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 2vun_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKTIIKNIGK IVSGDIKSPV LQADTIVVED GLIAAIGGEE LMKDAGDATI DATA SEQUENCE IDAAGSTVTP GLLDTHVHVS GGDYAPRQKT MDFISSALHG GVTTMISAGS DATA SEQUENCE PHFPGRPKDA AGTKALAITL SKSYYNARPA GVKVHGGAVI LEKGLTEEDF DATA SEQUENCE IEMKKEGVWI VGEVGLGTIK NPEDAAPMVE WAHKHGFKVQ MHTGGTSIPG DATA SEQUENCE SSTVTADDVI KTKPDVVSHI NGGPTAISVQ EVDRIMDETD FAMEIVQCGN DATA SEQUENCE PKIADYVARR AAEKGQLGRV IFGNDAPSGT GLIPLGILRN MCQIASMSDI DATA SEQUENCE DPEVAVCMAT GNSTAVYGLN TGVIAPGKEA DLIIMDTPLG SVAEDAMGAI DATA SEQUENCE AAGDIPGISV VLIDGEAVVT KSRNTPPAKR AAKIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 K N 1.609 122.009 120.400 0.001 0.000 2.468 3 K HA 0.753 5.073 4.320 -0.000 0.000 0.252 3 K C -1.473 175.128 176.600 0.001 0.000 0.932 3 K CA -0.362 55.925 56.287 0.001 0.000 0.794 3 K CB 1.789 34.290 32.500 0.000 0.000 1.241 3 K HN 0.582 nan 8.250 nan 0.000 0.428 4 T N 3.968 118.522 114.554 0.001 0.000 2.886 4 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 4 T C -0.724 173.978 174.700 0.002 0.000 1.012 4 T CA -0.592 61.508 62.100 0.002 0.000 0.982 4 T CB 0.778 69.647 68.868 0.001 0.000 1.018 4 T HN 0.428 nan 8.240 nan 0.000 0.451 5 I N 3.298 123.869 120.570 0.002 0.000 2.436 5 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 5 I C -0.551 175.568 176.117 0.003 0.000 1.010 5 I CA -0.851 60.451 61.300 0.002 0.000 1.098 5 I CB 1.709 39.710 38.000 0.002 0.000 1.266 5 I HN 0.471 nan 8.210 nan 0.000 0.434 6 I N 7.170 127.742 120.570 0.003 0.000 2.307 6 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 6 I C 0.075 176.194 176.117 0.004 0.000 1.021 6 I CA -0.465 60.837 61.300 0.003 0.000 1.224 6 I CB 0.668 38.670 38.000 0.004 0.000 1.376 6 I HN 0.613 nan 8.210 nan 0.000 0.470 7 K N 4.140 124.543 120.400 0.004 0.000 2.258 7 K HA 0.523 4.843 4.320 -0.000 0.000 0.236 7 K C 0.259 176.861 176.600 0.004 0.000 1.008 7 K CA -0.941 55.349 56.287 0.004 0.000 0.869 7 K CB 0.814 33.316 32.500 0.003 0.000 1.171 7 K HN 0.336 nan 8.250 nan 0.000 0.447 8 N N -0.085 118.618 118.700 0.004 0.000 2.758 8 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 8 N C -1.422 174.091 175.510 0.005 0.000 1.076 8 N CA 0.412 53.465 53.050 0.005 0.000 0.696 8 N CB -1.344 37.146 38.487 0.004 0.000 0.979 8 N HN 0.671 nan 8.380 nan 0.000 0.550 9 I N -0.524 120.050 120.570 0.005 0.000 2.416 9 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 9 I C 1.909 178.030 176.117 0.006 0.000 1.051 9 I CA 0.150 61.454 61.300 0.006 0.000 1.375 9 I CB 1.166 39.169 38.000 0.006 0.000 1.407 9 I HN 0.301 nan 8.210 nan 0.000 0.516 10 G N 5.521 114.325 108.800 0.007 0.000 2.408 10 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 10 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 10 G C 0.552 175.456 174.900 0.008 0.000 1.156 10 G CA 0.366 45.470 45.100 0.007 0.000 0.793 10 G HN 0.557 nan 8.290 nan 0.000 0.535 11 K