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 2zxi_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHMAWVVDEF DVVVIGGGHA GIEAALAAAR MGAKTAMFVL NADTIGQMSC DATA SEQUENCE NPAIGGIAKG IVVREIDALG GEMGKAIDQT GIQFKMLNTR KGKAVQSPRA DATA SEQUENCE QADKKRYREY MKKVCENQEN LYIKQEEVVD IIVKNNQVVG VRTNLGVEYK DATA SEQUENCE TKAVVVTTGT FLNGVIYIGD KMIPGGRLGE PRSEGLSDFY RRFDFPLIRF DATA SEQUENCE KTGTPARLDK RTIDFSALEV APGDDPPPKF SFWTEPVGSY WFPKGKEQVN DATA SEQUENCE CWITYTTPKT HEIIRKNLHR TAXXXXXXXX XXXRYCPSIE DKIVKFPDKE DATA SEQUENCE RHQIFLEPEG LDTIEIYPNG LSTSLPEEVQ WEMYRSIPGL ENVVLIRPAY DATA SEQUENCE AIEYDVVPPT ELYPTLETKK IRGLFHAGNF NGTTGYEEAA GQGIVAGINA DATA SEQUENCE ALRAFGKEPI YLRRDESYIG VMIDDLTTKG VTEPYRLFTS RSEYRLYIRQ DATA SEQUENCE DNAILRLAKL GRELGLLSEE QYKLVKELER EIEKWKEFYK SERVSVAVGX DATA SEQUENCE XTRSYSVATL MTMNYTLDDV KEKFGYEVPQ HPYVKEEVEI QLKYEPYIER DATA SEQUENCE ERKLNEKLKK LEDTKIPPDI DYDKIPGLTK EAREKLKKFK PITVGQASRI DATA SEQUENCE DGITPAAITA LLVYLGK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.622 174.600 0.036 0.000 1.055 -1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 -1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 0 H N 0.772 119.849 119.070 0.012 0.000 2.648 0 H HA 0.646 5.203 4.556 0.001 0.000 0.265 0 H C 0.480 175.794 175.328 -0.024 0.000 0.961 0 H CA 0.076 56.123 56.048 -0.001 0.000 1.185 0 H CB -0.006 29.753 29.762 -0.005 0.000 1.449 0 H HN 0.396 nan 8.280 nan 0.000 0.523 1 M N 2.161 121.392 119.600 -0.615 0.000 2.185 1 M HA 0.473 4.954 4.480 0.001 0.000 0.357 1 M C -0.006 176.208 176.300 -0.143 0.000 1.260 1 M CA -0.461 54.566 55.300 -0.456 0.000 1.124 1 M CB 0.708 33.044 32.600 -0.440 0.000 1.600 1 M HN 0.374 nan 8.290 nan 0.000 0.467 2 A N 4.252 126.984 122.820 -0.147 0.000 2.406 2 A HA 0.381 4.702 4.320 0.001 0.000 0.243 2 A C -0.774 176.922 177.584 0.186 0.000 1.082 2 A CA -0.363 51.651 52.037 -0.039 0.000 0.786 2 A CB 0.005 18.836 19.000 -0.281 0.000 1.029 2 A HN 0.854 nan 8.150 nan 0.000 0.495 3 W N 0.667 121.895 121.300 -0.119 0.000 1.992 3 W HA 0.338 4.998 4.660 0.001 0.000 0.360 3 W C 1.483 177.934 176.519 -0.114 0.000 1.369 3 W CA -0.450 56.834 57.345 -0.102 0.000 1.403 3 W CB -0.557 28.855 29.460 -0.080 0.000 1.215 3 W HN 0.391 nan 8.180 nan 0.000 0.643 4 V N 1.228 121.222 119.914 0.133 0.000 2.324 4 V HA -0.277 3.844 4.120 0.001 0.000 0.250 4 V C 1.850 177.911 176.094 -0.055 0.000 1.060 4 V CA 1.902 64.208 62.300 0.010 0.000 1.042 4 V CB -1.395 30.427 31.823 -0.003 0.000 0.650 4 V HN 0.564 nan 8.190 nan 0.000 0.450 5 V N -0.250 119.660 119.914 -0.008 0.000 3.078 5 V HA -0.137 3.984 4.120 0.001 0.000 0.265 5 V C 1.226 177.145 176.094 -0.292 0.000 1.122 5 V CA 1.816 64.045 62.300 -0.119 0.000 1.141 5 V CB -0.378 31.416 31.823 -0.048 0.000 0.735 5 V HN 0.585 nan 8.190 nan 0.000 0.498 6 D N 0.487 120.761 120.400 -0.211 0.000 2.643 6 D HA 0.220 4.861 4.640 0.001 0.000 0.244 6 D C 0.123 176.213 176.300 -0.351 0.000 1.257 6 D CA 0.028 53.882 54.000 -0.242 0.000 0.831 6 D CB 0.360 41.239 40.800 0.132 0.000 1.043 6 D HN 0.592 nan 8.370 nan 0.000 0.488 7 E N 0.004 119.842 120.200 -0.603 0.000 2.183 7 E HA 0.459 4.809 4.350 0.001 0.000 0.271 7 E C -0.672 175.504 176.600 -0.706 0.000 0.919 7 E CA -0.550 55.622 56.400 -0.380 0.000 0.781 7 E CB 1.633 31.239 29.700 -0.156 0.000 1.140 7 E HN -0.083 nan 8.360 nan 0.000 0.402 8 F N 0.385 120.371 119.950 0.060 0.000 2.631 8 F HA 0.271 4.798 4.527 0.001 0.000 0.328 8 F C 1.135 176.969 175.800 0.056 0.000 1.067 8 F CA -0.791 57.238 58.000 0.047 0.000 0.969 8 F CB 1.185 40.210 39.000 0.041 0.000 1.332 8 F HN 0.361 nan 8.300 nan 0.000 0.490 9 D N 0.011 120.566 120.400 0.258 0.000 2.197 9 D HA 0.088 4.729 4.640 0.001 0.000 0.212 9 D C -0.079 176.283 176.300 0.102 0.000 0.963 9 D CA 1.522 55.609 54.000 0.145 0.000 0.864 9 D CB 0.572 41.445 40.800 0.122 0.000 1.009 9 D HN 0.032 nan 8.370 nan 0.000 0.479 10 V N 1.297 121.279 119.914 0.114 0.000 2.656 10 V HA 0.338 4.459 4.120 0.001 0.000 0.307 10 V C -0.260 175.850 176.094 0.028 0.000 1.051 10 V CA -0.763 61.560 62.300 0.039 0.000 0.893 10 V CB 2.890 34.688 31.823 -0.041 0.000 0.999 10 V HN -0.239 nan 8.190 nan 0.000 0.426 11 V N 5.064 124.984 119.914 0.010 0.000 2.378 11 V HA 0.460 4.580 4.120 0.001 0.000 0.288 11 V C -0.356 175.729 176.094 -0.015 0.000 1.016 11 V CA -0.510 61.779 62.300 -0.018 0.000 0.840 11 V CB 2.028 33.851 31.823 -0.000 0.000 0.994 11 V HN 0.625 nan 8.190 nan 0.000 0.431 12 V N 6.785 126.689 119.914 -0.016 0.000 2.370 12 V HA 0.452 4.572 4.120 0.001 0.000 0.283 12 V C 0.083 176.178 176.094 0.002 0.000 1.023 12 V CA -0.405 61.883 62.300 -0.020 0.000 0.857 12 V CB 1.731 33.528 31.823 -0.044 0.000 0.985 12 V HN 0.673 nan 8.190 nan 0.000 0.443 13 I N 5.245 125.785 120.570 -0.049 0.000 2.269 13 I HA 0.644 4.814 4.170 0.001 0.000 0.293 13 I C 0.774 176.825 176.117 -0.110 0.000 1.106 13 I CA 0.247 61.493 61.300 -0.089 0.000 1.248 13 I CB 0.579 38.467 38.000 -0.187 0.000 1.444 13 I HN 0.859 nan 8.210 nan 0.000 0.497 14 G N 3.430 112.170 108.800 -0.100 0.000 2.801 14 G HA2 0.107 4.067 3.960 0.001 0.000 0.648 14 G HA3 0.107 4.067 3.960 0.001 0.000 0.648 14 G C -0.087 174.732 174.900 -0.135 0.000 1.415 14 G CA -0.500 44.510 45.100 -0.151 0.000 0.887 14 G HN 0.742 nan 8.290 nan 0.000 0.627 15 G N 0.124 108.822 108.800 -0.171 0.000 3.805 15 G HA2 0.643 4.603 3.960 0.001 0.000 0.290 15 G HA3 0.643 4.603 3.960 0.001 0.000 0.290 15 G C 0.870 175.662 174.900 -0.180 0.000 1.077 15 G CA 1.031 46.037 45.100 -0.155 0.000 0.852 15 G HN 1.238 nan 8.290 nan 0.000 0.531 16 G N -0.409 108.282 108.800 -0.183 0.000 2.509 16 G HA2 0.326 4.286 3.960 0.001 0.000 0.269 16 G HA3 0.326 4.286 3.960 0.001 0.000 0.269 16 G C 0.654 175.391 174.900 -0.272 0.000 1.416 16 G CA -0.372 44.574 45.100 -0.256 0.000 1.052 16 G HN 0.335 nan 8.290 nan 0.000 0.542 17 H N -0.586 118.517 119.070 0.055 0.000 2.387 17 H HA 0.035 4.591 4.556 0.001 0.000 0.299 17 H C 2.619 177.993 175.328 0.078 0.000 1.090 17 H CA 1.676 57.772 56.048 0.079 0.000 1.332 17 H CB 0.026 29.859 29.762 0.117 0.000 1.386 17 H HN 0.404 nan 8.280 nan 0.000 0.516 18 A N 0.435 123.348 122.820 0.155 0.000 1.898 18 A HA 0.035 4.355 4.320 0.001 0.000 0.214 18 A C 2.670 180.288 177.584 0.057 0.000 1.183 18 A CA 1.114 53.222 52.037 0.119 0.000 0.622 18 A CB -1.020 18.058 19.000 0.130 0.000 0.824 18 A HN 0.477 nan 8.150 nan 0.000 0.444 19 G N 0.211 109.019 108.800 0.013 0.000 2.418 19 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 19 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 19 G C 1.521 176.400 174.900 -0.035 0.000 1.158 19 G CA 1.150 46.235 45.100 -0.026 0.000 0.771 19 G HN 0.455 nan 8.290 nan 0.000 0.545 20 I N 0.520 121.067 120.570 -0.037 0.000 2.142 20 I HA -0.120 4.051 4.170 0.001 0.000 0.240 20 I C 2.712 178.824 176.117 -0.008 0.000 1.078 20 I CA 1.066 62.344 61.300 -0.037 0.000 1.343 20 I CB -0.149 37.829 38.000 -0.037 0.000 1.046 20 I HN 0.101 nan 8.210 nan 0.000 0.405 21 E N 0.960 121.175 120.200 0.026 0.000 2.150 21 E HA -0.163 4.187 4.350 0.001 0.000 0.193 21 E C 2.259 178.865 176.600 0.011 0.000 0.985 21 E CA 1.353 57.775 56.400 0.035 0.000 0.814 21 E CB -0.279 29.462 29.700 0.068 0.000 0.752 21 E HN 0.507 nan 8.360 nan 0.000 0.466 22 A N 1.513 124.334 122.820 0.002 0.000 1.873 22 A HA 0.000 4.321 4.320 0.001 0.000 0.215 22 A C 2.430 179.988 177.584 -0.043 0.000 1.186 22 A CA 1.882 53.905 52.037 -0.023 0.000 0.616 22 A CB -0.583 18.406 19.000 -0.018 0.000 0.823 22 A HN 0.262 nan 8.150 nan 0.000 0.442 23 A N -0.281 122.512 122.820 -0.044 0.000 1.902 23 A HA -0.008 4.312 4.320 0.001 0.000 0.217 23 A C 2.167 179.721 177.584 -0.048 0.000 1.181 23 A CA 1.466 53.469 52.037 -0.056 0.000 0.623 23 A CB -0.593 18.363 19.000 -0.073 0.000 0.818 23 A HN 0.461 nan 8.150 nan 0.000 0.443 24 L N -0.946 120.252 121.223 -0.041 0.000 2.093 24 L HA -0.145 4.195 4.340 0.001 0.000 0.208 24 L C 3.082 179.937 176.870 -0.026 0.000 1.085 24 L CA 0.926 55.744 54.840 -0.037 0.000 0.755 24 L CB -0.554 41.488 42.059 -0.029 0.000 0.904 24 L HN 0.441 nan 8.230 nan 0.000 0.435 25 A N 0.190 122.997 122.820 -0.022 0.000 1.873 25 A HA -0.138 4.182 4.320 0.001 0.000 0.215 25 A C 2.542 180.113 177.584 -0.021 0.000 1.186 25 A CA 1.678 53.704 52.037 -0.019 0.000 0.616 25 A CB -0.714 18.274 19.000 -0.021 0.000 0.823 25 A HN 0.372 nan 8.150 nan 0.000 0.442 26 A N -0.171 122.625 122.820 -0.041 0.000 1.902 26 A HA 0.166 4.487 4.320 0.001 0.000 0.217 26 A C 2.504 180.097 177.584 0.014 0.000 1.181 26 A CA 2.134 54.144 52.037 -0.046 0.000 0.623 26 A CB -1.014 17.936 19.000 -0.085 0.000 0.818 26 A HN 1.042 nan 8.150 nan 0.000 0.443 27 A N -0.194 122.631 122.820 0.009 0.000 1.902 27 A HA -0.149 4.172 4.320 0.001 0.000 0.217 27 A C 2.212 179.816 177.584 0.032 0.000 1.181 27 A CA 1.518 53.572 52.037 0.028 0.000 0.623 27 A CB -0.444 18.550 19.000 -0.010 0.000 0.818 27 A HN 0.533 nan 8.150 nan 0.000 0.443 28 R N -1.111 119.395 120.500 0.010 0.000 2.189 28 R HA 0.081 4.421 4.340 0.001 0.000 0.223 28 R C 1.649 177.968 176.300 0.032 0.000 1.092 28 R CA 1.239 57.341 56.100 0.004 0.000 0.989 28 R CB -0.258 30.031 30.300 -0.018 0.000 0.876 28 R HN 0.525 nan 8.270 nan 0.000 0.457 29 M N -0.841 118.802 119.600 0.073 0.000 2.561 29 M HA 0.134 4.615 4.480 0.001 0.000 0.238 29 M C 0.773 177.212 176.300 0.232 0.000 1.131 29 M CA 0.629 56.013 55.300 0.140 0.000 1.046 29 M CB 1.009 33.710 32.600 0.169 0.000 1.532 29 M HN 0.450 nan 8.290 nan 0.000 0.497 30 G N 0.389 109.300 108.800 0.186 0.000 2.176 30 G HA2 -0.174 3.787 3.960 0.001 0.000 0.232 30 G HA3 -0.174 3.787 3.960 0.001 0.000 0.232 30 G C 0.121 175.231 174.900 0.351 0.000 0.986 30 G CA -0.068 45.146 45.100 0.189 0.000 0.643 30 G HN 0.639 nan 8.290 nan 0.000 0.522 31 A N 0.408 123.471 122.820 0.406 0.000 2.366 31 A HA 0.639 4.960 4.320 0.001 0.000 0.272 31 A C 0.604 178.321 177.584 0.221 0.000 1.135 31 A CA 0.327 52.553 52.037 0.315 0.000 0.804 31 A CB 0.460 19.471 19.000 0.018 0.000 1.064 31 A HN 0.542 nan 8.150 nan 0.000 0.499 32 K N 2.451 123.003 120.400 0.252 0.000 2.382 32 K HA 0.213 4.534 4.320 0.001 0.000 0.286 32 K C -0.750 176.077 176.600 0.379 0.000 1.062 32 K CA 0.451 56.929 56.287 0.319 0.000 1.000 32 K CB 0.020 32.678 32.500 0.263 0.000 0.954 32 K HN 0.683 nan 8.250 nan 0.000 0.470 33 T N 2.414 117.172 114.554 0.340 0.000 2.829 33 T HA 0.538 4.888 4.350 0.001 0.000 0.280 33 T C -1.018 173.685 174.700 0.006 0.000 0.999 33 T CA -0.774 61.421 62.100 0.158 0.000 0.983 33 T CB 1.749 70.644 68.868 0.045 0.000 0.968 33 T HN 0.598 nan 8.240 nan 0.000 0.446 34 A N 3.505 126.087 122.820 -0.397 0.000 2.318 34 A HA 0.775 5.096 4.320 0.001 0.000 0.317 34 A C -0.374 176.951 177.584 -0.432 0.000 1.159 34 A CA -0.771 50.813 52.037 -0.754 0.000 0.799 34 A CB 0.884 18.823 19.000 -1.768 0.000 1.194 34 A HN 0.891 nan 8.150 nan 0.000 0.479 35 M N 3.815 123.176 119.600 -0.398 0.000 2.044 35 M HA 0.539 5.020 4.480 0.001 0.000 0.333 35 M C -1.869 174.235 176.300 -0.326 0.000 1.004 35 M CA -0.392 54.760 55.300 -0.247 0.000 0.954 35 M CB 0.020 32.510 32.600 -0.184 0.000 1.468 35 M HN 0.607 nan 8.290 nan 0.000 0.414 36 F N 3.737 123.536 119.950 -0.253 0.000 2.375 36 F HA 0.653 5.181 4.527 0.001 0.000 0.333 36 F C 0.113 175.791 175.800 -0.204 0.000 1.104 36 F CA -0.218 57.642 58.000 -0.234 0.000 1.149 36 F CB 1.446 40.301 39.000 -0.242 0.000 1.190 36 F HN 0.354 nan 8.300 nan 0.000 0.533 37 V N 4.459 124.360 119.914 -0.022 0.000 3.048 37 V HA 0.295 4.415 4.120 0.001 0.000 0.303 37 V C -0.140 175.907 176.094 -0.079 0.000 1.214 37 V CA -0.717 61.522 62.300 -0.102 0.000 0.984 37 V CB 2.179 33.921 31.823 -0.135 0.000 1.054 37 V HN 0.730 nan 8.190 nan 0.000 0.430 38 L N 2.507 123.657 121.223 -0.122 0.000 2.109 38 L HA 0.199 4.539 4.340 0.001 0.000 0.207 38 L C 0.871 177.728 176.870 -0.022 0.000 1.086 38 L CA 1.079 55.886 54.840 -0.055 0.000 0.760 38 L CB -0.024 42.008 42.059 -0.045 0.000 0.910 38 L HN 0.726 nan 8.230 nan 0.000 0.437 39 N N -0.469 118.208 118.700 -0.039 0.000 2.549 39 N HA 0.250 4.990 4.740 0.001 0.000 0.281 39 N C 0.341 175.827 175.510 -0.041 0.000 1.084 39 N CA 0.214 53.254 53.050 -0.016 0.000 0.862 39 N CB 1.981 40.480 38.487 0.019 0.000 1.333 39 N HN -0.015 nan 8.380 nan 0.000 0.523 40 A N 2.546 125.338 122.820 -0.047 0.000 2.076 40 A HA -0.135 4.186 4.320 0.001 0.000 0.220 40 A C 1.117 178.671 177.584 -0.051 0.000 1.160 40 A CA 1.341 53.340 52.037 -0.063 0.000 0.653 40 A CB -0.058 18.903 19.000 -0.065 0.000 0.801 40 A HN 0.700 nan 8.150 nan 0.000 0.455 41 D N -0.747 119.635 120.400 -0.030 0.000 2.349 41 D HA -0.035 4.606 4.640 0.001 0.000 0.224 41 D C 1.513 177.807 176.300 -0.010 0.000 1.029 41 D CA 1.449 55.438 54.000 -0.019 0.000 0.879 41 D CB -0.121 40.675 40.800 -0.005 0.000 0.906 41 D HN 0.644 nan 8.370 nan 0.000 0.528 42 T N -1.955 112.591 114.554 -0.015 0.000 3.105 42 T HA 0.224 4.575 4.350 0.001 0.000 0.253 42 T C 1.001 175.679 174.700 -0.037 0.000 1.047 42 T CA -0.381 61.718 62.100 -0.002 0.000 0.944 42 T CB -0.124 68.762 68.868 0.030 0.000 1.016 42 T HN -0.039 nan 8.240 nan 0.000 0.544 43 I N 2.371 122.904 120.570 -0.062 0.000 2.668 43 I HA 0.293 4.464 4.170 0.001 0.000 0.285 43 I C 1.561 177.630 176.117 -0.081 0.000 1.168 43 I CA 1.168 62.413 61.300 -0.093 0.000 1.424 43 I CB 0.060 38.001 38.000 -0.099 0.000 1.377 43 I HN 0.570 nan 8.210 nan 0.000 0.560 44 G N 4.309 113.031 108.800 -0.131 0.000 2.143 44 G HA2 -0.298 3.662 3.960 0.001 0.000 0.248 44 G HA3 -0.298 3.662 3.960 0.001 0.000 0.248 44 G C 0.246 175.142 174.900 -0.007 0.000 0.991 44 G CA -0.014 45.028 45.100 -0.096 0.000 0.689 44 G HN 0.707 nan 8.290 nan 0.000 0.522 45 Q N -0.167 119.603 119.800 -0.050 0.000 2.313 45 Q HA 0.550 4.891 4.340 0.001 0.000 0.266 45 Q C 0.541 176.564 176.000 0.038 0.000 0.989 45 Q CA -0.266 55.554 55.803 0.027 0.000 0.890 45 Q CB 0.231 29.002 28.738 0.054 0.000 1.200 45 Q HN 0.459 nan 8.270 nan 0.000 0.396 46 M N 3.277 122.870 119.600 -0.012 0.000 2.069 46 M HA 0.159 4.640 4.480 0.001 0.000 0.349 46 M C 0.303 176.660 176.300 0.094 0.000 1.194 46 M CA -0.190 55.015 55.300 -0.158 0.000 1.081 46 M CB 1.296 33.653 32.600 -0.404 0.000 1.500 46 M HN 0.591 nan 8.290 nan 0.000 0.438 47 S N 0.673 116.523 115.700 0.250 0.000 2.548 47 S HA 0.042 4.512 4.470 0.001 0.000 0.215 47 S C 0.618 175.374 174.600 0.260 0.000 0.976 47 S CA -0.303 58.051 58.200 0.256 0.000 0.908 47 S CB 0.181 63.541 63.200 0.268 0.000 0.781 47 S HN 0.868 nan 8.310 nan 0.000 0.519 48 C N 0.872 120.348 119.300 0.293 0.000 3.570 48 C HA 0.420 4.880 4.460 0.001 0.000 0.117 48 C C 0.379 175.320 174.990 -0.082 0.000 2.588 48 C CA -0.960 58.167 59.018 0.182 0.000 1.911 48 C CB -0.274 27.487 27.740 0.035 0.000 3.282 48 C HN 0.529 nan 8.230 nan 0.000 0.406 49 N N 1.237 119.698 118.700 -0.399 0.000 2.412 49 N HA 0.115 4.855 4.740 0.001 0.000 0.258 49 N C -2.392 172.840 175.510 -0.463 0.000 1.236 49 N CA -0.492 51.975 53.050 -0.971 0.000 0.882 49 N CB 0.774 38.936 38.487 -0.542 0.000 1.066 49 N HN 0.296 nan 8.380 nan 0.000 0.465 50 P HA 0.167 nan 4.420 nan 0.000 0.226 50 P C -1.369 175.802 177.300 -0.215 0.000 1.758 50 P CA 0.040 62.995 63.100 -0.242 0.000 0.896 50 P CB 0.271 31.867 31.700 -0.174 0.000 1.784 51 A N 0.420 123.126 122.820 -0.190 0.000 2.469 51 A HA 0.806 5.127 4.320 0.001 0.000 0.299 51 A C -1.071 176.413 177.584 -0.167 0.000 1.098 51 A CA -0.705 51.215 52.037 -0.195 0.000 0.737 51 A CB 1.462 20.346 19.000 -0.194 0.000 1.312 51 A HN 0.026 nan 8.150 nan 0.000 0.414 52 I N 1.041 121.473 120.570 -0.229 0.000 2.499 52 I HA 0.623 4.793 4.170 0.001 0.000 0.288 52 I C 0.542 176.517 176.117 -0.236 0.000 1.048 52 I CA 0.233 61.367 61.300 -0.276 0.000 1.062 52 I CB 1.729 39.458 38.000 -0.451 0.000 1.238 52 I HN 1.338 nan 8.210 nan 0.000 0.426 53 G N 3.941 112.676 108.800 -0.108 0.000 2.409 53 G HA2 0.393 4.353 3.960 0.001 0.000 0.421 53 G HA3 0.393 4.353 3.960 0.001 0.000 0.421 53 G C -0.357 174.548 174.900 0.008 0.000 1.259 53 G CA -0.072 45.082 45.100 0.090 0.000 1.011 53 G HN 1.488 nan 8.290 nan 0.000 0.497 54 G N -2.340 106.468 108.800 0.013 0.000 2.316 54 G HA2 0.412 4.372 3.960 0.001 0.000 0.349 54 G HA3 0.412 4.372 3.960 0.001 0.000 0.349 54 G C 0.770 175.626 174.900 -0.073 0.000 1.274 54 G CA 0.177 45.243 45.100 -0.056 0.000 1.018 54 G HN 1.537 nan 8.290 nan 0.000 0.486 55 I N 0.576 121.090 120.570 -0.093 0.000 2.053 55 I HA -0.218 3.952 4.170 0.001 0.000 0.236 55 I C 3.160 179.191 176.117 -0.143 0.000 1.038 55 I CA 3.362 64.602 61.300 -0.100 0.000 1.304 55 I CB -1.611 36.336 38.000 -0.088 0.000 1.023 55 I HN 0.979 nan 8.210 nan 0.000 0.395 56 A N -0.474 122.245 122.820 -0.168 0.000 2.035 56 A HA -0.009 4.311 4.320 0.001 0.000 0.208 56 A C 2.205 179.600 177.584 -0.314 0.000 1.206 56 A CA 0.202 51.998 52.037 -0.401 0.000 0.773 56 A CB -0.176 18.526 19.000 -0.498 0.000 0.878 56 A HN 0.295 nan 8.150 nan 0.000 0.469 57 K N 0.066 120.378 120.400 -0.146 0.000 2.044 57 K HA -0.160 4.161 4.320 0.001 0.000 0.210 57 K C 2.028 178.613 176.600 -0.024 0.000 1.049 57 K CA 1.484 57.728 56.287 -0.072 0.000 0.927 57 K CB -0.511 31.960 32.500 -0.049 0.000 0.713 57 K HN 0.435 nan 8.250 nan 0.000 0.443 58 G N 1.413 110.218 108.800 0.008 0.000 2.469 58 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 58 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 58 G C 1.497 176.414 174.900 0.028 0.000 1.136 58 G CA 0.916 46.095 45.100 0.131 0.000 0.759 58 G HN 0.185 nan 8.290 nan 0.000 0.562 59 I N 0.138 120.651 120.570 -0.095 0.000 2.353 59 I HA -0.099 4.071 4.170 0.001 0.000 0.248 59 I C 2.686 178.779 176.117 -0.040 0.000 1.119 59 I CA 0.260 61.492 61.300 -0.113 0.000 1.417 59 I CB -0.168 37.736 38.000 -0.160 0.000 1.078 59 I HN 0.014 nan 8.210 nan 0.000 0.421 60 V N 0.634 120.530 119.914 -0.031 0.000 2.407 60 V HA -0.219 3.901 4.120 0.001 0.000 0.248 60 V C 2.436 178.574 176.094 0.073 0.000 1.055 60 V CA 1.424 63.749 62.300 0.042 0.000 1.049 60 V CB -0.196 31.655 31.823 0.047 0.000 0.662 60 V HN 0.236 nan 8.190 nan 0.000 0.455 61 V N -0.355 119.614 119.914 0.091 0.000 2.358 61 V HA -0.194 3.926 4.120 0.001 0.000 0.246 61 V C 2.658 178.845 176.094 0.156 0.000 1.047 61 V CA 1.686 64.069 62.300 0.138 0.000 1.035 61 V CB -0.772 31.166 31.823 0.192 0.000 0.658 61 V HN 0.428 nan 8.190 nan 0.000 0.452 62 R N 0.260 120.825 120.500 0.107 0.000 2.105 62 R HA -0.158 4.183 4.340 0.001 0.000 0.239 62 R C 2.165 178.499 176.300 0.057 0.000 1.135 62 R CA 1.507 57.625 56.100 0.029 0.000 0.967 62 R CB -0.446 29.755 30.300 -0.166 0.000 0.861 62 R HN 0.673 nan 8.270 nan 0.000 0.442 63 E N 0.190 120.421 120.200 0.053 0.000 2.072 63 E HA -0.072 4.279 4.350 0.001 0.000 0.190 63 E C 2.154 178.813 176.600 0.097 0.000 0.982 63 E CA 0.699 57.136 56.400 0.063 0.000 0.803 63 E CB -0.127 29.610 29.700 0.061 0.000 0.755 63 E HN 0.274 nan 8.360 nan 0.000 0.453 64 I N 1.596 122.233 120.570 0.111 0.000 2.208 64 I HA -0.275 3.895 4.170 0.001 0.000 0.245 64 I C 2.308 178.521 176.117 0.160 0.000 1.097 64 I CA 1.473 62.847 61.300 0.123 0.000 1.363 64 I CB -0.204 37.870 38.000 0.123 0.000 1.051 64 I HN 0.082 nan 8.210 nan 0.000 0.413 65 D N 0.837 121.354 120.400 0.195 0.000 2.144 65 D HA -0.157 4.483 4.640 0.001 0.000 0.199 65 D C 2.117 178.650 176.300 0.388 0.000 0.984 65 D CA 1.325 55.499 54.000 0.291 0.000 0.834 65 D CB 0.114 41.086 40.800 0.285 0.000 0.955 65 D HN 0.306 nan 8.370 nan 0.000 0.465 66 A N -0.237 122.738 122.820 0.259 0.000 2.014 66 A HA 0.028 4.348 4.320 0.001 0.000 0.218 66 A C 2.194 179.919 177.584 0.235 0.000 1.163 66 A CA 0.573 52.762 52.037 0.253 0.000 0.652 66 A CB -0.513 18.541 19.000 0.089 0.000 0.808 66 A HN 0.368 nan 8.150 nan 0.000 0.449 67 L N -1.716 119.604 121.223 0.163 0.000 2.418 67 L HA 0.159 4.500 4.340 0.001 0.000 0.218 67 L C 1.601 178.520 176.870 0.081 0.000 1.125 67 L CA 0.751 55.651 54.840 0.099 0.000 0.835 67 L CB 0.023 42.125 42.059 0.072 0.000 0.953 67 L HN 0.586 nan 8.230 nan 0.000 0.454 68 G N -0.530 108.343 108.800 0.122 0.000 2.148 68 G HA2 -0.154 3.806 3.960 0.001 0.000 0.157 68 G HA3 -0.154 3.806 3.960 0.001 0.000 0.157 68 G C 0.392 175.325 174.900 0.055 0.000 1.012 68 G CA -0.343 44.783 45.100 0.043 0.000 0.677 68 G HN 0.456 nan 8.290 nan 0.000 0.506 69 G N -0.909 107.954 108.800 0.105 0.000 2.563 69 G HA2 0.552 4.513 3.960 0.001 0.000 0.283 69 G HA3 0.552 4.513 3.960 0.001 0.000 0.283 69 G C 0.604 175.577 174.900 0.123 0.000 1.309 69 G CA 0.236 45.395 45.100 0.098 0.000 1.022 69 G HN 0.062 nan 8.290 nan 0.000 0.501 70 E N -0.706 119.564 120.200 0.117 0.000 2.290 70 E HA 0.012 4.363 4.350 0.001 0.000 0.197 70 E C 2.357 179.041 176.600 0.140 0.000 0.948 70 E CA -0.112 56.374 56.400 0.143 0.000 0.895 70 E CB -0.110 29.670 29.700 0.134 0.000 0.865 70 E HN 0.546 nan 8.360 nan 0.000 0.486 71 M N 0.714 120.394 119.600 0.134 0.000 2.147 71 M HA -0.237 4.244 4.480 0.001 0.000 0.253 71 M C 2.015 178.372 176.300 0.095 0.000 1.075 71 M CA 2.491 57.872 