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 1ek6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEKVLVTGG AGYIGSHTVL ELLEAGYLPV VIDNFHNAFR GGGSLPESLR DATA SEQUENCE RVQELTGRSV EFEEMDILDQ GALQRLFKKY SFMAVIHFAG LKAVGESVQK DATA SEQUENCE PLDYYRVNLT GTIQLLEIMK AHGVKNLVFS SSATVYGNPQ YLPLDEAHPT DATA SEQUENCE GGCTNPYGKS KFFIEEMIRD LCQADKTWNA VLLRYFNPTG AHASGCIGED DATA SEQUENCE PQGIPNNLMP YVSQVAIGRR EALNVFGNDY DTEDGTGVRD YIHVVDLAKG DATA SEQUENCE HIAALRKLKE QCGCRIYNLG TGTGYSVLQM VQAMEKASGK KIPYKVVARR DATA SEQUENCE EGDVAACYAN PSLAQEELGW TAALGLDRMC EDLWRWQKQN PSGFGT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 A N 0.197 123.012 122.820 -0.007 0.000 1.940 2 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 2 A C 0.973 178.560 177.584 0.006 0.000 1.176 2 A CA 1.270 53.306 52.037 -0.000 0.000 0.631 2 A CB -0.482 18.515 19.000 -0.005 0.000 0.814 2 A HN 0.605 nan 8.150 nan 0.000 0.446 3 E N 0.373 120.581 120.200 0.014 0.000 2.408 3 E HA 0.206 4.556 4.350 -0.000 0.000 0.259 3 E C -0.316 176.315 176.600 0.051 0.000 1.110 3 E CA -0.268 56.143 56.400 0.019 0.000 0.929 3 E CB 0.438 30.158 29.700 0.033 0.000 0.971 3 E HN 0.194 nan 8.360 nan 0.000 0.438 4 K N 0.714 121.139 120.400 0.042 0.000 2.106 4 K HA 0.435 4.755 4.320 -0.000 0.000 0.246 4 K C -0.592 176.166 176.600 0.264 0.000 0.987 4 K CA -0.809 55.546 56.287 0.114 0.000 0.904 4 K CB 1.439 33.946 32.500 0.012 0.000 1.071 4 K HN 0.186 nan 8.250 nan 0.000 0.453 5 V N 2.482 122.524 119.914 0.213 0.000 2.384 5 V HA 0.200 4.319 4.120 -0.000 0.000 0.287 5 V C -0.412 175.693 176.094 0.017 0.000 1.020 5 V CA -1.032 61.347 62.300 0.132 0.000 0.850 5 V CB 1.350 33.216 31.823 0.072 0.000 0.987 5 V HN 0.522 nan 8.190 nan 0.000 0.436 6 L N 7.078 128.155 121.223 -0.243 0.000 2.331 6 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 6 L C -0.316 176.427 176.870 -0.213 0.000 1.106 6 L CA 0.477 55.007 54.840 -0.515 0.000 0.824 6 L CB 1.396 42.724 42.059 -1.218 0.000 1.142 6 L HN 0.438 nan 8.230 nan 0.000 0.443 7 V N 4.414 124.265 119.914 -0.105 0.000 2.349 7 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 7 V C 0.234 176.381 176.094 0.087 0.000 1.014 7 V CA -0.355 61.973 62.300 0.047 0.000 0.826 7 V CB 1.251 33.144 31.823 0.117 0.000 1.009 7 V HN 0.923 nan 8.190 nan 0.000 0.431 8 T N 1.048 115.686 114.554 0.140 0.000 2.910 8 T HA 0.524 4.873 4.350 -0.000 0.000 0.293 8 T C 1.174 176.026 174.700 0.252 0.000 1.015 8 T CA 0.497 62.705 62.100 0.179 0.000 1.094 8 T CB 1.379 70.421 68.868 0.290 0.000 0.968 8 T HN 1.851 nan 8.240 nan 0.000 0.521 9 G N 1.580 110.475 108.800 0.159 0.000 2.225 9 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.267 9 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.267 9 G C 0.991 175.933 174.900 0.070 0.000 1.024 9 G CA 0.275 45.451 45.100 0.126 0.000 0.784 9 G HN 1.482 nan 8.290 nan 0.000 0.507 10 G N -0.445 108.399 108.800 0.073 0.000 2.625 10 G HA2 0.286 4.246 3.960 -0.000 0.000 0.214 10 G HA3 0.286 4.246 3.960 -0.000 0.000 0.214 10 G C 1.585 176.432 174.900 -0.089 0.000 1.132 10 G CA 1.637 46.729 45.100 -0.013 0.000 0.782 10 G HN 1.511 nan 8.290 nan 0.000 0.538 11 A N 0.143 122.918 122.820 -0.074 0.000 2.178 11 A HA 0.533 4.853 4.320 -0.000 0.000 0.211 11 A C 1.679 179.220 177.584 -0.071 0.000 1.157 11 A CA 0.795 52.757 52.037 -0.125 0.000 0.780 11 A CB -0.155 18.728 19.000 -0.196 0.000 0.828 11 A HN 0.470 nan 8.150 nan 0.000 0.476 12 G N -2.121 106.647 108.800 -0.054 0.000 2.553 12 G HA2 0.250 4.210 3.960 -0.000 0.000 0.278 12 G HA3 0.250 4.210 3.960 -0.000 0.000 0.278 12 G C 0.704 175.625 174.900 0.036 0.000 1.349 12 G CA 0.153 45.264 45.100 0.018 0.000 1.037 12 G HN 0.210 nan 8.290 nan 0.000 0.508 13 Y N -0.048 120.226 120.300 -0.044 0.000 2.036 13 Y HA -0.166 4.384 4.550 -0.000 0.000 0.273 13 Y C 2.664 178.521 175.900 -0.071 0.000 1.135 13 Y CA 1.953 60.035 58.100 -0.031 0.000 1.106 13 Y CB -0.543 37.903 38.460 -0.024 0.000 0.976 13 Y HN 0.268 nan 8.280 nan 0.000 0.483 14 I N -0.027 120.271 120.570 -0.453 0.000 2.315 14 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 14 I C 2.645 178.235 176.117 -0.878 0.000 1.117 14 I CA 1.192 62.069 61.300 -0.704 0.000 1.404 14 I CB -1.093 36.552 38.000 -0.590 0.000 1.071 14 I HN 0.383 nan 8.210 nan 0.000 0.419 15 G N 1.142 109.277 108.800 -1.108 0.000 2.421 15 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 15 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 15 G C 1.838 176.432 174.900 -0.510 0.000 1.171 15 G CA 1.172 45.547 45.100 -1.209 0.000 0.775 15 G HN 0.504 nan 8.290 nan 0.000 0.543 16 S N 0.512 116.018 115.700 -0.324 0.000 2.370 16 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 16 S C 2.052 176.479 174.600 -0.289 0.000 1.033 16 S CA 1.797 59.843 58.200 -0.257 0.000 1.011 16 S CB -0.751 62.310 63.200 -0.231 0.000 0.852 16 S HN 0.529 nan 8.310 nan 0.000 0.457 17 H N 1.454 120.368 119.070 -0.259 0.000 2.387 17 H HA 0.045 4.602 4.556 0.000 0.000 0.299 17 H C 2.420 177.647 175.328 -0.167 0.000 1.090 17 H CA 1.921 57.854 56.048 -0.191 0.000 1.332 17 H CB -0.685 28.951 29.762 -0.209 0.000 1.386 17 H HN 0.434 nan 8.280 nan 0.000 0.516 18 T N -0.313 114.151 114.554 -0.149 0.000 2.821 18 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 18 T C 2.297 176.968 174.700 -0.048 0.000 1.046 18 T CA 1.099 63.135 62.100 -0.107 0.000 1.139 18 T CB -0.358 68.420 68.868 -0.151 0.000 0.871 18 T HN 0.089 nan 8.240 nan 0.000 0.454 19 V N 1.787 121.652 119.914 -0.082 0.000 2.287 19 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 19 V C 2.380 178.451 176.094 -0.038 0.000 1.053 19 V CA 1.543 63.814 62.300 -0.047 0.000 1.027 19 V CB -0.702 31.080 31.823 -0.068 0.000 0.646 19 V HN 0.411 nan 8.190 nan 0.000 0.447 20 L N -0.212 120.965 121.223 -0.076 0.000 2.012 20 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 20 L C 2.767 179.645 176.870 0.014 0.000 1.073 20 L CA 1.857 56.659 54.840 -0.064 0.000 0.748 20 L CB -0.423 41.547 42.059 -0.148 0.000 0.891 20 L HN 0.297 nan 8.230 nan 0.000 0.431 21 E N 0.105 120.331 120.200 0.042 0.000 2.077 21 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 21 E C 2.311 178.972 176.600 0.103 0.000 0.989 21 E CA 1.506 57.957 56.400 0.086 0.000 0.800 21 E CB -0.439 29.319 29.700 0.097 0.000 0.746 21 E HN 0.569 nan 8.360 nan 0.000 0.452 22 L N 0.395 121.661 121.223 0.071 0.000 2.012 22 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 22 L C 2.645 179.639 176.870 0.206 0.000 1.073 22 L CA 0.945 55.853 54.840 0.114 0.000 0.748 22 L CB -0.509 41.569 42.059 0.033 0.000 0.891 22 L HN 0.103 nan 8.230 nan 0.000 0.431 23 L N -0.731 120.561 121.223 0.116 0.000 2.017 23 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 23 L C 2.722 179.650 176.870 0.096 0.000 1.073 23 L CA 1.175 56.072 54.840 0.095 0.000 0.745 23 L CB -0.565 41.520 42.059 0.044 0.000 0.894 23 L HN 0.275 nan 8.230 nan 0.000 0.432 24 E N 0.153 120.408 120.200 0.092 0.000 2.204 24 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 24 E C 1.982 178.645 176.600 0.105 0.000 0.989 24 E CA 1.234 57.686 56.400 0.087 0.000 0.824 24 E CB -0.057 29.694 29.700 0.086 0.000 0.756 24 E HN 0.473 nan 8.360 nan 0.000 0.477 25 A N -0.013 122.907 122.820 0.167 0.000 2.251 25 A HA 0.332 4.652 4.320 -0.000 0.000 0.209 25 A C 1.603 179.248 177.584 0.101 0.000 1.187 25 A CA 0.875 53.029 52.037 0.195 0.000 0.823 25 A CB -0.038 19.164 19.000 0.336 0.000 0.846 25 A HN 0.268 nan 8.150 nan 0.000 0.486 26 G N -2.194 106.653 108.800 0.078 0.000 2.157 26 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.239 26 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.239 26 G C 0.033 174.881 174.900 -0.088 0.000 0.982 26 G CA 0.291 45.369 45.100 -0.037 0.000 0.650 26 G HN 0.469 nan 8.290 nan 0.000 0.527 27 Y N -0.680 119.641 120.300 0.035 0.000 2.334 27 Y HA 0.655 5.205 4.550 -0.000 0.000 0.325 27 Y C 1.212 177.129 175.900 0.028 0.000 1.308 27 Y CA -0.685 57.437 58.100 0.036 0.000 1.389 27 Y CB 0.786 39.274 38.460 0.046 0.000 1.328 27 Y HN 0.035 nan 8.280 nan 0.000 0.532 28 L N 4.417 125.757 121.223 0.196 0.000 2.337 28 L HA 0.385 4.725 4.340 -0.000 0.000 0.269 28 L C -2.622 174.305 176.870 0.095 0.000 1.018 28 L CA -2.052 52.852 54.840 0.108 0.000 0.876 28 L CB 0.816 42.915 42.059 0.067 0.000 1.236 28 L HN 0.288 nan 8.230 nan 0.000 0.436 29 P HA 0.265 nan 4.420 nan 0.000 0.282 29 P C -0.734 176.559 177.300 -0.013 0.000 1.249 29 P CA -0.407 62.717 63.100 0.040 0.000 0.806 29 P CB 2.227 33.949 31.700 0.037 0.000 0.984 30 V N 3.418 123.304 119.914 -0.047 0.000 2.443 30 V HA 0.260 4.380 4.120 -0.000 0.000 0.293 30 V C 0.103 176.142 176.094 -0.092 0.000 1.021 30 V CA -0.662 61.553 62.300 -0.142 0.000 0.848 30 V CB 2.014 33.632 31.823 -0.343 0.000 0.998 30 V HN 0.254 nan 8.190 nan 0.000 0.424 31 V N 6.458 126.360 119.914 -0.021 0.000 2.547 31 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 31 V C -0.122 175.926 176.094 -0.078 0.000 1.040 31 V CA -0.584 61.737 62.300 0.035 0.000 0.913 31 V CB 1.867 33.811 31.823 0.202 0.000 0.992 31 V HN 0.819 nan 8.190 nan 0.000 0.449 32 I N 0.271 120.785 120.570 -0.093 0.000 2.689 32 I HA 0.858 5.028 4.170 -0.000 0.000 0.299 32 I C -1.197 174.875 176.117 -0.074 0.000 1.059 32 I CA -0.353 60.818 61.300 -0.215 0.000 1.055 32 I CB 2.450 40.353 38.000 -0.162 0.000 1.243 32 I HN 0.559 nan 8.210 nan 0.000 0.425 33 D N 3.433 123.754 120.400 -0.132 0.000 2.706 33 D HA 0.110 4.750 4.640 -0.000 0.000 0.227 33 D C -0.809 175.370 176.300 -0.202 0.000 1.233 33 D CA -0.315 53.617 54.000 -0.115 0.000 0.768 33 D CB 1.986 42.704 40.800 -0.137 0.000 1.490 33 D HN 0.831 nan 8.370 nan 0.000 0.458 34 N N 2.055 120.693 118.700 -0.105 0.000 2.236 34 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 34 N C 0.568 176.179 175.510 0.168 0.000 1.114 34 N CA -0.039 53.035 53.050 0.039 0.000 0.859 34 N CB -0.352 38.192 38.487 0.095 0.000 0.982 34 N HN 0.555 nan 8.380 nan 0.000 0.493 35 F N -1.273 118.764 119.950 0.146 0.000 2.840 35 F HA -0.288 4.239 4.527 0.000 0.000 0.310 35 F C 1.545 177.403 175.800 0.096 0.000 0.688 35 F CA 0.758 58.817 58.000 0.099 0.000 1.286 35 F CB -2.307 36.722 39.000 0.049 0.000 1.612 35 F HN 0.339 nan 8.300 nan 0.000 0.335 36 H N 0.593 119.755 119.070 0.154 0.000 2.352 36 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 36 H C 1.640 177.045 175.328 0.128 0.000 1.097 36 H CA 2.535 58.656 56.048 0.121 0.000 1.311 36 H CB 0.086 29.889 29.762 0.069 0.000 1.377 36 H HN 0.274 nan 8.280 nan 0.000 0.504 37 N N -0.286 118.445 118.700 0.052 0.000 2.466 37 N HA 0.334 5.074 4.740 -0.000 0.000 0.272 37 N C -1.742 173.851 175.510 0.137 0.000 1.455 37 N CA 0.465 53.535 53.050 0.032 0.000 0.875 37 N CB 0.940 39.490 38.487 0.105 0.000 1.372 37 N HN 0.461 nan 8.380 nan 0.000 0.492 38 A N 0.018 122.954 122.820 0.193 0.000 2.435 38 A HA 0.583 4.903 4.320 -0.000 0.000 0.304 38 A C -1.426 176.392 177.584 0.391 0.000 1.064 38 A CA -0.674 51.515 52.037 0.255 0.000 0.727 38 A CB 0.783 19.860 19.000 0.127 0.000 1.284 38 A HN 0.248 nan 8.150 nan 0.000 0.415 39 F N 1.900 121.984 119.950 0.223 0.000 2.420 39 F HA 0.502 5.028 4.527 -0.000 0.000 0.352 39 F C 0.864 176.721 175.800 0.094 0.000 1.108 39 F CA -0.255 57.841 58.000 0.161 0.000 1.162 39 F CB 0.748 39.864 39.000 0.193 0.000 1.118 39 F HN 0.632 nan 8.300 nan 0.000 0.510 40 R N 4.130 124.065 120.500 -0.942 0.000 2.449 40 R HA 0.231 4.571 4.340 -0.000 0.000 0.296 40 R C 0.705 176.431 176.300 -0.956 0.000 1.047 40 R CA 0.212 55.712 56.100 -1.000 0.000 1.018 40 R CB 0.403 30.087 30.300 -1.027 0.000 0.962 40 R HN 0.913 nan 8.270 nan 0.000 0.428 41 G N 1.107 109.623 108.800 -0.473 0.000 2.611 41 G HA2 0.127 4.087 3.960 -0.000 0.000 0.273 41 G HA3 0.127 4.087 3.960 -0.000 0.000 0.273 41 G C 0.970 175.733 174.900 -0.228 0.000 1.305 41 G CA -0.197 44.747 45.100 -0.261 0.000 1.010 41 G HN 0.692 nan 8.290 nan 0.000 0.509 42 G N -1.045 107.695 108.800 -0.100 0.000 2.430 42 G HA2 0.313 4.272 3.960 -0.000 0.000 0.216 42 G HA3 0.313 4.272 3.960 -0.000 0.000 0.216 42 G C 0.958 175.809 174.900 -0.082 0.000 1.146 42 G CA 1.294 46.352 45.100 -0.070 0.000 0.793 42 G HN 0.925 nan 8.290 nan 0.000 0.537 43 G N -0.497 108.255 108.800 -0.080 0.000 2.945 43 G HA2 0.343 4.303 3.960 -0.000 0.000 0.156 43 G HA3 0.343 4.303 3.960 -0.000 0.000 0.156 43 G C 1.154 176.013 174.900 -0.068 0.000 1.375 43 G CA 0.819 45.884 45.100 -0.059 