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 3knm_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 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 1.334 122.557 121.223 -0.000 0.000 2.790 6 L HA 0.757 5.097 4.340 -0.000 0.000 0.219 6 L C 1.510 178.379 176.870 -0.000 0.000 2.006 6 L CA -0.954 53.886 54.840 -0.000 0.000 2.500 6 L CB -0.146 41.913 42.059 -0.000 0.000 2.732 6 L HN 0.308 nan 8.230 nan 0.000 0.605 7 R N 0.948 121.448 120.500 -0.000 0.000 2.074 7 R HA 0.171 4.511 4.340 -0.000 0.000 0.218 7 R C -1.274 175.026 176.300 -0.000 0.000 1.137 7 R CA 0.456 56.556 56.100 -0.000 0.000 0.998 7 R CB -1.677 28.622 30.300 -0.000 0.000 0.895 7 R HN 0.536 nan 8.270 nan 0.000 0.442 8 P HA 0.051 nan 4.420 nan 0.000 0.279 8 P C -0.886 176.414 177.300 -0.000 0.000 1.451 8 P CA 0.612 63.712 63.100 -0.000 0.000 0.783 8 P CB -0.010 31.689 31.700 -0.000 0.000 1.490 9 N N 0.103 118.803 118.700 -0.000 0.000 2.765 9 N HA 0.125 4.865 4.740 -0.000 0.000 0.230 9 N C -1.886 173.624 175.510 -0.000 0.000 1.022 9 N CA -0.017 53.033 53.050 -0.000 0.000 1.106 9 N CB -1.698 36.789 38.487 -0.000 0.000 1.527 9 N HN 0.053 nan 8.380 nan 0.000 0.507 10 P HA 0.037 nan 4.420 nan 0.000 0.227 10 P C -0.693 176.607 177.300 0.000 0.000 1.036 10 P CA 0.714 63.814 63.100 -0.000 0.000 1.080 10 P CB -0.314 31.386 31.700 -0.000 0.000 1.046 11 G N 3.007 111.807 108.800 0.000 0.000 2.422 11 G HA2 0.509 4.469 3.960 -0.000 0.000 0.317 11 G HA3 0.509 4.469 3.960 -0.000 0.000 0.317 11 G C -0.186 174.714 174.900 0.000 0.000 1.210 11 G CA -0.543 44.557 45.100 0.000 0.000 0.930 11 G HN 0.561 nan 8.290 nan 0.000 0.468 12 A N 2.789 125.609 122.820 0.001 0.000 2.558 12 A HA 0.175 4.495 4.320 -0.000 0.000 0.262 12 A C 0.908 178.493 177.584 0.001 0.000 1.049 12 A CA 0.194 52.232 52.037 0.001 0.000 0.804 12 A CB -0.559 18.442 19.000 0.001 0.000 0.957 12 A HN 1.024 nan 8.150 nan 0.000 0.520 13 N N 2.268 120.968 118.700 0.001 0.000 2.530 13 N HA 0.373 5.113 4.740 -0.000 0.000 0.277 13 N C 0.404 175.915 175.510 0.001 0.000 1.168 13 N CA 0.031 53.081 53.050 0.001 0.000 0.979 13 N CB 1.072 39.560 38.487 0.001 0.000 1.141 13 N HN 0.827 nan 8.380 nan 0.000 0.459 14 K N 0.392 120.793 120.400 0.002 0.000 10.479 14 K HA -0.363 3.957 4.320 -0.000 0.000 0.489 14 K C -0.822 175.780 176.600 0.002 0.000 0.452 14 K CA 1.850 58.138 56.287 0.002 0.000 1.755 14 K CB -0.822 31.679 32.500 0.002 0.000 0.798 14 K HN 0.803 nan 8.250 nan 0.000 1.199 15 R N 0.532 121.033 120.500 0.003 0.000 2.320 15 R HA 0.222 4.562 4.340 -0.000 0.000 0.319 15 R C 0.410 176.712 176.300 0.003 0.000 0.969 15 R CA -0.164 55.938 56.100 0.003 0.000 0.857 15 R CB 1.337 31.640 30.300 0.003 0.000 1.160 15 R HN 0.466 nan 8.270 nan 0.000 0.491 16 R N 1.319 121.821 120.500 0.003 0.000 2.310 16 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 16 R C 0.526 176.828 176.300 0.004 0.000 0.891 16 R CA -0.068 56.033 56.100 0.003 0.000 1.060 16 R CB -0.062 30.239 30.300 0.002 0.000 1.188 16 R HN 0.365 nan 8.270 nan 0.000 0.607 17 K N 1.261 121.664 120.400 0.004 0.000 3.077 17 K HA -0.261 4.059 4.320 -0.000 0.000 0.254 17 K C 0.038 176.642 176.600 0.005 0.000 0.879 17 K CA 0.465 56.755 56.287 0.005 0.000 0.647 17 K CB -0.318 32.185 32.500 0.006 0.000 1.373 17 K HN 0.195 nan 8.250 nan 0.000 0.478 18 R N -0.346 120.157 120.500 0.005 0.000 2.332 18 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 18 R C 0.570 176.873 176.300 0.005 0.000 1.160 18 R CA 1.224 57.327 56.100 0.005 0.000 1.020 18 R CB -0.700 29.602 30.300 0.004 0.000 0.859 18 R HN 0.277 nan 8.270 nan 0.000 0.478 19 V N 1.152 121.070 119.914 0.006 0.000 2.358 19 V HA 0.031 4.151 4.120 -0.000 0.000 0.234 19 V C 1.494 177.593 176.094 0.008 0.000 1.239 19 V CA 0.131 62.435 62.300 0.007 0.000 1.343 19 V CB -1.168 30.660 31.823 0.009 0.000 1.377 19 V HN 0.143 nan 8.190 nan 0.000 0.487 20 G N 3.294 112.098 108.800 0.007 0.000 2.631 20 G HA2 0.229 4.189 3.960 -0.000 0.000 0.271 20 G HA3 0.229 4.189 3.960 -0.000 0.000 0.271 20 G C 0.085 174.989 174.900 0.007 0.000 1.302 20 G CA -0.743 44.361 45.100 0.007 0.000 1.002 20 G HN 0.624 nan 8.290 nan 0.000 0.519 21 R N -0.097 120.406 120.500 0.005 0.000 2.198 21 R HA 0.375 4.715 4.340 -0.000 0.000 0.339 21 R C 0.017 176.312 176.300 -0.008 0.000 1.020 21 R CA -0.209 55.890 56.100 -0.001 0.000 0.864 21 R CB 0.628 30.926 30.300 -0.004 0.000 1.105 21 R HN 0.501 nan 8.270 nan 0.000 0.463 22 G N 5.174 113.971 108.800 -0.005 0.000 2.922 22 G HA2 0.281 4.241 3.960 -0.000 0.000 0.335 22 G HA3 0.281 4.241 3.960 -0.000 0.000 0.335 22 G C -2.359 172.533 174.900 -0.014 0.000 1.016 22 G CA -1.142 43.953 45.100 -0.007 0.000 1.306 22 G HN 0.436 nan 8.290 nan 0.000 0.465 23 P HA 0.295 nan 4.420 nan 0.000 0.219 23 P C 0.277 177.557 177.300 -0.033 0.000 1.832 23 P CA -0.059 63.015 63.100 -0.043 0.000 1.014 23 P CB 0.983 32.637 31.700 -0.078 0.000 1.939 24 G N 0.624 109.413 108.800 -0.017 0.000 3.191 24 G HA2 0.514 4.474 3.960 -0.000 0.000 0.309 24 G HA3 0.514 4.474 3.960 -0.000 0.000 