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 3d63_1_B DATA FIRST_RESID 3 DATA SEQUENCE FSNVPAGKDL PQDFNVIIEI PAQSEPVKYE ADKALGLLVV DRFIGTGMRY DATA SEQUENCE PVNYGFIPQT LSGDGDPVDV LVITPFPLLA GSVVRARALG MLKMTDESGV DATA SEQUENCE DAKLVAVPHD KVCPMTANLK SIDDVPAYLK DQIKHFFEQY KALEKGKWVK DATA SEQUENCE VEGWDGIDAA HKEITDGVAN FKK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.890 175.800 0.150 0.000 0.967 3 F CA 0.000 58.082 58.000 0.137 0.000 1.383 3 F CB 0.000 39.156 39.000 0.260 0.000 1.145 4 S N 0.485 116.357 115.700 0.287 0.000 2.499 4 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 4 S C 1.399 176.073 174.600 0.123 0.000 1.050 4 S CA 0.780 59.105 58.200 0.209 0.000 0.928 4 S CB -0.087 63.232 63.200 0.197 0.000 0.803 4 S HN 0.467 nan 8.310 nan 0.000 0.506 5 N N 1.181 119.926 118.700 0.076 0.000 2.214 5 N HA 0.098 4.838 4.740 -0.000 0.000 0.214 5 N C -0.359 175.146 175.510 -0.009 0.000 1.132 5 N CA -0.003 53.067 53.050 0.034 0.000 0.856 5 N CB 0.021 38.524 38.487 0.027 0.000 1.020 5 N HN 0.105 nan 8.380 nan 0.000 0.509 6 V N 2.717 122.616 119.914 -0.026 0.000 2.385 6 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 6 V C -2.091 173.966 176.094 -0.061 0.000 1.043 6 V CA -1.506 60.752 62.300 -0.069 0.000 0.906 6 V CB 1.163 32.911 31.823 -0.125 0.000 0.995 6 V HN 0.060 nan 8.190 nan 0.000 0.467 7 P HA 0.175 nan 4.420 nan 0.000 0.272 7 P C 0.578 177.844 177.300 -0.056 0.000 1.230 7 P CA -0.224 62.846 63.100 -0.050 0.000 0.788 7 P CB 0.902 32.581 31.700 -0.035 0.000 0.949 8 A N 1.613 124.400 122.820 -0.055 0.000 2.015 8 A HA 0.323 4.643 4.320 -0.000 0.000 0.219 8 A C 1.044 178.642 177.584 0.024 0.000 1.163 8 A CA 1.735 53.749 52.037 -0.039 0.000 0.646 8 A CB -1.084 17.883 19.000 -0.054 0.000 0.806 8 A HN 0.749 nan 8.150 nan 0.000 0.448 9 G N -2.463 106.343 108.800 0.010 0.000 2.361 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.299 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.299 9 G C -0.114 174.786 174.900 -0.000 0.000 1.544 9 G CA -0.150 44.965 45.100 0.026 0.000 0.860 9 G HN 0.000 nan 8.290 nan 0.000 0.610 10 K N -0.915 119.479 120.400 -0.011 0.000 2.243 10 K HA 0.141 4.461 4.320 -0.000 0.000 0.201 10 K C -0.034 176.560 176.600 -0.009 0.000 1.051 10 K CA 1.023 57.298 56.287 -0.020 0.000 0.970 10 K CB 0.378 32.856 32.500 -0.037 0.000 0.755 10 K HN 0.353 nan 8.250 nan 0.000 0.465 11 D N 0.442 120.843 120.400 0.001 0.000 2.527 11 D HA 0.161 4.801 4.640 -0.000 0.000 0.242 11 D C -1.185 175.117 176.300 0.003 0.000 1.285 11 D CA -0.242 53.759 54.000 0.001 0.000 0.886 11 D CB 0.213 41.014 40.800 0.002 0.000 1.402 11 D HN -0.113 nan 8.370 nan 0.000 0.528 12 L N 2.795 124.019 121.223 0.001 0.000 2.439 12 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 12 L C -1.009 175.824 176.870 -0.062 0.000 1.179 12 L CA -1.059 53.775 54.840 -0.010 0.000 0.828 12 L CB 0.769 42.825 42.059 -0.005 0.000 1.106 12 L HN 0.307 nan 8.230 nan 0.000 0.467 13 P HA 0.097 nan 4.420 nan 0.000 0.267 13 P C 0.717 177.897 177.300 -0.200 0.000 1.289 13 P CA 0.052 63.052 63.100 -0.168 0.000 0.866 13 P CB 0.653 32.215 31.700 -0.231 0.000 1.309 14 Q N 0.229 119.879 119.800 -0.251 0.000 2.167 14 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 14 Q C 0.554 176.637 176.000 0.139 0.000 0.970 14 Q CA 1.206 56.954 55.803 -0.091 0.000 0.855 14 Q CB -0.227 28.493 28.738 -0.031 0.000 0.911 14 Q HN 0.154 nan 8.270 nan 0.000 0.438 15 D N -0.338 120.121 120.400 0.098 0.000 2.420 15 D HA 0.225 4.865 4.640 -0.000 0.000 0.255 15 D C -1.348 174.980 176.300 0.047 0.000 1.185 15 D CA -0.569 53.434 54.000 0.006 0.000 0.904 15 D CB 0.156 40.964 40.800 0.013 0.000 1.102 15 D HN -0.022 nan 8.370 nan 0.000 0.534 16 F N 0.690 120.635 119.950 -0.008 0.000 2.611 16 F HA 0.640 5.167 4.527 0.000 0.000 0.324 16 F C -0.436 175.339 175.800 -0.042 0.000 1.061 16 F CA -1.152 56.830 58.000 -0.031 0.000 0.954 16 F CB 1.003 39.987 39.000 -0.027 0.000 1.301 16 F HN -0.143 nan 8.300 nan 0.000 0.482 17 N N 0.748 119.522 118.700 0.124 0.000 2.405 17 N HA 0.608 5.348 4.740 -0.000 0.000 0.299 17 N C -1.438 174.095 175.510 0.037 0.000 1.075 17 N CA -0.531 52.518 53.050 -0.001 0.000 0.884 17 N CB 2.357 40.806 38.487 -0.064 0.000 1.194 17 N HN 0.523 nan 8.380 nan 0.000 0.491 18 V N 2.498 122.383 119.914 -0.049 0.000 2.531 18 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 18 V C 0.137 176.089 176.094 -0.236 0.000 1.034 18 V CA -0.736 61.499 62.300 -0.107 0.000 0.865 18 V CB 1.663 33.486 31.823 0.000 0.000 0.995 18 V HN 0.499 nan 8.190 nan 0.000 0.424 19 I N 5.554 125.853 120.570 -0.452 0.000 2.325 19 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 19 I C -0.153 175.804 176.117 -0.267 0.000 1.019 19 I CA -0.418 60.621 61.300 -0.435 0.000 1.302 19 I CB 1.079 38.665 38.000 -0.690 0.000 1.401 19 I HN 0.364 nan 8.210 nan 0.000 0.485 20 I N 6.521 127.024 120.570 -0.112 0.000 2.588 20 I HA 0.076 4.246 4.170 -0.000 0.000 0.283 20 I C 1.040 177.193 176.117 0.061 0.000 1.119 20 I CA 0.551 61.835 61.300 -0.027 0.000 1.419 20 I CB 0.653 38.649 38.000 -0.008 0.000 1.394 20 I HN 0.746 nan 8.210 nan 0.000 0.562 21 E N 4.624 124.879 120.200 0.093 0.000 2.280 21 E HA 0.334 4.684 4.350 -0.000 0.000 0.197 21 E C -0.178 176.480 176.600 0.097 0.000 0.913 21 E CA 0.226 56.721 56.400 0.159 0.000 0.995 21 E CB 0.580 30.438 29.700 0.263 0.000 0.991 21 E HN 0.466 nan 8.360 nan 0.000 0.484 22 I N 2.837 123.456 120.570 0.081 0.000 2.382 22 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 22 I C -2.560 173.522 176.117 -0.058 0.000 1.002 22 I CA -2.515 58.733 61.300 -0.088 0.000 1.135 22 I CB 1.644 39.409 38.000 -0.393 0.000 1.288 22 I HN -0.183 nan 8.210 nan 0.000 0.448 23 P HA 0.159 nan 4.420 nan 0.000 0.275 23 P C -0.161 177.146 177.300 0.011 0.000 1.228 23 P CA -0.233 62.869 63.100 0.004 0.000 0.786 23 P CB 0.803 32.516 31.700 0.021 0.000 0.927 24 A N 3.004 125.847 122.820 0.038 0.000 2.583 24 A HA -0.031 4.289 4.320 -0.000 0.000 0.231 24 A C 0.838 178.460 177.584 0.062 0.000 1.065 24 A CA 