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 3o0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.714 177.584 0.217 0.000 1.274 1 A CA 0.000 52.180 52.037 0.238 0.000 0.836 1 A CB 0.000 19.230 19.000 0.383 0.000 0.831 2 E N 2.219 122.513 120.200 0.157 0.000 2.217 2 E HA 0.381 4.727 4.350 -0.007 0.000 0.279 2 E C 0.587 177.278 176.600 0.150 0.000 1.068 2 E CA 0.075 56.564 56.400 0.147 0.000 0.882 2 E CB 0.204 29.966 29.700 0.104 0.000 1.039 2 E HN 0.740 nan 8.360 nan 0.000 0.418 3 I N 2.312 122.990 120.570 0.180 0.000 4.139 3 I HA 0.348 4.514 4.170 -0.007 0.000 0.335 3 I C -0.588 175.661 176.117 0.219 0.000 1.327 3 I CA -0.471 60.934 61.300 0.176 0.000 1.112 3 I CB 0.433 38.541 38.000 0.180 0.000 1.058 3 I HN 0.361 nan 8.210 nan 0.000 0.396 4 Y N 1.528 121.863 120.300 0.058 0.000 2.513 4 Y HA 0.605 5.151 4.550 -0.008 0.000 0.340 4 Y C -1.671 174.254 175.900 0.041 0.000 1.055 4 Y CA -1.098 57.025 58.100 0.039 0.000 1.020 4 Y CB 1.540 40.015 38.460 0.026 0.000 1.301 4 Y HN 0.058 nan 8.280 nan 0.000 0.453 5 N N 5.378 123.781 118.700 -0.495 0.000 2.812 5 N HA 0.248 4.983 4.740 -0.007 0.000 0.262 5 N C -2.172 173.062 175.510 -0.460 0.000 1.241 5 N CA -0.360 52.502 53.050 -0.314 0.000 0.854 5 N CB 1.256 39.677 38.487 -0.110 0.000 1.506 5 N HN 0.803 nan 8.380 nan 0.000 0.576 6 K N 1.854 122.001 120.400 -0.423 0.000 2.557 6 K HA 0.222 4.537 4.320 -0.007 0.000 0.257 6 K C -1.186 175.392 176.600 -0.037 0.000 0.933 6 K CA -0.348 55.781 56.287 -0.262 0.000 0.820 6 K CB 0.982 33.243 32.500 -0.398 0.000 1.330 6 K HN 0.358 nan 8.250 nan 0.000 0.432 7 D N 2.189 122.583 120.400 -0.010 0.000 2.708 7 D HA -0.177 4.459 4.640 -0.007 0.000 0.236 7 D C 0.315 176.646 176.300 0.053 0.000 1.146 7 D CA 1.775 55.794 54.000 0.032 0.000 0.662 7 D CB -1.419 39.414 40.800 0.055 0.000 1.059 7 D HN 1.080 nan 8.370 nan 0.000 0.428 8 G N 0.484 109.310 108.800 0.042 0.000 2.350 8 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.298 8 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.298 8 G C -0.124 174.830 174.900 0.089 0.000 1.037 8 G CA 0.473 45.608 45.100 0.059 0.000 1.074 8 G HN 0.706 nan 8.290 nan 0.000 0.511 9 N N -0.279 118.491 118.700 0.118 0.000 2.478 9 N HA 0.527 5.263 4.740 -0.007 0.000 0.291 9 N C -0.541 175.097 175.510 0.214 0.000 1.090 9 N CA -0.705 52.445 53.050 0.166 0.000 0.911 9 N CB 1.096 39.698 38.487 0.192 0.000 1.546 9 N HN 0.596 nan 8.380 nan 0.000 0.500 10 K N 0.897 121.409 120.400 0.186 0.000 2.318 10 K HA 0.780 5.095 4.320 -0.007 0.000 0.249 10 K C -1.374 175.353 176.600 0.211 0.000 0.942 10 K CA -0.889 55.518 56.287 0.201 0.000 0.808 10 K CB 2.081 34.655 32.500 0.124 0.000 1.189 10 K HN 0.096 nan 8.250 nan 0.000 0.428 11 V N 2.043 122.099 119.914 0.237 0.000 2.443 11 V HA 0.180 4.296 4.120 -0.007 0.000 0.293 11 V C -1.157 175.069 176.094 0.221 0.000 1.021 11 V CA -0.726 61.695 62.300 0.202 0.000 0.848 11 V CB 1.550 33.448 31.823 0.124 0.000 0.998 11 V HN 0.906 nan 8.190 nan 0.000 0.424 12 D N 4.527 125.078 120.400 0.252 0.000 2.329 12 D HA 0.343 4.978 4.640 -0.007 0.000 0.232 12 D C -0.931 175.586 176.300 0.361 0.000 1.088 12 D CA -0.361 53.801 54.000 0.270 0.000 0.835 12 D CB 1.925 42.862 40.800 0.227 0.000 1.078 12 D HN 0.383 nan 8.370 nan 0.000 0.495 13 L N 6.660 128.081 121.223 0.331 0.000 2.272 13 L HA 0.392 4.727 4.340 -0.007 0.000 0.289 13 L C -1.368 175.700 176.870 0.331 0.000 1.032 13 L CA -0.566 54.477 54.840 0.339 0.000 0.810 13 L CB 0.579 42.833 42.059 0.324 0.000 1.205 13 L HN 0.318 nan 8.230 nan 0.000 0.422 14 Y N 2.954 123.255 120.300 0.002 0.000 2.545 14 Y HA 1.005 5.552 4.550 -0.007 0.000 0.348 14 Y C -0.154 175.339 175.900 -0.680 0.000 1.002 14 Y CA -0.666 57.143 58.100 -0.485 0.000 1.039 14 Y CB 1.710 40.003 38.460 -0.278 0.000 1.271 14 Y HN 0.738 nan 8.280 nan 0.000 0.467 15 G N 1.488 109.577 108.800 -1.184 0.000 2.550 15 G HA2 0.611 4.567 3.960 -0.007 0.000 0.293 15 G HA3 0.611 4.567 3.960 -0.007 0.000 0.293 15 G C -2.267 172.446 174.900 -0.313 0.000 1.402 15 G CA -1.320 43.453 45.100 -0.545 0.000 0.784 15 G HN 0.991 nan 8.290 nan 0.000 0.482 16 K N -1.672 118.740 120.400 0.020 0.000 2.562 16 K HA 0.733 5.049 4.320 -0.007 0.000 0.267 16 K C -1.372 175.276 176.600 0.079 0.000 0.938 16 K CA -0.897 55.434 56.287 0.073 0.000 0.840 16 K CB 2.093 34.591 32.500 -0.004 0.000 1.390 16 K HN 1.372 nan 8.250 nan 0.000 0.428 17 A N 2.113 124.996 122.820 0.105 0.000 2.293 17 A HA 0.522 4.837 4.320 -0.007 0.000 0.312 17 A C -0.931 176.604 177.584 -0.081 0.000 1.309 17 A CA -0.734 51.311 52.037 0.014 0.000 0.839 17 A CB 0.932 19.993 19.000 0.101 0.000 1.155 17 A HN 0.380 nan 8.150 nan 0.000 0.501 18 V N 2.864 122.594 119.914 -0.308 0.000 2.311 18 V HA 0.520 4.635 4.120 -0.007 0.000 0.275 18 V C 1.001 176.970 176.094 -0.208 0.000 1.022 18 V CA -0.249 61.868 62.300 -0.305 0.000 0.830 18 V CB 1.238 32.706 31.823 -0.592 0.000 1.012 18 V HN 0.988 nan 8.190 nan 0.000 0.452 19 G N 4.680 113.425 108.800 -0.092 0.000 2.364 19 G HA2 0.525 4.481 3.960 -0.007 0.000 0.267 19 G HA3 0.525 4.481 3.960 -0.007 0.000 0.267 19 G C -1.061 173.826 174.900 -0.023 0.000 1.233 19 G CA -0.076 44.997 45.100 -0.045 0.000 0.885 19 G HN 0.553 nan 8.290 nan 0.000 0.490 20 L N 1.968 123.197 121.223 0.010 0.000 2.493 20 L HA 0.632 4.968 4.340 -0.007 0.000 0.265 20 L C -1.143 175.752 176.870 0.043 0.000 0.954 20 L CA -0.858 54.017 54.840 0.057 0.000 0.844 20 L CB 2.307 44.430 42.059 0.108 0.000 1.302 20 L HN 0.699 nan 8.230 nan 0.000 0.405 21 H N 2.866 121.957 119.070 0.036 0.000 2.679 21 H HA 0.640 5.192 4.556 -0.008 0.000 0.360 21 H C -1.619 173.724 175.328 0.024 0.000 1.105 21 H CA -0.435 55.550 56.048 -0.106 0.000 1.196 21 H CB 1.425 31.048 29.762 -0.231 0.000 1.636 21 H HN 0.493 nan 8.280 nan 0.000 0.531 22 Y N 3.715 123.839 120.300 -0.293 0.000 2.360 22 Y HA 0.341 4.888 4.550 -0.006 0.000 0.337 22 Y C -0.932 174.798 175.900 -0.282 0.000 1.039 22 Y CA -1.182 56.847 58.100 -0.118 0.000 1.109 22 Y CB 0.834 39.273 38.460 -0.034 0.000 1.201 22 Y HN 0.504 nan 8.280 nan 0.000 0.458 23 F N 1.358 121.480 119.950 0.287 0.000 2.477 23 F HA 0.630 5.153 4.527 -0.008 0.000 0.335 23 F C -0.026 175.814 175.800 0.066 0.000 1.130 23 F CA -0.381 57.719 58.000 0.166 0.000 0.948 23 F CB 1.899 40.949 39.000 0.083 0.000 1.154 23 F HN 0.248 nan 8.300 nan 0.000 0.439 24 S N 1.777 117.614 115.700 0.228 0.000 2.579 24 S HA 0.352 4.818 4.470 -0.007 0.000 0.272 24 S C -1.036 173.637 174.600 0.121 0.000 1.141 24 S CA -1.171 57.107 58.200 0.130 0.000 0.843 24 S CB 2.286 65.542 63.200 0.094 0.000 1.122 24 S HN 0.517 nan 8.310 nan 0.000 0.468 25 K N 0.894 121.347 120.400 0.087 0.000 2.382 25 K HA 0.415 4.731 4.320 -0.007 0.000 0.275 25 K C 0.985 177.626 176.600 0.070 0.000 1.009 25 K CA 1.176 57.509 56.287 0.076 0.000 0.970 25 K CB -0.035 32.502 32.500 0.062 0.000 0.934 25 K HN 0.938 nan 8.250 nan 0.000 0.479 26 G N 3.057 111.895 108.800 0.065 0.000 2.552 26 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.265 26 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.265 26 G C 0.412 175.346 174.900 0.056 0.000 1.234 26 G CA 0.251 45.384 45.100 0.055 0.000 0.944 26 G HN 0.833 nan 8.290 nan 0.000 0.568 27 N N 2.247 120.974 118.700 0.044 0.000 2.512 27 N HA 0.095 4.830 4.740 -0.007 0.000 0.183 27 N C 1.928 177.462 175.510 0.040 0.000 1.073 27 N CA 2.057 55.130 53.050 0.037 0.000 0.911 27 N CB -0.221 38.282 38.487 0.026 0.000 0.964 27 N HN 2.351 nan 8.380 nan 0.000 0.447 28 G N 1.090 109.919 108.800 0.048 0.000 2.148 28 G HA2 -0.343 3.612 3.960 -0.007 0.000 0.254 28 G HA3 -0.343 3.612 3.960 -0.007 0.000 0.254 28 G C 0.628 175.550 174.900 0.036 0.000 0.981 28 G CA 0.557 45.687 45.100 0.051 0.000 0.670 28 G HN 0.452 nan 8.290 nan 0.000 0.528 29 E N -0.415 119.803 120.200 0.030 0.000 2.204 29 E HA -0.055 4.291 4.350 -0.007 0.000 0.194 29 E C 1.941 178.555 176.600 0.023 0.000 0.989 29 E CA 1.105 57.517 56.400 0.020 0.000 0.824 29 E CB -0.020 29.692 29.700 0.020 0.000 0.756 29 E HN 0.458 nan 8.360 nan 0.000 0.477 30 N N -0.072 118.649 118.700 0.035 0.000 2.276 30 N HA -0.013 4.722 4.740 -0.007 0.000 0.212 30 N C -0.780 174.758 175.510 0.048 0.000 1.127 30 N CA -0.079 52.995 53.050 0.042 0.000 0.834 30 N CB 0.420 38.938 38.487 0.052 0.000 1.014 30 N HN 0.026 nan 8.380 nan 0.000 0.491 31 S N -1.623 114.103 115.700 0.043 0.000 2.730 31 S HA 0.165 4.631 4.470 -0.007 0.000 0.284 31 S C 0.942 175.576 174.600 0.056 0.000 1.153 31 S CA -0.718 57.516 58.200 0.056 0.000 0.995 31 S CB 0.585 63.817 63.200 0.052 0.000 1.058 31 S HN 0.215 nan 8.310 nan 0.000 0.552 32 Y N 1.094 121.346 120.300 -0.080 0.000 2.163 32 Y HA 0.172 4.719 4.550 -0.006 0.000 0.288 32 Y C 2.138 177.954 175.900 -0.140 0.000 1.136 32 Y CA 2.076 60.094 58.100 -0.137 0.000 1.147 32 Y CB -0.911 37.391 38.460 -0.263 0.000 0.987 32 Y HN 0.770 nan 8.280 nan 0.000 0.509 33 G N -1.286 107.409 108.800 -0.174 0.000 2.709 33 G HA2 0.414 4.370 3.960 -0.007 0.000 0.208 33 G HA3 0.414 4.370 3.960 -0.007 0.000 0.208 33 G C 0.568 175.553 174.900 0.142 0.000 1.129 33 G CA 0.443 45.459 45.100 -0.140 0.000 0.793 33 G HN 0.917 nan 8.290 nan 0.000 0.524 34 G N -0.411 108.450 108.800 0.101 0.000 2.526 34 G HA2 0.114 4.069 3.960 -0.007 0.000 0.250 34 G HA3 0.114 4.069 3.960 -0.007 0.000 0.250 34 G C -1.088 173.906 174.900 0.158 0.000 1.289 34 G CA -0.083 45.085 45.100 0.114 0.000 0.947 34 G HN 0.991 nan 8.290 nan 0.000 0.517 35 N N -0.281 118.471 118.700 0.087 0.000 2.452 35 N HA 0.740 5.475 4.740 -0.007 0.000 0.277 35 N C 0.086 175.554 175.510 -0.069 0.000 1.078 35 N CA 1.652 54.734 53.050 0.054 0.000 0.947 35 N CB 1.575 40.107 38.487 0.075 0.000 1.655 35 N HN 2.531 nan 8.380 nan 0.000 0.490 36 G N 1.684 110.343 108.800 -0.235 0.000 2.316 36 G HA2 0.012 3.967 3.960 -0.007 0.000 0.349 36 G HA3 0.012 3.967 3.960 -0.007 0.000 0.349 36 G C -1.681 172.622 174.900 -0.995 0.000 1.274 36 G CA -0.709 44.101 45.100 -0.484 0.000 1.018 36 G HN 0.715 nan 8.290 nan 0.000 0.486 37 D N 0.092 120.058 120.400 -0.725 0.000 2.425 37 D HA 0.535 5.171 4.640 -0.007 0.000 0.247 37 D C 1.243 177.302 176.300 -0.402 0.000 1.147 37 D CA 0.048 53.723 54.000 -0.542 0.000 0.879 37 D CB 0.560 41.214 40.800 -0.243 0.000 1.179 37 D HN 0.290 nan 8.370 nan 0.000 0.456 38 M N 1.891 121.275 119.600 -0.361 0.000 2.410 38 M HA 0.078 4.554 4.480 -0.007 0.000 0.376 38 M C -0.009 176.243 176.300 -0.079 0.000 1.051 38 M CA -0.234 54.862 55.300 -0.340 0.000 0.949 38 M CB -0.368 31.786 32.600 -0.743 0.000 1.577 38 M HN 0.229 nan 8.290 nan 0.000 0.560 39 T N 2.991 117.519 114.554 -0.044 0.000 2.891 39 T HA 0.080 4.426 4.350 -0.007 0.000 0.296 39 T C -0.414 174.354 174.700 0.112 0.000 1.025 39 T CA 0.917 63.026 62.100 0.015 0.000 1.149 39 T CB -0.289 68.565 68.868 -0.024 0.000 1.007 39 T HN 0.398 nan 8.240 nan 0.000 0.528 40 Y N -0.028 120.268 120.300 -0.006 0.000 2.655 40 Y HA 0.774 5.319 4.550 -0.008 0.000 0.336 40 Y C -0.887 175.057 175.900 0.072 0.000 1.154 40 Y CA -1.834 56.281 58.100 0.025 0.000 1.055 40 Y CB 0.888 39.343 38.460 -0.008 0.000 1.295 40 Y HN 0.728 nan 8.280 nan 0.000 0.465 41 A N 2.072 124.975 122.820 0.137 0.000 2.469 41 A HA 0.959 5.274 4.320 -0.007 0.000 0.299 41 A C -1.282 176.501 177.584 0.331 0.000 1.098 41 A CA -1.219 50.888 52.037 0.117 0.000 0.737 41 A CB 1.874 20.955 19.000 0.135 0.000 1.312 41 A HN 0.690 nan 8.150 nan 0.000 0.414 42 R N -0.100 120.550 120.500 0.249 0.000 2.686 42 R HA 0.702 5.037 4.340 -0.007 0.000 0.283 42 R C -2.016 174.380 176.300 0.160 0.000 0.978 42 R CA -0.668 55.555 56.100 0.205 0.000 0.897 42 R CB 1.815 32.197 30.300 0.136 0.000 1.192 42 R HN 0.617 nan 8.270 nan 0.000 0.457 43 L N -0.020 121.258 121.223 0.092 0.000 2.409 43 L HA 0.860 5.196 4.340 -0.007 0.000 0.262 43 L C -0.639 175.970 176.870 -0.435 0.000 0.992 43 L CA -0.112 54.725 54.840 -0.005 0.000 0.817 43 L CB 2.467 44.744 42.059 0.364 0.000 1.350 43 L HN 0.796 nan 8.230 nan 0.000 0.411 44 G N 2.067 110.495 108.800 -0.621 0.000 2.547 44 G HA2 0.551 