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 2v6a_1_G DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLL LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT AVGKLEGERE VTLSFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSAcK WSPELAAAcE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.612 177.584 0.047 0.000 1.274 11 A CA 0.000 52.052 52.037 0.025 0.000 0.836 11 A CB 0.000 19.012 19.000 0.020 0.000 0.831 12 G N 0.215 109.050 108.800 0.058 0.000 3.175 12 G HA2 0.675 4.636 3.960 0.000 0.000 0.255 12 G HA3 0.675 4.636 3.960 0.000 0.000 0.255 12 G C -0.813 174.188 174.900 0.167 0.000 1.352 12 G CA -0.788 44.374 45.100 0.103 0.000 1.037 12 G HN 1.258 nan 8.290 nan 0.000 0.556 13 F N 0.971 120.943 119.950 0.036 0.000 2.424 13 F HA 0.594 5.121 4.527 0.000 0.000 0.356 13 F C 0.280 176.096 175.800 0.026 0.000 1.110 13 F CA -1.156 56.876 58.000 0.052 0.000 1.161 13 F CB 1.058 40.117 39.000 0.098 0.000 1.115 13 F HN 0.215 nan 8.300 nan 0.000 0.507 14 K N 5.959 126.136 120.400 -0.372 0.000 2.425 14 K HA 0.700 5.020 4.320 0.000 0.000 0.259 14 K C -0.713 175.481 176.600 -0.677 0.000 0.978 14 K CA -0.718 55.256 56.287 -0.522 0.000 0.883 14 K CB 0.999 33.369 32.500 -0.216 0.000 1.110 14 K HN 0.782 nan 8.250 nan 0.000 0.436 15 A N 3.000 125.260 122.820 -0.934 0.000 2.498 15 A HA 0.595 4.916 4.320 0.000 0.000 0.239 15 A C 0.520 177.969 177.584 -0.224 0.000 1.068 15 A CA 0.891 52.623 52.037 -0.507 0.000 0.766 15 A CB -0.052 18.745 19.000 -0.339 0.000 1.003 15 A HN 1.040 nan 8.150 nan 0.000 0.497 16 G N -0.649 108.073 108.800 -0.131 0.000 2.355 16 G HA2 0.336 4.296 3.960 0.000 0.000 0.619 16 G HA3 0.336 4.296 3.960 0.000 0.000 0.619 16 G C -0.979 173.857 174.900 -0.107 0.000 1.337 16 G CA -0.426 44.615 45.100 -0.098 0.000 0.993 16 G HN 1.396 nan 8.290 nan 0.000 0.599 17 V N 1.441 121.317 119.914 -0.062 0.000 2.498 17 V HA 0.627 4.747 4.120 0.000 0.000 0.279 17 V C 0.675 176.734 176.094 -0.057 0.000 1.048 17 V CA 0.521 62.787 62.300 -0.057 0.000 0.967 17 V CB 1.074 32.929 31.823 0.053 0.000 0.988 17 V HN 1.043 nan 8.190 nan 0.000 0.473 18 K N 2.047 122.393 120.400 -0.090 0.000 2.433 18 K HA 0.633 4.953 4.320 0.000 0.000 0.252 18 K C -1.311 175.225 176.600 -0.107 0.000 1.015 18 K CA -1.100 55.145 56.287 -0.070 0.000 0.860 18 K CB 1.576 34.048 32.500 -0.047 0.000 1.359 18 K HN 0.319 nan 8.250 nan 0.000 0.452 19 D N 0.984 121.355 120.400 -0.049 0.000 2.455 19 D HA 0.013 4.654 4.640 0.000 0.000 0.241 19 D C 0.536 176.848 176.300 0.019 0.000 1.138 19 D CA 0.225 54.213 54.000 -0.020 0.000 0.877 19 D CB 0.213 41.033 40.800 0.032 0.000 1.187 19 D HN 0.461 nan 8.370 nan 0.000 0.451 20 Y N 1.413 121.766 120.300 0.088 0.000 2.256 20 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 20 Y C 2.417 178.432 175.900 0.192 0.000 1.155 20 Y CA 1.243 59.434 58.100 0.152 0.000 1.203 20 Y CB -0.266 38.222 38.460 0.047 0.000 0.980 20 Y HN 0.467 nan 8.280 nan 0.000 0.530 21 R N 0.552 121.212 120.500 0.266 0.000 2.193 21 R HA -0.139 4.201 4.340 0.000 0.000 0.229 21 R C 1.565 177.979 176.300 0.191 0.000 1.110 21 R CA 1.594 57.826 56.100 0.221 0.000 0.988 21 R CB -1.020 29.350 30.300 0.116 0.000 0.871 21 R HN 0.368 nan 8.270 nan 0.000 0.458 22 L N 0.683 121.984 121.223 0.130 0.000 2.275 22 L HA -0.036 4.304 4.340 0.000 0.000 0.215 22 L C 1.440 178.318 176.870 0.012 0.000 1.119 22 L CA 1.299 56.178 54.840 0.065 0.000 0.790 22 L CB -0.089 41.992 42.059 0.036 0.000 0.919 22 L HN 0.294 nan 8.230 nan 0.000 0.443 23 T N -3.183 111.370 114.554 -0.001 0.000 2.987 23 T HA 0.065 4.415 4.350 0.000 0.000 0.248 23 T C 0.938 175.417 174.700 -0.368 0.000 0.997 23 T CA 0.256 62.205 62.100 -0.250 0.000 1.013 23 T CB 0.177 68.783 68.868 -0.436 0.000 1.077 23 T HN 0.108 nan 8.240 nan 0.000 0.483 24 Y N -0.365 119.977 120.300 0.069 0.000 2.481 24 Y HA 0.425 4.975 4.550 0.000 0.000 0.247 24 Y C -0.048 175.901 175.900 0.082 0.000 1.151 24 Y CA -1.195 56.928 58.100 0.038 0.000 1.238 24 Y CB 0.518 38.997 38.460 0.031 0.000 1.179 24 Y HN 0.164 nan 8.280 nan 0.000 0.524 25 Y N 2.307 122.654 120.300 0.079 0.000 2.434 25 Y HA 0.416 4.966 4.550 0.000 0.000 0.341 25 Y C 0.034 175.951 175.900 0.029 0.000 0.965 25 Y CA -1.448 56.678 58.100 0.043 0.000 1.205 25 Y CB 0.635 39.114 38.460 0.032 0.000 1.121 25 Y HN 0.037 nan 8.280 nan 0.000 0.507 26 T N 5.544 119.913 114.554 -0.309 0.000 3.317 26 T HA 0.279 4.629 4.350 0.000 0.000 0.361 26 T C -2.343 172.215 174.700 -0.237 0.000 1.499 26 T CA -1.803 60.143 62.100 -0.256 0.000 1.529 26 T CB 1.056 69.852 68.868 -0.120 0.000 0.997 26 T HN 0.458 nan 8.240 nan 0.000 0.624 27 P HA 0.060 nan 4.420 nan 0.000 0.230 27 P C 0.184 177.454 177.300 -0.050 0.000 1.158 27 P CA 0.677 63.619 63.100 -0.263 0.000 0.769 27 P CB 0.236 31.717 31.700 -0.365 0.000 0.807 28 D N -1.903 118.473 120.400 -0.041 0.000 2.349 28 D HA 0.006 4.646 4.640 0.000 0.000 0.214 28 D C 0.349 176.671 176.300 0.038 0.000 1.063 28 D CA -0.298 53.701 54.000 -0.002 0.000 0.847 28 D CB -0.586 40.203 40.800 -0.019 0.000 0.933 28 D HN 0.180 nan 8.370 nan 0.000 0.513 29 Y N 1.808 122.073 120.300 -0.059 0.000 2.544 29 Y HA 0.129 4.679 4.550 0.000 0.000 0.330 29 Y C -0.138 175.696 175.900 -0.109 0.000 1.136 29 Y CA -0.302 57.752 58.100 -0.076 0.000 1.417 29 Y CB 0.559 38.980 38.460 -0.065 0.000 1.229 29 Y HN -0.328 nan 8.280 nan 0.000 0.532 30 V N 8.608 128.103 119.914 -0.699 0.000 2.364 30 V HA 0.188 4.308 4.120 0.000 0.000 0.272 30 V C -0.170 175.273 176.094 -1.086 0.000 1.036 30 V CA -0.804 61.101 62.300 -0.659 0.000 0.880 30 V CB 0.608 32.206 31.823 -0.375 0.000 0.991 30 V HN 0.732 nan 8.190 nan 0.000 0.460 31 V N 4.226 123.639 119.914 -0.835 0.000 2.763 31 V HA 0.348 4.468 4.120 0.000 0.000 0.306 31 V C 0.498 176.358 176.094 -0.389 0.000 1.059 31 V CA -0.449 61.461 62.300 -0.649 0.000 1.138 31 V CB 0.077 31.609 31.823 -0.485 0.000 0.940 31 V HN 0.841 nan 8.190 nan 0.000 0.489 32 R N 2.821 123.187 120.500 -0.224 0.000 2.500 32 R HA 0.297 4.637 4.340 0.000 0.000 0.275 32 R C 0.337 176.587 176.300 -0.083 0.000 1.051 32 R CA -0.529 55.499 56.100 -0.120 0.000 1.088 32 R CB 0.626 30.904 30.300 -0.036 0.000 1.063 32 R HN 0.770 nan 8.270 nan 0.000 0.511 33 D N 0.469 120.830 120.400 -0.064 0.000 2.350 33 D HA -0.092 4.548 4.640 0.000 0.000 0.216 33 D C 1.370 177.653 176.300 -0.030 0.000 0.968 33 D CA 1.331 55.303 54.000 -0.047 0.000 0.894 33 D CB 0.159 40.941 40.800 -0.031 0.000 0.909 33 D HN 0.631 nan 8.370 nan 0.000 0.520 34 T N -2.849 111.697 114.554 -0.013 0.000 3.040 34 T HA 0.049 4.399 4.350 0.000 0.000 0.250 34 T C 0.484 175.193 174.700 0.014 0.000 1.058 34 T CA -0.532 61.575 62.100 0.011 0.000 0.988 34 T CB 0.396 69.284 68.868 0.033 0.000 0.993 34 T HN -0.234 nan 8.240 nan 0.000 0.519 35 D N 1.786 122.191 120.400 0.009 0.000 2.414 35 D HA 0.321 4.961 4.640 0.000 0.000 0.242 35 D C -0.172 176.117 176.300 -0.018 0.000 1.129 35 D CA -0.404 53.621 54.000 0.042 0.000 0.885 35 D CB 0.701 41.537 40.800 0.061 0.000 1.198 35 D HN 0.185 nan 8.370 nan 0.000 0.437 36 I N 2.102 122.682 120.570 0.015 0.000 2.371 36 I HA 0.126 4.297 4.170 0.000 0.000 0.290 36 I C 0.109 176.254 176.117 0.046 0.000 1.028 36 I CA -0.083 61.155 61.300 -0.102 0.000 1.345 36 I CB 0.461 38.255 38.000 -0.343 0.000 1.407 36 I HN 0.057 nan 8.210 nan 0.000 0.501 37 L N 6.070 127.187 121.223 -0.177 0.000 2.334 37 L HA 0.888 5.228 4.340 0.000 0.000 0.276 37 L C -0.070 176.677 176.870 -0.204 0.000 1.014 37 L CA -0.800 53.938 54.840 -0.170 0.000 0.815 37 L CB 1.584 43.315 42.059 -0.546 0.000 1.268 37 L HN 0.654 nan 8.230 nan 0.000 0.428 38 A N 1.854 124.757 122.820 0.138 0.000 2.386 38 A HA 0.877 5.197 4.320 0.000 0.000 0.311 38 A C -0.715 176.941 177.584 0.120 0.000 1.068 38 A CA -0.548 51.516 52.037 0.045 0.000 0.743 38 A CB 1.722 20.702 19.000 -0.033 0.000 1.258 38 A HN 0.752 nan 8.150 nan 0.000 0.429 39 A N 1.844 124.613 122.820 -0.086 0.000 2.267 39 A HA 0.722 5.042 4.320 0.000 0.000 0.315 39 A C -1.133 176.098 177.584 -0.588 0.000 1.297 39 A CA -0.275 51.479 52.037 -0.471 0.000 0.865 39 A CB -0.169 18.357 19.000 -0.790 0.000 1.165 39 A HN 0.618 nan 8.150 nan 0.000 0.513 40 F N 1.345 121.083 119.950 -0.354 0.000 2.436 40 F HA 0.488 5.015 4.527 0.000 0.000 0.340 40 F C 0.929 176.573 175.800 -0.260 0.000 1.113 40 F CA -0.360 57.478 58.000 -0.269 0.000 1.022 40 F CB 1.705 40.561 39.000 -0.240 0.000 1.128 40 F HN 0.602 nan 8.300 nan 0.000 0.466 41 R N 5.936 126.432 120.500 -0.007 0.000 2.205 41 R HA 0.470 4.810 4.340 0.000 0.000 0.342 41 R C -0.908 175.407 176.300 0.025 0.000 1.058 41 R CA -0.403 55.697 56.100 -0.000 0.000 0.904 41 R CB 0.378 30.683 30.300 0.009 0.000 1.089 41 R HN 0.846 nan 8.270 nan 0.000 0.471 42 M N 1.770 121.390 119.600 0.033 0.000 2.456 42 M HA 0.439 4.919 4.480 0.000 0.000 0.324 42 M C -1.148 175.200 176.300 0.080 0.000 1.124 42 M CA -0.497 54.808 55.300 0.008 0.000 0.959 42 M CB 2.450 35.005 32.600 -0.075 0.000 1.692 42 M HN 0.172 nan 8.290 nan 0.000 0.444 43 T N 3.241 117.829 114.554 0.058 0.000 2.963 43 T HA 0.469 4.820 4.350 0.000 0.000 0.343 43 T C -2.635 172.105 174.700 0.066 0.000 1.146 43 T CA -1.160 60.989 62.100 0.081 0.000 1.016 43 T CB 0.516 69.424 68.868 0.067 0.000 1.046 43 T HN 0.481 nan 8.240 nan 0.000 0.496 44 P HA 0.130 nan 4.420 nan 0.000 0.272 44 P C 0.155 177.482 177.300 0.045 0.000 1.223 44 P CA -0.576 62.546 63.100 0.037 0.000 0.784 44 P CB 0.555 32.266 31.700 0.020 0.000 0.923 45 Q N 2.375 122.193 119.800 0.030 0.000 2.432 45 Q HA 0.114 4.454 4.340 0.000 0.000 0.264 45 Q C -1.899 174.119 176.000 0.031 0.000 1.035 45 Q CA -1.156 54.665 55.803 0.030 0.000 0.908 45 Q CB -0.651 28.104 28.738 0.027 0.000 1.280 45 Q HN 0.365 nan 8.270 nan 0.000 0.455 46 P HA -0.036 nan 4.420 nan 0.000 0.265 46 P C 0.565 177.877 177.300 0.021 0.000 1.193 46 P CA 0.852 63.969 63.100 0.028 0.000 0.765 46 P CB 0.403 32.117 31.700 0.024 0.000 0.823 47 G N 1.264 110.075 108.800 0.019 0.000 2.217 47 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 47 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 47 G C -0.107 174.795 174.900 0.004 0.000 0.990 47 G CA -0.032 45.075 45.100 0.012 0.000 0.627 47 G HN 0.549 nan 8.290 nan 0.000 0.522 48 V N 2.855 122.769 119.914 -0.000 0.000 2.364 48 V HA 0.460 4.580 4.120 0.000 0.000 0.272 48 V C -1.584 174.476 176.094 -0.058 0.000 1.036 48 V CA -1.552 60.737 62.300 -0.018 0.000 0.880 48 V CB 1.318 33.135 31.823 -0.011 0.000 0.991 48 V HN 0.142 nan 8.190 nan 0.000 0.460 49 P HA 0.154 nan 4.420 nan 0.000 0.268 49 P C -1.866 175.284 177.300 -0.250 0.000 1.205 49 P CA -1.282 61.731 63.100 -0.144 0.000 0.771 49 P CB 0.232 31.855 31.700 -0.128 0.000 0.858 50 P HA -0.191 nan 4.420 nan 0.000 0.216 50 P C 0.951 177.957 177.300 -0.489 0.000 1.150 50 P CA 1.595 64.323 63.100 -0.620 0.000 0.837 50 P CB 0.147 31.110 31.700 -1.229 0.000 0.786 51 E N 0.074 119.969 120.200 -0.509 0.000 2.118 51 E HA -0.208 4.142 4.350 0.000 0.000 0.195 51 E C 2.111 178.451 176.600 -0.432 0.000 0.992 51 E CA 1.307 57.281 56.400 -0.710 0.000 0.804 51 E CB -0.693 28.484 29.700 -0.872 0.000 0.741 51 E HN 0.304 nan 8.360 nan 0.000 0.458 52 E N -0.068 119.976 120.200 -0.259 0.000 2.072 52 E HA -0.098 4.252 4.350 0.000 0.000 0.190 52 E C 1.722 178.243 176.600 -0.131 0.000 0.982 52 E CA 1.033 57.367 56.400 -0.110 0.000 0.803 52 E CB -0.398 29.280 29.700 -0.037 0.000 0.755 52 E HN 0.253 nan 8.360 nan 0.000 0.453 53 C N -0.097 119.088 119.300 -0.192 0.000 2.432 53 C HA -0.020 4.440 4.460 0.000 0.000 0.277 53 C C 2.643 177.452 174.990 -0.302 0.000 1.249 53 C CA 1.198 60.079 59.018 -0.229 0.000 1.725 53 C CB -1.359 26.256 27.740 -0.209 0.000 2.028 53 C HN 0.699 nan 8.230 nan 0.000 0.477 54 G N 0.138 108.770 108.800 -0.280 0.000 2.418 54 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 54 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 54 G C 1.880 176.646 174.900 -0.223 0.000 1.158 54 G CA 1.074 46.024 45.100 -0.250 0.000 0.771 54 G HN 0.629 nan 8.290 nan 0.000 0.545 55 A N 1.182 123.910 122.820 -0.153 0.000 1.902 55 A HA 0.238 4.558 4.320 0.000 0.000 0.217 55 A C 2.817 180.201 177.584 -0.333 0.000 1.181 55 A CA 2.301 54.303 52.037 -0.057 0.000 0.623 55 A CB -0.778 18.292 19.000 0.116 0.000 0.818 55 A HN 0.790 nan 8.150 nan 0.000 0.443 56 A N -0.587 121.904 122.820 -0.549 0.000 1.902 56 A HA 0.005 4.325 4.320 0.000 0.000 0.217 56 A C 2.236 179.217 177.584 -1.004 0.000 1.181 56 A CA 1.770 53.108 52.037 -1.167 0.000 0.623 56 A CB -0.941 17.501 19.000 -0.929 0.000 0.818 56 A HN 0.386 nan 8.150 nan 0.000 0.443 57 V N -0.074 119.391 119.914 -0.747 0.000 2.295 57 V HA -0.270 3.850 4.120 0.000 0.000 0.246 57 V C 3.077 178.841 176.094 -0.549 0.000 1.049 57 V CA 2.021 63.880 62.300 -0.735 0.000 1.024 57 V CB -1.307 30.021 31.823 -0.824 0.000 0.648 57 V HN 0.624 nan 8.190 nan 0.000 0.447 58 A N -0.030 122.534 122.820 -0.427 0.000 1.883 58 A HA -0.166 4.155 4.320 0.000 0.000 0.217 58 A C 2.432 179.782 177.584 -0.389 0.000 1.186 58 A CA 2.370 54.233 52.037 -0.290 0.000 0.624 58 A CB -0.886 18.028 19.000 -0.144 0.000 0.822 58 A HN 0.585 nan 8.150 nan 0.000 0.444 59 A N -0.568 121.800 122.820 -0.754 0.000 1.858 59 A HA -0.139 4.181 4.320 0.000 0.000 0.216 59 A C 1.862 179.107 177.584 -0.564 0.000 1.190 59 A CA 1.577 52.906 52.037 -1.179 0.000 0.617 59 A CB -0.417 17.769 19.000 -1.357 0.000 0.827 59 A HN 0.486 nan 8.150 nan 0.000 0.443 60 E N 0.296 120.179 120.200 -0.529 0.000 2.502 60 E HA -0.025 4.325 4.350 0.000 0.000 0.194 60 E C 1.355 177.868 176.600 -0.146 0.000 1.062 60 E CA 0.849 57.071 56.400 -0.296 0.000 0.867 60 E CB -0.038 29.389 29.700 -0.456 0.000 0.888 60 E HN 0.716 nan 8.360 nan 0.000 0.510 61 S N -0.945 114.680 115.700 -0.124 0.000 2.554 61 S HA 0.129 4.600 4.470 0.000 0.000 0.226 61 S C 1.395 176.072 174.600 0.130 0.000 0.980 61 S CA 0.239 58.468 58.200 0.048 0.000 0.939 61 S CB 0.340 63.635 63.200 0.159 0.000 0.832 61 S HN 0.139 nan 8.310 nan 0.000 0.486 62 S N 1.482 117.214 115.700 0.054 0.000 4.207 62 S HA 0.172 4.642 4.470 0.000 0.000 0.177 62 S C 1.360 175.979 174.600 0.031 0.000 0.981 62 S CA 0.592 58.844 58.200 0.087 0.000 1.097 62 S CB -0.229 63.075 63.200 0.172 0.000 1.525 62 S HN 0.516 nan 8.310 nan 0.000 0.686 63 T N -1.030 113.556 114.554 0.055 0.000 2.969 63 T HA 0.482 4.832 4.350 0.000 0.000 0.258 63 T C 0.799 175.548 174.700 0.083 0.000 0.962 63 T CA 0.375 62.523 62.100 0.082 0.000 0.903 63 T CB 0.160 69.133 68.868 0.176 0.000 1.177 63 T HN 0.717 nan 8.240 nan 0.000 0.511 64 G N 0.304 109.114 108.800 0.017 0.000 2.434 64 G HA2 0.571 4.531 3.960 0.000 0.000 0.330 64 G HA3 0.571 4.531 3.960 0.000 0.000 0.330 64 G C -0.833 174.122 174.900 0.091 0.000 1.155 64 G CA -0.262 44.874 45.100 0.061 0.000 0.917 64 G HN 0.265 nan 8.290 nan 0.000 0.493 65 T N -1.038 113.602 114.554 0.142 0.000 2.645 65 T HA 0.425 4.775 4.350 0.000 0.000 0.273 65 T C 0.613 175.449 174.700 0.227 0.000 0.960 65 T CA -0.455 61.777 62.100 0.221 0.000 1.051 65 T CB 0.757 69.713 68.868 0.148 0.000 1.366 65 T HN 0.677 nan 8.240 nan 0.000 0.536 66 W N 0.710 122.103 121.300 0.155 0.000 2.905 66 W HA 0.322 4.982 4.660 0.000 0.000 0.251 66 W C 0.281 176.772 176.519 -0.046 0.000 1.305 66 W CA 0.329 57.720 57.345 0.076 0.000 1.465 66 W CB -0.991 28.538 29.460 0.115 0.000 1.122 66 W HN 0.531 nan 8.180 nan 0.000 0.659 67 T N 0.808 114.930 114.554 -0.720 0.000 2.883 67 T HA 0.332 4.682 4.350 0.000 0.000 0.301 67 T C -0.520 173.953 174.700 -0.378 0.000 1.158 67 T CA -0.300 61.386 62.100 -0.689 0.000 1.007 67 T CB 1.866 69.944 68.868 -1.317 0.000 1.186 67 T HN -0.224 nan 8.240 nan 0.000 0.499 68 T N 2.559 117.003 114.554 -0.183 0.000 2.870 68 T HA 0.476 4.826 4.350 0.000 0.000 0.300 68 T C 0.203 174.966 174.700 0.105 0.000 0.989 68 T CA -0.391 61.709 