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 2py5_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRKMYSCAFE TTTKVEDCRV WAYGYMNIED HSEYKIGNSL DEFMAWVLKV DATA SEQUENCE QADLYFHNLK FAGAFIINWL ERNGFKWSAD GLPNTYNTII SRMGQWYMID DATA SEQUENCE ICLGYKGKRK IHTVIYDSLK KLPFPVKKIA KDFKLTVLKG DIDYHKERPV DATA SEQUENCE GYKITPEEYA YIKNDIQIIA EALLIQFKQG LDRMTAGSDS LKGFKDIITT DATA SEQUENCE KKFKKVFPTL SLGLDKEVRY AYRGGFTWLN DRFKEKEIGE GMVFDVNSLY DATA SEQUENCE PAQMYSRLLP YGEPIVFEGK YVWDEDYPLH IQHIRCEFEL KEGYIPTIQI DATA SEQUENCE XXXXXXXXXE YLKSSGGEIA DLWLSNVDLE LMKEHYDLYN VEYISGLKFK DATA SEQUENCE ATTGLFKDFI DKWTYIKTTS EGAIKQLAKL MLNSLYGKFA SNPDVTGKVP DATA SEQUENCE YLKENGALGF RLGEEETKDP VYTPMGVFIT AWARYTTITA AQACYDRIIY DATA SEQUENCE CDTDSIHLTG TEIPDVIKDI VDPKKLGYWA HESTFKRAKY LRQKTYIQDI DATA SEQUENCE YMKEVDGKLV EGSPDDYTDI KFSVKCAGMT DKIKKEVTFE NFKVGFSRKM DATA SEQUENCE KPKPVQVPGG VVLVDDTFTI K 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.317 177.300 0.029 0.000 1.155 5 P CA 0.000 63.121 63.100 0.035 0.000 0.800 5 P CB 0.000 31.725 31.700 0.042 0.000 0.726 6 R N 0.382 120.897 120.500 0.025 0.000 2.744 6 R HA 0.572 4.911 4.340 -0.002 0.000 0.279 6 R C -0.328 175.976 176.300 0.007 0.000 0.977 6 R CA -0.835 55.276 56.100 0.019 0.000 0.906 6 R CB 2.371 32.687 30.300 0.026 0.000 1.197 6 R HN -0.114 nan 8.270 nan 0.000 0.463 7 K N 1.894 122.305 120.400 0.019 0.000 2.219 7 K HA 0.271 4.590 4.320 -0.002 0.000 0.258 7 K C -0.213 176.393 176.600 0.009 0.000 1.008 7 K CA 0.283 56.566 56.287 -0.008 0.000 0.928 7 K CB 0.705 33.250 32.500 0.076 0.000 0.983 7 K HN 0.336 nan 8.250 nan 0.000 0.484 8 M N 2.236 121.755 119.600 -0.134 0.000 2.326 8 M HA 0.330 4.809 4.480 -0.002 0.000 0.306 8 M C -1.482 174.719 176.300 -0.165 0.000 1.054 8 M CA -0.664 54.629 55.300 -0.012 0.000 0.922 8 M CB 1.478 34.029 32.600 -0.083 0.000 1.632 8 M HN 0.409 nan 8.290 nan 0.000 0.436 9 Y N 0.070 120.500 120.300 0.215 0.000 2.425 9 Y HA 0.485 5.034 4.550 -0.002 0.000 0.344 9 Y C 0.083 176.109 175.900 0.211 0.000 0.969 9 Y CA -0.764 57.474 58.100 0.230 0.000 1.052 9 Y CB 2.309 40.966 38.460 0.329 0.000 1.215 9 Y HN 0.563 nan 8.280 nan 0.000 0.451 10 S N 2.452 118.298 115.700 0.243 0.000 2.475 10 S HA 0.667 5.136 4.470 -0.002 0.000 0.281 10 S C -0.835 173.757 174.600 -0.013 0.000 1.198 10 S CA -0.268 57.982 58.200 0.082 0.000 1.063 10 S CB -0.306 62.876 63.200 -0.030 0.000 0.972 10 S HN 0.706 nan 8.310 nan 0.000 0.486 11 C N 3.544 122.676 119.300 -0.281 0.000 2.779 11 C HA 1.023 5.482 4.460 -0.002 0.000 0.314 11 C C 0.165 174.696 174.990 -0.765 0.000 1.231 11 C CA -0.552 58.100 59.018 -0.611 0.000 1.652 11 C CB 0.960 28.000 27.740 -1.167 0.000 2.198 11 C HN 1.070 nan 8.230 nan 0.000 0.483 12 A N 0.972 123.458 122.820 -0.557 0.000 2.594 12 A HA 0.889 5.207 4.320 -0.002 0.000 0.295 12 A C -1.477 176.014 177.584 -0.155 0.000 1.071 12 A CA -0.375 51.492 52.037 -0.283 0.000 0.685 12 A CB 0.855 19.735 19.000 -0.199 0.000 1.285 12 A HN 0.739 nan 8.150 nan 0.000 0.405 13 F N 0.874 120.818 119.950 -0.010 0.000 2.522 13 F HA 0.541 5.067 4.527 -0.002 0.000 0.324 13 F C 0.212 175.836 175.800 -0.295 0.000 1.077 13 F CA -0.845 57.024 58.000 -0.218 0.000 0.944 13 F CB 2.050 40.868 39.000 -0.304 0.000 1.175 13 F HN 0.457 nan 8.300 nan 0.000 0.468 14 E N 1.579 121.571 120.200 -0.347 0.000 2.179 14 E HA 0.396 4.745 4.350 -0.002 0.000 0.275 14 E C -0.591 175.564 176.600 -0.741 0.000 0.945 14 E CA -0.460 55.574 56.400 -0.610 0.000 0.792 14 E CB 2.061 31.018 29.700 -1.238 0.000 1.125 14 E HN 0.675 nan 8.360 nan 0.000 0.397 15 T N -1.747 112.665 114.554 -0.236 0.000 2.906 15 T HA 0.526 4.875 4.350 -0.002 0.000 0.295 15 T C 0.273 175.191 174.700 0.363 0.000 1.061 15 T CA -0.898 61.179 62.100 -0.037 0.000 1.000 15 T CB 1.433 70.157 68.868 -0.240 0.000 1.103 15 T HN 0.364 nan 8.240 nan 0.000 0.486 16 T N -0.834 113.939 114.554 0.365 0.000 2.828 16 T HA 0.421 4.770 4.350 -0.002 0.000 0.290 16 T C 1.094 175.946 174.700 0.253 0.000 1.019 16 T CA 0.103 62.372 62.100 0.282 0.000 1.031 16 T CB 0.652 69.639 68.868 0.199 0.000 1.001 16 T HN 1.099 nan 8.240 nan 0.000 0.531 17 T N -2.080 112.603 114.554 0.215 0.000 3.228 17 T HA 0.264 4.613 4.350 -0.002 0.000 0.278 17 T C 0.070 174.882 174.700 0.186 0.000 1.014 17 T CA -0.898 61.347 62.100 0.242 0.000 0.904 17 T CB -0.220 68.868 68.868 0.367 0.000 1.110 17 T HN 0.742 nan 8.240 nan 0.000 0.541 18 K N 1.583 122.067 120.400 0.140 0.000 2.206 18 K HA 0.468 4.787 4.320 -0.002 0.000 0.264 18 K C 1.353 178.001 176.600 0.080 0.000 0.967 18 K CA -0.594 55.749 56.287 0.094 0.000 0.844 18 K CB 2.308 34.850 32.500 0.069 0.000 1.099 18 K HN 0.022 nan 8.250 nan 0.000 0.441 19 V N -0.381 119.569 119.914 0.059 0.000 2.594 19 V HA -0.198 3.920 4.120 -0.002 0.000 0.253 19 V C 1.343 177.454 176.094 0.029 0.000 1.069 19 V CA 1.248 63.572 62.300 0.041 0.000 1.082 19 V CB -0.772 31.069 31.823 0.030 0.000 0.680 19 V HN 0.776 nan 8.190 nan 0.000 0.469 20 E N 0.502 120.720 120.200 0.031 0.000 2.489 20 E HA 0.075 4.424 4.350 -0.002 0.000 0.193 20 E C 0.108 176.728 176.600 0.032 0.000 1.057 20 E CA 0.706 57.121 56.400 0.025 0.000 0.866 20 E CB 0.182 29.894 29.700 0.021 0.000 0.916 20 E HN 0.701 nan 8.360 nan 0.000 0.500 21 D N 0.466 120.895 120.400 0.048 0.000 2.752 21 D HA 0.037 4.675 4.640 -0.002 0.000 0.242 21 D C -1.877 174.480 176.300 0.095 0.000 1.295 21 D CA -0.422 53.615 54.000 0.062 0.000 0.846 21 D CB 0.116 40.948 40.800 0.054 0.000 1.454 21 D HN -0.014 nan 8.370 nan 0.000 0.535 22 C N 5.368 124.729 119.300 0.100 0.000 2.251 22 C HA 0.905 5.363 4.460 -0.002 0.000 0.323 22 C C -0.368 174.760 174.990 0.229 0.000 1.241 22 C CA -0.264 58.851 59.018 0.162 0.000 1.601 22 C CB -0.895 26.896 27.740 0.085 0.000 2.251 22 C HN 0.665 nan 8.230 nan 0.000 0.488 23 R N 3.835 124.518 120.500 0.304 0.000 2.716 23 R HA 0.614 4.953 4.340 -0.002 0.000 0.271 23 R C -1.959 174.412 176.300 0.120 0.000 1.028 23 R CA -0.826 55.434 56.100 0.267 0.000 0.883 23 R CB 0.769 31.172 30.300 0.172 0.000 1.250 23 R HN 0.297 nan 8.270 nan 0.000 0.465 24 V N 3.022 122.892 119.914 -0.075 0.000 2.479 24 V HA 0.054 4.173 4.120 -0.002 0.000 0.281 24 V C 0.774 176.840 176.094 -0.047 0.000 1.031 24 V CA 0.028 62.136 62.300 -0.320 0.000 1.038 24 V CB 0.395 31.839 31.823 -0.631 0.000 0.981 24 V HN 0.882 nan 8.190 nan 0.000 0.478 25 W N 3.935 125.194 121.300 -0.068 0.000 3.107 25 W HA 0.685 5.343 4.660 -0.002 0.000 0.293 25 W C -0.004 176.547 176.519 0.054 0.000 1.239 25 W CA 0.304 57.662 57.345 0.022 0.000 1.653 25 W CB 0.285 29.758 29.460 0.022 0.000 1.068 25 W HN 0.590 nan 8.180 nan 0.000 0.615 26 A N 1.404 123.952 122.820 -0.455 0.000 2.574 26 A HA 0.647 4.966 4.320 -0.002 0.000 0.297 26 A C -1.967 175.453 177.584 -0.273 0.000 1.062 26 A CA -0.700 51.101 52.037 -0.392 0.000 0.686 26 A CB 0.931 19.532 19.000 -0.666 0.000 1.285 26 A HN 0.369 nan 8.150 nan 0.000 0.403 27 Y N -0.533 119.645 120.300 -0.204 0.000 2.576 27 Y HA 0.897 5.446 4.550 -0.002 0.000 0.346 27 Y C 0.026 175.802 175.900 -0.205 0.000 1.018 27 Y CA -0.973 57.033 58.100 -0.157 0.000 1.050 27 Y CB 1.487 39.825 38.460 -0.203 0.000 1.280 27 Y HN 1.145 nan 8.280 nan 0.000 0.474 28 G N 1.242 110.004 108.800 -0.065 0.000 2.682 28 G HA2 0.546 4.505 3.960 -0.002 0.000 0.300 28 G HA3 0.546 4.505 3.960 -0.002 0.000 0.300 28 G C -2.390 172.514 174.900 0.008 0.000 1.391 28 G CA -0.991 44.010 45.100 -0.164 0.000 0.990 28 G HN 0.999 nan 8.290 nan 0.000 0.501 29 Y N -0.521 119.776 120.300 -0.004 0.000 2.512 29 Y HA 0.860 5.409 4.550 -0.002 0.000 0.348 29 Y C -0.685 175.278 175.900 0.104 0.000 0.990 29 Y CA -2.125 55.976 58.100 0.001 0.000 1.033 29 Y CB 2.281 40.629 38.460 -0.188 0.000 1.259 29 Y HN 0.643 nan 8.280 nan 0.000 0.461 30 M N 3.958 123.807 119.600 0.416 0.000 2.324 30 M HA 0.377 4.856 4.480 -0.002 0.000 0.288 30 M C -1.700 174.804 176.300 0.340 0.000 1.097 30 M CA -0.716 54.795 55.300 0.352 0.000 0.928 30 M CB 1.776 34.427 32.600 0.085 0.000 1.648 30 M HN 0.913 nan 8.290 nan 0.000 0.460 31 N N 4.111 122.950 118.700 0.232 0.000 2.452 31 N HA 0.110 4.849 4.740 -0.002 0.000 0.266 31 N C 0.582 176.094 175.510 0.002 0.000 1.209 31 N CA 0.413 53.346 53.050 -0.195 0.000 0.929 31 N CB 0.486 38.872 38.487 -0.168 0.000 1.063 31 N HN 0.829 nan 8.380 nan 0.000 0.472 32 I N 2.664 123.185 120.570 -0.081 0.000 2.493 32 I HA -0.195 3.973 4.170 -0.002 0.000 0.254 32 I C 1.412 177.558 176.117 0.048 0.000 1.160 32 I CA 1.117 62.441 61.300 0.041 0.000 1.445 32 I CB 0.050 37.992 38.000 -0.096 0.000 1.086 32 I HN 0.620 nan 8.210 nan 0.000 0.433 33 E N -0.490 119.650 120.200 -0.099 0.000 2.452 33 E HA -0.033 4.315 4.350 -0.002 0.000 0.197 33 E C -0.059 176.427 176.600 -0.189 0.000 1.022 33 E CA 0.160 56.469 56.400 -0.151 0.000 0.890 33 E CB 0.363 29.984 29.700 -0.132 0.000 0.918 33 E HN 0.176 nan 8.360 nan 0.000 0.496 34 D N -0.312 120.010 120.400 -0.130 0.000 2.364 34 D HA 0.090 4.729 4.640 -0.002 0.000 0.251 34 D C -0.146 176.186 176.300 0.053 0.000 1.282 34 D CA -0.347 53.602 54.000 -0.085 0.000 0.927 34 D CB 0.026 40.812 40.800 -0.024 0.000 1.267 34 D HN 0.053 nan 8.370 nan 0.000 0.531 35 H N 0.468 119.550 119.070 0.019 0.000 2.561 35 H HA -0.027 4.527 4.556 -0.002 0.000 0.278 35 H C 1.911 177.302 175.328 0.105 0.000 1.014 35 H CA 0.874 56.941 56.048 0.032 0.000 1.211 35 H CB 0.544 30.298 29.762 -0.013 0.000 1.365 35 H HN 0.310 nan 8.280 nan 0.000 0.594 36 S N 0.256 116.083 115.700 0.211 0.000 2.489 36 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 36 S C 0.872 175.625 174.600 0.255 0.000 0.995 36 S CA 0.012 58.351 58.200 0.231 0.000 0.934 36 S CB 0.204 63.480 63.200 0.127 0.000 0.771 36 S HN 0.408 nan 8.310 nan 0.000 0.522 37 E N 0.705 121.045 120.200 0.232 0.000 2.081 37 E HA 0.444 4.792 4.350 -0.002 0.000 0.281 37 E C -1.197 175.596 176.600 0.322 0.000 0.986 37 E CA -0.817 55.709 56.400 0.209 0.000 0.796 37 E CB 0.553 30.382 29.700 0.215 0.000 1.085 37 E HN 0.621 nan 8.360 nan 0.000 0.398 38 Y N 1.692 122.032 120.300 0.066 0.000 2.677 38 Y HA 0.613 5.161 4.550 -0.002 0.000 0.334 38 Y C -1.873 173.831 175.900 -0.326 0.000 1.196 38 Y CA -1.375 56.667 58.100 -0.095 0.000 1.059 38 Y CB 1.056 39.456 38.460 -0.101 0.000 1.315 38 Y HN 0.283 nan 8.280 nan 0.000 0.455 39 K N 1.970 122.010 120.400 -0.600 0.000 2.557 39 K HA 0.707 5.026 4.320 -0.002 0.000 0.257 39 K C -2.558 173.686 176.600 -0.594 0.000 0.933 39 K CA -0.376 55.504 56.287 -0.678 0.000 0.820 39 K CB 1.764 33.731 32.500 -0.887 0.000 1.330 39 K HN 0.870 nan 8.250 nan 0.000 0.432 40 I N 3.071 123.367 120.570 -0.457 0.000 2.498 40 I HA 0.749 4.917 4.170 -0.002 0.000 0.290 40 I C 0.042 175.785 176.117 -0.623 0.000 1.032 40 I CA -0.803 60.120 61.300 -0.629 0.000 1.073 40 I CB 2.357 39.923 38.000 -0.723 0.000 1.251 40 I HN 0.820 nan 8.210 nan 0.000 0.426 41 G N 3.033 111.152 108.800 -1.135 0.000 2.727 41 G HA2 0.300 4.258 3.960 -0.002 0.000 0.289 41 G HA3 0.300 4.258 3.960 -0.002 0.000 0.289 41 G C -0.810 173.834 174.900 -0.427 0.000 1.418 41 G CA -0.496 44.179 45.100 -0.708 0.000 0.818 41 G HN 0.612 nan 8.290 nan 0.000 0.486 42 N N -1.338 117.352 118.700 -0.017 0.000 2.282 42 N HA 0.229 4.967 4.740 -0.002 0.000 0.240 42 N C -0.406 175.225 175.510 0.202 0.000 1.182 42 N CA -0.198 52.927 53.050 0.126 0.000 0.874 42 N CB 1.262 39.854 38.487 0.175 0.000 1.126 42 N HN 0.396 nan 8.380 nan 0.000 0.516 43 S N 0.466 116.345 115.700 0.298 0.000 2.733 43 S HA 0.330 4.799 4.470 -0.002 0.000 0.294 43 S C 0.381 175.105 174.600 0.207 0.000 1.149 43 S CA -0.718 57.627 58.200 0.240 0.000 1.034 43 S CB 0.716 64.049 63.200 0.221 0.000 1.015 43 S HN 0.120 nan 8.310 nan 0.000 0.486 44 L N 4.579 125.846 121.223 0.072 0.000 2.083 44 L HA 0.070 4.409 4.340 -0.002 0.000 0.209 44 L C 1.659 178.473 176.870 -0.093 0.000 1.083 44 L CA 2.167 56.962 54.840 -0.075 0.000 0.752 44 L CB -0.625 41.360 42.059 -0.123 0.000 0.899 44 L HN 0.707 nan 8.230 nan 0.000 0.433 45 D N -0.300 120.151 120.400 0.086 0.000 2.116 45 D HA -0.263 4.375 4.640 -0.002 0.000 0.193 45 D C 2.064 178.384 176.300 0.033 0.000 0.998 45 D CA 1.631 55.733 54.000 0.172 0.000 0.836 45 D CB -0.032 40.936 40.800 0.280 0.000 0.951 45 D HN 0.572 nan 8.370 nan 0.000 0.449 46 E N -0.730 119.511 120.200 0.069 0.000 2.051 46 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 46 E C 2.043 178.598 176.600 -0.076 0.000 0.991 46 E CA 0.562 57.001 56.400 0.065 0.000 0.799 46 E CB -0.216 29.600 29.700 0.193 0.000 0.748 46 E HN 0.212 nan 8.360 nan 0.000 0.449 47 F N 0.831 120.501 119.950 -0.466 0.000 2.095 47 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 47 F C 2.119 177.745 175.800 -0.289 0.000 1.104 47 F CA 1.485 59.094 58.000 -0.651 0.000 1.232 47 F CB -0.099 38.391 39.000 -0.851 0.000 0.987 47 F HN 0.083 nan 8.300 nan 0.000 0.475 48 M N 0.211 119.516 119.600 -0.491 0.000 2.254 48 M HA -0.037 4.441 4.480 -0.002 0.000 0.265 48 M C 2.524 178.468 176.300 -0.593 0.000 1.066 48 M CA 1.349 56.145 55.300 -0.839 0.000 1.123 48 M CB -1.951 29.537 32.600 -1.854 0.000 1.388 48 M HN 0.321 nan 8.290 nan 0.000 0.425 49 A N -0.584 122.049 122.820 -0.311 0.000 1.908 49 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 49 A C 2.062 179.565 177.584 -0.135 0.000 1.181 49 A CA 1.773 53.747 52.037 -0.105 0.000 0.627 49 A CB -1.291 17.719 19.000 0.017 0.000 0.818 49 A HN 0.691 nan 8.150 nan 0.000 0.445 50 W N 0.625 121.703 121.300 -0.370 0.000 2.355 50 W HA -0.155 4.503 4.660 -0.002 0.000 0.309 50 W C 1.949 178.145 176.519 -0.539 0.000 1.206 50 W CA 2.145 59.234 57.345 -0.425 0.000 1.284 50 W CB -0.521 28.657 29.460 -0.470 0.000 1.145 50 W HN 0.093 nan 8.180 nan 0.000 0.502 51 V N 1.708 121.174 119.914 -0.746 0.000 2.278 51 V HA -0.377 3.742 4.120 -0.002 0.000 0.251 51 V C 2.400 178.096 176.094 -0.662 0.000 1.062 51 V CA 2.286 64.048 62.300 -0.898 0.000 1.038 51 V CB -1.159 30.241 31.823 -0.705 0.000 0.646 51 V HN 0.294 nan 8.190 nan 0.000 0.447 52 L N -0.643 120.310 121.223 -0.450 0.000 2.201 52 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 52 L C 2.485 179.203 176.870 -0.253 0.000 1.105 52 L CA 1.718 56.400 54.840 -0.263 0.000 0.775 52 L CB -0.500 41.513 42.059 -0.077 0.000 0.913 52 L HN 0.329 nan 8.230 nan 0.000 0.440 53 K N -0.349 119.854 120.400 -0.329 0.000 2.211 53 K HA -0.046 4.272 4.320 -0.002 0.000 0.201 53 K C 1.961 178.332 176.600 -0.383 0.000 1.052 53 K CA 0.287 56.406 56.287 -0.279 0.000 0.973 53 K CB 0.382 32.761 32.500 -0.202 0.000 0.766 53 K HN 0.027 nan 8.250 nan 0.000 0.466 54 V N 1.417 120.922 119.914 -0.680 0.000 2.667 54 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 54 V C 0.069 175.891 176.094 -0.452 0.000 1.065 54 V CA 1.378 63.230 62.300 -0.747 0.000 1.083 54 V CB -0.492 30.396 31.823 -1.558 0.000 0.692 54 V HN 0.527 nan 8.190 nan 0.000 0.468 55 Q N -0.559 119.002 119.800 -0.398 0.000 2.452 55 Q HA -0.215 4.124 4.340 -0.002 0.000 0.318 55 Q C -0.031 175.834 176.000 -0.225 0.000 1.386 55 Q CA 0.396 56.043 55.803 -0.259 0.000 0.872 55 Q CB -1.713 26.935 28.738 -0.149 0.000 1.151 55 Q HN 0.830 nan 8.270 nan 0.000 0.417 56 A N 0.027 122.680 122.820 -0.279 0.000 2.507 56 A HA 0.724 5.043 4.320 -0.002 0.000 0.284 56 A C -1.252 176.248 177.584 -0.140 0.000 1.281 56 A CA -0.800 51.157 52.037 -0.134 0.000 0.744 56 A CB 1.268 20.279 19.000 0.018 0.000 1.332 56 A HN 0.142 nan 8.150 nan 0.000 0.454 57 D N 1.164 121.574 120.400 0.016 0.000 2.280 57 D HA 0.564 5.203 4.640 -0.002 0.000 0.236 57 D C -0.720 175.663 176.300 0.138 0.000 1.082 57 D CA 0.264 54.294 54.000 0.049 0.000 0.834 57 D CB 1.175 42.108 40.800 0.222 0.000 1.100 57 D HN 0.400 nan 8.370 nan 0.000 0.486 58 L N 1.944 123.174 121.223 0.011 0.000 2.334 58 L HA 0.497 4.836 4.340 -0.002 0.000 0.273 58 L C -0.841 176.031 176.870 0.003 0.000 1.013 58 L CA -1.052 53.870 54.840 0.137 0.000 0.816 58 L CB 1.060 43.211 42.059 0.152 0.000 1.278 58 L HN 0.260 nan 8.230 nan 0.000 0.431 59 Y N 1.161 121.564 120.300 0.171 0.000 2.350 59 Y HA 0.535 5.083 4.550 -0.002 0.000 0.338 59 Y C -0.531 175.367 175.900 -0.002 0.000 0.961 59 Y CA -0.416 57.798 58.100 0.190 0.000 1.100 59 Y CB 1.850 40.418 38.460 0.180 0.000 1.179 59 Y HN 0.250 nan 8.280 nan 0.000 0.454 60 F N 0.903 120.967 119.950 0.190 0.000 2.522 60 F HA 0.355 4.881 4.527 -0.002 0.000 0.324 60 F C -0.098 175.785 175.800 0.139 0.000 1.077 60 F CA -1.054 56.996 58.000 0.084 0.000 0.944 60 F CB 1.268 40.239 39.000 -0.049 0.000 1.175 60 F HN 0.456 nan 8.300 nan 0.000 0.468 61 H N 2.612 121.779 119.070 0.162 0.000 2.652 61 H HA 0.250 4.804 4.556 -0.002 0.000 0.298 61 H C -0.107 175.260 175.328 0.066 0.000 1.076 61 H CA -0.144 55.955 56.048 0.084 0.000 1.360 61 H CB 0.198 29.963 29.762 0.006 0.000 1.421 61 H HN 0.544 nan 8.280 nan 0.000 0.464 62 N N 3.880 122.460 118.700 -0.201 0.000 2.688 62 N HA -0.193 4.545 4.740 -0.002 0.000 0.261 62 N C 0.477 175.947 175.510 -0.066 0.000 1.116 62 N CA 0.419 53.380 53.050 -0.148 0.000 0.689 62 N CB -1.112 37.292 38.487 -0.137 0.000 0.882 62 N HN 0.610 nan 8.380 nan 0.000 0.554 63 L N 1.520 122.716 121.223 -0.045 0.000 2.189 63 L HA -0.109 4.229 4.340 -0.002 0.000 0.214 63 L C 2.227 178.864 176.870 -0.387 0.000 1.097 63 L CA 2.437 57.237 54.840 -0.067 0.000 0.764 63 L CB -0.380 41.740 42.059 0.101 0.000 0.900 63 L HN 0.549 nan 8.230 nan 0.000 0.436 64 K N -1.669 118.361 120.400 -0.617 0.000 2.218 64 K HA -0.259 4.060 4.320 -0.002 0.000 0.205 64 K C 1.963 178.055 176.600 -0.846 0.000 1.046 64 K CA 1.811 57.274 56.287 -1.373 0.000 0.933 64 K CB -0.252 31.739 32.500 -0.848 0.000 0.728 64 K HN 0.411 nan 8.250 nan 0.000 0.454 65 F N 0.290 119.957 119.950 -0.472 0.000 2.138 65 F HA 0.088 4.614 4.527 -0.002 0.000 0.283 65 F C 2.102 177.863 175.800 -0.065 0.000 1.100 65 F CA 1.263 59.137 58.000 -0.210 0.000 1.189 65 F CB -0.634 38.305 39.000 -0.100 0.000 1.060 65 F HN -0.006 nan 8.300 nan 0.000 0.492 66 A N 0.425 123.244 122.820 -0.001 0.000 1.978 66 A HA -0.078 4.240 4.320 -0.002 0.000 0.220 66 A C 2.376 179.843 177.584 -0.195 0.000 1.170 66 A CA 1.708 53.663 52.037 -0.136 0.000 0.636 66 A CB -1.914 16.683 19.000 -0.672 0.000 0.810 66 A HN 0.584 nan 8.150 nan 0.000 0.448 67 G N -0.475 108.134 108.800 -0.318 0.000 2.450 67 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.220 67 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.220 67 G C 1.691 176.599 174.900 0.014 0.000 1.130 67 G CA 1.414 46.437 45.100 -0.128 0.000 0.760 67 G HN 0.818 nan 8.290 nan 0.000 0.557 68 A N 0.340 123.048 122.820 -0.187 0.000 1.933 68 A HA 0.131 4.449 4.320 -0.002 0.000 0.218 68 A C 2.139 179.606 177.584 -0.195 0.000 1.175 68 A CA 1.309 53.263 52.037 -0.139 0.000 0.628 68 A CB -0.484 18.306 19.000 -0.349 0.000 0.814 68 A HN 0.311 nan 8.150 nan 0.000 0.444 69 F N -0.176 119.690 119.950 -0.140 0.000 2.206 69 F HA -0.037 4.489 4.527 -0.002 0.000 0.298 69 F C 2.109 177.917 175.800 0.012 0.000 1.090 69 F CA 1.163 59.109 58.000 -0.090 0.000 1.323 69 F CB -0.346 38.565 39.000 -0.148 0.000 1.028 69 F HN 0.111 nan 8.300 nan 0.000 0.492 70 I N -0.134 120.569 120.570 0.222 0.000 2.179 70 I HA -0.301 3.867 4.170 -0.002 0.000 0.242 70 I C 2.270 178.439 176.117 0.087 0.000 1.088 70 I CA 1.446 62.842 61.300 0.160 0.000 1.357 70 I CB -0.451 37.593 38.000 0.074 0.000 1.051 70 I HN 0.067 nan 8.210 nan 0.000 0.409 71 I N 0.469 121.054 120.570 0.025 0.000 2.315 71 I HA -0.280 3.888 4.170 -0.002 0.000 0.248 71 I C 2.287 178.392 176.117 -0.020 0.000 1.117 71 I CA 1.157 62.410 61.300 -0.078 0.000 1.404 71 I CB -0.587 37.420 38.000 0.013 0.000 1.071 71 I HN 0.314 nan 8.210 nan 0.000 0.419 72 N N 0.137 118.837 118.700 -0.001 0.000 2.094 72 N HA -0.267 4.472 4.740 -0.002 0.000 0.191 72 N C 1.699 177.242 175.510 0.055 0.000 1.023 72 N CA 1.872 54.914 53.050 -0.013 0.000 0.857 72 N CB -0.278 38.165 38.487 -0.073 0.000 1.013 72 N HN 0.456 nan 8.380 nan 0.000 0.426 73 W N 2.027 123.300 121.300 -0.045 0.000 2.379 73 W HA -0.013 4.646 4.660 -0.001 0.000 0.307 73 W C 2.189 178.699 176.519 -0.015 0.000 1.200 73 W CA 0.803 58.137 57.345 -0.018 0.000 1.297 73 W CB -0.468 28.988 29.460 -0.007 0.000 1.140 73 W HN -0.041 nan 8.180 nan 0.000 0.507 74 L N 0.462 121.836 121.223 0.251 0.000 2.012 74 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 74 L C 2.565 179.494 176.870 0.099 0.000 1.073 74 L CA 1.578 56.490 54.840 0.119 0.000 0.748 74 L CB -0.932 41.018 42.059 -0.182 0.000 0.891 74 L HN -0.021 nan 8.230 nan 0.000 0.431 75 E N 0.107 120.345 120.200 0.064 0.000 2.204 75 E HA -0.170 4.178 4.350 -0.002 0.000 0.195 75 E C 2.133 178.727 176.600 -0.010 0.000 0.990 75 E CA 0.963 57.419 56.400 0.094 0.000 0.821 75 E CB -0.043 29.708 29.700 0.084 0.000 0.750 75 E HN 0.502 nan 8.360 nan 0.000 0.477 76 R N 0.247 120.671 120.500 -0.128 0.000 2.300 76 R HA 0.131 4.470 4.340 -0.002 0.000 0.199 76 R C 0.732 176.847 176.300 -0.309 0.000 0.920 76 R CA 0.090 56.069 56.100 -0.201 0.000 1.046 76 R CB 0.345 30.508 30.300 -0.229 0.000 0.984 76 R HN -0.002 nan 8.270 nan 0.000 0.493 77 N N -0.161 118.312 118.700 -0.377 0.000 2.433 77 N HA 0.098 4.836 4.740 -0.002 0.000 0.270 77 N C 0.012 175.470 175.510 -0.087 0.000 1.354 77 N CA 0.432 53.225 53.050 -0.429 0.000 0.889 77 N CB 1.940 39.693 38.487 -1.224 0.000 1.285 77 N HN 0.289 nan 8.380 nan 0.000 0.503 78 G N 0.619 109.388 108.800 -0.052 0.000 2.141 78 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.231 78 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.231 78 G C -0.371 174.398 174.900 -0.217 0.000 0.984 78 G CA -0.297 44.728 45.100 -0.125 0.000 0.660 78 G HN 0.243 nan 8.290 nan 0.000 0.525 79 F N 0.755 120.731 119.950 0.043 0.000 2.469 79 F HA 0.719 5.245 4.527 -0.001 0.000 0.332 79 F C 0.628 176.569 175.800 0.236 0.000 1.103 79 F CA -0.600 57.495 58.000 0.158 0.000 0.979 79 F CB 1.851 40.988 39.000 0.229 0.000 1.137 79 F HN -0.085 nan 8.300 nan 0.000 0.463 80 K N 1.214 121.823 120.400 0.348 0.000 2.400 80 K HA 0.266 4.585 4.320 -0.002 0.000 0.246 80 K C -1.543 175.077 176.600 0.033 0.000 0.995 80 K CA -1.011 55.433 56.287 0.262 0.000 0.840 80 K CB 2.102 34.678 32.500 0.127 0.000 1.293 80 K HN 0.630 nan 8.250 nan 0.000 0.445 81 W N 1.537 122.619 121.300 -0.363 0.000 2.216 81 W HA 0.182 4.840 4.660 -0.003 0.000 0.326 81 W C -0.143 176.183 176.519 -0.321 0.000 1.319 81 W CA 0.914 57.830 57.345 -0.714 0.000 1.213 81 W CB 0.804 29.956 29.460 -0.514 0.000 1.171 81 W HN 0.350 nan 8.180 nan 0.000 0.557 82 S N 3.973 119.099 115.700 -0.957 0.000 2.572 82 S HA 0.560 5.029 4.470 -0.002 0.000 0.274 82 S C 0.256 174.147 174.600 -1.182 0.000 1.150 82 S CA -0.153 57.568 58.200 -0.798 0.000 0.944 82 S CB 1.342 64.332 63.200 -0.351 0.000 1.071 82 S HN 0.815 nan 8.310 nan 0.000 0.479 83 A N 2.744 124.955 122.820 -1.016 0.000 2.206 83 A HA 0.159 4.477 4.320 -0.002 0.000 0.211 83 A C 0.894 178.295 177.584 -0.305 0.000 1.158 83 A CA 0.887 52.554 52.037 -0.618 0.000 0.761 83 A CB -0.215 18.638 19.000 -0.246 0.000 0.801 83 A HN 0.766 nan 8.150 nan 0.000 0.473 84 D N -0.967 119.277 120.400 -0.259 0.000 2.398 84 D HA 0.250 4.888 4.640 -0.002 0.000 0.210 84 D C 1.130 177.377 176.300 -0.089 0.000 1.094 84 D CA 0.850 54.769 54.000 -0.135 0.000 0.839 84 D CB 0.172 40.913 40.800 -0.099 0.000 0.963 84 D HN 0.451 nan 8.370 nan 0.000 0.506 85 G N 1.707 110.440 108.800 -0.113 0.000 2.295 85 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.287 85 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.287 85 G C 0.167 175.117 174.900 0.084 0.000 1.055 85 G CA 0.009 45.100 45.100 -0.014 0.000 0.922 85 G HN 0.298 nan 8.290 nan 0.000 0.503 86 L N -0.119 121.114 121.223 0.016 0.000 2.418 86 L HA 0.380 4.718 4.340 -0.002 0.000 0.265 86 L C -1.508 175.394 176.870 0.053 0.000 1.143 86 L CA -2.256 52.617 54.840 0.055 0.000 0.809 86 L CB 0.567 42.622 42.059 -0.006 0.000 1.124 86 L HN -0.055 nan 8.230 nan 0.000 0.456 87 P HA -0.023 nan 4.420 nan 0.000 0.266 87 P C -0.466 176.806 177.300 -0.047 0.000 1.193 87 P CA 0.278 63.381 63.100 0.005 0.000 0.770 87 P CB 0.149 31.857 31.700 0.013 0.000 0.836 88 N N -1.673 116.977 118.700 -0.083 0.000 2.735 88 N HA -0.153 4.585 4.740 -0.002 0.000 0.248 88 N C -0.290 175.171 175.510 -0.082 0.000 1.083 88 N CA 1.056 53.895 53.050 -0.351 0.000 0.703 88 N CB -1.404 36.782 38.487 -0.501 0.000 1.005 88 N HN 0.653 nan 8.380 nan 0.000 0.550 89 T N -2.813 111.851 114.554 0.183 0.000 2.887 89 T HA 0.699 5.048 4.350 -0.002 0.000 0.292 89 T C -0.709 174.190 174.700 0.331 0.000 1.087 89 T CA -0.914 61.318 62.100 0.220 0.000 1.009 89 T CB 1.934 70.785 68.868 -0.028 0.000 1.203 89 T HN 0.270 nan 8.240 nan 0.000 0.518 90 Y N -0.199 120.144 120.300 0.073 0.000 2.512 90 Y HA 0.837 5.385 4.550 -0.002 0.000 0.348 90 Y C -0.801 174.947 175.900 -0.254 0.000 0.990 90 Y CA -1.250 56.837 58.100 -0.020 0.000 1.033 90 Y CB 1.412 39.900 38.460 0.047 0.000 1.259 90 Y HN 0.806 nan 8.280 nan 0.000 0.461 91 N N 0.670 119.260 118.700 -0.183 0.000 2.404 91 N HA 0.736 5.474 4.740 -0.002 0.000 0.297 91 N C -1.335 174.222 175.510 0.078 0.000 1.163 91 N CA -0.160 52.677 53.050 -0.355 0.000 0.864 91 N CB 2.179 40.510 38.487 -0.259 0.000 1.247 91 N HN 0.976 nan 8.380 nan 0.000 0.510 92 T N -1.020 113.692 114.554 0.264 0.000 2.896 92 T HA 0.603 4.952 4.350 -0.002 0.000 0.297 92 T C -0.431 174.410 174.700 0.235 0.000 1.108 92 T CA -0.741 61.540 62.100 0.302 0.000 1.004 92 T CB 0.617 69.700 68.868 0.358 0.000 1.159 92 T HN 0.339 nan 8.240 nan 0.000 0.499 93 I N 2.098 122.773 120.570 0.176 0.000 2.428 93 I HA 0.439 4.608 4.170 -0.002 0.000 0.279 93 I C -0.921 175.287 176.117 0.152 0.000 1.040 93 I CA -0.672 60.730 61.300 0.169 0.000 1.171 93 I CB 0.740 38.850 38.000 0.184 0.000 1.312 93 I HN 0.513 nan 8.210 nan 0.000 0.470 94 I N 5.193 125.768 120.570 0.008 0.000 2.439 94 I HA 0.228 4.396 4.170 -0.002 0.000 0.285 94 I C 0.551 176.632 176.117 -0.061 0.000 1.021 94 I CA -0.442 60.753 61.300 -0.175 0.000 1.091 94 I CB 2.035 39.667 38.000 -0.615 0.000 1.242 94 I HN 0.536 nan 8.210 nan 0.000 0.439 95 S N 5.221 120.955 115.700 0.058 0.000 2.600 95 S HA 0.169 4.638 4.470 -0.002 0.000 0.265 95 S C 1.313 175.897 174.600 -0.026 0.000 1.325 95 S CA -0.498 57.737 58.200 0.058 0.000 1.002 95 S CB 0.956 64.245 63.200 0.148 0.000 0.921 95 S HN 0.841 nan 8.310 nan 0.000 0.554 96 R N 0.741 121.232 120.500 -0.016 0.000 2.152 96 R HA -0.015 4.323 4.340 -0.002 0.000 0.232 96 R C 1.447 177.727 176.300 -0.032 0.000 1.117 96 R CA 1.364 57.443 56.100 -0.035 0.000 0.981 96 R CB -0.435 29.856 30.300 -0.016 0.000 0.870 96 R HN 0.571 nan 8.270 nan 0.000 0.451 97 M N 0.376 119.974 119.600 -0.003 0.000 2.659 97 M HA 0.206 4.685 4.480 -0.002 0.000 0.243 97 M C 0.987 177.288 176.300 0.002 0.000 1.111 97 M CA 1.051 56.355 55.300 0.007 0.000 1.070 97 M CB -0.003 32.616 32.600 0.031 0.000 1.525 97 M HN 0.654 nan 8.290 nan 0.000 0.517 98 G N 0.509 109.296 108.800 -0.021 0.000 2.141 98 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.231 98 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.231 98 G C -0.034 174.941 174.900 0.125 0.000 0.984 98 G CA -0.315 44.782 45.100 -0.005 0.000 0.660 98 G HN 0.442 nan 8.290 nan 0.000 0.525 99 Q N -0.461 119.393 119.800 0.090 0.000 2.295 99 Q HA 0.385 4.723 4.340 -0.002 0.000 0.259 99 Q C -0.384 175.637 176.000 0.035 0.000 0.976 99 Q CA -0.111 55.711 55.803 0.031 0.000 0.923 99 Q CB 0.757 29.481 28.738 -0.025 0.000 1.185 99 Q HN 0.386 nan 8.270 nan 0.000 0.410 100 W N 2.627 123.761 121.300 -0.277 0.000 2.338 100 W HA 0.228 4.887 4.660 -0.002 0.000 0.307 100 W C 0.279 176.616 176.519 -0.303 0.000 1.167 100 W CA -0.369 56.886 57.345 -0.150 0.000 1.208 100 W CB 0.263 29.689 29.460 -0.057 0.000 1.228 100 W HN 0.659 nan 8.180 nan 0.000 0.499 101 Y N 0.980 121.435 120.300 0.259 0.000 2.526 101 Y HA 0.379 4.928 4.550 -0.002 0.000 0.265 101 Y C 0.667 176.725 175.900 0.263 0.000 1.092 101 Y CA -0.231 58.011 58.100 0.237 0.000 1.277 101 Y CB 0.564 39.130 38.460 0.176 0.000 1.228 101 Y HN 0.231 nan 8.280 nan 0.000 0.507 102 M N 0.481 120.284 119.600 0.338 0.000 2.373 102 M HA 0.424 4.902 4.480 -0.002 0.000 0.290 102 M C -2.505 173.874 176.300 0.132 0.000 1.143 102 M CA -0.312 55.091 55.300 0.172 0.000 0.949 102 M CB 1.944 34.646 32.600 0.170 0.000 1.756 102 M HN -0.039 nan 8.290 nan 0.000 0.494 103 I N 3.280 123.878 120.570 0.047 0.000 2.410 103 I HA 0.353 4.521 4.170 -0.002 0.000 0.286 103 I C -1.102 175.004 176.117 -0.019 0.000 1.009 103 I CA -0.557 60.794 61.300 0.086 0.000 1.111 103 I CB 1.727 39.785 38.000 0.096 0.000 1.262 103 I HN 0.503 nan 8.210 nan 0.000 0.443 104 D N 8.071 128.496 120.400 0.042 0.000 2.441 104 D HA 0.427 5.066 4.640 -0.002 0.000 0.231 104 D C -0.607 175.737 176.300 0.074 0.000 1.073 104 D CA -0.307 53.705 54.000 0.020 0.000 0.850 104 D CB 1.112 41.947 40.800 0.060 0.000 1.062 104 D HN 0.333 nan 8.370 nan 0.000 0.524 105 I N 3.474 124.055 120.570 0.017 0.000 2.297 105 I HA 0.167 4.335 4.170 -0.002 0.000 0.291 105 I C 0.319 176.483 176.117 0.078 0.000 1.033 105 I CA -0.688 60.627 61.300 0.026 0.000 1.253 105 I CB 1.283 39.189 38.000 -0.156 0.000 1.396 105 I HN 0.305 nan 8.210 nan 0.000 0.476 106 C N 7.682 127.066 119.300 0.139 0.000 2.265 106 C HA 0.326 4.784 4.460 -0.002 0.000 0.332 106 C C 1.492 176.553 174.990 0.119 0.000 1.248 106 C CA -0.561 58.494 59.018 0.061 0.000 1.727 106 C CB -0.173 27.556 27.740 -0.019 0.000 2.348 106 C HN 0.762 nan 8.230 nan 0.000 0.519 107 L N 5.110 126.357 121.223 0.041 0.000 2.249 107 L HA 0.321 4.660 4.340 -0.002 0.000 0.207 107 L C 1.537 178.369 176.870 -0.063 0.000 1.090 107 L CA 1.814 56.686 54.840 0.053 0.000 0.802 107 L CB -1.570 40.509 42.059 0.033 0.000 0.947 107 L HN 1.058 nan 8.230 nan 0.000 0.453 108 G N -1.866 106.797 108.800 -0.229 0.000 2.334 108 G HA2 0.046 4.005 3.960 -0.002 0.000 0.249 108 G HA3 0.046 4.005 3.960 -0.002 0.000 0.249 108 G C -1.943 172.588 174.900 -0.616 0.000 1.327 108 G CA -0.734 44.188 45.100 -0.297 0.000 0.979 108 G HN -0.074 nan 8.290 nan 0.000 0.471 109 Y N 0.634 120.924 120.300 -0.017 0.000 2.373 109 Y HA 0.621 5.169 4.550 -0.003 0.000 0.336 109 Y C 0.260 176.152 175.900 -0.014 0.000 0.979 109 Y CA -0.811 57.276 58.100 -0.021 0.000 1.080 109 Y CB 2.349 40.790 38.460 -0.032 0.000 1.190 109 Y HN 0.309 nan 8.280 nan 0.000 0.446 110 K N 3.092 123.548 120.400 0.093 0.000 2.257 110 K HA 0.442 4.761 4.320 -0.002 0.000 0.270 110 K C 0.770 177.414 176.600 0.074 0.000 1.098 110 K CA 0.273 56.598 56.287 0.063 0.000 0.943 110 K CB 0.680 33.198 32.500 0.031 0.000 1.316 110 K HN 0.968 nan 8.250 nan 0.000 0.447 111 G N 3.111 111.954 108.800 0.070 0.000 2.596 111 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.304 111 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.304 111 G C 0.671 175.606 174.900 0.059 0.000 1.189 111 G CA 0.160 45.289 45.100 0.048 0.000 0.986 111 G HN 0.615 nan 8.290 nan 0.000 0.548 112 K N 0.926 121.353 120.400 0.046 0.000 2.426 112 K HA 0.117 4.436 4.320 -0.002 0.000 0.193 112 K C 1.417 178.071 176.600 0.090 0.000 1.028 112 K CA -0.055 56.258 56.287 0.044 0.000 1.047 112 K CB 0.269 32.780 32.500 0.019 0.000 0.821 112 K HN 0.341 nan 8.250 nan 0.000 0.513 113 R N 2.421 122.980 120.500 0.097 0.000 2.234 113 R HA 0.068 4.407 4.340 -0.002 0.000 0.324 113 R C -0.581 175.784 176.300 0.109 0.000 1.054 113 R CA -0.109 56.043 56.100 0.087 0.000 0.912 113 R CB 0.586 30.916 30.300 0.051 0.000 1.030 113 R HN -0.140 nan 8.270 nan 0.000 0.455 114 K N 5.378 125.824 120.400 0.078 0.000 2.349 114 K HA 0.120 4.438 4.320 -0.002 0.000 0.288 114 K C -0.394 176.124 176.600 -0.136 0.000 1.058 114 K CA -0.366 55.858 56.287 -0.105 0.000 0.953 114 K CB 0.529 32.941 32.500 -0.146 0.000 0.997 114 K HN 0.424 nan 8.250 nan 0.000 0.477 115 I N 6.836 127.259 120.570 -0.245 0.000 2.306 115 I HA 0.207 4.375 4.170 -0.002 0.000 0.288 115 I C -0.126 175.975 176.117 -0.026 0.000 1.036 115 I CA -0.236 61.007 61.300 -0.095 0.000 1.221 115 I CB -0.238 37.696 38.000 -0.110 0.000 1.385 115 I HN 0.810 nan 8.210 nan 0.000 0.472 116 H N 1.959 120.934 119.070 -0.158 0.000 3.042 116 H HA 0.676 5.231 4.556 -0.002 0.000 0.346 116 H C -1.275 173.959 175.328 -0.155 0.000 1.294 116 H CA -0.868 55.091 56.048 -0.147 0.000 1.141 116 H CB 1.584 31.266 29.762 -0.134 0.000 1.872 116 H HN 0.233 nan 8.280 nan 0.000 0.541 117 T N 2.352 116.734 114.554 -0.287 0.000 2.824 117 T HA 0.427 4.775 4.350 -0.002 0.000 0.282 117 T C -0.711 173.765 174.700 -0.374 0.000 0.993 117 T CA -0.725 61.136 62.100 -0.400 0.000 0.967 117 T CB 1.463 70.099 68.868 -0.386 0.000 0.960 117 T HN 0.442 nan 8.240 nan 0.000 0.441 118 V N 4.713 124.367 119.914 -0.434 0.000 2.513 118 V HA 0.569 4.688 4.120 -0.002 0.000 0.299 118 V C -0.247 175.545 176.094 -0.503 0.000 1.035 118 V CA -0.862 61.164 62.300 -0.457 0.000 0.889 118 V CB 1.525 33.041 31.823 -0.512 0.000 0.988 118 V HN 0.781 nan 8.190 nan 0.000 0.440 119 I N 4.729 125.012 120.570 -0.478 0.000 2.406 119 I HA 0.528 4.697 4.170 -0.002 0.000 0.290 119 I C -0.971 174.917 176.117 -0.382 0.000 0.999 119 I CA -0.446 60.680 61.300 -0.290 0.000 1.124 119 I CB 1.389 39.374 38.000 -0.025 0.000 1.289 119 I HN 0.523 nan 8.210 nan 0.000 0.441 120 Y N 2.582 122.796 120.300 -0.143 0.000 2.650 120 Y HA 0.394 4.943 4.550 -0.002 0.000 0.331 120 Y C -0.126 175.813 175.900 0.065 0.000 1.082 120 Y CA -0.892 57.146 58.100 -0.103 0.000 1.171 120 Y CB 1.369 39.602 38.460 -0.379 0.000 1.326 120 Y HN 0.393 nan 8.280 nan 0.000 0.513 121 D N -0.183 120.432 120.400 0.359 0.000 2.392 121 D HA 0.152 4.790 4.640 -0.002 0.000 0.228 121 D C 0.547 177.047 176.300 0.334 0.000 1.074 121 D CA -0.226 53.938 54.000 0.272 0.000 0.838 121 D CB 1.305 42.184 40.800 0.131 0.000 1.067 121 D HN 0.554 nan 8.370 nan 0.000 0.511 122 S N 3.190 119.129 115.700 0.399 0.000 2.447 122 S HA -0.181 4.288 4.470 -0.002 0.000 0.233 122 S C 1.839 176.551 174.600 0.188 0.000 1.006 122 S CA 0.115 58.541 58.200 0.375 0.000 0.957 122 S CB -0.138 63.306 63.200 0.406 0.000 0.773 122 S HN 0.482 nan 8.310 nan 0.000 0.507 123 L N 1.352 122.515 121.223 -0.100 0.000 2.201 123 L HA 0.091 4.430 4.340 -0.002 0.000 0.212 123 L C 2.091 178.897 176.870 -0.106 0.000 1.105 123 L CA 1.530 56.187 54.840 -0.305 0.000 0.775 123 L CB -0.484 41.270 42.059 -0.508 0.000 0.913 123 L HN 0.075 nan 8.230 nan 0.000 0.440 124 K N -0.293 120.097 120.400 -0.018 0.000 2.217 124 K HA -0.059 4.259 4.320 -0.002 0.000 0.202 124 K C 1.924 178.544 176.600 0.034 0.000 1.051 124 K CA 0.858 57.155 56.287 0.016 0.000 0.952 124 K CB -0.090 32.470 32.500 0.099 0.000 0.736 124 K HN 0.395 nan 8.250 nan 0.000 0.453 125 K N 0.235 120.674 120.400 0.065 0.000 2.137 125 K HA 0.110 4.428 4.320 -0.002 0.000 0.202 125 K C 0.720 177.348 176.600 0.046 0.000 1.052 125 K CA 0.531 56.844 56.287 0.042 0.000 0.961 125 K CB 0.351 32.883 32.500 0.052 0.000 0.741 125 K HN 0.072 nan 8.250 nan 0.000 0.452 126 L N 2.933 124.199 121.223 0.072 0.000 2.470 126 L HA 0.231 4.569 4.340 -0.002 0.000 0.253 126 L C -2.399 174.488 176.870 0.027 0.000 1.163 126 L CA -1.384 53.538 54.840 0.137 0.000 0.932 126 L CB 1.899 44.042 42.059 0.140 0.000 1.213 126 L HN -0.163 nan 8.230 nan 0.000 0.485 127 P HA 0.199 nan 4.420 nan 0.000 0.226 127 P C -0.939 175.818 177.300 -0.904 0.000 1.783 127 P CA 0.219 62.993 63.100 -0.543 0.000 0.980 127 P CB -0.480 30.915 31.700 -0.508 0.000 1.967 128 F N -0.032 119.980 119.950 0.104 0.000 2.645 128 F HA 0.491 5.016 4.527 -0.002 0.000 0.310 128 F C -2.376 173.522 175.800 0.164 0.000 1.102 128 F CA -2.950 55.109 58.000 0.099 0.000 0.952 128 F CB 0.728 39.777 39.000 0.082 0.000 1.326 128 F HN -0.214 nan 8.300 nan 0.000 0.456 129 P HA 0.109 nan 4.420 nan 0.000 0.270 129 P C 0.837 178.193 177.300 0.092 0.000 1.223 129 P CA -0.169 63.056 63.100 0.208 0.000 0.785 129 P CB 0.777 32.548 31.700 0.119 0.000 0.923 130 V N 2.104 121.990 119.914 -0.046 0.000 2.324 130 V HA -0.293 3.826 4.120 -0.002 0.000 0.250 130 V C 2.396 178.408 176.094 -0.137 0.000 1.060 130 V CA 2.106 64.266 62.300 -0.232 0.000 1.042 130 V CB -1.028 30.640 31.823 -0.258 0.000 0.650 130 V HN 0.702 nan 8.190 nan 0.000 0.450 131 K N 0.245 120.610 120.400 -0.057 0.000 2.063 131 K HA -0.283 4.035 4.320 -0.002 0.000 0.208 131 K C 2.296 178.876 176.600 -0.034 0.000 1.048 131 K CA 2.176 58.442 56.287 -0.035 0.000 0.928 131 K CB -0.165 32.339 32.500 0.005 0.000 0.713 131 K HN 0.429 nan 8.250 nan 0.000 0.442 132 K N 0.576 120.969 120.400 -0.010 0.000 2.103 132 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 132 K C 2.033 178.596 176.600 -0.060 0.000 1.052 132 K CA 1.044 57.322 56.287 -0.016 0.000 0.945 132 K CB -0.031 32.491 32.500 0.036 0.000 0.722 132 K HN 0.129 nan 8.250 nan 0.000 0.443 133 I N 1.186 121.696 120.570 -0.099 0.000 2.127 133 I HA -0.302 3.867 4.170 -0.002 0.000 0.241 133 I C 2.491 178.519 176.117 -0.148 0.000 1.075 133 I CA 1.369 62.520 61.300 -0.248 0.000 1.334 133 I CB -0.457 37.279 38.000 -0.440 0.000 1.040 133 I HN 0.261 nan 8.210 nan 0.000 0.405 134 A N 0.795 123.536 122.820 -0.132 0.000 1.908 134 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 134 A C 2.317 179.897 177.584 -0.007 0.000 1.181 134 A CA 1.938 53.930 52.037 -0.076 0.000 0.627 134 A CB -0.510 18.435 19.000 -0.092 0.000 0.818 134 A HN 0.352 nan 8.150 nan 0.000 0.445 135 K N -0.603 119.791 120.400 -0.010 0.000 2.001 135 K HA -0.126 4.192 4.320 -0.002 0.000 0.208 135 K C 1.592 178.205 176.600 0.021 0.000 1.048 135 K CA 1.561 57.848 56.287 -0.000 0.000 0.932 135 K CB -0.243 32.248 32.500 -0.014 0.000 0.715 135 K HN 0.377 nan 8.250 nan 0.000 0.437 136 D N -0.014 120.413 120.400 0.044 0.000 2.183 136 D HA -0.076 4.563 4.640 -0.002 0.000 0.203 136 D C 1.398 177.735 176.300 0.061 0.000 0.969 136 D CA 0.961 54.976 54.000 0.025 0.000 0.842 136 D CB -0.046 40.732 40.800 -0.037 0.000 0.957 136 D HN 0.078 nan 8.370 nan 0.000 0.484 137 F N 0.840 120.727 119.950 -0.105 0.000 2.811 137 F HA 0.155 4.681 4.527 -0.002 0.000 0.301 137 F C 0.686 176.455 175.800 -0.052 0.000 1.151 137 F CA -0.022 57.936 58.000 -0.070 0.000 1.412 137 F CB -0.348 38.615 39.000 -0.061 0.000 1.113 137 F HN -0.246 nan 8.300 nan 0.000 0.579 138 K N 0.776 121.235 120.400 0.098 0.000 3.156 138 K HA -0.215 4.104 4.320 -0.002 0.000 0.266 138 K C -0.028 176.600 176.600 0.046 0.000 0.966 138 K CA -0.003 56.309 56.287 0.041 0.000 0.719 138 K CB -1.879 30.628 32.500 0.011 0.000 1.333 138 K HN 0.321 nan 8.250 nan 0.000 0.468 139 L N -0.275 120.977 121.223 0.048 0.000 2.475 139 L HA 0.060 4.399 4.340 -0.002 0.000 0.250 139 L C 2.333 179.203 176.870 -0.001 0.000 1.224 139 L CA 0.561 55.416 54.840 0.024 0.000 0.821 139 L CB 0.242 42.294 42.059 -0.012 0.000 1.141 139 L HN 0.395 nan 8.230 nan 0.000 0.494 140 T N -2.071 112.476 114.554 -0.010 0.000 3.113 140 T HA 0.105 4.454 4.350 -0.002 0.000 0.263 140 T C 0.121 174.802 174.700 -0.032 0.000 1.143 140 T CA 0.304 62.396 62.100 -0.014 0.000 1.090 140 T CB -0.552 68.314 68.868 -0.005 0.000 0.922 140 T HN 0.395 nan 8.240 nan 0.000 0.521 141 V N -2.058 117.826 119.914 -0.050 0.000 3.048 141 V HA 0.754 4.873 4.120 -0.002 0.000 0.303 141 V C -1.118 174.934 176.094 -0.070 0.000 1.214 141 V CA -1.539 60.722 62.300 -0.065 0.000 0.984 141 V CB 1.929 33.694 31.823 -0.096 0.000 1.054 141 V HN 0.217 nan 8.190 nan 0.000 0.430 142 L N 1.869 123.056 121.223 -0.059 0.000 2.303 142 L HA 0.691 5.030 4.340 -0.002 0.000 0.266 142 L C -0.043 176.792 176.870 -0.059 0.000 1.011 142 L CA -0.773 54.034 54.840 -0.055 0.000 0.818 142 L CB 2.172 44.213 42.059 -0.030 0.000 1.326 142 L HN 0.800 nan 8.230 nan 0.000 0.435 143 K N -0.665 119.704 120.400 -0.051 0.000 2.106 143 K HA 0.603 4.922 4.320 -0.002 0.000 0.246 143 K C -0.070 176.555 176.600 0.042 0.000 0.987 143 K CA -0.176 56.100 56.287 -0.018 0.000 0.904 143 K CB 1.832 34.306 32.500 -0.043 0.000 1.071 