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 2v47_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 L N -0.593 120.629 121.223 -0.001 0.000 2.643 6 L HA 0.646 4.986 4.340 -0.000 0.000 0.256 6 L C 0.064 176.933 176.870 -0.002 0.000 0.931 6 L CA -0.737 54.102 54.840 -0.001 0.000 0.895 6 L CB 2.212 44.270 42.059 -0.002 0.000 1.430 6 L HN 0.258 nan 8.230 nan 0.000 0.419 7 R N 2.054 122.553 120.500 -0.002 0.000 2.070 7 R HA 0.209 4.549 4.340 -0.000 0.000 0.232 7 R C -1.640 174.659 176.300 -0.002 0.000 1.138 7 R CA 1.432 57.532 56.100 -0.002 0.000 0.936 7 R CB -1.542 28.757 30.300 -0.002 0.000 0.839 7 R HN 0.626 nan 8.270 nan 0.000 0.429 8 P HA -0.074 nan 4.420 nan 0.000 0.266 8 P C -0.764 176.535 177.300 -0.002 0.000 1.186 8 P CA 0.487 63.586 63.100 -0.002 0.000 0.767 8 P CB 0.115 31.814 31.700 -0.002 0.000 0.820 9 N N 2.409 121.108 118.700 -0.002 0.000 2.722 9 N HA -0.173 4.567 4.740 -0.000 0.000 0.274 9 N C -1.248 174.260 175.510 -0.002 0.000 0.987 9 N CA 0.267 53.315 53.050 -0.002 0.000 0.817 9 N CB -0.139 38.347 38.487 -0.002 0.000 0.921 9 N HN 0.334 nan 8.380 nan 0.000 0.565 10 P HA 0.180 nan 4.420 nan 0.000 0.255 10 P C 0.756 178.055 177.300 -0.002 0.000 1.248 10 P CA 0.775 63.874 63.100 -0.002 0.000 0.807 10 P CB 0.568 32.267 31.700 -0.002 0.000 1.150 11 G N -0.857 107.942 108.800 -0.002 0.000 2.435 11 G HA2 0.437 4.397 3.960 -0.000 0.000 0.228 11 G HA3 0.437 4.397 3.960 -0.000 0.000 0.228 11 G C -1.493 173.406 174.900 -0.002 0.000 1.198 11 G CA 0.236 45.335 45.100 -0.002 0.000 0.948 11 G HN 0.156 nan 8.290 nan 0.000 0.487 12 A N -0.614 122.205 122.820 -0.002 0.000 1.822 12 A HA 0.191 4.511 4.320 -0.000 0.000 0.430 12 A C 0.070 177.653 177.584 -0.002 0.000 0.670 12 A CA 1.280 53.315 52.037 -0.002 0.000 0.445 12 A CB -1.809 17.189 19.000 -0.003 0.000 2.517 12 A HN 2.326 nan 8.150 nan 0.000 0.345 13 N N 1.592 120.290 118.700 -0.002 0.000 2.675 13 N HA 0.545 5.285 4.740 -0.000 0.000 0.254 13 N C -0.642 174.867 175.510 -0.002 0.000 1.224 13 N CA -0.565 52.484 53.050 -0.002 0.000 0.777 13 N CB 0.929 39.415 38.487 -0.002 0.000 1.256 13 N HN 0.808 nan 8.380 nan 0.000 0.531 14 K N 2.433 122.831 120.400 -0.002 0.000 6.228 14 K HA -0.217 4.103 4.320 -0.000 0.000 0.581 14 K C -0.957 175.642 176.600 -0.002 0.000 1.437 14 K CA 0.183 56.469 56.287 -0.002 0.000 1.549 14 K CB -0.748 31.751 32.500 -0.002 0.000 1.807 14 K HN 0.868 nan 8.250 nan 0.000 0.358 15 R N -0.532 119.967 120.500 -0.002 0.000 2.714 15 R HA -0.115 4.225 4.340 -0.000 0.000 0.287 15 R C 0.370 176.669 176.300 -0.002 0.000 1.029 15 R CA 0.407 56.506 56.100 -0.002 0.000 0.637 15 R CB -0.858 29.442 30.300 -0.001 0.000 1.479 15 R HN 0.700 nan 8.270 nan 0.000 0.380 16 R N 2.058 122.556 120.500 -0.002 0.000 2.470 16 R HA 0.075 4.415 4.340 -0.000 0.000 0.210 16 R C 0.637 176.935 176.300 -0.003 0.000 0.873 16 R CA 0.763 56.861 56.100 -0.002 0.000 1.015 16 R CB 0.168 30.466 30.300 -0.003 0.000 1.348 16 R HN 0.333 nan 8.270 nan 0.000 0.650 17 K N 2.368 122.766 120.400 -0.003 0.000 3.657 17 K HA -0.187 4.133 4.320 -0.000 0.000 0.269 17 K C 0.266 176.864 176.600 -0.004 0.000 0.797 17 K CA 0.282 56.566 56.287 -0.004 0.000 0.585 17 K CB -0.296 32.202 32.500 -0.004 0.000 1.714 17 K HN 0.075 nan 8.250 nan 0.000 0.448 18 R N 0.414 120.912 120.500 -0.004 0.000 2.447 18 R HA -0.097 4.243 4.340 -0.000 0.000 0.215 18 R C 0.549 176.846 176.300 -0.005 0.000 1.130 18 R CA 1.155 57.253 56.100 -0.004 0.000 1.075 18 R CB -0.632 29.666 30.300 -0.004 0.000 0.824 18 R HN 0.369 nan 8.270 nan 0.000 0.484 19 V N -1.146 118.764 119.914 -0.006 0.000 2.276 19 V HA 0.451 4.571 4.120 -0.000 0.000 0.249 19 V C 0.980 177.069 176.094 -0.008 0.000 1.160 19 V CA -0.726 61.569 62.300 -0.007 0.000 1.042 19 V CB 0.461 32.279 31.823 -0.009 0.000 1.224 19 V HN 0.093 nan 8.190 nan 0.000 0.496 20 G N 4.724 113.519 108.800 -0.008 0.000 2.590 20 G HA2 0.323 4.283 3.960 -0.000 0.000 0.276 20 G HA3 0.323 4.283 3.960 -0.000 0.000 0.276 20 G C 0.215 175.108 174.900 -0.012 0.000 1.337 20 G CA -0.693 44.402 45.100 -0.009 0.000 1.030 20 G HN 1.038 nan 8.290 nan 0.000 0.534 21 R N 0.003 120.493 120.500 -0.017 0.000 2.295 21 R HA 0.451 4.791 4.340 -0.000 0.000 0.324 21 R C -0.174 176.114 176.300 -0.020 0.000 0.968 21 R CA -0.430 55.659 56.100 -0.020 0.000 0.837 21 R CB 0.848 31.131 30.300 -0.028 0.000 1.133 21 R HN 0.549 nan 8.270 nan 0.000 0.450 22 G N 3.756 112.547 108.800 -0.015 0.000 2.333 22 G HA2 0.403 4.363 3.960 -0.000 0.000 0.290 22 G HA3 0.403 4.363 3.960 -0.000 0.000 0.290 22 G C -2.168 172.725 174.900 -0.011 0.000 1.150 22 G CA -1.276 43.817 45.100 -0.012 0.000 0.895 22 G HN 0.506 nan 8.290 nan 0.000 0.444 23 P HA 0.254 nan 4.420 nan 0.000 0.236 23 P C 0.402 177.700 177.300 -0.003 0.000 1.749 23 P CA -0.139 62.953 63.100 -0.013 0.000 0.994 23 P CB 0.965 32.649 31.700 -0.027 0.000 1.599 24 G N -0.030 108.770 108.800 0.001 0.000 4.160 24 G HA2 0.422 4.382 3.960 -0.000 0.000 0.341 24 G HA3 0.422 4.382 3.960 -0.000 0.000 0.341 24 G C 0.130 175.036 174.900 0.010 