0.309 24 G C -0.820 174.080 174.900 -0.000 0.000 1.596 24 G CA -0.354 44.739 45.100 -0.011 0.000 0.955 24 G HN 0.336 nan 8.290 nan 0.000 0.508 25 S N -0.688 115.013 115.700 0.001 0.000 2.718 25 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 25 S C 0.832 175.442 174.600 0.017 0.000 0.999 25 S CA 0.187 58.396 58.200 0.016 0.000 0.899 25 S CB 0.473 63.693 63.200 0.034 0.000 1.148 25 S HN 1.433 nan 8.310 nan 0.000 0.463 26 G N -0.259 108.561 108.800 0.034 0.000 2.776 26 G HA2 0.243 4.203 3.960 -0.000 0.000 0.209 26 G HA3 0.243 4.203 3.960 -0.000 0.000 0.209 26 G C 0.247 175.177 174.900 0.051 0.000 1.145 26 G CA 0.868 45.987 45.100 0.033 0.000 0.791 26 G HN 1.068 nan 8.290 nan 0.000 0.530 27 H N -1.767 117.298 119.070 -0.009 0.000 2.689 27 H HA 0.524 5.080 4.556 -0.000 0.000 0.346 27 H C 0.711 176.033 175.328 -0.011 0.000 1.037 27 H CA 0.531 56.574 56.048 -0.008 0.000 1.234 27 H CB 1.378 31.136 29.762 -0.006 0.000 1.572 27 H HN 0.313 nan 8.280 nan 0.000 0.524 28 G N 3.875 112.207 108.800 -0.781 0.000 2.833 28 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 28 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 28 G C -0.315 174.465 174.900 -0.199 0.000 1.412 28 G CA 0.042 44.916 45.100 -0.378 0.000 0.986 28 G HN 0.536 nan 8.290 nan 0.000 0.556 29 K N 3.159 123.495 120.400 -0.106 0.000 3.277 29 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 29 K C 1.219 177.770 176.600 -0.083 0.000 1.182 29 K CA 0.677 56.910 56.287 -0.090 0.000 1.219 29 K CB -0.573 31.884 32.500 -0.071 0.000 1.373 29 K HN 0.631 nan 8.250 nan 0.000 0.392 30 T N 0.171 114.670 114.554 -0.092 0.000 2.689 30 T HA -0.109 4.241 4.350 -0.000 0.000 0.400 30 T C 1.837 176.505 174.700 -0.053 0.000 1.064 30 T CA 0.297 62.357 62.100 -0.067 0.000 1.095 30 T CB 0.035 68.856 68.868 -0.078 0.000 1.149 30 T HN 0.370 nan 8.240 nan 0.000 0.522 31 A N 0.717 123.514 122.820 -0.038 0.000 1.751 31 A HA -0.345 3.975 4.320 -0.000 0.000 0.294 31 A C 2.214 179.780 177.584 -0.030 0.000 3.164 31 A CA 3.712 55.732 52.037 -0.028 0.000 0.852 31 A CB -2.272 16.714 19.000 -0.023 0.000 0.808 31 A HN 1.057 nan 8.150 nan 0.000 0.555 32 T N -4.694 109.837 114.554 -0.037 0.000 3.081 32 T HA 0.429 4.779 4.350 -0.000 0.000 0.250 32 T C 0.605 175.269 174.700 -0.060 0.000 1.100 32 T CA 0.841 62.920 62.100 -0.036 0.000 1.038 32 T CB 0.088 68.941 68.868 -0.025 0.000 0.962 32 T HN 1.019 nan 8.240 nan 0.000 0.516 33 R N 0.221 120.673 120.500 -0.081 0.000 3.379 33 R HA 0.007 4.347 4.340 -0.000 0.000 0.456 33 R C 0.280 176.452 176.300 -0.214 0.000 0.806 33 R CA 0.626 56.651 56.100 -0.124 0.000 1.389 33 R CB -1.353 28.880 30.300 -0.111 0.000 2.121 33 R HN 0.679 nan 8.270 nan 0.000 0.499 34 G N 4.045 112.668 108.800 -0.295 0.000 2.168 34 G HA2 0.149 4.109 3.960 -0.000 0.000 0.240 34 G HA3 0.149 4.109 3.960 -0.000 0.000 0.240 34 G C 0.124 174.541 174.900 -0.805 0.000 1.080 34 G CA 1.121 45.941 45.100 -0.465 0.000 0.877 34 G HN 1.404 nan 8.290 nan 0.000 0.446 35 H N 0.056 119.120 119.070 -0.010 0.000 2.779 35 H HA -0.265 4.291 4.556 -0.000 0.000 0.328 35 H C 0.425 175.749 175.328 -0.006 0.000 1.197 35 H CA 0.821 56.864 56.048 -0.007 0.000 1.137 35 H CB -0.841 28.919 29.762 -0.004 0.000 1.035 35 H HN 1.030 nan 8.280 nan 0.000 0.769 36 K N -1.812 118.678 120.400 0.149 0.000 6.230 36 K HA 0.071 4.391 4.320 -0.000 0.000 0.967 36 K C 0.541 177.163 176.600 0.036 0.000 2.142 36 K CA 1.098 57.431 56.287 0.076 0.000 1.274 36 K CB -1.696 30.830 32.500 0.043 0.000 2.407 36 K HN 1.891 nan 8.250 nan 0.000 0.276 37 G N 0.686 109.499 108.800 0.022 0.000 2.186 37 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.130 37 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.130 37 G C 0.021 174.929 174.900 0.012 0.000 1.031 37 G CA 0.885 45.992 45.100 0.011 0.000 0.697 37 G HN 0.694 nan 8.290 nan 0.000 0.494 38 Q N -1.579 118.231 119.800 0.015 0.000 1.915 38 Q HA 0.725 5.065 4.340 -0.000 0.000 0.153 38 Q C -0.042 175.964 176.000 0.010 0.000 0.480 38 Q CA -0.313 55.498 55.803 0.012 0.000 0.723 38 Q CB 0.961 29.708 28.738 0.015 0.000 0.940 38 Q HN 0.088 nan 8.270 nan 0.000 0.357 39 K N -0.293 120.114 120.400 0.012 0.000 2.925 39 K HA 0.103 4.423 4.320 -0.000 0.000 0.349 39 K C -1.492 175.114 176.600 0.009 0.000 1.309 39 K CA 0.597 56.890 56.287 0.009 0.000 1.066 39 K CB 0.827 33.330 32.500 0.004 0.000 1.327 39 K HN 0.471 nan 8.250 nan 0.000 0.436 40 S N 2.126 117.832 115.700 0.010 0.000 3.841 40 S HA -0.064 4.406 4.470 -0.000 0.000 0.295 40 S C -1.199 173.412 174.600 0.019 0.000 1.149 40 S CA 0.180 58.386 58.200 0.010 0.000 0.788 40 S CB -0.330 62.873 63.200 0.004 0.000 0.858 40 S HN 0.484 nan 8.310 nan 0.000 0.624 41 R N 0.638 121.152 120.500 0.023 0.000 3.021 41 R HA 0.375 4.715 4.340 -0.000 0.000 0.206 41 R C 0.140 176.456 176.300 0.027 0.000 1.593 41 R CA 0.312 56.433 56.100 0.036 0.000 1.243 41 R CB -0.037 30.293 30.300 0.049 0.000 1.573 41 R HN 0.264 nan 8.270 nan 0.000 0.640 42 S N -2.071 113.642 115.700 0.022 0.000 3.325 42 S HA 0.254 4.724 4.470 -0.000 0.000 0.254 42 S C 1.060 175.669 174.600 0.016 0.000 1.084 42 S CA 0.451 58.660 58.200 0.015 0.000 0.786 42 S CB 1.462 64.668 63.200 0.010 0.000 0.849 42 S HN 0.409 nan 8.310 nan 0.000 0.483 43 G N 0.668 109.478 108.800 0.017 0.000 4.956 43 G HA2 0.545 4.505 3.960 -0.000 0.000 0.263 43 G HA3 0.545 4.505 3.960 -0.000 0.000 0.263 43 G C 0.201 175.115 174.900 0.022 0.000 0.958 43 G CA 0.222 45.332 45.100 0.017 0.000 0.749 43 G HN 0.969 nan 8.290 nan 0.000 0.356 44 G N -0.291 108.525 108.800 0.026 0.000 2.528 44 G HA2 0.255 4.215 3.960 -0.000 0.000 0.681 44 G HA3 0.255 4.215 3.960 -0.000 0.000 0.681 44 G C -1.348 173.571 174.900 0.031 0.000 1.340 44 G CA -0.524 44.595 45.100 0.033 0.000 0.855 44 G HN 0.929 nan 8.290 nan 0.000 0.649 45 L N 1.621 122.868 121.223 0.039 0.000 2.343 45 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 45 L C 1.292 178.204 176.870 0.069 0.000 0.996 45 L CA -0.769 54.093 54.840 0.037 0.000 0.831 45 L CB 1.302 43.380 42.059 0.032 0.000 1.232 45 L HN 0.943 nan 8.230 nan 0.000 0.413 46 K N 2.318 122.752 120.400 0.057 0.000 2.595 46 K HA -0.314 4.006 4.320 -0.000 0.000 0.122 46 K C 0.809 177.638 176.600 0.381 0.000 0.675 46 K CA 2.643 59.002 56.287 0.121 0.000 0.841 46 K CB -0.295 32.190 32.500 -0.026 0.000 0.267 46 K HN 0.876 nan 8.250 nan 0.000 1.062 47 D N -1.906 118.816 120.400 0.537 0.000 2.541 47 D HA 0.135 4.775 4.640 -0.000 0.000 0.261 47 D C -0.934 175.430 176.300 0.107 0.000 1.415 47 D CA 0.679 54.852 54.000 0.287 0.000 1.059 47 D CB -0.909 39.902 40.800 0.020 0.000 0.971 47 D HN 0.349 nan 8.370 nan 0.000 0.308 48 P HA 0.008 nan 4.420 nan 0.000 0.207 48 P C 0.869 178.170 177.300 0.002 0.000 1.212 48 P CA 0.528 63.672 63.100 0.074 0.000 0.914 48 P CB 0.877 32.601 31.700 0.039 0.000 0.750 49 R N -0.395 120.087 120.500 -0.030 0.000 3.726 49 R HA -0.295 4.045 4.340 -0.000 0.000 0.460 49 R C 2.394 178.660 176.300 -0.057 0.000 0.286 49 R CA 3.079 59.141 56.100 -0.064 0.000 1.156 49 R CB -1.703 28.526 30.300 -0.119 0.000 0.783 49 R HN 0.405 nan 8.270 nan 0.000 0.499 50 R N 0.180 120.608 120.500 -0.120 0.000 2.075 50 R HA 0.099 4.439 4.340 -0.000 0.000 0.220 50 R C 1.178 177.513 176.300 0.058 0.000 1.118 50 R CA 0.408 56.465 56.100 -0.072 0.000 0.986 50 R CB -0.477 29.733 30.300 -0.150 0.000 0.884 50 R HN 0.060 nan 8.270 nan 0.000 0.439 51 F N 2.791 122.738 119.950 -0.005 0.000 2.743 51 F HA -0.078 4.449 4.527 -0.000 0.000 0.287 51 F C 1.026 176.823 175.800 -0.005 0.000 1.181 51 F CA 0.127 58.124 58.000 -0.005 0.000 1.305 51 F CB -0.278 38.719 39.000 -0.005 0.000 1.115 51 F HN 0.126 nan 8.300 nan 0.000 0.598 52 E N -0.353 119.981 120.200 0.223 0.000 8.730 52 E HA -0.092 4.258 4.350 -0.000 0.000 0.455 52 E C 0.846 177.472 176.600 0.044 0.000 1.248 52 E CA 1.489 57.931 56.400 0.071 0.000 2.145 52 E CB -1.021 28.700 29.700 0.035 0.000 1.003 52 E HN 0.903 nan 8.360 nan 0.000 0.378 53 G N -0.553 108.254 108.800 0.011 0.000 3.246 53 G HA2 0.206 4.166 3.960 -0.000 0.000 0.196 53 G HA3 0.206 4.166 3.960 -0.000 0.000 0.196 53 G C 0.764 175.660 174.900 -0.008 0.000 2.019 53 G CA 0.663 45.766 45.100 0.005 0.000 1.385 53 G HN 1.702 nan 8.290 nan 0.000 0.484 54 G N -0.218 108.580 108.800 -0.004 0.000 2.151 54 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.140 54 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.140 54 G C 0.777 175.676 174.900 -0.002 0.000 1.020 54 G CA 1.135 46.228 45.100 -0.013 0.000 0.688 54 G HN 0.796 nan 8.290 nan 0.000 0.500 55 R N 0.619 121.123 120.500 0.008 0.000 2.040 55 R HA 0.389 4.729 4.340 -0.000 0.000 0.219 55 R C 1.537 177.845 176.300 0.014 0.000 1.216 55 R CA 1.605 57.711 56.100 0.010 0.000 0.952 55 R CB -0.193 30.115 30.300 0.012 0.000 0.833 55 R HN 0.805 nan 8.270 nan 0.000 0.456 56 S N -1.531 114.181 115.700 0.021 0.000 3.750 56 S HA 0.005 4.475 4.470 -0.000 0.000 0.117 56 S C 0.294 174.912 174.600 0.030 0.000 0.847 56 S CA 0.080 58.294 58.200 0.024 0.000 0.850 56 S CB -0.691 62.519 63.200 0.016 0.000 1.149 56 S HN 0.567 nan 8.310 nan 0.000 0.694 57 T N -0.141 114.437 114.554 0.040 0.000 13.218 57 T HA -0.345 4.005 4.350 -0.000 0.000 0.419 57 T C 0.617 175.333 174.700 0.027 0.000 1.441 57 T CA 2.069 64.195 62.100 0.044 0.000 2.361 57 T CB -2.017 66.880 68.868 0.049 0.000 2.810 57 T HN 1.631 nan 8.240 nan 0.000 0.629 58 T N 0.631 115.198 114.554 0.022 0.000 3.832 58 T HA 0.364 4.714 4.350 -0.000 0.000 0.157 58 T C -0.190 174.517 174.700 0.012 0.000 0.493 58 T CA 0.230 62.339 62.100 0.014 0.000 0.888 58 T CB -0.556 68.317 68.868 0.010 0.000 1.391 58 T HN 0.860 nan 8.240 nan 0.000 0.522 59 L N 1.333 122.566 121.223 0.015 0.000 3.184 59 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 59 L C 1.728 178.605 176.870 0.012 0.000 1.218 59 L CA -0.091 54.758 54.840 0.014 0.000 1.028 59 L CB 0.038 42.110 42.059 0.021 0.000 1.400 59 L HN 0.448 nan 8.230 nan 0.000 0.591 60 M N 0.295 119.902 119.600 0.011 0.000 2.319 60 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 60 M C 0.318 176.622 176.300 0.007 0.000 