143 K HN 0.715 nan 8.250 nan 0.000 0.453 144 G N 0.522 109.387 108.800 0.108 0.000 3.345 144 G HA2 0.152 4.110 3.960 -0.002 0.000 0.202 144 G HA3 0.152 4.110 3.960 -0.002 0.000 0.202 144 G C -0.886 174.173 174.900 0.266 0.000 1.740 144 G CA 0.191 45.469 45.100 0.297 0.000 0.806 144 G HN 0.628 nan 8.290 nan 0.000 0.718 145 D N -1.342 119.123 120.400 0.107 0.000 2.559 145 D HA 0.656 5.295 4.640 -0.002 0.000 0.250 145 D C -1.411 174.595 176.300 -0.490 0.000 1.135 145 D CA -0.451 53.474 54.000 -0.124 0.000 0.955 145 D CB 2.571 43.309 40.800 -0.104 0.000 1.442 145 D HN 0.243 nan 8.370 nan 0.000 0.471 146 I N 0.672 120.805 120.570 -0.728 0.000 2.827 146 I HA 0.211 4.380 4.170 -0.002 0.000 0.298 146 I C -1.536 174.188 176.117 -0.654 0.000 1.235 146 I CA -0.725 60.146 61.300 -0.716 0.000 1.021 146 I CB 2.223 39.608 38.000 -1.024 0.000 1.259 146 I HN 0.163 nan 8.210 nan 0.000 0.427 147 D N 5.302 125.453 120.400 -0.414 0.000 2.352 147 D HA 0.139 4.778 4.640 -0.002 0.000 0.245 147 D C 0.455 176.578 176.300 -0.294 0.000 1.224 147 D CA 0.388 54.178 54.000 -0.351 0.000 0.879 147 D CB 0.423 41.099 40.800 -0.206 0.000 1.057 147 D HN 0.416 nan 8.370 nan 0.000 0.491 148 Y N 1.892 122.035 120.300 -0.261 0.000 2.293 148 Y HA -0.147 4.402 4.550 -0.002 0.000 0.291 148 Y C 1.802 177.456 175.900 -0.409 0.000 1.137 148 Y CA 0.652 58.528 58.100 -0.374 0.000 1.202 148 Y CB 0.214 38.286 38.460 -0.648 0.000 0.990 148 Y HN 0.552 nan 8.280 nan 0.000 0.537 149 H N -0.072 119.051 119.070 0.089 0.000 2.586 149 H HA 0.135 4.689 4.556 -0.002 0.000 0.273 149 H C 0.523 175.809 175.328 -0.069 0.000 0.997 149 H CA -0.189 55.877 56.048 0.029 0.000 1.177 149 H CB 0.081 29.868 29.762 0.043 0.000 1.471 149 H HN 0.185 nan 8.280 nan 0.000 0.538 150 K N 2.440 122.792 120.400 -0.080 0.000 2.527 150 K HA -0.094 4.225 4.320 -0.002 0.000 0.278 150 K C 0.151 176.603 176.600 -0.247 0.000 0.981 150 K CA -0.024 56.157 56.287 -0.177 0.000 1.009 150 K CB 0.696 33.029 32.500 -0.278 0.000 0.895 150 K HN 0.003 nan 8.250 nan 0.000 0.493 151 E N 3.637 123.720 120.200 -0.195 0.000 2.351 151 E HA -0.031 4.318 4.350 -0.002 0.000 0.266 151 E C -1.014 175.382 176.600 -0.340 0.000 1.031 151 E CA 0.573 56.860 56.400 -0.189 0.000 0.911 151 E CB 0.421 30.061 29.700 -0.100 0.000 0.986 151 E HN 0.407 nan 8.360 nan 0.000 0.446 152 R N 6.096 126.364 120.500 -0.386 0.000 2.545 152 R HA 0.290 4.629 4.340 -0.002 0.000 0.289 152 R C -2.254 173.940 176.300 -0.176 0.000 1.327 152 R CA -1.701 54.069 56.100 -0.551 0.000 1.040 152 R CB 1.371 30.978 30.300 -1.154 0.000 1.176 152 R HN 0.537 nan 8.270 nan 0.000 0.518 153 P HA 0.073 nan 4.420 nan 0.000 0.274 153 P C 0.172 177.536 177.300 0.107 0.000 1.256 153 P CA -0.446 62.681 63.100 0.045 0.000 0.795 153 P CB 0.740 32.472 31.700 0.054 0.000 1.038 154 V N 0.445 120.421 119.914 0.102 0.000 2.720 154 V HA 0.202 4.321 4.120 -0.002 0.000 0.307 154 V C 1.801 177.975 176.094 0.134 0.000 1.071 154 V CA 1.899 64.274 62.300 0.125 0.000 1.199 154 V CB -0.621 31.262 31.823 0.101 0.000 0.900 154 V HN 1.094 nan 8.190 nan 0.000 0.494 155 G N 3.593 112.488 108.800 0.159 0.000 2.159 155 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.256 155 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.256 155 G C 0.057 175.040 174.900 0.137 0.000 0.977 155 G CA 0.295 45.475 45.100 0.134 0.000 0.652 155 G HN 1.239 nan 8.290 nan 0.000 0.531 156 Y N 1.451 121.787 120.300 0.060 0.000 2.810 156 Y HA 0.307 4.855 4.550 -0.002 0.000 0.332 156 Y C 0.864 176.797 175.900 0.055 0.000 1.243 156 Y CA 0.705 58.819 58.100 0.023 0.000 1.537 156 Y CB 0.509 38.944 38.460 -0.042 0.000 1.265 156 Y HN 0.268 nan 8.280 nan 0.000 0.572 157 K N 7.796 127.747 120.400 -0.748 0.000 2.316 157 K HA 0.287 4.606 4.320 -0.002 0.000 0.289 157 K C -0.705 175.421 176.600 -0.790 0.000 1.070 157 K CA -0.335 55.615 56.287 -0.563 0.000 0.928 157 K CB 0.122 32.402 32.500 -0.366 0.000 1.039 157 K HN 0.771 nan 8.250 nan 0.000 0.480 158 I N 4.746 125.179 120.570 -0.228 0.000 2.598 158 I HA -0.059 4.110 4.170 -0.002 0.000 0.284 158 I C 1.089 177.223 176.117 0.027 0.000 1.140 158 I CA -0.029 61.321 61.300 0.083 0.000 1.420 158 I CB 0.698 38.867 38.000 0.282 0.000 1.387 158 I HN 0.729 nan 8.210 nan 0.000 0.553 159 T N 3.576 118.181 114.554 0.085 0.000 2.828 159 T HA 0.202 4.551 4.350 -0.002 0.000 0.290 159 T C -1.753 173.005 174.700 0.095 0.000 1.019 159 T CA -1.558 60.573 62.100 0.050 0.000 1.031 159 T CB 1.144 70.048 68.868 0.061 0.000 1.001 159 T HN 0.326 nan 8.240 nan 0.000 0.531 160 P HA -0.096 nan 4.420 nan 0.000 0.216 160 P C 1.296 178.663 177.300 0.112 0.000 1.153 160 P CA 1.136 64.255 63.100 0.031 0.000 0.858 160 P CB 0.033 31.723 31.700 -0.017 0.000 0.789 161 E N -0.173 120.083 120.200 0.092 0.000 2.051 161 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 161 E C 1.976 178.674 176.600 0.164 0.000 0.991 161 E CA 1.315 57.775 56.400 0.101 0.000 0.799 161 E CB -0.763 28.970 29.700 0.055 0.000 0.748 161 E HN 0.421 nan 8.360 nan 0.000 0.449 162 E N -0.512 119.809 120.200 0.202 0.000 2.077 162 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 162 E C 1.865 178.646 176.600 0.301 0.000 0.989 162 E CA 0.960 57.537 56.400 0.294 0.000 0.800 162 E CB -0.249 29.700 29.700 0.415 0.000 0.746 162 E HN 0.327 nan 8.360 nan 0.000 0.452 163 Y N 1.128 121.504 120.300 0.126 0.000 2.128 163 Y HA -0.299 4.249 4.550 -0.002 0.000 0.284 163 Y C 2.274 178.188 175.900 0.023 0.000 1.154 163 Y CA 1.603 59.736 58.100 0.054 0.000 1.149 163 Y CB -0.186 38.291 38.460 0.029 0.000 0.976 163 Y HN 0.032 nan 8.280 nan 0.000 0.505 164 A N -0.621 122.365 122.820 0.276 0.000 1.902 164 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 164 A C 2.088 179.707 177.584 0.059 0.000 1.181 164 A CA 1.707 53.831 52.037 0.146 0.000 0.623 164 A CB -1.542 17.534 19.000 0.127 0.000 0.818 164 A HN 0.755 nan 8.150 nan 0.000 0.443 165 Y N 0.493 120.788 120.300 -0.009 0.000 2.145 165 Y HA -0.181 4.367 4.550 -0.002 0.000 0.286 165 Y C 1.955 177.799 175.900 -0.093 0.000 1.145 165 Y CA 1.850 59.927 58.100 -0.038 0.000 1.148 165 Y CB -0.287 38.175 38.460 0.002 0.000 0.981 165 Y HN 0.260 nan 8.280 nan 0.000 0.507 166 I N 0.503 121.005 120.570 -0.113 0.000 2.179 166 I HA -0.307 3.861 4.170 -0.002 0.000 0.242 166 I C 2.600 178.494 176.117 -0.372 0.000 1.088 166 I CA 1.842 62.970 61.300 -0.287 0.000 1.357 166 I CB -0.489 37.367 38.000 -0.239 0.000 1.051 166 I HN 0.161 nan 8.210 nan 0.000 0.409 167 K N 1.146 121.321 120.400 -0.375 0.000 2.063 167 K HA -0.256 4.063 4.320 -0.002 0.000 0.208 167 K C 1.896 178.278 176.600 -0.364 0.000 1.048 167 K CA 2.085 58.115 56.287 -0.428 0.000 0.928 167 K CB -0.177 32.055 32.500 -0.447 0.000 0.713 167 K HN 0.260 nan 8.250 nan 0.000 0.442 168 N N 0.230 118.749 118.700 -0.302 0.000 2.084 168 N HA -0.168 4.571 4.740 -0.002 0.000 0.190 168 N C 1.394 176.708 175.510 -0.327 0.000 1.030 168 N CA 1.730 54.614 53.050 -0.276 0.000 0.849 168 N CB 0.014 38.374 38.487 -0.212 0.000 1.012 168 N HN 0.167 nan 8.380 nan 0.000 0.423 169 D N 0.441 120.589 120.400 -0.420 0.000 2.106 169 D HA -0.167 4.472 4.640 -0.002 0.000 0.191 169 D C 1.925 178.025 176.300 -0.333 0.000 0.997 169 D CA 1.326 55.077 54.000 -0.415 0.000 0.834 169 D CB -0.347 40.143 40.800 -0.516 0.000 0.956 169 D HN 0.552 nan 8.370 nan 0.000 0.448 170 I N -1.157 119.221 120.570 -0.319 0.000 2.394 170 I HA -0.177 3.992 4.170 -0.002 0.000 0.251 170 I C 2.243 178.193 176.117 -0.279 0.000 1.136 170 I CA 1.202 62.341 61.300 -0.268 0.000 1.425 170 I CB -0.397 37.462 38.000 -0.234 0.000 1.079 170 I HN -0.044 nan 8.210 nan 0.000 0.425 171 Q N 1.561 121.170 119.800 -0.319 0.000 2.123 171 Q HA -0.096 4.242 4.340 -0.002 0.000 0.199 171 Q C 2.310 178.105 176.000 -0.341 0.000 0.966 171 Q CA 1.509 57.095 55.803 -0.361 0.000 0.845 171 Q CB -0.037 28.500 28.738 -0.336 0.000 0.907 171 Q HN 0.646 nan 8.270 nan 0.000 0.439 172 I N 0.539 120.936 120.570 -0.290 0.000 2.163 172 I HA -0.306 3.862 4.170 -0.002 0.000 0.243 172 I C 1.962 177.908 176.117 -0.285 0.000 1.085 172 I CA 0.836 61.977 61.300 -0.266 0.000 1.347 172 I CB -0.239 37.602 38.000 -0.264 0.000 1.044 172 I HN 0.321 nan 8.210 nan 0.000 0.408 173 I N 0.842 121.237 120.570 -0.292 0.000 2.252 173 I HA -0.210 3.958 4.170 -0.002 0.000 0.245 173 I C 2.849 178.843 176.117 -0.205 0.000 1.102 173 I CA 1.521 62.666 61.300 -0.259 0.000 1.385 173 I CB -1.624 36.241 38.000 -0.224 0.000 1.064 173 I HN 0.172 nan 8.210 nan 0.000 0.414 174 A N 0.681 123.358 122.820 -0.238 0.000 1.883 174 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 174 A C 2.266 179.737 177.584 -0.187 0.000 1.186 174 A CA 1.706 53.601 52.037 -0.237 0.000 0.624 174 A CB -0.646 18.108 19.000 -0.409 0.000 0.822 174 A HN 0.474 nan 8.150 nan 0.000 0.444 175 E N -0.476 119.551 120.200 -0.288 0.000 2.077 175 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 175 E C 2.354 178.970 176.600 0.027 0.000 0.989 175 E CA 0.938 57.301 56.400 -0.063 0.000 0.800 175 E CB -0.272 29.375 29.700 -0.089 0.000 0.746 175 E HN 0.623 nan 8.360 nan 0.000 0.452 176 A N 1.165 123.944 122.820 -0.068 0.000 1.898 176 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 176 A C 2.195 179.810 177.584 0.050 0.000 1.181 176 A CA 0.905 52.910 52.037 -0.053 0.000 0.620 176 A CB -0.575 18.183 19.000 -0.403 0.000 0.819 176 A HN 0.110 nan 8.150 nan 0.000 0.442 177 L N -1.014 120.218 121.223 0.015 0.000 2.046 177 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 177 L C 2.552 179.583 176.870 0.269 0.000 1.077 177 L CA 1.052 55.963 54.840 0.118 0.000 0.747 177 L CB -0.515 41.550 42.059 0.010 0.000 0.896 177 L HN 0.455 nan 8.230 nan 0.000 0.432 178 L N 0.295 121.625 121.223 0.177 0.000 2.012 178 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 178 L C 2.340 179.327 176.870 0.195 0.000 1.073 178 L CA 1.806 56.756 54.840 0.183 0.000 0.748 178 L CB -0.394 41.765 42.059 0.167 0.000 0.891 178 L HN 0.085 nan 8.230 nan 0.000 0.431 179 I N -0.831 119.846 120.570 0.177 0.000 2.208 179 I HA -0.351 3.817 4.170 -0.002 0.000 0.245 179 I C 2.621 178.837 176.117 0.164 0.000 1.097 179 I CA 1.706 63.105 61.300 0.165 0.000 1.363 179 I CB -0.379 37.730 38.000 0.182 0.000 1.051 179 I HN 0.487 nan 8.210 nan 0.000 0.413 180 Q N 0.733 120.636 119.800 0.171 0.000 2.020 180 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 180 Q C 2.279 178.292 176.000 0.022 0.000 0.982 180 Q CA 1.959 57.812 55.803 0.084 0.000 0.838 180 Q CB -0.144 28.612 28.738 0.029 0.000 0.899 180 Q HN 0.380 nan 8.270 nan 0.000 0.423 181 F N 0.813 120.787 119.950 0.039 0.000 2.161 181 F HA -0.155 4.371 4.527 -0.002 0.000 0.300 181 F C 2.181 178.010 175.800 0.049 0.000 1.089 181 F CA 1.313 59.332 58.000 0.032 0.000 1.282 181 F CB 0.039 39.042 39.000 0.005 0.000 1.010 181 F HN 0.029 nan 8.300 nan 0.000 0.485 182 K N -0.451 120.079 120.400 0.215 0.000 2.288 182 K HA -0.118 4.201 4.320 -0.002 0.000 0.201 182 K C 1.719 178.392 176.600 0.122 0.000 1.048 182 K CA 0.613 56.986 56.287 0.144 0.000 0.956 182 K CB -0.086 32.482 32.500 0.114 0.000 0.746 182 K HN 0.186 nan 8.250 nan 0.000 0.461 183 Q N -0.534 119.342 119.800 0.127 0.000 2.444 183 Q HA 0.022 4.360 4.340 -0.002 0.000 0.206 183 Q C 0.975 177.066 176.000 0.152 0.000 0.948 183 Q CA 0.832 56.724 55.803 0.148 0.000 0.946 183 Q CB 0.886 29.735 28.738 0.185 0.000 1.027 183 Q HN 0.536 nan 8.270 nan 0.000 0.513 184 G N 0.817 109.685 108.800 0.113 0.000 2.141 184 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.242 184 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.242 184 G C 0.073 175.000 174.900 0.044 0.000 0.982 184 G CA -0.054 45.106 45.100 0.099 0.000 0.662 184 G HN 0.325 nan 8.290 nan 0.000 0.527 185 L N 1.843 123.045 121.223 -0.035 0.000 2.397 185 L HA 0.394 4.733 4.340 -0.002 0.000 0.263 185 L C 0.526 177.158 176.870 -0.398 0.000 1.136 185 L CA -0.035 54.723 54.840 -0.135 0.000 1.019 185 L CB 0.458 42.449 42.059 -0.113 0.000 1.352 185 L HN 0.302 nan 8.230 nan 0.000 0.420 186 D N -0.135 120.079 120.400 -0.309 0.000 2.501 186 D HA 0.092 4.731 4.640 -0.002 0.000 0.224 186 D C 0.649 176.846 176.300 -0.172 0.000 1.202 186 D CA -0.367 53.371 54.000 -0.436 0.000 0.829 186 D CB 0.391 41.219 40.800 0.047 0.000 1.023 186 D HN 0.240 nan 8.370 nan 0.000 0.499 187 R N -0.391 120.015 120.500 -0.158 0.000 2.541 187 R HA 0.435 4.774 4.340 -0.002 0.000 0.254 187 R C 1.379 177.635 176.300 -0.072 0.000 1.130 187 R CA -0.688 55.370 56.100 -0.070 0.000 1.152 187 R CB 0.987 31.256 30.300 -0.051 0.000 1.222 187 R HN -0.039 nan 8.270 nan 0.000 0.579 188 M N 0.489 120.064 119.600 -0.042 0.000 2.296 188 M HA -0.069 4.409 4.480 -0.002 0.000 0.265 188 M C -0.002 176.332 176.300 0.056 0.000 1.064 188 M CA 1.452 56.740 55.300 -0.019 0.000 1.109 188 M CB 0.238 32.845 32.600 0.012 0.000 1.396 188 M HN 0.742 nan 8.290 nan 0.000 0.430 189 T N -4.933 109.637 114.554 0.027 0.000 2.864 189 T HA 0.666 5.014 4.350 -0.002 0.000 0.299 189 T C 0.552 175.244 174.700 -0.014 0.000 1.166 189 T CA -0.488 61.638 62.100 0.044 0.000 1.007 189 T CB 1.438 70.359 68.868 0.087 0.000 1.219 189 T HN 0.054 nan 8.240 nan 0.000 0.506 190 A N 1.118 123.928 122.820 -0.018 0.000 1.908 190 A HA 0.180 4.499 4.320 -0.002 0.000 0.218 190 A C 2.344 179.897 177.584 -0.051 0.000 1.181 190 A CA 2.207 54.220 52.037 -0.041 0.000 0.627 190 A CB -1.647 17.330 19.000 -0.038 0.000 0.818 190 A HN 1.274 nan 8.150 nan 0.000 0.445 191 G N -1.187 107.581 108.800 -0.052 0.000 2.422 191 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.218 191 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.218 191 G C 1.903 176.753 174.900 -0.082 0.000 1.146 191 G CA 1.431 46.484 45.100 -0.078 0.000 0.769 191 G HN 0.555 nan 8.290 nan 0.000 0.547 192 S N 0.194 115.855 115.700 -0.064 0.000 2.368 192 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 192 S C 2.054 176.623 174.600 -0.053 0.000 1.029 192 S CA 1.623 59.782 58.200 -0.068 0.000 0.988 192 S CB -0.336 62.831 63.200 -0.054 0.000 0.838 192 S HN 0.347 nan 8.310 nan 0.000 0.462 193 D N 0.875 121.247 120.400 -0.048 0.000 2.097 193 D HA -0.040 4.599 4.640 -0.002 0.000 0.195 193 D C 2.251 178.561 176.300 0.017 0.000 0.989 193 D CA 1.171 55.152 54.000 -0.031 0.000 0.827 193 D CB -0.579 40.178 40.800 -0.071 0.000 0.966 193 D HN 0.355 nan 8.370 nan 0.000 0.456 194 S N 0.513 116.211 115.700 -0.002 0.000 2.348 194 S HA -0.137 4.332 4.470 -0.002 0.000 0.221 194 S C 1.878 176.487 174.600 0.015 0.000 1.033 194 S CA 0.459 58.694 58.200 0.059 0.000 1.010 194 S CB -0.299 62.904 63.200 0.004 0.000 0.891 194 S HN 0.149 nan 8.310 nan 0.000 0.442 195 L N 2.173 123.359 121.223 -0.062 0.000 2.046 195 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 195 L C 2.183 179.052 176.870 -0.001 0.000 1.077 195 L CA 1.851 56.640 54.840 -0.085 0.000 0.747 195 L CB -0.560 41.381 42.059 -0.197 0.000 0.896 195 L HN 0.157 nan 8.230 nan 0.000 0.432 196 K N -0.898 119.501 120.400 -0.002 0.000 2.057 196 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 196 K C 1.968 178.641 176.600 0.122 0.000 1.049 196 K CA 1.316 57.613 56.287 0.016 0.000 0.931 196 K CB -0.537 31.970 32.500 0.012 0.000 0.714 196 K HN 0.493 nan 8.250 nan 0.000 0.440 197 G N 0.726 109.670 108.800 0.240 0.000 2.418 197 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 197 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 197 G C 1.326 176.543 174.900 0.528 0.000 1.158 197 G CA 0.649 46.020 45.100 0.452 0.000 0.771 197 G HN 0.405 nan 8.290 nan 0.000 0.545 198 F N 1.525 121.602 119.950 0.212 0.000 2.102 198 F HA 0.071 4.597 4.527 -0.002 0.000 0.298 198 F C 2.632 178.544 175.800 0.186 0.000 1.105 198 F CA 1.698 59.764 58.000 0.111 0.000 1.239 198 F CB -0.109 38.786 39.000 -0.175 0.000 0.991 198 F HN 0.017 nan 8.300 nan 0.000 0.474 199 K N 0.011 120.430 120.400 0.031 0.000 2.097 199 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 199 K C 1.740 178.305 176.600 -0.058 0.000 1.049 199 K CA 1.551 57.779 56.287 -0.098 0.000 0.933 199 K CB -0.398 31.985 32.500 -0.195 0.000 0.717 199 K HN 0.251 nan 8.250 nan 0.000 0.442 200 D N 1.045 121.458 120.400 0.021 0.000 2.123 200 D HA -0.156 4.482 4.640 -0.002 0.000 0.196 200 D C 1.868 178.184 176.300 0.026 0.000 0.992 200 D CA 1.089 55.114 54.000 0.042 0.000 0.833 200 D CB -0.169 40.690 40.800 0.098 0.000 0.954 200 D HN 0.183 nan 8.370 nan 0.000 0.455 201 I N 0.946 121.541 120.570 0.042 0.000 2.133 201 I HA -0.197 3.972 4.170 -0.002 0.000 0.238 201 I C 2.503 178.582 176.117 -0.064 0.000 1.074 201 I CA 0.848 62.163 61.300 0.024 0.000 1.342 201 I CB -0.338 37.734 38.000 0.121 0.000 1.053 201 I HN 0.016 nan 8.210 nan 0.000 0.404 202 I N -0.629 119.829 120.570 -0.187 0.000 2.676 202 I HA 0.015 4.184 4.170 -0.002 0.000 0.259 202 I C 0.650 176.710 176.117 -0.096 0.000 1.194 202 I CA 0.651 61.837 61.300 -0.190 0.000 1.473 202 I CB -0.700 37.096 38.000 -0.339 0.000 1.096 202 I HN 0.498 nan 8.210 nan 0.000 0.443 203 T N -2.643 111.875 114.554 -0.061 0.000 0.541 203 T HA -0.178 4.171 4.350 -0.002 0.000 0.774 203 T C 0.413 175.131 174.700 0.029 0.000 0.992 203 T CA 0.249 62.339 62.100 -0.018 0.000 4.077 203 T CB -1.635 67.223 68.868 -0.017 0.000 2.303 203 T HN 0.366 nan 8.240 nan 0.000 0.398 204 T N 1.943 116.512 114.554 0.024 0.000 2.788 204 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 204 T C 1.966 176.729 174.700 0.104 0.000 1.044 204 T CA 1.786 63.918 62.100 0.054 0.000 1.139 204 T CB -0.298 68.572 68.868 0.003 0.000 0.867 204 T HN 0.795 nan 8.240 nan 0.000 0.454 205 K N 1.083 121.515 120.400 0.054 0.000 2.009 205 K HA -0.155 4.163 4.320 -0.002 0.000 0.210 205 K C 2.395 179.018 176.600 0.038 0.000 1.049 205 K CA 1.556 57.868 56.287 0.042 0.000 0.929 205 K CB -0.106 32.402 32.500 0.014 0.000 0.714 205 K HN 0.206 nan 8.250 nan 0.000 0.440 206 K N -0.201 120.207 120.400 0.014 0.000 2.057 206 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 206 K C 2.034 178.614 176.600 -0.033 0.000 1.050 206 K CA 1.353 57.613 56.287 -0.045 0.000 0.935 206 K CB -0.291 32.155 32.500 -0.089 0.000 0.715 206 K HN 0.136 nan 8.250 nan 0.000 0.439 207 F N 2.011 121.927 119.950 -0.057 0.000 2.087 207 F HA -0.273 4.253 4.527 -0.002 0.000 0.299 207 F C 1.819 177.668 175.800 0.081 0.000 1.100 207 F CA 1.933 59.974 58.000 0.069 0.000 1.226 207 F CB 0.062 39.147 39.000 0.141 0.000 0.983 207 F HN -0.012 nan 8.300 nan 0.000 0.479 208 K N -0.353 120.226 120.400 0.298 0.000 2.148 208 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 208 K C 1.992 178.621 176.600 0.049 0.000 1.050 208 K CA 1.466 57.881 56.287 0.213 0.000 0.942 208 K CB -0.162 32.443 32.500 0.175 0.000 0.724 208 K HN 0.096 nan 8.250 nan 0.000 0.446 209 K N 0.780 121.163 120.400 -0.028 0.000 2.076 209 K HA -0.034 4.285 4.320 -0.002 0.000 0.204 209 K C 1.710 178.210 176.600 -0.166 0.000 1.051 209 K CA 0.870 57.115 56.287 -0.070 0.000 0.949 209 K CB 0.105 32.562 32.500 -0.072 0.000 0.726 209 K HN -0.120 nan 8.250 nan 0.000 0.443 210 V N 0.108 119.799 119.914 -0.372 0.000 2.488 210 V HA 0.019 4.137 4.120 -0.002 0.000 0.246 210 V C 0.491 176.032 176.094 -0.922 0.000 1.046 210 V CA 1.099 62.992 62.300 -0.679 0.000 1.053 210 V CB -0.339 30.843 31.823 -1.069 0.000 0.679 210 V HN 0.130 nan 8.190 nan 0.000 0.458 211 F N 2.050 121.712 119.950 -0.480 0.000 2.389 211 F HA 0.408 4.934 4.527 -0.002 0.000 0.327 211 F C -2.225 173.478 175.800 -0.162 0.000 1.204 211 F CA -2.307 55.299 58.000 -0.657 0.000 1.209 211 F CB 0.641 39.129 39.000 -0.854 0.000 1.460 211 F HN 0.081 nan 8.300 nan 0.000 0.537 212 P HA 0.058 nan 4.420 nan 0.000 0.272 212 P C -0.179 177.307 177.300 0.310 0.000 1.223 212 P CA -0.176 63.047 63.100 0.205 0.000 0.784 212 P CB 0.959 32.763 31.700 0.173 0.000 0.923 213 T N 3.042 117.732 114.554 0.226 0.000 2.752 213 T HA 0.247 4.596 4.350 -0.002 0.000 0.295 213 T C 0.568 175.362 174.700 0.156 0.000 0.923 213 T CA -0.098 62.118 