N -0.371 120.035 120.400 0.009 0.000 2.543 11 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 11 K C -1.704 174.902 176.600 0.011 0.000 0.934 11 K CA -0.718 55.575 56.287 0.010 0.000 0.810 11 K CB 1.732 34.238 32.500 0.011 0.000 1.315 11 K HN -0.034 nan 8.250 nan 0.000 0.433 12 I N 4.304 124.880 120.570 0.010 0.000 2.355 12 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 12 I C -0.595 175.530 176.117 0.013 0.000 0.999 12 I CA -1.145 60.162 61.300 0.011 0.000 1.163 12 I CB 1.818 39.824 38.000 0.009 0.000 1.316 12 I HN 0.216 nan 8.210 nan 0.000 0.454 13 V N 5.552 125.475 119.914 0.016 0.000 2.370 13 V HA 0.112 4.232 4.120 -0.000 0.000 0.279 13 V C 1.069 177.174 176.094 0.019 0.000 1.029 13 V CA -0.185 62.126 62.300 0.018 0.000 0.870 13 V CB 1.431 33.268 31.823 0.023 0.000 0.984 13 V HN 0.949 nan 8.190 nan 0.000 0.451 14 S N 3.181 118.890 115.700 0.016 0.000 2.414 14 S HA 0.110 4.580 4.470 -0.000 0.000 0.227 14 S C 1.662 176.273 174.600 0.018 0.000 1.022 14 S CA 0.887 59.096 58.200 0.015 0.000 0.958 14 S CB -0.003 63.203 63.200 0.011 0.000 0.797 14 S HN 1.903 nan 8.310 nan 0.000 0.493 15 G N 0.932 109.744 108.800 0.020 0.000 2.176 15 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 15 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 15 G C -0.250 174.658 174.900 0.014 0.000 0.979 15 G CA 0.253 45.366 45.100 0.022 0.000 0.641 15 G HN 0.684 nan 8.290 nan 0.000 0.530 16 D N 0.062 120.468 120.400 0.010 0.000 2.412 16 D HA 0.456 5.096 4.640 -0.000 0.000 0.224 16 D C 1.465 177.765 176.300 0.000 0.000 1.093 16 D CA -0.686 53.317 54.000 0.005 0.000 0.850 16 D CB 0.498 41.301 40.800 0.005 0.000 1.046 16 D HN 0.114 nan 8.370 nan 0.000 0.507 17 I N 3.604 124.171 120.570 -0.005 0.000 2.530 17 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 17 I C 1.704 177.816 176.117 -0.008 0.000 1.179 17 I CA 1.049 62.343 61.300 -0.009 0.000 1.440 17 I CB 0.267 38.255 38.000 -0.019 0.000 1.087 17 I HN 0.319 nan 8.210 nan 0.000 0.440 18 K N -0.060 120.336 120.400 -0.007 0.000 2.148 18 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 18 K C 0.314 176.911 176.600 -0.004 0.000 1.050 18 K CA 0.919 57.202 56.287 -0.006 0.000 0.942 18 K CB 0.029 32.526 32.500 -0.006 0.000 0.724 18 K HN 0.197 nan 8.250 nan 0.000 0.446 19 S N 0.591 116.290 115.700 -0.001 0.000 2.413 19 S HA 0.195 4.665 4.470 -0.000 0.000 0.170 19 S C -2.474 172.128 174.600 0.003 0.000 1.294 19 S CA -0.857 57.343 58.200 0.000 0.000 1.201 19 S CB 1.665 64.865 63.200 0.001 0.000 1.328 19 S HN -0.053 nan 8.310 nan 0.000 0.418 20 P HA 0.018 nan 4.420 nan 0.000 0.223 20 P C -0.046 177.260 177.300 0.010 0.000 1.151 20 P CA 0.715 63.820 63.100 0.007 0.000 0.787 20 P CB 0.211 31.916 31.700 0.008 0.000 0.788 21 V N 0.444 120.363 119.914 0.008 0.000 2.604 21 V HA 0.287 4.407 4.120 -0.000 0.000 0.305 21 V C -0.165 175.933 176.094 0.007 0.000 1.043 21 V CA -0.783 61.523 62.300 0.008 0.000 0.888 21 V CB 2.220 