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 2r9e_1_D DATA FIRST_RESID 5 DATA SEQUENCE EISKGLEDVN IKWTRLTTID GNKGILRYGG YSVEDIIASG AQDEEIQYLF DATA SEQUENCE LYGNLPTEQE LRKYKETVQK GYKIPDFVIN AIRQLPRESD AVAMQMAAVA DATA SEQUENCE AMAASETKFK WNKDTDRDVA AEMIGRMSAI TVNVYRHIMN MPAELPKPSD DATA SEQUENCE SYAESFLNAA FGRKATKEEI DAMNTALILY TDHEVPASTT AGLVAVSTLS DATA SEQUENCE DMYSGITAAL AALKGPLHGG AAEAAIAQFD EIKDPAMVEK WFNDNIINGK DATA SEQUENCE KRLMGFGHRV YKTYDPRAKI FKGIAEKLSS KKPEVHKVYE IATKLEDFGI DATA SEQUENCE KAFGSKGIYP NTDYFSGIVY MSIGFPLRNN IYTALFALSR VTGWQAHFIE DATA SEQUENCE YVEEQQRLIR PRAVYVGPAE RKYVPIAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.605 176.600 0.008 0.000 1.382 5 E CA 0.000 56.405 56.400 0.008 0.000 0.976 5 E CB 0.000 29.706 29.700 0.010 0.000 0.812 6 I N 2.476 123.049 120.570 0.005 0.000 2.441 6 I HA 0.145 4.306 4.170 -0.015 0.000 0.287 6 I C 0.002 176.121 176.117 0.003 0.000 1.049 6 I CA -0.347 60.955 61.300 0.004 0.000 1.381 6 I CB 1.492 39.492 38.000 0.001 0.000 1.409 6 I HN 0.034 nan 8.210 nan 0.000 0.523 7 S N 6.577 122.278 115.700 0.002 0.000 3.363 7 S HA 0.174 4.635 4.470 -0.015 0.000 0.267 7 S C -0.073 174.525 174.600 -0.004 0.000 1.288 7 S CA -0.749 57.451 58.200 0.001 0.000 0.948 7 S CB -0.427 62.773 63.200 0.001 0.000 1.397 7 S HN 0.409 nan 8.310 nan 0.000 0.493 8 K N 1.457 121.855 120.400 -0.003 0.000 2.436 8 K HA 0.243 4.554 4.320 -0.015 0.000 0.282 8 K C 1.317 177.911 176.600 -0.011 0.000 1.044 8 K CA 0.366 56.649 56.287 -0.007 0.000 1.028 8 K CB 0.147 32.644 32.500 -0.005 0.000 0.919 8 K HN 0.733 nan 8.250 nan 0.000 0.474 9 G N 2.884 111.674 108.800 -0.017 0.000 2.168 9 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.263 9 G HA3 -0.334 3.617 3.960 -0.015 0.000 0.263 9 G C 0.492 175.376 174.900 -0.027 0.000 0.977 9 G CA 0.191 45.276 45.100 -0.025 0.000 0.659 9 G HN 0.738 nan 8.290 nan 0.000 0.533 10 L N -1.097 120.114 121.223 -0.020 0.000 3.843 10 L HA -0.190 4.142 4.340 -0.015 0.000 0.411 10 L C 0.841 177.704 176.870 -0.012 0.000 1.205 10 L CA 1.061 55.891 54.840 -0.017 0.000 0.945 10 L CB -1.395 40.649 42.059 -0.025 0.000 1.929 10 L HN 0.762 nan 8.230 nan 0.000 0.934 11 E N 1.251 121.446 120.200 -0.008 0.000 2.480 11 E HA -0.044 4.298 4.350 -0.015 0.000 0.258 11 E C 0.868 177.471 176.600 0.005 0.000 0.984 11 E CA 0.284 56.683 56.400 -0.002 0.000 0.930 11 E CB 0.392 30.093 29.700 0.003 0.000 0.936 11 E HN 0.244 nan 8.360 nan 0.000 0.466 12 D N 1.667 122.072 120.400 0.008 0.000 3.070 12 D HA -0.177 4.454 4.640 -0.015 0.000 0.220 12 D C -0.575 175.735 176.300 0.015 0.000 1.176 12 D CA 0.824 54.832 54.000 0.014 0.000 0.924 12 D CB -1.200 39.611 40.800 0.019 0.000 1.124 12 D HN 0.186 nan 8.370 nan 0.000 0.411 13 V N 1.377 121.297 119.914 0.010 0.000 2.555 13 V HA 0.106 4.217 4.120 -0.015 0.000 0.286 13 V C 0.831 176.936 176.094 0.018 0.000 1.044 13 V CA -0.406 61.901 62.300 0.013 0.000 1.026 13 V CB 1.302 33.128 31.823 0.005 0.000 0.981 13 V HN 0.050 nan 8.190 nan 0.000 0.480 14 N N 4.169 122.888 118.700 0.031 0.000 2.414 14 N HA 0.317 5.048 4.740 -0.015 0.000 0.256 14 N C 0.576 176.114 175.510 0.047 0.000 1.029 14 N CA -0.196 52.881 53.050 0.045 0.000 0.948 14 N CB 2.049 40.575 38.487 0.065 0.000 1.102 14 N HN 0.734 nan 8.380 nan 0.000 0.496 15 I N 1.666 122.258 120.570 0.037 0.000 3.645 15 I HA 0.034 4.196 4.170 -0.015 0.000 0.300 15 I C 0.304 176.466 176.117 0.075 0.000 1.260 15 I CA 0.586 61.904 61.300 0.030 0.000 1.365 15 I CB 0.195 38.180 38.000 -0.025 0.000 1.077 15 I HN 0.518 nan 8.210 nan 0.000 0.439 16 K N -0.340 120.105 120.400 0.076 0.000 2.672 16 K HA 0.175 4.486 4.320 -0.015 0.000 0.295 16 K C -1.592 175.065 176.600 0.095 0.000 1.042 16 K CA -0.954 55.356 56.287 0.040 0.000 0.869 16 K CB 0.509 33.040 32.500 0.051 0.000 1.541 16 K HN 0.104 nan 8.250 nan 0.000 0.396 17 W N 0.440 121.805 121.300 0.109 0.000 2.436 17 W HA 0.708 5.359 4.660 -0.015 0.000 0.347 17 W C -1.016 175.568 176.519 0.109 0.000 1.136 17 W CA -0.818 56.577 57.345 0.084 0.000 1.286 17 W CB 1.384 30.870 29.460 0.045 0.000 1.253 17 W HN 0.600 nan 8.180 nan 0.000 0.617 18 T N 0.847 115.703 114.554 0.504 0.000 2.923 18 T HA 0.365 4.706 4.350 -0.015 0.000 0.311 18 T C 0.213 175.114 174.700 0.335 0.000 1.183 18 T CA -0.634 61.698 62.100 0.385 0.000 1.020 18 T CB 1.695 70.738 68.868 0.293 0.000 1.165 18 T HN 0.542 nan 8.240 nan 0.000 0.482 19 R N 2.748 123.399 120.500 0.251 0.000 2.397 19 R HA 0.344 4.675 4.340 -0.015 0.000 0.241 19 R C 1.591 177.898 176.300 0.011 0.000 0.914 19 R CA 0.045 56.213 56.100 0.114 0.000 1.071 19 R CB 0.180 30.534 30.300 0.090 0.000 1.116 19 R HN 0.495 nan 8.270 nan 0.000 0.524 20 L N -0.270 120.950 121.223 -0.005 0.000 2.102 20 L HA 0.088 4.419 4.340 -0.015 0.000 0.202 20 L C 0.404 177.262 176.870 -0.020 0.000 1.076 20 L CA 1.002 55.759 54.840 -0.138 0.000 0.761 20 L CB 0.142 42.088 42.059 -0.189 0.000 0.921 20 L HN -0.035 nan 8.230 nan 0.000 0.444 21 T N -1.432 113.223 114.554 0.169 0.000 2.982 21 T HA 0.336 4.677 4.350 -0.015 0.000 0.321 21 T C -0.805 174.014 174.700 0.199 0.000 1.229 21 T CA -0.404 61.873 62.100 0.295 0.000 1.044 21 T CB 2.723 71.868 68.868 0.463 0.000 1.184 21 T HN -0.110 nan 8.240 nan 0.000 0.477 22 T N 2.461 117.112 114.554 0.162 0.000 2.876 22 T HA 0.788 5.130 4.350 -0.015 0.000 0.289 22 T C -1.247 173.492 174.700 0.065 0.000 1.014 22 T CA -0.575 61.581 62.100 0.092 0.000 0.986 22 T CB 0.455 69.362 68.868 0.066 0.000 1.021 22 T HN 0.470 nan 8.240 nan 0.000 0.458 23 I N 3.628 124.205 120.570 0.012 0.000 2.465 23 I HA 0.395 4.556 4.170 -0.015 0.000 0.291 23 I C -0.654 175.472 176.117 0.014 0.000 1.014 23 I CA -0.875 60.415 61.300 -0.016 0.000 1.093 23 I CB 1.963 39.825 38.000 -0.230 0.000 1.267 23 I HN 0.488 nan 8.210 nan 0.000 0.431 24 D N 4.776 125.226 120.400 0.083 0.000 2.427 24 D HA 0.261 4.892 4.640 -0.015 0.000 0.226 24 D C 0.969 177.352 176.300 0.139 0.000 1.076 24 D CA -0.290 53.758 54.000 0.081 0.000 0.849 24 D CB 1.923 42.766 40.800 0.072 0.000 1.052 24 D HN 0.731 nan 8.370 nan 0.000 0.515 25 G N 3.653 112.502 108.800 0.082 0.000 2.448 25 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.218 25 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.218 25 G C 1.287 176.296 174.900 0.182 0.000 1.135 25 G CA 0.231 45.408 45.100 0.128 0.000 0.784 25 G HN 0.484 nan 8.290 nan 0.000 0.543 26 N N -0.009 118.761 118.700 0.116 0.000 2.290 26 N HA 0.043 4.774 4.740 -0.015 0.000 0.179 26 N C 1.899 177.451 175.510 0.070 0.000 1.016 26 N CA 0.574 53.679 53.050 0.092 0.000 0.871 26 N CB 0.063 38.591 38.487 0.068 0.000 0.987 26 N HN 0.160 nan 8.380 nan 0.000 0.431 27 K N 0.009 120.449 120.400 0.068 0.000 2.379 27 K HA 0.166 4.478 4.320 -0.015 0.000 0.194 27 K C 0.428 177.046 176.600 0.029 0.000 1.031 27 K CA 0.372 56.680 56.287 0.035 0.000 1.037 27 K CB 0.716 33.232 32.500 0.027 0.000 0.824 27 K HN 0.204 nan 8.250 nan 0.000 0.516 28 G N 2.606 111.464 108.800 0.096 0.000 2.289 28 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.280 28 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.280 28 G C -0.187 174.724 174.900 0.019 0.000 1.089 28 G CA -0.117 45.004 45.100 0.034 0.000 0.939 28 G HN 0.238 nan 8.290 nan 0.000 0.499 29 I N -0.186 120.459 120.570 0.126 0.000 2.378 29 I HA 0.606 4.768 4.170 -0.015 0.000 0.291 29 I C -0.192 176.008 176.117 0.138 0.000 0.992 29 I CA -1.186 60.158 61.300 0.075 0.000 1.154 29 I CB 1.780 39.806 38.000 0.044 0.000 1.315 29 I HN 0.122 nan 8.210 nan 0.000 0.448 30 L N 7.701 128.972 121.223 0.079 0.000 2.381 30 L HA 0.605 4.937 4.340 -0.015 0.000 0.274 30 L C -0.971 175.880 176.870 -0.030 0.000 0.988 30 L CA -0.173 54.718 54.840 0.086 0.000 0.824 30 L CB 1.277 43.411 42.059 0.125 0.000 1.263 30 L HN 0.522 nan 8.230 nan 0.000 0.410 31 R N 4.565 125.072 120.500 0.012 0.000 2.686 31 R HA 0.454 4.785 4.340 -0.015 0.000 0.283 31 R C -1.603 174.803 176.300 0.177 0.000 0.978 31 R CA -0.623 55.485 56.100 0.014 0.000 0.897 31 R CB 2.109 32.425 30.300 0.027 0.000 1.192 31 R HN 0.599 nan 8.270 nan 0.000 0.457 32 Y N 0.298 120.685 120.300 0.145 0.000 2.369 32 Y HA 0.230 4.772 4.550 -0.014 0.000 0.337 32 Y C 1.239 177.144 175.900 0.008 0.000 0.961 32 Y CA -0.642 57.523 58.100 0.107 0.000 1.186 32 Y CB 2.042 40.652 38.460 0.249 0.000 1.139 32 Y HN 1.033 nan 8.280 nan 0.000 0.494 33 G N 2.378 111.194 108.800 0.025 0.000 2.283 33 G HA2 -0.156 3.795 3.960 -0.015 0.000 0.280 33 G HA3 -0.156 3.795 3.960 -0.015 0.000 0.280 33 G C 1.020 175.800 174.900 -0.200 0.000 1.029 33 G CA 0.615 45.668 45.100 -0.078 0.000 0.840 33 G HN 1.466 nan 8.290 nan 0.000 0.505 34 G N -2.419 106.289 108.800 -0.154 0.000 2.241 34 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.244 34 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.244 34 G C 0.323 175.056 174.900 -0.279 0.000 0.998 34 G CA 0.611 45.556 45.100 -0.258 0.000 0.621 34 G HN 1.259 nan 8.290 nan 0.000 0.519 35 Y N 2.533 122.850 120.300 0.029 0.000 2.327 35 Y HA 0.545 5.086 4.550 -0.015 0.000 0.336 35 Y C 1.177 177.071 175.900 -0.010 0.000 1.035 35 Y CA -0.546 57.565 58.100 0.019 0.000 1.165 35 Y CB 1.267 39.755 38.460 0.047 0.000 1.181 35 Y HN 0.376 nan 8.280 nan 0.000 0.494 36 S N 1.217 116.977 115.700 0.100 0.000 2.562 36 S HA 0.096 4.557 4.470 -0.015 0.000 0.281 36 S C 0.959 175.532 174.600 -0.045 0.000 1.333 36 S CA -0.761 57.439 58.200 -0.001 0.000 1.052 36 S CB 1.094 64.284 63.200 -0.017 0.000 0.884 36 S HN 0.540 nan 8.310 nan 0.000 0.506 37 V N 2.900 122.715 119.914 -0.166 0.000 2.490 37 V HA -0.151 3.960 4.120 -0.015 0.000 0.250 37 V C 2.478 178.491 176.094 -0.136 0.000 1.061 37 V CA 2.277 64.444 62.300 -0.220 0.000 1.064 37 V CB -1.232 30.371 31.823 -0.367 0.000 0.670 37 V HN 0.901 nan 8.190 nan 0.000 0.461 38 E N -0.071 120.060 120.200 -0.115 0.000 2.051 38 E HA -0.229 4.112 4.350 -0.015 0.000 0.192 38 E C 2.034 178.593 176.600 -0.069 0.000 0.991 38 E CA 1.466 57.805 56.400 -0.100 0.000 0.799 38 E CB -0.331 29.313 29.700 -0.093 0.000 0.748 38 E HN 0.557 nan 8.360 nan 0.000 0.449 39 D N 0.304 120.680 120.400 -0.040 0.000 2.097 39 D HA -0.136 4.495 4.640 -0.015 0.000 0.195 39 D C 1.794 178.080 176.300 -0.024 0.000 0.989 39 D CA 0.949 54.940 54.000 -0.016 0.000 0.827 39 D CB -0.098 40.720 40.800 0.029 0.000 0.966 39 D HN 0.146 nan 8.370 nan 0.000 0.456 40 I N 0.357 120.915 120.570 -0.020 0.000 2.163 40 I HA -0.256 3.905 4.170 -0.015 0.000 0.243 40 I C 2.205 178.299 176.117 -0.039 0.000 1.085 40 I CA 0.531 61.816 61.300 -0.025 0.000 1.347 40 I CB -0.151 37.863 38.000 0.022 0.000 1.044 40 I HN 0.095 nan 8.210 nan 0.000 0.408 41 I N 1.004 121.539 120.570 -0.058 0.000 2.286 41 I HA -0.192 3.969 4.170 -0.015 0.000 0.245 41 I C 2.854 178.933 176.117 -0.064 0.000 1.104 41 I CA 1.524 62.780 61.300 -0.073 0.000 1.397 41 I CB -1.644 36.286 38.000 -0.116 0.000 1.072 41 I HN 0.157 nan 8.210 nan 0.000 0.417 42 A N 0.398 123.181 122.820 -0.062 0.000 1.972 42 A HA -0.149 4.162 4.320 -0.015 0.000 0.219 42 A C 2.438 179.997 177.584 -0.043 0.000 1.169 42 A CA 1.911 53.916 52.037 -0.054 0.000 0.635 42 A CB -0.667 18.302 19.000 -0.050 0.000 0.810 42 A HN 0.438 nan 8.150 nan 0.000 0.446 43 S N -1.436 114.240 115.700 -0.041 0.000 2.561 43 S HA 0.307 4.768 4.470 -0.015 0.000 0.225 43 S C 1.440 176.020 174.600 -0.035 0.000 0.977 43 S CA 0.790 58.967 58.200 -0.038 0.000 0.926 43 S CB -0.165 63.007 63.200 -0.046 0.000 0.769 43 S HN 1.653 nan 8.310 nan 0.000 0.533 44 G N 1.713 110.494 108.800 -0.032 0.000 2.160 44 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.251 44 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.251 44 G C 0.196 175.087 174.900 -0.016 0.000 1.008 44 G CA -0.012 45.075 45.100 -0.022 0.000 0.724 44 G HN 0.892 nan 8.290 nan 0.000 0.514 45 A N -0.455 122.351 122.820 -0.023 0.000 2.561 45 A HA 0.442 4.754 4.320 -0.015 0.000 0.234 45 A C 0.807 178.397 177.584 0.008 0.000 1.055 45 A CA 0.721 52.746 52.037 -0.020 0.000 0.756 45 A CB 0.261 19.243 19.000 -0.031 0.000 0.986 45 A HN 0.631 nan 8.150 nan 0.000 0.505 46 Q N 0.342 120.153 119.800 0.019 0.000 2.340 46 Q HA 0.055 4.386 4.340 -0.015 0.000 0.249 46 Q C 0.427 176.462 176.000 0.057 0.000 0.957 46 Q CA -0.037 55.797 55.803 0.051 0.000 0.882 46 Q CB 0.991 29.766 28.738 0.063 0.000 1.235 46 Q HN 0.913 nan 8.270 nan 0.000 0.439 47 D N 2.042 122.489 120.400 0.078 0.000 2.149 47 D HA -0.211 4.420 4.640 -0.015 0.000 0.198 47 D C 0.915 177.234 176.300 0.032 0.000 0.990 47 D CA 1.731 55.763 54.000 0.054 0.000 0.839 47 D CB 0.440 41.277 40.800 0.061 0.000 0.948 47 D HN 0.541 nan 8.370 nan 0.000 0.460 48 E N 0.359 120.602 120.200 0.072 0.000 2.118 48 E HA -0.185 4.157 4.350 -0.015 0.000 0.195 48 E C 2.048 178.706 176.600 0.097 0.000 0.992 48 E CA 1.188 57.675 56.400 0.144 0.000 0.804 48 E CB -0.167 29.682 29.700 0.249 0.000 0.741 48 E HN 0.516 nan 8.360 nan 0.000 0.458 49 E N 0.110 120.338 120.200 0.048 0.000 2.077 49 E HA -0.171 4.171 4.350 -0.015 0.000 0.193 49 E C 1.816 178.444 176.600 0.046 0.000 0.989 49 E CA 0.815 57.214 56.400 -0.001 0.000 0.800 49 E CB -0.041 29.636 29.700 -0.038 0.000 0.746 49 E HN 0.222 nan 8.360 nan 0.000 0.452 50 I N 1.386 121.997 120.570 0.069 0.000 2.353 50 I HA -0.206 3.955 4.170 -0.015 0.000 0.248 50 I C 2.249 178.473 176.117 0.178 0.000 1.119 50 I CA 1.313 62.700 61.300 0.146 0.000 1.417 50 I CB -1.232 36.865 38.000 0.161 0.000 1.078 50 I HN 0.140 nan 8.210 nan 0.000 0.421 51 Q N -0.292 119.541 119.800 0.056 0.000 2.096 51 Q HA -0.267 4.064 4.340 -0.015 0.000 0.204 51 Q C 2.301 178.278 176.000 -0.038 0.000 0.982 51 Q CA 1.985 57.797 55.803 0.015 0.000 0.850 51 Q CB -0.487 28.277 28.738 0.044 0.000 0.901 51 Q HN 0.506 nan 8.270 nan 0.000 0.422 52 Y N 1.184 121.287 120.300 -0.328 0.000 2.145 52 Y HA -0.258 4.283 4.550 -0.015 0.000 0.286 52 Y C 2.070 177.959 175.900 -0.018 0.000 1.145 52 Y CA 1.271 59.159 58.100 -0.353 0.000 1.148 52 Y CB -0.306 37.884 38.460 -0.449 0.000 0.981 52 Y HN 0.132 nan 8.280 nan 0.000 0.507 53 L N -0.398 120.961 121.223 0.227 0.000 2.013 53 L HA -0.263 4.068 4.340 -0.015 0.000 0.212 53 L C 2.073 178.912 176.870 -0.052 0.000 1.073 53 L CA 2.035 56.953 54.840 0.131 0.000 0.753 53 L CB -1.194 40.929 42.059 0.106 0.000 0.890 53 L HN 0.246 nan 8.230 nan 0.000 0.432 54 F N -0.908 118.992 119.950 -0.082 0.000 2.134 54 F HA -0.193 4.325 4.527 -0.015 0.000 0.299 54 F C 2.245 177.932 175.800 -0.189 0.000 1.097 54 F CA 1.521 59.435 58.000 -0.143 0.000 1.264 54 F CB -0.318 38.571 39.000 -0.186 0.000 1.001 54 F HN 0.044 nan 8.300 nan 0.000 0.479 55 L N -2.210 118.951 121.223 -0.104 0.000 2.131 55 L HA -0.161 4.171 4.340 -0.015 0.000 0.206 55 L C 1.531 178.026 176.870 -0.624 0.000 1.087 55 L CA 1.246 55.865 54.840 -0.369 0.000 0.767 55 L CB -0.418 41.355 42.059 -0.477 0.000 0.917 55 L HN 0.175 nan 8.230 nan 0.000 0.441 56 Y N -1.282 118.824 120.300 -0.325 0.000 2.444 56 Y HA 0.272 4.813 4.550 -0.015 0.000 0.252 56 Y C 1.768 177.582 175.900 -0.143 0.000 1.091 56 Y CA 0.444 58.354 58.100 -0.315 0.000 1.276 56 Y CB 0.855 38.893 38.460 -0.704 0.000 1.170 56 Y HN 0.177 nan 8.280 nan 0.000 0.517 57 G N 0.856 109.656 108.800 0.001 0.000 2.175 57 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.244 57 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.244 57 G C -0.187 174.760 174.900 0.079 0.000 0.982 57 G CA 0.149 45.254 45.100 0.009 0.000 0.641 57 G HN 0.448 nan 8.290 nan 0.000 0.527 58 N N -0.668 118.135 118.700 0.171 0.000 2.591 58 N HA 0.516 5.247 4.740 -0.015 0.000 0.263 58 N C -0.473 175.201 175.510 0.274 0.000 1.308 58 N CA -1.052 52.127 53.050 0.216 0.000 0.837 58 N CB 1.396 39.992 38.487 0.180 0.000 1.548 58 N HN 0.115 nan 8.380 nan 0.000 0.493 59 L N 0.780 122.101 121.223 0.162 0.000 2.456 59 L HA 0.280 4.611 4.340 -0.015 0.000 0.272 59 L C -1.854 174.952 176.870 -0.107 0.000 1.189 59 L CA -1.313 53.538 54.840 0.018 0.000 0.846 59 L CB 0.225 42.221 42.059 -0.106 0.000 1.111 59 L HN 0.397 nan 8.230 nan 0.000 0.475 60 P HA 0.161 nan 4.420 nan 0.000 0.281 60 P C -0.483 176.595 177.300 -0.371 0.000 1.249 60 P CA -0.553 62.093 63.100 -0.756 0.000 0.810 60 P CB 0.975 31.828 31.700 -1.412 0.000 1.008 61 T N -1.156 113.227 114.554 -0.286 0.000 2.701 61 T HA 0.059 4.400 4.350 -0.015 0.000 0.303 61 T C 1.372 175.969 174.700 -0.171 0.000 1.030 61 T CA -0.313 61.684 62.100 -0.172 0.000 1.010 61 T CB 0.243 69.043 68.868 -0.114 0.000 1.007 61 T HN 0.372 nan 8.240 nan 0.000 0.532 62 E N 0.260 120.397 120.200 -0.106 0.000 2.085 62 E HA -0.235 4.107 4.350 -0.015 0.000 0.194 62 E C 2.087 178.644 176.600 -0.072 0.000 0.994 62 E CA 1.618 57.970 56.400 -0.079 0.000 0.801 62 E CB -0.315 29.357 29.700 -0.048 0.000 0.743 62 E HN 0.776 nan 8.360 nan 0.000 0.453 63 Q N 1.281 121.041 119.800 -0.067 0.000 2.079 63 Q HA -0.148 4.183 4.340 -0.015 0.000 0.200 63 Q C 1.789 177.756 176.000 -0.056 0.000 0.974 63 Q CA 1.647 57.423 55.803 -0.045 0.000 0.840 63 Q CB -0.035 28.683 28.738 -0.034 0.000 0.898 63 Q HN 0.300 nan 8.270 nan 0.000 0.430 64 E N -0.419 119.713 120.200 -0.114 0.000 2.110 64 E HA -0.181 4.160 4.350 -0.015 0.000 0.193 64 E C 1.827 178.349 176.600 -0.130 0.000 0.988 64 E CA 1.076 57.389 56.400 -0.146 0.000 0.804 64 E CB -0.167 29.345 29.700 -0.313 0.000 0.745 64 E HN 0.285 nan 8.360 nan 0.000 0.458 65 L N 1.619 122.731 121.223 -0.185 0.000 2.056 65 L HA -0.165 4.167 4.340 -0.015 0.000 0.207 65 L C 2.422 179.331 176.870 0.066 0.000 1.078 65 L CA 1.745 56.542 54.840 -0.072 0.000 0.749 65 L CB -0.322 41.677 42.059 -0.101 0.000 0.901 65 L HN -0.007 nan 8.230 nan 0.000 0.433 66 R N -0.949 119.565 120.500 0.022 0.000 2.096 66 R HA -0.132 4.199 4.340 -0.015 0.000 0.235 66 R C 1.938 178.268 176.300 0.050 0.000 1.127 66 R CA 1.199 57.321 56.100 0.037 0.000 0.968 66 R CB -0.504 29.806 30.300 0.016 0.000 0.861 66 R HN 0.179 nan 8.270 nan 0.000 0.440 67 K N 0.363 120.799 120.400 0.059 0.000 2.103 67 K HA -0.161 4.151 4.320 -0.015 0.000 0.204 67 K C 1.926 178.590 176.600 0.107 0.000 1.052 67 K CA 1.399 57.726 56.287 0.068 0.000 0.945 67 K CB -0.557 31.983 32.500 0.065 0.000 0.722 67 K HN 0.343 nan 8.250 nan 0.000 0.443 68 Y N 2.294 122.639 120.300 0.075 0.000 2.145 68 Y HA -0.250 4.291 4.550 -0.015 0.000 0.286 68 Y C 2.091 178.050 175.900 0.098 0.000 1.145 68 Y CA 1.820 60.007 58.100 0.144 0.000 1.148 68 Y CB 0.038 38.671 38.460 0.290 0.000 0.981 68 Y HN -0.049 nan 8.280 nan 0.000 0.507 69 K N 0.282 120.664 120.400 -0.030 0.000 2.074 69 K HA -0.234 4.077 4.320 -0.015 0.000 0.209 69 K C 1.893 178.399 176.600 -0.157 0.000 1.048 69 K CA 2.103 58.326 56.287 -0.106 0.000 0.926 69 K CB -0.217 32.310 32.500 0.045 0.000 0.713 69 K HN 0.529 nan 8.250 nan 0.000 0.444 70 E N -0.081 120.064 120.200 -0.092 0.000 2.085 70 E HA -0.173 4.168 4.350 -0.015 0.000 0.194 70 E C 2.025 178.543 176.600 -0.136 0.000 0.994 70 E CA 1.683 58.029 56.400 -0.090 0.000 0.801 70 E CB -0.180 29.500 29.700 -0.035 0.000 0.743 70 E HN 0.291 nan 8.360 nan 0.000 0.453 71 T N 0.969 115.432 114.554 -0.151 0.000 2.708 71 T HA -0.138 4.204 4.350 -0.015 0.000 0.266 71 T C 2.156 176.721 174.700 -0.225 0.000 1.037 71 T CA 1.150 63.160 62.100 -0.150 0.000 1.146 71 T CB -0.315 68.494 68.868 -0.098 0.000 0.865 71 T HN -0.026 nan 8.240 nan 0.000 0.435 72 V N 1.707 121.394 119.914 -0.378 0.000 2.287 72 V HA -0.256 3.855 4.120 -0.015 0.000 0.248 72 V C 2.564 178.410 176.094 -0.414 0.000 1.053 72 V CA 1.819 63.917 62.300 -0.337 0.000 1.027 72 V CB -0.726 30.890 31.823 -0.345 0.000 0.646 72 V HN 0.534 nan 8.190 nan 0.000 0.447 73 Q N -0.584 118.900 119.800 -0.527 0.000 2.364 73 Q HA -0.193 4.138 4.340 -0.015 0.000 0.209 73 Q C 2.158 177.900 176.000 -0.430 0.000 0.977 73 Q CA 1.000 56.305 55.803 -0.829 0.000 0.885 73 Q CB -0.206 28.252 28.738 -0.466 0.000 0.941 73 Q HN 0.616 nan 8.270 nan 0.000 0.464 74 K N -0.342 119.920 120.400 -0.231 0.000 2.280 74 K HA -0.095 4.216 4.320 -0.015 0.000 0.202 74 K C 1.892 178.461 176.600 -0.052 0.000 1.047 74 K CA 1.045 57.273 56.287 -0.099 0.000 0.942 74 K CB -0.073 32.394 32.500 -0.054 0.000 0.739 74 K HN 0.264 nan 8.250 nan 0.000 0.457 75 G N -0.394 108.361 108.800 -0.076 0.000 2.712 75 G HA2 -0.149 3.802 3.960 -0.015 0.000 0.212 75 G HA3 -0.149 3.802 3.960 -0.015 0.000 0.212 75 G C 1.023 176.033 174.900 0.183 0.000 1.142 75 G CA 0.008 45.138 45.100 0.050 0.000 0.789 75 G HN 0.340 nan 8.290 nan 0.000 0.535 76 Y N 0.302 120.622 120.300 0.033 0.000 2.421 76 Y HA 0.043 4.584 4.550 -0.015 0.000 0.292 76 Y C 0.828 176.730 175.900 0.003 0.000 1.136 76 Y CA 0.141 58.254 58.100 0.021 0.000 1.255 76 Y CB 0.264 38.735 38.460 0.017 0.000 0.991 76 Y HN 0.029 nan 8.280 nan 0.000 0.552 77 K N 1.972 122.462 120.400 0.150 0.000 2.266 77 K HA 0.282 4.594 4.320 -0.015 0.000 0.274 77 K C -0.586 176.025 176.600 0.019 0.000 1.090 77 K CA -0.113 56.214 56.287 0.065 0.000 0.925 77 K CB 0.401 32.928 32.500 0.044 0.000 1.225 77 K HN 0.165 nan 8.250 nan 0.000 0.458 78 I N -0.382 120.180 120.570 -0.014 0.000 2.562 78 I HA 0.610 4.771 4.170 -0.015 0.000 0.301 78 I C -2.298 173.725 176.117 -0.157 0.000 1.003 78 I CA -2.940 58.309 61.300 -0.084 0.000 1.127 78 I CB 1.270 39.223 38.000 -0.079 0.000 1.304 78 I HN 0.268 nan 8.210 nan 0.000 0.446 79 P HA 0.082 nan 4.420 nan 0.000 0.269 79 P C -0.076 177.006 177.300 -0.364 0.000 1.217 79 P CA -0.116 62.757 63.100 -0.379 0.000 0.783 79 P CB 0.529 31.742 31.700 -0.811 0.000 0.898 80 D N 0.368 120.644 120.400 -0.207 0.000 2.178 80 D HA -0.123 4.509 4.640 -0.015 0.000 0.201 80 D C 1.629 177.877 176.300 -0.086 0.000 0.980 80 D CA 1.315 55.252 54.000 -0.105 0.000 0.842 80 D CB -0.299 40.493 40.800 -0.014 0.000 0.948 80 D HN 0.491 nan 8.370 nan 0.000 0.472 81 F N -0.087 119.847 119.950 -0.028 0.000 2.325 81 F HA -0.031 4.488 4.527 -0.014 0.000 0.299 81 F C 2.036 177.813 175.800 -0.039 0.000 1.090 81 F CA 0.271 58.251 58.000 -0.034 0.000 1.392 81 F CB -0.971 38.008 39.000 -0.034 0.000 1.053 81 F HN -0.230 nan 8.300 nan 0.000 0.521 82 V N 1.610 121.244 119.914 -0.467 0.000 2.307 82 V HA -0.268 3.844 4.120 -0.015 0.000 0.245 82 V C 2.575 178.595 176.094 -0.123 0.000 1.045 82 V CA 2.057 64.202 62.300 -0.259 0.000 1.024 82 V CB -0.604 31.001 31.823 -0.363 0.000 0.651 82 V HN 0.420 nan 8.190 nan 0.000 0.449 83 I N 0.628 121.118 120.570 -0.132 0.000 2.226 83 I HA -0.253 3.909 4.170 -0.015 0.000 0.245 83 I C 2.380 178.449 176.117 -0.081 0.000 1.100 83 I CA 1.904 63.152 61.300 -0.087 0.000 1.374 83 I CB -0.497 37.457 38.000 -0.077 0.000 1.057 83 I HN 0.367 nan 8.210 nan 0.000 0.413 84 N N 1.126 119.795 118.700 -0.052 0.000 2.309 84 N HA -0.105 4.626 4.740 -0.015 0.000 0.182 84 N C 1.758 177.242 175.510 -0.042 0.000 1.018 84 N CA 1.262 54.287 53.050 -0.042 0.000 0.876 84 N CB -0.049 38.444 38.487 0.010 0.000 0.972 84 N HN 0.323 nan 8.380 nan 0.000 0.434 85 A N 0.030 122.846 122.820 -0.007 0.000 1.978 85 A HA -0.081 4.231 4.320 -0.015 0.000 0.220 85 A C 2.160 179.717 177.584 -0.044 0.000 1.170 85 A CA 1.056 53.093 52.037 0.001 0.000 0.636 85 A CB -0.501 18.520 19.000 0.036 0.000 0.810 85 A HN 0.379 nan 8.150 nan 0.000 0.448 86 I N -1.644 118.875 120.570 -0.085 0.000 2.385 86 I HA -0.095 4.066 4.170 -0.015 0.000 0.244 86 I C 2.561 178.464 176.117 -0.356 0.000 1.089 86 I CA 0.751 61.976 61.300 -0.125 0.000 1.410 86 I CB -0.239 37.710 38.000 -0.085 0.000 1.117 86 I HN 0.153 nan 8.210 nan 0.000 0.429 87 R N 0.838 121.081 120.500 -0.430 0.000 2.237 87 R HA -0.167 4.164 4.340 -0.015 0.000 0.219 87 R C 2.048 178.091 176.300 -0.428 0.000 1.080 87 R CA 1.064 56.728 56.100 -0.726 0.000 0.995 87 R CB -0.198 29.892 30.300 -0.350 0.000 0.875 87 R HN 0.500 nan 8.270 nan 0.000 0.462 88 Q N 0.215 119.892 119.800 -0.206 0.000 2.451 88 Q HA 0.047 4.379 4.340 -0.015 0.000 0.206 88 Q C 0.190 176.174 176.000 -0.027 0.000 0.947 88 Q CA 0.602 56.357 55.803 -0.079 0.000 0.937 88 Q CB 0.071 28.784 28.738 -0.042 0.000 1.025 88 Q HN 0.189 nan 8.270 nan 0.000 0.511 89 L N 1.836 123.042 121.223 -0.029 0.000 2.418 89 L HA 0.429 4.760 4.340 -0.015 0.000 0.265 89 L C -2.059 174.923 176.870 0.186 0.000 1.143 89 L CA -2.631 52.251 54.840 0.069 0.000 0.809 89 L CB 0.137 42.240 42.059 0.073 0.000 1.124 89 L HN -0.025 nan 8.230 nan 0.000 0.456 90 P HA 0.018 nan 4.420 nan 0.000 0.268 90 P C -0.033 177.305 177.300 0.062 0.000 1.204 90 P CA -0.190 62.960 63.100 0.083 0.000 0.768 90 P CB 0.434 32.155 31.700 0.035 0.000 0.842 91 R N 2.891 123.356 120.500 -0.060 0.000 2.280 91 R HA -0.114 4.218 4.340 -0.015 0.000 0.207 91 R C 0.747 176.961 176.300 -0.144 0.000 1.043 91 R CA 1.194 57.135 56.100 -0.265 0.000 1.006 91 R CB -0.478 29.514 30.300 -0.513 0.000 0.885 91 R HN 0.372 nan 8.270 nan 0.000 0.467 92 E N 0.751 120.907 120.200 -0.073 0.000 2.516 92 E HA 0.051 4.392 4.350 -0.015 0.000 0.199 92 E C -0.122 176.461 176.600 -0.029 0.000 1.069 92 E CA 0.263 56.633 56.400 -0.049 0.000 0.876 92 E CB 0.187 29.868 29.700 -0.033 0.000 0.843 92 E HN 0.121 nan 8.360 nan 0.000 0.530 93 S N 1.325 117.017 115.700 -0.013 0.000 2.584 93 S HA -0.047 4.414 4.470 -0.015 0.000 0.270 93 S C 0.174 174.774 174.600 -0.001 0.000 1.346 93 S CA -0.569 57.634 58.200 0.006 0.000 1.018 93 S CB 0.437 63.658 63.200 0.035 0.000 0.899 93 S HN 0.318 nan 8.310 nan 0.000 0.542 94 D N 0.683 121.083 120.400 -0.001 0.000 2.424 94 D HA 0.128 4.759 4.640 -0.015 0.000 0.244 94 D C 0.996 177.299 176.300 0.005 0.000 1.134 94 D CA -0.020 53.977 54.000 -0.006 0.000 0.881 94 D CB 1.115 41.910 40.800 -0.009 0.000 1.191 94 D HN 0.501 nan 8.370 nan 0.000 0.445 95 A N 3.808 126.628 122.820 0.000 0.000 1.933 95 A HA -0.125 4.186 4.320 -0.015 0.000 0.218 95 A C 2.294 179.887 177.584 0.015 0.000 1.175 95 A CA 1.247 53.294 52.037 0.017 0.000 0.628 95 A CB -0.426 18.580 19.000 0.010 0.000 0.814 95 A HN 0.544 nan 8.150 nan 0.000 0.444 96 V N -0.203 119.710 119.914 -0.002 0.000 2.358 96 V HA -0.202 3.909 4.120 -0.015 0.000 0.246 96 V C 3.025 179.124 176.094 0.009 0.000 1.047 96 V CA 1.736 64.036 62.300 -0.001 0.000 1.035 96 V CB -1.287 30.522 31.823 -0.023 0.000 0.658 96 V HN 0.596 nan 8.190 nan 0.000 0.452 97 A N -0.233 122.589 122.820 0.004 0.000 1.940 97 A HA -0.247 4.064 4.320 -0.015 0.000 0.219 97 A C 2.225 179.821 177.584 0.019 0.000 1.176 97 A CA 2.287 54.328 52.037 0.007 0.000 0.631 97 A CB -0.507 18.495 19.000 0.004 0.000 0.814 97 A HN 0.532 nan 8.150 nan 0.000 0.446 98 M N -1.274 118.344 119.600 0.031 0.000 2.254 98 M HA -0.156 4.315 4.480 -0.015 0.000 0.265 98 M C 2.334 178.658 176.300 0.039 0.000 1.066 98 M CA 1.310 56.635 55.300 0.042 0.000 1.123 98 M CB -0.321 32.321 32.600 0.069 0.000 1.388 98 M HN 0.469 nan 8.290 nan 0.000 0.425 99 Q N 0.165 119.990 119.800 0.042 0.000 2.079 99 Q HA -0.099 4.232 4.340 -0.015 0.000 0.200 99 Q C 2.159 178.189 176.000 0.050 0.000 0.974 99 Q CA 1.349 57.184 55.803 0.052 0.000 0.840 99 Q CB -0.123 28.652 28.738 0.062 0.000 0.898 99 Q HN 0.551 nan 8.270 nan 0.000 0.430 100 M N 0.060 119.682 119.600 0.037 0.000 2.082 100 M HA -0.225 4.247 4.480 -0.015 0.000 0.258 100 M C 2.413 178.727 176.300 0.023 0.000 1.069 100 M CA 1.591 56.905 55.300 0.024 0.000 1.102 100 M CB -0.584 32.018 32.600 0.003 0.000 1.336 100 M HN 0.264 nan 8.290 nan 0.000 0.404 101 A N 0.461 123.293 122.820 0.020 0.000 1.908 101 A HA -0.085 4.226 4.320 -0.015 0.000 0.218 101 A C 2.410 180.009 177.584 0.024 0.000 1.181 101 A CA 2.175 54.223 52.037 0.019 0.000 0.627 101 A CB -0.935 18.074 19.000 0.015 0.000 0.818 101 A HN 0.527 nan 8.150 nan 0.000 0.445 102 A N -0.606 122.229 122.820 0.025 0.000 1.877 102 A HA 0.007 4.319 4.320 -0.015 0.000 0.216 102 A C 2.233 179.831 177.584 0.023 0.000 1.186 102 A CA 1.842 53.891 52.037 0.019 0.000 0.620 102 A CB -1.008 18.002 19.000 0.016 0.000 0.822 102 A HN 0.449 nan 8.150 nan 0.000 0.443 103 V N 0.019 119.959 119.914 0.045 0.000 2.343 103 V HA -0.233 3.878 4.120 -0.015 0.000 0.247 103 V C 3.035 179.154 176.094 0.041 0.000 1.051 103 V CA 1.850 64.189 62.300 0.065 0.000 1.036 103 V CB -1.390 30.501 31.823 0.114 0.000 0.654 103 V HN 0.608 nan 8.190 nan 0.000 0.451 104 A N 0.270 123.109 122.820 0.031 0.000 1.908 104 A HA -0.160 4.151 4.320 -0.015 0.000 0.218 104 A C 2.445 180.039 177.584 0.017 0.000 1.181 104 A CA 2.210 54.258 52.037 0.019 0.000 0.627 104 A CB -0.812 18.195 19.000 0.011 0.000 0.818 104 A HN 0.591 nan 8.150 nan 0.000 0.445 105 A N -0.977 121.865 122.820 0.038 0.000 1.933 105 A HA -0.123 4.188 4.320 -0.015 0.000 0.218 105 A C 2.246 179.890 177.584 0.099 0.000 1.175 105 A CA 1.890 53.984 52.037 0.096 0.000 0.628 105 A CB -0.472 18.628 19.000 0.166 0.000 0.814 105 A HN 0.537 nan 8.150 nan 0.000 0.444 106 M N -0.763 118.821 119.600 -0.026 0.000 2.099 106 M HA -0.096 4.376 4.480 -0.015 0.000 0.262 106 M C 2.514 178.619 176.300 -0.325 0.000 1.067 106 M CA 1.361 56.525 55.300 -0.225 0.000 1.124 106 M CB -0.307 32.045 32.600 -0.413 0.000 1.353 106 M HN 0.469 nan 8.290 nan 0.000 0.410 107 A N 0.317 123.033 122.820 -0.174 0.000 1.917 107 A HA -0.189 4.123 4.320 -0.015 0.000 0.219 107 A C 2.296 179.861 177.584 -0.031 0.000 1.182 107 A CA 2.159 54.172 52.037 -0.040 0.000 0.633 107 A CB -1.143 17.884 19.000 0.045 0.000 0.819 107 A HN 0.546 nan 8.150 nan 0.000 0.448 108 A N 0.063 122.867 122.820 -0.026 0.000 1.865 108 A HA -0.127 4.185 4.320 -0.015 0.000 0.217 108 A C 2.551 180.116 177.584 -0.032 0.000 1.191 108 A CA 2.690 54.712 52.037 -0.025 0.000 0.623 108 A CB -0.964 18.016 19.000 -0.032 0.000 0.826 108 A HN 1.116 nan 8.150 nan 0.000 0.444 109 S N -0.706 114.980 115.700 -0.023 0.000 2.470 109 S HA 0.022 4.483 4.470 -0.015 0.000 0.225 109 S C 0.605 175.206 174.600 0.003 0.000 1.006 109 S CA 0.357 58.554 58.200 -0.006 0.000 0.934 109 S CB -0.167 63.114 63.200 0.135 0.000 0.778 109 S HN 0.444 nan 8.310 nan 0.000 0.517 110 E N 3.231 123.403 120.200 -0.046 0.000 2.467 110 E HA 0.074 4.415 4.350 -0.015 0.000 0.321 110 E C 0.998 177.652 176.600 0.089 0.000 1.388 110 E CA 0.352 56.751 56.400 -0.000 0.000 1.508 110 E CB -0.115 29.530 29.700 -0.092 0.000 1.250 110 E HN 0.776 nan 8.360 nan 0.000 0.500 111 T N -1.764 112.827 114.554 0.062 0.000 2.962 111 T HA -0.072 4.269 4.350 -0.015 0.000 0.270 111 T C 1.418 176.168 174.700 0.082 0.000 1.088 111 T CA 0.518 62.658 62.100 0.066 0.000 1.127 111 T CB 0.168 69.057 68.868 0.034 0.000 0.883 111 T HN -0.088 nan 8.240 nan 0.000 0.493 112 K N 0.667 121.119 120.400 0.087 0.000 2.444 112 K HA 0.331 4.642 4.320 -0.015 0.000 0.193 112 K C 0.130 176.766 176.600 0.060 0.000 1.024 112 K CA -0.962 55.361 56.287 0.062 0.000 1.077 112 K CB -0.873 31.650 32.500 0.038 0.000 0.833 112 K HN 0.584 nan 8.250 nan 0.000 0.517 113 F N 2.097 122.051 119.950 0.007 0.000 2.608 113 F HA -0.024 4.494 4.527 -0.015 0.000 0.380 113 F C 0.037 175.769 175.800 -0.113 0.000 1.083 113 F CA 0.592 58.561 58.000 -0.051 0.000 1.266 113 F CB 0.390 39.365 39.000 -0.042 0.000 1.076 113 F HN -0.215 nan 8.300 nan 0.000 0.574 114 K N 5.417 125.118 120.400 -1.166 0.000 2.498 114 K HA 0.183 4.494 4.320 -0.015 0.000 0.254 114 K C -1.701 174.213 176.600 -1.143 0.000 0.933 114 K CA -0.755 55.016 56.287 -0.861 0.000 0.806 114 K CB 1.466 33.769 32.500 -0.328 0.000 1.301 114 K HN 0.631 nan 8.250 nan 0.000 0.432 115 W N 2.427 123.431 121.300 -0.493 0.000 2.381 115 W HA 0.131 4.782 4.660 -0.015 0.000 0.321 115 W C 0.490 176.906 176.519 -0.171 0.000 1.407 115 W CA 0.366 57.577 57.345 -0.223 0.000 1.274 115 W CB 0.384 29.852 29.460 0.013 0.000 1.310 115 W HN 0.441 nan 8.180 nan 0.000 0.551 116 N N 2.542 121.293 118.700 0.085 0.000 2.537 116 N HA 0.035 4.766 4.740 -0.015 0.000 0.281 116 N C 0.649 176.197 175.510 0.063 0.000 1.097 116 N CA -0.583 52.490 53.050 0.038 0.000 0.964 116 N CB 1.217 39.676 38.487 -0.046 0.000 1.588 116 N HN 0.152 nan 8.380 nan 0.000 0.511 117 K N 1.540 121.982 120.400 0.070 0.000 2.144 117 K HA -0.155 4.157 4.320 -0.015 0.000 0.209 117 K C -0.082 176.547 176.600 0.049 0.000 1.047 117 K CA 1.755 58.080 56.287 0.062 0.000 0.927 117 K CB 0.055 32.584 32.500 0.050 0.000 0.716 117 K HN 0.657 nan 8.250 nan 0.000 0.454 118 D N -1.166 119.256 120.400 0.037 0.000 2.323 118 D HA -0.047 4.584 4.640 -0.015 0.000 0.209 118 D C 1.503 177.825 176.300 0.036 0.000 0.973 118 D CA 1.337 55.360 54.000 0.038 0.000 0.874 118 D CB 0.282 41.100 40.800 0.030 0.000 0.930 118 D HN 0.452 nan 8.370 nan 0.000 0.521 119 T N -3.114 111.451 114.554 0.018 0.000 2.975 119 T HA 0.053 4.394 4.350 -0.015 0.000 0.257 119 T C 1.273 175.987 174.700 0.023 0.000 1.003 119 T CA -0.263 61.844 62.100 0.011 0.000 0.932 119 T CB 0.455 69.304 68.868 -0.032 0.000 1.087 119 T HN -0.278 nan 8.240 nan 0.000 0.512 120 D N 2.408 122.832 120.400 0.040 0.000 2.104 120 D HA -0.045 4.586 4.640 -0.015 0.000 0.194 120 D C 2.281 178.619 176.300 0.063 0.000 0.994 120 D CA 1.143 55.198 54.000 0.091 0.000 0.830 120 D CB -0.104 40.802 40.800 0.176 0.000 0.959 120 D HN 0.413 nan 8.370 nan 0.000 0.452 121 R N 0.305 120.805 120.500 0.000 0.000 2.092 121 R HA -0.066 4.265 4.340 -0.015 0.000 0.231 121 R C 1.689 178.010 176.300 0.036 0.000 1.119 121 R CA 1.031 57.081 56.100 -0.084 0.000 0.970 121 R CB -0.006 30.086 30.300 -0.347 0.000 0.864 121 R HN 0.143 nan 8.270 nan 0.000 0.440 122 D N 0.045 120.495 120.400 0.083 0.000 2.144 122 D HA -0.101 4.531 4.640 -0.015 0.000 0.200 122 D C 1.929 178.282 176.300 0.087 0.000 0.978 122 D CA 0.934 54.996 54.000 0.105 0.000 0.833 122 D CB -0.122 40.734 40.800 0.094 0.000 0.961 122 D HN -0.021 nan 8.370 nan 0.000 0.470 123 V N 1.374 121.340 119.914 0.086 0.000 2.343 123 V HA -0.240 3.871 4.120 -0.015 0.000 0.247 123 V C 2.491 178.635 176.094 0.084 0.000 1.051 123 V CA 1.888 64.251 62.300 0.106 0.000 1.036 123 V CB -0.721 31.184 31.823 0.138 0.000 0.654 123 V HN 0.188 nan 8.190 nan 0.000 0.451 124 A N -0.235 122.626 122.820 0.069 0.000 1.898 124 A HA -0.031 4.281 4.320 -0.015 0.000 0.216 124 A C 2.432 180.070 177.584 0.089 0.000 1.181 124 A CA 1.840 53.915 52.037 0.063 0.000 0.620 124 A CB -0.765 18.266 19.000 0.050 0.000 0.819 124 A HN 0.550 nan 8.150 nan 0.000 0.442 125 A N -0.144 122.743 122.820 0.113 0.000 1.883 125 A HA -0.240 4.071 4.320 -0.015 0.000 0.217 125 A C 2.035 179.629 177.584 0.015 0.000 1.186 125 A CA 1.984 54.081 52.037 0.101 0.000 0.624 125 A CB -0.650 18.402 19.000 0.088 0.000 0.822 125 A HN 0.664 nan 8.150 nan 0.000 0.444 126 E N -1.325 118.894 120.200 0.032 0.000 2.077 126 E HA -0.246 4.095 4.350 -0.015 0.000 0.193 126 E C 1.920 178.578 176.600 0.096 0.000 0.989 126 E CA 1.617 58.039 56.400 0.037 0.000 0.800 126 E CB -0.183 29.554 29.700 0.061 0.000 0.746 126 E HN 0.490 nan 8.360 nan 0.000 0.452 127 M N 0.527 120.204 119.600 0.130 0.000 2.213 127 M HA -0.082 4.389 4.480 -0.015 0.000 0.263 127 M C 1.712 178.108 176.300 0.160 0.000 1.062 127 M CA 1.309 56.712 55.300 0.172 0.000 1.105 127 M CB -0.112 32.586 32.600 0.164 0.000 1.385 127 M HN 0.200 nan 8.290 nan 0.000 0.417 128 I N -0.736 119.913 120.570 0.132 0.000 2.226 128 I HA -0.194 3.967 4.170 -0.015 0.000 0.245 128 I C 2.331 178.625 176.117 0.296 0.000 1.100 128 I CA 1.343 62.732 61.300 0.148 0.000 1.374 128 I CB -1.049 36.989 38.000 0.063 0.000 1.057 128 I HN 0.461 nan 8.210 nan 0.000 0.413 129 G N 0.575 109.531 108.800 0.260 0.000 2.418 129 G HA2 -0.214 3.737 3.960 -0.015 0.000 0.217 129 G HA3 -0.214 3.737 3.960 -0.015 0.000 0.217 129 G C 1.787 176.903 174.900 0.360 0.000 1.158 129 G CA 0.383 45.698 45.100 0.359 0.000 0.771 129 G HN 0.286 nan 8.290 nan 0.000 0.545 130 R N -0.948 119.687 120.500 0.226 0.000 2.120 130 R HA 0.010 4.341 4.340 -0.015 0.000 0.234 130 R C 2.449 178.850 176.300 0.169 0.000 1.123 130 R CA 1.396 57.603 56.100 0.179 0.000 0.975 130 R CB -0.332 30.050 30.300 0.136 0.000 0.866 130 R HN 0.348 nan 8.270 nan 0.000 0.446 131 M N 0.392 120.104 119.600 0.186 0.000 2.159 131 M HA -0.128 4.343 4.480 -0.015 0.000 0.263 131 M C 2.270 178.648 176.300 0.130 0.000 1.063 131 M CA 1.502 56.892 55.300 0.150 0.000 1.110 131 M CB -0.239 32.446 32.600 0.141 0.000 1.374 131 M HN 0.006 nan 8.290 nan 0.000 0.411 132 S N -0.306 115.498 115.700 0.173 0.000 2.353 132 S HA -0.136 4.326 4.470 -0.015 0.000 0.222 132 S C 2.067 176.753 174.600 0.142 0.000 1.035 132 S CA 1.646 59.915 58.200 0.114 0.000 1.025 132 S CB -0.608 62.582 63.200 -0.016 0.000 0.902 132 S HN 0.622 nan 8.310 nan 0.000 0.440 133 A N 1.206 124.088 122.820 0.105 0.000 1.908 133 A HA -0.038 4.273 4.320 -0.015 0.000 0.218 133 A C 2.175 179.796 177.584 0.061 0.000 1.181 133 A CA 1.669 53.739 52.037 0.055 0.000 0.627 133 A CB -0.838 18.208 19.000 0.077 0.000 0.818 133 A HN 0.636 nan 8.150 nan 0.000 0.445 134 I N -0.570 120.047 120.570 0.078 0.000 2.179 134 I HA -0.224 3.937 4.170 -0.015 0.000 0.242 134 I C 2.609 178.781 176.117 0.092 0.000 1.088 134 I CA 1.831 63.170 61.300 0.065 0.000 1.357 134 I CB -0.498 37.543 38.000 0.068 0.000 1.051 134 I HN 0.280 nan 8.210 nan 0.000 0.409 135 T N 0.228 114.861 114.554 0.131 0.000 2.777 135 T HA -0.127 4.214 4.350 -0.015 0.000 0.266 135 T C 2.027 176.878 174.700 0.251 0.000 1.040 135 T CA 1.125 63.334 62.100 0.182 0.000 1.141 135 T CB -0.358 68.597 68.868 0.146 0.000 0.868 135 T HN 0.086 nan 8.240 nan 0.000 0.444 136 V N 2.742 122.798 119.914 0.238 0.000 2.282 136 V HA -0.244 3.867 4.120 -0.015 0.000 0.249 136 V C 2.442 178.582 176.094 0.078 0.000 1.057 136 V CA 1.675 64.000 62.300 0.042 0.000 1.032 136 V CB -0.532 31.244 31.823 -0.078 0.000 0.645 136 V HN 0.535 nan 8.190 nan 0.000 0.447 137 N N -0.353 118.388 118.700 0.068 0.000 2.270 137 N HA -0.074 4.657 4.740 -0.015 0.000 0.181 137 N C 1.781 177.344 175.510 0.089 0.000 1.016 137 N CA 1.182 54.264 53.050 0.053 0.000 0.870 137 N CB -0.001 38.495 38.487 0.015 0.000 0.979 137 N HN 0.362 nan 8.380 nan 0.000 0.431 138 V N 1.130 121.110 119.914 0.111 0.000 2.255 138 V HA -0.264 3.847 4.120 -0.015 0.000 0.247 138 V C 2.135 178.318 176.094 0.148 0.000 1.051 138 V CA 1.592 63.970 62.300 0.131 0.000 1.018 138 V CB -0.757 31.133 31.823 0.112 0.000 0.641 138 V HN 0.264 nan 8.190 nan 0.000 0.445 139 Y N 1.194 121.523 120.300 0.048 0.000 2.128 139 Y HA -0.252 4.290 4.550 -0.014 0.000 0.284 139 Y C 2.728 178.645 175.900 0.027 0.000 1.154 139 Y CA 1.937 60.063 58.100 0.044 0.000 1.149 139 Y CB -0.341 38.150 38.460 0.052 0.000 0.976 139 Y HN 0.071 nan 8.280 nan 0.000 0.505 140 R N -1.051 119.409 120.500 -0.067 0.000 2.081 140 R HA -0.211 4.120 4.340 -0.015 0.000 0.235 140 R C 2.493 178.736 176.300 -0.095 0.000 1.131 140 R CA 1.548 57.564 56.100 -0.140 0.000 0.960 140 R CB -0.708 29.580 30.300 -0.021 0.000 0.856 140 R HN 0.575 nan 8.270 nan 0.000 0.436 141 H N 0.673 119.681 119.070 -0.103 0.000 2.321 141 H HA -0.084 4.463 4.556 -0.015 0.000 0.300 141 H C 2.062 177.330 175.328 -0.099 0.000 1.087 141 H CA 1.702 57.703 56.048 -0.080 0.000 1.319 141 H CB 0.067 29.804 29.762 -0.041 0.000 1.379 141 H HN 0.130 nan 8.280 nan 0.000 0.501 142 I N 0.750 121.173 120.570 -0.245 0.000 2.264 142 I HA -0.284 3.878 4.170 -0.015 0.000 0.248 142 I C 1.849 177.798 176.117 -0.280 0.000 1.111 142 I CA 0.907 62.041 61.300 -0.277 0.000 1.382 142 I CB -0.093 37.822 38.000 -0.143 0.000 1.060 142 I HN 0.321 nan 8.210 nan 0.000 0.418 143 M N -0.167 119.227 119.600 -0.342 0.000 2.561 143 M HA 0.065 4.536 4.480 -0.015 0.000 0.238 143 M C 0.624 176.804 176.300 -0.200 0.000 1.131 143 M CA 0.219 55.331 55.300 -0.313 0.000 1.046 143 M CB -1.419 30.867 32.600 -0.523 0.000 1.532 143 M HN 0.248 nan 8.290 nan 0.000 0.497 144 N N 1.316 119.907 118.700 -0.182 0.000 2.740 144 N HA -0.177 4.554 4.740 -0.015 0.000 0.248 144 N C -0.908 174.561 175.510 -0.069 0.000 1.062 144 N CA 0.553 53.538 53.050 -0.108 0.000 0.704 144 N CB -0.903 37.527 38.487 -0.095 0.000 0.968 144 N HN 0.397 nan 8.380 nan 0.000 0.547 145 M N 0.050 119.605 119.600 -0.075 0.000 2.573 145 M HA 0.544 5.015 4.480 -0.015 0.000 0.309 145 M C -1.733 174.556 176.300 -0.017 0.000 1.202 145 M CA -1.794 53.478 55.300 -0.047 0.000 0.975 145 M CB 0.771 33.333 32.600 -0.063 0.000 1.600 145 M HN -0.067 nan 8.290 nan 0.000 0.479 146 P HA 0.183 nan 4.420 nan 0.000 0.272 146 P C -1.082 