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_A 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 XXXXXXXGNE 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 0.000 177.306 177.300 0.010 0.000 1.155 5 P CA 0.000 63.107 63.100 0.011 0.000 0.800 5 P CB 0.000 31.704 31.700 0.006 0.000 0.726 6 R N 0.641 121.145 120.500 0.007 0.000 2.357 6 R HA 0.485 4.577 4.340 -0.413 0.000 0.296 6 R C 0.072 176.385 176.300 0.021 0.000 1.052 6 R CA -0.537 55.566 56.100 0.006 0.000 0.988 6 R CB 0.694 30.991 30.300 -0.005 0.000 1.025 6 R HN 0.212 nan 8.270 nan 0.000 0.469 7 K N 2.387 122.809 120.400 0.036 0.000 2.219 7 K HA 0.190 4.262 4.320 -0.413 0.000 0.258 7 K C -0.035 176.605 176.600 0.066 0.000 1.008 7 K CA 0.314 56.616 56.287 0.026 0.000 0.928 7 K CB 0.661 33.199 32.500 0.062 0.000 0.983 7 K HN 0.348 nan 8.250 nan 0.000 0.484 8 M N 1.952 121.541 119.600 -0.017 0.000 2.393 8 M HA 0.351 4.583 4.480 -0.413 0.000 0.299 8 M C -1.465 174.829 176.300 -0.010 0.000 1.103 8 M CA -0.712 54.684 55.300 0.161 0.000 0.910 8 M CB 1.576 34.341 32.600 0.275 0.000 1.659 8 M HN 0.396 nan 8.290 nan 0.000 0.445 9 Y N -0.114 120.391 120.300 0.341 0.000 2.462 9 Y HA 0.507 4.810 4.550 -0.413 0.000 0.346 9 Y C 0.055 176.134 175.900 0.299 0.000 0.976 9 Y CA -0.785 57.510 58.100 0.325 0.000 1.044 9 Y CB 2.351 41.053 38.460 0.403 0.000 1.230 9 Y HN 0.604 nan 8.280 nan 0.000 0.455 10 S N 2.247 118.135 115.700 0.314 0.000 2.475 10 S HA 0.660 4.883 4.470 -0.413 0.000 0.281 10 S C -0.843 173.777 174.600 0.033 0.000 1.198 10 S CA -0.265 58.014 58.200 0.131 0.000 1.063 10 S CB -0.308 62.892 63.200 0.000 0.000 0.972 10 S HN 0.702 nan 8.310 nan 0.000 0.486 11 C N 3.542 122.693 119.300 -0.248 0.000 2.779 11 C HA 1.022 5.234 4.460 -0.413 0.000 0.314 11 C C 0.159 174.717 174.990 -0.719 0.000 1.231 11 C CA -0.548 58.127 59.018 -0.572 0.000 1.652 11 C CB 0.972 28.025 27.740 -1.144 0.000 2.198 11 C HN 1.060 nan 8.230 nan 0.000 0.483 12 A N 0.993 123.516 122.820 -0.496 0.000 2.594 12 A HA 0.890 4.963 4.320 -0.413 0.000 0.295 12 A C -1.489 176.014 177.584 -0.135 0.000 1.071 12 A CA -0.373 51.526 52.037 -0.230 0.000 0.685 12 A CB 0.852 19.769 19.000 -0.137 0.000 1.285 12 A HN 0.736 nan 8.150 nan 0.000 0.405 13 F N 0.855 120.798 119.950 -0.012 0.000 2.522 13 F HA 0.542 4.820 4.527 -0.415 0.000 0.324 13 F C 0.259 175.860 175.800 -0.331 0.000 1.077 13 F CA -0.834 57.023 58.000 -0.238 0.000 0.944 13 F CB 2.060 40.856 39.000 -0.341 0.000 1.175 13 F HN 0.460 nan 8.300 nan 0.000 0.468 14 E N 1.479 121.440 120.200 -0.399 0.000 2.191 14 E HA 0.409 4.511 4.350 -0.413 0.000 0.274 14 E C -0.615 175.510 176.600 -0.792 0.000 0.948 14 E CA -0.444 55.549 56.400 -0.678 0.000 0.802 14 E CB 2.127 31.036 29.700 -1.317 0.000 1.137 14 E HN 0.678 nan 8.360 nan 0.000 0.397 15 T N -1.818 112.566 114.554 -0.283 0.000 2.906 15 T HA 0.515 4.617 4.350 -0.413 0.000 0.295 15 T C 0.262 175.186 174.700 0.374 0.000 1.061 15 T CA -0.901 61.164 62.100 -0.058 0.000 1.000 15 T CB 1.429 70.143 68.868 -0.258 0.000 1.103 15 T HN 0.371 nan 8.240 nan 0.000 0.486 16 T N -0.829 113.958 114.554 0.389 0.000 2.828 16 T HA 0.442 4.545 4.350 -0.413 0.000 0.290 16 T C 1.066 175.924 174.700 0.264 0.000 1.019 16 T CA 0.104 62.386 62.100 0.302 0.000 1.031 16 T CB 0.690 69.683 68.868 0.209 0.000 1.001 16 T HN 1.122 nan 8.240 nan 0.000 0.531 17 T N -2.232 112.458 114.554 0.226 0.000 3.252 17 T HA 0.341 4.443 4.350 -0.413 0.000 0.286 17 T C -0.128 174.682 174.700 0.183 0.000 1.013 17 T CA -0.795 61.455 62.100 0.250 0.000 0.914 17 T CB -0.331 68.765 68.868 0.381 0.000 1.131 17 T HN 0.639 nan 8.240 nan 0.000 0.529 18 K N 1.598 122.080 120.400 0.137 0.000 2.235 18 K HA 0.449 4.521 4.320 -0.413 0.000 0.266 18 K C 1.470 178.114 176.600 0.073 0.000 0.980 18 K CA -0.563 55.776 56.287 0.087 0.000 0.849 18 K CB 2.221 34.761 32.500 0.066 0.000 1.098 18 K HN 0.038 nan 8.250 nan 0.000 0.445 19 V N 0.168 120.114 119.914 0.053 0.000 2.568 19 V HA -0.258 3.615 4.120 -0.413 0.000 0.253 19 V C 0.972 177.080 176.094 0.024 0.000 1.072 19 V CA 1.489 63.810 62.300 0.035 0.000 1.084 19 V CB -0.598 31.239 31.823 0.023 0.000 0.676 19 V HN 0.714 nan 8.190 nan 0.000 0.469 20 E N 0.737 120.953 120.200 0.027 0.000 2.489 20 E HA 0.183 4.286 4.350 -0.413 0.000 0.193 20 E C 0.426 177.044 176.600 0.029 0.000 1.057 20 E CA 0.750 57.163 56.400 0.021 0.000 0.866 20 E CB 0.011 29.722 29.700 0.018 0.000 0.916 20 E HN 0.701 nan 8.360 nan 0.000 0.500 21 D N 0.122 120.549 120.400 0.044 0.000 2.934 21 D HA 0.064 4.456 4.640 -0.413 0.000 0.249 21 D C -1.757 174.598 176.300 0.090 0.000 1.293 21 D CA -0.629 53.406 54.000 0.058 0.000 0.812 21 D CB 0.025 40.856 40.800 0.051 0.000 1.439 21 D HN 0.100 nan 8.370 nan 0.000 0.555 22 C N 4.723 124.078 119.300 0.093 0.000 2.264 22 C HA 0.905 5.117 4.460 -0.413 0.000 0.324 22 C C -0.292 174.824 174.990 0.210 0.000 1.267 22 C CA -0.246 58.862 59.018 0.151 0.000 1.618 22 C CB -0.924 26.861 27.740 0.075 0.000 2.278 22 C HN 0.649 nan 8.230 nan 0.000 0.499 23 R N 3.871 124.551 120.500 0.299 0.000 2.716 23 R HA 0.610 4.702 4.340 -0.413 0.000 0.271 23 R C -1.903 174.481 176.300 0.140 0.000 1.028 23 R CA -0.858 55.404 56.100 0.271 0.000 0.883 23 R CB 0.687 31.090 30.300 0.172 0.000 1.250 23 R HN 0.299 nan 8.270 nan 0.000 0.465 24 V N 2.889 122.767 119.914 -0.061 0.000 2.521 24 V HA 0.038 3.910 4.120 -0.413 0.000 0.286 24 V C 0.738 176.814 176.094 -0.029 0.000 1.034 24 V CA 0.159 62.268 62.300 -0.318 0.000 1.045 24 V CB 0.391 31.827 31.823 -0.645 0.000 0.974 24 V HN 0.890 nan 8.190 nan 0.000 0.480 25 W N 3.775 125.034 121.300 -0.068 0.000 3.058 25 W HA 0.692 5.278 4.660 -0.122 0.000 0.306 25 W C -0.019 176.530 176.519 0.050 0.000 1.188 25 W CA 0.297 57.657 57.345 0.026 0.000 1.651 25 W CB 0.310 29.796 29.460 0.044 0.000 1.051 25 W HN 0.595 nan 8.180 nan 0.000 0.592 26 A N 1.485 124.052 122.820 -0.422 0.000 2.574 26 A HA 0.641 4.714 4.320 -0.413 0.000 0.297 26 A C -1.949 175.480 177.584 -0.258 0.000 1.062 26 A CA -0.679 51.131 52.037 -0.378 0.000 0.686 26 A CB 0.922 19.526 19.000 -0.660 0.000 1.285 26 A HN 0.356 nan 8.150 nan 0.000 0.403 27 Y N -0.387 119.811 120.300 -0.169 0.000 2.570 27 Y HA 0.899 5.201 4.550 -0.413 0.000 0.345 27 Y C 0.046 175.848 175.900 -0.164 0.000 1.014 27 Y CA -1.060 56.976 58.100 -0.106 0.000 1.063 27 Y CB 1.505 39.891 38.460 -0.125 0.000 1.272 27 Y HN 1.114 nan 8.280 nan 0.000 0.477 28 G N 1.298 110.101 108.800 0.006 0.000 2.682 28 G HA2 0.541 4.253 3.960 -0.413 0.000 0.300 28 G HA3 0.541 4.253 3.960 -0.413 0.000 0.300 28 G C -2.381 172.561 174.900 0.069 0.000 1.391 28 G CA -0.986 44.057 45.100 -0.095 0.000 0.990 28 G HN 0.990 nan 8.290 nan 0.000 0.501 29 Y N -0.477 119.848 120.300 0.042 0.000 2.512 29 Y HA 0.864 5.167 4.550 -0.413 0.000 0.348 29 Y C -0.670 175.307 175.900 0.129 0.000 0.990 29 Y CA -2.185 55.923 58.100 0.015 0.000 1.033 29 Y CB 2.325 40.627 38.460 -0.263 0.000 1.259 29 Y HN 0.631 nan 8.280 nan 0.000 0.461 30 M N 3.664 123.552 119.600 0.479 0.000 2.277 30 M HA 0.365 4.597 4.480 -0.413 0.000 0.282 30 M C -1.866 174.681 176.300 0.412 0.000 1.074 30 M CA -0.483 55.056 55.300 0.400 0.000 0.954 30 M CB 1.815 34.485 32.600 0.117 0.000 1.672 30 M HN 1.003 nan 8.290 nan 0.000 0.471 31 N N 3.935 122.825 118.700 0.316 0.000 2.438 31 N HA 0.129 4.621 4.740 -0.413 0.000 0.267 31 N C 0.712 176.277 175.510 0.092 0.000 1.222 31 N CA -0.044 52.937 53.050 -0.115 0.000 0.930 31 N CB 0.604 39.050 38.487 -0.068 0.000 1.083 31 N HN 0.730 nan 8.380 nan 0.000 0.476 32 I N 2.720 123.318 120.570 0.047 0.000 2.361 32 I HA -0.235 3.688 4.170 -0.413 0.000 0.251 32 I C 1.653 177.886 176.117 0.195 0.000 1.133 32 I CA 1.226 62.633 61.300 0.179 0.000 1.413 32 I CB -0.111 37.968 38.000 0.133 0.000 1.073 32 I HN 0.715 nan 8.210 nan 0.000 0.424 33 E N -0.325 119.907 120.200 0.054 0.000 2.250 33 E HA -0.107 3.996 4.350 -0.413 0.000 0.192 33 E C 0.267 176.802 176.600 -0.107 0.000 0.986 33 E CA 0.482 56.869 56.400 -0.022 0.000 0.849 33 E CB 0.211 29.906 29.700 -0.007 0.000 0.797 33 E HN 0.201 nan 8.360 nan 0.000 0.482 34 D N -0.500 119.874 120.400 -0.043 0.000 2.378 34 D HA 0.091 4.483 4.640 -0.413 0.000 0.265 34 D C -0.250 176.106 176.300 0.092 0.000 1.229 34 D CA -0.350 53.632 54.000 -0.031 0.000 0.914 34 D CB 0.093 40.907 40.800 0.023 0.000 1.140 34 D HN 0.071 nan 8.370 nan 0.000 0.516 35 H N 0.647 119.737 119.070 0.033 0.000 2.567 35 H HA -0.036 4.274 4.556 -0.411 0.000 0.276 35 H C 1.888 177.255 175.328 0.065 0.000 1.016 35 H CA 0.808 56.872 56.048 0.027 0.000 1.186 35 H CB 0.509 30.257 29.762 -0.023 0.000 1.351 35 H HN 0.316 nan 8.280 nan 0.000 0.605 36 S N 0.297 116.112 115.700 0.191 0.000 2.496 36 S HA -0.104 4.118 4.470 -0.413 0.000 0.224 36 S C 0.918 175.696 174.600 0.297 0.000 0.996 36 S CA -0.038 58.291 58.200 0.214 0.000 0.927 36 S CB 0.220 63.501 63.200 0.135 0.000 0.774 36 S HN 0.414 nan 8.310 nan 0.000 0.524 37 E N 0.781 121.146 120.200 0.274 0.000 2.044 37 E HA 0.396 4.499 4.350 -0.413 0.000 0.282 37 E C -1.200 175.635 176.600 0.391 0.000 1.031 37 E CA -0.784 55.789 56.400 0.289 0.000 0.824 37 E CB 0.399 30.270 29.700 0.285 0.000 1.076 37 E HN 0.651 nan 8.360 nan 0.000 0.395 38 Y N 1.685 122.035 120.300 0.083 0.000 2.624 38 Y HA 0.592 4.892 4.550 -0.416 0.000 0.334 38 Y C -1.823 173.863 175.900 -0.356 0.000 1.155 38 Y CA -1.293 56.745 58.100 -0.102 0.000 1.046 38 Y CB 1.368 39.777 38.460 -0.085 0.000 1.316 38 Y HN 0.243 nan 8.280 nan 0.000 0.457 39 K N 2.882 122.759 120.400 -0.871 0.000 2.543 39 K HA 0.689 4.762 4.320 -0.413 0.000 0.255 39 K C -2.325 173.887 176.600 -0.646 0.000 0.934 39 K CA -0.571 55.205 56.287 -0.853 0.000 0.810 39 K CB 2.044 34.007 32.500 -0.895 0.000 1.315 39 K HN 0.844 nan 8.250 nan 0.000 0.433 40 I N 2.649 122.909 120.570 -0.517 0.000 2.465 40 I HA 0.598 4.521 4.170 -0.413 0.000 0.291 40 I C 0.159 175.889 176.117 -0.645 0.000 1.014 40 I CA -0.620 60.294 61.300 -0.644 0.000 1.093 40 I CB 2.198 39.778 38.000 -0.702 0.000 1.267 40 I HN 0.794 nan 8.210 nan 0.000 0.431 41 G N 2.942 111.040 108.800 -1.170 0.000 2.727 41 G HA2 0.305 4.018 3.960 -0.413 0.000 0.289 41 G HA3 0.305 4.018 3.960 -0.413 0.000 0.289 41 G C -0.743 173.895 174.900 -0.437 0.000 1.418 41 G CA -0.510 44.164 45.100 -0.710 0.000 0.818 41 G HN 0.605 nan 8.290 nan 0.000 0.486 42 N N -1.422 117.261 118.700 -0.029 0.000 2.282 42 N HA 0.210 4.703 4.740 -0.413 0.000 0.240 42 N C -0.357 175.274 175.510 0.200 0.000 1.182 42 N CA -0.152 52.969 53.050 0.117 0.000 0.874 42 N CB 1.246 39.833 38.487 0.167 0.000 1.126 42 N HN 0.394 nan 8.380 nan 0.000 0.516 43 S N 0.482 116.362 115.700 0.300 0.000 2.733 43 S HA 0.337 4.560 4.470 -0.413 0.000 0.294 43 S C 0.437 175.180 174.600 0.239 0.000 1.149 43 S CA -0.725 57.628 58.200 0.255 0.000 1.034 43 S CB 0.705 64.046 63.200 0.233 0.000 1.015 43 S HN 0.117 nan 8.310 nan 0.000 0.486 44 L N 4.531 125.812 121.223 0.097 0.000 2.083 44 L HA 0.053 4.146 4.340 -0.413 0.000 0.209 44 L C 1.692 178.528 176.870 -0.058 0.000 1.083 44 L CA 2.134 56.947 54.840 -0.045 0.000 0.752 44 L CB -0.631 41.356 42.059 -0.120 0.000 0.899 44 L HN 0.712 nan 8.230 nan 0.000 0.433 45 D N -0.358 120.109 120.400 0.113 0.000 2.104 45 D HA -0.257 4.135 4.640 -0.413 0.000 0.194 45 D C 2.056 178.396 176.300 0.067 0.000 0.994 45 D CA 1.569 55.687 54.000 0.196 0.000 0.830 45 D CB 0.012 40.989 40.800 0.294 0.000 0.959 45 D HN 0.569 nan 8.370 nan 0.000 0.452 46 E N -0.663 119.595 120.200 0.097 0.000 2.051 46 E HA -0.186 3.916 4.350 -0.413 0.000 0.192 46 E C 2.054 178.618 176.600 -0.060 0.000 0.991 46 E CA 0.572 57.023 56.400 0.085 0.000 0.799 46 E CB -0.205 29.621 29.700 0.209 0.000 0.748 46 E HN 0.202 nan 8.360 nan 0.000 0.449 47 F N 0.850 120.548 119.950 -0.421 0.000 2.095 47 F HA -0.231 4.054 4.527 -0.403 0.000 0.298 47 F C 2.124 177.767 175.800 -0.263 0.000 1.104 47 F CA 1.497 59.124 58.000 -0.622 0.000 1.232 47 F CB -0.125 38.429 39.000 -0.743 0.000 0.987 47 F HN 0.074 nan 8.300 nan 0.000 0.475 48 M N 0.343 119.689 119.600 -0.423 0.000 2.229 48 M HA -0.074 4.159 4.480 -0.413 0.000 0.264 48 M C 2.521 178.514 176.300 -0.512 0.000 1.063 48 M CA 1.415 56.266 55.300 -0.748 0.000 1.114 48 M CB -2.001 29.569 32.600 -1.716 0.000 1.387 48 M HN 0.336 nan 8.290 nan 0.000 0.420 49 A N -0.670 121.996 122.820 -0.255 0.000 1.908 49 A HA -0.234 3.839 4.320 -0.413 0.000 0.218 49 A C 2.062 179.569 177.584 -0.127 0.000 1.181 49 A CA 1.724 53.710 52.037 -0.084 0.000 0.627 49 A CB -1.281 17.738 19.000 0.032 0.000 0.818 49 A HN 0.695 nan 8.150 nan 0.000 0.445 50 W N 0.665 121.745 121.300 -0.367 0.000 2.355 50 W HA -0.160 4.254 4.660 -0.411 0.000 0.309 50 W C 1.915 178.107 176.519 -0.544 0.000 1.206 50 W CA 2.159 59.243 57.345 -0.435 0.000 1.284 50 W CB -0.487 28.670 29.460 -0.504 0.000 1.145 50 W HN 0.090 nan 8.180 nan 0.000 0.502 51 V N 1.700 121.164 119.914 -0.751 0.000 2.324 51 V HA -0.363 3.509 4.120 -0.413 0.000 0.250 51 V C 2.361 178.066 176.094 -0.648 0.000 1.060 51 V CA 2.199 63.965 62.300 -0.891 0.000 1.042 51 V CB -1.098 30.322 31.823 -0.672 0.000 0.650 51 V HN 0.294 nan 8.190 nan 0.000 0.450 52 L N -0.995 119.967 121.223 -0.435 0.000 2.217 52 L HA -0.115 3.978 4.340 -0.413 0.000 0.211 52 L C 2.392 179.114 176.870 -0.247 0.000 1.107 52 L CA 1.414 56.102 54.840 -0.253 0.000 0.783 52 L CB -0.451 41.566 42.059 -0.069 0.000 0.919 52 L HN 0.302 nan 8.230 nan 0.000 0.442 53 K N -0.975 119.227 120.400 -0.331 0.000 2.334 53 K HA 0.021 4.093 4.320 -0.413 0.000 0.195 53 K C 1.854 178.228 176.600 -0.376 0.000 1.045 53 K CA 0.164 56.287 56.287 -0.274 0.000 1.004 53 K CB 0.531 32.915 32.500 -0.193 0.000 0.837 53 K HN 0.008 nan 8.250 nan 0.000 0.510 54 V N 1.455 120.973 119.914 -0.660 0.000 3.041 54 V HA -0.125 3.747 4.120 -0.413 0.000 0.260 54 V C 0.098 175.931 176.094 -0.435 0.000 1.105 54 V CA 1.135 63.004 62.300 -0.719 0.000 1.125 54 V CB -0.513 30.407 31.823 -1.506 0.000 0.730 54 V HN 0.439 nan 8.190 nan 0.000 0.479 55 Q N -0.391 119.175 119.800 -0.391 0.000 2.439 55 Q HA -0.219 3.874 4.340 -0.413 0.000 0.325 55 Q C 0.022 175.870 176.000 -0.253 0.000 1.372 55 Q CA 0.434 56.066 55.803 -0.285 0.000 0.909 55 Q CB -1.726 26.907 28.738 -0.176 0.000 1.167 55 Q HN 0.801 nan 8.270 nan 0.000 0.418 56 A N 0.144 122.789 122.820 -0.292 0.000 2.483 56 A HA 0.702 4.774 4.320 -0.413 0.000 0.286 56 A C -1.084 176.423 177.584 -0.128 0.000 1.207 56 A CA -0.814 51.145 52.037 -0.130 0.000 0.764 56 A CB 1.317 20.344 19.000 0.045 0.000 1.341 56 A HN 0.146 nan 8.150 nan 0.000 0.428 57 D N 1.173 121.596 120.400 0.038 0.000 2.280 57 D HA 0.555 4.947 4.640 -0.413 0.000 0.236 57 D C -0.655 175.751 176.300 0.176 0.000 1.082 57 D CA 0.310 54.356 54.000 0.078 0.000 0.834 57 D CB 1.111 42.060 40.800 0.248 0.000 1.100 57 D HN 0.393 nan 8.370 nan 0.000 0.486 58 L N 1.998 123.235 121.223 0.023 0.000 2.334 58 L HA 0.508 4.601 4.340 -0.413 0.000 0.273 58 L C -0.849 176.009 176.870 -0.020 0.000 1.013 58 L CA -1.053 53.878 54.840 0.151 0.000 0.816 58 L CB 1.116 43.271 42.059 0.159 0.000 1.278 58 L HN 0.264 nan 8.230 nan 0.000 0.431 59 Y N 1.035 121.461 120.300 0.209 0.000 2.361 59 Y HA 0.526 4.827 4.550 -0.414 0.000 0.337 59 Y C -0.597 175.315 175.900 0.019 0.000 0.965 59 Y CA -0.409 57.821 58.100 0.217 0.000 1.091 59 Y CB 1.895 40.480 38.460 0.208 0.000 1.182 59 Y HN 0.247 nan 8.280 nan 0.000 0.450 60 F N 1.037 121.115 119.950 0.213 0.000 2.522 60 F HA 0.352 4.628 4.527 -0.418 0.000 0.324 60 F C -0.023 175.870 175.800 0.156 0.000 1.077 60 F CA -1.039 57.024 58.000 0.104 0.000 0.944 60 F CB 1.209 40.192 39.000 -0.028 0.000 1.175 60 F HN 0.459 nan 8.300 nan 0.000 0.468 61 H N 2.670 121.846 119.070 0.177 0.000 2.723 61 H HA 0.215 4.522 4.556 -0.415 0.000 0.294 61 H C 0.012 175.389 175.328 0.081 0.000 1.079 61 H CA -0.043 56.062 56.048 0.094 0.000 1.411 61 H CB 0.173 29.944 29.762 0.015 0.000 1.439 61 H HN 0.554 nan 8.280 nan 0.000 0.474 62 N N 3.768 122.345 118.700 -0.205 0.000 2.688 62 N HA -0.198 4.294 4.740 -0.413 0.000 0.261 62 N C 0.484 175.973 175.510 -0.035 0.000 1.116 62 N CA 0.446 53.412 53.050 -0.141 0.000 0.689 62 N CB -1.119 37.282 38.487 -0.143 0.000 0.882 62 N HN 0.612 nan 8.380 nan 0.000 0.554 63 L N 1.492 122.714 121.223 -0.001 0.000 2.189 63 L HA -0.119 3.974 4.340 -0.413 0.000 0.214 63 L C 2.218 178.939 176.870 -0.248 0.000 1.097 63 L CA 2.456 57.296 54.840 0.001 0.000 0.764 63 L CB -0.372 41.782 42.059 0.158 0.000 0.900 63 L HN 0.556 nan 8.230 nan 0.000 0.436 64 K N -1.746 118.397 120.400 -0.428 0.000 2.218 64 K HA -0.253 3.819 4.320 -0.413 0.000 0.205 64 K C 1.896 178.041 176.600 -0.760 0.000 1.046 64 K CA 1.777 57.410 56.287 -1.091 0.000 0.933 64 K CB -0.232 31.862 32.500 -0.677 0.000 0.728 64 K HN 0.407 nan 8.250 nan 0.000 0.454 65 F N 0.134 119.822 119.950 -0.437 0.000 2.138 65 F HA 0.131 4.399 4.527 -0.431 0.000 0.283 65 F C 2.066 177.826 175.800 -0.067 0.000 1.100 65 F CA 1.147 59.021 58.000 -0.211 0.000 1.189 65 F CB -0.709 38.223 39.000 -0.114 0.000 1.060 65 F HN -0.012 nan 8.300 nan 0.000 0.492 66 A N 0.532 123.331 122.820 -0.036 0.000 1.940 66 A HA -0.103 3.970 4.320 -0.413 0.000 0.219 66 A C 2.399 179.879 177.584 -0.172 0.000 1.176 66 A CA 1.824 53.765 52.037 -0.159 0.000 0.631 66 A CB -1.942 16.665 19.000 -0.654 0.000 0.814 66 A HN 0.594 nan 8.150 nan 0.000 0.446 67 G N -0.453 108.188 108.800 -0.266 0.000 2.469 67 G HA2 -0.077 3.636 3.960 -0.413 0.000 0.220 67 G HA3 -0.077 3.636 3.960 -0.413 0.000 0.220 67 G C 1.709 176.630 174.900 0.034 0.000 1.136 67 G CA 1.548 46.611 45.100 -0.063 0.000 0.759 67 G HN 0.866 nan 8.290 nan 0.000 0.562 68 A N 0.412 123.109 122.820 -0.206 0.000 1.908 68 A HA 0.089 4.162 4.320 -0.413 0.000 0.218 68 A C 2.153 179.617 177.584 -0.200 0.000 1.181 68 A CA 1.496 53.428 52.037 -0.174 0.000 0.627 68 A CB -0.518 18.240 19.000 -0.403 0.000 0.818 68 A HN 0.316 nan 8.150 nan 0.000 0.445 69 F N -0.192 119.664 119.950 -0.157 0.000 2.146 69 F HA -0.056 4.224 4.527 -0.411 0.000 0.298 69 F C 2.134 177.931 175.800 -0.005 0.000 1.096 69 F CA 1.213 59.145 58.000 -0.114 0.000 1.275 69 F CB -0.433 38.439 39.000 -0.213 0.000 1.008 69 F HN 0.108 nan 8.300 nan 0.000 0.480 70 I N -0.131 120.565 120.570 0.209 0.000 2.179 70 I HA -0.298 3.624 4.170 -0.413 0.000 0.242 70 I C 2.286 178.458 176.117 0.092 0.000 1.088 70 I CA 1.414 62.807 61.300 0.155 0.000 1.357 70 I CB -0.436 37.615 38.000 0.085 0.000 1.051 70 I HN 0.078 nan 8.210 nan 0.000 0.409 71 I N 0.576 121.170 120.570 0.040 0.000 2.252 71 I HA -0.271 3.652 4.170 -0.413 0.000 0.245 71 I C 2.036 178.145 176.117 -0.014 0.000 1.102 71 I CA 1.509 62.768 61.300 -0.069 0.000 1.385 71 I CB -0.575 37.446 38.000 0.035 0.000 1.064 71 I HN 0.257 nan 8.210 nan 0.000 0.414 72 N N 0.135 118.840 118.700 0.009 0.000 2.094 72 N HA -0.270 4.223 4.740 -0.413 0.000 0.191 72 N C 1.533 177.082 175.510 0.066 0.000 1.023 72 N CA 1.681 54.728 53.050 -0.005 0.000 0.857 72 N CB -0.282 38.162 38.487 -0.072 0.000 1.013 72 N HN 0.422 nan 8.380 nan 0.000 0.426 73 W N 1.051 122.325 121.300 -0.043 0.000 2.379 73 W HA 0.021 4.431 4.660 -0.416 0.000 0.307 73 W C 1.612 178.128 176.519 -0.006 0.000 1.200 73 W CA 0.881 58.219 57.345 -0.013 0.000 1.297 73 W CB -0.327 29.134 29.460 0.001 0.000 1.140 73 W HN -0.009 nan 8.180 nan 0.000 0.507 74 L N 0.583 121.963 121.223 0.262 0.000 2.013 74 L HA -0.270 3.823 4.340 -0.413 0.000 0.212 74 L C 2.568 179.492 176.870 0.090 0.000 1.073 74 L CA 1.601 56.517 54.840 0.127 0.000 0.753 74 L CB -0.941 41.005 42.059 -0.188 0.000 0.890 74 L HN -0.024 nan 8.230 nan 0.000 0.432 75 E N 0.133 120.367 120.200 0.058 0.000 2.265 75 E HA -0.169 3.934 4.350 -0.413 0.000 0.196 75 E C 2.081 178.675 176.600 -0.010 0.000 0.996 75 E CA 0.983 57.436 56.400 0.088 