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 2qux_1_H DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TXXRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVVDSGXX XXXXLPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.016 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 K N 2.304 122.714 120.400 0.017 0.000 2.185 2 K HA 0.564 4.884 4.320 -0.000 0.000 0.271 2 K C 0.101 176.838 176.600 0.229 0.000 1.013 2 K CA -0.588 55.757 56.287 0.096 0.000 0.943 2 K CB 1.188 33.750 32.500 0.102 0.000 0.998 2 K HN 0.688 nan 8.250 nan 0.000 0.468 3 T N -0.933 113.775 114.554 0.255 0.000 2.900 3 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 3 T C -0.138 174.619 174.700 0.095 0.000 1.044 3 T CA -0.939 61.319 62.100 0.264 0.000 0.995 3 T CB 0.880 69.821 68.868 0.122 0.000 1.072 3 T HN 0.406 nan 8.240 nan 0.000 0.473 4 I N 1.866 122.379 120.570 -0.095 0.000 2.460 4 I HA 0.551 4.721 4.170 -0.000 0.000 0.298 4 I C -0.647 175.407 176.117 -0.104 0.000 0.989 4 I CA -1.449 59.725 61.300 -0.210 0.000 1.173 4 I CB 2.124 39.864 38.000 -0.434 0.000 1.338 4 I HN 0.404 nan 8.210 nan 0.000 0.456 5 V N 6.741 126.606 119.914 -0.081 0.000 2.334 5 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 5 V C 0.229 176.286 176.094 -0.061 0.000 1.016 5 V CA -0.481 61.788 62.300 -0.051 0.000 0.832 5 V CB 1.312 33.117 31.823 -0.031 0.000 0.999 5 V HN 0.485 nan 8.190 nan 0.000 0.439 6 L N 3.273 124.462 121.223 -0.058 0.000 2.416 6 L HA 0.761 5.100 4.340 -0.000 0.000 0.262 6 L C 0.348 177.195 176.870 -0.038 0.000 1.093 6 L CA -0.239 54.568 54.840 -0.056 0.000 0.801 6 L CB 1.660 43.683 42.059 -0.060 0.000 1.191 6 L HN 0.674 nan 8.230 nan 0.000 0.459 7 S N 0.796 116.473 115.700 -0.037 0.000 2.720 7 S HA 0.572 5.042 4.470 -0.000 0.000 0.278 7 S C -1.266 173.319 174.600 -0.026 0.000 1.172 7 S CA -0.561 57.623 58.200 -0.027 0.000 1.019 7 S CB 1.293 64.478 63.200 -0.026 0.000 1.049 7 S HN 0.284 nan 8.310 nan 0.000 0.483 8 V N 5.132 125.035 119.914 -0.018 0.000 2.409 8 V HA 0.797 4.916 4.120 -0.000 0.000 0.290 8 V C 1.273 177.362 176.094 -0.008 0.000 1.017 8 V CA 0.377 62.668 62.300 -0.014 0.000 0.841 8 V CB 0.305 32.122 31.823 -0.010 0.000 1.003 8 V HN 1.544 nan 8.190 nan 0.000 0.426 9 G N 4.883 113.678 108.800 -0.008 0.000 2.536 9 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 9 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 9 G C 0.692 175.588 174.900 -0.006 0.000 1.152 9 G CA 0.739 45.836 45.100 -0.005 0.000 0.970 9 G HN 0.588 nan 8.290 nan 0.000 0.549 10 E N 1.000 121.197 120.200 -0.004 0.000 2.122 10 E HA 0.335 4.685 4.350 -0.000 0.000 0.190 10 E C 1.699 178.296 176.600 -0.004 0.000 0.977 10 E CA 0.457 56.855 56.400 -0.004 0.000 0.820 10 E CB 0.027 29.725 29.700 -0.002 0.000 0.770 10 E HN 0.836 nan 8.360 nan 0.000 0.462 11 A N 2.316 125.134 122.820 -0.003 0.000 2.454 11 A HA 0.165 4.485 4.320 -0.000 0.000 0.260 11 A C 0.470 178.051 177.584 -0.006 0.000 1.106 11 A CA -0.135 51.900 52.037 -0.003 0.000 0.780 11 A CB -0.063 18.936 19.000 -0.001 0.000 1.044 11 A HN 0.140 nan 8.150 nan 0.000 0.498 12 T N 0.978 115.528 114.554 -0.006 0.000 2.928 12 T HA 0.726 5.076 4.350 -0.000 0.000 0.284 12 T C -0.267 174.430 174.700 -0.006 0.000 1.008 12 T CA -0.904 61.191 62.100 -0.009 0.000 1.057 12 T CB 1.015 69.877 68.868 -0.008 0.000 1.018 12 T HN 0.541 nan 8.240 nan 0.000 0.493 13 R N 1.866 122.360 120.500 -0.009 0.000 2.473 13 R HA 0.420 4.760 4.340 -0.000 0.000 0.303 13 R C -0.972 175.325 176.300 -0.005 0.000 1.002 13 R CA -0.597 55.500 56.100 -0.005 0.000 0.884 13 R CB 1.447 31.743 30.300 -0.007 0.000 1.173 13 R HN 0.759 nan 8.270 nan 0.000 0.464 14 T N 4.894 119.453 114.554 0.008 0.000 2.853 14 T HA 0.424 4.774 4.350 -0.000 0.000 0.317 14 T C 0.461 175.187 174.700 0.043 0.000 1.059 14 T CA -0.448 61.663 62.100 0.018 0.000 0.954 14 T CB 0.353 69.233 68.868 0.020 0.000 0.994 14 T HN 0.217 nan 8.240 nan 0.000 0.479 15 L N 3.491 124.747 121.223 0.054 0.000 2.312 15 L HA 0.573 4.912 4.340 -0.000 0.000 0.281 15 L C 0.446 177.471 