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 3kir_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 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N -1.462 119.760 121.223 -0.001 0.000 2.293 6 L HA 0.778 5.118 4.340 -0.000 0.000 0.264 6 L C 0.888 177.757 176.870 -0.001 0.000 1.029 6 L CA -0.908 53.932 54.840 -0.001 0.000 0.897 6 L CB 1.281 43.339 42.059 -0.001 0.000 1.497 6 L HN 0.180 nan 8.230 nan 0.000 0.495 7 R N -0.172 120.327 120.500 -0.001 0.000 2.072 7 R HA 0.236 4.576 4.340 -0.000 0.000 0.214 7 R C -1.654 174.646 176.300 -0.001 0.000 1.168 7 R CA 0.307 56.406 56.100 -0.001 0.000 1.020 7 R CB -1.666 28.634 30.300 -0.001 0.000 0.914 7 R HN 0.552 nan 8.270 nan 0.000 0.449 8 P HA 0.164 nan 4.420 nan 0.000 0.249 8 P C -0.621 176.678 177.300 -0.002 0.000 1.737 8 P CA 0.638 63.738 63.100 -0.001 0.000 1.128 8 P CB 0.194 31.893 31.700 -0.001 0.000 1.942 9 N N 2.197 120.896 118.700 -0.002 0.000 2.439 9 N HA 0.004 4.744 4.740 -0.000 0.000 0.318 9 N C -1.429 174.080 175.510 -0.002 0.000 0.676 9 N CA 0.019 53.068 53.050 -0.002 0.000 0.624 9 N CB -0.829 37.657 38.487 -0.001 0.000 2.376 9 N HN -0.001 nan 8.380 nan 0.000 1.245 10 P HA 0.043 nan 4.420 nan 0.000 0.229 10 P C 0.531 177.830 177.300 -0.002 0.000 1.147 10 P CA 0.782 63.881 63.100 -0.001 0.000 0.766 10 P CB -0.838 30.861 31.700 -0.001 0.000 0.775 11 G N 1.081 109.880 108.800 -0.002 0.000 2.168 11 G HA2 0.102 4.062 3.960 -0.000 0.000 0.240 11 G HA3 0.102 4.062 3.960 -0.000 0.000 0.240 11 G C 0.439 175.338 174.900 -0.002 0.000 1.080 11 G CA 0.139 45.237 45.100 -0.002 0.000 0.877 11 G HN 0.522 nan 8.290 nan 0.000 0.446 12 A N 2.722 125.541 122.820 -0.002 0.000 2.587 12 A HA 0.234 4.554 4.320 -0.000 0.000 0.235 12 A C 1.068 178.651 177.584 -0.002 0.000 1.044 12 A CA 0.521 52.557 52.037 -0.002 0.000 0.754 12 A CB -0.075 18.924 19.000 -0.002 0.000 0.968 12 A HN 1.090 nan 8.150 nan 0.000 0.509 13 N N 1.496 120.195 118.700 -0.002 0.000 2.408 13 N HA 0.199 4.939 4.740 -0.000 0.000 0.260 13 N C 0.631 176.140 175.510 -0.002 0.000 1.242 13 N CA -0.240 52.809 53.050 -0.002 0.000 0.959 13 N CB 0.641 39.127 38.487 -0.002 0.000 1.201 13 N HN 0.659 nan 8.380 nan 0.000 0.511 14 K N -0.286 120.113 120.400 -0.002 0.000 2.732 14 K HA -0.300 4.020 4.320 -0.000 0.000 0.194 14 K C -0.038 176.560 176.600 -0.003 0.000 0.789 14 K CA 2.060 58.345 56.287 -0.003 0.000 0.981 14 K CB -0.492 32.007 32.500 -0.002 0.000 1.397 14 K HN 0.661 nan 8.250 nan 0.000 0.591 15 R N 0.642 121.140 120.500 -0.002 0.000 2.312 15 R HA 0.158 4.498 4.340 -0.000 0.000 0.310 15 R C 0.582 176.881 176.300 -0.003 0.000 1.064 15 R CA -0.357 55.741 56.100 -0.003 0.000 0.983 15 R CB 1.263 31.562 30.300 -0.002 0.000 1.139 15 R HN 0.280 nan 8.270 nan 0.000 0.536 16 R N 1.134 121.632 120.500 -0.003 0.000 2.225 16 R HA 0.138 4.478 4.340 -0.000 0.000 0.194 16 R C 0.944 177.242 176.300 -0.004 0.000 0.949 16 R CA 0.118 56.216 56.100 -0.003 0.000 1.088 16 R CB -0.164 30.134 30.300 -0.004 0.000 1.106 16 R HN 0.338 nan 8.270 nan 0.000 0.566 17 K N 0.734 121.131 120.400 -0.005 0.000 2.817 17 K HA -0.307 4.013 4.320 -0.000 0.000 0.241 17 K C 0.625 177.222 176.600 -0.006 0.000 0.931 17 K CA 0.734 57.017 56.287 -0.006 0.000 0.696 17 K CB -0.393 32.104 32.500 -0.006 0.000 1.235 17 K HN 0.222 nan 8.250 nan 0.000 0.483 18 R N 0.364 120.861 120.500 -0.006 0.000 2.228 18 R HA -0.174 4.166 4.340 -0.000 0.000 0.264 18 R C 0.840 177.136 176.300 -0.007 0.000 1.179 18 R CA 1.635 57.732 56.100 -0.005 0.000 0.998 18 R CB -1.188 29.109 30.300 -0.005 0.000 0.885 18 R HN 0.443 nan 8.270 nan 0.000 0.466 19 V N 0.214 120.122 119.914 -0.009 0.000 2.655 19 V HA 0.045 4.165 4.120 -0.000 0.000 0.273 19 V C 1.034 177.120 176.094 -0.012 0.000 0.957 19 V CA 0.226 62.520 62.300 -0.011 0.000 1.167 19 V CB -0.860 30.955 31.823 -0.014 0.000 0.923 19 V HN 0.214 nan 8.190 nan 0.000 0.462 20 G N 4.323 113.117 108.800 -0.011 0.000 2.653 20 G HA2 0.333 4.293 3.960 -0.000 0.000 0.265 20 G HA3 0.333 4.293 3.960 -0.000 0.000 0.265 20 G C -0.005 174.885 174.900 -0.016 0.000 1.237 20 G CA -0.921 44.173 45.100 -0.011 0.000 0.946 20 G HN 0.919 nan 8.290 nan 0.000 0.522 21 R N 0.108 120.598 120.500 -0.018 0.000 2.198 21 R HA 0.401 4.741 4.340 -0.000 0.000 0.339 21 R C -0.200 176.086 176.300 -0.023 0.000 1.020 21 R CA -0.259 55.826 56.100 -0.026 0.000 0.864 21 R CB 0.551 30.831 30.300 -0.034 0.000 1.105 21 R HN 0.514 nan 8.270 nan 0.000 0.463 22 G N 5.130 113.917 108.800 -0.022 0.000 2.468 22 G HA2 0.415 4.375 3.960 -0.000 0.000 0.315 22 G HA3 0.415 4.375 3.960 -0.000 0.000 0.315 22 G C -2.557 172.332 174.900 -0.018 0.000 1.203 22 G CA -1.156 43.934 45.100 -0.017 0.000 0.962 22 G HN 0.448 nan 8.290 nan 0.000 0.476 23 P HA 0.466 nan 4.420 nan 0.000 0.253 23 P C -0.030 177.267 177.300 -0.005 0.000 1.667 23 P CA -0.214 62.877 63.100 -0.015 0.000 1.118 23 P CB 1.356 33.041 31.700 -0.024 0.000 1.595 24 G N 1.134 109.934 108.800 0.000 0.000 1.985 24 G HA2 0.488 4.448 3.960 -0.000 0.000 0.303 24 G HA3 0.488 4.448 3.960 -0.000 0.000 0.303 24 G