0.563 52.629 52.037 0.048 0.000 0.760 24 A CB -0.538 18.489 19.000 0.045 0.000 1.001 24 A HN 0.644 nan 8.150 nan 0.000 0.509 25 Q N -0.740 119.102 119.800 0.069 0.000 2.305 25 Q HA -0.158 4.181 4.340 -0.000 0.000 0.203 25 Q C 0.572 176.641 176.000 0.114 0.000 0.663 25 Q CA 1.355 57.205 55.803 0.079 0.000 1.389 25 Q CB -2.636 26.145 28.738 0.072 0.000 1.566 25 Q HN 0.817 nan 8.270 nan 0.000 0.755 26 S N 1.496 117.281 115.700 0.141 0.000 2.559 26 S HA 0.051 4.521 4.470 -0.000 0.000 0.282 26 S C 0.706 175.457 174.600 0.252 0.000 1.336 26 S CA 0.334 58.636 58.200 0.170 0.000 1.037 26 S CB 0.378 63.642 63.200 0.106 0.000 0.853 26 S HN 0.326 nan 8.310 nan 0.000 0.523 27 E N 3.259 123.575 120.200 0.194 0.000 2.373 27 E HA 0.149 4.499 4.350 -0.000 0.000 0.267 27 E C -2.495 174.236 176.600 0.218 0.000 1.032 27 E CA -1.649 54.853 56.400 0.170 0.000 0.889 27 E CB 0.159 29.934 29.700 0.124 0.000 0.984 27 E HN 0.214 nan 8.360 nan 0.000 0.425 28 P HA 0.111 nan 4.420 nan 0.000 0.238 28 P C -1.051 176.189 177.300 -0.100 0.000 1.794 28 P CA -0.249 62.884 63.100 0.055 0.000 1.088 28 P CB 0.170 31.850 31.700 -0.034 0.000 1.923 29 V N 2.903 122.750 119.914 -0.111 0.000 2.668 29 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 29 V C 0.091 176.045 176.094 -0.234 0.000 1.071 29 V CA -0.815 61.225 62.300 -0.433 0.000 0.894 29 V CB 2.719 34.124 31.823 -0.696 0.000 1.008 29 V HN 0.208 nan 8.190 nan 0.000 0.425 30 K N 4.191 124.406 120.400 -0.309 0.000 2.253 30 K HA 0.581 4.901 4.320 -0.000 0.000 0.277 30 K C -1.407 175.034 176.600 -0.265 0.000 1.053 30 K CA -0.315 55.889 56.287 -0.139 0.000 0.892 30 K CB 0.660 33.124 32.500 -0.059 0.000 1.102 30 K HN 0.599 nan 8.250 nan 0.000 0.469 31 Y N 1.509 121.784 120.300 -0.041 0.000 2.519 31 Y HA 0.387 4.937 4.550 -0.000 0.000 0.324 31 Y C 0.098 175.992 175.900 -0.010 0.000 1.214 31 Y CA -0.669 57.415 58.100 -0.028 0.000 1.260 31 Y CB 1.644 40.089 38.460 -0.025 0.000 1.311 31 Y HN 0.491 nan 8.280 nan 0.000 0.505 32 E N 1.066 121.367 120.200 0.168 0.000 2.466 32 E HA 0.371 4.721 4.350 -0.000 0.000 0.308 32 E C -1.549 175.095 176.600 0.073 0.000 0.933 32 E CA -0.548 55.903 56.400 0.085 0.000 0.800 32 E CB 1.153 30.880 29.700 0.045 0.000 1.434 32 E HN 0.805 nan 8.360 nan 0.000 0.389 33 A N 4.024 126.878 122.820 0.056 0.000 2.561 33 A HA -0.039 4.281 4.320 -0.000 0.000 0.251 33 A C 0.280 177.882 177.584 0.029 0.000 1.062 33 A CA 0.610 52.669 52.037 0.037 0.000 0.761 33 A CB 0.046 19.057 19.000 0.019 0.000 0.986 33 A HN 0.564 nan 8.150 nan 0.000 0.510 34 D N 2.939 123.357 120.400 0.030 0.000 2.280 34 D HA 0.406 5.046 4.640 -0.000 0.000 0.243 34 D C 1.344 177.654 176.300 0.016 0.000 1.129 34 D CA 0.518 54.532 54.000 0.022 0.000 0.848 34 D CB 1.162 41.977 40.800 0.025 0.000 1.107 34 D HN 0.635 nan 8.370 nan 0.000 0.471 35 K N 2.616 123.023 120.400 0.012 0.000 2.044 35 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 35 K C 1.762 178.367 176.600 0.009 0.000 1.049 35 K CA 1.282 57.574 56.287 0.008 0.000 0.945 35 K CB -0.735 31.768 32.500 0.005 0.000 0.724 35 K HN 0.535 nan 8.250 nan 0.000 0.440 36 A N -0.615 122.211 122.820 0.009 0.000 2.277 36 A HA 0.368 4.688 4.320 -0.000 0.000 0.208 36 A C 1.753 179.343 177.584 0.010 0.000 1.202 36 A CA 1.365 53.407 52.037 0.008 0.000 0.762 36 A CB -0.295 18.710 19.000 0.008 0.000 0.770 36 A HN 0.458 nan 8.150 nan 0.000 0.487 37 L N -3.952 117.278 121.223 0.012 0.000 2.877 37 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 37 L C 1.387 178.265 176.870 0.014 0.000 1.027 37 L CA 1.481 56.330 54.840 0.014 0.000 1.135 37 L CB 0.036 42.105 42.059 0.017 0.000 2.080 37 L HN 0.644 nan 8.230 nan 0.000 0.560 38 G N 0.751 109.559 108.800 0.013 0.000 2.143 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 38 G C -0.296 174.612 174.900 0.013 0.000 0.991 38 G CA 0.653 45.760 45.100 0.011 0.000 0.689 38 G HN 0.170 nan 8.290 nan 0.000 0.522 39 L N -0.406 120.828 121.223 0.019 0.000 2.354 39 L HA 0.670 5.010 4.340 -0.000 0.000 0.264 39 L C 0.600 177.491 176.870 0.036 0.000 1.008 39 L CA -1.037 53.817 54.840 0.024 0.000 0.819 39 L CB 1.730 43.806 42.059 0.029 0.000 1.339 39 L HN 0.089 nan 8.230 nan 0.000 0.420 40 L N 2.319 123.567 121.223 0.042 0.000 2.360 40 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 40 L C -0.546 176.403 176.870 0.133 0.000 1.121 40 L CA -0.330 54.560 54.840 0.084 0.000 0.845 40 L CB 1.033 43.124 42.059 0.052 0.000 1.143 40 L HN 0.256 nan 8.230 nan 0.000 0.452 41 V N 4.537 124.533 119.914 0.136 0.000 2.483 41 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 41 V C 0.198 176.351 176.094 0.099 0.000 1.035 41 V CA -0.734 61.631 62.300 0.109 0.000 0.896 41 V CB 2.123 33.981 31.823 0.057 0.000 0.986 41 V HN 0.384 nan 8.190 nan 0.000 0.447 42 V N 4.534 124.465 119.914 0.028 0.000 2.421 42 V HA 0.056 4.176 4.120 -0.000 0.000 0.271 42 V C 1.039 177.055 176.094 -0.129 0.000 1.031 42 V CA 0.294 62.476 62.300 -0.198 0.000 1.032 42 V CB 0.449 32.168 31.823 -0.174 0.000 1.009 42 V HN 0.964 nan 8.190 nan 0.000 0.477 43 D N 4.512 124.803 120.400 -0.181 0.000 2.178 43 D HA 0.077 4.717 4.640 -0.000 0.000 0.217 43 D C 0.972 177.227 176.300 -0.075 0.000 0.992 43 D CA 0.876 54.821 54.000 -0.092 0.000 0.895 43 D CB 0.653 41.410 40.800 -0.073 0.000 1.031 43 D HN 0.725 nan 8.370 nan 0.000 0.453 44 R N -1.621 118.807 120.500 -0.121 0.000 2.747 44 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 44 R C -1.521 174.709 176.300 -0.115 0.000 1.032 44 R CA -0.744 55.339 56.100 -0.028 0.000 0.896 44 R CB 0.187 30.486 30.300 -0.001 0.000 1.253 44 R HN -0.153 nan 8.270 nan 0.000 0.461 45 F N 1.367 121.240 119.950 -0.128 0.000 2.404 45 F HA 0.430 4.957 4.527 -0.000 0.000 0.358 45 F C 0.332 176.037 175.800 -0.158 0.000 1.120 45 F CA -0.743 57.183 58.000 -0.123 0.000 1.144 45 F CB 1.203 40.145 39.000 -0.096 0.000 1.133 45 F HN 0.183 nan 8.300 nan 0.000 0.495 46 I N 3.783 124.290 120.570 -0.105 0.000 2.416 46 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 46 I C 0.889 176.811 176.117 -0.325 