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 3ktc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYNYPEFGA GLWHFANYID RYAVDGYGPA LSTIDQINAA KEVGELSYVD DATA SEQUENCE LPYPFTPGVT LSEVKDALKD AGLKAIGITP EIYLQKWSRG AFTNPDPAAR DATA SEQUENCE AAAFELXHES AGIVRELGAN YVKVWPGQDG WDYPFQVSHK NLWKLAVDGX DATA SEQUENCE RDLAGANPDV KFAIEYKPRE PRVKXTWDSA ARTLLGIEDI GLDNVGVLLD DATA SEQUENCE FGHALYGGES PADSAQLIID RGRLFGXDVN DNLRGWDDDL VVGTVHXTEI DATA SEQUENCE FEFFYVLKIN NWQGVWQLDQ FPFRENHVEA AQLSIRFLKH IYRALDKLDI DATA SEQUENCE PALQAAQEAQ NPLQAQRIVQ DALLSSITVS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.429 177.584 -0.258 0.000 1.274 2 A CA 0.000 51.928 52.037 -0.181 0.000 0.836 2 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 3 T N 1.360 115.645 114.554 -0.449 0.000 2.876 3 T HA 0.761 5.115 4.350 0.006 0.000 0.289 3 T C -1.626 172.713 174.700 -0.601 0.000 1.014 3 T CA -0.177 61.716 62.100 -0.345 0.000 0.986 3 T CB 0.555 69.321 68.868 -0.171 0.000 1.021 3 T HN 0.552 nan 8.240 nan 0.000 0.458 4 Y N 2.602 122.777 120.300 -0.208 0.000 2.462 4 Y HA 0.480 5.033 4.550 0.005 0.000 0.346 4 Y C 0.370 175.990 175.900 -0.466 0.000 0.976 4 Y CA -1.232 56.649 58.100 -0.365 0.000 1.044 4 Y CB 1.631 39.662 38.460 -0.716 0.000 1.230 4 Y HN 0.490 nan 8.280 nan 0.000 0.455 5 N N 2.847 121.436 118.700 -0.186 0.000 2.645 5 N HA 0.143 4.886 4.740 0.006 0.000 0.233 5 N C -1.185 174.049 175.510 -0.461 0.000 1.058 5 N CA -0.377 52.538 53.050 -0.226 0.000 0.942 5 N CB -0.082 38.337 38.487 -0.114 0.000 1.210 5 N HN 0.495 nan 8.380 nan 0.000 0.512 6 Y N 1.397 121.452 120.300 -0.407 0.000 2.457 6 Y HA 0.144 4.697 4.550 0.005 0.000 0.341 6 Y C -1.369 173.999 175.900 -0.887 0.000 1.240 6 Y CA -1.298 56.308 58.100 -0.823 0.000 1.437 6 Y CB -0.289 37.905 38.460 -0.443 0.000 1.328 6 Y HN 0.383 nan 8.280 nan 0.000 0.588 7 P HA 0.010 nan 4.420 nan 0.000 0.270 7 P C -0.816 175.831 177.300 -1.089 0.000 1.223 7 P CA -0.163 62.260 63.100 -1.128 0.000 0.785 7 P CB 0.501 31.031 31.700 -1.950 0.000 0.923 8 E N 0.432 120.239 120.200 -0.654 0.000 2.354 8 E HA 0.243 4.596 4.350 0.006 0.000 0.269 8 E C -0.633 175.704 176.600 -0.439 0.000 1.036 8 E CA 0.022 56.190 56.400 -0.387 0.000 0.876 8 E CB 0.196 29.901 29.700 0.007 0.000 1.009 8 E HN 0.281 nan 8.360 nan 0.000 0.416 9 F N 0.555 120.571 119.950 0.110 0.000 2.492 9 F HA 0.625 5.156 4.527 0.006 0.000 0.327 9 F C 0.865 176.796 175.800 0.220 0.000 1.079 9 F CA -0.467 57.633 58.000 0.166 0.000 0.967 9 F CB 2.029 41.081 39.000 0.086 0.000 1.169 9 F HN 0.432 nan 8.300 nan 0.000 0.472 10 G N -0.141 108.917 108.800 0.430 0.000 2.708 10 G HA2 0.813 4.777 3.960 0.006 0.000 0.289 10 G HA3 0.813 4.777 3.960 0.006 0.000 0.289 10 G C -2.182 172.850 174.900 0.219 0.000 1.416 10 G CA -0.812 44.477 45.100 0.314 0.000 0.829 10 G HN 0.899 nan 8.290 nan 0.000 0.480 11 A N -1.033 121.862 122.820 0.125 0.000 2.572 11 A HA 0.852 5.176 4.320 0.006 0.000 0.295 11 A C 0.191 177.649 177.584 -0.210 0.000 1.072 11 A CA 0.019 52.051 52.037 -0.008 0.000 0.691 11 A CB 1.338 20.326 19.000 -0.020 0.000 1.291 11 A HN 1.976 nan 8.150 nan 0.000 0.404 12 G N 0.001 108.447 108.800 -0.591 0.000 2.380 12 G HA2 0.386 4.350 3.960 0.006 0.000 0.242 12 G HA3 0.386 4.350 3.960 0.006 0.000 0.242 12 G C 0.724 174.950 174.900 -1.124 0.000 1.298 12 G CA 0.090 44.276 45.100 -1.524 0.000 0.878 12 G HN 1.137 nan 8.290 nan 0.000 0.542 13 L N 2.455 123.331 121.223 -0.577 0.000 2.131 13 L HA -0.032 4.312 4.340 0.006 0.000 0.210 13 L C 2.499 179.349 176.870 -0.034 0.000 1.092 13 L CA 1.881 56.689 54.840 -0.054 0.000 0.759 13 L CB -0.691 41.465 42.059 0.162 0.000 0.903 13 L HN 0.892 nan 8.230 nan 0.000 0.435 14 W N -2.398 118.933 121.300 0.052 0.000 2.480 14 W HA -0.181 4.482 4.660 0.005 0.000 0.257 14 W C 2.178 178.572 176.519 -0.209 0.000 1.235 14 W CA 0.793 58.107 57.345 -0.052 0.000 1.218 14 W CB -1.469 27.914 29.460 -0.127 0.000 1.131 14 W HN 0.212 nan 8.180 nan 0.000 0.606 15 H N 0.451 119.028 119.070 -0.823 0.000 2.489 15 H HA -0.160 4.399 4.556 0.006 0.000 0.295 15 H C 0.283 175.091 175.328 -0.866 0.000 1.082 15 H CA 1.369 56.866 56.048 -0.919 0.000 1.295 15 H CB -0.324 28.661 29.762 -1.294 0.000 1.380 15 H HN 0.325 nan 8.280 nan 0.000 0.548 16 F N -0.663 119.386 119.950 0.165 0.000 2.654 16 F HA 0.426 4.956 4.527 0.006 0.000 0.303 16 F C 1.138 176.917 175.800 -0.036 0.000 1.099 16 F CA 0.071 58.132 58.000 0.102 0.000 1.270 16 F CB -0.034 38.968 39.000 0.004 0.000 1.024 16 F HN 0.072 nan 8.300 nan 0.000 0.548 17 A N 0.153 122.997 122.820 0.040 0.000 2.264 17 A HA 0.553 4.877 4.320 0.006 0.000 0.304 17 A C 0.145 177.429 177.584 -0.501 0.000 1.100 17 A CA -0.542 51.441 52.037 -0.090 0.000 0.839 17 A CB 0.453 19.507 19.000 0.090 0.000 1.121 17 A HN 0.131 nan 8.150 nan 0.000 0.496 18 N N -0.476 117.973 118.700 -0.419 0.000 2.487 18 N HA 0.543 5.287 4.740 0.006 0.000 0.292 18 N C -1.255 174.045 175.510 -0.351 0.000 1.108 18 N CA 0.107 52.854 53.050 -0.506 0.000 0.956 18 N CB 0.891 39.260 38.487 -0.196 0.000 1.176 18 N HN 0.528 nan 8.380 nan 0.000 0.484 19 Y N 0.193 120.616 120.300 0.204 0.000 2.618 19 Y HA 0.634 5.187 4.550 0.006 0.000 0.326 19 Y C 0.561 176.733 175.900 0.453 0.000 1.168 19 Y CA -0.807 57.431 58.100 0.231 0.000 1.269 19 Y CB 1.045 39.464 38.460 -0.069 0.000 1.388 19 Y HN 0.212 nan 8.280 nan 0.000 0.528 20 I N 0.555 121.509 120.570 0.640 0.000 2.969 20 I HA 0.389 4.563 4.170 0.006 0.000 0.307 20 I C -1.381 175.070 176.117 0.556 0.000 1.149 20 I CA -0.848 60.774 61.300 0.536 0.000 1.008 20 I CB 2.500 40.693 38.000 0.322 0.000 1.232 20 I HN 0.767 nan 8.210 nan 0.000 0.435 21 D N 1.315 121.990 120.400 0.458 0.000 2.752 21 D HA 0.248 4.891 4.640 0.006 0.000 0.313 21 D C 0.174 176.544 176.300 0.117 0.000 1.225 21 D CA -0.920 53.261 54.000 0.303 0.000 0.976 21 D CB 0.668 41.676 40.800 0.347 0.000 1.443 21 D HN 0.539 nan 8.370 nan 0.000 0.515 22 R N -1.000 119.455 120.500 -0.076 0.000 2.328 22 R HA 0.003 4.346 4.340 0.006 0.000 0.207 22 R C 0.441 176.519 176.300 -0.370 0.000 1.056 22 R CA 1.069 57.005 56.100 -0.272 0.000 1.016 22 R CB -0.524 29.508 30.300 -0.446 0.000 0.872 22 R HN 0.388 nan 8.270 nan 0.000 0.471 23 Y N 0.779 121.119 120.300 0.067 0.000 2.447 23 Y HA 0.382 4.935 4.550 0.006 0.000 0.286 23 Y C 1.551 177.455 175.900 0.007 0.000 1.153 23 Y CA -0.064 58.054 58.100 0.031 0.000 1.241 23 Y CB -0.221 38.252 38.460 0.022 0.000 1.284 23 Y HN 0.071 nan 8.280 nan 0.000 0.520 24 A N 1.613 124.521 122.820 0.146 0.000 3.037 24 A HA 0.363 4.686 4.320 0.006 0.000 0.272 24 A C 1.361 178.951 177.584 0.009 0.000 1.723 24 A CA 0.225 52.228 52.037 -0.056 0.000 1.413 24 A CB -1.243 17.454 19.000 -0.505 0.000 1.112 24 A HN 0.382 nan 8.150 nan 0.000 0.606 25 V N -1.045 118.892 119.914 0.039 0.000 3.141 25 V HA -0.081 4.043 4.120 0.006 0.000 0.265 25 V C 1.151 177.274 176.094 0.049 0.000 1.126 25 V CA 1.730 64.063 62.300 0.055 0.000 1.141 25 V CB -0.540 31.308 31.823 0.041 0.000 0.743 25 V HN 0.703 nan 8.190 nan 0.000 0.492 26 D N 0.387 120.798 120.400 0.019 0.000 2.328 26 D HA 0.370 5.014 4.640 0.006 0.000 0.221 26 D C 1.043 177.356 176.300 0.021 0.000 1.072 26 D CA 0.662 54.673 54.000 0.018 0.000 0.850 26 D CB 0.078 40.881 40.800 0.004 0.000 0.922 26 D HN 1.030 nan 8.370 nan 0.000 0.516 27 G N -0.089 108.727 108.800 0.027 0.000 2.699 27 G HA2 -0.248 3.716 3.960 0.006 0.000 0.686 27 G HA3 -0.248 3.716 3.960 0.006 0.000 0.686 27 G C -0.442 174.469 174.900 0.019 0.000 1.301 27 G CA -0.564 44.596 45.100 0.100 0.000 0.816 27 G HN 0.127 nan 8.290 nan 0.000 0.595 28 Y N 1.306 121.714 120.300 0.181 0.000 2.470 28 Y HA 0.461 5.015 4.550 0.006 0.000 0.284 28 Y C 1.776 177.740 175.900 0.107 0.000 1.188 28 Y CA 1.279 59.494 58.100 0.192 0.000 1.269 28 Y CB 0.428 39.090 38.460 0.336 0.000 1.094 28 Y HN 1.429 nan 8.280 nan 0.000 0.518 29 G N -0.533 108.352 108.800 0.141 0.000 2.336 29 G HA2 0.173 4.136 3.960 0.006 0.000 0.300 29 G HA3 0.173 4.136 3.960 0.006 0.000 0.300 29 G C -3.211 171.710 174.900 0.035 0.000 1.375 29 G CA -1.295 43.844 45.100 0.065 0.000 0.885 29 G HN -0.254 nan 8.290 nan 0.000 0.599 30 P HA 0.492 nan 4.420 nan 0.000 0.274 30 P C 0.125 177.426 177.300 0.002 0.000 1.237 30 P CA 0.176 63.281 63.100 0.009 0.000 0.793 30 P CB 1.125 32.825 31.700 0.000 0.000 0.977 31 A N 3.164 125.996 122.820 0.020 0.000 2.492 31 A HA 0.343 4.667 4.320 0.006 0.000 0.254 31 A C 0.207 177.801 177.584 0.016 0.000 1.091 31 A CA -0.173 51.881 52.037 0.029 0.000 0.768 31 A CB -0.735 18.293 19.000 0.046 0.000 1.028 31 A HN 0.495 nan 8.150 nan 0.000 0.498 32 L N 3.100 124.331 121.223 0.013 0.000 2.307 32 L HA 0.408 4.752 4.340 0.006 0.000 0.284 32 L C 0.960 177.856 176.870 0.043 0.000 1.023 32 L CA -0.588 54.259 54.840 0.012 0.000 0.810 32 L CB 1.852 43.904 42.059 -0.012 0.000 1.231 32 L HN 0.899 nan 8.230 nan 0.000 0.423 33 S N 0.627 116.350 115.700 0.038 0.000 2.608 33 S HA 0.107 4.580 4.470 0.006 0.000 0.261 33 S C 1.108 175.748 174.600 0.066 0.000 1.314 33 S CA -0.268 57.965 58.200 0.055 0.000 0.992 33 S CB 1.117 64.339 63.200 0.035 0.000 0.935 33 S HN 0.650 nan 8.310 nan 0.000 0.564 34 T N 1.329 115.935 114.554 0.086 0.000 2.699 34 T HA -0.099 4.255 4.350 0.006 0.000 0.268 34 T C 1.690 176.399 174.700 0.015 0.000 1.036 34 T CA 1.484 63.636 62.100 0.086 0.000 1.147 34 T CB -0.413 68.508 68.868 0.090 0.000 0.862 34 T HN 0.533 nan 8.240 nan 0.000 0.446 35 I N 1.747 122.307 120.570 -0.017 0.000 2.252 35 I HA -0.091 4.083 4.170 0.006 0.000 0.245 35 I C 2.159 178.255 176.117 -0.036 0.000 1.102 35 I CA 1.171 62.444 61.300 -0.046 0.000 1.385 35 I CB -1.259 36.711 38.000 -0.050 0.000 1.064 35 I HN 0.198 nan 8.210 nan 0.000 0.414 36 D N 0.818 121.207 120.400 -0.018 0.000 2.149 36 D HA -0.211 4.433 4.640 0.006 0.000 0.198 36 D C 2.241 178.526 176.300 -0.023 0.000 0.990 36 D CA 1.201 55.187 54.000 -0.023 0.000 0.839 36 D CB -0.186 40.608 40.800 -0.011 0.000 0.948 36 D HN 0.487 nan 8.370 nan 0.000 0.460 37 Q N -0.043 119.767 119.800 0.016 0.000 2.079 37 Q HA -0.036 4.307 4.340 0.006 0.000 0.200 37 Q C 2.504 178.493 176.000 -0.018 0.000 0.974 37 Q CA 0.618 56.459 55.803 0.064 0.000 0.840 37 Q CB 0.055 28.880 28.738 0.145 0.000 0.898 37 Q HN 0.338 nan 8.270 nan 0.000 0.430 38 I N 1.212 121.759 120.570 -0.039 0.000 2.226 38 I HA -0.278 3.896 4.170 0.006 0.000 0.245 38 I C 1.699 177.722 176.117 -0.158 0.000 1.100 38 I CA 0.756 61.999 61.300 -0.094 0.000 1.374 38 I CB -0.298 37.655 38.000 -0.079 0.000 1.057 38 I HN 0.220 nan 8.210 nan 0.000 0.413 39 N N 1.227 119.849 118.700 -0.130 0.000 2.166 39 N HA -0.142 4.601 4.740 0.006 0.000 0.186 39 N C 1.901 177.290 175.510 -0.201 0.000 1.019 39 N CA 1.600 54.566 53.050 -0.140 0.000 0.856 39 N CB -0.445 37.983 38.487 -0.098 0.000 0.993 39 N HN 0.367 nan 8.380 nan 0.000 0.426 40 A N 1.056 123.735 122.820 -0.234 0.000 1.877 40 A HA 0.018 4.341 4.320 0.006 0.000 0.216 40 A C 2.375 179.523 177.584 -0.727 0.000 1.186 40 A CA 1.966 