0.000 1.510 24 G CA -0.145 44.958 45.100 0.005 0.000 1.011 24 G HN 0.258 nan 8.290 nan 0.000 0.491 25 S N 0.400 116.110 115.700 0.017 0.000 4.383 25 S HA 0.833 5.303 4.470 -0.000 0.000 0.216 25 S C 1.038 175.657 174.600 0.031 0.000 1.122 25 S CA 0.419 58.635 58.200 0.027 0.000 1.745 25 S CB 1.333 64.558 63.200 0.041 0.000 1.094 25 S HN 1.045 nan 8.310 nan 0.000 0.754 26 G N -0.587 108.245 108.800 0.053 0.000 3.258 26 G HA2 0.260 4.220 3.960 -0.000 0.000 0.175 26 G HA3 0.260 4.220 3.960 -0.000 0.000 0.175 26 G C -0.455 174.486 174.900 0.069 0.000 1.261 26 G CA -0.110 45.017 45.100 0.046 0.000 0.881 26 G HN 0.884 nan 8.290 nan 0.000 0.851 27 H N -0.695 118.373 119.070 -0.004 0.000 3.013 27 H HA 0.543 5.099 4.556 -0.000 0.000 0.326 27 H C 0.510 175.833 175.328 -0.007 0.000 0.973 27 H CA 0.319 56.364 56.048 -0.004 0.000 1.369 27 H CB 1.132 30.892 29.762 -0.004 0.000 1.598 27 H HN 0.646 nan 8.280 nan 0.000 0.518 28 G N 3.414 112.327 108.800 0.188 0.000 2.317 28 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.196 28 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.196 28 G C -1.377 173.550 174.900 0.045 0.000 1.255 28 G CA -0.974 44.218 45.100 0.154 0.000 1.243 28 G HN 0.535 nan 8.290 nan 0.000 0.535 29 K N 1.324 121.739 120.400 0.024 0.000 2.276 29 K HA 0.769 5.089 4.320 -0.000 0.000 0.283 29 K C 0.220 176.822 176.600 0.004 0.000 1.044 29 K CA 0.414 56.699 56.287 -0.004 0.000 0.944 29 K CB 1.342 33.822 32.500 -0.034 0.000 1.012 29 K HN 0.780 nan 8.250 nan 0.000 0.472 30 T N -0.254 114.301 114.554 0.001 0.000 2.653 30 T HA 0.550 4.900 4.350 -0.000 0.000 0.306 30 T C 0.294 174.996 174.700 0.003 0.000 1.426 30 T CA -0.373 61.730 62.100 0.004 0.000 1.008 30 T CB 0.900 69.773 68.868 0.008 0.000 1.692 30 T HN 0.448 nan 8.240 nan 0.000 0.483 31 A N 0.507 123.329 122.820 0.004 0.000 3.081 31 A HA -0.382 3.938 4.320 -0.000 0.000 0.370 31 A C 2.201 179.789 177.584 0.007 0.000 2.103 31 A CA 4.514 56.553 52.037 0.004 0.000 0.973 31 A CB -2.686 16.315 19.000 0.002 0.000 1.467 31 A HN 1.674 nan 8.150 nan 0.000 0.647 32 T N -1.790 112.769 114.554 0.009 0.000 2.708 32 T HA 0.146 4.496 4.350 -0.000 0.000 0.266 32 T C 0.983 175.694 174.700 0.018 0.000 1.037 32 T CA 2.012 64.121 62.100 0.016 0.000 1.146 32 T CB -0.305 68.576 68.868 0.021 0.000 0.865 32 T HN 1.336 nan 8.240 nan 0.000 0.435 33 R N -1.038 119.468 120.500 0.011 0.000 4.221 33 R HA -0.080 4.260 4.340 -0.000 0.000 0.303 33 R C 0.279 176.572 176.300 -0.011 0.000 0.242 33 R CA 0.114 56.213 56.100 -0.001 0.000 1.016 33 R CB -1.710 28.590 30.300 -0.000 0.000 1.213 33 R HN 0.683 nan 8.270 nan 0.000 0.444 34 G N 2.710 111.470 108.800 -0.067 0.000 2.904 34 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.316 34 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.316 34 G C 0.503 175.335 174.900 -0.114 0.000 0.294 34 G CA 1.448 46.422 45.100 -0.211 0.000 1.212 34 G HN 0.919 nan 8.290 nan 0.000 0.207 35 H N -0.002 119.072 119.070 0.006 0.000 1.948 35 H HA -0.219 4.337 4.556 -0.000 0.000 0.291 35 H C 0.379 175.710 175.328 0.004 0.000 0.753 35 H CA 1.159 57.210 56.048 0.005 0.000 0.973 35 H CB -0.416 29.349 29.762 0.005 0.000 1.470 35 H HN 0.643 nan 8.280 nan 0.000 0.248 36 K N 2.335 122.824 120.400 0.147 0.000 2.722 36 K HA 0.267 4.587 4.320 -0.000 0.000 0.239 36 K C 1.797 178.425 176.600 0.046 0.000 1.658 36 K CA -0.069 56.270 56.287 0.087 0.000 0.908 36 K CB 0.197 32.742 32.500 0.074 0.000 2.016 36 K HN 0.523 nan 8.250 nan 0.000 0.370 37 G N 2.302 111.123 108.800 0.035 0.000 4.861 37 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.226 37 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.226 37 G C 1.155 176.064 174.900 0.014 0.000 1.350 37 G CA 1.566 46.679 45.100 0.022 0.000 1.018 37 G HN 0.549 nan 8.290 nan 0.000 0.712 38 Q N -0.471 119.336 119.800 0.011 0.000 1.806 38 Q HA 0.317 4.657 4.340 -0.000 0.000 0.277 38 Q C 1.174 177.177 176.000 0.006 0.000 0.993 38 Q CA 1.582 57.389 55.803 0.006 0.000 0.888 38 Q CB 0.039 28.778 28.738 0.002 0.000 0.941 38 Q HN 0.586 nan 8.270 nan 0.000 0.420 39 K N -2.486 117.918 120.400 0.006 0.000 4.592 39 K HA 0.030 4.350 4.320 -0.000 0.000 0.582 39 K C -0.522 176.080 176.600 0.004 0.000 1.008 39 K CA 0.471 56.761 56.287 0.005 0.000 0.914 39 K CB 0.150 32.651 32.500 0.003 0.000 1.725 39 K HN 0.393 nan 8.250 nan 0.000 0.767 40 S N -0.446 115.256 115.700 0.003 0.000 2.929 40 S HA -0.179 4.291 4.470 -0.000 0.000 0.271 40 S C -0.649 173.955 174.600 0.006 0.000 1.295 40 S CA 1.817 60.018 58.200 0.002 0.000 1.277 40 S CB -0.495 62.705 63.200 -0.001 0.000 1.557 40 S HN 0.361 nan 8.310 nan 0.000 0.666 41 R N 1.249 121.755 120.500 0.010 0.000 2.247 41 R HA 0.650 4.990 4.340 -0.000 0.000 0.329 41 R C 0.736 177.046 176.300 0.017 0.000 1.014 41 R CA 0.184 56.294 56.100 0.018 0.000 0.907 41 R CB 0.458 30.773 30.300 0.025 0.000 1.146 41 R HN 0.451 nan 8.270 nan 0.000 0.499 42 S N -0.941 114.768 115.700 0.015 0.000 1.913 42 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 42 S C 1.010 175.617 