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 1gw6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEIVDTCSLA SPASVCRTKH LHLRCSVDFT RRTLTGTAAL TVQSQEDNLR DATA SEQUENCE SLVLDTKDLT IEKVVINGQE VKYALGERQS YKGSPMEISL PIALSKNQEI DATA SEQUENCE VIEISFETSP KSSALQWLTP EQTSGKEHPY LFSQCQAIHC RAILPCQDTP DATA SEQUENCE SVKLTYTAEV SVPKELVALM SAIRDGETPD PEDPSRKIYK FIQKVPIPCY DATA SEQUENCE LIALVVGALE SRQIGPRTLV WSEKEQVEKS AYEFSETESM LKIAEDLGGP DATA SEQUENCE YVWGQYDLLV LPPSFPYGGM ENPCLTFVTP TLLAGDKSLS NVIAHEISHS DATA SEQUENCE WTGNLVTNKT WDHFWLNEGH TVYLERHICG RLFGEKFRHF NALGGWGELQ DATA SEQUENCE NSVKTFGETH PFTKLVVDLT DIDPNVAYSS VPYEKGFALL FYLEQLLGGP DATA SEQUENCE EIFLGFLKAY VEKFSYKSIT TDDWKDFLYS YFKDKVDVLN QVDWNAWLYS DATA SEQUENCE PGLPPIKPNY DMTLTNACIA LSQRWITAKE DDLNSFNATD LKDLSSHQLN DATA SEQUENCE EFLAQTLQRA PLPLGHIKRM QEVYNFNAIN NSEIRFRWLR LCIQSKWEDA DATA SEQUENCE IPLALKMATE QGRMKFTRPL FKDLAAFDKS HDQAVRTYQE HKASMHPVTA DATA SEQUENCE MLVGKDLKVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 E N 2.843 123.057 120.200 0.023 0.000 2.081 2 E HA 0.530 4.875 4.350 -0.008 0.000 0.276 2 E C -1.147 175.471 176.600 0.030 0.000 0.950 2 E CA -0.536 55.877 56.400 0.023 0.000 0.776 2 E CB 0.641 30.353 29.700 0.020 0.000 1.094 2 E HN 0.572 nan 8.360 nan 0.000 0.402 3 I N 5.517 126.106 120.570 0.030 0.000 2.436 3 I HA 0.481 4.646 4.170 -0.008 0.000 0.289 3 I C -0.992 175.147 176.117 0.037 0.000 1.010 3 I CA -1.103 60.224 61.300 0.044 0.000 1.098 3 I CB 1.278 39.310 38.000 0.054 0.000 1.266 3 I HN 0.490 nan 8.210 nan 0.000 0.434 4 V N 3.187 123.127 119.914 0.044 0.000 2.732 4 V HA 0.550 4.665 4.120 -0.008 0.000 0.310 4 V C -0.413 175.707 176.094 0.043 0.000 1.053 4 V CA -0.697 61.624 62.300 0.036 0.000 0.957 4 V CB 1.636 33.479 31.823 0.033 0.000 1.018 4 V HN 0.708 nan 8.190 nan 0.000 0.452 5 D N 2.361 122.782 120.400 0.035 0.000 2.428 5 D HA 0.212 4.847 4.640 -0.008 0.000 0.221 5 D C 1.379 177.714 176.300 0.057 0.000 1.123 5 D CA 0.288 54.312 54.000 0.041 0.000 0.869 5 D CB 1.611 42.425 40.800 0.023 0.000 1.032 5 D HN 0.913 nan 8.370 nan 0.000 0.506 6 T N -0.222 114.374 114.554 0.070 0.000 3.113 6 T HA -0.082 4.263 4.350 -0.008 0.000 0.263 6 T C 1.691 176.448 174.700 0.095 0.000 1.143 6 T CA 0.268 62.412 62.100 0.073 0.000 1.090 6 T CB -0.375 68.538 68.868 0.075 0.000 0.922 6 T HN 0.410 nan 8.240 nan 0.000 0.521 7 C N 1.274 120.651 119.300 0.128 0.000 2.799 7 C HA 0.486 4.941 4.460 -0.008 0.000 0.267 7 C C 1.366 176.420 174.990 0.108 0.000 1.257 7 C CA -0.599 58.517 59.018 0.164 0.000 1.702 7 C CB -0.983 26.907 27.740 0.251 0.000 1.934 7 C HN 0.624 nan 8.230 nan 0.000 0.594 8 S N -0.080 115.666 115.700 0.077 0.000 2.501 8 S HA 0.623 5.088 4.470 -0.008 0.000 0.301 8 S C 0.235 174.845 174.600 0.017 0.000 1.096 8 S CA -0.530 57.697 58.200 0.046 0.000 1.063 8 S CB 0.669 63.900 63.200 0.052 0.000 1.042 8 S HN 0.414 nan 8.310 nan 0.000 0.494 9 L N 2.928 124.151 121.223 -0.001 0.000 2.640 9 L HA 0.390 4.725 4.340 -0.008 0.000 0.230 9 L C 1.239 178.107 176.870 -0.003 0.000 1.123 9 L CA -0.227 54.607 54.840 -0.010 0.000 0.900 9 L CB -0.471 41.572 42.059 -0.026 0.000 1.146 9 L HN 0.686 nan 8.230 nan 0.000 0.484 10 A N 0.056 122.877 122.820 0.001 0.000 2.296 10 A HA 0.401 4.717 4.320 -0.008 0.000 0.264 10 A C 0.571 178.158 177.584 0.005 0.000 1.097 10 A CA -0.174 51.863 52.037 0.001 0.000 0.811 10 A CB 0.297 19.297 19.000 -0.001 0.000 1.072 10 A HN 0.171 nan 8.150 nan 0.000 0.495 11 S N 2.414 118.117 115.700 0.005 0.000 2.549 11 S HA 0.309 4.775 4.470 -0.008 0.000 0.286 11 S C -2.020 172.585 174.600 0.008 0.000 1.314 11 S CA -0.523 57.682 58.200 0.007 0.000 1.062 11 S CB 0.037 63.242 63.200 0.008 0.000 0.865 11 S HN 0.637 nan 8.310 nan 0.000 0.498 12 P HA 0.167 nan 4.420 nan 0.000 0.273 12 P C 0.292 177.597 177.300 0.008 0.000 1.250 12 P CA -0.360 62.746 63.100 0.010 0.000 0.793 12 P CB 0.570 32.277 31.700 0.012 0.000 1.011 13 A N 1.349 124.173 122.820 0.007 0.000 2.125 13 A HA -0.150 4.165 4.320 -0.008 0.000 0.219 13 A C 2.103 179.691 177.584 0.007 0.000 1.156 13 A CA 1.969 54.009 52.037 0.006 0.000 0.671 13 A CB -1.546 17.456 19.000 0.003 0.000 0.794 13 A HN 0.661 nan 8.150 nan 0.000 0.459 14 S N -1.312 114.393 115.700 0.008 0.000 2.489 14 S HA 0.033 4.498 4.470 -0.008 0.000 0.228 14 S C 1.486 176.091 174.600 0.008 0.000 0.995 14 S CA 1.032 59.237 58.200 0.008 0.000 0.934 14 S CB -0.133 63.073 63.200 0.010 0.000 0.771 14 S HN 0.209 nan 8.310 nan 0.000 0.522 15 V N 1.058 120.977 119.914 0.008 0.000 2.581 15 V HA 0.239 4.354 4.120 -0.008 0.000 0.240 15 V C 1.174 177.273 176.094 0.008 0.000 1.054 15 V CA 0.817 63.122 62.300 0.009 0.000 1.076 15 V CB 0.084 31.912 31.823 0.009 0.000 0.748 15 V HN 0.921 nan 8.190 nan 0.000 0.474 16 C N -0.487 118.818 119.300 0.009 0.000 3.285 16 C HA 0.758 5.214 4.460 -0.008 0.000 0.325 16 C C -0.995 174.000 174.990 0.009 0.000 1.304 16 C CA -1.304 57.720 59.018 0.009 0.000 1.319 16 C CB 1.558 29.304 27.740 0.010 0.000 1.640 16 C HN 0.406 nan 8.230 nan 0.000 0.477 17 R N 1.013 121.520 120.500 0.011 0.000 2.575 17 R HA 0.646 4.981 4.340 -0.008 0.000 0.293 17 R C -0.803 175.508 176.300 0.017 0.000 0.983 17 R CA -0.344 55.763 56.100 0.012 0.000 0.887 17 R CB 2.305 32.613 30.300 0.012 0.000 1.184 17 R HN 0.845 nan 8.270 nan 0.000 0.445 18 T N 3.421 117.985 114.554 0.017 0.000 2.814 18 T HA 0.111 4.456 4.350 -0.008 0.000 0.297 18 T C 0.984 175.707 174.700 0.039 0.000 0.956 18 T CA -0.262 61.853 62.100 0.024 0.000 1.123 18 T CB 0.789 69.664 68.868 0.011 0.000 0.902 18 T HN 0.273 nan 8.240 nan 0.000 0.528 19 K N 1.611 122.048 120.400 0.062 0.000 2.335 19 K HA 0.151 4.467 4.320 -0.008 0.000 0.195 19 K C 0.472 177.166 176.600 0.157 0.000 1.058 19 K CA 0.526 56.862 56.287 0.081 0.000 0.988 19 K CB 0.283 32.823 32.500 0.066 0.000 0.880 19 K HN 0.748 nan 8.250 nan 0.000 0.513 20 H N -1.087 118.007 119.070 0.041 0.000 3.064 20 H HA 0.469 5.020 4.556 -0.008 0.000 0.352 20 H C -2.071 173.309 175.328 0.086 0.000 1.260 20 H CA -1.030 55.060 56.048 0.071 0.000 1.160 20 H CB 1.386 31.184 29.762 0.060 0.000 1.879 20 H HN -0.095 nan 8.280 nan 0.000 0.544 21 L N 3.861 124.819 121.223 -0.441 0.000 2.406 21 L HA 0.386 4.722 4.340 -0.008 0.000 0.272 21 L C -1.685 175.086 176.870 -0.165 0.000 0.980 21 L CA -0.326 54.399 54.840 -0.192 0.000 0.831 21 L CB 1.387 43.355 42.059 -0.152 0.000 1.253 21 L HN 0.830 nan 8.230 nan 0.000 0.406 22 H N 6.193 125.266 119.070 0.005 0.000 2.595 22 H HA 0.379 4.931 4.556 -0.008 0.000 0.313 22 H C -1.627 173.757 175.328 0.095 0.000 1.023 22 H CA -0.714 55.401 56.048 0.112 0.000 1.218 22 H CB 1.474 31.352 29.762 0.195 0.000 1.403 22 H HN 0.713 nan 8.280 nan 0.000 0.477 23 L N 6.520 127.595 121.223 -0.246 0.000 2.282 23 L HA 0.463 4.799 4.340 -0.008 0.000 0.288 23 L C -0.672 176.037 176.870 -0.268 0.000 1.033 23 L CA -0.727 54.007 54.840 -0.177 0.000 0.807 23 L CB 0.658 42.677 42.059 -0.068 0.000 1.209 23 L HN 0.678 nan 8.230 nan 0.000 0.423 24 R N 4.910 125.304 120.500 -0.176 0.000 2.435 24 R HA 0.499 4.834 4.340 -0.008 0.000 0.308 24 R C -1.110 175.158 176.300 -0.054 0.000 0.975 24 R CA -0.478 55.554 56.100 -0.113 0.000 0.867 24 R CB 1.486 31.728 30.300 -0.096 0.000 1.171 24 R HN 0.809 nan 8.270 nan 0.000 0.470 25 C N -0.803 118.482 119.300 -0.025 0.000 3.291 25 C HA 0.785 5.241 4.460 -0.008 0.000 0.316 25 C C -0.334 174.645 174.990 -0.017 0.000 1.391 25 C CA -1.002 57.984 59.018 -0.053 0.000 1.394 25 C CB 1.922 29.633 27.740 -0.048 0.000 1.744 25 C HN 0.649 nan 8.230 nan 0.000 0.461 26 S N 0.003 115.679 115.700 -0.040 0.000 2.521 26 S HA 0.720 5.185 4.470 -0.008 0.000 0.295 26 S C -1.062 173.534 174.600 -0.006 0.000 1.098 26 S CA -0.328 57.870 58.200 -0.003 0.000 0.999 26 S CB 1.295 64.489 63.200 -0.010 0.000 1.034 26 S HN 0.968 nan 8.310 nan 0.000 0.483 27 V N 4.783 124.707 119.914 0.016 0.000 2.348 27 V HA 0.328 4.444 4.120 -0.008 0.000 0.270 27 V C -0.196 175.891 176.094 -0.013 0.000 1.037 27 V CA -0.585 61.703 62.300 -0.019 0.000 0.872 27 V CB 1.124 32.878 31.823 -0.116 0.000 1.002 27 V HN 0.845 nan 8.190 nan 0.000 0.464 28 D N 4.214 124.601 120.400 -0.021 0.000 2.467 28 D HA 0.273 4.908 4.640 -0.008 0.000 0.220 28 D C 0.657 176.880 176.300 -0.129 0.000 1.103 28 D CA -0.385 53.595 54.000 -0.034 0.000 0.886 28 D CB 0.754 41.514 40.800 -0.066 0.000 1.025 28 D HN 0.349 nan 8.370 nan 0.000 0.514 29 F N 0.968 120.969 119.950 0.084 0.000 2.234 29 F HA -0.146 4.377 4.527 -0.008 0.000 0.299 29 F C 2.738 178.483 175.800 -0.092 0.000 1.087 29 F CA 1.423 59.457 58.000 0.057 0.000 1.340 29 F CB -0.358 38.746 39.000 0.173 0.000 1.031 29 F HN 0.399 nan 8.300 nan 0.000 0.500 30 T N -1.631 112.982 114.554 0.097 0.000 2.867 30 T HA -0.142 4.203 4.350 -0.008 0.000 0.268 30 T C 1.880 176.522 174.700 -0.097 0.000 1.057 30 T CA 1.074 63.182 62.100 0.013 0.000 1.136 30 T CB -0.259 68.620 68.868 0.018 0.000 0.874 30 T HN 0.280 nan 8.240 nan 0.000 0.466 31 R N 0.333 120.729 120.500 -0.173 0.000 2.308 31 R HA 0.326 4.661 4.340 -0.008 0.000 0.202 31 R C 0.211 176.234 176.300 -0.462 0.000 0.898 31 R CA -0.304 55.650 56.100 -0.243 0.000 1.046 31 R CB 0.273 30.465 30.300 -0.180 0.000 1.026 31 R HN 0.254 nan 8.270 nan 0.000 0.512 32 R N 1.265 121.294 120.500 -0.785 0.000 3.336 32 R HA -0.128 4.207 4.340 -0.008 0.000 0.260 32 R C -0.654 174.871 176.300 -1.291 0.000 1.032 32 R CA 1.275 56.285 56.100 -1.816 0.000 0.693 32 R CB -2.681 26.712 30.300 -1.510 0.000 1.134 32 R HN 0.414 nan 8.270 nan 0.000 0.433 33 T N -2.543 111.623 114.554 -0.647 0.000 2.906 33 T HA 0.703 5.049 4.350 -0.008 0.000 0.295 33 T C -0.097 174.635 174.700 0.054 0.000 1.061 33 T CA -1.089 60.919 62.100 -0.155 0.000 1.000 33 T CB 2.816 71.600 68.868 -0.140 0.000 1.103 33 T HN 0.249 nan 8.240 nan 0.000 0.486 34 L N 2.752 124.052 121.223 0.129 0.000 2.307 34 L HA 0.763 5.099 4.340 -0.008 0.000 0.284 34 L C -0.284 176.524 176.870 -0.103 0.000 1.023 34 L CA -0.329 54.551 54.840 0.067 0.000 0.810 34 L CB 1.591 43.721 42.059 0.117 0.000 1.231 34 L HN 1.155 nan 8.230 nan 0.000 0.423 35 T N 1.165 115.601 114.554 -0.196 0.000 2.876 35 T HA 0.954 5.299 4.350 -0.008 0.000 0.289 35 T C -0.224 174.214 174.700 -0.436 0.000 1.014 35 T CA -0.088 61.792 62.100 -0.368 0.000 0.986 35 T CB 2.032 70.766 68.868 -0.222 0.000 1.021 35 T HN 0.965 nan 8.240 nan 0.000 0.458 36 G N 1.292 109.675 108.800 -0.696 0.000 2.399 36 G HA2 0.550 4.506 3.960 -0.008 0.000 0.256 36 G HA3 0.550 4.506 3.960 -0.008 0.000 0.256 36 G C -0.901 173.754 174.900 -0.408 0.000 1.236 36 G CA -0.168 44.666 45.100 -0.443 0.000 0.914 36 G HN 1.445 nan 8.290 nan 0.000 0.482 37 T N -2.126 112.373 114.554 -0.092 0.000 2.876 37 T HA 0.807 5.152 4.350 -0.008 0.000 0.289 37 T C -0.383 174.460 174.700 0.238 0.000 1.014 37 T CA 0.173 62.337 62.100 0.107 0.000 0.986 37 T CB 1.915 70.814 68.868 0.052 0.000 1.021 37 T HN 1.991 nan 8.240 nan 0.000 0.458 38 A N 1.964 124.957 122.820 0.289 0.000 2.285 38 A HA 0.806 5.121 4.320 -0.008 0.000 0.310 38 A C 0.221 177.848 177.584 0.071 0.000 1.266 38 A CA -0.909 51.204 52.037 0.127 0.000 0.832 38 A CB 0.236 19.215 19.000 -0.035 0.000 1.163 38 A HN 1.407 nan 8.150 nan 0.000 0.499 39 A N 3.808 126.679 122.820 0.086 0.000 2.294 39 A HA 0.619 4.934 4.320 -0.008 0.000 0.316 39 A C -0.356 177.289 177.584 0.103 0.000 1.359 39 A CA -0.276 51.827 52.037 0.111 0.000 0.956 39 A CB -0.231 18.877 19.000 0.181 0.000 1.155 39 A HN 0.800 nan 8.150 nan 0.000 0.544 40 L N 2.681 123.940 121.223 0.060 0.000 2.264 40 L HA 0.338 4.673 4.340 -0.008 0.000 0.289 40 L C 0.157 177.069 176.870 0.071 0.000 1.044 40 L CA -0.327 54.543 54.840 0.050 0.000 0.807 40 L CB 1.484 43.547 42.059 0.007 0.000 1.192 40 L HN 0.547 nan 8.230 nan 0.000 0.425 41 T N 3.273 117.889 114.554 0.104 0.000 2.723 41 T HA 0.382 4.727 4.350 -0.008 0.000 0.297 41 T C 0.073 174.811 174.700 0.064 0.000 0.925 41 T CA -0.275 61.880 62.100 0.090 0.000 1.030 41 T CB 0.966 69.906 68.868 0.120 0.000 0.905 41 T HN 0.200 nan 8.240 nan 0.000 0.502 42 V N 4.249 124.188 119.914 0.041 0.000 2.555 42 V HA 0.467 4.582 4.120 -0.008 0.000 0.302 42 V C -0.031 176.076 176.094 0.023 0.000 1.038 42 V CA -0.957 61.361 62.300 0.029 0.000 0.887 42 V CB 1.908 33.743 31.823 0.021 0.000 0.991 42 V HN 0.787 nan 8.190 nan 0.000 0.434 43 Q N 2.484 122.295 119.800 0.019 0.000 2.333 43 Q HA 0.465 4.801 4.340 -0.008 0.000 0.265 43 Q C -0.262 175.744 176.000 0.011 0.000 0.989 43 Q CA -0.235 55.576 55.803 0.013 0.000 0.842 43 Q CB 1.688 30.433 28.738 0.011 0.000 1.262 43 Q HN 0.810 nan 8.270 nan 0.000 0.451 44 S N 2.740 118.446 115.700 0.009 0.000 2.562 44 S HA 0.067 4.533 4.470 -0.008 0.000 0.281 44 S C 0.357 174.961 174.600 0.007 0.000 1.333 44 S CA -0.024 58.181 58.200 0.008 0.000 1.052 44 S CB 0.707 63.911 63.200 0.008 0.000 0.884 44 S HN 0.760 nan 8.310 nan 0.000 0.506 45 Q N 2.073 121.877 119.800 0.007 0.000 2.217 45 Q HA 0.336 4.671 4.340 -0.008 0.000 0.217 45 Q C -0.398 175.605 176.000 0.006 0.000 0.844 45 Q CA 0.285 56.092 55.803 0.006 0.000 0.957 45 Q CB 0.642 29.384 28.738 0.007 0.000 1.127 45 Q HN 0.731 nan 8.270 nan 0.000 0.503 46 E N 0.448 120.651 120.200 0.006 0.000 2.336 46 E HA 0.294 4.639 4.350 -0.008 0.000 0.267 46 E C -1.331 175.273 176.600 0.006 0.000 0.906 46 E CA -0.708 55.696 56.400 0.006 0.000 0.781 46 E CB 1.655 31.359 29.700 0.007 0.000 1.261 46 E HN -0.101 nan 8.360 nan 0.000 0.436 47 D N 0.461 120.864 120.400 0.005 0.000 2.304 47 D HA 0.064 4.699 4.640 -0.008 0.000 0.247 47 D C -0.001 176.302 176.300 0.006 0.000 1.089 47 D CA 0.150 54.153 54.000 0.005 0.000 0.910 47 D CB 0.453 41.256 40.800 0.004 0.000 1.199 47 D HN 0.469 nan 8.370 nan 0.000 0.426 48 N N 1.473 120.176 118.700 0.006 0.000 2.727 48 N HA -0.216 4.520 4.740 -0.008 0.000 0.249 48 N C -1.295 174.219 175.510 0.008 0.000 1.048 48 N CA 0.169 53.223 53.050 0.006 0.000 0.714 48 N CB -1.125 37.365 38.487 0.006 0.000 0.959 48 N HN 0.400 nan 8.380 nan 0.000 0.544 49 L N 0.561 121.789 121.223 0.008 0.000 2.361 49 L HA 0.283 4.618 4.340 -0.008 0.000 0.278 49 L C 1.256 178.133 176.870 0.011 0.000 1.113 49 L CA 0.536 55.382 54.840 0.010 0.000 0.849 49 L CB 0.564 42.629 42.059 0.010 0.000 1.155 49 L HN 0.244 nan 8.230 nan 0.000 0.452 50 R N 2.097 122.605 120.500 0.012 0.000 2.404 50 R HA 0.282 4.617 4.340 -0.008 0.000 0.237 50 R C -0.305 176.006 176.300 0.018 0.000 0.907 50 R CA 0.513 56.621 56.100 0.014 0.000 1.063 50 R CB 0.395 30.702 30.300 0.012 0.000 1.134 50 R HN 0.811 nan 8.270 nan 0.000 0.529 51 S N -0.047 115.664 115.700 0.018 0.000 2.611 51 S HA 0.626 5.091 4.470 -0.008 0.000 0.268 51 S C -1.522 173.089 174.600 0.020 0.000 1.156 51 S CA -1.114 57.099 58.200 0.022 0.000 0.817 51 S CB 1.524 64.738 63.200 0.023 0.000 1.122 51 S HN 0.073 nan 8.310 nan 0.000 0.466 52 L N -1.627 119.610 121.223 0.022 0.000 2.568 52 L HA 0.982 5.317 4.340 -0.008 0.000 0.257 52 L C -1.633 175.248 176.870 0.018 0.000 1.024 52 L CA -0.935 53.915 54.840 0.017 0.000 0.854 52 L CB 1.231 43.298 42.059 0.013 0.000 1.460 52 L HN 0.596 nan 8.230 nan 0.000 0.409 53 V N 1.863 121.784 119.914 0.011 0.000 2.604 53 V HA 0.666 4.781 4.120 -0.008 0.000 0.305 53 V C -0.162 175.931 176.094 -0.001 0.000 1.043 53 V CA -0.425 61.880 62.300 0.009 0.000 0.888 53 V CB 1.608 33.437 31.823 0.009 0.000 0.995 53 V HN 0.727 nan 8.190 nan 0.000 0.429 54 L N 2.342 123.560 121.223 -0.009 0.000 2.319 54 L HA 0.651 4.986 4.340 -0.008 0.000 0.267 54 L C -0.531 176.322 176.870 -0.029 0.000 1.011 54 L CA -0.846 53.978 54.840 -0.026 0.000 0.818 54 L CB 2.107 44.137 42.059 -0.048 0.000 1.316 54 L HN 0.524 nan 8.230 nan 0.000 0.432 55 D N 0.866 121.244 120.400 -0.036 0.000 2.264 55 D HA 0.482 5.117 4.640 -0.008 0.000 0.249 55 D C -0.297 175.969 176.300 -0.057 0.000 1.070 55 D CA 0.255 54.233 54.000 -0.037 0.000 0.912 55 D CB 2.089 42.872 40.800 -0.027 0.000 1.193 55 D HN 0.638 nan 8.370 nan 0.000 0.427 56 T N -1.580 112.945 114.554 -0.047 0.000 2.889 56 T HA 0.547 4.892 4.350 -0.008 0.000 0.315 56 T C -0.896 173.787 174.700 -0.029 0.000 1.291 56 T CA -1.072 60.995 62.100 -0.054 0.000 1.028 56 T CB 2.408 71.248 68.868 -0.048 0.000 1.235 56 T HN 0.303 nan 8.240 nan 0.000 0.491 57 K N 1.298 121.688 120.400 -0.017 0.000 2.652 57 K HA 0.362 4.677 4.320 -0.008 0.000 0.249 57 K C -0.979 175.635 176.600 0.023 0.000 0.986 57 K CA -0.467 55.823 56.287 0.006 0.000 0.867 57 K CB 0.687 33.197 32.500 0.018 0.000 1.201 57 K HN 0.783 nan 8.250 nan 0.000 0.450 58 D N 2.574 122.989 120.400 0.025 0.000 2.772 58 D HA -0.201 4.434 4.640 -0.008 0.000 0.233 58 D C -0.468 175.860 176.300 0.047 0.000 1.143 58 D CA 1.066 55.086 54.000 0.034 0.000 0.700 58 D CB -0.698 40.124 40.800 0.037 0.000 1.076 58 D HN 0.445 nan 8.370 nan 0.000 0.430 59 L N -0.015 121.236 121.223 0.046 0.000 2.334 59 L HA 0.404 4.740 4.340 -0.008 0.000 0.275 59 L C 0.886 177.804 176.870 0.080 0.000 1.036 59 L CA -0.391 54.496 54.840 0.079 0.000 0.807 59 L CB 1.789 43.880 42.059 0.053 0.000 1.231 59 L HN -0.218 nan 8.230 nan 0.000 0.438 60 T N 3.500 118.115 114.554 0.103 0.000 2.756 60 T HA 0.473 4.818 4.350 -0.008 0.000 0.290 60 T C -0.082 174.679 174.700 0.102 0.000 0.985 60 T CA -0.387 61.762 62.100 0.082 0.000 0.955 60 T CB 0.853 69.752 68.868 0.053 0.000 0.930 60 T HN 0.153 nan 8.240 nan 0.000 0.451 61 I N 3.335 123.957 120.570 0.088 0.000 2.331 61 I HA 0.268 4.434 4.170 -0.008 0.000 0.292 61 I C 1.379 177.536 176.117 0.067 0.000 0.998 61 I CA -0.315 61.011 61.300 0.042 0.000 1.267 61 I CB 1.392 39.337 38.000 -0.091 0.000 1.386 61 I HN 0.815 nan 8.210 nan 0.000 0.476 62 E N 6.581 126.803 120.200 0.038 0.000 2.127 62 E HA 0.024 4.369 4.350 -0.008 0.000 0.191 62 E C 0.018 176.670 176.600 0.086 0.000 0.964 62 E CA 0.696 57.131 56.400 0.058 0.000 0.832 62 E CB 0.709 30.422 29.700 0.021 0.000 0.790 62 E HN 0.716 nan 8.360 nan 0.000 0.465 63 K N -1.463 118.942 120.400 0.008 0.000 2.711 63 K HA 0.373 4.689 4.320 -0.008 0.000 0.294 63 K C -1.670 174.875 176.600 -0.092 0.000 1.037 63 K CA -0.875 55.432 56.287 0.034 0.000 0.858 63 K CB 1.639 34.188 32.500 0.080 0.000 1.521 63 K HN -0.105 nan 8.250 nan 0.000 0.386 64 V N 1.387 121.276 119.914 -0.041 0.000 2.483 64 V HA 0.455 4.570 4.120 -0.008 0.000 0.297 64 V C -0.980 175.135 176.094 0.034 0.000 1.027 64 V CA -0.773 61.497 62.300 -0.050 0.000 0.855 64 V CB 1.684 33.452 31.823 -0.092 0.000 0.995 64 V HN 0.565 nan 8.190 nan 0.000 0.424 65 V N 6.422 126.352 119.914 0.027 0.000 2.495 65 V HA 0.617 4.732 4.120 -0.008 0.000 0.298 65 V C -0.416 175.699 176.094 0.036 0.000 1.031 65 V CA -0.422 61.901 62.300 0.038 0.000 0.871 65 V CB 1.953 33.798 31.823 0.037 0.000 0.988 65 V HN 0.720 nan 8.190 nan 0.000 0.432 66 I N 4.000 124.592 120.570 0.037 0.000 2.569 66 I HA 0.474 4.640 4.170 -0.008 0.000 0.290 66 I C -0.181 175.953 176.117 0.029 0.000 1.088 66 I CA -0.734 60.586 61.300 0.033 0.000 1.047 66 I CB 2.216 40.235 38.000 0.033 0.000 1.237 66 I HN 0.629 nan 8.210 nan 0.000 0.421 67 N N 4.343 123.058 118.700 0.026 0.000 2.735 67 N HA -0.187 4.548 4.740 -0.008 0.000 0.248 67 N C 0.902 176.425 175.510 0.022 0.000 1.083 67 N CA 1.366 54.429 53.050 0.022 0.000 0.703 67 N CB -1.061 37.437 38.487 0.019 0.000 1.005 67 N HN 1.209 nan 8.380 nan 0.000 0.550 68 G N -1.516 107.299 108.800 0.025 0.000 2.168 68 G HA2 -0.338 3.618 3.960 -0.008 0.000 0.257 68 G HA3 -0.338 3.618 3.960 -0.008 0.000 0.257 68 G C -0.205 174.710 174.900 0.026 0.000 0.997 68 G CA 0.833 45.948 45.100 0.025 0.000 0.708 68 G HN 0.496 nan 8.290 nan 0.000 0.520 69 Q N -0.211 119.606 119.800 0.029 0.000 2.397 69 Q HA 0.432 4.767 4.340 -0.008 0.000 0.275 69 Q C -0.038 175.987 176.000 0.042 0.000 1.090 69 Q CA -0.671 55.151 55.803 0.032 0.000 0.809 69 Q CB 1.548 30.303 28.738 0.028 0.000 1.362 69 Q HN 0.596 nan 8.270 nan 0.000 0.431 70 E N 0.783 121.011 120.200 0.048 0.000 2.383 70 E HA 0.320 4.665 4.350 -0.008 0.000 0.264 70 E C -0.078 176.567 176.600 0.074 0.000 1.050 70 E CA -0.258 56.182 56.400 0.068 0.000 0.896 70 E CB 1.032 30.777 29.700 0.074 0.000 0.982 70 E HN 0.384 nan 8.360 nan 0.000 0.424 71 V N -0.592 119.385 119.914 0.105 0.000 3.074 71 V HA 0.535 4.650 4.120 -0.008 0.000 0.314 71 V C -0.600 175.586 176.094 0.153 0.000 1.117 71 V CA -1.317 61.044 62.300 0.102 0.000 1.014 71 V CB 1.803 33.680 31.823 0.089 0.000 1.057 71 V HN 0.373 nan 8.190 nan 0.000 0.438 72 K N 1.744 122.201 120.400 0.094 0.000 2.237 72 K HA 0.643 4.958 4.320 -0.008 0.000 0.270 72 K C -0.782 175.900 176.600 0.137 0.000 1.015 72 K CA 0.203 56.515 56.287 0.042 0.000 0.949 72 K CB 0.576 33.068 32.500 -0.013 0.000 0.976 72 K HN 0.938 nan 8.250 nan 0.000 0.472 73 Y N -1.983 118.322 120.300 0.009 0.000 2.624 73 Y HA 0.739 5.284 4.550 -0.008 0.000 0.334 73 Y C -1.495 174.408 175.900 0.006 0.000 1.155 73 Y CA -1.610 56.495 58.100 0.008 0.000 1.046 73 Y CB 1.102 39.568 38.460 0.010 0.000 1.316 73 Y HN 0.489 nan 8.280 nan 0.000 0.457 74 A N 2.738 125.616 122.820 0.096 0.000 2.449 74 A HA 0.768 5.083 4.320 -0.008 0.000 0.302 74 A C -2.002 175.648 177.584 0.109 0.000 1.048 74 A CA -0.886 51.158 52.037 0.013 0.000 0.708 74 A CB 1.454 20.442 19.000 -0.021 0.000 1.274 74 A HN 0.822 nan 8.150 nan 0.000 0.410 75 L N 2.384 123.661 121.223 0.090 0.000 2.282 75 L HA 0.584 4.919 4.340 -0.008 0.000 0.288 75 L C 1.063 177.955 176.870 0.036 0.000 1.033 75 L CA -0.432 54.458 54.840 0.083 0.000 0.807 75 L CB 1.727 43.845 42.059 