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 1efu_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEITASLVKE LRERTGAGMM DCKKALTEAN GDIELAIENM RKSGAIKAAK DATA SEQUENCE KAGNVAADGV IKTKIDGNYG IILEVNCQTD FVAKDAGFQA FADKVLDAAV DATA SEQUENCE AGKITDVEVL KAQFEEERVA LVAKIGENIN IRRVAALEGD VLGSYQHGAR DATA SEQUENCE IGVLVAAKGA DEELVKHIAM HVAASKPEFI KPEDVSAEVV EKEYQVQLDI DATA SEQUENCE AMQSGKPKEI AEKMVEGRMK KFTGEVSLTG QPFVMEPSKT VGQLLKEHNA DATA SEQUENCE EVTGFIRFEV GEGIEKVETD FAAEVAAMSK QS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 E N 1.858 122.059 120.200 0.000 0.000 2.384 2 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 2 E C -0.482 176.118 176.600 0.000 0.000 1.012 2 E CA -0.299 56.101 56.400 0.000 0.000 0.901 2 E CB 0.488 30.188 29.700 0.000 0.000 0.967 2 E HN 0.370 nan 8.360 nan 0.000 0.435 3 I N 4.317 124.887 120.570 0.000 0.000 2.291 3 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 3 I C 0.273 176.390 176.117 0.000 0.000 1.064 3 I CA -0.398 60.902 61.300 0.000 0.000 1.269 3 I CB -0.272 37.728 38.000 0.000 0.000 1.418 3 I HN 0.656 nan 8.210 nan 0.000 0.485 4 T N 1.549 116.103 114.554 0.000 0.000 2.940 4 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 4 T C 1.280 175.979 174.700 -0.000 0.000 1.033 4 T CA -0.384 61.716 62.100 0.000 0.000 1.033 4 T CB 2.307 71.175 68.868 0.000 0.000 1.079 4 T HN 0.499 nan 8.240 nan 0.000 0.496 5 A N 1.572 124.392 122.820 -0.000 0.000 1.948 5 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 5 A C 2.421 180.005 177.584 -0.000 0.000 1.177 5 A CA 2.282 54.319 52.037 -0.001 0.000 0.636 5 A CB -1.549 17.450 19.000 -0.001 0.000 0.815 5 A HN 0.876 nan 8.150 nan 0.000 0.449 6 S N -0.579 115.121 115.700 -0.000 0.000 2.382 6 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 6 S C 1.776 176.377 174.600 0.001 0.000 1.027 6 S CA 1.404 59.604 58.200 0.000 0.000 0.991 6 S CB -0.383 62.817 63.200 0.000 0.000 0.823 6 S HN 0.459 nan 8.310 nan 0.000 0.469 7 L N 1.924 123.147 121.223 0.001 0.000 2.131 7 L HA 0.099 4.439 4.340 -0.000 0.000 0.206 7 L C 2.193 179.064 176.870 0.001 0.000 1.087 7 L CA 1.237 56.078 54.840 0.001 0.000 0.767 7 L CB -0.680 41.380 42.059 0.001 0.000 0.917 7 L HN 0.121 nan 8.230 nan 0.000 0.441 8 V N 0.074 119.988 119.914 0.000 0.000 2.343 8 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 8 V C 2.612 178.706 176.094 0.000 0.000 1.051 8 V CA 2.092 64.392 62.300 0.000 0.000 1.036 8 V CB -0.802 31.021 31.823 -0.000 0.000 0.654 8 V HN 0.529 nan 8.190 nan 0.000 0.451 9 K N -0.180 120.221 120.400 0.000 0.000 2.103 9 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 9 K C 2.245 178.846 176.600 0.001 0.000 1.048 9 K CA 1.567 57.854 56.287 0.000 0.000 0.930 9 K CB -0.136 32.364 32.500 0.000 0.000 0.716 9 K HN 0.356 nan 8.250 nan 0.000 0.444 10 E N 0.878 121.079 120.200 0.002 0.000 2.077 10 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 10 E C 1.971 178.573 176.600 0.003 0.000 0.989 10 E CA 0.999 57.401 56.400 0.002 0.000 0.800 10 E CB -0.132 29.569 29.700 0.002 0.000 0.746 10 E HN 0.289 nan 8.360 nan 0.000 0.452 11 L N 1.058 122.283 121.223 0.003 0.000 2.131 11 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 11 L C 2.603 179.475 176.870 0.003 0.000 1.087 11 L CA 1.657 56.499 54.840 0.003 0.000 0.767 11 L CB -0.422 41.639 42.059 0.003 0.000 0.917 11 L HN -0.009 nan 8.230 nan 0.000 0.441 12 R N 0.511 121.013 120.500 0.002 0.000 2.066 12 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 12 R C 1.848 178.150 176.300 0.003 0.000 1.131 12 R CA 1.737 57.838 56.100 0.002 0.000 0.955 12 R CB -0.590 29.710 30.300 0.000 0.000 0.851 12 R HN 0.668 nan 8.270 nan 0.000 0.432 13 E N -0.059 120.143 120.200 0.003 0.000 2.505 13 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 13 E C 1.572 178.176 176.600 0.007 0.000 1.111 13 E CA 0.387 56.790 56.400 0.005 0.000 0.887 13 E CB 0.061 29.764 29.700 0.004 0.000 0.913 13 E HN 0.361 nan 8.360 nan 0.000 0.517 14 R N -0.299 120.205 120.500 0.007 0.000 2.435 14 R HA 0.111 4.451 4.340 -0.000 0.000 0.221 14 R C 0.919 177.225 176.300 0.010 0.000 0.885 14 R CA 0.748 56.853 56.100 0.009 0.000 1.018 14 R CB 0.698 31.002 30.300 0.007 0.000 1.259 14 R HN 0.123 nan 8.270 nan 0.000 0.597 15 T N -1.674 112.885 114.554 0.009 0.000 3.056 15 T HA 0.216 4.566 4.350 -0.000 0.000 0.243 15 T C 1.029 175.734 174.700 0.009 0.000 0.995 15 T CA 0.697 62.802 62.100 0.009 0.000 1.091 15 T CB 0.790 69.662 68.868 0.006 0.000 0.990 15 T HN 0.374 nan 8.240 nan 0.000 0.464 16 G N 1.820 110.624 108.800 0.007 0.000 2.157 16 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.248 16 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.248 16 G C 0.257 175.159 174.900 0.003 0.000 0.979 16 G CA -0.001 45.102 45.100 0.006 0.000 0.650 16 G HN 0.903 nan 8.290 nan 0.000 0.529 17 A N 0.176 122.997 122.820 0.002 0.000 2.313 17 A HA 0.783 5.103 4.320 -0.000 0.000 0.261 17 A C 1.320 178.903 177.584 -0.002 0.000 1.090 17 A CA 0.680 52.717 52.037 -0.000 0.000 0.807 17 A CB 0.211 19.212 19.000 0.000 0.000 1.055 17 A HN 1.829 nan 8.150 nan 0.000 0.492 18 G N -0.480 108.318 108.800 -0.003 0.000 2.484 18 G HA2 0.283 4.243 3.960 -0.000 0.000 0.235 18 G HA3 0.283 4.243 3.960 -0.000 0.000 0.235 18 G C 0.707 175.605 174.900 -0.003 0.000 1.282 18 G CA 0.332 45.429 45.100 -0.004 0.000 0.857 18 G HN 0.762 nan 8.290 nan 0.000 0.571 19 M N 2.239 121.836 119.600 -0.004 0.000 2.073 19 M HA -0.136 4.344 4.480 -0.000 0.000 0.258 19 M C 2.403 178.702 176.300 -0.002 0.000 1.070 19 M CA 1.757 57.055 55.300 -0.003 0.000 1.103 19 M CB -0.295 32.302 32.600 -0.004 0.000 1.321 19 M HN 0.488 nan 8.290 nan 0.000 0.405 20 M N -0.342 119.256 119.600 -0.003 0.000 2.229 20 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 20 M C 1.605 177.904 176.300 -0.001 0.000 1.063 20 M CA 1.393 56.691 55.300 -0.002 0.000 1.114 20 M CB -1.602 30.997 32.600 -0.002 0.000 1.387 20 M HN 0.232 nan 8.290 nan 0.000 0.420 21 D N -0.198 120.201 120.400 -0.002 0.000 2.178 21 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 21 D C 2.166 178.465 176.300 -0.000 0.000 0.980 21 D CA 0.994 54.993 54.000 -0.001 0.000 0.842 21 D CB -0.214 40.585 40.800 -0.001 0.000 0.948 21 D HN 0.337 nan 8.370 nan 0.000 0.472 22 C N 0.546 119.845 119.300 -0.000 0.000 2.489 22 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 22 C C 2.595 177.586 174.990 0.000 0.000 1.266 22 C CA 0.363 59.382 59.018 0.000 0.000 1.707 22 C CB -0.541 27.199 27.740 0.000 0.000 2.059 22 C HN 0.248 nan 8.230 nan 0.000 0.481 23 K N 2.029 122.429 120.400 -0.000 0.000 2.020 23 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 23 K C 1.999 178.599 176.600 0.000 0.000 1.050 23 K CA 2.169 58.456 56.287 -0.000 0.000 0.929 23 K CB -0.415 32.084 32.500 -0.001 0.000 0.714 23 K HN 0.525 nan 8.250 nan 0.000 0.443 24 K N -0.467 119.933 120.400 0.000 0.000 2.057 24 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 24 K C 1.912 178.512 176.600 0.001 0.000 1.049 24 K CA 1.526 57.813 56.287 0.000 0.000 0.931 24 K CB -0.417 32.084 32.500 0.000 0.000 0.714 24 K HN 0.185 nan 8.250 nan 0.000 0.440 25 A N 1.087 123.908 122.820 0.001 0.000 1.930 25 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 25 A C 2.168 179.752 177.584 0.001 0.000 1.175 25 A CA 1.219 53.257 52.037 0.001 0.000 0.627 25 A CB -0.569 18.432 19.000 0.001 0.000 0.815 25 A HN 0.357 nan 8.150 nan 0.000 0.443 26 L N -0.815 120.408 121.223 0.001 0.000 2.027 26 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 26 L C 2.821 179.692 176.870 0.001 0.000 1.074 26 L CA 1.772 56.613 54.840 0.001 0.000 0.745 26 L CB -0.716 41.344 42.059 0.001 0.000 0.898 26 L HN 0.360 nan 8.230 nan 0.000 0.433 27 T N -0.646 113.908 114.554 0.001 0.000 2.720 27 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 27 T C 1.643 176.343 174.700 0.001 0.000 1.037 27 T CA 1.588 63.689 62.100 0.001 0.000 1.144 27 T CB -0.197 68.671 68.868 0.000 0.000 0.864 27 T HN 0.413 nan 8.240 nan 0.000 0.444 28 E N 0.780 120.980 120.200 0.001 0.000 2.216 28 E HA 0.123 4.473 4.350 -0.000 0.000 0.192 28 E C 2.174 178.775 176.600 0.001 0.000 0.988 28 E CA 0.626 57.027 56.400 0.001 0.000 0.834 28 E CB -0.052 29.649 29.700 0.001 0.000 0.772 28 E HN 0.450 nan 8.360 nan 0.000 0.479 29 A N 1.242 124.063 122.820 0.001 0.000 2.251 29 A HA -0.039 4.281 4.320 -0.000 0.000 0.209 29 A C 0.821 178.405 177.584 0.001 0.000 1.187 29 A CA -0.094 51.944 52.037 0.001 0.000 0.823 29 A CB -0.103 18.898 19.000 0.001 0.000 0.846 29 A HN 0.244 nan 8.150 nan 0.000 0.486 30 N N -1.454 117.246 118.700 0.001 0.000 2.740 30 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 30 N C 0.916 176.426 175.510 0.001 0.000 1.062 30 N CA 1.433 54.483 53.050 0.001 0.000 0.704 30 N CB -1.356 37.132 38.487 0.001 0.000 0.968 30 N HN 1.387 nan 8.380 nan 0.000 0.547 31 G N -0.416 108.385 108.800 0.001 0.000 2.213 31 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 31 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 31 G C -0.236 174.664 174.900 0.001 0.000 0.991 31 G CA 0.363 45.464 45.100 0.001 0.000 0.629 31 G HN 0.602 nan 8.290 nan 0.000 0.517 32 D N 1.121 121.522 120.400 0.001 0.000 2.348 32 D HA 0.371 5.011 4.640 -0.000 0.000 0.259 32 D C 1.880 178.181 176.300 0.002 0.000 1.296 32 D CA -0.313 53.688 54.000 0.002 0.000 0.931 32 D CB -0.199 40.602 40.800 0.001 0.000 1.067 32 D HN 0.326 nan 8.370 nan 0.000 0.503 33 I N 2.613 123.184 120.570 0.002 0.000 2.163 33 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 33 I C 1.828 177.947 176.117 0.003 0.000 1.085 33 I CA 0.991 62.293 61.300 0.003 0.000 1.347 33 I CB 0.071 38.072 38.000 0.003 0.000 1.044 33 I HN 0.332 nan 8.210 nan 0.000 0.408 34 E N 0.502 120.703 120.200 0.003 0.000 2.110 34 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 34 E C 1.856 178.458 176.600 0.003 0.000 0.988 34 E CA 0.927 57.329 56.400 0.003 0.000 0.804 34 E CB -0.294 29.408 29.700 0.003 0.000 0.745 34 E HN 0.291 nan 8.360 nan 0.000 0.458 35 L N 0.122 121.347 121.223 0.002 0.000 2.072 35 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 35 L C 2.000 178.871 176.870 0.002 0.000 1.079 35 L CA 1.944 56.785 54.840 0.002 0.000 0.752 35 L