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 3cos_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMGTKGKVIK CKAAIAWEAG KPLCIEEVEV APPKAHEVRI QIIATSLCHT DATA SEQUENCE DATVIDSKFE GLAFPVIVGH EAAGIVESIG PGVTNVKPGD KVIPLYAPLC DATA SEQUENCE RKCKFCLSPL TNLCGKISNL KSPASDQQLM EDKTSRFTCK GKPVYHFFGT DATA SEQUENCE STFSQYTVVS DINLAKIDDD ANLERVCLLG CGFSTGYGAA INNAKVTPGS DATA SEQUENCE TCAVFGLGGV GLSAVMGCKA AGASRIIGID INSEKFVKAK ALGATDCLNP DATA SEQUENCE RDLHKPIQEV IIELTKGGVD FALDCAGGSE TMKAALDCTT AGWGSCTFIG DATA SEQUENCE VAAGSKGLTV FPEELIIGRT INGTFFGGWK SVDSIPKLVT DYKNKKFNLD DATA SEQUENCE ALVTHTLPFD KISEAFDLMN QGKSIRTILI F 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.001 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 1 M N 2.438 122.037 119.600 -0.001 0.000 2.082 1 M HA -0.044 4.436 4.480 -0.000 0.000 0.258 1 M C 1.920 178.212 176.300 -0.013 0.000 1.069 1 M CA 2.815 58.111 55.300 -0.006 0.000 1.102 1 M CB -0.965 31.632 32.600 -0.004 0.000 1.336 1 M HN 0.901 nan 8.290 nan 0.000 0.404 2 G N -0.618 108.174 108.800 -0.014 0.000 2.505 2 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 2 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 2 G C 1.400 176.279 174.900 -0.035 0.000 1.145 2 G CA 1.790 46.877 45.100 -0.022 0.000 0.761 2 G HN 0.655 nan 8.290 nan 0.000 0.571 3 T N -2.030 112.497 114.554 -0.044 0.000 3.065 3 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 3 T C 1.090 175.754 174.700 -0.061 0.000 1.099 3 T CA 0.188 62.245 62.100 -0.072 0.000 1.063 3 T CB 0.117 68.913 68.868 -0.119 0.000 0.948 3 T HN 0.241 nan 8.240 nan 0.000 0.506 4 K N 1.568 121.945 120.400 -0.039 0.000 2.436 4 K HA 0.292 4.611 4.320 -0.000 0.000 0.282 4 K C 1.320 177.900 176.600 -0.033 0.000 1.044 4 K CA 0.945 57.213 56.287 -0.031 0.000 1.028 4 K CB -0.382 32.106 32.500 -0.020 0.000 0.919 4 K HN 0.456 nan 8.250 nan 0.000 0.474 5 G N 3.220 111.999 108.800 -0.035 0.000 2.184 5 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 5 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 5 G C -0.307 174.571 174.900 -0.037 0.000 0.975 5 G CA 0.263 45.343 45.100 -0.033 0.000 0.642 5 G HN 0.542 nan 8.290 nan 0.000 0.536 6 K N 0.305 120.676 120.400 -0.048 0.000 2.156 6 K HA 0.647 4.967 4.320 -0.000 0.000 0.254 6 K C 0.469 177.029 176.600 -0.067 0.000 0.950 6 K CA -0.912 55.343 56.287 -0.053 0.000 0.849 6 K CB 2.246 34.712 32.500 -0.057 0.000 1.100 6 K HN 0.088 nan 8.250 nan 0.000 0.434 7 V N 3.324 123.204 119.914 -0.057 0.000 2.599 7 V HA 0.055 4.175 4.120 -0.000 0.000 0.300 7 V C 0.736 176.776 176.094 -0.090 0.000 1.034 7 V CA 0.088 62.351 62.300 -0.061 0.000 1.115 7 V CB 0.045 31.846 31.823 -0.036 0.000 0.934 7 V HN 0.519 nan 8.190 nan 0.000 0.485 8 I N 5.758 126.254 120.570 -0.125 0.000 2.359 8 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 8 I C 0.311 176.363 176.117 -0.109 0.000 0.987 8 I CA -0.492 60.692 61.300 -0.193 0.000 1.225 8 I CB 1.217 38.962 38.000 -0.426 0.000 1.366 8 I HN 0.530 nan 8.210 nan 0.000 0.466 9 K N 6.129 126.480 120.400 -0.081 0.000 2.227 9 K HA 0.561 4.881 4.320 -0.000 0.000 0.280 9 K C -0.724 175.872 176.600 -0.006 0.000 1.041 9 K CA -0.428 55.848 56.287 -0.019 0.000 0.905 9 K CB 1.449 33.948 32.500 -0.002 0.000 1.068 9 K HN 0.787 nan 8.250 nan 0.000 0.470 10 C N -1.033 118.292 119.300 0.043 0.000 3.316 10 C HA 0.789 5.249 4.460 -0.000 0.000 0.360 10 C C -0.452 174.590 174.990 0.087 0.000 1.560 10 C CA -1.146 57.919 59.018 0.078 0.000 1.229 10 C CB 0.609 28.433 27.740 0.141 0.000 1.823 10 C HN 0.765 nan 8.230 nan 0.000 0.440 11 K N -0.175 120.285 120.400 0.099 0.000 2.174 11 K HA 0.907 5.227 4.320 -0.000 0.000 0.275 11 K C -0.157 176.521 176.600 0.130 0.000 1.015 11 K CA 0.270 56.644 56.287 0.145 0.000 0.933 11 K CB 0.837 33.471 32.500 0.223 0.000 1.025 11 K HN 2.402 nan 8.250 nan 0.000 0.463 12 A N 0.147 123.071 122.820 0.173 0.000 2.539 12 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 12 A C -0.614 177.143 177.584 0.289 0.000 1.073 12 A CA -0.225 51.927 52.037 0.191 0.000 0.700 12 A CB 1.479 20.472 19.000 -0.010 0.000 1.296 12 A HN 1.822 nan 8.150 nan 0.000 0.405 13 A N 1.536 124.602 122.820 0.411 0.000 2.269 13 A HA 0.658 4.978 4.320 -0.000 0.000 0.302 13 A C -0.403 177.220 177.584 0.065 0.000 1.266 13 A CA -0.156 52.011 52.037 0.217 0.000 0.894 13 A CB -0.322 18.766 19.000 0.147 0.000 1.147 13 A HN 0.666 nan 8.150 nan 0.000 0.537 14 I N 2.285 122.803 120.570 -0.086 0.000 2.377 14 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 14 I C 0.612 176.542 176.117 -0.312 0.000 0.987 14 I CA -0.471 60.633 61.300 -0.327 0.000 1.185 14 I CB 1.997 39.570 38.000 -0.712 0.000 1.341 14 I HN 0.679 nan 8.210 nan 0.000 0.455 15 A N 5.744 128.433 122.820 -0.217 0.000 2.316 15 A HA 0.231 4.551 4.320 -0.000 0.000 0.311 15 A C 0.103 177.696 177.584 0.014 0.000 1.339 15 A CA -0.388 51.632 52.037 -0.029 0.000 0.960 15 A CB -0.148 18.941 19.000 0.149 0.000 1.152 15 A HN 0.927 nan 8.150 nan 0.000 0.547 16 W N 1.441 122.821 121.300 0.133 0.000 2.476 16 W HA 0.116 4.776 4.660 -0.000 0.000 0.281 16 W C 1.128 177.688 176.519 0.069 0.000 1.230 16 W CA 1.111 58.527 57.345 0.119 0.000 1.287 16 W CB 0.371 29.856 29.460 0.042 0.000 1.108 16 W HN 0.802 nan 8.180 nan 0.000 0.567 17 E N -1.212 119.032 120.200 0.073 0.000 2.437 17 E HA 0.611 4.960 4.350 -0.000 0.000 0.280 17 E C -1.093 175.082 176.600 -0.708 0.000 1.044 17 E CA -1.239 54.886 56.400 -0.457 0.000 0.826 17 E CB 0.954 30.529 29.700 -0.208 0.000 1.358 17 E HN -0.190 nan 8.360 nan 0.000 0.459 18 A N 0.298 122.479 122.820 -1.065 0.000 2.462 18 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 18 A C 1.229 178.681 177.584 -0.220 0.000 1.076 18 A CA 0.631 52.340 52.037 -0.547 0.000 0.773 18 A CB -0.599 18.179 19.000 -0.370 0.000 1.010 18 A HN 1.589 nan 8.150 nan 0.000 0.493 19 G N 0.986 109.726 108.800 -0.100 0.000 2.143 19 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.249 19 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.249 19 G C 0.080 174.938 174.900 -0.071 0.000 0.981 19 G CA 0.614 45.675 45.100 -0.064 0.000 0.665 19 G HN 0.743 nan 8.290 nan 0.000 0.528 20 K N 0.461 120.813 120.400 -0.081 0.000 2.328 20 K HA 0.588 4.908 4.320 -0.000 0.000 0.246 20 K C -2.253 174.284 176.600 -0.104 0.000 0.955 20 K CA -1.876 54.369 56.287 -0.070 0.000 0.817 20 K CB 1.853 34.332 32.500 -0.035 0.000 1.208 20 K HN 0.086 nan 8.250 nan 0.000 0.432 21 P HA 0.121 nan 4.420 nan 0.000 0.269 21 P C -0.017 177.188 177.300 -0.159 0.000 1.217 21 P CA -0.239 62.740 63.100 -0.201 0.000 0.783 21 P CB 0.483 32.087 31.700 -0.160 0.000 0.898 22 L N 0.819 121.888 121.223 -0.257 0.000 2.467 22 L HA 0.182 4.522 4.340 -0.000 0.000 0.270 22 L C 0.239 177.071 176.870 -0.064 0.000 1.205 22 L CA -0.161 54.585 54.840 -0.155 0.000 0.828 22 L CB 0.155 42.087 42.059 -0.211 0.000 1.101 22 L HN 0.391 nan 8.230 nan 0.000 0.479 23 C N 3.112 122.430 119.300 0.030 0.000 2.408 23 C HA 0.461 4.920 4.460 -0.000 0.000 0.321 23 C C 0.239 175.292 174.990 0.105 0.000 1.245 23 C CA -0.990 58.094 59.018 0.110 0.000 1.523 23 C CB 0.962 28.887 27.740 0.309 0.000 2.178 23 C HN 0.419 nan 8.230 nan 0.000 0.488 24 I N 4.152 124.773 120.570 0.086 0.000 2.517 24 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 24 I C 0.436 176.648 176.117 0.159 0.000 1.106 24 I CA 1.027 62.404 61.300 0.127 0.000 1.402 24 I CB -0.084 37.978 38.000 0.104 0.000 1.399 24 I HN 0.661 nan 8.210 nan 0.000 0.535 25 E N 3.577 123.880 120.200 0.172 0.000 2.369 25 E HA 0.204 4.554 4.350 -0.000 0.000 0.270 25 E C -0.883 175.804 176.600 0.146 0.000 0.909 25 E CA -0.732 55.777 56.400 0.182 0.000 0.775 25 E CB 2.210 32.054 29.700 0.241 0.000 1.270 25 E HN 0.385 nan 8.360 nan 0.000 0.445 26 E N 0.791 121.071 120.200 0.133 0.000 2.229 26 E HA 0.414 4.764 4.350 -0.000 0.000 0.283 26 E C -0.386 176.277 176.600 0.105 0.000 1.030 26 E CA -0.533 55.932 56.400 0.108 0.000 0.836 26 E CB 0.725 30.479 29.700 0.091 0.000 1.068 26 E HN 0.385 nan 8.360 nan 0.000 0.401 27 V N -0.443 119.525 119.914 0.090 0.000 2.960 27 V HA 0.967 5.087 4.120 -0.000 0.000 0.315 27 V C 0.016 176.167 176.094 0.096 0.000 1.087 27 V CA -0.446 61.910 62.300 0.094 0.000 0.982 27 V CB 1.462 33.328 31.823 0.071 0.000 1.039 27 V HN 0.865 nan 8.190 nan 0.000 0.437 28 E N 1.310 121.573 120.200 0.104 0.000 2.151 28 E HA 0.671 5.021 4.350 -0.000 0.000 0.275 28 E C -0.769 175.893 176.600 0.103 0.000 0.936 28 E CA -0.642 55.803 56.400 0.074 0.000 0.777 28 E CB 1.618 31.347 29.700 0.048 0.000 1.108 28 E HN 1.141 nan 8.360 nan 0.000 0.401 29 V N 1.872 121.824 119.914 0.062 0.000 2.347 29 V HA 0.688 4.808 4.120 -0.000 0.000 0.280 29 V C 0.764 176.825 176.094 -0.055 0.000 1.021 29 V CA -0.734 61.578 62.300 0.020 0.000 0.847 29 V CB 0.721 32.587 31.823 0.073 0.000 0.990 29 V HN 1.037 nan 8.190 nan 0.000 0.444 30 A N 7.801 130.569 122.820 -0.086 0.000 2.386 30 A HA 0.684 5.004 4.320 -0.000 0.000 0.248 30 A C -2.272 175.267 177.584 -0.074 0.000 1.082 30 A CA -1.160 50.835 52.037 -0.071 0.000 0.789 30 A CB -0.115 18.846 19.000 -0.065 0.000 1.025 30 A HN 0.662 nan 8.150 nan 0.000 0.490 31 P HA 0.217 nan 4.420 nan 0.000 0.270 31 P C -2.555 174.718 177.300 -0.045 0.000 1.223 31 P CA -0.975 62.095 63.100 -0.050 0.000 0.785 31 P CB -0.290 31.385 31.700 -0.042 0.000 0.923 32 P HA 0.143 nan 4.420 nan 0.000 0.276 32 P C -0.308 176.974 177.300 -0.030 0.000 1.230 32 P CA 0.183 63.265 63.100 -0.031 0.000 0.776 32 P CB 0.884 32.572 31.700 -0.020 0.000 0.888 33 K N 1.363 121.747 120.400 -0.026 0.000 2.646 33 K HA 0.569 4.889 4.320 -0.000 0.000 0.270 33 K C 0.406 176.995 176.600 -0.018 0.000 1.026 33 K CA -0.870 55.405 56.287 -0.020 0.000 1.043 33 K CB 0.288 32.780 32.500 -0.013 0.000 1.383 33 K HN 0.465 nan 8.250 nan 0.000 0.513 34 A N 1.426 124.240 122.820 -0.010 0.000 2.567 34 A HA -0.039 4.281 4.320 -0.000 0.000 0.240 34 A C -0.083 177.532 177.584 0.052 0.000 1.053 34 A CA 0.417 52.439 52.037 -0.026 0.000 0.755 34 A CB -0.587 18.434 19.000 0.035 0.000 0.978 34 A HN 0.864 nan 8.150 nan 0.000 0.507 35 H N -0.054 119.010 119.070 -0.009 0.000 2.820 35 H HA -0.128 4.428 4.556 -0.000 0.000 0.295 35 H C -0.097 175.224 175.328 -0.010 0.000 1.187 35 H CA 1.614 57.657 56.048 -0.008 0.000 1.144 35 H CB -1.355 28.403 29.762 -0.006 0.000 1.354 35 H HN 0.894 nan 8.280 nan 0.000 0.395 36 E N -0.339 119.886 120.200 0.040 0.000 2.369 36 E HA 0.677 5.027 4.350 -0.000 0.000 0.270 36 E C -0.457 176.147 176.600 0.007 0.000 0.909 36 E CA -0.997 55.416 56.400 0.023 0.000 0.775 36 E CB 3.092 32.795 29.700 0.004 0.000 1.270 36 E HN -0.021 nan 8.360 nan 0.000 0.445 37 V N 1.690 121.612 119.914 0.014 0.000 2.577 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 37 V C -0.548 175.561 176.094 0.025 0.000 1.042 37 V CA -0.784 61.526 62.300 0.016 0.000 0.872 37 V CB 1.815 33.651 31.823 0.021 0.000 0.998 37 V HN 0.538 nan 8.190 nan 0.000 0.423 38 R N 4.221 124.739 120.500 0.030 0.000 2.265 38 R HA 0.715 5.055 4.340 -0.000 0.000 0.319 38 R C -1.151 175.198 176.300 0.080 0.000 1.006 38 R CA -0.332 55.803 56.100 0.059 0.000 0.880 38 R CB 0.825 31.159 30.300 0.057 0.000 1.077 38 R HN 0.713 nan 8.270 nan 0.000 0.454 39 I N 3.446 124.063 120.570 0.078 0.000 2.433 39 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 39 I C -0.208 175.862 176.117 -0.079 0.000 1.001 39 I CA -0.787 60.525 61.300 0.020 0.000 1.119 39 I CB 2.042 40.045 38.000 0.004 0.000 1.289 39 I HN 0.528 nan 8.210 nan 0.000 0.438 40 Q N 6.410 126.095 119.800 -0.192 0.000 2.323 40 Q HA 0.281 4.621 4.340 -0.000 0.000 0.257 40 Q C -0.695 175.078 176.000 -0.379 0.000 1.022 40 Q CA -0.624 54.822 55.803 -0.595 0.000 0.919 40 Q CB 0.775 29.200 28.738 -0.523 0.000 1.220 40 Q HN 0.461 nan 8.270 nan 0.000 0.427 41 I N 6.017 126.322 120.570 -0.442 0.000 2.471 41 I HA -0.083 4.087 4.170 -0.000 0.000 0.286 41 I C 1.071 177.112 176.117 -0.126 0.000 1.079 41 I CA 0.179 61.349 61.300 -0.216 0.000 1.398 41 I CB 0.498 38.407 38.000 -0.152 0.000 1.403 41 I HN 0.795 nan 8.210 nan 0.000 0.530 42 I N 4.640 125.215 120.570 0.009 0.000 2.729 42 I HA 0.163 4.333 4.170 -0.000 0.000 0.256 42 I C 1.028 177.236 176.117 0.152 0.000 1.115 42 I CA 0.746 62.084 61.300 0.063 0.000 1.446 42 I CB -0.194 37.821 38.000 0.023 0.000 1.176 42 I HN 0.583 nan 8.210 nan 0.000 0.446 43 A N -0.182 122.719 122.820 0.134 0.000 2.449 43 A HA 0.666 4.986 4.320 -0.000 0.000 0.302 43 A C -0.494 177.178 177.584 0.148 0.000 1.048 43 A CA -0.263 51.847 52.037 0.123 0.000 0.708 43 A CB 1.899 20.940 19.000 0.067 0.000 1.274 43 A HN 0.097 nan 8.150 nan 0.000 0.410 44 T N 0.544 115.196 114.554 0.162 0.000 2.909 44 T HA 0.732 5.082 4.350 -0.000 0.000 0.299 44 T C -0.377 174.426 174.700 0.171 0.000 1.073 44 T CA 0.167 62.397 62.100 0.218 0.000 0.999 44 T CB 1.159 70.280 68.868 0.423 0.000 1.098 44 T HN 1.412 nan 8.240 nan 0.000 0.477 45 S N 2.870 118.661 115.700 0.151 0.000 2.638 45 S HA 0.790 5.260 4.470 -0.000 0.000 0.302 45 S C -0.988 173.685 174.600 0.122 0.000 1.096 45 S CA -0.971 57.282 58.200 0.089 0.000 0.953 45 S CB 1.506 64.722 63.200 0.028 0.000 1.107 45 S HN 0.693 nan 8.310 nan 0.000 0.503 46 L N 1.611 122.851 121.223 0.028 0.000 2.265 46 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 46 L C -0.320 176.506 176.870 -0.073 0.000 1.058 46 L CA -0.391 54.437 54.840 -0.020 0.000 0.809 46 L CB 0.563 42.463 42.059 -0.265 0.000 1.179 46 L HN 1.019 nan 8.230 nan 0.000 0.429 47 C N 3.894 123.153 119.300 -0.068 0.000 2.366 47 C HA 0.333 4.793 4.460 -0.000 0.000 0.345 47 C C 1.851 176.879 174.990 0.062 0.000 1.209 47 C CA -0.371 58.655 59.018 