C -1.079 173.826 174.900 0.009 0.000 1.730 24 G CA -0.329 44.773 45.100 0.004 0.000 1.057 24 G HN 0.572 nan 8.290 nan 0.000 0.515 25 S N -0.257 115.452 115.700 0.015 0.000 2.843 25 S HA 0.428 4.898 4.470 -0.000 0.000 0.275 25 S C 1.205 175.828 174.600 0.037 0.000 0.814 25 S CA 0.325 58.539 58.200 0.024 0.000 0.912 25 S CB 0.201 63.417 63.200 0.026 0.000 1.150 25 S HN 2.026 nan 8.310 nan 0.000 0.502 26 G N 0.953 109.775 108.800 0.037 0.000 2.547 26 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.221 26 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.221 26 G C 0.575 175.514 174.900 0.065 0.000 1.140 26 G CA 1.548 46.668 45.100 0.034 0.000 0.760 26 G HN 1.144 nan 8.290 nan 0.000 0.583 27 H N -1.170 117.895 119.070 -0.007 0.000 2.539 27 H HA 0.505 5.061 4.556 -0.000 0.000 0.332 27 H C 0.689 176.010 175.328 -0.012 0.000 1.031 27 H CA -0.209 55.834 56.048 -0.008 0.000 1.206 27 H CB 1.081 30.839 29.762 -0.007 0.000 1.446 27 H HN 0.363 nan 8.280 nan 0.000 0.496 28 G N 3.997 113.012 108.800 0.358 0.000 2.039 28 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.207 28 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.207 28 G C -1.178 173.767 174.900 0.076 0.000 1.133 28 G CA -0.739 44.442 45.100 0.135 0.000 1.296 28 G HN 0.456 nan 8.290 nan 0.000 0.459 29 K N 2.571 122.986 120.400 0.026 0.000 2.432 29 K HA 0.643 4.963 4.320 -0.000 0.000 0.226 29 K C 0.427 177.031 176.600 0.006 0.000 1.057 29 K CA 0.092 56.377 56.287 -0.003 0.000 1.034 29 K CB 1.055 33.532 32.500 -0.039 0.000 1.561 29 K HN 0.566 nan 8.250 nan 0.000 0.492 30 T N -0.369 114.194 114.554 0.016 0.000 3.225 30 T HA 0.269 4.619 4.350 -0.000 0.000 0.347 30 T C 1.760 176.465 174.700 0.008 0.000 1.254 30 T CA -0.166 61.941 62.100 0.013 0.000 0.950 30 T CB 0.184 69.060 68.868 0.012 0.000 1.873 30 T HN 0.410 nan 8.240 nan 0.000 0.563 31 A N 1.265 124.089 122.820 0.007 0.000 1.818 31 A HA -0.357 3.963 4.320 -0.000 0.000 0.310 31 A C 2.263 179.852 177.584 0.009 0.000 3.572 31 A CA 4.093 56.134 52.037 0.007 0.000 0.984 31 A CB -2.412 16.591 19.000 0.005 0.000 0.719 31 A HN 1.009 nan 8.150 nan 0.000 0.500 32 T N -3.323 111.239 114.554 0.012 0.000 2.962 32 T HA 0.214 4.564 4.350 -0.000 0.000 0.270 32 T C 0.812 175.525 174.700 0.021 0.000 1.088 32 T CA 1.309 63.420 62.100 0.019 0.000 1.127 32 T CB -0.179 68.704 68.868 0.026 0.000 0.883 32 T HN 1.353 nan 8.240 nan 0.000 0.493 33 R N 0.582 121.087 120.500 0.010 0.000 1.317 33 R HA -0.002 4.338 4.340 -0.000 0.000 0.418 33 R C 0.304 176.591 176.300 -0.021 0.000 1.296 33 R CA 0.541 56.640 56.100 -0.003 0.000 0.915 33 R CB -1.697 28.607 30.300 0.007 0.000 2.946 33 R HN 0.710 nan 8.270 nan 0.000 0.503 34 G N 4.817 113.572 108.800 -0.077 0.000 2.844 34 G HA2 0.073 4.033 3.960 -0.000 0.000 0.338 34 G HA3 0.073 4.033 3.960 -0.000 0.000 0.338 34 G C -0.183 174.556 174.900 -0.268 0.000 0.196 34 G CA 1.492 46.469 45.100 -0.205 0.000 1.215 34 G HN 1.116 nan 8.290 nan 0.000 0.383 35 H N -0.230 118.846 119.070 0.010 0.000 3.144 35 H HA -0.105 4.451 4.556 -0.000 0.000 0.174 35 H C 0.733 176.065 175.328 0.007 0.000 1.077 35 H CA 0.186 56.239 56.048 0.008 0.000 1.255 35 H CB -0.914 28.853 29.762 0.008 0.000 1.848 35 H HN 1.111 nan 8.280 nan 0.000 0.318 36 K N -1.647 118.844 120.400 0.152 0.000 1.814 36 K HA 0.037 4.357 4.320 -0.000 0.000 0.820 36 K C 0.720 177.352 176.600 0.053 0.000 2.437 36 K CA 1.169 57.501 56.287 0.074 0.000 1.524 36 K CB -1.541 31.000 32.500 0.069 0.000 2.773 36 K HN 1.615 nan 8.250 nan 0.000 0.164 37 G N -0.058 108.761 108.800 0.032 0.000 2.559 37 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.202 37 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.202 37 G C 0.288 175.197 174.900 0.015 0.000 0.992 37 G CA 0.644 45.759 45.100 0.024 0.000 0.764 37 G HN 0.710 nan 8.290 nan 0.000 0.525 38 Q N -0.957 118.851 119.800 0.013 0.000 2.345 38 Q HA 0.754 5.094 4.340 -0.000 0.000 0.176 38 Q C 0.041 176.044 176.000 0.005 0.000 0.723 38 Q CA -0.158 55.649 55.803 0.007 0.000 0.743 38 Q CB 0.929 29.670 28.738 0.004 0.000 1.260 38 Q HN 0.028 nan 8.270 nan 0.000 0.535 39 K N -0.619 119.783 120.400 0.003 0.000 2.880 39 K HA 0.095 4.415 4.320 -0.000 0.000 0.302 39 K C -1.429 175.170 176.600 -0.002 0.000 1.135 39 K CA 0.503 56.791 56.287 0.001 0.000 0.917 39 K CB 1.444 33.943 32.500 -0.001 0.000 1.387 39 K HN 0.477 nan 8.250 nan 0.000 0.380 40 S N 1.416 117.114 115.700 -0.003 0.000 3.928 40 S HA -0.104 4.366 4.470 -0.000 0.000 0.310 40 S C -1.086 173.513 174.600 -0.003 0.000 1.116 40 S CA 0.772 58.968 58.200 -0.007 0.000 0.864 40 S CB -0.507 62.686 63.200 -0.012 0.000 0.888 40 S HN 0.439 nan 8.310 nan 0.000 0.535 41 R N 0.931 121.433 120.500 0.004 0.000 2.734 41 R HA 0.484 4.824 4.340 -0.000 0.000 0.268 41 R C 0.347 176.654 176.300 0.012 0.000 1.785 41 R CA 0.238 56.345 56.100 0.012 0.000 1.461 41 R CB 0.543 30.855 30.300 0.019 0.000 1.308 41 R HN 0.376 nan 8.270 nan 0.000 0.586 42 S N -1.815 113.890 115.700 0.009 0.000 2.961 42 S HA 0.146 4.616 4.470 -0.000 0.000 0.253 42 S C 1.108 175.712 