CB -0.892 41.168 42.059 0.002 0.000 0.906 35 L HN 0.088 nan 8.230 nan 0.000 0.436 36 A N -0.162 122.660 122.820 0.002 0.000 1.940 36 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 36 A C 2.283 179.869 177.584 0.003 0.000 1.176 36 A CA 2.121 54.160 52.037 0.002 0.000 0.631 36 A CB -0.922 18.079 19.000 0.002 0.000 0.814 36 A HN 0.531 nan 8.150 nan 0.000 0.446 37 I N -0.723 119.849 120.570 0.004 0.000 2.286 37 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 37 I C 2.533 178.653 176.117 0.005 0.000 1.115 37 I CA 1.770 63.073 61.300 0.005 0.000 1.392 37 I CB -0.229 37.775 38.000 0.006 0.000 1.065 37 I HN 0.429 nan 8.210 nan 0.000 0.418 38 E N 1.474 121.676 120.200 0.004 0.000 2.107 38 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 38 E C 1.829 178.431 176.600 0.003 0.000 0.982 38 E CA 1.332 57.734 56.400 0.004 0.000 0.809 38 E CB -0.106 29.596 29.700 0.003 0.000 0.756 38 E HN 0.320 nan 8.360 nan 0.000 0.459 39 N N 0.274 118.976 118.700 0.003 0.000 2.058 39 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 39 N C 1.782 177.294 175.510 0.003 0.000 1.037 39 N CA 1.763 54.814 53.050 0.003 0.000 0.848 39 N CB -0.368 38.120 38.487 0.002 0.000 1.021 39 N HN 0.319 nan 8.380 nan 0.000 0.422 40 M N 0.394 119.996 119.600 0.003 0.000 2.267 40 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 40 M C 2.069 178.371 176.300 0.003 0.000 1.063 40 M CA 1.116 56.418 55.300 0.003 0.000 1.090 40 M CB -0.257 32.345 32.600 0.003 0.000 1.392 40 M HN 0.134 nan 8.290 nan 0.000 0.422 41 R N 0.388 120.891 120.500 0.004 0.000 2.073 41 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 41 R C 2.364 178.667 176.300 0.005 0.000 1.134 41 R CA 1.138 57.242 56.100 0.005 0.000 0.952 41 R CB -0.049 30.255 30.300 0.006 0.000 0.850 41 R HN 0.237 nan 8.270 nan 0.000 0.433 42 K N 0.341 120.744 120.400 0.004 0.000 2.009 42 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 42 K C 2.091 178.693 176.600 0.004 0.000 1.049 42 K CA 2.011 58.300 56.287 0.004 0.000 0.929 42 K CB -0.480 32.022 32.500 0.004 0.000 0.714 42 K HN 0.233 nan 8.250 nan 0.000 0.440 43 S N 0.027 115.729 115.700 0.003 0.000 2.447 43 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 43 S C 2.195 176.796 174.600 0.002 0.000 1.006 43 S CA 0.968 59.170 58.200 0.003 0.000 0.957 43 S CB -0.567 62.634 63.200 0.002 0.000 0.773 43 S HN 0.372 nan 8.310 nan 0.000 0.507 44 G N 1.751 110.552 108.800 0.002 0.000 2.402 44 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 44 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 44 G C 1.632 176.533 174.900 0.002 0.000 1.162 44 G CA 0.614 45.714 45.100 0.001 0.000 0.777 44 G HN 0.719 nan 8.290 nan 0.000 0.539 45 A N 0.812 123.635 122.820 0.005 0.000 1.978 45 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 45 A C 2.263 179.851 177.584 0.007 0.000 1.170 45 A CA 1.322 53.363 52.037 0.007 0.000 0.636 45 A CB -0.227 18.778 19.000 0.009 0.000 0.810 45 A HN 0.301 nan 8.150 nan 0.000 0.448 46 I N -0.345 120.228 120.570 0.005 0.000 2.406 46 I HA -0.130 4.040 4.170 -0.000 0.000 0.249 46 I C 2.116 178.236 176.117 0.004 0.000 1.122 46 I CA 1.349 62.652 61.300 0.005 0.000 1.431 46 I CB -1.201 36.801 38.000 0.004 0.000 1.087 46 I HN 0.338 nan 8.210 nan 0.000 0.424 47 K N 1.083 121.484 120.400 0.002 0.000 2.057 47 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 47 K C 2.231 178.832 176.600 0.000 0.000 1.050 47 K CA 1.398 57.685 56.287 0.001 0.000 0.935 47 K CB -0.193 32.306 32.500 -0.002 0.000 0.715 47 K HN 0.239 nan 8.250 nan 0.000 0.439 48 A N 1.472 124.292 122.820 -0.000 0.000 1.933 48 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 48 A C 2.348 179.936 177.584 0.006 0.000 1.175 48 A CA 1.732 53.770 52.037 0.000 0.000 0.628 48 A CB -0.650 18.349 19.000 -0.001 0.000 0.814 48 A HN 0.319 nan 8.150 nan 0.000 0.444 49 A N -0.324 122.501 122.820 0.008 0.000 1.930 49 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 49 A C 2.113 179.702 177.584 0.009 0.000 1.175 49 A CA 1.903 53.946 52.037 0.010 0.000 0.627 49 A CB -0.398 18.608 19.000 0.010 0.000 0.815 49 A HN 0.536 nan 8.150 nan 0.000 0.443 50 K N -0.390 120.014 120.400 0.007 0.000 2.026 50 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 50 K C 1.689 178.293 176.600 0.006 0.000 1.048 50 K CA 1.369 57.660 56.287 0.006 0.000 0.929 50 K CB -0.045 32.458 32.500 0.004 0.000 0.713 50 K HN 0.176 nan 8.250 nan 0.000 0.439 51 K N 0.123 120.526 120.400 0.005 0.000 2.288 51 K HA -0.000 4.320 4.320 -0.000 0.000 0.201 51 K C 1.877 178.482 176.600 0.009 0.000 1.048 51 K CA 0.834 57.125 56.287 0.006 0.000 0.956 51 K CB -0.076 32.425 32.500 0.003 0.000 0.746 51 K HN 0.203 nan 8.250 nan 0.000 0.461 52 A N 1.101 123.928 122.820 0.011 0.000 2.084 52 A HA -0.125 4.195 4.320 -0.000 0.000 0.221 52 A C 2.198 179.791 177.584 0.015 0.000 1.161 52 A CA 1.983 54.029 52.037 0.016 0.000 0.653 52 A CB -0.751 18.259 19.000 0.017 0.000 0.802 52 A HN 0.375 nan 8.150 nan 0.000 0.457 53 G N -0.999 107.808 108.800 0.012 0.000 2.939 53 G HA2 0.101 4.061 3.960 -0.000 0.000 0.210 53 G HA3 0.101 4.061 3.960 -0.000 0.000 0.210 53 G C 0.407 175.313 174.900 0.011 0.000 1.160 53 G CA -0.174 44.933 45.100 0.011 0.000 0.770 53 G HN 0.615 nan 8.290 nan 0.000 0.543 54 N N -0.103 118.603 118.700 0.010 0.000 2.530 54 N HA 0.366 5.106 4.740 -0.000 0.000 0.273 54 N C -0.369 175.146 175.510 0.009 0.000 1.173 54 N CA -0.508 52.547 53.050 0.009 0.000 0.967 54 N CB 2.175 40.666 38.487 0.007 0.000 1.109 54 N HN -0.154 nan 8.380 nan 0.000 0.453 55 V N 1.592 121.510 119.914 0.007 0.000 2.508 55 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 55 V C 0.301 176.397 176.094 0.003 0.000 1.041 55 V CA -0.276 62.027 62.300 0.006 0.000 1.016 55 V CB 0.508 32.334 31.823 0.004 0.000 0.984 55 V HN 0.775 nan 8.190 nan 0.000 0.478 56 A N 4.400 127.225 122.820 0.008 0.000 2.654 56 A HA 0.714 5.033 4.320 -0.000 0.000 0.345 56 A C 0.902 178.489 177.584 0.006 0.000 1.368 56 A CA 0.174 52.215 52.037 0.007 0.000 0.895 56 A CB 0.688 19.703 19.000 0.025 0.000 1.143 56 A HN 1.092 nan 8.150 nan 0.000 0.490 57 A N 1.180 123.996 122.820 -0.006 0.000 2.252 57 A HA 0.210 4.530 4.320 -0.000 0.000 0.213 57 A C 0.831 178.407 177.584 -0.014 0.000 1.188 57 A CA 0.312 52.345 52.037 -0.008 0.000 0.863 57 A CB 0.082 19.075 19.000 -0.011 0.000 0.893 57 A HN 0.656 nan 8.150 nan 0.000 0.495 58 D N -1.487 118.895 120.400 -0.030 0.000 2.506 58 D HA 0.538 5.178 4.640 -0.000 0.000 0.272 58 D C 0.575 176.852 176.300 -0.038 0.000 1.214 58 D CA 1.106 55.076 54.000 -0.051 0.000 1.067 58 D CB 1.800 42.544 40.800 -0.093 0.000 1.117 58 D HN 0.370 nan 8.370 nan 0.000 0.578 59 G N -1.332 107.435 108.800 -0.055 0.000 2.291 59 G HA2 0.261 4.221 3.960 -0.000 0.000 0.249 59 G HA3 0.261 4.221 3.960 -0.000 0.000 0.249 59 G C -1.096 173.874 174.900 0.115 0.000 1.340 59 G CA -0.061 45.053 45.100 0.024 0.000 1.017 59 G HN 0.920 nan 8.290 nan 0.000 0.470 60 V N -2.484 117.572 119.914 0.237 0.000 3.159 60 V HA 0.890 5.010 4.120 -0.000 0.000 0.308 60 V C -0.785 175.394 176.094 0.142 0.000 1.190 60 V CA -1.291 61.116 62.300 0.179 0.000 1.037 60 V CB 2.045 34.005 31.823 0.228 0.000 1.060 60 V HN 1.086 nan 8.190 nan 0.000 0.437 61 I N 2.348 122.979 120.570 0.101 0.000 2.433 61 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 61 I C -0.248 175.889 176.117 0.032 0.000 1.001 61 I CA -0.514 60.847 61.300 0.102 0.000 1.119 61 I CB 1.883 39.960 38.000 0.127 0.000 1.289 61 I HN 0.745 nan 8.210 nan 0.000 0.438 62 K N 4.055 124.454 120.400 -0.003 0.000 2.318 62 K HA 0.731 5.051 4.320 -0.000 0.000 0.249 62 K C -0.430 176.118 176.600 -0.087 0.000 0.942 62 K CA -0.543 55.714 56.287 -0.051 0.000 0.808 62 K CB 2.759 35.215 32.500 -0.074 0.000 1.189 62 K HN 0.758 nan 8.250 nan 0.000 0.428 63 T N -1.229 113.272 114.554 -0.088 0.000 2.952 63 T HA 0.574 4.924 4.350 -0.000 0.000 0.305 63 T C -0.805 173.850 174.700 -0.075 0.000 1.064 63 T CA -0.953 61.085 62.100 -0.103 0.000 1.008 63 T CB 2.316 71.124 68.868 -0.101 0.000 1.078 63 T HN 0.462 nan 8.240 nan 0.000 0.459 64 K N 2.532 122.889 120.400 -0.071 0.000 2.525 64 K HA 0.674 4.994 4.320 -0.000 0.000 0.254 64 K C -1.631 174.951 176.600 -0.030 0.000 0.934 64 K CA -0.872 55.390 56.287 -0.041 0.000 0.802 64 K CB 2.073 34.554 32.500 -0.032 0.000 1.295 64 K HN 0.724 nan 8.250 nan 0.000 0.433 65 I N 1.933 122.495 120.570 -0.013 0.000 2.562 65 I HA 0.274 4.444 4.170 -0.000 0.000 0.301 65 I C -0.980 175.154 176.117 0.028 0.000 1.003 65 I CA -0.550 60.750 61.300 0.001 0.000 1.127 65 I CB 1.964 39.959 38.000 -0.008 0.000 1.304 65 I HN 0.610 nan 8.210 nan 0.000 0.446 66 D N 4.436 124.873 120.400 0.061 0.000 2.364 66 D HA 0.454 5.094 4.640 -0.000 0.000 0.251 66 D C 0.333 176.677 176.300 0.073 0.000 1.282 66 D CA 0.514 54.554 54.000 0.066 0.000 0.927 66 D CB 0.692 41.543 40.800 0.084 0.000 1.267 66 D HN 0.787 nan 8.370 nan 0.000 0.531 67 G N 4.341 113.167 108.800 0.044 0.000 2.601 67 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.306 67 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.306 67 G C 0.697 175.626 174.900 0.047 0.000 1.172 67 G CA 0.441 45.564 45.100 0.039 0.000 0.966 67 G HN 0.545 nan 8.290 nan 0.000 0.542 68 N N 0.051 118.792 118.700 0.068 0.000 2.251 68 N HA 0.444 5.184 4.740 -0.000 0.000 0.217 68 N C -0.503 175.081 175.510 0.124 0.000 1.124 68 N CA 0.159 53.251 53.050 0.070 0.000 0.843 68 N CB 0.498 39.021 38.487 0.060 0.000 1.024 68 N HN 0.483 nan 8.380 nan 0.000 0.501 69 Y N 0.060 120.349 120.300 -0.017 0.000 2.386 69 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 69 Y C -0.349 175.535 175.900 -0.027 0.000 1.002 69 Y CA -1.038 57.049 58.100 -0.021 0.000 1.068 69 Y CB 1.419 39.868 38.460 -0.019 0.000 1.203 69 Y HN -0.069 nan 8.280 nan 0.000 0.443 70 G N 5.811 114.372 108.800 -0.397 0.000 2.524 70 G HA2 0.668 4.628 3.960 -0.000 0.000 0.310 70 G HA3 0.668 4.628 3.960 -0.000 0.000 0.310 70 G C -1.915 172.756 174.900 -0.382 0.000 1.279 70 G CA -0.672 44.270 45.100 -0.264 0.000 0.974 70 G HN 0.471 nan 8.290 nan 0.000 0.484 71 I N 1.656 122.100 120.570 -0.209 0.000 2.545 71 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 71 I C -0.699 175.294 176.117 -0.207 0.000 1.040 71 I CA -0.763 60.423 61.300 -0.189 0.000 1.068 71 I CB 1.855 39.821 38.000 -0.057 0.000 1.251 71 I HN 0.423 nan 8.210 nan 0.000 0.424 72 I N 6.854 127.246 120.570 -0.298 0.000 2.509 72 I HA 0.592 4.762 4.170 -0.000 0.000 0.293 72 I C -1.768 174.147 176.117 -0.337 0.000 1.020 72 I CA -0.687 60.354 61.300 -0.431 0.000 1.088 72 I CB 2.437 39.968 38.000 -0.781 0.000 1.267 72 I HN 0.493 nan 8.210 nan 0.000 0.430 73 L N 6.761 127.897 121.223 -0.144 0.000 2.424 73 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 73 L C -1.505 175.483 176.870 0.198 0.000 0.995 73 L CA -0.128 54.756 54.840 0.074 0.000 0.821 73 L CB 2.095 44.137 42.059 -0.028 0.000 1.383 73 L HN 0.672 nan 8.230 nan 0.000 0.410 74 E N 2.554 122.896 120.200 0.237 0.000 2.218 74 E HA 0.647 4.997 4.350 -0.000 0.000 0.263 74 E C -1.972 174.698 176.600 0.117 0.000 0.879 74 E CA -0.694 55.816 56.400 0.183 0.000 0.762 74 E CB 1.928 31.720 29.700 0.153 0.000 1.166 74 E HN 0.520 nan 8.360 nan 0.000 0.415 75 V N 4.480 124.476 119.914 0.136 0.000 2.444 75 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 75 V C -0.537 175.761 176.094 0.340 0.000 1.022 75 V CA -0.906 61.505 62.300 0.186 0.000 0.850 75 V CB 1.542 33.410 31.823 0.074 0.000 0.992 75 V HN 0.688 nan 8.190 nan 0.000 0.426 76 N N 2.880 121.746 118.700 0.277 0.000 2.466 76 N HA 0.823 5.563 4.740 -0.000 0.000 0.294 76 N C -0.469 175.160 175.510 0.199 0.000 1.129 76 N CA -0.484 52.691 53.050 0.208 0.000 0.931 76 N CB 1.874 40.425 38.487 0.106 0.000 1.193 76 N HN 0.913 nan 8.380 nan 0.000 0.500 77 C N -1.317 117.994 119.300 0.019 0.000 3.340 77 C HA 0.416 4.876 4.460 -0.000 0.000 0.333 77 C C 1.006 175.948 174.990 -0.081 0.000 1.464 77 C CA -0.540 58.429 59.018 -0.082 0.000 1.337 77 C CB 1.021 28.526 27.740 -0.393 0.000 1.740 77 C HN 0.741 nan 8.230 nan 0.000 0.450 78 Q N 0.653 120.407 119.800 -0.076 0.000 2.123 78 Q HA 0.150 4.490 4.340 -0.000 0.000 0.196 78 Q C 0.897 176.860 176.000 -0.061 0.000 0.958 78 Q CA 1.753 57.527 55.803 -0.049 0.000 0.841 78 Q CB 0.112 28.835 28.738 -0.024 0.000 0.915 78 Q HN 0.954 nan 8.270 nan 0.000 0.455 79 T N -1.694 112.814 114.554 -0.076 0.000 2.924 79 T HA 0.151 4.501 4.350 -0.000 0.000 0.291 79 T C 0.296 174.915 174.700 -0.134 0.000 1.045 79 T CA -0.528 61.532 62.100 -0.067 0.000 1.015 79 T CB 1.608 70.506 68.868 0.049 0.000 1.103 79 T HN 0.070 nan 8.240 nan 0.000 0.496 80 D N 0.745 121.030 120.400 -0.191 0.000 2.224 80 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 80 D C 1.424 177.618 176.300 -0.176 0.000 0.965 80 D CA 0.804 54.667 54.000 -0.227 0.000 0.852 80 D CB -0.605 40.030 40.800 -0.275 0.000 0.947 80 D HN 0.473 nan 8.370 nan 0.000 0.494 81 F N 0.945 120.835 119.950 -0.099 0.000 2.161 81 F HA -0.126 4.401 4.527 0.000 0.000 0.300 81 F C 2.593 178.334 175.800 -0.099 0.000 1.089 81 F CA 0.784 58.736 58.000 -0.080 0.000 1.282 81 F CB -0.581 38.379 39.000 -0.067 0.000 1.010 81 F HN -0.086 nan 8.300 nan 0.000 0.485 82 V N -0.655 119.275 119.914 0.027 0.000 2.591 82 V HA -0.142 3.977 4.120 -0.000 0.000 0.249 82 V C 2.458 178.359 176.094 -0.322 0.000 1.053 82 V CA 1.320 63.550 62.300 -0.117 0.000 1.068 82 V CB -1.062 30.652 31.823 -0.181 0.000 0.689 82 V HN 0.329 nan 8.190 nan 0.000 0.462 83 A N 0.006 122.579 122.820 -0.411 0.000 1.972 83 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 83 A C 2.124 179.703 177.584 -0.007 0.000 1.169 83 A CA 1.487 53.265 52.037 -0.431 0.000 0.635 83 A CB -0.310 18.533 19.000 -0.262 0.000 0.810 83 A HN 0.552 nan 8.150 nan 0.000 0.446 84 K N -0.103 120.296 120.400 -0.003 0.000 2.444 84 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 84 K C -0.321 176.339 176.600 0.100 0.000 1.024 84 K CA 0.133 56.455 56.287 0.059 0.000 1.077 84 K CB -0.030 32.492 32.500 0.037 0.000 0.833 84 K HN 0.500 nan 8.250 nan 0.000 0.517 85 D N 0.164 120.637 120.400 0.123 0.000 2.350 85 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 85 D C 0.966 177.371 176.300 0.175 0.000 1.119 85 D CA -0.083 54.000 54.000 0.138 0.000 0.886 85 D CB 1.263 42.143 40.800 0.133 0.000 1.195 85 D HN 0.093 nan 8.370 nan 0.000 0.437 86 A N 3.291 126.181 122.820 0.118 0.000 1.908 86 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 86 A C 2.074 179.724 177.584 0.111 0.000 1.181 86 A CA 1.846 53.943 52.037 0.099 0.000 0.627 86 A CB -1.136 17.904 19.000 0.067 0.000 0.818 86 A HN 0.695 nan 8.150 nan 0.000 0.445 87 G N -1.434 107.438 108.800 0.121 0.000 2.418 87 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 87 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 87 G C 1.465 176.463 174.900 0.163 0.000 1.158 87 G CA 1.138 46.310 45.100 0.120 0.000 0.771 87 G HN 0.502 nan 8.290 nan 0.000 0.545 88 F N 1.129 121.125 119.950 0.077 0.000 2.146 88 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 88 F C 2.901 178.786 175.800 0.141 0.000 1.096 88 F CA 1.662 59.730 58.000 0.113 0.000 1.275 88 F CB -0.037 39.007 39.000 0.073 0.000 1.008 88 F HN 0.056 nan 8.300 nan 0.000 0.480 89 Q N 0.611 120.496 119.800 0.141 0.000 2.061 89 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 89 Q C 2.552 178.525 176.000 -0.045 0.000 0.984 89 Q CA 1.652 57.476 55.803 0.035 0.000 0.846 89 Q CB -1.168 27.621 28.738 0.085 0.000 0.902 89 Q HN 0.540 nan 8.270 nan 0.000 0.421 90 A N 0.448 123.275 122.820 0.012 0.000 1.908 90 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 90 A C 1.958 179.533 177.584 -0.015 0.000 1.181 90 A CA 1.498 53.541 52.037 0.010 0.000 0.627 90 A CB -0.852 18.180 19.000 0.053 0.000 0.818 90 A HN 0.374 nan 8.150 nan 0.000 0.445 91 F N 0.902 120.750 119.950 -0.170 0.000 2.084 91 F HA -0.015 4.512 4.527 -0.000 0.000 0.296 91 F C 2.549 178.144 175.800 -0.343 0.000 1.111 91 F CA 1.306 59.171 58.000 -0.225 0.000 1.224 91 F CB -0.675 38.176 39.000 -0.248 0.000 0.991 91 F HN 0.236 nan 8.300 nan 0.000 0.471 92 A N -0.049 122.455 122.820 -0.526 0.000 1.940 92 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 92 A C 2.014 179.339 177.584 -0.431 0.000 1.176 92 A CA 2.024 53.714 52.037 -0.578 0.000 0.631 92 A CB -1.070 17.655 19.000 -0.459 0.000 0.814 92 A HN 0.484 nan 8.150 nan 0.000 0.446 93 D N -0.658 119.570 120.400 -0.286 0.000 2.144 93 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 93 D C 1.903 178.074 176.300 -0.214 0.000 0.978 93 D CA 1.345 55.228 54.000 -0.195 0.000 0.833 93 D CB -0.172 40.562 40.800 -0.110 0.000 0.961 93 D HN 0.570 nan 8.370 nan 0.000 0.470 94 K N 0.661 120.906 120.400 -0.257 0.000 2.097 94 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 94 K C 1.972 178.354 176.600 -0.363 0.000 1.050 94 K CA 0.573 56.743 56.287 -0.194 0.000 0.938 94 K CB 0.181 32.627 32.500 -0.089 0.000 0.718 94 K HN -0.076 nan 8.250 nan 0.000 0.442 95 V N 1.951 121.376 119.914 -0.816 0.000 2.358 95 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 95 V C 2.312 178.118 176.094 -0.479 0.000 1.047 95 V CA 1.363 62.983 62.300 -1.133 0.000 1.035 95 V CB -0.372 30.691 31.823 -1.266 0.000 0.658 95 V HN 0.399 nan 8.190 nan 0.000 0.452 96 L N -0.017 121.001 121.223 -0.343 0.000 1.994 96 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 96 L C 2.487 179.299 176.870 -0.097 0.000 1.071 96 L CA 2.207 56.938 54.840 -0.182 0.000 0.745 96 L CB -0.608 41.356 42.059 -0.157 0.000 0.892 96 L HN 0.381 nan 8.230 nan 0.000 0.431 97 D N 0.210 120.559 120.400 -0.086 0.000 2.104 97 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 97 D C 2.130 178.439 176.300 0.014 0.000 0.994 97 D CA 1.587 55.571 54.000 -0.026 0.000 0.830 97 D CB -0.132 40.657 40.800 -0.018 0.000 0.959 97 D HN 0.450 nan 8.370 nan 0.000 0.452 98 A N 1.052 123.902 122.820 0.051 0.000 1.940 98 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 98 A C 2.320 179.959 177.584 0.092 0.000 1.176 98 A CA 2.321 54.433 52.037 0.125 0.000 0.631 98 A CB -0.652 18.563 19.000 0.358 0.000 0.814 98 A HN 0.256 nan 8.150 nan 0.000 0.446 99 A N -0.765 122.091 122.820 0.061 0.000 1.930 99 A HA 0.074 4.393 4.320 -0.000 0.000 0.217 99 A C 2.206 179.849 177.584 0.099 0.000 1.175 99 A CA 1.677 53.756 52.037 0.070 0.000 0.627 99 A CB -0.680 18.339 19.000 0.031 0.000 0.815 99 A HN 0.356 nan 8.150 nan 0.000 0.443 100 V N -0.310 119.653 119.914 0.083 0.000 2.323 100 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 100 V C 3.052 179.162 176.094 0.026 0.000 1.041 100 V CA 1.679 64.051 62.300 0.121 0.000 1.025 100 V CB -1.203 30.672 31.823 0.087 0.000 0.656 100 V HN 0.586 nan 8.190 nan 0.000 0.451 101 A N 0.608 123.434 122.820 0.010 0.000 1.883 101 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 101 A C 2.200 179.753 177.584 -0.052 0.000 1.186 101 A CA 2.165 54.191 52.037 -0.019 0.000 0.624 101 A CB -1.069 17.931 19.000 0.000 0.000 0.822 101 A HN 0.579 nan 8.150 nan 0.000 0.444 102 G N -1.993 106.788 108.800 -0.031 0.000 3.189 102 G HA2 0.301 4.261 3.960 -0.000 0.000 0.225 102 G HA3 0.301 4.261 3.960 -0.000 0.000 0.225 102 G C 0.427 175.278 174.900 -0.082 0.000 1.159 102 G CA 0.272 45.343 45.100 -0.048 0.000 0.763 102 G HN 0.479 nan 8.290 nan 0.000 0.549 103 K N -0.050 120.272 120.400 -0.130 0.000 3.257 103 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 103 K C -0.390 176.233 176.600 0.038 0.000 0.984 103 K CA 0.299 56.470 56.287 -0.193 0.000 0.739 103 K CB -1.419 30.788 32.500 -0.489 0.000 1.351 103 K HN 0.391 nan 8.250 nan 0.000 0.463 104 I N 1.413 122.038 120.570 0.092 0.000 2.291 104 I HA 0.020 4.190 4.170 -0.000 0.000 0.292 104 I C 1.645 177.831 176.117 0.114 0.000 1.064 104 I CA -0.132 61.223 61.300 0.091 0.000 1.269 104 I CB 0.949 39.000 38.000 0.084 0.000 1.418 104 I HN 0.261 nan 8.210 nan 0.000 0.485 105 T N -0.675 113.944 114.554 0.108 0.000 3.023 105 T HA 0.055 4.405 4.350 -0.000 0.000 0.253 105 T C 0.479 175.223 174.700 0.074 0.000 1.038 105 T CA -0.240 61.916 62.100 0.094 0.000 0.962 105 T CB 0.002 68.926 68.868 0.094 0.000 1.018 105 T HN 0.398 nan 8.240 nan 0.000 0.521 106 D N 1.781 122.222 120.400 0.068 0.000 2.380 106 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 106 D C 1.223 177.562 176.300 0.064 0.000 1.154 106 D CA -0.460 53.575 54.000 0.058 0.000 0.859 106 D CB 1.418 42.247 40.800 0.048 0.000 