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 1h19_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 QNPCLTFVTP TLLAGDKSLS NVIAHEISHS DATA SEQUENCE WTGNLVTNKT WDHFWLNEGH TVYLERHICG RLFGEKFRHF NALGGWGELQ DATA SEQUENCE NSVKTFGETH PFTKLVVDLT DIDPDVAYSS 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 E N 2.015 122.228 120.200 0.022 0.000 2.145 2 E HA 0.631 4.979 4.350 -0.003 0.000 0.270 2 E C -1.259 175.360 176.600 0.032 0.000 0.906 2 E CA -0.640 55.774 56.400 0.023 0.000 0.761 2 E CB 1.143 30.855 29.700 0.021 0.000 1.116 2 E HN 0.559 nan 8.360 nan 0.000 0.408 3 I N 5.154 125.745 120.570 0.034 0.000 2.418 3 I HA 0.477 4.645 4.170 -0.003 0.000 0.287 3 I C -1.312 174.831 176.117 0.045 0.000 1.008 3 I CA -0.931 60.400 61.300 0.051 0.000 1.104 3 I CB 1.142 39.180 38.000 0.063 0.000 1.264 3 I HN 0.321 nan 8.210 nan 0.000 0.438 4 V N 5.270 125.214 119.914 0.051 0.000 2.732 4 V HA 0.372 4.490 4.120 -0.003 0.000 0.310 4 V C -0.191 175.935 176.094 0.054 0.000 1.053 4 V CA -0.765 61.561 62.300 0.043 0.000 0.957 4 V CB 1.677 33.522 31.823 0.038 0.000 1.018 4 V HN 0.643 nan 8.190 nan 0.000 0.452 5 D N 2.392 122.820 120.400 0.046 0.000 2.422 5 D HA 0.094 4.732 4.640 -0.003 0.000 0.227 5 D C 1.427 177.771 176.300 0.073 0.000 1.190 5 D CA 0.158 54.193 54.000 0.058 0.000 0.905 5 D CB 1.382 42.208 40.800 0.044 0.000 1.034 5 D HN 0.815 nan 8.370 nan 0.000 0.507 6 T N -0.147 114.458 114.554 0.085 0.000 3.051 6 T HA -0.116 4.232 4.350 -0.003 0.000 0.269 6 T C 1.819 176.581 174.700 0.103 0.000 1.127 6 T CA 0.342 62.493 62.100 0.084 0.000 1.107 6 T CB -0.364 68.555 68.868 0.085 0.000 0.898 6 T HN 0.436 nan 8.240 nan 0.000 0.517 7 C N 1.386 120.771 119.300 0.142 0.000 2.618 7 C HA 0.461 4.919 4.460 -0.003 0.000 0.264 7 C C 1.437 176.495 174.990 0.112 0.000 1.334 7 C CA -0.622 58.499 59.018 0.170 0.000 1.731 7 C CB -1.152 26.742 27.740 0.257 0.000 1.852 7 C HN 0.612 nan 8.230 nan 0.000 0.566 8 S N -0.165 115.587 115.700 0.087 0.000 2.501 8 S HA 0.641 5.109 4.470 -0.003 0.000 0.301 8 S C 0.218 174.831 174.600 0.022 0.000 1.096 8 S CA -0.547 57.685 58.200 0.053 0.000 1.063 8 S CB 0.688 63.925 63.200 0.063 0.000 1.042 8 S HN 0.414 nan 8.310 nan 0.000 0.494 9 L N 2.815 124.039 121.223 0.002 0.000 2.693 9 L HA 0.414 4.752 4.340 -0.003 0.000 0.235 9 L C 1.158 178.028 176.870 0.000 0.000 1.127 9 L CA -0.255 54.581 54.840 -0.007 0.000 0.914 9 L CB -0.362 41.682 42.059 -0.024 0.000 1.193 9 L HN 0.665 nan 8.230 nan 0.000 0.502 10 A N 0.056 122.879 122.820 0.005 0.000 2.296 10 A HA 0.458 4.776 4.320 -0.003 0.000 0.264 10 A C 0.565 178.154 177.584 0.008 0.000 1.097 10 A CA -0.204 51.835 52.037 0.004 0.000 0.811 10 A CB 0.321 19.322 19.000 0.002 0.000 1.072 10 A HN 0.169 nan 8.150 nan 0.000 0.495 11 S N 2.275 117.980 115.700 0.007 0.000 2.560 11 S HA 0.306 4.774 4.470 -0.003 0.000 0.284 11 S C -2.043 172.564 174.600 0.011 0.000 1.327 11 S CA -0.471 57.734 58.200 0.009 0.000 1.055 11 S CB 0.006 63.212 63.200 0.009 0.000 0.868 11 S HN 0.649 nan 8.310 nan 0.000 0.506 12 P HA 0.214 nan 4.420 nan 0.000 0.276 12 P C 0.285 177.591 177.300 0.010 0.000 1.252 12 P CA -0.426 62.682 63.100 0.012 0.000 0.802 12 P CB 0.657 32.365 31.700 0.014 0.000 1.035 13 A N 1.526 124.351 122.820 0.008 0.000 2.076 13 A HA -0.165 4.153 4.320 -0.003 0.000 0.220 13 A C 2.112 179.700 177.584 0.006 0.000 1.160 13 A CA 2.109 54.150 52.037 0.006 0.000 0.653 13 A CB -1.628 17.373 19.000 0.003 0.000 0.801 13 A HN 0.668 nan 8.150 nan 0.000 0.455 14 S N -1.154 114.550 115.700 0.007 0.000 2.489 14 S HA 0.008 4.476 4.470 -0.003 0.000 0.228 14 S C 1.502 176.106 174.600 0.008 0.000 0.995 14 S CA 1.113 59.318 58.200 0.008 0.000 0.934 14 S CB -0.214 62.992 63.200 0.009 0.000 0.771 14 S HN 0.235 nan 8.310 nan 0.000 0.522 15 V N 1.023 120.942 119.914 0.008 0.000 2.581 15 V HA 0.233 4.351 4.120 -0.003 0.000 0.240 15 V C 1.181 177.280 176.094 0.008 0.000 1.054 15 V CA 0.746 63.051 62.300 0.008 0.000 1.076 15 V CB -0.036 31.792 31.823 0.009 0.000 0.748 15 V HN 0.915 nan 8.190 nan 0.000 0.474 16 C N -0.509 118.796 119.300 0.008 0.000 3.285 16 C HA 0.786 5.244 4.460 -0.003 0.000 0.325 16 C C -0.942 174.053 174.990 0.008 0.000 1.304 16 C CA -1.295 57.728 59.018 0.008 0.000 1.319 16 C CB 1.600 29.345 27.740 0.009 0.000 1.640 16 C HN 0.405 nan 8.230 nan 0.000 0.477 17 R N 0.890 121.396 120.500 0.010 0.000 2.575 17 R HA 0.647 4.985 4.340 -0.003 0.000 0.293 17 R C -0.831 175.478 176.300 0.015 0.000 0.983 17 R CA -0.306 55.800 56.100 0.011 0.000 0.887 17 R CB 2.349 32.655 30.300 0.010 0.000 1.184 17 R HN 0.853 nan 8.270 nan 0.000 0.445 18 T N 3.642 118.205 114.554 0.015 0.000 2.814 18 T HA 0.112 4.460 4.350 -0.003 0.000 0.297 18 T C 0.971 175.692 174.700 0.035 0.000 0.956 18 T CA -0.318 61.795 62.100 0.021 0.000 1.123 18 T CB 0.796 69.668 68.868 0.007 0.000 0.902 18 T HN 0.290 nan 8.240 nan 0.000 0.528 19 K N 1.721 122.155 120.400 0.057 0.000 2.335 19 K HA 0.141 4.459 4.320 -0.003 0.000 0.195 19 K C 0.510 177.200 176.600 0.151 0.000 1.058 19 K CA 0.555 56.888 56.287 0.077 0.000 0.988 19 K CB 0.250 32.788 32.500 0.064 0.000 0.880 19 K HN 0.740 nan 8.250 nan 0.000 0.513 20 H N -1.065 118.028 119.070 0.038 0.000 3.064 20 H HA 0.473 5.027 4.556 -0.003 0.000 0.352 20 H C -2.074 173.305 175.328 0.084 0.000 1.260 20 H CA -1.013 55.076 56.048 0.068 0.000 1.160 20 H CB 1.408 31.203 29.762 0.056 0.000 1.879 20 H HN -0.079 nan 8.280 nan 0.000 0.544 21 L N 3.964 124.907 121.223 -0.465 0.000 2.381 21 L HA 0.400 4.738 4.340 -0.003 0.000 0.274 21 L C -1.630 175.138 176.870 -0.170 0.000 0.988 21 L CA -0.331 54.389 54.840 -0.200 0.000 0.824 21 L CB 1.422 43.383 42.059 -0.163 0.000 1.263 21 L HN 0.834 nan 8.230 nan 0.000 0.410 22 H N 6.195 125.265 119.070 -0.000 0.000 2.595 22 H HA 0.382 4.936 4.556 -0.003 0.000 0.313 22 H C -1.674 173.709 175.328 0.092 0.000 1.023 22 H CA -0.785 55.332 56.048 0.115 0.000 1.218 22 H CB 1.420 31.308 29.762 0.209 0.000 1.403 22 H HN 0.673 nan 8.280 nan 0.000 0.477 23 L N 6.311 127.441 121.223 -0.155 0.000 2.295 23 L HA 0.460 4.798 4.340 -0.003 0.000 0.285 23 L C -0.558 176.175 176.870 -0.228 0.000 1.035 23 L CA -0.710 54.046 54.840 -0.141 0.000 0.806 23 L CB 0.789 42.818 42.059 -0.050 0.000 1.214 23 L HN 0.703 nan 8.230 nan 0.000 0.426 24 R N 4.552 124.950 120.500 -0.170 0.000 2.468 24 R HA 0.454 4.792 4.340 -0.003 0.000 0.302 24 R C -1.101 175.163 176.300 -0.059 0.000 1.041 24 R CA -0.479 55.549 56.100 -0.119 0.000 0.899 24 R CB 1.373 31.590 30.300 -0.140 0.000 1.167 24 R HN 0.774 nan 8.270 nan 0.000 0.483 25 C N -0.770 118.515 119.300 -0.024 0.000 3.236 25 C HA 0.819 5.277 4.460 -0.003 0.000 0.312 25 C C -0.261 174.717 174.990 -0.020 0.000 1.374 25 C CA -1.029 57.956 59.018 -0.055 0.000 1.455 25 C CB 1.934 29.652 27.740 -0.035 0.000 1.834 25 C HN 0.646 nan 8.230 nan 0.000 0.460 26 S N 0.121 115.796 115.700 -0.043 0.000 2.521 26 S HA 0.720 5.188 4.470 -0.003 0.000 0.295 26 S C -1.003 173.593 174.600 -0.008 0.000 1.098 26 S CA -0.352 57.845 58.200 -0.006 0.000 0.999 26 S CB 1.277 64.469 63.200 -0.014 0.000 1.034 26 S HN 1.035 nan 8.310 nan 0.000 0.483 27 V N 4.644 124.567 119.914 0.015 0.000 2.368 27 V HA 0.346 4.464 4.120 -0.003 0.000 0.266 27 V C -0.076 176.009 176.094 -0.016 0.000 1.045 27 V CA -0.616 61.674 62.300 -0.017 0.000 0.899 27 V CB 1.085 32.837 31.823 -0.118 0.000 1.006 27 V HN 0.848 nan 8.190 nan 0.000 0.470 28 D N 3.981 124.359 120.400 -0.036 0.000 2.467 28 D HA 0.287 4.925 4.640 -0.003 0.000 0.220 28 D C 0.611 176.808 176.300 -0.171 0.000 1.103 28 D CA -0.410 53.555 54.000 -0.059 0.000 0.886 28 D CB 0.788 41.535 40.800 -0.089 0.000 1.025 28 D HN 0.361 nan 8.370 nan 0.000 0.514 29 F N 1.124 121.109 119.950 0.058 0.000 2.293 29 F HA -0.120 4.405 4.527 -0.003 0.000 0.300 29 F C 2.467 178.200 175.800 -0.112 0.000 1.086 29 F CA 0.856 58.878 58.000 0.036 0.000 1.375 29 F CB -0.140 38.968 39.000 0.179 0.000 1.045 29 F HN 0.297 nan 8.300 nan 0.000 0.516 30 T N -0.569 114.031 114.554 0.076 0.000 2.737 30 T HA -0.152 4.196 4.350 -0.003 0.000 0.265 30 T C 1.962 176.596 174.700 -0.111 0.000 1.038 30 T CA 1.321 63.421 62.100 0.000 0.000 1.144 30 T CB -0.149 68.723 68.868 0.007 0.000 0.866 30 T HN 0.177 nan 8.240 nan 0.000 0.434 31 R N 0.028 120.418 120.500 -0.182 0.000 2.300 31 R HA 0.241 4.578 4.340 -0.003 0.000 0.199 31 R C 0.035 176.059 176.300 -0.460 0.000 0.920 31 R CA -0.113 55.839 56.100 -0.246 0.000 1.046 31 R CB 0.345 30.536 30.300 -0.181 0.000 0.984 31 R HN 0.135 nan 8.270 nan 0.000 0.493 32 R N 0.950 120.980 120.500 -0.783 0.000 3.336 32 R HA -0.126 4.212 4.340 -0.003 0.000 0.260 32 R C -0.727 174.817 176.300 -1.260 0.000 1.032 32 R CA 1.319 56.365 56.100 -1.757 0.000 0.693 32 R CB -2.785 26.693 30.300 -1.370 0.000 1.134 32 R HN 0.414 nan 8.270 nan 0.000 0.433 33 T N -2.650 111.490 114.554 -0.689 0.000 2.906 33 T HA 0.696 5.044 4.350 -0.003 0.000 0.295 33 T C -0.068 174.660 174.700 0.047 0.000 1.061 33 T CA -1.089 60.907 62.100 -0.172 0.000 1.000 33 T CB 2.850 71.627 68.868 -0.151 0.000 1.103 33 T HN 0.261 nan 8.240 nan 0.000 0.486 34 L N 1.822 123.116 121.223 0.120 0.000 2.296 34 L HA 0.727 5.065 4.340 -0.003 0.000 0.286 34 L C -0.954 175.853 176.870 -0.105 0.000 1.023 34 L CA -0.228 54.652 54.840 0.066 0.000 0.812 34 L CB 1.514 43.650 42.059 0.127 0.000 1.223 34 L HN 0.925 nan 8.230 nan 0.000 0.421 35 T N 3.940 118.382 114.554 -0.187 0.000 2.848 35 T HA 0.859 5.207 4.350 -0.003 0.000 0.285 35 T C -0.061 174.391 174.700 -0.413 0.000 0.995 35 T CA -0.197 61.695 62.100 -0.346 0.000 0.970 35 T CB 1.735 70.476 68.868 -0.211 0.000 0.976 35 T HN 0.967 nan 8.240 nan 0.000 0.441 36 G N 1.589 109.967 108.800 -0.702 0.000 2.356 36 G HA2 0.564 4.522 3.960 -0.003 0.000 0.281 36 G HA3 0.564 4.522 3.960 -0.003 0.000 0.281 36 G C -1.091 173.539 174.900 -0.451 0.000 1.246 36 G CA -0.275 44.549 45.100 -0.460 0.000 0.889 36 G HN 0.899 nan 8.290 nan 0.000 0.486 37 T N -2.171 112.323 114.554 -0.100 0.000 2.876 37 T HA 0.794 5.142 4.350 -0.003 0.000 0.289 37 T C -0.373 174.479 174.700 0.253 0.000 1.014 37 T CA 0.134 62.299 62.100 0.110 0.000 0.986 37 T CB 1.936 70.824 68.868 0.034 0.000 1.021 37 T HN 1.951 nan 8.240 nan 0.000 0.458 38 A N 1.927 124.924 122.820 0.294 0.000 2.293 38 A HA 0.796 5.114 4.320 -0.003 0.000 0.312 38 A C 0.228 177.841 177.584 0.050 0.000 1.309 38 A CA -0.899 51.200 52.037 0.104 0.000 0.839 38 A CB 0.115 19.057 19.000 -0.098 0.000 1.155 38 A HN 1.395 nan 8.150 nan 0.000 0.501 39 A N 3.757 126.615 122.820 0.063 0.000 2.294 39 A HA 0.629 4.947 4.320 -0.003 0.000 0.316 39 A C -0.340 177.300 177.584 0.094 0.000 1.359 39 A CA -0.268 51.826 52.037 0.095 0.000 0.956 39 A CB -0.202 18.898 19.000 0.166 0.000 1.155 39 A HN 0.800 nan 8.150 nan 0.000 0.544 40 L N 2.508 123.763 121.223 0.053 0.000 2.275 40 L HA 0.383 4.721 4.340 -0.003 0.000 0.288 40 L C 0.183 177.095 176.870 0.070 0.000 1.046 40 L CA -0.354 54.514 54.840 0.045 0.000 0.805 40 L CB 1.639 43.699 42.059 0.001 0.000 1.193 40 L HN 0.549 nan 8.230 nan 0.000 0.426 41 T N 3.080 117.696 114.554 0.103 0.000 2.728 41 T HA 0.439 4.787 4.350 -0.003 0.000 0.296 41 T C 0.000 174.737 174.700 0.061 0.000 0.940 41 T CA -0.313 61.840 62.100 0.090 0.000 1.013 41 T CB 1.133 70.073 68.868 0.119 0.000 0.912 41 T HN 0.209 nan 8.240 nan 0.000 0.484 42 V N 4.055 123.992 119.914 0.040 0.000 2.628 42 V HA 0.492 4.610 4.120 -0.003 0.000 0.306 42 V C -0.103 176.004 176.094 0.021 0.000 1.045 42 V CA -0.975 61.342 62.300 0.027 0.000 0.905 42 V CB 1.952 33.787 31.823 0.019 0.000 0.997 42 V HN 0.796 nan 8.190 nan 0.000 0.436 43 Q N 2.179 121.989 119.800 0.017 0.000 2.322 43 Q HA 0.500 4.838 4.340 -0.003 0.000 0.265 43 Q C -0.328 175.677 176.000 0.009 0.000 0.985 43 Q CA -0.261 55.549 55.803 0.011 0.000 0.849 43 Q CB 1.800 30.543 28.738 0.009 0.000 1.274 43 Q HN 0.812 nan 8.270 nan 0.000 0.449 44 S N 2.531 118.236 115.700 0.008 0.000 2.564 44 S HA 0.084 4.552 4.470 -0.003 0.000 0.278 44 S C 0.306 174.909 174.600 0.006 0.000 1.333 44 S CA -0.089 58.115 58.200 0.007 0.000 1.048 44 S CB 0.752 63.957 63.200 0.007 0.000 0.900 44 S HN 0.750 nan 8.310 nan 0.000 0.505 45 Q N 2.077 121.881 119.800 0.006 0.000 2.217 45 Q HA 0.348 4.686 4.340 -0.003 0.000 0.217 45 Q C -0.344 175.659 176.000 0.005 0.000 0.844 45 Q CA 0.332 56.138 55.803 0.005 0.000 0.957 45 Q CB 0.626 29.367 28.738 0.005 0.000 1.127 45 Q HN 0.731 nan 8.270 nan 0.000 0.503 46 E N 0.244 120.447 120.200 0.006 0.000 2.392 46 E HA 0.296 4.644 4.350 -0.003 0.000 0.269 46 E C -1.313 175.290 176.600 0.005 0.000 0.924 46 E CA -0.708 55.696 56.400 0.006 0.000 0.784 46 E CB 1.634 31.338 29.700 0.007 0.000 1.292 46 E HN -0.093 nan 8.360 nan 0.000 0.447 47 D N 0.230 120.632 120.400 0.005 0.000 2.313 47 D HA 0.063 4.700 4.640 -0.003 0.000 0.247 47 D C -0.020 176.283 176.300 0.005 0.000 1.094 47 D CA 0.008 54.011 54.000 0.004 0.000 0.925 47 D CB 0.487 41.289 40.800 0.004 0.000 1.188 47 D HN 0.446 nan 8.370 nan 0.000 0.430 48 N N 1.257 119.960 118.700 0.005 0.000 2.707 48 N HA -0.219 4.519 4.740 -0.003 0.000 0.253 48 N C -1.331 174.183 175.510 0.007 0.000 0.998 48 N CA 0.185 53.238 53.050 0.006 0.000 0.751 48 N CB -1.046 37.445 38.487 0.005 0.000 0.920 48 N HN 0.394 nan 8.380 nan 0.000 0.539 49 L N 0.545 121.772 121.223 0.008 0.000 2.361 49 L HA 0.318 4.656 4.340 -0.003 0.000 0.278 49 L C 1.159 178.036 176.870 0.011 0.000 1.113 49 L CA 0.412 55.258 54.840 0.009 0.000 0.849 49 L CB 0.642 42.707 42.059 0.010 0.000 1.155 49 L HN 0.262 nan 8.230 nan 0.000 0.452 50 R N 2.207 122.714 120.500 0.012 0.000 2.476 50 R HA 0.300 4.638 4.340 -0.003 0.000 0.276 50 R C -0.407 175.903 176.300 0.017 0.000 0.941 50 R CA 0.454 56.562 56.100 0.014 0.000 1.088 50 R CB 0.396 30.703 30.300 0.012 0.000 1.216 50 R HN 0.796 nan 8.270 nan 0.000 0.533 51 S N 0.181 115.892 115.700 0.018 0.000 2.587 51 S HA 0.633 5.101 4.470 -0.003 0.000 0.269 51 S C -1.206 173.406 174.600 0.019 0.000 1.154 51 S CA -1.100 57.112 58.200 0.022 0.000 0.824 51 S CB 1.498 64.712 63.200 0.022 0.000 1.118 51 S HN 0.161 nan 8.310 nan 0.000 0.462 52 L N -1.230 120.006 121.223 0.022 0.000 2.540 52 L HA 0.970 5.308 4.340 -0.003 0.000 0.256 52 L C -1.791 175.089 176.870 0.018 0.000 1.001 52 L CA -1.244 53.605 54.840 0.017 0.000 0.843 52 L CB 1.473 43.540 42.059 0.013 0.000 1.436 52 L HN 0.563 nan 8.230 nan 0.000 0.410 53 V N 2.320 122.241 119.914 0.013 0.000 2.555 53 V HA 0.593 4.711 4.120 -0.003 0.000 0.302 53 V C 0.034 176.128 176.094 0.001 0.000 1.038 53 V CA -0.390 61.917 62.300 0.011 0.000 0.887 53 V CB 1.868 33.698 31.823 0.011 0.000 0.991 53 V HN 0.593 nan 8.190 nan 0.000 0.434 54 L N 2.410 123.629 121.223 -0.006 0.000 2.323 54 L HA 0.633 4.971 4.340 -0.003 0.000 0.265 54 L C -0.549 176.306 176.870 -0.025 0.000 1.012 54 L CA -0.829 53.997 54.840 -0.023 0.000 0.820 54 L CB 2.168 44.200 42.059 -0.045 0.000 1.334 54 L HN 0.527 nan 8.230 nan 0.000 0.427 55 D N 0.992 121.372 120.400 -0.033 0.000 2.255 55 D HA 0.467 5.104 4.640 -0.003 0.000 0.249 55 D C -0.277 175.993 176.300 -0.051 0.000 1.078 55 D CA 0.267 54.247 54.000 -0.032 0.000 0.896 55 D CB 2.066 42.852 40.800 -0.024 0.000 1.194 55 D HN 0.635 nan 8.370 nan 0.000 0.429 56 T N -1.424 113.106 114.554 -0.040 0.000 2.868 56 T HA 0.576 4.924 4.350 -0.003 0.000 0.306 56 T C -0.844 173.843 174.700 -0.021 0.000 1.224 56 T CA -1.062 61.012 62.100 -0.044 0.000 1.012 56 T CB 2.529 71.377 68.868 -0.033 0.000 1.221 56 T HN 0.302 nan 8.240 nan 0.000 0.499 57 K N 1.128 121.523 120.400 -0.009 0.000 2.690 57 K HA 0.316 4.634 4.320 -0.003 0.000 0.264 57 K C -1.005 175.610 176.600 0.025 0.000 1.040 57 K CA -0.448 55.845 56.287 0.010 0.000 0.946 57 K CB 0.681 33.195 32.500 0.024 0.000 1.268 57 K HN 0.811 nan 8.250 nan 0.000 0.473 58 D N 2.550 122.966 120.400 0.026 0.000 2.837 58 D HA -0.209 4.429 4.640 -0.003 0.000 0.230 58 D C -0.365 175.962 176.300 0.046 0.000 1.152 58 D CA 1.031 55.051 54.000 0.033 0.000 0.736 58 D CB -0.622 40.198 40.800 0.033 0.000 1.084 58 D HN 0.446 nan 8.370 nan 0.000 0.429 59 L N 0.223 121.476 121.223 0.049 0.000 2.343 59 L HA 0.341 4.679 4.340 -0.003 0.000 0.275 59 L C 0.879 177.798 176.870 0.082 0.000 1.056 59 L CA -0.255 54.633 54.840 0.081 0.000 0.804 59 L CB 1.731 43.826 42.059 0.059 0.000 1.203 59 L HN -0.207 nan 8.230 nan 0.000 0.440 60 T N 3.834 118.449 114.554 0.102 0.000 2.756 60 T HA 0.456 4.804 4.350 -0.003 0.000 0.290 60 T C -0.062 174.698 174.700 0.100 0.000 0.985 60 T CA -0.382 61.767 62.100 0.081 0.000 0.955 60 T CB 0.687 69.584 68.868 0.048 0.000 0.930 60 T HN 0.149 nan 8.240 nan 0.000 0.451 61 I N 3.359 123.986 120.570 0.094 0.000 2.331 61 I HA 0.279 4.447 4.170 -0.003 0.000 0.292 61 I C 1.339 177.503 176.117 0.078 0.000 0.998 61 I CA -0.362 60.969 61.300 0.052 0.000 1.267 61 I CB 1.369 39.332 38.000 -0.061 0.000 1.386 61 I HN 0.793 nan 8.210 nan 0.000 0.476 62 E N 6.391 126.613 120.200 0.038 0.000 2.166 62 E HA 0.025 4.373 4.350 -0.003 0.000 0.192 62 E C -0.085 176.564 176.600 0.082 0.000 0.967 62 E CA 0.669 57.104 56.400 0.058 0.000 0.840 62 E CB 0.740 30.450 29.700 0.017 0.000 0.795 62 E HN 0.727 nan 8.360 nan 0.000 0.470 63 K N -1.698 118.696 120.400 -0.010 0.000 2.736 63 K HA 0.334 4.652 4.320 -0.003 0.000 0.290 63 K C -1.661 174.865 176.600 -0.124 0.000 1.033 63 K CA -0.853 55.435 56.287 0.003 0.000 0.852 63 K CB 1.441 33.979 32.500 0.064 0.000 1.494 63 K HN -0.129 nan 8.250 nan 0.000 0.378 64 V N 1.450 121.314 119.914 -0.082 0.000 2.483 64 V HA 0.462 4.580 4.120 -0.003 0.000 0.297 64 V C -0.982 175.121 176.094 0.015 0.000 1.027 64 V CA -0.774 61.480 62.300 -0.077 0.000 0.855 64 V CB 1.692 33.437 31.823 -0.130 0.000 0.995 64 V HN 0.566 nan 8.190 nan 0.000 0.424 65 V N 6.461 126.383 119.914 0.015 0.000 2.495 65 V HA 0.603 4.721 4.120 -0.003 0.000 0.298 65 V C -0.369 175.742 176.094 0.029 0.000 1.031 65 V CA -0.403 61.914 62.300 0.030 0.000 0.871 65 V CB 1.918 33.759 31.823 0.030 0.000 0.988 65 V HN 0.707 nan 8.190 nan 0.000 0.432 66 I N 4.143 124.732 120.570 0.032 0.000 2.569 66 I HA 0.482 4.650 4.170 -0.003 0.000 0.290 66 I C -0.052 176.081 176.117 0.027 0.000 1.088 66 I CA -0.742 60.576 61.300 0.030 0.000 1.047 66 I CB 2.171 40.188 38.000 0.029 0.000 1.237 66 I HN 0.630 nan 8.210 nan 0.000 0.421 67 N N 4.373 123.088 118.700 0.025 0.000 2.725 67 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 67 N C 0.927 176.450 175.510 0.021 0.000 1.103 67 N CA 1.380 54.443 53.050 0.021 0.000 0.707 67 N CB -1.046 37.452 38.487 0.019 0.000 1.043 67 N HN 1.212 nan 8.380 nan 0.000 0.553 68 G N -1.809 107.005 108.800 0.024 0.000 2.184 68 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.264 68 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.264 68 G C -0.137 174.778 174.900 0.025 0.000 0.975 68 G CA 0.933 46.047 45.100 0.023 0.000 0.642 68 G HN 0.511 nan 8.290 nan 0.000 0.536 69 Q N 0.188 120.004 119.800 0.027 0.000 2.399 69 Q HA 0.559 4.897 4.340 -0.003 0.000 0.276 69 Q C -0.218 175.805 176.000 0.038 0.000 1.098 69 Q CA -0.734 55.087 55.803 0.030 0.000 0.827 69 Q CB 1.486 30.240 28.738 0.026 0.000 1.386 69 Q HN 0.565 nan 8.270 nan 0.000 0.443 70 E N 0.735 120.962 120.200 0.044 0.000 2.366 70 E HA 0.339 4.686 4.350 -0.003 0.000 0.266 70 E C -0.164 176.479 176.600 0.071 0.000 1.051 70 E CA -0.360 56.078 56.400 0.063 0.000 0.884 70 E CB 1.153 30.896 29.700 0.071 0.000 1.006 70 E HN 0.403 nan 8.360 nan 0.000 0.417 71 V N -0.527 119.447 119.914 0.101 0.000 3.074 71 V HA 0.534 4.652 4.120 -0.003 0.000 0.314 71 V C -0.612 175.575 176.094 0.155 0.000 1.117 71 V CA -1.331 61.029 62.300 0.100 0.000 1.014 71 V CB 1.794 33.669 31.823 0.085 0.000 1.057 71 V HN 0.369 nan 8.190 nan 0.000 0.438 72 K N 2.013 122.474 120.400 0.100 0.000 2.326 72 K HA 0.595 4.913 4.320 -0.003 0.000 0.275 72 K C -0.713 175.975 176.600 0.148 0.000 1.018 72 K CA 0.274 56.598 56.287 0.062 0.000 0.962 72 K CB 0.452 32.955 32.500 0.006 0.000 0.953 72 K HN 0.907 nan 8.250 nan 0.000 0.475 73 Y N -1.368 118.937 120.300 0.008 0.000 2.670 73 Y HA 0.793 5.341 4.550 -0.004 0.000 0.334 73 Y C -1.443 174.460 175.900 0.006 0.000 1.185 73 Y CA -1.641 56.464 58.100 0.007 0.000 1.053 73 Y CB 1.270 39.736 38.460 0.011 0.000 1.298 73 Y HN 0.474 nan 8.280 nan 0.000 0.459 74 A N 2.088 124.965 122.820 0.094 0.000 2.517 74 A HA 0.664 4.982 4.320 -0.003 0.000 0.297 74 A C -2.149 175.495 177.584 0.100 0.000 1.050 74 A CA -0.802 51.229 52.037 -0.011 0.000 0.694 74 A CB 1.270 20.246 19.000 -0.040 0.000 1.277 74 A HN 0.819 nan 8.150 nan 0.000 0.400 75 L N 2.799 124.073 121.223 0.085 0.000 2.264 75 L HA 0.550 4.888 4.340 -0.003 0.000 0.289 75 L C 1.183 178.073 176.870 0.035 0.000 1.044 75 L CA -0.473 54.416 54.840 0.083 0.000 0.807 75 L CB 1.474 43.591 42.059 0.098 0.000 1.192 75 L HN 0.947 nan 8.230 nan 0.000 0.425 76 G N 2.419 111.234 108.800 0.025 0.000 2.588 76 G HA2 0.234 4.192 3.960 -0.003 0.000 0.278 76 G HA3 0.234 4.192 3.960 -0.003 0.000 0.278 76 G C -0.302 174.600 174.900 0.003 0.000 1.307 76 G CA -0.545 44.560 45.100 0.008 0.000 1.016 76 G HN 0.726 nan 8.290 nan 0.000 0.503 77 E N -0.522 119.675 120.200 -0.004 0.000 2.366 77 E HA 0.236 4.584 4.350 -0.003 0.000 0.266 77 E C 0.195 176.786 176.600 -0.016 0.000 1.051 77 E CA -0.654 55.742 56.400 -0.007 0.000 0.884 77 E CB 1.164 30.859 29.700 -0.009 0.000 1.006 77 E HN 0.449 nan 8.360 nan 0.000 0.417 78 R N 1.701 122.192 120.500 -0.015 0.000 2.570 