55.300 0.136 0.000 1.085 71 M CB -0.501 32.187 32.600 0.146 0.000 1.305 71 M HN 0.162 nan 8.290 nan 0.000 0.409 72 G N -0.029 108.851 108.800 0.134 0.000 2.491 72 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 72 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 72 G C 1.457 176.445 174.900 0.145 0.000 1.180 72 G CA 1.347 46.553 45.100 0.177 0.000 0.774 72 G HN 0.522 nan 8.290 nan 0.000 0.562 73 K N 0.664 121.147 120.400 0.138 0.000 2.063 73 K HA -0.012 4.308 4.320 0.001 0.000 0.208 73 K C 2.965 179.435 176.600 -0.216 0.000 1.048 73 K CA 1.020 57.356 56.287 0.081 0.000 0.928 73 K CB -0.281 32.335 32.500 0.193 0.000 0.713 73 K HN 0.285 nan 8.250 nan 0.000 0.442 74 A N 1.573 124.172 122.820 -0.370 0.000 1.865 74 A HA -0.209 4.111 4.320 0.001 0.000 0.217 74 A C 2.169 179.499 177.584 -0.425 0.000 1.191 74 A CA 1.627 53.134 52.037 -0.883 0.000 0.623 74 A CB -0.577 18.040 19.000 -0.639 0.000 0.826 74 A HN 0.282 nan 8.150 nan 0.000 0.444 75 I N 0.119 120.664 120.570 -0.042 0.000 2.394 75 I HA -0.161 4.009 4.170 0.001 0.000 0.251 75 I C 1.359 177.647 176.117 0.285 0.000 1.136 75 I CA 1.740 63.101 61.300 0.102 0.000 1.425 75 I CB -0.454 37.484 38.000 -0.104 0.000 1.079 75 I HN 0.252 nan 8.210 nan 0.000 0.425 76 D N -0.117 120.460 120.400 0.294 0.000 2.144 76 D HA -0.191 4.449 4.640 0.001 0.000 0.199 76 D C 2.118 178.605 176.300 0.311 0.000 0.984 76 D CA 1.053 55.324 54.000 0.451 0.000 0.834 76 D CB -0.050 40.927 40.800 0.295 0.000 0.955 76 D HN 0.353 nan 8.370 nan 0.000 0.465 77 Q N -1.024 118.818 119.800 0.070 0.000 2.331 77 Q HA 0.044 4.384 4.340 0.001 0.000 0.203 77 Q C 1.597 177.620 176.000 0.039 0.000 0.944 77 Q CA 1.107 56.921 55.803 0.019 0.000 0.892 77 Q CB 0.310 28.987 28.738 -0.101 0.000 0.983 77 Q HN 0.380 nan 8.270 nan 0.000 0.482 78 T N -4.371 110.206 114.554 0.038 0.000 3.040 78 T HA 0.352 4.702 4.350 0.001 0.000 0.266 78 T C 0.805 175.566 174.700 0.101 0.000 1.005 78 T CA -0.004 62.140 62.100 0.073 0.000 0.906 78 T CB 0.336 69.242 68.868 0.064 0.000 1.082 78 T HN 0.118 nan 8.240 nan 0.000 0.531 79 G N 1.937 110.849 108.800 0.188 0.000 2.442 79 G HA2 0.508 4.468 3.960 0.001 0.000 0.249 79 G HA3 0.508 4.468 3.960 0.001 0.000 0.249 79 G C 0.706 175.599 174.900 -0.012 0.000 1.263 79 G CA -0.659 44.414 45.100 -0.046 0.000 0.846 79 G HN 0.687 nan 8.290 nan 0.000 0.555 80 I N -1.971 118.496 120.570 -0.171 0.000 4.082 80 I HA 0.435 4.606 4.170 0.001 0.000 0.337 80 I C 0.188 176.258 176.117 -0.079 0.000 1.352 80 I CA -0.188 61.081 61.300 -0.051 0.000 1.097 80 I CB 0.389 38.370 38.000 -0.032 0.000 1.048 80 I HN 0.395 nan 8.210 nan 0.000 0.393 81 Q N 1.554 121.179 119.800 -0.291 0.000 2.378 81 Q HA 0.456 4.797 4.340 0.001 0.000 0.262 81 Q C -2.255 173.510 176.000 -0.392 0.000 0.978 81 Q CA -0.448 55.255 55.803 -0.167 0.000 0.918 81 Q CB 2.412 31.076 28.738 -0.125 0.000 1.415 81 Q HN 0.237 nan 8.270 nan 0.000 0.409 82 F N 2.732 122.738 119.950 0.093 0.000 2.556 82 F HA 0.602 5.129 4.527 0.001 0.000 0.314 82 F C -0.159 175.694 175.800 0.089 0.000 1.106 82 F CA -0.496 57.590 58.000 0.142 0.000 0.911 82 F CB 1.914 41.058 39.000 0.241 0.000 1.190 82 F HN 0.468 nan 8.300 nan 0.000 0.448 83 K N 1.011 121.532 120.400 0.202 0.000 2.578 83 K HA 0.809 5.130 4.320 0.001 0.000 0.287 83 K C -1.934 174.690 176.600 0.040 0.000 1.010 83 K CA -1.119 55.241 56.287 0.122 0.000 0.889 83 K CB 2.268 34.815 32.500 0.079 0.000 1.514 83 K HN 0.511 nan 8.250 nan 0.000 0.424 84 M N 2.001 121.625 119.600 0.041 0.000 2.336 84 M HA 0.431 4.911 4.480 0.001 0.000 0.342 84 M C -1.433 174.864 176.300 -0.005 0.000 1.128 84 M CA -0.902 54.393 55.300 -0.009 0.000 1.016 84 M CB 1.377 34.007 32.600 0.050 0.000 1.665 84 M HN 0.620 nan 8.290 nan 0.000 0.445 85 L N 3.967 125.168 121.223 -0.037 0.000 2.343 85 L HA 0.446 4.786 4.340 0.001 0.000 0.275 85 L C 0.195 177.048 176.870 -0.029 0.000 1.056 85 L CA -0.787 54.031 54.840 -0.038 0.000 0.804 85 L CB 0.993 43.014 42.059 -0.064 0.000 1.203 85 L HN 0.855 nan 8.230 nan 0.000 0.440 86 N N -0.103 118.584 118.700 -0.020 0.000 2.756 86 N HA -0.156 4.584 4.740 0.001 0.000 0.248 86 N C 0.705 176.217 175.510 0.003 0.000 1.062 86 N CA 1.055 54.097 53.050 -0.013 0.000 0.696 86 N CB -0.876 37.596 38.487 -0.025 0.000 0.946 86 N HN 0.887 nan 8.380 nan 0.000 0.548 87 T N -4.289 110.274 114.554 0.015 0.000 3.194 87 T HA 0.101 4.452 4.350 0.001 0.000 0.251 87 T C 1.292 176.008 174.700 0.026 0.000 1.132 87 T CA 0.461 62.580 62.100 0.032 0.000 1.028 87 T CB 0.200 69.095 68.868 0.045 0.000 0.976 87 T HN 0.220 nan 8.240 nan 0.000 0.535 88 R N 0.254 120.764 120.500 0.016 0.000 2.577 88 R HA 0.376 4.717 4.340 0.001 0.000 0.344 88 R C 0.627 176.933 176.300 0.010 0.000 1.037 88 R CA 0.035 56.142 56.100 0.012 0.000 1.102 88 R CB 0.368 30.673 30.300 0.009 0.000 1.313 88 R HN 0.233 nan 8.270 nan 0.000 0.561 89 K N -0.181 120.227 120.400 0.014 0.000 2.826 89 K HA 0.311 4.631 4.320 0.001 0.000 0.206 89 K C -0.730 175.891 176.600 0.035 0.000 1.116 89 K CA 0.205 56.501 56.287 0.014 0.000 1.045 89 K CB 1.716 34.218 32.500 0.004 0.000 0.758 89 K HN 0.264 nan 8.250 nan 0.000 0.465 90 G N 1.885 110.718 108.800 0.055 0.000 2.999 90 G HA2 -0.237 3.724 3.960 0.001 0.000 0.686 90 G HA3 -0.237 3.724 3.960 0.001 0.000 0.686 90 G C 0.121 175.097 174.900 0.127 0.000 1.057 90 G CA -0.715 44.461 45.100 0.127 0.000 0.784 90 G HN 0.263 nan 8.290 nan 0.000 0.575 91 K N 1.079 121.578 120.400 0.165 0.000 2.362 91 K HA -0.103 4.218 4.320 0.001 0.000 0.202 91 K C 2.789 179.373 176.600 -0.026 0.000 1.045 91 K CA 1.740 58.088 56.287 0.101 0.000 0.936 91 K CB -0.071 32.523 32.500 0.157 0.000 0.747 91 K HN 0.822 nan 8.250 nan 0.000 0.467 92 A N 1.068 123.794 122.820 -0.157 0.000 2.014 92 A HA -0.077 4.244 4.320 0.001 0.000 0.218 92 A C 2.095 179.557 177.584 -0.204 0.000 1.163 92 A CA 1.325 53.121 52.037 -0.400 0.000 0.652 92 A CB -0.217 18.193 19.000 -0.984 0.000 0.808 92 A HN 0.192 nan 8.150 nan 0.000 0.449 93 V N -2.752 117.095 119.914 -0.111 0.000 3.542 93 V HA 0.175 4.295 4.120 0.001 0.000 0.296 93 V C 0.501 176.558 176.094 -0.061 0.000 1.364 93 V CA -0.252 62.005 62.300 -0.071 0.000 1.118 93 V CB -1.019 30.779 31.823 -0.042 0.000 0.972 93 V HN 0.479 nan 8.190 nan 0.000 0.430 94 Q N 1.047 120.809 119.800 -0.063 0.000 2.354 94 Q HA 0.601 4.942 4.340 0.001 0.000 0.244 94 Q C -0.219 175.717 176.000 -0.106 0.000 0.969 94 Q CA 0.193 55.958 55.803 -0.063 0.000 0.885 94 Q CB 1.434 30.152 28.738 -0.032 0.000 1.241 94 Q HN 0.513 nan 8.270 nan 0.000 0.461 95 S N 1.628 117.259 115.700 -0.115 0.000 2.572 95 S HA 0.485 4.955 4.470 0.001 0.000 0.274 95 S C -2.707 171.799 174.600 -0.156 0.000 1.150 95 S CA -1.552 56.559 58.200 -0.149 0.000 0.944 95 S CB 1.201 64.325 63.200 -0.126 0.000 1.071 95 S HN 0.267 nan 8.310 nan 0.000 0.479 96 P HA 0.351 nan 4.420 nan 0.000 0.269 96 P C -1.061 176.243 177.300 0.008 0.000 1.209 96 P CA -0.241 62.658 63.100 -0.335 0.000 0.776 96 P CB 0.374 31.503 31.700 -0.953 0.000 0.876 97 R N 1.576 122.151 120.500 0.126 0.000 2.548 97 R HA 0.742 5.083 4.340 0.001 0.000 0.280 97 R C -1.923 174.507 176.300 0.215 0.000 1.061 97 R CA -0.696 55.541 56.100 0.228 0.000 0.915 97 R CB 1.491 31.804 30.300 0.021 0.000 1.210 97 R HN 0.546 nan 8.270 nan 0.000 0.442 98 A N 3.204 126.103 122.820 0.130 0.000 2.454 98 A HA 0.526 4.846 4.320 0.001 0.000 0.302 98 A C -1.349 176.072 177.584 -0.272 0.000 1.079 98 A CA -0.790 51.143 52.037 -0.173 0.000 0.731 98 A CB 2.170 20.979 19.000 -0.318 0.000 1.299 98 A HN 0.567 nan 8.150 nan 0.000 0.413 99 Q N 0.448 120.048 119.800 -0.335 0.000 2.257 99 Q HA 0.614 4.955 4.340 0.001 0.000 0.255 99 Q C -0.238 175.600 176.000 -0.270 0.000 0.920 99 Q CA -0.165 55.492 55.803 -0.242 0.000 0.927 99 Q CB 1.858 30.492 28.738 -0.173 0.000 1.229 99 Q HN 0.877 nan 8.270 nan 0.000 0.433 100 A N 2.157 124.852 122.820 -0.208 0.000 2.340 100 A HA 0.297 4.617 4.320 0.001 0.000 0.331 100 A C -0.436 177.102 177.584 -0.077 0.000 1.140 100 A CA -0.651 51.293 52.037 -0.155 0.000 0.801 100 A CB 0.840 19.717 19.000 -0.206 0.000 1.234 100 A HN 0.650 nan 8.150 nan 0.000 0.469 101 D N 1.849 122.242 120.400 -0.011 0.000 2.402 101 D HA 0.110 4.750 4.640 0.001 0.000 0.235 101 D C 0.869 177.201 176.300 0.053 0.000 1.226 101 D CA 0.013 54.026 54.000 0.023 0.000 0.918 101 D CB 0.510 41.335 40.800 0.042 0.000 1.043 101 D HN 0.544 nan 8.370 nan 0.000 0.506 102 K N 2.603 123.015 120.400 0.021 0.000 2.077 102 K HA -0.225 4.095 4.320 0.001 0.000 0.213 102 K C 1.887 178.543 176.600 0.094 0.000 1.051 102 K CA 1.186 57.491 56.287 0.030 0.000 0.929 102 K CB 0.166 32.674 32.500 0.014 0.000 0.715 102 K HN 0.324 nan 8.250 nan 0.000 0.451 103 K N 0.822 121.269 120.400 0.078 0.000 2.002 103 K HA -0.140 4.180 4.320 0.001 0.000 0.209 103 K C 2.097 178.754 176.600 0.094 0.000 1.048 103 K CA 1.252 57.586 56.287 0.078 0.000 0.930 103 K CB 0.033 32.569 32.500 0.059 0.000 0.714 103 K HN 0.097 nan 8.250 nan 0.000 0.438 104 R N -0.385 120.173 120.500 0.096 0.000 2.105 104 R HA -0.183 4.157 4.340 0.001 0.000 0.239 104 R C 2.314 178.693 176.300 0.133 0.000 1.135 104 R CA 1.283 57.444 56.100 0.101 0.000 0.967 104 R CB -0.946 29.407 30.300 0.088 0.000 0.861 104 R HN 0.396 nan 8.270 nan 0.000 0.442 105 Y N 1.834 122.151 120.300 0.027 0.000 2.145 105 Y HA -0.208 4.343 4.550 0.001 0.000 0.286 105 Y C 2.797 178.735 175.900 0.064 0.000 1.145 105 Y CA 1.625 59.738 58.100 0.023 0.000 1.148 105 Y CB -0.116 38.318 38.460 -0.044 0.000 0.981 105 Y HN -0.094 nan 8.280 nan 0.000 0.507 106 R N 0.529 121.166 120.500 0.229 0.000 2.083 106 R HA -0.205 4.135 4.340 0.001 0.000 0.237 106 R C 2.093 178.415 176.300 0.036 0.000 1.137 106 R CA 2.205 58.381 56.100 0.126 0.000 0.951 106 R CB -0.305 30.055 30.300 0.100 0.000 0.851 106 R HN 0.513 nan 8.270 nan 0.000 0.434 107 E N -0.821 119.406 120.200 0.044 0.000 2.085 107 E HA -0.254 4.097 4.350 0.001 0.000 0.194 107 E C 1.788 178.378 176.600 -0.018 0.000 0.994 107 E CA 1.536 57.943 56.400 0.011 0.000 0.801 107 E CB -0.296 29.420 29.700 0.027 0.000 0.743 107 E HN 0.406 nan 8.360 nan 0.000 0.453 108 Y N 0.983 121.215 120.300 -0.113 0.000 2.097 108 Y HA -0.288 4.262 4.550 0.001 0.000 0.282 108 Y C 2.226 178.021 175.900 -0.175 0.000 1.152 108 Y CA 1.623 59.634 58.100 -0.148 0.000 1.136 108 Y CB -0.011 38.324 38.460 -0.208 0.000 0.975 108 Y HN -0.019 nan 8.280 nan 0.000 0.498 109 M N 0.158 119.717 119.600 -0.068 0.000 2.159 109 M HA -0.163 4.317 4.480 0.001 0.000 0.263 109 M C 2.154 178.360 176.300 -0.158 0.000 1.063 109 M CA 1.727 56.953 55.300 -0.123 0.000 1.110 109 M CB -1.048 31.488 32.600 -0.107 0.000 1.374 109 M HN 0.199 nan 8.290 nan 0.000 0.411 110 K N 0.756 121.080 120.400 -0.127 0.000 2.057 110 K HA -0.133 4.188 4.320 0.001 0.000 0.206 110 K C 1.988 178.498 176.600 -0.151 0.000 1.050 110 K CA 1.559 57.775 56.287 -0.119 0.000 0.935 110 K CB -0.264 32.187 32.500 -0.082 0.000 0.715 110 K HN 0.206 nan 8.250 nan 0.000 0.439 111 K N -0.155 120.134 120.400 -0.185 0.000 2.026 111 K HA -0.101 4.219 4.320 0.001 0.000 0.208 111 K C 1.830 178.285 176.600 -0.242 0.000 1.048 111 K CA 1.548 57.713 56.287 -0.203 0.000 0.929 111 K CB -0.092 32.275 32.500 -0.223 0.000 0.713 111 K HN 0.027 nan 8.250 nan 0.000 0.439 112 V N 0.822 120.533 119.914 -0.338 0.000 2.295 112 V HA -0.338 3.782 4.120 0.001 0.000 0.246 112 V C 2.496 178.473 176.094 -0.194 0.000 1.049 112 V CA 1.798 63.920 62.300 -0.297 0.000 1.024 112 V CB -0.465 31.147 31.823 -0.351 0.000 0.648 112 V HN 0.524 nan 8.190 nan 0.000 0.447 113 C N -0.280 118.915 119.300 -0.174 0.000 2.429 113 C HA -0.134 4.326 4.460 0.001 0.000 0.277 113 C C 2.666 177.566 174.990 -0.149 0.000 1.262 113 C CA 0.871 59.802 59.018 -0.145 0.000 1.733 113 C CB -1.014 26.647 27.740 -0.132 0.000 2.010 113 C HN 0.611 nan 8.230 nan 0.000 0.483 114 E N 0.634 120.745 120.200 -0.147 0.000 2.150 114 E HA -0.114 4.237 4.350 0.001 0.000 0.193 114 E C 1.249 177.762 176.600 -0.146 0.000 0.985 114 E CA 0.756 57.072 56.400 -0.140 0.000 0.814 114 E CB -0.162 29.466 29.700 -0.120 0.000 0.752 114 E HN 0.669 nan 8.360 nan 0.000 0.466 115 N N 1.002 119.616 118.700 -0.145 0.000 2.280 115 N HA -0.041 4.700 4.740 0.001 0.000 0.192 115 N C 0.144 175.572 175.510 -0.136 0.000 1.109 115 N CA 0.102 53.071 53.050 -0.135 0.000 0.855 115 N CB 0.479 38.893 38.487 -0.122 0.000 0.974 115 N HN 0.064 nan 8.380 nan 0.000 0.482 116 Q N 2.377 122.090 119.800 -0.145 0.000 2.293 116 Q HA 0.040 4.380 4.340 0.001 0.000 0.263 116 Q C -0.143 175.767 176.000 -0.149 0.000 1.002 116 Q CA -0.006 55.720 55.803 -0.130 0.000 0.910 116 Q CB 0.381 29.048 28.738 -0.118 0.000 1.185 116 Q HN 0.177 nan 8.270 nan 0.000 0.401 117 E N 4.145 124.272 120.200 -0.120 0.000 2.442 117 E HA -0.131 4.219 4.350 0.001 0.000 0.262 117 E C -0.264 176.272 176.600 -0.107 0.000 1.004 117 E CA 0.362 56.689 56.400 -0.121 0.000 0.928 117 E CB 0.264 29.920 29.700 -0.074 0.000 0.937 117 E HN 0.849 nan 8.360 nan 0.000 0.446 118 N N 0.882 119.502 118.700 -0.133 0.000 2.965 118 N HA -0.226 4.514 4.740 0.001 0.000 0.232 118 N C -0.702 174.788 175.510 -0.034 0.000 0.913 118 N CA 0.908 53.947 53.050 -0.018 0.000 0.981 118 N CB -1.022 37.503 38.487 0.063 0.000 1.077 118 N HN 0.400 nan 8.380 nan 0.000 0.589 119 L N 1.447 122.544 121.223 -0.210 0.000 2.282 119 L HA 0.499 4.839 4.340 0.001 0.000 0.288 119 L C -0.958 175.707 176.870 -0.341 0.000 1.033 119 L CA -0.761 53.982 54.840 -0.162 0.000 0.807 119 L CB 0.603 42.579 42.059 -0.138 0.000 1.209 119 L HN 0.032 nan 8.230 nan 0.000 0.423 120 Y N 5.165 125.408 120.300 -0.096 0.000 2.376 120 Y HA 0.570 5.120 4.550 0.001 0.000 0.340 120 Y C -0.132 175.597 175.900 -0.285 0.000 0.965 120 Y CA -0.690 57.330 58.100 -0.133 0.000 1.078 120 Y CB 1.622 40.068 38.460 -0.024 0.000 1.193 120 Y HN 0.409 nan 8.280 nan 0.000 0.452 121 I N 4.618 125.113 120.570 -0.124 0.000 2.359 121 I HA 0.350 4.520 4.170 0.001 0.000 0.294 121 I C -0.546 175.387 176.117 -0.306 0.000 0.987 121 I CA -0.839 60.321 61.300 -0.234 0.000 1.225 121 I CB 0.946 38.843 38.000 -0.171 0.000 1.366 121 I HN 0.370 nan 8.210 nan 0.000 0.466 122 K N 6.441 126.531 120.400 -0.516 0.000 2.535 122 K HA 0.260 4.580 4.320 0.001 0.000 0.253 122 K C -0.833 175.559 176.600 -0.347 0.000 0.953 122 K CA -0.548 55.395 56.287 -0.574 0.000 0.863 122 K CB 2.017 33.742 32.500 -1.292 0.000 1.111 122 K HN 0.558 nan 8.250 nan 0.000 0.431 123 Q N 2.877 122.580 119.800 -0.162 0.000 2.389 123 Q HA 0.135 4.475 4.340 0.001 0.000 0.244 123 Q C -1.096 174.912 176.000 0.014 0.000 1.056 123 Q CA 0.370 56.134 55.803 -0.065 0.000 0.908 123 Q CB 0.538 29.248 28.738 -0.047 0.000 1.273 123 Q HN 0.583 nan 8.270 nan 0.000 0.471 124 E N 2.667 122.923 120.200 0.092 0.000 2.401 124 E HA 0.053 4.403 4.350 0.001 0.000 0.283 124 E C -1.875 174.817 176.600 0.153 0.000 1.053 124 E CA -0.455 56.041 56.400 0.161 0.000 0.842 124 E CB 1.420 31.288 29.700 0.280 0.000 1.222 124 E HN 0.599 nan 8.360 nan 0.000 0.429 125 E N 2.978 123.220 120.200 0.071 0.000 2.152 125 E HA 0.253 4.604 4.350 0.001 0.000 0.285 125 E C -0.895 175.668 176.600 -0.061 0.000 1.043 125 E CA -0.494 55.908 56.400 0.004 0.000 0.839 125 E CB 1.098 30.805 29.700 0.012 0.000 1.069 125 E HN 0.205 nan 8.360 nan 0.000 0.399 126 V N 5.895 125.705 119.914 -0.172 0.000 2.470 126 V HA -0.009 4.111 4.120 0.001 0.000 0.276 126 V C 1.111 177.103 176.094 -0.169 0.000 1.040 126 V CA 0.098 62.231 62.300 -0.278 0.000 1.008 126 V CB 1.054 32.603 31.823 -0.457 0.000 0.990 126 V HN 0.716 nan 8.190 nan 0.000 0.477 127 V N 0.291 120.129 119.914 -0.127 0.000 3.528 127 V HA 0.515 4.635 4.120 0.001 0.000 0.294 127 V C 0.102 176.150 176.094 -0.077 0.000 1.404 127 V CA 0.254 62.512 62.300 -0.070 0.000 1.065 127 V CB 0.542 32.351 31.823 -0.024 0.000 0.904 127 V HN 0.784 nan 8.190 nan 0.000 0.435 128 D N -0.560 119.748 120.400 -0.154 0.000 2.706 128 D HA 0.500 5.140 4.640 0.001 0.000 0.225 128 D C -1.462 174.628 176.300 -0.351 0.000 1.241 128 D CA -0.323 53.564 54.000 -0.189 0.000 0.784 128 D CB 2.172 42.943 40.800 -0.050 0.000 1.521 128 D HN 0.171 nan 8.370 nan 0.000 0.461 129 I N 2.655 122.835 120.570 -0.650 0.000 2.378 129 I HA 0.370 4.540 4.170 0.001 0.000 0.291 129 I C -0.113 175.786 176.117 -0.364 0.000 0.992 129 I CA -0.982 59.903 61.300 -0.692 0.000 1.154 129 I CB 1.556 38.793 38.000 -1.271 0.000 1.315 129 I HN 0.275 nan 8.210 nan 0.000 0.448 130 I N 7.073 127.550 120.570 -0.156 0.000 2.352 130 I HA 0.288 4.459 4.170 0.001 0.000 0.290 130 I C 0.082 176.215 176.117 0.027 0.000 1.036 130 I CA -0.396 60.903 61.300 -0.002 0.000 1.336 130 I CB 1.014 39.033 38.000 0.033 0.000 1.407 130 I HN 0.159 nan 8.210 nan 0.000 0.497 131 V N 6.623 126.613 119.914 0.126 0.000 2.604 131 V HA 0.471 4.591 4.120 0.001 0.000 0.305 131 V C -0.103 176.092 176.094 0.168 0.000 1.043 131 V CA -0.847 61.536 62.300 0.139 0.000 0.888 131 V CB 2.335 34.257 31.823 0.165 0.000 0.995 131 V HN 0.660 nan 8.190 nan 0.000 0.429 132 K N 3.907 124.380 120.400 0.122 0.000 2.604 132 K HA 0.484 4.804 4.320 0.001 0.000 0.247 132 K C -0.051 176.608 176.600 0.099 0.000 0.956 132 K CA -0.201 56.151 56.287 0.108 0.000 0.896 132 K CB 0.240 32.788 32.500 0.080 0.000 1.131 132 K HN 0.571 nan 8.250 nan 0.000 0.440 133 N N 3.699 122.465 118.700 0.110 0.000 2.746 133 N HA -0.242 4.499 4.740 0.001 0.000 0.250 133 N C -1.165 174.405 175.510 0.100 0.000 1.055 133 N CA 1.208 54.314 53.050 0.093 0.000 0.699 133 N CB -1.558 36.969 38.487 0.067 0.000 0.919 133 N HN 1.010 nan 8.380 nan 0.000 0.548 134 N N -1.540 117.245 118.700 0.141 0.000 2.721 134 N HA -0.291 4.449 4.740 0.001 0.000 0.249 134 N C -0.492 175.063 175.510 0.075 0.000 1.072 134 N CA 1.098 54.222 53.050 0.122 0.000 0.710 134 N CB -0.366 38.184 38.487 0.104 0.000 0.993 134 N HN 0.643 nan 8.380 nan 0.000 0.547 135 Q N 0.340 120.183 119.800 0.072 0.000 2.285 135 Q HA 0.488 4.829 4.340 0.001 0.000 0.269 135 Q C -1.037 174.991 176.000 0.048 0.000 1.030 135 Q CA -0.679 55.157 55.803 0.056 0.000 0.788 135 Q CB 1.762 30.535 28.738 0.059 0.000 1.266 135 Q HN 0.083 nan 8.270 nan 0.000 0.438 136 V N 4.715 124.649 119.914 0.034 0.000 2.599 136 V HA 0.070 4.190 4.120 0.001 0.000 0.300 136 V C 0.517 176.634 176.094 0.038 0.000 1.034 136 V CA 0.657 62.968 62.300 0.018 0.000 1.115 136 V CB 1.106 32.942 31.823 0.022 0.000 0.934 136 V HN 0.807 nan 8.190 nan 0.000 0.485 137 V N 3.439 123.373 119.914 0.033 0.000 3.426 137 V HA 0.625 4.746 4.120 0.001 0.000 0.279 137 V C 0.619 176.746 176.094 0.055 0.000 1.544 137 V CA 1.052 63.382 62.300 0.050 0.000 1.017 137 V CB 0.623 32.480 31.823 0.056 0.000 0.821 137 V HN 1.022 nan 8.190 nan 0.000 0.432 138 G N -0.968 107.852 108.800 0.033 0.000 2.489 138 G HA2 0.543 4.503 3.960 0.001 0.000 0.305 138 G HA3 0.543 4.503 3.960 0.001 0.000 0.305 138 G C -2.190 172.702 174.900 -0.014 0.000 1.311 138 G CA 0.217 45.347 45.100 0.049 0.000 0.813 138 G HN 0.286 nan 8.290 nan 0.000 0.480 139 V N -0.282 119.641 119.914 0.014 0.000 2.969 139 V HA 0.773 4.894 4.120 0.001 0.000 0.304 139 V C -1.015 175.074 176.094 -0.010 0.000 1.192 139 V CA -0.828 61.419 62.300 -0.089 0.000 0.962 139 V CB 2.275 33.978 31.823 -0.201 0.000 1.045 139 V HN 0.848 nan 8.190 nan 0.000 0.428 140 R N 1.894 122.350 120.500 -0.074 0.000 2.670 140 R HA 0.750 5.091 4.340 0.001 0.000 0.289 140 R C -0.496 175.774 176.300 -0.050 0.000 0.965 140 R CA -0.443 55.651 56.100 -0.010 0.000 0.899 140 R CB 2.281 32.573 30.300 -0.013 0.000 1.173 140 R HN 0.877 nan 8.270 nan 0.000 0.456 141 T N -1.758 112.810 114.554 0.024 0.000 2.938 141 T HA 0.131 4.482 4.350 0.001 0.000 0.285 141 T C 0.945 175.661 174.700 0.026 0.000 1.028 141 T CA -0.894 61.216 62.100 0.017 0.000 1.005 141 T CB 1.021 69.959 68.868 0.117 0.000 1.157 141 T HN 0.658 nan 8.240 nan 0.000 0.550 142 N N 0.403 119.120 118.700 0.028 0.000 2.571 142 N HA -0.012 4.728 4.740 0.001 0.000 0.189 142 N C 1.101 176.633 175.510 0.037 0.000 1.154 142 N CA 0.390 53.456 53.050 0.027 0.000 0.907 142 N CB -0.629 37.874 38.487 0.026 0.000 0.977 142 N HN 0.682 nan 8.380 nan 0.000 0.449 143 L N -0.613 120.643 121.223 0.055 0.000 2.653 143 L HA 0.318 4.658 4.340 0.001 0.000 0.231 143 L C 1.026 177.923 176.870 0.046 0.000 1.153 143 L CA 0.138 55.011 54.840 0.055 0.000 0.933 143 L CB -0.360 41.744 42.059 0.075 0.000 1.175 143 L HN 0.287 nan 8.230 nan 0.000 0.473 144 G N 0.462 109.283 108.800 0.035 0.000 2.147 144 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 144 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 144 G C -0.042 174.885 174.900 0.045 0.000 1.005 144 G CA 0.178 45.290 45.100 0.019 0.000 0.713 144 G HN 0.158 nan 8.290 nan 0.000 0.515 145 V N -0.338 119.613 119.914 0.061 0.000 2.919 145 V HA 0.785 4.906 4.120 0.001 0.000 0.316 145 V C 0.178 176.305 176.094 0.055 0.000 1.077 145 V CA -0.600 61.733 62.300 0.054 0.000 0.977 145 V CB 2.078 33.879 31.823 -0.037 0.000 1.039 145 V HN 0.416 nan 8.190 nan 0.000 0.441 146 E N 1.405 121.616 120.200 0.019 0.000 