1.045 106 D HN -0.048 nan 8.370 nan 0.000 0.495 107 V N 4.808 124.760 119.914 0.064 0.000 2.688 107 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 107 V C 1.744 177.881 176.094 0.071 0.000 1.084 107 V CA 1.683 64.024 62.300 0.068 0.000 1.103 107 V CB -0.149 31.712 31.823 0.064 0.000 0.688 107 V HN 0.509 nan 8.190 nan 0.000 0.480 108 E N -0.107 120.129 120.200 0.060 0.000 2.072 108 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 108 E C 2.266 178.904 176.600 0.064 0.000 0.985 108 E CA 1.565 57.999 56.400 0.057 0.000 0.801 108 E CB -0.582 29.144 29.700 0.043 0.000 0.750 108 E HN 0.566 nan 8.360 nan 0.000 0.452 109 V N 1.550 121.500 119.914 0.061 0.000 2.358 109 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 109 V C 2.468 178.616 176.094 0.089 0.000 1.047 109 V CA 1.230 63.566 62.300 0.059 0.000 1.035 109 V CB -0.510 31.343 31.823 0.049 0.000 0.658 109 V HN 0.120 nan 8.190 nan 0.000 0.452 110 L N -0.024 121.271 121.223 0.121 0.000 2.017 110 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 110 L C 2.422 179.453 176.870 0.268 0.000 1.073 110 L CA 1.951 56.915 54.840 0.207 0.000 0.745 110 L CB -0.688 41.456 42.059 0.142 0.000 0.894 110 L HN 0.222 nan 8.230 nan 0.000 0.432 111 K N -0.946 119.559 120.400 0.175 0.000 2.032 111 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 111 K C 2.087 178.787 176.600 0.166 0.000 1.048 111 K CA 1.505 57.898 56.287 0.177 0.000 0.927 111 K CB -0.468 32.104 32.500 0.119 0.000 0.712 111 K HN 0.429 nan 8.250 nan 0.000 0.441 112 A N 1.248 124.132 122.820 0.106 0.000 1.908 112 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 112 A C 2.124 179.726 177.584 0.029 0.000 1.181 112 A CA 1.684 53.758 52.037 0.062 0.000 0.627 112 A CB -0.564 18.458 19.000 0.037 0.000 0.818 112 A HN 0.396 nan 8.150 nan 0.000 0.445 113 Q N -1.980 117.825 119.800 0.008 0.000 2.167 113 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 113 Q C 0.723 176.517 176.000 -0.344 0.000 0.970 113 Q CA 1.313 57.007 55.803 -0.182 0.000 0.855 113 Q CB -0.046 28.542 28.738 -0.250 0.000 0.911 113 Q HN 0.686 nan 8.270 nan 0.000 0.438 114 F N -0.351 119.633 119.950 0.057 0.000 2.653 114 F HA 0.148 4.675 4.527 0.000 0.000 0.304 114 F C 1.620 177.516 175.800 0.161 0.000 1.092 114 F CA -0.104 57.965 58.000 0.114 0.000 1.279 114 F CB 0.422 39.484 39.000 0.102 0.000 1.044 114 F HN 0.083 nan 8.300 nan 0.000 0.564 115 E N 1.257 121.582 120.200 0.209 0.000 2.058 115 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 115 E C 1.960 178.628 176.600 0.114 0.000 0.997 115 E CA 1.917 58.407 56.400 0.151 0.000 0.801 115 E CB -0.043 29.712 29.700 0.092 0.000 0.746 115 E HN 0.290 nan 8.360 nan 0.000 0.450 116 E N 0.501 120.750 120.200 0.082 0.000 2.038 116 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 116 E C 2.162 178.809 176.600 0.077 0.000 1.000 116 E CA 1.555 57.989 56.400 0.057 0.000 0.803 116 E CB -0.315 29.404 29.700 0.031 0.000 0.750 116 E HN 0.524 nan 8.360 nan 0.000 0.448 117 E N 0.552 120.835 120.200 0.140 0.000 2.085 117 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 117 E C 2.272 178.916 176.600 0.074 0.000 0.994 117 E CA 0.699 57.206 56.400 0.179 0.000 0.801 117 E CB -0.177 29.750 29.700 0.377 0.000 0.743 117 E HN 0.100 nan 8.360 nan 0.000 0.453 118 R N 0.937 121.494 120.500 0.096 0.000 2.091 118 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 118 R C 2.267 178.481 176.300 -0.144 0.000 1.136 118 R CA 1.196 57.176 56.100 -0.200 0.000 0.959 118 R CB -0.175 30.150 30.300 0.041 0.000 0.856 118 R HN 0.062 nan 8.270 nan 0.000 0.437 119 V N 0.962 120.857 119.914 -0.031 0.000 2.427 119 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 119 V C 2.475 178.549 176.094 -0.032 0.000 1.051 119 V CA 1.831 64.117 62.300 -0.022 0.000 1.048 119 V CB -0.555 31.272 31.823 0.007 0.000 0.666 119 V HN 0.523 nan 8.190 nan 0.000 0.456 120 A N -0.217 122.588 122.820 -0.025 0.000 1.877 120 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 120 A C 2.153 179.712 177.584 -0.043 0.000 1.186 120 A CA 2.060 54.086 52.037 -0.018 0.000 0.620 120 A CB -0.622 18.381 19.000 0.005 0.000 0.822 120 A HN 0.432 nan 8.150 nan 0.000 0.443 121 L N 0.071 121.238 121.223 -0.094 0.000 2.012 121 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 121 L C 2.424 179.239 176.870 -0.091 0.000 1.073 121 L CA 2.036 56.803 54.840 -0.122 0.000 0.748 121 L CB -0.628 41.252 42.059 -0.297 0.000 0.891 121 L HN 0.161 nan 8.230 nan 0.000 0.431 122 V N 0.161 120.011 119.914 -0.107 0.000 2.332 122 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 122 V C 2.767 178.841 176.094 -0.033 0.000 1.055 122 V CA 1.701 63.965 62.300 -0.060 0.000 1.038 122 V CB -1.396 30.396 31.823 -0.052 0.000 0.651 122 V HN 0.630 nan 8.190 nan 0.000 0.450 123 A N 0.523 123.326 122.820 -0.030 0.000 2.070 123 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 123 A C 2.232 179.808 177.584 -0.013 0.000 1.159 123 A CA 1.897 53.924 52.037 -0.016 0.000 0.656 123 A CB -0.325 18.668 19.000 -0.012 0.000 0.800 123 A HN 0.751 nan 8.150 nan 0.000 0.453 124 K N -1.382 119.009 120.400 -0.014 0.000 2.367 124 K HA 0.344 4.664 4.320 -0.000 0.000 0.195 124 K C 1.255 177.852 176.600 -0.005 0.000 1.060 124 K CA 0.384 56.667 56.287 -0.007 0.000 1.022 124 K CB 0.020 32.519 32.500 -0.002 0.000 0.894 124 K HN 0.369 nan 8.250 nan 0.000 0.540 125 I N 1.135 121.701 120.570 -0.007 0.000 3.265 125 I HA 0.113 4.283 4.170 -0.000 0.000 0.282 125 I C 0.728 176.841 176.117 -0.008 0.000 1.207 125 I CA 0.668 61.967 61.300 -0.001 0.000 1.449 125 I CB 0.416 38.425 38.000 0.015 0.000 1.121 125 I HN 0.509 nan 8.210 nan 0.000 0.442 126 G N 2.355 111.149 108.800 -0.010 0.000 2.221 126 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 126 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 126 G C -0.089 174.806 174.900 -0.009 0.000 1.041 126 G CA 0.123 45.218 45.100 -0.010 0.000 0.807 126 G HN 0.479 nan 8.290 nan 0.000 0.502 127 E N -0.994 119.201 120.200 -0.009 0.000 2.383 127 E HA 0.313 4.663 4.350 -0.000 0.000 0.275 127 E C -0.624 175.974 176.600 -0.003 0.000 0.918 127 E CA -1.170 55.224 56.400 -0.009 0.000 0.764 127 E CB 1.133 30.820 29.700 -0.022 0.000 1.252 127 E HN 0.091 nan 8.360 nan 0.000 0.449 128 N N 1.949 120.650 118.700 0.002 0.000 2.475 128 N HA 0.164 4.904 4.740 -0.000 0.000 0.267 128 N C -1.223 174.306 175.510 0.032 0.000 1.169 128 N CA 0.460 53.519 53.050 0.014 0.000 0.947 128 N CB 0.258 38.754 38.487 0.016 0.000 1.061 128 N HN 0.385 nan 8.380 nan 0.000 0.466 129 I N 2.501 123.098 120.570 0.045 0.000 2.465 129 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 129 I C -0.446 175.736 176.117 0.109 0.000 1.014 129 I CA -0.866 60.498 61.300 0.106 0.000 1.093 129 I CB 1.750 39.780 38.000 0.050 0.000 1.267 129 I HN 0.541 nan 8.210 nan 0.000 0.431 130 N N 6.129 124.929 118.700 0.166 0.000 2.369 130 N HA 0.445 5.185 4.740 -0.000 0.000 0.287 130 N C -1.353 174.261 175.510 0.173 0.000 1.067 130 N CA -0.481 52.657 53.050 0.147 0.000 0.888 130 N CB 1.743 40.288 38.487 0.096 0.000 1.616 130 N HN 0.456 nan 8.380 nan 0.000 0.482 131 I N 3.733 124.403 120.570 0.167 0.000 2.329 131 I HA 0.193 4.362 4.170 -0.000 0.000 0.295 131 I C 1.746 177.915 176.117 0.087 0.000 1.109 131 I CA -0.203 61.165 61.300 0.114 0.000 1.297 131 I CB 0.589 38.639 38.000 0.084 0.000 1.433 131 I HN 0.576 nan 8.210 nan 0.000 0.509 132 R N 6.614 127.161 120.500 0.077 0.000 2.062 132 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 132 R C 0.335 176.655 176.300 0.034 0.000 1.125 132 R CA 0.965 57.094 56.100 0.049 0.000 0.966 132 R CB 0.403 30.722 30.300 0.032 0.000 0.861 132 R HN 0.686 nan 8.270 nan 0.000 0.433 133 R N -1.758 118.775 120.500 0.056 0.000 2.712 133 R HA 0.530 4.870 4.340 -0.000 0.000 0.272 133 R C -1.741 174.677 176.300 0.197 0.000 1.032 133 R CA -0.937 55.210 56.100 0.078 0.000 0.874 133 R CB 1.649 31.929 30.300 -0.034 0.000 1.256 133 R HN -0.048 nan 8.270 nan 0.000 0.468 134 V N -0.328 119.719 119.914 0.222 0.000 3.077 134 V HA 0.871 4.991 4.120 -0.000 0.000 0.299 134 V C -1.701 174.502 176.094 0.181 0.000 1.276 134 V CA 0.096 62.517 62.300 0.201 0.000 0.993 134 V CB 2.065 33.940 31.823 0.088 0.000 1.076 134 V HN 1.274 nan 8.190 nan 0.000 0.434 135 A N 4.090 126.957 122.820 0.079 0.000 2.606 135 A HA 1.057 5.377 4.320 -0.000 0.000 0.293 135 A C -0.749 176.763 177.584 -0.120 0.000 1.082 135 A CA -0.157 51.894 52.037 0.024 0.000 0.685 135 A CB 1.856 20.919 19.000 0.105 0.000 1.284 135 A HN 2.313 nan 8.150 nan 0.000 0.408 136 A N 0.167 122.899 122.820 -0.147 0.000 2.355 136 A HA 0.798 5.118 4.320 -0.000 0.000 0.324 136 A C -1.295 176.102 177.584 -0.312 0.000 1.117 136 A CA -0.469 51.361 52.037 -0.345 0.000 0.785 136 A CB 1.246 19.962 19.000 -0.473 0.000 1.254 136 A HN 1.802 nan 8.150 nan 0.000 0.453 137 L N 1.025 122.022 121.223 -0.377 0.000 2.362 137 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 137 L C -0.514 176.195 176.870 -0.268 0.000 0.998 137 L CA 0.050 54.742 54.840 -0.247 0.000 0.820 137 L CB 1.703 43.655 42.059 -0.178 0.000 1.270 137 L HN 0.784 nan 8.230 nan 0.000 0.415 138 E N 3.122 123.227 120.200 -0.158 0.000 2.238 138 E HA 0.809 5.159 4.350 -0.000 0.000 0.267 138 E C -0.739 175.834 176.600 -0.044 0.000 0.887 138 E CA -0.817 55.534 56.400 -0.082 0.000 0.769 138 E CB 2.305 32.000 29.700 -0.009 0.000 1.187 138 E HN 0.868 nan 8.360 nan 0.000 0.416 139 G N 1.139 109.928 108.800 -0.018 0.000 2.495 139 G HA2 0.036 3.996 3.960 -0.000 0.000 0.294 139 G HA3 0.036 3.996 3.960 -0.000 0.000 0.294 139 G C -0.144 174.757 174.900 0.001 0.000 1.397 139 G CA -0.465 44.629 45.100 -0.011 0.000 0.790 139 G HN 0.494 nan 8.290 nan 0.000 0.486 140 D N -1.271 119.129 120.400 -0.001 0.000 2.077 140 D HA -0.022 4.618 4.640 -0.000 0.000 0.196 140 D C 0.921 177.221 176.300 0.001 0.000 0.986 140 D CA 1.304 55.305 54.000 0.002 0.000 0.829 140 D CB 0.053 40.853 40.800 -0.000 0.000 0.983 140 D HN 0.254 nan 8.370 nan 0.000 0.453 141 V N 1.653 121.565 119.914 -0.004 0.000 2.409 141 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 141 V C -0.124 175.966 176.094 -0.008 0.000 1.020 141 V CA -0.710 61.587 62.300 -0.006 0.000 0.848 141 