174.600 0.007 0.000 1.029 42 S CA 0.316 58.520 58.200 0.007 0.000 1.087 42 S CB 0.949 64.150 63.200 0.003 0.000 0.932 42 S HN 0.458 nan 8.310 nan 0.000 0.418 43 G N 0.496 109.298 108.800 0.005 0.000 3.531 43 G HA2 0.577 4.537 3.960 -0.000 0.000 0.212 43 G HA3 0.577 4.537 3.960 -0.000 0.000 0.212 43 G C 0.372 175.275 174.900 0.006 0.000 1.146 43 G CA 0.330 45.433 45.100 0.005 0.000 0.916 43 G HN 1.349 nan 8.290 nan 0.000 0.637 44 G N -0.382 108.420 108.800 0.005 0.000 2.379 44 G HA2 0.200 4.160 3.960 -0.000 0.000 0.609 44 G HA3 0.200 4.160 3.960 -0.000 0.000 0.609 44 G C -0.672 174.227 174.900 -0.002 0.000 1.484 44 G CA -0.479 44.624 45.100 0.006 0.000 0.921 44 G HN 0.396 nan 8.290 nan 0.000 0.658 45 L N 0.124 121.347 121.223 0.000 0.000 2.977 45 L HA 0.641 4.981 4.340 -0.000 0.000 0.175 45 L C 2.089 178.953 176.870 -0.010 0.000 1.360 45 L CA -0.152 54.683 54.840 -0.008 0.000 1.392 45 L CB 0.587 42.645 42.059 -0.003 0.000 2.342 45 L HN 0.755 nan 8.230 nan 0.000 0.524 46 K N -1.660 118.733 120.400 -0.012 0.000 2.365 46 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 46 K C 0.282 176.938 176.600 0.093 0.000 1.079 46 K CA 0.431 56.708 56.287 -0.018 0.000 0.979 46 K CB 0.519 32.941 32.500 -0.129 0.000 0.929 46 K HN 0.558 nan 8.250 nan 0.000 0.523 47 D N -1.947 118.510 120.400 0.096 0.000 2.168 47 D HA 0.021 4.661 4.640 -0.000 0.000 0.062 47 D C -1.520 174.821 176.300 0.070 0.000 1.427 47 D CA 0.080 54.154 54.000 0.124 0.000 1.116 47 D CB -0.243 40.691 40.800 0.224 0.000 2.819 47 D HN -0.007 nan 8.370 nan 0.000 0.199 48 P HA 0.213 nan 4.420 nan 0.000 0.210 48 P C 0.736 178.080 177.300 0.073 0.000 1.173 48 P CA 0.544 63.693 63.100 0.083 0.000 0.898 48 P CB 1.263 32.992 31.700 0.048 0.000 0.758 49 R N -0.204 120.315 120.500 0.033 0.000 3.788 49 R HA -0.294 4.046 4.340 -0.000 0.000 0.437 49 R C 2.291 178.586 176.300 -0.008 0.000 0.259 49 R CA 2.866 58.968 56.100 0.004 0.000 1.341 49 R CB -1.737 28.556 30.300 -0.011 0.000 0.893 49 R HN 0.370 nan 8.270 nan 0.000 0.578 50 R N 0.489 120.957 120.500 -0.055 0.000 2.066 50 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 50 R C 1.107 177.387 176.300 -0.034 0.000 1.122 50 R CA 0.742 56.778 56.100 -0.106 0.000 0.974 50 R CB -0.381 29.763 30.300 -0.260 0.000 0.871 50 R HN 0.081 nan 8.270 nan 0.000 0.435 51 F N 2.343 122.291 119.950 -0.004 0.000 2.527 51 F HA 0.088 4.615 4.527 -0.000 0.000 0.316 51 F C 0.702 176.499 175.800 -0.004 0.000 1.258 51 F CA 0.141 58.139 58.000 -0.004 0.000 1.314 51 F CB 0.093 39.091 39.000 -0.004 0.000 1.200 51 F HN 0.128 nan 8.300 nan 0.000 0.577 52 E N -0.424 119.959 120.200 0.305 0.000 8.683 52 E HA -0.061 4.289 4.350 -0.000 0.000 0.467 52 E C 0.560 177.201 176.600 0.067 0.000 1.143 52 E CA 1.281 57.743 56.400 0.105 0.000 1.985 52 E CB -1.267 28.458 29.700 0.042 0.000 1.008 52 E HN 0.917 nan 8.360 nan 0.000 0.308 53 G N -0.467 108.349 108.800 0.027 0.000 3.465 53 G HA2 0.254 4.213 3.960 -0.000 0.000 0.196 53 G HA3 0.254 4.213 3.960 -0.000 0.000 0.196 53 G C 0.923 175.825 174.900 0.003 0.000 1.170 53 G CA 0.791 45.900 45.100 0.016 0.000 0.887 53 G HN 1.793 nan 8.290 nan 0.000 0.444 54 G N 0.120 108.926 108.800 0.010 0.000 2.163 54 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.213 54 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.213 54 G C 0.566 175.474 174.900 0.014 0.000 0.991 54 G CA 1.366 46.464 45.100 -0.004 0.000 0.653 54 G HN 0.932 nan 8.290 nan 0.000 0.518 55 R N 0.140 120.655 120.500 0.025 0.000 2.271 55 R HA 0.600 4.940 4.340 -0.000 0.000 0.175 55 R C 0.485 176.808 176.300 0.038 0.000 1.055 55 R CA 0.436 56.551 56.100 0.026 0.000 1.336 55 R CB -0.104 30.209 30.300 0.022 0.000 1.733 55 R HN 0.164 nan 8.270 nan 0.000 0.565 56 S N 0.783 116.503 115.700 0.033 0.000 2.489 56 S HA 0.111 4.581 4.470 -0.000 0.000 0.237 56 S C 0.236 174.858 174.600 0.036 0.000 1.220 56 S CA 0.152 58.373 58.200 0.035 0.000 1.231 56 S CB 0.052 63.266 63.200 0.023 0.000 0.900 56 S HN 0.824 nan 8.310 nan 0.000 0.492 57 T N -0.128 114.458 114.554 0.053 0.000 13.374 57 T HA -0.352 3.998 4.350 -0.000 0.000 0.418 57 T C 0.634 175.348 174.700 0.024 0.000 1.442 57 T CA 2.063 64.191 62.100 0.046 0.000 2.353 57 T CB -1.456 67.430 68.868 0.030 0.000 2.797 57 T HN 0.558 nan 8.240 nan 0.000 0.579 58 T N 0.560 115.121 114.554 0.011 0.000 5.087 58 T HA 0.280 4.630 4.350 -0.000 0.000 0.147 58 T C -0.124 174.573 174.700 -0.005 0.000 0.560 58 T CA 0.293 62.395 62.100 0.004 0.000 0.606 58 T CB -0.844 68.025 68.868 0.002 0.000 0.800 58 T HN 0.866 nan 8.240 nan 0.000 0.321 59 L N 0.594 121.815 121.223 -0.003 0.000 3.066 59 L HA 0.526 4.866 4.340 -0.000 0.000 0.265 59 L C 1.577 178.445 176.870 -0.004 0.000 1.232 59 L CA -0.210 54.623 54.840 -0.011 0.000 1.031 59 L CB -0.132 41.918 42.059 -0.015 0.000 1.379 59 L HN 0.332 nan 8.230 nan 0.000 0.563 60 M N -0.100 119.500 119.600 -0.000 0.000 2.287 60 M HA 0.072 4.552 4.480 -0.000 0.000 0.266 60 M C 0.480 176.780 176.300 -0.001 0.000 1.079 60 M CA 0.384 55.685 55.300 0.002 0.000 1.146 60 M CB -0.122 