174.600 0.011 0.000 0.854 42 S CA 0.056 58.263 58.200 0.012 0.000 1.513 42 S CB 0.255 63.460 63.200 0.008 0.000 1.020 42 S HN 0.515 nan 8.310 nan 0.000 0.455 43 G N 0.536 109.342 108.800 0.010 0.000 2.818 43 G HA2 0.587 4.547 3.960 -0.000 0.000 0.170 43 G HA3 0.587 4.547 3.960 -0.000 0.000 0.170 43 G C 0.540 175.447 174.900 0.011 0.000 1.345 43 G CA 0.413 45.518 45.100 0.009 0.000 0.861 43 G HN 1.588 nan 8.290 nan 0.000 0.936 44 G N -0.284 108.523 108.800 0.012 0.000 2.627 44 G HA2 0.223 4.183 3.960 -0.000 0.000 0.680 44 G HA3 0.223 4.183 3.960 -0.000 0.000 0.680 44 G C -0.665 174.241 174.900 0.009 0.000 1.341 44 G CA -0.298 44.810 45.100 0.014 0.000 0.835 44 G HN 0.701 nan 8.290 nan 0.000 0.643 45 L N 0.576 121.808 121.223 0.014 0.000 2.540 45 L HA 0.659 4.999 4.340 -0.000 0.000 0.215 45 L C 1.975 178.855 176.870 0.015 0.000 1.204 45 L CA -0.156 54.691 54.840 0.012 0.000 0.841 45 L CB 0.439 42.509 42.059 0.019 0.000 1.420 45 L HN 0.842 nan 8.230 nan 0.000 0.519 46 K N 0.112 120.521 120.400 0.015 0.000 1.997 46 K HA -0.120 4.200 4.320 -0.000 0.000 0.219 46 K C 1.254 177.915 176.600 0.101 0.000 1.023 46 K CA 1.958 58.249 56.287 0.006 0.000 1.003 46 K CB -0.424 32.057 32.500 -0.031 0.000 0.842 46 K HN 0.703 nan 8.250 nan 0.000 0.445 47 D N -0.850 119.682 120.400 0.220 0.000 2.214 47 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 47 D C -0.999 175.375 176.300 0.123 0.000 0.973 47 D CA 0.746 54.906 54.000 0.267 0.000 0.880 47 D CB -0.635 40.391 40.800 0.378 0.000 1.031 47 D HN 0.286 nan 8.370 nan 0.000 0.468 48 P HA 0.009 nan 4.420 nan 0.000 0.220 48 P C 1.195 178.548 177.300 0.089 0.000 1.154 48 P CA 0.493 63.657 63.100 0.108 0.000 0.837 48 P CB 0.831 32.566 31.700 0.059 0.000 0.815 49 R N 1.460 121.983 120.500 0.040 0.000 3.326 49 R HA -0.326 4.014 4.340 -0.000 0.000 0.498 49 R C 1.976 178.256 176.300 -0.034 0.000 0.551 49 R CA 3.727 59.823 56.100 -0.006 0.000 0.262 49 R CB -1.040 29.243 30.300 -0.028 0.000 0.586 49 R HN 0.213 nan 8.270 nan 0.000 0.234 50 R N -0.713 119.722 120.500 -0.108 0.000 2.282 50 R HA 0.289 4.629 4.340 -0.000 0.000 0.195 50 R C 0.306 176.542 176.300 -0.106 0.000 0.909 50 R CA 0.483 56.486 56.100 -0.162 0.000 1.039 50 R CB -0.179 29.940 30.300 -0.302 0.000 1.015 50 R HN 0.125 nan 8.270 nan 0.000 0.513 51 F N 2.197 122.146 119.950 -0.002 0.000 2.370 51 F HA 0.463 4.990 4.527 0.000 0.000 0.324 51 F C 0.286 176.085 175.800 -0.002 0.000 1.116 51 F CA -0.345 57.654 58.000 -0.002 0.000 1.123 51 F CB 0.597 39.596 39.000 -0.001 0.000 1.238 51 F HN 0.009 nan 8.300 nan 0.000 0.536 52 E N -0.001 120.341 120.200 0.237 0.000 8.042 52 E HA 0.106 4.456 4.350 -0.000 0.000 0.533 52 E C 0.443 177.081 176.600 0.063 0.000 1.306 52 E CA 0.821 57.285 56.400 0.107 0.000 2.584 52 E CB -1.198 28.550 29.700 0.080 0.000 0.938 52 E HN 0.915 nan 8.360 nan 0.000 0.262 53 G N -0.517 108.306 108.800 0.038 0.000 2.491 53 G HA2 0.134 4.094 3.960 -0.000 0.000 0.203 53 G HA3 0.134 4.094 3.960 -0.000 0.000 0.203 53 G C 0.994 175.904 174.900 0.018 0.000 1.052 53 G CA 0.934 46.048 45.100 0.024 0.000 0.675 53 G HN 1.915 nan 8.290 nan 0.000 0.504 54 G N -0.202 108.614 108.800 0.027 0.000 2.140 54 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.211 54 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.211 54 G C 0.683 175.595 174.900 0.021 0.000 1.013 54 G CA 1.342 46.453 45.100 0.018 0.000 0.705 54 G HN 1.008 nan 8.290 nan 0.000 0.508 55 R N -0.572 119.945 120.500 0.028 0.000 2.074 55 R HA 0.402 4.742 4.340 -0.000 0.000 0.218 55 R C 1.879 178.194 176.300 0.026 0.000 1.137 55 R CA 1.701 57.815 56.100 0.023 0.000 0.998 55 R CB 0.171 30.484 30.300 0.021 0.000 0.895 55 R HN 0.361 nan 8.270 nan 0.000 0.442 56 S N -2.557 113.164 115.700 0.035 0.000 1.913 56 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 56 S C -0.066 174.559 174.600 0.041 0.000 0.854 56 S CA 0.339 58.559 58.200 0.033 0.000 1.513 56 S CB 1.034 64.247 63.200 0.021 0.000 1.020 56 S HN 0.385 nan 8.310 nan 0.000 0.455 57 T N 1.392 115.975 114.554 0.048 0.000 6.412 57 T HA -0.218 4.132 4.350 -0.000 0.000 0.279 57 T C 0.650 175.355 174.700 0.008 0.000 2.177 57 T CA 1.718 63.842 62.100 0.039 0.000 3.599 57 T CB -2.131 66.765 68.868 0.047 0.000 1.259 57 T HN 0.638 nan 8.240 nan 0.000 1.146 58 T N -0.833 113.729 114.554 0.012 0.000 7.578 58 T HA -0.274 4.076 4.350 -0.000 0.000 0.299 58 T C 0.762 175.461 174.700 -0.001 0.000 2.097 58 T CA 1.386 63.488 62.100 0.004 0.000 3.248 58 T CB -1.777 67.090 68.868 -0.002 0.000 2.014 58 T HN 1.001 nan 8.240 nan 0.000 1.198 59 L N -0.427 120.797 121.223 0.001 0.000 2.855 59 L HA 0.315 4.655 4.340 -0.000 0.000 0.257 59 L C 1.625 178.497 176.870 0.004 0.000 1.206 59 L CA 0.391 55.230 54.840 -0.002 0.000 1.042 59 L CB -0.441 41.618 42.059 -0.001 0.000 1.321 59 L HN 0.374 nan 8.230 nan 0.000 0.417 60 M N -0.269 119.334 119.600 0.004 0.000 2.388 60 M HA 0.054 4.534 4.480 -0.000 0.000 0.265 60 M C 0.666 176.967 176.300 0.002 0.000 1.088 60 M CA 0.414 55.717 55.300 0.005 0.000 1.134 60 M CB 