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 1zmc_1_G DATA FIRST_RESID 3 DATA SEQUENCE QPIDADVTVI GSGPGGYVAA IKAAQLGFKT VCIEKNETLG GTcLNVGcIP DATA SEQUENCE SKALLNNSHY YHMAHGTDFA SRGIEMSEVR LNLDKMMEQK STAVKALTGG DATA SEQUENCE IAHLFKQNKV VHVNGYGKIT GKNQVTATKA DGGTQVIDTK NILIATGSEV DATA SEQUENCE TPFPGITIDE DTIVSSTGAL SLKKVPEKMV VIGAGVIGVE LGSVWQRLGA DATA SEQUENCE DVTAVEFLGH VGGVGIDMEI SKNFQRILQK QGFKFKLNTK VTGATKKSDG DATA SEQUENCE KIDVSIEAAS GGKAEVITCD VLLVCIGRRP FTKNLGLEEL GIELDPRGRI DATA SEQUENCE PVNTRFQTKI PNIYAIGDVV AGPMLAHKAE DEGIICVEGM AGGAVHIDYN DATA SEQUENCE CVPSVIYTHP EVAWVGKSEE QLKEEGIEYK VGKFPFAANS RAKTNADTDG DATA SEQUENCE MVKILGQKST DRVLGAHILG PGAGEMVNEA ALALEYGASC EDIARVCHAH DATA SEQUENCE PTLSEAFREA NLAASFGKSI NF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.004 176.000 0.007 0.000 1.003 3 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 P HA 0.372 nan 4.420 nan 0.000 0.272 4 P C -0.486 176.819 177.300 0.008 0.000 1.240 4 P CA -0.297 62.808 63.100 0.009 0.000 0.791 4 P CB 0.985 32.690 31.700 0.010 0.000 0.978 5 I N 1.143 121.718 120.570 0.009 0.000 2.693 5 I HA 0.299 4.469 4.170 -0.000 0.000 0.303 5 I C 0.119 176.241 176.117 0.008 0.000 1.025 5 I CA -0.838 60.467 61.300 0.008 0.000 1.086 5 I CB 1.437 39.441 38.000 0.007 0.000 1.268 5 I HN 0.498 nan 8.210 nan 0.000 0.440 6 D N 3.033 123.438 120.400 0.008 0.000 2.481 6 D HA 0.794 5.434 4.640 -0.000 0.000 0.244 6 D C -0.937 175.369 176.300 0.010 0.000 1.057 6 D CA -0.533 53.473 54.000 0.010 0.000 0.848 6 D CB 2.360 43.167 40.800 0.012 0.000 1.388 6 D HN 0.741 nan 8.370 nan 0.000 0.475 7 A N 1.291 124.116 122.820 0.009 0.000 2.583 7 A HA 0.538 4.858 4.320 -0.000 0.000 0.289 7 A C -0.382 177.209 177.584 0.012 0.000 1.151 7 A CA -0.694 51.348 52.037 0.009 0.000 0.695 7 A CB 1.438 20.432 19.000 -0.009 0.000 1.290 7 A HN 0.520 nan 8.150 nan 0.000 0.419 8 D N -0.788 119.626 120.400 0.022 0.000 2.259 8 D HA 0.190 4.830 4.640 -0.000 0.000 0.216 8 D C 0.101 176.329 176.300 -0.120 0.000 0.961 8 D CA 1.430 55.440 54.000 0.015 0.000 0.878 8 D CB 0.460 41.371 40.800 0.186 0.000 1.009 8 D HN 0.205 nan 8.370 nan 0.000 0.490 9 V N 1.043 120.871 119.914 -0.142 0.000 2.531 9 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 9 V C -0.357 175.666 176.094 -0.117 0.000 1.034 9 V CA -0.502 61.673 62.300 -0.208 0.000 0.865 9 V CB 2.120 33.737 31.823 -0.343 0.000 0.995 9 V HN -0.112 nan 8.190 nan 0.000 0.424 10 T N 4.217 118.717 114.554 -0.090 0.000 2.809 10 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 10 T C -0.418 174.253 174.700 -0.050 0.000 0.992 10 T CA -0.381 61.686 62.100 -0.056 0.000 0.957 10 T CB 1.540 70.395 68.868 -0.022 0.000 0.942 10 T HN 0.344 nan 8.240 nan 0.000 0.439 11 V N 5.157 125.040 119.914 -0.052 0.000 2.394 11 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 11 V C 0.073 176.167 176.094 0.001 0.000 1.031 11 V CA -0.813 61.467 62.300 -0.034 0.000 0.881 11 V CB 1.130 32.926 31.823 -0.046 0.000 0.982 11 V HN 0.811 nan 8.190 nan 0.000 0.451 12 I N 4.858 125.436 120.570 0.014 0.000 2.306 12 I HA 0.703 4.873 4.170 -0.000 0.000 0.288 12 I C 0.733 176.865 176.117 0.025 0.000 1.036 12 I CA 0.099 61.413 61.300 0.023 0.000 1.221 12 I CB 0.919 38.935 38.000 0.027 0.000 1.385 12 I HN 0.898 nan 8.210 nan 0.000 0.472 13 G N 3.781 112.599 108.800 0.030 0.000 2.841 13 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.684 13 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.684 13 G C -0.193 174.749 174.900 0.069 0.000 1.273 13 G CA -0.304 44.814 45.100 0.031 0.000 0.811 13 G HN 0.689 nan 8.290 nan 0.000 0.631 14 S N 0.965 116.708 115.700 0.071 0.000 2.711 14 S HA 0.633 5.103 4.470 -0.000 0.000 0.247 14 S C 1.180 175.848 174.600 0.113 0.000 1.079 14 S CA 0.689 58.970 58.200 0.134 0.000 1.050 14 S CB 0.549 63.799 63.200 0.083 0.000 0.885 14 S HN 1.909 nan 8.310 nan 0.000 0.498 15 G N 2.299 111.155 108.800 0.094 0.000 2.553 15 G HA2 0.436 4.396 3.960 -0.000 0.000 0.278 15 G HA3 0.436 4.396 3.960 -0.000 0.000 0.278 15 G C -1.631 173.394 174.900 0.209 0.000 1.349 15 G CA -1.580 43.574 45.100 0.090 0.000 1.037 15 G HN 0.201 nan 8.290 nan 0.000 0.508 16 P HA -0.136 nan 4.420 nan 0.000 0.216 16 P C 2.013 179.314 177.300 0.001 0.000 1.157 16 P CA 2.115 65.315 63.100 0.165 0.000 0.880 16 P CB -0.037 31.713 31.700 0.084 0.000 0.791 17 G N -0.763 108.030 108.800 -0.011 0.000 2.414 17 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 17 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 17 G C 1.823 176.685 174.900 -0.064 0.000 1.188 17 G CA 0.933 45.991 45.100 -0.070 0.000 0.783 17 G HN 0.362 nan 8.290 nan 0.000 0.537 18 G N 0.320 109.126 108.800 0.011 0.000 2.421 18 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 18 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 18 G C 1.723 176.692 174.900 0.116 0.000 1.171 18 G CA 1.386 46.513 45.100 0.045 0.000 0.775 18 G HN 0.627 nan 8.290 nan 0.000 0.543 19 Y N 0.602 120.957 120.300 0.092 0.000 2.314 19 Y HA 0.138 4.688 4.550 -0.000 0.000 0.293 19 Y C 2.387 178.390 175.900 0.172 0.000 1.129 19 Y CA 0.987 59.219 58.100 0.220 0.000 1.201 19 Y CB -0.457 38.061 38.460 0.096 0.000 0.999 19 Y HN 0.004 nan 8.280 nan 0.000 0.541 20 V N 1.378 120.900 119.914 -0.652 0.000 2.323 20 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 20 V C 2.883 178.845 176.094 -0.219 0.000 1.041 20 V CA 1.740 63.699 62.300 -0.569 0.000 1.025 20 V CB -1.403 30.113 31.823 -0.511 0.000 0.656 20 V HN 0.630 nan 8.190 nan 0.000 0.451 21 A N 0.174 122.896 122.820 -0.163 0.000 1.892 21 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 21 A C 2.442 179.972 177.584 -0.090 0.000 1.188 21 A CA 2.489 54.453 52.037 -0.122 0.000 0.631 21 A CB -0.955 17.969 19.000 -0.126 0.000 0.822 21 A HN 0.590 nan 8.150 nan 0.000 0.447 22 A N -0.232 122.548 122.820 -0.066 0.000 1.883 22 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 22 A C 2.173 179.711 177.584 -0.077 0.000 1.186 22 A CA 1.682 53.654 52.037 -0.107 0.000 0.624 22 A CB -0.661 18.215 19.000 -0.205 0.000 0.822 22 A HN 0.516 nan 8.150 nan 0.000 0.444 23 I N -0.915 119.658 120.570 0.004 0.000 2.179 23 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 23 I C 2.554 178.674 176.117 0.005 0.000 1.088 23 I CA 1.855 63.177 61.300 0.038 0.000 1.357 23 I CB -0.204 37.859 38.000 0.104 0.000 1.051 23 I HN 0.242 nan 8.210 nan 0.000 0.409 24 K N 1.507 121.896 120.400 -0.018 0.000 2.063 24 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 24 K C 2.044 178.661 176.600 0.028 0.000 1.048 24 K CA 1.814 58.095 56.287 -0.010 0.000 0.928 24 K CB -0.511 31.969 32.500 -0.033 0.000 0.713 24 K HN 0.297 nan 8.250 nan 0.000 0.442 25 A N 0.449 123.293 122.820 0.040 0.000 1.883 25 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 25 A C 2.377 180.059 177.584 0.164 0.000 1.186 25 A CA 2.249 54.385 52.037 0.165 0.000 0.624 25 A CB -1.139 17.901 19.000 0.066 0.000 0.822 25 A HN 0.423 nan 8.150 nan 0.000 0.444 26 A N -0.787 122.067 122.820 0.057 0.000 1.972 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 26 A C 2.070 179.656 177.584 0.003 0.000 1.169 26 A CA 1.606 53.659 52.037 0.027 0.000 0.635 26 A CB -0.519 18.472 19.000 -0.016 0.000 0.810 26 A HN 0.682 nan 8.150 nan 0.000 0.446 27 Q N -0.667 119.134 119.800 0.002 0.000 2.297 27 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 27 Q C 1.579 177.553 176.000 -0.043 0.000 0.962 27 Q CA 0.684 56.478 55.803 -0.015 0.000 0.879 27 Q CB -0.159 28.576 28.738 -0.006 0.000 0.947 27 Q HN 0.640 nan 8.270 nan 0.000 0.462 28 L N -0.926 120.268 121.223 -0.049 0.000 2.554 28 L HA 0.093 4.433 4.340 -0.000 0.000 0.226 28 L C 1.109 177.807 176.870 -0.287 0.000 1.137 28 L CA 0.586 55.344 54.840 -0.138 0.000 0.863 28 L CB 0.131 42.134 42.059 -0.094 0.000 0.985 28 L HN 0.455 nan 8.230 nan 0.000 0.451 29 G N -0.972 107.703 108.800 -0.208 0.000 2.184 29 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.206 29 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.206 29 G C 0.054 174.830 174.900 -0.208 0.000 0.995 29 G CA -0.665 44.302 45.100 -0.222 0.000 0.651 29 G HN 0.082 nan 8.290 nan 0.000 0.511 30 F N 1.453 121.378 119.950 -0.042 0.000 2.429 30 F HA 0.495 5.022 4.527 -0.000 0.000 0.348 30 F C 1.007 176.778 175.800 -0.048 0.000 1.109 30 F CA -0.445 57.528 58.000 -0.044 0.000 1.232 30 F CB 1.090 40.056 39.000 -0.057 0.000 1.157 30 F HN 0.023 nan 8.300 nan 0.000 0.564 31 K N 2.318 122.823 120.400 0.175 0.000 2.349 31 K HA 0.237 4.557 4.320 -0.000 0.000 0.289 31 K C -0.843 175.787 176.600 0.050 0.000 1.064 31 K CA 0.009 56.340 56.287 0.073 0.000 0.947 31 K CB 0.152 32.682 32.500 0.050 0.000 1.007 31 K HN 0.699 nan 8.250 nan 0.000 0.478 32 T N 3.034 117.590 114.554 0.003 0.000 2.829 32 T HA 0.367 4.717 4.350 -0.000 0.000 0.280 32 T C -0.924 173.719 174.700 -0.096 0.000 0.999 32 T CA -0.716 61.353 62.100 -0.053 0.000 0.983 32 T CB 1.687 70.510 68.868 -0.075 0.000 0.968 32 T HN 0.268 nan 8.240 nan 0.000 0.446 33 V N 1.979 121.836 119.914 -0.095 0.000 2.604 33 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 33 V C -0.431 175.600 176.094 -0.105 0.000 1.043 33 V CA -0.790 61.458 62.300 -0.087 0.000 0.888 33 V CB 1.800 33.601 31.823 -0.036 0.000 0.995 33 V HN 1.108 nan 8.190 nan 0.000 0.429 34 C N 7.072 126.304 119.300 -0.113 0.000 2.364 34 C HA 0.679 5.139 4.460 -0.000 0.000 0.324 34 C C -0.401 174.638 174.990 0.081 0.000 1.234 34 C CA -0.569 58.413 59.018 -0.059 0.000 1.417 34 C CB -0.333 27.304 27.740 -0.171 0.000 2.101 34 C HN 0.804 nan 8.230 nan 0.000 0.466 35 I N 4.855 125.475 120.570 0.084 0.000 2.336 35 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 35 I C -0.326 175.856 176.117 0.108 0.000 0.991 35 I CA 0.113 61.483 61.300 0.116 0.000 1.227 35 I CB 1.465 39.506 38.000 0.069 0.000 1.366 35 I HN 0.592 nan 8.210 nan 0.000 0.466 36 E N 5.721 126.014 120.200 0.156 0.000 2.246 36 E HA 0.241 4.591 4.350 -0.000 0.000 0.266 36 E C 0.099 176.747 176.600 0.081 0.000 0.880 36 E CA -0.779 55.680 56.400 0.098 0.000 0.762 36 E CB 1.574 31.337 29.700 0.105 0.000 1.180 36 E HN 0.583 nan 8.360 nan 0.000 0.416 37 K N 2.628 123.024 120.400 -0.007 0.000 2.186 37 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 37 K C 0.242 176.857 176.600 0.025 0.000 1.052 37 K CA 0.176 56.462 56.287 -0.001 0.000 0.965 37 K CB 0.015 32.444 32.500 -0.119 0.000 0.746 37 K HN 0.198 nan 8.250 nan 0.000 0.457 38 N N 1.860 120.560 118.700 0.000 0.000 2.347 38 N HA 0.012 4.752 4.740 -0.000 0.000 0.253 38 N C 0.590 176.117 175.510 0.028 0.000 1.274 38 N CA -0.147 52.903 53.050 0.001 0.000 0.941 38 N CB 0.678 39.145 38.487 -0.034 0.000 1.200 38 N HN 0.187 nan 8.380 nan 0.000 0.514 39 E N -0.749 119.460 120.200 0.016 0.000 2.150 39 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 39 E C 0.224 176.840 176.600 0.026 0.000 0.985 39 E CA 0.948 57.362 56.400 0.024 0.000 0.814 39 E CB 0.101 29.806 29.700 0.008 0.000 0.752 39 E HN 0.719 nan 8.360 nan 0.000 0.466 40 T N -1.997 112.554 114.554 -0.006 0.000 2.926 40 T HA 0.581 4.931 4.350 -0.000 0.000 0.289 40 T C -0.053 174.597 174.700 -0.083 0.000 1.054 40 T CA -0.940 61.136 62.100 -0.040 0.000 1.015 40 T CB 1.462 70.291 68.868 -0.066 0.000 1.167 40 T HN -0.117 nan 8.240 nan 0.000 0.526 41 L N 0.478 121.597 121.223 -0.173 0.000 2.431 41 L HA 0.633 4.973 4.340 -0.000 0.000 0.260 41 L C 1.634 178.349 176.870 -0.259 0.000 1.098 41 L CA 0.160 54.840 54.840 -0.267 0.000 0.800 41 L CB 0.878 42.642 42.059 -0.492 0.000 1.210 41 L HN 1.173 nan 8.230 nan 0.000 0.465 42 G N -0.404 108.244 108.800 -0.253 0.000 2.316 42 G HA2 0.053 4.013 3.960 -0.000 0.000 0.203 42 G HA3 0.053 4.013 3.960 -0.000 0.000 0.203 42 G C 0.563 175.404 174.900 -0.098 0.000 0.999 42 G CA -0.161 44.803 45.100 -0.228 0.000 0.649 42 G HN 1.410 nan 8.290 nan 0.000 0.489 43 G N -0.786 107.967 108.800 -0.077 0.000 2.601 43 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.252 43 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.252 43 G C 0.965 175.833 174.900 -0.053 0.000 1.294 43 G CA 1.073 46.143 45.100 -0.051 0.000 0.912 43 G HN 1.273 nan 8.290 nan 0.000 0.574 44 T N -0.468 114.061 114.554 -0.043 0.000 2.622 44 T HA -0.245 4.105 4.350 -0.000 0.000 0.266 44 T C 2.493 177.175 174.700 -0.029 0.000 1.047 44 T CA 2.813 64.890 62.100 -0.038 0.000 1.159 44 T CB -0.798 68.053 68.868 -0.028 0.000 0.863 44 T HN 1.067 nan 8.240 nan 0.000 0.422 45 c N 1.186 119.776 118.600 -0.017 0.000 2.367 45 c HA -0.113 4.457 4.570 -0.000 0.000 0.276 45 c C 2.619 176.689 174.090 -0.034 0.000 1.195 45 c CA 1.182 57.502 56.329 -0.015 0.000 1.756 45 c CB -1.385 41.128 42.510 0.006 0.000 2.046 45 c HN 0.529 nan 8.230 nan 0.000 0.453 46 L N 1.726 122.921 121.223 -0.047 0.000 2.056 46 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 46 L C 2.171 179.000 176.870 -0.069 0.000 1.078 46 L CA 2.067 56.863 54.840 -0.072 0.000 0.749 46 L CB -1.159 40.829 42.059 -0.117 0.000 0.901 46 L HN 0.453 nan 8.230 nan 0.000 0.433 47 N N -0.686 117.975 118.700 -0.065 0.000 2.251 47 N HA 0.000 4.740 4.740 -0.000 0.000 0.181 47 N C 1.127 176.613 175.510 -0.041 0.000 1.019 47 N CA 1.712 54.728 53.050 -0.057 0.000 0.862 47 N CB 0.502 38.953 38.487 -0.060 0.000 0.992 47 N HN 0.427 nan 8.380 nan 0.000 0.429 48 V N -3.852 116.041 119.914 -0.034 0.000 3.265 48 V HA 0.598 4.718 4.120 -0.000 0.000 0.346 48 V C 0.536 176.623 176.094 -0.012 0.000 1.447 48 V CA -0.143 62.146 62.300 -0.019 0.000 1.179 48 V CB 0.525 32.338 31.823 -0.017 0.000 1.103 48 V HN 0.102 nan 8.190 nan 0.000 0.530 49 G N 0.273 109.061 108.800 -0.020 0.000 3.387 49 G HA2 0.201 4.161 3.960 -0.000 0.000 0.194 49 G HA3 0.201 4.161 3.960 -0.000 0.000 0.194 49 G C 1.105 175.989 174.900 -0.027 0.000 1.417 49 G CA 0.688 45.780 45.100 -0.012 0.000 0.777 49 G HN 0.349 nan 8.290 nan 0.000 0.721 50 c N 1.021 119.600 118.600 -0.035 0.000 2.398 50 c HA -0.052 4.518 4.570 -0.000 0.000 0.276 50 c C 2.783 176.804 174.090 -0.115 0.000 1.222 50 c CA 0.347 56.629 56.329 -0.079 0.000 1.746 50 c CB -1.335 41.133 42.510 -0.070 0.000 2.039 50 c HN 0.389 nan 8.230 nan 0.000 0.470 51 I N 2.669 123.188 120.570 -0.086 0.000 2.113 51 I HA -0.105 4.065 4.170 -0.000 0.000 0.238 51 I C 0.285 176.352 176.117 -0.084 0.000 1.070 51 I CA 1.601 62.847 61.300 -0.090 0.000 1.332 51 I CB -2.851 35.105 38.000 -0.072 0.000 1.044 51 I HN 0.239 nan 8.210 nan 0.000 0.402 52 P HA -0.099 nan 4.420 nan 0.000 0.218 52 P C 1.855 179.118 177.300 -0.061 0.000 1.149 52 P CA 1.959 65.026 63.100 -0.054 0.000 0.817 52 P CB -0.087 31.592 31.700 -0.035 0.000 0.785 53 S N 0.362 116.026 115.700 -0.059 0.000 2.368 53 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 53 S C 2.018 176.565 174.600 -0.090 0.000 1.029 53 S CA 1.099 59.265 58.200 -0.056 0.000 0.988 53 S CB -0.927 62.258 63.200 -0.024 0.000 0.838 53 S HN -0.007 nan 8.310 nan 0.000 0.462 54 K N 2.044 122.357 120.400 -0.145 0.000 2.211 54 K HA 0.306 4.626 4.320 -0.000 0.000 0.203 54 K C 2.262 178.797 176.600 -0.109 0.000 1.050 54 K CA 1.025 57.199 56.287 -0.187 0.000 0.945 54 K CB -0.864 31.432 32.500 -0.341 0.000 0.732 54 K HN 0.511 nan 8.250 nan 0.000 0.451 55 A N 0.491 123.256 122.820 -0.091 0.000 1.898 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 55 A C 2.038 179.582 177.584 -0.066 0.000 1.181 55 A CA 1.243 53.243 52.037 -0.061 0.000 0.620 55 A CB -0.566 18.400 19.000 -0.056 0.000 0.819 55 A HN 0.199 nan 8.150 nan 0.000 0.442 56 L N -0.820 120.343 121.223 -0.099 0.000 2.109 56 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 56 L C 2.473 179.266 176.870 -0.129 0.000 1.086 56 L CA 0.695 55.444 54.840 -0.152 0.000 0.760 56 L CB -0.482 41.440 42.059 -0.229 0.000 0.910 56 L HN 0.346 nan 8.230 nan 0.000 0.437 57 L N -0.126 121.047 121.223 -0.083 0.000 2.131 57 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 57 L C 2.442 179.304 176.870 -0.013 0.000 1.092 57 L CA 1.293 56.114 54.840 -0.031 0.000 0.759 57 L CB -0.524 41.544 42.059 0.015 0.000 0.903 57 L HN 0.438 nan 8.230 nan 0.000 0.435 58 N N -0.217 118.469 118.700 -0.023 0.000 2.207 58 N HA -0.149 4.591 4.740 -0.000 0.000 0.182 58 N C 1.498 177.024 175.510 0.027 0.000 1.020 58 N CA 0.925 53.962 53.050 -0.021 0.000 0.858 58 N CB 0.149 38.654 38.487 0.030 0.000 0.991 58 N HN 0.328 nan 8.380 nan 0.000 0.427 59 N N 0.852 119.581 118.700 0.048 0.000 2.142 59 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 59 N C 1.965 177.514 175.510 0.065 0.000 1.023 59 N CA 1.435 54.537 53.050 0.086 0.000 0.852 59 N CB -0.559 37.933 38.487 0.008 0.000 0.998 59 N HN 0.355 nan 8.380 nan 0.000 0.424 60 S N 0.425 116.117 115.700 -0.014 0.000 2.383 60 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 60 S C 1.869 176.517 174.600 0.081 0.000 1.026 60 S CA 0.886 59.083 58.200 -0.005 0.000 0.981 60 S CB -0.735 62.390 63.200 -0.126 0.000 0.818 60 S HN 0.476 nan 8.310 nan 0.000 0.472 61 H N 0.055 119.090 119.070 -0.057 0.000 2.357 61 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 61 H