4.507 3.960 -0.007 0.000 0.291 44 G HA3 0.551 4.507 3.960 -0.007 0.000 0.291 44 G C -2.040 172.511 174.900 -0.582 0.000 1.471 44 G CA -0.386 44.184 45.100 -0.884 0.000 0.798 44 G HN 0.759 nan 8.290 nan 0.000 0.504 45 F N -0.905 119.014 119.950 -0.053 0.000 2.576 45 F HA 0.883 5.406 4.527 -0.007 0.000 0.313 45 F C -0.654 175.343 175.800 0.327 0.000 1.078 45 F CA -1.504 56.603 58.000 0.178 0.000 0.921 45 F CB 2.187 41.293 39.000 0.178 0.000 1.232 45 F HN 0.333 nan 8.300 nan 0.000 0.459 46 K N 1.947 122.692 120.400 0.575 0.000 2.413 46 K HA 0.652 4.968 4.320 -0.007 0.000 0.257 46 K C -0.602 176.226 176.600 0.380 0.000 0.946 46 K CA -0.919 55.597 56.287 0.382 0.000 0.823 46 K CB 2.119 34.761 32.500 0.237 0.000 1.109 46 K HN 1.068 nan 8.250 nan 0.000 0.427 47 G N 1.840 110.858 108.800 0.363 0.000 2.482 47 G HA2 0.451 4.407 3.960 -0.007 0.000 0.317 47 G HA3 0.451 4.407 3.960 -0.007 0.000 0.317 47 G C -1.372 173.673 174.900 0.241 0.000 1.241 47 G CA -0.270 44.990 45.100 0.267 0.000 0.967 47 G HN 0.560 nan 8.290 nan 0.000 0.482 48 E N -0.005 120.314 120.200 0.198 0.000 2.304 48 E HA 0.518 4.863 4.350 -0.007 0.000 0.277 48 E C -1.534 175.161 176.600 0.158 0.000 0.898 48 E CA -0.613 55.903 56.400 0.193 0.000 0.764 48 E CB 2.410 32.204 29.700 0.158 0.000 1.216 48 E HN 0.445 nan 8.360 nan 0.000 0.419 49 T N 2.872 117.519 114.554 0.156 0.000 2.861 49 T HA 0.229 4.574 4.350 -0.007 0.000 0.287 49 T C -1.052 173.719 174.700 0.118 0.000 1.003 49 T CA -0.655 61.520 62.100 0.126 0.000 0.977 49 T CB 1.385 70.319 68.868 0.110 0.000 0.996 49 T HN 0.330 nan 8.240 nan 0.000 0.448 50 Q N 4.983 124.841 119.800 0.098 0.000 2.369 50 Q HA 0.270 4.605 4.340 -0.007 0.000 0.247 50 Q C 1.092 177.141 176.000 0.083 0.000 1.083 50 Q CA -0.006 55.851 55.803 0.090 0.000 0.905 50 Q CB 0.770 29.552 28.738 0.074 0.000 1.305 50 Q HN 0.760 nan 8.270 nan 0.000 0.465 51 I N 1.696 122.320 120.570 0.089 0.000 2.406 51 I HA -0.238 3.928 4.170 -0.007 0.000 0.249 51 I C 0.579 176.738 176.117 0.069 0.000 1.122 51 I CA 0.959 62.303 61.300 0.074 0.000 1.431 51 I CB 0.105 38.149 38.000 0.073 0.000 1.087 51 I HN 0.572 nan 8.210 nan 0.000 0.424 52 N N -2.820 115.930 118.700 0.084 0.000 3.441 52 N HA 0.001 4.736 4.740 -0.007 0.000 0.313 52 N C 0.379 175.946 175.510 0.095 0.000 1.526 52 N CA -0.047 53.052 53.050 0.082 0.000 0.871 52 N CB 0.458 38.992 38.487 0.079 0.000 1.779 52 N HN -0.255 nan 8.380 nan 0.000 0.529 53 S N -1.456 114.298 115.700 0.090 0.000 2.402 53 S HA -0.149 4.316 4.470 -0.007 0.000 0.233 53 S C 0.234 174.894 174.600 0.100 0.000 1.030 53 S CA 2.016 60.265 58.200 0.082 0.000 1.003 53 S CB -0.629 62.613 63.200 0.070 0.000 0.813 53 S HN 0.550 nan 8.310 nan 0.000 0.477 54 D N -0.423 120.070 120.400 0.155 0.000 2.525 54 D HA 0.189 4.825 4.640 -0.007 0.000 0.248 54 D C 0.181 176.651 176.300 0.283 0.000 1.000 54 D CA -0.089 54.029 54.000 0.197 0.000 0.923 54 D CB -0.348 40.613 40.800 0.269 0.000 1.101 54 D HN 0.316 nan 8.370 nan 0.000 0.493 55 L N 1.788 123.182 121.223 0.284 0.000 2.367 55 L HA 0.262 4.598 4.340 -0.007 0.000 0.275 55 L C -0.545 176.430 176.870 0.174 0.000 1.129 55 L CA 0.642 55.621 54.840 0.232 0.000 0.839 55 L CB 1.039 43.165 42.059 0.113 0.000 1.133 55 L HN -0.197 nan 8.230 nan 0.000 0.453 56 T N 4.078 118.749 114.554 0.196 0.000 2.879 56 T HA 0.658 5.004 4.350 -0.007 0.000 0.290 56 T C -0.042 174.811 174.700 0.255 0.000 0.993 56 T CA -0.480 61.737 62.100 0.196 0.000 0.975 56 T CB 1.469 70.445 68.868 0.180 0.000 0.981 56 T HN 0.805 nan 8.240 nan 0.000 0.439 57 G N 2.003 110.936 108.800 0.221 0.000 2.389 57 G HA2 0.703 4.659 3.960 -0.007 0.000 0.328 57 G HA3 0.703 4.659 3.960 -0.007 0.000 0.328 57 G C -1.314 173.768 174.900 0.302 0.000 1.133 57 G CA -0.746 44.480 45.100 0.209 0.000 0.891 57 G HN 0.761 nan 8.290 nan 0.000 0.485 58 Y N -0.944 119.435 120.300 0.132 0.000 2.571 58 Y HA 0.805 5.351 4.550 -0.007 0.000 0.341 58 Y C -0.093 175.899 175.900 0.153 0.000 1.076 58 Y CA -1.322 56.866 58.100 0.146 0.000 1.029 58 Y CB 1.584 40.139 38.460 0.159 0.000 1.308 58 Y HN 0.898 nan 8.280 nan 0.000 0.461 59 G N 1.314 110.254 108.800 0.234 0.000 2.718 59 G HA2 0.539 4.495 3.960 -0.007 0.000 0.295 59 G HA3 0.539 4.495 3.960 -0.007 0.000 0.295 59 G C -2.473 172.438 174.900 0.018 0.000 1.421 59 G CA -0.960 44.192 45.100 0.088 0.000 0.902 59 G HN 0.896 nan 8.290 nan 0.000 0.501 60 Q N -0.303 119.260 119.800 -0.394 0.000 2.386 60 Q HA 0.547 4.883 4.340 -0.007 0.000 0.274 60 Q C -2.402 173.190 176.000 -0.680 0.000 1.011 60 Q CA -0.929 54.528 55.803 -0.577 0.000 0.867 60 Q CB 2.803 31.170 28.738 -0.618 0.000 1.409 60 Q HN 0.720 nan 8.270 nan 0.000 0.395 61 W N 3.025 123.734 121.300 -0.986 0.000 3.274 61 W HA 0.584 5.240 4.660 -0.006 0.000 0.327 61 W C -1.991 174.225 176.519 -0.505 0.000 1.172 61 W CA -0.237 56.652 57.345 -0.761 0.000 1.217 61 W CB 1.652 30.530 29.460 -0.969 0.000 1.376 61 W HN 0.709 nan 8.180 nan 0.000 0.507 62 E N 4.841 124.369 120.200 -1.121 0.000 2.304 62 E HA 0.312 4.658 4.350 -0.007 0.000 0.277 62 E C -2.312 173.639 176.600 -1.082 0.000 0.898 62 E CA -0.773 55.060 56.400 -0.944 0.000 0.764 62 E CB 2.018 31.516 29.700 -0.336 0.000 1.216 62 E HN 0.495 nan 8.360 nan 0.000 0.419 63 Y N 2.921 122.500 120.300 -1.202 0.000 2.485 63 Y HA 0.429 4.974 4.550 -0.007 0.000 0.345 63 Y C -0.986 174.555 175.900 -0.598 0.000 0.998 63 Y CA -0.881 56.672 58.100 -0.913 0.000 1.059 63 Y CB 1.815 39.663 38.460 -1.021 0.000 1.234 63 Y HN 0.608 nan 8.280 nan 0.000 0.461 64 N N 3.951 122.123 118.700 -0.880 0.000 2.476 64 N HA 0.381 5.116 4.740 -0.007 0.000 0.257 64 N C -2.080 173.144 175.510 -0.477 0.000 0.970 64 N CA -0.327 52.436 53.050 -0.479 0.000 0.938 64 N CB 0.446 38.691 38.487 -0.405 0.000 1.144 64 N HN 0.360 nan 8.380 nan 0.000 0.500 65 F N 1.578 121.598 119.950 0.117 0.000 2.415 65 F HA 0.371 4.893 4.527 -0.008 0.000 0.348 65 F C 0.659 176.532 175.800 0.121 0.000 1.119 65 F CA -0.839 57.263 58.000 0.169 0.000 1.069 65 F CB 1.332 40.456 39.000 0.208 0.000 1.124 65 F HN 0.222 nan 8.300 nan 0.000 0.472 66 Q N 1.553 121.494 119.800 0.235 0.000 2.299 66 Q HA 0.285 4.621 4.340 -0.007 0.000 0.246 66 Q C 0.900 176.988 176.000 0.147 0.000 0.935 66 Q CA 0.009 55.910 55.803 0.163 0.000 0.887 66 Q CB 1.631 30.408 28.738 0.064 0.000 1.223 66 Q HN 0.981 nan 8.270 nan 0.000 0.439 67 G N 1.412 110.275 108.800 0.106 0.000 3.126 67 G HA2 -0.105 3.850 3.960 -0.007 0.000 0.224 67 G HA3 -0.105 3.850 3.960 -0.007 0.000 0.224 67 G C 0.604 175.515 174.900 0.017 0.000 1.142 67 G CA -0.115 45.017 45.100 0.053 0.000 0.759 67 G HN 0.603 nan 8.290 nan 0.000 0.550 68 N N 0.587 119.289 118.700 0.004 0.000 2.314 68 N HA 0.059 4.794 4.740 -0.007 0.000 0.200 68 N C -0.224 175.270 175.510 -0.027 0.000 1.135 68 N CA -0.442 52.587 53.050 -0.034 0.000 0.835 68 N CB -0.118 38.320 38.487 -0.081 0.000 0.989 68 N HN 0.009 nan 8.380 nan 0.000 0.478 69 N N 0.140 118.837 118.700 -0.004 0.000 2.472 69 N HA 0.187 4.922 4.740 -0.007 0.000 0.289 69 N C -0.104 175.408 175.510 0.004 0.000 1.156 69 N CA -0.484 52.566 53.050 -0.000 0.000 0.940 69 N CB 1.571 40.066 38.487 0.013 0.000 1.200 69 N HN 0.285 nan 8.380 nan 0.000 0.511 70 S N -0.540 115.161 115.700 0.002 0.000 2.624 70 S HA 0.158 4.624 4.470 -0.007 0.000 0.263 70 S C 0.680 175.286 174.600 0.009 0.000 1.287 70 S CA -0.343 57.859 58.200 0.003 0.000 0.990 70 S CB 0.760 63.960 63.200 0.000 0.000 0.950 70 S HN 0.499 nan 8.310 nan 0.000 0.561 71 E N 0.550 120.754 120.200 0.007 0.000 2.511 71 E HA 0.100 4.445 4.350 -0.007 0.000 0.196 71 E C 1.240 177.846 176.600 0.009 0.000 1.066 71 E CA 0.299 56.704 56.400 0.009 0.000 0.871 71 E CB -0.275 29.428 29.700 0.004 0.000 0.863 71 E HN 0.741 nan 8.360 nan 0.000 0.520 72 G N 0.786 109.590 108.800 0.007 0.000 2.624 72 G HA2 0.186 4.141 3.960 -0.007 0.000 0.217 72 G HA3 0.186 4.141 3.960 -0.007 0.000 0.217 72 G C 1.055 175.960 174.900 0.008 0.000 1.506 72 G CA 0.197 45.300 45.100 0.006 0.000 1.072 72 G HN 0.163 nan 8.290 nan 0.000 0.568 73 A N -0.250 122.573 122.820 0.006 0.000 2.125 73 A HA -0.030 4.285 4.320 -0.007 0.000 0.219 73 A C 1.803 179.391 177.584 0.006 0.000 1.156 73 A CA 2.164 54.205 52.037 0.006 0.000 0.671 73 A CB -0.375 18.627 19.000 0.003 0.000 0.794 73 A HN 0.654 nan 8.150 nan 0.000 0.459 74 D N -0.998 119.406 120.400 0.006 0.000 2.349 74 D HA 0.282 4.917 4.640 -0.007 0.000 0.214 74 D C 1.439 177.746 176.300 0.011 0.000 1.063 74 D CA 0.681 54.683 54.000 0.004 0.000 0.847 74 D CB -0.137 40.662 40.800 -0.003 0.000 0.933 74 D HN 0.279 nan 8.370 nan 0.000 0.513 75 A N 0.792 123.624 122.820 0.020 0.000 2.084 75 A HA -0.210 4.106 4.320 -0.007 0.000 0.221 75 A C 2.096 179.711 177.584 0.051 0.000 1.161 75 A CA 1.239 53.297 52.037 0.034 0.000 0.653 75 A CB -0.289 18.734 19.000 0.037 0.000 0.802 75 A HN 0.174 nan 8.150 nan 0.000 0.457 76 Q N -0.464 119.363 119.800 0.045 0.000 2.319 76 Q HA 0.042 4.377 4.340 -0.007 0.000 0.209 76 Q C -0.103 175.914 176.000 0.027 0.000 0.884 76 Q CA 0.235 56.072 55.803 0.057 0.000 0.938 76 Q CB -0.074 28.699 28.738 0.057 0.000 1.098 76 Q HN 0.575 nan 8.270 nan 0.000 0.517 77 T N 0.865 115.424 114.554 0.008 0.000 2.822 77 T HA 0.193 4.539 4.350 -0.007 0.000 0.288 77 T C 1.213 175.893 174.700 -0.034 0.000 0.991 77 T CA 1.115 63.205 62.100 -0.018 0.000 1.176 77 T CB 0.436 69.290 68.868 -0.024 0.000 0.951 77 T HN 0.570 nan 8.240 nan 0.000 0.526 78 G N 3.465 112.228 108.800 -0.063 0.000 2.199 78 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.254 78 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.254 78 G C 0.164 174.979 174.900 -0.141 0.000 0.982 78 G CA -0.424 44.616 45.100 -0.100 0.000 0.632 78 G HN 0.671 nan 8.290 nan 0.000 0.529 79 N N 1.681 120.315 118.700 -0.109 0.000 2.518 79 N HA 0.553 5.289 4.740 -0.007 0.000 0.266 79 N C 0.304 175.611 175.510 -0.338 0.000 1.196 79 N CA 0.764 53.694 53.050 -0.200 0.000 0.947 79 N CB 0.896 39.392 38.487 0.014 0.000 1.098 79 N HN 0.863 nan 8.380 nan 0.000 0.450 80 K N -1.482 118.457 120.400 -0.768 0.000 2.660 80 K HA 0.309 4.624 4.320 -0.007 0.000 0.285 80 K C -1.499 174.435 176.600 -1.110 0.000 0.997 80 K CA -0.833 55.050 56.287 -0.674 0.000 0.861 80 K CB 0.324 32.576 32.500 -0.414 0.000 1.469 80 K HN 0.202 nan 8.250 nan 0.000 0.395 81 T N 1.964 116.219 114.554 -0.499 0.000 2.780 81 T HA 0.245 4.591 4.350 -0.007 0.000 0.294 81 T C 0.893 175.395 174.700 -0.331 0.000 0.949 81 T CA -0.481 61.439 62.100 -0.301 0.000 1.074 81 T CB 1.152 70.063 68.868 0.072 0.000 0.910 81 T HN 0.493 nan 8.240 nan 0.000 0.501 82 R N 1.774 122.039 120.500 -0.391 0.000 2.090 82 R HA 0.303 4.639 4.340 -0.007 0.000 0.219 82 R C 0.088 176.225 176.300 -0.272 0.000 1.100 82 R CA 0.715 56.615 56.100 -0.333 0.000 0.991 82 R CB 0.171 30.279 30.300 -0.319 0.000 0.893 82 R HN 0.486 nan 8.270 nan 0.000 0.443 83 L N -1.058 120.021 121.223 -0.240 0.000 2.434 83 L HA 0.706 5.042 4.340 -0.007 0.000 0.260 83 L C -1.414 175.398 176.870 -0.097 0.000 0.983 83 L CA -1.135 53.642 54.840 -0.105 0.000 0.820 83 L CB 2.468 44.528 42.059 0.003 0.000 1.361 83 L HN -0.095 nan 8.230 nan 0.000 0.410 84 A N 2.797 125.630 122.820 0.021 0.000 2.522 84 A HA 0.756 5.071 4.320 -0.007 0.000 0.290 84 A C -1.301 176.322 177.584 0.064 0.000 1.047 84 A CA -0.391 51.647 52.037 0.001 0.000 0.935 84 A CB 0.596 19.680 19.000 0.140 0.000 1.451 84 A HN 0.695 nan 8.150 nan 0.000 0.398 85 F N -0.307 119.635 119.950 -0.013 0.000 2.741 85 F HA 0.952 5.475 4.527 -0.008 0.000 0.313 85 F C -0.349 175.432 175.800 -0.032 0.000 1.153 85 F CA -0.735 57.236 58.000 -0.048 0.000 0.931 85 F CB 1.001 39.956 39.000 -0.075 0.000 1.335 85 F HN 1.172 nan 8.300 nan 0.000 0.460 86 A N 0.228 123.160 122.820 0.186 0.000 2.515 86 A HA 1.017 5.332 4.320 -0.007 0.000 0.296 86 A C -0.666 176.791 177.584 -0.211 0.000 1.094 86 A CA -0.381 51.645 52.037 -0.018 0.000 0.718 86 A CB 1.473 20.466 19.000 -0.012 0.000 1.307 86 A HN 2.064 nan 8.150 nan 0.000 0.408 87 G N -0.813 107.600 108.800 -0.644 0.000 2.600 87 G