32.480 32.600 0.004 0.000 1.374 60 M HN 0.308 nan 8.290 nan 0.000 0.435 61 R N 2.759 123.257 120.500 -0.003 0.000 2.585 61 R HA 0.274 4.614 4.340 -0.000 0.000 0.275 61 R C -0.203 176.094 176.300 -0.005 0.000 1.018 61 R CA 0.070 56.168 56.100 -0.004 0.000 1.072 61 R CB -0.905 29.392 30.300 -0.005 0.000 0.953 61 R HN 0.362 nan 8.270 nan 0.000 0.419 62 L N 0.013 121.233 121.223 -0.004 0.000 2.365 62 L HA 0.748 5.088 4.340 -0.000 0.000 0.267 62 L C -1.661 175.206 176.870 -0.005 0.000 1.033 62 L CA -2.133 52.704 54.840 -0.005 0.000 0.802 62 L CB 1.189 43.246 42.059 -0.003 0.000 1.267 62 L HN 0.559 nan 8.230 nan 0.000 0.457 63 P HA 0.159 nan 4.420 nan 0.000 0.226 63 P C -0.315 176.982 177.300 -0.004 0.000 1.832 63 P CA -0.388 62.708 63.100 -0.006 0.000 1.092 63 P CB 0.814 32.510 31.700 -0.008 0.000 1.873 64 K N 2.678 123.076 120.400 -0.003 0.000 2.525 64 K HA -0.059 4.261 4.320 -0.000 0.000 0.192 64 K C 0.876 177.475 176.600 -0.002 0.000 1.029 64 K CA 0.085 56.371 56.287 -0.002 0.000 1.029 64 K CB 0.044 32.543 32.500 -0.002 0.000 0.814 64 K HN 0.204 nan 8.250 nan 0.000 0.503 65 R N 1.433 121.931 120.500 -0.004 0.000 4.624 65 R HA 0.052 4.392 4.340 -0.000 0.000 0.214 65 R C 0.223 176.521 176.300 -0.004 0.000 2.026 65 R CA -0.045 56.053 56.100 -0.004 0.000 1.676 65 R CB -0.712 29.585 30.300 -0.005 0.000 1.291 65 R HN 0.216 nan 8.270 nan 0.000 0.739 66 G N 0.752 109.551 108.800 -0.003 0.000 2.716 66 G HA2 0.098 4.058 3.960 -0.000 0.000 0.251 66 G HA3 0.098 4.058 3.960 -0.000 0.000 0.251 66 G C 0.011 174.910 174.900 -0.002 0.000 1.224 66 G CA -0.193 44.906 45.100 -0.002 0.000 0.891 66 G HN 0.648 nan 8.290 nan 0.000 0.561 67 M N -0.959 118.639 119.600 -0.002 0.000 3.900 67 M HA -0.163 4.317 4.480 -0.000 0.000 0.160 67 M C 0.363 176.660 176.300 -0.004 0.000 1.503 67 M CA 0.478 55.777 55.300 -0.002 0.000 1.051 67 M CB -1.088 31.512 32.600 -0.001 0.000 1.334 67 M HN 0.680 nan 8.290 nan 0.000 0.338 68 Q N 1.712 121.509 119.800 -0.005 0.000 2.171 68 Q HA 0.561 4.901 4.340 -0.000 0.000 0.218 68 Q C 0.615 176.610 176.000 -0.008 0.000 0.822 68 Q CA 0.104 55.903 55.803 -0.007 0.000 0.987 68 Q CB 1.506 30.239 28.738 -0.008 0.000 1.144 68 Q HN 1.106 nan 8.270 nan 0.000 0.494 69 G N 1.302 110.098 108.800 -0.007 0.000 3.226 69 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.685 69 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.685 69 G C -0.970 173.925 174.900 -0.007 0.000 1.207 69 G CA -0.857 44.238 45.100 -0.008 0.000 0.877 69 G HN 0.038 nan 8.290 nan 0.000 0.585 70 Q N 0.007 119.803 119.800 -0.007 0.000 2.226 70 Q HA 0.694 5.034 4.340 -0.000 0.000 0.171 70 Q C 1.769 177.765 176.000 -0.008 0.000 1.077 70 Q CA 0.538 56.337 55.803 -0.007 0.000 1.135 70 Q CB 0.966 29.700 28.738 -0.006 0.000 1.413 70 Q HN 1.261 nan 8.270 nan 0.000 0.589 71 V N -0.087 119.823 119.914 -0.007 0.000 2.500 71 V HA 0.049 4.169 4.120 -0.000 0.000 0.243 71 V C -1.180 174.908 176.094 -0.010 0.000 1.039 71 V CA 0.638 62.933 62.300 -0.008 0.000 1.053 71 V CB -1.015 30.804 31.823 -0.007 0.000 0.695 71 V HN 0.769 nan 8.190 nan 0.000 0.463 72 P HA 0.248 nan 4.420 nan 0.000 0.228 72 P C 0.537 177.828 177.300 -0.014 0.000 1.151 72 P CA 1.363 64.456 63.100 -0.012 0.000 0.770 72 P CB -0.327 31.366 31.700 -0.011 0.000 0.786 73 G N -0.045 108.746 108.800 -0.014 0.000 2.409 73 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.421 73 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.421 73 G C -0.993 173.896 174.900 -0.018 0.000 1.259 73 G CA -0.528 44.562 45.100 -0.017 0.000 1.011 73 G HN 0.360 nan 8.290 nan 0.000 0.497 74 E N -0.830 119.357 120.200 -0.021 0.000 2.408 74 E HA 0.470 4.820 4.350 -0.000 0.000 0.259 74 E C -0.355 176.229 176.600 -0.026 0.000 1.110 74 E CA -0.498 55.888 56.400 -0.023 0.000 0.929 74 E CB 0.943 30.628 29.700 -0.026 0.000 0.971 74 E HN 0.406 nan 8.360 nan 0.000 0.438 75 I N 1.838 122.393 120.570 -0.025 0.000 2.342 75 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 75 I C 0.153 176.247 176.117 -0.038 0.000 1.010 75 I CA -0.512 60.772 61.300 -0.026 0.000 1.308 75 I CB 1.026 39.016 38.000 -0.017 0.000 1.400 75 I HN 0.458 nan 8.210 nan 0.000 0.488 76 K N 7.441 127.814 120.400 -0.045 0.000 2.315 76 K HA 0.138 4.458 4.320 -0.000 0.000 0.281 76 K C -0.296 176.267 176.600 -0.061 0.000 1.086 76 K CA 0.238 56.485 56.287 -0.067 0.000 1.042 76 K CB -0.091 32.370 32.500 -0.065 0.000 0.949 76 K HN 0.638 nan 8.250 nan 0.000 0.450 77 R N 3.527 123.984 120.500 -0.073 0.000 2.698 77 R HA 0.535 4.875 4.340 -0.000 0.000 0.275 77 R C -2.578 173.672 176.300 -0.083 0.000 1.001 77 R CA -1.707 54.361 56.100 -0.053 0.000 0.896 77 R CB 0.784 31.072 30.300 -0.020 0.000 1.218 77 R HN 0.268 nan 8.270 nan 0.000 0.462 78 P HA 0.051 nan 4.420 nan 0.000 0.262 78 P C -1.153 176.038 177.300 -0.181 0.000 1.199 78 P CA -0.053 63.005 63.100 -0.069 0.000 0.763 78 P CB 0.503 32.173 31.700 -0.049 0.000 0.790 79 R N 2.471 122.882 120.500 -0.148 0.000 2.474 79 R HA 0.567 4.907 4.340 -0.000 0.000 0.295 79 R C -0.802 175.329 176.300 -0.280 0.000 0.980 