34.048 31.823 0.008 0.000 0.995 21 V HN -0.156 nan 8.190 nan 0.000 0.429 22 L N 4.215 125.443 121.223 0.007 0.000 2.296 22 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 22 L C -0.034 176.839 176.870 0.006 0.000 1.023 22 L CA -0.672 54.172 54.840 0.006 0.000 0.812 22 L CB 1.647 43.709 42.059 0.006 0.000 1.223 22 L HN 0.554 nan 8.230 nan 0.000 0.421 23 Q N 3.898 123.701 119.800 0.004 0.000 2.837 23 Q HA 0.502 4.842 4.340 -0.000 0.000 0.235 23 Q C -0.280 175.722 176.000 0.004 0.000 1.348 23 Q CA -0.049 55.756 55.803 0.004 0.000 0.990 23 Q CB 0.877 29.617 28.738 0.003 0.000 1.570 23 Q HN 0.685 nan 8.270 nan 0.000 0.575 24 A N 1.317 124.140 122.820 0.004 0.000 2.599 24 A HA 0.582 4.902 4.320 -0.000 0.000 0.290 24 A C -0.774 176.813 177.584 0.005 0.000 1.101 24 A CA -0.678 51.361 52.037 0.004 0.000 0.674 24 A CB 1.196 20.198 19.000 0.004 0.000 1.277 24 A HN 0.410 nan 8.150 nan 0.000 0.419 25 D N -1.322 119.080 120.400 0.004 0.000 2.525 25 D HA 0.287 4.927 4.640 -0.000 0.000 0.231 25 D C -0.150 176.153 176.300 0.004 0.000 1.216 25 D CA 0.414 54.417 54.000 0.005 0.000 0.813 25 D CB 0.602 41.404 40.800 0.004 0.000 1.108 25 D HN 0.341 nan 8.370 nan 0.000 0.524 26 T N 0.437 114.994 114.554 0.004 0.000 2.952 26 T HA 0.593 4.943 4.350 -0.000 0.000 0.305 26 T C -0.670 174.032 174.700 0.004 0.000 1.064 26 T CA -0.507 61.595 62.100 0.004 0.000 1.008 26 T CB 1.935 70.805 68.868 0.003 0.000 1.078 26 T HN 0.024 nan 8.240 nan 0.000 0.459 27 I N 2.147 122.719 120.570 0.004 0.000 2.498 27 I HA 0.539 4.709 4.170 -0.000 0.000 0.290 27 I C -0.768 175.351 176.117 0.003 0.000 1.032 27 I CA -1.194 60.108 61.300 0.004 0.000 1.073 27 I CB 2.210 40.213 38.000 0.005 0.000 1.251 27 I HN 0.289 nan 8.210 nan 0.000 0.426 28 V N 6.739 126.655 119.914 0.003 0.000 2.398 28 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 28 V C -0.143 175.952 176.094 0.002 0.000 1.026 28 V CA -0.691 61.610 62.300 0.002 0.000 0.868 28 V CB 1.963 33.786 31.823 0.002 0.000 0.982 28 V HN 0.389 nan 8.190 nan 0.000 0.443 29 V N 4.724 124.639 119.914 0.002 0.000 2.417 29 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 29 V C -0.226 175.868 176.094 0.001 0.000 1.024 29 V CA -0.496 61.806 62.300 0.002 0.000 0.861 29 V CB 1.736 33.561 31.823 0.002 0.000 0.985 29 V HN 0.950 nan 8.190 nan 0.000 0.436 30 E N 3.087 123.288 120.200 0.000 0.000 2.246 30 E HA 0.350 4.700 4.350 -0.000 0.000 0.266 30 E C -1.012 175.587 176.600 -0.001 0.000 0.880 30 E CA -0.650 55.750 56.400 -0.000 0.000 0.762 30 E CB 1.450 31.149 29.700 -0.001 0.000 1.180 30 E HN 0.726 nan 8.360 nan 0.000 0.416 31 D N 2.569 122.968 120.400 -0.001 0.000 2.686 31 D HA -0.220 4.420 4.640 -0.000 0.000 0.235 31 D C 0.837 177.136 176.300 -0.002 0.000 1.160 31 D CA 1.628 55.627 54.000 -0.002 0.000 0.645 31 D CB -1.045 39.753 40.800 -0.003 0.000 1.039 31 D HN 1.032 nan 8.370 nan 0.000 0.423 32 G N -1.361 107.439 108.800 0.000 0.000 2.184 32 