53.792 52.037 -0.352 0.000 0.620 40 A CB -0.913 17.960 19.000 -0.212 0.000 0.822 40 A HN 0.310 nan 8.150 nan 0.000 0.443 41 A N -0.231 122.018 122.820 -0.951 0.000 1.940 41 A HA -0.197 4.127 4.320 0.006 0.000 0.219 41 A C 2.117 179.387 177.584 -0.523 0.000 1.176 41 A CA 2.053 53.439 52.037 -1.086 0.000 0.631 41 A CB -0.489 18.147 19.000 -0.607 0.000 0.814 41 A HN 0.579 nan 8.150 nan 0.000 0.446 42 K N -0.353 119.838 120.400 -0.347 0.000 2.103 42 K HA -0.185 4.138 4.320 0.006 0.000 0.207 42 K C 1.395 177.874 176.600 -0.202 0.000 1.048 42 K CA 1.567 57.719 56.287 -0.223 0.000 0.930 42 K CB -0.091 32.307 32.500 -0.170 0.000 0.716 42 K HN 0.381 nan 8.250 nan 0.000 0.444 43 E N 0.487 120.551 120.200 -0.227 0.000 2.418 43 E HA -0.087 4.266 4.350 0.006 0.000 0.197 43 E C 1.904 178.415 176.600 -0.149 0.000 1.026 43 E CA 0.396 56.699 56.400 -0.163 0.000 0.862 43 E CB 0.095 29.711 29.700 -0.140 0.000 0.799 43 E HN 0.167 nan 8.360 nan 0.000 0.518 44 V N 0.200 119.996 119.914 -0.198 0.000 2.343 44 V HA -0.156 3.967 4.120 0.006 0.000 0.247 44 V C 1.964 177.997 176.094 -0.103 0.000 1.051 44 V CA 1.885 64.104 62.300 -0.135 0.000 1.036 44 V CB -0.696 31.043 31.823 -0.140 0.000 0.654 44 V HN 0.487 nan 8.190 nan 0.000 0.451 45 G N -0.671 108.066 108.800 -0.106 0.000 2.308 45 G HA2 -0.282 3.681 3.960 0.006 0.000 0.221 45 G HA3 -0.282 3.681 3.960 0.006 0.000 0.221 45 G C 0.726 175.592 174.900 -0.057 0.000 1.032 45 G CA 0.504 45.557 45.100 -0.078 0.000 0.623 45 G HN 0.466 nan 8.290 nan 0.000 0.506 46 E N -0.037 120.132 120.200 -0.052 0.000 2.526 46 E HA 0.469 4.823 4.350 0.006 0.000 0.208 46 E C 0.876 177.527 176.600 0.085 0.000 0.997 46 E CA -0.214 56.188 56.400 0.002 0.000 0.961 46 E CB 0.238 29.895 29.700 -0.071 0.000 1.030 46 E HN 0.532 nan 8.360 nan 0.000 0.483 47 L N 0.337 121.579 121.223 0.031 0.000 2.350 47 L HA 0.271 4.615 4.340 0.006 0.000 0.275 47 L C 0.848 177.724 176.870 0.009 0.000 1.099 47 L CA -0.132 54.754 54.840 0.077 0.000 0.808 47 L CB 1.607 43.683 42.059 0.029 0.000 1.149 47 L HN -0.003 nan 8.230 nan 0.000 0.442 48 S N 0.501 116.213 115.700 0.020 0.000 2.520 48 S HA 0.246 4.720 4.470 0.006 0.000 0.219 48 S C -0.561 173.734 174.600 -0.508 0.000 1.028 48 S CA 0.025 58.087 58.200 -0.229 0.000 0.921 48 S CB 0.347 63.411 63.200 -0.226 0.000 0.844 48 S HN 0.411 nan 8.310 nan 0.000 0.495 49 Y N 0.606 120.921 120.300 0.025 0.000 2.553 49 Y HA 0.615 5.169 4.550 0.007 0.000 0.347 49 Y C -0.421 175.494 175.900 0.026 0.000 1.019 49 Y CA -1.357 56.753 58.100 0.018 0.000 1.032 49 Y CB 1.643 40.120 38.460 0.029 0.000 1.284 49 Y HN -0.080 nan 8.280 nan 0.000 0.466 50 V N -1.640 118.377 119.914 0.172 0.000 3.040 50 V HA 0.640 4.763 4.120 0.006 0.000 0.312 50 V C -1.378 174.782 176.094 0.109 0.000 1.115 50 V CA -0.844 61.520 62.300 0.107 0.000 0.998 50 V CB 2.213 34.076 31.823 0.068 0.000 1.042 50 V HN 0.737 nan 8.190 nan 0.000 0.433 51 D N 2.308 122.750 120.400 0.070 0.000 2.329 51 D HA 0.517 5.160 4.640 0.006 0.000 0.232 51 D C -0.991 175.465 176.300 0.261 0.000 1.088 51 D CA -0.173 53.931 54.000 0.173 0.000 0.835 51 D CB 1.415 42.374 40.800 0.265 0.000 1.078 51 D HN 0.551 nan 8.370 nan 0.000 0.495 52 L N 5.999 127.407 121.223 0.308 0.000 2.272 52 L HA 0.425 4.768 4.340 0.006 0.000 0.289 52 L C -2.086 175.064 176.870 0.467 0.000 1.032 52 L CA -1.719 53.356 54.840 0.393 0.000 0.810 52 L CB 1.491 43.793 42.059 0.404 0.000 1.205 52 L HN 0.235 nan 8.230 nan 0.000 0.422 53 P HA 0.066 nan 4.420 nan 0.000 0.269 53 P C -1.589 175.912 177.300 0.336 0.000 1.209 53 P CA 0.065 63.415 63.100 0.417 0.000 0.776 53 P CB 0.345 32.292 31.700 0.411 0.000 0.876 54 Y N 3.398 123.721 120.300 0.038 0.000 2.457 54 Y HA 0.456 5.009 4.550 0.006 0.000 0.343 54 Y C -2.688 173.134 175.900 -0.131 0.000 0.994 54 Y CA -2.674 55.304 58.100 -0.203 0.000 1.031 54 Y CB 1.680 39.976 38.460 -0.273 0.000 1.246 54 Y HN 0.334 nan 8.280 nan 0.000 0.449 55 P HA 0.067 nan 4.420 nan 0.000 0.270 55 P C -0.807 176.159 177.300 -0.556 0.000 1.223 55 P CA 0.284 62.637 63.100 -1.245 0.000 0.785 55 P CB 0.454 31.743 31.700 -0.685 0.000 0.923 56 F N -0.763 119.068 119.950 -0.199 0.000 2.435 56 F HA 0.165 4.695 4.527 0.006 0.000 0.316 56 F C 1.696 177.492 175.800 -0.006 0.000 1.220 56 F CA -0.411 57.593 58.000 0.006 0.000 1.241 56 F CB -1.047 37.992 39.000 0.065 0.000 1.234 56 F HN 0.222 nan 8.300 nan 0.000 0.569 57 T N -0.774 113.930 114.554 0.249 0.000 2.855 57 T HA 0.191 4.544 4.350 0.006 0.000 0.322 57 T C -2.537 172.229 174.700 0.111 0.000 1.088 57 T CA -1.461 60.724 62.100 0.142 0.000 1.104 57 T CB -0.027 68.916 68.868 0.125 0.000 0.996 57 T HN 0.192 nan 8.240 nan 0.000 0.549 58 P HA 0.219 nan 4.420 nan 0.000 0.262 58 P C 1.211 178.546 177.300 0.059 0.000 1.182 58 P CA 1.402 64.534 63.100 0.054 0.000 0.761 58 P CB -0.054 31.670 31.700 0.040 0.000 0.795 59 G N 1.419 110.254 108.800 0.058 0.000 2.253 59 G HA2 -0.241 3.722 3.960 0.006 0.000 0.251 59 G HA3 -0.241 3.722 3.960 0.006 0.000 0.251 59 G C 0.150 175.092 174.900 0.070 0.000 0.998 59 G CA -0.044 45.090 45.100 0.055 0.000 0.621 59 G HN 0.547 nan 8.290 nan 0.000 0.524 60 V N 2.922 122.895 119.914 0.099 0.000 2.508 60 V HA 0.542 4.665 4.120 0.006 0.000 0.281 60 V C 1.139 177.333 176.094 0.166 0.000 1.041 60 V CA 0.516 62.874 62.300 0.097 0.000 1.016 60 V CB 1.021 32.900 31.823 0.093 0.000 0.984 60 V HN 0.782 nan 8.190 nan 0.000 0.478 61 T N 2.474 117.087 114.554 0.098 0.000 2.944 61 T HA 0.432 4.786 4.350 0.006 0.000 0.284 61 T C 0.851 175.611 174.700 0.099 0.000 1.010 61 T CA -0.660 61.529 62.100 0.149 0.000 1.025 61 T CB 1.470 70.392 68.868 0.090 0.000 1.079 61 T HN 0.299 nan 8.240 nan 0.000 0.516 62 L N 1.687 123.045 121.223 0.225 0.000 2.079 62 L HA -0.015 4.329 4.340 0.006 0.000 0.210 62 L C 2.624 179.508 176.870 0.024 0.000 1.081 62 L CA 1.925 56.876 54.840 0.185 0.000 0.752 62 L CB -1.253 40.961 42.059 0.258 0.000 0.896 62 L HN 0.856 nan 8.230 nan 0.000 0.433 63 S N -0.464 115.254 115.700 0.029 0.000 2.368 63 S HA -0.207 4.267 4.470 0.006 0.000 0.225 63 S C 1.775 176.353 174.600 -0.037 0.000 1.030 63 S CA 1.585 59.784 58.200 -0.002 0.000 0.999 63 S CB -0.327 62.879 63.200 0.010 0.000 0.844 63 S HN 0.570 nan 8.310 nan 0.000 0.459 64 E N 0.454 120.625 120.200 -0.048 0.000 2.110 64 E HA -0.100 4.253 4.350 0.006 0.000 0.193 64 E C 2.097 178.620 176.600 -0.129 0.000 0.988 64 E CA 1.057 57.413 56.400 -0.075 0.000 0.804 64 E CB -0.192 29.470 29.700 -0.063 0.000 0.745 64 E HN 0.240 nan 8.360 nan 0.000 0.458 65 V N 1.544 121.329 119.914 -0.216 0.000 2.295 65 V HA -0.283 3.841 4.120 0.006 0.000 0.246 65 V C 2.107 178.102 176.094 -0.165 0.000 1.049 65 V CA 1.795 63.919 62.300 -0.294 0.000 1.024 65 V CB -0.368 31.084 31.823 -0.619 0.000 0.648 65 V HN 0.197 nan 8.190 nan 0.000 0.447 66 K N -0.216 120.116 120.400 -0.113 0.000 2.063 66 K HA -0.217 4.107 4.320 0.006 0.000 0.208 66 K C 1.911 178.470 176.600 -0.069 0.000 1.048 66 K CA 1.858 58.103 56.287 -0.070 0.000 0.928 66 K CB -0.340 32.135 32.500 -0.042 0.000 0.713 66 K HN 0.470 nan 8.250 nan 0.000 0.442 67 D N 0.485 120.844 120.400 -0.068 0.000 2.117 67 D HA -0.123 4.521 4.640 0.006 0.000 0.197 67 D C 1.852 178.110 176.300 -0.070 0.000 0.987 67 D CA 1.330 55.294 54.000 -0.060 0.000 0.829 67 D CB -0.227 40.542 40.800 -0.052 0.000 0.961 67 D HN 0.209 nan 8.370 nan 0.000 0.460 68 A N 0.690 123.460 122.820 -0.083 0.000 1.898 68 A HA -0.102 4.222 4.320 0.006 0.000 0.216 68 A C 2.405 179.935 177.584 -0.089 0.000 1.181 68 A CA 0.840 52.825 52.037 -0.087 0.000 0.620 68 A CB -0.764 18.177 19.000 -0.098 0.000 0.819 68 A HN 0.182 nan 8.150 nan 0.000 0.442 69 L N -0.651 120.517 121.223 -0.091 0.000 2.017 69 L HA -0.214 4.129 4.340 0.006 0.000 0.208 69 L C 2.677 179.493 176.870 -0.089 0.000 1.073 69 L CA 2.012 56.799 54.840 -0.088 0.000 0.745 69 L CB -0.439 41.573 42.059 -0.078 0.000 0.894 69 L HN 0.455 nan 8.230 nan 0.000 0.432 70 K N 0.053 120.406 120.400 -0.079 0.000 2.032 70 K HA -0.217 4.107 4.320 0.006 0.000 0.209 70 K C 1.635 178.190 176.600 -0.074 0.000 1.048 70 K CA 1.882 58.125 56.287 -0.074 0.000 0.927 70 K CB -0.017 32.446 32.500 -0.061 0.000 0.712 70 K HN 0.252 nan 8.250 nan 0.000 0.441 71 D N -0.008 120.349 120.400 -0.072 0.000 2.219 71 D HA -0.101 4.543 4.640 0.006 0.000 0.205 71 D C 1.419 177.671 176.300 -0.080 0.000 0.970 71 D CA 1.060 55.018 54.000 -0.070 0.000 0.851 71 D CB 0.047 40.809 40.800 -0.065 0.000 0.943 71 D HN 0.346 nan 8.370 nan 0.000 0.488 72 A N -0.171 122.594 122.820 -0.092 0.000 2.218 72 A HA 0.393 4.717 4.320 0.006 0.000 0.209 72 A C 1.709 179.227 177.584 -0.110 0.000 1.168 72 A CA 0.893 52.867 52.037 -0.107 0.000 0.804 72 A CB -0.197 18.731 19.000 -0.120 0.000 0.834 72 A HN 0.204 nan 8.150 nan 0.000 0.482 73 G N -0.803 107.933 108.800 -0.106 0.000 2.221 73 G HA2 -0.210 3.754 3.960 0.006 0.000 0.265 73 G HA3 -0.210 3.754 3.960 0.006 0.000 0.265 73 G C -0.124 174.682 174.900 -0.156 0.000 1.041 73 G CA 0.622 45.651 45.100 -0.118 0.000 0.807 73 G HN 0.490 nan 8.290 nan 0.000 0.502 74 L N -1.218 119.912 121.223 -0.155 0.000 2.333 74 L HA 0.728 5.072 4.340 0.006 0.000 0.269 74 L C 0.387 177.146 176.870 -0.186 0.000 1.010 74 L CA -1.075 53.652 54.840 -0.188 0.000 0.818 74 L CB 2.029 44.010 42.059 -0.130 0.000 1.306 74 L HN 0.022 nan 8.230 nan 0.000 0.430 75 K N 0.854 121.100 120.400 -0.256 0.000 2.328 75 K HA 0.731 5.055 4.320 0.006 0.000 0.246 75 K C -0.836 175.784 176.600 0.033 0.000 0.955 75 K CA -0.829 55.376 56.287 -0.136 0.000 0.817 75 K CB 2.289 34.676 32.500 -0.188 0.000 1.208 75 K HN 0.642 nan 8.250 nan 0.000 0.432 76 A N 2.091 124.952 122.820 0.067 0.000 2.354 76 A HA 0.170 4.493 4.320 0.006 0.000 0.281 76 A C 0.568 178.210 177.584 0.096 0.000 1.174 76 A CA -0.146 51.942 52.037 0.086 0.000 0.828 76 A CB -0.070 18.959 19.000 0.048 0.000 1.099 76 A HN 0.773 nan 8.150 nan 0.000 0.516 77 I N 2.106 122.721 120.570 0.076 0.000 3.035 77 I HA 0.309 4.483 4.170 0.006 0.000 0.271 77 I C 1.026 176.851 176.117 -0.486 0.000 1.190 77 I CA 1.109 62.318 61.300 -0.153 0.000 1.472 77 I CB 0.158 38.058 38.000 -0.166 0.000 1.116 77 I HN 0.661 nan 8.210 nan 0.000 0.443 78 G N 0.288 108.912 108.800 -0.292 0.000 2.692 78 G HA2 0.545 4.509 3.960 0.006 0.000 0.291 78 G HA3 0.545 4.509 3.960 0.006 0.000 0.291 78 G C -1.652 173.263 174.900 0.025 0.000 1.423 78 G CA -0.391 44.513 45.100 -0.326 0.000 0.843 78 G HN -0.117 nan 8.290 nan 0.000 0.486 79 I N 0.969 121.592 120.570 0.087 0.000 2.466 79 I HA 0.399 4.572 4.170 0.006 0.000 0.289 79 I C -0.356 175.900 176.117 0.232 0.000 1.026 79 I CA -0.589 60.806 61.300 0.158 0.000 1.078 79 I CB 1.778 39.804 38.000 0.043 0.000 1.249 79 I HN 0.305 nan 8.210 nan 0.000 0.429 80 T N 7.656 122.393 114.554 0.305 0.000 2.947 80 T HA 0.315 4.668 4.350 0.006 0.000 0.337 80 T C -2.462 172.395 174.700 0.262 0.000 1.139 80 T CA -1.306 60.986 62.100 0.320 0.000 0.992 80 T CB 0.983 70.075 68.868 0.373 0.000 1.043 80 T HN 0.320 nan 8.240 