78 R HA -0.070 4.268 4.340 -0.003 0.000 0.277 78 R C -0.297 175.975 176.300 -0.046 0.000 1.039 78 R CA 0.461 56.545 56.100 -0.027 0.000 1.065 78 R CB 0.488 30.778 30.300 -0.017 0.000 0.964 78 R HN 0.611 nan 8.270 nan 0.000 0.428 79 Q N 3.708 123.459 119.800 -0.082 0.000 2.788 79 Q HA 0.124 4.462 4.340 -0.003 0.000 0.285 79 Q C 0.159 176.038 176.000 -0.201 0.000 1.063 79 Q CA 0.050 55.779 55.803 -0.125 0.000 0.958 79 Q CB 1.184 29.836 28.738 -0.142 0.000 1.211 79 Q HN 1.078 nan 8.270 nan 0.000 0.478 80 S N 0.308 115.941 115.700 -0.112 0.000 4.046 80 S HA -0.417 4.051 4.470 -0.003 0.000 0.572 80 S C 1.105 175.652 174.600 -0.088 0.000 2.022 80 S CA 1.970 60.131 58.200 -0.064 0.000 4.201 80 S CB -1.323 61.879 63.200 0.003 0.000 0.438 80 S HN 0.772 nan 8.310 nan 0.000 0.618 81 Y N 1.245 121.550 120.300 0.008 0.000 2.403 81 Y HA 0.225 4.770 4.550 -0.007 0.000 0.291 81 Y C 2.210 178.097 175.900 -0.021 0.000 1.143 81 Y CA 1.079 59.179 58.100 -0.001 0.000 1.257 81 Y CB -0.660 37.794 38.460 -0.009 0.000 0.984 81 Y HN 0.525 nan 8.280 nan 0.000 0.550 82 K N 0.946 120.978 120.400 -0.614 0.000 2.365 82 K HA 0.218 4.536 4.320 -0.003 0.000 0.199 82 K C 1.299 177.809 176.600 -0.150 0.000 1.045 82 K CA 0.562 56.641 56.287 -0.347 0.000 0.962 82 K CB -0.277 31.974 32.500 -0.415 0.000 0.759 82 K HN 0.641 nan 8.250 nan 0.000 0.469 83 G N 0.580 109.309 108.800 -0.120 0.000 2.527 83 G HA2 -0.217 3.740 3.960 -0.003 0.000 0.227 83 G HA3 -0.217 3.740 3.960 -0.003 0.000 0.227 83 G C -0.800 174.068 174.900 -0.054 0.000 1.291 83 G CA -0.476 44.590 45.100 -0.056 0.000 0.904 83 G HN 0.155 nan 8.290 nan 0.000 0.577 84 S N 2.922 118.604 115.700 -0.029 0.000 2.519 84 S HA 0.717 5.185 4.470 -0.003 0.000 0.309 84 S C -2.575 172.018 174.600 -0.011 0.000 1.100 84 S CA -0.669 57.520 58.200 -0.018 0.000 1.059 84 S CB 2.696 65.897 63.200 0.001 0.000 1.008 84 S HN 0.749 nan 8.310 nan 0.000 0.478 85 P HA 0.172 nan 4.420 nan 0.000 0.276 85 P C -1.054 176.257 177.300 0.019 0.000 1.230 85 P CA -0.363 62.736 63.100 -0.001 0.000 0.776 85 P CB 0.587 32.285 31.700 -0.004 0.000 0.888 86 M N 2.964 122.577 119.600 0.022 0.000 2.036 86 M HA 0.248 4.726 4.480 -0.003 0.000 0.337 86 M C -0.161 176.172 176.300 0.056 0.000 1.012 86 M CA -0.631 54.700 55.300 0.053 0.000 0.962 86 M CB 0.704 33.321 32.600 0.029 0.000 1.423 86 M HN 0.279 nan 8.290 nan 0.000 0.405 87 E N 5.077 125.321 120.200 0.074 0.000 2.229 87 E HA 0.428 4.776 4.350 -0.003 0.000 0.283 87 E C -1.479 175.181 176.600 0.101 0.000 1.030 87 E CA -0.332 56.106 56.400 0.064 0.000 0.836 87 E CB 0.958 30.684 29.700 0.044 0.000 1.068 87 E HN 0.733 nan 8.360 nan 0.000 0.401 88 I N 3.418 124.035 120.570 0.080 0.000 2.433 88 I HA 0.210 4.378 4.170 -0.003 0.000 0.292 88 I C -0.436 175.722 176.117 0.069 0.000 1.001 88 I CA -0.832 60.528 61.300 0.099 0.000 1.119 88 I CB 2.102 40.140 38.000 0.064 0.000 1.289 88 I HN 0.418 nan 8.210 nan 0.000 0.438 89 S N 6.907 122.652 115.700 0.075 0.000 2.430 89 S HA 0.463 4.931 4.470 -0.003 0.000 0.289 89 S C -0.036 174.591 174.600 0.045 0.000 1.143 89 S CA -0.641 57.588 58.200 0.049 0.000 1.067 89 S CB 0.391 63.615 63.200 0.040 0.000 0.964 89 S HN 0.332 nan 8.310 nan 0.000 0.485 90 L N 5.627 126.871 121.223 0.034 0.000 2.426 90 L HA 0.192 4.530 4.340 -0.003 0.000 0.271 90 L C -0.745 176.141 176.870 0.026 0.000 1.169 90 L CA -1.431 53.427 54.840 0.030 0.000 0.836 90 L CB 0.292 42.365 42.059 0.023 0.000 1.112 90 L HN 0.447 nan 8.230 nan 0.000 0.465 91 P HA -0.021 nan 4.420 nan 0.000 0.219 91 P C 0.173 177.483 177.300 0.017 0.000 1.150 91 P CA 1.266 64.380 63.100 0.023 0.000 0.814 91 P CB 0.542 32.256 31.700 0.024 0.000 0.787 92 I N -0.685 119.895 120.570 0.016 0.000 2.534 92 I HA 0.403 4.571 4.170 -0.003 0.000 0.288 92 I C -0.094 176.030 176.117 0.012 0.000 1.077 92 I CA -1.569 59.739 61.300 0.013 0.000 1.051 92 I CB 2.163 40.170 38.000 0.011 0.000 1.234 92 I HN -0.194 nan 8.210 nan 0.000 0.425 93 A N 7.294 130.120 122.820 0.010 0.000 2.565 93 A HA 0.396 4.714 4.320 -0.003 0.000 0.237 93 A C -0.229 177.361 177.584 0.009 0.000 1.053 93 A CA 0.338 52.381 52.037 0.010 0.000 0.755 93 A CB 0.022 19.027 19.000 0.008 0.000 0.980 93 A HN 0.668 nan 8.150 nan 0.000 0.506 94 L N 2.299 123.528 121.223 0.009 0.000 2.334 94 L HA 0.414 4.752 4.340 -0.003 0.000 0.275 94 L C 0.699 177.573 176.870 0.006 0.000 1.036 94 L CA -0.484 54.360 54.840 0.008 0.000 0.807 94 L CB 1.644 43.708 42.059 0.009 0.000 1.231 94 L HN 0.682 nan 8.230 nan 0.000 0.438 95 S N 0.559 116.262 115.700 0.005 0.000 2.652 95 S HA 0.227 4.695 4.470 -0.003 0.000 0.270 95 S C -0.147 174.455 174.600 0.003 0.000 1.243 95 S CA -0.664 57.538 58.200 0.003 0.000 0.999 95 S CB 1.271 64.472 63.200 0.002 0.000 0.973 95 S HN 0.443 nan 8.310 nan 0.000 0.544 96 K N 1.160 121.561 120.400 0.002 0.000 2.448 96 K HA 0.015 4.333 4.320 -0.003 0.000 0.278 96 K C 0.022 176.623 176.600 0.000 0.000 1.009 96 K CA 0.239 56.527 56.287 0.002 0.000 0.995 96 K CB 0.029 32.530 32.500 0.002 0.000 0.917 96 K HN 0.589 nan 8.250 nan 0.000 0.481 97 N N 1.087 119.787 118.700 0.001 0.000 2.965 97 N HA -0.228 4.510 4.740 -0.003 0.000 0.232 97 N C -0.676 174.833 175.510 -0.001 0.000 0.913 97 N CA 0.942 53.991 53.050 -0.001 0.000 0.981 97 N CB -0.914 37.570 38.487 -0.004 0.000 1.077 97 N HN 0.772 nan 8.380 nan 0.000 0.589 98 Q N 0.998 120.799 119.800 0.001 0.000 2.352 98 Q HA 0.217 4.555 4.340 -0.003 0.000 0.260 98 Q C -0.568 175.434 176.000 0.004 0.000 0.976 98 Q CA 0.469 56.273 55.803 0.002 0.000 0.881 98 Q CB 0.593 29.332 28.738 0.003 0.000 1.235 98 Q HN 0.166 nan 8.270 nan 0.000 0.419 99 E N 3.459 123.661 120.200 0.004 0.000 2.199 99 E HA 0.509 4.857 4.350 -0.003 0.000 0.269 99 E C -0.805 175.801 176.600 0.010 0.000 0.899 99 E CA -0.543 55.861 56.400 0.008 0.000 0.772 99 E CB 1.517 31.220 29.700 0.005 0.000 1.155 99 E HN 0.570 nan 8.360 nan 0.000 0.408 100 I N -1.072 119.508 120.570 0.016 0.000 3.074 100 I HA 0.656 4.824 4.170 -0.003 0.000 0.310 100 I C -1.208 174.925 176.117 0.028 0.000 1.153 100 I CA -1.226 60.086 61.300 0.019 0.000 0.993 100 I CB 1.938 39.949 38.000 0.018 0.000 1.237 100 I HN 0.303 nan 8.210 nan 0.000 0.443 101 V N 5.048 124.981 119.914 0.032 0.000 2.417 101 V HA 0.606 4.724 4.120 -0.003 0.000 0.291 101 V C -0.649 175.469 176.094 0.040 0.000 1.024 101 V CA -0.432 61.896 62.300 0.045 0.000 0.861 101 V CB 1.489 33.346 31.823 0.056 0.000 0.985 101 V HN 0.648 nan 8.190 nan 0.000 0.436 102 I N 6.064 126.656 120.570 0.038 0.000 2.355 102 I HA 0.485 4.653 4.170 -0.003 0.000 0.288 102 I C -0.059 176.075 176.117 0.028 0.000 0.999 102 I CA -0.336 60.979 61.300 0.026 0.000 1.163 102 I CB 1.683 39.691 38.000 0.012 0.000 1.316 102 I HN 0.669 nan 8.210 nan 0.000 0.454 103 E N 7.779 127.998 120.200 0.031 0.000 2.109 103 E HA 0.465 4.813 4.350 -0.003 0.000 0.278 103 E C -1.075 175.538 176.600 0.021 0.000 0.954 103 E CA -0.564 55.860 56.400 0.039 0.000 0.779 103 E CB 1.055 30.785 29.700 0.051 0.000 1.093 103 E HN 0.520 nan 8.360 nan 0.000 0.401 104 I N 3.247 123.835 120.570 0.031 0.000 2.339 104 I HA 0.180 4.348 4.170 -0.003 0.000 0.290 104 I C -0.119 176.088 176.117 0.150 0.000 0.994 104 I CA -0.650 60.664 61.300 0.024 0.000 1.191 104 I CB 1.893 39.872 38.000 -0.035 0.000 1.343 104 I HN 0.342 nan 8.210 nan 0.000 0.458 105 S N 6.908 122.654 115.700 0.076 0.000 2.452 105 S HA 0.611 5.079 4.470 -0.003 0.000 0.284 105 S C -0.505 174.152 174.600 0.096 0.000 1.171 105 S CA -0.471 57.759 58.200 0.050 0.000 1.064 105 S CB 0.199 63.392 63.200 -0.012 0.000 0.967 105 S HN 0.465 nan 8.310 nan 0.000 0.484 106 F N 0.502 120.415 119.950 -0.061 0.000 2.692 106 F HA 0.828 5.353 4.527 -0.003 0.000 0.320 106 F C -0.747 175.031 175.800 -0.036 0.000 1.123 106 F CA -1.306 56.661 58.000 -0.054 0.000 0.961 106 F CB 1.281 40.244 39.000 -0.062 0.000 1.383 106 F HN 0.440 nan 8.300 nan 0.000 0.483 107 E N 0.660 120.853 120.200 -0.011 0.000 2.308 107 E HA 0.442 4.790 4.350 -0.003 0.000 0.275 107 E C -1.366 175.312 176.600 0.130 0.000 0.890 107 E CA -0.842 55.514 56.400 -0.074 0.000 0.754 107 E CB 2.330 31.985 29.700 -0.076 0.000 1.207 107 E HN 0.946 nan 8.360 nan 0.000 0.426 108 T N 0.490 115.123 114.554 0.131 0.000 2.874 108 T HA 0.369 4.717 4.350 -0.003 0.000 0.281 108 T C 0.410 175.154 174.700 0.073 0.000 0.994 108 T CA -0.721 61.471 62.100 0.153 0.000 1.015 108 T CB 1.562 70.543 68.868 0.189 0.000 1.028 108 T HN 0.276 nan 8.240 nan 0.000 0.523 109 S N 0.739 116.479 115.700 0.066 0.000 2.616 109 S HA 0.402 4.870 4.470 -0.003 0.000 0.277 109 S C -1.805 172.803 174.600 0.013 0.000 1.234 109 S CA -1.700 56.511 58.200 0.019 0.000 1.028 109 S CB 0.666 63.878 63.200 0.020 0.000 0.988 109 S HN 0.549 nan 8.310 nan 0.000 0.522 110 P HA -0.024 nan 4.420 nan 0.000 0.222 110 P C 0.683 177.977 177.300 -0.010 0.000 1.147 110 P CA 0.923 63.940 63.100 -0.138 0.000 0.790 110 P CB 0.036 31.605 31.700 -0.218 0.000 0.780 111 K N -0.479 119.920 120.400 -0.003 0.000 2.458 111 K HA 0.094 4.412 4.320 -0.003 0.000 0.194 111 K C 0.505 177.113 176.600 0.014 0.000 1.024 111 K CA -0.114 56.175 56.287 0.004 0.000 1.108 111 K CB -0.272 32.223 32.500 -0.008 0.000 0.846 111 K HN -0.180 nan 8.250 nan 0.000 0.518 112 S N 1.531 117.261 115.700 0.050 0.000 2.784 112 S HA -0.075 4.393 4.470 -0.003 0.000 0.322 112 S C 1.035 175.613 174.600 -0.037 0.000 1.234 112 S CA 0.272 58.495 58.200 0.038 0.000 1.064 112 S CB 0.373 63.623 63.200 0.082 0.000 0.787 112 S HN 0.555 nan 8.310 nan 0.000 0.506 113 S N 4.107 119.781 115.700 -0.043 0.000 2.555 113 S HA 0.053 4.521 4.470 -0.003 0.000 0.230 113 S C 1.570 175.977 174.600 -0.321 0.000 0.978 113 S CA 0.374 58.473 58.200 -0.167 0.000 0.934 113 S CB -0.208 62.957 63.200 -0.058 0.000 0.766 113 S HN 0.916 nan 8.310 nan 0.000 0.533 114 A N 0.706 123.439 122.820 -0.144 0.000 2.147 114 A HA 0.540 4.858 4.320 -0.003 0.000 0.211 114 A C 0.732 178.248 177.584 -0.114 0.000 1.160 114 A CA -0.008 51.974 52.037 -0.092 0.000 0.781 114 A CB -0.087 18.926 19.000 0.022 0.000 0.842 114 A HN 0.527 nan 8.150 nan 0.000 0.475 115 L N -0.928 120.178 121.223 -0.195 0.000 2.333 115 L HA 0.553 4.891 4.340 -0.003 0.000 0.269 115 L C -0.287 176.301 176.870 -0.470 0.000 1.010 115 L CA -0.634 54.010 54.840 -0.327 0.000 0.818 115 L CB 1.856 43.722 42.059 -0.321 0.000 1.306 115 L HN 0.238 nan 8.230 nan 0.000 0.430 116 Q N 0.976 120.360 119.800 -0.693 0.000 2.292 116 Q HA 0.348 4.686 4.340 -0.003 0.000 0.270 116 Q C -2.085 173.634 176.000 -0.468 0.000 1.024 116 Q CA -0.593 54.864 55.803 -0.577 0.000 0.768 116 Q CB 1.740 30.051 28.738 -0.711 0.000 1.250 116 Q HN 0.496 nan 8.270 nan 0.000 0.447 117 W N 5.020 126.240 121.300 -0.133 0.000 2.391 117 W HA 0.503 5.161 4.660 -0.004 0.000 0.311 117 W C -0.729 175.841 176.519 0.085 0.000 1.087 117 W CA -0.397 56.962 57.345 0.024 0.000 1.209 117 W CB 0.892 30.364 29.460 0.021 0.000 1.273 117 W HN 0.406 nan 8.180 nan 0.000 0.482 118 L N 3.702 125.152 121.223 0.380 0.000 2.346 118 L HA 0.560 4.898 4.340 -0.003 0.000 0.276 118 L C 0.776 177.807 176.870 0.269 0.000 1.006 118 L CA -1.073 53.935 54.840 0.279 0.000 0.817 118 L CB 1.494 43.699 42.059 0.244 0.000 1.272 118 L HN 0.429 nan 8.230 nan 0.000 0.421 119 T N -1.243 113.419 114.554 0.179 0.000 2.788 119 T HA 0.226 4.574 4.350 -0.003 0.000 0.287 119 T C -1.963 172.795 174.700 0.096 0.000 1.007 119 T CA -1.491 60.686 62.100 0.127 0.000 1.005 119 T CB 1.146 70.063 68.868 0.081 0.000 1.012 119 T HN 0.328 nan 8.240 nan 0.000 0.530 120 P HA -0.127 nan 4.420 nan 0.000 0.216 120 P C 1.587 178.906 177.300 0.031 0.000 1.150 120 P CA 0.949 64.069 63.100 0.033 0.000 0.837 120 P CB 0.009 31.701 31.700 -0.014 0.000 0.786 121 E N 0.036 120.253 120.200 0.027 0.000 2.204 121 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 121 E C 1.540 178.161 176.600 0.034 0.000 0.990 121 E CA 1.102 57.516 56.400 0.023 0.000 0.821 121 E CB -0.994 28.716 29.700 0.017 0.000 0.750 121 E HN 0.477 nan 8.360 nan 0.000 0.477 122 Q N 1.040 120.871 119.800 0.050 0.000 2.403 122 Q HA 0.034 4.372 4.340 -0.003 0.000 0.203 122 Q C 0.648 176.668 176.000 0.034 0.000 0.932 122 Q CA 0.633 56.470 55.803 0.057 0.000 0.945 122 Q CB 0.347 29.135 28.738 0.084 0.000 1.045 122 Q HN 0.353 nan 8.270 nan 0.000 0.511 123 T N -4.460 110.112 114.554 0.029 0.000 2.923 123 T HA 0.317 4.665 4.350 -0.003 0.000 0.281 123 T C 1.064 175.768 174.700 0.008 0.000 0.995 123 T CA -0.656 61.443 62.100 -0.001 0.000 0.985 123 T CB 1.672 70.570 68.868 0.050 0.000 1.114 123 T HN -0.183 nan 8.240 nan 0.000 0.548 124 S N 0.147 115.850 115.700 0.004 0.000 2.395 124 S HA 0.113 4.580 4.470 -0.003 0.000 0.225 124 S C 2.272 176.890 174.600 0.030 0.000 1.027 124 S CA 0.920 59.130 58.200 0.017 0.000 0.965 124 S CB -0.887 62.324 63.200 0.018 0.000 0.812 124 S HN 0.937 nan 8.310 nan 0.000 0.482 125 G N 0.907 109.737 108.800 0.050 0.000 2.421 125 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.217 125 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.217 125 G C 0.541 175.451 174.900 0.017 0.000 1.143 125 G CA 0.750 45.880 45.100 0.050 0.000 0.784 125 G HN 0.299 nan 8.290 nan 0.000 0.541 126 K N -0.968 119.440 120.400 0.013 0.000 3.553 126 K HA -0.149 4.169 4.320 -0.003 0.000 0.303 126 K C 1.079 177.645 176.600 -0.057 0.000 1.327 126 K CA 1.510 57.790 56.287 -0.010 0.000 0.983 126 K CB -1.289 31.205 32.500 -0.009 0.000 1.275 126 K HN 0.476 nan 8.250 nan 0.000 0.453 127 E N -0.111 120.021 120.200 -0.112 0.000 2.372 127 E HA 0.096 4.444 4.350 -0.003 0.000 0.201 127 E C 0.296 176.616 176.600 -0.468 0.000 0.938 127 E CA 0.467 56.688 56.400 -0.297 0.000 0.944 127 E CB 0.436 29.895 29.700 -0.402 0.000 0.937 127 E HN 0.401 nan 8.360 nan 0.000 0.495 128 H N 0.105 119.170 119.070 -0.007 0.000 2.747 128 H HA 0.351 4.905 4.556 -0.004 0.000 0.371 128 H C -2.178 173.114 175.328 -0.061 0.000 1.161 128 H CA -1.932 54.084 56.048 -0.054 0.000 1.167 128 H CB 1.942 31.675 29.762 -0.048 0.000 1.732 128 H HN -0.069 nan 8.280 nan 0.000 0.544 129 P HA 0.172 nan 4.420 nan 0.000 0.279 129 P C -1.119 176.192 177.300 0.018 0.000 1.282 129 P CA -0.208 62.835 63.100 -0.095 0.000 0.788 129 P CB 1.587 33.056 31.700 -0.384 0.000 1.139 130 Y N -0.681 119.690 120.300 0.118 0.000 2.519 130 Y HA 0.544 5.091 4.550 -0.004 0.000 0.336 130 Y C -1.688 174.415 175.900 0.338 0.000 1.089 130 Y CA -1.030 57.205 58.100 0.225 0.000 1.025 130 Y CB 1.602 40.165 38.460 0.171 0.000 1.318 130 Y HN 0.294 nan 8.280 nan 0.000 0.452 131 L N 7.259 128.598 121.223 0.194 0.000 2.408 131 L HA 0.829 5.167 4.340 -0.003 0.000 0.268 131 L C -1.996 174.822 176.870 -0.087 0.000 0.986 131 L CA -0.800 53.942 54.840 -0.163 0.000 0.820 131 L CB 1.588 43.237 42.059 -0.683 0.000 1.303 131 L HN 0.484 nan 8.230 nan 0.000 0.411 132 F N 1.769 121.666 119.950 -0.090 0.000 2.631 132 F HA 0.904 5.429 4.527 -0.004 0.000 0.308 132 F C -0.753 175.088 175.800 0.069 0.000 1.097 132 F CA -0.466 57.562 58.000 0.048 0.000 0.952 132 F CB 1.141 40.300 39.000 0.265 0.000 1.307 132 F HN 0.625 nan 8.300 nan 0.000 0.450 133 S N 1.999 117.962 115.700 0.438 0.000 2.704 133 S HA 0.785 5.253 4.470 -0.003 0.000 0.305 133 S C -1.176 173.678 174.600 0.423 0.000 1.107 133 S CA -0.581 57.771 58.200 0.253 0.000 0.993 133 S CB 2.017 65.251 63.200 0.055 0.000 1.110 133 S HN 0.975 nan 8.310 nan 0.000 0.534 134 Q N 0.268 120.216 119.800 0.246 0.000 2.567 134 Q HA 0.317 4.655 4.340 -0.003 0.000 0.233 134 Q C -0.740 175.315 176.000 0.091 0.000 0.833 134 Q CA -0.449 55.462 55.803 0.180 0.000 0.844 134 Q CB 0.829 29.737 28.738 0.282 0.000 1.423 134 Q HN 0.903 nan 8.270 nan 0.000 0.442 135 C N 1.416 120.740 119.300 0.040 0.000 2.533 135 C HA 0.168 4.626 4.460 -0.003 0.000 0.272 135 C C 1.277 176.298 174.990 0.052 0.000 1.371 135 C CA 0.068 59.136 59.018 0.084 0.000 1.758 135 C CB -0.103 27.665 27.740 0.047 0.000 1.972 135 C HN 0.640 nan 8.230 nan 0.000 0.522 136 Q N 0.421 120.195 119.800 -0.043 0.000 2.311 136 Q HA 0.326 4.663 4.340 -0.003 0.000 0.272 136 Q C 0.875 176.643 176.000 -0.385 0.000 1.012 136 Q CA 0.193 55.814 55.803 -0.303 0.000 0.891 136 Q CB 0.922 29.445 28.738 -0.359 0.000 1.201 136 Q HN 0.519 nan 8.270 nan 0.000 0.391 137 A N 4.773 127.153 122.820 -0.733 0.000 1.887 137 A HA 0.055 4.373 4.320 -0.003 0.000 0.210 137 A C 1.130 178.250 177.584 -0.773 0.000 1.221 137 A CA 0.737 51.968 52.037 -1.344 0.000 0.635 137 A CB 0.063 17.779 19.000 -2.140 0.000 0.881 137 A HN 0.815 nan 8.150 nan 0.000 0.456 138 I N -4.770 115.388 120.570 -0.687 0.000 3.158 138 I HA 0.442 4.610 4.170 -0.003 0.000 0.344 138 I C 0.090 175.960 176.117 -0.413 0.000 1.459 138 I CA -0.350 60.722 61.300 -0.380 0.000 0.956 138 I CB 0.197 38.045 38.000 -0.253 0.000 1.793 138 I HN 0.099 nan 8.210 nan 0.000 0.522 139 H N -0.149 118.881 119.070 -0.068 0.000 2.652 139 H HA 0.175 4.729 4.556 -0.003 0.000 0.274 139 H C 1.826 177.134 175.328 -0.033 0.000 1.021 139 H CA 0.041 56.065 56.048 -0.039 0.000 1.187 139 H CB 0.657 30.398 29.762 -0.035 0.000 1.505 139 H HN 0.699 nan 8.280 nan 0.000 0.530 140 C N 2.192 121.520 119.300 0.047 0.000 2.422 140 C HA -0.113 4.345 4.460 -0.003 0.000 0.279 140 C C 2.950 177.918 174.990 -0.038 0.000 1.305 140 C CA 0.985 60.002 59.018 -0.002 0.000 1.757 140 C CB -0.687 27.046 27.740 -0.013 0.000 1.962 140 C HN 0.629 nan 8.230 nan 0.000 0.499 141 R N 0.956 121.439 120.500 -0.028 0.000 2.241 141 R HA 0.020 4.358 4.340 -0.003 0.000 0.224 141 R C 1.681 177.958 176.300 -0.038 0.000 1.101 141 R CA 1.602 57.671 56.100 -0.051 0.000 0.995 141 R CB -0.554 29.726 30.300 -0.035 0.000 0.870 141 R HN 0.487 nan 8.270 nan 0.000 0.463 142 A N 0.530 123.355 122.820 0.009 0.000 2.275 142 A HA 0.267 4.585 4.320 -0.003 0.000 0.212 142 A C 1.631 179.229 177.584 0.023 0.000 1.201 142 A CA 0.006 52.062 52.037 0.032 0.000 0.843 142 A CB -0.011 19.038 19.000 0.081 0.000 0.873 142 A HN 0.336 nan 8.150 nan 0.000 0.492 143 I N -1.234 119.323 120.570 -0.021 0.000 3.565 143 I HA 0.217 4.385 4.170 -0.003 0.000 0.287 143 I C -0.165 175.876 176.117 -0.126 0.000 1.193 143 I CA 0.355 61.646 61.300 -0.015 0.000 1.402 143 I CB 0.725 38.699 38.000 -0.043 0.000 1.284 143 I HN 0.382 nan 8.210 nan 0.000 0.454 144 L N -3.240 117.801 121.223 -0.303 0.000 2.622 144 L HA 0.646 4.984 4.340 -0.003 0.000 0.258 144 L C -3.170 173.418 176.870 -0.469 0.000 0.996 144 L CA -1.938 52.477 54.840 -0.708 0.000 0.858 144 L CB 0.565 42.175 42.059 -0.748 0.000 1.449 144 L HN -0.289 nan 8.230 nan 0.000 0.411 145 P HA 0.430 nan 4.420 nan 0.000 0.271 145 P C -0.852 176.319 177.300 -0.214 0.000 1.216 145 P CA -0.213 62.719 63.100 -0.279 0.000 0.771 145 P CB 0.597 32.145 31.700 -0.253 0.000 0.864 146 C N 0.589 119.808 119.300 -0.135 0.000 3.231 146 C HA 0.340 4.798 4.460 -0.003 0.000 0.343 146 C C -1.111 173.849 174.990 -0.051 0.000 1.349 146 C CA -0.905 58.056 59.018 -0.096 0.000 1.209 146 C CB 0.751 28.426 27.740 -0.108 0.000 1.475 146 C HN 0.456 nan 8.230 nan 0.000 0.460 147 Q N 1.104 120.887 119.800 -0.029 0.000 2.472 147 Q HA 0.220 4.558 4.340 -0.003 0.000 0.227 147 Q C -0.666 175.343 176.000 0.015 0.000 1.156 147 Q CA 0.189 55.990 55.803 -0.004 0.000 0.924 147 Q CB 0.453 29.192 28.738 0.002 0.000 1.354 147 Q HN 0.597 nan 8.270 nan 0.000 0.525 148 D N 2.462 122.878 120.400 0.026 0.000 2.608 148 D HA 0.033 4.671 4.640 -0.003 0.000 0.224 148 D C -0.900 175.480 176.300 0.135 0.000 1.123 148 D CA 0.343 54.385 54.000 0.069 0.000 1.030 148 D CB 0.133 40.960 40.800 0.044 0.000 1.093 148 D HN 0.303 nan 8.370 nan 0.000 0.497 149 T N 0.724 115.353 114.554 0.125 0.000 2.952 149 T HA 0.380 4.728 4.350 -0.003 0.000 0.305 149 T C -2.392 172.356 174.700 0.080 0.000 1.064 149 T CA -1.663 60.504 62.100 0.111 0.000 1.008 149 T CB 2.083 70.979 68.868 0.047 0.000 1.078 149 T HN -0.083 nan 8.240 nan 0.000 0.459 150 P HA 0.060 nan 4.420 nan 0.000 0.242 150 P C 1.091 178.361 177.300 -0.051 0.000 1.197 150 P CA 0.275 63.377 63.100 0.004 0.000 0.765 150 P CB -0.041 31.530 31.700 -0.214 0.000 0.936 151 S N -1.678 113.988 115.700 -0.058 0.000 2.561 151 S HA 0.081 4.549 4.470 -0.003 0.000 0.225 151 S C 0.754 175.345 174.600 -0.016 0.000 0.977 151 S CA -0.079 58.093 58.200 -0.046 0.000 0.926 151 S CB -0.584 62.592 63.200 -0.039 0.000 0.769 151 S HN -0.072 nan 8.310 nan 0.000 0.533 152 V N 1.747 121.661 119.914 -0.000 0.000 2.540 152 V HA 0.490 4.608 4.120 -0.003 0.000 0.302 152 V C -0.530 175.571 176.094 0.012 0.000 1.035 152 V CA -0.777 61.528 62.300 0.008 0.000 0.873 152 V CB 1.904 33.733 31.823 0.011 0.000 0.992 152 V HN 0.251 nan 8.190 nan 0.000 0.428 153 K N 5.537 125.948 120.400 0.018 0.000 2.324 153 K HA 0.842 5.160 4.320 -0.003 0.000 0.253 153 K C -1.226 175.395 176.600 0.036 0.000 0.932 153 K CA -0.647 55.657 56.287 0.027 0.000 0.799 153 K CB 2.457 34.983 32.500 0.044 0.000 1.154 153 K HN 0.641 nan 8.250 nan 0.000 0.425 154 L N -1.464 119.787 121.223 0.047 0.000 2.359 154 L HA 0.661 4.999 4.340 -0.003 0.000 0.256 154 L C -0.111 176.817 176.870 0.097 0.000 1.026 154 L CA -0.967 53.911 54.840 0.063 0.000 0.828 154 L CB 1.830 43.913 42.059 0.040 0.000 1.406 154 L HN 0.606 nan 8.230 nan 0.000 0.413 155 T N -1.570 113.059 114.554 0.125 0.000 2.912 155 T HA 0.764 5.112 4.350 -0.003 0.000 0.280 155 T C -0.724 174.016 174.700 0.066 0.000 0.989 155 T CA -0.413 61.774 62.100 0.145 0.000 0.995 155 T CB 1.414 70.413 68.868 0.218 0.000 1.077 155 T HN 0.955 nan 8.240 nan 0.000 