62.100 -0.001 0.000 1.139 68 T CB 0.272 69.184 68.868 0.074 0.000 0.920 68 T HN 0.670 nan 8.240 nan 0.000 0.537 69 V N 2.864 122.793 119.914 0.025 0.000 2.581 69 V HA 0.495 4.615 4.120 0.000 0.000 0.303 69 V C 1.141 177.068 176.094 -0.279 0.000 1.041 69 V CA -1.142 61.083 62.300 -0.125 0.000 0.907 69 V CB 1.342 33.009 31.823 -0.260 0.000 0.994 69 V HN 1.054 nan 8.190 nan 0.000 0.442 70 W N 2.323 123.171 121.300 -0.753 0.000 2.467 70 W HA -0.074 4.586 4.660 0.000 0.000 0.275 70 W C 1.453 177.725 176.519 -0.412 0.000 1.239 70 W CA 1.320 58.046 57.345 -1.031 0.000 1.266 70 W CB -1.612 26.916 29.460 -1.553 0.000 1.112 70 W HN 0.749 nan 8.180 nan 0.000 0.576 71 T N -0.968 112.936 114.554 -1.084 0.000 2.929 71 T HA -0.212 4.138 4.350 0.000 0.000 0.271 71 T C 1.128 175.606 174.700 -0.370 0.000 1.085 71 T CA 1.558 63.091 62.100 -0.945 0.000 1.125 71 T CB -0.627 67.608 68.868 -1.055 0.000 0.874 71 T HN -0.083 nan 8.240 nan 0.000 0.494 72 D N 2.069 122.321 120.400 -0.246 0.000 2.190 72 D HA -0.062 4.578 4.640 0.000 0.000 0.200 72 D C 2.312 178.591 176.300 -0.035 0.000 0.992 72 D CA 1.439 55.380 54.000 -0.097 0.000 0.854 72 D CB -0.898 39.880 40.800 -0.036 0.000 0.936 72 D HN 0.613 nan 8.370 nan 0.000 0.462 73 G N 0.033 108.830 108.800 -0.005 0.000 2.509 73 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 73 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 73 G C 1.635 176.563 174.900 0.048 0.000 1.124 73 G CA 0.000 45.130 45.100 0.049 0.000 0.776 73 G HN 0.276 nan 8.290 nan 0.000 0.547 74 L N -0.313 120.924 121.223 0.024 0.000 2.313 74 L HA 0.146 4.486 4.340 0.000 0.000 0.214 74 L C 1.785 178.669 176.870 0.023 0.000 1.119 74 L CA 0.515 55.372 54.840 0.029 0.000 0.809 74 L CB 0.026 42.090 42.059 0.007 0.000 0.933 74 L HN 0.229 nan 8.230 nan 0.000 0.449 75 T N -2.459 112.107 114.554 0.021 0.000 2.718 75 T HA 0.278 4.628 4.350 0.000 0.000 0.267 75 T C -0.381 174.372 174.700 0.088 0.000 0.957 75 T CA -0.455 61.687 62.100 0.071 0.000 1.025 75 T CB 1.897 70.802 68.868 0.061 0.000 1.355 75 T HN -0.113 nan 8.240 nan 0.000 0.572 76 S N 1.553 117.344 115.700 0.152 0.000 2.577 76 S HA 0.353 4.823 4.470 0.000 0.000 0.294 76 S C 0.859 175.506 174.600 0.079 0.000 1.161 76 S CA -0.702 57.535 58.200 0.061 0.000 1.143 76 S CB 0.301 63.488 63.200 -0.022 0.000 0.991 76 S HN 0.570 nan 8.310 nan 0.000 0.475 77 L N 4.344 125.595 121.223 0.047 0.000 2.079 77 L HA -0.003 4.337 4.340 0.000 0.000 0.210 77 L C 1.745 178.588 176.870 -0.044 0.000 1.081 77 L CA 1.949 56.807 54.840 0.029 0.000 0.752 77 L CB -0.508 41.534 42.059 -0.029 0.000 0.896 77 L HN 0.596 nan 8.230 nan 0.000 0.433 78 D N -0.897 119.454 120.400 -0.083 0.000 2.133 78 D HA -0.246 4.394 4.640 0.000 0.000 0.195 78 D C 2.328 178.535 176.300 -0.156 0.000 0.997 78 D CA 1.217 55.147 54.000 -0.118 0.000 0.840 78 D CB -0.107 40.637 40.800 -0.094 0.000 0.947 78 D HN 0.295 nan 8.370 nan 0.000 0.452 79 R N -0.942 119.419 120.500 -0.233 0.000 2.092 79 R HA -0.124 4.217 4.340 0.000 0.000 0.231 79 R C 1.446 177.462 176.300 -0.472 0.000 1.119 79 R CA 1.110 56.950 56.100 -0.433 0.000 0.970 79 R CB -0.004 29.863 30.300 -0.721 0.000 0.864 79 R HN 0.254 nan 8.270 nan 0.000 0.440 80 Y N 0.520 120.798 120.300 -0.036 0.000 2.498 80 Y HA 0.143 4.694 4.550 0.000 0.000 0.259 80 Y C 0.193 176.084 175.900 -0.014 0.000 1.086 80 Y CA -0.240 57.843 58.100 -0.028 0.000 1.287 80 Y CB 0.148 38.590 38.460 -0.029 0.000 1.146 80 Y HN -0.053 nan 8.280 nan 0.000 0.523 81 K N 1.252 121.710 120.400 0.096 0.000 2.436 81 K HA 0.297 4.617 4.320 0.000 0.000 0.275 81 K C 0.623 177.257 176.600 0.056 0.000 0.999 81 K CA 0.131 56.490 56.287 0.121 0.000 0.980 81 K CB 0.538 33.037 32.500 -0.001 0.000 0.919 81 K HN 0.139 nan 8.250 nan 0.000 0.484 82 G N 2.469 111.334 108.800 0.109 0.000 2.483 82 G HA2 0.204 4.164 3.960 0.000 0.000 0.248 82 G HA3 0.204 4.164 3.960 0.000 0.000 0.248 82 G C -0.758 174.108 174.900 -0.056 0.000 1.248 82 G CA -0.886 44.151 45.100 -0.105 0.000 0.838 82 G HN 0.642 nan 8.290 nan 0.000 0.566 83 R N 0.456 120.847 120.500 -0.182 0.000 2.502 83 R HA 0.283 4.623 4.340 0.000 0.000 0.300 83 R C -1.016 175.303 176.300 0.033 0.000 0.984 83 R CA -0.652 55.386 56.100 -0.105 0.000 0.882 83 R CB 1.784 31.870 30.300 -0.357 0.000 1.180 83 R HN 0.520 nan 8.270 nan 0.000 0.444 84 C N 5.231 124.580 119.300 0.082 0.000 2.442 84 C HA 0.231 4.691 4.460 0.000 0.000 0.362 84 C C 1.034 176.128 174.990 0.173 0.000 1.242 84 C CA -0.435 58.656 59.018 0.122 0.000 1.741 84 C CB -1.177 26.649 27.740 0.143 0.000 2.378 84 C HN 0.995 nan 8.230 nan 0.000 0.549 85 Y N 2.159 122.547 120.300 0.147 0.000 2.444 85 Y HA 0.521 5.071 4.550 0.000 0.000 0.249 85 Y C 0.188 176.163 175.900 0.125 0.000 1.134 85 Y CA -0.323 57.840 58.100 0.106 0.000 1.261 85 Y CB 0.037 38.618 38.460 0.202 0.000 1.143 85 Y HN 0.540 nan 8.280 nan 0.000 0.523 86 D N 0.474 120.816 120.400 -0.096 0.000 2.769 86 D HA 0.458 5.098 4.640 0.000 0.000 0.219 86 D C -1.670 174.742 176.300 0.187 0.000 1.245 86 D CA -0.388 53.642 54.000 0.051 0.000 0.801 86 D CB 1.838 42.590 40.800 -0.080 0.000 1.598 86 D HN 0.176 nan 8.370 nan 0.000 0.485 87 I N 2.502 123.203 120.570 0.220 0.000 2.499 87 I HA 0.334 4.504 4.170 0.000 0.000 0.288 87 I C -0.559 175.689 176.117 0.219 0.000 1.048 87 I CA -0.778 60.638 61.300 0.194 0.000 1.062 87 I CB 2.035 40.075 38.000 0.066 0.000 1.238 87 I HN 0.322 nan 8.210 nan 0.000 0.426 88 E N 7.609 127.967 120.200 0.264 0.000 2.210 88 E HA 0.551 4.902 4.350 0.000 0.000 0.266 88 E C -2.887 173.854 176.600 0.235 0.000 0.883 88 E CA -2.157 54.383 56.400 0.233 0.000 0.761 88 E CB 2.301 32.131 29.700 0.217 0.000 1.156 88 E HN 0.152 nan 8.360 nan 0.000 0.412 89 P HA -0.011 nan 4.420 nan 0.000 0.269 89 P C -0.195 177.083 177.300 -0.037 0.000 1.209 89 P CA -0.386 62.722 63.100 0.013 0.000 0.776 89 P CB 0.900 32.603 31.700 0.007 0.000 0.876 90 V N 4.901 124.734 119.914 -0.134 0.000 2.406 90 V HA 0.207 4.327 4.120 0.000 0.000 0.272 90 V C -1.939 174.111 176.094 -0.072 0.000 1.043 90 V CA -1.765 60.494 62.300 -0.069 0.000 0.915 90 V CB 0.612 32.395 31.823 -0.067 0.000 0.988 90 V HN 0.535 nan 8.190 nan 0.000 0.466 91 P HA 0.248 nan 4.420 nan 0.000 0.268 91 P C 0.977 178.259 177.300 -0.030 0.000 1.204 91 P CA 1.015 64.097 63.100 -0.030 0.000 0.768 91 P CB 0.702 32.392 31.700 -0.016 0.000 0.842 92 G N 0.962 109.744 108.800 -0.030 0.000 2.179 92 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 92 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 92 G C -0.086 174.795 174.900 -0.033 0.000 0.977 92 G CA -0.185 44.901 45.100 -0.024 0.000 0.641 92 G HN 0.557 nan 8.290 nan 0.000 0.533 93 E N 0.527 120.692 120.200 -0.058 0.000 2.222 93 E HA 0.338 4.689 4.350 0.000 0.000 0.267 93 E C 0.413 176.945 176.600 -0.115 0.000 0.884 93 E CA -0.157 56.196 56.400 -0.078 0.000 0.764 93 E CB 1.539 31.183 29.700 -0.093 0.000 1.169 93 E HN 0.387 nan 8.360 nan 0.000 0.413 94 D N 0.649 120.994 120.400 -0.092 0.000 2.305 94 D HA -0.074 4.566 4.640 0.000 0.000 0.206 94 D C 0.653 176.876 176.300 -0.128 0.000 0.974 94 D CA 0.372 54.320 54.000 -0.087 0.000 0.871 94 D CB 0.358 41.136 40.800 -0.036 0.000 0.947 94 D HN 0.255 nan 8.370 nan 0.000 0.516 95 N N -0.331 118.281 118.700 -0.146 0.000 2.387 95 N HA 0.053 4.793 4.740 0.000 0.000 0.259 95 N C -1.072 174.348 175.510 -0.149 0.000 1.369 95 N CA -0.174 52.814 53.050 -0.104 0.000 0.867 95 N CB 0.698 39.191 38.487 0.011 0.000 1.341 95 N HN 0.031 nan 8.380 nan 0.000 0.495 96 Q N 0.235 119.837 119.800 -0.329 0.000 2.309 96 Q HA 0.410 4.750 4.340 0.000 0.000 0.264 96 Q C -1.360 174.333 176.000 -0.512 0.000 1.008 96 Q CA -0.645 55.014 55.803 -0.241 0.000 0.853 96 Q CB 1.966 30.637 28.738 -0.112 0.000 1.314 96 Q HN 0.220 nan 8.270 nan 0.000 0.448 97 Y N 0.602 120.896 120.300 -0.009 0.000 2.553 97 Y HA 0.421 4.971 4.550 0.000 0.000 0.347 97 Y C -0.397 175.487 175.900 -0.027 0.000 1.019 97 Y CA -1.140 56.954 58.100 -0.009 0.000 1.032 97 Y CB 1.397 39.843 38.460 -0.025 0.000 1.284 97 Y HN 0.409 nan 8.280 nan 0.000 0.466 98 I N 2.569 123.218 120.570 0.132 0.000 2.304 98 I HA 0.476 4.646 4.170 0.000 0.000 0.291 98 I C 0.056 176.139 176.117 -0.058 0.000 1.018 98 I CA -0.737 60.545 61.300 -0.030 0.000 1.260 98 I CB 0.494 38.455 38.000 -0.065 0.000 1.390 98 I HN 0.697 nan 8.210 nan 0.000 0.475 99 A N 7.404 130.156 122.820 -0.113 0.000 2.276 99 A HA 0.641 4.961 4.320 0.000 0.000 0.316 99 A C -1.205 176.275 177.584 -0.173 0.000 1.229 99 A CA -0.379 51.615 52.037 -0.070 0.000 0.851 99 A CB 0.342 19.307 19.000 -0.058 0.000 1.165 99 A HN 0.537 nan 8.150 nan 0.000 0.513 100 Y N 1.533 121.763 120.300 -0.117 0.000 2.328 100 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 100 Y C 0.111 175.839 175.900 -0.288 0.000 1.008 100 Y CA -0.312 57.644 58.100 -0.239 0.000 1.129 100 Y CB 1.883 39.951 38.460 -0.653 0.000 1.185 100 Y HN 0.396 nan 8.280 nan 0.000 0.476 101 V N 3.025 123.051 119.914 0.188 0.000 2.588 101 V HA 0.788 4.908 4.120 0.000 0.000 0.304 101 V C -0.417 175.815 176.094 0.231 0.000 1.042 101 V CA -1.077 61.307 62.300 0.140 0.000 0.877 101 V CB 1.639 33.474 31.823 0.020 0.000 0.996 101 V HN 0.847 nan 8.190 nan 0.000 0.425 102 A N 4.217 127.147 122.820 0.183 0.000 2.304 102 A HA 0.896 5.216 4.320 0.000 0.000 0.323 102 A C -1.308 176.172 177.584 -0.173 0.000 1.195 102 A CA -0.326 51.769 52.037 0.097 0.000 0.826 102 A CB 0.629 19.718 19.000 0.148 0.000 1.184 102 A HN 0.727 nan 8.150 nan 0.000 0.496 106 D N 1.756 122.247 120.400 0.151 0.000 2.309 106 D HA -0.034 4.606 4.640 0.000 0.000 0.212 106 D C 2.001 178.335 176.300 0.056 0.000 0.968 106 D CA 1.158 55.246 54.000 0.147 0.000 0.882 106 D CB 0.034 40.981 40.800 0.246 0.000 0.918 106 D HN 0.431 nan 8.370 nan 0.000 0.503 107 L N -0.779 120.389 121.223 -0.093 0.000 2.478 107 L HA 0.012 4.352 4.340 0.000 0.000 0.223 107 L C 0.105 176.596 176.870 -0.633 0.000 1.140 107 L CA 0.335 54.919 54.840 -0.426 0.000 0.842 107 L CB -0.077 41.566 42.059 -0.694 0.000 0.953 107 L HN -0.102 nan 8.230 nan 0.000 0.452 108 F N -0.460 119.449 119.950 -0.068 0.000 2.469 108 F HA 0.298 4.826 4.527 0.000 0.000 0.332 108 F C 0.624 176.457 175.800 0.057 0.000 1.103 108 F CA -1.151 56.801 58.000 -0.080 0.000 0.979 108 F CB 1.105 39.864 39.000 -0.401 0.000 1.137 108 F HN -0.192 nan 8.300 nan 0.000 0.463 109 E N 1.917 122.280 120.200 0.272 0.000 2.324 109 E HA 0.102 4.453 4.350 0.000 0.000 0.271 109 E C -0.740 176.012 176.600 0.254 0.000 1.028 109 E CA -0.491 56.028 56.400 0.199 0.000 0.890 109 E CB 0.547 30.316 29.700 0.116 0.000 1.004 109 E HN 0.505 nan 8.360 nan 0.000 0.431 110 E N 2.488 122.766 120.200 0.129 0.000 2.465 110 E HA 0.159 4.509 4.350 0.000 0.000 0.260 110 E C 0.888 177.260 176.600 -0.381 0.000 0.980 110 E CA 1.315 57.679 56.400 -0.060 0.000 0.927 110 E CB 0.573 30.237 29.700 -0.060 0.000 0.934 110 E HN 0.807 nan 8.360 nan 0.000 0.459 111 G N 2.626 110.776 108.800 -1.083 0.000 2.168 111 G HA2 -0.329 3.632 3.960 0.000 0.000 0.263 111 G HA3 -0.329 3.632 3.960 0.000 0.000 0.263 111 G C 0.359 174.816 174.900 -0.738 0.000 0.977 111 G CA 0.454 44.680 45.100 -1.456 0.000 0.659 111 G HN 0.555 nan 8.290 nan 0.000 0.533 112 S N -0.273 115.258 115.700 -0.282 0.000 2.528 112 S HA 0.534 5.004 4.470 0.000 0.000 0.303 112 S C 1.560 176.342 174.600 0.304 0.000 1.123 112 S CA 0.129 58.389 58.200 0.100 0.000 1.138 112 S CB 1.174 64.430 63.200 0.094 0.000 0.984 112 S HN 0.583 nan 8.310 nan 0.000 0.474 113 V N 4.834 124.918 119.914 0.282 0.000 2.407 113 V HA -0.140 3.980 4.120 0.000 0.000 0.248 113 V C 2.600 178.629 176.094 -0.108 0.000 1.055 113 V CA 2.459 64.747 62.300 -0.020 0.000 1.049 113 V CB -1.090 30.432 31.823 -0.502 0.000 0.662 113 V HN 0.830 nan 8.190 nan 0.000 0.455 114 T N 0.106 114.633 114.554 -0.044 0.000 2.665 114 T HA -0.274 4.076 4.350 0.000 0.000 0.268 114 T C 1.924 176.707 174.700 0.138 0.000 1.035 114 T CA 2.038 64.166 62.100 0.047 0.000 1.151 114 T CB -0.494 68.436 68.868 0.103 0.000 0.862 114 T HN 0.595 nan 8.240 nan 0.000 0.438 115 N N 0.462 119.265 118.700 0.171 0.000 2.142 115 N HA -0.069 4.671 4.740 0.000 0.000 0.186 115 N C 2.121 177.796 175.510 0.275 0.000 1.023 115 N CA 1.108 54.277 53.050 0.197 0.000 0.852 115 N CB -0.218 38.386 38.487 0.196 0.000 0.998 115 N HN 0.403 nan 8.380 nan 0.000 0.424 116 M N -0.244 119.572 119.600 0.361 0.000 2.080 116 M HA -0.176 4.304 4.480 0.000 0.000 0.260 116 M C 1.518 177.967 176.300 0.248 0.000 1.068 116 M CA 1.597 57.115 55.300 0.364 0.000 1.109 116 M CB -0.184 32.560 32.600 0.240 0.000 1.342 116 M HN 0.036 nan 8.290 nan 0.000 0.405 117 F N 0.431 120.384 119.950 0.005 0.000 2.171 117 F HA -0.158 4.370 4.527 0.000 0.000 0.300 117 F C 2.500 178.328 175.800 0.047 0.000 1.090 117 F CA 1.795 59.796 58.000 0.001 0.000 1.293 117 F CB -1.202 37.779 39.000 -0.031 0.000 1.013 117 F HN 0.186 nan 8.300 nan 0.000 0.486 118 T N -1.145 113.551 114.554 0.237 0.000 2.720 118 T HA -0.184 4.166 4.350 0.000 0.000 0.268 118 T C 2.327 177.090 174.700 0.106 0.000 1.037 118 T CA 1.735 63.928 62.100 0.155 0.000 1.144 118 T CB -0.434 68.508 68.868 0.123 0.000 0.864 118 T HN 0.159 nan 8.240 nan 0.000 0.444 119 S N 0.840 116.584 115.700 0.074 0.000 2.338 119 S HA 0.078 4.548 4.470 0.000 0.000 0.218 119 S C 2.074 176.689 174.600 0.025 0.000 1.032 119 S CA 0.858 59.062 58.200 0.006 0.000 0.999 119 S CB -0.337 62.794 63.200 -0.116 0.000 0.905 119 S HN 0.403 nan 8.310 nan 0.000 0.439 120 I N 1.453 122.014 120.570 -0.015 0.000 2.315 120 I HA -0.074 4.096 4.170 0.000 0.000 0.248 120 I C 1.664 177.932 176.117 0.251 0.000 1.117 120 I CA 1.024 62.340 61.300 0.027 0.000 1.404 120 I CB -0.110 37.794 38.000 -0.160 0.000 1.071 120 I HN 0.262 nan 8.210 nan 0.000 0.419 121 V N -3.129 116.887 119.914 0.171 0.000 3.253 121 V HA 0.466 4.586 4.120 0.000 0.000 0.320 121 V C 1.633 177.855 176.094 0.213 0.000 1.442 121 V CA 0.298 62.767 62.300 0.280 0.000 1.097 121 V CB -0.335 31.464 31.823 -0.040 0.000 1.008 121 V HN 0.221 nan 8.190 nan 0.000 0.463 122 G N 1.767 110.680 108.800 0.188 0.000 2.453 122 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 122 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 122 G C 1.206 176.219 174.900 0.188 0.000 1.201 122 G CA 1.396 46.592 45.100 0.159 0.000 0.784 122 G HN 0.548 nan 8.290 nan 0.000 0.545 123 N N -0.587 118.250 118.700 0.228 0.000 2.297 123 N HA 0.009 4.749 4.740 0.000 0.000 0.208 123 N C 2.227 177.970 175.510 0.389 0.000 1.176 123 N CA 0.847 54.062 53.050 0.275 0.000 0.882 123 N CB 0.494 39.148 38.487 0.279 0.000 1.134 123 N HN 0.275 nan 8.380 nan 0.000 0.489 124 V N -1.221 118.865 119.914 0.286 0.000 2.759 124 V HA -0.027 4.093 4.120 0.000 0.000 0.256 124 V C 1.629 177.789 176.094 0.110 0.000 1.080 124 V CA 1.211 63.539 62.300 0.047 0.000 1.101 124 V CB -1.178 30.438 31.823 -0.346 0.000 0.698 124 V HN -0.077 nan 8.190 nan 0.000 0.477 125 F N 2.492 122.514 119.950 0.119 0.000 2.604 125 F HA 0.289 4.816 4.527 0.000 0.000 0.298 125 F C 2.312 178.247 175.800 0.224 0.000 1.131 125 F CA 1.077 59.167 58.000 0.150 0.000 1.457 125 F CB -0.689 38.384 39.000 0.121 0.000 1.095 125 F HN 0.335 nan 8.300 nan 0.000 0.574 126 G N -1.636 107.385 108.800 0.369 0.000 3.126 126 G HA2 0.034 3.994 3.960 0.000 0.000 0.224 126 G HA3 0.034 3.994 3.960 0.000 0.000 0.224 126 G C 0.159 175.143 174.900 0.140 0.000 1.142 126 G CA -0.213 45.017 45.100 0.218 0.000 0.759 126 G HN 0.019 nan 8.290 nan 0.000 0.550 127 F N 1.488 121.449 119.950 0.017 0.000 2.578 127 F HA 0.210 4.738 4.527 0.000 0.000 0.376 127 F C 1.751 177.544 175.800 -0.011 0.000 1.085 127 F CA 0.052 58.042 58.000 -0.016 0.000 1.260 127 F CB 1.122 40.083 39.000 -0.066 0.000 1.095 127 F HN -0.050 nan 8.300 nan 0.000 0.573 128 K N 2.663 123.077 120.400 0.024 0.000 2.152 128 