HA2 0.617 4.572 3.960 -0.007 0.000 0.293 87 G HA3 0.617 4.572 3.960 -0.007 0.000 0.293 87 G C -1.976 172.591 174.900 -0.555 0.000 1.408 87 G CA -0.555 44.069 45.100 -0.794 0.000 0.782 87 G HN 0.826 nan 8.290 nan 0.000 0.482 88 L N -0.290 120.933 121.223 0.001 0.000 2.371 88 L HA 0.721 5.057 4.340 -0.007 0.000 0.262 88 L C -0.395 176.749 176.870 0.456 0.000 1.006 88 L CA -0.830 54.166 54.840 0.261 0.000 0.818 88 L CB 2.852 45.028 42.059 0.196 0.000 1.354 88 L HN 0.544 nan 8.230 nan 0.000 0.415 89 K N 1.316 121.947 120.400 0.386 0.000 2.507 89 K HA 0.397 4.712 4.320 -0.007 0.000 0.252 89 K C -2.008 174.784 176.600 0.320 0.000 0.943 89 K CA -0.617 55.854 56.287 0.307 0.000 0.808 89 K CB 1.488 34.111 32.500 0.204 0.000 1.142 89 K HN 0.415 nan 8.250 nan 0.000 0.426 90 Y N 3.023 123.403 120.300 0.133 0.000 2.334 90 Y HA 0.427 4.973 4.550 -0.007 0.000 0.336 90 Y C -0.313 175.639 175.900 0.087 0.000 0.960 90 Y CA -1.463 56.702 58.100 0.108 0.000 1.164 90 Y CB 1.082 39.611 38.460 0.116 0.000 1.155 90 Y HN 0.762 nan 8.280 nan 0.000 0.478 91 A N 5.172 127.939 122.820 -0.089 0.000 2.592 91 A HA 0.012 4.328 4.320 -0.007 0.000 0.250 91 A C 0.948 178.425 177.584 -0.178 0.000 1.017 91 A CA 1.368 53.325 52.037 -0.134 0.000 0.794 91 A CB -0.413 18.508 19.000 -0.132 0.000 0.917 91 A HN 0.958 nan 8.150 nan 0.000 0.515 92 D N 0.104 120.454 120.400 -0.085 0.000 2.880 92 D HA -0.203 4.433 4.640 -0.007 0.000 0.198 92 D C 0.950 177.249 176.300 -0.002 0.000 1.059 92 D CA 1.673 55.643 54.000 -0.049 0.000 1.019 92 D CB -1.398 39.400 40.800 -0.004 0.000 1.112 92 D HN 0.480 nan 8.370 nan 0.000 0.424 93 V N -0.598 119.335 119.914 0.031 0.000 2.878 93 V HA 0.404 4.519 4.120 -0.007 0.000 0.250 93 V C 1.661 177.814 176.094 0.100 0.000 1.075 93 V CA 1.587 64.011 62.300 0.207 0.000 1.096 93 V CB 0.376 32.366 31.823 0.278 0.000 0.724 93 V HN 0.645 nan 8.190 nan 0.000 0.467 94 G N 0.520 109.314 108.800 -0.009 0.000 2.297 94 G HA2 0.130 4.085 3.960 -0.007 0.000 0.209 94 G HA3 0.130 4.085 3.960 -0.007 0.000 0.209 94 G C -0.404 174.513 174.900 0.028 0.000 1.267 94 G CA -0.066 44.944 45.100 -0.149 0.000 1.127 94 G HN 1.199 nan 8.290 nan 0.000 0.498 95 S N -1.334 114.360 115.700 -0.010 0.000 2.566 95 S HA 0.663 5.129 4.470 -0.007 0.000 0.273 95 S C -1.393 173.414 174.600 0.345 0.000 1.157 95 S CA -0.400 57.920 58.200 0.199 0.000 0.938 95 S CB 1.943 65.206 63.200 0.106 0.000 1.087 95 S HN 1.951 nan 8.310 nan 0.000 0.474 96 F N 3.022 123.138 119.950 0.277 0.000 2.444 96 F HA 0.698 5.221 4.527 -0.008 0.000 0.342 96 F C -1.026 174.899 175.800 0.208 0.000 1.121 96 F CA -0.776 57.376 58.000 0.252 0.000 0.997 96 F CB 1.413 40.551 39.000 0.230 0.000 1.130 96 F HN 0.858 nan 8.300 nan 0.000 0.454 97 D N 4.064 124.160 120.400 -0.507 0.000 2.879 97 D HA 0.356 4.992 4.640 -0.007 0.000 0.236 97 D C -1.934 174.056 176.300 -0.517 0.000 1.171 97 D CA -0.539 53.180 54.000 -0.468 0.000 0.868 97 D CB 1.680 42.399 40.800 -0.136 0.000 1.598 97 D HN 0.406 nan 8.370 nan 0.000 0.497 98 Y N 1.291 121.327 120.300 -0.440 0.000 2.485 98 Y HA 0.735 5.280 4.550 -0.007 0.000 0.345 98 Y C 0.356 176.246 175.900 -0.016 0.000 0.998 98 Y CA 0.484 58.450 58.100 -0.223 0.000 1.059 98 Y CB 1.948 40.312 38.460 -0.160 0.000 1.234 98 Y HN 0.968 nan 8.280 nan 0.000 0.461 99 G N 3.821 112.079 108.800 -0.902 0.000 2.278 99 G HA2 0.005 3.960 3.960 -0.007 0.000 0.265 99 G HA3 0.005 3.960 3.960 -0.007 0.000 0.265 99 G C -1.643 173.040 174.900 -0.362 0.000 1.329 99 G CA -1.053 43.710 45.100 -0.562 0.000 1.017 99 G HN 0.794 nan 8.290 nan 0.000 0.472 100 R N 0.896 121.307 120.500 -0.148 0.000 2.296 100 R HA 0.535 4.871 4.340 -0.007 0.000 0.323 100 R C -0.329 175.951 176.300 -0.034 0.000 1.067 100 R CA -0.025 56.006 56.100 -0.116 0.000 0.946 100 R CB 0.092 30.334 30.300 -0.097 0.000 0.991 100 R HN 0.629 nan 8.270 nan 0.000 0.448 101 N N 2.635 121.251 118.700 -0.139 0.000 3.277 101 N HA 0.173 4.909 4.740 -0.007 0.000 0.278 101 N C -1.765 173.624 175.510 -0.201 0.000 1.544 101 N CA -0.702 52.258 53.050 -0.150 0.000 0.869 101 N CB 0.619 38.924 38.487 -0.303 0.000 1.584 101 N HN 0.334 nan 8.380 nan 0.000 0.564 102 Y N 0.456 120.663 120.300 -0.155 0.000 2.359 102 Y HA 0.375 4.922 4.550 -0.006 0.000 0.330 102 Y C 1.578 177.465 175.900 -0.022 0.000 1.143 102 Y CA 0.306 58.320 58.100 -0.143 0.000 1.318 102 Y CB 0.576 38.909 38.460 -0.213 0.000 1.234 102 Y HN 0.464 nan 8.280 nan 0.000 0.522 103 G N 1.370 110.283 108.800 0.188 0.000 2.483 103 G HA2 0.270 4.226 3.960 -0.007 0.000 0.248 103 G HA3 0.270 4.226 3.960 -0.007 0.000 0.248 103 G C 0.950 176.047 174.900 0.328 0.000 1.248 103 G CA -0.248 45.012 45.100 0.267 0.000 0.838 103 G HN 0.760 nan 8.290 nan 0.000 0.566 104 V N 1.303 121.408 119.914 0.318 0.000 2.380 104 V HA -0.194 3.921 4.120 -0.007 0.000 0.251 104 V C 2.652 178.855 176.094 0.182 0.000 1.063 104 V CA 1.785 64.209 62.300 0.206 0.000 1.055 104 V CB -1.098 30.804 31.823 0.132 0.000 0.657 104 V HN 0.421 nan 8.190 nan 0.000 0.455 105 V N -0.711 119.326 119.914 0.206 0.000 3.078 105 V HA -0.204 3.912 4.120 -0.007 0.000 0.265 105 V C 2.269 178.451 176.094 0.146 0.000 1.122 105 V CA 1.914 64.305 62.300 0.150 0.000 1.141 105 V CB -1.395 30.517 31.823 0.147 0.000 0.735 105 V HN 0.655 nan 8.190 nan 0.000 0.498 106 Y N 1.536 121.900 120.300 0.108 0.000 2.293 106 Y HA -0.204 4.342 4.550 -0.006 0.000 0.291 106 Y C 2.215 178.116 175.900 0.002 0.000 1.137 106 Y CA 1.585 59.729 58.100 0.072 0.000 1.202 106 Y CB -0.147 38.398 38.460 0.142 0.000 0.990 106 Y HN 0.335 nan 8.280 nan 0.000 0.537 107 D N 0.084 120.510 120.400 0.043 0.000 2.157 107 D HA -0.290 4.345 4.640 -0.007 0.000 0.191 107 D C 2.216 178.398 176.300 -0.196 0.000 1.004 107 D CA 1.801 55.772 54.000 -0.049 0.000 0.854 107 D CB -0.577 40.228 40.800 0.007 0.000 0.936 107 D HN 0.487 nan 8.370 nan 0.000 0.446 108 A N 0.501 123.205 122.820 -0.194 0.000 1.855 108 A HA -0.063 4.252 4.320 -0.007 0.000 0.213 108 A C 2.080 179.467 177.584 -0.328 0.000 1.195 108 A CA 0.541 52.395 52.037 -0.305 0.000 0.610 108 A CB -0.595 18.316 19.000 -0.149 0.000 0.837 108 A HN 0.151 nan 8.150 nan 0.000 0.444 109 L N 0.228 121.277 121.223 -0.291 0.000 2.261 109 L HA -0.160 4.175 4.340 -0.007 0.000 0.216 109 L C 2.512 179.131 176.870 -0.419 0.000 1.114 109 L CA 1.832 56.493 54.840 -0.297 0.000 0.777 109 L CB -1.855 40.069 42.059 -0.224 0.000 0.910 109 L HN 0.493 nan 8.230 nan 0.000 0.440 110 G N -1.931 106.479 108.800 -0.649 0.000 2.422 110 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.218 110 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.218 110 G C 1.372 176.258 174.900 -0.023 0.000 1.140 110 G CA 0.116 44.907 45.100 -0.515 0.000 0.775 110 G HN 0.244 nan 8.290 nan 0.000 0.545 111 Y N 1.795 122.021 120.300 -0.124 0.000 2.132 111 Y HA -0.148 4.400 4.550 -0.004 0.000 0.280 111 Y C 2.799 178.758 175.900 0.098 0.000 1.193 111 Y CA 1.483 59.598 58.100 0.024 0.000 1.157 111 Y CB -0.790 37.677 38.460 0.011 0.000 0.966 111 Y HN 0.142 nan 8.280 nan 0.000 0.511 112 T N -1.132 113.529 114.554 0.178 0.000 3.176 112 T HA 0.031 4.377 4.350 -0.007 0.000 0.263 112 T C 0.430 175.169 174.700 0.066 0.000 1.021 112 T CA 0.159 62.336 62.100 0.129 0.000 0.905 112 T CB -0.027 68.895 68.868 0.091 0.000 1.057 112 T HN 0.075 nan 8.240 nan 0.000 0.558 113 D N 1.281 121.698 120.400 0.029 0.000 2.894 113 D HA 0.194 4.829 4.640 -0.007 0.000 0.248 113 D C 0.950 177.236 176.300 -0.022 0.000 1.291 113 D CA -0.130 53.884 54.000 0.023 0.000 0.840 113 D CB 0.161 40.992 40.800 0.052 0.000 1.044 113 D HN 0.119 nan 8.370 nan 0.000 0.484 114 M N -0.042 119.525 119.600 -0.056 0.000 2.428 114 M HA 0.167 4.642 4.480 -0.007 0.000 0.239 114 M C 0.232 176.465 176.300 -0.112 0.000 1.121 114 M CA -0.149 55.058 55.300 -0.156 0.000 1.019 114 M CB -0.377 32.021 32.600 -0.337 0.000 1.485 114 M HN -0.010 nan 8.290 nan 0.000 0.484 115 L N 0.679 121.870 121.223 -0.053 0.000 2.472 115 L HA 0.100 4.436 4.340 -0.007 0.000 0.260 115 L C -0.925 175.849 176.870 -0.161 0.000 1.209 115 L CA -0.821 53.987 54.840 -0.052 0.000 0.817 115 L CB -0.350 41.728 42.059 0.032 0.000 1.106 115 L HN 0.009 nan 8.230 nan 0.000 0.479 116 P HA -0.112 nan 4.420 nan 0.000 0.216 116 P C 0.837 177.615 177.300 -0.871 0.000 1.153 116 P CA 0.868 63.642 63.100 -0.543 0.000 0.844 116 P CB 0.453 31.885 31.700 -0.447 0.000 0.787 117 E N -2.394 117.421 120.200 -0.641 0.000 2.444 117 E HA 0.173 4.519 4.350 -0.007 0.000 0.203 117 E C 0.498 176.729 176.600 -0.615 0.000 0.847 117 E CA 0.230 56.199 56.400 -0.719 0.000 1.142 117 E CB -0.111 29.006 29.700 -0.971 0.000 1.125 117 E HN -0.042 nan 8.360 nan 0.000 0.521 118 F N 0.141 120.069 119.950 -0.038 0.000 2.476 118 F HA 0.742 5.263 4.527 -0.009 0.000 0.358 118 F C 1.167 176.992 175.800 0.042 0.000 1.091 118 F CA 0.038 58.052 58.000 0.024 0.000 1.131 118 F CB 0.245 39.276 39.000 0.052 0.000 1.653 118 F HN 0.149 nan 8.300 nan 0.000 0.518 119 G N -1.269 107.742 108.800 0.352 0.000 2.592 119 G HA2 0.404 4.360 3.960 -0.007 0.000 0.684 119 G HA3 0.404 4.360 3.960 -0.007 0.000 0.684 119 G C 0.219 175.220 174.900 0.168 0.000 1.291 119 G CA -0.214 45.045 45.100 0.265 0.000 0.891 119 G HN 1.737 nan 8.290 nan 0.000 0.544 120 G N -0.732 108.134 108.800 0.110 0.000 2.421 120 G HA2 -0.129 3.826 3.960 -0.007 0.000 0.300 120 G HA3 -0.129 3.826 3.960 -0.007 0.000 0.300 120 G C 0.631 175.527 174.900 -0.008 0.000 0.974 120 G CA 1.383 46.513 45.100 0.050 0.000 1.062 120 G HN 1.315 nan 8.290 nan 0.000 0.514 121 D N -0.647 119.747 120.400 -0.009 0.000 2.351 121 D HA 0.018 4.653 4.640 -0.007 0.000 0.216 121 D C 2.289 178.335 176.300 -0.422 0.000 0.968 121 D CA 1.574 55.502 54.000 -0.119 0.000 0.899 121 D CB 0.097 40.920 40.800 0.038 0.000 0.907 121 D HN 0.432 nan 8.370 nan 0.000 0.514 122 T N -0.461 113.928 114.554 -0.276 0.000 3.057 122 T HA 0.155 4.501 4.350 -0.007 0.000 0.254 122 T C 1.206 175.796 174.700 -0.183 0.000 1.094 122 T CA 0.377 62.339 62.100 -0.231 0.000 1.088 122 T CB 0.199 69.034 68.868 -0.054 0.000 0.934 122 T HN 0.134 nan 8.240 nan 0.000 0.497 123 A N 1.769 124.514 122.820 -0.125 0.000 3.063 123 A HA 0.429 4.745 4.320 -0.007 0.000 0.263 123 A C -0.616 176.973 177.584 0.008 0.000 1.736 123 A CA -0.473 51.620 52.037 0.094 0.000 1.408 123 A CB -1.138 18.060 19.000 0.331 0.000 1.108 123 A HN 0.445 nan 8.150 nan 0.000 0.621 124 Y N 0.780 121.124 120.300 0.072 0.000 2.425 124 Y HA 0.162 4.708 4.550 -0.006 0.000 0.331 124 Y C 1.227 177.105 175.900 -0.036 0.000 1.157 124 Y CA 0.376 58.487 58.100 0.017 0.000 1.372 124 Y CB 0.741 39.216 38.460 0.025 0.000 1.253 124 Y HN 0.477 nan 8.280 nan 0.000 0.536 125 S N 3.614 119.352 115.700 0.064 0.000 2.533 125 S HA -0.030 4.435 4.470 -0.007 0.000 0.282 125 S C 0.154 174.719 174.600 -0.059 0.000 1.304 125 S CA -0.253 57.911 58.200 -0.059 0.000 1.063 125 S CB 0.006 63.139 63.200 -0.111 0.000 0.881 125 S HN 0.814 nan 8.310 nan 0.000 0.493 126 D N 0.767 121.089 120.400 -0.129 0.000 2.945 126 D HA -0.161 4.475 4.640 -0.007 0.000 0.225 126 D C -0.496 175.672 176.300 -0.221 0.000 1.158 126 D CA 0.971 54.862 54.000 -0.181 0.000 0.805 126 D CB -0.832 39.869 40.800 -0.165 0.000 1.098 126 D HN 0.681 nan 8.370 nan 0.000 0.426 127 D N -0.761 119.559 120.400 -0.135 0.000 2.590 127 D HA 0.343 4.979 4.640 -0.007 0.000 0.280 127 D C 0.834 177.099 176.300 -0.058 0.000 1.197 127 D CA -0.456 53.479 54.000 -0.109 0.000 0.967 127 D CB -0.150 40.707 40.800 0.094 0.000 0.987 127 D HN -0.009 nan 8.370 nan 0.000 0.508 128 F N 0.073 119.894 119.950 -0.214 0.000 2.756 128 F HA -0.396 4.126 4.527 -0.008 0.000 0.240 128 F C 1.070 176.630 175.800 -0.401 0.000 1.487 128 F CA 1.226 58.973 58.000 -0.422 0.000 1.859 128 F CB -1.187 37.586 39.000 -0.379 0.000 1.319 128 F HN 0.188 nan 8.300 nan 0.000 0.230 129 F N 0.458 120.524 119.950 0.194 0.000 2.645 129 F HA 0.329 4.852 4.527 -0.008 0.000 0.300 129 F C 1.416 177.299 175.800 0.138 0.000 1.115 129 F CA 0.413 58.481 58.000 0.115 0.000 1.355 129 F CB -0.152 38.888 