0.000 1.051 46 I CA 0.316 61.437 61.300 -0.299 0.000 1.375 46 I CB 0.236 37.998 38.000 -0.397 0.000 1.407 46 I HN 0.857 nan 8.210 nan 0.000 0.516 47 G N 4.725 113.278 108.800 -0.411 0.000 2.539 47 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.256 47 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.256 47 G C 0.560 175.356 174.900 -0.174 0.000 1.233 47 G CA 0.209 45.095 45.100 -0.356 0.000 0.936 47 G HN 0.788 nan 8.290 nan 0.000 0.571 48 T N -2.381 112.094 114.554 -0.131 0.000 3.069 48 T HA 0.521 4.871 4.350 -0.000 0.000 0.252 48 T C 1.927 176.619 174.700 -0.013 0.000 1.053 48 T CA 1.443 63.511 62.100 -0.053 0.000 0.964 48 T CB 0.514 69.369 68.868 -0.022 0.000 1.005 48 T HN 2.773 nan 8.240 nan 0.000 0.532 49 G N 1.185 109.979 108.800 -0.011 0.000 2.159 49 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.170 49 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.170 49 G C -0.187 174.750 174.900 0.062 0.000 1.007 49 G CA -0.143 44.983 45.100 0.042 0.000 0.672 49 G HN 0.595 nan 8.290 nan 0.000 0.507 50 M N 1.333 120.969 119.600 0.061 0.000 2.211 50 M HA 0.521 5.000 4.480 -0.000 0.000 0.356 50 M C 0.880 177.264 176.300 0.141 0.000 1.216 50 M CA -0.442 54.936 55.300 0.129 0.000 1.134 50 M CB 0.503 33.223 32.600 0.200 0.000 1.564 50 M HN 0.231 nan 8.290 nan 0.000 0.463 51 R N 2.635 123.190 120.500 0.092 0.000 2.582 51 R HA 0.200 4.540 4.340 -0.000 0.000 0.271 51 R C -1.194 174.993 176.300 -0.187 0.000 1.078 51 R CA -0.391 55.726 56.100 0.029 0.000 1.127 51 R CB 0.515 30.854 30.300 0.065 0.000 1.038 51 R HN 0.540 nan 8.270 nan 0.000 0.500 52 Y N 2.413 122.548 120.300 -0.276 0.000 2.721 52 Y HA -0.022 4.527 4.550 -0.000 0.000 0.329 52 Y C -1.186 174.461 175.900 -0.423 0.000 1.211 52 Y CA -0.956 56.734 58.100 -0.684 0.000 1.512 52 Y CB 0.309 38.554 38.460 -0.358 0.000 1.249 52 Y HN 0.499 nan 8.280 nan 0.000 0.549 53 P HA 0.046 nan 4.420 nan 0.000 0.264 53 P C -0.598 176.680 177.300 -0.036 0.000 1.259 53 P CA 0.569 63.592 63.100 -0.129 0.000 0.841 53 P CB 0.573 32.209 31.700 -0.106 0.000 1.232 54 V N -4.107 115.796 119.914 -0.018 0.000 3.182 54 V HA 0.545 4.665 4.120 -0.000 0.000 0.308 54 V C -0.764 175.377 176.094 0.077 0.000 1.240 54 V CA -1.367 60.964 62.300 0.051 0.000 1.063 54 V CB 1.343 33.230 31.823 0.107 0.000 1.076 54 V HN -0.234 nan 8.190 nan 0.000 0.446 55 N N 1.054 119.807 118.700 0.088 0.000 2.520 55 N HA 0.340 5.080 4.740 -0.000 0.000 0.273 55 N C -1.381 174.229 175.510 0.167 0.000 1.155 55 N CA 0.078 53.184 53.050 0.093 0.000 0.967 55 N CB 1.316 39.841 38.487 0.062 0.000 1.092 55 N HN 0.898 nan 8.380 nan 0.000 0.457 56 Y N 0.461 120.772 120.300 0.019 0.000 2.393 56 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 56 Y C 0.196 176.141 175.900 0.075 0.000 0.988 56 Y CA -0.389 57.752 58.100 0.068 0.000 1.078 56 Y CB 1.168 39.665 38.460 0.061 0.000 1.203 56 Y HN 0.610 nan 8.280 nan 0.000 0.453 57 G N 3.850 112.322 108.800 -0.547 0.000 2.731 57 G HA2 0.515 4.475 3.960 -0.000 0.000 0.309 57 G HA3 0.515 4.475 3.960 -0.000 0.000 0.309 57 G C -2.006 172.718 174.900 -0.294 0.000 1.273 57 G CA -0.601 44.285 45.100 -0.357 0.000 0.798 57 G HN 0.826 nan 8.290 nan 0.000 0.509 58 F N -1.177 118.654 119.950 -0.199 0.000 2.626 58 F HA 0.790 5.317 4.527 -0.000 0.000 0.311 58 F C -0.811 174.957 175.800 -0.053 0.000 1.088 58 F CA -1.639 56.283 58.000 -0.130 0.000 0.949 58 F CB 1.359 40.304 39.000 -0.091 0.000 1.322 58 F HN 0.405 nan 8.300 nan 0.000 0.461 59 I N 4.225 124.852 120.570 0.095 0.000 2.352 59 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 59 I C -2.127 174.063 176.117 0.121 0.000 1.036 59 I CA -1.876 59.430 61.300 0.011 0.000 1.336 59 I CB 1.004 38.990 38.000 -0.023 0.000 1.407 59 I HN 0.358 nan 8.210 nan 0.000 0.497 60 P HA 0.044 nan 4.420 nan 0.000 0.274 60 P C -0.825 176.368 177.300 -0.179 0.000 1.231 60 P CA -0.083 63.059 63.100 0.070 0.000 0.790 60 P CB 0.603 32.297 31.700 -0.009 0.000 0.951 61 Q N -1.890 117.621 119.800 -0.481 0.000 2.464 61 Q HA -0.117 4.223 4.340 -0.000 0.000 0.304 61 Q C -0.344 175.025 176.000 -1.052 0.000 1.401 61 Q CA 0.835 55.823 55.803 -1.359 0.000 0.806 61 Q CB -2.417 25.874 28.738 -0.744 0.000 1.134 61 Q HN 0.806 nan 8.270 nan 0.000 0.411 62 T N -2.523 111.662 114.554 -0.616 0.000 2.883 62 T HA 0.789 5.139 4.350 -0.000 0.000 0.301 62 T C -1.310 173.499 174.700 0.181 0.000 1.158 62 T CA -1.067 60.977 62.100 -0.093 0.000 1.007 62 T CB 2.363 71.204 68.868 -0.046 0.000 1.186 62 T HN 0.130 nan 8.240 nan 0.000 0.499 63 L N 2.450 123.803 121.223 0.215 0.000 2.476 63 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 63 L C 0.594 177.514 176.870 0.084 0.000 0.965 63 L CA -0.219 54.723 54.840 0.171 0.000 0.845 63 L CB 2.133 44.307 42.059 0.192 0.000 1.259 63 L HN 1.036 nan 8.230 nan 0.000 0.403 64 S N 1.548 117.277 115.700 0.049 0.000 2.568 64 S HA 0.419 4.889 4.470 -0.000 0.000 0.232 64 S C 1.058 175.665 174.600 0.012 0.000 0.975 64 S CA 0.188 58.402 58.200 0.023 0.000 0.949 64 S CB 0.034 63.241 63.200 0.012 0.000 0.829 64 S HN 1.709 nan 8.310 nan 0.000 0.479 65 G N 1.406 110.215 108.800 0.015 0.000 2.148 65 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 65 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 65 G C 0.286 175.184 174.900 -0.004 0.000 0.981 65 G CA 0.345 45.447 45.100 0.003 0.000 0.670 65 G HN 0.562 nan 8.290 nan 0.000 0.528 66 D N -0.426 119.973 120.400 -0.002 0.000 2.469 66 D HA 0.385 5.025 4.640 -0.000 0.000 0.215 66 D C 1.981 178.276 176.300 -0.008 0.000 1.154 66 D CA 1.032 55.027 54.000 -0.008 0.000 0.832 66 D CB -0.461 40.335 40.800 -0.008 0.000 1.008 66 D HN 1.233 nan 8.370 nan 0.000 0.506 67 G N 0.809 109.608 108.800 -0.002 0.000 2.302 67 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 67 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 67 G C 0.278 175.178 174.900 -0.001 0.000 0.995 67 G CA 0.648 45.746 45.100 -0.004 0.000 0.622 67 G HN 0.396 nan 8.290 nan 0.000 0.538 68 D N 1.681 122.080 120.400 -0.003 0.000 2.340 68 D HA 0.543 5.183 4.640 -0.000 0.000 0.251 68 D C -1.811 174.488 176.300 -0.002 0.000 1.080 68 D CA -1.415 52.575 54.000 -0.017 0.000 0.971 68 D CB 1.277 42.071 40.800 -0.010 0.000 1.137 68 D HN 0.173 nan 8.370 nan 0.000 0.475 69 P HA 0.062 nan 4.420 nan 0.000 0.274 69 P C -0.195 177.125 177.300 0.033 0.000 1.256 69 P CA -0.465 62.636 63.100 0.002 0.000 0.795 69 P CB 0.559 32.216 31.700 -0.072 0.000 1.038 70 V N 1.180 121.121 119.914 0.045 0.000 2.872 70 V HA 0.031 4.151 4.120 -0.000 0.000 0.307 70 V C 0.613 176.732 176.094 0.043 0.000 1.072 70 V CA 0.896 63.206 62.300 0.018 0.000 1.148 70 V CB -0.164 31.637 31.823 -0.037 0.000 0.954 70 V HN 0.544 nan 8.190 nan 0.000 0.490 71 D N 2.460 122.869 120.400 0.014 0.000 2.502 71 D HA 0.629 5.269 4.640 -0.000 0.000 0.249 71 D C -1.095 175.199 176.300 -0.010 0.000 1.092 71 D CA -0.036 53.968 54.000 0.008 0.000 0.839 71 D CB 1.861 42.714 40.800 0.088 0.000 1.264 71 D HN 0.270 nan 8.370 nan 0.000 0.511 72 V N 3.343 123.201 119.914 -0.094 0.000 2.686 72 V HA 0.381 4.500 4.120 -0.000 0.000 0.306 72 V C -0.805 175.314 176.094 0.041 0.000 1.065 72 V CA -0.936 61.364 62.300 -0.000 0.000 0.894 72 V CB 1.818 33.664 31.823 0.039 0.000 1.004 72 V HN 0.366 nan 8.190 nan 0.000 0.424 73 L N 5.105 126.434 121.223 0.176 0.000 2.255 73 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 73 L C -0.006 176.963 176.870 0.165 0.000 1.046 73 L CA -0.154 54.829 54.840 0.238 0.000 0.816 73 L CB 1.216 43.460 42.059 0.309 0.000 1.197 73 L HN 0.470 nan 8.230 nan 0.000 0.427 74 V N 5.474 125.464 119.914 0.126 0.000 2.350 74 V HA 0.394 4.514 4.120 -0.000 0.000 0.276 74 V C 0.503 176.640 176.094 0.073 0.000 1.028 74 V CA -0.517 61.837 62.300 0.089 0.000 0.860 74 V CB 1.393 33.250 31.823 0.056 0.000 0.990 74 V HN 0.462 nan 8.190 nan 0.000 0.453 75 I N 5.824 126.428 120.570 0.058 0.000 2.325 75 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 75 I C 0.500 176.627 176.117 0.017 0.000 1.019 75 I CA 0.279 61.597 61.300 0.031 0.000 1.302 75 I CB 1.287 39.295 38.000 0.012 0.000 1.401 75 I HN 0.799 nan 8.210 nan 0.000 0.485 76 T N 2.832 117.394 114.554 0.013 0.000 2.868 76 T HA 0.442 4.792 4.350 -0.000 0.000 0.306 76 T C -2.123 172.561 174.700 -0.027 0.000 1.224 76 T CA -1.294 60.814 62.100 0.013 0.000 1.012 76 T CB 1.998 70.893 68.868 0.044 0.000 1.221 76 T HN 0.316 nan 8.240 nan 0.000 0.499 77 P HA 0.261 nan 4.420 nan 0.000 0.227 77 P C -0.521 176.430 177.300 -0.582 0.000 1.161 77 P CA 0.357 63.294 63.100 -0.272 0.000 0.788 77 P CB 0.001 31.557 31.700 -0.240 0.000 0.822 78 F N -0.190 119.775 119.950 0.024 0.000 2.576 78 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 78 F C -2.345 173.467 175.800 0.019 0.000 1.078 78 F CA -2.935 55.078 58.000 0.022 0.000 0.921 78 F CB 0.973 39.982 39.000 0.015 0.000 1.232 78 F HN -0.369 nan 8.300 nan 0.000 0.459 79 P HA 0.203 nan 4.420 nan 0.000 0.269 79 P C -0.877 176.483 177.300 0.099 0.000 1.215 79 P CA -0.053 63.117 63.100 0.116 0.000 0.780 79 P CB 0.564 32.323 31.700 0.099 0.000 0.898 80 L N 2.016 123.276 121.223 0.063 0.000 2.322 80 L HA 0.366 4.706 4.340 -0.000 0.000 0.279 80 L C 0.435 177.321 176.870 0.027 0.000 1.036 80 L CA -1.060 53.803 54.840 0.038 0.000 0.807 80 L CB 0.737 42.810 42.059 0.023 0.000 1.226 80 L HN 0.219 nan 8.230 nan 0.000 0.433 81 L N 2.609 123.842 121.223 0.016 0.000 2.499 81 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 81 L C 0.772 177.652 176.870 0.016 0.000 1.195 81 L CA -0.082 54.766 54.840 0.013 0.000 0.882 81 L CB 0.784 42.845 42.059 0.003 0.000 1.133 81 L HN 0.736 nan 8.230 nan 0.000 0.483 82 A N 3.046 125.883 122.820 0.028 0.000 2.546 82 A HA 0.406 4.726 4.320 -0.000 0.000 0.243 82 A C 1.253 178.879 177.584 0.070 0.000 1.063 82 A CA 0.580 52.647 52.037 0.051 0.000 0.757 82 A CB -0.090 18.939 19.000 0.048 0.000 0.991 82 A HN 1.143 nan 8.150 nan 0.000 0.503 83 G N 1.341 110.207 108.800 0.110 0.000 2.217 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 83 G C 0.727 175.605 174.900 -0.038 0.000 0.990 83 G CA 0.901 46.086 45.100 0.141 0.000 0.627 83 G HN 2.171 nan 8.290 nan 0.000 0.522 84 S N -0.654 115.022 115.700 -0.041 0.000 2.624 84 S HA 0.707 5.176 4.470 -0.000 0.000 0.263 84 S C 0.060 174.582 174.600 -0.130 0.000 1.287 84 S CA 0.057 58.204 58.200 -0.088 0.000 0.990 84 S CB 2.296 65.462 63.200 -0.057 0.000 0.950 84 S HN 1.142 nan 8.310 nan 0.000 0.561 85 V N 1.290 121.118 119.914 -0.143 0.000 2.540 85 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 85 V C -0.470 175.553 176.094 -0.118 0.000 1.035 85 V CA -0.785 61.421 62.300 -0.158 0.000 0.873 85 V CB 1.491 33.205 31.823 -0.181 0.000 0.992 85 V HN 0.813 nan 8.190 nan 0.000 0.428 86 V N 5.726 125.573 119.914 -0.111 0.000 2.540 86 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 86 V C 0.083 176.108 176.094 -0.113 0.000 1.035 86 V CA -0.792 61.452 62.300 -0.092 0.000 0.873 86 V CB 1.801 33.585 31.823 -0.065 0.000 0.992 86 V HN 0.947 nan 8.190 nan 0.000 0.428 87 R N 4.906 125.336 120.500 -0.117 0.000 2.316 87 R HA 0.681 5.021 4.340 -0.000 0.000 0.314 87 R C -0.296 175.901 176.300 -0.172 0.000 1.069 87 R CA 0.530 56.542 56.100 -0.146 0.000 0.959 87 R CB 0.845 31.061 30.300 -0.140 0.000 0.987 87 R HN 0.912 nan 8.270 nan 0.000 0.446 88 A N 4.551 127.150 122.820 -0.368 0.000 2.486 88 A HA 0.730 5.050 4.320 -0.000 0.000 0.289 88 A C -1.227 175.822 177.584 -0.892 0.000 1.176 88 A CA -1.031 50.690 52.037 -0.528 0.000 0.757 88 A CB 1.458 20.170 19.000 -0.480 0.000 1.337 88 A HN 0.900 nan 8.150 nan 0.000 0.423 89 R N -0.285 119.858 120.500 -0.596 0.000 2.740 89 R HA 0.785 5.125 4.340 -0.000 0.000 0.273 89 R C -0.544 175.825 176.300 0.115 0.000 0.998 89 R CA -0.320 55.609 56.100 -0.285 0.000 0.900 89 R CB 1.769 32.007 30.300 -0.105 0.000 1.223 89 R HN 1.150 nan 8.270 nan 0.000 0.466 90 A N 2.416 125.496 122.820 0.433 0.000 2.340 90 A HA 0.435 4.755 4.320 -0.000 0.000 0.268 90 A C 0.476 178.129 177.584 0.115 0.000 1.100 90 A CA -0.775 51.466 52.037 0.339 0.000 0.803 90 A CB 0.446 19.612 19.000 0.276 0.000 1.043 90 A