0.097 0.000 1.209 75 L HN 0.909 nan 8.230 nan 0.000 0.423 76 G N 1.716 110.531 108.800 0.025 0.000 2.557 76 G HA2 0.186 4.141 3.960 -0.008 0.000 0.292 76 G HA3 0.186 4.141 3.960 -0.008 0.000 0.292 76 G C -0.504 174.397 174.900 0.002 0.000 1.237 76 G CA -0.467 44.639 45.100 0.008 0.000 0.978 76 G HN 0.634 nan 8.290 nan 0.000 0.498 77 E N -0.533 119.664 120.200 -0.005 0.000 2.413 77 E HA 0.053 4.398 4.350 -0.008 0.000 0.263 77 E C 0.660 177.249 176.600 -0.017 0.000 1.015 77 E CA -0.295 56.100 56.400 -0.009 0.000 0.916 77 E CB 0.508 30.201 29.700 -0.011 0.000 0.947 77 E HN 0.405 nan 8.360 nan 0.000 0.440 78 R N 2.927 123.417 120.500 -0.017 0.000 2.537 78 R HA -0.037 4.299 4.340 -0.008 0.000 0.280 78 R C -0.301 175.969 176.300 -0.050 0.000 1.058 78 R CA 0.493 56.575 56.100 -0.029 0.000 1.057 78 R CB 0.495 30.784 30.300 -0.018 0.000 0.973 78 R HN 0.533 nan 8.270 nan 0.000 0.438 79 Q N 3.472 123.222 119.800 -0.085 0.000 2.788 79 Q HA 0.128 4.464 4.340 -0.008 0.000 0.278 79 Q C -0.175 175.700 176.000 -0.209 0.000 1.126 79 Q CA -0.252 55.474 55.803 -0.129 0.000 1.017 79 Q CB 1.158 29.810 28.738 -0.144 0.000 1.219 79 Q HN 0.994 nan 8.270 nan 0.000 0.503 80 S N 0.622 116.246 115.700 -0.127 0.000 3.938 80 S HA -0.361 4.104 4.470 -0.008 0.000 0.624 80 S C 0.992 175.521 174.600 -0.117 0.000 2.186 80 S CA 1.932 60.074 58.200 -0.096 0.000 4.144 80 S CB -1.068 62.078 63.200 -0.089 0.000 0.230 80 S HN 0.836 nan 8.310 nan 0.000 0.755 81 Y N 0.989 121.290 120.300 0.002 0.000 2.483 81 Y HA 0.222 4.764 4.550 -0.012 0.000 0.291 81 Y C 1.949 177.829 175.900 -0.033 0.000 1.143 81 Y CA 1.400 59.494 58.100 -0.010 0.000 1.289 81 Y CB -0.498 37.951 38.460 -0.019 0.000 0.983 81 Y HN 0.404 nan 8.280 nan 0.000 0.556 82 K N 0.912 120.994 120.400 -0.531 0.000 2.418 82 K HA 0.258 4.574 4.320 -0.008 0.000 0.195 82 K C 1.271 177.790 176.600 -0.135 0.000 1.035 82 K CA 0.483 56.591 56.287 -0.297 0.000 1.003 82 K CB -0.119 32.159 32.500 -0.370 0.000 0.793 82 K HN 0.610 nan 8.250 nan 0.000 0.494 83 G N 0.720 109.454 108.800 -0.111 0.000 2.584 83 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.229 83 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.229 83 G C -0.748 174.119 174.900 -0.055 0.000 1.320 83 G CA -0.505 44.562 45.100 -0.054 0.000 0.891 83 G HN 0.161 nan 8.290 nan 0.000 0.573 84 S N 2.791 118.472 115.700 -0.032 0.000 2.473 84 S HA 0.745 5.210 4.470 -0.008 0.000 0.307 84 S C -2.525 172.066 174.600 -0.015 0.000 1.094 84 S CA -0.649 57.538 58.200 -0.021 0.000 1.070 84 S CB 2.708 65.906 63.200 -0.003 0.000 1.019 84 S HN 0.775 nan 8.310 nan 0.000 0.480 85 P HA 0.226 nan 4.420 nan 0.000 0.279 85 P C -1.133 176.177 177.300 0.015 0.000 1.239 85 P CA -0.490 62.607 63.100 -0.005 0.000 0.789 85 P CB 0.688 32.385 31.700 -0.006 0.000 0.933 86 M N 2.709 122.319 119.600 0.018 0.000 2.078 86 M HA 0.278 4.753 4.480 -0.008 0.000 0.320 86 M C -0.324 176.007 176.300 0.052 0.000 0.969 86 M CA -0.563 54.767 55.300 0.049 0.000 0.929 86 M CB 1.050 33.663 32.600 0.021 0.000 1.504 86 M HN 0.313 nan 8.290 nan 0.000 0.419 87 E N 5.576 125.822 120.200 0.076 0.000 2.174 87 E HA 0.456 4.801 4.350 -0.008 0.000 0.282 87 E C -1.514 175.147 176.600 0.103 0.000 0.992 87 E CA -0.471 55.968 56.400 0.065 0.000 0.803 87 E CB 1.102 30.829 29.700 0.046 0.000 1.090 87 E HN 0.752 nan 8.360 nan 0.000 0.396 88 I N 3.242 123.860 120.570 0.081 0.000 2.404 88 I HA 0.186 4.351 4.170 -0.008 0.000 0.293 88 I C -0.309 175.850 176.117 0.070 0.000 0.992 88 I CA -0.762 60.598 61.300 0.101 0.000 1.149 88 I CB 2.042 40.083 38.000 0.068 0.000 1.315 88 I HN 0.393 nan 8.210 nan 0.000 0.446 89 S N 7.075 122.820 115.700 0.075 0.000 2.416 89 S HA 0.431 4.896 4.470 -0.008 0.000 0.287 89 S C 0.015 174.642 174.600 0.045 0.000 1.139 89 S CA -0.634 57.595 58.200 0.048 0.000 1.058 89 S CB 0.186 63.409 63.200 0.038 0.000 0.967 89 S HN 0.328 nan 8.310 nan 0.000 0.495 90 L N 5.737 126.981 121.223 0.034 0.000 2.453 90 L HA 0.190 4.526 4.340 -0.008 0.000 0.272 90 L C -0.789 176.097 176.870 0.027 0.000 1.182 90 L CA -1.359 53.499 54.840 0.030 0.000 0.858 90 L CB 0.206 42.280 42.059 0.024 0.000 1.120 90 L HN 0.437 nan 8.230 nan 0.000 0.474 91 P HA 0.029 nan 4.420 nan 0.000 0.229 91 P C 0.087 177.398 177.300 0.018 0.000 1.160 91 P CA 1.086 64.199 63.100 0.023 0.000 0.777 91 P CB 0.525 32.240 31.700 0.025 0.000 0.814 92 I N -0.651 119.929 120.570 0.017 0.000 2.610 92 I HA 0.378 4.544 4.170 -0.008 0.000 0.289 92 I C -0.191 175.933 176.117 0.012 0.000 1.163 92 I CA -1.497 59.811 61.300 0.013 0.000 1.044 92 I CB 2.174 40.181 38.000 0.012 0.000 1.251 92 I HN -0.220 nan 8.210 nan 0.000 0.424 93 A N 7.254 130.081 122.820 0.011 0.000 2.540 93 A HA 0.462 4.778 4.320 -0.008 0.000 0.239 93 A C -0.299 177.290 177.584 0.009 0.000 1.061 93 A CA 0.345 52.388 52.037 0.010 0.000 0.758 93 A CB 0.102 19.107 19.000 0.008 0.000 0.991 93 A HN 0.668 nan 8.150 nan 0.000 0.502 94 L N 2.385 123.614 121.223 0.009 0.000 2.334 94 L HA 0.483 4.819 4.340 -0.008 0.000 0.275 94 L C 0.855 177.729 176.870 0.006 0.000 1.036 94 L CA -0.583 54.262 54.840 0.008 0.000 0.807 94 L CB 1.821 43.886 42.059 0.009 0.000 1.231 94 L HN 0.885 nan 8.230 nan 0.000 0.438 95 S N 0.850 116.553 115.700 0.005 0.000 2.693 95 S HA 0.331 4.797 4.470 -0.008 0.000 0.276 95 S C -0.298 174.305 174.600 0.004 0.000 1.192 95 S CA -0.926 57.276 58.200 0.004 0.000 0.994 95 S CB 1.380 64.581 63.200 0.002 0.000 1.012 95 S HN 0.568 nan 8.310 nan 0.000 0.550 96 K N 0.728 121.130 120.400 0.003 0.000 2.484 96 K HA 0.004 4.319 4.320 -0.008 0.000 0.280 96 K C -0.044 176.556 176.600 0.001 0.000 1.013 96 K CA 0.455 56.743 56.287 0.003 0.000 1.029 96 K CB -0.187 32.314 32.500 0.002 0.000 0.902 96 K HN 0.691 nan 8.250 nan 0.000 0.481 97 N N 1.166 119.867 118.700 0.002 0.000 2.936 97 N HA -0.234 4.502 4.740 -0.008 0.000 0.236 97 N C -0.601 174.909 175.510 0.000 0.000 0.930 97 N CA 0.974 54.024 53.050 0.000 0.000 0.966 97 N CB -0.935 37.550 38.487 -0.003 0.000 1.090 97 N HN 0.777 nan 8.380 nan 0.000 0.592 98 Q N 0.925 120.726 119.800 0.002 0.000 2.352 98 Q HA 0.229 4.564 4.340 -0.008 0.000 0.260 98 Q C -0.561 175.442 176.000 0.005 0.000 0.976 98 Q CA 0.383 56.187 55.803 0.002 0.000 0.881 98 Q CB 0.631 29.371 28.738 0.004 0.000 1.235 98 Q HN 0.163 nan 8.270 nan 0.000 0.419 99 E N 3.298 123.501 120.200 0.004 0.000 2.199 99 E HA 0.510 4.855 4.350 -0.008 0.000 0.269 99 E C -0.832 175.774 176.600 0.011 0.000 0.899 99 E CA -0.574 55.831 56.400 0.008 0.000 0.772 99 E CB 1.554 31.257 29.700 0.006 0.000 1.155 99 E HN 0.583 nan 8.360 nan 0.000 0.408 100 I N -1.813 118.767 120.570 0.017 0.000 3.074 100 I HA 0.622 4.787 4.170 -0.008 0.000 0.310 100 I C -1.087 175.048 176.117 0.029 0.000 1.153 100 I CA -1.246 60.066 61.300 0.020 0.000 0.993 100 I CB 1.860 39.872 38.000 0.019 0.000 1.237 100 I HN 0.133 nan 8.210 nan 0.000 0.443 101 V N 4.013 123.947 119.914 0.032 0.000 2.398 101 V HA 0.494 4.609 4.120 -0.008 0.000 0.286 101 V C -0.111 176.008 176.094 0.041 0.000 1.026 101 V CA -0.346 61.981 62.300 0.045 0.000 0.868 101 V CB 1.391 33.245 31.823 0.052 0.000 0.982 101 V HN 0.482 nan 8.190 nan 0.000 0.443 102 I N 3.952 124.546 120.570 0.040 0.000 2.382 102 I HA 0.397 4.563 4.170 -0.008 0.000 0.285 102 I C 0.135 176.272 176.117 0.033 0.000 1.007 102 I CA -0.268 61.050 61.300 0.030 0.000 1.142 102 I CB 1.587 39.597 38.000 0.016 0.000 1.289 102 I HN 0.664 nan 8.210 nan 0.000 0.453 103 E N 7.898 128.121 120.200 0.038 0.000 2.081 103 E HA 0.433 4.778 4.350 -0.008 0.000 0.281 103 E C -1.051 175.568 176.600 0.031 0.000 0.986 103 E CA -0.529 55.900 56.400 0.048 0.000 0.796 103 E CB 0.926 30.661 29.700 0.057 0.000 1.085 103 E HN 0.526 nan 8.360 nan 0.000 0.398 104 I N 3.372 123.968 120.570 0.042 0.000 2.339 104 I HA 0.165 4.330 4.170 -0.008 0.000 0.290 104 I C -0.103 176.107 176.117 0.155 0.000 0.994 104 I CA -0.579 60.742 61.300 0.035 0.000 1.191 104 I CB 1.908 39.892 38.000 -0.026 0.000 1.343 104 I HN 0.341 nan 8.210 nan 0.000 0.458 105 S N 6.798 122.549 115.700 0.085 0.000 2.452 105 S HA 0.653 5.119 4.470 -0.008 0.000 0.284 105 S C -0.528 174.142 174.600 0.116 0.000 1.171 105 S CA -0.458 57.781 58.200 0.066 0.000 1.064 105 S CB 0.322 63.524 63.200 0.002 0.000 0.967 105 S HN 0.469 nan 8.310 nan 0.000 0.484 106 F N 0.690 120.608 119.950 -0.054 0.000 2.754 106 F HA 0.841 5.364 4.527 -0.007 0.000 0.320 106 F C -0.858 174.923 175.800 -0.031 0.000 1.156 106 F CA -1.265 56.705 58.000 -0.050 0.000 0.950 106 F CB 1.289 40.253 39.000 -0.059 0.000 1.388 106 F HN 0.455 nan 8.300 nan 0.000 0.485 107 E N 0.601 120.800 120.200 -0.002 0.000 2.335 107 E HA 0.422 4.767 4.350 -0.008 0.000 0.280 107 E C -1.423 175.265 176.600 0.146 0.000 0.918 107 E CA -0.817 55.539 56.400 -0.074 0.000 0.765 107 E CB 2.204 31.858 29.700 -0.078 0.000 1.218 107 E HN 0.965 nan 8.360 nan 0.000 0.425 108 T N 0.657 115.301 114.554 0.150 0.000 2.849 108 T HA 0.360 4.705 4.350 -0.008 0.000 0.284 108 T C 0.423 175.171 174.700 0.080 0.000 1.004 108 T CA -0.672 61.526 62.100 0.164 0.000 1.021 108 T CB 1.537 70.524 68.868 0.198 0.000 1.013 108 T HN 0.287 nan 8.240 nan 0.000 0.527 109 S N 0.991 116.733 115.700 0.071 0.000 2.585 109 S HA 0.391 4.856 4.470 -0.008 0.000 0.277 109 S C -1.754 172.856 174.600 0.017 0.000 1.241 109 S CA -1.680 56.534 58.200 0.022 0.000 1.041 109 S CB 0.657 63.871 63.200 0.023 0.000 0.987 109 S HN 0.548 nan 8.310 nan 0.000 0.512 110 P HA -0.043 nan 4.420 nan 0.000 0.221 110 P C 0.819 178.115 177.300 -0.008 0.000 1.145 110 P CA 0.947 63.959 63.100 -0.147 0.000 0.795 110 P CB 0.119 31.686 31.700 -0.220 0.000 0.775 111 K N -0.120 120.282 120.400 0.003 0.000 2.487 111 K HA 0.048 4.363 4.320 -0.008 0.000 0.192 111 K C 0.415 177.032 176.600 0.028 0.000 1.027 111 K CA -0.036 56.259 56.287 0.012 0.000 1.054 111 K CB -0.208 32.292 32.500 0.001 0.000 0.824 111 K HN -0.086 nan 8.250 nan 0.000 0.510 112 S N 1.133 116.871 115.700 0.064 0.000 2.810 112 S HA -0.082 4.383 4.470 -0.008 0.000 0.329 112 S C 1.022 175.617 174.600 -0.008 0.000 1.231 112 S CA 0.361 58.594 58.200 0.055 0.000 1.042 112 S CB 0.446 63.701 63.200 0.091 0.000 0.756 112 S HN 0.499 nan 8.310 nan 0.000 0.504 113 S N 3.989 119.693 115.700 0.007 0.000 2.555 113 S HA 0.093 4.558 4.470 -0.008 0.000 0.230 113 S C 1.487 175.965 174.600 -0.202 0.000 0.978 113 S CA 0.323 58.481 58.200 -0.071 0.000 0.934 113 S CB -0.131 63.112 63.200 0.072 0.000 0.766 113 S HN 0.909 nan 8.310 nan 0.000 0.533 114 A N 0.667 123.440 122.820 -0.078 0.000 2.195 114 A HA 0.562 4.878 4.320 -0.008 0.000 0.210 114 A C 0.668 178.193 177.584 -0.098 0.000 1.165 114 A CA -0.090 51.916 52.037 -0.053 0.000 0.806 114 A CB -0.041 18.986 19.000 0.045 0.000 0.847 114 A HN 0.525 nan 8.150 nan 0.000 0.482 115 L N -0.991 120.116 121.223 -0.194 0.000 2.323 115 L HA 0.570 4.906 4.340 -0.008 0.000 0.265 115 L C -0.379 176.172 176.870 -0.531 0.000 1.012 115 L CA -0.697 53.929 54.840 -0.357 0.000 0.820 115 L CB 1.923 43.766 42.059 -0.360 0.000 1.334 115 L HN 0.259 nan 8.230 nan 0.000 0.427 116 Q N 0.898 120.237 119.800 -0.769 0.000 2.292 116 Q HA 0.350 4.686 4.340 -0.008 0.000 0.270 116 Q C -2.123 173.560 176.000 -0.527 0.000 1.024 116 Q CA -0.562 54.845 55.803 -0.659 0.000 0.768 116 Q CB 1.664 29.906 28.738 -0.826 0.000 1.250 116 Q HN 0.492 nan 8.270 nan 0.000 0.447 117 W N 5.221 126.420 121.300 -0.168 0.000 2.349 117 W HA 0.499 5.154 4.660 -0.008 0.000 0.309 117 W C -0.787 175.768 176.519 0.061 0.000 1.083 117 W CA -0.419 56.921 57.345 -0.008 0.000 1.224 117 W CB 0.861 30.316 29.460 -0.009 0.000 1.256 117 W HN 0.422 nan 8.180 nan 0.000 0.461 118 L N 3.791 125.225 121.223 0.352 0.000 2.329 118 L HA 0.569 4.904 4.340 -0.008 0.000 0.279 118 L C 0.812 177.844 176.870 0.269 0.000 1.014 118 L CA -1.051 53.948 54.840 0.264 0.000 0.814 118 L CB 1.458 43.656 42.059 0.231 0.000 1.257 118 L HN 0.415 nan 8.230 nan 0.000 0.424 119 T N -1.239 113.423 114.554 0.180 0.000 2.788 119 T HA 0.249 4.594 4.350 -0.008 0.000 0.287 119 T C -1.931 172.829 174.700 0.100 0.000 1.007 119 T CA -1.557 60.622 62.100 0.132 0.000 1.005 119 T CB 1.191 70.109 68.868 0.084 0.000 1.012 119 T HN 0.326 nan 8.240 nan 0.000 0.530 120 P HA -0.124 nan 4.420 nan 0.000 0.216 120 P C 1.435 178.755 177.300 0.033 0.000 1.153 120 P CA 1.193 64.315 63.100 0.037 0.000 0.858 120 P CB 0.027 31.721 31.700 -0.011 0.000 0.789 121 E N -0.214 120.003 120.200 0.028 0.000 2.209 121 E HA -0.241 4.104 4.350 -0.008 0.000 0.196 121 E C 1.607 178.227 176.600 0.034 0.000 0.993 121 E CA 0.965 57.379 56.400 0.023 0.000 0.819 121 E CB -0.238 29.473 29.700 0.018 0.000 0.745 121 E HN 0.344 nan 8.360 nan 0.000 0.477 122 Q N 0.194 120.023 119.800 0.050 0.000 2.403 122 Q HA 0.011 4.347 4.340 -0.008 0.000 0.203 122 Q C 0.538 176.556 176.000 0.031 0.000 0.932 122 Q CA 0.756 56.592 55.803 0.055 0.000 0.945 122 Q CB 0.671 29.458 28.738 0.082 0.000 1.045 122 Q HN 0.249 nan 8.270 nan 0.000 0.511 123 T N -4.442 110.128 114.554 0.026 0.000 2.910 123 T HA 0.318 4.664 4.350 -0.008 0.000 0.279 123 T C 1.080 175.784 174.700 0.007 0.000 0.989 123 T CA -0.636 61.461 62.100 -0.005 0.000 0.968 123 T CB 1.659 70.554 68.868 0.046 0.000 1.135 123 T HN -0.185 nan 8.240 nan 0.000 0.562 124 S N 0.190 115.893 115.700 0.005 0.000 2.371 124 S HA 0.101 4.566 4.470 -0.008 0.000 0.224 124 S C 2.288 176.907 174.600 0.032 0.000 1.029 124 S CA 1.036 59.247 58.200 0.019 0.000 0.978 124 S CB -0.968 62.245 63.200 0.022 0.000 0.833 124 S HN 0.940 nan 8.310 nan 0.000 0.466 125 G N 0.894 109.725 108.800 0.053 0.000 2.421 125 G HA2 -0.101 3.854 3.960 -0.008 0.000 0.217 125 G HA3 -0.101 3.854 3.960 -0.008 0.000 0.217 125 G C 0.483 175.394 174.900 0.018 0.000 1.143 125 G CA 0.757 45.888 45.100 0.052 0.000 0.784 125 G HN 0.303 nan 8.290 nan 0.000 0.541 126 K N -0.836 119.573 120.400 0.015 0.000 3.500 126 K HA -0.203 4.113 4.320 -0.008 0.000 0.313 126 K C 0.952 177.520 176.600 -0.053 0.000 1.338 126 K CA 1.593 57.875 56.287 -0.008 0.000 0.963 126 K CB -1.584 30.911 32.500 -0.008 0.000 1.267 126 K HN 0.643 nan 8.250 nan 0.000 0.448 127 E N -0.314 119.823 120.200 -0.104 0.000 2.421 127 E HA 0.042 4.387 4.350 -0.008 0.000 0.209 127 E C -0.071 176.272 176.600 -0.429 0.000 0.871 127 E CA -0.054 56.178 56.400 -0.280 0.000 1.064 127 E CB 0.592 30.058 29.700 -0.389 0.000 1.075 127 E HN 0.347 nan 8.360 nan 0.000 0.513 128 H N 0.672 119.739 119.070 -0.005 0.000 2.622 128 H HA 0.344 4.896 4.556 -0.008 0.000 0.363 128 H C -2.336 172.962 175.328 -0.050 0.000 1.151 128 H CA -2.153 53.864 56.048 -0.051 0.000 1.184 128 H CB 1.628 31.363 29.762 -0.045 0.000 1.643 128 H HN 0.124 nan 8.280 nan 0.000 0.531 129 P HA 0.147 nan 4.420 nan 0.000 0.289 129 P C -1.054 176.283 177.300 0.062 0.000 1.299 129 P CA -0.135 62.933 63.100 -0.053 0.000 0.766 129 P CB 1.567 33.087 31.700 -0.300 0.000 1.226 130 Y N -0.983 119.409 120.300 0.153 0.000 2.558 130 Y HA 0.546 5.092 4.550 -0.008 0.000 0.333 130 Y C -1.761 174.341 175.900 0.337 0.000 1.125 130 Y CA -1.038 57.204 58.100 0.237 0.000 1.039 130 Y CB 1.560 40.123 38.460 0.172 0.000 1.331 130 Y HN 0.296 nan 8.280 nan 0.000 0.456 131 L N 7.011 128.380 121.223 0.243 0.000 2.431 131 L HA 0.793 5.129 4.340 -0.008 0.000 0.266 131 L C -2.036 174.813 176.870 -0.036 0.000 0.978 131 L CA -0.777 53.996 54.840 -0.112 0.000 0.822 131 L CB 1.550 43.270 42.059 -0.565 0.000 1.310 131 L HN 0.476 nan 8.230 nan 0.000 0.409 132 F N 1.940 121.850 119.950 -0.067 0.000 2.601 132 F HA 0.902 5.424 4.527 -0.008 0.000 0.309 132 F C -0.595 175.236 175.800 0.052 0.000 1.089 132 F CA -0.558 57.469 58.000 0.044 0.000 0.940 132 F CB 1.221 40.359 39.000 0.230 0.000 1.273 132 F HN 0.597 nan 8.300 nan 0.000 0.450 133 S N 1.772 117.685 115.700 0.355 0.000 2.681 133 S HA 0.768 5.234 4.470 -0.008 0.000 0.299 133 S C -0.875 173.975 174.600 0.418 0.000 1.113 133 S CA -0.550 57.777 58.200 0.212 0.000 1.013 133 S CB 1.865 65.100 63.200 0.058 0.000 1.076 133 S HN 0.968 nan 8.310 nan 0.000 0.534 134 Q N 0.380 120.338 119.800 0.262 0.000 3.345 134 Q HA 0.383 4.718 4.340 -0.008 0.000 0.204 134 Q C -0.646 175.430 176.000 0.126 0.000 0.847 134 Q CA -0.468 55.481 55.803 0.244 0.000 0.780 134 Q CB -0.011 28.939 28.738 0.354 0.000 1.426 134 Q HN 0.767 nan 8.270 nan 0.000 0.460 135 C N 1.543 120.893 119.300 0.084 0.000 2.467 135 C HA 0.117 4.573 4.460 -0.008 0.000 0.279 135 C C 1.148 176.205 174.990 0.112 0.000 1.347 135 C CA 0.192 59.278 59.018 0.114 0.000 1.748 135 C CB -0.285 27.494 27.740 0.064 0.000 1.977 135 C HN 0.760 nan 8.230 nan 0.000 0.501 136 Q N 0.292 120.115 119.800 0.039 0.000 2.337 136 Q HA 0.346 4.681 4.340 -0.008 0.000 0.270 136 Q C 0.844 176.675 176.000 -0.280 0.000 1.002 136 Q CA 0.227 55.921 55.803 -0.180 0.000 0.888 136 Q CB 0.930 29.537 28.738 -0.219 0.000 1.222 136 Q HN 0.496 nan 8.270 nan 0.000 0.400 137 A N 4.960 127.428 122.820 -0.587 0.000 1.862 137 A HA 0.041 4.357 4.320 -0.008 0.000 0.211 137 A C 1.168 178.366 177.584 -0.644 0.000 1.220 137 A CA 0.874 52.235 52.037 -1.128 0.000 0.616 137 A CB -0.052 17.816 19.000 -1.887 0.000 0.878 137 A HN 0.829 nan 8.150 nan 0.000 0.453 138 I N -4.508 115.694 120.570 -0.612 0.000 3.158 138 I HA 0.422 4.587 4.170 -0.008 0.000 0.344 138 I C 0.156 176.019 176.117 -0.424 0.000 1.459 138 I CA -0.308 60.781 61.300 -0.352 0.000 0.956 138 I CB 0.072 37.930 38.000 -0.236 0.000 1.793 138 I HN 0.164 nan 8.210 nan 0.000 0.522 139 H N -0.221 118.819 119.070 -0.049 0.000 2.705 139 H HA 0.144 4.696 4.556 -0.008 0.000 0.269 139 H C 1.894 177.210 175.328 -0.019 0.000 0.998 139 H CA 0.118 56.152 56.048 -0.024 0.000 1.193 139 H CB 0.631 30.383 29.762 -0.018 0.000 1.485 139 H HN 0.685 nan 8.280 nan 0.000 0.521 140 C N 2.380 121.717 119.300 0.061 0.000 2.411 140 C HA -0.144 4.312 4.460 -0.008 0.000 0.279 140 C C 2.957 177.928 174.990 -0.031 0.000 1.288 140 C CA 1.192 60.215 59.018 0.008 0.000 1.764 140 C CB -0.742 26.996 27.740 -0.003 0.000 1.974 140 C HN 0.624 nan 8.230 nan 0.000 0.498 141 R N 0.904 121.389 120.500 -0.025 0.000 2.293 141 R HA 0.026 4.362 4.340 -0.008 0.000 0.219 141 R C 1.686 177.962 176.300 -0.041 0.000 1.091 141 R CA 1.551 57.620 56.100 -0.052 0.000 1.004 141 R CB -0.541 29.736 30.300 -0.038 0.000 0.865 141 R HN 0.492 nan 8.270 nan 0.000 0.469 142 A N 0.567 123.391 122.820 0.007 0.000 2.275 142 A HA 0.265 4.581 4.320 -0.008 0.000 0.212 142 A C 1.643 179.243 177.584 0.027 0.000 1.201 142 A CA 0.043 52.100 52.037 0.034 0.000 0.843 142 A CB 0.004 19.057 19.000 0.088 0.000 0.873 142 A HN 0.337 nan 8.150 nan 0.000 0.492 143 I N -1.262 119.297 120.570 -0.018 0.000 3.971 143 I HA 0.210 4.376 4.170 -0.008 0.000 0.303 143 I C -0.279 175.758 176.117 -0.132 0.000 1.233 143 I CA 0.307 61.605 61.300 -0.004 0.000 1.346 143 I CB 0.736 38.720 38.000 -0.026 0.000 1.273 143 I HN 0.356 nan 8.210 nan 0.000 0.448 144 L N -2.981 118.053 121.223 -0.315 0.000 2.622 144 L HA 0.653 4.988 4.340 -0.008 0.000 0.258 144 L C -3.170 173.419 176.870 -0.468 0.000 0.996 144 L CA -1.983 52.428 54.840 -0.715 0.000 0.858 144 L CB 0.494 42.140 42.059 -0.688 0.000 1.449 144 L HN -0.283 nan 8.230 nan 0.000 0.411 145 P HA 0.417 nan 4.420 nan 0.000 0.271 145 P C -0.850 176.324 177.300 -0.210 0.000 1.220 145 P CA -0.221 62.710 63.100 -0.281 0.000 0.768 145 P CB 0.556 32.100 31.700 -0.259 0.000 0.848 146 C N 0.802 120.021 119.300 -0.135 0.000 3.259 146 C HA 0.367 4.822 4.460 -0.008 0.000 0.344 146 C C -0.894 174.064 174.990 -0.052 0.000 1.401 146 C CA -0.913 58.048 59.018 -0.095 0.000 1.219 146 C CB 0.845 28.523 27.740 -0.104 0.000 1.521 146 C HN 0.433 nan 8.230 nan 0.000 0.455 147 Q N 1.096 120.877 119.800 -0.031 0.000 2.553 147 Q HA 0.188 4.523 4.340 -0.008 0.000 0.221 147 Q C -0.574 175.431 176.000 0.010 0.000 1.219 147 Q CA 0.157 55.955 55.803 -0.008 0.000 0.955 147 Q CB 0.308 29.046 28.738 -0.002 0.000 1.399 147 Q HN 0.604 nan 8.270 nan 0.000 0.551 148 D N 2.330 122.741 120.400 0.018 0.000 2.662 148 D HA 0.004 4.639 4.640 -0.008 0.000 0.228 148 D C -0.853 175.515 176.300 0.113 0.000 1.093 148 D CA 0.465 54.500 54.000 0.057 0.000 1.075 148 D CB 0.051 40.874 40.800 0.037 0.000 1.122 148 D HN 0.282 nan 8.370 nan 0.000 0.475 149 T N 0.868 115.484 114.554 0.103 0.000 2.993 149 T HA 0.375 4.720 4.350 -0.008 0.000 0.312 149 T C -2.433 172.298 174.700 0.052 0.000 1.115 149 T CA -1.564 60.583 62.100 0.079 0.000 1.027 149 T CB 2.090 70.972 68.868 0.024 0.000 1.116 149 T HN -0.080 nan 8.240 nan 0.000 0.464 150 P HA 0.076 nan 4.420 nan 0.000 0.245 150 P C 1.062 178.324 177.300 -0.063 0.000 1.212 150 P CA 0.222 63.309 63.100 -0.022 0.000 0.774 150 P CB -0.038 31.514 31.700 -0.247 0.000 0.999 151 S N -1.659 114.000 115.700 -0.068 0.000 2.562 151 S HA 0.084 4.549 4.470 -0.008 0.000 0.221 151 S C 0.773 175.363 174.600 -0.017 0.000 0.975 151 S CA -0.066 58.105 58.200 -0.049 0.000 0.918 151 S CB -0.556 62.618 63.200 -0.043 0.000 0.772 151 S HN -0.071 nan 8.310 nan 0.000 0.531 152 V N 1.767 121.679 119.914 -0.002 0.000 2.540 152 V HA 0.486 4.601 4.120 -0.008 0.000 0.302 152 V C -0.511 175.592 176.094 0.016 0.000 1.035 152 V CA -0.779 61.526 62.300 0.009 0.000 0.873 152 V CB 1.866 33.696 31.823 0.010 0.000 0.992 152 V HN 0.232 nan 8.190 nan 0.000 0.428 153 K N 5.444 125.857 120.400 0.023 0.000 2.345 153 K HA 0.832 5.148 4.320 -0.008 0.000 0.255 153 K C -1.169 175.457 176.600 0.042 0.000 0.934 153 K CA -0.630 55.677 56.287 0.034 0.000 