62.100 0.193 0.000 1.112 213 T CB -0.337 68.614 68.868 0.139 0.000 0.884 213 T HN 0.170 nan 8.240 nan 0.000 0.525 214 L N 2.850 124.159 121.223 0.144 0.000 2.421 214 L HA 0.383 4.721 4.340 -0.002 0.000 0.263 214 L C 1.292 178.189 176.870 0.044 0.000 1.122 214 L CA -0.963 53.932 54.840 0.092 0.000 0.804 214 L CB 0.730 42.830 42.059 0.067 0.000 1.150 214 L HN 0.702 nan 8.230 nan 0.000 0.457 215 S N 1.095 116.809 115.700 0.025 0.000 2.576 215 S HA 0.109 4.578 4.470 -0.002 0.000 0.272 215 S C 1.076 175.662 174.600 -0.024 0.000 1.352 215 S CA -0.561 57.641 58.200 0.004 0.000 1.021 215 S CB 0.611 63.810 63.200 -0.001 0.000 0.887 215 S HN 0.564 nan 8.310 nan 0.000 0.542 216 L N 1.969 123.174 121.223 -0.030 0.000 2.141 216 L HA 0.023 4.362 4.340 -0.002 0.000 0.209 216 L C 2.788 179.603 176.870 -0.091 0.000 1.094 216 L CA 1.307 56.115 54.840 -0.054 0.000 0.763 216 L CB -1.327 40.708 42.059 -0.040 0.000 0.908 216 L HN 0.995 nan 8.230 nan 0.000 0.437 217 G N 0.147 108.902 108.800 -0.076 0.000 2.402 217 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 217 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 217 G C 1.549 176.355 174.900 -0.156 0.000 1.162 217 G CA 0.417 45.457 45.100 -0.101 0.000 0.777 217 G HN 0.173 nan 8.290 nan 0.000 0.539 218 L N 0.939 122.094 121.223 -0.114 0.000 2.056 218 L HA 0.050 4.389 4.340 -0.002 0.000 0.207 218 L C 2.253 179.016 176.870 -0.179 0.000 1.078 218 L CA 2.321 57.086 54.840 -0.125 0.000 0.749 218 L CB -0.596 41.434 42.059 -0.049 0.000 0.901 218 L HN 0.308 nan 8.230 nan 0.000 0.433 219 D N -0.836 119.471 120.400 -0.154 0.000 2.149 219 D HA -0.271 4.368 4.640 -0.002 0.000 0.198 219 D C 2.269 178.388 176.300 -0.300 0.000 0.990 219 D CA 1.401 55.293 54.000 -0.180 0.000 0.839 219 D CB -0.005 40.721 40.800 -0.123 0.000 0.948 219 D HN 0.271 nan 8.370 nan 0.000 0.460 220 K N 0.058 120.237 120.400 -0.368 0.000 2.057 220 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 220 K C 2.002 177.932 176.600 -1.115 0.000 1.049 220 K CA 1.300 57.230 56.287 -0.596 0.000 0.931 220 K CB 0.032 32.245 32.500 -0.478 0.000 0.714 220 K HN 0.218 nan 8.250 nan 0.000 0.440 221 E N -0.020 119.600 120.200 -0.967 0.000 2.051 221 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 221 E C 1.992 178.076 176.600 -0.860 0.000 0.991 221 E CA 1.409 57.051 56.400 -1.264 0.000 0.799 221 E CB 0.004 29.074 29.700 -1.050 0.000 0.748 221 E HN 0.077 nan 8.360 nan 0.000 0.449 222 V N 1.366 121.017 119.914 -0.438 0.000 2.332 222 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 222 V C 2.437 178.416 176.094 -0.191 0.000 1.055 222 V CA 2.059 64.251 62.300 -0.179 0.000 1.038 222 V CB -0.532 31.232 31.823 -0.098 0.000 0.651 222 V HN 0.218 nan 8.190 nan 0.000 0.450 223 R N -1.102 119.216 120.500 -0.303 0.000 2.152 223 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 223 R C 2.287 178.556 176.300 -0.051 0.000 1.117 223 R CA 1.494 57.489 56.100 -0.175 0.000 0.981 223 R CB -0.361 29.809 30.300 -0.216 0.000 0.870 223 R HN 0.641 nan 8.270 nan 0.000 0.451 224 Y N -0.620 119.575 120.300 -0.174 0.000 2.315 224 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 224 Y C 2.140 178.056 175.900 0.027 0.000 1.154 224 Y CA 0.351 58.370 58.100 -0.134 0.000 1.229 224 Y CB 0.036 38.251 38.460 -0.407 0.000 0.980 224 Y HN 0.243 nan 8.280 nan 0.000 0.540 225 A N -1.444 121.489 122.820 0.189 0.000 2.275 225 A HA -0.011 4.308 4.320 -0.002 0.000 0.212 225 A C -0.200 177.470 177.584 0.142 0.000 1.201 225 A CA -0.145 51.992 52.037 0.166 0.000 0.843 225 A CB -0.561 18.524 19.000 0.142 0.000 0.873 225 A HN 0.358 nan 8.150 nan 0.000 0.492 226 Y N 2.075 122.380 120.300 0.007 0.000 2.365 226 Y HA 0.520 5.069 4.550 -0.002 0.000 0.340 226 Y C 0.166 176.090 175.900 0.039 0.000 1.016 226 Y CA -1.188 56.916 58.100 0.007 0.000 1.196 226 Y CB 0.293 38.755 38.460 0.003 0.000 1.167 226 Y HN 0.166 nan 8.280 nan 0.000 0.509 227 R N 2.978 123.372 120.500 -0.177 0.000 2.888 227 R HA 0.596 4.935 4.340 -0.002 0.000 0.264 227 R C 0.041 176.166 176.300 -0.292 0.000 1.045 227 R CA -0.493 55.488 56.100 -0.197 0.000 0.962 227 R CB 1.289 31.580 30.300 -0.015 0.000 1.210 227 R HN 0.844 nan 8.270 nan 0.000 0.479 228 G N -0.596 108.119 108.800 -0.141 0.000 2.882 228 G HA2 0.436 4.394 3.960 -0.002 0.000 0.164 228 G HA3 0.436 4.394 3.960 -0.002 0.000 0.164 228 G C -0.211 174.770 174.900 0.135 0.000 1.429 228 G CA -0.249 44.830 45.100 -0.036 0.000 1.059 228 G HN 0.498 nan 8.290 nan 0.000 0.581 229 G N -1.203 107.718 108.800 0.202 0.000 2.569 229 G HA2 0.400 4.358 3.960 -0.002 0.000 0.249 229 G HA3 0.400 4.358 3.960 -0.002 0.000 0.249 229 G C -1.087 173.984 174.900 0.286 0.000 1.216 229 G CA -0.445 44.809 45.100 0.257 0.000 0.845 229 G HN 0.330 nan 8.290 nan 0.000 0.568 230 F N 1.602 121.623 119.950 0.118 0.000 2.421 230 F HA 0.513 5.039 4.527 -0.002 0.000 0.358 230 F C 0.161 176.009 175.800 0.080 0.000 1.115 230 F CA -0.452 57.593 58.000 0.075 0.000 1.160 230 F CB 1.091 40.047 39.000 -0.074 0.000 1.123 230 F HN 0.261 nan 8.300 nan 0.000 0.508 231 T N 6.097 120.431 114.554 -0.367 0.000 2.881 231 T HA 0.344 4.692 4.350 -0.002 0.000 0.291 231 T C -1.952 172.596 174.700 -0.254 0.000 0.990 231 T CA -0.460 61.480 62.100 -0.266 0.000 0.976 231 T CB 0.704 69.580 68.868 0.014 0.000 0.970 231 T HN 0.635 nan 8.240 nan 0.000 0.438 232 W N 4.818 125.776 121.300 -0.570 0.000 3.624 232 W HA 0.636 5.295 4.660 -0.002 0.000 0.312 232 W C -2.710 173.766 176.519 -0.072 0.000 1.203 232 W CA -1.010 56.127 57.345 -0.348 0.000 1.225 232 W CB 1.013 30.061 29.460 -0.688 0.000 1.321 232 W HN 0.542 nan 8.180 nan 0.000 0.506 233 L N 6.793 127.659 121.223 -0.595 0.000 2.287 233 L HA 0.471 4.810 4.340 -0.002 0.000 0.287 233 L C -0.122 176.008 176.870 -1.235 0.000 1.022 233 L CA -0.425 54.050 54.840 -0.608 0.000 0.814 233 L CB 0.966 42.930 42.059 -0.158 0.000 1.217 233 L HN 0.503 nan 8.230 nan 0.000 0.420 234 N N 3.194 121.098 118.700 -1.326 0.000 2.414 234 N HA -0.083 4.655 4.740 -0.002 0.000 0.268 234 N C 0.539 175.883 175.510 -0.276 0.000 1.286 234 N CA 0.331 52.887 53.050 -0.822 0.000 0.896 234 N CB 0.565 38.870 38.487 -0.305 0.000 1.093 234 N HN 0.612 nan 8.380 nan 0.000 0.480 235 D N 2.820 123.142 120.400 -0.130 0.000 2.221 235 D HA -0.197 4.442 4.640 -0.002 0.000 0.204 235 D C 1.580 177.835 176.300 -0.075 0.000 0.982 235 D CA 0.844 54.815 54.000 -0.049 0.000 0.857 235 D CB 0.093 40.914 40.800 0.034 0.000 0.934 235 D HN 0.634 nan 8.370 nan 0.000 0.475 236 R N -0.475 119.946 120.500 -0.131 0.000 2.139 236 R HA -0.133 4.205 4.340 -0.002 0.000 0.243 236 R C 1.366 177.369 176.300 -0.495 0.000 1.145 236 R CA 1.136 57.042 56.100 -0.324 0.000 0.976 236 R CB -0.179 29.849 30.300 -0.453 0.000 0.866 236 R HN 0.167 nan 8.270 nan 0.000 0.449 237 F N -0.064 119.824 119.950 -0.104 0.000 2.678 237 F HA 0.263 4.789 4.527 -0.002 0.000 0.305 237 F C 0.388 176.156 175.800 -0.053 0.000 1.090 237 F CA -0.505 57.443 58.000 -0.086 0.000 1.272 237 F CB 0.407 39.309 39.000 -0.164 0.000 1.060 237 F HN -0.212 nan 8.300 nan 0.000 0.576 238 K N 2.002 122.435 120.400 0.054 0.000 2.419 238 K HA -0.047 4.272 4.320 -0.002 0.000 0.282 238 K C 0.474 177.103 176.600 0.049 0.000 1.056 238 K CA 0.614 56.924 56.287 0.038 0.000 1.035 238 K CB -0.076 32.422 32.500 -0.003 0.000 0.921 238 K HN 0.345 nan 8.250 nan 0.000 0.472 239 E N 0.894 121.133 120.200 0.065 0.000 3.496 239 E HA -0.228 4.120 4.350 -0.002 0.000 0.300 239 E C -0.681 175.969 176.600 0.084 0.000 0.877 239 E CA 0.784 57.213 56.400 0.048 0.000 1.050 239 E CB -0.504 29.200 29.700 0.006 0.000 1.532 239 E HN 0.489 nan 8.360 nan 0.000 0.447 240 K N 1.289 121.767 120.400 0.131 0.000 2.143 240 K HA 0.332 4.651 4.320 -0.002 0.000 0.272 240 K C 0.055 176.780 176.600 0.208 0.000 1.001 240 K CA -0.468 55.909 56.287 0.150 0.000 0.915 240 K CB 1.194 33.785 32.500 0.152 0.000 1.047 240 K HN -0.008 nan 8.250 nan 0.000 0.458 241 E N 2.161 122.475 120.200 0.190 0.000 2.257 241 E HA 0.168 4.516 4.350 -0.002 0.000 0.278 241 E C -0.497 176.247 176.600 0.241 0.000 1.049 241 E CA 0.059 56.593 56.400 0.224 0.000 0.876 241 E CB 0.238 30.047 29.700 0.181 0.000 1.035 241 E HN 0.343 nan 8.360 nan 0.000 0.419 242 I N 3.486 124.224 120.570 0.280 0.000 2.493 242 I HA 0.422 4.590 4.170 -0.002 0.000 0.298 242 I C 1.123 177.401 176.117 0.268 0.000 0.998 242 I CA -0.848 60.630 61.300 0.296 0.000 1.137 242 I CB 1.931 40.127 38.000 0.327 0.000 1.310 242 I HN 0.621 nan 8.210 nan 0.000 0.445 243 G N 4.196 113.135 108.800 0.232 0.000 3.086 243 G HA2 0.181 4.140 3.960 -0.002 0.000 0.159 243 G HA3 0.181 4.140 3.960 -0.002 0.000 0.159 243 G C -0.069 174.975 174.900 0.241 0.000 1.654 243 G CA -0.353 44.859 45.100 0.188 0.000 1.078 243 G HN 0.645 nan 8.290 nan 0.000 0.558 244 E N -0.262 120.008 120.200 0.117 0.000 2.398 244 E HA 0.456 4.804 4.350 -0.002 0.000 0.263 244 E C 0.217 176.663 176.600 -0.257 0.000 1.046 244 E CA 0.434 56.829 56.400 -0.009 0.000 0.908 244 E CB 1.032 30.741 29.700 0.015 0.000 0.963 244 E HN 0.566 nan 8.360 nan 0.000 0.431 245 G N 1.169 109.413 108.800 -0.927 0.000 2.619 245 G HA2 0.580 4.539 3.960 -0.002 0.000 0.305 245 G HA3 0.580 4.539 3.960 -0.002 0.000 0.305 245 G C -1.262 172.890 174.900 -1.246 0.000 1.330 245 G CA -0.758 43.604 45.100 -1.230 0.000 0.789 245 G HN 0.472 nan 8.290 nan 0.000 0.487 246 M N -1.213 117.954 119.600 -0.721 0.000 2.578 246 M HA 0.798 5.276 4.480 -0.002 0.000 0.276 246 M C -1.931 174.248 176.300 -0.201 0.000 1.245 246 M CA -0.972 54.101 55.300 -0.379 0.000 0.871 246 M CB 2.146 34.526 32.600 -0.366 0.000 1.722 246 M HN 0.430 nan 8.290 nan 0.000 0.473 247 V N 2.080 121.866 119.914 -0.214 0.000 2.588 247 V HA 0.643 4.762 4.120 -0.002 0.000 0.304 247 V C -1.349 174.604 176.094 -0.235 0.000 1.042 247 V CA -0.331 61.851 62.300 -0.196 0.000 0.877 247 V CB 1.909 33.580 31.823 -0.254 0.000 0.996 247 V HN 0.752 nan 8.190 nan 0.000 0.425 248 F N 2.207 122.235 119.950 0.130 0.000 2.508 248 F HA 0.679 5.205 4.527 -0.002 0.000 0.325 248 F C -0.028 176.038 175.800 0.443 0.000 1.090 248 F CA -0.564 57.604 58.000 0.280 0.000 0.945 248 F CB 1.859 40.982 39.000 0.206 0.000 1.156 248 F HN 0.409 nan 8.300 nan 0.000 0.463 249 D N 1.499 122.255 120.400 0.595 0.000 2.757 249 D HA 0.372 5.011 4.640 -0.002 0.000 0.249 249 D C -1.067 175.334 176.300 0.169 0.000 1.168 249 D CA -0.338 53.890 54.000 0.380 0.000 0.870 249 D CB 2.301 43.236 40.800 0.225 0.000 1.411 249 D HN 0.193 nan 8.370 nan 0.000 0.525 250 V N 3.842 123.620 119.914 -0.227 0.000 2.655 250 V HA 0.076 4.195 4.120 -0.002 0.000 0.300 250 V C 0.697 176.685 176.094 -0.177 0.000 1.044 250 V CA -0.327 61.672 62.300 -0.501 0.000 1.095 250 V CB 0.429 31.780 31.823 -0.787 0.000 0.952 250 V HN 0.486 nan 8.190 nan 0.000 0.485 251 N N 3.445 122.080 118.700 -0.109 0.000 2.400 251 N HA 0.075 4.814 4.740 -0.002 0.000 0.267 251 N C 0.361 175.840 175.510 -0.051 0.000 1.208 251 N CA 0.215 53.246 53.050 -0.031 0.000 0.951 251 N CB 0.689 39.186 38.487 0.018 0.000 1.227 251 N HN 0.813 nan 8.380 nan 0.000 0.488 252 S N 0.906 116.588 115.700 -0.029 0.000 3.527 252 S HA -0.177 4.292 4.470 -0.002 0.000 0.409 252 S C 1.252 175.818 174.600 -0.057 0.000 0.900 252 S CA -0.016 58.181 58.200 -0.006 0.000 1.320 252 S CB -1.126 62.087 63.200 0.023 0.000 0.915 252 S HN 0.600 nan 8.310 nan 0.000 0.575 253 L N 1.541 122.681 121.223 -0.140 0.000 1.991 253 L HA -0.202 4.137 4.340 -0.002 0.000 0.221 253 L C 1.847 178.559 176.870 -0.265 0.000 1.079 253 L CA 2.342 57.007 54.840 -0.291 0.000 0.778 253 L CB -0.530 41.247 42.059 -0.470 0.000 0.893 253 L HN 0.655 nan 8.230 nan 0.000 0.437 254 Y N -0.638 119.625 120.300 -0.062 0.000 2.153 254 Y HA -0.021 4.528 4.550 -0.002 0.000 0.289 254 Y C -0.253 175.602 175.900 -0.076 0.000 1.127 254 Y CA 1.193 59.215 58.100 -0.129 0.000 1.131 254 Y CB -2.153 36.191 38.460 -0.195 0.000 0.995 254 Y HN 0.268 nan 8.280 nan 0.000 0.505 255 P HA -0.210 nan 4.420 nan 0.000 0.217 255 P C 1.348 178.709 177.300 0.101 0.000 1.148 255 P CA 2.277 65.449 63.100 0.120 0.000 0.828 255 P CB -0.138 31.645 31.700 0.137 0.000 0.783 256 A N -0.425 122.419 122.820 0.040 0.000 1.902 256 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 256 A C 2.209 179.815 177.584 0.036 0.000 1.181 256 A CA 1.510 53.564 52.037 0.028 0.000 0.623 256 A CB -1.139 17.830 19.000 -0.050 0.000 0.818 256 A HN 0.109 nan 8.150 nan 0.000 0.443 257 Q N -0.526 119.271 119.800 -0.005 0.000 2.079 257 Q HA -0.070 4.268 4.340 -0.002 0.000 0.200 257 Q C 2.113 178.113 176.000 -0.000 0.000 0.974 257 Q CA 1.631 57.420 55.803 -0.023 0.000 0.840 257 Q CB -0.600 28.160 28.738 0.036 0.000 0.898 257 Q HN 0.777 nan 8.270 nan 0.000 0.430 258 M N -0.946 118.663 119.600 0.014 0.000 2.213 258 M HA -0.168 4.310 4.480 -0.002 0.000 0.263 258 M C 1.887 178.320 176.300 0.221 0.000 1.062 258 M CA 1.315 56.611 55.300 -0.006 0.000 1.105 258 M CB -0.320 32.076 32.600 -0.341 0.000 1.385 258 M HN 0.131 nan 8.290 nan 0.000 0.417 259 Y N -0.017 120.336 120.300 0.088 0.000 2.314 259 Y HA -0.191 4.357 4.550 -0.002 0.000 0.293 259 Y C 2.486 178.428 175.900 0.071 0.000 1.129 259 Y CA 1.624 59.799 58.100 0.125 0.000 1.201 259 Y CB 0.341 38.861 38.460 0.100 0.000 0.999 259 Y HN 0.305 nan 8.280 nan 0.000 0.541 260 S N -1.727 114.017 115.700 0.073 0.000 2.679 260 S HA 0.323 4.792 4.470 -0.002 0.000 0.258 260 S C 0.280 174.778 174.600 -0.169 0.000 1.068 260 S CA -0.656 57.521 58.200 -0.039 0.000 1.115 260 S CB 0.219 63.435 63.200 0.027 0.000 1.078 260 S HN -0.047 nan 8.310 nan 0.000 0.603 261 R N 1.184 121.528 120.500 -0.259 0.000 2.560 261 R HA 0.408 4.746 4.340 -0.002 0.000 0.270 261 R C -0.529 175.595 176.300 -0.294 0.000 1.074 261 R CA -0.867 54.895 56.100 -0.563 0.000 1.140 261 R CB 0.305 29.966 30.300 -1.064 0.000 1.073 261 R HN 0.330 nan 8.270 nan 0.000 0.527 262 L N 2.809 123.879 121.223 -0.254 0.000 2.500 262 L HA 0.179 4.518 4.340 -0.002 0.000 0.272 262 L C -0.656 176.315 176.870 0.168 0.000 1.149 262 L CA 0.740 55.596 54.840 0.027 0.000 0.897 262 L CB -0.075 42.063 42.059 0.131 0.000 1.178 262 L HN 0.363 nan 8.230 nan 0.000 0.473 263 L N 7.177 128.467 121.223 0.112 0.000 2.354 263 L HA 0.664 5.003 4.340 -0.002 0.000 0.264 263 L C -2.265 174.623 176.870 0.029 0.000 1.008 263 L CA -1.924 52.980 54.840 0.107 0.000 0.819 263 L CB 2.330 44.511 42.059 0.202 0.000 1.339 263 L HN 0.480 nan 8.230 nan 0.000 0.420 264 P HA 0.266 nan 4.420 nan 0.000 0.281 264 P C -1.818 175.631 177.300 0.248 0.000 1.249 264 P CA -0.101 62.937 63.100 -0.102 0.000 0.810 264 P CB 1.044 32.414 31.700 -0.550 0.000 1.008 265 Y N -1.358 119.011 120.300 0.115 0.000 2.705 265 Y HA 0.677 5.226 4.550 -0.002 0.000 0.332 265 Y C 0.104 176.066 175.900 0.104 0.000 1.221 265 Y CA -0.565 57.523 58.100 -0.021 0.000 1.059 265 Y CB 0.527 38.798 38.460 -0.315 0.000 1.298 265 Y HN 0.916 nan 8.280 nan 0.000 0.459 266 G N 0.954 109.773 108.800 0.031 0.000 2.782 266 G HA2 -0.138 3.820 3.960 -0.002 0.000 0.228 266 G HA3 -0.138 3.820 3.960 -0.002 0.000 0.228 266 G C -1.164 173.895 174.900 0.265 0.000 1.372 266 G CA -0.322 44.816 45.100 0.064 0.000 0.862 266 G HN 0.953 nan 8.290 nan 0.000 0.547 267 E N 1.830 122.139 120.200 0.182 0.000 2.289 267 E HA 0.359 4.707 4.350 -0.002 0.000 0.278 267 E C -1.756 174.913 176.600 0.116 0.000 1.032 267 E CA -1.161 55.351 56.400 0.186 0.000 0.854 267 E CB 1.150 30.922 29.700 0.120 0.000 1.046 267 E HN 0.427 nan 8.360 nan 0.000 0.409 268 P HA 0.157 nan 4.420 nan 0.000 0.274 268 P C -0.510 176.686 177.300 -0.174 0.000 1.237 268 P CA -0.193 62.710 63.100 -0.328 0.000 0.793 268 P CB 0.942 32.243 31.700 -0.664 0.000 0.977 269 I N 1.393 121.825 120.570 -0.229 0.000 2.354 269 I HA 0.177 4.345 4.170 -0.002 0.000 0.292 269 I C 0.342 176.395 176.117 -0.106 0.000 0.989 269 I CA -0.921 60.257 61.300 -0.204 0.000 1.188 269 I CB 1.677 39.431 38.000 -0.410 0.000 1.342 269 I HN 0.046 nan 8.210 nan 0.000 0.457 270 V N 7.613 127.479 119.914 -0.079 0.000 2.555 270 V HA 0.213 4.331 4.120 -0.002 0.000 0.286 270 V C -0.068 176.028 176.094 0.003 0.000 1.044 270 V CA -0.147 62.104 62.300 -0.081 0.000 1.026 270 V CB 0.581 32.370 31.823 -0.057 0.000 0.981 270 V HN 0.561 nan 8.190 nan 0.000 0.480 271 F N 2.234 122.190 119.950 0.009 0.000 2.577 271 F HA 0.836 5.362 4.527 -0.002 0.000 0.318 271 F C -0.248 175.568 175.800 0.027 0.000 1.065 271 F CA -1.241 56.756 58.000 -0.005 0.000 0.929 271 F CB 1.203 40.192 39.000 -0.019 0.000 1.237 271 F HN 0.288 nan 8.300 nan 0.000 0.468 272 E N 1.085 121.424 120.200 0.231 0.000 2.248 272 E HA 0.548 4.897 4.350 -0.002 0.000 0.272 272 E C 0.636 177.388 176.600 0.253 0.000 1.008 272 E CA 0.333 56.824 56.400 0.150 0.000 0.856 272 E CB 1.235 30.985 29.700 0.083 0.000 1.120 272 E HN 1.094 nan 8.360 nan 0.000 0.397 273 G N 2.492 111.400 108.800 0.180 0.000 2.547 273 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.271 273 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.271 273 G C -0.129 174.938 174.900 0.279 0.000 1.209 273 G CA 0.337 45.545 45.100 0.180 0.000 0.959 273 G HN 0.519 nan 8.290 nan 0.000 0.563 274 K N -0.013 120.450 120.400 0.103 0.000 2.234 274 K HA 0.464 4.782 4.320 -0.002 0.000 0.282 274 K C 0.210 176.696 176.600 -0.191 0.000 1.039 274 K CA -0.652 55.571 56.287 -0.107 0.000 0.928 274 K CB 0.509 32.699 32.500 -0.517 0.000 1.039 274 K HN 0.632 nan 8.250 nan 0.000 0.470 275 Y N 3.698 123.722 120.300 -0.460 0.000 2.717 275 Y HA 0.057 4.605 4.550 -0.002 0.000 0.330 275 Y C -0.823 174.713 175.900 -0.608 0.000 1.217 275 Y CA 0.129 57.600 58.100 -1.049 0.000 1.506 275 Y CB 0.548 38.191 38.460 -1.361 0.000 1.268 275 Y HN 0.203 nan 8.280 nan 0.000 0.561 276 V N 8.220 127.424 119.914 -1.182 0.000 2.435 276 V HA 0.015 4.134 4.120 -0.002 0.000 0.290 276 V C -0.289 175.151 176.094 -1.090 0.000 1.030 276 V CA -1.305 60.511 62.300 -0.806 0.000 0.881 276 V CB 1.167 32.692 31.823 -0.496 0.000 0.983 276 V HN 0.958 nan 8.190 nan 0.000 0.445 277 W N 5.745 126.644 121.300 -0.669 0.000 2.476 277 W HA 0.006 4.665 4.660 -0.002 0.000 0.338 277 W C -0.697 175.652 176.519 -0.284 0.000 1.328 277 W CA 0.495 57.640 57.345 -0.332 0.000 1.300 277 W CB 0.479 29.890 29.460 -0.081 0.000 1.252 277 W HN 0.667 nan 8.180 nan 0.000 0.568 278 D N 5.090 124.935 120.400 -0.925 0.000 2.575 278 D HA 0.030 4.669 4.640 -0.002 0.000 0.250 278 D C 0.957 176.582 176.300 -1.123 0.000 1.279 278 D CA -0.318 53.181 54.000 -0.835 0.000 0.925 278 D CB 1.168 41.745 40.800 -0.372 0.000 1.261 278 D HN 0.591 nan 8.370 nan 0.000 0.567 279 E N 2.297 121.801 120.200 -1.160 0.000 2.204 279 E HA -0.149 4.199 4.350 -0.002 0.000 0.194 279 E C 0.456 176.860 176.600 -0.327 0.000 0.989 279 E CA 1.238 57.164 56.400 -0.790 0.000 0.824 279 E CB 0.162 29.711 29.700 -0.252 0.000 0.756 279 E HN 0.246 nan 8.360 nan 0.000 0.477 280 D N -0.484 119.775 120.400 -0.234 0.000 2.277 280 D HA -0.076 4.563 4.640 -0.002 0.000 0.208 280 D C -0.232 175.901 176.300 -0.278 0.000 0.962 280 D CA 0.876 54.777 54.000 -0.164 0.000 0.865 280 D CB 0.127 40.897 40.800 -0.049 0.000 0.939 280 D HN 0.304 nan 8.370 nan 0.000 0.510 281 Y N -0.015 120.193 120.300 -0.152 0.000 2.658 281 Y HA 0.231 4.780 4.550 -0.002 0.000 0.362 281 Y C -1.764 174.170 175.900 0.057 0.000 1.017 281 Y CA -1.751 56.328 58.100 -0.035 0.000 1.134 281 Y CB 1.674 40.132 38.460 -0.002 0.000 1.144 281 Y HN -0.080 nan 8.280 nan 0.000 0.655 282 P HA 0.028 nan 4.420 nan 0.000 0.245 282 P C -0.091 177.419 177.300 0.350 0.000 1.206 282 P CA 0.819 64.080 63.100 0.269 0.000 0.781 282 P CB 1.094 32.962 31.700 0.280 0.000 0.994 283 L N 1.061 122.425 121.223 0.236 0.000 2.330 283 L HA 0.525 4.864 4.340 -0.002 0.000 0.271 283 L C 0.528 177.612 176.870 0.356 0.000 1.013 283 L CA -0.920 54.032 54.840 0.188 0.000 0.816 283 L CB 1.452 43.406 42.059 -0.176 0.000 1.287 283 L HN 0.129 nan 8.230 nan 0.000 0.435 284 H N 1.185 120.428 119.070 0.287 0.000 3.042 284 H HA 