79 R CA -0.868 55.141 56.100 -0.152 0.000 0.934 79 R CB 0.651 30.920 30.300 -0.052 0.000 1.101 79 R HN 0.276 nan 8.270 nan 0.000 0.469 80 Y N 0.928 121.240 120.300 0.021 0.000 2.341 80 Y HA 0.201 4.751 4.550 -0.000 0.000 0.337 80 Y C 0.046 175.943 175.900 -0.003 0.000 1.014 80 Y CA -0.709 57.385 58.100 -0.010 0.000 1.111 80 Y CB 2.053 40.504 38.460 -0.016 0.000 1.194 80 Y HN 0.591 nan 8.280 nan 0.000 0.462 81 Q N 2.424 122.301 119.800 0.128 0.000 2.372 81 Q HA 0.546 4.886 4.340 -0.000 0.000 0.259 81 Q C -0.272 175.772 176.000 0.074 0.000 0.993 81 Q CA -0.499 55.352 55.803 0.079 0.000 0.854 81 Q CB 1.161 29.928 28.738 0.048 0.000 1.231 81 Q HN 0.864 nan 8.270 nan 0.000 0.462 82 G N 1.888 110.724 108.800 0.059 0.000 2.415 82 G HA2 0.494 4.454 3.960 -0.000 0.000 0.269 82 G HA3 0.494 4.454 3.960 -0.000 0.000 0.269 82 G C -1.306 173.612 174.900 0.030 0.000 1.209 82 G CA -0.374 44.747 45.100 0.035 0.000 0.835 82 G HN 0.664 nan 8.290 nan 0.000 0.534 83 V N 2.877 122.804 119.914 0.022 0.000 2.612 83 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 83 V C -0.315 175.797 176.094 0.029 0.000 1.059 83 V CA -1.148 61.171 62.300 0.032 0.000 0.886 83 V CB 1.217 33.067 31.823 0.045 0.000 1.007 83 V HN 0.858 nan 8.190 nan 0.000 0.426 84 N N 5.473 124.193 118.700 0.033 0.000 2.518 84 N HA 0.260 5.000 4.740 -0.000 0.000 0.266 84 N C 1.328 176.858 175.510 0.033 0.000 1.196 84 N CA -0.082 52.987 53.050 0.031 0.000 0.947 84 N CB 1.406 39.909 38.487 0.028 0.000 1.098 84 N HN 0.795 nan 8.380 nan 0.000 0.450 85 L N 0.862 122.101 121.223 0.027 0.000 2.450 85 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 85 L C 2.159 179.032 176.870 0.005 0.000 1.149 85 L CA 1.065 55.912 54.840 0.012 0.000 0.816 85 L CB -0.452 41.615 42.059 0.013 0.000 0.932 85 L HN 0.581 nan 8.230 nan 0.000 0.449 86 K N 0.765 121.176 120.400 0.018 0.000 2.147 86 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 86 K C 1.442 178.061 176.600 0.033 0.000 1.049 86 K CA 1.761 58.060 56.287 0.019 0.000 0.936 86 K CB 0.018 32.531 32.500 0.022 0.000 0.722 86 K HN 0.434 nan 8.250 nan 0.000 0.446 87 D N 0.355 120.786 120.400 0.051 0.000 2.213 87 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 87 D C 1.880 178.262 176.300 0.138 0.000 0.961 87 D CA 0.573 54.628 54.000 0.093 0.000 0.853 87 D CB 0.127 40.988 40.800 0.101 0.000 0.967 87 D HN 0.114 nan 8.370 nan 0.000 0.496 88 L N 1.598 122.853 121.223 0.053 0.000 2.083 88 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 88 L C 2.462 179.175 176.870 -0.262 0.000 1.083 88 L CA 0.967 55.717 54.840 -0.150 0.000 0.752 88 L CB -1.028 40.903 42.059 -0.213 0.000 0.899 88 L HN -0.063 nan 8.230 nan 0.000 0.433 89 A N -0.594 122.166 122.820 -0.100 0.000 2.214 89 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 89 A C 2.461 180.034 177.584 -0.018 0.000 1.167 89 A CA 1.842 53.837 52.037 -0.070 0.000 0.670 89 A CB -0.733 18.255 19.000 -0.021 0.000 0.797 89 A HN 0.456 nan 8.150 nan 0.000 0.477 90 R N -0.287 120.261 120.500 0.080 0.000 2.078 90 R HA -0.065 4.275 4.340 -0.000 0.000 0.224 90 R C 0.546 176.990 176.300 0.240 0.000 1.149 90 R CA 1.426 57.651 56.100 0.209 0.000 0.916 90 R CB -0.521 29.997 30.300 0.363 0.000 0.821 90 R HN 0.511 nan 8.270 nan 0.000 0.434 91 F N 1.100 121.056 119.950 0.009 0.000 2.389 91 F HA 0.452 4.979 4.527 -0.000 0.000 0.337 91 F C -0.402 175.403 175.800 0.009 0.000 1.112 91 F CA -1.637 56.368 58.000 0.008 0.000 1.192 91 F CB 0.373 39.378 39.000 0.008 0.000 1.185 91 F HN 0.113 nan 8.300 nan 0.000 0.552 92 E N 1.057 121.304 120.200 0.079 0.000 2.199 92 E HA 0.620 4.970 4.350 -0.000 0.000 0.269 92 E C 0.099 176.716 176.600 0.029 0.000 0.899 92 E CA -0.335 56.060 56.400 -0.009 0.000 0.772 92 E CB 1.518 31.220 29.700 0.003 0.000 1.155 92 E HN 1.085 nan 8.360 nan 0.000 0.408 93 G N 3.578 112.374 108.800 -0.005 0.000 2.181 93 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.098 93 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.098 93 G C -1.130 173.777 174.900 0.011 0.000 1.237 93 G CA -0.377 44.736 45.100 0.020 0.000 1.238 93 G HN 0.564 nan 8.290 nan 0.000 0.468 94 E N 0.553 120.778 120.200 0.042 0.000 2.114 94 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 94 E C -0.041 176.606 176.600 0.078 0.000 0.896 94 E CA -0.725 55.698 56.400 0.039 0.000 0.750 94 E CB 1.406 31.127 29.700 0.036 0.000 1.121 94 E HN 1.009 nan 8.360 nan 0.000 0.413 95 V N 2.364 122.313 119.914 0.059 0.000 2.432 95 V HA 0.659 4.779 4.120 -0.000 0.000 0.275 95 V C -0.176 175.977 176.094 0.099 0.000 1.043 95 V CA -0.184 62.194 62.300 0.131 0.000 0.925 95 V CB 0.914 32.761 31.823 0.041 0.000 0.985 95 V HN 0.672 nan 8.190 nan 0.000 0.466 96 T N 2.674 117.294 114.554 0.110 0.000 2.900 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 96 T C -3.176 171.553 174.700 0.049 0.000 1.044 96 T CA -2.316 59.816 62.100 0.053 0.000 0.995 96 T CB 1.889 70.777 68.868 0.034 0.000 1.072 96 T HN 0.537 nan 8.240 nan 0.000 0.473 97 P HA 0.257 nan 4.420 nan 0.000 0.263 97 P C 0.198 177.520 177.300 0.036 0.000 