0.801 153 K CB 2.420 34.951 32.500 0.052 0.000 1.137 153 K HN 0.659 nan 8.250 nan 0.000 0.424 154 L N -1.318 119.936 121.223 0.052 0.000 2.359 154 L HA 0.664 5.000 4.340 -0.008 0.000 0.256 154 L C -0.091 176.841 176.870 0.103 0.000 1.026 154 L CA -0.939 53.942 54.840 0.068 0.000 0.828 154 L CB 1.849 43.935 42.059 0.044 0.000 1.406 154 L HN 0.596 nan 8.230 nan 0.000 0.413 155 T N -1.497 113.137 114.554 0.133 0.000 2.912 155 T HA 0.744 5.090 4.350 -0.008 0.000 0.280 155 T C -0.709 174.043 174.700 0.087 0.000 0.989 155 T CA -0.398 61.797 62.100 0.158 0.000 0.995 155 T CB 1.389 70.396 68.868 0.232 0.000 1.077 155 T HN 0.942 nan 8.240 nan 0.000 0.531 156 Y N -1.689 118.557 120.300 -0.090 0.000 2.624 156 Y HA 0.696 5.242 4.550 -0.007 0.000 0.334 156 Y C -1.009 174.892 175.900 0.001 0.000 1.155 156 Y CA -1.144 56.775 58.100 -0.302 0.000 1.046 156 Y CB 1.020 39.372 38.460 -0.180 0.000 1.316 156 Y HN 1.041 nan 8.280 nan 0.000 0.457 157 T N 0.232 114.969 114.554 0.306 0.000 2.903 157 T HA 0.985 5.331 4.350 -0.008 0.000 0.299 157 T C -0.871 174.119 174.700 0.483 0.000 1.093 157 T CA -0.302 62.042 62.100 0.408 0.000 1.002 157 T CB 1.687 70.853 68.868 0.497 0.000 1.127 157 T HN 1.726 nan 8.240 nan 0.000 0.488 158 A N 1.347 124.426 122.820 0.432 0.000 2.594 158 A HA 0.771 5.087 4.320 -0.008 0.000 0.295 158 A C -1.407 176.368 177.584 0.318 0.000 1.071 158 A CA -0.963 51.260 52.037 0.309 0.000 0.685 158 A CB 1.541 20.758 19.000 0.362 0.000 1.285 158 A HN 0.850 nan 8.150 nan 0.000 0.405 159 E N 0.546 120.855 120.200 0.183 0.000 2.241 159 E HA 0.534 4.880 4.350 -0.008 0.000 0.263 159 E C -1.562 175.136 176.600 0.162 0.000 0.882 159 E CA -0.665 55.836 56.400 0.167 0.000 0.769 159 E CB 2.434 32.202 29.700 0.114 0.000 1.185 159 E HN 0.367 nan 8.360 nan 0.000 0.415 160 V N 2.218 122.274 119.914 0.236 0.000 2.443 160 V HA 0.259 4.374 4.120 -0.008 0.000 0.293 160 V C -0.151 176.063 176.094 0.199 0.000 1.021 160 V CA -0.741 61.685 62.300 0.209 0.000 0.848 160 V CB 1.667 33.652 31.823 0.271 0.000 0.998 160 V HN 0.600 nan 8.190 nan 0.000 0.424 161 S N 4.751 120.526 115.700 0.125 0.000 2.489 161 S HA 0.743 5.208 4.470 -0.008 0.000 0.277 161 S C -0.425 174.261 174.600 0.144 0.000 1.230 161 S CA -0.331 57.938 58.200 0.115 0.000 1.053 161 S CB 0.908 64.147 63.200 0.064 0.000 0.955 161 S HN 1.157 nan 8.310 nan 0.000 0.488 162 V N 2.389 122.417 119.914 0.190 0.000 3.159 162 V HA 0.759 4.875 4.120 -0.008 0.000 0.308 162 V C -3.077 173.138 176.094 0.202 0.000 1.190 162 V CA -2.921 59.514 62.300 0.224 0.000 1.037 162 V CB 1.085 33.067 31.823 0.265 0.000 1.060 162 V HN 0.606 nan 8.190 nan 0.000 0.437 163 P HA 0.087 nan 4.420 nan 0.000 0.263 163 P C 0.638 178.004 177.300 0.111 0.000 1.175 163 P CA 0.240 63.426 63.100 0.142 0.000 0.761 163 P CB 0.345 32.117 31.700 0.120 0.000 0.794 164 K N 3.447 123.894 120.400 0.079 0.000 2.281 164 K HA -0.205 4.110 4.320 -0.008 0.000 0.203 164 K C 0.815 177.446 176.600 0.052 0.000 1.046 164 K CA 1.714 58.039 56.287 0.065 0.000 0.938 164 K CB -0.306 32.216 32.500 0.036 0.000 0.737 164 K HN 0.410 nan 8.250 nan 0.000 0.458 165 E N 0.845 121.047 120.200 0.004 0.000 2.358 165 E HA 0.048 4.393 4.350 -0.008 0.000 0.195 165 E C 0.470 176.984 176.600 -0.143 0.000 1.010 165 E CA 0.250 56.601 56.400 -0.082 0.000 0.856 165 E CB -0.011 29.587 29.700 -0.170 0.000 0.795 165 E HN 0.302 nan 8.360 nan 0.000 0.504 166 L N 0.267 121.447 121.223 -0.071 0.000 2.416 166 L HA 0.424 4.760 4.340 -0.008 0.000 0.263 166 L C -0.115 176.780 176.870 0.041 0.000 1.065 166 L CA -1.064 53.736 54.840 -0.068 0.000 0.798 166 L CB 1.128 43.147 42.059 -0.066 0.000 1.267 166 L HN -0.198 nan 8.230 nan 0.000 0.467 167 V N 0.070 119.916 119.914 -0.113 0.000 2.656 167 V HA 0.696 4.811 4.120 -0.008 0.000 0.307 167 V C -0.172 175.587 176.094 -0.557 0.000 1.051 167 V CA -0.615 61.453 62.300 -0.387 0.000 0.893 167 V CB 1.680 33.361 31.823 -0.235 0.000 0.999 167 V HN 0.847 nan 8.190 nan 0.000 0.426 168 A N 5.308 127.543 122.820 -0.975 0.000 2.325 168 A HA 0.989 5.304 4.320 -0.008 0.000 0.333 168 A C -1.001 176.354 177.584 -0.381 0.000 1.155 168 A CA -0.534 51.208 52.037 -0.491 0.000 0.814 168 A CB 1.042 19.944 19.000 -0.164 0.000 1.206 168 A HN 0.786 nan 8.150 nan 0.000 0.482 169 L N 1.305 122.290 121.223 -0.396 0.000 2.465 169 L HA 0.651 4.986 4.340 -0.008 0.000 0.257 169 L C -0.535 175.977 176.870 -0.597 0.000 0.988 169 L CA -0.342 54.229 54.840 -0.449 0.000 0.827 169 L CB 2.335 44.037 42.059 -0.595 0.000 1.397 169 L HN 0.771 nan 8.230 nan 0.000 0.410 170 M N 0.067 119.247 119.600 -0.700 0.000 2.716 170 M HA 0.304 4.779 4.480 -0.008 0.000 0.278 170 M C -0.221 175.971 176.300 -0.179 0.000 1.281 170 M CA -0.732 54.271 55.300 -0.496 0.000 0.814 170 M CB 2.502 34.619 32.600 -0.805 0.000 1.719 170 M HN 0.548 nan 8.290 nan 0.000 0.457 171 S N 0.456 116.128 115.700 -0.046 0.000 4.175 171 S HA 0.635 5.100 4.470 -0.008 0.000 0.193 171 S C -0.308 174.306 174.600 0.023 0.000 1.373 171 S CA -0.313 57.878 58.200 -0.016 0.000 0.908 171 S CB -1.041 62.128 63.200 -0.052 0.000 1.547 171 S HN 0.726 nan 8.310 nan 0.000 0.440 172 A N 1.949 124.770 122.820 0.000 0.000 2.511 172 A HA 0.636 4.952 4.320 -0.008 0.000 0.293 172 A C -1.182 176.468 177.584 0.110 0.000 1.098 172 A CA -0.922 51.105 52.037 -0.016 0.000 0.643 172 A CB 0.476 19.383 19.000 -0.154 0.000 1.302 172 A HN 0.363 nan 8.150 nan 0.000 0.446 173 I N 1.450 122.085 120.570 0.109 0.000 2.395 173 I HA 0.263 4.428 4.170 -0.008 0.000 0.289 173 I C 0.808 177.037 176.117 0.186 0.000 1.023 173 I CA -0.079 61.306 61.300 0.141 0.000 1.350 173 I CB 0.677 38.732 38.000 0.091 0.000 1.409 173 I HN 0.627 nan 8.210 nan 0.000 0.507 174 R N 3.805 124.417 120.500 0.187 0.000 2.484 174 R HA -0.005 4.331 4.340 -0.008 0.000 0.293 174 R C -0.216 176.076 176.300 -0.014 0.000 1.023 174 R CA 0.179 56.326 56.100 0.080 0.000 1.037 174 R CB 0.306 30.678 30.300 0.121 0.000 0.951 174 R HN 0.453 nan 8.270 nan 0.000 0.418 175 D N 1.770 122.085 120.400 -0.143 0.000 2.788 175 D HA 0.224 4.860 4.640 -0.008 0.000 0.289 175 D C -0.116 176.119 176.300 -0.109 0.000 1.340 175 D CA 0.454 54.402 54.000 -0.087 0.000 0.831 175 D CB 0.415 41.182 40.800 -0.055 0.000 1.103 175 D HN 0.773 nan 8.370 nan 0.000 0.476 176 G N 0.960 109.694 108.800 -0.109 0.000 2.619 176 G HA2 0.050 4.005 3.960 -0.008 0.000 0.686 176 G HA3 0.050 4.005 3.960 -0.008 0.000 0.686 176 G C -0.827 173.979 174.900 -0.156 0.000 1.256 176 G CA -0.434 44.608 45.100 -0.097 0.000 0.826 176 G HN 0.358 nan 8.290 nan 0.000 0.619 177 E N -1.637 118.462 120.200 -0.169 0.000 2.383 177 E HA 0.847 5.192 4.350 -0.008 0.000 0.275 177 E C -0.311 176.149 176.600 -0.233 0.000 0.918 177 E CA -0.455 55.754 56.400 -0.317 0.000 0.764 177 E CB 2.493 31.871 29.700 -0.537 0.000 1.252 177 E HN 1.604 nan 8.360 nan 0.000 0.449 178 T N -1.770 112.635 114.554 -0.249 0.000 2.802 178 T HA 0.494 4.840 4.350 -0.008 0.000 0.311 178 T C -3.032 171.582 174.700 -0.144 0.000 1.405 178 T CA -1.880 60.128 62.100 -0.153 0.000 1.016 178 T CB 1.099 69.910 68.868 -0.094 0.000 1.352 178 T HN 0.262 nan 8.240 nan 0.000 0.498 179 P HA 0.296 nan 4.420 nan 0.000 0.271 179 P C -0.843 176.430 177.300 -0.046 0.000 1.218 179 P CA -0.154 62.909 63.100 -0.063 0.000 0.780 179 P CB 0.314 31.990 31.700 -0.039 0.000 0.901 180 D N 3.580 123.963 120.400 -0.028 0.000 2.338 180 D HA 0.086 4.721 4.640 -0.008 0.000 0.255 180 D C -1.557 174.740 176.300 -0.005 0.000 1.237 180 D CA -2.074 51.919 54.000 -0.011 0.000 0.883 180 D CB 0.488 41.292 40.800 0.006 0.000 1.087 180 D HN 0.104 nan 8.370 nan 0.000 0.485 181 P HA -0.127 nan 4.420 nan 0.000 0.218 181 P C 0.388 177.689 177.300 0.002 0.000 1.146 181 P CA 1.166 64.265 63.100 -0.002 0.000 0.813 181 P CB 0.274 31.973 31.700 -0.001 0.000 0.778 182 E N -1.695 118.508 120.200 0.004 0.000 2.478 182 E HA 0.023 4.368 4.350 -0.008 0.000 0.194 182 E C 0.156 176.761 176.600 0.008 0.000 1.045 182 E CA 0.245 56.648 56.400 0.005 0.000 0.868 182 E CB 0.053 29.756 29.700 0.005 0.000 0.885 182 E HN 0.123 nan 8.360 nan 0.000 0.505 183 D N -0.550 119.856 120.400 0.010 0.000 2.362 183 D HA 0.082 4.717 4.640 -0.008 0.000 0.228 183 D C -2.416 173.892 176.300 0.015 0.000 1.326 183 D CA -1.666 52.342 54.000 0.014 0.000 0.927 183 D CB 1.116 41.929 40.800 0.021 0.000 1.501 183 D HN -0.256 nan 8.370 nan 0.000 0.519 184 P HA -0.108 nan 4.420 nan 0.000 0.224 184 P C 1.166 178.476 177.300 0.016 0.000 1.142 184 P CA 0.913 64.019 63.100 0.009 0.000 0.778 184 P CB 0.207 31.911 31.700 0.008 0.000 0.764 185 S N -2.244 113.471 115.700 0.024 0.000 2.603 185 S HA 0.116 4.582 4.470 -0.008 0.000 0.220 185 S C 0.780 175.406 174.600 0.044 0.000 0.967 185 S CA -0.178 58.043 58.200 0.034 0.000 0.920 185 S CB -0.358 62.866 63.200 0.040 0.000 0.773 185 S HN 0.060 nan 8.310 nan 0.000 0.529 186 R N 0.051 120.574 120.500 0.037 0.000 2.888 186 R HA 0.649 4.984 4.340 -0.008 0.000 0.266 186 R C -1.021 175.289 176.300 0.017 0.000 1.020 186 R CA -0.873 55.256 56.100 0.048 0.000 0.963 186 R CB 1.424 31.759 30.300 0.058 0.000 1.197 186 R HN 0.080 nan 8.270 nan 0.000 0.481 187 K N 1.083 121.494 120.400 0.019 0.000 2.375 187 K HA 0.515 4.830 4.320 -0.008 0.000 0.249 187 K C -0.873 175.682 176.600 -0.075 0.000 0.942 187 K CA -0.643 55.592 56.287 -0.088 0.000 0.806 187 K CB 2.091 34.473 32.500 -0.197 0.000 1.227 187 K HN 0.374 nan 8.250 nan 0.000 0.430 188 I N 2.987 123.461 120.570 -0.159 0.000 2.362 188 I HA 0.267 4.433 4.170 -0.008 0.000 0.289 188 I C -1.029 174.962 176.117 -0.211 0.000 0.994 188 I CA -0.765 60.490 61.300 -0.075 0.000 1.158 188 I CB 0.773 38.751 38.000 -0.037 0.000 1.315 188 I HN 0.440 nan 8.210 nan 0.000 0.451 189 Y N 5.576 125.863 120.300 -0.020 0.000 2.342 189 Y HA 0.464 5.009 4.550 -0.008 0.000 0.334 189 Y C 0.026 175.728 175.900 -0.330 0.000 1.067 189 Y CA -0.493 57.504 58.100 -0.172 0.000 1.128 189 Y CB 1.529 39.970 38.460 -0.032 0.000 1.200 189 Y HN 0.382 nan 8.280 nan 0.000 0.464 190 K N 3.136 123.251 120.400 -0.476 0.000 2.267 190 K HA 0.712 5.027 4.320 -0.008 0.000 0.246 190 K C -1.692 174.389 176.600 -0.865 0.000 0.954 190 K CA -0.712 55.328 56.287 -0.411 0.000 0.824 190 K CB 1.755 34.165 32.500 -0.150 0.000 1.167 190 K HN 0.407 nan 8.250 nan 0.000 0.431 191 F N 1.243 121.259 119.950 0.111 0.000 2.613 191 F HA 0.565 5.088 4.527 -0.007 0.000 0.310 191 F C -0.630 175.181 175.800 0.017 0.000 1.085 191 F CA -0.982 57.056 58.000 0.064 0.000 0.945 191 F CB 1.575 40.628 39.000 0.088 0.000 1.298 191 F HN 0.297 nan 8.300 nan 0.000 0.455 192 I N 2.024 122.663 120.570 0.115 0.000 2.607 192 I HA 0.488 4.653 4.170 -0.008 0.000 0.290 192 I C -1.815 174.206 176.117 -0.159 0.000 1.129 192 I CA -0.558 60.729 61.300 -0.022 0.000 1.042 192 I CB 1.926 39.941 38.000 0.024 0.000 1.242 192 I HN 0.653 nan 8.210 nan 0.000 0.421 193 Q N 6.453 126.053 119.800 -0.334 0.000 2.394 193 Q HA 0.384 4.720 4.340 -0.008 0.000 0.261 193 Q C -0.766 175.164 176.000 -0.118 0.000 1.023 193 Q CA -0.365 55.257 55.803 -0.303 0.000 0.720 193 Q CB 1.618 29.945 28.738 -0.685 0.000 1.241 193 Q HN 0.660 nan 8.270 nan 0.000 0.483 194 K N 1.680 122.046 120.400 -0.056 0.000 2.418 194 K HA 0.163 4.478 4.320 -0.008 0.000 0.195 194 K C -0.119 176.436 176.600 -0.074 0.000 1.035 194 K CA 0.240 56.499 56.287 -0.047 0.000 1.003 194 K CB 0.654 33.115 32.500 -0.065 0.000 0.793 194 K HN 0.295 nan 8.250 nan 0.000 0.494 195 V N 3.479 123.355 119.914 -0.063 0.000 2.407 195 V HA 0.166 4.282 4.120 -0.008 0.000 0.278 195 V C -2.401 173.717 176.094 0.040 0.000 1.037 195 V CA -2.413 59.818 62.300 -0.115 0.000 0.900 195 V CB 1.112 32.705 31.823 -0.382 0.000 0.983 195 V HN -0.022 nan 8.190 nan 0.000 0.459 196 P HA 0.222 nan 4.420 nan 0.000 0.263 196 P C -0.563 176.833 177.300 0.159 0.000 1.195 196 P CA 0.395 63.545 63.100 0.084 0.000 0.762 196 P CB 0.213 31.940 31.700 0.045 0.000 0.799 197 I N 0.974 121.625 120.570 0.136 0.000 2.865 197 I HA 0.709 4.875 4.170 -0.008 0.000 0.302 197 I C -2.821 173.294 176.117 -0.002 0.000 1.140 197 I CA -3.444 57.913 61.300 0.094 0.000 1.021 197 I CB 2.849 40.904 38.000 0.091 0.000 1.233 197 I HN 0.064 nan 8.210 nan 0.000 0.427 198 P HA 0.076 nan 4.420 nan 0.000 0.275 198 P C 0.881 178.094 177.300 -0.146 0.000 1.228 198 P CA -0.329 62.716 63.100 -0.092 0.000 0.786 198 P CB 1.326 32.970 31.700 -0.093 0.000 0.927 199 C N 1.307 120.587 119.300 -0.033 0.000 2.422 199 C HA -0.134 4.321 4.460 -0.008 0.000 0.286 199 C C 2.571 177.546 174.990 -0.024 0.000 1.412 199 C CA 0.433 59.420 59.018 -0.050 0.000 1.786 199 C CB -2.650 25.074 27.740 -0.026 0.000 1.835 199 C HN 0.644 nan 8.230 nan 0.000 0.533 200 Y N 0.782 121.113 120.300 0.052 0.000 2.574 200 Y HA 0.221 4.767 4.550 -0.006 0.000 0.294 200 Y C 1.815 177.702 175.900 -0.020 0.000 1.142 200 Y CA 0.625 58.757 58.100 0.053 0.000 1.314 200 Y CB -0.868 37.713 38.460 0.201 0.000 0.991 200 Y HN 0.280 nan 8.280 nan 0.000 0.555 201 L N 0.784 121.750 121.223 -0.428 0.000 2.592 201 L HA 0.211 4.547 4.340 -0.008 0.000 0.227 201 L C 0.367 177.109 176.870 -0.214 0.000 1.127 201 L CA -0.120 54.498 54.840 -0.370 0.000 0.884 201 L CB -0.049 41.723 42.059 -0.479 0.000 1.065 201 L HN 0.176 nan 8.230 nan 0.000 0.457 202 I N 0.890 121.345 120.570 -0.191 0.000 2.556 202 I HA 0.211 4.377 4.170 -0.008 0.000 0.284 202 I C 0.402 176.395 176.117 -0.206 0.000 1.114 202 I CA 0.126 61.280 61.300 -0.243 0.000 1.418 202 I CB 0.889 38.667 38.000 -0.369 0.000 1.394 202 I HN 0.028 nan 8.210 nan 0.000 0.552 203 A N 6.967 129.672 122.820 -0.190 0.000 2.572 203 A HA 0.870 5.185 4.320 -0.008 0.000 0.295 203 A C -1.647 175.879 177.584 -0.098 0.000 1.072 203 A CA -0.482 51.456 52.037 -0.166 0.000 0.691 203 A CB 1.851 20.634 19.000 -0.363 0.000 1.291 203 A HN 0.555 nan 8.150 nan 0.000 0.404 204 L N 1.347 122.564 121.223 -0.010 0.000 2.445 204 L HA 0.873 5.208 4.340 -0.008 0.000 0.262 204 L C -1.571 175.302 176.870 0.006 0.000 0.974 204 L CA -0.570 54.225 54.840 -0.074 0.000 0.822 204 L CB 2.091 44.061 42.059 -0.148 0.000 1.339 204 L HN 1.171 nan 8.230 nan 0.000 0.409 205 V N 5.160 124.992 119.914 -0.135 0.000 2.808 205 V HA 0.836 4.951 4.120 -0.008 0.000 0.308 205 V C -1.771 174.122 176.094 -0.335 0.000 1.099 205 V CA -0.308 61.859 62.300 -0.221 0.000 0.920 205 V CB 2.417 34.030 31.823 -0.350 0.000 1.014 205 V HN 0.601 nan 8.190 nan 0.000 0.425 206 V N 6.069 125.763 119.914 -0.367 0.000 2.569 206 V HA 1.022 5.137 4.120 -0.008 0.000 0.301 206 V C 0.379 176.237 176.094 -0.394 0.000 1.044 206 V CA 0.527 62.667 62.300 -0.266 0.000 0.874 206 V CB 1.182 32.991 31.823 -0.022 0.000 1.002 206 V HN 1.380 nan 8.190 nan 0.000 0.424 207 G N 2.937 111.499 108.800 -0.397 0.000 2.430 207 G HA2 0.596 4.551 3.960 -0.008 0.000 0.300 207 G HA3 0.596 4.551 3.960 -0.008 0.000 0.300 207 G C -0.891 173.922 174.900 -0.145 0.000 1.330 207 G CA -0.077 44.813 45.100 -0.351 0.000 0.813 207 G HN 1.042 nan 8.290 nan 0.000 0.487 208 A N 0.486 123.311 122.820 0.008 0.000 2.990 208 A HA 0.611 4.927 4.320 -0.008 0.000 0.282 208 A C 0.234 177.880 177.584 0.103 0.000 1.688 208 A CA 0.010 52.061 52.037 0.024 0.000 1.391 208 A CB -1.066 17.997 19.000 0.104 0.000 1.112 208 A HN 0.518 nan 8.150 nan 0.000 0.588 209 L N 1.038 122.311 121.223 0.084 0.000 2.343 209 L HA 0.526 4.862 4.340 -0.008 0.000 0.275 209 L C 0.434 177.466 176.870 0.270 0.000 1.056 209 L CA -0.293 54.661 54.840 0.190 0.000 0.804 209 L CB 1.452 43.606 42.059 0.158 0.000 1.203 209 L HN 0.574 nan 8.230 nan 0.000 0.440 210 E N 0.591 120.945 120.200 0.258 0.000 2.336 210 E HA 0.567 4.912 4.350 -0.008 0.000 0.267 210 E C -1.264 175.309 176.600 -0.045 0.000 0.906 210 E CA -0.593 55.882 56.400 0.124 0.000 0.781 210 E CB 2.605 32.340 29.700 0.059 0.000 1.261 210 E HN 0.654 nan 8.360 nan 0.000 0.436 211 S N 1.375 116.860 115.700 -0.358 0.000 2.599 211 S HA 0.763 5.228 4.470 -0.008 0.000 0.287 211 S C -0.790 173.573 174.600 -0.394 0.000 1.105 211 S CA -0.973 56.807 58.200 -0.700 0.000 0.899 211 S CB 2.329 64.507 63.200 -1.703 0.000 1.100 211 S HN 0.552 nan 8.310 nan 0.000 0.482 212 R N 0.813 121.112 120.500 -0.335 0.000 2.564 212 R HA 0.391 4.727 4.340 -0.008 0.000 0.284 212 R C -1.275 174.934 176.300 -0.152 0.000 1.031 212 R CA -0.418 55.574 56.100 -0.179 0.000 0.904 212 R CB 1.788 32.034 30.300 -0.090 0.000 1.199 212 R HN 0.875 nan 8.270 nan 0.000 0.443 213 Q N 4.366 124.105 119.800 -0.103 0.000 2.314 213 Q HA 0.269 4.604 4.340 -0.008 0.000 0.258 213 Q C 0.310 176.304 176.000 -0.010 0.000 0.954 213 Q CA -0.062 55.708 55.803 -0.054 0.000 0.890 213 Q CB 0.890 29.608 28.738 -0.034 0.000 1.210 213 Q HN 0.790 nan 8.270 nan 0.000 0.410 214 I N -0.192 120.390 120.570 0.019 0.000 4.442 214 I HA 0.595 4.760 4.170 -0.008 0.000 0.331 214 I C 0.287 176.435 176.117 0.052 0.000 1.364 214 I CA -0.388 60.938 61.300 0.043 0.000 1.207 214 I CB 1.085 39.128 38.000 0.073 0.000 1.298 214 I HN 0.516 nan 8.210 nan 0.000 0.463 215 G N 1.458 110.289 108.800 0.052 0.000 2.608 215 G HA2 0.416 4.371 3.960 -0.008 0.000 0.291 215 G HA3 0.416 4.371 3.960 -0.008 0.000 0.291 215 G C -2.697 172.236 174.900 0.055 0.000 1.425 215 G CA -0.522 44.611 45.100 0.056 0.000 0.787 215 G HN -0.233 nan 8.290 nan 0.000 0.484 216 P HA -0.067 nan 4.420 nan 0.000 0.222 216 P C 0.767 178.112 177.300 0.074 0.000 1.147 216 P CA 0.927 64.061 63.100 0.056 0.000 0.790 216 P CB 0.230 31.961 31.700 0.052 0.000 0.780 217 R N -1.954 118.599 120.500 0.090 0.000 2.637 217 R HA 0.391 4.726 4.340 -0.008 0.000 0.446 217 R C -0.759 175.627 176.300 0.143 0.000 1.024 217 R CA -0.348 55.825 56.100 0.121 0.000 1.080 217 R CB -0.154 30.229 30.300 0.138 0.000 1.421 217 R HN -0.199 nan 8.270 nan 0.000 0.593 218 T N 1.817 116.441 114.554 0.116 0.000 2.991 218 T HA 0.461 4.807 4.350 -0.008 0.000 0.303 218 T C -0.805 173.935 174.700 0.067 0.000 1.015 218 T CA -0.510 61.662 62.100 0.119 0.000 1.007 218 T CB 2.043 71.004 68.868 0.155 0.000 1.034 218 T HN 0.105 nan 8.240 nan 0.000 0.446 219 L N 2.931 124.185 121.223 0.053 0.000 2.346 219 L HA 0.807 5.142 4.340 -0.008 0.000 0.274 219 L C -0.029 176.809 176.870 -0.054 0.000 1.007 219 L CA -1.461 53.332 54.840 -0.079 0.000 0.818 219 L CB 1.993 43.916 42.059 -0.227 0.000 1.284 219 L HN 0.470 nan 8.230 nan 0.000 0.424 220 V N -1.778 118.076 119.914 -0.101 0.000 2.427 220 V HA 0.552 4.667 4.120 -0.008 0.000 0.286 220 V C -1.303 174.742 176.094 -0.082 0.000 1.034 220 V CA -0.571 61.747 62.300 0.030 0.000 0.893 220 V CB 1.198 33.103 31.823 0.137 0.000 0.982 220 V HN 0.658 nan 8.190 nan 0.000 0.452 221 W N 3.048 124.350 121.300 0.005 0.000 2.666 221 W HA 0.838 5.494 4.660 -0.007 0.000 0.334 221 W C 0.287 176.798 176.519 -0.013 0.000 1.051 221 W CA 0.221 57.558 57.345 -0.014 0.000 1.224 221 W CB 2.158 31.583 29.460 -0.059 0.000 1.405 221 W HN 1.097 nan 8.180 nan 0.000 0.513 222 S N -0.285 115.565 115.700 0.250 0.000 2.656 222 S HA 0.348 4.813 4.470 -0.008 0.000 0.265 222 S C -1.078 173.622 174.600 0.167 0.000 1.132 222 S CA -1.330 56.971 58.200 0.170 0.000 0.819 222 S CB 1.132 64.402 63.200 0.117 0.000 1.119 222 S HN 0.481 nan 8.310 nan 0.000 0.476 223 E N 0.902 121.190 120.200 0.146 0.000 2.404 223 E HA 0.164 4.510 4.350 -0.008 0.000 0.261 223 E C 0.876 177.534 176.600 0.096 0.000 1.074 223 E CA -0.408 56.075 56.400 0.138 0.000 0.917 223 E CB 0.640 30.412 29.700 0.120 0.000 0.965 223 E HN 0.649 nan 8.360 nan 0.000 0.433 224 K N 1.910 122.363 120.400 0.088 0.000 2.077 224 K HA -0.304 4.012 4.320 -0.008 0.000 0.213 224 K C 1.367 177.994 176.600 0.046 0.000 1.051 224 K CA 2.070 58.394 56.287 0.062 0.000 0.929 224 K CB 0.037 32.573 32.500 0.061 0.000 0.715 224 K HN 0.357 nan 8.250 nan 0.000 0.451 225 E N 0.204 120.431 120.200 0.045 0.000 2.267 225 E HA -0.194 4.152 4.350 -0.008 0.000 0.197 225 E C 1.682 178.297 176.600 0.026 0.000 0.998 225 E CA 1.283 57.702 56.400 0.031 0.000 0.830 225 E CB 0.034 29.751 29.700 0.029 0.000 0.751 225 E HN 0.350 nan 8.360 nan 0.000 0.491 226 Q N -1.145 118.676 119.800 0.035 0.000 2.281 226 Q HA 0.145 4.481 4.340 -0.008 0.000 0.215 226 Q C 1.729 177.749 176.000 0.034 0.000 0.867 226 Q CA -0.013 55.809 55.803 0.033 0.000 0.940 226 Q CB 0.600 29.364 28.738 0.042 0.000 1.111 226 Q HN 0.091 nan 8.270 nan 0.000 0.513 227 V N 0.927 120.862 119.914 0.036 0.000 2.252 227 V HA -0.331 3.784 4.120 -0.008 0.000 0.249 227 V C 2.181 178.286 176.094 0.019 0.000 1.056 227 V CA 2.399 64.717 62.300 0.029 0.000 1.022 227 V CB -0.377 31.454 31.823 0.013 0.000 0.641 227 V HN 0.490 nan 8.190 nan 0.000 0.445 228 E N 0.075 120.282 120.200 0.011 0.000 2.051 228 E HA -0.293 4.053 4.350 -0.008 0.000 0.192 228 E C 2.317 178.925 176.600 0.013 0.000 0.991 228 E CA 1.691 58.097 56.400 0.010 0.000 0.799 228 E CB -0.116 29.583 29.700 -0.002 0.000 0.748 228 E HN 0.548 nan 8.360 nan 0.000 0.449 229 K N -0.068 120.329 120.400 -0.005 0.000 2.057 229 K HA -0.103 4.212 4.320 -0.008 0.000 0.207 229 K C 2.221 178.785 176.600 -0.061 0.000 1.049 229 K CA 1.607 57.881 56.287 -0.021 0.000 0.931 229 K CB 0.014 32.495 32.500 -0.030 0.000 0.714 229 K HN -0.000 nan 8.250 nan 0.000 0.440 230 S N 0.363 116.022 115.700 -0.068 0.000 2.368 230 S HA -0.109 4.356 4.470 -0.008 0.000 0.224 230 S C 1.993 176.527 174.600 -0.110 0.000 1.029 230 S CA 1.028 59.134 58.200 -0.157 0.000 0.988 230 S CB -0.215 63.038 63.200 0.087 0.000 0.838 230 S HN 0.499 nan 8.310 nan 0.000 0.462 231 A N 0.511 