0.519 5.074 4.556 -0.002 0.000 0.346 284 H C -1.849 173.771 175.328 0.488 0.000 1.294 284 H CA -0.906 55.364 56.048 0.368 0.000 1.141 284 H CB 1.754 31.438 29.762 -0.131 0.000 1.872 284 H HN 0.461 nan 8.280 nan 0.000 0.541 285 I N 2.124 123.036 120.570 0.570 0.000 2.378 285 I HA 0.146 4.314 4.170 -0.002 0.000 0.291 285 I C -0.451 175.957 176.117 0.485 0.000 0.992 285 I CA -0.590 60.954 61.300 0.407 0.000 1.154 285 I CB 1.952 40.255 38.000 0.505 0.000 1.315 285 I HN 0.453 nan 8.210 nan 0.000 0.448 286 Q N 5.798 125.818 119.800 0.367 0.000 2.322 286 Q HA 0.262 4.601 4.340 -0.002 0.000 0.265 286 Q C -0.860 175.171 176.000 0.052 0.000 0.985 286 Q CA -0.436 55.581 55.803 0.357 0.000 0.849 286 Q CB 1.026 30.057 28.738 0.489 0.000 1.274 286 Q HN 0.587 nan 8.270 nan 0.000 0.449 287 H N 5.448 124.238 119.070 -0.465 0.000 2.800 287 H HA 0.440 4.995 4.556 -0.002 0.000 0.291 287 H C -0.495 174.582 175.328 -0.419 0.000 1.076 287 H CA -0.509 54.959 56.048 -0.965 0.000 1.452 287 H CB 0.404 29.144 29.762 -1.703 0.000 1.461 287 H HN 0.704 nan 8.280 nan 0.000 0.488 288 I N 2.226 122.658 120.570 -0.229 0.000 2.730 288 I HA 0.541 4.710 4.170 -0.002 0.000 0.298 288 I C -1.169 174.803 176.117 -0.241 0.000 1.089 288 I CA -1.256 59.878 61.300 -0.277 0.000 1.041 288 I CB 2.608 40.462 38.000 -0.243 0.000 1.235 288 I HN 0.464 nan 8.210 nan 0.000 0.423 289 R N 3.613 123.957 120.500 -0.260 0.000 2.562 289 R HA 0.824 5.163 4.340 -0.002 0.000 0.298 289 R C -1.051 175.175 176.300 -0.124 0.000 0.961 289 R CA -0.451 55.558 56.100 -0.152 0.000 0.881 289 R CB 2.016 32.228 30.300 -0.147 0.000 1.159 289 R HN 1.046 nan 8.270 nan 0.000 0.450 290 C N -0.762 118.511 119.300 -0.045 0.000 3.295 290 C HA 0.524 4.983 4.460 -0.002 0.000 0.341 290 C C -0.928 174.076 174.990 0.025 0.000 1.418 290 C CA -1.038 57.979 59.018 -0.002 0.000 1.240 290 C CB 1.514 29.264 27.740 0.017 0.000 1.562 290 C HN 0.813 nan 8.230 nan 0.000 0.457 291 E N -0.004 120.223 120.200 0.045 0.000 2.222 291 E HA 0.861 5.209 4.350 -0.002 0.000 0.267 291 E C -1.232 175.465 176.600 0.162 0.000 0.963 291 E CA -0.344 56.021 56.400 -0.058 0.000 0.837 291 E CB 2.029 31.664 29.700 -0.108 0.000 1.183 291 E HN 0.658 nan 8.360 nan 0.000 0.403 292 F N -1.292 118.733 119.950 0.126 0.000 2.654 292 F HA 0.578 5.104 4.527 -0.002 0.000 0.308 292 F C -1.079 174.879 175.800 0.263 0.000 1.108 292 F CA -1.012 57.112 58.000 0.207 0.000 0.957 292 F CB 1.368 40.350 39.000 -0.030 0.000 1.309 292 F HN 0.104 nan 8.300 nan 0.000 0.446 293 E N 2.265 122.862 120.200 0.662 0.000 2.263 293 E HA 0.319 4.668 4.350 -0.002 0.000 0.268 293 E C -1.535 175.367 176.600 0.503 0.000 0.884 293 E CA -0.962 55.742 56.400 0.506 0.000 0.766 293 E CB 3.064 32.986 29.700 0.371 0.000 1.196 293 E HN 0.815 nan 8.360 nan 0.000 0.416 294 L N 2.985 124.439 121.223 0.384 0.000 2.540 294 L HA 0.028 4.366 4.340 -0.002 0.000 0.276 294 L C 0.119 176.984 176.870 -0.008 0.000 1.212 294 L CA 0.655 55.477 54.840 -0.031 0.000 0.893 294 L CB 0.114 42.154 42.059 -0.032 0.000 1.138 294 L HN 0.313 nan 8.230 nan 0.000 0.491 295 K N 4.076 124.400 120.400 -0.126 0.000 2.295 295 K HA 0.092 4.410 4.320 -0.002 0.000 0.270 295 K C -0.069 176.541 176.600 0.018 0.000 1.011 295 K CA -0.295 55.955 56.287 -0.062 0.000 0.953 295 K CB 0.429 32.803 32.500 -0.210 0.000 0.956 295 K HN 0.623 nan 8.250 nan 0.000 0.477 296 E N 0.674 120.895 120.200 0.036 0.000 2.452 296 E HA -0.069 4.279 4.350 -0.002 0.000 0.261 296 E C 0.560 177.133 176.600 -0.044 0.000 0.987 296 E CA 0.808 57.221 56.400 0.022 0.000 0.926 296 E CB 0.176 29.891 29.700 0.024 0.000 0.934 296 E HN 0.773 nan 8.360 nan 0.000 0.452 297 G N 3.213 111.905 108.800 -0.180 0.000 2.148 297 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.254 297 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.254 297 G C -0.625 173.467 174.900 -1.347 0.000 0.981 297 G CA 0.478 45.169 45.100 -0.681 0.000 0.670 297 G HN 0.505 nan 8.290 nan 0.000 0.528 298 Y N -0.652 119.214 120.300 -0.724 0.000 2.468 298 Y HA 0.665 5.213 4.550 -0.002 0.000 0.342 298 Y C 1.041 176.751 175.900 -0.317 0.000 1.021 298 Y CA -1.169 56.540 58.100 -0.653 0.000 1.079 298 Y CB 1.225 39.321 38.460 -0.607 0.000 1.226 298 Y HN 0.110 nan 8.280 nan 0.000 0.460 299 I N 5.981 126.517 120.570 -0.057 0.000 2.529 299 I HA 0.160 4.329 4.170 -0.002 0.000 0.284 299 I C -2.109 173.907 176.117 -0.168 0.000 1.082 299 I CA -1.861 59.315 61.300 -0.208 0.000 1.406 299 I CB 0.866 38.626 38.000 -0.400 0.000 1.405 299 I HN 0.297 nan 8.210 nan 0.000 0.548 300 P HA 0.079 nan 4.420 nan 0.000 0.275 300 P C 0.139 177.399 177.300 -0.066 0.000 1.227 300 P CA -0.129 62.922 63.100 -0.081 0.000 0.781 300 P CB 1.064 32.869 31.700 0.174 0.000 0.906 301 T N -1.115 113.509 114.554 0.116 0.000 3.016 301 T HA 0.208 4.556 4.350 -0.002 0.000 0.271 301 T C 0.729 175.571 174.700 0.237 0.000 0.968 301 T CA -0.009 62.086 62.100 -0.009 0.000 0.891 301 T CB 0.122 68.808 68.868 -0.303 0.000 1.149 301 T HN 0.109 nan 8.240 nan 0.000 0.524 302 I N 2.563 123.294 120.570 0.268 0.000 2.315 302 I HA 0.472 4.641 4.170 -0.002 0.000 0.291 302 I C -0.177 176.047 176.117 0.178 0.000 1.006 302 I CA -0.609 60.714 61.300 0.037 0.000 1.265 302 I CB 1.120 38.801 38.000 -0.532 0.000 1.387 302 I HN 0.375 nan 8.210 nan 0.000 0.475 303 Q N 5.933 125.792 119.800 0.099 0.000 2.330 303 Q HA 0.513 4.851 4.340 -0.002 0.000 0.269 303 Q C -0.972 175.029 176.000 0.001 0.000 1.022 303 Q CA -0.612 55.165 55.803 -0.043 0.000 0.796 303 Q CB 2.295 30.933 28.738 -0.168 0.000 1.271 303 Q HN 0.433 nan 8.270 nan 0.000 0.450 315 Y N 1.234 121.661 120.300 0.213 0.000 2.326 315 Y HA 0.355 4.904 4.550 -0.002 0.000 0.337 315 Y C 0.556 176.623 175.900 0.278 0.000 1.023 315 Y CA -0.657 57.587 58.100 0.240 0.000 1.143 315 Y CB 0.942 39.557 38.460 0.259 0.000 1.183 315 Y HN 0.297 nan 8.280 nan 0.000 0.485 316 L N 4.457 125.931 121.223 0.418 0.000 2.319 316 L HA 0.242 4.581 4.340 -0.002 0.000 0.280 316 L C 1.072 178.274 176.870 0.553 0.000 1.099 316 L CA -0.210 54.892 54.840 0.437 0.000 0.828 316 L CB 1.068 43.425 42.059 0.495 0.000 1.150 316 L HN 0.728 nan 8.230 nan 0.000 0.442 317 K N 1.124 121.782 120.400 0.429 0.000 2.228 317 K HA 0.004 4.322 4.320 -0.002 0.000 0.202 317 K C 0.434 177.309 176.600 0.458 0.000 1.051 317 K CA 0.594 57.117 56.287 0.394 0.000 0.960 317 K CB 0.278 32.937 32.500 0.266 0.000 0.743 317 K HN 0.782 nan 8.250 nan 0.000 0.458 318 S N -1.812 114.118 115.700 0.383 0.000 2.615 318 S HA 0.113 4.582 4.470 -0.002 0.000 0.269 318 S C 0.401 174.884 174.600 -0.194 0.000 1.161 318 S CA -0.661 57.640 58.200 0.169 0.000 0.817 318 S CB 1.427 64.653 63.200 0.044 0.000 1.131 318 S HN 0.033 nan 8.310 nan 0.000 0.467 319 S N -0.059 115.126 115.700 -0.858 0.000 2.603 319 S HA 0.371 4.840 4.470 -0.002 0.000 0.229 319 S C 1.478 175.893 174.600 -0.307 0.000 0.972 319 S CA 0.223 57.953 58.200 -0.784 0.000 0.935 319 S CB -1.103 61.476 63.200 -1.036 0.000 0.769 319 S HN 2.489 nan 8.310 nan 0.000 0.536 320 G N 1.159 109.838 108.800 -0.202 0.000 2.314 320 G HA2 0.128 4.086 3.960 -0.002 0.000 0.292 320 G HA3 0.128 4.086 3.960 -0.002 0.000 0.292 320 G C 0.814 175.650 174.900 -0.106 0.000 1.059 320 G CA 0.032 45.069 45.100 -0.104 0.000 0.982 320 G HN 1.772 nan 8.290 nan 0.000 0.505 321 G N -1.323 107.395 108.800 -0.135 0.000 2.273 321 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.280 321 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.280 321 G C -0.003 174.834 174.900 -0.105 0.000 1.047 321 G CA 1.435 46.466 45.100 -0.116 0.000 0.869 321 G HN 1.659 nan 8.290 nan 0.000 0.502 322 E N -1.059 119.062 120.200 -0.131 0.000 2.392 322 E HA 0.512 4.861 4.350 -0.002 0.000 0.279 322 E C -0.071 176.454 176.600 -0.125 0.000 0.964 322 E CA -1.274 55.064 56.400 -0.104 0.000 0.777 322 E CB 0.976 30.630 29.700 -0.077 0.000 1.249 322 E HN 0.001 nan 8.360 nan 0.000 0.449 323 I N 2.561 123.080 120.570 -0.086 0.000 2.517 323 I HA 0.165 4.333 4.170 -0.002 0.000 0.285 323 I C 0.411 176.497 176.117 -0.052 0.000 1.106 323 I CA 0.218 61.474 61.300 -0.073 0.000 1.402 323 I CB 0.178 38.148 38.000 -0.049 0.000 1.399 323 I HN 0.551 nan 8.210 nan 0.000 0.535 324 A N 6.399 129.195 122.820 -0.040 0.000 2.366 324 A HA 0.221 4.540 4.320 -0.002 0.000 0.272 324 A C 0.027 177.641 177.584 0.049 0.000 1.135 324 A CA -0.396 51.669 52.037 0.047 0.000 0.804 324 A CB 0.198 19.331 19.000 0.222 0.000 1.064 324 A HN 0.684 nan 8.150 nan 0.000 0.499 325 D N 3.010 123.444 120.400 0.057 0.000 2.453 325 D HA 0.542 5.181 4.640 -0.002 0.000 0.238 325 D C -1.075 175.290 176.300 0.108 0.000 1.088 325 D CA 0.049 54.094 54.000 0.075 0.000 0.854 325 D CB 0.524 41.375 40.800 0.086 0.000 1.076 325 D HN 0.444 nan 8.370 nan 0.000 0.533 326 L N 2.628 123.914 121.223 0.106 0.000 2.381 326 L HA 0.562 4.901 4.340 -0.002 0.000 0.268 326 L C -0.955 175.979 176.870 0.106 0.000 0.997 326 L CA -1.043 53.870 54.840 0.121 0.000 0.818 326 L CB 2.241 44.335 42.059 0.058 0.000 1.310 326 L HN 0.225 nan 8.230 nan 0.000 0.416 327 W N 3.928 125.264 121.300 0.061 0.000 2.417 327 W HA 0.710 5.369 4.660 -0.002 0.000 0.315 327 W C -0.924 175.626 176.519 0.051 0.000 1.045 327 W CA -0.192 57.207 57.345 0.089 0.000 1.221 327 W CB 1.319 30.843 29.460 0.106 0.000 1.309 327 W HN 0.124 nan 8.180 nan 0.000 0.453 328 L N 3.762 125.103 121.223 0.196 0.000 2.410 328 L HA 0.439 4.777 4.340 -0.002 0.000 0.270 328 L C 0.610 177.451 176.870 -0.048 0.000 0.983 328 L CA -1.074 53.790 54.840 0.041 0.000 0.822 328 L CB 1.907 43.959 42.059 -0.012 0.000 1.285 328 L HN 0.447 nan 8.230 nan 0.000 0.409 329 S N 0.988 116.557 115.700 -0.218 0.000 2.569 329 S HA -0.012 4.457 4.470 -0.002 0.000 0.274 329 S C 1.175 175.537 174.600 -0.396 0.000 1.353 329 S CA -0.083 57.842 58.200 -0.458 0.000 1.023 329 S CB 0.506 63.088 63.200 -1.031 0.000 0.876 329 S HN 0.832 nan 8.310 nan 0.000 0.540 330 N N 1.508 119.953 118.700 -0.424 0.000 2.223 330 N HA -0.146 4.592 4.740 -0.002 0.000 0.185 330 N C 1.523 176.867 175.510 -0.277 0.000 1.016 330 N CA 1.433 54.245 53.050 -0.397 0.000 0.863 330 N CB -0.991 37.285 38.487 -0.353 0.000 0.983 330 N HN 0.450 nan 8.380 nan 0.000 0.429 331 V N 2.269 121.939 119.914 -0.406 0.000 2.261 331 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 331 V C 2.114 178.022 176.094 -0.310 0.000 1.047 331 V CA 2.046 64.035 62.300 -0.518 0.000 1.015 331 V CB -0.567 30.696 31.823 -0.933 0.000 0.642 331 V HN 0.253 nan 8.190 nan 0.000 0.446 332 D N -0.244 119.972 120.400 -0.307 0.000 2.144 332 D HA -0.128 4.510 4.640 -0.002 0.000 0.200 332 D C 2.047 178.260 176.300 -0.145 0.000 0.978 332 D CA 1.101 54.979 54.000 -0.204 0.000 0.833 332 D CB -0.099 40.587 40.800 -0.191 0.000 0.961 332 D HN 0.323 nan 8.370 nan 0.000 0.470 333 L N 1.691 122.836 121.223 -0.131 0.000 2.017 333 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 333 L C 2.011 178.866 176.870 -0.024 0.000 1.073 333 L CA 1.757 56.563 54.840 -0.057 0.000 0.745 333 L CB -0.452 41.605 42.059 -0.004 0.000 0.894 333 L HN -0.171 nan 8.230 nan 0.000 0.432 334 E N -0.304 119.879 120.200 -0.029 0.000 2.110 334 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 334 E C 2.371 178.984 176.600 0.022 0.000 0.988 334 E CA 1.268 57.675 56.400 0.011 0.000 0.804 334 E CB -0.430 29.279 29.700 0.015 0.000 0.745 334 E HN 0.518 nan 8.360 nan 0.000 0.458 335 L N 0.291 121.506 121.223 -0.014 0.000 2.012 335 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 335 L C 2.712 179.557 176.870 -0.041 0.000 1.073 335 L CA 1.147 55.953 54.840 -0.058 0.000 0.748 335 L CB -0.316 41.628 42.059 -0.192 0.000 0.891 335 L HN 0.188 nan 8.230 nan 0.000 0.431 336 M N -0.253 119.323 119.600 -0.040 0.000 2.086 336 M HA -0.269 4.210 4.480 -0.002 0.000 0.261 336 M C 2.262 178.622 176.300 0.099 0.000 1.067 336 M CA 1.862 57.179 55.300 0.029 0.000 1.116 336 M CB -0.055 32.460 32.600 -0.142 0.000 1.348 336 M HN 0.075 nan 8.290 nan 0.000 0.407 337 K N -0.244 120.177 120.400 0.035 0.000 2.147 337 K HA -0.223 4.095 4.320 -0.002 0.000 0.205 337 K C 1.906 178.496 176.600 -0.016 0.000 1.049 337 K CA 1.701 58.003 56.287 0.025 0.000 0.936 337 K CB -0.212 32.308 32.500 0.033 0.000 0.722 337 K HN 0.520 nan 8.250 nan 0.000 0.446 338 E N 0.161 120.359 120.200 -0.003 0.000 2.112 338 E HA -0.151 4.197 4.350 -0.002 0.000 0.190 338 E C 1.514 177.858 176.600 -0.427 0.000 0.979 338 E CA 0.861 57.197 56.400 -0.107 0.000 0.814 338 E CB 0.192 29.924 29.700 0.054 0.000 0.762 338 E HN 0.485 nan 8.360 nan 0.000 0.460 339 H N -1.982 116.845 119.070 -0.405 0.000 2.562 339 H HA 0.078 4.632 4.556 -0.002 0.000 0.267 339 H C -0.183 174.767 175.328 -0.629 0.000 0.959 339 H CA 0.213 55.882 56.048 -0.631 0.000 1.204 339 H CB 0.611 30.141 29.762 -0.387 0.000 1.430 339 H HN 0.074 nan 8.280 nan 0.000 0.545 340 Y N 0.716 120.920 120.300 -0.161 0.000 2.499 340 Y HA 0.180 4.729 4.550 -0.002 0.000 0.347 340 Y C -0.129 175.723 175.900 -0.079 0.000 0.987 340 Y CA -1.269 56.789 58.100 -0.071 0.000 1.044 340 Y CB 1.385 39.822 38.460 -0.038 0.000 1.245 340 Y HN -0.064 nan 8.280 nan 0.000 0.461 341 D N 3.195 123.684 120.400 0.148 0.000 2.312 341 D HA 0.305 4.943 4.640 -0.002 0.000 0.252 341 D C -0.599 175.742 176.300 0.067 0.000 1.150 341 D CA 0.144 54.156 54.000 0.020 0.000 0.870 341 D CB 1.083 41.874 40.800 -0.014 0.000 1.153 341 D HN 0.365 nan 8.370 nan 0.000 0.457 342 L N 2.450 123.623 121.223 -0.084 0.000 2.322 342 L HA 0.423 4.762 4.340 -0.002 0.000 0.279 342 L C -0.667 176.059 176.870 -0.241 0.000 1.036 342 L CA -0.909 53.922 54.840 -0.014 0.000 0.807 342 L CB 0.787 42.844 42.059 -0.004 0.000 1.226 342 L HN 0.270 nan 8.230 nan 0.000 0.433 343 Y N 0.947 121.267 120.300 0.034 0.000 2.462 343 Y HA 0.307 4.856 4.550 -0.002 0.000 0.346 343 Y C 0.304 176.190 175.900 -0.024 0.000 0.976 343 Y CA -1.225 56.877 58.100 0.003 0.000 1.044 343 Y CB 1.500 39.958 38.460 -0.003 0.000 1.230 343 Y HN 0.582 nan 8.280 nan 0.000 0.455 344 N N -0.060 118.708 118.700 0.114 0.000 2.714 344 N HA -0.159 4.579 4.740 -0.002 0.000 0.252 344 N C -1.063 174.434 175.510 -0.022 0.000 1.014 344 N CA 0.447 53.522 53.050 0.041 0.000 0.735 344 N CB -1.237 37.275 38.487 0.042 0.000 0.924 344 N HN 0.304 nan 8.380 nan 0.000 0.540 345 V N 0.398 120.275 119.914 -0.061 0.000 2.479 345 V HA 0.030 4.149 4.120 -0.002 0.000 0.281 345 V C 0.979 176.944 176.094 -0.215 0.000 1.031 345 V CA 0.188 62.376 62.300 -0.186 0.000 1.038 345 V CB 1.173 32.843 31.823 -0.255 0.000 0.981 345 V HN 0.246 nan 8.190 nan 0.000 0.478 346 E N 4.714 124.753 120.200 -0.268 0.000 2.145 346 E HA 0.319 4.668 4.350 -0.002 0.000 0.262 346 E C -1.522 174.907 176.600 -0.286 0.000 0.883 346 E CA -0.683 55.598 56.400 -0.198 0.000 0.748 346 E CB 0.859 30.471 29.700 -0.147 0.000 1.140 346 E HN 0.663 nan 8.360 nan 0.000 0.417 347 Y N 4.924 125.191 120.300 -0.055 0.000 2.504 347 Y HA 0.168 4.716 4.550 -0.002 0.000 0.351 347 Y C 0.962 176.814 175.900 -0.079 0.000 0.988 347 Y CA -0.248 57.825 58.100 -0.045 0.000 1.239 347 Y CB 0.563 39.039 38.460 0.027 0.000 1.128 347 Y HN 0.589 nan 8.280 nan 0.000 0.525 348 I N 1.210 121.734 120.570 -0.077 0.000 2.368 348 I HA -0.052 4.117 4.170 -0.002 0.000 0.238 348 I C 0.838 176.920 176.117 -0.057 0.000 1.076 348 I CA 0.765 61.963 61.300 -0.170 0.000 1.397 348 I CB 0.042 37.726 38.000 -0.527 0.000 1.141 348 I HN 0.594 nan 8.210 nan 0.000 0.430 349 S N -1.198 114.448 115.700 -0.090 0.000 2.683 349 S HA 0.788 5.256 4.470 -0.002 0.000 0.269 349 S C -0.589 173.810 174.600 -0.335 0.000 1.165 349 S CA -0.171 57.952 58.200 -0.128 0.000 0.840 349 S CB 1.527 64.677 63.200 -0.082 0.000 1.169 349 S HN 0.439 nan 8.310 nan 0.000 0.490 350 G N -0.578 107.681 108.800 -0.902 0.000 2.489 350 G HA2 0.567 4.525 3.960 -0.002 0.000 0.305 350 G HA3 0.567 4.525 3.960 -0.002 0.000 0.305 350 G C -2.402 171.959 174.900 -0.899 0.000 1.311 350 G CA -0.814 43.780 45.100 -0.845 0.000 0.813 350 G HN 0.947 nan 8.290 nan 0.000 0.480 351 L N 0.560 121.666 121.223 -0.195 0.000 2.385 351 L HA 0.583 4.922 4.340 -0.002 0.000 0.273 351 L C -0.162 176.858 176.870 0.250 0.000 0.990 351 L CA -0.919 53.902 54.840 -0.032 0.000 0.821 351 L CB 2.422 44.491 42.059 0.017 0.000 1.279 351 L HN 0.781 nan 8.230 nan 0.000 0.412 352 K N 1.611 122.107 120.400 0.160 0.000 2.267 352 K HA 0.798 5.117 4.320 -0.002 0.000 0.246 352 K C -1.538 175.031 176.600 -0.051 0.000 0.954 352 K CA -0.623 55.833 56.287 0.281 0.000 0.824 352 K CB 2.185 34.982 32.500 0.496 0.000 1.167 352 K HN 0.207 nan 8.250 nan 0.000 0.431 353 F N 0.909 121.079 119.950 0.368 0.000 2.556 353 F HA 0.382 4.908 4.527 -0.002 0.000 0.314 353 F C 0.020 175.786 175.800 -0.057 0.000 1.106 353 F CA -1.009 57.105 58.000 0.190 0.000 0.911 353 F CB 2.245 41.256 39.000 0.019 0.000 1.190 353 F HN 0.358 nan 8.300 nan 0.000 0.448 354 K N 1.678 121.899 120.400 -0.298 0.000 2.440 354 K HA 0.583 4.901 4.320 -0.002 0.000 0.270 354 K C -0.418 175.929 176.600 -0.421 0.000 0.980 354 K CA -0.086 55.802 56.287 -0.666 0.000 0.953 354 K CB 0.531 32.332 32.500 -1.165 0.000 0.925 354 K HN 0.711 nan 8.250 nan 0.000 0.497 355 A N 1.024 123.738 122.820 -0.178 0.000 2.572 355 A HA 0.631 4.949 4.320 -0.002 0.000 0.295 355 A C -0.996 176.721 177.584 0.222 0.000 1.072 355 A CA -0.552 51.529 52.037 0.074 0.000 0.691 355 A CB 2.359 21.374 19.000 0.025 0.000 1.291 355 A HN 0.548 nan 8.150 nan 0.000 0.404 356 T N 0.009 114.681 114.554 0.197 0.000 2.889 356 T HA 0.680 5.029 4.350 -0.002 0.000 0.315 356 T C -0.161 174.555 174.700 0.027 0.000 1.291 356 T CA 0.359 62.506 62.100 0.079 0.000 1.028 356 T CB 1.384 70.235 68.868 -0.028 0.000 1.235 356 T HN 1.668 nan 8.240 nan 0.000 0.491 357 T N -0.073 114.473 114.554 -0.013 0.000 2.902 357 T HA 0.607 4.955 4.350 -0.002 0.000 0.280 357 T C 1.319 175.978 174.700 -0.068 0.000 0.992 357 T CA 0.540 62.616 62.100 -0.039 0.000 1.015 357 T CB 0.839 69.670 68.868 -0.062 0.000 1.044 357 T HN 1.864 nan 8.240 nan 0.000 0.520 358 G N 0.253 109.006 108.800 -0.079 0.000 2.176 358 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.253 358 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.253 358 G C 0.709 175.557 174.900 -0.087 0.000 0.979 358 G CA 0.276 45.310 45.100 -0.110 0.000 0.641 358 G HN 0.758 nan 8.290 nan 0.000 0.530 359 L N -1.191 119.963 121.223 -0.115 0.000 2.201 359 L HA 0.170 4.508 4.340 -0.002 0.000 0.212 359 L C 2.108 178.867 176.870 -0.186 0.000 1.105 359 L CA 1.224 55.922 54.840 -0.237 0.000 0.775 359 L CB -0.227 41.588 42.059 -0.406 0.000 0.913 359 L HN 0.328 nan 8.230 nan 0.000 0.440 360 F N -1.801 118.297 119.950 0.246 0.000 2.653 360 F HA 0.114 4.639 4.527 -0.002 0.000 0.304 360 F C 1.912 177.928 175.800 0.360 0.000 1.092 360 F CA -0.279 57.953 58.000 0.386 0.000 1.279 360 F CB 0.101 39.265 39.000 0.273 0.000 1.044 360 F HN -0.235 nan 8.300 nan 0.000 0.564 361 K N 0.954 121.515 120.400 0.268 0.000 2.032 361 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 361 K C 1.525 178.328 176.600 0.339 0.000 1.048 361 K CA 1.763 58.143 56.287 0.154 0.000 0.927 361 K CB -0.357 32.089 32.500 -0.089 0.000 0.712 361 K HN 0.045 nan 8.250 nan 0.000 0.441 362 D N -0.837 119.731 120.400 0.279 0.000 2.117 362 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 362 D C 1.730 178.230 176.300 0.334 0.000 0.982 362 D CA 0.718 54.862 54.000 0.241 0.000 0.828 362 D CB -0.249 40.645 40.800 0.156 0.000 0.967 362 D HN 0.117 nan 8.370 nan 0.000 0.464 363 F N 1.306 121.476 119.950 0.366 0.000 2.102 363 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 363 F C 2.144 178.239 175.800 0.490 0.000 1.105 363 F CA 1.254 59.545 58.000 0.486 0.000 1.239 363 F CB -0.179 39.241 39.000 0.700 0.000 0.991 363 F HN -0.137 nan 8.300 nan 0.000 0.474 364 I N 0.005 120.937 120.570 0.603 0.000 2.315 364 I HA -0.257 3.911 4.170 -0.002 0.000 0.248 364 I C 1.922 178.197 176.117 0.263 0.000 1.117 364 I CA 1.241 62.806 61.300 0.442 0.000 1.404 