C 1.700 176.955 175.328 -0.122 0.000 1.082 61 H CA 1.756 57.736 56.048 -0.114 0.000 1.342 61 H CB -0.378 29.223 29.762 -0.268 0.000 1.389 61 H HN 0.474 nan 8.280 nan 0.000 0.511 62 Y N -0.010 120.177 120.300 -0.188 0.000 2.293 62 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 62 Y C 2.607 178.333 175.900 -0.290 0.000 1.137 62 Y CA 1.034 58.950 58.100 -0.307 0.000 1.202 62 Y CB -1.048 37.353 38.460 -0.098 0.000 0.990 62 Y HN 0.319 nan 8.280 nan 0.000 0.537 63 Y N 0.032 120.280 120.300 -0.086 0.000 2.145 63 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 63 Y C 2.835 178.673 175.900 -0.103 0.000 1.145 63 Y CA 2.231 60.269 58.100 -0.104 0.000 1.148 63 Y CB -0.983 37.421 38.460 -0.093 0.000 0.981 63 Y HN 0.331 nan 8.280 nan 0.000 0.507 64 H N -0.625 118.259 119.070 -0.310 0.000 2.387 64 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 64 H C 1.723 176.809 175.328 -0.403 0.000 1.090 64 H CA 1.486 57.323 56.048 -0.352 0.000 1.332 64 H CB 0.118 29.768 29.762 -0.187 0.000 1.386 64 H HN 0.310 nan 8.280 nan 0.000 0.516 65 M N 0.160 119.346 119.600 -0.690 0.000 2.394 65 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 65 M C 2.392 178.148 176.300 -0.907 0.000 1.073 65 M CA 0.909 55.730 55.300 -0.798 0.000 1.111 65 M CB -0.594 31.534 32.600 -0.787 0.000 1.401 65 M HN 0.402 nan 8.290 nan 0.000 0.448 66 A N -1.159 121.173 122.820 -0.814 0.000 1.901 66 A HA -0.075 4.245 4.320 -0.000 0.000 0.210 66 A C 2.110 179.513 177.584 -0.301 0.000 1.208 66 A CA 0.634 52.319 52.037 -0.587 0.000 0.644 66 A CB -0.805 17.949 19.000 -0.411 0.000 0.863 66 A HN 0.464 nan 8.150 nan 0.000 0.454 67 H N 0.113 118.876 119.070 -0.511 0.000 2.353 67 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 67 H C 1.496 176.669 175.328 -0.258 0.000 1.090 67 H CA 1.314 57.102 56.048 -0.433 0.000 1.327 67 H CB -0.117 29.160 29.762 -0.808 0.000 1.383 67 H HN 0.455 nan 8.280 nan 0.000 0.508 68 G N -0.881 107.784 108.800 -0.225 0.000 2.546 68 G HA2 0.001 3.961 3.960 -0.000 0.000 0.239 68 G HA3 0.001 3.961 3.960 -0.000 0.000 0.239 68 G C 1.072 175.873 174.900 -0.165 0.000 1.476 68 G CA 0.332 45.324 45.100 -0.179 0.000 1.064 68 G HN 0.280 nan 8.290 nan 0.000 0.561 69 T N -0.540 113.940 114.554 -0.123 0.000 2.812 69 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 69 T C 1.941 176.617 174.700 -0.039 0.000 1.042 69 T CA 1.720 63.779 62.100 -0.069 0.000 1.140 69 T CB -0.387 68.459 68.868 -0.038 0.000 0.870 69 T HN 0.584 nan 8.240 nan 0.000 0.445 70 D N 0.398 120.752 120.400 -0.076 0.000 2.230 70 D HA -0.188 4.452 4.640 -0.000 0.000 0.189 70 D C 1.701 178.116 176.300 0.191 0.000 1.006 70 D CA 1.513 55.525 54.000 0.020 0.000 0.853 70 D CB -0.209 40.560 40.800 -0.052 0.000 0.959 70 D HN 0.211 nan 8.370 nan 0.000 0.449 71 F N 0.596 120.482 119.950 -0.107 0.000 2.134 71 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 71 F C 2.521 178.283 175.800 -0.062 0.000 1.097 71 F CA 0.961 58.914 58.000 -0.078 0.000 1.264 71 F CB -1.294 37.656 39.000 -0.084 0.000 1.001 71 F HN 0.064 nan 8.300 nan 0.000 0.479 72 A N -0.119 122.772 122.820 0.118 0.000 1.940 72 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 72 A C 2.341 179.934 177.584 0.016 0.000 1.176 72 A CA 2.216 54.276 52.037 0.038 0.000 0.631 72 A CB -1.216 17.790 19.000 0.010 0.000 0.814 72 A HN 0.419 nan 8.150 nan 0.000 0.446 73 S N -0.262 115.452 115.700 0.024 0.000 2.507 73 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 73 S C 1.416 176.013 174.600 -0.004 0.000 0.988 73 S CA 0.881 59.087 58.200 0.011 0.000 0.944 73 S CB -0.318 62.893 63.200 0.019 0.000 0.762 73 S HN 0.696 nan 8.310 nan 0.000 0.526 74 R N 0.317 120.802 120.500 -0.025 0.000 2.472 74 R HA 0.433 4.773 4.340 -0.000 0.000 0.279 74 R C 1.227 177.476 176.300 -0.085 0.000 0.953 74 R CA 0.216 56.277 56.100 -0.064 0.000 1.088 74 R CB 0.071 30.303 30.300 -0.114 0.000 1.197 74 R HN 0.428 nan 8.270 nan 0.000 0.536 75 G N 1.868 110.632 108.800 -0.062 0.000 2.132 75 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 75 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 75 G C 0.083 174.936 174.900 -0.078 0.000 0.989 75 G CA -0.318 44.747 45.100 -0.059 0.000 0.676 75 G HN 0.306 nan 8.290 nan 0.000 0.522 76 I N 1.705 122.215 120.570 -0.101 0.000 2.316 76 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 76 I C 0.439 176.549 176.117 -0.010 0.000 1.107 76 I CA -0.348 60.888 61.300 -0.107 0.000 1.219 76 I CB 0.470 38.300 38.000 -0.284 0.000 1.455 76 I HN 0.136 nan 8.210 nan 0.000 0.498 77 E N 6.511 126.705 120.200 -0.011 0.000 2.313 77 E HA 0.544 4.894 4.350 -0.000 0.000 0.276 77 E C -0.576 176.034 176.600 0.017 0.000 1.031 77 E CA -0.175 56.229 56.400 0.006 0.000 0.857 77 E CB 1.422 31.119 29.700 -0.005 0.000 1.040 77 E HN 0.452 nan 8.360 nan 0.000 0.408 78 M N 1.015 120.628 119.600 0.022 0.000 2.550 78 M HA 0.194 4.674 4.480 -0.000 0.000 0.292 78 M C 0.670 176.978 176.300 0.013 0.000 1.221 78 M CA -0.592 54.723 55.300 0.025 0.000 0.873 78 M CB 2.178 34.806 32.600 0.047 0.000 1.727 78 M HN 0.558 nan 8.290 nan 0.000 0.459 79 S N 0.476 116.186 115.700 0.016 0.000 2.363 79 S HA 0.102 4.572 4.470 -0.000 0.000 0.184 79 S C 0.090 174.700 174.600 0.015 0.000 1.256 79 S CA 0.358 58.566 58.200 0.013 0.000 1.818 79 S CB -0.265 62.945 63.200 0.017 0.000 0.781 79 S HN 0.717 nan 8.310 nan 0.000 0.371 80 E N 1.227 121.445 120.200 0.030 0.000 2.129 80 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 80 E C -1.489 175.156 176.600 0.075 0.000 0.900 80 E CA -0.503 55.924 56.400 0.045 0.000 0.755 80 E CB 1.959 31.687 29.700 0.048 0.000 1.117 80 E HN 0.199 nan 8.360 nan 0.000 0.410 81 V N 4.242 124.220 119.914 0.105 0.000 2.389 81 V HA 0.232 4.352 4.120 -0.000 0.000 0.264 81 V C 0.376 176.625 176.094 0.259 0.000 1.049 81 V CA -0.309 62.086 62.300 0.159 0.000 0.932 81 V CB 0.216 32.118 31.823 0.131 0.000 1.011 81 V HN 0.473 nan 8.190 nan 0.000 0.475 82 R N 3.389 124.006 120.500 0.196 0.000 2.643 82 R HA 0.691 5.031 4.340 -0.000 0.000 0.272 82 R C -0.788 175.597 176.300 0.141 0.000 0.995 82 R CA -0.799 55.401 56.100 0.167 0.000 1.032 82 R CB 1.530 31.881 30.300 0.085 0.000 1.126 82 R HN 0.594 nan 8.270 nan 0.000 0.505 83 L N 1.947 123.170 121.223 -0.001 0.000 2.272 83 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 83 L C -0.992 175.803 176.870 -0.126 0.000 1.032 83 L CA -0.207 54.501 54.840 -0.220 0.000 0.810 83 L CB 1.178 42.925 42.059 -0.521 0.000 1.205 83 L HN 0.493 nan 8.230 nan 0.000 0.422 84 N N 4.786 123.426 118.700 -0.100 0.000 2.609 84 N HA 0.065 4.805 4.740 -0.000 0.000 0.234 84 N C 0.631 176.093 175.510 -0.080 0.000 1.001 84 N CA -0.334 52.680 53.050 -0.061 0.000 0.926 84 N CB 0.897 39.365 38.487 -0.032 0.000 1.130 84 N HN 0.821 nan 8.380 nan 0.000 0.510 85 L N 3.526 124.705 121.223 -0.073 0.000 2.131 85 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 85 L C 1.194 178.045 176.870 -0.031 0.000 1.092 85 L CA 1.777 56.583 54.840 -0.057 0.000 0.759 85 L CB -0.131 41.927 42.059 -0.002 0.000 0.903 85 L HN 0.428 nan 8.230 nan 0.000 0.435 86 D N -0.529 119.858 120.400 -0.021 0.000 2.117 86 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 86 D C 2.122 178.410 176.300 -0.020 0.000 0.982 86 D CA 1.114 55.106 54.000 -0.013 0.000 0.828 86 D CB -0.018 40.775 40.800 -0.010 0.000 0.967 86 D HN 0.181 nan 8.370 nan 0.000 0.464 87 K N 0.547 120.931 120.400 -0.026 0.000 2.097 87 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 87 K C 2.024 178.605 176.600 -0.033 0.000 1.050 87 K CA 0.724 56.996 56.287 -0.025 0.000 0.938 87 K CB -0.287 32.200 32.500 -0.021 0.000 0.718 87 K HN 0.094 nan 8.250 nan 0.000 0.442 88 M N -0.643 118.927 119.600 -0.050 0.000 2.175 88 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 88 M C 1.467 177.733 176.300 -0.058 0.000 1.063 88 M CA 1.392 56.653 55.300 -0.065 0.000 1.119 88 M CB 0.033 32.565 32.600 -0.115 0.000 1.377 88 M HN 0.137 nan 8.290 nan 0.000 0.415 89 M N -0.105 119.467 119.600 -0.046 0.000 2.296 89 M HA -0.145 4.335 4.480 -0.000 0.000 0.265 89 M C 1.935 178.221 176.300 -0.024 0.000 1.064 89 M CA 1.403 56.685 55.300 -0.030 0.000 1.109 89 M CB -1.242 31.357 32.600 -0.003 0.000 1.396 89 M HN 0.466 nan 8.290 nan 0.000 0.430 90 E N 0.045 120.231 120.200 -0.023 0.000 2.047 90 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 90 E C 2.009 178.596 176.600 -0.021 0.000 0.987 90 E CA 0.946 57.334 56.400 -0.019 0.000 0.799 90 E CB 0.019 29.709 29.700 -0.017 0.000 0.752 90 E HN 0.355 nan 8.360 nan 0.000 0.449 91 Q N 1.539 121.325 119.800 -0.022 0.000 2.135 91 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 91 Q C 2.040 178.026 176.000 -0.025 0.000 0.981 91 Q CA 1.735 57.526 55.803 -0.020 0.000 0.856 91 Q CB -0.223 28.506 28.738 -0.015 0.000 0.902 91 Q HN 0.226 nan 8.270 nan 0.000 0.425 92 K N -0.380 120.001 120.400 -0.031 0.000 2.025 92 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 92 K C 2.075 178.655 176.600 -0.033 0.000 1.049 92 K CA 1.601 57.866 56.287 -0.036 0.000 0.933 92 K CB 0.002 32.476 32.500 -0.042 0.000 0.714 92 K HN 0.097 nan 8.250 nan 0.000 0.438 93 S N 0.356 116.040 115.700 -0.028 0.000 2.383 93 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 93 S C 1.886 176.468 174.600 -0.029 0.000 1.026 93 S CA 1.656 59.840 58.200 -0.026 0.000 0.981 93 S CB -0.284 62.904 63.200 -0.020 0.000 0.818 93 S HN 0.424 nan 8.310 nan 0.000 0.472 94 T N 2.124 116.662 114.554 -0.027 0.000 2.867 94 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 94 T C 2.089 176.769 174.700 -0.032 0.000 1.057 94 T CA 1.064 63.148 62.100 -0.027 0.000 1.136 94 T CB -0.331 68.524 68.868 -0.022 0.000 0.874 94 T HN 0.463 nan 8.240 nan 0.000 0.466 95 A N 0.756 123.557 122.820 -0.033 0.000 1.897 95 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 95 A C 2.521 180.077 177.584 -0.048 0.000 1.181 95 A CA 1.037 53.051 52.037 -0.037 0.000 0.620 95 A CB -0.848 18.130 19.000 -0.036 0.000 0.821 95 A HN 0.343 nan 8.150 nan 0.000 0.443 96 V N 0.426 120.311 119.914 -0.049 0.000 2.343 96 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 96 V C 2.546 178.601 176.094 -0.064 0.000 1.051 96 V CA 2.380 64.645 62.300 -0.059 0.000 1.036 96 V CB -0.644 31.148 31.823 -0.052 0.000 0.654 96 V HN 0.693 nan 8.190 nan 0.000 0.451 97 K N 0.366 120.735 120.400 -0.052 0.000 2.026 97 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 97 K C 2.200 178.765 176.600 -0.059 0.000 1.048 97 K CA 1.609 57.865 56.287 -0.052 0.000 0.929 97 K CB -0.359 32.118 32.500 -0.039 0.000 0.713 97 K HN 0.410 nan 8.250 nan 0.000 0.439 98 A N 1.206 123.994 122.820 -0.054 0.000 1.940 98 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 98 A C 2.100 179.641 177.584 -0.072 0.000 1.176 98 A CA 1.354 53.357 52.037 -0.056 0.000 0.631 98 A CB -0.547 18.424 19.000 -0.048 0.000 0.814 98 A HN 0.343 nan 8.150 nan 0.000 0.446 99 L N -0.228 120.946 121.223 -0.082 0.000 2.156 99 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 99 L C 2.959 179.734 176.870 -0.158 0.000 1.095 99 L CA 1.596 56.372 54.840 -0.107 0.000 0.770 99 L CB -0.667 41.333 42.059 -0.099 0.000 0.914 99 L HN 0.658 nan 8.230 nan 0.000 0.439 100 T N -3.396 111.069 114.554 -0.148 0.000 2.904 100 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 100 T C 1.948 176.546 174.700 -0.171 0.000 1.059 100 T CA 0.932 62.920 62.100 -0.186 0.000 1.137 100 T CB -0.703 68.081 68.868 -0.140 0.000 0.879 100 T HN 0.349 nan 8.240 nan 0.000 0.467 101 G N 1.382 110.114 108.800 -0.113 0.000 2.421 101 G HA2 0.068 4.028 3.960 -0.000 0.000 0.216 101 G HA3 0.068 4.028 3.960 -0.000 0.000 0.216 101 G C 1.759 176.615 174.900 -0.073 0.000 1.171 101 G CA 0.626 45.679 45.100 -0.078 0.000 0.775 101 G HN 0.648 nan 8.290 nan 0.000 0.543 102 G N 1.047 109.795 108.800 -0.086 0.000 2.469 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 102 G C 1.759 176.611 174.900 -0.080 0.000 1.136 102 G CA 0.915 45.984 45.100 -0.053 0.000 0.759 102 G HN 0.465 nan 8.290 nan 0.000 0.562 103 I N 1.147 121.563 120.570 -0.256 0.000 2.252 103 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 103 I C 3.290 179.119 176.117 -0.480 0.000 1.102 103 I CA 0.819 61.836 61.300 -0.472 0.000 1.385 103 I CB -0.281 37.234 38.000 -0.809 0.000 1.064 103 I HN 0.244 nan 8.210 nan 0.000 0.414 104 A N 0.548 123.175 122.820 -0.322 0.000 1.908 104 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 104 A C 2.212 179.785 177.584 -0.019 0.000 1.181 104 A CA 2.318 54.250 52.037 -0.174 0.000 0.627 104 A CB -1.072 17.896 19.000 -0.054 0.000 0.818 104 A HN 0.575 nan 8.150 nan 0.000 0.445 105 H N -0.267 118.772 119.070 -0.052 0.000 2.353 105 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 105 H C 1.720 177.078 175.328 0.050 0.000 1.090 105 H CA 1.919 57.971 56.048 0.007 0.000 1.327 105 H CB -0.298 29.459 29.762 -0.009 0.000 1.383 105 H HN 0.356 nan 8.280 nan 0.000 0.508 106 L N -0.811 120.383 121.223 -0.048 0.000 2.046 106 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 106 L C 2.140 179.085 176.870 0.125 0.000 1.077 106 L CA 0.792 55.637 54.840 0.008 0.000 0.747 106 L CB -0.469 41.672 42.059 0.137 0.000 0.896 106 L HN 0.276 nan 8.230 nan 0.000 0.432 107 F N 0.780 120.699 119.950 -0.051 0.000 2.126 107 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 107 F C 2.516 178.283 175.800 -0.055 0.000 1.096 107 F CA 1.275 59.257 58.000 -0.029 0.000 1.255 107 F CB -0.711 38.279 39.000 -0.016 0.000 0.997 107 F HN 0.019 nan 8.300 nan 0.000 0.479 108 K N -0.267 120.195 120.400 0.104 0.000 2.057 108 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 108 K C 2.075 178.637 176.600 -0.064 0.000 1.050 108 K CA 1.326 57.617 56.287 0.007 0.000 0.935 108 K CB -0.391 32.099 32.500 -0.016 0.000 0.715 108 K HN 0.298 nan 8.250 nan 0.000 0.439 109 Q N 0.872 120.563 119.800 -0.180 0.000 2.135 109 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 109 Q C 1.054 177.027 176.000 -0.046 0.000 0.981 109 Q CA 1.310 57.023 55.803 -0.150 0.000 0.856 109 Q CB 0.154 28.747 28.738 -0.242 0.000 0.902 109 Q HN 0.274 nan 8.270 nan 0.000 0.425 110 N N -0.049 118.642 118.700 -0.015 0.000 2.270 110 N HA 0.049 4.789 4.740 -0.000 0.000 0.198 110 N C -0.579 174.923 175.510 -0.013 0.000 1.117 110 N CA 0.208 53.258 53.050 0.000 0.000 0.845 110 N CB 0.629 39.132 38.487 0.027 0.000 0.980 110 N HN 0.183 nan 8.380 nan 0.000 0.486 111 K N -0.225 120.166 120.400 -0.015 0.000 3.230 111 K HA -0.111 4.209 4.320 -0.000 0.000 0.285 111 K C -0.692 175.877 176.600 -0.053 0.000 1.196 111 K CA 0.166 56.441 56.287 -0.021 0.000 0.838 111 K CB -1.690 30.800 32.500 -0.017 0.000 1.262 111 K HN -0.051 nan 8.250 nan 0.000 0.492 112 V N 1.629 121.484 119.914 -0.098 0.000 2.488 112 V HA 0.134 4.254 4.120 -0.000 0.000 0.277 112 V C 0.777 176.769 176.094 -0.169 0.000 1.046 112 V CA -0.551 61.602 62.300 -0.245 0.000 0.986 112 V CB 1.619 33.056 31.823 -0.644 0.000 0.989 112 V HN 0.032 nan 8.190 nan 0.000 0.475 113 V N 5.537 125.377 119.914 -0.124 0.000 2.432 113 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 113 V C 0.300 176.406 176.094 0.020 0.000 1.046 113 V CA -0.362 61.923 62.300 -0.024 0.000 0.945 113 V CB 0.675 32.490 31.823 -0.014 0.000 0.992 113 V HN 0.902 nan 8.190 nan 0.000 0.471 114 H N 4.823 123.898 119.070 0.008 0.000 2.604 114 H HA 0.565 5.121 4.556 -0.000 0.000 0.306 114 H C -1.170 174.196 175.328 0.062 0.000 1.075 114 H CA -0.716 55.387 56.048 0.091 0.000 1.357 114 H CB 1.384 31.290 29.762 0.241 0.000 1.426 114 H HN 0.453 nan 8.280 nan 0.000 0.470 115 V N 6.694 126.758 119.914 0.249 0.000 2.409 115 V HA 0.061 4.181 4.120 -0.000 0.000 0.291 115 V C 0.206 176.349 176.094 0.082 0.000 1.020 115 V CA -0.969 61.365 62.300 0.057 0.000 0.848 115 V CB 1.297 33.158 31.823 0.063 0.000 0.990 115 V HN 0.798 nan 8.190 nan 0.000 0.430 116 N N 3.723 122.380 118.700 -0.073 0.000 2.434 116 N HA 0.664 5.404 4.740 -0.000 0.000 0.272 116 N C -0.150 175.385 175.510 0.043 0.000 1.040 116 N CA 0.711 53.764 53.050 0.006 0.000 0.956 116 N CB 1.887 40.332 38.487 -0.071 0.000 1.108 116 N HN 0.985 nan 8.380 nan 0.000 0.481 117 G N 1.854 110.703 108.800 0.081 0.000 2.350 117 G HA2 0.056 4.016 3.960 -0.000 0.000 0.304 117 G HA3 0.056 4.016 3.960 -0.000 0.000 0.304 117 G C -2.368 172.616 174.900 0.141 0.000 1.421 117 G CA -0.885 44.279 45.100 0.107 0.000 0.934 117 G HN 0.463 nan 8.290 nan 0.000 0.632 118 Y N 1.313 121.648 120.300 0.059 0.000 2.350 118 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 118 Y C 0.884 176.823 175.900 0.066 0.000 1.006 118 Y CA 0.390 58.534 58.100 0.073 0.000 1.166 118 Y CB 1.243 39.747 38.460 0.074 0.000 1.168 118 Y HN 0.795 nan 8.280 nan 0.000 0.502 119 G N 5.505 114.409 108.800 0.173 0.000 2.372 119 G HA2 0.413 4.373 3.960 -0.000 0.000 0.283 119 G HA3 0.413 4.373 3.960 -0.000 0.000 0.283 119 G C -1.383 173.652 174.900 0.225 0.000 1.177 119 G CA -0.768 44.431 45.100 0.165 0.000 0.842 119 G HN 0.627 nan 8.290 nan 0.000 0.503 120 K N 2.360 122.858 120.400 0.163 0.000 2.471 120 