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 2vud_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 T N 2.855 117.391 114.554 -0.031 0.000 2.928 2 T HA 0.440 4.788 4.350 -0.003 0.000 0.305 2 T C -0.137 174.521 174.700 -0.069 0.000 1.035 2 T CA 0.293 62.364 62.100 -0.048 0.000 1.145 2 T CB 0.205 69.037 68.868 -0.059 0.000 0.963 2 T HN 0.518 nan 8.240 nan 0.000 0.545 3 Q N 0.657 120.412 119.800 -0.075 0.000 2.433 3 Q HA 0.549 4.887 4.340 -0.003 0.000 0.279 3 Q C 0.921 176.826 176.000 -0.158 0.000 1.105 3 Q CA -0.480 55.265 55.803 -0.096 0.000 0.815 3 Q CB 2.048 30.773 28.738 -0.022 0.000 1.403 3 Q HN 0.989 nan 8.270 nan 0.000 0.435 4 G N 0.032 108.670 108.800 -0.269 0.000 2.143 4 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.249 4 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.249 4 G C -0.276 174.274 174.900 -0.583 0.000 0.981 4 G CA 0.285 45.199 45.100 -0.311 0.000 0.665 4 G HN 0.318 nan 8.290 nan 0.000 0.528 5 V N 0.445 119.875 119.914 -0.807 0.000 2.448 5 V HA 0.830 4.949 4.120 -0.003 0.000 0.295 5 V C -0.432 175.174 176.094 -0.813 0.000 1.025 5 V CA -0.749 61.191 62.300 -0.601 0.000 0.859 5 V CB 1.343 32.998 31.823 -0.280 0.000 0.988 5 V HN 0.250 nan 8.190 nan 0.000 0.431 6 F N 1.048 120.978 119.950 -0.033 0.000 2.578 6 F HA 0.594 5.119 4.527 -0.004 0.000 0.311 6 F C 0.359 176.091 175.800 -0.114 0.000 1.094 6 F CA -0.755 57.220 58.000 -0.041 0.000 0.923 6 F CB 2.273 41.257 39.000 -0.027 0.000 1.230 6 F HN 0.258 nan 8.300 nan 0.000 0.450 7 T N 4.264 118.873 114.554 0.092 0.000 2.770 7 T HA 0.588 4.937 4.350 -0.003 0.000 0.297 7 T C -0.343 174.280 174.700 -0.127 0.000 0.997 7 T CA -0.389 61.691 62.100 -0.035 0.000 0.949 7 T CB 0.342 69.205 68.868 -0.008 0.000 0.941 7 T HN 0.160 nan 8.240 nan 0.000 0.457 8 L N 5.329 126.350 121.223 -0.338 0.000 2.416 8 L HA 0.508 4.847 4.340 -0.003 0.000 0.262 8 L C -1.796 174.865 176.870 -0.348 0.000 1.093 8 L CA -2.239 52.230 54.840 -0.619 0.000 0.801 8 L CB 0.025 41.445 42.059 -1.065 0.000 1.191 8 L HN 0.364 nan 8.230 nan 0.000 0.459 9 P HA 0.090 nan 4.420 nan 0.000 0.266 9 P C -0.976 176.238 177.300 -0.144 0.000 1.195 9 P CA -0.380 62.636 63.100 -0.139 0.000 0.768 9 P CB 0.437 32.106 31.700 -0.052 0.000 0.838 10 A N 3.329 126.102 122.820 -0.079 0.000 2.462 10 A HA 0.114 4.433 4.320 -0.003 0.000 0.243 10 A C 0.860 178.422 177.584 -0.036 0.000 1.076 10 A CA -0.166 51.836 52.037 -0.058 0.000 0.773 10 A CB -0.689 18.290 19.000 -0.034 0.000 1.010 10 A HN 0.717 nan 8.150 nan 0.000 0.493 11 N N 0.047 118.734 118.700 -0.021 0.000 2.740 11 N HA -0.129 4.609 4.740 -0.003 0.000 0.248 11 N C -0.565 174.950 175.510 0.009 0.000 1.062 11 N CA 1.648 54.697 53.050 -0.000 0.000 0.704 11 N CB -1.561 36.926 38.487 -0.000 0.000 0.968 11 N HN 0.719 nan 8.380 nan 0.000 0.547 12 T N 0.566 115.127 114.554 0.011 0.000 2.848 12 T HA 0.347 4.695 4.350 -0.003 0.000 0.285 12 T C 0.600 175.361 174.700 0.102 0.000 0.995 12 T CA -0.717 61.401 62.100 0.029 0.000 0.970 12 T CB 1.998 70.848 68.868 -0.030 0.000 0.976 12 T HN 0.035 nan 8.240 nan 0.000 0.441 13 R N 2.166 122.723 120.500 0.094 0.000 2.537 13 R HA 0.489 4.827 4.340 -0.003 0.000 0.280 13 R C -0.562 175.859 176.300 0.202 0.000 1.058 13 R CA -0.064 56.086 56.100 0.083 0.000 1.057 13 R CB 0.246 30.562 30.300 0.027 0.000 0.973 13 R HN 0.660 nan 8.270 nan 0.000 0.438 14 F N -1.834 118.126 119.950 0.016 0.000 2.613 14 F HA 0.638 5.163 4.527 -0.002 0.000 0.310 14 F C -0.316 175.524 175.800 0.067 0.000 1.085 14 F CA -1.338 56.703 58.000 0.069 0.000 0.945 14 F CB 1.141 40.158 39.000 0.029 0.000 1.298 14 F HN 0.476 nan 8.300 nan 0.000 0.455 15 G N 0.960 109.863 108.800 0.171 0.000 2.367 15 G HA2 0.564 4.522 3.960 -0.003 0.000 0.314 15 G HA3 0.564 4.522 3.960 -0.003 0.000 0.314 15 G C -1.868 173.154 174.900 0.203 0.000 1.130 15 G CA -1.008 44.132 45.100 0.067 0.000 0.864 15 G HN 1.038 nan 8.290 nan 0.000 