 105 G CA 0.078 45.159 45.100 -0.032 0.000 0.641 105 G HN 0.441 nan 8.290 nan 0.000 0.527 106 Q N 0.447 120.189 119.800 -0.097 0.000 2.332 106 Q HA 0.527 4.863 4.340 -0.007 0.000 0.263 106 Q C -0.234 175.594 176.000 -0.287 0.000 0.979 106 Q CA -0.259 55.411 55.803 -0.222 0.000 0.885 106 Q CB 1.040 29.636 28.738 -0.236 0.000 1.218 106 Q HN 0.252 nan 8.270 nan 0.000 0.405 107 V N 5.114 124.769 119.914 -0.432 0.000 2.513 107 V HA 0.507 4.623 4.120 -0.007 0.000 0.299 107 V C -0.942 174.776 176.094 -0.627 0.000 1.035 107 V CA -0.569 61.537 62.300 -0.323 0.000 0.889 107 V CB 1.256 32.972 31.823 -0.179 0.000 0.988 107 V HN 0.656 nan 8.190 nan 0.000 0.440 108 F N 1.295 121.245 119.950 0.000 0.000 2.539 108 F HA 0.545 5.068 4.527 -0.006 0.000 0.318 108 F C 0.336 176.215 175.800 0.130 0.000 1.135 108 F CA -0.523 57.474 58.000 -0.006 0.000 0.915 108 F CB 2.331 41.256 39.000 -0.124 0.000 1.176 108 F HN 0.295 nan 8.300 nan 0.000 0.440 109 T N 2.769 117.445 114.554 0.203 0.000 2.842 109 T HA 0.353 4.698 4.350 -0.007 0.000 0.308 109 T C -0.954 173.823 174.700 0.128 0.000 1.041 109 T CA -0.730 61.460 62.100 0.151 0.000 0.964 109 T CB 0.463 69.348 68.868 0.028 0.000 0.972 109 T HN 0.313 nan 8.240 nan 0.000 0.460 110 D N 1.752 122.279 120.400 0.211 0.000 2.272 110 D HA 0.585 5.221 4.640 -0.007 0.000 0.247 110 D C -0.332 176.010 176.300 0.070 0.000 0.990 110 D CA -0.483 53.606 54.000 0.149 0.000 0.931 110 D CB 2.076 43.033 40.800 0.261 0.000 1.195 110 D HN 0.192 nan 8.370 nan 0.000 0.477 111 V N 1.631 121.611 119.914 0.110 0.000 2.555 111 V HA 0.285 4.401 4.120 -0.007 0.000 0.302 111 V C 0.059 176.190 176.094 0.062 0.000 1.038 111 V CA -0.947 61.423 62.300 0.117 0.000 0.887 111 V CB 1.860 33.906 31.823 0.370 0.000 0.991 111 V HN 0.373 nan 8.190 nan 0.000 0.434 112 I N 3.731 124.259 120.570 -0.070 0.000 2.406 112 I HA 0.209 4.374 4.170 -0.007 0.000 0.293 112 I C 1.299 177.417 176.117 0.003 0.000 1.101 112 I CA 0.288 61.531 61.300 -0.096 0.000 1.334 112 I CB 0.249 38.158 38.000 -0.152 0.000 1.421 112 I HN 0.813 nan 8.210 nan 0.000 0.513 113 A N 6.563 129.313 122.820 -0.117 0.000 1.930 113 A HA -0.051 4.265 4.320 -0.007 0.000 0.215 113 A C 0.565 178.222 177.584 0.122 0.000 1.176 113 A CA 1.025 52.799 52.037 -0.437 0.000 0.632 113 A CB 0.075 18.459 19.000 -1.026 0.000 0.819 113 A HN 0.646 nan 8.150 nan 0.000 0.445 114 Y N -1.544 118.796 120.300 0.066 0.000 2.521 114 Y HA 0.502 5.048 4.550 -0.007 0.000 0.328 114 Y C -0.894 175.075 175.900 0.116 0.000 1.151 114 Y CA -0.415 57.766 58.100 0.134 0.000 1.054 114 Y CB 1.239 39.757 38.460 0.095 0.000 1.338 114 Y HN 0.036 nan 8.280 nan 0.000 0.453 115 S N 4.051 119.474 115.700 -0.461 0.000 2.536 115 S HA 0.579 5.045 4.470 -0.007 0.000 0.271 115 S C -2.037 172.325 174.600 -0.396 0.000 1.134 115 S CA -0.499 57.548 58.200 -0.255 0.000 0.897 115 S CB 1.595 64.751 63.200 -0.072 0.000 1.094 115 S HN 0.817 nan 8.310 nan 0.000 0.473 116 D N 0.792 121.108 120.400 -0.139 0.000 2.687 116 D HA 0.446 5.082 4.640 -0.007 0.000 0.264 116 D C 0.318 176.651 176.300 0.054 0.000 1.091 116 D CA -0.472 53.505 54.000 -0.039 0.000 1.123 116 D CB 1.473 42.291 40.800 0.029 0.000 1.407 116 D HN 0.423 nan 8.370 nan 0.000 0.591 117 D N -0.505 119.932 120.400 0.061 0.000 2.265 117 D HA -0.114 4.522 4.640 -0.007 0.000 0.208 117 D C 0.782 177.160 176.300 0.130 0.000 0.977 117 D CA 1.005 55.051 54.000 0.077 0.000 0.871 117 D CB -0.087 40.742 40.800 0.049 0.000 0.925 117 D HN 0.435 nan 8.370 nan 0.000 0.485 118 N N -0.492 118.278 118.700 0.115 0.000 2.194 118 N HA 0.047 4.783 4.740 -0.007 0.000 0.231 118 N C -0.427 175.126 175.510 0.071 0.000 1.247 118 N CA -0.431 52.652 53.050 0.056 0.000 0.884 118 N CB -0.507 37.965 38.487 -0.024 0.000 1.146 118 N HN 0.209 nan 8.380 nan 0.000 0.516 119 c N -1.745 116.997 118.600 0.237 0.000 3.284 119 c HA 0.781 5.346 4.570 -0.007 0.000 0.338 119 c C -1.981 172.302 174.090 0.321 0.000 1.237 119 c CA -1.073 55.433 56.329 0.295 0.000 1.276 119 c CB 1.776 44.400 42.510 0.191 0.000 1.601 119 c HN 0.197 nan 8.230 nan 0.000 0.494 120 D N 0.824 121.451 120.400 0.377 0.000 2.732 120 D HA 0.594 5.229 4.640 -0.007 0.000 0.229 120 D C -1.152 175.377 176.300 0.381 0.000 1.152 120 D CA -0.203 53.980 54.000 0.305 0.000 0.854 120 D CB 2.412 43.334 40.800 0.204 0.000 1.590 120 D HN 0.566 nan 8.370 nan 0.000 0.468 121 V N 2.217 122.340 119.914 0.349 0.000 2.357 121 V HA 0.453 4.568 4.120 -0.007 0.000 0.284 121 V C 0.141 176.444 176.094 0.348 0.000 1.018 121 V CA -0.584 61.964 62.300 0.413 0.000 0.841 121 V CB 1.207 33.255 31.823 0.375 0.000 0.991 121 V HN 0.395 nan 8.190 nan 0.000 0.437 122 I N 4.796 125.639 120.570 0.454 0.000 2.474 122 I HA 0.427 4.593 4.170 -0.007 0.000 0.294 122 I C -1.137 175.236 176.117 0.428 0.000 1.005 122 I CA -0.881 60.622 61.300 0.339 0.000 1.113 122 I CB 2.106 40.306 38.000 0.333 0.000 1.289 122 I HN 0.574 nan 8.210 nan 0.000 0.436 123 Y N 6.483 126.865 120.300 0.137 0.000 2.330 123 Y HA 0.506 5.051 4.550 -0.008 0.000 0.336 123 Y C -0.685 175.245 175.900 0.049 0.000 1.036 123 Y CA -0.803 57.286 58.100 -0.018 0.000 1.125 123 Y CB 1.415 39.955 38.460 0.132 0.000 1.194 123 Y HN 0.218 nan 8.280 nan 0.000 0.469 124 V N 10.045 129.644 119.914 -0.524 0.000 2.318 124 V HA 0.228 4.344 4.120 -0.007 0.000 0.271 124 V C -1.929 173.639 176.094 -0.876 0.000 1.030 124 V