1.068 60 M CA 0.667 55.973 55.300 0.009 0.000 1.118 60 M CB -0.154 32.451 32.600 0.009 0.000 1.395 60 M HN 0.281 nan 8.290 nan 0.000 0.435 61 R N 2.184 122.688 120.500 0.006 0.000 2.389 61 R HA 0.352 4.692 4.340 -0.000 0.000 0.295 61 R C -0.008 176.295 176.300 0.004 0.000 1.075 61 R CA -0.310 55.793 56.100 0.004 0.000 1.005 61 R CB -0.914 29.388 30.300 0.003 0.000 0.987 61 R HN 0.255 nan 8.270 nan 0.000 0.452 62 L N 0.560 121.785 121.223 0.004 0.000 2.473 62 L HA 0.244 4.584 4.340 -0.000 0.000 0.280 62 L C -1.259 175.612 176.870 0.003 0.000 1.266 62 L CA -0.937 53.905 54.840 0.003 0.000 0.824 62 L CB -0.162 41.899 42.059 0.003 0.000 1.091 62 L HN 0.591 nan 8.230 nan 0.000 0.534 63 P HA 0.061 nan 4.420 nan 0.000 0.289 63 P C 0.885 178.186 177.300 0.002 0.000 1.303 63 P CA -0.171 62.930 63.100 0.002 0.000 0.946 63 P CB 0.548 32.249 31.700 0.002 0.000 1.454 64 K N 2.371 122.773 120.400 0.002 0.000 2.484 64 K HA -0.269 4.051 4.320 -0.000 0.000 0.120 64 K C 0.495 177.096 176.600 0.002 0.000 0.719 64 K CA 2.389 58.678 56.287 0.002 0.000 0.821 64 K CB -1.376 31.125 32.500 0.002 0.000 0.348 64 K HN -0.023 nan 8.250 nan 0.000 1.032 65 R N 1.138 121.640 120.500 0.002 0.000 2.053 65 R HA -0.192 4.148 4.340 -0.000 0.000 0.197 65 R C 0.875 177.176 176.300 0.002 0.000 0.634 65 R CA 0.396 56.497 56.100 0.002 0.000 0.415 65 R CB -2.014 28.287 30.300 0.001 0.000 1.415 65 R HN 0.559 nan 8.270 nan 0.000 0.550 66 G N 0.578 109.380 108.800 0.003 0.000 2.593 66 G HA2 0.164 4.124 3.960 -0.000 0.000 0.279 66 G HA3 0.164 4.124 3.960 -0.000 0.000 0.279 66 G C 0.300 175.201 174.900 0.003 0.000 1.329 66 G CA 0.062 45.164 45.100 0.003 0.000 1.036 66 G HN 0.586 nan 8.290 nan 0.000 0.555 67 M N -1.131 118.471 119.600 0.003 0.000 3.948 67 M HA -0.183 4.297 4.480 -0.000 0.000 0.158 67 M C 0.403 176.705 176.300 0.003 0.000 1.516 67 M CA 0.603 55.905 55.300 0.004 0.000 1.066 67 M CB -0.663 31.940 32.600 0.005 0.000 1.338 67 M HN 0.700 nan 8.290 nan 0.000 0.295 68 Q N 1.708 121.510 119.800 0.002 0.000 2.113 68 Q HA 0.535 4.875 4.340 -0.000 0.000 0.225 68 Q C 0.381 176.381 176.000 0.000 0.000 0.786 68 Q CA 0.052 55.855 55.803 0.001 0.000 0.989 68 Q CB 1.841 30.579 28.738 0.000 0.000 1.174 68 Q HN 1.017 nan 8.270 nan 0.000 0.470 69 G N 1.067 109.867 108.800 0.001 0.000 2.760 69 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.540 69 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.540 69 G C -1.155 173.745 174.900 0.001 0.000 1.476 69 G CA -0.788 44.312 45.100 0.000 0.000 0.949 69 G HN -0.011 nan 8.290 nan 0.000 0.633 70 Q N 0.470 120.270 119.800 0.001 0.000 2.931 70 Q HA 0.785 5.125 4.340 -0.000 0.000 0.198 70 Q C 1.440 177.440 176.000 0.000 0.000 1.137 70 Q CA 0.891 56.694 55.803 0.001 0.000 0.590 70 Q CB 0.947 29.686 28.738 0.002 0.000 4.856 70 Q HN 1.146 nan 8.270 nan 0.000 0.348 71 V N -1.090 118.823 119.914 -0.000 0.000 3.054 71 V HA 0.178 4.298 4.120 -0.000 0.000 0.227 71 V C -1.518 174.575 176.094 -0.002 0.000 1.252 71 V CA 0.105 62.404 62.300 -0.001 0.000 1.279 71 V CB -0.504 31.319 31.823 -0.001 0.000 1.118 71 V HN 0.684 nan 8.190 nan 0.000 0.504 72 P HA -0.041 nan 4.420 nan 0.000 0.220 72 P C 0.644 177.942 177.300 -0.004 0.000 1.149 72 P CA 2.154 65.253 63.100 -0.003 0.000 0.829 72 P CB -0.250 31.449 31.700 -0.002 0.000 0.772 73 G N -1.429 107.369 108.800 -0.004 0.000 2.292 73 G HA2 0.040 4.000 3.960 -0.000 0.000 0.194 73 G HA3 0.040 4.000 3.960 -0.000 0.000 0.194 73 G C -1.513 173.384 174.900 -0.004 0.000 1.329 73 G CA -0.187 44.910 45.100 -0.005 0.000 1.100 73 G HN 0.364 nan 8.290 nan 0.000 0.470 74 E N -0.450 119.747 120.200 -0.006 0.000 2.232 74 E HA 0.654 5.004 4.350 -0.000 0.000 0.264 74 E C -0.763 175.835 176.600 -0.004 0.000 0.973 74 E CA -1.012 55.386 56.400 -0.004 0.000 0.849 74 E CB 1.759 31.456 29.700 -0.006 0.000 1.198 74 E HN 0.480 nan 8.360 nan 0.000 0.407 75 I N 1.217 121.786 120.570 -0.002 0.000 2.416 75 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 75 I C 0.471 176.586 176.117 -0.003 0.000 1.051 75 I CA -0.270 61.029 61.300 -0.001 0.000 1.375 75 I CB 0.449 38.452 38.000 0.004 0.000 1.407 75 I HN 0.470 nan 8.210 nan 0.000 0.516 76 K N 7.579 127.975 120.400 -0.006 0.000 2.294 76 K HA 0.246 4.566 4.320 -0.000 0.000 0.288 76 K C -0.287 176.309 176.600 -0.008 0.000 1.072 76 K CA -0.302 55.977 56.287 -0.012 0.000 0.960 76 K CB 0.213 32.703 32.500 -0.015 0.000 1.043 76 K HN 0.764 nan 8.250 nan 0.000 0.455 77 R N 3.703 124.197 120.500 -0.009 0.000 2.807 77 R HA 0.492 4.832 4.340 -0.000 0.000 0.276 77 R C -2.514 173.769 176.300 -0.029 0.000 0.979 77 R CA -1.901 54.196 56.100 -0.005 0.000 0.928 77 R CB 0.526 30.834 30.300 0.013 0.000 1.191 77 R HN 0.347 nan 8.270 nan 0.000 0.471 78 P HA 0.001 nan 4.420 nan 0.000 0.260 78 P C -0.947 176.200 177.300 -0.256 0.000 1.207 78 P CA -0.022 62.983 63.100 -0.159 0.000 0.780 78 P CB 0.571 32.177 31.700 -0.156 0.000 0.789 79 R N 3.626 123.974 120.500 -0.253 0.000 2.297 79 R HA 0.321 4.661 4.340 -0.000 0.000 0.308 79 R C -0.970 175.098 