0.000 0.832 75 E CB -0.035 29.713 29.700 0.081 0.000 0.756 75 E HN 0.510 nan 8.360 nan 0.000 0.491 76 R N 0.127 120.553 120.500 -0.123 0.000 2.334 76 R HA 0.158 4.250 4.340 -0.413 0.000 0.216 76 R C 0.840 176.962 176.300 -0.297 0.000 0.905 76 R CA 0.021 56.010 56.100 -0.186 0.000 1.064 76 R CB 0.406 30.589 30.300 -0.194 0.000 1.046 76 R HN -0.016 nan 8.270 nan 0.000 0.508 77 N N -0.144 118.328 118.700 -0.379 0.000 2.365 77 N HA 0.095 4.587 4.740 -0.413 0.000 0.257 77 N C 0.068 175.497 175.510 -0.135 0.000 1.287 77 N CA 0.472 53.239 53.050 -0.472 0.000 0.882 77 N CB 1.954 39.622 38.487 -1.364 0.000 1.250 77 N HN 0.305 nan 8.380 nan 0.000 0.507 78 G N 0.693 109.447 108.800 -0.076 0.000 2.141 78 G HA2 -0.241 3.472 3.960 -0.413 0.000 0.231 78 G HA3 -0.241 3.472 3.960 -0.413 0.000 0.231 78 G C -0.360 174.406 174.900 -0.223 0.000 0.984 78 G CA -0.331 44.685 45.100 -0.140 0.000 0.660 78 G HN 0.230 nan 8.290 nan 0.000 0.525 79 F N 1.206 121.180 119.950 0.040 0.000 2.458 79 F HA 0.644 4.924 4.527 -0.411 0.000 0.336 79 F C 0.570 176.518 175.800 0.247 0.000 1.114 79 F CA -0.610 57.486 58.000 0.160 0.000 0.987 79 F CB 1.830 40.977 39.000 0.245 0.000 1.130 79 F HN 0.276 nan 8.300 nan 0.000 0.458 80 K N 1.200 121.796 120.400 0.327 0.000 2.295 80 K HA 0.502 4.574 4.320 -0.413 0.000 0.239 80 K C -1.367 175.242 176.600 0.015 0.000 0.991 80 K CA -0.951 55.484 56.287 0.247 0.000 0.845 80 K CB 1.437 34.007 32.500 0.117 0.000 1.197 80 K HN 0.598 nan 8.250 nan 0.000 0.441 81 W N 1.647 122.735 121.300 -0.354 0.000 2.216 81 W HA 0.278 4.689 4.660 -0.414 0.000 0.326 81 W C -0.465 175.859 176.519 -0.324 0.000 1.319 81 W CA 0.885 57.817 57.345 -0.688 0.000 1.213 81 W CB 0.916 30.084 29.460 -0.488 0.000 1.171 81 W HN 0.603 nan 8.180 nan 0.000 0.557 82 S N 4.031 119.107 115.700 -1.039 0.000 2.543 82 S HA 0.557 4.779 4.470 -0.413 0.000 0.271 82 S C 0.217 174.059 174.600 -1.264 0.000 1.148 82 S CA -0.159 57.515 58.200 -0.878 0.000 0.914 82 S CB 1.313 64.270 63.200 -0.404 0.000 1.096 82 S HN 0.864 nan 8.310 nan 0.000 0.471 83 A N 2.655 124.822 122.820 -1.087 0.000 2.167 83 A HA 0.167 4.240 4.320 -0.413 0.000 0.214 83 A C 0.858 178.234 177.584 -0.348 0.000 1.151 83 A CA 0.930 52.565 52.037 -0.669 0.000 0.735 83 A CB -0.208 18.630 19.000 -0.270 0.000 0.802 83 A HN 0.776 nan 8.150 nan 0.000 0.467 84 D N -1.044 119.176 120.400 -0.301 0.000 2.431 84 D HA 0.267 4.660 4.640 -0.413 0.000 0.213 84 D C 1.074 177.287 176.300 -0.144 0.000 1.130 84 D CA 0.772 54.670 54.000 -0.170 0.000 0.834 84 D CB 0.185 40.913 40.800 -0.120 0.000 0.985 84 D HN 0.443 nan 8.370 nan 0.000 0.504 85 G N 1.716 110.402 108.800 -0.190 0.000 2.295 85 G HA2 -0.292 3.420 3.960 -0.413 0.000 0.287 85 G HA3 -0.292 3.420 3.960 -0.413 0.000 0.287 85 G C 0.257 175.100 174.900 -0.095 0.000 1.055 85 G CA -0.006 45.005 45.100 -0.150 0.000 0.922 85 G HN 0.311 nan 8.290 nan 0.000 0.503 86 L N -0.074 121.092 121.223 -0.095 0.000 2.452 86 L HA 0.327 4.420 4.340 -0.413 0.000 0.267 86 L C -1.474 175.373 176.870 -0.038 0.000 1.188 86 L CA -2.057 52.753 54.840 -0.049 0.000 0.821 86 L CB 0.462 42.486 42.059 -0.059 0.000 1.102 86 L HN -0.045 nan 8.230 nan 0.000 0.470 87 P HA -0.006 nan 4.420 nan 0.000 0.266 87 P C -0.530 176.742 177.300 -0.047 0.000 1.195 87 P CA 0.146 63.233 63.100 -0.023 0.000 0.768 87 P CB 0.237 31.933 31.700 -0.007 0.000 0.838 88 N N -0.868 117.808 118.700 -0.041 0.000 2.740 88 N HA -0.126 4.367 4.740 -0.413 0.000 0.248 88 N C -0.161 175.315 175.510 -0.056 0.000 1.062 88 N CA 1.536 54.438 53.050 -0.246 0.000 0.704 88 N CB -1.665 36.558 38.487 -0.439 0.000 0.968 88 N HN 0.656 nan 8.380 nan 0.000 0.547 89 T N -2.895 111.787 114.554 0.214 0.000 2.865 89 T HA 0.753 4.855 4.350 -0.413 0.000 0.294 89 T C -0.609 174.278 174.700 0.311 0.000 1.119 89 T CA -0.918 61.321 62.100 0.232 0.000 1.007 89 T CB 2.461 71.304 68.868 -0.042 0.000 1.225 89 T HN 0.235 nan 8.240 nan 0.000 0.515 90 Y N -0.040 120.297 120.300 0.062 0.000 2.512 90 Y HA 0.841 5.145 4.550 -0.410 0.000 0.348 90 Y C -0.769 174.980 175.900 -0.251 0.000 0.990 90 Y CA -1.211 56.869 58.100 -0.034 0.000 1.033 90 Y CB 1.422 39.901 38.460 0.031 0.000 1.259 90 Y HN 0.786 nan 8.280 nan 0.000 0.461 91 N N 0.769 119.339 118.700 -0.215 0.000 2.404 91 N HA 0.725 5.218 4.740 -0.413 0.000 0.297 91 N C -1.286 174.256 175.510 0.054 0.000 1.163 91 N CA -0.186 52.636 53.050 -0.381 0.000 0.864 91 N CB 2.133 40.436 38.487 -0.306 0.000 1.247 91 N HN 0.969 nan 8.380 nan 0.000 0.510 92 T N -1.251 113.440 114.554 0.229 0.000 2.896 92 T HA 0.616 4.719 4.350 -0.413 0.000 0.297 92 T C -0.373 174.438 174.700 0.186 0.000 1.108 92 T CA -0.729 61.523 62.100 0.253 0.000 1.004 92 T CB 0.645 69.687 68.868 0.290 0.000 1.159 92 T HN 0.328 nan 8.240 nan 0.000 0.499 93 I N 2.072 122.719 120.570 0.128 0.000 2.428 93 I HA 0.434 4.357 4.170 -0.413 0.000 0.279 93 I C -0.940 175.245 176.117 0.113 0.000 1.040 93 I CA -0.662 60.715 61.300 0.128 0.000 1.171 93 I CB 0.725 38.812 38.000 0.145 0.000 1.312 93 I HN 0.510 nan 8.210 nan 0.000 0.470 94 I N 5.096 125.656 120.570 -0.016 0.000 2.447 94 I HA 0.245 4.167 4.170 -0.413 0.000 0.287 94 I C 0.586 176.689 176.117 -0.023 0.000 1.023 94 I CA -0.399 60.799 61.300 -0.170 0.000 1.083 94 I CB 2.072 39.739 38.000 -0.556 0.000 1.245 94 I HN 0.537 nan 8.210 nan 0.000 0.434 95 S N 5.724 121.478 115.700 0.091 0.000 2.600 95 S HA 0.255 4.477 4.470 -0.413 0.000 0.265 95 S C 1.294 175.912 174.600 0.030 0.000 1.325 95 S CA -0.419 57.837 58.200 0.094 0.000 1.002 95 S CB 1.310 64.622 63.200 0.186 0.000 0.921 95 S HN 0.783 nan 8.310 nan 0.000 0.554 96 R N 0.169 120.685 120.500 0.027 0.000 2.119 96 R HA -0.112 3.980 4.340 -0.413 0.000 0.246 96 R C 1.395 177.704 176.300 0.015 0.000 1.146 96 R CA 1.801 57.910 56.100 0.015 0.000 0.962 96 R CB -0.337 29.974 30.300 0.018 0.000 0.863 96 R HN 0.722 nan 8.270 nan 0.000 0.442 97 M N -0.719 118.900 119.600 0.032 0.000 2.561 97 M HA 0.160 4.392 4.480 -0.413 0.000 0.238 97 M C 0.958 177.274 176.300 0.026 0.000 1.131 97 M CA 0.959 56.277 55.300 0.030 0.000 1.046 97 M CB 0.534 33.160 32.600 0.043 0.000 1.532 97 M HN 0.496 nan 8.290 nan 0.000 0.497 98 G N 1.236 110.049 108.800 0.022 0.000 2.130 98 G HA2 -0.191 3.522 3.960 -0.413 0.000 0.216 98 G HA3 -0.191 3.522 3.960 -0.413 0.000 0.216 98 G C -0.090 174.909 174.900 0.164 0.000 0.999 98 G CA -0.295 44.827 45.100 0.037 0.000 0.686 98 G HN 0.507 nan 8.290 nan 0.000 0.515 99 Q N -0.757 119.120 119.800 0.128 0.000 2.279 99 Q HA 0.421 4.513 4.340 -0.413 0.000 0.256 99 Q C -0.517 175.540 176.000 0.094 0.000 0.937 99 Q CA -0.257 55.592 55.803 0.077 0.000 0.933 99 Q CB 0.957 29.680 28.738 -0.023 0.000 1.189 99 Q HN 0.343 nan 8.270 nan 0.000 0.417 100 W N 2.237 123.382 121.300 -0.258 0.000 2.361 100 W HA 0.250 4.666 4.660 -0.405 0.000 0.309 100 W C 0.044 176.403 176.519 -0.268 0.000 1.122 100 W CA -0.349 56.916 57.345 -0.133 0.000 1.208 100 W CB 0.295 29.719 29.460 -0.061 0.000 1.246 100 W HN 0.699 nan 8.180 nan 0.000 0.490 101 Y N 1.012 121.447 120.300 0.225 0.000 2.589 101 Y HA 0.379 4.683 4.550 -0.411 0.000 0.271 101 Y C 0.681 176.727 175.900 0.245 0.000 1.107 101 Y CA -0.172 58.057 58.100 0.214 0.000 1.273 101 Y CB 0.589 39.142 38.460 0.156 0.000 1.266 101 Y HN 0.226 nan 8.280 nan 0.000 0.504 102 M N 0.360 120.148 119.600 0.313 0.000 2.426 102 M HA 0.445 4.677 4.480 -0.413 0.000 0.289 102 M C -2.501 173.864 176.300 0.108 0.000 1.168 102 M CA -0.344 55.051 55.300 0.158 0.000 0.933 102 M CB 2.052 34.742 32.600 0.150 0.000 1.750 102 M HN -0.045 nan 8.290 nan 0.000 0.494 103 I N 3.027 123.619 120.570 0.038 0.000 2.447 103 I HA 0.366 4.289 4.170 -0.413 0.000 0.287 103 I C -1.254 174.853 176.117 -0.017 0.000 1.023 103 I CA -0.563 60.782 61.300 0.074 0.000 1.083 103 I CB 1.863 39.921 38.000 0.096 0.000 1.245 103 I HN 0.514 nan 8.210 nan 0.000 0.434 104 D N 7.790 128.206 120.400 0.028 0.000 2.440 104 D HA 0.471 4.863 4.640 -0.413 0.000 0.239 104 D C -0.741 175.589 176.300 0.051 0.000 1.084 104 D CA -0.255 53.748 54.000 0.005 0.000 0.843 104 D CB 1.207 42.013 40.800 0.009 0.000 1.097 104 D HN 0.316 nan 8.370 nan 0.000 0.531 105 I N 3.428 124.009 120.570 0.019 0.000 2.312 105 I HA 0.211 4.134 4.170 -0.413 0.000 0.290 105 I C 0.141 176.299 176.117 0.068 0.000 1.008 105 I CA -0.799 60.514 61.300 0.023 0.000 1.226 105 I CB 1.452 39.366 38.000 -0.144 0.000 1.371 105 I HN 0.311 nan 8.210 nan 0.000 0.468 106 C N 7.568 126.939 119.300 0.119 0.000 2.273 106 C HA 0.357 4.570 4.460 -0.413 0.000 0.328 106 C C 1.405 176.474 174.990 0.133 0.000 1.275 106 C CA -0.532 58.524 59.018 0.063 0.000 1.704 106 C CB 0.103 27.826 27.740 -0.029 0.000 2.326 106 C HN 0.761 nan 8.230 nan 0.000 0.517 107 L N 5.129 126.392 121.223 0.067 0.000 2.307 107 L HA 0.328 4.421 4.340 -0.413 0.000 0.211 107 L C 1.588 178.448 176.870 -0.017 0.000 1.099 107 L CA 1.870 56.755 54.840 0.075 0.000 0.816 107 L CB -1.592 40.499 42.059 0.054 0.000 0.952 107 L HN 1.123 nan 8.230 nan 0.000 0.455 108 G N -1.681 107.043 108.800 -0.127 0.000 2.255 108 G HA2 -0.104 3.608 3.960 -0.413 0.000 0.216 108 G HA3 -0.104 3.608 3.960 -0.413 0.000 0.216 108 G C -1.564 173.115 174.900 -0.368 0.000 1.307 108 G CA -0.698 44.304 45.100 -0.164 0.000 1.162 108 G HN -0.036 nan 8.290 nan 0.000 0.494 109 Y N 0.858 121.156 120.300 -0.004 0.000 2.462 109 Y HA 0.722 5.025 4.550 -0.412 0.000 0.346 109 Y C 0.359 176.259 175.900 -0.001 0.000 0.976 109 Y CA -0.714 57.384 58.100 -0.003 0.000 1.044 109 Y CB 2.457 40.910 38.460 -0.012 0.000 1.230 109 Y HN 0.371 nan 8.280 nan 0.000 0.455 110 K N 2.205 122.690 120.400 0.141 0.000 2.502 110 K HA 0.518 4.590 4.320 -0.413 0.000 0.254 110 K C 0.393 177.043 176.600 0.084 0.000 0.947 110 K CA -0.193 56.146 56.287 0.087 0.000 0.834 110 K CB 1.904 34.431 32.500 0.046 0.000 1.112 110 K HN 0.904 nan 8.250 nan 0.000 0.427 111 G N 3.214 112.053 108.800 0.066 0.000 2.622 111 G HA2 -0.408 3.304 3.960 -0.413 0.000 0.307 111 G HA3 -0.408 3.304 3.960 -0.413 0.000 0.307 111 G C 0.575 175.510 174.900 0.059 0.000 1.226 111 G CA 0.355 45.483 45.100 0.047 0.000 0.997 111 G HN 0.661 nan 8.290 nan 0.000 0.551 112 K N 1.067 121.498 120.400 0.053 0.000 2.486 112 K HA 0.071 4.143 4.320 -0.413 0.000 0.194 112 K C 0.681 177.348 176.600 0.111 0.000 1.033 112 K CA 0.372 56.693 56.287 0.057 0.000 1.004 112 K CB 0.063 32.584 32.500 0.036 0.000 0.798 112 K HN 0.227 nan 8.250 nan 0.000 0.495 113 R N 1.956 122.534 120.500 0.129 0.000 2.312 113 R HA 0.165 4.257 4.340 -0.413 0.000 0.311 113 R C -0.239 176.161 176.300 0.166 0.000 1.004 113 R CA -0.857 55.317 56.100 0.124 0.000 0.902 113 R CB 0.747 31.087 30.300 0.066 0.000 1.073 113 R HN -0.158 nan 8.270 nan 0.000 0.457 114 K N 3.193 123.661 120.400 0.113 0.000 2.349 114 K HA 0.160 4.232 4.320 -0.413 0.000 0.289 114 K C -0.364 176.179 176.600 -0.093 0.000 1.064 114 K CA -0.073 56.106 56.287 -0.180 0.000 0.947 114 K CB 0.355 32.770 32.500 -0.142 0.000 1.007 114 K HN 0.408 nan 8.250 nan 0.000 0.478 115 I N 7.627 128.091 120.570 -0.176 0.000 2.307 115 I HA 0.268 4.190 4.170 -0.413 0.000 0.289 115 I C -0.040 176.090 176.117 0.022 0.000 1.021 115 I CA -0.297 60.975 61.300 -0.048 0.000 1.224 115 I CB -0.010 37.952 38.000 -0.062 0.000 1.376 115 I HN 0.845 nan 8.210 nan 0.000 0.470 116 H N 2.959 121.939 119.070 -0.151 0.000 3.042 116 H HA 0.534 4.843 4.556 -0.412 0.000 0.346 116 H C -1.650 173.582 175.328 -0.159 0.000 1.294 116 H CA -0.774 55.187 56.048 -0.144 0.000 1.141 116 H CB 1.502 31.180 29.762 -0.140 0.000 1.872 116 H HN 0.293 nan 8.280 nan 0.000 0.541 117 T N 2.036 116.429 114.554 -0.269 0.000 2.841 117 T HA 0.454 4.556 4.350 -0.413 0.000 0.285 117 T C -0.377 174.147 174.700 -0.292 0.000 0.991 117 T CA -0.572 61.305 62.100 -0.371 0.000 0.966 117 T CB 1.415 70.059 68.868 -0.373 0.000 0.962 117 T HN 0.441 nan 8.240 nan 0.000 0.438 118 V N 4.843 124.549 119.914 -0.346 0.000 2.483 118 V HA 0.566 4.438 4.120 -0.413 0.000 0.295 118 V C -0.189 175.629 176.094 -0.460 0.000 1.035 118 V CA -0.851 61.221 62.300 -0.379 0.000 0.896 118 V CB 1.433 32.991 31.823 -0.442 0.000 0.986 118 V HN 0.778 nan 8.190 nan 0.000 0.447 119 I N 4.778 125.089 120.570 -0.433 0.000 2.389 119 I HA 0.510 4.432 4.170 -0.413 0.000 0.288 119 I C -0.936 174.978 176.117 -0.337 0.000 0.999 119 I CA -0.454 60.691 61.300 -0.258 0.000 1.129 119 I CB 1.328 39.332 38.000 0.007 0.000 1.288 119 I HN 0.522 nan 8.210 nan 0.000 0.444 120 Y N 2.636 122.859 120.300 -0.129 0.000 2.602 120 Y HA 0.359 4.661 4.550 -0.413 0.000 0.330 120 Y C 0.023 175.980 175.900 0.094 0.000 1.114 120 Y CA -0.879 57.172 58.100 -0.083 0.000 1.182 120 Y CB 1.339 39.593 38.460 -0.344 0.000 1.305 120 Y HN 0.408 nan 8.280 nan 0.000 0.502 121 D N -0.059 120.562 120.400 0.369 0.000 2.373 121 D HA 0.130 4.522 4.640 -0.413 0.000 0.227 121 D C 0.615 177.113 176.300 0.330 0.000 1.091 121 D CA -0.171 53.996 54.000 0.278 0.000 0.840 121 D CB 1.190 42.070 40.800 0.134 0.000 1.060 121 D HN 0.560 nan 8.370 nan 0.000 0.502 122 S N 3.190 119.128 115.700 0.397 0.000 2.474 122 S HA -0.187 4.035 4.470 -0.413 0.000 0.235 122 S C 1.843 176.546 174.600 0.171 0.000 0.997 122 S CA 0.091 58.503 58.200 0.353 0.000 0.949 122 S CB -0.144 63.277 63.200 0.369 0.000 0.766 122 S HN 0.485 nan 8.310 nan 0.000 0.517 123 L N 1.382 122.536 121.223 -0.116 0.000 2.191 123 L HA 0.071 4.163 4.340 -0.413 0.000 0.212 123 L C 2.098 178.900 176.870 -0.114 0.000 1.103 123 L CA 1.554 56.208 54.840 -0.310 0.000 0.769 123 L CB -0.478 41.291 42.059 -0.483 0.000 0.908 123 L HN 0.096 nan 8.230 nan 0.000 0.438 124 K N -0.432 119.955 120.400 -0.021 0.000 2.228 124 K HA -0.042 4.030 4.320 -0.413 0.000 0.202 124 K C 1.924 178.556 176.600 0.053 0.000 1.051 124 K CA 0.744 57.042 56.287 0.018 0.000 0.960 124 K CB -0.056 32.499 32.500 0.093 0.000 0.743 124 K HN 0.379 nan 8.250 nan 0.000 0.458 125 K N 0.327 120.779 120.400 0.087 0.000 2.098 125 K HA 0.100 4.172 4.320 -0.413 0.000 0.203 125 K C 0.784 177.422 176.600 0.064 0.000 1.051 125 K CA 0.580 56.918 56.287 0.085 0.000 0.957 125 K CB 0.305 32.859 32.500 0.089 0.000 0.738 125 K HN 0.074 nan 8.250 nan 0.000 0.447 126 L N 3.003 124.266 121.223 0.067 0.000 2.470 126 L HA 0.228 4.320 4.340 -0.413 0.000 0.253 126 L C -2.375 174.498 176.870 0.005 0.000 1.163 126 L CA -1.413 53.505 54.840 0.130 0.000 0.932 126 L CB 1.927 44.047 42.059 0.102 0.000 1.213 126 L HN -0.150 nan 8.230 nan 0.000 0.485 127 P HA 0.180 nan 4.420 nan 0.000 0.226 127 P C -0.955 175.762 177.300 -0.971 0.000 1.783 127 P CA 0.243 62.976 63.100 -0.612 0.000 0.980 127 P CB -0.513 30.857 31.700 -0.549 0.000 1.967 128 F N -0.094 119.912 119.950 0.093 0.000 2.645 128 F HA 0.481 4.759 4.527 -0.414 0.000 0.310 128 F C -2.376 173.515 175.800 0.151 0.000 1.102 128 F CA -2.979 55.072 58.000 0.086 0.000 0.952 128 F CB 0.703 39.743 39.000 0.066 0.000 1.326 128 F HN -0.218 nan 8.300 nan 0.000 0.456 129 P HA 0.091 nan 4.420 nan 0.000 0.270 129 P C 0.870 178.223 177.300 0.089 0.000 1.223 129 P CA -0.144 63.069 63.100 0.188 0.000 0.785 129 P CB 0.736 32.492 31.700 0.092 0.000 0.923 130 V N 1.779 121.667 119.914 -0.043 0.000 2.282 130 V HA -0.277 3.596 4.120 -0.413 0.000 0.249 130 V C 2.240 178.259 176.094 -0.125 0.000 1.057 130 V CA 1.846 64.015 62.300 -0.218 0.000 1.032 130 V CB -0.947 30.740 31.823 -0.227 0.000 0.645 130 V HN 0.606 nan 8.190 nan 0.000 0.447 131 K N 0.173 120.537 120.400 -0.060 0.000 2.103 131 K HA -0.221 3.852 4.320 -0.413 0.000 0.207 131 K C 2.180 178.759 176.600 -0.035 0.000 1.048 131 K CA 1.641 57.903 56.287 -0.041 0.000 0.930 131 K CB -0.300 32.189 32.500 -0.018 0.000 0.716 131 K HN 0.489 nan 8.250 nan 0.000 0.444 132 K N 1.070 121.461 120.400 -0.014 0.000 2.062 132 K HA -0.026 4.047 4.320 -0.413 0.000 0.205 132 K C 2.182 178.743 176.600 -0.065 0.000 1.051 132 K CA 0.669 56.944 56.287 -0.020 0.000 0.941 132 K CB -0.042 32.477 32.500 0.033 0.000 0.719 132 K HN -0.028 nan 8.250 nan 0.000 0.440 133 I N 1.270 121.786 120.570 -0.090 0.000 2.163 133 I HA -0.308 3.614 4.170 -0.413 0.000 0.243 133 I C 2.490 178.530 176.117 -0.128 0.000 1.085 133 I CA 1.405 62.581 61.300 -0.207 0.000 1.347 133 I CB -0.414 37.355 38.000 -0.385 0.000 1.044 133 I HN 0.279 nan 8.210 nan 0.000 0.408 134 A N 1.635 124.386 122.820 -0.116 0.000 1.902 134 A HA -0.277 3.796 4.320 -0.413 0.000 0.217 134 A C 2.223 179.805 177.584 -0.003 0.000 1.181 134 A CA 2.371 54.370 52.037 -0.063 0.000 0.623 134 A CB -0.555 18.402 19.000 -0.072 0.000 0.818 134 A HN 0.525 nan 8.150 nan 0.000 0.443 135 K N 0.094 120.488 120.400 -0.011 0.000 2.002 135 K HA -0.150 3.923 4.320 -0.413 0.000 0.209 135 K C 1.156 177.761 176.600 0.009 0.000 1.048 135 K CA 1.985 58.268 56.287 -0.006 0.000 0.930 135 K CB -0.603 31.885 32.500 -0.020 0.000 0.714 135 K HN 0.276 nan 8.250 nan 0.000 0.438 136 D N -0.404 120.010 120.400 0.023 0.000 2.183 136 D HA -0.058 4.335 4.640 -0.413 0.000 0.203 136 D C 1.234 177.552 176.300 0.030 0.000 0.969 136 D CA 0.902 54.903 54.000 0.002 0.000 0.842 136 D CB -0.126 40.637 40.800 -0.061 0.000 0.957 136 D HN 0.210 nan 8.370 nan 0.000 0.484 137 F N 0.919 120.797 119.950 -0.121 0.000 2.797 137 F HA 0.115 4.396 4.527 -0.410 0.000 0.302 137 F C 0.549 176.307 175.800 -0.070 0.000 1.130 137 F CA -0.035 57.910 58.000 -0.092 0.000 1.387 137 F CB 0.053 38.997 39.000 -0.093 0.000 1.107 137 F HN -0.303 nan 8.300 nan 0.000 0.577 138 K N 0.805 121.252 120.400 0.079 0.000 3.150 138 K HA -0.187 3.885 4.320 -0.413 0.000 0.267 138 K C -0.727 175.892 176.600 0.031 0.000 1.028 138 K CA 0.410 56.713 56.287 0.027 0.000 0.753 138 K CB -2.398 30.101 32.500 -0.002 0.000 1.288 138 K HN 0.330 nan 8.250 nan 0.000 0.473 139 L N 0.177 121.418 121.223 0.030 0.000 2.330 139 L HA 0.355 4.448 4.340 -0.413 0.000 0.271 139 L C 0.881 177.738 176.870 -0.021 0.000 1.013 139 L CA -0.990 53.851 54.840 0.001 0.000 0.816 139 L CB 1.618 43.666 42.059 -0.019 0.000 1.287 139 L HN -0.050 nan 8.230 nan 0.000 0.435 140 T N 1.724 116.259 114.554 -0.031 0.000 2.888 140 T HA 0.263 4.365 4.350 -0.413 0.000 0.301 140 T C -0.327 174.346 174.700 -0.046 0.000 1.001 140 T CA 0.008 62.087 62.100 -0.036 0.000 1.147 140 T CB 1.153 69.997 68.868 -0.041 0.000 0.931 140 T HN 0.328 nan 8.240 nan 0.000 0.541 141 V N 5.599 125.492 119.914 -0.034 0.000 2.760 141 V HA 0.522 4.395 4.120 -0.413 0.000 0.309 141 V C -0.873 175.216 176.094 -0.007 0.000 1.077 141 V CA -1.059 61.226 62.300 -0.024 0.000 0.910 141 V CB 1.639 33.449 31.823 -0.021 0.000 1.008 141 V HN 0.792 nan 8.190 nan 0.000 0.424 142 L N 5.640 126.871 121.223 0.013 0.000 2.371 142 L HA 0.478 4.570 4.340 -0.413 0.000 0.272 142 L C 0.480 177.415 176.870 0.108 0.000 1.124 142 L CA -0.429 54.422 54.840 0.018 0.000 0.816 142 L CB 0.807 42.825 42.059 -0.069 0.000 1.129 142 L HN 0.580 nan 8.230 nan 0.000 0.448 143 K N 1.933 122.380 120.400 0.078 0.000 2.350 143 K HA 0.465 4.537 4.320 -0.413 0.000 0.279 143 K C 0.435 177.153 176.600 0.196 0.000 1.027 143 K CA 0.436 56.780 56.287 0.096 0.000 0.969 143 K CB 0.926 33.454 32.500 0.047 0.000 0.954 143 K HN 0.852 nan 8.250 nan 0.000 0.474 144 G N 2.443 111.317 108.800 0.123 0.000 2.685 144 G HA2 -0.155 3.557 3.960 -0.413 0.000 0.387 144 G HA3 -0.155 3.557 3.960 -0.413 0.000 0.387 144 G C -1.373 173.454 174.900 -0.122 0.000 1.324 144 G CA -0.837 44.300 45.100 0.061 0.000 0.878 144 G HN 0.591 nan 8.290 nan 0.000 0.527 145 D N -0.889 119.310 120.400 -0.334 0.000 2.450 145 D HA 0.612 5.004 4.640 -0.413 0.000 0.238 145 D C 0.659 176.438 176.300 -0.869 0.000 1.020 145 D CA -0.565 53.066 54.000 -0.615 0.000 1.010 145 D CB 1.617 42.150 40.800 -0.445 0.000 1.342 145 D HN 0.527 nan 8.370 nan 0.000 0.530 146 I N 0.886 120.944 120.570 -0.854 0.000 2.692 146 I HA -0.090 3.832 4.170 -0.413 0.000 0.284 146 I C 0.614 176.356 176.117 -0.626 0.000 1.159 146 I CA 0.066 61.054 61.300 -0.521 0.000 1.423 146 I CB 0.475 38.392 38.000 -0.139 0.000 1.380 146 I HN 0.213 nan 8.210 nan 0.000 0.580 147 D N 6.074 126.274 120.400 -0.333 0.000 2.357 147 D HA -0.035 4.358 4.640 -0.413 0.000 0.265 147 D C 0.697 176.840 176.300 -0.262 0.000 1.334 147 D CA 0.426 54.239 54.000 -0.312 0.000 0.984 147 D CB 0.207 40.917 40.800 -0.149 0.000 1.077 147 D HN 0.307 nan 8.370 nan 0.000 0.514 148 Y N 1.819 121.992 120.300 -0.212 0.000 2.224 148 Y HA -0.155 4.118 4.550 -0.461 0.000 0.289 148 Y C 1.891 177.575 175.900 -0.360 0.000 1.146 148 Y CA 0.722 58.625 58.100 -0.328 0.000 1.182 148 Y CB 0.091 38.173 38.460 -0.629 0.000 0.983 148 Y HN 0.545 nan 8.280 nan 0.000 0.524 149 H N 0.071 119.209 119.070 0.114 0.000 2.529 149 H HA 0.134 4.445 4.556 -0.408 0.000 0.277 149 H C 0.512 175.806 175.328 -0.056 0.000 1.004 149 H CA -0.156 55.919 56.048 0.045 0.000 1.167 149 H CB 0.017 29.811 29.762 0.054 0.000 1.445 149 H HN 0.188 nan 8.280 nan 0.000 0.554 150 K N 2.438 122.797 120.400 -0.068 0.000 2.485 150 K HA -0.085 3.987 4.320 -0.413 0.000 0.277 150 K C 0.191 176.637 176.600 -0.257 0.000 0.990 150 K CA -0.019 56.165 56.287 -0.172 0.000 0.994 150 K CB 0.669 33.009 32.500 -0.267 0.000 0.906 150 K HN 0.070 nan 8.250 nan 0.000 0.488 151 E N 4.026 124.102 120.200 -0.207 0.000 2.406 151 E HA -0.049 4.053 4.350 -0.413 0.000 0.258 151 E C -1.027 175.337 176.600 -0.394 0.000 1.043 151 E CA 0.638 56.911 56.400 -0.211 0.000 0.929 151 E CB 0.375 30.006 29.700 -0.115 0.000 0.969 151 E HN 0.380 nan 8.360 nan 0.000 0.462 152 R N 5.709 125.940 120.500 -0.447 0.000 2.576 152 R HA 0.301 4.393 4.340 -0.413 0.000 0.283 152 R C -2.334 173.832 176.300 -0.223 0.000 1.493 152 R CA -1.787 53.917 56.100 -0.659 0.000 1.170 152 R CB 1.405 30.969 30.300 -1.226 0.000 1.189 152 R HN 0.500 nan 8.270 nan 0.000 0.542 153 P HA 0.023 nan 4.420 nan 0.000 0.273 153 P C -0.085 177.277 177.300 0.103 0.000 1.250 153 P CA -0.551 62.571 63.100 0.036 0.000 0.793 153 P CB 0.596 32.329 31.700 0.055 0.000 1.011 154 V N 0.935 120.909 119.914 0.100 0.000 2.617 154 V HA 0.217 4.089 4.120 -0.413 0.000 0.304 154 V C 1.632 177.807 176.094 0.136 0.000 1.040 154 V CA 1.946 64.321 62.300 0.125 0.000 1.149 154 V CB -0.618 31.266 31.823 0.102 0.000 0.914 154 V HN 1.035 nan 8.190 nan 0.000 0.487 155 G N 3.861 112.759 108.800 0.163 0.000 2.157 155 G HA2 -0.319 3.394 3.960 -0.413 0.000 0.248 155 G HA3 -0.319 3.394 3.960 -0.413 0.000 0.248 155 G C 0.065 175.050 174.900 0.142 0.000 0.979 155 G CA 0.216 45.399 45.100 0.138 0.000 0.650 155 G HN 1.197 nan 8.290 nan 0.000 0.529 156 Y N 1.594 121.929 120.300 0.058 0.000 2.810 156 Y HA 0.287 4.695 4.550 -0.238 0.000 0.332 156 Y C 0.889 176.822 175.900 0.055 0.000 1.243 156 Y CA 0.726 58.839 58.100 0.022 0.000 1.537 156 Y CB 0.499 38.931 38.460 -0.046 0.000 1.265 156 Y HN 0.298 nan 8.280 nan 0.000 0.572 157 K N 7.832 127.851 120.400 -0.635 0.000 2.349 157 K HA 0.273 4.345 4.320 -0.413 0.000 0.289 157 K C -0.701 175.468 176.600 -0.718 0.000 1.064 157 K CA -0.314 55.673 56.287 -0.498 0.000 0.947 157 K CB 0.071 32.375 32.500 -0.327 0.000 1.007 157 K HN 0.775 nan 8.250 nan 0.000 0.478 158 I N 4.777 125.205 120.570 -0.236 0.000 2.598 158 I HA -0.061 3.862 4.170 -0.413 0.000 0.284 158 I C 1.082 177.200 176.117 0.001 0.000 1.140 158 I CA -0.026 61.293 61.300 0.032 0.000 1.420 158 I CB 0.678 38.828 38.000 0.249 0.000 1.387 158 I HN 0.731 nan 8.210 nan 0.000 0.553 159 T N 3.512 118.102 114.554 0.059 0.000 2.828 159 T HA 0.208 4.311 4.350 -0.413 0.000 0.290 159 T C -1.757 172.991 174.700 0.081 0.000 1.019 159 T CA -1.579 60.545 62.100 0.040 0.000 1.031 159 T CB 1.145 70.053 68.868 0.066 0.000 1.001 159 T HN 0.332 nan 8.240 nan 0.000 0.531 160 P HA -0.068 nan 4.420 nan 0.000 0.216 160 P C 1.207 178.540 177.300 0.055 0.000 1.150 160 P CA 1.059 64.155 63.100 -0.008 0.000 0.837 160 P CB 0.059 31.725 31.700 -0.058 0.000 0.786 161 E N -0.230 119.999 120.200 0.048 0.000 2.047 161 E HA -0.165 3.937 4.350 -0.413 0.000 0.191 161 E C 1.979 178.655 176.600 0.126 0.000 0.987 161 E CA 1.145 57.556 56.400 0.020 0.000 0.799 161 E CB -0.677 29.047 29.700 0.039 0.000 0.752 161 E HN 0.392 nan 8.360 nan 0.000 0.449 162 E N -0.346 120.010 120.200 0.260 0.000 2.077 162 E HA -0.213 3.889 4.350 -0.413 0.000 0.193 162 E C 1.835 178.619 176.600 0.305 0.000 0.989 162 E CA 0.997 57.629 56.400 0.387 0.000 0.800 162 E CB -0.229 29.760 29.700 0.482 0.000 0.746 162 E HN 0.321 nan 8.360 nan 0.000 0.452 163 Y N 1.089 121.456 120.300 0.112 0.000 2.165 163 Y HA -0.283 4.016 4.550 -0.418 0.000 0.286 163 Y C 2.278 178.180 175.900 0.003 0.000 1.155 163 Y CA 1.569 59.694 58.100 0.042 0.000 1.164 163 Y CB -0.173 38.297 38.460 0.016 0.000 0.978 163 Y HN 0.025 nan 8.280 nan 0.000 0.513 164 A N -0.700 122.241 122.820 0.201 0.000 1.902 164 A HA -0.205 3.867 4.320 -0.413 0.000 0.217 164 A C 1.924 179.476 177.584 -0.052 0.000 1.181 164 A CA 1.698 53.752 52.037 0.029 0.000 0.623 164 A CB -1.341 17.609 19.000 -0.083 0.000 0.818 164 A HN 0.625 nan 8.150 nan 0.000 0.443 165 Y N -0.034 120.267 120.300 0.001 0.000 2.181 165 Y HA -0.140 4.165 4.550 -0.409 0.000 0.288 165 Y C 2.221 178.070 175.900 -0.085 0.000 1.146 165 Y CA 1.293 59.374 58.100 -0.032 0.000 1.164 165 Y CB -0.464 37.997 38.460 0.002 0.000 0.982 165 Y HN 0.240 nan 8.280 nan 0.000 0.515 166 I N -0.289 120.312 120.570 0.051 0.000 2.202 166 I HA -0.307 3.615 4.170 -0.413 0.000 0.242 166 I C 2.500 178.512 176.117 -0.175 0.000 1.091 166 I CA 1.479 62.719 61.300 -0.100 0.000 1.368 166 I CB -0.377 37.505 38.000 -0.196 0.000 1.058 166 I HN 0.074 nan 8.210 nan 0.000 0.410 167 K N 1.083 121.341 120.400 -0.236 0.000 2.057 167 K HA -0.248 3.824 4.320 -0.413 0.000 0.207 167 K C 2.022 178.487 176.600 -0.226 0.000 1.049 167 K CA 1.722 57.831 56.287 -0.297 0.000 0.931 167 K CB -0.218 32.079 32.500 -0.338 0.000 0.714 167 K HN 0.352 nan 8.250 nan 0.000 0.440 168 N N 0.310 118.924 118.700 -0.144 0.000 2.106 168 N HA -0.171 4.321 4.740 -0.413 0.000 0.188 168 N C 1.084 176.522 175.510 -0.120 0.000 1.029 168 N CA 1.481 54.462 53.050 -0.116 0.000 0.848 168 N CB -0.025 38.430 38.487 -0.053 0.000 1.007 168 N HN 0.160 nan 8.380 nan 0.000 0.423 169 D N 1.380 121.724 120.400 -0.092 0.000 2.092 169 D HA -0.168 4.224 4.640 -0.413 0.000 0.193 169 D C 2.024 178.228 176.300 -0.160 0.000 0.994 169 D CA 1.345 55.278 54.000 -0.113 0.000 0.828 169 D CB -0.407 40.340 40.800 -0.088 0.000 0.963 169 D HN 0.606 nan 8.370 nan 0.000 0.450 170 I N -1.112 119.357 120.570 -0.168 0.000 2.493 170 I HA -0.167 3.755 4.170 -0.413 0.000 0.254 170 I C 2.249 178.236 176.117 -0.217 0.000 1.160 170 I CA 1.208 62.404 61.300 -0.175 0.000 1.445 170 I CB -0.393 37.518 38.000 -0.148 0.000 1.086 170 I HN -0.059 nan 8.210 nan 0.000 0.433 171 Q N 1.559 121.210 119.800 -0.249 0.000 2.187 171 Q HA -0.078 4.014 4.340 -0.413 0.000 0.199 171 Q C 2.297 178.108 176.000 -0.315 0.000 0.957 171 Q CA 1.314 56.922 55.803 -0.326 0.000 0.857 171 Q CB -0.007 28.555 28.738 -0.293 0.000 0.929 171 Q HN 0.635 nan 8.270 nan 0.000 0.453 172 I N 0.615 121.039 120.570 -0.243 0.000 2.127 172 I HA -0.306 3.616 4.170 -0.413 0.000 0.241 172 I C 1.975 177.917 176.117 -0.290 0.000 1.075 172 I CA 0.845 62.004 61.300 -0.236 0.000 1.334 172 I CB -0.219 37.654 38.000 -0.211 0.000 1.040 172 I HN 0.317 nan 8.210 nan 0.000 0.405 173 I N 0.827 121.220 120.570 -0.295 0.000 2.315 173 I HA -0.225 3.698 4.170 -0.413 0.000 0.248 173 I C 2.831 178.777 176.117 -0.285 0.000 1.117 173 I CA 1.537 62.654 61.300 -0.305 0.000 1.404 173 I CB -1.636 36.214 38.000 -0.250 0.000 1.071 173 I HN 0.183 nan 8.210 nan 0.000 0.419 174 A N 0.717 123.367 122.820 -0.284 0.000 1.883 174 A HA -0.227 3.846 4.320 -0.413 0.000 0.217 174 A C 2.268 179.698 177.584 -0.257 0.000 1.186 174 A CA 1.756 53.618 52.037 -0.291 0.000 0.624 174 A CB -0.649 18.074 19.000 -0.461 0.000 0.822 174 A HN 0.479 nan 8.150 nan 0.000 0.444 175 E N -0.431 119.578 120.200 -0.317 0.000 2.077 175 E HA -0.087 4.016 4.350 -0.413 0.000 0.193 175 E C 2.341 178.894 176.600 -0.079 0.000 0.989 175 E CA 0.950 57.299 56.400 -0.085 0.000 0.800 175 E CB -0.280 29.372 29.700 -0.080 0.000 0.746 175 E HN 0.622 nan 8.360 nan 0.000 0.452 176 A N 1.116 123.814 122.820 -0.204 0.000 1.898 176 A HA -0.125 3.947 4.320 -0.413 0.000 0.216 176 A C 2.190 179.613 177.584 -0.268 0.000 1.181 176 A CA 0.932 52.811 52.037 -0.264 0.000 0.620 176 A CB -0.586 18.026 19.000 -0.647 0.000 0.819 176 A HN 0.115 nan 8.150 nan 0.000 0.442 177 L N -1.048 119.932 121.223 -0.404 0.000 2.083 177 L HA -0.160 3.932 4.340 -0.413 0.000 0.209 177 L C 2.545 178.940 176.870 -0.792 0.000 1.083 177 L CA 1.013 55.411 54.840 -0.737 0.000 0.752 177 L CB -0.488 41.058 42.059 -0.855 0.000 0.899 177 L HN 0.443 nan 8.230 nan 0.000 0.433 178 L N 0.185 121.213 121.223 -0.324 0.000 2.046 178 L HA -0.203 3.889 4.340 -0.413 0.000 0.208 178 L C 2.321 179.174 176.870 -0.028 0.000 1.077 178 L CA 1.745 56.536 54.840 -0.082 0.000 0.747 178 L CB -0.340 41.766 42.059 0.077 0.000 0.896 178 L HN 0.080 nan 8.230 nan 0.000 0.432 179 I N -0.852 119.712 120.570 -0.011 0.000 2.163 179 I HA -0.359 3.564 4.170 -0.413 0.000 0.243 179 I C 2.615 178.768 176.117 0.059 0.000 1.085 179 I CA 1.707 63.040 61.300 0.055 0.000 1.347 179 I CB -0.392 37.678 38.000 0.117 0.000 1.044 179 I HN 0.457 nan 8.210 nan 0.000 0.408 180 Q N 0.516 120.311 119.800 -0.008 0.000 2.061 180 Q HA -0.225 3.867 4.340 -0.413 0.000 0.204 180 Q C 2.272 178.352 176.000 0.134 0.000 0.984 180 Q CA 1.982 57.798 55.803 0.021 0.000 0.846 180 Q CB -0.054 28.625 28.738 -0.099 0.000 0.902 180 Q HN 0.346 nan 8.270 nan 0.000 0.421 181 F N 0.921 120.898 119.950 0.045 0.000 2.171 181 F HA -0.104 4.175 4.527 -0.413 0.000 0.300 181 F C 2.092 177.923 175.800 0.052 0.000 1.090 181 F CA 1.107 59.128 58.000 0.036 0.000 1.293 181 F CB -0.520 38.486 39.000 0.010 0.000 1.013 181 F HN 0.066 nan 8.300 nan 0.000 0.486 182 K N -0.281 120.256 120.400 0.229 0.000 2.280 182 K HA -0.150 3.922 4.320 -0.413 0.000 0.202 182 K C 1.766 178.450 176.600 0.140 0.000 1.047 182 K CA 0.793 57.171 56.287 0.151 0.000 0.942 182 K CB -0.129 32.435 32.500 0.107 0.000 0.739 182 K HN 0.188 nan 8.250 nan 0.000 0.457 183 Q N -0.761 119.137 119.800 0.162 0.000 2.472 183 Q HA 0.023 4.115 4.340 -0.413 0.000 0.208 183 Q C 1.232 177.354 176.000 0.203 0.000 0.958 183 Q CA 1.011 56.923 55.803 0.182 0.000 0.932 183 Q CB 0.661 29.526 28.738 0.212 0.000 1.007 183 Q HN 0.534 nan 8.270 nan 0.000 0.508 184 G N -0.010 108.905 108.800 0.191 0.000 2.159 184 G HA2 -0.203 3.509 3.960 -0.413 0.000 0.227 184 G HA3 -0.203 3.509 3.960 -0.413 0.000 0.227 184 G C -0.282 174.728 174.900 0.184 0.000 0.986 184 G CA -0.221 44.982 45.100 0.172 0.000 0.651 184 G HN 0.217 nan 8.290 nan 0.000 0.523 185 L N 2.684 124.037 121.223 0.217 0.000 2.422 185 L HA 0.445 4.537 4.340 -0.413 0.000 0.256 185 L C 0.642 177.675 176.870 0.271 0.000 1.202 185 L CA 0.141 55.101 54.840 0.201 0.000 1.119 185 L CB 0.637 42.794 42.059 0.162 0.000 1.383 185 L HN 0.387 nan 8.230 nan 0.000 0.411 186 D N -1.047 119.462 120.400 0.182 0.000 2.535 186 D HA 0.095 4.487 4.640 -0.413 0.000 0.229 186 D C 0.714 177.023 176.300 0.014 0.000 1.238 186 D CA -0.310 53.751 54.000 0.101 0.000 0.824 186 D CB 0.297 41.024 40.800 -0.122 0.000 1.045 186 D HN 0.162 nan 8.370 nan 0.000 0.500 187 R N -0.293 120.241 120.500 0.057 0.000 2.652 187 R HA 0.351 4.444 4.340 -0.413 0.000 0.272 187 R C 1.461 177.777 176.300 0.026 0.000 1.162 187 R CA -0.516 55.594 56.100 0.017 0.000 1.199 187 R CB 0.755 31.068 30.300 0.021 0.000 1.166 187 R HN 0.012 nan 8.270 nan 0.000 0.597 188 M N 0.431 120.025 119.600 -0.009 0.000 2.213 188 M HA -0.096 4.137 4.480 -0.413 0.000 0.263 188 M C 0.168 176.527 176.300 0.099 0.000 1.062 188 M CA 1.580 56.875 55.300 -0.008 0.000 1.105 188 M CB 0.194 32.803 32.600 0.014 0.000 1.385 188 M HN 0.753 nan 8.290 nan 0.000 0.417 189 T N -4.743 109.866 114.554 0.092 0.000 2.896 189 T HA 0.675 4.777 4.350 -0.413 0.000 0.297 189 T C 0.602 175.341 174.700 0.066 0.000 1.108 189 T CA -0.498 61.665 62.100 0.104 0.000 1.004 189 T CB 1.498 70.440 68.868 0.124 0.000 1.159 189 T HN 0.087 nan 8.240 nan 0.000 0.499 190 A N 1.218 124.068 122.820 0.050 0.000 1.908 190 A HA 0.145 4.217 4.320 -0.413 0.000 0.218 190 A C 2.342 179.928 177.584 0.003 0.000 1.181 190 A CA 2.275 54.328 52.037 0.027 0.000 0.627 190 A CB -1.667 17.340 19.000 0.011 0.000 0.818 190 A HN 1.258 nan 8.150 nan 0.000 0.445 191 G N -1.301 107.492 108.800 -0.011 0.000 2.408 191 G HA2 -0.155 3.557 3.960 -0.413 0.000 0.217 191 G HA3 -0.155 3.557 3.960 -0.413 0.000 0.217 191 G C 1.895 176.768 174.900 -0.045 0.000 1.150 191 G CA 1.394 46.467 45.100 -0.045 0.000 0.776 191 G HN 0.550 nan 8.290 nan 0.000 0.542 192 S N 0.206 115.893 115.700 -0.023 0.000 2.382 192 S HA -0.112 4.111 4.470 -0.413 0.000 0.228 192 S C 2.048 176.645 174.600 -0.005 0.000 1.027 192 S CA 1.664 59.847 58.200 -0.027 0.000 0.991 192 S CB -0.328 62.864 63.200 -0.013 0.000 0.823 192 S HN 0.361 nan 8.310 nan 0.000 0.469 193 D N 0.486 120.899 120.400 0.021 0.000 2.117 193 D HA -0.055 4.338 4.640 -0.413 0.000 0.197 193 D C 2.190 178.526 176.300 0.061 0.000 0.987 193 D CA 1.107 55.135 54.000 0.048 0.000 0.829 193 D CB -0.671 40.159 40.800 0.050 0.000 0.961 193 D HN 0.394 nan 8.370 nan 0.000 0.460 194 S N 0.079 115.799 115.700 0.032 0.000 2.356 194 S HA -0.138 4.084 4.470 -0.413 0.000 0.223 194 S C 1.874 176.499 174.600 0.041 0.000 1.032 194 S CA 0.570 58.813 58.200 0.072 0.000 1.005 194 S CB -0.275 62.941 63.200 0.027 0.000 0.867 194 S HN 0.112 nan 8.310 nan 0.000 0.449 195 L N 2.237 123.440 121.223 -0.033 0.000 2.046 195 L HA 0.030 4.123 4.340 -0.413 0.000 0.208 195 L C 2.331 179.207 176.870 0.011 0.000 1.077 195 L CA 1.908 56.712 54.840 -0.060 0.000 0.747 195 L CB -0.760 41.198 42.059 -0.168 0.000 0.896 195 L HN 0.187 nan 8.230 nan 0.000 0.432 196 K N -0.451 119.959 120.400 0.017 0.000 2.057 196 K HA -0.129 3.943 4.320 -0.413 0.000 0.207 196 K C 1.945 178.627 176.600 0.136 0.000 1.049 196 K CA 1.430 57.737 56.287 0.033 0.000 0.931 196 K CB -0.625 31.898 32.500 0.038 0.000 0.714 196 K HN 0.500 nan 8.250 nan 0.000 0.440 197 G N 0.682 109.637 108.800 0.258 0.000 2.418 197 G HA2 -0.275 3.437 3.960 -0.413 0.000 0.217 197 G HA3 -0.275 3.437 3.960 -0.413 0.000 0.217 197 G C 1.423 176.659 174.900 0.560 0.000 1.158 197 G CA 0.607 45.997 45.100 0.483 0.000 0.771 197 G HN 0.373 nan 8.290 nan 0.000 0.545 198 F N 1.742 121.806 119.950 0.190 0.000 2.102 198 F HA 0.009 4.289 4.527 -0.413 0.000 0.298 198 F C 2.650 178.548 175.800 0.163 0.000 1.105 198 F CA 1.761 59.784 58.000 0.039 0.000 1.239 198 F CB -0.235 38.618 39.000 -0.244 0.000 0.991 198 F HN 0.048 nan 8.300 nan 0.000 0.474 199 K N -0.042 120.340 120.400 -0.030 0.000 2.103 199 K HA -0.198 3.874 4.320 -0.413 0.000 0.207 199 K C 1.738 178.294 176.600 -0.074 0.000 1.048 199 K CA 1.634 57.829 56.287 -0.154 0.000 0.930 199 K CB -0.416 31.950 32.500 -0.222 0.000 0.716 199 K HN 0.264 nan 8.250 nan 0.000 0.444 200 D N 0.763 121.180 120.400 0.029 0.000 2.123 200 D HA -0.151 4.241 4.640 -0.413 0.000 0.196 200 D C 1.804 178.134 176.300 0.050 0.000 0.992 200 D CA 0.999 55.035 54.000 0.061 0.000 0.833 200 D CB -0.013 40.867 40.800 0.133 0.000 0.954 200 D HN 0.090 nan 8.370 nan 0.000 0.455 201 I N 0.779 121.398 120.570 0.082 0.000 2.400 201 I HA -0.081 3.841 4.170 -0.413 0.000 0.248 201 I C 2.446 178.548 176.117 -0.026 0.000 1.109 201 I CA 0.624 61.975 61.300 0.085 0.000 1.425 201 I CB -0.793 37.362 38.000 0.258 0.000 1.094 201 I HN 0.074 nan 8.210 nan 0.000 0.425 202 I N -0.645 119.819 120.570 -0.176 0.000 3.419 202 I HA 0.098 4.021 4.170 -0.413 0.000 0.286 202 I C 0.493 176.537 176.117 -0.121 0.000 1.268 202 I CA 0.503 61.680 61.300 -0.205 0.000 1.414 202 I CB -0.279 37.476 38.000 -0.408 0.000 1.074 202 I HN 0.374 nan 8.210 nan 0.000 0.457 203 T N -2.785 111.718 114.554 -0.084 0.000 0.541 203 T HA -0.191 3.912 4.350 -0.413 0.000 0.774 203 T C 0.442 175.141 174.700 -0.002 0.000 0.992 203 T CA 0.304 62.381 62.100 -0.038 0.000 4.077 203 T CB -1.710 67.140 68.868 -0.031 0.000 2.303 203 T HN 0.359 nan 8.240 nan 0.000 0.398 204 T N 2.001 116.557 114.554 0.002 0.000 2.788 204 T HA -0.104 3.998 4.350 -0.413 0.000 0.268 204 T C 1.998 176.747 174.700 0.081 0.000 1.044 204 T CA 1.827 63.949 62.100 0.036 0.000 1.139 204 T CB -0.320 68.543 68.868 -0.009 0.000 0.867 204 T HN 0.816 nan 8.240 nan 0.000 0.454 205 K N 1.122 121.543 120.400 0.034 0.000 2.020 205 K HA -0.195 3.877 4.320 -0.413 0.000 0.212 205 K C 2.360 178.968 176.600 0.013 0.000 1.050 205 K CA 1.712 58.012 56.287 0.022 0.000 0.929 205 K CB -0.125 32.373 32.500 -0.003 0.000 0.714 205 K HN 0.201 nan 8.250 nan 0.000 0.443 206 K N -0.317 120.075 120.400 -0.014 0.000 2.057 206 K HA -0.162 3.910 4.320 -0.413 0.000 0.206 206 K C 2.058 178.610 176.600 -0.080 0.000 1.050 206 K CA 1.409 57.647 56.287 -0.081 0.000 0.935 206 K CB -0.284 32.140 32.500 -0.126 0.000 0.715 206 K HN 0.166 nan 8.250 nan 0.000 0.439 207 F N 1.945 121.836 119.950 -0.098 0.000 2.091 207 F HA -0.248 4.031 4.527 -0.413 0.000 0.299 207 F C 1.848 177.674 175.800 0.044 0.000 1.103 207 F CA 1.841 59.858 58.000 0.030 0.000 1.228 207 F CB 0.071 39.138 39.000 0.111 0.000 0.984 207 F HN -0.029 nan 8.300 nan 0.000 0.477 208 K N -0.070 120.501 120.400 0.285 0.000 2.147 208 K HA -0.215 3.857 4.320 -0.413 0.000 0.205 208 K C 2.108 178.733 176.600 0.042 0.000 1.049 208 K CA 1.533 57.939 56.287 0.198 0.000 0.936 208 K CB -0.201 32.392 32.500 0.154 0.000 0.722 208 K HN 0.252 nan 8.250 nan 0.000 0.446 209 K N 1.041 121.418 120.400 -0.039 0.000 2.062 209 K HA -0.099 3.973 4.320 -0.413 0.000 0.205 209 K C 1.972 178.476 176.600 -0.161 0.000 1.051 209 K CA 1.309 57.549 56.287 -0.079 0.000 0.941 209 K CB 0.230 32.675 32.500 -0.092 0.000 0.719 209 K HN 0.118 nan 8.250 nan 0.000 0.440 210 V N -1.853 117.834 119.914 -0.378 0.000 3.174 210 V HA 0.179 4.051 4.120 -0.413 0.000 0.254 210 V C 0.466 176.043 176.094 -0.862 0.000 1.120 210 V CA 0.395 62.326 62.300 -0.615 0.000 1.114 210 V CB -0.271 30.953 31.823 -0.998 0.000 0.756 210 V HN 0.090 nan 8.190 nan 0.000 0.467 211 F N 3.714 123.406 119.950 -0.430 0.000 2.449 211 F HA 0.568 4.847 4.527 -0.412 0.000 0.329 211 F C -2.288 173.450 175.800 -0.104 0.000 1.245 211 F CA -2.393 55.261 58.000 -0.577 0.000 1.193 211 F CB 0.900 39.423 39.000 -0.794 0.000 1.425 211 F HN 0.087 nan 8.300 nan 0.000 0.544 212 P HA 0.056 nan 4.420 nan 0.000 0.272 212 P C -0.167 177.318 177.300 0.307 0.000 1.223 212 P CA -0.153 63.075 63.100 0.213 0.000 0.784 212 P CB 0.964 32.768 31.700 0.175 0.000 0.923 213 T N 2.907 117.597 114.554 0.227 0.000 2.779 213 T HA 0.239 4.341 4.350 -0.413 0.000 0.296 213 T C 0.553 175.352 174.700 0.164 0.000 0.938 213 T CA -0.155 62.064 62.100 0.198 0.000 1.119 213 T CB -0.269 68.684 68.868 0.141 0.000 0.891 213 T HN 0.169 nan 8.240 nan 0.000 0.526 214 L N 3.016 124.330 121.223 0.153 0.000 2.418 214 L HA 0.340 4.433 4.340 -0.413 0.000 0.265 214 L C 1.344 178.246 176.870 0.053 0.000 1.143 214 L CA -0.867 54.033 54.840 0.100 0.000 0.809 214 L CB 0.736 42.838 42.059 0.070 0.000 1.124 214 L HN 0.731 nan 8.230 nan 0.000 0.456 215 S N 1.532 117.254 115.700 0.036 0.000 2.576 215 S HA 0.096 4.319 4.470 -0.413 0.000 0.272 215 S C 1.151 175.743 174.600 -0.013 0.000 1.352 215 S CA -0.550 57.658 58.200 0.014 0.000 1.021 215 S CB 0.631 63.837 63.200 0.010 0.000 0.887 215 S HN 0.555 nan 8.310 nan 0.000 0.542 216 L N 1.985 123.195 121.223 -0.021 0.000 2.083 216 L HA -0.009 4.083 4.340 -0.413 0.000 0.209 216 L C 2.854 