0.000 1.039 43 G HN 0.097 nan 8.290 nan 0.000 0.586 44 S N -1.184 114.502 115.700 -0.024 0.000 2.377 44 S HA 0.180 4.650 4.470 -0.000 0.000 0.223 44 S C 1.368 175.970 174.600 0.004 0.000 1.030 44 S CA 0.039 58.259 58.200 0.034 0.000 0.970 44 S CB -0.492 62.768 63.200 0.100 0.000 0.830 44 S HN 0.236 nan 8.310 nan 0.000 0.473 45 L N 2.457 123.620 121.223 -0.100 0.000 2.467 45 L HA 0.225 4.565 4.340 -0.000 0.000 0.270 45 L C -2.247 174.436 176.870 -0.312 0.000 1.205 45 L CA -1.837 52.807 54.840 -0.328 0.000 0.828 45 L CB 0.115 42.028 42.059 -0.242 0.000 1.101 45 L HN 0.105 nan 8.230 nan 0.000 0.479 46 P HA 0.041 nan 4.420 nan 0.000 0.274 46 P C 0.107 177.245 177.300 -0.270 0.000 1.231 46 P CA -0.275 62.711 63.100 -0.190 0.000 0.790 46 P CB 0.780 32.354 31.700 -0.209 0.000 0.951 47 E N 2.046 122.098 120.200 -0.246 0.000 2.097 47 E HA -0.225 4.124 4.350 -0.000 0.000 0.196 47 E C 1.783 178.051 176.600 -0.554 0.000 1.000 47 E CA 2.447 58.663 56.400 -0.307 0.000 0.804 47 E CB -0.849 28.774 29.700 -0.128 0.000 0.740 47 E HN 0.458 nan 8.360 nan 0.000 0.454 48 S N -0.091 115.108 115.700 -0.834 0.000 2.370 48 S HA -0.189 4.280 4.470 -0.000 0.000 0.226 48 S C 2.133 176.516 174.600 -0.362 0.000 1.033 48 S CA 1.499 59.273 58.200 -0.709 0.000 1.011 48 S CB -0.692 62.214 63.200 -0.491 0.000 0.852 48 S HN 0.350 nan 8.310 nan 0.000 0.457 49 L N 0.590 121.621 121.223 -0.321 0.000 2.156 49 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 49 L C 3.183 179.940 176.870 -0.188 0.000 1.095 49 L CA 0.995 55.690 54.840 -0.242 0.000 0.770 49 L CB -0.499 41.400 42.059 -0.268 0.000 0.914 49 L HN 0.313 nan 8.230 nan 0.000 0.439 50 R N 0.692 121.076 120.500 -0.193 0.000 2.073 50 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 50 R C 2.462 178.702 176.300 -0.100 0.000 1.134 50 R CA 1.518 57.542 56.100 -0.127 0.000 0.952 50 R CB -0.052 30.178 30.300 -0.117 0.000 0.850 50 R HN 0.326 nan 8.270 nan 0.000 0.433 51 R N -0.364 120.068 120.500 -0.114 0.000 2.092 51 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 51 R C 2.275 178.513 176.300 -0.103 0.000 1.119 51 R CA 1.265 57.324 56.100 -0.069 0.000 0.970 51 R CB -0.266 30.032 30.300 -0.003 0.000 0.864 51 R HN 0.090 nan 8.270 nan 0.000 0.440 52 V N 1.501 121.326 119.914 -0.150 0.000 2.407 52 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 52 V C 2.339 178.368 176.094 -0.109 0.000 1.055 52 V CA 1.712 63.912 62.300 -0.168 0.000 1.049 52 V CB -0.501 31.212 31.823 -0.184 0.000 0.662 52 V HN 0.373 nan 8.190 nan 0.000 0.455 53 Q N -0.289 119.460 119.800 -0.085 0.000 2.084 53 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 53 Q C 2.293 178.269 176.000 -0.039 0.000 0.978 53 Q CA 1.993 57.765 55.803 -0.051 0.000 0.844 53 Q CB -0.165 28.547 28.738 -0.043 0.000 0.898 53 Q HN 0.722 nan 8.270 nan 0.000 0.426 54 E N 0.503 120.679 120.200 -0.039 0.000 2.106 54 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 54 E C 1.982 178.570 176.600 -0.020 0.000 0.984 54 E CA 0.707 57.094 56.400 -0.021 0.000 0.806 54 E CB -0.011 29.682 29.700 -0.011 0.000 0.750 54 E HN 0.262 nan 8.360 nan 0.000 0.458 55 L N 0.548 121.744 121.223 -0.046 0.000 2.201 55 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 55 L C 2.514 179.370 176.870 -0.024 0.000 1.105 55 L CA 1.495 56.308 54.840 -0.045 0.000 0.775 55 L CB -0.361 41.613 42.059 -0.141 0.000 0.913 55 L HN 0.314 nan 8.230 nan 0.000 0.440 56 T N -5.189 109.346 114.554 -0.032 0.000 3.014 56 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 56 T C 1.507 176.208 174.700 0.002 0.000 1.060 56 T CA 0.453 62.548 62.100 -0.009 0.000 1.040 56 T CB 0.692 69.552 68.868 -0.014 0.000 0.971 56 T HN 0.355 nan 8.240 nan 0.000 0.497 57 G N 1.687 110.485 108.800 -0.003 0.000 2.155 57 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.257 57 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.257 57 G C 0.079 174.982 174.900 0.005 0.000 0.983 57 G CA 0.245 45.347 45.100 0.003 0.000 0.676 57 G HN 0.725 nan 8.290 nan 0.000 0.528 58 R N -0.340 120.162 120.500 0.002 0.000 2.832 58 R HA 0.693 5.032 4.340 -0.000 0.000 0.271 58 R C -0.193 176.110 176.300 0.005 0.000 0.996 58 R CA -0.469 55.636 56.100 0.008 0.000 0.977 58 R CB 1.469 31.777 30.300 0.015 0.000 1.168 58 R HN 0.150 nan 8.270 nan 0.000 0.482 59 S N 0.354 116.062 115.700 0.013 0.000 2.578 59 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 59 S C -1.040 173.573 174.600 0.021 0.000 1.195 59 S CA -0.747 57.463 58.200 0.016 0.000 1.050 59 S CB 1.864 65.079 63.200 0.025 0.000 1.012 59 S HN 0.310 nan 8.310 nan 0.000 0.511 60 V N 3.061 122.989 119.914 0.023 0.000 2.444 60 V HA 0.412 4.532 4.120 -0.000 0.000 0.294 60 V C -0.964 175.172 176.094 0.071 0.000 1.022 60 V CA -0.679 61.641 62.300 0.034 0.000 0.850 60 V CB 1.530 33.361 31.823 0.013 0.000 0.992 60 V HN 0.777 nan 8.190 nan 0.000 0.426 61 E N 5.456 125.694 120.200 0.064 0.000 2.289 61 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 61 E C -1.023 175.660 176.600 0.138 0.000 1.032 61 E CA 0.116 56.566 56.400 0.083 0.000 0.854 61 E CB 1.575 31.282 29.700 0.012 0.000 1.046 61 E HN 0.604 nan 8.360 nan 0.000 0.409 62 F N 1.666 121.620 119.950 0.007 0.000 2.591 62 F HA 0.404 4.930 4.527 -0.000 0.000 0.309 62 F C -0.966 174.859 175.800 0.042 0.000 1.098 62 F CA -0.851 57.151 58.000 0.002 0.000 0.937 62 F CB 1.929 40.929 39.000 0.000 0.000 1.250 62 F HN 0.198 nan 8.300 nan 0.000 0.447 63 E N 3.630 123.182 120.200 -1.081 0.000 2.246 63 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 63 E C -1.519 174.443 176.600 -1.064 0.000 0.880 63 E CA -0.541 55.408 56.400 -0.753 0.000 0.762 63 E CB 1.529 31.073 29.700 -0.261 0.000 1.180 63 E HN 0.667 nan 8.360 nan 0.000 0.416 64 E N 5.481 125.339 120.200 -0.571 0.000 2.180 64 E HA 0.415 4.764 4.350 -0.000 0.000 0.283 64 E C -0.646 175.904 176.600 -0.083 0.000 1.061 64 E CA -0.057 56.238 56.400 -0.176 0.000 0.861 64 E CB 0.222 30.099 29.700 0.295 0.000 1.056 64 E HN 0.584 nan 8.360 nan 0.000 0.407 65 M N 2.253 121.801 119.600 -0.087 0.000 2.790 65 M HA 0.411 4.891 4.480 -0.000 0.000 0.272 65 M C -1.726 174.571 176.300 -0.004 0.000 1.168 65 M CA -1.138 54.147 55.300 -0.025 0.000 0.829 65 M CB 1.775 34.353 32.600 -0.036 0.000 1.675 65 M HN 0.095 nan 8.290 nan 0.000 0.505 66 D N 1.680 122.094 120.400 0.023 0.000 2.193 66 D HA 0.440 5.080 4.640 -0.000 0.000 0.244 66 D C 0.994 177.312 176.300 0.030 0.000 1.064 66 D CA -0.553 53.466 54.000 0.032 0.000 0.845 66 D CB 1.733 42.557 40.800 0.040 0.000 1.148 66 D HN 0.828 nan 8.370 nan 0.000 0.464 67 I N 1.009 121.601 120.570 0.037 0.000 2.700 67 I HA -0.147 4.023 4.170 -0.000 0.000 0.261 67 I C 1.479 177.611 176.117 0.025 0.000 1.219 67 I CA 0.820 62.144 61.300 0.039 0.000 1.463 67 I CB -0.109 37.932 38.000 0.068 0.000 1.092 67 I HN 0.276 nan 8.210 nan 0.000 0.452 68 L N 0.831 122.068 121.223 0.024 0.000 2.552 68 L HA 0.061 4.401 4.340 -0.000 0.000 0.227 68 L C 0.531 177.412 176.870 0.018 0.000 1.146 68 L CA 0.346 55.197 54.840 0.017 0.000 0.858 68 L CB -0.515 41.553 42.059 0.015 0.000 0.969 68 L HN 0.262 nan 8.230 nan 0.000 0.451 69 D N 0.259 120.674 120.400 0.024 0.000 2.441 69 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 69 D C 1.038 177.355 176.300 0.028 0.000 1.156 69 D CA 0.052 54.068 54.000 0.027 0.000 0.896 69 D CB 1.126 41.944 40.800 0.031 0.000 1.028 69 D HN 0.074 nan 8.370 nan 0.000 0.509 70 Q N 2.501 122.314 119.800 0.022 0.000 2.096 70 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 70 Q C 1.771 177.793 176.000 0.037 0.000 0.982 70 Q CA 1.752 57.568 55.803 0.022 0.000 0.850 70 Q CB -0.028 28.717 28.738 0.012 0.000 0.901 70 Q HN 0.671 nan 8.270 nan 0.000 0.422 71 G N 0.211 109.033 108.800 0.036 0.000 2.446 71 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 71 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 71 G C 1.423 176.356 174.900 0.055 0.000 1.168 71 G CA 0.972 46.097 45.100 0.043 0.000 0.771 71 G HN 0.498 nan 8.290 nan 0.000 0.551 72 A N 0.273 123.123 122.820 0.051 0.000 1.902 72 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 72 A C 2.448 180.087 177.584 0.091 0.000 1.181 72 A CA 1.213 53.285 52.037 0.058 0.000 0.623 72 A CB -0.414 18.611 19.000 0.042 0.000 0.818 72 A HN 0.355 nan 8.150 nan 0.000 0.443 73 L N -0.655 120.626 121.223 0.095 0.000 2.017 73 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 73 L C 2.979 179.976 176.870 0.211 0.000 1.073 73 L CA 1.370 56.304 54.840 0.157 0.000 0.745 73 L CB -0.445 41.666 42.059 0.087 0.000 0.894 73 L HN 0.482 nan 8.230 nan 0.000 0.432 74 Q N -0.288 119.588 119.800 0.128 0.000 2.096 74 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 74 Q C 2.276 178.368 176.000 0.153 0.000 0.982 74 Q CA 1.478 57.370 55.803 0.148 0.000 0.850 74 Q CB -0.230 28.588 28.738 0.134 0.000 0.901 74 Q HN 0.526 nan 8.270 nan 0.000 0.422 75 R N 0.268 120.839 120.500 0.119 0.000 2.081 75 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 75 R C 2.413 178.767 176.300 0.089 0.000 1.131 75 R CA 0.865 57.017 56.100 0.086 0.000 0.960 75 R CB -0.455 29.878 30.300 0.054 0.000 0.856 75 R HN 0.133 nan 8.270 nan 0.000 0.436 76 L N 0.153 121.469 121.223 0.156 0.000 2.012 76 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 76 L C 1.818 178.804 176.870 0.193 0.000 1.073 76 L CA 1.775 56.743 54.840 0.214 0.000 0.748 76 L CB -0.383 41.829 42.059 0.255 0.000 0.891 76 L HN 0.013 nan 8.230 nan 0.000 0.431 77 F N -0.409 119.559 119.950 0.030 0.000 2.451 77 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 77 F C 2.286 177.964 175.800 -0.202 0.000 1.101 77 F CA 1.088 59.000 58.000 -0.147 0.000 1.436 77 F CB -0.284 38.249 39.000 -0.779 0.000 1.074 77 F HN 0.064 nan 8.300 nan 0.000 0.553 78 K N -0.138 120.280 120.400 0.031 0.000 2.166 78 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 78 K C 2.063 178.607 176.600 -0.093 0.000 1.052 78 K CA 0.550 56.858 56.287 0.035 0.000 0.969 78 K CB -0.003 32.542 32.500 0.075 0.000 0.761 78 K HN 0.024 nan 8.250 nan 0.000 0.459 79 K N -0.188 120.109 120.400 -0.172 0.000 2.097 79 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 79 K C -0.270 175.943 176.600 -0.646 0.000 1.050 79 K CA 1.186 57.225 56.287 -0.414 0.000 0.938 79 K CB 0.202 32.393 32.500 -0.516 0.000 0.718 79 K HN -0.032 nan 8.250 nan 0.000 0.442 80 Y N -0.721 119.355 120.300 -0.373 0.000 2.562 80 Y HA 0.318 4.868 4.550 0.000 0.000 0.343 80 Y C -0.415 175.005 175.900 -0.800 0.000 1.025 80 Y CA -1.145 56.572 58.100 -0.639 0.000 1.082 80 Y CB 2.250 40.063 38.460 -1.079 0.000 1.264 80 Y HN -0.273 nan 8.280 nan 0.000 0.478 81 S N 2.377 117.802 115.700 -0.458 0.000 2.410 81 S HA 0.491 4.961 4.470 -0.000 0.000 0.304 81 S C -1.078 173.262 174.600 -0.432 0.000 1.095 81 S CA -0.578 57.418 58.200 -0.340 0.000 1.089 81 S CB -0.501 62.616 63.200 -0.140 0.000 0.968 81 S HN 0.392 nan 8.310 nan 0.000 0.480 82 F N 2.968 122.890 119.950 -0.047 0.000 2.422 82 F HA 0.325 4.852 4.527 -0.000 0.000 0.333 82 F C 1.323 177.121 175.800 -0.002 0.000 1.095 82 F CA -1.015 56.944 58.000 -0.068 0.000 1.038 82 F CB 1.457 40.351 39.000 -0.176 0.000 1.156 82 F HN 0.557 nan 8.300 nan 0.000 0.483 83 M N 1.442 121.173 119.600 0.217 0.000 2.492 83 M HA 0.649 5.129 4.480 -0.000 0.000 0.255 83 M C -0.008 176.370 176.300 0.129 0.000 1.139 83 M CA 0.310 55.695 55.300 0.141 0.000 1.096 83 M CB 0.710 33.383 32.600 0.123 0.000 1.360 83 M HN 0.398 nan 8.290 nan 0.000 0.480 84 A N -0.035 122.870 122.820 0.142 0.000 2.586 84 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 84 A C -1.516 176.084 177.584 0.027 0.000 1.062 84 A CA -0.749 51.340 52.037 0.086 0.000 0.666 84 A CB 1.333 20.378 19.000 0.074 0.000 1.281 84 A HN 0.040 nan 8.150 nan 0.000 0.421 85 V N 1.168 121.094 119.914 0.019 0.000 2.638 85 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 85 V C -0.781 175.314 176.094 0.002 0.000 1.052 85 V CA -0.202 62.077 62.300 -0.035 0.000 0.885 85 V CB 1.667 33.490 31.823 -0.000 0.000 0.999 85 V HN 0.681 nan 8.190 nan 0.000 0.424 86 I N 4.055 124.604 120.570 -0.034 0.000 2.355 86 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 86 I C -0.667 175.391 176.117 -0.098 0.000 0.999 86 I CA -0.583 60.661 61.300 -0.095 0.000 1.163 86 I CB 1.185 39.105 38.000 -0.133 0.000 1.316 86 I HN 0.646 nan 8.210 nan 0.000 0.454 87 H N 6.682 125.627 119.070 -0.208 0.000 2.746 87 H HA 0.349 4.905 4.556 -0.000 0.000 0.269 87 H C -0.374 174.868 175.328 -0.143 0.000 1.248 87 H CA -0.709 55.293 56.048 -0.077 0.000 1.258 87 H CB 0.361 30.190 29.762 0.111 0.000 1.441 87 H HN 0.433 nan 8.280 nan 0.000 0.508 88 F N 2.191 122.123 119.950 -0.029 0.000 2.656 88 F HA 0.338 4.864 4.527 -0.001 0.000 0.291 88 F C 1.700 177.408 175.800 -0.153 0.000 1.122 88 F CA 0.439 58.378 58.000 -0.102 0.000 1.427 88 F CB -0.190 38.796 39.000 -0.023 0.000 1.125 88 F HN 0.549 nan 8.300 nan 0.000 0.583 89 A N 0.888 123.749 122.820 0.068 0.000 2.567 89 A HA 0.459 4.779 4.320 -0.000 0.000 0.240 89 A C 0.727 178.300 177.584 -0.018 0.000 1.053 89 A CA 1.089 53.169 52.037 0.071 0.000 0.755 89 A CB -0.838 18.267 19.000 0.176 0.000 0.978 89 A HN 0.536 nan 8.150 nan 0.000 0.507 90 G N 0.420 109.236 108.800 0.026 0.000 2.321 90 G HA2 0.437 4.397 3.960 -0.000 0.000 0.298 90 G HA3 0.437 4.397 3.960 -0.000 0.000 0.298 90 G C -1.245 173.644 174.900 -0.019 0.000 1.385 90 G CA -1.028 44.071 45.100 -0.002 0.000 0.856 90 G HN 0.799 nan 8.290 nan 0.000 0.584 91 L N 0.297 121.443 121.223 -0.130 0.000 2.307 91 L HA 0.573 4.913 4.340 -0.000 0.000 0.282 91 L C 1.022 177.947 176.870 0.092 0.000 1.051 91 L CA -0.646 54.056 54.840 -0.229 0.000 0.804 91 L CB 1.782 43.261 42.059 -0.967 0.000 1.197 91 L HN 0.922 nan 8.230 nan 0.000 0.431 92 K N 0.856 121.340 120.400 0.139 0.000 2.553 92 K HA 0.361 4.681 4.320 -0.000 0.000 0.205 92 K C 0.080 176.535 176.600 -0.242 0.000 1.168 92 K CA -0.345 55.866 56.287 -0.126 0.000 1.043 92 K CB 0.943 33.360 32.500 -0.137 0.000 0.967 92 K HN 0.449 nan 8.250 nan 0.000 0.585 93 A N 1.786 124.668 122.820 0.104 0.000 2.544 93 A HA 0.264 4.584 4.320 -0.000 0.000 0.301 93 A C 1.316 178.784 177.584 -0.193 0.000 1.368 93 A CA -0.489 51.545 52.037 -0.005 0.000 1.045 93 A CB -0.127 18.945 19.000 0.120 0.000 1.129 93 A HN 0.121 nan 8.150 nan 0.000 0.540 94 V N 3.762 123.507 119.914 -0.282 0.000 2.278 94 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 94 V C 2.798 178.758 176.094 -0.223 0.000 1.062 94 V CA 2.773 64.919 62.300 -0.257 0.000 1.038 94 V CB -1.248 30.482 31.823 -0.154 0.000 0.646 94 V HN 0.906 nan 8.190 nan 0.000 0.447 95 G N -0.870 107.840 108.800 -0.149 0.000 2.421 95 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 95 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 95 G C 1.452 176.272 174.900 -0.133 0.000 1.171 95 G CA 0.887 45.915 45.100 -0.120 0.000 0.775 95 G HN 0.585 nan 8.290 nan 0.000 0.543 96 E N 0.674 120.802 120.200 -0.120 0.000 2.153 96 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 96 E C 2.881 179.339 176.600 -0.237 0.000 0.988 96 E CA 1.193 57.544 56.400 -0.082 0.000 0.811 96 E CB -0.128 29.610 29.700 0.064 0.000 0.746 96 E HN 0.581 nan 8.360 nan 0.000 0.466 97 S N 0.584 115.925 115.700 -0.599 0.000 2.383 97 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 97 S C 2.173 176.551 174.600 -0.370 0.000 1.030 97 S CA 1.166 58.831 58.200 -0.893 0.000 1.002 97 S CB -0.452 62.005 63.200 -1.238 0.000 0.829 97 S HN 0.081 nan 8.310 nan 0.000 0.467 98 V N 1.574 121.345 119.914 -0.238 0.000 2.626 98 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 98 V C 2.691 178.743 176.094 -0.071 0.000 1.067 98 V CA 2.057 64.284 62.300 -0.122 0.000 1.081 98 V CB -0.860 30.908 31.823 -0.092 0.000 0.686 98 V HN 0.555 nan 8.190 nan 0.000 0.468 99 Q N -0.428 119.330 119.800 -0.070 0.000 2.297 99 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 99 Q C 0.850 176.857 176.000 0.012 0.000 0.931 99 Q CA 0.664 56.455 55.803 -0.019 0.000 0.885 99 Q CB 0.231 28.964 28.738 -0.009 0.000 0.991 99 Q HN 0.426 nan 8.270 nan 0.000 0.498 100 K N 0.360 120.768 120.400 0.014 0.000 3.122 100 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 100 K C -2.169 174.500 176.600 0.114 0.000 1.141 100 K CA -1.320 55.019 56.287 0.087 0.000 0.975 100 K CB 1.167 33.757 32.500 0.151 0.000 1.173 100 K HN -0.058 nan 8.250 nan 0.000 0.546 101 P HA -0.236 nan 4.420 nan 0.000 0.215 101 P C 1.023 178.423 177.300 0.166 0.000 1.157 101 P CA 1.326 64.463 63.100 0.062 0.000 0.874 101 P CB 0.222 32.032 31.700 0.183 0.000 0.790 102 L N -0.628 120.740 121.223 0.241 0.000 2.131 102 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 102 L C 2.165 179.149 176.870 0.189 0.000 1.092 102 L CA 1.480 56.479 54.840 0.266 0.000 0.759 102 L CB -1.099 41.070 42.059 0.183 0.000 0.903 102 L HN -0.042 nan 8.230 nan 0.000 0.435 103 D N -0.558 119.938 120.400 0.161 0.000 2.144 103 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 103 D C 2.068 178.356 176.300 -0.020 0.000 0.984 103 D CA 1.394 55.444 54.000 0.084 0.000 0.834 103 D CB -0.165 40.700 40.800 0.109 0.000 0.955 103 D HN 0.276 nan 8.370 nan 0.000 0.465 104 Y N -0.153 120.098 120.300 -0.082 0.000 2.200 104 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 104 Y C 2.293 178.115 175.900 -0.131 0.000 1.137 104 Y CA 0.989 58.993 58.100 -0.160 0.000 1.163 104 Y CB -0.797 37.498 38.460 -0.275 0.000 0.988 104 Y HN 0.140 nan 8.280 nan 0.000 0.518 105 Y N -0.751 119.658 120.300 0.181 0.000 2.200 105 Y HA -0.220 4.329 4.550 -0.001 0.000 0.290 105 Y C 2.734 178.677 175.900 0.071 0.000 1.137 105 Y CA 1.264 59.441 58.100 0.130 0.000 1.163 105 Y CB -0.269 38.274 38.460 0.138 0.000 0.988 105 Y HN -0.052 nan 8.280 nan 0.000 0.518 106 R N 0.455 121.066 120.500 0.184 0.000 2.070 106 R HA -0.158 4.181 4.340 -0.000 0.000 0.232 106 R C 2.033 178.359 176.300 0.043 0.000 1.138 106 R CA 2.099 58.255 56.100 0.095 0.000 0.936 106 R CB -0.722 29.616 30.300 0.064 0.000 0.839 106 R HN 0.177 nan 8.270 nan 0.000 0.429 107 V N 2.000 121.901 119.914 -0.022 0.000 2.261 107 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 107 V C 1.960 178.055 176.094 0.003 0.000 1.047 107 V CA 2.106 64.373 62.300 -0.056 0.000 1.015 107 V CB -0.690 31.024 31.823 -0.180 0.000 0.642 107 V HN 0.438 nan 8.190 nan 0.000 0.446 108 N N 0.098 118.805 118.700 0.011 0.000 2.135 108 N HA 0.003 4.742 4.740 -0.000 0.000 0.186 108 N C 1.802 177.383 175.510 0.119 0.000 1.027 108 N CA 1.258 54.356 53.050 0.080 0.000 0.849 108 N CB -0.393 38.140 38.487 0.078 0.000 1.002 108 N HN 0.346 nan 8.380 nan 0.000 0.425 109 L N 0.510 121.817 121.223 0.140 0.000 1.993 109 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 109 L C 2.652 179.556 176.870 0.057 0.000 1.074 109 L CA 1.748 56.660 54.840 0.121 0.000 0.746 109 L CB -1.372 40.804 42.059 0.195 0.000 0.896 109 L HN 0.301 nan 8.230 nan 0.000 0.435 110 T N -1.692 112.899 114.554 0.062 0.000 2.720 110 T HA -0.151 4.198 4.350 -0.000 0.000 0.268 110 T C 1.931 176.638 174.700 0.013 0.000 1.037 110 T CA 1.391 63.506 62.100 0.025 0.000 1.144 110 T CB -0.999 67.885 68.868 0.027 0.000 0.864 110 T HN 0.396 nan 8.240 nan 0.000 0.444 111 G N 0.983 109.805 108.800 0.036 0.000 2.446 111 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 111 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 111 G C 1.773 176.682 174.900 0.015 0.000 1.168 111 G CA 1.479 46.603 45.100 0.041 0.000 0.771 111 G HN 0.562 nan 8.290 nan 0.000 0.551 112 T N 1.233 115.814 114.554 0.045 0.000 2.777 112 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 112 T C 2.410 177.030 174.700 -0.133 0.000 1.040 112 T CA 0.941 63.011 62.100 -0.050 0.000 1.141 112 T CB -0.145 68.727 68.868 0.005 0.000 0.868 112 T HN 0.244 nan 8.240 nan 0.000 0.444 113 I N 1.122 121.635 120.570 -0.095 0.000 2.163 113 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 113 I C 2.868 178.925 176.117 -0.100 0.000 1.085 113 I CA 1.424 62.658 61.300 -0.109 0.000 1.347 113 I CB -0.422 37.526 38.000 -0.087 0.000 1.044 113 I HN 0.295 nan 8.210 nan 0.000 0.408 114 Q N 0.070 119.824 119.800 -0.077 0.000 2.061 114 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 114 Q C 2.344 178.281 176.000 -0.105 0.000 0.984 114 Q CA 1.653 57.413 55.803 -0.073 0.000 0.846 114 Q CB -0.354 28.357 28.738 -0.045 0.000 0.902 114 Q HN 0.403 nan 8.270 nan 0.000 0.421 115 L N 0.792 121.935 121.223 -0.133 0.000 2.012 115 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 115 L C 2.013 178.789 176.870 -0.156 0.000 1.073 115 L CA 1.640 56.376 54.840 -0.175 0.000 0.748 115 L CB -0.457 41.428 42.059 -0.290 0.000 0.891 115 L HN 0.187 nan 8.230 nan 0.000 0.431 116 L N -0.753 120.388 121.223 -0.138 0.000 2.046 116 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 116 L C 2.574 179.441 176.870 -0.004 0.000 1.077 116 L CA 1.520 56.323 54.840 -0.062 0.000 0.747 116 L CB -0.692 41.259 42.059 -0.180 0.000 0.896 116 L HN 0.380 nan 8.230 nan 0.000 0.432 117 E N 0.101 120.263 120.200 -0.062 0.000 2.077 117 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 117 E C 2.228 178.789 176.600 -0.065 0.000 0.989 117 E CA 1.037 57.410 56.400 -0.045 0.000 0.800 117 E CB 0.012 29.677 29.700 -0.059 0.000 0.746 117 E HN 0.370 nan 8.360 nan 0.000 0.452 118 I N 0.898 121.382 120.570 -0.144 0.000 2.315 118 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 118 I C 2.397 178.308 176.117 -0.344 0.000 1.117 118 I CA 1.289 62.448 61.300 -0.236 0.000 1.404 118 I CB -0.927 36.827 38.000 -0.410 0.000 1.071 118 I HN 0.196 nan 8.210 nan 0.000 0.419 119 M N 0.357 119.736 119.600 -0.370 0.000 2.065 119 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 119 M C 2.365 178.665 176.300 -0.000 0.000 1.069 119 M CA 1.888 57.075 55.300 -0.188 0.000 1.110 119 M CB -0.462 32.190 32.600 0.088 0.000 1.328 119 M HN 0.110 nan 8.290 nan 0.000 0.405 120 K N 0.512 120.967 120.400 0.090 0.000 2.044 120 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 120 K C 1.892 178.491 176.600 -0.001 0.000 1.049 120 K CA 1.739 58.086 56.287 0.101 0.000 0.927 120 K CB -0.195 32.432 32.500 0.212 0.000 0.713 120 K HN 0.309 nan 8.250 nan 0.000 0.443 121 A N 0.403 123.196 122.820 -0.046 0.000 2.024 121 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 121 A C 1.107 178.504 177.584 -0.312 0.000 1.164 121 A CA 1.743 53.671 52.037 -0.182 0.000 0.643 121 A CB -0.665 18.190 19.000 -0.241 0.000 0.806 121 A HN 0.536 nan 8.150 nan 0.000 0.451 122 H N -1.874 117.178 119.070 -0.031 0.000 2.520 122 H HA 0.403 4.959 4.556 -0.000 0.000 0.284 122 H C 1.405 176.766 175.328 0.055 0.000 1.037 122 H CA 0.302 56.386 56.048 0.058 0.000 1.168 122 H CB 0.209 30.099 29.762 0.214 0.000 1.497 122 H HN 0.551 nan 8.280 nan 0.000 0.547 123 G N 0.640 109.471 108.800 0.052 0.000 2.153 123 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.252 123 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.252 123 G C -0.085 174.788 174.900 -0.044 0.000 0.994 123 G CA 0.400 45.489 45.100 -0.017 0.000 0.698 123 G HN 0.266 nan 8.290 nan 0.000 0.521 124 V N 0.746 120.662 119.914 0.004 0.000 2.348 124 V HA 0.432 4.552 4.120 -0.000 0.000 0.270 124 V C 0.763 176.651 176.094 -0.343 0.000 1.037 124 V CA 0.013 62.309 62.300 -0.007 0.000 0.872 124 V CB 1.345 33.342 31.823 0.290 0.000 1.002 124 V HN 0.306 nan 8.190 nan 0.000 0.464 125 K N 3.588 123.662 120.400 -0.543 0.000 2.934 125 K HA 0.344 4.664 4.320 -0.000 0.000 0.210 125 K C -0.424 175.845 176.600 -0.551 0.000 1.122 125 K CA -0.305 55.232 56.287 -1.250 0.000 1.033 125 K CB 0.488 32.079 32.500 -1.514 0.000 0.779 125 K HN 0.503 nan 8.250 nan 0.000 0.459 126 N N 1.793 120.393 118.700 -0.167 0.000 2.448 126 N HA 0.300 5.040 4.740 -0.000 0.000 0.279 126 N C -1.513 174.078 175.510 0.134 0.000 1.025 126 N CA -0.503 52.572 53.050 0.041 0.000 0.898 126 N CB 2.175 40.680 38.487 0.031 0.000 1.303 126 N HN 0.068 nan 8.380 nan 0.000 0.495 127 L N 2.061 123.408 121.223 0.207 0.000 2.388 127 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 127 L C -1.414 175.536 176.870 0.133 0.000 0.998 127 L CA -0.727 54.225 54.840 0.187 0.000 0.817 127 L CB 2.194 44.411 42.059 0.262 0.000 1.338 127 L HN 0.171 nan 8.230 nan 0.000 0.414 128 V N 4.358 124.332 119.914 0.101 0.000 2.487 128 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 128 V C -0.888 175.267 176.094 0.102 0.000 1.028 128 V CA -0.472 61.867 62.300 0.065 0.000 0.860 128 V CB 1.489 33.320 31.823 0.013 0.000 0.991 128 V HN 0.665 nan 8.190 nan 0.000 0.427 129 F N 2.723 122.619 119.950 -0.091 0.000 2.520 129 F HA 0.530 5.057 4.527 -0.001 0.000 0.322 129 F C 0.629 176.296 175.800 -0.222 0.000 1.103 129 F CA -0.353 57.574 58.000 -0.122 0.000 0.926 129 F CB 2.047 40.994 39.000 -0.089 0.000 1.154 129 F HN 0.414 nan 8.300 nan 0.000 0.453 130 S N 4.287 119.327 115.700 -1.100 0.000 2.700 130 S HA 0.133 4.603 