0.010 32.613 32.600 0.005 0.000 1.384 60 M HN 0.383 nan 8.290 nan 0.000 0.447 61 R N 2.425 122.924 120.500 -0.001 0.000 2.679 61 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 61 R C -0.248 176.051 176.300 -0.002 0.000 1.044 61 R CA -0.192 55.907 56.100 -0.002 0.000 1.105 61 R CB -0.484 29.813 30.300 -0.005 0.000 0.989 61 R HN 0.091 nan 8.270 nan 0.000 0.447 62 L N 0.089 121.311 121.223 -0.001 0.000 2.399 62 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 62 L C -1.860 175.009 176.870 -0.002 0.000 1.114 62 L CA -2.232 52.607 54.840 -0.001 0.000 0.804 62 L CB -0.177 41.882 42.059 0.000 0.000 1.146 62 L HN 0.676 nan 8.230 nan 0.000 0.451 63 P HA 0.278 nan 4.420 nan 0.000 0.262 63 P C 0.085 177.384 177.300 -0.001 0.000 1.620 63 P CA -0.402 62.697 63.100 -0.002 0.000 1.089 63 P CB 1.529 33.228 31.700 -0.002 0.000 1.601 64 K N 2.981 123.380 120.400 -0.002 0.000 1.996 64 K HA -0.069 4.251 4.320 -0.000 0.000 0.216 64 K C 0.987 177.587 176.600 -0.001 0.000 1.022 64 K CA 0.051 56.337 56.287 -0.001 0.000 1.007 64 K CB -0.268 32.231 32.500 -0.001 0.000 0.946 64 K HN 0.200 nan 8.250 nan 0.000 0.447 65 R N 0.852 121.352 120.500 -0.001 0.000 2.719 65 R HA -0.236 4.104 4.340 -0.000 0.000 0.213 65 R C 0.983 177.284 176.300 0.000 0.000 0.770 65 R CA 0.545 56.645 56.100 -0.000 0.000 0.522 65 R CB -1.610 28.690 30.300 -0.001 0.000 1.198 65 R HN 0.688 nan 8.270 nan 0.000 0.516 66 G N 1.673 110.474 108.800 0.001 0.000 2.875 66 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.220 66 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.220 66 G C 0.642 175.543 174.900 0.002 0.000 1.293 66 G CA 0.977 46.078 45.100 0.001 0.000 0.789 66 G HN 0.555 nan 8.290 nan 0.000 0.677 67 M N 2.425 122.026 119.600 0.002 0.000 3.156 67 M HA 0.121 4.601 4.480 -0.000 0.000 0.321 67 M C 0.140 176.441 176.300 0.002 0.000 1.774 67 M CA 0.621 55.923 55.300 0.003 0.000 1.526 67 M CB -0.878 31.724 32.600 0.004 0.000 1.845 67 M HN 0.516 nan 8.290 nan 0.000 0.476 68 Q N 3.971 123.772 119.800 0.001 0.000 2.374 68 Q HA 0.635 4.975 4.340 -0.000 0.000 0.250 68 Q C -0.323 175.677 176.000 0.000 0.000 0.918 68 Q CA -0.514 55.289 55.803 0.000 0.000 0.778 68 Q CB 0.919 29.657 28.738 -0.001 0.000 1.328 68 Q HN 0.883 nan 8.270 nan 0.000 0.445 69 G N 1.310 110.110 108.800 -0.000 0.000 2.722 69 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 69 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 69 G C -1.152 173.748 174.900 0.000 0.000 1.282 69 G CA -0.020 45.080 45.100 -0.000 0.000 0.817 69 G HN 0.858 nan 8.290 nan 0.000 0.605 70 Q N -0.308 119.492 119.800 -0.000 0.000 2.854 70 Q HA 0.729 5.069 4.340 -0.000 0.000 0.331 70 Q C 1.237 177.237 176.000 0.000 0.000 0.859 70 Q CA 0.523 56.326 55.803 0.001 0.000 0.787 70 Q CB 0.889 29.627 28.738 0.001 0.000 1.410 70 Q HN 1.903 nan 8.270 nan 0.000 0.510 71 V N 1.282 121.196 119.914 0.001 0.000 2.221 71 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 71 V C -1.168 174.926 176.094 -0.000 0.000 1.043 71 V CA 2.502 64.802 62.300 0.000 0.000 0.996 71 V CB -1.129 30.695 31.823 0.001 0.000 0.636 71 V HN 0.961 nan 8.190 nan 0.000 0.454 72 P HA 0.339 nan 4.420 nan 0.000 0.230 72 P C 0.684 177.982 177.300 -0.003 0.000 1.168 72 P CA 1.366 64.465 63.100 -0.002 0.000 0.793 72 P CB 0.178 31.877 31.700 -0.002 0.000 0.851 73 G N -0.714 108.084 108.800 -0.003 0.000 1.674 73 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.192 73 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.192 73 G C -0.990 173.906 174.900 -0.006 0.000 1.551 73 G CA -0.372 44.725 45.100 -0.005 0.000 1.320 73 G HN 0.339 nan 8.290 nan 0.000 0.432 74 E N 1.032 121.226 120.200 -0.009 0.000 2.191 74 E HA 0.625 4.975 4.350 -0.000 0.000 0.278 74 E C -0.265 176.328 176.600 -0.011 0.000 0.972 74 E CA -0.829 55.564 56.400 -0.012 0.000 0.804 74 E CB 0.978 30.667 29.700 -0.019 0.000 1.110 74 E HN 0.575 nan 8.360 nan 0.000 0.394 75 I N 2.997 123.562 120.570 -0.008 0.000 2.243 75 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 75 I C 0.040 176.152 176.117 -0.008 0.000 1.140 75 I CA -1.017 60.281 61.300 -0.004 0.000 1.289 75 I CB -0.153 37.848 38.000 0.002 0.000 1.498 75 I HN 0.297 nan 8.210 nan 0.000 0.561 76 K N 5.808 126.197 120.400 -0.018 0.000 2.362 76 K HA -0.101 4.219 4.320 -0.000 0.000 0.261 76 K C 0.327 176.917 176.600 -0.016 0.000 1.195 76 K CA 0.885 57.152 56.287 -0.033 0.000 1.233 76 K CB 0.058 32.538 32.500 -0.034 0.000 0.795 76 K HN 0.818 nan 8.250 nan 0.000 0.498 77 R N 3.689 124.178 120.500 -0.018 0.000 2.922 77 R HA 0.634 4.974 4.340 -0.000 0.000 0.256 77 R C -2.361 173.954 176.300 0.026 0.000 1.138 77 R CA -1.728 54.385 56.100 0.021 0.000 0.995 77 R CB 0.314 30.637 30.300 0.038 0.000 1.226 77 R HN 0.295 nan 8.270 nan 0.000 0.481 78 P HA 0.160 nan 4.420 nan 0.000 0.271 78 P C -1.061 176.310 177.300 0.117 0.000 1.233 78 P CA -0.198 62.985 63.100 0.137 0.000 0.764 78 P CB 0.905 32.779 31.700 0.291 0.000 0.825 79 R N 2.789 123.286 120.500 -0.005 0.000 2.428 79 R HA 0.399 4.739 4.340 -0.000 