0.012 0.000 2.050 47 C CB 0.729 28.476 27.740 0.012 0.000 2.359 47 C HN 1.057 nan 8.230 nan 0.000 0.527 48 H N 1.385 120.480 119.070 0.042 0.000 2.422 48 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 48 H C 1.920 177.290 175.328 0.070 0.000 1.098 48 H CA 2.704 58.775 56.048 0.038 0.000 1.315 48 H CB 0.374 30.166 29.762 0.049 0.000 1.382 48 H HN 0.844 nan 8.280 nan 0.000 0.523 49 T N 0.179 114.891 114.554 0.263 0.000 2.759 49 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 49 T C 1.390 176.144 174.700 0.089 0.000 1.042 49 T CA 1.420 63.637 62.100 0.195 0.000 1.140 49 T CB -0.210 68.791 68.868 0.223 0.000 0.864 49 T HN 0.494 nan 8.240 nan 0.000 0.455 50 D N 1.300 121.784 120.400 0.139 0.000 2.149 50 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 50 D C 2.366 178.680 176.300 0.022 0.000 0.990 50 D CA 1.306 55.299 54.000 -0.013 0.000 0.839 50 D CB -0.247 40.602 40.800 0.081 0.000 0.948 50 D HN 0.456 nan 8.370 nan 0.000 0.460 51 A N 0.575 123.448 122.820 0.088 0.000 1.897 51 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 51 A C 2.415 180.021 177.584 0.037 0.000 1.181 51 A CA 1.748 53.879 52.037 0.156 0.000 0.620 51 A CB -0.796 18.209 19.000 0.008 0.000 0.821 51 A HN 0.152 nan 8.150 nan 0.000 0.443 52 T N 0.253 114.820 114.554 0.022 0.000 2.684 52 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 52 T C 1.958 176.502 174.700 -0.260 0.000 1.036 52 T CA 2.127 64.224 62.100 -0.005 0.000 1.148 52 T CB -0.696 68.208 68.868 0.060 0.000 0.863 52 T HN 0.625 nan 8.240 nan 0.000 0.436 53 V N 1.367 120.970 119.914 -0.519 0.000 2.809 53 V HA 0.059 4.179 4.120 -0.000 0.000 0.256 53 V C 1.997 177.871 176.094 -0.367 0.000 1.080 53 V CA 1.278 62.973 62.300 -1.009 0.000 1.102 53 V CB -1.204 30.076 31.823 -0.906 0.000 0.705 53 V HN 0.715 nan 8.190 nan 0.000 0.475 54 I N -2.035 118.461 120.570 -0.124 0.000 3.883 54 I HA 0.334 4.504 4.170 -0.000 0.000 0.326 54 I C 0.748 176.939 176.117 0.123 0.000 1.283 54 I CA -0.141 61.240 61.300 0.136 0.000 1.161 54 I CB -0.221 37.836 38.000 0.096 0.000 1.012 54 I HN 0.153 nan 8.210 nan 0.000 0.421 55 D N 1.738 122.195 120.400 0.096 0.000 2.372 55 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 55 D C 0.830 177.212 176.300 0.136 0.000 1.121 55 D CA 0.229 54.291 54.000 0.103 0.000 0.898 55 D CB 1.840 42.713 40.800 0.122 0.000 1.202 55 D HN 0.116 nan 8.370 nan 0.000 0.428 56 S N 2.326 118.069 115.700 0.072 0.000 2.419 56 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 56 S C 1.565 176.213 174.600 0.080 0.000 1.016 56 S CA 0.935 59.164 58.200 0.049 0.000 0.974 56 S CB 0.125 63.330 63.200 0.008 0.000 0.786 56 S HN 0.485 nan 8.310 nan 0.000 0.492 57 K N -0.206 120.256 120.400 0.102 0.000 2.365 57 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 57 K C 0.217 176.895 176.600 0.129 0.000 1.042 57 K CA 0.002 56.344 56.287 0.092 0.000 0.987 57 K CB 0.021 32.569 32.500 0.080 0.000 0.779 57 K HN 0.282 nan 8.250 nan 0.000 0.484 58 F N 2.818 122.795 119.950 0.044 0.000 2.484 58 F HA 0.030 4.557 4.527 -0.000 0.000 0.360 58 F C 0.136 175.968 175.800 0.053 0.000 1.101 58 F CA -0.017 58.013 58.000 0.049 0.000 1.251 58 F CB 0.570 39.610 39.000 0.066 0.000 1.132 58 F HN -0.110 nan 8.300 nan 0.000 0.570 59 E N 2.644 122.549 120.200 -0.492 0.000 2.195 59 E HA 0.487 4.837 4.350 -0.000 0.000 0.271 59 E C 0.327 176.702 176.600 -0.375 0.000 0.923 59 E CA -0.105 56.123 56.400 -0.286 0.000 0.790 59 E CB 1.638 31.205 29.700 -0.222 0.000 1.155 59 E HN 0.907 nan 8.360 nan 0.000 0.402 60 G N 1.950 110.689 108.800 -0.101 0.000 2.159 60 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 60 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 60 G C -0.372 174.545 174.900 0.028 0.000 0.986 60 G CA -0.247 44.814 45.100 -0.065 0.000 0.651 60 G HN 0.352 nan 8.290 nan 0.000 0.523 61 L N 1.676 122.990 121.223 0.151 0.000 2.292 61 L HA 0.828 5.167 4.340 -0.000 0.000 0.284 61 L C 0.687 177.467 176.870 -0.150 0.000 1.065 61 L CA 0.119 54.961 54.840 0.003 0.000 0.806 61 L CB 1.233 43.282 42.059 -0.016 0.000 1.175 61 L HN 0.653 nan 8.230 nan 0.000 0.431 62 A N 4.758 127.358 122.820 -0.367 0.000 2.331 62 A HA 0.637 4.957 4.320 -0.000 0.000 0.283 62 A C -0.934 176.369 177.584 -0.469 0.000 1.142 62 A CA -0.248 51.529 52.037 -0.434 0.000 0.812 62 A CB -0.027 18.373 19.000 -0.999 0.000 1.074 62 A HN 0.562 nan 8.150 nan 0.000 0.497 63 F N 2.272 122.246 119.950 0.039 0.000 2.523 63 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 63 F C -1.722 174.261 175.800 0.305 0.000 1.061 63 F CA -2.069 56.024 58.000 0.155 0.000 0.967 63 F CB 1.555 40.620 39.000 0.108 0.000 1.218 63 F HN 0.396 nan 8.300 nan 0.000 0.480 64 P HA 0.331 nan 4.420 nan 0.000 0.274 64 P C -1.253 176.095 177.300 0.080 0.000 1.231 64 P CA -0.263 62.963 63.100 0.210 0.000 0.790 64 P CB 2.089 33.748 31.700 -0.068 0.000 0.951 65 V N 2.534 122.398 119.914 -0.084 0.000 3.012 65 V HA 0.453 4.573 4.120 -0.000 0.000 0.307 65 V C -1.027 174.957 176.094 -0.184 0.000 1.166 65 V CA -1.010 61.219 62.300 -0.119 0.000 0.974 65 V CB 2.072 33.751 31.823 -0.239 0.000 1.040 65 V HN 0.342 nan 8.190 nan 0.000 0.428 66 I N 6.906 127.364 120.570 -0.186 0.000 2.307 66 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 66 I C 0.468 176.554 176.117 -0.052 0.000 1.021 66 I CA -0.525 60.668 61.300 -0.179 0.000 1.224 66 I CB 1.505 39.240 38.000 -0.440 0.000 1.376 66 I HN 0.658 nan 8.210 nan 0.000 0.470 67 V N 3.442 123.312 119.914 -0.074 0.000 3.743 67 V HA 0.952 5.072 4.120 -0.000 0.000 0.274 67 V C 0.551 176.405 176.094 -0.400 0.000 1.001 67 V CA -0.204 61.949 62.300 -0.245 0.000 0.890 67 V CB 0.663 32.129 31.823 -0.595 0.000 1.225 67 V HN 1.011 nan 8.190 nan 0.000 0.411 68 G N 0.555 108.933 108.800 -0.703 0.000 3.209 68 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 68 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 68 G C -0.291 174.580 174.900 -0.048 0.000 1.065 68 G CA 0.180 44.638 45.100 -1.069 0.000 0.812 68 G HN 2.409 nan 8.290 nan 0.000 0.573 69 H N 0.264 119.282 119.070 -0.087 0.000 3.480 69 H HA 0.359 4.915 4.556 -0.000 0.000 0.257 69 H C 0.013 175.378 175.328 0.062 0.000 1.196 69 H CA 0.373 56.437 56.048 0.028 0.000 1.100 69 H CB 0.824 30.572 29.762 -0.023 0.000 1.683 69 H HN 0.559 nan 8.280 nan 0.000 0.702 70 E N 1.401 121.489 120.200 -0.187 0.000 2.346 70 E HA 0.640 4.990 4.350 -0.000 0.000 0.239 70 E C -1.229 175.387 176.600 0.028 0.000 0.943 70 E CA -0.526 55.824 56.400 -0.083 0.000 0.751 70 E CB 1.044 30.639 29.700 -0.174 0.000 1.241 70 E HN 0.518 nan 8.360 nan 0.000 0.423 71 A N 2.226 125.080 122.820 0.056 0.000 2.602 71 A HA 0.937 5.257 4.320 -0.000 0.000 0.290 71 A C -1.614 176.002 177.584 0.054 0.000 1.114 71 A CA -0.278 51.809 52.037 0.082 0.000 0.683 71 A CB 1.748 20.820 19.000 0.120 0.000 1.281 71 A HN 0.510 nan 8.150 nan 0.000 0.416 72 A N -0.825 122.026 122.820 0.053 0.000 2.515 72 A HA 0.973 5.293 4.320 -0.000 0.000 0.298 72 A C -0.063 177.535 177.584 0.024 0.000 1.059 72 A CA 0.068 52.123 52.037 0.030 0.000 0.698 72 A CB 1.519 20.531 19.000 0.021 0.000 1.289 72 A HN 2.531 nan 8.150 nan 0.000 0.404 73 G N -0.414 108.389 108.800 0.005 0.000 2.650 73 G HA2 0.605 4.565 3.960 -0.000 0.000 0.310 73 G HA3 0.605 4.565 3.960 -0.000 0.000 0.310 73 G C -1.691 173.198 174.900 -0.019 0.000 1.270 73 G CA -0.507 44.581 45.100 -0.020 0.000 0.810 73 G HN 0.796 nan 8.290 nan 0.000 0.493 74 I N 0.453 121.001 120.570 -0.036 0.000 2.498 74 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 74 I C -0.151 175.960 176.117 -0.010 0.000 1.032 74 I CA -1.059 60.230 61.300 -0.018 0.000 1.073 74 I CB 2.384 40.375 38.000 -0.015 0.000 1.251 74 I HN 0.158 nan 8.210 nan 0.000 0.426 75 V N 5.816 125.734 119.914 0.007 0.000 2.485 75 V HA -0.021 4.099 4.120 -0.000 0.000 0.287 75 V C 1.267 177.383 176.094 0.036 0.000 1.022 75 V CA 0.353 62.664 62.300 0.020 0.000 1.067 75 V CB 0.841 32.674 31.823 0.016 0.000 0.967 75 V HN 0.853 nan 8.190 nan 0.000 0.479 76 E N 3.459 123.698 120.200 0.065 0.000 2.102 76 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 76 E C 0.689 177.319 176.600 0.050 0.000 0.971 76 E CA 1.098 57.554 56.400 0.092 0.000 0.821 76 E CB 0.743 30.565 29.700 0.203 0.000 0.777 76 E HN 0.839 nan 8.360 nan 0.000 0.460 77 S N -0.276 115.446 115.700 0.038 0.000 2.587 77 S HA 0.562 5.032 4.470 -0.000 0.000 0.269 77 S C -0.446 174.158 174.600 0.006 0.000 1.154 77 S CA -0.918 57.290 58.200 0.013 0.000 0.824 77 S CB 1.078 64.279 63.200 0.001 0.000 1.118 77 S HN 0.250 nan 8.310 nan 0.000 0.462 78 I N -0.843 119.723 120.570 -0.007 0.000 2.689 78 I HA 0.926 5.096 4.170 -0.000 0.000 0.299 78 I C 0.329 176.427 176.117 -0.032 0.000 1.059 78 I CA -1.051 60.239 61.300 -0.017 0.000 1.055 78 I CB 1.628 39.616 38.000 -0.019 0.000 1.243 78 I HN 0.866 nan 8.210 nan 0.000 0.425 79 G N 3.266 112.039 108.800 -0.044 0.000 2.580 79 G HA2 0.553 4.513 3.960 -0.000 0.000 0.278 79 G HA3 0.553 4.513 3.960 -0.000 0.000 0.278 79 G C -2.749 172.090 174.900 -0.102 0.000 1.212 79 G CA -1.551 43.512 45.100 -0.061 0.000 0.939 79 G HN 0.502 nan 8.290 nan 0.000 0.513 80 P HA 0.153 nan 4.420 nan 0.000 0.264 80 P C 0.933 178.055 177.300 -0.296 0.000 1.183 80 P CA 1.651 64.665 63.100 -0.144 0.000 0.763 80 P CB 0.814 32.453 31.700 -0.101 0.000 0.807 81 G N 1.232 109.871 108.800 -0.268 0.000 2.176 81 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 81 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 81 G C 0.098 174.798 174.900 -0.332 0.000 0.979 81 G CA -0.122 44.750 45.100 -0.381 0.000 0.641 81 G HN 0.540 nan 8.290 nan 0.000 0.530 82 V N 2.079 121.854 119.914 -0.233 0.000 2.470 82 V HA 0.485 4.605 4.120 -0.000 0.000 0.276 82 V C 1.536 177.608 176.094 -0.037 0.000 1.040 82 V CA 1.279 63.523 62.300 -0.093 0.000 1.008 82 V CB 1.152 32.938 31.823 -0.063 0.000 0.990 82 V HN 0.754 nan 8.190 nan 0.000 0.477 83 T N -0.409 114.147 114.554 0.004 0.000 3.004 83 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 83 T C 1.125 175.834 174.700 0.016 0.000 0.986 83 T CA 0.206 62.311 62.100 0.009 0.000 0.902 83 T CB -0.087 68.792 68.868 0.019 0.000 1.118 83 T HN 0.617 nan 8.240 nan 0.000 0.522 84 N N 2.240 120.954 118.700 0.023 0.000 2.405 84 N HA 0.075 4.815 4.740 -0.000 0.000 0.175 84 N C 0.583 176.103 175.510 0.016 0.000 1.051 84 N CA 0.661 53.725 53.050 0.023 0.000 0.899 84 N CB 0.243 38.748 38.487 0.031 0.000 1.000 84 N HN 0.572 nan 8.380 nan 0.000 0.451 85 V N -2.709 117.213 119.914 0.012 0.000 3.159 85 V HA 0.716 4.836 4.120 -0.000 0.000 0.308 85 V C -1.033 175.064 176.094 0.005 0.000 1.190 85 V CA -1.247 61.059 62.300 0.009 0.000 1.037 85 V CB 2.193 34.022 31.823 0.011 0.000 1.060 85 V HN 0.344 nan 8.190 nan 0.000 0.437 86 K N 0.457 120.860 120.400 0.005 0.000 2.480 86 K HA 0.758 5.078 4.320 -0.000 0.000 0.258 86 K C -3.280 173.324 176.600 0.006 0.000 0.990 86 K CA -2.075 54.214 56.287 0.003 0.000 0.857 86 K CB 2.013 34.514 32.500 0.002 0.000 1.384 86 K HN 0.446 nan 8.250 nan 0.000 0.446 87 P HA -0.015 nan 4.420 nan 0.000 0.264 87 P C 0.529 177.836 177.300 0.011 0.000 1.183 87 P CA 1.632 64.739 63.100 0.012 0.000 0.763 87 P CB 0.475 32.181 31.700 0.011 0.000 0.807 88 G N 1.948 110.756 108.800 0.014 0.000 2.234 88 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.235 88 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.235 88 G C -0.018 174.887 174.900 0.008 0.000 0.997 88 G CA -0.314 44.793 45.100 0.011 0.000 0.623 88 G HN 0.506 nan 8.290 nan 0.000 0.514 89 D N 1.737 122.142 120.400 0.008 0.000 2.455 89 D HA 0.361 5.001 4.640 -0.000 0.000 0.241 89 D C 0.790 177.094 176.300 0.006 0.000 1.138 89 D CA 0.400 54.404 54.000 0.007 0.000 0.877 89 D CB 0.662 41.466 40.800 0.007 0.000 1.187 89 D HN 0.373 nan 8.370 nan 0.000 0.451 90 K N 0.916 121.320 120.400 0.006 0.000 2.322 90 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 90 K C -0.189 176.415 176.600 0.006 0.000 1.042 90 K CA -0.539 55.752 56.287 0.005 0.000 0.958 90 K CB 1.013 33.517 32.500 0.007 0.000 0.984 90 K HN 0.247 nan 8.250 nan 0.000 0.473 91 V N 0.261 120.178 119.914 0.005 0.000 3.007 91 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 91 V C -0.635 175.463 176.094 0.007 0.000 1.120 91 V CA -1.135 61.168 62.300 0.006 0.000 0.980 91 V CB 1.742 33.568 31.823 0.006 0.000 1.033 91 V HN 0.602 nan 8.190 nan 0.000 0.429 92 I N 3.532 124.105 120.570 0.005 0.000 2.382 92 I HA 0.503 4.673 4.170 -0.000 0.000 0.286 92 I C -2.500 173.611 176.117 -0.010 0.000 1.002 92 I CA -2.126 59.177 61.300 0.004 0.000 1.135 92 I CB 2.559 40.564 38.000 0.009 0.000 1.288 92 I HN 0.495 nan 8.210 nan 0.000 0.448 93 P HA 0.226 nan 4.420 nan 0.000 0.271 93 P C -1.045 176.213 177.300 -0.070 0.000 1.216 93 P CA -0.054 63.041 63.100 -0.008 0.000 0.776 93 P CB 0.569 32.291 31.700 0.036 0.000 0.881 94 L N 3.563 124.710 121.223 -0.127 0.000 2.349 94 L HA 0.348 4.688 4.340 -0.000 0.000 0.278 94 L C 1.170 177.859 176.870 -0.302 0.000 0.996 94 L CA -0.771 53.872 54.840 -0.329 0.000 0.825 94 L CB 1.439 43.304 42.059 -0.323 0.000 1.243 94 L HN 0.467 nan 8.230 nan 0.000 0.412 95 Y N 1.737 121.772 120.300 -0.442 0.000 2.457 95 Y HA 0.337 4.887 4.550 -0.000 0.000 0.292 95 Y C 0.938 176.646 175.900 -0.320 0.000 1.125 95 Y CA -0.120 57.706 58.100 -0.455 0.000 1.254 95 Y CB -0.121 37.746 38.460 -0.989 0.000 1.012 95 Y HN 0.447 nan 8.280 nan 0.000 0.555 96 A N 3.900 126.246 122.820 -0.790 0.000 2.366 96 A HA 0.465 4.785 4.320 -0.000 0.000 0.322 96 A C -2.511 174.970 177.584 -0.171 0.000 1.397 96 A CA -1.855 49.977 52.037 -0.343 0.000 0.984 96 A CB -0.296 18.297 19.000 -0.679 0.000 1.149 