176.870 0.258 0.000 1.070 15 L CA -0.694 54.222 54.840 0.128 0.000 0.805 15 L CB 0.880 43.004 42.059 0.107 0.000 1.174 15 L HN 0.473 nan 8.230 nan 0.000 0.434 16 T N 0.904 115.611 114.554 0.255 0.000 2.876 16 T HA 0.244 4.594 4.350 -0.000 0.000 0.289 16 T C -0.404 174.307 174.700 0.018 0.000 1.014 16 T CA -0.677 61.539 62.100 0.195 0.000 0.986 16 T CB 2.262 71.175 68.868 0.076 0.000 1.021 16 T HN 0.504 nan 8.240 nan 0.000 0.458 17 E N 1.672 121.710 120.200 -0.269 0.000 2.383 17 E HA 0.167 4.516 4.350 -0.000 0.000 0.264 17 E C 0.191 176.605 176.600 -0.310 0.000 1.050 17 E CA -0.344 55.649 56.400 -0.678 0.000 0.896 17 E CB 0.417 29.576 29.700 -0.902 0.000 0.982 17 E HN 0.412 nan 8.360 nan 0.000 0.424 18 I N 1.220 121.626 120.570 -0.273 0.000 3.739 18 I HA 0.134 4.304 4.170 -0.000 0.000 0.272 18 I C 0.462 176.505 176.117 -0.123 0.000 1.167 18 I CA 0.474 61.689 61.300 -0.143 0.000 1.386 18 I CB -0.401 37.547 38.000 -0.085 0.000 1.490 18 I HN 0.422 nan 8.210 nan 0.000 0.452 19 Q N 0.906 120.627 119.800 -0.131 0.000 2.565 19 Q HA 0.650 4.990 4.340 -0.000 0.000 0.294 19 Q C -0.881 175.070 176.000 -0.082 0.000 1.005 19 Q CA -0.312 55.440 55.803 -0.085 0.000 0.771 19 Q CB 3.230 31.939 28.738 -0.049 0.000 1.486 19 Q HN 0.370 nan 8.270 nan 0.000 0.422 20 S N -1.168 114.502 115.700 -0.049 0.000 2.636 20 S HA 0.857 5.327 4.470 -0.000 0.000 0.266 20 S C -0.649 173.943 174.600 -0.013 0.000 1.147 20 S CA -0.151 58.031 58.200 -0.030 0.000 0.815 20 S CB 1.814 64.992 63.200 -0.037 0.000 1.119 20 S HN 0.860 nan 8.310 nan 0.000 0.470 25 Q N 2.459 122.298 119.800 0.065 0.000 2.309 25 Q HA 0.609 4.949 4.340 -0.000 0.000 0.273 25 Q C -0.722 175.326 176.000 0.079 0.000 1.040 25 Q CA -0.632 55.204 55.803 0.055 0.000 0.834 25 Q CB 3.278 32.122 28.738 0.176 0.000 1.345 25 Q HN 0.458 nan 8.270 nan 0.000 0.414 26 I N 2.542 123.096 120.570 -0.028 0.000 2.418 26 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 26 I C -1.013 175.039 176.117 -0.109 0.000 1.008 26 I CA -0.604 60.708 61.300 0.021 0.000 1.104 26 I CB 0.852 38.852 38.000 -0.001 0.000 1.264 26 I HN 0.432 nan 8.210 nan 0.000 0.438 27 F N 3.739 123.696 119.950 0.011 0.000 2.523 27 F HA 0.599 5.125 4.527 -0.000 0.000 0.329 27 F C 0.195 176.001 175.800 0.009 0.000 1.061 27 F CA -0.687 57.318 58.000 0.007 0.000 0.967 27 F CB 1.712 40.715 39.000 0.005 0.000 1.218 27 F HN 0.387 nan 8.300 nan 0.000 0.480 28 E N 0.636 120.947 120.200 0.186 0.000 2.321 28 E HA 0.124 4.473 4.350 -0.000 0.000 0.281 28 E C -1.533 175.121 176.600 0.090 0.000 0.910 28 E CA -0.631 55.831 56.400 0.104 0.000 0.770 28 E CB 1.506 31.238 29.700 0.053 0.000 1.225 28 E HN 0.635 nan 8.360 nan 0.000 0.417 29 E N 3.995 124.236 120.200 0.067 0.000 2.029 29 E HA 0.059 4.409 4.350 -0.000 0.000 0.276 29 E C -0.707 175.913 176.600 0.034 0.000 1.163 29 E CA -0.060 56.370 56.400 0.049 0.000 0.909 29 E CB 0.450 30.171 29.700 0.035 0.000 1.046 29 E HN 0.295 nan 8.360 nan 0.000 0.406 30 K N 3.396 123.815 120.400 0.032 0.000 2.121 30 K HA 0.192 4.512 4.320 -0.000 0.000 0.235 30 K C -0.864 175.745 176.600 0.014 0.000 1.200 30 K CA -0.096 56.203 56.287 0.020 0.000 1.115 30 K CB 0.422 32.932 32.500 0.018 0.000 1.474 30 K HN 0.177 nan 8.250 nan 0.000 0.295 31 V N 0.423 120.344 119.914 0.012 0.000 3.000 31 V HA 0.535 4.655 4.120 -0.000 0.000 0.300 31 V C 0.283 176.379 176.094 0.004 0.000 1.251 31 V CA -0.264 62.040 62.300 0.008 0.000 0.972 31 V CB 1.863 33.691 31.823 0.008 0.000 1.065 31 V HN 0.925 nan 8.190 nan 0.000 0.431 32 G N 5.918 114.719 108.800 0.002 0.000 2.584 32 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.229 32 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.229 32 G C -2.750 172.149 174.900 -0.002 0.000 1.320 32 G CA -0.313 44.787 45.100 -0.001 0.000 0.891 32 G HN 0.762 nan 8.290 nan 0.000 0.573 33 P HA 0.417 nan 4.420 nan 0.000 0.270 33 P C 1.208 178.507 177.300 -0.003 0.000 1.223 33 P CA -0.556 62.541 63.100 -0.004 0.000 0.785 33 P CB 0.240 31.935 31.700 -0.008 0.000 0.923 34 L N 1.077 122.299 121.223 -0.002 