176.215 177.300 -0.006 0.000 1.240 146 P CA -0.454 62.643 63.100 -0.004 0.000 0.791 146 P CB 0.168 31.864 31.700 -0.006 0.000 0.978 147 A N 0.977 123.794 122.820 -0.007 0.000 2.507 147 A HA 0.322 4.634 4.320 -0.015 0.000 0.235 147 A C 0.280 177.852 177.584 -0.020 0.000 1.070 147 A CA 0.723 52.751 52.037 -0.014 0.000 0.768 147 A CB -0.580 18.408 19.000 -0.020 0.000 1.011 147 A HN 0.591 nan 8.150 nan 0.000 0.502 148 E N 0.129 120.313 120.200 -0.028 0.000 2.380 148 E HA 0.585 4.926 4.350 -0.015 0.000 0.281 148 E C -1.736 174.832 176.600 -0.053 0.000 0.999 148 E CA -0.393 55.984 56.400 -0.039 0.000 0.800 148 E CB 1.067 30.738 29.700 -0.048 0.000 1.228 148 E HN 0.570 nan 8.360 nan 0.000 0.436 149 L N 4.035 125.224 121.223 -0.057 0.000 2.334 149 L HA 0.690 5.022 4.340 -0.015 0.000 0.272 149 L C -2.006 174.780 176.870 -0.141 0.000 1.020 149 L CA -2.189 52.607 54.840 -0.073 0.000 0.812 149 L CB 1.716 43.759 42.059 -0.027 0.000 1.264 149 L HN 0.492 nan 8.230 nan 0.000 0.439 150 P HA 0.230 nan 4.420 nan 0.000 0.274 150 P C -1.481 175.614 177.300 -0.343 0.000 1.231 150 P CA -0.400 62.428 63.100 -0.454 0.000 0.790 150 P CB 0.747 31.899 31.700 -0.913 0.000 0.951 151 K N 2.070 122.351 120.400 -0.198 0.000 2.328 151 K HA 0.542 4.853 4.320 -0.015 0.000 0.246 151 K C -2.578 174.108 176.600 0.144 0.000 0.955 151 K CA -2.381 53.927 56.287 0.034 0.000 0.817 151 K CB 0.616 33.129 32.500 0.021 0.000 1.208 151 K HN 0.226 nan 8.250 nan 0.000 0.432 152 P HA -0.078 nan 4.420 nan 0.000 0.264 152 P C -0.635 176.751 177.300 0.144 0.000 1.183 152 P CA 0.274 63.524 63.100 0.249 0.000 0.763 152 P CB 0.702 32.495 31.700 0.155 0.000 0.807 153 S N 1.148 116.935 115.700 0.145 0.000 2.903 153 S HA 0.354 4.815 4.470 -0.015 0.000 0.314 153 S C 0.515 175.178 174.600 0.105 0.000 1.177 153 S CA -0.510 57.750 58.200 0.099 0.000 0.859 153 S CB 0.546 63.793 63.200 0.078 0.000 1.265 153 S HN 0.164 nan 8.310 nan 0.000 0.584 154 D N 1.619 122.072 120.400 0.087 0.000 2.218 154 D HA 0.125 4.756 4.640 -0.015 0.000 0.204 154 D C 0.853 177.220 176.300 0.113 0.000 0.976 154 D CA 1.815 55.867 54.000 0.086 0.000 0.853 154 D CB -0.136 40.704 40.800 0.067 0.000 0.939 154 D HN 0.667 nan 8.370 nan 0.000 0.481 155 S N -2.077 113.705 115.700 0.138 0.000 2.556 155 S HA 0.252 4.713 4.470 -0.015 0.000 0.271 155 S C 0.406 175.155 174.600 0.248 0.000 1.135 155 S CA -0.954 57.359 58.200 0.188 0.000 0.858 155 S CB 1.003 64.304 63.200 0.168 0.000 1.114 155 S HN 0.037 nan 8.310 nan 0.000 0.468 156 Y N 2.460 122.869 120.300 0.182 0.000 2.114 156 Y HA -0.148 4.393 4.550 -0.015 0.000 0.282 156 Y C 2.492 178.521 175.900 0.215 0.000 1.165 156 Y CA 2.839 61.075 58.100 0.227 0.000 1.148 156 Y CB -0.793 37.789 38.460 0.204 0.000 0.972 156 Y HN 0.924 nan 8.280 nan 0.000 0.504 157 A N -0.193 122.823 122.820 0.327 0.000 1.902 157 A HA -0.223 4.088 4.320 -0.015 0.000 0.217 157 A C 2.238 179.949 177.584 0.212 0.000 1.181 157 A CA 1.810 54.009 52.037 0.269 0.000 0.623 157 A CB -0.860 18.299 19.000 0.265 0.000 0.818 157 A HN 0.666 nan 8.150 nan 0.000 0.443 158 E N -0.121 120.174 120.200 0.160 0.000 2.072 158 E HA -0.126 4.216 4.350 -0.015 0.000 0.191 158 E C 2.110 178.737 176.600 0.045 0.000 0.985 158 E CA 1.194 57.659 56.400 0.109 0.000 0.801 158 E CB -0.082 29.674 29.700 0.094 0.000 0.750 158 E HN 0.536 nan 8.360 nan 0.000 0.452 159 S N 0.368 116.080 115.700 0.020 0.000 2.370 159 S HA -0.180 4.281 4.470 -0.015 0.000 0.226 159 S C 1.492 175.983 174.600 -0.181 0.000 1.033 159 S CA 1.346 59.490 58.200 -0.094 0.000 1.011 159 S CB -0.446 62.677 63.200 -0.129 0.000 0.852 159 S HN 0.405 nan 8.310 nan 0.000 0.457 160 F N 2.271 122.056 119.950 -0.275 0.000 2.084 160 F HA 0.010 4.527 4.527 -0.016 0.000 0.296 160 F C 1.820 177.531 175.800 -0.149 0.000 1.111 160 F CA 1.216 59.052 58.000 -0.273 0.000 1.224 160 F CB -0.548 38.284 39.000 -0.280 0.000 0.991 160 F HN 0.066 nan 8.300 nan 0.000 0.471 161 L N 0.361 121.465 121.223 -0.198 0.000 2.046 161 L HA -0.253 4.078 4.340 -0.015 0.000 0.208 161 L C 2.194 178.961 176.870 -0.172 0.000 1.077 161 L CA 1.351 56.071 54.840 -0.199 0.000 0.747 161 L CB -1.002 41.165 42.059 0.180 0.000 0.896 161 L HN 0.194 nan 8.230 nan 0.000 0.432 162 N N 0.370 119.011 118.700 -0.100 0.000 2.166 162 N HA -0.151 4.580 4.740 -0.015 0.000 0.186 162 N C 1.815 177.251 175.510 -0.125 0.000 1.019 162 N CA 1.592 54.605 53.050 -0.062 0.000 0.856 162 N CB -0.268 38.196 38.487 -0.039 0.000 0.993 162 N HN 0.336 nan 8.380 nan 0.000 0.426 163 A N 0.448 123.128 122.820 -0.233 0.000 1.935 163 A HA 0.267 4.578 4.320 -0.015 0.000 0.214 163 A C 2.295 179.713 177.584 -0.277 0.000 1.178 163 A CA 1.343 53.242 52.037 -0.230 0.000 0.640 163 A CB -0.691 18.153 19.000 -0.259 0.000 0.825 163 A HN 0.270 nan 8.150 nan 0.000 0.447 164 A N -0.664 121.838 122.820 -0.530 0.000 1.858 164 A HA -0.010 4.301 4.320 -0.015 0.000 0.216 164 A C 1.785 179.119 177.584 -0.417 0.000 1.190 164 A CA 1.684 53.350 52.037 -0.618 0.000 0.617 164 A CB -0.719 17.531 19.000 -1.250 0.000 0.827 164 A HN 0.471 nan 8.150 nan 0.000 0.443 165 F N -0.820 119.038 119.950 -0.154 0.000 2.664 165 F HA 0.334 4.853 4.527 -0.013 0.000 0.296 165 F C 1.922 177.698 175.800 -0.041 0.000 1.125 165 F CA 0.221 58.176 58.000 -0.076 0.000 1.444 165 F CB -0.477 38.420 39.000 -0.170 0.000 1.114 165 F HN 0.373 nan 8.300 nan 0.000 0.576 166 G N 1.460 110.305 108.800 0.075 0.000 2.198 166 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.260 166 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.260 166 G C 0.288 175.216 174.900 0.047 0.000 1.025 166 G CA 0.496 45.621 45.100 0.041 0.000 0.769 166 G HN 0.570 nan 8.290 nan 0.000 0.507 167 R N -2.001 118.536 120.500 0.062 0.000 2.764 167 R HA 0.740 5.072 4.340 -0.015 0.000 0.270 167 R C -1.063 175.255 176.300 0.030 0.000 1.014 167 R CA -1.250 54.870 56.100 0.035 0.000 0.904 167 R CB 0.888 31.200 30.300 0.018 0.000 1.236 167 R HN -0.030 nan 8.270 nan 0.000 0.466 168 K N 1.294 121.700 120.400 0.011 0.000 2.312 168 K HA 0.383 4.695 4.320 -0.015 0.000 0.287 168 K C -0.564 176.042 176.600 0.010 0.000 1.062 168 K CA 0.057 56.352 56.287 0.012 0.000 0.934 168 K CB 1.238 33.742 32.500 0.006 0.000 1.027 168 K HN 0.689 nan 8.250 nan 0.000 0.478 169 A N 3.245 126.083 122.820 0.030 0.000 2.407 169 A HA 0.271 4.583 4.320 -0.015 0.000 0.248 169 A C 0.243 177.837 177.584 0.017 0.000 1.082 169 A CA -0.101 51.953 52.037 0.030 0.000 0.785 169 A CB -0.222 18.828 19.000 0.083 0.000 1.020 169 A HN 0.870 nan 8.150 nan 0.000 0.489 170 T N -0.186 114.368 114.554 -0.000 0.000 2.813 170 T HA 0.173 4.514 4.350 -0.015 0.000 0.297 170 T C 1.120 175.833 174.700 0.021 0.000 1.036 170 T CA 0.199 62.301 62.100 0.002 0.000 1.044 170 T CB 0.667 69.527 68.868 -0.014 0.000 0.993 170 T HN 0.705 nan 8.240 nan 0.000 0.535 171 K N 0.612 121.022 120.400 0.018 0.000 2.044 171 K HA -0.221 4.090 4.320 -0.015 0.000 0.210 171 K C 2.101 178.718 176.600 0.028 0.000 1.049 171 K CA 2.237 58.539 56.287 0.024 0.000 0.927 171 K CB -0.272 32.236 32.500 0.014 0.000 0.713 171 K HN 0.774 nan 8.250 nan 0.000 0.443 172 E N 0.564 120.774 120.200 0.017 0.000 2.085 172 E HA -0.188 4.153 4.350 -0.015 0.000 0.194 172 E C 1.875 178.496 176.600 0.036 0.000 0.994 172 E CA 1.612 58.022 56.400 0.016 0.000 0.801 172 E CB -0.034 29.666 29.700 -0.000 0.000 0.743 172 E HN 0.418 nan 8.360 nan 0.000 0.453 173 E N 0.310 120.536 120.200 0.043 0.000 2.047 173 E HA -0.140 4.201 4.350 -0.015 0.000 0.191 173 E C 2.125 178.801 176.600 0.128 0.000 0.987 173 E CA 0.949 57.396 56.400 0.080 0.000 0.799 173 E CB -0.164 29.567 29.700 0.053 0.000 0.752 173 E HN 0.246 nan 8.360 nan 0.000 0.449 174 I N 1.686 122.322 120.570 0.110 0.000 2.163 174 I HA -0.291 3.871 4.170 -0.015 0.000 0.243 174 I C 1.837 178.026 176.117 0.120 0.000 1.085 174 I CA 1.144 62.521 61.300 0.129 0.000 1.347 174 I CB -0.253 37.809 38.000 0.102 0.000 1.044 174 I HN 0.038 nan 8.210 nan 0.000 0.408 175 D N 0.980 121.430 120.400 0.083 0.000 2.117 175 D HA -0.129 4.502 4.640 -0.015 0.000 0.198 175 D C 2.280 178.617 176.300 0.063 0.000 0.982 175 D CA 1.584 55.620 54.000 0.060 0.000 0.828 175 D CB -0.255 40.564 40.800 0.031 0.000 0.967 175 D HN 0.360 nan 8.370 nan 0.000 0.464 176 A N 0.602 123.467 122.820 0.075 0.000 1.902 176 A HA -0.164 4.147 4.320 -0.015 0.000 0.217 176 A C 2.158 179.828 177.584 0.144 0.000 1.181 176 A CA 1.651 53.738 52.037 0.083 0.000 0.623 176 A CB -0.492 18.563 19.000 0.092 0.000 0.818 176 A HN 0.157 nan 8.150 nan 0.000 0.443 177 M N 0.322 120.046 119.600 0.207 0.000 2.099 177 M HA -0.121 4.351 4.480 -0.015 0.000 0.262 177 M C 1.759 178.189 176.300 0.216 0.000 1.067 177 M CA 2.178 57.645 55.300 0.279 0.000 1.124 177 M CB -0.744 32.070 32.600 0.356 0.000 1.353 177 M HN 0.518 nan 8.290 nan 0.000 0.410 178 N N -1.217 117.586 118.700 0.171 0.000 2.094 178 N HA -0.173 4.558 4.740 -0.015 0.000 0.191 178 N C 1.339 176.894 175.510 0.076 0.000 1.023 178 N CA 2.305 55.436 53.050 0.136 0.000 0.857 178 N CB -0.277 38.279 38.487 0.114 0.000 1.013 178 N HN 0.449 nan 8.380 nan 0.000 0.426 179 T N -0.443 114.131 114.554 0.033 0.000 2.777 179 T HA -0.025 4.316 4.350 -0.015 0.000 0.266 179 T C 1.833 176.462 174.700 -0.117 0.000 1.040 179 T CA 1.208 63.269 62.100 -0.065 0.000 1.141 179 T CB -0.587 68.209 68.868 -0.120 0.000 0.868 179 T HN 0.445 nan 8.240 nan 0.000 0.444 180 A N 1.308 124.126 122.820 -0.003 0.000 1.908 180 A HA -0.029 4.282 4.320 -0.015 0.000 0.218 180 A C 2.290 179.980 177.584 0.176 0.000 1.181 180 A CA 1.284 53.396 52.037 0.126 0.000 0.627 180 A CB -0.904 18.329 19.000 0.388 0.000 0.818 180 A HN 0.477 nan 8.150 nan 0.000 0.445 181 L N -0.804 120.517 121.223 0.164 0.000 2.012 181 L HA -0.209 4.122 4.340 -0.015 0.000 0.210 181 L C 2.513 179.422 176.870 0.065 0.000 1.073 181 L CA 1.489 56.406 54.840 0.128 0.000 0.748 181 L CB -0.527 41.608 42.059 0.128 0.000 0.891 181 L HN 0.380 nan 8.230 nan 0.000 0.431 182 I N -0.541 120.056 120.570 0.044 0.000 2.202 182 I HA -0.296 3.866 4.170 -0.015 0.000 0.242 182 I C 2.399 178.578 176.117 0.104 0.000 1.091 182 I CA 1.226 62.571 61.300 0.076 0.000 1.368 182 I CB -0.194 37.852 38.000 0.076 0.000 1.058 182 I HN 0.185 nan 8.210 nan 0.000 0.410 183 L N -0.760 120.418 121.223 -0.075 0.000 2.083 183 L HA -0.225 4.107 4.340 -0.015 0.000 0.209 183 L C 1.884 178.693 176.870 -0.103 0.000 1.083 183 L CA 1.591 56.302 54.840 -0.215 0.000 0.752 183 L CB -0.460 41.177 42.059 -0.704 0.000 0.899 183 L HN 0.296 nan 8.230 nan 0.000 0.433 184 Y N -1.040 119.255 120.300 -0.008 0.000 2.461 184 Y HA -0.032 4.510 4.550 -0.013 0.000 0.277 184 Y C 2.381 178.229 175.900 -0.086 0.000 1.182 184 Y CA -0.312 57.728 58.100 -0.101 0.000 1.276 184 Y CB 0.092 38.413 38.460 -0.232 0.000 1.087 184 Y HN 0.093 nan 8.280 nan 0.000 0.519 185 T N -0.322 114.248 114.554 0.026 0.000 2.684 185 T HA -0.191 4.151 4.350 -0.015 0.000 0.267 185 T C 0.278 174.731 174.700 -0.411 0.000 1.036 185 T CA 1.777 63.693 62.100 -0.307 0.000 1.148 185 T CB -0.174 68.342 68.868 -0.586 0.000 0.863 185 T HN 0.250 nan 8.240 nan 0.000 0.436 186 D N -1.949 118.347 120.400 -0.173 0.000 2.623 186 D HA 0.273 4.904 4.640 -0.015 0.000 0.241 186 D C -1.142 175.445 176.300 0.478 0.000 1.241 186 D CA -0.648 53.376 54.000 0.041 0.000 0.788 186 D CB 1.080 41.816 40.800 -0.107 0.000 1.413 186 D HN 0.126 nan 8.370 nan 0.000 0.429 187 H N 2.632 121.894 119.070 0.321 0.000 3.237 187 H HA 0.161 4.709 4.556 -0.014 0.000 0.224 187 H C 0.319 175.802 175.328 0.258 0.000 1.370 187 H CA 0.252 56.509 56.048 0.349 0.000 1.112 187 H CB 0.348 30.339 29.762 0.383 0.000 2.482 187 H HN 0.714 nan 8.280 nan 0.000 0.561 188 E N -0.277 120.054 120.200 0.217 0.000 3.056 188 E HA -0.269 4.073 4.350 -0.015 0.000 0.385 188 E C -0.622 175.875 176.600 -0.172 0.000 1.474 188 E CA 2.001 58.444 56.400 0.071 0.000 1.245 188 E CB -1.123 28.598 29.700 0.034 0.000 1.631 188 E HN 0.184 nan 8.360 nan 0.000 0.513 189 V N -0.225 119.639 119.914 -0.084 0.000 2.611 189 V HA 0.515 4.626 4.120 -0.015 0.000 0.286 189 V C -2.000 174.085 176.094 -0.014 0.000 1.118 189 V CA -0.685 61.560 62.300 -0.091 0.000 1.334 189 V CB 0.208 31.976 31.823 -0.092 0.000 1.555 189 V HN 0.266 nan 8.190 nan 0.000 0.594 190 P HA 0.244 nan 4.420 nan 0.000 0.272 190 P C 1.312 178.584 177.300 -0.047 0.000 1.254 190 P CA 0.587 63.708 63.100 0.035 0.000 0.795 190 P CB 1.177 33.017 31.700 0.233 0.000 1.022 191 A N 1.134 123.801 122.820 -0.254 0.000 1.892 191 A HA -0.238 4.074 4.320 -0.015 0.000 0.218 191 A C 2.374 179.953 177.584 -0.008 0.000 1.188 191 A CA 2.939 54.870 52.037 -0.178 0.000 0.631 191 A CB -1.911 16.943 19.000 -0.243 0.000 0.822 191 A HN 0.705 nan 8.150 nan 0.000 0.447 192 S N -0.886 114.949 115.700 0.225 0.000 2.356 192 S HA -0.178 4.283 4.470 -0.015 0.000 0.223 192 S C 1.876 176.460 174.600 -0.028 0.000 1.032 192 S CA 2.032 60.334 58.200 0.169 0.000 1.005 192 S CB -1.400 62.071 63.200 0.450 0.000 0.867 192 S HN 0.526 nan 8.310 nan 0.000 0.449 193 T N 2.101 116.771 114.554 0.192 0.000 2.746 193 T HA -0.065 4.276 4.350 -0.015 0.000 0.267 193 T C 2.025 176.765 174.700 0.067 0.000 1.039 193 T CA 1.839 64.039 62.100 0.168 0.000 1.142 193 T CB -1.057 67.931 68.868 0.200 0.000 0.866 193 T HN 0.581 nan 8.240 nan 0.000 0.444 194 T N 2.158 116.704 114.554 -0.013 0.000 2.684 194 T HA -0.073 4.268 4.350 -0.015 0.000 0.267 194 T C 2.429 177.057 174.700 -0.120 0.000 1.036 194 T CA 1.242 63.295 62.100 -0.078 0.000 1.148 194 T CB -0.600 68.220 68.868 -0.081 0.000 0.863 194 T HN 0.452 nan 8.240 nan 0.000 0.436 195 A N 1.394 124.141 122.820 -0.122 0.000 1.902 195 A HA 0.100 4.411 4.320 -0.015 0.000 0.217 195 A C 2.648 180.096 177.584 -0.228 0.000 1.181 195 A CA 1.891 53.833 52.037 -0.159 0.000 0.623 195 A CB -1.371 17.538 19.000 -0.152 0.000 0.818 195 A HN 0.520 nan 8.150 nan 0.000 0.443 196 G N -0.340 108.310 108.800 -0.249 0.000 2.402 196 G HA2 -0.132 3.819 3.960 -0.015 0.000 0.216 196 G HA3 -0.132 3.819 3.960 -0.015 0.000 0.216 196 G C 1.565 176.062 174.900 -0.672 0.000 1.162 196 G CA 0.965 45.778 45.100 -0.478 0.000 0.777 196 G HN 0.421 nan 8.290 nan 0.000 0.539 197 L N 0.259 121.294 121.223 -0.312 0.000 2.012 197 L HA -0.124 4.207 4.340 -0.015 0.000 0.210 197 L C 3.037 179.645 176.870 -0.437 0.000 1.073 197 L CA 0.659 55.274 54.840 -0.375 0.000 0.748 197 L CB -0.483 41.371 42.059 -0.342 0.000 0.891 197 L HN 0.099 nan 8.230 nan 0.000 0.431 198 V N -0.010 119.713 119.914 -0.319 0.000 2.287 198 V HA -0.341 3.770 4.120 -0.015 0.000 0.248 198 V C 2.720 178.681 176.094 -0.222 0.000 1.053 198 V CA 1.954 64.109 62.300 -0.242 0.000 1.027 198 V CB -1.019 30.699 31.823 -0.175 0.000 0.646 198 V HN 0.515 nan 8.190 nan 0.000 0.447 199 A N 0.458 123.122 122.820 -0.260 0.000 1.898 199 A HA -0.134 4.177 4.320 -0.015 0.000 0.216 199 A C 2.347 179.813 177.584 -0.198 0.000 1.181 199 A CA 2.072 53.979 52.037 -0.217 0.000 0.620 199 A CB -0.707 18.148 19.000 -0.241 0.000 0.819 199 A HN 0.702 nan 8.150 nan 0.000 0.442 200 V N -1.168 118.562 119.914 -0.307 0.000 3.041 200 V HA -0.088 4.024 4.120 -0.015 0.000 0.260 200 V C 2.196 178.194 176.094 -0.160 0.000 1.105 200 V CA 2.054 64.231 62.300 -0.205 0.000 1.125 200 V CB -1.050 30.590 31.823 -0.305 0.000 0.730 200 V HN 0.678 nan 8.190 nan 0.000 0.479 201 S N 1.752 117.364 115.700 -0.147 0.000 2.474 201 S HA -0.163 4.298 4.470 -0.015 0.000 0.235 201 S C 1.849 176.439 174.600 -0.017 0.000 0.997 201 S CA 1.421 59.615 58.200 -0.010 0.000 0.949 201 S CB -1.137 62.046 63.200 -0.028 0.000 0.766 201 S HN 0.917 nan 8.310 nan 0.000 0.517 202 T N -0.421 114.113 114.554 -0.034 0.000 3.129 202 T HA 0.336 4.677 4.350 -0.015 0.000 0.251 202 T C 0.884 175.604 174.700 0.034 0.000 1.117 202 T CA 0.280 62.378 62.100 -0.004 0.000 1.034 202 T CB -0.884 67.979 68.868 -0.008 0.000 0.968 202 T HN 0.538 nan 8.240 nan 0.000 0.526 203 L N 0.289 121.532 121.223 0.034 0.000 4.291 203 L HA -0.181 4.151 4.340 -0.015 0.000 0.413 203 L C 0.779 177.857 176.870 0.346 0.000 1.162 203 L CA -0.005 54.922 54.840 0.144 0.000 0.961 203 L CB -2.880 39.257 42.059 0.131 0.000 2.095 203 L HN 0.410 nan 8.230 nan 0.000 0.838 204 S N 0.390 116.225 115.700 0.225 0.000 2.589 204 S HA 0.251 4.712 4.470 -0.015 0.000 0.265 204 S C 0.454 175.260 174.600 0.343 0.000 1.342 204 S CA 0.201 58.522 58.200 0.202 0.000 1.005 204 S CB 0.688 63.921 63.200 0.055 0.000 0.909 204 S HN 0.454 nan 8.310 nan 0.000 0.555 205 D N 1.769 122.226 120.400 0.096 0.000 2.358 205 D HA 0.177 4.809 4.640 -0.015 0.000 0.244 205 D C 1.258 177.256 176.300 -0.502 0.000 1.163 205 D CA -0.522 53.276 54.000 -0.336 0.000 0.945 205 D CB 0.307 40.895 40.800 -0.353 0.000 1.152 205 D HN 0.451 nan 8.370 nan 0.000 0.451 206 M N 0.922 119.769 119.600 -1.254 0.000 2.108 206 M HA -0.216 4.255 4.480 -0.015 0.000 0.257 206 M C 1.190 177.191 176.300 -0.498 0.000 1.071 206 M CA 1.670 56.527 55.300 -0.738 0.000 1.093 206 M CB -0.538 31.388 32.600 -1.124 0.000 1.345 206 M HN 0.630 nan 8.290 nan 0.000 0.403 207 Y N -0.885 119.210 120.300 -0.342 0.000 2.181 207 Y HA -0.155 4.386 4.550 -0.015 0.000 0.288 207 Y C 2.610 178.443 175.900 -0.110 0.000 1.146 207 Y CA 1.475 59.483 58.100 -0.153 0.000 1.164 207 Y CB -0.949 37.421 38.460 -0.150 0.000 0.982 207 Y HN 0.269 nan 8.280 nan 0.000 0.515 208 S N -0.080 115.611 115.700 -0.015 0.000 2.368 208 S HA -0.151 4.310 4.470 -0.015 0.000 0.224 208 S C 2.418 176.936 174.600 -0.137 0.000 1.029 208 S CA 1.054 59.221 58.200 -0.055 0.000 0.988 208 S CB -0.972 62.195 63.200 -0.055 0.000 0.838 208 S HN 0.673 nan 8.310 nan 0.000 0.462 209 G N 2.052 110.720 108.800 -0.220 0.000 2.491 209 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.218 209 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.218 209 G C 1.317 176.077 174.900 -0.235 0.000 1.180 209 G CA 1.014 45.829 45.100 -0.474 0.000 0.774 209 G HN 0.512 nan 8.290 nan 0.000 0.562 210 I N 0.854 121.456 120.570 0.053 0.000 2.226 210 I HA -0.174 3.987 4.170 -0.015 0.000 0.245 210 I C 2.971 179.025 176.117 -0.106 0.000 1.100 210 I CA 1.524 62.873 61.300 0.081 0.000 1.374 210 I CB -0.588 37.562 38.000 0.250 0.000 1.057 210 I HN 0.106 nan 8.210 nan 0.000 0.413 211 T N 0.789 115.306 114.554 -0.062 0.000 2.746 211 T HA -0.151 4.190 4.350 -0.015 0.000 0.267 211 T C 2.097 176.711 174.700 -0.144 0.000 1.039 211 T CA 1.457 63.514 62.100 -0.071 0.000 1.142 211 T CB -0.334 68.514 68.868 -0.034 0.000 0.866 211 T HN 0.487 nan 8.240 nan 0.000 0.444 212 A N 1.593 124.301 122.820 -0.187 0.000 1.873 212 A HA 0.194 4.506 4.320 -0.015 0.000 0.215 212 A C 2.700 180.114 177.584 -0.284 0.000 1.186 212 A CA 1.802 53.714 52.037 -0.207 0.000 0.616 212 A CB -1.248 17.619 19.000 -0.221 0.000 0.823 212 A HN 0.496 nan 8.150 nan 0.000 0.442 213 A N -0.089 122.459 122.820 -0.453 0.000 1.892 213 A HA -0.161 4.151 4.320 -0.015 0.000 0.218 213 A C 2.185 179.375 177.584 -0.656 0.000 1.188 213 A CA 1.755 53.318 52.037 -0.790 0.000 0.631 213 A CB -0.762 17.174 19.000 -1.774 0.000 0.822 213 A HN 0.495 nan 8.150 nan 0.000 0.447 214 L N -0.919 120.006 121.223 -0.495 0.000 2.083 214 L HA -0.213 4.119 4.340 -0.015 0.000 0.209 214 L C 3.092 179.900 176.870 -0.104 0.000 1.083 214 L CA 1.038 55.785 54.840 -0.156 0.000 0.752 214 L CB -0.563 41.479 42.059 -0.028 0.000 0.899 214 L HN 0.454 nan 8.230 nan 0.000 0.433 215 A N -0.026 122.723 122.820 -0.118 0.000 1.940 215 A HA -0.184 4.127 4.320 -0.015 0.000 0.219 215 A C 2.500 180.048 177.584 -0.061 0.000 1.176 215 A CA 1.879 53.869 52.037 -0.078 0.000 0.631 215 A CB -0.635 18.317 19.000 -0.081 0.000 0.814 215 A HN 0.417 nan 8.150 nan 0.000 0.446 216 A N -0.858 121.920 122.820 -0.070 0.000 1.898 216 A HA 0.104 4.415 4.320 -0.015 0.000 0.214 216 A C 2.063 179.686 177.584 0.065 0.000 1.183 216 A CA 1.410 53.447 52.037 -0.001 0.000 0.622 216 A CB -0.561 18.438 19.000 -0.002 0.000 0.824 216 A HN 0.591 nan 8.150 nan 0.000 0.444 217 L N 0.306 121.523 121.223 -0.010 0.000 2.127 217 L HA -0.162 4.170 4.340 -0.015 0.000 0.211 217 L C 2.281 179.031 176.870 -0.200 0.000 1.089 217 L CA 2.460 57.183 54.840 -0.195 0.000 0.757 217 L CB -0.421 41.528 42.059 -0.183 0.000 0.899 217 L HN 0.478 nan 8.230 nan 0.000 0.434 218 K N -0.344 120.000 120.400 -0.093 0.000 2.147 218 K HA -0.047 4.264 4.320 -0.015 0.000 0.205 218 K C 0.976 177.556 176.600 -0.033 0.000 1.049 218 K CA 0.693 56.939 56.287 -0.067 0.000 0.936 218 K CB -0.475 32.000 32.500 -0.041 0.000 0.722 218 K HN 0.444 nan 8.250 nan 0.000 0.446 219 G N 1.638 110.438 108.800 -0.001 0.000 2.491 219 G HA2 0.031 3.982 3.960 -0.015 0.000 0.238 219 G HA3 0.031 3.982 3.960 -0.015 0.000 0.238 219 G C -1.754 173.171 174.900 0.043 0.000 1.277 219 G CA -1.086 44.028 45.100 0.024 0.000 0.851 219 G HN 0.141 nan 8.290 nan 0.000 0.573 220 P HA -0.093 nan 4.420 nan 0.000 0.220 220 P C 1.799 179.144 177.300 0.074 0.000 1.148 220 P CA 0.775 63.904 63.100 0.048 0.000 0.803 220 P CB 0.232 31.951 31.700 0.033 0.000 0.782 221 L N -2.462 118.805 121.223 0.074 0.000 2.376 221 L HA -0.059 4.272 4.340 -0.015 0.000 0.219 221 L C 2.282 179.240 176.870 0.146 0.000 1.133 221 L CA 0.833 55.722 54.840 0.081 0.000 0.816 221 L CB -0.700 41.382 42.059 0.038 0.000 0.933 221 L HN 0.165 nan 8.230 nan 0.000 0.449 222 H N -0.678 118.412 119.070 0.032 0.000 4.610 222 H HA 0.268 4.815 4.556 -0.015 0.000 0.219 222 H C 1.520 176.886 175.328 0.063 0.000 1.417 222 H CA 0.453 56.527 56.048 0.043 0.000 0.949 222 H CB -0.194 29.566 29.762 -0.004 0.000 1.289 222 H HN -0.154 nan 8.280 nan 0.000 0.502 223 G N -0.757 107.873 108.800 -0.284 0.000 2.484 223 G HA2 -0.084 3.867 3.960 -0.015 0.000 0.218 223 G HA3 -0.084 3.867 3.960 -0.015 0.000 0.218 223 G C 1.549 176.406 174.900 -0.071 0.000 1.130 223 G CA 0.621 45.493 45.100 -0.380 0.000 0.784 223 G HN 0.627 nan 8.290 nan 0.000 0.543 224 G N 1.070 109.845 108.800 -0.042 0.000 2.479 224 G HA2 0.026 3.977 3.960 -0.015 0.000 0.220 224 G HA3 0.026 3.977 3.960 -0.015 0.000 0.220 224 G C 1.873 176.813 174.900 0.066 0.000 1.115 224 G CA 1.257 46.365 45.100 0.014 0.000 0.757 224 G HN 0.578 nan 8.290 nan 0.000 0.560 225 A N 0.962 123.846 122.820 0.108 0.000 2.070 225 A HA 0.291 4.602 4.320 -0.015 0.000 0.220 225 A C 2.736 180.397 177.584 0.129 0.000 1.159 225 A CA 1.886 53.997 52.037 0.123 0.000 0.656 225 A CB -0.507 18.595 19.000 0.170 0.000 0.800 225 A HN 0.730 nan 8.150 nan 0.000 0.453 226 A N -0.410 122.521 122.820 0.184 0.000 1.972 226 A HA -0.170 4.141 4.320 -0.015 0.000 0.219 226 A C 1.992 179.721 177.584 0.241 0.000 1.169 226 A CA 1.820 53.990 52.037 0.223 0.000 0.635 226 A CB -0.315 18.876 19.000 0.318 0.000 0.810 226 A HN 0.704 nan 8.150 nan 0.000 0.446 227 E N -0.819 119.488 120.200 0.179 0.000 2.127 227 E HA 0.161 4.503 4.350 -0.015 0.000 0.191 227 E C 2.067 178.685 176.600 0.030 0.000 0.964 227 E CA 0.600 57.081 56.400 0.135 0.000 0.832 227 E CB -0.150 29.566 29.700 0.026 0.000 0.790 227 E HN 0.452 nan 8.360 nan 0.000 0.465 228 A N 1.309 124.136 122.820 0.012 0.000 1.972 228 A HA -0.053 4.258 4.320 -0.015 0.000 0.219 228 A C 2.323 179.840 177.584 -0.113 0.000 1.169 228 A CA 1.596 53.619 52.037 -0.025 0.000 0.635 228 A CB -0.627 18.381 19.000 0.014 0.000 0.810 228 A HN 0.393 nan 8.150 nan 0.000 0.446 229 A N -0.116 122.610 122.820 -0.156 0.000 1.858 229 A HA -0.094 4.217 4.320 -0.015 0.000 0.216 229 A C 2.174 179.153 177.584 -1.007 0.000 1.190 229 A CA 1.516 53.308 52.037 -0.408 0.000 0.617 229 A CB -0.580 18.256 19.000 -0.275 0.000 0.827 229 A HN 0.610 nan 8.150 nan 0.000 0.443 230 I N -0.635 119.526 120.570 -0.681 0.000 2.394 230 I HA -0.151 4.010 4.170 -0.015 0.000 0.251 230 I C 2.569 178.468 176.117 -0.364 0.000 1.136 230 I CA 1.105 62.045 61.300 -0.600 0.000 1.425 230 I CB -0.101 37.900 38.000 0.001 0.000 1.079 230 I HN 0.326 nan 8.210 nan 0.000 0.425 231 A N 0.140 122.819 122.820 -0.235 0.000 1.940 231 A HA -0.296 4.015 4.320 -0.015 0.000 0.219 231 A C 2.175 179.640 177.584 -0.198 0.000 1.176 231 A CA 1.903 53.856 52.037 -0.140 0.000 0.631 231 A CB -0.643 18.314 19.000 -0.072 0.000 0.814 231 A HN 0.608 nan 8.150 nan 0.000 0.446 232 Q N -0.995 118.592 119.800 -0.355 0.000 2.061 232 Q HA -0.169 4.162 4.340 -0.015 0.000 0.204 232 Q C 1.876 177.599 176.000 -0.462 0.000 0.984 232 Q CA 1.879 57.439 55.803 -0.405 0.000 0.846 232 Q CB -0.407 28.070 28.738 -0.435 0.000 0.902 232 Q HN 0.848 nan 8.270 nan 0.000 0.421 233 F N 0.455 120.219 119.950 -0.310 0.000 2.171 233 F HA -0.208 4.313 4.527 -0.009 0.000 0.300 233 F C 2.022 177.702 175.800 -0.201 0.000 1.090 233 F CA 0.458 58.289 58.000 -0.280 0.000 1.293 233 F CB -0.139 38.736 39.000 -0.208 0.000 1.013 233 F HN 0.135 nan 8.300 nan 0.000 0.486 234 D N 0.478 120.880 120.400 0.004 0.000 2.097 234 D HA -0.183 4.448 4.640 -0.015 0.000 0.197 234 D C 2.015 178.299 176.300 -0.028 0.000 0.984 234 D CA 1.280 55.284 54.000 0.007 0.000 0.826 234 D CB -0.110 40.697 40.800 0.011 0.000 0.973 234 D HN 0.292 nan 8.370 nan 0.000 0.460 235 E N -0.113 120.045 120.200 -0.069 0.000 2.021 235 E HA -0.207 4.134 4.350 -0.015 0.000 0.200 235 E C 2.295 178.841 176.600 -0.090 0.000 1.015 235 E CA 1.500 57.878 56.400 -0.037 0.000 0.824 235 E CB -0.244 29.472 29.700 0.026 0.000 0.762 235 E HN 0.346 nan 8.360 nan 0.000 0.454 236 I N 0.164 120.547 120.570 -0.312 0.000 2.185 236 I HA -0.392 3.769 4.170 -0.015 0.000 0.246 236 I C 1.776 177.852 176.117 -0.068 0.000 1.088 236 I CA 1.871 63.014 61.300 -0.261 0.000 1.347 236 I CB -0.323 37.443 38.000 -0.389 0.000 1.041 236 I HN 0.264 nan 8.210 nan 0.000 0.415 237 K N -0.399 119.975 120.400 -0.043 0.000 6.796 237 K HA -0.308 4.003 4.320 -0.015 0.000 0.469 237 K C 0.312 176.916 176.600 0.007 0.000 0.368 237 K CA 2.165 58.453 56.287 0.001 0.000 1.945 237 K CB -1.098 31.414 32.500 0.019 0.000 0.693 237 K HN 0.689 nan 8.250 nan 0.000 0.773 238 D N -1.375 119.030 120.400 0.008 0.000 2.732 238 D HA 0.349 4.980 4.640 -0.015 0.000 0.229 238 D C -2.393 173.915 176.300 0.014 0.000 1.152 238 D CA -1.928 52.081 54.000 0.014 0.000 0.854 238 D CB 2.196 43.013 40.800 0.028 0.000 1.590 238 D HN -0.248 nan 8.370 nan 0.000 0.468 239 P HA -0.130 nan 4.420 nan 0.000 0.216 239 P C 1.183 178.516 177.300 0.055 0.000 1.150 239 P CA 1.880 64.991 63.100 0.018 0.000 0.843 239 P CB 0.039 31.742 31.700 0.006 0.000 0.787 240 A N -0.997 121.855 122.820 0.053 0.000 2.024 240 A HA -0.178 4.133 4.320 -0.015 0.000 0.220 240 A C 1.891 179.519 177.584 0.073 0.000 1.164 240 A CA 1.629 53.705 52.037 0.064 0.000 0.643 240 A CB -1.172 17.859 19.000 0.052 0.000 0.806 240 A HN 0.077 nan 8.150 nan 0.000 0.451 241 M N -0.603 119.039 119.600 0.070 0.000 2.595 241 M HA 0.051 4.522 4.480 -0.015 0.000 0.248 241 M C 1.893 178.268 176.300 0.126 0.000 