0.486 16 V N 1.590 121.582 119.914 0.130 0.000 2.577 16 V HA 0.795 4.914 4.120 -0.003 0.000 0.303 16 V C -0.636 175.516 176.094 0.096 0.000 1.042 16 V CA -0.370 62.063 62.300 0.221 0.000 0.872 16 V CB 2.161 34.191 31.823 0.346 0.000 0.998 16 V HN 0.831 nan 8.190 nan 0.000 0.423 17 T N 6.111 120.683 114.554 0.031 0.000 2.928 17 T HA 0.794 5.142 4.350 -0.003 0.000 0.296 17 T C -0.493 174.028 174.700 -0.299 0.000 1.000 17 T CA -0.067 61.891 62.100 -0.236 0.000 0.989 17 T CB 1.580 70.305 68.868 -0.239 0.000 1.005 17 T HN 1.115 nan 8.240 nan 0.000 0.442 18 A N 3.014 125.531 122.820 -0.505 0.000 2.337 18 A HA 0.928 5.247 4.320 -0.003 0.000 0.329 18 A C -1.188 176.078 177.584 -0.529 0.000 1.146 18 A CA -0.643 51.209 52.037 -0.308 0.000 0.800 18 A CB 0.628 19.613 19.000 -0.025 0.000 1.220 18 A HN 0.701 nan 8.150 nan 0.000 0.472 19 F N 0.568 120.527 119.950 0.016 0.000 2.579 19 F HA 0.740 5.266 4.527 -0.002 0.000 0.324 19 F C 0.564 176.379 175.800 0.026 0.000 1.058 19 F CA -0.460 57.545 58.000 0.009 0.000 0.944 19 F CB 2.454 41.462 39.000 0.015 0.000 1.245 19 F HN 0.702 nan 8.300 nan 0.000 0.477 20 A N 1.561 124.506 122.820 0.209 0.000 2.356 20 A HA 0.713 5.031 4.320 -0.003 0.000 0.310 20 A C -1.053 176.591 177.584 0.100 0.000 1.075 20 A CA -0.665 51.446 52.037 0.124 0.000 0.746 20 A CB 0.901 19.950 19.000 0.081 0.000 1.221 20 A HN 0.774 nan 8.150 nan 0.000 0.443 21 N N 1.237 119.981 118.700 0.073 0.000 2.697 21 N HA 0.325 5.063 4.740 -0.003 0.000 0.253 21 N C -1.247 174.280 175.510 0.029 0.000 1.604 21 N CA 0.037 53.115 53.050 0.046 0.000 0.772 21 N CB 1.442 39.953 38.487 0.039 0.000 1.267 21 N HN 0.626 nan 8.380 nan 0.000 0.510 22 S N -0.638 115.078 115.700 0.026 0.000 2.587 22 S HA 0.259 4.727 4.470 -0.003 0.000 0.269 22 S C 0.680 175.289 174.600 0.014 0.000 1.154 22 S CA -0.355 57.853 58.200 0.014 0.000 0.824 22 S CB 0.883 64.088 63.200 0.010 0.000 1.118 22 S HN 0.221 nan 8.310 nan 0.000 0.462 23 S N 1.237 116.942 115.700 0.007 0.000 2.527 23 S HA 0.273 4.742 4.470 -0.003 0.000 0.222 23 S C 0.956 175.561 174.600 0.009 0.000 0.985 23 S CA 0.332 58.537 58.200 0.008 0.000 0.921 23 S CB -0.509 62.694 63.200 0.005 0.000 0.772 23 S HN 1.089 nan 8.310 nan 0.000 0.529 24 G N 1.012 109.817 108.800 0.008 0.000 2.400 24 G HA2 0.477 4.435 3.960 -0.003 0.000 0.301 24 G HA3 0.477 4.435 3.960 -0.003 0.000 0.301 24 G C -0.560 174.350 174.900 0.017 0.000 1.154 24 G CA -0.585 44.521 45.100 0.009 0.000 0.852 24 G HN 0.200 nan 8.290 nan 0.000 0.511 25 T N 2.974 117.539 114.554 0.018 0.000 2.817 25 T HA 0.145 4.494 4.350 -0.003 0.000 0.295 25 T C 0.188 174.906 174.700 0.030 0.000 0.958 25 T CA 0.104 62.219 62.100 0.025 0.000 1.157 25 T CB 0.677 69.558 68.868 0.022 0.000 0.898 25 T HN 0.385 nan 8.240 nan 0.000 0.536 26 Q N 2.535 122.360 119.800 0.041 0.000 2.243 26 Q HA 0.373 4.711 4.340 -0.003 0.000 0.252 26 Q C -0.235 175.801 176.000 0.061 0.000 0.909 26 Q CA -0.233 55.601 55.803 0.051 0.000 0.922 26 Q CB 1.547 30.325 28.738 0.066 0.000 1.215 26 Q HN 0.543 nan 8.270 nan 0.000 0.427 27 T N 1.683 116.270 114.554 0.055 0.000 2.791 27 T HA 0.436 4.785 4.350 -0.003 0.000 0.288 27 T C -0.303 174.433 174.700 0.059 0.000 0.999 27 T CA -0.455 61.676 62.100 0.052 0.000 0.952 27 T CB 0.993 69.878 68.868 0.028 0.000 0.938 27 T HN 0.212 nan 8.240 nan 0.000 0.444 28 V N 5.019 124.981 119.914 0.082 0.000 2.384 28 V HA 0.456 4.574 4.120 -0.003 0.000 0.287 28 V C -0.321 175.757 176.094 -0.026 0.000 1.020 28 V CA -1.003 61.349 62.300 0.086 0.000 0.850 28 V CB 1.328 33.283 31.823 0.219 0.000 0.987 28 V HN 0.742 nan 8.190 nan 0.000 0.436 29 N N 3.383 122.068 118.700 -0.026 0.000 2.372 29 N HA 0.553 5.291 4.740 -0.003 0.000 0.291 29 N C -0.832 174.654 175.510 -0.039 0.000 1.024 29 N CA -0.332 52.672 53.050 -0.078 0.000 0.873 29 N CB 2.387 40.845 38.487 -0.047 0.000 1.206 29 N HN 0.381 nan 8.380 nan 0.000 0.486 30 V N 3.103 122.970 