4.470 -0.000 0.000 0.321 130 S C 0.059 173.648 174.600 -1.684 0.000 1.161 130 S CA -0.240 57.256 58.200 -1.173 0.000 1.078 130 S CB 0.304 63.166 63.200 -0.565 0.000 1.302 130 S HN 0.647 nan 8.310 nan 0.000 0.540 131 S N 2.195 117.101 115.700 -1.323 0.000 2.647 131 S HA 0.785 5.255 4.470 -0.000 0.000 0.284 131 S C -0.052 174.146 174.600 -0.670 0.000 1.134 131 S CA -0.543 57.159 58.200 -0.830 0.000 1.027 131 S CB 1.340 64.326 63.200 -0.357 0.000 1.180 131 S HN 0.610 nan 8.310 nan 0.000 0.521 132 S N -0.921 114.523 115.700 -0.426 0.000 2.537 132 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 132 S C 0.373 174.740 174.600 -0.389 0.000 1.142 132 S CA 0.005 58.004 58.200 -0.335 0.000 0.870 132 S CB 0.911 63.987 63.200 -0.207 0.000 1.112 132 S HN 1.105 nan 8.310 nan 0.000 0.466 133 A N 2.417 124.935 122.820 -0.503 0.000 2.131 133 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 133 A C 2.037 179.423 177.584 -0.330 0.000 1.158 133 A CA 2.287 53.953 52.037 -0.618 0.000 0.665 133 A CB -1.342 16.853 19.000 -1.342 0.000 0.795 133 A HN 0.980 nan 8.150 nan 0.000 0.460 134 T N -0.244 114.152 114.554 -0.263 0.000 2.881 134 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 134 T C 1.794 176.367 174.700 -0.212 0.000 1.068 134 T CA 1.868 63.863 62.100 -0.175 0.000 1.131 134 T CB -0.778 68.035 68.868 -0.092 0.000 0.871 134 T HN 0.733 nan 8.240 nan 0.000 0.479 135 V N -1.330 118.403 119.914 -0.302 0.000 2.867 135 V HA -0.068 4.052 4.120 -0.000 0.000 0.260 135 V C 1.826 177.733 176.094 -0.312 0.000 1.099 135 V CA 1.280 63.404 62.300 -0.293 0.000 1.122 135 V CB -1.479 30.201 31.823 -0.238 0.000 0.708 135 V HN 0.637 nan 8.190 nan 0.000 0.490 136 Y N 2.177 122.365 120.300 -0.186 0.000 2.561 136 Y HA 0.417 4.969 4.550 0.003 0.000 0.291 136 Y C 1.987 177.803 175.900 -0.141 0.000 1.141 136 Y CA 0.481 58.471 58.100 -0.182 0.000 1.303 136 Y CB -0.382 37.826 38.460 -0.419 0.000 1.015 136 Y HN 0.598 nan 8.280 nan 0.000 0.547 137 G N 0.930 109.703 108.800 -0.046 0.000 2.645 137 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 137 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 137 G C -0.614 174.267 174.900 -0.032 0.000 1.322 137 G CA -0.285 44.781 45.100 -0.056 0.000 0.898 137 G HN 0.498 nan 8.290 nan 0.000 0.573 138 N N 2.371 121.060 118.700 -0.018 0.000 2.468 138 N HA 0.430 5.170 4.740 -0.000 0.000 0.265 138 N C -2.493 173.014 175.510 -0.005 0.000 1.199 138 N CA -0.739 52.300 53.050 -0.018 0.000 0.928 138 N CB 0.690 39.176 38.487 -0.001 0.000 1.059 138 N HN 0.396 nan 8.380 nan 0.000 0.467 139 P HA -0.064 nan 4.420 nan 0.000 0.262 139 P C -0.227 177.095 177.300 0.038 0.000 1.182 139 P CA 0.329 63.354 63.100 -0.125 0.000 0.761 139 P CB 0.588 32.141 31.700 -0.245 0.000 0.795 140 Q N 1.818 121.753 119.800 0.226 0.000 2.402 140 Q HA 0.075 4.415 4.340 -0.000 0.000 0.206 140 Q C -0.135 175.974 176.000 0.181 0.000 0.919 140 Q CA 0.634 56.509 55.803 0.120 0.000 0.923 140 Q CB 0.033 28.771 28.738 0.000 0.000 1.048 140 Q HN 0.655 nan 8.270 nan 0.000 0.515 141 Y N -3.026 117.331 120.300 0.095 0.000 2.702 141 Y HA 0.608 5.160 4.550 0.004 0.000 0.336 141 Y C -1.812 174.040 175.900 -0.080 0.000 1.203 141 Y CA -1.559 56.547 58.100 0.010 0.000 1.072 141 Y CB 0.910 39.377 38.460 0.012 0.000 1.327 141 Y HN -0.259 nan 8.280 nan 0.000 0.456 142 L N 2.907 124.177 121.223 0.078 0.000 2.388 142 L HA 0.711 5.051 4.340 -0.000 0.000 0.264 142 L C -2.390 174.468 176.870 -0.020 0.000 0.998 142 L CA -1.934 52.782 54.840 -0.207 0.000 0.817 142 L CB 2.500 44.283 42.059 -0.461 0.000 1.338 142 L HN 0.582 nan 8.230 nan 0.000 0.414 143 P HA 0.272 nan 4.420 nan 0.000 0.276 143 P C -0.987 176.200 177.300 -0.188 0.000 1.252 143 P CA -0.494 62.427 63.100 -0.298 0.000 0.802 143 P CB 0.821 32.513 31.700 -0.013 0.000 1.035 144 L N 2.160 123.177 121.223 -0.343 0.000 2.315 144 L HA 0.180 4.520 4.340 -0.000 0.000 0.283 144 L C 0.847 177.563 176.870 -0.257 0.000 1.089 144 L CA -0.352 54.190 54.840 -0.496 0.000 0.833 144 L CB -0.095 41.523 42.059 -0.735 0.000 1.170 144 L HN 0.460 nan 8.230 nan 0.000 0.442 145 D N 1.335 121.675 120.400 -0.099 0.000 2.326 145 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 145 D C 0.537 176.913 176.300 0.127 0.000 1.023 145 D CA -0.770 53.276 54.000 0.078 0.000 0.966 145 D CB 1.122 42.022 40.800 0.167 0.000 1.156 145 D HN 0.297 nan 8.370 nan 0.000 0.494 146 E N 0.186 120.533 120.200 0.244 0.000 2.267 146 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 146 E C 1.673 178.461 176.600 0.312 0.000 0.998 146 E CA 1.572 58.171 56.400 0.333 0.000 0.830 146 E CB -0.297 29.533 29.700 0.218 0.000 0.751 146 E HN 0.586 nan 8.360 nan 0.000 0.491 147 A N 0.551 123.519 122.820 0.246 0.000 2.169 147 A HA -0.080 4.240 4.320 -0.000 0.000 0.212 147 A C 0.909 178.653 177.584 0.266 0.000 1.153 147 A CA 0.050 52.218 52.037 0.218 0.000 0.756 147 A CB -0.456 18.643 19.000 0.165 0.000 0.813 147 A HN 0.283 nan 8.150 nan 0.000 0.471 148 H N 1.242 120.416 119.070 0.173 0.000 2.871 148 H HA 0.145 4.700 4.556 -0.002 0.000 0.355 148 H C -2.517 172.904 175.328 0.155 0.000 1.092 148 H CA -1.334 54.748 56.048 0.056 0.000 1.420 148 H CB 0.610 30.110 29.762 -0.436 0.000 1.400 148 H HN 0.046 nan 8.280 nan 0.000 0.604 149 P HA 0.003 nan 4.420 nan 0.000 0.266 149 P C -0.630 176.818 177.300 0.246 0.000 1.195 149 P CA 0.171 63.307 63.100 0.059 0.000 0.768 149 P CB 0.394 32.032 31.700 -0.104 0.000 0.838 150 T N -0.703 113.913 114.554 0.103 0.000 2.912 150 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 150 T C 0.167 174.606 174.700 -0.433 0.000 1.030 150 T CA -0.128 61.941 62.100 -0.051 0.000 1.020 150 T CB 1.641 70.535 68.868 0.043 0.000 1.056 150 T HN 0.779 nan 8.240 nan 0.000 0.480 151 G N -0.038 108.205 108.800 -0.928 0.000 2.434 151 G HA2 0.397 4.357 3.960 -0.000 0.000 0.671 151 G HA3 0.397 4.357 3.960 -0.000 0.000 0.671 151 G C 0.486 175.029 174.900 -0.595 0.000 1.280 151 G CA 0.220 44.425 45.100 -1.493 0.000 0.975 151 G HN 2.349 nan 8.290 nan 0.000 0.510 152 G N -2.130 106.429 108.800 -0.401 0.000 2.160 152 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.251 152 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.251 152 G C 0.961 175.762 174.900 -0.165 0.000 1.008 152 G CA 1.062 46.047 45.100 -0.191 0.000 0.724 152 G HN 1.930 nan 8.290 nan 0.000 0.514 153 C N 0.361 119.531 119.300 -0.216 0.000 2.703 153 C HA 0.479 4.939 4.460 -0.000 0.000 0.411 153 C C 2.222 177.156 174.990 -0.092 0.000 1.290 153 C CA 0.711 59.633 59.018 -0.160 0.000 2.054 153 C CB 0.650 28.274 27.740 -0.194 0.000 2.732 153 C HN 0.825 nan 8.230 nan 0.000 0.650 154 T N -1.480 113.033 114.554 -0.068 0.000 3.086 154 T HA 0.120 4.470 4.350 -0.000 0.000 0.250 154 T C 0.052 174.731 174.700 -0.034 0.000 1.074 154 T CA -0.019 62.057 62.100 -0.040 0.000 0.988 154 T CB -0.522 68.328 68.868 -0.029 0.000 0.988 154 T HN 0.893 nan 8.240 nan 0.000 0.530 155 N N -0.600 118.072 118.700 -0.046 0.000 2.525 155 N HA 0.519 5.258 4.740 -0.000 0.000 0.270 155 N C -2.867 172.598 175.510 -0.075 0.000 1.321 155 N CA -2.080 50.939 53.050 -0.051 0.000 0.797 155 N CB 1.164 39.620 38.487 -0.052 0.000 1.529 155 N HN -0.328 nan 8.380 nan 0.000 0.491 156 P HA -0.157 nan 4.420 nan 0.000 0.216 156 P C 0.832 177.992 177.300 -0.234 0.000 1.150 156 P CA 1.090 64.068 63.100 -0.204 0.000 0.837 156 P CB -0.094 31.402 31.700 -0.340 0.000 0.786 157 Y N 0.735 120.869 120.300 -0.276 0.000 2.114 157 Y HA -0.166 4.384 4.550 -0.001 0.000 0.284 157 Y C 2.484 178.328 175.900 -0.094 0.000 1.143 157 Y CA 2.213 60.238 58.100 -0.124 0.000 1.135 157 Y CB -1.086 37.302 38.460 -0.121 0.000 0.980 157 Y HN -0.109 nan 8.280 nan 0.000 0.499 158 G N 0.328 108.984 108.800 -0.239 0.000 2.421 158 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 158 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 158 G C 1.647 176.356 174.900 -0.319 0.000 1.171 158 G CA 1.022 45.925 45.100 -0.329 0.000 0.775 158 G HN 0.382 nan 8.290 nan 0.000 0.543 159 K N 0.778 120.999 120.400 -0.298 0.000 2.063 159 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 159 K C 3.049 179.218 176.600 -0.718 0.000 1.048 159 K CA 1.596 57.578 56.287 -0.509 0.000 0.928 159 K CB -0.208 32.025 32.500 -0.445 0.000 0.713 159 K HN 0.481 nan 8.250 nan 0.000 0.442 160 S N 1.192 116.675 115.700 -0.361 0.000 2.370 160 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 160 S C 1.852 176.384 174.600 -0.114 0.000 1.033 160 S CA 0.977 59.101 58.200 -0.127 0.000 1.011 160 S CB -0.108 63.090 63.200 -0.002 0.000 0.852 160 S HN 0.102 nan 8.310 nan 0.000 0.457 161 K N 0.705 120.971 120.400 -0.223 0.000 2.097 161 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 161 K C 1.789 178.387 176.600 -0.003 0.000 1.049 161 K CA 1.144 57.372 56.287 -0.098 0.000 0.933 161 K CB -0.900 31.429 32.500 -0.284 0.000 0.717 161 K HN 0.576 nan 8.250 nan 0.000 0.442 162 F N 1.255 121.078 119.950 -0.212 0.000 2.146 162 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 162 F C 1.847 177.680 175.800 0.054 0.000 1.096 162 F CA 1.098 59.023 58.000 -0.125 0.000 1.275 162 F CB -0.330 38.563 39.000 -0.179 0.000 1.008 162 F HN -0.162 nan 8.300 nan 0.000 0.480 163 F N 0.873 120.649 119.950 -0.289 0.000 2.134 163 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 163 F C 2.444 178.030 175.800 -0.357 0.000 1.097 163 F CA 1.007 58.779 58.000 -0.379 0.000 1.264 163 F CB -1.576 37.346 39.000 -0.130 0.000 1.001 163 F HN 0.024 nan 8.300 nan 0.000 0.479 164 I N -0.087 120.435 120.570 -0.081 0.000 2.226 164 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 164 I C 2.323 178.206 176.117 -0.390 0.000 1.100 164 I CA 1.325 62.453 61.300 -0.286 0.000 1.374 164 I CB -0.512 37.248 38.000 -0.400 0.000 1.057 164 I HN 0.162 nan 8.210 nan 0.000 0.413 165 E N 0.559 120.596 120.200 -0.272 0.000 2.058 165 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 165 E C 2.123 178.556 176.600 -0.277 0.000 0.997 165 E CA 1.121 57.386 56.400 -0.224 0.000 0.801 165 E CB -0.091 29.545 29.700 -0.106 0.000 0.746 165 E HN 0.435 nan 8.360 nan 0.000 0.450 166 E N 0.451 120.430 120.200 -0.369 0.000 2.077 166 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 166 E C 2.103 178.529 176.600 -0.291 0.000 0.989 166 E CA 0.995 57.182 56.400 -0.355 0.000 0.800 166 E CB -0.234 29.165 29.700 -0.503 0.000 0.746 166 E HN 0.363 nan 8.360 nan 0.000 0.452 167 M N 0.040 119.460 119.600 -0.301 0.000 2.080 167 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 167 M C 2.433 178.541 176.300 -0.321 0.000 1.068 167 M CA 1.396 56.522 55.300 -0.290 0.000 1.109 167 M CB -0.449 31.982 32.600 -0.282 0.000 1.342 167 M HN 0.048 nan 8.290 nan 0.000 0.405 168 I N -0.712 119.648 120.570 -0.350 0.000 2.315 168 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 168 I C 2.688 178.630 176.117 -0.293 0.000 1.117 168 I CA 1.118 62.196 61.300 -0.370 0.000 1.404 168 I CB -0.516 37.267 38.000 -0.361 0.000 1.071 168 I HN 0.282 nan 8.210 nan 0.000 0.419 169 R N 0.882 121.244 120.500 -0.230 0.000 2.096 169 R HA -0.184 4.155 4.340 -0.000 0.000 0.235 169 R C 1.773 177.973 176.300 -0.167 0.000 1.127 169 R CA 1.785 57.784 56.100 -0.168 0.000 0.968 169 R CB -0.141 30.074 30.300 -0.142 0.000 0.861 169 R HN 0.330 nan 8.270 nan 0.000 0.440 170 D N 0.490 120.773 120.400 -0.194 0.000 2.117 170 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 170 D C 1.792 177.972 176.300 -0.200 0.000 0.982 170 D CA 0.667 54.562 54.000 -0.175 0.000 0.828 170 D CB -0.185 40.507 40.800 -0.180 0.000 0.967 170 D HN 0.123 nan 8.370 nan 0.000 0.464 171 L N 0.660 121.706 121.223 -0.294 0.000 2.046 171 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 171 L C 2.178 178.857 176.870 -0.319 0.000 1.077 171 L CA 1.583 56.181 54.840 -0.402 0.000 0.747 171 L CB -0.610 41.025 42.059 -0.706 0.000 0.896 171 L HN 0.056 nan 8.230 nan 0.000 0.432 172 C N -0.923 118.228 119.300 -0.249 0.000 2.446 172 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 172 C C 2.757 177.728 174.990 -0.032 0.000 1.275 172 C CA 0.880 59.851 59.018 -0.079 0.000 1.727 172 C CB -0.794 26.917 27.740 -0.048 0.000 2.010 172 C HN 0.710 nan 8.230 nan 0.000 0.486 173 Q N 1.800 121.561 119.800 -0.065 0.000 2.124 173 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 173 Q C 2.051 178.035 176.000 -0.027 0.000 0.977 173 Q CA 2.330 58.109 55.803 -0.039 0.000 0.850 173 Q CB -0.406 28.301 28.738 -0.052 0.000 0.901 173 Q HN 0.576 nan 8.270 nan 0.000 0.429 174 A N -0.045 122.748 122.820 -0.045 0.000 1.873 174 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 174 A C 0.747 178.341 177.584 0.018 0.000 1.186 174 A CA 1.346 53.368 52.037 -0.026 0.000 0.616 174 A CB -0.263 18.707 19.000 -0.050 0.000 0.823 174 A HN 0.439 nan 8.150 nan 0.000 0.442 175 D N -0.976 119.457 120.400 0.055 0.000 2.453 175 D HA 0.182 4.822 4.640 -0.000 0.000 0.238 175 D C 0.862 177.260 176.300 0.163 0.000 1.088 175 D CA -0.453 53.631 54.000 0.140 0.000 0.854 175 D CB 0.995 41.959 40.800 0.275 0.000 1.076 175 D HN 0.323 nan 8.370 nan 0.000 0.533 176 K N 1.957 122.418 120.400 0.102 0.000 2.442 176 K HA -0.110 4.210 4.320 -0.000 0.000 0.198 176 K C 0.895 177.554 176.600 0.098 0.000 1.042 176 K CA 1.318 57.658 56.287 0.089 0.000 0.958 176 K CB -0.149 32.384 32.500 0.055 0.000 0.766 176 K HN 0.357 nan 8.250 nan 0.000 0.474 177 T N -2.725 111.891 114.554 0.103 0.000 3.088 177 T HA 0.003 4.353 4.350 -0.000 0.000 0.259 177 T C 0.247 174.959 174.700 0.021 0.000 1.122 177 T CA -0.446 61.677 62.100 0.037 0.000 1.095 177 T CB -0.271 68.583 68.868 -0.023 0.000 0.930 177 T HN 0.284 nan 8.240 nan 0.000 0.508 178 W N 2.497 123.798 121.300 0.001 0.000 2.316 178 W HA 0.525 5.185 4.660 -0.001 0.000 0.321 178 W C -0.167 176.355 176.519 0.004 0.000 1.203 178 W CA -0.822 56.523 57.345 0.000 0.000 1.214 178 W CB 0.733 30.183 29.460 -0.017 0.000 1.169 178 W HN 0.022 nan 8.180 nan 0.000 0.561 179 N N 2.459 121.335 118.700 0.293 0.000 2.314 179 N HA 0.711 5.451 4.740 -0.000 0.000 0.294 179 N C -1.375 174.284 175.510 0.248 0.000 1.029 179 N CA -0.610 52.562 53.050 0.204 0.000 0.845 179 N CB 2.012 40.571 38.487 0.120 0.000 1.321 179 N HN 0.404 nan 8.380 nan 0.000 0.481 180 A N 1.344 124.266 122.820 0.171 0.000 2.459 180 A HA 0.546 4.866 4.320 -0.000 0.000 0.296 180 A C -1.137 176.494 177.584 0.079 0.000 1.039 180 A CA -0.579 51.540 52.037 0.137 0.000 0.698 180 A CB 1.157 20.212 19.000 0.092 0.000 1.261 180 A HN 0.314 nan 8.150 nan 0.000 0.405 181 V N 3.628 123.592 119.914 0.084 0.000 2.357 181 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 181 V C -0.326 175.795 176.094 0.046 0.000 1.018 181 V CA -0.250 62.091 62.300 0.067 0.000 0.841 181 V CB 1.109 33.000 31.823 0.112 0.000 0.991 181 V HN 0.722 nan 8.190 nan 0.000 0.437 182 L N 6.434 127.661 121.223 0.006 0.000 2.257 182 L HA 0.544 4.883 4.340 -0.000 0.000 0.290 182 L C -0.546 176.295 176.870 -0.048 0.000 1.044 182 L CA -0.326 54.527 54.840 0.020 0.000 0.810 182 L CB 0.955 43.031 42.059 0.027 0.000 1.193 182 L HN 0.422 nan 8.230 nan 0.000 0.425 183 L N 4.734 125.879 121.223 -0.130 0.000 2.276 183 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 183 L C 0.202 176.912 176.870 -0.266 0.000 1.024 183 L CA -0.459 54.303 54.840 -0.130 0.000 0.826 183 L CB 1.123 43.109 42.059 -0.123 0.000 1.211 183 L HN 0.555 nan 8.230 nan 0.000 0.422 184 R N 3.285 123.738 120.500 -0.078 0.000 2.419 184 R HA 0.270 4.610 4.340 -0.000 0.000 0.305 184 R C -0.988 175.376 176.300 0.107 0.000 1.242 184 R CA -0.576 55.453 56.100 -0.119 0.000 1.105 184 R CB 0.073 30.333 30.300 -0.066 0.000 1.116 184 R HN 0.317 nan 8.270 nan 0.000 0.523 185 Y N 1.939 122.231 120.300 -0.013 0.000 2.480 185 Y HA 0.030 4.579 4.550 -0.001 0.000 0.338 185 Y C 1.064 176.999 175.900 0.059 0.000 1.220 185 Y CA -0.644 57.516 58.100 0.100 0.000 1.430 185 Y CB 0.071 38.573 38.460 0.070 0.000 1.311 185 Y HN 0.357 nan 8.280 nan 0.000 0.575 186 F N 0.540 120.628 119.950 0.231 0.000 2.506 186 F HA 0.200 4.728 4.527 0.003 0.000 0.215 186 F C 0.405 176.267 175.800 0.104 0.000 1.168 186 F CA -0.183 57.899 58.000 0.136 0.000 0.942 186 F CB 0.039 39.103 39.000 0.107 0.000 1.083 186 F HN 0.271 nan 8.300 nan 0.000 0.661 187 N N 1.004 119.852 118.700 0.248 0.000 2.800 187 N HA 0.285 5.024 4.740 -0.000 0.000 0.240 187 N C -2.835 172.811 175.510 0.226 0.000 1.096 187 N CA -1.532 51.598 53.050 0.133 0.000 0.877 187 N CB 0.748 39.126 38.487 -0.181 0.000 1.138 187 N HN -0.136 nan 8.380 nan 0.000 0.509 188 P HA 0.073 nan 4.420 nan 0.000 0.268 188 P C -0.059 177.394 177.300 0.256 0.000 1.204 188 P CA 0.168 63.364 63.100 0.161 0.000 0.768 188 P CB 1.100 32.817 31.700 0.029 0.000 0.842 189 T N 0.817 115.477 114.554 0.176 0.000 2.762 189 T HA 0.671 5.021 4.350 -0.000 0.000 0.301 189 T C -0.423 174.227 174.700 -0.083 0.000 1.299 189 T CA 0.481 62.666 62.100 0.143 0.000 1.005 189 T CB 0.982 69.940 68.868 0.149 0.000 1.377 189 T HN 0.723 nan 8.240 nan 0.000 0.504 190 G N 0.523 109.251 108.800 -0.120 0.000 2.660 190 G HA2 0.472 4.432 3.960 -0.000 0.000 0.247 190 G HA3 0.472 4.432 3.960 -0.000 0.000 0.247 190 G C -0.357 174.399 174.900 -0.239 0.000 1.328 190 G CA -0.148 44.730 45.100 -0.370 0.000 0.884 190 G HN 1.883 nan 8.290 nan 0.000 0.531 191 A N -1.688 120.985 122.820 -0.245 0.000 2.586 191 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 191 A C -0.285 177.459 177.584 0.267 0.000 1.086 191 A CA 0.450 52.497 52.037 0.016 0.000 0.665 191 A CB 0.850 19.866 19.000 0.027 0.000 1.279 191 A HN 1.971 nan 8.150 nan 0.000 0.423 192 H N 0.871 120.184 119.070 0.406 0.000 2.972 192 H HA 0.217 4.773 4.556 -0.000 0.000 0.343 192 H C 1.489 176.938 175.328 0.202 0.000 1.054 192 H CA 0.838 57.066 56.048 0.300 0.000 1.412 192 H CB 1.256 31.111 29.762 0.156 0.000 1.385 192 H HN 0.825 nan 8.280 nan 0.000 0.600 193 A N 3.585 126.176 122.820 -0.381 0.000 2.024 193 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 193 A C 2.468 180.039 177.584 -0.022 0.000 1.164 193 A CA 1.730 53.666 52.037 -0.169 0.000 0.643 193 A CB -0.695 18.179 19.000 -0.209 0.000 0.806 193 A HN 0.811 nan 8.150 nan 0.000 0.451 194 S N -1.661 114.098 115.700 0.099 0.000 2.447 194 S HA 0.241 4.711 4.470 -0.000 0.000 0.233 194 S C 1.675 176.393 174.600 0.197 0.000 1.006 194 S CA 1.326 59.660 58.200 0.223 0.000 0.957 194 S CB -0.674 62.749 63.200 0.372 0.000 0.773 194 S HN 1.968 nan 8.310 nan 0.000 0.507 195 G N -0.321 108.622 108.800 0.239 0.000 2.159 195 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 195 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 195 G C 0.795 175.900 174.900 0.342 0.000 0.977 195 G CA 0.201 45.453 45.100 0.253 0.000 0.652 195 G HN 0.620 nan 8.290 nan 0.000 0.531 196 C N 0.097 119.573 119.300 0.293 0.000 2.467 196 C HA 0.503 4.963 4.460 -0.000 0.000 0.279 196 C C 1.416 176.601 174.990 0.326 0.000 1.347 196 C CA 1.042 60.229 59.018 0.282 0.000 1.748 196 C CB -1.145 26.695 27.740 0.167 0.000 1.977 196 C HN 0.730 nan 8.230 nan 0.000 0.501 197 I N -2.038 118.571 120.570 0.065 0.000 3.042 197 I HA 0.912 5.082 4.170 -0.000 0.000 0.310 197 I C -0.043 175.456 176.117 -1.029 0.000 1.117 197 I CA -0.338 60.767 61.300 -0.325 0.000 1.003 197 I CB 1.805 39.678 38.000 -0.211 0.000 1.228 197 I HN 0.173 nan 8.210 nan 0.000 0.443 198 G N 1.769 109.549 108.800 -1.699 0.000 2.348 198 G HA2 0.220 4.180 3.960 -0.000 0.000 0.296 198 G HA3 0.220 4.180 3.960 -0.000 0.000 0.296 198 G C -2.006 172.337 174.900 -0.928 0.000 1.258 198 G CA -0.745 43.392 45.100 -1.605 0.000 0.868 198 G HN 0.888 nan 8.290 nan 0.000 0.488 199 E N 0.191 119.930 120.200 -0.768 0.000 2.259 199 E HA 0.370 4.720 4.350 -0.000 0.000 0.281 199 E C -1.177 175.395 176.600 -0.047 0.000 1.037 199 E CA -0.288 55.718 56.400 -0.657 0.000 0.854 199 E CB 0.951 29.927 29.700 -1.208 0.000 1.051 199 E HN 0.279 nan 8.360 nan 0.000 0.409 200 D N 6.465 126.889 120.400 0.040 0.000 2.483 200 D HA 0.268 4.908 4.640 -0.000 0.000 0.281 200 D C -2.403 173.944 176.300 0.079 0.000 1.174 200 D CA -2.166 51.915 54.000 0.134 0.000 0.938 200 D CB 0.712 41.641 40.800 0.216 0.000 1.002 200 D HN 0.237 nan 8.370 nan 0.000 0.501 201 P HA 0.062 nan 4.420 nan 0.000 0.265 201 P C -0.502 176.814 177.300 0.026 0.000 1.193 201 P CA 0.019 63.130 63.100 0.018 0.000 0.765 201 P CB 0.493 32.192 31.700 -0.002 0.000 0.823 202 Q N 2.115 121.940 119.800 0.043 0.000 2.361 202 Q HA 0.454 4.794 4.340 -0.000 0.000 0.250 202 Q C 0.948 176.964 176.000 0.026 0.000 1.023 202 Q CA 0.108 55.935 55.803 0.040 0.000 0.915 202 Q CB 0.751 29.517 28.738 0.046 0.000 1.238 202 Q HN 0.829 nan 8.270 nan 0.000 0.451 203 G N 2.660 111.468 108.800 0.012 0.000 2.527 203 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.227 203 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.227 203 G C -0.211 174.695 174.900 0.011 0.000 1.291 203 G CA -0.931 44.177 45.100 0.013 0.000 0.904 203 G HN 0.581 nan 8.290 nan 0.000 0.577 204 I N 2.894 123.488 120.570 0.039 0.000 2.517 204 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 204 I C -1.616 174.570 176.117 0.114 0.000 1.106 204 I CA -1.031 60.313 61.300 0.073 0.000 1.402 204 I CB 0.412 38.495 38.000 0.138 0.000 1.399 204 I HN 0.233 nan 8.210 nan 0.000 0.535 205 P HA 0.147 nan 4.420 nan 0.000 0.271 205 P C 0.004 177.450 177.300 0.243 0.000 1.216 205 P CA -0.201 62.989 63.100 0.151 0.000 0.771 205 P CB 0.676 32.442 31.700 0.110 0.000 0.864 206 N N 1.033 119.830 118.700 0.163 0.000 2.405 206 N HA 0.013 4.753 4.740 -0.000 0.000 0.175 206 N C 0.184 175.796 175.510 0.169 0.000 1.051 206 N CA 0.456 53.600 53.050 0.157 0.000 0.899 206 N CB -0.054 38.486 38.487 0.088 0.000 1.000 206 N HN 0.503 nan 8.380 nan 0.000 0.451 207 N N 0.278 119.070 118.700 0.152 0.000 2.495 207 N HA 0.126 4.866 4.740 -0.000 0.000 0.280 207 N C 1.017 176.621 175.510 0.157 0.000 1.168 207 N CA -0.618 52.522 53.050 0.150 0.000 0.978 207 N CB 1.768 40.333 38.487 0.131 0.000 1.191 207 N HN -0.138 nan 8.380 nan 0.000 0.497 208 L N 1.356 122.664 121.223 0.142 0.000 1.976 208 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 208 L C 1.807 178.718 176.870 0.068 0.000 1.071 208 L CA 1.807 56.696 54.840 0.082 0.000 0.746 208 L CB -0.323 41.781 42.059 0.074 0.000 0.890 208 L HN 0.650 nan 8.230 nan 0.000 0.432 209 M N -0.058 119.568 119.600 0.045 0.000 2.080 209 M HA -0.108 4.371 4.480 -0.000 0.000 0.260 209 M C -0.045 176.271 176.300 0.027 0.000 1.068 209 M CA 1.910 57.208 55.300 -0.003 0.000 1.109 209 M CB -2.796 29.779 32.600 -0.041 0.000 1.342 209 M HN 0.224 nan 8.290 nan 0.000 0.405 210 P HA -0.150 nan 4.420 nan 0.000 0.219 210 P C 1.668 178.967 177.300 -0.001 0.000 1.150 210 P CA 1.301 64.405 63.100 0.006 0.000 0.814 210 P CB -0.375 31.316 31.700 -0.015 0.000 0.787 211 Y N 0.599 120.889 120.300 -0.017 0.000 2.163 211 Y HA -0.176 4.373 4.550 -0.000 0.000 0.288 211 Y C 2.368 178.251 175.900 -0.028 0.000 1.136 211 Y CA 1.251 59.339 58.100 -0.019 0.000 1.147 211 Y CB -0.951 37.495 38.460 -0.024 0.000 0.987 211 Y HN -0.302 nan 8.280 nan 0.000 0.509 212 V N -0.226 119.778 119.914 0.149 0.000 2.287 212 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 212 V C 2.563 178.676 176.094 0.032 0.000 1.053 212 V CA 2.239 64.579 62.300 0.068 0.000 1.027 212 V CB -1.228 30.591 31.823 -0.006 0.000 0.646 212 V HN 0.620 nan 8.190 nan 0.000 0.447 213 S N -0.490 115.232 115.700 0.036 0.000 2.382 213 S HA -0.296 4.174 4.470 -0.000 0.000 0.228 213 S C 1.899 176.528 174.600 0.048 0.000 1.027 213 S CA 1.691 59.946 58.200 0.091 0.000 0.991 213 S CB -0.501 62.768 63.200 0.115 0.000 0.823 213 S HN 0.692 nan 8.310 nan 0.000 0.469 214 Q N 0.297 120.058 119.800 -0.065 0.000 2.167 214 Q HA 0.024 4.363 4.340 -0.000 0.000 0.202 214 Q C 2.309 178.243 176.000 -0.110 0.000 0.970 214 Q CA 1.306 57.024 55.803 -0.142 0.000 0.855 214 Q CB -0.294 28.274 28.738 -0.283 0.000 0.911 214 Q HN 0.523 nan 8.270 nan 0.000 0.438 215 V N 0.724 120.594 119.914 -0.073 0.000 2.323 215 V HA -0.243 3.876 4.120 -0.000 0.000 0.244 215 V C 2.279 178.375 176.094 0.004 0.000 1.041 215 V CA 1.725 64.015 62.300 -0.016 0.000 1.025 215 V CB -0.884 30.973 31.823 0.057 0.000 0.656 215 V HN 0.368 nan 8.190 nan 0.000 0.451 216 A N -0.262 122.568 122.820 0.017 0.000 1.917 216 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 216 A C 2.187 179.830 177.584 0.097 0.000 1.182 216 A CA 2.371 54.408 52.037 0.001 0.000 0.633 216 A CB -0.605 18.356 19.000 -0.065 0.000 0.819 216 A HN 0.526 nan 8.150 nan 0.000 0.448 217 I N -1.668 119.004 120.570 0.170 0.000 3.251 217 I HA 0.160 4.330 4.170 -0.000 0.000 0.277 217 I C 1.405 177.541 176.117 0.031 0.000 1.268 217 I CA 1.142 62.527 61.300 0.142 0.000 1.449 217 I CB 0.071 38.101 38.000 0.051 0.000 1.083 217 I HN 0.508 nan 8.210 nan 0.000 0.464 218 G N 0.774 109.576 108.800 0.004 0.000 2.157 218 