1.119 241 M CA 0.389 55.743 55.300 0.091 0.000 1.079 241 M CB -1.099 31.555 32.600 0.090 0.000 1.472 241 M HN 0.205 nan 8.290 nan 0.000 0.501 242 V N 0.754 120.733 119.914 0.110 0.000 2.252 242 V HA -0.299 3.812 4.120 -0.015 0.000 0.249 242 V C 2.409 178.535 176.094 0.053 0.000 1.056 242 V CA 2.293 64.674 62.300 0.135 0.000 1.022 242 V CB -0.760 31.165 31.823 0.169 0.000 0.641 242 V HN 0.488 nan 8.190 nan 0.000 0.445 243 E N 0.034 120.159 120.200 -0.125 0.000 2.070 243 E HA -0.311 4.030 4.350 -0.015 0.000 0.197 243 E C 2.351 178.874 176.600 -0.128 0.000 1.004 243 E CA 1.920 58.059 56.400 -0.435 0.000 0.805 243 E CB -0.145 29.397 29.700 -0.264 0.000 0.744 243 E HN 0.554 nan 8.360 nan 0.000 0.451 244 K N -0.238 120.167 120.400 0.007 0.000 2.002 244 K HA -0.214 4.098 4.320 -0.015 0.000 0.209 244 K C 1.992 178.640 176.600 0.080 0.000 1.048 244 K CA 1.680 57.990 56.287 0.040 0.000 0.930 244 K CB -0.460 32.078 32.500 0.064 0.000 0.714 244 K HN 0.260 nan 8.250 nan 0.000 0.438 245 W N 0.733 122.027 121.300 -0.009 0.000 2.318 245 W HA -0.278 4.375 4.660 -0.012 0.000 0.313 245 W C 1.861 178.398 176.519 0.029 0.000 1.221 245 W CA 2.044 59.400 57.345 0.019 0.000 1.266 245 W CB -0.545 28.948 29.460 0.056 0.000 1.150 245 W HN 0.160 nan 8.180 nan 0.000 0.496 246 F N 1.704 121.731 119.950 0.128 0.000 2.075 246 F HA -0.322 4.198 4.527 -0.012 0.000 0.297 246 F C 2.289 177.962 175.800 -0.212 0.000 1.113 246 F CA 2.432 60.405 58.000 -0.045 0.000 1.218 246 F CB -0.745 38.178 39.000 -0.129 0.000 0.984 246 F HN -0.170 nan 8.300 nan 0.000 0.472 247 N N 0.608 119.232 118.700 -0.126 0.000 2.069 247 N HA -0.198 4.533 4.740 -0.015 0.000 0.191 247 N C 1.387 176.739 175.510 -0.262 0.000 1.031 247 N CA 1.808 54.738 53.050 -0.201 0.000 0.852 247 N CB -0.757 37.671 38.487 -0.098 0.000 1.018 247 N HN 0.353 nan 8.380 nan 0.000 0.423 248 D N 0.462 120.709 120.400 -0.256 0.000 2.144 248 D HA -0.025 4.607 4.640 -0.015 0.000 0.200 248 D C 1.424 177.496 176.300 -0.382 0.000 0.978 248 D CA 0.788 54.625 54.000 -0.271 0.000 0.833 248 D CB -0.162 40.503 40.800 -0.225 0.000 0.961 248 D HN 0.352 nan 8.370 nan 0.000 0.470 249 N N -0.491 117.848 118.700 -0.602 0.000 2.482 249 N HA 0.029 4.761 4.740 -0.015 0.000 0.179 249 N C 1.339 176.532 175.510 -0.529 0.000 1.039 249 N CA 0.267 52.908 53.050 -0.680 0.000 0.884 249 N CB 1.092 38.824 38.487 -1.258 0.000 1.113 249 N HN 0.098 nan 8.380 nan 0.000 0.440 250 I N 1.093 121.306 120.570 -0.596 0.000 3.196 250 I HA 0.059 4.220 4.170 -0.015 0.000 0.248 250 I C 2.206 178.073 176.117 -0.416 0.000 1.105 250 I CA 0.304 61.303 61.300 -0.501 0.000 1.482 250 I CB -1.020 36.543 38.000 -0.729 0.000 1.400 250 I HN -0.107 nan 8.210 nan 0.000 0.464 251 I N 1.884 122.117 120.570 -0.563 0.000 2.179 251 I HA -0.205 3.956 4.170 -0.015 0.000 0.242 251 I C 0.882 176.867 176.117 -0.220 0.000 1.088 251 I CA 1.515 62.603 61.300 -0.353 0.000 1.357 251 I CB -1.010 36.803 38.000 -0.311 0.000 1.051 251 I HN 0.363 nan 8.210 nan 0.000 0.409 252 N N 0.213 118.776 118.700 -0.228 0.000 2.351 252 N HA 0.217 4.948 4.740 -0.015 0.000 0.254 252 N C 1.137 176.545 175.510 -0.171 0.000 1.241 252 N CA 0.336 53.288 53.050 -0.164 0.000 0.883 252 N CB 1.382 39.788 38.487 -0.135 0.000 1.202 252 N HN 0.326 nan 8.380 nan 0.000 0.512 253 G N 1.359 110.036 108.800 -0.205 0.000 3.443 253 G HA2 0.002 3.953 3.960 -0.015 0.000 0.252 253 G HA3 0.002 3.953 3.960 -0.015 0.000 0.252 253 G C 0.649 175.451 174.900 -0.164 0.000 1.015 253 G CA -0.238 44.742 45.100 -0.200 0.000 0.891 253 G HN 0.239 nan 8.290 nan 0.000 0.510 254 K N 0.132 120.448 120.400 -0.140 0.000 3.274 254 K HA -0.263 4.049 4.320 -0.015 0.000 0.305 254 K C -0.325 176.215 176.600 -0.101 0.000 1.225 254 K CA 1.349 57.575 56.287 -0.101 0.000 0.904 254 K CB -2.026 30.428 32.500 -0.077 0.000 1.227 254 K HN 0.395 nan 8.250 nan 0.000 0.453 255 K N 1.405 121.724 120.400 -0.135 0.000 2.144 255 K HA 0.315 4.626 4.320 -0.015 0.000 0.270 255 K C 0.111 176.652 176.600 -0.097 0.000 1.005 255 K CA -0.770 55.453 56.287 -0.107 0.000 0.932 255 K CB 0.957 33.384 32.500 -0.121 0.000 1.021 255 K HN 0.147 nan 8.250 nan 0.000 0.462 256 R N 1.137 121.599 120.500 -0.063 0.000 2.539 256 R HA 0.103 4.434 4.340 -0.015 0.000 0.275 256 R C -0.189 176.098 176.300 -0.021 0.000 1.077 256 R CA -0.721 55.332 56.100 -0.079 0.000 1.097 256 R CB 0.313 30.577 30.300 -0.061 0.000 1.018 256 R HN 0.285 nan 8.270 nan 0.000 0.483 257 L N 4.125 125.316 121.223 -0.053 0.000 2.385 257 L HA 0.137 4.469 4.340 -0.015 0.000 0.281 257 L C -0.520 176.450 176.870 0.166 0.000 1.106 257 L CA 0.401 55.300 54.840 0.100 0.000 0.856 257 L CB 0.546 42.620 42.059 0.024 0.000 1.186 257 L HN 0.470 nan 8.230 nan 0.000 0.453 258 M N 4.868 124.597 119.600 0.215 0.000 2.228 258 M HA 0.290 4.762 4.480 -0.015 0.000 0.351 258 M C 1.379 177.873 176.300 0.324 0.000 1.233 258 M CA 0.545 55.960 55.300 0.192 0.000 1.129 258 M CB -0.054 32.606 32.600 0.101 0.000 1.604 258 M HN 0.830 nan 8.290 nan 0.000 0.457 259 G N 2.412 111.401 108.800 0.316 0.000 2.176 259 G HA2 -0.243 3.709 3.960 -0.015 0.000 0.253 259 G HA3 -0.243 3.709 3.960 -0.015 0.000 0.253 259 G C -0.254 174.882 174.900 0.393 0.000 0.979 259 G CA -0.436 44.907 45.100 0.406 0.000 0.641 259 G HN 0.518 nan 8.290 nan 0.000 0.530 260 F N 0.891 120.913 119.950 0.121 0.000 2.492 260 F HA 0.668 5.186 4.527 -0.016 0.000 0.327 260 F C 0.883 176.705 175.800 0.036 0.000 1.079 260 F CA 0.306 58.316 58.000 0.018 0.000 0.967 260 F CB 2.069 41.042 39.000 -0.044 0.000 1.169 260 F HN 1.061 nan 8.300 nan 0.000 0.472 261 G N 2.165 111.075 108.800 0.183 0.000 2.663 261 G HA2 0.161 4.113 3.960 -0.015 0.000 0.686 261 G HA3 0.161 4.113 3.960 -0.015 0.000 0.686 261 G C -1.834 173.229 174.900 0.272 0.000 1.246 261 G CA -0.924 44.289 45.100 0.187 0.000 0.795 261 G HN 1.025 nan 8.290 nan 0.000 0.627 262 H N 0.553 119.715 119.070 0.153 0.000 3.140 262 H HA 0.366 4.913 4.556 -0.014 0.000 0.336 262 H C 1.201 176.602 175.328 0.121 0.000 1.142 262 H CA -0.261 55.892 56.048 0.175 0.000 1.308 262 H CB 1.766 31.698 29.762 0.284 0.000 1.970 262 H HN 0.647 nan 8.280 nan 0.000 0.521 263 R N 2.493 122.913 120.500 -0.133 0.000 2.105 263 R HA -0.069 4.263 4.340 -0.015 0.000 0.239 263 R C 0.775 177.147 176.300 0.120 0.000 1.135 263 R CA 2.399 58.491 56.100 -0.013 0.000 0.967 263 R CB -0.436 29.811 30.300 -0.089 0.000 0.861 263 R HN 0.362 nan 8.270 nan 0.000 0.442 264 V N -1.330 118.770 119.914 0.311 0.000 2.627 264 V HA 0.116 4.227 4.120 -0.015 0.000 0.239 264 V C 0.246 176.403 176.094 0.104 0.000 1.077 264 V CA 0.193 62.569 62.300 0.126 0.000 1.103 264 V CB -0.505 31.276 31.823 -0.070 0.000 0.802 264 V HN 0.025 nan 8.190 nan 0.000 0.482 265 Y N 2.106 122.560 120.300 0.257 0.000 2.544 265 Y HA 0.257 4.800 4.550 -0.012 0.000 0.330 265 Y C 1.076 177.074 175.900 0.162 0.000 1.136 265 Y CA -0.271 57.882 58.100 0.089 0.000 1.417 265 Y CB 0.280 38.691 38.460 -0.080 0.000 1.229 265 Y HN 0.017 nan 8.280 nan 0.000 0.532 266 K N 2.147 122.728 120.400 0.302 0.000 2.726 266 K HA 0.255 4.567 4.320 -0.015 0.000 0.209 266 K C -0.038 176.711 176.600 0.249 0.000 1.082 266 K CA -0.041 56.414 56.287 0.280 0.000 1.081 266 K CB 0.860 33.485 32.500 0.208 0.000 0.830 266 K HN 0.729 nan 8.250 nan 0.000 0.470 267 T N -1.583 113.044 114.554 0.121 0.000 2.693 267 T HA 0.267 4.608 4.350 -0.015 0.000 0.304 267 T C -1.539 172.958 174.700 -0.337 0.000 1.471 267 T CA -0.583 61.316 62.100 -0.336 0.000 0.993 267 T CB 0.505 69.264 68.868 -0.182 0.000 1.554 267 T HN 0.127 nan 8.240 nan 0.000 0.496 268 Y N 2.209 122.135 120.300 -0.624 0.000 2.620 268 Y HA 0.207 4.749 4.550 -0.013 0.000 0.330 268 Y C 0.825 176.492 175.900 -0.388 0.000 1.186 268 Y CA 0.167 58.053 58.100 -0.357 0.000 1.467 268 Y CB 0.520 38.798 38.460 -0.303 0.000 1.262 268 Y HN 0.529 nan 8.280 nan 0.000 0.550 269 D N 8.358 128.628 120.400 -0.215 0.000 2.371 269 D HA 0.028 4.659 4.640 -0.015 0.000 0.256 269 D C -1.664 174.473 176.300 -0.272 0.000 1.193 269 D CA -2.048 51.620 54.000 -0.553 0.000 0.881 269 D CB 1.445 42.047 40.800 -0.329 0.000 1.143 269 D HN 0.328 nan 8.370 nan 0.000 0.473 270 P HA -0.120 nan 4.420 nan 0.000 0.221 270 P C 0.966 178.167 177.300 -0.165 0.000 1.145 270 P CA 0.965 63.931 63.100 -0.223 0.000 0.795 270 P CB 0.344 31.919 31.700 -0.208 0.000 0.775 271 R N -0.197 120.205 120.500 -0.163 0.000 2.119 271 R HA 0.115 4.446 4.340 -0.015 0.000 0.222 271 R C 2.495 178.784 176.300 -0.018 0.000 1.088 271 R CA 1.093 57.094 56.100 -0.165 0.000 0.984 271 R CB -0.836 29.359 30.300 -0.174 0.000 0.884 271 R HN 0.129 nan 8.270 nan 0.000 0.447 272 A N 1.877 124.770 122.820 0.122 0.000 1.898 272 A HA -0.156 4.156 4.320 -0.015 0.000 0.216 272 A C 1.757 179.516 177.584 0.292 0.000 1.181 272 A CA 1.221 53.463 52.037 0.342 0.000 0.620 272 A CB -0.182 19.017 19.000 0.333 0.000 0.819 272 A HN 0.145 nan 8.150 nan 0.000 0.442 273 K N -0.336 120.146 120.400 0.137 0.000 2.097 273 K HA -0.072 4.240 4.320 -0.015 0.000 0.206 273 K C 1.795 178.316 176.600 -0.132 0.000 1.049 273 K CA 1.441 57.671 56.287 -0.095 0.000 0.933 273 K CB -0.380 31.971 32.500 -0.248 0.000 0.717 273 K HN 0.575 nan 8.250 nan 0.000 0.442 274 I N 0.013 120.501 120.570 -0.137 0.000 2.233 274 I HA -0.204 3.958 4.170 -0.015 0.000 0.243 274 I C 2.057 178.066 176.117 -0.180 0.000 1.093 274 I CA 0.991 62.166 61.300 -0.207 0.000 1.380 274 I CB -0.274 37.547 38.000 -0.298 0.000 1.067 274 I HN -0.071 nan 8.210 nan 0.000 0.413 275 F N 1.515 121.389 119.950 -0.127 0.000 2.161 275 F HA -0.224 4.292 4.527 -0.017 0.000 0.300 275 F C 2.555 178.271 175.800 -0.140 0.000 1.089 275 F CA 1.540 59.478 58.000 -0.104 0.000 1.282 275 F CB -0.560 38.421 39.000 -0.032 0.000 1.010 275 F HN -0.045 nan 8.300 nan 0.000 0.485 276 K N 0.133 120.455 120.400 -0.129 0.000 2.002 276 K HA -0.133 4.178 4.320 -0.015 0.000 0.209 276 K C 2.464 178.899 176.600 -0.274 0.000 1.048 276 K CA 1.499 57.427 56.287 -0.598 0.000 0.930 276 K CB -0.830 31.127 32.500 -0.905 0.000 0.714 276 K HN 0.302 nan 8.250 nan 0.000 0.438 277 G N 1.530 110.208 108.800 -0.203 0.000 2.440 277 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.218 277 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.218 277 G C 1.525 176.334 174.900 -0.151 0.000 1.154 277 G CA 1.153 46.154 45.100 -0.164 0.000 0.767 277 G HN 0.296 nan 8.290 nan 0.000 0.552 278 I N 1.298 121.800 120.570 -0.113 0.000 2.179 278 I HA -0.170 3.992 4.170 -0.015 0.000 0.242 278 I C 3.337 179.396 176.117 -0.096 0.000 1.088 278 I CA 0.970 62.221 61.300 -0.081 0.000 1.357 278 I CB -0.382 37.601 38.000 -0.028 0.000 1.051 278 I HN 0.255 nan 8.210 nan 0.000 0.409 279 A N 0.577 123.351 122.820 -0.076 0.000 1.908 279 A HA -0.295 4.016 4.320 -0.015 0.000 0.218 279 A C 2.333 179.650 177.584 -0.445 0.000 1.181 279 A CA 2.180 54.153 52.037 -0.107 0.000 0.627 279 A CB -0.735 18.348 19.000 0.139 0.000 0.818 279 A HN 0.568 nan 8.150 nan 0.000 0.445 280 E N -0.026 119.791 120.200 -0.638 0.000 2.077 280 E HA -0.227 4.114 4.350 -0.015 0.000 0.193 280 E C 1.927 178.275 176.600 -0.419 0.000 0.989 280 E CA 1.490 57.353 56.400 -0.894 0.000 0.800 280 E CB -0.136 29.267 29.700 -0.495 0.000 0.746 280 E HN 0.653 nan 8.360 nan 0.000 0.452 281 K N 0.225 120.475 120.400 -0.250 0.000 2.062 281 K HA -0.031 4.280 4.320 -0.015 0.000 0.205 281 K C 2.325 178.856 176.600 -0.114 0.000 1.051 281 K CA 0.902 57.101 56.287 -0.146 0.000 0.941 281 K CB -0.012 32.424 32.500 -0.106 0.000 0.719 281 K HN 0.221 nan 8.250 nan 0.000 0.440 282 L N 1.149 122.307 121.223 -0.109 0.000 2.131 282 L HA -0.106 4.225 4.340 -0.015 0.000 0.206 282 L C 2.587 179.428 176.870 -0.049 0.000 1.087 282 L CA 1.352 56.157 54.840 -0.060 0.000 0.767 282 L CB -0.546 41.496 42.059 -0.029 0.000 0.917 282 L HN 0.288 nan 8.230 nan 0.000 0.441 283 S N -1.698 113.954 115.700 -0.080 0.000 2.428 283 S HA -0.112 4.349 4.470 -0.015 0.000 0.230 283 S C 2.071 176.692 174.600 0.036 0.000 1.014 283 S CA 0.870 59.062 58.200 -0.013 0.000 0.957 283 S CB -0.033 63.155 63.200 -0.021 0.000 0.784 283 S HN 0.242 nan 8.310 nan 0.000 0.499 284 S N 2.518 118.207 115.700 -0.017 0.000 2.426 284 S HA -0.210 4.251 4.470 -0.015 0.000 0.259 284 S C 1.486 176.054 174.600 -0.053 0.000 1.096 284 S CA 2.250 60.438 58.200 -0.020 0.000 1.219 284 S CB -0.428 62.739 63.200 -0.056 0.000 1.124 284 S HN 0.588 nan 8.310 nan 0.000 0.436 285 K N 0.995 121.371 120.400 -0.041 0.000 2.437 285 K HA 0.229 4.540 4.320 -0.015 0.000 0.198 285 K C -0.268 176.319 176.600 -0.022 0.000 1.024 285 K CA 0.291 56.551 56.287 -0.044 0.000 1.148 285 K CB 0.382 32.858 32.500 -0.040 0.000 0.860 285 K HN 0.219 nan 8.250 nan 0.000 0.515 286 K N 0.951 121.356 120.400 0.008 0.000 2.464 286 K HA 0.173 4.484 4.320 -0.015 0.000 0.252 286 K C -2.100 174.544 176.600 0.072 0.000 1.000 286 K CA -1.913 54.392 56.287 0.030 0.000 0.951 286 K CB 1.607 34.127 32.500 0.034 0.000 1.183 286 K HN -0.166 nan 8.250 nan 0.000 0.445 287 P HA -0.246 nan 4.420 nan 0.000 0.216 287 P C 0.671 178.045 177.300 0.123 0.000 1.157 287 P CA 1.486 64.635 63.100 0.082 0.000 0.880 287 P CB 0.419 32.144 31.700 0.041 0.000 0.791 288 E N -0.489 119.765 120.200 0.090 0.000 2.110 288 E HA -0.078 4.263 4.350 -0.015 0.000 0.193 288 E C 2.162 178.826 176.600 0.107 0.000 0.988 288 E CA 0.762 57.216 56.400 0.090 0.000 0.804 288 E CB -1.079 28.665 29.700 