96 A HN 0.183 nan 8.150 nan 0.000 0.540 97 P HA 0.342 nan 4.420 nan 0.000 0.274 97 P C -0.769 176.556 177.300 0.041 0.000 1.256 97 P CA -0.365 62.739 63.100 0.006 0.000 0.795 97 P CB 1.018 32.741 31.700 0.039 0.000 1.038 98 L N 2.005 123.249 121.223 0.036 0.000 2.490 98 L HA 0.234 4.574 4.340 -0.000 0.000 0.256 98 L C 1.008 177.905 176.870 0.045 0.000 1.089 98 L CA -0.356 54.518 54.840 0.057 0.000 0.916 98 L CB 0.058 42.153 42.059 0.059 0.000 1.188 98 L HN 0.533 nan 8.230 nan 0.000 0.476 99 C N 1.607 120.935 119.300 0.047 0.000 2.456 99 C HA 0.234 4.694 4.460 -0.000 0.000 0.279 99 C C 1.758 176.763 174.990 0.024 0.000 1.427 99 C CA 0.489 59.523 59.018 0.026 0.000 1.778 99 C CB -0.922 26.831 27.740 0.021 0.000 1.842 99 C HN 0.991 nan 8.230 nan 0.000 0.531 100 R N -0.484 120.040 120.500 0.040 0.000 3.785 100 R HA -0.207 4.133 4.340 -0.000 0.000 0.476 100 R C 1.058 177.374 176.300 0.025 0.000 0.905 100 R CA 1.862 57.984 56.100 0.037 0.000 1.412 100 R CB -1.763 28.555 30.300 0.030 0.000 2.077 100 R HN 0.658 nan 8.270 nan 0.000 0.504 101 K N -0.208 120.201 120.400 0.016 0.000 2.425 101 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 101 K C 0.947 177.539 176.600 -0.014 0.000 1.128 101 K CA 0.635 56.922 56.287 -0.000 0.000 1.000 101 K CB 0.915 33.409 32.500 -0.009 0.000 0.961 101 K HN 0.354 nan 8.250 nan 0.000 0.555 102 C N 1.629 120.924 119.300 -0.007 0.000 2.470 102 C HA 0.250 4.710 4.460 -0.000 0.000 0.350 102 C C 1.920 176.856 174.990 -0.090 0.000 1.341 102 C CA -0.725 58.264 59.018 -0.048 0.000 2.440 102 C CB 0.992 28.724 27.740 -0.014 0.000 2.295 102 C HN 0.521 nan 8.230 nan 0.000 0.645 103 K N 0.099 120.361 120.400 -0.230 0.000 2.147 103 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 103 K C 1.348 177.816 176.600 -0.220 0.000 1.049 103 K CA 1.789 57.904 56.287 -0.285 0.000 0.936 103 K CB -0.464 31.773 32.500 -0.438 0.000 0.722 103 K HN 0.674 nan 8.250 nan 0.000 0.446 104 F N 1.806 121.765 119.950 0.014 0.000 2.149 104 F HA -0.019 4.508 4.527 -0.000 0.000 0.294 104 F C 2.627 178.446 175.800 0.032 0.000 1.095 104 F CA 0.017 58.030 58.000 0.021 0.000 1.276 104 F CB -1.041 37.972 39.000 0.021 0.000 1.023 104 F HN 0.068 nan 8.300 nan 0.000 0.480 105 C N 0.342 119.759 119.300 0.196 0.000 2.422 105 C HA -0.128 4.332 4.460 -0.000 0.000 0.279 105 C C 2.783 177.825 174.990 0.088 0.000 1.305 105 C CA 0.722 59.818 59.018 0.129 0.000 1.757 105 C CB -1.354 26.443 27.740 0.096 0.000 1.962 105 C HN 0.406 nan 8.230 nan 0.000 0.499 106 L N 0.214 121.471 121.223 0.057 0.000 2.478 106 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 106 L C 1.262 178.159 176.870 0.045 0.000 1.140 106 L CA 0.294 55.156 54.840 0.036 0.000 0.842 106 L CB -0.331 41.732 42.059 0.007 0.000 0.953 106 L HN 0.217 nan 8.230 nan 0.000 0.452 107 S N 0.305 116.047 115.700 0.070 0.000 2.525 107 S HA 0.271 4.741 4.470 -0.000 0.000 0.278 107 S C -1.429 173.216 174.600 0.075 0.000 1.234 107 S CA -1.495 56.749 58.200 0.073 0.000 1.058 107 S CB 1.093 64.355 63.200 0.104 0.000 0.983 107 S HN -0.047 nan 8.310 nan 0.000 0.495 108 P HA 0.048 nan 4.420 nan 0.000 0.237 108 P C 0.895 178.219 177.300 0.041 0.000 1.178 108 P CA 0.550 63.678 63.100 0.048 0.000 0.766 108 P CB 0.023 31.744 31.700 0.035 0.000 0.876 109 L N -1.644 119.609 121.223 0.050 0.000 2.558 109 L HA 0.164 4.504 4.340 -0.000 0.000 0.225 109 L C 1.175 178.070 176.870 0.042 0.000 1.128 109 L CA 0.529 55.393 54.840 0.039 0.000 0.868 109 L CB -0.255 41.832 42.059 0.046 0.000 1.006 109 L HN 0.016 nan 8.230 nan 0.000 0.454 110 T N -0.555 114.039 114.554 0.067 0.000 2.894 110 T HA 0.219 4.569 4.350 -0.000 0.000 0.309 110 T C -0.124 174.634 174.700 0.095 0.000 1.208 110 T CA -0.692 61.448 62.100 0.067 0.000 1.016 110 T CB 1.361 70.268 68.868 0.065 0.000 1.192 110 T HN 0.192 nan 8.240 nan 0.000 0.491 111 N N 3.157 121.924 118.700 0.112 0.000 2.214 111 N HA 0.134 4.874 4.740 -0.000 0.000 0.214 111 N C 0.198 175.838 175.510 0.217 0.000 1.132 111 N CA -0.368 52.785 53.050 0.171 0.000 0.856 111 N CB -0.165 38.438 38.487 0.193 0.000 1.020 111 N HN 0.389 nan 8.380 nan 0.000 0.509 112 L N 0.854 122.148 121.223 0.118 0.000 2.452 112 L HA 0.266 4.606 4.340 -0.000 0.000 0.267 112 L C -0.299 176.625 176.870 0.090 0.000 1.188 112 L CA -0.165 54.669 54.840 -0.009 0.000 0.821 112 L CB 0.939 42.764 42.059 -0.391 0.000 1.102 112 L HN 0.290 nan 8.230 nan 0.000 0.470 113 C N 3.011 122.368 119.300 0.095 0.000 2.547 113 C HA 0.607 5.067 4.460 -0.000 0.000 0.313 113 C C 1.598 176.719 174.990 0.218 0.000 1.191 113 C CA -0.180 58.956 59.018 0.198 0.000 1.474 113 C CB 0.826 28.651 27.740 0.142 0.000 2.081 113 C HN 1.011 nan 8.230 nan 0.000 0.476 114 G N 2.874 111.882 108.800 0.347 0.000 2.527 114 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.219 114 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.219 114 G C 1.470 176.448 174.900 0.130 0.000 1.117 114 G CA 0.950 46.219 45.100 0.282 0.000 0.759 114 G HN 0.895 nan 8.290 nan 0.000 0.556 115 K N -0.039 120.419 120.400 0.096 0.000 2.103 115 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 115 K C 0.709 177.338 176.600 0.049 0.000 1.048 115 K CA 0.470 56.792 56.287 0.059 0.000 0.930 115 K CB -0.201 32.330 32.500 0.052 0.000 0.716 115 K HN 0.301 nan 8.250 nan 0.000 0.444 116 I N 2.148 122.746 120.570 0.046 0.000 2.329 116 I HA -0.051 4.119 4.170 -0.000 0.000 0.295 116 I C 1.037 177.152 176.117 -0.002 0.000 1.109 116 I CA -0.273 61.033 61.300 0.010 0.000 1.297 116 I CB 1.268 39.253 38.000 -0.025 0.000 1.433 116 I HN 0.210 nan 8.210 nan 0.000 0.509 117 S N 3.319 119.020 115.700 0.001 0.000 2.486 117 S HA 0.012 4.481 4.470 -0.000 0.000 0.220 117 S C 1.041 175.630 174.600 -0.018 0.000 1.011 117 S CA -0.162 58.042 58.200 0.006 0.000 0.921 117 S CB -0.079 63.129 63.200 0.013 0.000 0.785 117 S HN 0.633 nan 8.310 nan 0.000 0.517 118 N N 1.970 120.648 118.700 -0.037 0.000 2.739 118 N HA 0.269 5.008 4.740 -0.000 0.000 0.266 118 N C 0.450 175.917 175.510 -0.072 0.000 1.168 118 N CA -0.159 52.859 53.050 -0.052 0.000 1.055 118 N CB -0.164 38.286 38.487 -0.060 0.000 1.393 118 N HN 0.412 nan 8.380 nan 0.000 0.514 119 L N 2.313 123.496 121.223 -0.067 0.000 2.313 119 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 119 L C 2.281 179.107 176.870 -0.074 0.000 1.119 119 L CA 0.661 55.447 54.840 -0.090 0.000 0.809 119 L CB -0.118 41.893 42.059 -0.080 0.000 0.933 119 L HN 0.485 nan 8.230 nan 0.000 0.449 120 K N -0.856 119.508 120.400 -0.059 0.000 2.288 120 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 120 K C 0.807 177.371 176.600 -0.060 0.000 1.048 120 K CA 0.869 57.122 56.287 -0.056 0.000 0.956 120 K CB 0.113 32.580 32.500 -0.055 0.000 0.746 120 K HN 0.058 nan 8.250 nan 0.000 0.461 121 S N 1.174 116.835 115.700 -0.065 0.000 2.413 121 S HA 0.300 4.770 4.470 -0.000 0.000 0.170 121 S C -2.434 172.125 174.600 -0.068 0.000 1.294 121 S CA -1.234 56.938 58.200 -0.048 0.000 1.201 121 S CB 1.373 64.525 63.200 -0.080 0.000 1.328 121 S HN -0.062 nan 8.310 nan 0.000 0.418 122 P HA -0.035 nan 4.420 nan 0.000 0.216 122 P C 1.355 178.444 177.300 -0.353 0.000 1.150 122 P CA 1.112 64.143 63.100 -0.115 0.000 0.837 122 P CB 0.142 31.811 31.700 -0.051 0.000 0.786 123 A N -0.314 122.239 122.820 -0.445 0.000 2.178 123 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 123 A C 1.861 179.104 177.584 -0.568 0.000 1.157 123 A CA 1.690 53.120 52.037 -1.011 0.000 0.689 123 A CB -1.157 17.613 19.000 -0.383 0.000 0.787 123 A HN 0.320 nan 8.150 nan 0.000 0.465 124 S N -0.850 114.722 115.700 -0.213 0.000 2.557 124 S HA 0.149 4.619 4.470 -0.000 0.000 0.223 124 S C 0.175 174.693 174.600 -0.138 0.000 0.969 124 S CA -0.394 57.756 58.200 -0.084 0.000 0.927 124 S CB 0.106 63.332 63.200 0.044 0.000 0.806 124 S HN 0.487 nan 8.310 nan 0.000 0.489 125 D N 1.577 121.856 120.400 -0.202 0.000 2.388 125 D HA 0.235 4.875 4.640 -0.000 0.000 0.254 125 D C 0.038 176.277 176.300 -0.102 0.000 1.111 125 D CA -0.007 53.922 54.000 -0.117 0.000 0.993 125 D CB 0.646 41.397 40.800 -0.081 0.000 1.118 125 D HN 0.154 nan 8.370 nan 0.000 0.502 126 Q N -0.111 119.672 119.800 -0.029 0.000 2.487 126 Q HA -0.226 4.114 4.340 -0.000 0.000 0.279 126 Q C 0.549 176.571 176.000 0.036 0.000 1.228 126 Q CA 0.421 56.227 55.803 0.005 0.000 0.873 126 Q CB -1.118 27.648 28.738 0.046 0.000 1.260 126 Q HN 0.546 nan 8.270 nan 0.000 0.471 127 Q N -0.413 119.422 119.800 0.058 0.000 2.424 127 Q HA 0.151 4.491 4.340 -0.000 0.000 0.204 127 Q C 0.423 176.594 176.000 0.285 0.000 0.933 127 Q CA 0.656 56.573 55.803 0.190 0.000 0.929 127 Q CB 0.465 29.257 28.738 0.091 0.000 1.037 127 Q HN 0.436 nan 8.270 nan 0.000 0.511 128 L N -0.035 121.252 121.223 0.107 0.000 2.309 128 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 128 L C -0.045 176.731 176.870 -0.157 0.000 1.021 128 L CA -0.997 53.850 54.840 0.012 0.000 0.823 128 L CB 1.660 43.776 42.059 0.095 0.000 1.366 128 L HN -0.008 nan 8.230 nan 0.000 0.423 129 M N 0.501 119.958 119.600 -0.237 0.000 1.921 129 M HA 0.132 4.612 4.480 -0.000 0.000 0.243 129 M C 1.567 177.820 176.300 -0.077 0.000 1.280 129 M CA 0.622 55.809 55.300 -0.189 0.000 0.988 129 M CB 0.164 32.650 32.600 -0.190 0.000 1.336 129 M HN 0.835 nan 8.290 nan 0.000 0.496 130 E N 0.809 120.978 120.200 -0.051 0.000 2.153 130 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 130 E C 0.861 177.453 176.600 -0.013 0.000 0.988 130 E CA 1.729 58.115 56.400 -0.024 0.000 0.811 130 E CB -0.992 28.698 29.700 -0.015 0.000 0.746 130 E HN 0.777 nan 8.360 nan 0.000 0.466 131 D N -0.321 120.071 120.400 -0.014 0.000 2.323 131 D HA 0.030 4.670 4.640 -0.000 0.000 0.239 131 D C 0.080 176.380 176.300 0.000 0.000 1.129 131 D CA 0.284 54.281 54.000 -0.004 0.000 0.865 131 D CB -0.360 40.439 40.800 -0.003 0.000 0.913 131 D HN 0.441 nan 8.370 nan 0.000 0.517 132 K N -0.597 119.803 120.400 0.000 0.000 3.071 132 K HA -0.169 4.151 4.320 -0.000 0.000 0.265 132 K C -0.188 176.429 176.600 0.028 0.000 1.060 132 K CA 1.146 57.446 56.287 0.021 0.000 0.767 132 K CB -2.366 30.152 32.500 0.030 0.000 1.241 132 K HN 0.630 nan 8.250 nan 0.000 0.486 133 T N -4.210 110.348 114.554 0.008 0.000 2.907 133 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 133 T C -0.341 174.365 174.700 0.010 0.000 1.066 133 T CA -0.589 61.517 62.100 0.010 0.000 1.012 133 T CB 2.205 71.074 68.868 0.001 0.000 1.184 133 T HN 0.072 nan 8.240 nan 0.000 0.522 134 S N -0.803 114.923 115.700 0.043 0.000 2.537 134 S HA 0.468 4.938 4.470 -0.000 0.000 0.301 134 S C 0.563 175.219 174.600 0.092 0.000 1.092 134 S CA -0.937 57.365 58.200 0.170 0.000 1.048 134 S CB 0.993 64.278 63.200 0.142 0.000 1.053 134 S HN 0.640 nan 8.310 nan 0.000 0.501 135 R N 1.777 122.332 120.500 0.091 0.000 2.334 135 R HA 0.229 4.569 4.340 -0.000 0.000 0.216 135 R C -0.936 175.134 176.300 -0.384 0.000 0.905 135 R CA 0.221 56.186 56.100 -0.226 0.000 1.064 135 R CB -0.502 29.596 30.300 -0.336 0.000 1.046 135 R HN 0.504 nan 8.270 nan 0.000 0.508 136 F N -0.174 119.758 119.950 -0.030 0.000 2.469 136 F HA 0.402 4.929 4.527 -0.000 0.000 0.332 136 F C 0.490 176.259 175.800 -0.053 0.000 1.103 136 F CA -0.613 57.338 58.000 -0.081 0.000 0.979 136 F CB 1.961 40.856 39.000 -0.175 0.000 1.137 136 F HN -0.351 nan 8.300 nan 0.000 0.463 137 T N 1.772 116.433 114.554 0.179 0.000 2.886 137 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 137 T C -1.629 173.139 174.700 0.114 0.000 1.012 137 T CA -0.625 61.541 62.100 0.109 0.000 0.982 137 T CB 1.665 70.579 68.868 0.076 0.000 1.018 137 T HN 0.773 nan 8.240 nan 0.000 0.451 138 C N 3.564 122.940 119.300 0.127 0.000 2.642 138 C HA 0.561 5.021 4.460 -0.000 0.000 0.344 138 C C -0.300 174.831 174.990 0.234 0.000 1.110 138 C CA -0.660 58.466 59.018 0.181 0.000 1.298 138 C CB -0.233 27.622 27.740 0.192 0.000 1.827 138 C HN 1.075 nan 8.230 nan 0.000 0.467 139 K N 4.100 124.609 120.400 0.181 0.000 3.077 139 K HA -0.187 4.133 4.320 -0.000 0.000 0.264 139 K C 0.997 177.659 176.600 0.104 0.000 1.008 139 K CA 1.131 57.496 56.287 0.131 0.000 0.740 139 K CB -1.487 31.088 32.500 0.124 0.000 1.273 139 K HN 1.930 nan 8.250 nan 0.000 0.477 140 G N -0.728 108.126 108.800 0.090 0.000 2.168 140 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 140 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 140 G C -0.080 174.864 174.900 0.073 0.000 0.977 140 G CA 0.899 46.040 45.100 0.068 0.000 0.659 140 G HN 0.213 nan 8.290 nan 0.000 0.533 141 K N 0.169 120.629 120.400 0.101 0.000 2.328 141 K HA 0.563 4.883 4.320 -0.000 0.000 0.246 141 K C -2.748 173.896 176.600 0.074 0.000 0.955 141 K CA -2.164 54.179 56.287 0.095 0.000 0.817 141 K CB 2.112 34.695 32.500 0.139 0.000 1.208 141 K HN -0.053 nan 8.250 nan 0.000 0.432 142 P HA 0.139 nan 4.420 nan 0.000 0.271 142 P C -0.673 176.585 177.300 -0.070 0.000 1.218 142 P CA -0.400 62.676 63.100 -0.039 0.000 0.780 142 P CB 0.553 32.175 31.700 -0.130 0.000 0.901 143 V N 3.461 123.343 119.914 -0.052 0.000 2.540 143 V HA 0.285 4.405 4.120 -0.000 0.000 0.302 143 V C -0.324 175.754 176.094 -0.026 0.000 1.035 143 V CA -0.654 61.602 62.300 -0.072 0.000 0.873 143 V CB 0.837 32.591 31.823 -0.115 0.000 0.992 143 V HN 0.392 nan 8.190 nan 0.000 0.428 144 Y N 3.166 123.510 120.300 0.073 0.000 2.379 144 Y HA 0.280 4.830 4.550 -0.000 0.000 0.337 144 Y C 1.315 177.320 175.900 0.175 0.000 1.238 144 Y CA 0.061 58.255 58.100 0.156 0.000 1.405 144 Y CB 0.358 38.864 38.460 0.076 0.000 1.310 144 Y HN 0.582 nan 8.280 nan 0.000 0.569 145 H N 1.312 120.622 119.070 0.401 0.000 2.544 145 H HA 0.184 4.740 4.556 -0.000 0.000 0.365 145 H C -1.207 174.299 