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.239 218 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.239 218 G C 1.165 176.037 174.900 -0.046 0.000 0.982 218 G CA 0.325 45.414 45.100 -0.018 0.000 0.650 218 G HN 0.379 nan 8.290 nan 0.000 0.527 219 R N -0.549 119.905 120.500 -0.076 0.000 2.193 219 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 219 R C 0.668 176.898 176.300 -0.116 0.000 1.055 219 R CA 0.651 56.687 56.100 -0.105 0.000 0.995 219 R CB 0.017 30.232 30.300 -0.142 0.000 0.893 219 R HN 0.233 nan 8.270 nan 0.000 0.459 220 R N -0.319 120.109 120.500 -0.121 0.000 2.686 220 R HA 0.076 4.416 4.340 -0.000 0.000 0.286 220 R C 0.176 176.471 176.300 -0.008 0.000 0.969 220 R CA -0.371 55.668 56.100 -0.101 0.000 0.898 220 R CB 1.468 31.605 30.300 -0.272 0.000 1.183 220 R HN 0.097 nan 8.270 nan 0.000 0.456 221 E N 1.543 121.764 120.200 0.035 0.000 2.051 221 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 221 E C -0.325 176.313 176.600 0.063 0.000 0.991 221 E CA 1.302 57.727 56.400 0.042 0.000 0.799 221 E CB 0.314 30.041 29.700 0.045 0.000 0.748 221 E HN 0.600 nan 8.360 nan 0.000 0.449 222 A N -0.225 122.667 122.820 0.121 0.000 2.597 222 A HA 0.442 4.762 4.320 -0.000 0.000 0.292 222 A C -1.661 176.051 177.584 0.214 0.000 1.057 222 A CA -0.763 51.352 52.037 0.130 0.000 0.674 222 A CB 0.807 19.851 19.000 0.075 0.000 1.278 222 A HN 0.183 nan 8.150 nan 0.000 0.416 223 L N 0.821 122.146 121.223 0.171 0.000 2.349 223 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 223 L C -0.306 176.524 176.870 -0.067 0.000 1.115 223 L CA 0.107 54.986 54.840 0.066 0.000 0.820 223 L CB 0.525 42.617 42.059 0.054 0.000 1.135 223 L HN 0.654 nan 8.230 nan 0.000 0.445 224 N N 3.335 121.852 118.700 -0.305 0.000 2.425 224 N HA 0.427 5.166 4.740 -0.000 0.000 0.268 224 N C -1.265 173.941 175.510 -0.507 0.000 0.991 224 N CA -0.618 52.282 53.050 -0.250 0.000 0.931 224 N CB 1.723 40.120 38.487 -0.151 0.000 1.130 224 N HN 0.376 nan 8.380 nan 0.000 0.493 225 V N 3.513 123.270 119.914 -0.261 0.000 2.406 225 V HA 0.214 4.334 4.120 -0.000 0.000 0.272 225 V C -0.216 175.800 176.094 -0.131 0.000 1.043 225 V CA -0.452 61.665 62.300 -0.305 0.000 0.915 225 V CB 0.009 31.755 31.823 -0.130 0.000 0.988 225 V HN 0.640 nan 8.190 nan 0.000 0.466 226 F N 4.352 124.323 119.950 0.035 0.000 2.619 226 F HA 0.530 5.057 4.527 -0.001 0.000 0.350 226 F C 1.244 177.134 175.800 0.151 0.000 1.259 226 F CA 0.098 58.140 58.000 0.071 0.000 1.204 226 F CB 0.179 39.219 39.000 0.067 0.000 1.556 226 F HN 0.781 nan 8.300 nan 0.000 0.650 227 G N 2.895 111.853 108.800 0.264 0.000 2.722 227 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.686 227 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.686 227 G C -0.308 174.689 174.900 0.161 0.000 1.282 227 G CA -0.424 44.764 45.100 0.147 0.000 0.817 227 G HN 0.800 nan 8.290 nan 0.000 0.605 228 N N -0.160 118.583 118.700 0.071 0.000 2.307 228 N HA 0.153 4.893 4.740 -0.000 0.000 0.248 228 N C 0.321 175.858 175.510 0.045 0.000 1.322 228 N CA 0.643 53.751 53.050 0.097 0.000 0.861 228 N CB 0.692 39.234 38.487 0.091 0.000 1.303 228 N HN 0.692 nan 8.380 nan 0.000 0.498 229 D N -0.600 119.761 120.400 -0.066 0.000 2.559 229 D HA 0.101 4.741 4.640 -0.000 0.000 0.234 229 D C -0.537 175.677 176.300 -0.143 0.000 1.226 229 D CA -0.499 53.443 54.000 -0.098 0.000 0.830 229 D CB -0.603 40.123 40.800 -0.123 0.000 1.028 229 D HN 0.092 nan 8.370 nan 0.000 0.492 230 Y N 0.395 120.720 120.300 0.042 0.000 2.326 230 Y HA 0.274 4.824 4.550 0.000 0.000 0.324 230 Y C 1.037 176.961 175.900 0.039 0.000 1.291 230 Y CA -0.834 57.291 58.100 0.042 0.000 1.348 230 Y CB 0.723 39.212 38.460 0.049 0.000 1.294 230 Y HN -0.174 nan 8.280 nan 0.000 0.525 231 D N 1.248 121.789 120.400 0.236 0.000 2.671 231 D HA 0.087 4.727 4.640 -0.000 0.000 0.228 231 D C -0.518 175.861 176.300 0.132 0.000 1.102 231 D CA 0.094 54.180 54.000 0.142 0.000 1.044 231 D CB -0.640 40.226 40.800 0.110 0.000 1.113 231 D HN 0.605 nan 8.370 nan 0.000 0.480 232 T N -2.403 112.231 114.554 0.133 0.000 2.887 232 T HA 0.311 4.661 4.350 -0.000 0.000 0.292 232 T C 1.169 175.917 174.700 0.080 0.000 1.087 232 T CA -0.808 61.353 62.100 0.102 0.000 1.009 232 T CB 1.730 70.662 68.868 0.106 0.000 1.203 232 T HN 0.001 nan 8.240 nan 0.000 0.518 233 E N 0.699 120.934 120.200 0.059 0.000 2.070 233 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 233 E C 1.227 177.857 176.600 0.050 0.000 1.004 233 E CA 2.474 58.901 56.400 0.045 0.000 0.805 233 E CB -0.171 29.547 29.700 0.030 0.000 0.744 233 E HN 0.813 nan 8.360 nan 0.000 0.451 234 D N -2.258 118.176 120.400 0.057 0.000 2.398 234 D HA 0.144 4.784 4.640 -0.000 0.000 0.210 234 D C 1.268 177.613 176.300 0.075 0.000 1.094 234 D CA 0.648 54.682 54.000 0.057 0.000 0.839 234 D CB 0.457 41.284 40.800 0.044 0.000 0.963 234 D HN 0.347 nan 8.370 nan 0.000 0.506 235 G N 0.155 109.015 108.800 0.101 0.000 2.234 235 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 235 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 235 G C 0.576 175.610 174.900 0.224 0.000 0.987 235 G CA 0.743 45.927 45.100 0.140 0.000 0.625 235 G HN 0.848 nan 8.290 nan 0.000 0.532 236 T N -0.837 113.816 114.554 0.165 0.000 2.902 236 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 236 T C 1.024 175.793 174.700 0.114 0.000 0.992 236 T CA 0.345 62.551 62.100 0.178 0.000 1.015 236 T CB 1.795 70.704 68.868 0.067 0.000 1.044 236 T HN 1.527 nan 8.240 nan 0.000 0.520 237 G N 0.103 108.918 108.800 0.025 0.000 2.432 237 G HA2 0.461 4.421 3.960 -0.000 0.000 0.239 237 G HA3 0.461 4.421 3.960 -0.000 0.000 0.239 237 G C -0.622 174.281 174.900 0.004 0.000 1.291 237 G CA -0.555 44.468 45.100 -0.128 0.000 0.863 237 G HN 0.791 nan 8.290 nan 0.000 0.560 238 V N 4.303 124.217 119.914 0.000 0.000 2.417 238 V HA 0.624 4.744 4.120 -0.000 0.000 0.291 238 V C -0.102 176.030 176.094 0.064 0.000 1.024 238 V CA -0.792 61.550 62.300 0.070 0.000 0.861 238 V CB 1.400 33.265 31.823 0.070 0.000 0.985 238 V HN 0.763 nan 8.190 nan 0.000 0.436 239 R N 1.976 122.504 120.500 0.047 0.000 2.808 239 R HA 0.412 4.751 4.340 -0.000 0.000 0.272 239 R C -1.209 174.981 176.300 -0.185 0.000 0.995 239 R CA -0.881 55.133 56.100 -0.143 0.000 0.917 239 R CB 1.928 31.927 30.300 -0.500 0.000 1.217 239 R HN 0.671 nan 8.270 nan 0.000 0.471 240 D N 1.876 122.217 120.400 -0.098 0.000 2.500 240 D HA 0.144 4.784 4.640 -0.000 0.000 0.219 240 D C -0.702 175.575 176.300 -0.037 0.000 1.137 240 D CA -0.284 53.716 54.000 0.001 0.000 0.946 240 D CB -0.129 40.705 40.800 0.057 0.000 1.022 240 D HN 0.213 nan 8.370 nan 0.000 0.518 241 Y N 2.558 122.998 120.300 0.233 0.000 2.442 241 Y HA 0.251 4.801 4.550 -0.000 0.000 0.330 241 Y C 0.784 176.800 175.900 0.193 0.000 1.129 241 Y CA -0.250 57.972 58.100 0.203 0.000 1.365 241 Y CB 0.750 39.309 38.460 0.165 0.000 1.233 241 Y HN 0.294 nan 8.280 nan 0.000 0.529 242 I N 3.109 123.857 120.570 0.296 0.000 2.533 242 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 242 I C -0.679 175.572 176.117 0.224 0.000 1.056 242 I CA -0.938 60.516 61.300 0.256 0.000 1.057 242 I CB 1.101 39.259 38.000 0.263 0.000 1.240 242 I HN 0.605 nan 8.210 nan 0.000 0.423 243 H N 6.438 125.582 119.070 0.123 0.000 3.004 243 H HA 0.005 4.561 4.556 -0.001 0.000 0.316 243 H C 0.928 176.255 175.328 -0.001 0.000 1.014 243 H CA 1.018 57.104 56.048 0.062 0.000 1.454 243 H CB 1.805 31.595 29.762 0.047 0.000 1.472 243 H HN 0.696 nan 8.280 nan 0.000 0.571 244 V N 6.039 125.907 119.914 -0.077 0.000 2.453 244 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 244 V C 2.066 178.123 176.094 -0.061 0.000 1.068 244 V CA 1.962 64.105 62.300 -0.261 0.000 1.070 244 V CB -0.303 31.051 31.823 -0.782 0.000 0.664 244 V HN 0.643 nan 8.190 nan 0.000 0.461 245 V N 0.043 120.135 119.914 0.296 0.000 2.427 245 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 245 V C 2.344 178.539 176.094 0.167 0.000 1.051 245 V CA 2.325 64.740 62.300 0.192 0.000 1.048 245 V CB -0.699 31.181 31.823 0.095 0.000 0.666 245 V HN 0.597 nan 8.190 nan 0.000 0.456 246 D N -0.238 120.285 120.400 0.205 0.000 2.117 246 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 246 D C 2.058 178.647 176.300 0.480 0.000 0.982 246 D CA 1.129 55.324 54.000 0.326 0.000 0.828 246 D CB -0.104 40.872 40.800 0.293 0.000 0.967 246 D HN 0.334 nan 8.370 nan 0.000 0.464 247 L N 0.917 122.306 121.223 0.277 0.000 2.042 247 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 247 L C 2.310 179.258 176.870 0.129 0.000 1.076 247 L CA 1.750 56.642 54.840 0.088 0.000 0.749 247 L CB -0.323 41.665 42.059 -0.118 0.000 0.893 247 L HN -0.055 nan 8.230 nan 0.000 0.432 248 A N -0.534 122.338 122.820 0.086 0.000 1.883 248 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 248 A C 2.299 180.006 177.584 0.205 0.000 1.186 248 A CA 2.138 54.226 52.037 0.085 0.000 0.624 248 A CB -0.539 18.483 19.000 0.037 0.000 0.822 248 A HN 0.472 nan 8.150 nan 0.000 0.444 249 K N -0.825 119.712 120.400 0.228 0.000 2.147 249 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 249 K C 2.011 178.728 176.600 0.194 0.000 1.049 249 K CA 0.943 57.385 56.287 0.258 0.000 0.936 249 K CB -0.439 32.258 32.500 0.328 0.000 0.722 249 K HN 0.496 nan 8.250 nan 0.000 0.446 250 G N 0.417 109.186 108.800 -0.051 0.000 2.462 250 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 250 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 250 G C 0.891 175.561 174.900 -0.384 0.000 1.121 250 G CA 0.953 45.596 45.100 -0.762 0.000 0.758 250 G HN 0.354 nan 8.290 nan 0.000 0.559 251 H N -0.291 118.688 119.070 -0.153 0.000 2.428 251 H HA 0.088 4.645 4.556 0.001 0.000 0.296 251 H C 2.333 177.608 175.328 -0.088 0.000 1.062 251 H CA 0.571 56.569 56.048 -0.083 0.000 1.350 251 H CB 0.074 29.834 29.762 -0.005 0.000 1.403 251 H HN 0.275 nan 8.280 nan 0.000 0.533 252 I N 0.646 121.247 120.570 0.053 0.000 2.315 252 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 252 I C 2.467 178.610 176.117 0.043 0.000 1.117 252 I CA 1.075 62.377 61.300 0.003 0.000 1.404 252 I CB -1.095 36.956 38.000 0.086 0.000 1.071 252 I HN 0.260 nan 8.210 nan 0.000 0.419 253 A N 0.388 123.235 122.820 0.045 0.000 1.933 253 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 253 A C 2.538 180.124 177.584 0.003 0.000 1.175 253 A CA 1.870 53.934 52.037 0.045 0.000 0.628 253 A CB -0.976 18.055 19.000 0.052 0.000 0.814 253 A HN 0.386 nan 8.150 nan 0.000 0.444 254 A N -0.181 122.610 122.820 -0.049 0.000 1.902 254 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 254 A C 2.161 179.761 177.584 0.026 0.000 1.181 254 A CA 1.465 53.490 52.037 -0.020 0.000 0.623 254 A CB -0.608 18.346 19.000 -0.076 0.000 0.818 254 A HN 0.474 nan 8.150 nan 0.000 0.443 255 L N -1.047 120.181 121.223 0.008 0.000 2.042 255 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 255 L C 2.893 179.823 176.870 0.100 0.000 1.076 255 L CA 1.503 56.362 54.840 0.032 0.000 0.749 255 L CB -0.508 41.506 42.059 -0.075 0.000 0.893 255 L HN 0.389 nan 8.230 nan 0.000 0.432 256 R N -0.022 120.545 120.500 0.112 0.000 2.096 256 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 256 R C 2.299 178.656 176.300 0.095 0.000 1.127 256 R CA 1.241 57.414 56.100 0.122 0.000 0.968 256 R CB -0.222 30.149 30.300 0.118 0.000 0.861 256 R HN 0.111 nan 8.270 nan 0.000 0.440 257 K N 1.220 121.670 120.400 0.084 0.000 2.097 257 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 257 K C 1.911 178.571 176.600 0.100 0.000 1.050 257 K CA 1.075 57.418 56.287 0.093 0.000 0.938 257 K CB -0.215 32.352 32.500 0.112 0.000 0.718 257 K HN 0.082 nan 8.250 nan 0.000 0.442 258 L N 0.479 121.759 121.223 0.096 0.000 2.083 258 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 258 L C 2.133 179.052 176.870 0.082 0.000 1.083 258 L CA 1.082 55.977 54.840 0.092 0.000 0.752 258 L CB -0.370 41.742 42.059 0.088 0.000 0.899 258 L HN 0.094 nan 8.230 nan 0.000 0.433 259 K N 0.403 120.855 120.400 0.086 0.000 2.442 259 K HA -0.147 4.173 4.320 -0.000 0.000 0.198 259 K C 1.451 178.090 176.600 0.065 0.000 1.044 259 K CA 0.990 57.323 56.287 0.077 0.000 0.948 259 K CB -0.037 32.515 32.500 0.087 0.000 0.762 259 K HN 0.478 nan 8.250 nan 0.000 0.472 260 E N 0.554 120.796 120.200 0.070 0.000 2.479 260 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 260 E C -0.514 176.122 176.600 0.061 0.000 1.049 260 E CA -0.131 56.307 56.400 0.064 