123.340 122.820 0.015 0.000 1.940 231 A HA -0.156 4.160 4.320 -0.008 0.000 0.219 231 A C 1.965 179.571 177.584 0.037 0.000 1.176 231 A CA 1.667 53.735 52.037 0.052 0.000 0.631 231 A CB -0.854 18.176 19.000 0.050 0.000 0.814 231 A HN 0.600 nan 8.150 nan 0.000 0.446 232 Y N 0.127 120.375 120.300 -0.086 0.000 2.153 232 Y HA -0.092 4.453 4.550 -0.008 0.000 0.289 232 Y C 2.358 178.182 175.900 -0.128 0.000 1.127 232 Y CA 2.118 60.171 58.100 -0.078 0.000 1.131 232 Y CB -0.339 38.077 38.460 -0.074 0.000 0.995 232 Y HN 0.371 nan 8.280 nan 0.000 0.505 233 E N -0.118 119.962 120.200 -0.200 0.000 2.130 233 E HA -0.194 4.151 4.350 -0.008 0.000 0.196 233 E C 0.868 177.229 176.600 -0.397 0.000 0.998 233 E CA 1.666 57.813 56.400 -0.422 0.000 0.806 233 E CB -0.376 28.857 29.700 -0.779 0.000 0.738 233 E HN 0.463 nan 8.360 nan 0.000 0.459 234 F N -0.295 119.664 119.950 0.016 0.000 2.684 234 F HA 0.243 4.765 4.527 -0.008 0.000 0.298 234 F C 1.726 177.531 175.800 0.008 0.000 1.120 234 F CA 0.163 58.185 58.000 0.036 0.000 1.332 234 F CB -0.409 38.638 39.000 0.079 0.000 0.986 234 F HN -0.021 nan 8.300 nan 0.000 0.524 235 S N -0.750 114.971 115.700 0.034 0.000 2.500 235 S HA -0.175 4.290 4.470 -0.008 0.000 0.239 235 S C 1.328 175.946 174.600 0.030 0.000 0.989 235 S CA 1.038 59.239 58.200 0.001 0.000 0.951 235 S CB -0.468 62.659 63.200 -0.121 0.000 0.759 235 S HN 0.541 nan 8.310 nan 0.000 0.523 236 E N 0.826 121.062 120.200 0.060 0.000 2.489 236 E HA 0.047 4.392 4.350 -0.008 0.000 0.193 236 E C 1.501 178.150 176.600 0.081 0.000 1.057 236 E CA 0.543 56.980 56.400 0.061 0.000 0.866 236 E CB -0.292 29.459 29.700 0.085 0.000 0.916 236 E HN 0.509 nan 8.360 nan 0.000 0.500 237 T N 1.423 116.051 114.554 0.123 0.000 2.624 237 T HA -0.272 4.074 4.350 -0.008 0.000 0.268 237 T C 1.827 176.560 174.700 0.055 0.000 1.041 237 T CA 1.944 64.117 62.100 0.122 0.000 1.159 237 T CB -0.176 68.812 68.868 0.200 0.000 0.863 237 T HN 0.188 nan 8.240 nan 0.000 0.434 238 E N 1.352 121.584 120.200 0.054 0.000 2.106 238 E HA -0.105 4.241 4.350 -0.008 0.000 0.192 238 E C 2.329 178.929 176.600 0.001 0.000 0.984 238 E CA 1.598 58.011 56.400 0.022 0.000 0.806 238 E CB -0.395 29.326 29.700 0.034 0.000 0.750 238 E HN 0.581 nan 8.360 nan 0.000 0.458 239 S N -0.536 115.166 115.700 0.004 0.000 2.423 239 S HA -0.124 4.341 4.470 -0.008 0.000 0.231 239 S C 2.051 176.639 174.600 -0.020 0.000 1.014 239 S CA 1.123 59.316 58.200 -0.013 0.000 0.965 239 S CB -0.329 62.857 63.200 -0.024 0.000 0.785 239 S HN 0.282 nan 8.310 nan 0.000 0.495 240 M N 0.660 120.254 119.600 -0.010 0.000 2.254 240 M HA 0.137 4.612 4.480 -0.008 0.000 0.265 240 M C 2.169 178.447 176.300 -0.037 0.000 1.066 240 M CA 1.051 56.345 55.300 -0.010 0.000 1.123 240 M CB -0.501 32.112 32.600 0.021 0.000 1.388 240 M HN 0.302 nan 8.290 nan 0.000 0.425 241 L N 0.102 121.285 121.223 -0.068 0.000 2.046 241 L HA -0.223 4.112 4.340 -0.008 0.000 0.208 241 L C 2.394 179.258 176.870 -0.009 0.000 1.077 241 L CA 1.465 56.253 54.840 -0.087 0.000 0.747 241 L CB -0.362 41.591 42.059 -0.176 0.000 0.896 241 L HN 0.239 nan 8.230 nan 0.000 0.432 242 K N -0.012 120.381 120.400 -0.012 0.000 2.097 242 K HA -0.143 4.173 4.320 -0.008 0.000 0.206 242 K C 1.948 178.535 176.600 -0.021 0.000 1.049 242 K CA 1.307 57.596 56.287 0.003 0.000 0.933 242 K CB -0.098 32.402 32.500 0.000 0.000 0.717 242 K HN 0.230 nan 8.250 nan 0.000 0.442 243 I N 0.482 121.029 120.570 -0.038 0.000 2.252 243 I HA -0.250 3.916 4.170 -0.008 0.000 0.245 243 I C 2.375 178.423 176.117 -0.116 0.000 1.102 243 I CA 1.008 62.273 61.300 -0.058 0.000 1.385 243 I CB -0.329 37.647 38.000 -0.041 0.000 1.064 243 I HN 0.151 nan 8.210 nan 0.000 0.414 244 A N 0.430 123.167 122.820 -0.137 0.000 1.933 244 A HA -0.224 4.092 4.320 -0.008 0.000 0.218 244 A C 2.211 179.427 177.584 -0.613 0.000 1.175 244 A CA 1.628 53.454 52.037 -0.352 0.000 0.628 244 A CB -0.557 18.319 19.000 -0.206 0.000 0.814 244 A HN 0.437 nan 8.150 nan 0.000 0.444 245 E N -0.757 119.312 120.200 -0.218 0.000 2.110 245 E HA -0.218 4.127 4.350 -0.008 0.000 0.193 245 E C 1.589 178.109 176.600 -0.134 0.000 0.988 245 E CA 1.197 57.568 56.400 -0.049 0.000 0.804 245 E CB -0.161 29.641 29.700 0.170 0.000 0.745 245 E HN 0.708 nan 8.360 nan 0.000 0.458 246 D N -0.225 120.099 120.400 -0.127 0.000 2.219 246 D HA -0.126 4.510 4.640 -0.008 0.000 0.205 246 D C 1.560 177.767 176.300 -0.155 0.000 0.970 246 D CA 0.621 54.560 54.000 -0.102 0.000 0.851 246 D CB 0.244 41.003 40.800 -0.068 0.000 0.943 246 D HN 0.002 nan 8.370 nan 0.000 0.488 247 L N -0.650 120.422 121.223 -0.252 0.000 2.168 247 L HA 0.308 4.644 4.340 -0.008 0.000 0.203 247 L C 2.387 179.054 176.870 -0.339 0.000 1.078 247 L CA 1.540 56.226 54.840 -0.256 0.000 0.780 247 L CB -0.891 41.024 42.059 -0.240 0.000 0.939 247 L HN 0.198 nan 8.230 nan 0.000 0.451 248 G N -1.975 106.435 108.800 -0.649 0.000 3.044 248 G HA2 0.472 4.428 3.960 -0.008 0.000 0.223 248 G HA3 0.472 4.428 3.960 -0.008 0.000 0.223 248 G C 0.612 175.300 174.900 -0.354 0.000 1.123 248 G CA 0.515 45.182 45.100 -0.722 0.000 0.765 248 G HN 0.625 nan 8.290 nan 0.000 0.546 249 G N 0.156 108.853 108.800 -0.172 0.000 2.525 249 G HA2 0.040 3.996 3.960 -0.008 0.000 0.685 249 G HA3 0.040 3.996 3.960 -0.008 0.000 0.685 249 G C -2.951 172.174 174.900 0.375 0.000 1.290 249 G CA -0.551 44.613 45.100 0.108 0.000 0.915 249 G HN 0.210 nan 8.290 nan 0.000 0.548 250 P HA 0.163 nan 4.420 nan 0.000 0.265 250 P C -0.707 176.849 177.300 0.427 0.000 1.187 250 P CA 0.276 63.576 63.100 0.333 0.000 0.766 250 P CB 0.387 32.186 31.700 0.165 0.000 0.820 251 Y N 4.076 124.552 120.300 0.294 0.000 2.480 251 Y HA 0.156 4.702 4.550 -0.008 0.000 0.341 251 Y C 1.263 177.144 175.900 -0.032 0.000 1.031 251 Y CA -0.055 58.098 58.100 0.088 0.000 1.295 251 Y CB 0.423 38.987 38.460 0.174 0.000 1.162 251 Y HN 0.207 nan 8.280 nan 0.000 0.523 252 V N 3.195 122.734 119.914 -0.624 0.000 3.647 252 V HA 0.041 4.157 4.120 -0.008 0.000 0.279 252 V C 0.617 176.241 176.094 -0.783 0.000 1.314 252 V CA 0.130 62.051 62.300 -0.633 0.000 1.125 252 V CB -0.757 30.663 31.823 -0.672 0.000 0.907 252 V HN 0.825 nan 8.190 nan 0.000 0.434 253 W N 1.462 122.267 121.300 -0.825 0.000 3.256 253 W HA 0.632 5.288 4.660 -0.008 0.000 0.269 253 W C 1.890 178.307 176.519 -0.171 0.000 1.310 253 W CA 0.757 57.797 57.345 -0.509 0.000 1.673 253 W CB -0.180 28.934 29.460 -0.577 0.000 1.115 253 W HN 0.518 nan 8.180 nan 0.000 0.686 254 G N 0.524 109.384 108.800 0.101 0.000 4.886 254 G HA2 -0.388 3.567 3.960 -0.008 0.000 0.305 254 G HA3 -0.388 3.567 3.960 -0.008 0.000 0.305 254 G C 0.231 175.375 174.900 0.406 0.000 1.483 254 G CA 0.467 45.705 45.100 0.229 0.000 1.029 254 G HN 0.265 nan 8.290 nan 0.000 0.746 255 Q N -0.328 119.698 119.800 0.376 0.000 2.205 255 Q HA 0.712 5.048 4.340 -0.008 0.000 0.249 255 Q C -1.301 174.979 176.000 0.466 0.000 0.948 255 Q CA -0.819 55.198 55.803 0.357 0.000 0.895 255 Q CB 1.244 30.128 28.738 0.242 0.000 1.249 255 Q HN 0.761 nan 8.270 nan 0.000 0.458 256 Y N 2.470 122.897 120.300 0.210 0.000 2.594 256 Y HA 0.377 4.922 4.550 -0.008 0.000 0.338 256 Y C -1.569 174.403 175.900 0.121 0.000 1.019 256 Y CA -0.823 57.359 58.100 0.138 0.000 1.306 256 Y CB 0.721 39.129 38.460 -0.086 0.000 1.094 256 Y HN 0.666 nan 8.280 nan 0.000 0.534 257 D N 4.121 124.374 120.400 -0.246 0.000 2.326 257 D HA 0.550 5.185 4.640 -0.008 0.000 0.251 257 D C -0.798 175.337 176.300 -0.275 0.000 1.023 257 D CA -0.175 53.768 54.000 -0.095 0.000 0.966 257 D CB 2.071 42.981 40.800 0.185 0.000 1.156 257 D HN 0.507 nan 8.370 nan 0.000 0.494 258 L N 0.933 122.120 121.223 -0.059 0.000 2.362 258 L HA 0.516 4.851 4.340 -0.008 0.000 0.271 258 L C -1.103 175.797 176.870 0.049 0.000 1.002 258 L CA -1.080 53.707 54.840 -0.088 0.000 0.818 258 L CB 1.976 43.970 42.059 -0.108 0.000 1.298 258 L HN 0.098 nan 8.230 nan 0.000 0.420 259 L N 3.540 124.724 121.223 -0.064 0.000 2.376 259 L HA 0.570 4.905 4.340 -0.008 0.000 0.275 259 L C -1.034 175.723 176.870 -0.189 0.000 0.987 259 L CA -0.322 54.441 54.840 -0.127 0.000 0.828 259 L CB 1.936 43.730 42.059 -0.442 0.000 1.249 259 L HN 0.247 nan 8.230 nan 0.000 0.409 260 V N 6.575 126.456 119.914 -0.055 0.000 2.348 260 V HA 0.358 4.474 4.120 -0.008 0.000 0.270 260 V C 0.559 176.573 176.094 -0.134 0.000 1.037 260 V CA -0.358 61.918 62.300 -0.040 0.000 0.872 260 V CB 0.811 32.709 31.823 0.125 0.000 1.002 260 V HN 0.698 nan 8.190 nan 0.000 0.464 261 L N 6.715 127.763 121.223 -0.292 0.000 2.490 261 L HA 0.450 4.785 4.340 -0.008 0.000 0.245 261 L C -2.001 174.712 176.870 -0.261 0.000 1.185 261 L CA -1.663 52.957 54.840 -0.367 0.000 0.813 261 L CB 0.429 42.054 42.059 -0.724 0.000 1.233 261 L HN 0.396 nan 8.230 nan 0.000 0.489 262 P HA 0.089 nan 4.420 nan 0.000 0.272 262 P C -2.166 175.097 177.300 -0.061 0.000 1.240 262 P CA -0.956 62.016 63.100 -0.213 0.000 0.791 262 P CB 0.001 31.545 31.700 -0.260 0.000 0.978 263 P HA -0.160 nan 4.420 nan 0.000 0.221 263 P C 1.029 178.391 177.300 0.105 0.000 1.145 263 P CA 1.468 64.607 63.100 0.065 0.000 0.795 263 P CB -0.348 31.392 31.700 0.067 0.000 0.775 264 S N -2.174 113.616 115.700 0.150 0.000 2.603 264 S HA -0.015 4.450 4.470 -0.008 0.000 0.220 264 S C 0.538 175.285 174.600 0.244 0.000 0.967 264 S CA -0.491 57.838 58.200 0.215 0.000 0.920 264 S CB -1.291 62.091 63.200 0.302 0.000 0.773 264 S HN -0.033 nan 8.310 nan 0.000 0.529 265 F N 5.157 125.083 119.950 -0.041 0.000 2.612 265 F HA 0.226 4.749 4.527 -0.007 0.000 0.389 265 F C -1.400 174.313 175.800 -0.145 0.000 1.055 265 F CA -2.385 55.505 58.000 -0.183 0.000 1.232 265 F CB 0.697 39.496 39.000 -0.335 0.000 1.044 265 F HN 0.024 nan 8.300 nan 0.000 0.560 266 P HA -0.110 nan 4.420 nan 0.000 0.230 266 P C -0.799 175.777 177.300 -1.207 0.000 1.158 266 P CA 1.398 63.894 63.100 -1.006 0.000 0.769 266 P CB 0.037 31.023 31.700 -1.189 0.000 0.807 267 Y N -1.730 118.009 120.300 -0.935 0.000 2.630 267 Y HA 0.574 5.119 4.550 -0.009 0.000 0.337 267 Y C 2.118 177.953 175.900 -0.109 0.000 1.051 267 Y CA -0.556 57.272 58.100 -0.453 0.000 1.121 267 Y CB 0.341 38.584 38.460 -0.362 0.000 1.299 267 Y HN -0.330 nan 8.280 nan 0.000 0.498 268 G N -0.302 108.566 108.800 0.114 0.000 2.403 268 G HA2 0.337 4.293 3.960 -0.008 0.000 0.216 268 G HA3 0.337 4.293 3.960 -0.008 0.000 0.216 268 G C 0.326 175.389 174.900 0.273 0.000 1.154 268 G CA 0.804 45.977 45.100 0.121 0.000 0.784 268 G HN 0.916 nan 8.290 nan 0.000 0.538 269 G N -1.400 107.600 108.800 0.333 0.000 2.698 269 G HA2 0.520 4.475 3.960 -0.008 0.000 0.293 269 G HA3 0.520 4.475 3.960 -0.008 0.000 0.293 269 G C -1.777 173.337 174.900 0.356 0.000 1.437 269 G CA -0.730 44.579 45.100 0.347 0.000 0.852 269 G HN 0.259 nan 8.290 nan 0.000 0.499 270 M N 1.715 121.494 119.600 0.300 0.000 2.183 270 M HA 0.337 4.812 4.480 -0.008 0.000 0.277 270 M C 0.277 176.603 176.300 0.043 0.000 0.995 270 M CA -1.036 54.354 55.300 0.151 0.000 0.969 270 M CB 1.813 34.532 32.600 0.199 0.000 1.659 270 M HN 0.567 nan 8.290 nan 0.000 0.462 271 E N 2.528 122.748 120.200 0.033 0.000 2.780 271 E HA -0.015 4.331 4.350 -0.008 0.000 0.234 271 E C -1.062 175.449 176.600 -0.149 0.000 1.425 271 E CA 0.132 56.536 56.400 0.007 0.000 1.481 271 E CB -1.179 28.544 29.700 0.040 0.000 1.357 271 E HN 0.828 nan 8.360 nan 0.000 0.431 272 N N 3.745 122.307 118.700 -0.231 0.000 2.411 272 N HA 0.022 4.757 4.740 -0.008 0.000 0.261 272 N C -2.329 173.017 175.510 -0.273 0.000 1.248 272 N CA -0.824 52.037 53.050 -0.315 0.000 0.885 272 N CB 0.395 38.587 38.487 -0.491 0.000 1.062 272 N HN 0.235 nan 8.380 nan 0.000 0.471 273 P HA -0.097 nan 4.420 nan 0.000 0.264 273 P C 0.123 177.316 177.300 -0.179 0.000 1.193 273 P CA 0.030 62.851 63.100 -0.464 0.000 0.763 273 P CB 0.544 31.806 31.700 -0.729 0.000 0.810 274 C N 0.731 119.986 119.300 -0.075 0.000 5.688 274 C HA -0.205 4.250 4.460 -0.008 0.000 0.291 274 C C 0.454 175.425 174.990 -0.031 0.000 2.111 274 C CA 0.801 59.855 59.018 0.059 0.000 1.870 274 C CB -2.461 25.334 27.740 0.091 0.000 2.828 274 C HN 0.684 nan 8.230 nan 0.000 0.449 275 L N 1.063 122.232 121.223 -0.090 0.000 2.549 275 L HA 0.484 4.820 4.340 -0.008 0.000 0.260 275 L C -0.083 176.784 176.870 -0.006 0.000 1.109 275 L CA 0.387 55.188 54.840 -0.064 0.000 0.900 275 L CB 0.863 42.938 42.059 0.027 0.000 1.119 275 L HN 0.160 nan 8.230 nan 0.000 0.471 276 T N 4.329 118.797 114.554 -0.144 0.000 2.870 276 T HA 0.366 4.712 4.350 -0.008 0.000 0.300 276 T C -0.259 174.540 174.700 0.165 0.000 0.989 276 T CA 0.516 62.609 62.100 -0.011 0.000 1.139 276 T CB -0.068 68.780 68.868 -0.034 0.000 0.920 276 T HN 0.169 nan 8.240 nan 0.000 0.537 277 F N 3.569 123.404 119.950 -0.192 0.000 2.394 277 F HA 0.547 5.070 4.527 -0.007 0.000 0.340 277 F C 0.534 176.137 175.800 -0.329 0.000 1.105 277 F CA -1.503 56.274 58.000 -0.371 0.000 1.124 277 F CB 0.861 39.503 39.000 -0.598 0.000 1.145 277 F HN 0.274 nan 8.300 nan 0.000 0.505 278 V N -0.571 119.216 119.914 -0.210 0.000 3.040 278 V HA 0.680 4.796 4.120 -0.008 0.000 0.312 278 V C -0.300 175.765 176.094 -0.049 0.000 1.115 278 V CA -0.866 61.398 62.300 -0.060 0.000 0.998 278 V CB 1.406 33.176 31.823 -0.088 0.000 1.042 278 V HN 0.736 nan 8.190 nan 0.000 0.433 279 T N 2.755 117.410 114.554 0.168 0.000 2.913 279 T HA 0.440 4.785 4.350 -0.008 0.000 0.297 279 T C -1.203 173.590 174.700 0.156 0.000 1.029 279 T CA -1.031 61.185 62.100 0.193 0.000 1.104 279 T CB 1.336 70.332 68.868 0.213 0.000 0.964 279 T HN 0.841 nan 8.240 nan 0.000 0.532 280 P HA 0.011 nan 4.420 nan 0.000 0.237 280 P C 1.195 178.579 177.300 0.140 0.000 1.178 280 P CA 0.668 63.841 63.100 0.122 0.000 0.766 280 P CB -0.327 31.413 31.700 0.067 0.000 0.876 281 T N -3.119 111.533 114.554 0.162 0.000 3.163 281 T HA 0.037 4.383 4.350 -0.008 0.000 0.260 281 T C 1.666 176.485 174.700 0.198 0.000 1.156 281 T CA 0.349 62.561 62.100 0.186 0.000 1.072 281 T CB -1.018 68.020 68.868 0.285 0.000 0.937 281 T HN 0.076 nan 8.240 nan 0.000 0.528 282 L N -0.054 121.300 121.223 0.218 0.000 2.492 282 L HA 0.311 4.646 4.340 -0.008 0.000 0.223 282 L C 1.100 178.079 176.870 0.182 0.000 1.132 282 L CA 0.227 55.218 54.840 0.251 0.000 0.850 282 L CB -0.307 41.988 42.059 0.394 0.000 0.966 282 L HN 0.296 nan 8.230 nan 0.000 0.454 283 L N 0.928 122.224 121.223 0.121 0.000 2.436 283 L HA 0.067 4.402 4.340 -0.008 0.000 0.244 283 L C 1.743 178.631 176.870 0.030 0.000 1.396 283 L CA -0.416 54.439 54.840 0.025 0.000 1.217 283 L CB -0.225 41.841 42.059 0.011 0.000 1.420 283 L HN 0.125 nan 8.230 nan 0.000 0.434 284 A N 0.809 123.655 122.820 0.044 0.000 2.014 284 A HA 0.184 4.499 4.320 -0.008 0.000 0.218 284 A C 1.968 179.567 177.584 0.026 0.000 1.163 284 A CA 1.129 53.187 52.037 0.035 0.000 0.652 284 A CB -0.147 18.875 19.000 0.037 0.000 0.808 284 A HN 0.771 nan 8.150 nan 0.000 0.449 285 G N -0.352 108.472 108.800 0.040 0.000 2.213 285 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.226 285 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.226 285 G C 0.326 175.303 174.900 0.129 0.000 0.992 285 G CA 0.905 46.034 45.100 0.049 0.000 0.632 285 G HN 0.927 nan 8.290 nan 0.000 0.511 286 D N -0.093 120.378 120.400 0.119 0.000 2.540 286 D HA 0.237 4.873 4.640 -0.008 0.000 0.229 286 D C 1.011 177.377 176.300 0.110 0.000 1.250 286 D CA 0.367 54.452 54.000 0.140 0.000 0.817 286 D CB -0.374 40.465 40.800 0.066 0.000 1.060 286 D HN 0.491 nan 8.370 nan 0.000 0.508 287 K N -0.150 120.304 120.400 0.091 0.000 3.349 287 K HA -0.234 4.082 4.320 -0.008 0.000 0.310 287 K C 1.202 177.871 176.600 0.114 0.000 1.267 287 K CA 1.037 57.371 56.287 0.078 0.000 0.920 287 K CB -2.280 30.240 32.500 0.033 0.000 1.240 287 K HN 0.347 nan 8.250 nan 0.000 0.453 288 S N 0.336 116.082 115.700 0.076 0.000 2.447 288 S HA -0.061 4.405 4.470 -0.008 0.000 0.233 288 S C 1.327 175.995 174.600 0.113 0.000 1.006 288 S CA 0.731 58.958 58.200 0.046 0.000 0.957 288 S CB -0.064 63.066 63.200 -0.117 0.000 0.773 288 S HN 0.419 nan 8.310 nan 0.000 0.507 289 L N 2.506 123.818 121.223 0.147 0.000 2.791 289 L HA 0.275 4.610 4.340 -0.008 0.000 0.239 289 L C 1.900 178.922 176.870 0.254 0.000 1.203 289 L CA 0.239 55.195 54.840 0.193 0.000 1.002 289 L CB -0.274 41.893 42.059 0.180 0.000 1.295 289 L HN 0.431 nan 8.230 nan 0.000 0.504 290 S N -0.695 115.171 115.700 0.277 0.000 2.555 290 S HA -0.142 4.323 4.470 -0.008 0.000 0.230 290 S C 1.693 176.459 174.600 0.276 0.000 0.978 290 S CA 0.720 59.101 58.200 0.303 0.000 0.934 290 S CB -0.472 62.912 63.200 0.307 0.000 0.766 290 S HN 0.667 nan 8.310 nan 0.000 0.533 291 N N 1.976 120.840 118.700 0.272 0.000 2.364 291 N HA -0.097 4.639 4.740 -0.008 0.000 0.183 291 N C 1.472 177.119 175.510 0.229 0.000 1.022 291 N CA 1.236 54.435 53.050 0.250 0.000 0.883 291 N CB -0.714 37.905 38.487 0.220 0.000 0.965 291 N HN 0.417 nan 8.380 nan 0.000 0.438 292 V N 1.517 121.555 119.914 0.208 0.000 2.407 292 V HA -0.157 3.959 4.120 -0.008 0.000 0.248 292 V C 2.501 178.729 176.094 0.224 0.000 1.055 292 V CA 0.956 63.373 62.300 0.194 0.000 1.049 292 V CB -0.378 31.537 31.823 0.154 0.000 0.662 292 V HN 0.227 nan 8.190 nan 0.000 0.455 293 I N 0.637 121.319 120.570 0.186 0.000 2.286 293 I HA -0.120 4.045 4.170 -0.008 0.000 0.245 293 I C 2.715 178.943 176.117 0.184 0.000 1.104 293 I CA 1.689 63.086 61.300 0.160 0.000 1.397 293 I CB -1.721 36.346 38.000 0.111 0.000 1.072 293 I HN 0.290 nan 8.210 nan 0.000 0.417 294 A N 0.321 123.254 122.820 0.188 0.000 1.908 294 A HA -0.293 4.022 4.320 -0.008 0.000 0.218 294 A C 2.321 180.005 177.584 0.167 0.000 1.181 294 A CA 2.203 54.335 52.037 0.158 0.000 0.627 294 A CB -1.111 17.995 19.000 0.178 0.000 0.818 294 A HN 0.564 nan 8.150 nan 0.000 0.445 295 H N -0.314 118.836 119.070 0.134 0.000 2.270 295 H HA -0.093 4.458 4.556 -0.008 0.000 0.299 295 H C 1.977 177.404 175.328 0.164 0.000 1.077 295 H CA 1.880 58.005 56.048 0.127 0.000 1.294 295 H CB 0.029 29.884 29.762 0.155 0.000 1.371 295 H HN 0.355 nan 8.280 nan 0.000 0.491 296 E N 0.541 120.964 120.200 0.371 0.000 2.118 296 E HA -0.149 4.196 4.350 -0.008 0.000 0.195 296 E C 2.554 179.319 176.600 0.276 0.000 0.992 296 E CA 1.011 57.641 56.400 0.383 0.000 0.804 296 E CB -0.273 29.652 29.700 0.376 0.000 0.741 296 E HN 0.626 nan 8.360 nan 0.000 0.458 297 I N 1.007 121.681 120.570 0.175 0.000 2.179 297 I HA -0.265 3.900 4.170 -0.008 0.000 0.242 297 I C 2.222 178.488 176.117 0.248 0.000 1.088 297 I CA 1.009 62.326 61.300 0.028 0.000 1.357 297 I CB -0.184 37.735 38.000 -0.135 0.000 1.051 297 I HN -0.020 nan 8.210 nan 0.000 0.409 298 S N -0.562 115.252 115.700 0.191 0.000 2.400 298 S HA -0.216 4.250 4.470 -0.008 0.000 0.232 298 S C 1.865 176.627 174.600 0.270 0.000 1.025 298 S CA 1.003 59.351 58.200 0.247 0.000 0.993 298 S CB -0.498 62.709 63.200 0.012 0.000 0.808 298 S HN 0.440 nan 8.310 nan 0.000 0.478 299 H N 1.279 120.427 119.070 0.130 0.000 2.518 299 H HA 0.075 4.626 4.556 -0.008 0.000 0.289 299 H C 2.116 177.478 175.328 0.058 0.000 1.051 299 H CA 0.876 56.976 56.048 0.086 0.000 1.280 299 H CB -0.307 29.476 29.762 0.036 0.000 1.380 299 H HN 0.307 nan 8.280 nan 0.000 0.566 300 S N -0.467 115.322 115.700 0.147 0.000 2.469 300 S HA -0.138 4.327 4.470 -0.008 0.000 0.238 300 S C 1.531 176.015 174.600 -0.194 0.000 0.998 300 S CA 0.645 58.731 58.200 -0.191 0.000 0.957 300 S CB 0.029 63.029 63.200 -0.334 0.000 0.764 300 S HN 0.548 nan 8.310 nan 0.000 0.514 301 W N 0.918 122.328 121.300 0.184 0.000 3.330 301 W HA 0.144 4.799 4.660 -0.008 0.000 0.243 301 W C 0.655 177.208 176.519 0.057 0.000 0.954 301 W CA 0.274 57.685 57.345 0.110 0.000 2.074 301 W CB -1.083 28.422 29.460 0.074 0.000 1.096 301 W HN 0.133 nan 8.180 nan 0.000 0.643 302 T N -0.236 114.521 114.554 0.338 0.000 2.863 302 T HA 0.564 4.910 4.350 -0.008 0.000 0.299 302 T C 0.615 175.479 174.700 0.274 0.000 0.973 302 T CA 0.628 62.857 62.100 0.216 0.000 0.994 302 T CB 0.658 69.662 68.868 0.227 0.000 0.961 302 T HN 0.398 nan 8.240 nan 0.000 0.552 303 G N 4.141 113.065 108.800 0.206 0.000 3.753 303 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.196 303 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.196 303 G C 0.928 175.914 174.900 0.143 0.000 1.538 303 G CA -0.173 45.075 45.100 0.247 0.000 1.040 303 G HN 0.524 nan 8.290 nan 0.000 0.427 304 N N 0.503 119.258 118.700 0.092 0.000 2.402 304 N HA 0.305 5.040 4.740 -0.008 0.000 0.174 304 N C 2.135 177.770 175.510 0.208 0.000 1.027 304 N CA 0.826 53.893 53.050 0.028 0.000 0.891 304 N CB 0.087 38.410 38.487 -0.273 0.000 1.016 304 N HN 0.446 nan 8.380 nan 0.000 0.439 305 L N -0.229 121.077 121.223 0.140 0.000 2.185 305 L HA 0.197 4.533 4.340 -0.008 0.000 0.198 305 L C 0.444 177.232 176.870 -0.136 0.000 1.079 305 L CA 0.348 55.148 54.840 -0.066 0.000 0.780 305 L CB 0.228 42.165 42.059 -0.203 0.000 0.955 305 L HN -0.038 nan 8.230 nan 0.000 0.462 306 V N 0.603 120.448 119.914 -0.115 0.000 2.370 306 V HA 0.366 4.482 4.120 -0.008 0.000 0.279 306 V C -0.542 175.499 176.094 -0.088 0.000 1.029 306 V CA -0.130 62.069 62.300 -0.168 0.000 0.870 306 V CB 1.401 33.013 31.823 -0.352 0.000 0.984 306 V HN 0.162 nan 8.190 nan 0.000 0.451 307 T N 7.076 121.583 114.554 -0.078 0.000 2.856 307 T HA 0.400 4.746 4.350 -0.008 0.000 0.283 307 T C -0.181 174.460 174.700 -0.098 0.000 1.008 307 T CA -0.574 61.509 62.100 -0.029 0.000 0.997 307 T CB 0.905 69.786 68.868 0.021 0.000 0.992 307 T HN 0.915 nan 8.240 nan 