176.300 -0.388 0.000 1.029 79 R CA -0.500 55.478 56.100 -0.203 0.000 0.929 79 R CB 0.394 30.643 30.300 -0.085 0.000 1.046 79 R HN 0.287 nan 8.270 nan 0.000 0.461 80 Y N 1.700 121.977 120.300 -0.038 0.000 2.453 80 Y HA 0.275 4.825 4.550 -0.000 0.000 0.326 80 Y C -0.027 175.850 175.900 -0.038 0.000 1.186 80 Y CA -0.486 57.579 58.100 -0.058 0.000 1.200 80 Y CB 1.895 40.330 38.460 -0.042 0.000 1.247 80 Y HN 0.624 nan 8.280 nan 0.000 0.482 81 Q N 0.621 120.478 119.800 0.095 0.000 2.305 81 Q HA 0.607 4.947 4.340 -0.000 0.000 0.271 81 Q C -0.825 175.205 176.000 0.050 0.000 1.046 81 Q CA -0.668 55.166 55.803 0.053 0.000 0.798 81 Q CB 1.820 30.570 28.738 0.020 0.000 1.286 81 Q HN 0.877 nan 8.270 nan 0.000 0.435 82 G N 1.212 110.037 108.800 0.041 0.000 2.444 82 G HA2 0.513 4.473 3.960 -0.000 0.000 0.268 82 G HA3 0.513 4.473 3.960 -0.000 0.000 0.268 82 G C -1.153 173.761 174.900 0.024 0.000 1.203 82 G CA -0.136 44.982 45.100 0.029 0.000 0.835 82 G HN 0.975 nan 8.290 nan 0.000 0.543 83 V N 2.990 122.916 119.914 0.021 0.000 2.716 83 V HA 0.276 4.396 4.120 -0.000 0.000 0.284 83 V C -0.738 175.373 176.094 0.029 0.000 1.129 83 V CA -1.219 61.098 62.300 0.029 0.000 0.926 83 V CB 0.824 32.668 31.823 0.036 0.000 1.051 83 V HN 0.819 nan 8.190 nan 0.000 0.458 84 N N 5.190 123.910 118.700 0.033 0.000 2.415 84 N HA 0.218 4.958 4.740 -0.000 0.000 0.248 84 N C 1.267 176.799 175.510 0.037 0.000 1.271 84 N CA 0.015 53.086 53.050 0.033 0.000 0.913 84 N CB 1.526 40.031 38.487 0.031 0.000 1.129 84 N HN 0.694 nan 8.380 nan 0.000 0.444 85 L N 1.154 122.398 121.223 0.034 0.000 2.013 85 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 85 L C 2.598 179.482 176.870 0.022 0.000 1.073 85 L CA 1.540 56.395 54.840 0.025 0.000 0.753 85 L CB -0.517 41.556 42.059 0.023 0.000 0.890 85 L HN 0.683 nan 8.230 nan 0.000 0.432 86 K N 0.440 120.857 120.400 0.027 0.000 2.097 86 K HA -0.282 4.038 4.320 -0.000 0.000 0.214 86 K C 1.358 177.987 176.600 0.049 0.000 1.052 86 K CA 2.336 58.641 56.287 0.031 0.000 0.932 86 K CB -0.236 32.282 32.500 0.030 0.000 0.716 86 K HN 0.337 nan 8.250 nan 0.000 0.455 87 D N 0.059 120.497 120.400 0.064 0.000 2.378 87 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 87 D C 1.156 177.564 176.300 0.180 0.000 1.012 87 D CA 0.502 54.565 54.000 0.105 0.000 0.905 87 D CB 0.270 41.126 40.800 0.093 0.000 0.895 87 D HN 0.213 nan 8.370 nan 0.000 0.532 88 L N 0.063 121.341 121.223 0.092 0.000 2.590 88 L HA 0.219 4.559 4.340 -0.000 0.000 0.227 88 L C 2.226 178.995 176.870 -0.168 0.000 1.099 88 L CA 0.247 55.069 54.840 -0.031 0.000 0.872 88 L CB -0.202 41.778 42.059 -0.131 0.000 1.088 88 L HN -0.120 nan 8.230 nan 0.000 0.479 89 A N -0.252 122.557 122.820 -0.020 0.000 1.933 89 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 89 A C 2.299 179.926 177.584 0.073 0.000 1.175 89 A CA 1.324 53.352 52.037 -0.015 0.000 0.628 89 A CB -0.596 18.413 19.000 0.015 0.000 0.814 89 A HN 0.372 nan 8.150 nan 0.000 0.444 90 R N -0.832 119.800 120.500 0.220 0.000 2.459 90 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 90 R C -0.728 175.874 176.300 0.504 0.000 1.178 90 R CA 1.294 57.588 56.100 0.325 0.000 1.072 90 R CB -0.521 29.968 30.300 0.315 0.000 0.829 90 R HN 0.638 nan 8.270 nan 0.000 0.492 91 F N -3.333 116.623 119.950 0.010 0.000 2.704 91 F HA 0.412 4.939 4.527 -0.000 0.000 0.312 91 F C -1.154 174.653 175.800 0.012 0.000 1.108 91 F CA -1.723 56.283 58.000 0.010 0.000 1.005 91 F CB 0.534 39.540 39.000 0.010 0.000 1.277 91 F HN -0.215 nan 8.300 nan 0.000 0.445 92 E N 1.363 121.573 120.200 0.017 0.000 3.466 92 E HA 0.676 5.026 4.350 -0.000 0.000 0.265 92 E C 0.532 177.105 176.600 -0.043 0.000 1.291 92 E CA -0.477 55.882 56.400 -0.069 0.000 1.226 92 E CB 0.553 30.244 29.700 -0.014 0.000 1.404 92 E HN 1.265 nan 8.360 nan 0.000 0.697 93 G N 1.128 109.911 108.800 -0.028 0.000 2.645 93 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.239 93 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.239 93 G C -0.440 174.447 174.900 -0.022 0.000 1.331 93 G CA 0.209 45.307 45.100 -0.002 0.000 0.890 93 G HN 0.628 nan 8.290 nan 0.000 0.572 94 E N -0.340 119.867 120.200 0.012 0.000 2.180 94 E HA 0.444 4.794 4.350 -0.000 0.000 0.283 94 E C 0.589 177.215 176.600 0.043 0.000 1.061 94 E CA -0.412 55.997 56.400 0.014 0.000 0.861 94 E CB 0.756 30.470 29.700 0.024 0.000 1.056 94 E HN 1.330 nan 8.360 nan 0.000 0.407 95 V N 2.446 122.369 119.914 0.014 0.000 2.472 95 V HA 0.763 4.883 4.120 -0.000 0.000 0.290 95 V C -0.177 175.960 176.094 0.072 0.000 1.037 95 V CA 0.065 62.411 62.300 0.078 0.000 0.908 95 V CB 1.187 32.977 31.823 -0.055 0.000 0.985 95 V HN 0.793 nan 8.190 nan 0.000 0.454 96 T N 2.317 116.932 114.554 0.102 0.000 2.816 96 T HA 0.716 5.066 4.350 -0.000 0.000 0.299 96 T C -3.009 171.731 174.700 0.066 0.000 1.230 96 T CA -1.786 60.347 62.100 0.056 0.000 1.007 96 T CB 1.780 70.671 68.868 0.038 0.000 1.289 96 T HN 0.502 nan 8.240 nan 0.000 0.508 97 P HA 0.096 nan 4.420 nan 0.000 0.300 97 P C 1.023 178.357 177.300 