39.000 0.066 0.000 1.026 129 F HN 0.229 nan 8.300 nan 0.000 0.536 130 V N -3.473 116.610 119.914 0.282 0.000 3.523 130 V HA 0.638 4.754 4.120 -0.007 0.000 0.255 130 V C 0.926 177.214 176.094 0.323 0.000 1.226 130 V CA 0.684 63.162 62.300 0.296 0.000 1.092 130 V CB -0.139 31.842 31.823 0.263 0.000 0.817 130 V HN 0.114 nan 8.190 nan 0.000 0.458 131 G N -0.193 108.708 108.800 0.168 0.000 3.086 131 G HA2 0.530 4.486 3.960 -0.007 0.000 0.282 131 G HA3 0.530 4.486 3.960 -0.007 0.000 0.282 131 G C -1.091 173.678 174.900 -0.218 0.000 1.343 131 G CA -1.395 43.715 45.100 0.017 0.000 0.895 131 G HN 0.209 nan 8.290 nan 0.000 0.557 132 R N -0.612 119.592 120.500 -0.493 0.000 2.484 132 R HA 0.408 4.743 4.340 -0.007 0.000 0.293 132 R C -0.641 175.459 176.300 -0.334 0.000 1.023 132 R CA 0.130 55.860 56.100 -0.616 0.000 1.037 132 R CB 0.711 30.603 30.300 -0.680 0.000 0.951 132 R HN 0.204 nan 8.270 nan 0.000 0.418 133 V N 1.142 120.887 119.914 -0.281 0.000 3.130 133 V HA 0.525 4.640 4.120 -0.007 0.000 0.310 133 V C 0.372 176.345 176.094 -0.202 0.000 1.158 133 V CA -1.123 61.044 62.300 -0.222 0.000 1.029 133 V CB 2.316 34.015 31.823 -0.205 0.000 1.057 133 V HN 0.908 nan 8.190 nan 0.000 0.436 134 G N 0.021 108.710 108.800 -0.186 0.000 2.348 134 G HA2 0.542 4.498 3.960 -0.007 0.000 0.312 134 G HA3 0.542 4.498 3.960 -0.007 0.000 0.312 134 G C 0.652 175.456 174.900 -0.160 0.000 1.126 134 G CA 0.098 45.100 45.100 -0.164 0.000 0.865 134 G HN 1.942 nan 8.290 nan 0.000 0.474 135 G N -0.225 108.431 108.800 -0.239 0.000 2.333 135 G HA2 0.095 4.051 3.960 -0.007 0.000 0.296 135 G HA3 0.095 4.051 3.960 -0.007 0.000 0.296 135 G C 0.074 174.915 174.900 -0.098 0.000 1.059 135 G CA 0.218 45.147 45.100 -0.285 0.000 1.050 135 G HN 1.909 nan 8.290 nan 0.000 0.508 136 V N -1.924 117.866 119.914 -0.207 0.000 2.357 136 V HA 0.892 5.007 4.120 -0.007 0.000 0.284 136 V C 0.589 176.783 176.094 0.167 0.000 1.018 136 V CA -0.823 61.507 62.300 0.049 0.000 0.841 136 V CB 1.324 33.149 31.823 0.002 0.000 0.991 136 V HN 1.687 nan 8.190 nan 0.000 0.437 137 A N 3.971 127.084 122.820 0.489 0.000 2.409 137 A HA 0.697 5.013 4.320 -0.007 0.000 0.267 137 A C 0.501 178.320 177.584 0.392 0.000 1.127 137 A CA -0.066 52.270 52.037 0.498 0.000 0.795 137 A CB 0.053 19.474 19.000 0.702 0.000 1.061 137 A HN 1.009 nan 8.150 nan 0.000 0.502 138 T N 2.667 117.340 114.554 0.199 0.000 2.949 138 T HA 0.397 4.743 4.350 -0.007 0.000 0.300 138 T C -1.168 173.753 174.700 0.368 0.000 0.988 138 T CA -0.128 62.120 62.100 0.246 0.000 0.993 138 T CB 0.617 69.530 68.868 0.075 0.000 0.984 138 T HN 0.521 nan 8.240 nan 0.000 0.442 139 Y N 3.925 124.419 120.300 0.324 0.000 2.328 139 Y HA 0.652 5.198 4.550 -0.007 0.000 0.337 139 Y C -0.206 175.736 175.900 0.069 0.000 1.008 139 Y CA -1.041 57.216 58.100 0.262 0.000 1.129 139 Y CB 0.784 39.393 38.460 0.248 0.000 1.185 139 Y HN 0.502 nan 8.280 nan 0.000 0.476 140 R N 5.383 125.430 120.500 -0.756 0.000 2.575 140 R HA 0.334 4.670 4.340 -0.007 0.000 0.293 140 R C -1.438 174.255 176.300 -1.012 0.000 0.983 140 R CA -1.002 54.658 56.100 -0.733 0.000 0.887 140 R CB 1.922 32.015 30.300 -0.345 0.000 1.184 140 R HN 0.719 nan 8.270 nan 0.000 0.445 141 N N 0.993 119.019 118.700 -1.123 0.000 2.284 141 N HA 0.244 4.979 4.740 -0.007 0.000 0.300 141 N C -1.413 173.709 175.510 -0.647 0.000 1.047 141 N CA -0.235 52.185 53.050 -1.049 0.000 0.821 141 N CB 2.298 39.820 38.487 -1.608 0.000 1.337 141 N HN 0.373 nan 8.380 nan 0.000 0.482 142 S N 2.069 117.507 115.700 -0.437 0.000 2.449 142 S HA 0.333 4.799 4.470 -0.007 0.000 0.310 142 S C -0.100 174.425 174.600 -0.124 0.000 1.096 142 S CA -0.474 57.593 58.200 -0.222 0.000 1.095 142 S CB 0.243 63.345 63.200 -0.164 0.000 1.007 142 S HN 0.713 nan 8.310 nan 0.000 0.474 143 N N 2.255 120.956 118.700 0.002 0.000 2.754 143 N HA -0.210 4.526 4.740 -0.007 0.000 0.248 143 N C -0.263 175.381 175.510 0.225 0.000 1.093 143 N CA 0.568 53.687 53.050 0.115 0.000 0.699 143 N CB -1.416 37.118 38.487 0.079 0.000 1.016 143 N HN 0.828 nan 8.380 nan 0.000 0.552 144 F N 0.240 120.244 119.950 0.090 0.000 2.642 144 F HA -0.335 4.187 4.527 -0.008 0.000 0.200 144 F C 0.105 176.095 175.800 0.318 0.000 1.041 144 F CA 1.390 59.521 58.000 0.218 0.000 0.851 144 F CB -1.556 37.632 39.000 0.313 0.000 0.727 144 F HN 0.299 nan 8.300 nan 0.000 0.848 145 F N -0.050 119.888 119.950 -0.020 0.000 3.043 145 F HA -0.185 4.337 4.527 -0.007 0.000 0.290 145 F C 1.405 177.234 175.800 0.048 0.000 0.844 145 F CA 1.193 59.177 58.000 -0.027 0.000 1.184 145 F CB -1.522 37.429 39.000 -0.082 0.000 1.246 145 F HN 0.920 nan 8.300 nan 0.000 0.536 146 G N -0.792 108.101 108.800 0.155 0.000 2.159 146 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.256 146 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.256 146 G C 0.728 175.725 174.900 0.161 0.000 0.977 146 G CA 0.373 45.549 45.100 0.126 0.000 0.652 146 G HN 0.576 nan 8.290 nan 0.000 0.531 147 L N -0.897 120.471 121.223 0.241 0.000 2.500 147 L HA 0.372 4.708 4.340 -0.007 0.000 0.219 147 L C 0.630 177.623 176.870 0.205 0.000 1.057 147 L CA 0.340 55.319 54.840 0.231 0.000 0.854 147 L CB 0.469 42.709 42.059 0.301 0.000 1.078 147 L HN 0.090 nan 8.230 nan 0.000 0.480 148 V N 0.082 120.146 119.914 0.249 0.000 2.376 148 V HA 0.264 4.379 4.120 -0.007 0.000 0.287 148 V C -0.802 175.429 176.094 0.229 0.000 1.015 148 V CA -0.896 61.533 62.300 0.215 0.000 0.834 148 V CB 1.532 33.468 31.823 0.188 0.000 1.001 148 V HN 0.032 nan 8.190 nan 0.000 0.428 149 D N 4.112 124.630 120.400 0.198 0.000 2.382 149 D HA 0.375 5.011 4.640 -0.007 0.000 0.259 149 D C 1.203 177.614 176.300 0.185 0.000 1.224 149 D CA 1.866 55.965 54.000 0.163 0.000 0.894 149 D CB 1.438 42.317 40.800 0.132 0.000 1.127 149 D HN 1.030 nan 8.370 nan 0.000 0.487 150 G N 2.481 111.349 108.800 0.113 0.000 2.195 150 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.224 150 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.224 150 G C 0.121 175.123 174.900 0.171 0.000 0.990 150 G CA -0.242 44.854 45.100 -0.006 0.000 0.639 150 G HN 0.471 nan 8.290 nan 0.000 0.514 151 L N 2.353 123.787 121.223 0.351 0.000 2.265 151 L HA 0.690 5.026 4.340 -0.007 0.000 0.289 151 L C -0.545 176.502 176.870 0.297 0.000 1.033 151 L CA -0.963 54.126 54.840 0.416 0.000 0.814 151 L CB 0.753 43.044 42.059 0.387 0.000 1.203 151 L HN 0.214 nan 8.230 nan 0.000 0.423 152 N N 5.143 123.995 118.700 0.253 0.000 2.240 152 N HA 0.577 5.313 4.740 -0.007 0.000 0.302 152 N C -1.198 174.458 175.510 0.243 0.000 1.106 152 N CA -0.264 52.874 53.050 0.146 0.000 0.778 152 N CB 2.351 40.857 38.487 0.031 0.000 1.431 152 N HN 0.476 nan 8.380 nan 0.000 0.479 153 F N -0.790 119.185 119.950 0.043 0.000 2.650 153 F HA 0.946 5.468 4.527 -0.008 0.000 0.320 153 F C -1.262 174.529 175.800 -0.014 0.000 1.091 153 F CA -1.130 56.903 58.000 0.055 0.000 0.962 153 F CB 1.331 40.412 39.000 0.136 0.000 1.363 153 F HN 0.511 nan 8.300 nan 0.000 0.482 154 A N 1.038 123.957 122.820 0.164 0.000 2.594 154 A HA 0.790 5.106 4.320 -0.007 0.000 0.295 154 A C -2.149 175.604 177.584 0.282 0.000 1.071 154 A CA -0.800 51.266 52.037 0.047 0.000 0.685 154 A CB 1.704 20.697 19.000 -0.010 0.000 1.285 154 A HN 0.985 nan 8.150 nan 0.000 0.405 155 V N 1.421 121.531 119.914 0.327 0.000 2.709 155 V HA 0.679 4.795 4.120 -0.007 0.000 0.308 155 V C -0.404 175.892 176.094 0.337 0.000 1.062 155 V CA -0.403 62.109 62.300 0.353 0.000 0.901 155 V CB 1.755 33.839 31.823 0.436 0.000 1.003 155 V HN 0.980 nan 8.190 nan 0.000 0.425 156 Q N 2.875 122.854 119.800 0.298 0.000 2.331 156 Q HA 0.523 4.859 4.340 -0.007 0.000 0.272 156 Q C -2.275 173.973 176.000 0.414 0.000 1.062 156 Q CA -0.682 55.328 55.803 0.345 0.000 0.806 156 Q CB 2.769 31.688 28.738 0.302 0.000 1.312 156 Q HN 0.771 nan 8.270 nan 0.000 0.431 157 Y N 3.699 124.185 120.300 0.310 0.000 2.352 157 Y HA 0.503 5.049 4.550 -0.007 0.000 0.339 157 Y C -1.569 174.502 175.900 0.286 0.000 0.992 157 Y CA -1.005 57.271 58.100 0.295 0.000 1.100 157 Y CB 1.319 39.929 38.460 0.250 0.000 1.192 157 Y HN 0.614 nan 8.280 nan 0.000 0.458 158 L N 6.871 127.923 121.223 -0.285 0.000 2.276 158 L HA 0.657 4.992 4.340 -0.007 0.000 0.286 158 L C 0.107 176.743 176.870 -0.390 0.000 1.024 158 L CA -0.318 54.385 54.840 -0.229 0.000 0.826 158 L CB 0.576 42.472 42.059 -0.273 0.000 1.211 158 L HN 0.787 nan 8.230 nan 0.000 0.422 159 G N 3.908 112.692 108.800 -0.027 0.000 2.491 159 G HA2 0.101 4.056 3.960 -0.007 0.000 0.242 159 G HA3 0.101 4.056 3.960 -0.007 0.000 0.242 159 G C -0.342 174.560 174.900 0.004 0.000 1.266 159 G CA -0.559 44.605 45.100 0.106 0.000 0.844 159 G HN 0.791 nan 8.290 nan 0.000 0.571 160 K N 1.114 121.531 120.400 0.029 0.000 2.436 160 K HA -0.000 4.315 4.320 -0.007 0.000 0.275 160 K C -0.584 176.013 176.600 -0.006 0.000 0.999 160 K CA 0.241 56.529 56.287 0.002 0.000 0.980 160 K CB 0.125 32.644 32.500 0.032 0.000 0.919 160 K HN 0.538 nan 8.250 nan 0.000 0.484 161 N N 3.397 122.069 118.700 -0.046 0.000 2.617 161 N HA 0.099 4.835 4.740 -0.007 0.000 0.263 161 N C -1.733 173.745 175.510 -0.053 0.000 1.074 161 N CA -0.378 52.641 53.050 -0.052 0.000 0.841 161 N CB 1.388 39.820 38.487 -0.091 0.000 1.221 161 N HN 0.475 nan 8.380 nan 0.000 0.529 162 E N 2.217 122.402 120.200 -0.025 0.000 1.936 162 E HA 0.197 4.542 4.350 -0.007 0.000 0.267 162 E C -0.132 176.454 176.600 -0.022 0.000 1.076 162 E CA -0.111 56.277 56.400 -0.019 0.000 0.870 162 E CB 0.645 30.344 29.700 -0.002 0.000 1.093 162 E HN 0.323 nan 8.360 nan 0.000 0.411 163 R N 1.690 122.169 120.500 -0.035 0.000 2.705 163 R HA 0.173 4.508 4.340 -0.007 0.000 0.246 163 R C 0.608 176.891 176.300 -0.027 0.000 1.142 163 R CA -0.942 55.138 56.100 -0.035 0.000 1.114 163 R CB 0.476 30.744 30.300 -0.052 0.000 1.256 163 R HN 0.277 nan 8.270 nan 0.000 0.536 164 D N 0.484 120.867 120.400 -0.028 0.000 2.242 164 D HA -0.189 4.446 4.640 -0.007 0.000 0.190 164 D C 0.654 176.938 176.300 -0.026 0.000 1.012 164 D CA 2.138 56.123 54.000 -0.026 0.000 0.875 164 D CB 0.006 40.787 40.800 -0.032 0.000 0.922 164 D HN 0.603 nan 8.370 nan 0.000 0.448 165 T N -4.588 109.946 114.554 -0.033 0.000 2.924 165 T HA 0.720 5.066 4.350 -0.007 0.000 0.291 165 T C 0.870 175.556 174.700 -0.023 0.000 1.045 165 T CA -0.326 61.753 62.100 -0.035 0.000 1.015 165 T CB 1.975 70.812 68.868 -0.051 0.000 1.103 165 T HN -0.080 nan 8.240 nan 0.000 0.496 166 A N 1.212 124.024 122.820 -0.013 0.000 1.930 166 A HA 0.045 4.360 4.320 -0.007 0.000 0.217 166 A C 2.330 179.952 177.584 0.063 0.000 1.175 166 A CA 1.643 53.705 52.037 0.041 0.000 0.627 166 A CB -0.836 18.193 19.000 0.049 0.000 0.815 166 A HN 0.898 nan 8.150 nan 0.000 0.443 167 R N 0.104 120.584 120.500 -0.034 0.000 2.081 167 R HA -0.045 4.290 4.340 -0.007 0.000 0.235 167 R C 1.374 177.654 176.300 -0.033 0.000 1.131 167 R CA 1.543 57.616 56.100 -0.045 0.000 0.960 167 R CB -0.221 30.000 30.300 -0.131 0.000 0.856 167 R HN 0.312 nan 8.270 nan 0.000 0.436 168 R N 0.357 120.814 120.500 -0.071 0.000 2.426 168 R HA 0.292 4.627 4.340 -0.007 0.000 0.263 168 R C -0.172 176.045 176.300 -0.138 0.000 0.961 168 R CA 0.014 56.046 56.100 -0.112 0.000 1.086 168 R CB 0.398 30.640 30.300 -0.097 0.000 1.186 168 R HN 0.072 nan 8.270 nan 0.000 0.537 169 S N 1.830 117.452 115.700 -0.129 0.000 2.722 169 S HA 0.501 4.967 4.470 -0.007 0.000 0.292 169 S C -0.014 174.409 174.600 -0.296 0.000 1.135 169 S CA -0.685 57.427 58.200 -0.146 0.000 1.003 169 S CB 1.568 64.732 63.200 -0.060 0.000 1.067 169 S HN 0.451 nan 8.310 nan 0.000 0.546 170 N N -0.453 118.100 118.700 -0.245 0.000 3.043 170 N HA 0.292 5.027 4.740 -0.007 0.000 0.243 170 N C -0.428 175.048 175.510 -0.058 0.000 1.347 170 N CA -0.917 51.969 53.050 -0.274 0.000 0.896 170 N CB 0.881 39.034 38.487 -0.558 0.000 1.501 170 N HN 0.625 nan 8.380 nan 0.000 0.504 171 G N -0.186 108.660 108.800 0.078 0.000 2.574 171 G HA2 0.293 4.249 3.960 -0.007 0.000 0.248 171 G HA3 0.293 4.249 3.960 -0.007 0.000 0.248 171 G C -0.650 174.252 174.900 0.003 0.000 