0.000 0.294 79 R C -0.921 175.294 176.300 -0.142 0.000 1.000 79 R CA -0.498 55.604 56.100 0.003 0.000 0.960 79 R CB 0.718 31.000 30.300 -0.029 0.000 1.076 79 R HN 0.476 nan 8.270 nan 0.000 0.475 80 Y N 1.885 122.241 120.300 0.093 0.000 2.373 80 Y HA 0.129 4.679 4.550 -0.000 0.000 0.327 80 Y C -0.310 175.620 175.900 0.049 0.000 1.036 80 Y CA -0.532 57.619 58.100 0.085 0.000 1.265 80 Y CB 1.747 40.259 38.460 0.085 0.000 1.108 80 Y HN 0.446 nan 8.280 nan 0.000 0.471 81 Q N 2.773 122.646 119.800 0.121 0.000 2.322 81 Q HA 0.520 4.860 4.340 -0.000 0.000 0.256 81 Q C 0.394 176.438 176.000 0.074 0.000 0.960 81 Q CA -0.522 55.328 55.803 0.079 0.000 0.934 81 Q CB 0.967 29.726 28.738 0.035 0.000 1.200 81 Q HN 0.886 nan 8.270 nan 0.000 0.435 82 G N 1.764 110.607 108.800 0.070 0.000 2.634 82 G HA2 0.400 4.360 3.960 -0.000 0.000 0.255 82 G HA3 0.400 4.360 3.960 -0.000 0.000 0.255 82 G C -1.142 173.770 174.900 0.020 0.000 1.205 82 G CA -0.325 44.804 45.100 0.049 0.000 0.884 82 G HN 0.626 nan 8.290 nan 0.000 0.549 83 V N 0.613 120.529 119.914 0.002 0.000 2.775 83 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 83 V C -0.511 175.569 176.094 -0.025 0.000 1.226 83 V CA -1.038 61.257 62.300 -0.008 0.000 0.934 83 V CB 1.219 33.034 31.823 -0.013 0.000 1.056 83 V HN 0.914 nan 8.190 nan 0.000 0.436 84 N N 5.025 123.715 118.700 -0.017 0.000 2.482 84 N HA 0.358 5.098 4.740 -0.000 0.000 0.260 84 N C 1.088 176.571 175.510 -0.046 0.000 1.236 84 N CA -0.047 52.986 53.050 -0.027 0.000 0.938 84 N CB 1.297 39.775 38.487 -0.015 0.000 1.128 84 N HN 0.788 nan 8.380 nan 0.000 0.448 85 L N 0.191 121.375 121.223 -0.065 0.000 2.558 85 L HA 0.126 4.466 4.340 -0.000 0.000 0.225 85 L C 1.765 178.586 176.870 -0.082 0.000 1.128 85 L CA 0.468 55.250 54.840 -0.097 0.000 0.868 85 L CB -0.419 41.576 42.059 -0.106 0.000 1.006 85 L HN 0.526 nan 8.230 nan 0.000 0.454 86 K N -0.771 119.599 120.400 -0.049 0.000 2.418 86 K HA 0.030 4.350 4.320 -0.000 0.000 0.195 86 K C 0.246 176.832 176.600 -0.024 0.000 1.035 86 K CA 0.781 57.047 56.287 -0.036 0.000 1.003 86 K CB 0.117 32.604 32.500 -0.021 0.000 0.793 86 K HN 0.251 nan 8.250 nan 0.000 0.494 87 D N 0.435 120.824 120.400 -0.020 0.000 2.720 87 D HA 0.107 4.747 4.640 -0.000 0.000 0.285 87 D C 0.124 176.443 176.300 0.031 0.000 1.359 87 D CA 0.042 54.051 54.000 0.015 0.000 0.818 87 D CB 1.089 41.903 40.800 0.023 0.000 1.108 87 D HN 0.182 nan 8.370 nan 0.000 0.474 88 L N -0.102 121.082 121.223 -0.065 0.000 2.753 88 L HA 0.340 4.680 4.340 -0.000 0.000 0.238 88 L C 1.935 178.495 176.870 -0.516 0.000 1.028 88 L CA 0.584 55.290 54.840 -0.224 0.000 0.966 88 L CB -0.331 41.600 42.059 -0.214 0.000 1.681 88 L HN -0.098 nan 8.230 nan 0.000 0.511 89 A N 0.774 123.417 122.820 -0.295 0.000 2.139 89 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 89 A C 2.280 179.728 177.584 -0.226 0.000 1.159 89 A CA 1.693 53.573 52.037 -0.262 0.000 0.662 89 A CB -0.828 18.090 19.000 -0.137 0.000 0.796 89 A HN 0.492 nan 8.150 nan 0.000 0.463 90 R N 0.204 120.626 120.500 -0.130 0.000 2.162 90 R HA -0.212 4.128 4.340 -0.000 0.000 0.245 90 R C 0.462 176.841 176.300 0.131 0.000 1.129 90 R CA 2.246 58.391 56.100 0.076 0.000 0.940 90 R CB -0.930 29.544 30.300 0.290 0.000 0.875 90 R HN 0.568 nan 8.270 nan 0.000 0.437 91 F N -0.505 119.435 119.950 -0.016 0.000 2.509 91 F HA 0.684 5.211 4.527 -0.000 0.000 0.334 91 F C 0.053 175.844 175.800 -0.014 0.000 1.060 91 F CA -1.803 56.188 58.000 -0.014 0.000 0.997 91 F CB 0.398 39.389 39.000 -0.015 0.000 1.271 91 F HN -0.088 nan 8.300 nan 0.000 0.488 92 E N -0.439 119.826 120.200 0.108 0.000 2.370 92 E HA 0.703 5.053 4.350 -0.000 0.000 0.259 92 E C -0.067 176.579 176.600 0.076 0.000 0.947 92 E CA -0.138 56.272 56.400 0.017 0.000 0.809 92 E CB 1.819 31.528 29.700 0.015 0.000 1.300 92 E HN 1.237 nan 8.360 nan 0.000 0.419 93 G N 0.871 109.692 108.800 0.035 0.000 2.710 93 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.668 93 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.668 93 G C -0.767 174.162 174.900 0.048 0.000 1.320 93 G CA -0.252 44.878 45.100 0.049 0.000 0.860 93 G HN 0.685 nan 8.290 nan 0.000 0.538 94 E N -0.820 119.410 120.200 0.050 0.000 2.414 94 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 94 E C 0.478 177.127 176.600 0.081 0.000 1.000 94 E CA 0.172 56.601 56.400 0.049 0.000 0.914 94 E CB 0.617 30.343 29.700 0.044 0.000 0.948 94 E HN 1.531 nan 8.360 nan 0.000 0.444 95 V N 1.908 121.865 119.914 0.072 0.000 2.419 95 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 95 V C -0.247 175.893 176.094 0.077 0.000 1.017 95 V CA -0.349 62.027 62.300 0.127 0.000 0.844 95 V CB 0.842 32.743 31.823 0.131 0.000 1.011 95 V HN 0.727 nan 8.190 nan 0.000 0.429 96 T N 2.944 117.545 114.554 0.077 0.000 2.858 96 T HA 0.837 5.187 4.350 -0.000 0.000 0.285 96 T C -2.877 171.848 174.700 0.041 0.000 1.052 96 T CA -2.257 59.877 62.100 0.056 0.000 1.009 96 T CB 2.225 71.130 68.868 0.062 0.000 1.241 96 T HN 0.459 nan 8.240 nan 0.000 0.542 97 P HA 0.253 nan 4.420 nan 