179.679 176.870 -0.075 0.000 1.083 216 L CA 1.501 56.313 54.840 -0.046 0.000 0.752 216 L CB -1.329 40.709 42.059 -0.036 0.000 0.899 216 L HN 0.988 nan 8.230 nan 0.000 0.433 217 G N -0.050 108.716 108.800 -0.057 0.000 2.402 217 G HA2 -0.178 3.535 3.960 -0.413 0.000 0.216 217 G HA3 -0.178 3.535 3.960 -0.413 0.000 0.216 217 G C 1.632 176.468 174.900 -0.107 0.000 1.162 217 G CA 0.408 45.465 45.100 -0.072 0.000 0.777 217 G HN 0.208 nan 8.290 nan 0.000 0.539 218 L N 0.127 121.305 121.223 -0.074 0.000 2.072 218 L HA -0.021 4.071 4.340 -0.413 0.000 0.205 218 L C 2.517 179.310 176.870 -0.128 0.000 1.079 218 L CA 1.410 56.204 54.840 -0.077 0.000 0.752 218 L CB -0.386 41.662 42.059 -0.018 0.000 0.906 218 L HN 0.221 nan 8.230 nan 0.000 0.436 219 D N 0.311 120.638 120.400 -0.122 0.000 2.123 219 D HA -0.261 4.131 4.640 -0.413 0.000 0.196 219 D C 2.216 178.348 176.300 -0.279 0.000 0.992 219 D CA 1.335 55.238 54.000 -0.161 0.000 0.833 219 D CB 0.135 40.863 40.800 -0.121 0.000 0.954 219 D HN 0.061 nan 8.370 nan 0.000 0.455 220 K N 0.220 120.422 120.400 -0.330 0.000 2.063 220 K HA -0.193 3.880 4.320 -0.413 0.000 0.208 220 K C 1.971 177.978 176.600 -0.990 0.000 1.048 220 K CA 1.419 57.377 56.287 -0.548 0.000 0.928 220 K CB 0.006 32.253 32.500 -0.421 0.000 0.713 220 K HN 0.227 nan 8.250 nan 0.000 0.442 221 E N 0.034 119.770 120.200 -0.774 0.000 2.051 221 E HA -0.173 3.930 4.350 -0.413 0.000 0.192 221 E C 2.024 178.189 176.600 -0.725 0.000 0.991 221 E CA 1.478 57.282 56.400 -0.994 0.000 0.799 221 E CB -0.027 29.270 29.700 -0.671 0.000 0.748 221 E HN 0.110 nan 8.360 nan 0.000 0.449 222 V N 1.401 121.102 119.914 -0.354 0.000 2.332 222 V HA -0.286 3.586 4.120 -0.413 0.000 0.248 222 V C 2.456 178.434 176.094 -0.194 0.000 1.055 222 V CA 2.072 64.287 62.300 -0.142 0.000 1.038 222 V CB -0.552 31.226 31.823 -0.075 0.000 0.651 222 V HN 0.219 nan 8.190 nan 0.000 0.450 223 R N -1.022 119.281 120.500 -0.328 0.000 2.152 223 R HA -0.161 3.931 4.340 -0.413 0.000 0.232 223 R C 2.269 178.488 176.300 -0.135 0.000 1.117 223 R CA 1.477 57.439 56.100 -0.231 0.000 0.981 223 R CB -0.369 29.759 30.300 -0.286 0.000 0.870 223 R HN 0.630 nan 8.270 nan 0.000 0.451 224 Y N -0.551 119.611 120.300 -0.231 0.000 2.315 224 Y HA -0.174 4.128 4.550 -0.413 0.000 0.288 224 Y C 2.173 178.068 175.900 -0.007 0.000 1.154 224 Y CA 0.450 58.428 58.100 -0.203 0.000 1.229 224 Y CB 0.026 38.139 38.460 -0.579 0.000 0.980 224 Y HN 0.237 nan 8.280 nan 0.000 0.540 225 A N -1.439 121.476 122.820 0.158 0.000 2.275 225 A HA -0.015 4.058 4.320 -0.413 0.000 0.212 225 A C -0.158 177.494 177.584 0.114 0.000 1.201 225 A CA -0.153 51.972 52.037 0.146 0.000 0.843 225 A CB -0.596 18.477 19.000 0.122 0.000 0.873 225 A HN 0.369 nan 8.150 nan 0.000 0.492 226 Y N 1.712 122.002 120.300 -0.016 0.000 2.404 226 Y HA 0.540 4.842 4.550 -0.413 0.000 0.344 226 Y C 0.335 176.247 175.900 0.019 0.000 0.995 226 Y CA -0.930 57.161 58.100 -0.016 0.000 1.201 226 Y CB 0.128 38.577 38.460 -0.019 0.000 1.151 226 Y HN 0.252 nan 8.280 nan 0.000 0.517 227 R N 2.959 123.310 120.500 -0.248 0.000 2.888 227 R HA 0.677 4.770 4.340 -0.413 0.000 0.264 227 R C -0.056 176.067 176.300 -0.295 0.000 1.045 227 R CA -0.778 55.189 56.100 -0.222 0.000 0.962 227 R CB 1.606 31.878 30.300 -0.048 0.000 1.210 227 R HN 0.806 nan 8.270 nan 0.000 0.479 228 G N -0.405 108.312 108.800 -0.139 0.000 2.849 228 G HA2 0.471 4.183 3.960 -0.413 0.000 0.174 228 G HA3 0.471 4.183 3.960 -0.413 0.000 0.174 228 G C -0.328 174.640 174.900 0.114 0.000 1.370 228 G CA -0.560 44.518 45.100 -0.036 0.000 1.040 228 G HN 0.543 nan 8.290 nan 0.000 0.582 229 G N -1.222 107.686 108.800 0.180 0.000 2.569 229 G HA2 0.393 4.106 3.960 -0.413 0.000 0.249 229 G HA3 0.393 4.106 3.960 -0.413 0.000 0.249 229 G C -1.032 174.018 174.900 0.251 0.000 1.216 229 G CA -0.427 44.810 45.100 0.228 0.000 0.845 229 G HN 0.350 nan 8.290 nan 0.000 0.568 230 F N 1.606 121.610 119.950 0.090 0.000 2.413 230 F HA 0.501 4.781 4.527 -0.412 0.000 0.359 230 F C 0.181 176.009 175.800 0.048 0.000 1.122 230 F CA -0.457 57.570 58.000 0.045 0.000 1.160 230 F CB 0.992 39.940 39.000 -0.087 0.000 1.146 230 F HN 0.255 nan 8.300 nan 0.000 0.514 231 T N 6.139 120.460 114.554 -0.388 0.000 2.840 231 T HA 0.345 4.448 4.350 -0.413 0.000 0.287 231 T C -1.932 172.577 174.700 -0.318 0.000 0.991 231 T CA -0.447 61.464 62.100 -0.314 0.000 0.964 231 T CB 0.718 69.571 68.868 -0.026 0.000 0.954 231 T HN 0.631 nan 8.240 nan 0.000 0.438 232 W N 4.850 125.759 121.300 -0.653 0.000 3.624 232 W HA 0.636 5.048 4.660 -0.413 0.000 0.312 232 W C -2.693 173.729 176.519 -0.162 0.000 1.203 232 W CA -1.043 56.055 57.345 -0.412 0.000 1.225 232 W CB 1.009 30.032 29.460 -0.728 0.000 1.321 232 W HN 0.532 nan 8.180 nan 0.000 0.506 233 L N 6.804 127.674 121.223 -0.587 0.000 2.287 233 L HA 0.473 4.565 4.340 -0.413 0.000 0.287 233 L C -0.176 175.981 176.870 -1.187 0.000 1.022 233 L CA -0.452 54.030 54.840 -0.597 0.000 0.814 233 L CB 1.010 42.988 42.059 -0.135 0.000 1.217 233 L HN 0.503 nan 8.230 nan 0.000 0.420 234 N N 3.163 121.110 118.700 -1.254 0.000 2.434 234 N HA -0.067 4.425 4.740 -0.413 0.000 0.268 234 N C 0.541 175.878 175.510 -0.289 0.000 1.256 234 N CA 0.283 52.827 53.050 -0.843 0.000 0.914 234 N CB 0.610 38.881 38.487 -0.361 0.000 1.088 234 N HN 0.611 nan 8.380 nan 0.000 0.478 235 D N 2.830 123.145 120.400 -0.141 0.000 2.190 235 D HA -0.212 4.181 4.640 -0.413 0.000 0.200 235 D C 1.590 177.833 176.300 -0.094 0.000 0.992 235 D CA 0.925 54.892 54.000 -0.055 0.000 0.854 235 D CB 0.074 40.893 40.800 0.032 0.000 0.936 235 D HN 0.640 nan 8.370 nan 0.000 0.462 236 R N -0.572 119.827 120.500 -0.167 0.000 2.139 236 R HA -0.147 3.945 4.340 -0.413 0.000 0.243 236 R C 1.401 177.370 176.300 -0.552 0.000 1.145 236 R CA 1.205 57.072 56.100 -0.389 0.000 0.976 236 R CB -0.211 29.740 30.300 -0.582 0.000 0.866 236 R HN 0.191 nan 8.270 nan 0.000 0.449 237 F N -0.144 119.745 119.950 -0.102 0.000 2.678 237 F HA 0.258 4.537 4.527 -0.413 0.000 0.305 237 F C 0.387 176.160 175.800 -0.046 0.000 1.090 237 F CA -0.551 57.401 58.000 -0.079 0.000 1.272 237 F CB 0.397 39.304 39.000 -0.155 0.000 1.060 237 F HN -0.200 nan 8.300 nan 0.000 0.576 238 K N 2.121 122.555 120.400 0.058 0.000 2.430 238 K HA -0.055 4.017 4.320 -0.413 0.000 0.280 238 K C 0.414 177.044 176.600 0.050 0.000 1.063 238 K CA 0.645 56.958 56.287 0.042 0.000 1.071 238 K CB -0.101 32.399 32.500 0.000 0.000 0.899 238 K HN 0.355 nan 8.250 nan 0.000 0.473 239 E N 1.008 121.247 120.200 0.066 0.000 3.286 239 E HA -0.214 3.889 4.350 -0.413 0.000 0.292 239 E C -0.743 175.904 176.600 0.079 0.000 0.928 239 E CA 0.774 57.200 56.400 0.043 0.000 0.982 239 E CB -0.474 29.227 29.700 0.002 0.000 1.500 239 E HN 0.514 nan 8.360 nan 0.000 0.441 240 K N 1.248 121.727 120.400 0.131 0.000 2.110 240 K HA 0.311 4.384 4.320 -0.413 0.000 0.263 240 K C 0.089 176.813 176.600 0.208 0.000 0.975 240 K CA -0.238 56.140 56.287 0.151 0.000 0.895 240 K CB 0.787 33.381 32.500 0.158 0.000 1.060 240 K HN 0.114 nan 8.250 nan 0.000 0.448 241 E N 2.346 122.663 120.200 0.194 0.000 2.324 241 E HA 0.153 4.255 4.350 -0.413 0.000 0.271 241 E C -0.067 176.682 176.600 0.247 0.000 1.028 241 E CA 0.106 56.647 56.400 0.235 0.000 0.890 241 E CB 0.509 30.324 29.700 0.191 0.000 1.004 241 E HN 0.317 nan 8.360 nan 0.000 0.431 242 I N 2.299 123.042 120.570 0.288 0.000 2.460 242 I HA 0.285 4.207 4.170 -0.413 0.000 0.298 242 I C 1.065 177.343 176.117 0.267 0.000 0.989 242 I CA -0.633 60.845 61.300 0.298 0.000 1.173 242 I CB 1.727 39.930 38.000 0.337 0.000 1.338 242 I HN 0.611 nan 8.210 nan 0.000 0.456 243 G N 4.351 113.285 108.800 0.223 0.000 2.873 243 G HA2 0.184 3.897 3.960 -0.413 0.000 0.170 243 G HA3 0.184 3.897 3.960 -0.413 0.000 0.170 243 G C -0.083 174.952 174.900 0.226 0.000 1.608 243 G CA -0.370 44.834 45.100 0.174 0.000 1.084 243 G HN 0.649 nan 8.290 nan 0.000 0.563 244 E N -0.375 119.883 120.200 0.097 0.000 2.383 244 E HA 0.463 4.566 4.350 -0.413 0.000 0.264 244 E C 0.216 176.648 176.600 -0.279 0.000 1.050 244 E CA 0.414 56.793 56.400 -0.034 0.000 0.896 244 E CB 1.060 30.755 29.700 -0.007 0.000 0.982 244 E HN 0.587 nan 8.360 nan 0.000 0.424 245 G N 1.080 109.318 108.800 -0.937 0.000 2.548 245 G HA2 0.559 4.272 3.960 -0.413 0.000 0.301 245 G HA3 0.559 4.272 3.960 -0.413 0.000 0.301 245 G C -1.271 172.885 174.900 -1.239 0.000 1.349 245 G CA -0.777 43.631 45.100 -1.153 0.000 0.792 245 G HN 0.466 nan 8.290 nan 0.000 0.481 246 M N -1.186 118.014 119.600 -0.667 0.000 2.578 246 M HA 0.813 5.045 4.480 -0.413 0.000 0.276 246 M C -1.883 174.309 176.300 -0.181 0.000 1.245 246 M CA -1.000 54.086 55.300 -0.357 0.000 0.871 246 M CB 2.166 34.547 32.600 -0.365 0.000 1.722 246 M HN 0.423 nan 8.290 nan 0.000 0.473 247 V N 1.999 121.794 119.914 -0.199 0.000 2.540 247 V HA 0.637 4.510 4.120 -0.413 0.000 0.302 247 V C -1.360 174.609 176.094 -0.209 0.000 1.035 247 V CA -0.327 61.872 62.300 -0.168 0.000 0.873 247 V CB 1.938 33.632 31.823 -0.216 0.000 0.992 247 V HN 0.752 nan 8.190 nan 0.000 0.428 248 F N 1.844 121.894 119.950 0.166 0.000 2.508 248 F HA 0.656 4.935 4.527 -0.413 0.000 0.325 248 F C -0.069 176.017 175.800 0.477 0.000 1.090 248 F CA -0.547 57.637 58.000 0.307 0.000 0.945 248 F CB 1.942 41.071 39.000 0.215 0.000 1.156 248 F HN 0.409 nan 8.300 nan 0.000 0.463 249 D N 1.126 121.896 120.400 0.618 0.000 2.757 249 D HA 0.423 4.816 4.640 -0.413 0.000 0.249 249 D C -0.993 175.408 176.300 0.169 0.000 1.168 249 D CA -0.253 53.980 54.000 0.388 0.000 0.870 249 D CB 2.320 43.258 40.800 0.229 0.000 1.411 249 D HN 0.107 nan 8.370 nan 0.000 0.525 250 V N 3.098 122.861 119.914 -0.250 0.000 2.673 250 V HA 0.031 3.903 4.120 -0.413 0.000 0.303 250 V C 0.515 176.501 176.094 -0.180 0.000 1.046 250 V CA -0.254 61.735 62.300 -0.519 0.000 1.126 250 V CB 0.269 31.608 31.823 -0.806 0.000 0.934 250 V HN 0.497 nan 8.190 nan 0.000 0.487 251 N N 3.388 122.023 118.700 -0.109 0.000 2.399 251 N HA 0.084 4.577 4.740 -0.413 0.000 0.259 251 N C 0.356 175.835 175.510 -0.052 0.000 1.160 251 N CA 0.204 53.235 53.050 -0.032 0.000 0.946 251 N CB 0.767 39.262 38.487 0.015 0.000 1.156 251 N HN 0.822 nan 8.380 nan 0.000 0.489 252 S N 0.916 116.599 115.700 -0.029 0.000 3.625 252 S HA -0.176 4.046 4.470 -0.413 0.000 0.426 252 S C 1.250 175.818 174.600 -0.054 0.000 0.884 252 S CA 0.012 58.209 58.200 -0.004 0.000 1.322 252 S CB -1.164 62.050 63.200 0.025 0.000 0.905 252 S HN 0.615 nan 8.310 nan 0.000 0.586 253 L N 1.521 122.660 121.223 -0.140 0.000 1.991 253 L HA -0.202 3.891 4.340 -0.413 0.000 0.221 253 L C 1.805 178.520 176.870 -0.258 0.000 1.079 253 L CA 2.309 56.975 54.840 -0.290 0.000 0.778 253 L CB -0.491 41.287 42.059 -0.469 0.000 0.893 253 L HN 0.692 nan 8.230 nan 0.000 0.437 254 Y N -0.803 119.465 120.300 -0.054 0.000 2.184 254 Y HA -0.071 4.231 4.550 -0.413 0.000 0.290 254 Y C -0.210 175.653 175.900 -0.063 0.000 1.129 254 Y CA 1.250 59.282 58.100 -0.114 0.000 1.144 254 Y CB -1.749 36.605 38.460 -0.177 0.000 0.995 254 Y HN 0.267 nan 8.280 nan 0.000 0.513 255 P HA -0.231 nan 4.420 nan 0.000 0.216 255 P C 1.299 178.661 177.300 0.102 0.000 1.150 255 P CA 2.254 65.429 63.100 0.125 0.000 0.843 255 P CB -0.125 31.660 31.700 0.142 0.000 0.787 256 A N -0.411 122.435 122.820 0.043 0.000 1.902 256 A HA -0.247 3.826 4.320 -0.413 0.000 0.217 256 A C 2.203 179.812 177.584 0.041 0.000 1.181 256 A CA 1.536 53.592 52.037 0.032 0.000 0.623 256 A CB -1.189 17.786 19.000 -0.042 0.000 0.818 256 A HN 0.112 nan 8.150 nan 0.000 0.443 257 Q N -0.433 119.367 119.800 0.000 0.000 2.084 257 Q HA -0.110 3.983 4.340 -0.413 0.000 0.202 257 Q C 2.121 178.121 176.000 -0.001 0.000 0.978 257 Q CA 1.721 57.514 55.803 -0.016 0.000 0.844 257 Q CB -0.643 28.124 28.738 0.048 0.000 0.898 257 Q HN 0.789 nan 8.270 nan 0.000 0.426 258 M N -0.951 118.651 119.600 0.003 0.000 2.213 258 M HA -0.182 4.051 4.480 -0.413 0.000 0.263 258 M C 1.935 178.359 176.300 0.207 0.000 1.062 258 M CA 1.423 56.699 55.300 -0.042 0.000 1.105 258 M CB -0.378 31.975 32.600 -0.412 0.000 1.385 258 M HN 0.127 nan 8.290 nan 0.000 0.417 259 Y N -0.375 119.976 120.300 0.084 0.000 2.314 259 Y HA -0.125 4.177 4.550 -0.413 0.000 0.293 259 Y C 2.070 178.015 175.900 0.075 0.000 1.129 259 Y CA 1.372 59.550 58.100 0.129 0.000 1.201 259 Y CB 0.415 38.939 38.460 0.106 0.000 0.999 259 Y HN 0.098 nan 8.280 nan 0.000 0.541 260 S N -1.218 114.541 115.700 0.098 0.000 2.593 260 S HA 0.236 4.458 4.470 -0.413 0.000 0.235 260 S C 0.165 174.672 174.600 -0.155 0.000 1.059 260 S CA -0.430 57.764 58.200 -0.010 0.000 0.953 260 S CB 0.420 63.640 63.200 0.033 0.000 0.897 260 S HN 0.036 nan 8.310 nan 0.000 0.507 261 R N 1.392 121.743 120.500 -0.250 0.000 2.500 261 R HA 0.343 4.435 4.340 -0.413 0.000 0.275 261 R C -0.452 175.680 176.300 -0.279 0.000 1.051 261 R CA -0.757 55.015 56.100 -0.547 0.000 1.088 261 R CB 0.246 29.877 30.300 -1.115 0.000 1.063 261 R HN 0.154 nan 8.270 nan 0.000 0.511 262 L N 2.795 123.874 121.223 -0.240 0.000 2.477 262 L HA 0.180 4.272 4.340 -0.413 0.000 0.272 262 L C -0.719 176.259 176.870 0.181 0.000 1.157 262 L CA 0.760 55.624 54.840 0.040 0.000 0.889 262 L CB -0.045 42.098 42.059 0.141 0.000 1.158 262 L HN 0.372 nan 8.230 nan 0.000 0.473 263 L N 7.149 128.446 121.223 0.123 0.000 2.354 263 L HA 0.660 4.752 4.340 -0.413 0.000 0.264 263 L C -2.303 174.602 176.870 0.058 0.000 1.008 263 L CA -1.897 53.015 54.840 0.120 0.000 0.819 263 L CB 2.371 44.557 42.059 0.211 0.000 1.339 263 L HN 0.483 nan 8.230 nan 0.000 0.420 264 P HA 0.269 nan 4.420 nan 0.000 0.281 264 P C -1.830 175.648 177.300 0.297 0.000 1.249 264 P CA -0.111 62.973 63.100 -0.027 0.000 0.810 264 P CB 1.099 32.553 31.700 -0.411 0.000 1.008 265 Y N -1.420 118.955 120.300 0.125 0.000 2.705 265 Y HA 0.666 4.968 4.550 -0.413 0.000 0.332 265 Y C 0.120 176.067 175.900 0.078 0.000 1.221 265 Y CA -0.535 57.538 58.100 -0.045 0.000 1.059 265 Y CB 0.523 38.789 38.460 -0.323 0.000 1.298 265 Y HN 0.911 nan 8.280 nan 0.000 0.459 266 G N 1.179 109.962 108.800 -0.029 0.000 2.741 266 G HA2 -0.111 3.602 3.960 -0.413 0.000 0.222 266 G HA3 -0.111 3.602 3.960 -0.413 0.000 0.222 266 G C -1.075 173.969 174.900 0.240 0.000 1.364 266 G CA -0.076 45.038 45.100 0.024 0.000 0.866 266 G HN 1.044 nan 8.290 nan 0.000 0.555 267 E N 1.607 121.910 120.200 0.172 0.000 2.290 267 E HA 0.520 4.622 4.350 -0.413 0.000 0.277 267 E C -1.260 175.453 176.600 0.188 0.000 1.035 267 E CA -1.177 55.343 56.400 0.199 0.000 0.873 267 E CB 0.704 30.484 29.700 0.134 0.000 1.029 267 E HN 0.450 nan 8.360 nan 0.000 0.419 268 P HA 0.168 nan 4.420 nan 0.000 0.274 268 P C -0.497 176.753 177.300 -0.084 0.000 1.246 268 P CA -0.071 62.962 63.100 -0.111 0.000 0.795 268 P CB 0.761 32.238 31.700 -0.373 0.000 1.006 269 I N 0.685 121.151 120.570 -0.173 0.000 2.378 269 I HA 0.214 4.136 4.170 -0.413 0.000 0.291 269 I C 0.199 176.268 176.117 -0.080 0.000 0.992 269 I CA -1.190 60.011 61.300 -0.165 0.000 1.154 269 I CB 1.928 39.715 38.000 -0.355 0.000 1.315 269 I HN -0.005 nan 8.210 nan 0.000 0.448 270 V N 6.883 126.763 119.914 -0.055 0.000 2.649 270 V HA 0.320 4.192 4.120 -0.413 0.000 0.292 270 V C -0.274 175.840 176.094 0.033 0.000 1.055 270 V CA -0.137 62.123 62.300 -0.066 0.000 1.023 270 V CB 0.913 32.707 31.823 -0.048 0.000 0.992 270 V HN 0.560 nan 8.190 nan 0.000 0.480 271 F N 1.322 121.284 119.950 0.019 0.000 2.599 271 F HA 0.813 5.093 4.527 -0.413 0.000 0.311 271 F C -0.418 175.406 175.800 0.040 0.000 1.076 271 F CA -1.187 56.819 58.000 0.009 0.000 0.937 271 F CB 1.292 40.291 39.000 -0.003 0.000 1.282 271 F HN 0.277 nan 8.300 nan 0.000 0.460 272 E N 1.111 121.443 120.200 0.220 0.000 2.248 272 E HA 0.578 4.681 4.350 -0.413 0.000 0.272 272 E C 0.592 177.345 176.600 0.254 0.000 1.008 272 E CA 0.371 56.860 56.400 0.149 0.000 0.856 272 E CB 1.299 31.050 29.700 0.085 0.000 1.120 272 E HN 1.118 nan 8.360 nan 0.000 0.397 273 G N 2.357 111.269 108.800 0.188 0.000 2.539 273 G HA2 -0.305 3.408 3.960 -0.413 0.000 0.256 273 G HA3 -0.305 3.408 3.960 -0.413 0.000 0.256 273 G C -0.214 174.865 174.900 0.298 0.000 1.233 273 G CA 0.167 45.382 45.100 0.191 0.000 0.936 273 G HN 0.509 nan 8.290 nan 0.000 0.571 274 K N -0.066 120.399 120.400 0.108 0.000 2.234 274 K HA 0.455 4.527 4.320 -0.413 0.000 0.282 274 K C 0.221 176.702 176.600 -0.198 0.000 1.039 274 K CA -0.670 55.559 56.287 -0.097 0.000 0.928 274 K CB 0.516 32.692 32.500 -0.540 0.000 1.039 274 K HN 0.648 nan 8.250 nan 0.000 0.470 275 Y N 3.663 123.681 120.300 -0.471 0.000 2.810 275 Y HA 0.003 4.306 4.550 -0.412 0.000 0.332 275 Y C -0.809 174.726 175.900 -0.609 0.000 1.243 275 Y CA 0.232 57.702 58.100 -1.049 0.000 1.537 275 Y CB 0.494 38.217 38.460 -1.229 0.000 1.265 275 Y HN 0.205 nan 8.280 nan 0.000 0.572 276 V N 8.359 127.590 119.914 -1.139 0.000 2.398 276 V HA 0.012 3.884 4.120 -0.413 0.000 0.286 276 V C -0.176 175.225 176.094 -1.155 0.000 1.026 276 V CA -1.319 60.487 62.300 -0.822 0.000 0.868 276 V CB 1.047 32.575 31.823 -0.491 0.000 0.982 276 V HN 0.954 nan 8.190 nan 0.000 0.443 277 W N 5.613 126.425 121.300 -0.812 0.000 2.435 277 W HA -0.004 4.408 4.660 -0.413 0.000 0.337 277 W C -0.638 175.679 176.519 -0.337 0.000 1.300 277 W CA 0.506 57.573 57.345 -0.463 0.000 1.298 277 W CB 0.501 29.872 29.460 -0.148 0.000 1.217 277 W HN 0.650 nan 8.180 nan 0.000 0.565 278 D N 5.262 125.139 120.400 -0.871 0.000 2.476 278 D HA 0.019 4.411 4.640 -0.413 0.000 0.251 278 D C 1.137 176.771 176.300 -1.110 0.000 1.291 278 D CA -0.279 53.253 54.000 -0.779 0.000 0.939 278 D CB 1.043 41.650 40.800 -0.322 0.000 1.221 278 D HN 0.638 nan 8.370 nan 0.000 0.567 279 E N 2.117 121.608 120.200 -1.182 0.000 2.209 279 E HA -0.208 3.895 4.350 -0.413 0.000 0.196 279 E C 0.205 176.598 176.600 -0.344 0.000 0.993 279 E CA 1.108 57.043 56.400 -0.775 0.000 0.819 279 E CB 0.173 29.734 29.700 -0.231 0.000 0.745 279 E HN 0.238 nan 8.360 nan 0.000 0.477 280 D N -0.415 119.844 120.400 -0.235 0.000 2.289 280 D HA -0.038 4.355 4.640 -0.413 0.000 0.207 280 D C -0.238 175.899 176.300 -0.272 0.000 0.966 280 D CA 0.767 54.670 54.000 -0.162 0.000 0.868 280 D CB 0.168 40.931 40.800 -0.061 0.000 0.943 280 D HN 0.302 nan 8.370 nan 0.000 0.514 281 Y N 0.051 120.252 120.300 -0.165 0.000 2.562 281 Y HA 0.241 4.543 4.550 -0.413 0.000 0.363 281 Y C -1.756 174.154 175.900 0.016 0.000 0.991 281 Y CA -1.837 56.229 58.100 -0.057 0.000 1.121 281 Y CB 1.527 39.974 38.460 -0.022 0.000 1.159 281 Y HN -0.077 nan 8.280 nan 0.000 0.651 282 P HA 0.008 nan 4.420 nan 0.000 0.245 282 P C -0.061 177.434 177.300 0.324 0.000 1.206 282 P CA 0.863 64.067 63.100 0.173 0.000 0.781 282 P CB 1.025 32.829 31.700 0.174 0.000 0.994 283 L N 1.079 122.433 121.223 0.219 0.000 2.334 283 L HA 0.506 4.598 4.340 -0.413 0.000 0.273 283 L C 0.609 177.684 176.870 0.342 0.000 1.013 283 L CA -0.918 54.023 54.840 0.170 0.000 0.816 283 L CB 1.427 43.356 42.059 -0.217 0.000 1.278 283 L HN 0.128 nan 8.230 nan 0.000 0.431 284 H N 1.218 120.441 119.070 0.255 0.000 3.017 284 H HA 0.554 4.862 4.556 -0.412 0.000 0.346 284 H C -1.752 173.868 175.328 0.486 0.000 1.286 284 H CA -0.939 55.304 56.048 0.325 0.000 1.120 284 H CB 1.878 31.511 29.762 -0.215 0.000 1.860 284 H HN 0.447 nan 8.280 nan 0.000 0.542 285 I N 1.817 122.721 120.570 0.557 0.000 2.406 285 I HA 0.148 4.070 4.170 -0.413 0.000 0.290 285 I C -0.578 175.812 176.117 0.454 0.000 0.999 285 I CA -0.625 60.908 61.300 0.389 0.000 1.124 285 I CB 2.024 40.318 38.000 0.489 0.000 1.289 285 I HN 0.437 nan 8.210 nan 0.000 0.441 286 Q N 5.779 125.782 119.800 0.337 0.000 2.322 286 Q HA 0.268 4.361 4.340 -0.413 0.000 0.265 286 Q C -0.914 175.113 176.000 0.045 0.000 0.985 286 Q CA -0.432 55.574 55.803 0.339 0.000 0.849 286 Q CB 1.024 30.037 28.738 