1.247 97 P CA 0.485 63.605 63.100 0.033 0.000 0.876 97 P CB -0.016 31.705 31.700 0.035 0.000 0.928 98 E N 1.508 121.729 120.200 0.034 0.000 3.225 98 E HA -0.121 4.229 4.350 -0.000 0.000 0.341 98 E C 0.275 176.882 176.600 0.012 0.000 0.468 98 E CA -0.028 56.386 56.400 0.022 0.000 1.681 98 E CB -2.190 27.523 29.700 0.021 0.000 2.622 98 E HN 0.252 nan 8.360 nan 0.000 0.521 99 L N 0.768 122.004 121.223 0.022 0.000 2.341 99 L HA 0.201 4.541 4.340 -0.000 0.000 0.214 99 L C 1.315 178.163 176.870 -0.036 0.000 1.115 99 L CA 0.616 55.459 54.840 0.004 0.000 0.820 99 L CB 0.027 42.119 42.059 0.055 0.000 0.944 99 L HN 0.252 nan 8.230 nan 0.000 0.452 100 L N -0.795 120.435 121.223 0.012 0.000 2.068 100 L HA -0.087 4.253 4.340 -0.000 0.000 0.204 100 L C 2.810 179.664 176.870 -0.027 0.000 1.076 100 L CA 1.817 56.656 54.840 -0.001 0.000 0.753 100 L CB -1.740 40.362 42.059 0.072 0.000 0.910 100 L HN 0.307 nan 8.230 nan 0.000 0.439 101 V N -0.417 119.493 119.914 -0.005 0.000 2.282 101 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 101 V C 2.181 178.259 176.094 -0.028 0.000 1.057 101 V CA 1.605 63.900 62.300 -0.008 0.000 1.032 101 V CB -0.938 30.888 31.823 0.005 0.000 0.645 101 V HN 0.397 nan 8.190 nan 0.000 0.447 102 R N 0.753 121.230 120.500 -0.038 0.000 4.160 102 R HA 0.430 4.770 4.340 -0.000 0.000 0.216 102 R C 0.499 176.746 176.300 -0.088 0.000 2.009 102 R CA 0.710 56.779 56.100 -0.051 0.000 1.664 102 R CB -0.557 29.716 30.300 -0.045 0.000 1.216 102 R HN 0.830 nan 8.270 nan 0.000 0.648 103 A N -1.767 121.000 122.820 -0.089 0.000 3.371 103 A HA 0.134 4.454 4.320 -0.000 0.000 0.114 103 A C 0.831 178.363 177.584 -0.087 0.000 1.346 103 A CA -0.099 51.866 52.037 -0.120 0.000 1.555 103 A CB -0.995 17.865 19.000 -0.234 0.000 1.387 103 A HN 0.420 nan 8.150 nan 0.000 0.615 104 G N 0.536 109.275 108.800 -0.101 0.000 2.519 104 G HA2 0.396 4.356 3.960 -0.000 0.000 0.161 104 G HA3 0.396 4.356 3.960 -0.000 0.000 0.161 104 G C 0.599 175.496 174.900 -0.006 0.000 1.671 104 G CA 0.814 45.893 45.100 -0.034 0.000 1.028 104 G HN 0.726 nan 8.290 nan 0.000 0.486 105 L N -1.491 119.744 121.223 0.021 0.000 2.540 105 L HA 0.528 4.868 4.340 -0.000 0.000 0.215 105 L C 1.303 178.186 176.870 0.021 0.000 1.204 105 L CA 0.195 55.049 54.840 0.023 0.000 0.841 105 L CB -0.000 42.080 42.059 0.035 0.000 1.420 105 L HN 0.542 nan 8.230 nan 0.000 0.519 106 L N -1.489 119.748 121.223 0.024 0.000 4.993 106 L HA -0.276 4.064 4.340 -0.000 0.000 0.053 106 L C -0.241 176.642 176.870 0.021 0.000 3.697 106 L CA 1.880 56.735 54.840 0.025 0.000 1.047 106 L CB -1.104 40.971 42.059 0.028 0.000 3.289 106 L HN 0.945 nan 8.230 nan 0.000 1.066 107 K N 0.499 120.909 120.400 0.017 0.000 5.587 107 K HA -0.287 4.033 4.320 -0.000 0.000 0.436 107 K C 0.361 176.976 176.600 0.025 0.000 1.020 107 K CA 1.099 57.395 56.287 0.015 0.000 1.212 107 K CB -1.240 31.264 32.500 0.006 0.000 1.905 107 K HN 0.608 nan 8.250 nan 0.000 0.351 108 K N 0.129 120.551 120.400 0.038 0.000 3.385 108 K HA -0.259 4.061 4.320 -0.000 0.000 0.311 108 K C 1.418 178.067 176.600 0.081 0.000 1.225 108 K CA 1.926 58.251 56.287 0.063 0.000 0.975 108 K CB -1.726 30.797 32.500 0.039 0.000 1.256 108 K HN 0.902 nan 8.250 nan 0.000 0.418 109 G N -0.496 108.337 108.800 0.056 0.000 2.843 109 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.205 109 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.205 109 G C 0.064 175.028 174.900 0.106 0.000 1.160 109 G CA 0.599 45.730 45.100 0.052 0.000 0.819 109 G HN 0.345 nan 8.290 nan 0.000 0.516 110 Y N -1.583 118.659 120.300 -0.096 0.000 2.498 110 Y HA -0.268 4.282 4.550 -0.000 0.000 0.167 110 Y C 0.916 176.686 175.900 -0.217 0.000 1.693 110 Y CA -0.229 57.771 58.100 -0.167 0.000 1.425 110 Y CB -0.445 37.887 38.460 -0.214 0.000 2.070 110 Y HN 0.473 nan 8.280 nan 0.000 0.253 111 R N 0.568 120.599 120.500 -0.782 0.000 3.463 111 R HA -0.091 4.249 4.340 -0.000 0.000 0.150 111 R C -0.249 175.954 176.300 -0.162 0.000 0.738 111 R CA 0.899 56.479 56.100 -0.867 0.000 0.847 111 R CB -0.304 29.363 30.300 -1.055 0.000 1.077 111 R HN 0.460 nan 8.270 nan 0.000 0.301 112 L N 3.694 125.031 121.223 0.189 0.000 2.275 112 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 112 L C -0.264 176.676 176.870 0.116 0.000 1.046 112 L CA -0.248 54.688 54.840 0.161 0.000 0.805 112 L CB 1.261 43.387 42.059 0.112 0.000 1.193 112 L HN 0.638 nan 8.230 nan 0.000 0.426 113 K N 6.292 126.713 120.400 0.035 0.000 2.540 113 K HA 0.250 4.570 4.320 -0.000 0.000 0.218 113 K C -0.569 175.945 176.600 -0.142 0.000 1.017 113 K CA -0.721 55.510 56.287 -0.095 0.000 1.029 113 K CB 0.809 33.278 32.500 -0.052 0.000 1.348 113 K HN 0.598 nan 8.250 nan 0.000 0.508 114 I N 6.298 126.696 120.570 -0.288 0.000 2.581 114 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 114 I C -0.879 175.214 176.117 -0.039 0.000 1.129 114 I CA 0.289 61.499 61.300 -0.151 0.000 1.397 114 I CB -0.020 37.892 38.000 -0.146 0.000 1.399 114 I HN 0.635 nan 8.210 nan 0.000 0.537 115 L N 5.684 126.914 121.223 0.011 0.000 2.332 115 