175.328 0.296 0.000 1.268 145 H CA -0.295 55.975 56.048 0.370 0.000 1.400 145 H CB 1.023 30.979 29.762 0.324 0.000 1.538 145 H HN 0.511 nan 8.280 nan 0.000 0.597 146 F N 0.556 120.642 119.950 0.228 0.000 2.536 146 F HA 0.175 4.702 4.527 -0.000 0.000 0.322 146 F C -0.227 175.697 175.800 0.208 0.000 1.144 146 F CA -1.052 57.008 58.000 0.100 0.000 0.924 146 F CB 0.362 39.361 39.000 -0.002 0.000 1.181 146 F HN 0.729 nan 8.300 nan 0.000 0.438 147 F N 4.866 124.348 119.950 -0.780 0.000 3.084 147 F HA -0.274 4.253 4.527 -0.000 0.000 0.286 147 F C 1.431 177.105 175.800 -0.209 0.000 0.855 147 F CA 0.885 58.467 58.000 -0.697 0.000 1.091 147 F CB -0.655 37.596 39.000 -1.248 0.000 1.177 147 F HN 1.135 nan 8.300 nan 0.000 0.542 148 G N -0.031 108.841 108.800 0.120 0.000 2.168 148 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.263 148 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.263 148 G C 0.688 175.687 174.900 0.166 0.000 0.977 148 G CA 1.362 46.539 45.100 0.129 0.000 0.659 148 G HN 0.986 nan 8.290 nan 0.000 0.533 149 T N -4.676 110.002 114.554 0.207 0.000 3.174 149 T HA 0.437 4.787 4.350 -0.000 0.000 0.252 149 T C 1.265 176.123 174.700 0.264 0.000 0.984 149 T CA 1.170 63.392 62.100 0.203 0.000 1.113 149 T CB 0.116 69.082 68.868 0.164 0.000 1.088 149 T HN 1.288 nan 8.240 nan 0.000 0.442 150 S N 2.222 118.095 115.700 0.287 0.000 3.405 150 S HA -0.152 4.318 4.470 -0.000 0.000 0.373 150 S C 0.992 175.694 174.600 0.169 0.000 0.939 150 S CA 0.801 59.138 58.200 0.227 0.000 1.295 150 S CB -1.876 61.474 63.200 0.250 0.000 0.919 150 S HN 1.059 nan 8.310 nan 0.000 0.535 151 T N -2.548 112.082 114.554 0.127 0.000 3.148 151 T HA 0.178 4.528 4.350 -0.000 0.000 0.253 151 T C 0.643 175.604 174.700 0.435 0.000 1.134 151 T CA 0.100 62.314 62.100 0.191 0.000 1.051 151 T CB -0.244 68.720 68.868 0.159 0.000 0.959 151 T HN 0.363 nan 8.240 nan 0.000 0.525 152 F N 2.345 122.443 119.950 0.246 0.000 2.701 152 F HA 0.553 5.080 4.527 -0.000 0.000 0.295 152 F C 0.954 176.884 175.800 0.218 0.000 1.165 152 F CA -1.603 56.630 58.000 0.388 0.000 1.399 152 F CB -0.906 38.352 39.000 0.429 0.000 0.996 152 F HN 0.194 nan 8.300 nan 0.000 0.513 153 S N -0.497 115.303 115.700 0.167 0.000 2.526 153 S HA 0.236 4.706 4.470 -0.000 0.000 0.293 153 S C 0.933 175.222 174.600 -0.520 0.000 1.092 153 S CA -0.472 57.667 58.200 -0.101 0.000 0.980 153 S CB 1.813 64.952 63.200 -0.102 0.000 1.048 153 S HN 0.357 nan 8.310 nan 0.000 0.483 154 Q N 2.092 121.359 119.800 -0.889 0.000 2.170 154 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 154 Q C -0.805 174.675 176.000 -0.866 0.000 0.976 154 Q CA 1.366 56.305 55.803 -1.439 0.000 0.858 154 Q CB 0.099 28.265 28.738 -0.953 0.000 0.907 154 Q HN 0.758 nan 8.270 nan 0.000 0.433 155 Y N -0.836 119.292 120.300 -0.287 0.000 2.364 155 Y HA 0.378 4.928 4.550 -0.000 0.000 0.340 155 Y C -0.069 175.860 175.900 0.049 0.000 0.975 155 Y CA -0.596 57.439 58.100 -0.108 0.000 1.089 155 Y CB 2.260 40.681 38.460 -0.065 0.000 1.192 155 Y HN -0.242 nan 8.280 nan 0.000 0.454 156 T N 2.136 116.798 114.554 0.179 0.000 2.901 156 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 156 T C -1.695 173.080 174.700 0.125 0.000 1.084 156 T CA -0.580 61.672 62.100 0.253 0.000 1.008 156 T CB 1.141 70.172 68.868 0.271 0.000 1.170 156 T HN 0.322 nan 8.240 nan 0.000 0.509 157 V N 3.604 123.558 119.914 0.067 0.000 2.487 157 V HA 0.739 4.859 4.120 -0.000 0.000 0.298 157 V C -0.056 176.091 176.094 0.089 0.000 1.028 157 V CA -0.659 61.663 62.300 0.036 0.000 0.860 157 V CB 1.279 33.072 31.823 -0.050 0.000 0.991 157 V HN 0.852 nan 8.190 nan 0.000 0.427 158 V N 1.744 121.694 119.914 0.061 0.000 3.001 158 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 158 V C 0.186 176.296 176.094 0.026 0.000 1.099 158 V CA -0.581 61.752 62.300 0.054 0.000 0.989 158 V CB 2.046 33.906 31.823 0.061 0.000 1.040 158 V HN 0.953 nan 8.190 nan 0.000 0.434 159 S N 1.002 116.712 115.700 0.018 0.000 2.584 159 S HA 0.124 4.594 4.470 -0.000 0.000 0.270 159 S C 0.755 175.377 174.600 0.035 0.000 1.346 159 S CA 0.515 58.730 58.200 0.025 0.000 1.018 159 S CB 0.860 64.070 63.200 0.016 0.000 0.899 159 S HN 1.210 nan 8.310 nan 0.000 0.542 160 D N 0.867 121.302 120.400 0.059 0.000 2.378 160 D HA -0.100 4.540 4.640 -0.000 0.000 0.227 160 D C 1.326 177.653 176.300 0.045 0.000 1.012 160 D CA 0.677 54.714 54.000 0.061 0.000 0.905 160 D CB -0.712 40.148 40.800 0.100 0.000 0.895 160 D HN 0.770 nan 8.370 nan 0.000 0.532 161 I N -3.979 116.609 120.570 0.030 0.000 3.928 161 I HA 0.348 4.518 4.170 -0.000 0.000 0.335 161 I C -0.158 175.960 176.117 0.002 0.000 1.325 161 I CA -0.486 60.824 61.300 0.017 0.000 1.107 161 I CB -0.259 37.749 38.000 0.014 0.000 1.014 161 I HN -0.290 nan 8.210 nan 0.000 0.400 162 N N 2.569 121.269 118.700 -0.001 0.000 2.467 162 N HA 0.454 5.194 4.740 -0.000 0.000 0.278 162 N C -0.728 174.765 175.510 -0.029 0.000 1.306 162 N CA -0.302 52.734 53.050 -0.023 0.000 0.905 162 N CB 0.884 39.371 38.487 -0.001 0.000 1.236 162 N HN 0.495 nan 8.380 nan 0.000 0.509 163 L N -4.083 117.126 121.223 -0.023 0.000 2.710 163 L HA 0.968 5.308 4.340 -0.000 0.000 0.260 163 L C -1.793 175.069 176.870 -0.012 0.000 0.993 163 L CA -1.375 53.453 54.840 -0.020 0.000 0.877 163 L CB 1.588 43.647 42.059 0.000 0.000 1.461 163 L HN -0.150 nan 8.230 nan 0.000 0.413 164 A N 1.696 124.510 122.820 -0.010 0.000 2.343 164 A HA 0.588 4.908 4.320 -0.000 0.000 0.316 164 A C -0.813 176.774 177.584 0.005 0.000 1.104 164 A CA -0.703 51.335 52.037 0.002 0.000 0.768 164 A CB 1.642 20.644 19.000 0.004 0.000 1.213 164 A HN 0.777 nan 8.150 nan 0.000 0.456 165 K N 2.887 123.293 120.400 0.009 0.000 2.322 165 K HA 0.484 4.804 4.320 -0.000 0.000 0.283 165 K C -0.355 176.250 176.600 0.009 0.000 1.042 165 K CA -0.095 56.197 56.287 0.009 0.000 0.958 165 K CB 0.221 32.727 32.500 0.010 0.000 0.984 165 K HN 0.724 nan 8.250 nan 0.000 0.473 166 I N -0.682 119.893 120.570 0.008 0.000 3.170 166 I HA 0.365 4.535 4.170 -0.000 0.000 0.312 166 I C -0.204 175.918 176.117 0.008 0.000 1.085 166 I CA -1.181 60.124 61.300 0.009 0.000 0.999 166 I CB 1.433 39.440 38.000 0.011 0.000 1.233 166 I HN 0.514 nan 8.210 nan 0.000 0.467 167 D N 2.314 122.718 120.400 0.007 0.000 2.583 167 D HA -0.097 4.543 4.640 -0.000 0.000 0.232 167 D C 0.552 176.854 176.300 0.004 0.000 1.128 167 D CA 0.513 54.514 54.000 0.003 0.000 0.859 167 D CB 0.873 41.673 40.800 0.000 0.000 1.169 167 D HN 0.540 nan 8.370 nan 0.000 0.481 168 D N 2.507 122.907 120.400 0.001 0.000 2.221 168 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 168 D C 0.751 177.051 176.300 0.000 0.000 0.982 168 D CA 0.934 54.934 54.000 0.001 0.000 0.857 168 D CB 0.153 40.952 40.800 -0.001 0.000 0.934 168 D HN 0.525 nan 8.370 nan 0.000 0.475 169 D N 0.376 120.774 120.400 -0.004 0.000 2.340 169 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 169 D C 0.612 176.912 176.300 0.001 0.000 1.039 169 D CA 0.033 54.029 54.000 -0.007 0.000 0.866 169 D CB 0.005 40.794 40.800 -0.019 0.000 0.913 169 D HN 0.040 nan 8.370 nan 0.000 0.523 170 A N 1.371 124.199 122.820 0.013 0.000 2.511 170 A HA 0.010 4.330 4.320 -0.000 0.000 0.242 170 A C 0.558 178.167 177.584 0.042 0.000 1.069 170 A CA -0.186 51.872 52.037 0.035 0.000 0.763 170 A CB 0.066 19.088 19.000 0.037 0.000 1.001 170 A HN -0.016 nan 8.150 nan 0.000 0.498 171 N N 2.513 121.257 118.700 0.074 0.000 2.415 171 N HA 0.159 4.898 4.740 -0.000 0.000 0.250 171 N C 0.711 176.252 175.510 0.052 0.000 1.127 171 N CA -0.095 52.997 53.050 0.069 0.000 0.945 171 N CB 0.011 38.562 38.487 0.106 0.000 1.196 171 N HN 0.591 nan 8.380 nan 0.000 0.499 172 L N 2.328 123.570 121.223 0.033 0.000 2.201 172 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 172 L C 1.515 178.397 176.870 0.020 0.000 1.105 172 L CA 0.971 55.825 54.840 0.023 0.000 0.775 172 L CB -0.137 41.936 42.059 0.023 0.000 0.913 172 L HN 0.584 nan 8.230 nan 0.000 0.440 173 E N -0.392 119.822 120.200 0.023 0.000 2.478 173 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 173 E C 1.808 178.405 176.600 -0.005 0.000 1.046 173 E CA 0.316 56.726 56.400 0.017 0.000 0.870 173 E CB 0.252 29.964 29.700 0.021 0.000 0.818 173 E HN 0.357 nan 8.360 nan 0.000 0.527 174 R N -0.317 120.168 120.500 -0.024 0.000 2.320 174 R HA 0.034 4.374 4.340 -0.000 0.000 0.193 174 R C 2.376 178.550 176.300 -0.209 0.000 0.885 174 R CA 0.794 56.825 56.100 -0.114 0.000 1.085 174 R CB -0.420 29.822 30.300 -0.096 0.000 1.253 174 R HN 0.150 nan 8.270 nan 0.000 0.636 175 V N 0.452 120.277 119.914 -0.148 0.000 2.913 175 V HA -0.170 3.950 4.120 -0.000 0.000 0.260 175 V C 2.486 178.535 176.094 -0.076 0.000 1.098 175 V CA 1.427 63.640 62.300 -0.145 0.000 1.121 175 V CB -1.626 30.169 31.823 -0.046 0.000 0.714 175 V HN 0.340 nan 8.190 nan 0.000 0.487 176 C N -0.044 119.232 119.300 -0.041 0.000 2.403 176 C HA -0.085 4.375 4.460 -0.000 0.000 0.282 176 C C 2.422 177.413 174.990 0.000 0.000 1.297 176 C CA 0.780 59.796 59.018 -0.002 0.000 1.785 176 C CB -1.987 25.766 27.740 0.021 0.000 1.963 176 C HN 0.572 nan 8.230 nan 0.000 0.507 177 L N 0.517 121.717 121.223 -0.038 0.000 2.191 177 L HA -0.051 4.288 4.340 -0.000 0.000 0.212 177 L C 2.704 179.600 176.870 0.044 0.000 1.103 177 L CA 1.122 55.955 54.840 -0.011 0.000 0.769 177 L CB -0.481 41.537 42.059 -0.068 0.000 0.908 177 L HN 0.385 nan 8.230 nan 0.000 0.438 178 L N -0.565 120.662 121.223 0.008 0.000 2.465 178 L HA -0.034 4.306 4.340 -0.000 0.000 0.224 178 L C 2.499 179.478 176.870 0.182 0.000 1.145 178 L CA 0.651 55.530 54.840 0.065 0.000 0.834 178 L CB -0.914 41.137 42.059 -0.012 0.000 0.944 178 L HN 0.280 nan 8.230 nan 0.000 0.451 179 G N -1.420 107.474 108.800 0.156 0.000 2.471 179 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 179 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 179 G C 1.293 176.408 174.900 0.358 0.000 1.125 179 G CA 0.977 46.188 45.100 0.184 0.000 0.775 179 G HN 0.489 nan 8.290 nan 0.000 0.548 180 C N -2.698 116.828 119.300 0.376 0.000 3.343 180 C HA 0.426 4.886 4.460 -0.000 0.000 0.357 180 C C 2.876 178.044 174.990 0.297 0.000 1.965 180 C CA 1.445 60.767 59.018 0.507 0.000 1.798 180 C CB -0.517 27.467 27.740 0.407 0.000 2.074 180 C HN 0.361 nan 8.230 nan 0.000 0.575 181 G N 0.522 109.434 108.800 0.187 0.000 2.480 181 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 181 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 181 G C 1.348 176.304 174.900 0.092 0.000 1.200 181 G CA 1.533 46.714 45.100 0.134 0.000 0.782 181 G HN 0.595 nan 8.290 nan 0.000 0.554 182 F N 2.120 122.050 119.950 -0.033 0.000 2.075 182 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 182 F C 2.976 178.714 175.800 -0.103 0.000 1.113 182 F CA 1.993 59.924 58.000 -0.114 0.000 1.218 182 F CB -0.335 38.520 39.000 -0.243 0.000 0.984 182 F HN 0.160 nan 8.300 nan 0.000 0.472 183 S N -0.308 115.331 115.700 -0.103 0.000 2.383 183 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 183 S C 1.928 176.448 174.600 -0.132 0.000 1.030 183 S CA 1.775 59.845 58.200 -0.216 0.000 1.002 183 S CB -0.783 62.134 63.200 -0.472 0.000 0.829 183 S HN 0.503 nan 8.310 nan 0.000 0.467 184 T N 1.530 115.998 114.554 -0.143 0.000 2.701 184 T HA -0.026 4.323 4.350 -0.000 0.000 0.263 184 T C 2.116 176.757 174.700 -0.097 0.000 1.040 184 T CA 1.389 63.438 62.100 -0.084 0.000 1.147 184 T CB -0.885 68.019 68.868 0.059 0.000 0.865 184 T HN 0.544 nan 8.240 nan 0.000 0.426 185 G N -0.257 108.478 108.800 -0.108 0.000 2.404 185 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 185 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 185 G C 1.422 176.224 174.900 -0.163 0.000 1.174 185 G CA 0.605 45.640 45.100 -0.109 0.000 0.780 185 G HN 0.478 nan 8.290 nan 0.000 0.537 186 Y N 1.919 121.928 120.300 -0.484 0.000 2.145 186 Y HA -0.048 4.502 4.550 -0.000 0.000 0.286 186 Y C 2.827 178.586 175.900 -0.234 0.000 1.145 186 Y CA 1.709 59.516 58.100 -0.488 0.000 1.148 186 Y CB -0.575 37.255 38.460 -1.051 0.000 0.981 186 Y HN 0.129 nan 8.280 nan 0.000 0.507 187 G N -0.587 108.175 108.800 -0.063 0.000 2.408 187 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 187 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 187 G C 1.835 176.452 174.900 -0.472 0.000 1.150 187 G CA 0.879 45.710 45.100 -0.449 0.000 0.776 187 G HN 0.599 nan 8.290 nan 0.000 0.542 188 A N 1.244 123.890 122.820 -0.290 0.000 1.908 188 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 188 A C 2.809 180.259 177.584 -0.224 0.000 1.181 188 A CA 2.381 54.291 52.037 -0.211 0.000 0.627 188 A CB -0.779 18.158 19.000 -0.104 0.000 0.818 188 A HN 0.760 nan 8.150 nan 0.000 0.445 189 A N -0.382 122.290 122.820 -0.247 0.000 1.873 189 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 189 A C 2.134 179.514 177.584 -0.339 0.000 1.186 189 A CA 1.539 53.414 52.037 -0.270 0.000 0.616 189 A CB -0.498 18.349 19.000 -0.254 0.000 0.823 189 A HN 0.492 nan 8.150 nan 0.000 0.442 190 I N -0.514 119.819 120.570 -0.395 0.000 2.400 190 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 190 I C 1.948 177.853 176.117 -0.355 0.000 1.109 190 I CA 0.948 62.019 61.300 -0.383 0.000 1.425 190 I CB -0.220 37.527 38.000 -0.422 0.000 1.094 190 I HN 0.271 nan 8.210 nan 0.000 0.425 191 N N 0.533 118.973 118.700 -0.433 0.000 2.436 191 N HA 0.007 4.747 4.740 -0.000 0.000 0.178 191 N C 1.397 176.752 175.510 -0.259 0.000 1.026 191 N CA 0.934 53.748 53.050 -0.394 0.000 0.880 191 N CB -0.228 37.895 38.487 -0.606 0.000 1.061 191 N HN 0.343 nan 8.380 nan 0.000 0.434 192 N N 0.911 119.467 118.700 -0.239 0.000 2.322 192 N HA 0.140 4.880 4.740 -0.000 0.000 0.186 192 N C 1.747 177.204 175.510 -0.088 0.000 1.037 192 N CA 0.882 53.848 53.050 -0.140 0.000 0.869 192 N CB -0.080 38.336 38.487 -0.119 0.000 1.036 192 N HN 0.085 nan 8.380 nan 0.000 0.439 193 A N 1.172 123.933 122.820 -0.097 0.000 1.930 193 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 193 A C 0.467 178.024 177.584 -0.045 0.000 1.175 193 A CA 1.042 53.068 52.037 -0.020 0.000 0.627 193 A CB -0.318 18.647 19.000 -0.058 0.000 0.815 193 A HN 0.294 nan 8.150 nan 0.000 0.443 194 K N -1.000 119.286 120.400 -0.190 0.000 3.244 194 K HA -0.113 4.207 4.320 -0.000 0.000 0.270 194 K C -0.496 175.846 176.600 -0.431 0.000 1.016 194 K CA 0.330 56.491 56.287 -0.211 0.000 0.754 194 K CB -2.196 30.264 32.500 -0.066 0.000 1.326 194 K HN 0.274 nan 8.250 nan 0.000 0.465 195 V N 1.581 121.038 119.914 -0.761 0.000 2.644 195 V HA -0.063 4.057 4.120 -0.000 0.000 0.305 195 V C 1.306 177.062 176.094 -0.563 0.000 1.053 195 V CA 0.970 62.553 62.300 -1.196 0.000 1.186 195 V CB 0.782 32.134 31.823 -0.785 0.000 0.895 195 V HN 0.502 nan 8.190 nan 0.000 0.490 196 T N 4.186 118.512 114.554 -0.380 0.000 2.945 196 T HA 0.563 4.913 4.350 -0.000 0.000 0.286 196 T C -2.802 171.872 174.700 -0.043 0.000 1.025 196 T CA -2.495 59.556 62.100 -0.082 0.000 1.039 196 T CB 1.736 70.653 68.868 0.082 0.000 1.068 196 T HN 0.422 nan 8.240 nan 0.000 0.497 197 P HA 0.288 nan 4.420 nan 0.000 0.264 197 P C 1.138 178.444 177.300 0.011 0.000 1.193 197 P CA 1.070 64.161 63.100 -0.014 0.000 0.763 197 P CB 0.177 31.868 31.700 -0.015 0.000 0.810 198 G N 1.762 110.573 108.800 0.018 0.000 2.176 198 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 198 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 198 G C 0.416 175.354 174.900 0.063 0.000 0.979 198 G CA 0.322 45.440 45.100 0.031 0.000 0.641 198 G HN 0.790 nan 8.290 nan 0.000 0.530 199 S N -0.084 115.676 115.700 0.099 0.000 2.645 199 S HA 0.701 5.171 4.470 -0.000 0.000 0.266 199 S C 0.316 175.015 174.600 0.165 0.000 1.258 199 S CA 0.636 58.951 58.200 0.192 0.000 0.990 199 S CB 1.627 65.062 63.200 0.392 0.000 0.967 199 S HN 1.556 nan 8.310 nan 0.000 0.556 200 T N -1.310 113.364 114.554 0.201 0.000 2.824 200 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 200 T C -0.379 174.439 174.700 0.195 0.000 0.995 200 T CA -0.799 61.389 62.100 0.146 0.000 1.009 200 T CB 0.014 68.944 68.868 0.103 0.000 0.955 200 T HN 0.738 nan 8.240 nan 0.000 0.452 201 C N 2.319 121.697 119.300 0.130 0.000 2.634 201 C HA 0.940 5.400 4.460 -0.000 0.000 0.313 201 C C 0.350 175.373 174.990 0.054 0.000 1.198 201 C CA -0.803 58.296 59.018 0.135 0.000 1.605 201 C CB 1.002 28.797 27.740 0.092 0.000 2.196 201 C HN 1.220 nan 8.230 nan 0.000 0.486 202 A N 1.906 124.763 122.820 0.063 0.000 2.343 202 A HA 0.808 5.128 4.320 -0.000 0.000 0.316 202 A C -1.080 176.498 177.584 -0.009 0.000 1.104 202 A CA -0.298 51.714 52.037 -0.041 0.000 0.768 202 A CB 0.846 19.820 19.000 -0.042 0.000 1.213 202 A HN 0.745 nan 8.150 nan 0.000 0.456 203 V N 2.982 122.825 119.914 -0.118 0.000 2.378 203 V HA 0.378 4.498 4.120 -0.000 0.000 0.288 203 V C -1.137 174.892 176.094 -0.109 0.000 1.016 203 V CA -0.231 62.061 62.300 -0.014 0.000 0.840 203 V CB 0.724 32.551 31.823 0.006 0.000 0.994 203 V HN 0.715 nan 8.190 nan 0.000 0.431 204 F N 3.005 122.989 119.950 0.057 0.000 2.404 204 F HA 0.700 5.227 4.527 -0.000 0.000 0.358 204 F C 0.951 176.789 175.800 0.063 0.000 1.120 204 F CA 0.060 58.097 58.000 0.063 0.000 1.144 204 F CB 1.420 40.457 39.000 0.062 0.000 1.133 204 F HN 0.757 nan 8.300 nan 0.000 0.495 205 G N 4.169 113.083 108.800 0.189 0.000 3.409 205 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 205 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 205 G C -0.944 174.022 174.900 0.111 0.000 1.017 205 G CA -1.073 44.110 45.100 0.138 0.000 0.854 205 G HN 0.709 nan 8.290 nan 0.000 0.508 206 L N 3.066 124.354 121.223 0.108 0.000 3.030 206 L HA 0.498 4.838 4.340 -0.000 0.000 0.252 206 L C 1.465 178.389 176.870 0.091 0.000 1.316 206 L CA 0.067 54.971 54.840 0.106 0.000 0.975 206 L CB 0.184 42.329 42.059 0.143 0.000 1.357 206 L HN 0.783 nan 8.230 nan 0.000 0.534 207 G N -0.630 108.221 108.800 0.086 0.000 2.695 207 G HA2 0.380 4.340 3.960 -0.000 0.000 0.213 207 G HA3 0.380 4.340 3.960 -0.000 0.000 0.213 207 G C 1.007 175.958 174.900 0.086 0.000 1.406 207 G CA 0.290 45.440 45.100 0.084 0.000 1.049 207 G HN 0.261 nan 8.290 nan 0.000 0.573 208 G N -0.929 107.923 108.800 0.087 0.000 2.459 208 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 208 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 208 G C 1.681 176.634 174.900 0.088 0.000 1.183 208 G CA 1.659 46.812 45.100 0.090 0.000 0.776 208 G HN 0.410 nan 8.290 nan 0.000 0.552 209 V N 1.447 121.411 119.914 0.082 0.000 2.307 209 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 209 V C 3.137 179.261 176.094 0.050 0.000 1.045 209 V CA 2.058 64.395 62.300 0.062 0.000 1.024 209 V CB -1.116 30.753 31.823 0.078 0.000 0.651 209 V HN 0.448 nan 8.190 nan 0.000 0.449 210 G N -0.363 108.478 108.800 0.069 0.000 2.402 210 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 210 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 210 G C 1.593 176.531 174.900 0.064 0.000 1.162 210 G CA 0.699 45.840 45.100 0.068 0.000 0.777 210 G HN 0.452 nan 8.290 nan 0.000 0.539 211 L N 0.905 122.175 121.223 0.079 0.000 2.131 211 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 211 L C 3.094 180.024 176.870 0.099 0.000 1.092 211 L CA 1.072 55.967 54.840 0.092 0.000 0.759 211 L CB -0.240 41.881 42.059 0.103 0.000 0.903 211 L HN 0.181 nan 8.230 nan 0.000 0.435 212 S N -0.100 115.644 115.700 0.074 0.000 2.387 212 S HA -0.069 4.401 4.470 -0.000 0.000 0.226 212 S C 2.218 176.803 174.600 -0.025 0.000 1.026 212 S CA 0.957 59.161 58.200 0.005 0.000 0.972 212 S CB -0.149 62.953 63.200 -0.162 0.000 0.814 212 S HN 0.482 nan 8.310 nan 0.000 0.477 213 A N 1.389 124.197 122.820 -0.020 0.000 1.902 213 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 213 A C 2.312 179.893 177.584 -0.005 0.000 1.181 213 A CA 1.409 53.428 52.037 -0.031 0.000 0.623 213 A CB -0.936 18.058 19.000 -0.011 0.000 0.818 213 A HN 0.329 nan 8.150 nan 0.000 0.443 214 V N 0.131 120.064 119.914 0.032 0.000 2.287 214 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 214 V C 2.667 178.804 176.094 0.071 0.000 1.053 214 V CA 2.396 64.721 62.300 0.041 0.000 1.027 214 V CB -0.754 31.102 31.823 0.055 0.000 0.646 214 V HN 0.592 nan 8.190 nan 0.000 0.447 215 M N 0.071 119.751 119.600 0.133 0.000 2.149 215 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 215 M C 2.255 178.699 176.300 0.240 0.000 1.064 215 M CA 2.142 57.583 55.300 0.235 0.000 1.102 215 M CB -0.919 31.895 32.600 0.356 0.000 1.369 215 M HN 0.518 nan 8.290 nan 0.000 0.408 216 G N -0.437 108.423 108.800 0.099 0.000 2.404 216 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 216 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 216 G C 1.514 176.299 174.900 -0.191 0.000 1.174 216 G CA 0.864 45.819 45.100 -0.243 0.000 0.780 216 G HN 0.466 nan 8.290 nan 0.000 0.537 217 C N 0.201 119.430 119.300 -0.117 0.000 2.413 217 C HA 0.015 4.475 4.460 -0.000 0.000 0.276 217 C C 2.723 177.674 174.990 -0.065 0.000 1.248 217 C CA 1.213 60.163 59.018 -0.113 0.000 1.742 217 C CB -0.635 27.063 27.740 -0.070 0.000 2.017 217 C HN 0.551 nan 8.230 nan 0.000 0.481 218 K N 1.180 121.576 120.400 -0.007 0.000 2.026 218 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 218 K C 2.164 178.781 176.600 0.029 0.000 1.048 218 K CA 1.651 57.953 56.287 0.025 0.000 0.929 218 K CB -0.344 32.197 32.500 0.067 0.000 0.713 218 K HN 0.398 nan 8.250 nan 0.000 0.439 219 A N 0.913 123.763 122.820 0.050 0.000 1.978 219 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 219 A C 2.193 179.767 177.584 -0.017 0.000 1.170 219 A CA 1.847 53.921 52.037 0.061 0.000 0.636 219 A CB -0.632 18.442 19.000 0.123 0.000 0.810 219 A HN 0.491 nan 8.150 nan 0.000 0.448 220 A N -2.046 120.722 122.820 -0.087 0.000 2.167 220 A HA 0.390 4.710 4.320 -0.000 0.000 0.214 220 A C 1.775 179.310 177.584 -0.082 0.000 1.151 220 A CA 1.338 53.305 52.037 -0.117 0.000 0.735 220 A CB -0.762 18.113 19.000 -0.208 0.000 0.802 220 A HN 1.898 nan 8.150 nan 0.000 0.467 221 G N -2.220 106.552 108.800 -0.047 0.000 2.148 221 G HA2 0.168 4.128 3.960 -0.000 0.000 0.203 221 G HA3 0.168 4.128 3.960 -0.000 0.000 0.203 221 G C 0.362 175.250 174.900 -0.019 0.000 0.993 221 G CA 0.098 45.184 45.100 -0.024 0.000 0.661 221 G HN 1.545 nan 8.290 nan 0.000 0.518 222 A N 0.557 123.359 122.820 -0.030 0.000 2.540 222 A HA 0.591 4.911 4.320 -0.000 0.000 0.239 222 A C 1.664 179.255 177.584 0.013 0.000 1.061 222 A CA 1.414 53.448 52.037 -0.005 0.000 0.758 222 A CB 0.308 19.299 19.000 -0.014 0.000 0.991 222 A HN 1.740 nan 8.150 nan 0.000 0.502 223 S N 1.805 117.522 115.700 0.028 0.000 2.486 223 S HA 0.168 4.638 4.470 -0.000 0.000 0.220 223 S C 0.775 175.389 174.600 0.022 0.000 1.011 223 S CA 0.336 58.551 58.200 0.024 0.000 0.921 223 S CB 0.063 63.280 63.200 0.027 0.000 0.785 223 S HN 0.783 nan 8.310 nan 0.000 0.517 224 R N 0.170 120.687 120.500 0.029 0.000 2.564 224 R HA 0.653 4.993 4.340 -0.000 0.000 0.284 224 R C -2.077 174.232 176.300 0.015 0.000 1.031 224 R CA -0.615 55.495 56.100 0.017 0.000 0.904 224 R CB 1.342 31.654 30.300 0.020 0.000 1.199 224 R HN 0.308 nan 8.270 nan 0.000 0.443 225 I N 6.348 126.914 120.570 -0.006 0.000 2.468 225 I HA 0.331 4.501 4.170 -0.000 0.000 0.284 225 I C -0.519 175.565 176.117 -0.053 0.000 1.038 225 I CA -0.626 60.664 61.300 -0.017 0.000 1.083 225 I CB 1.985 39.980 38.000 -0.009 0.000 1.223 225 I HN 0.479 nan 8.210 nan 0.000 0.443 226 I N 5.438 125.962 120.570 -0.077 0.000 2.304 226 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 226 I C 0.877 176.881 176.117 -0.188 0.000 1.018 226 I CA -0.231 60.984 61.300 -0.141 0.000 1.260 226 I CB 1.295 39.207 38.000 -0.146 0.000 1.390 226 I HN 0.597 nan 8.210 nan 0.000 0.475 227 G N 6.953 115.630 108.800 -0.206 0.000 2.338 227 G HA2 0.669 4.629 3.960 -0.000 0.000 0.298 227 G HA3 0.669 4.629 3.960 -0.000 0.000 0.298 227 G C -0.755 173.996 174.900 -0.247 0.000 1.140 227 G CA -0.301 44.688 45.100 -0.185 0.000 0.860 227 G HN 0.428 nan 8.290 nan 0.000 0.470 228 I N 2.001 122.444 120.570 -0.211 0.000 2.436 228 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 228 I C -0.585 175.595 176.117 0.105 0.000 1.010 228 I CA -0.505 60.708 61.300 -0.144 0.000 1.098 228 I CB 2.276 39.983 38.000 -0.488 0.000 1.266 228 I HN 0.302 nan 8.210 nan 0.000 0.434 229 D N 4.403 124.978 120.400 0.292 0.000 2.736 229 D HA 0.357 4.997 4.640 -0.000 0.000 0.223 229 D C 0.632 177.030 176.300 0.164 0.000 1.231 229 D CA -0.438 53.693 54.000 0.220 0.000 0.818 229 D CB 2.312 43.225 40.800 0.189 0.000 1.587 229 D HN 0.516 nan 8.370 nan 0.000 0.463 230 I N -0.184 120.441 120.570 0.093 0.000 3.001 230 I HA 0.118 4.288 4.170 -0.000 0.000 0.268 230 I C 0.537 176.642 176.117 -0.020 0.000 1.267 230 I CA 0.340 61.672 61.300 0.052 0.000 1.472 230 I CB -0.118 37.913 38.000 0.051 0.000 1.089 230 I HN -0.036 nan 8.210 nan 0.000 0.468 231 N N 1.198 119.854 118.700 -0.073 0.000 2.546 231 N HA 0.214 4.954 4.740 -0.000 0.000 0.238 231 N C 0.390 175.644 175.510 -0.426 0.000 0.984 231 N CA -0.181 52.771 53.050 -0.163 0.000 0.935 231 N CB 1.279 39.707 38.487 -0.097 0.000 1.122 231 N HN 0.009 nan 8.380 nan 0.000 0.510 232 S N 2.071 117.437 115.700 -0.555 0.000 2.481 232 S HA -0.034 4.435 4.470 -0.000 0.000 0.231 232 S C 1.303 175.390 174.600 -0.854 0.000 0.996 232 S CA 0.397 57.889 58.200 -1.180 0.000 0.942 232 S CB 0.052 62.919 63.200 -0.554 0.000 0.768 232 S HN 0.622 nan 8.310 nan 0.000 0.520 233 E N 1.293 121.248 120.200 -0.409 0.000 2.209 233 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 233 E C 1.373 177.876 176.600 -0.161 0.000 0.993 233 E CA 0.696 56.970 56.400 -0.210 0.000 0.819 233 E CB -0.038 29.593 29.700 -0.116 0.000 0.745 233 E HN 0.343 nan 8.360 nan 0.000 0.477 234 K N 0.182 120.449 120.400 -0.222 0.000 2.504 234 K HA -0.031 4.288 4.320 -0.000 0.000 0.195 234 K C 1.597 178.270 176.600 0.123 0.000 1.036 234 K CA 0.352 56.611 56.287 -0.046 0.000 0.984 234 K CB -0.148 32.344 32.500 -0.012 0.000 0.788 234 K HN 0.129 nan 8.250 nan 0.000 0.488 235 F N 0.505 120.463 119.950 0.014 0.000 2.259 235 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 235 F C 2.303 178.111 175.800 0.012 0.000 1.088 235 F CA -0.047 57.959 58.000 0.009 0.000 1.358 235 F CB -1.275 37.728 39.000 0.004 0.000 1.040 235 F HN -0.276 nan 8.300 nan 0.000 0.505 236 V N 0.337 120.361 119.914 0.183 0.000 2.295 236 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 236 V C 2.533 178.682 176.094 0.091 0.000 1.049 236 V CA 1.684 64.050 62.300 0.110 0.000 1.024 236 V CB -0.533 31.331 31.823 0.068 0.000 0.648 236 V HN 0.214 nan 8.190 nan 0.000 0.447 237 K N 0.083 120.535 120.400 0.087 0.000 2.057 237 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 237 K C 2.337 178.990 176.600 0.089 0.000 1.049 237 K CA 1.506 57.840 56.287 0.078 0.000 0.931 237 K CB -0.567 31.976 32.500 0.071 0.000 0.714 237 K HN 0.468 nan 8.250 nan 0.000 0.440 238 A N 2.023 124.909 122.820 0.111 0.000 1.883 238 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 238 A C 2.085 179.710 177.584 0.068 0.000 1.186 238 A CA 1.791 53.887 52.037 0.098 0.000 0.624 238 A CB -0.377 18.696 19.000 0.121 0.000 0.822 238 A HN 0.253 nan 8.150 nan 0.000 0.444 239 K N -0.479 119.960 120.400 0.065 0.000 2.026 239 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 