0.072 0.000 0.745 288 E HN 0.174 nan 8.360 nan 0.000 0.458 289 V N 1.016 121.000 119.914 0.117 0.000 2.535 289 V HA -0.169 3.942 4.120 -0.015 0.000 0.246 289 V C 2.452 178.634 176.094 0.148 0.000 1.045 289 V CA 1.350 63.726 62.300 0.126 0.000 1.058 289 V CB -0.665 31.224 31.823 0.110 0.000 0.689 289 V HN 0.382 nan 8.190 nan 0.000 0.461 290 H N 1.308 120.424 119.070 0.077 0.000 2.353 290 H HA -0.262 4.285 4.556 -0.016 0.000 0.298 290 H C 2.385 177.787 175.328 0.124 0.000 1.103 290 H CA 2.411 58.518 56.048 0.098 0.000 1.293 290 H CB 0.160 29.955 29.762 0.056 0.000 1.372 290 H HN 0.407 nan 8.280 nan 0.000 0.501 291 K N 0.185 120.608 120.400 0.037 0.000 2.057 291 K HA -0.087 4.224 4.320 -0.015 0.000 0.207 291 K C 2.338 178.903 176.600 -0.058 0.000 1.049 291 K CA 1.348 57.620 56.287 -0.025 0.000 0.931 291 K CB 0.033 32.566 32.500 0.054 0.000 0.714 291 K HN 0.103 nan 8.250 nan 0.000 0.440 292 V N 0.673 120.590 119.914 0.006 0.000 2.332 292 V HA -0.264 3.847 4.120 -0.015 0.000 0.248 292 V C 2.079 178.093 176.094 -0.134 0.000 1.055 292 V CA 1.921 64.217 62.300 -0.007 0.000 1.038 292 V CB -0.656 31.233 31.823 0.109 0.000 0.651 292 V HN 0.387 nan 8.190 nan 0.000 0.450 293 Y N 0.921 121.123 120.300 -0.163 0.000 2.145 293 Y HA -0.206 4.334 4.550 -0.016 0.000 0.286 293 Y C 2.617 178.393 175.900 -0.206 0.000 1.145 293 Y CA 2.023 60.028 58.100 -0.158 0.000 1.148 293 Y CB -0.216 38.192 38.460 -0.087 0.000 0.981 293 Y HN 0.288 nan 8.280 nan 0.000 0.507 294 E N 0.130 120.162 120.200 -0.281 0.000 2.070 294 E HA -0.261 4.081 4.350 -0.015 0.000 0.197 294 E C 2.226 178.662 176.600 -0.274 0.000 1.004 294 E CA 1.980 58.204 56.400 -0.295 0.000 0.805 294 E CB -0.371 29.177 29.700 -0.253 0.000 0.744 294 E HN 0.560 nan 8.360 nan 0.000 0.451 295 I N 0.924 121.338 120.570 -0.260 0.000 2.163 295 I HA -0.312 3.849 4.170 -0.015 0.000 0.243 295 I C 2.584 178.458 176.117 -0.405 0.000 1.085 295 I CA 1.122 62.272 61.300 -0.250 0.000 1.347 295 I CB -0.359 37.521 38.000 -0.199 0.000 1.044 295 I HN 0.087 nan 8.210 nan 0.000 0.408 296 A N 0.852 123.202 122.820 -0.784 0.000 1.892 296 A HA -0.276 4.035 4.320 -0.015 0.000 0.218 296 A C 2.452 179.871 177.584 -0.274 0.000 1.188 296 A CA 2.823 54.228 52.037 -1.054 0.000 0.631 296 A CB -1.345 16.868 19.000 -1.312 0.000 0.822 296 A HN 0.548 nan 8.150 nan 0.000 0.447 297 T N -2.121 112.259 114.554 -0.290 0.000 2.904 297 T HA -0.075 4.266 4.350 -0.015 0.000 0.267 297 T C 1.834 176.500 174.700 -0.055 0.000 1.059 297 T CA 1.532 63.569 62.100 -0.106 0.000 1.137 297 T CB -0.169 68.549 68.868 -0.250 0.000 0.879 297 T HN 0.509 nan 8.240 nan 0.000 0.467 298 K N 0.636 120.981 120.400 -0.091 0.000 2.001 298 K HA 0.026 4.337 4.320 -0.015 0.000 0.208 298 K C 2.213 178.846 176.600 0.055 0.000 1.048 298 K CA 1.042 57.307 56.287 -0.037 0.000 0.932 298 K CB -0.578 31.924 32.500 0.004 0.000 0.715 298 K HN 0.213 nan 8.250 nan 0.000 0.437 299 L N 2.113 123.409 121.223 0.123 0.000 2.081 299 L HA -0.203 4.128 4.340 -0.015 0.000 0.212 299 L C 2.214 179.191 176.870 0.178 0.000 1.080 299 L CA 1.981 56.956 54.840 0.225 0.000 0.754 299 L CB -0.650 41.585 42.059 0.293 0.000 0.893 299 L HN 0.411 nan 8.230 nan 0.000 0.433 300 E N -1.012 119.311 120.200 0.205 0.000 2.058 300 E HA -0.301 4.040 4.350 -0.015 0.000 0.194 300 E C 1.930 178.619 176.600 0.149 0.000 0.997 300 E CA 1.550 58.075 56.400 0.209 0.000 0.801 300 E CB -0.286 29.536 29.700 0.203 0.000 0.746 300 E HN 0.650 nan 8.360 nan 0.000 0.450 301 D N -0.611 119.789 120.400 -0.000 0.000 2.117 301 D HA -0.167 4.464 4.640 -0.015 0.000 0.197 301 D C 1.848 178.000 176.300 -0.246 0.000 0.987 301 D CA 0.934 54.858 54.000 -0.127 0.000 0.829 301 D CB -0.146 40.506 40.800 -0.247 0.000 0.961 301 D HN 0.179 nan 8.370 nan 0.000 0.460 302 F N 1.215 120.995 119.950 -0.283 0.000 2.134 302 F HA -0.007 4.512 4.527 -0.013 0.000 0.299 302 F C 2.690 178.106 175.800 -0.640 0.000 1.097 302 F CA 1.344 58.976 58.000 -0.613 0.000 1.264 302 F CB -0.947 37.358 39.000 -1.159 0.000 1.001 302 F HN 0.024 nan 8.300 nan 0.000 0.479 303 G N 0.131 108.754 108.800 -0.295 0.000 2.421 303 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.216 303 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.216 303 G C 1.807 176.753 174.900 0.076 0.000 1.171 303 G CA 1.044 46.019 45.100 -0.209 0.000 0.775 303 G HN 0.353 nan 8.290 nan 0.000 0.543 304 I N 0.344 121.052 120.570 0.231 0.000 2.252 304 I HA -0.116 4.045 4.170 -0.015 0.000 0.245 304 I C 2.663 178.812 176.117 0.054 0.000 1.102 304 I CA 0.865 62.293 61.300 0.214 0.000 1.385 304 I CB -0.055 38.090 38.000 0.241 0.000 1.064 304 I HN -0.018 nan 8.210 nan 0.000 0.414 305 K N 1.054 121.455 120.400 0.002 0.000 2.063 305 K HA -0.128 4.183 4.320 -0.015 0.000 0.208 305 K C 2.157 178.721 176.600 -0.061 0.000 1.048 305 K CA 1.727 57.998 56.287 -0.026 0.000 0.928 305 K CB -0.733 31.739 32.500 -0.047 0.000 0.713 305 K HN 0.346 nan 8.250 nan 0.000 0.442 306 A N -0.204 122.534 122.820 -0.136 0.000 1.897 306 A HA -0.028 4.284 4.320 -0.015 0.000 0.215 306 A C 1.648 178.956 177.584 -0.459 0.000 1.181 306 A CA 1.182 52.992 52.037 -0.378 0.000 0.620 306 A CB -0.267 18.371 19.000 -0.604 0.000 0.821 306 A HN 0.229 nan 8.150 nan 0.000 0.443 307 F N -1.207 118.760 119.950 0.027 0.000 2.740 307 F HA 0.259 4.776 4.527 -0.016 0.000 0.304 307 F C 2.392 178.117 175.800 -0.126 0.000 1.098 307 F CA -0.242 57.751 58.000 -0.010 0.000 1.258 307 F CB -0.763 38.258 39.000 0.034 0.000 1.061 307 F HN 0.218 nan 8.300 nan 0.000 0.598 308 G N 0.627 109.359 108.800 -0.112 0.000 2.547 308 G HA2 -0.366 3.585 3.960 -0.015 0.000 0.221 308 G HA3 -0.366 3.585 3.960 -0.015 0.000 0.221 308 G C 1.833 176.695 174.900 -0.064 0.000 1.140 308 G CA 1.690 46.521 45.100 -0.449 0.000 0.760 308 G HN 0.428 nan 8.290 nan 0.000 0.583 309 S N 0.017 115.743 115.700 0.043 0.000 2.447 309 S HA 0.044 4.505 4.470 -0.015 0.000 0.233 309 S C 1.836 176.503 174.600 0.113 0.000 1.006 309 S CA 1.093 59.350 58.200 0.096 0.000 0.957 309 S CB -0.036 63.208 63.200 0.072 0.000 0.773 309 S HN 0.283 nan 8.310 nan 0.000 0.507 310 K N 1.046 121.517 120.400 0.118 0.000 2.476 310 K HA 0.193 4.504 4.320 -0.015 0.000 0.196 310 K C 1.179 177.870 176.600 0.152 0.000 1.025 310 K CA 0.508 56.877 56.287 0.138 0.000 1.138 310 K CB -0.372 32.232 32.500 0.174 0.000 0.860 310 K HN 0.603 nan 8.250 nan 0.000 0.515 311 G N 2.057 110.968 108.800 0.186 0.000 2.179 311 G HA2 -0.263 3.688 3.960 -0.015 0.000 0.257 311 G HA3 -0.263 3.688 3.960 -0.015 0.000 0.257 311 G C 0.089 175.160 174.900 0.285 0.000 1.010 311 G CA 0.060 45.341 45.100 0.301 0.000 0.736 311 G HN 0.344 nan 8.290 nan 0.000 0.513 312 I N 0.214 120.841 120.570 0.096 0.000 2.328 312 I HA 0.561 4.722 4.170 -0.015 0.000 0.287 312 I C -0.068 176.026 176.117 -0.038 0.000 1.012 312 I CA -0.931 60.440 61.300 0.119 0.000 1.195 312 I CB 0.764 38.830 38.000 0.110 0.000 1.350 312 I HN 0.058 nan 8.210 nan 0.000 0.464 313 Y N 6.072 126.379 120.300 0.011 0.000 2.634 313 Y HA 0.474 5.015 4.550 -0.016 0.000 0.340 313 Y C -2.363 172.926 175.900 -1.017 0.000 1.058 313 Y CA -2.677 55.164 58.100 -0.433 0.000 1.081 313 Y CB 1.420 39.702 38.460 -0.295 0.000 1.295 313 Y HN 0.357 nan 8.280 nan 0.000 0.487 314 P HA -0.003 nan 4.420 nan 0.000 0.265 314 P C -1.141 175.845 177.300 -0.522 0.000 1.187 314 P CA 0.235 62.611 63.100 -1.207 0.000 0.766 314 P CB 0.358 31.372 31.700 -1.143 0.000 0.820 315 N N -0.486 118.117 118.700 -0.161 0.000 2.741 315 N HA 0.269 5.000 4.740 -0.015 0.000 0.310 315 N C 0.986 176.586 175.510 0.150 0.000 1.295 315 N CA -0.604 52.485 53.050 0.065 0.000 0.893 315 N CB -0.824 37.824 38.487 0.268 0.000 1.247 315 N HN 0.283 nan 8.380 nan 0.000 0.596 316 T N -3.794 110.869 114.554 0.182 0.000 2.803 316 T HA -0.155 4.186 4.350 -0.015 0.000 0.269 316 T C 0.537 175.297 174.700 0.099 0.000 1.052 316 T CA 1.474 63.675 62.100 0.168 0.000 1.136 316 T CB -0.568 68.345 68.868 0.076 0.000 0.864 316 T HN 0.449 nan 8.240 nan 0.000 0.467 317 D N -0.223 120.295 120.400 0.196 0.000 2.347 317 D HA 0.054 4.685 4.640 -0.015 0.000 0.215 317 D C 1.400 177.762 176.300 0.103 0.000 0.976 317 D CA 0.297 54.400 54.000 0.172 0.000 0.884 317 D CB -0.455 40.501 40.800 0.260 0.000 0.915 317 D HN 0.537 nan 8.370 nan 0.000 0.526 318 Y N -0.443 119.855 120.300 -0.002 0.000 2.181 318 Y HA -0.186 4.353 4.550 -0.017 0.000 0.288 318 Y C 1.424 177.194 175.900 -0.216 0.000 1.146 318 Y CA 1.581 59.615 58.100 -0.110 0.000 1.164 318 Y CB -0.017 38.298 38.460 -0.243 0.000 0.982 318 Y HN -0.101 nan 8.280 nan 0.000 0.515 319 F N -1.812 118.219 119.950 0.136 0.000 2.717 319 F HA 0.038 4.559 4.527 -0.010 0.000 0.297 319 F C 2.440 178.092 175.800 -0.247 0.000 1.113 319 F CA 0.400 58.427 58.000 0.045 0.000 1.319 319 F CB -0.202 38.917 39.000 0.199 0.000 1.097 319 F HN -0.016 nan 8.300 nan 0.000 0.595 320 S N 0.004 115.423 115.700 -0.468 0.000 2.399 320 S HA -0.114 4.347 4.470 -0.015 0.000 0.231 320 S C 2.317 176.514 174.600 -0.673 0.000 1.022 320 S CA 1.292 58.851 58.200 -1.069 0.000 0.983 320 S CB -1.188 61.232 63.200 -1.300 0.000 0.803 320 S HN 0.338 nan 8.310 nan 0.000 0.480 321 G N 1.859 110.467 108.800 -0.320 0.000 2.408 321 G HA2 -0.034 3.918 3.960 -0.015 0.000 0.217 321 G HA3 -0.034 3.918 3.960 -0.015 0.000 0.217 321 G C 1.398 176.125 174.900 -0.289 0.000 1.150 321 G CA 0.898 45.781 45.100 -0.362 0.000 0.776 321 G HN 0.583 nan 8.290 nan 0.000 0.542 322 I N 0.428 120.969 120.570 -0.049 0.000 2.226 322 I HA -0.152 4.009 4.170 -0.015 0.000 0.245 322 I C 2.757 178.877 176.117 0.004 0.000 1.100 322 I CA 0.401 61.742 61.300 0.068 0.000 1.374 322 I CB -0.294 37.837 38.000 0.220 0.000 1.057 322 I HN 0.017 nan 8.210 nan 0.000 0.413 323 V N 0.353 120.216 119.914 -0.085 0.000 2.255 323 V HA -0.341 3.770 4.120 -0.015 0.000 0.247 323 V C 2.241 178.319 176.094 -0.027 0.000 1.051 323 V CA 2.133 64.385 62.300 -0.080 0.000 1.018 323 V CB -0.934 30.827 31.823 -0.102 0.000 0.641 323 V HN 0.363 nan 8.190 nan 0.000 0.445 324 Y N -1.140 119.102 120.300 -0.097 0.000 2.224 324 Y HA -0.278 4.264 4.550 -0.012 0.000 0.289 324 Y C 2.619 178.593 175.900 0.123 0.000 1.146 324 Y CA 1.665 59.746 58.100 -0.031 0.000 1.182 324 Y CB -0.191 38.023 38.460 -0.409 0.000 0.983 324 Y HN 0.182 nan 8.280 nan 0.000 0.524 325 M N -0.519 119.159 119.600 0.130 0.000 2.132 325 M HA -0.232 4.239 4.480 -0.015 0.000 0.263 325 M C 2.168 178.577 176.300 0.182 0.000 1.065 325 M CA 1.674 57.130 55.300 0.261 0.000 1.122 325 M CB -0.096 32.652 32.600 0.247 0.000 1.365 325 M HN 0.101 nan 8.290 nan 0.000 0.411 326 S N 0.919 116.694 115.700 0.125 0.000 2.382 326 S HA -0.112 4.349 4.470 -0.015 0.000 0.228 326 S C 1.663 176.300 174.600 0.063 0.000 1.027 326 S CA 1.318 59.565 58.200 0.077 0.000 0.991 326 S CB -0.500 62.731 63.200 0.052 0.000 0.823 326 S HN 0.515 nan 8.310 nan 0.000 0.469 327 I N 0.423 121.075 120.570 0.138 0.000 2.493 327 I HA -0.049 4.112 4.170 -0.015 0.000 0.254 327 I C 1.849 177.921 176.117 -0.075 0.000 1.160 327 I CA 0.998 62.379 61.300 0.135 0.000 1.445 327 I CB -0.161 38.068 38.000 0.381 0.000 1.086 327 I HN 0.518 nan 8.210 nan 0.000 0.433 328 G N -0.274 108.497 108.800 -0.048 0.000 2.273 328 G HA2 -0.162 3.789 3.960 -0.015 0.000 0.162 328 G HA3 -0.162 3.789 3.960 -0.015 0.000 0.162 328 G C -0.013 174.828 174.900 -0.097 0.000 1.006 328 G CA -0.776 44.151 45.100 -0.289 0.000 0.704 328 G HN 0.093 nan 8.290 nan 0.000 0.487 329 F N 2.898 123.065 119.950 0.360 0.000 2.404 329 F HA 0.537 5.054 4.527 -0.016 0.000 0.345 329 F C -1.321 174.764 175.800 0.475 0.000 1.110 329 F CA -2.299 55.965 58.000 0.440 0.000 1.130 329 F CB 1.475 40.743 39.000 0.446 0.000 1.129 329 F HN -0.130 nan 8.300 nan 0.000 0.500 330 P HA 0.078 nan 4.420 nan 0.000 0.277 330 P C -0.673 176.663 177.300 0.061 0.000 1.240 330 P CA -0.469 62.811 63.100 0.300 0.000 0.798 330 P CB 1.437 33.274 31.700 0.229 0.000 0.979 331 L N 4.263 125.495 121.223 0.016 0.000 2.395 331 L HA 0.253 4.584 4.340 -0.015 0.000 0.268 331 L C 0.457 177.237 176.870 -0.149 0.000 1.223 331 L CA 0.255 54.976 54.840 -0.199 0.000 1.093 331 L CB -1.593 40.489 42.059 0.039 0.000 1.349 331 L HN 0.469 nan 8.230 nan 0.000 0.427 332 R N 1.467 121.844 120.500 -0.205 0.000 2.690 332 R HA 0.425 4.756 4.340 -0.015 0.000 0.269 332 R C -0.221 176.010 176.300 -0.115 0.000 1.037 332 R CA -0.614 55.420 56.100 -0.110 0.000 0.877 332 R CB 0.325 30.597 30.300 -0.048 0.000 1.255 332 R HN 0.188 nan 8.270 nan 0.000 0.467 333 N N 0.404 119.058 118.700 -0.076 0.000 2.681 333 N HA -0.258 4.473 4.740 -0.015 0.000 0.250 333 N C -0.648 174.824 175.510 -0.063 0.000 1.133 333 N CA 1.405 54.421 53.050 -0.056 0.000 0.732 333 N CB -1.052 37.411 38.487 -0.040 0.000 1.107 333 N HN 0.934 nan 8.380 nan 0.000 0.559 334 N N -1.543 117.100 118.700 -0.094 0.000 2.725 334 N HA -0.207 4.524 4.740 -0.015 0.000 0.249 334 N C 0.692 176.150 175.510 -0.086 0.000 1.103 334 N CA 1.043 54.044 53.050 -0.082 0.000 0.707 334 N CB -1.145 37.316 38.487 -0.044 0.000 1.043 334 N HN 0.607 nan 8.380 nan 0.000 0.553 335 I N -0.665 119.822 120.570 -0.139 0.000 2.264 335 I HA -0.330 3.831 4.170 -0.015 0.000 0.248 335 I C 1.543 177.617 176.117 -0.073 0.000 1.111 335 I CA 1.166 62.411 61.300 -0.092 0.000 1.382 335 I CB -0.312 37.676 38.000 -0.021 0.000 1.060 335 I HN 0.230 nan 8.210 nan 0.000 0.418 336 Y N 1.038 121.285 