V CB 1.740 33.556 31.823 -0.012 0.000 0.990 141 V HN 0.093 nan 8.190 nan 0.000 0.430 142 L N 4.169 125.388 121.223 -0.007 0.000 2.329 142 L HA 0.926 5.266 4.340 -0.000 0.000 0.279 142 L C 0.536 177.402 176.870 -0.006 0.000 1.014 142 L CA -0.247 54.587 54.840 -0.011 0.000 0.814 142 L CB 2.037 44.085 42.059 -0.019 0.000 1.257 142 L HN 0.777 nan 8.230 nan 0.000 0.424 143 G N 0.673 109.474 108.800 0.001 0.000 2.642 143 G HA2 0.724 4.684 3.960 -0.000 0.000 0.293 143 G HA3 0.724 4.684 3.960 -0.000 0.000 0.293 143 G C -1.315 173.603 174.900 0.029 0.000 1.341 143 G CA -0.361 44.747 45.100 0.014 0.000 0.916 143 G HN 0.595 nan 8.290 nan 0.000 0.474 144 S N -1.098 114.633 115.700 0.052 0.000 2.618 144 S HA 0.802 5.272 4.470 -0.000 0.000 0.277 144 S C -1.730 172.966 174.600 0.161 0.000 1.138 144 S CA -0.888 57.354 58.200 0.069 0.000 0.844 144 S CB 2.249 65.455 63.200 0.011 0.000 1.127 144 S HN 1.515 nan 8.310 nan 0.000 0.474 145 Y N 0.590 120.900 120.300 0.017 0.000 2.399 145 Y HA 0.475 5.025 4.550 0.000 0.000 0.327 145 Y C -1.757 174.171 175.900 0.045 0.000 1.111 145 Y CA -0.428 57.696 58.100 0.039 0.000 1.047 145 Y CB 1.707 40.203 38.460 0.060 0.000 1.259 145 Y HN 0.763 nan 8.280 nan 0.000 0.434 146 Q N 4.876 124.287 119.800 -0.648 0.000 2.333 146 Q HA 0.167 4.507 4.340 -0.000 0.000 0.265 146 Q C -1.327 174.235 176.000 -0.730 0.000 0.989 146 Q CA -0.606 54.907 55.803 -0.483 0.000 0.842 146 Q CB 1.366 29.954 28.738 -0.251 0.000 1.262 146 Q HN 0.852 nan 8.270 nan 0.000 0.451 147 H N 1.767 120.508 119.070 -0.547 0.000 2.788 147 H HA 0.422 4.978 4.556 -0.000 0.000 0.254 147 H C 0.628 175.869 175.328 -0.146 0.000 1.541 147 H CA 1.106 56.968 56.048 -0.310 0.000 1.295 147 H CB -0.152 29.593 29.762 -0.027 0.000 1.592 147 H HN 0.945 nan 8.280 nan 0.000 0.545 148 G N 1.975 110.597 108.800 -0.295 0.000 2.698 148 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.233 148 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.233 148 G C 0.925 175.768 174.900 -0.094 0.000 1.352 148 G CA -0.059 44.932 45.100 -0.182 0.000 0.879 148 G HN 0.920 nan 8.290 nan 0.000 0.567 149 A N -0.995 121.798 122.820 -0.046 0.000 2.169 149 A HA 0.196 4.516 4.320 -0.000 0.000 0.212 149 A C 2.409 180.006 177.584 0.021 0.000 1.153 149 A CA 1.842 53.876 52.037 -0.004 0.000 0.756 149 A CB -0.223 18.790 19.000 0.023 0.000 0.813 149 A HN 0.554 nan 8.150 nan 0.000 0.471 150 R N -0.151 120.362 120.500 0.021 0.000 2.062 150 R HA 0.087 4.427 4.340 -0.000 0.000 0.231 150 R C 0.156 176.501 176.300 0.075 0.000 1.136 150 R CA 1.001 57.132 56.100 0.051 0.000 0.948 150 R CB -0.356 29.981 30.300 0.062 0.000 0.845 150 R HN 0.487 nan 8.270 nan 0.000 0.430 151 I N -0.171 120.452 120.570 0.088 0.000 2.474 151 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 151 I C 0.118 176.270 176.117 0.057 0.000 1.005 151 I CA -0.790 60.569 61.300 0.098 0.000 1.113 151 I CB 2.184 40.253 38.000 0.116 0.000 1.289 151 I HN 0.017 nan 8.210 nan 0.000 0.436 152 G N 4.697 113.542 108.800 0.075 0.000 2.542 152 G HA2 0.721 4.681 3.960 -0.000 0.000 0.311 152 G HA3 0.721 4.681 3.960 -0.000 0.000 0.311 152 G C -1.445 173.481 174.900 0.042 0.000 1.298 152 G CA -0.455 44.655 45.100 0.016 0.000 0.973 152 G HN 0.347 nan 8.290 nan 0.000 0.487 153 V N 1.924 121.864 119.914 0.043 0.000 2.888 153 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 153 V C -0.508 175.611 176.094 0.042 0.000 1.114 153 V CA -0.675 61.670 62.300 0.075 0.000 0.940 153 V CB 1.989 33.909 31.823 0.162 0.000 1.021 153 V HN 0.676 nan 8.190 nan 0.000 0.426 154 L N 3.914 125.150 121.223 0.022 0.000 2.365 154 L HA 0.810 5.150 4.340 -0.000 0.000 0.273 154 L C -1.082 175.827 176.870 0.064 0.000 1.000 154 L CA -0.840 54.000 54.840 0.000 0.000 0.819 154 L CB 2.234 44.242 42.059 -0.086 0.000 1.284 154 L HN 0.366 nan 8.230 nan 0.000 0.418 155 V N 1.731 121.679 119.914 0.056 0.000 2.709 155 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 155 V C -0.279 175.837 176.094 0.036 0.000 1.062 155 V CA -0.582 61.769 62.300 0.085 0.000 0.901 155 V CB 1.955 33.828 31.823 0.084 0.000 1.003 155 V HN 0.834 nan 8.190 nan 0.000 0.425 156 A N 3.383 126.225 122.820 0.036 0.000 2.318 156 A HA 1.006 5.326 4.320 -0.000 0.000 0.324 156 A C -0.104 177.488 177.584 0.013 0.000 1.170 156 A CA 0.064 52.105 52.037 0.006 0.000 0.810 156 A CB 1.397 20.388 19.000 -0.014 0.000 1.198 156 A HN 1.507 nan 8.150 nan 0.000 0.484 157 A N 2.038 124.858 122.820 -0.000 0.000 2.552 157 A HA 0.909 5.229 4.320 -0.000 0.000 0.288 157 A C -0.895 176.683 177.584 -0.009 0.000 1.193 157 A CA -0.662 51.371 52.037 -0.006 0.000 0.713 157 A CB 1.484 20.471 19.000 -0.021 0.000 1.305 157 A HN 0.651 nan 8.150 nan 0.000 0.424 158 K N 0.028 120.421 120.400 -0.011 0.000 2.578 158 K HA 0.492 4.812 4.320 -0.000 0.000 0.250 158 K C 0.268 176.863 176.600 -0.008 0.000 0.955 158 K CA 0.385 56.667 56.287 -0.008 0.000 0.825 158 K CB 0.940 33.438 32.500 -0.004 0.000 1.151 158 K HN 2.186 nan 8.250 nan 0.000 0.432 159 G N 2.223 111.019 108.800 -0.007 0.000 2.147 159 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 159 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 159 G C -0.188 174.710 174.900 -0.004 0.000 1.005 159 G CA 0.330 45.429 45.100 -0.001 0.000 0.713 159 G HN 0.810 nan 8.290 nan 0.000 0.515 160 A N 0.125 122.931 122.820 -0.024 0.000 2.342 160 A HA 0.731 5.051 4.320 -0.000 0.000 0.323 160 A C 0.119 177.670 177.584 -0.055 0.000 1.125 160 A CA 0.158 52.162 52.037 -0.055 0.000 0.785 160 A CB 0.951 19.899 19.000 -0.087 0.000 1.221 160 A HN 0.777 nan 8.150 nan 0.000 0.463 161 D N 0.684 121.045 120.400 -0.065 0.000 2.411 161 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 161 D C 1.008 177.256 176.300 -0.086 0.000 1.201 161 D CA -0.105 53.861 54.000 -0.058 0.000 0.996 161 D CB 0.512 41.288 40.800 -0.041 0.000 1.101 161 D HN 0.631 nan 8.370 nan 0.000 0.504 162 E N -0.312 119.848 120.200 -0.068 0.000 2.114 162 E HA -0.391 3.959 4.350 -0.000 0.000 0.199 162 E C 1.556 178.083 176.600 -0.122 0.000 1.008 162 E CA 1.473 57.831 56.400 -0.069 0.000 0.810 162 E CB 0.014 29.688 29.700 -0.043 0.000 0.739 162 E HN 0.695 nan 8.360 nan 0.000 0.456 163 E N 0.310 120.406 120.200 -0.174 0.000 2.072 163 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 163 E C 2.389 178.664 176.600 -0.542 0.000 0.985 163 E CA 0.564 56.756 56.400 -0.346 0.000 0.801 163 E CB -0.054 29.472 29.700 -0.290 0.000 0.750 163 E HN 0.369 nan 8.360 nan 0.000 0.452 164 L N 0.545 121.555 121.223 -0.355 0.000 2.005 164 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 164 L C 2.505 179.248 176.870 -0.212 0.000 1.072 164 L CA 0.983 55.621 54.840 -0.337 0.000 0.744 164 L CB -0.230 41.602 42.059 -0.380 0.000 0.895 164 L HN 0.116 nan 8.230 nan 0.000 0.433 165 V N 0.207 120.029 119.914 -0.155 0.000 2.324 165 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 165 V C 2.611 178.682 176.094 -0.037 0.000 1.060 165 V CA 2.020 64.273 62.300 -0.078 0.000 1.042 165 V CB -0.782 31.010 31.823 -0.051 0.000 0.650 165 V HN 0.476 nan 8.190 nan 0.000 0.450 166 K N -0.276 120.089 120.400 -0.059 0.000 2.057 166 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 166 K C 2.115 178.752 176.600 0.062 0.000 1.049 166 K CA 2.058 58.350 56.287 0.009 0.000 0.931 166 K CB -0.369 32.124 32.500 -0.011 0.000 0.714 166 K HN 0.666 nan 8.250 nan 0.000 0.440 167 H N -0.116 118.943 119.070 -0.018 0.000 2.387 167 H HA -0.076 4.480 4.556 0.000 0.000 0.299 167 H C 2.091 177.475 175.328 0.093 0.000 1.090 167 H CA 0.892 56.971 56.048 0.052 0.000 1.332 167 H CB 0.217 30.081 29.762 0.171 0.000 1.386 167 H HN 0.140 nan 8.280 nan 0.000 0.516 168 I N 0.814 121.458 120.570 0.123 0.000 2.315 168 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 168 I C 2.702 178.853 176.117 0.056 0.000 1.117 168 I CA 0.900 62.229 61.300 0.047 0.000 1.404 168 I CB -1.268 36.700 38.000 -0.053 0.000 1.071 168 I HN 0.226 nan 8.210 nan 0.000 0.419 169 A N 0.209 123.055 122.820 0.043 0.000 2.015 169 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 169 A C 2.374 179.958 177.584 -0.000 0.000 1.163 169 A CA 1.242 53.320 52.037 0.068 0.000 0.646 169 A CB -0.435 18.653 19.000 0.146 0.000 0.806 169 A HN 0.335 nan 8.150 nan 0.000 0.448 170 M N -2.105 117.372 119.600 -0.205 0.000 2.156 170 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 170 M C 2.161 178.362 176.300 -0.165 0.000 1.067 170 M CA 1.854 56.853 55.300 -0.500 0.000 1.131 170 M CB -0.414 31.849 32.600 -0.562 0.000 1.368 170 M HN 0.739 nan 8.290 nan 0.000 0.416 171 H N -0.001 119.015 119.070 -0.090 0.000 2.321 171 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 171 H C 1.802 177.071 175.328 -0.099 0.000 1.087 171 H CA 1.932 57.951 56.048 -0.048 0.000 1.319 171 H CB 0.058 29.874 29.762 0.091 0.000 1.379 171 H HN 0.057 nan 8.280 nan 0.000 0.501 172 V N 0.961 120.888 119.914 0.023 0.000 2.332 172 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 172 V C 2.741 178.777 176.094 -0.097 0.000 1.055 172 V CA 1.660 63.886 62.300 -0.123 0.000 1.038 172 V CB -1.268 30.418 31.823 -0.228 0.000 0.651 172 V HN 0.717 nan 8.190 nan 0.000 0.450 173 A N -0.144 122.663 122.820 -0.022 0.000 1.902 173 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 173 A C 2.387 179.919 177.584 -0.088 0.000 1.181 173 A CA 2.317 54.368 52.037 0.023 0.000 0.623 173 A CB -0.701 18.418 19.000 0.199 0.000 0.818 173 A HN 0.572 nan 8.150 nan 0.000 0.443 174 A N -0.982 121.735 122.820 -0.171 0.000 1.843 174 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 174 A C 2.306 179.750 177.584 -0.234 0.000 1.202 174 A CA 1.754 53.657 52.037 -0.223 0.000 0.607 174 A CB -0.698 18.146 19.000 -0.260 0.000 0.847 174 A HN 0.449 nan 8.150 nan 0.000 0.445 175 S N -0.263 115.222 115.700 -0.359 0.000 2.562 175 S HA 0.085 4.555 4.470 -0.000 0.000 0.221 175 S C 0.225 174.728 174.600 -0.162 0.000 0.975 175 S CA 0.447 58.456 58.200 -0.318 0.000 0.918 175 S CB -0.194 62.653 63.200 -0.587 0.000 0.772 175 S HN 0.553 nan 8.310 nan 0.000 0.531 176 K N 0.844 121.165 120.400 -0.133 0.000 3.278 176 K HA -0.143 4.176 4.320 -0.000 0.000 0.270 176 K C -2.735 173.858 176.600 -0.012 0.000 0.955 176 K CA 0.305 56.560 