0.531 156 Y N -1.808 118.436 120.300 -0.095 0.000 2.624 156 Y HA 0.693 5.241 4.550 -0.003 0.000 0.334 156 Y C -1.079 174.832 175.900 0.018 0.000 1.155 156 Y CA -1.180 56.730 58.100 -0.316 0.000 1.046 156 Y CB 0.931 39.271 38.460 -0.198 0.000 1.316 156 Y HN 1.037 nan 8.280 nan 0.000 0.457 157 T N 0.160 114.924 114.554 0.350 0.000 2.903 157 T HA 0.985 5.333 4.350 -0.003 0.000 0.299 157 T C -0.880 174.147 174.700 0.545 0.000 1.093 157 T CA -0.306 62.047 62.100 0.422 0.000 1.002 157 T CB 1.704 70.829 68.868 0.427 0.000 1.127 157 T HN 1.698 nan 8.240 nan 0.000 0.488 158 A N 1.274 124.388 122.820 0.489 0.000 2.594 158 A HA 0.780 5.098 4.320 -0.003 0.000 0.295 158 A C -1.387 176.416 177.584 0.364 0.000 1.071 158 A CA -0.961 51.302 52.037 0.375 0.000 0.685 158 A CB 1.559 20.780 19.000 0.368 0.000 1.285 158 A HN 0.844 nan 8.150 nan 0.000 0.405 159 E N 0.592 120.929 120.200 0.228 0.000 2.216 159 E HA 0.523 4.871 4.350 -0.003 0.000 0.260 159 E C -1.507 175.201 176.600 0.181 0.000 0.880 159 E CA -0.616 55.900 56.400 0.194 0.000 0.765 159 E CB 2.322 32.102 29.700 0.133 0.000 1.174 159 E HN 0.375 nan 8.360 nan 0.000 0.417 160 V N 2.281 122.348 119.914 0.256 0.000 2.407 160 V HA 0.265 4.383 4.120 -0.003 0.000 0.291 160 V C -0.076 176.144 176.094 0.209 0.000 1.018 160 V CA -0.753 61.682 62.300 0.225 0.000 0.842 160 V CB 1.614 33.610 31.823 0.288 0.000 0.996 160 V HN 0.582 nan 8.190 nan 0.000 0.426 161 S N 4.880 120.658 115.700 0.129 0.000 2.452 161 S HA 0.704 5.172 4.470 -0.003 0.000 0.284 161 S C -0.441 174.245 174.600 0.143 0.000 1.171 161 S CA -0.380 57.889 58.200 0.115 0.000 1.064 161 S CB 0.764 64.002 63.200 0.063 0.000 0.967 161 S HN 1.107 nan 8.310 nan 0.000 0.484 162 V N 2.671 122.700 119.914 0.192 0.000 3.078 162 V HA 0.766 4.884 4.120 -0.003 0.000 0.311 162 V C -3.064 173.155 176.094 0.208 0.000 1.138 162 V CA -2.943 59.493 62.300 0.227 0.000 1.007 162 V CB 1.187 33.173 31.823 0.272 0.000 1.045 162 V HN 0.588 nan 8.190 nan 0.000 0.432 163 P HA 0.098 nan 4.420 nan 0.000 0.264 163 P C 0.711 178.084 177.300 0.121 0.000 1.183 163 P CA 0.291 63.485 63.100 0.157 0.000 0.763 163 P CB 0.512 32.305 31.700 0.155 0.000 0.807 164 K N 3.966 124.418 120.400 0.087 0.000 2.097 164 K HA -0.272 4.046 4.320 -0.003 0.000 0.214 164 K C 1.405 178.041 176.600 0.060 0.000 1.052 164 K CA 1.962 58.288 56.287 0.066 0.000 0.932 164 K CB -0.037 32.490 32.500 0.046 0.000 0.716 164 K HN 0.510 nan 8.250 nan 0.000 0.455 165 E N 0.663 120.871 120.200 0.013 0.000 2.511 165 E HA -0.044 4.304 4.350 -0.003 0.000 0.196 165 E C 0.619 177.136 176.600 -0.137 0.000 1.066 165 E CA 0.343 56.705 56.400 -0.063 0.000 0.871 165 E CB -0.172 29.457 29.700 -0.118 0.000 0.863 165 E HN 0.363 nan 8.360 nan 0.000 0.520 166 L N 0.300 121.495 121.223 -0.047 0.000 2.335 166 L HA 0.525 4.863 4.340 -0.003 0.000 0.268 166 L C -0.194 176.707 176.870 0.052 0.000 1.016 166 L CA -1.347 53.463 54.840 -0.050 0.000 0.805 166 L CB 1.811 43.850 42.059 -0.033 0.000 1.311 166 L HN -0.234 nan 8.230 nan 0.000 0.456 167 V N 0.193 120.052 119.914 -0.092 0.000 2.656 167 V HA 0.683 4.801 4.120 -0.003 0.000 0.307 167 V C -0.185 175.594 176.094 -0.525 0.000 1.051 167 V CA -0.639 61.447 62.300 -0.356 0.000 0.893 167 V CB 1.660 33.372 31.823 -0.186 0.000 0.999 167 V HN 0.838 nan 8.190 nan 0.000 0.426 168 A N 5.359 127.622 122.820 -0.929 0.000 2.324 168 A HA 0.974 5.292 4.320 -0.003 0.000 0.330 168 A C -0.951 176.422 177.584 -0.351 0.000 1.165 168 A CA -0.509 51.251 52.037 -0.462 0.000 0.813 168 A CB 0.955 19.872 19.000 -0.138 0.000 1.197 168 A HN 0.794 nan 8.150 nan 0.000 0.484 169 L N 1.549 122.537 121.223 -0.392 0.000 2.393 169 L HA 0.679 5.016 4.340 -0.003 0.000 0.260 169 L C -0.419 176.079 176.870 -0.619 0.000 1.002 169 L CA -0.339 54.228 54.840 -0.454 0.000 0.818 169 L CB 2.320 44.004 42.059 -0.625 0.000 1.369 169 L HN 0.762 nan 8.230 nan 0.000 0.412 170 M N 0.110 119.269 119.600 -0.736 0.000 2.664 170 M HA 0.286 4.764 4.480 -0.003 0.000 0.279 170 M C -0.197 175.985 176.300 -0.197 0.000 1.275 170 M CA -0.716 54.264 55.300 -0.533 0.000 0.829 170 M CB 2.486 34.569 32.600 -0.862 0.000 1.727 170 M HN 0.547 nan 8.290 nan 0.000 0.459 171 S N 0.371 116.038 115.700 -0.056 0.000 4.085 171 S HA 0.630 5.098 4.470 -0.003 0.000 0.189 171 S C -0.304 174.304 174.600 0.013 0.000 1.392 171 S CA -0.246 57.944 58.200 -0.016 0.000 0.972 171 S CB -1.006 62.162 63.200 -0.054 0.000 1.482 171 S HN 0.725 nan 8.310 nan 0.000 0.446 172 A N 1.942 124.763 122.820 0.001 0.000 2.536 172 A HA 0.651 4.969 4.320 -0.003 0.000 0.293 172 A C -1.108 176.546 177.584 0.116 0.000 1.119 172 A CA -0.953 51.075 52.037 -0.015 0.000 0.654 172 A CB 0.481 19.396 19.000 -0.142 0.000 1.291 172 A HN 0.372 nan 8.150 nan 0.000 0.439 173 I N 1.216 121.855 120.570 0.115 0.000 2.395 173 I HA 0.284 4.452 4.170 -0.003 0.000 0.289 173 I C 0.812 177.038 176.117 0.181 0.000 1.023 173 I CA -0.097 61.288 61.300 0.142 0.000 1.350 173 I CB 0.654 38.710 38.000 0.093 0.000 1.409 173 I HN 0.646 nan 8.210 nan 0.000 0.507 174 R N 3.497 124.101 120.500 0.172 0.000 2.522 174 R HA 0.004 4.342 4.340 -0.003 0.000 0.284 174 R C -0.155 176.122 176.300 -0.039 0.000 1.032 174 R CA 0.218 56.343 56.100 0.042 0.000 1.049 174 R CB 0.287 30.637 30.300 0.084 0.000 0.956 174 R HN 0.464 nan 8.270 nan 0.000 0.422 175 D N 1.870 122.168 120.400 -0.170 0.000 2.788 175 D HA 0.233 4.871 4.640 -0.003 0.000 0.289 175 D C -0.165 176.067 176.300 -0.113 0.000 1.340 175 D CA 0.512 54.455 54.000 -0.096 0.000 0.831 175 D CB 0.401 41.165 40.800 -0.060 0.000 1.103 175 D HN 0.755 nan 8.370 nan 0.000 0.476 176 G N 0.954 109.686 108.800 -0.113 0.000 2.612 176 G HA2 0.056 4.014 3.960 -0.003 0.000 0.686 176 G HA3 0.056 4.014 3.960 -0.003 0.000 0.686 176 G C -0.834 173.974 174.900 -0.152 0.000 1.274 176 G CA -0.428 44.615 45.100 -0.095 0.000 0.849 176 G HN 0.360 nan 8.290 nan 0.000 0.595 177 E N -1.735 118.364 120.200 -0.169 0.000 2.390 177 E HA 0.843 5.190 4.350 -0.003 0.000 0.277 177 E C -0.340 176.116 176.600 -0.239 0.000 0.939 177 E CA -0.440 55.761 56.400 -0.332 0.000 0.769 177 E CB 2.473 31.852 29.700 -0.535 0.000 1.251 177 E HN 1.653 nan 8.360 nan 0.000 0.450 178 T N -1.685 112.715 114.554 -0.258 0.000 2.786 178 T HA 0.490 4.838 4.350 -0.003 0.000 0.316 178 T C -3.026 171.587 174.700 -0.145 0.000 1.503 178 T CA -1.832 60.175 62.100 -0.155 0.000 1.019 178 T CB 1.114 69.924 68.868 -0.097 0.000 1.415 178 T HN 0.261 nan 8.240 nan 0.000 0.496 179 P HA 0.269 nan 4.420 nan 0.000 0.272 179 P C -0.785 176.487 177.300 -0.047 0.000 1.223 179 P CA -0.173 62.889 63.100 -0.062 0.000 0.784 179 P CB 0.321 31.998 31.700 -0.038 0.000 0.923 180 D N 3.156 123.539 120.400 -0.028 0.000 2.352 180 D HA 0.083 4.721 4.640 -0.003 0.000 0.245 180 D C -1.497 174.800 176.300 -0.006 0.000 1.224 180 D CA -1.987 52.006 54.000 -0.012 0.000 0.879 180 D CB 0.434 41.237 40.800 0.005 0.000 1.057 180 D HN 0.090 nan 8.370 nan 0.000 0.491 181 P HA -0.181 nan 4.420 nan 0.000 0.218 181 P C 0.345 177.646 177.300 0.001 0.000 1.152 181 P CA 1.308 64.406 63.100 -0.003 0.000 0.857 181 P CB 0.116 31.815 31.700 -0.001 0.000 0.787 182 E N -1.132 119.070 120.200 0.003 0.000 2.423 182 E HA 0.209 4.557 4.350 -0.003 0.000 0.198 182 E C -0.450 176.154 176.600 0.007 0.000 1.038 182 E CA -0.141 56.261 56.400 0.004 0.000 1.011 182 E CB -0.299 29.403 29.700 0.003 0.000 1.118 182 E HN 0.059 nan 8.360 nan 0.000 0.451 183 D N -0.006 120.399 120.400 0.008 0.000 2.508 183 D HA 0.064 4.702 4.640 -0.003 0.000 0.162 183 D C -2.423 173.885 176.300 0.014 0.000 1.175 183 D CA -0.931 53.077 54.000 0.014 0.000 1.295 183 D CB 0.976 41.788 40.800 0.020 0.000 1.603 183 D HN -0.198 nan 8.370 nan 0.000 0.645 184 P HA -0.127 nan 4.420 nan 0.000 0.222 184 P C 0.935 178.245 177.300 0.016 0.000 1.142 184 P CA 1.008 64.114 63.100 0.010 0.000 0.788 184 P CB 0.150 31.856 31.700 0.009 0.000 0.767 185 S N -2.400 113.315 115.700 0.025 0.000 2.634 185 S HA 0.199 4.666 4.470 -0.003 0.000 0.221 185 S C 0.652 175.279 174.600 0.045 0.000 0.952 185 S CA -0.370 57.851 58.200 0.035 0.000 0.930 185 S CB -0.318 62.907 63.200 0.041 0.000 0.780 185 S HN 0.030 nan 8.310 nan 0.000 0.498 186 R N 0.050 120.572 120.500 0.037 0.000 2.867 186 R HA 0.624 4.962 4.340 -0.003 0.000 0.268 186 R C -1.120 175.190 176.300 0.016 0.000 1.014 186 R CA -0.855 55.274 56.100 0.048 0.000 0.946 186 R CB 1.557 31.891 30.300 0.057 0.000 1.208 186 R HN 0.096 nan 8.270 nan 0.000 0.477 187 K N 1.041 121.454 120.400 0.020 0.000 2.318 187 K HA 0.439 4.757 4.320 -0.003 0.000 0.249 187 K C -1.234 175.321 176.600 -0.075 0.000 0.942 187 K CA -0.945 55.288 56.287 -0.091 0.000 0.808 187 K CB 2.157 34.544 32.500 -0.189 0.000 1.189 187 K HN 0.313 nan 8.250 nan 0.000 0.428 188 I N 2.352 122.824 120.570 -0.163 0.000 2.355 188 I HA 0.293 4.461 4.170 -0.003 0.000 0.288 188 I C -1.673 174.324 176.117 -0.200 0.000 0.999 188 I CA -0.360 60.898 61.300 -0.070 0.000 1.163 188 I CB 0.414 38.394 38.000 -0.033 0.000 1.316 188 I HN 0.425 nan 8.210 nan 0.000 0.454 189 Y N 6.478 126.777 120.300 -0.001 0.000 2.342 189 Y HA 0.575 5.123 4.550 -0.003 0.000 0.334 189 Y C 0.119 175.857 175.900 -0.270 0.000 1.067 189 Y CA -0.313 57.699 58.100 -0.147 0.000 1.128 189 Y CB 1.472 39.914 38.460 -0.031 0.000 1.200 189 Y HN 0.424 nan 8.280 nan 0.000 0.464 190 K N 3.288 123.458 120.400 -0.384 0.000 2.156 190 K HA 0.709 5.027 4.320 -0.003 0.000 0.250 190 K C -1.623 174.533 176.600 -0.742 0.000 0.955 190 K CA -0.665 55.437 56.287 -0.309 0.000 0.855 190 K CB 1.587 34.014 32.500 -0.122 0.000 1.101 190 K HN 0.402 nan 8.250 nan 0.000 0.434 191 F N 1.036 121.058 119.950 0.121 0.000 2.631 191 F HA 0.515 5.040 4.527 -0.003 0.000 0.308 191 F C -0.909 174.913 175.800 0.037 0.000 1.097 191 F CA -0.993 57.054 58.000 0.078 0.000 0.952 191 F CB 1.318 40.381 39.000 0.105 0.000 1.307 191 F HN 0.146 nan 8.300 nan 0.000 0.450 192 I N 1.837 122.484 120.570 0.129 0.000 2.571 192 I HA 0.372 4.540 4.170 -0.003 0.000 0.289 192 I C -1.155 174.879 176.117 -0.138 0.000 1.115 192 I CA -0.534 60.764 61.300 -0.002 0.000 1.045 192 I CB 2.056 40.069 38.000 0.021 0.000 1.238 192 I HN 0.435 nan 8.210 nan 0.000 0.424 193 Q N 5.322 124.924 119.800 -0.331 0.000 2.401 193 Q HA 0.429 4.767 4.340 -0.003 0.000 0.260 193 Q C -0.111 175.811 176.000 -0.130 0.000 1.034 193 Q CA -0.204 55.409 55.803 -0.317 0.000 0.737 193 Q CB 1.217 29.520 28.738 -0.725 0.000 1.227 193 Q HN 0.517 nan 8.270 nan 0.000 0.488 194 K N 1.667 122.030 120.400 -0.062 0.000 2.418 194 K HA 0.142 4.460 4.320 -0.003 0.000 0.195 194 K C -0.063 176.491 176.600 -0.077 0.000 1.035 194 K CA 0.277 56.533 56.287 -0.052 0.000 1.003 194 K CB 0.599 33.059 32.500 -0.066 0.000 0.793 194 K HN 0.299 nan 8.250 nan 0.000 0.494 195 V N 3.543 123.416 119.914 -0.069 0.000 2.407 195 V HA 0.161 4.279 4.120 -0.003 0.000 0.278 195 V C -2.388 173.727 176.094 0.035 0.000 1.037 195 V CA -2.382 59.846 62.300 -0.119 0.000 0.900 195 V CB 1.059 32.652 31.823 -0.383 0.000 0.983 195 V HN -0.017 nan 8.190 nan 0.000 0.459 196 P HA 0.265 nan 4.420 nan 0.000 0.264 196 P C -0.587 176.809 177.300 0.160 0.000 1.193 196 P CA 0.313 63.461 63.100 0.080 0.000 0.763 196 P CB 0.292 32.015 31.700 0.038 0.000 0.810 197 I N 0.353 121.000 120.570 0.129 0.000 2.894 197 I HA 0.697 4.864 4.170 -0.003 0.000 0.302 197 I C -2.872 173.234 176.117 -0.019 0.000 1.188 197 I CA -3.387 57.964 61.300 0.084 0.000 1.014 197 I CB 2.810 40.857 38.000 0.079 0.000 1.242 197 I HN 0.070 nan 8.210 nan 0.000 0.430 198 P HA 0.078 nan 4.420 nan 0.000 0.274 198 P C 0.874 178.063 177.300 -0.185 0.000 1.231 198 P CA -0.327 62.695 63.100 -0.131 0.000 0.790 198 P CB 1.239 32.844 31.700 -0.157 0.000 0.951 199 C N 0.799 120.066 119.300 -0.055 0.000 2.422 199 C HA -0.116 4.342 4.460 -0.003 0.000 0.286 199 C C 2.505 177.470 174.990 -0.042 0.000 1.412 199 C CA 0.319 59.300 59.018 -0.062 0.000 1.786 199 C CB -2.645 25.078 27.740 -0.030 0.000 1.835 199 C HN 0.636 nan 8.230 nan 0.000 0.533 200 Y N 0.481 120.809 120.300 0.048 0.000 2.616 200 Y HA 0.319 4.868 4.550 -0.002 0.000 0.296 200 Y C 1.754 177.634 175.900 -0.034 0.000 1.154 200 Y CA 0.360 58.485 58.100 0.041 0.000 1.325 200 Y CB -0.858 37.715 38.460 0.188 0.000 1.007 200 Y HN 0.272 nan 8.280 nan 0.000 0.542 201 L N 0.722 121.704 121.223 -0.402 0.000 2.592 201 L HA 0.238 4.576 4.340 -0.003 0.000 0.227 201 L C 0.356 177.102 176.870 -0.206 0.000 1.127 201 L CA -0.143 54.492 54.840 -0.342 0.000 0.884 201 L CB 0.026 41.813 42.059 -0.454 0.000 1.065 201 L HN 0.156 nan 8.230 nan 0.000 0.457 202 I N 0.941 121.399 120.570 -0.186 0.000 2.556 202 I HA 0.188 4.356 4.170 -0.003 0.000 0.284 202 I C 0.434 176.422 176.117 -0.214 0.000 1.114 202 I CA 0.153 61.314 61.300 -0.232 0.000 1.418 202 I CB 0.844 38.625 38.000 -0.366 0.000 1.394 202 I HN 0.031 nan 8.210 nan 0.000 0.552 203 A N 6.978 129.679 122.820 -0.199 0.000 2.539 203 A HA 0.883 5.201 4.320 -0.003 0.000 0.296 203 A C -1.595 175.920 177.584 -0.114 0.000 1.073 203 A CA -0.492 51.428 52.037 -0.195 0.000 0.700 203 A CB 1.879 20.629 19.000 -0.416 0.000 1.296 203 A HN 0.557 nan 8.150 nan 0.000 0.405 204 L N 1.400 122.613 121.223 -0.017 0.000 2.482 204 L HA 0.829 5.166 4.340 -0.003 0.000 0.263 204 L C -1.628 175.242 176.870 0.001 0.000 0.957 204 L CA -0.516 54.272 54.840 -0.086 0.000 0.836 204 L CB 1.980 43.946 42.059 -0.155 0.000 1.324 204 L HN 1.062 nan 8.230 nan 0.000 0.406 205 V N 5.514 125.343 119.914 -0.141 0.000 2.841 205 V HA 0.866 4.984 4.120 -0.003 0.000 0.310 205 V C -1.609 174.283 176.094 -0.337 0.000 1.090 205 V CA -0.322 61.840 62.300 -0.230 0.000 0.930 205 V CB 2.426 34.025 31.823 -0.373 0.000 1.014 205 V HN 0.606 nan 8.190 nan 0.000 0.425 206 V N 5.833 125.519 119.914 -0.379 0.000 2.569 206 V HA 1.024 5.142 4.120 -0.003 0.000 0.301 206 V C 0.339 176.213 176.094 -0.366 0.000 1.044 206 V CA 0.450 62.595 62.300 -0.259 0.000 0.874 206 V CB 1.077 32.884 31.823 -0.026 0.000 1.002 206 V HN 1.366 nan 8.190 nan 0.000 0.424 207 G N 2.770 111.370 108.800 -0.334 0.000 2.342 207 G HA2 0.607 4.564 3.960 -0.003 0.000 0.297 207 G HA3 0.607 4.564 3.960 -0.003 0.000 0.297 207 G C -0.963 173.881 174.900 -0.094 0.000 1.313 207 G CA -0.098 44.844 45.100 -0.263 0.000 0.830 207 G HN 1.084 nan 8.290 nan 0.000 0.506 208 A N 0.472 123.315 122.820 0.039 0.000 2.915 208 A HA 0.622 4.940 4.320 -0.003 0.000 0.292 208 A C 0.166 177.823 177.584 0.123 0.000 1.632 208 A CA 0.018 52.081 52.037 0.043 0.000 1.337 208 A CB -0.992 18.077 19.000 0.114 0.000 1.111 208 A HN 0.540 nan 8.150 nan 0.000 0.569 209 L N 1.403 122.694 121.223 0.113 0.000 2.322 209 L HA 0.523 4.861 4.340 -0.003 0.000 0.279 209 L C 0.389 177.417 176.870 0.263 0.000 1.036 209 L CA -0.289 54.680 54.840 0.215 0.000 0.807 209 L CB 1.572 43.768 42.059 0.228 0.000 1.226 209 L HN 0.599 nan 8.230 nan 0.000 0.433 210 E N 0.766 121.095 120.200 0.216 0.000 2.336 210 E HA 0.576 4.924 4.350 -0.003 0.000 0.267 210 E C -1.217 175.303 176.600 -0.133 0.000 0.906 210 E CA -0.595 55.844 56.400 0.065 0.000 0.781 210 E CB 2.587 32.304 29.700 0.028 0.000 1.261 210 E HN 0.655 nan 8.360 nan 0.000 0.436 211 S N 1.412 116.848 115.700 -0.439 0.000 2.599 211 S HA 0.773 5.241 4.470 -0.003 0.000 0.294 211 S C -0.745 173.598 174.600 -0.429 0.000 1.094 211 S CA -0.986 56.744 58.200 -0.784 0.000 0.931 211 S CB 2.348 64.487 63.200 -1.768 0.000 1.093 211 S HN 0.545 nan 8.310 nan 0.000 0.488 212 R N 0.696 120.977 120.500 -0.364 0.000 2.548 212 R HA 0.385 4.723 4.340 -0.003 0.000 0.280 212 R C -1.346 174.862 176.300 -0.154 0.000 1.061 212 R CA -0.395 55.590 56.100 -0.191 0.000 0.915 212 R CB 1.786 32.025 30.300 -0.103 0.000 1.210 212 R HN 0.871 nan 8.270 nan 0.000 0.442 213 Q N 4.337 124.077 119.800 -0.100 0.000 2.314 213 Q HA 0.285 4.623 4.340 -0.003 0.000 0.258 213 Q C 0.276 176.272 176.000 -0.007 0.000 0.954 213 Q CA -0.027 55.747 55.803 -0.048 0.000 0.890 213 Q CB 0.898 29.620 28.738 -0.027 0.000 1.210 213 Q HN 0.785 nan 8.270 nan 0.000 0.410 214 I N -0.078 120.505 120.570 0.023 0.000 4.442 214 I HA 0.609 4.777 4.170 -0.003 0.000 0.331 214 I C 0.304 176.455 176.117 0.056 0.000 1.364 214 I CA -0.377 60.950 61.300 0.045 0.000 1.207 214 I CB 1.081 39.124 38.000 0.072 0.000 1.298 214 I HN 0.519 nan 8.210 nan 0.000 0.463 215 G N 1.467 110.302 108.800 0.058 0.000 2.623 215 G HA2 0.404 4.362 3.960 -0.003 0.000 0.290 215 G HA3 0.404 4.362 3.960 -0.003 0.000 0.290 215 G C -2.679 172.258 174.900 0.061 0.000 1.437 215 G CA -0.522 44.615 45.100 0.062 0.000 0.798 215 G HN -0.230 nan 8.290 nan 0.000 0.488 216 P HA -0.097 nan 4.420 nan 0.000 0.221 216 P C 0.772 178.120 177.300 0.080 0.000 1.145 216 P CA 1.008 64.145 63.100 0.061 0.000 0.795 216 P CB 0.233 31.967 31.700 0.056 0.000 0.775 217 R N -1.997 118.561 120.500 0.096 0.000 2.615 217 R HA 0.386 4.724 4.340 -0.003 0.000 0.448 217 R C -0.771 175.619 176.300 0.150 0.000 1.009 217 R CA -0.370 55.807 56.100 0.128 0.000 1.111 217 R CB -0.141 30.245 30.300 0.144 0.000 1.461 217 R HN -0.197 nan 8.270 nan 0.000 0.587 218 T N 1.511 116.140 114.554 0.125 0.000 3.011 218 T HA 0.430 4.778 4.350 -0.003 0.000 0.303 218 T C -1.360 173.390 174.700 0.083 0.000 0.997 218 T CA -0.530 61.649 62.100 0.131 0.000 1.007 218 T CB 1.866 70.834 68.868 0.166 0.000 1.017 218 T HN -0.018 nan 8.240 nan 0.000 0.443 219 L N 3.225 124.493 121.223 0.076 0.000 2.334 219 L HA 0.678 5.016 4.340 -0.003 0.000 0.276 219 L C -0.314 176.536 176.870 -0.034 0.000 1.014 219 L CA -0.716 54.096 54.840 -0.045 0.000 0.815 219 L CB 1.988 43.974 42.059 -0.122 0.000 1.268 219 L HN 0.432 nan 8.230 nan 0.000 0.428 220 V N 1.866 121.717 119.914 -0.104 0.000 2.439 220 V HA 0.400 4.518 4.120 -0.003 0.000 0.282 220 V C -0.995 175.014 176.094 -0.141 0.000 1.039 220 V CA -0.587 61.718 62.300 0.007 0.000 0.913 220 V CB 1.260 33.136 31.823 0.089 0.000 0.983 220 V HN 0.666 nan 8.190 nan 0.000 0.460 221 W N 2.997 124.293 121.300 -0.005 0.000 2.702 221 W HA 0.751 5.409 4.660 -0.003 0.000 0.331 221 W C 0.181 176.686 176.519 -0.023 0.000 1.049 221 W CA -0.146 57.184 57.345 -0.024 0.000 1.230 221 W CB 2.063 31.481 29.460 -0.071 0.000 1.408 221 W HN 0.747 nan 8.180 nan 0.000 0.492 222 S N -0.208 115.634 115.700 0.237 0.000 2.669 222 S HA 0.370 4.838 4.470 -0.003 0.000 0.266 222 S C -1.002 173.696 174.600 0.164 0.000 1.149 222 S CA -1.312 56.986 58.200 0.163 0.000 0.842 222 S CB 1.237 64.502 63.200 0.109 0.000 1.160 222 S HN 0.472 nan 8.310 nan 0.000 0.487 223 E N 0.814 121.099 120.200 0.142 0.000 2.392 223 E HA 0.179 4.527 4.350 -0.003 0.000 0.256 223 E C 0.893 177.547 176.600 0.091 0.000 1.145 223 E CA -0.468 56.013 56.400 0.134 0.000 0.929 223 E CB 0.543 30.312 29.700 0.115 0.000 0.998 223 E HN 0.650 nan 8.360 nan 0.000 0.442 224 K N 1.749 122.198 120.400 0.082 0.000 2.074 224 K HA -0.207 4.111 4.320 -0.003 0.000 0.209 224 K C 1.312 177.936 176.600 0.040 0.000 1.048 224 K CA 1.650 57.969 56.287 0.055 0.000 0.926 224 K CB 0.057 32.590 32.500 0.055 0.000 0.713 224 K HN 0.445 nan 8.250 nan 0.000 0.444 225 E N 0.187 120.411 120.200 0.040 0.000 2.472 225 E HA -0.175 4.173 4.350 -0.003 0.000 0.200 225 E C 1.031 177.646 176.600 0.024 0.000 1.046 225 E CA 0.901 57.318 56.400 0.028 0.000 0.871 225 E CB 0.050 29.765 29.700 0.025 0.000 0.806 225 E HN 0.395 nan 8.360 nan 0.000 0.533 226 Q N -0.184 119.636 119.800 0.033 0.000 2.246 226 Q HA 0.168 4.506 4.340 -0.003 0.000 0.222 226 Q C 1.945 177.967 176.000 0.036 0.000 0.851 226 Q CA 0.029 55.853 55.803 0.034 0.000 0.945 226 Q CB 0.745 29.510 28.738 0.045 0.000 1.122 226 Q HN 0.057 nan 8.270 nan 0.000 0.508 227 V N 0.845 120.778 119.914 0.031 0.000 2.255 227 V HA -0.307 3.811 4.120 -0.003 0.000 0.247 227 V C 2.158 178.261 176.094 0.015 0.000 1.051 227 V CA 2.353 64.665 62.300 0.022 0.000 1.018 227 V CB -0.336 31.488 31.823 0.001 0.000 0.641 227 V HN 0.474 nan 8.190 nan 0.000 0.445 228 E N 0.080 120.285 120.200 0.008 0.000 2.051 228 E HA -0.292 4.056 4.350 -0.003 0.000 0.192 228 E C 2.346 178.954 176.600 0.012 0.000 0.991 228 E CA 1.682 58.087 56.400 0.007 0.000 0.799 228 E CB -0.097 29.599 29.700 -0.006 0.000 0.748 228 E HN 0.545 nan 8.360 nan 0.000 0.449 229 K N -0.070 120.328 120.400 -0.003 0.000 2.097 229 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 229 K C 2.205 178.774 176.600 -0.051 0.000 1.050 229 K CA 1.488 57.767 56.287 -0.015 0.000 0.938 229 K CB 0.043 32.529 32.500 -0.023 0.000 0.718 229 K HN -0.008 nan 8.250 nan 0.000 0.442 230 S N 0.558 116.230 115.700 -0.048 0.000 2.368 230 S HA -0.106 4.362 4.470 -0.003 0.000 0.224 230 S C 2.016 176.555 174.600 -0.101 0.000 1.029 230 S CA 1.036 59.167 58.200 -0.115 0.000 0.988 230 S CB -0.201 63.079 63.200 0.133 0.000 0.838 230 S HN 0.497 nan 8.310 nan 0.000 0.462 231 A N 0.542 123.372 122.820 0.017 0.000 1.940 231 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 231 A C 1.981 179.583 177.584 0.030 0.000 1.176 231 A CA 1.679 53.745 52.037 0.049 0.000 0.631 231 A CB -0.850 18.178 19.000 0.047 0.000 0.814 231 A HN 0.604 nan 8.150 nan 0.000 0.446 232 Y N 0.094 120.338 120.300 -0.093 0.000 2.206 232 Y HA -0.059 4.489 4.550 -0.004 0.000 0.292 232 Y C 2.334 178.143 175.900 -0.152 0.000 1.123 232 Y CA 1.997 60.044 58.100 -0.088 0.000 1.142 232 Y CB -0.274 38.138 38.460 -0.080 0.000 1.006 232 Y HN 0.370 nan 8.280 nan 0.000 0.518 233 E N 0.070 120.124 120.200 -0.243 0.000 2.097 233 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 