0.000 0.278 97 P C 0.256 177.562 177.300 0.011 0.000 1.270 97 P CA 0.410 63.513 63.100 0.004 0.000 0.800 97 P CB 0.026 31.750 31.700 0.041 0.000 1.142 98 E N -2.488 117.709 120.200 -0.005 0.000 3.680 98 E HA -0.229 4.121 4.350 -0.000 0.000 0.309 98 E C 0.295 176.885 176.600 -0.017 0.000 0.793 98 E CA 1.162 57.557 56.400 -0.009 0.000 1.083 98 E CB -1.609 28.092 29.700 0.001 0.000 1.548 98 E HN 0.271 nan 8.360 nan 0.000 0.456 99 L N -1.329 119.882 121.223 -0.019 0.000 2.666 99 L HA 0.256 4.596 4.340 -0.000 0.000 0.184 99 L C 1.575 178.406 176.870 -0.066 0.000 1.092 99 L CA 0.537 55.353 54.840 -0.040 0.000 0.857 99 L CB -0.469 41.580 42.059 -0.016 0.000 1.281 99 L HN 0.163 nan 8.230 nan 0.000 0.489 100 L N 0.085 121.287 121.223 -0.034 0.000 2.127 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 100 L C 2.715 179.559 176.870 -0.044 0.000 1.089 100 L CA 1.965 56.786 54.840 -0.031 0.000 0.757 100 L CB -1.773 40.294 42.059 0.013 0.000 0.899 100 L HN 0.371 nan 8.230 nan 0.000 0.434 101 V N 0.528 120.418 119.914 -0.039 0.000 2.229 101 V HA -0.291 3.829 4.120 -0.000 0.000 0.243 101 V C 2.792 178.861 176.094 -0.042 0.000 1.042 101 V CA 2.041 64.322 62.300 -0.032 0.000 1.000 101 V CB -0.438 31.371 31.823 -0.024 0.000 0.637 101 V HN 0.515 nan 8.190 nan 0.000 0.446 102 R N 1.109 121.580 120.500 -0.047 0.000 2.228 102 R HA -0.148 4.192 4.340 -0.000 0.000 0.264 102 R C 0.513 176.771 176.300 -0.071 0.000 1.179 102 R CA 1.769 57.836 56.100 -0.055 0.000 0.998 102 R CB -0.393 29.869 30.300 -0.063 0.000 0.885 102 R HN 0.810 nan 8.270 nan 0.000 0.466 103 A N -1.975 120.790 122.820 -0.092 0.000 2.565 103 A HA 0.525 4.845 4.320 -0.000 0.000 0.298 103 A C 0.047 177.567 177.584 -0.107 0.000 1.062 103 A CA -0.195 51.779 52.037 -0.104 0.000 0.723 103 A CB 1.165 20.079 19.000 -0.143 0.000 1.282 103 A HN 0.558 nan 8.150 nan 0.000 0.400 104 G N 0.309 109.068 108.800 -0.069 0.000 2.754 104 G HA2 0.126 4.086 3.960 -0.000 0.000 0.241 104 G HA3 0.126 4.086 3.960 -0.000 0.000 0.241 104 G C -0.255 174.634 174.900 -0.017 0.000 1.281 104 G CA 0.147 45.223 45.100 -0.040 0.000 0.971 104 G HN 1.497 nan 8.290 nan 0.000 0.569 105 L N 0.747 121.968 121.223 -0.002 0.000 2.770 105 L HA 0.873 5.213 4.340 -0.000 0.000 0.229 105 L C 1.931 178.797 176.870 -0.008 0.000 1.173 105 L CA 0.461 55.301 54.840 0.001 0.000 0.871 105 L CB 0.195 42.261 42.059 0.012 0.000 1.682 105 L HN 1.332 nan 8.230 nan 0.000 0.523 106 L N -0.932 120.288 121.223 -0.005 0.000 4.467 106 L HA -0.409 3.931 4.340 -0.000 0.000 0.053 106 L C -0.446 176.422 176.870 -0.003 0.000 3.826 106 L CA 1.586 56.420 54.840 -0.010 0.000 1.082 106 L CB -0.715 41.327 42.059 -0.030 0.000 3.280 106 L HN 0.946 nan 8.230 nan 0.000 0.950 107 K N -0.116 120.279 120.400 -0.008 0.000 6.088 107 K HA -0.277 4.043 4.320 -0.000 0.000 0.624 107 K C 0.180 176.792 176.600 0.019 0.000 1.685 107 K CA 1.110 57.397 56.287 -0.000 0.000 1.516 107 K CB -1.247 31.251 32.500 -0.004 0.000 1.815 107 K HN 0.695 nan 8.250 nan 0.000 0.319 108 K N -0.177 120.242 120.400 0.032 0.000 3.557 108 K HA -0.231 4.089 4.320 -0.000 0.000 0.292 108 K C 1.307 177.983 176.600 0.127 0.000 1.167 108 K CA 2.214 58.547 56.287 0.076 0.000 1.048 108 K CB -1.724 30.813 32.500 0.061 0.000 1.368 108 K HN 0.966 nan 8.250 nan 0.000 0.425 109 G N -0.135 108.710 108.800 0.075 0.000 3.270 109 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.207 109 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.207 109 G C 0.020 175.002 174.900 0.135 0.000 1.249 109 G CA 0.530 45.674 45.100 0.074 0.000 1.214 109 G HN 0.302 nan 8.290 nan 0.000 0.502 110 Y N -1.540 118.725 120.300 -0.058 0.000 3.187 110 Y HA -0.305 4.245 4.550 0.000 0.000 0.359 110 Y C 1.404 177.231 175.900 -0.122 0.000 1.065 110 Y CA 0.485 58.541 58.100 -0.075 0.000 1.245 110 Y CB -0.546 37.853 38.460 -0.101 0.000 0.965 110 Y HN 0.460 nan 8.280 nan 0.000 0.597 111 R N 0.275 120.739 120.500 -0.059 0.000 2.442 111 R HA 0.080 4.420 4.340 -0.000 0.000 0.274 111 R C -0.255 175.885 176.300 -0.267 0.000 0.944 111 R CA 0.928 56.947 56.100 -0.135 0.000 1.097 111 R CB -0.190 29.577 30.300 -0.888 0.000 0.847 111 R HN 0.457 nan 8.270 nan 0.000 0.430 112 L N 2.415 123.380 121.223 -0.429 0.000 2.362 112 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 112 L C -1.041 175.892 176.870 0.105 0.000 1.002 112 L CA -0.612 54.109 54.840 -0.199 0.000 0.818 112 L CB 1.842 43.673 42.059 -0.381 0.000 1.298 112 L HN 0.672 nan 8.230 nan 0.000 0.420 113 K N 6.133 126.618 120.400 0.141 0.000 2.502 113 K HA 0.506 4.826 4.320 -0.000 0.000 0.254 113 K C -0.695 175.924 176.600 0.032 0.000 0.947 113 K CA -0.663 55.716 56.287 0.153 0.000 0.834 113 K CB 1.292 33.892 32.500 0.167 0.000 1.112 113 K HN 0.708 nan 8.250 nan 0.000 0.427 114 I N 4.087 124.624 120.570 -0.056 0.000 2.428 114 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 114 I C -0.307 175.762 176.117 -0.082 0.000 1.019 114 I CA -0.677 60.530 61.300 -0.155 0.000 1.351 114 I CB 0.435 38.197 38.000 -0.397 0.000 1.412 114 I HN 0.736 