239 K C 2.287 178.914 176.600 0.045 0.000 1.048 239 K CA 1.145 57.457 56.287 0.041 0.000 0.929 239 K CB -0.348 32.176 32.500 0.039 0.000 0.713 239 K HN 0.444 nan 8.250 nan 0.000 0.439 240 A N 1.026 123.878 122.820 0.054 0.000 1.978 240 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 240 A C 1.896 179.516 177.584 0.060 0.000 1.170 240 A CA 1.294 53.362 52.037 0.051 0.000 0.636 240 A CB -0.432 18.598 19.000 0.051 0.000 0.810 240 A HN 0.200 nan 8.150 nan 0.000 0.448 241 L N -2.101 119.165 121.223 0.070 0.000 2.592 241 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 241 L C 1.576 178.495 176.870 0.082 0.000 1.127 241 L CA 0.589 55.481 54.840 0.088 0.000 0.884 241 L CB 0.251 42.373 42.059 0.105 0.000 1.065 241 L HN 0.576 nan 8.230 nan 0.000 0.457 242 G N -0.742 108.094 108.800 0.059 0.000 2.425 242 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.177 242 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.177 242 G C 0.350 175.264 174.900 0.024 0.000 0.999 242 G CA -0.220 44.907 45.100 0.046 0.000 0.723 242 G HN 0.284 nan 8.290 nan 0.000 0.491 243 A N 1.256 124.086 122.820 0.016 0.000 2.524 243 A HA 0.562 4.882 4.320 -0.000 0.000 0.250 243 A C 1.622 179.191 177.584 -0.026 0.000 1.078 243 A CA 1.596 53.624 52.037 -0.016 0.000 0.761 243 A CB 0.233 19.214 19.000 -0.032 0.000 1.012 243 A HN 1.271 nan 8.150 nan 0.000 0.500 244 T N -0.514 114.019 114.554 -0.035 0.000 3.054 244 T HA 0.201 4.551 4.350 -0.000 0.000 0.259 244 T C -0.023 174.640 174.700 -0.062 0.000 1.092 244 T CA 1.056 63.136 62.100 -0.034 0.000 1.121 244 T CB -0.288 68.567 68.868 -0.021 0.000 0.912 244 T HN 0.641 nan 8.240 nan 0.000 0.489 245 D N -0.721 119.618 120.400 -0.100 0.000 2.756 245 D HA 0.628 5.268 4.640 -0.000 0.000 0.226 245 D C -1.530 174.615 176.300 -0.259 0.000 1.186 245 D CA -0.479 53.432 54.000 -0.150 0.000 0.845 245 D CB 1.828 42.554 40.800 -0.124 0.000 1.610 245 D HN 0.179 nan 8.370 nan 0.000 0.465 246 C N 1.497 120.555 119.300 -0.405 0.000 2.609 246 C HA 0.695 5.155 4.460 -0.000 0.000 0.313 246 C C -1.125 173.391 174.990 -0.790 0.000 1.175 246 C CA -0.643 57.886 59.018 -0.815 0.000 1.434 246 C CB 0.468 27.357 27.740 -1.417 0.000 2.005 246 C HN 0.472 nan 8.230 nan 0.000 0.471 247 L N 3.345 124.185 121.223 -0.638 0.000 2.408 247 L HA 0.531 4.871 4.340 -0.000 0.000 0.268 247 L C -0.604 176.315 176.870 0.082 0.000 0.986 247 L CA -0.374 54.333 54.840 -0.222 0.000 0.820 247 L CB 1.642 43.618 42.059 -0.138 0.000 1.303 247 L HN 0.591 nan 8.230 nan 0.000 0.411 248 N N 3.079 121.931 118.700 0.254 0.000 2.424 248 N HA 0.340 5.080 4.740 -0.000 0.000 0.271 248 N C -2.089 173.505 175.510 0.141 0.000 0.985 248 N CA -2.002 51.213 53.050 0.275 0.000 0.921 248 N CB 2.326 40.974 38.487 0.268 0.000 1.149 248 N HN 0.226 nan 8.380 nan 0.000 0.492 249 P HA -0.050 nan 4.420 nan 0.000 0.219 249 P C 0.700 178.046 177.300 0.076 0.000 1.146 249 P CA 1.197 64.357 63.100 0.099 0.000 0.808 249 P CB 0.347 32.117 31.700 0.117 0.000 0.779 250 R N -0.744 119.800 120.500 0.073 0.000 2.280 250 R HA -0.045 4.295 4.340 -0.000 0.000 0.207 250 R C 1.188 177.518 176.300 0.050 0.000 1.043 250 R CA 0.761 56.894 56.100 0.054 0.000 1.006 250 R CB -0.520 29.807 30.300 0.045 0.000 0.885 250 R HN 0.222 nan 8.270 nan 0.000 0.467 251 D N 0.210 120.646 120.400 0.060 0.000 2.269 251 D HA 0.040 4.680 4.640 -0.000 0.000 0.208 251 D C 0.389 176.713 176.300 0.041 0.000 0.963 251 D CA 1.007 55.039 54.000 0.053 0.000 0.864 251 D CB 0.348 41.188 40.800 0.068 0.000 0.936 251 D HN 0.117 nan 8.370 nan 0.000 0.505 252 L N -2.280 118.966 121.223 0.039 0.000 2.393 252 L HA 0.383 4.723 4.340 -0.000 0.000 0.260 252 L C 1.584 178.472 176.870 0.029 0.000 1.002 252 L CA -0.818 54.040 54.840 0.031 0.000 0.818 252 L CB 1.703 43.779 42.059 0.028 0.000 1.369 252 L HN -0.051 nan 8.230 nan 0.000 0.412 253 H N 1.266 120.350 119.070 0.024 0.000 2.423 253 H HA 0.006 4.562 4.556 -0.000 0.000 0.297 253 H C 1.099 176.440 175.328 0.021 0.000 1.075 253 H CA 1.328 57.389 56.048 0.021 0.000 1.342 253 H CB 0.014 29.786 29.762 0.017 0.000 1.395 253 H HN 0.522 nan 8.280 nan 0.000 0.530 254 K N 1.938 122.351 120.400 0.021 0.000 2.447 254 K HA 0.084 4.404 4.320 -0.000 0.000 0.281 254 K C -2.641 173.976 176.600 0.028 0.000 1.031 254 K CA -1.617 54.683 56.287 0.021 0.000 1.019 254 K CB 0.329 32.840 32.500 0.019 0.000 0.918 254 K HN 0.223 nan 8.250 nan 0.000 0.476 255 P HA -0.109 nan 4.420 nan 0.000 0.264 255 P C 0.559 177.889 177.300 0.051 0.000 1.183 255 P CA -0.035 63.086 63.100 0.036 0.000 0.763 255 P CB 0.428 32.143 31.700 0.024 0.000 0.807 256 I N 3.254 123.870 120.570 0.077 0.000 2.264 256 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 256 I C 2.134 178.319 176.117 0.114 0.000 1.111 256 I CA 1.682 63.044 61.300 0.103 0.000 1.382 256 I CB -0.627 37.471 38.000 0.162 0.000 1.060 256 I HN 0.405 nan 8.210 nan 0.000 0.418 257 Q N 0.180 120.052 119.800 0.120 0.000 2.135 257 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 257 Q C 1.832 177.865 176.000 0.054 0.000 0.981 257 Q CA 2.059 57.925 55.803 0.104 0.000 0.856 257 Q CB -0.918 27.857 28.738 0.061 0.000 0.902 257 Q HN 0.640 nan 8.270 nan 0.000 0.425 258 E N 0.677 120.899 120.200 0.037 0.000 2.152 258 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 258 E C 2.252 178.863 176.600 0.018 0.000 0.983 258 E CA 1.004 57.416 56.400 0.020 0.000 0.818 258 E CB 0.113 29.822 29.700 0.015 0.000 0.758 258 E HN 0.155 nan 8.360 nan 0.000 0.467 259 V N 1.507 121.435 119.914 0.024 0.000 2.343 259 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 259 V C 2.199 178.297 176.094 0.006 0.000 1.051 259 V CA 1.504 63.812 62.300 0.014 0.000 1.036 259 V CB -0.354 31.478 31.823 0.016 0.000 0.654 259 V HN 0.262 nan 8.190 nan 0.000 0.451 260 I N -0.525 120.055 120.570 0.016 0.000 2.252 260 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 260 I C 2.275 178.394 176.117 0.004 0.000 1.102 260 I CA 1.635 62.940 61.300 0.007 0.000 1.385 260 I CB -0.286 37.734 38.000 0.033 0.000 1.064 260 I HN 0.219 nan 8.210 nan 0.000 0.414 261 I N 0.695 121.269 120.570 0.007 0.000 2.208 261 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 261 I C 2.450 178.562 176.117 -0.010 0.000 1.097 261 I CA 1.595 62.891 61.300 -0.008 0.000 1.363 261 I CB -0.339 37.654 38.000 -0.013 0.000 1.051 261 I HN 0.242 nan 8.210 nan 0.000 0.413 262 E N 0.302 120.500 120.200 -0.005 0.000 2.072 262 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 262 E C 2.134 178.731 176.600 -0.005 0.000 0.985 262 E CA 0.999 57.396 56.400 -0.004 0.000 0.801 262 E CB -0.150 29.549 29.700 -0.001 0.000 0.750 262 E HN 0.277 nan 8.360 nan 0.000 0.452 263 L N 1.012 122.231 121.223 -0.007 0.000 2.083 263 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 263 L C 2.319 179.185 176.870 -0.006 0.000 1.083 263 L CA 2.054 56.888 54.840 -0.010 0.000 0.752 263 L CB -0.399 41.649 42.059 -0.019 0.000 0.899 263 L HN 0.184 nan 8.230 nan 0.000 0.433 264 T N -5.116 109.435 114.554 -0.005 0.000 3.086 264 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 264 T C 0.731 175.433 174.700 0.003 0.000 1.074 264 T CA -0.092 62.009 62.100 0.002 0.000 0.988 264 T CB -0.190 68.679 68.868 0.002 0.000 0.988 264 T HN 0.206 nan 8.240 nan 0.000 0.530 265 K N 0.831 121.229 120.400 -0.003 0.000 3.257 265 K HA -0.103 4.216 4.320 -0.000 0.000 0.270 265 K C 0.951 177.541 176.600 -0.017 0.000 0.984 265 K CA 0.631 56.915 56.287 -0.005 0.000 0.739 265 K CB -1.718 30.785 32.500 0.005 0.000 1.351 265 K HN 0.812 nan 8.250 nan 0.000 0.463 266 G N -1.805 106.975 108.800 -0.033 0.000 2.425 266 G HA2 0.286 4.246 3.960 -0.000 0.000 0.177 266 G HA3 0.286 4.246 3.960 -0.000 0.000 0.177 266 G C 0.469 175.314 174.900 -0.092 0.000 0.999 266 G CA -0.066 44.995 45.100 -0.065 0.000 0.723 266 G HN 1.356 nan 8.290 nan 0.000 0.491 267 G N -1.653 107.109 108.800 -0.064 0.000 2.459 267 G HA2 0.466 4.426 3.960 -0.000 0.000 0.685 267 G HA3 0.466 4.426 3.960 -0.000 0.000 0.685 267 G C -0.040 174.825 174.900 -0.057 0.000 1.303 267 G CA 0.145 45.205 45.100 -0.067 0.000 0.907 267 G HN 1.854 nan 8.290 nan 0.000 0.632 268 V N -1.386 118.509 119.914 -0.032 0.000 2.904 268 V HA 0.651 4.771 4.120 -0.000 0.000 0.305 268 V C 1.089 177.154 176.094 -0.049 0.000 1.067 268 V CA 0.570 62.872 62.300 0.003 0.000 1.044 268 V CB 1.660 33.513 31.823 0.049 0.000 1.050 268 V HN 0.694 nan 8.190 nan 0.000 0.475 269 D N 1.262 121.665 120.400 0.003 0.000 2.149 269 D HA 0.053 4.693 4.640 -0.000 0.000 0.201 269 D C 0.044 176.019 176.300 -0.541 0.000 0.972 269 D CA 1.935 55.831 54.000 -0.174 0.000 0.835 269 D CB -0.021 40.754 40.800 -0.041 0.000 0.966 269 D HN 0.596 nan 8.370 nan 0.000 0.476 270 F N -0.018 119.967 119.950 0.058 0.000 2.536 270 F HA 0.541 5.068 4.527 -0.000 0.000 0.322 270 F C -0.137 175.685 175.800 0.036 0.000 1.144 270 F CA -1.125 56.893 58.000 0.030 0.000 0.924 270 F CB 1.913 40.923 39.000 0.016 0.000 1.181 270 F HN -0.259 nan 8.300 nan 0.000 0.438 271 A N 3.950 126.874 122.820 0.173 0.000 2.330 271 A HA 0.933 5.253 4.320 -0.000 0.000 0.327 271 A C -1.393 176.292 177.584 0.169 0.000 1.155 271 A CA -0.606 51.551 52.037 0.201 0.000 0.803 271 A CB 0.963 20.087 19.000 0.208 0.000 1.208 271 A HN 0.694 nan 8.150 nan 0.000 0.477 272 L N 1.992 123.348 121.223 0.221 0.000 2.372 272 L HA 0.363 4.703 4.340 -0.000 0.000 0.274 272 L C -0.625 176.405 176.870 0.266 0.000 0.988 272 L CA -0.274 54.670 54.840 0.172 0.000 0.833 272 L CB 2.009 44.133 42.059 0.108 0.000 1.236 272 L HN 0.686 nan 8.230 nan 0.000 0.410 273 D N 1.980 122.515 120.400 0.225 0.000 2.422 273 D HA 0.179 4.819 4.640 -0.000 0.000 0.227 273 D C -0.028 176.383 176.300 0.185 0.000 1.190 273 D CA -0.196 53.939 54.000 0.224 0.000 0.905 273 D CB 0.767 41.687 40.800 0.199 0.000 1.034 273 D HN 0.548 nan 8.370 nan 0.000 0.507 274 C N 3.498 122.907 119.300 0.181 0.000 2.492 274 C HA 0.620 5.080 4.460 -0.000 0.000 0.317 274 C C 1.507 176.556 174.990 0.098 0.000 1.347 274 C CA 0.037 59.131 59.018 0.127 0.000 1.759 274 C CB -1.331 26.476 27.740 0.112 0.000 2.127 274 C HN 0.695 nan 8.230 nan 0.000 0.579 275 A N 0.442 123.317 122.820 0.091 0.000 2.042 275 A HA 0.728 5.048 4.320 -0.000 0.000 0.204 275 A C 1.005 178.574 177.584 -0.025 0.000 1.712 275 A CA 0.888 52.944 52.037 0.032 0.000 0.890 275 A CB -0.517 18.529 19.000 0.077 0.000 1.176 275 A HN 1.297 nan 8.150 nan 0.000 0.573 276 G N -2.331 106.463 108.800 -0.011 0.000 2.617 276 G HA2 0.576 4.536 3.960 -0.000 0.000 0.686 276 G HA3 0.576 4.536 3.960 -0.000 0.000 0.686 276 G C 0.504 175.366 174.900 -0.063 0.000 1.214 276 G CA 0.034 45.108 45.100 -0.043 0.000 0.796 276 G HN 2.567 nan 8.290 nan 0.000 0.654 277 G N -0.751 107.995 108.800 -0.090 0.000 2.479 277 G HA2 0.373 4.333 3.960 -0.000 0.000 0.686 277 G HA3 0.373 4.333 3.960 -0.000 0.000 0.686 277 G C 0.978 175.802 174.900 -0.125 0.000 1.295 277 G CA 0.487 45.535 45.100 -0.087 0.000 0.922 277 G HN 1.922 nan 8.290 nan 0.000 0.582 278 S N -0.151 115.485 115.700 -0.108 0.000 2.382 278 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 278 S C 2.032 176.563 174.600 -0.115 0.000 1.027 278 S CA 1.896 60.023 58.200 -0.121 0.000 0.991 278 S CB -0.158 62.988 63.200 -0.089 0.000 0.823 278 S HN 0.598 nan 8.310 nan 0.000 0.469 279 E N 1.024 121.172 120.200 -0.086 0.000 2.072 279 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 279 E C 2.562 179.096 176.600 -0.111 0.000 0.982 279 E CA 1.554 57.909 56.400 -0.075 0.000 0.803 279 E CB -0.907 28.771 29.700 -0.036 0.000 0.755 279 E HN 0.744 nan 8.360 nan 0.000 0.453 280 T N -1.133 113.349 114.554 -0.119 0.000 2.857 280 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 280 T C 2.135 176.665 174.700 -0.284 0.000 1.048 280 T CA 0.913 62.890 62.100 -0.206 0.000 1.139 280 T CB -0.208 68.607 68.868 -0.089 0.000 0.874 280 T HN -0.008 nan 8.240 nan 0.000 0.455 281 M N 1.110 120.595 119.600 -0.191 0.000 2.080 281 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 281 M C 2.647 178.909 176.300 -0.063 0.000 1.068 281 M CA 1.971 57.192 55.300 -0.133 0.000 1.109 281 M CB -0.393 31.974 32.600 -0.389 0.000 1.342 281 M HN 0.285 nan 8.290 nan 0.000 0.405 282 K N 0.657 120.982 120.400 -0.126 0.000 2.026 282 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 282 K C 1.957 178.475 176.600 -0.136 0.000 1.048 282 K CA 1.662 57.883 56.287 -0.109 0.000 0.929 282 K CB -0.159 32.276 32.500 -0.108 0.000 0.713 282 K HN 0.268 nan 8.250 nan 0.000 0.439 283 A N 1.093 123.786 122.820 -0.212 0.000 1.902 283 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 283 A C 2.362 179.723 177.584 -0.370 0.000 1.181 283 A CA 1.860 53.753 52.037 -0.241 0.000 0.623 283 A CB -0.846 18.017 19.000 -0.229 0.000 0.818 283 A HN 0.529 nan 8.150 nan 0.000 0.443 284 A N -0.476 121.943 122.820 -0.668 0.000 1.883 284 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 284 A C 2.153 179.673 177.584 -0.106 0.000 1.186 284 A CA 1.836 53.609 52.037 -0.441 0.000 0.624 284 A CB -0.671 18.134 19.000 -0.327 0.000 0.822 284 A HN 0.658 nan 8.150 nan 0.000 0.444 285 L N 0.066 121.248 121.223 -0.070 0.000 2.017 285 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 285 L C 1.653 178.489 176.870 -0.056 0.000 1.073 285 L CA 2.541 57.349 54.840 -0.052 0.000 0.745 285 L CB -0.782 41.274 42.059 -0.005 0.000 0.894 285 L HN 0.332 nan 8.230 nan 0.000 0.432 286 D N -0.903 119.464 120.400 -0.054 0.000 2.144 286 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 286 D C 2.338 178.624 176.300 -0.023 0.000 0.984 286 D CA 1.593 55.567 54.000 -0.043 0.000 0.834 286 D CB -0.457 40.320 40.800 -0.039 