233 E C 0.769 177.049 176.600 -0.534 0.000 1.000 233 E CA 1.679 57.770 56.400 -0.516 0.000 0.804 233 E CB -0.395 28.766 29.700 -0.898 0.000 0.740 233 E HN 0.448 nan 8.360 nan 0.000 0.454 234 F N -0.053 119.908 119.950 0.017 0.000 2.730 234 F HA 0.250 4.775 4.527 -0.003 0.000 0.295 234 F C 1.693 177.500 175.800 0.012 0.000 1.143 234 F CA 0.142 58.164 58.000 0.037 0.000 1.367 234 F CB -0.437 38.610 39.000 0.079 0.000 0.970 234 F HN -0.016 nan 8.300 nan 0.000 0.514 235 S N -0.795 114.912 115.700 0.012 0.000 2.474 235 S HA -0.170 4.298 4.470 -0.003 0.000 0.235 235 S C 1.376 175.995 174.600 0.031 0.000 0.997 235 S CA 1.023 59.219 58.200 -0.006 0.000 0.949 235 S CB -0.406 62.715 63.200 -0.131 0.000 0.766 235 S HN 0.541 nan 8.310 nan 0.000 0.517 236 E N 0.818 121.053 120.200 0.059 0.000 2.502 236 E HA 0.040 4.388 4.350 -0.003 0.000 0.194 236 E C 1.528 178.183 176.600 0.092 0.000 1.062 236 E CA 0.590 57.031 56.400 0.068 0.000 0.867 236 E CB -0.294 29.465 29.700 0.098 0.000 0.888 236 E HN 0.519 nan 8.360 nan 0.000 0.510 237 T N 1.371 116.007 114.554 0.136 0.000 2.653 237 T HA -0.267 4.081 4.350 -0.003 0.000 0.268 237 T C 1.829 176.571 174.700 0.069 0.000 1.035 237 T CA 1.926 64.109 62.100 0.140 0.000 1.154 237 T CB -0.172 68.828 68.868 0.220 0.000 0.862 237 T HN 0.201 nan 8.240 nan 0.000 0.441 238 E N 1.383 121.622 120.200 0.065 0.000 2.106 238 E HA -0.107 4.240 4.350 -0.003 0.000 0.192 238 E C 2.316 178.921 176.600 0.008 0.000 0.984 238 E CA 1.631 58.050 56.400 0.032 0.000 0.806 238 E CB -0.398 29.326 29.700 0.041 0.000 0.750 238 E HN 0.567 nan 8.360 nan 0.000 0.458 239 S N -0.558 115.148 115.700 0.010 0.000 2.423 239 S HA -0.130 4.338 4.470 -0.003 0.000 0.231 239 S C 2.056 176.646 174.600 -0.017 0.000 1.014 239 S CA 1.142 59.337 58.200 -0.009 0.000 0.965 239 S CB -0.319 62.868 63.200 -0.021 0.000 0.785 239 S HN 0.288 nan 8.310 nan 0.000 0.495 240 M N 0.714 120.311 119.600 -0.005 0.000 2.200 240 M HA 0.136 4.614 4.480 -0.003 0.000 0.265 240 M C 2.190 178.470 176.300 -0.034 0.000 1.066 240 M CA 1.111 56.407 55.300 -0.007 0.000 1.127 240 M CB -0.524 32.093 32.600 0.030 0.000 1.379 240 M HN 0.297 nan 8.290 nan 0.000 0.420 241 L N -0.036 121.149 121.223 -0.064 0.000 2.046 241 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 241 L C 2.455 179.321 176.870 -0.006 0.000 1.077 241 L CA 1.293 56.086 54.840 -0.079 0.000 0.747 241 L CB -0.458 41.496 42.059 -0.174 0.000 0.896 241 L HN 0.212 nan 8.230 nan 0.000 0.432 242 K N 0.231 120.624 120.400 -0.012 0.000 2.057 242 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 242 K C 1.880 178.465 176.600 -0.026 0.000 1.049 242 K CA 1.273 57.561 56.287 0.001 0.000 0.931 242 K CB -0.108 32.392 32.500 -0.000 0.000 0.714 242 K HN 0.193 nan 8.250 nan 0.000 0.440 243 I N -0.034 120.510 120.570 -0.043 0.000 2.252 243 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 243 I C 2.200 178.243 176.117 -0.123 0.000 1.102 243 I CA 1.070 62.333 61.300 -0.062 0.000 1.385 243 I CB -0.317 37.656 38.000 -0.044 0.000 1.064 243 I HN 0.154 nan 8.210 nan 0.000 0.414 244 A N 0.496 123.224 122.820 -0.154 0.000 1.933 244 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 244 A C 2.208 179.396 177.584 -0.660 0.000 1.175 244 A CA 1.686 53.497 52.037 -0.377 0.000 0.628 244 A CB -0.551 18.289 19.000 -0.267 0.000 0.814 244 A HN 0.448 nan 8.150 nan 0.000 0.444 245 E N -0.755 119.275 120.200 -0.284 0.000 2.106 245 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 245 E C 1.677 178.188 176.600 -0.148 0.000 0.984 245 E CA 1.125 57.463 56.400 -0.103 0.000 0.806 245 E CB -0.171 29.622 29.700 0.155 0.000 0.750 245 E HN 0.695 nan 8.360 nan 0.000 0.458 246 D N 0.105 120.429 120.400 -0.127 0.000 2.144 246 D HA -0.145 4.492 4.640 -0.003 0.000 0.199 246 D C 1.679 177.891 176.300 -0.147 0.000 0.984 246 D CA 0.728 54.669 54.000 -0.098 0.000 0.834 246 D CB 0.172 40.932 40.800 -0.067 0.000 0.955 246 D HN -0.005 nan 8.370 nan 0.000 0.465 247 L N -0.513 120.572 121.223 -0.230 0.000 2.095 247 L HA 0.247 4.585 4.340 -0.003 0.000 0.204 247 L C 2.417 179.101 176.870 -0.310 0.000 1.080 247 L CA 1.778 56.475 54.840 -0.238 0.000 0.759 247 L CB -0.888 41.033 42.059 -0.230 0.000 0.914 247 L HN 0.229 nan 8.230 nan 0.000 0.439 248 G N -2.317 106.130 108.800 -0.588 0.000 3.044 248 G HA2 0.482 4.439 3.960 -0.003 0.000 0.223 248 G HA3 0.482 4.439 3.960 -0.003 0.000 0.223 248 G C 0.583 175.269 174.900 -0.357 0.000 1.123 248 G CA 0.518 45.222 45.100 -0.660 0.000 0.765 248 G HN 0.649 nan 8.290 nan 0.000 0.546 249 G N 0.110 108.795 108.800 -0.190 0.000 2.462 249 G HA2 0.064 4.022 3.960 -0.003 0.000 0.685 249 G HA3 0.064 4.022 3.960 -0.003 0.000 0.685 249 G C -3.012 172.108 174.900 0.366 0.000 1.295 249 G CA -0.540 44.620 45.100 0.100 0.000 0.941 249 G HN 0.201 nan 8.290 nan 0.000 0.554 250 P HA 0.196 nan 4.420 nan 0.000 0.266 250 P C -0.816 176.759 177.300 0.457 0.000 1.195 250 P CA 0.213 63.520 63.100 0.344 0.000 0.768 250 P CB 0.446 32.246 31.700 0.166 0.000 0.838 251 Y N 3.848 124.337 120.300 0.315 0.000 2.436 251 Y HA 0.179 4.727 4.550 -0.004 0.000 0.343 251 Y C 1.208 177.077 175.900 -0.051 0.000 1.008 251 Y CA -0.111 58.033 58.100 0.073 0.000 1.241 251 Y CB 0.380 38.946 38.460 0.177 0.000 1.153 251 Y HN 0.195 nan 8.280 nan 0.000 0.521 252 V N 3.150 122.658 119.914 -0.677 0.000 3.647 252 V HA 0.048 4.166 4.120 -0.003 0.000 0.279 252 V C 0.523 176.129 176.094 -0.813 0.000 1.314 252 V CA 0.112 62.013 62.300 -0.665 0.000 1.125 252 V CB -0.848 30.568 31.823 -0.677 0.000 0.907 252 V HN 0.828 nan 8.190 nan 0.000 0.434 253 W N 1.353 122.149 121.300 -0.841 0.000 3.256 253 W HA 0.634 5.292 4.660 -0.004 0.000 0.269 253 W C 1.883 178.312 176.519 -0.151 0.000 1.310 253 W CA 0.643 57.677 57.345 -0.518 0.000 1.673 253 W CB -0.152 28.938 29.460 -0.616 0.000 1.115 253 W HN 0.509 nan 8.180 nan 0.000 0.686 254 G N 0.683 109.560 108.800 0.129 0.000 4.026 254 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.309 254 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.309 254 G C 0.254 175.403 174.900 0.415 0.000 1.411 254 G CA 0.567 45.814 45.100 0.245 0.000 1.037 254 G HN 0.252 nan 8.290 nan 0.000 0.687 255 Q N -0.107 119.917 119.800 0.373 0.000 2.227 255 Q HA 0.691 5.029 4.340 -0.003 0.000 0.245 255 Q C -1.195 175.079 176.000 0.456 0.000 0.926 255 Q CA -0.679 55.333 55.803 0.348 0.000 0.895 255 Q CB 1.059 29.942 28.738 0.240 0.000 1.230 255 Q HN 0.724 nan 8.270 nan 0.000 0.450 256 Y N 2.707 123.128 120.300 0.201 0.000 2.681 256 Y HA 0.373 4.921 4.550 -0.004 0.000 0.347 256 Y C -1.493 174.476 175.900 0.115 0.000 1.029 256 Y CA -0.853 57.322 58.100 0.125 0.000 1.279 256 Y CB 0.635 39.031 38.460 -0.107 0.000 1.096 256 Y HN 0.668 nan 8.280 nan 0.000 0.580 257 D N 3.679 123.947 120.400 -0.219 0.000 2.332 257 D HA 0.550 5.188 4.640 -0.003 0.000 0.252 257 D C -0.819 175.330 176.300 -0.252 0.000 1.050 257 D CA -0.087 53.868 54.000 -0.075 0.000 0.970 257 D CB 1.836 42.743 40.800 0.179 0.000 1.141 257 D HN 0.502 nan 8.370 nan 0.000 0.485 258 L N 0.995 122.192 121.223 -0.044 0.000 2.362 258 L HA 0.526 4.864 4.340 -0.003 0.000 0.271 258 L C -1.119 175.770 176.870 0.030 0.000 1.002 258 L CA -1.112 53.669 54.840 -0.098 0.000 0.818 258 L CB 1.893 43.882 42.059 -0.117 0.000 1.298 258 L HN 0.114 nan 8.230 nan 0.000 0.420 259 L N 3.462 124.619 121.223 -0.110 0.000 2.376 259 L HA 0.579 4.917 4.340 -0.003 0.000 0.275 259 L C -1.010 175.722 176.870 -0.230 0.000 0.987 259 L CA -0.327 54.412 54.840 -0.169 0.000 0.828 259 L CB 1.902 43.660 42.059 -0.502 0.000 1.249 259 L HN 0.250 nan 8.230 nan 0.000 0.409 260 V N 6.514 126.376 119.914 -0.086 0.000 2.348 260 V HA 0.367 4.485 4.120 -0.003 0.000 0.270 260 V C 0.534 176.537 176.094 -0.151 0.000 1.037 260 V CA -0.392 61.865 62.300 -0.071 0.000 0.872 260 V CB 0.840 32.725 31.823 0.103 0.000 1.002 260 V HN 0.696 nan 8.190 nan 0.000 0.464 261 L N 6.846 127.886 121.223 -0.305 0.000 2.479 261 L HA 0.450 4.788 4.340 -0.003 0.000 0.249 261 L C -2.019 174.700 176.870 -0.251 0.000 1.178 261 L CA -1.598 53.020 54.840 -0.370 0.000 0.811 261 L CB 0.433 42.056 42.059 -0.727 0.000 1.187 261 L HN 0.406 nan 8.230 nan 0.000 0.480 262 P HA 0.098 nan 4.420 nan 0.000 0.273 262 P C -2.172 175.108 177.300 -0.034 0.000 1.250 262 P CA -0.996 61.989 63.100 -0.191 0.000 0.793 262 P CB -0.000 31.564 31.700 -0.227 0.000 1.011 263 P HA -0.180 nan 4.420 nan 0.000 0.218 263 P C 1.105 178.481 177.300 0.126 0.000 1.146 263 P CA 1.605 64.752 63.100 0.080 0.000 0.813 263 P CB -0.362 31.385 31.700 0.078 0.000 0.778 264 S N -2.221 113.588 115.700 0.181 0.000 2.607 264 S HA -0.040 4.428 4.470 -0.003 0.000 0.224 264 S C 0.551 175.323 174.600 0.286 0.000 0.969 264 S CA -0.425 57.922 58.200 0.245 0.000 0.927 264 S CB -1.349 62.043 63.200 0.321 0.000 0.772 264 S HN -0.042 nan 8.310 nan 0.000 0.533 265 F N 4.970 124.932 119.950 0.020 0.000 2.623 265 F HA 0.206 4.731 4.527 -0.002 0.000 0.383 265 F C -1.314 174.434 175.800 -0.086 0.000 1.077 265 F CA -2.281 55.655 58.000 -0.107 0.000 1.268 265 F CB 0.701 39.541 39.000 -0.268 0.000 1.053 265 F HN 0.026 nan 8.300 nan 0.000 0.571 266 P HA -0.106 nan 4.420 nan 0.000 0.229 266 P C -0.708 176.026 177.300 -0.944 0.000 1.160 266 P CA 1.402 64.020 63.100 -0.802 0.000 0.777 266 P CB 0.091 31.213 31.700 -0.964 0.000 0.814 267 Y N -1.706 118.085 120.300 -0.848 0.000 2.621 267 Y HA 0.561 5.108 4.550 -0.004 0.000 0.334 267 Y C 2.197 178.044 175.900 -0.089 0.000 1.074 267 Y CA -0.708 57.144 58.100 -0.414 0.000 1.149 267 Y CB 0.447 38.704 38.460 -0.337 0.000 1.302 267 Y HN -0.318 nan 8.280 nan 0.000 0.501 268 G N -0.183 108.681 108.800 0.108 0.000 2.408 268 G HA2 0.305 4.263 3.960 -0.003 0.000 0.217 268 G HA3 0.305 4.263 3.960 -0.003 0.000 0.217 268 G C 0.358 175.416 174.900 0.263 0.000 1.150 268 G CA 0.900 46.061 45.100 0.102 0.000 0.776 268 G HN 0.926 nan 8.290 nan 0.000 0.542 269 G N -1.762 107.252 108.800 0.355 0.000 2.646 269 G HA2 0.517 4.475 3.960 -0.003 0.000 0.291 269 G HA3 0.517 4.475 3.960 -0.003 0.000 0.291 269 G C -1.870 173.267 174.900 0.396 0.000 1.445 269 G CA -0.671 44.659 45.100 0.383 0.000 0.814 269 G HN 0.262 nan 8.290 nan 0.000 0.495 270 M N 1.391 121.183 119.600 0.320 0.000 2.271 270 M HA 0.336 4.814 4.480 -0.003 0.000 0.285 270 M C 0.104 176.433 176.300 0.048 0.000 1.059 270 M CA -1.174 54.207 55.300 0.135 0.000 0.940 270 M CB 2.156 34.841 32.600 0.142 0.000 1.636 270 M HN 0.542 nan 8.290 nan 0.000 0.460 271 Q N 2.229 122.030 119.800 0.000 0.000 2.380 271 Q HA 0.108 4.446 4.340 -0.003 0.000 0.254 271 Q C -1.104 174.811 176.000 -0.143 0.000 0.927 271 Q CA 0.257 56.052 55.803 -0.015 0.000 0.950 271 Q CB -1.331 27.379 28.738 -0.047 0.000 1.206 271 Q HN 0.786 nan 8.270 nan 0.000 0.414 272 N N 3.898 122.480 118.700 -0.196 0.000 2.447 272 N HA 0.090 4.827 4.740 -0.003 0.000 0.263 272 N C -2.448 172.913 175.510 -0.248 0.000 1.226 272 N CA -0.858 52.028 53.050 -0.274 0.000 0.906 272 N CB 0.431 38.671 38.487 -0.412 0.000 1.060 272 N HN 0.312 nan 8.380 nan 0.000 0.468 273 P HA -0.132 nan 4.420 nan 0.000 0.264 273 P C 0.106 177.299 177.300 -0.179 0.000 1.183 273 P CA 0.062 62.875 63.100 -0.478 0.000 0.763 273 P CB 0.490 31.748 31.700 -0.736 0.000 0.807 274 C N 0.629 119.889 119.300 -0.066 0.000 5.678 274 C HA -0.209 4.249 4.460 -0.003 0.000 0.302 274 C C 0.551 175.524 174.990 -0.028 0.000 2.210 274 C CA 0.864 59.921 59.018 0.065 0.000 1.973 274 C CB -2.432 25.363 27.740 0.092 0.000 2.925 274 C HN 0.677 nan 8.230 nan 0.000 0.410 275 L N 1.230 122.401 121.223 -0.086 0.000 2.534 275 L HA 0.463 4.801 4.340 -0.003 0.000 0.259 275 L C 0.039 176.901 176.870 -0.013 0.000 1.108 275 L CA 0.391 55.184 54.840 -0.078 0.000 0.905 275 L CB 0.760 42.813 42.059 -0.010 0.000 1.138 275 L HN 0.175 nan 8.230 nan 0.000 0.475 276 T N 3.732 118.184 114.554 -0.170 0.000 2.888 276 T HA 0.299 4.647 4.350 -0.003 0.000 0.301 276 T C -0.225 174.536 174.700 0.102 0.000 1.001 276 T CA 0.638 62.721 62.100 -0.028 0.000 1.147 276 T CB -0.056 68.778 68.868 -0.056 0.000 0.931 276 T HN 0.151 nan 8.240 nan 0.000 0.541 277 F N 3.461 123.279 119.950 -0.220 0.000 2.404 277 F HA 0.527 5.052 4.527 -0.003 0.000 0.345 277 F C 0.490 176.062 175.800 -0.380 0.000 1.110 277 F CA -1.372 56.376 58.000 -0.421 0.000 1.130 277 F CB 0.957 39.583 39.000 -0.624 0.000 1.129 277 F HN 0.281 nan 8.300 nan 0.000 0.500 278 V N -0.203 119.536 119.914 -0.292 0.000 2.962 278 V HA 0.645 4.763 4.120 -0.003 0.000 0.313 278 V C -0.255 175.773 176.094 -0.110 0.000 1.099 278 V CA -0.859 61.365 62.300 -0.128 0.000 0.971 278 V CB 1.363 33.086 31.823 -0.165 0.000 1.028 278 V HN 0.720 nan 8.190 nan 0.000 0.430 279 T N 3.600 118.228 114.554 0.124 0.000 2.919 279 T HA 0.392 4.739 4.350 -0.003 0.000 0.302 279 T C -1.127 173.652 174.700 0.131 0.000 1.031 279 T CA -0.840 61.358 62.100 0.164 0.000 1.127 279 T CB 1.214 70.193 68.868 0.184 0.000 0.952 279 T HN 0.845 nan 8.240 nan 0.000 0.540 280 P HA 0.008 nan 4.420 nan 0.000 0.237 280 P C 1.186 178.574 177.300 0.146 0.000 1.178 280 P CA 0.639 63.811 63.100 0.122 0.000 0.766 280 P CB -0.341 31.400 31.700 0.068 0.000 0.876 281 T N -3.266 111.386 114.554 0.164 0.000 3.163 281 T HA 0.041 4.389 4.350 -0.003 0.000 0.260 281 T C 1.617 176.443 174.700 0.210 0.000 1.156 281 T CA 0.340 62.558 62.100 0.197 0.000 1.072 281 T CB -0.994 68.053 68.868 0.300 0.000 0.937 281 T HN 0.080 nan 8.240 nan 0.000 0.528 282 L N -0.087 121.271 121.223 0.226 0.000 2.509 282 L HA 0.330 4.668 4.340 -0.003 0.000 0.222 282 L C 1.060 178.050 176.870 0.200 0.000 1.123 282 L CA 0.188 55.186 54.840 0.263 0.000 0.856 282 L CB -0.248 42.052 42.059 0.402 0.000 0.985 282 L HN 0.298 nan 8.230 nan 0.000 0.456 283 L N 1.022 122.330 121.223 0.142 0.000 2.416 283 L HA 0.100 4.438 4.340 -0.003 0.000 0.243 283 L C 1.651 178.545 176.870 0.041 0.000 1.373 283 L CA -0.399 54.466 54.840 0.041 0.000 1.227 283 L CB -0.077 42.000 42.059 0.029 0.000 1.428 283 L HN 0.112 nan 8.230 nan 0.000 0.425 284 A N 0.837 123.687 122.820 0.050 0.000 2.119 284 A HA 0.231 4.549 4.320 -0.003 0.000 0.216 284 A C 1.929 179.530 177.584 0.029 0.000 1.152 284 A CA 0.949 53.010 52.037 0.039 0.000 0.708 284 A CB -0.125 18.898 19.000 0.039 0.000 0.805 284 A HN 0.791 nan 8.150 nan 0.000 0.460 285 G N -0.093 108.731 108.800 0.039 0.000 2.213 285 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.236 285 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.236 285 G C 0.275 175.256 174.900 0.134 0.000 0.991 285 G CA 0.879 46.010 45.100 0.052 0.000 0.629 285 G HN 0.927 nan 8.290 nan 0.000 0.517 286 D N -0.331 120.140 120.400 0.119 0.000 2.582 286 D HA 0.264 4.902 4.640 -0.003 0.000 0.246 286 D C 1.000 177.355 176.300 0.092 0.000 1.334 286 D CA 0.311 54.396 54.000 0.142 0.000 0.805 286 D CB -0.372 40.467 40.800 0.065 0.000 1.087 286 D HN 0.503 nan 8.370 nan 0.000 0.499 287 K N -0.180 120.257 120.400 0.061 0.000 3.349 287 K HA -0.240 4.078 4.320 -0.003 0.000 0.310 287 K C 1.176 177.834 176.600 0.097 0.000 1.267 287 K CA 1.091 57.402 56.287 0.041 0.000 0.920 287 K CB -2.304 30.186 32.500 -0.016 0.000 1.240 287 K HN 0.350 nan 8.250 nan 0.000 0.453 288 S N 0.368 116.106 115.700 0.063 0.000 2.474 288 S HA -0.051 4.417 4.470 -0.003 0.000 0.235 288 S C 1.305 175.979 174.600 0.124 0.000 0.997 288 S CA 0.702 58.925 58.200 0.038 0.000 0.949 288 S CB -0.069 63.036 63.200 -0.159 0.000 0.766 288 S HN 0.422 nan 8.310 nan 0.000 0.517 289 L N 2.367 123.683 121.223 0.153 0.000 2.872 289 L HA 0.288 4.626 4.340 -0.003 0.000 0.245 289 L C 1.894 178.920 176.870 0.260 0.000 1.211 289 L CA 0.228 55.189 54.840 0.201 0.000 1.013 289 L CB -0.169 42.002 42.059 0.186 0.000 1.326 289 L HN 0.418 nan 8.230 nan 0.000 0.525 290 S N -0.554 115.315 115.700 0.281 0.000 2.547 290 S HA -0.147 4.321 4.470 -0.003 0.000 0.235 290 S C 1.684 176.456 174.600 0.286 0.000 0.980 290 S CA 0.817 59.204 58.200 0.312 0.000 0.941 290 S CB -0.464 62.922 63.200 0.310 0.000 0.763 290 S HN 0.674 nan 8.310 nan 0.000 0.532 291 N N 1.831 120.696 118.700 0.275 0.000 2.381 291 N HA -0.081 4.657 4.740 -0.003 0.000 0.182 291 N C 1.439 177.085 175.510 0.227 0.000 1.025 291 N CA 1.155 54.355 53.050 0.249 0.000 0.888 291 N CB -0.634 37.981 38.487 0.213 0.000 0.965 291 N HN 0.430 nan 8.380 nan 0.000 0.438 292 V N 1.378 121.417 119.914 0.208 0.000 2.548 292 V HA -0.116 4.002 4.120 -0.003 0.000 0.249 292 V C 2.481 178.713 176.094 0.230 0.000 1.055 292 V CA 0.813 63.229 62.300 0.192 0.000 1.065 292 V CB -0.352 31.560 31.823 0.148 0.000 0.681 292 V HN 0.208 nan 8.190 nan 0.000 0.462 293 I N 0.795 121.485 120.570 0.200 0.000 2.353 293 I HA -0.123 4.045 4.170 -0.003 0.000 0.248 293 I C 2.712 178.953 176.117 0.206 0.000 1.119 293 I CA 1.711 63.117 61.300 0.177 0.000 1.417 293 I CB -1.644 36.444 38.000 0.148 0.000 1.078 293 I HN 0.295 nan 8.210 nan 0.000 0.421 294 A N 0.114 123.060 122.820 0.209 0.000 1.940 294 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 294 A C 2.289 179.986 177.584 0.189 0.000 1.176 294 A CA 2.075 54.219 52.037 0.178 0.000 0.631 294 A CB -1.043 18.072 19.000 0.191 0.000 0.814 294 A HN 0.539 nan 8.150 nan 0.000 0.446 295 H N -0.372 118.782 119.070 0.140 0.000 2.299 295 H HA -0.064 4.490 4.556 -0.004 0.000 0.302 295 H C 1.999 177.426 175.328 0.164 0.000 1.078 295 H CA 1.796 57.921 56.048 0.127 0.000 1.323 295 H CB 0.090 29.948 29.762 0.160 0.000 1.381 295 H HN 0.357 nan 8.280 nan 0.000 0.498 296 E N 0.446 120.871 120.200 0.376 0.000 2.110 296 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 296 E C 2.531 179.315 176.600 0.306 0.000 0.988 296 E CA 0.956 57.595 56.400 0.399 0.000 0.804 296 E CB -0.218 29.710 29.700 0.380 0.000 0.745 296 E HN 0.606 nan 8.360 nan 0.000 0.458 297 I N 1.089 121.777 120.570 0.197 0.000 2.226 297 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 297 I C 2.271 178.546 176.117 0.263 0.000 1.100 297 I CA 0.982 62.304 61.300 0.038 0.000 1.374 297 I CB -0.187 37.746 38.000 -0.112 0.000 1.057 297 I HN -0.032 nan 8.210 nan 0.000 0.413 298 S N -0.573 115.246 115.700 0.198 0.000 2.383 298 S HA -0.216 4.252 4.470 -0.003 0.000 0.229 298 S C 1.924 176.701 174.600 0.295 0.000 1.030 298 S CA 1.023 59.369 58.200 0.243 0.000 1.002 298 S CB -0.498 62.713 63.200 0.018 0.000 0.829 298 S HN 0.441 nan 8.310 nan 0.000 0.467 299 H N 1.536 120.694 119.070 0.147 0.000 2.489 299 H HA 0.028 4.582 4.556 -0.004 0.000 0.295 299 H C 2.178 177.549 175.328 0.071 0.000 1.082 299 H CA 1.122 57.225 56.048 0.093 0.000 1.295 299 H CB -0.417 29.375 29.762 0.049 0.000 1.380 299 H HN 0.318 nan 8.280 nan 0.000 0.548 300 S N -0.470 115.335 115.700 0.174 0.000 2.465 300 S HA -0.149 4.319 4.470 -0.003 0.000 0.241 300 S C 1.550 176.052 174.600 -0.163 0.000 1.000 300 S CA 0.692 58.800 58.200 -0.152 0.000 0.964 300 S CB 0.021 63.079 63.200 -0.237 0.000 0.763 300 S HN 0.539 nan 8.310 nan 0.000 0.512 301 W N 0.918 122.328 121.300 0.183 0.000 3.434 301 W HA 0.140 4.798 4.660 -0.004 0.000 0.238 301 W C 0.655 177.208 176.519 0.057 0.000 0.910 301 W CA 0.274 57.685 57.345 0.110 0.000 2.222 301 W CB -1.068 28.439 29.460 0.078 0.000 1.131 301 W HN 0.137 nan 8.180 nan 0.000 0.636 302 T N -0.176 114.583 114.554 0.341 0.000 2.863 302 T HA 0.539 4.887 4.350 -0.003 0.000 0.299 302 T C 0.672 175.517 174.700 0.241 0.000 0.973 302 T CA 0.717 62.947 62.100 0.216 0.000 0.994 302 T CB 0.581 69.589 68.868 0.232 0.000 0.961 302 T HN 0.426 nan 8.240 nan 0.000 0.552 303 G N 4.213 113.118 108.800 0.176 0.000 3.330 303 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.197 303 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.197 303 G C 0.973 175.953 174.900 0.133 0.000 1.284 303 G CA -0.128 45.097 45.100 0.208 0.000 0.921 303 G HN 0.534 nan 8.290 nan 0.000 0.466 304 N N 0.476 119.230 118.700 0.091 0.000 2.368 304 N HA 0.299 5.037 4.740 -0.003 0.000 0.176 304 N C 2.135 177.755 175.510 0.182 0.000 1.021 304 N CA 0.934 53.998 53.050 0.023 0.000 0.888 304 N CB 0.077 38.415 38.487 -0.248 0.000 0.995 304 N HN 0.473 nan 8.380 nan 0.000 0.437 305 L N -0.420 120.869 121.223 0.109 0.000 2.262 305 L HA 0.220 4.558 4.340 -0.003 0.000 0.197 305 L C 0.420 177.204 176.870 -0.144 0.000 1.073 305 L CA 0.248 55.032 54.840 -0.093 0.000 0.800 305 L CB 0.303 42.218 42.059 -0.239 0.000 0.987 305 L HN -0.062 nan 8.230 nan 0.000 0.470 306 V N 0.767 120.609 119.914 -0.120 0.000 2.350 306 V HA 0.365 4.483 4.120 -0.003 0.000 0.276 306 V C -0.534 175.504 176.094 -0.092 0.000 1.028 306 V CA -0.080 62.118 62.300 -0.170 0.000 0.860 306 V CB 1.347 32.957 31.823 -0.355 0.000 0.990 306 V HN 0.165 nan 8.190 nan 0.000 0.453 307 T N 7.017 121.521 114.554 -0.084 0.000 2.856 307 T HA 0.400 4.748 4.350 -0.003 0.000 0.283 307 T C -0.213 174.421 174.700 -0.109 0.000 1.008 307 T CA -0.592 61.483 62.100 -0.042 0.000 0.997 307 T CB 0.956 69.829 68.868 0.008 0.000 0.992 307 T HN 0.901 nan 8.240 nan 0.000 0.454 308 N N 2.221 120.848 118.700 -0.123 0.000 2.483 308 N HA 0.073 4.811 4.740 -0.003 0.000 0.264 308 N C 0.902 176.277 175.510 -0.225 0.000 1.197 308 N CA -0.547 52.398 53.050 -0.175 0.000 0.927 308 N CB 1.360 39.762 38.487 -0.142 0.000 1.065 308 N HN 0.538 nan 8.380 nan 0.000 0.461 309 K N 0.733 121.027 120.400 -0.177 0.000 2.097 309 K HA -0.112 4.206 4.320 -0.003 0.000 0.206 309 K C 0.570 177.064 176.600 -0.177 0.000 1.049 309 K CA 1.436 57.631 56.287 -0.152 0.000 0.933 309 K CB 0.016 32.441 