0.000 2.127 34 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 34 L C 1.185 178.055 176.870 -0.000 0.000 1.089 34 L CA 1.308 56.148 54.840 -0.000 0.000 0.757 34 L CB -0.988 41.071 42.059 -0.001 0.000 0.899 34 L HN 0.288 nan 8.230 nan 0.000 0.434 35 V N -2.288 117.625 119.914 -0.003 0.000 2.567 35 V HA 0.757 4.877 4.120 -0.000 0.000 0.289 35 V C 1.030 177.120 176.094 -0.007 0.000 1.049 35 V CA -0.526 61.772 62.300 -0.004 0.000 0.969 35 V CB 0.623 32.443 31.823 -0.006 0.000 0.995 35 V HN 0.441 nan 8.190 nan 0.000 0.471 36 G N 3.442 112.238 108.800 -0.005 0.000 2.272 36 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.280 36 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.280 36 G C 0.151 175.047 174.900 -0.007 0.000 1.067 36 G CA 0.385 45.478 45.100 -0.011 0.000 0.902 36 G HN 1.028 nan 8.290 nan 0.000 0.500 37 R N -0.975 119.528 120.500 0.005 0.000 2.459 37 R HA 0.568 4.907 4.340 -0.000 0.000 0.281 37 R C 0.518 176.832 176.300 0.023 0.000 1.050 37 R CA -1.083 55.024 56.100 0.012 0.000 1.055 37 R CB 1.162 31.471 30.300 0.016 0.000 1.045 37 R HN 0.226 nan 8.270 nan 0.000 0.495 38 L N 2.421 123.659 121.223 0.026 0.000 2.513 38 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 38 L C -0.082 176.819 176.870 0.053 0.000 1.187 38 L CA 0.997 55.858 54.840 0.036 0.000 0.895 38 L CB 0.035 42.112 42.059 0.030 0.000 1.147 38 L HN 0.546 nan 8.230 nan 0.000 0.483 39 R N 4.832 125.370 120.500 0.062 0.000 2.532 39 R HA 0.586 4.926 4.340 -0.000 0.000 0.297 39 R C -1.805 174.552 176.300 0.095 0.000 0.984 39 R CA -0.669 55.480 56.100 0.082 0.000 0.884 39 R CB 1.174 31.515 30.300 0.069 0.000 1.182 39 R HN 0.750 nan 8.270 nan 0.000 0.442 40 L N 3.949 125.248 121.223 0.127 0.000 2.298 40 L HA 0.540 4.879 4.340 -0.000 0.000 0.284 40 L C -1.195 175.780 176.870 0.176 0.000 1.013 40 L CA -0.100 54.814 54.840 0.123 0.000 0.824 40 L CB 1.927 44.022 42.059 0.061 0.000 1.221 40 L HN 0.665 nan 8.230 nan 0.000 0.418 41 T N 4.495 119.132 114.554 0.138 0.000 2.794 41 T HA 0.796 5.146 4.350 -0.000 0.000 0.280 41 T C -0.197 174.580 174.700 0.129 0.000 0.987 41 T CA -0.358 61.823 62.100 0.135 0.000 0.993 41 T CB 1.552 70.480 68.868 0.100 0.000 0.939 41 T HN 0.717 nan 8.240 nan 0.000 0.449 42 A N 2.253 125.156 122.820 0.138 0.000 2.430 42 A HA 0.963 5.283 4.320 -0.000 0.000 0.300 42 A C -0.357 177.285 177.584 0.097 0.000 1.124 42 A CA -0.852 51.252 52.037 0.112 0.000 0.766 42 A CB 1.916 20.982 19.000 0.111 0.000 1.328 42 A HN 0.822 nan 8.150 nan 0.000 0.424 43 S N -0.454 115.296 115.700 0.083 0.000 2.558 43 S HA 0.581 5.050 4.470 -0.000 0.000 0.277 43 S C -2.345 172.299 174.600 0.072 0.000 1.143 43 S CA -0.393 57.851 58.200 0.073 0.000 0.865 43 S CB 1.124 64.366 63.200 0.070 0.000 1.102 43 S HN 1.756 nan 8.310 nan 0.000 0.454 44 L N 4.440 125.706 121.223 0.073 0.000 2.464 44 L HA 0.864 5.204 4.340 -0.000 0.000 0.266 44 L C -0.724 176.207 176.870 0.102 0.000 0.965 44 L CA -0.132 54.760 54.840 0.088 0.000 0.833 44 L CB 1.807 43.908 42.059 0.070 0.000 1.296 44 L HN 0.966 nan 8.230 nan 0.000 0.405 45 R N 2.767 123.344 120.500 0.128 0.000 2.734 45 R HA 0.637 4.977 4.340 -0.000 0.000 0.271 45 R C -1.477 174.888 176.300 0.108 0.000 1.021 45 R CA -1.017 55.147 56.100 0.105 0.000 0.893 45 R CB 1.572 31.909 30.300 0.062 0.000 1.244 45 R HN 0.584 nan 8.270 nan 0.000 0.464 46 Q N 1.196 121.007 119.800 0.018 0.000 2.214 46 Q HA 0.212 4.552 4.340 -0.000 0.000 0.251 46 Q C -0.422 175.530 176.000 -0.080 0.000 0.936 46 Q CA -1.075 54.652 55.803 -0.127 0.000 0.894 46 Q CB 1.476 30.087 28.738 -0.213 0.000 1.252 46 Q HN 0.666 nan 8.270 nan 0.000 0.448 47 N N -0.010 118.628 118.700 -0.105 0.000 2.326 47 N HA -0.026 4.714 4.740 -0.000 0.000 0.239 47 N C 0.926 176.400 175.510 -0.060 0.000 1.301 47 N CA 0.425 53.438 53.050 -0.062 0.000 0.909 47 N CB 0.118 38.574 38.487 -0.053 0.000 1.156 47 N HN 0.676 nan 8.380 nan 0.000 0.462 48 G N -0.862 107.915 108.800 -0.037 0.000 2.418 48 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 48 