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 3njn_1_A DATA FIRST_RESID 3 DATA SEQUENCE APQGLAQFIK VNVTLENGEP VFIYTDANGQ VCQGDITVTQ AGTITYLLND DATA SEQUENCE QTLKGLKFVG VGFVTPFDGI IDAVTISSDG MLVQLVDLDK TPGTTKFQFV DATA SEQUENCE LSNTANTLLV LSPD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.002 0.000 1.274 3 A CA 0.000 52.038 52.037 0.001 0.000 0.836 3 A CB 0.000 19.001 19.000 0.002 0.000 0.831 4 P HA 0.516 nan 4.420 nan 0.000 0.269 4 P C -0.301 177.001 177.300 0.003 0.000 1.209 4 P CA 0.177 63.278 63.100 0.002 0.000 0.776 4 P CB 0.501 32.202 31.700 0.002 0.000 0.876 5 Q N -0.073 119.729 119.800 0.003 0.000 2.484 5 Q HA 0.745 5.085 4.340 -0.000 0.000 0.285 5 Q C -0.161 175.841 176.000 0.005 0.000 1.097 5 Q CA -0.958 54.847 55.803 0.004 0.000 0.802 5 Q CB 2.448 31.189 28.738 0.004 0.000 1.444 5 Q HN 0.608 nan 8.270 nan 0.000 0.429 6 G N -0.063 108.741 108.800 0.006 0.000 3.251 6 G HA2 0.732 4.692 3.960 -0.000 0.000 0.248 6 G HA3 0.732 4.692 3.960 -0.000 0.000 0.248 6 G C -1.404 173.501 174.900 0.008 0.000 1.320 6 G CA -0.755 44.349 45.100 0.007 0.000 0.982 6 G HN 0.358 nan 8.290 nan 0.000 0.575 7 L N 0.424 121.653 121.223 0.010 0.000 2.325 7 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 7 L C 0.127 177.005 176.870 0.014 0.000 1.023 7 L CA -0.976 53.871 54.840 0.012 0.000 0.811 7 L CB 2.045 44.111 42.059 0.013 0.000 1.249 7 L HN 0.579 nan 8.230 nan 0.000 0.431 8 A N 3.670 126.500 122.820 0.017 0.000 2.273 8 A HA 0.604 4.924 4.320 -0.000 0.000 0.315 8 A C -0.613 176.991 177.584 0.034 0.000 1.256 8 A CA -0.494 51.557 52.037 0.023 0.000 0.851 8 A CB 0.740 19.755 19.000 0.026 0.000 1.172 8 A HN 0.756 nan 8.150 nan 0.000 0.508 9 Q N 0.535 120.350 119.800 0.025 0.000 2.248 9 Q HA 0.704 5.044 4.340 -0.000 0.000 0.263 9 Q C -1.518 174.511 176.000 0.048 0.000 1.007 9 Q CA -0.495 55.327 55.803 0.031 0.000 0.877 9 Q CB 2.696 31.430 28.738 -0.007 0.000 1.315 9 Q HN 0.722 nan 8.270 nan 0.000 0.454 10 F N 1.738 121.625 119.950 -0.105 0.000 2.581 10 F HA 0.575 5.102 4.527 -0.000 0.000 0.311 10 F C -1.830 173.912 175.800 -0.096 0.000 1.113 10 F CA -0.807 57.123 58.000 -0.117 0.000 0.935 10 F CB 1.206 40.178 39.000 -0.047 0.000 1.232 10 F HN 0.336 nan 8.300 nan 0.000 0.445 11 I N 5.060 124.912 120.570 -1.197 0.000 2.619 11 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 11 I C -1.029 174.481 176.117 -1.013 0.000 1.100 11 I CA -0.793 60.018 61.300 -0.815 0.000 1.043 11 I CB 2.190 40.038 38.000 -0.254 0.000 1.239 11 I HN 0.636 nan 8.210 nan 0.000 0.420 12 K N 4.957 125.064 120.400 -0.489 0.000 2.211 12 K HA 0.547 4.867 4.320 -0.000 0.000 0.275 12 K C -1.120 175.532 176.600 0.086 0.000 1.024 12 K CA -0.414 55.808 56.287 -0.108 0.000 0.887 12 K CB 1.356 33.939 32.500 0.140 0.000 1.084 12 K HN 0.389 nan 8.250 nan 0.000 0.463 13 V N 5.776 125.748 119.914 0.097 0.000 2.304 13 V HA 0.150 4.270 4.120 -0.000 0.000 0.262 13 V C -0.331 175.706 176.094 -0.094 0.000 1.061 13 V CA -0.873 61.464 62.300 0.062 0.000 0.872 13 V CB 0.409 32.274 31.823 0.069 0.000 1.077 13 V HN 0.755 nan 8.190 nan 0.000 0.480 14 N N 3.785 122.388 118.700 -0.162 0.000 2.455 14 N HA 0.497 5.237 4.740 -0.000 0.000 0.280 14 N C -0.790 174.534 175.510 -0.310 0.000 1.055 14 N CA -0.253 52.686 53.050 -0.186 0.000 0.961 14 N CB 2.603 41.013 38.487 -0.130 0.000 1.121 14 N HN 0.367 nan 8.380 nan 0.000 0.476 15 V N 1.019 120.726 119.914 -0.345 0.000 2.487 15 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 15 V C 0.443 176.341 176.094 -0.326 0.000 1.028 15 V CA -0.616 61.385 62.300 -0.498 0.000 0.860 15 V CB 1.656 33.063 31.823 -0.693 0.000 0.991 15 V HN 0.645 nan 8.190 nan 0.000 0.427 16 T N 4.533 118.914 114.554 -0.289 0.000 2.807 16 T HA 0.804 5.154 4.350 -0.000 0.000 0.277 16 T C -0.998 173.600 174.700 -0.170 0.000 1.006 16 T CA -0.508 61.479 62.100 -0.188 0.000 1.006 16 T CB 1.419 70.207 68.868 -0.134 0.000 1.274 16 T HN 0.449 nan 8.240 nan 0.000 0.569 17 L N 1.757 122.912 121.223 -0.113 0.000 