32.500 -0.124 0.000 0.717 309 K HN 0.875 nan 8.250 nan 0.000 0.442 310 T N -5.336 109.132 114.554 -0.143 0.000 2.841 310 T HA 0.203 4.550 4.350 -0.003 0.000 0.296 310 T C 0.000 174.520 174.700 -0.300 0.000 1.166 310 T CA -0.925 61.039 62.100 -0.228 0.000 1.007 310 T CB 0.249 69.127 68.868 0.017 0.000 1.253 310 T HN 0.260 nan 8.240 nan 0.000 0.511 311 W N 0.298 121.619 121.300 0.034 0.000 2.611 311 W HA 0.108 4.765 4.660 -0.006 0.000 0.251 311 W C 1.269 177.792 176.519 0.005 0.000 1.265 311 W CA 0.138 57.473 57.345 -0.017 0.000 1.295 311 W CB -0.228 29.149 29.460 -0.139 0.000 1.129 311 W HN 0.712 nan 8.180 nan 0.000 0.630 312 D N -1.407 119.045 120.400 0.086 0.000 2.264 312 D HA -0.134 4.504 4.640 -0.003 0.000 0.208 312 D C 1.383 177.580 176.300 -0.172 0.000 0.966 312 D CA 1.252 55.208 54.000 -0.074 0.000 0.864 312 D CB -0.336 40.316 40.800 -0.246 0.000 0.933 312 D HN 0.312 nan 8.370 nan 0.000 0.499 313 H N -0.912 118.273 119.070 0.192 0.000 2.507 313 H HA 0.070 4.624 4.556 -0.002 0.000 0.294 313 H C 1.090 176.488 175.328 0.116 0.000 1.064 313 H CA -0.371 55.781 56.048 0.173 0.000 1.138 313 H CB -0.221 29.563 29.762 0.036 0.000 1.515 313 H HN 0.077 nan 8.280 nan 0.000 0.547 314 F N 2.263 122.291 119.950 0.129 0.000 2.192 314 F HA -0.277 4.248 4.527 -0.003 0.000 0.301 314 F C 2.371 178.218 175.800 0.079 0.000 1.079 314 F CA 1.328 59.409 58.000 0.134 0.000 1.303 314 F CB -0.272 38.877 39.000 0.249 0.000 1.024 314 F HN 0.389 nan 8.300 nan 0.000 0.494 315 W N 0.770 122.076 121.300 0.010 0.000 2.350 315 W HA -0.222 4.436 4.660 -0.004 0.000 0.289 315 W C 1.577 178.032 176.519 -0.106 0.000 1.215 315 W CA 1.135 58.408 57.345 -0.120 0.000 1.236 315 W CB -1.490 27.945 29.460 -0.042 0.000 1.130 315 W HN 0.137 nan 8.180 nan 0.000 0.541 316 L N 1.427 122.013 121.223 -1.062 0.000 2.012 316 L HA -0.285 4.053 4.340 -0.003 0.000 0.210 316 L C 2.536 179.202 176.870 -0.340 0.000 1.073 316 L CA 2.032 56.270 54.840 -1.003 0.000 0.748 316 L CB -1.135 40.474 42.059 -0.749 0.000 0.891 316 L HN -0.008 nan 8.230 nan 0.000 0.431 317 N N -0.433 118.107 118.700 -0.266 0.000 2.084 317 N HA -0.162 4.576 4.740 -0.003 0.000 0.190 317 N C 1.830 177.265 175.510 -0.126 0.000 1.030 317 N CA 1.180 54.163 53.050 -0.111 0.000 0.849 317 N CB -0.070 38.365 38.487 -0.087 0.000 1.012 317 N HN 0.279 nan 8.380 nan 0.000 0.423 318 E N -0.417 119.550 120.200 -0.389 0.000 2.086 318 E HA 0.077 4.425 4.350 -0.003 0.000 0.190 318 E C 2.087 178.631 176.600 -0.093 0.000 0.975 318 E CA 0.729 56.886 56.400 -0.405 0.000 0.813 318 E CB -0.699 28.322 29.700 -1.131 0.000 0.768 318 E HN 0.375 nan 8.360 nan 0.000 0.457 319 G N 1.108 109.918 108.800 0.017 0.000 2.446 319 G HA2 -0.281 3.676 3.960 -0.003 0.000 0.217 319 G HA3 -0.281 3.676 3.960 -0.003 0.000 0.217 319 G C 1.261 176.250 174.900 0.148 0.000 1.168 319 G CA 1.175 46.386 45.100 0.185 0.000 0.771 319 G HN 0.314 nan 8.290 nan 0.000 0.551 320 H N -0.192 118.935 119.070 0.094 0.000 2.423 320 H HA 0.036 4.590 4.556 -0.004 0.000 0.297 320 H C 2.882 178.330 175.328 0.201 0.000 1.075 320 H CA 1.669 57.821 56.048 0.172 0.000 1.342 320 H CB -0.104 29.714 29.762 0.093 0.000 1.395 320 H HN 0.290 nan 8.280 nan 0.000 0.530 321 T N -0.360 114.270 114.554 0.126 0.000 2.812 321 T HA -0.098 4.250 4.350 -0.003 0.000 0.264 321 T C 2.272 176.980 174.700 0.013 0.000 1.042 321 T CA 1.132 63.163 62.100 -0.116 0.000 1.140 321 T CB -0.313 68.129 68.868 -0.710 0.000 0.870 321 T HN 0.096 nan 8.240 nan 0.000 0.445 322 V N 0.555 120.592 119.914 0.205 0.000 2.407 322 V HA -0.162 3.956 4.120 -0.003 0.000 0.248 322 V C 1.998 178.301 176.094 0.349 0.000 1.055 322 V CA 1.502 63.989 62.300 0.313 0.000 1.049 322 V CB -0.701 31.332 31.823 0.349 0.000 0.662 322 V HN 0.493 nan 8.190 nan 0.000 0.455 323 Y N 0.462 121.015 120.300 0.422 0.000 2.114 323 Y HA -0.219 4.329 4.550 -0.003 0.000 0.284 323 Y C 2.249 178.369 175.900 0.367 0.000 1.143 323 Y CA 1.756 60.148 58.100 0.487 0.000 1.135 323 Y CB -0.224 38.450 38.460 0.357 0.000 0.980 323 Y HN 0.120 nan 8.280 nan 0.000 0.499 324 L N 0.136 121.586 121.223 0.378 0.000 2.083 324 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 324 L C 2.579 179.532 176.870 0.138 0.000 1.083 324 L CA 1.808 56.794 54.840 0.243 0.000 0.752 324 L CB -0.686 41.484 42.059 0.185 0.000 0.899 324 L HN 0.358 nan 8.230 nan 0.000 0.433 325 E N 0.830 121.101 120.200 0.118 0.000 2.049 325 E HA -0.271 4.077 4.350 -0.003 0.000 0.198 325 E C 2.284 178.927 176.600 0.072 0.000 1.007 325 E CA 1.498 57.964 56.400 0.111 0.000 0.809 325 E CB 0.015 29.818 29.700 0.172 0.000 0.749 325 E HN 0.415 nan 8.360 nan 0.000 0.450 326 R N -0.737 119.753 120.500 -0.016 0.000 2.189 326 R HA -0.086 4.252 4.340 -0.003 0.000 0.223 326 R C 2.424 178.655 176.300 -0.116 0.000 1.092 326 R CA 0.938 56.964 56.100 -0.124 0.000 0.989 326 R CB -0.260 29.861 30.300 -0.297 0.000 0.876 326 R HN 0.371 nan 8.270 nan 0.000 0.457 327 H N 0.518 119.555 119.070 -0.054 0.000 2.395 327 H HA 0.034 4.588 4.556 -0.004 0.000 0.299 327 H C 2.117 177.458 175.328 0.021 0.000 1.070 327 H CA 1.075 57.103 56.048 -0.034 0.000 1.356 327 H CB 0.124 29.840 29.762 -0.077 0.000 1.401 327 H HN 0.152 nan 8.280 nan 0.000 0.524 328 I N -0.348 120.310 120.570 0.146 0.000 2.226 328 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 328 I C 2.594 178.789 176.117 0.129 0.000 1.100 328 I CA 0.813 62.175 61.300 0.103 0.000 1.374 328 I CB -0.205 37.848 38.000 0.088 0.000 1.057 328 I HN 0.203 nan 8.210 nan 0.000 0.413 329 C N 0.815 120.238 119.300 0.206 0.000 2.440 329 C HA -0.068 4.390 4.460 -0.003 0.000 0.278 329 C C 2.967 178.199 174.990 0.403 0.000 1.295 329 C CA 1.001 60.258 59.018 0.398 0.000 1.738 329 C CB -1.646 26.352 27.740 0.430 0.000 1.987 329 C HN 0.674 nan 8.230 nan 0.000 0.492 330 G N 0.024 108.974 108.800 0.250 0.000 2.418 330 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.217 330 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.217 330 G C 1.860 176.866 174.900 0.176 0.000 1.158 330 G CA 0.385 45.628 45.100 0.239 0.000 0.771 330 G HN 0.456 nan 8.290 nan 0.000 0.545 331 R N -0.647 119.922 120.500 0.116 0.000 2.081 331 R HA 0.038 4.376 4.340 -0.003 0.000 0.235 331 R C 2.468 178.724 176.300 -0.073 0.000 1.131 331 R CA 0.652 56.774 56.100 0.037 0.000 0.960 331 R CB -0.656 29.656 30.300 0.020 0.000 0.856 331 R HN 0.295 nan 8.270 nan 0.000 0.436 332 L N -0.745 120.363 121.223 -0.193 0.000 2.156 332 L HA -0.039 4.298 4.340 -0.003 0.000 0.208 332 L C 1.240 177.609 176.870 -0.836 0.000 1.095 332 L CA 1.697 56.173 54.840 -0.606 0.000 0.770 332 L CB -0.272 41.226 42.059 -0.935 0.000 0.914 332 L HN 0.054 nan 8.230 nan 0.000 0.439 333 F N -1.362 118.612 119.950 0.039 0.000 2.798 333 F HA 0.579 5.104 4.527 -0.004 0.000 0.328 333 F C 0.968 176.787 175.800 0.032 0.000 1.098 333 F CA 0.011 57.980 58.000 -0.053 0.000 1.172 333 F CB 0.082 38.886 39.000 -0.328 0.000 1.072 333 F HN -0.023 nan 8.300 nan 0.000 0.555 334 G N 1.022 109.956 108.800 0.224 0.000 2.640 334 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.686 334 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.686 334 G C 0.064 175.122 174.900 0.263 0.000 1.229 334 G CA -0.352 44.872 45.100 0.206 0.000 0.796 334 G HN 0.073 nan 8.290 nan 0.000 0.654 335 E N 0.416 120.744 120.200 0.215 0.000 2.110 335 E HA -0.058 4.290 4.350 -0.003 0.000 0.193 335 E C 2.281 179.061 176.600 0.300 0.000 0.988 335 E CA 2.135 58.688 56.400 0.255 0.000 0.804 335 E CB -0.093 29.729 29.700 0.203 0.000 0.745 335 E HN 0.597 nan 8.360 nan 0.000 0.458 336 K N -0.856 119.680 120.400 0.227 0.000 2.147 336 K HA -0.128 4.189 4.320 -0.003 0.000 0.205 336 K C 1.890 178.689 176.600 0.332 0.000 1.049 336 K CA 1.117 57.541 56.287 0.228 0.000 0.936 336 K CB -0.263 32.330 32.500 0.155 0.000 0.722 336 K HN 0.180 nan 8.250 nan 0.000 0.446 337 F N 1.884 121.931 119.950 0.162 0.000 2.206 337 F HA -0.057 4.469 4.527 -0.003 0.000 0.298 337 F C 2.373 178.297 175.800 0.207 0.000 1.090 337 F CA 1.053 59.138 58.000 0.141 0.000 1.323 337 F CB -0.098 38.950 39.000 0.080 0.000 1.028 337 F HN -0.164 nan 8.300 nan 0.000 0.492 338 R N -0.766 119.825 120.500 0.153 0.000 2.081 338 R HA -0.187 4.151 4.340 -0.003 0.000 0.235 338 R C 2.396 178.665 176.300 -0.051 0.000 1.131 338 R CA 1.875 57.962 56.100 -0.022 0.000 0.960 338 R CB -0.634 29.687 30.300 0.035 0.000 0.856 338 R HN 0.402 nan 8.270 nan 0.000 0.436 339 H N -1.028 118.095 119.070 0.088 0.000 2.389 339 H HA -0.160 4.394 4.556 -0.003 0.000 0.299 339 H C 1.921 177.333 175.328 0.140 0.000 1.081 339 H CA 1.741 57.901 56.048 0.186 0.000 1.345 339 H CB -0.197 29.728 29.762 0.272 0.000 1.393 339 H HN 0.254 nan 8.280 nan 0.000 0.520 340 F N 2.075 122.056 119.950 0.052 0.000 2.102 340 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 340 F C 2.020 177.701 175.800 -0.197 0.000 1.105 340 F CA 1.652 59.622 58.000 -0.050 0.000 1.239 340 F CB -0.447 38.526 39.000 -0.046 0.000 0.991 340 F HN 0.034 nan 8.300 nan 0.000 0.474 341 N N 0.006 118.532 118.700 -0.290 0.000 2.188 341 N HA -0.139 4.599 4.740 -0.003 0.000 0.184 341 N C 1.987 177.232 175.510 -0.442 0.000 1.018 341 N CA 0.818 53.603 53.050 -0.441 0.000 0.858 341 N CB -0.315 37.886 38.487 -0.477 0.000 0.989 341 N HN 0.410 nan 8.380 nan 0.000 0.426 342 A N 1.102 123.689 122.820 -0.389 0.000 1.902 342 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 342 A C 2.091 179.553 177.584 -0.202 0.000 1.181 342 A CA 0.979 52.800 52.037 -0.359 0.000 0.623 342 A CB -0.630 18.177 19.000 -0.321 0.000 0.818 342 A HN 0.244 nan 8.150 nan 0.000 0.443 343 L N 0.172 121.203 121.223 -0.320 0.000 2.093 343 L HA 0.029 4.367 4.340 -0.003 0.000 0.208 343 L C 2.335 178.973 176.870 -0.387 0.000 1.085 343 L CA 2.157 56.613 54.840 -0.641 0.000 0.755 343 L CB -1.078 40.685 42.059 -0.493 0.000 0.904 343 L HN 0.292 nan 8.230 nan 0.000 0.435 344 G N -0.974 107.568 108.800 -0.430 0.000 2.422 344 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.218 344 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.218 344 G C 1.531 176.299 174.900 -0.220 0.000 1.146 344 G CA 0.558 45.437 45.100 -0.368 0.000 0.769 344 G HN 0.580 nan 8.290 nan 0.000 0.547 345 G N -0.036 108.632 108.800 -0.220 0.000 2.442 345 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.219 345 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.219 345 G C 1.597 176.489 174.900 -0.014 0.000 1.141 345 G CA 0.884 45.900 45.100 -0.140 0.000 0.763 345 G HN 0.437 nan 8.290 nan 0.000 0.554 346 W N 2.003 123.218 121.300 -0.142 0.000 2.363 346 W HA -0.073 4.586 4.660 -0.002 0.000 0.296 346 W C 2.235 178.694 176.519 -0.099 0.000 1.212 346 W CA 1.467 58.767 57.345 -0.076 0.000 1.260 346 W CB -0.448 28.914 29.460 -0.163 0.000 1.131 346 W HN 0.225 nan 8.180 nan 0.000 0.530 347 G N 0.593 109.399 108.800 0.010 0.000 2.422 347 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.218 347 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.218 347 G C 1.360 176.183 174.900 -0.128 0.000 1.146 347 G CA 0.912 45.977 45.100 -0.058 0.000 0.769 347 G HN 0.221 nan 8.290 nan 0.000 0.547 348 E N -0.050 120.074 120.200 -0.126 0.000 2.152 348 E HA -0.039 4.309 4.350 -0.003 0.000 0.192 348 E C 2.445 178.955 176.600 -0.149 0.000 0.983 348 E CA 0.351 56.680 56.400 -0.119 0.000 0.818 348 E CB -0.238 29.401 29.700 -0.102 0.000 0.758 348 E HN 0.410 nan 8.360 nan 0.000 0.467 349 L N 1.467 122.561 121.223 -0.214 0.000 2.056 349 L HA -0.163 4.175 4.340 -0.003 0.000 0.207 349 L C 2.162 178.838 176.870 -0.324 0.000 1.078 349 L CA 1.681 56.357 54.840 -0.273 0.000 0.749 349 L CB -0.389 41.415 42.059 -0.425 0.000 0.901 349 L HN 0.016 nan 8.230 nan 0.000 0.433 350 Q N -0.571 118.990 119.800 -0.399 0.000 2.061 350 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 350 Q C 1.966 177.863 176.000 -0.171 0.000 0.984 350 Q CA 1.792 57.420 55.803 -0.291 0.000 0.846 350 Q CB -0.278 28.332 28.738 -0.212 0.000 0.902 350 Q HN 0.555 nan 8.270 nan 0.000 0.421 351 N N 0.093 118.703 118.700 -0.149 0.000 2.104 351 N HA -0.116 4.621 4.740 -0.003 0.000 0.190 351 N C 1.824 177.257 175.510 -0.129 0.000 1.024 351 N CA 1.441 54.417 53.050 -0.123 0.000 0.853 351 N CB -0.392 38.030 38.487 -0.109 0.000 1.008 351 N HN 0.058 nan 8.380 nan 0.000 0.424 352 S N 0.054 115.686 115.700 -0.114 0.000 2.368 352 S HA -0.027 4.441 4.470 -0.003 0.000 0.224 352 S C 2.193 176.797 174.600 0.008 0.000 1.029 352 S CA 0.636 58.788 58.200 -0.080 0.000 0.988 352 S CB -0.230 62.985 63.200 0.025 0.000 0.838 352 S HN 0.087 nan 8.310 nan 0.000 0.462 353 V N 1.789 121.700 119.914 -0.005 0.000 2.427 353 V HA -0.139 3.979 4.120 -0.003 0.000 0.248 353 V C 2.343 178.438 176.094 0.001 0.000 1.051 353 V CA 1.641 63.956 62.300 0.026 0.000 1.048 353 V CB -0.456 31.329 31.823 -0.063 0.000 0.666 353 V HN 0.406 nan 8.190 nan 0.000 0.456 354 K N -0.371 119.995 120.400 -0.057 0.000 2.097 354 K HA -0.143 4.175 4.320 -0.003 0.000 0.205 354 K C 2.146 178.697 176.600 -0.082 0.000 1.050 354 K CA 1.690 57.940 56.287 -0.062 0.000 0.938 354 K CB -0.150 32.304 32.500 -0.076 0.000 0.718 354 K HN 0.484 nan 8.250 nan 0.000 0.442 355 T N 0.226 114.693 114.554 -0.145 0.000 2.777 355 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 355 T C 1.321 175.868 174.700 -0.256 0.000 1.040 355 T CA 1.203 63.156 62.100 -0.246 0.000 1.141 355 T CB -0.194 68.431 68.868 -0.404 0.000 0.868 355 T HN 0.119 nan 8.240 nan 0.000 0.444 356 F N 1.202 121.063 119.950 -0.149 0.000 2.335 356 F HA 0.385 4.911 4.527 -0.003 0.000 0.296 356 F C 1.694 177.400 175.800 -0.158 0.000 1.091 356 F CA 0.416 58.247 58.000 -0.282 0.000 1.399 356 F CB -0.371 38.415 39.000 -0.357 0.000 1.067 356 F HN 0.335 nan 8.300 nan 0.000 0.520 357 G N 0.546 109.415 108.800 0.116 0.000 2.770 357 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.686 357 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.686 357 G C 0.461 175.418 174.900 0.094 0.000 1.180 357 G CA -0.245 44.905 45.100 0.083 0.000 0.767 357 G HN 0.379 nan 8.290 nan 0.000 0.646 358 E N -0.325 119.900 120.200 0.041 0.000 2.401 358 E HA -0.113 4.235 4.350 -0.003 0.000 0.199 358 E C 1.722 178.333 176.600 0.019 0.000 1.023 358 E CA 1.727 58.138 56.400 0.019 0.000 0.859 358 E CB -0.104 29.591 29.700 -0.009 0.000 0.780 358 E HN 0.938 nan 8.360 nan 0.000 0.523 359 T N -2.943 111.630 114.554 0.032 0.000 3.044 359 T HA 0.037 4.385 4.350 -0.003 0.000 0.260 359 T C 0.290 174.990 174.700 -0.001 0.000 1.019 359 T CA -0.401 61.703 62.100 0.006 0.000 0.921 359 T CB -0.388 68.474 68.868 -0.010 0.000 1.053 359 T HN 0.260 nan 8.240 nan 0.000 0.533 360 H N 2.925 121.959 119.070 -0.061 0.000 2.964 360 H HA 0.198 4.755 4.556 0.003 0.000 0.328 360 H C -1.662 173.574 175.328 -0.154 0.000 1.030 360 H CA -1.100 54.870 56.048 -0.131 0.000 1.445 360 H CB 1.104 30.793 29.762 -0.121 0.000 1.449 360 H HN -0.051 nan 8.280 nan 0.000 0.581 361 P HA -0.211 nan 4.420 nan 0.000 0.217 361 P C 0.710 178.088 177.300 0.129 0.000 1.148 361 P CA 1.142 64.148 63.100 -0.157 0.000 0.828 361 P CB 0.122 31.672 31.700 -0.250 0.000 0.783 362 F N -0.570 119.376 119.950 -0.007 0.000 2.699 362 F HA -0.009 4.518 4.527 0.000 0.000 0.298 362 F C 1.847 177.480 175.800 -0.279 0.000 1.154 362 F CA 1.065 58.924 58.000 -0.234 0.000 1.457 362 F CB -2.041 36.551 39.000 -0.681 0.000 1.106 362 F HN 0.067 nan 8.300 nan 0.000 0.585 363 T N -3.264 111.308 114.554 0.030 0.000 3.086 363 T HA 0.111 4.459 4.350 -0.003 0.000 0.250 363 T C 0.666 175.375 174.700 0.015 0.000 1.074 363 T CA -0.248 61.867 62.100 0.024 0.000 0.988 363 T CB -0.129 68.770 68.868 0.053 0.000 0.988 363 T HN -0.019 nan 8.240 nan 0.000 0.530 364 K N 0.604 121.024 120.400 0.034 0.000 2.185 364 K HA 0.359 4.677 4.320 -0.003 0.000 0.271 364 K C 0.755 177.357 176.600 0.004 0.000 1.013 364 K CA -0.606 55.693 56.287 0.020 0.000 0.943 364 K CB 1.355 33.893 32.500 0.064 0.000 0.998 364 K HN -0.052 nan 8.250 nan 0.000 0.468 365 L N 2.844 124.024 121.223 -0.071 0.000 2.027 365 L HA -0.049 4.289 4.340 -0.003 0.000 0.206 365 L C 0.269 177.099 176.870 -0.066 0.000 1.074 365 L CA 1.598 56.349 54.840 -0.147 0.000 0.745 365 L CB 0.407 42.222 42.059 -0.407 0.000 0.898 365 L HN 0.301 nan 8.230 nan 0.000 0.433 366 V N 1.693 121.575 119.914 -0.052 0.000 2.350 366 V HA 0.355 4.473 4.120 -0.003 0.000 0.276 366 V C -0.187 175.979 176.094 0.120 0.000 1.028 366 V CA -0.525 61.830 62.300 0.091 0.000 0.860 366 V CB 1.125 33.044 31.823 0.160 0.000 0.990 366 V HN 0.105 nan 8.190 nan 0.000 0.453 367 V N 1.516 121.485 119.914 0.092 0.000 2.850 367 V HA 0.685 4.803 4.120 -0.003 0.000 0.315 367 V C -0.367 175.766 176.094 0.066 0.000 1.064 367 V CA -0.756 61.598 62.300 0.090 0.000 0.979 367 V CB 2.085 33.947 31.823 0.065 0.000 1.039 367 V HN 0.725 nan 8.190 nan 0.000 0.452 368 D N 2.464 122.914 120.400 0.083 0.000 2.396 368 D HA 0.337 4.975 4.640 -0.003 0.000 0.225 368 D C 0.450 176.796 176.300 0.076 0.000 1.121 368 D CA -0.189 53.854 54.000 0.071 0.000 0.853 368 D CB 1.108 41.951 40.800 0.071 0.000 1.043 368 D HN 0.647 nan 8.370 nan 0.000 0.500 369 L N 2.880 124.141 121.223 0.064 0.000 2.627 369 L HA 0.108 4.446 4.340 -0.003 0.000 0.232 369 L C 0.685 177.615 176.870 0.101 0.000 1.150 369 L CA -0.001 54.875 54.840 0.060 0.000 0.917 369 L CB -0.221 41.864 42.059 0.044 0.000 1.104 369 L HN 0.263 nan 8.230 nan 0.000 0.445 370 T N 0.902 115.517 114.554 0.101 0.000 2.867 370 T HA -0.039 4.309 4.350 -0.003 0.000 0.297 370 T C 0.548 175.330 174.700 0.137 0.000 0.989 370 T CA 0.115 62.282 62.100 0.110 0.000 1.159 370 T CB 0.290 69.206 68.868 0.081 0.000 0.928 370 T HN 0.331 nan 8.240 nan 0.000 0.538 371 D N 0.227 120.741 120.400 0.190 0.000 3.079 371 D HA -0.147 4.490 4.640 -0.003 0.000 0.214 371 D C -0.227 176.234 176.300 0.269 0.000 1.145 371 D CA 0.752 54.896 54.000 0.241 0.000 0.958 371 D CB -0.656 40.231 40.800 0.145 0.000 1.117 371 D HN 0.388 nan 8.370 nan 0.000 0.416 372 I N 1.262 121.941 120.570 0.181 0.000 2.406 372 I HA 0.159 4.327 4.170 -0.003 0.000 0.290 372 I C 0.520 176.377 176.117 -0.433 0.000 0.999 372 I CA -0.813 60.467 61.300 -0.032 0.000 1.124 372 I CB 1.731 39.741 38.000 0.017 0.000 1.289 372 I HN -0.212 nan 8.210 nan 0.000 0.441 373 D N 8.930 128.791 120.400 -0.899 0.000 2.434 373 D HA 0.096 4.734 4.640 -0.003 0.000 0.252 373 D C -1.712 174.246 176.300 -0.571 0.000 1.185 373 D CA -1.520 51.738 54.000 -1.236 0.000 0.886 373 D CB 1.710 41.972 40.800 -0.898 0.000 1.148 373 D HN 0.202 nan 8.370 nan 0.000 0.483 374 P HA -0.110 nan 4.420 nan 0.000 0.218 374 P C 0.647 177.752 177.300 -0.325 0.000 1.148 374 P CA 0.809 63.661 63.100 -0.412 0.000 0.822 374 P CB 0.318 31.695 31.700 -0.539 0.000 0.784 375 D N -1.244 118.995 120.400 -0.268 0.000 2.219 375 D HA -0.076 4.562 4.640 -0.003 0.000 0.205 375 D C 1.887 178.146 176.300 -0.067 0.000 0.970 375 D CA 0.903 54.821 54.000 -0.136 0.000 0.851 375 D CB -0.318 40.441 40.800 -0.069 0.000 0.943 375 D HN 0.045 nan 8.370 nan 0.000 0.488 376 V N 0.996 120.841 119.914 -0.116 0.000 2.488 376 V HA -0.076 4.042 4.120 -0.003 0.000 0.246 376 V C 2.352 178.426 176.094 -0.035 0.000 1.046 376 V CA 1.499 63.791 62.300 -0.012 0.000 1.053 376 V CB -0.298 31.536 31.823 0.018 0.000 0.679 376 V HN 0.151 nan 8.190 nan 0.000 0.458 377 A N -1.439 121.143 122.820 -0.397 0.000 2.123 377 A HA -0.010 4.308 4.320 -0.003 0.000 0.214 377 A C 1.117 178.507 177.584 -0.323 0.000 1.152 377 A CA 0.014 51.484 52.037 -0.945 0.000 0.728 377 A CB -0.474 17.748 19.000 -1.297 0.000 0.814 377 A HN 0.537 nan 8.150 nan 0.000 0.464 378 Y N 2.250 122.429 120.300 -0.201 0.000 2.805 378 Y HA 0.259 4.806 4.550 -0.004 0.000 0.331 378 Y C 0.696 176.684 175.900 0.148 0.000 1.241 378 Y CA 0.618 58.705 58.100 -0.022 0.000 1.546 378 Y CB 0.290 38.730 38.460 -0.033 0.000 1.248 378 Y HN 0.393 nan 8.280 nan 0.000 0.559 379 S N 1.389 116.839 115.700 -0.416 0.000 2.724 379 S HA 0.287 4.755 4.470 -0.003 0.000 0.278 379 S C 0.038 174.518 174.600 -0.200 0.000 1.190 379 S CA -0.385 57.709 58.200 -0.176 0.000 0.860 379 S CB 0.916 64.300 63.200 0.307 0.000 1.206 379 S HN 0.441 nan 8.310 nan 0.000 0.507 380 S N 0.277 115.929 115.700 -0.081 0.000 2.561 380 S HA 0.054 4.522 4.470 -0.003 0.000 0.225 380 S C 1.720 176.413 174.600 0.155 0.000 0.977 380 S CA 0.641 58.811 58.200 -0.050 0.000 0.926 380 S CB -0.486 62.650 63.200 -0.107 0.000 0.769 380 S HN 0.529 nan 8.310 nan 0.000 0.533 381 V N 3.392 123.404 119.914 0.163 0.000 2.261 381 V HA -0.123 3.995 4.120 -0.003 0.000 0.246 381 V C -0.373 175.839 176.094 0.196 0.000 1.047 381 V CA 1.747 64.138 62.300 0.151 0.000 1.015 381 V CB -1.620 30.278 31.823 0.124 0.000 0.642 381 V HN 0.361 nan 8.190 nan 0.000 0.446 382 P HA -0.160 nan 4.420 nan 0.000 0.222 382 P C 1.139 178.544 177.300 0.175 0.000 1.147 382 P CA 1.641 64.872 63.100 0.219 0.000 0.790 382 P CB -0.062 31.782 31.700 0.240 0.000 0.780 383 Y N 0.884 121.255 120.300 0.118 0.000 2.130 383 Y HA -0.077 4.470 4.550 -0.004 0.000 0.287 383 Y C 2.729 178.747 175.900 0.196 0.000 1.124 383 Y CA 1.325 59.508 58.100 0.139 0.000 1.118 383 Y CB -0.881 37.629 38.460 0.083 0.000 0.994 383 Y HN -0.100 nan 8.280 nan 0.000 0.497 384 E N 0.100 120.501 120.200 0.336 0.000 2.122 384 E HA -0.102 4.245 4.350 -0.003 0.000 0.190 384 E C 1.960 178.740 176.600 0.301 0.000 0.977 384 E CA 0.621 57.188 56.400 0.278 0.000 0.820 384 E CB -0.174 29.597 29.700 0.119 0.000 0.770 384 E HN 