0.056 0.000 1.294 97 P CA 0.783 63.914 63.100 0.052 0.000 0.757 97 P CB 0.071 31.804 31.700 0.055 0.000 1.377 98 E N -1.880 118.358 120.200 0.063 0.000 4.773 98 E HA -0.378 3.972 4.350 -0.000 0.000 0.186 98 E C 1.381 178.007 176.600 0.044 0.000 1.374 98 E CA 2.003 58.442 56.400 0.064 0.000 2.209 98 E CB -2.038 27.703 29.700 0.068 0.000 1.921 98 E HN 0.325 nan 8.360 nan 0.000 0.303 99 L N 0.326 121.577 121.223 0.046 0.000 2.027 99 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 99 L C 2.645 179.530 176.870 0.025 0.000 1.074 99 L CA 1.670 56.533 54.840 0.038 0.000 0.745 99 L CB -0.152 41.948 42.059 0.068 0.000 0.898 99 L HN 0.352 nan 8.230 nan 0.000 0.433 100 L N -0.019 121.241 121.223 0.062 0.000 2.465 100 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 100 L C 2.240 179.120 176.870 0.017 0.000 1.145 100 L CA 1.694 56.572 54.840 0.064 0.000 0.834 100 L CB -0.470 41.665 42.059 0.127 0.000 0.944 100 L HN 0.420 nan 8.230 nan 0.000 0.451 101 V N -2.604 117.320 119.914 0.018 0.000 2.878 101 V HA -0.044 4.076 4.120 -0.000 0.000 0.250 101 V C 2.532 178.619 176.094 -0.012 0.000 1.075 101 V CA 1.143 63.450 62.300 0.011 0.000 1.096 101 V CB -0.714 31.128 31.823 0.032 0.000 0.724 101 V HN 0.467 nan 8.190 nan 0.000 0.467 102 R N 1.384 121.870 120.500 -0.022 0.000 2.127 102 R HA 0.049 4.389 4.340 -0.000 0.000 0.238 102 R C 1.457 177.715 176.300 -0.070 0.000 1.134 102 R CA 1.238 57.315 56.100 -0.039 0.000 0.975 102 R CB -0.561 29.715 30.300 -0.039 0.000 0.865 102 R HN 0.709 nan 8.270 nan 0.000 0.447 103 A N -0.520 122.239 122.820 -0.102 0.000 2.262 103 A HA 0.303 4.623 4.320 -0.000 0.000 0.275 103 A C 1.108 178.646 177.584 -0.076 0.000 1.402 103 A CA 0.210 52.163 52.037 -0.141 0.000 0.817 103 A CB -0.499 18.372 19.000 -0.214 0.000 1.271 103 A HN 0.436 nan 8.150 nan 0.000 0.520 104 G N -1.022 107.738 108.800 -0.066 0.000 3.448 104 G HA2 0.470 4.430 3.960 -0.000 0.000 0.261 104 G HA3 0.470 4.430 3.960 -0.000 0.000 0.261 104 G C 0.025 174.915 174.900 -0.016 0.000 1.173 104 G CA 0.334 45.413 45.100 -0.035 0.000 0.835 104 G HN 0.778 nan 8.290 nan 0.000 0.534 105 L N -3.820 117.397 121.223 -0.010 0.000 2.376 105 L HA 0.830 5.170 4.340 -0.000 0.000 0.258 105 L C 0.414 177.293 176.870 0.014 0.000 1.013 105 L CA -1.275 53.569 54.840 0.008 0.000 0.822 105 L CB 1.714 43.786 42.059 0.022 0.000 1.388 105 L HN 0.175 nan 8.230 nan 0.000 0.413 106 L N 1.011 122.244 121.223 0.018 0.000 4.060 106 L HA -0.286 4.054 4.340 -0.000 0.000 0.053 106 L C 0.045 176.928 176.870 0.021 0.000 4.128 106 L CA 2.651 57.504 54.840 0.021 0.000 0.832 106 L CB -1.193 40.882 42.059 0.028 0.000 3.418 106 L HN 1.223 nan 8.230 nan 0.000 0.958 107 K N 0.295 120.710 120.400 0.026 0.000 5.551 107 K HA -0.286 4.033 4.320 -0.000 0.000 0.637 107 K C 0.410 177.028 176.600 0.030 0.000 1.964 107 K CA 0.993 57.296 56.287 0.026 0.000 1.444 107 K CB -0.951 31.555 32.500 0.009 0.000 1.845 107 K HN 0.734 nan 8.250 nan 0.000 0.279 108 K N 0.450 120.881 120.400 0.051 0.000 3.507 108 K HA -0.286 4.033 4.320 -0.000 0.000 0.306 108 K C 1.575 178.196 176.600 0.035 0.000 1.228 108 K CA 2.131 58.436 56.287 0.029 0.000 1.016 108 K CB -1.828 30.655 32.500 -0.029 0.000 1.305 108 K HN 0.911 nan 8.250 nan 0.000 0.417 109 G N -0.521 108.304 108.800 0.042 0.000 2.535 109 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 109 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 109 G C 0.110 175.051 174.900 0.068 0.000 1.122 109 G CA 0.583 45.699 45.100 0.028 0.000 0.769 109 G HN 0.336 nan 8.290 nan 0.000 0.549 110 Y N -1.218 119.012 120.300 -0.115 0.000 2.503 110 Y HA -0.304 4.246 4.550 -0.000 0.000 0.147 110 Y C 0.923 176.649 175.900 -0.290 0.000 1.697 110 Y CA 0.500 58.489 58.100 -0.185 0.000 1.422 110 Y CB -0.122 38.221 38.460 -0.195 0.000 2.066 110 Y HN 0.556 nan 8.280 nan 0.000 0.254 111 R N 0.144 120.213 120.500 -0.719 0.000 2.730 111 R HA -0.166 4.174 4.340 -0.000 0.000 0.290 111 R C -0.609 175.526 176.300 -0.275 0.000 0.964 111 R CA 0.481 56.024 56.100 -0.928 0.000 0.782 111 R CB -0.898 28.803 30.300 -0.998 0.000 2.060 111 R HN 0.494 nan 8.270 nan 0.000 0.503 112 L N 2.732 123.923 121.223 -0.053 0.000 2.462 112 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 112 L C 0.325 177.223 176.870 0.048 0.000 1.166 112 L CA 1.052 55.914 54.840 0.038 0.000 0.880 112 L CB 0.692 42.783 42.059 0.054 0.000 1.142 112 L HN 0.466 nan 8.230 nan 0.000 0.473 113 K N 5.929 126.337 120.400 0.012 0.000 2.535 113 K HA 0.368 4.688 4.320 -0.000 0.000 0.253 113 K C -0.932 175.614 176.600 -0.089 0.000 0.953 113 K CA -0.738 55.521 56.287 -0.046 0.000 0.863 113 K CB 1.542 34.067 32.500 0.041 0.000 1.111 113 K HN 0.571 nan 8.250 nan 0.000 0.431 114 I N 6.382 126.829 120.570 -0.206 0.000 2.440 114 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 114 I C -1.015 175.103 176.117 0.002 0.000 0.995 114 I CA -0.351 60.891 61.300 -0.096 0.000 1.306 114 I CB 0.809 38.739 38.000 -0.116 0.000 1.407 114 I HN 0.705 nan 8.210 nan 0.000 0.501 115 L N 4.828 126.073 