2.266 146 E HA 0.543 4.894 4.350 0.001 0.000 0.268 146 E C -2.133 174.385 176.600 -0.137 0.000 0.879 146 E CA -0.530 55.897 56.400 0.044 0.000 0.762 146 E CB 1.957 31.793 29.700 0.227 0.000 1.199 146 E HN 0.594 nan 8.360 nan 0.000 0.422 147 Y N 1.750 122.123 120.300 0.122 0.000 2.409 147 Y HA 0.350 4.900 4.550 0.001 0.000 0.343 147 Y C 0.059 176.047 175.900 0.146 0.000 0.973 147 Y CA -0.926 57.284 58.100 0.183 0.000 1.064 147 Y CB 1.726 40.385 38.460 0.332 0.000 1.207 147 Y HN 0.252 nan 8.280 nan 0.000 0.452 148 K N 1.570 122.130 120.400 0.266 0.000 2.218 148 K HA 0.553 4.873 4.320 0.001 0.000 0.276 148 K C -0.214 176.525 176.600 0.231 0.000 1.022 148 K CA -0.266 56.127 56.287 0.177 0.000 0.946 148 K CB 1.353 33.910 32.500 0.094 0.000 1.000 148 K HN 0.699 nan 8.250 nan 0.000 0.468 149 T N 0.502 115.157 114.554 0.169 0.000 2.802 149 T HA 0.237 4.588 4.350 0.001 0.000 0.311 149 T C -0.302 174.463 174.700 0.109 0.000 1.405 149 T CA -0.755 61.447 62.100 0.171 0.000 1.016 149 T CB 1.177 70.148 68.868 0.172 0.000 1.352 149 T HN 0.599 nan 8.240 nan 0.000 0.498 150 K N 0.662 121.120 120.400 0.098 0.000 2.348 150 K HA 0.607 4.927 4.320 0.001 0.000 0.194 150 K C 0.434 177.082 176.600 0.081 0.000 1.052 150 K CA -0.028 56.306 56.287 0.078 0.000 1.004 150 K CB 0.877 33.417 32.500 0.068 0.000 0.873 150 K HN 0.594 nan 8.250 nan 0.000 0.523 151 A N 0.815 123.684 122.820 0.081 0.000 2.606 151 A HA 0.631 4.952 4.320 0.001 0.000 0.293 151 A C -1.422 176.221 177.584 0.098 0.000 1.082 151 A CA -0.604 51.506 52.037 0.122 0.000 0.685 151 A CB 1.903 20.981 19.000 0.130 0.000 1.284 151 A HN -0.094 nan 8.150 nan 0.000 0.408 152 V N 0.805 120.809 119.914 0.149 0.000 2.709 152 V HA 0.567 4.687 4.120 0.001 0.000 0.308 152 V C -0.860 175.348 176.094 0.189 0.000 1.062 152 V CA -0.531 61.824 62.300 0.091 0.000 0.901 152 V CB 2.007 33.827 31.823 -0.005 0.000 1.003 152 V HN 0.772 nan 8.190 nan 0.000 0.425 153 V N 5.131 125.111 119.914 0.110 0.000 2.350 153 V HA 0.428 4.549 4.120 0.001 0.000 0.285 153 V C -0.240 175.907 176.094 0.089 0.000 1.014 153 V CA -0.608 61.785 62.300 0.155 0.000 0.831 153 V CB 1.794 33.653 31.823 0.059 0.000 1.000 153 V HN 0.606 nan 8.190 nan 0.000 0.433 154 V N 4.543 124.542 119.914 0.142 0.000 2.407 154 V HA 0.512 4.632 4.120 0.001 0.000 0.278 154 V C 0.708 176.769 176.094 -0.055 0.000 1.037 154 V CA -0.035 62.226 62.300 -0.065 0.000 0.900 154 V CB 1.452 33.136 31.823 -0.233 0.000 0.983 154 V HN 1.024 nan 8.190 nan 0.000 0.459 155 T N -1.340 113.139 114.554 -0.126 0.000 3.839 155 T HA 0.060 4.410 4.350 0.001 0.000 0.230 155 T C 0.967 175.606 174.700 -0.103 0.000 1.095 155 T CA 0.197 62.276 62.100 -0.034 0.000 1.470 155 T CB 0.126 69.004 68.868 0.017 0.000 0.881 155 T HN 0.720 nan 8.240 nan 0.000 0.637 156 T N -1.324 113.093 114.554 -0.228 0.000 3.077 156 T HA 0.326 4.676 4.350 0.001 0.000 0.269 156 T C 1.900 176.620 174.700 0.033 0.000 1.146 156 T CA 0.812 62.812 62.100 -0.166 0.000 1.091 156 T CB -0.862 67.856 68.868 -0.249 0.000 0.892 156 T HN 1.409 nan 8.240 nan 0.000 0.533 157 G N 1.937 110.791 108.800 0.090 0.000 2.622 157 G HA2 -0.392 3.568 3.960 0.001 0.000 0.307 157 G HA3 -0.392 3.568 3.960 0.001 0.000 0.307 157 G C 0.907 175.791 174.900 -0.027 0.000 1.226 157 G CA 1.430 46.595 45.100 0.107 0.000 0.997 157 G HN 1.192 nan 8.290 nan 0.000 0.551 158 T N -2.072 112.458 114.554 -0.041 0.000 3.206 158 T HA 0.554 4.904 4.350 0.001 0.000 0.253 158 T C 1.532 176.232 174.700 0.001 0.000 1.042 158 T CA 1.094 62.950 62.100 -0.406 0.000 0.931 158 T CB -0.058 68.589 68.868 -0.368 0.000 1.029 158 T HN 0.353 nan 8.240 nan 0.000 0.564 159 F N 0.565 120.518 119.950 0.004 0.000 2.317 159 F HA 0.419 4.946 4.527 0.001 0.000 0.290 159 F C 1.023 176.880 175.800 0.095 0.000 1.075 159 F CA -1.049 56.985 58.000 0.057 0.000 1.380 159 F CB -0.432 38.578 39.000 0.017 0.000 1.093 159 F HN 0.158 nan 8.300 nan 0.000 0.524 160 L N 2.655 124.054 121.223 0.293 0.000 2.700 160 L HA -0.040 4.300 4.340 0.001 0.000 0.272 160 L C 0.478 177.477 176.870 0.215 0.000 1.176 160 L CA 0.030 54.999 54.840 0.216 0.000 0.961 160 L CB -1.096 41.080 42.059 0.194 0.000 1.249 160 L HN 0.298 nan 8.230 nan 0.000 0.487 161 N N 2.824 121.621 118.700 0.162 0.000 2.727 161 N HA -0.176 4.564 4.740 0.001 0.000 0.249 161 N C 0.446 176.039 175.510 0.137 0.000 1.048 161 N CA 1.054 54.181 53.050 0.130 0.000 0.714 161 N CB -1.001 37.557 38.487 0.120 0.000 0.959 161 N HN 0.850 nan 8.380 nan 0.000 0.544 162 G N -0.369 108.514 108.800 0.137 0.000 2.398 162 G HA2 0.419 4.379 3.960 0.001 0.000 0.246 162 G HA3 0.419 4.379 3.960 0.001 0.000 0.246 162 G C 0.121 175.062 174.900 0.068 0.000 1.289 162 G CA -0.162 45.017 45.100 0.131 0.000 0.869 162 G HN 0.127 nan 8.290 nan 0.000 0.543 163 V N 4.053 124.022 119.914 0.092 0.000 2.483 163 V HA 0.305 4.425 4.120 0.001 0.000 0.297 163 V C 0.116 176.196 176.094 -0.024 0.000 1.027 163 V CA -0.603 61.678 62.300 -0.032 0.000 0.855 163 V CB 1.597 33.357 31.823 -0.104 0.000 0.995 163 V HN 0.657 nan 8.190 nan 0.000 0.424 164 I N 4.945 125.462 120.570 -0.089 0.000 2.428 164 I HA 0.354 4.525 4.170 0.001 0.000 0.289 164 I C -0.891 175.160 176.117 -0.110 0.000 1.019 164 I CA -0.155 61.159 61.300 0.024 0.000 1.351 164 I CB 0.749 38.712 38.000 -0.062 0.000 1.412 164 I HN 0.500 nan 8.210 nan 0.000 0.513 165 Y N 6.526 126.904 120.300 0.129 0.000 2.364 165 Y HA 0.653 5.203 4.550 0.001 0.000 0.340 165 Y C -0.116 175.831 175.900 0.078 0.000 0.975 165 Y CA -0.623 57.523 58.100 0.075 0.000 1.089 165 Y CB 1.558 40.052 38.460 0.056 0.000 1.192 165 Y HN 0.291 nan 8.280 nan 0.000 0.454 166 I N 3.311 123.976 120.570 0.159 0.000 2.590 166 I HA 0.406 4.577 4.170 0.001 0.000 0.283 166 I C 0.476 176.611 176.117 0.030 0.000 1.154 166 I CA -0.469 60.880 61.300 0.081 0.000 1.067 166 I CB 1.515 39.534 38.000 0.031 0.000 1.243 166 I HN 0.864 nan 8.210 nan 0.000 0.451 167 G N 5.860 114.663 108.800 0.004 0.000 2.622 167 G HA2 -0.326 3.634 3.960 0.001 0.000 0.307 167 G HA3 -0.326 3.634 3.960 0.001 0.000 0.307 167 G C 0.526 175.431 174.900 0.007 0.000 1.226 167 G CA 0.752 45.829 45.100 -0.037 0.000 0.997 167 G HN 0.785 nan 8.290 nan 0.000 0.551 168 D N 1.004 121.407 120.400 0.005 0.000 2.349 168 D HA 0.107 4.748 4.640 0.001 0.000 0.214 168 D C 0.454 176.769 176.300 0.026 0.000 1.063 168 D CA 0.279 54.301 54.000 0.037 0.000 0.847 168 D CB 0.149 40.971 40.800 0.037 0.000 0.933 168 D HN 0.340 nan 8.370 nan 0.000 0.513 169 K N 0.975 121.376 120.400 0.002 0.000 2.298 169 K HA 0.372 4.693 4.320 0.001 0.000 0.280 169 K C 0.111 176.659 176.600 -0.086 0.000 1.032 169 K CA -0.054 56.212 56.287 -0.034 0.000 0.958 169 K CB 1.646 34.121 32.500 -0.042 0.000 0.978 169 K HN 0.127 nan 8.250 nan 0.000 0.472 170 M N 4.048 123.563 119.600 -0.141 0.000 2.197 170 M HA 0.433 4.913 4.480 0.001 0.000 0.301 170 M C -0.640 175.540 176.300 -0.200 0.000 0.987 170 M CA -0.390 54.737 55.300 -0.288 0.000 0.921 170 M CB 1.218 33.633 32.600 -0.310 0.000 1.569 170 M HN 0.345 nan 8.290 nan 0.000 0.431 171 I N 4.462 124.909 120.570 -0.205 0.000 2.418 171 I HA 0.457 4.628 4.170 0.001 0.000 0.287 171 I C -2.368 173.675 176.117 -0.124 0.000 1.008 171 I CA -2.162 59.056 61.300 -0.137 0.000 1.104 171 I CB 1.907 39.833 38.000 -0.123 0.000 1.264 171 I HN 0.315 nan 8.210 nan 0.000 0.438 172 P HA 0.278 nan 4.420 nan 0.000 0.268 172 P C -0.111 177.153 177.300 -0.060 0.000 1.204 172 P CA 0.099 63.164 63.100 -0.058 0.000 0.768 172 P CB 0.740 32.421 31.700 -0.032 0.000 0.842 173 G N 1.096 109.862 108.800 -0.057 0.000 2.376 173 G HA2 0.365 4.325 3.960 0.001 0.000 0.302 173 G HA3 0.365 4.325 3.960 0.001 0.000 0.302 173 G C 0.467 175.262 174.900 -0.175 0.000 1.586 173 G CA -0.153 44.889 45.100 -0.096 0.000 0.907 173 G HN 0.498 nan 8.290 nan 0.000 0.655 174 G N -0.642 107.918 108.800 -0.400 0.000 2.603 174 G HA2 0.406 4.366 3.960 0.001 0.000 0.214 174 G HA3 0.406 4.366 3.960 0.001 0.000 0.214 174 G C 0.719 175.114 174.900 -0.842 0.000 1.140 174 G CA 0.529 45.052 45.100 -0.961 0.000 0.800 174 G HN 0.651 nan 8.290 nan 0.000 0.533 175 R N -1.472 118.733 120.500 -0.492 0.000 2.692 175 R HA 0.275 4.616 4.340 0.001 0.000 0.269 175 R C -1.744 174.458 176.300 -0.164 0.000 1.030 175 R CA -1.036 54.965 56.100 -0.166 0.000 0.882 175 R CB 1.340 31.590 30.300 -0.084 0.000 1.250 175 R HN 0.074 nan 8.270 nan 0.000 0.465 176 L N 1.796 122.855 121.223 -0.274 0.000 2.628 176 L HA 0.124 4.464 4.340 0.001 0.000 0.274 176 L C 1.150 177.909 176.870 -0.184 0.000 1.209 176 L CA 2.341 56.908 54.840 -0.456 0.000 0.930 176 L CB 0.265 41.843 42.059 -0.801 0.000 1.183 176 L HN 0.969 nan 8.230 nan 0.000 0.492 177 G N 2.754 111.467 108.800 -0.146 0.000 2.179 177 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 177 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 177 G C 0.232 175.116 174.900 -0.026 0.000 0.977 177 G CA 0.366 45.426 45.100 -0.067 0.000 0.641 177 G HN 0.604 nan 8.290 nan 0.000 0.533 178 E N 0.638 120.817 120.200 -0.036 0.000 2.312 178 E HA 0.505 4.855 4.350 0.001 0.000 0.267 178 E C -2.441 174.165 176.600 0.010 0.000 0.894 178 E CA -2.013 54.402 56.400 0.025 0.000 0.773 178 E CB 2.764 32.519 29.700 0.091 0.000 1.241 178 E HN 0.170 nan 8.360 nan 0.000 0.432 179 P HA 0.135 nan 4.420 nan 0.000 0.275 179 P C -0.947 176.433 177.300 0.134 0.000 1.266 179 P CA -0.273 62.879 63.100 0.085 0.000 0.793 179 P CB 1.043 32.805 31.700 0.103 0.000 1.074 180 R N -0.827 119.743 120.500 0.117 0.000 2.919 180 R HA 0.703 5.043 4.340 0.001 0.000 0.260 180 R C -0.457 175.955 176.300 0.186 0.000 1.067 180 R CA -0.805 55.395 56.100 0.167 0.000 1.003 180 R CB 0.921 31.260 30.300 0.066 0.000 1.192 180 R HN 0.497 nan 8.270 nan 0.000 0.488 181 S N -0.729 115.094 115.700 0.205 0.000 2.651 181 S HA 0.391 4.861 4.470 0.001 0.000 0.291 181 S C -0.133 174.530 174.600 0.105 0.000 1.141 181 S CA -0.803 57.473 58.200 0.127 0.000 1.027 181 S CB 2.113 65.371 63.200 0.096 0.000 1.043 181 S HN 0.858 nan 8.310 nan 0.000 0.530 182 E N 0.779 121.025 120.200 0.077 0.000 3.454 182 E HA 0.185 4.536 4.350 0.001 0.000 0.208 182 E C 1.992 178.638 176.600 0.078 0.000 1.153 182 E CA 0.242 56.689 56.400 0.079 0.000 1.553 182 E CB -0.836 28.903 29.700 0.065 0.000 1.423 182 E HN 0.702 nan 8.360 nan 0.000 0.662 183 G N 2.466 111.302 108.800 0.059 0.000 2.503 183 G HA2 -0.295 3.666 3.960 0.001 0.000 0.221 183 G HA3 -0.295 3.666 3.960 0.001 0.000 0.221 183 G C 1.533 176.481 174.900 0.079 0.000 1.131 183 G CA 1.084 46.219 45.100 0.058 0.000 0.756 183 G HN 0.096 nan 8.290 nan 0.000 0.572 184 L N 2.038 123.301 121.223 0.066 0.000 2.189 184 L HA -0.104 4.236 4.340 0.001 0.000 0.214 184 L C 3.074 180.090 176.870 0.244 0.000 1.097 184 L CA 2.259 57.155 54.840 0.092 0.000 0.764 184 L CB -0.548 41.526 42.059 0.025 0.000 0.900 184 L HN 0.395 nan 8.230 nan 0.000 0.436 185 S N -2.041 113.800 115.700 0.234 0.000 2.423 185 S HA -0.158 4.312 4.470 0.001 0.000 0.231 185 S C 1.618 176.370 174.600 0.253 0.000 1.014 185 S CA 0.994 59.370 58.200 0.294 0.000 0.965 185 S CB -0.601 62.719 63.200 0.199 0.000 0.785 185 S HN 0.510 nan 8.310 nan 0.000 0.495 186 D N 1.127 121.639 120.400 0.186 0.000 2.144 186 D HA -0.044 4.597 4.640 0.001 0.000 0.200 186 D C 1.501 177.901 176.300 0.166 0.000 0.978 186 D CA 0.932 55.021 54.000 0.149 0.000 0.833 186 D CB -0.522 40.347 40.800 0.114 0.000 0.961 186 D HN 0.540 nan 8.370 nan 0.000 0.470 187 F N 1.034 121.002 119.950 0.031 0.000 2.102 187 F HA -0.269 4.258 4.527 0.001 0.000 0.298 187 F C 2.047 177.867 175.800 0.033 0.000 1.105 187 F CA 1.313 59.301 58.000 -0.020 0.000 1.239 187 F CB -0.543 38.306 39.000 -0.253 0.000 0.991 187 F HN -0.122 nan 8.300 nan 0.000 0.474 188 Y N 0.720 121.012 120.300 -0.014 0.000 2.242 188 Y HA -0.086 4.465 4.550 0.001 0.000 0.291 188 Y C 2.606 178.570 175.900 0.106 0.000 1.137 188 Y CA 1.658 59.728 58.100 -0.050 0.000 1.181 188 Y CB -0.669 37.816 38.460 0.041 0.000 0.989 188 Y HN 0.008 nan 8.280 nan 0.000 0.527 189 R N -0.235 120.389 120.500 0.207 0.000 2.073 189 R HA -0.127 4.214 4.340 0.001 0.000 0.229 189 R C 2.322 178.660 176.300 0.063 0.000 1.120 189 R CA 1.278 57.460 56.100 0.135 0.000 0.967 189 R CB -0.356 30.004 30.300 0.100 0.000 0.862 189 R HN 0.259 nan 8.270 nan 0.000 0.436 190 R N 0.318 120.832 120.500 0.024 0.000 2.127 190 R HA -0.119 4.221 4.340 0.001 0.000 0.238 190 R C 0.733 176.903 176.300 -0.216 0.000 1.134 190 R CA 1.390 57.444 56.100 -0.078 0.000 0.975 190 R CB -0.031 30.243 30.300 -0.044 0.000 0.865 190 R HN 0.120 nan 8.270 nan 0.000 0.447 191 F N 0.686 120.542 119.950 -0.156 0.000 2.639 191 F HA 0.179 4.706 4.527 0.001 0.000 0.300 191 F C -0.010 175.725 175.800 -0.110 0.000 1.109 191 F CA -0.087 57.833 58.000 -0.133 0.000 1.335 191 F CB 0.323 39.226 39.000 -0.161 0.000 1.014 191 F HN 0.082 nan 8.300 nan 0.000 0.537 192 D N 0.136 120.568 120.400 0.054 0.000 2.723 192 D HA -0.278 4.362 4.640 0.001 0.000 0.236 192 D C -0.323 175.983 176.300 0.010 0.000 1.138 192 D CA 0.470 54.474 54.000 0.007 0.000 0.676 192 D CB -1.350 39.404 40.800 -0.078 0.000 1.069 192 D HN 0.110 nan 8.370 nan 0.000 0.430 193 F N -0.183 119.808 119.950 0.068 0.000 2.375 193 F HA 0.455 4.982 4.527 0.001 0.000 0.333 193 F C -1.341 174.467 175.800 0.015 0.000 1.104 193 F CA -1.739 56.305 58.000 0.074 0.000 1.149 193 F CB 0.817 39.951 39.000 0.223 0.000 1.190 193 F HN -0.120 nan 8.300 nan 0.000 0.533 194 P HA 0.365 nan 4.420 nan 0.000 0.278 194 P C -1.194 176.107 177.300 0.002 0.000 1.238 194 P CA -0.230 62.890 63.100 0.034 0.000 0.794 194 P CB 0.768 32.451 31.700 -0.029 0.000 0.955 195 L N 3.551 124.753 121.223 -0.035 0.000 2.439 195 L HA 0.567 4.908 4.340 0.001 0.000 0.270 195 L C 0.036 176.833 176.870 -0.123 0.000 0.972 195 L CA -0.703 54.084 54.840 -0.090 0.000 0.836 195 L CB 1.346 43.393 42.059 -0.019 0.000 1.255 195 L HN 0.338 nan 8.230 nan 0.000 0.404 196 I N -0.568 119.869 120.570 -0.223 0.000 2.957 196 I HA 0.687 4.857 4.170 0.001 0.000 0.310 196 I C -0.787 175.146 176.117 -0.306 0.000 1.063 196 I CA -1.027 60.122 61.300 -0.253 0.000 1.033 196 I CB 2.074 39.868 38.000 -0.343 0.000 1.230 196 I HN 0.486 nan 8.210 nan 0.000 0.447 197 R N 2.822 123.185 120.500 -0.227 0.000 2.343 197 R HA 0.547 4.887 4.340 0.001 0.000 0.320 197 R C -1.624 174.618 176.300 -0.096 0.000 0.956 197 R CA -0.574 55.410 56.100 -0.192 0.000 0.836 197 R CB 1.580 31.840 30.300 -0.067 0.000 1.151 197 R HN 0.479 nan 8.270 nan 0.000 0.450 198 F N 1.453 121.124 119.950 -0.465 0.000 2.507 198 F HA 0.500 5.027 4.527 0.001 0.000 0.327 198 F C 0.541 176.042 175.800 -0.498 0.000 1.068 198 F CA -1.220 56.513 58.000 -0.445 0.000 0.965 198 F CB 1.589 40.341 39.000 -0.414 0.000 1.192 198 F HN 0.161 nan 8.300 nan 0.000 0.476 199 K N 1.441 121.810 120.400 -0.052 0.000 2.443 199 K HA 0.604 4.924 4.320 0.001 0.000 0.252 199 K C -1.454 175.158 176.600 0.020 0.000 0.933 199 K CA -0.363 55.916 56.287 -0.013 0.000 0.792 199 K CB 1.926 34.376 32.500 -0.083 0.000 1.185 199 K HN 0.819 nan 8.250 nan 0.000 0.425 200 T N -0.162 114.458 114.554 0.110 0.000 2.909 200 T HA 0.690 5.040 4.350 0.001 0.000 0.299 200 T C -0.012 174.684 174.700 -0.007 0.000 1.073 200 T CA -0.874 61.257 62.100 0.052 0.000 0.999 200 T CB 1.768 70.701 68.868 0.108 0.000 1.098 200 T HN 0.560 nan 8.240 nan 0.000 0.477 201 G N -0.265 108.497 108.800 -0.064 0.000 2.537 201 G HA2 0.688 4.649 3.960 0.001 0.000 0.323 201 G HA3 0.688 4.649 3.960 0.001 0.000 0.323 201 G C -1.025 173.785 174.900 -0.150 0.000 1.207 201 G CA -0.779 44.241 45.100 -0.134 0.000 0.976 201 G HN 0.924 nan 8.290 nan 0.000 0.487 202 T N -0.054 114.361 114.554 -0.232 0.000 2.896 202 T HA 0.716 5.067 4.350 0.001 0.000 0.297 202 T C -2.738 171.889 174.700 -0.121 0.000 1.108 202 T CA -1.285 60.725 62.100 -0.151 0.000 1.004 202 T CB 2.229 70.979 68.868 -0.197 0.000 1.159 202 T HN 0.254 nan 8.240 nan 0.000 0.499 203 P HA 0.512 nan 4.420 nan 0.000 0.279 203 P C -1.130 176.134 177.300 -0.059 0.000 1.282 203 P CA -0.466 62.562 63.100 -0.121 0.000 0.788 203 P CB 0.366 31.846 31.700 -0.366 0.000 1.139 204 A N 0.645 123.458 122.820 -0.013 0.000 2.259 204 A HA 0.538 4.859 4.320 0.001 0.000 0.278 204 A C -0.046 177.453 177.584 -0.142 0.000 1.107 204 A CA 0.097 52.085 52.037 -0.081 0.000 0.828 204 A CB -0.063 18.781 19.000 -0.260 0.000 1.111 204 A HN 0.348 nan 8.150 nan 0.000 0.498 205 R N -0.399 120.058 120.500 -0.072 0.000 2.387 205 R HA 0.617 4.957 4.340 0.001 0.000 0.314 205 R C -0.992 175.268 176.300 -0.067 0.000 0.958 205 R CA -0.241 55.846 56.100 -0.021 0.000 0.846 205 R CB 0.771 31.108 30.300 0.061 0.000 1.147 205 R HN 0.624 nan 8.270 nan 0.000 0.447 206 L N 1.038 122.222 121.223 -0.065 0.000 2.334 206 L HA 0.471 4.812 4.340 0.001 0.000 0.272 206 L C 0.102 176.969 176.870 -0.006 0.000 1.020 206 L CA -1.079 53.718 54.840 -0.072 0.000 0.812 206 L CB 1.493 43.484 42.059 -0.113 0.000 1.264 206 L HN 0.423 nan 8.230 nan 0.000 0.439 207 D N 1.602 121.995 120.400 -0.013 0.000 2.325 207 D HA 0.014 4.654 4.640 0.001 0.000 0.251 207 D C 0.763 177.078 176.300 0.026 0.000 1.196 207 D CA 0.057 54.063 54.000 0.010 0.000 0.866 207 D CB 1.390 42.188 40.800 -0.004 0.000 1.101 207 D HN 0.501 nan 8.370 nan 0.000 0.476 208 K N 3.406 123.846 120.400 0.067 0.000 2.152 208 K HA -0.185 4.135 4.320 0.001 0.000 0.206 208 K C 1.343 178.014 176.600 0.119 0.000 1.048 208 K CA 1.147 57.512 56.287 0.130 0.000 0.933 208 K CB 0.243 32.802 32.500 0.099 0.000 0.721 208 K HN 0.259 nan 8.250 nan 0.000 0.447 209 R N -0.275 120.257 120.500 0.053 0.000 2.280 209 R HA -0.019 4.321 4.340 0.001 0.000 0.207 209 R C 1.573 177.875 176.300 0.003 0.000 1.043 209 R CA 1.398 57.517 56.100 0.033 0.000 1.006 209 R CB -0.070 30.239 30.300 0.014 0.000 0.885 209 R HN 0.321 nan 8.270 nan 0.000 0.467 210 T N -2.615 111.927 114.554 -0.019 0.000 3.145 210 T HA 0.363 4.713 4.350 0.001 0.000 0.255 210 T C 0.472 175.103 174.700 -0.115 0.000 1.039 210 T CA -0.267 61.798 62.100 -0.057 0.000 0.928 210 T CB 0.024 68.858 68.868 -0.056 0.000 1.029 210 T HN -0.045 nan 8.240 nan 0.000 0.554 211 I N 1.756 122.226 120.570 -0.167 0.000 2.441 211 I HA 0.384 4.555 4.170 0.001 0.000 0.295 211 I C -0.683 175.117 176.117 -0.529 0.000 0.994 211 I CA -0.967 60.075 61.300 -0.430 0.000 1.144 211 I CB 1.732 39.282 38.000 -0.749 0.000 1.314 211 I HN 0.022 nan 8.210 nan 0.000 0.445 212 D N 5.805 125.913 120.400 -0.487 0.000 2.396 212 D HA 0.217 4.858 4.640 0.001 0.000 0.225 212 D C 0.103 176.138 176.300 -0.443 0.000 1.121 212 D CA -0.137 53.672 54.000 -0.318 0.000 0.853 212 D CB 0.660 41.357 40.800 -0.173 0.000 1.043 212 D HN 0.271 nan 8.370 nan 0.000 0.500 213 F N 1.240 121.064 119.950 -0.211 0.000 2.727 213 F HA -0.018 4.510 4.527 0.001 0.000 0.302 213 F C 2.574 178.309 175.800 -0.108 0.000 1.097 213 F CA -0.089 57.749 58.000 -0.269 0.000 1.330 213 F CB -0.096 38.525 39.000 -0.631 0.000 1.084 213 F HN 0.329 nan 8.300 nan 0.000 0.578 214 S N 1.022 116.766 115.700 0.072 0.000 2.380 214 S HA -0.270 4.200 4.470 0.001 0.000 0.229 214 S C 1.886 176.533 174.600 0.077 0.000 1.043 214 S CA 1.349 59.591 58.200 0.071 0.000 1.038 214 S CB -0.645 62.575 63.200 0.034 0.000 0.872 214 S HN 0.271 nan 8.310 nan 0.000 0.456 215 A N 0.466 123.320 122.820 0.057 0.000 2.500 215 A HA 0.621 4.942 4.320 0.001 0.000 0.267 215 A C 0.409 178.048 177.584 0.092 0.000 1.290 215 A CA -0.573 51.502 52.037 0.063 0.000 0.928 215 A CB -0.084 18.936 19.000 0.035 0.000 1.066 215 A HN 0.494 nan 8.150 nan 0.000 0.516 216 L N 0.368 121.674 121.223 0.137 0.000 2.325 216 L HA 0.326 4.667 4.340 0.001 0.000 0.279 216 L C 0.540 177.557 176.870 0.245 0.000 1.054 216 L CA -0.529 54.423 54.840 0.187 0.000 0.804 216 L CB 1.330 43.523 42.059 0.224 0.000 1.200 216 L HN 0.349 nan 8.230 nan 0.000 0.436 217 E N 1.666 121.968 120.200 0.170 0.000 2.366 217 E HA 0.157 4.508 4.350 0.001 0.000 0.266 217 E C -0.926 175.732 176.600 0.097 0.000 1.015 217 E CA -0.509 55.962 56.400 0.118 0.000 0.906 217 E CB 1.129 30.869 29.700 0.068 0.000 0.979 217 E HN 0.283 nan 8.360 nan 0.000 0.443 218 V N 3.189 123.136 119.914 0.054 0.000 2.686 218 V HA 0.329 4.449 4.120 0.001 0.000 0.295 218 V C 0.246 176.253 176.094 -0.145 0.000 1.055 218 V CA 0.018 62.242 62.300 -0.128 0.000 1.050 218 V CB 1.241 33.009 31.823 -0.093 0.000 0.984 218 V HN 0.764 nan 8.190 nan 0.000 0.482 219 A N 7.322 129.995 122.820 -0.245 0.000 2.586 219 A HA 0.716 5.036 4.320 0.001 0.000 0.320 219 A C -2.395 175.112 177.584 -0.129 0.000 1.281 219 A CA -1.377 50.608 52.037 -0.087 0.000 0.775 219 A CB 0.714 19.764 19.000 0.084 0.000 1.122 219 A HN 0.627 nan 8.150 nan 0.000 0.470 220 P HA 0.463 nan 4.420 nan 0.000 0.282 220 P C 0.540 177.828 177.300 -0.020 0.000 1.287 220 P CA -0.012 63.038 63.100 -0.083 0.000 0.792 220 P CB 1.185 32.849 31.700 -0.059 0.000 1.163 221 G N -0.474 108.330 108.800 0.006 0.000 2.532 221 G HA2 0.319 4.279 3.960 0.001 0.000 0.291 221 G HA3 0.319 4.279 3.960 0.001 0.000 0.291 221 G C -0.738 174.213 174.900 