0.389 nan 8.360 nan 0.000 0.462 385 K N 0.736 121.259 120.400 0.206 0.000 2.217 385 K HA -0.041 4.277 4.320 -0.003 0.000 0.202 385 K C 2.027 178.776 176.600 0.248 0.000 1.051 385 K CA 1.117 57.522 56.287 0.197 0.000 0.952 385 K CB -0.130 32.412 32.500 0.070 0.000 0.736 385 K HN 0.098 nan 8.250 nan 0.000 0.453 386 G N 0.686 109.630 108.800 0.240 0.000 2.404 386 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.215 386 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.215 386 G C 1.291 176.360 174.900 0.282 0.000 1.174 386 G CA 0.525 45.794 45.100 0.283 0.000 0.780 386 G HN 0.392 nan 8.290 nan 0.000 0.537 387 F N 2.503 122.589 119.950 0.226 0.000 2.134 387 F HA 0.057 4.581 4.527 -0.004 0.000 0.299 387 F C 2.778 178.743 175.800 0.275 0.000 1.097 387 F CA 1.421 59.561 58.000 0.234 0.000 1.264 387 F CB -0.268 38.856 39.000 0.207 0.000 1.001 387 F HN 0.226 nan 8.300 nan 0.000 0.479 388 A N 0.547 123.609 122.820 0.403 0.000 1.908 388 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 388 A C 2.124 179.826 177.584 0.196 0.000 1.181 388 A CA 1.893 54.219 52.037 0.483 0.000 0.627 388 A CB -1.325 18.158 19.000 0.805 0.000 0.818 388 A HN 0.532 nan 8.150 nan 0.000 0.445 389 L N -0.182 121.046 121.223 0.008 0.000 2.017 389 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 389 L C 2.276 178.907 176.870 -0.398 0.000 1.073 389 L CA 1.738 56.237 54.840 -0.569 0.000 0.745 389 L CB -0.552 41.223 42.059 -0.473 0.000 0.894 389 L HN 0.414 nan 8.230 nan 0.000 0.432 390 L N -1.883 119.173 121.223 -0.278 0.000 2.093 390 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 390 L C 2.464 178.961 176.870 -0.621 0.000 1.085 390 L CA 1.126 55.706 54.840 -0.434 0.000 0.755 390 L CB -0.756 41.062 42.059 -0.401 0.000 0.904 390 L HN 0.265 nan 8.230 nan 0.000 0.435 391 F N 0.114 119.678 119.950 -0.643 0.000 2.146 391 F HA -0.269 4.256 4.527 -0.004 0.000 0.298 391 F C 2.595 178.150 175.800 -0.409 0.000 1.096 391 F CA 1.244 58.931 58.000 -0.522 0.000 1.275 391 F CB -0.591 38.046 39.000 -0.606 0.000 1.008 391 F HN 0.050 nan 8.300 nan 0.000 0.480 392 Y N 0.518 120.553 120.300 -0.443 0.000 2.181 392 Y HA -0.177 4.371 4.550 -0.003 0.000 0.288 392 Y C 2.005 177.558 175.900 -0.578 0.000 1.146 392 Y CA 1.766 59.568 58.100 -0.496 0.000 1.164 392 Y CB -0.818 37.387 38.460 -0.425 0.000 0.982 392 Y HN 0.102 nan 8.280 nan 0.000 0.515 393 L N 0.380 121.085 121.223 -0.864 0.000 2.046 393 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 393 L C 2.634 178.933 176.870 -0.951 0.000 1.077 393 L CA 1.898 56.162 54.840 -0.959 0.000 0.747 393 L CB -0.731 40.890 42.059 -0.730 0.000 0.896 393 L HN 0.320 nan 8.230 nan 0.000 0.432 394 E N 0.387 119.919 120.200 -1.114 0.000 2.070 394 E HA -0.301 4.047 4.350 -0.003 0.000 0.197 394 E C 2.107 178.450 176.600 -0.428 0.000 1.004 394 E CA 1.684 57.652 56.400 -0.720 0.000 0.805 394 E CB -0.037 29.429 29.700 -0.390 0.000 0.744 394 E HN 0.566 nan 8.360 nan 0.000 0.451 395 Q N -0.180 119.313 119.800 -0.511 0.000 2.230 395 Q HA -0.119 4.219 4.340 -0.003 0.000 0.202 395 Q C 2.259 178.046 176.000 -0.354 0.000 0.963 395 Q CA 0.742 56.304 55.803 -0.402 0.000 0.866 395 Q CB 0.023 28.482 28.738 -0.465 0.000 0.931 395 Q HN 0.270 nan 8.270 nan 0.000 0.452 396 L N 0.160 121.093 121.223 -0.483 0.000 2.072 396 L HA -0.075 4.263 4.340 -0.003 0.000 0.205 396 L C 1.666 178.305 176.870 -0.385 0.000 1.079 396 L CA 1.481 56.040 54.840 -0.468 0.000 0.752 396 L CB 0.020 41.645 42.059 -0.723 0.000 0.906 396 L HN 0.157 nan 8.230 nan 0.000 0.436 397 L N -1.165 119.800 121.223 -0.430 0.000 2.612 397 L HA 0.293 4.631 4.340 -0.003 0.000 0.230 397 L C 1.210 177.968 176.870 -0.186 0.000 1.140 397 L CA 0.601 55.202 54.840 -0.398 0.000 0.896 397 L CB -0.336 41.292 42.059 -0.717 0.000 1.065 397 L HN 0.490 nan 8.230 nan 0.000 0.447 398 G N -0.966 107.754 108.800 -0.133 0.000 2.205 398 G HA2 0.084 4.042 3.960 -0.003 0.000 0.180 398 G HA3 0.084 4.042 3.960 -0.003 0.000 0.180 398 G C 0.426 175.335 174.900 0.015 0.000 1.004 398 G CA -0.369 44.708 45.100 -0.038 0.000 0.670 398 G HN 0.740 nan 8.290 nan 0.000 0.496 399 G N -0.743 108.063 108.800 0.011 0.000 2.497 399 G HA2 0.404 4.362 3.960 -0.003 0.000 0.686 399 G HA3 0.404 4.362 3.960 -0.003 0.000 0.686 399 G C -1.087 173.931 174.900 0.197 0.000 1.288 399 G CA 0.223 45.369 45.100 0.076 0.000 0.899 399 G HN 0.557 nan 8.290 nan 0.000 0.608 400 P HA -0.096 nan 4.420 nan 0.000 0.215 400 P C 1.306 178.789 177.300 0.304 0.000 1.153 400 P CA 1.869 65.202 63.100 0.388 0.000 0.853 400 P CB 0.079 32.045 31.700 0.444 0.000 0.788 401 E N -0.166 120.160 120.200 0.210 0.000 2.077 401 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 401 E C 2.339 179.059 176.600 0.201 0.000 0.989 401 E CA 0.941 57.436 56.400 0.158 0.000 0.800 401 E CB -0.491 29.279 29.700 0.118 0.000 0.746 401 E HN 0.312 nan 8.360 nan 0.000 0.452 402 I N 0.288 121.005 120.570 0.246 0.000 2.202 402 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 402 I C 2.299 178.690 176.117 0.456 0.000 1.091 402 I CA 0.941 62.433 61.300 0.320 0.000 1.368 402 I CB -0.174 38.010 38.000 0.307 0.000 1.058 402 I HN 0.014 nan 8.210 nan 0.000 0.410 403 F N 1.003 121.148 119.950 0.325 0.000 2.234 403 F HA -0.115 4.409 4.527 -0.004 0.000 0.299 403 F C 2.179 178.201 175.800 0.369 0.000 1.087 403 F CA 1.306 59.544 58.000 0.397 0.000 1.340 403 F CB -0.122 39.043 39.000 0.276 0.000 1.031 403 F HN -0.092 nan 8.300 nan 0.000 0.500 404 L N -0.817 120.612 121.223 0.342 0.000 2.141 404 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 404 L C 2.651 179.544 176.870 0.038 0.000 1.094 404 L CA 1.180 56.117 54.840 0.163 0.000 0.763 404 L CB -1.253 40.824 42.059 0.029 0.000 0.908 404 L HN 0.269 nan 8.230 nan 0.000 0.437 405 G N -0.360 108.490 108.800 0.084 0.000 2.408 405 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.217 405 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.217 405 G C 1.435 176.234 174.900 -0.168 0.000 1.150 405 G CA 0.467 45.598 45.100 0.052 0.000 0.776 405 G HN 0.351 nan 8.290 nan 0.000 0.542 406 F N 1.002 120.653 119.950 -0.498 0.000 2.146 406 F HA 0.137 4.662 4.527 -0.004 0.000 0.298 406 F C 2.189 177.671 175.800 -0.530 0.000 1.096 406 F CA 1.004 58.323 58.000 -1.136 0.000 1.275 406 F CB -0.316 38.059 39.000 -1.041 0.000 1.008 406 F HN 0.095 nan 8.300 nan 0.000 0.480 407 L N 0.567 121.434 121.223 -0.593 0.000 2.046 407 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 407 L C 2.628 179.366 176.870 -0.220 0.000 1.077 407 L CA 1.806 56.418 54.840 -0.380 0.000 0.747 407 L CB -0.604 41.455 42.059 -0.001 0.000 0.896 407 L HN 0.202 nan 8.230 nan 0.000 0.432 408 K N -0.383 119.902 120.400 -0.192 0.000 2.097 408 K HA -0.170 4.148 4.320 -0.003 0.000 0.205 408 K C 1.952 178.452 176.600 -0.166 0.000 1.050 408 K CA 1.231 57.432 56.287 -0.144 0.000 0.938 408 K CB -0.140 32.297 32.500 -0.105 0.000 0.718 408 K HN 0.420 nan 8.250 nan 0.000 0.442 409 A N 0.339 123.033 122.820 -0.211 0.000 1.930 409 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 409 A C 2.012 179.447 177.584 -0.248 0.000 1.175 409 A CA 1.274 53.233 52.037 -0.129 0.000 0.627 409 A CB -0.791 18.203 19.000 -0.010 0.000 0.815 409 A HN 0.604 nan 8.150 nan 0.000 0.443 410 Y N 0.777 120.787 120.300 -0.482 0.000 2.145 410 Y HA -0.178 4.369 4.550 -0.004 0.000 0.286 410 Y C 2.234 177.892 175.900 -0.405 0.000 1.145 410 Y CA 1.942 59.696 58.100 -0.576 0.000 1.148 410 Y CB -0.602 37.456 38.460 -0.670 0.000 0.981 410 Y HN 0.046 nan 8.280 nan 0.000 0.507 411 V N 0.868 120.534 119.914 -0.413 0.000 2.255 411 V HA -0.325 3.793 4.120 -0.003 0.000 0.247 411 V C 2.383 178.266 176.094 -0.351 0.000 1.051 411 V CA 2.366 64.440 62.300 -0.377 0.000 1.018 411 V CB -0.786 30.985 31.823 -0.086 0.000 0.641 411 V HN 0.443 nan 8.190 nan 0.000 0.445 412 E N -0.112 119.917 120.200 -0.284 0.000 2.097 412 E HA -0.322 4.026 4.350 -0.003 0.000 0.196 412 E C 2.217 178.596 176.600 -0.369 0.000 1.000 412 E CA 1.782 58.031 56.400 -0.251 0.000 0.804 412 E CB -0.089 29.504 29.700 -0.177 0.000 0.740 412 E HN 0.449 nan 8.360 nan 0.000 0.454 413 K N -0.036 120.004 120.400 -0.599 0.000 2.026 413 K HA -0.134 4.184 4.320 -0.003 0.000 0.208 413 K C 0.939 176.975 176.600 -0.939 0.000 1.048 413 K CA 1.425 57.156 56.287 -0.927 0.000 0.929 413 K CB -0.171 31.317 32.500 -1.687 0.000 0.713 413 K HN 0.067 nan 8.250 nan 0.000 0.439 414 F N 0.885 120.526 119.950 -0.515 0.000 2.684 414 F HA 0.377 4.903 4.527 -0.002 0.000 0.298 414 F C 0.076 175.661 175.800 -0.358 0.000 1.120 414 F CA -0.530 57.219 58.000 -0.419 0.000 1.332 414 F CB -0.068 38.625 39.000 -0.511 0.000 0.986 414 F HN -0.253 nan 8.300 nan 0.000 0.524 415 S N 0.027 115.578 115.700 -0.248 0.000 2.549 415 S HA 0.041 4.509 4.470 -0.003 0.000 0.286 415 S C 0.043 174.484 174.600 -0.265 0.000 1.314 415 S CA 0.140 58.096 58.200 -0.408 0.000 1.062 415 S CB -0.286 62.578 63.200 -0.561 0.000 0.865 415 S HN 0.535 nan 8.310 nan 0.000 0.498 416 Y N -0.873 119.377 120.300 -0.084 0.000 4.668 416 Y HA -0.253 4.295 4.550 -0.004 0.000 0.234 416 Y C 0.332 176.204 175.900 -0.046 0.000 1.056 416 Y CA 0.382 58.439 58.100 -0.073 0.000 2.025 416 Y CB -1.693 36.706 38.460 -0.102 0.000 1.613 416 Y HN 0.363 nan 8.280 nan 0.000 0.653 417 K N -0.127 120.299 120.400 0.043 0.000 2.352 417 K HA 0.813 5.131 4.320 -0.003 0.000 0.240 417 K C -0.411 176.171 176.600 -0.031 0.000 1.017 417 K CA -0.884 55.421 56.287 0.030 0.000 0.851 417 K CB 1.883 34.426 32.500 0.073 0.000 1.261 417 K HN -0.068 nan 8.250 nan 0.000 0.451 418 S N 0.812 116.480 115.700 -0.053 0.000 2.519 418 S HA 0.674 5.142 4.470 -0.003 0.000 0.309 418 S C -0.599 173.906 174.600 -0.160 0.000 1.100 418 S CA -0.858 57.281 58.200 -0.102 0.000 1.059 418 S CB 0.225 63.379 63.200 -0.077 0.000 1.008 418 S HN 0.540 nan 8.310 nan 0.000 0.478 419 I N 0.164 120.589 120.570 -0.241 0.000 3.108 419 I HA 0.838 5.006 4.170 -0.003 0.000 0.312 419 I C -0.104 175.820 176.117 -0.323 0.000 1.095 419 I CA -0.892 60.210 61.300 -0.331 0.000 1.000 419 I CB 2.202 39.838 38.000 -0.607 0.000 1.229 419 I HN 0.576 nan 8.210 nan 0.000 0.454 420 T N -1.509 112.833 114.554 -0.353 0.000 2.938 420 T HA 0.339 4.687 4.350 -0.003 0.000 0.285 420 T C 0.817 175.346 174.700 -0.286 0.000 1.028 420 T CA -0.245 61.512 62.100 -0.572 0.000 1.005 420 T CB 1.409 69.947 68.868 -0.551 0.000 1.157 420 T HN 0.674 nan 8.240 nan 0.000 0.550 421 T N 0.819 115.250 114.554 -0.205 0.000 2.788 421 T HA -0.099 4.249 4.350 -0.003 0.000 0.268 421 T C 1.397 176.329 174.700 0.386 0.000 1.044 421 T CA 1.468 63.784 62.100 0.359 0.000 1.139 421 T CB -0.540 68.753 68.868 0.709 0.000 0.867 421 T HN 0.623 nan 8.240 nan 0.000 0.454 422 D N 1.090 121.612 120.400 0.203 0.000 2.144 422 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 422 D C 1.940 178.321 176.300 0.135 0.000 0.978 422 D CA 0.843 54.942 54.000 0.164 0.000 0.833 422 D CB -0.249 40.612 40.800 0.102 0.000 0.961 422 D HN 0.351 nan 8.370 nan 0.000 0.470 423 D N -0.255 120.186 120.400 0.068 0.000 2.117 423 D HA -0.141 4.497 4.640 -0.003 0.000 0.198 423 D C 1.915 178.328 176.300 0.188 0.000 0.982 423 D CA 0.547 54.566 54.000 0.032 0.000 0.828 423 D CB -0.366 40.273 40.800 -0.269 0.000 0.967 423 D HN 0.336 nan 8.370 nan 0.000 0.464 424 W N 2.488 123.806 121.300 0.030 0.000 2.355 424 W HA -0.160 4.498 4.660 -0.003 0.000 0.309 424 W C 2.329 179.049 176.519 0.334 0.000 1.206 424 W CA 1.610 59.097 57.345 0.236 0.000 1.284 424 W CB -0.140 29.406 29.460 0.145 0.000 1.145 424 W HN -0.175 nan 8.180 nan 0.000 0.502 425 K N 0.101 120.623 120.400 0.204 0.000 2.057 425 K HA -0.215 4.103 4.320 -0.003 0.000 0.207 425 K C 1.636 178.188 176.600 -0.080 0.000 1.049 425 K CA 2.042 58.206 56.287 -0.206 0.000 0.931 425 K CB -0.447 31.990 32.500 -0.105 0.000 0.714 425 K HN 0.030 nan 8.250 nan 0.000 0.440 426 D N 0.067 120.501 120.400 0.058 0.000 2.117 426 D HA -0.169 4.469 4.640 -0.003 0.000 0.197 426 D C 1.578 178.002 176.300 0.206 0.000 0.987 426 D CA 0.906 54.969 54.000 0.105 0.000 0.829 426 D CB -0.251 40.630 40.800 0.136 0.000 0.961 426 D HN 0.193 nan 8.370 nan 0.000 0.460 427 F N 0.995 121.048 119.950 0.171 0.000 2.186 427 F HA -0.062 4.463 4.527 -0.004 0.000 0.299 427 F C 2.030 177.937 175.800 0.178 0.000 1.090 427 F CA 0.502 58.644 58.000 0.237 0.000 1.307 427 F CB -0.320 38.953 39.000 0.454 0.000 1.019 427 F HN -0.102 nan 8.300 nan 0.000 0.489 428 L N -0.615 120.536 121.223 -0.121 0.000 2.046 428 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 428 L C 2.012 178.714 176.870 -0.280 0.000 1.077 428 L CA 1.912 56.469 54.840 -0.472 0.000 0.747 428 L CB -1.137 40.427 42.059 -0.826 0.000 0.896 428 L HN 0.162 nan 8.230 nan 0.000 0.432 429 Y N -0.993 119.167 120.300 -0.233 0.000 2.242 429 Y HA -0.195 4.353 4.550 -0.003 0.000 0.291 429 Y C 3.037 178.865 175.900 -0.119 0.000 1.137 429 Y CA 1.755 59.776 58.100 -0.132 0.000 1.181 429 Y CB -0.645 37.739 38.460 -0.127 0.000 0.989 429 Y HN 0.360 nan 8.280 nan 0.000 0.527 430 S N -0.878 114.811 115.700 -0.019 0.000 2.348 430 S HA -0.289 4.179 4.470 -0.003 0.000 0.221 430 S C 2.050 176.512 174.600 -0.231 0.000 1.033 430 S CA 1.412 59.560 58.200 -0.088 0.000 1.010 430 S CB -0.803 62.372 63.200 -0.043 0.000 0.891 430 S HN 0.540 nan 8.310 nan 0.000 0.442 431 Y N 0.593 120.532 120.300 -0.602 0.000 2.224 431 Y HA 0.054 4.602 4.550 -0.003 0.000 0.289 431 Y C 0.789 176.298 175.900 -0.650 0.000 1.146 431 Y CA 1.535 59.204 58.100 -0.719 0.000 1.182 431 Y CB -0.173 37.706 38.460 -0.969 0.000 0.983 431 Y HN 0.341 nan 8.280 nan 0.000 0.524 432 F N 1.747 121.556 119.950 -0.234 0.000 2.916 432 F HA 0.205 4.730 4.527 -0.004 0.000 0.294 432 F C 1.671 177.326 175.800 -0.240 0.000 1.189 432 F CA -0.654 57.192 58.000 -0.257 0.000 1.369 432 F CB -0.379 38.461 39.000 -0.268 0.000 0.961 432 F HN 0.022 nan 8.300 nan 0.000 0.508 433 K N -0.695 119.647 120.400 -0.097 0.000 2.127 433 K HA -0.223 4.095 4.320 -0.003 0.000 0.208 433 K C 0.318 176.894 176.600 -0.039 0.000 1.047 433 K CA 2.059 58.312 56.287 -0.057 0.000 0.927 433 K CB -0.247 32.210 32.500 -0.071 0.000 0.716 433 K HN 0.158 nan 8.250 nan 0.000 0.450 434 D N 1.043 121.413 120.400 -0.049 0.000 2.336 434 D HA 0.042 4.680 4.640 -0.003 0.000 0.229 434 D C 0.243 176.528 176.300 -0.025 0.000 1.061 434 D CA 0.646 54.625 54.000 -0.035 0.000 0.875 434 D CB 0.363 41.135 40.800 -0.045 0.000 0.904 434 D HN 0.355 nan 8.370 nan 0.000 0.525 435 K N 0.022 120.405 120.400 -0.028 0.000 2.860 435 K HA 0.080 4.398 4.320 -0.003 0.000 0.204 435 K C 1.393 177.925 176.600 -0.113 0.000 1.127 435 K CA 0.042 56.288 56.287 -0.069 0.000 1.050 435 K CB 1.461 33.905 32.500 -0.093 0.000 0.745 435 K HN -0.094 nan 8.250 nan 0.000 0.459 436 V N -2.089 117.780 119.914 -0.075 0.000 2.515 436 V HA -0.205 3.913 4.120 -0.003 0.000 0.250 436 V C 1.454 177.547 176.094 -0.001 0.000 1.058 436 V CA 1.543 63.805 62.300 -0.063 0.000 1.064 436 V CB -0.227 31.636 31.823 0.067 0.000 0.675 436 V HN 0.168 nan 8.190 nan 0.000 0.461 437 D N 0.987 121.384 120.400 -0.004 0.000 2.144 437 D HA -0.110 4.528 4.640 -0.003 0.000 0.199 437 D C 2.286 178.576 176.300 -0.016 0.000 0.984 437 D CA 1.707 55.713 54.000 0.010 0.000 0.834 437 D CB -0.211 40.589 40.800 -0.001 0.000 0.955 437 D HN 0.476 nan 8.370 nan 0.000 0.465 438 V N 1.183 121.053 119.914 -0.072 0.000 2.307 438 V HA -0.181 3.937 4.120 -0.003 0.000 0.245 438 V C 2.690 178.704 176.094 -0.134 0.000 1.045 438 V CA 0.975 63.203 62.300 -0.121 0.000 1.024 438 V CB -0.444 31.267 31.823 -0.186 0.000 0.651 438 V HN 0.189 nan 8.190 nan 0.000 0.449 439 L N 0.157 121.285 121.223 -0.159 0.000 2.079 439 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 439 L C 2.005 178.989 176.870 0.190 0.000 1.081 439 L CA 1.897 56.673 54.840 -0.106 0.000 0.752 439 L CB -0.782 41.013 42.059 -0.441 0.000 0.896 439 L HN 0.462 nan 8.230 nan 0.000 0.433 440 N N -0.686 118.135 118.700 0.201 0.000 2.571 440 N HA -0.135 4.603 4.740 -0.003 0.000 0.189 440 N C 1.445 177.054 175.510 0.165 0.000 1.154 440 N CA 0.167 53.389 53.050 0.287 0.000 0.907 440 N CB 0.140 38.762 38.487 0.226 0.000 0.977 440 N HN 0.477 nan 8.380 nan 0.000 0.449 441 Q N 0.093 119.933 119.800 0.066 0.000 2.391 441 Q HA 0.075 4.413 4.340 -0.003 0.000 0.211 441 Q C 0.587 176.589 176.000 0.002 0.000 0.908 441 Q CA 0.036 55.857 55.803 0.030 0.000 0.920 441 Q CB 0.655 29.391 28.738 -0.003 0.000 1.056 441 Q HN 0.214 nan 8.270 nan 0.000 0.523 442 V N 0.840 120.686 119.914 -0.114 0.000 2.715 442 V HA 0.083 4.201 4.120 -0.003 0.000 0.299 442 V C -0.151 175.782 176.094 -0.269 0.000 1.054 442 V CA -0.435 61.725 62.300 -0.234 0.000 1.077 442 V CB 1.243 32.641 31.823 -0.709 0.000 0.972 442 V HN 0.066 nan 8.190 nan 0.000 0.484 443 D N 5.260 125.651 120.400 -0.015 0.000 2.508 443 D HA 0.122 4.760 4.640 -0.003 0.000 0.224 443 D C 0.682 177.065 176.300 0.138 0.000 1.171 443 D CA -0.032 54.013 54.000 0.075 0.000 1.006 443 D CB -0.138 40.713 40.800 0.084 0.000 1.073 443 D HN 0.783 nan 8.370 nan 0.000 0.513 444 W N 2.396 123.872 121.300 0.293 0.000 2.318 444 W HA -0.209 4.448 4.660 -0.005 0.000 0.313 444 W C 2.409 179.076 176.519 0.247 0.000 1.221 444 W CA 0.725 58.237 57.345 0.278 0.000 1.266 444 W CB -0.386 29.223 29.460 0.248 0.000 1.150 444 W HN 0.384 nan 8.180 nan 0.000 0.496 445 N N 0.877 119.851 118.700 0.456 0.000 2.149 445 N HA -0.196 4.542 4.740 -0.003 0.000 0.188 445 N C 1.645 177.318 175.510 0.272 0.000 1.019 445 N CA 1.995 55.297 53.050 0.419 0.000 0.857 445 N CB -0.309 38.366 38.487 0.314 0.000 0.997 445 N HN 0.181 nan 8.380 nan 0.000 0.426 446 A N 0.147 123.064 122.820 0.161 0.000 1.854 446 A HA -0.070 4.248 4.320 -0.003 0.000 0.214 446 A C 2.072 179.626 177.584 -0.050 0.000 1.192 446 A CA 0.906 52.950 52.037 0.013 0.000 0.611 446 A CB -1.286 17.659 19.000 -0.093 0.000 0.832 446 A HN 0.491 nan 8.150 nan 0.000 0.442 447 W N 0.178 121.436 121.300 -0.069 0.000 2.335 447 W HA -0.120 4.538 4.660 -0.003 0.000 0.311 447 W C 2.107 178.491 176.519 -0.224 0.000 1.213 447 W CA 1.514 58.778 57.345 -0.136 0.000 1.274 447 W CB -0.259 29.111 29.460 -0.148 0.000 1.148 447 W HN 0.227 nan 8.180 nan 0.000 0.498 448 L N -2.428 118.781 121.223 -0.024 0.000 2.202 448 L HA -0.080 4.258 4.340 -0.003 0.000 0.205 448 L C 1.229 177.716 176.870 -0.639 0.000 1.083 448 L CA 0.935 55.483 54.840 -0.486 0.000 0.790 448 L CB -0.572 40.998 42.059 -0.816 0.000 0.942 448 L HN 0.009 nan 8.230 nan 0.000 0.452 449 Y N -1.427 118.933 120.300 0.100 0.000 2.500 449 Y HA 0.284 4.832 4.550 -0.003 0.000 0.246 449 Y C 0.910 176.828 175.900 0.030 0.000 1.146 449 Y CA -0.617 57.523 58.100 0.067 0.000 1.230 449 Y CB 0.253 38.767 38.460 0.090 0.000 1.214 449 Y HN -0.121 nan 8.280 nan 0.000 0.526 450 S N 3.400 119.155 115.700 0.092 0.000 2.578 450 S HA 0.405 4.873 4.470 -0.003 0.000 0.283 450 S C -2.452 172.138 174.600 -0.017 0.000 1.195 450 S CA -1.305 56.915 58.200 0.034 0.000 1.050 450 S CB 1.397 64.593 63.200 -0.006 0.000 1.012 450 S HN -0.033 nan 8.310 nan 0.000 0.511 451 P HA 0.494 nan 4.420 nan 0.000 0.276 451 P C 0.433 177.701 177.300 -0.053 0.000 1.261 451 P CA 0.115 63.202 63.100 -0.022 0.000 0.800 451 P CB 0.324 32.019 31.700 -0.007 0.000 1.066 452 G N -0.596 108.176 108.800 -0.047 0.000 2.698 452 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.225 452 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.225 452 G C -0.704 174.112 174.900 -0.140 0.000 1.345 452 G CA -0.610 44.446 45.100 -0.074 0.000 0.871 452 G HN 0.566 nan 8.290 nan 0.000 0.540 453 L N 1.528 122.654 121.223 -0.161 0.000 2.467 453 L HA 0.291 4.629 4.340 -0.003 0.000 0.270 453 L C -1.359 175.347 176.870 -0.274 0.000 1.205 453 L CA -1.283 53.416 54.840 -0.235 0.000 0.828 453 L CB 0.304 42.268 42.059 -0.158 0.000 1.101 453 L HN 0.407 nan 8.230 nan 0.000 0.479 454 P HA 0.011 nan 4.420 nan 0.000 0.268 454 P C -1.926 175.011 177.300 -0.605 0.000 1.208 454 P CA -0.857 61.774 63.100 -0.782 0.000 0.777 454 P CB 0.007 31.091 31.700 -1.026 0.000 0.875 455 P HA 0.008 nan 4.420 nan 0.000 0.230 455 P C 0.206 177.320 177.300 -0.311 0.000 1.158 455 P CA 1.361 64.195 63.100 -0.442 0.000 0.769 455 P CB 0.545 31.995 31.700 -0.416 0.000 0.807 456 I N -1.302 119.047 120.570 -0.368 0.000 2.692 456 I HA 0.328 4.496 4.170 -0.003 0.000 0.293 456 I C -1.006 175.034 176.117 -0.127 0.000 1.200 456 I CA -1.270 59.901 61.300 -0.216 0.000 1.036 456 I CB 2.863 40.684 38.000 -0.299 0.000 1.258 456 I HN -0.359 nan 8.210 nan 0.000 0.421 457 K N 8.143 128.432 120.400 -0.184 0.000 2.183 457 K HA 0.600 4.918 4.320 -0.003 0.000 0.274 457 K C -2.535 173.901 176.600 -0.273 0.000 1.009 457 K CA -1.422 54.606 56.287 -0.431 0.000 0.888 457 K CB 1.289 33.376 32.500 -0.688 0.000 1.078 457 K HN 0.281 nan 8.250 nan 0.000 0.459 458 P HA 0.061 nan 4.420 nan 0.000 0.274 458 P C -1.157 175.879 177.300 -0.441 0.000 1.260 458 P CA -0.456 62.452 63.100 -0.320 0.000 0.793 458 P CB 0.462 31.956 31.700 -0.344 0.000 1.048 459 N N 0.559 118.992 118.700 -0.446 0.000 2.455 459 N HA 0.228 4.966 4.740 -0.003 0.000 0.280 459 N C -0.921 174.435 175.510 -0.256 0.000 1.055 459 N CA 0.079 52.983 53.050 -0.245 0.000 0.961 459 N CB 0.240 38.636 38.487 -0.152 0.000 1.121 459 N HN 0.362 nan 8.380 nan 0.000 0.476 460 Y N -0.517 119.885 120.300 0.170 0.000 2.391 460 Y HA 0.170 4.717 4.550 -0.004 0.000 0.341 460 Y C 0.314 176.387 175.900 0.288 0.000 0.965 460 Y CA -1.184 57.131 58.100 