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 120 K C -0.399 176.247 176.600 0.076 0.000 0.938 120 K CA -0.841 55.523 56.287 0.129 0.000 0.796 120 K CB 1.516 34.080 32.500 0.106 0.000 1.161 120 K HN 0.398 nan 8.250 nan 0.000 0.425 121 I N 4.619 125.224 120.570 0.060 0.000 2.494 121 I HA -0.001 4.169 4.170 -0.000 0.000 0.289 121 I C 1.119 177.254 176.117 0.031 0.000 1.106 121 I CA 0.064 61.388 61.300 0.040 0.000 1.369 121 I CB 0.988 39.008 38.000 0.032 0.000 1.410 121 I HN 0.782 nan 8.210 nan 0.000 0.523 122 T N 1.258 115.829 114.554 0.028 0.000 3.069 122 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 122 T C 0.570 175.278 174.700 0.014 0.000 1.053 122 T CA -0.174 61.938 62.100 0.021 0.000 0.964 122 T CB 0.370 69.251 68.868 0.022 0.000 1.005 122 T HN 0.767 nan 8.240 nan 0.000 0.532 123 G N 0.210 109.019 108.800 0.014 0.000 2.519 123 G HA2 0.376 4.336 3.960 -0.000 0.000 0.292 123 G HA3 0.376 4.336 3.960 -0.000 0.000 0.292 123 G C -0.051 174.855 174.900 0.009 0.000 1.507 123 G CA -0.731 44.374 45.100 0.010 0.000 0.806 123 G HN -0.032 nan 8.290 nan 0.000 0.523 124 K N -0.480 119.923 120.400 0.006 0.000 2.218 124 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 124 K C 0.754 177.358 176.600 0.008 0.000 1.046 124 K CA 1.422 57.711 56.287 0.003 0.000 0.933 124 K CB 0.029 32.528 32.500 -0.001 0.000 0.728 124 K HN 0.392 nan 8.250 nan 0.000 0.454 125 N N 0.284 118.990 118.700 0.010 0.000 2.365 125 N HA 0.013 4.753 4.740 -0.000 0.000 0.257 125 N C -1.180 174.338 175.510 0.013 0.000 1.287 125 N CA 0.016 53.073 53.050 0.012 0.000 0.882 125 N CB 1.324 39.818 38.487 0.012 0.000 1.250 125 N HN 0.225 nan 8.380 nan 0.000 0.507 126 Q N 0.773 120.582 119.800 0.014 0.000 2.315 126 Q HA 0.456 4.796 4.340 -0.000 0.000 0.273 126 Q C -1.942 174.071 176.000 0.021 0.000 1.053 126 Q CA -0.496 55.317 55.803 0.016 0.000 0.817 126 Q CB 2.382 31.129 28.738 0.015 0.000 1.326 126 Q HN -0.144 nan 8.270 nan 0.000 0.423 127 V N 2.630 122.559 119.914 0.024 0.000 2.577 127 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 127 V C -0.705 175.412 176.094 0.037 0.000 1.042 127 V CA -0.543 61.776 62.300 0.033 0.000 0.872 127 V CB 2.130 33.973 31.823 0.033 0.000 0.998 127 V HN 0.862 nan 8.190 nan 0.000 0.423 128 T N 4.209 118.792 114.554 0.047 0.000 2.779 128 T HA 0.717 5.067 4.350 -0.000 0.000 0.280 128 T C -0.010 174.733 174.700 0.072 0.000 0.987 128 T CA -0.271 61.859 62.100 0.050 0.000 0.966 128 T CB 1.552 70.446 68.868 0.042 0.000 0.933 128 T HN 0.910 nan 8.240 nan 0.000 0.442 129 A N 2.911 125.772 122.820 0.068 0.000 2.304 129 A HA 0.692 5.012 4.320 -0.000 0.000 0.323 129 A C 0.180 177.814 177.584 0.083 0.000 1.195 129 A CA -0.682 51.408 52.037 0.089 0.000 0.826 129 A CB 0.618 19.662 19.000 0.074 0.000 1.184 129 A HN 0.685 nan 8.150 nan 0.000 0.496 130 T N 3.516 118.138 114.554 0.112 0.000 2.788 130 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 130 T C 0.156 174.912 174.700 0.093 0.000 1.009 130 T CA -0.371 61.780 62.100 0.085 0.000 0.949 130 T CB 0.553 69.461 68.868 0.066 0.000 0.946 130 T HN 0.671 nan 8.240 nan 0.000 0.453 131 K N 1.326 121.763 120.400 0.062 0.000 2.286 131 K HA 0.310 4.630 4.320 -0.000 0.000 0.256 131 K C 1.569 178.202 176.600 0.055 0.000 0.999 131 K CA -0.218 56.101 56.287 0.054 0.000 0.908 131 K CB 0.335 32.853 32.500 0.030 0.000 0.981 131 K HN 0.623 nan 8.250 nan 0.000 0.500 132 A N 1.936 124.787 122.820 0.052 0.000 1.933 132 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 132 A C 1.111 178.713 177.584 0.030 0.000 1.175 132 A CA 1.961 54.026 52.037 0.047 0.000 0.628 132 A CB -0.456 18.570 19.000 0.043 0.000 0.814 132 A HN 0.898 nan 8.150 nan 0.000 0.444 133 D N -1.380 119.034 120.400 0.023 0.000 2.400 133 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 133 D C 1.115 177.424 176.300 0.014 0.000 1.184 133 D CA 0.753 54.763 54.000 0.016 0.000 0.853 133 D CB -0.628 40.179 40.800 0.012 0.000 0.944 133 D HN 0.646 nan 8.370 nan 0.000 0.501 134 G N 0.221 109.031 108.800 0.017 0.000 2.257 134 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 134 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 134 G C 0.764 175.673 174.900 0.015 0.000 0.984 134 G CA 0.157 45.265 45.100 0.013 0.000 0.626 134 G HN 0.776 nan 8.290 nan 0.000 0.540 135 G N -0.867 107.943 108.800 0.017 0.000 2.630 135 G HA2 0.482 4.442 3.960 -0.000 0.000 0.236 135 G HA3 0.482 4.442 3.960 -0.000 0.000 0.236 135 G C -0.138 174.774 174.900 0.021 0.000 1.248 135 G CA 1.099 46.208 45.100 0.016 0.000 0.844 135 G HN 0.726 nan 8.290 nan 0.000 0.588 136 T N 0.238 114.803 114.554 0.018 0.000 2.916 136 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 136 T C -0.909 173.803 174.700 0.020 0.000 1.031 136 T CA -0.316 61.797 62.100 0.022 0.000 0.993 136 T CB 1.802 70.682 68.868 0.020 0.000 1.045 136 T HN 0.568 nan 8.240 nan 0.000 0.454 137 Q N 3.144 122.958 119.800 0.025 0.000 2.309 137 Q HA 0.620 4.960 4.340 -0.000 0.000 0.270 137 Q C -1.516 174.499 176.000 0.025 0.000 1.023 137 Q CA -0.484 55.331 55.803 0.021 0.000 0.758 137 Q CB 1.299 30.049 28.738 0.019 0.000 1.247 137 Q HN 0.465 nan 8.270 nan 0.000 0.455 138 V N 5.399 125.325 119.914 0.020 0.000 2.539 138 V HA 0.564 4.684 4.120 -0.000 0.000 0.292 138 V C -0.237 175.867 176.094 0.017 0.000 1.045 138 V CA -0.506 61.806 62.300 0.020 0.000 0.945 138 V CB 1.454 33.288 31.823 0.017 0.000 0.993 138 V HN 0.753 nan 8.190 nan 0.000 0.464 139 I N 3.458 124.039 120.570 0.018 0.000 2.468 139 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 139 I C -0.712 175.413 176.117 0.013 0.000 1.039 139 I CA -0.216 61.093 61.300 0.014 0.000 1.074 139 I CB 1.828 39.836 38.000 0.014 0.000 1.228 139 I HN 0.501 nan 8.210 nan 0.000 0.436 140 D N 4.904 125.311 120.400 0.011 0.000 2.317 140 D HA 0.290 4.930 4.640 -0.000 0.000 0.234 140 D C -0.182 176.123 176.300 0.009 0.000 1.112 140 D CA 0.094 54.100 54.000 0.011 0.000 0.840 140 D CB 2.089 42.896 40.800 0.011 0.000 1.078 140 D HN 0.380 nan 8.370 nan 0.000 0.486 141 T N 0.737 115.296 114.554 0.008 0.000 2.906 141 T HA 0.220 4.570 4.350 -0.000 0.000 0.295 141 T C 0.926 175.628 174.700 0.005 0.000 1.061 141 T CA -0.649 61.452 62.100 0.002 0.000 1.000 141 T CB 1.692 70.555 68.868 -0.007 0.000 1.103 141 T HN 0.131 nan 8.240 nan 0.000 0.486 142 K N 1.833 122.234 120.400 0.001 0.000 2.103 142 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 142 K C 0.591 177.196 176.600 0.010 0.000 1.052 142 K CA 0.729 57.022 56.287 0.010 0.000 0.945 142 K CB 0.108 32.619 32.500 0.019 0.000 0.722 142 K HN 0.475 nan 8.250 nan 0.000 0.443 143 N N 0.337 119.025 118.700 -0.020 0.000 2.265 143 N HA 0.387 5.127 4.740 -0.000 0.000 0.300 143 N C -1.024 174.492 175.510 0.009 0.000 1.148 143 N CA -0.499 52.560 53.050 0.016 0.000 0.772 143 N CB 2.430 40.885 38.487 -0.054 0.000 1.434 143 N HN -0.098 nan 8.380 nan 0.000 0.481 144 I N 1.588 122.208 120.570 0.084 0.000 2.466 144 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 144 I C -1.034 175.151 176.117 0.113 0.000 1.026 144 I CA -0.850 60.486 61.300 0.061 0.000 1.078 144 I CB 2.180 40.213 38.000 0.055 0.000 1.249 144 I HN 0.174 nan 8.210 nan 0.000 0.429 145 L N 8.265 129.511 121.223 0.038 0.000 2.294 145 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 145 L C -0.674 176.220 176.870 0.040 0.000 1.015 145 L CA -0.205 54.660 54.840 0.041 0.000 0.831 145 L CB 1.017 43.035 42.059 -0.069 0.000 1.217 145 L HN 0.384 nan 8.230 nan 0.000 0.420 146 I N 5.456 126.068 120.570 0.071 0.000 2.352 146 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 146 I C 0.584 176.728 176.117 0.045 0.000 1.036 146 I CA 0.074 61.407 61.300 0.056 0.000 1.336 146 I CB 1.344 39.382 38.000 0.064 0.000 1.407 146 I HN 0.824 nan 8.210 nan 0.000 0.497 147 A N 3.570 126.411 122.820 0.035 0.000 3.045 147 A HA 0.217 4.537 4.320 -0.000 0.000 0.244 147 A C 0.960 178.570 177.584 0.043 0.000 0.917 147 A CA -0.298 51.754 52.037 0.026 0.000 1.075 147 A CB -0.376 18.628 19.000 0.006 0.000 1.202 147 A HN 0.744 nan 8.150 nan 0.000 0.486 148 T N -3.130 111.465 114.554 0.068 0.000 3.118 148 T HA 0.391 4.741 4.350 -0.000 0.000 0.260 148 T C 1.491 176.270 174.700 0.131 0.000 1.139 148 T CA 1.211 63.377 62.100 0.110 0.000 1.085 148 T CB -0.317 68.656 68.868 0.174 0.000 0.934 148 T HN 2.012 nan 8.240 nan 0.000 0.518 149 G N 1.686 110.541 108.800 0.092 0.000 2.550 149 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.277 149 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.277 149 G C 0.077 175.048 174.900 0.118 0.000 1.190 149 G CA 0.588 45.732 45.100 0.075 0.000 0.971 149 G HN 1.626 nan 8.290 nan 0.000 0.559 150 S N -0.663 115.081 115.700 0.074 0.000 2.794 150 S HA 0.833 5.303 4.470 -0.000 0.000 0.299 150 S C -0.671 173.945 174.600 0.027 0.000 1.179 150 S CA 0.396 58.653 58.200 0.095 0.000 0.838 150 S CB 2.431 65.670 63.200 0.065 0.000 1.206 150 S HN 1.804 nan 8.310 nan 0.000 0.523 151 E N -0.881 119.358 120.200 0.064 0.000 2.449 151 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 151 E C -0.743 175.890 176.600 0.057 0.000 0.992 151 E CA -1.408 55.008 56.400 0.027 0.000 0.807 151 E CB 1.539 31.275 29.700 0.061 0.000 1.350 151 E HN 0.872 nan 8.360 nan 0.000 0.462 152 V N -0.483 119.459 119.914 0.048 0.000 2.715 152 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 152 V C -0.084 176.058 176.094 0.081 0.000 1.054 152 V CA -0.076 62.262 62.300 0.063 0.000 1.077 152 V CB 0.871 32.729 31.823 0.058 0.000 0.972 152 V HN 0.691 nan 8.190 nan 0.000 0.484 153 T N 8.175 122.780 114.554 0.086 0.000 2.761 153 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 153 T C -2.060 172.703 174.700 0.104 0.000 0.934 153 T CA -0.372 61.781 62.100 0.088 0.000 1.091 153 T CB 0.758 69.674 68.868 0.080 0.000 0.896 153 T HN 0.888 nan 8.240 nan 0.000 0.515 154 P HA 0.275 nan 4.420 nan 0.000 0.274 154 P C -0.913 176.485 177.300 0.163 0.000 1.237 154 P CA -0.648 62.530 63.100 0.130 0.000 0.793 154 P CB 0.664 32.428 31.700 0.106 0.000 0.977 155 F N 3.034 123.010 119.950 0.043 0.000 2.361 155 F HA 0.416 4.943 4.527 -0.000 0.000 0.364 155 F C -2.260 173.561 175.800 0.034 0.000 1.120 155 F CA -3.123 54.903 58.000 0.043 0.000 1.102 155 F CB 0.615 39.641 39.000 0.043 0.000 1.183 155 F HN 0.110 nan 8.300 nan 0.000 0.476 156 P HA 0.280 nan 4.420 nan 0.000 0.262 156 P C 0.492 177.965 177.300 0.288 0.000 1.199 156 P CA 1.117 64.289 63.100 0.121 0.000 0.763 156 P CB 0.686 32.374 31.700 -0.020 0.000 0.790 157 G N 3.378 112.312 108.800 0.222 0.000 2.604 157 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.205 157 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.205 157 G C 0.019 175.000 174.900 0.135 0.000 1.186 157 G CA -0.447 44.768 45.100 0.191 0.000 0.753 157 G HN 0.487 nan 8.290 nan 0.000 0.526 158 I N 2.725 123.389 120.570 0.155 0.000 2.441 158 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 158 I C 0.032 176.175 176.117 0.044 0.000 1.049 158 I CA -0.016 61.278 61.300 -0.010 0.000 1.381 158 I CB 1.603 39.455 38.000 -0.247 0.000 1.409 158 I HN 0.100 nan 8.210 nan 0.000 0.523 159 T N 7.266 121.828 114.554 0.013 0.000 2.758 159 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 159 T C 0.092 174.794 174.700 0.005 0.000 0.981 159 T CA -0.394 61.720 62.100 0.023 0.000 0.965 159 T CB 0.588 69.468 68.868 0.020 0.000 0.927 159 T HN 0.253 nan 8.240 nan 0.000 0.448 160 I N 3.522 124.102 120.570 0.016 0.000 2.529 160 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 160 I C 0.771 176.888 176.117 0.001 0.000 1.082 160 I CA -0.101 61.202 61.300 0.005 0.000 1.406 160 I CB 0.956 38.968 38.000 0.020 0.000 1.405 160 I HN 0.761 nan 8.210 nan 0.000 0.548 161 D N 2.588 122.980 120.400 -0.012 0.000 2.498 161 D HA -0.007 4.633 4.640 -0.000 0.000 0.223 161 D C 0.229 176.519 176.300 -0.017 0.000 1.125 161 D CA -0.192 53.800 54.000 -0.013 0.000 0.835 161 D CB 0.309 41.098 40.800 -0.019 0.000 1.086 161 D HN 0.397 nan 8.370 nan 0.000 0.510 162 E N -0.252 119.935 120.200 -0.022 0.000 2.868 162 E HA -0.242 4.108 4.350 -0.000 0.000 0.278 162 E C -0.097 176.480 176.600 -0.038 0.000 1.009 162 E CA 1.336 57.721 56.400 -0.025 0.000 0.856 162 E CB -1.753 27.939 29.700 -0.013 0.000 1.428 162 E HN 0.637 nan 8.360 nan 0.000 0.423 163 D N -1.056 119.315 120.400 -0.049 0.000 3.239 163 D HA 0.065 4.705 4.640 -0.000 0.000 0.265 163 D C 1.678 177.928 176.300 -0.083 0.000 1.442 163 D CA 1.871 55.836 54.000 -0.059 0.000 1.178 163 D CB 0.025 40.797 40.800 -0.047 0.000 1.198 163 D HN 0.111 nan 8.370 nan 0.000 0.366 164 T N -1.763 112.744 114.554 -0.078 0.000 2.999 164 T HA 0.352 4.702 4.350 -0.000 0.000 0.247 164 T C 0.919 175.563 174.700 -0.092 0.000 1.012 164 T CA -0.159 61.885 62.100 -0.094 0.000 1.048 164 T CB 0.416 69.235 68.868 -0.081 0.000 1.020 164 T HN 0.098 nan 8.240 nan 0.000 0.478 165 I N 3.979 124.505 120.570 -0.072 0.000 2.371 165 I HA 0.493 4.663 4.170 -0.000 0.000 0.282 165 I C -0.253 175.834 176.117 -0.051 0.000 1.031 165 I CA -1.177 60.082 61.300 -0.067 0.000 1.180 165 I CB 1.508 39.471 38.000 -0.061 0.000 1.336 165 I HN 0.146 nan 8.210 nan 0.000 0.467 166 V N 2.745 122.627 119.914 -0.053 0.000 3.096 166 V HA 0.796 4.916 4.120 -0.000 0.000 0.319 166 V C 0.179 176.270 176.094 -0.006 0.000 1.103 166 V CA -0.429 61.852 62.300 -0.032 0.000 1.016 166 V CB 1.787 33.581 31.823 -0.048 0.000 1.090 166 V HN 0.682 nan 8.190 nan 0.000 0.449 167 S N 0.461 116.167 115.700 0.011 0.000 2.766 167 S HA 0.423 4.893 4.470 -0.000 0.000 0.307 167 S C 1.287 175.910 174.600 0.038 0.000 1.121 167 S CA 0.097 58.316 58.200 0.031 0.000 0.980 167 S CB 1.206 64.425 63.200 0.033 0.000 1.159 167 S HN 1.844 nan 8.310 nan 0.000 0.546 168 S N 0.454 116.185 115.700 0.052 0.000 2.402 168 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 168 S C 1.687 176.321 174.600 0.056 0.000 1.030 168 S CA 1.859 60.097 58.200 0.064 0.000 1.003 168 S CB -1.696 61.542 63.200 0.064 0.000 0.813 168 S HN 0.797 nan 8.310 nan 0.000 0.477 169 T N 2.061 116.636 114.554 0.036 0.000 2.708 169 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 169 T C 2.074 176.794 174.700 0.032 0.000 1.037 169 T CA 1.523 63.639 62.100 0.026 0.000 1.146 169 T CB -1.133 67.741 68.868 0.010 0.000 0.865 169 T HN 0.646 nan 8.240 nan 0.000 0.435 170 G N 0.904 109.718 108.800 0.023 0.000 2.408 170 G HA2 0.028 3.988 3.960 -0.000 0.000 0.217 170 G HA3 0.028 3.988 3.960 -0.000 0.000 0.217 170 G C 1.832 176.748 174.900 0.026 0.000 1.150 170 G CA 0.793 45.899 45.100 0.011 0.000 0.776 170 G HN 0.575 nan 8.290 nan 0.000 0.542 171 A N 0.578 123.427 122.820 0.049 0.000 1.978 171 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 171 A C 2.262 180.019 177.584 0.288 0.000 1.170 171 A CA 0.995 53.099 52.037 0.113 0.000 0.636 171 A CB -0.327 18.757 19.000 0.140 0.000 0.810 171 A HN 0.363 nan 8.150 nan 0.000 0.448 172 L N -0.741 120.594 121.223 0.188 0.000 2.610 172 L HA 0.035 4.375 4.340 -0.000 0.000 0.232 172 L C 1.086 178.062 176.870 0.177 0.000 1.149 172 L CA 0.615 55.561 54.840 0.176 0.000 0.872 172 L CB 0.160 42.267 42.059 0.081 0.000 0.992 172 L HN 0.238 nan 8.230 nan 0.000 0.447 173 S N -0.552 115.246 115.700 0.163 0.000 2.952 173 S HA 0.321 4.791 4.470 -0.000 0.000 0.251 173 S C 0.367 175.026 174.600 0.098 0.000 1.021 173 S CA -0.532 57.740 58.200 0.121 0.000 1.067 173 S CB 0.333 63.566 63.200 0.055 0.000 1.002 173 S HN 0.087 nan 8.310 nan 0.000 0.574 174 L N 1.779 123.062 121.223 0.100 0.000 2.543 174 L HA 0.054 4.394 4.340 -0.000 0.000 0.285 174 L C 1.241 178.112 176.870 0.001 0.000 1.236 174 L CA 0.010 54.799 54.840 -0.085 0.000 0.871 174 L CB 0.260 42.021 42.059 -0.497 0.000 1.121 174 L HN 0.071 nan 8.230 nan 0.000 0.501 175 K N 1.555 121.926 120.400 -0.048 0.000 2.296 175 K HA -0.013 4.307 4.320 -0.000 0.000 0.200 175 K C -0.171 176.420 176.600 -0.015 0.000 1.048 175 K CA 0.870 57.147 56.287 -0.016 0.000 0.966 175 K CB 0.070 32.552 32.500 -0.030 0.000 0.754 175 K HN 0.565 nan 8.250 nan 0.000 0.466 176 K N -1.573 118.788 120.400 -0.066 0.000 2.509 176 K HA 0.441 4.761 4.320 -0.000 0.000 0.266 176 K C -1.021 175.505 176.600 -0.124 0.000 0.987 176 K CA -1.023 55.232 56.287 -0.054 0.000 0.868 176 K CB 1.837 34.299 32.500 -0.064 0.000 1.421 176 K HN -0.332 nan 8.250 nan 0.000 0.444 177 V N 3.261 123.157 119.914 -0.030 0.000 2.439 177 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 177 V C -1.745 174.267 176.094 -0.137 0.000 1.040 177 V CA -1.169 61.113 62.300 -0.029 0.000 1.002 177 V CB 0.135 32.028 31.823 0.116 0.000 1.000 177 V HN 0.765 nan 8.190 nan 0.000 0.477 178 P HA 0.091 nan 4.420 nan 0.000 0.269 178 P C 0.570 177.793 177.300 -0.128 0.000 1.209 178 P CA -0.076 62.895 63.100 -0.214 0.000 0.776 178 P CB 1.481 32.999 31.700 -0.303 0.000 0.876 179 E N 1.777 121.916 120.200 -0.100 0.000 2.046 179 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 179 E C 0.114 176.669 176.600 -0.074 0.000 0.982 179 E CA 1.006 57.365 56.400 -0.068 0.000 0.800 179 E CB 0.221 29.888 29.700 -0.055 