CA -1.523 60.481 62.300 -0.493 0.000 0.844 124 V CB 1.210 32.800 31.823 -0.388 0.000 1.015 124 V HN 0.754 nan 8.190 nan 0.000 0.460 125 P HA 0.013 nan 4.420 nan 0.000 0.225 125 P C 1.197 178.339 177.300 -0.262 0.000 1.148 125 P CA 1.406 64.215 63.100 -0.485 0.000 0.779 125 P CB 0.168 31.804 31.700 -0.106 0.000 0.780 126 G N -0.833 107.822 108.800 -0.243 0.000 2.160 126 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.244 126 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.244 126 G C 0.623 175.471 174.900 -0.088 0.000 1.022 126 G CA 0.664 45.669 45.100 -0.158 0.000 0.741 126 G HN 0.440 nan 8.290 nan 0.000 0.508 127 T N -3.732 110.777 114.554 -0.075 0.000 3.085 127 T HA 0.367 4.713 4.350 -0.007 0.000 0.264 127 T C 0.772 175.432 174.700 -0.067 0.000 1.019 127 T CA 0.711 62.778 62.100 -0.054 0.000 0.910 127 T CB 0.501 69.346 68.868 -0.038 0.000 1.059 127 T HN 0.023 nan 8.240 nan 0.000 0.542 128 D N 1.680 122.040 120.400 -0.067 0.000 2.368 128 D HA 0.328 4.964 4.640 -0.007 0.000 0.218 128 D C 1.495 177.732 176.300 -0.105 0.000 1.112 128 D CA 0.384 54.319 54.000 -0.108 0.000 0.834 128 D CB 0.031 40.782 40.800 -0.082 0.000 0.953 128 D HN 0.583 nan 8.370 nan 0.000 0.505 129 G N 1.837 110.599 108.800 -0.064 0.000 2.204 129 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.244 129 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.244 129 G C -0.052 174.837 174.900 -0.017 0.000 1.062 129 G CA 0.071 45.145 45.100 -0.042 0.000 0.798 129 G HN 0.435 nan 8.290 nan 0.000 0.496 130 N N -1.031 117.649 118.700 -0.034 0.000 2.774 130 N HA 0.510 5.246 4.740 -0.007 0.000 0.264 130 N C -0.667 174.774 175.510 -0.114 0.000 1.415 130 N CA -1.129 51.881 53.050 -0.066 0.000 0.815 130 N CB 0.799 39.236 38.487 -0.083 0.000 1.514 130 N HN 0.237 nan 8.380 nan 0.000 0.523 131 E N -0.114 119.991 120.200 -0.158 0.000 2.360 131 E HA 0.044 4.390 4.350 -0.007 0.000 0.269 131 E C -0.369 176.054 176.600 -0.295 0.000 1.022 131 E CA -0.294 56.010 56.400 -0.160 0.000 0.887 131 E CB 1.092 30.761 29.700 -0.052 0.000 0.990 131 E HN 0.398 nan 8.360 nan 0.000 0.426 132 E N 1.812 121.907 120.200 -0.176 0.000 2.373 132 E HA 0.302 4.648 4.350 -0.007 0.000 0.267 132 E C -0.169 176.354 176.600 -0.128 0.000 1.032 132 E CA 0.109 56.385 56.400 -0.207 0.000 0.889 132 E CB 0.953 30.603 29.700 -0.083 0.000 0.984 132 E HN 0.686 nan 8.360 nan 0.000 0.425 133 G N 2.528 111.215 108.800 -0.189 0.000 2.321 133 G HA2 0.291 4.247 3.960 -0.007 0.000 0.296 133 G HA3 0.291 4.247 3.960 -0.007 0.000 0.296 133 G C -2.022 172.914 174.900 0.059 0.000 1.287 133 G CA -0.769 44.401 45.100 0.117 0.000 0.846 133 G HN 0.429 nan 8.290 nan 0.000 0.508 134 Y N -0.017 120.574 120.300 0.484 0.000 2.570 134 Y HA 0.698 5.243 4.550 -0.007 0.000 0.345 134 Y C 0.199 176.503 175.900 0.673 0.000 1.014 134 Y CA -0.678 57.742 58.100 0.534 0.000 1.063 134 Y CB 2.567 41.243 38.460 0.360 0.000 1.272 134 Y HN 0.531 nan 8.280 nan 0.000 0.477 135 E N 1.522 122.223 120.200 0.836 0.000 2.317 135 E HA 0.542 4.888 4.350 -0.007 0.000 0.270 135 E C -1.934 174.956 176.600 0.484 0.000 0.885 135 E CA -1.119 55.635 56.400 0.590 0.000 0.760 135 E CB 3.018 33.100 29.700 0.636 0.000 1.227 135 E HN 0.316 nan 8.360 nan 0.000 0.434 136 L N 2.674 123.890 121.223 -0.012 0.000 2.343 136 L HA 0.533 4.869 4.340 -0.007 0.000 0.278 136 L C -2.034 174.812 176.870 -0.041 0.000 0.996 136 L CA -0.340 54.443 54.840 -0.095 0.000 0.831 136 L CB 0.493 42.149 42.059 -0.672 0.000 1.232 136 L HN 0.504 nan 8.230 nan 0.000 0.413 137 W N 3.833 125.218 121.300 0.142 0.000 2.606 137 W HA 0.809 5.466 4.660 -0.006 0.000 0.332 137 W C 0.205 176.835 176.519 0.185 0.000 1.052 137 W CA -0.439 57.036 57.345 0.216 0.000 1.223 137 W CB 2.188 31.861 29.460 0.355 0.000 1.383 137 W HN 0.572 nan 8.180 nan 0.000 0.524 138 T N -0.480 114.261 114.554 0.312 0.000 2.792 138 T HA 0.274 4.620 4.350 -0.007 0.000 0.303 138 T C 0.866 175.485 174.700 -0.136 0.000 1.310 138 T CA -0.045 62.087 62.100 0.052 0.000 1.007 138 T CB 1.135 70.027 68.868 0.041 0.000 1.335 138 T HN 0.489 nan 8.240 nan 0.000 0.504 139 T N -1.085 113.268 114.554 -0.334 0.000 3.067 139 T HA 0.197 4.543 4.350 -0.007 0.000 0.257 139 T C 0.305 174.994 174.700 -0.019 0.000 1.105 139 T CA 0.407 62.320 62.100 -0.311 0.000 1.104 139 T CB 0.040 68.671 68.868 -0.396 0.000 0.925 139 T HN 0.433 nan 8.240 nan 0.000 0.498 140 D N 0.817 121.168 120.400 -0.082 0.000 2.469 140 D HA 0.207 4.843 4.640 -0.007 0.000 0.251 140 D C 0.454 176.596 176.300 -0.264 0.000 1.173 140 D CA -1.145 52.717 54.000 -0.229 0.000 0.882 140 D CB 1.069 41.741 40.800 -0.214 0.000 1.129 140 D HN 0.337 nan 8.370 nan 0.000 0.549 141 Y N 1.592 121.723 120.300 -0.283 0.000 2.497 141 Y HA 0.115 4.660 4.550 -0.010 0.000 0.292 141 Y C 1.082 176.908 175.900 -0.124 0.000 1.137 141 Y CA 0.495 58.451 58.100 -0.240 0.000 1.285 141 Y CB -0.146 38.084 38.460 -0.384 0.000 0.991 141 Y HN 0.153 nan 8.280 nan 0.000 0.556 142 D N -0.139 120.099 120.400 -0.271 0.000 2.240 142 D HA -0.016 4.619 4.640 -0.007 0.000 0.206 142 D C -0.151 176.093 176.300 -0.093 0.000 0.963 142 D CA 0.613 54.544 54.000 -0.115 0.000 0.863 142 D CB -0.015 40.679 40.800 -0.176 0.000 0.973 142 D HN 0.358 nan 8.370 nan 0.000 0.501 143 N N 1.082 119.707 118.700 -0.125 0.000 2.626 143 N HA 0.263 4.999 4.740 -0.007 0.000 0.242 143 N C -0.543 174.927 