119.914 -0.079 0.000 2.357 30 V HA 0.422 4.540 4.120 -0.003 0.000 0.284 30 V C -0.181 175.923 176.094 0.017 0.000 1.018 30 V CA -0.766 61.543 62.300 0.015 0.000 0.841 30 V CB 1.005 32.859 31.823 0.051 0.000 0.991 30 V HN 0.391 nan 8.190 nan 0.000 0.437 31 L N 5.717 126.965 121.223 0.042 0.000 2.295 31 L HA 0.640 4.978 4.340 -0.003 0.000 0.285 31 L C -0.194 176.707 176.870 0.053 0.000 1.035 31 L CA -0.215 54.643 54.840 0.029 0.000 0.806 31 L CB 1.829 43.894 42.059 0.009 0.000 1.214 31 L HN 0.381 nan 8.230 nan 0.000 0.426 32 V N 3.193 123.137 119.914 0.050 0.000 2.444 32 V HA 0.372 4.490 4.120 -0.003 0.000 0.294 32 V C 0.285 176.391 176.094 0.020 0.000 1.022 32 V CA -0.725 61.609 62.300 0.056 0.000 0.850 32 V CB 1.369 33.256 31.823 0.107 0.000 0.992 32 V HN 0.858 nan 8.190 nan 0.000 0.426 33 N N 4.901 123.603 118.700 0.002 0.000 2.727 33 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 33 N C 0.680 176.185 175.510 -0.007 0.000 1.048 33 N CA 1.126 54.172 53.050 -0.007 0.000 0.714 33 N CB -0.908 37.576 38.487 -0.005 0.000 0.959 33 N HN 0.919 nan 8.380 nan 0.000 0.544 34 N N -2.084 116.612 118.700 -0.008 0.000 2.828 34 N HA -0.203 4.535 4.740 -0.003 0.000 0.248 34 N C -1.210 174.295 175.510 -0.008 0.000 1.044 34 N CA 1.461 54.505 53.050 -0.010 0.000 0.851 34 N CB -0.618 37.862 38.487 -0.013 0.000 1.136 34 N HN 0.622 nan 8.380 nan 0.000 0.572 35 E N 0.333 120.530 120.200 -0.005 0.000 2.248 35 E HA 0.314 4.663 4.350 -0.003 0.000 0.267 35 E C -0.219 176.376 176.600 -0.009 0.000 0.877 35 E CA -0.375 56.020 56.400 -0.008 0.000 0.759 35 E CB 1.267 30.962 29.700 -0.008 0.000 1.182 35 E HN -0.057 nan 8.360 nan 0.000 0.418 36 T N 1.921 116.463 114.554 -0.020 0.000 2.867 36 T HA 0.203 4.551 4.350 -0.003 0.000 0.297 36 T C 0.878 175.554 174.700 -0.039 0.000 0.989 36 T CA 0.461 62.541 62.100 -0.034 0.000 1.159 36 T CB 0.611 69.451 68.868 -0.048 0.000 0.928 36 T HN 0.566 nan 8.240 nan 0.000 0.538 37 A N 2.647 125.441 122.820 -0.044 0.000 2.127 37 A HA 0.734 5.052 4.320 -0.003 0.000 0.204 37 A C 0.933 178.460 177.584 -0.096 0.000 1.243 37 A CA 0.329 52.339 52.037 -0.045 0.000 0.887 37 A CB 0.511 19.509 19.000 -0.004 0.000 0.933 37 A HN 0.947 nan 8.150 nan 0.000 0.479 38 A N -1.176 121.546 122.820 -0.163 0.000 2.520 38 A HA 0.671 4.990 4.320 -0.003 0.000 0.298 38 A C -0.622 176.647 177.584 -0.524 0.000 1.051 38 A CA 0.115 51.950 52.037 -0.336 0.000 0.690 38 A CB 1.136 19.922 19.000 -0.357 0.000 1.281 38 A HN 0.436 nan 8.150 nan 0.000 0.402 39 T N 1.146 115.314 114.554 -0.643 0.000 2.952 39 T HA 0.739 5.087 4.350 -0.003 0.000 0.305 39 T C -1.823 172.545 174.700 -0.552 0.000 1.064 39 T CA -0.258 61.507 62.100 -0.558 0.000 1.008 39 T CB 0.266 68.998 68.868 -0.227 0.000 1.078 39 T HN 0.570 nan 8.240 nan 0.000 0.459 40 F N 1.777 121.726 119.950 -0.000 0.000 2.565 40 F HA 0.784 5.309 4.527 -0.003 0.000 0.313 40 F C 0.292 176.091 175.800 -0.002 0.000 1.091 40 F CA -0.915 57.080 58.000 -0.008 0.000 0.915 40 F CB 2.478 41.467 39.000 -0.019 0.000 1.208 40 F HN 0.451 nan 8.300 nan 0.000 0.453 41 S N 0.239 116.050 115.700 0.186 0.000 2.546 41 S HA 0.944 5.413 4.470 -0.003 0.000 0.274 41 S C -0.460 174.187 174.600 0.078 0.000 1.121 41 S CA -0.774 57.488 58.200 0.103 0.000 0.887 41 S CB 2.311 65.549 63.200 0.064 0.000 1.094 41 S HN 1.182 nan 8.310 nan 0.000 0.474 42 G N 1.167 110.003 108.800 0.059 0.000 2.340 42 G HA2 0.434 4.392 3.960 -0.003 0.000 0.298 42 G HA3 0.434 4.392 3.960 -0.003 0.000 0.298 42 G C -2.473 172.450 174.900 0.038 0.000 1.498 42 G CA -0.556 44.569 45.100 0.041 0.000 0.847 42 G HN 0.497 nan 8.290 nan 0.000 0.594 43 Q N 0.116 119.935 119.800 0.031 0.000 2.340 43 Q HA 0.746 5.085 4.340 -0.003 0.000 0.268 43 Q C -1.212 174.806 176.000 0.029 0.000 1.031 43 Q CA -0.649 55.171 55.803 0.029 0.000 0.804 43 Q CB 1.877 30.628 28.738 0.023 0.000 1.286 43 Q HN 0.933 nan 8.270 nan 0.000 0.448 44 S N 1.314 