364 I CB -0.594 37.746 38.000 0.567 0.000 1.071 364 I HN 0.084 nan 8.210 nan 0.000 0.419 365 D N 1.037 121.617 120.400 0.299 0.000 2.123 365 D HA -0.225 4.413 4.640 -0.002 0.000 0.196 365 D C 2.052 178.393 176.300 0.069 0.000 0.992 365 D CA 1.236 55.344 54.000 0.181 0.000 0.833 365 D CB -0.194 40.721 40.800 0.191 0.000 0.954 365 D HN 0.281 nan 8.370 nan 0.000 0.455 366 K N -0.349 120.034 120.400 -0.027 0.000 2.002 366 K HA -0.163 4.155 4.320 -0.002 0.000 0.209 366 K C 2.128 178.527 176.600 -0.336 0.000 1.048 366 K CA 1.286 57.418 56.287 -0.258 0.000 0.930 366 K CB -0.271 31.956 32.500 -0.456 0.000 0.714 366 K HN 0.170 nan 8.250 nan 0.000 0.438 367 W N 0.699 121.924 121.300 -0.126 0.000 2.518 367 W HA -0.007 4.652 4.660 -0.002 0.000 0.273 367 W C 2.260 178.754 176.519 -0.042 0.000 1.247 367 W CA 0.850 58.121 57.345 -0.124 0.000 1.288 367 W CB -0.185 29.110 29.460 -0.276 0.000 1.107 367 W HN 0.117 nan 8.180 nan 0.000 0.586 368 T N -0.347 114.302 114.554 0.159 0.000 2.777 368 T HA -0.299 4.050 4.350 -0.002 0.000 0.266 368 T C 1.370 176.110 174.700 0.066 0.000 1.040 368 T CA 1.532 63.689 62.100 0.095 0.000 1.141 368 T CB -0.743 68.155 68.868 0.050 0.000 0.868 368 T HN 0.179 nan 8.240 nan 0.000 0.444 369 Y N 1.615 121.894 120.300 -0.035 0.000 2.128 369 Y HA -0.144 4.405 4.550 -0.002 0.000 0.284 369 Y C 2.020 177.887 175.900 -0.055 0.000 1.154 369 Y CA 1.083 59.150 58.100 -0.055 0.000 1.149 369 Y CB -0.476 37.934 38.460 -0.084 0.000 0.976 369 Y HN 0.159 nan 8.280 nan 0.000 0.505 370 I N 0.362 120.946 120.570 0.022 0.000 2.226 370 I HA -0.337 3.831 4.170 -0.002 0.000 0.245 370 I C 2.614 178.705 176.117 -0.044 0.000 1.100 370 I CA 1.822 63.104 61.300 -0.030 0.000 1.374 370 I CB -0.496 37.509 38.000 0.008 0.000 1.057 370 I HN 0.173 nan 8.210 nan 0.000 0.413 371 K N 0.802 121.212 120.400 0.017 0.000 2.032 371 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 371 K C 2.150 178.704 176.600 -0.077 0.000 1.048 371 K CA 2.315 58.599 56.287 -0.004 0.000 0.927 371 K CB -0.224 32.295 32.500 0.033 0.000 0.712 371 K HN 0.468 nan 8.250 nan 0.000 0.441 372 T N -2.049 112.431 114.554 -0.124 0.000 2.915 372 T HA -0.082 4.267 4.350 -0.002 0.000 0.269 372 T C 1.715 176.290 174.700 -0.208 0.000 1.071 372 T CA 1.488 63.496 62.100 -0.154 0.000 1.132 372 T CB -0.432 68.336 68.868 -0.166 0.000 0.878 372 T HN 0.388 nan 8.240 nan 0.000 0.479 373 T N -1.360 113.017 114.554 -0.294 0.000 3.092 373 T HA 0.459 4.808 4.350 -0.002 0.000 0.258 373 T C 0.442 175.042 174.700 -0.166 0.000 1.031 373 T CA -0.597 61.329 62.100 -0.290 0.000 0.925 373 T CB 0.085 68.650 68.868 -0.505 0.000 1.036 373 T HN 0.279 nan 8.240 nan 0.000 0.544 374 S N 0.677 116.302 115.700 -0.125 0.000 2.671 374 S HA 0.754 5.223 4.470 -0.002 0.000 0.299 374 S C -0.900 173.654 174.600 -0.077 0.000 1.116 374 S CA -0.936 57.215 58.200 -0.082 0.000 0.912 374 S CB 2.207 65.372 63.200 -0.058 0.000 1.130 374 S HN 0.254 nan 8.310 nan 0.000 0.501 375 E N -0.267 119.891 120.200 -0.070 0.000 2.423 375 E HA 0.660 5.008 4.350 -0.002 0.000 0.269 375 E C 0.678 177.221 176.600 -0.096 0.000 0.948 375 E CA -0.227 56.127 56.400 -0.076 0.000 0.802 375 E CB 1.309 30.974 29.700 -0.058 0.000 1.339 375 E HN 0.840 nan 8.360 nan 0.000 0.445 376 G N 1.094 109.829 108.800 -0.109 0.000 2.634 376 G HA2 -0.400 3.558 3.960 -0.002 0.000 0.309 376 G HA3 -0.400 3.558 3.960 -0.002 0.000 0.309 376 G C 1.027 175.766 174.900 -0.268 0.000 1.265 376 G CA 1.854 46.873 45.100 -0.135 0.000 0.998 376 G HN 0.724 nan 8.290 nan 0.000 0.551 377 A N -0.604 122.067 122.820 -0.248 0.000 1.873 377 A HA 0.023 4.342 4.320 -0.002 0.000 0.218 377 A C 2.654 179.991 177.584 -0.411 0.000 1.193 377 A CA 2.722 54.480 52.037 -0.464 0.000 0.629 377 A CB -0.475 18.513 19.000 -0.020 0.000 0.826 377 A HN 0.951 nan 8.150 nan 0.000 0.447 378 I N -0.777 119.693 120.570 -0.167 0.000 2.315 378 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 378 I C 2.518 178.588 176.117 -0.079 0.000 1.117 378 I CA 1.713 62.972 61.300 -0.069 0.000 1.404 378 I CB -0.231 37.769 38.000 -0.000 0.000 1.071 378 I HN 0.395 nan 8.210 nan 0.000 0.419 379 K N 0.599 120.923 120.400 -0.127 0.000 2.057 379 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 379 K C 2.224 178.736 176.600 -0.148 0.000 1.049 379 K CA 1.355 57.578 56.287 -0.107 0.000 0.931 379 K CB 0.090 32.520 32.500 -0.116 0.000 0.714 379 K HN 0.192 nan 8.250 nan 0.000 0.440 380 Q N 0.619 120.229 119.800 -0.316 0.000 2.119 380 Q HA -0.112 4.227 4.340 -0.002 0.000 0.201 380 Q C 2.215 178.097 176.000 -0.197 0.000 0.972 380 Q CA 1.178 56.766 55.803 -0.359 0.000 0.847 380 Q CB -0.238 28.001 28.738 -0.831 0.000 0.903 380 Q HN 0.392 nan 8.270 nan 0.000 0.433 381 L N 0.018 121.119 121.223 -0.203 0.000 2.093 381 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 381 L C 2.392 179.201 176.870 -0.102 0.000 1.085 381 L CA 0.902 55.700 54.840 -0.071 0.000 0.755 381 L CB -0.627 41.422 42.059 -0.016 0.000 0.904 381 L HN 0.108 nan 8.230 nan 0.000 0.435 382 A N 0.466 123.292 122.820 0.010 0.000 1.902 382 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 382 A C 2.318 179.907 177.584 0.007 0.000 1.181 382 A CA 1.778 53.885 52.037 0.117 0.000 0.623 382 A CB -0.343 18.837 19.000 0.300 0.000 0.818 382 A HN 0.311 nan 8.150 nan 0.000 0.443 383 K N -0.918 119.491 120.400 0.015 0.000 2.057 383 K HA -0.114 4.204 4.320 -0.002 0.000 0.207 383 K C 1.874 178.502 176.600 0.047 0.000 1.049 383 K CA 1.363 57.675 56.287 0.043 0.000 0.931 383 K CB -0.359 32.168 32.500 0.045 0.000 0.714 383 K HN 0.361 nan 8.250 nan 0.000 0.440 384 L N 0.856 122.099 121.223 0.033 0.000 2.046 384 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 384 L C 2.054 178.893 176.870 -0.051 0.000 1.077 384 L CA 1.671 56.539 54.840 0.047 0.000 0.747 384 L CB -0.277 41.837 42.059 0.091 0.000 0.896 384 L HN 0.211 nan 8.230 nan 0.000 0.432 385 M N -1.256 118.211 119.600 -0.221 0.000 2.117 385 M HA -0.185 4.293 4.480 -0.002 0.000 0.262 385 M C 2.346 178.641 176.300 -0.008 0.000 1.065 385 M CA 1.716 56.815 55.300 -0.335 0.000 1.114 385 M CB -1.071 30.803 32.600 -1.209 0.000 1.361 385 M HN 0.278 nan 8.290 nan 0.000 0.408 386 L N -0.393 120.841 121.223 0.018 0.000 2.093 386 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 386 L C 1.820 178.816 176.870 0.211 0.000 1.085 386 L CA 1.252 56.220 54.840 0.214 0.000 0.755 386 L CB -0.621 41.538 42.059 0.167 0.000 0.904 386 L HN 0.439 nan 8.230 nan 0.000 0.435 387 N N -1.474 117.313 118.700 0.145 0.000 2.415 387 N HA -0.044 4.695 4.740 -0.002 0.000 0.176 387 N C 1.309 176.875 175.510 0.093 0.000 1.042 387 N CA 0.427 53.571 53.050 0.157 0.000 0.902 387 N CB 0.294 38.870 38.487 0.149 0.000 0.986 387 N HN 0.103 nan 8.380 nan 0.000 0.447 388 S N 0.385 116.110 115.700 0.041 0.000 2.577 388 S HA 0.116 4.585 4.470 -0.002 0.000 0.219 388 S C 1.281 175.830 174.600 -0.084 0.000 0.962 388 S CA -0.196 57.978 58.200 -0.043 0.000 0.921 388 S CB 0.308 63.482 63.200 -0.043 0.000 0.789 388 S HN 0.197 nan 8.310 nan 0.000 0.497 389 L N 1.651 122.855 121.223 -0.032 0.000 2.084 389 L HA 0.112 4.451 4.340 -0.002 0.000 0.202 389 L C 2.098 178.943 176.870 -0.042 0.000 1.074 389 L CA 1.579 56.370 54.840 -0.080 0.000 0.757 389 L CB -1.059 40.920 42.059 -0.134 0.000 0.918 389 L HN 0.453 nan 8.230 nan 0.000 0.444 390 Y N -0.519 119.751 120.300 -0.050 0.000 2.207 390 Y HA 0.019 4.568 4.550 -0.002 0.000 0.287 390 Y C 2.041 177.996 175.900 0.092 0.000 1.156 390 Y CA 1.344 59.448 58.100 0.008 0.000 1.182 390 Y CB -1.583 36.788 38.460 -0.148 0.000 0.979 390 Y HN 0.096 nan 8.280 nan 0.000 0.521 391 G N 1.103 109.362 108.800 -0.900 0.000 2.470 391 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.220 391 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.220 391 G C 1.614 176.372 174.900 -0.237 0.000 1.121 391 G CA 0.577 45.280 45.100 -0.661 0.000 0.766 391 G HN 0.283 nan 8.290 nan 0.000 0.553 392 K N 0.024 120.296 120.400 -0.213 0.000 2.288 392 K HA 0.052 4.371 4.320 -0.002 0.000 0.201 392 K C 1.943 178.398 176.600 -0.242 0.000 1.048 392 K CA 0.298 56.446 56.287 -0.232 0.000 0.956 392 K CB -0.358 31.957 32.500 -0.309 0.000 0.746 392 K HN 0.434 nan 8.250 nan 0.000 0.461 393 F N 0.977 120.853 119.950 -0.123 0.000 2.234 393 F HA -0.110 4.416 4.527 -0.002 0.000 0.299 393 F C 1.870 177.578 175.800 -0.152 0.000 1.087 393 F CA 0.970 58.911 58.000 -0.098 0.000 1.340 393 F CB -0.126 38.823 39.000 -0.085 0.000 1.031 393 F HN -0.067 nan 8.300 nan 0.000 0.500 394 A N -0.676 122.092 122.820 -0.087 0.000 2.610 394 A HA 0.279 4.597 4.320 -0.002 0.000 0.286 394 A C 0.701 178.189 177.584 -0.161 0.000 1.306 394 A CA -0.248 51.615 52.037 -0.291 0.000 0.942 394 A CB -0.718 17.740 19.000 -0.904 0.000 1.112 394 A HN 0.037 nan 8.150 nan 0.000 0.527 395 S N 0.883 116.523 115.700 -0.100 0.000 2.558 395 S HA -0.034 4.434 4.470 -0.002 0.000 0.293 395 S C 0.285 174.850 174.600 -0.058 0.000 1.292 395 S CA 0.043 58.202 58.200 -0.069 0.000 1.063 395 S CB 0.024 63.177 63.200 -0.079 0.000 0.831 395 S HN 0.701 nan 8.310 nan 0.000 0.499 396 N N 2.754 121.433 118.700 -0.035 0.000 2.458 396 N HA 0.228 4.967 4.740 -0.002 0.000 0.270 396 N C -1.725 173.765 175.510 -0.033 0.000 1.102 396 N CA -1.849 51.182 53.050 -0.032 0.000 0.967 396 N CB 0.833 39.315 38.487 -0.008 0.000 1.078 396 N HN 0.209 nan 8.380 nan 0.000 0.471 397 P HA -0.160 nan 4.420 nan 0.000 0.218 397 P C -0.535 176.751 177.300 -0.023 0.000 1.146 397 P CA 1.081 64.163 63.100 -0.029 0.000 0.813 397 P CB 0.082 31.763 31.700 -0.031 0.000 0.778 398 D N -0.029 120.359 120.400 -0.020 0.000 2.338 398 D HA 0.048 4.686 4.640 -0.002 0.000 0.255 398 D C 0.545 176.838 176.300 -0.011 0.000 1.237 398 D CA -0.027 53.966 54.000 -0.013 0.000 0.883 398 D CB 0.445 41.239 40.800 -0.009 0.000 1.087 398 D HN -0.074 nan 8.370 nan 0.000 0.485 399 V N 1.329 121.236 119.914 -0.012 0.000 3.006 399 V HA 0.289 4.408 4.120 -0.002 0.000 0.357 399 V C 0.588 176.680 176.094 -0.003 0.000 1.377 399 V CA -0.632 61.659 62.300 -0.015 0.000 1.198 399 V CB -0.406 31.398 31.823 -0.031 0.000 1.216 399 V HN 0.335 nan 8.190 nan 0.000 0.520 400 T N 2.574 117.129 114.554 0.001 0.000 2.934 400 T HA 0.452 4.800 4.350 -0.002 0.000 0.306 400 T C 0.826 175.528 174.700 0.003 0.000 1.042 400 T CA 1.122 63.224 62.100 0.005 0.000 1.145 400 T CB 0.953 69.821 68.868 0.000 0.000 0.982 400 T HN 0.801 nan 8.240 nan 0.000 0.544 401 G N 1.719 110.522 108.800 0.006 0.000 2.753 401 G HA2 0.709 4.668 3.960 -0.002 0.000 0.285 401 G HA3 0.709 4.668 3.960 -0.002 0.000 0.285 401 G C -0.866 174.009 174.900 -0.042 0.000 1.344 401 G CA -1.017 44.080 45.100 -0.006 0.000 1.050 401 G HN 0.791 nan 8.290 nan 0.000 0.532 402 K N -1.496 118.860 120.400 -0.075 0.000 2.375 402 K HA 0.701 5.020 4.320 -0.002 0.000 0.249 402 K C -1.615 174.927 176.600 -0.097 0.000 0.942 402 K CA -0.825 55.418 56.287 -0.073 0.000 0.806 402 K CB 2.618 35.074 32.500 -0.074 0.000 1.227 402 K HN 0.201 nan 8.250 nan 0.000 0.430 403 V N 3.269 123.080 119.914 -0.172 0.000 2.384 403 V HA 0.374 4.493 4.120 -0.002 0.000 0.287 403 V C -2.159 173.753 176.094 -0.303 0.000 1.020 403 V CA -2.021 59.933 62.300 -0.577 0.000 0.850 403 V CB 1.305 32.559 31.823 -0.948 0.000 0.987 403 V HN 0.822 nan 8.190 nan 0.000 0.436 404 P HA 0.353 nan 4.420 nan 0.000 0.278 404 P C -1.495 175.718 177.300 -0.145 0.000 1.238 404 P CA 0.002 62.867 63.100 -0.392 0.000 0.794 404 P CB 0.848 32.457 31.700 -0.151 0.000 0.955 405 Y N -0.256 119.840 120.300 -0.341 0.000 2.670 405 Y HA 0.598 5.147 4.550 -0.002 0.000 0.334 405 Y C -1.844 173.961 175.900 -0.159 0.000 1.185 405 Y CA -1.501 56.500 58.100 -0.165 0.000 1.053 405 Y CB 0.810 39.181 38.460 -0.148 0.000 1.298 405 Y HN 0.089 nan 8.280 nan 0.000 0.459 406 L N 3.766 124.905 121.223 -0.140 0.000 2.275 406 L HA 0.447 4.786 4.340 -0.002 0.000 0.288 406 L C -0.144 176.617 176.870 -0.182 0.000 1.046 406 L CA -0.818 53.882 54.840 -0.234 0.000 0.805 406 L CB 1.474 43.485 42.059 -0.079 0.000 1.193 406 L HN 0.711 nan 8.230 nan 0.000 0.426 407 K N 1.938 122.145 120.400 -0.322 0.000 2.187 407 K HA 0.032 4.350 4.320 -0.002 0.000 0.247 407 K C 0.793 177.381 176.600 -0.020 0.000 1.019 407 K CA -0.657 55.567 56.287 -0.106 0.000 0.893 407 K CB 0.809 33.222 32.500 -0.145 0.000 1.025 407 K HN 0.453 nan 8.250 nan 0.000 0.500 408 E N 1.358 121.573 120.200 0.025 0.000 2.160 408 E HA -0.195 4.153 4.350 -0.002 0.000 0.195 408 E C 1.260 177.855 176.600 -0.008 0.000 0.991 408 E CA 1.241 57.650 56.400 0.015 0.000 0.810 408 E CB -0.319 29.395 29.700 0.022 0.000 0.742 408 E HN 0.574 nan 8.360 nan 0.000 0.466 409 N N 0.019 118.707 118.700 -0.021 0.000 2.521 409 N HA -0.037 4.702 4.740 -0.002 0.000 0.188 409 N C 1.218 176.701 175.510 -0.044 0.000 1.146 409 N CA 1.082 54.115 53.050 -0.028 0.000 0.893 409 N CB 0.156 38.626 38.487 -0.027 0.000 0.975 409 N HN 0.168 nan 8.380 nan 0.000 0.451 410 G N -1.485 107.280 108.800 -0.059 0.000 2.176 410 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.253 410 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.253 410 G C 0.162 174.997 174.900 -0.107 0.000 0.979 410 G CA 0.223 45.280 45.100 -0.072 0.000 0.641 410 G HN 0.828 nan 8.290 nan 0.000 0.530 411 A N 0.675 123.419 122.820 -0.127 0.000 2.293 411 A HA 0.756 5.074 4.320 -0.002 0.000 0.302 411 A C 0.571 178.008 177.584 -0.245 0.000 1.119 411 A CA -0.515 51.426 52.037 -0.160 0.000 0.823 411 A CB 0.836 19.761 19.000 -0.125 0.000 1.097 411 A HN 0.843 nan 8.150 nan 0.000 0.491 412 L N 1.895 122.962 121.223 -0.260 0.000 2.410 412 L HA 0.463 4.801 4.340 -0.002 0.000 0.273 412 L C 0.684 177.262 176.870 -0.487 0.000 1.152 412 L CA 0.909 55.512 54.840 -0.395 0.000 0.855 412 L CB 0.467 42.343 42.059 -0.305 0.000 1.129 412 L HN 0.870 nan 8.230 nan 0.000 0.463 413 G N 3.666 111.954 108.800 -0.853 0.000 2.685 413 G HA2 0.660 4.619 3.960 -0.002 0.000 0.298 413 G HA3 0.660 4.619 3.960 -0.002 0.000 0.298 413 G C -1.714 172.667 174.900 -0.865 0.000 1.277 413 G CA -0.445 44.206 45.100 -0.748 0.000 0.986 413 G HN 0.398 nan 8.290 nan 0.000 0.487 414 F N -0.475 119.499 119.950 0.039 0.000 2.565 414 F HA 0.595 5.121 4.527 -0.002 0.000 0.313 414 F C 0.559 176.458 175.800 0.164 0.000 1.091 414 F CA -0.845 57.217 58.000 0.103 0.000 0.915 414 F CB 2.529 41.530 39.000 0.001 0.000 1.208 414 F HN 0.198 nan 8.300 nan 0.000 0.453 415 R N 1.701 122.322 120.500 0.201 0.000 2.668 415 R HA 0.621 4.960 4.340 -0.002 0.000 0.279 415 R C -1.317 174.978 176.300 -0.008 0.000 0.976 415 R CA -1.321 54.794 56.100 0.024 0.000 0.978 415 R CB 1.826 32.036 30.300 -0.149 0.000 1.133 415 R HN 0.475 nan 8.270 nan 0.000 0.484 416 L N 1.599 122.809 121.223 -0.022 0.000 2.455 416 L HA 0.221 4.560 4.340 -0.002 0.000 0.272 416 L C 0.446 177.274 176.870 -0.070 0.000 1.174 416 L CA 0.715 55.534 54.840 -0.034 0.000 0.869 416 L CB 0.834 42.881 42.059 -0.021 0.000 1.130 416 L HN 0.794 nan 8.230 nan 0.000 0.474 417 G N 3.786 112.543 108.800 -0.072 0.000 2.621 417 G HA2 0.189 4.147 3.960 -0.002 0.000 0.271 417 G HA3 0.189 4.147 3.960 -0.002 0.000 0.271 417 G C -0.522 174.364 174.900 -0.023 0.000 1.236 417 G CA -0.672 44.386 45.100 -0.070 0.000 0.958 417 G HN 0.726 nan 8.290 nan 0.000 0.512 418 E N 0.169 120.373 120.200 0.007 0.000 2.414 418 E HA -0.006 4.343 4.350 -0.002 0.000 0.263 418 E C 0.387 176.996 176.600 0.015 0.000 1.000 418 E CA 0.185 56.596 56.400 0.018 0.000 0.914 418 E CB 0.887 30.611 29.700 0.040 0.000 0.948 418 E HN 0.533 nan 8.360 nan 0.000 0.444 419 E N 2.877 123.082 120.200 0.008 0.000 2.502 419 E HA -0.123 4.225 4.350 -0.002 0.000 0.261 419 E C -0.571 176.036 176.600 0.010 0.000 0.974 419 E CA 0.591 56.995 56.400 0.006 0.000 0.936 419 E CB 0.546 30.248 29.700 0.003 0.000 0.926 419 E HN 0.435 nan 8.360 nan 0.000 0.459 420 E N 2.884 123.089 120.200 0.008 0.000 2.308 420 E HA 0.316 4.664 4.350 -0.002 0.000 0.275 420 E C -1.681 174.919 176.600 0.000 0.000 0.890 420 E CA -0.636 55.769 56.400 0.008 0.000 0.754 420 E CB 1.841 31.549 29.700 0.013 0.000 1.207 420 E HN 0.440 nan 8.360 nan 0.000 0.426 421 T N 3.267 117.820 114.554 -0.002 0.000 2.893 421 T HA 0.527 4.876 4.350 -0.002 0.000 0.291 421 T C -0.879 173.817 174.700 -0.006 0.000 1.028 421 T CA -0.961 61.136 62.100 -0.006 0.000 0.995 421 T CB 1.423 70.287 68.868 -0.006 0.000 1.051 421 T HN 0.529 nan 8.240 nan 0.000 0.470 422 K N 0.400 120.793 120.400 -0.010 0.000 2.409 422 K HA 0.664 4.983 4.320 -0.002 0.000 0.252 422 K C -1.453 175.145 176.600 -0.003 0.000 1.036 422 K CA -1.034 55.248 56.287 -0.008 0.000 0.871 422 K CB 1.166 33.657 32.500 -0.016 0.000 1.374 422 K HN 0.218 nan 8.250 nan 0.000 0.459 423 D N 2.429 122.834 120.400 0.007 0.000 2.443 423 D HA 0.152 4.790 4.640 -0.002 0.000 0.239 423 D C -2.077 174.235 176.300 0.021 0.000 1.136 423 D CA -0.883 53.131 54.000 0.023 0.000 0.879 423 D CB 0.431 41.258 40.800 0.044 0.000 1.195 423 D HN 0.304 nan 8.370 nan 0.000 0.443 424 P HA -0.022 nan 4.420 nan 0.000 0.269 424 P C 0.616 177.963 177.300 0.078 0.000 1.217 424 P CA -0.352 62.764 63.100 0.026 0.000 0.783 424 P CB 0.725 32.436 31.700 0.018 0.000 0.898 425 V N 0.241 120.200 119.914 0.074 0.000 2.450 425 V HA 0.021 4.140 4.120 -0.002 0.000 0.222 425 V C 0.180 176.456 176.094 0.303 0.000 1.102 425 V CA 1.126 63.516 62.300 0.150 0.000 1.102 425 V CB -0.763 31.066 31.823 0.010 0.000 0.715 425 V HN 0.500 nan 8.190 nan 0.000 0.491 426 Y N -0.249 120.127 120.300 0.125 0.000 2.477 426 Y HA 0.288 4.836 4.550 -0.002 0.000 0.332 426 Y C 0.991 176.959 175.900 0.114 0.000 1.151 426 Y CA -0.414 57.787 58.100 0.167 0.000 1.349 426 Y CB 0.729 39.321 38.460 0.219 0.000 1.108 426 Y HN 0.201 nan 8.280 nan 0.000 0.567 427 T N 3.544 117.976 114.554 -0.203 0.000 2.803 427 T HA -0.088 4.260 4.350 -0.002 0.000 0.269 427 T C -1.045 173.464 174.700 -0.319 0.000 1.052 427 T CA 1.761 63.700 62.100 -0.268 0.000 1.136 427 T CB -0.545 68.162 68.868 -0.268 0.000 0.864 427 T HN 0.420 nan 8.240 nan 0.000 0.467 428 P HA -0.036 nan 4.420 nan 0.000 0.218 428 P C 1.644 178.888 177.300 -0.093 0.000 1.148 428 P CA 0.808 63.676 63.100 -0.387 0.000 0.822 428 P CB -0.101 31.106 31.700 -0.822 0.000 0.784 429 M N -0.925 118.663 119.600 -0.020 0.000 2.086 429 M HA -0.057 4.421 4.480 -0.002 0.000 0.261 429 M C 2.197 178.519 176.300 0.036 0.000 1.067 429 M CA 2.104 57.426 55.300 0.037 0.000 1.116 429 M CB -1.978 30.470 32.600 -0.253 0.000 1.348 429 M HN -0.021 nan 8.290 nan 0.000 0.407 430 G N -0.718 108.087 108.800 0.007 0.000 2.440 430 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.218 430 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.218 430 G C 1.610 176.646 174.900 0.225 0.000 1.154 430 G CA 1.038 46.191 45.100 0.087 0.000 0.767 430 G HN 0.357 nan 8.290 nan 0.000 0.552 431 V N 0.153 120.122 119.914 0.091 0.000 2.282 431 V HA -0.187 3.932 4.120 -0.002 0.000 0.249 431 V C 2.500 178.595 176.094 0.002 0.000 1.057 431 V CA 1.889 64.269 62.300 0.133 0.000 1.032 431 V CB -0.559 31.247 31.823 -0.027 0.000 0.645 431 V HN 0.346 nan 8.190 nan 0.000 0.447 432 F N -0.942 119.019 119.950 0.018 0.000 2.293 432 F HA 0.066 4.591 4.527 -0.002 0.000 0.297 432 F C 2.091 177.988 175.800 0.162 0.000 1.089 432 F CA 1.030 59.045 58.000 0.025 0.000 1.377 432 F CB -0.320 38.705 39.000 0.042 0.000 1.051 432 F HN 0.042 nan 8.300 nan 0.000 0.511 433 I N -0.139 120.613 120.570 0.302 0.000 2.179 433 I HA -0.314 3.855 4.170 -0.002 0.000 0.242 433 I C 2.614 178.854 176.117 0.205 0.000 1.088 433 I CA 1.966 63.397 61.300 0.218 0.000 1.357 433 I CB -0.747 37.276 38.000 0.039 0.000 1.051 433 I HN 0.222 nan 8.210 nan 0.000 0.409 434 T N -1.061 113.603 114.554 0.184 0.000 2.904 434 T HA -0.005 4.344 4.350 -0.002 0.000 0.267 434 T C 1.981 176.754 174.700 0.121 0.000 1.059 434 T CA 0.814 63.038 62.100 0.206 0.000 1.137 434 T CB -0.376 68.600 68.868 0.180 0.000 0.879 434 T HN 0.311 nan 8.240 nan 0.000 0.467 435 A N 0.780 