nan 0.000 0.498 81 P HA 0.088 nan 4.420 nan 0.000 0.267 81 P C -0.141 177.146 177.300 -0.021 0.000 1.205 81 P CA -0.161 62.995 63.100 0.093 0.000 0.765 81 P CB 0.813 32.526 31.700 0.022 0.000 0.828 82 E N 3.318 123.430 120.200 -0.146 0.000 1.979 82 E HA 0.093 4.447 4.350 0.006 0.000 0.285 82 E C 0.914 177.136 176.600 -0.629 0.000 1.188 82 E CA -0.119 55.947 56.400 -0.557 0.000 1.214 82 E CB -0.334 29.194 29.700 -0.285 0.000 1.210 82 E HN 0.526 nan 8.360 nan 0.000 0.477 83 I N -1.430 118.741 120.570 -0.665 0.000 3.812 83 I HA 0.030 4.204 4.170 0.006 0.000 0.319 83 I C 0.296 176.311 176.117 -0.171 0.000 1.353 83 I CA -0.190 60.781 61.300 -0.548 0.000 1.170 83 I CB -0.501 37.145 38.000 -0.591 0.000 1.057 83 I HN 0.188 nan 8.210 nan 0.000 0.411 84 Y N -0.906 119.503 120.300 0.182 0.000 2.675 84 Y HA 0.580 5.134 4.550 0.006 0.000 0.248 84 Y C 0.304 176.337 175.900 0.220 0.000 1.161 84 Y CA -1.293 56.904 58.100 0.161 0.000 1.203 84 Y CB -0.990 37.526 38.460 0.093 0.000 1.262 84 Y HN -0.011 nan 8.280 nan 0.000 0.544 85 L N 0.975 122.322 121.223 0.208 0.000 2.479 85 L HA 0.171 4.514 4.340 0.006 0.000 0.248 85 L C 2.126 179.069 176.870 0.122 0.000 1.205 85 L CA -0.096 54.850 54.840 0.177 0.000 0.817 85 L CB 0.568 42.685 42.059 0.097 0.000 1.162 85 L HN 0.200 nan 8.230 nan 0.000 0.486 86 Q N 0.484 120.310 119.800 0.044 0.000 2.133 86 Q HA -0.288 4.056 4.340 0.006 0.000 0.208 86 Q C 2.017 177.953 176.000 -0.107 0.000 0.991 86 Q CA 2.371 58.169 55.803 -0.008 0.000 0.867 86 Q CB -0.014 28.708 28.738 -0.027 0.000 0.911 86 Q HN 0.508 nan 8.270 nan 0.000 0.417 87 K N -0.747 119.479 120.400 -0.290 0.000 2.113 87 K HA -0.164 4.159 4.320 0.006 0.000 0.208 87 K C 0.542 176.783 176.600 -0.598 0.000 1.047 87 K CA 1.438 57.362 56.287 -0.605 0.000 0.928 87 K CB -0.011 31.783 32.500 -1.176 0.000 0.716 87 K HN 0.400 nan 8.250 nan 0.000 0.446 88 W N 1.063 122.356 121.300 -0.011 0.000 2.862 88 W HA 0.174 4.838 4.660 0.007 0.000 0.426 88 W C 1.166 177.697 176.519 0.020 0.000 0.950 88 W CA 0.003 57.344 57.345 -0.007 0.000 2.150 88 W CB -0.068 29.367 29.460 -0.040 0.000 1.161 88 W HN 0.180 nan 8.180 nan 0.000 0.696 89 S N 0.433 116.219 115.700 0.144 0.000 2.469 89 S HA -0.129 4.345 4.470 0.006 0.000 0.238 89 S C 1.371 176.044 174.600 0.121 0.000 0.998 89 S CA 0.790 59.066 58.200 0.128 0.000 0.957 89 S CB -0.180 63.070 63.200 0.082 0.000 0.764 89 S HN 0.303 nan 8.310 nan 0.000 0.514 90 R N 1.225 121.800 120.500 0.124 0.000 2.507 90 R HA 0.463 4.807 4.340 0.006 0.000 0.298 90 R C 0.576 176.961 176.300 0.141 0.000 0.999 90 R CA 0.274 56.446 56.100 0.119 0.000 1.082 90 R CB 0.666 31.023 30.300 0.096 0.000 1.246 90 R HN 0.493 nan 8.270 nan 0.000 0.553 91 G N -0.544 108.361 108.800 0.174 0.000 2.375 91 G HA2 0.117 4.081 3.960 0.006 0.000 0.663 91 G HA3 0.117 4.081 3.960 0.006 0.000 0.663 91 G C -0.386 174.640 174.900 0.210 0.000 1.391 91 G CA -0.451 44.750 45.100 0.168 0.000 0.949 91 G HN 0.100 nan 8.290 nan 0.000 0.646 92 A N 0.069 122.929 122.820 0.067 0.000 2.265 92 A HA 0.700 5.024 4.320 0.006 0.000 0.226 92 A C 1.861 179.364 177.584 -0.136 0.000 1.937 92 A CA 1.336 53.238 52.037 -0.225 0.000 0.771 92 A CB -0.502 18.186 19.000 -0.520 0.000 1.421 92 A HN 0.974 nan 8.150 nan 0.000 0.570 93 F N 1.681 121.618 119.950 -0.021 0.000 2.269 93 F HA -0.077 4.454 4.527 0.007 0.000 0.301 93 F C 2.355 178.182 175.800 0.046 0.000 1.082 93 F CA 1.733 59.746 58.000 0.023 0.000 1.360 93 F CB -0.180 38.853 39.000 0.056 0.000 1.041 93 F HN 0.348 nan 8.300 nan 0.000 0.512 94 T N -3.526 111.178 114.554 0.250 0.000 3.134 94 T HA 0.097 4.451 4.350 0.006 0.000 0.260 94 T C 0.491 175.278 174.700 0.145 0.000 1.027 94 T CA -0.490 61.717 62.100 0.179 0.000 0.913 94 T CB -0.628 68.344 68.868 0.173 0.000 1.046 94 T HN 0.002 nan 8.240 nan 0.000 0.553 95 N N 3.302 122.092 118.700 0.149 0.000 2.412 95 N HA 0.043 4.787 4.740 0.006 0.000 0.254 95 N C -1.354 174.221 175.510 0.109 0.000 1.232 95 N CA -0.966 52.170 53.050 0.143 0.000 0.880 95 N CB 1.527 40.126 38.487 0.185 0.000 1.076 95 N HN 0.113 nan 8.380 nan 0.000 0.458 96 P HA -0.080 nan 4.420 nan 0.000 0.222 96 P C -0.053 177.282 177.300 0.059 0.000 1.147 96 P CA 0.915 64.056 63.100 0.068 0.000 0.790 96 P CB 0.184 31.919 31.700 0.058 0.000 0.780 97 D N 0.260 120.700 120.400 0.067 0.000 2.347 97 D HA 0.125 4.769 4.640 0.006 0.000 0.235 97 D C -1.650 174.690 176.300 0.066 0.000 1.149 97 D CA -2.578 51.455 54.000 0.056 0.000 0.850 97 D CB 1.058 41.887 40.800 0.049 0.000 1.061 97 D HN -0.098 nan 8.370 nan 0.000 0.487 98 P HA -0.114 nan 4.420 nan 0.000 0.218 98 P C 0.943 178.279 177.300 0.059 0.000 1.148 98 P CA 1.229 64.358 63.100 0.048 0.000 0.822 98 P CB 0.207 31.924 31.700 0.028 0.000 0.784 99 A N 0.012 122.866 122.820 0.056 0.000 1.933 99 A HA -0.080 4.244 4.320 0.006 0.000 0.218 99 A C 2.317 179.966 177.584 0.109 0.000 1.175 99 A CA 1.955 54.030 52.037 0.063 0.000 0.628 99 A CB -1.500 17.524 19.000 0.040 0.000 0.814 99 A HN 0.206 nan 8.150 nan 0.000 0.444 100 A N -0.058 122.837 122.820 0.126 0.000 1.898 100 A HA -0.138 4.186 4.320 0.006 0.000 0.216 100 A C 2.233 180.021 177.584 0.340 0.000 1.181 100 A CA 1.363 53.541 52.037 0.235 0.000 0.620 100 A CB -0.448 18.668 19.000 0.193 0.000 0.819 100 A HN 0.548 nan 8.150 nan 0.000 0.442 101 R N -0.421 120.192 120.500 0.188 0.000 2.081 101 R HA -0.100 4.244 4.340 0.006 0.000 0.235 101 R C 2.463 178.825 176.300 0.104 0.000 1.131 101 R CA 1.242 57.408 56.100 0.110 0.000 0.960 101 R CB -0.501 29.850 30.300 0.085 0.000 0.856 101 R HN 0.510 nan 8.270 nan 0.000 0.436 102 A N 1.416 124.308 122.820 0.120 0.000 1.902 102 A HA -0.079 4.245 4.320 0.006 0.000 0.217 102 A C 2.403 180.116 177.584 0.214 0.000 1.181 102 A CA 1.607 53.721 52.037 0.129 0.000 0.623 102 A CB -0.573 18.474 19.000 0.078 0.000 0.818 102 A HN 0.386 nan 8.150 nan 0.000 0.443 103 A N -0.145 122.828 122.820 0.254 0.000 1.933 103 A HA 0.180 4.503 4.320 0.006 0.000 0.218 103 A C 2.488 180.286 177.584 0.356 0.000 1.175 103 A CA 1.999 54.245 52.037 0.347 0.000 0.628 103 A CB -0.968 18.267 19.000 0.392 0.000 0.814 103 A HN 1.023 nan 8.150 nan 0.000 0.444 104 A N -0.864 122.052 122.820 0.161 0.000 1.877 104 A HA -0.080 4.244 4.320 0.006 0.000 0.216 104 A C 2.065 179.456 177.584 -0.320 0.000 1.186 104 A CA 1.643 53.356 52.037 -0.540 0.000 0.620 104 A CB -0.805 17.672 19.000 -0.872 0.000 0.822 104 A HN 0.776 nan 8.150 nan 0.000 0.443 105 F N 1.011 120.822 119.950 -0.232 0.000 2.095 105 F HA -0.207 4.323 4.527 0.005 0.000 0.298 105 F C 2.256 178.038 175.800 -0.030 0.000 1.104 105 F CA 2.265 60.181 58.000 -0.140 0.000 1.232 105 F CB -0.099 38.849 39.000 -0.085 0.000 0.987 105 F HN 0.221 nan 8.300 nan 0.000 0.475 106 E N 0.839 121.079 120.200 0.068 0.000 2.085 106 E HA -0.171 4.183 4.350 0.006 0.000 0.194 106 E C 1.281 177.866 176.600 -0.025 0.000 0.994 106 E CA 0.651 57.074 56.400 0.037 0.000 0.801 106 E CB -0.921 28.886 29.700 0.177 0.000 0.743 106 E HN 0.354 nan 8.360 nan 0.000 0.453 110 E N 0.518 120.639 120.200 -0.131 0.000 2.110 110 E HA -0.120 4.233 4.350 0.006 0.000 0.193 110 E C 1.351 177.813 176.600 -0.229 0.000 0.988 110 E CA 1.581 57.901 56.400 -0.133 0.000 0.804 110 E CB 0.058 29.774 29.700 0.026 0.000 0.745 110 E HN 0.419 nan 8.360 nan 0.000 0.458 111 S N 0.223 115.812 115.700 -0.185 0.000 2.419 111 S HA -0.114 4.359 4.470 0.006 0.000 0.233 111 S C 1.920 176.386 174.600 -0.223 0.000 1.016 111 S CA 0.771 58.810 58.200 -0.268 0.000 0.974 111 S CB -0.086 63.070 63.200 -0.074 0.000 0.786 111 S HN 0.460 nan 8.310 nan 0.000 0.492 112 A N 1.584 124.308 122.820 -0.161 0.000 1.930 112 A HA 0.104 4.428 4.320 0.006 0.000 0.217 112 A C 2.325 179.792 177.584 -0.194 0.000 1.175 112 A CA 1.572 53.510 52.037 -0.166 0.000 0.627 112 A CB -1.335 17.638 19.000 -0.045 0.000 0.815 112 A HN 0.509 nan 8.150 nan 0.000 0.443 113 G N 0.170 108.831 108.800 -0.232 0.000 2.442 113 G HA2 -0.175 3.788 3.960 0.006 0.000 0.219 113 G HA3 -0.175 3.788 3.960 0.006 0.000 0.219 113 G C 1.371 176.161 174.900 -0.182 0.000 1.141 113 G CA 1.160 46.143 45.100 -0.196 0.000 0.763 113 G HN 0.378 nan 8.290 nan 0.000 0.554 114 I N 0.897 121.309 120.570 -0.264 0.000 2.315 114 I HA -0.093 4.080 4.170 0.006 0.000 0.248 114 I C 2.948 178.976 176.117 -0.149 0.000 1.117 114 I CA 0.606 61.757 61.300 -0.249 0.000 1.404 114 I CB -1.158 36.542 38.000 -0.500 0.000 1.071 114 I HN 0.030 nan 8.210 nan 0.000 0.419 115 V N 1.344 121.161 119.914 -0.162 0.000 2.287 115 V HA -0.288 3.835 4.120 0.006 0.000 0.248 115 V C 2.731 178.760 176.094 -0.108 0.000 1.053 115 V CA 1.791 64.012 62.300 -0.132 0.000 1.027 115 V CB -0.721 31.001 31.823 -0.167 0.000 0.646 115 V HN 0.392 nan 8.190 nan 0.000 0.447 116 R N -0.342 120.093 120.500 -0.108 0.000 2.073 116 R HA -0.151 4.193 4.340 0.006 0.000 0.234 116 R C 2.349 178.613 176.300 -0.060 0.000 1.134 116 R CA 1.514 57.566 56.100 -0.080 0.000 0.952 116 R CB -0.396 29.859 30.300 -0.074 0.000 0.850 116 R HN 0.534 nan 8.270 nan 0.000 0.433 117 E N 0.792 120.957 120.200 -0.059 0.000 2.077 117 E HA -0.154 4.200 4.350 0.006 0.000 0.193 117 E C 1.919 178.504 176.600 -0.025 0.000 0.989 117 E CA 1.088 57.467 56.400 -0.035 0.000 0.800 117 E CB 0.006 29.692 29.700 -0.024 0.000 0.746 117 E HN 0.375 nan 8.360 nan 0.000 0.452 118 L N -0.402 120.805 121.223 -0.027 0.000 2.592 118 L HA 0.169 4.512 4.340 0.006 0.000 0.227 118 L C 1.149 178.004 176.870 -0.026 0.000 1.127 118 L CA 0.277 55.108 54.840 -0.016 0.000 0.884 118 L CB -0.014 42.049 42.059 0.006 0.000 1.065 118 L HN 0.174 nan 8.230 nan 0.000 0.457 119 G N 1.074 109.849 108.800 -0.040 0.000 2.249 119 G HA2 -0.291 3.672 3.960 0.006 0.000 0.273 119 G HA3 -0.291 3.672 3.960 0.006 0.000 0.273 119 G C 0.449 175.315 174.900 -0.056 0.000 1.036 119 G CA 0.270 45.344 45.100 -0.044 0.000 0.824 119 G HN 0.508 nan 8.290 nan 0.000 0.504 120 A N -0.755 122.017 122.820 -0.081 0.000 2.346 120 A HA 0.612 4.935 4.320 0.006 0.000 0.252 120 A C 1.338 178.806 177.584 -0.193 0.000 1.089 120 A CA 0.544 52.500 52.037 -0.135 0.000 0.797 120 A CB 0.273 19.182 19.000 -0.151 0.000 1.047 120 A HN 0.431 nan 8.150 nan 0.000 0.494 121 N N -1.249 117.264 118.700 -0.311 0.000 2.250 121 N HA 0.049 4.792 4.740 0.006 0.000 0.181 121 N C -0.652 174.748 175.510 -0.183 0.000 1.017 121 N CA 1.426 54.316 53.050 -0.267 0.000 0.866 121 N CB 0.003 38.328 38.487 -0.270 0.000 0.985 121 N HN 0.756 nan 8.380 nan 0.000 0.429 122 Y N -2.912 117.337 120.300 -0.085 0.000 2.624 122 Y HA 0.477 5.031 4.550 0.006 0.000 0.334 122 Y C -0.958 174.875 175.900 -0.112 0.000 1.155 122 Y CA -1.361 56.669 58.100 -0.115 0.000 1.046 122 Y CB 0.569 39.034 38.460 0.008 0.000 1.316 122 Y HN -0.418 nan 8.280 nan 0.000 0.457 123 V N 3.128 123.032 119.914 -0.016 0.000 2.455 123 V HA 0.225 4.348 4.120 0.006 0.000 0.273 123 V C 0.088 176.358 176.094 0.293 0.000 1.045 123 V CA -0.630 61.689 62.300 0.032 0.000 0.976 123 V CB 0.914 32.620 31.823 -0.194 0.000 0.993 123 V HN 