117.034 115.700 0.034 0.000 2.535 44 S HA 0.409 4.877 4.470 -0.003 0.000 0.272 44 S C -0.308 174.313 174.600 0.035 0.000 1.149 44 S CA -0.082 58.139 58.200 0.035 0.000 0.888 44 S CB 1.166 64.394 63.200 0.046 0.000 1.110 44 S HN 0.650 nan 8.310 nan 0.000 0.463 45 T N 0.741 115.311 114.554 0.028 0.000 3.176 45 T HA 0.371 4.719 4.350 -0.003 0.000 0.263 45 T C 0.171 174.885 174.700 0.023 0.000 1.021 45 T CA -0.268 61.846 62.100 0.024 0.000 0.905 45 T CB -0.778 68.099 68.868 0.016 0.000 1.057 45 T HN 0.551 nan 8.240 nan 0.000 0.558 46 N N 1.550 120.269 118.700 0.031 0.000 2.365 46 N HA 0.253 4.991 4.740 -0.003 0.000 0.257 46 N C -0.116 175.422 175.510 0.046 0.000 1.287 46 N CA -0.503 52.565 53.050 0.030 0.000 0.882 46 N CB 0.374 38.877 38.487 0.026 0.000 1.250 46 N HN 0.169 nan 8.380 nan 0.000 0.507 47 N N 0.862 119.602 118.700 0.067 0.000 2.747 47 N HA -0.202 4.537 4.740 -0.003 0.000 0.249 47 N C -0.612 175.024 175.510 0.209 0.000 1.107 47 N CA 0.609 53.729 53.050 0.117 0.000 0.707 47 N CB -1.002 37.498 38.487 0.020 0.000 1.054 47 N HN 0.468 nan 8.380 nan 0.000 0.555 48 A N -0.482 122.422 122.820 0.140 0.000 2.477 48 A HA 0.393 4.711 4.320 -0.003 0.000 0.246 48 A C 0.682 178.315 177.584 0.081 0.000 1.078 48 A CA -0.088 52.010 52.037 0.101 0.000 0.770 48 A CB 0.601 19.630 19.000 0.047 0.000 1.011 48 A HN 0.309 nan 8.150 nan 0.000 0.494 49 V N 5.208 125.119 119.914 -0.006 0.000 2.341 49 V HA -0.027 4.092 4.120 -0.003 0.000 0.248 49 V C 1.456 177.412 176.094 -0.230 0.000 1.107 49 V CA 0.836 62.992 62.300 -0.240 0.000 1.069 49 V CB -0.814 30.858 31.823 -0.252 0.000 1.177 49 V HN 0.809 nan 8.190 nan 0.000 0.492 50 I N 1.572 122.005 120.570 -0.229 0.000 3.176 50 I HA 0.428 4.596 4.170 -0.003 0.000 0.275 50 I C 0.891 176.826 176.117 -0.303 0.000 1.298 50 I CA 0.751 61.953 61.300 -0.163 0.000 1.445 50 I CB -0.124 37.851 38.000 -0.041 0.000 1.075 50 I HN 0.582 nan 8.210 nan 0.000 0.482 51 G N -0.206 108.206 108.800 -0.646 0.000 2.429 51 G HA2 0.416 4.375 3.960 -0.003 0.000 0.300 51 G HA3 0.416 4.375 3.960 -0.003 0.000 0.300 51 G C -1.338 172.816 174.900 -1.243 0.000 1.598 51 G CA -0.149 44.302 45.100 -1.081 0.000 0.863 51 G HN 0.067 nan 8.290 nan 0.000 0.614 52 T N 0.212 114.318 114.554 -0.745 0.000 3.032 52 T HA 0.715 5.064 4.350 -0.003 0.000 0.312 52 T C -1.021 173.601 174.700 -0.130 0.000 1.078 52 T CA -0.367 61.486 62.100 -0.412 0.000 1.028 52 T CB 1.667 70.369 68.868 -0.276 0.000 1.091 52 T HN 0.627 nan 8.240 nan 0.000 0.457 53 Q N 2.068 121.875 119.800 0.012 0.000 2.456 53 Q HA 0.587 4.926 4.340 -0.003 0.000 0.284 53 Q C -1.437 174.528 176.000 -0.057 0.000 1.061 53 Q CA -1.036 54.791 55.803 0.040 0.000 0.799 53 Q CB 2.902 31.737 28.738 0.162 0.000 1.445 53 Q HN 0.515 nan 8.270 nan 0.000 0.411 54 V N 2.826 122.679 119.914 -0.101 0.000 2.370 54 V HA 0.481 4.600 4.120 -0.003 0.000 0.279 54 V C -0.349 175.578 176.094 -0.278 0.000 1.029 54 V CA -0.296 61.891 62.300 -0.189 0.000 0.870 54 V CB 0.929 32.685 31.823 -0.112 0.000 0.984 54 V HN 0.513 nan 8.190 nan 0.000 0.451 55 L N 3.860 124.741 121.223 -0.569 0.000 2.323 55 L HA 0.626 4.964 4.340 -0.003 0.000 0.265 55 L C -0.112 176.477 176.870 -0.469 0.000 1.012 55 L CA -0.713 53.788 54.840 -0.565 0.000 0.820 55 L CB 2.158 43.790 42.059 -0.711 0.000 1.334 55 L HN 0.499 nan 8.230 nan 0.000 0.427 56 N N -0.084 118.530 118.700 -0.143 0.000 2.421 56 N HA 0.101 4.839 4.740 -0.003 0.000 0.285 56 N C 0.728 176.364 175.510 0.210 0.000 1.027 56 N CA -0.046 53.024 53.050 0.033 0.000 0.918 56 N CB 1.960 40.453 38.487 0.011 0.000 1.152 56 N HN 0.712 nan 8.380 nan 0.000 0.485 57 S N 2.012 117.874 115.700 0.270 0.000 2.474 57 S HA 0.072 4.541 4.470 -0.003 0.000 0.235 57 S C 1.221 175.848 174.600 0.045 0.000 0.997 57 S CA 0.585 58.873 58.200 0.147 0.000 0.949 57 S CB -0.630 62.516 63.200 -0.090 0.000 0.766 57 S HN 1.005 nan 8.310 nan 0.000 0.517 58 G N 1.202 110.025 