123.609 122.820 0.015 0.000 1.877 435 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 435 A C 2.138 179.681 177.584 -0.069 0.000 1.186 435 A CA 1.266 53.220 52.037 -0.138 0.000 0.620 435 A CB -1.413 17.329 19.000 -0.430 0.000 0.822 435 A HN 0.742 nan 8.150 nan 0.000 0.443 436 W N -0.425 120.893 121.300 0.029 0.000 2.388 436 W HA -0.021 4.637 4.660 -0.002 0.000 0.294 436 W C 2.766 179.318 176.519 0.055 0.000 1.212 436 W CA 1.021 58.392 57.345 0.044 0.000 1.271 436 W CB -0.024 29.457 29.460 0.035 0.000 1.126 436 W HN 0.414 nan 8.180 nan 0.000 0.535 437 A N 0.650 123.601 122.820 0.220 0.000 1.877 437 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 437 A C 1.937 179.545 177.584 0.040 0.000 1.186 437 A CA 1.646 53.685 52.037 0.005 0.000 0.620 437 A CB -0.748 18.103 19.000 -0.250 0.000 0.822 437 A HN 0.264 nan 8.150 nan 0.000 0.443 438 R N -2.148 118.395 120.500 0.071 0.000 2.091 438 R HA -0.178 4.161 4.340 -0.002 0.000 0.238 438 R C 2.177 178.465 176.300 -0.021 0.000 1.136 438 R CA 1.752 57.865 56.100 0.023 0.000 0.959 438 R CB -0.631 29.669 30.300 0.001 0.000 0.856 438 R HN 0.715 nan 8.270 nan 0.000 0.437 439 Y N 1.872 122.133 120.300 -0.066 0.000 2.114 439 Y HA -0.286 4.263 4.550 -0.002 0.000 0.282 439 Y C 2.293 178.220 175.900 0.045 0.000 1.165 439 Y CA 2.132 60.209 58.100 -0.038 0.000 1.148 439 Y CB -0.441 38.041 38.460 0.036 0.000 0.972 439 Y HN -0.035 nan 8.280 nan 0.000 0.504 440 T N -0.578 114.122 114.554 0.242 0.000 2.635 440 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 440 T C 1.744 176.571 174.700 0.212 0.000 1.040 440 T CA 2.278 64.491 62.100 0.188 0.000 1.156 440 T CB -0.704 68.231 68.868 0.110 0.000 0.863 440 T HN 0.425 nan 8.240 nan 0.000 0.430 441 T N 1.733 116.393 114.554 0.176 0.000 2.770 441 T HA 0.120 4.468 4.350 -0.002 0.000 0.263 441 T C 2.038 176.763 174.700 0.040 0.000 1.039 441 T CA 0.769 63.047 62.100 0.297 0.000 1.142 441 T CB -0.344 68.681 68.868 0.261 0.000 0.868 441 T HN 0.294 nan 8.240 nan 0.000 0.435 442 I N 1.879 122.319 120.570 -0.217 0.000 2.252 442 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 442 I C 2.939 178.893 176.117 -0.273 0.000 1.102 442 I CA 1.522 62.568 61.300 -0.423 0.000 1.385 442 I CB -0.694 36.867 38.000 -0.733 0.000 1.064 442 I HN 0.410 nan 8.210 nan 0.000 0.414 443 T N -0.793 113.577 114.554 -0.306 0.000 2.821 443 T HA -0.070 4.279 4.350 -0.002 0.000 0.267 443 T C 2.012 176.595 174.700 -0.195 0.000 1.046 443 T CA 0.947 62.874 62.100 -0.288 0.000 1.139 443 T CB -0.463 68.101 68.868 -0.507 0.000 0.871 443 T HN 0.324 nan 8.240 nan 0.000 0.454 444 A N 2.065 124.785 122.820 -0.167 0.000 1.873 444 A HA 0.350 4.668 4.320 -0.002 0.000 0.215 444 A C 2.868 180.270 177.584 -0.303 0.000 1.186 444 A CA 1.904 53.760 52.037 -0.301 0.000 0.616 444 A CB -1.478 17.181 19.000 -0.568 0.000 0.823 444 A HN 0.752 nan 8.150 nan 0.000 0.442 445 A N -0.927 121.768 122.820 -0.208 0.000 1.883 445 A HA -0.241 4.077 4.320 -0.002 0.000 0.217 445 A C 2.172 179.724 177.584 -0.053 0.000 1.186 445 A CA 2.271 54.246 52.037 -0.102 0.000 0.624 445 A CB -0.565 18.441 19.000 0.010 0.000 0.822 445 A HN 0.536 nan 8.150 nan 0.000 0.444 446 Q N -0.198 119.559 119.800 -0.071 0.000 2.119 446 Q HA 0.005 4.343 4.340 -0.002 0.000 0.201 446 Q C 2.005 177.939 176.000 -0.109 0.000 0.972 446 Q CA 2.027 57.789 55.803 -0.069 0.000 0.847 446 Q CB -0.678 28.001 28.738 -0.097 0.000 0.903 446 Q HN 0.560 nan 8.270 nan 0.000 0.433 447 A N -0.978 121.761 122.820 -0.135 0.000 2.024 447 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 447 A C 1.715 179.227 177.584 -0.119 0.000 1.164 447 A CA 1.498 53.451 52.037 -0.139 0.000 0.643 447 A CB -0.552 18.350 19.000 -0.164 0.000 0.806 447 A HN 0.520 nan 8.150 nan 0.000 0.451 448 C N -1.754 117.477 119.300 -0.114 0.000 2.647 448 C HA 0.321 4.780 4.460 -0.002 0.000 0.296 448 C C 1.545 176.523 174.990 -0.020 0.000 1.403 448 C CA -0.734 58.228 59.018 -0.094 0.000 1.781 448 C CB -2.435 25.207 27.740 -0.163 0.000 2.464 448 C HN 0.664 nan 8.230 nan 0.000 0.559 449 Y N 3.606 123.842 120.300 -0.107 0.000 2.193 449 Y HA -0.264 4.284 4.550 -0.002 0.000 0.285 449 Y C 2.145 178.044 175.900 -0.000 0.000 1.166 449 Y CA 2.549 60.611 58.100 -0.063 0.000 1.181 449 Y CB -0.040 38.325 38.460 -0.158 0.000 0.976 449 Y HN 0.533 nan 8.280 nan 0.000 0.520 450 D N -0.642 119.785 120.400 0.045 0.000 2.309 450 D HA -0.174 4.464 4.640 -0.002 0.000 0.212 450 D C 1.505 177.798 176.300 -0.012 0.000 0.968 450 D CA 1.346 55.352 54.000 0.011 0.000 0.882 450 D CB -0.449 40.372 40.800 0.035 0.000 0.918 450 D HN 0.424 nan 8.370 nan 0.000 0.503 451 R N -1.156 119.327 120.500 -0.030 0.000 2.487 451 R HA 0.281 4.620 4.340 -0.002 0.000 0.272 451 R C 0.007 176.281 176.300 -0.043 0.000 0.928 451 R CA -0.713 55.380 56.100 -0.012 0.000 1.077 451 R CB 0.649 30.932 30.300 -0.029 0.000 1.265 451 R HN 0.077 nan 8.270 nan 0.000 0.537 452 I N 1.299 121.835 120.570 -0.057 0.000 2.533 452 I HA 0.002 4.171 4.170 -0.002 0.000 0.284 452 I C 0.881 176.957 176.117 -0.068 0.000 1.109 452 I CA 0.334 61.618 61.300 -0.027 0.000 1.412 452 I CB 0.588 38.631 38.000 0.071 0.000 1.396 452 I HN 0.071 nan 8.210 nan 0.000 0.543 453 I N 6.948 127.374 120.570 -0.241 0.000 2.947 453 I HA 0.134 4.303 4.170 -0.002 0.000 0.263 453 I C -0.578 175.312 176.117 -0.378 0.000 1.130 453 I CA 0.014 60.981 61.300 -0.554 0.000 1.448 453 I CB 0.065 37.499 38.000 -0.944 0.000 1.222 453 I HN 0.536 nan 8.210 nan 0.000 0.453 454 Y N 0.367 120.433 120.300 -0.390 0.000 2.521 454 Y HA 0.478 5.027 4.550 -0.002 0.000 0.328 454 Y C -1.563 174.283 175.900 -0.090 0.000 1.151 454 Y CA -1.672 56.193 58.100 -0.391 0.000 1.054 454 Y CB 1.451 39.460 38.460 -0.752 0.000 1.338 454 Y HN -0.082 nan 8.280 nan 0.000 0.453 455 C N 3.768 122.735 119.300 -0.556 0.000 2.563 455 C HA 0.648 5.107 4.460 -0.002 0.000 0.314 455 C C -1.183 173.372 174.990 -0.726 0.000 1.199 455 C CA -0.587 58.230 59.018 -0.335 0.000 1.564 455 C CB 1.450 29.307 27.740 0.195 0.000 2.173 455 C HN 0.769 nan 8.230 nan 0.000 0.485 456 D N 0.945 121.150 120.400 -0.326 0.000 2.330 456 D HA 0.395 5.034 4.640 -0.002 0.000 0.249 456 D C 0.661 177.016 176.300 0.091 0.000 1.306 456 D CA 0.307 54.225 54.000 -0.136 0.000 0.956 456 D CB 0.636 41.423 40.800 -0.022 0.000 1.261 456 D HN 0.756 nan 8.370 nan 0.000 0.544 457 T N 2.183 116.813 114.554 0.126 0.000 13.275 457 T HA -0.301 4.048 4.350 -0.002 0.000 0.419 457 T C 0.667 175.425 174.700 0.097 0.000 1.444 457 T CA 1.914 64.102 62.100 0.147 0.000 2.363 457 T CB -1.170 67.798 68.868 0.166 0.000 2.804 457 T HN 0.584 nan 8.240 nan 0.000 0.610 458 D N 1.153 121.613 120.400 0.100 0.000 2.513 458 D HA 0.445 5.083 4.640 -0.002 0.000 0.222 458 D C -0.184 176.236 176.300 0.201 0.000 1.210 458 D CA -0.067 53.950 54.000 0.028 0.000 0.825 458 D CB 0.419 41.183 40.800 -0.061 0.000 1.037 458 D HN 0.466 nan 8.370 nan 0.000 0.506 459 S N 0.354 116.264 115.700 0.351 0.000 2.536 459 S HA 0.701 5.170 4.470 -0.002 0.000 0.287 459 S C -0.310 174.586 174.600 0.493 0.000 1.101 459 S CA -0.966 57.534 58.200 0.500 0.000 0.950 459 S CB 1.819 65.282 63.200 0.440 0.000 1.056 459 S HN 0.355 nan 8.310 nan 0.000 0.481 460 I N -0.290 120.587 120.570 0.511 0.000 2.545 460 I HA 0.613 4.781 4.170 -0.002 0.000 0.292 460 I C -1.058 175.324 176.117 0.440 0.000 1.040 460 I CA -0.661 60.850 61.300 0.352 0.000 1.068 460 I CB 1.706 39.733 38.000 0.043 0.000 1.251 460 I HN 0.606 nan 8.210 nan 0.000 0.424 461 H N 6.404 125.558 119.070 0.140 0.000 2.505 461 H HA 0.631 5.186 4.556 -0.002 0.000 0.338 461 H C -1.006 174.330 175.328 0.014 0.000 1.057 461 H CA -0.844 55.287 56.048 0.138 0.000 1.202 461 H CB 2.382 32.228 29.762 0.140 0.000 1.466 461 H HN 0.411 nan 8.280 nan 0.000 0.499 462 L N 2.180 123.468 121.223 0.109 0.000 2.341 462 L HA 0.318 4.657 4.340 -0.002 0.000 0.267 462 L C 0.756 177.567 176.870 -0.098 0.000 1.009 462 L CA -1.080 53.749 54.840 -0.018 0.000 0.819 462 L CB 2.220 44.292 42.059 0.021 0.000 1.323 462 L HN 0.642 nan 8.230 nan 0.000 0.425 463 T N -1.047 113.428 114.554 -0.132 0.000 2.860 463 T HA 0.567 4.915 4.350 -0.002 0.000 0.299 463 T C 0.476 175.116 174.700 -0.099 0.000 1.045 463 T CA 0.240 62.277 62.100 -0.104 0.000 1.071 463 T CB 1.361 70.221 68.868 -0.014 0.000 0.985 463 T HN 1.160 nan 8.240 nan 0.000 0.537 464 G N 0.916 109.652 108.800 -0.106 0.000 2.814 464 G HA2 -0.024 3.934 3.960 -0.002 0.000 0.677 464 G HA3 -0.024 3.934 3.960 -0.002 0.000 0.677 464 G C 0.390 175.205 174.900 -0.141 0.000 1.429 464 G CA 0.296 45.342 45.100 -0.090 0.000 0.868 464 G HN 1.894 nan 8.290 nan 0.000 0.553 465 T N -2.829 111.664 114.554 -0.102 0.000 3.043 465 T HA 0.416 4.764 4.350 -0.002 0.000 0.272 465 T C 0.319 174.960 174.700 -0.098 0.000 0.990 465 T CA 0.706 62.738 62.100 -0.113 0.000 0.897 465 T CB 0.547 69.371 68.868 -0.075 0.000 1.111 465 T HN 0.576 nan 8.240 nan 0.000 0.529 466 E N 1.534 121.693 120.200 -0.068 0.000 2.231 466 E HA 0.433 4.782 4.350 -0.002 0.000 0.277 466 E C -0.139 176.442 176.600 -0.032 0.000 0.999 466 E CA -0.727 55.644 56.400 -0.047 0.000 0.827 466 E CB 1.967 31.650 29.700 -0.029 0.000 1.101 466 E HN 0.459 nan 8.360 nan 0.000 0.393 467 I N 4.294 124.858 120.570 -0.010 0.000 2.668 467 I HA -0.014 4.154 4.170 -0.002 0.000 0.285 467 I C -1.964 174.136 176.117 -0.028 0.000 1.168 467 I CA -1.390 59.941 61.300 0.052 0.000 1.424 467 I CB 0.037 38.083 38.000 0.077 0.000 1.377 467 I HN 0.073 nan 8.210 nan 0.000 0.560 468 P HA 0.001 nan 4.420 nan 0.000 0.265 468 P C 0.007 177.243 177.300 -0.107 0.000 1.193 468 P CA -0.034 62.998 63.100 -0.114 0.000 0.765 468 P CB 0.529 32.120 31.700 -0.181 0.000 0.823 469 D N 1.795 122.152 120.400 -0.072 0.000 2.133 469 D HA -0.143 4.496 4.640 -0.002 0.000 0.195 469 D C 1.849 178.107 176.300 -0.069 0.000 0.997 469 D CA 1.073 55.040 54.000 -0.055 0.000 0.840 469 D CB -0.482 40.295 40.800 -0.039 0.000 0.947 469 D HN 0.108 nan 8.370 nan 0.000 0.452 470 V N 1.472 121.331 119.914 -0.092 0.000 2.594 470 V HA -0.162 3.957 4.120 -0.002 0.000 0.253 470 V C 1.914 177.935 176.094 -0.122 0.000 1.069 470 V CA 1.313 63.554 62.300 -0.098 0.000 1.082 470 V CB -0.278 31.480 31.823 -0.108 0.000 0.680 470 V HN 0.336 nan 8.190 nan 0.000 0.469 471 I N -4.499 115.965 120.570 -0.178 0.000 4.018 471 I HA 0.213 4.382 4.170 -0.002 0.000 0.337 471 I C 1.885 177.934 176.117 -0.114 0.000 1.327 471 I CA 0.217 61.389 61.300 -0.212 0.000 1.100 471 I CB -0.362 37.365 38.000 -0.454 0.000 1.025 471 I HN 0.020 nan 8.210 nan 0.000 0.396 472 K N 2.202 122.563 120.400 -0.064 0.000 2.152 472 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 472 K C 1.341 177.979 176.600 0.063 0.000 1.048 472 K CA 2.146 58.436 56.287 0.004 0.000 0.933 472 K CB -0.231 32.273 32.500 0.007 0.000 0.721 472 K HN 0.613 nan 8.250 nan 0.000 0.447 473 D N 0.575 121.010 120.400 0.058 0.000 2.363 473 D HA -0.102 4.537 4.640 -0.002 0.000 0.220 473 D C 1.319 177.731 176.300 0.188 0.000 0.994 473 D CA 0.525 54.590 54.000 0.108 0.000 0.890 473 D CB -0.288 40.554 40.800 0.072 0.000 0.906 473 D HN 0.482 nan 8.370 nan 0.000 0.530 474 I N -2.654 118.017 120.570 0.168 0.000 3.856 474 I HA 0.339 4.508 4.170 -0.002 0.000 0.330 474 I C -0.648 175.725 176.117 0.428 0.000 1.546 474 I CA -0.694 60.737 61.300 0.218 0.000 1.132 474 I CB 0.682 38.732 38.000 0.083 0.000 1.157 474 I HN -0.315 nan 8.210 nan 0.000 0.440 475 V N 2.367 122.500 119.914 0.365 0.000 2.394 475 V HA 0.505 4.623 4.120 -0.002 0.000 0.282 475 V C -0.622 175.661 176.094 0.316 0.000 1.031 475 V CA -0.067 62.456 62.300 0.372 0.000 0.881 475 V CB 1.472 33.458 31.823 0.272 0.000 0.982 475 V HN 0.360 nan 8.190 nan 0.000 0.451 476 D N 5.672 126.242 120.400 0.284 0.000 2.886 476 D HA 0.278 4.917 4.640 -0.002 0.000 0.216 476 D C -2.322 174.044 176.300 0.110 0.000 1.256 476 D CA -1.097 52.959 54.000 0.093 0.000 0.844 476 D CB 3.436 44.126 40.800 -0.184 0.000 1.669 476 D HN 0.229 nan 8.370 nan 0.000 0.513 477 P HA -0.015 nan 4.420 nan 0.000 0.223 477 P C 0.536 177.857 177.300 0.036 0.000 1.151 477 P CA 0.984 64.122 63.100 0.064 0.000 0.787 477 P CB 0.778 32.498 31.700 0.034 0.000 0.788 478 K N -1.394 119.006 120.400 -0.000 0.000 2.550 478 K HA 0.156 4.475 4.320 -0.002 0.000 0.205 478 K C 0.664 177.247 176.600 -0.028 0.000 1.429 478 K CA -0.171 56.107 56.287 -0.016 0.000 0.997 478 K CB 0.518 32.997 32.500 -0.035 0.000 1.328 478 K HN -0.017 nan 8.250 nan 0.000 0.546 479 K N 2.104 122.455 120.400 -0.082 0.000 2.448 479 K HA 0.047 4.365 4.320 -0.002 0.000 0.278 479 K C -0.212 176.433 176.600 0.076 0.000 1.009 479 K CA -0.331 55.897 56.287 -0.098 0.000 0.995 479 K CB 0.481 32.715 32.500 -0.443 0.000 0.917 479 K HN -0.083 nan 8.250 nan 0.000 0.481 480 L N 2.622 123.883 121.223 0.064 0.000 2.559 480 L HA -0.002 4.337 4.340 -0.002 0.000 0.274 480 L C 1.144 178.095 176.870 0.136 0.000 1.205 480 L CA 1.854 56.725 54.840 0.053 0.000 0.907 480 L CB -0.198 41.833 42.059 -0.047 0.000 1.153 480 L HN 0.953 nan 8.230 nan 0.000 0.490 481 G N 2.401 111.217 108.800 0.027 0.000 2.199 481 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.254 481 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.254 481 G C 0.226 175.025 174.900 -0.168 0.000 0.982 481 G CA 0.349 45.395 45.100 -0.090 0.000 0.632 481 G HN 0.621 nan 8.290 nan 0.000 0.529 482 Y N -0.933 119.297 120.300 -0.116 0.000 2.326 482 Y HA 0.539 5.088 4.550 -0.002 0.000 0.324 482 Y C 0.599 176.436 175.900 -0.105 0.000 1.291 482 Y CA -0.789 57.283 58.100 -0.046 0.000 1.348 482 Y CB 0.587 39.076 38.460 0.049 0.000 1.294 482 Y HN 0.151 nan 8.280 nan 0.000 0.525 483 W N 1.523 122.953 121.300 0.217 0.000 2.335 483 W HA 0.580 5.239 4.660 -0.002 0.000 0.306 483 W C -0.396 176.296 176.519 0.289 0.000 1.216 483 W CA -0.536 56.935 57.345 0.210 0.000 1.237 483 W CB 0.634 30.172 29.460 0.129 0.000 1.243 483 W HN 0.447 nan 8.180 nan 0.000 0.493 484 A N 3.286 126.374 122.820 0.448 0.000 2.328 484 A HA 0.189 4.508 4.320 -0.002 0.000 0.284 484 A C -0.508 177.329 177.584 0.422 0.000 1.160 484 A CA -0.595 51.654 52.037 0.352 0.000 0.818 484 A CB 0.009 19.124 19.000 0.193 0.000 1.087 484 A HN 0.758 nan 8.150 nan 0.000 0.504 485 H N 2.014 121.200 119.070 0.193 0.000 3.086 485 H HA 0.075 4.630 4.556 -0.002 0.000 0.265 485 H C 0.805 176.061 175.328 -0.119 0.000 1.092 485 H CA 0.390 56.338 56.048 -0.167 0.000 1.487 485 H CB 0.504 30.167 29.762 -0.164 0.000 1.514 485 H HN 0.960 nan 8.280 nan 0.000 0.497 486 E N 3.508 123.671 120.200 -0.062 0.000 2.102 486 E HA -0.029 4.320 4.350 -0.002 0.000 0.190 486 E C -0.276 176.216 176.600 -0.180 0.000 0.971 486 E CA 0.603 56.956 56.400 -0.078 0.000 0.821 486 E CB 0.425 30.137 29.700 0.019 0.000 0.777 486 E HN 0.649 nan 8.360 nan 0.000 0.460 487 S N -1.428 114.161 115.700 -0.185 0.000 2.611 487 S HA 0.459 4.927 4.470 -0.002 0.000 0.268 487 S C -0.862 173.724 174.600 -0.023 0.000 1.156 487 S CA -1.021 57.097 58.200 -0.136 0.000 0.817 487 S CB 1.976 65.166 63.200 -0.016 0.000 1.122 487 S HN -0.035 nan 8.310 nan 0.000 0.466 488 T N 2.293 116.869 114.554 0.036 0.000 2.861 488 T HA 0.702 5.051 4.350 -0.002 0.000 0.287 488 T C -0.985 173.784 174.700 0.115 0.000 1.003 488 T CA -0.552 61.589 62.100 0.069 0.000 0.977 488 T CB 0.613 69.570 68.868 0.148 0.000 0.996 488 T HN 0.693 nan 8.240 nan 0.000 0.448 489 F N 0.582 120.538 119.950 0.009 0.000 2.538 489 F HA 0.726 5.252 4.527 -0.002 0.000 0.325 489 F C 0.986 176.609 175.800 -0.295 0.000 1.066 489 F CA -1.531 56.357 58.000 -0.187 0.000 0.946 489 F CB 1.594 40.542 39.000 -0.087 0.000 1.199 489 F HN 0.498 nan 8.300 nan 0.000 0.473 490 K N 0.843 121.033 120.400 -0.349 0.000 2.128 490 K HA 0.208 4.526 4.320 -0.002 0.000 0.202 490 K C -0.110 176.509 176.600 0.032 0.000 1.050 490 K CA 0.656 56.724 56.287 -0.365 0.000 0.966 490 K CB 0.312 32.405 32.500 -0.678 0.000 0.759 490 K HN 0.915 nan 8.250 nan 0.000 0.454 491 R N -1.458 119.124 120.500 0.137 0.000 2.733 491 R HA 0.703 5.042 4.340 -0.002 0.000 0.272 491 R C -1.807 174.634 176.300 0.235 0.000 1.029 491 R CA -1.011 55.211 56.100 0.202 0.000 0.888 491 R CB 1.522 31.792 30.300 -0.050 0.000 1.251 491 R HN 0.010 nan 8.270 nan 0.000 0.464 492 A N 0.755 123.723 122.820 0.247 0.000 2.599 492 A HA 0.739 5.057 4.320 -0.002 0.000 0.290 492 A C -1.703 175.972 177.584 0.152 0.000 1.101 492 A CA -0.896 51.149 52.037 0.014 0.000 0.674 492 A CB 2.284 20.906 19.000 -0.630 0.000 1.277 492 A HN 0.652 nan 8.150 nan 0.000 0.419 493 K N 0.748 121.080 120.400 -0.113 0.000 2.581 493 K HA 0.533 4.851 4.320 -0.002 0.000 0.249 493 K C -2.285 174.273 176.600 -0.070 0.000 0.966 493 K CA -0.328 55.988 56.287 0.047 0.000 0.811 493 K CB 1.279 33.841 32.500 0.102 0.000 1.223 493 K HN 0.632 nan 8.250 nan 0.000 0.438 494 Y N 4.562 124.873 120.300 0.019 0.000 2.331 494 Y HA 0.272 4.821 4.550 -0.002 0.000 0.338 494 Y C 0.931 176.821 175.900 -0.018 0.000 0.976 494 Y CA -0.634 57.448 58.100 -0.030 0.000 1.137 494 Y CB 1.329 39.666 38.460 -0.204 0.000 1.172 494 Y HN 0.461 nan 8.280 nan 0.000 0.478 495 L N 2.314 123.577 121.223 0.067 0.000 2.286 495 L HA 0.288 4.627 4.340 -0.002 0.000 0.203 495 L C 0.667 177.523 176.870 -0.023 0.000 1.068 495 L CA 0.547 55.357 54.840 -0.050 0.000 0.811 495 L CB 0.121 42.031 42.059 -0.250 0.000 0.989 495 L HN 0.438 nan 8.230 nan 0.000 0.467 496 R N -0.504 119.995 120.500 -0.001 0.000 2.752 496 R HA 0.311 4.649 4.340 -0.002 0.000 0.271 496 R C -1.004 175.333 176.300 0.063 0.000 1.026 496 R CA -0.794 55.317 56.100 0.018 0.000 0.901 496 R CB 0.860 31.162 30.300 0.003 0.000 1.243 496 R HN -0.003 nan 8.270 nan 0.000 0.463 497 Q N 1.692 121.563 119.800 0.118 0.000 2.304 497 Q HA -0.061 4.277 4.340 -0.002 0.000 0.315 497 Q C -0.188 175.941 176.000 0.215 0.000 1.075 497 Q CA 1.094 57.047 55.803 0.249 0.000 0.988 497 Q CB 0.216 29.077 28.738 0.205 0.000 1.146 497 Q HN 0.371 nan 8.270 nan 0.000 0.383 498 K N 0.245 120.843 120.400 0.331 0.000 3.088 498 K HA -0.190 4.129 4.320 -0.002 0.000 0.273 498 K C -0.840 175.808 176.600 0.080 0.000 1.111 498 K CA 1.000 57.440 56.287 0.254 0.000 0.803 498 K CB -1.604 31.017 32.500 0.201 0.000 1.226 498 K HN 0.607 nan 8.250 nan 0.000 0.485 499 T N 0.636 115.229 114.554 0.065 0.000 3.103 499 T HA 0.442 4.791 4.350 -0.002 0.000 0.352 499 T C -0.995 173.764 174.700 0.098 0.000 1.048 499 T CA -0.764 61.359 62.100 0.038 0.000 1.175 499 T CB 0.172 69.066 68.868 0.044 0.000 1.029 499 T HN 0.307 nan 8.240 nan 0.000 0.498 500 Y N 1.033 121.236 120.300 -0.161 0.000 2.656 500 Y HA 0.824 5.373 4.550 -0.002 0.000 0.334 500 Y C -1.552 173.864 175.900 -0.807 0.000 1.179 500 Y CA -2.007 55.802 58.100 -0.486 0.000 1.050 500 Y CB 1.065 38.865 38.460 -1.101 0.000 1.308 500 Y HN 0.495 nan 8.280 nan 0.000 0.456 501 I N -0.109 119.957 120.570 -0.840 0.000 2.785 501 I HA 0.804 4.973 4.170 -0.002 0.000 0.302 501 I C -1.501 174.221 176.117 -0.657 0.000 1.069 501 I CA -1.209 59.490 61.300 -1.001 0.000 1.045 501 I CB 2.660 39.815 38.000 -1.409 0.000 1.236 501 I HN 0.787 nan 8.210 nan 0.000 0.429 502 Q N 2.377 121.878 119.800 -0.498 0.000 2.315 502 Q HA 0.367 4.706 4.340 -0.002 0.000 0.273 502 Q C -1.870 174.143 176.000 0.021 0.000 1.053 502 Q CA -0.829 54.817 55.803 -0.260 0.000 0.817 502 Q CB 2.912 31.467 28.738 -0.305 0.000 1.326 502 Q HN 0.553 nan 8.270 nan 0.000 0.423 503 D N 2.549 123.066 120.400 0.195 0.000 2.380 503 D HA 0.338 4.976 4.640 -0.002 0.000 0.230 503 D C -0.690 175.582 176.300 -0.046 0.000 1.154 503 D CA 0.043 54.117 54.000 0.124 0.000 0.859 503 D CB 0.596 41.406 40.800 0.017 0.000 1.045 503 D HN 0.334 nan 8.370 nan 0.000 0.495 504 I N 2.728 123.274 120.570 -0.040 0.000 2.359 504 I HA 0.171 4.340 4.170 -0.002 0.000 0.294 504 I C 0.112 176.164 176.117 -0.108 0.000 0.987 504 I CA -0.923 60.347 61.300 -0.049 0.000 1.225 504 I CB 0.835 38.846 38.000 0.019 0.000 1.366 504 I HN 0.204 nan 8.210 nan 0.000 0.466 505 Y N 6.539 126.783 120.300 -0.094 0.000 2.544 505 Y HA 0.166 4.714 4.550 -0.002 0.000 0.330 505 Y C 0.414 176.291 175.900 -0.038 0.000 1.136 505 Y CA -0.063 57.908 58.100 -0.215 0.000 1.417 505 Y CB 0.414 38.654 38.460 -0.366 0.000 1.229 505 Y HN 0.326 nan 8.280 nan 0.000 0.532 506 M N 4.227 123.968 119.600 0.235 0.000 2.530 506 M HA 0.392 4.870 4.480 -0.002 0.000 0.307 506 M C -0.901 175.531 176.300 0.220 0.000 1.161 506 M CA -1.100 54.307 55.300 0.178 0.000 0.903 506 M CB 2.458 35.132 32.600 0.124 0.000 1.711 506 M HN 0.548 nan 8.290 nan 0.000 0.451 507 K N 0.215 120.695 120.400 0.134 0.000 2.316 507 K HA 0.559 4.878 4.320 -0.002 0.000 0.251 507 K C -0.562 176.072 176.600 0.056 0.000 0.934 507 K CA -0.802 55.545 56.287 0.099 0.000 0.802 507 K CB 2.651 35.197 32.500 0.077 0.000 1.171 507 K HN 0.545 nan 8.250 nan 0.000 0.426 508 E N 2.862 123.086 120.200 0.039 0.000 2.259 508 E HA 0.152 4.501 4.350 -0.002 0.000 0.281 508 E C -1.249 175.359 176.600 0.014 0.000 1.037 508 E CA -0.473 55.941 56.400 0.024 0.000 0.854 508 E CB 1.251 30.961 29.700 0.016 0.000 1.051 508 E HN 0.473 nan 8.360 nan 0.000 0.409 509 V N 4.895 124.815 119.914 0.011 0.000 2.524 509 V HA 0.114 4.232 4.120 -0.002 0.000 0.297 509 V C -0.522 175.573 176.094 0.002 0.000 1.035 509 V CA -0.859 61.443 62.300 0.004 0.000 0.867 509 V CB 1.710 33.535 31.823 0.003 0.000 1.004 509 V HN 0.803 nan 8.190 nan 0.000 0.426 510 D N 4.079 124.479 120.400 -0.000 0.000 2.699 510 D HA -0.182 4.457 4.640 -0.002 0.000 0.239 510 D C 1.320 177.620 176.300 -0.000 0.000 1.136 510 D CA 1.757 55.756 54.000 -0.002 0.000 0.668 510 D CB -1.034 39.764 40.800 -0.003 0.000 1.060 510 D HN 1.532 nan 8.370 nan 0.000 0.429 511 G N -0.728 108.072 108.800 0.001 0.000 2.184 511 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.264 511 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.264 511 G C 0.334 175.237 174.900 0.005 0.000 0.975 511 G CA 1.061 46.162 45.100 0.002 0.000 0.642 511 G HN 0.551 nan 8.290 nan 0.000 0.536 512 K N -0.780 119.624 120.400 0.006 0.000 2.400 512 K HA 0.787 5.106 4.320 -0.002 0.000 0.246 512 K C -0.347 176.261 176.600 0.014 0.000 0.995 512 K CA -1.036 55.255 56.287 0.008 0.000 0.840 512 K CB 1.914 34.417 32.500 0.004 0.000 1.293 512 K HN 0.065 nan 8.250 nan 0.000 0.445 513 L N 2.151 123.384 121.223 0.018 0.000 2.307 513 L HA 0.530 4.868 4.340 -0.002 0.000 0.284 513 L C -0.255 176.627 176.870 0.021 0.000 1.023 513 L CA -0.961 53.896 54.840 0.027 0.000 0.810 513 L CB 1.527 43.608 42.059 0.037 0.000 1.231 513 L HN 0.458 nan 8.230 nan 0.000 0.423 514 V N -0.338 119.590 119.914 0.024 0.000 3.126 514 V HA 0.556 4.675 4.120 -0.002 0.000 0.314 514 V C -0.451 175.655 176.094 0.021 0.000 1.138 514 V CA -1.108 61.200 62.300 0.013 0.000 1.034 514 V CB 1.915 33.739 31.823 0.003 0.000 1.075 514 V HN 0.626 nan 8.190 nan 0.000 0.442 515 E N 1.060 121.260 120.200 -0.000 0.000 2.414 515 E HA 0.530 4.879 4.350 -0.002 0.000 0.263 515 E C 0.435 177.036 176.600 0.002 0.000 1.000 515 E CA 1.232 57.629 56.400 -0.006 0.000 0.914 515 E CB 0.779 30.443 29.700 -0.060 0.000 0.948 515 E HN 1.086 nan 8.360 nan 0.000 0.444 516 G N 0.882 109.710 108.800 0.048 0.000 3.107 516 G HA2 0.659 4.618 3.960 -0.002 0.000 0.232 516 G HA3 0.659 4.618 3.960 -0.002 0.000 0.232 516 G C -0.844 174.066 174.900 0.016 0.000 1.339 516 G CA -0.420 44.714 45.100 0.058 0.000 1.033 516 G HN 0.549 nan 8.290 nan 0.000 0.567 517 S N -1.305 114.374 115.700 -0.035 0.000 2.661 517 S HA 0.599 5.068 4.470 -0.002 0.000 0.285 517 S C -2.438 171.871 174.600 -0.486 0.000 1.138 517 S CA -1.174 56.919 58.200 -0.179 0.000 0.855 517 S CB 2.200 65.355 63.200 -0.076 0.000 1.136 517 S HN 0.190 nan 8.310 nan 0.000 0.484 518 P HA -0.092 nan 4.420 nan 0.000 0.218 518 P C 0.478 177.667 177.300 -0.186 0.000 1.148 518 P CA 1.517 64.120 63.100 -0.829 0.000 0.822 518 P CB -0.197 31.232 31.700 -0.451 0.000 0.784 519 D N -2.128 118.205 120.400 -0.111 0.000 2.342 519 D HA 0.065 4.703 4.640 -0.002 0.000 0.221 519 D C -0.259 176.031 176.300 -0.016 0.000 1.101 519 D CA 0.051 54.030 54.000 -0.036 0.000 0.837 519 D CB -0.449 40.329 40.800 -0.037 0.000 0.938 519 D HN 0.046 nan 8.370 nan 0.000 0.508 520 D N 0.067 120.478 120.400 0.018 0.000 2.881 520 D HA 0.141 4.779 4.640 -0.002 0.000 0.238 520 D C -1.641 174.729 176.300 0.117 0.000 1.368 520 D CA -0.569 53.446 54.000 0.024 0.000 0.871 520 D CB -0.268 40.535 40.800 0.005 0.000 1.516 520 D HN 0.214 nan 8.370 nan 0.000 0.544 521 Y N -0.864 119.400 120.300 -0.059 0.000 2.624 521 Y HA 0.564 5.113 4.550 -0.002 0.000 0.334 521 Y C 0.216 176.132 175.900 0.027 0.000 1.155 521 Y CA -0.340 57.760 58.100 0.000 0.000 1.046 521 Y CB 1.175 39.662 38.460 0.046 0.000 1.316 521 Y HN -0.082 nan 8.280 nan 0.000 0.457 522 T N -3.062 111.505 114.554 0.021 0.000 2.954 522 T HA 0.387 4.736 4.350 -0.002 0.000 0.252 522 T C -0.348 174.389 174.700 0.061 0.000 0.983 522 T CA 0.367 62.423 62.100 -0.073 0.000 0.941 522 T CB 0.319 69.176 68.868 -0.019 0.000 1.141 522 T HN 0.676 nan 8.240 nan 0.000 0.500 523 D N 0.325 120.883 120.400 0.263 0.000 2.596 523 D HA 0.451 5.089 4.640 -0.002 0.000 0.262 523 D C -1.251 175.228 176.300 0.298 0.000 1.210 523 D CA -0.610 53.529 54.000 0.232 0.000 0.873 523 D CB 2.463 43.340 40.800 0.129 0.000 1.408 523 D HN 0.035 nan 8.370 nan 0.000 0.441 524 I N 1.274 121.955 120.570 0.184 0.000 2.433 524 I HA 0.216 4.385 4.170 -0.002 0.000 0.292 524 I C 0.158 176.329 176.117 0.091 0.000 1.001 524 I CA -0.564 60.799 61.300 0.104 0.000 1.119 524 I CB 1.721 39.756 38.000 0.058 0.000 1.289 524 I HN 0.195 nan 8.210 nan 0.000 0.438 525 K N 6.586 127.029 120.400 0.072 0.000 2.240 525 K HA 0.296 4.615 4.320 -0.002 0.000 0.271 525 K C -1.170 175.494 176.600 0.107 0.000 1.018 525 K CA -0.407 55.925 56.287 0.076 0.000 0.874 525 K CB 0.920 33.442 32.500 0.036 0.000 1.098 525 K HN 0.349 nan 8.250 nan 0.000 0.458 526 F N 3.682 123.617 119.950 -0.025 0.000 2.404 526 F HA 0.311 4.837 4.527 -0.002 0.000 0.358 526 F C -0.883 174.859 175.800 -0.097 0.000 1.120 526 F CA -0.079 57.897 58.000 -0.040 0.000 1.144 526 F CB 0.977 39.967 39.000 -0.017 0.000 1.133 526 F HN 0.360 nan 8.300 nan 0.000 0.495 527 S N 4.820 120.130 115.700 -0.650 0.000 2.473 527 S HA 0.713 5.181 4.470 -0.002 0.000 0.307 527 S C -1.019 173.021 174.600 -0.932 0.000 1.094 527 S CA -0.705 57.124 58.200 -0.618 0.000 1.070 527 S CB 1.786 64.795 63.200 -0.319 0.000 1.019 527 S HN 0.412 nan 8.310 nan 0.000 0.480 528 V N 4.393 123.822 119.914 -0.809 0.000 2.448 528 V HA 0.530 4.648 4.120 -0.002 0.000 0.295 528 V C -0.615 175.094 176.094 -0.642 0.000 1.025 528 V CA -0.807 60.987 62.300 -0.843 0.000 0.859 528 V CB 1.652 33.047 31.823 -0.713 0.000 0.988 528 V HN 0.646 nan 8.190 nan 0.000 0.431 529 K N 3.586 123.508 120.400 -0.796 0.000 2.483 529 K HA 0.644 4.962 4.320 -0.002 0.000 0.256 529 K C -1.422 174.880 176.600 -0.496 0.000 0.961 529 K CA -0.213 55.661 56.287 -0.689 0.000 0.873 529 K CB 1.762 33.608 32.500 -1.090 0.000 1.107 529 K HN 0.710 nan 8.250 nan 0.000 0.432 530 C N 1.682 120.841 119.300 -0.234 0.000 2.727 530 C HA 0.411 4.869 4.460 -0.002 0.000 0.369 530 C C 0.449 175.462 174.990 0.039 0.000 1.067 530 C CA -1.442 57.549 59.018 -0.044 0.000 1.273 530 C CB 0.929 28.705 27.740 0.059 0.000 1.778 530 C HN 0.885 nan 8.230 nan 0.000 0.467 531 A N 2.075 124.942 122.820 0.077 0.000 2.567 531 A HA 0.462 4.781 4.320 -0.002 0.000 0.240 531 A C 1.484 179.184 177.584 0.194 0.000 1.053 531 A CA 1.425 53.525 52.037 0.106 0.000 0.755 531 A CB -0.440 18.624 19.000 0.107 0.000 0.978 531 A HN 2.503 nan 8.150 nan 0.000 0.507 532 G N 1.299 110.190 108.800 0.152 0.000 2.217 532 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 532 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 532 G C 0.420 175.342 174.900 0.036 0.000 0.990 532 G CA 0.434 45.665 45.100 0.218 0.000 0.627 532 G HN 1.039 nan 8.290 nan 0.000 0.522 533 M N 2.913 122.433 119.600 -0.133 0.000 2.217 533 M HA 0.489 4.968 4.480 -0.002 0.000 0.354 533 M C 1.271 177.404 176.300 -0.278 0.000 1.225 533 M CA 0.581 55.578 55.300 -0.506 0.000 1.137 533 M CB 0.664 33.048 32.600 -0.360 0.000 1.576 533 M HN 0.483 nan 8.290 nan 0.000 0.461 534 T N 0.042 114.423 114.554 -0.289 0.000 2.881 534 T HA 0.269 4.617 4.350 -0.002 0.000 0.278 534 T C 0.590 175.222 174.700 -0.114 0.000 0.982 534 T CA -0.894 61.120 62.100 -0.144 0.000 0.989 534 T CB 0.846 69.651 68.868 -0.104 0.000 1.058 534 T HN 0.633 nan 8.240 nan 0.000 0.529 535 D N -0.164 120.199 120.400 -0.062 0.000 2.144 535 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 535 D C 1.876 178.158 176.300 -0.030 0.000 0.984 535 D CA 1.230 55.204 54.000 -0.044 0.000 0.834 535 D CB -0.127 40.662 40.800 -0.019 0.000 0.955 535 D HN 0.725 nan 8.370 nan 0.000 0.465 536 K N 0.364 120.753 120.400 -0.019 0.000 2.057 536 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 536 K C 2.121 178.722 176.600 0.002 0.000 1.050 536 K CA 0.739 57.026 56.287 0.001 0.000 0.935 536 K CB -0.045 32.466 32.500 0.019 0.000 0.715 536 K HN 0.092 nan 8.250 nan 0.000 0.439 537 I N 1.078 121.628 120.570 -0.034 0.000 2.353 537 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 537 I C 2.535 178.670 176.117 0.031 0.000 1.119 537 I CA 0.896 62.196 61.300 -0.001 0.000 1.417 537 I CB -0.212 37.706 38.000 -0.136 0.000 1.078 537 I HN 0.180 nan 8.210 nan 0.000 0.421 538 K N 1.803 122.173 120.400 -0.051 0.000 2.147 538 K HA -0.203 4.116 4.320 -0.002 0.000 0.205 538 K C 1.962 178.562 176.600 -0.001 0.000 1.049 538 K CA 1.394 57.639 56.287 -0.070 0.000 0.936 538 K CB 0.029 32.457 32.500 -0.120 0.000 0.722 538 K HN 0.257 nan 8.250 nan 0.000 0.446 539 K N 0.403 120.817 120.400 0.024 0.000 2.211 539 K HA -0.124 4.194 4.320 -0.002 0.000 0.204 539 K C 1.656 178.310 176.600 0.090 0.000 1.047 539 K CA 1.263 57.581 56.287 0.052 0.000 0.935 539 K CB 0.092 32.615 32.500 0.039 0.000 0.728 539 K HN 0.223 nan 8.250 nan 0.000 0.452 540 E N 0.446 120.724 120.200 0.131 0.000 2.435 540 E HA -0.015 4.334 4.350 -0.002 0.000 0.195 540 E C 0.279 177.035 176.600 0.260 0.000 1.029 540 E CA 0.269 56.789 56.400 0.200 0.000 0.865 540 E CB 0.244 30.108 29.700 0.273 0.000 0.833 540 E HN 0.004 nan 8.360 nan 0.000 0.510 541 V N 2.385 122.404 119.914 0.175 0.000 2.583 541 V HA 0.156 4.275 4.120 -0.002 0.000 0.287 541 V C 0.634 176.810 176.094 0.138 0.000 1.051 541 V CA -0.028 62.328 62.300 0.093 0.000 1.010 541 V CB 1.275 33.034 31.823 -0.106 0.000 0.988 541 V HN 0.212 nan 8.190 nan 0.000 0.478 542 T N 0.555 115.159 114.554 0.084 0.000 2.887 542 T HA 0.497 4.846 4.350 -0.002 0.000 0.292 542 T C 0.541 175.240 174.700 -0.001 0.000 1.087 542 T CA -0.515 61.533 62.100 -0.088 0.000 1.009 542 T CB 1.154 69.996 68.868 -0.043 0.000 1.203 542 T HN 0.163 nan 8.240 nan 0.000 0.518 543 F N 1.136 120.973 119.950 -0.188 0.000 2.161 543 F HA -0.021 4.505 4.527 -0.002 0.000 0.300 543 F C 2.360 178.199 175.800 0.065 0.000 1.089 543 F CA 1.836 59.834 58.000 -0.003 0.000 1.282 543 F CB -0.257 38.706 39.000 -0.061 0.000 1.010 543 F HN 0.723 nan 8.300 nan 0.000 0.485 544 E N -0.387 119.934 120.200 0.202 0.000 2.107 544 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 544 E C 1.576 178.269 176.600 0.155 0.000 0.982 544 E CA 1.337 57.829 56.400 0.155 0.000 0.809 544 E CB -0.334 29.423 29.700 0.095 0.000 0.756 544 E HN 0.459 nan 8.360 nan 0.000 0.459 545 N N 0.018 118.825 118.700 0.179 0.000 2.236 545 N HA -0.064 4.675 4.740 -0.002 0.000 0.196 545 N C -0.349 175.326 175.510 0.275 0.000 1.114 545 N CA -0.235 52.956 53.050 0.234 0.000 0.859 545 N CB -0.180 38.482 38.487 0.292 0.000 0.982 545 N HN 0.029 nan 8.380 nan 0.000 0.493 546 F N 3.323 123.272 119.950 -0.001 0.000 2.494 546 F HA 0.262 4.787 4.527 -0.002 0.000 0.351 546 F C 0.237 176.004 175.800 -0.056 0.000 1.205 546 F CA -0.654 57.266 58.000 -0.134 0.000 1.125 546 F CB -0.103 38.746 39.000 -0.251 0.000 1.268 546 F HN 0.114 nan 8.300 nan 0.000 0.593 547 K N 3.159 123.386 120.400 -0.289 0.000 2.555 547 K HA 0.552 4.870 4.320 -0.002 0.000 0.279 547 K C -1.623 174.845 176.600 -0.219 0.000 0.986 547 K CA -1.150 54.996 56.287 -0.235 0.000 0.880 547 K CB 1.191 33.664 32.500 -0.045 0.000 1.474 547 K HN 0.025 nan 8.250 nan 0.000 0.433 548 V N 1.487 121.294 119.914 -0.178 0.000 2.617 548 V HA 0.201 4.319 4.120 -0.002 0.000 0.304 548 V C 1.396 177.460 176.094 -0.050 0.000 1.040 548 V CA 2.077 64.305 62.300 -0.120 0.000 1.149 548 V CB 0.068 31.836 31.823 -0.092 0.000 0.914 548 V HN 1.134 nan 8.190 nan 0.000 0.487 549 G N 4.719 113.502 108.800 -0.029 0.000 2.232 549 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.226 549 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.226 549 G C 0.183 175.102 174.900 0.032 0.000 0.996 549 G CA 0.028 45.122 45.100 -0.009 0.000 0.626 549 G HN 0.877 nan 8.290 nan 0.000 0.509 550 F N 2.663 122.571 119.950 -0.070 0.000 2.604 550 F HA 0.448 4.974 4.527 -0.002 0.000 0.393 550 F C 0.486 176.297 175.800 0.018 0.000 1.043 550 F CA 1.229 59.220 58.000 -0.014 0.000 1.227 550 F CB 0.728 39.724 39.000 -0.006 0.000 1.016 550 F HN 0.269 nan 8.300 nan 0.000 0.556 551 S N 6.400 121.785 115.700 -0.525 0.000 2.546 551 S HA 0.695 5.164 4.470 -0.002 0.000 0.272 551 S C -1.419 172.957 174.600 -0.374 0.000 1.140 551 S CA -0.892 57.139 58.200 -0.282 0.000 0.920 551 S CB 0.926 64.043 63.200 -0.139 0.000 1.083 551 S HN 0.701 nan 8.310 nan 0.000 0.476 552 R N 2.635 123.068 120.500 -0.111 0.000 2.604 552 R HA 0.312 4.651 4.340 -0.002 0.000 0.281 552 R C -1.103 175.223 176.300 0.044 0.000 1.020 552 R CA -0.742 55.319 56.100 -0.065 0.000 0.899 552 R CB 1.643 31.923 30.300 -0.034 0.000 1.205 552 R HN 0.695 nan 8.270 nan 0.000 0.450 553 K N 3.247 123.654 120.400 0.011 0.000 2.518 553 K HA 0.293 4.612 4.320 -0.002 0.000 0.244 553 K C 0.186 176.806 176.600 0.032 0.000 1.232 553 K CA 0.244 56.548 56.287 0.029 0.000 1.189 553 K CB 0.150 32.653 32.500 0.005 0.000 1.737 553 K HN 0.503 nan 8.250 nan 0.000 0.333 554 M N 1.080 120.715 119.600 0.057 0.000 2.313 554 M HA 0.117 4.595 4.480 -0.002 0.000 0.400 554 M C -0.432 175.896 176.300 0.046 0.000 0.989 554 M CA -0.454 54.870 55.300 0.041 0.000 0.977 554 M CB 0.885 33.501 32.600 0.027 0.000 1.808 554 M HN -0.032 nan 8.290 nan 0.000 0.613 555 K N 3.044 123.491 120.400 0.079 0.000 2.262 555 K HA 0.358 4.677 4.320 -0.002 0.000 0.282 555 K C -2.694 173.950 176.600 0.074 0.000 1.066 555 K CA -1.905 54.430 56.287 0.080 0.000 0.901 555 K CB 0.694 33.306 32.500 0.187 0.000 1.089 555 K HN -0.175 nan 8.250 nan 0.000 0.476 556 P HA 0.123 nan 4.420 nan 0.000 0.271 556 P C -1.114 176.220 177.300 0.056 0.000 1.220 556 P CA -0.087 63.045 63.100 0.052 0.000 0.768 556 P CB 0.646 32.361 31.700 0.025 0.000 0.848 557 K N 4.174 124.612 120.400 0.064 0.000 2.397 557 K HA 0.439 4.757 4.320 -0.002 0.000 0.253 557 K C -2.732 173.911 176.600 0.072 0.000 0.932 557 K CA -2.346 53.979 56.287 0.064 0.000 0.795 557 K CB 2.072 34.609 32.500 0.062 0.000 1.159 557 K HN 0.257 nan 8.250 nan 0.000 0.424 558 P HA 0.233 nan 4.420 nan 0.000 0.280 558 P C -0.568 176.772 177.300 0.066 0.000 1.244 558 P CA -0.460 62.694 63.100 0.090 0.000 0.784 558 P CB 0.946 32.701 31.700 0.093 0.000 0.913 559 V N 3.951 123.899 119.914 0.058 0.000 2.531 559 V HA 0.202 4.321 4.120 -0.002 0.000 0.301 559 V C 0.205 176.300 176.094 0.001 0.000 1.034 559 V CA -0.754 61.566 62.300 0.034 0.000 0.865 559 V CB 1.849 33.692 31.823 0.033 0.000 0.995 559 V HN 0.441 nan 8.190 nan 0.000 0.424 560 Q N 3.634 123.430 119.800 -0.007 0.000 2.293 560 Q HA 0.472 4.811 4.340 -0.002 0.000 0.263 560 Q C -0.182 175.777 176.000 -0.068 0.000 1.002 560 Q CA 0.037 55.807 55.803 -0.055 0.000 0.910 560 Q CB 1.793 30.512 28.738 -0.031 0.000 1.185 560 Q HN 0.805 nan 8.270 nan 0.000 0.401 561 V N -0.155 119.695 119.914 -0.106 0.000 3.141 561 V HA 0.674 4.793 4.120 -0.002 0.000 0.312 561 V C -2.734 173.289 176.094 -0.118 0.000 1.157 561 V CA -3.156 59.093 62.300 -0.085 0.000 1.041 561 V CB 1.743 33.537 31.823 -0.050 0.000 1.071 561 V HN 0.438 nan 8.190 nan 0.000 0.441 562 P HA 0.348 nan 4.420 nan 0.000 0.262 562 P C 0.907 178.148 177.300 -0.099 0.000 1.199 562 P CA 1.971 65.019 63.100 -0.087 0.000 0.763 562 P CB 0.540 32.211 31.700 -0.049 0.000 0.790 563 G N 2.022 110.741 108.800 -0.135 0.000 2.313 563 G HA2 0.022 3.981 3.960 -0.002 0.000 0.215 563 G HA3 0.022 3.981 3.960 -0.002 0.000 0.215 563 G C 0.379 175.029 174.900 -0.418 0.000 1.023 563 G CA 0.153 45.168 45.100 -0.142 0.000 0.626 563 G HN 0.966 nan 8.290 nan 0.000 0.503 564 G N -1.660 106.771 108.800 -0.614 0.000 2.452 564 G HA2 0.587 4.545 3.960 -0.002 0.000 0.224 564 G HA3 0.587 4.545 3.960 -0.002 0.000 0.224 564 G C -0.823 173.601 174.900 -0.793 0.000 1.208 564 G CA 0.739 45.085 45.100 -1.258 0.000 0.946 564 G HN 1.772 nan 8.290 nan 0.000 0.481 565 V N -1.455 117.926 119.914 -0.887 0.000 2.555 565 V HA 0.869 4.988 4.120 -0.002 0.000 0.302 565 V C -0.268 175.823 176.094 -0.006 0.000 1.038 565 V CA -1.024 61.088 62.300 -0.312 0.000 0.887 565 V CB 1.320 32.998 31.823 -0.242 0.000 0.991 565 V HN 0.830 nan 8.190 nan 0.000 0.434 566 V N 5.469 125.432 119.914 0.081 0.000 2.459 566 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 566 V C 0.015 176.220 176.094 0.184 0.000 1.029 566 V CA -0.576 61.834 62.300 0.182 0.000 0.874 566 V CB 1.750 33.648 31.823 0.126 0.000 0.985 566 V HN 0.824 nan 8.190 nan 0.000 0.438 567 L N 5.570 126.924 121.223 0.218 0.000 2.312 567 L HA 0.388 4.727 4.340 -0.002 0.000 0.287 567 L C -0.307 176.638 176.870 0.125 0.000 1.091 567 L CA -0.289 54.639 54.840 0.147 0.000 0.846 567 L CB 1.017 43.128 42.059 0.087 0.000 1.219 567 L HN 0.373 nan 8.230 nan 0.000 0.439 568 V N 2.117 122.088 119.914 0.094 0.000 2.509 568 V HA 0.135 4.253 4.120 -0.002 0.000 0.284 568 V C 0.078 176.207 176.094 0.058 0.000 1.047 568 V CA -0.722 61.620 62.300 0.070 0.000 0.952 568 V CB 1.616 33.471 31.823 0.054 0.000 0.988 568 V HN 0.537 nan 8.190 nan 0.000 0.469 569 D N 3.425 123.848 120.400 0.039 0.000 2.358 569 D HA 0.274 4.913 4.640 -0.002 0.000 0.258 569 D C -0.255 176.067 176.300 0.037 0.000 1.223 569 D CA 0.316 54.337 54.000 0.035 0.000 0.886 569 D CB 0.978 41.782 40.800 0.008 0.000 1.120 569 D HN 0.648 nan 8.370 nan 0.000 0.482 570 D N 0.063 120.496 120.400 0.056 0.000 2.374 570 D HA 0.282 4.920 4.640 -0.002 0.000 0.239 570 D C -0.634 175.715 176.300 0.081 0.000 0.991 570 D CA -0.560 53.475 54.000 0.059 0.000 0.960 570 D CB 1.165 42.003 40.800 0.064 0.000 1.284 570 D HN -0.010 nan 8.370 nan 0.000 0.512 571 T N 1.798 116.390 114.554 0.063 0.000 2.867 571 T HA 0.144 4.493 4.350 -0.002 0.000 0.297 571 T C -0.354 174.421 174.700 0.124 0.000 0.989 571 T CA 0.292 62.432 62.100 0.067 0.000 1.159 571 T CB -0.260 68.618 68.868 0.017 0.000 0.928 571 T HN 0.208 nan 8.240 nan 0.000 0.538 572 F N 3.400 123.358 119.950 0.013 0.000 2.426 572 F HA 0.494 5.020 4.527 -0.002 0.000 0.348 572 F C -0.173 175.658 175.800 0.051 0.000 1.124 572 F CA -0.425 57.600 58.000 0.043 0.000 1.008 572 F CB 1.259 40.303 39.000 0.074 0.000 1.139 572 F HN 0.439 nan 8.300 nan 0.000 0.452 573 T N 7.273 121.520 114.554 -0.511 0.000 2.921 573 T HA 0.458 4.807 4.350 -0.002 0.000 0.297 573 T C -0.299 174.168 174.700 -0.389 0.000 1.013 573 T CA -0.535 61.397 62.100 -0.280 0.000 0.990 573 T CB 1.457 70.234 68.868 -0.152 0.000 1.023 573 T HN 0.403 nan 8.240 nan 0.000 0.447 574 I N 3.555 124.029 120.570 -0.160 0.000 2.421 574 I HA 0.234 4.403 4.170 -0.002 0.000 0.291 574 I C 0.508 176.549 176.117 -0.127 0.000 1.089 574 I CA -0.154 61.056 61.300 -0.151 0.000 1.354 574 I CB 0.247 38.188 38.000 -0.099 0.000 1.413 574 I HN 0.364 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.320 120.400 -0.134 0.000 2.780 575 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 575 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 575 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543