2.334 17 L HA 0.797 5.137 4.340 -0.000 0.000 0.273 17 L C -0.811 176.024 176.870 -0.058 0.000 1.013 17 L CA -0.884 53.906 54.840 -0.083 0.000 0.816 17 L CB 1.882 43.901 42.059 -0.066 0.000 1.278 17 L HN 0.599 nan 8.230 nan 0.000 0.431 18 E N 1.782 121.957 120.200 -0.041 0.000 2.278 18 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 18 E C -0.803 175.786 176.600 -0.017 0.000 0.890 18 E CA -0.470 55.914 56.400 -0.027 0.000 0.770 18 E CB 0.904 30.591 29.700 -0.022 0.000 1.212 18 E HN 0.485 nan 8.360 nan 0.000 0.415 19 N N 3.502 122.193 118.700 -0.015 0.000 2.716 19 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 19 N C 0.634 176.138 175.510 -0.010 0.000 1.033 19 N CA 1.560 54.604 53.050 -0.011 0.000 0.727 19 N CB -1.190 37.294 38.487 -0.006 0.000 0.950 19 N HN 1.026 nan 8.380 nan 0.000 0.541 20 G N -1.564 107.226 108.800 -0.016 0.000 2.184 20 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 20 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 20 G C -0.186 174.704 174.900 -0.016 0.000 0.975 20 G CA 0.839 45.929 45.100 -0.017 0.000 0.642 20 G HN 0.486 nan 8.290 nan 0.000 0.536 21 E N 0.269 120.461 120.200 -0.014 0.000 2.277 21 E HA 0.511 4.861 4.350 -0.000 0.000 0.266 21 E C -2.735 173.856 176.600 -0.015 0.000 0.901 21 E CA -2.103 54.295 56.400 -0.003 0.000 0.782 21 E CB 1.936 31.645 29.700 0.014 0.000 1.228 21 E HN 0.063 nan 8.360 nan 0.000 0.424 22 P HA 0.131 nan 4.420 nan 0.000 0.271 22 P C -0.653 176.633 177.300 -0.023 0.000 1.218 22 P CA -0.223 62.832 63.100 -0.074 0.000 0.780 22 P CB 0.587 32.262 31.700 -0.041 0.000 0.901 23 V N 3.776 123.605 119.914 -0.142 0.000 2.525 23 V HA 0.370 4.490 4.120 -0.000 0.000 0.299 23 V C -0.538 175.425 176.094 -0.219 0.000 1.034 23 V CA -0.359 61.905 62.300 -0.060 0.000 0.863 23 V CB 1.054 32.843 31.823 -0.057 0.000 0.999 23 V HN 0.353 nan 8.190 nan 0.000 0.423 24 F N 5.238 125.110 119.950 -0.131 0.000 2.404 24 F HA 0.653 5.180 4.527 -0.000 0.000 0.354 24 F C 0.183 175.727 175.800 -0.427 0.000 1.122 24 F CA -0.376 57.455 58.000 -0.283 0.000 1.080 24 F CB 1.281 40.152 39.000 -0.215 0.000 1.131 24 F HN 0.247 nan 8.300 nan 0.000 0.471 25 I N 4.138 124.476 120.570 -0.386 0.000 2.466 25 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 25 I C -1.172 174.697 176.117 -0.415 0.000 1.026 25 I CA -0.890 60.222 61.300 -0.313 0.000 1.078 25 I CB 1.554 39.472 38.000 -0.137 0.000 1.249 25 I HN 0.400 nan 8.210 nan 0.000 0.429 26 Y N 3.565 123.921 120.300 0.093 0.000 2.342 26 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 26 Y C 0.732 176.671 175.900 0.066 0.000 1.067 26 Y CA -0.756 57.399 58.100 0.091 0.000 1.128 26 Y CB 1.801 40.332 38.460 0.118 0.000 1.200 26 Y HN 0.494 nan 8.280 nan 0.000 0.464 27 T N -1.110 113.554 114.554 0.184 0.000 2.907 27 T HA 0.563 4.912 4.350 -0.000 0.000 0.292 27 T C -0.731 174.068 174.700 0.165 0.000 1.043 27 T CA -1.090 61.099 62.100 0.149 0.000 1.003 27 T CB 1.908 70.846 68.868 0.117 0.000 1.084 27 T HN 0.531 nan 8.240 nan 0.000 0.483 28 D N 1.042 121.542 120.400 0.168 0.000 2.529 28 D HA 0.528 5.168 4.640 -0.000 0.000 0.273 28 D C 1.499 177.975 176.300 0.294 0.000 1.197 28 D CA -0.626 53.493 54.000 0.197 0.000 1.070 28 D CB 0.185 41.066 40.800 0.136 0.000 1.134 28 D HN 0.637 nan 8.370 nan 0.000 0.590 29 A N -0.552 122.450 122.820 0.304 0.000 2.172 29 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 29 A C 1.372 179.006 177.584 0.084 0.000 1.154 29 A CA 0.691 52.848 52.037 0.200 0.000 0.701 29 A CB -0.761 18.304 19.000 0.107 0.000 0.789 29 A HN 0.500 nan 8.150 nan 0.000 0.465 30 N N -0.638 118.117 118.700 0.092 0.000 2.398 30 N HA 0.114 4.854 4.740 -0.000 0.000 0.188 30 N C 1.198 176.747 175.510 0.064 0.000 1.122 30 N CA 0.986 54.071 53.050 0.058 0.000 0.866 30 N CB 0.354 38.871 38.487 0.050 0.000 0.970 30 N HN 0.604 nan 8.380 nan 0.000 0.462 31 G N 0.400 109.258 108.800 0.096 0.000 2.159 31 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 31 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 