1.422 171 G CA -0.263 44.865 45.100 0.047 0.000 1.051 171 G HN 0.615 nan 8.290 nan 0.000 0.560 172 D N -0.376 120.024 120.400 -0.001 0.000 2.264 172 D HA 0.561 5.196 4.640 -0.007 0.000 0.249 172 D C 0.389 176.642 176.300 -0.078 0.000 1.070 172 D CA 0.551 54.508 54.000 -0.071 0.000 0.912 172 D CB 1.516 42.327 40.800 0.019 0.000 1.193 172 D HN 0.609 nan 8.370 nan 0.000 0.427 173 G N -0.622 108.052 108.800 -0.210 0.000 2.576 173 G HA2 0.522 4.478 3.960 -0.007 0.000 0.290 173 G HA3 0.522 4.478 3.960 -0.007 0.000 0.290 173 G C -1.582 173.369 174.900 0.085 0.000 1.442 173 G CA -0.442 44.684 45.100 0.043 0.000 0.792 173 G HN 0.330 nan 8.290 nan 0.000 0.491 174 V N -0.747 119.319 119.914 0.252 0.000 2.962 174 V HA 1.014 5.130 4.120 -0.007 0.000 0.313 174 V C 0.521 176.534 176.094 -0.136 0.000 1.099 174 V CA 0.133 62.546 62.300 0.189 0.000 0.971 174 V CB 1.956 33.909 31.823 0.217 0.000 1.028 174 V HN 1.653 nan 8.190 nan 0.000 0.430 175 G N 0.163 108.857 108.800 -0.176 0.000 2.623 175 G HA2 0.805 4.761 3.960 -0.007 0.000 0.290 175 G HA3 0.805 4.761 3.960 -0.007 0.000 0.290 175 G C -0.798 174.070 174.900 -0.053 0.000 1.437 175 G CA 0.032 44.887 45.100 -0.407 0.000 0.798 175 G HN 1.212 nan 8.290 nan 0.000 0.488 176 G N -1.162 107.639 108.800 0.001 0.000 2.645 176 G HA2 0.898 4.854 3.960 -0.007 0.000 0.292 176 G HA3 0.898 4.854 3.960 -0.007 0.000 0.292 176 G C -0.778 174.194 174.900 0.121 0.000 1.415 176 G CA 0.373 45.544 45.100 0.118 0.000 0.785 176 G HN 1.870 nan 8.290 nan 0.000 0.483 177 S N -1.304 114.493 115.700 0.163 0.000 2.537 177 S HA 0.779 5.245 4.470 -0.007 0.000 0.270 177 S C -1.265 173.446 174.600 0.186 0.000 1.142 177 S CA -0.762 57.522 58.200 0.140 0.000 0.870 177 S CB 1.654 64.915 63.200 0.102 0.000 1.112 177 S HN 0.757 nan 8.310 nan 0.000 0.466 178 I N 1.993 122.651 120.570 0.147 0.000 2.647 178 I HA 0.677 4.843 4.170 -0.007 0.000 0.295 178 I C -0.672 175.529 176.117 0.140 0.000 1.078 178 I CA -0.649 60.756 61.300 0.175 0.000 1.048 178 I CB 2.554 40.635 38.000 0.136 0.000 1.239 178 I HN 0.950 nan 8.210 nan 0.000 0.421 179 S N 4.205 120.013 115.700 0.181 0.000 2.536 179 S HA 0.642 5.107 4.470 -0.007 0.000 0.271 179 S C -1.493 173.280 174.600 0.288 0.000 1.134 179 S CA -0.798 57.513 58.200 0.185 0.000 0.897 179 S CB 2.085 65.363 63.200 0.130 0.000 1.094 179 S HN 0.539 nan 8.310 nan 0.000 0.473 180 Y N 0.825 121.204 120.300 0.132 0.000 2.386 180 Y HA 0.549 5.095 4.550 -0.007 0.000 0.334 180 Y C -1.036 174.965 175.900 0.169 0.000 1.002 180 Y CA -0.729 57.453 58.100 0.136 0.000 1.068 180 Y CB 1.846 40.371 38.460 0.109 0.000 1.203 180 Y HN 0.883 nan 8.280 nan 0.000 0.443 181 E N 5.496 125.444 120.200 -0.420 0.000 2.185 181 E HA 0.218 4.564 4.350 -0.007 0.000 0.261 181 E C -2.097 174.249 176.600 -0.423 0.000 0.879 181 E CA -0.888 55.342 56.400 -0.283 0.000 0.756 181 E CB 2.201 31.826 29.700 -0.126 0.000 1.152 181 E HN 0.515 nan 8.360 nan 0.000 0.416 182 Y N 2.283 122.381 120.300 -0.336 0.000 2.326 182 Y HA 0.148 4.694 4.550 -0.008 0.000 0.329 182 Y C -0.404 175.508 175.900 0.020 0.000 0.973 182 Y CA -0.922 57.072 58.100 -0.176 0.000 1.162 182 Y CB 0.846 39.249 38.460 -0.094 0.000 1.147 182 Y HN 0.592 nan 8.280 nan 0.000 0.456 183 E N 4.972 124.890 120.200 -0.470 0.000 2.272 183 E HA -0.288 4.058 4.350 -0.007 0.000 0.160 183 E C 1.083 177.642 176.600 -0.067 0.000 1.627 183 E CA 1.222 57.413 56.400 -0.349 0.000 0.641 183 E CB -1.064 28.309 29.700 -0.546 0.000 1.060 183 E HN 1.216 nan 8.360 nan 0.000 0.324 184 G N 0.505 109.234 108.800 -0.119 0.000 2.454 184 G HA2 -0.355 3.601 3.960 -0.007 0.000 0.225 184 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.225 184 G C 0.165 174.911 174.900 -0.257 0.000 1.138 184 G CA 0.060 45.003 45.100 -0.262 0.000 0.667 184 G HN 0.347 nan 8.290 nan 0.000 0.512 185 F N 2.031 121.969 119.950 -0.020 0.000 2.418 185 F HA 0.533 5.052 4.527 -0.013 0.000 0.341 185 F C 1.175 176.963 175.800 -0.019 0.000 1.120 185 F CA 0.832 58.858 58.000 0.043 0.000 1.232 185 F CB 1.574 40.654 39.000 0.133 0.000 1.175 185 F HN 0.380 nan 8.300 nan 0.000 0.569 186 G N 3.077 111.979 108.800 0.171 0.000 2.662 186 G HA2 0.638 4.594 3.960 -0.007 0.000 0.302 186 G HA3 0.638 4.594 3.960 -0.007 0.000 0.302 186 G C -2.011 173.121 174.900 0.387 0.000 1.389 186 G CA -0.520 44.702 45.100 0.204 0.000 0.998 186 G HN 0.638 nan 8.290 nan 0.000 0.502 187 I N 1.794 122.589 120.570 0.374 0.000 2.545 187 I HA 0.716 4.882 4.170 -0.007 0.000 0.292 187 I C -1.031 175.208 176.117 0.203 0.000 1.040 187 I CA -0.875 60.613 61.300 0.313 0.000 1.068 187 I CB 2.248 40.405 38.000 0.262 0.000 1.251 187 I HN 0.302 nan 8.210 nan 0.000 0.424 188 V N 5.467 125.406 119.914 0.041 0.000 2.932 188 V HA 0.804 4.920 4.120 -0.007 0.000 0.307 188 V C -0.170 175.906 176.094 -0.031 0.000 1.147 188 V CA -0.531 61.727 62.300 -0.069 0.000 0.951 188 V CB 1.888 33.501 31.823 -0.350 0.000 1.031 188 V HN 0.851 nan 8.190 nan 0.000 0.426 189 G N 1.784 110.600 108.800 0.025 0.000 2.638 189 G HA2 0.903 4.859 3.960 -0.007 0.000 0.302 189 G HA3 0.903 4.859 3.960 -0.007 0.000 0.302 189 G C -1.119 173.834 174.900 0.090 0.000 1.365 189 G CA -0.184 44.961 45.100 0.075 0.000 0.987 189 G HN 1.297 nan 8.290 nan 0.000 0.495 190 A N 0.917 123.825 122.820 0.145 0.000 2.547 190 A HA 0.801 5.116 4.320 -0.007 0.000 0.297 190 A C -2.017 175.717 177.584 0.250 0.000 1.056 190 A CA -0.635 51.492 52.037 0.150 0.000 0.688 190 A CB 1.639 20.693 19.000 0.090 0.000 1.282 190 A HN 1.565 nan 8.150 nan 0.000 0.400 191 Y N 0.603 120.921 120.300 0.029 0.000 2.534 191 Y HA 0.677 5.222 4.550 -0.008 0.000 0.345 191 Y C -0.069 175.705 175.900 -0.210 0.000 1.031 191 Y CA 0.086 58.195 58.100 0.014 0.000 1.022 191 Y CB 2.144 40.609 38.460 0.008 0.000 1.292 191 Y HN 1.278 nan 8.280 nan 0.000 0.459 192 G N 2.179 110.336 108.800 -1.072 0.000 2.746 192 G HA2 0.711 4.667 3.960 -0.007 0.000 0.297 192 G HA3 0.711 4.667 3.960 -0.007 0.000 0.297 192 G C -2.111 172.205 174.900 -0.973 0.000 1.426 192 G CA -0.364 43.952 45.100 -1.306 0.000 0.989 192 G HN 0.947 nan 8.290 nan 0.000 0.520 193 A N -0.005 122.537 122.820 -0.465 0.000 2.384 193 A HA 1.100 5.416 4.320 -0.007 0.000 0.312 193 A C -0.081 177.580 177.584 0.130 0.000 1.113 193 A CA -0.163 51.806 52.037 -0.114 0.000 0.779 193 A CB 1.929 20.925 19.000 -0.007 0.000 1.307 193 A HN 2.486 nan 8.150 nan 0.000 0.436 194 A N 0.849 123.664 122.820 -0.008 0.000 2.599 194 A HA 0.608 4.924 4.320 -0.007 0.000 0.294 194 A C -1.562 175.966 177.584 -0.094 0.000 1.055 194 A CA -0.742 51.288 52.037 -0.011 0.000 0.683 194 A CB 0.611 19.622 19.000 0.019 0.000 1.278 194 A HN 0.717 nan 8.150 nan 0.000 0.412 195 D N 0.848 121.238 120.400 -0.016 0.000 2.400 195 D HA 0.398 5.034 4.640 -0.007 0.000 0.238 195 D C 0.243 176.553 176.300 0.017 0.000 1.157 195 D CA 0.578 54.575 54.000 -0.005 0.000 0.889 195 D CB 0.441 41.256 40.800 0.025 0.000 1.199 195 D HN 0.452 nan 8.370 nan 0.000 0.436 196 R N -0.105 120.402 120.500 0.011 0.000 2.664 196 R HA 0.432 4.768 4.340 -0.007 0.000 0.286 196 R C 0.037 176.369 176.300 0.053 0.000 0.967 196 R CA -0.795 55.337 56.100 0.053 0.000 0.933 196 R CB 1.362 31.663 30.300 0.002 0.000 1.146 196 R HN 0.464 nan 8.270 nan 0.000 0.468 197 T N -0.473 114.118 114.554 0.062 0.000 2.860 197 T HA 0.037 4.383 4.350 -0.007 0.000 0.299 197 T C 1.090 175.816 174.700 0.044 0.000 1.045 197 T CA -0.770 61.356 62.100 0.043 0.000 1.071 197 T CB 0.599 69.486 68.868 0.032 0.000 0.985 197 T HN 0.415 nan 8.240 nan 0.000 0.537 198 N N 0.426 119.147 118.700 0.034 0.000 2.094 198 N HA -0.126 4.610 4.740 -0.007 0.000 0.191 198 N C 1.708 177.241 175.510 0.038 0.000 1.023 198 N CA 0.946 54.015 53.050 0.032 0.000 0.857 198 N CB -0.790 37.712 38.487 0.025 0.000 1.013 198 N HN 0.581 nan 8.380 nan 0.000 0.426 199 L N 1.666 122.911 121.223 0.036 0.000 2.043 199 L HA -0.187 4.149 4.340 -0.007 0.000 0.212 199 L C 2.063 178.972 176.870 0.065 0.000 1.075 199 L CA 1.713 56.576 54.840 0.039 0.000 0.752 199 L CB -0.810 41.266 42.059 0.028 0.000 0.891 199 L HN 0.188 nan 8.230 nan 0.000 0.432 200 Q N -0.915 118.941 119.800 0.093 0.000 2.172 200 Q HA -0.155 4.181 4.340 -0.007 0.000 0.200 200 Q C 2.084 178.170 176.000 0.144 0.000 0.964 200 Q CA 1.562 57.465 55.803 0.168 0.000 0.855 200 Q CB -0.006 28.847 28.738 0.192 0.000 0.918 200 Q HN 0.642 nan 8.270 nan 0.000 0.444 201 E N 0.230 120.483 120.200 0.089 0.000 2.152 201 E HA -0.090 4.256 4.350 -0.007 0.000 0.192 201 E C 1.659 178.293 176.600 0.057 0.000 0.983 201 E CA 0.677 57.118 56.400 0.069 0.000 0.818 201 E CB -0.000 29.727 29.700 0.046 0.000 0.758 201 E HN 0.276 nan 8.360 nan 0.000 0.467 202 A N 1.232 124.082 122.820 0.049 0.000 2.248 202 A HA -0.098 4.218 4.320 -0.007 0.000 0.210 202 A C 0.986 178.590 177.584 0.032 0.000 1.174 202 A CA 0.600 52.658 52.037 0.035 0.000 0.750 202 A CB -0.041 18.975 19.000 0.027 0.000 0.780 202 A HN 0.065 nan 8.150 nan 0.000 0.478 203 Q N -0.347 119.480 119.800 0.045 0.000 2.312 203 Q HA 0.219 4.555 4.340 -0.007 0.000 0.236 203 Q C -1.451 174.562 176.000 0.023 0.000 0.965 203 Q CA -2.014 53.806 55.803 0.028 0.000 0.894 203 Q CB 0.303 29.060 28.738 0.032 0.000 1.225 203 Q HN 0.207 nan 8.270 nan 0.000 0.478 204 P HA -0.063 nan 4.420 nan 0.000 0.217 204 P C 0.074 177.380 177.300 0.010 0.000 1.150 204 P CA 1.145 64.247 63.100 0.005 0.000 0.832 204 P CB 0.368 32.064 31.700 -0.007 0.000 0.787 205 L N -0.611 120.613 121.223 0.000 0.000 2.309 205 L HA 0.663 4.998 4.340 -0.007 0.000 0.282 205 L C 0.569 177.477 176.870 0.062 0.000 1.036 205 L CA -0.275 54.570 54.840 0.009 0.000 0.806 205 L CB 1.127 43.165 42.059 -0.035 0.000 1.220 205 L HN 0.110 nan 8.230 nan 0.000 0.429 206 G N 2.189 111.035 108.800 0.077 0.000 2.895 206 G HA2 -0.167 3.788 3.960 -0.007 0.000 0.686 206 G HA3 -0.167 3.788 3.960 -0.007 0.000 0.686 206 G C -1.297 173.652 174.900 0.082 0.000 1.108 206 G CA -0.676 44.492 45.100 0.113 0.000 0.761 206 G HN 0.906 nan 8.290 nan 0.000 0.611 207 N N 0.714 119.449 118.700 0.058 0.000 2.397 207 N HA 0.891 5.627 4.740 -0.007 0.000 0.291 207 N C 0.095 175.620 175.510 0.025 0.000 1.065 207 N CA 1.275 54.349 53.050 0.041 0.000 0.884 207 N CB 1.943 40.450 38.487 0.033 0.000 1.551 207 N HN 2.265 nan 8.380 nan 0.000 0.487 208 G N 1.693 110.503 108.800 0.018 0.000 2.350 208 G HA2 0.152 4.107 3.960 -0.007 0.000 0.304 208 G HA3 0.152 4.107 3.960 -0.007 0.000 0.304 208 G C -0.680 174.217 174.900 -0.005 0.000 1.421 208 G CA -0.510 44.591 45.100 0.002 0.000 0.934 208 G HN 0.547 nan 8.290 nan 0.000 0.632 209 K N -0.564 119.829 120.400 -0.012 0.000 2.367 209 K HA 0.385 4.701 4.320 -0.007 0.000 0.195 209 K C 0.619 177.197 176.600 -0.036 0.000 1.060 209 K CA 0.797 57.077 56.287 -0.011 0.000 1.022 209 K CB 0.195 32.696 32.500 0.001 0.000 0.894 209 K HN 0.394 nan 8.250 nan 0.000 0.540 210 K N -0.133 120.231 120.400 -0.059 0.000 2.371 210 K HA 0.642 4.957 4.320 -0.007 0.000 0.251 210 K C -1.474 175.012 176.600 -0.190 0.000 0.934 210 K CA -0.855 55.369 56.287 -0.104 0.000 0.798 210 K CB 2.157 34.625 32.500 -0.054 0.000 1.204 210 K HN 0.084 nan 8.250 nan 0.000 0.427 211 A N 1.974 124.580 122.820 -0.356 0.000 2.306 211 A HA 0.559 4.874 4.320 -0.007 0.000 0.330 211 A C -0.998 176.346 177.584 -0.400 0.000 1.146 211 A CA -0.346 51.367 52.037 -0.540 0.000 0.827 211 A CB 0.974 19.228 19.000 -1.242 0.000 1.178 211 A HN 0.750 nan 8.150 nan 0.000 0.490 212 E N 0.373 120.391 120.200 -0.303 0.000 2.291 212 E HA 0.432 4.778 4.350 -0.007 0.000 0.276 212 E C -1.630 174.882 176.600 -0.148 0.000 0.896 212 E CA -0.277 56.007 56.400 -0.193 0.000 0.774 212 E CB 1.640 31.325 29.700 -0.026 0.000 1.227 212 E HN 0.720 nan 8.360 nan 0.000 0.413 213 Q N 3.781 123.473 119.800 -0.180 0.000 2.331 213 Q HA 0.542 4.877 4.340 -0.007 0.000 0.272 213 Q C -1.382 174.598 176.000 -0.033 0.000 1.062 213 Q CA -0.873 54.871 55.803 -0.097 0.000 0.806 213 Q CB 2.256 31.000 28.738 0.010 0.000 1.312 213 Q HN 0.521 nan 8.270 nan 0.000 0.431 214 W N 0.657 121.932 121.300 -0.041 0.000 3.296 214 W HA 0.881 5.536 4.660 -0.009 0.000 0.314 214 W C -2.060 174.468 176.519 0.015 0.000 1.238 214 W CA -0.946 56.425 57.345 0.043 0.000 1.193 214 W CB 0.630 30.246 29.460 0.260 0.000 1.383 214 W HN 0.775 nan 8.180 nan 0.000 0.545 215 A N 1.862 124.859 122.820 0.296 0.000 2.602 215 A HA 0.936 5.252 4.320 -0.007 0.000 0.290 215 A C -0.896 176.847 177.584 0.265 0.000 1.114 215 A CA -0.629 51.468 52.037 0.100 0.000 0.683 215 A CB 1.617 20.572 19.000 -0.075 0.000 1.281 215 A HN 0.921 nan 8.150 nan 0.000 0.416 216 T N -1.397 113.278 114.554 0.203 0.000 2.933 216 T HA 0.774 5.119 4.350 -0.007 0.000 0.305 216 T C -0.213 174.537 174.700 0.084 0.000 1.092 216 T CA -0.071 62.138 62.100 0.182 0.000 1.008 216 T CB 1.647 70.708 68.868 0.322 0.000 1.102 216 T HN 1.868 nan 8.240 nan 0.000 0.469 217 G N 1.196 109.983 108.800 -0.022 0.000 2.571 217 G HA2 0.716 4.672 3.960 -0.007 0.000 0.304 217 G HA3 0.716 4.672 3.960 -0.007 0.000 0.304 217 G C -1.804 173.223 174.900 0.212 0.000 1.314 217 G CA -0.980 44.105 45.100 -0.026 0.000 0.975 217 G HN 1.002 nan 8.290 nan 0.000 0.485 218 L N 1.259 122.727 121.223 0.408 0.000 2.436 218 L HA 0.835 5.171 4.340 -0.007 0.000 0.268 218 L C -0.875 176.135 176.870 0.233 0.000 0.974 218 L CA -0.916 54.144 54.840 0.367 0.000 0.826 218 L CB 2.106 44.305 42.059 0.233 0.000 1.291 218 L HN 0.781 nan 8.230 nan 0.000 0.406 219 K N 3.041 123.458 120.400 0.028 0.000 2.532 219 K HA 0.459 4.775 4.320 -0.007 0.000 0.265 219 K C -2.135 174.233 176.600 -0.386 0.000 0.948 219 K CA -0.878 55.185 56.287 -0.373 0.000 0.842 219 K CB 2.132 34.054 32.500 -0.963 0.000 1.392 219 K HN 0.416 nan 8.250 nan 0.000 0.436 220 Y N 1.444 121.328 120.300 -0.693 0.000 2.350 220 Y HA 0.419 4.972 4.550 0.004 0.000 0.338 220 Y C -1.644 173.834 175.900 -0.702 0.000 0.961 220 Y CA -0.781 56.833 58.100 -0.810 0.000 1.100 220 Y CB 2.009 39.925 38.460 -0.907 0.000 1.179 220 Y HN 0.840 nan 8.280 nan 0.000 0.454 221 D N 5.186 124.858 120.400 -1.213 0.000 2.346 221 D HA 0.677 5.312 4.640 -0.007 0.000 0.255 221 D C -1.494 174.301 176.300 -0.841 0.000 1.276 221 D CA 0.144 53.649 54.000 -0.824 0.000 0.941 221 D CB 0.741 41.270 40.800 -0.453 0.000 1.199 221 D HN 0.857 nan 8.370 nan 0.000 0.537 222 A N 2.671 124.975 122.820 -0.860 0.000 2.522 222 A HA 0.493 4.809 4.320 -0.007 0.000 0.291 222 A C -0.270 177.156 177.584 -0.264 0.000 1.039 222 A CA -0.727 50.998 52.037 -0.519 0.000 0.643 222 A CB 0.527 19.225 19.000 -0.504 0.000 1.310 222 A HN 0.245 nan 8.150 nan 0.000 0.436 223 N N 1.313 119.930 118.700 -0.139 0.000 2.696 223 N HA -0.225 4.511 4.740 -0.007 0.000 0.249 223 N C 0.371 175.797 175.510 -0.140 0.000 1.090 223 N CA 1.658 54.673 53.050 -0.058 0.000 0.716 223 N CB -1.060 37.468 38.487 0.069 0.000 1.020 223 N HN 0.962 nan 8.380 nan 0.000 0.548 224 N N -2.927 115.599 118.700 -0.291 0.000 2.936 224 N HA -0.227 4.509 4.740 -0.007 0.000 0.236 224 N C -0.107 175.041 175.510 -0.604 0.000 0.930 224 N CA 1.367 54.065 53.050 -0.587 0.000 0.966 224 N CB -1.366 36.524 38.487 -0.995 0.000 1.090 224 N HN 0.584 nan 8.380 nan 0.000 0.592 225 I N 0.551 120.985 120.570 -0.226 0.000 2.472 225 I HA 0.242 4.408 4.170 -0.007 0.000 0.290 225 I C -0.067 176.026 176.117 -0.040 0.000 1.016 225 I CA -0.488 60.808 61.300 -0.007 0.000 1.348 225 I CB 0.781 38.913 38.000 0.220 0.000 1.417 225 I HN 0.025 nan 8.210 nan 0.000 0.521 226 Y N 7.452 127.691 120.300 -0.102 0.000 2.322 226 Y HA 0.573 5.118 4.550 -0.008 0.000 0.324 226 Y C -1.244 174.626 175.900 -0.049 0.000 1.027 226 Y CA -1.070 56.952 58.100 -0.131 0.000 1.179 226 Y CB 1.304 39.666 38.460 -0.164 0.000 1.136 226 Y HN 0.435 nan 8.280 nan 0.000 0.449 227 L N 3.656 124.697 121.223 -0.305 0.000 2.365 227 L HA 1.124 5.460 4.340 -0.007 0.000 0.273 227 L C -1.270 175.382 176.870 -0.363 0.000 1.000 227 L CA -0.713 54.022 54.840 -0.175 0.000 0.819 227 L CB 1.992 44.016 42.059 -0.058 0.000 1.284 227 L HN 0.558 nan 8.230 nan 0.000 0.418 228 A N 2.333 125.074 122.820 -0.133 0.000 2.549 228 A HA 0.990 5.306 4.320 -0.007 0.000 0.297 228 A C -1.083 176.547 177.584 0.076 0.000 1.061 228 A CA -0.089 51.904 52.037 -0.072 0.000 0.690 228 A CB 1.677 20.668 19.000 -0.016 0.000 1.287 228 A HN 1.517 nan 8.150 nan 0.000 0.402 229 A N 1.402 124.299 122.820 0.128 0.000 2.414 229 A HA 0.827 5.143 4.320 -0.007 0.000 0.306 229 A C -0.771 176.915 177.584 0.171 0.000 1.054 229 A CA -0.636 51.485 52.037 0.140 0.000 0.724 229 A CB 1.187 20.263 19.000 0.126 0.000 1.267 229 A HN 0.841 nan 8.150 nan 0.000 0.418 230 N N -0.029 118.753 118.700 0.137 0.000 2.295 230 N HA 0.544 5.280 4.740 -0.007 0.000 0.293 230 N C -1.901 173.693 175.510 0.140 0.000 1.040 230 N CA -0.244 52.872 53.050 0.109 0.000 0.840 230 N CB 1.987 40.498 38.487 0.039 0.000 1.468 230 N HN 0.658 nan 8.380 nan 0.000 0.478 231 Y N 1.321 121.633 120.300 0.020 0.000 2.391 231 Y HA 0.746 5.291 4.550 -0.008 0.000 0.341 231 Y C -0.311 175.511 175.900 -0.130 0.000 0.965 231 Y CA -0.407 57.681 58.100 -0.020 0.000 1.067 231 Y CB 1.537 40.027 38.460 0.049 0.000 1.199 231 Y HN 0.549 nan 8.280 nan 0.000 0.450 232 G N 4.008 112.122 108.800 -1.143 0.000 2.684 232 G HA2 0.589 4.545 3.960 -0.007 0.000 0.290 232 G HA3 0.589 4.545 3.960 -0.007 0.000 0.290 232 G C -1.951 172.083 174.900 -1.443 0.000 1.425 232 G CA -0.995 43.332 45.100 -1.287 0.000 0.822 232 G HN 0.542 nan 8.290 nan 0.000 0.482 233 E N -0.398 118.892 120.200 -1.517 0.000 2.293 233 E HA 0.575 4.920 4.350 -0.007 0.000 0.270 233 E C -0.754 175.503 176.600 -0.572 0.000 0.879 233 E CA -0.849 55.042 56.400 -0.849 0.000 0.756 233 E CB 2.604 31.994 29.700 -0.518 0.000 1.208 233 E HN 0.639 nan 8.360 nan 0.000 0.428 234 T N 0.098 114.487 114.554 -0.275 0.000 2.912 234 T HA 0.599 4.945 4.350 -0.007 0.000 0.288 234 T C -0.322 174.337 174.700 -0.069 0.000 1.030 234 T CA -1.017 60.995 62.100 -0.148 0.000 1.020 234 T CB 1.425 70.238 68.868 -0.090 0.000 1.056 234 T HN 0.241 nan 8.240 nan 0.000 0.480 235 R N 2.605 123.071 120.500 -0.057 0.000 2.483 235 R HA 0.345 4.681 4.340 -0.007 0.000 0.303 235 R C -0.465 175.779 176.300 -0.093 0.000 0.987 235 R CA -0.622 55.457 56.100 -0.035 0.000 0.881 235 R CB 1.177 31.483 30.300 0.009 0.000 1.177 235 R HN 0.914 nan 8.270 nan 0.000 0.451 236 N N 0.964 119.630 118.700 -0.056 0.000 2.725 236 N HA -0.236 4.500 4.740 -0.007 0.000 0.249 236 N C 0.176 175.536 175.510 -0.251 0.000 1.103 236 N CA 1.368 54.366 53.050 -0.087 0.000 0.707 236 N CB -0.901 37.515 38.487 -0.119 0.000 1.043 236 N HN 0.777 nan 8.380 nan 0.000 0.553 237 A N -1.648 121.089 122.820 -0.138 0.000 2.009 237 A HA 0.204 4.520 4.320 -0.007 0.000 0.197 237 A C 0.783 178.445 177.584 0.130 0.000 1.471 237 A CA 0.644 52.596 52.037 -0.143 0.000 0.973 237 A CB 0.239 19.161 19.000 -0.131 0.000 1.020 237 A HN 0.177 nan 8.150 nan 0.000 0.476 238 T N 4.318 118.954 114.554 0.137 0.000 2.799 238 T HA 0.398 4.744 4.350 -0.007 0.000 0.296 238 T C -2.649 172.119 174.700 0.113 0.000 0.947 238 T CA -0.713 61.407 62.100 0.032 0.000 1.141 238 T CB 0.906 69.770 68.868 -0.007 0.000 0.891 238 T HN 0.237 nan 8.240 nan 0.000 0.533 239 P HA 0.439 nan 4.420 nan 0.000 0.275 239 P C -0.594 176.517 177.300 -0.315 0.000 1.227 239 P CA -0.434 62.439 63.100 -0.378 0.000 0.781 239 P CB 0.481 31.944 31.700 -0.395 0.000 0.906 240 I N -1.871 118.505 120.570 -0.324 0.000 2.913 240 I HA 0.608 4.774 4.170 -0.007 0.000 0.302 240 I C -1.020 174.978 176.117 -0.200 0.000 1.246 240 I CA -0.793 60.388 61.300 -0.199 0.000 1.010 240 I CB 2.487 40.411 38.000 -0.128 0.000 1.259 240 I HN 0.036 nan 8.210 nan 0.000 0.434 241 T N 2.346 116.807 114.554 -0.154 0.000 2.848 241 T HA 0.314 4.659 4.350 -0.007 0.000 0.285 241 T C -0.572 174.037 174.700 -0.152 0.000 0.995 241 T CA -0.455 61.556 62.100 -0.149 0.000 0.970 241 T CB 1.186 69.971 68.868 -0.138 0.000 0.976 241 T HN 0.619 nan 8.240 nan 0.000 0.441 242 N N 2.451 121.068 118.700 -0.139 0.000 2.439 242 N HA 0.145 4.881 4.740 -0.007 0.000 0.243 242 N C 0.855 176.253 175.510 -0.187 0.000 1.088 242 N CA -0.207 52.744 53.050 -0.164 0.000 0.940 242 N CB 0.722 39.157 38.487 -0.087 0.000 1.180 242 N HN 0.491 nan 8.380 nan 0.000 0.505 243 K N 2.256 122.458 120.400 -0.330 0.000 2.362 243 K HA -0.021 4.294 4.320 -0.007 0.000 0.200 243 K C 0.672 177.194 176.600 -0.130 0.000 1.046 243 K CA 1.092 57.217 56.287 -0.270 0.000 0.952 243 K CB 0.115 32.411 32.500 -0.341 0.000 0.753 243 K HN 0.407 nan 8.250 nan 0.000 0.466 244 F N -0.051 119.895 119.950 -0.008 0.000 2.387 244 F HA -0.032 4.491 4.527 -0.007 0.000 0.294 244 F C 2.461 178.257 175.800 -0.006 0.000 1.093 244 F CA 0.905 58.902 58.000 -0.004 0.000 1.420 244 F CB -0.805 38.194 39.000 -0.001 0.000 1.086 244 F HN 0.005 nan 8.300 nan 0.000 0.531 245 T N -3.869 110.772 114.554 0.145 0.000 3.054 245 T HA 0.155 4.500 4.350 -0.007 0.000 0.255 245 T C 0.491 175.210 174.700 0.032 0.000 1.035 245 T CA -0.070 62.078 62.100 0.080 0.000 0.941 245 T CB -0.667 68.240 68.868 0.064 0.000 1.026 245 T HN 0.060 nan 8.240 nan 0.000 0.533 246 N N 2.539 121.245 118.700 0.011 0.000 2.629 246 N HA -0.147 4.589 4.740 -0.007 0.000 0.278 246 N C -0.671 174.822 175.510 -0.028 0.000 1.102 246 N CA 1.223 54.262 53.050 -0.019 0.000 0.759 246 N CB -1.183 37.298 38.487 -0.010 0.000 0.911 246 N HN 0.884 nan 8.380 nan 0.000 0.553 247 T N -1.769 112.758 114.554 -0.044 0.000 2.900 247 T HA 0.811 5.156 4.350 -0.007 0.000 0.295 247 T C -0.178 174.472 174.700 -0.084 0.000 1.044 247 T CA -0.838 61.232 62.100 -0.050 0.000 0.995 247 T CB 2.041 70.890 68.868 -0.032 0.000 1.072 247 T HN 0.080 nan 8.240 nan 0.000 0.473 248 S N -0.165 115.474 115.700 -0.100 0.000 2.634 248 S HA 1.025 5.491 4.470 -0.007 0.000 0.296 248 S C 0.390 174.873 174.600 -0.196 0.000 1.104 248 S CA -0.017 58.087 58.200 -0.161 0.000 0.920 248 S CB 1.724 64.823 63.200 -0.168 0.000 1.111 248 S HN 1.511 nan 8.310 nan 0.000 0.493 249 G N 0.446 109.035 108.800 -0.351 0.000 2.480 249 G HA2 0.269 4.224 3.960 -0.007 0.000 0.109 249 G HA3 0.269 4.224 3.960 -0.007 0.000 0.109 249 G C -2.101 172.320 174.900 -0.798 0.000 1.172 249 G CA -0.688 44.128 45.100 -0.474 0.000 1.091 249 G HN 0.515 nan 8.290 nan 0.000 0.464 250 F N 1.123 121.053 119.950 -0.034 0.000 2.576 250 F HA 0.746 5.269 4.527 -0.008 0.000 0.313 250 F C 0.601 176.380 175.800 -0.034 0.000 1.078 250 F CA -0.271 57.706 58.000 -0.039 0.000 0.921 250 F CB 2.474 41.467 39.000 -0.013 0.000 1.232 250 F HN 0.731 nan 8.300 nan 0.000 0.459 251 A N 2.117 125.028 122.820 0.151 0.000 2.404 251 A HA 0.207 4.523 4.320 -0.007 0.000 0.273 251 A C 1.055 178.685 177.584 0.077 0.000 1.144 251 A CA -0.406 51.678 52.037 0.077 0.000 0.806 251 A CB -0.094 18.931 19.000 0.041 0.000 1.080 251 A HN 0.902 nan 8.150 nan 0.000 0.509 252 N N 0.479 119.215 118.700 0.059 0.000 2.258 252 N HA -0.146 4.590 4.740 -0.007 0.000 0.187 252 N C 0.273 175.800 175.510 0.028 0.000 1.012 252 N CA 1.567 54.642 53.050 0.041 0.000 0.870 252 N CB 0.021 38.531 38.487 0.038 0.000 0.977 252 N HN 0.687 nan 8.380 nan 0.000 0.434 253 K N 0.126 120.541 120.400 0.026 0.000 2.557 253 K HA 0.186 4.502 4.320 -0.007 0.000 0.257 253 K C -1.487 175.115 176.600 0.004 0.000 0.933 253 K CA -0.580 55.717 56.287 0.017 0.000 0.820 253 K CB 1.295 33.815 32.500 0.032 0.000 1.330 253 K HN -0.033 nan 8.250 nan 0.000 0.432 254 T N 0.366 114.904 114.554 -0.027 0.000 2.906 254 T HA 0.590 4.936 4.350 -0.007 0.000 0.295 254 T C -0.867 173.772 174.700 -0.102 0.000 1.061 254 T CA -0.845 61.228 62.100 -0.045 0.000 1.000 254 T CB 1.541 70.383 68.868 -0.043 0.000 1.103 254 T HN 0.500 nan 8.240 nan 0.000 0.486 255 Q N 1.405 121.154 119.800 -0.084 0.000 2.322 255 Q HA 0.520 4.856 4.340 -0.007 0.000 0.265 255 Q C -1.309 174.581 176.000 -0.184 0.000 0.985 255 Q CA -0.773 54.947 55.803 -0.137 0.000 0.849 255 Q CB 1.464 30.236 28.738 0.056 0.000 1.274 255 Q HN 0.598 nan 8.270 nan 0.000 0.449 256 D N 2.011 122.173 120.400 -0.396 0.000 2.502 256 D HA 0.475 5.111 4.640 -0.007 0.000 0.249 256 D C -1.048 175.097 