0.609 nan 8.190 nan 0.000 0.475 124 K N 4.878 125.513 120.400 0.392 0.000 2.267 124 K HA 0.349 4.672 4.320 0.006 0.000 0.282 124 K C -1.027 175.758 176.600 0.309 0.000 1.078 124 K CA -0.254 56.256 56.287 0.372 0.000 0.903 124 K CB 1.229 34.016 32.500 0.477 0.000 1.111 124 K HN 0.473 nan 8.250 nan 0.000 0.475 125 V N 5.697 125.767 119.914 0.261 0.000 2.333 125 V HA 0.233 4.356 4.120 0.006 0.000 0.274 125 V C -0.597 175.669 176.094 0.287 0.000 1.028 125 V CA -0.843 61.616 62.300 0.266 0.000 0.851 125 V CB 0.657 32.615 31.823 0.225 0.000 1.000 125 V HN 0.714 nan 8.190 nan 0.000 0.456 126 W N 10.100 131.493 121.300 0.156 0.000 2.516 126 W HA 0.558 5.221 4.660 0.005 0.000 0.293 126 W C -2.480 174.166 176.519 0.211 0.000 1.006 126 W CA -2.381 55.044 57.345 0.133 0.000 1.483 126 W CB 1.979 31.479 29.460 0.066 0.000 1.316 126 W HN 0.387 nan 8.180 nan 0.000 0.411 127 P HA 0.184 nan 4.420 nan 0.000 0.219 127 P C 1.091 178.061 177.300 -0.549 0.000 1.832 127 P CA 0.133 63.122 63.100 -0.184 0.000 1.014 127 P CB 0.456 32.298 31.700 0.237 0.000 1.939 128 G N 1.957 109.994 108.800 -1.272 0.000 2.485 128 G HA2 -0.238 3.725 3.960 0.006 0.000 0.221 128 G HA3 -0.238 3.725 3.960 0.006 0.000 0.221 128 G C 1.243 175.857 174.900 -0.476 0.000 1.115 128 G CA 0.544 44.781 45.100 -1.439 0.000 0.751 128 G HN 0.334 nan 8.290 nan 0.000 0.567 129 Q N 0.621 120.294 119.800 -0.212 0.000 2.360 129 Q HA 0.070 4.413 4.340 0.006 0.000 0.202 129 Q C -0.487 175.518 176.000 0.007 0.000 0.915 129 Q CA 0.232 56.017 55.803 -0.030 0.000 0.943 129 Q CB 0.471 29.260 28.738 0.086 0.000 1.064 129 Q HN 0.389 nan 8.270 nan 0.000 0.511 130 D N 0.541 120.932 120.400 -0.015 0.000 2.313 130 D HA 0.526 5.169 4.640 0.006 0.000 0.239 130 D C 0.575 176.897 176.300 0.037 0.000 1.142 130 D CA 0.292 54.334 54.000 0.070 0.000 0.847 130 D CB 1.336 42.231 40.800 0.159 0.000 1.082 130 D HN 0.184 nan 8.370 nan 0.000 0.480 131 G N 1.246 110.087 108.800 0.068 0.000 2.534 131 G HA2 0.209 4.173 3.960 0.006 0.000 0.142 131 G HA3 0.209 4.173 3.960 0.006 0.000 0.142 131 G C -1.744 173.252 174.900 0.160 0.000 1.178 131 G CA -0.526 44.592 45.100 0.030 0.000 1.037 131 G HN 0.384 nan 8.290 nan 0.000 0.474 132 W N -0.354 120.981 121.300 0.059 0.000 3.137 132 W HA 0.720 5.383 4.660 0.005 0.000 0.324 132 W C -1.268 175.293 176.519 0.070 0.000 1.253 132 W CA -0.356 57.035 57.345 0.076 0.000 1.183 132 W CB 1.014 30.520 29.460 0.077 0.000 1.424 132 W HN 0.452 nan 8.180 nan 0.000 0.566 133 D N 0.005 120.705 120.400 0.500 0.000 2.455 133 D HA 0.106 4.750 4.640 0.006 0.000 0.228 133 D C -0.564 175.918 176.300 0.303 0.000 1.070 133 D CA 1.038 55.209 54.000 0.286 0.000 0.881 133 D CB 0.896 41.800 40.800 0.174 0.000 1.087 133 D HN 0.124 nan 8.370 nan 0.000 0.498 134 Y N 0.058 120.644 120.300 0.477 0.000 2.499 134 Y HA 0.383 4.937 4.550 0.006 0.000 0.347 134 Y C -2.171 173.732 175.900 0.006 0.000 0.987 134 Y CA -2.599 55.662 58.100 0.269 0.000 1.044 134 Y CB 1.437 39.992 38.460 0.158 0.000 1.245 134 Y HN -0.303 nan 8.280 nan 0.000 0.461 135 P HA 0.037 nan 4.420 nan 0.000 0.265 135 P C -0.389 176.970 177.300 0.098 0.000 1.187 135 P CA 0.742 63.746 63.100 -0.159 0.000 0.766 135 P CB 0.120 31.810 31.700 -0.016 0.000 0.820 136 F N -0.799 119.041 119.950 -0.185 0.000 2.748 136 F HA -0.274 4.257 4.527 0.007 0.000 0.370 136 F C 1.857 177.572 175.800 -0.140 0.000 0.620 136 F CA 1.443 59.358 58.000 -0.142 0.000 1.233 136 F CB -1.739 37.213 39.000 -0.081 0.000 1.708 136 F HN 0.377 nan 8.300 nan 0.000 0.298 137 Q N 1.076 120.897 119.800 0.035 0.000 2.167 137 Q HA -0.022 4.321 4.340 0.006 0.000 0.202 137 Q C 0.685 176.675 176.000 -0.017 0.000 0.970 137 Q CA 1.645 57.480 55.803 0.054 0.000 0.855 137 Q CB 0.321 29.169 28.738 0.184 0.000 0.911 137 Q HN 0.436 nan 8.270 nan 0.000 0.438 138 V N -2.602 117.212 119.914 -0.167 0.000 3.001 138 V HA 0.502 4.626 4.120 0.006 0.000 0.314 138 V C -0.454 175.429 176.094 -0.352 0.000 1.099 138 V CA -0.918 61.260 62.300 -0.203 0.000 0.989 138 V CB 1.657 33.386 31.823 -0.157 0.000 1.040 138 V HN 0.045 nan 8.190 nan 0.000 0.434 139 S N 1.491 117.073 115.700 -0.197 0.000 2.430 139 S HA 0.243 4.717 4.470 0.006 0.000 0.282 139 S C 0.952 175.441 174.600 -0.185 0.000 1.186 139 S CA -0.254 57.849 58.200 -0.162 0.000 1.060 139 S CB -0.275 62.895 63.200 -0.050 0.000 0.966 139 S HN 0.888 nan 8.310 nan 0.000 0.501 140 H N 4.460 123.504 119.070 -0.043 0.000 2.387 140 H HA -0.070 4.490 4.556 0.006 0.000 0.299 140 H C 2.005 177.356 175.328 0.038 0.000 1.090 140 H CA 1.724 57.756 56.048 -0.026 0.000 1.332 140 H CB -0.018 29.685 29.762 -0.098 0.000 1.386 140 H HN 0.677 nan 8.280 nan 0.000 0.516 141 K N 0.685 121.159 120.400 0.124 0.000 2.002 141 K HA -0.140 4.184 4.320 0.006 0.000 0.209 141 K C 1.788 178.449 176.600 0.102 0.000 1.048 141 K CA 1.502 57.855 56.287 0.111 0.000 0.930 141 K CB 0.211 32.749 32.500 0.064 0.000 0.714 141 K HN 0.129 nan 8.250 nan 0.000 0.438 142 N N 0.902 119.637 118.700 0.059 0.000 2.216 142 N HA -0.138 4.606 4.740 0.006 0.000 0.183 142 N C 1.683 177.228 175.510 0.060 0.000 1.017 142 N CA 0.696 53.771 53.050 0.042 0.000 0.861 142 N CB -0.297 38.203 38.487 0.021 0.000 0.986 142 N HN 0.129 nan 8.380 nan 0.000 0.428 143 L N 0.242 121.516 121.223 0.084 0.000 2.017 143 L HA -0.060 4.284 4.340 0.006 0.000 0.208 143 L C 2.125 179.093 176.870 0.165 0.000 1.073 143 L CA 1.496 56.407 54.840 0.119 0.000 0.745 143 L CB -0.503 41.642 42.059 0.143 0.000 0.894 143 L HN 0.349 nan 8.230 nan 0.000 0.432 144 W N 0.468 121.740 121.300 -0.047 0.000 2.436 144 W HA -0.212 4.450 4.660 0.005 0.000 0.284 144 W C 2.382 178.832 176.519 -0.115 0.000 1.225 144 W CA 1.291 58.561 57.345 -0.126 0.000 1.271 144 W CB 0.115 29.494 29.460 -0.135 0.000 1.114 144 W HN 0.247 nan 8.180 nan 0.000 0.559 145 K N 0.770 121.128 120.400 -0.071 0.000 2.026 145 K HA -0.218 4.105 4.320 0.006 0.000 0.208 145 K C 2.166 178.667 176.600 -0.165 0.000 1.048 145 K CA 1.671 57.859 56.287 -0.166 0.000 0.929 145 K CB -0.606 31.860 32.500 -0.057 0.000 0.713 145 K HN 0.190 nan 8.250 nan 0.000 0.439 146 L N 0.480 121.660 121.223 -0.070 0.000 2.042 146 L HA -0.205 4.139 4.340 0.006 0.000 0.210 146 L C 2.642 179.480 176.870 -0.053 0.000 1.076 146 L CA 1.314 56.142 54.840 -0.021 0.000 0.749 146 L CB -0.585 41.505 42.059 0.051 0.000 0.893 146 L HN 0.322 nan 8.230 nan 0.000 0.432 147 A N -0.387 122.350 122.820 -0.139 0.000 1.858 147 A HA -0.163 4.160 4.320 0.006 0.000 0.216 147 A C 2.311 179.675 177.584 -0.366 0.000 1.190 147 A CA 2.010 53.909 52.037 -0.231 0.000 0.617 147 A CB -0.858 17.947 19.000 -0.325 0.000 0.827 147 A HN 0.192 nan 8.150 nan 0.000 0.443 148 V N 0.493 120.041 119.914 -0.609 0.000 2.307 148 V HA -0.202 3.922 4.120 0.006 0.000 0.245 148 V C 2.183 178.127 176.094 -0.249 0.000 1.045 148 V CA 2.249 64.253 62.300 -0.493 0.000 1.024 148 V CB -0.851 30.535 31.823 -0.728 0.000 0.651 148 V HN 0.485 nan 8.190 nan 0.000 0.449 149 D N 0.589 120.866 120.400 -0.206 0.000 2.117 149 D HA -0.026 4.618 4.640 0.006 0.000 0.197 149 D C 1.409 177.681 176.300 -0.047 0.000 0.987 149 D CA 1.245 55.180 54.000 -0.108 0.000 0.829 149 D CB -0.632 40.118 40.800 -0.083 0.000 0.961 149 D HN 0.474 nan 8.370 nan 0.000 0.460 153 D N 1.726 122.123 120.400 -0.004 0.000 2.104 153 D HA -0.162 4.482 4.640 0.006 0.000 0.194 153 D C 1.770 178.150 176.300 0.134 0.000 0.994 153 D CA 1.474 55.483 54.000 0.015 0.000 0.830 153 D CB -0.063 40.714 40.800 -0.039 0.000 0.959 153 D HN 0.177 nan 8.370 nan 0.000 0.452 154 L N 0.889 122.214 121.223 0.169 0.000 1.994 154 L HA -0.068 4.276 4.340 0.006 0.000 0.208 154 L C 2.114 178.834 176.870 -0.249 0.000 1.071 154 L CA 2.095 56.988 54.840 0.089 0.000 0.745 154 L CB -0.906 41.141 42.059 -0.021 0.000 0.892 154 L HN -0.010 nan 8.230 nan 0.000 0.431 155 A N -0.596 121.953 122.820 -0.451 0.000 1.930 155 A HA -0.026 4.297 4.320 0.006 0.000 0.217 155 A C 2.304 179.861 177.584 -0.046 0.000 1.175 155 A CA 1.395 53.162 52.037 -0.449 0.000 0.627 155 A CB -1.579 17.251 19.000 -0.283 0.000 0.815 155 A HN 0.557 nan 8.150 nan 0.000 0.443 156 G N -0.706 108.088 108.800 -0.009 0.000 2.443 156 G HA2 0.077 4.041 3.960 0.006 0.000 0.219 156 G HA3 0.077 4.041 3.960 0.006 0.000 0.219 156 G C 1.476 176.432 174.900 0.093 0.000 1.131 156 G CA 1.091 46.218 45.100 0.046 0.000 0.775 156 G HN 0.801 nan 8.290 nan 0.000 0.547 157 A N -0.063 122.838 122.820 0.134 0.000 2.208 157 A HA 0.191 4.515 4.320 0.006 0.000 0.209 157 A C 1.103 178.850 177.584 0.273 0.000 1.161 157 A CA 0.315 52.473 52.037 0.202 0.000 0.782 157 A CB 0.081 19.240 19.000 0.264 0.000 0.816 157 A HN 0.288 nan 8.150 nan 0.000 0.477 158 N N -0.238 118.619 118.700 0.261 0.000 2.687 158 N HA 0.136 4.880 4.740 0.006 0.000 0.275 158 N C -2.533 173.147 175.510 0.283 0.000 1.789 158 N CA -0.750 52.481 53.050 0.303 0.000 0.806 158 N CB 1.180 39.951 38.487 0.473 0.000 1.256 158 N HN 0.183 nan 8.380 nan 0.000 0.500 159 P HA -0.104 nan 4.420 nan 0.000 0.225 159 P C 0.674 178.054 177.300 0.134 0.000 1.148 159 P CA 1.190 64.385 63.100 0.158 0.000 0.779 159 P CB 0.283 32.049 31.700 0.110 0.000 0.780 160 D N -0.706 119.760 120.400 0.109 0.000 2.349 160 D HA 0.010 4.653 4.640 0.006 0.000 0.215 160 D C 0.453 176.771 176.300 0.030 0.000 1.016 160 D CA 0.113 54.147 54.000 0.057 0.000 0.870 160 D CB -0.180 40.641 40.800 0.035 0.000 0.917 160 D HN 0.035 nan 8.370 nan 0.000 0.524 161 V N 0.559 120.509 119.914 0.061 0.000 2.628 161 V HA 0.239 4.363 4.120 0.006 0.000 0.306 161 V C 0.180 176.236 176.094 -0.062 0.000 1.045 161 V CA -1.052 61.208 62.300 -0.065 0.000 0.905 161 V CB 2.348 34.069 31.823 -0.168 0.000 0.997 161 V HN -0.108 nan 8.190 nan 0.000 0.436 162 K N 3.248 123.560 120.400 -0.146 0.000 2.174 162 K HA 0.550 4.874 4.320 0.006 0.000 0.275 162 K C -1.423 175.092 176.600 -0.141 0.000 1.015 162 K CA -0.119 56.159 56.287 -0.016 0.000 0.933 162 K CB 0.970 33.353 32.500 -0.195 0.000 1.025 162 K HN 0.427 nan 8.250 nan 0.000 0.463 163 F N 1.088 121.237 119.950 0.332 0.000 2.460 163 F HA 0.332 4.862 4.527 0.005 0.000 0.341 163 F C 0.075 176.003 175.800 0.215 0.000 1.130 163 F CA -0.811 57.331 58.000 0.236 0.000 0.962 163 F CB 1.737 40.815 39.000 0.130 0.000 1.171 163 F HN 0.453 nan 8.300 nan 0.000 0.436 164 A N 5.508 128.469 122.820 0.234 0.000 2.253 164 A HA 0.691 5.015 4.320 0.006 0.000 0.316 164 A C -0.341 177.217 177.584 -0.044 0.000 1.327 164 A CA -0.531 51.507 52.037 0.001 0.000 0.917 164 A CB -0.016 18.778 19.000 -0.343 0.000 1.162 164 A HN 0.755 nan 8.150 nan 0.000 0.535 165 I N 2.181 122.667 120.570 -0.140 0.000 2.396 165 I HA 0.109 4.283 4.170 0.006 0.000 0.289 165 I C 0.701 176.790 176.117 -0.045 0.000 1.056 165 I CA 0.120 61.307 61.300 -0.189 0.000 1.365 165 I CB 1.093 38.783 38.000 -0.516 0.000 1.407 165 I HN 0.744 nan 8.210 nan 0.000 0.509 166 E N 8.083 128.329 120.200 0.077 0.000 1.963 166 E HA 0.124 4.478 4.350 0.006 0.000 0.274 166 E C -0.826 175.944 176.600 0.285 0.000 1.061 