31 G C 0.059 175.005 174.900 0.076 0.000 0.977 31 G CA -0.092 45.061 45.100 0.088 0.000 0.652 31 G HN 0.366 nan 8.290 nan 0.000 0.531 32 Q N 0.351 120.198 119.800 0.078 0.000 2.261 32 Q HA 0.494 4.834 4.340 -0.000 0.000 0.252 32 Q C 0.709 176.756 176.000 0.079 0.000 0.915 32 Q CA -0.459 55.384 55.803 0.066 0.000 0.915 32 Q CB 1.597 30.370 28.738 0.058 0.000 1.204 32 Q HN 0.202 nan 8.270 nan 0.000 0.421 33 V N 3.848 123.802 119.914 0.067 0.000 2.617 33 V HA -0.034 4.086 4.120 -0.000 0.000 0.304 33 V C 0.571 176.719 176.094 0.090 0.000 1.040 33 V CA 0.006 62.352 62.300 0.077 0.000 1.149 33 V CB -0.305 31.551 31.823 0.056 0.000 0.914 33 V HN 0.945 nan 8.190 nan 0.000 0.487 34 C N 3.462 122.837 119.300 0.124 0.000 3.154 34 C HA 0.586 5.046 4.460 -0.000 0.000 0.312 34 C C 1.060 176.143 174.990 0.155 0.000 1.349 34 C CA -0.715 58.374 59.018 0.119 0.000 1.518 34 C CB 1.719 29.524 27.740 0.108 0.000 1.934 34 C HN 0.624 nan 8.230 nan 0.000 0.462 35 Q N 0.527 120.390 119.800 0.105 0.000 2.230 35 Q HA 0.268 4.608 4.340 -0.000 0.000 0.202 35 Q C 1.796 177.844 176.000 0.080 0.000 0.963 35 Q CA 2.863 58.724 55.803 0.097 0.000 0.866 35 Q CB -0.380 28.381 28.738 0.040 0.000 0.931 35 Q HN 1.909 nan 8.270 nan 0.000 0.452 36 G N -0.717 108.084 108.800 0.002 0.000 2.218 36 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 36 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 36 G C -0.314 174.448 174.900 -0.230 0.000 0.994 36 G CA 0.044 44.981 45.100 -0.272 0.000 0.637 36 G HN 0.372 nan 8.290 nan 0.000 0.505 37 D N 0.793 121.114 120.400 -0.131 0.000 2.339 37 D HA 0.586 5.226 4.640 -0.000 0.000 0.245 37 D C 0.518 176.811 176.300 -0.012 0.000 1.115 37 D CA 0.203 54.151 54.000 -0.088 0.000 0.917 37 D CB 1.152 41.905 40.800 -0.079 0.000 1.192 37 D HN 0.136 nan 8.370 nan 0.000 0.428 38 I N 1.136 121.724 120.570 0.030 0.000 2.545 38 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 38 I C 0.038 176.181 176.117 0.043 0.000 1.040 38 I CA -0.456 60.871 61.300 0.045 0.000 1.068 38 I CB 1.894 39.937 38.000 0.072 0.000 1.251 38 I HN 0.105 nan 8.210 nan 0.000 0.424 39 T N 5.298 119.870 114.554 0.030 0.000 2.795 39 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 39 T C -0.088 174.629 174.700 0.028 0.000 0.980 39 T CA -0.425 61.691 62.100 0.027 0.000 1.012 39 T CB 1.808 70.688 68.868 0.019 0.000 0.936 39 T HN 0.234 nan 8.240 nan 0.000 0.457 40 V N 3.985 123.916 119.914 0.029 0.000 2.378 40 V HA 0.333 4.453 4.120 -0.000 0.000 0.288 40 V C 1.242 177.348 176.094 0.019 0.000 1.016 40 V CA -0.596 61.719 62.300 0.025 0.000 0.840 40 V CB 1.258 33.099 31.823 0.031 0.000 0.994 40 V HN 1.150 nan 8.190 nan 0.000 0.431 41 T N 0.154 114.718 114.554 0.016 0.000 3.001 41 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 41 T C 0.358 175.064 174.700 0.011 0.000 1.040 41 T CA -0.079 62.028 62.100 0.013 0.000 0.985 41 T CB 0.303 69.178 68.868 0.012 0.000 1.011 41 T HN 0.645 nan 8.240 nan 0.000 0.509 42 Q N 0.544 120.351 119.800 0.011 0.000 2.590 42 Q HA 0.679 5.019 4.340 -0.000 0.000 0.295 42 Q C -1.222 174.783 176.000 0.009 0.000 0.973 42 Q CA -1.086 54.722 55.803 0.009 0.000 0.768 42 Q CB 1.161 29.904 28.738 0.008 0.000 1.479 42 Q HN 0.149 nan 8.270 nan 0.000 0.419 43 A N -0.037 122.787 122.820 0.007 0.000 2.561 43 A HA 0.559 4.879 4.320 -0.000 0.000 0.234 43 A C 0.646 178.234 177.584 0.007 0.000 1.055 43 A CA 1.345 53.386 52.037 0.006 0.000 0.756 43 A CB -0.614 18.388 19.000 0.004 0.000 0.986 43 A HN 1.369 nan 8.150 nan 0.000 0.505 44 G N -0.237 108.568 108.800 0.008 0.000 2.356 44 G HA2 0.617 4.577 3.960 -0.000 0.000 0.281 44 G HA3 0.617 4.577 3.960 -0.000 0.000 0.281 44 G C -0.518 174.387 174.900 0.009 0.000 1.246 44 G CA 0.311 45.416 45.100 0.009 0.000 0.889 44 G HN 1.790 nan 8.290 nan 0.000 0.486 45 T N -1.779 112.781 114.554 0.010 0.000 2.907 45 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 45 T C -0.748 173.951 174.700 -0.002 0.000 1.043 45 T CA -0.693 61.413 