0.458 0.000 1.274 286 Q HN 0.586 nan 8.270 nan 0.000 0.449 287 H N 4.806 123.607 119.070 -0.448 0.000 2.742 287 H HA 0.478 4.787 4.556 -0.413 0.000 0.302 287 H C -1.058 174.005 175.328 -0.442 0.000 1.069 287 H CA -0.459 55.010 56.048 -0.965 0.000 1.446 287 H CB 0.626 29.332 29.762 -1.759 0.000 1.462 287 H HN 0.725 nan 8.280 nan 0.000 0.499 288 I N 5.225 125.632 120.570 -0.271 0.000 2.686 288 I HA 0.390 4.312 4.170 -0.413 0.000 0.295 288 I C -1.242 174.710 176.117 -0.275 0.000 1.114 288 I CA -0.892 60.221 61.300 -0.312 0.000 1.038 288 I CB 1.762 39.606 38.000 -0.260 0.000 1.238 288 I HN 0.639 nan 8.210 nan 0.000 0.420 289 R N 6.054 126.375 120.500 -0.298 0.000 2.562 289 R HA 0.774 4.867 4.340 -0.413 0.000 0.298 289 R C -1.249 174.958 176.300 -0.155 0.000 0.961 289 R CA -0.496 55.495 56.100 -0.182 0.000 0.881 289 R CB 1.730 31.926 30.300 -0.174 0.000 1.159 289 R HN 0.848 nan 8.270 nan 0.000 0.450 290 C N -0.791 118.466 119.300 -0.072 0.000 3.275 290 C HA 0.521 4.733 4.460 -0.413 0.000 0.340 290 C C -1.079 173.928 174.990 0.028 0.000 1.366 290 C CA -1.070 57.927 59.018 -0.036 0.000 1.227 290 C CB 1.483 29.186 27.740 -0.062 0.000 1.512 290 C HN 0.831 nan 8.230 nan 0.000 0.461 291 E N 0.132 120.362 120.200 0.049 0.000 2.235 291 E HA 0.847 4.949 4.350 -0.413 0.000 0.265 291 E C -1.181 175.468 176.600 0.082 0.000 0.940 291 E CA -0.332 56.079 56.400 0.019 0.000 0.819 291 E CB 2.124 31.874 29.700 0.083 0.000 1.206 291 E HN 0.674 nan 8.360 nan 0.000 0.409 292 F N -0.977 118.987 119.950 0.023 0.000 2.645 292 F HA 0.714 4.993 4.527 -0.413 0.000 0.310 292 F C -1.073 174.795 175.800 0.113 0.000 1.102 292 F CA -1.113 56.836 58.000 -0.086 0.000 0.952 292 F CB 1.585 40.435 39.000 -0.250 0.000 1.326 292 F HN 0.223 nan 8.300 nan 0.000 0.456 293 E N 1.822 122.258 120.200 0.394 0.000 2.278 293 E HA 0.487 4.590 4.350 -0.413 0.000 0.272 293 E C -1.726 175.111 176.600 0.395 0.000 0.890 293 E CA -0.767 55.879 56.400 0.411 0.000 0.770 293 E CB 2.022 31.928 29.700 0.344 0.000 1.212 293 E HN 0.846 nan 8.360 nan 0.000 0.415 294 L N 3.398 124.821 121.223 0.333 0.000 2.490 294 L HA 0.180 4.273 4.340 -0.413 0.000 0.274 294 L C -0.367 176.468 176.870 -0.059 0.000 1.201 294 L CA 0.591 55.364 54.840 -0.113 0.000 0.869 294 L CB 0.238 42.239 42.059 -0.098 0.000 1.123 294 L HN 0.466 nan 8.230 nan 0.000 0.484 295 K N 4.255 124.558 120.400 -0.161 0.000 2.326 295 K HA 0.128 4.200 4.320 -0.413 0.000 0.275 295 K C -0.185 176.425 176.600 0.017 0.000 1.018 295 K CA -0.582 55.674 56.287 -0.053 0.000 0.962 295 K CB 0.392 32.824 32.500 -0.114 0.000 0.953 295 K HN 0.533 nan 8.250 nan 0.000 0.475 296 E N 0.623 120.841 120.200 0.030 0.000 2.414 296 E HA -0.013 4.089 4.350 -0.413 0.000 0.263 296 E C 1.024 177.579 176.600 -0.076 0.000 1.000 296 E CA 0.737 57.144 56.400 0.011 0.000 0.914 296 E CB 0.813 30.525 29.700 0.021 0.000 0.948 296 E HN 0.906 nan 8.360 nan 0.000 0.444 297 G N 2.454 111.136 108.800 -0.196 0.000 2.176 297 G HA2 -0.288 3.424 3.960 -0.413 0.000 0.253 297 G HA3 -0.288 3.424 3.960 -0.413 0.000 0.253 297 G C -0.294 173.837 174.900 -1.281 0.000 0.979 297 G CA 0.077 44.778 45.100 -0.665 0.000 0.641 297 G HN 0.445 nan 8.290 nan 0.000 0.530 298 Y N -0.264 119.626 120.300 -0.684 0.000 2.446 298 Y HA 0.665 4.967 4.550 -0.413 0.000 0.345 298 Y C 1.009 176.738 175.900 -0.286 0.000 0.984 298 Y CA -1.132 56.592 58.100 -0.625 0.000 1.058 298 Y CB 1.308 39.398 38.460 -0.617 0.000 1.220 298 Y HN 0.108 nan 8.280 nan 0.000 0.455 299 I N 6.260 126.827 120.570 -0.005 0.000 2.529 299 I HA 0.133 4.055 4.170 -0.413 0.000 0.284 299 I C -2.067 173.949 176.117 -0.168 0.000 1.082 299 I CA -1.801 59.389 61.300 -0.183 0.000 1.406 299 I CB 0.755 38.513 38.000 -0.404 0.000 1.405 299 I HN 0.292 nan 8.210 nan 0.000 0.548 300 P HA 0.070 nan 4.420 nan 0.000 0.275 300 P C 0.118 177.365 177.300 -0.089 0.000 1.227 300 P CA -0.116 62.928 63.100 -0.094 0.000 0.781 300 P CB 1.091 32.890 31.700 0.165 0.000 0.906 301 T N -1.174 113.456 114.554 0.126 0.000 3.058 301 T HA 0.290 4.392 4.350 -0.413 0.000 0.278 301 T C 0.581 175.458 174.700 0.294 0.000 0.974 301 T CA -0.058 62.064 62.100 0.036 0.000 0.893 301 T CB -0.240 68.451 68.868 -0.294 0.000 1.138 301 T HN 0.215 nan 8.240 nan 0.000 0.529 302 I N 2.226 122.959 120.570 0.271 0.000 2.315 302 I HA 0.441 4.363 4.170 -0.413 0.000 0.291 302 I C -0.311 175.858 176.117 0.087 0.000 1.006 302 I CA -0.670 60.615 61.300 -0.025 0.000 1.265 302 I CB 1.659 39.266 38.000 -0.655 0.000 1.387 302 I HN 0.196 nan 8.210 nan 0.000 0.475 303 Q N 7.028 126.806 119.800 -0.036 0.000 2.325 303 Q HA 0.638 4.731 4.340 -0.413 0.000 0.270 303 Q C -1.307 174.642 176.000 -0.086 0.000 1.020 303 Q CA -0.507 55.158 55.803 -0.230 0.000 0.785 303 Q CB 2.043 30.440 28.738 -0.568 0.000 1.259 303 Q HN 0.619 nan 8.270 nan 0.000 0.452 313 N N 1.254 119.945 118.700 -0.014 0.000 2.457 313 N HA 0.156 4.648 4.740 -0.413 0.000 0.180 313 N C 0.350 175.816 175.510 -0.073 0.000 1.050 313 N CA 0.438 53.468 53.050 -0.032 0.000 0.906 313 N CB 0.369 38.868 38.487 0.020 0.000 0.968 313 N HN 0.438 nan 8.380 nan 0.000 0.445 314 E N 0.297 120.487 120.200 -0.017 0.000 2.349 314 E HA 0.092 4.195 4.350 -0.413 0.000 0.265 314 E C -0.875 175.719 176.600 -0.010 0.000 1.064 314 E CA -0.281 56.162 56.400 0.071 0.000 0.886 314 E CB 0.741 30.523 29.700 0.138 0.000 1.036 314 E HN 0.173 nan 8.360 nan 0.000 0.413 315 Y N 1.033 121.475 120.300 0.237 0.000 2.319 315 Y HA 0.167 4.469 4.550 -0.413 0.000 0.328 315 Y C 0.320 176.387 175.900 0.277 0.000 1.133 315 Y CA -0.276 57.968 58.100 0.240 0.000 1.265 315 Y CB 0.565 39.166 38.460 0.236 0.000 1.218 315 Y HN 0.220 nan 8.280 nan 0.000 0.508 316 L N 3.742 125.205 121.223 0.400 0.000 2.312 316 L HA 0.326 4.419 4.340 -0.413 0.000 0.281 316 L C 1.280 178.478 176.870 0.546 0.000 1.070 316 L CA -0.503 54.592 54.840 0.424 0.000 0.805 316 L CB 1.413 43.754 42.059 0.471 0.000 1.174 316 L HN 0.698 nan 8.230 nan 0.000 0.434 317 K N 0.816 121.477 120.400 0.436 0.000 2.186 317 K HA 0.031 4.103 4.320 -0.413 0.000 0.202 317 K C 0.491 177.378 176.600 0.479 0.000 1.052 317 K CA 0.458 56.988 56.287 0.405 0.000 0.965 317 K CB 0.426 33.085 32.500 0.266 0.000 0.746 317 K HN 0.548 nan 8.250 nan 0.000 0.457 318 S N -1.294 114.625 115.700 0.365 0.000 2.541 318 S HA 0.151 4.373 4.470 -0.413 0.000 0.271 318 S C 0.310 174.720 174.600 -0.317 0.000 1.133 318 S CA -0.579 57.666 58.200 0.076 0.000 0.876 318 S CB 1.763 64.995 63.200 0.053 0.000 1.105 318 S HN 0.258 nan 8.310 nan 0.000 0.470 319 S N 2.055 117.162 115.700 -0.989 0.000 2.489 319 S HA 0.211 4.433 4.470 -0.413 0.000 0.228 319 S C 1.492 175.898 174.600 -0.324 0.000 0.995 319 S CA 0.627 58.295 58.200 -0.887 0.000 0.934 319 S CB -0.716 61.830 63.200 -1.090 0.000 0.771 319 S HN 2.184 nan 8.310 nan 0.000 0.522 320 G N 1.195 109.870 108.800 -0.208 0.000 2.305 320 G HA2 0.065 3.777 3.960 -0.413 0.000 0.287 320 G HA3 0.065 3.777 3.960 -0.413 0.000 0.287 320 G C 1.079 175.926 174.900 -0.088 0.000 1.036 320 G CA 0.472 45.513 45.100 -0.098 0.000 0.887 320 G HN 1.754 nan 8.290 nan 0.000 0.505 321 G N -1.161 107.576 108.800 -0.105 0.000 2.245 321 G HA2 -0.304 3.409 3.960 -0.413 0.000 0.264 321 G HA3 -0.304 3.409 3.960 -0.413 0.000 0.264 321 G C 0.285 175.143 174.900 -0.069 0.000 0.985 321 G CA 1.271 46.325 45.100 -0.077 0.000 0.625 321 G HN 1.372 nan 8.290 nan 0.000 0.536 322 E N 0.490 120.643 120.200 -0.079 0.000 2.259 322 E HA 0.516 4.619 4.350 -0.413 0.000 0.281 322 E C 0.782 177.341 176.600 -0.070 0.000 1.037 322 E CA -0.755 55.611 56.400 -0.058 0.000 0.854 322 E CB 0.282 29.956 29.700 -0.043 0.000 1.051 322 E HN 0.358 nan 8.360 nan 0.000 0.409 323 I N 3.573 124.118 120.570 -0.043 0.000 2.556 323 I HA 0.069 3.992 4.170 -0.413 0.000 0.284 323 I C 0.377 176.490 176.117 -0.006 0.000 1.114 323 I CA -0.147 61.133 61.300 -0.033 0.000 1.418 323 I CB 0.910 38.895 38.000 -0.026 0.000 1.394 323 I HN 0.538 nan 8.210 nan 0.000 0.552 324 A N 6.188 129.021 122.820 0.023 0.000 2.362 324 A HA 0.182 4.255 4.320 -0.413 0.000 0.276 324 A C -0.247 177.364 177.584 0.045 0.000 1.153 324 A CA -0.374 51.716 52.037 0.088 0.000 0.813 324 A CB 0.186 19.334 19.000 0.247 0.000 1.081 324 A HN 0.727 nan 8.150 nan 0.000 0.507 325 D N 3.441 123.872 120.400 0.051 0.000 2.441 325 D HA 0.534 4.926 4.640 -0.413 0.000 0.231 325 D C -1.120 175.234 176.300 0.091 0.000 1.073 325 D CA 0.031 54.072 54.000 0.067 0.000 0.850 325 D CB 0.587 41.442 40.800 0.093 0.000 1.062 325 D HN 0.459 nan 8.370 nan 0.000 0.524 326 L N 2.932 124.200 121.223 0.076 0.000 2.381 326 L HA 0.526 4.618 4.340 -0.413 0.000 0.268 326 L C -0.998 175.908 176.870 0.060 0.000 0.997 326 L CA -1.035 53.856 54.840 0.087 0.000 0.818 326 L CB 2.256 44.325 42.059 0.016 0.000 1.310 326 L HN 0.260 nan 8.230 nan 0.000 0.416 327 W N 4.137 125.455 121.300 0.031 0.000 2.361 327 W HA 0.686 5.099 4.660 -0.412 0.000 0.314 327 W C -0.889 175.648 176.519 0.029 0.000 1.041 327 W CA -0.178 57.204 57.345 0.062 0.000 1.241 327 W CB 1.184 30.691 29.460 0.078 0.000 1.279 327 W HN 0.121 nan 8.180 nan 0.000 0.436 328 L N 3.859 125.184 121.223 0.171 0.000 2.385 328 L HA 0.454 4.547 4.340 -0.413 0.000 0.273 328 L C 0.706 177.541 176.870 -0.059 0.000 0.990 328 L CA -1.102 53.752 54.840 0.023 0.000 0.821 328 L CB 1.824 43.864 42.059 -0.032 0.000 1.279 328 L HN 0.444 nan 8.230 nan 0.000 0.412 329 S N 1.022 116.588 115.700 -0.223 0.000 2.569 329 S HA -0.031 4.192 4.470 -0.413 0.000 0.274 329 S C 1.174 175.555 174.600 -0.365 0.000 1.353 329 S CA -0.103 57.829 58.200 -0.447 0.000 1.023 329 S CB 0.474 63.075 63.200 -0.998 0.000 0.876 329 S HN 0.836 nan 8.310 nan 0.000 0.540 330 N N 1.443 119.920 118.700 -0.371 0.000 2.289 330 N HA -0.139 4.353 4.740 -0.413 0.000 0.184 330 N C 1.479 176.841 175.510 -0.247 0.000 1.016 330 N CA 1.347 54.180 53.050 -0.362 0.000 0.872 330 N CB -0.887 37.406 38.487 -0.324 0.000 0.973 330 N HN 0.444 nan 8.380 nan 0.000 0.433 331 V N 2.261 121.959 119.914 -0.360 0.000 2.261 331 V HA -0.200 3.672 4.120 -0.413 0.000 0.246 331 V C 2.091 178.014 176.094 -0.284 0.000 1.047 331 V CA 1.970 63.986 62.300 -0.475 0.000 1.015 331 V CB -0.546 30.771 31.823 -0.843 0.000 0.642 331 V HN 0.247 nan 8.190 nan 0.000 0.446 332 D N -0.182 120.047 120.400 -0.285 0.000 2.144 332 D HA -0.136 4.257 4.640 -0.413 0.000 0.200 332 D C 2.029 178.241 176.300 -0.147 0.000 0.978 332 D CA 1.161 55.043 54.000 -0.196 0.000 0.833 332 D CB -0.057 40.632 40.800 -0.185 0.000 0.961 332 D HN 0.343 nan 8.370 nan 0.000 0.470 333 L N 1.555 122.698 121.223 -0.133 0.000 2.056 333 L HA -0.129 3.964 4.340 -0.413 0.000 0.207 333 L C 1.977 178.826 176.870 -0.035 0.000 1.078 333 L CA 1.694 56.494 54.840 -0.067 0.000 0.749 333 L CB -0.341 41.706 42.059 -0.020 0.000 0.901 333 L HN -0.192 nan 8.230 nan 0.000 0.433 334 E N -0.214 119.964 120.200 -0.037 0.000 2.106 334 E HA -0.174 3.928 4.350 -0.413 0.000 0.192 334 E C 2.342 178.947 176.600 0.007 0.000 0.984 334 E CA 1.266 57.668 56.400 0.004 0.000 0.806 334 E CB -0.399 29.309 29.700 0.014 0.000 0.750 334 E HN 0.523 nan 8.360 nan 0.000 0.458 335 L N 0.356 121.562 121.223 -0.028 0.000 2.012 335 L HA -0.165 3.927 4.340 -0.413 0.000 0.210 335 L C 2.724 179.545 176.870 -0.081 0.000 1.073 335 L CA 1.217 56.008 54.840 -0.083 0.000 0.748 335 L CB -0.338 41.594 42.059 -0.212 0.000 0.891 335 L HN 0.171 nan 8.230 nan 0.000 0.431 336 M N -0.223 119.332 119.600 -0.074 0.000 2.086 336 M HA -0.248 3.985 4.480 -0.413 0.000 0.261 336 M C 2.243 178.572 176.300 0.049 0.000 1.067 336 M CA 1.829 57.121 55.300 -0.013 0.000 1.116 336 M CB -0.025 32.479 32.600 -0.161 0.000 1.348 336 M HN 0.062 nan 8.290 nan 0.000 0.407 337 K N -0.215 120.184 120.400 -0.002 0.000 2.147 337 K HA -0.214 3.859 4.320 -0.413 0.000 0.205 337 K C 1.899 178.473 176.600 -0.044 0.000 1.049 337 K CA 1.678 57.962 56.287 -0.005 0.000 0.936 337 K CB -0.197 32.314 32.500 0.018 0.000 0.722 337 K HN 0.525 nan 8.250 nan 0.000 0.446 338 E N 0.348 120.518 120.200 -0.049 0.000 2.076 338 E HA -0.145 3.958 4.350 -0.413 0.000 0.190 338 E C 1.624 177.890 176.600 -0.556 0.000 0.979 338 E CA 0.836 57.128 56.400 -0.180 0.000 0.807 338 E CB 0.164 29.838 29.700 -0.043 0.000 0.761 338 E HN 0.457 nan 8.360 nan 0.000 0.454 339 H N -1.888 116.848 119.070 -0.556 0.000 2.544 339 H HA 0.048 4.357 4.556 -0.413 0.000 0.269 339 H C -0.180 174.714 175.328 -0.724 0.000 0.970 339 H CA 0.359 55.904 56.048 -0.839 0.000 1.219 339 H CB 0.513 29.968 29.762 -0.511 0.000 1.421 339 H HN 0.100 nan 8.280 nan 0.000 0.555 340 Y N 0.457 120.616 120.300 -0.234 0.000 2.536 340 Y HA 0.174 4.476 4.550 -0.413 0.000 0.347 340 Y C -0.150 175.645 175.900 -0.174 0.000 1.000 340 Y CA -1.283 56.726 58.100 -0.151 0.000 1.051 340 Y CB 1.389 39.777 38.460 -0.120 0.000 1.259 340 Y HN -0.069 nan 8.280 nan 0.000 0.468 341 D N 3.053 123.453 120.400 -0.000 0.000 2.312 341 D HA 0.316 4.709 4.640 -0.413 0.000 0.252 341 D C -0.644 175.434 176.300 -0.371 0.000 1.150 341 D CA 0.149 54.044 54.000 -0.175 0.000 0.870 341 D CB 1.103 41.792 40.800 -0.185 0.000 1.153 341 D HN 0.357 nan 8.370 nan 0.000 0.457 342 L N 2.602 123.609 121.223 -0.359 0.000 2.325 342 L HA 0.415 4.507 4.340 -0.413 0.000 0.278 342 L C -0.763 175.856 176.870 -0.418 0.000 1.023 342 L CA -0.941 53.692 54.840 -0.345 0.000 0.811 342 L CB 0.761 42.736 42.059 -0.140 0.000 1.249 342 L HN 0.259 nan 8.230 nan 0.000 0.431 343 Y N 0.950 121.268 120.300 0.031 0.000 2.499 343 Y HA 0.353 4.656 4.550 -0.413 0.000 0.347 343 Y C 0.410 176.297 175.900 -0.023 0.000 0.987 343 Y CA -1.660 56.442 58.100 0.003 0.000 1.044 343 Y CB 1.181 39.639 38.460 -0.003 0.000 1.245 343 Y HN 0.569 nan 8.280 nan 0.000 0.461 344 N N -0.449 118.337 118.700 0.142 0.000 2.725 344 N HA -0.150 4.342 4.740 -0.413 0.000 0.251 344 N C -1.163 174.338 175.510 -0.014 0.000 1.031 344 N CA 0.414 53.495 53.050 0.051 0.000 0.720 344 N CB -1.258 37.254 38.487 0.043 0.000 0.930 344 N HN 0.330 nan 8.380 nan 0.000 0.543 345 V N 0.564 120.452 119.914 -0.044 0.000 2.508 345 V HA 0.106 3.978 4.120 -0.413 0.000 0.281 345 V C 0.852 176.836 176.094 -0.183 0.000 1.041 345 V CA 0.132 62.332 62.300 -0.168 0.000 1.016 345 V CB 1.259 32.950 31.823 -0.219 0.000 0.984 345 V HN 0.130 nan 8.190 nan 0.000 0.478 346 E N 4.129 124.174 120.200 -0.259 0.000 2.185 346 E HA 0.360 4.462 4.350 -0.413 0.000 0.261 346 E C -1.605 174.817 176.600 -0.298 0.000 0.879 346 E CA -0.585 55.700 56.400 -0.192 0.000 0.756 346 E CB 1.671 31.286 29.700 -0.141 0.000 1.152 346 E HN 0.635 nan 8.360 nan 0.000 0.416 347 Y N 3.373 123.634 120.300 -0.066 0.000 2.452 347 Y HA 0.075 4.377 4.550 -0.413 0.000 0.348 347 Y C 1.198 177.042 175.900 -0.094 0.000 0.985 347 Y CA -0.406 57.658 58.100 -0.059 0.000 1.214 347 Y CB 0.493 38.965 38.460 0.020 0.000 1.136 347 Y HN 0.556 nan 8.280 nan 0.000 0.523 348 I N 0.882 121.392 120.570 -0.101 0.000 2.499 348 I HA 0.021 3.944 4.170 -0.413 0.000 0.243 348 I C 0.968 177.046 176.117 -0.065 0.000 1.085 348 I CA 0.835 62.018 61.300 -0.194 0.000 1.422 348 I CB -0.698 36.947 38.000 -0.593 0.000 1.165 348 I HN 0.575 nan 8.210 nan 0.000 0.440 349 S N -1.112 114.533 115.700 -0.092 0.000 2.656 349 S HA 0.731 4.953 4.470 -0.413 0.000 0.265 349 S C -0.555 173.847 174.600 -0.329 0.000 1.132 349 S CA -0.021 58.103 58.200 -0.126 0.000 0.819 349 S CB 1.604 64.765 63.200 -0.064 0.000 1.119 349 S HN 0.577 nan 8.310 nan 0.000 0.476 350 G N -0.451 107.825 108.800 -0.873 0.000 2.427 350 G HA2 0.565 4.278 3.960 -0.413 0.000 0.306 350 G HA3 0.565 4.278 3.960 -0.413 0.000 0.306 350 G C -2.404 171.949 174.900 -0.912 0.000 1.280 350 G CA -0.720 43.908 45.100 -0.786 0.000 0.837 350 G HN 1.040 nan 8.290 nan 0.000 0.482 351 L N 0.438 121.510 121.223 -0.252 0.000 2.408 351 L HA 0.589 4.681 4.340 -0.413 0.000 0.268 351 L C -0.239 176.710 176.870 0.132 0.000 0.986 351 L CA -0.942 53.838 54.840 -0.100 0.000 0.820 351 L CB 2.556 44.560 42.059 -0.092 0.000 1.303 351 L HN 0.800 nan 8.230 nan 0.000 0.411 352 K N 1.368 121.794 120.400 0.044 0.000 2.267 352 K HA 0.817 4.889 4.320 -0.413 0.000 0.246 352 K C -1.551 174.932 176.600 -0.196 0.000 0.954 352 K CA -0.634 55.729 56.287 0.126 0.000 0.824 352 K CB 2.132 34.871 32.500 0.399 0.000 1.167 352 K HN 0.215 nan 8.250 nan 0.000 0.431 353 F N 0.742 120.895 119.950 0.338 0.000 2.565 353 F HA 0.393 4.672 4.527 -0.412 0.000 0.313 353 F C 0.014 175.777 175.800 -0.062 0.000 1.091 353 F CA -1.088 57.023 58.000 0.185 0.000 0.915 353 F CB 2.071 41.098 39.000 0.046 0.000 1.208 353 F HN 0.347 nan 8.300 nan 0.000 0.453 354 K N 1.549 121.768 120.400 -0.302 0.000 2.397 354 K HA 0.614 4.687 4.320 -0.413 0.000 0.265 354 K C -0.413 175.957 176.600 -0.383 0.000 0.982 354 K CA -0.141 55.759 56.287 -0.645 0.000 0.931 354 K CB 0.496 32.299 32.500 -1.161 0.000 0.943 354 K HN 0.740 nan 8.250 nan 0.000 0.501 355 A N 0.776 123.506 122.820 -0.150 0.000 2.604 355 A HA 0.628 4.701 4.320 -0.413 0.000 0.295 355 A C -1.015 176.708 177.584 0.231 0.000 1.067 355 A CA -0.548 51.553 52.037 0.107 0.000 0.683 355 A CB 2.351 21.372 19.000 0.035 0.000 1.281 355 A HN 0.553 nan 8.150 nan 0.000 0.407 356 T N -0.136 114.534 114.554 0.193 0.000 2.840 356 T HA 0.696 4.799 4.350 -0.413 0.000 0.317 356 T C -0.288 174.429 174.700 0.027 0.000 1.401 356 T CA 0.383 62.526 62.100 0.073 0.000 1.028 356 T CB 1.433 70.278 68.868 -0.040 0.000 1.317 356 T HN 1.786 nan 8.240 nan 0.000 0.495 357 T N -0.399 114.148 114.554 -0.012 0.000 2.927 357 T HA 0.636 4.739 4.350 -0.413 0.000 0.281 357 T C 1.275 175.938 174.700 -0.061 0.000 0.998 357 T CA 0.518 62.600 62.100 -0.030 0.000 1.019 357 T CB 0.948 69.785 68.868 -0.051 0.000 1.061 357 T HN 1.889 nan 8.240 nan 0.000 0.518 358 G N 0.197 108.959 108.800 -0.063 0.000 2.175 358 G HA2 -0.234 3.478 3.960 -0.413 0.000 0.244 358 G HA3 -0.234 3.478 3.960 -0.413 0.000 0.244 358 G C 0.737 175.593 174.900 -0.073 0.000 0.982 358 G CA 0.247 45.286 45.100 -0.100 0.000 0.641 358 G HN 0.765 nan 8.290 nan 0.000 0.527 359 L N -1.059 120.107 121.223 -0.096 0.000 2.191 359 L HA 0.141 4.233 4.340 -0.413 0.000 0.212 359 L C 2.146 178.909 176.870 -0.178 0.000 1.103 359 L CA 1.277 55.984 54.840 -0.221 0.000 0.769 359 L CB -0.268 41.568 42.059 -0.372 0.000 0.908 359 L HN 0.322 nan 8.230 nan 0.000 0.438 360 F N -1.398 118.696 119.950 0.240 0.000 2.678 360 F HA 0.111 4.391 4.527 -0.412 0.000 0.305 360 F C 2.075 178.089 175.800 0.357 0.000 1.090 360 F CA -0.172 58.053 58.000 0.376 0.000 1.272 360 F CB -0.056 39.104 39.000 0.268 0.000 1.060 360 F HN -0.128 nan 8.300 nan 0.000 0.576 361 K N 0.973 121.525 120.400 0.253 0.000 2.009 361 K HA -0.203 3.869 4.320 -0.413 0.000 0.210 361 K C 1.371 178.168 176.600 0.327 0.000 1.049 361 K CA 2.286 58.645 56.287 0.119 0.000 0.929 361 K CB -0.095 32.346 32.500 -0.097 0.000 0.714 361 K HN 0.063 nan 8.250 nan 0.000 0.440 362 D N -0.203 120.362 120.400 0.275 0.000 2.144 362 D HA -0.148 4.244 4.640 -0.413 0.000 0.200 362 D C 1.664 178.176 176.300 0.352 0.000 0.978 362 D CA 0.838 54.987 54.000 0.249 0.000 0.833 362 D CB -0.243 40.656 40.800 0.165 0.000 0.961 362 D HN 0.229 nan 8.370 nan 0.000 0.470 363 F N 1.258 121.439 119.950 0.384 0.000 2.113 363 F HA -0.079 4.201 4.527 -0.413 0.000 0.297 363 F C 2.142 178.255 175.800 0.522 0.000 1.103 363 F CA 1.101 59.410 58.000 0.514 0.000 1.248 363 F CB -0.171 39.268 39.000 0.732 0.000 0.999 363 F HN -0.154 nan 8.300 nan 0.000 0.475 364 I N 0.105 121.042 120.570 0.613 0.000 2.252 364 I HA -0.262 3.660 4.170 -0.413 0.000 0.245 364 I C 1.950 178.235 176.117 0.280 0.000 1.102 364 I CA 1.278 62.845 61.300 0.446 0.000 1.385 364 I CB -0.605 37.741 38.000 0.577 0.000 1.064 364 I HN 0.078 nan 8.210 nan 0.000 0.414 365 D N 1.058 121.648 120.400 0.317 0.000 2.123 