166 E CA -0.710 55.768 56.400 0.130 0.000 0.847 166 E CB 0.430 30.227 29.700 0.161 0.000 1.083 166 E HN 0.458 nan 8.360 nan 0.000 0.402 167 Y N 2.806 123.230 120.300 0.207 0.000 2.426 167 Y HA 0.369 4.923 4.550 0.006 0.000 0.344 167 Y C -0.350 175.724 175.900 0.291 0.000 1.256 167 Y CA -0.637 57.613 58.100 0.250 0.000 1.451 167 Y CB 0.715 39.281 38.460 0.177 0.000 1.342 167 Y HN 0.243 nan 8.280 nan 0.000 0.600 168 K N 3.396 124.008 120.400 0.354 0.000 2.569 168 K HA 0.268 4.592 4.320 0.006 0.000 0.259 168 K C -2.733 173.846 176.600 -0.035 0.000 0.932 168 K CA -1.803 54.499 56.287 0.026 0.000 0.833 168 K CB 2.323 34.802 32.500 -0.036 0.000 1.340 168 K HN 0.332 nan 8.250 nan 0.000 0.429 169 P HA -0.176 nan 4.420 nan 0.000 0.215 169 P C -0.568 176.619 177.300 -0.188 0.000 1.157 169 P CA 1.363 64.303 63.100 -0.267 0.000 0.874 169 P CB 0.146 31.512 31.700 -0.557 0.000 0.790 170 R N -3.216 117.194 120.500 -0.151 0.000 2.944 170 R HA 0.409 4.753 4.340 0.006 0.000 0.270 170 R C -1.434 174.777 176.300 -0.149 0.000 0.989 170 R CA -0.900 55.113 56.100 -0.145 0.000 0.853 170 R CB 0.394 30.615 30.300 -0.132 0.000 1.430 170 R HN -0.133 nan 8.270 nan 0.000 0.450 171 E N 0.402 120.532 120.200 -0.116 0.000 7.504 171 E HA -0.071 4.282 4.350 0.006 0.000 0.337 171 E C -1.954 174.678 176.600 0.053 0.000 0.701 171 E CA 0.241 56.593 56.400 -0.080 0.000 1.302 171 E CB 0.233 29.688 29.700 -0.409 0.000 0.927 171 E HN 0.597 nan 8.360 nan 0.000 0.263 172 P HA -0.049 nan 4.420 nan 0.000 0.229 172 P C 0.258 177.579 177.300 0.036 0.000 1.160 172 P CA 0.635 63.779 63.100 0.073 0.000 0.777 172 P CB 0.208 31.963 31.700 0.091 0.000 0.814 173 R N -0.177 120.307 120.500 -0.027 0.000 2.649 173 R HA 0.162 4.505 4.340 0.006 0.000 0.270 173 R C 1.683 177.911 176.300 -0.121 0.000 1.105 173 R CA -0.560 55.498 56.100 -0.071 0.000 1.193 173 R CB -0.487 29.737 30.300 -0.127 0.000 1.120 173 R HN -0.127 nan 8.270 nan 0.000 0.561 174 V N 0.295 120.095 119.914 -0.189 0.000 2.626 174 V HA -0.160 3.964 4.120 0.006 0.000 0.252 174 V C 0.858 176.654 176.094 -0.496 0.000 1.067 174 V CA 1.705 63.853 62.300 -0.253 0.000 1.081 174 V CB -0.618 31.083 31.823 -0.204 0.000 0.686 174 V HN 0.600 nan 8.190 nan 0.000 0.468 178 W N 4.831 126.199 121.300 0.113 0.000 2.085 178 W HA 0.505 5.167 4.660 0.004 0.000 0.392 178 W C 0.630 177.195 176.519 0.076 0.000 0.862 178 W CA -0.349 57.076 57.345 0.134 0.000 1.542 178 W CB 0.485 30.046 29.460 0.169 0.000 1.672 178 W HN 0.478 nan 8.180 nan 0.000 0.309 179 D N -0.151 120.295 120.400 0.077 0.000 2.367 179 D HA 0.018 4.661 4.640 0.006 0.000 0.207 179 D C 0.557 176.850 176.300 -0.011 0.000 1.034 179 D CA 0.319 54.328 54.000 0.015 0.000 0.861 179 D CB 0.169 40.897 40.800 -0.119 0.000 0.943 179 D HN 0.138 nan 8.370 nan 0.000 0.515 180 S N -1.908 113.684 115.700 -0.180 0.000 2.596 180 S HA 0.642 5.116 4.470 0.006 0.000 0.270 180 S C 0.846 174.818 174.600 -1.045 0.000 1.155 180 S CA -0.344 57.536 58.200 -0.533 0.000 0.827 180 S CB 1.435 64.436 63.200 -0.331 0.000 1.130 180 S HN 0.046 nan 8.310 nan 0.000 0.467 181 A N 1.340 123.364 122.820 -1.327 0.000 1.883 181 A HA 0.231 4.555 4.320 0.006 0.000 0.217 181 A C 2.303 179.662 177.584 -0.374 0.000 1.186 181 A CA 2.182 53.687 52.037 -0.887 0.000 0.624 181 A CB -1.634 17.111 19.000 -0.425 0.000 0.822 181 A HN 1.595 nan 8.150 nan 0.000 0.444 182 A N -0.459 122.187 122.820 -0.290 0.000 1.898 182 A HA -0.104 4.220 4.320 0.006 0.000 0.216 182 A C 2.176 179.681 177.584 -0.133 0.000 1.181 182 A CA 2.025 53.960 52.037 -0.169 0.000 0.620 182 A CB -0.426 18.483 19.000 -0.151 0.000 0.819 182 A HN 0.447 nan 8.150 nan 0.000 0.442 183 R N -0.049 120.341 120.500 -0.183 0.000 2.096 183 R HA -0.074 4.270 4.340 0.006 0.000 0.235 183 R C 1.972 178.295 176.300 0.039 0.000 1.127 183 R CA 2.449 58.442 56.100 -0.179 0.000 0.968 183 R CB -1.333 28.769 30.300 -0.330 0.000 0.861 183 R HN 0.452 nan 8.270 nan 0.000 0.440 184 T N 0.889 115.516 114.554 0.122 0.000 2.777 184 T HA -0.028 4.325 4.350 0.006 0.000 0.266 184 T C 1.703 176.581 174.700 0.297 0.000 1.040 184 T CA 1.415 63.774 62.100 0.432 0.000 1.141 184 T CB -0.140 68.907 68.868 0.299 0.000 0.868 184 T HN 0.145 nan 8.240 nan 0.000 0.444 185 L N 0.445 121.729 121.223 0.101 0.000 2.083 185 L HA -0.023 4.321 4.340 0.006 0.000 0.209 185 L C 2.466 179.397 176.870 0.102 0.000 1.083 185 L CA 0.971 55.852 54.840 0.068 0.000 0.752 185 L CB -0.623 41.437 42.059 0.002 0.000 0.899 185 L HN 0.249 nan 8.230 nan 0.000 0.433 186 L N -0.411 120.875 121.223 0.105 0.000 2.017 186 L HA -0.164 4.180 4.340 0.006 0.000 0.208 186 L C 2.682 179.680 176.870 0.213 0.000 1.073 186 L CA 1.527 56.441 54.840 0.123 0.000 0.745 186 L CB -1.145 40.963 42.059 0.081 0.000 0.894 186 L HN 0.332 nan 8.230 nan 0.000 0.432 187 G N 0.095 109.113 108.800 0.364 0.000 2.418 187 G HA2 -0.228 3.735 3.960 0.006 0.000 0.217 187 G HA3 -0.228 3.735 3.960 0.006 0.000 0.217 187 G C 1.584 176.653 174.900 0.282 0.000 1.158 187 G CA 0.672 45.989 45.100 0.362 0.000 0.771 187 G HN 0.286 nan 8.290 nan 0.000 0.545 188 I N 0.399 121.133 120.570 0.273 0.000 2.226 188 I HA -0.138 4.036 4.170 0.006 0.000 0.245 188 I C 2.679 178.842 176.117 0.076 0.000 1.100 188 I CA 1.462 62.834 61.300 0.120 0.000 1.374 188 I CB -0.100 37.930 38.000 0.050 0.000 1.057 188 I HN 0.190 nan 8.210 nan 0.000 0.413 189 E N 1.287 121.535 120.200 0.079 0.000 2.106 189 E HA -0.233 4.121 4.350 0.006 0.000 0.192 189 E C 1.636 178.261 176.600 0.042 0.000 0.984 189 E CA 1.583 58.014 56.400 0.053 0.000 0.806 189 E CB -0.096 29.633 29.700 0.049 0.000 0.750 189 E HN 0.350 nan 8.360 nan 0.000 0.458 190 D N -0.184 120.245 120.400 0.048 0.000 2.117 190 D HA -0.110 4.534 4.640 0.006 0.000 0.198 190 D C 1.997 178.291 176.300 -0.011 0.000 0.982 190 D CA 1.009 55.016 54.000 0.012 0.000 0.828 190 D CB -0.202 40.591 40.800 -0.011 0.000 0.967 190 D HN 0.297 nan 8.370 nan 0.000 0.464 191 I N 0.204 120.773 120.570 -0.002 0.000 2.163 191 I HA -0.170 4.004 4.170 0.006 0.000 0.243 191 I C 1.709 177.825 176.117 -0.002 0.000 1.085 191 I CA 1.375 62.666 61.300 -0.015 0.000 1.347 191 I CB -0.332 37.664 38.000 -0.006 0.000 1.044 191 I HN 0.172 nan 8.210 nan 0.000 0.408 192 G N 1.139 109.948 108.800 0.016 0.000 2.137 192 G HA2 -0.245 3.718 3.960 0.006 0.000 0.237 192 G HA3 -0.245 3.718 3.960 0.006 0.000 0.237 192 G C 0.002 174.921 174.900 0.032 0.000 1.002 192 G CA -0.195 44.919 45.100 0.022 0.000 0.702 192 G HN 0.268 nan 8.290 nan 0.000 0.515 193 L N -0.244 121.002 121.223 0.040 0.000 2.346 193 L HA 0.486 4.829 4.340 0.006 0.000 0.274 193 L C 0.651 177.577 176.870 0.094 0.000 1.007 193 L CA -1.147 53.729 54.840 0.061 0.000 0.818 193 L CB 1.458 43.550 42.059 0.056 0.000 1.284 193 L HN -0.101 nan 8.230 nan 0.000 0.424 194 D N 0.562 121.029 120.400 0.113 0.000 2.269 194 D HA -0.103 4.541 4.640 0.006 0.000 0.208 194 D C 1.229 177.672 176.300 0.238 0.000 0.963 194 D CA 0.916 55.005 54.000 0.148 0.000 0.864 194 D CB 0.095 40.966 40.800 0.120 0.000 0.936 194 D HN 0.552 nan 8.370 nan 0.000 0.505 195 N N 0.373 119.222 118.700 0.248 0.000 2.314 195 N HA -0.030 4.714 4.740 0.006 0.000 0.200 195 N C -0.274 175.541 175.510 0.508 0.000 1.135 195 N CA 0.002 53.267 53.050 0.358 0.000 0.835 195 N CB 0.384 39.054 38.487 0.305 0.000 0.989 195 N HN -0.116 nan 8.380 nan 0.000 0.478 196 V N 0.032 120.144 119.914 0.330 0.000 2.417 196 V HA 0.837 4.960 4.120 0.006 0.000 0.291 196 V C 0.654 176.620 176.094 -0.213 0.000 1.024 196 V CA -0.536 61.856 62.300 0.153 0.000 0.861 196 V CB 1.065 32.897 31.823 0.015 0.000 0.985 196 V HN 0.408 nan 8.190 nan 0.000 0.436 197 G N 3.001 111.386 108.800 -0.692 0.000 2.911 197 G HA2 0.711 4.675 3.960 0.006 0.000 0.299 197 G HA3 0.711 4.675 3.960 0.006 0.000 0.299 197 G C -1.564 172.891 174.900 -0.742 0.000 1.283 197 G CA -0.554 43.711 45.100 -1.391 0.000 0.805 197 G HN 0.536 nan 8.290 nan 0.000 0.548 198 V N 0.836 120.391 119.914 -0.597 0.000 2.604 198 V HA 0.533 4.657 4.120 0.006 0.000 0.305 198 V C -0.750 175.259 176.094 -0.142 0.000 1.043 198 V CA -0.910 61.256 62.300 -0.223 0.000 0.888 198 V CB 1.808 33.592 31.823 -0.066 0.000 0.995 198 V HN 0.585 nan 8.190 nan 0.000 0.429 199 L N 5.698 126.854 121.223 -0.112 0.000 2.264 199 L HA 0.512 4.856 4.340 0.006 0.000 0.287 199 L C -0.585 176.206 176.870 -0.132 0.000 1.039 199 L CA -0.106 54.664 54.840 -0.116 0.000 0.829 199 L CB 0.894 42.875 42.059 -0.131 0.000 1.211 199 L HN 0.680 nan 8.230 nan 0.000 0.427 200 L N 5.505 126.664 121.223 -0.108 0.000 2.268 200 L HA 0.285 4.629 4.340 0.006 0.000 0.289 200 L C -0.208 176.537 176.870 -0.208 0.000 1.064 200 L CA -0.255 54.493 54.840 -0.153 0.000 0.824 200 L CB 0.791 42.857 42.059 0.012 0.000 1.202 200 L HN 0.572 nan 8.230 nan 0.000 0.433 201 D N 4.144 124.288 120.400 -0.428 0.000 2.313 201 D HA -0.035 4.609 4.640 0.006 0.000 0.239 201 D C 0.791 176.851 176.300 -0.400 0.000 1.142 201 D CA -0.275 53.441 54.000 -0.473 0.000 0.847 201 D CB 1.071 41.296 40.800 -0.958 0.000 1.082 201 D HN 0.559 nan 8.370 nan 0.000 0.480 202 F N 4.101 123.722 119.950 -0.548 0.000 2.091 202 F HA -0.125 4.404 4.527 0.004 0.000 0.299 202 F C 1.967 177.559 175.800 -0.347 0.000 1.103 202 F CA 2.296 59.899 58.000 -0.662 0.000 1.228 202 F CB -0.143 38.296 39.000 -0.936 0.000 0.984 202 F HN 0.468 nan 8.300 nan 0.000 0.477 203 G N -1.085 107.633 108.800 -0.136 0.000 2.422 203 G HA2 -0.252 3.712 3.960 0.006 0.000 0.218 203 G HA3 -0.252 3.712 3.960 0.006 0.000 0.218 203 G C 1.412 176.349 174.900 0.062 0.000 1.146 203 G CA 1.118 46.184 45.100 -0.056 0.000 0.769 203 G HN 0.592 nan 8.290 nan 0.000 0.547 204 H N 0.425 119.417 119.070 -0.129 0.000 2.353 204 H HA 0.021 4.580 4.556 0.006 0.000 0.300 204 H C 3.026 178.202 175.328 -0.254 0.000 1.090 204 H CA 0.536 56.498 56.048 -0.143 0.000 1.327 204 H CB 0.106 29.706 29.762 -0.269 0.000 1.383 204 H HN 0.437 nan 8.280 nan 0.000 0.508 205 A N 1.164 123.908 122.820 -0.126 0.000 1.908 205 A HA -0.167 4.157 4.320 0.006 0.000 0.218 205 A C 2.338 179.773 177.584 -0.248 0.000 1.181 205 A CA 1.310 53.282 52.037 -0.109 0.000 0.627 205 A CB -0.693 18.226 19.000 -0.135 0.000 0.818 205 A HN 0.269 nan 8.150 nan 0.000 0.445 206 L N -0.914 120.066 121.223 -0.405 0.000 2.017 206 L HA -0.161 4.182 4.340 0.006 0.000 0.208 206 L C 2.517 179.280 176.870 -0.180 0.000 1.073 206 L CA 2.428 57.025 54.840 -0.405 0.000 0.745 206 L CB -0.720 40.964 42.059 -0.625 0.000 0.894 206 L HN 0.682 nan 8.230 nan 0.000 0.432 207 Y N -1.801 118.383 120.300 -0.193 0.000 2.561 207 Y HA 0.264 4.818 4.550 0.007 0.000 0.291 207 Y C 1.865 177.710 175.900 -0.091 0.000 1.141 207 Y CA 0.534 58.565 58.100 -0.116 0.000 1.303 207 Y CB -1.213 37.195 38.460 -0.086 0.000 1.015 207 Y HN 0.039 nan 8.280 nan 0.000 0.547 208 G N 0.208 108.695 108.800 -0.522 0.000 2.848 208 G HA2 0.236 4.199 3.960 0.006 0.000 0.208 208 G HA3 0.236 4.199 3.960 0.006 0.000 0.208 208 G C 1.441 176.214 174.900 -0.210 0.000 1.152 208 