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 48 G C 1.280 176.158 174.900 -0.037 0.000 1.158 48 G CA 1.188 46.270 45.100 -0.031 0.000 0.771 48 G HN 0.831 nan 8.290 nan 0.000 0.545 49 A N -0.229 122.567 122.820 -0.041 0.000 2.168 49 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 49 A C 1.440 178.988 177.584 -0.060 0.000 1.152 49 A CA 1.303 53.315 52.037 -0.042 0.000 0.716 49 A CB -0.291 18.689 19.000 -0.034 0.000 0.794 49 A HN 0.378 nan 8.150 nan 0.000 0.465 50 K N -1.222 119.123 120.400 -0.091 0.000 3.096 50 K HA -0.159 4.161 4.320 -0.000 0.000 0.266 50 K C 0.703 177.217 176.600 -0.144 0.000 1.043 50 K CA 0.977 57.182 56.287 -0.137 0.000 0.758 50 K CB -2.052 30.387 32.500 -0.101 0.000 1.260 50 K HN 0.781 nan 8.250 nan 0.000 0.481 51 T N -3.586 110.890 114.554 -0.130 0.000 3.010 51 T HA 0.600 4.949 4.350 -0.000 0.000 0.257 51 T C 0.368 175.004 174.700 -0.105 0.000 1.020 51 T CA 0.200 62.244 62.100 -0.094 0.000 0.938 51 T CB 0.768 69.607 68.868 -0.048 0.000 1.049 51 T HN 0.385 nan 8.240 nan 0.000 0.522 52 A N 0.056 122.765 122.820 -0.185 0.000 2.602 52 A HA 0.744 5.064 4.320 -0.000 0.000 0.290 52 A C -2.105 175.302 177.584 -0.295 0.000 1.114 52 A CA -1.136 50.824 52.037 -0.128 0.000 0.683 52 A CB 0.897 19.887 19.000 -0.017 0.000 1.281 52 A HN 0.308 nan 8.150 nan 0.000 0.416 53 Y N 0.073 120.383 120.300 0.018 0.000 2.509 53 Y HA 0.722 5.272 4.550 -0.000 0.000 0.341 53 Y C 0.443 176.358 175.900 0.025 0.000 1.038 53 Y CA -0.790 57.322 58.100 0.020 0.000 1.089 53 Y CB 1.808 40.278 38.460 0.018 0.000 1.241 53 Y HN 0.491 nan 8.280 nan 0.000 0.468 54 R N 1.931 122.543 120.500 0.185 0.000 2.371 54 R HA 0.430 4.770 4.340 -0.000 0.000 0.312 54 R C -1.608 174.765 176.300 0.122 0.000 0.980 54 R CA -0.745 55.430 56.100 0.126 0.000 0.867 54 R CB 1.447 31.797 30.300 0.084 0.000 1.163 54 R HN 0.455 nan 8.270 nan 0.000 0.492 55 V N 4.166 124.145 119.914 0.108 0.000 2.432 55 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 55 V C 0.201 176.352 176.094 0.095 0.000 1.046 55 V CA -0.639 61.713 62.300 0.087 0.000 0.945 55 V CB 0.977 32.837 31.823 0.062 0.000 0.992 55 V HN 0.507 nan 8.190 nan 0.000 0.471 56 N N 4.154 122.910 118.700 0.093 0.000 2.405 56 N HA 0.774 5.514 4.740 -0.000 0.000 0.299 56 N C -1.008 174.569 175.510 0.113 0.000 1.075 56 N CA -0.502 52.614 53.050 0.109 0.000 0.884 56 N CB 2.169 40.713 38.487 0.095 0.000 1.194 56 N HN 0.582 nan 8.380 nan 0.000 0.491 57 L N 0.698 122.014 121.223 0.154 0.000 2.482 57 L HA 0.579 4.918 4.340 -0.000 0.000 0.263 57 L C -1.249 175.764 176.870 0.238 0.000 0.957 57 L CA -0.497 54.434 54.840 0.151 0.000 0.836 57 L CB 1.657 43.762 42.059 0.076 0.000 1.324 57 L HN 0.577 nan 8.230 nan 0.000 0.406 58 K N 4.298 124.809 120.400 0.186 0.000 2.513 58 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 58 K C -2.219 174.471 176.600 0.150 0.000 0.939 58 K CA -0.671 55.724 56.287 0.180 0.000 0.793 58 K CB 1.784 34.364 32.500 0.132 0.000 1.241 58 K HN 0.581 nan 8.250 nan 0.000 0.431 59 L N 3.726 125.046 121.223 0.161 0.000 2.298 59 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 59 L C -1.259 175.687 176.870 0.127 0.000 1.013 59 L CA -0.099 54.814 54.840 0.122 0.000 0.824 59 L CB 1.388 43.507 42.059 0.101 0.000 1.221 59 L HN 0.676 nan 8.230 nan 0.000 0.418 60 D N 4.152 124.612 120.400 0.099 0.000 2.392 60 D HA 0.203 4.843 4.640 -0.000 0.000 0.228 60 D C -1.056 175.288 176.300 0.073 0.000 1.074 60 D CA -0.106 53.947 54.000 0.089 0.000 0.838 60 D CB 1.209 42.054 40.800 0.075 0.000 1.067 60 D HN 0.578 nan 8.370 nan 0.000 0.511 61 Q N 2.841 122.688 119.800 0.078 0.000 2.413 61 Q HA 0.566 4.905 4.340 -0.000 0.000 0.258 61 Q C -1.152 174.869 176.000 0.034 0.000 1.037 61 Q CA -0.804 55.033 55.803 0.057 0.000 0.764 61 Q CB 1.234 30.017 28.738 0.075 0.000 1.217 61 Q HN 0.506 nan 8.270 nan 0.000 0.490 62 A N 3.489 126.306 122.820 -0.005 0.000 2.371 62 A HA 0.203 4.522 4.320 -0.000 0.000 0.257 62 A C -0.544 176.948 177.584 -0.154 0.000 1.089 62 A CA -0.306 51.693 52.037 -0.064 0.000 0.794 62 A CB 0.624 19.594 