0.000 0.454 308 N N 2.364 121.000 118.700 -0.107 0.000 2.454 308 N HA 0.049 4.784 4.740 -0.008 0.000 0.260 308 N C 0.877 176.256 175.510 -0.219 0.000 1.218 308 N CA -0.484 52.471 53.050 -0.159 0.000 0.904 308 N CB 1.355 39.770 38.487 -0.120 0.000 1.065 308 N HN 0.541 nan 8.380 nan 0.000 0.462 309 K N 0.630 120.932 120.400 -0.163 0.000 2.097 309 K HA -0.105 4.210 4.320 -0.008 0.000 0.206 309 K C 0.600 177.090 176.600 -0.184 0.000 1.049 309 K CA 1.438 57.638 56.287 -0.145 0.000 0.933 309 K CB 0.030 32.465 32.500 -0.108 0.000 0.717 309 K HN 0.876 nan 8.250 nan 0.000 0.442 310 T N -5.326 109.142 114.554 -0.143 0.000 2.841 310 T HA 0.202 4.547 4.350 -0.008 0.000 0.296 310 T C -0.022 174.485 174.700 -0.322 0.000 1.166 310 T CA -0.922 61.026 62.100 -0.254 0.000 1.007 310 T CB 0.296 69.157 68.868 -0.011 0.000 1.253 310 T HN 0.267 nan 8.240 nan 0.000 0.511 311 W N 0.298 121.600 121.300 0.004 0.000 2.721 311 W HA 0.105 4.759 4.660 -0.010 0.000 0.245 311 W C 1.250 177.756 176.519 -0.022 0.000 1.276 311 W CA -0.035 57.281 57.345 -0.048 0.000 1.342 311 W CB -0.194 29.163 29.460 -0.171 0.000 1.135 311 W HN 0.710 nan 8.180 nan 0.000 0.654 312 D N -1.282 119.150 120.400 0.052 0.000 2.219 312 D HA -0.129 4.507 4.640 -0.008 0.000 0.205 312 D C 1.419 177.604 176.300 -0.192 0.000 0.970 312 D CA 1.256 55.192 54.000 -0.106 0.000 0.851 312 D CB -0.303 40.322 40.800 -0.291 0.000 0.943 312 D HN 0.323 nan 8.370 nan 0.000 0.488 313 H N -0.795 118.397 119.070 0.203 0.000 2.507 313 H HA 0.059 4.611 4.556 -0.006 0.000 0.294 313 H C 1.174 176.582 175.328 0.134 0.000 1.064 313 H CA -0.389 55.770 56.048 0.184 0.000 1.138 313 H CB -0.255 29.530 29.762 0.039 0.000 1.515 313 H HN 0.067 nan 8.280 nan 0.000 0.547 314 F N 2.513 122.551 119.950 0.146 0.000 2.147 314 F HA -0.297 4.225 4.527 -0.008 0.000 0.301 314 F C 2.380 178.241 175.800 0.102 0.000 1.084 314 F CA 1.464 59.561 58.000 0.162 0.000 1.268 314 F CB -0.337 38.815 39.000 0.252 0.000 1.009 314 F HN 0.396 nan 8.300 nan 0.000 0.486 315 W N 0.859 122.165 121.300 0.011 0.000 2.331 315 W HA -0.245 4.410 4.660 -0.008 0.000 0.291 315 W C 1.678 178.129 176.519 -0.113 0.000 1.214 315 W CA 1.306 58.569 57.345 -0.137 0.000 1.228 315 W CB -1.576 27.850 29.460 -0.057 0.000 1.135 315 W HN 0.157 nan 8.180 nan 0.000 0.537 316 L N 1.362 122.014 121.223 -0.951 0.000 2.042 316 L HA -0.285 4.050 4.340 -0.008 0.000 0.210 316 L C 2.580 179.312 176.870 -0.231 0.000 1.076 316 L CA 2.007 56.334 54.840 -0.855 0.000 0.749 316 L CB -1.170 40.478 42.059 -0.686 0.000 0.893 316 L HN -0.006 nan 8.230 nan 0.000 0.432 317 N N -0.321 118.270 118.700 -0.182 0.000 2.028 317 N HA -0.165 4.571 4.740 -0.008 0.000 0.194 317 N C 1.838 177.347 175.510 -0.002 0.000 1.050 317 N CA 1.264 54.308 53.050 -0.010 0.000 0.848 317 N CB -0.142 38.355 38.487 0.016 0.000 1.038 317 N HN 0.233 nan 8.380 nan 0.000 0.423 318 E N -0.194 119.828 120.200 -0.297 0.000 2.107 318 E HA 0.007 4.353 4.350 -0.008 0.000 0.191 318 E C 2.052 178.607 176.600 -0.074 0.000 0.982 318 E CA 0.847 57.060 56.400 -0.311 0.000 0.809 318 E CB -0.702 28.349 29.700 -1.081 0.000 0.756 318 E HN 0.419 nan 8.360 nan 0.000 0.459 319 G N 1.080 109.866 108.800 -0.023 0.000 2.459 319 G HA2 -0.286 3.670 3.960 -0.008 0.000 0.217 319 G HA3 -0.286 3.670 3.960 -0.008 0.000 0.217 319 G C 1.257 176.225 174.900 0.113 0.000 1.183 319 G CA 1.220 46.401 45.100 0.136 0.000 0.776 319 G HN 0.330 nan 8.290 nan 0.000 0.552 320 H N -0.214 118.912 119.070 0.094 0.000 2.423 320 H HA 0.045 4.596 4.556 -0.008 0.000 0.297 320 H C 2.877 178.330 175.328 0.209 0.000 1.075 320 H CA 1.622 57.779 56.048 0.180 0.000 1.342 320 H CB -0.110 29.720 29.762 0.114 0.000 1.395 320 H HN 0.294 nan 8.280 nan 0.000 0.530 321 T N -0.389 114.246 114.554 0.135 0.000 2.812 321 T HA -0.095 4.250 4.350 -0.008 0.000 0.264 321 T C 2.260 176.983 174.700 0.039 0.000 1.042 321 T CA 1.099 63.128 62.100 -0.118 0.000 1.140 321 T CB -0.300 68.115 68.868 -0.756 0.000 0.870 321 T HN 0.103 nan 8.240 nan 0.000 0.445 322 V N 0.532 120.590 119.914 0.241 0.000 2.427 322 V HA -0.140 3.975 4.120 -0.008 0.000 0.248 322 V C 1.986 178.292 176.094 0.353 0.000 1.051 322 V CA 1.407 63.906 62.300 0.330 0.000 1.048 322 V CB -0.656 31.375 31.823 0.347 0.000 0.666 322 V HN 0.518 nan 8.190 nan 0.000 0.456 323 Y N 0.355 120.909 120.300 0.422 0.000 2.163 323 Y HA -0.184 4.361 4.550 -0.008 0.000 0.288 323 Y C 2.193 178.309 175.900 0.359 0.000 1.136 323 Y CA 1.650 60.047 58.100 0.495 0.000 1.147 323 Y CB -0.124 38.559 38.460 0.371 0.000 0.987 323 Y HN 0.136 nan 8.280 nan 0.000 0.509 324 L N 0.115 121.562 121.223 0.373 0.000 2.056 324 L HA -0.197 4.139 4.340 -0.008 0.000 0.207 324 L C 2.571 179.522 176.870 0.136 0.000 1.078 324 L CA 1.801 56.790 54.840 0.249 0.000 0.749 324 L CB -0.707 41.469 42.059 0.195 0.000 0.901 324 L HN 0.318 nan 8.230 nan 0.000 0.433 325 E N 0.883 121.152 120.200 0.115 0.000 2.049 325 E HA -0.283 4.062 4.350 -0.008 0.000 0.198 325 E C 2.273 178.915 176.600 0.071 0.000 1.007 325 E CA 1.609 58.074 56.400 0.109 0.000 0.809 325 E CB 0.010 29.811 29.700 0.168 0.000 0.749 325 E HN 0.408 nan 8.360 nan 0.000 0.450 326 R N -0.794 119.695 120.500 -0.018 0.000 2.189 326 R HA -0.076 4.259 4.340 -0.008 0.000 0.223 326 R C 2.424 178.658 176.300 -0.111 0.000 1.092 326 R CA 0.877 56.910 56.100 -0.113 0.000 0.989 326 R CB -0.221 29.915 30.300 -0.273 0.000 0.876 326 R HN 0.354 nan 8.270 nan 0.000 0.457 327 H N 0.527 119.566 119.070 -0.052 0.000 2.395 327 H HA 0.026 4.577 4.556 -0.008 0.000 0.299 327 H C 2.099 177.442 175.328 0.025 0.000 1.070 327 H CA 1.149 57.177 56.048 -0.033 0.000 1.356 327 H CB 0.112 29.830 29.762 -0.073 0.000 1.401 327 H HN 0.143 nan 8.280 nan 0.000 0.524 328 I N -0.325 120.335 120.570 0.151 0.000 2.226 328 I HA -0.285 3.881 4.170 -0.008 0.000 0.245 328 I C 2.596 178.794 176.117 0.135 0.000 1.100 328 I CA 0.826 62.190 61.300 0.107 0.000 1.374 328 I CB -0.196 37.858 38.000 0.089 0.000 1.057 328 I HN 0.197 nan 8.210 nan 0.000 0.413 329 C N 0.796 120.222 119.300 0.210 0.000 2.440 329 C HA -0.062 4.393 4.460 -0.008 0.000 0.278 329 C C 2.961 178.190 174.990 0.399 0.000 1.295 329 C CA 0.962 60.217 59.018 0.395 0.000 1.738 329 C CB -1.680 26.326 27.740 0.444 0.000 1.987 329 C HN 0.673 nan 8.230 nan 0.000 0.492 330 G N -0.009 108.945 108.800 0.257 0.000 2.418 330 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.217 330 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.217 330 G C 1.875 176.880 174.900 0.176 0.000 1.158 330 G CA 0.340 45.586 45.100 0.243 0.000 0.771 330 G HN 0.497 nan 8.290 nan 0.000 0.545 331 R N -0.325 120.246 120.500 0.118 0.000 2.092 331 R HA 0.135 4.470 4.340 -0.008 0.000 0.231 331 R C 2.609 178.868 176.300 -0.069 0.000 1.119 331 R CA 0.599 56.723 56.100 0.039 0.000 0.970 331 R CB -0.451 29.862 30.300 0.023 0.000 0.864 331 R HN 0.366 nan 8.270 nan 0.000 0.440 332 L N -0.888 120.232 121.223 -0.173 0.000 2.179 332 L HA -0.053 4.282 4.340 -0.008 0.000 0.208 332 L C 1.091 177.476 176.870 -0.808 0.000 1.096 332 L CA 1.164 55.661 54.840 -0.573 0.000 0.779 332 L CB 0.002 41.536 42.059 -0.875 0.000 0.922 332 L HN 0.095 nan 8.230 nan 0.000 0.443 333 F N -0.899 119.061 119.950 0.017 0.000 2.746 333 F HA 0.476 4.999 4.527 -0.008 0.000 0.320 333 F C 0.880 176.686 175.800 0.010 0.000 1.097 333 F CA -0.089 57.867 58.000 -0.074 0.000 1.195 333 F CB 0.565 39.361 39.000 -0.339 0.000 1.056 333 F HN -0.037 nan 8.300 nan 0.000 0.562 334 G N 1.020 109.945 108.800 0.207 0.000 2.674 334 G HA2 -0.138 3.817 3.960 -0.008 0.000 0.686 334 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.686 334 G C 0.105 175.153 174.900 0.247 0.000 1.195 334 G CA -0.365 44.848 45.100 0.188 0.000 0.776 334 G HN 0.074 nan 8.290 nan 0.000 0.654 335 E N 0.524 120.842 120.200 0.197 0.000 2.118 335 E HA -0.105 4.240 4.350 -0.008 0.000 0.195 335 E C 2.287 179.041 176.600 0.257 0.000 0.992 335 E CA 2.264 58.802 56.400 0.229 0.000 0.804 335 E CB -0.092 29.711 29.700 0.172 0.000 0.741 335 E HN 0.627 nan 8.360 nan 0.000 0.458 336 K N -0.897 119.617 120.400 0.189 0.000 2.147 336 K HA -0.127 4.189 4.320 -0.008 0.000 0.205 336 K C 1.953 178.739 176.600 0.310 0.000 1.049 336 K CA 1.147 57.547 56.287 0.187 0.000 0.936 336 K CB -0.288 32.290 32.500 0.129 0.000 0.722 336 K HN 0.172 nan 8.250 nan 0.000 0.446 337 F N 2.067 122.104 119.950 0.146 0.000 2.206 337 F HA -0.076 4.446 4.527 -0.007 0.000 0.298 337 F C 2.415 178.341 175.800 0.211 0.000 1.090 337 F CA 1.102 59.184 58.000 0.136 0.000 1.323 337 F CB -0.110 38.929 39.000 0.065 0.000 1.028 337 F HN -0.154 nan 8.300 nan 0.000 0.492 338 R N -0.691 119.928 120.500 0.198 0.000 2.083 338 R HA -0.196 4.140 4.340 -0.008 0.000 0.237 338 R C 2.398 178.693 176.300 -0.008 0.000 1.137 338 R CA 2.020 58.139 56.100 0.031 0.000 0.951 338 R CB -0.710 29.640 30.300 0.084 0.000 0.851 338 R HN 0.416 nan 8.270 nan 0.000 0.434 339 H N -1.077 118.031 119.070 0.065 0.000 2.387 339 H HA -0.164 4.387 4.556 -0.007 0.000 0.299 339 H C 1.955 177.348 175.328 0.108 0.000 1.090 339 H CA 1.657 57.790 56.048 0.141 0.000 1.332 339 H CB -0.184 29.724 29.762 0.242 0.000 1.386 339 H HN 0.268 nan 8.280 nan 0.000 0.516 340 F N 2.141 122.117 119.950 0.042 0.000 2.095 340 F HA -0.202 4.321 4.527 -0.007 0.000 0.298 340 F C 1.930 177.608 175.800 -0.203 0.000 1.104 340 F CA 1.651 59.612 58.000 -0.064 0.000 1.232 340 F CB -0.445 38.505 39.000 -0.082 0.000 0.987 340 F HN 0.032 nan 8.300 nan 0.000 0.475 341 N N -0.015 118.481 118.700 -0.340 0.000 2.188 341 N HA -0.100 4.636 4.740 -0.008 0.000 0.184 341 N C 2.007 177.253 175.510 -0.441 0.000 1.018 341 N CA 0.764 53.529 53.050 -0.475 0.000 0.858 341 N CB -0.296 37.907 38.487 -0.473 0.000 0.989 341 N HN 0.401 nan 8.380 nan 0.000 0.426 342 A N 1.138 123.737 122.820 -0.367 0.000 1.877 342 A HA -0.118 4.197 4.320 -0.008 0.000 0.216 342 A C 2.085 179.580 177.584 -0.147 0.000 1.186 342 A CA 1.020 52.871 52.037 -0.309 0.000 0.620 342 A CB -0.689 18.171 19.000 -0.234 0.000 0.822 342 A HN 0.223 nan 8.150 nan 0.000 0.443 343 L N 0.167 121.236 121.223 -0.257 0.000 2.083 343 L HA -0.003 4.332 4.340 -0.008 0.000 0.209 343 L C 2.377 179.047 176.870 -0.333 0.000 1.083 343 L CA 2.111 56.642 54.840 -0.516 0.000 0.752 343 L CB -1.042 40.758 42.059 -0.431 0.000 0.899 343 L HN 0.317 nan 8.230 nan 0.000 0.433 344 G N -1.287 107.270 108.800 -0.404 0.000 2.422 344 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.218 344 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.218 344 G C 1.515 176.290 174.900 -0.209 0.000 1.140 344 G CA 0.533 45.422 45.100 -0.352 0.000 0.775 344 G HN 0.569 nan 8.290 nan 0.000 0.545 345 G N -0.051 108.628 108.800 -0.202 0.000 2.408 345 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.217 345 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.217 345 G C 1.569 176.466 174.900 -0.006 0.000 1.150 345 G CA 0.802 45.823 45.100 -0.131 0.000 0.776 345 G HN 0.412 nan 8.290 nan 0.000 0.542 346 W N 2.012 123.234 121.300 -0.130 0.000 2.358 346 W HA -0.075 4.581 4.660 -0.006 0.000 0.303 346 W C 2.213 178.674 176.519 -0.098 0.000 1.208 346 W CA 1.554 58.855 57.345 -0.074 0.000 1.274 346 W CB -0.490 28.875 29.460 -0.159 0.000 1.138 346 W HN 0.219 nan 8.180 nan 0.000 0.515 347 G N 0.481 109.303 108.800 0.038 0.000 2.432 347 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.219 347 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.219 347 G C 1.367 176.193 174.900 -0.123 0.000 1.135 347 G CA 0.811 45.886 45.100 -0.041 0.000 0.767 347 G HN 0.232 nan 8.290 nan 0.000 0.550 348 E N -0.079 120.045 120.200 -0.125 0.000 2.152 348 E HA -0.040 4.305 4.350 -0.008 0.000 0.192 348 E C 2.424 178.929 176.600 -0.159 0.000 0.983 348 E CA 0.343 56.667 56.400 -0.127 0.000 0.818 348 E CB -0.192 29.439 29.700 -0.116 0.000 0.758 348 E HN 0.414 nan 8.360 nan 0.000 0.467 349 L N 1.424 122.516 121.223 -0.219 0.000 2.056 349 L HA -0.151 4.185 4.340 -0.008 0.000 0.207 349 L C 2.140 178.822 176.870 -0.315 0.000 1.078 349 L CA 1.686 56.361 54.840 -0.274 0.000 0.749 349 L CB -0.430 41.379 42.059 -0.416 0.000 0.901 349 L HN 0.004 nan 8.230 nan 0.000 0.433 350 Q N -0.545 119.029 119.800 -0.376 0.000 2.096 350 Q HA -0.215 4.120 4.340 -0.008 0.000 0.204 350 Q C 1.952 177.848 176.000 -0.174 0.000 0.982 350 Q CA 1.831 57.470 55.803 -0.274 0.000 0.850 350 Q CB -0.216 28.407 28.738 -0.193 0.000 0.901 350 Q HN 0.561 nan 8.270 nan 0.000 0.422 351 N N -0.043 118.563 118.700 -0.156 0.000 2.084 351 N HA -0.112 4.624 4.740 -0.008 0.000 0.190 351 N C 1.832 177.248 175.510 -0.157 0.000 1.030 351 N CA 1.412 54.380 53.050 -0.137 0.000 0.849 351 N CB -0.437 37.978 38.487 -0.121 0.000 1.012 351 N HN 0.047 nan 8.380 nan 0.000 0.423 352 S N 0.271 115.878 115.700 -0.154 0.000 2.356 352 S HA -0.045 4.421 4.470 -0.008 0.000 0.223 352 S C 2.219 176.767 174.600 -0.088 0.000 1.032 352 S CA 0.749 58.854 58.200 -0.158 0.000 1.005 352 S CB -0.314 62.857 63.200 -0.049 0.000 0.867 352 S HN 0.085 nan 8.310 nan 0.000 0.449 353 V N 1.729 121.611 119.914 -0.054 0.000 2.407 353 V HA -0.181 3.935 4.120 -0.008 0.000 0.248 353 V C 2.353 178.434 176.094 -0.023 0.000 1.055 353 V CA 1.725 64.020 62.300 -0.008 0.000 1.049 353 V CB -0.485 31.291 31.823 -0.079 0.000 0.662 353 V HN 0.395 nan 8.190 nan 0.000 0.455 354 K N -0.433 119.922 120.400 -0.076 0.000 2.057 354 K HA -0.148 4.167 4.320 -0.008 0.000 0.206 354 K C 2.239 178.785 176.600 -0.090 0.000 1.050 354 K CA 1.766 58.009 56.287 -0.073 0.000 0.935 354 K CB -0.244 32.205 32.500 -0.085 0.000 0.715 354 K HN 0.468 nan 8.250 nan 0.000 0.439 355 T N 0.364 114.818 114.554 -0.166 0.000 2.708 355 T HA -0.106 4.239 4.350 -0.008 0.000 0.266 355 T C 1.381 175.933 174.700 -0.247 0.000 1.037 355 T CA 1.361 63.307 62.100 -0.256 0.000 1.146 355 T CB -0.215 68.393 68.868 -0.434 0.000 0.865 355 T HN 0.108 nan 8.240 nan 0.000 0.435 356 F N 1.056 120.930 119.950 -0.125 0.000 2.335 356 F HA 0.383 4.907 4.527 -0.006 0.000 0.296 356 F C 1.713 177.452 175.800 -0.102 0.000 1.091 356 F CA 0.399 58.261 58.000 -0.229 0.000 1.399 356 F CB -0.446 38.328 39.000 -0.376 0.000 1.067 356 F HN 0.336 nan 8.300 nan 0.000 0.520 357 G N 0.446 109.326 108.800 0.133 0.000 2.885 357 G HA2 -0.101 3.854 3.960 -0.008 0.000 0.685 357 G HA3 -0.101 3.854 3.960 -0.008 0.000 0.685 357 G C 0.475 175.437 174.900 0.102 0.000 1.216 357 G CA -0.235 44.924 45.100 0.099 0.000 0.790 357 G HN 0.353 nan 8.290 nan 0.000 0.631 358 E N -0.155 120.072 120.200 0.046 0.000 2.333 358 E HA -0.138 4.207 4.350 -0.008 0.000 0.198 358 E C 1.759 178.375 176.600 0.026 0.000 1.007 358 E CA 1.757 58.171 56.400 0.024 0.000 0.845 358 E CB -0.109 29.587 29.700 -0.006 0.000 0.766 358 E HN 0.928 nan 8.360 nan 0.000 0.507 359 T N -2.594 111.982 114.554 0.037 0.000 3.054 359 T HA -0.012 4.334 4.350 -0.008 0.000 0.255 359 T C 0.638 175.345 174.700 0.012 0.000 1.035 359 T CA -0.527 61.581 62.100 0.013 0.000 0.941 359 T CB -0.193 68.669 68.868 -0.010 0.000 1.026 359 T HN 0.192 nan 8.240 nan 0.000 0.533 360 H N 3.103 122.141 119.070 -0.053 0.000 2.928 360 H HA 0.125 4.682 4.556 0.001 0.000 0.338 360 H C -1.826 173.418 175.328 -0.140 0.000 1.047 360 H CA -1.283 54.690 56.048 -0.126 0.000 1.435 360 H CB 1.602 31.290 29.762 -0.123 0.000 1.428 360 H HN 0.018 nan 8.280 nan 0.000 0.590 361 P HA -0.152 nan 4.420 nan 0.000 0.219 361 P C 1.078 178.521 177.300 0.238 0.000 1.146 361 P CA 1.007 64.079 63.100 -0.047 0.000 0.808 361 P CB 0.014 31.610 31.700 -0.174 0.000 0.779 362 F N -0.449 119.597 119.950 0.159 0.000 2.771 362 F HA 0.005 4.530 4.527 -0.003 0.000 0.299 362 F C 1.793 177.488 175.800 -0.176 0.000 1.177 362 F CA 0.971 58.854 58.000 -0.195 0.000 1.450 362 F CB -1.949 36.555 39.000 -0.825 0.000 1.114 362 F HN 0.060 nan 8.300 nan 0.000 0.587 363 T N -3.232 111.395 114.554 0.122 0.000 3.122 363 T HA 0.131 4.476 4.350 -0.008 0.000 0.250 363 T C 0.615 175.350 174.700 0.058 0.000 1.067 363 T CA -0.290 61.866 62.100 0.092 0.000 0.966 363 T CB -0.165 68.758 68.868 0.092 0.000 1.002 363 T HN -0.019 nan 8.240 nan 0.000 0.542 364 K N 0.569 121.016 120.400 0.078 0.000 2.185 364 K HA 0.379 4.695 4.320 -0.008 0.000 0.271 364 K C 0.741 177.358 176.600 0.028 0.000 1.013 364 K CA -0.665 55.653 56.287 0.052 0.000 0.943 364 K CB 1.382 33.941 32.500 0.098 0.000 0.998 364 K HN -0.068 nan 8.250 nan 0.000 0.468 365 L N 2.637 123.826 121.223 -0.056 0.000 2.005 365 L HA -0.057 4.279 4.340 -0.008 0.000 0.207 365 L C 0.307 177.145 176.870 -0.053 0.000 1.072 365 L CA 1.639 56.391 54.840 -0.146 0.000 0.744 365 L CB 0.327 42.132 42.059 -0.424 0.000 0.895 365 L HN 0.315 nan 8.230 nan 0.000 0.433 366 V N 1.632 121.526 119.914 -0.034 0.000 2.383 366 V HA 0.353 4.469 4.120 -0.008 0.000 0.275 366 V C -0.073 176.109 176.094 0.146 0.000 1.036 366 V CA -0.404 61.970 62.300 0.124 0.000 0.889 366 V CB 1.064 33.006 31.823 0.198 0.000 0.985 366 V HN 0.134 nan 8.190 nan 0.000 0.459 367 V N 1.720 121.705 119.914 0.118 0.000 2.994 367 V HA 0.729 4.844 4.120 -0.008 0.000 0.318 367 V C -0.514 175.628 176.094 0.080 0.000 1.085 367 V CA -0.825 61.542 62.300 0.112 0.000 0.998 367 V CB 2.135 34.015 31.823 0.095 0.000 1.063 367 V HN 0.762 nan 8.190 nan 0.000 0.447 368 D N 1.929 122.385 120.400 0.094 0.000 2.454 368 D HA 0.365 5.000 4.640 -0.008 0.000 0.225 368 D C 0.461 176.810 176.300 0.081 0.000 1.081 368 D CA -0.257 53.788 54.000 0.076 0.000 0.864 368 D CB 0.949 41.795 40.800 0.075 0.000 1.040 368 D HN 0.607 nan 8.370 nan 0.000 0.517 369 L N 2.699 123.961 121.223 0.066 0.000 2.627 369 L HA 0.123 4.458 4.340 -0.008 0.000 0.232 369 L C 0.612 177.542 176.870 0.100 0.000 1.150 369 L CA 0.027 54.902 54.840 0.060 0.000 0.917 369 L CB -0.398 41.685 42.059 0.040 0.000 1.104 369 L HN 0.322 nan 8.230 nan 0.000 0.445 370 T N 1.116 115.730 114.554 0.101 0.000 2.831 370 T HA -0.037 4.309 4.350 -0.008 0.000 0.291 370 T C 0.514 175.296 174.700 0.137 0.000 0.981 370 T CA 0.143 62.308 62.100 0.109 0.000 1.174 370 T CB 0.230 69.145 68.868 0.079 0.000 0.929 370 T HN 0.341 nan 8.240 nan 0.000 0.532 371 D N 0.262 120.778 120.400 0.193 0.000 3.079 371 D HA -0.145 4.490 4.640 -0.008 0.000 0.214 371 D C -0.237 176.221 176.300 0.263 0.000 1.145 371 D CA 0.699 54.842 54.000 0.239 0.000 0.958 371 D CB -0.784 40.100 40.800 0.140 0.000 1.117 371 D HN 0.389 nan 8.370 nan 0.000 0.416 372 I N 1.131 121.809 120.570 0.179 0.000 2.436 372 I HA 0.177 4.342 4.170 -0.008 0.000 0.289 372 I C 0.448 176.300 176.117 -0.441 0.000 1.010 372 I CA -0.841 60.442 61.300 -0.029 0.000 1.098 372 I CB 1.794 39.803 38.000 0.015 0.000 1.266 372 I HN -0.219 nan 8.210 nan 0.000 0.434 373 D N 8.698 128.591 120.400 -0.844 0.000 2.401 373 D HA 0.121 4.756 4.640 -0.008 0.000 0.254 373 D C -1.722 174.226 176.300 -0.586 0.000 1.192 373 D CA -1.560 51.722 54.000 -1.196 0.000 0.885 373 D CB 1.821 42.115 40.800 -0.844 0.000 1.147 373 D HN 0.198 nan 8.370 nan 0.000 0.478 374 P HA -0.107 nan 4.420 nan 0.000 0.217 374 P C 0.653 177.737 177.300 -0.361 0.000 1.148 374 P CA 1.141 63.973 63.100 -0.446 0.000 0.828 374 P CB 0.209 31.568 31.700 -0.569 0.000 0.783 375 N N -1.352 117.168 118.700 -0.302 0.000 2.289 375 N HA -0.096 4.640 4.740 -0.008 0.000 0.184 375 N C 1.384 176.843 175.510 -0.086 0.000 1.016 375 N CA 0.629 53.579 53.050 -0.166 0.000 0.872 375 N CB -0.385 38.047 38.487 -0.092 0.000 0.973 375 N HN -0.034 nan 8.380 nan 0.000 0.433 376 V N 0.238 120.066 119.914 -0.143 0.000 2.535 376 V HA 0.001 4.116 4.120 -0.008 0.000 0.246 376 V C 2.040 178.057 176.094 -0.128 0.000 1.045 376 V CA 1.564 63.833 62.300 -0.052 0.000 1.058 376 V CB -0.460 31.350 31.823 -0.021 0.000 0.689 376 V HN 0.322 nan 8.190 nan 0.000 0.461 377 A N -1.354 121.172 122.820 -0.491 0.000 2.119 377 A HA -0.027 4.289 4.320 -0.008 0.000 0.216 377 A C 1.126 178.480 177.584 -0.383 0.000 1.152 377 A CA 0.079 51.476 52.037 -1.067 0.000 0.708 377 A CB -0.488 17.758 19.000 -1.257 0.000 0.805 377 A HN 0.520 nan 8.150 nan 0.000 0.460 378 Y N 2.216 122.372 120.300 -0.240 0.000 2.810 378 Y HA 0.263 4.808 4.550 -0.009 0.000 0.332 378 Y C 0.727 176.714 175.900 0.144 0.000 1.243 378 Y CA 0.522 58.600 58.100 -0.036 0.000 1.537 378 Y CB 0.259 38.697 38.460 -0.037 0.000 1.265 378 Y HN 0.395 nan 8.280 nan 0.000 0.572 379 S N 1.410 116.948 115.700 -0.270 0.000 2.724 379 S HA 0.311 4.777 4.470 -0.008 0.000 0.278 379 S C 0.024 174.529 174.600 -0.158 0.000 1.190 379 S CA -0.368 57.757 58.200 -0.126 0.000 0.860 379 S CB 0.973 64.379 63.200 0.343 0.000 1.206 379 S HN 0.411 nan 8.310 nan 0.000 0.507 380 S N 0.231 115.885 115.700 -0.076 0.000 2.562 380 S HA 0.078 4.544 4.470 -0.008 0.000 0.221 380 S C 1.714 176.404 174.600 0.151 0.000 0.975 380 S CA 0.563 58.745 58.200 -0.029 0.000 0.918 380 S CB -0.481 62.646 63.200 -0.121 0.000 0.772 380 S HN 0.520 nan 8.310 nan 0.000 0.531 381 V N 3.539 123.544 119.914 0.152 0.000 2.233 381 V HA -0.145 3.970 4.120 -0.008 0.000 0.247 381 V C -0.285 175.916 176.094 0.178 0.000 1.050 381 V CA 1.860 64.245 62.300 0.141 0.000 1.010 381 V CB -1.646 30.258 31.823 0.134 0.000 0.637 381 V HN 0.367 nan 8.190 nan 0.000 0.444 382 P HA -0.183 nan 4.420 nan 0.000 0.218 382 P C 1.235 178.608 177.300 0.121 0.000 1.148 382 P CA 1.806 65.013 63.100 0.179 0.000 0.822 382 P CB -0.109 31.707 31.700 0.194 0.000 0.784 383 Y N 0.935 121.298 120.300 0.104 0.000 2.092 383 Y HA -0.118 4.427 4.550 -0.009 0.000 0.282 383 Y C 2.767 178.776 