0.000 0.756 179 E HN 0.416 nan 8.360 nan 0.000 0.449 180 K N 0.554 120.901 120.400 -0.089 0.000 2.397 180 K HA 0.395 4.715 4.320 -0.000 0.000 0.253 180 K C -0.907 175.623 176.600 -0.117 0.000 0.932 180 K CA -0.428 55.805 56.287 -0.090 0.000 0.795 180 K CB 2.236 34.694 32.500 -0.071 0.000 1.159 180 K HN 0.025 nan 8.250 nan 0.000 0.424 181 M N 2.940 122.464 119.600 -0.126 0.000 2.464 181 M HA 0.394 4.874 4.480 -0.000 0.000 0.308 181 M C -1.675 174.558 176.300 -0.111 0.000 1.127 181 M CA -0.963 54.252 55.300 -0.142 0.000 0.913 181 M CB 2.015 34.506 32.600 -0.182 0.000 1.689 181 M HN 0.319 nan 8.290 nan 0.000 0.445 182 V N 4.665 124.525 119.914 -0.090 0.000 2.487 182 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 182 V C -0.796 175.279 176.094 -0.032 0.000 1.028 182 V CA -0.693 61.575 62.300 -0.054 0.000 0.860 182 V CB 2.021 33.816 31.823 -0.048 0.000 0.991 182 V HN 0.668 nan 8.190 nan 0.000 0.427 183 V N 6.263 126.186 119.914 0.015 0.000 2.398 183 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 183 V C -0.025 176.114 176.094 0.075 0.000 1.026 183 V CA -0.499 61.835 62.300 0.058 0.000 0.868 183 V CB 1.728 33.630 31.823 0.131 0.000 0.982 183 V HN 0.659 nan 8.190 nan 0.000 0.443 184 I N 4.745 125.356 120.570 0.067 0.000 2.312 184 I HA 0.653 4.823 4.170 -0.000 0.000 0.291 184 I C 0.837 177.023 176.117 0.116 0.000 1.031 184 I CA 0.225 61.580 61.300 0.093 0.000 1.293 184 I CB 0.816 38.872 38.000 0.094 0.000 1.403 184 I HN 0.913 nan 8.210 nan 0.000 0.484 185 G N 4.514 113.375 108.800 0.102 0.000 2.911 185 G HA2 0.103 4.063 3.960 -0.000 0.000 0.686 185 G HA3 0.103 4.063 3.960 -0.000 0.000 0.686 185 G C -0.381 174.566 174.900 0.079 0.000 1.136 185 G CA -0.334 44.802 45.100 0.059 0.000 0.764 185 G HN 0.932 nan 8.290 nan 0.000 0.626 186 A N 1.390 124.222 122.820 0.019 0.000 2.793 186 A HA 0.787 5.107 4.320 -0.000 0.000 0.301 186 A C 1.298 178.901 177.584 0.031 0.000 1.172 186 A CA 1.101 53.174 52.037 0.061 0.000 0.973 186 A CB -0.184 18.818 19.000 0.003 0.000 1.164 186 A HN 2.199 nan 8.150 nan 0.000 0.542 187 G N -1.160 107.675 108.800 0.058 0.000 2.621 187 G HA2 0.366 4.326 3.960 -0.000 0.000 0.271 187 G HA3 0.366 4.326 3.960 -0.000 0.000 0.271 187 G C 1.102 176.093 174.900 0.151 0.000 1.236 187 G CA 0.167 45.317 45.100 0.083 0.000 0.958 187 G HN 0.184 nan 8.290 nan 0.000 0.512 188 V N 0.427 120.442 119.914 0.169 0.000 2.282 188 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 188 V C 2.831 179.041 176.094 0.195 0.000 1.057 188 V CA 1.868 64.288 62.300 0.199 0.000 1.032 188 V CB -0.769 31.157 31.823 0.171 0.000 0.645 188 V HN 0.604 nan 8.190 nan 0.000 0.447 189 I N 0.622 121.287 120.570 0.158 0.000 2.179 189 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 189 I C 2.612 178.833 176.117 0.174 0.000 1.088 189 I CA 1.791 63.180 61.300 0.149 0.000 1.357 189 I CB -1.008 37.061 38.000 0.115 0.000 1.051 189 I HN 0.428 nan 8.210 nan 0.000 0.409 190 G N 0.510 109.418 108.800 0.181 0.000 2.418 190 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 190 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 190 G C 1.726 176.816 174.900 0.316 0.000 1.158 190 G CA 0.792 46.022 45.100 0.216 0.000 0.771 190 G HN 0.227 nan 8.290 nan 0.000 0.545 191 V N 0.799 120.910 119.914 0.329 0.000 2.287 191 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 191 V C 2.699 179.073 176.094 0.466 0.000 1.053 191 V CA 2.325 64.884 62.300 0.432 0.000 1.027 191 V CB -0.601 31.426 31.823 0.340 0.000 0.646 191 V HN 0.471 nan 8.190 nan 0.000 0.447 192 E N -0.010 120.389 120.200 0.332 0.000 2.038 192 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 192 E C 2.242 178.960 176.600 0.195 0.000 1.000 192 E CA 1.595 58.152 56.400 0.261 0.000 0.803 192 E CB -0.279 29.548 29.700 0.210 0.000 0.750 192 E HN 0.489 nan 8.360 nan 0.000 0.448 193 L N 0.246 121.582 121.223 0.188 0.000 2.083 193 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 193 L C 2.573 179.550 176.870 0.179 0.000 1.083 193 L CA 1.142 56.082 54.840 0.168 0.000 0.752 193 L CB -0.604 41.575 42.059 0.200 0.000 0.899 193 L HN 0.247 nan 8.230 nan 0.000 0.433 194 G N -1.383 107.507 108.800 0.150 0.000 2.402 194 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 194 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 194 G C 1.802 176.492 174.900 -0.351 0.000 1.162 194 G CA 0.938 45.947 45.100 -0.151 0.000 0.777 194 G HN 0.330 nan 8.290 nan 0.000 0.539 195 S N -0.496 115.170 115.700 -0.057 0.000 2.382 195 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 195 S C 2.515 177.078 174.600 -0.061 0.000 1.027 195 S CA 1.319 59.522 58.200 0.004 0.000 0.991 195 S CB -0.288 63.075 63.200 0.272 0.000 0.823 195 S HN 0.121 nan 8.310 nan 0.000 0.469 196 V N 0.285 120.149 119.914 -0.083 0.000 2.231 196 V HA -0.225 3.894 4.120 -0.000 0.000 0.248 196 V C 1.994 177.879 176.094 -0.347 0.000 1.054 196 V CA 2.232 64.381 62.300 -0.252 0.000 1.015 196 V CB -0.828 30.751 31.823 -0.407 0.000 0.638 196 V HN 0.692 nan 8.190 nan 0.000 0.444 197 W N -0.696 120.533 121.300 -0.119 0.000 2.388 197 W HA -0.148 4.512 4.660 -0.000 0.000 0.294 197 W C 2.663 179.080 176.519 -0.169 0.000 1.212 197 W CA 1.175 58.434 57.345 -0.144 0.000 1.271 197 W CB -0.387 28.982 29.460 -0.151 0.000 1.126 197 W HN 0.182 nan 8.180 nan 0.000 0.535 198 Q N 1.392 121.167 119.800 -0.043 0.000 2.061 198 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 198 Q C 2.005 177.959 176.000 -0.076 0.000 0.984 198 Q CA 1.797 57.523 55.803 -0.128 0.000 0.846 198 Q CB -0.374 28.198 28.738 -0.277 0.000 0.902 198 Q HN 0.326 nan 8.270 nan 0.000 0.421 199 R N -0.210 120.237 120.500 -0.089 0.000 2.120 199 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 199 R C 2.277 178.614 176.300 0.062 0.000 1.123 199 R CA 0.986 57.047 56.100 -0.065 0.000 0.975 199 R CB -0.158 30.116 30.300 -0.043 0.000 0.866 199 R HN 0.280 nan 8.270 nan 0.000 0.446 200 L N -0.902 120.321 121.223 0.001 0.000 2.599 200 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 200 L C 1.165 178.051 176.870 0.026 0.000 1.141 200 L CA 0.538 55.353 54.840 -0.041 0.000 0.877 200 L CB 0.302 42.276 42.059 -0.142 0.000 1.009 200 L HN 0.515 nan 8.230 nan 0.000 0.447 201 G N -0.559 108.272 108.800 0.051 0.000 2.260 201 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.179 201 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.179 201 G C 0.341 175.254 174.900 0.020 0.000 1.002 201 G CA -0.186 44.938 45.100 0.040 0.000 0.677 201 G HN 0.383 nan 8.290 nan 0.000 0.486 202 A N 0.458 123.296 122.820 0.029 0.000 2.371 202 A HA 0.535 4.855 4.320 -0.000 0.000 0.257 202 A C 0.073 177.620 177.584 -0.061 0.000 1.089 202 A CA 0.416 52.443 52.037 -0.017 0.000 0.794 202 A CB 0.506 19.501 19.000 -0.009 0.000 1.029 202 A HN 0.323 nan 8.150 nan 0.000 0.488 203 D N 2.029 122.385 120.400 -0.074 0.000 2.347 203 D HA 0.397 5.037 4.640 -0.000 0.000 0.235 203 D C -0.930 175.296 176.300 -0.123 0.000 1.149 203 D CA 0.128 54.079 54.000 -0.082 0.000 0.850 203 D CB 0.845 41.611 40.800 -0.058 0.000 1.061 203 D HN 0.116 nan 8.370 nan 0.000 0.487 204 V N 3.422 123.227 119.914 -0.182 0.000 2.555 204 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 204 V C 0.251 176.232 176.094 -0.188 0.000 1.038 204 V CA -0.603 61.541 62.300 -0.260 0.000 0.887 204 V CB 2.134 33.632 31.823 -0.543 0.000 0.991 204 V HN 0.567 nan 8.190 nan 0.000 0.434 205 T N 3.342 117.832 114.554 -0.107 0.000 2.928 205 T HA 0.706 5.056 4.350 -0.000 0.000 0.296 205 T C -0.444 174.275 174.700 0.033 0.000 1.000 205 T CA -0.337 61.745 62.100 -0.029 0.000 0.989 205 T CB 1.674 70.524 68.868 -0.029 0.000 1.005 205 T HN 0.960 nan 8.240 nan 0.000 0.442 206 A N 2.912 125.772 122.820 0.065 0.000 2.303 206 A HA 0.767 5.087 4.320 -0.000 0.000 0.320 206 A C -0.358 177.298 177.584 0.120 0.000 1.192 206 A CA -0.623 51.491 52.037 0.129 0.000 0.821 206 A CB 0.710 19.850 19.000 0.233 0.000 1.188 206 A HN 0.687 nan 8.150 nan 0.000 0.492 207 V N 2.329 122.307 119.914 0.106 0.000 2.370 207 V HA 0.548 4.668 4.120 -0.000 0.000 0.279 207 V C -0.147 176.008 176.094 0.100 0.000 1.029 207 V CA -0.349 62.013 62.300 0.104 0.000 0.870 207 V CB 1.047 32.925 31.823 0.092 0.000 0.984 207 V HN 0.963 nan 8.190 nan 0.000 0.451 208 E N 3.436 123.682 120.200 0.076 0.000 2.246 208 E HA 0.414 4.764 4.350 -0.000 0.000 0.266 208 E C 0.016 176.614 176.600 -0.004 0.000 0.880 208 E CA -0.738 55.643 56.400 -0.032 0.000 0.762 208 E CB 1.369 31.009 29.700 -0.101 0.000 1.180 208 E HN 0.463 nan 8.360 nan 0.000 0.416 209 F N 3.830 123.800 119.950 0.034 0.000 2.661 209 F HA 0.334 4.861 4.527 -0.000 0.000 0.298 209 F C -0.093 175.715 175.800 0.014 0.000 1.137 209 F CA -0.140 57.878 58.000 0.030 0.000 1.454 209 F CB -0.311 38.712 39.000 0.038 0.000 1.103 209 F HN 0.245 nan 8.300 nan 0.000 0.577 210 L N 0.507 121.597 121.223 -0.222 0.000 2.439 210 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 210 L C 1.658 178.493 176.870 -0.058 0.000 1.129 210 L CA -0.288 54.499 54.840 -0.089 0.000 0.803 210 L CB 0.927 42.803 42.059 -0.305 0.000 1.161 210 L HN 0.176 nan 8.230 nan 0.000 0.462 211 G N -0.639 108.190 108.800 0.048 0.000 3.262 211 G HA2 0.092 4.052 3.960 -0.000 0.000 0.228 211 G HA3 0.092 4.052 3.960 -0.000 0.000 0.228 211 G C 0.127 175.059 174.900 0.054 0.000 1.197 211 G CA 0.082 45.214 45.100 0.053 0.000 0.819 211 G HN 0.721 nan 8.290 nan 0.000 0.531 212 H N -2.353 116.657 119.070 -0.100 0.000 2.990 212 H HA 0.571 5.127 4.556 -0.000 0.000 0.336 212 H C -1.261 173.961 175.328 -0.177 0.000 1.306 212 H CA -0.829 55.133 56.048 -0.144 0.000 1.118 212 H CB 1.211 30.899 29.762 -0.123 0.000 1.856 212 H HN 0.189 nan 8.280 nan 0.000 0.538 213 V N -1.934 117.803 119.914 -0.296 0.000 2.850 213 V HA 0.747 4.867 4.120 -0.000 0.000 0.315 213 V C 0.976 177.053 176.094 -0.028 0.000 1.064 213 V CA 0.384 62.492 62.300 -0.320 0.000 0.979 213 V CB 0.811 32.260 31.823 -0.624 0.000 1.039 213 V HN 1.526 nan 8.190 nan 0.000 0.452 214 G N 0.944 109.770 108.800 0.043 0.000 2.201 214 G HA2 0.268 4.228 3.960 -0.000 0.000 0.212 214 G HA3 0.268 4.228 3.960 -0.000 0.000 0.212 214 G C 1.635 176.648 174.900 0.189 0.000 0.994 214 G CA 0.426 45.642 45.100 0.194 0.000 0.644 214 G HN 2.946 nan 8.290 nan 0.000 0.508 215 G N -1.301 107.548 108.800 0.081 0.000 2.698 215 G HA2 0.129 4.089 3.960 -0.000 0.000 0.233 215 G HA3 0.129 4.089 3.960 -0.000 0.000 0.233 215 G C 0.696 175.747 174.900 0.252 0.000 1.352 215 G CA 0.482 45.651 45.100 0.115 0.000 0.879 215 G HN 1.804 nan 8.290 nan 0.000 0.567 216 V N 1.733 121.761 119.914 0.189 0.000 2.726 216 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 216 V C 2.179 178.380 176.094 0.178 0.000 1.115 216 V CA 3.007 65.407 62.300 0.167 0.000 1.264 216 V CB 0.506 32.411 31.823 0.137 0.000 0.867 216 V HN 2.956 nan 8.190 nan 0.000 0.498 217 G N 4.784 113.633 108.800 0.082 0.000 2.238 217 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.270 217 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.270 217 G C 0.462 175.243 174.900 -0.198 0.000 0.977 217 G CA 0.612 45.735 45.100 0.038 0.000 0.639 217 G HN 1.084 nan 8.290 nan 0.000 0.544 218 I N 1.254 121.611 120.570 -0.355 0.000 2.754 218 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 218 I C 0.630 176.314 176.117 -0.722 0.000 1.166 218 I CA -0.136 60.571 61.300 -0.989 0.000 1.417 218 I CB 0.503 38.061 38.000 -0.736 0.000 1.382 218 I HN 0.237 nan 8.210 nan 0.000 0.588 219 D N 6.030 125.923 120.400 -0.845 0.000 2.390 219 D HA -0.002 4.638 4.640 -0.000 0.000 0.249 219 D C 1.076 177.101 176.300 -0.458 0.000 1.144 219 D CA -0.260 53.342 54.000 -0.664 0.000 0.880 219 D CB 0.959 41.203 40.800 -0.928 0.000 1.182 219 D HN 0.423 nan 8.370 nan 0.000 0.451 220 M N 2.517 121.898 119.600 -0.364 0.000 2.106 220 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 220 M C 1.793 177.979 176.300 -0.189 0.000 1.068 220 M CA 1.612 56.748 55.300 -0.273 0.000 1.100 220 M CB -1.006 31.464 32.600 -0.218 0.000 1.351 220 M HN 0.727 nan 8.290 nan 0.000 0.404 221 E N 0.098 120.189 120.200 -0.181 0.000 2.077 221 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 221 E C 1.944 178.484 176.600 -0.099 0.000 0.989 221 E CA 0.964 57.294 56.400 -0.117 0.000 0.800 221 E CB 0.161 29.803 29.700 -0.097 0.000 0.746 221 E HN 0.340 nan 8.360 nan 0.000 0.452 222 I N 0.826 121.306 120.570 -0.151 0.000 2.315 222 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 222 I C 2.625 178.713 176.117 -0.050 0.000 1.117 222 I CA 0.990 62.228 61.300 -0.104 0.000 1.404 222 I CB -1.263 36.633 38.000 -0.174 0.000 1.071 222 I HN 0.176 nan 8.210 nan 0.000 0.419 223 S N 0.859 116.500 115.700 -0.098 0.000 2.368 223 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 223 S C 2.020 176.635 174.600 0.025 0.000 1.030 223 S CA 1.259 59.459 58.200 0.000 0.000 0.999 223 S CB 0.028 63.203 63.200 -0.041 0.000 0.844 223 S HN 0.280 nan 8.310 nan 0.000 0.459 224 K N 1.557 121.943 120.400 -0.023 0.000 2.057 224 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 224 K C 1.865 178.462 176.600 -0.005 0.000 1.050 224 K CA 1.057 57.325 56.287 -0.032 0.000 0.935 224 K CB -0.929 31.551 32.500 -0.034 0.000 0.715 224 K HN 0.399 nan 8.250 nan 0.000 0.439 225 N N 0.772 119.488 118.700 0.027 0.000 2.223 225 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 225 N C 1.608 177.189 175.510 0.119 0.000 1.016 225 N CA 0.657 53.741 53.050 0.057 0.000 0.863 225 N CB -0.341 38.180 38.487 0.057 0.000 0.983 225 N HN 0.103 nan 8.380 nan 0.000 0.429 226 F N 2.065 121.983 119.950 -0.052 0.000 2.113 226 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 226 F C 2.504 178.260 175.800 -0.074 0.000 1.103 226 F CA 1.289 59.261 58.000 -0.046 0.000 1.248 226 F CB -0.647 38.320 39.000 -0.056 0.000 0.999 226 F HN 0.032 nan 8.300 nan 0.000 0.475 227 Q N 0.368 120.033 119.800 -0.224 0.000 2.096 227 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 227 Q C 2.541 178.439 176.000 -0.170 0.000 0.982 227 Q CA 2.013 57.566 55.803 -0.417 0.000 0.850 227 Q CB -0.322 28.149 28.738 -0.444 0.000 0.901 227 Q HN 0.493 nan 8.270 nan 0.000 0.422 228 R N 0.131 120.588 120.500 -0.072 0.000 2.081 228 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 228 R C 2.129 178.440 176.300 0.018 0.000 1.131 228 R CA 1.619 57.715 56.100 -0.006 0.000 0.960 228 R CB -0.296 30.010 30.300 0.011 0.000 0.856 228 R HN 0.345 nan 8.270 nan 0.000 0.436 229 I N 0.793 121.375 120.570 0.020 0.000 2.252 229 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 229 I C 2.214 178.355 176.117 0.041 0.000 1.102 229 I CA 1.033 62.365 61.300 0.054 0.000 1.385 229 I CB -0.209 37.851 38.000 0.101 0.000 1.064 229 I HN 0.234 nan 8.210 nan 0.000 0.414 230 L N 0.051 121.248 121.223 -0.044 0.000 2.131 230 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 230 L C 2.533 179.468 176.870 0.108 0.000 1.092 230 L CA 1.435 56.269 54.840 -0.010 0.000 0.759 230 L CB -0.456 41.484 42.059 -0.198 0.000 0.903 230 L HN 0.351 nan 8.230 nan 0.000 0.435 231 Q N -0.536 119.326 119.800 0.104 0.000 2.187 231 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 231 Q C 2.074 178.126 176.000 0.087 0.000 0.957 231 Q CA 0.899 56.774 55.803 0.119 0.000 0.857 231 Q CB 0.162 28.972 28.738 0.119 0.000 0.929 231 Q HN 0.145 nan 8.270 nan 0.000 0.453 232 K N 0.733 121.178 120.400 0.075 0.000 2.209 232 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 232 K C 1.730 178.375 176.600 0.075 0.000 1.048 232 K CA 1.200 57.529 56.287 0.070 0.000 0.940 232 K CB 0.074 32.617 32.500 0.071 0.000 0.729 232 K HN 0.182 nan 8.250 nan 0.000 0.451 233 Q N -1.869 117.982 119.800 0.085 0.000 2.297 233 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 233 Q C 0.839 176.865 176.000 0.043 0.000 0.962 233 Q CA 1.043 56.887 55.803 0.070 0.000 0.879 233 Q CB 0.433 29.221 28.738 0.083 0.000 0.947 233 Q HN 0.504 nan 8.270 nan 0.000 0.462 234 G N -0.465 108.375 108.800 0.068 0.000 2.260 234 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.179 234 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.179 234 G C -0.365 174.577 174.900 0.070 0.000 1.002 234 G CA -0.532 44.595 45.100 0.044 0.000 0.677 234 G HN 0.246 nan 8.290 nan 0.000 0.486 235 F N 3.522 123.411 119.950 -0.102 0.000 2.472 235 F HA 0.622 5.149 4.527 -0.000 0.000 0.364 235 F C 0.652 176.244 175.800 -0.348 0.000 1.090 235 F CA -0.871 56.994 58.000 -0.225 0.000 1.188 235 F CB 0.558 39.440 39.000 -0.198 0.000 1.105 235 F HN -0.003 nan 8.300 nan 0.000 0.536 236 K N 5.774 126.203 120.400 0.049 0.000 2.110 236 K HA 0.516 4.836 4.320 -0.000 0.000 0.263 236 K C -1.403 174.889 176.600 -0.513 0.000 0.975 236 K CA -0.507 55.687 56.287 -0.155 0.000 0.895 236 K CB 1.442 33.918 32.500 -0.040 0.000 1.060 236 K HN 0.367 nan 8.250 nan 0.000 0.448 237 F N 0.994 120.955 119.950 0.019 0.000 2.551 237 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 237 F C -0.002 175.796 175.800 -0.004 0.000 1.089 237 F CA -0.839 57.143 58.000 -0.030 0.000 0.915 237 F CB 1.945 40.869 