62.100 0.010 0.000 1.003 45 T CB 1.927 70.805 68.868 0.015 0.000 1.084 45 T HN 0.791 nan 8.240 nan 0.000 0.483 46 I N 1.568 122.131 120.570 -0.013 0.000 2.447 46 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 46 I C -0.393 175.639 176.117 -0.143 0.000 1.023 46 I CA -0.813 60.426 61.300 -0.103 0.000 1.083 46 I CB 2.403 40.357 38.000 -0.076 0.000 1.245 46 I HN 0.649 nan 8.210 nan 0.000 0.434 47 T N 5.023 119.451 114.554 -0.211 0.000 2.779 47 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 47 T C -0.969 173.529 174.700 -0.337 0.000 0.987 47 T CA -0.392 61.651 62.100 -0.096 0.000 0.966 47 T CB 0.589 69.525 68.868 0.112 0.000 0.933 47 T HN 0.195 nan 8.240 nan 0.000 0.442 48 Y N 2.397 122.703 120.300 0.010 0.000 2.328 48 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 48 Y C -0.251 175.721 175.900 0.120 0.000 0.960 48 Y CA -1.239 56.849 58.100 -0.019 0.000 1.134 48 Y CB 1.313 39.810 38.460 0.062 0.000 1.166 48 Y HN 0.422 nan 8.280 nan 0.000 0.464 49 L N 5.218 126.555 121.223 0.190 0.000 2.296 49 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 49 L C -1.315 175.675 176.870 0.200 0.000 1.023 49 L CA -0.845 54.161 54.840 0.278 0.000 0.812 49 L CB 0.954 43.223 42.059 0.349 0.000 1.223 49 L HN 0.617 nan 8.230 nan 0.000 0.421 50 L N 5.336 126.623 121.223 0.107 0.000 2.319 50 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 50 L C -0.499 176.300 176.870 -0.118 0.000 1.099 50 L CA 0.384 55.105 54.840 -0.197 0.000 0.828 50 L CB 0.532 42.193 42.059 -0.664 0.000 1.150 50 L HN 0.826 nan 8.230 nan 0.000 0.442 51 N N 2.895 121.522 118.700 -0.121 0.000 2.776 51 N HA 0.158 4.898 4.740 -0.000 0.000 0.245 51 N C -1.344 174.073 175.510 -0.154 0.000 1.121 51 N CA -0.508 52.484 53.050 -0.097 0.000 0.852 51 N CB 0.332 38.792 38.487 -0.046 0.000 1.142 51 N HN 0.555 nan 8.380 nan 0.000 0.514 52 D N 1.473 121.771 120.400 -0.170 0.000 2.352 52 D HA 0.122 4.761 4.640 -0.000 0.000 0.245 52 D C -0.219 175.996 176.300 -0.141 0.000 1.224 52 D CA 0.170 54.057 54.000 -0.187 0.000 0.879 52 D CB 0.756 41.446 40.800 -0.183 0.000 1.057 52 D HN 0.323 nan 8.370 nan 0.000 0.491 53 Q N 2.470 122.182 119.800 -0.148 0.000 2.186 53 Q HA 0.086 4.426 4.340 -0.000 0.000 0.241 53 Q C 1.063 176.994 176.000 -0.114 0.000 0.849 53 Q CA 0.061 55.796 55.803 -0.114 0.000 1.053 53 Q CB 0.648 29.325 28.738 -0.102 0.000 1.146 53 Q HN 0.641 nan 8.270 nan 0.000 0.475 54 T N -3.565 110.914 114.554 -0.125 0.000 3.037 54 T HA 0.150 4.500 4.350 -0.000 0.000 0.251 54 T C 1.184 175.835 174.700 -0.082 0.000 1.079 54 T CA -0.060 61.972 62.100 -0.113 0.000 1.067 54 T CB 0.045 68.832 68.868 -0.134 0.000 0.948 54 T HN 0.333 nan 8.240 nan 0.000 0.496 55 L N -0.683 120.496 121.223 -0.074 0.000 4.625 55 L HA -0.194 4.146 4.340 -0.000 0.000 0.428 55 L C 0.822 177.661 176.870 -0.051 0.000 1.129 55 L CA 0.875 55.682 54.840 -0.056 0.000 0.978 55 L CB -1.484 40.548 42.059 -0.045 0.000 2.043 55 L HN 0.274 nan 8.230 nan 0.000 0.847 56 K N 0.688 121.052 120.400 -0.060 0.000 2.372 56 K HA 0.309 4.629 4.320 -0.000 0.000 0.200 56 K C 1.361 177.933 176.600 -0.047 0.000 1.022 56 K CA 0.809 57.067 56.287 -0.049 0.000 1.125 56 K CB 0.808 33.278 32.500 -0.050 0.000 0.855 56 K HN 0.469 nan 8.250 nan 0.000 0.524 57 G N 2.437 111.204 108.800 -0.055 0.000 2.295 57 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 57 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 57 G C 0.030 174.897 174.900 -0.056 0.000 1.055 57 G CA -0.037 45.033 45.100 -0.050 0.000 0.922 57 G HN 0.231 nan 8.290 nan 0.000 0.503 58 L N -0.824 120.348 121.223 -0.085 0.000 2.456 58 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 58 L C 0.825 177.622 176.870 -0.121 0.000 1.189 58 L CA 0.393 55.175 54.840 -0.097 0.000 0.846 58 L CB 0.697 42.669 42.059 -0.145 0.000 1.111 58 L HN 0.194 nan 8.230 nan 0.000 0.475 59 K N 2.641 122.990 120.400 -0.085 0.000 2.501 59 K HA 0.431 4.751 4.320 -0.000 0.000 0.252 59 K C -1.217 175.394 176.600 0.019 0.000 0.934 59 