K HA -0.196 4.125 4.320 0.000 0.000 0.206 128 K C 1.960 178.602 176.600 0.071 0.000 1.048 128 K CA 1.395 57.696 56.287 0.024 0.000 0.933 128 K CB -0.177 32.307 32.500 -0.027 0.000 0.721 128 K HN 0.717 nan 8.250 nan 0.000 0.447 129 A N 1.163 124.060 122.820 0.129 0.000 2.216 129 A HA 0.002 4.323 4.320 0.000 0.000 0.214 129 A C 0.722 178.338 177.584 0.054 0.000 1.160 129 A CA 0.517 52.611 52.037 0.096 0.000 0.725 129 A CB -0.542 18.532 19.000 0.125 0.000 0.784 129 A HN 0.255 nan 8.150 nan 0.000 0.472 130 L N -5.621 115.639 121.223 0.063 0.000 2.342 130 L HA 0.666 5.006 4.340 0.000 0.000 0.271 130 L C 0.594 177.495 176.870 0.052 0.000 1.008 130 L CA -0.775 54.083 54.840 0.031 0.000 0.818 130 L CB 1.350 43.396 42.059 -0.023 0.000 1.296 130 L HN -0.019 nan 8.230 nan 0.000 0.427 131 R N 1.623 122.153 120.500 0.049 0.000 2.173 131 R HA 0.626 4.966 4.340 0.000 0.000 0.208 131 R C 0.031 176.381 176.300 0.082 0.000 1.035 131 R CA 0.734 56.865 56.100 0.052 0.000 1.004 131 R CB 0.314 30.640 30.300 0.043 0.000 0.917 131 R HN 0.861 nan 8.270 nan 0.000 0.462 132 A N 0.673 123.568 122.820 0.126 0.000 2.605 132 A HA 0.586 4.906 4.320 0.000 0.000 0.294 132 A C -2.091 175.599 177.584 0.177 0.000 1.062 132 A CA -0.652 51.551 52.037 0.276 0.000 0.682 132 A CB 1.620 20.753 19.000 0.222 0.000 1.278 132 A HN 0.044 nan 8.150 nan 0.000 0.410 133 L N 0.614 121.945 121.223 0.180 0.000 2.513 133 L HA 0.788 5.128 4.340 0.000 0.000 0.261 133 L C -0.689 176.110 176.870 -0.117 0.000 0.945 133 L CA -0.088 54.649 54.840 -0.171 0.000 0.848 133 L CB 1.972 43.644 42.059 -0.645 0.000 1.334 133 L HN 0.851 nan 8.230 nan 0.000 0.407 134 R N 4.057 124.578 120.500 0.034 0.000 2.532 134 R HA 0.581 4.921 4.340 0.000 0.000 0.297 134 R C -1.730 174.662 176.300 0.154 0.000 0.984 134 R CA -0.900 55.302 56.100 0.170 0.000 0.884 134 R CB 1.653 32.028 30.300 0.126 0.000 1.182 134 R HN 0.675 nan 8.270 nan 0.000 0.442 135 L N 4.703 126.058 121.223 0.219 0.000 2.325 135 L HA 0.199 4.539 4.340 0.000 0.000 0.284 135 L C 0.734 177.531 176.870 -0.123 0.000 1.089 135 L CA 0.597 55.373 54.840 -0.107 0.000 0.836 135 L CB 1.000 42.992 42.059 -0.110 0.000 1.184 135 L HN 0.727 nan 8.230 nan 0.000 0.444 136 E N 2.323 122.351 120.200 -0.286 0.000 2.140 136 E HA 0.078 4.428 4.350 0.000 0.000 0.191 136 E C -0.179 176.268 176.600 -0.255 0.000 0.973 136 E CA 0.557 56.778 56.400 -0.299 0.000 0.829 136 E CB 0.388 29.677 29.700 -0.685 0.000 0.781 136 E HN 0.678 nan 8.360 nan 0.000 0.466 137 D N -1.078 119.151 120.400 -0.285 0.000 2.623 137 D HA 0.414 5.054 4.640 0.000 0.000 0.241 137 D C -1.488 174.867 176.300 0.091 0.000 1.241 137 D CA -0.474 53.513 54.000 -0.023 0.000 0.788 137 D CB 1.550 42.393 40.800 0.072 0.000 1.413 137 D HN -0.153 nan 8.370 nan 0.000 0.429 138 L N 1.397 122.685 121.223 0.109 0.000 2.436 138 L HA 0.485 4.825 4.340 0.000 0.000 0.268 138 L C -0.311 176.460 176.870 -0.165 0.000 0.974 138 L CA -0.891 53.901 54.840 -0.081 0.000 0.826 138 L CB 2.293 44.248 42.059 -0.174 0.000 1.291 138 L HN 0.174 nan 8.230 nan 0.000 0.406 139 R N 4.309 124.491 120.500 -0.530 0.000 2.204 139 R HA 0.386 4.726 4.340 0.000 0.000 0.341 139 R C -0.974 175.104 176.300 -0.369 0.000 1.035 139 R CA -0.640 55.164 56.100 -0.494 0.000 0.887 139 R CB 0.528 30.366 30.300 -0.771 0.000 1.114 139 R HN 0.422 nan 8.270 nan 0.000 0.473 140 I N 7.858 128.223 120.570 -0.341 0.000 2.301 140 I HA 0.282 4.452 4.170 0.000 0.000 0.292 140 I C -1.955 174.012 176.117 -0.250 0.000 1.046 140 I CA -2.898 58.234 61.300 -0.280 0.000 1.282 140 I CB 1.016 38.822 38.000 -0.324 0.000 1.409 140 I HN 0.273 nan 8.210 nan 0.000 0.484 141 P HA 0.270 nan 4.420 nan 0.000 0.277 141 P C -2.289 174.990 177.300 -0.035 0.000 1.240 141 P CA -1.599 61.445 63.100 -0.093 0.000 0.798 141 P CB 0.562 32.235 31.700 -0.045 0.000 0.979 142 P HA -0.219 nan 4.420 nan 0.000 0.216 142 P C 1.500 178.838 177.300 0.065 0.000 1.154 142 P CA 2.341 65.452 63.100 0.018 0.000 0.865 142 P CB -0.489 31.228 31.700 0.029 0.000 0.789 143 A N -2.263 120.603 122.820 0.075 0.000 2.019 143 A HA -0.223 4.097 4.320 0.000 0.000 0.219 143 A C 2.167 179.862 177.584 0.186 0.000 1.164 143 A CA 1.407 53.508 52.037 0.107 0.000 0.644 143 A CB -1.579 17.477 19.000 0.093 0.000 0.805 143 A HN 0.176 nan 8.150 nan 0.000 0.449 144 Y N -0.350 119.977 120.300 0.046 0.000 2.343 144 Y HA 0.035 4.585 4.550 0.000 0.000 0.294 144 Y C 2.322 178.365 175.900 0.239 0.000 1.122 144 Y CA 0.831 58.994 58.100 0.106 0.000 1.173 144 Y CB -0.222 38.256 38.460 0.030 0.000 1.077 144 Y HN 0.035 nan 8.280 nan 0.000 0.542 145 V N 0.937 120.924 119.914 0.121 0.000 2.324 145 V HA -0.339 3.781 4.120 0.000 0.000 0.250 145 V C 2.237 178.444 176.094 0.188 0.000 1.060 145 V CA 2.134 64.495 62.300 0.103 0.000 1.042 145 V CB -0.530 31.331 31.823 0.062 0.000 0.650 145 V HN 0.250 nan 8.190 nan 0.000 0.450 146 K N 0.477 120.950 120.400 0.122 0.000 2.442 146 K HA -0.089 4.231 4.320 0.000 0.000 0.198 146 K C 2.067 178.693 176.600 0.042 0.000 1.042 146 K CA 1.523 57.863 56.287 0.088 0.000 0.958 146 K CB -0.719 31.821 32.500 0.067 0.000 0.766 146 K HN 0.771 nan 8.250 nan 0.000 0.474 147 T N -2.130 112.417 114.554 -0.013 0.000 3.113 147 T HA 0.079 4.429 4.350 0.000 0.000 0.256 147 T C 0.509 174.972 174.700 -0.396 0.000 1.131 147 T CA -0.141 61.830 62.100 -0.215 0.000 1.074 147 T CB -0.224 68.438 68.868 -0.344 0.000 0.944 147 T HN -0.163 nan 8.240 nan 0.000 0.516 148 F N 0.472 120.334 119.950 -0.147 0.000 2.422 148 F HA 0.530 5.058 4.527 0.000 0.000 0.333 148 F C 1.359 177.116 175.800 -0.072 0.000 1.095 148 F CA -1.317 56.610 58.000 -0.121 0.000 1.038 148 F CB 1.574 40.494 39.000 -0.134 0.000 1.156 148 F HN -0.261 nan 8.300 nan 0.000 0.483 149 V N 2.214 122.176 119.914 0.080 0.000 2.343 149 V HA 0.004 4.124 4.120 0.000 0.000 0.247 149 V C 1.368 177.487 176.094 0.041 0.000 1.051 149 V CA 1.546 63.866 62.300 0.033 0.000 1.036 149 V CB -1.324 30.498 31.823 -0.001 0.000 0.654 149 V HN 1.155 nan 8.190 nan 0.000 0.451 153 H N -0.727 118.319 119.070 -0.039 0.000 1.955 153 H HA 0.484 5.040 4.556 0.000 0.000 0.196 153 H C 1.011 176.329 175.328 -0.017 0.000 0.891 153 H CA 1.149 57.184 56.048 -0.021 0.000 1.001 153 H CB 0.559 30.313 29.762 -0.014 0.000 1.195 153 H HN 0.292 nan 8.280 nan 0.000 0.384 154 G N 1.165 110.020 108.800 0.093 0.000 2.746 154 G HA2 -0.204 3.756 3.960 0.000 0.000 0.685 154 G HA3 -0.204 3.756 3.960 0.000 0.000 0.685 154 G C 0.778 175.722 174.900 0.074 0.000 1.350 154 G CA -0.048 45.077 45.100 0.042 0.000 0.837 154 G HN 0.198 nan 8.290 nan 0.000 0.564 155 I N 0.357 120.958 120.570 0.051 0.000 2.127 155 I HA -0.272 3.898 4.170 0.000 0.000 0.241 155 I C 2.990 179.156 176.117 0.082 0.000 1.075 155 I CA 2.473 63.813 61.300 0.067 0.000 1.334 155 I CB -0.352 37.676 38.000 0.047 0.000 1.040 155 I HN 0.673 nan 8.210 nan 0.000 0.405 156 Q N 0.107 119.956 119.800 0.081 0.000 2.050 156 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 156 Q C 2.321 178.386 176.000 0.109 0.000 0.980 156 Q CA 1.641 57.505 55.803 0.102 0.000 0.840 156 Q CB -0.440 28.350 28.738 0.087 0.000 0.898 156 Q HN 0.350 nan 8.270 nan 0.000 0.424 157 V N 0.743 120.716 119.914 0.099 0.000 2.358 157 V HA -0.268 3.852 4.120 0.000 0.000 0.246 157 V C 2.203 178.339 176.094 0.069 0.000 1.047 157 V CA 2.040 64.400 62.300 0.100 0.000 1.035 157 V CB -0.567 31.340 31.823 0.140 0.000 0.658 157 V HN 0.452 nan 8.190 nan 0.000 0.452 158 E N 0.374 120.619 120.200 0.076 0.000 2.058 158 E HA -0.257 4.094 4.350 0.000 0.000 0.194 158 E C 2.460 179.078 176.600 0.031 0.000 0.997 158 E CA 1.483 57.916 56.400 0.055 0.000 0.801 158 E CB -0.105 29.664 29.700 0.115 0.000 0.746 158 E HN 0.501 nan 8.360 nan 0.000 0.450 159 R N 0.309 120.824 120.500 0.024 0.000 2.081 159 R HA -0.132 4.208 4.340 0.000 0.000 0.235 159 R C 2.001 178.193 176.300 -0.179 0.000 1.131 159 R CA 1.530 57.567 56.100 -0.105 0.000 0.960 159 R CB -0.212 30.066 30.300 -0.036 0.000 0.856 159 R HN 0.299 nan 8.270 nan 0.000 0.436 160 D N 0.508 120.936 120.400 0.045 0.000 2.144 160 D HA -0.113 4.527 4.640 0.000 0.000 0.200 160 D C 1.701 178.026 176.300 0.042 0.000 0.978 160 D CA 1.213 55.289 54.000 0.127 0.000 0.833 160 D CB -0.006 40.890 40.800 0.160 0.000 0.961 160 D HN 0.206 nan 8.370 nan 0.000 0.470 161 K N 0.112 120.516 120.400 0.006 0.000 2.097 161 K HA 0.028 4.348 4.320 0.000 0.000 0.205 161 K C 2.130 178.718 176.600 -0.020 0.000 1.050 161 K CA 0.494 56.775 56.287 -0.010 0.000 0.938 161 K CB 0.040 32.511 32.500 -0.048 0.000 0.718 161 K HN 0.161 nan 8.250 nan 0.000 0.442 162 L N 0.408 121.602 121.223 -0.049 0.000 2.418 162 L HA 0.001 4.341 4.340 0.000 0.000 0.218 162 L C 0.593 177.384 176.870 -0.132 0.000 1.125 162 L CA 0.098 54.896 54.840 -0.070 0.000 0.835 162 L CB -0.453 41.568 42.059 -0.064 0.000 0.953 162 L HN 0.395 nan 8.230 nan 0.000 0.454 163 N N 1.326 119.908 118.700 -0.196 0.000 2.758 163 N HA -0.181 4.559 4.740 0.000 0.000 0.248 163 N C -0.524 174.736 175.510 -0.415 0.000 1.076 163 N CA 0.394 53.308 53.050 -0.227 0.000 0.696 163 N CB -0.382 38.091 38.487 -0.023 0.000 0.979 163 N HN 0.364 nan 8.380 nan 0.000 0.550 164 K N 1.543 121.496 120.400 -0.744 0.000 2.502 164 K HA 0.388 4.708 4.320 0.000 0.000 0.254 164 K C -1.485 174.712 176.600 -0.672 0.000 0.947 164 K CA -0.351 55.631 56.287 -0.509 0.000 0.834 164 K CB 1.074 33.407 32.500 -0.279 0.000 1.112 164 K HN 0.109 nan 8.250 nan 0.000 0.427 165 Y N -0.567 119.740 120.300 0.010 0.000 2.562 165 Y HA 0.435 4.986 4.550 0.000 0.000 0.345 165 Y C 1.001 176.908 175.900 0.012 0.000 1.045 165 Y CA -0.711 57.398 58.100 0.016 0.000 1.028 165 Y CB 2.558 41.027 38.460 0.015 0.000 1.297 165 Y HN 0.755 nan 8.280 nan 0.000 0.463 166 G N 1.448 110.358 108.800 0.184 0.000 2.175 166 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 166 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 166 G C -0.226 174.717 174.900 0.072 0.000 0.982 166 G CA 0.125 45.291 45.100 0.110 0.000 0.641 166 G HN 0.881 nan 8.290 nan 0.000 0.527 167 R N -1.086 119.452 120.500 0.063 0.000 2.716 167 R HA 0.635 4.975 4.340 0.000 0.000 0.271 167 R C 0.434 176.758 176.300 0.040 0.000 1.028 167 R CA -0.520 55.607 56.100 0.046 0.000 0.883 167 R CB 0.232 30.551 30.300 0.031 0.000 1.250 167 R HN 0.983 nan 8.270 nan 0.000 0.465 168 G N 1.502 110.327 108.800 0.042 0.000 2.559 168 G HA2 0.257 4.217 3.960 0.000 0.000 0.235 168 G HA3 0.257 4.217 3.960 0.000 0.000 0.235 168 G C -0.083 174.828 174.900 0.019 0.000 1.266 168 G CA -0.640 44.478 45.100 0.029 0.000 0.847 168 G HN 0.377 nan 8.290 nan 0.000 0.583 169 L N 0.188 121.421 121.223 0.017 0.000 2.399 169 L HA 0.459 4.799 4.340 0.000 0.000 0.266 169 L C 0.190 177.099 176.870 0.066 0.000 1.114 169 L CA -0.543 54.317 54.840 0.033 0.000 0.804 169 L CB 1.134 43.267 42.059 0.124 0.000 1.146 169 L HN 0.242 nan 8.230 nan 0.000 0.451 170 L N 1.175 122.436 121.223 0.063 0.000 2.341 170 L HA 0.723 5.064 4.340 0.000 0.000 0.278 170 L C 0.217 177.173 176.870 0.144 0.000 1.005 170 L CA -0.270 54.642 54.840 0.120 0.000 0.818 170 L CB 1.858 43.971 42.059 0.089 0.000 1.259 170 L HN 0.715 nan 8.230 nan 0.000 0.418 171 G N 0.621 109.518 108.800 0.161 0.000 3.105 171 G HA2 0.653 4.613 3.960 0.000 0.000 0.277 171 G HA3 0.653 4.613 3.960 0.000 0.000 0.277 171 G C -1.886 173.050 174.900 0.060 0.000 1.375 171 G CA -0.540 44.621 45.100 0.102 0.000 0.962 171 G HN 0.691 nan 8.290 nan 0.000 0.541 172 C N -0.162 119.114 119.300 -0.040 0.000 3.178 172 C HA 0.612 5.072 4.460 0.000 0.000 0.428 172 C C -0.355 174.591 174.990 -0.074 0.000 0.967 172 C CA -0.476 58.535 59.018 -0.011 0.000 1.205 172 C CB 0.411 28.169 27.740 0.030 0.000 1.584 172 C HN 0.856 nan 8.230 nan 0.000 0.591 173 T N 7.140 121.675 114.554 -0.032 0.000 2.794 173 T HA 0.383 4.733 4.350 0.000 0.000 0.296 173 T C 0.576 175.271 174.700 -0.008 0.000 0.949 173 T CA -0.240 61.852 62.100 -0.015 0.000 1.101 173 T CB 0.330 69.224 68.868 0.042 0.000 0.905 173 T HN 0.577 nan 8.240 nan 0.000 0.516 174 I N 4.053 124.605 120.570 -0.030 0.000 2.692 174 I HA 0.178 4.348 4.170 0.000 0.000 0.284 174 I C 0.702 176.798 176.117 -0.034 0.000 1.159 174 I CA 0.218 61.441 61.300 -0.128 0.000 1.423 174 I CB -0.025 37.666 38.000 -0.515 0.000 1.380 174 I HN 0.464 nan 8.210 nan 0.000 0.580 175 K N 6.426 126.805 120.400 -0.034 0.000 2.443 175 K HA 0.560 4.880 4.320 0.000 0.000 0.251 175 K C -2.429 174.175 176.600 0.008 0.000 0.972 175 K CA -1.633 54.664 56.287 0.018 0.000 0.833 175 K CB 1.513 34.035 32.500 0.036 0.000 1.317 175 K HN 0.287 nan 8.250 nan 0.000 0.441 176 P HA 0.117 nan 4.420 nan 0.000 0.270 176 P C 0.251 177.579 177.300 0.047 0.000 1.223 176 P CA -0.114 62.999 63.100 0.022 0.000 0.785 176 P CB 0.840 32.535 31.700 -0.009 0.000 0.923 177 K N 0.228 120.653 120.400 0.042 0.000 2.020 177 K HA -0.071 4.249 4.320 0.000 0.000 0.212 177 K C 0.814 177.468 176.600 0.091 0.000 1.050 177 K CA 1.237 57.569 56.287 0.074 0.000 0.929 177 K CB -0.271 32.256 32.500 0.046 0.000 0.714 177 K HN 0.393 nan 8.250 nan 0.000 0.443 178 L N -2.026 119.175 121.223 -0.035 0.000 2.333 178 L HA 0.417 4.757 4.340 0.000 0.000 0.263 178 L C 0.751 177.292 176.870 -0.548 0.000 1.014 178 L CA -0.358 54.328 54.840 -0.257 0.000 0.820 178 L CB 2.214 44.147 42.059 -0.211 0.000 1.352 178 L HN 0.472 nan 8.230 nan 0.000 0.421 179 G N 1.037 109.052 108.800 -1.307 0.000 2.218 179 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 179 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 179 G C -0.144 174.586 174.900 -0.284 0.000 0.994 179 G CA -0.532 44.064 45.100 -0.841 0.000 0.637 179 G HN 0.313 nan 8.290 nan 0.000 0.505 180 L N 2.434 123.635 121.223 -0.036 0.000 2.395 180 L HA 0.549 4.889 4.340 0.000 0.000 0.269 180 L C 1.534 178.595 176.870 0.319 0.000 1.133 180 L CA -0.049 54.898 54.840 0.179 0.000 0.812 180 L CB 1.373 43.602 42.059 0.282 0.000 1.125 180 L HN 0.458 nan 8.230 nan 0.000 0.452 181 S N 1.582 117.417 115.700 0.224 0.000 2.600 181 S HA 0.269 4.739 4.470 0.000 0.000 0.265 181 S C 1.105 175.824 174.600 0.198 0.000 1.325 181 S CA -0.148 58.172 58.200 0.199 0.000 1.002 181 S CB 1.459 64.721 63.200 0.104 0.000 0.921 181 S HN 0.704 nan 8.310 nan 0.000 0.554 182 A N 1.460 124.382 122.820 0.170 0.000 1.908 182 A HA -0.130 4.190 4.320 0.000 0.000 0.218 182 A C 2.119 179.749 177.584 0.078 0.000 1.181 182 A CA 2.141 54.316 52.037 0.230 0.000 0.627 182 A CB -1.099 18.120 19.000 0.365 0.000 0.818 182 A HN 0.932 nan 8.150 nan 0.000 0.445 183 K N 0.163 120.390 120.400 -0.288 0.000 2.057 183 K HA -0.113 4.207 4.320 0.000 0.000 0.206 183 K C 1.645 178.072 176.600 -0.288 0.000 1.050 183 K CA 1.818 57.638 56.287 -0.778 0.000 0.935 183 K CB -0.276 31.782 32.500 -0.737 0.000 0.715 183 K HN 0.424 nan 8.250 nan 0.000 0.439 184 N N -0.476 118.171 118.700 -0.089 0.000 2.244 184 N HA -0.141 4.599 4.740 0.000 0.000 0.183 184 N C 1.487 177.027 175.510 0.050 0.000 1.016 184 N CA 0.941 53.986 53.050 -0.008 0.000 0.866 184 N CB -0.313 38.191 38.487 0.029 0.000 0.980 184 N HN 0.242 nan 8.380 nan 0.000 0.430 185 Y N 1.310 121.611 120.300 0.001 0.000 2.114 185 Y HA -0.119 4.432 4.550 0.000 0.000 0.284 185 Y C 2.467 178.372 175.900 0.008 0.000 1.143 185 Y CA 1.902 60.025 58.100 0.039 0.000 1.135 185 Y CB -0.675 37.838 38.460 0.088 0.000 0.980 185 Y HN 0.069 nan 8.280 nan 0.000 0.499 186 G N -0.652 108.236 108.800 0.147 0.000 2.432 186 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 186 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 186 G C 1.747 176.686 174.900 0.066 0.000 1.135 186 G CA 0.831 45.988 45.100 0.094 0.000 0.767 186 G HN 0.349 nan 8.290 nan 0.000 0.550 187 R N 0.565 121.079 120.500 0.024 0.000 2.073 187 R HA 0.023 4.363 4.340 0.000 0.000 0.234 187 R C 2.818 179.152 176.300 0.057 0.000 1.134 187 R CA 