121.223 0.036 0.000 2.332 115 L HA 0.912 5.252 4.340 -0.000 0.000 0.242 115 L C 0.492 177.393 176.870 0.051 0.000 1.127 115 L CA -1.035 53.838 54.840 0.055 0.000 0.948 115 L CB 0.590 42.669 42.059 0.033 0.000 1.553 115 L HN 0.698 nan 8.230 nan 0.000 0.419 116 G N -0.328 108.497 108.800 0.042 0.000 2.504 116 G HA2 0.307 4.267 3.960 -0.000 0.000 0.291 116 G HA3 0.307 4.267 3.960 -0.000 0.000 0.291 116 G C -0.533 174.383 174.900 0.027 0.000 1.345 116 G CA 0.261 45.380 45.100 0.032 0.000 1.090 116 G HN 0.881 nan 8.290 nan 0.000 0.591 117 E N -1.933 118.279 120.200 0.021 0.000 7.527 117 E HA 0.073 4.423 4.350 -0.000 0.000 0.372 117 E C 0.363 176.974 176.600 0.019 0.000 0.613 117 E CA 1.508 57.919 56.400 0.018 0.000 1.157 117 E CB -1.269 28.443 29.700 0.020 0.000 0.937 117 E HN 2.419 nan 8.360 nan 0.000 0.262 118 G N 2.597 111.406 108.800 0.015 0.000 2.814 118 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.677 118 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.677 118 G C -0.521 174.385 174.900 0.010 0.000 1.429 118 G CA 0.035 45.143 45.100 0.013 0.000 0.868 118 G HN 0.450 nan 8.290 nan 0.000 0.553 119 E N -0.163 120.041 120.200 0.006 0.000 2.214 119 E HA 0.640 4.990 4.350 -0.000 0.000 0.274 119 E C 0.696 177.295 176.600 -0.002 0.000 0.977 119 E CA 0.116 56.517 56.400 0.002 0.000 0.827 119 E CB 1.659 31.359 29.700 -0.001 0.000 1.130 119 E HN 1.147 nan 8.360 nan 0.000 0.394 120 A N 3.334 126.152 122.820 -0.004 0.000 2.354 120 A HA 0.313 4.633 4.320 -0.000 0.000 0.269 120 A C -0.067 177.504 177.584 -0.022 0.000 1.109 120 A CA -0.228 51.802 52.037 -0.011 0.000 0.800 120 A CB 0.351 19.350 19.000 -0.001 0.000 1.045 120 A HN 0.459 nan 8.150 nan 0.000 0.489 121 K N 2.211 122.589 120.400 -0.038 0.000 2.130 121 K HA 0.370 4.690 4.320 -0.000 0.000 0.268 121 K C -2.567 174.007 176.600 -0.045 0.000 0.983 121 K CA -1.669 54.592 56.287 -0.043 0.000 0.893 121 K CB 1.024 33.487 32.500 -0.060 0.000 1.066 121 K HN 0.314 nan 8.250 nan 0.000 0.450 122 P HA -0.042 nan 4.420 nan 0.000 0.252 122 P C -1.475 175.801 177.300 -0.040 0.000 1.635 122 P CA 0.157 63.237 63.100 -0.034 0.000 1.206 122 P CB -0.228 31.456 31.700 -0.027 0.000 1.911 123 L N -1.068 120.126 121.223 -0.049 0.000 2.422 123 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 123 L C -0.059 176.787 176.870 -0.040 0.000 0.984 123 L CA -1.442 53.363 54.840 -0.058 0.000 0.819 123 L CB 1.505 43.500 42.059 -0.106 0.000 1.330 123 L HN -0.223 nan 8.230 nan 0.000 0.410 124 K N 1.165 121.549 120.400 -0.027 0.000 2.489 124 K HA 0.389 4.708 4.320 -0.000 0.000 0.278 124 K C -0.920 175.686 176.600 0.009 0.000 1.000 124 K CA -0.030 56.255 56.287 -0.003 0.000 1.012 124 K CB 0.835 33.336 32.500 0.002 0.000 0.903 124 K HN 0.686 nan 8.250 nan 0.000 0.485 125 V N 6.156 126.106 119.914 0.060 0.000 2.439 125 V HA 0.226 4.346 4.120 -0.000 0.000 0.277 125 V C -1.218 174.972 176.094 0.160 0.000 1.008 125 V CA -0.753 61.608 62.300 0.101 0.000 0.846 125 V CB 1.550 33.467 31.823 0.156 0.000 1.031 125 V HN 0.523 nan 8.190 nan 0.000 0.441 126 V N 7.444 127.398 119.914 0.067 0.000 2.389 126 V HA 0.813 4.933 4.120 -0.000 0.000 0.264 126 V C 0.773 176.821 176.094 -0.078 0.000 1.049 126 V CA 0.813 63.129 62.300 0.027 0.000 0.932 126 V CB 0.567 32.386 31.823 -0.007 0.000 1.011 126 V HN 1.078 nan 8.190 nan 0.000 0.475 127 A N 3.654 126.367 122.820 -0.178 0.000 2.486 127 A HA 0.695 5.015 4.320 -0.000 0.000 0.277 127 A C 0.445 177.826 177.584 -0.338 0.000 1.282 127 A CA -0.405 51.423 52.037 -0.348 0.000 0.784 127 A CB 1.116 19.615 19.000 -0.835 0.000 1.350 127 A HN 0.761 nan 8.150 nan 0.000 0.454 128 H N -0.783 118.178 119.070 -0.182 0.000 2.874 128 H HA 0.545 5.101 4.556 -0.000 0.000 0.264 128 H C 0.149 175.486 175.328 0.016 0.000 1.007 128 H CA 1.092 57.133 56.048 -0.012 0.000 1.207 128 H CB 1.056 30.860 29.762 0.070 0.000 1.487 128 H HN 0.943 nan 8.280 nan 0.000 0.505 129 A N 0.533 123.305 122.820 -0.080 0.000 2.594 129 A HA 0.442 4.762 4.320 -0.000 0.000 0.301 129 A C -1.858 175.590 177.584 -0.226 0.000 1.022 129 A CA -0.697 51.313 52.037 -0.044 0.000 0.738 129 A CB 0.100 19.040 19.000 -0.100 0.000 1.263 129 A HN 0.071 nan 8.150 nan 0.000 0.409 130 F N 1.206 121.144 119.950 -0.020 0.000 2.579 130 F HA 0.714 5.241 4.527 -0.000 0.000 0.324 130 F C 1.082 176.862 175.800 -0.033 0.000 1.058 130 F CA -0.485 57.505 58.000 -0.017 0.000 0.944 130 F CB 2.353 41.344 39.000 -0.015 0.000 1.245 130 F HN 0.712 nan 8.300 nan 0.000 0.477 131 S N 0.466 116.266 115.700 0.165 0.000 2.632 131 S HA 0.335 4.805 4.470 -0.000 0.000 0.271 131 S C 0.726 175.370 174.600 0.074 0.000 1.260 131 S CA -0.820 57.426 58.200 0.078 0.000 1.010 131 S CB 1.545 64.772 63.200 0.044 0.000 0.965 131 S HN 0.748 nan 8.310 nan 0.000 0.534 132 K N 1.257 121.677 120.400 0.033 0.000 2.000 132 K HA -0.165 4.155 4.320 -0.000 0.000 0.218 132 K C 2.387 178.995 176.600 0.013 0.000 1.053 132 K CA 1.819 58.114 56.287 0.013 0.000 0.946 132 K CB -0.891 31.611 32.500 0.002 0.000 0.723 132 K HN 0.664 nan 8.250 