175.510 -0.066 0.000 1.005 143 N CA -0.166 52.833 53.050 -0.084 0.000 0.905 143 N CB 1.962 40.394 38.487 -0.092 0.000 1.128 143 N HN 0.054 nan 8.380 nan 0.000 0.512 144 I N 2.723 123.266 120.570 -0.044 0.000 2.325 144 I HA 0.239 4.404 4.170 -0.007 0.000 0.291 144 I C -1.863 174.243 176.117 -0.019 0.000 1.019 144 I CA -1.769 59.513 61.300 -0.031 0.000 1.302 144 I CB 0.830 38.810 38.000 -0.033 0.000 1.401 144 I HN 0.051 nan 8.210 nan 0.000 0.485 145 P HA 0.057 nan 4.420 nan 0.000 0.267 145 P C 0.421 177.727 177.300 0.010 0.000 1.205 145 P CA -0.051 63.056 63.100 0.011 0.000 0.765 145 P CB 1.044 32.767 31.700 0.039 0.000 0.828 146 A N 4.281 127.101 122.820 -0.001 0.000 1.933 146 A HA -0.217 4.098 4.320 -0.007 0.000 0.218 146 A C 1.938 179.503 177.584 -0.032 0.000 1.175 146 A CA 1.815 53.842 52.037 -0.017 0.000 0.628 146 A CB -1.122 17.866 19.000 -0.020 0.000 0.814 146 A HN 0.684 nan 8.150 nan 0.000 0.444 147 N N 0.480 119.175 118.700 -0.009 0.000 2.069 147 N HA -0.182 4.554 4.740 -0.007 0.000 0.191 147 N C 1.612 177.053 175.510 -0.115 0.000 1.031 147 N CA 2.321 55.344 53.050 -0.046 0.000 0.852 147 N CB -1.404 37.121 38.487 0.064 0.000 1.018 147 N HN 0.409 nan 8.380 nan 0.000 0.423 148 c N -0.173 118.463 118.600 0.061 0.000 2.446 148 c HA 0.142 4.708 4.570 -0.007 0.000 0.277 148 c C 2.754 176.854 174.090 0.016 0.000 1.275 148 c CA 0.085 56.473 56.329 0.099 0.000 1.727 148 c CB -1.430 41.212 42.510 0.219 0.000 2.010 148 c HN 0.488 nan 8.230 nan 0.000 0.486 149 L N 2.174 123.402 121.223 0.007 0.000 2.012 149 L HA -0.135 4.201 4.340 -0.007 0.000 0.210 149 L C 2.109 178.981 176.870 0.005 0.000 1.073 149 L CA 2.003 56.855 54.840 0.020 0.000 0.748 149 L CB -1.047 41.011 42.059 -0.003 0.000 0.891 149 L HN 0.306 nan 8.230 nan 0.000 0.431 150 N N -0.177 118.471 118.700 -0.086 0.000 2.104 150 N HA -0.182 4.554 4.740 -0.007 0.000 0.190 150 N C 1.769 177.109 175.510 -0.283 0.000 1.024 150 N CA 1.288 54.246 53.050 -0.153 0.000 0.853 150 N CB -0.275 38.112 38.487 -0.166 0.000 1.008 150 N HN 0.379 nan 8.380 nan 0.000 0.424 151 K N 0.424 120.567 120.400 -0.429 0.000 2.057 151 K HA -0.086 4.229 4.320 -0.007 0.000 0.207 151 K C 1.986 178.209 176.600 -0.627 0.000 1.049 151 K CA 0.439 56.277 56.287 -0.748 0.000 0.931 151 K CB -0.672 31.223 32.500 -1.009 0.000 0.714 151 K HN 0.194 nan 8.250 nan 0.000 0.440 152 F N 3.223 122.949 119.950 -0.374 0.000 2.069 152 F HA -0.235 4.287 4.527 -0.008 0.000 0.298 152 F C 1.846 177.502 175.800 -0.239 0.000 1.113 152 F CA 1.593 59.458 58.000 -0.225 0.000 1.214 152 F CB -0.346 38.613 39.000 -0.069 0.000 0.978 152 F HN 0.048 nan 8.300 nan 0.000 0.474 153 N N 0.583 119.193 118.700 -0.150 0.000 