365 D HA -0.231 4.161 4.640 -0.413 0.000 0.196 365 D C 2.058 178.413 176.300 0.091 0.000 0.992 365 D CA 1.263 55.382 54.000 0.198 0.000 0.833 365 D CB -0.224 40.697 40.800 0.202 0.000 0.954 365 D HN 0.284 nan 8.370 nan 0.000 0.455 366 K N -0.355 120.050 120.400 0.007 0.000 2.002 366 K HA -0.162 3.911 4.320 -0.413 0.000 0.209 366 K C 2.161 178.594 176.600 -0.279 0.000 1.048 366 K CA 1.242 57.406 56.287 -0.205 0.000 0.930 366 K CB -0.274 32.002 32.500 -0.373 0.000 0.714 366 K HN 0.179 nan 8.250 nan 0.000 0.438 367 W N 0.757 121.985 121.300 -0.119 0.000 2.518 367 W HA -0.013 4.400 4.660 -0.412 0.000 0.273 367 W C 2.268 178.763 176.519 -0.039 0.000 1.247 367 W CA 0.881 58.150 57.345 -0.127 0.000 1.288 367 W CB -0.172 29.106 29.460 -0.303 0.000 1.107 367 W HN 0.120 nan 8.180 nan 0.000 0.586 368 T N -0.384 114.272 114.554 0.170 0.000 2.746 368 T HA -0.300 3.803 4.350 -0.413 0.000 0.267 368 T C 1.362 176.112 174.700 0.084 0.000 1.039 368 T CA 1.524 63.689 62.100 0.109 0.000 1.142 368 T CB -0.737 68.173 68.868 0.070 0.000 0.866 368 T HN 0.164 nan 8.240 nan 0.000 0.444 369 Y N 1.632 121.917 120.300 -0.025 0.000 2.128 369 Y HA -0.122 4.181 4.550 -0.412 0.000 0.284 369 Y C 2.028 177.898 175.900 -0.049 0.000 1.154 369 Y CA 0.974 59.046 58.100 -0.047 0.000 1.149 369 Y CB -0.493 37.922 38.460 -0.074 0.000 0.976 369 Y HN 0.165 nan 8.280 nan 0.000 0.505 370 I N 0.277 120.841 120.570 -0.010 0.000 2.226 370 I HA -0.341 3.581 4.170 -0.413 0.000 0.245 370 I C 2.604 178.684 176.117 -0.062 0.000 1.100 370 I CA 1.815 63.075 61.300 -0.066 0.000 1.374 370 I CB -0.489 37.489 38.000 -0.035 0.000 1.057 370 I HN 0.176 nan 8.210 nan 0.000 0.413 371 K N 0.649 121.058 120.400 0.014 0.000 2.032 371 K HA -0.207 3.865 4.320 -0.413 0.000 0.209 371 K C 2.039 178.593 176.600 -0.077 0.000 1.048 371 K CA 2.162 58.448 56.287 -0.002 0.000 0.927 371 K CB -0.141 32.382 32.500 0.039 0.000 0.712 371 K HN 0.225 nan 8.250 nan 0.000 0.441 372 T N -0.061 114.421 114.554 -0.121 0.000 2.867 372 T HA -0.089 4.013 4.350 -0.413 0.000 0.268 372 T C 1.588 176.160 174.700 -0.213 0.000 1.057 372 T CA 1.734 63.743 62.100 -0.152 0.000 1.136 372 T CB -0.174 68.605 68.868 -0.149 0.000 0.874 372 T HN 0.562 nan 8.240 nan 0.000 0.466 373 T N -1.159 113.204 114.554 -0.319 0.000 3.069 373 T HA 0.337 4.439 4.350 -0.413 0.000 0.252 373 T C 0.693 175.281 174.700 -0.186 0.000 1.053 373 T CA -0.432 61.479 62.100 -0.315 0.000 0.964 373 T CB 0.232 68.772 68.868 -0.545 0.000 1.005 373 T HN 0.079 nan 8.240 nan 0.000 0.532 374 S N 0.493 116.107 115.700 -0.143 0.000 2.689 374 S HA 0.694 4.916 4.470 -0.413 0.000 0.306 374 S C -0.701 173.845 174.600 -0.089 0.000 1.104 374 S CA -0.965 57.177 58.200 -0.098 0.000 0.973 374 S CB 2.366 65.522 63.200 -0.074 0.000 1.121 374 S HN 0.442 nan 8.310 nan 0.000 0.523 375 E N -0.658 119.492 120.200 -0.085 0.000 2.410 375 E HA 0.605 4.707 4.350 -0.413 0.000 0.269 375 E C 0.558 177.089 176.600 -0.115 0.000 0.937 375 E CA -0.616 55.731 56.400 -0.089 0.000 0.793 375 E CB 1.737 31.395 29.700 -0.071 0.000 1.314 375 E HN 0.789 nan 8.360 nan 0.000 0.447 376 G N 0.948 109.671 108.800 -0.128 0.000 2.672 376 G HA2 -0.453 3.260 3.960 -0.413 0.000 0.324 376 G HA3 -0.453 3.260 3.960 -0.413 0.000 0.324 376 G C 1.053 175.760 174.900 -0.321 0.000 1.286 376 G CA 1.116 46.113 45.100 -0.172 0.000 1.004 376 G HN 0.752 nan 8.290 nan 0.000 0.548 377 A N -0.540 122.063 122.820 -0.361 0.000 1.873 377 A HA 0.024 4.097 4.320 -0.413 0.000 0.218 377 A C 2.657 179.931 177.584 -0.516 0.000 1.193 377 A CA 2.683 54.307 52.037 -0.689 0.000 0.629 377 A CB -0.481 18.372 19.000 -0.246 0.000 0.826 377 A HN 0.927 nan 8.150 nan 0.000 0.447 378 I N -0.724 119.710 120.570 -0.226 0.000 2.361 378 I HA -0.247 3.676 4.170 -0.413 0.000 0.251 378 I C 2.535 178.599 176.117 -0.089 0.000 1.133 378 I CA 1.744 62.984 61.300 -0.100 0.000 1.413 378 I CB -0.237 37.747 38.000 -0.026 0.000 1.073 378 I HN 0.417 nan 8.210 nan 0.000 0.424 379 K N 0.604 120.920 120.400 -0.138 0.000 2.057 379 K HA -0.227 3.845 4.320 -0.413 0.000 0.207 379 K C 2.210 178.735 176.600 -0.126 0.000 1.049 379 K CA 1.317 57.541 56.287 -0.104 0.000 0.931 379 K CB 0.087 32.518 32.500 -0.116 0.000 0.714 379 K HN 0.187 nan 8.250 nan 0.000 0.440 380 Q N 0.680 120.315 119.800 -0.275 0.000 2.124 380 Q HA -0.122 3.971 4.340 -0.413 0.000 0.202 380 Q C 2.203 178.133 176.000 -0.117 0.000 0.977 380 Q CA 1.189 56.831 55.803 -0.269 0.000 0.850 380 Q CB -0.252 28.126 28.738 -0.599 0.000 0.901 380 Q HN 0.401 nan 8.270 nan 0.000 0.429 381 L N -0.070 121.073 121.223 -0.134 0.000 2.109 381 L HA -0.087 4.006 4.340 -0.413 0.000 0.207 381 L C 2.365 179.212 176.870 -0.037 0.000 1.086 381 L CA 0.885 55.717 54.840 -0.014 0.000 0.760 381 L CB -0.596 41.479 42.059 0.027 0.000 0.910 381 L HN 0.112 nan 8.230 nan 0.000 0.437 382 A N 0.419 123.273 122.820 0.057 0.000 1.902 382 A HA -0.214 3.858 4.320 -0.413 0.000 0.217 382 A C 2.312 179.922 177.584 0.043 0.000 1.181 382 A CA 1.626 53.760 52.037 0.163 0.000 0.623 382 A CB -0.300 18.884 19.000 0.307 0.000 0.818 382 A HN 0.304 nan 8.150 nan 0.000 0.443 383 K N -0.881 119.545 120.400 0.043 0.000 2.057 383 K HA -0.111 3.961 4.320 -0.413 0.000 0.207 383 K C 1.867 178.507 176.600 0.067 0.000 1.049 383 K CA 1.349 57.674 56.287 0.063 0.000 0.931 383 K CB -0.364 32.174 32.500 0.063 0.000 0.714 383 K HN 0.348 nan 8.250 nan 0.000 0.440 384 L N 0.936 122.196 121.223 0.061 0.000 2.046 384 L HA -0.154 3.939 4.340 -0.413 0.000 0.208 384 L C 2.099 178.954 176.870 -0.026 0.000 1.077 384 L CA 1.673 56.556 54.840 0.072 0.000 0.747 384 L CB -0.287 41.846 42.059 0.123 0.000 0.896 384 L HN 0.218 nan 8.230 nan 0.000 0.432 385 M N -1.348 118.135 119.600 -0.194 0.000 2.117 385 M HA -0.195 4.037 4.480 -0.413 0.000 0.262 385 M C 2.347 178.635 176.300 -0.021 0.000 1.065 385 M CA 1.712 56.815 55.300 -0.328 0.000 1.114 385 M CB -1.057 30.814 32.600 -1.214 0.000 1.361 385 M HN 0.277 nan 8.290 nan 0.000 0.408 386 L N -0.001 121.226 121.223 0.008 0.000 2.093 386 L HA -0.218 3.874 4.340 -0.413 0.000 0.208 386 L C 2.007 179.006 176.870 0.215 0.000 1.085 386 L CA 0.915 55.877 54.840 0.204 0.000 0.755 386 L CB -0.632 41.525 42.059 0.163 0.000 0.904 386 L HN 0.332 nan 8.230 nan 0.000 0.435 387 N N -1.121 117.669 118.700 0.150 0.000 2.415 387 N HA -0.041 4.451 4.740 -0.413 0.000 0.176 387 N C 1.575 177.142 175.510 0.096 0.000 1.042 387 N CA 0.729 53.878 53.050 0.165 0.000 0.902 387 N CB 0.257 38.839 38.487 0.159 0.000 0.986 387 N HN 0.115 nan 8.380 nan 0.000 0.447 388 S N 0.483 116.209 115.700 0.044 0.000 2.556 388 S HA 0.135 4.357 4.470 -0.413 0.000 0.216 388 S C 1.532 176.084 174.600 -0.080 0.000 0.970 388 S CA -0.304 57.870 58.200 -0.042 0.000 0.912 388 S CB 0.395 63.578 63.200 -0.028 0.000 0.790 388 S HN 0.119 nan 8.310 nan 0.000 0.504 389 L N 1.839 123.050 121.223 -0.021 0.000 2.084 389 L HA 0.072 4.165 4.340 -0.413 0.000 0.202 389 L C 2.115 178.971 176.870 -0.023 0.000 1.074 389 L CA 1.644 56.449 54.840 -0.058 0.000 0.757 389 L CB -1.056 40.954 42.059 -0.083 0.000 0.918 389 L HN 0.476 nan 8.230 nan 0.000 0.444 390 Y N -0.836 119.455 120.300 -0.015 0.000 2.224 390 Y HA 0.045 4.348 4.550 -0.412 0.000 0.289 390 Y C 2.082 178.046 175.900 0.107 0.000 1.146 390 Y CA 1.247 59.374 58.100 0.045 0.000 1.182 390 Y CB -1.634 36.761 38.460 -0.108 0.000 0.983 390 Y HN 0.079 nan 8.280 nan 0.000 0.524 391 G N 1.176 109.494 108.800 -0.804 0.000 2.448 391 G HA2 -0.201 3.512 3.960 -0.413 0.000 0.219 391 G HA3 -0.201 3.512 3.960 -0.413 0.000 0.219 391 G C 1.639 176.417 174.900 -0.202 0.000 1.127 391 G CA 0.656 45.419 45.100 -0.562 0.000 0.766 391 G HN 0.275 nan 8.290 nan 0.000 0.552 392 K N 0.020 120.306 120.400 -0.189 0.000 2.211 392 K HA 0.042 4.115 4.320 -0.413 0.000 0.203 392 K C 1.997 178.472 176.600 -0.209 0.000 1.050 392 K CA 0.337 56.502 56.287 -0.203 0.000 0.945 392 K CB -0.395 31.945 32.500 -0.266 0.000 0.732 392 K HN 0.436 nan 8.250 nan 0.000 0.451 393 F N 1.046 120.929 119.950 -0.111 0.000 2.216 393 F HA -0.139 4.140 4.527 -0.413 0.000 0.300 393 F C 1.942 177.644 175.800 -0.163 0.000 1.085 393 F CA 1.092 59.035 58.000 -0.095 0.000 1.326 393 F CB -0.150 38.803 39.000 -0.079 0.000 1.027 393 F HN -0.052 nan 8.300 nan 0.000 0.497 394 A N -0.696 122.055 122.820 -0.115 0.000 2.462 394 A HA 0.237 4.310 4.320 -0.413 0.000 0.261 394 A C 0.793 178.245 177.584 -0.221 0.000 1.323 394 A CA -0.193 51.637 52.037 -0.345 0.000 0.913 394 A CB -0.718 17.670 19.000 -1.020 0.000 1.028 394 A HN 0.050 nan 8.150 nan 0.000 0.511 395 S N 0.956 116.579 115.700 -0.130 0.000 2.593 395 S HA -0.053 4.170 4.470 -0.413 0.000 0.300 395 S C 0.318 174.867 174.600 -0.084 0.000 1.267 395 S CA 0.068 58.213 58.200 -0.091 0.000 1.065 395 S CB -0.090 63.058 63.200 -0.088 0.000 0.807 395 S HN 0.707 nan 8.310 nan 0.000 0.499 396 N N 3.467 122.130 118.700 -0.061 0.000 2.430 396 N HA 0.178 4.670 4.740 -0.413 0.000 0.265 396 N C -1.188 174.291 175.510 -0.052 0.000 1.100 396 N CA -1.792 51.224 53.050 -0.057 0.000 0.961 396 N CB 0.797 39.264 38.487 -0.032 0.000 1.075 396 N HN 0.314 nan 8.380 nan 0.000 0.478 397 P HA -0.102 nan 4.420 nan 0.000 0.226 397 P C -0.355 176.924 177.300 -0.035 0.000 1.153 397 P CA 0.784 63.859 63.100 -0.042 0.000 0.777 397 P CB 0.111 31.787 31.700 -0.040 0.000 0.794 398 D N 1.264 121.643 120.400 -0.036 0.000 2.359 398 D HA 0.077 4.469 4.640 -0.413 0.000 0.250 398 D C 0.928 177.216 176.300 -0.021 0.000 1.264 398 D CA -0.160 53.824 54.000 -0.025 0.000 0.911 398 D CB 0.399 41.185 40.800 -0.024 0.000 1.056 398 D HN -0.085 nan 8.370 nan 0.000 0.499 399 V N 1.331 121.233 119.914 -0.020 0.000 3.121 399 V HA 0.262 4.134 4.120 -0.413 0.000 0.344 399 V C 0.642 176.731 176.094 -0.007 0.000 1.390 399 V CA -0.585 61.703 62.300 -0.021 0.000 1.177 399 V CB -0.644 31.157 31.823 -0.036 0.000 1.163 399 V HN 0.334 nan 8.190 nan 0.000 0.484 400 T N 2.759 117.312 114.554 -0.002 0.000 2.866 400 T HA 0.427 4.529 4.350 -0.413 0.000 0.293 400 T C 0.797 175.500 174.700 0.004 0.000 1.005 400 T CA 1.129 63.231 62.100 0.003 0.000 1.162 400 T CB 0.711 69.579 68.868 0.001 0.000 0.968 400 T HN 0.791 nan 8.240 nan 0.000 0.530 401 G N 2.389 111.193 108.800 0.007 0.000 2.887 401 G HA2 0.636 4.349 3.960 -0.413 0.000 0.277 401 G HA3 0.636 4.349 3.960 -0.413 0.000 0.277 401 G C -0.837 174.048 174.900 -0.025 0.000 1.346 401 G CA -0.760 44.340 45.100 0.001 0.000 1.058 401 G HN 0.459 nan 8.290 nan 0.000 0.535 402 K N -0.078 120.297 120.400 -0.042 0.000 2.270 402 K HA 0.526 4.598 4.320 -0.413 0.000 0.255 402 K C -1.136 175.404 176.600 -0.099 0.000 0.936 402 K CA -0.557 55.708 56.287 -0.035 0.000 0.809 402 K CB 2.315 34.813 32.500 -0.003 0.000 1.131 402 K HN 0.180 nan 8.250 nan 0.000 0.427 403 V N 5.306 125.109 119.914 -0.186 0.000 2.370 403 V HA 0.288 4.160 4.120 -0.413 0.000 0.283 403 V C -2.050 173.885 176.094 -0.265 0.000 1.023 403 V CA -1.994 59.989 62.300 -0.527 0.000 0.857 403 V CB 1.530 32.804 31.823 -0.915 0.000 0.985 403 V HN 0.621 nan 8.190 nan 0.000 0.443 404 P HA 0.367 nan 4.420 nan 0.000 0.274 404 P C -1.522 175.698 177.300 -0.132 0.000 1.231 404 P CA -0.035 62.885 63.100 -0.301 0.000 0.790 404 P CB 0.814 32.456 31.700 -0.097 0.000 0.951 405 Y N -1.233 118.864 120.300 -0.338 0.000 2.656 405 Y HA 0.547 4.851 4.550 -0.410 0.000 0.334 405 Y C -1.638 174.158 175.900 -0.174 0.000 1.179 405 Y CA -1.505 56.488 58.100 -0.179 0.000 1.050 405 Y CB 0.722 39.084 38.460 -0.163 0.000 1.308 405 Y HN 0.082 nan 8.280 nan 0.000 0.456 406 L N 4.145 125.362 121.223 -0.011 0.000 2.281 406 L HA 0.393 4.486 4.340 -0.413 0.000 0.285 406 L C -0.052 176.815 176.870 -0.005 0.000 1.074 406 L CA -0.591 54.195 54.840 -0.091 0.000 0.817 406 L CB 1.155 43.204 42.059 -0.017 0.000 1.168 406 L HN 0.729 nan 8.230 nan 0.000 0.434 407 K N 2.020 122.337 120.400 -0.138 0.000 2.149 407 K HA -0.012 4.061 4.320 -0.413 0.000 0.245 407 K C 1.079 177.687 176.600 0.013 0.000 1.024 407 K CA -0.335 55.946 56.287 -0.010 0.000 0.899 407 K CB 0.801 33.249 32.500 -0.086 0.000 1.038 407 K HN 0.565 nan 8.250 nan 0.000 0.496 408 E N 1.573 121.793 120.200 0.034 0.000 2.130 408 E HA -0.291 3.812 4.350 -0.413 0.000 0.196 408 E C 1.089 177.689 176.600 -0.001 0.000 0.998 408 E CA 1.943 58.353 56.400 0.018 0.000 0.806 408 E CB -0.044 29.668 29.700 0.019 0.000 0.738 408 E HN 0.620 nan 8.360 nan 0.000 0.459 409 N N -0.137 118.556 118.700 -0.011 0.000 2.515 409 N HA -0.017 4.475 4.740 -0.413 0.000 0.185 409 N C 1.294 176.785 175.510 -0.031 0.000 1.109 409 N CA 1.240 54.278 53.050 -0.019 0.000 0.903 409 N CB 0.141 38.616 38.487 -0.020 0.000 0.969 409 N HN 0.338 nan 8.380 nan 0.000 0.450 410 G N -1.615 107.161 108.800 -0.041 0.000 2.175 410 G HA2 -0.129 3.583 3.960 -0.413 0.000 0.244 410 G HA3 -0.129 3.583 3.960 -0.413 0.000 0.244 410 G C 0.136 174.986 174.900 -0.084 0.000 0.982 410 G CA 0.187 45.255 45.100 -0.052 0.000 0.641 410 G HN 0.818 nan 8.290 nan 0.000 0.527 411 A N 0.002 122.761 122.820 -0.102 0.000 2.279 411 A HA 0.815 4.887 4.320 -0.413 0.000 0.303 411 A C 0.604 178.059 177.584 -0.216 0.000 1.108 411 A CA -0.516 51.439 52.037 -0.137 0.000 0.830 411 A CB 0.648 19.584 19.000 -0.107 0.000 1.106 411 A HN 0.780 nan 8.150 nan 0.000 0.493 412 L N 1.524 122.598 121.223 -0.249 0.000 2.416 412 L HA 0.427 4.519 4.340 -0.413 0.000 0.272 412 L C 1.002 177.520 176.870 -0.587 0.000 1.161 412 L CA 0.064 54.641 54.840 -0.440 0.000 0.845 412 L CB 0.655 42.502 42.059 -0.353 0.000 1.119 412 L HN 0.850 nan 8.230 nan 0.000 0.464 413 G N 2.138 110.305 108.800 -1.054 0.000 2.685 413 G HA2 0.747 4.459 3.960 -0.413 0.000 0.298 413 G HA3 0.747 4.459 3.960 -0.413 0.000 0.298 413 G C -1.537 172.563 174.900 -1.334 0.000 1.277 413 G CA -0.423 44.064 45.100 -1.022 0.000 0.986 413 G HN 0.315 nan 8.290 nan 0.000 0.487 414 F N -0.438 119.429 119.950 -0.138 0.000 2.561 414 F HA 0.562 4.840 4.527 -0.415 0.000 0.313 414 F C 0.387 176.297 175.800 0.183 0.000 1.126 414 F CA -0.917 57.112 58.000 0.047 0.000 0.918 414 F CB 2.491 41.493 39.000 0.003 0.000 1.199 414 F HN 0.579 nan 8.300 nan 0.000 0.444 415 R N 2.016 122.678 120.500 0.269 0.000 2.711 415 R HA 0.783 4.875 4.340 -0.413 0.000 0.284 415 R C -1.468 174.843 176.300 0.020 0.000 0.968 415 R CA -1.107 55.055 56.100 0.103 0.000 0.924 415 R CB 1.863 32.130 30.300 -0.054 0.000 1.162 415 R HN 0.597 nan 8.270 nan 0.000 0.465 416 L N 2.448 123.675 121.223 0.007 0.000 2.455 416 L HA 0.271 4.363 4.340 -0.413 0.000 0.272 416 L C 0.452 177.288 176.870 -0.058 0.000 1.174 416 L CA 0.886 55.716 54.840 -0.017 0.000 0.869 416 L CB 0.976 43.032 42.059 -0.004 0.000 1.130 416 L HN 0.918 nan 8.230 nan 0.000 0.474 417 G N 3.497 112.254 108.800 -0.071 0.000 2.509 417 G HA2 0.174 3.886 3.960 -0.413 0.000 0.269 417 G HA3 0.174 3.886 3.960 -0.413 0.000 0.269 417 G C -0.587 174.294 174.900 -0.031 0.000 1.416 417 G CA -0.575 44.474 45.100 -0.085 0.000 1.052 417 G HN 0.715 nan 8.290 nan 0.000 0.542 418 E N 0.119 120.319 120.200 -0.000 0.000 2.392 418 E HA 0.072 4.175 4.350 -0.413 0.000 0.264 418 E C -0.134 176.474 176.600 0.013 0.000 1.024 418 E CA -0.274 56.135 56.400 0.015 0.000 0.903 418 E CB 0.430 30.155 29.700 0.041 0.000 0.963 418 E HN 0.208 nan 8.360 nan 0.000 0.432 419 E N 2.966 123.170 120.200 0.007 0.000 2.465 419 E HA -0.042 4.060 4.350 -0.413 0.000 0.260 419 E C -0.515 176.090 176.600 0.008 0.000 0.980 419 E CA 0.762 57.165 56.400 0.005 0.000 0.927 419 E CB 0.936 30.638 29.700 0.002 0.000 0.934 419 E HN 0.470 nan 8.360 nan 0.000 0.459 420 E N 1.408 121.611 120.200 0.006 0.000 2.308 420 E HA 0.305 4.407 4.350 -0.413 0.000 0.275 420 E C -1.343 175.255 176.600 -0.004 0.000 0.890 420 E CA -0.519 55.884 56.400 0.005 0.000 0.754 420 E CB 1.331 31.038 29.700 0.011 0.000 1.207 420 E HN 0.474 nan 8.360 nan 0.000 0.426 421 T N 0.878 115.428 114.554 -0.005 0.000 2.916 421 T HA 0.701 4.803 4.350 -0.413 0.000 0.292 421 T C -0.514 174.180 174.700 -0.010 0.000 1.055 421 T CA -0.959 61.134 62.100 -0.011 0.000 1.009 421 T CB 1.762 70.623 68.868 -0.012 0.000 1.118 421 T HN 0.551 nan 8.240 nan 0.000 0.497 422 K N 0.076 120.468 120.400 -0.014 0.000 2.409 422 K HA 0.637 4.709 4.320 -0.413 0.000 0.252 422 K C -1.475 175.122 176.600 -0.004 0.000 1.036 422 K CA -1.038 55.243 56.287 -0.010 0.000 0.871 422 K CB 0.995 33.484 32.500 -0.019 0.000 1.374 422 K HN 0.337 nan 8.250 nan 0.000 0.459 423 D N 2.513 122.917 120.400 0.008 0.000 2.455 423 D HA 0.160 4.553 4.640 -0.413 0.000 0.241 423 D C -2.077 174.236 176.300 0.022 0.000 1.138 423 D CA -0.916 53.099 54.000 0.026 0.000 0.877 423 D CB 0.483 41.312 40.800 0.048 0.000 1.187 423 D HN 0.294 nan 8.370 nan 0.000 0.451 424 P HA -0.015 nan 4.420 nan 0.000 0.271 424 P C 0.598 177.946 177.300 0.081 0.000 1.233 424 P CA -0.384 62.731 63.100 0.025 0.000 0.789 424 P CB 0.751 32.461 31.700 0.017 0.000 0.951 425 V N -0.209 119.750 119.914 0.076 0.000 2.597 425 V HA 0.049 3.922 4.120 -0.413 0.000 0.220 425 V C 0.125 176.397 176.094 0.296 0.000 1.134 425 V CA 1.076 63.464 62.300 0.147 0.000 1.159 425 V CB -0.749 31.077 31.823 0.004 0.000 0.788 425 V HN 0.491 nan 8.190 nan 0.000 0.502 426 Y N -0.208 120.164 120.300 0.120 0.000 2.472 426 Y HA 0.281 4.584 4.550 -0.413 0.000 0.324 426 Y C 0.997 176.959 175.900 0.103 0.000 1.160 426 Y CA -0.400 57.790 58.100 0.149 0.000 1.381 426 Y CB 0.693 39.239 38.460 0.143 0.000 1.125 426 Y HN 0.208 nan 8.280 nan 0.000 0.541 427 T N 3.346 117.766 114.554 -0.223 0.000 2.803 427 T HA -0.092 4.011 4.350 -0.413 0.000 0.269 427 T C -1.035 173.486 174.700 -0.298 0.000 1.052 427 T CA 1.753 63.697 62.100 -0.260 0.000 1.136 427 T CB -0.547 68.162 68.868 -0.264 0.000 0.864 427 T HN 0.412 nan 8.240 nan 0.000 0.467 428 P HA -0.067 nan 4.420 nan 0.000 0.218 428 P C 1.557 178.813 177.300 -0.074 0.000 1.148 428 P CA 0.830 63.704 63.100 -0.377 0.000 0.822 428 P CB -0.090 31.123 31.700 -0.811 0.000 0.784 429 M N -0.223 119.365 119.600 -0.020 0.000 2.117 429 M HA -0.013 4.220 4.480 -0.413 0.000 0.262 429 M C 1.963 178.276 176.300 0.023 0.000 1.065 429 M CA 2.095 57.401 55.300 0.011 0.000 1.114 429 M CB -1.630 30.777 32.600 -0.322 0.000 1.361 429 M HN -0.111 nan 8.290 nan 0.000 0.408 430 G N -0.918 107.894 108.800 0.020 0.000 2.421 430 G HA2 -0.151 3.562 3.960 -0.413 0.000 0.216 430 G HA3 -0.151 3.562 3.960 -0.413 0.000 0.216 430 G C 1.464 176.518 174.900 0.255 0.000 1.171 430 G CA 1.098 46.273 45.100 0.125 0.000 0.775 430 G HN 0.401 nan 8.290 nan 0.000 0.543 431 V N 0.180 120.172 119.914 0.130 0.000 2.282 431 V HA -0.177 3.695 4.120 -0.413 0.000 0.249 431 V C 2.494 178.558 176.094 -0.049 0.000 1.057 431 V CA 1.822 64.194 62.300 0.120 0.000 1.032 431 V CB -0.552 31.236 31.823 -0.057 0.000 0.645 431 V HN 0.350 nan 8.190 nan 0.000 0.447 432 F N -0.987 118.971 119.950 0.013 0.000 2.416 432 F HA 0.077 4.356 4.527 -0.413 0.000 0.296 432 F C 2.063 177.954 175.800 0.152 0.000 1.099 432 F CA 0.958 58.967 58.000 0.015 0.000 1.427 432 F CB -0.300 38.720 39.000 0.033 0.000 1.079 432 F HN 0.054 nan 8.300 nan 0.000 0.536 433 I N -0.165 120.577 120.570 0.287 0.000 2.179 433 I HA -0.297 3.626 4.170 -0.413 0.000 0.242 433 I C 2.611 178.842 176.117 0.190 0.000 1.088 433 I CA 1.915 63.340 61.300 0.209 0.000 1.357 433 I CB -0.720 37.301 38.000 0.035 0.000 1.051 433 I HN 0.205 nan 8.210 nan 0.000 0.409 434 T N -1.047 113.593 114.554 0.143 0.000 2.904 434 T HA -0.007 4.096 4.350 -0.413 0.000 0.267 434 T C 1.969 176.733 174.700 0.105 0.000 1.059 434 T CA 0.822 63.022 62.100 0.167 0.000 1.137 434 T CB -0.366 68.565 68.868 0.104 0.000 0.879 434 T HN 0.309 nan 8.240 nan 0.000 0.467 435 A N 0.821 123.641 122.820 0.001 0.000 1.877 435 A HA 0.041 4.113 4.320 -0.413 0.000 0.216 435 A C 2.138 179.692 177.584 -0.049 