0.358 0.000 1.067 460 Y CB 1.368 39.967 38.460 0.232 0.000 1.199 460 Y HN 0.454 nan 8.280 nan 0.000 0.450 461 D N 2.428 123.131 120.400 0.505 0.000 2.455 461 D HA 0.076 4.714 4.640 -0.003 0.000 0.241 461 D C 0.499 176.951 176.300 0.253 0.000 1.138 461 D CA 0.229 54.328 54.000 0.165 0.000 0.877 461 D CB 0.791 41.528 40.800 -0.106 0.000 1.187 461 D HN 0.451 nan 8.370 nan 0.000 0.451 462 M N 2.292 121.997 119.600 0.174 0.000 2.333 462 M HA 0.015 4.493 4.480 -0.003 0.000 0.257 462 M C 1.643 178.041 176.300 0.164 0.000 1.078 462 M CA 0.133 55.536 55.300 0.172 0.000 1.005 462 M CB -0.366 32.312 32.600 0.130 0.000 1.444 462 M HN 0.460 nan 8.290 nan 0.000 0.496 463 T N 2.238 116.877 114.554 0.141 0.000 2.594 463 T HA -0.205 4.143 4.350 -0.003 0.000 0.266 463 T C 1.874 176.653 174.700 0.133 0.000 1.070 463 T CA 1.684 63.855 62.100 0.118 0.000 1.166 463 T CB -0.410 68.514 68.868 0.093 0.000 0.862 463 T HN 0.372 nan 8.240 nan 0.000 0.436 464 L N 0.341 121.669 121.223 0.175 0.000 2.313 464 L HA 0.006 4.344 4.340 -0.003 0.000 0.214 464 L C 2.732 179.769 176.870 0.277 0.000 1.119 464 L CA 0.852 55.772 54.840 0.134 0.000 0.809 464 L CB -0.614 41.432 42.059 -0.021 0.000 0.933 464 L HN 0.300 nan 8.230 nan 0.000 0.449 465 T N -1.021 113.768 114.554 0.392 0.000 2.978 465 T HA -0.065 4.283 4.350 -0.003 0.000 0.262 465 T C 1.564 176.400 174.700 0.227 0.000 1.063 465 T CA 0.886 63.205 62.100 0.366 0.000 1.140 465 T CB -0.252 68.753 68.868 0.229 0.000 0.886 465 T HN 0.381 nan 8.240 nan 0.000 0.470 466 N N 1.575 120.380 118.700 0.175 0.000 2.060 466 N HA -0.171 4.567 4.740 -0.003 0.000 0.195 466 N C 2.146 177.739 175.510 0.137 0.000 1.028 466 N CA 1.224 54.356 53.050 0.136 0.000 0.861 466 N CB -0.210 38.342 38.487 0.108 0.000 1.029 466 N HN 0.364 nan 8.380 nan 0.000 0.428 467 A N 0.363 123.261 122.820 0.131 0.000 2.019 467 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 467 A C 2.372 180.050 177.584 0.157 0.000 1.164 467 A CA 1.027 53.134 52.037 0.117 0.000 0.644 467 A CB -0.718 18.330 19.000 0.080 0.000 0.805 467 A HN 0.503 nan 8.150 nan 0.000 0.449 468 C N -0.869 118.556 119.300 0.208 0.000 2.466 468 C HA 0.041 4.499 4.460 -0.003 0.000 0.278 468 C C 2.492 177.663 174.990 0.302 0.000 1.288 468 C CA 0.687 59.876 59.018 0.286 0.000 1.722 468 C CB -1.265 26.662 27.740 0.312 0.000 2.017 468 C HN 0.626 nan 8.230 nan 0.000 0.488 469 I N 1.669 122.371 120.570 0.220 0.000 2.252 469 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 469 I C 2.788 179.030 176.117 0.208 0.000 1.102 469 I CA 1.475 62.888 61.300 0.188 0.000 1.385 469 I CB -0.516 37.565 38.000 0.135 0.000 1.064 469 I HN 0.270 nan 8.210 nan 0.000 0.414 470 A N 0.671 123.605 122.820 0.190 0.000 1.877 470 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 470 A C 2.230 179.961 177.584 0.245 0.000 1.186 470 A CA 1.462 53.606 52.037 0.179 0.000 0.620 470 A CB -0.778 18.301 19.000 0.133 0.000 0.822 470 A HN 0.356 nan 8.150 nan 0.000 0.443 471 L N -0.240 121.153 121.223 0.283 0.000 2.093 471 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 471 L C 2.622 179.904 176.870 0.687 0.000 1.085 471 L CA 2.384 57.452 54.840 0.380 0.000 0.755 471 L CB -0.733 41.407 42.059 0.134 0.000 0.904 471 L HN 0.371 nan 8.230 nan 0.000 0.435 472 S N -1.426 114.681 115.700 0.677 0.000 2.368 472 S HA -0.200 4.268 4.470 -0.003 0.000 0.225 472 S C 1.960 176.805 174.600 0.408 0.000 1.030 472 S CA 1.124 59.654 58.200 0.551 0.000 0.999 472 S CB -0.190 63.160 63.200 0.250 0.000 0.844 472 S HN 0.552 nan 8.310 nan 0.000 0.459 473 Q N 0.836 120.822 119.800 0.310 0.000 2.119 473 Q HA 0.016 4.354 4.340 -0.003 0.000 0.201 473 Q C 2.378 178.538 176.000 0.267 0.000 0.972 473 Q CA 1.078 57.023 55.803 0.236 0.000 0.847 473 Q CB -0.421 28.418 28.738 0.169 0.000 0.903 473 Q HN 0.570 nan 8.270 nan 0.000 0.433 474 R N -0.891 119.797 120.500 0.312 0.000 2.091 474 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 474 R C 2.071 178.598 176.300 0.377 0.000 1.136 474 R CA 1.513 57.789 56.100 0.292 0.000 0.959 474 R CB -0.249 30.243 30.300 0.319 0.000 0.856 474 R HN 0.314 nan 8.270 nan 0.000 0.437 475 W N 0.597 122.117 121.300 0.366 0.000 2.409 475 W HA -0.020 4.638 4.660 -0.003 0.000 0.299 475 W C 2.000 178.687 176.519 0.280 0.000 1.203 475 W CA 0.617 58.103 57.345 0.236 0.000 1.298 475 W CB -0.217 29.308 29.460 0.109 0.000 1.127 475 W HN -0.004 nan 8.180 nan 0.000 0.528 476 I N -0.003 120.820 120.570 0.421 0.000 2.226 476 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 476 I C 2.479 178.724 176.117 0.214 0.000 1.100 476 I CA 1.932 63.385 61.300 0.254 0.000 1.374 476 I CB -0.922 37.177 38.000 0.165 0.000 1.057 476 I HN 0.014 nan 8.210 nan 0.000 0.413 477 T N -1.090 113.588 114.554 0.206 0.000 3.113 477 T HA 0.291 4.639 4.350 -0.003 0.000 0.256 477 T C 0.875 175.676 174.700 0.168 0.000 1.131 477 T CA 0.075 62.266 62.100 0.152 0.000 1.074 477 T CB -0.327 68.607 68.868 0.110 0.000 0.944 477 T HN 0.218 nan 8.240 nan 0.000 0.516 478 A N 2.034 125.000 122.820 0.244 0.000 2.498 478 A HA 0.509 4.827 4.320 -0.003 0.000 0.239 478 A C 0.402 178.149 177.584 0.273 0.000 1.068 478 A CA -0.334 51.818 52.037 0.192 0.000 0.766 478 A CB 0.324 19.428 19.000 0.173 0.000 1.003 478 A HN 0.307 nan 8.150 nan 0.000 0.497 479 K N 0.717 121.188 120.400 0.118 0.000 2.245 479 K HA 0.228 4.546 4.320 -0.003 0.000 0.234 479 K C 1.082 177.715 176.600 0.054 0.000 1.021 479 K CA -0.567 55.797 56.287 0.129 0.000 0.898 479 K CB 0.796 33.333 32.500 0.061 0.000 1.163 479 K HN 0.881 nan 8.250 nan 0.000 0.459 480 E N 1.186 121.432 120.200 0.076 0.000 2.114 480 E HA -0.259 4.089 4.350 -0.003 0.000 0.199 480 E C 0.552 177.127 176.600 -0.041 0.000 1.008 480 E CA 2.109 58.520 56.400 0.018 0.000 0.810 480 E CB 0.068 29.789 29.700 0.036 0.000 0.739 480 E HN 0.582 nan 8.360 nan 0.000 0.456 481 D N -0.278 120.098 120.400 -0.039 0.000 2.363 481 D HA -0.126 4.512 4.640 -0.003 0.000 0.226 481 D C 0.611 176.844 176.300 -0.112 0.000 1.020 481 D CA 0.496 54.458 54.000 -0.064 0.000 0.892 481 D CB -0.041 40.730 40.800 -0.049 0.000 0.900 481 D HN 0.217 nan 8.370 nan 0.000 0.531 482 D N -0.074 120.241 120.400 -0.142 0.000 2.392 482 D HA 0.096 4.734 4.640 -0.003 0.000 0.206 482 D C 2.183 178.274 176.300 -0.349 0.000 1.046 482 D CA -0.085 53.767 54.000 -0.248 0.000 0.865 482 D CB 0.490 41.153 40.800 -0.228 0.000 0.969 482 D HN 0.259 nan 8.370 nan 0.000 0.509 483 L N 0.963 122.060 121.223 -0.210 0.000 2.127 483 L HA -0.177 4.161 4.340 -0.003 0.000 0.211 483 L C 2.130 178.935 176.870 -0.109 0.000 1.089 483 L CA 0.930 55.702 54.840 -0.114 0.000 0.757 483 L CB -0.456 41.543 42.059 -0.099 0.000 0.899 483 L HN -0.001 nan 8.230 nan 0.000 0.434 484 N N -0.322 118.287 118.700 -0.151 0.000 2.381 484 N HA -0.147 4.591 4.740 -0.003 0.000 0.182 484 N C 1.769 177.163 175.510 -0.193 0.000 1.025 484 N CA 1.082 54.055 53.050 -0.129 0.000 0.888 484 N CB 0.131 38.553 38.487 -0.108 0.000 0.965 484 N HN 0.121 nan 8.380 nan 0.000 0.438 485 S N -0.504 114.980 115.700 -0.360 0.000 2.402 485 S HA 0.000 4.468 4.470 -0.003 0.000 0.229 485 S C 0.065 174.387 174.600 -0.464 0.000 1.021 485 S CA 0.490 58.413 58.200 -0.461 0.000 0.974 485 S CB -0.323 62.469 63.200 -0.679 0.000 0.800 485 S HN 0.245 nan 8.310 nan 0.000 0.484 486 F N 2.701 122.499 119.950 -0.253 0.000 2.471 486 F HA 0.413 4.938 4.527 -0.003 0.000 0.353 486 F C 0.848 176.594 175.800 -0.089 0.000 1.113 486 F CA -0.483 57.401 58.000 -0.194 0.000 1.262 486 F CB 0.288 39.078 39.000 -0.350 0.000 1.146 486 F HN 0.062 nan 8.300 nan 0.000 0.578 487 N N 0.670 119.499 118.700 0.214 0.000 2.494 487 N HA 0.359 5.096 4.740 -0.003 0.000 0.270 487 N C 0.267 175.932 175.510 0.258 0.000 1.285 487 N CA -0.090 53.044 53.050 0.141 0.000 0.812 487 N CB 2.012 40.537 38.487 0.063 0.000 1.557 487 N HN 0.548 nan 8.380 nan 0.000 0.487 488 A N 0.646 123.572 122.820 0.177 0.000 2.084 488 A HA -0.160 4.158 4.320 -0.003 0.000 0.221 488 A C 1.765 179.409 177.584 0.099 0.000 1.161 488 A CA 2.569 54.715 52.037 0.181 0.000 0.653 488 A CB -1.116 17.928 19.000 0.074 0.000 0.802 488 A HN 0.836 nan 8.150 nan 0.000 0.457 489 T N -2.494 112.109 114.554 0.082 0.000 3.051 489 T HA -0.103 4.245 4.350 -0.003 0.000 0.269 489 T C 1.070 175.788 174.700 0.031 0.000 1.127 489 T CA 1.190 63.312 62.100 0.037 0.000 1.107 489 T CB -0.391 68.492 68.868 0.026 0.000 0.898 489 T HN 0.424 nan 8.240 nan 0.000 0.517 490 D N 1.872 122.325 120.400 0.088 0.000 2.178 490 D HA -0.015 4.623 4.640 -0.003 0.000 0.201 490 D C 1.847 178.090 176.300 -0.095 0.000 0.980 490 D CA 0.860 54.895 54.000 0.059 0.000 0.842 490 D CB -0.186 40.755 40.800 0.234 0.000 0.948 490 D HN 0.453 nan 8.370 nan 0.000 0.472 491 L N 0.278 121.393 121.223 -0.180 0.000 2.558 491 L HA 0.082 4.420 4.340 -0.003 0.000 0.225 491 L C 2.237 179.038 176.870 -0.115 0.000 1.128 491 L CA 0.007 54.708 54.840 -0.232 0.000 0.868 491 L CB -0.226 41.634 42.059 -0.332 0.000 1.006 491 L HN -0.063 nan 8.230 nan 0.000 0.454 492 K N 1.204 121.563 120.400 -0.069 0.000 2.071 492 K HA -0.257 4.061 4.320 -0.003 0.000 0.217 492 K C 0.794 177.371 176.600 -0.038 0.000 1.054 492 K CA 2.250 58.512 56.287 -0.041 0.000 0.937 492 K CB -0.006 32.480 32.500 -0.023 0.000 0.719 492 K HN 0.296 nan 8.250 nan 0.000 0.454 493 D N 0.437 120.815 120.400 -0.036 0.000 2.395 493 D HA 0.101 4.739 4.640 -0.003 0.000 0.226 493 D C -0.361 175.918 176.300 -0.035 0.000 1.146 493 D CA 0.190 54.172 54.000 -0.030 0.000 0.830 493 D CB 0.196 40.985 40.800 -0.019 0.000 0.958 493 D HN 0.208 nan 8.370 nan 0.000 0.501 494 L N 1.202 122.397 121.223 -0.047 0.000 2.307 494 L HA 0.213 4.551 4.340 -0.003 0.000 0.284 494 L C 1.035 177.886 176.870 -0.032 0.000 1.023 494 L CA -0.616 54.200 54.840 -0.040 0.000 0.810 494 L CB 1.728 43.754 42.059 -0.055 0.000 1.231 494 L HN -0.086 nan 8.230 nan 0.000 0.423 495 S N 0.404 116.089 115.700 -0.025 0.000 2.634 495 S HA 0.095 4.563 4.470 -0.003 0.000 0.261 495 S C 1.251 175.856 174.600 0.007 0.000 1.271 495 S CA -0.128 58.067 58.200 -0.008 0.000 0.985 495 S CB 1.373 64.576 63.200 0.004 0.000 0.968 495 S HN 0.734 nan 8.310 nan 0.000 0.568 496 S N 0.172 115.854 115.700 -0.031 0.000 2.399 496 S HA -0.198 4.269 4.470 -0.003 0.000 0.231 496 S C 1.449 176.004 174.600 -0.074 0.000 1.022 496 S CA 1.418 59.563 58.200 -0.090 0.000 0.983 496 S CB -1.161 61.933 63.200 -0.175 0.000 0.803 496 S HN 0.867 nan 8.310 nan 0.000 0.480 497 H N 1.505 120.609 119.070 0.056 0.000 2.389 497 H HA 0.085 4.639 4.556 -0.004 0.000 0.299 497 H C 2.455 177.941 175.328 0.262 0.000 1.081 497 H CA 1.782 57.939 56.048 0.181 0.000 1.345 497 H CB -0.295 29.612 29.762 0.242 0.000 1.393 497 H HN 0.506 nan 8.280 nan 0.000 0.520 498 Q N -0.327 119.616 119.800 0.238 0.000 2.172 498 Q HA -0.071 4.267 4.340 -0.003 0.000 0.200 498 Q C 1.952 178.092 176.000 0.233 0.000 0.964 498 Q CA 0.614 56.569 55.803 0.254 0.000 0.855 498 Q CB 0.032 28.822 28.738 0.087 0.000 0.918 498 Q HN 0.284 nan 8.270 nan 0.000 0.444 499 L N 1.193 122.498 121.223 0.136 0.000 2.046 499 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 499 L C 1.822 178.759 176.870 0.111 0.000 1.077 499 L CA 1.929 56.834 54.840 0.109 0.000 0.747 499 L CB -0.693 41.381 42.059 0.025 0.000 0.896 499 L HN 0.152 nan 8.230 nan 0.000 0.432 500 N N -0.558 118.191 118.700 0.082 0.000 2.120 500 N HA -0.253 4.485 4.740 -0.003 0.000 0.188 500 N C 1.881 177.437 175.510 0.077 0.000 1.024 500 N CA 1.411 54.490 53.050 0.048 0.000 0.852 500 N CB -0.127 38.405 38.487 0.075 0.000 1.003 500 N HN 0.393 nan 8.380 nan 0.000 0.424 501 E N -0.490 119.822 120.200 0.186 0.000 2.150 501 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 501 E C 1.630 178.304 176.600 0.123 0.000 0.985 501 E CA 0.716 57.198 56.400 0.137 0.000 0.814 501 E CB -0.595 29.249 29.700 0.240 0.000 0.752 501 E HN 0.504 nan 8.360 nan 0.000 0.466 502 F N 0.500 120.481 119.950 0.052 0.000 2.134 502 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 502 F C 1.684 177.473 175.800 -0.019 0.000 1.097 502 F CA 1.397 59.417 58.000 0.034 0.000 1.264 502 F CB -0.357 38.661 39.000 0.030 0.000 1.001 502 F HN 0.053 nan 8.300 nan 0.000 0.479 503 L N 0.058 121.059 121.223 -0.370 0.000 2.093 503 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 503 L C 2.841 179.514 176.870 -0.330 0.000 1.085 503 L CA 1.046 55.589 54.840 -0.495 0.000 0.755 503 L CB -1.144 40.718 42.059 -0.328 0.000 0.904 503 L HN 0.270 nan 8.230 nan 0.000 0.435 504 A N -0.795 121.909 122.820 -0.193 0.000 1.933 504 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 504 A C 2.264 179.759 177.584 -0.148 0.000 1.175 504 A CA 1.257 53.207 52.037 -0.144 0.000 0.628 504 A CB -0.331 18.617 19.000 -0.087 0.000 0.814 504 A HN 0.366 nan 8.150 nan 0.000 0.444 505 Q N -0.542 119.172 119.800 -0.144 0.000 2.079 505 Q HA -0.114 4.224 4.340 -0.003 0.000 0.200 505 Q C 2.201 178.117 176.000 -0.140 0.000 0.974 505 Q CA 2.091 57.833 55.803 -0.101 0.000 0.840 505 Q CB -0.865 27.855 28.738 -0.031 0.000 0.898 505 Q HN 0.682 nan 8.270 nan 0.000 0.430 506 T N 1.745 116.137 114.554 -0.269 0.000 2.857 506 T HA -0.094 4.254 4.350 -0.003 0.000 0.266 506 T C 1.856 176.434 174.700 -0.204 0.000 1.048 506 T CA 0.661 62.602 62.100 -0.264 0.000 1.139 506 T CB -0.230 68.340 68.868 -0.496 0.000 0.874 506 T HN 0.086 nan 8.240 nan 0.000 0.455 507 L N 1.366 122.454 121.223 -0.225 0.000 2.131 507 L HA -0.033 4.305 4.340 -0.003 0.000 0.210 507 L C 2.325 179.103 176.870 -0.153 0.000 1.092 507 L CA 1.636 56.357 54.840 -0.198 0.000 0.759 507 L CB -0.663 41.263 42.059 -0.222 0.000 0.903 507 L HN 0.234 nan 8.230 nan 0.000 0.435 508 Q N -0.856 118.867 119.800 -0.127 0.000 2.291 508 Q HA -0.146 4.192 4.340 -0.003 0.000 0.205 508 Q C 1.312 177.264 176.000 -0.080 0.000 0.970 508 Q CA 1.076 56.821 55.803 -0.095 0.000 0.876 508 Q CB 0.091 28.786 28.738 -0.072 0.000 0.935 508 Q HN 0.378 nan 8.270 nan 0.000 0.455 509 R N -0.479 119.973 120.500 -0.079 0.000 2.468 509 R HA 0.268 4.606 4.340 -0.003 0.000 0.280 509 R C -0.285 175.968 176.300 -0.079 0.000 0.963 509 R CA -0.032 56.031 56.100 -0.061 0.000 1.083 509 R CB 0.659 30.939 30.300 -0.033 0.000 1.200 509 R HN 0.050 nan 8.270 nan 0.000 0.541 510 A N 2.314 125.071 122.820 -0.106 0.000 2.425 510 A HA 0.363 4.681 4.320 -0.003 0.000 0.242 510 A C -1.810 175.706 177.584 -0.113 0.000 1.077 510 A CA -0.948 51.015 52.037 -0.124 0.000 0.781 510 A CB -0.252 18.654 19.000 -0.156 0.000 1.020 510 A HN 0.064 nan 8.150 nan 0.000 0.494 511 P HA 0.461 nan 4.420 nan 0.000 0.276 511 P C -1.070 176.153 177.300 -0.129 0.000 1.244 511 P CA -0.277 62.740 63.100 -0.139 0.000 0.801 511 P CB 0.852 32.465 31.700 -0.145 0.000 1.006 512 L N 2.862 123.999 121.223 -0.143 0.000 2.313 512 L HA 0.549 4.887 4.340 -0.003 0.000 0.268 512 L C -2.208 174.545 176.870 -0.195 0.000 1.010 512 L CA -2.317 52.426 54.840 -0.161 0.000 0.814 512 L CB 0.861 42.857 42.059 -0.106 0.000 1.304 512 L HN 0.290 nan 8.230 nan 0.000 0.441 513 P HA -0.004 nan 4.420 nan 0.000 0.266 513 P C 0.469 177.694 177.300 -0.125 0.000 1.195 513 P CA -0.219 62.750 63.100 -0.217 0.000 0.768 513 P CB 0.473 31.987 31.700 -0.309 0.000 0.838 514 L N 3.881 125.035 121.223 -0.114 0.000 2.127 514 L HA -0.079 4.259 4.340 -0.003 0.000 0.211 514 L C 2.098 178.859 176.870 -0.181 0.000 1.089 514 L CA 2.436 57.174 54.840 -0.170 0.000 0.757 514 L CB -1.504 40.465 42.059 -0.150 0.000 0.899 514 L HN 0.526 nan 8.230 nan 0.000 0.434 515 G N -2.164 106.609 108.800 -0.045 0.000 2.432 515 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.219 515 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.219 515 G C 1.263 176.225 174.900 0.103 0.000 1.135 515 G CA 0.930 46.034 45.100 0.007 0.000 0.767 515 G HN 0.534 nan 8.290 nan 0.000 0.550 516 H N 0.323 119.396 119.070 0.005 0.000 2.357 516 H HA 0.046 4.600 4.556 -0.003 0.000 0.301 516 H C 2.629 177.969 175.328 0.019 0.000 1.082 516 H CA 0.673 56.819 56.048 0.163 0.000 1.342 516 H CB -0.083 29.817 29.762 0.230 0.000 1.389 516 H HN 0.199 nan 8.280 nan 0.000 0.511 517 I N 0.924 121.495 120.570 0.002 0.000 2.226 517 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 517 I C 1.982 177.939 176.117 -0.266 0.000 1.100 517 I CA 1.296 62.523 61.300 -0.121 0.000 1.374 517 I CB -0.826 37.034 38.000 -0.233 0.000 1.057 517 I HN 0.237 nan 8.210 nan 0.000 0.413 518 K N 0.188 120.270 120.400 -0.529 0.000 2.097 518 K HA -0.208 4.110 4.320 -0.003 0.000 0.206 518 K C 2.235 178.732 176.600 -0.171 0.000 1.049 518 K CA 1.155 57.088 56.287 -0.591 0.000 0.933 518 K CB -0.137 32.053 32.500 -0.516 0.000 0.717 518 K HN 0.027 nan 8.250 nan 0.000 0.442 519 R N 1.307 121.766 120.500 -0.069 0.000 2.081 519 R HA -0.009 4.329 4.340 -0.003 0.000 0.235 519 R C 2.051 178.331 176.300 -0.033 0.000 1.131 519 R CA 1.428 57.545 56.100 0.028 0.000 0.960 519 R CB -0.351 30.047 30.300 0.163 0.000 0.856 519 R HN 0.147 nan 8.270 nan 0.000 0.436 520 M N -0.098 119.407 119.600 -0.159 0.000 2.108 520 M HA -0.223 4.255 4.480 -0.003 0.000 0.261 520 M C 2.088 178.170 176.300 -0.363 0.000 1.066 520 M CA 2.121 57.120 55.300 -0.501 0.000 1.107 520 M CB -0.136 32.190 32.600 -0.456 0.000 1.356 520 M HN 0.198 nan 8.290 nan 0.000 0.406 521 Q N 0.665 120.462 119.800 -0.005 0.000 2.079 521 Q HA -0.231 4.107 4.340 -0.003 0.000 0.200 521 Q C 1.635 177.624 176.000 -0.019 0.000 0.974 521 Q CA 2.285 58.142 55.803 0.089 0.000 0.840 521 Q CB -0.381 28.723 28.738 0.611 0.000 0.898 521 Q HN 0.643 nan 8.270 nan 0.000 0.430 522 E N -0.728 119.465 120.200 -0.011 0.000 2.077 522 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 522 E C 1.673 178.224 176.600 -0.081 0.000 0.989 522 E CA 1.985 58.374 56.400 -0.018 0.000 0.800 522 E CB 0.028 29.725 29.700 -0.004 0.000 0.746 522 E HN 0.376 nan 8.360 nan 0.000 0.452 523 V N -2.004 117.800 119.914 -0.183 0.000 3.125 523 V HA 0.025 4.143 4.120 -0.003 0.000 0.249 523 V C 1.482 177.478 176.094 -0.164 0.000 1.113 523 V CA 0.558 62.740 62.300 -0.196 0.000 1.106 523 V CB -0.479 31.196 31.823 -0.247 0.000 0.768 523 V HN 0.188 nan 8.190 nan 0.000 0.468 524 Y N 0.640 120.708 120.300 -0.387 0.000 2.458 524 Y HA 0.385 4.933 4.550 -0.004 0.000 0.254 524 Y C 1.339 176.834 175.900 -0.675 0.000 1.120 524 Y CA -0.760 56.928 58.100 -0.688 0.000 1.282 524 Y CB -1.080 36.535 38.460 -1.409 0.000 1.109 524 Y HN 0.492 nan 8.280 nan 0.000 0.526 525 N N 0.312 118.809 118.700 -0.337 0.000 2.705 525 N HA -0.253 4.485 4.740 -0.003 0.000 0.255 525 N C -0.055 175.320 175.510 -0.225 0.000 1.008 525 N CA -0.142 52.792 53.050 -0.193 0.000 0.742 525 N CB -0.928 37.507 38.487 -0.087 0.000 0.906 525 N HN 0.079 nan 8.380 nan 0.000 0.541 526 F N 0.256 119.944 119.950 -0.436 0.000 2.365 526 F HA -0.046 4.479 4.527 -0.003 0.000 0.300 526 F C 2.133 177.676 175.800 -0.428 0.000 1.090 526 F CA 0.964 58.532 58.000 -0.720 0.000 1.408 526 F CB -0.509 37.439 39.000 -1.753 0.000 1.060 526 F HN 0.370 nan 8.300 nan 0.000 0.534 527 N N -0.163 118.584 118.700 0.078 0.000 2.348 527 N HA -0.158 4.580 4.740 -0.003 0.000 0.185 527 N C 1.863 177.447 175.510 0.123 0.000 1.019 527 N CA 0.708 53.915 53.050 0.262 0.000 0.880 527 N CB -0.152 38.488 38.487 0.256 0.000 0.965 527 N HN 0.247 nan 8.380 nan 0.000 0.437 528 A N 0.687 123.544 122.820 0.061 0.000 2.123 528 A HA 0.104 4.421 4.320 -0.003 0.000 0.214 528 A C 0.904 178.508 177.584 0.035 0.000 1.152 528 A CA 0.113 52.174 52.037 0.039 0.000 0.728 528 A CB -0.026 18.985 19.000 0.018 0.000 0.814 528 A HN 0.131 nan 8.150 nan 0.000 0.464 529 I N 1.273 121.867 120.570 0.040 0.000 2.471 529 I HA 0.040 4.208 4.170 -0.003 0.000 0.286 529 I C 0.359 176.489 176.117 0.022 0.000 1.079 529 I CA -0.346 60.970 61.300 0.026 0.000 1.398 529 I CB 0.714 38.727 38.000 0.021 0.000 1.403 529 I HN 0.197 nan 8.210 nan 0.000 0.530 530 N N 3.895 122.601 118.700 0.011 0.000 2.254 530 N HA -0.032 4.705 4.740 -0.003 0.000 0.190 530 N C 0.483 175.992 175.510 -0.001 0.000 1.107 530 N CA 0.111 53.166 53.050 0.008 0.000 0.869 530 N CB 0.027 38.520 38.487 0.010 0.000 0.983 530 N HN 0.571 nan 8.380 nan 0.000 0.487 531 N N 2.120 120.815 118.700 -0.008 0.000 2.414 531 N HA -0.073 4.665 4.740 -0.003 0.000 0.268 531 N C 1.223 176.713 175.510 -0.033 0.000 1.286 531 N CA 0.231 53.274 53.050 -0.011 0.000 0.896 531 N CB 0.791 39.261 38.487 -0.028 0.000 1.093 531 N HN 0.132 nan 8.380 nan 0.000 0.480 532 S N 3.523 119.205 115.700 -0.029 0.000 2.400 532 S HA -0.125 4.343 4.470 -0.003 0.000 0.232 532 S C 1.237 175.635 174.600 -0.337 0.000 1.025 532 S CA 0.749 58.850 58.200 -0.165 0.000 0.993 532 S CB -0.035 63.137 63.200 -0.047 0.000 0.808 532 S HN 0.627 nan 8.310 nan 0.000 0.478 533 E N 1.326 121.478 120.200 -0.079 0.000 2.072 533 E HA 0.041 4.389 4.350 -0.003 0.000 0.190 533 E C 2.158 178.768 176.600 0.017 0.000 0.982 533 E CA 1.053 57.471 56.400 0.031 0.000 0.803 533 E CB -0.339 29.451 29.700 0.149 0.000 0.755 533 E HN 0.629 nan 8.360 nan 0.000 0.453 534 I N 0.558 121.106 120.570 -0.036 0.000 2.286 534 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 534 I C 2.805 178.882 176.117 -0.067 0.000 1.104 534 I CA 0.787 62.037 61.300 -0.083 0.000 1.397 534 I CB -0.228 37.699 38.000 -0.122 0.000 1.072 534 I HN -0.009 nan 8.210 nan 0.000 0.417 535 R N 0.710 121.183 120.500 -0.044 0.000 2.081 535 R HA -0.225 4.113 4.340 -0.003 0.000 0.235 535 R C 2.452 178.751 176.300 -0.001 0.000 1.131 535 R CA 1.687 57.804 56.100 0.028 0.000 