175.900 0.181 0.000 1.126 383 Y CA 1.455 59.627 58.100 0.119 0.000 1.111 383 Y CB -1.040 37.452 38.460 0.054 0.000 0.987 383 Y HN -0.082 nan 8.280 nan 0.000 0.489 384 E N 0.090 120.483 120.200 0.322 0.000 2.170 384 E HA -0.108 4.238 4.350 -0.008 0.000 0.191 384 E C 1.986 178.762 176.600 0.292 0.000 0.981 384 E CA 0.655 57.219 56.400 0.274 0.000 0.830 384 E CB -0.190 29.580 29.700 0.117 0.000 0.775 384 E HN 0.413 nan 8.360 nan 0.000 0.470 385 K N 0.704 121.219 120.400 0.192 0.000 2.103 385 K HA -0.043 4.272 4.320 -0.008 0.000 0.204 385 K C 2.087 178.820 176.600 0.221 0.000 1.052 385 K CA 1.152 57.550 56.287 0.184 0.000 0.945 385 K CB -0.184 32.354 32.500 0.063 0.000 0.722 385 K HN 0.102 nan 8.250 nan 0.000 0.443 386 G N 0.731 109.647 108.800 0.193 0.000 2.418 386 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.217 386 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.217 386 G C 1.312 176.354 174.900 0.237 0.000 1.158 386 G CA 0.627 45.856 45.100 0.215 0.000 0.771 386 G HN 0.404 nan 8.290 nan 0.000 0.545 387 F N 2.446 122.518 119.950 0.202 0.000 2.134 387 F HA 0.088 4.610 4.527 -0.008 0.000 0.299 387 F C 2.759 178.721 175.800 0.270 0.000 1.097 387 F CA 1.382 59.517 58.000 0.227 0.000 1.264 387 F CB -0.255 38.871 39.000 0.211 0.000 1.001 387 F HN 0.221 nan 8.300 nan 0.000 0.479 388 A N 0.482 123.526 122.820 0.374 0.000 1.940 388 A HA -0.188 4.128 4.320 -0.008 0.000 0.219 388 A C 2.111 179.790 177.584 0.158 0.000 1.176 388 A CA 1.777 54.081 52.037 0.444 0.000 0.631 388 A CB -1.271 18.189 19.000 0.765 0.000 0.814 388 A HN 0.532 nan 8.150 nan 0.000 0.446 389 L N -0.243 120.947 121.223 -0.054 0.000 2.046 389 L HA -0.094 4.241 4.340 -0.008 0.000 0.208 389 L C 2.232 178.857 176.870 -0.410 0.000 1.077 389 L CA 1.725 56.192 54.840 -0.621 0.000 0.747 389 L CB -0.503 41.218 42.059 -0.563 0.000 0.896 389 L HN 0.405 nan 8.230 nan 0.000 0.432 390 L N -1.955 119.086 121.223 -0.304 0.000 2.056 390 L HA -0.176 4.159 4.340 -0.008 0.000 0.207 390 L C 2.438 178.936 176.870 -0.620 0.000 1.078 390 L CA 1.082 55.651 54.840 -0.453 0.000 0.749 390 L CB -0.782 41.013 42.059 -0.440 0.000 0.901 390 L HN 0.257 nan 8.230 nan 0.000 0.433 391 F N 0.106 119.675 119.950 -0.635 0.000 2.134 391 F HA -0.278 4.244 4.527 -0.008 0.000 0.299 391 F C 2.588 178.150 175.800 -0.395 0.000 1.097 391 F CA 1.231 58.931 58.000 -0.500 0.000 1.264 391 F CB -0.578 38.044 39.000 -0.630 0.000 1.001 391 F HN 0.052 nan 8.300 nan 0.000 0.479 392 Y N 0.677 120.701 120.300 -0.460 0.000 2.145 392 Y HA -0.214 4.331 4.550 -0.007 0.000 0.286 392 Y C 2.054 177.609 175.900 -0.575 0.000 1.145 392 Y CA 1.972 59.772 58.100 -0.500 0.000 1.148 392 Y CB -0.888 37.312 38.460 -0.432 0.000 0.981 392 Y HN 0.114 nan 8.280 nan 0.000 0.507 393 L N 0.357 121.071 121.223 -0.849 0.000 2.083 393 L HA -0.197 4.139 4.340 -0.008 0.000 0.209 393 L C 2.632 178.942 176.870 -0.934 0.000 1.083 393 L CA 1.874 56.144 54.840 -0.951 0.000 0.752 393 L CB -0.723 40.882 42.059 -0.756 0.000 0.899 393 L HN 0.333 nan 8.230 nan 0.000 0.433 394 E N 0.326 119.896 120.200 -1.050 0.000 2.058 394 E HA -0.295 4.050 4.350 -0.008 0.000 0.194 394 E C 2.121 178.470 176.600 -0.418 0.000 0.997 394 E CA 1.600 57.589 56.400 -0.685 0.000 0.801 394 E CB -0.034 29.452 29.700 -0.357 0.000 0.746 394 E HN 0.561 nan 8.360 nan 0.000 0.450 395 Q N -0.219 119.275 119.800 -0.511 0.000 2.167 395 Q HA -0.131 4.205 4.340 -0.008 0.000 0.202 395 Q C 2.250 178.028 176.000 -0.370 0.000 0.970 395 Q CA 0.761 56.317 55.803 -0.413 0.000 0.855 395 Q CB 0.020 28.462 28.738 -0.494 0.000 0.911 395 Q HN 0.266 nan 8.270 nan 0.000 0.438 396 L N 0.101 121.020 121.223 -0.506 0.000 2.072 396 L HA -0.074 4.261 4.340 -0.008 0.000 0.205 396 L C 1.682 178.318 176.870 -0.389 0.000 1.079 396 L CA 1.538 56.086 54.840 -0.487 0.000 0.752 396 L CB -0.023 41.589 42.059 -0.745 0.000 0.906 396 L HN 0.162 nan 8.230 nan 0.000 0.436 397 L N -1.416 119.554 121.223 -0.422 0.000 2.592 397 L HA 0.319 4.655 4.340 -0.008 0.000 0.227 397 L C 1.161 177.935 176.870 -0.160 0.000 1.127 397 L CA 0.593 55.210 54.840 -0.372 0.000 0.884 397 L CB -0.193 41.467 42.059 -0.666 0.000 1.065 397 L HN 0.453 nan 8.230 nan 0.000 0.457 398 G N -0.914 107.816 108.800 -0.117 0.000 2.198 398 G HA2 0.114 4.069 3.960 -0.008 0.000 0.156 398 G HA3 0.114 4.069 3.960 -0.008 0.000 0.156 398 G C 0.432 175.350 174.900 0.029 0.000 1.012 398 G CA -0.364 44.722 45.100 -0.023 0.000 0.692 398 G HN 0.706 nan 8.290 nan 0.000 0.492 399 G N -0.568 108.244 108.800 0.020 0.000 2.612 399 G HA2 0.347 4.303 3.960 -0.008 0.000 0.686 399 G HA3 0.347 4.303 3.960 -0.008 0.000 0.686 399 G C -0.910 174.115 174.900 0.208 0.000 1.274 399 G CA 0.188 45.340 45.100 0.088 0.000 0.849 399 G HN 0.613 nan 8.290 nan 0.000 0.595 400 P HA -0.161 nan 4.420 nan 0.000 0.216 400 P C 1.371 178.845 177.300 0.289 0.000 1.150 400 P CA 1.964 65.299 63.100 0.391 0.000 0.837 400 P CB 0.035 32.009 31.700 0.457 0.000 0.786 401 E N 0.281 120.604 120.200 0.205 0.000 2.038 401 E HA -0.186 4.160 4.350 -0.008 0.000 0.195 401 E C 2.174 178.890 176.600 0.194 0.000 1.000 401 E CA 1.246 57.738 56.400 0.153 0.000 0.803 401 E CB -0.528 29.244 29.700 0.120 0.000 0.750 401 E HN 0.190 nan 8.360 nan 0.000 0.448 402 I N -0.047 120.668 120.570 0.242 0.000 2.202 402 I HA -0.215 3.950 4.170 -0.008 0.000 0.242 402 I C 2.341 178.727 176.117 0.448 0.000 1.091 402 I CA 0.868 62.358 61.300 0.316 0.000 1.368 402 I CB -0.237 37.947 38.000 0.306 0.000 1.058 402 I HN 0.150 nan 8.210 nan 0.000 0.410 403 F N 0.918 121.057 119.950 0.314 0.000 2.234 403 F HA -0.111 4.412 4.527 -0.008 0.000 0.299 403 F C 2.138 178.152 175.800 0.356 0.000 1.087 403 F CA 1.301 59.533 58.000 0.386 0.000 1.340 403 F CB -0.113 39.054 39.000 0.279 0.000 1.031 403 F HN -0.087 nan 8.300 nan 0.000 0.500 404 L N -0.848 120.570 121.223 0.326 0.000 2.201 404 L HA -0.111 4.225 4.340 -0.008 0.000 0.212 404 L C 2.628 179.518 176.870 0.033 0.000 1.105 404 L CA 1.054 55.982 54.840 0.147 0.000 0.775 404 L CB -1.195 40.877 42.059 0.023 0.000 0.913 404 L HN 0.261 nan 8.230 nan 0.000 0.440 405 G N -0.320 108.528 108.800 0.080 0.000 2.408 405 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.217 405 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.217 405 G C 1.432 176.229 174.900 -0.171 0.000 1.150 405 G CA 0.400 45.533 45.100 0.055 0.000 0.776 405 G HN 0.335 nan 8.290 nan 0.000 0.542 406 F N 0.853 120.487 119.950 -0.527 0.000 2.146 406 F HA 0.091 4.613 4.527 -0.008 0.000 0.298 406 F C 2.224 177.705 175.800 -0.531 0.000 1.096 406 F CA 0.727 58.055 58.000 -1.121 0.000 1.275 406 F CB -0.303 38.071 39.000 -1.044 0.000 1.008 406 F HN 0.045 nan 8.300 nan 0.000 0.480 407 L N 1.000 121.873 121.223 -0.583 0.000 2.046 407 L HA -0.184 4.151 4.340 -0.008 0.000 0.208 407 L C 2.563 179.299 176.870 -0.223 0.000 1.077 407 L CA 1.908 56.529 54.840 -0.365 0.000 0.747 407 L CB -1.004 41.053 42.059 -0.004 0.000 0.896 407 L HN 0.192 nan 8.230 nan 0.000 0.432 408 K N -0.862 119.418 120.400 -0.199 0.000 2.097 408 K HA -0.128 4.188 4.320 -0.008 0.000 0.205 408 K C 1.986 178.489 176.600 -0.162 0.000 1.050 408 K CA 1.192 57.391 56.287 -0.147 0.000 0.938 408 K CB -0.072 32.365 32.500 -0.106 0.000 0.718 408 K HN 0.295 nan 8.250 nan 0.000 0.442 409 A N 0.243 122.941 122.820 -0.203 0.000 1.968 409 A HA -0.150 4.166 4.320 -0.008 0.000 0.217 409 A C 1.960 179.389 177.584 -0.258 0.000 1.169 409 A CA 1.035 52.999 52.037 -0.122 0.000 0.638 409 A CB -0.704 18.326 19.000 0.051 0.000 0.812 409 A HN 0.582 nan 8.150 nan 0.000 0.446 410 Y N 0.771 120.775 120.300 -0.494 0.000 2.114 410 Y HA -0.183 4.362 4.550 -0.008 0.000 0.284 410 Y C 2.254 177.924 175.900 -0.383 0.000 1.143 410 Y CA 1.973 59.724 58.100 -0.582 0.000 1.135 410 Y CB -0.664 37.397 38.460 -0.664 0.000 0.980 410 Y HN 0.043 nan 8.280 nan 0.000 0.499 411 V N 0.977 120.663 119.914 -0.381 0.000 2.255 411 V HA -0.327 3.788 4.120 -0.008 0.000 0.247 411 V C 2.444 178.345 176.094 -0.321 0.000 1.051 411 V CA 2.376 64.474 62.300 -0.338 0.000 1.018 411 V CB -0.948 30.835 31.823 -0.067 0.000 0.641 411 V HN 0.483 nan 8.190 nan 0.000 0.445 412 E N 1.117 121.160 120.200 -0.261 0.000 2.070 412 E HA -0.295 4.050 4.350 -0.008 0.000 0.197 412 E C 2.051 178.439 176.600 -0.354 0.000 1.004 412 E CA 2.193 58.451 56.400 -0.236 0.000 0.805 412 E CB -0.440 29.161 29.700 -0.165 0.000 0.744 412 E HN 0.500 nan 8.360 nan 0.000 0.451 413 K N -0.603 119.460 120.400 -0.561 0.000 2.063 413 K HA -0.105 4.211 4.320 -0.008 0.000 0.208 413 K C 1.075 177.129 176.600 -0.910 0.000 1.048 413 K CA 1.603 57.371 56.287 -0.865 0.000 0.928 413 K CB -0.446 31.127 32.500 -1.545 0.000 0.713 413 K HN 0.257 nan 8.250 nan 0.000 0.442 414 F N 0.929 120.569 119.950 -0.516 0.000 2.647 414 F HA 0.373 4.897 4.527 -0.006 0.000 0.300 414 F C 0.107 175.685 175.800 -0.369 0.000 1.106 414 F CA -0.506 57.236 58.000 -0.429 0.000 1.313 414 F CB -0.035 38.642 39.000 -0.538 0.000 1.007 414 F HN -0.246 nan 8.300 nan 0.000 0.536 415 S N 0.199 115.740 115.700 -0.266 0.000 2.552 415 S HA -0.018 4.447 4.470 -0.008 0.000 0.289 415 S C -0.089 174.300 174.600 -0.352 0.000 1.304 415 S CA 0.206 58.127 58.200 -0.466 0.000 1.063 415 S CB -0.248 62.586 63.200 -0.610 0.000 0.848 415 S HN 0.478 nan 8.310 nan 0.000 0.499 416 Y N -0.799 119.454 120.300 -0.078 0.000 4.668 416 Y HA -0.225 4.320 4.550 -0.008 0.000 0.234 416 Y C 0.284 176.160 175.900 -0.039 0.000 1.056 416 Y CA 0.437 58.497 58.100 -0.066 0.000 2.025 416 Y CB -2.137 36.267 38.460 -0.095 0.000 1.613 416 Y HN 0.362 nan 8.280 nan 0.000 0.653 417 K N -0.251 120.166 120.400 0.029 0.000 2.306 417 K HA 0.827 5.143 4.320 -0.008 0.000 0.236 417 K C -0.236 176.347 176.600 -0.029 0.000 1.013 417 K CA -0.887 55.418 56.287 0.030 0.000 0.857 417 K CB 1.829 34.378 32.500 0.082 0.000 1.214 417 K HN -0.066 nan 8.250 nan 0.000 0.449 418 S N 1.097 116.770 115.700 -0.045 0.000 2.498 418 S HA 0.642 5.107 4.470 -0.008 0.000 0.317 418 S C -0.502 174.012 174.600 -0.143 0.000 1.090 418 S CA -0.852 57.293 58.200 -0.091 0.000 1.089 418 S CB 0.079 63.237 63.200 -0.069 0.000 0.997 418 S HN 0.540 nan 8.310 nan 0.000 0.470 419 I N 0.349 120.785 120.570 -0.224 0.000 3.108 419 I HA 0.837 5.002 4.170 -0.008 0.000 0.312 419 I C -0.076 175.857 176.117 -0.307 0.000 1.095 419 I CA -0.894 60.223 61.300 -0.305 0.000 1.000 419 I CB 2.189 39.850 38.000 -0.565 0.000 1.229 419 I HN 0.558 nan 8.210 nan 0.000 0.454 420 T N -1.527 112.819 114.554 -0.347 0.000 2.938 420 T HA 0.343 4.688 4.350 -0.008 0.000 0.285 420 T C 0.818 175.339 174.700 -0.299 0.000 1.028 420 T CA -0.217 61.529 62.100 -0.591 0.000 1.005 420 T CB 1.431 69.963 68.868 -0.560 0.000 1.157 420 T HN 0.680 nan 8.240 nan 0.000 0.550 421 T N 0.929 115.356 114.554 -0.213 0.000 2.759 421 T HA -0.104 4.241 4.350 -0.008 0.000 0.269 421 T C 1.411 176.321 174.700 0.350 0.000 1.042 421 T CA 1.549 63.843 62.100 0.324 0.000 1.140 421 T CB -0.552 68.704 68.868 0.648 0.000 0.864 421 T HN 0.640 nan 8.240 nan 0.000 0.455 422 D N 1.282 121.790 120.400 0.179 0.000 2.117 422 D HA -0.095 4.540 4.640 -0.008 0.000 0.197 422 D C 1.937 178.312 176.300 0.126 0.000 0.987 422 D CA 0.946 55.032 54.000 0.144 0.000 0.829 422 D CB -0.315 40.538 40.800 0.089 0.000 0.961 422 D HN 0.365 nan 8.370 nan 0.000 0.460 423 D N -0.084 120.355 120.400 0.066 0.000 2.097 423 D HA -0.156 4.479 4.640 -0.008 0.000 0.195 423 D C 1.897 178.309 176.300 0.186 0.000 0.989 423 D CA 0.591 54.621 54.000 0.050 0.000 0.827 423 D CB -0.475 40.181 40.800 -0.239 0.000 0.966 423 D HN 0.337 nan 8.370 nan 0.000 0.456 424 W N 2.404 123.711 121.300 0.011 0.000 2.332 424 W HA -0.194 4.461 4.660 -0.008 0.000 0.321 424 W C 2.415 179.123 176.519 0.315 0.000 1.219 424 W CA 1.845 59.309 57.345 0.197 0.000 1.277 424 W CB -0.265 29.268 29.460 0.121 0.000 1.161 424 W HN -0.158 nan 8.180 nan 0.000 0.476 425 K N 0.066 120.579 120.400 0.188 0.000 2.063 425 K HA -0.231 4.085 4.320 -0.008 0.000 0.208 425 K C 1.724 178.265 176.600 -0.099 0.000 1.048 425 K CA 2.110 58.273 56.287 -0.207 0.000 0.928 425 K CB -0.501 31.936 32.500 -0.105 0.000 0.713 425 K HN 0.041 nan 8.250 nan 0.000 0.442 426 D N 0.071 120.493 120.400 0.037 0.000 2.104 426 D HA -0.186 4.449 4.640 -0.008 0.000 0.194 426 D C 1.619 178.036 176.300 0.194 0.000 0.994 426 D CA 1.018 55.072 54.000 0.089 0.000 0.830 426 D CB -0.296 40.584 40.800 0.134 0.000 0.959 426 D HN 0.201 nan 8.370 nan 0.000 0.452 427 F N 1.006 121.063 119.950 0.177 0.000 2.186 427 F HA -0.082 4.440 4.527 -0.008 0.000 0.299 427 F C 2.075 178.002 175.800 0.211 0.000 1.090 427 F CA 0.528 58.676 58.000 0.247 0.000 1.307 427 F CB -0.325 38.953 39.000 0.463 0.000 1.019 427 F HN -0.099 nan 8.300 nan 0.000 0.489 428 L N -0.661 120.520 121.223 -0.070 0.000 2.083 428 L HA -0.233 4.102 4.340 -0.008 0.000 0.209 428 L C 1.996 178.754 176.870 -0.187 0.000 1.083 428 L CA 1.892 56.519 54.840 -0.356 0.000 0.752 428 L CB -1.100 40.524 42.059 -0.725 0.000 0.899 428 L HN 0.154 nan 8.230 nan 0.000 0.433 429 Y N -1.034 119.145 120.300 -0.201 0.000 2.263 429 Y HA -0.177 4.369 4.550 -0.007 0.000 0.292 429 Y C 3.036 178.871 175.900 -0.108 0.000 1.130 429 Y CA 1.644 59.678 58.100 -0.111 0.000 1.179 429 Y CB -0.667 37.726 38.460 -0.111 0.000 0.998 429 Y HN 0.357 nan 8.280 nan 0.000 0.532 430 S N -0.951 114.736 115.700 -0.022 0.000 2.355 430 S HA -0.275 4.191 4.470 -0.008 0.000 0.222 430 S C 2.052 176.509 174.600 -0.239 0.000 1.031 430 S CA 1.314 59.454 58.200 -0.100 0.000 0.993 430 S CB -0.748 62.408 63.200 -0.073 0.000 0.859 430 S HN 0.538 nan 8.310 nan 0.000 0.453 431 Y N 0.586 120.533 120.300 -0.588 0.000 2.200 431 Y HA 0.093 4.639 4.550 -0.008 0.000 0.290 431 Y C 0.742 176.269 175.900 -0.621 0.000 1.137 431 Y CA 1.454 59.144 58.100 -0.684 0.000 1.163 431 Y CB -0.153 37.773 38.460 -0.889 0.000 0.988 431 Y HN 0.328 nan 8.280 nan 0.000 0.518 432 F N 1.949 121.777 119.950 -0.203 0.000 2.916 432 F HA 0.200 4.722 4.527 -0.008 0.000 0.294 432 F C 1.689 177.345 175.800 -0.240 0.000 1.189 432 F CA -0.670 57.188 58.000 -0.237 0.000 1.369 432 F CB -0.412 38.437 39.000 -0.252 0.000 0.961 432 F HN 0.041 nan 8.300 nan 0.000 0.508 433 K N -0.590 119.747 120.400 -0.105 0.000 2.074 433 K HA -0.217 4.099 4.320 -0.008 0.000 0.209 433 K C 0.451 177.020 176.600 -0.051 0.000 1.048 433 K CA 2.071 58.315 56.287 -0.070 0.000 0.926 433 K CB -0.356 32.096 32.500 -0.081 0.000 0.713 433 K HN 0.142 nan 8.250 nan 0.000 0.444 434 D N 1.314 121.679 120.400 -0.058 0.000 2.358 434 D HA 0.003 4.638 4.640 -0.008 0.000 0.241 434 D C 0.244 176.527 176.300 -0.029 0.000 1.094 434 D CA 0.736 54.711 54.000 -0.041 0.000 0.907 434 D CB 0.229 41.001 40.800 -0.048 0.000 0.893 434 D HN 0.409 nan 8.370 nan 0.000 0.528 435 K N -0.110 120.269 120.400 -0.034 0.000 2.761 435 K HA 0.076 4.392 4.320 -0.008 0.000 0.196 435 K C 1.454 177.981 176.600 -0.122 0.000 1.134 435 K CA 0.068 56.313 56.287 -0.070 0.000 1.082 435 K CB 1.427 33.879 32.500 -0.081 0.000 0.768 435 K HN -0.094 nan 8.250 nan 0.000 0.475 436 V N -1.524 118.332 119.914 -0.096 0.000 2.469 436 V HA -0.274 3.841 4.120 -0.008 0.000 0.251 436 V C 1.950 178.023 176.094 -0.036 0.000 1.064 436 V CA 2.277 64.516 62.300 -0.102 0.000 1.066 436 V CB -0.507 31.331 31.823 0.025 0.000 0.667 436 V HN 0.303 nan 8.190 nan 0.000 0.461 437 D N 1.173 121.557 120.400 -0.027 0.000 2.104 437 D HA -0.174 4.462 4.640 -0.008 0.000 0.194 437 D C 1.937 178.216 176.300 -0.034 0.000 0.994 437 D CA 2.145 56.139 54.000 -0.010 0.000 0.830 437 D CB -0.313 40.476 40.800 -0.018 0.000 0.959 437 D HN 0.305 nan 8.370 nan 0.000 0.452 438 V N 0.528 120.388 119.914 -0.090 0.000 2.307 438 V HA -0.193 3.923 4.120 -0.008 0.000 0.245 438 V C 2.751 178.755 176.094 -0.150 0.000 1.045 438 V CA 1.414 63.631 62.300 -0.138 0.000 1.024 438 V CB -0.593 31.109 31.823 -0.201 0.000 0.651 438 V HN 0.327 nan 8.190 nan 0.000 0.449 439 L N 0.167 121.285 121.223 -0.174 0.000 2.187 439 L HA -0.214 4.121 4.340 -0.008 0.000 0.213 439 L C 2.015 179.004 176.870 0.198 0.000 1.100 439 L CA 1.791 56.573 54.840 -0.096 0.000 0.765 439 L CB -0.795 41.005 42.059 -0.432 0.000 0.904 439 L HN 0.481 nan 8.230 nan 0.000 0.437 440 N N -0.668 118.135 118.700 0.171 0.000 2.515 440 N HA -0.117 4.619 4.740 -0.008 0.000 0.185 440 N C 1.466 177.059 175.510 0.138 0.000 1.109 440 N CA 0.132 53.337 53.050 0.259 0.000 0.903 440 N CB 0.127 38.739 38.487 0.208 0.000 0.969 440 N HN 0.475 nan 8.380 nan 0.000 0.450 441 Q N 0.198 120.023 119.800 0.041 0.000 2.432 441 Q HA 0.090 4.425 4.340 -0.008 0.000 0.205 441 Q C 0.027 176.021 176.000 -0.009 0.000 0.945 441 Q CA 0.217 56.028 55.803 0.013 0.000 0.924 441 Q CB 0.654 29.381 28.738 -0.019 0.000 1.016 441 Q HN 0.102 nan 8.270 nan 0.000 0.503 442 V N 2.344 122.183 119.914 -0.124 0.000 2.555 442 V HA -0.030 4.085 4.120 -0.008 0.000 0.286 442 V C 0.178 176.084 176.094 -0.314 0.000 1.044 442 V CA -0.160 61.950 62.300 -0.317 0.000 1.026 442 V CB 1.086 32.311 31.823 -0.997 0.000 0.981 442 V HN 0.124 nan 8.190 nan 0.000 0.480 443 D N 4.122 124.491 120.400 -0.051 0.000 2.508 443 D HA 0.068 4.703 4.640 -0.008 0.000 0.224 443 D C 0.759 177.135 176.300 0.127 0.000 1.171 443 D CA -0.140 53.896 54.000 0.061 0.000 1.006 443 D CB 0.088 40.931 40.800 0.072 0.000 1.073 443 D HN 0.570 nan 8.370 nan 0.000 0.513 444 W N 2.206 123.673 121.300 0.278 0.000 2.318 444 W HA -0.203 4.451 4.660 -0.009 0.000 0.313 444 W C 2.388 179.047 176.519 0.232 0.000 1.221 444 W CA 0.614 58.114 57.345 0.259 0.000 1.266 444 W CB -0.334 29.264 29.460 0.230 0.000 1.150 444 W HN 0.372 nan 8.180 nan 0.000 0.496 445 N N 0.784 119.757 118.700 0.455 0.000 2.166 445 N HA -0.183 4.552 4.740 -0.008 0.000 0.186 445 N C 1.685 177.358 175.510 0.271 0.000 1.019 445 N CA 1.931 55.231 53.050 0.415 0.000 0.856 445 N CB -0.305 38.370 38.487 0.314 0.000 0.993 445 N HN 0.170 nan 8.380 nan 0.000 0.426 446 A N 0.133 123.051 122.820 0.164 0.000 1.872 446 A HA -0.084 4.231 4.320 -0.008 0.000 0.214 446 A C 2.086 179.655 177.584 -0.026 0.000 1.187 446 A CA 0.913 52.964 52.037 0.022 0.000 0.614 446 A CB -1.257 17.691 19.000 -0.086 0.000 0.826 446 A HN 0.492 nan 8.150 nan 0.000 0.442 447 W N 0.130 121.384 121.300 -0.076 0.000 2.333 447 W HA -0.126 4.529 4.660 -0.007 0.000 0.316 447 W C 2.114 178.499 176.519 -0.224 0.000 1.215 447 W CA 1.529 58.786 57.345 -0.146 0.000 1.278 447 W CB -0.299 29.063 29.460 -0.164 0.000 1.154 447 W HN 0.225 nan 8.180 nan 0.000 0.486 448 L N -2.337 118.881 121.223 -0.008 0.000 2.249 448 L HA -0.081 4.254 4.340 -0.008 0.000 0.207 448 L C 1.277 177.798 176.870 -0.582 0.000 1.090 448 L CA 0.868 55.438 54.840 -0.449 0.000 0.802 448 L CB -0.525 41.099 42.059 -0.726 0.000 0.947 448 L HN 0.030 nan 8.230 nan 0.000 0.453 449 Y N -1.465 118.901 120.300 0.109 0.000 2.453 449 Y HA 0.270 4.815 4.550 -0.007 0.000 0.247 449 Y C 1.035 176.961 175.900 0.042 0.000 1.124 449 Y CA -0.695 57.452 58.100 0.078 0.000 1.243 449 Y CB 0.210 38.730 38.460 0.099 0.000 1.213 449 Y HN -0.116 nan 8.280 nan 0.000 0.523 450 S N 3.432 119.201 115.700 0.115 0.000 2.578 450 S HA 0.393 4.858 4.470 -0.008 0.000 0.283 450 S C -2.445 172.157 174.600 0.003 0.000 1.195 450 S CA -1.273 56.958 58.200 0.052 0.000 1.050 450 S CB 1.343 64.549 63.200 0.010 0.000 1.012 450 S HN -0.032 nan 8.310 nan 0.000 0.511 451 P HA 0.514 nan 4.420 nan 0.000 0.279 451 P C 0.432 177.709 177.300 -0.039 0.000 1.276 451 P CA 0.088 63.187 63.100 -0.001 0.000 0.801 451 P CB 0.254 31.964 31.700 0.016 0.000 1.127 452 G N -0.854 107.926 108.800 -0.033 0.000 2.725 452 G HA2 -0.178 3.778 3.960 -0.008 0.000 0.220 452 G HA3 -0.178 3.778 3.960 -0.008 0.000 0.220 452 G C -0.668 174.151 174.900 -0.135 0.000 1.357 452 G CA -0.593 44.467 45.100 -0.066 0.000 0.866 452 G HN 0.569 nan 8.290 nan 0.000 0.548 453 L N 1.445 122.571 121.223 -0.163 0.000 2.483 453 L HA 0.278 4.613 4.340 -0.008 0.000 0.275 453 L C -1.323 175.375 176.870 -0.287 0.000 1.220 453 L CA -1.223 53.469 54.840 -0.246 0.000 0.833 453 L CB 0.172 42.120 42.059 -0.185 0.000 1.102 453 L HN 0.424 nan 8.230 nan 0.000 0.490 454 P HA 0.024 nan 4.420 nan 0.000 0.269 454 P C -1.906 175.020 177.300 -0.624 0.000 1.217 454 P CA -0.910 61.722 63.100 -0.780 0.000 0.783 454 P CB -0.014 31.045 31.700 -1.067 0.000 0.898 455 P HA -0.014 nan 4.420 nan 0.000 0.220 455 P C 0.182 177.283 177.300 -0.332 0.000 1.148 455 P CA 1.553 64.373 63.100 -0.467 0.000 0.803 455 P CB 0.541 31.973 31.700 -0.447 0.000 0.782 456 I N -0.703 119.617 120.570 -0.417 0.000 2.647 456 I HA 0.298 4.463 4.170 -0.008 0.000 0.295 456 I C -0.035 176.018 176.117 -0.106 0.000 1.078 456 I CA -1.188 59.977 61.300 -0.225 0.000 1.048 456 I CB 3.261 41.083 38.000 -0.296 0.000 1.239 456 I HN -0.281 nan 8.210 nan 0.000 0.421 457 K N 7.178 127.507 120.400 -0.119 0.000 2.235 457 K HA 0.547 4.862 4.320 -0.008 0.000 0.266 457 K C -2.553 173.944 176.600 -0.173 0.000 0.980 457 K CA -1.430 54.682 56.287 -0.291 0.000 0.849 457 K CB 1.535 33.648 32.500 -0.644 0.000 1.098 457 K HN 0.161 nan 8.250 nan 0.000 0.445 458 P HA 0.011 nan 4.420 nan 0.000 0.271 458 P C -1.096 175.971 177.300 -0.390 0.000 1.238 458 P CA -0.340 62.596 63.100 -0.274 0.000 0.794 458 P CB 0.436 31.922 31.700 -0.357 0.000 0.959 459 N N 0.729 119.178 118.700 -0.418 0.000 2.479 459 N HA 0.238 4.973 4.740 -0.008 0.000 0.285 459 N C -0.871 174.515 175.510 -0.207 0.000 1.075 459 N CA 0.075 53.007 53.050 -0.198 0.000 