39.000 -0.126 0.000 1.186 237 F HN 0.186 nan 8.300 nan 0.000 0.456 238 K N 3.947 124.453 120.400 0.177 0.000 2.592 238 K HA 0.508 4.828 4.320 -0.000 0.000 0.212 238 K C -1.110 175.558 176.600 0.113 0.000 1.013 238 K CA -0.157 56.199 56.287 0.116 0.000 1.034 238 K CB 0.629 33.178 32.500 0.082 0.000 1.292 238 K HN 0.544 nan 8.250 nan 0.000 0.521 239 L N 1.688 122.968 121.223 0.095 0.000 2.454 239 L HA 0.291 4.631 4.340 -0.000 0.000 0.256 239 L C 0.645 177.559 176.870 0.074 0.000 1.136 239 L CA -0.797 54.077 54.840 0.057 0.000 0.804 239 L CB 0.462 42.530 42.059 0.015 0.000 1.181 239 L HN 0.711 nan 8.230 nan 0.000 0.469 240 N N -0.494 118.258 118.700 0.087 0.000 2.693 240 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 240 N C -0.530 175.058 175.510 0.130 0.000 1.119 240 N CA 1.029 54.151 53.050 0.120 0.000 0.717 240 N CB -1.417 37.121 38.487 0.085 0.000 1.071 240 N HN 0.703 nan 8.380 nan 0.000 0.555 241 T N 0.677 115.321 114.554 0.149 0.000 2.841 241 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 241 T C 0.250 175.068 174.700 0.197 0.000 0.991 241 T CA -0.928 61.256 62.100 0.140 0.000 0.966 241 T CB 2.266 71.197 68.868 0.105 0.000 0.962 241 T HN 0.210 nan 8.240 nan 0.000 0.438 242 K N 2.001 122.510 120.400 0.182 0.000 2.235 242 K HA 0.676 4.996 4.320 -0.000 0.000 0.266 242 K C -0.612 176.099 176.600 0.185 0.000 0.980 242 K CA -0.807 55.614 56.287 0.222 0.000 0.849 242 K CB 1.188 33.771 32.500 0.138 0.000 1.098 242 K HN 0.239 nan 8.250 nan 0.000 0.445 243 V N 3.435 123.485 119.914 0.227 0.000 2.637 243 V HA 0.000 4.120 4.120 -0.000 0.000 0.296 243 V C 1.263 177.524 176.094 0.278 0.000 1.046 243 V CA 0.472 62.880 62.300 0.181 0.000 1.066 243 V CB 1.105 33.008 31.823 0.132 0.000 0.968 243 V HN 1.127 nan 8.190 nan 0.000 0.483 244 T N 0.273 114.944 114.554 0.195 0.000 2.975 244 T HA 0.529 4.879 4.350 -0.000 0.000 0.257 244 T C 0.494 175.332 174.700 0.230 0.000 1.003 244 T CA 0.397 62.648 62.100 0.252 0.000 0.932 244 T CB 0.612 69.558 68.868 0.131 0.000 1.087 244 T HN 1.207 nan 8.240 nan 0.000 0.512 245 G N 0.014 108.844 108.800 0.050 0.000 2.328 245 G HA2 0.634 4.594 3.960 -0.000 0.000 0.295 245 G HA3 0.634 4.594 3.960 -0.000 0.000 0.295 245 G C -2.033 172.798 174.900 -0.115 0.000 1.413 245 G CA -0.300 44.780 45.100 -0.034 0.000 0.817 245 G HN 0.835 nan 8.290 nan 0.000 0.546 246 A N -0.685 122.068 122.820 -0.112 0.000 2.574 246 A HA 0.953 5.273 4.320 -0.000 0.000 0.297 246 A C -0.610 176.935 177.584 -0.064 0.000 1.062 246 A CA -0.254 51.721 52.037 -0.103 0.000 0.686 246 A CB 1.870 20.776 19.000 -0.156 0.000 1.285 246 A HN 1.437 nan 8.150 nan 0.000 0.403 247 T N 1.572 116.096 114.554 -0.051 0.000 2.952 247 T HA 0.404 4.754 4.350 -0.000 0.000 0.305 247 T C -0.735 173.943 174.700 -0.037 0.000 1.064 247 T CA -0.622 61.457 62.100 -0.035 0.000 1.008 247 T CB 1.498 70.353 68.868 -0.023 0.000 1.078 247 T HN 0.584 nan 8.240 nan 0.000 0.459 248 K N 2.455 122.835 120.400 -0.033 0.000 2.297 248 K HA 0.338 4.658 4.320 -0.000 0.000 0.286 248 K C 0.056 176.639 176.600 -0.028 0.000 1.053 248 K CA -0.412 55.854 56.287 -0.034 0.000 0.940 248 K CB 0.908 33.388 32.500 -0.032 0.000 1.019 248 K HN 0.382 nan 8.250 nan 0.000 0.475 249 K N 0.886 121.268 120.400 -0.029 0.000 2.098 249 K HA 0.046 4.366 4.320 -0.000 0.000 0.261 249 K C 1.274 177.860 176.600 -0.023 0.000 0.987 249 K CA -0.303 55.970 56.287 -0.024 0.000 0.916 249 K CB 1.451 33.936 32.500 -0.025 0.000 1.039 249 K HN 0.541 nan 8.250 nan 0.000 0.455 250 S N 1.948 117.636 115.700 -0.019 0.000 2.369 250 S HA -0.226 4.243 4.470 -0.000 0.000 0.225 250 S C 1.465 176.053 174.600 -0.021 0.000 1.043 250 S CA 2.406 60.596 58.200 -0.018 0.000 1.074 250 S CB -0.516 62.675 63.200 -0.015 0.000 0.962 250 S HN 0.821 nan 8.310 nan 0.000 0.433 251 D N 0.203 120.590 120.400 -0.021 0.000 2.393 251 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 251 D C 1.509 177.792 176.300 -0.028 0.000 0.974 251 D CA 1.325 55.312 54.000 -0.023 0.000 0.931 251 D CB -1.233 39.553 40.800 -0.023 0.000 0.889 251 D HN 0.849 nan 8.370 nan 0.000 0.512 252 G N -0.458 108.324 108.800 -0.031 0.000 2.213 252 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 252 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 252 G C 0.366 175.239 174.900 -0.044 0.000 0.991 252 G CA 0.196 45.274 45.100 -0.037 0.000 0.629 252 G HN 0.504 nan 8.290 nan 0.000 0.517 253 K N -0.069 120.306 120.400 -0.042 0.000 2.118 253 K HA 0.687 5.007 4.320 -0.000 0.000 0.240 253 K C 0.100 176.671 176.600 -0.048 0.000 1.035 253 K CA -0.196 56.062 56.287 -0.047 0.000 0.899 253 K CB 0.941 33.416 32.500 -0.043 0.000 1.085 253 K HN 0.245 nan 8.250 nan 0.000 0.498 254 I N 1.237 121.775 120.570 -0.053 0.000 2.465 254 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 254 I C -0.916 175.171 176.117 -0.050 0.000 1.014 254 I CA -0.836 60.431 61.300 -0.055 0.000 1.093 254 I CB 1.937 39.897 38.000 -0.068 0.000 1.267 254 I HN 0.366 nan 8.210 nan 0.000 0.431 255 D N 5.825 126.199 120.400 -0.044 0.000 2.317 255 D HA 0.317 4.957 4.640 -0.000 0.000 0.234 255 D C -0.546 175.728 176.300 -0.043 0.000 1.112 255 D CA -0.037 53.941 54.000 -0.037 0.000 0.840 255 D CB 2.006 42.790 40.800 -0.027 0.000 1.078 255 D HN 0.030 nan 8.370 nan 0.000 0.486 256 V N 2.416 122.305 119.914 -0.042 0.000 2.328 256 V HA 0.232 4.352 4.120 -0.000 0.000 0.278 256 V C 0.411 176.491 176.094 -0.024 0.000 1.021 256 V CA -0.765 61.505 62.300 -0.049 0.000 0.838 256 V CB 1.280 33.071 31.823 -0.054 0.000 0.999 256 V HN 0.401 nan 8.190 nan 0.000 0.447 257 S N 6.736 122.425 115.700 -0.018 0.000 2.481 257 S HA 0.611 5.081 4.470 -0.000 0.000 0.276 257 S C -0.005 174.611 174.600 0.026 0.000 1.247 257 S CA -0.235 57.969 58.200 0.007 0.000 1.053 257 S CB 0.113 63.322 63.200 0.016 0.000 0.925 257 S HN 0.703 nan 8.310 nan 0.000 0.491 258 I N 0.354 120.944 120.570 0.033 0.000 3.239 258 I HA 0.907 5.077 4.170 -0.000 0.000 0.314 258 I C -0.657 175.490 176.117 0.050 0.000 1.126 258 I CA -1.129 60.202 61.300 0.052 0.000 0.973 258 I CB 2.344 40.374 38.000 0.050 0.000 1.252 258 I HN 0.673 nan 8.210 nan 0.000 0.463 259 E N 1.634 121.869 120.200 0.059 0.000 2.421 259 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 259 E C -1.553 175.081 176.600 0.057 0.000 1.141 259 E CA -1.205 55.224 56.400 0.049 0.000 0.880 259 E CB 1.075 30.798 29.700 0.039 0.000 1.381 259 E HN 0.954 nan 8.360 nan 0.000 0.436 260 A N 0.605 123.453 122.820 0.047 0.000 2.531 260 A HA 0.461 4.781 4.320 -0.000 0.000 0.236 260 A C 1.320 178.934 177.584 0.050 0.000 1.062 260 A CA 0.604 52.672 52.037 0.052 0.000 0.760 260 A CB 0.290 19.314 19.000 0.039 0.000 0.995 260 A HN 0.926 nan 8.150 nan 0.000 0.501 261 A N 2.010 124.874 122.820 0.072 0.000 1.917 261 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 261 A C 2.299 179.877 177.584 -0.010 0.000 1.182 261 A CA 2.509 54.580 52.037 0.056 0.000 0.633 261 A CB -1.062 18.021 19.000 0.138 0.000 0.819 261 A HN 1.797 nan 8.150 nan 0.000 0.448 262 S N -1.494 114.212 115.700 0.010 0.000 2.607 262 S HA 0.413 4.883 4.470 -0.000 0.000 0.224 262 S C 0.962 175.557 174.600 -0.008 0.000 0.969 262 S CA 0.743 58.941 58.200 -0.005 0.000 0.927 262 S CB -0.927 62.279 63.200 0.010 0.000 0.772 262 S HN 2.133 nan 8.310 nan 0.000 0.533 263 G N -0.757 108.042 108.800 -0.002 0.000 2.697 263 G HA2 0.470 4.430 3.960 -0.000 0.000 0.686 263 G HA3 0.470 4.430 3.960 -0.000 0.000 0.686 263 G C 0.104 175.010 174.900 0.010 0.000 1.179 263 G CA -0.579 44.521 45.100 0.000 0.000 0.765 263 G HN 1.921 nan 8.290 nan 0.000 0.649 264 G N 0.682 109.489 108.800 0.012 0.000 2.710 264 G HA2 0.416 4.376 3.960 -0.000 0.000 0.668 264 G HA3 0.416 4.376 3.960 -0.000 0.000 0.668 264 G C 0.385 175.297 174.900 0.020 0.000 1.320 264 G CA 0.826 45.934 45.100 0.014 0.000 0.860 264 G HN 2.438 nan 8.290 nan 0.000 0.538 265 K N -1.843 118.568 120.400 0.019 0.000 3.244 265 K HA 0.041 4.361 4.320 -0.000 0.000 0.270 265 K C 0.567 177.181 176.600 0.023 0.000 1.016 265 K CA 1.235 57.535 56.287 0.021 0.000 0.754 265 K CB -1.532 30.983 32.500 0.024 0.000 1.326 265 K HN 2.348 nan 8.250 nan 0.000 0.465 266 A N 2.255 125.088 122.820 0.021 0.000 2.454 266 A HA 0.290 4.610 4.320 -0.000 0.000 0.260 266 A C 0.022 177.618 177.584 0.019 0.000 1.106 266 A CA 0.289 52.339 52.037 0.022 0.000 0.780 266 A CB 0.278 19.290 19.000 0.019 0.000 1.044 266 A HN 0.542 nan 8.150 nan 0.000 0.498 267 E N 0.760 120.972 120.200 0.021 0.000 2.423 267 E HA 0.683 5.033 4.350 -0.000 0.000 0.269 267 E C -1.400 175.208 176.600 0.014 0.000 0.948 267 E CA -0.936 55.474 56.400 0.017 0.000 0.802 267 E CB 2.248 31.960 29.700 0.019 0.000 1.339 267 E HN 0.389 nan 8.360 nan 0.000 0.445 268 V N 1.571 121.489 119.914 0.008 0.000 2.876 268 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 268 V C -0.628 175.465 176.094 -0.002 0.000 1.085 268 V CA -0.759 61.542 62.300 0.001 0.000 0.945 268 V CB 1.721 33.542 31.823 -0.002 0.000 1.017 268 V HN 0.552 nan 8.190 nan 0.000 0.428 269 I N -0.076 120.489 120.570 -0.009 0.000 2.722 269 I HA 0.772 4.942 4.170 -0.000 0.000 0.295 269 I C -0.575 175.528 176.117 -0.024 0.000 1.161 269 I CA -0.413 60.879 61.300 -0.013 0.000 1.032 269 I CB 2.518 40.512 38.000 -0.010 0.000 1.244 269 I HN 0.455 nan 8.210 nan 0.000 0.421 270 T N 3.886 118.423 114.554 -0.028 0.000 2.918 270 T HA 0.727 5.077 4.350 -0.000 0.000 0.286 270 T C -0.395 174.278 174.700 -0.045 0.000 1.026 270 T CA -0.456 61.623 62.100 -0.036 0.000 1.031 270 T CB 1.581 70.431 68.868 -0.031 0.000 1.046 270 T HN 0.963 nan 8.240 nan 0.000 0.479 271 C N 0.452 119.719 119.300 -0.055 0.000 3.311 271 C HA 0.582 5.042 4.460 -0.000 0.000 0.325 271 C C 0.627 175.570 174.990 -0.078 0.000 1.352 271 C CA -0.824 58.153 59.018 -0.069 0.000 1.308 271 C CB 1.028 28.722 27.740 -0.077 0.000 1.619 271 C HN 0.806 nan 8.230 nan 0.000 0.469 272 D N 0.235 120.579 120.400 -0.093 0.000 2.213 272 D HA 0.109 4.749 4.640 -0.000 0.000 0.205 272 D C 0.337 176.563 176.300 -0.124 0.000 0.961 272 D CA 1.449 55.388 54.000 -0.103 0.000 0.853 272 D CB 0.528 41.261 40.800 -0.111 0.000 0.967 272 D HN 0.454 nan 8.370 nan 0.000 0.496 273 V N 1.567 121.395 119.914 -0.144 0.000 2.638 273 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 273 V C -0.872 175.140 176.094 -0.136 0.000 1.052 273 V CA -0.924 61.279 62.300 -0.162 0.000 0.885 273 V CB 2.787 34.463 31.823 -0.245 0.000 0.999 273 V HN -0.069 nan 8.190 nan 0.000 0.424 274 L N 5.906 127.059 121.223 -0.117 0.000 2.287 274 L HA 0.689 5.029 4.340 -0.000 0.000 0.287 274 L C -0.895 175.924 176.870 -0.085 0.000 1.022 274 L CA -0.353 54.427 54.840 -0.099 0.000 0.814 274 L CB 1.397 43.395 42.059 -0.102 0.000 1.217 274 L HN 0.638 nan 8.230 nan 0.000 0.420 275 L N 7.118 128.304 121.223 -0.062 0.000 2.295 275 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 275 L C -0.970 175.902 176.870 0.004 0.000 1.018 275 L CA -0.313 54.511 54.840 -0.026 0.000 0.841 275 L CB 1.289 43.344 42.059 -0.007 0.000 1.218 275 L HN 0.365 nan 8.230 nan 0.000 0.424 276 V N 5.097 125.016 119.914 0.008 0.000 2.387 276 V HA 0.125 4.245 4.120 -0.000 0.000 0.260 276 V C 0.547 176.692 176.094 0.085 0.000 1.054 276 V CA -0.129 62.198 62.300 0.044 0.000 0.967 276 V CB 0.479 32.332 31.823 0.050 0.000 1.036 276 V HN 0.934 nan 8.190 nan 0.000 0.481 277 C N 6.892 126.255 119.300 0.106 0.000 3.290 277 C HA 0.402 4.862 4.460 -0.000 0.000 0.206 277 C C 1.393 176.455 174.990 0.120 0.000 1.639 277 C CA -0.541 58.542 59.018 0.109 0.000 1.408 277 C CB -1.016 26.789 27.740 0.108 0.000 2.197 277 C HN 0.898 nan 8.230 nan 0.000 0.508 278 I N 0.014 120.670 120.570 0.143 0.000 3.806 278 I HA 0.522 4.692 4.170 -0.000 0.000 0.321 278 I C 0.827 177.008 176.117 0.106 0.000 1.315 278 I CA 0.606 61.991 61.300 0.141 0.000 1.148 278 I CB -0.563 37.556 38.000 0.197 0.000 1.028 278 I HN 0.469 nan 8.210 nan 0.000 0.415 279 G N 1.370 110.226 108.800 0.094 0.000 2.384 279 G HA2 0.038 3.998 3.960 -0.000 0.000 0.668 279 G HA3 0.038 3.998 3.960 -0.000 0.000 0.668 279 G C -1.069 173.877 174.900 0.076 0.000 1.280 279 G CA -1.071 44.077 45.100 0.080 0.000 0.992 279 G HN 0.400 nan 8.290 nan 0.000 0.512 280 R N -0.487 120.054 120.500 0.068 0.000 2.771 280 R HA 0.740 5.080 4.340 -0.000 0.000 0.274 280 R C 0.057 176.397 176.300 0.066 0.000 0.987 280 R CA -0.994 55.145 56.100 0.066 0.000 0.908 280 R CB 2.344 32.677 30.300 0.056 0.000 1.213 280 R HN 0.908 nan 8.270 nan 0.000 0.468 281 R N 0.614 121.161 120.500 0.079 0.000 2.807 281 R HA 0.560 4.900 4.340 -0.000 0.000 0.276 281 R C -2.804 173.558 176.300 0.104 0.000 0.979 281 R CA -2.233 53.915 56.100 0.080 0.000 0.928 281 R CB 1.707 32.054 30.300 0.078 0.000 1.191 281 R HN 0.281 nan 8.270 nan 0.000 0.471 282 P HA -0.028 nan 4.420 nan 0.000 0.267 282 P C -1.201 176.191 177.300 0.153 0.000 1.205 282 P CA 0.085 63.248 63.100 0.106 0.000 0.765 282 P CB 0.345 32.083 31.700 0.064 0.000 0.828 283 F N 4.292 124.257 119.950 0.025 0.000 2.391 283 F HA 0.337 4.864 4.527 -0.000 0.000 0.359 283 F C 0.703 176.523 175.800 0.034 0.000 1.122 283 F CA 0.120 58.140 58.000 0.032 0.000 1.120 283 F CB 1.052 40.068 39.000 0.027 0.000 1.142 283 F HN 0.312 nan 8.300 nan 0.000 0.483 284 T N 1.197 115.438 114.554 -0.521 0.000 3.262 284 T HA 0.236 4.586 4.350 -0.000 0.000 0.300 284 T C 0.215 174.657 174.700 -0.429 0.000 0.959 284 T CA -0.551 61.339 62.100 -0.350 0.000 0.936 284 T CB -0.321 68.467 68.868 -0.133 0.000 1.169 284 T HN 0.421 nan 8.240 nan 0.000 0.532 285 K N 2.548 122.462 120.400 -0.810 0.000 2.511 285 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 285 K C 0.151 176.708 176.600 -0.072 0.000 1.008 285 K CA 0.560 56.612 56.287 -0.391 0.000 1.050 285 K CB -0.063 32.225 32.500 -0.354 0.000 0.889 285 K HN 0.462 nan 8.250 nan 0.000 0.484 286 N N 1.065 119.742 118.700 -0.038 0.000 2.693 286 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 286 N C 0.318 175.893 175.510 0.108 0.000 1.119 286 N CA 0.149 53.208 53.050 0.013 0.000 0.717 286 N CB -0.690 37.752 38.487 -0.076 0.000 1.071 286 N HN 0.396 nan 8.380 nan 0.000 0.555 287 L N -0.523 120.745 121.223 0.074 0.000 2.313 287 L HA 0.177 4.517 4.340 -0.000 0.000 0.214 287 L C 1.714 178.616 176.870 0.055 0.000 1.119 287 L CA 2.140 57.032 54.840 0.086 0.000 0.809 287 L CB -0.449 41.632 42.059 0.037 0.000 0.933 287 L HN 0.497 nan 8.230 nan 0.000 0.449 288 G N -1.952 106.864 108.800 0.026 0.000 2.138 288 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.193 288 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.193 288 G C 0.969 175.872 174.900 0.005 0.000 0.998 288 G CA 0.342 45.451 45.100 0.015 0.000 0.668 288 G HN 0.326 nan 8.290 nan 0.000 0.516 289 L N -0.054 121.168 121.223 -0.001 0.000 2.083 289 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 289 L C 2.550 179.415 176.870 -0.009 0.000 1.083 289 L CA 2.056 56.893 54.840 -0.006 0.000 0.752 289 L CB -0.328 41.724 42.059 -0.011 0.000 0.899 289 L HN 0.509 nan 8.230 nan 0.000 0.433 290 E N 0.635 120.828 120.200 -0.012 0.000 2.077 290 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 290 E C 1.951 178.546 176.600 -0.009 0.000 0.989 290 E CA 1.326 57.719 56.400 -0.012 0.000 0.800 290 E CB 0.178 29.869 29.700 -0.014 0.000 0.746 290 E HN 0.438 nan 8.360 nan 0.000 0.452 291 E N 0.552 120.748 120.200 -0.007 0.000 2.077 291 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 291 E C 2.057 178.654 176.600 -0.005 0.000 0.989 291 E CA 1.078 57.475 56.400 -0.005 0.000 0.800 291 E CB -0.124 29.574 29.700 -0.003 0.000 0.746 291 E HN 0.319 nan 8.360 nan 0.000 0.452 292 L N -1.126 120.094 121.223 -0.005 0.000 2.291 292 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 292 L C 1.427 178.291 176.870 -0.010 0.000 1.120 292 L CA 0.693 55.529 54.840 -0.007 0.000 0.799 292 L CB -0.253 41.803 42.059 -0.006 0.000 0.925 292 L HN 0.414 nan 8.230 nan 0.000 0.446 293 G N 0.458 109.252 108.800 -0.010 0.000 2.130 293 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 293 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 293 G C 0.148 175.040 174.900 -0.014 0.000 0.999 293 G CA -0.424 44.669 45.100 -0.012 0.000 0.686 293 G HN 0.251 nan 8.290 nan 0.000 0.515 294 I N 1.930 122.492 120.570 -0.013 0.000 2.269 294 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 294 I C 0.637 176.747 176.117 -0.011 0.000 1.106 294 I CA -0.329 60.964 61.300 -0.013 0.000 1.248 294 I CB 0.406 38.400 38.000 -0.011 0.000 1.444 294 I HN 0.175 nan 8.210 nan 0.000 0.497 295 E N 6.175 126.369 120.200 -0.011 0.000 2.366 295 E HA 0.377 4.727 4.350 -0.000 0.000 0.266 295 E C -0.505 176.090 176.600 -0.008 0.000 1.051 295 E CA -0.495 55.899 56.400 -0.010 0.000 0.884 295 E CB 1.443 31.137 29.700 -0.010 0.000 1.006 295 E HN 0.473 nan 8.360 nan 0.000 0.417 296 L N 2.053 123.271 121.223 -0.008 0.000 2.439 296 L HA 0.203 4.543 4.340 -0.000 0.000 0.259 296 L C 0.523 177.392 176.870 -0.002 0.000 1.129 296 L CA -0.871 53.966 54.840 -0.004 0.000 0.803 296 L CB 0.452 42.506 42.059 -0.008 