19.000 -0.049 0.000 1.029 62 A HN 0.844 nan 8.150 nan 0.000 0.488 63 D N 1.060 121.245 120.400 -0.357 0.000 2.412 63 D HA 0.460 5.100 4.640 -0.000 0.000 0.224 63 D C -0.845 175.272 176.300 -0.306 0.000 1.093 63 D CA 0.047 53.771 54.000 -0.459 0.000 0.850 63 D CB 0.771 40.924 40.800 -1.079 0.000 1.046 63 D HN 0.199 nan 8.370 nan 0.000 0.507 64 V N 4.107 123.922 119.914 -0.166 0.000 2.483 64 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 64 V C -0.006 176.044 176.094 -0.074 0.000 1.035 64 V CA -0.910 61.330 62.300 -0.101 0.000 0.896 64 V CB 1.879 33.664 31.823 -0.064 0.000 0.986 64 V HN 0.298 nan 8.190 nan 0.000 0.447 65 V N 3.292 123.173 119.914 -0.055 0.000 2.328 65 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 65 V C -0.101 175.980 176.094 -0.022 0.000 1.021 65 V CA -0.466 61.815 62.300 -0.033 0.000 0.838 65 V CB 1.452 33.261 31.823 -0.023 0.000 0.999 65 V HN 0.890 nan 8.190 nan 0.000 0.447 66 D N 3.429 123.818 120.400 -0.018 0.000 2.359 66 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 66 D C 0.950 177.245 176.300 -0.008 0.000 1.264 66 D CA 0.307 54.299 54.000 -0.012 0.000 0.911 66 D CB 1.183 41.976 40.800 -0.011 0.000 1.056 66 D HN 0.531 nan 8.370 nan 0.000 0.499 67 S N 1.326 117.021 115.700 -0.007 0.000 2.564 67 S HA 0.525 4.995 4.470 -0.000 0.000 0.231 67 S C 1.000 175.598 174.600 -0.003 0.000 1.067 67 S CA 0.037 58.234 58.200 -0.004 0.000 0.908 67 S CB 0.910 64.108 63.200 -0.004 0.000 0.809 67 S HN 0.734 nan 8.310 nan 0.000 0.491 76 P HA 0.234 nan 4.420 nan 0.000 0.264 76 P C -1.208 176.085 177.300 -0.013 0.000 1.183 76 P CA 0.031 63.125 63.100 -0.011 0.000 0.763 76 P CB 0.487 32.180 31.700 -0.012 0.000 0.807 77 K N 3.537 123.926 120.400 -0.018 0.000 2.425 77 K HA 0.311 4.631 4.320 -0.000 0.000 0.259 77 K C -1.348 175.230 176.600 -0.037 0.000 0.978 77 K CA -0.755 55.521 56.287 -0.019 0.000 0.883 77 K CB 0.461 32.953 32.500 -0.013 0.000 1.110 77 K HN 0.084 nan 8.250 nan 0.000 0.436 78 V N 7.329 127.222 119.914 -0.035 0.000 2.387 78 V HA 0.197 4.317 4.120 -0.000 0.000 0.260 78 V C 1.305 177.368 176.094 -0.051 0.000 1.054 78 V CA -0.174 62.092 62.300 -0.057 0.000 0.967 78 V CB 0.567 32.369 31.823 -0.035 0.000 1.036 78 V HN 0.748 nan 8.190 nan 0.000 0.481 79 R N 3.739 124.175 120.500 -0.107 0.000 2.119 79 R HA 0.101 4.441 4.340 -0.000 0.000 0.222 79 R C -0.040 176.315 176.300 0.092 0.000 1.088 79 R CA 1.061 57.140 56.100 -0.035 0.000 0.984 79 R CB 0.156 30.416 30.300 -0.068 0.000 0.884 79 R HN 0.833 nan 8.270 nan 0.000 0.447 80 Y N -3.035 117.272 120.300 0.011 0.000 2.774 80 Y HA 0.331 4.881 4.550 -0.000 0.000 0.346 80 Y C -1.175 174.734 175.900 0.015 0.000 1.222 80 Y CA -1.641 56.465 58.100 0.011 0.000 1.088 80 Y CB 0.819 39.285 38.460 0.009 0.000 1.354 80 Y HN -0.102 nan 8.280 nan 0.000 0.455 81 T N -0.536 114.159 114.554 0.235 0.000 2.861 81 T HA 0.677 5.026 4.350 -0.000 0.000 0.287 81 T C -1.232 173.589 174.700 0.202 0.000 1.003 81 T CA -0.803 61.391 62.100 0.157 0.000 0.977 81 T CB 2.050 70.967 68.868 0.081 0.000 0.996 81 T HN 0.755 nan 8.240 nan 0.000 0.448 82 Q N 1.597 121.511 119.800 0.190 0.000 2.337 82 Q HA 0.724 5.063 4.340 -0.000 0.000 0.266 82 Q C -1.164 174.910 176.000 0.122 0.000 1.023 82 Q CA -1.127 54.764 55.803 0.147 0.000 0.829 82 Q CB 2.741 31.583 28.738 0.173 0.000 1.306 82 Q HN 0.636 nan 8.270 nan 0.000 0.449 83 V N 1.621 121.594 119.914 0.099 0.000 2.709 83 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 83 V C -1.344 174.833 176.094 0.139 0.000 1.062 83 V CA -0.893 61.476 62.300 0.114 0.000 0.901 83 V CB 2.269 34.138 31.823 0.077 0.000 1.003 83 V HN 0.743 nan 8.190 nan 0.000 0.425 84 W N 5.002 126.289 121.300 -0.020 0.000 2.463 84 W HA 0.642 5.302 4.660 -0.000 0.000 0.316 84 W C 0.065 176.504 176.519 -0.133 0.000 1.004 84 W CA -0.761 56.531 57.345 -0.090 0.000 1.309 84 W CB 1.747 31.163 29.460 -0.073 0.000 1.288 84 W HN 0.718 nan 8.180 nan 0.000 0.423 85 S N 4.164 119.957 115.700 0.155 0.000 2.690 85 S HA 0.670 5.140 4.470 -0.000 0.000 0.291 85 S C -0.689 173.881 