K CA -0.791 55.452 56.287 -0.074 0.000 0.797 59 K CB 2.049 34.550 32.500 0.000 0.000 1.270 59 K HN 0.068 nan 8.250 nan 0.000 0.431 60 F N 1.604 121.585 119.950 0.052 0.000 2.572 60 F HA -0.039 4.488 4.527 -0.000 0.000 0.370 60 F C 1.584 177.426 175.800 0.070 0.000 1.103 60 F CA -0.204 57.842 58.000 0.077 0.000 1.286 60 F CB 0.526 39.578 39.000 0.087 0.000 1.105 60 F HN 0.351 nan 8.300 nan 0.000 0.583 61 V N -0.206 119.878 119.914 0.283 0.000 3.432 61 V HA 0.790 4.910 4.120 -0.000 0.000 0.298 61 V C 0.528 176.697 176.094 0.125 0.000 1.464 61 V CA 0.520 62.920 62.300 0.166 0.000 1.046 61 V CB 0.045 31.940 31.823 0.120 0.000 0.887 61 V HN 1.057 nan 8.190 nan 0.000 0.441 62 G N -0.406 108.468 108.800 0.123 0.000 2.341 62 G HA2 0.441 4.401 3.960 -0.000 0.000 0.293 62 G HA3 0.441 4.401 3.960 -0.000 0.000 0.293 62 G C -1.779 173.125 174.900 0.008 0.000 1.298 62 G CA 0.056 45.185 45.100 0.049 0.000 0.868 62 G HN 0.595 nan 8.290 nan 0.000 0.540 63 V N 0.417 120.305 119.914 -0.042 0.000 2.483 63 V HA 0.786 4.905 4.120 -0.000 0.000 0.297 63 V C 0.762 176.817 176.094 -0.065 0.000 1.027 63 V CA 0.116 62.314 62.300 -0.169 0.000 0.855 63 V CB 1.343 32.942 31.823 -0.372 0.000 0.995 63 V HN 1.456 nan 8.190 nan 0.000 0.424 64 G N 3.158 111.842 108.800 -0.194 0.000 2.388 64 G HA2 0.762 4.722 3.960 -0.000 0.000 0.330 64 G HA3 0.762 4.722 3.960 -0.000 0.000 0.330 64 G C -1.378 173.346 174.900 -0.294 0.000 1.142 64 G CA -0.380 44.670 45.100 -0.084 0.000 0.908 64 G HN 0.434 nan 8.290 nan 0.000 0.473 65 F N 1.048 120.931 119.950 -0.111 0.000 2.547 65 F HA 0.269 4.796 4.527 -0.000 0.000 0.316 65 F C 0.926 176.647 175.800 -0.132 0.000 1.121 65 F CA -0.881 57.051 58.000 -0.113 0.000 0.911 65 F CB 2.588 41.495 39.000 -0.154 0.000 1.179 65 F HN 0.246 nan 8.300 nan 0.000 0.443 66 V N 0.542 120.476 119.914 0.034 0.000 2.809 66 V HA -0.119 4.001 4.120 -0.000 0.000 0.256 66 V C 1.170 177.254 176.094 -0.017 0.000 1.080 66 V CA 1.850 64.146 62.300 -0.007 0.000 1.102 66 V CB -0.616 31.193 31.823 -0.023 0.000 0.705 66 V HN 0.859 nan 8.190 nan 0.000 0.475 67 T N -2.233 112.328 114.554 0.012 0.000 3.444 67 T HA 0.301 4.651 4.350 -0.000 0.000 0.265 67 T C -1.440 173.169 174.700 -0.152 0.000 1.537 67 T CA -1.347 60.727 62.100 -0.043 0.000 1.530 67 T CB 1.050 69.923 68.868 0.009 0.000 0.958 67 T HN 0.274 nan 8.240 nan 0.000 0.684 68 P HA 0.060 nan 4.420 nan 0.000 0.230 68 P C 0.154 177.010 177.300 -0.740 0.000 1.158 68 P CA 0.318 63.008 63.100 -0.683 0.000 0.769 68 P CB -0.186 30.991 31.700 -0.872 0.000 0.807 69 F N 0.714 120.609 119.950 -0.092 0.000 2.647 69 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 69 F C 1.295 177.053 175.800 -0.071 0.000 1.106 69 F CA -0.797 57.151 58.000 -0.086 0.000 1.313 69 F CB -0.707 38.260 39.000 -0.055 0.000 1.007 69 F HN -0.075 nan 8.300 nan 0.000 0.536 70 D N -1.019 119.380 120.400 -0.002 0.000 2.355 70 D HA 0.101 4.741 4.640 -0.000 0.000 0.218 70 D C 2.050 178.349 176.300 -0.002 0.000 1.004 70 D CA 0.908 54.915 54.000 0.012 0.000 0.880 70 D CB -0.220 40.584 40.800 0.007 0.000 0.911 70 D HN 0.291 nan 8.370 nan 0.000 0.528 71 G N 0.307 109.090 108.800 -0.028 0.000 2.184 71 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 71 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 71 G C 0.972 175.848 174.900 -0.039 0.000 0.975 71 G CA 0.446 45.528 45.100 -0.030 0.000 0.642 71 G HN 0.332 nan 8.290 nan 0.000 0.536 72 I N 0.324 120.870 120.570 -0.040 0.000 2.233 72 I HA 0.112 4.282 4.170 -0.000 0.000 0.243 72 I C 1.422 177.522 176.117 -0.028 0.000 1.093 72 I CA 0.945 62.239 61.300 -0.010 0.000 1.380 72 I CB -0.658 37.364 38.000 0.037 0.000 1.067 72 I HN 0.114 nan 8.210 nan 0.000 0.413 73 I N 1.265 121.779 120.570 -0.094 0.000 2.377 73 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 73 I C 0.768 176.783 176.117 -0.170 0.000 0.987 73 I CA -0.131 61.095 61.300 -0.123 0.000 1.185 73 I CB 1.476 39.382 38.000 -0.155 0.000 1.341 73 I HN 0.008 nan 8.210 nan 0.000 0.455 