176.300 -0.258 0.000 1.092 256 D CA -0.358 53.467 54.000 -0.292 0.000 0.839 256 D CB 2.207 42.834 40.800 -0.288 0.000 1.264 256 D HN 0.135 nan 8.370 nan 0.000 0.511 257 V N 2.905 122.760 119.914 -0.098 0.000 2.686 257 V HA 0.456 4.572 4.120 -0.007 0.000 0.306 257 V C -0.984 175.085 176.094 -0.041 0.000 1.065 257 V CA -0.675 61.642 62.300 0.029 0.000 0.894 257 V CB 2.495 34.425 31.823 0.179 0.000 1.004 257 V HN 0.378 nan 8.190 nan 0.000 0.424 258 L N 5.751 126.982 121.223 0.014 0.000 2.431 258 L HA 0.676 5.012 4.340 -0.007 0.000 0.266 258 L C -0.963 175.949 176.870 0.069 0.000 0.978 258 L CA -0.278 54.553 54.840 -0.015 0.000 0.822 258 L CB 2.087 44.133 42.059 -0.021 0.000 1.310 258 L HN 0.500 nan 8.230 nan 0.000 0.409 259 L N 3.652 124.922 121.223 0.078 0.000 2.422 259 L HA 0.818 5.154 4.340 -0.007 0.000 0.264 259 L C -0.854 176.086 176.870 0.117 0.000 0.984 259 L CA -1.006 53.901 54.840 0.112 0.000 0.819 259 L CB 2.612 44.748 42.059 0.130 0.000 1.330 259 L HN 0.329 nan 8.230 nan 0.000 0.410 260 V N -0.474 119.519 119.914 0.131 0.000 2.733 260 V HA 0.919 5.035 4.120 -0.007 0.000 0.306 260 V C -0.465 175.723 176.094 0.156 0.000 1.084 260 V CA -0.695 61.698 62.300 0.155 0.000 0.905 260 V CB 1.559 33.501 31.823 0.199 0.000 1.010 260 V HN 0.830 nan 8.190 nan 0.000 0.424 261 A N 3.628 126.536 122.820 0.146 0.000 2.331 261 A HA 0.924 5.239 4.320 -0.007 0.000 0.320 261 A C -0.589 177.080 177.584 0.142 0.000 1.138 261 A CA -0.573 51.546 52.037 0.137 0.000 0.790 261 A CB 1.762 20.827 19.000 0.108 0.000 1.206 261 A HN 0.932 nan 8.150 nan 0.000 0.470 262 Q N 0.201 120.092 119.800 0.153 0.000 2.340 262 Q HA 0.472 4.807 4.340 -0.007 0.000 0.276 262 Q C -2.062 173.996 176.000 0.096 0.000 1.048 262 Q CA -0.480 55.386 55.803 0.105 0.000 0.832 262 Q CB 2.851 31.621 28.738 0.053 0.000 1.373 262 Q HN 0.774 nan 8.270 nan 0.000 0.409 263 Y N 0.887 121.115 120.300 -0.119 0.000 2.524 263 Y HA 0.504 5.056 4.550 0.003 0.000 0.344 263 Y C -1.148 174.516 175.900 -0.394 0.000 1.012 263 Y CA -0.628 57.317 58.100 -0.259 0.000 1.068 263 Y CB 2.100 40.348 38.460 -0.353 0.000 1.249 263 Y HN 0.517 nan 8.280 nan 0.000 0.468 264 Q N 3.955 123.160 119.800 -0.992 0.000 2.339 264 Q HA 0.409 4.744 4.340 -0.007 0.000 0.268 264 Q C -2.131 173.495 176.000 -0.623 0.000 1.027 264 Q CA -0.374 55.038 55.803 -0.652 0.000 0.759 264 Q CB 0.458 28.901 28.738 -0.492 0.000 1.244 264 Q HN 0.517 nan 8.270 nan 0.000 0.464 265 F N 1.870 121.738 119.950 -0.136 0.000 2.375 265 F HA 0.222 4.742 4.527 -0.013 0.000 0.333 265 F C 1.202 176.886 175.800 -0.194 0.000 1.104 265 F CA -0.520 57.408 58.000 -0.120 0.000 1.149 265 F CB 0.910 39.691 39.000 -0.365 0.000 1.190 265 F HN 0.591 nan 8.300 nan 0.000 0.533 266 D N 1.261 121.799 120.400 0.229 0.000 2.158 266 D HA -0.249 4.387 4.640 -0.007 0.000 0.197 266 D C 1.764 178.174 176.300 0.184 0.000 0.995 266 D CA 1.843 55.951 54.000 0.181 0.000 0.846 266 D CB -0.478 40.477 40.800 0.259 0.000 0.941 266 D HN 0.543 nan 8.370 nan 0.000 0.456 267 F N -2.053 118.015 119.950 0.196 0.000 2.789 267 F HA 0.494 5.015 4.527 -0.011 0.000 0.300 267 F C 1.603 177.537 175.800 0.224 0.000 1.132 267 F CA 0.427 58.538 58.000 0.185 0.000 1.404 267 F CB 0.253 39.361 39.000 0.180 0.000 1.114 267 F HN 0.021 nan 8.300 nan 0.000 0.584 268 G N 0.460 109.115 108.800 -0.241 0.000 3.006 268 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.195 268 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.195 268 G C -0.365 174.536 174.900 0.001 0.000 1.034 268 G CA -0.192 44.822 45.100 -0.144 0.000 0.807 268 G HN 0.195 nan 8.290 nan 0.000 0.469 269 L N 2.176 123.331 121.223 -0.113 0.000 2.477 269 L HA 0.449 4.785 4.340 -0.007 0.000 0.272 269 L C 0.561 177.554 176.870 0.204 0.000 1.157 269 L CA 0.435 55.381 54.840 0.176 0.000 0.889 269 L CB 0.744 42.897 42.059 0.158 0.000 1.158 269 L HN 0.410 nan 8.230 nan 0.000 0.473 270 R N 7.681 128.296 120.500 0.190 0.000 2.363 270 R HA 0.417 4.753 4.340 -0.007 0.000 0.297 270 R C -2.500 173.869 176.300 0.115 0.000 1.208 270 R CA -1.501 54.658 56.100 0.098 0.000 1.121 270 R CB 1.286 31.668 30.300 0.137 0.000 1.124 270 R HN 0.383 nan 8.270 nan 0.000 0.561 271 P HA 0.072 nan 4.420 nan 0.000 0.272 271 P C -0.963 176.396 177.300 0.099 0.000 1.223 271 P CA -0.210 62.974 63.100 0.139 0.000 0.784 271 P CB 1.668 33.477 31.700 0.183 0.000 0.923 272 S N 1.463 117.226 115.700 0.105 0.000 2.572 272 S HA 0.656 5.122 4.470 -0.007 0.000 0.274 272 S C -1.106 173.564 174.600 0.117 0.000 1.150 272 S CA -0.658 57.601 58.200 0.098 0.000 0.944 272 S CB 0.315 63.560 63.200 0.076 0.000 1.071 272 S HN 0.254 nan 8.310 nan 0.000 0.479 273 I N 3.135 123.780 120.570 0.126 0.000 2.545 273 I HA 0.817 4.983 4.170 -0.007 0.000 0.292 273 I C -0.193 176.024 176.117 0.166 0.000 1.040 273 I CA -0.572 60.818 61.300 0.150 0.000 1.068 273 I CB 2.050 40.135 38.000 0.141 0.000 1.251 273 I HN 0.770 nan 8.210 nan 0.000 0.424 274 A N 4.822 127.764 122.820 0.203 0.000 2.572 274 A HA 0.752 5.067 4.320 -0.007 0.000 0.295 274 A C -2.169 175.521 177.584 0.176 0.000 1.072 274 A CA -0.445 51.706 52.037 0.190 0.000 0.691 274 A CB 1.602 20.721 19.000 0.198 0.000 1.291 274 A HN 0.621 nan 8.150 nan 0.000 0.404 275 Y N 0.510 120.744 120.300 -0.110 0.000 2.442 275 Y HA 0.715 5.261 4.550 -0.007 0.000 0.344 275 Y C -0.588 175.069 175.900 -0.405 0.000 0.976 275 Y CA -0.187 57.677 58.100 -0.393 0.000 1.040 275 Y CB 2.452 40.619 38.460 -0.487 0.000 1.228 275 Y HN 0.667 nan 8.280 nan 0.000 0.451 276 T N 6.657 120.336 114.554 -1.458 0.000 3.071 276 T HA 0.371 4.717 4.350 -0.007 0.000 0.311 276 T C -1.599 172.314 174.700 -1.312 0.000 1.042 276 T CA -0.961 60.417 62.100 -1.202 0.000 1.028 276 T CB 1.108 69.266 68.868 -1.183 0.000 1.068 276 T HN 0.534 nan 8.240 nan 0.000 0.451 277 K N 2.029 121.949 120.400 -0.799 0.000 2.615 277 K HA 0.545 4.861 4.320 -0.007 0.000 0.249 277 K C -1.394 175.073 176.600 -0.222 0.000 0.977 277 K CA -0.450 55.551 56.287 -0.477 0.000 0.833 277 K CB 1.671 33.975 32.500 -0.326 0.000 1.208 277 K HN 0.575 nan 8.250 nan 0.000 0.443 278 S N 3.983 119.586 115.700 -0.162 0.000 2.552 278 S HA 0.459 4.924 4.470 -0.007 0.000 0.314 278 S C -1.461 173.115 174.600 -0.040 0.000 1.099 278 S CA -0.771 57.377 58.200 -0.086 0.000 1.070 278 S CB 0.541 63.709 63.200 -0.054 0.000 0.998 278 S HN 0.629 nan 8.310 nan 0.000 0.474 279 K N 3.033 123.418 120.400 -0.024 0.000 2.397 279 K HA 0.829 5.145 4.320 -0.007 0.000 0.253 279 K C -0.695 175.908 176.600 0.004 0.000 0.932 279 K CA -0.902 55.386 56.287 0.000 0.000 0.795 279 K CB 1.753 34.262 32.500 0.016 0.000 1.159 279 K HN 0.483 nan 8.250 nan 0.000 0.424 280 A N 3.355 126.182 122.820 0.011 0.000 2.293 280 A HA 0.545 4.860 4.320 -0.007 0.000 0.302 280 A C -0.857 176.740 177.584 0.021 0.000 1.119 280 A CA -0.616 51.429 52.037 0.014 0.000 0.823 280 A CB 0.573 19.581 19.000 0.013 0.000 1.097 280 A HN 0.815 nan 8.150 nan 0.000 0.491 281 K N 0.431 120.846 120.400 0.024 0.000 2.508 281 K HA 0.440 4.756 4.320 -0.007 0.000 0.260 281 K C -1.364 175.254 176.600 0.030 0.000 0.949 281 K CA -0.865 55.440 56.287 0.030 0.000 0.834 281 K CB 1.752 34.273 32.500 0.036 0.000 1.365 281 K HN 0.617 nan 8.250 nan 0.000 0.437 282 D N -0.031 120.387 120.400 0.031 0.000 2.837 282 D HA -0.136 4.500 4.640 -0.007 0.000 0.230 282 D C -0.527 175.790 176.300 0.029 0.000 1.152 282 D CA 0.713 54.732 54.000 0.031 0.000 0.736 282 D CB -1.544 39.276 40.800 0.032 0.000 1.084 282 D HN 0.109 nan 8.370 nan 0.000 0.429 283 V N 1.724 121.653 119.914 0.026 0.000 2.427 283 V HA 0.021 4.137 4.120 -0.007 0.000 0.268 283 V C 1.120 177.227 176.094 0.022 0.000 1.046 283 V CA -0.531 61.782 62.300 0.022 0.000 0.970 283 V CB 1.017 32.849 31.823 0.015 0.000 1.001 283 V HN 0.077 nan 8.190 nan 0.000 0.476 284 E N 4.456 124.668 120.200 0.021 0.000 2.480 284 E HA 0.155 4.500 4.350 -0.007 0.000 0.258 284 E C 1.192 177.806 176.600 0.023 0.000 0.984 284 E CA 0.658 57.072 56.400 0.022 0.000 0.930 284 E CB 0.215 29.927 29.700 0.022 0.000 0.936 284 E HN 1.016 nan 8.360 nan 0.000 0.466 285 G N 2.647 111.463 108.800 0.026 0.000 2.225 285 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.254 285 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.254 285 G C 0.619 175.542 174.900 0.037 0.000 0.988 285 G CA 0.423 45.542 45.100 0.031 0.000 0.625 285 G HN 0.530 nan 8.290 nan 0.000 0.527 286 I N -1.095 119.496 120.570 0.035 0.000 4.046 286 I HA 0.555 4.720 4.170 -0.007 0.000 0.285 286 I C 2.127 178.265 176.117 0.036 0.000 1.183 286 I CA 1.610 62.934 61.300 0.040 0.000 1.337 286 I CB 0.176 38.201 38.000 0.042 0.000 1.478 286 I HN 1.183 nan 8.210 nan 0.000 0.452 287 G N 0.624 109.442 108.800 0.031 0.000 3.298 287 G HA2 -0.206 3.749 3.960 -0.007 0.000 0.260 287 G HA3 -0.206 3.749 3.960 -0.007 0.000 0.260 287 G C -0.755 174.164 174.900 0.031 0.000 1.681 287 G CA -0.034 45.085 45.100 0.031 0.000 1.094 287 G HN 0.225 nan 8.290 nan 0.000 0.575 288 D N 1.286 121.706 120.400 0.033 0.000 2.198 288 D HA 0.609 5.245 4.640 -0.007 0.000 0.245 288 D C 0.168 176.488 176.300 0.033 0.000 1.079 288 D CA 0.158 54.178 54.000 0.033 0.000 0.854 288 D CB 1.862 42.684 40.800 0.036 0.000 1.148 288 D HN 0.746 nan 8.370 nan 0.000 0.456 289 V N 0.840 120.772 119.914 0.029 0.000 2.888 289 V HA 0.322 4.438 4.120 -0.007 0.000 0.309 289 V C -0.553 175.555 176.094 0.024 0.000 1.114 289 V CA -1.135 61.181 62.300 0.027 0.000 0.940 289 V CB 2.387 34.221 31.823 0.017 0.000 1.021 289 V HN 0.261 nan 8.190 nan 0.000 0.426 290 D N 2.097 122.514 120.400 0.028 0.000 2.304 290 D HA 0.514 5.150 4.640 -0.007 0.000 0.250 290 D C 0.725 177.038 176.300 0.022 0.000 1.107 290 D CA -0.068 53.945 54.000 0.023 0.000 0.885 290 D CB 1.878 42.696 40.800 0.029 0.000 1.192 290 D HN 0.454 nan 8.370 nan 0.000 0.436 291 L N 0.849 122.084 121.223 0.019 0.000 2.445 291 L HA 0.227 4.563 4.340 -0.007 0.000 0.207 291 L C 0.212 177.116 176.870 0.057 0.000 1.053 291 L CA 0.285 55.147 54.840 0.037 0.000 0.841 291 L CB 0.237 42.326 42.059 0.050 0.000 1.074 291 L HN 0.131 nan 8.230 nan 0.000 0.479 292 V N 0.150 120.077 119.914 0.022 0.000 2.789 292 V HA 0.507 4.623 4.120 -0.007 0.000 0.311 292 V C -1.120 174.901 176.094 -0.121 0.000 1.073 292 V CA -0.651 61.656 62.300 0.012 0.000 0.921 292 V CB 1.953 33.770 31.823 -0.010 0.000 1.009 292 V HN 0.214 nan 8.190 nan 0.000 0.426 293 N N 3.115 121.740 118.700 -0.124 0.000 2.976 293 N HA 0.417 5.153 4.740 -0.007 0.000 0.249 293 N C -1.670 173.765 175.510 -0.125 0.000 1.258 293 N CA -0.367 52.552 53.050 -0.218 0.000 0.864 293 N CB 1.574 40.029 38.487 -0.052 0.000 1.551 293 N HN 0.762 nan 8.380 nan 0.000 0.607 294 Y N 0.770 120.867 120.300 -0.339 0.000 2.677 294 Y HA 0.725 5.269 4.550 -0.009 0.000 0.334 294 Y C -1.880 173.852 175.900 -0.279 0.000 1.196 294 Y CA -1.317 56.650 58.100 -0.222 0.000 1.059 294 Y CB 0.623 38.884 38.460 -0.331 0.000 1.315 294 Y HN 0.061 nan 8.280 nan 0.000 0.455 295 F N 1.297 121.408 119.950 0.268 0.000 2.507 295 F HA 0.600 5.119 4.527 -0.012 0.000 0.327 295 F C -0.018 175.913 175.800 0.217 0.000 1.068 295 F CA -0.730 57.425 58.000 0.258 0.000 0.965 295 F CB 1.993 41.089 39.000 0.159 0.000 1.192 295 F HN 0.599 nan 8.300 nan 0.000 0.476 296 E N 1.864 122.283 120.200 0.365 0.000 2.234 296 E HA 0.507 4.853 4.350 -0.007 0.000 0.266 296 E C -1.983 174.724 176.600 0.178 0.000 0.877 296 E CA -0.435 56.091 56.400 0.211 0.000 0.758 296 E CB 2.312 32.125 29.700 0.189 0.000 1.170 296 E HN 0.427 nan 8.360 nan 0.000 0.415 297 V N 2.951 122.945 119.914 0.132 0.000 2.495 297 V HA 0.847 4.963 4.120 -0.007 0.000 0.298 297 V C 0.209 176.405 176.094 0.169 0.000 1.031 297 V CA -0.069 62.301 62.300 0.117 0.000 0.871 297 V CB 1.638 33.480 31.823 0.032 0.000 0.988 297 V HN 0.759 nan 8.190 nan 0.000 0.432 298 G N 3.100 111.990 108.800 0.151 0.000 2.632 298 G HA2 0.784 4.739 3.960 -0.007 0.000 0.292 298 G HA3 0.784 4.739 3.960 -0.007 0.000 0.292 298 G C -1.535 173.447 174.900 0.136 0.000 1.465 298 G CA 0.048 45.242 45.100 