0.000 0.955 286 D HN 0.668 nan 8.370 nan 0.000 0.465 287 C N 0.452 119.762 119.300 0.016 0.000 2.522 287 C HA 0.139 4.599 4.460 -0.000 0.000 0.271 287 C C 1.324 176.318 174.990 0.006 0.000 1.425 287 C CA -0.008 59.041 59.018 0.053 0.000 1.751 287 C CB -1.709 26.141 27.740 0.184 0.000 1.775 287 C HN 0.227 nan 8.230 nan 0.000 0.557 288 T N -0.520 114.012 114.554 -0.037 0.000 2.910 288 T HA 0.337 4.686 4.350 -0.000 0.000 0.293 288 T C 0.112 174.710 174.700 -0.170 0.000 1.015 288 T CA 0.233 62.273 62.100 -0.100 0.000 1.094 288 T CB 0.852 69.647 68.868 -0.122 0.000 0.968 288 T HN 0.457 nan 8.240 nan 0.000 0.521 289 T N 1.647 116.043 114.554 -0.263 0.000 2.937 289 T HA 0.414 4.764 4.350 -0.000 0.000 0.316 289 T C 0.765 175.201 174.700 -0.441 0.000 1.079 289 T CA -0.055 61.807 62.100 -0.397 0.000 1.131 289 T CB -0.432 68.061 68.868 -0.625 0.000 1.000 289 T HN 1.048 nan 8.240 nan 0.000 0.549 290 A N 2.952 125.539 122.820 -0.387 0.000 2.346 290 A HA 0.587 4.907 4.320 -0.000 0.000 0.255 290 A C 1.694 178.953 177.584 -0.543 0.000 1.113 290 A CA 0.347 52.179 52.037 -0.342 0.000 0.798 290 A CB -0.886 17.982 19.000 -0.220 0.000 1.073 290 A HN 1.970 nan 8.150 nan 0.000 0.502 291 G N -0.912 107.698 108.800 -0.316 0.000 4.526 291 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.217 291 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.217 291 G C 0.496 175.396 174.900 0.000 0.000 1.428 291 G CA 1.419 46.415 45.100 -0.174 0.000 0.928 291 G HN 2.197 nan 8.290 nan 0.000 0.639 292 W N 0.960 122.205 121.300 -0.092 0.000 1.762 292 W HA 0.669 5.329 4.660 -0.000 0.000 0.260 292 W C 0.783 177.184 176.519 -0.196 0.000 0.846 292 W CA -0.354 56.915 57.345 -0.126 0.000 1.326 292 W CB -0.282 29.104 29.460 -0.123 0.000 1.010 292 W HN 0.842 nan 8.180 nan 0.000 0.482 293 G N 1.907 110.474 108.800 -0.389 0.000 2.353 293 G HA2 0.301 4.261 3.960 -0.000 0.000 0.239 293 G HA3 0.301 4.261 3.960 -0.000 0.000 0.239 293 G C -0.319 174.454 174.900 -0.212 0.000 1.295 293 G CA 0.513 45.418 45.100 -0.326 0.000 0.884 293 G HN 0.240 nan 8.290 nan 0.000 0.537 294 S N 0.273 115.829 115.700 -0.240 0.000 2.502 294 S HA 0.462 4.932 4.470 -0.000 0.000 0.304 294 S C -0.606 173.937 174.600 -0.096 0.000 1.097 294 S CA -0.817 57.296 58.200 -0.145 0.000 1.045 294 S CB 1.160 64.305 63.200 -0.092 0.000 1.019 294 S HN 1.016 nan 8.310 nan 0.000 0.481 295 C N 4.953 124.167 119.300 -0.145 0.000 2.322 295 C HA 0.782 5.242 4.460 -0.000 0.000 0.324 295 C C -0.216 174.562 174.990 -0.352 0.000 1.249 295 C CA -0.130 58.757 59.018 -0.219 0.000 1.453 295 C CB -0.115 27.449 27.740 -0.294 0.000 2.145 295 C HN 0.904 nan 8.230 nan 0.000 0.466 296 T N 6.881 121.300 114.554 -0.226 0.000 2.756 296 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 296 T C -0.665 173.961 174.700 -0.124 0.000 0.985 296 T CA -0.029 61.957 62.100 -0.190 0.000 0.955 296 T CB 0.265 69.107 68.868 -0.042 0.000 0.930 296 T HN 0.476 nan 8.240 nan 0.000 0.451 297 F N 2.945 122.909 119.950 0.022 0.000 2.410 297 F HA 0.485 5.012 4.527 -0.000 0.000 0.348 297 F C 1.101 176.926 175.800 0.042 0.000 1.106 297 F CA -1.413 56.600 58.000 0.021 0.000 1.163 297 F CB 0.320 39.327 39.000 0.011 0.000 1.129 297 F HN 0.498 nan 8.300 nan 0.000 0.516 298 I N 0.741 121.461 120.570 0.250 0.000 3.878 298 I HA 0.220 4.390 4.170 -0.000 0.000 0.273 298 I C 1.394 177.600 176.117 0.149 0.000 1.165 298 I CA 0.027 61.431 61.300 0.172 0.000 1.360 298 I CB -0.389 37.687 38.000 0.128 0.000 1.539 298 I HN 0.598 nan 8.210 nan 0.000 0.447 299 G N 2.587 111.459 108.800 0.120 0.000 2.491 299 G HA2 0.429 4.389 3.960 -0.000 0.000 0.242 299 G HA3 0.429 4.389 3.960 -0.000 0.000 0.242 299 G C -0.420 174.505 174.900 0.041 0.000 1.266 299 G CA 0.057 45.199 45.100 0.070 0.000 0.844 299 G HN 0.135 nan 8.290 nan 0.000 0.571 300 V N -0.879 119.060 119.914 0.042 0.000 2.914 300 V HA 0.956 5.076 4.120 -0.000 0.000 0.314 300 V C -0.108 176.006 176.094 0.033 0.000 1.084 300 V CA -0.891 61.434 62.300 0.041 0.000 0.963 300 V CB 1.641 33.526 31.823 0.103 0.000 1.025 300 V HN 1.513 nan 8.190 nan 0.000 0.432 301 A N 2.291 125.133 122.820 0.036 0.000 2.374 301 A HA 0.953 5.273 4.320 -0.000 0.000 0.305 301 A C 0.147 177.791 177.584 0.099 0.000 1.053 301 A CA -0.350 51.717 52.037 0.049 0.000 0.726 301 A CB 1.373 20.377 19.000 0.006 0.000 1.229 301 A HN 2.405 nan 8.150 nan 0.000 0.431 302 A N 1.106 124.016 122.820 0.150 0.000 2.548 302 A HA 0.473 4.793 4.320 -0.000 0.000 0.247 302 A C 1.572 179.223 177.584 0.112 0.000 1.067 302 A CA 0.969 53.126 52.037 0.200 0.000 0.757 302 A CB -0.714 18.420 19.000 0.223 0.000 0.996 302 A HN 2.788 nan 8.150 nan 0.000 0.504 303 G N 1.649 110.497 108.800 0.080 0.000 2.155 303 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 303 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 303 G C 0.635 175.539 174.900 0.007 0.000 0.983 303 G CA 0.795 45.911 45.100 0.028 0.000 0.676 303 G HN 1.789 nan 8.290 nan 0.000 0.528 304 S N -0.538 115.165 115.700 0.005 0.000 2.572 304 S HA 0.397 4.867 4.470 -0.000 0.000 0.279 304 S C 1.351 175.928 174.600 -0.039 0.000 1.341 304 S CA 0.568 58.754 58.200 -0.022 0.000 1.043 304 S CB 0.572 63.749 63.200 -0.038 0.000 0.887 304 S HN 0.390 nan 8.310 nan 0.000 0.516 305 K N 3.150 123.522 120.400 -0.046 0.000 2.437 305 K HA 0.251 4.571 4.320 -0.000 0.000 0.198 305 K C 1.307 177.865 176.600 -0.070 0.000 1.024 305 K CA 0.279 56.536 56.287 -0.050 0.000 1.148 305 K CB -0.318 32.158 32.500 -0.040 0.000 0.860 305 K HN 0.909 nan 8.250 nan 0.000 0.515 306 G N 1.827 110.570 108.800 -0.096 0.000 2.564 306 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 306 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 306 G C -0.926 173.885 174.900 -0.148 0.000 1.242 306 G CA -0.198 44.815 45.100 -0.145 0.000 0.951 306 G HN 0.228 nan 8.290 nan 0.000 0.564 307 L N 0.019 121.147 121.223 -0.158 0.000 2.381 307 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 307 L C 0.520 177.335 176.870 -0.092 0.000 0.988 307 L CA -0.146 54.613 54.840 -0.135 0.000 0.824 307 L CB 2.054 44.019 42.059 -0.157 0.000 1.263 307 L HN 0.764 nan 8.230 nan 0.000 0.410 308 T N 4.312 118.805 114.554 -0.102 0.000 2.779 308 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 308 T C -0.310 174.289 174.700 -0.169 0.000 0.938 308 T CA -0.128 61.913 62.100 -0.098 0.000 1.119 308 T CB 0.599 69.408 68.868 -0.097 0.000 0.891 308 T HN 0.362 nan 8.240 nan 0.000 0.526 309 V N 5.052 124.919 119.914 -0.078 0.000 2.495 309 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 309 V C -0.634 175.526 176.094 0.109 0.000 1.031 309 V CA -0.981 61.280 62.300 -0.064 0.000 0.871 309 V CB 1.335 33.167 31.823 0.016 0.000 0.988 309 V HN 0.667 nan 8.190 nan 0.000 0.432 310 F N 5.913 125.863 119.950 0.001 0.000 2.379 310 F HA 0.478 5.005 4.527 -0.000 0.000 0.332 310 F C -0.965 174.833 175.800 -0.004 0.000 1.096 310 F CA -2.720 55.278 58.000 -0.003 0.000 1.105 310 F CB 0.927 39.922 39.000 -0.007 0.000 1.189 310 F HN 0.322 nan 8.300 nan 0.000 0.515 311 P HA -0.163 nan 4.420 nan 0.000 0.218 311 P C 0.830 178.175 177.300 0.076 0.000 1.149 311 P CA 1.481 64.636 63.100 0.091 0.000 0.817 311 P CB 0.308 32.037 31.700 0.049 0.000 0.785 312 E N 0.568 120.825 120.200 0.095 0.000 2.160 312 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 312 E C 1.951 178.584 176.600 0.055 0.000 0.991 312 E CA 1.187 57.627 56.400 0.067 0.000 0.810 312 E CB -0.663 29.084 29.700 0.079 0.000 0.742 312 E HN 0.493 nan 8.360 nan 0.000 0.466 313 E N -0.293 119.951 120.200 0.074 0.000 2.268 313 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 313 E C 1.334 177.933 176.600 -0.002 0.000 0.995 313 E CA 0.493 56.908 56.400 0.024 0.000 0.836 313 E CB 0.132 29.838 29.700 0.010 0.000 0.763 313 E HN 0.174 nan 8.360 nan 0.000 0.491 314 L N -0.055 121.175 121.223 0.011 0.000 2.316 314 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 314 L C 2.202 179.068 176.870 -0.006 0.000 1.070 314 L CA 0.764 55.602 54.840 -0.004 0.000 0.820 314 L CB -0.693 41.371 42.059 0.008 0.000 0.992 314 L HN 0.153 nan 8.230 nan 0.000 0.466 315 I N 1.154 121.727 120.570 0.005 0.000 2.248 315 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 315 I C 2.283 178.395 176.117 -0.008 0.000 1.107 315 I CA 1.577 62.878 61.300 0.002 0.000 1.373 315 I CB -0.102 37.903 38.000 0.007 0.000 1.055 315 I HN 0.251 nan 8.210 nan 0.000 0.418 316 I N -1.454 119.104 120.570 -0.019 0.000 3.444 316 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 316 I C 1.106 177.187 176.117 -0.060 0.000 1.302 316 I CA 0.718 61.995 61.300 -0.038 0.000 1.368 316 I CB -0.443 37.528 38.000 -0.048 0.000 1.048 316 I HN 0.238 nan 8.210 nan 0.000 0.487 317 G N 1.437 110.208 108.800 -0.049 0.000 2.455 317 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.169 317 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.169 317 G C -0.368 174.486 174.900 -0.077 0.000 1.074 317 G CA -0.769 44.304 45.100 -0.045 0.000 0.796 317 G HN 0.329 nan 8.290 nan 0.000 0.489 318 R N 0.014 120.471 120.500 -0.071 0.000 2.598 318 R HA 0.830 5.170 4.340 -0.000 0.000 0.279 318 R C 0.128 176.392 176.300 -0.060 0.000 0.984 318 R CA -0.135 55.914 56.100 -0.086 0.000 0.999 318 R CB 1.325 31.571 30.300 -0.090 0.000 1.114 318 R HN 0.147 nan 8.270 nan 0.000 0.493 319 T N 2.714 117.225 114.554 -0.072 0.000 2.824 319 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 319 T C -0.249 174.390 174.700 -0.103 0.000 0.993 319 T CA -0.515 61.549 62.100 -0.060 0.000 0.967 319 T CB 0.815 69.663 68.868 -0.034 0.000 0.960 319 T HN 0.289 nan 8.240 nan 0.000 0.441 320 I N 4.274 124.779 120.570 -0.108 0.000 2.433 320 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 320 I C -0.220 175.808 176.117 -0.148 0.000 1.001 320 I CA -0.839 60.343 61.300 -0.197 0.000 1.119 320 I CB 1.647 39.536 38.000 -0.185 0.000 1.289 320 I HN 0.698 nan 8.210 nan 0.000 0.438 321 N N 3.969 122.552 118.700 -0.196 0.000 3.278 321 N HA 0.851 5.590 4.740 -0.000 0.000 0.307 321 N C -0.768 174.692 175.510 -0.084 0.000 1.551 321 N CA -0.752 52.241 53.050 -0.095 0.000 0.794 321 N CB 1.389 39.845 38.487 -0.052 0.000 1.770 321 N HN 0.620 nan 8.380 nan 0.000 0.612 322 G N -2.102 106.701 108.800 0.004 0.000 2.682 322 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 322 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 322 G C -1.706 173.234 174.900 0.067 0.000 1.425 322 G CA -0.537 44.607 45.100 0.074 0.000 0.807 322 G HN 0.609 nan 8.290 nan 0.000 0.482 323 T N -0.703 113.915 114.554 0.106 0.000 2.887 323 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 323 T C -1.899 172.944 174.700 0.239 0.000 1.021 323 T CA -0.483 61.679 62.100 0.103 0.000 1.000 323 T CB 1.125 70.009 68.868 0.027 0.000 1.034 323 T HN 0.555 nan 8.240 nan 0.000 0.467 324 F N 6.075 126.072 119.950 0.078 0.000 2.496 324 F HA 0.538 5.065 4.527 -0.000 0.000 0.341 324 F C -0.196 175.752 175.800 0.247 0.000 1.134 324 F CA -1.611 56.493 58.000 0.173 0.000 0.968 324 F CB 0.514 39.598 39.000 0.139 0.000 1.205 324 F HN 0.767 nan 8.300 nan 0.000 0.436 325 F N 5.421 125.179 119.950 -0.322 0.000 3.067 325 F HA -0.180 4.347 4.527 -0.000 0.000 0.279 325 F C 1.161 176.921 175.800 -0.068 0.000 0.945 325 F CA 1.123 58.964 58.000 -0.265 0.000 0.948 325 F CB -0.859 37.729 39.000 -0.687 0.000 0.898 325 F HN 1.173 nan 8.300 nan 0.000 0.746 326 G N 0.003 108.684 108.800 -0.199 0.000 2.166 326 G HA2 0.065 4.025 3.960 -0.000 0.000 0.260 326 G HA3 0.065 4.025 3.960 -0.000 0.000 0.260 326 G C 2.180 176.670 174.900 -0.684 0.000 0.986 326 G CA 1.133 45.995 45.100 -0.396 0.000 0.683 326 G HN 2.381 nan 8.290 nan 0.000 0.527 327 G N -2.266 106.312 108.800 -0.371 0.000 2.148 327 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 327 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 327 G C 0.383 175.099 174.900 -0.306 0.000 0.981 327 G CA 0.566 45.476 45.100 -0.316 0.000 0.670 327 G HN 1.200 nan 8.290 nan 0.000 0.528 328 W N 1.452 122.703 121.300 -0.082 0.000 2.311 328 W HA 0.562 5.222 4.660 -0.000 0.000 0.310 328 W C 0.787 177.351 176.519 0.076 0.000 1.274 328 W CA -1.077 56.242 57.345 -0.042 0.000 1.215 328 W CB 0.731 30.093 29.460 -0.163 0.000 1.227 328 W HN -0.181 nan 8.180 nan 0.000 0.523 329 K N 2.999 123.585 120.400 0.310 0.000 2.315 329 K HA -0.039 4.281 4.320 -0.000 0.000 0.281 329 K C 1.257 178.001 176.600 0.239 0.000 1.086 329 K CA 0.321 56.746 56.287 0.230 0.000 1.042 329 K CB 0.564 33.167 32.500 0.172 0.000 0.949 329 K HN 0.693 nan 8.250 nan 0.000 0.450 330 S N 1.981 117.817 115.700 0.225 0.000 2.351 330 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 330 S C 1.915 176.588 174.600 0.120 0.000 1.035 330 S CA 1.290 59.625 58.200 0.225 0.000 1.031 330 S CB -0.419 62.791 63.200 0.015 0.000 0.928 330 S HN 0.314 nan 8.310 nan 0.000 0.433 331 V N 2.899 122.853 119.914 0.067 0.000 2.407 331 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 331 V C 2.344 178.468 176.094 0.050 0.000 1.055 331 V CA 2.171 64.496 62.300 0.042 0.000 1.049 331 V CB -0.848 30.995 31.823 0.032 0.000 0.662 331 V HN 0.471 nan 8.190 nan 0.000 0.455 332 D N -0.486 119.956 120.400 0.071 0.000 2.183 332 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 332 D C 2.407 178.742 176.300 0.058 0.000 0.962 332 D CA 1.334 55.373 54.000 0.066 0.000 0.849 332 D CB 0.027 40.876 40.800 0.082 0.000 0.978 332 D HN 0.370 nan 8.370 nan 0.000 0.488 333 S N 0.332 116.076 115.700 0.074 0.000 2.425 333 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 333 S C 2.004 176.529 174.600 -0.124 0.000 1.024 333 S CA -0.044 58.157 58.200 0.002 0.000 0.951 