0.000 1.161 296 L HN 0.629 nan 8.230 nan 0.000 0.462 297 D N 0.098 120.499 120.400 0.002 0.000 2.451 297 D HA 0.206 4.846 4.640 -0.000 0.000 0.259 297 D C -2.074 174.228 176.300 0.003 0.000 1.201 297 D CA -1.999 52.002 54.000 0.002 0.000 1.028 297 D CB 0.034 40.837 40.800 0.005 0.000 1.095 297 D HN 0.132 nan 8.370 nan 0.000 0.539 298 P HA -0.091 nan 4.420 nan 0.000 0.218 298 P C 0.971 178.275 177.300 0.007 0.000 1.146 298 P CA 1.308 64.410 63.100 0.004 0.000 0.813 298 P CB 0.143 31.846 31.700 0.005 0.000 0.778 299 R N -2.098 118.408 120.500 0.010 0.000 2.317 299 R HA 0.252 4.592 4.340 -0.000 0.000 0.208 299 R C 1.067 177.377 176.300 0.017 0.000 0.914 299 R CA 0.644 56.753 56.100 0.015 0.000 1.060 299 R CB -0.199 30.112 30.300 0.017 0.000 1.015 299 R HN 0.168 nan 8.270 nan 0.000 0.498 300 G N 1.541 110.348 108.800 0.011 0.000 2.141 300 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 300 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 300 G C -0.068 174.838 174.900 0.011 0.000 0.982 300 G CA -0.183 44.922 45.100 0.008 0.000 0.662 300 G HN 0.261 nan 8.290 nan 0.000 0.527 301 R N -0.471 120.038 120.500 0.015 0.000 2.500 301 R HA 0.656 4.996 4.340 -0.000 0.000 0.277 301 R C 0.604 176.916 176.300 0.020 0.000 1.026 301 R CA -0.780 55.333 56.100 0.022 0.000 1.058 301 R CB 1.062 31.376 30.300 0.022 0.000 1.078 301 R HN 0.255 nan 8.270 nan 0.000 0.509 302 I N 3.480 124.068 120.570 0.031 0.000 2.379 302 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 302 I C -1.985 174.154 176.117 0.036 0.000 1.063 302 I CA -2.076 59.242 61.300 0.031 0.000 1.351 302 I CB 0.845 38.870 38.000 0.043 0.000 1.410 302 I HN 0.206 nan 8.210 nan 0.000 0.505 303 P HA 0.101 nan 4.420 nan 0.000 0.271 303 P C -0.675 176.630 177.300 0.009 0.000 1.226 303 P CA -0.064 63.042 63.100 0.011 0.000 0.765 303 P CB 0.756 32.455 31.700 -0.002 0.000 0.835 304 V N 0.554 120.472 119.914 0.007 0.000 3.102 304 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 304 V C -0.129 175.912 176.094 -0.089 0.000 1.135 304 V CA -1.079 61.212 62.300 -0.015 0.000 1.022 304 V CB 2.136 34.002 31.823 0.071 0.000 1.056 304 V HN 0.495 nan 8.190 nan 0.000 0.436 305 N N 0.313 118.941 118.700 -0.120 0.000 2.514 305 N HA 0.250 4.990 4.740 -0.000 0.000 0.299 305 N C 1.109 176.466 175.510 -0.256 0.000 1.292 305 N CA 0.278 53.241 53.050 -0.144 0.000 0.963 305 N CB -0.270 38.154 38.487 -0.104 0.000 1.124 305 N HN 0.946 nan 8.380 nan 0.000 0.580 306 T N -3.937 110.490 114.554 -0.212 0.000 3.098 306 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 306 T C 1.026 175.551 174.700 -0.291 0.000 1.145 306 T CA 0.732 62.664 62.100 -0.280 0.000 1.092 306 T CB -0.121 68.645 68.868 -0.170 0.000 0.908 306 T HN 0.353 nan 8.240 nan 0.000 0.526 307 R N -0.631 119.774 120.500 -0.158 0.000 2.432 307 R HA 0.503 4.843 4.340 -0.000 0.000 0.260 307 R C -0.322 176.163 176.300 0.307 0.000 0.935 307 R CA -0.745 55.398 56.100 0.072 0.000 1.080 307 R CB -0.714 29.662 30.300 0.128 0.000 1.155 307 R HN 0.359 nan 8.270 nan 0.000 0.531 308 F N -0.501 119.528 119.950 0.131 0.000 2.965 308 F HA -0.286 4.241 4.527 -0.000 0.000 0.287 308 F C -0.334 175.550 175.800 0.139 0.000 0.790 308 F CA 0.547 58.644 58.000 0.162 0.000 1.279 308 F CB -1.821 37.295 39.000 0.194 0.000 1.409 308 F HN 0.130 nan 8.300 nan 0.000 0.446 309 Q N 0.408 120.212 119.800 0.008 0.000 2.267 309 Q HA 0.472 4.812 4.340 -0.000 0.000 0.255 309 Q C 0.950 176.853 176.000 -0.161 0.000 0.923 309 Q CA 0.110 55.734 55.803 -0.299 0.000 0.925 309 Q CB 1.630 30.142 28.738 -0.377 0.000 1.195 309 Q HN 0.382 nan 8.270 nan 0.000 0.417 310 T N -1.007 113.451 114.554 -0.161 0.000 2.753 310 T HA 0.130 4.480 4.350 -0.000 0.000 0.309 310 T C 1.076 175.716 174.700 -0.100 0.000 1.043 310 T CA -0.463 61.587 62.100 -0.084 0.000 0.964 310 T CB 0.621 69.456 68.868 -0.055 0.000 1.206 310 T HN 0.525 nan 8.240 nan 0.000 0.528 311 K N -0.391 119.969 120.400 -0.066 0.000 2.113 311 K HA 0.010 4.330 4.320 -0.000 0.000 0.208 311 K C 0.530 177.087 176.600 -0.072 0.000 1.047 311 K CA 1.166 57.417 56.287 -0.060 0.000 0.928 311 K CB -0.431 32.045 32.500 -0.040 0.000 0.716 311 K HN 0.545 nan 8.250 nan 0.000 0.446 312 I N 2.941 123.463 120.570 -0.081 0.000 2.287 312 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 312 I C -1.552 174.478 176.117 -0.145 0.000 1.069 312 I CA -1.931 59.319 61.300 -0.084 0.000 1.237 312 I CB 1.235 39.199 38.000 -0.059 0.000 1.418 312 I HN -0.057 nan 8.210 nan 0.000 0.481 313 P HA -0.214 nan 4.420 nan 0.000 0.221 313 P C 0.573 177.690 177.300 -0.305 0.000 1.141 313 P CA 1.484 64.450 63.100 -0.224 0.000 0.794 313 P CB -0.044 31.581 31.700 -0.124 0.000 0.764 314 N N -0.744 117.848 118.700 -0.180 0.000 2.236 314 N HA 0.059 4.799 4.740 -0.000 0.000 0.196 314 N C 0.189 175.687 175.510 -0.019 0.000 1.114 314 N CA -0.146 52.871 53.050 -0.055 0.000 0.859 314 N CB 0.197 38.695 38.487 0.019 0.000 0.982 314 N HN 0.192 nan 8.380 nan 0.000 0.493 315 I N 1.559 122.025 120.570 -0.173 0.000 2.389 315 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 315 I C -0.988 175.038 176.117 -0.152 0.000 0.999 315 I CA -0.843 60.430 61.300 -0.045 0.000 1.129 315 I CB 0.841 38.824 38.000 -0.028 0.000 1.288 315 I HN -0.159 nan 8.210 nan 0.000 0.444 316 Y N 4.248 124.555 120.300 0.012 0.000 2.587 316 Y HA 0.820 5.370 4.550 -0.000 0.000 0.337 316 Y C 0.223 176.151 175.900 0.047 0.000 1.065 316 Y CA -1.064 57.064 58.100 0.046 0.000 1.126 316 Y CB 1.936 40.421 38.460 0.042 0.000 1.279 316 Y HN 0.552 nan 8.280 nan 0.000 0.489 317 A N 1.813 124.788 122.820 0.259 0.000 2.459 317 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 317 A C -1.366 176.329 177.584 0.185 0.000 1.039 317 A CA -0.517 51.621 52.037 0.168 0.000 0.698 317 A CB 0.803 19.878 19.000 0.126 0.000 1.261 317 A HN 0.750 nan 8.150 nan 0.000 0.405 318 I N -1.011 119.594 120.570 0.058 0.000 3.279 318 I HA 0.994 5.164 4.170 -0.000 0.000 0.315 318 I C 0.580 176.680 176.117 -0.028 0.000 1.187 318 I CA -0.020 61.244 61.300 -0.059 0.000 0.953 318 I CB 1.668 39.499 38.000 -0.281 0.000 1.279 318 I HN 2.145 nan 8.210 nan 0.000 0.465 319 G N 1.711 110.480 108.800 -0.052 0.000 2.542 319 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 319 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 319 G C 0.078 174.980 174.900 0.004 0.000 1.286 319 G CA 0.541 45.626 45.100 -0.025 0.000 0.904 319 G HN 0.843 nan 8.290 nan 0.000 0.577 320 D N 0.289 120.693 120.400 0.008 0.000 2.263 320 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 320 D C 2.643 178.966 176.300 0.039 0.000 0.971 320 D CA 1.798 55.810 54.000 0.019 0.000 0.867 320 D CB -0.259 40.557 40.800 0.027 0.000 0.929 320 D HN 0.962 nan 8.370 nan 0.000 0.492 321 V N -1.562 118.383 119.914 0.052 0.000 3.461 321 V HA 0.047 4.167 4.120 -0.000 0.000 0.267 321 V C 0.991 177.119 176.094 0.056 0.000 1.186 321 V CA 0.157 62.493 62.300 0.060 0.000 1.154 321 V CB -0.996 30.868 31.823 0.068 0.000 0.802 321 V HN 0.002 nan 8.190 nan 0.000 0.474 322 V N -2.586 117.363 119.914 0.060 0.000 3.019 322 V HA 0.976 5.096 4.120 -0.000 0.000 0.317 322 V C 0.471 176.581 176.094 0.028 0.000 1.094 322 V CA -0.791 61.554 62.300 0.075 0.000 1.000 322 V CB 1.136 33.060 31.823 0.168 0.000 1.060 322 V HN 0.510 nan 8.190 nan 0.000 0.443 323 A N 1.202 124.028 122.820 0.010 0.000 2.429 323 A HA 0.717 5.036 4.320 -0.000 0.000 0.242 323 A C 0.949 178.406 177.584 -0.212 0.000 1.088 323 A CA 0.711 52.708 52.037 -0.067 0.000 0.784 323 A CB -0.599 18.371 19.000 -0.051 0.000 1.038 323 A HN 3.010 nan 8.150 nan 0.000 0.501 324 G N -0.208 108.408 108.800 -0.307 0.000 2.479 324 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 324 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 324 G C -3.027 171.704 174.900 -0.281 0.000 1.295 324 G CA -0.414 44.339 45.100 -0.578 0.000 0.922 324 G HN 0.983 nan 8.290 nan 0.000 0.582 325 P HA 0.277 nan 4.420 nan 0.000 0.267 325 P C 0.164 177.409 177.300 -0.091 0.000 1.205 325 P CA 0.109 63.153 63.100 -0.093 0.000 0.765 325 P CB 0.377 32.052 31.700 -0.042 0.000 0.828 326 M N 4.271 123.839 119.600 -0.053 0.000 3.011 326 M HA 0.223 4.703 4.480 -0.000 0.000 0.292 326 M C -0.083 176.184 176.300 -0.055 0.000 1.440 326 M CA 0.448 55.722 55.300 -0.043 0.000 1.552 326 M CB -0.621 31.974 32.600 -0.008 0.000 1.187 326 M HN 0.214 nan 8.290 nan 0.000 0.520 327 L N -0.342 120.810 121.223 -0.118 0.000 2.350 327 L HA 0.671 5.011 4.340 -0.000 0.000 0.260 327 L C 1.042 177.793 176.870 -0.198 0.000 1.015 327 L CA -0.681 54.050 54.840 -0.182 0.000 0.821 327 L CB 1.775 43.604 42.059 -0.383 0.000 1.370 327 L HN 0.527 nan 8.230 nan 0.000 0.416 328 A N 0.164 122.917 122.820 -0.112 0.000 1.855 328 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 328 A C 1.981 179.542 177.584 -0.039 0.000 1.191 328 A CA 1.741 53.766 52.037 -0.021 0.000 0.613 328 A CB -0.888 18.158 19.000 0.077 0.000 0.829 328 A HN 0.945 nan 8.150 nan 0.000 0.442 329 H N -0.758 118.317 119.070 0.008 0.000 2.489 329 H HA -0.042 4.514 4.556 -0.000 0.000 0.293 329 H C 1.687 177.020 175.328 0.008 0.000 1.066 329 H CA 1.400 57.449 56.048 0.002 0.000 1.305 329 H CB -0.364 29.398 29.762 -0.000 0.000 1.386 329 H HN 0.454 nan 8.280 nan 0.000 0.551 330 K N 1.794 122.001 120.400 -0.321 0.000 2.031 330 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 330 K C 2.316 178.883 176.600 -0.054 0.000 1.049 330 K CA 1.170 57.383 56.287 -0.123 0.000 0.939 330 K CB -0.287 32.131 32.500 -0.138 0.000 0.717 330 K HN 0.295 nan 8.250 nan 0.000 0.438 331 A N 1.614 124.384 122.820 -0.084 0.000 1.902 331 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 331 A C 2.007 179.530 177.584 -0.102 0.000 1.181 331 A CA 1.661 53.650 52.037 -0.080 0.000 0.623 331 A CB -0.441 18.525 19.000 -0.057 0.000 0.818 331 A HN 0.510 nan 8.150 nan 0.000 0.443 332 E N -0.233 119.919 120.200 -0.079 0.000 2.031 332 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 332 E C 1.672 178.212 176.600 -0.100 0.000 0.994 332 E CA 1.374 57.714 56.400 -0.101 0.000 0.800 332 E CB -0.303 29.356 29.700 -0.069 0.000 0.752 332 E HN 0.561 nan 8.360 nan 0.000 0.447 333 D N 0.616 120.983 120.400 -0.055 0.000 2.133 333 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 333 D C 1.726 177.965 176.300 -0.102 0.000 0.997 333 D CA 1.155 55.130 54.000 -0.043 0.000 0.840 333 D CB -0.067 40.741 40.800 0.013 0.000 0.947 333 D HN 0.250 nan 8.370 nan 0.000 0.452 334 E N -0.244 119.849 120.200 -0.178 0.000 2.152 334 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 334 E C 2.235 178.558 176.600 -0.462 0.000 0.983 334 E CA 0.843 56.965 56.400 -0.462 0.000 0.818 334 E CB -0.168 29.143 29.700 -0.650 0.000 0.758 334 E HN 0.308 nan 8.360 nan 0.000 0.467 335 G N 1.760 110.386 108.800 -0.290 0.000 2.433 335 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 335 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 335 G C 1.627 176.413 174.900 -0.191 0.000 1.186 335 G CA 0.576 45.535 45.100 -0.235 0.000 0.779 335 G HN 0.090 nan 8.290 nan 0.000 0.543 336 I N 1.627 122.108 120.570 -0.149 0.000 2.142 336 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 336 I C 2.786 178.860 176.117 -0.071 0.000 1.078 336 I CA 1.468 62.710 61.300 -0.097 0.000 1.343 336 I CB -0.271 37.687 38.000 -0.070 0.000 1.046 336 I HN 0.347 nan 8.210 nan 0.000 0.405 337 I N -1.513 119.019 120.570 -0.063 0.000 2.493 337 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 337 I C 2.744 178.869 176.117 0.013 0.000 1.160 337 I CA 1.220 62.520 61.300 -0.001 0.000 1.445 337 I CB -0.831 37.205 38.000 0.061 0.000 1.086 337 I HN 0.344 nan 8.210 nan 0.000 0.433 338 C N 1.771 121.028 119.300 -0.072 0.000 2.432 338 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 338 C C 2.993 177.889 174.990 -0.156 0.000 1.249 338 C CA 1.392 60.372 59.018 -0.062 0.000 1.725 338 C CB -1.008 26.611 27.740 -0.201 0.000 2.028 338 C HN 0.621 nan 8.230 nan 0.000 0.477 339 V N -0.625 119.194 119.914 -0.158 0.000 2.548 339 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 339 V C 2.188 178.298 176.094 0.028 0.000 1.055 339 V CA 2.309 64.532 62.300 -0.128 0.000 1.065 339 V CB -1.123 30.650 31.823 -0.083 0.000 0.681 339 V HN 0.615 nan 8.190 nan 0.000 0.462 340 E N 1.325 121.538 120.200 0.022 0.000 2.110 340 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 340 E C 2.290 178.926 176.600 0.059 0.000 0.988 340 E CA 1.302 57.732 56.400 0.050 0.000 0.804 340 E CB -0.553 29.164 29.700 0.028 0.000 0.745 340 E HN 0.737 nan 8.360 nan 0.000 0.458 341 G N 0.943 109.768 108.800 0.043 0.000 2.418 341 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 341 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 341 G C 1.530 176.478 174.900 0.080 0.000 1.158 341 G CA 0.596 45.733 45.100 0.062 0.000 0.771 341 G HN 0.111 nan 8.290 nan 0.000 0.545 342 M N 0.846 120.464 119.600 0.029 0.000 2.267 342 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 342 M C 2.562 179.024 176.300 0.270 0.000 1.063 342 M CA 1.271 56.599 55.300 0.046 0.000 1.090 342 M CB -0.076 32.375 32.600 -0.249 0.000 1.392 342 M HN 0.289 nan 8.290 nan 0.000 0.422 343 A N -0.310 122.677 122.820 0.278 0.000 2.337 343 A HA 0.453 4.773 4.320 -0.000 0.000 0.227 343 A C 1.622 179.260 177.584 0.090 0.000 1.259 343 A CA 0.621 52.772 52.037 0.190 0.000 0.870 343 A CB -0.751 18.293 19.000 0.073 0.000 0.927 343 A HN 0.659 nan 8.150 nan 0.000 0.497 344 G N -1.556 107.301 108.800 0.096 0.000 2.199 344 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.254 344 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.254 344 G C 0.842 175.767 174.900 0.042 0.000 0.982 344 G CA 0.307 45.444 45.100 0.062 0.000 0.632 344 G HN 1.439 nan 8.290 nan 0.000 0.529 345 G N 0.282 109.106 108.800 0.040 0.000 2.606 345 G HA2 0.677 4.637 3.960 -0.000 0.000 0.252 345 G HA3 0.677 4.637 3.960 -0.000 0.000 0.252 345 G C 0.696 175.607 174.900 0.019 0.000 1.206 345 G CA 0.571 45.688 45.100 0.029 0.000 0.861 345 G HN 1.550 nan 8.290 nan 0.000 0.561 346 A N -0.826 122.004 122.820 0.016 0.000 2.448 346 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 346 A C -0.101 177.444 177.584 -0.065 0.000 1.080 346 A CA -0.040 51.983 52.037 -0.025 0.000 0.779 346 A CB 0.564 19.593 19.000 0.047 0.000 1.026 346 A HN 1.018 nan 8.150 nan 0.000 0.499 347 V N 4.215 123.992 119.914 -0.229 0.000 2.409 347 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 347 V C -0.830 175.013 176.094 -0.418 0.000 1.017 347 V CA -0.410 61.789 62.300 -0.169 0.000 0.841 347 V CB 0.958 32.760 31.823 -0.036 0.000 1.003 347 V HN 0.922 nan 8.190 nan 0.000 0.426 348 H N 4.531 123.629 119.070 0.047 0.000 2.856 348 H HA 0.678 5.234 4.556 -0.000 0.000 0.355 348 H C -1.257 174.063 175.328 -0.013 0.000 1.079 348 H CA -0.600 55.450 56.048 0.003 0.000 1.240 348 H CB 2.838 32.590 29.762 -0.017 0.000 1.701 348 H HN 0.616 nan 8.280 nan 0.000 0.527 349 I N 2.630 123.233 120.570 0.056 0.000 2.610 349 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 349 I C -1.381 174.554 176.117 -0.303 0.000 1.163 349 I CA -0.266 60.966 61.300 -0.115 0.000 1.044 349 I CB 1.846 39.767 38.000 -0.133 0.000 1.251 349 I HN 0.439 nan 8.210 nan 0.000 0.424 350 D N 5.853 126.109 120.400 -0.239 0.000 2.441 350 D HA 0.252 4.891 4.640 -0.000 0.000 0.231 350 D C 0.159 176.353 176.300 -0.178 0.000 1.073 350 D CA -0.080 53.802 54.000 -0.197 0.000 0.850 350 D CB 0.612 41.369 40.800 -0.071 0.000 1.062 350 D HN 0.413 nan 8.370 nan 0.000 0.524 351 Y N 2.366 122.709 120.300 0.072 0.000 2.569 351 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 351 Y C 2.050 177.989 175.900 0.065 0.000 1.144 351 Y CA 0.704 58.844 58.100 0.068 0.000 1.321 351 Y CB -0.592 37.908 38.460 0.068 0.000 0.982 351 Y HN 0.444 nan 8.280 nan 0.000 0.558 352 N N -0.945 117.848 118.700 0.155 0.000 2.457 352 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 352 N C 0.809 176.376 175.510 0.095 0.000 1.050 352 N CA 0.953 54.077 53.050 0.124 0.000 0.906 352 N CB -0.207 38.334 38.487 0.090 0.000 0.968 352 N HN 0.192 nan 8.380 nan 0.000 0.445 353 C N -0.020 119.323 119.300 0.073 0.000 2.855 353 C HA 0.396 4.856 4.460 -0.000 0.000 0.279 353 C C 0.198 175.226 174.990 0.063 0.000 1.270 353 C CA -0.697 58.353 59.018 0.053 0.000 1.702 353 C CB -0.888 26.871 27.740 0.031 0.000 1.949 353 C HN 0.071 nan 8.230 nan 0.000 0.618 354 V N 4.983 124.958 119.914 0.103 0.000 2.389 354 V HA 0.215 4.335 4.120 -0.000 0.000 0.264 354 V C -1.647 174.499 176.094 0.086 0.000 1.049 354 V CA -0.902 61.480 62.300 0.137 0.000 0.932 354 V CB 0.455 32.392 31.823 0.189 0.000 1.011 354 V HN 0.323 nan 8.190 nan 0.000 0.475 355 P HA 0.270 nan 4.420 nan 0.000 0.274 355 P C -0.504 176.703 177.300 -0.156 0.000 1.237 355 P CA -0.274 62.752 63.100 -0.124 0.000 0.793 355 P CB 1.042 32.627 31.700 -0.192 0.000 0.977 356 S N -0.070 115.302 115.700 -0.547 0.000 2.500 356 S HA 0.558 5.028 4.470 -0.000 0.000 0.301 356 S C -0.544 173.579 174.600 -0.794 0.000 1.092 356 S CA -0.568 