174.600 -0.050 0.000 1.138 85 S CA -0.428 57.831 58.200 0.098 0.000 1.013 85 S CB 2.402 65.654 63.200 0.087 0.000 1.053 85 S HN 0.477 nan 8.310 nan 0.000 0.539 86 H N 0.132 119.314 119.070 0.187 0.000 2.768 86 H HA 0.550 5.106 4.556 -0.000 0.000 0.371 86 H C -1.556 173.835 175.328 0.105 0.000 1.151 86 H CA -0.513 55.629 56.048 0.157 0.000 1.165 86 H CB 2.116 31.949 29.762 0.118 0.000 1.722 86 H HN 0.698 nan 8.280 nan 0.000 0.543 87 D N 2.440 122.964 120.400 0.207 0.000 2.479 87 D HA 0.229 4.869 4.640 -0.000 0.000 0.246 87 D C -1.220 175.155 176.300 0.125 0.000 1.336 87 D CA -0.416 53.667 54.000 0.138 0.000 0.967 87 D CB 1.458 42.316 40.800 0.096 0.000 1.275 87 D HN 0.169 nan 8.370 nan 0.000 0.577 88 V N 3.334 123.318 119.914 0.116 0.000 2.357 88 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 88 V C 0.486 176.637 176.094 0.096 0.000 1.018 88 V CA -0.595 61.767 62.300 0.103 0.000 0.841 88 V CB 1.592 33.472 31.823 0.096 0.000 0.991 88 V HN 0.499 nan 8.190 nan 0.000 0.437 89 T N 6.835 121.441 114.554 0.087 0.000 2.727 89 T HA 0.513 4.863 4.350 -0.000 0.000 0.298 89 T C -0.178 174.578 174.700 0.093 0.000 0.942 89 T CA -0.111 62.041 62.100 0.087 0.000 0.997 89 T CB 0.228 69.135 68.868 0.066 0.000 0.917 89 T HN 0.280 nan 8.240 nan 0.000 0.487 90 I N 4.132 124.778 120.570 0.126 0.000 2.378 90 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 90 I C 0.163 176.384 176.117 0.173 0.000 0.992 90 I CA -0.955 60.427 61.300 0.136 0.000 1.154 90 I CB 1.709 39.789 38.000 0.133 0.000 1.315 90 I HN 0.292 nan 8.210 nan 0.000 0.448 91 V N 6.135 126.123 119.914 0.123 0.000 2.461 91 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 91 V C 1.436 177.615 176.094 0.141 0.000 1.047 91 V CA -0.201 62.160 62.300 0.101 0.000 0.955 91 V CB 1.251 33.110 31.823 0.060 0.000 0.988 91 V HN 0.964 nan 8.190 nan 0.000 0.471 92 A N 4.578 127.480 122.820 0.137 0.000 1.978 92 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 92 A C 1.519 179.178 177.584 0.126 0.000 1.170 92 A CA 1.890 54.043 52.037 0.195 0.000 0.636 92 A CB -0.382 18.655 19.000 0.062 0.000 0.810 92 A HN 0.941 nan 8.150 nan 0.000 0.448 93 N N -0.032 118.712 118.700 0.074 0.000 2.273 93 N HA 0.035 4.775 4.740 -0.000 0.000 0.231 93 N C 0.157 175.693 175.510 0.043 0.000 1.134 93 N CA 0.552 53.632 53.050 0.050 0.000 0.856 93 N CB -0.118 38.388 38.487 0.032 0.000 1.068 93 N HN 0.410 nan 8.380 nan 0.000 0.510 94 S N 0.520 116.250 115.700 0.051 0.000 2.632 94 S HA 0.322 4.792 4.470 -0.000 0.000 0.267 94 S C 0.564 175.182 174.600 0.030 0.000 1.276 94 S CA -0.472 57.751 58.200 0.039 0.000 0.998 94 S CB 0.890 64.117 63.200 0.045 0.000 0.953 94 S HN 0.331 nan 8.310 nan 0.000 0.547 95 T N -1.506 113.062 114.554 0.024 0.000 2.913 95 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 95 T C 0.856 175.564 174.700 0.014 0.000 1.029 95 T CA -0.457 61.653 62.100 0.016 0.000 1.104 95 T CB 0.862 69.739 68.868 0.014 0.000 0.964 95 T HN 0.829 nan 8.240 nan 0.000 0.532 96 E N 1.378 121.581 120.200 0.005 0.000 2.110 96 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 96 E C 2.337 178.938 176.600 0.003 0.000 0.988 96 E CA 1.067 57.465 56.400 -0.003 0.000 0.804 96 E CB -0.514 29.178 29.700 -0.013 0.000 0.745 96 E HN 0.858 nan 8.360 nan 0.000 0.458 97 A N 1.001 123.825 122.820 0.008 0.000 1.884 97 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 97 A C 2.362 179.959 177.584 0.022 0.000 1.197 97 A CA 2.695 54.740 52.037 0.013 0.000 0.637 97 A CB -1.104 17.904 19.000 0.012 0.000 0.827 97 A HN 0.489 nan 8.150 nan 0.000 0.450 98 S N -0.307 115.407 115.700 0.023 0.000 2.383 98 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 98 S C 2.003 176.627 174.600 0.039 0.000 1.026 98 S CA 1.266 59.483 58.200 0.030 0.000 0.981 98 S CB -0.451 62.766 63.200 0.028 0.000 0.818 98 S HN 0.641 nan 8.310 nan 0.000 0.472 99 R N 1.143 121.664 120.500 0.036 0.000 2.073 99 R HA 0.096 4.436 4.340 -0.000 0.000 0.229 99 R C 2.450 178.791 176.300 0.068 0.000 1.120 99 R CA 1.357 57.483 56.100 0.044 0.000 0.967 99 R CB -0.327 29.985 30.300 0.019 0.000 0.862 99 R HN 0.399 nan 8.270 nan 0.000 0.436 100 K N 1.090 121.520 120.400 0.049 0.000 2.097 100 K HA -0.094 4.225 4.320 -0.000 0.000 0.206 100 K C 2.110 178.784 176.600 0.123 0.000 1.049 100 K CA 1.854 58.188 56.287 0.079 0.000 0.933 100 K CB -0.444 32.075 32.500 0.032 0.000 0.717 100 K HN 0.004 nan 8.250 nan 0.000 0.442 101 S N -0.228 115.518 115.700 0.076 0.000 2.356 101 S HA -0.129 4.340 4.470 -0.000 0.000 0.223 101 S C 1.851 176.487 174.600 0.060 0.000 1.032 101 S CA 1.319 59.555 58.200 0.060 0.000 1.005 101 S CB -0.445 62.778 63.200 0.040 0.000 0.867 101 S HN 0.402 nan 8.310 nan 0.000 0.449 102 L N 0.510 121.775 121.223 0.071 0.000 2.056 102 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 102 L C 2.102 179.013 176.870 0.068 0.000 1.078 102 L CA 2.073 56.951 54.840 0.063 0.000 0.749 102 L CB -1.036 41.064 42.059 0.068 0.000 0.901 102 L HN 0.541 nan 8.230 nan 0.000 0.433 103 Y N 0.433 120.731 120.300 -0.003 0.000 2.097 103 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 103 Y C 2.261 178.152 175.900 -0.014 0.000 1.152 103 Y CA 2.212 60.302 58.100 -0.016 0.000 1.136 103 Y CB -0.419 38.025 38.460 -0.028 0.000 0.975 103 Y HN 0.307 nan 8.280 nan 0.000 0.498 104 D N 0.233 120.617 120.400 -0.026 0.000 2.117 104 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 104 D C 2.309 178.529 176.300 -0.133 0.000 0.987 104 D CA 1.693 55.635 54.000 -0.095 0.000 0.829 104 D CB -0.383 40.441 40.800 0.039 0.000 0.961 104 D HN 0.421 nan 8.370 nan 0.000 0.460 105 L N 0.627 121.808 121.223 -0.071 0.000 2.093 105 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 105 L C 2.487 179.314 176.870 -0.072 0.000 1.085 105 L CA 1.058 55.867 54.840 -0.052 0.000 0.755 105 L CB -0.474 41.576 42.059 -0.015 0.000 0.904 105 L HN 0.011 nan 8.230 nan 0.000 0.435 106 T N -0.937 113.553 114.554 -0.106 0.000 2.857 106 T HA -0.188 4.161 4.350 -0.000 0.000 0.266 106 T C 1.913 176.516 174.700 -0.162 0.000 1.048 106 T CA 0.981 63.022 62.100 -0.098 0.000 1.139 106 T CB -0.063 68.756 68.868 -0.082 0.000 0.874 106 T HN 0.222 nan 8.240 nan 0.000 0.455 107 K N 0.997 121.204 120.400 -0.322 0.000 2.063 107 K HA -0.121 4.198 4.320 -0.000 0.000 0.208 107 K C 2.677 179.180 176.600 -0.162 0.000 1.048 107 K CA 1.499 57.596 56.287 -0.316 0.000 0.928 107 K CB -0.340 31.873 32.500 -0.479 0.000 0.713 107 K HN 0.238 nan 8.250 nan 0.000 0.442 108 S N 0.867 116.491 115.700 -0.126 0.000 2.356 108 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 108 S C 1.974 176.552 174.600 -0.036 0.000 1.032 108 S CA 1.244 59.405 58.200 -0.065 0.000 1.005 108 S CB -0.362 62.809 63.200 -0.049 0.000 0.867 108 S HN 0.367 nan 8.310 nan 0.000 0.449 109 L N 1.789 122.996 121.223 -0.026 0.000 1.990 109 L HA -0.068 4.272 4.340 -0.000 0.000 0.213 109 L C 2.321 179.214 176.870 0.039 0.000 1.072 109 L CA 1.998 56.845 54.840 0.012 0.000 0.755 109 L CB -0.993 41.083 42.059 0.028 0.000 0.889 109 L HN 0.253 nan 8.230 nan 0.000 0.432 110 V N -0.033 119.899 119.914 0.031 0.000 2.427 110 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 110 V C 2.719 178.825 176.094 0.021 0.000 1.051 110 V CA 1.447 63.781 62.300 0.057 0.000 1.048 110 V CB -1.248 30.563 31.823 -0.020 0.000 0.666 110 V HN 0.622 nan 8.190 nan 0.000 0.456 111 A N 0.293 123.102 122.820 -0.018 0.000 2.121 111 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 111 A C 1.554 179.141 177.584 0.005 0.000 1.154 111 A CA 1.230 53.257 52.037 -0.017 0.000 0.679 111 A CB -0.869 18.110 19.000 -0.035 0.000 0.795 111 A HN 0.637 nan 8.150 nan 0.000 0.458 112 T N -2.602 111.963 114.554 0.018 0.000 2.926 112 T HA 0.258 4.608 4.350 -0.000 0.000 0.307 112 T C 1.042 175.760 174.700 0.030 0.000 1.059 112 T CA 0.230 62.342 62.100 0.020 0.000 1.122 112 T CB 1.119 70.000 68.868 0.022 0.000 0.972 112 T HN 0.128 nan 8.240 nan 0.000 0.545 113 S N 1.484 117.198 115.700 0.022 0.000 2.419 113 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 113 S C 2.137 176.754 174.600 0.027 0.000 1.016 113 S CA 1.034 59.249 