nan 0.000 0.446 133 S N 0.324 116.034 115.700 0.016 0.000 2.441 133 S HA -0.209 4.261 4.470 -0.000 0.000 0.242 133 S C 1.865 176.480 174.600 0.025 0.000 1.018 133 S CA 1.248 59.456 58.200 0.015 0.000 0.988 133 S CB -0.251 62.959 63.200 0.015 0.000 0.778 133 S HN 0.403 nan 8.310 nan 0.000 0.498 134 A N 2.040 124.891 122.820 0.051 0.000 1.832 134 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 134 A C 2.113 179.724 177.584 0.045 0.000 1.204 134 A CA 1.231 53.319 52.037 0.085 0.000 0.606 134 A CB -0.983 18.124 19.000 0.179 0.000 0.849 134 A HN 0.482 nan 8.150 nan 0.000 0.445 135 L N 0.152 121.373 121.223 -0.004 0.000 2.030 135 L HA -0.255 4.085 4.340 -0.000 0.000 0.222 135 L C 2.631 179.453 176.870 -0.080 0.000 1.082 135 L CA 2.293 57.057 54.840 -0.127 0.000 0.785 135 L CB -1.673 40.284 42.059 -0.170 0.000 0.895 135 L HN 0.431 nan 8.230 nan 0.000 0.439 136 E N 0.123 120.296 120.200 -0.046 0.000 2.038 136 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 136 E C 2.104 178.689 176.600 -0.025 0.000 1.000 136 E CA 1.098 57.477 56.400 -0.035 0.000 0.803 136 E CB -0.315 29.371 29.700 -0.024 0.000 0.750 136 E HN 0.453 nan 8.360 nan 0.000 0.448 137 K N 0.111 120.504 120.400 -0.011 0.000 2.442 137 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 137 K C 1.779 178.373 176.600 -0.010 0.000 1.044 137 K CA 0.355 56.638 56.287 -0.006 0.000 0.948 137 K CB 0.012 32.515 32.500 0.005 0.000 0.762 137 K HN -0.009 nan 8.250 nan 0.000 0.472 138 L N 0.486 121.699 121.223 -0.017 0.000 2.515 138 L HA 0.066 4.406 4.340 -0.000 0.000 0.223 138 L C 1.787 178.629 176.870 -0.046 0.000 1.079 138 L CA 1.067 55.892 54.840 -0.024 0.000 0.857 138 L CB 0.063 42.114 42.059 -0.013 0.000 1.050 138 L HN -0.134 nan 8.230 nan 0.000 0.476 139 K N 0.443 120.810 120.400 -0.056 0.000 2.442 139 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 139 K C 1.101 177.675 176.600 -0.043 0.000 1.044 139 K CA 0.823 57.073 56.287 -0.061 0.000 0.948 139 K CB -0.060 32.404 32.500 -0.061 0.000 0.762 139 K HN 0.356 nan 8.250 nan 0.000 0.472 140 A N 1.154 123.954 122.820 -0.034 0.000 2.604 140 A HA 0.412 4.732 4.320 -0.000 0.000 0.248 140 A C -0.152 177.415 177.584 -0.028 0.000 1.466 140 A CA 0.459 52.480 52.037 -0.027 0.000 1.222 140 A CB -1.184 17.804 19.000 -0.021 0.000 0.945 140 A HN 0.491 nan 8.150 nan 0.000 0.600 141 A N -2.426 120.374 122.820 -0.034 0.000 2.435 141 A HA 0.407 4.727 4.320 -0.000 0.000 0.686 141 A C 1.028 178.591 177.584 -0.035 0.000 0.138 141 A CA 0.474 52.491 52.037 -0.034 0.000 0.025 141 A CB -1.113 17.871 19.000 -0.027 0.000 3.974 141 A HN 2.283 nan 8.150 nan 0.000 0.548 142 G N 0.680 109.456 108.800 -0.039 0.000 3.845 142 G HA2 0.683 4.643 3.960 -0.000 0.000 0.198 142 G HA3 0.683 4.643 3.960 -0.000 0.000 0.198 142 G C 1.037 175.919 174.900 -0.030 0.000 0.890 142 G CA 1.671 46.751 45.100 -0.033 0.000 0.885 142 G HN 3.303 nan 8.290 nan 0.000 0.407 143 G N -0.324 108.444 108.800 -0.052 0.000 2.515 143 G HA2 0.384 4.344 3.960 -0.000 0.000 0.686 143 G HA3 0.384 4.344 3.960 -0.000 0.000 0.686 143 G C -0.579 174.254 174.900 -0.112 0.000 1.274 143 G CA 0.390 45.458 45.100 -0.053 0.000 0.874 143 G HN 0.992 nan 8.290 nan 0.000 0.631 144 E N 0.382 120.510 120.200 -0.120 0.000 4.176 144 E HA 0.335 4.685 4.350 -0.000 0.000 0.222 144 E C -2.381 174.197 176.600 -0.037 0.000 1.142 144 E CA -1.202 55.032 56.400 -0.275 0.000 1.400 144 E CB 0.888 30.373 29.700 -0.358 0.000 1.206 144 E HN 0.202 nan 8.360 nan 0.000 0.413 145 P HA -0.008 nan 4.420 nan 0.000 0.262 145 P C 0.621 178.019 177.300 0.164 0.000 1.647 145 P CA 0.227 63.391 63.100 0.107 0.000 0.865 145 P CB 0.130 31.878 31.700 0.080 0.000 1.834 146 V N 0.618 120.670 119.914 0.229 0.000 4.188 146 V HA -0.179 3.941 4.120 -0.000 0.000 0.261 146 V C 1.631 177.772 176.094 0.078 0.000 0.832 146 V CA 0.564 63.029 62.300 0.277 0.000 0.828 146 V CB -0.539 31.436 31.823 0.254 0.000 1.132 146 V HN 0.195 nan 8.190 nan 0.000 0.380 147 L N -1.882 119.383 121.223 0.070 0.000 6.328 147 L HA -0.283 4.057 4.340 -0.000 0.000 0.053 147 L C 0.190 177.047 176.870 -0.021 0.000 2.032 147 L CA 2.036 56.895 54.840 0.032 0.000 1.701 147 L CB -1.106 40.965 42.059 0.020 0.000 2.706 147 L HN 0.906 nan 8.230 nan 0.000 1.012 148 L N -2.408 118.796 121.223 -0.032 0.000 0.586 148 L HA -0.044 4.296 4.340 -0.000 0.000 0.356 148 L C -0.248 176.629 176.870 0.011 0.000 0.937 148 L CA 0.165 54.964 54.840 -0.069 0.000 1.223 148 L CB -0.641 41.256 42.059 -0.270 0.000 0.018 148 L HN 0.810 nan 8.230 nan 0.000 0.091 149 E N -0.346 119.872 120.200 0.029 0.000 7.502 149 E HA 0.371 4.721 4.350 -0.000 0.000 0.206 149 E C -0.597 176.038 176.600 0.058 0.000 0.883 149 E CA 1.038 57.483 56.400 0.075 0.000 1.672 149 E CB -0.770 28.994 29.700 0.107 0.000 0.895 149 E HN 1.688 nan 8.360 nan 0.000 0.263 150 A N 0.000 122.856 122.820 0.061 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.067 52.037 0.050 0.000 0.836 150 A CB 0.000 19.021 19.000 0.036 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486