nan 8.210 nan 0.000 0.513 115 L N 3.395 124.584 121.223 -0.058 0.000 2.741 115 L HA 0.970 5.310 4.340 -0.000 0.000 0.285 115 L C 0.136 176.992 176.870 -0.023 0.000 0.846 115 L CA -0.309 54.520 54.840 -0.018 0.000 1.101 115 L CB 0.078 42.146 42.059 0.015 0.000 1.649 115 L HN 1.126 nan 8.230 nan 0.000 0.341 116 G N -0.523 108.272 108.800 -0.008 0.000 2.660 116 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 116 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 116 G C -0.672 174.220 174.900 -0.013 0.000 1.345 116 G CA 0.164 45.258 45.100 -0.009 0.000 0.877 116 G HN 0.979 nan 8.290 nan 0.000 0.549 117 E N -0.113 120.079 120.200 -0.013 0.000 2.385 117 E HA 0.568 4.918 4.350 -0.000 0.000 0.254 117 E C 0.898 177.484 176.600 -0.024 0.000 1.228 117 E CA 0.294 56.685 56.400 -0.014 0.000 0.956 117 E CB 0.894 30.588 29.700 -0.010 0.000 1.116 117 E HN 2.114 nan 8.360 nan 0.000 0.507 118 G N -0.112 108.675 108.800 -0.023 0.000 2.378 118 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.198 118 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.198 118 G C -0.110 174.771 174.900 -0.031 0.000 1.223 118 G CA -0.074 45.008 45.100 -0.031 0.000 1.088 118 G HN 0.503 nan 8.290 nan 0.000 0.530 119 E N -0.881 119.295 120.200 -0.041 0.000 2.624 119 E HA 0.448 4.798 4.350 -0.000 0.000 0.192 119 E C 0.817 177.387 176.600 -0.049 0.000 0.961 119 E CA 1.195 57.574 56.400 -0.036 0.000 1.632 119 E CB 0.649 30.332 29.700 -0.029 0.000 2.082 119 E HN 2.407 nan 8.360 nan 0.000 1.040 120 A N 2.491 125.268 122.820 -0.071 0.000 1.726 120 A HA -0.208 4.112 4.320 -0.000 0.000 0.224 120 A C -0.372 177.166 177.584 -0.078 0.000 1.317 120 A CA 0.604 52.583 52.037 -0.097 0.000 0.685 120 A CB -1.446 17.489 19.000 -0.107 0.000 1.175 120 A HN 0.047 nan 8.150 nan 0.000 0.230 121 K N 2.838 123.191 120.400 -0.078 0.000 2.405 121 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 121 K C -2.213 174.354 176.600 -0.055 0.000 1.099 121 K CA -0.467 55.786 56.287 -0.057 0.000 1.120 121 K CB -0.065 32.404 32.500 -0.053 0.000 0.877 121 K HN 0.552 nan 8.250 nan 0.000 0.472 122 P HA -0.183 nan 4.420 nan 0.000 0.259 122 P C -1.045 176.238 177.300 -0.028 0.000 1.120 122 P CA 0.965 64.049 63.100 -0.025 0.000 0.759 122 P CB 0.046 31.738 31.700 -0.013 0.000 0.704 123 L N -0.136 121.071 121.223 -0.026 0.000 3.055 123 L HA 0.368 4.708 4.340 -0.000 0.000 0.261 123 L C -0.732 176.131 176.870 -0.012 0.000 0.939 123 L CA -1.227 53.599 54.840 -0.022 0.000 1.091 123 L CB 1.017 43.049 42.059 -0.045 0.000 1.690 123 L HN 0.045 nan 8.230 nan 0.000 0.520 124 K N 1.965 122.372 120.400 0.012 0.000 2.561 124 K HA 0.301 4.621 4.320 -0.000 0.000 0.280 124 K C -0.355 176.258 176.600 0.023 0.000 0.975 124 K CA 0.585 56.892 56.287 0.033 0.000 1.024 124 K CB 1.485 34.011 32.500 0.042 0.000 0.883 124 K HN 0.517 nan 8.250 nan 0.000 0.496 125 V N 3.259 123.195 119.914 0.036 0.000 2.653 125 V HA 0.176 4.296 4.120 -0.000 0.000 0.298 125 V C -0.734 175.388 176.094 0.046 0.000 1.097 125 V CA -0.900 61.403 62.300 0.004 0.000 0.908 125 V CB 1.690 33.462 31.823 -0.085 0.000 1.024 125 V HN 0.457 nan 8.190 nan 0.000 0.435 126 V N 6.218 126.180 119.914 0.080 0.000 2.811 126 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 126 V C 0.897 177.071 176.094 0.132 0.000 1.063 126 V CA 0.955 63.347 62.300 0.153 0.000 1.088 126 V CB 1.059 32.965 31.823 0.138 0.000 0.982 126 V HN 1.508 nan 8.190 nan 0.000 0.485 127 A N 2.215 125.212 122.820 0.296 0.000 2.515 127 A HA 0.630 4.950 4.320 -0.000 0.000 0.299 127 A C -0.109 177.842 177.584 0.612 0.000 1.179 127 A CA -0.460 51.751 52.037 0.290 0.000 0.656 127 A CB 0.913 19.919 19.000 0.009 0.000 1.306 127 A HN 0.893 nan 8.150 nan 0.000 0.459 128 H N -0.405 118.847 119.070 0.303 0.000 2.755 128 H HA 0.579 5.135 4.556 -0.000 0.000 0.273 128 H C 0.201 175.730 175.328 0.334 0.000 1.055 128 H CA 0.469 56.711 56.048 0.322 0.000 1.191 128 H CB 0.837 30.818 29.762 0.365 0.000 1.536 128 H HN 1.096 nan 8.280 nan 0.000 0.529 129 A N 1.011 124.145 122.820 0.523 0.000 2.606 129 A HA 0.386 4.706 4.320 -0.000 0.000 0.303 129 A C -1.823 176.169 177.584 0.681 0.000 0.981 129 A CA -0.759 51.512 52.037 0.389 0.000 0.742 129 A CB 0.064 19.131 19.000 0.111 0.000 1.229 129 A HN 0.182 nan 8.150 nan 0.000 0.401 130 F N 0.933 120.893 119.950 0.018 0.000 2.593 130 F HA 0.619 5.146 4.527 -0.000 0.000 0.320 130 F C 0.846 176.642 175.800 -0.005 0.000 1.060 130 F CA -1.279 56.727 58.000 0.010 0.000 0.940 130 F CB 2.527 41.533 39.000 0.010 0.000 1.268 130 F HN 0.509 nan 8.300 nan 0.000 0.475 131 S N 0.948 116.763 115.700 0.192 0.000 2.523 131 S HA 0.072 4.542 4.470 -0.000 0.000 0.275 131 S C 1.027 175.677 174.600 0.083 0.000 1.281 131 S CA -0.792 57.465 58.200 0.095 0.000 1.050 131 S CB 1.566 64.802 63.200 0.059 0.000 0.937 131 S HN 0.683 nan 8.310 nan 0.000 0.492 132 K N 2.222 122.648 120.400 0.044 0.000 2.144 132 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 132 K C 2.127 178.747 176.600 0.034 0.000 1.047 132 K CA 1.924 58.227 56.287 