G CA 0.258 45.112 45.100 -0.410 0.000 0.789 208 G HN 1.046 nan 8.290 nan 0.000 0.531 209 G N -0.502 108.203 108.800 -0.159 0.000 2.176 209 G HA2 -0.240 3.723 3.960 0.006 0.000 0.253 209 G HA3 -0.240 3.723 3.960 0.006 0.000 0.253 209 G C 0.178 175.014 174.900 -0.108 0.000 0.979 209 G CA 0.335 45.368 45.100 -0.110 0.000 0.641 209 G HN 0.574 nan 8.290 nan 0.000 0.530 210 E N 0.365 120.490 120.200 -0.125 0.000 2.345 210 E HA 0.476 4.829 4.350 0.006 0.000 0.259 210 E C 0.379 176.917 176.600 -0.103 0.000 1.117 210 E CA 0.132 56.471 56.400 -0.102 0.000 0.913 210 E CB 0.975 30.624 29.700 -0.085 0.000 1.057 210 E HN 0.195 nan 8.360 nan 0.000 0.432 211 S N 1.700 117.362 115.700 -0.064 0.000 2.416 211 S HA 0.138 4.612 4.470 0.006 0.000 0.287 211 S C -1.911 172.677 174.600 -0.020 0.000 1.139 211 S CA -1.602 56.575 58.200 -0.038 0.000 1.058 211 S CB 0.541 63.741 63.200 0.000 0.000 0.967 211 S HN 0.214 nan 8.310 nan 0.000 0.495 212 P HA -0.074 nan 4.420 nan 0.000 0.216 212 P C 1.421 178.885 177.300 0.272 0.000 1.150 212 P CA 1.407 64.528 63.100 0.034 0.000 0.837 212 P CB 0.029 31.604 31.700 -0.208 0.000 0.786 213 A N -0.011 122.959 122.820 0.251 0.000 1.883 213 A HA -0.279 4.044 4.320 0.006 0.000 0.217 213 A C 2.215 179.826 177.584 0.046 0.000 1.186 213 A CA 2.387 54.517 52.037 0.155 0.000 0.624 213 A CB -1.724 17.370 19.000 0.156 0.000 0.822 213 A HN 0.220 nan 8.150 nan 0.000 0.444 214 D N -0.805 119.619 120.400 0.041 0.000 2.117 214 D HA -0.111 4.532 4.640 0.006 0.000 0.197 214 D C 2.042 178.337 176.300 -0.009 0.000 0.987 214 D CA 1.682 55.685 54.000 0.005 0.000 0.829 214 D CB -0.018 40.782 40.800 -0.001 0.000 0.961 214 D HN 0.341 nan 8.370 nan 0.000 0.460 215 S N -0.306 115.401 115.700 0.013 0.000 2.368 215 S HA -0.154 4.320 4.470 0.006 0.000 0.225 215 S C 2.106 176.705 174.600 -0.002 0.000 1.030 215 S CA 1.006 59.215 58.200 0.014 0.000 0.999 215 S CB -0.524 62.719 63.200 0.073 0.000 0.844 215 S HN 0.493 nan 8.310 nan 0.000 0.459 216 A N 1.252 124.062 122.820 -0.016 0.000 1.883 216 A HA -0.222 4.102 4.320 0.006 0.000 0.217 216 A C 2.130 179.613 177.584 -0.168 0.000 1.186 216 A CA 2.032 53.969 52.037 -0.166 0.000 0.624 216 A CB -0.837 17.931 19.000 -0.385 0.000 0.822 216 A HN 0.438 nan 8.150 nan 0.000 0.444 217 Q N -0.690 119.038 119.800 -0.120 0.000 2.050 217 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 217 Q C 1.873 177.836 176.000 -0.062 0.000 0.980 217 Q CA 1.831 57.579 55.803 -0.092 0.000 0.840 217 Q CB -0.543 28.157 28.738 -0.064 0.000 0.898 217 Q HN 0.511 nan 8.270 nan 0.000 0.424 218 L N -0.248 120.944 121.223 -0.051 0.000 2.012 218 L HA -0.127 4.217 4.340 0.006 0.000 0.210 218 L C 2.060 178.906 176.870 -0.038 0.000 1.073 218 L CA 1.716 56.531 54.840 -0.041 0.000 0.748 218 L CB -0.413 41.619 42.059 -0.045 0.000 0.891 218 L HN 0.375 nan 8.230 nan 0.000 0.431 219 I N -1.177 119.364 120.570 -0.048 0.000 2.252 219 I HA -0.295 3.878 4.170 0.006 0.000 0.245 219 I C 2.344 178.445 176.117 -0.028 0.000 1.102 219 I CA 1.296 62.571 61.300 -0.042 0.000 1.385 219 I CB -0.259 37.713 38.000 -0.047 0.000 1.064 219 I HN 0.189 nan 8.210 nan 0.000 0.414 220 I N 0.774 121.315 120.570 -0.049 0.000 2.264 220 I HA -0.305 3.868 4.170 0.006 0.000 0.248 220 I C 1.813 177.947 176.117 0.028 0.000 1.111 220 I CA 1.312 62.613 61.300 0.002 0.000 1.382 220 I CB -0.415 37.563 38.000 -0.037 0.000 1.060 220 I HN 0.238 nan 8.210 nan 0.000 0.418 221 D N 0.550 120.952 120.400 0.002 0.000 2.264 221 D HA -0.111 4.533 4.640 0.006 0.000 0.208 221 D C 1.941 178.253 176.300 0.020 0.000 0.966 221 D CA 0.975 54.981 54.000 0.010 0.000 0.864 221 D CB -0.082 40.716 40.800 -0.004 0.000 0.933 221 D HN 0.287 nan 8.370 nan 0.000 0.499 222 R N -0.803 119.710 120.500 0.020 0.000 2.393 222 R HA 0.232 4.575 4.340 0.006 0.000 0.244 222 R C 0.904 177.236 176.300 0.054 0.000 0.920 222 R CA 0.305 56.422 56.100 0.029 0.000 1.076 222 R CB 0.707 31.015 30.300 0.014 0.000 1.119 222 R HN 0.049 nan 8.270 nan 0.000 0.524 223 G N 1.583 110.430 108.800 0.078 0.000 2.176 223 G HA2 -0.274 3.690 3.960 0.006 0.000 0.252 223 G HA3 -0.274 3.690 3.960 0.006 0.000 0.252 223 G C 0.524 175.534 174.900 0.182 0.000 1.024 223 G CA 0.005 45.186 45.100 0.136 0.000 0.755 223 G HN 0.204 nan 8.290 nan 0.000 0.507 224 R N -1.161 119.397 120.500 0.098 0.000 2.543 224 R HA 0.255 4.598 4.340 0.006 0.000 0.323 224 R C 0.581 176.837 176.300 -0.073 0.000 1.002 224 R CA -0.461 55.608 56.100 -0.051 0.000 1.106 224 R CB 0.236 30.448 30.300 -0.145 0.000 1.280 224 R HN 0.424 nan 8.270 nan 0.000 0.549 225 L N 1.680 123.007 121.223 0.172 0.000 2.356 225 L HA 0.246 4.590 4.340 0.006 0.000 0.282 225 L C 0.407 177.633 176.870 0.594 0.000 1.132 225 L CA 0.117 55.064 54.840 0.180 0.000 0.923 225 L CB -0.067 41.932 42.059 -0.101 0.000 1.278 225 L HN -0.093 nan 8.230 nan 0.000 0.436 226 F N 2.475 122.529 119.950 0.174 0.000 2.416 226 F HA 0.446 4.976 4.527 0.005 0.000 0.296 226 F C 1.458 177.413 175.800 0.259 0.000 1.099 226 F CA -0.025 58.082 58.000 0.178 0.000 1.427 226 F CB -0.427 38.567 39.000 -0.010 0.000 1.079 226 F HN 0.494 nan 8.300 nan 0.000 0.536 230 V N -0.169 119.773 119.914 0.048 0.000 3.001 230 V HA 1.018 5.141 4.120 0.006 0.000 0.314 230 V C -0.471 175.649 176.094 0.043 0.000 1.099 230 V CA -0.603 61.696 62.300 -0.003 0.000 0.989 230 V CB 2.096 33.929 31.823 0.018 0.000 1.040 230 V HN 0.900 nan 8.190 nan 0.000 0.434 231 N N 0.003 118.726 118.700 0.038 0.000 3.514 231 N HA 0.433 5.177 4.740 0.006 0.000 0.268 231 N C -1.838 173.743 175.510 0.118 0.000 1.391 231 N CA -0.712 52.374 53.050 0.060 0.000 0.821 231 N CB 0.930 39.449 38.487 0.053 0.000 1.563 231 N HN 0.805 nan 8.380 nan 0.000 0.426 232 D N -2.011 118.454 120.400 0.109 0.000 2.559 232 D HA 0.643 5.287 4.640 0.006 0.000 0.250 232 D C -1.406 174.979 176.300 0.141 0.000 1.135 232 D CA -0.094 54.019 54.000 0.188 0.000 0.955 232 D CB 2.004 42.875 40.800 0.118 0.000 1.442 232 D HN 0.854 nan 8.370 nan 0.000 0.471 233 N N -0.718 118.100 118.700 0.197 0.000 3.179 233 N HA 0.239 4.982 4.740 0.006 0.000 0.250 233 N C -1.088 174.556 175.510 0.224 0.000 1.507 233 N CA -0.536 52.594 53.050 0.133 0.000 0.883 233 N CB 0.384 38.899 38.487 0.046 0.000 1.435 233 N HN 0.137 nan 8.380 nan 0.000 0.532 234 L N -0.019 121.297 121.223 0.154 0.000 2.688 234 L HA 0.460 4.803 4.340 0.006 0.000 0.234 234 L C 1.214 178.189 176.870 0.173 0.000 1.192 234 L CA 0.391 55.338 54.840 0.178 0.000 0.984 234 L CB -1.322 40.787 42.059 0.082 0.000 1.232 234 L HN 0.825 nan 8.230 nan 0.000 0.465 235 R N -0.995 119.597 120.500 0.152 0.000 3.954 235 R HA -0.196 4.148 4.340 0.006 0.000 0.422 235 R C 1.171 177.565 176.300 0.158 0.000 1.091 235 R CA 0.670 56.836 56.100 0.109 0.000 1.168 235 R CB -1.562 28.775 30.300 0.062 0.000 1.752 235 R HN 0.504 nan 8.270 nan 0.000 0.547 236 G N -1.259 107.639 108.800 0.163 0.000 2.944 236 G HA2 0.122 4.086 3.960 0.006 0.000 0.223 236 G HA3 0.122 4.086 3.960 0.006 0.000 0.223 236 G C -0.229 174.846 174.900 0.291 0.000 1.071 236 G CA 0.311 45.533 45.100 0.203 0.000 0.806 236 G HN 0.220 nan 8.290 nan 0.000 0.538 237 W N 0.040 121.173 121.300 -0.279 0.000 3.057 237 W HA 0.268 4.932 4.660 0.007 0.000 0.328 237 W C -1.812 174.053 176.519 -1.090 0.000 1.232 237 W CA -0.651 56.256 57.345 -0.729 0.000 1.187 237 W CB 1.207 30.449 29.460 -0.363 0.000 1.417 237 W HN -0.079 nan 8.180 nan 0.000 0.569 238 D N 2.201 121.508 120.400 -1.821 0.000 2.600 238 D HA 0.053 4.696 4.640 0.006 0.000 0.226 238 D C 1.007 177.017 176.300 -0.484 0.000 1.119 238 D CA 0.636 54.007 54.000 -1.049 0.000 1.051 238 D CB 0.032 40.245 40.800 -0.979 0.000 1.106 238 D HN 0.148 nan 8.370 nan 0.000 0.491 239 D N 1.140 121.420 120.400 -0.200 0.000 2.219 239 D HA -0.137 4.506 4.640 0.006 0.000 0.205 239 D C 0.246 176.532 176.300 -0.022 0.000 0.970 239 D CA 0.590 54.580 54.000 -0.017 0.000 0.851 239 D CB 0.053 40.868 40.800 0.026 0.000 0.943 239 D HN 0.435 nan 8.370 nan 0.000 0.488 240 D N -0.032 120.345 120.400 -0.039 0.000 2.723 240 D HA -0.171 4.473 4.640 0.006 0.000 0.236 240 D C -0.014 176.303 176.300 0.029 0.000 1.138 240 D CA 0.338 54.344 54.000 0.010 0.000 0.676 240 D CB -1.333 39.478 40.800 0.018 0.000 1.069 240 D HN 0.322 nan 8.370 nan 0.000 0.430 241 L N -0.585 120.652 121.223 0.023 0.000 2.456 241 L HA 0.299 4.643 4.340 0.006 0.000 0.257 241 L C 1.281 178.147 176.870 -0.006 0.000 1.162 241 L CA -0.943 53.903 54.840 0.010 0.000 0.808 241 L CB 0.642 42.708 42.059 0.011 0.000 1.136 241 L HN -0.217 nan 8.230 nan 0.000 0.466 242 V N 2.054 121.956 119.914 -0.021 0.000 2.584 242 V HA -0.093 4.030 4.120 0.006 0.000 0.303 242 V C 0.599 176.655 176.094 -0.063 0.000 1.035 242 V CA 0.115 62.400 62.300 -0.024 0.000 1.172 242 V CB 1.123 32.931 31.823 -0.024 0.000 0.896 242 V HN 0.457 nan 8.190 nan 0.000 0.486 243 V N 6.606 126.493 119.914 -0.046 0.000 2.694 243 V HA 0.399 4.523 4.120 0.006 0.000 0.306 243 V C 1.378 177.224 176.094 -0.414 0.000 1.054 243 V CA 1.370 63.607 62.300 -0.106 0.000 1.161 243 V CB 0.348 32.192 31.823 0.035 0.000 0.916 243 V HN 1.486 nan 8.190 nan 0.000 0.490 244 G N 3.668 112.119 108.800 -0.583 0.000 2.157 244 G HA2 -0.281 3.682 3.960 0.006 0.000 0.248 244 G HA3 -0.281 3.682 3.960 0.006 0.000 0.248 244 G C 0.644 175.115 174.900 -0.714 0.000 0.979 244 G CA 1.011 45.348 45.100 -1.271 0.000 0.650 244 G HN 1.690 nan 8.290 nan 0.000 0.529 245 T N -2.908 111.426 114.554 -0.366 0.000 3.065 245 T HA 0.489 4.843 4.350 0.006 0.000 0.252 245 T C 1.767 176.365 174.700 -0.171 0.000 1.099 245 T CA 1.544 63.510 62.100 -0.225 0.000 1.063 245 T CB 0.627 69.407 68.868 -0.146 0.000 0.948 245 T HN 0.676 nan 8.240 nan 0.000 0.506 246 V N -0.929 118.878 119.914 -0.180 0.000 3.141 246 V HA 0.367 4.490 4.120 0.006 0.000 0.225 246 V C 0.369 176.213 176.094 -0.418 0.000 1.352 246 V CA 0.028 62.156 62.300 -0.286 0.000 1.316 246 V CB 0.204 31.845 31.823 -0.303 0.000 1.126 246 V HN 0.420 nan 8.190 nan 0.000 0.493 250 E N 1.265 121.686 120.200 0.369 0.000 2.152 250 E HA 0.012 4.365 4.350 0.006 0.000 0.192 250 E C 2.074 178.957 176.600 0.471 0.000 0.983 250 E CA 1.404 58.042 56.400 0.397 0.000 0.818 250 E CB -0.130 29.787 29.700 0.361 0.000 0.758 250 E HN 0.634 nan 8.360 nan 0.000 0.467 251 I N -1.059 119.707 120.570 0.327 0.000 2.439 251 I HA -0.145 4.029 4.170 0.006 0.000 0.251 251 I C 1.984 178.370 176.117 0.449 0.000 1.139 251 I CA 1.061 62.378 61.300 0.028 0.000 1.438 251 I CB -0.328 37.487 38.000 -0.307 0.000 1.085 251 I HN -0.076 nan 8.210 nan 0.000 0.427 252 F N 2.109 122.245 119.950 0.309 0.000 2.126 252 F HA -0.162 4.371 4.527 0.011 0.000 0.299 252 F C 2.476 178.461 175.800 0.309 0.000 1.096 252 F CA 2.173 60.350 58.000 0.294 0.000 1.255 252 F CB -0.613 38.508 39.000 0.201 0.000 0.997 252 F HN 0.320 nan 8.300 nan 0.000 0.479 253 E N -0.887 119.495 120.200 0.303 0.000 2.110 253 E HA -0.274 4.079 4.350 0.006 0.000 0.193 253 E C 2.316 179.058 176.600 0.236 0.000 0.988 253 E CA 1.292 