1.604 57.741 56.100 0.061 0.000 0.952 187 R CB -0.458 29.847 30.300 0.008 0.000 0.850 187 R HN 0.245 nan 8.270 nan 0.000 0.433 188 A N 0.390 123.200 122.820 -0.017 0.000 1.902 188 A HA -0.102 4.219 4.320 0.000 0.000 0.217 188 A C 2.295 179.844 177.584 -0.059 0.000 1.181 188 A CA 1.642 53.642 52.037 -0.062 0.000 0.623 188 A CB -0.568 18.351 19.000 -0.135 0.000 0.818 188 A HN 0.249 nan 8.150 nan 0.000 0.443 189 V N -1.125 118.761 119.914 -0.047 0.000 2.295 189 V HA -0.285 3.835 4.120 0.000 0.000 0.246 189 V C 2.400 178.519 176.094 0.042 0.000 1.049 189 V CA 2.178 64.478 62.300 -0.000 0.000 1.024 189 V CB -1.063 30.745 31.823 -0.025 0.000 0.648 189 V HN 0.757 nan 8.190 nan 0.000 0.447 190 Y N 1.483 121.770 120.300 -0.022 0.000 2.128 190 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 190 Y C 2.539 178.434 175.900 -0.008 0.000 1.154 190 Y CA 1.923 60.019 58.100 -0.007 0.000 1.149 190 Y CB -0.378 38.083 38.460 0.002 0.000 0.976 190 Y HN 0.276 nan 8.280 nan 0.000 0.505 191 E N -0.360 119.611 120.200 -0.381 0.000 2.110 191 E HA -0.202 4.149 4.350 0.000 0.000 0.193 191 E C 2.475 178.909 176.600 -0.276 0.000 0.988 191 E CA 1.409 57.544 56.400 -0.443 0.000 0.804 191 E CB -0.866 28.711 29.700 -0.206 0.000 0.745 191 E HN 0.560 nan 8.360 nan 0.000 0.458 192 C N 0.745 119.950 119.300 -0.157 0.000 2.462 192 C HA -0.069 4.391 4.460 0.000 0.000 0.278 192 C C 2.884 177.811 174.990 -0.105 0.000 1.253 192 C CA 0.340 59.297 59.018 -0.101 0.000 1.713 192 C CB -1.147 26.564 27.740 -0.050 0.000 2.049 192 C HN 0.358 nan 8.230 nan 0.000 0.477 193 L N 1.214 122.383 121.223 -0.090 0.000 2.083 193 L HA -0.155 4.185 4.340 0.000 0.000 0.209 193 L C 2.918 179.735 176.870 -0.088 0.000 1.083 193 L CA 1.708 56.511 54.840 -0.061 0.000 0.752 193 L CB -0.673 41.385 42.059 -0.002 0.000 0.899 193 L HN 0.493 nan 8.230 nan 0.000 0.433 194 R N 0.211 120.609 120.500 -0.170 0.000 2.235 194 R HA -0.042 4.298 4.340 0.000 0.000 0.213 194 R C 1.870 178.096 176.300 -0.123 0.000 1.059 194 R CA 1.198 57.205 56.100 -0.155 0.000 0.997 194 R CB -0.605 29.502 30.300 -0.322 0.000 0.884 194 R HN 0.234 nan 8.270 nan 0.000 0.462 195 G N -0.466 108.254 108.800 -0.135 0.000 2.880 195 G HA2 0.245 4.205 3.960 0.000 0.000 0.209 195 G HA3 0.245 4.205 3.960 0.000 0.000 0.209 195 G C 0.885 175.737 174.900 -0.079 0.000 1.157 195 G CA 0.294 45.330 45.100 -0.105 0.000 0.779 195 G HN 0.573 nan 8.290 nan 0.000 0.539 196 G N -0.762 107.995 108.800 -0.072 0.000 2.370 196 G HA2 -0.158 3.802 3.960 0.000 0.000 0.174 196 G HA3 -0.158 3.802 3.960 0.000 0.000 0.174 196 G C 0.260 175.121 174.900 -0.065 0.000 1.002 196 G CA -0.394 44.670 45.100 -0.060 0.000 0.730 196 G HN 0.308 nan 8.290 nan 0.000 0.497 197 L N 1.388 122.571 121.223 -0.065 0.000 2.426 197 L HA 0.327 4.668 4.340 0.000 0.000 0.271 197 L C 1.095 177.898 176.870 -0.111 0.000 1.169 197 L CA -0.537 54.269 54.840 -0.058 0.000 0.836 197 L CB 0.567 42.610 42.059 -0.026 0.000 1.112 197 L HN 0.015 nan 8.230 nan 0.000 0.465 198 D N 1.463 121.753 120.400 -0.183 0.000 2.183 198 D HA 0.033 4.673 4.640 0.000 0.000 0.205 198 D C -0.102 175.879 176.300 -0.531 0.000 0.962 198 D CA 1.512 55.252 54.000 -0.434 0.000 0.849 198 D CB 0.297 40.700 40.800 -0.663 0.000 0.978 198 D HN 0.147 nan 8.370 nan 0.000 0.488 199 F N -0.065 119.855 119.950 -0.049 0.000 2.588 199 F HA 0.301 4.828 4.527 0.000 0.000 0.314 199 F C 0.652 176.309 175.800 -0.238 0.000 1.069 199 F CA -1.024 56.888 58.000 -0.148 0.000 0.931 199 F CB 1.822 40.701 39.000 -0.202 0.000 1.260 199 F HN -0.336 nan 8.300 nan 0.000 0.465 203 D N 1.127 121.655 120.400 0.214 0.000 2.400 203 D HA -0.020 4.620 4.640 0.000 0.000 0.238 203 D C 1.556 177.846 176.300 -0.016 0.000 1.157 203 D CA 0.052 54.108 54.000 0.092 0.000 0.889 203 D CB 1.033 41.902 40.800 0.114 0.000 1.199 203 D HN 0.402 nan 8.370 nan 0.000 0.436 204 E N 2.344 122.414 120.200 -0.216 0.000 2.171 204 E HA -0.271 4.080 4.350 0.000 0.000 0.197 204 E C 0.736 177.229 176.600 -0.180 0.000 0.997 204 E CA 1.297 57.447 56.400 -0.416 0.000 0.810 204 E CB -0.423 28.645 29.700 -1.053 0.000 0.738 204 E HN 0.512 nan 8.360 nan 0.000 0.467 205 N N 0.976 119.625 118.700 -0.085 0.000 2.336 205 N HA 0.005 4.746 4.740 0.000 0.000 0.189 205 N C 0.049 175.594 175.510 0.058 0.000 1.113 205 N CA -0.070 52.971 53.050 -0.015 0.000 0.858 205 N CB 0.119 38.608 38.487 0.004 0.000 0.970 205 N HN -0.043 nan 8.380 nan 0.000 0.471 206 V N 1.948 121.909 119.914 0.079 0.000 2.387 206 V HA 0.176 4.297 4.120 0.000 0.000 0.260 206 V C 0.260 176.398 176.094 0.073 0.000 1.054 206 V CA -0.136 62.232 62.300 0.113 0.000 0.967 206 V CB -0.385 31.512 31.823 0.123 0.000 1.036 206 V HN 0.314 nan 8.190 nan 0.000 0.481 207 N N 2.614 121.342 118.700 0.048 0.000 2.927 207 N HA 0.263 5.003 4.740 0.000 0.000 0.156 207 N C -0.253 175.283 175.510 0.044 0.000 1.474 207 N CA -0.387 52.685 53.050 0.036 0.000 1.124 207 N CB 0.646 39.130 38.487 -0.005 0.000 1.132 207 N HN 0.505 nan 8.380 nan 0.000 0.444 208 S N 0.098 115.798 115.700 0.000 0.000 2.619 208 S HA 0.497 4.967 4.470 0.000 0.000 0.280 208 S C -1.808 172.712 174.600 -0.133 0.000 1.150 208 S CA -0.395 57.804 58.200 -0.002 0.000 0.978 208 S CB 1.381 64.695 63.200 0.190 0.000 1.041 208 S HN 0.276 nan 8.310 nan 0.000 0.485 209 Q N 3.079 122.683 119.800 -0.327 0.000 2.511 209 Q HA 0.454 4.794 4.340 0.000 0.000 0.289 209 Q C -2.144 173.576 176.000 -0.466 0.000 1.021 209 Q CA -1.693 53.840 55.803 -0.449 0.000 0.785 209 Q CB 1.751 30.020 28.738 -0.782 0.000 1.472 209 Q HN 0.277 nan 8.270 nan 0.000 0.411 210 P HA -0.196 nan 4.420 nan 0.000 0.217 210 P C 0.598 177.832 177.300 -0.110 0.000 1.151 210 P CA 1.450 64.475 63.100 -0.125 0.000 0.849 210 P CB 0.028 31.728 31.700 0.001 0.000 0.787 211 F N -2.577 117.385 119.950 0.020 0.000 2.558 211 F HA 0.263 4.790 4.527 0.000 0.000 0.298 211 F C 0.974 176.791 175.800 0.027 0.000 1.119 211 F CA 0.156 58.171 58.000 0.026 0.000 1.451 211 F CB -0.591 38.429 39.000 0.033 0.000 1.091 211 F HN -0.174 nan 8.300 nan 0.000 0.563 212 M N 1.300 120.658 119.600 -0.403 0.000 2.387 212 M HA 0.322 4.802 4.480 0.000 0.000 0.215 212 M C -1.456 174.681 176.300 -0.271 0.000 0.973 212 M CA -0.510 54.672 55.300 -0.196 0.000 0.924 212 M CB 0.983 33.572 32.600 -0.018 0.000 2.471 212 M HN -0.197 nan 8.290 nan 0.000 0.445 213 R N 3.718 124.116 120.500 -0.170 0.000 2.490 213 R HA 0.263 4.603 4.340 0.000 0.000 0.278 213 R C 1.068 177.263 176.300 -0.174 0.000 1.069 213 R CA -0.180 55.811 56.100 -0.181 0.000 1.080 213 R CB 0.562 30.729 30.300 -0.222 0.000 1.030 213 R HN 0.950 nan 8.270 nan 0.000 0.491 214 W N 4.102 125.287 121.300 -0.193 0.000 2.358 214 W HA -0.147 4.513 4.660 0.000 0.000 0.303 214 W C 1.153 177.484 176.519 -0.314 0.000 1.208 214 W CA 0.721 57.925 57.345 -0.235 0.000 1.274 214 W CB -0.464 28.780 29.460 -0.360 0.000 1.138 214 W HN 0.565 nan 8.180 nan 0.000 0.515 215 R N 1.049 120.723 120.500 -1.377 0.000 2.090 215 R HA -0.128 4.212 4.340 0.000 0.000 0.228 215 R C 1.849 177.858 176.300 -0.484 0.000 1.110 215 R CA 1.911 57.244 56.100 -1.279 0.000 0.973 215 R CB -0.361 28.990 30.300 -1.581 0.000 0.869 215 R HN -0.033 nan 8.270 nan 0.000 0.440 216 D N 0.114 120.292 120.400 -0.369 0.000 2.123 216 D HA -0.212 4.428 4.640 0.000 0.000 0.196 216 D C 1.854 178.174 176.300 0.032 0.000 0.992 216 D CA 1.110 55.007 54.000 -0.171 0.000 0.833 216 D CB -0.229 40.540 40.800 -0.052 0.000 0.954 216 D HN 0.257 nan 8.370 nan 0.000 0.455 217 R N -0.247 120.325 120.500 0.120 0.000 2.073 217 R HA -0.149 4.191 4.340 0.000 0.000 0.234 217 R C 2.254 178.754 176.300 0.332 0.000 1.134 217 R CA 1.054 57.305 56.100 0.252 0.000 0.952 217 R CB -0.311 30.104 30.300 0.191 0.000 0.850 217 R HN 0.034 nan 8.270 nan 0.000 0.433 218 F N 0.818 120.797 119.950 0.048 0.000 2.134 218 F HA -0.180 4.347 4.527 0.000 0.000 0.299 218 F C 2.190 177.996 175.800 0.010 0.000 1.097 218 F CA 0.834 58.881 58.000 0.079 0.000 1.264 218 F CB -0.560 38.540 39.000 0.167 0.000 1.001 218 F HN 0.054 nan 8.300 nan 0.000 0.479 219 L N -1.626 119.664 121.223 0.110 0.000 2.027 219 L HA -0.211 4.129 4.340 0.000 0.000 0.206 219 L C 2.462 179.295 176.870 -0.061 0.000 1.074 219 L CA 1.755 56.559 54.840 -0.060 0.000 0.745 219 L CB -1.468 40.434 42.059 -0.261 0.000 0.898 219 L HN 0.081 nan 8.230 nan 0.000 0.433 220 F N -0.347 119.634 119.950 0.052 0.000 2.186 220 F HA -0.135 4.393 4.527 0.000 0.000 0.299 220 F C 2.565 178.372 175.800 0.011 0.000 1.090 220 F CA 0.709 58.731 58.000 0.036 0.000 1.307 220 F CB -1.095 37.934 39.000 0.049 0.000 1.019 220 F HN -0.194 nan 8.300 nan 0.000 0.489 221 V N -0.120 119.894 119.914 0.168 0.000 2.343 221 V HA -0.300 3.820 4.120 0.000 0.000 0.247 221 V C 2.605 178.664 176.094 -0.058 0.000 1.051 221 V CA 1.679 63.969 62.300 -0.017 0.000 1.036 221 V CB -1.343 30.361 31.823 -0.199 0.000 0.654 221 V HN 0.345 nan 8.190 nan 0.000 0.451 222 A N -0.445 122.349 122.820 -0.044 0.000 1.908 222 A HA -0.313 4.008 4.320 0.000 0.000 0.218 222 A C 2.294 179.827 177.584 -0.084 0.000 1.181 222 A CA 2.191 54.144 52.037 -0.139 0.000 0.627 222 A CB -0.559 18.445 19.000 0.008 0.000 0.818 222 A HN 0.635 nan 8.150 nan 0.000 0.445 223 E N -0.249 119.991 120.200 0.068 0.000 2.077 223 E HA -0.151 4.200 4.350 0.000 0.000 0.193 223 E C 2.169 178.811 176.600 0.070 0.000 0.989 223 E CA 1.086 57.558 56.400 0.120 0.000 0.800 223 E CB -0.258 29.528 29.700 0.143 0.000 0.746 223 E HN 0.550 nan 8.360 nan 0.000 0.452 224 A N 1.052 123.906 122.820 0.056 0.000 1.877 224 A HA -0.159 4.161 4.320 0.000 0.000 0.216 224 A C 2.165 179.799 177.584 0.083 0.000 1.186 224 A CA 1.298 53.386 52.037 0.085 0.000 0.620 224 A CB -0.626 18.442 19.000 0.113 0.000 0.822 224 A HN 0.320 nan 8.150 nan 0.000 0.443 225 I N -1.705 118.839 120.570 -0.043 0.000 2.163 225 I HA -0.305 3.866 4.170 0.000 0.000 0.243 225 I C 2.367 178.465 176.117 -0.031 0.000 1.085 225 I CA 1.566 62.804 61.300 -0.104 0.000 1.347 225 I CB -0.442 37.365 38.000 -0.323 0.000 1.044 225 I HN 0.387 nan 8.210 nan 0.000 0.408 226 Y N 0.680 121.019 120.300 0.066 0.000 2.293 226 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 226 Y C 2.509 178.433 175.900 0.041 0.000 1.137 226 Y CA 0.943 59.072 58.100 0.047 0.000 1.202 226 Y CB -0.718 37.762 38.460 0.033 0.000 0.990 226 Y HN 0.111 nan 8.280 nan 0.000 0.537 227 K N 0.197 120.695 120.400 0.163 0.000 2.025 227 K HA -0.137 4.183 4.320 0.000 0.000 0.207 227 K C 2.299 179.006 176.600 0.178 0.000 1.049 227 K CA 1.215 57.544 56.287 0.071 0.000 0.933 227 K CB -0.240 32.153 32.500 -0.178 0.000 0.714 227 K HN 0.207 nan 8.250 nan 0.000 0.438 228 A N 0.936 123.917 122.820 0.268 0.000 1.930 228 A HA -0.211 4.109 4.320 0.000 0.000 0.217 228 A C 2.069 179.740 177.584 0.143 0.000 1.175 228 A CA 1.574 53.766 52.037 0.259 0.000 0.627 228 A CB -0.565 18.555 19.000 0.201 0.000 0.815 228 A HN 0.557 nan 8.150 nan 0.000 0.443 229 Q N -0.444 119.436 119.800 0.133 0.000 2.050 229 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 229 Q C 2.141 178.200 176.000 0.098 0.000 0.980 229 Q CA 1.685 57.553 55.803 0.109 0.000 0.840 229 Q CB -0.356 28.473 28.738 0.152 0.000 0.898 229 Q HN 0.587 nan 8.270 nan 0.000 0.424 230 A N 0.535 123.422 122.820 0.111 0.000 1.969 230 A HA -0.222 4.098 4.320 0.000 0.000 0.218 230 A C 1.869 179.497 177.584 0.072 0.000 1.169 230 A CA 1.590 53.675 52.037 0.079 0.000 0.635 230 A CB -0.586 18.456 19.000 0.070 0.000 0.810 230 A HN 0.629 nan 8.150 nan 0.000 0.445 231 E N -0.389 119.869 120.200 0.096 0.000 2.072 231 E HA -0.149 4.202 4.350 0.000 0.000 0.190 231 E C 1.996 178.634 176.600 0.064 0.000 0.982 231 E CA 1.716 58.172 56.400 0.094 0.000 0.803 231 E CB -0.047 29.747 29.700 0.155 0.000 0.755 231 E HN 0.715 nan 8.360 nan 0.000 0.453 232 T N -3.889 110.700 114.554 0.058 0.000 3.037 232 T HA 0.234 4.584 4.350 0.000 0.000 0.252 232 T C 1.558 176.274 174.700 0.027 0.000 1.073 232 T CA 0.607 62.727 62.100 0.033 0.000 1.091 232 T CB 0.449 69.328 68.868 0.018 0.000 0.935 232 T HN 0.320 nan 8.240 nan 0.000 0.488 233 G N 1.260 110.080 108.800 0.033 0.000 2.148 233 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 233 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 233 G C -0.264 174.646 174.900 0.018 0.000 0.981 233 G CA 0.279 45.395 45.100 0.028 0.000 0.670 233 G HN 0.676 nan 8.290 nan 0.000 0.528 234 E N -0.485 119.721 120.200 0.010 0.000 2.195 234 E HA 0.524 4.874 4.350 0.000 0.000 0.271 234 E C 0.332 176.924 176.600 -0.014 0.000 0.923 234 E CA -1.054 55.338 56.400 -0.013 0.000 0.790 234 E CB 2.479 32.158 29.700 -0.035 0.000 1.155 234 E HN 0.071 nan 8.360 nan 0.000 0.402 235 V N 3.723 123.620 119.914 -0.028 0.000 2.673 235 V HA -0.007 4.113 4.120 0.000 0.000 0.303 235 V C 0.283 176.338 176.094 -0.066 0.000 1.046 235 V CA 0.483 62.771 62.300 -0.020 0.000 1.126 235 V CB 0.138 31.946 31.823 -0.025 0.000 0.934 235 V HN 0.539 nan 8.190 nan 0.000 0.487 236 K N 2.736 123.122 120.400 -0.023 0.000 2.395 236 K HA 0.824 5.144 4.320 0.000 0.000 0.247 236 K C -0.051 176.566 176.600 0.028 0.000 0.973 236 K CA -0.425 55.834 56.287 -0.047 0.000 0.828 236 K CB 2.479 34.975 32.500 -0.006 0.000 1.272 236 K HN 0.859 nan 8.250 nan 0.000 0.439 237 G N 0.074 108.938 108.800 0.108 0.000 2.684 237 G HA2 0.401 4.361 3.960 0.000 0.000 0.290 237 G HA3 0.401 4.361 3.960 0.000 0.000 0.290 237 G C -1.927 173.167 174.900 0.323 0.000 1.425 237 G CA -0.281 44.986 45.100 0.278 0.000 0.822 237 G HN 0.546 nan 8.290 nan 0.000 0.482 238 H N 0.160 119.305 119.070 0.125 0.000 2.877 238 H HA 0.346 4.903 4.556 0.000 0.000 0.347 238 H C -1.215 174.137 175.328 0.040 0.000 1.042 238 H CA -0.567 55.485 56.048 0.006 0.000 1.276 238 H CB 1.470 31.222 29.762 -0.015 0.000 1.681 238 H HN 0.363 nan 8.280 nan 0.000 0.521 239 Y N 5.452 125.505 120.300 -0.411 0.000 2.624 239 Y HA 0.145 4.695 4.550 0.000 0.000 0.354 239 Y C 0.622 176.413 175.900 -0.182 0.000 1.051 239 Y CA -0.677 57.250 58.100 -0.289 0.000 1.377 239 Y CB -0.471 37.774 38.460 -0.358 0.000 1.168 239 Y HN 0.325 nan 8.280 nan 0.000 0.525 240 L N 3.798 125.046 121.223 0.042 0.000 2.319 240 L HA 0.189 4.530 4.340 0.000 0.000 0.280 240 L C 0.635 177.506 176.870 0.002 0.000 1.099 240 L CA -0.033 54.735 54.840 -0.120 0.000 0.828 240 L CB 0.465 42.083 42.059 -0.736 0.000 1.150 240 L HN 0.626 nan 8.230 nan 0.000 0.442 241 N N 1.871 120.654 118.700 0.138 0.000 2.420 241 N HA 0.201 4.942 4.740 0.000 0.000 0.262 241 N C 0.566 176.208 175.510 0.220 0.000 1.144 241 N CA -0.097 53.056 53.050 0.172 0.000 0.952 241 N CB 1.102 39.679 38.487 0.149 0.000 1.081 241 N HN 0.776 nan 8.380 nan 0.000 0.480 242 A N 2.688 125.599 122.820 0.150 0.000 2.238 242 A HA 0.071 4.391 4.320 0.000 0.000 0.210 242 A C 0.693 178.296 177.584 0.032 0.000 1.179 242 A CA 0.014 52.086 52.037 0.057 0.000 0.827 242 A CB 0.029 19.031 19.000 0.003 0.000 0.856 242 A HN 0.595 nan 8.150 nan 0.000 0.488 243 T N 1.874 116.506 114.554 0.130 0.000 2.866 243 T HA 0.417 4.767 4.350 0.000 0.000 0.293 243 T C 0.225 174.922 174.700 -0.005 0.000 1.005 243 T CA 0.949 63.121 62.100 0.120 0.000 1.162 243 T CB 0.471 69.347 68.868 0.013 0.000 0.968 243 T HN 0.712 nan 8.240 nan 0.000 0.530 244 A N 2.578 125.390 122.820 -0.014 0.000 2.583 244 A HA 0.813 5.133 4.320 0.000 0.000 0.289 244 A C 1.317 178.870 177.584 -0.051 0.000 1.151 244 A CA -0.303 51.688 52.037 -0.076 0.000 0.695 244 A CB 0.684 19.589 19.000 -0.158 0.000 1.290 244 A HN 0.750 nan 8.150 nan 0.000 0.419 245 G N -0.768 107.997 108.800 -0.060 0.000 2.448 245 G HA2 0.338 4.298 3.960 0.000 0.000 0.218 245 G HA3 0.338 4.298 3.960 0.000 0.000 0.218 245 G C 0.675 175.551 174.900 -0.040 0.000 1.135 245 G CA 1.791 46.866 45.100 -0.043 0.000 0.784 245 G HN 1.623 nan 8.290 nan 0.000 0.543 246 T N -4.784 109.738 114.554 -0.054 0.000 