0.967 459 N CB 0.335 38.751 38.487 -0.120 0.000 1.137 459 N HN 0.361 nan 8.380 nan 0.000 0.472 460 Y N -0.617 119.791 120.300 0.179 0.000 2.425 460 Y HA 0.176 4.722 4.550 -0.008 0.000 0.344 460 Y C 0.212 176.299 175.900 0.313 0.000 0.969 460 Y CA -1.248 57.072 58.100 0.366 0.000 1.052 460 Y CB 1.308 39.904 38.460 0.226 0.000 1.215 460 Y HN 0.438 nan 8.280 nan 0.000 0.451 461 D N 2.446 123.185 120.400 0.565 0.000 2.389 461 D HA 0.155 4.790 4.640 -0.008 0.000 0.247 461 D C 0.302 176.757 176.300 0.257 0.000 1.128 461 D CA 0.159 54.278 54.000 0.198 0.000 0.884 461 D CB 0.795 41.541 40.800 -0.091 0.000 1.194 461 D HN 0.530 nan 8.370 nan 0.000 0.441 462 M N 2.403 122.109 119.600 0.176 0.000 2.346 462 M HA 0.032 4.507 4.480 -0.008 0.000 0.280 462 M C 1.425 177.817 176.300 0.154 0.000 1.075 462 M CA -0.117 55.284 55.300 0.168 0.000 0.989 462 M CB 0.169 32.845 32.600 0.127 0.000 1.447 462 M HN 0.417 nan 8.290 nan 0.000 0.511 463 T N 2.231 116.864 114.554 0.131 0.000 2.592 463 T HA -0.190 4.155 4.350 -0.008 0.000 0.267 463 T C 1.821 176.592 174.700 0.119 0.000 1.060 463 T CA 1.651 63.814 62.100 0.105 0.000 1.167 463 T CB -0.299 68.617 68.868 0.080 0.000 0.863 463 T HN 0.387 nan 8.240 nan 0.000 0.431 464 L N 0.386 121.703 121.223 0.156 0.000 2.313 464 L HA -0.019 4.316 4.340 -0.008 0.000 0.214 464 L C 2.728 179.748 176.870 0.251 0.000 1.119 464 L CA 0.880 55.793 54.840 0.121 0.000 0.809 464 L CB -0.586 41.469 42.059 -0.008 0.000 0.933 464 L HN 0.314 nan 8.230 nan 0.000 0.449 465 T N -1.090 113.675 114.554 0.350 0.000 2.978 465 T HA -0.069 4.277 4.350 -0.008 0.000 0.262 465 T C 1.549 176.375 174.700 0.211 0.000 1.063 465 T CA 0.960 63.261 62.100 0.335 0.000 1.140 465 T CB -0.260 68.738 68.868 0.216 0.000 0.886 465 T HN 0.387 nan 8.240 nan 0.000 0.470 466 N N 1.685 120.480 118.700 0.159 0.000 2.060 466 N HA -0.183 4.552 4.740 -0.008 0.000 0.195 466 N C 2.131 177.716 175.510 0.126 0.000 1.028 466 N CA 1.261 54.386 53.050 0.124 0.000 0.861 466 N CB -0.226 38.320 38.487 0.098 0.000 1.029 466 N HN 0.367 nan 8.380 nan 0.000 0.428 467 A N 0.376 123.266 122.820 0.118 0.000 2.019 467 A HA -0.123 4.192 4.320 -0.008 0.000 0.219 467 A C 2.382 180.050 177.584 0.141 0.000 1.164 467 A CA 1.002 53.101 52.037 0.104 0.000 0.644 467 A CB -0.739 18.302 19.000 0.068 0.000 0.805 467 A HN 0.502 nan 8.150 nan 0.000 0.449 468 C N -0.795 118.619 119.300 0.190 0.000 2.453 468 C HA 0.000 4.455 4.460 -0.008 0.000 0.277 468 C C 2.499 177.664 174.990 0.292 0.000 1.262 468 C CA 0.766 59.945 59.018 0.267 0.000 1.718 468 C CB -1.295 26.625 27.740 0.302 0.000 2.031 468 C HN 0.629 nan 8.230 nan 0.000 0.480 469 I N 1.624 122.322 120.570 0.214 0.000 2.226 469 I HA -0.193 3.972 4.170 -0.008 0.000 0.245 469 I C 2.789 179.027 176.117 0.201 0.000 1.100 469 I CA 1.517 62.928 61.300 0.185 0.000 1.374 469 I CB -0.540 37.538 38.000 0.130 0.000 1.057 469 I HN 0.285 nan 8.210 nan 0.000 0.413 470 A N 0.699 123.626 122.820 0.179 0.000 1.877 470 A HA -0.226 4.089 4.320 -0.008 0.000 0.216 470 A C 2.240 179.959 177.584 0.225 0.000 1.186 470 A CA 1.575 53.711 52.037 0.165 0.000 0.620 470 A CB -0.847 18.225 19.000 0.121 0.000 0.822 470 A HN 0.364 nan 8.150 nan 0.000 0.443 471 L N -0.222 121.155 121.223 0.257 0.000 2.093 471 L HA -0.079 4.257 4.340 -0.008 0.000 0.208 471 L C 2.623 179.872 176.870 0.632 0.000 1.085 471 L CA 2.459 57.506 54.840 0.344 0.000 0.755 471 L CB -0.748 41.370 42.059 0.098 0.000 0.904 471 L HN 0.368 nan 8.230 nan 0.000 0.435 472 S N -1.431 114.654 115.700 0.642 0.000 2.368 472 S HA -0.203 4.263 4.470 -0.008 0.000 0.225 472 S C 1.967 176.810 174.600 0.405 0.000 1.030 472 S CA 1.147 59.683 58.200 0.560 0.000 0.999 472 S CB -0.205 63.172 63.200 0.295 0.000 0.844 472 S HN 0.560 nan 8.310 nan 0.000 0.459 473 Q N 0.812 120.794 119.800 0.303 0.000 2.119 473 Q HA 0.014 4.350 4.340 -0.008 0.000 0.201 473 Q C 2.375 178.527 176.000 0.254 0.000 0.972 473 Q CA 1.107 57.047 55.803 0.229 0.000 0.847 473 Q CB -0.398 28.438 28.738 0.163 0.000 0.903 473 Q HN 0.574 nan 8.270 nan 0.000 0.433 474 R N -0.904 119.771 120.500 0.293 0.000 2.081 474 R HA -0.168 4.167 4.340 -0.008 0.000 0.235 474 R C 2.110 178.622 176.300 0.354 0.000 1.131 474 R CA 1.524 57.786 56.100 0.271 0.000 0.960 474 R CB -0.275 30.195 30.300 0.284 0.000 0.856 474 R HN 0.303 nan 8.270 nan 0.000 0.436 475 W N 0.725 122.244 121.300 0.364 0.000 2.379 475 W HA -0.050 4.605 4.660 -0.008 0.000 0.307 475 W C 2.014 178.701 176.519 0.280 0.000 1.200 475 W CA 0.703 58.184 57.345 0.227 0.000 1.297 475 W CB -0.279 29.248 29.460 0.112 0.000 1.140 475 W HN -0.002 nan 8.180 nan 0.000 0.507 476 I N -0.019 120.807 120.570 0.426 0.000 2.226 476 I HA -0.301 3.864 4.170 -0.008 0.000 0.245 476 I C 2.475 178.722 176.117 0.218 0.000 1.100 476 I CA 1.961 63.419 61.300 0.264 0.000 1.374 476 I CB -0.937 37.167 38.000 0.173 0.000 1.057 476 I HN 0.018 nan 8.210 nan 0.000 0.413 477 T N -1.210 113.467 114.554 0.205 0.000 3.148 477 T HA 0.323 4.668 4.350 -0.008 0.000 0.253 477 T C 0.811 175.611 174.700 0.167 0.000 1.134 477 T CA 0.042 62.232 62.100 0.150 0.000 1.051 477 T CB -0.316 68.617 68.868 0.108 0.000 0.959 477 T HN 0.216 nan 8.240 nan 0.000 0.525 478 A N 1.998 124.966 122.820 0.246 0.000 2.462 478 A HA 0.545 4.861 4.320 -0.008 0.000 0.243 478 A C 0.383 178.138 177.584 0.285 0.000 1.076 478 A CA -0.480 51.675 52.037 0.197 0.000 0.773 478 A CB 0.391 19.489 19.000 0.164 0.000 1.010 478 A HN 0.297 nan 8.150 nan 0.000 0.493 479 K N 0.732 121.212 120.400 0.133 0.000 2.288 479 K HA 0.240 4.556 4.320 -0.008 0.000 0.234 479 K C 1.094 177.748 176.600 0.090 0.000 1.037 479 K CA -0.650 55.725 56.287 0.147 0.000 0.914 479 K CB 0.554 33.095 32.500 0.069 0.000 1.197 479 K HN 0.871 nan 8.250 nan 0.000 0.471 480 E N 1.205 121.465 120.200 0.101 0.000 2.097 480 E HA -0.255 4.090 4.350 -0.008 0.000 0.196 480 E C 0.664 177.251 176.600 -0.022 0.000 1.000 480 E CA 2.053 58.480 56.400 0.044 0.000 0.804 480 E CB 0.074 29.803 29.700 0.049 0.000 0.740 480 E HN 0.582 nan 8.360 nan 0.000 0.454 481 D N -0.178 120.207 120.400 -0.026 0.000 2.378 481 D HA -0.142 4.494 4.640 -0.008 0.000 0.227 481 D C 0.771 177.010 176.300 -0.102 0.000 1.012 481 D CA 0.581 54.548 54.000 -0.055 0.000 0.905 481 D CB -0.145 40.629 40.800 -0.043 0.000 0.895 481 D HN 0.202 nan 8.370 nan 0.000 0.532 482 D N 0.057 120.381 120.400 -0.127 0.000 2.366 482 D HA 0.080 4.715 4.640 -0.008 0.000 0.205 482 D C 2.214 178.319 176.300 -0.324 0.000 1.022 482 D CA -0.060 53.800 54.000 -0.233 0.000 0.868 482 D CB 0.450 41.120 40.800 -0.218 0.000 0.953 482 D HN 0.276 nan 8.370 nan 0.000 0.514 483 L N 0.918 122.027 121.223 -0.190 0.000 2.127 483 L HA -0.190 4.146 4.340 -0.008 0.000 0.211 483 L C 2.190 179.000 176.870 -0.100 0.000 1.089 483 L CA 0.894 55.673 54.840 -0.102 0.000 0.757 483 L CB -0.464 41.544 42.059 -0.086 0.000 0.899 483 L HN 0.004 nan 8.230 nan 0.000 0.434 484 N N 0.128 118.744 118.700 -0.139 0.000 2.223 484 N HA -0.195 4.541 4.740 -0.008 0.000 0.185 484 N C 1.957 177.357 175.510 -0.183 0.000 1.016 484 N CA 1.378 54.355 53.050 -0.122 0.000 0.863 484 N CB 0.013 38.437 38.487 -0.104 0.000 0.983 484 N HN 0.329 nan 8.380 nan 0.000 0.429 485 S N -1.275 114.228 115.700 -0.329 0.000 2.474 485 S HA -0.026 4.439 4.470 -0.008 0.000 0.235 485 S C 0.393 174.724 174.600 -0.448 0.000 0.997 485 S CA 0.104 58.061 58.200 -0.405 0.000 0.949 485 S CB -0.636 62.258 63.200 -0.510 0.000 0.766 485 S HN 0.143 nan 8.310 nan 0.000 0.517 486 F N 3.135 122.929 119.950 -0.260 0.000 2.418 486 F HA 0.551 5.073 4.527 -0.008 0.000 0.341 486 F C 0.877 176.601 175.800 -0.126 0.000 1.120 486 F CA -0.707 57.155 58.000 -0.230 0.000 1.232 486 F CB 0.448 39.205 39.000 -0.406 0.000 1.175 486 F HN 0.254 nan 8.300 nan 0.000 0.569 487 N N 0.683 119.490 118.700 0.178 0.000 2.859 487 N HA 0.260 4.995 4.740 -0.008 0.000 0.250 487 N C 0.170 175.816 175.510 0.226 0.000 1.341 487 N CA 0.033 53.147 53.050 0.107 0.000 0.881 487 N CB 1.672 40.187 38.487 0.046 0.000 1.516 487 N HN 0.565 nan 8.380 nan 0.000 0.503 488 A N 1.143 124.060 122.820 0.162 0.000 1.997 488 A HA -0.224 4.091 4.320 -0.008 0.000 0.221 488 A C 1.882 179.545 177.584 0.131 0.000 1.172 488 A CA 3.057 55.208 52.037 0.190 0.000 0.645 488 A CB -1.457 17.594 19.000 0.086 0.000 0.813 488 A HN 0.907 nan 8.150 nan 0.000 0.454 489 T N -2.627 111.982 114.554 0.093 0.000 3.025 489 T HA -0.127 4.219 4.350 -0.008 0.000 0.270 489 T C 1.094 175.826 174.700 0.053 0.000 1.126 489 T CA 1.381 63.512 62.100 0.052 0.000 1.105 489 T CB -0.473 68.415 68.868 0.032 0.000 0.884 489 T HN 0.428 nan 8.240 nan 0.000 0.522 490 D N 1.699 122.169 120.400 0.118 0.000 2.178 490 D HA 0.008 4.643 4.640 -0.008 0.000 0.201 490 D C 1.823 178.089 176.300 -0.056 0.000 0.980 490 D CA 0.854 54.910 54.000 0.093 0.000 0.842 490 D CB -0.164 40.805 40.800 0.281 0.000 0.948 490 D HN 0.462 nan 8.370 nan 0.000 0.472 491 L N 0.387 121.540 121.223 -0.118 0.000 2.567 491 L HA 0.093 4.428 4.340 -0.008 0.000 0.225 491 L C 2.208 179.026 176.870 -0.086 0.000 1.119 491 L CA -0.010 54.721 54.840 -0.182 0.000 0.871 491 L CB -0.207 41.699 42.059 -0.255 0.000 1.036 491 L HN -0.056 nan 8.230 nan 0.000 0.459 492 K N 1.200 121.574 120.400 -0.044 0.000 2.071 492 K HA -0.262 4.054 4.320 -0.008 0.000 0.217 492 K C 0.658 177.242 176.600 -0.027 0.000 1.054 492 K CA 2.284 58.556 56.287 -0.025 0.000 0.937 492 K CB 0.005 32.499 32.500 -0.010 0.000 0.719 492 K HN 0.326 nan 8.250 nan 0.000 0.454 493 D N 0.307 120.690 120.400 -0.029 0.000 2.424 493 D HA 0.130 4.766 4.640 -0.008 0.000 0.220 493 D C -0.254 176.026 176.300 -0.032 0.000 1.150 493 D CA 0.045 54.030 54.000 -0.026 0.000 0.831 493 D CB 0.312 41.102 40.800 -0.017 0.000 0.981 493 D HN 0.197 nan 8.370 nan 0.000 0.500 494 L N 1.351 122.549 121.223 -0.042 0.000 2.307 494 L HA 0.231 4.566 4.340 -0.008 0.000 0.282 494 L C 1.096 177.948 176.870 -0.030 0.000 1.051 494 L CA -0.530 54.287 54.840 -0.038 0.000 0.804 494 L CB 1.586 43.613 42.059 -0.053 0.000 1.197 494 L HN -0.080 nan 8.230 nan 0.000 0.431 495 S N 0.203 115.889 115.700 -0.024 0.000 2.655 495 S HA 0.121 4.587 4.470 -0.008 0.000 0.265 495 S C 1.218 175.826 174.600 0.014 0.000 1.240 495 S CA -0.150 58.046 58.200 -0.007 0.000 0.986 495 S CB 1.470 64.670 63.200 -0.000 0.000 0.985 495 S HN 0.732 nan 8.310 nan 0.000 0.562 496 S N 0.208 115.900 115.700 -0.015 0.000 2.400 496 S HA -0.226 4.240 4.470 -0.008 0.000 0.232 496 S C 1.468 176.033 174.600 -0.058 0.000 1.025 496 S CA 1.547 59.702 58.200 -0.074 0.000 0.993 496 S CB -1.201 61.905 63.200 -0.156 0.000 0.808 496 S HN 0.860 nan 8.310 nan 0.000 0.478 497 H N 1.554 120.664 119.070 0.066 0.000 2.353 497 H HA 0.055 4.606 4.556 -0.008 0.000 0.300 497 H C 2.520 178.015 175.328 0.279 0.000 1.090 497 H CA 1.937 58.104 56.048 0.198 0.000 1.327 497 H CB -0.287 29.632 29.762 0.262 0.000 1.383 497 H HN 0.519 nan 8.280 nan 0.000 0.508 498 Q N -0.392 119.555 119.800 0.245 0.000 2.172 498 Q HA -0.078 4.257 4.340 -0.008 0.000 0.200 498 Q C 1.923 178.059 176.000 0.226 0.000 0.964 498 Q CA 0.596 56.548 55.803 0.248 0.000 0.855 498 Q CB 0.043 28.827 28.738 0.077 0.000 0.918 498 Q HN 0.279 nan 8.270 nan 0.000 0.444 499 L N 1.091 122.393 121.223 0.132 0.000 2.027 499 L HA -0.185 4.151 4.340 -0.008 0.000 0.206 499 L C 1.972 178.910 176.870 0.114 0.000 1.074 499 L CA 1.701 56.603 54.840 0.105 0.000 0.745 499 L CB -0.546 41.517 42.059 0.007 0.000 0.898 499 L HN 0.188 nan 8.230 nan 0.000 0.433 500 N N -0.593 118.153 118.700 0.078 0.000 2.104 500 N HA -0.255 4.480 4.740 -0.008 0.000 0.190 500 N C 1.865 177.417 175.510 0.071 0.000 1.024 500 N CA 1.446 54.521 53.050 0.042 0.000 0.853 500 N CB -0.046 38.480 38.487 0.065 0.000 1.008 500 N HN 0.313 nan 8.380 nan 0.000 0.424 501 E N -0.578 119.730 120.200 0.181 0.000 2.150 501 E HA -0.121 4.224 4.350 -0.008 0.000 0.193 501 E C 1.677 178.351 176.600 0.124 0.000 0.985 501 E CA 0.711 57.192 56.400 0.135 0.000 0.814 501 E CB -0.593 29.248 29.700 0.235 0.000 0.752 501 E HN 0.485 nan 8.360 nan 0.000 0.466 502 F N 0.554 120.535 119.950 0.051 0.000 2.134 502 F HA -0.107 4.416 4.527 -0.007 0.000 0.299 502 F C 1.691 177.483 175.800 -0.012 0.000 1.097 502 F CA 1.427 59.448 58.000 0.035 0.000 1.264 502 F CB -0.427 38.590 39.000 0.027 0.000 1.001 502 F HN 0.057 nan 8.300 nan 0.000 0.479 503 L N 0.159 121.142 121.223 -0.400 0.000 2.056 503 L HA -0.138 4.197 4.340 -0.008 0.000 0.207 503 L C 2.868 179.542 176.870 -0.326 0.000 1.078 503 L CA 1.143 55.678 54.840 -0.510 0.000 0.749 503 L CB -1.166 40.691 42.059 -0.337 0.000 0.901 503 L HN 0.285 nan 8.230 nan 0.000 0.433 504 A N -0.788 121.919 122.820 -0.189 0.000 1.940 504 A HA -0.227 4.089 4.320 -0.008 0.000 0.219 504 A C 2.255 179.757 177.584 -0.138 0.000 1.176 504 A CA 1.377 53.331 52.037 -0.138 0.000 0.631 504 A CB -0.351 18.599 19.000 -0.083 0.000 0.814 504 A HN 0.400 nan 8.150 nan 0.000 0.446 505 Q N -0.670 119.052 119.800 -0.129 0.000 2.079 505 Q HA -0.103 4.232 4.340 -0.008 0.000 0.200 505 Q C 2.206 178.134 176.000 -0.120 0.000 0.974 505 Q CA 2.000 57.752 55.803 -0.085 0.000 0.840 505 Q CB -0.862 27.868 28.738 -0.015 0.000 0.898 505 Q HN 0.683 nan 8.270 nan 0.000 0.430 506 T N 1.968 116.382 114.554 -0.234 0.000 2.777 506 T HA -0.106 4.240 4.350 -0.008 0.000 0.266 506 T C 1.859 176.451 174.700 -0.181 0.000 1.040 506 T CA 0.707 62.671 62.100 -0.226 0.000 1.141 506 T CB -0.255 68.357 68.868 -0.427 0.000 0.868 506 T HN 0.072 nan 8.240 nan 0.000 0.444 507 L N 1.466 122.565 121.223 -0.208 0.000 2.131 507 L HA -0.047 4.288 4.340 -0.008 0.000 0.210 507 L C 2.291 179.075 176.870 -0.143 0.000 1.092 507 L CA 1.665 56.394 54.840 -0.186 0.000 0.759 507 L CB -0.772 41.159 42.059 -0.214 0.000 0.903 507 L HN 0.254 nan 8.230 nan 0.000 0.435 508 Q N -0.973 118.756 119.800 -0.118 0.000 2.364 508 Q HA -0.148 4.187 4.340 -0.008 0.000 0.209 508 Q C 1.233 177.190 176.000 -0.073 0.000 0.977 508 Q CA 0.967 56.716 55.803 -0.089 0.000 0.885 508 Q CB 0.090 28.788 28.738 -0.067 0.000 0.941 508 Q HN 0.367 nan 8.270 nan 0.000 0.464 509 R N -0.740 119.716 120.500 -0.074 0.000 2.509 509 R HA 0.272 4.608 4.340 -0.008 0.000 0.300 509 R C -0.315 175.942 176.300 -0.071 0.000 0.985 509 R CA -0.006 56.060 56.100 -0.056 0.000 1.092 509 R CB 0.731 31.014 30.300 -0.027 0.000 1.237 509 R HN 0.043 nan 8.270 nan 0.000 0.546 510 A N 2.363 125.124 122.820 -0.098 0.000 2.425 510 A HA 0.354 4.670 4.320 -0.008 0.000 0.242 510 A C -1.817 175.703 177.584 -0.106 0.000 1.077 510 A CA -0.843 51.125 52.037 -0.116 0.000 0.781 510 A CB -0.280 18.631 19.000 -0.148 0.000 1.020 510 A HN 0.056 nan 8.150 nan 0.000 0.494 511 P HA 0.484 nan 4.420 nan 0.000 0.276 511 P C -1.086 176.141 177.300 -0.121 0.000 1.244 511 P CA -0.345 62.675 63.100 -0.133 0.000 0.801 511 P CB 0.873 32.487 31.700 -0.144 0.000 1.006 512 L N 2.869 124.015 121.223 -0.130 0.000 2.332 512 L HA 0.536 4.871 4.340 -0.008 0.000 0.269 512 L C -2.173 174.591 176.870 -0.176 0.000 1.016 512 L CA -2.260 52.498 54.840 -0.137 0.000 0.809 512 L CB 0.601 42.617 42.059 -0.070 0.000 1.280 512 L HN 0.292 nan 8.230 nan 0.000 0.447 513 P HA 0.005 nan 4.420 nan 0.000 0.266 513 P C 0.513 177.740 177.300 -0.121 0.000 1.195 513 P CA -0.269 62.705 63.100 -0.211 0.000 0.768 513 P CB 0.491 32.003 31.700 -0.314 0.000 0.838 514 L N 4.125 125.278 121.223 -0.117 0.000 2.043 514 L HA -0.123 4.212 4.340 -0.008 0.000 0.212 514 L C 2.163 178.923 176.870 -0.184 0.000 1.075 514 L CA 2.621 57.356 54.840 -0.175 0.000 0.752 514 L CB -1.622 40.348 42.059 -0.147 0.000 0.891 514 L HN 0.535 nan 8.230 nan 0.000 0.432 515 G N -2.213 106.555 108.800 -0.053 0.000 2.450 515 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.220 515 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.220 515 G C 1.309 176.268 174.900 0.098 0.000 1.130 515 G CA 1.046 46.148 45.100 0.004 0.000 0.760 515 G HN 0.547 nan 8.290 nan 0.000 0.557 516 H N 0.264 119.332 119.070 -0.003 0.000 2.357 516 H HA 0.033 4.585 4.556 -0.007 0.000 0.301 516 H C 2.655 177.982 175.328 -0.002 0.000 1.082 516 H CA 0.773 56.903 56.048 0.138 0.000 1.342 516 H CB -0.107 29.775 29.762 0.201 0.000 1.389 516 H HN 0.197 nan 8.280 nan 0.000 0.511 517 I N 0.951 121.513 120.570 -0.014 0.000 2.179 517 I HA -0.226 3.939 4.170 -0.008 0.000 0.242 517 I C 2.000 177.948 176.117 -0.281 0.000 1.088 517 I CA 1.321 62.536 61.300 -0.141 0.000 1.357 517 I CB -0.841 37.007 38.000 -0.253 0.000 1.051 517 I HN 0.247 nan 8.210 nan 0.000 0.409 518 K N 0.190 120.256 120.400 -0.557 0.000 2.057 518 K HA -0.223 4.092 4.320 -0.008 0.000 0.207 518 K C 2.224 178.711 176.600 -0.189 0.000 1.049 518 K CA 1.311 57.228 56.287 -0.617 0.000 0.931 518 K CB -0.182 32.000 32.500 -0.531 0.000 0.714 518 K HN 0.043 nan 8.250 nan 0.000 0.440 519 R N 1.398 121.843 120.500 -0.092 0.000 2.081 519 R HA -0.028 4.307 4.340 -0.008 0.000 0.235 519 R C 2.077 178.335 176.300 -0.071 0.000 1.131 519 R CA 1.435 57.535 56.100 -0.001 0.000 0.960 519 R CB -0.377 30.002 30.300 0.131 0.000 0.856 519 R HN 0.163 nan 8.270 nan 0.000 0.436 520 M N -0.089 119.389 119.600 -0.203 0.000 2.108 520 M HA -0.217 4.258 4.480 -0.008 0.000 0.261 520 M C 2.020 178.068 176.300 -0.420 0.000 1.066 520 M CA 2.060 57.029 55.300 -0.552 0.000 1.107 520 M CB -0.095 32.178 32.600 -0.545 0.000 1.356 520 M HN 0.210 nan 8.290 nan 0.000 0.406 521 Q N 0.681 120.446 119.800 -0.057 0.000 2.079 521 Q HA -0.218 4.117 4.340 -0.008 0.000 0.200 521 Q C 1.671 177.649 176.000 -0.037 0.000 0.974 521 Q CA 2.267 58.108 55.803 0.064 0.000 0.840 521 Q CB -0.384 28.692 28.738 0.563 0.000 0.898 521 Q HN 0.665 nan 8.270 nan 0.000 0.430 522 E N -0.725 119.455 120.200 -0.033 0.000 2.077 522 E HA -0.159 4.186 4.350 -0.008 0.000 0.193 522 E C 1.639 178.178 176.600 -0.103 0.000 0.989 522 E CA 1.971 58.350 56.400 -0.034 0.000 0.800 522 E CB 0.058 29.748 29.700 -0.018 0.000 0.746 522 E HN 0.367 nan 8.360 nan 0.000 0.452 523 V N -2.084 117.696 119.914 -0.223 0.000 3.307 523 V HA 0.039 4.155 4.120 -0.008 0.000 0.253 523 V C 1.312 177.262 176.094 -0.240 0.000 1.149 523 V CA 0.485 62.634 62.300 -0.253 0.000 1.112 523 V CB -0.419 31.218 31.823 -0.310 0.000 0.777 523 V HN 0.186 nan 8.190 nan 0.000 0.464 524 Y N 0.397 120.470 120.300 -0.379 0.000 2.442 524 Y HA 0.422 4.968 4.550 -0.008 0.000 0.250 524 Y C 1.275 176.831 175.900 -0.573 0.000 1.113 524 Y CA -0.837 56.894 58.100 -0.614 0.000 1.273 524 Y CB -0.618 37.063 38.460 -1.298 0.000 1.138 524 Y HN 0.456 nan 8.280 nan 0.000 0.522 525 N N 0.435 118.965 118.700 -0.283 0.000 2.705 525 N HA -0.242 4.493 4.740 -0.008 0.000 0.255 525 N C 0.137 175.559 175.510 -0.147 0.000 1.008 525 N CA 0.216 53.178 53.050 -0.147 0.000 0.742 525 N CB -1.576 36.880 38.487 -0.052 0.000 0.906 525 N HN 0.140 nan 8.380 nan 0.000 0.541 526 F N 0.149 119.847 119.950 -0.420 0.000 2.333 526 F HA 0.013 4.535 4.527 -0.007 0.000 0.300 526 F C 2.052 177.602 175.800 -0.417 0.000 1.083 526 F CA 0.636 58.207 58.000 -0.714 0.000 1.395 526 F CB -0.320 37.586 39.000 -1.823 0.000 1.056 526 F HN 0.277 nan 8.300 nan 0.000 0.529 527 N N 0.192 118.953 118.700 0.100 0.000 2.364 527 N HA -0.106 4.629 4.740 -0.008 0.000 0.183 527 N C 1.930 177.515 175.510 0.126 0.000 1.022 527 N CA 1.063 54.273 53.050 0.267 0.000 0.883 527 N CB -0.355 38.295 38.487 0.272 0.000 0.965 527 N HN 0.253 nan 8.380 nan 0.000 0.438 528 A N 0.229 123.091 122.820 0.069 0.000 2.169 528 A HA 0.145 4.460 4.320 -0.008 0.000 0.212 528 A C 0.953 178.557 177.584 0.033 0.000 1.153 528 A CA -0.108 51.955 52.037 0.044 0.000 0.756 528 A CB -0.095 18.922 19.000 0.027 0.000 0.813 528 A HN 0.145 nan 8.150 nan 0.000 0.471 529 I N 1.417 122.007 120.570 0.032 0.000 2.452 529 I HA 0.013 4.179 4.170 -0.008 0.000 0.287 529 I C 0.420 176.543 176.117 0.009 0.000 1.079 529 I CA -0.352 60.955 61.300 0.012 0.000 1.387 529 I CB 0.617 38.610 38.000 -0.012 0.000 1.404 529 I HN 0.213 nan 8.210 nan 0.000 0.522 530 N N 3.993 122.694 118.700 0.002 0.000 2.373 530 N HA -0.054 4.681 4.740 -0.008 0.000 0.181 530 N C 0.627 176.131 175.510 -0.010 0.000 1.082 530 N CA 0.206 53.255 53.050 -0.000 0.000 0.885 530 N CB -0.035 38.454 38.487 0.003 0.000 0.977 530 N HN 0.574 nan 8.380 nan 0.000 0.462 531 N N 2.112 120.802 118.700 -0.017 0.000 2.374 531 N HA -0.075 4.660 4.740 -0.008 0.000 0.269 531 N C 1.164 176.649 175.510 -0.041 0.000 1.310 531 N CA 0.214 53.252 53.050 -0.020 0.000 0.877 531 N CB 0.725 39.190 38.487 -0.036 0.000 1.096 531 N HN 0.135 nan 8.380 nan 0.000 0.484 532 S N 3.419 119.097 115.700 -0.037 0.000 2.399 532 S HA -0.112 4.354 4.470 -0.008 0.000 0.231 532 S C 1.245 175.666 174.600 -0.299 0.000 1.022 532 S CA 0.685 58.789 58.200 -0.160 0.000 0.983 532 S CB -0.008 63.148 63.200 -0.072 0.000 0.803 532 S HN 0.613 nan 8.310 nan 0.000 0.480 533 E N 1.332 121.497 120.200 -0.059 0.000 2.072 533 E HA 0.043 4.388 4.350 -0.008 0.000 0.191 533 E C 2.117 178.730 176.600 0.023 0.000 0.985 533 E CA 0.987 57.418 56.400 0.051 0.000 0.801 533 E CB -0.340 29.446 29.700 0.144 0.000 0.750 533 E HN 0.614 nan 8.360 nan 0.000 0.452 534 I N 0.580 121.126 120.570 -0.040 0.000 2.202 534 I HA -0.223 3.942 4.170 -0.008 0.000 0.242 534 I C 2.808 178.880 176.117 -0.075 0.000 1.091 534 I CA 0.824 62.069 61.300 -0.093 0.000 1.368 534 I CB -0.202 37.714 38.000 -0.140 0.000 1.058 534 I HN -0.005 nan 8.210 nan 0.000 0.410 535 R N 0.606 121.074 120.500 -0.054 0.000 2.091 535 R HA -0.243 4.092 