0.085 0.000 1.349 221 G CA -0.403 44.734 45.100 0.062 0.000 1.038 221 G HN 0.389 nan 8.290 nan 0.000 0.518 222 D N -0.950 119.531 120.400 0.136 0.000 2.277 222 D HA 0.491 5.132 4.640 0.001 0.000 0.250 222 D C -1.052 175.339 176.300 0.151 0.000 1.032 222 D CA 0.025 54.109 54.000 0.140 0.000 0.947 222 D CB 2.105 43.017 40.800 0.188 0.000 1.159 222 D HN 0.265 nan 8.370 nan 0.000 0.460 223 D N 0.335 120.802 120.400 0.112 0.000 2.686 223 D HA 0.290 4.931 4.640 0.001 0.000 0.249 223 D C -2.466 173.864 176.300 0.051 0.000 1.260 223 D CA -1.428 52.627 54.000 0.092 0.000 0.910 223 D CB 1.351 42.184 40.800 0.055 0.000 1.323 223 D HN 0.006 nan 8.370 nan 0.000 0.561 224 P HA 0.327 nan 4.420 nan 0.000 0.275 224 P C -2.768 174.727 177.300 0.326 0.000 1.228 224 P CA -1.311 61.881 63.100 0.152 0.000 0.786 224 P CB 0.737 32.503 31.700 0.109 0.000 0.927 225 P HA 0.290 nan 4.420 nan 0.000 0.288 225 P C -2.593 174.926 177.300 0.365 0.000 1.267 225 P CA -2.233 61.100 63.100 0.389 0.000 0.815 225 P CB 0.543 32.450 31.700 0.346 0.000 0.989 226 P HA 0.239 nan 4.420 nan 0.000 0.277 226 P C -0.504 176.469 177.300 -0.545 0.000 1.240 226 P CA -0.121 62.646 63.100 -0.554 0.000 0.798 226 P CB 1.250 32.453 31.700 -0.829 0.000 0.979 227 K N 0.972 120.879 120.400 -0.822 0.000 2.185 227 K HA 0.380 4.701 4.320 0.001 0.000 0.240 227 K C 0.460 176.779 176.600 -0.468 0.000 0.983 227 K CA -0.516 55.268 56.287 -0.839 0.000 0.873 227 K CB 0.944 32.819 32.500 -1.042 0.000 1.118 227 K HN 0.297 nan 8.250 nan 0.000 0.441 228 F N -0.204 119.667 119.950 -0.131 0.000 2.582 228 F HA 0.072 4.599 4.527 0.001 0.000 0.290 228 F C 1.394 177.216 175.800 0.037 0.000 1.115 228 F CA 0.152 58.130 58.000 -0.038 0.000 1.445 228 F CB 0.762 39.797 39.000 0.060 0.000 1.126 228 F HN 0.326 nan 8.300 nan 0.000 0.574 229 S N -0.738 115.079 115.700 0.194 0.000 2.525 229 S HA 0.191 4.661 4.470 0.001 0.000 0.290 229 S C 0.436 175.023 174.600 -0.021 0.000 1.152 229 S CA -0.558 57.735 58.200 0.156 0.000 1.072 229 S CB 0.642 63.946 63.200 0.172 0.000 1.027 229 S HN 0.203 nan 8.310 nan 0.000 0.500 230 F N 3.288 122.967 119.950 -0.452 0.000 2.615 230 F HA 0.277 4.804 4.527 0.001 0.000 0.297 230 F C 0.783 176.025 175.800 -0.931 0.000 1.124 230 F CA 0.315 57.712 58.000 -1.006 0.000 1.451 230 F CB 0.050 38.204 39.000 -1.411 0.000 1.103 230 F HN 0.721 nan 8.300 nan 0.000 0.569 231 W N 0.366 121.658 121.300 -0.013 0.000 2.812 231 W HA 0.130 4.790 4.660 0.001 0.000 0.263 231 W C 1.304 177.783 176.519 -0.067 0.000 1.284 231 W CA 0.555 57.872 57.345 -0.046 0.000 1.430 231 W CB -0.964 28.525 29.460 0.049 0.000 1.088 231 W HN -0.206 nan 8.180 nan 0.000 0.623 232 T N -0.902 113.704 114.554 0.086 0.000 2.788 232 T HA 0.221 4.572 4.350 0.001 0.000 0.287 232 T C -0.120 174.566 174.700 -0.023 0.000 1.007 232 T CA -0.733 61.406 62.100 0.065 0.000 1.005 232 T CB 1.361 70.276 68.868 0.079 0.000 1.012 232 T HN -0.236 nan 8.240 nan 0.000 0.530 233 E N 1.881 122.097 120.200 0.028 0.000 2.324 233 E HA 0.309 4.660 4.350 0.001 0.000 0.271 233 E C -2.435 174.172 176.600 0.012 0.000 1.028 233 E CA -1.942 54.463 56.400 0.009 0.000 0.890 233 E CB 0.249 29.977 29.700 0.047 0.000 1.004 233 E HN 0.406 nan 8.360 nan 0.000 0.431 234 P HA 0.048 nan 4.420 nan 0.000 0.276 234 P C -0.892 176.277 177.300 -0.219 0.000 1.253 234 P CA -0.316 62.719 63.100 -0.108 0.000 0.766 234 P CB 0.726 32.365 31.700 -0.102 0.000 0.845 235 V N 3.568 123.369 119.914 -0.188 0.000 2.788 235 V HA 0.197 4.318 4.120 0.001 0.000 0.307 235 V C 1.628 177.426 176.094 -0.492 0.000 1.069 235 V CA 1.481 63.612 62.300 -0.281 0.000 1.173 235 V CB -0.388 31.374 31.823 -0.101 0.000 0.925 235 V HN 1.009 nan 8.190 nan 0.000 0.492 236 G N 3.176 111.346 108.800 -1.050 0.000 2.198 236 G HA2 -0.195 3.766 3.960 0.001 0.000 0.257 236 G HA3 -0.195 3.766 3.960 0.001 0.000 0.257 236 G C 0.085 174.283 174.900 -1.169 0.000 1.042 236 G CA 0.494 44.651 45.100 -1.572 0.000 0.791 236 G HN 1.303 nan 8.290 nan 0.000 0.502 237 S N -1.967 113.063 115.700 -1.116 0.000 2.570 237 S HA 0.695 5.165 4.470 0.001 0.000 0.270 237 S C -0.264 174.001 174.600 -0.558 0.000 1.149 237 S CA -0.561 57.316 58.200 -0.538 0.000 0.837 237 S CB 1.019 64.058 63.200 -0.267 0.000 1.124 237 S HN 0.520 nan 8.310 nan 0.000 0.465 238 Y N 0.672 120.863 120.300 -0.181 0.000 2.636 238 Y HA 0.469 5.020 4.550 0.001 0.000 0.260 238 Y C -0.723 174.707 175.900 -0.782 0.000 1.177 238 Y CA -0.960 56.866 58.100 -0.457 0.000 1.209 238 Y CB 0.335 38.534 38.460 -0.436 0.000 1.166 238 Y HN 0.503 nan 8.280 nan 0.000 0.531 239 W N -0.758 120.449 121.300 -0.156 0.000 2.883 239 W HA 0.538 5.198 4.660 0.001 0.000 0.335 239 W C -0.813 175.578 176.519 -0.214 0.000 1.083 239 W CA -1.139 56.101 57.345 -0.175 0.000 1.233 239 W CB 0.876 30.299 29.460 -0.062 0.000 1.412 239 W HN -0.271 nan 8.180 nan 0.000 0.490 240 F N 2.829 122.834 119.950 0.093 0.000 2.375 240 F HA 0.440 4.967 4.527 0.001 0.000 0.313 240 F C -1.425 174.399 175.800 0.041 0.000 1.176 240 F CA -2.138 55.854 58.000 -0.014 0.000 1.142 240 F CB -0.267 38.660 39.000 -0.122 0.000 1.275 240 F HN -0.048 nan 8.300 nan 0.000 0.544 241 P HA 0.092 nan 4.420 nan 0.000 0.274 241 P C -0.847 176.509 177.300 0.094 0.000 1.237 241 P CA -0.534 62.634 63.100 0.113 0.000 0.793 241 P CB 0.502 32.243 31.700 0.068 0.000 0.977 242 K N 0.943 121.374 120.400 0.052 0.000 2.414 242 K HA 0.222 4.543 4.320 0.001 0.000 0.272 242 K C 1.359 177.973 176.600 0.025 0.000 0.993 242 K CA 1.114 57.422 56.287 0.036 0.000 0.964 242 K CB -0.362 32.142 32.500 0.008 0.000 0.925 242 K HN 0.879 nan 8.250 nan 0.000 0.487 243 G N 1.442 110.255 108.800 0.021 0.000 2.176 243 G HA2 -0.307 3.654 3.960 0.001 0.000 0.253 243 G HA3 -0.307 3.654 3.960 0.001 0.000 0.253 243 G C 0.213 175.110 174.900 -0.005 0.000 0.979 243 G CA 0.485 45.590 45.100 0.008 0.000 0.641 243 G HN 0.584 nan 8.290 nan 0.000 0.530 244 K N 1.489 121.878 120.400 -0.018 0.000 2.489 244 K HA 0.190 4.510 4.320 0.001 0.000 0.278 244 K C 0.395 176.969 176.600 -0.042 0.000 1.000 244 K CA 0.103 56.346 56.287 -0.073 0.000 1.012 244 K CB 0.150 32.537 32.500 -0.188 0.000 0.903 244 K HN 0.458 nan 8.250 nan 0.000 0.485 245 E N 3.817 123.991 120.200 -0.043 0.000 2.324 245 E HA -0.023 4.328 4.350 0.001 0.000 0.271 245 E C -0.447 176.157 176.600 0.006 0.000 1.028 245 E CA 0.303 56.694 56.400 -0.014 0.000 0.890 245 E CB 0.928 30.620 29.700 -0.012 0.000 1.004 245 E HN 0.482 nan 8.360 nan 0.000 0.431 246 Q N 0.841 120.652 119.800 0.018 0.000 2.528 246 Q HA 0.564 4.904 4.340 0.001 0.000 0.289 246 Q C -0.591 175.406 176.000 -0.004 0.000 1.091 246 Q CA -0.977 54.843 55.803 0.030 0.000 0.797 246 Q CB 2.323 31.097 28.738 0.060 0.000 1.466 246 Q HN 0.462 nan 8.270 nan 0.000 0.436 247 V N -1.903 117.994 119.914 -0.029 0.000 3.177 247 V HA 0.641 4.761 4.120 0.001 0.000 0.319 247 V C -0.670 175.331 176.094 -0.156 0.000 1.125 247 V CA -0.860 61.404 62.300 -0.061 0.000 1.029 247 V CB 1.812 33.617 31.823 -0.030 0.000 1.119 247 V HN 0.675 nan 8.190 nan 0.000 0.452 248 N N -0.605 117.911 118.700 -0.306 0.000 2.459 248 N HA 0.674 5.414 4.740 0.001 0.000 0.288 248 N C -1.002 173.961 175.510 -0.911 0.000 1.186 248 N CA -0.165 52.519 53.050 -0.610 0.000 0.917 248 N CB 1.664 39.645 38.487 -0.844 0.000 1.219 248 N HN 0.914 nan 8.380 nan 0.000 0.525 249 C N -0.141 118.661 119.300 -0.830 0.000 2.719 249 C HA 0.616 5.076 4.460 0.001 0.000 0.327 249 C C -0.699 173.906 174.990 -0.641 0.000 1.238 249 C CA -0.814 57.923 59.018 -0.468 0.000 1.727 249 C CB 1.626 29.375 27.740 0.015 0.000 2.256 249 C HN 0.594 nan 8.230 nan 0.000 0.489 250 W N 0.915 122.275 121.300 0.100 0.000 2.950 250 W HA 0.688 5.348 4.660 0.001 0.000 0.340 250 W C -0.910 175.514 176.519 -0.158 0.000 1.139 250 W CA -0.589 56.781 57.345 0.041 0.000 1.188 250 W CB 1.148 30.751 29.460 0.239 0.000 1.426 250 W HN 0.373 nan 8.180 nan 0.000 0.531 251 I N 1.723 122.252 120.570 -0.068 0.000 2.493 251 I HA 0.598 4.768 4.170 0.001 0.000 0.298 251 I C 0.018 175.972 176.117 -0.272 0.000 0.998 251 I CA -0.247 60.808 61.300 -0.408 0.000 1.137 251 I CB 2.190 39.860 38.000 -0.551 0.000 1.310 251 I HN 0.200 nan 8.210 nan 0.000 0.445 252 T N 2.687 116.963 114.554 -0.464 0.000 2.731 252 T HA 0.609 4.960 4.350 0.001 0.000 0.300 252 T C -1.517 172.792 174.700 -0.651 0.000 1.283 252 T CA -0.766 61.141 62.100 -0.323 0.000 1.005 252 T CB 1.693 70.501 68.868 -0.099 0.000 1.420 252 T HN 0.306 nan 8.240 nan 0.000 0.503 253 Y N 0.031 120.330 120.300 -0.002 0.000 2.615 253 Y HA 0.564 5.114 4.550 0.001 0.000 0.341 253 Y C 0.691 176.603 175.900 0.021 0.000 1.089 253 Y CA -1.206 56.906 58.100 0.020 0.000 1.049 253 Y CB 1.244 39.704 38.460 -0.001 0.000 1.296 253 Y HN 0.809 nan 8.280 nan 0.000 0.470 254 T N -1.614 113.072 114.554 0.220 0.000 2.849 254 T HA 0.586 4.936 4.350 0.001 0.000 0.284 254 T C 0.138 174.827 174.700 -0.018 0.000 1.004 254 T CA -0.405 61.766 62.100 0.119 0.000 1.021 254 T CB 1.329 70.358 68.868 0.267 0.000 1.013 254 T HN 0.771 nan 8.240 nan 0.000 0.527 255 T N -2.329 112.129 114.554 -0.159 0.000 2.926 255 T HA 0.536 4.887 4.350 0.001 0.000 0.289 255 T C -2.305 172.130 174.700 -0.441 0.000 1.054 255 T CA -2.170 59.798 62.100 -0.221 0.000 1.015 255 T CB 1.433 70.235 68.868 -0.110 0.000 1.167 255 T HN 0.242 nan 8.240 nan 0.000 0.526 256 P HA -0.019 nan 4.420 nan 0.000 0.218 256 P C 1.383 178.597 177.300 -0.144 0.000 1.148 256 P CA 0.964 63.912 63.100 -0.253 0.000 0.822 256 P CB 0.126 31.763 31.700 -0.105 0.000 0.784 257 K N -0.797 119.537 120.400 -0.110 0.000 2.097 257 K HA -0.097 4.223 4.320 0.001 0.000 0.205 257 K C 1.722 178.303 176.600 -0.031 0.000 1.050 257 K CA 1.597 57.856 56.287 -0.048 0.000 0.938 257 K CB -0.449 32.029 32.500 -0.036 0.000 0.718 257 K HN 0.043 nan 8.250 nan 0.000 0.442 258 T N 0.109 114.622 114.554 -0.069 0.000 2.684 258 T HA -0.155 4.196 4.350 0.001 0.000 0.267 258 T C 1.417 176.183 174.700 0.109 0.000 1.036 258 T CA 1.674 63.773 62.100 -0.002 0.000 1.148 258 T CB -0.480 68.388 68.868 -0.000 0.000 0.863 258 T HN 0.494 nan 8.240 nan 0.000 0.436 259 H N 0.304 119.384 119.070 0.017 0.000 2.421 259 H HA 0.011 4.568 4.556 0.001 0.000 0.298 259 H C 2.490 177.822 175.328 0.006 0.000 1.087 259 H CA 1.060 57.120 56.048 0.020 0.000 1.330 259 H CB 0.093 29.883 29.762 0.047 0.000 1.388 259 H HN 0.410 nan 8.280 nan 0.000 0.526 260 E N 1.064 121.337 120.200 0.122 0.000 2.208 260 E HA -0.093 4.258 4.350 0.001 0.000 0.193 260 E C 1.965 178.591 176.600 0.043 0.000 0.988 260 E CA 0.287 56.727 56.400 0.066 0.000 0.828 260 E CB 0.151 29.875 29.700 0.040 0.000 0.763 260 E HN 0.463 nan 8.360 nan 0.000 0.478 261 I N 0.624 121.217 120.570 0.038 0.000 2.315 261 I HA -0.239 3.932 4.170 0.001 0.000 0.248 261 I C 2.120 178.242 176.117 0.009 0.000 1.117 261 I CA 0.809 62.121 61.300 0.020 0.000 1.404 261 I CB -0.063 37.944 38.000 0.012 0.000 1.071 261 I HN 0.202 nan 8.210 nan 0.000 0.419 262 I N 0.286 120.863 120.570 0.011 0.000 2.353 262 I HA -0.229 3.942 4.170 0.001 0.000 0.248 262 I C 2.621 178.731 176.117 -0.012 0.000 1.119 262 I CA 1.146 62.436 61.300 -0.017 0.000 1.417 262 I CB -0.321 37.662 38.000 -0.028 0.000 1.078 262 I HN 0.140 nan 8.210 nan 0.000 0.421 263 R N 0.942 121.447 120.500 0.008 0.000 2.092 263 R HA -0.112 4.228 4.340 0.001 0.000 0.231 263 R C 2.227 178.537 176.300 0.017 0.000 1.119 263 R CA 1.088 57.193 56.100 0.009 0.000 0.970 263 R CB -0.155 30.156 30.300 0.019 0.000 0.864 263 R HN 0.329 nan 8.270 nan 0.000 0.440 264 K N 0.222 120.634 120.400 0.020 0.000 2.147 264 K HA -0.047 4.274 4.320 0.001 0.000 0.205 264 K C 0.917 177.538 176.600 0.036 0.000 1.049 264 K CA 0.827 57.130 56.287 0.026 0.000 0.936 264 K CB 0.038 32.553 32.500 0.024 0.000 0.722 264 K HN 0.142 nan 8.250 nan 0.000 0.446 265 N N 0.842 119.553 118.700 0.019 0.000 2.320 265 N HA 0.130 4.871 4.740 0.001 0.000 0.237 265 N C -0.659 174.841 175.510 -0.017 0.000 1.129 265 N CA 0.169 53.224 53.050 0.008 0.000 0.854 265 N CB 0.517 38.987 38.487 -0.029 0.000 1.083 265 N HN 0.090 nan 8.380 nan 0.000 0.504 266 L N 0.367 121.614 121.223 0.040 0.000 2.325 266 L HA 0.369 4.710 4.340 0.001 0.000 0.278 266 L C 0.025 177.022 176.870 0.212 0.000 1.023 266 L CA -0.592 54.269 54.840 0.036 0.000 0.811 266 L CB 1.505 43.567 42.059 0.005 0.000 1.249 266 L HN 0.106 nan 8.230 nan 0.000 0.431 267 H N 2.537 121.589 119.070 -0.030 0.000 2.469 267 H HA 0.407 4.963 4.556 0.001 0.000 0.342 267 H C -0.710 174.599 175.328 -0.032 0.000 1.115 267 H CA -1.126 54.907 56.048 -0.026 0.000 1.204 267 H CB 1.688 31.438 29.762 -0.020 0.000 1.492 267 H HN 0.413 nan 8.280 nan 0.000 0.499 268 R N 1.755 122.301 120.500 0.077 0.000 2.298 268 R HA 0.220 4.560 4.340 0.001 0.000 0.310 268 R C -0.197 176.115 176.300 0.020 0.000 1.068 268 R CA -0.107 56.007 56.100 0.024 0.000 0.957 268 R CB 1.075 31.374 30.300 -0.001 0.000 1.003 268 R HN 0.474 nan 8.270 nan 0.000 0.454 269 T N 0.733 115.289 114.554 0.003 0.000 2.916 269 T HA 0.507 4.858 4.350 0.001 0.000 0.305 269 T C -0.138 174.549 174.700 -0.022 0.000 1.119 269 T CA -0.389 61.708 62.100 -0.005 0.000 1.008 269 T CB 1.481 70.347 68.868 -0.004 0.000 1.129 269 T HN 0.688 nan 8.240 nan 0.000 0.480 283 Y N 2.981 123.271 120.300 -0.016 0.000 2.650 283 Y HA 0.286 4.836 4.550 0.001 0.000 0.343 283 Y C -0.801 175.090 175.900 -0.015 0.000 1.078 283 Y CA -0.737 57.381 58.100 0.030 0.000 1.356 283 Y CB 0.557 39.056 38.460 0.065 0.000 1.204 283 Y HN 0.231 nan 8.280 nan 0.000 0.508 284 C N 9.100 128.247 119.300 -0.255 0.000 2.248 284 C HA 0.231 4.691 4.460 0.001 0.000 0.320 284 C C -0.845 173.920 174.990 -0.375 0.000 1.065 284 C CA -1.335 57.526 59.018 -0.262 0.000 1.558 284 C CB -0.089 27.535 27.740 -0.194 0.000 1.787 284 C HN 0.687 nan 8.230 nan 0.000 0.426 285 P HA -0.076 nan 4.420 nan 0.000 0.228 285 P C 0.611 177.769 177.300 -0.238 0.000 1.151 285 P CA 0.869 63.717 63.100 -0.421 0.000 0.770 285 P CB -0.003 31.498 31.700 -0.332 0.000 0.786 286 S N 0.112 115.690 115.700 -0.203 0.000 2.498 286 S HA 0.054 4.525 4.470 0.001 0.000 0.281 286 S C 1.372 175.856 174.600 -0.193 0.000 1.265 286 S CA -0.670 57.429 58.200 -0.168 0.000 1.071 286 S CB -0.184 62.927 63.200 -0.148 0.000 0.894 286 S HN 0.041 nan 8.310 nan 0.000 0.491 287 I N 2.445 122.900 120.570 -0.193 0.000 2.229 287 I HA -0.313 3.858 4.170 0.001 0.000 0.250 287 I C 2.647 178.628 176.117 -0.226 0.000 1.096 287 I CA 2.356 63.514 61.300 -0.238 0.000 1.358 287 I CB -0.271 37.608 38.000 -0.201 0.000 1.047 287 I HN 0.997 nan 8.210 nan 0.000 0.422 288 E N -0.078 120.015 120.200 -0.179 0.000 2.265 288 E HA -0.265 4.085 4.350 0.001 0.000 0.196 288 E C 1.156 177.660 176.600 -0.161 0.000 0.996 288 E CA 1.483 57.791 56.400 -0.155 0.000 0.832 288 E CB -0.307 29.314 29.700 -0.133 0.000 0.756 288 E HN 0.560 nan 8.360 nan 0.000 0.491 289 D N 1.900 122.193 120.400 -0.179 0.000 2.201 289 D HA -0.076 4.565 4.640 0.001 0.000 0.209 289 D C 1.742 177.909 176.300 -0.221 0.000 0.961 289 D CA 1.439 55.327 54.000 -0.188 0.000 0.861 289 D CB -0.087 40.600 40.800 -0.188 0.000 0.997 289 D HN 0.430 nan 8.370 nan 0.000 0.486 290 K N 1.425 121.694 120.400 -0.217 0.000 2.589 290 K HA 0.017 4.338 4.320 0.001 0.000 0.192 290 K C 1.640 178.195 176.600 -0.075 0.000 1.029 290 K CA 0.533 56.730 56.287 -0.149 0.000 1.031 290 K CB -0.345 32.130 32.500 -0.042 0.000 0.821 290 K HN 0.318 nan 8.250 nan 0.000 0.502 291 I N -3.865 116.609 120.570 -0.160 0.000 4.070 291 I HA 0.085 4.255 4.170 0.001 0.000 0.328 291 I C 1.024 177.078 176.117 -0.106 0.000 1.298 291 I CA -0.381 60.848 61.300 -0.117 0.000 1.173 291 I CB 0.662 38.510 38.000 -0.253 0.000 1.051 291 I HN -0.151 nan 8.210 nan 0.000 0.409 292 V N 1.135 120.959 119.914 -0.151 0.000 3.307 292 V HA 0.073 4.194 4.120 0.001 0.000 0.253 292 V C 2.284 178.257 176.094 -0.202 0.000 1.149 292 V CA 0.992 63.208 62.300 -0.139 0.000 1.112 292 V CB -0.193 31.551 31.823 -0.131 0.000 0.777 292 V HN 0.378 nan 8.190 nan 0.000 0.464 293 K N -0.265 119.926 120.400 -0.348 0.000 2.323 293 K HA 0.108 4.428 4.320 0.001 0.000 0.197 293 K C 0.049 176.174 176.600 -0.791 0.000 1.043 293 K CA 0.645 56.552 56.287 -0.633 0.000 0.997 293 K CB 0.357 32.305 32.500 -0.920 0.000 0.807 293 K HN 0.417 nan 8.250 nan 0.000 0.497 294 F N 0.377 120.318 119.950 -0.015 0.000 2.593 294 F HA 0.348 4.875 4.527 0.001 0.000 0.336 294 F C -2.261 173.542 175.800 0.006 0.000 1.491 294 F CA -2.501 55.506 58.000 0.012 0.000 1.114 294 F CB 1.399 40.433 39.000 0.057 0.000 1.468 294 F HN -0.085 nan 8.300 nan 0.000 0.579 295 P HA -0.160 nan 4.420 nan 0.000 0.218 295 P C 0.941 178.287 177.300 0.076 0.000 1.146 295 P CA 1.539 64.672 63.100 0.055 0.000 0.813 295 P CB 0.314 32.028 31.700 0.024 0.000 0.778 296 D N -1.585 118.872 120.400 0.094 0.000 2.348 296 D HA -0.007 4.634 4.640 0.001 0.000 0.211 296 D C 0.553 176.882 176.300 0.049 0.000 0.998 296 D CA 0.594 54.635 54.000 0.068 0.000 0.873 296 D CB -0.011 40.824 40.800 0.058 0.000 0.925 296 D HN 0.147 nan 8.370 nan 0.000 0.524 297 K N 1.707 122.137 120.400 0.050 0.000 2.378 297 K HA 0.006 4.326 4.320 0.001 0.000 0.288 297 K C 1.237 177.841 176.600 0.006 0.000 1.057 297 K CA 0.079 56.336 56.287 -0.051 0.000 0.971 297 K CB 1.752 34.135 32.500 -0.196 0.000 0.975 297 K HN 0.108 nan 8.250 nan 0.000 0.475 298 E N 4.125 124.325 120.200 -0.000 0.000 2.107 298 E HA -0.177 4.174 4.350 0.001 0.000 0.191 298 E C -0.185 176.452 176.600 0.060 0.000 0.982 298 E CA 1.145 57.573 56.400 0.046 0.000 0.809 298 E CB 0.219 29.904 29.700 -0.024 0.000 0.756 298 E HN 0.540 nan 8.360 nan 0.000 0.459 299 R N -1.106 119.377 120.500 -0.028 0.000 2.774 299 R HA 0.548 4.889 4.340 0.001 0.000 0.272 299 R C -0.976 175.263 176.300 -0.102 0.000 1.000 299 R CA -0.811 55.297 56.100 0.013 0.000 0.906 299 R CB 0.950 31.245 30.300 -0.009 0.000 1.227 299 R HN -0.016 nan 8.270 nan 0.000 0.468 300 H N 0.685 119.916 119.070 0.269 0.000 2.600 300 H HA 0.232 4.789 4.556 0.001 0.000 0.357 300 H C -1.007 174.444 175.328 0.205 0.000 1.106 300 H CA -0.836 55.337 56.048 0.207 0.000 1.193 300 H CB 2.374 32.228 29.762 0.153 0.000 1.594 300 H HN 0.617 nan 8.280 nan 0.000 0.526 301 Q N 2.519 122.482 119.800 0.271 0.000 2.352 301 Q HA 0.365 4.705 4.340 0.001 0.000 0.260 301 Q C -0.798 175.199 176.000 -0.005 0.000 0.976 301 Q CA -0.062 55.743 55.803 0.003 0.000 0.881 301 Q CB 0.562 29.345 28.738 0.075 0.000 1.235 301 Q HN 0.515 nan 8.270 nan 0.000 0.419 302 I N 3.342 123.796 120.570 -0.194 0.000 2.533 302 I HA 0.297 4.467 4.170 0.001 0.000 0.290 302 I C -1.222 174.840 176.117 -0.091 0.000 1.056 302 I CA -0.666 60.615 61.300 -0.033 0.000 1.057 302 I CB 1.461 39.445 38.000 -0.025 0.000 1.240 302 I HN 0.554 nan 8.210 nan 0.000 0.423 303 F N 6.184 126.148 119.950 0.023 0.000 2.411 303 F HA 0.466 4.993 4.527 0.001 0.000 0.352 303 F C -0.146 175.748 175.800 0.155 0.000 1.123 303 F CA -0.449 57.594 58.000 0.072 0.000 1.044 303 F CB 1.291 40.330 39.000 0.065 0.000 1.135 303 F HN 0.135 nan 8.300 nan 0.000 0.461 304 L N 5.422 126.834 121.223 0.314 0.000 2.261 304 L HA 0.383 4.724 4.340 0.001 0.000 0.289 304 L C -0.282 176.871 176.870 0.473 0.000 1.059 304 L CA -0.387 54.683 54.840 0.383 0.000 0.816 304 L CB 0.432 42.747 42.059 0.427 0.000 1.191 304 L HN 0.591 nan 8.230 nan 0.000 0.431 305 E N 3.820 124.263 120.200 0.405 0.000 2.212 305 E HA 0.591 4.941 4.350 0.001 0.000 0.268 305 E C -2.796 173.977 176.600 0.287 0.000 0.902 305 E CA -2.535 54.058 56.400 0.322 0.000 0.779 305 E CB 1.765 31.595 29.700 0.216 0.000 1.172 305 E HN 0.192 nan 8.360 nan 0.000 0.409 306 P HA 0.060 nan 4.420 nan 0.000 0.274 306 P C -0.163 177.208 177.300 0.119 0.000 1.237 306 P CA -0.209 63.003 63.100 0.187 0.000 0.793 306 P CB 0.653 32.449 31.700 0.160 0.000 0.977 307 E N 0.016 120.278 120.200 0.103 0.000 2.526 307 E HA 0.311 4.662 4.350 0.001 0.000 0.208 307 E C 0.645 177.272 176.600 0.046 0.000 0.997 307 E CA -0.043 56.398 56.400 0.068 0.000 0.961 307 E CB 0.538 30.294 29.700 0.093 0.000 1.030 307 E HN 0.654 nan 8.360 nan 0.000 0.483 308 G N -0.004 108.826 108.800 0.051 0.000 2.313 308 G HA2 0.097 4.058 3.960 0.001 0.000 0.296 308 G HA3 0.097 4.058 3.960 0.001 0.000 0.296 308 G C -0.092 174.835 174.900 0.045 0.000 1.356 308 G CA -0.855 44.270 45.100 0.042 0.000 0.833 308 G HN -0.005 nan 8.290 nan 0.000 0.552 309 L N -0.202 121.045 121.223 0.039 0.000 2.209 309 L HA 0.152 4.492 4.340 0.001 0.000 0.207 309 L C 1.905 178.797 176.870 0.036 0.000 1.094 309 L CA 0.884 55.746 54.840 0.037 0.000 0.790 309 L CB -0.118 41.960 42.059 0.031 0.000 0.932 309 L HN 0.463 nan 8.230 nan 0.000 0.447 310 D N -1.025 119.397 120.400 0.036 0.000 2.271 310 D HA -0.034 4.606 4.640 0.001 0.000 0.206 310 D C 1.175 177.496 176.300 0.035 0.000 0.967 310 D CA 0.623 54.642 54.000 0.033 0.000 0.867 310 D CB 0.247 41.066 40.800 0.032 0.000 0.960 310 D HN 0.091 nan 8.370 nan 0.000 0.509 311 T N 0.390 114.969 114.554 0.043 0.000 2.913 311 T HA 0.331 4.681 4.350 0.001 0.000 0.287 311 T C 1.347 