2.896 246 T HA 0.273 4.623 4.350 0.000 0.000 0.297 246 T C 0.794 175.452 174.700 -0.069 0.000 1.108 246 T CA -0.116 61.954 62.100 -0.051 0.000 1.004 246 T CB 1.315 70.153 68.868 -0.049 0.000 1.159 246 T HN -0.066 nan 8.240 nan 0.000 0.499 247 C N 0.776 120.039 119.300 -0.061 0.000 2.425 247 C HA -0.020 4.441 4.460 0.000 0.000 0.277 247 C C 2.389 177.315 174.990 -0.107 0.000 1.280 247 C CA 1.467 60.437 59.018 -0.081 0.000 1.744 247 C CB -1.472 26.232 27.740 -0.060 0.000 1.989 247 C HN 1.060 nan 8.230 nan 0.000 0.491 248 E N 0.496 120.643 120.200 -0.088 0.000 2.077 248 E HA -0.145 4.205 4.350 0.000 0.000 0.193 248 E C 2.299 178.819 176.600 -0.132 0.000 0.989 248 E CA 1.163 57.507 56.400 -0.094 0.000 0.800 248 E CB -0.277 29.386 29.700 -0.062 0.000 0.746 248 E HN 0.560 nan 8.360 nan 0.000 0.452 249 E N 0.188 120.305 120.200 -0.140 0.000 2.072 249 E HA -0.163 4.187 4.350 0.000 0.000 0.191 249 E C 2.013 178.425 176.600 -0.312 0.000 0.985 249 E CA 0.797 57.074 56.400 -0.206 0.000 0.801 249 E CB -0.289 29.306 29.700 -0.176 0.000 0.750 249 E HN 0.321 nan 8.360 nan 0.000 0.452 250 M N -0.262 119.190 119.600 -0.247 0.000 2.080 250 M HA -0.202 4.278 4.480 0.000 0.000 0.260 250 M C 1.911 178.024 176.300 -0.311 0.000 1.068 250 M CA 1.423 56.566 55.300 -0.261 0.000 1.109 250 M CB 0.002 32.485 32.600 -0.196 0.000 1.342 250 M HN 0.032 nan 8.290 nan 0.000 0.405 251 M N 0.142 119.566 119.600 -0.292 0.000 2.175 251 M HA -0.154 4.326 4.480 0.000 0.000 0.264 251 M C 1.924 178.018 176.300 -0.344 0.000 1.063 251 M CA 1.643 56.725 55.300 -0.363 0.000 1.119 251 M CB -1.156 31.270 32.600 -0.291 0.000 1.377 251 M HN 0.279 nan 8.290 nan 0.000 0.415 252 K N -0.151 120.082 120.400 -0.278 0.000 2.063 252 K HA -0.160 4.160 4.320 0.000 0.000 0.208 252 K C 2.138 178.544 176.600 -0.324 0.000 1.048 252 K CA 1.348 57.503 56.287 -0.219 0.000 0.928 252 K CB -0.082 32.325 32.500 -0.154 0.000 0.713 252 K HN 0.335 nan 8.250 nan 0.000 0.442 253 R N 0.008 120.146 120.500 -0.605 0.000 2.075 253 R HA -0.047 4.293 4.340 0.000 0.000 0.232 253 R C 2.394 178.655 176.300 -0.065 0.000 1.126 253 R CA 1.124 56.804 56.100 -0.700 0.000 0.963 253 R CB -0.306 29.490 30.300 -0.841 0.000 0.858 253 R HN 0.164 nan 8.270 nan 0.000 0.435 254 A N 1.241 123.967 122.820 -0.156 0.000 1.902 254 A HA -0.048 4.272 4.320 0.000 0.000 0.217 254 A C 1.434 179.028 177.584 0.016 0.000 1.181 254 A CA 0.875 52.856 52.037 -0.093 0.000 0.623 254 A CB -0.470 18.295 19.000 -0.391 0.000 0.818 254 A HN 0.051 nan 8.150 nan 0.000 0.443 258 K N 0.546 121.083 120.400 0.229 0.000 2.032 258 K HA -0.194 4.127 4.320 0.000 0.000 0.209 258 K C 1.336 178.036 176.600 0.167 0.000 1.048 258 K CA 1.905 58.312 56.287 0.199 0.000 0.927 258 K CB -0.143 32.504 32.500 0.245 0.000 0.712 258 K HN 0.419 nan 8.250 nan 0.000 0.441 259 E N 0.591 120.895 120.200 0.174 0.000 2.268 259 E HA -0.119 4.231 4.350 0.000 0.000 0.195 259 E C 1.918 178.604 176.600 0.143 0.000 0.995 259 E CA 0.693 57.178 56.400 0.141 0.000 0.836 259 E CB 0.058 29.836 29.700 0.130 0.000 0.763 259 E HN 0.433 nan 8.360 nan 0.000 0.491 260 L N -0.521 120.808 121.223 0.176 0.000 2.558 260 L HA 0.118 4.458 4.340 0.000 0.000 0.225 260 L C 1.407 178.423 176.870 0.244 0.000 1.128 260 L CA 0.461 55.420 54.840 0.199 0.000 0.868 260 L CB -0.024 42.156 42.059 0.202 0.000 1.006 260 L HN 0.191 nan 8.230 nan 0.000 0.454 261 G N 0.670 109.589 108.800 0.198 0.000 2.148 261 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 261 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 261 G C 0.388 175.429 174.900 0.235 0.000 0.981 261 G CA 0.285 45.507 45.100 0.203 0.000 0.670 261 G HN 0.256 nan 8.290 nan 0.000 0.528 262 V N -2.203 117.817 119.914 0.177 0.000 2.953 262 V HA 0.735 4.855 4.120 0.000 0.000 0.304 262 V C -0.062 176.086 176.094 0.090 0.000 1.073 262 V CA -0.856 61.499 62.300 0.093 0.000 1.064 262 V CB 1.257 33.076 31.823 -0.006 0.000 1.047 262 V HN 0.038 nan 8.190 nan 0.000 0.478 263 P HA 0.279 nan 4.420 nan 0.000 0.230 263 P C 0.103 177.438 177.300 0.058 0.000 1.168 263 P CA 0.735 63.886 63.100 0.084 0.000 0.793 263 P CB 0.552 32.329 31.700 0.128 0.000 0.851 264 I N -0.254 120.354 120.570 0.063 0.000 2.775 264 I HA 0.368 4.538 4.170 0.000 0.000 0.295 264 I C -1.210 174.914 176.117 0.010 0.000 1.287 264 I CA -1.545 59.761 61.300 0.010 0.000 1.029 264 I CB 2.307 40.300 38.000 -0.012 0.000 1.282 264 I HN -0.248 nan 8.210 nan 0.000 0.426 265 I N 4.337 124.893 120.570 -0.023 0.000 3.206 265 I HA 0.702 4.873 4.170 0.000 0.000 0.313 265 I C -0.926 175.185 176.117 -0.010 0.000 1.103 265 I CA -0.979 60.322 61.300 0.001 0.000 0.985 265 I CB 2.197 40.216 38.000 0.032 0.000 1.240 265 I HN 0.696 nan 8.210 nan 0.000 0.464 266 M N 1.450 121.089 119.600 0.064 0.000 2.658 266 M HA 0.657 5.137 4.480 0.000 0.000 0.295 266 M C -1.479 174.925 176.300 0.174 0.000 1.248 266 M CA -0.569 54.801 55.300 0.117 0.000 0.843 266 M CB 2.243 34.980 32.600 0.229 0.000 1.749 266 M HN 0.793 nan 8.290 nan 0.000 0.464 267 H N -0.443 118.650 119.070 0.038 0.000 2.974 267 H HA 0.449 5.005 4.556 0.000 0.000 0.366 267 H C -2.013 173.348 175.328 0.055 0.000 1.155 267 H CA -0.519 55.543 56.048 0.022 0.000 1.186 267 H CB 1.810 31.569 29.762 -0.006 0.000 1.799 267 H HN 0.769 nan 8.280 nan 0.000 0.541 268 D N 4.741 124.851 120.400 -0.483 0.000 2.441 268 D HA 0.013 4.653 4.640 0.000 0.000 0.221 268 D C 0.735 176.706 176.300 -0.548 0.000 1.156 268 D CA -0.154 53.643 54.000 -0.338 0.000 0.896 268 D CB -0.094 40.547 40.800 -0.265 0.000 1.028 268 D HN 0.609 nan 8.370 nan 0.000 0.509 269 Y N 1.173 121.197 120.300 -0.460 0.000 2.352 269 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 269 Y C 1.322 176.920 175.900 -0.502 0.000 1.136 269 Y CA 0.889 58.732 58.100 -0.428 0.000 1.227 269 Y CB -0.464 37.825 38.460 -0.285 0.000 0.991 269 Y HN 0.235 nan 8.280 nan 0.000 0.545 270 L N 0.391 121.090 121.223 -0.874 0.000 2.202 270 L HA -0.037 4.303 4.340 0.000 0.000 0.205 270 L C 2.605 179.212 176.870 -0.438 0.000 1.083 270 L CA 1.424 55.782 54.840 -0.804 0.000 0.790 270 L CB -0.732 40.873 42.059 -0.757 0.000 0.942 270 L HN 0.418 nan 8.230 nan 0.000 0.452 271 T N -3.481 110.873 114.554 -0.334 0.000 2.978 271 T HA -0.001 4.349 4.350 0.000 0.000 0.262 271 T C 1.904 176.490 174.700 -0.189 0.000 1.063 271 T CA 0.807 62.775 62.100 -0.220 0.000 1.140 271 T CB -0.502 68.264 68.868 -0.170 0.000 0.886 271 T HN 0.306 nan 8.240 nan 0.000 0.470 272 G N 1.423 110.079 108.800 -0.241 0.000 2.394 272 G HA2 0.425 4.385 3.960 0.000 0.000 0.214 272 G HA3 0.425 4.385 3.960 0.000 0.000 0.214 272 G C 0.873 175.746 174.900 -0.045 0.000 1.176 272 G CA 0.262 45.304 45.100 -0.097 0.000 0.786 272 G HN 1.243 nan 8.290 nan 0.000 0.533 273 G N -2.033 106.685 108.800 -0.137 0.000 2.515 273 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 273 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 273 G C 0.124 174.975 174.900 -0.082 0.000 1.274 273 G CA -0.164 44.837 45.100 -0.165 0.000 0.874 273 G HN 0.082 nan 8.290 nan 0.000 0.631 274 F N 0.541 120.489 119.950 -0.003 0.000 2.171 274 F HA 0.001 4.528 4.527 0.000 0.000 0.300 274 F C 3.115 178.939 175.800 0.039 0.000 1.090 274 F CA 2.312 60.325 58.000 0.021 0.000 1.293 274 F CB -0.549 38.412 39.000 -0.065 0.000 1.013 274 F HN 0.550 nan 8.300 nan 0.000 0.486 275 T N -0.196 114.480 114.554 0.202 0.000 2.708 275 T HA -0.191 4.159 4.350 0.000 0.000 0.266 275 T C 2.323 177.069 174.700 0.078 0.000 1.037 275 T CA 1.435 63.609 62.100 0.122 0.000 1.146 275 T CB -0.701 68.218 68.868 0.085 0.000 0.865 275 T HN 0.279 nan 8.240 nan 0.000 0.435 276 A N 2.009 124.866 122.820 0.062 0.000 1.902 276 A HA -0.151 4.169 4.320 0.000 0.000 0.217 276 A C 2.269 179.814 177.584 -0.064 0.000 1.181 276 A CA 1.637 53.671 52.037 -0.004 0.000 0.623 276 A CB -0.814 18.198 19.000 0.021 0.000 0.818 276 A HN 0.541 nan 8.150 nan 0.000 0.443 277 N N -0.513 118.228 118.700 0.068 0.000 2.120 277 N HA -0.147 4.593 4.740 0.000 0.000 0.188 277 N C 1.632 177.163 175.510 0.035 0.000 1.024 277 N CA 2.076 55.164 53.050 0.065 0.000 0.852 277 N CB -0.173 38.472 38.487 0.263 0.000 1.003 277 N HN 0.440 nan 8.380 nan 0.000 0.424 278 T N 0.078 114.689 114.554 0.095 0.000 2.746 278 T HA -0.048 4.302 4.350 0.000 0.000 0.267 278 T C 2.124 176.843 174.700 0.031 0.000 1.039 278 T CA 1.198 63.347 62.100 0.082 0.000 1.142 278 T CB -0.300 68.638 68.868 0.117 0.000 0.866 278 T HN 0.204 nan 8.240 nan 0.000 0.444 279 S N 1.283 116.989 115.700 0.011 0.000 2.370 279 S HA -0.065 4.405 4.470 0.000 0.000 0.226 279 S C 1.927 176.524 174.600 -0.005 0.000 1.033 279 S CA 0.817 59.016 58.200 -0.002 0.000 1.011 279 S CB -0.485 62.700 63.200 -0.025 0.000 0.852 279 S HN 0.247 nan 8.310 nan 0.000 0.457 280 L N 1.688 122.868 121.223 -0.072 0.000 2.056 280 L HA 0.058 4.398 4.340 0.000 0.000 0.207 280 L C 2.351 179.229 176.870 0.013 0.000 1.078 280 L CA 1.753 56.547 54.840 -0.076 0.000 0.749 280 L CB -1.035 40.868 42.059 -0.260 0.000 0.901 280 L HN 0.245 nan 8.230 nan 0.000 0.433 281 A N -0.337 122.476 122.820 -0.011 0.000 1.902 281 A HA -0.198 4.122 4.320 0.000 0.000 0.217 281 A C 2.272 179.851 177.584 -0.009 0.000 1.181 281 A CA 2.119 54.149 52.037 -0.012 0.000 0.623 281 A CB -0.864 18.125 19.000 -0.018 0.000 0.818 281 A HN 0.496 nan 8.150 nan 0.000 0.443 282 I N -2.183 118.393 120.570 0.010 0.000 2.226 282 I HA -0.257 3.913 4.170 0.000 0.000 0.245 282 I C 2.437 178.561 176.117 0.012 0.000 1.100 282 I CA 1.661 62.962 61.300 0.000 0.000 1.374 282 I CB -0.373 37.634 38.000 0.011 0.000 1.057 282 I HN 0.538 nan 8.210 nan 0.000 0.413 283 Y N 0.892 121.167 120.300 -0.042 0.000 2.181 283 Y HA -0.329 4.221 4.550 0.000 0.000 0.288 283 Y C 2.707 178.599 175.900 -0.013 0.000 1.146 283 Y CA 1.655 59.738 58.100 -0.028 0.000 1.164 283 Y CB -0.367 38.072 38.460 -0.035 0.000 0.982 283 Y HN 0.192 nan 8.280 nan 0.000 0.515 284 C N 0.074 119.426 119.300 0.086 0.000 2.429 284 C HA -0.134 4.326 4.460 0.000 0.000 0.277 284 C C 2.740 177.712 174.990 -0.030 0.000 1.262 284 C CA 1.386 60.437 59.018 0.055 0.000 1.733 284 C CB -1.202 26.592 27.740 0.090 0.000 2.010 284 C HN 0.582 nan 8.230 nan 0.000 0.483 285 R N 1.794 122.219 120.500 -0.125 0.000 2.091 285 R HA -0.113 4.227 4.340 0.000 0.000 0.238 285 R C 1.449 177.672 176.300 -0.129 0.000 1.136 285 R CA 2.053 58.032 56.100 -0.202 0.000 0.959 285 R CB -0.842 29.347 30.300 -0.184 0.000 0.856 285 R HN 0.421 nan 8.270 nan 0.000 0.437 286 D N -0.490 119.813 120.400 -0.163 0.000 2.317 286 D HA -0.020 4.620 4.640 0.000 0.000 0.211 286 D C 0.421 176.597 176.300 -0.207 0.000 0.966 286 D CA 0.779 54.675 54.000 -0.174 0.000 0.876 286 D CB 0.057 40.748 40.800 -0.182 0.000 0.927 286 D HN 0.354 nan 8.370 nan 0.000 0.519 287 N N -0.851 117.696 118.700 -0.255 0.000 2.159 287 N HA 0.117 4.857 4.740 0.000 0.000 0.217 287 N C 0.863 176.345 175.510 -0.046 0.000 1.223 287 N CA 0.408 53.330 53.050 -0.214 0.000 0.896 287 N CB 1.986 40.202 38.487 -0.452 0.000 1.064 287 N HN 0.071 nan 8.380 nan 0.000 0.518 288 G N 1.650 110.480 108.800 0.049 0.000 2.147 288 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 288 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 288 G C -0.150 174.786 174.900 0.060 0.000 1.005 288 G CA 0.007 45.181 45.100 0.123 0.000 0.713 288 G HN 0.227 nan 8.290 nan 0.000 0.515 289 L N 0.146 121.450 121.223 0.135 0.000 2.312 289 L HA 0.555 4.895 4.340 0.000 0.000 0.281 289 L C 1.200 178.129 176.870 0.098 0.000 1.070 289 L CA -1.011 53.881 54.840 0.087 0.000 0.805 289 L CB 1.148 43.282 42.059 0.124 0.000 1.174 289 L HN 0.078 nan 8.230 nan 0.000 0.434 290 L N 3.582 124.780 121.223 -0.041 0.000 2.452 290 L HA 0.214 4.554 4.340 0.000 0.000 0.267 290 L C -0.405 176.405 176.870 -0.100 0.000 1.188 290 L CA -0.249 54.551 54.840 -0.066 0.000 0.821 290 L CB 0.823 42.779 42.059 -0.171 0.000 1.102 290 L HN 0.377 nan 8.230 nan 0.000 0.470 291 L N 2.491 123.622 121.223 -0.152 0.000 2.377 291 L HA 0.340 4.680 4.340 0.000 0.000 0.270 291 L C -0.598 176.079 176.870 -0.323 0.000 0.991 291 L CA -0.261 54.478 54.840 -0.168 0.000 0.851 291 L CB 0.980 42.993 42.059 -0.077 0.000 1.218 291 L HN 0.459 nan 8.230 nan 0.000 0.420 292 H N 5.350 124.109 119.070 -0.518 0.000 2.620 292 H HA 0.548 5.104 4.556 0.000 0.000 0.313 292 H C -0.789 174.414 175.328 -0.210 0.000 1.075 292 H CA -0.400 55.302 56.048 -0.577 0.000 1.397 292 H CB 0.723 29.867 29.762 -1.029 0.000 1.446 292 H HN 0.492 nan 8.280 nan 0.000 0.493 293 I N 5.876 126.097 120.570 -0.581 0.000 2.339 293 I HA 0.114 4.284 4.170 0.000 0.000 0.290 293 I C 0.144 176.083 176.117 -0.298 0.000 0.994 293 I CA -0.400 60.705 61.300 -0.324 0.000 1.191 293 I CB 0.787 38.592 38.000 -0.325 0.000 1.343 293 I HN 0.722 nan 8.210 nan 0.000 0.458 294 H N 7.512 126.482 119.070 -0.167 0.000 2.473 294 H HA 0.319 4.875 4.556 0.000 0.000 0.327 294 H C 0.379 175.656 175.328 -0.087 0.000 1.105 294 H CA -0.436 55.474 56.048 -0.229 0.000 1.280 294 H CB 1.434 31.105 29.762 -0.151 0.000 1.450 294 H HN 0.586 nan 8.280 nan 0.000 0.492 295 R N 3.159 123.446 120.500 -0.355 0.000 2.568 295 R HA 0.405 4.746 4.340 0.000 0.000 0.288 295 R C 0.169 176.468 176.300 -0.001 0.000 1.077 295 R CA -0.425 55.651 56.100 -0.040 0.000 1.102 295 R CB -0.030 30.218 30.300 -0.086 0.000 1.278 295 R HN 0.377 nan 8.270 nan 0.000 0.560 296 A N 1.602 124.530 122.820 0.179 0.000 2.598 296 A HA 0.002 4.322 4.320 0.000 0.000 0.239 296 A C 0.963 178.539 177.584 -0.014 0.000 1.032 296 A CA 1.085 53.213 52.037 0.151 0.000 0.760 296 A CB -0.236 18.827 19.000 0.105 0.000 0.946 296 A HN 0.875 nan 8.150 nan 0.000 0.512 297 M N 0.349 119.930 119.600 -0.033 0.000 2.995 297 M HA -0.306 4.174 4.480 0.000 0.000 0.207 297 M C 1.030 177.260 176.300 -0.116 0.000 0.593 297 M CA 1.952 57.192 55.300 -0.098 0.000 0.791 297 M CB -2.014 30.514 32.600 -0.121 0.000 2.827 297 M HN 1.278 nan 8.290 nan 0.000 0.293 298 H N -0.734 118.262 119.070 -0.123 0.000 2.387 298 H HA 0.218 4.774 4.556 0.000 0.000 0.299 298 H C 1.707 177.000 175.328 -0.058 0.000 1.099 298 H CA 2.005 58.009 56.048 -0.073 0.000 1.315 298 H CB -0.524 29.218 29.762 -0.034 0.000 1.380 298 H HN 0.500 nan 8.280 nan 0.000 0.513 299 A N 1.132 123.383 122.820 -0.949 0.000 2.119 299 A HA 0.018 4.338 4.320 0.000 0.000 0.217 299 A C 2.456 179.883 177.584 -0.261 0.000 1.153 299 A CA 0.942 52.603 52.037 -0.626 0.000 0.692 299 A CB -0.681 17.943 19.000 -0.627 0.000 0.799 299 A HN 0.358 nan 8.150 nan 0.000 0.458 300 V N -0.140 119.656 119.914 -0.197 0.000 2.392 300 V HA -0.264 3.856 4.120 0.000 0.000 0.249 300 V C 2.209 178.273 176.094 -0.050 0.000 1.059 300 V CA 2.214 64.454 62.300 -0.099 0.000 1.051 300 V CB -0.538 31.235 31.823 -0.083 0.000 0.658 300 V HN 0.629 nan 8.190 nan 0.000 0.455 301 I N 0.428 120.970 120.570 -0.047 0.000 2.927 301 I HA 0.001 4.171 4.170 0.000 0.000 0.268 301 I C 1.647 177.781 176.117 0.029 0.000 1.153 301 I CA 1.028 62.329 61.300 0.003 0.000 1.459 301 I CB -0.059 37.952 38.000 0.019 0.000 1.149 301 I HN 0.452 nan 8.210 nan 0.000 0.443 302 D N -0.378 120.029 120.400 0.013 0.000 2.433 302 D HA -0.023 4.617 4.640 0.000 0.000 0.211 302 D C 1.794 178.095 176.300 0.002 0.000 1.114 302 D CA -0.049 53.974 54.000 0.038 0.000 0.837 302 D CB 0.056 40.931 40.800 0.125 0.000 0.984 302 D HN -0.046 nan 8.370 nan 0.000 0.505 303 R N 0.230 120.720 120.500 -0.016 0.000 2.062 303 R HA 0.074 4.414 4.340 0.000 0.000 0.226 303 R C 0.471 176.793 176.300 0.036 0.000 1.125 303 R CA 1.076 57.168 56.100 -0.013 0.000 0.966 303 R CB -0.061 30.210 30.300 -0.047 0.000 0.861 303 R HN 0.033 nan 8.270 nan 0.000 0.433 304 Q N 0.410 120.246 119.800 0.060 0.000 2.259 304 Q HA 0.105 4.445 4.340 0.000 0.000 0.249 304 Q C 0.237 176.310 176.000 0.121 0.000 0.914 304 Q CA -0.048 55.806 55.803 0.086 