56.287 -0.054 0.000 0.723 176 K CB -1.666 30.825 32.500 -0.016 0.000 1.382 176 K HN 0.394 nan 8.250 nan 0.000 0.461 177 P HA -0.004 nan 4.420 nan 0.000 0.272 177 P C -0.163 177.257 177.300 0.200 0.000 1.240 177 P CA 0.164 63.294 63.100 0.050 0.000 0.791 177 P CB 0.695 32.376 31.700 -0.031 0.000 0.978 178 E N -0.690 119.663 120.200 0.257 0.000 2.541 178 E HA 0.199 4.549 4.350 -0.000 0.000 0.219 178 E C -0.350 176.144 176.600 -0.176 0.000 0.922 178 E CA 0.118 56.576 56.400 0.097 0.000 1.095 178 E CB 0.266 29.938 29.700 -0.047 0.000 1.112 178 E HN 0.370 nan 8.360 nan 0.000 0.516 179 F N -0.709 119.384 119.950 0.238 0.000 2.620 179 F HA 0.398 4.925 4.527 -0.000 0.000 0.320 179 F C 0.914 176.867 175.800 0.255 0.000 1.069 179 F CA -0.853 57.225 58.000 0.130 0.000 0.953 179 F CB 1.232 40.252 39.000 0.033 0.000 1.322 179 F HN -0.232 nan 8.300 nan 0.000 0.479 180 I N 0.196 120.971 120.570 0.341 0.000 2.364 180 I HA 0.010 4.180 4.170 -0.000 0.000 0.241 180 I C 0.228 176.469 176.117 0.205 0.000 1.082 180 I CA 0.879 62.373 61.300 0.322 0.000 1.401 180 I CB -0.038 38.065 38.000 0.171 0.000 1.126 180 I HN 0.359 nan 8.210 nan 0.000 0.429 181 K N 1.172 121.660 120.400 0.146 0.000 2.203 181 K HA 0.275 4.595 4.320 -0.000 0.000 0.251 181 K C -1.889 174.728 176.600 0.028 0.000 0.944 181 K CA -1.790 54.540 56.287 0.070 0.000 0.829 181 K CB 1.589 34.113 32.500 0.040 0.000 1.125 181 K HN -0.211 nan 8.250 nan 0.000 0.430 182 P HA -0.217 nan 4.420 nan 0.000 0.217 182 P C 0.088 177.307 177.300 -0.135 0.000 1.148 182 P CA 1.577 64.617 63.100 -0.101 0.000 0.828 182 P CB 0.270 31.927 31.700 -0.072 0.000 0.783 183 E N -0.336 119.820 120.200 -0.072 0.000 2.478 183 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 183 E C 1.308 177.867 176.600 -0.068 0.000 1.046 183 E CA 0.643 57.004 56.400 -0.065 0.000 0.870 183 E CB -0.732 28.950 29.700 -0.029 0.000 0.818 183 E HN 0.298 nan 8.360 nan 0.000 0.527 184 D N 0.047 120.410 120.400 -0.061 0.000 2.317 184 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 184 D C 0.005 176.236 176.300 -0.115 0.000 0.966 184 D CA 0.343 54.356 54.000 0.022 0.000 0.876 184 D CB 0.168 41.097 40.800 0.215 0.000 0.927 184 D HN 0.015 nan 8.370 nan 0.000 0.519 185 V N 2.203 121.807 119.914 -0.517 0.000 2.470 185 V HA 0.069 4.189 4.120 -0.000 0.000 0.276 185 V C 0.863 176.807 176.094 -0.250 0.000 1.040 185 V CA -0.815 61.012 62.300 -0.787 0.000 1.008 185 V CB 0.584 31.834 31.823 -0.955 0.000 0.990 185 V HN 0.125 nan 8.190 nan 0.000 0.477 186 S N 4.325 119.975 115.700 -0.083 0.000 2.563 186 S HA 0.266 4.736 4.470 -0.000 0.000 0.284 186 S C 1.405 176.007 174.600 0.004 0.000 1.331 186 S CA -0.018 58.183 58.200 0.001 0.000 1.047 186 S CB 1.223 64.460 63.200 0.061 0.000 0.859 186 S HN 1.136 nan 8.310 nan 0.000 0.514 187 A N 1.975 124.798 122.820 0.006 0.000 2.070 187 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 187 A C 1.945 179.543 177.584 0.024 0.000 1.159 187 A CA 1.589 53.632 52.037 0.009 0.000 0.656 187 A CB -0.837 18.160 19.000 -0.003 0.000 0.800 187 A HN 0.892 nan 8.150 nan 0.000 0.453 188 E N -0.329 119.892 120.200 0.035 0.000 2.072 188 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 188 E C 2.153 178.792 176.600 0.065 0.000 0.985 188 E CA 1.616 58.042 56.400 0.043 0.000 0.801 188 E CB -0.538 29.190 29.700 0.046 0.000 0.750 188 E HN 0.631 nan 8.360 nan 0.000 0.452 189 V N -1.912 118.058 119.914 0.093 0.000 2.591 189 V HA -0.094 4.026 4.120 -0.000 0.000 0.249 189 V C 2.086 178.285 176.094 0.175 0.000 1.053 189 V CA 0.896 63.280 62.300 0.141 0.000 1.068 189 V CB -0.643 31.299 31.823 0.198 0.000 0.689 189 V HN 0.066 nan 8.190 nan 0.000 0.462 190 V N 1.169 121.190 119.914 0.179 0.000 2.343 190 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 190 V C 2.802 178.968 176.094 0.120 0.000 1.051 190 V CA 2.520 64.955 62.300 0.225 0.000 1.036 190 V CB -0.715 31.200 31.823 0.154 0.000 0.654 190 V HN 0.722 nan 8.190 nan 0.000 0.451 191 E N 0.858 121.100 120.200 0.070 0.000 2.047 191 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 191 E C 2.169 178.819 176.600 0.082 0.000 0.987 191 E CA 1.649 58.075 56.400 0.043 0.000 0.799 191 E CB -0.329 29.369 29.700 -0.004 0.000 0.752 191 E HN 0.486 nan 8.360 nan 0.000 0.449 192 K N -0.067 120.366 120.400 0.056 0.000 2.044 192 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 192 K C 2.237 178.838 176.600 0.001 0.000 1.049 192 K CA 1.681 57.991 56.287 0.038 0.000 0.927 192 K CB -0.213 32.310 32.500 0.039 0.000 0.713 192 K HN 0.094 nan 8.250 nan 0.000 0.443 193 E N 0.323 120.485 120.200 -0.063 0.000 2.110 193 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 193 E C 1.751 178.250 176.600 -0.168 0.000 0.988 193 E CA 1.181 57.435 56.400 -0.242 0.000 0.804 193 E CB -0.312 28.970 29.700 -0.698 0.000 0.745 193 E HN 0.344 nan 8.360 nan 0.000 0.458 194 Y N 0.792 120.993 120.300 -0.167 0.000 2.128 194 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 194 Y C 2.086 177.936 175.900 -0.083 0.000 1.154 194 Y CA 2.169 60.204 58.100 -0.107 0.000 1.149 194 Y CB -0.160 38.267 38.460 -0.055 0.000 0.976 194 Y HN 0.062 nan 8.280 nan 0.000 0.505 195 Q N -0.142 119.742 119.800 0.140 0.000 2.050 195 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 195 Q C 2.551 178.515 176.000 -0.060 0.000 0.980 195 Q CA 1.758 57.595 55.803 0.057 0.000 0.840 195 Q CB -0.998 27.788 28.738 0.080 0.000 0.898 195 Q HN 0.484 nan 8.270 nan 0.000 0.424 196 V N 1.653 121.523 119.914 -0.074 0.000 2.255 196 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 196 V C 2.477 178.494 176.094 -0.129 0.000 1.051 196 V CA 1.865 64.110 62.300 -0.091 0.000 1.018 196 V CB -0.605 31.159 31.823 -0.099 0.000 0.641 196 V HN 0.350 nan 8.190 nan 0.000 0.445 197 Q N -0.824 118.863 119.800 -0.188 0.000 2.061 197 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 197 Q C 2.240 178.102 176.000 -0.229 0.000 0.984 197 Q CA 1.577 57.253 55.803 -0.212 0.000 0.846 197 Q CB -0.780 27.800 28.738 -0.264 0.000 0.902 197 Q HN 0.529 nan 8.270 nan 0.000 0.421 198 L N 1.658 122.691 121.223 -0.317 0.000 2.042 198 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 198 L C 1.430 178.214 176.870 -0.143 0.000 1.076 198 L CA 1.962 56.634 54.840 -0.281 0.000 0.749 198 L CB -0.750 41.115 42.059 -0.323 0.000 0.893 198 L HN 0.066 nan 8.230 nan 0.000 0.432 199 D N -0.475 119.861 120.400 -0.107 0.000 2.117 199 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 199 D C 2.301 178.564 176.300 -0.062 0.000 0.987 199 D CA 1.804 55.765 54.000 -0.065 0.000 0.829 199 D CB -0.157 40.614 40.800 -0.048 0.000 0.961 199 D HN 0.427 nan 8.370 nan 0.000 0.460 200 I N 0.727 121.253 120.570 -0.074 0.000 2.252 200 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 200 I C 2.405 178.485 176.117 -0.061 0.000 1.102 200 I CA 0.895 62.158 61.300 -0.061 0.000 1.385 200 I CB -0.238 37.723 38.000 -0.065 0.000 1.064 200 I HN -0.064 nan 8.210 nan 0.000 0.414 201 A N 1.006 123.778 122.820 -0.079 0.000 1.877 201 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 201 A C 2.374 179.926 177.584 -0.053 0.000 1.186 201 A CA 1.407 53.401 52.037 -0.071 0.000 0.620 201 A CB -0.443 18.500 19.000 -0.095 0.000 0.822 201 A HN 0.239 nan 8.150 nan 0.000 0.443 202 M N 0.063 119.630 119.600 -0.055 0.000 2.080 202 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 202 M C 2.351 178.634 176.300 -0.029 0.000 1.068 202 M CA 2.203 57.481 55.300 -0.037 0.000 1.109 202 M CB -1.475 31.105 32.600 -0.034 0.000 1.342 202 M HN 0.760 nan 8.290 nan 0.000 0.405 203 Q N -0.629 119.154 119.800 -0.030 0.000 2.291 203 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 203 Q C 1.786 177.774 176.000 -0.021 0.000 0.970 203 Q CA 1.998 57.787 55.803 -0.023 0.000 0.876 203 Q CB -1.049 27.675 28.738 -0.023 0.000 0.935 203 Q HN 0.335 nan 8.270 nan 0.000 0.455 204 S N -0.576 115.109 115.700 -0.025 0.000 2.595 204 S HA 0.145 4.615 4.470 -0.000 0.000 0.235 204 S C 1.354 175.943 174.600 -0.018 0.000 0.974 204 S CA 0.877 59.063 58.200 -0.022 0.000 0.942 204 S CB -0.819 62.365 63.200 -0.027 0.000 0.766 204 S HN 0.888 nan 8.310 nan 0.000 0.536 205 G N 0.647 109.436 108.800 -0.017 0.000 2.217 205 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 205 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 205 G C -0.019 174.873 174.900 -0.014 0.000 0.990 205 G CA 0.091 45.183 45.100 -0.014 0.000 0.627 205 G HN 0.557 nan 8.290 nan 0.000 0.522 206 K N 2.176 122.566 120.400 -0.017 0.000 2.484 206 K HA 0.289 4.608 4.320 -0.000 0.000 0.280 206 K C -2.037 174.554 176.600 -0.014 0.000 1.013 206 K CA -0.552 55.725 56.287 -0.017 0.000 1.029 206 K CB 0.585 33.071 32.500 -0.023 0.000 0.902 206 K HN 0.222 nan 8.250 nan 0.000 0.481 207 P HA -0.029 nan 4.420 nan 0.000 0.271 207 P C 0.323 177.620 177.300 -0.006 0.000 1.220 207 P CA -0.007 63.089 63.100 -0.006 0.000 0.768 207 P CB 1.127 32.825 31.700 -0.004 0.000 0.848 208 K N 3.570 123.968 120.400 -0.003 0.000 2.056 208 K HA -0.284 4.036 4.320 -0.000 0.000 0.225 208 K C 1.872 178.476 176.600 0.005 0.000 1.053 208 K CA 2.547 58.834 56.287 0.000 0.000 0.966 208 K CB -0.212 32.292 32.500 0.006 0.000 0.735 208 K HN 0.549 nan 8.250 nan 0.000 0.455 209 E N 0.844 121.049 120.200 0.008 0.000 2.160 209 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 209 E C 2.063 178.669 176.600 0.010 0.000 0.991 209 E CA 1.740 58.148 56.400 0.013 0.000 0.810 209 E CB -0.490 29.217 29.700 0.011 0.000 0.742 209 E HN 0.606 nan 8.360 nan 0.000 0.466 210 I N 1.252 121.823 120.570 0.003 0.000 2.277 210 I HA -0.101 4.069 4.170 -0.000 0.000 0.243 210 I C 2.729 178.841 176.117 -0.009 0.000 1.094 210 I CA 0.847 62.147 61.300 -0.001 0.000 1.393 210 I CB -0.426 37.571 38.000 -0.004 0.000 1.078 210 I HN 0.116 nan 8.210 nan 0.000 0.417 211 A N 0.769 123.578 122.820 -0.017 0.000 1.940 211 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 211 A C 2.164 179.718 177.584 -0.051 0.000 1.176 211 A CA 1.718 53.732 52.037 -0.039 0.000 0.631 211 A CB -0.544 18.430 19.000 -0.043 0.000 0.814 211 A HN 0.466 nan 8.150 nan 0.000 0.446 212 E N -0.743 119.447 120.200 -0.016 0.000 2.072 212 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 