176.078 174.700 0.051 0.000 1.008 311 T CA -0.616 61.512 62.100 0.047 0.000 1.067 311 T CB 0.860 69.761 68.868 0.054 0.000 0.996 311 T HN 0.066 nan 8.240 nan 0.000 0.513 312 I N -0.003 120.596 120.570 0.049 0.000 3.956 312 I HA 0.474 4.645 4.170 0.001 0.000 0.333 312 I C 0.458 176.614 176.117 0.066 0.000 1.302 312 I CA -0.449 60.882 61.300 0.051 0.000 1.122 312 I CB 0.007 38.030 38.000 0.038 0.000 1.013 312 I HN 0.473 nan 8.210 nan 0.000 0.405 313 E N 2.601 122.845 120.200 0.073 0.000 2.344 313 E HA 0.331 4.681 4.350 0.001 0.000 0.270 313 E C -0.521 176.152 176.600 0.122 0.000 1.021 313 E CA -0.195 56.258 56.400 0.087 0.000 0.887 313 E CB 1.544 31.297 29.700 0.089 0.000 0.997 313 E HN 0.238 nan 8.360 nan 0.000 0.429 314 I N 3.619 124.265 120.570 0.127 0.000 2.433 314 I HA 0.124 4.295 4.170 0.001 0.000 0.292 314 I C -0.706 175.524 176.117 0.188 0.000 1.001 314 I CA -0.696 60.712 61.300 0.180 0.000 1.119 314 I CB 1.025 39.135 38.000 0.183 0.000 1.289 314 I HN 0.555 nan 8.210 nan 0.000 0.438 315 Y N 9.244 129.610 120.300 0.110 0.000 2.404 315 Y HA 0.406 4.956 4.550 0.001 0.000 0.344 315 Y C -2.024 173.951 175.900 0.125 0.000 0.970 315 Y CA -2.233 55.925 58.100 0.098 0.000 1.180 315 Y CB 1.191 39.705 38.460 0.090 0.000 1.138 315 Y HN 0.301 nan 8.280 nan 0.000 0.510 316 P HA 0.053 nan 4.420 nan 0.000 0.266 316 P C -0.954 176.293 177.300 -0.088 0.000 1.586 316 P CA -0.198 62.892 63.100 -0.016 0.000 1.088 316 P CB 0.232 31.957 31.700 0.043 0.000 1.584 317 N N 2.901 121.702 118.700 0.169 0.000 2.452 317 N HA 0.233 4.973 4.740 0.001 0.000 0.266 317 N C 1.447 177.054 175.510 0.162 0.000 1.209 317 N CA 1.696 54.902 53.050 0.259 0.000 0.929 317 N CB -0.306 38.420 38.487 0.398 0.000 1.063 317 N HN 0.618 nan 8.380 nan 0.000 0.472 318 G N 2.670 111.523 108.800 0.088 0.000 2.192 318 G HA2 -0.175 3.786 3.960 0.001 0.000 0.193 318 G HA3 -0.175 3.786 3.960 0.001 0.000 0.193 318 G C 0.185 175.078 174.900 -0.011 0.000 0.999 318 G CA 0.024 45.154 45.100 0.050 0.000 0.659 318 G HN 0.528 nan 8.290 nan 0.000 0.503 319 L N 2.249 123.459 121.223 -0.023 0.000 3.209 319 L HA 0.354 4.694 4.340 0.001 0.000 0.279 319 L C 0.607 177.444 176.870 -0.055 0.000 1.301 319 L CA -0.278 54.531 54.840 -0.051 0.000 1.004 319 L CB 0.857 42.934 42.059 0.030 0.000 1.402 319 L HN 0.144 nan 8.230 nan 0.000 0.577 320 S N 0.415 116.069 115.700 -0.076 0.000 2.564 320 S HA 0.416 4.887 4.470 0.001 0.000 0.278 320 S C 0.279 174.825 174.600 -0.090 0.000 1.333 320 S CA 0.155 58.309 58.200 -0.076 0.000 1.048 320 S CB 1.440 64.593 63.200 -0.078 0.000 0.900 320 S HN 0.424 nan 8.310 nan 0.000 0.505 321 T N -0.239 114.274 114.554 -0.068 0.000 2.786 321 T HA 0.471 4.821 4.350 0.001 0.000 0.316 321 T C -0.352 174.326 174.700 -0.038 0.000 1.503 321 T CA -0.329 61.725 62.100 -0.076 0.000 1.019 321 T CB 0.947 69.753 68.868 -0.103 0.000 1.415 321 T HN 0.531 nan 8.240 nan 0.000 0.496 322 S N 1.653 117.327 115.700 -0.043 0.000 2.855 322 S HA 0.421 4.891 4.470 0.001 0.000 0.249 322 S C 0.326 174.913 174.600 -0.020 0.000 1.033 322 S CA -0.571 57.631 58.200 0.004 0.000 1.038 322 S CB -0.521 62.682 63.200 0.006 0.000 0.960 322 S HN 0.624 nan 8.310 nan 0.000 0.548 323 L N 1.589 122.777 121.223 -0.058 0.000 2.476 323 L HA 0.386 4.727 4.340 0.001 0.000 0.264 323 L C -2.274 174.540 176.870 -0.092 0.000 1.224 323 L CA -2.198 52.587 54.840 -0.092 0.000 0.821 323 L CB -0.061 41.932 42.059 -0.110 0.000 1.101 323 L HN 0.031 nan 8.230 nan 0.000 0.488 324 P HA -0.041 nan 4.420 nan 0.000 0.267 324 P C 0.232 177.398 177.300 -0.223 0.000 1.200 324 P CA 0.023 63.037 63.100 -0.143 0.000 0.772 324 P CB 0.533 32.153 31.700 -0.135 0.000 0.855 325 E N 2.689 122.708 120.200 -0.303 0.000 2.085 325 E HA -0.283 4.067 4.350 0.001 0.000 0.194 325 E C 1.543 177.551 176.600 -0.987 0.000 0.994 325 E CA 1.265 57.339 56.400 -0.543 0.000 0.801 325 E CB -0.016 29.365 29.700 -0.532 0.000 0.743 325 E HN 0.498 nan 8.360 nan 0.000 0.453 326 E N 0.345 120.038 120.200 -0.844 0.000 2.204 326 E HA -0.144 4.207 4.350 0.001 0.000 0.195 326 E C 2.095 178.572 176.600 -0.205 0.000 0.990 326 E CA 1.123 57.118 56.400 -0.675 0.000 0.821 326 E CB -0.264 29.319 29.700 -0.194 0.000 0.750 326 E HN 0.268 nan 8.360 nan 0.000 0.477 327 V N 1.465 121.266 119.914 -0.190 0.000 2.488 327 V HA -0.192 3.928 4.120 0.001 0.000 0.246 327 V C 2.586 178.644 176.094 -0.061 0.000 1.046 327 V CA 1.649 63.902 62.300 -0.078 0.000 1.053 327 V CB -0.545 31.224 31.823 -0.089 0.000 0.679 327 V HN 0.187 nan 8.190 nan 0.000 0.458 328 Q N -0.933 118.792 119.800 -0.124 0.000 2.096 328 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 328 Q C 2.240 178.374 176.000 0.224 0.000 0.982 328 Q CA 2.013 57.817 55.803 0.002 0.000 0.850 328 Q CB -0.206 28.558 28.738 0.044 0.000 0.901 328 Q HN 0.671 nan 8.270 nan 0.000 0.422 329 W N 1.067 122.453 121.300 0.143 0.000 2.338 329 W HA -0.188 4.472 4.660 0.000 0.000 0.304 329 W C 1.964 178.538 176.519 0.092 0.000 1.212 329 W CA 1.076 58.495 57.345 0.122 0.000 1.264 329 W CB -0.892 28.606 29.460 0.063 0.000 1.142 329 W HN 0.361 nan 8.180 nan 0.000 0.512 330 E N 0.398 120.772 120.200 0.289 0.000 2.047 330 E HA -0.231 4.119 4.350 0.001 0.000 0.191 330 E C 2.277 178.930 176.600 0.089 0.000 0.987 330 E CA 2.007 58.502 56.400 0.160 0.000 0.799 330 E CB -0.288 29.479 29.700 0.112 0.000 0.752 330 E HN 0.300 nan 8.360 nan 0.000 0.449 331 M N -1.152 118.464 119.600 0.026 0.000 2.156 331 M HA -0.107 4.373 4.480 0.001 0.000 0.264 331 M C 1.732 177.987 176.300 -0.075 0.000 1.067 331 M CA 1.362 56.623 55.300 -0.066 0.000 1.131 331 M CB -0.613 31.882 32.600 -0.175 0.000 1.368 331 M HN -0.034 nan 8.290 nan 0.000 0.416 332 Y N 1.300 121.629 120.300 0.048 0.000 2.207 332 Y HA -0.068 4.482 4.550 0.001 0.000 0.287 332 Y C 2.332 178.247 175.900 0.025 0.000 1.156 332 Y CA 1.653 59.774 58.100 0.035 0.000 1.182 332 Y CB -0.420 38.072 38.460 0.053 0.000 0.979 332 Y HN 0.273 nan 8.280 nan 0.000 0.521 333 R N -0.385 120.226 120.500 0.185 0.000 2.323 333 R HA -0.027 4.313 4.340 0.001 0.000 0.198 333 R C 1.978 178.309 176.300 0.051 0.000 0.988 333 R CA 0.889 57.050 56.100 0.100 0.000 1.041 333 R CB -0.183 30.172 30.300 0.092 0.000 0.926 333 R HN 0.319 nan 8.270 nan 0.000 0.476 334 S N -0.398 115.327 115.700 0.041 0.000 2.524 334 S HA 0.102 4.572 4.470 0.001 0.000 0.216 334 S C 0.633 175.236 174.600 0.006 0.000 0.987 334 S CA -0.164 58.044 58.200 0.013 0.000 0.909 334 S CB 0.116 63.317 63.200 0.002 0.000 0.781 334 S HN -0.024 nan 8.310 nan 0.000 0.521 335 I N 3.386 123.969 120.570 0.021 0.000 2.371 335 I HA 0.377 4.548 4.170 0.001 0.000 0.290 335 I C -2.504 173.616 176.117 0.004 0.000 1.028 335 I CA -2.385 58.928 61.300 0.020 0.000 1.345 335 I CB 0.649 38.673 38.000 0.040 0.000 1.407 335 I HN -0.040 nan 8.210 nan 0.000 0.501 336 P HA 0.089 nan 4.420 nan 0.000 0.261 336 P C 0.807 178.076 177.300 -0.052 0.000 1.183 336 P CA 0.900 63.992 63.100 -0.013 0.000 0.761 336 P CB 0.452 32.163 31.700 0.017 0.000 0.785 337 G N 2.768 111.516 108.800 -0.088 0.000 2.254 337 G HA2 -0.248 3.712 3.960 0.001 0.000 0.225 337 G HA3 -0.248 3.712 3.960 0.001 0.000 0.225 337 G C 0.537 175.316 174.900 -0.201 0.000 1.003 337 G CA -0.045 44.948 45.100 -0.178 0.000 0.622 337 G HN 0.490 nan 8.290 nan 0.000 0.507 338 L N 0.661 121.815 121.223 -0.115 0.000 2.769 338 L HA 0.338 4.678 4.340 0.001 0.000 0.240 338 L C 2.025 178.874 176.870 -0.034 0.000 1.163 338 L CA 0.211 55.004 54.840 -0.077 0.000 0.962 338 L CB 0.328 42.386 42.059 -0.002 0.000 1.258 338 L HN 0.091 nan 8.230 nan 0.000 0.513 339 E N 0.995 121.170 120.200 -0.042 0.000 2.147 339 E HA -0.195 4.155 4.350 0.001 0.000 0.199 339 E C 0.914 177.498 176.600 -0.027 0.000 1.005 339 E CA 1.255 57.640 56.400 -0.024 0.000 0.810 339 E CB -0.082 29.599 29.700 -0.033 0.000 0.736 339 E HN 0.379 nan 8.360 nan 0.000 0.460 340 N N -0.002 118.669 118.700 -0.049 0.000 2.351 340 N HA 0.080 4.821 4.740 0.001 0.000 0.254 340 N C -0.679 174.793 175.510 -0.062 0.000 1.241 340 N CA -0.084 52.933 53.050 -0.055 0.000 0.883 340 N CB 1.237 39.688 38.487 -0.060 0.000 1.202 340 N HN -0.015 nan 8.380 nan 0.000 0.512 341 V N 1.308 121.191 119.914 -0.052 0.000 2.843 341 V HA 0.152 4.273 4.120 0.001 0.000 0.305 341 V C -0.091 175.973 176.094 -0.050 0.000 1.065 341 V CA 0.037 62.302 62.300 -0.059 0.000 1.116 341 V CB 1.320 33.109 31.823 -0.057 0.000 0.968 341 V HN -0.110 nan 8.190 nan 0.000 0.487 342 V N 7.312 127.193 119.914 -0.055 0.000 2.448 342 V HA 0.418 4.538 4.120 0.001 0.000 0.295 342 V C 0.061 176.139 176.094 -0.027 0.000 1.025 342 V CA -0.658 61.614 62.300 -0.047 0.000 0.859 342 V CB 1.581 33.373 31.823 -0.051 0.000 0.988 342 V HN 0.704 nan 8.190 nan 0.000 0.431 343 L N 5.069 126.305 121.223 0.021 0.000 2.395 343 L HA 0.450 4.790 4.340 0.001 0.000 0.269 343 L C 0.833 177.723 176.870 0.034 0.000 1.133 343 L CA -0.058 54.791 54.840 0.015 0.000 0.812 343 L CB 0.999 43.114 42.059 0.093 0.000 1.125 343 L HN 0.605 nan 8.230 nan 0.000 0.452 344 I N 0.597 121.176 120.570 0.016 0.000 3.445 344 I HA 0.107 4.278 4.170 0.001 0.000 0.288 344 I C 0.557 176.698 176.117 0.041 0.000 1.198 344 I CA 0.292 61.611 61.300 0.030 0.000 1.417 344 I CB 0.346 38.363 38.000 0.028 0.000 1.205 344 I HN 0.585 nan 8.210 nan 0.000 0.448 345 R N 1.788 122.310 120.500 0.037 0.000 2.574 345 R HA 0.378 4.718 4.340 0.001 0.000 0.288 345 R C -2.676 173.654 176.300 0.050 0.000 1.004 345 R CA -1.763 54.367 56.100 0.049 0.000 0.895 345 R CB 1.729 32.073 30.300 0.073 0.000 1.191 345 R HN -0.147 nan 8.270 nan 0.000 0.444 346 P HA 0.100 nan 4.420 nan 0.000 0.274 346 P C -0.695 176.697 177.300 0.154 0.000 1.237 346 P CA -0.277 62.862 63.100 0.064 0.000 0.793 346 P CB 0.892 32.605 31.700 0.021 0.000 0.977 347 A N 2.220 125.137 122.820 0.162 0.000 2.322 347 A HA 0.619 4.939 4.320 0.001 0.000 0.269 347 A C -0.537 177.214 177.584 0.277 0.000 1.094 347 A CA 0.007 52.163 52.037 0.199 0.000 0.807 347 A CB -0.237 18.864 19.000 0.169 0.000 1.047 347 A HN 0.701 nan 8.150 nan 0.000 0.487 348 Y N -2.415 117.908 120.300 0.038 0.000 2.725 348 Y HA 0.741 5.292 4.550 0.001 0.000 0.333 348 Y C -0.544 175.395 175.900 0.066 0.000 1.242 348 Y CA -1.072 57.056 58.100 0.047 0.000 1.059 348 Y CB 0.691 39.179 38.460 0.047 0.000 1.306 348 Y HN 1.076 nan 8.280 nan 0.000 0.454 349 A N 1.267 124.180 122.820 0.156 0.000 2.401 349 A HA 0.807 5.127 4.320 0.001 0.000 0.310 349 A C -1.978 175.778 177.584 0.286 0.000 1.075 349 A CA -0.747 51.328 52.037 0.064 0.000 0.746 349 A CB 1.451 20.477 19.000 0.043 0.000 1.277 349 A HN 0.841 nan 8.150 nan 0.000 0.425 350 I N 0.406 121.109 120.570 0.222 0.000 2.509 350 I HA 0.506 4.676 4.170 0.001 0.000 0.293 350 I C -0.349 175.998 176.117 0.384 0.000 1.020 350 I CA -0.171 61.341 61.300 0.353 0.000 1.088 350 I CB 1.845 40.027 38.000 0.304 0.000 1.267 350 I HN 0.752 nan 8.210 nan 0.000 0.430 351 E N 6.498 126.941 120.200 0.406 0.000 2.199 351 E HA 0.506 4.856 4.350 0.001 0.000 0.265 351 E C -1.934 174.835 176.600 0.282 0.000 0.882 351 E CA -0.560 55.997 56.400 0.261 0.000 0.759 351 E CB 1.303 31.189 29.700 0.311 0.000 1.148 351 E HN 0.513 nan 8.360 nan 0.000 0.412 352 Y N 0.544 120.942 120.300 0.162 0.000 2.615 352 Y HA 0.514 5.064 4.550 0.001 0.000 0.341 352 Y C -0.727 175.239 175.900 0.111 0.000 1.089 352 Y CA -1.597 56.587 58.100 0.141 0.000 1.049 352 Y CB 0.510 39.066 38.460 0.161 0.000 1.296 352 Y HN 0.203 nan 8.280 nan 0.000 0.470 353 D N 0.893 121.434 120.400 0.235 0.000 2.345 353 D HA 0.492 5.132 4.640 0.001 0.000 0.247 353 D C -0.917 175.458 176.300 0.125 0.000 1.108 353 D CA 0.156 54.224 54.000 0.114 0.000 0.894 353 D CB 1.805 42.706 40.800 0.169 0.000 1.203 353 D HN 0.475 nan 8.370 nan 0.000 0.430 354 V N 2.026 121.833 119.914 -0.178 0.000 2.808 354 V HA 0.242 4.362 4.120 0.001 0.000 0.308 354 V C -0.359 175.382 176.094 -0.588 0.000 1.099 354 V CA -0.875 61.175 62.300 -0.417 0.000 0.920 354 V CB 2.436 33.940 31.823 -0.532 0.000 1.014 354 V HN 0.231 nan 8.190 nan 0.000 0.425 355 V N 6.350 125.716 119.914 -0.915 0.000 2.350 355 V HA 0.340 4.461 4.120 0.001 0.000 0.276 355 V C -2.293 173.562 176.094 -0.398 0.000 1.028 355 V CA -2.094 59.824 62.300 -0.637 0.000 0.860 355 V CB 1.672 33.032 31.823 -0.773 0.000 0.990 355 V HN 0.747 nan 8.190 nan 0.000 0.453 356 P HA 0.031 nan 4.420 nan 0.000 0.259 356 P C -2.029 175.206 177.300 -0.108 0.000 1.163 356 P CA -0.589 62.409 63.100 -0.169 0.000 0.760 356 P CB 0.122 31.744 31.700 -0.130 0.000 0.762 357 P HA -0.175 nan 4.420 nan 0.000 0.221 357 P C 1.152 178.428 177.300 -0.041 0.000 1.145 357 P CA 1.481 64.560 63.100 -0.035 0.000 0.795 357 P CB -0.494 31.199 31.700 -0.011 0.000 0.775 358 T N -3.751 110.768 114.554 -0.058 0.000 3.155 358 T HA -0.056 4.295 4.350 0.001 0.000 0.264 358 T C 1.268 175.855 174.700 -0.188 0.000 1.160 358 T CA 0.742 62.775 62.100 -0.111 0.000 1.075 358 T CB -0.584 68.168 68.868 -0.193 0.000 0.921 358 T HN 0.113 nan 8.240 nan 0.000 0.533 359 E N 0.646 120.765 120.200 -0.135 0.000 2.489 359 E HA 0.279 4.630 4.350 0.001 0.000 0.193 359 E C 0.369 176.851 176.600 -0.198 0.000 1.057 359 E CA 0.106 56.423 56.400 -0.139 0.000 0.866 359 E CB 0.200 29.922 29.700 0.037 0.000 0.916 359 E HN 0.632 nan 8.360 nan 0.000 0.500 360 L N -0.263 120.847 121.223 -0.188 0.000 2.323 360 L HA 0.413 4.754 4.340 0.001 0.000 0.265 360 L C -0.282 176.477 176.870 -0.185 0.000 1.012 360 L CA -1.242 53.475 54.840 -0.204 0.000 0.820 360 L CB 0.834 42.845 42.059 -0.079 0.000 1.334 360 L HN -0.173 nan 8.230 nan 0.000 0.427 361 Y N 0.283 120.566 120.300 -0.029 0.000 2.334 361 Y HA 0.258 4.809 4.550 0.001 0.000 0.325 361 Y C -1.534 174.368 175.900 0.003 0.000 1.308 361 Y CA -1.754 56.334 58.100 -0.021 0.000 1.389 361 Y CB 0.104 38.543 38.460 -0.035 0.000 1.328 361 Y HN 0.380 nan 8.280 nan 0.000 0.532 362 P HA -0.118 nan 4.420 nan 0.000 0.231 362 P C 0.979 178.396 177.300 0.195 0.000 1.158 362 P CA 1.691 64.861 63.100 0.116 0.000 0.763 362 P CB -0.064 31.632 31.700 -0.006 0.000 0.805 363 T N -4.373 110.312 114.554 0.219 0.000 3.113 363 T HA 0.070 4.420 4.350 0.001 0.000 0.256 363 T C 1.099 176.010 174.700 0.352 0.000 1.131 363 T CA 0.065 62.334 62.100 0.282 0.000 1.074 363 T CB -0.817 68.215 68.868 0.273 0.000 0.944 363 T HN 0.022 nan 8.240 nan 0.000 0.516 364 L N -0.656 120.734 121.223 0.279 0.000 4.950 364 L HA -0.158 4.183 4.340 0.001 0.000 0.413 364 L C 0.352 177.342 176.870 0.200 0.000 1.020 364 L CA 0.621 55.625 54.840 0.273 0.000 1.239 364 L CB -1.808 40.451 42.059 0.333 0.000 2.004 364 L HN 0.537 nan 8.230 nan 0.000 0.658 365 E N 0.612 120.822 120.200 0.017 0.000 2.313 365 E HA 0.288 4.638 4.350 0.001 0.000 0.272 365 E C 0.157 176.588 176.600 -0.283 0.000 1.038 365 E CA -0.288 55.758 56.400 -0.590 0.000 0.863 365 E CB 1.158 30.518 29.700 -0.567 0.000 1.060 365 E HN 0.021 nan 8.360 nan 0.000 0.402 366 T N 3.738 118.072 114.554 -0.367 0.000 2.870 366 T HA 0.044 4.395 4.350 0.001 0.000 0.300 366 T C 0.939 175.542 174.700 -0.163 0.000 0.989 366 T CA -0.005 61.969 62.100 -0.210 0.000 1.139 366 T CB 0.658 69.485 68.868 -0.068 0.000 0.920 366 T HN 0.470 nan 8.240 nan 0.000 0.537 367 K N 2.330 122.553 120.400 -0.296 0.000 2.211 367 K HA -0.025 4.295 4.320 0.001 0.000 0.203 367 K C 2.082 178.605 176.600 -0.129 0.000 1.050 367 K CA 1.092 57.177 56.287 -0.337 0.000 0.945 367 K CB 0.148 32.340 32.500 -0.513 0.000 0.732 367 K HN 0.445 nan 8.250 nan 0.000 0.451 368 K N 0.078 120.394 120.400 -0.140 0.000 2.186 368 K HA 0.093 4.414 4.320 0.001 0.000 0.202 368 K C 0.340 176.939 176.600 -0.003 0.000 1.052 368 K CA 0.666 56.880 56.287 -0.121 0.000 0.965 368 K CB 0.380 32.672 32.500 -0.347 0.000 0.746 368 K HN 0.047 nan 8.250 nan 0.000 0.457 369 I N 1.169 121.762 120.570 0.039 0.000 2.478 369 I HA 0.203 4.373 4.170 0.001 0.000 0.287 369 I C -0.484 175.628 176.117 -0.009 0.000 1.042 369 I CA -0.870 60.451 61.300 0.036 0.000 1.067 369 I CB 2.086 40.117 38.000 0.052 0.000 1.233 369 I HN -0.053 nan 8.210 nan 0.000 0.431 370 R N 4.355 124.858 120.500 0.005 0.000 2.442 370 R HA 0.396 4.736 4.340 0.001 0.000 0.291 370 R C 1.036 177.330 176.300 -0.009 0.000 1.069 370 R CA 1.289 57.384 56.100 -0.009 0.000 1.022 370 R CB 0.532 30.850 30.300 0.031 0.000 0.976 370 R HN 0.976 nan 8.270 nan 0.000 0.443 371 G N 3.012 111.790 108.800 -0.037 0.000 2.175 371 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 371 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 371 G C -0.587 174.386 174.900 0.122 0.000 0.982 371 G CA 0.107 45.282 45.100 0.124 0.000 0.641 371 G HN 0.510 nan 8.290 nan 0.000 0.527 372 L N 1.209 122.349 121.223 -0.138 0.000 2.296 372 L HA 0.889 5.230 4.340 0.001 0.000 0.286 372 L C -0.766 175.915 176.870 -0.315 0.000 1.023 372 L CA -1.501 53.310 54.840 -0.048 0.000 0.812 372 L CB 0.553 42.617 42.059 0.008 0.000 1.223 372 L HN 0.021 nan 8.230 nan 0.000 0.421 373 F N 3.035 123.041 119.950 0.094 0.000 2.593 373 F HA 0.590 5.118 4.527 0.001 0.000 0.320 373 F C -0.014 175.979 175.800 0.321 0.000 1.060 373 F CA -0.606 57.453 58.000 0.099 0.000 0.940 373 F CB 1.717 40.774 39.000 0.096 0.000 1.268 373 F HN 0.473 nan 8.300 nan 0.000 0.475 374 H N 0.075 119.338 119.070 0.320 0.000 2.747 374 H HA 0.891 5.447 4.556 0.001 0.000 0.371 374 H C -1.110 174.368 175.328 0.251 0.000 1.161 374 H CA -1.447 54.784 56.048 0.305 0.000 1.167 374 H CB 2.262 32.186 29.762 0.271 0.000 1.732 374 H HN 0.792 nan 8.280 nan 0.000 0.544 375 A N 1.314 124.355 122.820 0.369 0.000 2.605 375 A HA 0.657 4.978 4.320 0.001 0.000 0.294 375 A C 0.021 177.743 177.584 0.230 0.000 1.062 375 A CA 0.033 52.220 52.037 0.250 0.000 0.682 375 A CB 1.359 20.477 19.000 0.196 0.000 1.278 375 A HN 1.172 nan 8.150 nan 0.000 0.410 376 G N 1.046 109.965 108.800 0.198 0.000 2.568 376 G HA2 -0.225 3.736 3.960 0.001 0.000 0.222 376 G HA3 -0.225 3.736 3.960 0.001 0.000 0.222 376 G C 0.699 175.728 174.900 0.215 0.000 1.321 376 G CA 0.327 45.546 45.100 0.197 0.000 0.893 376 G HN 1.035 nan 8.290 nan 0.000 0.569 377 N N -0.716 118.109 118.700 0.208 0.000 2.192 377 N HA -0.143 4.597 4.740 0.001 0.000 0.188 377 N C 2.096 177.805 175.510 0.333 0.000 1.013 377 N CA 1.867 55.059 53.050 0.237 0.000 0.863 377 N CB -0.168 38.341 38.487 0.036 0.000 0.990 377 N HN 0.475 nan 8.380 nan 0.000 0.430 378 F N 1.917 121.937 119.950 0.116 0.000 2.408 378 F HA -0.042 4.486 4.527 0.001 0.000 0.300 378 F C 1.596 177.413 175.800 0.028 0.000 1.090 378 F CA 0.935 58.972 58.000 0.061 0.000 1.427 378 F CB -0.168 38.801 39.000 -0.051 0.000 1.070 378 F HN -0.091 nan 8.300 nan 0.000 0.549 379 N N -0.040 118.697 118.700 0.062 0.000 2.270 379 N HA 0.177 4.917 4.740 0.001 0.000 0.198 379 N C 1.136 176.661 175.510 0.026 0.000 1.117 379 N CA 0.881 53.923 53.050 -0.013 0.000 0.845 379 N CB 0.251 38.809 38.487 0.118 0.000 0.980 379 N HN 0.346 nan 8.380 nan 0.000 0.486 380 G N -0.858 108.011 108.800 0.115 0.000 2.176 380 G HA2 -0.270 3.691 3.960 0.001 0.000 0.232 380 G HA3 -0.270 3.691 3.960 0.001 0.000 0.232 380 G C 0.318 175.452 174.900 0.389 0.000 0.986 380 G CA 0.546 45.811 45.100 0.276 0.000 0.643 380 G HN 0.548 nan 8.290 nan 0.000 0.522 381 T N -2.417 112.317 114.554 0.299 0.000 2.937 381 T HA 0.771 5.121 4.350 0.001 0.000 0.283 381 T C -0.234 174.616 174.700 0.251 0.000 1.012 381 T CA 0.196 62.470 62.100 0.289 0.000 0.997 381 T CB 2.745 71.767 68.868 0.257 0.000 1.136 381 T HN 0.850 nan 8.240 nan 0.000 0.551 382 T N -0.890 113.766 114.554 0.169 0.000 2.952 382 T HA 0.670 5.020 4.350 0.001 0.000 0.305 382 T C -0.501 174.211 174.700 0.019 0.000 1.064 382 T CA 0.579 62.743 62.100 0.107 0.000 1.008 382 T CB 0.649 69.576 68.868 0.100 0.000 1.078 382 T HN 1.834 nan 8.240 nan 0.000 0.459 383 G N 2.787 111.559 108.800 -0.047 0.000 2.528 383 G HA2 0.032 3.992 3.960 0.001 0.000 0.681 383 G HA3 0.032 3.992 3.960 0.001 0.000 0.681 383 G C -0.313 174.516 174.900 -0.118 0.000 1.340 383 G CA -0.322 44.659 45.100 -0.199 0.000 0.855 383 G HN 0.625 nan 8.290 nan 0.000 0.649 384 Y N 0.718 120.888 120.300 -0.217 0.000 2.145 384 Y HA -0.005 4.546 4.550 0.001 0.000 0.286 384 Y C 2.766 178.588 175.900 -0.131 0.000 1.145 384 Y CA 2.093 59.962 58.100 -0.386 0.000 1.148 384 Y CB -0.659 37.382 38.460 -0.699 0.000 0.981 384 Y HN 0.715 nan 8.280 nan 0.000 0.507 385 E N 0.353 120.588 120.200 0.058 0.000 2.077 385 E HA -0.167 4.183 4.350 0.001 0.000 0.193 385 E C 2.034 178.690 176.600 0.093 0.000 0.989 385 E CA 1.481 57.920 56.400 0.064 0.000 0.800 385 E CB -0.347 29.365 29.700 0.020 0.000 0.746 385 E HN 0.545 nan 8.360 nan 0.000 0.452 386 E N 1.006 121.260 120.200 0.089 0.000 2.153 386 E HA -0.179 4.172 4.350 0.001 0.000 0.194 386 E C 2.062 178.748 176.600 0.144 0.000 0.988 386 E CA 1.279 57.759 56.400 0.134 0.000 0.811 386 E CB -0.441 29.360 29.700 0.168 0.000 0.746 386 E HN 0.281 nan 8.360 nan 0.000 0.466 387 A N 2.081 124.992 122.820 0.153 0.000 1.872 387 A HA 0.114 4.434 4.320 0.001 0.000 0.214 387 A C 2.535 180.222 177.584 0.172 0.000 1.187 