74 D N 4.024 124.360 120.400 -0.107 0.000 2.327 74 D HA 0.320 4.960 4.640 -0.000 0.000 0.205 74 D C 0.455 176.698 176.300 -0.095 0.000 0.989 74 D CA 0.693 54.638 54.000 -0.092 0.000 0.873 74 D CB 0.873 41.642 40.800 -0.052 0.000 0.955 74 D HN 0.639 nan 8.370 nan 0.000 0.515 75 A N -0.552 122.212 122.820 -0.094 0.000 2.612 75 A HA 0.607 4.927 4.320 -0.000 0.000 0.293 75 A C -1.593 175.950 177.584 -0.069 0.000 1.075 75 A CA -0.571 51.421 52.037 -0.075 0.000 0.680 75 A CB 1.343 20.319 19.000 -0.041 0.000 1.279 75 A HN -0.140 nan 8.150 nan 0.000 0.411 76 V N 1.414 121.296 119.914 -0.054 0.000 2.540 76 V HA 0.773 4.893 4.120 -0.000 0.000 0.302 76 V C 0.190 176.274 176.094 -0.016 0.000 1.035 76 V CA 0.044 62.321 62.300 -0.038 0.000 0.873 76 V CB 1.796 33.596 31.823 -0.038 0.000 0.992 76 V HN 1.286 nan 8.190 nan 0.000 0.428 77 T N 2.558 117.110 114.554 -0.003 0.000 2.908 77 T HA 0.859 5.208 4.350 -0.000 0.000 0.290 77 T C -0.802 173.912 174.700 0.024 0.000 1.034 77 T CA -0.669 61.439 62.100 0.014 0.000 1.010 77 T CB 2.203 71.083 68.868 0.020 0.000 1.068 77 T HN 0.604 nan 8.240 nan 0.000 0.481 78 I N 1.826 122.420 120.570 0.041 0.000 2.686 78 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 78 I C -0.018 176.148 176.117 0.082 0.000 1.114 78 I CA -0.650 60.690 61.300 0.066 0.000 1.038 78 I CB 2.265 40.308 38.000 0.071 0.000 1.238 78 I HN 1.043 nan 8.210 nan 0.000 0.420 79 S N 3.520 119.286 115.700 0.110 0.000 2.603 79 S HA 0.172 4.642 4.470 -0.000 0.000 0.268 79 S C 1.139 175.794 174.600 0.091 0.000 1.317 79 S CA 0.036 58.294 58.200 0.097 0.000 1.012 79 S CB 1.515 64.781 63.200 0.110 0.000 0.926 79 S HN 0.779 nan 8.310 nan 0.000 0.539 80 S N 0.200 115.941 115.700 0.068 0.000 2.447 80 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 80 S C 0.999 175.634 174.600 0.058 0.000 1.006 80 S CA 0.888 59.123 58.200 0.058 0.000 0.957 80 S CB -0.730 62.496 63.200 0.044 0.000 0.773 80 S HN 0.909 nan 8.310 nan 0.000 0.507 81 D N 0.320 120.757 120.400 0.062 0.000 2.339 81 D HA 0.236 4.876 4.640 -0.000 0.000 0.217 81 D C 1.391 177.728 176.300 0.061 0.000 1.050 81 D CA 0.491 54.522 54.000 0.052 0.000 0.856 81 D CB -0.722 40.103 40.800 0.041 0.000 0.922 81 D HN 0.530 nan 8.370 nan 0.000 0.518 82 G N 0.688 109.551 108.800 0.104 0.000 2.155 82 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 82 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 82 G C 0.955 175.944 174.900 0.148 0.000 0.983 82 G CA 0.693 45.882 45.100 0.147 0.000 0.676 82 G HN 0.294 nan 8.290 nan 0.000 0.528 83 M N -1.298 118.385 119.600 0.138 0.000 2.509 83 M HA 0.405 4.885 4.480 -0.000 0.000 0.250 83 M C 0.464 176.947 176.300 0.304 0.000 1.132 83 M CA 0.894 56.258 55.300 0.106 0.000 1.080 83 M CB -0.213 32.423 32.600 0.059 0.000 1.408 83 M HN 0.212 nan 8.290 nan 0.000 0.484 84 L N -0.242 121.217 121.223 0.394 0.000 2.431 84 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 84 L C -0.445 176.578 176.870 0.255 0.000 0.978 84 L CA -0.753 54.304 54.840 0.362 0.000 0.822 84 L CB 2.099 44.289 42.059 0.218 0.000 1.310 84 L HN -0.085 nan 8.230 nan 0.000 0.409 85 V N -0.397 119.560 119.914 0.072 0.000 2.735 85 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 85 V C -0.885 175.259 176.094 0.083 0.000 1.061 85 V CA -0.539 61.730 62.300 -0.051 0.000 0.913 85 V CB 1.891 33.499 31.823 -0.359 0.000 1.005 85 V HN 0.810 nan 8.190 nan 0.000 0.428 86 Q N 3.515 123.353 119.800 0.063 0.000 2.356 86 Q HA 0.698 5.038 4.340 -0.000 0.000 0.270 86 Q C -1.489 174.539 176.000 0.046 0.000 1.058 86 Q CA -0.709 55.141 55.803 0.078 0.000 0.802 86 Q CB 3.114 31.888 28.738 0.060 0.000 1.303 86 Q HN 0.775 nan 8.270 nan 0.000 0.444 87 L N 1.758 123.017 121.223 0.059 0.000 2.317 87 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 87 L C -0.522 176.354 176.870 0.010 0.000 1.024 87 L CA -1.163 53.686 54.840 0.016 0.000 0.810 87 L CB 1.683 43.755 42.059 0.023 0.000 1.240 87 L HN 0.298 nan 8.230 nan 0.000 0.427 88 V N 1.554 121.462 