212 E C 1.983 178.609 176.600 0.043 0.000 0.982 212 E CA 1.156 57.568 56.400 0.019 0.000 0.803 212 E CB -0.111 29.636 29.700 0.079 0.000 0.755 212 E HN 0.334 nan 8.360 nan 0.000 0.453 213 K N 0.538 120.957 120.400 0.033 0.000 2.148 213 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 213 K C 1.885 178.498 176.600 0.021 0.000 1.050 213 K CA 1.032 57.341 56.287 0.037 0.000 0.942 213 K CB 0.012 32.527 32.500 0.025 0.000 0.724 213 K HN 0.097 nan 8.250 nan 0.000 0.446 214 M N -0.769 118.828 119.600 -0.005 0.000 2.156 214 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 214 M C 1.879 178.157 176.300 -0.036 0.000 1.067 214 M CA 1.106 56.395 55.300 -0.018 0.000 1.131 214 M CB -0.081 32.501 32.600 -0.030 0.000 1.368 214 M HN -0.124 nan 8.290 nan 0.000 0.416 215 V N 0.516 120.377 119.914 -0.088 0.000 2.343 215 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 215 V C 2.198 178.263 176.094 -0.048 0.000 1.051 215 V CA 2.025 64.221 62.300 -0.173 0.000 1.036 215 V CB -0.798 30.753 31.823 -0.452 0.000 0.654 215 V HN 0.532 nan 8.190 nan 0.000 0.451 216 E N 0.353 120.594 120.200 0.068 0.000 2.097 216 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 216 E C 2.255 178.916 176.600 0.101 0.000 1.000 216 E CA 1.614 58.117 56.400 0.172 0.000 0.804 216 E CB -0.443 29.349 29.700 0.152 0.000 0.740 216 E HN 0.601 nan 8.360 nan 0.000 0.454 217 G N 0.438 109.273 108.800 0.057 0.000 2.408 217 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 217 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 217 G C 1.564 176.494 174.900 0.051 0.000 1.150 217 G CA 0.369 45.498 45.100 0.047 0.000 0.776 217 G HN 0.163 nan 8.290 nan 0.000 0.542 218 R N -0.602 119.920 120.500 0.037 0.000 2.237 218 R HA 0.100 4.440 4.340 -0.000 0.000 0.219 218 R C 2.364 178.722 176.300 0.097 0.000 1.080 218 R CA 0.520 56.646 56.100 0.043 0.000 0.995 218 R CB -0.188 30.110 30.300 -0.003 0.000 0.875 218 R HN 0.264 nan 8.270 nan 0.000 0.462 219 M N 0.642 120.313 119.600 0.117 0.000 2.229 219 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 219 M C 1.779 178.200 176.300 0.202 0.000 1.063 219 M CA 1.462 56.881 55.300 0.198 0.000 1.114 219 M CB -0.416 32.310 32.600 0.209 0.000 1.387 219 M HN -0.114 nan 8.290 nan 0.000 0.420 220 K N 1.048 121.522 120.400 0.123 0.000 2.057 220 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 220 K C 1.840 178.486 176.600 0.076 0.000 1.049 220 K CA 1.381 57.716 56.287 0.081 0.000 0.931 220 K CB -0.574 31.960 32.500 0.055 0.000 0.714 220 K HN 0.558 nan 8.250 nan 0.000 0.440 221 K N -0.185 120.272 120.400 0.094 0.000 2.217 221 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 221 K C 2.135 178.808 176.600 0.121 0.000 1.051 221 K CA 0.825 57.163 56.287 0.085 0.000 0.952 221 K CB -0.494 32.053 32.500 0.078 0.000 0.736 221 K HN -0.046 nan 8.250 nan 0.000 0.453 222 F N 4.080 124.038 119.950 0.014 0.000 2.069 222 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 222 F C 2.244 178.047 175.800 0.004 0.000 1.113 222 F CA 2.503 60.511 58.000 0.014 0.000 1.214 222 F CB -0.994 38.014 39.000 0.013 0.000 0.978 222 F HN 0.230 nan 8.300 nan 0.000 0.474 223 T N -2.319 112.046 114.554 -0.316 0.000 2.951 223 T HA 0.048 4.398 4.350 -0.000 0.000 0.268 223 T C 2.245 176.805 174.700 -0.234 0.000 1.073 223 T CA 0.905 62.736 62.100 -0.449 0.000 1.134 223 T CB -1.304 67.398 68.868 -0.277 0.000 0.884 223 T HN 0.335 nan 8.240 nan 0.000 0.479 224 G N 0.966 109.704 108.800 -0.104 0.000 2.464 224 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 224 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 224 G C 1.459 176.349 174.900 -0.016 0.000 1.138 224 G CA 0.234 45.310 45.100 -0.040 0.000 0.793 224 G HN 0.589 nan 8.290 nan 0.000 0.539 225 E N -0.016 120.170 120.200 -0.024 0.000 2.158 225 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 225 E C 2.617 179.229 176.600 0.021 0.000 0.982 225 E CA 1.051 57.462 56.400 0.019 0.000 0.823 225 E CB 0.086 29.820 29.700 0.056 0.000 0.766 225 E HN 0.435 nan 8.360 nan 0.000 0.468 226 V N -0.731 119.157 119.914 -0.043 0.000 3.541 226 V HA 0.077 4.197 4.120 -0.000 0.000 0.267 226 V C 0.748 176.950 176.094 0.180 0.000 1.213 226 V CA 0.115 62.450 62.300 0.058 0.000 1.149 226 V CB -0.181 31.645 31.823 0.006 0.000 0.822 226 V HN 0.071 nan 8.190 nan 0.000 0.462 227 S N 0.047 115.807 115.700 0.099 0.000 2.549 227 S HA 0.537 5.007 4.470 -0.000 0.000 0.297 227 S C 0.697 175.371 174.600 0.122 0.000 1.115 227 S CA -0.500 57.797 58.200 0.161 0.000 1.059 227 S CB 2.275 65.524 63.200 0.081 0.000 1.046 227 S HN 0.216 nan 8.310 nan 0.000 0.506 228 L N 2.386 123.697 121.223 0.146 0.000 1.989 228 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 228 L C 2.452 179.300 176.870 -0.038 0.000 1.071 228 L CA 2.912 57.769 54.840 0.027 0.000 0.749 228 L CB -1.652 40.422 42.059 0.025 0.000 0.890 228 L HN 1.060 nan 8.230 nan 0.000 0.431 229 T N -3.745 110.807 114.554 -0.002 0.000 3.035 229 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 229 T C 1.683 176.368 174.700 -0.025 0.000 1.109 229 T CA 0.747 62.825 62.100 -0.038 0.000 1.119 229 T CB -0.580 68.279 68.868 -0.014 0.000 0.900 229 T HN 0.466 nan 8.240 nan 0.000 0.503 230 G N 0.289 109.090 108.800 0.001 0.000 2.744 230 G HA2 0.170 4.130 3.960 -0.000 0.000 0.211 230 G HA3 0.170 4.130 3.960 -0.000 0.000 0.211 230 G C 0.607 175.523 174.900 0.027 0.000 1.146 230 G CA -0.413 44.691 45.100 0.007 0.000 0.787 230 G HN 0.513 nan 8.290 nan 0.000 0.534 231 Q N 0.446 120.275 119.800 0.048 0.000 2.312 231 Q HA 0.266 4.606 4.340 -0.000 0.000 0.236 231 Q C -2.585 173.487 176.000 0.120 0.000 0.965 231 Q CA -1.863 54.008 55.803 0.114 0.000 0.894 231 Q CB 1.022 29.908 28.738 0.247 0.000 1.225 231 Q HN 0.020 nan 8.270 nan 0.000 0.478 232 P HA -0.004 nan 4.420 nan 0.000 0.282 232 P C -0.983 176.492 177.300 0.291 0.000 1.262 232 P CA -0.265 62.932 63.100 0.161 0.000 0.773 232 P CB 0.235 31.997 31.700 0.103 0.000 0.879 233 F N 5.287 125.263 119.950 0.043 0.000 2.590 233 F HA -0.054 4.473 4.527 -0.000 0.000 0.389 233 F C 1.475 177.344 175.800 0.114 0.000 1.049 233 F CA -0.519 57.515 58.000 0.056 0.000 1.199 233 F CB 0.095 39.078 39.000 -0.029 0.000 1.058 233 F HN 0.170 nan 8.300 nan 0.000 0.556 234 V N 4.724 124.617 119.914 -0.035 0.000 2.469 234 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 234 V C 1.875 177.661 176.094 -0.513 0.000 1.064 234 V CA 2.303 64.438 62.300 -0.276 0.000 1.066 234 V CB -1.035 30.636 31.823 -0.253 0.000 0.667 234 V HN 0.849 nan 8.190 nan 0.000 0.461 235 M N -0.079 118.871 119.600 -1.084 0.000 2.558 235 M HA 0.208 4.688 4.480 -0.000 0.000 0.255 235 M C 0.716 176.714 176.300 -0.503 0.000 1.113 235 M CA 0.935 55.727 55.300 -0.847 0.000 1.097 235 M CB 0.114 32.091 32.600 -1.039 0.000 1.426 235 M HN 0.458 nan 8.290 nan 0.000 0.488 236 E N -0.449 119.502 120.200 -0.414 0.000 2.777 236 E HA 0.212 4.562 4.350 -0.000 0.000 0.375 236 E C -2.344 174.268 176.600 0.020 0.000 1.093 236 E CA -1.510 54.844 56.400 -0.077 0.000 0.755 236 E CB 0.522 30.264 29.700 0.070 0.000 1.595 236 E HN -0.148 nan 8.360 nan 0.000 0.380 237 P HA -0.172 nan 4.420 nan 0.000 0.220 237 P C 0.997 178.322 177.300 0.042 0.000 1.144 237 P CA 1.483 64.596 63.100 0.022 0.000 0.800 237 P CB 0.221 31.916 31.700 -0.009 0.000 0.772 238 S N -1.392 114.331 115.700 0.038 0.000 2.603 238 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 238 S C 0.686 175.317 174.600 0.052 0.000 0.972 238 S CA 0.088 58.311 58.200 0.038 0.000 0.935 238 S CB -0.949 62.269 63.200 0.029 0.000 0.769 238 S HN 0.291 nan 8.310 nan 0.000 0.536 239 K N 0.336 120.785 120.400 0.080 0.000 2.477 239 K HA 0.512 4.832 4.320 -0.000 0.000 0.255 239 K C -0.638 176.017 176.600 0.092 0.000 0.952 239 K CA -0.776 55.558 56.287 0.078 0.000 0.826 239 K CB 1.413 33.965 32.500 0.087 0.000 1.331 239 K HN 0.057 nan 8.250 nan 0.000 0.437 240 T N -1.432 113.150 114.554 0.047 0.000 2.847 240 T HA 0.145 4.495 4.350 -0.000 0.000 0.279 240 T C 1.327 176.007 174.700 -0.035 0.000 0.984 240 T CA -0.859 61.255 62.100 0.024 0.000 0.988 240 T CB 1.174 70.044 68.868 0.003 0.000 1.040 240 T HN 0.326 nan 8.240 nan 0.000 0.528 241 V N 1.520 121.364 119.914 -0.116 0.000 2.626 241 V HA 0.020 4.140 4.120 -0.000 0.000 0.252 241 V C 2.767 178.753 176.094 -0.180 0.000 1.067 241 V CA 2.055 64.202 62.300 -0.255 0.000 1.081 241 V CB -1.460 30.124 31.823 -0.399 0.000 0.686 241 V HN 1.120 nan 8.190 nan 0.000 0.468 242 G N -0.733 108.006 108.800 -0.101 0.000 2.408 242 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 242 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 242 G C 1.488 176.356 174.900 -0.053 0.000 1.150 242 G CA 0.600 45.661 45.100 -0.065 0.000 0.776 242 G HN 0.534 nan 8.290 nan 0.000 0.542 243 Q N -0.560 119.214 119.800 -0.044 0.000 2.079 243 Q HA 0.007 4.347 4.340 -0.000 0.000 0.200 243 Q C 2.468 178.452 176.000 -0.026 0.000 0.974 243 Q CA 1.038 56.826 55.803 -0.024 0.000 0.840 243 Q CB -0.268 28.466 28.738 -0.006 0.000 0.898 243 Q HN 0.429 nan 8.270 nan 0.000 0.430 244 L N 0.586 121.766 121.223 -0.071 0.000 2.079 244 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 244 L C 1.885 178.759 176.870 0.007 0.000 1.081 244 L CA 1.557 56.350 54.840 -0.079 0.000 0.752 244 L CB -0.191 41.647 42.059 -0.368 0.000 0.896 244 L HN 0.190 nan 8.230 nan 0.000 0.433 245 L N -0.928 120.253 121.223 -0.071 0.000 2.072 245 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 245 L C 2.630 179.515 176.870 0.024 0.000 1.079 245 L CA 1.254 56.072 54.840 -0.037 0.000 0.752 245 L CB -0.594 41.423 42.059 -0.071 0.000 0.906 245 L HN 0.213 nan 8.230 nan 0.000 0.436 246 K N 0.588 120.989 120.400 0.002 0.000 2.032 246 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 246 K C 1.739 178.339 176.600 0.000 0.000 1.048 246 K CA 1.872 58.159 56.287 0.001 0.000 0.927 246 K CB -0.236 32.259 32.500 -0.009 0.000 0.712 246 K HN 0.500 nan 8.250 nan 0.000 0.441 247 E N -0.155 120.044 120.200 -0.002 0.000 2.515 247 E HA -0.161 4.189 4.350 -0.000 0.000 0.201 247 E C 0.610 177.104 176.600 -0.177 0.000 1.071 247 E CA 1.108 57.468 56.400 -0.068 0.000 0.880 247 E CB -0.077 29.579 29.700 -0.073 0.000 0.828 247 E HN 