4.340 -0.008 0.000 0.238 535 R C 2.432 178.727 176.300 -0.007 0.000 1.136 535 R CA 1.820 57.930 56.100 0.016 0.000 0.959 535 R CB -0.412 29.878 30.300 -0.016 0.000 0.856 535 R HN 0.239 nan 8.270 nan 0.000 0.437 536 F N 1.493 121.262 119.950 -0.302 0.000 2.065 536 F HA -0.234 4.288 4.527 -0.009 0.000 0.298 536 F C 2.089 177.788 175.800 -0.167 0.000 1.112 536 F CA 1.833 59.629 58.000 -0.339 0.000 1.212 536 F CB -0.296 38.336 39.000 -0.613 0.000 0.975 536 F HN -0.070 nan 8.300 nan 0.000 0.476 537 R N -0.447 119.852 120.500 -0.335 0.000 2.092 537 R HA -0.220 4.115 4.340 -0.008 0.000 0.231 537 R C 2.429 178.576 176.300 -0.255 0.000 1.119 537 R CA 1.628 57.475 56.100 -0.422 0.000 0.970 537 R CB -1.217 28.948 30.300 -0.226 0.000 0.864 537 R HN 0.664 nan 8.270 nan 0.000 0.440 538 W N 1.796 122.893 121.300 -0.338 0.000 2.355 538 W HA -0.175 4.481 4.660 -0.007 0.000 0.309 538 W C 1.318 177.729 176.519 -0.179 0.000 1.206 538 W CA 1.112 58.302 57.345 -0.260 0.000 1.284 538 W CB -0.137 29.181 29.460 -0.238 0.000 1.145 538 W HN 0.056 nan 8.180 nan 0.000 0.502 539 L N 0.662 121.679 121.223 -0.343 0.000 2.093 539 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 539 L C 2.874 179.494 176.870 -0.416 0.000 1.085 539 L CA 1.203 55.764 54.840 -0.465 0.000 0.755 539 L CB -0.893 41.004 42.059 -0.270 0.000 0.904 539 L HN -0.066 nan 8.230 nan 0.000 0.435 540 R N -0.106 120.142 120.500 -0.420 0.000 2.081 540 R HA -0.189 4.146 4.340 -0.008 0.000 0.235 540 R C 2.247 178.338 176.300 -0.347 0.000 1.131 540 R CA 1.338 57.200 56.100 -0.397 0.000 0.960 540 R CB -0.524 29.457 30.300 -0.530 0.000 0.856 540 R HN 0.197 nan 8.270 nan 0.000 0.436 541 L N 0.613 121.626 121.223 -0.349 0.000 2.046 541 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 541 L C 2.111 178.778 176.870 -0.338 0.000 1.077 541 L CA 1.674 56.337 54.840 -0.294 0.000 0.747 541 L CB -0.500 41.434 42.059 -0.209 0.000 0.896 541 L HN 0.163 nan 8.230 nan 0.000 0.432 542 C N -0.411 118.601 119.300 -0.480 0.000 2.453 542 C HA -0.107 4.349 4.460 -0.008 0.000 0.277 542 C C 2.703 177.526 174.990 -0.279 0.000 1.262 542 C CA 0.477 59.258 59.018 -0.395 0.000 1.718 542 C CB -0.891 26.532 27.740 -0.528 0.000 2.031 542 C HN 0.560 nan 8.230 nan 0.000 0.480 543 I N 0.901 121.287 120.570 -0.307 0.000 2.252 543 I HA -0.183 3.982 4.170 -0.008 0.000 0.245 543 I C 2.519 178.372 176.117 -0.440 0.000 1.102 543 I CA 1.656 62.770 61.300 -0.311 0.000 1.385 543 I CB -1.562 36.323 38.000 -0.191 0.000 1.064 543 I HN 0.526 nan 8.210 nan 0.000 0.414 544 Q N 0.035 119.638 119.800 -0.328 0.000 2.291 544 Q HA -0.071 4.264 4.340 -0.008 0.000 0.205 544 Q C 1.785 177.598 176.000 -0.312 0.000 0.970 544 Q CA 1.097 56.723 55.803 -0.296 0.000 0.876 544 Q CB -0.035 28.570 28.738 -0.222 0.000 0.935 544 Q HN 0.355 nan 8.270 nan 0.000 0.455 545 S N 0.287 115.802 115.700 -0.308 0.000 2.597 545 S HA 0.086 4.552 4.470 -0.008 0.000 0.224 545 S C -0.260 174.163 174.600 -0.294 0.000 0.955 545 S CA -0.119 57.927 58.200 -0.256 0.000 0.933 545 S CB 0.226 63.303 63.200 -0.204 0.000 0.788 545 S HN 0.274 nan 8.310 nan 0.000 0.488 546 K N 0.284 120.363 120.400 -0.534 0.000 3.125 546 K HA -0.180 4.136 4.320 -0.008 0.000 0.268 546 K C -0.912 175.600 176.600 -0.147 0.000 1.078 546 K CA 0.434 56.247 56.287 -0.790 0.000 0.775 546 K CB -1.694 30.531 32.500 -0.459 0.000 1.253 546 K HN 0.468 nan 8.250 nan 0.000 0.486 547 W N 2.593 123.734 121.300 -0.265 0.000 2.342 547 W HA 0.193 4.848 4.660 -0.008 0.000 0.310 547 W C 0.938 177.498 176.519 0.067 0.000 1.128 547 W CA -0.894 56.406 57.345 -0.076 0.000 1.322 547 W CB 0.221 29.594 29.460 -0.145 0.000 1.251 547 W HN 0.142 nan 8.180 nan 0.000 0.439 548 E N 2.026 122.453 120.200 0.378 0.000 2.204 548 E HA -0.226 4.119 4.350 -0.008 0.000 0.195 548 E C 1.016 177.552 176.600 -0.107 0.000 0.990 548 E CA 1.497 58.012 56.400 0.191 0.000 0.821 548 E CB 0.322 30.114 29.700 0.153 0.000 0.750 548 E HN 0.430 nan 8.360 nan 0.000 0.477 549 D N 0.513 120.648 120.400 -0.441 0.000 2.178 549 D HA -0.123 4.513 4.640 -0.008 0.000 0.201 549 D C 1.629 177.571 176.300 -0.597 0.000 0.980 549 D CA 1.154 54.771 54.000 -0.638 0.000 0.842 549 D CB -0.100 40.029 40.800 -1.118 0.000 0.948 549 D HN 0.181 nan 8.370 nan 0.000 0.472 550 A N -0.092 122.354 122.820 -0.624 0.000 2.206 550 A HA 0.027 4.343 4.320 -0.008 0.000 0.211 550 A C 2.030 179.479 177.584 -0.224 0.000 1.158 550 A CA 0.164 51.951 52.037 -0.417 0.000 0.761 550 A CB -0.548 18.219 19.000 -0.389 0.000 0.801 550 A HN 0.171 nan 8.150 nan 0.000 0.473 551 I N 0.894 121.379 120.570 -0.141 0.000 2.113 551 I HA -0.164 4.001 4.170 -0.008 0.000 0.238 551 I C -0.202 175.846 176.117 -0.115 0.000 1.070 551 I CA 1.576 62.829 61.300 -0.079 0.000 1.332 551 I CB -1.046 36.928 38.000 -0.042 0.000 1.044 551 I HN 0.236 nan 8.210 nan 0.000 0.402 552 P HA -0.155 nan 4.420 nan 0.000 0.218 552 P C 1.913 179.145 177.300 -0.113 0.000 1.149 552 P CA 1.591 64.627 63.100 -0.106 0.000 0.817 552 P CB -0.055 31.589 31.700 -0.093 0.000 0.785 553 L N -0.560 120.583 121.223 -0.134 0.000 2.056 553 L HA -0.096 4.239 4.340 -0.008 0.000 0.207 553 L C 2.817 179.612 176.870 -0.126 0.000 1.078 553 L CA 1.629 56.398 54.840 -0.119 0.000 0.749 553 L CB -1.304 40.676 42.059 -0.132 0.000 0.901 553 L HN -0.048 nan 8.230 nan 0.000 0.433 554 A N 0.228 122.956 122.820 -0.154 0.000 1.898 554 A HA -0.129 4.186 4.320 -0.008 0.000 0.216 554 A C 2.269 179.729 177.584 -0.207 0.000 1.181 554 A CA 1.210 53.146 52.037 -0.167 0.000 0.620 554 A CB -0.641 18.257 19.000 -0.170 0.000 0.819 554 A HN 0.323 nan 8.150 nan 0.000 0.442 555 L N -0.565 120.534 121.223 -0.207 0.000 2.046 555 L HA -0.213 4.122 4.340 -0.008 0.000 0.208 555 L C 2.647 179.386 176.870 -0.219 0.000 1.077 555 L CA 1.951 56.633 54.840 -0.263 0.000 0.747 555 L CB -0.371 41.580 42.059 -0.180 0.000 0.896 555 L HN 0.478 nan 8.230 nan 0.000 0.432 556 K N 0.296 120.613 120.400 -0.139 0.000 2.002 556 K HA -0.251 4.065 4.320 -0.008 0.000 0.209 556 K C 2.256 178.807 176.600 -0.082 0.000 1.048 556 K CA 1.797 58.031 56.287 -0.089 0.000 0.930 556 K CB -0.134 32.331 32.500 -0.059 0.000 0.714 556 K HN 0.137 nan 8.250 nan 0.000 0.438 557 M N 0.260 119.808 119.600 -0.086 0.000 2.159 557 M HA -0.143 4.333 4.480 -0.008 0.000 0.263 557 M C 1.940 178.209 176.300 -0.050 0.000 1.063 557 M CA 1.788 57.055 55.300 -0.056 0.000 1.110 557 M CB -0.082 32.483 32.600 -0.059 0.000 1.374 557 M HN 0.278 nan 8.290 nan 0.000 0.411 558 A N -0.440 122.295 122.820 -0.142 0.000 2.019 558 A HA -0.146 4.169 4.320 -0.008 0.000 0.219 558 A C 2.085 179.646 177.584 -0.038 0.000 1.164 558 A CA 2.088 54.018 52.037 -0.178 0.000 0.644 558 A CB -1.010 17.593 19.000 -0.662 0.000 0.805 558 A HN 0.702 nan 8.150 nan 0.000 0.449 559 T N -3.627 110.874 114.554 -0.089 0.000 3.023 559 T HA 0.137 4.483 4.350 -0.008 0.000 0.249 559 T C 1.388 176.115 174.700 0.044 0.000 1.050 559 T CA 0.735 62.812 62.100 -0.037 0.000 1.088 559 T CB -0.108 68.584 68.868 -0.293 0.000 0.946 559 T HN 0.515 nan 8.240 nan 0.000 0.480 560 E N 1.245 121.465 120.200 0.033 0.000 2.418 560 E HA 0.036 4.381 4.350 -0.008 0.000 0.197 560 E C 0.488 177.134 176.600 0.077 0.000 1.026 560 E CA 0.413 56.849 56.400 0.061 0.000 0.862 560 E CB 0.082 29.806 29.700 0.040 0.000 0.799 560 E HN 0.744 nan 8.360 nan 0.000 0.518 561 Q N -1.979 117.872 119.800 0.086 0.000 2.501 561 Q HA 0.540 4.876 4.340 -0.008 0.000 0.288 561 Q C 0.082 176.150 176.000 0.113 0.000 1.051 561 Q CA -0.860 55.005 55.803 0.104 0.000 0.788 561 Q CB 1.205 30.014 28.738 0.118 0.000 1.469 561 Q HN -0.055 nan 8.270 nan 0.000 0.416 562 G N -0.041 108.814 108.800 0.093 0.000 4.110 562 G HA2 0.135 4.090 3.960 -0.008 0.000 0.292 562 G HA3 0.135 4.090 3.960 -0.008 0.000 0.292 562 G C -0.583 174.281 174.900 -0.059 0.000 1.020 562 G CA -0.584 44.551 45.100 0.059 0.000 0.808 562 G HN 0.448 nan 8.290 nan 0.000 0.474 563 R N 0.949 121.401 120.500 -0.080 0.000 2.446 563 R HA 0.190 4.525 4.340 -0.008 0.000 0.314 563 R C 1.678 177.782 176.300 -0.327 0.000 1.003 563 R CA -0.215 55.718 56.100 -0.278 0.000 1.018 563 R CB 0.208 30.295 30.300 -0.354 0.000 0.945 563 R HN 0.201 nan 8.270 nan 0.000 0.419 564 M N 3.593 122.949 119.600 -0.407 0.000 2.144 564 M HA -0.283 4.193 4.480 -0.008 0.000 0.260 564 M C 2.046 178.182 176.300 -0.274 0.000 1.067 564 M CA 1.938 57.053 55.300 -0.308 0.000 1.095 564 M CB -0.332 32.041 32.600 -0.378 0.000 1.365 564 M HN 0.624 nan 8.290 nan 0.000 0.406 565 K N 0.307 120.447 120.400 -0.433 0.000 2.160 565 K HA -0.193 4.123 4.320 -0.008 0.000 0.206 565 K C 1.320 177.575 176.600 -0.575 0.000 1.047 565 K CA 1.642 57.619 56.287 -0.518 0.000 0.930 565 K CB 0.052 32.088 32.500 -0.773 0.000 0.720 565 K HN 0.195 nan 8.250 nan 0.000 0.450 566 F N -0.385 119.269 119.950 -0.494 0.000 2.419 566 F HA 0.120 4.642 4.527 -0.008 0.000 0.283 566 F C 2.441 178.189 175.800 -0.086 0.000 1.044 566 F CA 0.500 58.159 58.000 -0.569 0.000 1.376 566 F CB -0.936 37.800 39.000 -0.439 0.000 1.131 566 F HN -0.113 nan 8.300 nan 0.000 0.585 567 T N 0.823 115.467 114.554 0.149 0.000 2.746 567 T HA -0.152 4.193 4.350 -0.008 0.000 0.267 567 T C 2.141 177.006 174.700 0.275 0.000 1.039 567 T CA 1.473 63.702 62.100 0.215 0.000 1.142 567 T CB -0.195 68.791 68.868 0.197 0.000 0.866 567 T HN 0.132 nan 8.240 nan 0.000 0.444 568 R N 0.662 121.249 120.500 0.145 0.000 2.062 568 R HA -0.040 4.296 4.340 -0.008 0.000 0.231 568 R C -0.456 175.940 176.300 0.159 0.000 1.136 568 R CA 1.413 57.588 56.100 0.125 0.000 0.948 568 R CB -1.325 28.991 30.300 0.028 0.000 0.845 568 R HN 0.346 nan 8.270 nan 0.000 0.430 569 P HA -0.102 nan 4.420 nan 0.000 0.219 569 P C 1.130 178.528 177.300 0.163 0.000 1.150 569 P CA 1.101 64.314 63.100 0.190 0.000 0.814 569 P CB 0.039 31.940 31.700 0.335 0.000 0.787 570 L N -2.568 118.782 121.223 0.210 0.000 2.027 570 L HA -0.137 4.198 4.340 -0.008 0.000 0.206 570 L C 2.303 179.169 176.870 -0.006 0.000 1.074 570 L CA 1.431 56.307 54.840 0.060 0.000 0.745 570 L CB -0.873 41.199 42.059 0.021 0.000 0.898 570 L HN -0.095 nan 8.230 nan 0.000 0.433 571 F N 0.459 120.422 119.950 0.022 0.000 2.171 571 F HA -0.239 4.283 4.527 -0.007 0.000 0.300 571 F C 2.649 178.437 175.800 -0.020 0.000 1.090 571 F CA 1.589 59.580 58.000 -0.014 0.000 1.293 571 F CB -0.298 38.676 39.000 -0.043 0.000 1.013 571 F HN -0.040 nan 8.300 nan 0.000 0.486 572 K N 0.207 120.711 120.400 0.173 0.000 2.026 572 K HA -0.189 4.127 4.320 -0.008 0.000 0.208 572 K C 1.712 178.353 176.600 0.068 0.000 1.048 572 K CA 1.915 58.256 56.287 0.091 0.000 0.929 572 K CB -0.173 32.358 32.500 0.052 0.000 0.713 572 K HN 0.067 nan 8.250 nan 0.000 0.439 573 D N 0.717 121.140 120.400 0.039 0.000 2.117 573 D HA -0.141 4.495 4.640 -0.008 0.000 0.197 573 D C 1.925 178.260 176.300 0.060 0.000 0.987 573 D CA 0.944 54.949 54.000 0.008 0.000 0.829 573 D CB -0.099 40.666 40.800 -0.058 0.000 0.961 573 D HN 0.205 nan 8.370 nan 0.000 0.460 574 L N 0.466 121.720 121.223 0.051 0.000 2.083 574 L HA -0.135 4.201 4.340 -0.008 0.000 0.209 574 L C 2.411 179.356 176.870 0.124 0.000 1.083 574 L CA 1.138 56.025 54.840 0.078 0.000 0.752 574 L CB -0.338 41.706 42.059 -0.025 0.000 0.899 574 L HN -0.013 nan 8.230 nan 0.000 0.433 575 A N -0.320 122.572 122.820 0.121 0.000 2.014 575 A HA -0.026 4.289 4.320 -0.008 0.000 0.218 575 A C 2.388 180.138 177.584 0.275 0.000 1.163 575 A CA 1.392 53.524 52.037 0.160 0.000 0.652 575 A CB -0.473 18.597 19.000 0.117 0.000 0.808 575 A HN 0.383 nan 8.150 nan 0.000 0.449 576 A N -1.605 121.325 122.820 0.185 0.000 2.123 576 A HA 0.295 4.611 4.320 -0.008 0.000 0.214 576 A C 0.603 178.315 177.584 0.213 0.000 1.152 576 A CA 0.069 52.199 52.037 0.154 0.000 0.728 576 A CB -0.280 18.767 19.000 0.079 0.000 0.814 576 A HN 0.448 nan 8.150 nan 0.000 0.464 577 F N 2.409 122.383 119.950 0.040 0.000 2.404 577 F HA 0.331 4.853 4.527 -0.008 0.000 0.358 577 F C 0.857 176.690 175.800 0.055 0.000 1.120 577 F CA -1.891 56.122 58.000 0.022 0.000 1.144 577 F CB 0.645 39.644 39.000 -0.002 0.000 1.133 577 F HN 0.322 nan 8.300 nan 0.000 0.495 578 D N 3.637 124.120 120.400 0.139 0.000 2.149 578 D HA -0.236 4.399 4.640 -0.008 0.000 0.198 578 D C 1.279 177.429 176.300 -0.251 0.000 0.990 578 D CA 1.442 55.413 54.000 -0.049 0.000 0.839 578 D CB -0.157 40.631 40.800 -0.020 0.000 0.948 578 D HN 0.318 nan 8.370 nan 0.000 0.460 579 K N 0.159 120.143 120.400 -0.694 0.000 2.211 579 K HA 0.005 4.321 4.320 -0.008 0.000 0.203 579 K C 2.008 178.310 176.600 -0.497 0.000 1.050 579 K CA 1.292 57.175 56.287 -0.673 0.000 0.945 579 K CB -0.348 31.569 32.500 -0.973 0.000 0.732 579 K HN 0.488 nan 8.250 nan 0.000 0.451 580 S N -0.893 114.516 115.700 -0.485 0.000 2.540 580 S HA 0.033 4.498 4.470 -0.008 0.000 0.222 580 S C 1.670 176.237 174.600 -0.054 0.000 1.008 580 S CA -0.398 57.686 58.200 -0.192 0.000 0.939 580 S CB -0.223 62.918 63.200 -0.098 0.000 0.865 580 S HN 0.278 nan 8.310 nan 0.000 0.499 581 H N 2.672 121.692 119.070 -0.084 0.000 2.265 581 H HA -0.165 4.386 4.556 -0.008 0.000 0.293 581 H C 0.970 176.303 175.328 0.009 0.000 1.089 581 H CA 2.518 58.560 56.048 -0.010 0.000 1.244 581 H CB -0.441 29.315 29.762 -0.010 0.000 1.355 581 H HN 0.341 nan 8.280 nan 0.000 0.485 582 D N 0.207 120.626 120.400 0.032 0.000 2.117 582 D HA -0.156 4.480 4.640 -0.008 0.000 0.197 582 D C 2.377 178.653 176.300 -0.041 0.000 0.987 582 D CA 1.066 55.066 54.000 -0.000 0.000 0.829 582 D CB -0.460 40.377 40.800 0.062 0.000 0.961 582 D HN 0.546 nan 8.370 nan 0.000 0.460 583 Q N 0.036 119.816 119.800 -0.033 0.000 2.167 583 Q HA -0.066 4.269 4.340 -0.008 0.000 0.202 583 Q C 1.981 177.992 176.000 0.018 0.000 0.970 583 Q CA 1.219 57.016 55.803 -0.010 0.000 0.855 583 Q CB 0.017 28.740 28.738 -0.025 0.000 0.911 583 Q HN 0.206 nan 8.270 nan 0.000 0.438 584 A N -0.059 122.759 122.820 -0.004 0.000 1.877 584 A HA -0.151 4.164 4.320 -0.008 0.000 0.216 584 A C 2.191 179.886 177.584 0.186 0.000 1.186 584 A CA 1.618 53.715 52.037 0.100 0.000 0.620 584 A CB -0.857 18.181 19.000 0.062 0.000 0.822 584 A HN 0.295 nan 8.150 nan 0.000 0.443 585 V N 0.057 119.974 119.914 0.005 0.000 2.295 585 V HA -0.264 3.852 4.120 -0.008 0.000 0.246 585 V C 2.681 178.845 176.094 0.118 0.000 1.049 585 V CA 2.351 64.671 62.300 0.034 0.000 1.024 585 V CB -0.811 30.953 31.823 -0.097 0.000 0.648 585 V HN 0.669 nan 8.190 nan 0.000 0.447 586 R N -0.303 120.240 120.500 0.072 0.000 2.081 586 R HA -0.173 4.163 4.340 -0.008 0.000 0.235 586 R C 2.345 178.719 176.300 0.124 0.000 1.131 586 R CA 2.110 58.255 56.100 0.075 0.000 0.960 586 R CB -0.460 29.869 30.300 0.049 0.000 0.856 586 R HN 0.534 nan 8.270 nan 0.000 0.436 587 T N 0.124 114.785 114.554 0.178 0.000 2.746 587 T HA -0.198 4.147 4.350 -0.008 0.000 0.267 587 T C 1.323 176.215 174.700 0.320 0.000 1.039 587 T CA 1.552 63.805 62.100 0.256 0.000 1.142 587 T CB -0.459 68.540 68.868 0.219 0.000 0.866 587 T HN 0.401 nan 8.240 nan 0.000 0.444 588 Y N 2.190 122.593 120.300 0.171 0.000 2.145 588 Y HA -0.166 4.379 4.550 -0.007 0.000 0.286 588 Y C 2.557 178.462 175.900 0.008 0.000 1.145 588 Y CA 1.288 59.359 58.100 -0.048 0.000 1.148 588 Y CB -0.516 37.762 38.460 -0.303 0.000 0.981 588 Y HN 0.090 nan 8.280 nan 0.000 0.507 589 Q N 0.579 120.268 119.800 -0.184 0.000 2.112 589 Q HA -0.237 4.098 4.340 -0.008 0.000 0.206 589 Q C 2.134 178.020 176.000 -0.190 0.000 0.987 589 Q CA 2.105 57.760 55.803 -0.247 0.000 0.858 589 Q CB -0.373 28.331 28.738 -0.055 0.000 0.905 589 Q HN 0.701 nan 8.270 nan 0.000 0.420 590 E N -0.441 119.732 120.200 -0.046 0.000 2.072 590 E HA -0.162 4.183 4.350 -0.008 0.000 0.191 590 E C 1.654 178.195 176.600 -0.098 0.000 0.985 590 E CA 0.880 57.260 56.400 -0.033 0.000 0.801 590 E CB -0.007 29.721 29.700 0.047 0.000 0.750 590 E HN 0.497 nan 8.360 nan 0.000 0.452 591 H N -0.026 118.988 119.070 -0.093 0.000 2.544 591 H HA 0.076 4.627 4.556 -0.008 0.000 0.269 591 H C 1.683 176.935 175.328 -0.126 0.000 0.970 591 H CA 0.622 56.637 56.048 -0.056 0.000 1.219 591 H CB 0.167 29.956 29.762 0.045 0.000 1.421 591 H HN -0.012 nan 8.280 nan 0.000 0.555 592 K N 1.179 121.459 120.400 -0.200 0.000 2.044 592 K HA -0.310 4.006 4.320 -0.008 0.000 0.224 592 K C 2.222 178.745 176.600 -0.129 0.000 1.056 592 K CA 2.006 58.102 56.287 -0.318 0.000 0.962 592 K CB -0.327 31.843 32.500 -0.550 0.000 0.730 592 K HN 0.301 nan 8.250 nan 0.000 0.453 593 A N 0.068 122.822 122.820 -0.111 0.000 2.024 593 A HA -0.136 4.179 4.320 -0.008 0.000 0.220 593 A C 1.891 179.460 177.584 -0.027 0.000 1.164 593 A CA 2.108 54.107 52.037 -0.064 0.000 0.643 593 A CB -0.482 18.479 19.000 -0.065 0.000 0.806 593 A HN 0.571 nan 8.150 nan 0.000 0.451 594 S N -1.886 113.808 115.700 -0.010 0.000 2.572 594 S HA 0.483 4.949 4.470 -0.008 0.000 0.228 594 S C 0.531 175.174 174.600 0.072 0.000 0.963 594 S CA -0.400 57.817 58.200 0.030 0.000 0.939 594 S CB -0.280 62.933 63.200 0.022 0.000 0.804 594 S HN 0.437 nan 8.310 nan 0.000 0.480 595 M N 1.562 121.201 119.600 0.066 0.000 2.369 595 M HA 0.320 4.796 4.480 -0.008 0.000 0.291 595 M C 0.563 176.914 176.300 0.084 0.000 1.178 595 M CA -0.695 54.669 55.300 0.106 0.000 0.996 595 M CB 0.465 33.130 32.600 0.109 0.000 1.472 595 M HN 0.247 nan 8.290 nan 0.000 0.496 596 H N 3.130 122.224 119.070 0.039 0.000 2.803 596 H HA 0.082 4.633 4.556 -0.008 0.000 0.330 596 H C -1.854 173.459 175.328 -0.026 0.000 1.057 596 H CA -1.069 54.977 56.048 -0.002 0.000 1.458 596 H CB 0.994 30.760 29.762 0.007 0.000 1.470 596 H HN 0.342 nan 8.280 nan 0.000 0.560 597 P HA -0.210 nan 4.420 nan 0.000 0.216 597 P C 1.589 178.899 177.300 0.017 0.000 1.157 597 P CA 1.081 64.113 63.100 -0.114 0.000 0.880 597 P CB 0.328 31.914 31.700 -0.191 0.000 0.791 598 V N 0.323 120.315 119.914 0.130 0.000 2.307 598 V HA -0.178 3.937 4.120 -0.008 0.000 0.245 598 V C 2.743 178.870 176.094 0.056 0.000 1.045 598 V CA 2.648 65.001 62.300 0.088 0.000 1.024 598 V CB -1.960 29.878 31.823 0.024 0.000 0.651 598 V HN 0.172 nan 8.190 nan 0.000 0.449 599 T N 0.648 115.252 114.554 0.083 0.000 2.720 599 T HA -0.191 4.154 4.350 -0.008 0.000 0.268 599 T C 2.051 176.770 174.700 0.031 0.000 1.037 599 T CA 1.670 63.767 62.100 -0.006 0.000 1.144 599 T CB -0.460 68.401 68.868 -0.012 0.000 0.864 599 T HN 0.563 nan 8.240 nan 0.000 0.444 600 A N 1.868 124.742 122.820 0.090 0.000 1.933 600 A HA -0.042 4.273 4.320 -0.008 0.000 0.218 600 A C 2.291 179.957 177.584 0.138 0.000 1.175 600 A CA 1.535 53.669 52.037 0.162 0.000 0.628 600 A CB -0.655 18.415 19.000 0.116 0.000 0.814 600 A HN 0.402 nan 8.150 nan 0.000 0.444 601 M N -0.108 119.534 119.600 0.071 0.000 2.067 601 M HA -0.090 4.385 4.480 -0.008 0.000 0.260 601 M C 1.993 178.290 176.300 -0.006 0.000 1.069 601 M CA 1.800 57.128 55.300 0.046 0.000 1.117 601 M CB -0.785 31.840 32.600 0.042 0.000 1.334 601 M HN 0.427 nan 8.290 nan 0.000 0.407 602 L N -0.449 120.758 121.223 -0.027 0.000 2.083 602 L HA -0.189 4.147 4.340 -0.008 0.000 0.209 602 L C 2.438 179.233 176.870 -0.125 0.000 1.083 602 L CA 0.766 55.574 54.840 -0.054 0.000 0.752 602 L CB -0.770 41.261 42.059 -0.047 0.000 0.899 602 L HN 0.130 nan 8.230 nan 0.000 0.433 603 V N 0.140 119.934 119.914 -0.200 0.000 2.358 603 V HA -0.172 3.944 4.120 -0.008 0.000 0.246 603 V C 2.643 178.354 176.094 -0.639 0.000 1.047 603 V CA 1.905 63.957 62.300 -0.413 0.000 1.035 603 V CB -1.163 30.318 31.823 -0.570 0.000 0.658 603 V HN 0.555 nan 8.190 nan 0.000 0.452 604 G N -0.346 108.081 108.800 -0.621 0.000 2.440 604 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.218 604 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.218 604 G C 1.687 176.444 174.900 -0.237 0.000 1.154 604 G CA 0.988 45.789 45.100 -0.498 0.000 0.767 604 G HN 0.450 nan 8.290 nan 0.000 0.552 605 K N 0.176 120.495 120.400 -0.136 0.000 2.026 605 K HA -0.083 4.232 4.320 -0.008 0.000 0.208 605 K C 2.216 178.773 176.600 -0.073 0.000 1.048 605 K CA 1.372 57.621 56.287 -0.064 0.000 0.929 605 K CB -0.113 32.376 32.500 -0.019 0.000 0.713 605 K HN 0.166 nan 8.250 nan 0.000 0.439 606 D N 0.657 120.993 120.400 -0.107 0.000 2.149 606 D HA -0.143 4.492 4.640 -0.008 0.000 0.198 606 D C 1.487 177.739 176.300 -0.080 0.000 0.990 606 D CA 1.029 54.983 54.000 -0.077 0.000 0.839 606 D CB 0.006 40.758 40.800 -0.080 0.000 0.948 606 D HN 0.044 nan 8.370 nan 0.000 0.460 607 L N 0.322 121.449 121.223 -0.160 0.000 2.591 607 L HA 0.096 4.431 4.340 -0.008 0.000 0.228 607 L C 0.582 177.421 176.870 -0.052 0.000 1.133 607 L CA 0.347 55.113 54.840 -0.124 0.000 0.880 607 L CB -0.437 41.465 42.059 -0.262 0.000 1.033 607 L HN -0.043 nan 8.230 nan 0.000 0.450 608 K N -0.577 119.795 120.400 -0.046 0.000 3.077 608 K HA -0.167 4.148 4.320 -0.008 0.000 0.264 608 K C 0.030 176.637 176.600 0.011 0.000 1.008 608 K CA 0.762 57.047 56.287 -0.003 0.000 0.740 608 K CB -2.074 30.441 32.500 0.025 0.000 1.273 608 K HN 0.325 nan 8.250 nan 0.000 0.477 609 V N -3.213 116.697 119.914 -0.007 0.000 3.234 609 V HA 0.757 4.872 4.120 -0.008 0.000 0.317 609 V C 0.526 176.656 176.094 0.061 0.000 1.147 609 V CA -0.045 62.282 62.300 0.045 0.000 1.037 609 V CB 1.904 33.785 31.823 0.096 0.000 1.148 609 V HN 0.474 nan 8.190 nan 0.000 0.455 610 D N 0.000 120.450 120.400 0.084 0.000 6.856 610 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 610 D CA 0.000 54.044 54.000 0.073 0.000 0.868 610 D CB 0.000 40.853 40.800 0.088 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683