57.811 56.400 0.199 0.000 0.804 253 E CB -0.501 29.328 29.700 0.214 0.000 0.745 253 E HN 0.435 nan 8.360 nan 0.000 0.458 254 F N 0.203 120.205 119.950 0.087 0.000 2.102 254 F HA -0.202 4.330 4.527 0.008 0.000 0.298 254 F C 1.713 177.369 175.800 -0.241 0.000 1.105 254 F CA 1.527 59.476 58.000 -0.084 0.000 1.239 254 F CB -0.370 38.563 39.000 -0.112 0.000 0.991 254 F HN 0.003 nan 8.300 nan 0.000 0.474 255 F N -0.995 118.953 119.950 -0.004 0.000 2.234 255 F HA -0.147 4.383 4.527 0.006 0.000 0.299 255 F C 2.294 178.030 175.800 -0.107 0.000 1.087 255 F CA 1.543 59.447 58.000 -0.160 0.000 1.340 255 F CB -1.362 37.568 39.000 -0.117 0.000 1.031 255 F HN 0.130 nan 8.300 nan 0.000 0.500 256 Y N 0.495 120.755 120.300 -0.067 0.000 2.128 256 Y HA -0.241 4.311 4.550 0.002 0.000 0.284 256 Y C 2.246 178.079 175.900 -0.111 0.000 1.154 256 Y CA 1.543 59.549 58.100 -0.157 0.000 1.149 256 Y CB -0.836 37.437 38.460 -0.312 0.000 0.976 256 Y HN -0.122 nan 8.280 nan 0.000 0.505 257 V N 0.836 120.543 119.914 -0.344 0.000 2.343 257 V HA -0.322 3.802 4.120 0.006 0.000 0.247 257 V C 2.525 178.406 176.094 -0.354 0.000 1.051 257 V CA 2.016 64.065 62.300 -0.418 0.000 1.036 257 V CB -0.791 30.879 31.823 -0.255 0.000 0.654 257 V HN 0.484 nan 8.190 nan 0.000 0.451 258 L N -0.110 120.904 121.223 -0.349 0.000 2.046 258 L HA -0.232 4.112 4.340 0.006 0.000 0.208 258 L C 2.572 179.453 176.870 0.018 0.000 1.077 258 L CA 2.057 56.788 54.840 -0.182 0.000 0.747 258 L CB -0.713 41.227 42.059 -0.198 0.000 0.896 258 L HN 0.330 nan 8.230 nan 0.000 0.432 259 K N 1.348 121.744 120.400 -0.007 0.000 2.002 259 K HA -0.205 4.119 4.320 0.006 0.000 0.209 259 K C 2.139 178.705 176.600 -0.057 0.000 1.048 259 K CA 1.955 58.263 56.287 0.035 0.000 0.930 259 K CB -0.220 32.304 32.500 0.040 0.000 0.714 259 K HN 0.449 nan 8.250 nan 0.000 0.438 260 I N -1.656 118.776 120.570 -0.230 0.000 2.676 260 I HA -0.116 4.058 4.170 0.006 0.000 0.259 260 I C 1.043 177.097 176.117 -0.106 0.000 1.194 260 I CA 1.158 62.334 61.300 -0.206 0.000 1.473 260 I CB -0.279 37.499 38.000 -0.370 0.000 1.096 260 I HN 0.073 nan 8.210 nan 0.000 0.443 261 N N 1.963 120.615 118.700 -0.080 0.000 2.383 261 N HA -0.083 4.661 4.740 0.006 0.000 0.192 261 N C 0.202 175.754 175.510 0.070 0.000 1.141 261 N CA 0.305 53.352 53.050 -0.004 0.000 0.851 261 N CB -0.177 38.306 38.487 -0.007 0.000 0.976 261 N HN 0.437 nan 8.380 nan 0.000 0.465 262 N N -0.110 118.632 118.700 0.070 0.000 2.725 262 N HA -0.222 4.521 4.740 0.006 0.000 0.249 262 N C -1.022 174.564 175.510 0.127 0.000 1.103 262 N CA 0.274 53.373 53.050 0.081 0.000 0.707 262 N CB -1.654 36.858 38.487 0.042 0.000 1.043 262 N HN 0.414 nan 8.380 nan 0.000 0.553 263 W N 1.527 122.829 121.300 0.004 0.000 2.358 263 W HA 0.426 5.088 4.660 0.003 0.000 0.307 263 W C -0.473 176.093 176.519 0.078 0.000 1.203 263 W CA -0.318 57.041 57.345 0.022 0.000 1.279 263 W CB 0.580 30.030 29.460 -0.018 0.000 1.264 263 W HN 0.043 nan 8.180 nan 0.000 0.474 264 Q N 5.393 124.956 119.800 -0.396 0.000 2.333 264 Q HA 0.686 5.030 4.340 0.006 0.000 0.268 264 Q C -0.102 175.485 176.000 -0.688 0.000 1.007 264 Q CA -0.551 55.089 55.803 -0.272 0.000 0.810 264 Q CB 1.784 30.426 28.738 -0.160 0.000 1.264 264 Q HN 0.734 nan 8.270 nan 0.000 0.452 265 G N 0.007 108.590 108.800 -0.361 0.000 2.649 265 G HA2 0.460 4.424 3.960 0.006 0.000 0.290 265 G HA3 0.460 4.424 3.960 0.006 0.000 0.290 265 G C -1.190 173.816 174.900 0.177 0.000 1.426 265 G CA -0.603 44.307 45.100 -0.317 0.000 0.794 265 G HN 0.286 nan 8.290 nan 0.000 0.483 266 V N 0.436 120.432 119.914 0.137 0.000 2.572 266 V HA 0.148 4.271 4.120 0.006 0.000 0.291 266 V C -0.421 176.005 176.094 0.554 0.000 1.039 266 V CA -0.044 62.376 62.300 0.199 0.000 1.055 266 V CB 0.700 32.502 31.823 -0.035 0.000 0.969 266 V HN 0.520 nan 8.190 nan 0.000 0.482 267 W N 4.746 126.175 121.300 0.216 0.000 2.497 267 W HA 0.394 5.058 4.660 0.005 0.000 0.354 267 W C 0.491 177.242 176.519 0.386 0.000 1.111 267 W CA -0.738 56.842 57.345 0.392 0.000 1.510 267 W CB -0.652 29.041 29.460 0.389 0.000 1.466 267 W HN 0.576 nan 8.180 nan 0.000 0.409 268 Q N 2.480 122.578 119.800 0.496 0.000 2.230 268 Q HA 0.570 4.914 4.340 0.006 0.000 0.253 268 Q C -0.341 175.832 176.000 0.288 0.000 0.919 268 Q CA -0.897 55.117 55.803 0.352 0.000 0.908 268 Q CB 1.870 30.777 28.738 0.282 0.000 1.245 268 Q HN 0.279 nan 8.270 nan 0.000 0.437 269 L N 1.698 123.054 121.223 0.221 0.000 2.295 269 L HA 0.391 4.735 4.340 0.006 0.000 0.285 269 L C -0.465 176.468 176.870 0.104 0.000 1.035 269 L CA -0.631 54.316 54.840 0.177 0.000 0.806 269 L CB 1.112 43.292 42.059 0.202 0.000 1.214 269 L HN 0.580 nan 8.230 nan 0.000 0.426 270 D N 3.433 123.893 120.400 0.100 0.000 2.408 270 D HA 0.349 4.993 4.640 0.006 0.000 0.261 270 D C -0.920 175.441 176.300 0.103 0.000 1.190 270 D CA -0.180 53.903 54.000 0.138 0.000 0.910 270 D CB 0.873 41.810 40.800 0.230 0.000 1.097 270 D HN 0.484 nan 8.370 nan 0.000 0.522 271 Q N 1.668 121.407 119.800 -0.102 0.000 2.421 271 Q HA 0.497 4.841 4.340 0.006 0.000 0.280 271 Q C -1.126 174.614 176.000 -0.432 0.000 1.085 271 Q CA -0.895 54.775 55.803 -0.222 0.000 0.807 271 Q CB 2.389 30.902 28.738 -0.375 0.000 1.405 271 Q HN 0.288 nan 8.270 nan 0.000 0.419 272 F N 2.033 121.711 119.950 -0.454 0.000 2.564 272 F HA 0.323 4.853 4.527 0.005 0.000 0.368 272 F C -2.056 173.501 175.800 -0.406 0.000 1.127 272 F CA -2.196 55.428 58.000 -0.626 0.000 1.170 272 F CB 1.468 39.900 39.000 -0.947 0.000 1.397 272 F HN 0.227 nan 8.300 nan 0.000 0.493 273 P HA 0.129 nan 4.420 nan 0.000 0.225 273 P C 0.943 178.149 177.300 -0.156 0.000 1.813 273 P CA 0.026 62.967 63.100 -0.264 0.000 1.013 273 P CB -0.430 31.015 31.700 -0.425 0.000 1.961 274 F N 1.264 121.239 119.950 0.042 0.000 2.063 274 F HA -0.222 4.308 4.527 0.006 0.000 0.298 274 F C 2.112 177.988 175.800 0.127 0.000 1.105 274 F CA 1.817 59.870 58.000 0.087 0.000 1.215 274 F CB -0.413 38.426 39.000 -0.267 0.000 0.972 274 F HN 0.131 nan 8.300 nan 0.000 0.483 275 R N -1.050 119.632 120.500 0.302 0.000 2.397 275 R HA 0.156 4.499 4.340 0.006 0.000 0.241 275 R C -0.221 176.199 176.300 0.201 0.000 0.914 275 R CA -0.063 56.201 56.100 0.273 0.000 1.071 275 R CB 0.338 30.773 30.300 0.226 0.000 1.116 275 R HN 0.152 nan 8.270 nan 0.000 0.524 276 E N 0.617 120.916 120.200 0.167 0.000 2.243 276 E HA 0.142 4.496 4.350 0.006 0.000 0.260 276 E C -0.664 176.069 176.600 0.221 0.000 0.985 276 E CA -0.837 55.645 56.400 0.137 0.000 0.858 276 E CB 0.602 30.346 29.700 0.072 0.000 1.210 276 E HN -0.087 nan 8.360 nan 0.000 0.411 277 N N 1.170 119.979 118.700 0.183 0.000 2.438 277 N HA -0.057 4.686 4.740 0.006 0.000 0.267 277 N C 0.047 175.722 175.510 0.275 0.000 1.222 277 N CA 0.383 53.564 53.050 0.217 0.000 0.930 277 N CB 0.321 38.887 38.487 0.131 0.000 1.083 277 N HN 0.441 nan 8.380 nan 0.000 0.476 278 H N 2.859 122.005 119.070 0.125 0.000 2.357 278 H HA -0.044 4.516 4.556 0.006 0.000 0.301 278 H C 1.801 177.291 175.328 0.271 0.000 1.082 278 H CA 1.087 57.247 56.048 0.187 0.000 1.342 278 H CB 0.075 29.947 29.762 0.183 0.000 1.389 278 H HN 0.341 nan 8.280 nan 0.000 0.511 279 V N 0.597 120.736 119.914 0.374 0.000 2.295 279 V HA -0.245 3.878 4.120 0.006 0.000 0.246 279 V C 2.348 178.533 176.094 0.150 0.000 1.049 279 V CA 2.149 64.601 62.300 0.252 0.000 1.024 279 V CB -0.390 31.490 31.823 0.094 0.000 0.648 279 V HN 0.469 nan 8.190 nan 0.000 0.447 280 E N 0.051 120.325 120.200 0.123 0.000 2.153 280 E HA -0.213 4.140 4.350 0.006 0.000 0.194 280 E C 2.199 178.847 176.600 0.081 0.000 0.988 280 E CA 1.232 57.678 56.400 0.078 0.000 0.811 280 E CB -0.218 29.522 29.700 0.066 0.000 0.746 280 E HN 0.583 nan 8.360 nan 0.000 0.466 281 A N 1.086 123.980 122.820 0.123 0.000 1.902 281 A HA -0.111 4.213 4.320 0.006 0.000 0.217 281 A C 2.394 180.057 177.584 0.132 0.000 1.181 281 A CA 1.761 53.872 52.037 0.123 0.000 0.623 281 A CB -0.782 18.299 19.000 0.136 0.000 0.818 281 A HN 0.412 nan 8.150 nan 0.000 0.443 282 A N -0.808 122.080 122.820 0.114 0.000 1.930 282 A HA -0.191 4.132 4.320 0.006 0.000 0.217 282 A C 2.119 179.684 177.584 -0.030 0.000 1.175 282 A CA 1.628 53.642 52.037 -0.039 0.000 0.627 282 A CB -0.542 18.356 19.000 -0.170 0.000 0.815 282 A HN 0.653 nan 8.150 nan 0.000 0.443 283 Q N -1.171 118.622 119.800 -0.013 0.000 2.084 283 Q HA -0.149 4.195 4.340 0.006 0.000 0.202 283 Q C 2.067 178.040 176.000 -0.045 0.000 0.978 283 Q CA 1.462 57.236 55.803 -0.048 0.000 0.844 283 Q CB -0.305 28.415 28.738 -0.030 0.000 0.898 283 Q HN 0.574 nan 8.270 nan 0.000 0.426 284 L N 0.305 121.525 121.223 -0.005 0.000 2.141 284 L HA -0.132 4.211 4.340 0.006 0.000 0.209 284 L C 2.064 178.951 176.870 0.028 0.000 1.094 284 L CA 1.606 56.451 54.840 0.008 0.000 0.763 284 L CB -0.355 41.713 42.059 0.016 0.000 0.908 284 L HN 0.012 nan 8.230 nan 0.000 0.437 285 S N -0.301 115.415 115.700 0.028 0.000 2.356 285 S HA -0.120 4.353 4.470 0.006 0.000 0.223 285 S C 1.959 176.571 174.600 0.021 0.000 1.032 285 S CA 1.770 60.007 58.200 0.062 0.000 1.005 285 S CB -0.402 62.846 63.200 0.078 0.000 0.867 285 S HN 0.474 nan 8.310 nan 0.000 0.449 286 I N 1.149 121.633 120.570 -0.144 0.000 2.315 286 I HA -0.155 4.019 4.170 0.006 0.000 0.248 286 I C 2.713 178.650 176.117 -0.301 0.000 1.117 286 I CA 0.946 61.996 61.300 -0.416 0.000 1.404 286 I CB -0.300 37.328 38.000 -0.620 0.000 1.071 286 I HN 0.218 nan 8.210 nan 0.000 0.419 287 R N 0.826 121.236 120.500 -0.150 0.000 2.091 287 R HA -0.243 4.101 4.340 0.006 0.000 0.238 287 R C 2.418 178.715 176.300 -0.005 0.000 1.136 287 R CA 1.864 57.907 56.100 -0.094 0.000 0.959 287 R CB -0.375 29.902 30.300 -0.039 0.000 0.856 287 R HN 0.262 nan 8.270 nan 0.000 0.437 288 F N 1.062 120.981 119.950 -0.052 0.000 2.146 288 F HA -0.083 4.447 4.527 0.005 0.000 0.298 288 F C 1.773 177.620 175.800 0.078 0.000 1.096 288 F CA 1.253 59.265 58.000 0.020 0.000 1.275 288 F CB -0.123 38.886 39.000 0.015 0.000 1.008 288 F HN -0.022 nan 8.300 nan 0.000 0.480 289 L N 0.106 121.377 121.223 0.080 0.000 2.083 289 L HA -0.218 4.125 4.340 0.006 0.000 0.209 289 L C 2.379 179.320 176.870 0.120 0.000 1.083 289 L CA 1.423 56.339 54.840 0.126 0.000 0.752 289 L CB -0.682 41.603 42.059 0.376 0.000 0.899 289 L HN 0.081 nan 8.230 nan 0.000 0.433 290 K N -0.916 119.449 120.400 -0.058 0.000 2.097 290 K HA -0.234 4.089 4.320 0.006 0.000 0.206 290 K C 2.091 178.684 176.600 -0.011 0.000 1.049 290 K CA 1.435 57.631 56.287 -0.152 0.000 0.933 290 K CB -0.271 31.884 32.500 -0.576 0.000 0.717 290 K HN 0.276 nan 8.250 nan 0.000 0.442 291 H N 1.296 120.253 119.070 -0.189 0.000 2.321 291 H HA -0.075 4.485 4.556 0.007 0.000 0.300 291 H C 1.830 177.018 175.328 -0.235 0.000 1.087 291 H CA 1.538 57.446 56.048 -0.233 0.000 1.319 291 H CB 0.003 29.566 29.762 -0.331 0.000 1.379 291 H HN 0.003 nan 8.280 nan 0.000 0.501 292 I N 0.160 120.493 120.570 -0.394 0.000 2.194 292 I HA -0.316 3.857 4.170 0.006 0.000 0.246 292 I C 2.100 178.255 176.117 