108.800 0.038 0.000 2.698 58 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.233 58 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.233 58 G C 0.725 175.621 174.900 -0.007 0.000 1.352 58 G CA 0.598 45.706 45.100 0.014 0.000 0.879 58 G HN 1.199 nan 8.290 nan 0.000 0.567 59 S N -0.923 114.772 115.700 -0.008 0.000 2.428 59 S HA -0.002 4.466 4.470 -0.003 0.000 0.230 59 S C 2.538 177.125 174.600 -0.022 0.000 1.014 59 S CA 2.185 60.377 58.200 -0.013 0.000 0.957 59 S CB -0.374 62.820 63.200 -0.009 0.000 0.784 59 S HN 2.166 nan 8.310 nan 0.000 0.499 60 S N 0.899 116.584 115.700 -0.025 0.000 2.421 60 S HA 0.389 4.858 4.470 -0.003 0.000 0.224 60 S C 1.926 176.493 174.600 -0.054 0.000 1.035 60 S CA 0.738 58.918 58.200 -0.033 0.000 0.953 60 S CB -1.069 62.114 63.200 -0.028 0.000 0.810 60 S HN 1.495 nan 8.310 nan 0.000 0.497 61 G N 1.450 110.207 108.800 -0.071 0.000 2.162 61 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.260 61 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.260 61 G C -0.011 174.798 174.900 -0.150 0.000 0.976 61 G CA 0.501 45.522 45.100 -0.132 0.000 0.655 61 G HN 0.762 nan 8.290 nan 0.000 0.533 62 K N 0.572 120.916 120.400 -0.094 0.000 2.312 62 K HA 0.514 4.832 4.320 -0.003 0.000 0.287 62 K C -0.312 176.240 176.600 -0.080 0.000 1.062 62 K CA -0.362 55.877 56.287 -0.080 0.000 0.934 62 K CB 0.736 33.206 32.500 -0.051 0.000 1.027 62 K HN 0.051 nan 8.250 nan 0.000 0.478 63 V N 4.942 124.803 119.914 -0.087 0.000 2.531 63 V HA 0.271 4.389 4.120 -0.003 0.000 0.301 63 V C -0.650 175.458 176.094 0.024 0.000 1.034 63 V CA -0.810 61.462 62.300 -0.048 0.000 0.865 63 V CB 1.506 33.208 31.823 -0.202 0.000 0.995 63 V HN 0.808 nan 8.190 nan 0.000 0.424 64 Q N 3.077 122.896 119.800 0.033 0.000 2.356 64 Q HA 0.734 5.073 4.340 -0.003 0.000 0.270 64 Q C -1.899 174.140 176.000 0.065 0.000 1.058 64 Q CA -0.516 55.292 55.803 0.009 0.000 0.802 64 Q CB 2.557 31.278 28.738 -0.027 0.000 1.303 64 Q HN 0.573 nan 8.270 nan 0.000 0.444 65 V N 4.100 124.062 119.914 0.079 0.000 2.417 65 V HA 0.386 4.505 4.120 -0.003 0.000 0.291 65 V C -0.649 175.487 176.094 0.070 0.000 1.024 65 V CA -0.487 61.882 62.300 0.116 0.000 0.861 65 V CB 1.642 33.591 31.823 0.210 0.000 0.985 65 V HN 0.800 nan 8.190 nan 0.000 0.436 66 Q N 3.257 123.092 119.800 0.058 0.000 2.353 66 Q HA 0.745 5.083 4.340 -0.003 0.000 0.268 66 Q C -1.500 174.531 176.000 0.052 0.000 1.045 66 Q CA -0.706 55.123 55.803 0.043 0.000 0.811 66 Q CB 3.097 31.847 28.738 0.020 0.000 1.305 66 Q HN 0.545 nan 8.270 nan 0.000 0.447 67 V N 1.634 121.580 119.914 0.054 0.000 2.588 67 V HA 0.644 4.762 4.120 -0.003 0.000 0.304 67 V C -0.557 175.559 176.094 0.037 0.000 1.042 67 V CA -0.529 61.805 62.300 0.057 0.000 0.877 67 V CB 1.822 33.689 31.823 0.074 0.000 0.996 67 V HN 0.921 nan 8.190 nan 0.000 0.425 68 S N 3.107 118.826 115.700 0.031 0.000 2.588 68 S HA 0.832 5.300 4.470 -0.003 0.000 0.275 68 S C -1.253 173.359 174.600 0.020 0.000 1.130 68 S CA -0.797 57.415 58.200 0.020 0.000 0.855 68 S CB 2.134 65.342 63.200 0.014 0.000 1.116 68 S HN 0.425 nan 8.310 nan 0.000 0.472 69 V N 3.101 123.023 119.914 0.012 0.000 2.349 69 V HA 0.474 4.593 4.120 -0.003 0.000 0.284 69 V C -0.236 175.863 176.094 0.008 0.000 1.014 69 V CA -0.795 61.512 62.300 0.011 0.000 0.826 69 V CB 0.323 32.149 31.823 0.006 0.000 1.009 69 V HN 1.038 nan 8.190 nan 0.000 0.431 70 N N 4.397 123.103 118.700 0.009 0.000 2.727 70 N HA -0.231 4.507 4.740 -0.003 0.000 0.249 70 N C 1.185 176.698 175.510 0.005 0.000 1.048 70 N CA 1.408 54.462 53.050 0.007 0.000 0.714 70 N CB -0.951 37.539 38.487 0.006 0.000 0.959 70 N HN 1.416 nan 8.380 nan 0.000 0.544 71 G N -0.682 108.121 108.800 0.005 0.000 2.258 71 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.233 71 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.233 71 G C 0.101 175.003 174.900 0.004 0.000 1.006 71 G CA 0.349 45.452 45.100 0.004 