0.960 535 R CB -0.380 29.919 30.300 -0.001 0.000 0.856 535 R HN 0.232 nan 8.270 nan 0.000 0.436 536 F N 1.592 121.355 119.950 -0.312 0.000 2.043 536 F HA -0.240 4.285 4.527 -0.004 0.000 0.297 536 F C 2.079 177.768 175.800 -0.185 0.000 1.121 536 F CA 1.836 59.621 58.000 -0.358 0.000 1.199 536 F CB -0.281 38.311 39.000 -0.679 0.000 0.968 536 F HN -0.078 nan 8.300 nan 0.000 0.478 537 R N -0.396 119.888 120.500 -0.359 0.000 2.092 537 R HA -0.216 4.122 4.340 -0.003 0.000 0.231 537 R C 2.422 178.564 176.300 -0.263 0.000 1.119 537 R CA 1.572 57.404 56.100 -0.447 0.000 0.970 537 R CB -1.231 28.926 30.300 -0.238 0.000 0.864 537 R HN 0.672 nan 8.270 nan 0.000 0.440 538 W N 1.834 122.930 121.300 -0.341 0.000 2.358 538 W HA -0.171 4.487 4.660 -0.003 0.000 0.303 538 W C 1.304 177.709 176.519 -0.191 0.000 1.208 538 W CA 1.075 58.259 57.345 -0.269 0.000 1.274 538 W CB -0.123 29.195 29.460 -0.237 0.000 1.138 538 W HN 0.058 nan 8.180 nan 0.000 0.515 539 L N 0.709 121.722 121.223 -0.349 0.000 2.056 539 L HA -0.180 4.158 4.340 -0.003 0.000 0.207 539 L C 2.886 179.494 176.870 -0.436 0.000 1.078 539 L CA 1.277 55.829 54.840 -0.480 0.000 0.749 539 L CB -0.869 41.021 42.059 -0.281 0.000 0.901 539 L HN -0.074 nan 8.230 nan 0.000 0.433 540 R N -0.184 120.056 120.500 -0.434 0.000 2.081 540 R HA -0.194 4.143 4.340 -0.003 0.000 0.235 540 R C 2.217 178.301 176.300 -0.360 0.000 1.131 540 R CA 1.275 57.132 56.100 -0.406 0.000 0.960 540 R CB -0.559 29.426 30.300 -0.525 0.000 0.856 540 R HN 0.199 nan 8.270 nan 0.000 0.436 541 L N 0.724 121.728 121.223 -0.365 0.000 2.046 541 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 541 L C 2.121 178.780 176.870 -0.352 0.000 1.077 541 L CA 1.665 56.319 54.840 -0.310 0.000 0.747 541 L CB -0.543 41.383 42.059 -0.221 0.000 0.896 541 L HN 0.164 nan 8.230 nan 0.000 0.432 542 C N -0.471 118.530 119.300 -0.498 0.000 2.432 542 C HA -0.114 4.343 4.460 -0.003 0.000 0.277 542 C C 2.705 177.520 174.990 -0.292 0.000 1.249 542 C CA 0.458 59.237 59.018 -0.397 0.000 1.725 542 C CB -0.911 26.505 27.740 -0.541 0.000 2.028 542 C HN 0.557 nan 8.230 nan 0.000 0.477 543 I N 0.901 121.275 120.570 -0.327 0.000 2.202 543 I HA -0.186 3.982 4.170 -0.003 0.000 0.242 543 I C 2.548 178.391 176.117 -0.458 0.000 1.091 543 I CA 1.678 62.778 61.300 -0.333 0.000 1.368 543 I CB -1.602 36.275 38.000 -0.206 0.000 1.058 543 I HN 0.512 nan 8.210 nan 0.000 0.410 544 Q N -0.042 119.555 119.800 -0.337 0.000 2.291 544 Q HA -0.085 4.253 4.340 -0.003 0.000 0.205 544 Q C 1.897 177.704 176.000 -0.322 0.000 0.970 544 Q CA 1.148 56.770 55.803 -0.300 0.000 0.876 544 Q CB -0.055 28.547 28.738 -0.227 0.000 0.935 544 Q HN 0.348 nan 8.270 nan 0.000 0.455 545 S N 0.280 115.788 115.700 -0.320 0.000 2.605 545 S HA 0.038 4.506 4.470 -0.003 0.000 0.217 545 S C -0.197 174.219 174.600 -0.306 0.000 0.958 545 S CA -0.039 58.002 58.200 -0.265 0.000 0.919 545 S CB 0.324 63.399 63.200 -0.209 0.000 0.780 545 S HN 0.210 nan 8.310 nan 0.000 0.507 546 K N -0.008 120.052 120.400 -0.567 0.000 3.161 546 K HA -0.157 4.161 4.320 -0.003 0.000 0.270 546 K C -0.949 175.552 176.600 -0.167 0.000 1.115 546 K CA 0.494 56.296 56.287 -0.809 0.000 0.789 546 K CB -2.061 30.224 32.500 -0.358 0.000 1.256 546 K HN 0.545 nan 8.250 nan 0.000 0.492 547 W N 2.841 123.962 121.300 -0.297 0.000 2.317 547 W HA 0.256 4.914 4.660 -0.004 0.000 0.327 547 W C 1.109 177.658 176.519 0.051 0.000 1.036 547 W CA -1.224 56.067 57.345 -0.090 0.000 1.419 547 W CB 0.065 29.434 29.460 -0.152 0.000 1.253 547 W HN 0.181 nan 8.180 nan 0.000 0.392 548 E N 1.914 122.347 120.200 0.389 0.000 2.171 548 E HA -0.268 4.080 4.350 -0.003 0.000 0.197 548 E C 1.059 177.597 176.600 -0.103 0.000 0.997 548 E CA 1.785 58.304 56.400 0.198 0.000 0.810 548 E CB 0.287 30.085 29.700 0.164 0.000 0.738 548 E HN 0.419 nan 8.360 nan 0.000 0.467 549 D N 0.227 120.378 120.400 -0.415 0.000 2.218 549 D HA -0.124 4.514 4.640 -0.003 0.000 0.204 549 D C 1.620 177.564 176.300 -0.593 0.000 0.976 549 D CA 1.064 54.709 54.000 -0.590 0.000 0.853 549 D CB -0.146 40.084 40.800 -0.951 0.000 0.939 549 D HN 0.194 nan 8.370 nan 0.000 0.481 550 A N 0.066 122.513 122.820 -0.622 0.000 2.119 550 A HA 0.024 4.342 4.320 -0.003 0.000 0.216 550 A C 2.179 179.621 177.584 -0.237 0.000 1.152 550 A CA 0.072 51.845 52.037 -0.440 0.000 0.708 550 A CB -0.413 18.332 19.000 -0.425 0.000 0.805 550 A HN 0.148 nan 8.150 nan 0.000 0.460 551 I N 0.913 121.397 120.570 -0.142 0.000 2.091 551 I HA -0.205 3.963 4.170 -0.003 0.000 0.239 551 I C -0.213 175.836 176.117 -0.114 0.000 1.061 551 I CA 1.887 63.140 61.300 -0.079 0.000 1.317 551 I CB -1.083 36.893 38.000 -0.040 0.000 1.031 551 I HN 0.252 nan 8.210 nan 0.000 0.401 552 P HA -0.164 nan 4.420 nan 0.000 0.218 552 P C 1.911 179.144 177.300 -0.112 0.000 1.148 552 P CA 1.662 64.700 63.100 -0.103 0.000 0.822 552 P CB -0.073 31.573 31.700 -0.091 0.000 0.784 553 L N -0.573 120.568 121.223 -0.136 0.000 2.056 553 L HA -0.086 4.252 4.340 -0.003 0.000 0.207 553 L C 2.840 179.632 176.870 -0.131 0.000 1.078 553 L CA 1.564 56.331 54.840 -0.122 0.000 0.749 553 L CB -1.325 40.653 42.059 -0.135 0.000 0.901 553 L HN -0.058 nan 8.230 nan 0.000 0.433 554 A N 0.296 123.020 122.820 -0.160 0.000 1.902 554 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 554 A C 2.271 179.730 177.584 -0.207 0.000 1.181 554 A CA 1.344 53.278 52.037 -0.173 0.000 0.623 554 A CB -0.682 18.212 19.000 -0.175 0.000 0.818 554 A HN 0.332 nan 8.150 nan 0.000 0.443 555 L N -0.557 120.544 121.223 -0.204 0.000 2.046 555 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 555 L C 2.641 179.380 176.870 -0.219 0.000 1.077 555 L CA 1.946 56.635 54.840 -0.253 0.000 0.747 555 L CB -0.362 41.595 42.059 -0.169 0.000 0.896 555 L HN 0.496 nan 8.230 nan 0.000 0.432 556 K N 0.307 120.623 120.400 -0.141 0.000 2.026 556 K HA -0.241 4.077 4.320 -0.003 0.000 0.208 556 K C 2.242 178.790 176.600 -0.087 0.000 1.048 556 K CA 1.698 57.929 56.287 -0.093 0.000 0.929 556 K CB -0.112 32.352 32.500 -0.061 0.000 0.713 556 K HN 0.160 nan 8.250 nan 0.000 0.439 557 M N 0.215 119.759 119.600 -0.092 0.000 2.175 557 M HA -0.093 4.385 4.480 -0.003 0.000 0.264 557 M C 1.961 178.222 176.300 -0.066 0.000 1.063 557 M CA 1.578 56.841 55.300 -0.061 0.000 1.119 557 M CB -0.054 32.511 32.600 -0.058 0.000 1.377 557 M HN 0.290 nan 8.290 nan 0.000 0.415 558 A N -0.316 122.403 122.820 -0.168 0.000 2.019 558 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 558 A C 2.068 179.591 177.584 -0.103 0.000 1.164 558 A CA 2.127 54.024 52.037 -0.233 0.000 0.644 558 A CB -0.979 17.583 19.000 -0.731 0.000 0.805 558 A HN 0.691 nan 8.150 nan 0.000 0.449 559 T N -3.712 110.763 114.554 -0.131 0.000 3.023 559 T HA 0.134 4.482 4.350 -0.003 0.000 0.249 559 T C 1.416 176.130 174.700 0.024 0.000 1.050 559 T CA 0.722 62.775 62.100 -0.078 0.000 1.088 559 T CB -0.132 68.524 68.868 -0.353 0.000 0.946 559 T HN 0.513 nan 8.240 nan 0.000 0.480 560 E N 1.277 121.489 120.200 0.019 0.000 2.347 560 E HA 0.015 4.363 4.350 -0.003 0.000 0.196 560 E C 0.548 177.194 176.600 0.076 0.000 1.008 560 E CA 0.528 56.962 56.400 0.056 0.000 0.852 560 E CB 0.054 29.776 29.700 0.036 0.000 0.783 560 E HN 0.753 nan 8.360 nan 0.000 0.505 561 Q N -1.868 117.982 119.800 0.084 0.000 2.544 561 Q HA 0.552 4.890 4.340 -0.003 0.000 0.291 561 Q C 0.125 176.193 176.000 0.114 0.000 1.068 561 Q CA -0.838 55.029 55.803 0.106 0.000 0.785 561 Q CB 1.273 30.085 28.738 0.125 0.000 1.481 561 Q HN -0.053 nan 8.270 nan 0.000 0.430 562 G N -0.096 108.765 108.800 0.101 0.000 4.110 562 G HA2 0.125 4.083 3.960 -0.003 0.000 0.292 562 G HA3 0.125 4.083 3.960 -0.003 0.000 0.292 562 G C -0.591 174.286 174.900 -0.037 0.000 1.020 562 G CA -0.582 44.562 45.100 0.074 0.000 0.808 562 G HN 0.444 nan 8.290 nan 0.000 0.474 563 R N 1.006 121.465 120.500 -0.067 0.000 2.446 563 R HA 0.206 4.544 4.340 -0.003 0.000 0.314 563 R C 1.673 177.782 176.300 -0.317 0.000 1.003 563 R CA -0.257 55.686 56.100 -0.262 0.000 1.018 563 R CB 0.176 30.252 30.300 -0.373 0.000 0.945 563 R HN 0.204 nan 8.270 nan 0.000 0.419 564 M N 3.559 122.928 119.600 -0.384 0.000 2.108 564 M HA -0.311 4.167 4.480 -0.003 0.000 0.257 564 M C 2.068 178.201 176.300 -0.277 0.000 1.071 564 M CA 2.048 57.163 55.300 -0.308 0.000 1.093 564 M CB -0.347 32.007 32.600 -0.409 0.000 1.345 564 M HN 0.628 nan 8.290 nan 0.000 0.403 565 K N 0.197 120.336 120.400 -0.436 0.000 2.113 565 K HA -0.200 4.118 4.320 -0.003 0.000 0.208 565 K C 1.404 177.696 176.600 -0.513 0.000 1.047 565 K CA 1.699 57.692 56.287 -0.491 0.000 0.928 565 K CB 0.029 32.079 32.500 -0.750 0.000 0.716 565 K HN 0.191 nan 8.250 nan 0.000 0.446 566 F N -0.203 119.433 119.950 -0.525 0.000 2.343 566 F HA 0.102 4.627 4.527 -0.003 0.000 0.286 566 F C 2.499 178.241 175.800 -0.096 0.000 1.057 566 F CA 0.583 58.213 58.000 -0.617 0.000 1.365 566 F CB -1.025 37.691 39.000 -0.473 0.000 1.114 566 F HN -0.094 nan 8.300 nan 0.000 0.545 567 T N 0.821 115.456 114.554 0.135 0.000 2.708 567 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 567 T C 2.158 177.003 174.700 0.241 0.000 1.037 567 T CA 1.521 63.729 62.100 0.180 0.000 1.146 567 T CB -0.221 68.755 68.868 0.181 0.000 0.865 567 T HN 0.114 nan 8.240 nan 0.000 0.435 568 R N 0.707 121.291 120.500 0.139 0.000 2.070 568 R HA -0.064 4.274 4.340 -0.003 0.000 0.233 568 R C -0.449 175.939 176.300 0.148 0.000 1.137 568 R CA 1.547 57.721 56.100 0.123 0.000 0.945 568 R CB -1.336 28.976 30.300 0.021 0.000 0.845 568 R HN 0.357 nan 8.270 nan 0.000 0.430 569 P HA -0.102 nan 4.420 nan 0.000 0.219 569 P C 1.095 178.478 177.300 0.138 0.000 1.150 569 P CA 1.098 64.301 63.100 0.173 0.000 0.814 569 P CB 0.037 31.925 31.700 0.314 0.000 0.787 570 L N -2.595 118.736 121.223 0.179 0.000 2.027 570 L HA -0.146 4.192 4.340 -0.003 0.000 0.206 570 L C 2.296 179.146 176.870 -0.033 0.000 1.074 570 L CA 1.401 56.257 54.840 0.025 0.000 0.745 570 L CB -0.913 41.134 42.059 -0.020 0.000 0.898 570 L HN -0.096 nan 8.230 nan 0.000 0.433 571 F N 0.517 120.472 119.950 0.009 0.000 2.161 571 F HA -0.246 4.279 4.527 -0.003 0.000 0.300 571 F C 2.648 178.425 175.800 -0.038 0.000 1.089 571 F CA 1.587 59.570 58.000 -0.028 0.000 1.282 571 F CB -0.319 38.647 39.000 -0.056 0.000 1.010 571 F HN -0.043 nan 8.300 nan 0.000 0.485 572 K N 0.038 120.532 120.400 0.156 0.000 2.057 572 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 572 K C 1.681 178.312 176.600 0.051 0.000 1.050 572 K CA 1.686 58.017 56.287 0.073 0.000 0.935 572 K CB -0.127 32.392 32.500 0.032 0.000 0.715 572 K HN 0.077 nan 8.250 nan 0.000 0.439 573 D N 0.797 121.211 120.400 0.023 0.000 2.117 573 D HA -0.138 4.500 4.640 -0.003 0.000 0.198 573 D C 1.868 178.200 176.300 0.053 0.000 0.982 573 D CA 0.936 54.933 54.000 -0.004 0.000 0.828 573 D CB -0.099 40.657 40.800 -0.073 0.000 0.967 573 D HN 0.179 nan 8.370 nan 0.000 0.464 574 L N 0.397 121.649 121.223 0.047 0.000 2.131 574 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 574 L C 2.357 179.296 176.870 0.116 0.000 1.092 574 L CA 1.021 55.909 54.840 0.081 0.000 0.759 574 L CB -0.280 41.773 42.059 -0.011 0.000 0.903 574 L HN -0.008 nan 8.230 nan 0.000 0.435 575 A N -0.326 122.559 122.820 0.109 0.000 1.970 575 A HA 0.002 4.320 4.320 -0.003 0.000 0.216 575 A C 2.462 180.201 177.584 0.259 0.000 1.170 575 A CA 1.263 53.378 52.037 0.130 0.000 0.645 575 A CB -0.472 18.578 19.000 0.084 0.000 0.816 575 A HN 0.356 nan 8.150 nan 0.000 0.447 576 A N -1.312 121.612 122.820 0.173 0.000 2.066 576 A HA 0.197 4.515 4.320 -0.003 0.000 0.218 576 A C 0.741 178.451 177.584 0.210 0.000 1.157 576 A CA 0.270 52.396 52.037 0.148 0.000 0.670 576 A CB -0.360 18.683 19.000 0.072 0.000 0.804 576 A HN 0.448 nan 8.150 nan 0.000 0.453 577 F N 2.382 122.353 119.950 0.034 0.000 2.444 577 F HA 0.295 4.819 4.527 -0.004 0.000 0.360 577 F C 0.969 176.800 175.800 0.052 0.000 1.106 577 F CA -1.639 56.372 58.000 0.018 0.000 1.170 577 F CB 0.567 39.563 39.000 -0.006 0.000 1.113 577 F HN 0.374 nan 8.300 nan 0.000 0.521 578 D N 3.854 124.318 120.400 0.108 0.000 2.149 578 D HA -0.222 4.415 4.640 -0.003 0.000 0.198 578 D C 1.356 177.496 176.300 -0.267 0.000 0.990 578 D CA 1.457 55.417 54.000 -0.066 0.000 0.839 578 D CB -0.212 40.568 40.800 -0.033 0.000 0.948 578 D HN 0.402 nan 8.370 nan 0.000 0.460 579 K N -0.033 119.946 120.400 -0.702 0.000 2.280 579 K HA -0.025 4.293 4.320 -0.003 0.000 0.202 579 K C 1.878 178.186 176.600 -0.487 0.000 1.047 579 K CA 1.342 57.228 56.287 -0.669 0.000 0.942 579 K CB -0.122 31.798 32.500 -0.968 0.000 0.739 579 K HN 0.475 nan 8.250 nan 0.000 0.457 580 S N -1.169 114.251 115.700 -0.466 0.000 2.540 580 S HA 0.011 4.478 4.470 -0.003 0.000 0.222 580 S C 1.632 176.204 174.600 -0.046 0.000 1.008 580 S CA -0.405 57.685 58.200 -0.183 0.000 0.939 580 S CB -0.191 62.954 63.200 -0.093 0.000 0.865 580 S HN 0.274 nan 8.310 nan 0.000 0.499 581 H N 2.952 121.973 119.070 -0.081 0.000 2.265 581 H HA -0.176 4.378 4.556 -0.004 0.000 0.293 581 H C 1.024 176.357 175.328 0.009 0.000 1.089 581 H CA 2.547 58.588 56.048 -0.011 0.000 1.244 581 H CB -0.464 29.290 29.762 -0.014 0.000 1.355 581 H HN 0.374 nan 8.280 nan 0.000 0.485 582 D N 0.223 120.660 120.400 0.062 0.000 2.123 582 D HA -0.179 4.459 4.640 -0.003 0.000 0.196 582 D C 2.315 178.600 176.300 -0.025 0.000 0.992 582 D CA 1.177 55.194 54.000 0.028 0.000 0.833 582 D CB -0.446 40.396 40.800 0.071 0.000 0.954 582 D HN 0.564 nan 8.370 nan 0.000 0.455 583 Q N 0.384 120.171 119.800 -0.021 0.000 2.167 583 Q HA -0.068 4.270 4.340 -0.003 0.000 0.202 583 Q C 2.008 178.027 176.000 0.032 0.000 0.970 583 Q CA 1.281 57.084 55.803 -0.000 0.000 0.855 583 Q CB 0.037 28.765 28.738 -0.017 0.000 0.911 583 Q HN 0.191 nan 8.270 nan 0.000 0.438 584 A N -0.118 122.709 122.820 0.012 0.000 1.873 584 A HA -0.127 4.190 4.320 -0.003 0.000 0.215 584 A C 2.199 179.890 177.584 0.178 0.000 1.186 584 A CA 1.486 53.601 52.037 0.130 0.000 0.616 584 A CB -0.831 18.224 19.000 0.092 0.000 0.823 584 A HN 0.291 nan 8.150 nan 0.000 0.442 585 V N 0.118 120.022 119.914 -0.017 0.000 2.332 585 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 585 V C 2.684 178.839 176.094 0.103 0.000 1.055 585 V CA 2.369 64.673 62.300 0.006 0.000 1.038 585 V CB -0.787 30.972 31.823 -0.107 0.000 0.651 585 V HN 0.651 nan 8.190 nan 0.000 0.450 586 R N -0.354 120.189 120.500 0.072 0.000 2.092 586 R HA -0.146 4.192 4.340 -0.003 0.000 0.231 586 R C 2.279 178.654 176.300 0.124 0.000 1.119 586 R CA 1.927 58.073 56.100 0.077 0.000 0.970 586 R CB -0.330 30.001 30.300 0.052 0.000 0.864 586 R HN 0.547 nan 8.270 nan 0.000 0.440 587 T N 0.088 114.755 114.554 0.188 0.000 2.857 587 T HA -0.160 4.188 4.350 -0.003 0.000 0.266 587 T C 1.250 176.148 174.700 0.331 0.000 1.048 587 T CA 1.256 63.516 62.100 0.266 0.000 1.139 587 T CB -0.378 68.631 68.868 0.235 0.000 0.874 587 T HN 0.368 nan 8.240 nan 0.000 0.455 588 Y N 2.325 122.708 120.300 0.139 0.000 2.133 588 Y HA -0.145 4.403 4.550 -0.003 0.000 0.287 588 Y C 2.553 178.447 175.900 -0.010 0.000 1.134 588 Y CA 1.236 59.273 58.100 -0.105 0.000 1.133 588 Y CB -0.588 37.641 38.460 -0.386 0.000 0.987 588 Y HN 0.018 nan 8.280 nan 0.000 0.502 589 Q N 0.725 120.398 119.800 -0.212 0.000 2.096 589 Q HA -0.254 4.083 4.340 -0.003 0.000 0.208 589 Q C 2.058 177.943 176.000 -0.192 0.000 0.993 589 Q CA 2.388 58.032 55.803 -0.264 0.000 0.862 589 Q CB -0.443 28.255 28.738 -0.067 0.000 0.915 589 Q HN 0.723 nan 8.270 nan 0.000 0.416 590 E N -0.780 119.392 120.200 -0.047 0.000 2.152 590 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 590 E C 1.669 178.210 176.600 -0.099 0.000 0.983 590 E CA 0.765 57.141 56.400 -0.041 0.000 0.818 590 E CB -0.070 29.646 29.700 0.027 0.000 0.758 590 E HN 0.504 nan 8.360 nan 0.000 0.467 591 H N 0.229 119.250 119.070 -0.082 0.000 2.562 591 H HA 0.094 4.648 4.556 -0.004 0.000 0.267 591 H C 1.744 177.006 175.328 -0.110 0.000 0.959 591 H CA 0.613 56.636 56.048 -0.041 0.000 1.204 591 H CB 0.231 30.032 29.762 0.065 0.000 1.430 591 H HN -0.032 nan 8.280 nan 0.000 0.545 592 K N 1.063 121.350 120.400 -0.189 0.000 2.052 592 K HA -0.272 4.046 4.320 -0.003 0.000 0.215 592 K C 2.176 178.697 176.600 -0.131 0.000 1.053 592 K CA 1.745 57.850 56.287 -0.304 0.000 0.934 592 K CB -0.241 31.886 32.500 -0.622 0.000 0.717 592 K HN 0.298 nan 8.250 nan 0.000 0.450 593 A N 0.195 122.945 122.820 -0.116 0.000 2.019 593 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 593 A C 1.782 179.349 177.584 -0.029 0.000 1.164 593 A CA 1.872 53.867 52.037 -0.069 0.000 0.644 593 A CB -0.338 18.620 19.000 -0.070 0.000 0.805 593 A HN 0.526 nan 8.150 nan 0.000 0.449 594 S N -1.723 113.969 115.700 -0.013 0.000 2.575 594 S HA 0.549 5.017 4.470 -0.003 0.000 0.237 594 S C 0.359 175.004 174.600 0.075 0.000 0.975 594 S CA -0.490 57.727 58.200 0.028 0.000 0.960 594 S CB -0.297 62.914 63.200 0.017 0.000 0.822 594 S HN 0.410 nan 8.310 nan 0.000 0.472 595 M N 1.275 120.918 119.600 0.071 0.000 2.513 595 M HA 0.373 4.851 4.480 -0.003 0.000 0.291 595 M C 0.236 176.596 176.300 0.099 0.000 1.190 595 M CA -0.738 54.634 55.300 0.120 0.000 0.960 595 M CB 0.601 33.278 32.600 0.129 0.000 1.517 595 M HN 0.346 nan 8.290 nan 0.000 0.499 596 H N 2.464 121.568 119.070 0.056 0.000 2.848 596 H HA 0.076 4.630 4.556 -0.004 0.000 0.341 596 H C -1.778 173.541 175.328 -0.015 0.000 1.060 596 H CA -0.692 55.365 56.048 0.014 0.000 1.444 596 H CB 0.790 30.578 29.762 0.044 0.000 1.446 596 H HN 0.226 nan 8.280 nan 0.000 0.583 597 P HA -0.216 nan 4.420 nan 0.000 0.216 597 P C 1.281 178.569 177.300 -0.020 0.000 1.150 597 P CA 1.169 64.168 63.100 -0.169 0.000 0.843 597 P CB 0.271 31.820 31.700 -0.252 0.000 0.787 598 V N 0.296 120.280 119.914 0.116 0.000 2.379 598 V HA -0.156 3.962 4.120 -0.003 0.000 0.245 598 V C 2.689 178.824 176.094 0.069 0.000 1.044 598 V CA 2.488 64.845 62.300 0.095 0.000 1.036 598 V CB -1.862 30.004 31.823 0.073 0.000 0.664 598 V HN 0.167 nan 8.190 nan 0.000 0.453 599 T N 0.664 115.285 114.554 0.111 0.000 2.746 599 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 599 T C 2.097 176.830 174.700 0.055 0.000 1.039 599 T CA 1.615 63.728 62.100 0.023 0.000 1.142 599 T CB -0.464 68.422 68.868 0.030 0.000 0.866 599 T HN 0.549 nan 8.240 nan 0.000 0.444 600 A N 2.188 125.072 122.820 0.106 0.000 1.883 600 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 600 A C 2.316 179.990 177.584 0.149 0.000 1.186 600 A CA 1.785 53.923 52.037 0.168 0.000 0.624 600 A CB -0.735 18.327 19.000 0.104 0.000 0.822 600 A HN 0.390 nan 8.150 nan 0.000 0.444 601 M N -0.190 119.456 119.600 0.076 0.000 2.086 601 M HA -0.101 4.377 4.480 -0.003 0.000 0.261 601 M C 2.034 178.333 176.300 -0.001 0.000 1.067 601 M CA 1.808 57.138 55.300 0.050 0.000 1.116 601 M CB -0.861 31.763 32.600 0.040 0.000 1.348 601 M HN 0.431 nan 8.290 nan 0.000 0.407 602 L N -0.602 120.607 121.223 -0.022 0.000 2.093 602 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 602 L C 2.404 179.199 176.870 -0.125 0.000 1.085 602 L CA 0.700 55.509 54.840 -0.052 0.000 0.755 602 L CB -0.742 41.289 42.059 -0.047 0.000 0.904 602 L HN 0.102 nan 8.230 nan 0.000 0.435 603 V N 0.127 119.925 119.914 -0.194 0.000 2.515 603 V HA -0.163 3.955 4.120 -0.003 0.000 0.250 603 V C 2.609 178.303 176.094 -0.667 0.000 1.058 603 V CA 1.808 63.856 62.300 -0.420 0.000 1.064 603 V CB -1.143 30.332 31.823 -0.580 0.000 0.675 603 V HN 0.560 nan 8.190 nan 0.000 0.461 604 G N 0.033 108.501 108.800 -0.552 0.000 2.446 604 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.217 604 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.217 604 G C 1.669 176.434 174.900 -0.225 0.000 1.168 604 G CA 0.888 45.737 45.100 -0.418 0.000 0.771 604 G HN 0.472 nan 8.290 nan 0.000 0.551 605 K N 0.247 120.568 120.400 -0.131 0.000 2.057 605 K HA -0.057 4.261 4.320 -0.003 0.000 0.206 605 K C 2.200 178.750 176.600 -0.083 0.000 1.050 605 K CA 1.256 57.503 56.287 -0.067 0.000 0.935 605 K CB -0.141 32.347 32.500 -0.020 0.000 0.715 605 K HN 0.126 nan 8.250 nan 0.000 0.439 606 D N 0.901 121.230 120.400 -0.119 0.000 2.104 606 D HA -0.147 4.490 4.640 -0.003 0.000 0.194 606 D C 1.606 177.846 176.300 -0.101 0.000 0.994 606 D CA 1.130 55.072 54.000 -0.097 0.000 0.830 606 D CB -0.076 40.662 40.800 -0.104 0.000 0.959 606 D HN 0.009 nan 8.370 nan 0.000 0.452 607 L N 0.246 121.358 121.223 -0.184 0.000 2.554 607 L HA 0.078 4.416 4.340 -0.003 0.000 0.226 607 L C 0.462 177.290 176.870 -0.071 0.000 1.137 607 L CA 0.495 55.246 54.840 -0.148 0.000 0.863 607 L CB -0.536 41.347 42.059 -0.292 0.000 0.985 607 L HN 0.022 nan 8.230 nan 0.000 0.451 608 K N -0.349 120.011 120.400 -0.066 0.000 3.239 608 K HA -0.131 4.187 4.320 -0.003 0.000 0.270 608 K C -0.250 176.351 176.600 0.002 0.000 1.049 608 K CA 0.594 56.871 56.287 -0.016 0.000 0.769 608 K CB -2.016 30.491 32.500 0.013 0.000 1.305 608 K HN 0.261 nan 8.250 nan 0.000 0.469 609 V N -2.492 117.416 119.914 -0.010 0.000 2.850 609 V HA 0.766 4.884 4.120 -0.003 0.000 0.315 609 V C 0.419 176.548 176.094 0.059 0.000 1.064 609 V CA -0.446 61.881 62.300 0.046 0.000 0.979 609 V CB 1.927 33.819 31.823 0.116 0.000 1.039 609 V HN 0.498 nan 8.190 nan 0.000 0.452 610 D N 0.000 120.438 120.400 0.064 0.000 6.856 610 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 610 D CA 0.000 54.031 54.000 0.052 0.000 0.868 610 D CB 0.000 40.835 40.800 0.059 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683