333 S CB 0.392 63.650 63.200 0.096 0.000 0.796 333 S HN 0.169 nan 8.310 nan 0.000 0.498 334 I N 2.336 122.871 120.570 -0.059 0.000 2.226 334 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 334 I C -0.980 175.109 176.117 -0.046 0.000 1.100 334 I CA 1.154 62.413 61.300 -0.068 0.000 1.374 334 I CB -2.323 35.694 38.000 0.027 0.000 1.057 334 I HN 0.159 nan 8.210 nan 0.000 0.413 335 P HA -0.159 nan 4.420 nan 0.000 0.216 335 P C 1.573 178.867 177.300 -0.010 0.000 1.150 335 P CA 1.564 64.660 63.100 -0.006 0.000 0.837 335 P CB -0.052 31.651 31.700 0.004 0.000 0.786 336 K N -0.653 119.733 120.400 -0.022 0.000 2.097 336 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 336 K C 2.065 178.658 176.600 -0.013 0.000 1.050 336 K CA 1.026 57.303 56.287 -0.016 0.000 0.938 336 K CB -0.644 31.848 32.500 -0.013 0.000 0.718 336 K HN 0.158 nan 8.250 nan 0.000 0.442 337 L N 0.640 121.826 121.223 -0.062 0.000 2.093 337 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 337 L C 2.291 179.235 176.870 0.123 0.000 1.085 337 L CA 0.746 55.598 54.840 0.021 0.000 0.755 337 L CB -0.399 41.564 42.059 -0.159 0.000 0.904 337 L HN -0.002 nan 8.230 nan 0.000 0.435 338 V N -0.425 119.519 119.914 0.049 0.000 2.343 338 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 338 V C 2.543 178.668 176.094 0.052 0.000 1.051 338 V CA 2.382 64.724 62.300 0.070 0.000 1.036 338 V CB -0.714 31.131 31.823 0.037 0.000 0.654 338 V HN 0.488 nan 8.190 nan 0.000 0.451 339 T N -0.568 113.992 114.554 0.010 0.000 2.777 339 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 339 T C 1.654 176.310 174.700 -0.074 0.000 1.040 339 T CA 1.568 63.651 62.100 -0.028 0.000 1.141 339 T CB -0.392 68.465 68.868 -0.019 0.000 0.868 339 T HN 0.467 nan 8.240 nan 0.000 0.444 340 D N 0.275 120.644 120.400 -0.052 0.000 2.123 340 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 340 D C 1.715 177.747 176.300 -0.447 0.000 0.992 340 D CA 1.047 54.957 54.000 -0.151 0.000 0.833 340 D CB -0.432 40.389 40.800 0.035 0.000 0.954 340 D HN 0.423 nan 8.370 nan 0.000 0.455 341 Y N 1.809 121.755 120.300 -0.592 0.000 2.181 341 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 341 Y C 2.215 177.876 175.900 -0.398 0.000 1.146 341 Y CA 1.656 59.331 58.100 -0.708 0.000 1.164 341 Y CB -0.208 38.033 38.460 -0.365 0.000 0.982 341 Y HN -0.161 nan 8.280 nan 0.000 0.515 342 K N 0.052 120.208 120.400 -0.407 0.000 2.103 342 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 342 K C 1.041 177.438 176.600 -0.339 0.000 1.048 342 K CA 1.799 57.856 56.287 -0.383 0.000 0.930 342 K CB -0.221 32.164 32.500 -0.191 0.000 0.716 342 K HN 0.300 nan 8.250 nan 0.000 0.444 343 N N 1.096 119.623 118.700 -0.288 0.000 2.370 343 N HA -0.009 4.731 4.740 -0.000 0.000 0.198 343 N C -0.599 174.756 175.510 -0.258 0.000 1.156 343 N CA 0.351 53.266 53.050 -0.225 0.000 0.839 343 N CB 0.572 38.968 38.487 -0.153 0.000 0.989 343 N HN 0.107 nan 8.380 nan 0.000 0.468 344 K N -0.071 120.105 120.400 -0.374 0.000 3.117 344 K HA -0.171 4.148 4.320 -0.000 0.000 0.269 344 K C 0.829 177.260 176.600 -0.282 0.000 1.098 344 K CA 0.411 56.498 56.287 -0.334 0.000 0.785 344 K CB -0.842 31.526 32.500 -0.218 0.000 1.242 344 K HN 0.135 nan 8.250 nan 0.000 0.491 345 K N -0.379 119.772 120.400 -0.415 0.000 2.217 345 K HA -0.004 4.315 4.320 -0.000 0.000 0.202 345 K C 0.706 177.264 176.600 -0.069 0.000 1.051 345 K CA 1.360 57.511 56.287 -0.227 0.000 0.952 345 K CB -0.030 32.370 32.500 -0.168 0.000 0.736 345 K HN 0.400 nan 8.250 nan 0.000 0.453 346 F N -1.932 118.016 119.950 -0.002 0.000 2.686 346 F HA 0.402 4.929 4.527 -0.000 0.000 0.311 346 F C -0.685 175.096 175.800 -0.032 0.000 1.128 346 F CA -1.878 56.117 58.000 -0.009 0.000 0.946 346 F CB 0.342 39.293 39.000 -0.083 0.000 1.336 346 F HN -0.353 nan 8.300 nan 0.000 0.457 347 N N 2.035 120.890 118.700 0.259 0.000 2.767 347 N HA 0.317 5.057 4.740 -0.000 0.000 0.238 347 N C 0.320 175.893 175.510 0.105 0.000 1.083 347 N CA -0.212 52.931 53.050 0.155 0.000 0.964 347 N CB 0.490 39.050 38.487 0.120 0.000 1.252 347 N HN 0.853 nan 8.380 nan 0.000 0.512 348 L N 1.137 122.388 121.223 0.047 0.000 2.156 348 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 348 L C 0.911 177.744 176.870 -0.062 0.000 1.095 348 L CA 0.862 55.601 54.840 -0.168 0.000 0.770 348 L CB 0.024 41.757 42.059 -0.543 0.000 0.914 348 L HN 0.340 nan 8.230 nan 0.000 0.439 349 D N 0.465 120.882 120.400 0.029 0.000 2.182 349 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 349 D C 2.174 178.487 176.300 0.021 0.000 0.986 349 D CA 1.247 55.265 54.000 0.030 0.000 0.847 349 D CB -0.046 40.790 40.800 0.060 0.000 0.942 349 D HN 0.285 nan 8.370 nan 0.000 0.467 350 A N 0.294 123.135 122.820 0.036 0.000 2.019 350 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 350 A C 2.125 179.732 177.584 0.038 0.000 1.164 350 A CA 0.752 52.813 52.037 0.040 0.000 0.644 350 A CB -0.618 18.419 19.000 0.061 0.000 0.805 350 A HN 0.248 nan 8.150 nan 0.000 0.449 351 L N -0.365 120.880 121.223 0.037 0.000 2.291 351 L HA -0.020 4.319 4.340 -0.000 0.000 0.214 351 L C 0.165 177.052 176.870 0.028 0.000 1.120 351 L CA 0.125 54.991 54.840 0.043 0.000 0.799 351 L CB -0.330 41.757 42.059 0.047 0.000 0.925 351 L HN 0.098 nan 8.230 nan 0.000 0.446 352 V N 0.626 120.546 119.914 0.009 0.000 2.389 352 V HA 0.047 4.167 4.120 -0.000 0.000 0.264 352 V C 1.249 177.330 176.094 -0.021 0.000 1.049 352 V CA 0.424 62.725 62.300 0.003 0.000 0.932 352 V CB 0.926 32.744 31.823 -0.008 0.000 1.011 352 V HN 0.365 nan 8.190 nan 0.000 0.475 353 T N 0.619 115.162 114.554 -0.018 0.000 2.990 353 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 353 T C 0.400 174.828 174.700 -0.453 0.000 1.039 353 T CA 0.249 62.247 62.100 -0.171 0.000 1.036 353 T CB 0.113 68.941 68.868 -0.067 0.000 0.994 353 T HN 0.652 nan 8.240 nan 0.000 0.489 354 H N 0.807 119.865 119.070 -0.020 0.000 3.012 354 H HA 0.642 5.198 4.556 -0.000 0.000 0.367 354 H C -0.658 174.650 175.328 -0.032 0.000 1.211 354 H CA -0.623 55.408 56.048 -0.028 0.000 1.139 354 H CB 2.110 31.849 29.762 -0.037 0.000 1.838 354 H HN 0.276 nan 8.280 nan 0.000 0.550 355 T N 0.455 115.059 114.554 0.083 0.000 2.906 355 T HA 0.816 5.166 4.350 -0.000 0.000 0.295 355 T C -1.216 173.493 174.700 0.015 0.000 1.061 355 T CA -0.821 61.298 62.100 0.032 0.000 1.000 355 T CB 1.158 70.033 68.868 0.012 0.000 1.103 355 T HN 0.413 nan 8.240 nan 0.000 0.486 356 L N 1.701 122.912 121.223 -0.021 0.000 2.465 356 L HA 0.617 4.957 4.340 -0.000 0.000 0.257 356 L C -2.542 174.294 176.870 -0.057 0.000 0.988 356 L CA -2.643 52.170 54.840 -0.045 0.000 0.827 356 L CB 3.035 45.043 42.059 -0.085 0.000 1.397 356 L HN 0.515 nan 8.230 nan 0.000 0.410 357 P HA 0.022 nan 4.420 nan 0.000 0.271 357 P C 0.481 177.727 177.300 -0.090 0.000 1.218 357 P CA -0.126 62.951 63.100 -0.038 0.000 0.780 357 P CB 0.669 32.361 31.700 -0.012 0.000 0.901 358 F N 2.346 122.132 119.950 -0.274 0.000 2.202 358 F HA -0.218 4.308 4.527 -0.000 0.000 0.301 358 F C 1.568 177.213 175.800 -0.258 0.000 1.082 358 F CA 1.817 59.564 58.000 -0.422 0.000 1.313 358 F CB -0.440 38.065 39.000 -0.826 0.000 1.024 358 F HN 0.202 nan 8.300 nan 0.000 0.495 359 D N 0.324 120.670 120.400 -0.089 0.000 2.221 359 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 359 D C 1.468 177.651 176.300 -0.195 0.000 0.982 359 D CA 1.238 55.177 54.000 -0.102 0.000 0.857 359 D CB -0.267 40.535 40.800 0.003 0.000 0.934 359 D HN 0.354 nan 8.370 nan 0.000 0.475 360 K N 0.317 120.591 120.400 -0.210 0.000 2.596 360 K HA 0.182 4.502 4.320 -0.000 0.000 0.211 360 K C 1.582 178.026 176.600 -0.260 0.000 1.046 360 K CA -0.262 55.912 56.287 -0.188 0.000 1.202 360 K CB 0.351 32.776 32.500 -0.124 0.000 0.925 360 K HN 0.148 nan 8.250 nan 0.000 0.486 361 I N 0.333 120.642 120.570 -0.435 0.000 2.315 361 I HA -0.369 3.801 4.170 -0.000 0.000 0.251 361 I C 1.712 177.729 176.117 -0.167 0.000 1.125 361 I CA 1.438 62.448 61.300 -0.483 0.000 1.392 361 I CB 0.135 37.607 38.000 -0.881 0.000 1.065 361 I HN 0.148 nan 8.210 nan 0.000 0.424 362 S N 0.441 116.050 115.700 -0.152 0.000 2.399 362 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 362 S C 1.688 176.278 174.600 -0.016 0.000 1.022 362 S CA 1.489 59.649 58.200 -0.065 0.000 0.983 362 S CB -0.284 62.844 63.200 -0.121 0.000 0.803 362 S HN 0.567 nan 8.310 nan 0.000 0.480 363 E N 1.113 121.269 120.200 -0.073 0.000 2.153 363 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 363 E C 2.294 178.832 176.600 -0.103 0.000 0.988 363 E CA 0.917 57.267 56.400 -0.082 0.000 0.811 363 E CB -0.212 29.429 29.700 -0.098 0.000 0.746 363 E HN 0.523 nan 8.360 nan 0.000 0.466 364 A N 0.852 123.600 122.820 -0.121 0.000 1.902 364 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 364 A C 1.872 179.343 177.584 -0.189 0.000 1.181 364 A CA 1.101 53.027 52.037 -0.186 0.000 0.623 364 A CB -0.730 18.120 19.000 -0.251 0.000 0.818 364 A HN 0.164 nan 8.150 nan 0.000 0.443 365 F N 0.661 120.511 119.950 -0.168 0.000 2.134 365 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 365 F C 2.146 177.872 175.800 -0.123 0.000 1.097 365 F CA 1.783 59.699 58.000 -0.140 0.000 1.264 365 F CB -0.308 38.613 39.000 -0.132 0.000 1.001 365 F HN 0.204 nan 8.300 nan 0.000 0.479 366 D N 0.244 120.683 120.400 0.065 0.000 2.097 366 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 366 D C 2.466 178.734 176.300 -0.053 0.000 0.989 366 D CA 1.189 55.187 54.000 -0.004 0.000 0.827 366 D CB -0.650 40.132 40.800 -0.029 0.000 0.966 366 D HN 0.206 nan 8.370 nan 0.000 0.456 367 L N 0.155 121.310 121.223 -0.113 0.000 2.042 367 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 367 L C 2.566 179.367 176.870 -0.116 0.000 1.076 367 L CA 0.941 55.679 54.840 -0.170 0.000 0.749 367 L CB -0.331 41.526 42.059 -0.336 0.000 0.893 367 L HN 0.075 nan 8.230 nan 0.000 0.432 368 M N -0.185 119.346 119.600 -0.114 0.000 2.117 368 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 368 M C 1.840 178.127 176.300 -0.021 0.000 1.065 368 M CA 1.717 56.969 55.300 -0.080 0.000 1.114 368 M CB -0.098 32.402 32.600 -0.166 0.000 1.361 368 M HN 0.232 nan 8.290 nan 0.000 0.408 369 N N 0.368 119.058 118.700 -0.016 0.000 2.331 369 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 369 N C 1.147 176.668 175.510 0.019 0.000 1.019 369 N CA 1.107 54.170 53.050 0.022 0.000 0.881 369 N CB -0.225 38.278 38.487 0.028 0.000 0.972 369 N HN 0.598 nan 8.380 nan 0.000 0.435 370 Q N -0.516 119.282 119.800 -0.004 0.000 2.360 370 Q HA 0.222 4.562 4.340 -0.000 0.000 0.202 370 Q C 0.549 176.547 176.000 -0.003 0.000 0.915 370 Q CA 0.142 55.942 55.803 -0.006 0.000 0.943 370 Q CB 0.419 29.145 28.738 -0.021 0.000 1.064 370 Q HN 0.321 nan 8.270 nan 0.000 0.511 371 G N 1.715 110.517 108.800 0.004 0.000 2.225 371 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 371 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 371 G C 0.627 175.532 174.900 0.008 0.000 1.024 371 G CA 0.812 45.919 45.100 0.011 0.000 0.784 371 G HN 0.332 nan 8.290 nan 0.000 0.507 372 K N -0.279 120.120 120.400 -0.001 0.000 2.323 372 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 372 K C 1.589 178.258 176.600 0.115 0.000 1.043 372 K CA 0.952 57.257 56.287 0.031 0.000 0.997 372 K CB 0.208 32.704 32.500 -0.007 0.000 0.807 372 K HN 0.601 nan 8.250 nan 0.000 0.497 373 S N -0.795 114.934 115.700 0.049 0.000 2.664 373 S HA 0.438 4.908 4.470 -0.000 0.000 0.304 373 S C 0.795 175.451 174.600 0.095 0.000 1.099 373 S CA -0.923 57.355 58.200 0.130 0.000 1.003 373 S CB 1.449 64.643 63.200 -0.009 0.000 1.092 373 S HN -0.030 nan 8.310 nan 0.000 0.525 374 I N -0.154 120.482 120.570 0.110 0.000 3.649 374 I HA 0.320 4.490 4.170 -0.000 0.000 0.234 374 I C 0.585 176.739 176.117 0.062 0.000 1.053 374 I CA -0.158 61.188 61.300 0.076 0.000 1.538 374 I CB 0.104 38.147 38.000 0.071 0.000 1.445 374 I HN 0.361 nan 8.210 nan 0.000 0.464 375 R N 1.181 121.719 120.500 0.063 0.000 2.534 375 R HA 0.469 4.809 4.340 -0.000 0.000 0.301 375 R C -1.188 175.144 176.300 0.053 0.000 0.961 375 R CA -0.382 55.742 56.100 0.039 0.000 0.871 375 R CB 1.718 32.036 30.300 0.031 0.000 1.170 375 R HN 0.094 nan 8.270 nan 0.000 0.446 376 T N 3.975 118.539 114.554 0.017 0.000 2.771 376 T HA 0.413 4.762 4.350 -0.000 0.000 0.281 376 T C 0.487 175.182 174.700 -0.008 0.000 0.982 376 T CA -0.537 61.573 62.100 0.017 0.000 0.978 376 T CB 0.863 69.703 68.868 -0.047 0.000 0.930 376 T HN 0.202 nan 8.240 nan 0.000 0.447 377 I N 4.692 125.265 120.570 0.006 0.000 2.352 377 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 377 I C 0.091 176.197 176.117 -0.019 0.000 1.036 377 I CA -0.525 60.776 61.300 0.001 0.000 1.336 377 I CB 0.320 38.325 38.000 0.008 0.000 1.407 377 I HN 0.488 nan 8.210 nan 0.000 0.497 378 L N 6.754 127.961 121.223 -0.027 0.000 2.275 378 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 378 L C -0.167 176.672 176.870 -0.051 0.000 1.046 378 L CA -0.483 54.316 54.840 -0.067 0.000 0.805 378 L CB 1.403 43.390 42.059 -0.119 0.000 1.193 378 L HN 0.305 nan 8.230 nan 0.000 0.426 379 I N 3.155 123.692 120.570 -0.056 0.000 2.339 379 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 379 I C 0.208 176.304 176.117 -0.034 0.000 0.994 379 I CA -0.308 60.984 61.300 -0.014 0.000 1.191 379 I CB 1.106 39.115 38.000 0.016 0.000 1.343 379 I HN 0.365 nan 8.210 nan 0.000 0.458 380 F N 0.000 119.966 119.950 0.026 0.000 2.286 380 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 380 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 380 F CB 0.000 38.908 39.000 -0.154 0.000 1.145 380 F HN 0.000 nan 8.300 nan 0.000 0.574