0.000 1.186 435 A CA 1.211 53.166 52.037 -0.136 0.000 0.620 435 A CB -1.418 17.329 19.000 -0.421 0.000 0.822 435 A HN 0.736 nan 8.150 nan 0.000 0.443 436 W N -0.353 120.974 121.300 0.045 0.000 2.363 436 W HA -0.049 4.363 4.660 -0.413 0.000 0.296 436 W C 2.749 179.311 176.519 0.071 0.000 1.212 436 W CA 1.006 58.390 57.345 0.066 0.000 1.260 436 W CB -0.009 29.484 29.460 0.055 0.000 1.131 436 W HN 0.423 nan 8.180 nan 0.000 0.530 437 A N 0.657 123.614 122.820 0.228 0.000 1.877 437 A HA -0.200 3.872 4.320 -0.413 0.000 0.216 437 A C 1.933 179.547 177.584 0.049 0.000 1.186 437 A CA 1.637 53.685 52.037 0.018 0.000 0.620 437 A CB -0.744 18.142 19.000 -0.191 0.000 0.822 437 A HN 0.267 nan 8.150 nan 0.000 0.443 438 R N -2.160 118.386 120.500 0.076 0.000 2.081 438 R HA -0.173 3.919 4.340 -0.413 0.000 0.235 438 R C 2.180 178.468 176.300 -0.020 0.000 1.131 438 R CA 1.742 57.858 56.100 0.027 0.000 0.960 438 R CB -0.615 29.687 30.300 0.003 0.000 0.856 438 R HN 0.710 nan 8.270 nan 0.000 0.436 439 Y N 1.841 122.107 120.300 -0.056 0.000 2.128 439 Y HA -0.272 4.030 4.550 -0.413 0.000 0.284 439 Y C 2.286 178.217 175.900 0.053 0.000 1.154 439 Y CA 2.084 60.167 58.100 -0.028 0.000 1.149 439 Y CB -0.424 38.069 38.460 0.054 0.000 0.976 439 Y HN -0.043 nan 8.280 nan 0.000 0.505 440 T N -0.619 114.070 114.554 0.226 0.000 2.684 440 T HA -0.208 3.894 4.350 -0.413 0.000 0.267 440 T C 1.738 176.558 174.700 0.199 0.000 1.036 440 T CA 2.202 64.406 62.100 0.173 0.000 1.148 440 T CB -0.645 68.291 68.868 0.113 0.000 0.863 440 T HN 0.422 nan 8.240 nan 0.000 0.436 441 T N 1.720 116.375 114.554 0.168 0.000 2.770 441 T HA 0.138 4.240 4.350 -0.413 0.000 0.263 441 T C 2.036 176.754 174.700 0.029 0.000 1.039 441 T CA 0.688 62.964 62.100 0.293 0.000 1.142 441 T CB -0.333 68.698 68.868 0.271 0.000 0.868 441 T HN 0.293 nan 8.240 nan 0.000 0.435 442 I N 1.977 122.406 120.570 -0.234 0.000 2.226 442 I HA -0.201 3.722 4.170 -0.413 0.000 0.245 442 I C 2.940 178.888 176.117 -0.282 0.000 1.100 442 I CA 1.593 62.624 61.300 -0.449 0.000 1.374 442 I CB -0.721 36.831 38.000 -0.747 0.000 1.057 442 I HN 0.411 nan 8.210 nan 0.000 0.413 443 T N -0.900 113.466 114.554 -0.313 0.000 2.821 443 T HA -0.056 4.046 4.350 -0.413 0.000 0.267 443 T C 1.985 176.575 174.700 -0.184 0.000 1.046 443 T CA 0.933 62.863 62.100 -0.284 0.000 1.139 443 T CB -0.437 68.134 68.868 -0.495 0.000 0.871 443 T HN 0.333 nan 8.240 nan 0.000 0.454 444 A N 1.950 124.676 122.820 -0.158 0.000 1.898 444 A HA 0.411 4.483 4.320 -0.413 0.000 0.216 444 A C 2.851 180.268 177.584 -0.278 0.000 1.181 444 A CA 1.722 53.590 52.037 -0.281 0.000 0.620 444 A CB -1.427 17.257 19.000 -0.527 0.000 0.819 444 A HN 0.731 nan 8.150 nan 0.000 0.442 445 A N -0.839 121.872 122.820 -0.183 0.000 1.908 445 A HA -0.234 3.839 4.320 -0.413 0.000 0.218 445 A C 2.164 179.735 177.584 -0.022 0.000 1.181 445 A CA 2.229 54.221 52.037 -0.075 0.000 0.627 445 A CB -0.554 18.471 19.000 0.041 0.000 0.818 445 A HN 0.533 nan 8.150 nan 0.000 0.445 446 Q N -0.163 119.609 119.800 -0.045 0.000 2.124 446 Q HA -0.010 4.082 4.340 -0.413 0.000 0.202 446 Q C 1.996 177.952 176.000 -0.074 0.000 0.977 446 Q CA 2.042 57.825 55.803 -0.034 0.000 0.850 446 Q CB -0.651 28.052 28.738 -0.058 0.000 0.901 446 Q HN 0.562 nan 8.270 nan 0.000 0.429 447 A N -1.006 121.747 122.820 -0.112 0.000 2.019 447 A HA -0.142 3.930 4.320 -0.413 0.000 0.219 447 A C 1.717 179.241 177.584 -0.099 0.000 1.164 447 A CA 1.431 53.395 52.037 -0.121 0.000 0.644 447 A CB -0.528 18.381 19.000 -0.151 0.000 0.805 447 A HN 0.519 nan 8.150 nan 0.000 0.449 448 C N -1.505 117.740 119.300 -0.092 0.000 2.563 448 C HA 0.306 4.518 4.460 -0.413 0.000 0.307 448 C C 1.572 176.566 174.990 0.007 0.000 1.371 448 C CA -0.694 58.280 59.018 -0.074 0.000 1.772 448 C CB -2.501 25.154 27.740 -0.142 0.000 2.283 448 C HN 0.667 nan 8.230 nan 0.000 0.570 449 Y N 3.587 123.840 120.300 -0.079 0.000 2.193 449 Y HA -0.256 4.046 4.550 -0.413 0.000 0.285 449 Y C 2.091 178.003 175.900 0.019 0.000 1.166 449 Y CA 2.508 60.588 58.100 -0.034 0.000 1.181 449 Y CB -0.070 38.321 38.460 -0.114 0.000 0.976 449 Y HN 0.534 nan 8.280 nan 0.000 0.520 450 D N -0.735 119.680 120.400 0.025 0.000 2.310 450 D HA -0.152 4.240 4.640 -0.413 0.000 0.212 450 D C 1.472 177.760 176.300 -0.020 0.000 0.965 450 D CA 1.241 55.232 54.000 -0.014 0.000 0.879 450 D CB -0.421 40.396 40.800 0.028 0.000 0.921 450 D HN 0.427 nan 8.370 nan 0.000 0.510 451 R N -1.132 119.354 120.500 -0.024 0.000 2.509 451 R HA 0.282 4.375 4.340 -0.413 0.000 0.297 451 R C -0.065 176.217 176.300 -0.030 0.000 0.951 451 R CA -0.689 55.409 56.100 -0.003 0.000 1.103 451 R CB 0.700 30.988 30.300 -0.021 0.000 1.283 451 R HN 0.065 nan 8.270 nan 0.000 0.534 452 I N 1.395 121.949 120.570 -0.026 0.000 2.533 452 I HA 0.016 3.939 4.170 -0.413 0.000 0.284 452 I C 0.892 176.981 176.117 -0.046 0.000 1.109 452 I CA 0.294 61.596 61.300 0.003 0.000 1.412 452 I CB 0.560 38.631 38.000 0.118 0.000 1.396 452 I HN 0.076 nan 8.210 nan 0.000 0.543 453 I N 7.113 127.540 120.570 -0.237 0.000 2.729 453 I HA 0.112 4.035 4.170 -0.413 0.000 0.256 453 I C -0.512 175.372 176.117 -0.389 0.000 1.115 453 I CA 0.118 61.096 61.300 -0.538 0.000 1.446 453 I CB 0.013 37.477 38.000 -0.893 0.000 1.176 453 I HN 0.537 nan 8.210 nan 0.000 0.446 454 Y N 0.243 120.292 120.300 -0.418 0.000 2.521 454 Y HA 0.468 4.770 4.550 -0.413 0.000 0.328 454 Y C -1.504 174.308 175.900 -0.147 0.000 1.151 454 Y CA -1.688 56.149 58.100 -0.439 0.000 1.054 454 Y CB 1.419 39.390 38.460 -0.815 0.000 1.338 454 Y HN -0.084 nan 8.280 nan 0.000 0.453 455 C N 3.752 122.708 119.300 -0.573 0.000 2.507 455 C HA 0.649 4.861 4.460 -0.413 0.000 0.319 455 C C -1.133 173.419 174.990 -0.731 0.000 1.208 455 C CA -0.575 58.240 59.018 -0.340 0.000 1.619 455 C CB 1.411 29.254 27.740 0.172 0.000 2.230 455 C HN 0.770 nan 8.230 nan 0.000 0.492 456 D N 0.928 121.139 120.400 -0.315 0.000 2.330 456 D HA 0.401 4.794 4.640 -0.413 0.000 0.249 456 D C 0.645 176.999 176.300 0.089 0.000 1.306 456 D CA 0.309 54.228 54.000 -0.135 0.000 0.956 456 D CB 0.672 41.466 40.800 -0.010 0.000 1.261 456 D HN 0.754 nan 8.370 nan 0.000 0.544 457 T N 2.286 116.910 114.554 0.117 0.000 13.275 457 T HA -0.296 3.806 4.350 -0.413 0.000 0.419 457 T C 0.624 175.381 174.700 0.095 0.000 1.444 457 T CA 1.901 64.084 62.100 0.138 0.000 2.363 457 T CB -1.165 67.797 68.868 0.155 0.000 2.804 457 T HN 0.589 nan 8.240 nan 0.000 0.610 458 D N 0.758 121.218 120.400 0.100 0.000 2.513 458 D HA 0.555 4.947 4.640 -0.413 0.000 0.222 458 D C -0.009 176.419 176.300 0.213 0.000 1.210 458 D CA 0.259 54.276 54.000 0.028 0.000 0.825 458 D CB 0.527 41.287 40.800 -0.066 0.000 1.037 458 D HN 0.495 nan 8.370 nan 0.000 0.506 459 S N 0.461 116.380 115.700 0.365 0.000 2.538 459 S HA 0.719 4.941 4.470 -0.413 0.000 0.288 459 S C -0.811 174.096 174.600 0.511 0.000 1.108 459 S CA -0.905 57.598 58.200 0.506 0.000 0.971 459 S CB 0.691 64.163 63.200 0.454 0.000 1.041 459 S HN 0.313 nan 8.310 nan 0.000 0.483 460 I N 1.815 122.704 120.570 0.533 0.000 2.545 460 I HA 0.630 4.552 4.170 -0.413 0.000 0.292 460 I C -0.972 175.427 176.117 0.469 0.000 1.040 460 I CA -0.766 60.751 61.300 0.361 0.000 1.068 460 I CB 1.898 39.928 38.000 0.050 0.000 1.251 460 I HN 0.633 nan 8.210 nan 0.000 0.424 461 H N 6.262 125.422 119.070 0.150 0.000 2.505 461 H HA 0.636 4.944 4.556 -0.413 0.000 0.338 461 H C -0.998 174.346 175.328 0.026 0.000 1.057 461 H CA -0.867 55.269 56.048 0.147 0.000 1.202 461 H CB 2.475 32.321 29.762 0.141 0.000 1.466 461 H HN 0.403 nan 8.280 nan 0.000 0.499 462 L N 2.181 123.479 121.223 0.125 0.000 2.341 462 L HA 0.309 4.401 4.340 -0.413 0.000 0.267 462 L C 0.741 177.561 176.870 -0.082 0.000 1.009 462 L CA -1.073 53.765 54.840 -0.003 0.000 0.819 462 L CB 2.243 44.324 42.059 0.037 0.000 1.323 462 L HN 0.656 nan 8.230 nan 0.000 0.425 463 T N -1.001 113.476 114.554 -0.128 0.000 2.860 463 T HA 0.550 4.653 4.350 -0.413 0.000 0.299 463 T C 0.471 175.116 174.700 -0.093 0.000 1.045 463 T CA 0.261 62.299 62.100 -0.104 0.000 1.071 463 T CB 1.337 70.186 68.868 -0.031 0.000 0.985 463 T HN 1.154 nan 8.240 nan 0.000 0.537 464 G N 0.969 109.707 108.800 -0.103 0.000 2.814 464 G HA2 -0.014 3.699 3.960 -0.413 0.000 0.677 464 G HA3 -0.014 3.699 3.960 -0.413 0.000 0.677 464 G C 0.376 175.194 174.900 -0.137 0.000 1.429 464 G CA 0.291 45.337 45.100 -0.090 0.000 0.868 464 G HN 1.922 nan 8.290 nan 0.000 0.553 465 T N -2.780 111.713 114.554 -0.101 0.000 3.043 465 T HA 0.427 4.530 4.350 -0.413 0.000 0.272 465 T C 0.280 174.924 174.700 -0.092 0.000 0.990 465 T CA 0.683 62.716 62.100 -0.112 0.000 0.897 465 T CB 0.524 69.344 68.868 -0.081 0.000 1.111 465 T HN 0.569 nan 8.240 nan 0.000 0.529 466 E N 1.530 121.692 120.200 -0.065 0.000 2.216 466 E HA 0.432 4.534 4.350 -0.413 0.000 0.279 466 E C -0.107 176.479 176.600 -0.024 0.000 0.997 466 E CA -0.776 55.599 56.400 -0.042 0.000 0.817 466 E CB 1.963 31.647 29.700 -0.026 0.000 1.096 466 E HN 0.466 nan 8.360 nan 0.000 0.393 467 I N 4.383 124.953 120.570 -0.001 0.000 2.668 467 I HA -0.023 3.900 4.170 -0.413 0.000 0.285 467 I C -1.944 174.158 176.117 -0.026 0.000 1.168 467 I CA -1.351 59.981 61.300 0.055 0.000 1.424 467 I CB -0.023 38.026 38.000 0.080 0.000 1.377 467 I HN 0.068 nan 8.210 nan 0.000 0.560 468 P HA -0.033 nan 4.420 nan 0.000 0.265 468 P C 0.209 177.446 177.300 -0.106 0.000 1.193 468 P CA 0.090 63.124 63.100 -0.110 0.000 0.765 468 P CB 0.614 32.210 31.700 -0.173 0.000 0.823 469 D N 2.926 123.284 120.400 -0.070 0.000 2.158 469 D HA -0.183 4.209 4.640 -0.413 0.000 0.197 469 D C 1.513 177.771 176.300 -0.069 0.000 0.995 469 D CA 1.640 55.608 54.000 -0.054 0.000 0.846 469 D CB -0.194 40.583 40.800 -0.038 0.000 0.941 469 D HN 0.178 nan 8.370 nan 0.000 0.456 470 V N -0.015 119.844 119.914 -0.092 0.000 2.594 470 V HA -0.137 3.735 4.120 -0.413 0.000 0.253 470 V C 2.041 178.059 176.094 -0.125 0.000 1.069 470 V CA 1.703 63.943 62.300 -0.099 0.000 1.082 470 V CB -1.050 30.707 31.823 -0.111 0.000 0.680 470 V HN 0.522 nan 8.190 nan 0.000 0.469 471 I N -4.188 116.275 120.570 -0.179 0.000 4.082 471 I HA 0.316 4.238 4.170 -0.413 0.000 0.337 471 I C 1.984 178.024 176.117 -0.128 0.000 1.352 471 I CA -0.054 61.117 61.300 -0.216 0.000 1.097 471 I CB -0.226 37.504 38.000 -0.451 0.000 1.048 471 I HN -0.013 nan 8.210 nan 0.000 0.393 472 K N 2.312 122.666 120.400 -0.077 0.000 2.089 472 K HA -0.221 3.851 4.320 -0.413 0.000 0.210 472 K C 1.465 178.099 176.600 0.056 0.000 1.048 472 K CA 2.412 58.697 56.287 -0.004 0.000 0.926 472 K CB -0.249 32.254 32.500 0.004 0.000 0.714 472 K HN 0.641 nan 8.250 nan 0.000 0.448 473 D N 0.511 120.941 120.400 0.050 0.000 2.347 473 D HA -0.112 4.281 4.640 -0.413 0.000 0.215 473 D C 1.401 177.800 176.300 0.165 0.000 0.976 473 D CA 0.573 54.633 54.000 0.100 0.000 0.884 473 D CB -0.310 40.528 40.800 0.064 0.000 0.915 473 D HN 0.502 nan 8.370 nan 0.000 0.526 474 I N -2.460 118.186 120.570 0.126 0.000 3.927 474 I HA 0.323 4.246 4.170 -0.413 0.000 0.332 474 I C -0.586 175.753 176.117 0.369 0.000 1.485 474 I CA -0.652 60.723 61.300 0.125 0.000 1.131 474 I CB 0.621 38.635 38.000 0.024 0.000 1.092 474 I HN -0.314 nan 8.210 nan 0.000 0.410 475 V N 2.432 122.556 119.914 0.350 0.000 2.394 475 V HA 0.500 4.373 4.120 -0.413 0.000 0.282 475 V C -0.627 175.673 176.094 0.342 0.000 1.031 475 V CA -0.124 62.398 62.300 0.371 0.000 0.881 475 V CB 1.414 33.395 31.823 0.264 0.000 0.982 475 V HN 0.351 nan 8.190 nan 0.000 0.451 476 D N 5.518 126.105 120.400 0.312 0.000 2.836 476 D HA 0.271 4.663 4.640 -0.413 0.000 0.215 476 D C -2.382 173.995 176.300 0.128 0.000 1.255 476 D CA -1.065 53.011 54.000 0.127 0.000 0.822 476 D CB 3.425 44.151 40.800 -0.122 0.000 1.656 476 D HN 0.206 nan 8.370 nan 0.000 0.511 477 P HA -0.013 nan 4.420 nan 0.000 0.226 477 P C 0.485 177.810 177.300 0.042 0.000 1.153 477 P CA 1.092 64.236 63.100 0.073 0.000 0.777 477 P CB 0.578 32.303 31.700 0.042 0.000 0.794 478 K N -1.683 118.720 120.400 0.005 0.000 2.550 478 K HA 0.162 4.234 4.320 -0.413 0.000 0.205 478 K C 0.561 177.139 176.600 -0.036 0.000 1.429 478 K CA -0.238 56.040 56.287 -0.015 0.000 0.997 478 K CB 0.417 32.898 32.500 -0.031 0.000 1.328 478 K HN -0.030 nan 8.250 nan 0.000 0.546 479 K N 2.209 122.552 120.400 -0.095 0.000 2.451 479 K HA 0.048 4.120 4.320 -0.413 0.000 0.280 479 K C -0.178 176.434 176.600 0.021 0.000 1.020 479 K CA -0.333 55.869 56.287 -0.142 0.000 1.008 479 K CB 0.450 32.640 32.500 -0.515 0.000 0.917 479 K HN -0.068 nan 8.250 nan 0.000 0.478 480 L N 2.812 124.046 121.223 0.018 0.000 2.559 480 L HA -0.006 4.087 4.340 -0.413 0.000 0.274 480 L C 1.165 178.109 176.870 0.123 0.000 1.205 480 L CA 1.868 56.723 54.840 0.024 0.000 0.907 480 L CB -0.199 41.811 42.059 -0.082 0.000 1.153 480 L HN 0.953 nan 8.230 nan 0.000 0.490 481 G N 2.439 111.259 108.800 0.034 0.000 2.225 481 G HA2 -0.337 3.376 3.960 -0.413 0.000 0.254 481 G HA3 -0.337 3.376 3.960 -0.413 0.000 0.254 481 G C 0.304 175.137 174.900 -0.112 0.000 0.988 481 G CA 0.354 45.421 45.100 -0.056 0.000 0.625 481 G HN 0.628 nan 8.290 nan 0.000 0.527 482 Y N -0.914 119.320 120.300 -0.111 0.000 2.281 482 Y HA 0.502 4.805 4.550 -0.413 0.000 0.337 482 Y C 0.647 176.481 175.900 -0.111 0.000 1.304 482 Y CA -0.725 57.348 58.100 -0.045 0.000 1.465 482 Y CB 0.522 39.014 38.460 0.052 0.000 1.350 482 Y HN 0.155 nan 8.280 nan 0.000 0.575 483 W N 1.314 122.741 121.300 0.212 0.000 2.331 483 W HA 0.581 4.994 4.660 -0.413 0.000 0.306 483 W C -0.417 176.278 176.519 0.294 0.000 1.162 483 W CA -0.553 56.916 57.345 0.207 0.000 1.232 483 W CB 0.689 30.220 29.460 0.118 0.000 1.235 483 W HN 0.430 nan 8.180 nan 0.000 0.479 484 A N 3.188 126.283 122.820 0.458 0.000 2.331 484 A HA 0.180 4.252 4.320 -0.413 0.000 0.283 484 A C -0.492 177.371 177.584 0.466 0.000 1.142 484 A CA -0.564 51.695 52.037 0.371 0.000 0.812 484 A CB 0.016 19.141 19.000 0.208 0.000 1.074 484 A HN 0.759 nan 8.150 nan 0.000 0.497 485 H N 1.924 121.135 119.070 0.235 0.000 3.086 485 H HA 0.088 4.396 4.556 -0.413 0.000 0.265 485 H C 0.805 176.073 175.328 -0.100 0.000 1.092 485 H CA 0.335 56.304 56.048 -0.131 0.000 1.487 485 H CB 0.483 30.170 29.762 -0.127 0.000 1.514 485 H HN 0.958 nan 8.280 nan 0.000 0.497 486 E N 3.485 123.668 120.200 -0.029 0.000 2.102 486 E HA -0.030 4.073 4.350 -0.413 0.000 0.190 486 E C -0.292 176.219 176.600 -0.149 0.000 0.971 486 E CA 0.590 56.960 56.400 -0.051 0.000 0.821 486 E CB 0.429 30.154 29.700 0.041 0.000 0.777 486 E HN 0.656 nan 8.360 nan 0.000 0.460 487 S N -1.508 114.099 115.700 -0.156 0.000 2.611 487 S HA 0.454 4.676 4.470 -0.413 0.000 0.268 487 S C -0.866 173.734 174.600 -0.000 0.000 1.156 487 S CA -1.024 57.114 58.200 -0.103 0.000 0.817 487 S CB 1.987 65.195 63.200 0.013 0.000 1.122 487 S HN -0.041 nan 8.310 nan 0.000 0.466 488 T N 2.196 116.790 114.554 0.067 0.000 2.886 488 T HA 0.700 4.802 4.350 -0.413 0.000 0.292 488 T C -1.034 173.781 174.700 0.191 0.000 1.012 488 T CA -0.583 61.574 62.100 0.094 0.000 0.982 488 T CB 0.668 69.625 68.868 0.150 0.000 1.018 488 T HN 0.709 nan 8.240 nan 0.000 0.451 489 F N 0.709 120.710 119.950 0.085 0.000 2.538 489 F HA 0.852 5.132 4.527 -0.412 0.000 0.325 489 F C 1.041 176.726 175.800 -0.192 0.000 1.066 489 F CA -1.568 56.377 58.000 -0.092 0.000 0.946 489 F CB 1.247 40.223 39.000 -0.040 0.000 1.199 489 F HN 0.373 nan 8.300 nan 0.000 0.473 490 K N 1.099 121.331 120.400 -0.280 0.000 2.137 490 K HA 0.207 4.279 4.320 -0.413 0.000 0.202 490 K C -0.165 176.461 176.600 0.043 0.000 1.052 490 K CA 1.074 57.180 56.287 -0.302 0.000 0.961 490 K CB 0.184 32.314 32.500 -0.615 0.000 0.741 490 K HN 0.906 nan 8.250 nan 0.000 0.452 491 R N -2.192 118.414 120.500 0.177 0.000 2.733 491 R HA 0.748 4.841 4.340 -0.413 0.000 0.272 491 R C -1.682 174.778 176.300 0.266 0.000 1.029 491 R CA -0.735 55.499 56.100 0.223 0.000 0.888 491 R CB 1.075 31.338 30.300 -0.062 0.000 1.251 491 R HN -0.018 nan 8.270 nan 0.000 0.464 492 A N 0.799 123.795 122.820 0.294 0.000 2.610 492 A HA 0.737 4.809 4.320 -0.413 0.000 0.291 492 A C -1.725 175.943 177.584 0.140 0.000 1.086 492 A CA -0.884 51.162 52.037 0.015 0.000 0.677 492 A CB 2.279 20.893 19.000 -0.644 0.000 1.278 492 A HN 0.709 nan 8.150 nan 0.000 0.414 493 K N 0.793 121.094 120.400 -0.165 0.000 2.581 493 K HA 0.562 4.635 4.320 -0.413 0.000 0.249 493 K C -2.324 174.220 176.600 -0.093 0.000 0.966 493 K CA -0.342 55.946 56.287 0.001 0.000 0.811 493 K CB 1.238 33.760 32.500 0.037 0.000 1.223 493 K HN 0.632 nan 8.250 nan 0.000 0.438 494 Y N 4.686 125.002 120.300 0.027 0.000 2.328 494 Y HA 0.289 4.592 4.550 -0.412 0.000 0.337 494 Y C 0.786 176.674 175.900 -0.020 0.000 0.966 494 Y CA -0.657 57.431 58.100 -0.020 0.000 1.136 494 Y CB 1.436 39.787 38.460 -0.181 0.000 1.170 494 Y HN 0.470 nan 8.280 nan 0.000 0.470 495 L N 2.295 123.560 121.223 0.070 0.000 2.286 495 L HA 0.310 4.402 4.340 -0.413 0.000 0.203 495 L C 0.668 177.530 176.870 -0.014 0.000 1.068 495 L CA 0.493 55.302 54.840 -0.052 0.000 0.811 495 L CB 0.162 42.061 42.059 -0.267 0.000 0.989 495 L HN 0.444 nan 8.230 nan 0.000 0.467 496 R N -0.481 120.031 120.500 0.020 0.000 2.766 496 R HA 0.329 4.422 4.340 -0.413 0.000 0.270 496 R C -1.016 175.348 176.300 0.108 0.000 1.035 496 R CA -0.818 55.309 56.100 0.045 0.000 0.911 496 R CB 0.798 31.114 30.300 0.027 0.000 1.243 496 R HN -0.026 nan 8.270 nan 0.000 0.460 497 Q N 1.577 121.470 119.800 0.156 0.000 2.310 497 Q HA -0.028 4.064 4.340 -0.413 0.000 0.315 497 Q C -0.188 175.967 176.000 0.258 0.000 1.081 497 Q CA 1.019 56.992 55.803 0.284 0.000 0.981 497 Q CB 0.216 29.079 28.738 0.209 0.000 1.184 497 Q HN 0.377 nan 8.270 nan 0.000 0.389 498 K N -0.053 120.578 120.400 0.386 0.000 3.130 498 K HA -0.192 3.880 4.320 -0.413 0.000 0.282 498 K C -0.843 175.844 176.600 0.145 0.000 1.145 498 K CA 1.053 57.519 56.287 0.297 0.000 0.831 498 K CB -1.635 30.995 32.500 0.217 0.000 1.226 498 K HN 0.624 nan 8.250 nan 0.000 0.478 499 T N 0.649 115.282 114.554 0.133 0.000 3.077 499 T HA 0.456 4.558 4.350 -0.413 0.000 0.359 499 T C -0.945 173.845 174.700 0.150 0.000 1.108 499 T CA -0.752 61.403 62.100 0.091 0.000 1.170 499 T CB 0.182 69.099 68.868 0.082 0.000 1.045 499 T HN 0.305 nan 8.240 nan 0.000 0.505 500 Y N 1.103 121.326 120.300 -0.129 0.000 2.656 500 Y HA 0.828 5.131 4.550 -0.411 0.000 0.334 500 Y C -1.572 173.873 175.900 -0.759 0.000 1.179 500 Y CA -1.967 55.872 58.100 -0.435 0.000 1.050 500 Y CB 1.138 38.983 38.460 -1.025 0.000 1.308 500 Y HN 0.492 nan 8.280 nan 0.000 0.456 501 I N -0.093 119.985 120.570 -0.821 0.000 2.785 501 I HA 0.789 4.711 4.170 -0.413 0.000 0.302 501 I C -1.519 174.229 176.117 -0.615 0.000 1.069 501 I CA -1.198 59.528 61.300 -0.957 0.000 1.045 501 I CB 2.614 39.847 38.000 -1.278 0.000 1.236 501 I HN 0.805 nan 8.210 nan 0.000 0.429 502 Q N 2.398 121.921 119.800 -0.461 0.000 2.379 502 Q HA 0.397 4.489 4.340 -0.413 0.000 0.278 502 Q C -1.824 174.183 176.000 0.011 0.000 1.068 502 Q CA -0.858 54.795 55.803 -0.251 0.000 0.816 502 Q CB 2.963 31.514 28.738 -0.312 0.000 1.387 502 Q HN 0.535 nan 8.270 nan 0.000 0.413 503 D N 2.275 122.778 120.400 0.170 0.000 2.428 503 D HA 0.349 4.741 4.640 -0.413 0.000 0.221 503 D C -0.728 175.567 176.300 -0.008 0.000 1.123 503 D CA -0.020 54.059 54.000 0.131 0.000 0.869 503 D CB 0.590 41.415 40.800 0.042 0.000 1.032 503 D HN 0.340 nan 8.370 nan 0.000 0.506 504 I N 2.542 123.117 120.570 0.009 0.000 2.353 504 I HA 0.159 4.081 4.170 -0.413 0.000 0.293 504 I C 0.211 176.326 176.117 -0.003 0.000 0.992 504 I CA -0.892 60.423 61.300 0.026 0.000 1.268 504 I CB 0.805 38.845 38.000 0.066 0.000 1.387 504 I HN 0.194 nan 8.210 nan 0.000 0.478 505 Y N 6.568 126.898 120.300 0.050 0.000 2.632 505 Y HA 0.133 