57.185 58.200 -0.744 0.000 1.030 356 S CB 1.336 63.654 63.200 -1.469 0.000 1.031 356 S HN 0.249 nan 8.310 nan 0.000 0.483 357 V N 3.666 123.269 119.914 -0.517 0.000 2.760 357 V HA 0.552 4.672 4.120 -0.000 0.000 0.309 357 V C -0.920 174.936 176.094 -0.397 0.000 1.077 357 V CA -0.631 61.349 62.300 -0.535 0.000 0.910 357 V CB 1.831 33.248 31.823 -0.678 0.000 1.008 357 V HN 0.814 nan 8.190 nan 0.000 0.424 358 I N 3.895 124.240 120.570 -0.375 0.000 2.389 358 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 358 I C -0.717 175.280 176.117 -0.201 0.000 0.999 358 I CA -0.490 60.734 61.300 -0.127 0.000 1.129 358 I CB 1.629 39.589 38.000 -0.066 0.000 1.288 358 I HN 0.623 nan 8.210 nan 0.000 0.444 359 Y N 3.994 124.299 120.300 0.008 0.000 2.676 359 Y HA 0.060 4.610 4.550 -0.000 0.000 0.331 359 Y C 1.704 177.624 175.900 0.032 0.000 1.128 359 Y CA -0.566 57.530 58.100 -0.007 0.000 1.360 359 Y CB -0.619 37.831 38.460 -0.017 0.000 1.176 359 Y HN 0.566 nan 8.280 nan 0.000 0.518 360 T N -2.791 111.878 114.554 0.193 0.000 2.889 360 T HA 0.092 4.442 4.350 -0.000 0.000 0.340 360 T C -0.302 174.487 174.700 0.148 0.000 1.145 360 T CA -0.372 61.868 62.100 0.235 0.000 0.986 360 T CB 0.838 69.940 68.868 0.389 0.000 1.461 360 T HN 0.309 nan 8.240 nan 0.000 0.541 361 H N 1.608 120.733 119.070 0.092 0.000 3.172 361 H HA 0.374 4.930 4.556 -0.000 0.000 0.322 361 H C -2.778 172.612 175.328 0.102 0.000 1.003 361 H CA -1.831 54.208 56.048 -0.015 0.000 1.466 361 H CB 1.697 31.339 29.762 -0.201 0.000 1.673 361 H HN 0.513 nan 8.280 nan 0.000 0.512 362 P HA 0.056 nan 4.420 nan 0.000 0.270 362 P C -0.157 177.081 177.300 -0.102 0.000 1.223 362 P CA -0.107 62.865 63.100 -0.213 0.000 0.785 362 P CB 1.897 33.558 31.700 -0.066 0.000 0.923 363 E N -0.259 119.790 120.200 -0.251 0.000 2.312 363 E HA 0.421 4.771 4.350 -0.000 0.000 0.259 363 E C -0.681 175.772 176.600 -0.244 0.000 1.122 363 E CA -0.945 55.315 56.400 -0.233 0.000 0.922 363 E CB 0.982 30.504 29.700 -0.297 0.000 1.109 363 E HN 0.177 nan 8.360 nan 0.000 0.442 364 V N 0.816 120.555 119.914 -0.291 0.000 2.569 364 V HA 0.644 4.764 4.120 -0.000 0.000 0.301 364 V C -0.830 175.191 176.094 -0.121 0.000 1.044 364 V CA -0.685 61.482 62.300 -0.221 0.000 0.874 364 V CB 1.432 32.998 31.823 -0.429 0.000 1.002 364 V HN 0.749 nan 8.190 nan 0.000 0.424 365 A N 4.584 127.405 122.820 0.002 0.000 2.515 365 A HA 1.046 5.366 4.320 -0.000 0.000 0.298 365 A C -1.562 176.115 177.584 0.154 0.000 1.059 365 A CA -0.623 51.359 52.037 -0.093 0.000 0.698 365 A CB 1.796 20.660 19.000 -0.227 0.000 1.289 365 A HN 1.566 nan 8.150 nan 0.000 0.404 366 W N 0.133 121.367 121.300 -0.109 0.000 3.146 366 W HA 0.732 5.392 4.660 -0.000 0.000 0.319 366 W C -1.998 174.436 176.519 -0.141 0.000 1.258 366 W CA -1.089 56.159 57.345 -0.161 0.000 1.189 366 W CB 1.022 30.449 29.460 -0.055 0.000 1.412 366 W HN 1.075 nan 8.180 nan 0.000 0.567 367 V N 2.568 122.494 119.914 0.019 0.000 3.077 367 V HA 0.844 4.964 4.120 -0.000 0.000 0.299 367 V C 0.196 176.313 176.094 0.038 0.000 1.276 367 V CA 0.409 62.718 62.300 0.015 0.000 0.993 367 V CB 1.333 33.130 31.823 -0.043 0.000 1.076 367 V HN 2.318 nan 8.190 nan 0.000 0.434 368 G N 5.013 113.868 108.800 0.093 0.000 2.545 368 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 368 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 368 G C -0.659 174.321 174.900 0.135 0.000 1.314 368 G CA 0.119 45.270 45.100 0.085 0.000 0.906 368 G HN 0.989 nan 8.290 nan 0.000 0.563 369 K N 0.367 120.831 120.400 0.107 0.000 2.098 369 K HA 0.640 4.960 4.320 -0.000 0.000 0.258 369 K C 0.661 177.361 176.600 0.166 0.000 0.973 369 K CA 0.068 56.420 56.287 0.107 0.000 0.898 369 K CB 1.539 34.057 32.500 0.029 0.000 1.057 369 K HN 0.881 nan 8.250 nan 0.000 0.447 370 S N 0.140 115.862 115.700 0.036 0.000 2.672 370 S HA 0.164 4.634 4.470 -0.000 0.000 0.276 370 S C 0.870 175.323 174.600 -0.244 0.000 1.207 370 S CA -0.744 57.355 58.200 -0.168 0.000 1.002 370 S CB 1.331 64.363 63.200 -0.279 0.000 0.998 370 S HN 0.625 nan 8.310 nan 0.000 0.542 371 E N 0.954 120.957 120.200 -0.329 0.000 2.070 371 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 371 E C 1.715 178.212 176.600 -0.171 0.000 1.004 371 E CA 1.829 58.038 56.400 -0.317 0.000 0.805 371 E CB -0.286 29.318 29.700 -0.160 0.000 0.744 371 E HN 0.739 nan 8.360 nan 0.000 0.451 372 E N 0.972 121.083 120.200 -0.148 0.000 2.097 372 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 372 E C 2.037 178.598 176.600 -0.066 0.000 1.000 372 E CA 1.171 57.516 56.400 -0.093 0.000 0.804 372 E CB -0.189 29.437 29.700 -0.124 0.000 0.740 372 E HN 0.295 nan 8.360 nan 0.000 0.454 373 Q N -0.215 119.533 119.800 -0.086 0.000 2.079 373 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 373 Q C 2.264 178.245 176.000 -0.032 0.000 0.974 373 Q CA 0.926 56.703 55.803 -0.044 0.000 0.840 373 Q CB -0.108 28.613 28.738 -0.029 0.000 0.898 373 Q HN 0.310 nan 8.270 nan 0.000 0.430 374 L N 0.513 121.686 121.223 -0.083 0.000 2.046 374 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 374 L C 2.290 179.207 176.870 0.078 0.000 1.077 374 L CA 1.244 56.061 54.840 -0.040 0.000 0.747 374 L CB -0.360 41.548 42.059 -0.252 0.000 0.896 374 L HN 0.152 nan 8.230 nan 0.000 0.432 375 K N -0.026 120.429 120.400 0.092 0.000 2.057 375 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 375 K C 2.050 178.684 176.600 0.056 0.000 1.049 375 K CA 1.585 57.937 56.287 0.109 0.000 0.931 375 K CB -0.091 32.464 32.500 0.091 0.000 0.714 375 K HN 0.125 nan 8.250 nan 0.000 0.440 376 E N 1.675 121.893 120.200 0.030 0.000 2.077 376 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 376 E C 1.277 177.894 176.600 0.028 0.000 0.989 376 E CA 1.605 58.019 56.400 0.022 0.000 0.800 376 E CB 0.069 29.776 29.700 0.012 0.000 0.746 376 E HN 0.298 nan 8.360 nan 0.000 0.452 377 E N -1.197 119.022 120.200 0.032 0.000 2.435 377 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 377 E C 0.879 177.505 176.600 0.043 0.000 1.029 377 E CA 0.381 56.802 56.400 0.035 0.000 0.865 377 E CB 0.160 29.880 29.700 0.034 0.000 0.833 377 E HN 0.433 nan 8.360 nan 0.000 0.510 378 G N 1.635 110.468 108.800 0.055 0.000 2.137 378 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.237 378 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.237 378 G C 0.096 175.038 174.900 0.070 0.000 1.002 378 G CA -0.237 44.897 45.100 0.056 0.000 0.702 378 G HN 0.126 nan 8.290 nan 0.000 0.515 379 I N 1.124 121.756 120.570 0.103 0.000 2.371 379 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 379 I C 0.816 177.050 176.117 0.195 0.000 1.028 379 I CA -0.739 60.637 61.300 0.126 0.000 1.345 379 I CB 0.801 38.872 38.000 0.118 0.000 1.407 379 I HN 0.195 nan 8.210 nan 0.000 0.501 380 E N 6.531 126.798 120.200 0.112 0.000 2.290 380 E HA 0.272 4.622 4.350 -0.000 0.000 0.277 380 E C -1.181 175.491 176.600 0.120 0.000 1.035 380 E CA 0.037 56.464 56.400 0.045 0.000 0.873 380 E CB 0.780 30.480 29.700 -0.001 0.000 1.029 380 E HN 0.498 nan 8.360 nan 0.000 0.419 381 Y N 0.359 120.662 120.300 0.006 0.000 2.615 381 Y HA 0.526 5.076 4.550 -0.000 0.000 0.341 381 Y C -1.000 174.904 175.900 0.006 0.000 1.089 381 Y CA -1.533 56.573 58.100 0.009 0.000 1.049 381 Y CB 0.978 39.447 38.460 0.016 0.000 1.296 381 Y HN 0.257 nan 8.280 nan 0.000 0.470 382 K N 0.947 121.468 120.400 0.202 0.000 2.267 382 K HA 0.857 5.177 4.320 -0.000 0.000 0.246 382 K C -1.746 174.987 176.600 0.221 0.000 0.954 382 K CA -1.050 55.302 56.287 0.109 0.000 0.824 382 K CB 2.599 35.130 32.500 0.052 0.000 1.167 382 K HN 0.528 nan 8.250 nan 0.000 0.431 383 V N 0.663 120.668 119.914 0.152 0.000 2.555 383 V HA 0.636 4.756 4.120 -0.000 0.000 0.302 383 V C -0.064 176.086 176.094 0.093 0.000 1.038 383 V CA -0.671 61.721 62.300 0.152 0.000 0.887 383 V CB 1.723 33.640 31.823 0.156 0.000 0.991 383 V HN 0.985 nan 8.190 nan 0.000 0.434 384 G N 3.349 112.199 108.800 0.083 0.000 2.643 384 G HA2 0.732 4.692 3.960 -0.000 0.000 0.305 384 G HA3 0.732 4.692 3.960 -0.000 0.000 0.305 384 G C -1.136 173.807 174.900 0.072 0.000 1.387 384 G CA -0.675 44.466 45.100 0.069 0.000 0.982 384 G HN 0.613 nan 8.290 nan 0.000 0.501 385 K N 0.677 121.133 120.400 0.094 0.000 2.435 385 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 385 K C -2.014 174.663 176.600 0.128 0.000 0.954 385 K CA -0.855 55.479 56.287 0.079 0.000 0.820 385 K CB 3.064 35.594 32.500 0.050 0.000 1.292 385 K HN 0.363 nan 8.250 nan 0.000 0.436 386 F N 3.426 123.277 119.950 -0.166 0.000 2.607 386 F HA 0.325 4.852 4.527 -0.000 0.000 0.322 386 F C -2.657 172.877 175.800 -0.443 0.000 1.176 386 F CA -1.932 55.897 58.000 -0.285 0.000 0.977 386 F CB 1.872 40.727 39.000 -0.242 0.000 1.242 386 F HN 0.292 nan 8.300 nan 0.000 0.465 387 P HA 0.176 nan 4.420 nan 0.000 0.282 387 P C 0.399 177.285 177.300 -0.690 0.000 1.249 387 P CA -0.126 62.517 63.100 -0.762 0.000 0.806 387 P CB 1.029 32.219 31.700 -0.850 0.000 0.984 388 F N 1.699 121.523 119.950 -0.210 0.000 2.494 388 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 388 F C 2.470 178.208 175.800 -0.103 0.000 1.106 388 F CA 1.398 59.349 58.000 -0.082 0.000 1.452 388 F CB -0.995 37.994 39.000 -0.019 0.000 1.085 388 F HN 0.367 nan 8.300 nan 0.000 0.569 389 A N -0.470 122.315 122.820 -0.060 0.000 2.119 389 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 389 A C 2.186 179.727 177.584 -0.072 0.000 1.153 389 A CA 1.273 53.285 52.037 -0.042 0.000 0.692 389 A CB -0.766 18.195 19.000 -0.065 0.000 0.799 389 A HN 0.222 nan 8.150 nan 0.000 0.458 390 A N -0.595 122.078 122.820 -0.246 0.000 2.308 390 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 390 A C 0.771 178.456 177.584 0.168 0.000 1.216 390 A CA -0.270 51.689 52.037 -0.130 0.000 0.864 390 A CB -0.280 18.465 19.000 -0.425 0.000 0.902 390 A HN 0.463 nan 8.150 nan 0.000 0.499 391 N N 0.300 119.126 118.700 0.210 0.000 2.444 391 N HA 0.128 4.868 4.740 -0.000 0.000 0.271 391 N C 0.551 176.192 175.510 0.219 0.000 1.069 391 N CA 0.150 53.403 53.050 0.338 0.000 0.965 391 N CB 1.169 39.889 38.487 0.389 0.000 1.092 391 N HN 0.096 nan 8.380 nan 0.000 0.476 392 S N 3.539 119.350 115.700 0.185 0.000 2.356 392 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 392 S C 1.752 176.383 174.600 0.052 0.000 1.032 392 S CA 1.004 59.270 58.200 0.111 0.000 1.005 392 S CB -0.100 63.154 63.200 0.090 0.000 0.867 392 S HN 0.678 nan 8.310 nan 0.000 0.449 393 R N 1.068 121.582 120.500 0.024 0.000 2.081 393 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 393 R C 2.330 178.671 176.300 0.069 0.000 1.131 393 R CA 1.366 57.480 56.100 0.024 0.000 0.960 393 R CB -0.481 29.831 30.300 0.020 0.000 0.856 393 R HN 0.370 nan 8.270 nan 0.000 0.436 394 A N 0.809 123.702 122.820 0.122 0.000 1.902 394 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 394 A C 2.051 179.696 177.584 0.102 0.000 1.181 394 A CA 1.740 53.849 52.037 0.120 0.000 0.623 394 A CB -0.389 18.746 19.000 0.225 0.000 0.818 394 A HN 0.235 nan 8.150 nan 0.000 0.443 395 K N -0.378 120.087 120.400 0.107 0.000 2.155 395 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 395 K C 1.875 178.517 176.600 0.070 0.000 1.052 395 K CA 2.020 58.360 56.287 0.088 0.000 0.948 395 K CB -0.685 31.870 32.500 0.092 0.000 0.728 395 K HN 0.438 nan 8.250 nan 0.000 0.448 396 T N 0.922 115.514 114.554 0.063 0.000 2.904 396 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 396 T C 1.200 175.928 174.700 0.047 0.000 1.059 396 T CA 1.163 63.292 62.100 0.049 0.000 1.137 396 T CB -0.211 68.679 68.868 0.037 0.000 0.879 396 T HN 0.215 nan 8.240 nan 0.000 0.467 397 N N 1.197 119.930 118.700 0.055 0.000 2.494 397 N HA 0.211 4.951 4.740 -0.000 0.000 0.182 397 N C 1.036 176.590 175.510 0.073 0.000 1.076 397 N CA 0.702 53.790 53.050 0.063 0.000 0.908 397 N CB -0.177 38.353 38.487 0.071 0.000 0.967 397 N HN 0.435 nan 8.380 nan 0.000 0.449 398 A N 0.775 123.637 122.820 0.070 0.000 2.800 398 A HA -0.189 4.131 4.320 -0.000 0.000 0.292 398 A C -0.317 177.321 177.584 0.090 0.000 1.474 398 A CA 0.853 52.934 52.037 0.073 0.000 0.744 398 A CB -1.951 17.087 19.000 0.063 0.000 1.044 398 A HN 0.266 nan 8.150 nan 0.000 0.489 399 D N -0.091 120.363 120.400 0.090 0.000 2.363 399 D HA 0.466 5.106 4.640 -0.000 0.000 0.258 399 D C 1.010 177.345 176.300 0.057 0.000 1.259 399 D CA 0.557 54.618 54.000 0.102 0.000 0.921 399 D CB 0.436 41.308 40.800 0.119 0.000 1.201 399 D HN 0.578 nan 8.370 nan 0.000 0.524 400 T N -1.300 113.300 114.554 0.077 0.000 3.054 400 T HA 0.181 4.531 4.350 -0.000 0.000 0.255 400 T C 0.568 175.334 174.700 0.109 0.000 1.035 400 T CA -0.485 61.673 62.100 0.097 0.000 0.941 400 T CB 0.236 69.159 68.868 0.093 0.000 1.026 400 T HN 0.002 nan 8.240 nan 0.000 0.533 401 D N 2.160 122.605 120.400 0.075 0.000 2.406 401 D HA 0.418 5.058 4.640 -0.000 0.000 0.234 401 D C 1.334 177.725 176.300 0.153 0.000 1.196 401 D CA 1.891 55.945 54.000 0.090 0.000 0.881 401 D CB 0.163 41.008 40.800 0.075 0.000 1.205 401 D HN 0.602 nan 8.370 nan 0.000 0.453 402 G N -0.151 108.751 108.800 0.171 0.000 2.698 402 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.233 402 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.233 402 G C -0.286 174.785 174.900 0.286 0.000 1.352 402 G CA 0.387 45.639 45.100 0.253 0.000 0.879 402 G HN 0.824 nan 8.290 nan 0.000 0.567 403 M N -3.445 116.309 119.600 0.257 0.000 2.833 403 M HA 0.743 5.223 4.480 -0.000 0.000 0.270 403 M C -1.114 175.174 176.300 -0.020 0.000 1.209 403 M CA -1.207 54.054 55.300 -0.066 0.000 0.826 403 M CB 1.812 34.359 32.600 -0.088 0.000 1.657 403 M HN 0.952 nan 8.290 nan 0.000 0.492 404 V N 1.509 121.333 119.914 -0.150 0.000 2.513 404 V HA 0.650 4.770 4.120 -0.000 0.000 0.299 404 V C -0.723 175.404 176.094 0.056 0.000 1.035 404 V CA -0.468 61.843 62.300 0.019 0.000 0.889 404 V CB 1.814 33.645 31.823 0.013 0.000 0.988 404 V HN 0.790 nan 8.190 nan 0.000 0.440 405 K N 4.835 125.308 120.400 0.121 0.000 2.426 405 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 405 K C -1.644 175.042 176.600 0.144 0.000 0.936 405 K CA -0.648 55.707 56.287 0.114 0.000 0.801 405 K CB 1.457 34.021 32.500 0.106 0.000 1.139 405 K HN 0.463 nan 8.250 nan 0.000 0.424 406 I N 5.473 126.097 120.570 0.089 0.000 2.412 406 I HA 0.365 4.535 4.170 -0.000 0.000 0.296 406 I C -0.365 175.803 176.117 0.085 0.000 0.987 406 I CA -0.931 60.410 61.300 0.069 0.000 1.180 406 I CB 1.439 39.423 38.000 -0.026 0.000 1.340 406 I HN 0.601 nan 8.210 nan 0.000 0.455 407 L N 5.312 126.584 121.223 0.082 0.000 2.319 407 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 407 L C 0.342 177.253 176.870 0.068 0.000 1.005 407 L CA -0.419 54.461 54.840 0.066 0.000 0.828 407 L CB 1.848 43.879 42.059 -0.045 0.000 1.227 407 L HN 0.693 nan 8.230 nan 0.000 0.415 408 G N 1.466 110.330 108.800 0.107 0.000 2.453 408 G HA2 0.350 4.310 3.960 -0.000 0.000 0.323 408 G HA3 0.350 4.310 3.960 -0.000 0.000 0.323 408 G C -1.151 173.821 174.900 0.121 0.000 1.198 408 G CA -0.371 44.782 45.100 0.089 0.000 0.959 408 G HN 0.390 nan 8.290 nan 0.000 0.482 409 Q N 0.719 120.574 119.800 0.091 0.000 2.289 409 Q HA 0.043 4.383 4.340 -0.000 0.000 0.273 409 Q C 1.363 177.409 176.000 0.077 0.000 1.029 409 Q CA -0.131 55.730 55.803 0.095 0.000 0.896 409 Q CB 1.386 30.164 28.738 0.067 0.000 1.182 409 Q HN 0.670 nan 8.270 nan 0.000 0.385 410 K N 2.315 122.761 120.400 0.076 0.000 2.089 410 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 410 K C 1.707 178.321 176.600 0.024 0.000 1.048 410 K CA 2.442 58.750 56.287 0.036 0.000 0.926 410 K CB 0.031 32.538 32.500 0.011 0.000 0.714 410 K HN 0.660 nan 8.250 nan 0.000 0.448 411 S N -1.952 113.764 115.700 0.026 0.000 2.441 411 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 411 S C 1.984 176.597 174.600 0.022 0.000 1.043 411 S CA 0.806 59.017 58.200 0.019 0.000 0.948 411 S CB -0.268 62.942 63.200 0.016 0.000 0.810 411 S HN 0.475 nan 8.310 nan 0.000 0.504 412 T N -1.974 112.596 114.554 0.028 0.000 3.051 412 T HA 0.168 4.518 4.350 -0.000 0.000 0.255 412 T C 0.673 175.391 174.700 0.031 0.000 1.085 412 T CA 0.908 63.024 62.100 0.027 0.000 1.109 412 T CB -0.450 68.435 68.868 0.028 0.000 0.921 412 T HN 0.338 nan 8.240 nan 0.000 0.488 413 D N 0.347 120.768 120.400 0.036 0.000 3.070 413 D HA -0.165 4.475 4.640 -0.000 0.000 0.210 413 D C -0.131 176.191 176.300 0.037 0.000 1.103 413 D CA 0.473 54.495 54.000 0.036 0.000 0.980 413 D CB -1.472 39.347 40.800 0.031 0.000 1.100 413 D HN 0.550 nan 8.370 nan 0.000 0.423 414 R N 0.001 120.525 120.500 0.040 0.000 2.390 414 R HA 0.443 4.783 4.340 -0.000 0.000 0.291 414 R C 0.081 176.409 176.300 0.046 0.000 1.070 414 R CA -0.634 55.491 56.100 0.042 0.000 1.014 414 R CB 1.202 31.526 30.300 0.040 0.000 1.007 414 R HN -0.038 nan 8.270 nan 0.000 0.466 415 V N 5.886 125.827 119.914 0.046 0.000 2.540 415 V HA -0.064 4.056 4.120 -0.000 0.000 0.297 415 V C 1.420 177.545 176.094 0.052 0.000 1.024 415 V CA 0.619 62.948 62.300 0.049 0.000 1.105 415 V CB 0.415 32.273 31.823 0.058 0.000 