0.062 0.000 1.093 292 I CA 1.538 62.696 61.300 -0.236 0.000 1.355 292 I CB -1.283 36.608 38.000 -0.182 0.000 1.046 292 I HN 0.381 nan 8.210 nan 0.000 0.413 293 Y N 2.083 122.423 120.300 0.066 0.000 2.145 293 Y HA -0.223 4.331 4.550 0.007 0.000 0.286 293 Y C 2.853 178.743 175.900 -0.018 0.000 1.145 293 Y CA 1.750 59.923 58.100 0.122 0.000 1.148 293 Y CB -0.247 38.272 38.460 0.098 0.000 0.981 293 Y HN 0.052 nan 8.280 nan 0.000 0.507 294 R N -0.303 120.128 120.500 -0.116 0.000 2.096 294 R HA -0.139 4.205 4.340 0.006 0.000 0.235 294 R C 2.475 178.662 176.300 -0.188 0.000 1.127 294 R CA 1.103 57.019 56.100 -0.307 0.000 0.968 294 R CB -0.641 29.419 30.300 -0.400 0.000 0.861 294 R HN 0.418 nan 8.270 nan 0.000 0.440 295 A N 1.301 123.954 122.820 -0.278 0.000 1.930 295 A HA -0.098 4.225 4.320 0.006 0.000 0.217 295 A C 2.171 179.842 177.584 0.144 0.000 1.175 295 A CA 1.016 52.931 52.037 -0.204 0.000 0.627 295 A CB -0.463 18.163 19.000 -0.623 0.000 0.815 295 A HN 0.171 nan 8.150 nan 0.000 0.443 296 L N -0.809 120.547 121.223 0.220 0.000 2.131 296 L HA -0.197 4.146 4.340 0.006 0.000 0.210 296 L C 2.032 178.930 176.870 0.046 0.000 1.092 296 L CA 1.584 56.537 54.840 0.189 0.000 0.759 296 L CB -0.433 41.698 42.059 0.120 0.000 0.903 296 L HN 0.321 nan 8.230 nan 0.000 0.435 297 D N -0.354 120.022 120.400 -0.039 0.000 2.277 297 D HA -0.108 4.535 4.640 0.006 0.000 0.208 297 D C 2.019 178.345 176.300 0.043 0.000 0.962 297 D CA 0.842 54.833 54.000 -0.015 0.000 0.865 297 D CB 0.261 41.081 40.800 0.033 0.000 0.939 297 D HN 0.157 nan 8.370 nan 0.000 0.510 298 K N -0.546 119.889 120.400 0.057 0.000 2.323 298 K HA 0.080 4.404 4.320 0.006 0.000 0.197 298 K C 0.290 176.936 176.600 0.076 0.000 1.043 298 K CA -0.346 55.978 56.287 0.062 0.000 0.997 298 K CB 0.449 32.979 32.500 0.050 0.000 0.807 298 K HN 0.067 nan 8.250 nan 0.000 0.497 299 L N 2.686 123.976 121.223 0.112 0.000 2.499 299 L HA -0.024 4.319 4.340 0.006 0.000 0.273 299 L C -0.115 176.794 176.870 0.066 0.000 1.195 299 L CA 0.498 55.408 54.840 0.116 0.000 0.882 299 L CB 0.390 42.530 42.059 0.136 0.000 1.133 299 L HN -0.009 nan 8.230 nan 0.000 0.483 300 D N 5.175 125.604 120.400 0.048 0.000 2.470 300 D HA 0.066 4.709 4.640 0.006 0.000 0.226 300 D C 1.313 177.629 176.300 0.027 0.000 1.196 300 D CA 0.180 54.201 54.000 0.035 0.000 0.979 300 D CB 0.138 40.955 40.800 0.029 0.000 1.059 300 D HN 0.613 nan 8.370 nan 0.000 0.515 301 I N 3.598 124.197 120.570 0.047 0.000 2.179 301 I HA -0.160 4.013 4.170 0.006 0.000 0.242 301 I C -0.666 175.486 176.117 0.060 0.000 1.088 301 I CA 0.676 62.020 61.300 0.072 0.000 1.357 301 I CB -0.919 37.166 38.000 0.141 0.000 1.051 301 I HN 0.303 nan 8.210 nan 0.000 0.409 302 P HA -0.171 nan 4.420 nan 0.000 0.216 302 P C 1.458 178.774 177.300 0.027 0.000 1.150 302 P CA 1.765 64.888 63.100 0.038 0.000 0.837 302 P CB -0.009 31.709 31.700 0.030 0.000 0.786 303 A N -0.598 122.235 122.820 0.021 0.000 1.898 303 A HA -0.163 4.161 4.320 0.006 0.000 0.216 303 A C 2.121 179.708 177.584 0.006 0.000 1.181 303 A CA 1.385 53.430 52.037 0.014 0.000 0.620 303 A CB -1.666 17.342 19.000 0.014 0.000 0.819 303 A HN 0.157 nan 8.150 nan 0.000 0.442 304 L N 0.032 121.250 121.223 -0.008 0.000 2.012 304 L HA -0.228 4.116 4.340 0.006 0.000 0.210 304 L C 2.405 179.268 176.870 -0.012 0.000 1.073 304 L CA 2.421 57.238 54.840 -0.038 0.000 0.748 304 L CB -0.789 41.196 42.059 -0.123 0.000 0.891 304 L HN 0.514 nan 8.230 nan 0.000 0.431 305 Q N -0.817 118.996 119.800 0.022 0.000 2.167 305 Q HA -0.134 4.209 4.340 0.006 0.000 0.202 305 Q C 2.246 178.264 176.000 0.030 0.000 0.970 305 Q CA 1.368 57.198 55.803 0.046 0.000 0.855 305 Q CB -0.312 28.468 28.738 0.071 0.000 0.911 305 Q HN 0.713 nan 8.270 nan 0.000 0.438 306 A N 1.273 124.106 122.820 0.022 0.000 1.902 306 A HA -0.148 4.175 4.320 0.006 0.000 0.217 306 A C 2.319 179.912 177.584 0.014 0.000 1.181 306 A CA 1.631 53.678 52.037 0.018 0.000 0.623 306 A CB -0.768 18.241 19.000 0.016 0.000 0.818 306 A HN 0.398 nan 8.150 nan 0.000 0.443 307 A N -0.735 122.091 122.820 0.010 0.000 1.902 307 A HA -0.227 4.096 4.320 0.006 0.000 0.217 307 A C 2.120 179.710 177.584 0.010 0.000 1.181 307 A CA 1.710 53.752 52.037 0.008 0.000 0.623 307 A CB -0.578 18.423 19.000 0.002 0.000 0.818 307 A HN 0.667 nan 8.150 nan 0.000 0.443 308 Q N -1.046 118.761 119.800 0.012 0.000 2.119 308 Q HA -0.190 4.153 4.340 0.006 0.000 0.201 308 Q C 2.074 178.086 176.000 0.020 0.000 0.972 308 Q CA 1.463 57.276 55.803 0.018 0.000 0.847 308 Q CB -0.131 28.625 28.738 0.029 0.000 0.903 308 Q HN 0.857 nan 8.270 nan 0.000 0.433 309 E N 0.278 120.491 120.200 0.020 0.000 2.150 309 E HA -0.140 4.214 4.350 0.006 0.000 0.193 309 E C 1.513 178.121 176.600 0.014 0.000 0.985 309 E CA 0.854 57.265 56.400 0.018 0.000 0.814 309 E CB 0.041 29.752 29.700 0.018 0.000 0.752 309 E HN 0.331 nan 8.360 nan 0.000 0.466 310 A N 0.174 123.002 122.820 0.013 0.000 2.208 310 A HA -0.033 4.291 4.320 0.006 0.000 0.209 310 A C 0.687 178.278 177.584 0.011 0.000 1.161 310 A CA 0.480 52.524 52.037 0.011 0.000 0.782 310 A CB -0.090 18.916 19.000 0.011 0.000 0.816 310 A HN 0.366 nan 8.150 nan 0.000 0.477 311 Q N -0.599 119.209 119.800 0.012 0.000 2.457 311 Q HA -0.204 4.139 4.340 0.006 0.000 0.283 311 Q C -0.259 175.749 176.000 0.012 0.000 1.234 311 Q CA 0.577 56.387 55.803 0.013 0.000 0.877 311 Q CB -1.767 26.979 28.738 0.012 0.000 1.250 311 Q HN 0.665 nan 8.270 nan 0.000 0.481 312 N N 1.133 119.840 118.700 0.012 0.000 2.469 312 N HA 0.140 4.883 4.740 0.006 0.000 0.239 312 N C -1.550 173.968 175.510 0.013 0.000 1.053 312 N CA -2.066 50.991 53.050 0.012 0.000 0.937 312 N CB 1.066 39.560 38.487 0.011 0.000 1.163 312 N HN 0.005 nan 8.380 nan 0.000 0.509 313 P HA -0.036 nan 4.420 nan 0.000 0.225 313 P C 1.416 178.728 177.300 0.020 0.000 1.156 313 P CA 0.591 63.702 63.100 0.018 0.000 0.787 313 P CB 0.688 32.401 31.700 0.021 0.000 0.802 314 L N -0.431 120.803 121.223 0.019 0.000 2.023 314 L HA -0.131 4.212 4.340 0.006 0.000 0.205 314 L C 2.950 179.832 176.870 0.019 0.000 1.073 314 L CA 1.494 56.346 54.840 0.020 0.000 0.745 314 L CB -1.250 40.820 42.059 0.018 0.000 0.900 314 L HN -0.041 nan 8.230 nan 0.000 0.435 315 Q N 0.144 119.953 119.800 0.015 0.000 2.061 315 Q HA -0.209 4.134 4.340 0.006 0.000 0.204 315 Q C 2.454 178.461 176.000 0.011 0.000 0.984 315 Q CA 1.735 57.546 55.803 0.014 0.000 0.846 315 Q CB -0.332 28.412 28.738 0.011 0.000 0.902 315 Q HN 0.553 nan 8.270 nan 0.000 0.421 316 A N 0.975 123.799 122.820 0.007 0.000 1.883 316 A HA -0.231 4.093 4.320 0.006 0.000 0.217 316 A C 2.079 179.668 177.584 0.009 0.000 1.186 316 A CA 1.333 53.368 52.037 -0.004 0.000 0.624 316 A CB -0.432 18.563 19.000 -0.009 0.000 0.822 316 A HN 0.271 nan 8.150 nan 0.000 0.444 317 Q N -0.910 118.905 119.800 0.025 0.000 2.119 317 Q HA -0.163 4.180 4.340 0.006 0.000 0.201 317 Q C 2.289 178.316 176.000 0.045 0.000 0.972 317 Q CA 1.444 57.273 55.803 0.043 0.000 0.847 317 Q CB -0.297 28.469 28.738 0.046 0.000 0.903 317 Q HN 0.753 nan 8.270 nan 0.000 0.433 318 R N 0.642 121.163 120.500 0.034 0.000 2.080 318 R HA -0.149 4.195 4.340 0.006 0.000 0.236 318 R C 2.295 178.618 176.300 0.038 0.000 1.137 318 R CA 1.429 57.549 56.100 0.033 0.000 0.943 318 R CB -0.301 30.014 30.300 0.026 0.000 0.846 318 R HN 0.178 nan 8.270 nan 0.000 0.431 319 I N 0.134 120.723 120.570 0.033 0.000 2.226 319 I HA -0.268 3.905 4.170 0.006 0.000 0.245 319 I C 2.300 178.456 176.117 0.065 0.000 1.100 319 I CA 1.033 62.354 61.300 0.035 0.000 1.374 319 I CB -0.167 37.840 38.000 0.012 0.000 1.057 319 I HN 0.077 nan 8.210 nan 0.000 0.413 320 V N 0.283 120.244 119.914 0.079 0.000 2.295 320 V HA -0.306 3.818 4.120 0.006 0.000 0.246 320 V C 2.424 178.613 176.094 0.158 0.000 1.049 320 V CA 1.847 64.253 62.300 0.178 0.000 1.024 320 V CB -0.672 31.252 31.823 0.168 0.000 0.648 320 V HN 0.465 nan 8.190 nan 0.000 0.447 321 Q N -0.529 119.327 119.800 0.094 0.000 2.084 321 Q HA -0.245 4.098 4.340 0.006 0.000 0.202 321 Q C 2.057 178.081 176.000 0.041 0.000 0.978 321 Q CA 1.819 57.657 55.803 0.059 0.000 0.844 321 Q CB -0.254 28.514 28.738 0.050 0.000 0.898 321 Q HN 0.603 nan 8.270 nan 0.000 0.426 322 D N 0.120 120.549 120.400 0.048 0.000 2.149 322 D HA -0.149 4.495 4.640 0.006 0.000 0.198 322 D C 1.612 177.934 176.300 0.036 0.000 0.990 322 D CA 1.418 55.442 54.000 0.040 0.000 0.839 322 D CB -0.097 40.727 40.800 0.041 0.000 0.948 322 D HN 0.302 nan 8.370 nan 0.000 0.460 323 A N 0.063 122.914 122.820 0.051 0.000 1.878 323 A HA -0.014 4.310 4.320 0.006 0.000 0.213 323 A C 2.048 179.562 177.584 -0.116 0.000 1.192 323 A CA 0.561 52.617 52.037 0.033 0.000 0.619 323 A CB -0.542 18.564 19.000 0.177 0.000 0.837 323 A HN 0.218 nan 8.150 nan 0.000 0.446 324 L N -0.294 120.799 121.223 -0.216 0.000 2.109 324 L HA 0.111 4.454 4.340 0.006 0.000 0.207 324 L C 1.772 178.625 176.870 -0.028 0.000 1.086 324 L CA 1.476 56.086 54.840 -0.384 0.000 0.760 324 L CB -0.385 41.395 42.059 -0.466 0.000 0.910 324 L HN 0.350 nan 8.230 nan 0.000 0.437 325 L N -0.331 120.893 121.223 0.001 0.000 2.627 325 L HA 0.058 4.402 4.340 0.006 0.000 0.233 325 L C 1.616 178.518 176.870 0.054 0.000 1.144 325 L CA 0.518 55.380 54.840 0.036 0.000 0.892 325 L CB -0.578 41.494 42.059 0.023 0.000 1.039 325 L HN 0.359 nan 8.230 nan 0.000 0.442 326 S N -1.223 114.525 115.700 0.080 0.000 3.054 326 S HA 0.028 4.502 4.470 0.006 0.000 0.243 326 S C 0.597 175.261 174.600 0.106 0.000 1.013 326 S CA 0.141 58.389 58.200 0.080 0.000 1.119 326 S CB -0.499 62.733 63.200 0.054 0.000 0.838 326 S HN 0.395 nan 8.310 nan 0.000 0.505 327 S N -0.361 115.388 115.700 0.082 0.000 3.080 327 S HA -0.144 4.329 4.470 0.006 0.000 0.790 327 S C 0.247 174.880 174.600 0.055 0.000 0.736 327 S CA 0.282 58.507 58.200 0.041 0.000 1.493 327 S CB -1.630 61.596 63.200 0.044 0.000 1.047 327 S HN 0.787 nan 8.310 nan 0.000 0.709 328 I N 4.803 125.315 120.570 -0.098 0.000 2.716 328 I HA -0.024 4.149 4.170 0.006 0.000 0.259 328 I C 2.121 178.224 176.117 -0.024 0.000 1.172 328 I CA 1.622 62.835 61.300 -0.145 0.000 1.478 328 I CB -0.053 37.709 38.000 -0.397 0.000 1.104 328 I HN 0.918 nan 8.210 nan 0.000 0.439 329 T N -1.743 112.800 114.554 -0.018 0.000 3.085 329 T HA 0.113 4.467 4.350 0.006 0.000 0.263 329 T C 0.690 175.407 174.700 0.029 0.000 1.127 329 T CA 0.087 62.189 62.100 0.002 0.000 1.103 329 T CB -0.442 68.424 68.868 -0.003 0.000 0.921 329 T HN 0.042 nan 8.240 nan 0.000 0.510 330 V N 3.479 123.421 119.914 0.046 0.000 2.277 330 V HA 0.468 4.591 4.120 0.006 0.000 0.269 330 V C 0.522 176.675 176.094 0.100 0.000 1.036 330 V CA -0.790 61.551 62.300 0.068 0.000 0.821 330 V CB 0.333 32.195 31.823 0.065 0.000 1.052 330 V HN 0.655 nan 8.190 nan 0.000 0.462 331 S N 0.000 115.766 115.700 0.109 0.000 2.498 331 S HA 0.000 4.474 4.470 0.006 0.000 0.327 331 S CA 0.000 58.291 58.200 0.153 0.000 1.107 331 S CB 0.000 63.279 63.200 0.131 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517