4.436 4.550 -0.412 0.000 0.329 505 Y C 0.457 176.403 175.900 0.077 0.000 1.174 505 Y CA 0.003 58.123 58.100 0.033 0.000 1.469 505 Y CB 0.375 38.819 38.460 -0.026 0.000 1.242 505 Y HN 0.342 nan 8.280 nan 0.000 0.540 506 M N 4.047 123.827 119.600 0.299 0.000 2.644 506 M HA 0.449 4.682 4.480 -0.413 0.000 0.304 506 M C -0.948 175.463 176.300 0.184 0.000 1.215 506 M CA -1.096 54.315 55.300 0.186 0.000 0.871 506 M CB 2.591 35.267 32.600 0.128 0.000 1.740 506 M HN 0.554 nan 8.290 nan 0.000 0.464 507 K N -0.181 120.279 120.400 0.099 0.000 2.469 507 K HA 0.679 4.751 4.320 -0.413 0.000 0.254 507 K C -1.123 175.491 176.600 0.024 0.000 0.939 507 K CA -0.839 55.480 56.287 0.054 0.000 0.812 507 K CB 2.547 35.069 32.500 0.038 0.000 1.301 507 K HN 0.448 nan 8.250 nan 0.000 0.433 508 E N 1.775 121.977 120.200 0.004 0.000 2.223 508 E HA 0.226 4.328 4.350 -0.413 0.000 0.282 508 E C -1.404 175.191 176.600 -0.008 0.000 1.046 508 E CA -0.507 55.892 56.400 -0.003 0.000 0.857 508 E CB 1.125 30.818 29.700 -0.012 0.000 1.055 508 E HN 0.437 nan 8.360 nan 0.000 0.409 509 V N 5.197 125.108 119.914 -0.005 0.000 2.525 509 V HA 0.190 4.063 4.120 -0.413 0.000 0.299 509 V C -0.625 175.463 176.094 -0.009 0.000 1.034 509 V CA -0.879 61.416 62.300 -0.009 0.000 0.863 509 V CB 1.821 33.639 31.823 -0.008 0.000 0.999 509 V HN 0.859 nan 8.190 nan 0.000 0.423 510 D N 3.963 124.357 120.400 -0.011 0.000 2.708 510 D HA -0.189 4.204 4.640 -0.413 0.000 0.236 510 D C 1.305 177.599 176.300 -0.010 0.000 1.146 510 D CA 1.740 55.734 54.000 -0.011 0.000 0.662 510 D CB -1.070 39.723 40.800 -0.011 0.000 1.059 510 D HN 1.529 nan 8.370 nan 0.000 0.428 511 G N -0.607 108.188 108.800 -0.009 0.000 2.153 511 G HA2 -0.357 3.355 3.960 -0.413 0.000 0.252 511 G HA3 -0.357 3.355 3.960 -0.413 0.000 0.252 511 G C 0.186 175.083 174.900 -0.006 0.000 0.994 511 G CA 0.913 46.009 45.100 -0.008 0.000 0.698 511 G HN 0.531 nan 8.290 nan 0.000 0.521 512 K N -0.610 119.787 120.400 -0.005 0.000 2.426 512 K HA 0.664 4.736 4.320 -0.413 0.000 0.251 512 K C -0.283 176.319 176.600 0.002 0.000 0.941 512 K CA -1.039 55.247 56.287 -0.002 0.000 0.808 512 K CB 2.214 34.711 32.500 -0.005 0.000 1.265 512 K HN 0.041 nan 8.250 nan 0.000 0.432 513 L N 3.271 124.499 121.223 0.008 0.000 2.276 513 L HA 0.384 4.477 4.340 -0.413 0.000 0.286 513 L C -0.126 176.754 176.870 0.015 0.000 1.061 513 L CA -0.600 54.250 54.840 0.017 0.000 0.807 513 L CB 1.217 43.291 42.059 0.025 0.000 1.177 513 L HN 0.495 nan 8.230 nan 0.000 0.429 514 V N 0.658 120.582 119.914 0.018 0.000 3.141 514 V HA 0.524 4.396 4.120 -0.413 0.000 0.312 514 V C -0.477 175.630 176.094 0.023 0.000 1.157 514 V CA -1.177 61.130 62.300 0.012 0.000 1.041 514 V CB 1.906 33.729 31.823 0.001 0.000 1.071 514 V HN 0.604 nan 8.190 nan 0.000 0.441 515 E N 1.093 121.298 120.200 0.008 0.000 2.415 515 E HA 0.517 4.620 4.350 -0.413 0.000 0.263 515 E C 0.432 177.038 176.600 0.010 0.000 0.995 515 E CA 1.327 57.732 56.400 0.008 0.000 0.915 515 E CB 0.675 30.352 29.700 -0.038 0.000 0.951 515 E HN 1.091 nan 8.360 nan 0.000 0.449 516 G N 0.883 109.718 108.800 0.059 0.000 3.209 516 G HA2 0.657 4.369 3.960 -0.413 0.000 0.236 516 G HA3 0.657 4.369 3.960 -0.413 0.000 0.236 516 G C -0.820 174.098 174.900 0.030 0.000 1.329 516 G CA -0.273 44.865 45.100 0.063 0.000 1.015 516 G HN 0.567 nan 8.290 nan 0.000 0.571 517 S N -1.467 114.213 115.700 -0.034 0.000 2.651 517 S HA 0.611 4.833 4.470 -0.413 0.000 0.279 517 S C -2.445 171.830 174.600 -0.541 0.000 1.148 517 S CA -1.072 57.014 58.200 -0.189 0.000 0.837 517 S CB 2.111 65.249 63.200 -0.104 0.000 1.138 517 S HN 0.163 nan 8.310 nan 0.000 0.478 518 P HA -0.034 nan 4.420 nan 0.000 0.218 518 P C 0.289 177.369 177.300 -0.367 0.000 1.146 518 P CA 1.255 63.764 63.100 -0.985 0.000 0.813 518 P CB -0.046 31.334 31.700 -0.534 0.000 0.778 519 D N -1.802 118.485 120.400 -0.188 0.000 2.339 519 D HA 0.017 4.410 4.640 -0.413 0.000 0.217 519 D C 0.047 176.343 176.300 -0.008 0.000 1.050 519 D CA 0.739 54.704 54.000 -0.058 0.000 0.856 519 D CB 0.160 40.929 40.800 -0.050 0.000 0.922 519 D HN 0.166 nan 8.370 nan 0.000 0.518 520 D N 0.246 120.649 120.400 0.005 0.000 2.752 520 D HA 0.053 4.445 4.640 -0.413 0.000 0.242 520 D C -1.414 174.938 176.300 0.087 0.000 1.295 520 D CA -0.575 53.437 54.000 0.019 0.000 0.846 520 D CB -0.205 40.589 40.800 -0.009 0.000 1.454 520 D HN 0.067 nan 8.370 nan 0.000 0.535 521 Y N -0.694 119.576 120.300 -0.051 0.000 2.562 521 Y HA 0.598 4.900 4.550 -0.413 0.000 0.345 521 Y C 0.497 176.419 175.900 0.036 0.000 1.045 521 Y CA -0.502 57.609 58.100 0.018 0.000 1.028 521 Y CB 1.511 40.032 38.460 0.102 0.000 1.297 521 Y HN -0.068 nan 8.280 nan 0.000 0.463 522 T N -2.738 111.692 114.554 -0.207 0.000 2.964 522 T HA 0.375 4.477 4.350 -0.413 0.000 0.249 522 T C -0.237 174.395 174.700 -0.115 0.000 1.000 522 T CA 0.447 62.371 62.100 -0.294 0.000 0.992 522 T CB 0.260 69.054 68.868 -0.122 0.000 1.087 522 T HN 0.703 nan 8.240 nan 0.000 0.489 523 D N 0.095 120.599 120.400 0.172 0.000 2.677 523 D HA 0.436 4.829 4.640 -0.413 0.000 0.298 523 D C -1.343 175.136 176.300 0.299 0.000 1.250 523 D CA -0.637 53.497 54.000 0.223 0.000 0.888 523 D CB 2.059 42.923 40.800 0.107 0.000 1.397 523 D HN 0.009 nan 8.370 nan 0.000 0.461 524 I N 1.101 121.777 120.570 0.177 0.000 2.433 524 I HA 0.230 4.152 4.170 -0.413 0.000 0.292 524 I C 0.143 176.318 176.117 0.097 0.000 1.001 524 I CA -0.587 60.777 61.300 0.106 0.000 1.119 524 I CB 1.654 39.679 38.000 0.042 0.000 1.289 524 I HN 0.222 nan 8.210 nan 0.000 0.438 525 K N 6.315 126.766 120.400 0.085 0.000 2.253 525 K HA 0.279 4.351 4.320 -0.413 0.000 0.277 525 K C -1.031 175.632 176.600 0.105 0.000 1.053 525 K CA -0.419 55.916 56.287 0.080 0.000 0.892 525 K CB 0.785 33.311 32.500 0.044 0.000 1.102 525 K HN 0.345 nan 8.250 nan 0.000 0.469 526 F N 3.986 123.919 119.950 -0.029 0.000 2.421 526 F HA 0.234 4.513 4.527 -0.414 0.000 0.358 526 F C -0.380 175.359 175.800 -0.102 0.000 1.115 526 F CA -0.068 57.902 58.000 -0.050 0.000 1.160 526 F CB 0.982 39.962 39.000 -0.034 0.000 1.123 526 F HN 0.392 nan 8.300 nan 0.000 0.508 527 S N 5.574 120.876 115.700 -0.664 0.000 2.454 527 S HA 0.774 4.997 4.470 -0.413 0.000 0.306 527 S C -1.342 172.689 174.600 -0.949 0.000 1.100 527 S CA -0.574 57.246 58.200 -0.633 0.000 1.087 527 S CB 0.962 63.965 63.200 -0.329 0.000 1.019 527 S HN 0.449 nan 8.310 nan 0.000 0.480 528 V N 6.125 125.539 119.914 -0.834 0.000 2.448 528 V HA 0.613 4.486 4.120 -0.413 0.000 0.295 528 V C -0.690 175.007 176.094 -0.662 0.000 1.025 528 V CA -0.835 60.950 62.300 -0.857 0.000 0.859 528 V CB 1.817 33.203 31.823 -0.730 0.000 0.988 528 V HN 0.721 nan 8.190 nan 0.000 0.431 529 K N 3.423 123.341 120.400 -0.804 0.000 2.463 529 K HA 0.704 4.776 4.320 -0.413 0.000 0.255 529 K C -1.449 174.894 176.600 -0.427 0.000 0.942 529 K CA -0.244 55.653 56.287 -0.650 0.000 0.814 529 K CB 1.890 33.784 32.500 -1.011 0.000 1.122 529 K HN 0.755 nan 8.250 nan 0.000 0.425 530 C N 1.446 120.624 119.300 -0.203 0.000 2.833 530 C HA 0.409 4.622 4.460 -0.413 0.000 0.383 530 C C 0.360 175.363 174.990 0.022 0.000 1.058 530 C CA -1.567 57.434 59.018 -0.028 0.000 1.259 530 C CB 0.929 28.701 27.740 0.054 0.000 1.726 530 C HN 0.884 nan 8.230 nan 0.000 0.484 531 A N 1.950 124.820 122.820 0.083 0.000 2.548 531 A HA 0.481 4.553 4.320 -0.413 0.000 0.247 531 A C 1.495 179.170 177.584 0.151 0.000 1.067 531 A CA 1.394 53.489 52.037 0.097 0.000 0.757 531 A CB -0.480 18.590 19.000 0.116 0.000 0.996 531 A HN 2.605 nan 8.150 nan 0.000 0.504 532 G N 1.407 110.251 108.800 0.073 0.000 2.225 532 G HA2 -0.277 3.435 3.960 -0.413 0.000 0.254 532 G HA3 -0.277 3.435 3.960 -0.413 0.000 0.254 532 G C 0.440 175.214 174.900 -0.210 0.000 0.988 532 G CA 0.498 45.643 45.100 0.075 0.000 0.625 532 G HN 1.096 nan 8.290 nan 0.000 0.527 533 M N 3.172 122.547 119.600 -0.375 0.000 2.188 533 M HA 0.457 4.689 4.480 -0.413 0.000 0.354 533 M C 1.366 177.439 176.300 -0.379 0.000 1.342 533 M CA 0.516 55.373 55.300 -0.737 0.000 1.117 533 M CB 0.524 32.830 32.600 -0.491 0.000 1.670 533 M HN 0.494 nan 8.290 nan 0.000 0.466 534 T N 0.635 114.978 114.554 -0.352 0.000 2.788 534 T HA 0.158 4.261 4.350 -0.413 0.000 0.287 534 T C 0.695 175.310 174.700 -0.142 0.000 1.007 534 T CA -0.726 61.263 62.100 -0.184 0.000 1.005 534 T CB 0.671 69.460 68.868 -0.131 0.000 1.012 534 T HN 0.660 nan 8.240 nan 0.000 0.530 535 D N -0.095 120.250 120.400 -0.091 0.000 2.144 535 D HA -0.082 4.310 4.640 -0.413 0.000 0.199 535 D C 1.898 178.172 176.300 -0.044 0.000 0.984 535 D CA 1.171 55.130 54.000 -0.068 0.000 0.834 535 D CB -0.149 40.623 40.800 -0.046 0.000 0.955 535 D HN 0.699 nan 8.370 nan 0.000 0.465 536 K N 0.539 120.923 120.400 -0.027 0.000 2.097 536 K HA -0.090 3.982 4.320 -0.413 0.000 0.206 536 K C 2.194 178.804 176.600 0.016 0.000 1.049 536 K CA 0.723 57.012 56.287 0.002 0.000 0.933 536 K CB -0.045 32.465 32.500 0.017 0.000 0.717 536 K HN 0.101 nan 8.250 nan 0.000 0.442 537 I N 0.880 121.446 120.570 -0.006 0.000 2.353 537 I HA -0.244 3.679 4.170 -0.413 0.000 0.248 537 I C 2.114 178.270 176.117 0.065 0.000 1.119 537 I CA 1.095 62.427 61.300 0.053 0.000 1.417 537 I CB -0.146 37.844 38.000 -0.017 0.000 1.078 537 I HN 0.122 nan 8.210 nan 0.000 0.421 538 K N 0.974 121.351 120.400 -0.039 0.000 2.103 538 K HA -0.254 3.818 4.320 -0.413 0.000 0.207 538 K C 2.113 178.710 176.600 -0.005 0.000 1.048 538 K CA 1.344 57.586 56.287 -0.076 0.000 0.930 538 K CB -0.190 32.229 32.500 -0.135 0.000 0.716 538 K HN 0.207 nan 8.250 nan 0.000 0.444 539 K N 1.221 121.636 120.400 0.025 0.000 2.211 539 K HA -0.163 3.909 4.320 -0.413 0.000 0.204 539 K C 1.442 178.102 176.600 0.100 0.000 1.047 539 K CA 1.261 57.582 56.287 0.057 0.000 0.935 539 K CB 0.215 32.741 32.500 0.042 0.000 0.728 539 K HN 0.120 nan 8.250 nan 0.000 0.452 540 E N 0.316 120.604 120.200 0.146 0.000 2.371 540 E HA -0.026 4.077 4.350 -0.413 0.000 0.194 540 E C 0.278 177.042 176.600 0.272 0.000 1.012 540 E CA 0.217 56.749 56.400 0.220 0.000 0.860 540 E CB 0.266 30.153 29.700 0.312 0.000 0.811 540 E HN 0.058 nan 8.360 nan 0.000 0.502 541 V N 2.507 122.532 119.914 0.185 0.000 2.614 541 V HA 0.131 4.003 4.120 -0.413 0.000 0.291 541 V C 0.633 176.822 176.094 0.159 0.000 1.049 541 V CA 0.119 62.477 62.300 0.098 0.000 1.038 541 V CB 1.180 32.926 31.823 -0.128 0.000 0.980 541 V HN 0.242 nan 8.190 nan 0.000 0.481 542 T N 0.659 115.273 114.554 0.099 0.000 2.865 542 T HA 0.484 4.586 4.350 -0.413 0.000 0.294 542 T C 0.485 175.196 174.700 0.019 0.000 1.119 542 T CA -0.526 61.530 62.100 -0.074 0.000 1.007 542 T CB 1.124 69.960 68.868 -0.054 0.000 1.225 542 T HN 0.163 nan 8.240 nan 0.000 0.515 543 F N 1.473 121.328 119.950 -0.159 0.000 2.161 543 F HA -0.047 4.233 4.527 -0.412 0.000 0.300 543 F C 2.551 178.386 175.800 0.058 0.000 1.089 543 F CA 2.262 60.260 58.000 -0.002 0.000 1.282 543 F CB -0.077 38.887 39.000 -0.060 0.000 1.010 543 F HN 0.893 nan 8.300 nan 0.000 0.485 544 E N 0.930 121.251 120.200 0.203 0.000 2.072 544 E HA -0.239 3.863 4.350 -0.413 0.000 0.191 544 E C 1.465 178.158 176.600 0.156 0.000 0.985 544 E CA 1.842 58.334 56.400 0.154 0.000 0.801 544 E CB -0.874 28.883 29.700 0.095 0.000 0.750 544 E HN 0.448 nan 8.360 nan 0.000 0.452 545 N N -0.284 118.524 118.700 0.180 0.000 2.280 545 N HA -0.024 4.468 4.740 -0.413 0.000 0.192 545 N C -0.522 175.164 175.510 0.294 0.000 1.109 545 N CA -0.301 52.895 53.050 0.243 0.000 0.855 545 N CB -0.433 38.237 38.487 0.306 0.000 0.974 545 N HN 0.175 nan 8.380 nan 0.000 0.482 546 F N 3.369 123.319 119.950 0.000 0.000 2.464 546 F HA 0.298 4.577 4.527 -0.414 0.000 0.353 546 F C 0.165 175.925 175.800 -0.066 0.000 1.191 546 F CA -0.795 57.120 58.000 -0.142 0.000 1.147 546 F CB -0.027 38.815 39.000 -0.263 0.000 1.294 546 F HN 0.101 nan 8.300 nan 0.000 0.583 547 K N 3.396 123.632 120.400 -0.273 0.000 2.579 547 K HA 0.503 4.576 4.320 -0.413 0.000 0.284 547 K C -1.640 174.833 176.600 -0.213 0.000 0.990 547 K CA -1.090 55.048 56.287 -0.250 0.000 0.880 547 K CB 1.153 33.619 32.500 -0.056 0.000 1.488 547 K HN 0.037 nan 8.250 nan 0.000 0.425 548 V N 1.376 121.180 119.914 -0.183 0.000 2.557 548 V HA 0.203 4.075 4.120 -0.413 0.000 0.301 548 V C 1.395 177.458 176.094 -0.052 0.000 1.026 548 V CA 1.990 64.216 62.300 -0.122 0.000 1.137 548 V CB -0.066 31.699 31.823 -0.096 0.000 0.917 548 V HN 1.148 nan 8.190 nan 0.000 0.484 549 G N 4.650 113.432 108.800 -0.030 0.000 2.238 549 G HA2 -0.252 3.461 3.960 -0.413 0.000 0.217 549 G HA3 -0.252 3.461 3.960 -0.413 0.000 0.217 549 G C 0.157 175.076 174.900 0.032 0.000 0.996 549 G CA -0.017 45.076 45.100 -0.012 0.000 0.632 549 G HN 0.840 nan 8.290 nan 0.000 0.503 550 F N 2.738 122.644 119.950 -0.072 0.000 2.612 550 F HA 0.476 4.755 4.527 -0.414 0.000 0.389 550 F C 0.480 176.283 175.800 0.004 0.000 1.055 550 F CA 1.129 59.119 58.000 -0.016 0.000 1.232 550 F CB 0.765 39.768 39.000 0.005 0.000 1.044 550 F HN 0.228 nan 8.300 nan 0.000 0.560 551 S N 6.454 121.881 115.700 -0.455 0.000 2.540 551 S HA 0.705 4.928 4.470 -0.413 0.000 0.275 551 S C -1.368 173.031 174.600 -0.335 0.000 1.123 551 S CA -0.880 57.175 58.200 -0.241 0.000 0.907 551 S CB 0.965 64.085 63.200 -0.135 0.000 1.081 551 S HN 0.697 nan 8.310 nan 0.000 0.476 552 R N 2.627 123.079 120.500 -0.080 0.000 2.604 552 R HA 0.309 4.402 4.340 -0.413 0.000 0.281 552 R C -1.050 175.279 176.300 0.049 0.000 1.020 552 R CA -0.719 55.355 56.100 -0.044 0.000 0.899 552 R CB 1.621 31.923 30.300 0.003 0.000 1.205 552 R HN 0.702 nan 8.270 nan 0.000 0.450 553 K N 3.340 123.748 120.400 0.015 0.000 2.518 553 K HA 0.281 4.354 4.320 -0.413 0.000 0.244 553 K C 0.156 176.776 176.600 0.033 0.000 1.232 553 K CA 0.239 56.543 56.287 0.029 0.000 1.189 553 K CB 0.146 32.648 32.500 0.003 0.000 1.737 553 K HN 0.496 nan 8.250 nan 0.000 0.333 554 M N 0.829 120.464 119.600 0.058 0.000 2.314 554 M HA 0.115 4.348 4.480 -0.413 0.000 0.383 554 M C -0.285 176.039 176.300 0.040 0.000 0.984 554 M CA -0.226 55.101 55.300 0.044 0.000 0.982 554 M CB 0.974 33.598 32.600 0.041 0.000 1.745 554 M HN 0.022 nan 8.290 nan 0.000 0.600 555 K N 3.109 123.545 120.400 0.062 0.000 2.264 555 K HA 0.370 4.442 4.320 -0.413 0.000 0.277 555 K C -2.603 174.021 176.600 0.040 0.000 1.067 555 K CA -1.685 54.629 56.287 0.045 0.000 0.900 555 K CB 1.153 33.719 32.500 0.109 0.000 1.124 555 K HN -0.178 nan 8.250 nan 0.000 0.469 556 P HA 0.006 nan 4.420 nan 0.000 0.267 556 P C -1.386 175.925 177.300 0.018 0.000 1.205 556 P CA 0.077 63.184 63.100 0.012 0.000 0.765 556 P CB 0.585 32.268 31.700 -0.029 0.000 0.828 557 K N 5.030 125.449 120.400 0.032 0.000 2.376 557 K HA 0.445 4.517 4.320 -0.413 0.000 0.257 557 K C -2.673 173.952 176.600 0.042 0.000 0.939 557 K CA -2.550 53.758 56.287 0.035 0.000 0.809 557 K CB 1.575 34.099 32.500 0.040 0.000 1.121 557 K HN 0.239 nan 8.250 nan 0.000 0.425 558 P HA 0.102 nan 4.420 nan 0.000 0.282 558 P C -0.921 176.403 177.300 0.040 0.000 1.262 558 P CA -0.408 62.727 63.100 0.059 0.000 0.773 558 P CB 1.203 32.934 31.700 0.053 0.000 0.879 559 V N 4.425 124.362 119.914 0.040 0.000 2.487 559 V HA 0.197 4.069 4.120 -0.413 0.000 0.298 559 V C 0.361 176.452 176.094 -0.004 0.000 1.028 559 V CA -0.730 61.584 62.300 0.022 0.000 0.860 559 V CB 1.792 33.629 31.823 0.023 0.000 0.991 559 V HN 0.443 nan 8.190 nan 0.000 0.427 560 Q N 3.706 123.503 119.800 -0.004 0.000 2.293 560 Q HA 0.438 4.530 4.340 -0.413 0.000 0.263 560 Q C -0.169 175.795 176.000 -0.060 0.000 1.002 560 Q CA 0.046 55.823 55.803 -0.042 0.000 0.910 560 Q CB 1.719 30.459 28.738 0.003 0.000 1.185 560 Q HN 0.781 nan 8.270 nan 0.000 0.401 561 V N -0.157 119.697 119.914 -0.100 0.000 3.141 561 V HA 0.678 4.551 4.120 -0.413 0.000 0.312 561 V C -2.723 173.301 176.094 -0.116 0.000 1.157 561 V CA -3.173 59.078 62.300 -0.083 0.000 1.041 561 V CB 1.689 33.480 31.823 -0.053 0.000 1.071 561 V HN 0.440 nan 8.190 nan 0.000 0.441 562 P HA 0.344 nan 4.420 nan 0.000 0.262 562 P C 0.899 178.139 177.300 -0.101 0.000 1.199 562 P CA 1.963 65.014 63.100 -0.082 0.000 0.763 562 P CB 0.528 32.201 31.700 -0.045 0.000 0.790 563 G N 2.033 110.751 108.800 -0.137 0.000 2.279 563 G HA2 0.006 3.718 3.960 -0.413 0.000 0.223 563 G HA3 0.006 3.718 3.960 -0.413 0.000 0.223 563 G C 0.409 175.035 174.900 -0.456 0.000 1.015 563 G CA 0.183 45.189 45.100 -0.157 0.000 0.621 563 G HN 0.968 nan 8.290 nan 0.000 0.506 564 G N -1.804 106.616 108.800 -0.634 0.000 2.512 564 G HA2 0.525 4.237 3.960 -0.413 0.000 0.181 564 G HA3 0.525 4.237 3.960 -0.413 0.000 0.181 564 G C -1.509 172.928 174.900 -0.772 0.000 1.173 564 G CA 0.515 44.872 45.100 -1.239 0.000 0.988 564 G HN 1.268 nan 8.290 nan 0.000 0.485 565 V N 0.535 119.945 119.914 -0.840 0.000 2.495 565 V HA 0.662 4.535 4.120 -0.413 0.000 0.298 565 V C -0.184 175.922 176.094 0.020 0.000 1.031 565 V CA -0.628 61.505 62.300 -0.279 0.000 0.871 565 V CB 1.460 33.157 31.823 -0.211 0.000 0.988 565 V HN 0.644 nan 8.190 nan 0.000 0.432 566 V N 6.060 126.022 119.914 0.080 0.000 2.483 566 V HA 0.437 4.309 4.120 -0.413 0.000 0.295 566 V C -0.080 176.114 176.094 0.166 0.000 1.035 566 V CA -0.607 61.797 62.300 0.173 0.000 0.896 566 V CB 1.818 33.712 31.823 0.118 0.000 0.986 566 V HN 0.631 nan 8.190 nan 0.000 0.447 567 L N 5.533 126.871 121.223 0.192 0.000 2.282 567 L HA 0.383 4.475 4.340 -0.413 0.000 0.287 567 L C -0.358 176.570 176.870 0.096 0.000 1.075 567 L CA -0.293 54.615 54.840 0.113 0.000 0.839 567 L CB 1.031 43.116 42.059 0.042 0.000 1.219 567 L HN 0.377 nan 8.230 nan 0.000 0.434 568 V N 2.287 122.242 119.914 0.069 0.000 2.465 568 V HA 0.141 4.013 4.120 -0.413 0.000 0.279 568 V C 0.115 176.231 176.094 0.037 0.000 1.045 568 V CA -0.762 61.568 62.300 0.049 0.000 0.938 568 V CB 1.579 33.425 31.823 0.038 0.000 0.986 568 V HN 0.538 nan 8.190 nan 0.000 0.467 569 D N 3.585 123.998 120.400 0.023 0.000 2.401 569 D HA 0.223 4.616 4.640 -0.413 0.000 0.254 569 D C -0.249 176.066 176.300 0.026 0.000 1.192 569 D CA 0.377 54.391 54.000 0.023 0.000 0.885 569 D CB 1.081 41.883 40.800 0.004 0.000 1.147 569 D HN 0.627 nan 8.370 nan 0.000 0.478 570 D N 0.019 120.445 120.400 0.044 0.000 2.374 570 D HA 0.280 4.673 4.640 -0.413 0.000 0.239 570 D C -0.709 175.634 176.300 0.071 0.000 0.991 570 D CA -0.531 53.499 54.000 0.050 0.000 0.960 570 D CB 1.214 42.048 40.800 0.058 0.000 1.284 570 D HN -0.026 nan 8.370 nan 0.000 0.512 571 T N 1.966 116.555 114.554 0.058 0.000 2.779 571 T HA 0.193 4.295 4.350 -0.413 0.000 0.296 571 T C -0.396 174.373 174.700 0.115 0.000 0.938 571 T CA 0.039 62.178 62.100 0.064 0.000 1.119 571 T CB -0.291 68.585 68.868 0.015 0.000 0.891 571 T HN 0.182 nan 8.240 nan 0.000 0.526 572 F N 3.685 123.645 119.950 0.016 0.000 2.404 572 F HA 0.497 4.777 4.527 -0.412 0.000 0.354 572 F C 0.012 175.844 175.800 0.054 0.000 1.122 572 F CA -0.435 57.590 58.000 0.043 0.000 1.080 572 F CB 1.057 40.099 39.000 0.070 0.000 1.131 572 F HN 0.410 nan 8.300 nan 0.000 0.471 573 T N 7.267 121.450 114.554 -0.617 0.000 2.886 573 T HA 0.462 4.565 4.350 -0.413 0.000 0.292 573 T C -0.200 174.167 174.700 -0.556 0.000 1.012 573 T CA -0.563 61.306 62.100 -0.384 0.000 0.982 573 T CB 1.441 70.187 68.868 -0.203 0.000 1.018 573 T HN 0.406 nan 8.240 nan 0.000 0.451 574 I N 3.766 124.190 120.570 -0.243 0.000 2.406 574 I HA 0.199 4.122 4.170 -0.413 0.000 0.293 574 I C 0.737 176.761 176.117 -0.155 0.000 1.101 574 I CA 0.050 61.238 61.300 -0.187 0.000 1.334 574 I CB 0.108 38.054 38.000 -0.091 0.000 1.421 574 I HN 0.379 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.304 120.400 -0.159 0.000 2.780 575 K HA 0.000 4.072 4.320 -0.413 0.000 0.191 575 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 575 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543