0.000 0.870 260 E CB 0.344 30.087 29.700 0.071 0.000 0.944 260 E HN 0.089 nan 8.360 nan 0.000 0.492 261 Q N -0.754 119.083 119.800 0.061 0.000 2.453 261 Q HA -0.213 4.127 4.340 -0.000 0.000 0.330 261 Q C 0.953 176.993 176.000 0.067 0.000 1.417 261 Q CA 0.923 56.760 55.803 0.057 0.000 0.902 261 Q CB -2.964 25.800 28.738 0.043 0.000 1.154 261 Q HN 0.591 nan 8.270 nan 0.000 0.395 262 C N -2.702 116.646 119.300 0.081 0.000 2.522 262 C HA 0.457 4.917 4.460 -0.000 0.000 0.271 262 C C 1.592 176.631 174.990 0.082 0.000 1.425 262 C CA 0.329 59.400 59.018 0.088 0.000 1.751 262 C CB -1.005 26.803 27.740 0.114 0.000 1.775 262 C HN 1.113 nan 8.230 nan 0.000 0.557 263 G N -0.256 108.596 108.800 0.087 0.000 2.562 263 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.250 263 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.250 263 G C -0.115 174.829 174.900 0.074 0.000 1.269 263 G CA -0.003 45.148 45.100 0.085 0.000 0.919 263 G HN 1.207 nan 8.290 nan 0.000 0.574 264 C N 2.668 121.991 119.300 0.039 0.000 2.482 264 C HA 0.769 5.229 4.460 -0.000 0.000 0.378 264 C C 0.393 175.363 174.990 -0.033 0.000 1.284 264 C CA -0.457 58.561 59.018 -0.000 0.000 1.826 264 C CB -0.863 26.857 27.740 -0.032 0.000 2.473 264 C HN 0.692 nan 8.230 nan 0.000 0.562 265 R N 5.570 126.030 120.500 -0.067 0.000 2.744 265 R HA 0.675 5.015 4.340 -0.000 0.000 0.279 265 R C -1.283 174.791 176.300 -0.375 0.000 0.977 265 R CA -0.611 55.361 56.100 -0.212 0.000 0.906 265 R CB 1.560 31.806 30.300 -0.090 0.000 1.197 265 R HN 0.730 nan 8.270 nan 0.000 0.463 266 I N 2.827 123.009 120.570 -0.647 0.000 2.478 266 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 266 I C -1.183 174.531 176.117 -0.671 0.000 1.042 266 I CA -0.743 60.271 61.300 -0.476 0.000 1.067 266 I CB 1.583 39.458 38.000 -0.209 0.000 1.233 266 I HN 0.449 nan 8.210 nan 0.000 0.431 267 Y N 3.763 124.093 120.300 0.050 0.000 2.492 267 Y HA 0.394 4.943 4.550 -0.002 0.000 0.346 267 Y C 0.085 176.052 175.900 0.113 0.000 0.997 267 Y CA -1.164 56.985 58.100 0.083 0.000 1.025 267 Y CB 1.629 40.115 38.460 0.043 0.000 1.263 267 Y HN 0.443 nan 8.280 nan 0.000 0.454 268 N N 2.561 121.489 118.700 0.380 0.000 2.508 268 N HA 0.317 5.057 4.740 -0.000 0.000 0.264 268 N C -1.045 174.665 175.510 0.333 0.000 1.216 268 N CA 0.002 53.317 53.050 0.442 0.000 0.943 268 N CB 0.911 39.659 38.487 0.435 0.000 1.113 268 N HN 0.580 nan 8.380 nan 0.000 0.447 269 L N 1.680 123.123 121.223 0.366 0.000 2.408 269 L HA 0.523 4.863 4.340 -0.000 0.000 0.257 269 L C 0.612 177.718 176.870 0.394 0.000 1.053 269 L CA -0.536 54.425 54.840 0.203 0.000 0.922 269 L CB 0.984 43.019 42.059 -0.041 0.000 1.261 269 L HN 0.520 nan 8.230 nan 0.000 0.458 270 G N -0.385 108.586 108.800 0.286 0.000 2.766 270 G HA2 0.441 4.401 3.960 -0.000 0.000 0.288 270 G HA3 0.441 4.401 3.960 -0.000 0.000 0.288 270 G C 0.461 175.417 174.900 0.093 0.000 1.408 270 G CA 0.252 45.368 45.100 0.026 0.000 0.852 270 G HN 0.325 nan 8.290 nan 0.000 0.487 271 T N -4.115 110.448 114.554 0.014 0.000 3.037 271 T HA 0.392 4.742 4.350 -0.000 0.000 0.252 271 T C 1.792 176.465 174.700 -0.045 0.000 1.073 271 T CA 1.199 63.303 62.100 0.007 0.000 1.091 271 T CB 0.298 69.199 68.868 0.054 0.000 0.935 271 T HN 2.358 nan 8.240 nan 0.000 0.488 272 G N 0.608 109.359 108.800 -0.081 0.000 2.194 272 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.236 272 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.236 272 G C 0.161 174.993 174.900 -0.113 0.000 0.987 272 G CA 0.107 45.172 45.100 -0.059 0.000 0.635 272 G HN 0.778 nan 8.290 nan 0.000 0.520 273 T N 0.771 115.229 114.554 -0.161 0.000 2.792 273 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 273 T C 0.443 174.887 174.700 -0.426 0.000 0.990 273 T CA 0.255 62.143 62.100 -0.354 0.000 0.960 273 T CB 1.850 70.525 68.868 -0.322 0.000 0.939 273 T HN 1.036 nan 8.240 nan 0.000 0.439 274 G N 1.708 110.111 108.800 -0.662 0.000 2.389 274 G HA2 0.633 4.593 3.960 -0.000 0.000 0.317 274 G HA3 0.633 4.593 3.960 -0.000 0.000 0.317 274 G C -1.653 172.934 174.900 -0.522 0.000 1.137 274 G CA -0.370 44.466 45.100 -0.439 0.000 0.870 274 G HN 0.582 nan 8.290 nan 0.000 0.496 275 Y N 0.097 120.443 120.300 0.076 0.000 2.477 275 Y HA 0.509 5.061 4.550 0.003 0.000 0.347 275 Y C 0.757 176.749 175.900 0.153 0.000 0.981 275 Y CA -0.845 57.321 58.100 0.110 0.000 1.033 275 Y CB 2.375 40.926 38.460 0.152 0.000 1.245 275 Y HN 0.728 nan 8.280 nan 0.000 0.455 276 S N -0.032 115.809 115.700 0.234 0.000 2.645 276 S HA 0.279 4.748 4.470 -0.000 0.000 0.266 276 S C 0.862 175.528 174.600 0.109 0.000 1.258 276 S CA -0.584 57.703 58.200 0.146 0.000 0.990 276 S CB 1.023 64.270 63.200 0.078 0.000 0.967 276 S HN 0.472 nan 8.310 nan 0.000 0.556 277 V N 1.601 121.545 119.914 0.050 0.000 2.255 277 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 277 V C 2.434 178.445 176.094 -0.140 0.000 1.051 277 V CA 2.127 64.400 62.300 -0.044 0.000 1.018 277 V CB -1.241 30.532 31.823 -0.083 0.000 0.641 277 V HN 0.810 nan 8.190 nan 0.000 0.445 278 L N -0.616 120.516 121.223 -0.152 0.000 2.083 278 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 278 L C 2.665 179.462 176.870 -0.122 0.000 1.083 278 L CA 1.590 56.305 54.840 -0.208 0.000 0.752 278 L CB -0.705 41.255 42.059 -0.165 0.000 0.899 278 L HN 0.400 nan 8.230 nan 0.000 0.433 279 Q N -0.779 118.990 119.800 -0.051 0.000 2.119 279 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 279 Q C 2.328 178.261 176.000 -0.112 0.000 0.972 279 Q CA 1.154 56.939 55.803 -0.030 0.000 0.847 279 Q CB -0.039 28.752 28.738 0.088 0.000 0.903 279 Q HN 0.441 nan 8.270 nan 0.000 0.433 280 M N -0.207 119.307 119.600 -0.144 0.000 2.175 280 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 280 M C 2.251 178.429 176.300 -0.203 0.000 1.063 280 M CA 0.995 56.151 55.300 -0.241 0.000 1.119 280 M CB -0.753 31.637 32.600 -0.350 0.000 1.377 280 M HN 0.073 nan 8.290 nan 0.000 0.415 281 V N 0.523 120.328 119.914 -0.181 0.000 2.295 281 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 281 V C 2.665 178.685 176.094 -0.122 0.000 1.049 281 V CA 1.541 63.748 62.300 -0.155 0.000 1.024 281 V CB -0.672 31.034 31.823 -0.194 0.000 0.648 281 V HN 0.453 nan 8.190 nan 0.000 0.447 282 Q N -0.276 119.458 119.800 -0.111 0.000 2.084 282 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 282 Q C 2.446 178.377 176.000 -0.114 0.000 0.978 282 Q CA 1.913 57.663 55.803 -0.088 0.000 0.844 282 Q CB -0.677 28.022 28.738 -0.063 0.000 0.898 282 Q HN 0.652 nan 8.270 nan 0.000 0.426 283 A N 0.464 123.199 122.820 -0.143 0.000 1.972 283 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 283 A C 2.031 179.521 177.584 -0.156 0.000 1.169 283 A CA 1.286 53.227 52.037 -0.159 0.000 0.635 283 A CB -0.289 18.581 19.000 -0.217 0.000 0.810 283 A HN 0.214 nan 8.150 nan 0.000 0.446 284 M N -0.498 119.005 119.600 -0.162 0.000 2.254 284 M HA -0.034 4.445 4.480 -0.000 0.000 0.265 284 M C 1.832 177.995 176.300 -0.229 0.000 1.066 284 M CA 1.077 56.273 55.300 -0.172 0.000 1.123 284 M CB -1.166 31.349 32.600 -0.142 0.000 1.388 284 M HN 0.523 nan 8.290 nan 0.000 0.425 285 E N -0.110 119.978 120.200 -0.186 0.000 2.106 285 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 285 E C 2.022 178.499 176.600 -0.206 0.000 0.984 285 E CA 0.913 57.195 56.400 -0.195 0.000 0.806 285 E CB -0.036 29.590 29.700 -0.123 0.000 0.750 285 E HN 0.445 nan 8.360 nan 0.000 0.458 286 K N 0.944 121.247 120.400 -0.162 0.000 2.026 286 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 286 K C 2.134 178.635 176.600 -0.165 0.000 1.048 286 K CA 1.243 57.447 56.287 -0.138 0.000 0.929 286 K CB -0.092 32.345 32.500 -0.105 0.000 0.713 286 K HN 0.045 nan 8.250 nan 0.000 0.439 287 A N 0.812 123.520 122.820 -0.185 0.000 1.898 287 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 287 A C 2.116 179.470 177.584 -0.383 0.000 1.181 287 A CA 2.121 54.051 52.037 -0.179 0.000 0.620 287 A CB -0.632 18.314 19.000 -0.089 0.000 0.819 287 A HN 0.571 nan 8.150 nan 0.000 0.442 288 S N -2.059 113.212 115.700 -0.715 0.000 2.446 288 S HA 0.337 4.807 4.470 -0.000 0.000 0.225 288 S C 1.590 175.716 174.600 -0.790 0.000 1.016 288 S CA 1.216 58.537 58.200 -1.465 0.000 0.943 288 S CB -0.407 61.692 63.200 -1.835 0.000 0.786 288 S HN 1.942 nan 8.310 nan 0.000 0.508 289 G N 1.181 109.720 108.800 -0.435 0.000 2.155 289 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 289 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 289 G C -0.076 174.684 174.900 -0.235 0.000 0.983 289 G CA 0.560 45.511 45.100 -0.247 0.000 0.676 289 G HN 0.543 nan 8.290 nan 0.000 0.528 290 K N 0.065 120.267 120.400 -0.330 0.000 2.221 290 K HA 0.565 4.885 4.320 -0.000 0.000 0.243 290 K C 0.396 176.890 176.600 -0.176 0.000 0.968 290 K CA -0.840 55.303 56.287 -0.241 0.000 0.846 290 K CB 1.211 33.527 32.500 -0.307 0.000 1.141 290 K HN 0.229 nan 8.250 nan 0.000 0.434 291 K N 1.373 121.708 120.400 -0.108 0.000 2.249 291 K HA 0.384 4.704 4.320 -0.000 0.000 0.280 291 K C -0.068 176.500 176.600 -0.054 0.000 1.033 291 K CA -0.224 56.021 56.287 -0.070 0.000 0.946 291 K CB 0.560 33.032 32.500 -0.047 0.000 1.005 291 K HN 0.418 nan 8.250 nan 0.000 0.469 292 I N 5.390 125.945 120.570 -0.026 0.000 2.668 292 I HA 0.165 4.335 4.170 -0.000 0.000 0.276 292 I C -2.149 174.014 176.117 0.077 0.000 1.139 292 I CA -2.093 59.213 61.300 0.010 0.000 1.133 292 I CB 1.161 39.152 38.000 -0.014 0.000 1.327 292 I HN 0.320 nan 8.210 nan 0.000 0.520 293 P HA 0.124 nan 4.420 nan 0.000 0.269 293 P C -1.260 176.114 177.300 0.123 0.000 1.209 293 P CA 0.324 63.448 63.100 0.039 0.000 0.776 293 P CB 0.436 32.132 31.700 -0.006 0.000 0.876 294 Y N -0.741 119.546 120.300 -0.022 0.000 2.644 294 Y HA 0.764 5.314 4.550 0.001 0.000 0.338 294 Y C -0.864 175.019 175.900 -0.028 0.000 1.119 294 Y CA -1.366 56.714 58.100 -0.033 0.000 1.060 294 Y CB 2.016 40.445 38.460 -0.051 0.000 1.294 294 Y HN 0.424 nan 8.280 nan 0.000 0.472 295 K N 1.516 122.011 120.400 0.159 0.000 2.501 295 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 295 K C -2.201 174.490 176.600 0.151 0.000 0.934 295 K CA -0.801 55.524 56.287 0.063 0.000 0.797 295 K CB 2.560 35.069 32.500 0.014 0.000 1.270 295 K HN 0.713 nan 8.250 nan 0.000 0.431 296 V N 4.549 124.553 119.914 0.150 0.000 2.427 296 V HA 0.157 4.276 4.120 -0.000 0.000 0.268 296 V C 0.640 176.795 176.094 0.101 0.000 1.046 296 V CA -0.396 61.988 62.300 0.139 0.000 0.970 296 V CB 0.465 32.374 31.823 0.143 0.000 1.001 296 V HN 0.612 nan 8.190 nan 0.000 0.476 297 V N 2.942 122.931 119.914 0.125 0.000 3.302 297 V HA 0.983 5.103 4.120 -0.000 0.000 0.304 297 V C 0.578 176.761 176.094 0.147 0.000 1.209 297 V CA -0.756 61.625 62.300 0.135 0.000 1.032 297 V CB 1.379 33.305 31.823 0.172 0.000 1.219 297 V HN 0.878 nan 8.190 nan 0.000 0.469 298 A N 0.309 123.196 122.820 0.111 0.000 2.448 298 A HA 0.399 4.719 4.320 -0.000 0.000 0.239 298 A C 0.680 178.326 177.584 0.103 0.000 1.080 298 A CA -0.244 51.834 52.037 0.068 0.000 0.779 298 A CB -0.296 18.715 19.000 0.017 0.000 1.026 298 A HN 0.854 nan 8.150 nan 0.000 0.499 299 R N -0.099 120.435 120.500 0.056 0.000 2.679 299 R HA 0.146 4.486 4.340 -0.000 0.000 0.268 299 R C 0.485 176.782 176.300 -0.006 0.000 1.044 299 R CA 0.083 56.244 56.100 0.101 0.000 1.105 299 R CB 0.366 30.690 30.300 0.041 0.000 0.989 299 R HN 0.743 nan 8.270 nan 0.000 0.447 300 R N 1.939 122.414 120.500 -0.041 0.000 2.349 300 R HA 0.021 4.361 4.340 -0.000 0.000 0.299 300 R C -0.454 175.788 176.300 -0.098 0.000 1.027 300 R CA -0.436 55.502 56.100 -0.269 0.000 0.958 300 R CB 0.913 30.898 30.300 -0.526 0.000 1.047 300 R HN 0.654 nan 8.270 nan 0.000 0.468 301 E N 2.990 123.121 120.200 -0.115 0.000 2.652 301 E HA -0.060 4.290 4.350 -0.000 0.000 0.255 301 E C 0.501 177.079 176.600 -0.037 0.000 0.952 301 E CA 1.355 57.720 56.400 -0.059 0.000 0.947 301 E CB 0.117 29.775 29.700 -0.070 0.000 0.912 301 E HN 0.871 nan 8.360 nan 0.000 0.489 302 G N 3.747 112.545 108.800 -0.004 0.000 2.199 302 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 302 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 302 G C -0.193 174.717 174.900 0.017 0.000 0.982 302 G CA 0.152 45.253 45.100 0.002 0.000 0.632 302 G HN 0.682 nan 8.290 nan 0.000 0.529 303 D N 0.451 120.877 120.400 0.043 0.000 2.414 303 D HA 0.451 5.091 4.640 -0.000 0.000 0.242 303 D C 1.054 177.362 176.300 0.013 0.000 1.129 303 