HN 0.819 nan 8.150 nan 0.000 0.488 91 L N 0.993 122.265 121.223 0.082 0.000 2.609 91 L HA 0.401 4.741 4.340 -0.000 0.000 0.230 91 L C 1.245 178.121 176.870 0.010 0.000 1.064 91 L CA 0.858 55.712 54.840 0.023 0.000 0.873 91 L CB 0.241 42.312 42.059 0.020 0.000 1.139 91 L HN 1.022 nan 8.230 nan 0.000 0.490 92 G N -0.000 108.823 108.800 0.039 0.000 2.439 92 G HA2 0.194 4.154 3.960 -0.000 0.000 0.186 92 G HA3 0.194 4.154 3.960 -0.000 0.000 0.186 92 G C -1.368 173.590 174.900 0.097 0.000 1.260 92 G CA -0.651 44.480 45.100 0.053 0.000 1.020 92 G HN -0.111 nan 8.290 nan 0.000 0.470 93 M N -0.178 119.513 119.600 0.153 0.000 2.414 93 M HA 0.478 4.958 4.480 -0.000 0.000 0.287 93 M C -1.681 174.699 176.300 0.134 0.000 1.181 93 M CA -0.548 54.824 55.300 0.121 0.000 0.933 93 M CB 2.760 35.382 32.600 0.037 0.000 1.732 93 M HN 0.572 nan 8.290 nan 0.000 0.486 94 L N 3.752 124.973 121.223 -0.002 0.000 2.264 94 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 94 L C -0.842 175.847 176.870 -0.301 0.000 1.044 94 L CA 0.147 54.792 54.840 -0.325 0.000 0.807 94 L CB 0.550 42.321 42.059 -0.480 0.000 1.192 94 L HN 0.500 nan 8.230 nan 0.000 0.425 95 K N 6.867 127.081 120.400 -0.310 0.000 2.211 95 K HA 0.611 4.930 4.320 -0.000 0.000 0.275 95 K C -0.974 175.477 176.600 -0.249 0.000 1.024 95 K CA -0.329 55.823 56.287 -0.225 0.000 0.887 95 K CB 1.508 33.922 32.500 -0.143 0.000 1.084 95 K HN 0.592 nan 8.250 nan 0.000 0.463 96 M N 1.251 120.725 119.600 -0.210 0.000 2.572 96 M HA 0.263 4.743 4.480 -0.000 0.000 0.299 96 M C -0.396 175.843 176.300 -0.102 0.000 1.205 96 M CA -0.912 54.287 55.300 -0.168 0.000 0.876 96 M CB 2.587 35.047 32.600 -0.233 0.000 1.728 96 M HN 0.634 nan 8.290 nan 0.000 0.458 97 T N -2.339 112.197 114.554 -0.030 0.000 2.895 97 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 97 T C -0.928 173.729 174.700 -0.072 0.000 1.014 97 T CA -0.720 61.381 62.100 0.001 0.000 1.037 97 T CB 2.014 70.960 68.868 0.130 0.000 1.006 97 T HN 0.569 nan 8.240 nan 0.000 0.468 98 D N -0.595 119.622 120.400 -0.305 0.000 2.621 98 D HA 0.250 4.890 4.640 -0.000 0.000 0.255 98 D C 1.064 176.597 176.300 -1.279 0.000 1.122 98 D CA -0.714 52.878 54.000 -0.679 0.000 1.096 98 D CB 1.660 42.219 40.800 -0.402 0.000 1.282 98 D HN 0.713 nan 8.370 nan 0.000 0.619 99 E N -0.781 118.595 120.200 -1.374 0.000 2.478 99 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 99 E C -0.197 176.150 176.600 -0.421 0.000 1.045 99 E CA 0.341 56.051 56.400 -1.149 0.000 0.868 99 E CB 0.066 29.187 29.700 -0.966 0.000 0.885 99 E HN 0.205 nan 8.360 nan 0.000 0.505 100 S N -0.516 114.959 115.700 -0.374 0.000 3.021 100 S HA 0.586 5.056 4.470 -0.000 0.000 0.252 100 S C 0.456 174.961 174.600 -0.159 0.000 0.996 100 S CA -0.339 57.744 58.200 -0.195 0.000 1.084 100 S CB 1.179 64.284 63.200 -0.158 0.000 1.021 100 S HN 0.599 nan 8.310 nan 0.000 0.566 101 G N 1.305 109.997 108.800 -0.179 0.000 2.247 101 G HA2 0.230 4.190 3.960 -0.000 0.000 0.229 101 G HA3 0.230 4.190 3.960 -0.000 0.000 0.229 101 G C -1.119 173.715 174.900 -0.111 0.000 1.345 101 G CA -0.185 44.848 45.100 -0.111 0.000 1.100 101 G HN 1.193 nan 8.290 nan 0.000 0.473 102 V N -1.905 117.959 119.914 -0.084 0.000 2.769 102 V HA 0.893 5.013 4.120 -0.000 0.000 0.312 102 V C -1.168 174.870 176.094 -0.093 0.000 1.058 102 V CA -0.389 61.863 62.300 -0.080 0.000 0.952 102 V CB 1.999 33.789 31.823 -0.054 0.000 1.019 102 V HN 1.038 nan 8.190 nan 0.000 0.445 103 D N 2.151 122.484 120.400 -0.111 0.000 2.970 103 D HA 0.688 5.328 4.640 -0.000 0.000 0.230 103 D C -0.747 175.466 176.300 -0.146 0.000 1.276 103 D CA 0.075 54.001 54.000 -0.124 0.000 0.910 103 D CB 2.046 42.755 40.800 -0.153 0.000 1.590 103 D HN 1.177 nan 8.370 nan 0.000 0.551 104 A N 3.680 126.432 122.820 -0.113 0.000 2.304 104 A HA 0.666 4.986 4.320 -0.000 0.000 0.323 104 A C -0.335 177.190 177.584 -0.098 0.000 1.195 104 A CA -0.714 51.253 52.037 -0.117 0.000 0.826 104 A CB 0.926 19.881 19.000 -0.076 0.000 1.184 104 A HN 0.304 nan 8.150 nan 0.000 0.496 105 K N 2.424 122.748 120.400 -0.126 0.000 2.182 105 K HA 0.399 4.719 4.320 -0.000 0.000 0.262 105 K C -0.696 175.908 176.600 0.006 0.000 0.957 105 K CA -0.463 55.800 56.287 -0.041 0.000 0.842 105 K CB 2.243 34.714 32.500 -0.047 0.000 1.099 105 K HN 0.703 nan 8.250 nan 0.000 0.438 106 L N 2.139 123.380 121.223 0.030 0.000 2.417 106 L HA 0.203 4.543 4.340 -0.000 0.000 0.268 106 L C -0.743 176.191 176.870 0.108 0.000 1.158 106 L CA -0.468 54.395 54.840 0.039 0.000 0.819 106 L CB 0.895 42.940 42.059 -0.024 0.000 1.112 106 L HN 0.247 nan 8.230 nan 0.000 0.458 107 V N 4.240 124.235 119.914 0.134 0.000 2.540 107 V HA 0.865 4.985 4.120 -0.000 0.000 0.302 107 V C -0.144 176.049 176.094 0.165 0.000 1.035 107 V CA -0.268 62.134 62.300 0.170 0.000 0.873 107 V CB 1.174 33.122 31.823 0.208 0.000 0.992 107 V HN 0.932 nan 8.190 nan 0.000 0.428 108 A N 3.937 126.855 122.820 0.165 0.000 2.594 108 A HA 1.007 5.326 4.320 -0.000 0.000 0.291 108 A C -0.898 176.738 177.584 0.086 0.000 1.105 108 A CA -0.478 51.664 52.037 0.174 0.000 0.694 108 A CB 2.306 21.493 19.000 0.312 0.000 1.291 108 A HN 1.611 nan 8.150 nan 0.000 0.410 109 V N -2.465 117.472 119.914 0.038 0.000 3.102 109 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 109 V C -3.122 172.948 176.094 -0.039 0.000 1.135 109 V CA -2.619 59.681 62.300 0.000 0.000 1.022 109 V CB 1.629 33.446 31.823 -0.011 0.000 1.056 109 V HN 0.677 nan 8.190 nan 0.000 0.436 110 P HA 0.191 nan 4.420 nan 0.000 0.274 110 P C -0.265 177.018 177.300 -0.029 0.000 1.256 110 P CA -0.113 62.963 63.100 -0.039 0.000 0.795 110 P CB 0.167 31.863 31.700 -0.006 0.000 1.038 111 H N 1.487 120.484 119.070 -0.121 0.000 3.073 111 H HA -0.095 4.461 4.556 -0.000 0.000 0.340 111 H C 0.566 175.858 175.328 -0.060 0.000 1.054 111 H CA 0.998 56.988 56.048 -0.097 0.000 1.372 111 H CB 0.357 30.059 29.762 -0.101 0.000 1.314 111 H HN 0.329 nan 8.280 nan 0.000 0.603 112 D N 3.789 124.012 120.400 -0.295 0.000 2.264 112 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 