2.166 153 N HA -0.210 4.526 4.740 -0.007 0.000 0.186 153 N C 1.907 177.258 175.510 -0.266 0.000 1.019 153 N CA 1.447 54.376 53.050 -0.202 0.000 0.856 153 N CB -0.599 37.862 38.487 -0.043 0.000 0.993 153 N HN 0.612 nan 8.380 nan 0.000 0.426 154 E N -0.158 119.863 120.200 -0.298 0.000 2.031 154 E HA -0.183 4.162 4.350 -0.007 0.000 0.193 154 E C 1.161 177.672 176.600 -0.149 0.000 0.994 154 E CA 1.081 57.338 56.400 -0.238 0.000 0.800 154 E CB -0.077 29.428 29.700 -0.325 0.000 0.752 154 E HN 0.298 nan 8.360 nan 0.000 0.447 155 Y N -0.335 119.742 120.300 -0.372 0.000 2.395 155 Y HA 0.174 4.720 4.550 -0.006 0.000 0.293 155 Y C 1.962 177.418 175.900 -0.740 0.000 1.123 155 Y CA 0.603 58.420 58.100 -0.471 0.000 1.227 155 Y CB -0.462 37.601 38.460 -0.662 0.000 1.012 155 Y HN 0.140 nan 8.280 nan 0.000 0.552 156 A N -0.162 122.234 122.820 -0.708 0.000 2.337 156 A HA 0.252 4.568 4.320 -0.007 0.000 0.227 156 A C 0.721 178.152 177.584 -0.255 0.000 1.259 156 A CA -0.117 51.549 52.037 -0.618 0.000 0.870 156 A CB -0.799 17.630 19.000 -0.953 0.000 0.927 156 A HN 0.054 nan 8.150 nan 0.000 0.497 157 V N 0.243 120.054 119.914 -0.171 0.000 2.788 157 V HA 0.378 4.494 4.120 -0.007 0.000 0.307 157 V C 1.377 177.462 176.094 -0.015 0.000 1.069 157 V CA 1.783 64.037 62.300 -0.078 0.000 1.173 157 V CB 0.565 32.360 31.823 -0.047 0.000 0.925 157 V HN 1.537 nan 8.190 nan 0.000 0.492 158 G N 5.093 113.893 108.800 -0.001 0.000 2.157 158 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.239 158 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.239 158 G C 0.201 175.128 174.900 0.045 0.000 0.982 158 G CA 0.454 45.570 45.100 0.026 0.000 0.650 158 G HN 0.839 nan 8.290 nan 0.000 0.527 159 R N -0.750 119.775 120.500 0.042 0.000 3.029 159 R HA 0.682 5.017 4.340 -0.007 0.000 0.239 159 R C -0.951 175.383 176.300 0.056 0.000 1.351 159 R CA -0.995 55.147 56.100 0.070 0.000 1.052 159 R CB 0.770 31.135 30.300 0.109 0.000 1.354 159 R HN 0.058 nan 8.270 nan 0.000 0.499 160 E N 1.391 121.635 120.200 0.074 0.000 2.114 160 E HA 0.232 4.578 4.350 -0.007 0.000 0.266 160 E C -0.922 175.727 176.600 0.082 0.000 0.896 160 E CA -0.244 56.193 56.400 0.061 0.000 0.750 160 E CB 1.883 31.612 29.700 0.048 0.000 1.121 160 E HN 0.391 nan 8.360 nan 0.000 0.413 161 T N 3.575 118.182 114.554 0.089 0.000 2.889 161 T HA 0.504 4.850 4.350 -0.007 0.000 0.291 161 T C 0.485 175.230 174.700 0.074 0.000 0.995 161 T CA -0.507 61.681 62.100 0.146 0.000 1.092 161 T CB 0.891 69.893 68.868 0.224 0.000 0.954 161 T HN 0.422 nan 8.240 nan 0.000 0.506 162 R N 0.947 121.472 120.500 0.042 0.000 2.799 162 R HA 0.596 4.931 4.340 -0.007 0.000 0.270 162 R C -1.797 174.453 176.300 -0.084 0.000 1.010 162 R CA -0.998 55.077 56.100 -0.041 0.000 0.916 162 R CB 1.225 31.469 30.300 -0.093 0.000 1.228 162 R HN 0.295 nan 8.270 nan 0.000 0.469 163 D N 0.916 121.253 120.400 -0.106 0.000 2.255 163 D HA 0.280 4.915 4.640 -0.007 0.000 0.249 163 D C 0.434 176.630 176.300 -0.173 0.000 1.078 163 D CA -0.455 53.470 54.000 -0.125 0.000 0.896 163 D CB 2.290 43.029 40.800 -0.102 0.000 1.194 163 D HN 0.345 nan 8.370 nan 0.000 0.429 164 V N 0.829 120.642 119.914 -0.169 0.000 3.001 164 V HA 0.157 4.273 4.120 -0.007 0.000 0.228 164 V C 0.181 176.197 176.094 -0.129 0.000 1.204 164 V CA 0.042 62.233 62.300 -0.182 0.000 1.247 164 V CB 0.064 31.777 31.823 -0.183 0.000 1.093 164 V HN 0.368 nan 8.190 nan 0.000 0.504 165 F N 2.812 122.653 119.950 -0.183 0.000 2.385 165 F HA 0.594 5.116 4.527 -0.008 0.000 0.360 165 F C 0.326 175.995 175.800 -0.218 0.000 1.122 165 F CA -0.380 57.508 58.000 -0.188 0.000 1.090 165 F CB 0.922 39.853 39.000 -0.115 0.000 1.150 165 F HN 0.273 nan 8.300 nan 0.000 0.472 166 T N 0.081 114.435 114.554 -0.332 0.000 2.864 166 T HA 0.293 4.638 4.350 -0.007 0.000 0.289 166 T C 0.960 175.386 174.700 -0.457 0.000 1.082 166 T CA -0.065 61.907 62.100 -0.213 0.000 1.009 166 T CB 1.194 69.969 68.868 -0.157 0.000 1.234 166 T HN 0.445 nan 8.240 nan 0.000 0.526 167 S N 0.375 115.940 115.700 -0.225 0.000 2.419 167 S HA -0.086 4.380 4.470 -0.007 0.000 0.235 167 S C 2.345 176.805 174.600 -0.234 0.000 1.019 167 S CA 0.919 59.001 58.200 -0.197 0.000 0.982 167 S CB -1.245 61.998 63.200 0.070 0.000 0.789 167 S HN 1.150 nan 8.310 nan 0.000 0.490 168 A N 0.675 123.357 122.820 -0.231 0.000 2.076 168 A HA -0.075 4.241 4.320 -0.007 0.000 0.220 168 A C 2.355 179.769 177.584 -0.283 0.000 1.160 168 A CA 1.410 53.321 52.037 -0.210 0.000 0.653 168 A CB -1.588 17.305 19.000 -0.179 0.000 0.801 168 A HN 0.739 nan 8.150 nan 0.000 0.455 169 c N -1.036 117.277 118.600 -0.477 0.000 2.419 169 c HA -0.006 4.559 4.570 -0.007 0.000 0.281 169 c C 1.916 175.803 174.090 -0.338 0.000 1.336 169 c CA 0.758 56.756 56.329 -0.552 0.000 1.770 169 c CB -1.342 40.455 42.510 -1.187 0.000 1.929 169 c HN 0.592 nan 8.230 nan 0.000 0.509 170 L N 0.212 121.279 121.223 -0.260 0.000 2.791 170 L HA 0.199 4.535 4.340 -0.007 0.000 0.239 170 L C 0.360 177.186 176.870 -0.072 0.000 1.203 170 L CA -0.052 54.725 54.840 -0.106 0.000 1.002 170 L CB -0.571 41.465 42.059 -0.039 0.000 1.295 170 L HN 0.202 nan 8.230 nan 0.000 0.504 171 E N 0.000 120.139 120.200 -0.102 0.000 2.725 171 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 171 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 171 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440