120.300 -0.088 0.000 2.224 336 Y HA -0.204 4.338 4.550 -0.013 0.000 0.289 336 Y C 2.928 178.773 175.900 -0.092 0.000 1.146 336 Y CA 1.216 59.249 58.100 -0.111 0.000 1.182 336 Y CB -1.844 36.694 38.460 0.131 0.000 0.983 336 Y HN 0.196 nan 8.280 nan 0.000 0.524 337 T N -0.007 114.606 114.554 0.099 0.000 2.788 337 T HA -0.153 4.188 4.350 -0.015 0.000 0.268 337 T C 2.235 176.895 174.700 -0.067 0.000 1.044 337 T CA 1.316 63.421 62.100 0.008 0.000 1.139 337 T CB -0.569 68.275 68.868 -0.040 0.000 0.867 337 T HN 0.399 nan 8.240 nan 0.000 0.454 338 A N 1.207 123.980 122.820 -0.078 0.000 1.969 338 A HA 0.069 4.380 4.320 -0.015 0.000 0.218 338 A C 2.267 179.755 177.584 -0.162 0.000 1.169 338 A CA 1.017 52.999 52.037 -0.092 0.000 0.635 338 A CB -0.738 18.227 19.000 -0.058 0.000 0.810 338 A HN 0.489 nan 8.150 nan 0.000 0.445 339 L N -2.043 119.011 121.223 -0.282 0.000 2.109 339 L HA -0.082 4.249 4.340 -0.015 0.000 0.207 339 L C 2.439 179.202 176.870 -0.178 0.000 1.086 339 L CA 1.258 55.843 54.840 -0.425 0.000 0.760 339 L CB -0.593 40.858 42.059 -1.013 0.000 0.910 339 L HN 0.558 nan 8.230 nan 0.000 0.437 340 F N 1.109 120.860 119.950 -0.332 0.000 2.065 340 F HA -0.358 4.161 4.527 -0.013 0.000 0.298 340 F C 2.557 178.106 175.800 -0.418 0.000 1.112 340 F CA 1.210 58.891 58.000 -0.532 0.000 1.212 340 F CB 0.053 38.636 39.000 -0.694 0.000 0.975 340 F HN 0.071 nan 8.300 nan 0.000 0.476 341 A N 0.454 123.220 122.820 -0.091 0.000 1.940 341 A HA -0.240 4.071 4.320 -0.015 0.000 0.219 341 A C 1.960 179.421 177.584 -0.205 0.000 1.176 341 A CA 1.675 53.592 52.037 -0.200 0.000 0.631 341 A CB -1.176 17.807 19.000 -0.028 0.000 0.814 341 A HN 0.548 nan 8.150 nan 0.000 0.446 342 L N -0.091 121.043 121.223 -0.147 0.000 2.042 342 L HA -0.144 4.187 4.340 -0.015 0.000 0.210 342 L C 2.568 179.360 176.870 -0.129 0.000 1.076 342 L CA 2.763 57.513 54.840 -0.150 0.000 0.749 342 L CB -0.789 41.096 42.059 -0.291 0.000 0.893 342 L HN 0.352 nan 8.230 nan 0.000 0.432 343 S N -0.974 114.663 115.700 -0.105 0.000 2.371 343 S HA -0.196 4.265 4.470 -0.015 0.000 0.224 343 S C 2.234 176.705 174.600 -0.216 0.000 1.029 343 S CA 1.110 59.265 58.200 -0.076 0.000 0.978 343 S CB -0.362 62.886 63.200 0.080 0.000 0.833 343 S HN 0.522 nan 8.310 nan 0.000 0.466 344 R N 1.022 121.319 120.500 -0.337 0.000 2.193 344 R HA 0.176 4.507 4.340 -0.015 0.000 0.213 344 R C 1.998 177.714 176.300 -0.974 0.000 1.055 344 R CA 1.067 56.782 56.100 -0.641 0.000 0.995 344 R CB -1.324 28.546 30.300 -0.716 0.000 0.893 344 R HN 0.332 nan 8.270 nan 0.000 0.459 345 V N 0.256 119.736 119.914 -0.723 0.000 2.453 345 V HA -0.301 3.810 4.120 -0.015 0.000 0.252 345 V C 1.393 177.375 176.094 -0.186 0.000 1.068 345 V CA 2.622 64.743 62.300 -0.298 0.000 1.070 345 V CB -0.491 31.326 31.823 -0.011 0.000 0.664 345 V HN 0.525 nan 8.190 nan 0.000 0.461 346 T N 0.010 114.411 114.554 -0.255 0.000 2.652 346 T HA -0.139 4.202 4.350 -0.015 0.000 0.267 346 T C 1.699 176.218 174.700 -0.301 0.000 1.039 346 T CA 1.691 63.644 62.100 -0.246 0.000 1.153 346 T CB -0.864 67.813 68.868 -0.318 0.000 0.863 346 T HN 0.670 nan 8.240 nan 0.000 0.428 347 G N 0.243 108.777 108.800 -0.444 0.000 2.402 347 G HA2 -0.170 3.781 3.960 -0.015 0.000 0.216 347 G HA3 -0.170 3.781 3.960 -0.015 0.000 0.216 347 G C 1.339 176.215 174.900 -0.041 0.000 1.162 347 G CA 0.473 45.391 45.100 -0.303 0.000 0.777 347 G HN 0.400 nan 8.290 nan 0.000 0.539 348 W N 1.142 122.290 121.300 -0.253 0.000 2.317 348 W HA -0.089 4.563 4.660 -0.013 0.000 0.318 348 W C 2.834 178.678 176.519 -1.125 0.000 1.227 348 W CA 1.215 58.172 57.345 -0.647 0.000 1.269 348 W CB -1.218 27.962 29.460 -0.466 0.000 1.155 348 W HN 0.365 nan 8.180 nan 0.000 0.484 349 Q N -0.379 119.220 119.800 -0.334 0.000 2.124 349 Q HA -0.110 4.221 4.340 -0.015 0.000 0.202 349 Q C 2.425 178.376 176.000 -0.082 0.000 0.977 349 Q CA 1.790 57.486 55.803 -0.178 0.000 0.850 349 Q CB -0.635 28.108 28.738 0.009 0.000 0.901 349 Q HN 0.200 nan 8.270 nan 0.000 0.429 350 A N 0.990 123.762 122.820 -0.079 0.000 1.877 350 A HA -0.224 4.088 4.320 -0.015 0.000 0.216 350 A C 1.784 179.321 177.584 -0.079 0.000 1.186 350 A CA 1.400 53.414 52.037 -0.039 0.000 0.620 350 A CB -0.765 18.265 19.000 0.050 0.000 0.822 350 A HN 0.376 nan 8.150 nan 0.000 0.443 351 H N -1.447 117.604 119.070 -0.030 0.000 2.353 351 H HA -0.125 4.422 4.556 -0.015 0.000 0.300 351 H C 1.977 177.387 175.328 0.137 0.000 1.090 351 H CA 1.864 57.927 56.048 0.025 0.000 1.327 351 H CB -0.353 29.423 29.762 0.025 0.000 1.383 351 H HN 0.543 nan 8.280 nan 0.000 0.508 352 F N 0.659 120.731 119.950 0.203 0.000 2.134 352 F HA -0.106 4.413 4.527 -0.014 0.000 0.299 352 F C 2.705 178.534 175.800 0.048 0.000 1.097 352 F CA 0.332 58.405 58.000 0.122 0.000 1.264 352 F CB -1.192 37.934 39.000 0.209 0.000 1.001 352 F HN 0.054 nan 8.300 nan 0.000 0.479 353 I N -0.009 120.744 120.570 0.304 0.000 2.179 353 I HA -0.273 3.888 4.170 -0.015 0.000 0.242 353 I C 2.536 178.691 176.117 0.063 0.000 1.088 353 I CA 1.595 63.026 61.300 0.218 0.000 1.357 353 I CB -0.479 37.644 38.000 0.205 0.000 1.051 353 I HN 0.165 nan 8.210 nan 0.000 0.409 354 E N 0.265 120.486 120.200 0.036 0.000 2.110 354 E HA -0.287 4.054 4.350 -0.015 0.000 0.193 354 E C 2.222 178.738 176.600 -0.140 0.000 0.988 354 E CA 1.433 57.806 56.400 -0.046 0.000 0.804 354 E CB -0.124 29.532 29.700 -0.073 0.000 0.745 354 E HN 0.513 nan 8.360 nan 0.000 0.458 355 Y N 0.294 120.486 120.300 -0.180 0.000 2.109 355 Y HA -0.201 4.340 4.550 -0.015 0.000 0.285 355 Y C 2.166 177.910 175.900 -0.260 0.000 1.131 355 Y CA 1.646 59.598 58.100 -0.246 0.000 1.121 355 Y CB -0.202 38.172 38.460 -0.144 0.000 0.987 355 Y HN -0.112 nan 8.280 nan 0.000 0.495 356 V N 0.576 120.363 119.914 -0.212 0.000 2.343 356 V HA -0.277 3.834 4.120 -0.015 0.000 0.247 356 V C 2.071 177.997 176.094 -0.280 0.000 1.051 356 V CA 2.286 64.349 62.300 -0.395 0.000 1.036 356 V CB -0.588 30.718 31.823 -0.862 0.000 0.654 356 V HN 0.430 nan 8.190 nan 0.000 0.451 357 E N -0.463 119.639 120.200 -0.164 0.000 2.106 357 E HA -0.176 4.165 4.350 -0.015 0.000 0.192 357 E C 1.916 178.476 176.600 -0.066 0.000 0.984 357 E CA 1.322 57.684 56.400 -0.063 0.000 0.806 357 E CB 0.063 29.769 29.700 0.011 0.000 0.750 357 E HN 0.667 nan 8.360 nan 0.000 0.458 358 E N -0.972 119.160 120.200 -0.113 0.000 2.571 358 E HA 0.019 4.361 4.350 -0.015 0.000 0.222 358 E C 0.315 176.879 176.600 -0.061 0.000 0.904 358 E CA 0.065 56.462 56.400 -0.006 0.000 1.157 358 E CB 0.820 30.638 29.700 0.196 0.000 1.158 358 E HN 0.151 nan 8.360 nan 0.000 0.540 359 Q N 0.675 120.262 119.800 -0.355 0.000 2.155 359 Q HA 0.156 4.487 4.340 -0.015 0.000 0.278 359 Q C -0.376 175.187 176.000 -0.729 0.000 0.851 359 Q CA -0.327 55.213 55.803 -0.439 0.000 1.052 359 Q CB 0.103 28.476 28.738 -0.608 0.000 1.307 359 Q HN -0.133 nan 8.270 nan 0.000 0.403 360 Q N 2.460 121.917 119.800 -0.571 0.000 2.255 360 Q HA 0.157 4.488 4.340 -0.015 0.000 0.280 360 Q C -1.086 174.723 176.000 -0.319 0.000 1.068 360 Q CA 0.925 56.404 55.803 -0.541 0.000 0.911 360 Q CB 0.640 29.199 28.738 -0.299 0.000 1.157 360 Q HN 0.453 nan 8.270 nan 0.000 0.380 361 R N 3.861 124.237 120.500 -0.207 0.000 2.561 361 R HA 0.336 4.667 4.340 -0.015 0.000 0.266 361 R C -1.499 174.858 176.300 0.095 0.000 1.091 361 R CA -1.025 55.059 56.100 -0.026 0.000 0.927 361 R CB 0.851 31.140 30.300 -0.018 0.000 1.240 361 R HN 0.743 nan 8.270 nan 0.000 0.449 362 L N 4.758 126.007 121.223 0.043 0.000 2.578 362 L HA 0.156 4.487 4.340 -0.015 0.000 0.279 362 L C -0.705 176.186 176.870 0.035 0.000 1.227 362 L CA 0.967 55.827 54.840 0.034 0.000 0.900 362 L CB 0.275 42.339 42.059 0.008 0.000 1.144 362 L HN 0.526 nan 8.230 nan 0.000 0.496 363 I N 6.608 127.181 120.570 0.005 0.000 2.297 363 I HA 0.402 4.564 4.170 -0.015 0.000 0.291 363 I C 0.121 176.221 176.117 -0.028 0.000 1.033 363 I CA -0.304 60.985 61.300 -0.020 0.000 1.253 363 I CB 0.362 38.310 38.000 -0.087 0.000 1.396 363 I HN 0.538 nan 8.210 nan 0.000 0.476 364 R N 8.118 128.609 120.500 -0.016 0.000 3.107 364 R HA 0.345 4.676 4.340 -0.015 0.000 0.251 364 R C -2.562 173.732 176.300 -0.010 0.000 1.818 364 R CA -1.087 55.004 56.100 -0.015 0.000 1.228 364 R CB 0.836 31.129 30.300 -0.010 0.000 1.459 364 R HN 0.471 nan 8.270 nan 0.000 0.520 365 P HA 0.513 nan 4.420 nan 0.000 0.307 365 P C -0.578 176.720 177.300 -0.004 0.000 1.306 365 P CA -0.581 62.515 63.100 -0.007 0.000 0.742 365 P CB 1.137 32.830 31.700 -0.012 0.000 1.349 366 R N -1.976 118.525 120.500 0.001 0.000 2.930 366 R HA 0.805 5.137 4.340 -0.015 0.000 0.257 366 R C -0.571 175.737 176.300 0.013 0.000 1.107 366 R CA -0.879 55.225 56.100 0.007 0.000 0.999 366 R CB 1.397 31.703 30.300 0.010 0.000 1.209 366 R HN 0.715 nan 8.270 nan 0.000 0.486 367 A N 0.456 123.291 122.820 0.025 0.000 2.384 367 A HA 0.624 4.936 4.320 -0.015 0.000 0.312 367 A C -0.716 176.902 177.584 0.056 0.000 1.113 367 A CA -0.670 51.389 52.037 0.037 0.000 0.779 367 A CB 1.460 20.488 19.000 0.047 0.000 1.307 367 A HN 0.292 nan 8.150 nan 0.000 0.436 368 V N 1.654 121.600 119.914 0.053 0.000 2.432 368 V HA 0.136 4.247 4.120 -0.015 0.000 0.271 368 V C -0.352 175.805 176.094 0.104 0.000 1.046 368 V CA -0.046 62.293 62.300 0.066 0.000 0.945 368 V CB 0.463 32.305 31.823 0.031 0.000 0.992 368 V HN 0.754 nan 8.190 nan 0.000 0.471 369 Y N 4.231 124.529 120.300 -0.003 0.000 2.359 369 Y HA 0.400 4.941 4.550 -0.015 0.000 0.334 369 Y C 0.619 176.518 175.900 -0.002 0.000 1.058 369 Y CA 0.225 58.324 58.100 -0.002 0.000 1.244 369 Y CB 1.343 39.802 38.460 -0.001 0.000 1.187 369 Y HN 0.369 nan 8.280 nan 0.000 0.510 370 V N 6.031 125.560 119.914 -0.642 0.000 3.261 370 V HA 0.290 4.401 4.120 -0.015 0.000 0.330 370 V C 0.606 176.345 176.094 -0.593 0.000 1.461 370 V CA 0.559 62.590 62.300 -0.449 0.000 1.127 370 V CB 0.153 31.854 31.823 -0.203 0.000 1.044 370 V HN 0.966 nan 8.190 nan 0.000 0.499 371 G N 0.946 109.016 108.800 -1.217 0.000 2.583 371 G HA2 0.556 4.507 3.960 -0.015 0.000 0.280 371 G HA3 0.556 4.507 3.960 -0.015 0.000 0.280 371 G C -2.496 172.204 174.900 -0.332 0.000 1.376 371 G CA -1.105 43.590 45.100 -0.674 0.000 1.043 371 G HN 0.224 nan 8.290 nan 0.000 0.538 372 P HA 0.303 nan 4.420 nan 0.000 0.265 372 P C 0.245 177.640 177.300 0.159 0.000 1.193 372 P CA -0.056 63.078 63.100 0.056 0.000 0.765 372 P CB 0.600 32.340 31.700 0.067 0.000 0.823 373 A N 3.386 126.267 122.820 0.103 0.000 2.475 373 A HA 0.039 4.350 4.320 -0.015 0.000 0.239 373 A C 0.745 178.384 177.584 0.093 0.000 1.087 373 A CA -0.377 51.724 52.037 0.107 0.000 0.779 373 A CB -0.349 18.687 19.000 0.060 0.000 1.036 373 A HN 0.687 nan 8.150 nan 0.000 0.506 374 E N 0.274 120.517 120.200 0.071 0.000 2.502 374 E HA 0.199 4.540 4.350 -0.015 0.000 0.261 374 E C -0.604 176.022 176.600 0.043 0.000 0.974 374 E CA 0.518 56.947 56.400 0.048 0.000 0.936 374 E CB 0.119 29.837 29.700 0.030 0.000 0.926 374 E HN 0.507 nan 8.360 nan 0.000 0.459 375 R N 1.597 122.123 120.500 0.044 0.000 2.651 375 R HA 0.357 4.688 4.340 -0.015 0.000 0.278 375 R C -0.698 175.631 176.300 0.049 0.000 1.010 375 R CA -1.136 54.987 56.100 0.038 0.000 0.896 375 R CB 1.556 31.876 30.300 0.033 0.000 1.211 375 R HN 0.288 nan 8.270 nan 0.000 0.456 376 K N 2.100 122.527 120.400 0.044 0.000 2.249 376 K HA 0.116 4.428 4.320 -0.015 0.000 0.280 376 K C -0.914 175.740 176.600 0.090 0.000 1.033 376 K CA -0.388 55.940 56.287 0.068 0.000 0.946 376 K CB 0.638 33.169 32.500 0.051 0.000 1.005 376 K HN 0.609 nan 8.250 nan 0.000 0.469 377 Y N 2.922 123.224 120.300 0.002 0.000 2.620 377 Y HA 0.065 4.606 4.550 -0.015 0.000 0.330 377 Y C -0.400 175.501 175.900 0.002 0.000 1.186 377 Y CA 0.177 58.278 58.100 0.002 0.000 1.467 377 Y CB 0.591 39.051 38.460 0.000 0.000 1.262 377 Y HN 0.170 nan 8.280 nan 0.000 0.550 378 V N 9.179 128.799 119.914 -0.489 0.000 2.417 378 V HA 0.311 4.422 4.120 -0.015 0.000 0.291 378 V C -2.096 173.718 176.094 -0.467 0.000 1.024 378 V CA -2.208 59.903 62.300 -0.314 0.000 0.861 378 V CB 1.441 33.146 31.823 -0.198 0.000 0.985 378 V HN 0.746 nan 8.190 nan 0.000 0.436 379 P HA 0.112 nan 4.420 nan 0.000 0.265 379 P C 1.124 178.381 177.300 -0.071 0.000 1.187 379 P CA 0.251 63.345 63.100 -0.011 0.000 0.766 379 P CB 0.675 32.410 31.700 0.057 0.000 0.820 380 I N 2.529 123.083 120.570 -0.026 0.000 2.530 380 I HA -0.310 3.851 4.170 -0.015 0.000 0.257 380 I C 1.704 177.806 176.117 -0.025 0.000 1.179 380 I CA 1.488 62.768 61.300 -0.034 0.000 1.440 380 I CB -0.095 37.908 38.000 0.005 0.000 1.087 380 I HN 0.364 nan 8.210 nan 0.000 0.440 381 A N 0.493 123.307 122.820 -0.010 0.000 2.019 381 A HA -0.178 4.134 4.320 -0.015 0.000 0.219 381 A C 1.565 179.139 177.584 -0.017 0.000 1.164 381 A CA 1.607 53.639 52.037 -0.007 0.000 0.644 381 A CB -0.371 18.630 19.000 0.003 0.000 0.805 381 A HN 0.687 nan 8.150 nan 0.000 0.449 382 E N -0.606 119.577 120.200 -0.029 0.000 2.869 382 E HA 0.237 4.578 4.350 -0.015 0.000 0.207 382 E C 0.031 176.605 176.600 -0.044 0.000 0.986 382 E CA -0.376 56.006 56.400 -0.030 0.000 1.131 382 E CB 0.574 30.258 29.700 -0.026 0.000 1.098 382 E HN 0.412 nan 8.360 nan 0.000 0.459 383 R N 0.000 120.471 120.500 -0.049 0.000 2.786 383 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 383 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 383 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535