112 D C 1.608 177.949 176.300 0.068 0.000 0.966 112 D CA 0.773 54.710 54.000 -0.105 0.000 0.864 112 D CB 0.340 41.035 40.800 -0.175 0.000 0.933 112 D HN 0.398 nan 8.370 nan 0.000 0.499 113 K N 0.228 120.821 120.400 0.321 0.000 2.305 113 K HA 0.063 4.383 4.320 -0.000 0.000 0.199 113 K C 1.903 178.567 176.600 0.108 0.000 1.047 113 K CA 0.118 56.528 56.287 0.206 0.000 0.976 113 K CB 0.234 32.852 32.500 0.198 0.000 0.765 113 K HN 0.097 nan 8.250 nan 0.000 0.474 114 V N -0.482 119.507 119.914 0.125 0.000 2.426 114 V HA -0.038 4.082 4.120 -0.000 0.000 0.242 114 V C 1.144 177.263 176.094 0.043 0.000 1.036 114 V CA 0.696 63.023 62.300 0.046 0.000 1.044 114 V CB 0.391 32.231 31.823 0.028 0.000 0.688 114 V HN 0.211 nan 8.190 nan 0.000 0.462 115 C N 2.032 121.362 119.300 0.049 0.000 2.647 115 C HA 0.499 4.959 4.460 -0.000 0.000 0.273 115 C C -1.435 173.570 174.990 0.025 0.000 1.088 115 C CA -1.429 57.612 59.018 0.038 0.000 1.529 115 C CB 0.177 27.937 27.740 0.033 0.000 1.810 115 C HN 0.335 nan 8.230 nan 0.000 0.422 116 P HA -0.136 nan 4.420 nan 0.000 0.223 116 P C 1.626 178.931 177.300 0.010 0.000 1.144 116 P CA 1.432 64.541 63.100 0.015 0.000 0.783 116 P CB -0.078 31.634 31.700 0.020 0.000 0.771 117 M N -2.444 117.167 119.600 0.018 0.000 2.506 117 M HA 0.089 4.569 4.480 -0.000 0.000 0.260 117 M C 1.094 177.395 176.300 0.002 0.000 1.104 117 M CA 1.608 56.918 55.300 0.016 0.000 1.112 117 M CB -1.651 30.967 32.600 0.030 0.000 1.401 117 M HN -0.040 nan 8.290 nan 0.000 0.473 118 T N -2.285 112.268 114.554 -0.002 0.000 3.069 118 T HA 0.510 4.860 4.350 -0.000 0.000 0.252 118 T C 1.725 176.410 174.700 -0.025 0.000 1.053 118 T CA 0.398 62.489 62.100 -0.014 0.000 0.964 118 T CB -0.046 68.815 68.868 -0.013 0.000 1.005 118 T HN 0.336 nan 8.240 nan 0.000 0.532 119 A N 3.387 126.191 122.820 -0.026 0.000 2.067 119 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 119 A C 2.264 179.826 177.584 -0.036 0.000 1.158 119 A CA 1.240 53.253 52.037 -0.040 0.000 0.661 119 A CB -0.584 18.393 19.000 -0.039 0.000 0.801 119 A HN 0.695 nan 8.150 nan 0.000 0.452 120 N N 0.104 118.787 118.700 -0.027 0.000 2.467 120 N HA 0.021 4.761 4.740 -0.000 0.000 0.184 120 N C 0.091 175.582 175.510 -0.030 0.000 1.106 120 N CA 0.187 53.222 53.050 -0.025 0.000 0.892 120 N CB -0.318 38.158 38.487 -0.018 0.000 0.969 120 N HN 0.432 nan 8.380 nan 0.000 0.454 121 L N 1.380 122.583 121.223 -0.034 0.000 2.288 121 L HA 0.290 4.630 4.340 -0.000 0.000 0.283 121 L C 0.915 177.761 176.870 -0.039 0.000 1.072 121 L CA -0.361 54.455 54.840 -0.040 0.000 0.862 121 L CB 0.955 42.989 42.059 -0.041 0.000 1.245 121 L HN -0.111 nan 8.230 nan 0.000 0.432 122 K N 1.033 121.409 120.400 -0.040 0.000 2.352 122 K HA 0.182 4.502 4.320 -0.000 0.000 0.194 122 K C 0.556 177.134 176.600 -0.036 0.000 1.038 122 K CA 0.240 56.506 56.287 -0.035 0.000 1.023 122 K CB 0.798 33.280 32.500 -0.031 0.000 0.840 122 K HN 0.686 nan 8.250 nan 0.000 0.519 123 S N -1.090 114.583 115.700 -0.046 0.000 2.669 123 S HA 0.178 4.647 4.470 -0.000 0.000 0.266 123 S C 0.411 174.963 174.600 -0.081 0.000 1.149 123 S CA -0.765 57.404 58.200 -0.052 0.000 0.842 123 S CB 0.061 63.232 63.200 -0.048 0.000 1.160 123 S HN -0.099 nan 8.310 nan 0.000 0.487 124 I N 1.463 121.978 120.570 -0.092 0.000 2.756 124 I HA 0.030 4.200 4.170 -0.000 0.000 0.262 124 I C 1.171 177.140 176.117 -0.247 0.000 1.225 124 I CA 1.481 62.675 61.300 -0.177 0.000 1.472 124 I CB -0.456 37.465 38.000 -0.133 0.000 1.094 124 I HN 0.640 nan 8.210 nan 0.000 0.454 125 D N 0.334 120.639 120.400 -0.159 0.000 2.317 125 D HA -0.087 4.553 4.640 -0.000 0.000 0.211 125 D C 1.299 177.523 176.300 -0.126 0.000 0.966 125 D CA 0.685 54.597 54.000 -0.145 0.000 0.876 125 D CB -0.080 40.668 40.800 -0.087 0.000 0.927 125 D HN 0.404 nan 8.370 nan 0.000 0.519 126 D N 0.178 120.510 120.400 -0.114 0.000 2.348 126 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 126 D C 0.535 176.773 176.300 -0.104 0.000 0.998 126 D CA 0.118 54.065 54.000 -0.088 0.000 0.873 126 D CB 0.778 41.539 40.800 -0.066 0.000 0.925 126 D HN 0.012 nan 8.370 nan 0.000 0.524 127 V N 3.389 123.208 119.914 -0.159 0.000 2.521 127 V HA 0.069 4.189 4.120 -0.000 0.000 0.286 127 V C -1.933 174.056 176.094 -0.175 0.000 1.034 127 V CA -1.206 60.982 62.300 -0.186 0.000 1.045 127 V CB 0.648 32.305 31.823 -0.276 0.000 0.974 127 V HN -0.065 nan 8.190 nan 0.000 0.480 128 P HA 0.038 nan 4.420 nan 0.000 0.265 128 P C 0.633 177.854 177.300 -0.131 0.000 1.187 128 P CA 0.205 63.270 63.100 -0.058 0.000 0.766 128 P CB 0.647 32.404 31.700 0.095 0.000 0.820 129 A N 3.314 126.114 122.820 -0.034 0.000 2.024 129 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 129 A C 1.911 179.501 177.584 0.010 0.000 1.164 129 A CA 1.858 53.881 52.037 -0.023 0.000 0.643 129 A CB -1.648 17.369 19.000 0.028 0.000 0.806 129 A HN 0.762 nan 8.150 nan 0.000 0.451 130 Y N -1.602 118.700 120.300 0.003 0.000 2.263 130 Y HA 0.061 4.612 4.550 0.000 0.000 0.292 130 Y C 1.773 177.699 175.900 0.044 0.000 1.130 130 Y CA 0.933 59.047 58.100 0.023 0.000 1.179 130 Y CB -0.681 37.785 38.460 0.011 0.000 0.998 130 Y HN 0.123 nan 8.280 nan 0.000 0.532 131 L N 1.464 121.991 121.223 -1.161 0.000 2.005 131 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 131 L C 2.182 178.905 176.870 -0.245 0.000 1.072 131 L CA 1.665 56.010 54.840 -0.824 0.000 0.744 131 L CB -0.987 40.599 42.059 -0.790 0.000 0.895 131 L HN 0.215 nan 8.230 nan 0.000 0.433 132 K N -0.583 119.694 120.400 -0.204 0.000 2.074 132 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 132 K C 1.940 178.701 176.600 0.267 0.000 1.048 132 K CA 1.783 58.061 56.287 -0.015 0.000 0.926 132 K CB -0.458 31.865 32.500 -0.295 0.000 0.713 132 K HN 0.547 nan 8.250 nan 0.000 0.444 133 D N 0.811 121.302 120.400 0.151 0.000 2.183 133 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 133 D C 1.614 178.055 176.300 0.235 0.000 0.969 133 D CA 1.004 55.131 54.000 0.210 0.000 0.842 133 D CB 0.282 41.172 40.800 0.150 0.000 0.957 133 D HN 0.299 nan 8.370 