0.480 nan 8.360 nan 0.000 0.540 248 H N -0.115 118.927 119.070 -0.047 0.000 3.058 248 H HA 0.238 4.794 4.556 -0.000 0.000 0.266 248 H C -0.473 174.832 175.328 -0.039 0.000 1.135 248 H CA -0.036 55.985 56.048 -0.045 0.000 1.174 248 H CB 0.621 30.345 29.762 -0.063 0.000 1.581 248 H HN 0.157 nan 8.280 nan 0.000 0.553 249 N N 0.001 118.734 118.700 0.055 0.000 2.721 249 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 249 N C -0.671 174.857 175.510 0.030 0.000 1.072 249 N CA 0.470 53.535 53.050 0.025 0.000 0.710 249 N CB -0.650 37.842 38.487 0.009 0.000 0.993 249 N HN 0.428 nan 8.380 nan 0.000 0.547 250 A N -0.069 122.773 122.820 0.036 0.000 2.313 250 A HA 0.801 5.121 4.320 -0.000 0.000 0.323 250 A C -0.124 177.454 177.584 -0.010 0.000 1.133 250 A CA -0.395 51.646 52.037 0.007 0.000 0.847 250 A CB 1.663 20.654 19.000 -0.016 0.000 1.308 250 A HN 0.264 nan 8.150 nan 0.000 0.475 251 E N -0.268 119.922 120.200 -0.017 0.000 2.366 251 E HA 0.550 4.900 4.350 -0.000 0.000 0.278 251 E C -2.001 174.594 176.600 -0.009 0.000 0.923 251 E CA -0.568 55.825 56.400 -0.012 0.000 0.761 251 E CB 2.284 31.982 29.700 -0.004 0.000 1.231 251 E HN 0.409 nan 8.360 nan 0.000 0.443 252 V N 2.878 122.795 119.914 0.005 0.000 2.398 252 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 252 V C 0.586 176.702 176.094 0.037 0.000 1.026 252 V CA -0.221 62.098 62.300 0.032 0.000 0.868 252 V CB 1.557 33.421 31.823 0.068 0.000 0.982 252 V HN 0.902 nan 8.190 nan 0.000 0.443 253 T N 2.983 117.552 114.554 0.025 0.000 3.037 253 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 253 T C 0.547 175.231 174.700 -0.027 0.000 1.073 253 T CA 0.891 62.991 62.100 0.000 0.000 1.091 253 T CB 0.394 69.257 68.868 -0.007 0.000 0.935 253 T HN 0.970 nan 8.240 nan 0.000 0.488 254 G N 1.013 109.806 108.800 -0.012 0.000 2.368 254 G HA2 0.488 4.448 3.960 -0.000 0.000 0.293 254 G HA3 0.488 4.448 3.960 -0.000 0.000 0.293 254 G C -2.192 172.706 174.900 -0.004 0.000 1.467 254 G CA -0.857 44.171 45.100 -0.119 0.000 0.804 254 G HN 0.244 nan 8.290 nan 0.000 0.535 255 F N -1.421 118.514 119.950 -0.025 0.000 2.703 255 F HA 0.841 5.368 4.527 0.000 0.000 0.308 255 F C -1.538 174.249 175.800 -0.022 0.000 1.126 255 F CA -1.778 56.211 58.000 -0.020 0.000 0.959 255 F CB 1.063 40.067 39.000 0.006 0.000 1.297 255 F HN 0.544 nan 8.300 nan 0.000 0.441 256 I N 2.420 123.136 120.570 0.244 0.000 2.569 256 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 256 I C -1.055 175.183 176.117 0.202 0.000 1.088 256 I CA -0.775 60.624 61.300 0.164 0.000 1.047 256 I CB 2.504 40.483 38.000 -0.035 0.000 1.237 256 I HN 0.819 nan 8.210 nan 0.000 0.421 257 R N 5.323 125.999 120.500 0.294 0.000 2.513 257 R HA 0.616 4.956 4.340 -0.000 0.000 0.301 257 R C -2.056 174.517 176.300 0.455 0.000 0.968 257 R CA -0.406 55.855 56.100 0.269 0.000 0.872 257 R CB 1.451 31.874 30.300 0.204 0.000 1.177 257 R HN 0.344 nan 8.270 nan 0.000 0.444 258 F N 1.681 121.659 119.950 0.046 0.000 2.508 258 F HA 0.456 4.983 4.527 -0.000 0.000 0.325 258 F C -0.045 175.772 175.800 0.028 0.000 1.090 258 F CA -1.089 56.929 58.000 0.030 0.000 0.945 258 F CB 2.129 41.141 39.000 0.019 0.000 1.156 258 F HN 0.531 nan 8.300 nan 0.000 0.463 259 E N 1.692 121.985 120.200 0.156 0.000 2.275 259 E HA 0.505 4.855 4.350 -0.000 0.000 0.270 259 E C -1.548 175.083 176.600 0.051 0.000 0.882 259 E CA -0.689 55.767 56.400 0.094 0.000 0.758 259 E CB 2.211 31.945 29.700 0.058 0.000 1.195 259 E HN 0.346 nan 8.360 nan 0.000 0.419 260 V N 3.834 123.783 119.914 0.058 0.000 2.644 260 V HA 0.143 4.263 4.120 -0.000 0.000 0.305 260 V C 1.550 177.650 176.094 0.010 0.000 1.053 260 V CA 1.836 64.159 62.300 0.039 0.000 1.186 260 V CB 0.557 32.405 31.823 0.041 0.000 0.895 260 V HN 1.100 nan 8.190 nan 0.000 0.490 261 G N 3.110 111.909 108.800 -0.001 0.000 2.212 261 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.266 261 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.266 261 G C 0.125 175.010 174.900 -0.024 0.000 0.978 261 G CA 0.311 45.404 45.100 -0.012 0.000 0.632 261 G HN 0.762 nan 8.290 nan 0.000 0.537 262 E N 0.332 120.511 120.200 -0.036 0.000 2.652 262 E HA 0.332 4.682 4.350 -0.000 0.000 0.255 262 E C 1.419 177.989 176.600 -0.050 0.000 0.952 262 E CA 1.037 57.410 56.400 -0.044 0.000 0.947 262 E CB -0.094 29.565 29.700 -0.069 0.000 0.912 262 E HN 1.482 nan 8.360 nan 0.000 0.489 263 G N 3.459 112.239 108.800 -0.034 0.000 2.143 263 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.249 263 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.249 263 G C 0.122 175.009 174.900 -0.023 0.000 0.981 263 G CA -0.034 45.048 45.100 -0.030 0.000 0.665 263 G HN 0.492 nan 8.290 nan 0.000 0.528 264 I N 0.847 121.406 120.570 -0.019 0.000 2.474 264 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 264 I C 1.741 177.852 176.117 -0.009 0.000 1.005 264 I CA -0.637 60.656 61.300 -0.013 0.000 1.113 264 I CB 1.508 39.501 38.000 -0.011 0.000 1.289 264 I HN 0.315 nan 8.210 nan 0.000 0.436 265 E N 5.857 126.054 120.200 -0.006 0.000 2.196 265 E HA -0.304 4.046 4.350 -0.000 0.000 0.222 265 E C -0.276 176.322 176.600 -0.004 0.000 1.072 265 E CA 1.495 57.893 56.400 -0.003 0.000 0.902 265 E CB -0.335 29.364 29.700 -0.001 0.000 0.780 265 E HN 0.560 nan 8.360 nan 0.000 0.467 266 K N 0.124 120.521 120.400 -0.005 0.000 3.239 266 K HA -0.149 4.171 4.320 -0.000 0.000 0.270 266 K C 1.369 177.968 176.600 -0.003 0.000 1.083 266 K CA 0.820 57.103 56.287 -0.006 0.000 0.782 266 K CB -2.712 29.784 32.500 -0.007 0.000 1.290 266 K HN 0.436 nan 8.250 nan 0.000 0.474 267 V N -1.853 118.061 119.914 -0.001 0.000 2.233 267 V HA -0.307 3.813 4.120 -0.000 0.000 0.256 267 V C 0.770 176.868 176.094 0.006 0.000 1.069 267 V CA 1.841 64.143 62.300 0.003 0.000 1.054 267 V CB -0.743 31.083 31.823 0.006 0.000 0.664 267 V HN 0.690 nan 8.190 nan 0.000 0.453 268 E N 0.093 120.297 120.200 0.006 0.000 7.552 268 E HA -0.071 4.279 4.350 -0.000 0.000 0.415 268 E C -0.201 176.411 176.600 0.020 0.000 0.495 268 E CA 0.543 56.949 56.400 0.010 0.000 0.933 268 E CB -0.990 28.715 29.700 0.009 0.000 0.951 268 E HN 1.011 nan 8.360 nan 0.000 0.262 269 T N -0.105 114.466 114.554 0.029 0.000 2.912 269 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 269 T C -0.667 174.073 174.700 0.067 0.000 1.030 269 T CA -1.011 61.118 62.100 0.048 0.000 1.020 269 T CB 2.107 71.010 68.868 0.058 0.000 1.056 269 T HN 0.319 nan 8.240 nan 0.000 0.480 270 D N 1.153 121.599 120.400 0.076 0.000 2.472 270 D HA 0.293 4.933 4.640 -0.000 0.000 0.234 270 D C 0.450 176.830 176.300 0.133 0.000 1.088 270 D CA -1.212 52.841 54.000 0.088 0.000 0.882 270 D CB 0.360 41.187 40.800 0.046 0.000 1.037 270 D HN 0.388 nan 8.370 nan 0.000 0.520 271 F N 4.096 124.048 119.950 0.004 0.000 2.043 271 F HA -0.212 4.314 4.527 -0.000 0.000 0.297 271 F C 2.029 177.832 175.800 0.003 0.000 1.121 271 F CA 2.147 60.149 58.000 0.005 0.000 1.199 271 F CB -0.630 38.374 39.000 0.007 0.000 0.968 271 F HN 0.417 nan 8.300 nan 0.000 0.478 272 A N 0.406 123.160 122.820 -0.110 0.000 1.903 272 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 272 A C 2.466 179.945 177.584 -0.174 0.000 1.191 272 A CA 2.712 54.617 52.037 -0.219 0.000 0.638 272 A CB -1.717 17.242 19.000 -0.068 0.000 0.823 272 A HN 0.614 nan 8.150 nan 0.000 0.451 273 A N -0.536 122.236 122.820 -0.081 0.000 1.902 273 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 273 A C 1.924 179.465 177.584 -0.072 0.000 1.181 273 A CA 1.687 53.689 52.037 -0.058 0.000 0.623 273 A CB -0.560 18.428 19.000 -0.020 0.000 0.818 273 A HN 0.665 nan 8.150 nan 0.000 0.443 274 E N -0.380 119.778 120.200 -0.070 0.000 2.110 274 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 274 E C 1.990 178.522 176.600 -0.114 0.000 0.988 274 E CA 1.238 57.605 56.400 -0.055 0.000 0.804 274 E CB -0.268 29.440 29.700 0.014 0.000 0.745 274 E HN 0.418 nan 8.360 nan 0.000 0.458 275 V N 1.467 121.235 119.914 -0.244 0.000 2.261 275 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 275 V C 2.375 178.377 176.094 -0.154 0.000 1.047 275 V CA 1.907 64.048 62.300 -0.265 0.000 1.015 275 V CB -0.780 30.769 31.823 -0.457 0.000 0.642 275 V HN 0.323 nan 8.190 nan 0.000 0.446 276 A N 0.108 122.845 122.820 -0.139 0.000 1.940 276 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 276 A C 2.381 179.929 177.584 -0.061 0.000 1.176 276 A CA 2.106 54.090 52.037 -0.087 0.000 0.631 276 A CB -0.826 18.129 19.000 -0.074 0.000 0.814 276 A HN 0.615 nan 8.150 nan 0.000 0.446 277 A N -0.992 121.794 122.820 -0.056 0.000 2.070 277 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 277 A C 2.111 179.676 177.584 -0.032 0.000 1.159 277 A CA 1.699 53.714 52.037 -0.036 0.000 0.656 277 A CB -0.477 18.506 19.000 -0.028 0.000 0.800 277 A HN 0.569 nan 8.150 nan 0.000 0.453 278 M N -0.970 118.605 119.600 -0.042 0.000 2.516 278 M HA 0.066 4.546 4.480 -0.000 0.000 0.259 278 M C 0.352 176.633 176.300 -0.033 0.000 1.146 278 M CA 0.227 55.508 55.300 -0.033 0.000 1.122 278 M CB 0.262 32.842 32.600 -0.032 0.000 1.341 278 M HN 0.152 nan 8.290 nan 0.000 0.478 279 S N 2.032 117.706 115.700 -0.042 0.000 4.120 279 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 279 S C 0.792 175.375 174.600 -0.027 0.000 1.347 279 S CA -0.040 58.138 58.200 -0.036 0.000 0.889 279 S CB -0.108 63.065 63.200 -0.045 0.000 1.585 279 S HN 0.268 nan 8.310 nan 0.000 0.447 280 K N 1.795 122.182 120.400 -0.021 0.000 2.103 280 K HA 0.072 4.392 4.320 -0.000 0.000 0.215 280 K C 1.567 178.159 176.600 -0.014 0.000 1.027 280 K CA 0.472 56.749 56.287 -0.017 0.000 0.953 280 K CB -0.080 32.412 32.500 -0.014 0.000 0.904 280 K HN 0.419 nan 8.250 nan 0.000 0.454 281 Q N 0.659 120.452 119.800 -0.012 0.000 2.461 281 Q HA 0.067 4.407 4.340 -0.000 0.000 0.519 281 Q C 1.095 177.089 176.000 -0.010 0.000 1.052 281 Q CA -0.225 55.572 55.803 -0.010 0.000 0.623 281 Q CB -0.289 28.444 28.738 -0.008 0.000 4.186 281 Q HN 0.132 nan 8.270 nan 0.000 0.313 282 S N 0.000 115.695 115.700 -0.008 0.000 2.498 282 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 282 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 282 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517