L HA 1.167 5.507 4.340 -0.000 0.000 0.242 115 L C -0.028 176.865 176.870 0.038 0.000 1.127 115 L CA -0.596 54.268 54.840 0.040 0.000 0.948 115 L CB 1.367 43.435 42.059 0.015 0.000 1.553 115 L HN 0.916 nan 8.230 nan 0.000 0.419 116 G N -0.340 108.479 108.800 0.033 0.000 2.347 116 G HA2 0.124 4.084 3.960 -0.000 0.000 0.477 116 G HA3 0.124 4.084 3.960 -0.000 0.000 0.477 116 G C -1.798 173.115 174.900 0.023 0.000 1.349 116 G CA -0.686 44.430 45.100 0.027 0.000 1.000 116 G HN 0.830 nan 8.290 nan 0.000 0.605 117 E N -0.730 119.481 120.200 0.019 0.000 2.232 117 E HA 0.668 5.018 4.350 -0.000 0.000 0.265 117 E C 0.448 177.056 176.600 0.013 0.000 1.001 117 E CA 0.042 56.451 56.400 0.014 0.000 0.870 117 E CB 1.836 31.544 29.700 0.013 0.000 1.175 117 E HN 2.163 nan 8.360 nan 0.000 0.407 118 G N 1.266 110.071 108.800 0.009 0.000 2.663 118 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 118 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 118 G C -0.773 174.128 174.900 0.002 0.000 1.246 118 G CA -0.948 44.155 45.100 0.006 0.000 0.795 118 G HN 0.375 nan 8.290 nan 0.000 0.627 119 E N 0.056 120.255 120.200 -0.002 0.000 2.415 119 E HA 0.493 4.843 4.350 -0.000 0.000 0.262 119 E C 1.063 177.655 176.600 -0.012 0.000 1.038 119 E CA 0.516 56.912 56.400 -0.007 0.000 0.921 119 E CB 0.916 30.611 29.700 -0.009 0.000 0.950 119 E HN 1.246 nan 8.360 nan 0.000 0.438 120 A N 2.948 125.759 122.820 -0.015 0.000 2.257 120 A HA 0.512 4.832 4.320 -0.000 0.000 0.290 120 A C 0.056 177.620 177.584 -0.033 0.000 1.201 120 A CA -0.260 51.764 52.037 -0.022 0.000 0.863 120 A CB 0.643 19.632 19.000 -0.019 0.000 1.256 120 A HN 0.496 nan 8.150 nan 0.000 0.506 121 K N -0.375 119.998 120.400 -0.045 0.000 2.498 121 K HA 0.401 4.721 4.320 -0.000 0.000 0.254 121 K C -2.885 173.685 176.600 -0.051 0.000 0.933 121 K CA -1.710 54.546 56.287 -0.052 0.000 0.806 121 K CB 2.195 34.651 32.500 -0.073 0.000 1.301 121 K HN 0.242 nan 8.250 nan 0.000 0.432 122 P HA -0.024 nan 4.420 nan 0.000 0.248 122 P C -1.511 175.765 177.300 -0.041 0.000 1.550 122 P CA 0.155 63.233 63.100 -0.038 0.000 1.252 122 P CB -0.254 31.428 31.700 -0.030 0.000 1.869 123 L N -0.827 120.369 121.223 -0.045 0.000 2.612 123 L HA 0.597 4.937 4.340 -0.000 0.000 0.256 123 L C -0.914 175.937 176.870 -0.032 0.000 0.949 123 L CA -1.235 53.579 54.840 -0.043 0.000 0.867 123 L CB 1.221 43.239 42.059 -0.068 0.000 1.417 123 L HN -0.362 nan 8.230 nan 0.000 0.414 124 K N 1.758 122.147 120.400 -0.018 0.000 2.339 124 K HA 0.557 4.877 4.320 -0.000 0.000 0.286 124 K C -0.523 176.088 176.600 0.019 0.000 1.050 124 K CA -0.176 56.110 56.287 -0.002 0.000 0.956 124 K CB 1.565 34.066 32.500 0.002 0.000 0.990 124 K HN 0.784 nan 8.250 nan 0.000 0.475 125 V N 2.770 122.720 119.914 0.060 0.000 2.407 125 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 125 V C -0.393 175.816 176.094 0.191 0.000 1.018 125 V CA -0.806 61.559 62.300 0.109 0.000 0.842 125 V CB 1.702 33.610 31.823 0.141 0.000 0.996 125 V HN 0.350 nan 8.190 nan 0.000 0.426 126 V N 5.786 125.761 119.914 0.100 0.000 2.743 126 V HA 0.997 5.117 4.120 -0.000 0.000 0.301 126 V C 0.755 176.817 176.094 -0.053 0.000 1.057 126 V CA 0.621 62.958 62.300 0.063 0.000 1.006 126 V CB 1.076 32.896 31.823 -0.006 0.000 1.024 126 V HN 1.578 nan 8.190 nan 0.000 0.473 127 A N 1.671 124.397 122.820 -0.157 0.000 2.438 127 A HA 0.561 4.881 4.320 -0.000 0.000 0.301 127 A C -0.073 177.264 177.584 -0.411 0.000 1.101 127 A CA -0.441 51.371 52.037 -0.375 0.000 0.621 127 A CB 0.698 19.280 19.000 -0.696 0.000 1.350 127 A HN 0.817 nan 8.150 nan 0.000 0.496 128 H N -0.392 118.601 119.070 -0.128 0.000 2.740 128 H HA 0.570 5.126 4.556 -0.000 0.000 0.265 128 H C 0.527 175.851 175.328 -0.006 0.000 0.978 128 H CA 1.101 57.154 56.048 0.009 0.000 1.198 128 H CB 1.037 30.866 29.762 0.112 0.000 1.467 128 H HN 1.159 nan 8.280 nan 0.000 0.511 129 A N 0.552 123.307 122.820 -0.108 0.000 2.590 129 A HA 0.509 4.829 4.320 -0.000 0.000 0.294 129 A C -1.947 175.417 177.584 -0.367 0.000 1.046 129 A CA -0.644 51.309 52.037 -0.139 0.000 0.684 129 A CB 0.680 19.535 19.000 -0.241 0.000 1.279 129 A HN 0.053 nan 8.150 nan 0.000 0.415 130 F N 0.768 120.690 119.950 -0.046 0.000 2.603 130 F HA 0.681 5.208 4.527 -0.000 0.000 0.317 130 F C 0.947 176.718 175.800 -0.048 0.000 1.066 130 F CA -0.216 57.763 58.000 -0.036 0.000 0.941 130 F CB 2.480 41.464 39.000 -0.028 0.000 1.291 130 F HN 0.715 nan 8.300 nan 0.000 0.472 131 S N 0.746 116.536 115.700 0.150 0.000 2.632 131 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 131 S C 0.748 175.390 174.600 0.069 0.000 1.260 131 S CA -0.795 57.445 58.200 0.067 0.000 1.010 131 S CB 1.562 64.785 63.200 0.038 0.000 0.965 131 S HN 0.723 nan 8.310 nan 0.000 0.534 132 K N 1.203 121.622 120.400 0.033 0.000 2.001 132 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 132 K C 2.444 179.053 176.600 0.015 0.000 1.050 132 K CA 1.656 57.953 56.287 0.017 0.000 0.934 132 K CB -0.873 31.631 32.500 0.005 0.000 0.718 132 K HN 0.635 nan 8.250 nan 0.000 0.443 133 S N 0.542 