nan 0.000 0.484 134 Q N 0.012 119.920 119.800 0.179 0.000 2.230 134 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 134 Q C 2.460 178.620 176.000 0.266 0.000 0.963 134 Q CA 0.497 56.426 55.803 0.211 0.000 0.866 134 Q CB 0.416 29.236 28.738 0.138 0.000 0.931 134 Q HN 0.415 nan 8.270 nan 0.000 0.452 135 I N 1.425 122.164 120.570 0.281 0.000 2.193 135 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 135 I C 2.468 178.888 176.117 0.506 0.000 1.084 135 I CA 1.349 62.880 61.300 0.385 0.000 1.365 135 I CB -0.240 38.039 38.000 0.465 0.000 1.064 135 I HN 0.206 nan 8.210 nan 0.000 0.410 136 K N 0.281 120.944 120.400 0.438 0.000 2.097 136 K HA -0.258 4.062 4.320 -0.000 0.000 0.205 136 K C 2.126 178.919 176.600 0.321 0.000 1.050 136 K CA 1.783 58.264 56.287 0.323 0.000 0.938 136 K CB -0.561 32.060 32.500 0.203 0.000 0.718 136 K HN 0.293 nan 8.250 nan 0.000 0.442 137 H N -0.033 119.183 119.070 0.243 0.000 2.423 137 H HA -0.081 4.475 4.556 -0.000 0.000 0.297 137 H C 1.668 177.099 175.328 0.172 0.000 1.075 137 H CA 1.486 57.642 56.048 0.180 0.000 1.342 137 H CB -0.188 29.665 29.762 0.151 0.000 1.395 137 H HN 0.309 nan 8.280 nan 0.000 0.530 138 F N 0.126 120.059 119.950 -0.028 0.000 2.095 138 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 138 F C 1.550 177.193 175.800 -0.262 0.000 1.104 138 F CA 1.553 59.430 58.000 -0.205 0.000 1.232 138 F CB -0.793 38.040 39.000 -0.279 0.000 0.987 138 F HN 0.166 nan 8.300 nan 0.000 0.475 139 F N 0.834 120.740 119.950 -0.074 0.000 2.234 139 F HA -0.101 4.426 4.527 0.000 0.000 0.299 139 F C 2.393 178.090 175.800 -0.172 0.000 1.087 139 F CA 1.562 59.456 58.000 -0.176 0.000 1.340 139 F CB -0.820 38.137 39.000 -0.072 0.000 1.031 139 F HN 0.052 nan 8.300 nan 0.000 0.500 140 E N -0.248 119.947 120.200 -0.008 0.000 2.208 140 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 140 E C 1.855 178.372 176.600 -0.140 0.000 0.988 140 E CA 1.166 57.542 56.400 -0.040 0.000 0.828 140 E CB -0.114 29.577 29.700 -0.015 0.000 0.763 140 E HN 0.532 nan 8.360 nan 0.000 0.478 141 Q N -1.113 118.489 119.800 -0.331 0.000 2.352 141 Q HA -0.040 4.300 4.340 -0.000 0.000 0.212 141 Q C 1.546 177.373 176.000 -0.289 0.000 0.888 141 Q CA 0.163 55.781 55.803 -0.308 0.000 0.934 141 Q CB -0.531 27.960 28.738 -0.413 0.000 1.093 141 Q HN 0.272 nan 8.270 nan 0.000 0.523 142 Y N 1.508 121.506 120.300 -0.504 0.000 2.207 142 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 142 Y C 1.622 177.335 175.900 -0.311 0.000 1.156 142 Y CA 1.833 59.578 58.100 -0.592 0.000 1.182 142 Y CB 0.334 38.386 38.460 -0.679 0.000 0.979 142 Y HN 0.031 nan 8.280 nan 0.000 0.521 143 K N -1.397 118.991 120.400 -0.019 0.000 2.370 143 K HA 0.244 4.564 4.320 -0.000 0.000 0.194 143 K C 1.660 178.242 176.600 -0.031 0.000 1.070 143 K CA 0.574 56.863 56.287 0.003 0.000 0.998 143 K CB 0.418 32.970 32.500 0.086 0.000 0.911 143 K HN 0.330 nan 8.250 nan 0.000 0.533 144 A N 1.032 123.832 122.820 -0.033 0.000 1.348 144 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 144 A C 1.281 178.863 177.584 -0.004 0.000 0.458 144 A CA 2.366 54.380 52.037 -0.038 0.000 1.095 144 A CB -1.082 17.865 19.000 -0.089 0.000 1.469 144 A HN 0.324 nan 8.150 nan 0.000 0.721 145 L N -2.684 118.533 121.223 -0.011 0.000 2.437 145 L HA 0.236 4.576 4.340 -0.000 0.000 0.188 145 L C 0.140 177.007 176.870 -0.006 0.000 1.123 145 L CA 0.728 55.557 54.840 -0.017 0.000 0.981 145 L CB -0.715 41.317 42.059 -0.044 0.000 1.935 145 L HN 0.628 nan 8.230 nan 0.000 0.494 146 E N 2.822 123.013 120.200 -0.015 0.000 3.072 146 E HA -0.122 4.228 4.350 -0.000 0.000 0.241 146 E C 0.185 176.797 176.600 0.019 0.000 0.962 146 E CA 0.560 56.957 56.400 -0.004 0.000 0.955 146 E CB 0.238 29.930 29.700 -0.014 0.000 0.899 146 E HN 0.181 nan 8.360 nan 0.000 0.547 147 K N 1.237 121.647 120.400 0.018 0.000 1.824 147 K HA -0.276 4.044 4.320 -0.000 0.000 0.120 147 K C 0.914 177.547 176.600 0.054 0.000 1.268 147 K CA 1.235 57.538 56.287 0.026 0.000 0.420 147 K CB -1.217 31.293 32.500 0.017 0.000 0.586 147 K HN 0.650 nan 8.250 nan 0.000 0.907 148 G N 1.791 110.630 108.800 0.064 0.000 4.098 148 G HA2 0.200 4.160 3.960 -0.000 0.000 0.300 148 G HA3 0.200 4.160 3.960 -0.000 0.000 0.300 148 G C -0.377 174.610 174.900 0.144 0.000 1.187 148 G CA -0.347 44.825 45.100 0.120 0.000 0.964 148 G HN 0.123 nan 8.290 nan 0.000 0.559 149 K N 0.968 121.425 120.400 0.095 0.000 2.098 149 K HA 0.559 4.878 4.320 -0.000 0.000 0.261 149 K C -0.400 176.297 176.600 0.161 0.000 0.987 149 K CA -0.523 55.769 56.287 0.008 0.000 0.916 149 K CB 1.585 34.075 32.500 -0.018 0.000 1.039 149 K HN 0.512 nan 8.250 nan 0.000 0.455 150 W N -1.258 120.040 121.300 -0.003 0.000 2.926 150 W HA 0.480 5.139 4.660 -0.000 0.000 0.361 150 W C -2.082 174.432 176.519 -0.008 0.000 1.195 150 W CA -0.865 56.476 57.345 -0.008 0.000 1.177 150 W CB 0.269 29.722 29.460 -0.012 0.000 1.453 150 W HN 0.193 nan 8.180 nan 0.000 0.571 151 V N 1.774 121.959 119.914 0.453 0.000 2.711 151 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 151 V C -0.875 175.421 176.094 0.338 0.000 1.097 151 V CA -0.645 61.828 62.300 0.287 0.000 0.906 151 V CB 1.843 33.734 31.823 0.112 0.000 1.015 151 V HN 0.509 nan 8.190 nan 0.000 0.427 152 K N 3.827 124.422 120.400 0.325 0.000 2.413 152 K HA 0.688 5.008 4.320 -0.000 0.000 0.257 152 K C -1.221 175.417 176.600 0.062 0.000 0.946 152 K CA -0.417 55.981 56.287 0.184 0.000 0.823 152 K CB 1.916 34.538 32.500 0.205 0.000 1.109 152 K HN 0.417 nan 8.250 nan 0.000 0.427 153 V N 5.320 125.236 119.914 0.003 0.000 2.455 153 V HA 0.110 4.230 4.120 -0.000 0.000 0.273 153 V C 0.793 176.828 176.094 -0.098 0.000 1.045 153 V CA -0.216 62.025 62.300 -0.098 0.000 0.976 153 V CB 1.154 32.893 31.823 -0.141 0.000 0.993 153 V HN 0.871 nan 8.190 nan 0.000 0.475 154 E N 3.189 123.310 120.200 -0.131 0.000 2.318 154 E HA 0.280 4.630 4.350 -0.000 0.000 0.193 154 E C 1.051 177.580 176.600 -0.118 0.000 0.998 154 E CA 0.938 57.284 56.400 -0.090 0.000 0.859 154 E CB 0.750 30.407 29.700 -0.071 0.000 