0.000 0.904 304 Q CB 1.426 30.220 28.738 0.092 0.000 1.213 304 Q HN 0.222 nan 8.270 nan 0.000 0.428 305 R N 1.927 122.497 120.500 0.117 0.000 2.148 305 R HA -0.116 4.224 4.340 0.000 0.000 0.223 305 R C 1.226 177.606 176.300 0.135 0.000 1.088 305 R CA 1.459 57.639 56.100 0.132 0.000 0.985 305 R CB 0.326 30.691 30.300 0.108 0.000 0.880 305 R HN 0.632 nan 8.270 nan 0.000 0.451 306 N N -1.302 117.482 118.700 0.139 0.000 2.392 306 N HA -0.089 4.651 4.740 0.000 0.000 0.177 306 N C -0.389 175.255 175.510 0.224 0.000 1.066 306 N CA 0.554 53.694 53.050 0.150 0.000 0.895 306 N CB 0.157 38.721 38.487 0.127 0.000 0.988 306 N HN 0.223 nan 8.380 nan 0.000 0.457 307 H N -1.418 117.731 119.070 0.132 0.000 3.029 307 H HA 0.572 5.128 4.556 0.000 0.000 0.358 307 H C 0.051 175.496 175.328 0.195 0.000 1.129 307 H CA 0.380 56.540 56.048 0.187 0.000 1.230 307 H CB 1.415 31.271 29.762 0.157 0.000 1.827 307 H HN 0.335 nan 8.280 nan 0.000 0.530 308 G N 2.534 111.317 108.800 -0.028 0.000 2.250 308 G HA2 -0.001 3.959 3.960 0.000 0.000 0.196 308 G HA3 -0.001 3.959 3.960 0.000 0.000 0.196 308 G C -1.549 173.379 174.900 0.047 0.000 1.308 308 G CA -0.300 44.802 45.100 0.004 0.000 1.207 308 G HN 0.640 nan 8.290 nan 0.000 0.505 309 I N 0.982 121.577 120.570 0.042 0.000 2.499 309 I HA 0.338 4.508 4.170 0.000 0.000 0.288 309 I C 0.121 176.322 176.117 0.140 0.000 1.048 309 I CA -0.879 60.466 61.300 0.075 0.000 1.062 309 I CB 2.025 40.042 38.000 0.029 0.000 1.238 309 I HN 0.667 nan 8.210 nan 0.000 0.426 310 H N 4.762 123.889 119.070 0.095 0.000 2.790 310 H HA 0.011 4.567 4.556 0.000 0.000 0.358 310 H C 0.381 175.822 175.328 0.189 0.000 1.103 310 H CA 0.661 56.812 56.048 0.170 0.000 1.426 310 H CB 1.078 30.942 29.762 0.170 0.000 1.424 310 H HN 0.648 nan 8.280 nan 0.000 0.599 311 F N 4.957 124.790 119.950 -0.196 0.000 2.269 311 F HA -0.180 4.347 4.527 0.000 0.000 0.301 311 F C 2.581 178.337 175.800 -0.074 0.000 1.082 311 F CA 1.450 59.342 58.000 -0.180 0.000 1.360 311 F CB -0.086 38.611 39.000 -0.504 0.000 1.041 311 F HN 0.664 nan 8.300 nan 0.000 0.512 312 R N -0.408 120.328 120.500 0.392 0.000 2.105 312 R HA -0.128 4.213 4.340 0.000 0.000 0.239 312 R C 1.783 178.102 176.300 0.031 0.000 1.135 312 R CA 1.976 58.231 56.100 0.258 0.000 0.967 312 R CB -1.451 29.139 30.300 0.484 0.000 0.861 312 R HN 0.283 nan 8.270 nan 0.000 0.442 313 V N 1.991 121.944 119.914 0.064 0.000 2.379 313 V HA -0.165 3.955 4.120 0.000 0.000 0.245 313 V C 2.502 178.623 176.094 0.044 0.000 1.044 313 V CA 1.520 63.840 62.300 0.032 0.000 1.036 313 V CB -0.412 31.413 31.823 0.002 0.000 0.664 313 V HN 0.278 nan 8.190 nan 0.000 0.453 314 L N 0.171 121.374 121.223 -0.033 0.000 2.131 314 L HA -0.139 4.202 4.340 0.000 0.000 0.210 314 L C 2.672 179.413 176.870 -0.216 0.000 1.092 314 L CA 1.421 56.274 54.840 0.022 0.000 0.759 314 L CB -0.799 41.282 42.059 0.037 0.000 0.903 314 L HN 0.368 nan 8.230 nan 0.000 0.435 315 A N 0.224 122.629 122.820 -0.691 0.000 1.897 315 A HA -0.160 4.160 4.320 0.000 0.000 0.215 315 A C 2.350 179.821 177.584 -0.189 0.000 1.181 315 A CA 1.256 52.947 52.037 -0.577 0.000 0.620 315 A CB -0.239 18.338 19.000 -0.704 0.000 0.821 315 A HN 0.270 nan 8.150 nan 0.000 0.443 316 K N -0.121 120.264 120.400 -0.025 0.000 2.032 316 K HA -0.111 4.209 4.320 0.000 0.000 0.209 316 K C 2.324 178.991 176.600 0.112 0.000 1.048 316 K CA 1.198 57.603 56.287 0.196 0.000 0.927 316 K CB -0.372 32.259 32.500 0.219 0.000 0.712 316 K HN 0.429 nan 8.250 nan 0.000 0.441 317 A N 2.010 124.882 122.820 0.087 0.000 1.908 317 A HA -0.179 4.141 4.320 0.000 0.000 0.218 317 A C 2.080 179.685 177.584 0.035 0.000 1.181 317 A CA 1.207 53.271 52.037 0.046 0.000 0.627 317 A CB -0.632 18.459 19.000 0.151 0.000 0.818 317 A HN 0.262 nan 8.150 nan 0.000 0.445 318 L N -0.342 120.897 121.223 0.027 0.000 2.046 318 L HA -0.143 4.197 4.340 0.000 0.000 0.208 318 L C 2.489 179.234 176.870 -0.209 0.000 1.077 318 L CA 2.405 57.128 54.840 -0.194 0.000 0.747 318 L CB -0.902 40.765 42.059 -0.654 0.000 0.896 318 L HN 0.560 nan 8.230 nan 0.000 0.432 319 R N -0.506 119.855 120.500 -0.231 0.000 2.105 319 R HA -0.207 4.133 4.340 0.000 0.000 0.239 319 R C 2.331 178.488 176.300 -0.238 0.000 1.135 319 R CA 1.950 57.859 56.100 -0.317 0.000 0.967 319 R CB -0.137 29.805 30.300 -0.597 0.000 0.861 319 R HN 0.373 nan 8.270 nan 0.000 0.442 320 M N -0.874 118.606 119.600 -0.200 0.000 2.077 320 M HA -0.145 4.335 4.480 0.000 0.000 0.261 320 M C 2.539 178.754 176.300 -0.141 0.000 1.070 320 M CA 1.938 57.030 55.300 -0.346 0.000 1.125 320 M CB -0.306 31.817 32.600 -0.794 0.000 1.339 320 M HN 0.155 nan 8.290 nan 0.000 0.409 321 S N -0.400 115.269 115.700 -0.052 0.000 2.368 321 S HA 0.089 4.559 4.470 0.000 0.000 0.224 321 S C 0.828 175.461 174.600 0.055 0.000 1.029 321 S CA 1.212 59.475 58.200 0.105 0.000 0.988 321 S CB -0.347 63.004 63.200 0.251 0.000 0.838 321 S HN 0.674 nan 8.310 nan 0.000 0.462 322 G N -1.519 107.261 108.800 -0.034 0.000 3.101 322 G HA2 0.421 4.381 3.960 0.000 0.000 0.672 322 G HA3 0.421 4.381 3.960 0.000 0.000 0.672 322 G C -0.340 174.491 174.900 -0.114 0.000 1.331 322 G CA -0.461 44.596 45.100 -0.072 0.000 0.925 322 G HN 1.026 nan 8.290 nan 0.000 0.596 323 G N 0.606 109.317 108.800 -0.148 0.000 2.733 323 G HA2 0.593 4.553 3.960 0.000 0.000 0.297 323 G HA3 0.593 4.553 3.960 0.000 0.000 0.297 323 G C -0.088 174.725 174.900 -0.145 0.000 1.452 323 G CA 0.165 45.165 45.100 -0.167 0.000 0.940 323 G HN 0.345 nan 8.290 nan 0.000 0.547 324 D N -0.160 120.157 120.400 -0.140 0.000 2.213 324 D HA 0.067 4.707 4.640 0.000 0.000 0.205 324 D C 0.451 176.773 176.300 0.037 0.000 0.961 324 D CA 1.163 55.117 54.000 -0.076 0.000 0.853 324 D CB 0.273 41.014 40.800 -0.098 0.000 0.967 324 D HN 0.598 nan 8.370 nan 0.000 0.496 325 H N -1.008 117.935 119.070 -0.212 0.000 2.747 325 H HA 0.558 5.114 4.556 0.000 0.000 0.371 325 H C -1.133 174.000 175.328 -0.324 0.000 1.161 325 H CA -1.109 54.792 56.048 -0.244 0.000 1.167 325 H CB 2.663 32.272 29.762 -0.255 0.000 1.732 325 H HN -0.140 nan 8.280 nan 0.000 0.544 326 L N 1.766 122.918 121.223 -0.118 0.000 2.493 326 L HA 0.217 4.557 4.340 0.000 0.000 0.265 326 L C -0.841 175.999 176.870 -0.049 0.000 0.954 326 L CA -0.373 54.389 54.840 -0.131 0.000 0.844 326 L CB 1.505 43.489 42.059 -0.125 0.000 1.302 326 L HN 0.718 nan 8.230 nan 0.000 0.405 327 H N 2.684 121.629 119.070 -0.207 0.000 2.928 327 H HA 0.150 4.706 4.556 0.000 0.000 0.338 327 H C 0.340 175.578 175.328 -0.150 0.000 1.047 327 H CA 0.837 56.767 56.048 -0.196 0.000 1.435 327 H CB 0.966 30.538 29.762 -0.317 0.000 1.428 327 H HN 0.779 nan 8.280 nan 0.000 0.590 328 S N 1.772 117.475 115.700 0.006 0.000 2.559 328 S HA 0.295 4.765 4.470 0.000 0.000 0.226 328 S C 1.018 175.711 174.600 0.155 0.000 1.030 328 S CA 0.091 58.387 58.200 0.161 0.000 0.956 328 S CB 1.140 64.546 63.200 0.345 0.000 0.900 328 S HN 1.085 nan 8.310 nan 0.000 0.510 329 G N 1.110 109.924 108.800 0.024 0.000 2.756 329 G HA2 -0.048 3.913 3.960 0.000 0.000 0.678 329 G HA3 -0.048 3.913 3.960 0.000 0.000 0.678 329 G C 0.235 175.220 174.900 0.142 0.000 1.349 329 G CA 0.239 45.369 45.100 0.051 0.000 0.847 329 G HN 1.041 nan 8.290 nan 0.000 0.548 330 T N -3.178 111.422 114.554 0.076 0.000 2.969 330 T HA 0.659 5.010 4.350 0.000 0.000 0.258 330 T C 2.066 176.799 174.700 0.054 0.000 0.962 330 T CA 1.868 64.018 62.100 0.084 0.000 0.903 330 T CB 0.348 69.167 68.868 -0.082 0.000 1.177 330 T HN 2.782 nan 8.240 nan 0.000 0.511 331 A N 1.253 124.085 122.820 0.021 0.000 1.693 331 A HA -0.289 4.032 4.320 0.000 0.000 0.227 331 A C 1.831 179.408 177.584 -0.012 0.000 0.457 331 A CA 2.650 54.688 52.037 0.001 0.000 1.106 331 A CB -2.331 16.661 19.000 -0.013 0.000 1.453 331 A HN 1.511 nan 8.150 nan 0.000 0.714 332 V N -1.875 117.995 119.914 -0.074 0.000 3.650 332 V HA 0.601 4.722 4.120 0.000 0.000 0.271 332 V C 1.441 177.424 176.094 -0.185 0.000 1.281 332 V CA 1.144 63.368 62.300 -0.126 0.000 1.120 332 V CB -0.710 30.974 31.823 -0.232 0.000 0.856 332 V HN 1.645 nan 8.190 nan 0.000 0.443 333 G N 1.310 109.974 108.800 -0.226 0.000 2.574 333 G HA2 0.284 4.244 3.960 0.000 0.000 0.248 333 G HA3 0.284 4.244 3.960 0.000 0.000 0.248 333 G C 0.737 175.346 174.900 -0.485 0.000 1.422 333 G CA 0.058 44.964 45.100 -0.323 0.000 1.051 333 G HN 0.476 nan 8.290 nan 0.000 0.560 334 K N -1.203 118.688 120.400 -0.848 0.000 2.365 334 K HA 0.169 4.489 4.320 0.000 0.000 0.197 334 K C 0.154 176.546 176.600 -0.348 0.000 1.042 334 K CA 0.297 56.022 56.287 -0.937 0.000 0.987 334 K CB -0.196 31.746 32.500 -0.930 0.000 0.779 334 K HN 0.180 nan 8.250 nan 0.000 0.484 335 L N 1.838 122.919 121.223 -0.236 0.000 2.331 335 L HA 0.307 4.647 4.340 0.000 0.000 0.275 335 L C -0.076 176.756 176.870 -0.064 0.000 1.022 335 L CA -0.926 53.838 54.840 -0.127 0.000 0.812 335 L CB 1.788 43.788 42.059 -0.097 0.000 1.257 335 L HN 0.097 nan 8.230 nan 0.000 0.435 336 E N 0.989 121.168 120.200 -0.035 0.000 2.373 336 E HA 0.487 4.837 4.350 0.000 0.000 0.267 336 E C -0.312 176.311 176.600 0.039 0.000 1.032 336 E CA -0.042 56.364 56.400 0.010 0.000 0.889 336 E CB 0.770 30.475 29.700 0.009 0.000 0.984 336 E HN 0.756 nan 8.360 nan 0.000 0.425 337 G N 4.356 113.189 108.800 0.055 0.000 2.213 337 G HA2 -0.062 3.898 3.960 0.000 0.000 0.249 337 G HA3 -0.062 3.898 3.960 0.000 0.000 0.249 337 G C -0.851 174.073 174.900 0.040 0.000 2.618 337 G CA -0.774 44.374 45.100 0.080 0.000 0.788 337 G HN 0.507 nan 8.290 nan 0.000 0.498 338 E N 2.049 122.265 120.200 0.027 0.000 2.418 338 E HA 0.118 4.468 4.350 0.000 0.000 0.261 338 E C 1.511 178.080 176.600 -0.053 0.000 1.070 338 E CA -0.485 55.914 56.400 -0.001 0.000 0.931 338 E CB 0.838 30.543 29.700 0.008 0.000 0.954 338 E HN 0.549 nan 8.360 nan 0.000 0.439 339 R N 2.317 122.784 120.500 -0.054 0.000 2.094 339 R HA -0.190 4.150 4.340 0.000 0.000 0.239 339 R C 1.634 177.854 176.300 -0.134 0.000 1.137 339 R CA 1.807 57.852 56.100 -0.092 0.000 0.943 339 R CB 0.048 30.307 30.300 -0.068 0.000 0.850 339 R HN 0.509 nan 8.270 nan 0.000 0.433 340 E N -0.108 120.025 120.200 -0.110 0.000 2.106 340 E HA -0.112 4.238 4.350 0.000 0.000 0.192 340 E C 2.075 178.561 176.600 -0.189 0.000 0.984 340 E CA 1.015 57.340 56.400 -0.125 0.000 0.806 340 E CB -0.099 29.549 29.700 -0.085 0.000 0.750 340 E HN 0.222 nan 8.360 nan 0.000 0.458 341 V N 1.211 120.994 119.914 -0.219 0.000 2.358 341 V HA -0.206 3.914 4.120 0.000 0.000 0.246 341 V C 2.342 177.948 176.094 -0.813 0.000 1.047 341 V CA 1.985 64.041 62.300 -0.408 0.000 1.035 341 V CB -0.924 30.758 31.823 -0.234 0.000 0.658 341 V HN 0.247 nan 8.190 nan 0.000 0.452 342 T N 0.650 114.908 114.554 -0.493 0.000 2.684 342 T HA -0.183 4.167 4.350 0.000 0.000 0.267 342 T C 1.906 176.454 174.700 -0.253 0.000 1.036 342 T CA 1.661 63.569 62.100 -0.320 0.000 1.148 342 T CB -0.353 68.440 68.868 -0.125 0.000 0.863 342 T HN 0.294 nan 8.240 nan 0.000 0.436 343 L N 1.426 122.495 121.223 -0.256 0.000 2.131 343 L HA -0.123 4.218 4.340 0.000 0.000 0.210 343 L C 2.908 179.717 176.870 -0.102 0.000 1.092 343 L CA 1.390 56.120 54.840 -0.183 0.000 0.759 343 L CB -0.628 41.331 42.059 -0.167 0.000 0.903 343 L HN 0.402 nan 8.230 nan 0.000 0.435 344 S N -0.261 115.341 115.700 -0.164 0.000 2.383 344 S HA -0.169 4.302 4.470 0.000 0.000 0.227 344 S C 1.952 176.628 174.600 0.127 0.000 1.026 344 S CA 0.911 59.076 58.200 -0.057 0.000 0.981 344 S CB -0.842 62.296 63.200 -0.105 0.000 0.818 344 S HN 0.408 nan 8.310 nan 0.000 0.472 345 F N 1.361 121.393 119.950 0.137 0.000 2.146 345 F HA -0.040 4.487 4.527 0.000 0.000 0.298 345 F C 2.700 178.576 175.800 0.126 0.000 1.096 345 F CA 0.644 58.748 58.000 0.174 0.000 1.275 345 F CB -0.496 38.674 39.000 0.283 0.000 1.008 345 F HN 0.108 nan 8.300 nan 0.000 0.480 346 V N 0.411 120.494 119.914 0.281 0.000 2.255 346 V HA -0.317 3.803 4.120 0.000 0.000 0.247 346 V C 1.836 178.010 176.094 0.134 0.000 1.051 346 V CA 2.151 64.566 62.300 0.191 0.000 1.018 346 V CB -0.520 31.369 31.823 0.110 0.000 0.641 346 V HN 0.269 nan 8.190 nan 0.000 0.445 347 D N -0.079 120.389 120.400 0.114 0.000 2.117 347 D HA -0.107 4.533 4.640 0.000 0.000 0.198 347 D C 2.130 178.519 176.300 0.148 0.000 0.982 347 D CA 1.136 55.202 54.000 0.109 0.000 0.828 347 D CB -0.299 40.555 40.800 0.090 0.000 0.967 347 D HN 0.335 nan 8.370 nan 0.000 0.464 348 L N 0.586 121.927 121.223 0.197 0.000 2.131 348 L HA -0.108 4.232 4.340 0.000 0.000 0.210 348 L C 2.521 179.469 176.870 0.130 0.000 1.092 348 L CA 0.927 55.934 54.840 0.280 0.000 0.759 348 L CB -0.391 41.856 42.059 0.313 0.000 0.903 348 L HN 0.137 nan 8.230 nan 0.000 0.435 349 M N -1.889 117.730 119.600 0.032 0.000 2.435 349 M HA -0.010 4.470 4.480 0.000 0.000 0.265 349 M C 2.051 178.232 176.300 -0.198 0.000 1.104 349 M CA 1.280 56.492 55.300 -0.147 0.000 1.140 349 M CB -0.046 32.509 32.600 -0.074 0.000 1.372 349 M HN -0.021 nan 8.290 nan 0.000 0.456 350 R N 0.633 121.090 120.500 -0.073 0.000 2.175 350 R HA 0.194 4.535 4.340 0.000 0.000 0.202 350 R C -0.155 176.120 176.300 -0.042 0.000 1.018 350 R CA 0.258 56.326 56.100 -0.053 0.000 1.029 350 R CB 0.160 30.473 30.300 0.021 0.000 0.959 350 R HN 0.387 nan 8.270 nan 0.000 0.480 351 D N 0.165 120.574 120.400 0.014 0.000 2.340 351 D HA 0.011 4.651 4.640 0.000 0.000 0.251 351 D C 0.264 176.665 176.300 0.169 0.000 1.080 351 D CA -0.114 53.946 54.000 0.100 0.000 0.971 351 D CB 1.171 42.062 40.800 0.151 0.000 1.137 351 D HN -0.126 nan 8.370 nan 0.000 0.475 352 D N -1.161 119.372 120.400 0.222 0.000 2.305 352 D HA -0.058 4.583 4.640 0.000 0.000 0.206 352 D C -0.731 175.836 176.300 0.444 0.000 0.974 352 D CA 0.499 54.687 54.000 0.314 0.000 0.871 352 D CB 0.262 41.196 40.800 0.224 0.000 0.947 352 D HN 0.308 nan 8.370 nan 0.000 0.516 353 Y N -0.385 120.044 120.300 0.215 0.000 2.399 353 Y HA 0.425 4.975 4.550 0.000 0.000 0.327 353 Y C -1.725 174.254 175.900 0.131 0.000 1.111 353 Y CA -0.949 57.237 58.100 0.144 0.000 1.047 353 Y CB 1.547 40.058 38.460 0.086 0.000 1.259 353 Y HN -0.341 nan 8.280 nan 0.000 0.434 354 V N 5.737 125.601 119.914 -0.084 0.000 2.443 354 V HA 0.338 4.458 4.120 0.000 0.000 0.293 354 V C -0.448 175.570 176.094 -0.126 0.000 1.021 354 V CA -1.009 61.292 62.300 0.001 0.000 0.848 354 V CB 1.503 33.369 31.823 0.072 0.000 0.998 354 V HN 0.669 nan 8.190 nan 0.000 0.424 355 E N 2.813 123.015 120.200 0.003 0.000 2.373 355 E HA 0.140 4.491 4.350 0.000 0.000 0.267 355 E C 0.093 176.689 176.600 -0.008 0.000 1.032 355 E CA -0.383 56.023 56.400 0.010 0.000 0.889 355 E CB 1.137 30.898 29.700 0.102 0.000 0.984 355 E HN 0.562 nan 8.360 nan 0.000 0.425 356 K N 2.229 122.623 120.400 -0.010 0.000 2.530 356 K HA -0.141 4.179 4.320 0.000 0.000 0.280 356 K C -0.544 176.034 176.600 -0.038 0.000 1.004 356 K CA 0.777 57.052 56.287 -0.019 0.000 1.071 356 K CB 0.318 32.813 32.500 -0.008 0.000 0.876 356 K HN 0.286 nan 8.250 nan 0.000 0.487 357 D N 4.019 124.374 120.400 -0.075 0.000 2.351 357 D HA 0.124 4.764 4.640 0.000 0.000 0.235 357 D C 0.311 176.519 176.300 -0.154 0.000 1.331 357 D CA -0.445 53.502 54.000 -0.088 0.000 0.959 357 D CB 0.613 41.380 40.800 -0.054 0.000 1.432 357 D HN 0.505 nan 8.370 nan 0.000 0.544 358 R N 0.722 121.103 120.500 -0.198 0.000 2.120 358 R HA -0.090 4.250 4.340 0.000 0.000 0.234 358 R C 1.899 178.062 176.300 -0.228 0.000 1.123 358 R CA 1.219 57.137 56.100 -0.303 0.000 0.975 358 R CB -0.694 29.439 30.300 -0.278 0.000 0.866 358 R HN 0.489 nan 8.270 nan 0.000 0.446 359 S N 0.469 116.083 115.700 -0.144 0.000 2.442 359 S HA -0.078 4.392 4.470 0.000 0.000 0.236 359 S C 1.672 176.211 174.600 -0.101 0.000 1.007 359 S CA 0.706 58.843 58.200 -0.105 0.000 0.965 359 S CB -0.053 63.103 63.200 -0.073 0.000 0.773 359 S HN 0.310 nan 8.310 nan 0.000 0.504 360 R N 0.204 120.636 120.500 -0.113 0.000 