0.938 415 V HN 0.748 nan 8.190 nan 0.000 0.482 416 L N 3.814 125.065 121.223 0.046 0.000 2.425 416 L HA 0.496 4.835 4.340 -0.000 0.000 0.215 416 L C 1.054 177.947 176.870 0.038 0.000 1.065 416 L CA 0.717 55.579 54.840 0.037 0.000 0.842 416 L CB 0.171 42.242 42.059 0.019 0.000 1.033 416 L HN 0.785 nan 8.230 nan 0.000 0.474 417 G N -0.069 108.754 108.800 0.039 0.000 2.759 417 G HA2 0.672 4.632 3.960 -0.000 0.000 0.297 417 G HA3 0.672 4.632 3.960 -0.000 0.000 0.297 417 G C -1.896 172.988 174.900 -0.027 0.000 1.434 417 G CA -0.088 45.019 45.100 0.012 0.000 0.980 417 G HN 0.007 nan 8.290 nan 0.000 0.531 418 A N 2.048 124.763 122.820 -0.175 0.000 2.343 418 A HA 0.834 5.154 4.320 -0.000 0.000 0.308 418 A C -0.975 176.404 177.584 -0.341 0.000 1.092 418 A CA -0.717 51.291 52.037 -0.049 0.000 0.751 418 A CB 1.084 20.201 19.000 0.195 0.000 1.203 418 A HN 0.731 nan 8.150 nan 0.000 0.452 419 H N 2.288 121.460 119.070 0.169 0.000 2.609 419 H HA 0.508 5.064 4.556 -0.000 0.000 0.344 419 H C -1.280 174.135 175.328 0.145 0.000 1.040 419 H CA -0.259 55.882 56.048 0.156 0.000 1.216 419 H CB 1.672 31.457 29.762 0.038 0.000 1.529 419 H HN 0.557 nan 8.280 nan 0.000 0.519 420 I N 3.869 124.577 120.570 0.230 0.000 2.436 420 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 420 I C -0.774 175.445 176.117 0.170 0.000 1.010 420 I CA -0.798 60.631 61.300 0.214 0.000 1.098 420 I CB 2.282 40.389 38.000 0.177 0.000 1.266 420 I HN 0.200 nan 8.210 nan 0.000 0.434 421 L N 6.592 127.944 121.223 0.215 0.000 2.372 421 L HA 0.990 5.330 4.340 -0.000 0.000 0.273 421 L C -0.132 176.842 176.870 0.173 0.000 0.989 421 L CA 0.368 55.279 54.840 0.118 0.000 0.841 421 L CB 0.959 43.075 42.059 0.095 0.000 1.225 421 L HN 0.834 nan 8.230 nan 0.000 0.414 422 G N 4.311 113.080 108.800 -0.053 0.000 2.340 422 G HA2 0.129 4.089 3.960 -0.000 0.000 0.282 422 G HA3 0.129 4.089 3.960 -0.000 0.000 0.282 422 G C -3.344 171.229 174.900 -0.546 0.000 1.312 422 G CA -0.528 44.383 45.100 -0.315 0.000 0.942 422 G HN 0.501 nan 8.290 nan 0.000 0.495 423 P HA 0.339 nan 4.420 nan 0.000 0.268 423 P C 1.032 178.050 177.300 -0.469 0.000 1.204 423 P CA 1.872 64.614 63.100 -0.597 0.000 0.768 423 P CB 0.837 32.239 31.700 -0.495 0.000 0.842 424 G N 2.902 111.526 108.800 -0.293 0.000 2.155 424 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 424 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 424 G C 1.110 175.914 174.900 -0.161 0.000 0.983 424 G CA 0.515 45.508 45.100 -0.178 0.000 0.676 424 G HN 0.704 nan 8.290 nan 0.000 0.528 425 A N 0.129 122.828 122.820 -0.202 0.000 1.892 425 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 425 A C 2.874 180.338 177.584 -0.200 0.000 1.188 425 A CA 2.460 54.403 52.037 -0.155 0.000 0.631 425 A CB -1.107 17.797 19.000 -0.161 0.000 0.822 425 A HN 1.668 nan 8.150 nan 0.000 0.447 426 G N -0.825 107.811 108.800 -0.274 0.000 2.442 426 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 426 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 426 G C 1.389 176.169 174.900 -0.200 0.000 1.141 426 G CA 1.069 45.978 45.100 -0.319 0.000 0.763 426 G HN 0.514 nan 8.290 nan 0.000 0.554 427 E N -0.337 119.778 120.200 -0.140 0.000 2.170 427 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 427 E C 2.295 178.817 176.600 -0.130 0.000 0.981 427 E CA 0.190 56.527 56.400 -0.106 0.000 0.830 427 E CB -0.237 29.424 29.700 -0.065 0.000 0.775 427 E HN 0.505 nan 8.360 nan 0.000 0.470 428 M N 0.509 120.022 119.600 -0.144 0.000 2.319 428 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 428 M C 2.044 178.164 176.300 -0.300 0.000 1.068 428 M CA 0.622 55.807 55.300 -0.192 0.000 1.118 428 M CB 0.166 32.687 32.600 -0.132 0.000 1.395 428 M HN -0.090 nan 8.290 nan 0.000 0.435 429 V N 1.475 121.241 119.914 -0.246 0.000 2.867 429 V HA -0.237 3.883 4.120 -0.000 0.000 0.260 429 V C 1.650 177.604 176.094 -0.233 0.000 1.099 429 V CA 1.610 63.760 62.300 -0.250 0.000 1.122 429 V CB -0.798 30.889 31.823 -0.226 0.000 0.708 429 V HN 0.564 nan 8.190 nan 0.000 0.490 430 N N 0.420 118.995 118.700 -0.209 0.000 2.300 430 N HA -0.134 4.606 4.740 -0.000 0.000 0.179 430 N C 1.761 177.182 175.510 -0.148 0.000 1.016 430 N CA 1.451 54.406 53.050 -0.159 0.000 0.876 430 N CB -0.030 38.377 38.487 -0.132 0.000 0.979 430 N HN 0.835 nan 8.380 nan 0.000 0.432 431 E N 1.164 121.242 120.200 -0.204 0.000 2.152 431 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 431 E C 1.842 178.355 176.600 -0.146 0.000 0.983 431 E CA 0.815 57.120 56.400 -0.157 0.000 0.818 431 E CB -0.034 29.577 29.700 -0.149 0.000 0.758 431 E HN 0.169 nan 8.360 nan 0.000 0.467 432 A N 1.553 124.182 122.820 -0.318 0.000 1.930 432 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 432 A C 2.486 180.065 177.584 -0.008 0.000 1.175 432 A CA 1.596 53.548 52.037 -0.141 0.000 0.627 432 A CB -0.768 18.078 19.000 -0.256 0.000 0.815 432 A HN 0.444 nan 8.150 nan 0.000 0.443 433 A N -0.487 122.297 122.820 -0.059 0.000 1.930 433 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 433 A C 2.110 179.710 177.584 0.027 0.000 1.175 433 A CA 1.668 53.695 52.037 -0.016 0.000 0.627 433 A CB -0.548 18.427 19.000 -0.043 0.000 0.815 433 A HN 0.715 nan 8.150 nan 0.000 0.443 434 L N -0.355 120.879 121.223 0.020 0.000 2.093 434 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 434 L C 2.579 179.513 176.870 0.107 0.000 1.085 434 L CA 2.006 56.880 54.840 0.056 0.000 0.755 434 L CB -0.751 41.313 42.059 0.008 0.000 0.904 434 L HN 0.318 nan 8.230 nan 0.000 0.435 435 A N -0.315 122.567 122.820 0.104 0.000 1.877 435 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 435 A C 2.288 179.964 177.584 0.153 0.000 1.186 435 A CA 2.010 54.136 52.037 0.147 0.000 0.620 435 A CB -0.938 18.188 19.000 0.209 0.000 0.822 435 A HN 0.484 nan 8.150 nan 0.000 0.443 436 L N -0.841 120.455 121.223 0.121 0.000 2.083 436 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 436 L C 2.694 179.616 176.870 0.086 0.000 1.083 436 L CA 1.836 56.733 54.840 0.094 0.000 0.752 436 L CB -0.463 41.637 42.059 0.069 0.000 0.899 436 L HN 0.528 nan 8.230 nan 0.000 0.433 437 E N -0.063 120.197 120.200 0.101 0.000 2.118 437 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 437 E C 1.788 178.429 176.600 0.069 0.000 0.992 437 E CA 1.642 58.091 56.400 0.081 0.000 0.804 437 E CB -0.249 29.519 29.700 0.115 0.000 0.741 437 E HN 0.429 nan 8.360 nan 0.000 0.458 438 Y N -0.469 119.837 120.300 0.010 0.000 2.529 438 Y HA 0.234 4.784 4.550 -0.000 0.000 0.290 438 Y C 1.290 177.197 175.900 0.010 0.000 1.177 438 Y CA 0.813 58.918 58.100 0.008 0.000 1.305 438 Y CB 0.445 38.914 38.460 0.014 0.000 1.047 438 Y HN 0.209 nan 8.280 nan 0.000 0.522 439 G N 0.648 109.508 108.800 0.101 0.000 2.272 439 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.280 439 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.280 439 G C 0.359 175.314 174.900 0.092 0.000 1.067 439 G CA 0.018 45.156 45.100 0.064 0.000 0.902 439 G HN 0.641 nan 8.290 nan 0.000 0.500 440 A N -0.207 122.688 122.820 0.125 0.000 2.448 440 A HA 0.726 5.046 4.320 -0.000 0.000 0.239 440 A C 1.088 178.714 177.584 0.070 0.000 1.080 440 A CA 0.912 53.013 52.037 0.108 0.000 0.779 440 A CB 0.398 19.465 19.000 0.113 0.000 1.026 440 A HN 2.121 nan 8.150 nan 0.000 0.499 441 S N -0.292 115.439 115.700 0.052 0.000 2.651 441 S HA 0.295 4.765 4.470 -0.000 0.000 0.291 441 S C 0.915 175.523 174.600 0.013 0.000 1.141 441 S CA -0.208 58.013 58.200 0.034 0.000 1.027 441 S CB 0.848 64.068 63.200 0.032 0.000 1.043 441 S HN 0.730 nan 8.310 nan 0.000 0.530 442 C N 1.062 120.362 119.300 -0.001 0.000 2.403 442 C HA -0.061 4.399 4.460 -0.000 0.000 0.282 442 C C 2.573 177.538 174.990 -0.041 0.000 1.297 442 C CA 1.225 60.219 59.018 -0.039 0.000 1.785 442 C CB -1.565 26.162 27.740 -0.023 0.000 1.963 442 C HN 1.073 nan 8.230 nan 0.000 0.507 443 E N 0.757 120.953 120.200 -0.008 0.000 2.112 443 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 443 E C 1.418 178.014 176.600 -0.006 0.000 0.979 443 E CA 0.960 57.358 56.400 -0.003 0.000 0.814 443 E CB -0.039 29.671 29.700 0.017 0.000 0.762 443 E HN 0.537 nan 8.360 nan 0.000 0.460 444 D N 0.808 121.211 120.400 0.006 0.000 2.084 444 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 444 D C 2.043 178.351 176.300 0.013 0.000 0.990 444 D CA 1.104 55.113 54.000 0.014 0.000 0.826 444 D CB -0.284 40.535 40.800 0.031 0.000 0.971 444 D HN 0.285 nan 8.370 nan 0.000 0.453 445 I N 1.190 121.763 120.570 0.005 0.000 2.208 445 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 445 I C 2.404 178.517 176.117 -0.007 0.000 1.097 445 I CA 1.159 62.467 61.300 0.014 0.000 1.363 445 I CB -0.271 37.673 38.000 -0.093 0.000 1.051 445 I HN -0.071 nan 8.210 nan 0.000 0.413 446 A N 0.514 123.292 122.820 -0.070 0.000 2.070 446 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 446 A C 2.288 179.846 177.584 -0.043 0.000 1.159 446 A CA 1.302 53.284 52.037 -0.092 0.000 0.656 446 A CB -0.459 18.483 19.000 -0.096 0.000 0.800 446 A HN 0.380 nan 8.150 nan 0.000 0.453 447 R N -0.969 119.524 120.500 -0.011 0.000 2.312 447 R HA 0.176 4.516 4.340 -0.000 0.000 0.205 447 R C -0.328 175.987 176.300 0.025 0.000 0.904 447 R CA -0.134 55.963 56.100 -0.005 0.000 1.052 447 R CB 0.219 30.512 30.300 -0.013 0.000 1.014 447 R HN 0.285 nan 8.270 nan 0.000 0.503 448 V N 1.640 121.595 119.914 0.067 0.000 2.521 448 V HA -0.056 4.064 4.120 -0.000 0.000 0.286 448 V C 0.594 176.761 176.094 0.121 0.000 1.034 448 V CA -0.566 61.769 62.300 0.058 0.000 1.045 448 V CB 0.994 32.846 31.823 0.049 0.000 0.974 448 V HN 0.330 nan 8.190 nan 0.000 0.480 449 C N 7.446 126.765 119.300 0.031 0.000 2.651 449 C HA 0.285 4.745 4.460 -0.000 0.000 0.410 449 C C 0.323 175.331 174.990 0.029 0.000 1.372 449 C CA -0.264 58.786 59.018 0.054 0.000 1.707 449 C CB -1.565 26.180 27.740 0.009 0.000 2.501 449 C HN 0.894 nan 8.230 nan 0.000 0.598 450 H N 3.620 122.696 119.070 0.011 0.000 2.457 450 H HA 0.544 5.100 4.556 -0.000 0.000 0.335 450 H C 0.503 175.856 175.328 0.042 0.000 1.115 450 H CA 0.462 56.526 56.048 0.027 0.000 1.219 450 H CB 1.425 31.207 29.762 0.034 0.000 1.471 450 H HN 0.935 nan 8.280 nan 0.000 0.491 451 A N 2.598 125.496 122.820 0.130 0.000 2.540 451 A HA 0.088 4.408 4.320 -0.000 0.000 0.239 451 A C -0.327 177.339 177.584 0.137 0.000 1.061 451 A CA 0.302 52.402 52.037 0.105 0.000 0.758 451 A CB -0.466 18.567 19.000 0.056 0.000 0.991 451 A HN 0.879 nan 8.150 nan 0.000 0.502 452 H N 3.003 122.104 119.070 0.052 0.000 2.459 452 H HA 0.631 5.187 4.556 -0.000 0.000 0.332 452 H C -2.353 173.002 175.328 0.044 0.000 1.094 452 H CA -1.512 54.566 56.048 0.049 0.000 1.224 452 H CB 1.312 31.097 29.762 0.037 0.000 1.449 452 H HN 0.555 nan 8.280 nan 0.000 0.484 453 P HA 0.284 nan 4.420 nan 0.000 0.304 453 P C -1.438 175.755 177.300 -0.179 0.000 1.360 453 P CA -0.642 62.101 63.100 -0.595 0.000 0.869 453 P CB 1.763 33.059 31.700 -0.674 0.000 0.988 454 T N -0.986 113.523 114.554 -0.076 0.000 2.900 454 T HA 0.346 4.696 4.350 -0.000 0.000 0.303 454 T C 1.171 175.924 174.700 0.088 0.000 1.142 454 T CA -0.903 61.212 62.100 0.024 0.000 1.007 454 T CB 0.945 69.850 68.868 0.062 0.000 1.156 454 T HN 0.103 nan 8.240 nan 0.000 0.490 455 L N 1.526 122.825 121.223 0.127 0.000 2.127 455 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 455 L C 3.009 180.029 176.870 0.250 0.000 1.089 455 L CA 1.693 56.682 54.840 0.248 0.000 0.757 455 L CB -0.694 41.480 42.059 0.191 0.000 0.899 455 L HN 0.960 nan 8.230 nan 0.000 0.434 456 S N -0.670 115.137 115.700 0.179 0.000 2.469 456 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 456 S C 1.591 176.242 174.600 0.084 0.000 0.998 456 S CA 1.024 59.346 58.200 0.203 0.000 0.957 456 S CB -0.351 63.020 63.200 0.284 0.000 0.764 456 S HN 0.524 nan 8.310 nan 0.000 0.514 457 E N 1.477 121.687 120.200 0.017 0.000 2.204 457 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 457 E C 2.334 178.756 176.600 -0.297 0.000 0.989 457 E CA 0.849 57.150 56.400 -0.164 0.000 0.824 457 E CB -0.384 29.285 29.700 -0.052 0.000 0.756 457 E HN 0.767 nan 8.360 nan 0.000 0.477 458 A N 0.998 123.734 122.820 -0.140 0.000 1.933 458 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 458 A C 1.920 179.391 177.584 -0.187 0.000 1.175 458 A CA 0.947 52.855 52.037 -0.215 0.000 0.628 458 A CB -0.577 18.287 19.000 -0.226 0.000 0.814 458 A HN 0.331 nan 8.150 nan 0.000 0.444 459 F N 0.456 120.284 119.950 -0.203 0.000 2.186 459 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 459 F C 2.290 177.949 175.800 -0.235 0.000 1.090 459 F CA 1.676 59.587 58.000 -0.149 0.000 1.307 459 F CB -0.276 38.692 39.000 -0.055 0.000 1.019 459 F HN 0.197 nan 8.300 nan 0.000 0.489 460 R N 0.447 120.691 120.500 -0.426 0.000 2.070 460 R HA -0.149 4.191 4.340 -0.000 0.000 0.233 460 R C 2.184 178.209 176.300 -0.458 0.000 1.137 460 R CA 1.844 57.601 56.100 -0.571 0.000 0.945 460 R CB -0.407 29.437 30.300 -0.760 0.000 0.845 460 R HN 0.269 nan 8.270 nan 0.000 0.430 461 E N 0.082 119.965 120.200 -0.528 0.000 2.153 461 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 461 E C 1.821 178.238 176.600 -0.304 0.000 0.988 461 E CA 1.186 57.256 56.400 -0.550 0.000 0.811 461 E CB -0.085 28.840 29.700 -1.291 0.000 0.746 461 E HN 0.465 nan 8.360 nan 0.000 0.466 462 A N 1.691 124.354 122.820 -0.262 0.000 1.930 462 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 462 A C 1.965 179.461 177.584 -0.146 0.000 1.175 462 A CA 1.022 52.997 52.037 -0.104 0.000 0.627 462 A CB -0.315 18.640 19.000 -0.075 0.000 0.815 462 A HN 0.141 nan 8.150 nan 0.000 0.443 463 N N -0.325 118.203 118.700 -0.286 0.000 2.171 463 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 463 N C 1.675 177.110 175.510 -0.125 0.000 1.021 463 N CA 1.397 54.298 53.050 -0.248 0.000 0.854 463 N CB -0.267 37.990 38.487 -0.383 0.000 0.994 463 N HN 0.398 nan 8.380 nan 0.000 0.426 464 L N 1.596 122.741 121.223 -0.130 0.000 2.083 464 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 464 L C 2.193 179.095 176.870 0.052 0.000 1.083 464 L CA 1.435 56.248 54.840 -0.045 0.000 0.752 464 L CB -0.795 41.210 42.059 -0.090 0.000 0.899 464 L HN 0.058 nan 8.230 nan 0.000 0.433 465 A N -0.638 122.207 122.820 0.041 0.000 1.933 465 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 465 A C 2.422 180.050 177.584 0.072 0.000 1.175 465 A CA 1.756 53.851 52.037 0.096 0.000 0.628 465 A CB -1.042 18.029 19.000 0.120 0.000 0.814 465 A HN 0.558 nan 8.150 nan 0.000 0.444 466 A N -1.301 121.542 122.820 0.040 0.000 1.929 466 A HA 0.014 4.333 4.320 -0.000 0.000 0.216 466 A C 2.443 180.052 177.584 0.041 0.000 1.176 466 A CA 1.932 53.992 52.037 0.038 0.000 0.628 466 A CB -0.758 18.256 19.000 0.024 0.000 0.816 466 A HN 0.489 nan 8.150 nan 0.000 0.444 467 S N -1.667 114.062 115.700 0.048 0.000 2.329 467 S HA -0.060 4.410 4.470 -0.000 0.000 0.215 467 S C 1.690 176.366 174.600 0.126 0.000 1.031 467 S CA 1.466 59.707 58.200 0.070 0.000 0.985 467 S CB -0.402 62.832 63.200 0.056 0.000 0.917 467 S HN 0.556 nan 8.310 nan 0.000 0.441 468 F N 0.861 120.800 119.950 -0.018 0.000 2.416 468 F HA 0.309 4.836 4.527 -0.000 0.000 0.296 468 F C 1.617 177.414 175.800 -0.005 0.000 1.099 468 F CA 1.316 59.309 58.000 -0.012 0.000 1.427 468 F CB 0.134 39.125 39.000 -0.016 0.000 1.079 468 F HN 0.436 nan 8.300 nan 0.000 0.536 469 G N 0.649 109.469 108.800 0.034 0.000 2.284 469 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 469 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 469 G C 0.314 175.235 174.900 0.035 0.000 1.009 469 G CA 0.043 45.108 45.100 -0.059 0.000 0.625 469 G HN 0.397 nan 8.290 nan 0.000 0.501 470 K N 0.552 121.065 120.400 0.189 0.000 2.435 470 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 470 K C 0.165 176.922 176.600 0.263 0.000 0.954 470 K CA -0.151 56.270 56.287 0.223 0.000 0.820 470 K CB 2.257 34.899 32.500 0.237 0.000 1.292 470 K HN 0.384 nan 8.250 nan 0.000 0.436 471 S N 0.770 116.600 115.700 0.216 0.000 2.718 471 S HA 0.401 4.871 4.470 -0.000 0.000 0.292 471 S C 0.933 175.617 174.600 0.139 0.000 1.125 471 S CA -0.768 57.529 58.200 0.162 0.000 1.013 471 S CB 0.519 63.873 63.200 0.258 0.000 1.192 471 S HN 0.456 nan 8.310 nan 0.000 0.535 472 I N 0.857 121.473 120.570 0.076 0.000 2.628 472 I HA 0.077 4.247 4.170 -0.000 0.000 0.255 472 I C 1.153 177.357 176.117 0.146 0.000 1.119 472 I CA 0.732 62.070 61.300 0.063 0.000 1.448 472 I CB -1.133 36.859 38.000 -0.014 0.000 1.133 472 I HN 0.642 nan 8.210 nan 0.000 0.438 473 N N -0.143 118.714 118.700 0.262 0.000 2.276 473 N HA 0.106 4.846 4.740 -0.000 0.000 0.212 473 N C -0.299 175.512 175.510 0.501 0.000 1.127 473 N CA 0.151 53.422 53.050 0.368 0.000 0.834 473 N CB 1.025 39.756 38.487 0.406 0.000 1.014 473 N HN 0.128 nan 8.380 nan 0.000 0.491 474 F N 0.000 120.107 119.950 0.261 0.000 2.286 474 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 474 F CA 0.000 58.060 58.000 0.100 0.000 1.383 474 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574