119.914 -0.010 0.000 2.370 88 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 88 V C -0.602 175.482 176.094 -0.015 0.000 1.029 88 V CA -0.324 61.971 62.300 -0.009 0.000 0.870 88 V CB 1.571 33.386 31.823 -0.013 0.000 0.984 88 V HN 0.643 nan 8.190 nan 0.000 0.451 89 D N 4.275 124.673 120.400 -0.004 0.000 2.473 89 D HA 0.339 4.979 4.640 -0.000 0.000 0.253 89 D C 0.494 176.794 176.300 0.000 0.000 1.233 89 D CA -0.388 53.611 54.000 -0.002 0.000 0.908 89 D CB 1.767 42.575 40.800 0.014 0.000 1.170 89 D HN 0.376 nan 8.370 nan 0.000 0.558 90 L N 2.060 123.280 121.223 -0.005 0.000 2.554 90 L HA 0.056 4.396 4.340 -0.000 0.000 0.226 90 L C 0.627 177.497 176.870 0.000 0.000 1.137 90 L CA 0.172 55.010 54.840 -0.003 0.000 0.863 90 L CB -0.186 41.869 42.059 -0.007 0.000 0.985 90 L HN 0.478 nan 8.230 nan 0.000 0.451 91 D N 0.219 120.620 120.400 0.003 0.000 2.772 91 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 91 D C 1.218 177.520 176.300 0.004 0.000 1.143 91 D CA 0.655 54.659 54.000 0.006 0.000 0.700 91 D CB -0.135 40.670 40.800 0.009 0.000 1.076 91 D HN 0.126 nan 8.370 nan 0.000 0.430 92 K N -1.131 119.270 120.400 0.001 0.000 2.168 92 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 92 K C 0.593 177.194 176.600 0.001 0.000 1.049 92 K CA 0.581 56.868 56.287 0.000 0.000 0.974 92 K CB 0.092 32.590 32.500 -0.002 0.000 0.792 92 K HN 0.206 nan 8.250 nan 0.000 0.463 93 T N 5.244 119.799 114.554 0.001 0.000 2.728 93 T HA 0.222 4.572 4.350 -0.000 0.000 0.296 93 T C -2.351 172.353 174.700 0.007 0.000 0.940 93 T CA -1.292 60.809 62.100 0.003 0.000 1.013 93 T CB 1.612 70.481 68.868 0.002 0.000 0.912 93 T HN 0.060 nan 8.240 nan 0.000 0.484 94 P HA 0.617 nan 4.420 nan 0.000 0.276 94 P C 0.297 177.605 177.300 0.012 0.000 1.244 94 P CA 0.011 63.117 63.100 0.010 0.000 0.801 94 P CB 0.991 32.696 31.700 0.008 0.000 1.006 95 G N -0.033 108.775 108.800 0.015 0.000 2.331 95 G HA2 0.187 4.147 3.960 -0.000 0.000 0.402 95 G HA3 0.187 4.147 3.960 -0.000 0.000 0.402 95 G C -1.479 173.434 174.900 0.023 0.000 1.275 95 G CA -0.706 44.404 45.100 0.016 0.000 1.003 95 G HN 0.627 nan 8.290 nan 0.000 0.500 96 T N 0.100 114.668 114.554 0.023 0.000 2.876 96 T HA 0.740 5.090 4.350 -0.000 0.000 0.289 96 T C -0.424 174.302 174.700 0.043 0.000 1.014 96 T CA 0.101 62.218 62.100 0.028 0.000 0.986 96 T CB 1.922 70.795 68.868 0.008 0.000 1.021 96 T HN 0.869 nan 8.240 nan 0.000 0.458 97 T N 1.742 116.342 114.554 0.075 0.000 2.893 97 T HA 0.610 4.960 4.350 -0.000 0.000 0.291 97 T C -1.203 173.543 174.700 0.077 0.000 1.028 97 T CA -0.776 61.395 62.100 0.118 0.000 0.995 97 T CB 1.315 70.325 68.868 0.236 0.000 1.051 97 T HN 0.562 nan 8.240 nan 0.000 0.470 98 K N 3.198 123.604 120.400 0.009 0.000 2.207 98 K HA 0.700 5.020 4.320 -0.000 0.000 0.255 98 K C -1.201 175.244 176.600 -0.258 0.000 0.941 98 K CA -0.785 55.393 56.287 -0.182 0.000 0.825 98 K CB 0.797 33.188 32.500 -0.182 0.000 1.119 98 K HN 0.543 nan 8.250 nan 0.000 0.430 99 F N -0.259 119.363 119.950 -0.547 0.000 2.629 99 F HA 0.488 5.015 4.527 -0.000 0.000 0.316 99 F C -1.389 173.975 175.800 -0.727 0.000 1.081 99 F CA -1.029 56.437 58.000 -0.889 0.000 0.954 99 F CB 1.448 39.521 39.000 -1.544 0.000 1.337 99 F HN 0.373 nan 8.300 nan 0.000 0.474 100 Q N 1.429 120.958 119.800 -0.451 0.000 2.337 100 Q HA 0.468 4.808 4.340 -0.000 0.000 0.270 100 Q C -1.618 174.192 176.000 -0.317 0.000 1.043 100 Q CA -0.862 54.701 55.803 -0.401 0.000 0.794 100 Q CB 2.652 31.234 28.738 -0.261 0.000 1.281 100 Q HN 0.569 nan 8.270 nan 0.000 0.446 101 F N 0.938 120.822 119.950 -0.109 0.000 2.563 101 F HA 0.142 4.669 4.527 -0.000 0.000 0.363 101 F C 0.328 176.140 175.800 0.021 0.000 1.123 101 F CA -0.250 57.735 58.000 -0.025 0.000 1.307 101 F CB 0.496 39.575 39.000 0.131 0.000 1.115 101 F HN 0.158 nan 8.300 nan 0.000 0.592 102 V N 4.919 124.989 119.914 0.261 0.000 2.409 102 V HA 0.533 4.652 4.120 -0.000 0.000 0.291 102 V C -0.440 175.819 176.094 0.275 0.000 1.020 102 V CA -0.716 