58.200 0.024 0.000 0.974 113 S CB -0.337 62.873 63.200 0.016 0.000 0.786 113 S HN 0.773 nan 8.310 nan 0.000 0.492 114 Q N 0.358 120.173 119.800 0.025 0.000 2.079 114 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 114 Q C 2.274 178.292 176.000 0.031 0.000 0.974 114 Q CA 1.243 57.059 55.803 0.022 0.000 0.840 114 Q CB -0.307 28.441 28.738 0.017 0.000 0.898 114 Q HN 0.378 nan 8.270 nan 0.000 0.430 115 V N 1.103 121.049 119.914 0.052 0.000 2.427 115 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 115 V C 2.169 178.324 176.094 0.101 0.000 1.051 115 V CA 1.979 64.329 62.300 0.083 0.000 1.048 115 V CB -0.464 31.442 31.823 0.138 0.000 0.666 115 V HN 0.409 nan 8.190 nan 0.000 0.456 116 E N 0.173 120.430 120.200 0.095 0.000 2.031 116 E HA -0.305 4.045 4.350 -0.000 0.000 0.193 116 E C 1.979 178.613 176.600 0.056 0.000 0.994 116 E CA 1.752 58.207 56.400 0.091 0.000 0.800 116 E CB -0.207 29.533 29.700 0.067 0.000 0.752 116 E HN 0.540 nan 8.360 nan 0.000 0.447 117 D N -0.194 120.227 120.400 0.035 0.000 2.182 117 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 117 D C 1.907 178.210 176.300 0.004 0.000 0.986 117 D CA 0.575 54.585 54.000 0.018 0.000 0.847 117 D CB -0.081 40.726 40.800 0.012 0.000 0.942 117 D HN 0.218 nan 8.370 nan 0.000 0.467 118 L N -0.197 121.026 121.223 0.001 0.000 2.023 118 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 118 L C 2.292 179.132 176.870 -0.050 0.000 1.073 118 L CA 1.378 56.201 54.840 -0.027 0.000 0.745 118 L CB -0.686 41.352 42.059 -0.035 0.000 0.900 118 L HN -0.088 nan 8.230 nan 0.000 0.435 119 V N -1.061 118.825 119.914 -0.046 0.000 2.358 119 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 119 V C 2.391 178.470 176.094 -0.026 0.000 1.047 119 V CA 1.555 63.806 62.300 -0.082 0.000 1.035 119 V CB -0.254 31.525 31.823 -0.074 0.000 0.658 119 V HN 0.355 nan 8.190 nan 0.000 0.452 120 V N 0.292 120.215 119.914 0.015 0.000 2.446 120 V HA -0.028 4.092 4.120 -0.000 0.000 0.244 120 V C 1.590 177.683 176.094 -0.002 0.000 1.039 120 V CA 1.606 63.918 62.300 0.019 0.000 1.045 120 V CB -0.498 31.349 31.823 0.040 0.000 0.681 120 V HN 0.582 nan 8.190 nan 0.000 0.459 121 N N -0.230 118.466 118.700 -0.006 0.000 2.184 121 N HA 0.285 5.025 4.740 -0.000 0.000 0.206 121 N C 0.613 176.110 175.510 -0.022 0.000 1.151 121 N CA 0.011 53.054 53.050 -0.012 0.000 0.878 121 N CB 1.135 39.620 38.487 -0.005 0.000 1.014 121 N HN 0.315 nan 8.380 nan 0.000 0.512 122 L N 0.154 121.357 121.223 -0.033 0.000 3.843 122 L HA -0.187 4.152 4.340 -0.000 0.000 0.411 122 L C -0.633 176.218 176.870 -0.032 0.000 1.205 122 L CA 0.179 54.994 54.840 -0.041 0.000 0.945 122 L CB -2.160 39.872 42.059 -0.044 0.000 1.929 122 L HN -0.108 nan 8.230 nan 0.000 0.934 123 V N 0.566 120.466 119.914 -0.024 0.000 2.432 123 V HA 0.347 4.466 4.120 -0.000 0.000 0.275 123 V C -1.458 174.625 176.094 -0.018 0.000 1.043 123 V CA -1.194 61.095 62.300 -0.017 0.000 0.925 123 V CB 1.277 33.094 31.823 -0.010 0.000 0.985 123 V HN -0.023 nan 8.190 nan 0.000 0.466 124 P HA 0.224 nan 4.420 nan 0.000 0.272 124 P C -0.133 177.161 177.300 -0.012 0.000 1.223 124 P CA -0.329 62.760 63.100 -0.018 0.000 0.784 124 P CB 0.534 32.224 31.700 -0.017 0.000 0.923 125 L N 0.811 122.028 121.223 -0.011 0.000 2.476 125 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 125 L C 1.064 177.932 176.870 -0.003 0.000 1.224 125 L CA 0.362 55.200 54.840 -0.004 0.000 0.821 125 L CB -0.768 41.289 42.059 -0.003 0.000 1.101 125 L HN 0.726 nan 8.230 nan 0.000 0.488 126 G N 1.130 109.930 108.800 -0.000 0.000 3.439 126 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.686 126 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.686 126 G C -0.879 174.021 174.900 -0.000 0.000 1.075 126 G CA -0.895 44.205 45.100 -0.000 0.000 0.926 126 G HN 0.445 nan 8.290 nan 0.000 0.485 127 R N 0.000 120.501 120.500 0.001 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 56.101 56.100 0.001 0.000 0.921 127 R CB 0.000 30.301 30.300 0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535