0.158 0.000 0.824 298 G HN 1.104 nan 8.290 nan 0.000 0.509 299 A N 0.158 123.065 122.820 0.145 0.000 2.475 299 A HA 0.943 5.259 4.320 -0.007 0.000 0.301 299 A C -0.300 177.369 177.584 0.141 0.000 1.059 299 A CA -0.594 51.526 52.037 0.138 0.000 0.710 299 A CB 1.886 20.974 19.000 0.146 0.000 1.288 299 A HN 1.076 nan 8.150 nan 0.000 0.408 300 T N 0.938 115.554 114.554 0.103 0.000 2.829 300 T HA 0.514 4.859 4.350 -0.007 0.000 0.280 300 T C -1.154 173.542 174.700 -0.006 0.000 0.999 300 T CA -0.078 62.030 62.100 0.013 0.000 0.983 300 T CB 0.986 69.760 68.868 -0.156 0.000 0.968 300 T HN 0.500 nan 8.240 nan 0.000 0.446 301 Y N 2.396 122.534 120.300 -0.269 0.000 2.334 301 Y HA 0.463 5.007 4.550 -0.010 0.000 0.336 301 Y C -1.251 174.333 175.900 -0.526 0.000 0.960 301 Y CA -1.292 56.611 58.100 -0.329 0.000 1.164 301 Y CB 0.683 38.939 38.460 -0.339 0.000 1.155 301 Y HN 0.635 nan 8.280 nan 0.000 0.478 302 Y N 6.977 126.900 120.300 -0.627 0.000 2.477 302 Y HA 0.150 4.695 4.550 -0.009 0.000 0.349 302 Y C 0.219 175.648 175.900 -0.785 0.000 0.977 302 Y CA -0.358 57.434 58.100 -0.515 0.000 1.214 302 Y CB 0.225 38.524 38.460 -0.269 0.000 1.124 302 Y HN 0.705 nan 8.280 nan 0.000 0.521 303 F N 1.215 120.972 119.950 -0.323 0.000 2.186 303 F HA -0.125 4.400 4.527 -0.004 0.000 0.299 303 F C 0.677 176.435 175.800 -0.070 0.000 1.090 303 F CA 0.807 58.677 58.000 -0.217 0.000 1.307 303 F CB -0.165 38.795 39.000 -0.067 0.000 1.019 303 F HN 0.568 nan 8.300 nan 0.000 0.489 304 N N -1.907 116.902 118.700 0.182 0.000 3.395 304 N HA 0.045 4.781 4.740 -0.007 0.000 0.293 304 N C -0.108 175.471 175.510 0.115 0.000 1.489 304 N CA -0.715 52.404 53.050 0.114 0.000 0.871 304 N CB 0.180 38.731 38.487 0.106 0.000 1.649 304 N HN -0.199 nan 8.380 nan 0.000 0.501 305 K N -0.472 119.960 120.400 0.055 0.000 2.574 305 K HA 0.042 4.358 4.320 -0.007 0.000 0.193 305 K C -0.350 176.265 176.600 0.025 0.000 1.035 305 K CA 1.230 57.532 56.287 0.027 0.000 0.982 305 K CB -0.589 31.904 32.500 -0.011 0.000 0.795 305 K HN 0.602 nan 8.250 nan 0.000 0.491 306 N N -0.874 117.851 118.700 0.041 0.000 2.460 306 N HA 0.119 4.855 4.740 -0.007 0.000 0.193 306 N C -0.260 175.239 175.510 -0.019 0.000 1.080 306 N CA -0.211 52.815 53.050 -0.040 0.000 0.869 306 N CB 0.421 38.909 38.487 0.001 0.000 1.201 306 N HN 0.017 nan 8.380 nan 0.000 0.457 307 M N 0.723 120.401 119.600 0.129 0.000 2.465 307 M HA 0.460 4.936 4.480 -0.007 0.000 0.316 307 M C -1.461 175.022 176.300 0.306 0.000 1.121 307 M CA -0.518 54.905 55.300 0.206 0.000 0.934 307 M CB 1.861 34.567 32.600 0.178 0.000 1.692 307 M HN 0.066 nan 8.290 nan 0.000 0.444 308 S N 1.171 117.028 115.700 0.261 0.000 2.625 308 S HA 0.904 5.370 4.470 -0.007 0.000 0.271 308 S C -0.910 173.781 174.600 0.151 0.000 1.161 308 S CA -0.808 57.462 58.200 0.117 0.000 0.820 308 S CB 1.917 65.025 63.200 -0.153 0.000 1.137 308 S HN 0.819 nan 8.310 nan 0.000 0.470 309 T N 0.603 115.175 114.554 0.031 0.000 2.894 309 T HA 0.760 5.106 4.350 -0.007 0.000 0.309 309 T C -2.122 172.565 174.700 -0.022 0.000 1.208 309 T CA -0.583 61.504 62.100 -0.022 0.000 1.016 309 T CB 1.140 70.091 68.868 0.138 0.000 1.192 309 T HN 1.154 nan 8.240 nan 0.000 0.491 310 Y N -0.015 120.295 120.300 0.016 0.000 2.670 310 Y HA 0.834 5.379 4.550 -0.007 0.000 0.334 310 Y C -1.797 174.138 175.900 0.058 0.000 1.185 310 Y CA -1.342 56.764 58.100 0.009 0.000 1.053 310 Y CB 0.765 39.204 38.460 -0.034 0.000 1.298 310 Y HN 0.406 nan 8.280 nan 0.000 0.459 311 V N 1.434 121.552 119.914 0.341 0.000 2.686 311 V HA 0.475 4.591 4.120 -0.007 0.000 0.306 311 V C -1.561 174.705 176.094 0.286 0.000 1.065 311 V CA -0.538 61.928 62.300 0.278 0.000 0.894 311 V CB 1.697 33.630 31.823 0.183 0.000 1.004 311 V HN 0.808 nan 8.190 nan 0.000 0.424 312 D N 2.263 122.838 120.400 0.292 0.000 2.549 312 D HA 0.322 4.957 4.640 -0.007 0.000 0.251 312 D C -1.488 175.019 176.300 0.345 0.000 1.153 312 D CA -0.237 53.934 54.000 0.285 0.000 0.861 312 D CB 1.514 42.424 40.800 0.183 0.000 1.207 312 D HN 0.598 nan 8.370 nan 0.000 0.543 313 Y N 4.691 125.084 120.300 0.155 0.000 2.353 313 Y HA 0.368 4.915 4.550 -0.005 0.000 0.340 313 Y C -0.347 175.527 175.900 -0.043 0.000 0.972 313 Y CA -0.980 57.162 58.100 0.070 0.000 1.157 313 Y CB 0.725 39.222 38.460 0.060 0.000 1.157 313 Y HN 0.245 nan 8.280 nan 0.000 0.495 314 I N 8.100 128.750 120.570 0.133 0.000 2.304 314 I HA 0.175 4.340 4.170 -0.007 0.000 0.291 314 I C -0.231 175.923 176.117 0.062 0.000 1.018 314 I CA -0.559 60.606 61.300 -0.226 0.000 1.260 314 I CB 1.049 38.457 38.000 -0.986 0.000 1.390 314 I HN 0.607 nan 8.210 nan 0.000 0.475 315 I N 6.433 127.051 120.570 0.081 0.000 2.256 315 I HA 0.112 4.278 4.170 -0.007 0.000 0.294 315 I C 0.582 176.777 176.117 0.130 0.000 1.127 315 I CA -0.233 61.138 61.300 0.119 0.000 1.247 315 I CB -0.149 37.884 38.000 0.054 0.000 1.460 315 I HN 0.425 nan 8.210 nan 0.000 0.511 316 N N 4.315 123.055 118.700 0.067 0.000 2.442 316 N HA 0.030 4.766 4.740 -0.007 0.000 0.265 316 N C 0.630 176.209 175.510 0.115 0.000 1.138 316 N CA 0.293 53.381 53.050 0.062 0.000 0.956 316 N CB 1.256 39.762 38.487 0.032 0.000 1.067 316 N HN 0.413 nan 8.380 nan 0.000 0.474 317 Q N 3.215 123.097 119.800 0.137 0.000 2.297 317 Q HA 0.285 4.620 4.340 -0.007 0.000 0.203 317 Q C 0.108 176.170 176.000 0.104 0.000 0.931 317 Q CA 0.053 55.941 55.803 0.141 0.000 0.885 317 Q CB 0.187 29.035 28.738 0.184 0.000 0.991 317 Q HN 0.647 nan 8.270 nan 0.000 0.498 318 I N 3.564 124.188 120.570 0.090 0.000 3.089 318 I HA -0.179 3.987 4.170 -0.007 0.000 0.321 318 I C -0.026 176.139 176.117 0.079 0.000 1.222 318 I CA 0.611 61.958 61.300 0.080 0.000 1.452 318 I CB -0.786 37.265 38.000 0.084 0.000 1.321 318 I HN 0.345 nan 8.210 nan 0.000 0.539 319 D N 4.643 125.087 120.400 0.074 0.000 2.339 319 D HA 0.061 4.696 4.640 -0.007 0.000 0.245 319 D C 0.906 177.252 176.300 0.076 0.000 1.115 319 D CA -0.546 53.497 54.000 0.072 0.000 0.917 319 D CB 0.521 41.361 40.800 0.067 0.000 1.192 319 D HN 0.516 nan 8.370 nan 0.000 0.428 320 S N -0.580 115.164 115.700 0.073 0.000 2.607 320 S HA -0.138 4.328 4.470 -0.007 0.000 0.224 320 S C 0.947 175.602 174.600 0.092 0.000 0.969 320 S CA 0.128 58.376 58.200 0.080 0.000 0.927 320 S CB -0.074 63.166 63.200 0.068 0.000 0.772 320 S HN 0.530 nan 8.310 nan 0.000 0.533 321 D N 2.279 122.731 120.400 0.087 0.000 2.339 321 D HA 0.045 4.680 4.640 -0.007 0.000 0.217 321 D C 0.210 176.585 176.300 0.124 0.000 1.050 321 D CA -0.197 53.858 54.000 0.093 0.000 0.856 321 D CB -0.540 40.301 40.800 0.068 0.000 0.922 321 D HN 0.313 nan 8.370 nan 0.000 0.518 322 N N 1.487 120.260 118.700 0.121 0.000 2.365 322 N HA -0.099 4.637 4.740 -0.007 0.000 0.265 322 N C 0.877 176.475 175.510 0.148 0.000 1.288 322 N CA 0.339 53.452 53.050 0.105 0.000 0.869 322 N CB 0.600 39.128 38.487 0.068 0.000 1.071 322 N HN 0.105 nan 8.380 nan 0.000 0.480 323 K N 3.301 123.781 120.400 0.133 0.000 2.442 323 K HA -0.051 4.264 4.320 -0.007 0.000 0.198 323 K C 1.120 177.764 176.600 0.074 0.000 1.044 323 K CA 0.743 57.145 56.287 0.192 0.000 0.948 323 K CB 0.268 32.847 32.500 0.132 0.000 0.762 323 K HN 0.606 nan 8.250 nan 0.000 0.472 324 L N -0.762 120.416 121.223 -0.076 0.000 2.693 324 L HA 0.136 4.472 4.340 -0.007 0.000 0.235 324 L C 0.882 177.493 176.870 -0.432 0.000 1.127 324 L CA 0.083 54.779 54.840 -0.239 0.000 0.914 324 L CB 0.607 42.589 42.059 -0.128 0.000 1.193 324 L HN 0.332 nan 8.230 nan 0.000 0.502 325 G N 0.415 108.973 108.800 -0.403 0.000 2.143 325 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.249 325 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.249 325 G C 0.290 175.113 174.900 -0.129 0.000 0.981 325 G CA 0.109 45.005 45.100 -0.339 0.000 0.665 325 G HN 0.082 nan 8.290 nan 0.000 0.528 326 V N 1.202 121.070 119.914 -0.076 0.000 2.617 326 V HA 0.422 4.537 4.120 -0.007 0.000 0.304 326 V C 1.740 177.847 176.094 0.022 0.000 1.040 326 V CA 0.402 62.692 62.300 -0.017 0.000 1.149 326 V CB 0.653 32.483 31.823 0.011 0.000 0.914 326 V HN 0.914 nan 8.190 nan 0.000 0.487 327 G N 3.702 112.521 108.800 0.031 0.000 2.321 327 G HA2 0.246 4.201 3.960 -0.007 0.000 0.237 327 G HA3 0.246 4.201 3.960 -0.007 0.000 0.237 327 G C 0.894 175.843 174.900 0.082 0.000 1.282 327 G CA 0.265 45.397 45.100 0.054 0.000 0.886 327 G HN 1.073 nan 8.290 nan 0.000 0.528 328 S N 0.611 116.358 115.700 0.078 0.000 2.526 328 S HA 0.147 4.613 4.470 -0.007 0.000 0.220 328 S C 0.408 175.057 174.600 0.082 0.000 1.017 328 S CA -0.266 57.983 58.200 0.083 0.000 0.930 328 S CB 0.425 63.671 63.200 0.077 0.000 0.856 328 S HN 0.567 nan 8.310 nan 0.000 0.497 329 D N 2.250 122.696 120.400 0.078 0.000 2.358 329 D HA 0.254 4.890 4.640 -0.007 0.000 0.244 329 D C -0.709 175.634 176.300 0.071 0.000 1.163 329 D CA 0.170 54.213 54.000 0.072 0.000 0.945 329 D CB 0.727 41.566 40.800 0.065 0.000 1.152 329 D HN 0.184 nan 8.370 nan 0.000 0.451 330 D N -0.440 119.998 120.400 0.063 0.000 2.423 330 D HA 0.428 5.063 4.640 -0.007 0.000 0.255 330 D C -0.435 175.854 176.300 -0.019 0.000 1.174 330 D CA 0.242 54.265 54.000 0.038 0.000 1.008 330 D CB 1.054 41.920 40.800 0.109 0.000 1.101 330 D HN 0.101 nan 8.370 nan 0.000 0.516 331 T N -0.605 113.879 114.554 -0.116 0.000 2.982 331 T HA 0.501 4.847 4.350 -0.007 0.000 0.321 331 T C -0.957 173.609 174.700 -0.224 0.000 1.229 331 T CA -0.838 61.179 62.100 -0.138 0.000 1.044 331 T CB 1.337 70.112 68.868 -0.155 0.000 1.184 331 T HN 0.214 nan 8.240 nan 0.000 0.477 332 V N -0.122 119.728 119.914 -0.108 0.000 2.540 332 V HA 0.996 5.111 4.120 -0.007 0.000 0.302 332 V C 0.029 176.263 176.094 0.233 0.000 1.035 332 V CA -1.193 61.103 62.300 -0.007 0.000 0.873 332 V CB 1.061 32.802 31.823 -0.136 0.000 0.992 332 V HN 1.165 nan 8.190 nan 0.000 0.428 333 A N 4.224 127.210 122.820 0.277 0.000 2.306 333 A HA 0.893 5.209 4.320 -0.007 0.000 0.314 333 A C -0.351 177.439 177.584 0.344 0.000 1.164 333 A CA -0.620 51.589 52.037 0.287 0.000 0.822 333 A CB 1.352 20.393 19.000 0.069 0.000 1.130 333 A HN 1.420 nan 8.150 nan 0.000 0.496 334 V N 1.065 121.194 119.914 0.358 0.000 2.531 334 V HA 0.790 4.906 4.120 -0.007 0.000 0.301 334 V C 0.418 176.526 176.094 0.023 0.000 1.034 334 V CA -0.059 62.363 62.300 0.203 0.000 0.865 334 V CB 1.594 33.582 31.823 0.275 0.000 0.995 334 V HN 1.304 nan 8.190 nan 0.000 0.424 335 G N 3.158 111.725 108.800 -0.388 0.000 2.620 335 G HA2 0.790 4.745 3.960 -0.007 0.000 0.301 335 G HA3 0.790 4.745 3.960 -0.007 0.000 0.301 335 G C -1.722 172.848 174.900 -0.550 0.000 1.347 335 G CA -0.630 44.096 45.100 -0.622 0.000 0.971 335 G HN 0.834 nan 8.290 nan 0.000 0.488 336 I N 1.500 121.915 120.570 -0.258 0.000 2.478 336 I HA 0.663 4.828 4.170 -0.007 0.000 0.287 336 I C -1.369 174.721 176.117 -0.046 0.000 1.042 336 I CA -0.909 60.326 61.300 -0.108 0.000 1.067 336 I CB 1.947 39.933 38.000 -0.023 0.000 1.233 336 I HN 0.259 nan 8.210 nan 0.000 0.431 337 V N 7.921 127.846 119.914 0.018 0.000 2.443 337 V HA 0.324 4.440 4.120 -0.007 0.000 0.293 337 V C -1.088 175.079 176.094 0.122 0.000 1.021 337 V CA -0.610 61.724 62.300 0.056 0.000 0.848 337 V CB 1.509 33.380 31.823 0.080 0.000 0.998 337 V HN 0.626 nan 8.190 nan 0.000 0.424 338 Y N 5.850 126.168 120.300 0.029 0.000 2.330 338 Y HA 0.676 5.222 4.550 -0.007 0.000 0.336 338 Y C 0.109 176.076 175.900 0.111 0.000 1.036 338 Y CA -0.254 57.887 58.100 0.067 0.000 1.125 338 Y CB 1.236 39.728 38.460 0.053 0.000 1.194 338 Y HN 0.738 nan 8.280 nan 0.000 0.469 339 Q N 5.643 125.021 119.800 -0.703 0.000 2.544 339 Q HA 0.612 4.947 4.340 -0.007 0.000 0.291 339 Q C -1.850 173.849 176.000 -0.502 0.000 1.068 339 Q CA -0.868 54.666 55.803 -0.449 0.000 0.785 339 Q CB 3.098 31.716 28.738 -0.200 0.000 1.481 339 Q HN 0.700 nan 8.270 nan 0.000 0.430 340 F N 0.000 119.800 119.950 -0.251 0.000 2.286 340 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 340 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 340 F CB 0.000 39.022 39.000 0.037 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574