2.362 360 R HA 0.314 4.654 4.340 0.000 0.000 0.227 360 R C 1.445 177.675 176.300 -0.115 0.000 0.905 360 R CA 0.379 56.419 56.100 -0.100 0.000 1.067 360 R CB 0.110 30.364 30.300 -0.077 0.000 1.078 360 R HN 0.542 nan 8.270 nan 0.000 0.516 361 G N 1.756 110.453 108.800 -0.172 0.000 2.143 361 G HA2 -0.265 3.695 3.960 0.000 0.000 0.249 361 G HA3 -0.265 3.695 3.960 0.000 0.000 0.249 361 G C 0.129 174.957 174.900 -0.119 0.000 0.981 361 G CA -0.189 44.802 45.100 -0.182 0.000 0.665 361 G HN 0.256 nan 8.290 nan 0.000 0.528 362 I N 0.971 121.456 120.570 -0.142 0.000 2.287 362 I HA 0.322 4.492 4.170 0.000 0.000 0.290 362 I C 1.261 177.303 176.117 -0.124 0.000 1.069 362 I CA -0.877 60.402 61.300 -0.035 0.000 1.237 362 I CB 0.442 38.434 38.000 -0.013 0.000 1.418 362 I HN 0.071 nan 8.210 nan 0.000 0.481 363 Y N 5.189 125.365 120.300 -0.206 0.000 2.475 363 Y HA 0.139 4.689 4.550 0.000 0.000 0.289 363 Y C 0.280 175.818 175.900 -0.604 0.000 1.121 363 Y CA 0.622 58.459 58.100 -0.438 0.000 1.257 363 Y CB 0.034 38.088 38.460 -0.676 0.000 1.026 363 Y HN 0.308 nan 8.280 nan 0.000 0.555 364 F N -1.744 118.300 119.950 0.158 0.000 2.576 364 F HA 0.380 4.907 4.527 0.000 0.000 0.313 364 F C 0.218 175.995 175.800 -0.039 0.000 1.078 364 F CA -1.812 56.225 58.000 0.062 0.000 0.921 364 F CB 0.974 40.002 39.000 0.047 0.000 1.232 364 F HN -0.499 nan 8.300 nan 0.000 0.459 365 T N 1.772 116.396 114.554 0.118 0.000 2.888 365 T HA 0.216 4.566 4.350 0.000 0.000 0.301 365 T C -0.402 174.179 174.700 -0.199 0.000 1.001 365 T CA 0.025 62.068 62.100 -0.095 0.000 1.147 365 T CB 0.494 69.283 68.868 -0.131 0.000 0.931 365 T HN 0.412 nan 8.240 nan 0.000 0.541 366 Q N 2.804 122.402 119.800 -0.338 0.000 2.333 366 Q HA 0.332 4.672 4.340 0.000 0.000 0.268 366 Q C -1.372 174.268 176.000 -0.600 0.000 1.007 366 Q CA -0.653 54.878 55.803 -0.453 0.000 0.810 366 Q CB 1.175 29.674 28.738 -0.399 0.000 1.264 366 Q HN 0.496 nan 8.270 nan 0.000 0.452 367 D N 3.819 123.900 120.400 -0.531 0.000 2.349 367 D HA 0.270 4.910 4.640 0.000 0.000 0.232 367 D C -1.096 175.044 176.300 -0.266 0.000 1.071 367 D CA -0.233 53.608 54.000 -0.264 0.000 0.832 367 D CB 0.469 41.241 40.800 -0.046 0.000 1.086 367 D HN 0.468 nan 8.370 nan 0.000 0.504 371 M N 4.176 123.855 119.600 0.131 0.000 2.251 371 M HA 0.267 4.747 4.480 0.000 0.000 0.343 371 M C -2.679 173.603 176.300 -0.030 0.000 1.245 371 M CA -1.024 54.313 55.300 0.062 0.000 1.061 371 M CB -0.311 32.359 32.600 0.117 0.000 1.723 371 M HN -0.144 nan 8.290 nan 0.000 0.449 372 P HA 0.165 nan 4.420 nan 0.000 0.267 372 P C -0.377 176.831 177.300 -0.154 0.000 1.200 372 P CA -0.009 63.048 63.100 -0.071 0.000 0.772 372 P CB 0.202 31.870 31.700 -0.053 0.000 0.855 373 G N 1.205 109.933 108.800 -0.120 0.000 2.467 373 G HA2 0.412 4.372 3.960 0.000 0.000 0.257 373 G HA3 0.412 4.372 3.960 0.000 0.000 0.257 373 G C -0.703 174.124 174.900 -0.122 0.000 1.227 373 G CA -0.366 44.641 45.100 -0.155 0.000 0.835 373 G HN 0.358 nan 8.290 nan 0.000 0.556 374 V N 3.320 123.143 119.914 -0.152 0.000 2.427 374 V HA 0.302 4.423 4.120 0.000 0.000 0.286 374 V C 0.540 176.602 176.094 -0.053 0.000 1.034 374 V CA -0.671 61.563 62.300 -0.108 0.000 0.893 374 V CB 1.597 33.319 31.823 -0.168 0.000 0.982 374 V HN 0.845 nan 8.190 nan 0.000 0.452 375 M N 8.744 128.336 119.600 -0.014 0.000 2.227 375 M HA 0.288 4.768 4.480 0.000 0.000 0.349 375 M C -2.312 173.932 176.300 -0.093 0.000 1.443 375 M CA -1.307 53.963 55.300 -0.050 0.000 1.110 375 M CB 1.079 33.617 32.600 -0.104 0.000 1.773 375 M HN 0.380 nan 8.290 nan 0.000 0.463 376 P HA 0.156 nan 4.420 nan 0.000 0.275 376 P C -1.286 175.877 177.300 -0.227 0.000 1.227 376 P CA -0.302 62.772 63.100 -0.044 0.000 0.781 376 P CB 0.921 32.715 31.700 0.156 0.000 0.906 377 V N 2.544 122.293 119.914 -0.275 0.000 2.444 377 V HA 0.530 4.650 4.120 0.000 0.000 0.294 377 V C 0.318 176.125 176.094 -0.478 0.000 1.022 377 V CA -0.812 61.226 62.300 -0.437 0.000 0.850 377 V CB 1.343 32.861 31.823 -0.509 0.000 0.992 377 V HN 0.695 nan 8.190 nan 0.000 0.426 378 A N 3.857 126.332 122.820 -0.575 0.000 2.260 378 A HA 0.843 5.163 4.320 0.000 0.000 0.308 378 A C -0.007 177.325 177.584 -0.421 0.000 1.254 378 A CA -0.250 51.500 52.037 -0.478 0.000 0.874 378 A CB 1.076 19.666 19.000 -0.683 0.000 1.153 378 A HN 0.862 nan 8.150 nan 0.000 0.527 379 S N 1.476 116.999 115.700 -0.295 0.000 2.535 379 S HA 0.736 5.206 4.470 0.000 0.000 0.272 379 S C -0.551 173.950 174.600 -0.164 0.000 1.149 379 S CA 0.403 58.454 58.200 -0.249 0.000 0.888 379 S CB 1.326 64.442 63.200 -0.141 0.000 1.110 379 S HN 2.594 nan 8.310 nan 0.000 0.463 380 G N 1.657 110.347 108.800 -0.183 0.000 2.949 380 G HA2 0.450 4.410 3.960 0.000 0.000 0.658 380 G HA3 0.450 4.410 3.960 0.000 0.000 0.658 380 G C 0.858 175.609 174.900 -0.249 0.000 1.194 380 G CA 0.343 45.345 45.100 -0.164 0.000 1.204 380 G HN 2.141 nan 8.290 nan 0.000 0.524 381 G N 0.350 109.030 108.800 -0.201 0.000 2.198 381 G HA2 -0.056 3.904 3.960 0.000 0.000 0.260 381 G HA3 -0.056 3.904 3.960 0.000 0.000 0.260 381 G C 0.670 175.570 174.900 0.001 0.000 1.025 381 G CA 1.030 46.016 45.100 -0.191 0.000 0.769 381 G HN 2.284 nan 8.290 nan 0.000 0.507 382 I N -1.916 118.627 120.570 -0.044 0.000 2.566 382 I HA 0.930 5.100 4.170 0.000 0.000 0.303 382 I C 0.303 176.639 176.117 0.365 0.000 0.983 382 I CA -1.159 60.212 61.300 0.119 0.000 1.235 382 I CB 1.388 39.297 38.000 -0.152 0.000 1.386 382 I HN 0.358 nan 8.210 nan 0.000 0.494 383 H N 1.463 120.889 119.070 0.594 0.000 2.942 383 H HA 0.426 4.982 4.556 0.000 0.000 0.316 383 H C 0.615 176.068 175.328 0.207 0.000 1.323 383 H CA -0.430 55.750 56.048 0.220 0.000 1.144 383 H CB 0.597 30.212 29.762 -0.244 0.000 1.866 383 H HN 0.359 nan 8.280 nan 0.000 0.545 384 V N -2.787 117.269 119.914 0.236 0.000 2.380 384 V HA -0.254 3.866 4.120 0.000 0.000 0.251 384 V C 1.329 177.432 176.094 0.015 0.000 1.063 384 V CA 1.873 64.173 62.300 0.001 0.000 1.055 384 V CB -1.241 30.503 31.823 -0.132 0.000 0.657 384 V HN 0.783 nan 8.190 nan 0.000 0.455 385 W N -0.189 121.233 121.300 0.204 0.000 2.465 385 W HA 0.024 4.684 4.660 0.000 0.000 0.268 385 W C 2.585 179.085 176.519 -0.032 0.000 1.242 385 W CA 1.151 58.533 57.345 0.062 0.000 1.248 385 W CB -0.435 29.090 29.460 0.108 0.000 1.118 385 W HN 0.369 nan 8.180 nan 0.000 0.587 386 H N -0.852 118.347 119.070 0.216 0.000 2.548 386 H HA 0.013 4.569 4.556 0.000 0.000 0.268 386 H C 1.861 177.288 175.328 0.166 0.000 0.975 386 H CA 0.963 57.094 56.048 0.138 0.000 1.195 386 H CB -0.427 29.362 29.762 0.045 0.000 1.397 386 H HN 0.187 nan 8.280 nan 0.000 0.572 387 M N 1.664 121.418 119.600 0.257 0.000 2.080 387 M HA -0.068 4.413 4.480 0.000 0.000 0.260 387 M C -0.955 175.447 176.300 0.170 0.000 1.068 387 M CA 1.588 57.011 55.300 0.205 0.000 1.109 387 M CB -0.858 31.802 32.600 0.100 0.000 1.342 387 M HN 0.050 nan 8.290 nan 0.000 0.405 388 P HA -0.054 nan 4.420 nan 0.000 0.216 388 P C 1.127 178.508 177.300 0.134 0.000 1.153 388 P CA 2.150 65.325 63.100 0.124 0.000 0.848 388 P CB -0.409 31.360 31.700 0.116 0.000 0.787 389 A N -0.553 122.362 122.820 0.159 0.000 1.902 389 A HA -0.152 4.168 4.320 0.000 0.000 0.217 389 A C 2.250 179.924 177.584 0.151 0.000 1.181 389 A CA 1.421 53.541 52.037 0.138 0.000 0.623 389 A CB -1.653 17.436 19.000 0.150 0.000 0.818 389 A HN 0.115 nan 8.150 nan 0.000 0.443 390 L N -0.677 120.672 121.223 0.210 0.000 2.056 390 L HA -0.142 4.199 4.340 0.000 0.000 0.207 390 L C 2.510 179.572 176.870 0.320 0.000 1.078 390 L CA 1.016 56.040 54.840 0.308 0.000 0.749 390 L CB -0.561 41.658 42.059 0.267 0.000 0.901 390 L HN 0.233 nan 8.230 nan 0.000 0.433 391 V N -0.342 119.698 119.914 0.210 0.000 2.407 391 V HA -0.258 3.862 4.120 0.000 0.000 0.248 391 V C 2.592 178.766 176.094 0.133 0.000 1.055 391 V CA 1.758 64.158 62.300 0.167 0.000 1.049 391 V CB -0.519 31.375 31.823 0.117 0.000 0.662 391 V HN 0.483 nan 8.190 nan 0.000 0.455 392 E N 0.255 120.516 120.200 0.102 0.000 2.077 392 E HA -0.192 4.158 4.350 0.000 0.000 0.193 392 E C 2.152 178.759 176.600 0.011 0.000 0.989 392 E CA 1.553 57.985 56.400 0.055 0.000 0.800 392 E CB -0.093 29.634 29.700 0.046 0.000 0.746 392 E HN 0.617 nan 8.360 nan 0.000 0.452 393 I N -0.473 120.084 120.570 -0.022 0.000 2.193 393 I HA -0.232 3.938 4.170 0.000 0.000 0.240 393 I C 2.000 177.944 176.117 -0.289 0.000 1.084 393 I CA 1.062 62.226 61.300 -0.227 0.000 1.365 393 I CB -0.214 37.529 38.000 -0.428 0.000 1.064 393 I HN 0.020 nan 8.210 nan 0.000 0.410 394 F N 0.425 120.386 119.950 0.019 0.000 2.619 394 F HA 0.297 4.824 4.527 0.000 0.000 0.293 394 F C 1.707 177.521 175.800 0.022 0.000 1.119 394 F CA 0.587 58.597 58.000 0.017 0.000 1.445 394 F CB -0.681 38.324 39.000 0.009 0.000 1.119 394 F HN 0.157 nan 8.300 nan 0.000 0.573 395 G N 0.818 109.730 108.800 0.187 0.000 2.601 395 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 395 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 395 G C 0.403 175.385 174.900 0.136 0.000 1.289 395 G CA 0.332 45.510 45.100 0.130 0.000 0.920 395 G HN 0.195 nan 8.290 nan 0.000 0.571 396 D N 0.608 121.067 120.400 0.099 0.000 2.183 396 D HA 0.067 4.707 4.640 0.000 0.000 0.203 396 D C 0.912 177.256 176.300 0.074 0.000 0.969 396 D CA 1.190 55.239 54.000 0.082 0.000 0.842 396 D CB -0.122 40.724 40.800 0.076 0.000 0.957 396 D HN 0.363 nan 8.370 nan 0.000 0.484 397 D N 0.796 121.247 120.400 0.085 0.000 2.619 397 D HA 0.476 5.117 4.640 0.000 0.000 0.224 397 D C -0.342 175.987 176.300 0.048 0.000 1.133 397 D CA 0.106 54.145 54.000 0.064 0.000 1.017 397 D CB 0.187 41.028 40.800 0.070 0.000 1.077 397 D HN 0.022 nan 8.370 nan 0.000 0.503 398 A N 0.243 123.056 122.820 -0.012 0.000 2.608 398 A HA 0.572 4.892 4.320 0.000 0.000 0.292 398 A C -1.062 176.418 177.584 -0.172 0.000 1.066 398 A CA -0.709 51.249 52.037 -0.131 0.000 0.676 398 A CB 1.108 19.973 19.000 -0.226 0.000 1.277 398 A HN 0.365 nan 8.150 nan 0.000 0.413 399 C N 1.042 120.179 119.300 -0.271 0.000 2.351 399 C HA 0.713 5.173 4.460 0.000 0.000 0.326 399 C C -0.204 174.619 174.990 -0.278 0.000 1.272 399 C CA -0.490 58.412 59.018 -0.195 0.000 1.650 399 C CB -0.162 27.456 27.740 -0.203 0.000 2.257 399 C HN 0.635 nan 8.230 nan 0.000 0.505 400 L N 3.455 124.575 121.223 -0.172 0.000 2.305 400 L HA 0.496 4.836 4.340 0.000 0.000 0.284 400 L C -0.181 176.530 176.870 -0.265 0.000 1.013 400 L CA -0.168 54.510 54.840 -0.271 0.000 0.819 400 L CB 0.803 42.823 42.059 -0.064 0.000 1.227 400 L HN 0.656 nan 8.230 nan 0.000 0.417 401 Q N 3.523 123.021 119.800 -0.504 0.000 2.322 401 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 401 Q C -1.497 174.141 176.000 -0.604 0.000 0.985 401 Q CA -0.428 55.166 55.803 -0.349 0.000 0.849 401 Q CB 2.375 30.985 28.738 -0.214 0.000 1.274 401 Q HN 0.424 nan 8.270 nan 0.000 0.449 402 F N 0.933 120.859 119.950 -0.041 0.000 2.532 402 F HA 0.346 4.874 4.527 0.000 0.000 0.365 402 F C 0.865 176.648 175.800 -0.030 0.000 1.112 402 F CA -0.685 57.291 58.000 -0.039 0.000 1.082 402 F CB 1.303 40.285 39.000 -0.031 0.000 1.319 402 F HN 0.728 nan 8.300 nan 0.000 0.457 403 G N 1.559 110.406 108.800 0.078 0.000 2.624 403 G HA2 0.066 4.027 3.960 0.000 0.000 0.216 403 G HA3 0.066 4.027 3.960 0.000 0.000 0.216 403 G C 1.773 176.722 174.900 0.082 0.000 1.274 403 G CA 0.602 45.739 45.100 0.062 0.000 0.856 403 G HN 0.741 nan 8.290 nan 0.000 0.555 404 G N 0.748 109.587 108.800 0.065 0.000 2.469 404 G HA2 0.002 3.962 3.960 0.000 0.000 0.220 404 G HA3 0.002 3.962 3.960 0.000 0.000 0.220 404 G C 1.695 176.633 174.900 0.063 0.000 1.136 404 G CA 1.426 46.576 45.100 0.084 0.000 0.759 404 G HN 0.729 nan 8.290 nan 0.000 0.562 405 G N -0.918 107.863 108.800 -0.031 0.000 2.708 405 G HA2 0.145 4.105 3.960 0.000 0.000 0.210 405 G HA3 0.145 4.105 3.960 0.000 0.000 0.210 405 G C 1.431 176.413 174.900 0.138 0.000 1.141 405 G CA 1.597 46.592 45.100 -0.176 0.000 0.788 405 G HN 0.433 nan 8.290 nan 0.000 0.531 406 T N 0.103 114.777 114.554 0.199 0.000 3.182 406 T HA 0.096 4.446 4.350 0.000 0.000 0.244 406 T C 1.980 176.806 174.700 0.209 0.000 0.981 406 T CA -0.134 62.078 62.100 0.188 0.000 1.182 406 T CB -0.046 68.888 68.868 0.109 0.000 1.043 406 T HN 0.055 nan 8.240 nan 0.000 0.424 407 L N 1.599 122.919 121.223 0.163 0.000 2.551 407 L HA 0.247 4.587 4.340 0.000 0.000 0.228 407 L C 2.212 179.200 176.870 0.197 0.000 1.153 407 L CA 0.873 55.796 54.840 0.139 0.000 0.851 407 L CB -0.254 41.852 42.059 0.079 0.000 0.959 407 L HN 0.366 nan 8.230 nan 0.000 0.451 408 G N -3.000 105.990 108.800 0.316 0.000 3.088 408 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 408 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 408 G C 0.487 175.596 174.900 0.348 0.000 1.159 408 G CA -0.306 45.029 45.100 0.393 0.000 0.760 408 G HN 0.267 nan 8.290 nan 0.000 0.550 409 H N 2.022 121.231 119.070 0.231 0.000 2.848 409 H HA 0.081 4.637 4.556 0.000 0.000 0.341 409 H C -1.098 174.185 175.328 -0.075 0.000 1.060 409 H CA -1.083 54.951 56.048 -0.023 0.000 1.444 409 H CB 2.032 31.794 29.762 0.001 0.000 1.446 409 H HN 0.020 nan 8.280 nan 0.000 0.583 410 P HA -0.131 nan 4.420 nan 0.000 0.225 410 P C 0.648 178.163 177.300 0.358 0.000 1.148 410 P CA 1.050 64.125 63.100 -0.042 0.000 0.779 410 P CB 0.091 31.673 31.700 -0.197 0.000 0.780 411 W N 0.276 121.757 121.300 0.301 0.000 3.220 411 W HA 0.502 5.162 4.660 0.000 0.000 0.328 411 W C 1.117 177.680 176.519 0.074 0.000 1.205 411 W CA 0.416 57.858 57.345 0.162 0.000 1.773 411 W CB -0.641 28.903 29.460 0.140 0.000 1.086 411 W HN 0.052 nan 8.180 nan 0.000 0.622 412 G N 0.935 109.911 108.800 0.294 0.000 2.566 412 G HA2 -0.282 3.678 3.960 0.000 0.000 0.599 412 G HA3 -0.282 3.678 3.960 0.000 0.000 0.599 412 G C 0.620 175.551 174.900 0.052 0.000 1.292 412 G CA -0.174 45.007 45.100 0.136 0.000 0.922 412 G HN -0.039 nan 8.290 nan 0.000 0.514 413 N N -0.044 118.661 118.700 0.008 0.000 2.142 413 N HA 0.045 4.785 4.740 0.000 0.000 0.186 413 N C 2.682 178.137 175.510 -0.093 0.000 1.023 413 N CA 2.450 55.480 53.050 -0.032 0.000 0.852 413 N CB -0.619 37.839 38.487 -0.047 0.000 0.998 413 N HN 1.045 nan 8.380 nan 0.000 0.424 414 A N 1.366 124.120 122.820 -0.111 0.000 1.873 414 A HA -0.001 4.319 4.320 0.000 0.000 0.215 414 A C -0.215 177.281 177.584 -0.146 0.000 1.186 414 A CA 1.162 53.117 52.037 -0.137 0.000 0.616 414 A CB -1.457 17.455 19.000 -0.147 0.000 0.823 414 A HN 0.204 nan 8.150 nan 0.000 0.442 415 P HA -0.084 nan 4.420 nan 0.000 0.216 415 P C 1.699 178.633 177.300 -0.611 0.000 1.150 415 P CA 1.663 64.591 63.100 -0.287 0.000 0.837 415 P CB -0.292 31.326 31.700 -0.137 0.000 0.786 416 G N 0.160 108.612 108.800 -0.579 0.000 2.418 416 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 416 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 416 G C 1.650 176.451 174.900 -0.166 0.000 1.158 416 G CA 0.937 45.833 45.100 -0.339 0.000 0.771 416 G HN 0.309 nan 8.290 nan 0.000 0.545 417 A N 1.225 123.960 122.820 -0.142 0.000 1.877 417 A HA 0.264 4.584 4.320 0.000 0.000 0.216 417 A C 2.835 180.346 177.584 -0.121 0.000 1.186 417 A CA 2.303 54.275 52.037 -0.108 0.000 0.620 417 A CB -0.861 18.084 19.000 -0.093 0.000 0.822 417 A HN 0.807 nan 8.150 nan 0.000 0.443 418 A N -0.084 122.656 122.820 -0.134 0.000 1.908 418 A HA 0.124 4.444 4.320 0.000 0.000 0.218 418 A C 2.516 180.036 177.584 -0.107 0.000 1.181 418 A CA 2.213 54.188 52.037 -0.103 0.000 0.627 418 A CB -1.074 17.869 19.000 -0.095 0.000 0.818 418 A HN 1.096 nan 8.150 nan 0.000 0.445 419 A N 0.345 123.075 122.820 -0.150 0.000 1.883 419 A HA -0.270 4.050 4.320 0.000 0.000 0.217 419 A C 1.913 179.411 177.584 -0.144 0.000 1.186 419 A CA 1.993 53.957 52.037 -0.123 0.000 0.624 419 A CB -0.940 18.015 19.000 -0.074 0.000 0.822 419 A HN 0.719 nan 8.150 nan 0.000 0.444 420 N N -1.327 117.251 