116.251 115.700 0.016 0.000 2.368 133 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 133 S C 2.100 176.711 174.600 0.019 0.000 1.044 133 S CA 1.716 59.923 58.200 0.013 0.000 1.062 133 S CB -0.316 62.892 63.200 0.013 0.000 0.931 133 S HN 0.431 nan 8.310 nan 0.000 0.440 134 A N 1.838 124.683 122.820 0.041 0.000 1.873 134 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 134 A C 2.190 179.797 177.584 0.039 0.000 1.186 134 A CA 1.478 53.550 52.037 0.058 0.000 0.616 134 A CB -0.974 18.092 19.000 0.109 0.000 0.823 134 A HN 0.547 nan 8.150 nan 0.000 0.442 135 L N 0.378 121.619 121.223 0.030 0.000 2.089 135 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 135 L C 2.311 179.134 176.870 -0.078 0.000 1.079 135 L CA 2.370 57.162 54.840 -0.080 0.000 0.758 135 L CB -1.132 40.873 42.059 -0.089 0.000 0.891 135 L HN 0.504 nan 8.230 nan 0.000 0.433 136 E N -0.011 120.166 120.200 -0.039 0.000 2.017 136 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 136 E C 2.033 178.613 176.600 -0.033 0.000 0.997 136 E CA 1.231 57.610 56.400 -0.035 0.000 0.804 136 E CB -0.222 29.467 29.700 -0.020 0.000 0.757 136 E HN 0.557 nan 8.360 nan 0.000 0.448 137 K N 0.401 120.789 120.400 -0.020 0.000 2.209 137 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 137 K C 2.090 178.674 176.600 -0.027 0.000 1.048 137 K CA 0.541 56.818 56.287 -0.017 0.000 0.940 137 K CB -0.056 32.441 32.500 -0.005 0.000 0.729 137 K HN -0.009 nan 8.250 nan 0.000 0.451 138 L N 1.395 122.595 121.223 -0.038 0.000 2.375 138 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 138 L C 2.127 178.953 176.870 -0.073 0.000 1.108 138 L CA 1.296 56.104 54.840 -0.054 0.000 0.830 138 L CB -0.154 41.864 42.059 -0.068 0.000 0.959 138 L HN -0.028 nan 8.230 nan 0.000 0.457 139 K N 0.461 120.814 120.400 -0.078 0.000 2.160 139 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 139 K C 0.997 177.564 176.600 -0.055 0.000 1.047 139 K CA 1.136 57.377 56.287 -0.076 0.000 0.930 139 K CB -0.178 32.282 32.500 -0.067 0.000 0.720 139 K HN 0.338 nan 8.250 nan 0.000 0.450 140 A N 0.911 123.704 122.820 -0.044 0.000 3.051 140 A HA 0.421 4.741 4.320 -0.000 0.000 0.257 140 A C -0.059 177.504 177.584 -0.035 0.000 1.785 140 A CA 0.519 52.535 52.037 -0.035 0.000 1.420 140 A CB -1.119 17.865 19.000 -0.028 0.000 1.063 140 A HN 0.546 nan 8.150 nan 0.000 0.630 141 A N -0.784 122.012 122.820 -0.040 0.000 2.974 141 A HA 0.326 4.646 4.320 -0.000 0.000 0.272 141 A C 0.806 178.364 177.584 -0.043 0.000 1.343 141 A CA 0.753 52.767 52.037 -0.038 0.000 0.729 141 A CB -1.332 17.650 19.000 -0.030 0.000 1.087 141 A HN 2.489 nan 8.150 nan 0.000 0.398 142 G N -0.855 107.914 108.800 -0.052 0.000 2.588 142 G HA2 0.939 4.899 3.960 -0.000 0.000 0.281 142 G HA3 0.939 4.899 3.960 -0.000 0.000 0.281 142 G C 0.195 175.056 174.900 -0.065 0.000 1.223 142 G CA 0.432 45.499 45.100 -0.055 0.000 0.871 142 G HN 1.921 nan 8.290 nan 0.000 0.492 143 G N -1.437 107.321 108.800 -0.070 0.000 2.537 143 G HA2 0.564 4.524 3.960 -0.000 0.000 0.323 143 G HA3 0.564 4.524 3.960 -0.000 0.000 0.323 143 G C -0.442 174.350 174.900 -0.179 0.000 1.207 143 G CA -0.025 45.027 45.100 -0.079 0.000 0.976 143 G HN 0.518 nan 8.290 nan 0.000 0.487 144 E N -0.215 119.881 120.200 -0.173 0.000 3.067 144 E HA 0.190 4.540 4.350 -0.000 0.000 0.188 144 E C -2.351 174.181 176.600 -0.114 0.000 0.964 144 E CA -1.004 55.206 56.400 -0.317 0.000 1.286 144 E CB 1.007 30.554 29.700 -0.254 0.000 1.051 144 E HN 0.202 nan 8.360 nan 0.000 0.465 145 P HA -0.012 nan 4.420 nan 0.000 0.264 145 P C -0.307 177.137 177.300 0.240 0.000 1.229 145 P CA 0.335 63.496 63.100 0.103 0.000 0.780 145 P CB 1.258 33.010 31.700 0.087 0.000 0.808 146 V N 5.089 125.101 119.914 0.163 0.000 6.625 146 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 146 V C 1.237 177.380 176.094 0.081 0.000 1.662 146 V CA -0.275 62.149 62.300 0.206 0.000 0.603 146 V CB 0.139 32.103 31.823 0.235 0.000 1.529 146 V HN 0.414 nan 8.190 nan 0.000 0.377 147 L N 0.104 121.379 121.223 0.087 0.000 3.533 147 L HA -0.305 4.035 4.340 -0.000 0.000 0.053 147 L C 0.553 177.461 176.870 0.064 0.000 4.304 147 L CA 2.601 57.482 54.840 0.068 0.000 0.731 147 L CB -1.400 40.687 42.059 0.046 0.000 3.468 147 L HN 0.748 nan 8.230 nan 0.000 0.716 148 L N -0.883 120.356 121.223 0.027 0.000 0.611 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.356 148 L C 0.248 177.160 176.870 0.070 0.000 1.007 148 L CA 1.038 55.886 54.840 0.012 0.000 1.222 148 L CB -0.540 41.457 42.059 -0.103 0.000 0.016 148 L HN 0.746 nan 8.230 nan 0.000 0.101 149 E N -0.864 119.376 120.200 0.066 0.000 7.514 149 E HA 0.193 4.543 4.350 -0.000 0.000 0.281 149 E C -0.645 175.984 176.600 0.049 0.000 0.789 149 E CA 0.903 57.346 56.400 0.070 0.000 1.498 149 E CB -0.773 28.980 29.700 0.088 0.000 0.911 149 E HN 1.118 nan 8.360 nan 0.000 0.262 150 A N 0.000 122.845 122.820 0.042 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.057 52.037 0.033 0.000 0.836 150 A CB 0.000 19.016 19.000 0.026 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486