0.000 0.620 71 G HN 0.548 nan 8.290 nan 0.000 0.511 72 R N 1.884 122.386 120.500 0.003 0.000 2.216 72 R HA 0.493 4.831 4.340 -0.003 0.000 0.332 72 R C -2.477 173.826 176.300 0.004 0.000 1.056 72 R CA -1.726 54.375 56.100 0.002 0.000 0.901 72 R CB 0.812 31.111 30.300 -0.000 0.000 1.039 72 R HN 0.108 nan 8.270 nan 0.000 0.456 73 P HA 0.057 nan 4.420 nan 0.000 0.271 73 P C -0.921 176.384 177.300 0.009 0.000 1.220 73 P CA 0.042 63.148 63.100 0.010 0.000 0.768 73 P CB 1.258 32.965 31.700 0.011 0.000 0.848 74 S N 1.489 117.197 115.700 0.012 0.000 2.601 74 S HA 0.165 4.634 4.470 -0.003 0.000 0.271 74 S C -0.036 174.579 174.600 0.026 0.000 1.305 74 S CA -0.347 57.854 58.200 0.002 0.000 1.022 74 S CB 0.273 63.472 63.200 -0.000 0.000 0.940 74 S HN 0.461 nan 8.310 nan 0.000 0.525 75 D N 1.218 121.632 120.400 0.023 0.000 2.351 75 D HA 0.330 4.968 4.640 -0.003 0.000 0.251 75 D C -0.783 175.638 176.300 0.203 0.000 1.137 75 D CA 0.061 54.124 54.000 0.105 0.000 0.879 75 D CB 0.334 41.217 40.800 0.138 0.000 1.181 75 D HN 0.270 nan 8.370 nan 0.000 0.448 76 L N 3.245 124.582 121.223 0.190 0.000 2.334 76 L HA 0.635 4.973 4.340 -0.003 0.000 0.273 76 L C -0.407 176.562 176.870 0.166 0.000 1.013 76 L CA -1.256 53.700 54.840 0.192 0.000 0.816 76 L CB 1.734 43.858 42.059 0.108 0.000 1.278 76 L HN 0.249 nan 8.230 nan 0.000 0.431 77 V N -0.817 119.187 119.914 0.150 0.000 2.823 77 V HA 0.968 5.087 4.120 -0.003 0.000 0.312 77 V C -0.390 175.762 176.094 0.097 0.000 1.072 77 V CA -0.496 61.829 62.300 0.042 0.000 0.937 77 V CB 1.662 33.423 31.823 -0.102 0.000 1.013 77 V HN 0.890 nan 8.190 nan 0.000 0.430 78 S N 1.309 117.064 115.700 0.091 0.000 2.565 78 S HA 1.005 5.474 4.470 -0.003 0.000 0.269 78 S C -0.650 174.064 174.600 0.190 0.000 1.153 78 S CA -0.183 58.133 58.200 0.194 0.000 0.835 78 S CB 1.560 64.902 63.200 0.238 0.000 1.122 78 S HN 2.597 nan 8.310 nan 0.000 0.462 79 A N 0.757 123.737 122.820 0.266 0.000 2.610 79 A HA 0.824 5.142 4.320 -0.003 0.000 0.291 79 A C -1.631 176.091 177.584 0.230 0.000 1.086 79 A CA -0.701 51.467 52.037 0.219 0.000 0.677 79 A CB 1.694 20.757 19.000 0.106 0.000 1.278 79 A HN 0.958 nan 8.150 nan 0.000 0.414 80 Q N 0.498 120.405 119.800 0.179 0.000 2.353 80 Q HA 0.700 5.038 4.340 -0.003 0.000 0.268 80 Q C -1.913 174.122 176.000 0.058 0.000 1.045 80 Q CA -0.616 55.244 55.803 0.094 0.000 0.811 80 Q CB 2.145 30.968 28.738 0.141 0.000 1.305 80 Q HN 0.676 nan 8.270 nan 0.000 0.447 81 V N 5.008 124.944 119.914 0.036 0.000 2.588 81 V HA 0.530 4.648 4.120 -0.003 0.000 0.304 81 V C -0.567 175.547 176.094 0.033 0.000 1.042 81 V CA -0.642 61.678 62.300 0.034 0.000 0.877 81 V CB 1.919 33.751 31.823 0.016 0.000 0.996 81 V HN 0.724 nan 8.190 nan 0.000 0.425 82 I N 5.303 125.874 120.570 0.002 0.000 2.406 82 I HA 0.492 4.661 4.170 -0.003 0.000 0.290 82 I C -0.698 175.419 176.117 0.000 0.000 0.999 82 I CA -0.452 60.827 61.300 -0.035 0.000 1.124 82 I CB 1.725 39.689 38.000 -0.059 0.000 1.289 82 I HN 0.318 nan 8.210 nan 0.000 0.441 83 L N 4.738 125.971 121.223 0.017 0.000 2.325 83 L HA 0.342 4.680 4.340 -0.003 0.000 0.278 83 L C 1.128 177.995 176.870 -0.005 0.000 1.023 83 L CA -0.555 54.299 54.840 0.024 0.000 0.811 83 L CB 1.604 43.709 42.059 0.076 0.000 1.249 83 L HN 0.719 nan 8.230 nan 0.000 0.431 84 T N 2.064 116.616 114.554 -0.004 0.000 3.703 84 T HA -0.280 4.068 4.350 -0.003 0.000 0.363 84 T C 0.984 175.674 174.700 -0.016 0.000 0.761 84 T CA 1.312 63.407 62.100 -0.008 0.000 1.855 84 T CB -1.210 67.655 68.868 -0.005 0.000 1.827 84 T HN 0.892 nan 8.240 nan 0.000 0.732 85 N N -0.565 118.123 118.700 -0.020 0.000 2.708 85 N HA -0.177 4.561 4.740 -0.003 0.000 0.251 85 N C 0.476 175.966 175.510 -0.033 0.000 1.123 85 N CA 2.066 55.103 53.050 -0.021 0.000 0.739 85 N CB -0.417 38.065 38.487 -0.008 0.000 1.113 85 N HN 0.785 nan 8.380 nan 0.000 0.561 86 E N -1.712 118.453 120.200 -0.058 0.000 2.684 86 E HA 0.197 