118.700 -0.202 0.000 2.142 420 N HA -0.160 4.580 4.740 0.000 0.000 0.186 420 N C 1.977 177.365 175.510 -0.203 0.000 1.023 420 N CA 1.318 54.165 53.050 -0.339 0.000 0.852 420 N CB -0.132 38.048 38.487 -0.511 0.000 0.998 420 N HN 0.432 nan 8.380 nan 0.000 0.424 421 R N 1.113 121.541 120.500 -0.121 0.000 2.075 421 R HA -0.003 4.337 4.340 0.000 0.000 0.232 421 R C 1.740 178.023 176.300 -0.029 0.000 1.126 421 R CA 1.033 57.097 56.100 -0.061 0.000 0.963 421 R CB -0.714 29.559 30.300 -0.045 0.000 0.858 421 R HN 0.016 nan 8.270 nan 0.000 0.435 422 V N 0.891 120.798 119.914 -0.013 0.000 2.295 422 V HA -0.207 3.913 4.120 0.000 0.000 0.246 422 V C 2.366 178.466 176.094 0.010 0.000 1.049 422 V CA 1.937 64.266 62.300 0.049 0.000 1.024 422 V CB -1.002 30.892 31.823 0.119 0.000 0.648 422 V HN 0.541 nan 8.190 nan 0.000 0.447 423 A N -0.074 122.720 122.820 -0.043 0.000 1.883 423 A HA -0.241 4.079 4.320 0.000 0.000 0.217 423 A C 2.186 179.751 177.584 -0.032 0.000 1.186 423 A CA 2.338 54.338 52.037 -0.062 0.000 0.624 423 A CB -0.639 18.286 19.000 -0.125 0.000 0.822 423 A HN 0.473 nan 8.150 nan 0.000 0.444 424 L N -0.013 121.191 121.223 -0.031 0.000 2.027 424 L HA -0.134 4.206 4.340 0.000 0.000 0.206 424 L C 2.186 179.062 176.870 0.009 0.000 1.074 424 L CA 2.478 57.322 54.840 0.008 0.000 0.745 424 L CB -0.682 41.387 42.059 0.016 0.000 0.898 424 L HN 0.520 nan 8.230 nan 0.000 0.433 425 E N -0.322 119.877 120.200 -0.001 0.000 2.106 425 E HA -0.185 4.165 4.350 0.000 0.000 0.192 425 E C 2.162 178.750 176.600 -0.019 0.000 0.984 425 E CA 1.024 57.421 56.400 -0.005 0.000 0.806 425 E CB -0.297 29.399 29.700 -0.006 0.000 0.750 425 E HN 0.665 nan 8.360 nan 0.000 0.458 426 A N 0.933 123.739 122.820 -0.024 0.000 1.902 426 A HA -0.203 4.117 4.320 0.000 0.000 0.217 426 A C 2.443 180.014 177.584 -0.021 0.000 1.181 426 A CA 1.278 53.291 52.037 -0.041 0.000 0.623 426 A CB -0.856 18.123 19.000 -0.035 0.000 0.818 426 A HN 0.351 nan 8.150 nan 0.000 0.443 427 C N -1.185 118.114 119.300 -0.000 0.000 2.446 427 C HA -0.053 4.407 4.460 0.000 0.000 0.277 427 C C 3.042 178.044 174.990 0.021 0.000 1.275 427 C CA 1.455 60.484 59.018 0.019 0.000 1.727 427 C CB -1.467 26.297 27.740 0.040 0.000 2.010 427 C HN 0.652 nan 8.230 nan 0.000 0.486 428 T N 0.245 114.811 114.554 0.019 0.000 2.708 428 T HA -0.260 4.090 4.350 0.000 0.000 0.266 428 T C 1.864 176.569 174.700 0.008 0.000 1.037 428 T CA 1.729 63.842 62.100 0.021 0.000 1.146 428 T CB -0.414 68.468 68.868 0.023 0.000 0.865 428 T HN 0.666 nan 8.240 nan 0.000 0.435 429 Q N 0.667 120.461 119.800 -0.009 0.000 2.096 429 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 429 Q C 2.483 178.472 176.000 -0.018 0.000 0.982 429 Q CA 1.611 57.401 55.803 -0.022 0.000 0.850 429 Q CB -0.313 28.396 28.738 -0.048 0.000 0.901 429 Q HN 0.542 nan 8.270 nan 0.000 0.422 430 A N 1.345 124.156 122.820 -0.015 0.000 1.902 430 A HA -0.219 4.102 4.320 0.000 0.000 0.217 430 A C 2.147 179.733 177.584 0.003 0.000 1.181 430 A CA 1.518 53.550 52.037 -0.008 0.000 0.623 430 A CB -0.736 18.262 19.000 -0.003 0.000 0.818 430 A HN 0.446 nan 8.150 nan 0.000 0.443 431 R N 0.185 120.692 120.500 0.012 0.000 2.083 431 R HA -0.168 4.172 4.340 0.000 0.000 0.237 431 R C 1.852 178.160 176.300 0.013 0.000 1.137 431 R CA 1.961 58.072 56.100 0.018 0.000 0.951 431 R CB -0.593 29.724 30.300 0.027 0.000 0.851 431 R HN 0.735 nan 8.270 nan 0.000 0.434 432 N N 0.088 118.794 118.700 0.009 0.000 2.205 432 N HA -0.162 4.578 4.740 0.000 0.000 0.186 432 N C 1.162 176.673 175.510 0.001 0.000 1.015 432 N CA 1.154 54.208 53.050 0.007 0.000 0.862 432 N CB -0.021 38.469 38.487 0.004 0.000 0.986 432 N HN 0.437 nan 8.380 nan 0.000 0.429 433 E N -0.390 119.808 120.200 -0.003 0.000 2.482 433 E HA 0.020 4.370 4.350 0.000 0.000 0.196 433 E C 0.964 177.563 176.600 -0.002 0.000 1.047 433 E CA 0.193 56.589 56.400 -0.006 0.000 0.869 433 E CB 0.279 29.971 29.700 -0.013 0.000 0.836 433 E HN 0.477 nan 8.360 nan 0.000 0.520 434 G N 1.694 110.496 108.800 0.003 0.000 2.179 434 G HA2 -0.255 3.706 3.960 0.000 0.000 0.220 434 G HA3 -0.255 3.706 3.960 0.000 0.000 0.220 434 G C 0.070 174.975 174.900 0.008 0.000 0.990 434 G CA -0.422 44.682 45.100 0.006 0.000 0.646 434 G HN 0.108 nan 8.290 nan 0.000 0.517 435 R N 0.620 121.125 120.500 0.008 0.000 2.543 435 R HA 0.380 4.721 4.340 0.000 0.000 0.277 435 R C -0.685 175.625 176.300 0.017 0.000 1.074 435 R CA -0.337 55.770 56.100 0.012 0.000 1.076 435 R CB 0.631 30.938 30.300 0.011 0.000 0.993 435 R HN 0.138 nan 8.270 nan 0.000 0.459 436 D N 3.433 123.844 120.400 0.019 0.000 2.411 436 D HA 0.054 4.694 4.640 0.000 0.000 0.225 436 D C 0.981 177.298 176.300 0.029 0.000 1.156 436 D CA -0.114 53.899 54.000 0.022 0.000 0.874 436 D CB 0.771 41.583 40.800 0.019 0.000 1.034 436 D HN 0.448 nan 8.370 nan 0.000 0.502 437 L N 2.925 124.168 121.223 0.034 0.000 2.191 437 L HA -0.137 4.203 4.340 0.000 0.000 0.212 437 L C 2.288 179.188 176.870 0.050 0.000 1.103 437 L CA 1.005 55.872 54.840 0.046 0.000 0.769 437 L CB -0.247 41.843 42.059 0.052 0.000 0.908 437 L HN 0.431 nan 8.230 nan 0.000 0.438 438 A N 0.113 122.957 122.820 0.040 0.000 1.969 438 A HA -0.151 4.169 4.320 0.000 0.000 0.218 438 A C 2.370 179.977 177.584 0.039 0.000 1.169 438 A CA 1.319 53.379 52.037 0.038 0.000 0.635 438 A CB -0.241 18.774 19.000 0.025 0.000 0.810 438 A HN 0.379 nan 8.150 nan 0.000 0.445 439 R N -1.141 119.380 120.500 0.035 0.000 2.195 439 R HA 0.115 4.455 4.340 0.000 0.000 0.197 439 R C 0.966 177.290 176.300 0.040 0.000 0.990 439 R CA 0.944 57.064 56.100 0.033 0.000 1.048 439 R CB 0.139 30.454 30.300 0.025 0.000 0.997 439 R HN 0.557 nan 8.270 nan 0.000 0.502 440 E N -0.077 120.148 120.200 0.042 0.000 2.526 440 E HA 0.123 4.473 4.350 0.000 0.000 0.208 440 E C 1.449 178.083 176.600 0.058 0.000 0.997 440 E CA 0.053 56.480 56.400 0.045 0.000 0.961 440 E CB 0.990 30.710 29.700 0.034 0.000 1.030 440 E HN 0.316 nan 8.360 nan 0.000 0.483 441 G N 1.750 110.590 108.800 0.068 0.000 2.476 441 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 441 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 441 G C 1.514 176.481 174.900 0.112 0.000 1.164 441 G CA 0.981 46.132 45.100 0.086 0.000 0.768 441 G HN 0.381 nan 8.290 nan 0.000 0.560 442 G N 0.788 109.666 108.800 0.130 0.000 2.476 442 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 442 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 442 G C 1.493 176.487 174.900 0.157 0.000 1.164 442 G CA 1.399 46.607 45.100 0.180 0.000 0.768 442 G HN 0.356 nan 8.290 nan 0.000 0.560 443 D N 0.089 120.551 120.400 0.103 0.000 2.117 443 D HA -0.077 4.563 4.640 0.000 0.000 0.197 443 D C 2.786 179.124 176.300 0.062 0.000 0.987 443 D CA 0.705 54.752 54.000 0.079 0.000 0.829 443 D CB -0.445 40.389 40.800 0.055 0.000 0.961 443 D HN 0.214 nan 8.370 nan 0.000 0.460 444 V N 1.413 121.359 119.914 0.054 0.000 2.261 444 V HA -0.202 3.918 4.120 0.000 0.000 0.246 444 V C 2.482 178.585 176.094 0.016 0.000 1.047 444 V CA 0.978 63.295 62.300 0.030 0.000 1.015 444 V CB -0.159 31.682 31.823 0.030 0.000 0.642 444 V HN 0.192 nan 8.190 nan 0.000 0.446 445 I N -0.135 120.447 120.570 0.020 0.000 2.252 445 I HA -0.165 4.005 4.170 0.000 0.000 0.245 445 I C 2.667 178.724 176.117 -0.099 0.000 1.102 445 I CA 1.560 62.822 61.300 -0.063 0.000 1.385 445 I CB -0.923 37.020 38.000 -0.095 0.000 1.064 445 I HN 0.326 nan 8.210 nan 0.000 0.414 446 R N -0.029 120.481 120.500 0.017 0.000 2.091 446 R HA -0.137 4.203 4.340 0.000 0.000 0.238 446 R C 2.431 178.755 176.300 0.040 0.000 1.136 446 R CA 1.751 57.886 56.100 0.059 0.000 0.959 446 R CB -0.328 30.066 30.300 0.156 0.000 0.856 446 R HN 0.258 nan 8.270 nan 0.000 0.437 447 S N 0.626 116.351 115.700 0.042 0.000 2.368 447 S HA -0.151 4.319 4.470 0.000 0.000 0.225 447 S C 2.073 176.717 174.600 0.074 0.000 1.030 447 S CA 1.272 59.501 58.200 0.049 0.000 0.999 447 S CB -0.187 63.029 63.200 0.026 0.000 0.844 447 S HN 0.494 nan 8.310 nan 0.000 0.459 448 A N 0.662 123.509 122.820 0.046 0.000 1.898 448 A HA -0.138 4.182 4.320 0.000 0.000 0.216 448 A C 2.378 180.021 177.584 0.099 0.000 1.181 448 A CA 1.536 53.630 52.037 0.096 0.000 0.620 448 A CB -1.266 17.751 19.000 0.028 0.000 0.819 448 A HN 0.638 nan 8.150 nan 0.000 0.442 449 c N -0.331 118.254 118.600 -0.025 0.000 2.419 449 c HA -0.064 4.506 4.570 0.000 0.000 0.281 449 c C 2.475 176.564 174.090 -0.002 0.000 1.336 449 c CA 1.206 57.490 56.329 -0.074 0.000 1.770 449 c CB -1.131 41.273 42.510 -0.177 0.000 1.929 449 c HN 0.579 nan 8.230 nan 0.000 0.509 450 K N -1.177 119.257 120.400 0.057 0.000 2.365 450 K HA -0.094 4.226 4.320 0.000 0.000 0.197 450 K C 1.691 178.366 176.600 0.125 0.000 1.042 450 K CA 0.946 57.280 56.287 0.078 0.000 0.987 450 K CB -0.028 32.524 32.500 0.087 0.000 0.779 450 K HN 0.698 nan 8.250 nan 0.000 0.484 451 W N 1.155 122.441 121.300 -0.023 0.000 2.644 451 W HA 0.143 4.803 4.660 0.000 0.000 0.279 451 W C 0.518 177.031 176.519 -0.011 0.000 1.164 451 W CA 0.244 57.580 57.345 -0.014 0.000 1.457 451 W CB 0.287 29.736 29.460 -0.018 0.000 1.087 451 W HN -0.270 nan 8.180 nan 0.000 0.573 452 S N 1.285 116.839 115.700 -0.243 0.000 2.422 452 S HA 0.294 4.765 4.470 0.000 0.000 0.308 452 S C -1.566 172.886 174.600 -0.246 0.000 1.097 452 S CA -1.472 56.447 58.200 -0.469 0.000 1.099 452 S CB 1.319 64.400 63.200 -0.198 0.000 0.976 452 S HN -0.129 nan 8.310 nan 0.000 0.471 453 P HA -0.062 nan 4.420 nan 0.000 0.216 453 P C 0.880 178.101 177.300 -0.131 0.000 1.150 453 P CA 1.030 64.112 63.100 -0.028 0.000 0.837 453 P CB 0.201 31.985 31.700 0.139 0.000 0.786 454 E N -0.788 119.330 120.200 -0.137 0.000 2.047 454 E HA -0.141 4.209 4.350 0.000 0.000 0.191 454 E C 1.834 178.296 176.600 -0.231 0.000 0.987 454 E CA 0.768 57.001 56.400 -0.280 0.000 0.799 454 E CB -1.203 28.407 29.700 -0.149 0.000 0.752 454 E HN 0.099 nan 8.360 nan 0.000 0.449 455 L N 0.431 121.551 121.223 -0.171 0.000 2.056 455 L HA -0.006 4.334 4.340 0.000 0.000 0.207 455 L C 2.028 178.774 176.870 -0.207 0.000 1.078 455 L CA 1.935 56.683 54.840 -0.154 0.000 0.749 455 L CB -0.908 41.086 42.059 -0.110 0.000 0.901 455 L HN 0.110 nan 8.230 nan 0.000 0.433 456 A N -0.307 122.396 122.820 -0.196 0.000 1.917 456 A HA -0.192 4.128 4.320 0.000 0.000 0.219 456 A C 2.464 179.895 177.584 -0.254 0.000 1.182 456 A CA 2.073 54.003 52.037 -0.177 0.000 0.633 456 A CB -1.211 17.724 19.000 -0.109 0.000 0.819 456 A HN 0.585 nan 8.150 nan 0.000 0.448 457 A N -0.343 122.225 122.820 -0.421 0.000 1.902 457 A HA 0.173 4.493 4.320 0.000 0.000 0.217 457 A C 2.507 179.672 177.584 -0.699 0.000 1.181 457 A CA 2.103 53.758 52.037 -0.637 0.000 0.623 457 A CB -0.977 17.279 19.000 -1.240 0.000 0.818 457 A HN 1.064 nan 8.150 nan 0.000 0.443 458 A N -0.799 121.664 122.820 -0.594 0.000 1.873 458 A HA -0.154 4.166 4.320 0.000 0.000 0.215 458 A C 2.308 179.741 177.584 -0.252 0.000 1.186 458 A CA 1.634 53.387 52.037 -0.474 0.000 0.616 458 A CB -1.336 17.653 19.000 -0.019 0.000 0.823 458 A HN 0.618 nan 8.150 nan 0.000 0.442 459 c N -0.656 117.824 118.600 -0.201 0.000 2.413 459 c HA -0.123 4.447 4.570 0.000 0.000 0.276 459 c C 2.651 176.880 174.090 0.232 0.000 1.248 459 c CA 1.258 57.547 56.329 -0.067 0.000 1.742 459 c CB -1.273 41.059 42.510 -0.298 0.000 2.017 459 c HN 0.763 nan 8.230 nan 0.000 0.481 460 E N 0.675 120.858 120.200 -0.029 0.000 2.072 460 E HA -0.167 4.184 4.350 0.000 0.000 0.191 460 E C 2.070 178.578 176.600 -0.154 0.000 0.985 460 E CA 1.345 57.714 56.400 -0.052 0.000 0.801 460 E CB 0.061 29.689 29.700 -0.121 0.000 0.750 460 E HN 0.474 nan 8.360 nan 0.000 0.452 461 V N 0.166 119.844 119.914 -0.393 0.000 2.427 461 V HA -0.178 3.943 4.120 0.000 0.000 0.248 461 V C 1.390 177.195 176.094 -0.483 0.000 1.051 461 V CA 1.253 63.182 62.300 -0.618 0.000 1.048 461 V CB -0.339 30.762 31.823 -1.203 0.000 0.666 461 V HN 0.469 nan 8.190 nan 0.000 0.456 462 W N -0.396 120.848 121.300 -0.092 0.000 2.991 462 W HA 0.337 4.997 4.660 0.000 0.000 0.391 462 W C 1.880 178.278 176.519 -0.202 0.000 1.054 462 W CA -0.890 56.311 57.345 -0.240 0.000 1.856 462 W CB -0.279 28.835 29.460 -0.575 0.000 1.132 462 W HN 0.252 nan 8.180 nan 0.000 0.601 463 K N 1.222 121.667 120.400 0.075 0.000 2.113 463 K HA -0.195 4.125 4.320 0.000 0.000 0.208 463 K C 1.137 177.493 176.600 -0.406 0.000 1.047 463 K CA 1.519 57.613 56.287 -0.322 0.000 0.928 463 K CB 0.304 32.703 32.500 -0.168 0.000 0.716 463 K HN -0.114 nan 8.250 nan 0.000 0.446 464 E N 0.413 120.493 120.200 -0.200 0.000 2.479 464 E HA 0.034 4.384 4.350 0.000 0.000 0.193 464 E C -0.040 176.479 176.600 -0.135 0.000 1.049 464 E CA 0.120 56.416 56.400 -0.174 0.000 0.870 464 E CB 0.337 29.963 29.700 -0.123 0.000 0.944 464 E HN 0.231 nan 8.360 nan 0.000 0.492 465 I N 1.861 122.375 120.570 -0.092 0.000 2.312 465 I HA 0.225 4.395 4.170 0.000 0.000 0.291 465 I C 0.357 176.462 176.117 -0.021 0.000 1.031 465 I CA -0.169 61.089 61.300 -0.070 0.000 1.293 465 I CB 0.306 38.310 38.000 0.007 0.000 1.403 465 I HN -0.279 nan 8.210 nan 0.000 0.484 466 K N 5.423 125.681 120.400 -0.237 0.000 2.482 466 K HA 0.611 4.931 4.320 0.000 0.000 0.257 466 K C -1.471 174.873 176.600 -0.426 0.000 0.969 466 K CA -0.605 55.592 56.287 -0.151 0.000 0.842 466 K CB 2.630 35.089 32.500 -0.068 0.000 1.359 466 K HN 0.155 nan 8.250 nan 0.000 0.441 467 F N 1.591 121.623 119.950 0.137 0.000 2.552 467 F HA 0.291 4.818 4.527 0.000 0.000 0.369 467 F C -0.479 175.376 175.800 0.091 0.000 1.112 467 F CA -0.506 57.590 58.000 0.159 0.000 1.129 467 F CB 1.436 40.566 39.000 0.216 0.000 1.360 467 F HN 0.289 nan 8.300 nan 0.000 0.473 468 E N 3.665 123.840 120.200 -0.043 0.000 2.267 468 E HA 0.501 4.851 4.350 0.000 0.000 0.248 468 E C -1.271 175.127 176.600 -0.337 0.000 0.899 468 E CA -0.398 55.948 56.400 -0.090 0.000 0.764 468 E CB 1.630 31.265 29.700 -0.108 0.000 1.227 468 E HN 0.305 nan 8.360 nan 0.000 0.421 469 F N 0.364 120.360 119.950 0.078 0.000 2.629 469 F HA 0.217 4.744 4.527 0.000 0.000 0.316 469 F C 0.263 176.091 175.800 0.047 0.000 1.081 469 F CA -1.216 56.821 58.000 0.061 0.000 0.954 469 F CB 1.367 40.409 39.000 0.070 0.000 1.337 469 F HN 0.226 nan 8.300 nan 0.000 0.474 470 D N 0.836 121.384 120.400 0.247 0.000 2.493 470 D HA 0.095 4.735 4.640 0.000 0.000 0.240 470 D C -0.449 175.933 176.300 0.137 0.000 1.142 470 D CA 0.531 54.620 54.000 0.148 0.000 0.872 470 D CB 0.748 41.619 40.800 0.117 0.000 1.173 470 D HN 0.410 nan 8.370 nan 0.000 0.467 471 T N 5.687 120.301 114.554 0.101 0.000 2.794 471 T HA 0.120 4.470 4.350 0.000 0.000 0.296 471 T C 1.426 176.168 174.700 0.070 0.000 0.949 471 T CA -0.763 61.388 62.100 0.085 0.000 1.101 471 T CB 0.771 69.684 68.868 0.075 0.000 0.905 471 T HN 0.286 nan 8.240 nan 0.000 0.516 472 I N 1.692 122.299 120.570 0.061 0.000 2.235 472 I HA 0.010 4.180 4.170 0.000 0.000 0.241 472 I C 1.448 177.606 176.117 0.069 0.000 1.085 472 I CA 0.977 62.310 61.300 0.054 0.000 1.378 472 I CB -0.652 37.369 38.000 0.035 0.000 1.076 472 I HN 0.562 nan 8.210 nan 0.000 0.415 473 D N 2.914 123.362 120.400 0.079 0.000 2.688 473 D HA 0.065 4.705 4.640 0.000 0.000 0.228 473 D C 0.049 176.426 176.300 0.128 0.000 1.116 473 D CA 0.076 54.144 54.000 0.113 0.000 1.023 473 D CB -0.195 40.674 40.800 0.116 0.000 1.100 473 D HN 0.108 nan 8.370 nan 0.000 0.487 474 K N 1.451 121.913 120.400 0.104 0.000 2.185 474 K HA 0.280 4.600 4.320 0.000 0.000 0.271 474 K C 0.693 177.353 176.600 0.099 0.000 1.013 474 K CA -0.744 55.595 56.287 0.087 0.000 0.943 474 K CB 1.609 34.146 32.500 0.062 0.000 0.998 474 K HN 0.251 nan 8.250 nan 0.000 0.468 475 L N 0.000 121.267 121.223 0.074 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.875 54.840 0.059 0.000 0.813 475 L CB 0.000 42.065 42.059 0.010 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502