0.812 154 E HN 0.974 nan 8.360 nan 0.000 0.492 155 G N 0.282 108.933 108.800 -0.249 0.000 2.293 155 G HA2 0.010 3.969 3.960 -0.000 0.000 0.282 155 G HA3 0.010 3.969 3.960 -0.000 0.000 0.282 155 G C -1.901 172.714 174.900 -0.476 0.000 1.299 155 G CA -0.712 44.197 45.100 -0.319 0.000 1.018 155 G HN 0.054 nan 8.290 nan 0.000 0.478 156 W N 0.728 122.027 121.300 -0.001 0.000 2.587 156 W HA 0.691 5.351 4.660 -0.000 0.000 0.324 156 W C -0.385 176.128 176.519 -0.011 0.000 1.040 156 W CA -0.512 56.829 57.345 -0.007 0.000 1.222 156 W CB 1.889 31.349 29.460 -0.001 0.000 1.381 156 W HN 0.548 nan 8.180 nan 0.000 0.483 157 D N 0.525 121.034 120.400 0.183 0.000 2.385 157 D HA 0.568 5.208 4.640 -0.000 0.000 0.254 157 D C 0.381 176.744 176.300 0.105 0.000 1.053 157 D CA -0.296 53.770 54.000 0.110 0.000 0.992 157 D CB 1.930 42.759 40.800 0.048 0.000 1.145 157 D HN 0.484 nan 8.370 nan 0.000 0.523 158 G N -0.148 108.681 108.800 0.048 0.000 2.532 158 G HA2 0.293 4.253 3.960 -0.000 0.000 0.291 158 G HA3 0.293 4.253 3.960 -0.000 0.000 0.291 158 G C 1.378 176.255 174.900 -0.038 0.000 1.349 158 G CA -0.431 44.675 45.100 0.010 0.000 1.038 158 G HN 0.534 nan 8.290 nan 0.000 0.518 159 I N -0.157 120.359 120.570 -0.090 0.000 2.394 159 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 159 I C 1.932 177.864 176.117 -0.309 0.000 1.136 159 I CA 0.946 62.108 61.300 -0.229 0.000 1.425 159 I CB -0.051 37.790 38.000 -0.265 0.000 1.079 159 I HN 0.312 nan 8.210 nan 0.000 0.425 160 D N 1.207 121.520 120.400 -0.145 0.000 2.117 160 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 160 D C 2.282 178.572 176.300 -0.017 0.000 0.982 160 D CA 1.468 55.432 54.000 -0.060 0.000 0.828 160 D CB -0.073 40.722 40.800 -0.008 0.000 0.967 160 D HN 0.304 nan 8.370 nan 0.000 0.464 161 A N 1.020 123.826 122.820 -0.023 0.000 1.969 161 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 161 A C 2.290 179.870 177.584 -0.006 0.000 1.169 161 A CA 1.911 53.945 52.037 -0.004 0.000 0.635 161 A CB -0.538 18.462 19.000 -0.001 0.000 0.810 161 A HN 0.222 nan 8.150 nan 0.000 0.445 162 A N -0.905 121.893 122.820 -0.038 0.000 1.902 162 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 162 A C 1.948 179.554 177.584 0.037 0.000 1.181 162 A CA 1.653 53.672 52.037 -0.031 0.000 0.623 162 A CB -0.930 18.031 19.000 -0.064 0.000 0.818 162 A HN 0.761 nan 8.150 nan 0.000 0.443 163 H N -1.513 117.540 119.070 -0.029 0.000 2.502 163 H HA 0.002 4.558 4.556 -0.000 0.000 0.283 163 H C 2.145 177.452 175.328 -0.035 0.000 1.015 163 H CA 1.094 57.125 56.048 -0.029 0.000 1.298 163 H CB 0.230 29.998 29.762 0.009 0.000 1.411 163 H HN 0.520 nan 8.280 nan 0.000 0.556 164 K N 1.155 121.613 120.400 0.097 0.000 2.044 164 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 164 K C 2.082 178.690 176.600 0.013 0.000 1.049 164 K CA 1.158 57.472 56.287 0.044 0.000 0.945 164 K CB 0.264 32.784 32.500 0.033 0.000 0.724 164 K HN 0.027 nan 8.250 nan 0.000 0.440 165 E N 1.092 121.292 120.200 -0.000 0.000 2.130 165 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 165 E C 1.692 178.266 176.600 -0.043 0.000 0.998 165 E CA 1.690 58.076 56.400 -0.023 0.000 0.806 165 E CB -0.151 29.527 29.700 -0.038 0.000 0.738 165 E HN 0.436 nan 8.360 nan 0.000 0.459 166 I N -0.531 120.002 120.570 -0.063 0.000 2.333 166 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 166 I C 2.246 178.328 176.117 -0.058 0.000 1.106 166 I CA 1.319 62.552 61.300 -0.111 0.000 1.411 166 I CB -0.325 37.561 38.000 -0.191 0.000 1.082 166 I HN 0.107 nan 8.210 nan 0.000 0.420 167 T N 0.200 114.736 114.554 -0.030 0.000 2.708 167 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 167 T C 1.467 176.167 174.700 0.001 0.000 1.037 167 T CA 1.639 63.731 62.100 -0.014 0.000 1.146 167 T CB -0.276 68.591 68.868 -0.002 0.000 0.865 167 T HN 0.270 nan 8.240 nan 0.000 0.435 168 D N 0.616 121.018 120.400 0.003 0.000 2.178 168 D HA 0.017 4.657 4.640 -0.000 0.000 0.202 168 D C 2.287 178.602 176.300 0.024 0.000 0.974 168 D CA 0.930 54.938 54.000 0.013 0.000 0.841 168 D CB -0.668 40.138 40.800 0.009 0.000 0.953 168 D HN 0.478 nan 8.370 nan 0.000 0.478 169 G N 0.340 109.148 108.800 0.013 0.000 2.403 169 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 169 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 169 G C 1.745 176.682 174.900 0.062 0.000 1.154 169 G CA 0.259 45.376 45.100 0.028 0.000 0.784 169 G HN 0.232 nan 8.290 nan 0.000 0.538 170 V N 0.958 120.892 119.914 0.033 0.000 2.809 170 V HA 0.059 4.179 4.120 -0.000 0.000 0.256 170 V C 3.009 179.165 176.094 0.103 0.000 1.080 170 V CA 1.710 64.037 62.300 0.045 0.000 1.102 170 V CB 0.045 31.872 31.823 0.005 0.000 0.705 170 V HN 0.468 nan 8.190 nan 0.000 0.475 171 A N 0.014 122.881 122.820 0.079 0.000 1.911 171 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 171 A C 2.026 179.659 177.584 0.082 0.000 1.189 171 A CA 1.022 53.101 52.037 0.070 0.000 0.639 171 A CB -0.454 18.570 19.000 0.040 0.000 0.839 171 A HN 0.515 nan 8.150 nan 0.000 0.449 172 N N -0.484 118.266 118.700 0.084 0.000 2.149 172 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 172 N C 1.284 176.850 175.510 0.093 0.000 1.019 172 N CA 1.476 54.569 53.050 0.072 0.000 0.857 172 N CB -0.581 37.946 38.487 0.067 0.000 0.997 172 N HN 0.566 nan 8.380 nan 0.000 0.426 173 F N 1.492 121.444 119.950 0.003 0.000 2.502 173 F HA 0.059 4.586 4.527 0.000 0.000 0.298 173 F C 1.611 177.416 175.800 0.008 0.000 1.111 173 F CA 0.775 58.779 58.000 0.007 0.000 1.445 173 F CB 0.237 39.247 39.000 0.016 0.000 1.081 173 F HN -0.116 nan 8.300 nan 0.000 0.558 174 K N 1.015 121.479 120.400 0.107 0.000 2.426 174 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 174 K C 0.500 177.076 176.600 -0.041 0.000 1.028 174 K CA 0.729 57.043 56.287 0.045 0.000 1.047 174 K CB -0.071 32.485 32.500 0.093 0.000 0.821 174 K HN 0.193 nan 8.250 nan 0.000 0.513 175 K N 0.000 120.365 120.400 -0.058 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 175 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543