D CA 0.662 54.682 54.000 0.034 0.000 0.885 303 D CB 1.695 42.546 40.800 0.085 0.000 1.198 303 D HN 0.934 nan 8.370 nan 0.000 0.437 304 V N -0.585 119.281 119.914 -0.080 0.000 2.834 304 V HA 0.698 4.818 4.120 -0.000 0.000 0.313 304 V C 1.091 176.998 176.094 -0.311 0.000 1.060 304 V CA -0.292 61.947 62.300 -0.102 0.000 0.989 304 V CB 1.434 33.215 31.823 -0.070 0.000 1.041 304 V HN 0.529 nan 8.190 nan 0.000 0.459 305 A N 2.662 125.334 122.820 -0.246 0.000 1.858 305 A HA 0.548 4.868 4.320 -0.000 0.000 0.216 305 A C 1.310 178.769 177.584 -0.208 0.000 1.190 305 A CA 1.633 53.458 52.037 -0.353 0.000 0.617 305 A CB -0.590 18.419 19.000 0.016 0.000 0.827 305 A HN 2.187 nan 8.150 nan 0.000 0.443 306 A N -2.632 120.140 122.820 -0.080 0.000 2.520 306 A HA 0.549 4.869 4.320 -0.000 0.000 0.298 306 A C -0.995 176.580 177.584 -0.015 0.000 1.051 306 A CA 0.129 52.172 52.037 0.010 0.000 0.690 306 A CB 1.098 20.167 19.000 0.116 0.000 1.281 306 A HN 1.106 nan 8.150 nan 0.000 0.402 307 C N 2.650 121.983 119.300 0.055 0.000 2.607 307 C HA 0.859 5.319 4.460 -0.000 0.000 0.350 307 C C -1.818 173.297 174.990 0.208 0.000 1.101 307 C CA -0.632 58.397 59.018 0.018 0.000 1.282 307 C CB -0.141 27.608 27.740 0.015 0.000 1.825 307 C HN 1.326 nan 8.230 nan 0.000 0.460 308 Y N 3.081 123.443 120.300 0.102 0.000 2.609 308 Y HA 0.827 5.374 4.550 -0.005 0.000 0.336 308 Y C -0.336 175.461 175.900 -0.172 0.000 1.129 308 Y CA -0.586 57.505 58.100 -0.014 0.000 1.040 308 Y CB 0.589 38.990 38.460 -0.098 0.000 1.310 308 Y HN 0.865 nan 8.280 nan 0.000 0.460 309 A N 1.889 124.421 122.820 -0.481 0.000 2.279 309 A HA 0.475 4.795 4.320 -0.000 0.000 0.303 309 A C -0.651 176.827 177.584 -0.175 0.000 1.108 309 A CA -0.725 50.949 52.037 -0.605 0.000 0.830 309 A CB 0.536 18.835 19.000 -1.168 0.000 1.106 309 A HN 0.745 nan 8.150 nan 0.000 0.493 310 N N 1.336 119.979 118.700 -0.094 0.000 2.501 310 N HA 0.309 5.049 4.740 -0.000 0.000 0.245 310 N C -2.288 173.240 175.510 0.030 0.000 0.974 310 N CA -2.055 50.998 53.050 0.004 0.000 0.941 310 N CB 1.484 39.998 38.487 0.045 0.000 1.122 310 N HN 0.266 nan 8.380 nan 0.000 0.507 311 P HA 0.052 nan 4.420 nan 0.000 0.257 311 P C 0.865 178.222 177.300 0.095 0.000 1.281 311 P CA 0.187 63.332 63.100 0.075 0.000 0.826 311 P CB 0.154 31.874 31.700 0.033 0.000 1.237 312 S N 0.397 116.146 115.700 0.082 0.000 2.356 312 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 312 S C 1.909 176.573 174.600 0.107 0.000 1.032 312 S CA 0.842 59.088 58.200 0.078 0.000 1.005 312 S CB -1.603 61.634 63.200 0.062 0.000 0.867 312 S HN 0.074 nan 8.310 nan 0.000 0.449 313 L N 2.212 123.527 121.223 0.154 0.000 2.046 313 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 313 L C 2.709 179.689 176.870 0.184 0.000 1.077 313 L CA 1.697 56.661 54.840 0.207 0.000 0.747 313 L CB -1.152 41.081 42.059 0.290 0.000 0.896 313 L HN 0.378 nan 8.230 nan 0.000 0.432 314 A N -1.204 121.734 122.820 0.196 0.000 1.902 314 A HA -0.269 4.050 4.320 -0.000 0.000 0.217 314 A C 2.204 179.829 177.584 0.068 0.000 1.181 314 A CA 1.880 53.969 52.037 0.088 0.000 0.623 314 A CB -0.570 18.610 19.000 0.300 0.000 0.818 314 A HN 0.636 nan 8.150 nan 0.000 0.443 315 Q N -0.674 119.182 119.800 0.092 0.000 2.084 315 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 315 Q C 2.008 178.019 176.000 0.020 0.000 0.978 315 Q CA 1.837 57.662 55.803 0.037 0.000 0.844 315 Q CB -0.142 28.601 28.738 0.007 0.000 0.898 315 Q HN 0.794 nan 8.270 nan 0.000 0.426 316 E N -0.349 119.871 120.200 0.033 0.000 2.112 316 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 316 E C 1.683 178.301 176.600 0.030 0.000 0.979 316 E CA 0.812 57.233 56.400 0.035 0.000 0.814 316 E CB 0.314 30.049 29.700 0.058 0.000 0.762 316 E HN 0.219 nan 8.360 nan 0.000 0.460 317 E N -0.012 120.197 120.200 0.015 0.000 2.256 317 E HA 0.005 4.355 4.350 -0.000 0.000 0.198 317 E C 1.888 178.397 176.600 -0.150 0.000 0.908 317 E CA 0.151 56.559 56.400 0.014 0.000 0.915 317 E CB -0.158 29.657 29.700 0.192 0.000 0.890 317 E HN 0.093 nan 8.360 nan 0.000 0.484 318 L N 0.700 121.644 121.223 -0.465 0.000 2.395 318 L HA 0.207 4.547 4.340 -0.000 0.000 0.218 318 L C 0.934 177.729 176.870 -0.124 0.000 1.130 318 L CA 1.619 56.148 54.840 -0.517 0.000 0.826 318 L CB -0.274 41.243 42.059 -0.904 0.000 0.941 318 L HN 0.296 nan 8.230 nan 0.000 0.451 319 G N -0.991 107.783 108.800 -0.042 0.000 2.298 319 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.287 319 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.287 319 G C -0.396 174.578 174.900 0.123 0.000 1.075 319 G CA 0.456 45.576 45.100 0.033 0.000 0.960 319 G HN 0.536 nan 8.290 nan 0.000 0.502 320 W N -0.312 120.936 121.300 -0.088 0.000 3.217 320 W HA 0.689 5.349 4.660 -0.000 0.000 0.323 320 W C -0.620 175.876 176.519 -0.039 0.000 1.216 320 W CA -0.279 57.032 57.345 -0.056 0.000 1.194 320 W CB 1.833 31.254 29.460 -0.066 0.000 1.397 320 W HN 0.520 nan 8.180 nan 0.000 0.537 321 T N 2.939 116.791 114.554 -1.170 0.000 2.889 321 T HA 0.638 4.988 4.350 -0.000 0.000 0.315 321 T C -1.216 172.536 174.700 -1.580 0.000 1.291 321 T CA -0.306 61.047 62.100 -1.244 0.000 1.028 321 T CB 1.004 69.569 68.868 -0.505 0.000 1.235 321 T HN 0.846 nan 8.240 nan 0.000 0.491 322 A N 1.883 124.016 122.820 -1.146 0.000 2.404 322 A HA 0.655 4.975 4.320 -0.000 0.000 0.273 322 A C 1.251 178.647 177.584 -0.313 0.000 1.144 322 A CA 0.284 51.989 52.037 -0.552 0.000 0.806 322 A CB 0.029 18.916 19.000 -0.189 0.000 1.080 322 A HN 1.100 nan 8.150 nan 0.000 0.509 323 A N 3.328 126.009 122.820 -0.231 0.000 2.044 323 A HA 0.353 4.673 4.320 -0.000 0.000 0.213 323 A C 0.741 178.264 177.584 -0.101 0.000 1.169 323 A CA 0.279 52.220 52.037 -0.161 0.000 0.724 323 A CB -0.156 18.756 19.000 -0.147 0.000 0.840 323 A HN 0.717 nan 8.150 nan 0.000 0.463 324 L N 0.546 121.718 121.223 -0.085 0.000 2.326 324 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 324 L C 0.932 177.822 176.870 0.032 0.000 1.092 324 L CA -0.564 54.243 54.840 -0.055 0.000 0.810 324 L CB 1.046 43.002 42.059 -0.172 0.000 1.153 324 L HN 0.264 nan 8.230 nan 0.000 0.439 325 G N 1.146 109.967 108.800 0.036 0.000 2.535 325 G HA2 0.324 4.284 3.960 -0.000 0.000 0.303 325 G HA3 0.324 4.284 3.960 -0.000 0.000 0.303 325 G C 0.572 175.508 174.900 0.061 0.000 1.237 325 G CA -0.688 44.448 45.100 0.060 0.000 0.986 325 G HN 0.557 nan 8.290 nan 0.000 0.494 326 L N -0.248 120.983 121.223 0.014 0.000 1.990 326 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 326 L C 2.212 179.031 176.870 -0.085 0.000 1.072 326 L CA 2.492 57.262 54.840 -0.117 0.000 0.755 326 L CB -0.576 41.230 42.059 -0.422 0.000 0.889 326 L HN 0.514 nan 8.230 nan 0.000 0.432 327 D N -0.907 119.455 120.400 -0.062 0.000 2.123 327 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 327 D C 2.309 178.617 176.300 0.014 0.000 0.992 327 D CA 0.805 54.782 54.000 -0.039 0.000 0.833 327 D CB -0.210 40.567 40.800 -0.037 0.000 0.954 327 D HN 0.219 nan 8.370 nan 0.000 0.455 328 R N 0.238 120.765 120.500 0.046 0.000 2.081 328 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 328 R C 2.378 178.788 176.300 0.183 0.000 1.131 328 R CA 0.657 56.816 56.100 0.097 0.000 0.960 328 R CB -0.676 29.669 30.300 0.075 0.000 0.856 328 R HN 0.326 nan 8.270 nan 0.000 0.436 329 M N -0.795 118.920 119.600 0.191 0.000 2.080 329 M HA -0.235 4.244 4.480 -0.000 0.000 0.260 329 M C 2.578 178.892 176.300 0.024 0.000 1.068 329 M CA 1.650 57.014 55.300 0.107 0.000 1.109 329 M CB -0.405 32.221 32.600 0.044 0.000 1.342 329 M HN 0.123 nan 8.290 nan 0.000 0.405 330 C N 0.299 119.604 119.300 0.008 0.000 2.446 330 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 330 C C 2.440 177.487 174.990 0.095 0.000 1.275 330 C CA 0.840 59.863 59.018 0.008 0.000 1.727 330 C CB -1.067 26.639 27.740 -0.057 0.000 2.010 330 C HN 0.556 nan 8.230 nan 0.000 0.486 331 E N 1.014 121.273 120.200 0.098 0.000 2.051 331 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 331 E C 1.582 178.294 176.600 0.187 0.000 0.991 331 E CA 1.430 57.921 56.400 0.152 0.000 0.799 331 E CB -0.182 29.583 29.700 0.108 0.000 0.748 331 E HN 0.594 nan 8.360 nan 0.000 0.449 332 D N 0.451 120.948 120.400 0.162 0.000 2.144 332 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 332 D C 1.930 178.332 176.300 0.169 0.000 0.978 332 D CA 0.505 54.607 54.000 0.170 0.000 0.833 332 D CB -0.188 40.759 40.800 0.244 0.000 0.961 332 D HN 0.059 nan 8.370 nan 0.000 0.470 333 L N 0.315 121.625 121.223 0.145 0.000 2.017 333 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 333 L C 2.076 179.085 176.870 0.232 0.000 1.073 333 L CA 1.642 56.590 54.840 0.181 0.000 0.745 333 L CB -0.847 41.280 42.059 0.113 0.000 0.894 333 L HN 0.251 nan 8.230 nan 0.000 0.432 334 W N 0.855 122.175 121.300 0.033 0.000 2.358 334 W HA -0.267 4.393 4.660 -0.000 0.000 0.303 334 W C 2.611 179.133 176.519 0.006 0.000 1.208 334 W CA 1.721 59.064 57.345 -0.003 0.000 1.274 334 W CB -0.129 29.319 29.460 -0.020 0.000 1.138 334 W HN 0.250 nan 8.180 nan 0.000 0.515 335 R N 0.511 120.962 120.500 -0.082 0.000 2.083 335 R HA -0.262 4.078 4.340 -0.000 0.000 0.237 335 R C 2.433 178.635 176.300 -0.162 0.000 1.137 335 R CA 2.295 58.290 56.100 -0.175 0.000 0.951 335 R CB -1.490 28.820 30.300 0.018 0.000 0.851 335 R HN 0.455 nan 8.270 nan 0.000 0.434 336 W N 1.507 122.699 121.300 -0.181 0.000 2.355 336 W HA -0.270 4.390 4.660 -0.000 0.000 0.309 336 W C 1.726 178.076 176.519 -0.282 0.000 1.206 336 W CA 1.597 58.835 57.345 -0.177 0.000 1.284 336 W CB -0.290 29.111 29.460 -0.098 0.000 1.145 336 W HN 0.225 nan 8.180 nan 0.000 0.502 337 Q N 1.394 120.841 119.800 -0.588 0.000 2.084 337 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 337 Q C 2.411 177.931 176.000 -0.801 0.000 0.978 337 Q CA 2.651 57.994 55.803 -0.767 0.000 0.844 337 Q CB -0.658 27.830 28.738 -0.417 0.000 0.898 337 Q HN 0.311 nan 8.270 nan 0.000 0.426 338 K N -0.445 119.372 120.400 -0.973 0.000 2.025 338 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 338 K C 1.990 178.266 176.600 -0.539 0.000 1.049 338 K CA 1.534 57.278 56.287 -0.906 0.000 0.933 338 K CB -0.018 31.769 32.500 -1.189 0.000 0.714 338 K HN 0.342 nan 8.250 nan 0.000 0.438 339 Q N -0.174 119.350 119.800 -0.460 0.000 2.369 339 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 339 Q C -0.113 175.676 176.000 -0.351 0.000 0.963 339 Q CA 0.595 56.215 55.803 -0.304 0.000 0.894 339 Q CB 0.289 28.923 28.738 -0.172 0.000 0.965 339 Q HN 0.280 nan 8.270 nan 0.000 0.475 340 N N 0.283 118.645 118.700 -0.562 0.000 2.752 340 N HA 0.134 4.874 4.740 -0.000 0.000 0.260 340 N C -2.400 172.696 175.510 -0.691 0.000 1.562 340 N CA -0.936 51.719 53.050 -0.659 0.000 0.788 340 N CB 1.467 39.330 38.487 -1.040 0.000 1.192 340 N HN -0.021 nan 8.380 nan 0.000 0.503 341 P HA -0.080 nan 4.420 nan 0.000 0.216 341 P C 0.755 177.836 177.300 -0.365 0.000 1.150 341 P CA 1.390 64.256 63.100 -0.390 0.000 0.843 341 P CB 0.365 31.903 31.700 -0.270 0.000 0.787 342 S N -1.471 114.017 115.700 -0.354 0.000 2.574 342 S HA 0.482 4.952 4.470 -0.000 0.000 0.242 342 S C 1.038 175.417 174.600 -0.368 0.000 0.982 342 S CA 0.125 58.142 58.200 -0.305 0.000 0.977 342 S CB -0.103 62.957 63.200 -0.234 0.000 0.814 342 S HN 0.460 nan 8.310 nan 0.000 0.464 343 G N 2.053 110.528 108.800 -0.542 0.000 2.539 343 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 343 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 343 G C -0.321 174.295 174.900 -0.474 0.000 1.233 343 G CA -0.426 44.305 45.100 -0.615 0.000 0.936 343 G HN 0.313 nan 8.290 nan 0.000 0.571 344 F N 1.409 121.264 119.950 -0.159 0.000 2.435 344 F HA 0.548 5.075 4.527 -0.000 0.000 0.316 344 F C 1.644 177.040 175.800 -0.673 0.000 1.220 344 F CA 1.464 59.327 58.000 -0.230 0.000 1.241 344 F CB 1.030 40.023 39.000 -0.011 0.000 1.234 344 F HN 1.319 nan 8.300 nan 0.000 0.569 345 G N -0.959 107.750 108.800 -0.152 0.000 2.294 345 G HA2 0.418 4.378 3.960 -0.000 0.000 0.061 345 G HA3 0.418 4.378 3.960 -0.000 0.000 0.061 345 G C -0.426 174.590 174.900 0.193 0.000 0.835 345 G CA 0.066 45.102 45.100 -0.106 0.000 1.182 345 G HN 0.872 nan 8.290 nan 0.000 0.449 346 T N 0.000 114.608 114.554 0.091 0.000 3.816 346 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 346 T CA 0.000 62.150 62.100 0.083 0.000 1.349 346 T CB 0.000 68.902 68.868 0.056 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658