4.546 4.350 -0.003 0.000 0.204 86 E C -0.250 176.252 176.600 -0.163 0.000 0.900 86 E CA -0.152 56.201 56.400 -0.078 0.000 1.481 86 E CB 0.003 29.672 29.700 -0.053 0.000 1.468 86 E HN 0.238 nan 8.360 nan 0.000 0.778 87 L N 2.821 123.936 121.223 -0.181 0.000 2.264 87 L HA 0.380 4.718 4.340 -0.003 0.000 0.289 87 L C -1.038 175.555 176.870 -0.462 0.000 1.044 87 L CA -0.248 54.407 54.840 -0.309 0.000 0.807 87 L CB 0.771 42.723 42.059 -0.178 0.000 1.192 87 L HN -0.151 nan 8.230 nan 0.000 0.425 88 N N 4.565 122.753 118.700 -0.854 0.000 2.362 88 N HA 0.634 5.372 4.740 -0.003 0.000 0.298 88 N C -1.613 173.230 175.510 -1.112 0.000 1.048 88 N CA -0.075 52.333 53.050 -1.071 0.000 0.858 88 N CB 1.239 38.472 38.487 -2.090 0.000 1.218 88 N HN 0.320 nan 8.380 nan 0.000 0.488 89 F N 0.687 120.346 119.950 -0.485 0.000 2.539 89 F HA 0.637 5.162 4.527 -0.002 0.000 0.318 89 F C -0.161 175.481 175.800 -0.263 0.000 1.135 89 F CA -1.054 56.778 58.000 -0.280 0.000 0.915 89 F CB 1.709 40.613 39.000 -0.159 0.000 1.176 89 F HN 0.394 nan 8.300 nan 0.000 0.440 90 A N 5.338 128.098 122.820 -0.100 0.000 2.258 90 A HA 0.846 5.165 4.320 -0.003 0.000 0.316 90 A C -1.072 176.391 177.584 -0.202 0.000 1.279 90 A CA -0.529 51.242 52.037 -0.444 0.000 0.876 90 A CB 0.421 18.741 19.000 -1.133 0.000 1.170 90 A HN 0.788 nan 8.150 nan 0.000 0.520 91 L N 2.996 124.206 121.223 -0.022 0.000 2.322 91 L HA 0.693 5.031 4.340 -0.003 0.000 0.281 91 L C -0.756 176.268 176.870 0.256 0.000 1.014 91 L CA -0.906 54.012 54.840 0.129 0.000 0.815 91 L CB 1.863 43.980 42.059 0.096 0.000 1.247 91 L HN 0.382 nan 8.230 nan 0.000 0.421 92 V N 1.399 121.465 119.914 0.253 0.000 2.588 92 V HA 0.782 4.900 4.120 -0.003 0.000 0.304 92 V C 0.246 176.467 176.094 0.212 0.000 1.042 92 V CA -0.479 61.980 62.300 0.264 0.000 0.877 92 V CB 1.881 33.885 31.823 0.300 0.000 0.996 92 V HN 0.879 nan 8.190 nan 0.000 0.425 93 G N 2.161 111.083 108.800 0.203 0.000 2.481 93 G HA2 0.778 4.737 3.960 -0.003 0.000 0.315 93 G HA3 0.778 4.737 3.960 -0.003 0.000 0.315 93 G C -0.682 174.384 174.900 0.277 0.000 1.231 93 G CA -0.424 44.811 45.100 0.225 0.000 0.968 93 G HN 0.971 nan 8.290 nan 0.000 0.482 94 S N -0.423 115.414 115.700 0.228 0.000 2.546 94 S HA 0.684 5.152 4.470 -0.003 0.000 0.274 94 S C -1.304 173.234 174.600 -0.103 0.000 1.121 94 S CA -0.884 57.394 58.200 0.130 0.000 0.887 94 S CB 2.578 65.833 63.200 0.092 0.000 1.094 94 S HN 0.627 nan 8.310 nan 0.000 0.474 95 E N 0.863 120.856 120.200 -0.343 0.000 2.191 95 E HA 0.443 4.792 4.350 -0.003 0.000 0.263 95 E C -0.495 175.953 176.600 -0.253 0.000 0.881 95 E CA -0.591 55.474 56.400 -0.558 0.000 0.757 95 E CB 1.376 30.312 29.700 -1.273 0.000 1.147 95 E HN 0.715 nan 8.360 nan 0.000 0.414 96 D N 2.336 122.637 120.400 -0.164 0.000 2.389 96 D HA 0.212 4.850 4.640 -0.003 0.000 0.206 96 D C 0.822 177.076 176.300 -0.077 0.000 1.055 96 D CA 0.315 54.263 54.000 -0.087 0.000 0.856 96 D CB 0.504 41.276 40.800 -0.047 0.000 0.957 96 D HN 0.390 nan 8.370 nan 0.000 0.509 97 G N -0.261 108.479 108.800 -0.100 0.000 3.340 97 G HA2 0.383 4.342 3.960 -0.003 0.000 0.176 97 G HA3 0.383 4.342 3.960 -0.003 0.000 0.176 97 G C 0.593 175.451 174.900 -0.069 0.000 1.103 97 G CA 0.197 45.257 45.100 -0.067 0.000 0.779 97 G HN 0.160 nan 8.290 nan 0.000 0.673 98 T N -1.982 112.544 114.554 -0.047 0.000 2.959 98 T HA 0.103 4.451 4.350 -0.003 0.000 0.254 98 T C 1.347 176.039 174.700 -0.013 0.000 1.003 98 T CA 1.216 63.301 62.100 -0.025 0.000 0.950 98 T CB 0.307 69.169 68.868 -0.010 0.000 1.090 98 T HN 0.394 nan 8.240 nan 0.000 0.503 99 D N 1.836 122.224 120.400 -0.022 0.000 2.312 99 D HA -0.072 4.567 4.640 -0.003 0.000 0.211 99 D C 0.247 176.561 176.300 0.023 0.000 0.964 99 D CA 0.174 54.174 54.000 -0.000 0.000 0.877 99 D CB -0.787 40.011 40.800 -0.003 0.000 0.924 99 D HN 0.266 nan 8.370 nan 0.000 0.515 100 N N 1.484 120.185 118.700 0.002 0.000 2.740 100 N HA -0.158 4.581 4.740 -0.003 0.000 0.248 100 N C -0.060 175.574 175.510 0.208 0.000 1.062 100 N CA 1.179 54.294 53.050 0.109 0.000 0.704 100 N CB -1.508 37.117 38.487 0.230 0.000 0.968 100 N HN 0.619 nan 8.380 nan 0.000 0.547 101 D N -1.572 118.880 120.400 0.088 0.000 2.333 101 D HA -0.081 4.558 4.640 -0.003 0.000 0.208 101 D C 0.652 177.071 176.300 0.199 0.000 0.984 101 D CA 0.159 54.231 54.000 0.121 0.000 0.873 101 D CB -0.342 40.489 40.800 0.052 0.000 0.935 101 D HN 0.473 nan 8.370 nan 0.000 0.521 102 Y N 0.415 120.727 120.300 0.021 0.000 4.079 102 Y HA -0.289 4.260 4.550 -0.001 0.000 0.223 102 Y C 0.723 176.645 175.900 0.036 0.000 1.155 102 Y CA 0.830 58.948 58.100 0.030 0.000 1.805 102 Y CB -2.478 36.000 38.460 0.029 0.000 1.571 102 Y HN 0.370 nan 8.280 nan 0.000 0.654 103 N N -1.946 116.807 118.700 0.090 0.000 2.184 103 N HA 0.043 4.781 4.740 -0.003 0.000 0.206 103 N C 0.782 176.329 175.510 0.062 0.000 1.151 103 N CA 0.651 53.748 53.050 0.078 0.000 0.878 103 N CB 0.118 38.636 38.487 0.051 0.000 1.014 103 N HN 0.224 nan 8.380 nan 0.000 0.512 104 D N 1.246 121.664 120.400 0.030 0.000 2.123 104 D HA -0.063 4.575 4.640 -0.003 0.000 0.196 104 D C 0.166 176.503 176.300 0.062 0.000 0.992 104 D CA 1.467 55.481 54.000 0.024 0.000 0.833 104 D CB 0.054 40.843 40.800 -0.018 0.000 0.954 104 D HN 0.496 nan 8.370 nan 0.000 0.455 105 A N 0.442 123.312 122.820 0.084 0.000 2.353 105 A HA 0.521 4.839 4.320 -0.003 0.000 0.299 105 A C -0.804 176.880 177.584 0.167 0.000 1.089 105 A CA -0.575 51.538 52.037 0.127 0.000 0.736 105 A CB 1.844 20.914 19.000 0.116 0.000 1.195 105 A HN -0.080 nan 8.150 nan 0.000 0.447 106 V N 3.015 123.064 119.914 0.225 0.000 2.398 106 V HA 0.533 4.652 4.120 -0.003 0.000 0.286 106 V C -0.315 175.982 176.094 0.338 0.000 1.026 106 V CA -0.464 61.995 62.300 0.264 0.000 0.868 106 V CB 1.504 33.467 31.823 0.233 0.000 0.982 106 V HN 0.652 nan 8.190 nan 0.000 0.443 107 V N 5.544 125.628 119.914 0.283 0.000 2.487 107 V HA 0.599 4.717 4.120 -0.003 0.000 0.298 107 V C -0.358 175.898 176.094 0.270 0.000 1.028 107 V CA -0.692 61.770 62.300 0.269 0.000 0.860 107 V CB 2.050 34.026 31.823 0.255 0.000 0.991 107 V HN 0.729 nan 8.190 nan 0.000 0.427 108 V N 3.280 123.357 119.914 0.271 0.000 2.487 108 V HA 0.711 4.830 4.120 -0.003 0.000 0.298 108 V C -0.622 175.610 176.094 0.229 0.000 1.028 108 V CA -0.610 61.844 62.300 0.256 0.000 0.860 108 V CB 1.589 33.604 31.823 0.320 0.000 0.991 108 V HN 0.673 nan 8.190 nan 0.000 0.427 109 I N 5.848 126.535 120.570 0.194 0.000 2.404 109 I HA 0.549 4.717 4.170 -0.003 0.000 0.293 109 I C -0.545 175.697 176.117 0.208 0.000 0.992 109 I CA -0.396 61.047 61.300 0.238 0.000 1.149 109 I CB 1.879 39.985 38.000 0.178 0.000 1.315 109 I HN 0.943 nan 8.210 nan 0.000 0.446 110 N N 6.585 125.427 118.700 0.238 0.000 2.249 110 N HA 0.527 5.265 4.740 -0.003 0.000 0.296 110 N C -1.711 173.932 175.510 0.222 0.000 1.051 110 N CA -0.690 52.363 53.050 0.006 0.000 0.815 110 N CB 2.325 40.712 38.487 -0.168 0.000 1.487 110 N HN 0.750 nan 8.380 nan 0.000 0.475 111 W N 0.322 121.522 121.300 -0.167 0.000 3.146 111 W HA 0.686 5.345 4.660 -0.002 0.000 0.319 111 W C -3.150 173.292 176.519 -0.130 0.000 1.258 111 W CA -1.508 55.789 57.345 -0.080 0.000 1.189 111 W CB 0.456 29.917 29.460 0.001 0.000 1.412 111 W HN 0.309 nan 8.180 nan 0.000 0.567 112 P HA 0.423 nan 4.420 nan 0.000 0.278 112 P C -0.697 176.659 177.300 0.094 0.000 1.266 112 P CA -0.188 63.035 63.100 0.206 0.000 0.807 112 P CB 1.786 33.581 31.700 0.159 0.000 1.094 113 L N -0.813 120.472 121.223 0.104 0.000 2.347 113 L HA 0.772 5.110 4.340 -0.003 0.000 0.268 113 L C 1.034 177.927 176.870 0.037 0.000 1.019 113 L CA -0.561 54.313 54.840 0.056 0.000 0.806 113 L CB 0.548 42.641 42.059 0.057 0.000 1.339 113 L HN 0.754 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 114 G CA 0.000 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925