0.027 0.000 0.927 132 K CB -0.204 32.301 32.500 0.008 0.000 0.716 132 K HN 0.523 nan 8.250 nan 0.000 0.454 133 S N -0.868 114.852 115.700 0.032 0.000 2.421 133 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 133 S C 1.658 176.280 174.600 0.035 0.000 1.035 133 S CA 0.590 58.806 58.200 0.027 0.000 0.953 133 S CB -0.048 63.163 63.200 0.018 0.000 0.810 133 S HN 0.452 nan 8.310 nan 0.000 0.497 134 A N 1.379 124.227 122.820 0.047 0.000 2.235 134 A HA 0.272 4.592 4.320 -0.000 0.000 0.208 134 A C 1.825 179.458 177.584 0.081 0.000 1.172 134 A CA 0.354 52.419 52.037 0.045 0.000 0.786 134 A CB -0.379 18.644 19.000 0.039 0.000 0.804 134 A HN 0.547 nan 8.150 nan 0.000 0.479 135 L N -0.828 120.459 121.223 0.106 0.000 2.265 135 L HA 0.077 4.417 4.340 -0.000 0.000 0.195 135 L C 1.835 178.757 176.870 0.085 0.000 1.083 135 L CA 1.320 56.251 54.840 0.151 0.000 0.798 135 L CB -0.977 41.160 42.059 0.129 0.000 0.989 135 L HN 0.326 nan 8.230 nan 0.000 0.472 136 E N 0.784 121.015 120.200 0.052 0.000 2.253 136 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 136 E C 1.875 178.491 176.600 0.026 0.000 1.014 136 E CA 0.993 57.412 56.400 0.032 0.000 0.823 136 E CB -0.107 29.605 29.700 0.021 0.000 0.736 136 E HN 0.487 nan 8.360 nan 0.000 0.478 137 K N 0.562 120.978 120.400 0.027 0.000 1.967 137 K HA -0.074 4.246 4.320 -0.000 0.000 0.212 137 K C 2.055 178.661 176.600 0.010 0.000 1.044 137 K CA 0.767 57.062 56.287 0.012 0.000 0.942 137 K CB -0.637 31.865 32.500 0.003 0.000 0.726 137 K HN 0.217 nan 8.250 nan 0.000 0.440 138 L N 0.660 121.893 121.223 0.015 0.000 2.599 138 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 138 L C 1.630 178.523 176.870 0.038 0.000 1.141 138 L CA 1.314 56.161 54.840 0.011 0.000 0.877 138 L CB -1.021 41.032 42.059 -0.010 0.000 1.009 138 L HN 0.093 nan 8.230 nan 0.000 0.447 139 K N 1.359 121.789 120.400 0.049 0.000 2.211 139 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 139 K C 1.115 177.732 176.600 0.029 0.000 1.050 139 K CA 0.909 57.226 56.287 0.049 0.000 0.945 139 K CB 0.073 32.598 32.500 0.042 0.000 0.732 139 K HN 0.475 nan 8.250 nan 0.000 0.451 140 A N 1.050 123.881 122.820 0.019 0.000 3.051 140 A HA 0.461 4.781 4.320 -0.000 0.000 0.257 140 A C -0.398 177.191 177.584 0.008 0.000 1.785 140 A CA 0.415 52.458 52.037 0.010 0.000 1.420 140 A CB -1.009 17.994 19.000 0.005 0.000 1.063 140 A HN 0.417 nan 8.150 nan 0.000 0.630 141 A N -0.690 122.138 122.820 0.014 0.000 2.373 141 A HA 0.428 4.748 4.320 -0.000 0.000 0.436 141 A C 0.496 178.088 177.584 0.015 0.000 0.942 141 A CA 0.455 52.499 52.037 0.012 0.000 0.563 141 A CB -1.265 17.738 19.000 0.003 0.000 2.406 141 A HN 2.611 nan 8.150 nan 0.000 0.385 142 G N -0.311 108.508 108.800 0.031 0.000 2.495 142 G HA2 0.884 4.844 3.960 -0.000 0.000 0.294 142 G HA3 0.884 4.844 3.960 -0.000 0.000 0.294 142 G C -0.032 174.912 174.900 0.074 0.000 1.397 142 G CA 0.242 45.367 45.100 0.041 0.000 0.790 142 G HN 2.043 nan 8.290 nan 0.000 0.486 143 G N -0.756 108.103 108.800 0.098 0.000 2.348 143 G HA2 0.516 4.476 3.960 -0.000 0.000 0.312 143 G HA3 0.516 4.476 3.960 -0.000 0.000 0.312 143 G C -0.730 174.333 174.900 0.271 0.000 1.126 143 G CA -0.279 44.903 45.100 0.136 0.000 0.865 143 G HN 0.328 nan 8.290 nan 0.000 0.474 144 E N 2.181 122.490 120.200 0.181 0.000 2.674 144 E HA 0.277 4.627 4.350 -0.000 0.000 0.240 144 E C -1.732 174.901 176.600 0.055 0.000 1.213 144 E CA -1.227 55.233 56.400 0.101 0.000 1.357 144 E CB 0.819 30.497 29.700 -0.038 0.000 1.467 144 E HN 0.361 nan 8.360 nan 0.000 0.448 145 P HA 0.321 nan 4.420 nan 0.000 0.312 145 P C -0.416 176.951 177.300 0.111 0.000 1.307 145 P CA -0.621 62.574 63.100 0.159 0.000 0.738 145 P CB 0.697 32.524 31.700 0.213 0.000 1.422 146 V N -2.402 117.586 119.914 0.124 0.000 3.266 146 V HA 0.195 4.315 4.120 -0.000 0.000 0.313 146 V C -0.611 175.519 176.094 0.059 0.000 1.686 146 V CA -0.715 61.639 62.300 0.091 0.000 0.954 146 V CB 0.292 32.117 31.823 0.002 0.000 0.984 146 V HN 0.450 nan 8.190 nan 0.000 0.486 147 L N 2.441 123.657 121.223 -0.012 0.000 2.237 147 L HA 0.364 4.704 4.340 -0.000 0.000 0.163 147 L C 0.330 177.125 176.870 -0.126 0.000 0.816 147 L CA 0.727 55.495 54.840 -0.121 0.000 1.199 147 L CB -1.030 40.987 42.059 -0.071 0.000 1.458 147 L HN 0.751 nan 8.230 nan 0.000 0.441 148 L N -2.425 118.724 121.223 -0.124 0.000 2.183 148 L HA 0.747 5.087 4.340 -0.000 0.000 0.253 148 L C -0.627 176.210 176.870 -0.054 0.000 1.048 148 L CA -0.655 54.130 54.840 -0.092 0.000 0.890 148 L CB 0.735 42.721 42.059 -0.122 0.000 1.476 148 L HN 0.820 nan 8.230 nan 0.000 0.455 149 E N 0.247 120.422 120.200 -0.042 0.000 2.518 149 E HA 0.768 5.118 4.350 -0.000 0.000 0.240 149 E C -1.134 175.451 176.600 -0.024 0.000 0.996 149 E CA 0.020 56.404 56.400 -0.027 0.000 0.768 149 E CB 0.632 30.320 29.700 -0.019 0.000 1.329 149 E HN 1.161 nan 8.360 nan 0.000 0.408 150 A N 0.000 122.807 122.820 -0.022 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 150 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486