387 A CA 1.929 54.073 52.037 0.178 0.000 0.614 387 A CB -0.716 18.419 19.000 0.225 0.000 0.826 387 A HN 0.322 nan 8.150 nan 0.000 0.442 388 A N -0.458 122.472 122.820 0.183 0.000 1.972 388 A HA 0.129 4.450 4.320 0.001 0.000 0.219 388 A C 2.331 179.992 177.584 0.129 0.000 1.169 388 A CA 1.861 53.996 52.037 0.163 0.000 0.635 388 A CB -1.260 17.846 19.000 0.176 0.000 0.810 388 A HN 0.706 nan 8.150 nan 0.000 0.446 389 G N -0.794 108.082 108.800 0.126 0.000 2.402 389 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 389 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 389 G C 1.600 176.566 174.900 0.110 0.000 1.162 389 G CA 0.984 46.154 45.100 0.116 0.000 0.777 389 G HN 0.645 nan 8.290 nan 0.000 0.539 390 Q N -0.027 119.844 119.800 0.118 0.000 2.137 390 Q HA 0.082 4.422 4.340 0.001 0.000 0.198 390 Q C 2.833 178.900 176.000 0.111 0.000 0.960 390 Q CA 0.769 56.643 55.803 0.118 0.000 0.847 390 Q CB -0.286 28.530 28.738 0.130 0.000 0.915 390 Q HN 0.422 nan 8.270 nan 0.000 0.448 391 G N 1.621 110.486 108.800 0.109 0.000 2.446 391 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 391 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 391 G C 1.427 176.357 174.900 0.051 0.000 1.168 391 G CA 0.741 45.892 45.100 0.085 0.000 0.771 391 G HN 0.349 nan 8.290 nan 0.000 0.551 392 I N 0.253 120.857 120.570 0.057 0.000 2.286 392 I HA -0.151 4.020 4.170 0.001 0.000 0.248 392 I C 2.681 178.809 176.117 0.018 0.000 1.115 392 I CA 0.793 62.115 61.300 0.036 0.000 1.392 392 I CB 0.052 38.084 38.000 0.053 0.000 1.065 392 I HN 0.085 nan 8.210 nan 0.000 0.418 393 V N 1.151 121.090 119.914 0.041 0.000 2.307 393 V HA -0.258 3.862 4.120 0.001 0.000 0.245 393 V C 2.697 178.787 176.094 -0.006 0.000 1.045 393 V CA 1.873 64.197 62.300 0.040 0.000 1.024 393 V CB -1.093 30.783 31.823 0.088 0.000 0.651 393 V HN 0.570 nan 8.190 nan 0.000 0.449 394 A N 0.391 123.214 122.820 0.004 0.000 1.933 394 A HA -0.069 4.251 4.320 0.001 0.000 0.218 394 A C 2.385 179.795 177.584 -0.291 0.000 1.175 394 A CA 1.900 53.880 52.037 -0.094 0.000 0.628 394 A CB -1.139 17.903 19.000 0.070 0.000 0.814 394 A HN 0.528 nan 8.150 nan 0.000 0.444 395 G N 0.097 108.806 108.800 -0.152 0.000 2.404 395 G HA2 -0.175 3.786 3.960 0.001 0.000 0.215 395 G HA3 -0.175 3.786 3.960 0.001 0.000 0.215 395 G C 1.535 176.315 174.900 -0.200 0.000 1.174 395 G CA 1.075 46.077 45.100 -0.164 0.000 0.780 395 G HN 0.457 nan 8.290 nan 0.000 0.537 396 I N 1.150 121.637 120.570 -0.139 0.000 2.118 396 I HA -0.226 3.944 4.170 0.001 0.000 0.241 396 I C 2.499 178.510 176.117 -0.176 0.000 1.070 396 I CA 1.175 62.407 61.300 -0.113 0.000 1.327 396 I CB -0.224 37.747 38.000 -0.049 0.000 1.034 396 I HN 0.079 nan 8.210 nan 0.000 0.405 397 N N 0.846 119.402 118.700 -0.240 0.000 2.244 397 N HA -0.091 4.650 4.740 0.001 0.000 0.183 397 N C 1.803 177.009 175.510 -0.507 0.000 1.016 397 N CA 1.401 54.287 53.050 -0.274 0.000 0.866 397 N CB -0.339 38.066 38.487 -0.137 0.000 0.980 397 N HN 0.378 nan 8.380 nan 0.000 0.430 398 A N 0.955 123.294 122.820 -0.801 0.000 1.873 398 A HA 0.060 4.381 4.320 0.001 0.000 0.215 398 A C 2.362 179.727 177.584 -0.365 0.000 1.186 398 A CA 1.798 53.453 52.037 -0.636 0.000 0.616 398 A CB -0.839 17.845 19.000 -0.527 0.000 0.823 398 A HN 0.287 nan 8.150 nan 0.000 0.442 399 A N -0.217 122.370 122.820 -0.390 0.000 1.877 399 A HA -0.059 4.261 4.320 0.001 0.000 0.216 399 A C 2.189 179.308 177.584 -0.775 0.000 1.186 399 A CA 1.510 53.190 52.037 -0.595 0.000 0.620 399 A CB -0.667 18.085 19.000 -0.413 0.000 0.822 399 A HN 0.467 nan 8.150 nan 0.000 0.443 400 L N -1.191 119.821 121.223 -0.351 0.000 2.012 400 L HA -0.219 4.121 4.340 0.001 0.000 0.210 400 L C 2.946 179.758 176.870 -0.096 0.000 1.073 400 L CA 1.303 56.065 54.840 -0.130 0.000 0.748 400 L CB -0.490 41.562 42.059 -0.012 0.000 0.891 400 L HN 0.306 nan 8.230 nan 0.000 0.431 401 R N 0.068 120.521 120.500 -0.078 0.000 2.083 401 R HA -0.154 4.187 4.340 0.001 0.000 0.237 401 R C 2.266 178.551 176.300 -0.025 0.000 1.137 401 R CA 1.658 57.773 56.100 0.024 0.000 0.951 401 R CB -0.897 29.487 30.300 0.141 0.000 0.851 401 R HN 0.388 nan 8.270 nan 0.000 0.434 402 A N 0.113 122.832 122.820 -0.170 0.000 2.024 402 A HA -0.140 4.181 4.320 0.001 0.000 0.220 402 A C 1.482 179.072 177.584 0.010 0.000 1.164 402 A CA 1.271 53.218 52.037 -0.150 0.000 0.643 402 A CB -0.462 18.354 19.000 -0.306 0.000 0.806 402 A HN 0.230 nan 8.150 nan 0.000 0.451 403 F N -1.117 118.859 119.950 0.043 0.000 2.727 403 F HA 0.381 4.909 4.527 0.001 0.000 0.302 403 F C 1.787 177.608 175.800 0.035 0.000 1.097 403 F CA -0.386 57.634 58.000 0.034 0.000 1.330 403 F CB -0.682 38.333 39.000 0.024 0.000 1.084 403 F HN 0.322 nan 8.300 nan 0.000 0.578 404 G N 1.015 109.925 108.800 0.183 0.000 2.160 404 G HA2 -0.286 3.674 3.960 0.001 0.000 0.244 404 G HA3 -0.286 3.674 3.960 0.001 0.000 0.244 404 G C 0.335 175.305 174.900 0.116 0.000 1.022 404 G CA -0.048 45.129 45.100 0.127 0.000 0.741 404 G HN 0.367 nan 8.290 nan 0.000 0.508 405 K N -0.413 120.063 120.400 0.127 0.000 2.211 405 K HA 0.569 4.889 4.320 0.001 0.000 0.237 405 K C -0.206 176.445 176.600 0.085 0.000 1.002 405 K CA -1.008 55.343 56.287 0.106 0.000 0.885 405 K CB 1.073 33.652 32.500 0.132 0.000 1.136 405 K HN 0.032 nan 8.250 nan 0.000 0.448 406 E N 2.081 122.325 120.200 0.073 0.000 2.259 406 E HA 0.221 4.571 4.350 0.001 0.000 0.281 406 E C -2.303 174.345 176.600 0.081 0.000 1.027 406 E CA -2.137 54.304 56.400 0.068 0.000 0.838 406 E CB 0.498 30.230 29.700 0.053 0.000 1.066 406 E HN 0.276 nan 8.360 nan 0.000 0.401 407 P HA 0.043 nan 4.420 nan 0.000 0.270 407 P C -0.236 177.143 177.300 0.133 0.000 1.223 407 P CA -0.130 63.047 63.100 0.127 0.000 0.785 407 P CB 0.424 32.244 31.700 0.200 0.000 0.923 408 I N -0.135 120.518 120.570 0.138 0.000 3.449 408 I HA 0.808 4.978 4.170 0.001 0.000 0.294 408 I C -0.678 175.593 176.117 0.258 0.000 1.163 408 I CA -1.344 60.051 61.300 0.159 0.000 1.010 408 I CB 1.110 39.149 38.000 0.064 0.000 1.307 408 I HN 0.497 nan 8.210 nan 0.000 0.518 409 Y N -0.644 119.686 120.300 0.050 0.000 2.624 409 Y HA 0.758 5.308 4.550 0.001 0.000 0.334 409 Y C -2.208 173.719 175.900 0.045 0.000 1.155 409 Y CA -1.586 56.550 58.100 0.059 0.000 1.046 409 Y CB 0.972 39.471 38.460 0.066 0.000 1.316 409 Y HN 0.583 nan 8.280 nan 0.000 0.457 410 L N 4.260 125.461 121.223 -0.036 0.000 2.272 410 L HA 0.572 4.913 4.340 0.001 0.000 0.289 410 L C -0.039 176.762 176.870 -0.116 0.000 1.032 410 L CA -0.854 53.898 54.840 -0.147 0.000 0.810 410 L CB 1.331 43.386 42.059 -0.008 0.000 1.205 410 L HN 0.675 nan 8.230 nan 0.000 0.422 411 R N 2.227 122.570 120.500 -0.261 0.000 2.570 411 R HA 0.003 4.343 4.340 0.001 0.000 0.277 411 R C 1.312 177.611 176.300 -0.002 0.000 1.039 411 R CA -0.129 55.926 56.100 -0.074 0.000 1.065 411 R CB 0.668 30.897 30.300 -0.119 0.000 0.964 411 R HN 0.622 nan 8.270 nan 0.000 0.428 412 R N 1.730 122.262 120.500 0.053 0.000 2.237 412 R HA -0.107 4.233 4.340 0.001 0.000 0.219 412 R C 0.335 176.631 176.300 -0.007 0.000 1.080 412 R CA 1.606 57.721 56.100 0.026 0.000 0.995 412 R CB -0.106 30.221 30.300 0.044 0.000 0.875 412 R HN 0.608 nan 8.270 nan 0.000 0.462 413 D N 0.417 120.771 120.400 -0.076 0.000 2.319 413 D HA -0.047 4.593 4.640 0.001 0.000 0.230 413 D C 0.526 176.696 176.300 -0.216 0.000 1.094 413 D CA 0.198 54.004 54.000 -0.322 0.000 0.856 413 D CB 0.346 40.741 40.800 -0.675 0.000 0.915 413 D HN 0.554 nan 8.370 nan 0.000 0.517 414 E N -0.755 119.424 120.200 -0.034 0.000 2.535 414 E HA 0.094 4.444 4.350 0.001 0.000 0.216 414 E C -0.114 176.505 176.600 0.032 0.000 0.845 414 E CA 0.013 56.463 56.400 0.083 0.000 1.306 414 E CB 0.937 30.662 29.700 0.042 0.000 1.291 414 E HN 0.233 nan 8.360 nan 0.000 0.635 415 S N -1.380 114.331 115.700 0.019 0.000 2.570 415 S HA 0.244 4.714 4.470 0.001 0.000 0.270 415 S C -0.392 174.251 174.600 0.072 0.000 1.149 415 S CA -0.743 57.483 58.200 0.043 0.000 0.837 415 S CB 0.814 64.039 63.200 0.042 0.000 1.124 415 S HN 0.091 nan 8.310 nan 0.000 0.465 416 Y N 1.379 121.696 120.300 0.029 0.000 2.457 416 Y HA 0.259 4.809 4.550 0.001 0.000 0.292 416 Y C 1.806 177.746 175.900 0.066 0.000 1.125 416 Y CA 1.032 59.164 58.100 0.054 0.000 1.254 416 Y CB -0.221 38.265 38.460 0.044 0.000 1.012 416 Y HN 0.715 nan 8.280 nan 0.000 0.555 417 I N -1.233 119.467 120.570 0.216 0.000 2.252 417 I HA -0.255 3.915 4.170 0.001 0.000 0.245 417 I C 2.581 178.764 176.117 0.111 0.000 1.102 417 I CA 1.408 62.804 61.300 0.160 0.000 1.385 417 I CB -0.855 37.216 38.000 0.119 0.000 1.064 417 I HN 0.261 nan 8.210 nan 0.000 0.414 418 G N 0.491 109.341 108.800 0.082 0.000 2.422 418 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 418 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 418 G C 1.725 176.652 174.900 0.046 0.000 1.146 418 G CA 0.747 45.889 45.100 0.070 0.000 0.769 418 G HN 0.226 nan 8.290 nan 0.000 0.547 419 V N 1.119 121.030 119.914 -0.006 0.000 2.287 419 V HA -0.267 3.853 4.120 0.001 0.000 0.248 419 V C 2.698 178.784 176.094 -0.013 0.000 1.053 419 V CA 2.357 64.619 62.300 -0.062 0.000 1.027 419 V CB -0.460 31.185 31.823 -0.297 0.000 0.646 419 V HN 0.551 nan 8.190 nan 0.000 0.447 420 M N -0.306 119.318 119.600 0.040 0.000 2.065 420 M HA -0.213 4.268 4.480 0.001 0.000 0.259 420 M C 2.128 178.316 176.300 -0.187 0.000 1.069 420 M CA 2.265 57.523 55.300 -0.070 0.000 1.110 420 M CB -0.329 32.310 32.600 0.065 0.000 1.328 420 M HN 0.244 nan 8.290 nan 0.000 0.405 421 I N 0.388 120.931 120.570 -0.045 0.000 2.286 421 I HA -0.289 3.881 4.170 0.001 0.000 0.248 421 I C 2.002 178.116 176.117 -0.005 0.000 1.115 421 I CA 1.748 63.040 61.300 -0.012 0.000 1.392 421 I CB -0.678 37.366 38.000 0.073 0.000 1.065 421 I HN 0.466 nan 8.210 nan 0.000 0.418 422 D N 0.992 121.401 120.400 0.015 0.000 2.097 422 D HA -0.221 4.420 4.640 0.001 0.000 0.197 422 D C 1.776 178.070 176.300 -0.010 0.000 0.984 422 D CA 1.475 55.490 54.000 0.025 0.000 0.826 422 D CB 0.065 40.891 40.800 0.044 0.000 0.973 422 D HN 0.159 nan 8.370 nan 0.000 0.460 423 D N -0.226 120.146 120.400 -0.046 0.000 2.117 423 D HA -0.123 4.517 4.640 0.001 0.000 0.197 423 D C 2.273 178.531 176.300 -0.070 0.000 0.987 423 D CA 0.576 54.551 54.000 -0.042 0.000 0.829 423 D CB -0.282 40.516 40.800 -0.003 0.000 0.961 423 D HN 0.318 nan 8.370 nan 0.000 0.460 424 L N 0.528 121.647 121.223 -0.174 0.000 2.017 424 L HA -0.151 4.190 4.340 0.001 0.000 0.208 424 L C 2.511 179.379 176.870 -0.003 0.000 1.073 424 L CA 1.709 56.477 54.840 -0.122 0.000 0.745 424 L CB -0.714 41.244 42.059 -0.169 0.000 0.894 424 L HN 0.162 nan 8.230 nan 0.000 0.432 425 T N -6.175 108.390 114.554 0.018 0.000 3.088 425 T HA -0.006 4.344 4.350 0.001 0.000 0.259 425 T C 1.452 176.254 174.700 0.170 0.000 1.122 425 T CA 0.971 63.114 62.100 0.073 0.000 1.095 425 T CB 0.065 68.971 68.868 0.062 0.000 0.930 425 T HN 0.162 nan 8.240 nan 0.000 0.508 426 T N 0.693 115.314 114.554 0.111 0.000 2.999 426 T HA 0.252 4.602 4.350 0.001 0.000 0.247 426 T C 1.683 176.380 174.700 -0.005 0.000 1.012 426 T CA -0.098 62.029 62.100 0.045 0.000 1.048 426 T CB 0.272 69.105 68.868 -0.058 0.000 1.020 426 T HN 0.147 nan 8.240 nan 0.000 0.478 427 K N 0.773 121.207 120.400 0.057 0.000 2.335 427 K HA 0.391 4.712 4.320 0.001 0.000 0.195 427 K C 1.304 177.989 176.600 0.142 0.000 1.058 427 K CA 0.567 56.893 56.287 0.065 0.000 0.988 427 K CB 0.119 32.650 32.500 0.051 0.000 0.880 427 K HN 0.429 nan 8.250 nan 0.000 0.513 428 G N 1.258 110.144 108.800 0.142 0.000 2.796 428 G HA2 -0.233 3.728 3.960 0.001 0.000 0.226 428 G HA3 -0.233 3.728 3.960 0.001 0.000 0.226 428 G C -0.424 174.553 174.900 0.128 0.000 1.381 428 G CA -0.269 44.905 45.100 0.124 0.000 0.867 428 G HN 0.346 nan 8.290 nan 0.000 0.552 429 V N -4.079 115.922 119.914 0.146 0.000 2.925 429 V HA 0.909 5.030 4.120 0.001 0.000 0.311 429 V C 0.747 177.000 176.094 0.266 0.000 1.104 429 V CA 0.754 63.186 62.300 0.219 0.000 0.954 429 V CB 1.623 33.641 31.823 0.324 0.000 1.022 429 V HN 2.203 nan 8.190 nan 0.000 0.427 430 T N -0.984 113.704 114.554 0.224 0.000 3.003 430 T HA 0.425 4.776 4.350 0.001 0.000 0.261 430 T C 0.210 174.992 174.700 0.136 0.000 1.003 430 T CA 0.700 62.923 62.100 0.205 0.000 0.917 430 T CB -0.262 68.662 68.868 0.094 0.000 1.084 430 T HN 1.185 nan 8.240 nan 0.000 0.522 431 E N 0.152 120.298 120.200 -0.089 0.000 2.437 431 E HA 0.524 4.874 4.350 0.001 0.000 0.280 431 E C -3.419 172.716 176.600 -0.774 0.000 1.044 431 E CA -2.784 53.174 56.400 -0.737 0.000 0.826 431 E CB 0.491 29.980 29.700 -0.352 0.000 1.358 431 E HN -0.146 nan 8.360 nan 0.000 0.459 432 P HA -0.056 nan 4.420 nan 0.000 0.263 432 P C -1.358 175.901 177.300 -0.068 0.000 1.195 432 P CA 0.236 63.173 63.100 -0.271 0.000 0.762 432 P CB -0.135 31.470 31.700 -0.157 0.000 0.799 433 Y N 5.083 125.367 120.300 -0.028 0.000 2.359 433 Y HA 0.254 4.804 4.550 0.001 0.000 0.330 433 Y C 0.384 176.207 175.900 -0.128 0.000 1.143 433 Y CA 0.122 58.181 58.100 -0.069 0.000 1.318 433 Y CB 0.630 39.092 38.460 0.004 0.000 1.234 433 Y HN 0.300 nan 8.280 nan 0.000 0.522 434 R N 6.090 126.033 120.500 -0.929 0.000 2.621 434 R HA 0.320 4.660 4.340 0.001 0.000 0.292 434 R C 0.547 176.228 176.300 -1.031 0.000 0.969 434 R CA -0.814 54.803 56.100 -0.804 0.000 0.887 434 R CB 1.518 31.238 30.300 -0.967 0.000 1.180 434 R HN 0.842 nan 8.270 nan 0.000 0.450 435 L N 2.088 123.056 121.223 -0.425 0.000 2.261 435 L HA -0.191 4.150 4.340 0.001 0.000 0.216 435 L C 1.880 178.672 176.870 -0.129 0.000 1.114 435 L CA 1.652 56.413 54.840 -0.132 0.000 0.777 435 L CB -0.308 41.754 42.059 0.005 0.000 0.910 435 L HN 0.679 nan 8.230 nan 0.000 0.440 436 F N -1.583 118.246 119.950 -0.201 0.000 2.661 436 F HA -0.021 4.507 4.527 0.001 0.000 0.298 436 F C 2.337 178.053 175.800 -0.140 0.000 1.137 436 F CA 0.738 58.641 58.000 -0.161 0.000 1.454 436 F CB -1.096 37.782 39.000 -0.205 0.000 1.103 436 F HN 0.004 nan 8.300 nan 0.000 0.577 437 T N -1.708 112.539 114.554 -0.513 0.000 3.081 437 T HA 0.125 4.476 4.350 0.001 0.000 0.255 437 T C 0.910 175.541 174.700 -0.115 0.000 1.113 437 T CA 0.208 62.120 62.100 -0.315 0.000 1.082 437 T CB -0.846 67.693 68.868 -0.547 0.000 0.939 437 T HN 0.347 nan 8.240 nan 0.000 0.506 438 S N 1.117 116.800 115.700 -0.028 0.000 2.603 438 S HA 0.504 4.975 4.470 0.001 0.000 0.268 438 S C -0.248 174.413 174.600 0.102 0.000 1.317 438 S CA -1.004 57.260 58.200 0.107 0.000 1.012 438 S CB 0.780 64.124 63.200 0.241 0.000 0.926 438 S HN 0.479 nan 8.310 nan 0.000 0.539 439 R N 1.012 121.538 120.500 0.044 0.000 2.422 439 R HA 0.396 4.737 4.340 0.001 0.000 0.307 439 R C -0.876 175.410 176.300 -0.023 0.000 1.004 439 R CA -0.245 55.873 56.100 0.030 0.000 0.882 439 R CB 1.780 32.098 30.300 0.030 0.000 1.164 439 R HN 0.698 nan 8.270 nan 0.000 0.489 440 S N 1.409 117.081 115.700 -0.047 0.000 2.465 440 S HA 0.066 4.536 4.470 0.001 0.000 0.279 440 S C 0.813 175.422 174.600 0.016 0.000 1.201 440 S CA -0.450 57.718 58.200 -0.053 0.000 1.053 440 S CB 1.000 64.133 63.200 -0.112 0.000 0.953 440 S HN 0.523 nan 8.310 nan 0.000 0.488 441 E N 3.519 123.730 120.200 0.018 0.000 2.478 441 E HA 0.076 4.426 4.350 0.001 0.000 0.198 441 E C -0.585 175.847 176.600 -0.280 0.000 1.046 441 E CA 0.836 57.159 56.400 -0.128 0.000 0.870 441 E CB 0.010 29.599 29.700 -0.187 0.000 0.818 441 E HN 0.784 nan 8.360 nan 0.000 0.527 442 Y N -0.481 119.843 120.300 0.041 0.000 2.699 442 Y HA 0.193 4.743 4.550 0.001 0.000 0.282 442 Y C 1.173 177.134 175.900 0.101 0.000 1.058 442 Y CA -0.514 57.640 58.100 0.090 0.000 1.194 442 Y CB 0.101 38.642 38.460 0.136 0.000 1.193 442 Y HN -0.009 nan 8.280 nan 0.000 0.562 443 R N -0.338 120.253 120.500 0.152 0.000 2.249 443 R HA -0.126 4.214 4.340 0.001 0.000 0.230 443 R C 0.680 177.031 176.300 0.085 0.000 1.121 443 R CA 1.577 57.750 56.100 0.122 0.000 0.997 443 R CB -0.476 29.876 30.300 0.087 0.000 0.867 443 R HN 0.445 nan 8.270 nan 0.000 0.465 444 L N -0.766 120.521 121.223 0.107 0.000 2.375 444 L HA 0.035 4.375 4.340 0.001 0.000 0.215 444 L C 2.047 178.990 176.870 0.122 0.000 1.108 444 L CA 0.406 55.280 54.840 0.057 0.000 0.830 444 L CB -0.227 41.894 42.059 0.104 0.000 0.959 444 L HN 0.123 nan 8.230 nan 0.000 0.457 445 Y N 0.745 121.098 120.300 0.088 0.000 2.389 445 Y HA 0.200 4.751 4.550 0.001 0.000 0.292 445 Y C 1.256 177.190 175.900 0.056 0.000 1.117 445 Y CA 0.036 58.187 58.100 0.085 0.000 1.195 445 Y CB 0.303 38.842 38.460 0.133 0.000 1.076 445 Y HN -0.092 nan 8.280 nan 0.000 0.548 446 I N 4.077 124.627 120.570 -0.033 0.000 2.227 446 I HA 0.196 4.367 4.170 0.001 0.000 0.297 446 I C -0.239 175.849 176.117 -0.049 0.000 1.173 446 I CA 0.146 61.380 61.300 -0.110 0.000 1.356 446 I CB -0.216 37.820 38.000 0.061 0.000 1.485 446 I HN 0.088 nan 8.210 nan 0.000 0.604 447 R N 3.130 123.548 120.500 -0.136 0.000 2.797 447 R HA 0.333 4.673 4.340 0.001 0.000 0.251 447 R C 0.772 176.988 176.300 -0.140 0.000 1.107 447 R CA -0.776 55.250 56.100 -0.123 0.000 1.084 447 R CB 0.718 30.926 30.300 -0.153 0.000 1.205 447 R HN 0.344 nan 8.270 nan 0.000 0.515 448 Q N 0.292 119.992 119.800 -0.167 0.000 2.245 448 Q HA -0.112 4.229 4.340 0.001 0.000 0.201 448 Q C 0.710 176.522 176.000 -0.314 0.000 0.955 448 Q CA 1.998 57.653 55.803 -0.247 0.000 0.870 448 Q CB -0.347 28.226 28.738 -0.276 0.000 0.945 448 Q HN 0.790 nan 8.270 nan 0.000 0.461 449 D N 0.764 121.061 120.400 -0.171 0.000 2.323 449 D HA -0.146 4.495 4.640 0.001 0.000 0.209 449 D C 0.760 177.157 176.300 0.162 0.000 0.973 449 D CA 0.928 54.919 54.000 -0.016 0.000 0.874 449 D CB -0.260 40.587 40.800 0.077 0.000 0.930 449 D HN 0.650 nan 8.370 nan 0.000 0.521 450 N N -0.730 117.986 118.700 0.026 0.000 2.291 450 N HA 0.318 5.059 4.740 0.001 0.000 0.244 450 N C 1.300 176.778 175.510 -0.054 0.000 1.216 450 N CA -0.151 52.927 53.050 0.047 0.000 0.879 450 N CB 0.784 39.268 38.487 -0.005 0.000 1.167 450 N HN 0.126 nan 8.380 nan 0.000 0.515 451 A N 1.231 124.006 122.820 -0.075 0.000 1.908 451 A HA -0.152 4.169 4.320 0.001 0.000 0.218 451 A C 2.119 179.661 177.584 -0.069 0.000 1.181 451 A CA 0.946 52.936 52.037 -0.079 0.000 0.627 451 A CB -0.485 18.472 19.000 -0.071 0.000 0.818 451 A HN 0.393 nan 8.150 nan 0.000 0.445 452 I N -0.024 120.472 120.570 -0.123 0.000 2.208 452 I HA -0.217 3.954 4.170 0.001 0.000 0.245 452 I C 2.097 178.122 176.117 -0.153 0.000 1.097 452 I CA 1.396 62.528 61.300 -0.279 0.000 1.363 452 I CB -0.231 37.214 38.000 -0.925 0.000 1.051 452 I HN 0.344 nan 8.210 nan 0.000 0.413 453 L N -0.463 120.708 121.223 -0.087 0.000 2.291 453 L HA -0.075 4.265 4.340 0.001 0.000 0.214 453 L C 2.494 179.387 176.870 0.039 0.000 1.120 453 L CA 0.811 55.659 54.840 0.013 0.000 0.799 453 L CB -0.578 41.524 42.059 0.072 0.000 0.925 453 L HN 0.157 nan 8.230 nan 0.000 0.446 454 R N -0.229 120.264 120.500 -0.012 0.000 2.173 454 R HA 0.110 4.451 4.340 0.001 0.000 0.208 454 R C 1.561 177.874 176.300 0.021 0.000 1.035 454 R CA 0.735 56.833 56.100 -0.003 0.000 1.004 454 R CB 0.206 30.435 30.300 -0.117 0.000 0.917 454 R HN 0.315 nan 8.270 nan 0.000 0.462 455 L N -0.999 120.234 121.223 0.018 0.000 2.966 455 L HA 0.338 4.678 4.340 0.001 0.000 0.262 455 L C 1.886 178.782 176.870 0.043 0.000 1.165 455 L CA -0.108 54.748 54.840 0.026 0.000 0.978 455 L CB 0.460 42.535 42.059 0.027 0.000 1.337 455 L HN 0.047 nan 8.230 nan 0.000 0.563 456 A N 0.856 123.725 122.820 0.082 0.000 1.933 456 A HA -0.229 4.091 4.320 0.001 0.000 0.218 456 A C 2.308 179.866 177.584 -0.043 0.000 1.175 456 A CA 1.864 53.983 52.037 0.138 0.000 0.628 456 A CB -0.238 18.942 19.000 0.299 0.000 0.814 456 A HN 0.313 nan 8.150 nan 0.000 0.444 457 K N -0.791 119.583 120.400 -0.043 0.000 2.057 457 K HA -0.149 4.171 4.320 0.001 0.000 0.207 457 K C 1.903 178.352 176.600 -0.251 0.000 1.049 457 K CA 1.563 57.673 56.287 -0.294 0.000 0.931 457 K CB -0.279 32.200 32.500 -0.035 0.000 0.714 457 K HN 0.347 nan 8.250 nan 0.000 0.440 458 L N 0.795 121.950 121.223 -0.113 0.000 2.046 458 L HA -0.018 4.323 4.340 0.001 0.000 0.208 458 L C 2.117 178.930 176.870 -0.094 0.000 1.077 458 L CA 2.253 57.041 54.840 -0.087 0.000 0.747 458 L CB -1.080 40.951 42.059 -0.048 0.000 0.896 458 L HN 0.285 nan 8.230 nan 0.000 0.432 459 G N -0.816 107.937 108.800 -0.079 0.000 2.440 459 G HA2 -0.368 3.592 3.960 0.001 0.000 0.218 459 G HA3 -0.368 3.592 3.960 0.001 0.000 0.218 459 G C 1.765 176.597 174.900 -0.113 0.000 1.154 459 G CA 0.949 46.014 45.100 -0.059 0.000 0.767 459 G HN 0.377 nan 8.290 nan 0.000 0.552 460 R N 0.975 121.340 120.500 -0.224 0.000 2.073 460 R HA 0.009 4.349 4.340 0.001 0.000 0.229 460 R C 2.351 178.537 176.300 -0.191 0.000 1.120 460 R CA 1.846 57.788 56.100 -0.263 0.000 0.967 460 R CB -0.848 29.101 30.300 -0.585 0.000 0.862 460 R HN 0.511 nan 8.270 nan 0.000 0.436 461 E N 0.108 120.190 120.200 -0.197 0.000 2.118 461 E HA -0.192 4.158 4.350 0.001 0.000 0.195 461 E C 1.616 178.180 176.600 -0.061 0.000 0.992 461 E CA 1.464 57.795 56.400 -0.114 0.000 0.804 461 E CB -0.109 29.533 29.700 -0.096 0.000 0.741 461 E HN 0.450 nan 8.360 nan 0.000 0.458 462 L N -0.902 120.289 121.223 -0.053 0.000 2.395 462 L HA 0.107 4.448 4.340 0.001 0.000 0.218 462 L C 1.782 178.646 176.870 -0.009 0.000 1.130 462 L CA 0.661 55.492 54.840 -0.015 0.000 0.826 462 L CB 0.072 42.124 42.059 -0.011 0.000 0.941 462 L HN 0.486 nan 8.230 nan 0.000 0.451 463 G N -0.675 108.102 108.800 -0.037 0.000 2.179 463 G HA2 -0.255 3.705 3.960 0.001 0.000 0.220 463 G HA3 -0.255 3.705 3.960 0.001 0.000 0.220 463 G C 0.831 175.706 174.900 -0.042 0.000 0.990 463 G CA 0.234 45.314 45.100 -0.034 0.000 0.646 463 G HN 0.235 nan 8.290 nan 0.000 0.517 464 L N -0.232 120.963 121.223 -0.047 0.000 2.109 464 L HA 0.266 4.607 4.340 0.001 0.000 0.207 464 L C 1.624 178.432 176.870 -0.102 0.000 1.086 464 L CA 0.840 55.647 54.840 -0.055 0.000 0.760 464 L CB -0.236 41.803 42.059 -0.035 0.000 0.910 464 L HN 0.219 nan 8.230 nan 0.000 0.437 465 L N -0.290 120.863 121.223 -0.117 0.000 2.343 465 L HA 0.255 4.595 4.340 0.001 0.000 0.275 465 L C 0.643 177.433 176.870 -0.133 0.000 1.056 465 L CA -0.476 54.255 54.840 -0.181 0.000 0.804 465 L CB 1.736 43.710 42.059 -0.141 0.000 1.203 465 L HN 0.124 nan 8.230 nan 0.000 0.440 466 S N 0.229 115.835 115.700 -0.158 0.000 2.655 466 S HA 0.094 4.564 4.470 0.001 0.000 0.265 466 S C 0.849 175.437 174.600 -0.019 0.000 1.240 466 S CA -0.428 57.721 58.200 -0.086 0.000 0.986 466 S CB 1.359 64.502 63.200 -0.096 0.000 0.985 466 S HN 0.768 nan 8.310 nan 0.000 0.562 467 E N 0.303 120.508 120.200 0.009 0.000 2.110 467 E HA -0.232 4.118 4.350 0.001 0.000 0.193 467 E C 1.896 178.539 176.600 0.072 0.000 0.988 467 E CA 1.456 57.892 56.400 0.059 0.000 0.804 467 E CB -0.206 29.517 29.700 0.039 0.000 0.745 467 E HN 0.863 nan 8.360 nan 0.000 0.458 468 E N 0.024 120.244 120.200 0.034 0.000 2.106 468 E HA -0.236 4.114 4.350 0.001 0.000 0.192 468 E C 2.146 178.791 176.600 0.074 0.000 0.984 468 E CA 1.071 57.496 56.400 0.042 0.000 0.806 468 E CB 0.076 29.788 29.700 0.021 0.000 0.750 468 E HN 0.347 nan 8.360 nan 0.000 0.458 469 Q N -0.673 119.141 119.800 0.024 0.000 2.050 469 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 469 Q C 1.973 178.147 176.000 0.291 0.000 0.980 469 Q CA 1.635 57.459 55.803 0.034 0.000 0.840 469 Q CB -0.261 28.190 28.738 -0.477 0.000 0.898 469 Q HN 0.371 nan 8.270 nan 0.000 0.424 470 Y N 1.478 121.827 120.300 0.081 0.000 2.352 470 Y HA -0.161 4.390 4.550 0.001 0.000 0.292 470 Y C 2.144 178.113 175.900 0.115 0.000 1.136 470 Y CA 1.247 59.419 58.100 0.120 0.000 1.227 470 Y CB 0.006 38.502 38.460 0.059 0.000 0.991 470 Y HN -0.075 nan 8.280 nan 0.000 0.545 471 K N -0.350 120.075 120.400 0.041 0.000 2.097 471 K HA -0.193 4.127 4.320 0.001 0.000 0.206 471 K C 2.037 178.616 176.600 -0.034 0.000 1.049 471 K CA 1.410 57.671 56.287 -0.044 0.000 0.933 471 K CB -0.415 32.096 32.500 0.018 0.000 0.717 471 K HN 0.352 nan 8.250 nan 0.000 0.442 472 L N 0.750 122.015 121.223 0.069 0.000 2.017 472 L HA -0.138 4.202 4.340 0.001 0.000 0.208 472 L C 1.935 178.842 176.870 0.062 0.000 1.073 472 L CA 1.481 56.378 54.840 0.095 0.000 0.745 472 L CB -0.497 41.692 42.059 0.217 0.000 0.894 472 L HN -0.013 nan 8.230 nan 0.000 0.432 473 V N -0.166 119.797 119.914 0.081 0.000 2.287 473 V HA -0.337 3.783 4.120 0.001 0.000 0.248 473 V C 2.645 178.670 176.094 -0.115 0.000 1.053 473 V CA 2.257 64.558 62.300 0.001 0.000 1.027 473 V CB -0.716 31.133 31.823 0.044 0.000 0.646 473 V HN 0.452 nan 8.190 nan 0.000 0.447 474 K N -0.248 119.978 120.400 -0.289 0.000 2.057 474 K HA -0.190 4.131 4.320 0.001 0.000 0.207 474 K C 2.170 178.708 176.600 -0.102 0.000 1.049 474 K CA 1.724 57.864 56.287 -0.246 0.000 0.931 474 K CB -0.194 32.098 32.500 -0.346 0.000 0.714 474 K HN 0.598 nan 8.250 nan 0.000 0.440 475 E N 0.694 120.847 120.200 -0.078 0.000 2.031 475 E HA -0.200 4.151 4.350 0.001 0.000 0.193 475 E C 2.060 178.646 176.600 -0.023 0.000 0.994 475 E CA 1.168 57.543 56.400 -0.042 0.000 0.800 475 E CB -0.177 29.502 29.700 -0.036 0.000 0.752 475 E HN 0.225 nan 8.360 nan 0.000 0.447 476 L N 0.811 122.020 121.223 -0.023 0.000 2.046 476 L HA -0.201 4.140 4.340 0.001 0.000 0.208 476 L C 2.600 179.518 176.870 0.079 0.000 1.077 476 L CA 1.208 56.057 54.840 0.014 0.000 0.747 476 L CB -0.384 41.721 42.059 0.076 0.000 0.896 476 L HN 0.156 nan 8.230 nan 0.000 0.432 477 E N 0.182 120.419 120.200 0.060 0.000 2.118 477 E HA -0.221 4.129 4.350 0.001 0.000 0.195 477 E C 2.388 179.025 176.600 0.061 0.000 0.992 477 E CA 1.126 57.567 56.400 0.069 0.000 0.804 477 E CB 0.145 29.865 29.700 0.032 0.000 0.741 477 E HN 0.331 nan 8.360 nan 0.000 0.458 478 R N 0.088 120.609 120.500 0.035 0.000 2.062 478 R HA -0.089 4.251 4.340 0.001 0.000 0.229 478 R C 2.302 178.633 176.300 0.053 0.000 1.128 478 R CA 1.378 57.496 56.100 0.029 0.000 0.960 478 R CB -0.135 30.166 30.300 0.003 0.000 0.855 478 R HN 0.231 nan 8.270 nan 0.000 0.432 479 E N 0.655 120.902 120.200 0.080 0.000 2.077 479 E HA -0.188 4.163 4.350 0.001 0.000 0.193 479 E C 2.025 178.794 176.600 0.282 0.000 0.989 479 E CA 1.112 57.611 56.400 0.164 0.000 0.800 479 E CB -0.116 29.704 29.700 0.199 0.000 0.746 479 E HN 0.317 nan 8.360 nan 0.000 0.452 480 I N 1.253 121.948 120.570 0.208 0.000 2.163 480 I HA -0.265 3.906 4.170 0.001 0.000 0.243 480 I C 2.422 178.660 176.117 0.201 0.000 1.085 480 I CA 1.021 62.445 61.300 0.207 0.000 1.347 480 I CB -0.187 37.890 38.000 0.127 0.000 1.044 480 I HN 0.053 nan 8.210 nan 0.000 0.408 481 E N 0.984 121.264 120.200 0.134 0.000 2.106 481 E HA -0.178 4.172 4.350 0.001 0.000 0.192 481 E C 2.141 178.787 176.600 0.077 0.000 0.984 481 E CA 1.047 57.508 56.400 0.101 0.000 0.806 481 E CB -0.141 29.599 29.700 0.067 0.000 0.750 481 E HN 0.458 nan 8.360 nan 0.000 0.458 482 K N -0.464 119.953 120.400 0.029 0.000 2.026 482 K HA -0.167 4.154 4.320 0.001 0.000 0.208 482 K C 2.133 178.660 176.600 -0.123 0.000 1.048 482 K CA 1.315 57.546 56.287 -0.094 0.000 0.929 482 K CB -0.279 32.092 32.500 -0.215 0.000 0.713 482 K HN 0.177 nan 8.250 nan 0.000 0.439 483 W N 1.590 122.870 121.300 -0.033 0.000 2.358 483 W HA -0.124 4.536 4.660 0.001 0.000 0.303 483 W C 2.180 178.701 176.519 0.003 0.000 1.208 483 W CA 0.928 58.224 57.345 -0.081 0.000 1.274 483 W CB 0.011 29.451 29.460 -0.033 0.000 1.138 483 W HN 0.036 nan 8.180 nan 0.000 0.515 484 K N -0.024 120.561 120.400 0.308 0.000 2.057 484 K HA -0.169 4.152 4.320 0.001 0.000 0.207 484 K C 1.753 178.460 176.600 0.177 0.000 1.049 484 K CA 1.387 57.834 56.287 0.267 0.000 0.931 484 K CB -0.265 32.352 32.500 0.194 0.000 0.714 484 K HN 0.006 nan 8.250 nan 0.000 0.440 485 E N 0.212 120.480 120.200 0.113 0.000 2.204 485 E HA -0.160 4.191 4.350 0.001 0.000 0.194 485 E C 1.755 178.395 176.600 0.065 0.000 0.989 485 E CA 0.759 57.200 56.400 0.068 0.000 0.824 485 E CB -0.163 29.560 29.700 0.038 0.000 0.756 485 E HN 0.251 nan 8.360 nan 0.000 0.477 486 F N 0.849 120.725 119.950 -0.123 0.000 2.060 486 F HA -0.211 4.317 4.527 0.001 0.000 0.295 486 F C 1.899 177.645 175.800 -0.091 0.000 1.120 486 F CA 1.232 59.115 58.000 -0.194 0.000 1.205 486 F CB -0.527 38.215 39.000 -0.430 0.000 0.986 486 F HN -0.088 nan 8.300 nan 0.000 0.470 487 Y N 0.735 121.034 120.300 -0.002 0.000 2.483 487 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 487 Y C 2.152 177.932 175.900 -0.201 0.000 1.143 487 Y CA 0.981 58.967 58.100 -0.190 0.000 1.289 487 Y CB -0.936 37.524 38.460 -0.001 0.000 0.983 487 Y HN 0.131 nan 8.280 nan 0.000 0.556 488 K N -0.610 119.804 120.400 0.023 0.000 2.400 488 K HA 0.008 4.329 4.320 0.001 0.000 0.194 488 K C 1.712 178.275 176.600 -0.063 0.000 1.033 488 K CA 0.980 57.259 56.287 -0.014 0.000 1.021 488 K CB 0.126 32.638 32.500 0.019 0.000 0.808 488 K HN 0.267 nan 8.250 nan 0.000 0.505 489 S N -0.307 115.324 115.700 -0.114 0.000 2.540 489 S HA 0.140 4.610 4.470 0.001 0.000 0.222 489 S C 0.157 174.658 174.600 -0.164 0.000 1.008 489 S CA -0.420 57.712 58.200 -0.112 0.000 0.939 489 S CB 0.390 63.544 63.200 -0.078 0.000 0.865 489 S HN -0.034 nan 8.310 nan 0.000 0.499 490 E N 2.670 122.704 120.200 -0.276 0.000 2.014 490 E HA 0.371 4.722 4.350 0.001 0.000 0.275 490 E C -0.384 176.076 176.600 -0.232 0.000 0.997 490 E CA -0.047 56.186 56.400 -0.278 0.000 0.804 490 E CB 0.990 30.375 29.700 -0.525 0.000 1.090 490 E HN 0.452 nan 8.360 nan 0.000 0.401 491 R N 0.649 121.076 120.500 -0.122 0.000 2.549 491 R HA 0.624 4.964 4.340 0.001 0.000 0.267 491 R C 0.195 176.431 176.300 -0.107 0.000 1.045 491 R CA -0.805 55.222 56.100 -0.122 0.000 1.115 491 R CB 1.350 31.602 30.300 -0.079 0.000 1.121 491 R HN 0.310 nan 8.270 nan 0.000 0.543 492 V N -2.354 117.455 119.914 -0.174 0.000 3.120 492 V HA 0.523 4.643 4.120 0.001 0.000 0.303 492 V C -0.607 175.384 176.094 -0.171 0.000 1.238 492 V CA -1.099 61.087 62.300 -0.190 0.000 1.008 492 V CB 2.050 33.574 31.823 -0.498 0.000 1.064 492 V HN 0.878 nan 8.190 nan 0.000 0.434 493 S N 1.887 117.546 115.700 -0.069 0.000 2.462 493 S HA 0.902 5.372 4.470 0.001 0.000 0.294 493 S C -0.267 174.359 174.600 0.044 0.000 1.144 493 S CA -0.171 57.998 58.200 -0.051 0.000 1.088 493 S CB 1.112 64.300 63.200 -0.021 0.000 1.009 493 S HN 2.241 nan 8.310 nan 0.000 0.484 494 V N -0.768 119.153 119.914 0.011 0.000 2.876 494 V HA 0.941 5.061 4.120 0.001 0.000 0.312 494 V C -0.084 176.055 176.094 0.075 0.000 1.085 494 V CA -1.264 61.109 62.300 0.123 0.000 0.945 494 V CB 1.193 33.134 31.823 0.196 0.000 1.017 494 V HN 1.233 nan 8.190 nan 0.000 0.428 495 A N 3.356 126.238 122.820 0.102 0.000 2.415 495 A HA 0.639 4.960 4.320 0.001 0.000 0.309 495 A C -0.049 177.585 177.584 0.083 0.000 1.356 495 A CA -0.320 51.759 52.037 0.069 0.000 0.998 495 A CB 0.012 19.048 19.000 0.060 0.000 1.145 495 A HN 1.350 nan 8.150 nan 0.000 0.545 496 V N 3.618 123.573 119.914 0.070 0.000 2.221 496 V HA 0.595 4.715 4.120 0.001 0.000 0.258 496 V C 0.913 177.040 176.094 0.055 0.000 1.179 496 V CA 0.939 63.290 62.300 0.085 0.000 1.022 496 V CB -0.981 30.907 31.823 0.108 0.000 1.228 496 V HN 1.636 nan 8.190 nan 0.000 0.487 501 R N 0.987 121.365 120.500 -0.204 0.000 2.902 501 R HA 0.805 5.146 4.340 0.001 0.000 0.258 501 R C -0.367 175.649 176.300 -0.473 0.000 1.071 501 R CA -1.017 54.842 56.100 -0.402 0.000 1.024 501 R CB 1.969 31.853 30.300 -0.694 0.000 1.184 501 R HN 0.494 nan 8.270 nan 0.000 0.492 502 S N 1.169 116.565 115.700 -0.508 0.000 2.448 502 S HA 0.460 4.930 4.470 0.001 0.000 0.320 502 S C -1.334 173.062 174.600 -0.341 0.000 1.071 502 S CA -0.468 57.531 58.200 -0.335 0.000 1.113 502 S CB 0.079 63.173 63.200 -0.176 0.000 0.972 502 S HN 0.435 nan 8.310 nan 0.000 0.465 503 Y N 2.229 122.448 120.300 -0.135 0.000 2.462 503 Y HA 0.419 4.970 4.550 0.001 0.000 0.346 503 Y C 0.766 176.536 175.900 -0.216 0.000 0.976 503 Y CA -1.285 56.718 58.100 -0.161 0.000 1.044 503 Y CB 2.057 40.411 38.460 -0.175 0.000 1.230 503 Y HN 0.711 nan 8.280 nan 0.000 0.455 504 S N 0.302 115.999 115.700 -0.005 0.000 2.592 504 S HA 0.129 4.599 4.470 0.001 0.000 0.271 504 S C 0.828 175.300 174.600 -0.213 0.000 1.326 504 S CA -0.765 57.361 58.200 -0.123 0.000 1.024 504 S CB 1.370 64.518 63.200 -0.087 0.000 0.921 504 S HN 0.546 nan 8.310 nan 0.000 0.527 505 V N 2.683 122.409 119.914 -0.313 0.000 2.324 505 V HA -0.245 3.875 4.120 0.001 0.000 0.250 505 V C 2.973 178.894 176.094 -0.288 0.000 1.060 505 V CA 2.457 64.515 62.300 -0.403 0.000 1.042 505 V CB -1.824 29.709 31.823 -0.484 0.000 0.650 505 V HN 1.041 nan 8.190 nan 0.000 0.450 506 A N -0.466 122.261 122.820 -0.155 0.000 1.908 506 A HA -0.252 4.069 4.320 0.001 0.000 0.218 506 A C 2.393 179.904 177.584 -0.121 0.000 1.181 506 A CA 2.584 54.568 52.037 -0.089 0.000 0.627 506 A CB -0.944 18.053 19.000 -0.006 0.000 0.818 506 A HN 0.512 nan 8.150 nan 0.000 0.445 507 T N 0.393 114.859 114.554 -0.148 0.000 2.821 507 T HA -0.025 4.325 4.350 0.001 0.000 0.267 507 T C 1.704 176.271 174.700 -0.221 0.000 1.046 507 T CA 1.220 63.206 62.100 -0.190 0.000 1.139 507 T CB -0.349 68.379 68.868 -0.234 0.000 0.871 507 T HN 0.383 nan 8.240 nan 0.000 0.454 508 L N 0.598 121.679 121.223 -0.237 0.000 2.265 508 L HA -0.061 4.280 4.340 0.001 0.000 0.215 508 L C 2.438 179.291 176.870 -0.029 0.000 1.117 508 L CA 0.662 55.380 54.840 -0.202 0.000 0.782 508 L CB -0.543 41.237 42.059 -0.465 0.000 0.914 508 L HN 0.285 nan 8.230 nan 0.000 0.441 509 M N -0.630 118.917 119.600 -0.090 0.000 2.460 509 M HA -0.089 4.391 4.480 0.001 0.000 0.263 509 M C 2.050 178.315 176.300 -0.057 0.000 1.071 509 M CA 1.579 56.843 55.300 -0.060 0.000 1.096 509 M CB -1.267 31.278 32.600 -0.091 0.000 1.408 509 M HN 0.376 nan 8.290 nan 0.000 0.463 510 T N -3.944 110.570 114.554 -0.066 0.000 3.105 510 T HA 0.301 4.652 4.350 0.001 0.000 0.253 510 T C 1.027 175.700 174.700 -0.043 0.000 1.047 510 T CA -0.124 61.940 62.100 -0.060 0.000 0.944 510 T CB -0.051 68.769 68.868 -0.081 0.000 1.016 510 T HN 0.299 nan 8.240 nan 0.000 0.544 511 M N 1.319 120.920 119.600 0.000 0.000 2.785 511 M HA 0.398 4.878 4.480 0.001 0.000 0.374 511 M C -0.230 176.114 176.300 0.072 0.000 1.221 511 M CA -0.372 54.956 55.300 0.047 0.000 0.912 511 M CB -0.210 32.430 32.600 0.066 0.000 1.355 511 M HN 0.179 nan 8.290 nan 0.000 0.513 512 N N -1.124 117.578 118.700 0.002 0.000 2.882 512 N HA -0.195 4.546 4.740 0.001 0.000 0.249 512 N C -1.344 174.071 175.510 -0.159 0.000 1.079 512 N CA 0.727 53.723 53.050 -0.089 0.000 0.800 512 N CB -1.567 36.837 38.487 -0.139 0.000 1.124 512 N HN 0.399 nan 8.380 nan 0.000 0.557 513 Y N 0.472 120.745 120.300 -0.045 0.000 2.360 513 Y HA 0.505 5.055 4.550 0.001 0.000 0.337 513 Y C 1.143 177.006 175.900 -0.062 0.000 1.039 513 Y CA -0.438 57.644 58.100 -0.029 0.000 1.109 513 Y CB 1.366 39.819 38.460 -0.012 0.000 1.201 513 Y HN 0.055 nan 8.280 nan 0.000 0.458 514 T N -0.608 113.999 114.554 0.088 0.000 2.936 514 T HA 0.378 4.729 4.350 0.001 0.000 0.282 514 T C 1.008 175.712 174.700 0.007 0.000 1.003 514 T CA -0.858 61.249 62.100 0.012 0.000 1.005 514 T CB 0.945 69.804 68.868 -0.014 0.000 1.097 514 T HN 0.676 nan 8.240 nan 0.000 0.532 515 L N 0.190 121.377 121.223 -0.059 0.000 2.079 515 L HA -0.094 4.246 4.340 0.001 0.000 0.210 515 L C 2.253 179.120 176.870 -0.005 0.000 1.081 515 L CA 1.430 56.215 54.840 -0.092 0.000 0.752 515 L CB -0.543 41.440 42.059 -0.127 0.000 0.896 515 L HN 0.709 nan 8.230 nan 0.000 0.433 516 D N -0.064 120.334 120.400 -0.002 0.000 2.178 516 D HA -0.176 4.465 4.640 0.001 0.000 0.201 516 D C 1.782 178.116 176.300 0.058 0.000 0.980 516 D CA 1.078 55.088 54.000 0.017 0.000 0.842 516 D CB -0.128 40.665 40.800 -0.012 0.000 0.948 516 D HN 0.334 nan 8.370 nan 0.000 0.472 517 D N -0.053 120.397 120.400 0.084 0.000 2.123 517 D HA -0.077 4.564 4.640 0.001 0.000 0.200 517 D C 2.309 178.756 176.300 0.245 0.000 0.976 517 D CA 0.409 54.499 54.000 0.151 0.000 0.831 517 D CB -0.132 40.788 40.800 0.200 0.000 0.974 517 D HN 0.084 nan 8.370 nan 0.000 0.469 518 V N 1.496 121.562 119.914 0.253 0.000 2.407 518 V HA -0.232 3.889 4.120 0.001 0.000 0.248 518 V C 2.483 178.793 176.094 0.360 0.000 1.055 518 V CA 1.585 64.082 62.300 0.327 0.000 1.049 518 V CB -0.453 31.418 31.823 0.081 0.000 0.662 518 V HN 0.185 nan 8.190 nan 0.000 0.455 519 K N 0.267 120.812 120.400 0.240 0.000 2.031 519 K HA -0.219 4.101 4.320 0.001 0.000 0.205 519 K C 2.241 178.934 176.600 0.155 0.000 1.049 519 K CA 1.847 58.270 56.287 0.227 0.000 0.939 519 K CB -0.140 32.457 32.500 0.161 0.000 0.717 519 K HN 0.537 nan 8.250 nan 0.000 0.438 520 E N 0.430 120.693 120.200 0.105 0.000 2.110 520 E HA -0.180 4.171 4.350 0.001 0.000 0.193 520 E C 1.559 178.161 176.600 0.003 0.000 0.988 520 E CA 1.327 57.756 56.400 0.048 0.000 0.804 520 E CB 0.253 29.971 29.700 0.031 0.000 0.745 520 E HN 0.283 nan 8.360 nan 0.000 0.458 521 K N -1.011 119.378 120.400 -0.018 0.000 2.168 521 K HA 0.039 4.360 4.320 0.001 0.000 0.201 521 K C 1.355 177.708 176.600 -0.412 0.000 1.049 521 K CA 0.614 56.749 56.287 -0.253 0.000 0.974 521 K CB 0.202 32.476 32.500 -0.376 0.000 0.792 521 K HN 0.071 nan 8.250 nan 0.000 0.463 522 F N 0.031 120.063 119.950 0.137 0.000 2.695 522 F HA 0.270 4.797 4.527 0.001 0.000 0.303 522 F C 1.213 177.069 175.800 0.094 0.000 1.091 522 F CA 0.104 58.199 58.000 0.158 0.000 1.300 522 F CB 0.795 39.974 39.000 0.298 0.000 1.071 522 F HN 0.168 nan 8.300 nan 0.000 0.578 523 G N -0.131 108.794 108.800 0.208 0.000 2.166 523 G HA2 -0.355 3.605 3.960 0.001 0.000 0.260 523 G HA3 -0.355 3.605 3.960 0.001 0.000 0.260 523 G C 0.129 175.103 174.900 0.122 0.000 0.986 523 G CA -0.093 45.076 45.100 0.115 0.000 0.683 523 G HN 0.337 nan 8.290 nan 0.000 0.527 524 Y N 0.643 121.095 120.300 0.254 0.000 2.330 524 Y HA 0.426 4.976 4.550 0.001 0.000 0.341 524 Y C 1.257 177.357 175.900 0.334 0.000 1.278 524 Y CA -0.204 58.095 58.100 0.331 0.000 1.453 524 Y CB 0.494 39.203 38.460 0.415 0.000 1.342 524 Y HN 0.106 nan 8.280 nan 0.000 0.590 525 E N 0.911 121.468 120.200 0.594 0.000 2.349 525 E HA 0.377 4.727 4.350 0.001 0.000 0.262 525 E C -0.734 176.170 176.600 0.506 0.000 1.088 525 E CA -0.237 56.440 56.400 0.463 0.000 0.899 525 E CB 1.497 31.458 29.700 0.435 0.000 1.044 525 E HN 0.431 nan 8.360 nan 0.000 0.420 526 V N -1.244 118.785 119.914 0.193 0.000 3.074 526 V HA 0.616 4.736 4.120 0.001 0.000 0.314 526 V C -2.670 173.097 176.094 -0.545 0.000 1.117 526 V CA -2.787 59.423 62.300 -0.150 0.000 1.014 526 V CB 1.538 33.334 31.823 -0.045 0.000 1.057 526 V HN 0.384 nan 8.190 nan 0.000 0.438 527 P HA 0.271 nan 4.420 nan 0.000 0.269 527 P C -0.085 177.078 177.300 -0.228 0.000 1.209 527 P CA -0.018 62.618 63.100 -0.773 0.000 0.776 527 P CB 0.518 31.691 31.700 -0.878 0.000 0.876 528 Q N 0.210 119.992 119.800 -0.031 0.000 2.339 528 Q HA -0.019 4.322 4.340 0.001 0.000 0.205 528 Q C 0.340 176.357 176.000 0.029 0.000 0.925 528 Q CA 0.832 56.645 55.803 0.016 0.000 0.898 528 Q CB -0.530 28.247 28.738 0.065 0.000 1.013 528 Q HN 0.600 nan 8.270 nan 0.000 0.504 529 H N 2.029 121.095 119.070 -0.007 0.000 2.767 529 H HA 0.055 4.611 4.556 0.001 0.000 0.316 529 H C -1.614 173.719 175.328 0.008 0.000 1.059 529 H CA -1.366 54.692 56.048 0.017 0.000 1.461 529 H CB 1.337 31.133 29.762 0.057 0.000 1.475 529 H HN -0.126 nan 8.280 nan 0.000 0.531 530 P HA -0.269 nan 4.420 nan 0.000 0.216 530 P C 0.811 178.183 177.300 0.121 0.000 1.157 530 P CA 1.423 64.474 63.100 -0.082 0.000 0.880 530 P CB -0.044 31.570 31.700 -0.144 0.000 0.791 531 Y N -0.069 120.332 120.300 0.168 0.000 2.184 531 Y HA -0.144 4.407 4.550 0.001 0.000 0.290 531 Y C 2.136 178.170 175.900 0.224 0.000 1.129 531 Y CA 1.054 59.312 58.100 0.263 0.000 1.144 531 Y CB -0.938 37.726 38.460 0.340 0.000 0.995 531 Y HN -0.299 nan 8.280 nan 0.000 0.513 532 V N 0.959 121.010 119.914 0.229 0.000 2.332 532 V HA -0.304 3.816 4.120 0.001 0.000 0.248 532 V C 2.548 178.577 176.094 -0.107 0.000 1.055 532 V CA 2.198 64.505 62.300 0.012 0.000 1.038 532 V CB -0.712 31.160 31.823 0.081 0.000 0.651 532 V HN 0.247 nan 8.190 nan 0.000 0.450 533 K N 0.377 120.721 120.400 -0.092 0.000 2.063 533 K HA -0.236 4.084 4.320 0.001 0.000 0.208 533 K C 2.181 178.718 176.600 -0.105 0.000 1.048 533 K CA 2.232 58.430 56.287 -0.148 0.000 0.928 533 K CB -0.154 32.275 32.500 -0.118 0.000 0.713 533 K HN 0.690 nan 8.250 nan 0.000 0.442 534 E N -0.256 119.898 120.200 -0.078 0.000 2.140 534 E HA -0.131 4.220 4.350 0.001 0.000 0.191 534 E C 1.669 178.220 176.600 -0.082 0.000 0.973 534 E CA 0.572 56.946 56.400 -0.044 0.000 0.829 534 E CB 0.071 29.805 29.700 0.057 0.000 0.781 534 E HN 0.138 nan 8.360 nan 0.000 0.466 535 E N 0.146 120.199 120.200 -0.244 0.000 2.152 535 E HA -0.098 4.253 4.350 0.001 0.000 0.192 535 E C 1.895 178.450 176.600 -0.075 0.000 0.983 535 E CA 0.863 57.107 56.400 -0.261 0.000 0.818 535 E CB -0.058 29.251 29.700 -0.652 0.000 0.758 535 E HN 0.149 nan 8.360 nan 0.000 0.467 536 V N 0.731 120.617 119.914 -0.046 0.000 2.295 536 V HA -0.240 3.881 4.120 0.001 0.000 0.246 536 V C 2.410 178.542 176.094 0.064 0.000 1.049 536 V CA 2.222 64.560 62.300 0.062 0.000 1.024 536 V CB -0.515 31.378 31.823 0.117 0.000 0.648 536 V HN 0.378 nan 8.190 nan 0.000 0.447 537 E N -0.012 120.197 120.200 0.015 0.000 2.051 537 E HA -0.217 4.134 4.350 0.001 0.000 0.192 537 E C 2.223 178.850 176.600 0.046 0.000 0.991 537 E CA 1.685 58.085 56.400 -0.000 0.000 0.799 537 E CB -0.159 29.524 29.700 -0.027 0.000 0.748 537 E HN 0.587 nan 8.360 nan 0.000 0.449 538 I N 0.694 121.318 120.570 0.091 0.000 2.226 538 I HA -0.299 3.871 4.170 0.001 0.000 0.245 538 I C 2.638 178.920 176.117 0.274 0.000 1.100 538 I CA 1.254 62.686 61.300 0.220 0.000 1.374 538 I CB -0.297 37.818 38.000 0.191 0.000 1.057 538 I HN 0.254 nan 8.210 nan 0.000 0.413 539 Q N 0.356 120.258 119.800 0.170 0.000 2.119 539 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 539 Q C 2.388 178.486 176.000 0.163 0.000 0.972 539 Q CA 1.302 57.212 55.803 0.178 0.000 0.847 539 Q CB 0.019 28.838 28.738 0.135 0.000 0.903 539 Q HN 0.535 nan 8.270 nan 0.000 0.433 