61.702 62.300 0.196 0.000 0.848 102 V CB 1.403 33.291 31.823 0.108 0.000 0.990 102 V HN 0.467 nan 8.190 nan 0.000 0.430 103 L N 3.903 125.264 121.223 0.231 0.000 2.401 103 L HA 0.684 5.024 4.340 -0.000 0.000 0.266 103 L C 0.404 177.344 176.870 0.117 0.000 0.991 103 L CA -0.251 54.706 54.840 0.194 0.000 0.818 103 L CB 2.417 44.583 42.059 0.177 0.000 1.321 103 L HN 0.740 nan 8.230 nan 0.000 0.413 104 S N 0.933 116.685 115.700 0.087 0.000 2.632 104 S HA 0.724 5.194 4.470 -0.000 0.000 0.267 104 S C -0.386 174.233 174.600 0.031 0.000 1.276 104 S CA -0.592 57.641 58.200 0.055 0.000 0.998 104 S CB 1.184 64.412 63.200 0.047 0.000 0.953 104 S HN 0.780 nan 8.310 nan 0.000 0.547 105 N N -1.847 116.865 118.700 0.021 0.000 2.455 105 N HA 0.480 5.220 4.740 -0.000 0.000 0.278 105 N C 0.036 175.547 175.510 0.001 0.000 1.291 105 N CA -0.421 52.631 53.050 0.003 0.000 0.780 105 N CB 1.291 39.779 38.487 0.002 0.000 1.520 105 N HN 0.573 nan 8.380 nan 0.000 0.486 106 T N -3.965 110.585 114.554 -0.008 0.000 3.086 106 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 106 T C 1.292 175.989 174.700 -0.005 0.000 1.074 106 T CA 0.283 62.380 62.100 -0.006 0.000 0.988 106 T CB -0.185 68.677 68.868 -0.011 0.000 0.988 106 T HN 0.605 nan 8.240 nan 0.000 0.530 107 A N 2.255 125.072 122.820 -0.006 0.000 1.975 107 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 107 A C 1.003 178.587 177.584 -0.000 0.000 1.170 107 A CA 0.707 52.740 52.037 -0.005 0.000 0.656 107 A CB -0.283 18.712 19.000 -0.008 0.000 0.821 107 A HN 0.752 nan 8.150 nan 0.000 0.449 108 N N -3.143 115.560 118.700 0.004 0.000 3.039 108 N HA 0.227 4.967 4.740 -0.000 0.000 0.257 108 N C -0.200 175.317 175.510 0.012 0.000 1.497 108 N CA 0.237 53.292 53.050 0.008 0.000 0.861 108 N CB 0.128 38.620 38.487 0.008 0.000 1.479 108 N HN -0.064 nan 8.380 nan 0.000 0.547 109 T N -2.467 112.096 114.554 0.014 0.000 3.145 109 T HA 0.370 4.719 4.350 -0.000 0.000 0.255 109 T C -0.022 174.691 174.700 0.021 0.000 1.039 109 T CA -0.179 61.931 62.100 0.017 0.000 0.928 109 T CB -0.572 68.305 68.868 0.015 0.000 1.029 109 T HN 0.244 nan 8.240 nan 0.000 0.554 110 L N 1.824 123.060 121.223 0.022 0.000 2.371 110 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 110 L C 0.349 177.240 176.870 0.036 0.000 1.124 110 L CA -0.506 54.350 54.840 0.027 0.000 0.816 110 L CB 0.577 42.651 42.059 0.025 0.000 1.129 110 L HN 0.238 nan 8.230 nan 0.000 0.448 111 L N 2.629 123.877 121.223 0.041 0.000 2.418 111 L HA 0.408 4.747 4.340 -0.000 0.000 0.265 111 L C -0.324 176.586 176.870 0.066 0.000 1.143 111 L CA -0.686 54.188 54.840 0.056 0.000 0.809 111 L CB 1.125 43.219 42.059 0.057 0.000 1.124 111 L HN 0.252 nan 8.230 nan 0.000 0.456 112 V N 3.785 123.754 119.914 0.093 0.000 2.427 112 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 112 V C 0.067 176.246 176.094 0.142 0.000 1.034 112 V CA -0.500 61.875 62.300 0.124 0.000 0.893 112 V CB 1.634 33.549 31.823 0.154 0.000 0.982 112 V HN 0.465 nan 8.190 nan 0.000 0.452 113 L N 3.874 125.163 121.223 0.109 0.000 2.346 113 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 113 L C 0.603 177.446 176.870 -0.044 0.000 1.006 113 L CA -0.422 54.442 54.840 0.039 0.000 0.817 113 L CB 2.315 44.368 42.059 -0.008 0.000 1.272 113 L HN 0.813 nan 8.230 nan 0.000 0.421 114 S N 2.200 117.723 115.700 -0.295 0.000 2.589 114 S HA 0.395 4.865 4.470 -0.000 0.000 0.265 114 S C -2.483 171.930 174.600 -0.311 0.000 1.342 114 S CA -1.073 56.698 58.200 -0.715 0.000 1.005 114 S CB 0.298 62.880 63.200 -1.030 0.000 0.909 114 S HN 0.319 nan 8.310 nan 0.000 0.555 115 P HA 0.127 nan 4.420 nan 0.000 0.269 115 P C 0.194 177.394 177.300 -0.166 0.000 1.209 115 P CA -0.250 62.774 63.100 -0.126 0.000 0.776 115 P CB 0.271 31.936 31.700 -0.058 0.000 0.876 116 D N 0.000 120.322 120.400 -0.130 0.000 6.856 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 116 D CA 0.000 53.913 54.000 -0.146 0.000 0.868 116 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683