540 L N 0.385 121.675 121.223 0.112 0.000 2.072 540 L HA -0.155 4.185 4.340 0.001 0.000 0.205 540 L C 2.528 179.416 176.870 0.030 0.000 1.079 540 L CA 1.016 55.897 54.840 0.069 0.000 0.752 540 L CB -0.398 41.685 42.059 0.040 0.000 0.906 540 L HN 0.151 nan 8.230 nan 0.000 0.436 541 K N -0.052 120.339 120.400 -0.016 0.000 2.103 541 K HA -0.209 4.111 4.320 0.001 0.000 0.207 541 K C 1.756 178.243 176.600 -0.188 0.000 1.048 541 K CA 1.744 57.932 56.287 -0.165 0.000 0.930 541 K CB -0.051 32.252 32.500 -0.329 0.000 0.716 541 K HN 0.231 nan 8.250 nan 0.000 0.444 542 Y N 0.495 120.889 120.300 0.156 0.000 2.462 542 Y HA 0.116 4.666 4.550 0.001 0.000 0.261 542 Y C 1.886 177.935 175.900 0.248 0.000 1.146 542 Y CA 0.060 58.311 58.100 0.252 0.000 1.283 542 Y CB 0.222 38.770 38.460 0.147 0.000 1.090 542 Y HN 0.204 nan 8.280 nan 0.000 0.526 543 E N 1.030 121.379 120.200 0.249 0.000 2.086 543 E HA -0.240 4.110 4.350 0.001 0.000 0.200 543 E C -0.789 175.876 176.600 0.107 0.000 1.012 543 E CA 1.864 58.360 56.400 0.161 0.000 0.812 543 E CB -0.595 29.161 29.700 0.093 0.000 0.743 543 E HN 0.314 nan 8.360 nan 0.000 0.453 544 P HA -0.168 nan 4.420 nan 0.000 0.214 544 P C 0.635 177.837 177.300 -0.164 0.000 1.163 544 P CA 1.507 64.508 63.100 -0.165 0.000 0.883 544 P CB -0.160 31.299 31.700 -0.401 0.000 0.788 545 Y N -1.270 119.084 120.300 0.089 0.000 2.263 545 Y HA -0.056 4.495 4.550 0.001 0.000 0.292 545 Y C 2.350 178.313 175.900 0.105 0.000 1.130 545 Y CA 0.644 58.806 58.100 0.103 0.000 1.179 545 Y CB -1.336 37.219 38.460 0.159 0.000 0.998 545 Y HN -0.115 nan 8.280 nan 0.000 0.532 546 I N -0.027 120.721 120.570 0.296 0.000 2.226 546 I HA -0.245 3.926 4.170 0.001 0.000 0.245 546 I C 2.462 178.660 176.117 0.135 0.000 1.100 546 I CA 1.620 63.051 61.300 0.219 0.000 1.374 546 I CB -0.169 37.970 38.000 0.232 0.000 1.057 546 I HN 0.157 nan 8.210 nan 0.000 0.413 547 E N 1.324 121.581 120.200 0.096 0.000 2.106 547 E HA -0.230 4.121 4.350 0.001 0.000 0.192 547 E C 2.213 178.833 176.600 0.033 0.000 0.984 547 E CA 1.320 57.749 56.400 0.049 0.000 0.806 547 E CB -0.162 29.552 29.700 0.024 0.000 0.750 547 E HN 0.255 nan 8.360 nan 0.000 0.458 548 R N 0.352 120.869 120.500 0.028 0.000 2.075 548 R HA -0.122 4.219 4.340 0.001 0.000 0.232 548 R C 2.355 178.669 176.300 0.023 0.000 1.126 548 R CA 1.642 57.751 56.100 0.014 0.000 0.963 548 R CB -0.290 30.011 30.300 0.002 0.000 0.858 548 R HN 0.297 nan 8.270 nan 0.000 0.435 549 E N 0.553 120.783 120.200 0.050 0.000 2.085 549 E HA -0.267 4.084 4.350 0.001 0.000 0.194 549 E C 2.136 178.719 176.600 -0.027 0.000 0.994 549 E CA 1.239 57.644 56.400 0.008 0.000 0.801 549 E CB -0.121 29.610 29.700 0.052 0.000 0.743 549 E HN 0.265 nan 8.360 nan 0.000 0.453 550 R N 0.895 121.421 120.500 0.044 0.000 2.115 550 R HA -0.145 4.196 4.340 0.001 0.000 0.230 550 R C 2.325 178.649 176.300 0.040 0.000 1.111 550 R CA 1.590 57.736 56.100 0.078 0.000 0.976 550 R CB -0.156 30.187 30.300 0.071 0.000 0.870 550 R HN 0.056 nan 8.270 nan 0.000 0.445 551 K N 0.678 121.089 120.400 0.018 0.000 2.062 551 K HA -0.053 4.268 4.320 0.001 0.000 0.205 551 K C 2.146 178.744 176.600 -0.002 0.000 1.051 551 K CA 1.002 57.294 56.287 0.009 0.000 0.941 551 K CB -0.031 32.471 32.500 0.004 0.000 0.719 551 K HN 0.218 nan 8.250 nan 0.000 0.440 552 L N 1.015 122.226 121.223 -0.019 0.000 2.201 552 L HA -0.128 4.213 4.340 0.001 0.000 0.212 552 L C 1.259 178.100 176.870 -0.048 0.000 1.105 552 L CA 0.742 55.562 54.840 -0.033 0.000 0.775 552 L CB -0.337 41.696 42.059 -0.044 0.000 0.913 552 L HN 0.204 nan 8.230 nan 0.000 0.440 553 N N -0.346 118.314 118.700 -0.066 0.000 2.236 553 N HA -0.009 4.731 4.740 0.001 0.000 0.196 553 N C 1.262 176.796 175.510 0.040 0.000 1.114 553 N CA 0.084 53.098 53.050 -0.060 0.000 0.859 553 N CB 0.365 38.713 38.487 -0.231 0.000 0.982 553 N HN 0.364 nan 8.380 nan 0.000 0.493 554 E N 1.184 121.406 120.200 0.037 0.000 2.136 554 E HA -0.238 4.112 4.350 0.001 0.000 0.208 554 E C 1.365 177.994 176.600 0.048 0.000 1.035 554 E CA 1.221 57.650 56.400 0.047 0.000 0.838 554 E CB 0.125 29.842 29.700 0.028 0.000 0.748 554 E HN 0.196 nan 8.360 nan 0.000 0.459 555 K N 0.552 120.973 120.400 0.035 0.000 2.026 555 K HA -0.122 4.199 4.320 0.001 0.000 0.208 555 K C 2.306 178.935 176.600 0.049 0.000 1.048 555 K CA 0.875 57.182 56.287 0.034 0.000 0.929 555 K CB -0.514 31.999 32.500 0.022 0.000 0.713 555 K HN 0.233 nan 8.250 nan 0.000 0.439 556 L N 0.929 122.188 121.223 0.061 0.000 2.042 556 L HA -0.223 4.117 4.340 0.001 0.000 0.210 556 L C 2.551 179.487 176.870 0.110 0.000 1.076 556 L CA 1.304 56.198 54.840 0.089 0.000 0.749 556 L CB -0.524 41.605 42.059 0.116 0.000 0.893 556 L HN 0.120 nan 8.230 nan 0.000 0.432 557 K N 1.080 121.554 120.400 0.124 0.000 2.097 557 K HA -0.221 4.099 4.320 0.001 0.000 0.206 557 K C 2.038 178.673 176.600 0.059 0.000 1.049 557 K CA 1.594 57.936 56.287 0.092 0.000 0.933 557 K CB -0.117 32.435 32.500 0.086 0.000 0.717 557 K HN 0.054 nan 8.250 nan 0.000 0.442 558 K N 0.307 120.739 120.400 0.054 0.000 2.026 558 K HA -0.080 4.240 4.320 0.001 0.000 0.208 558 K C 1.927 178.554 176.600 0.045 0.000 1.048 558 K CA 1.695 58.007 56.287 0.042 0.000 0.929 558 K CB -0.286 32.236 32.500 0.036 0.000 0.713 558 K HN 0.190 nan 8.250 nan 0.000 0.439 559 L N 0.432 121.685 121.223 0.049 0.000 2.046 559 L HA -0.133 4.207 4.340 0.001 0.000 0.208 559 L C 2.509 179.414 176.870 0.058 0.000 1.077 559 L CA 1.384 56.254 54.840 0.050 0.000 0.747 559 L CB -0.439 41.648 42.059 0.047 0.000 0.896 559 L HN 0.298 nan 8.230 nan 0.000 0.432 560 E N 0.324 120.563 120.200 0.066 0.000 2.204 560 E HA -0.199 4.151 4.350 0.001 0.000 0.194 560 E C 1.389 178.035 176.600 0.076 0.000 0.989 560 E CA 1.032 57.478 56.400 0.077 0.000 0.824 560 E CB 0.001 29.747 29.700 0.077 0.000 0.756 560 E HN 0.346 nan 8.360 nan 0.000 0.477 561 D N -0.529 119.905 120.400 0.057 0.000 2.340 561 D HA 0.001 4.642 4.640 0.001 0.000 0.220 561 D C -0.282 176.048 176.300 0.051 0.000 1.039 561 D CA 0.428 54.459 54.000 0.051 0.000 0.866 561 D CB 0.215 41.036 40.800 0.034 0.000 0.913 561 D HN 0.014 nan 8.370 nan 0.000 0.523 562 T N 1.871 116.457 114.554 0.053 0.000 2.794 562 T HA 0.181 4.532 4.350 0.001 0.000 0.304 562 T C 0.522 175.254 174.700 0.053 0.000 0.973 562 T CA -0.504 61.626 62.100 0.049 0.000 0.972 562 T CB 1.130 70.027 68.868 0.048 0.000 0.952 562 T HN -0.124 nan 8.240 nan 0.000 0.509 563 K N 2.866 123.295 120.400 0.048 0.000 2.295 563 K HA 0.403 4.724 4.320 0.001 0.000 0.270 563 K C -0.164 176.458 176.600 0.038 0.000 1.011 563 K CA -0.281 56.032 56.287 0.043 0.000 0.953 563 K CB 0.951 33.475 32.500 0.040 0.000 0.956 563 K HN 0.519 nan 8.250 nan 0.000 0.477 564 I N 4.088 124.676 120.570 0.030 0.000 2.362 564 I HA 0.216 4.387 4.170 0.001 0.000 0.289 564 I C -2.175 173.943 176.117 0.002 0.000 0.994 564 I CA -2.643 58.674 61.300 0.028 0.000 1.158 564 I CB 1.723 39.753 38.000 0.051 0.000 1.315 564 I HN 0.287 nan 8.210 nan 0.000 0.451 565 P HA 0.068 nan 4.420 nan 0.000 0.265 565 P C -2.112 175.167 177.300 -0.035 0.000 1.193 565 P CA -0.756 62.334 63.100 -0.017 0.000 0.765 565 P CB 0.152 31.848 31.700 -0.007 0.000 0.823 566 P HA -0.129 nan 4.420 nan 0.000 0.220 566 P C 0.013 177.297 177.300 -0.026 0.000 1.148 566 P CA 1.389 64.460 63.100 -0.050 0.000 0.803 566 P CB -0.075 31.580 31.700 -0.076 0.000 0.782 567 D N -0.825 119.557 120.400 -0.029 0.000 2.615 567 D HA 0.082 4.723 4.640 0.001 0.000 0.236 567 D C 0.550 176.818 176.300 -0.053 0.000 1.233 567 D CA -0.485 53.500 54.000 -0.025 0.000 0.829 567 D CB -1.194 39.599 40.800 -0.011 0.000 1.024 567 D HN 0.226 nan 8.370 nan 0.000 0.490 568 I N -2.398 118.103 120.570 -0.116 0.000 2.692 568 I HA 0.256 4.426 4.170 0.001 0.000 0.284 568 I C -0.078 175.871 176.117 -0.280 0.000 1.159 568 I CA -0.275 60.896 61.300 -0.215 0.000 1.423 568 I CB 0.896 38.651 38.000 -0.408 0.000 1.380 568 I HN -0.223 nan 8.210 nan 0.000 0.580 569 D N 5.195 125.460 120.400 -0.226 0.000 2.485 569 D HA 0.151 4.792 4.640 0.001 0.000 0.221 569 D C 0.672 176.838 176.300 -0.224 0.000 1.112 569 D CA -0.352 53.557 54.000 -0.152 0.000 0.911 569 D CB 0.352 41.118 40.800 -0.056 0.000 1.019 569 D HN 0.625 nan 8.370 nan 0.000 0.516 570 Y N 1.146 121.376 120.300 -0.116 0.000 2.365 570 Y HA -0.205 4.345 4.550 0.001 0.000 0.287 570 Y C 1.950 177.772 175.900 -0.131 0.000 1.162 570 Y CA 0.829 58.839 58.100 -0.150 0.000 1.260 570 Y CB 0.251 38.659 38.460 -0.087 0.000 0.976 570 Y HN 0.363 nan 8.280 nan 0.000 0.548 571 D N -0.065 120.363 120.400 0.046 0.000 2.264 571 D HA -0.112 4.528 4.640 0.001 0.000 0.208 571 D C 1.355 177.648 176.300 -0.012 0.000 0.966 571 D CA 1.095 55.107 54.000 0.020 0.000 0.864 571 D CB -0.117 40.696 40.800 0.021 0.000 0.933 571 D HN 0.410 nan 8.370 nan 0.000 0.499 572 K N 0.184 120.551 120.400 -0.054 0.000 2.444 572 K HA 0.178 4.499 4.320 0.001 0.000 0.193 572 K C 0.501 177.057 176.600 -0.072 0.000 1.024 572 K CA 0.002 56.271 56.287 -0.030 0.000 1.077 572 K CB 0.816 33.328 32.500 0.020 0.000 0.833 572 K HN 0.109 nan 8.250 nan 0.000 0.517 573 I N 4.364 124.822 120.570 -0.186 0.000 2.301 573 I HA 0.128 4.298 4.170 0.001 0.000 0.292 573 I C -2.055 174.054 176.117 -0.012 0.000 1.046 573 I CA -2.246 58.934 61.300 -0.200 0.000 1.282 573 I CB 0.774 38.588 38.000 -0.311 0.000 1.409 573 I HN -0.130 nan 8.210 nan 0.000 0.484 574 P HA 0.161 nan 4.420 nan 0.000 0.278 574 P C 0.576 177.908 177.300 0.054 0.000 1.238 574 P CA 0.150 63.285 63.100 0.059 0.000 0.794 574 P CB 1.367 33.114 31.700 0.078 0.000 0.955 575 G N 0.711 109.534 108.800 0.038 0.000 2.143 575 G HA2 -0.207 3.754 3.960 0.001 0.000 0.249 575 G HA3 -0.207 3.754 3.960 0.001 0.000 0.249 575 G C -0.503 174.413 174.900 0.027 0.000 0.981 575 G CA -0.170 44.950 45.100 0.034 0.000 0.665 575 G HN 0.561 nan 8.290 nan 0.000 0.528 576 L N 1.529 122.766 121.223 0.022 0.000 2.305 576 L HA 0.741 5.082 4.340 0.001 0.000 0.284 576 L C 0.990 177.864 176.870 0.006 0.000 1.013 576 L CA 0.101 54.950 54.840 0.015 0.000 0.819 576 L CB 1.426 43.497 42.059 0.020 0.000 1.227 576 L HN 0.226 nan 8.230 nan 0.000 0.417 577 T N 2.478 117.032 114.554 0.000 0.000 2.663 577 T HA 0.004 4.354 4.350 0.001 0.000 0.325 577 T C 1.255 175.949 174.700 -0.009 0.000 1.059 577 T CA 0.214 62.312 62.100 -0.004 0.000 1.039 577 T CB 0.444 69.308 68.868 -0.006 0.000 0.996 577 T HN 0.728 nan 8.240 nan 0.000 0.539 578 K N 0.779 121.173 120.400 -0.009 0.000 2.186 578 K HA -0.016 4.304 4.320 0.001 0.000 0.202 578 K C 1.752 178.340 176.600 -0.019 0.000 1.052 578 K CA 1.366 57.646 56.287 -0.012 0.000 0.965 578 K CB -0.101 32.394 32.500 -0.008 0.000 0.746 578 K HN 0.624 nan 8.250 nan 0.000 0.457 579 E N 0.431 120.620 120.200 -0.018 0.000 2.216 579 E HA 0.015 4.366 4.350 0.001 0.000 0.192 579 E C 1.722 178.304 176.600 -0.030 0.000 0.988 579 E CA 0.939 57.327 56.400 -0.019 0.000 0.834 579 E CB -0.004 29.688 29.700 -0.013 0.000 0.772 579 E HN 0.401 nan 8.360 nan 0.000 0.479 580 A N 0.853 123.651 122.820 -0.037 0.000 1.930 580 A HA -0.061 4.259 4.320 0.001 0.000 0.215 580 A C 1.967 179.485 177.584 -0.110 0.000 1.176 580 A CA 0.802 52.803 52.037 -0.060 0.000 0.632 580 A CB -0.111 18.861 19.000 -0.046 0.000 0.819 580 A HN 0.025 nan 8.150 nan 0.000 0.445 581 R N -0.309 120.135 120.500 -0.093 0.000 2.092 581 R HA -0.086 4.254 4.340 0.001 0.000 0.231 581 R C 1.721 177.932 176.300 -0.148 0.000 1.119 581 R CA 1.259 57.282 56.100 -0.130 0.000 0.970 581 R CB -0.165 30.112 30.300 -0.039 0.000 0.864 581 R HN 0.418 nan 8.270 nan 0.000 0.440 582 E N 0.797 120.946 120.200 -0.084 0.000 2.150 582 E HA -0.127 4.223 4.350 0.001 0.000 0.193 582 E C 1.665 178.230 176.600 -0.059 0.000 0.985 582 E CA 1.154 57.515 56.400 -0.065 0.000 0.814 582 E CB 0.032 29.709 29.700 -0.039 0.000 0.752 582 E HN 0.319 nan 8.360 nan 0.000 0.466 583 K N 0.162 120.539 120.400 -0.038 0.000 2.116 583 K HA 0.088 4.408 4.320 0.001 0.000 0.203 583 K C 2.271 178.907 176.600 0.060 0.000 1.052 583 K CA 0.401 56.741 56.287 0.088 0.000 0.952 583 K CB 0.014 32.565 32.500 0.084 0.000 0.729 583 K HN 0.069 nan 8.250 nan 0.000 0.446 584 L N 0.988 122.073 121.223 -0.231 0.000 2.156 584 L HA -0.127 4.214 4.340 0.001 0.000 0.208 584 L C 2.177 178.759 176.870 -0.480 0.000 1.095 584 L CA 1.190 55.702 54.840 -0.546 0.000 0.770 584 L CB -0.192 41.086 42.059 -1.301 0.000 0.914 584 L HN 0.079 nan 8.230 nan 0.000 0.439 585 K N -0.017 120.192 120.400 -0.318 0.000 2.217 585 K HA -0.159 4.161 4.320 0.001 0.000 0.202 585 K C 2.120 178.693 176.600 -0.045 0.000 1.051 585 K CA 0.808 57.056 56.287 -0.064 0.000 0.952 585 K CB 0.094 32.584 32.500 -0.017 0.000 0.736 585 K HN 0.184 nan 8.250 nan 0.000 0.453 586 K N 0.411 120.754 120.400 -0.096 0.000 2.021 586 K HA -0.062 4.258 4.320 0.001 0.000 0.205 586 K C 1.749 178.194 176.600 -0.259 0.000 1.047 586 K CA 1.157 57.321 56.287 -0.205 0.000 0.943 586 K CB -0.044 32.277 32.500 -0.299 0.000 0.725 586 K HN -0.039 nan 8.250 nan 0.000 0.439 587 F N 1.362 121.258 119.950 -0.091 0.000 2.259 587 F HA 0.086 4.613 4.527 0.001 0.000 0.298 587 F C 0.343 176.132 175.800 -0.019 0.000 1.088 587 F CA 0.811 58.769 58.000 -0.070 0.000 1.358 587 F CB 0.020 38.982 39.000 -0.063 0.000 1.040 587 F HN -0.004 nan 8.300 nan 0.000 0.505 588 K N -0.119 120.396 120.400 0.192 0.000 3.451 588 K HA -0.186 4.134 4.320 0.001 0.000 0.273 588 K C -2.583 174.182 176.600 0.274 0.000 0.944 588 K CA -0.256 56.187 56.287 0.260 0.000 0.734 588 K CB -1.827 30.846 32.500 0.289 0.000 1.437 588 K HN 0.166 nan 8.250 nan 0.000 0.454 589 P HA -0.068 nan 4.420 nan 0.000 0.267 589 P C 1.045 178.408 177.300 0.104 0.000 1.200 589 P CA 0.131 63.315 63.100 0.141 0.000 0.772 589 P CB 0.391 32.150 31.700 0.099 0.000 0.855 590 I N -0.766 119.810 120.570 0.011 0.000 3.783 590 I HA 0.165 4.335 4.170 0.001 0.000 0.310 590 I C 0.266 176.361 176.117 -0.035 0.000 1.274 590 I CA 0.195 61.459 61.300 -0.060 0.000 1.294 590 I CB -0.109 37.763 38.000 -0.214 0.000 1.051 590 I HN 0.279 nan 8.210 nan 0.000 0.435 591 T N -2.828 111.723 114.554 -0.005 0.000 2.864 591 T HA 0.440 4.791 4.350 0.001 0.000 0.299 591 T C 0.580 175.309 174.700 0.048 0.000 1.166 591 T CA -0.501 61.618 62.100 0.031 0.000 1.007 591 T CB 2.100 70.998 68.868 0.049 0.000 1.219 591 T HN -0.185 nan 8.240 nan 0.000 0.506 592 V N 1.477 121.425 119.914 0.056 0.000 2.667 592 V HA 0.091 4.212 4.120 0.001 0.000 0.252 592 V C 2.787 178.906 176.094 0.043 0.000 1.065 592 V CA 2.212 64.546 62.300 0.057 0.000 1.083 592 V CB -1.285 30.574 31.823 0.059 0.000 0.692 592 V HN 1.093 nan 8.190 nan 0.000 0.468 593 G N -0.914 107.914 108.800 0.047 0.000 2.421 593 G HA2 -0.318 3.642 3.960 0.001 0.000 0.216 593 G HA3 -0.318 3.642 3.960 0.001 0.000 0.216 593 G C 1.527 176.444 174.900 0.028 0.000 1.171 593 G CA 0.937 46.064 45.100 0.045 0.000 0.775 593 G HN 0.509 nan 8.290 nan 0.000 0.543 594 Q N 0.158 119.973 119.800 0.025 0.000 2.119 594 Q HA 0.016 4.357 4.340 0.001 0.000 0.201 594 Q C 2.799 178.779 176.000 -0.033 0.000 0.972 594 Q CA 1.324 57.127 55.803 0.001 0.000 0.847 594 Q CB -0.277 28.461 28.738 -0.000 0.000 0.903 594 Q HN 0.400 nan 8.270 nan 0.000 0.433 595 A N 0.851 123.663 122.820 -0.012 0.000 1.902 595 A HA -0.184 4.136 4.320 0.001 0.000 0.217 595 A C 2.151 179.697 177.584 -0.063 0.000 1.181 595 A CA 1.882 53.899 52.037 -0.033 0.000 0.623 595 A CB -0.788 18.227 19.000 0.024 0.000 0.818 595 A HN 0.581 nan 8.150 nan 0.000 0.443 596 S N -1.279 114.403 115.700 -0.031 0.000 2.603 596 S HA 0.001 4.472 4.470 0.001 0.000 0.229 596 S C 1.620 176.188 174.600 -0.053 0.000 0.972 596 S CA 0.940 59.121 58.200 -0.033 0.000 0.935 596 S CB -0.269 62.928 63.200 -0.005 0.000 0.769 596 S HN 0.569 nan 8.310 nan 0.000 0.536 597 R N -0.140 120.315 120.500 -0.076 0.000 2.312 597 R HA 0.432 4.773 4.340 0.001 0.000 0.205 597 R C -0.088 176.112 176.300 -0.166 0.000 0.904 597 R CA -0.148 55.899 56.100 -0.088 0.000 1.052 597 R CB 0.117 30.381 30.300 -0.061 0.000 1.014 597 R HN 0.443 nan 8.270 nan 0.000 0.503 598 I N 1.777 122.198 120.570 -0.249 0.000 2.556 598 I HA -0.060 4.110 4.170 0.001 0.000 0.284 598 I C 0.114 176.071 176.117 -0.267 0.000 1.114 598 I CA -0.113 60.928 61.300 -0.432 0.000 1.418 598 I CB 0.592 38.249 38.000 -0.571 0.000 1.394 598 I HN 0.007 nan 8.210 nan 0.000 0.552 599 D N 4.739 124.996 120.400 -0.238 0.000 2.417 599 D HA 0.314 4.955 4.640 0.001 0.000 0.250 599 D C 0.900 177.148 176.300 -0.086 0.000 1.166 599 D CA 1.461 55.393 54.000 -0.113 0.000 0.881 599 D CB 0.649 41.413 40.800 -0.059 0.000 1.164 599 D HN 0.767 nan 8.370 nan 0.000 0.467 600 G N 3.901 112.665 108.800 -0.059 0.000 2.313 600 G HA2 -0.217 3.743 3.960 0.001 0.000 0.215 600 G HA3 -0.217 3.743 3.960 0.001 0.000 0.215 600 G C 0.357 175.230 174.900 -0.046 0.000 1.023 600 G CA -0.142 44.934 45.100 -0.040 0.000 0.626 600 G HN 0.547 nan 8.290 nan 0.000 0.503 601 I N 3.480 124.008 120.570 -0.069 0.000 2.683 601 I HA 0.237 4.408 4.170 0.001 0.000 0.286 601 I C 1.477 177.570 176.117 -0.039 0.000 1.175 601 I CA 1.095 62.358 61.300 -0.061 0.000 1.429 601 I CB 0.284 38.235 38.000 -0.082 0.000 1.371 601 I HN 0.479 nan 8.210 nan 0.000 0.569 602 T N 4.497 119.035 114.554 -0.026 0.000 2.922 602 T HA 0.354 4.704 4.350 0.001 0.000 0.285 602 T C -1.798 172.897 174.700 -0.008 0.000 1.005 602 T CA -1.825 60.266 62.100 -0.015 0.000 1.061 602 T CB 1.605 70.467 68.868 -0.009 0.000 1.007 602 T HN 0.296 nan 8.240 nan 0.000 0.502 603 P HA -0.057 nan 4.420 nan 0.000 0.218 603 P C 1.526 178.831 177.300 0.009 0.000 1.146 603 P CA 1.234 64.336 63.100 0.003 0.000 0.813 603 P CB -0.166 31.536 31.700 0.003 0.000 0.778 604 A N -0.053 122.771 122.820 0.008 0.000 1.898 604 A HA -0.048 4.273 4.320 0.001 0.000 0.216 604 A C 2.308 179.902 177.584 0.017 0.000 1.181 604 A CA 1.822 53.867 52.037 0.013 0.000 0.620 604 A CB -1.519 17.487 19.000 0.010 0.000 0.819 604 A HN 0.189 nan 8.150 nan 0.000 0.442 605 A N 0.091 122.917 122.820 0.011 0.000 1.933 605 A HA -0.095 4.225 4.320 0.001 0.000 0.218 605 A C 2.079 179.680 177.584 0.028 0.000 1.175 605 A CA 1.541 53.587 52.037 0.014 0.000 0.628 605 A CB -0.641 18.356 19.000 -0.004 0.000 0.814 605 A HN 0.509 nan 8.150 nan 0.000 0.444 606 I N -0.480 120.104 120.570 0.023 0.000 2.286 606 I HA -0.211 3.959 4.170 0.001 0.000 0.248 606 I C 2.511 178.655 176.117 0.046 0.000 1.115 606 I CA 1.648 62.969 61.300 0.034 0.000 1.392 606 I CB -0.615 37.399 38.000 0.023 0.000 1.065 606 I HN 0.249 nan 8.210 nan 0.000 0.418 607 T N 0.809 115.386 114.554 0.039 0.000 2.737 607 T HA -0.118 4.233 4.350 0.001 0.000 0.265 607 T C 2.153 176.888 174.700 0.058 0.000 1.038 607 T CA 1.388 63.513 62.100 0.043 0.000 1.144 607 T CB -0.355 68.533 68.868 0.033 0.000 0.866 607 T HN 0.461 nan 8.240 nan 0.000 0.434 608 A N 1.459 124.314 122.820 0.058 0.000 1.917 608 A HA -0.097 4.224 4.320 0.001 0.000 0.219 608 A C 2.252 179.904 177.584 0.113 0.000 1.182 608 A CA 1.571 53.653 52.037 0.076 0.000 0.633 608 A CB -0.886 18.150 19.000 0.060 0.000 0.819 608 A HN 0.408 nan 8.150 nan 0.000 0.448 609 L N -0.531 120.754 121.223 0.104 0.000 2.093 609 L HA -0.040 4.301 4.340 0.001 0.000 0.208 609 L C 2.244 179.205 176.870 0.151 0.000 1.085 609 L CA 1.532 56.453 54.840 0.134 0.000 0.755 609 L CB -0.456 41.678 42.059 0.124 0.000 0.904 609 L HN 0.402 nan 8.230 nan 0.000 0.435 610 L N -1.899 119.387 121.223 0.105 0.000 2.056 610 L HA -0.174 4.167 4.340 0.001 0.000 0.207 610 L C 2.401 179.320 176.870 0.081 0.000 1.078 610 L CA 0.846 55.736 54.840 0.084 0.000 0.749 610 L CB -0.505 41.589 42.059 0.058 0.000 0.901 610 L HN 0.099 nan 8.230 nan 0.000 0.433 611 V N -0.911 119.055 119.914 0.087 0.000 2.295 611 V HA -0.349 3.771 4.120 0.001 0.000 0.246 611 V C 2.212 178.354 176.094 0.080 0.000 1.049 611 V CA 1.940 64.282 62.300 0.071 0.000 1.024 611 V CB -0.686 31.180 31.823 0.072 0.000 0.648 611 V HN 0.414 nan 8.190 nan 0.000 0.447 612 Y N 0.473 120.780 120.300 0.012 0.000 2.256 612 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 612 Y C 1.984 177.881 175.900 -0.005 0.000 1.155 612 Y CA 1.544 59.646 58.100 0.004 0.000 1.203 612 Y CB -0.111 38.352 38.460 0.005 0.000 0.980 612 Y HN 0.178 nan 8.280 nan 0.000 0.530 613 L N -0.045 121.232 121.223 0.090 0.000 2.627 613 L HA 0.178 4.518 4.340 0.001 0.000 0.233 613 L C 1.298 178.144 176.870 -0.041 0.000 1.144 613 L CA 0.532 55.381 54.840 0.016 0.000 0.892 613 L CB -0.809 41.301 42.059 0.084 0.000 1.039 613 L HN 0.466 nan 8.230 nan 0.000 0.442 614 G N 0.621 109.387 108.800 -0.056 0.000 2.298 614 G HA2 -0.216 3.745 3.960 0.001 0.000 0.287 614 G HA3 -0.216 3.745 3.960 0.001 0.000 0.287 614 G C 0.091 174.982 174.900 -0.014 0.000 1.075 614 G CA 0.026 45.097 45.100 -0.047 0.000 0.960 614 G HN 0.188 nan 8.290 nan 0.000 0.502 615 K N 0.000 120.403 120.400 0.005 0.000 2.780 615 K HA 0.000 4.320 4.320 0.001 0.000 0.191 615 K CA 0.000 56.295 56.287 0.013 0.000 0.838 615 K CB 0.000 32.515 32.500 0.026 0.000 1.064 615 K HN 0.000 nan 8.250 nan 0.000 0.543