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 32 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 32 G C 0.320 175.221 174.900 0.002 0.000 0.975 32 G CA 0.652 45.753 45.100 0.001 0.000 0.642 32 G HN 0.502 nan 8.290 nan 0.000 0.536 33 L N 0.175 121.399 121.223 0.001 0.000 2.333 33 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 33 L C 0.801 177.672 176.870 0.002 0.000 1.010 33 L CA -1.470 53.371 54.840 0.001 0.000 0.818 33 L CB 1.781 43.839 42.059 -0.001 0.000 1.306 33 L HN -0.013 nan 8.230 nan 0.000 0.430 34 I N 1.349 121.921 120.570 0.003 0.000 2.533 34 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 34 I C 0.875 176.993 176.117 0.002 0.000 1.109 34 I CA 0.401 61.703 61.300 0.003 0.000 1.412 34 I CB 1.338 39.341 38.000 0.005 0.000 1.396 34 I HN 0.827 nan 8.210 nan 0.000 0.543 35 A N 5.425 128.246 122.820 0.001 0.000 1.984 35 A HA 0.717 5.037 4.320 -0.000 0.000 0.203 35 A C 0.767 178.351 177.584 0.000 0.000 1.292 35 A CA 0.607 52.644 52.037 0.000 0.000 0.782 35 A CB 0.342 19.342 19.000 -0.000 0.000 0.924 35 A HN 0.726 nan 8.150 nan 0.000 0.475 36 A N -0.512 122.309 122.820 0.001 0.000 2.520 36 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 36 A C -1.410 176.175 177.584 0.002 0.000 1.051 36 A CA -0.336 51.702 52.037 0.001 0.000 0.690 36 A CB 0.835 19.836 19.000 0.001 0.000 1.281 36 A HN 0.272 nan 8.150 nan 0.000 0.402 37 I N 1.686 122.257 120.570 0.002 0.000 2.447 37 I HA 0.720 4.890 4.170 -0.000 0.000 0.287 37 I C 0.625 176.744 176.117 0.003 0.000 1.023 37 I CA 0.003 61.304 61.300 0.003 0.000 1.083 37 I CB 2.159 40.161 38.000 0.004 0.000 1.245 37 I HN 1.039 nan 8.210 nan 0.000 0.434 38 G N 3.488 112.289 108.800 0.003 0.000 2.435 38 G HA2 0.532 4.492 3.960 -0.000 0.000 0.228 38 G HA3 0.532 4.492 3.960 -0.000 0.000 0.228 38 G C -0.756 174.145 174.900 0.003 0.000 1.198 38 G CA -0.001 45.101 45.100 0.002 0.000 0.948 38 G HN 0.752 nan 8.290 nan 0.000 0.487 39 G N -1.133 107.668 108.800 0.002 0.000 2.531 39 G HA2 0.500 4.460 3.960 -0.000 0.000 0.281 39 G HA3 0.500 4.460 3.960 -0.000 0.000 0.281 39 G C 0.494 175.395 174.900 0.002 0.000 1.382 39 G CA 0.190 45.291 45.100 0.002 0.000 1.045 39 G HN 0.542 nan 8.290 nan 0.000 0.533 40 E N 0.437 120.638 120.200 0.002 0.000 2.409 40 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 40 E C 2.135 178.736 176.600 0.002 0.000 1.024 40 E CA 0.775 57.176 56.400 0.002 0.000 0.861 40 E CB 0.143 29.844 29.700 0.002 0.000 0.788 40 E HN 0.682 nan 8.360 nan 0.000 0.521 41 E N 1.384 121.585 120.200 0.002 0.000 2.265 41 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 41 E C 1.801 178.402 176.600 0.001 0.000 0.996 41 E CA 0.794 57.194 56.400 0.001 0.000 0.832 41 E CB -0.368 29.332 29.700 0.001 0.000 0.756 41 E HN 0.372 nan 8.360 nan 0.000 0.491 42 L N -0.027 121.196 121.223 0.001 0.000 2.478 42 L HA 0.036 4.376 4.340 -0.000 0.000 0.223 42 L C 2.443 179.313 176.870 0.001 0.000 1.140 42 L CA 0.265 55.106 54.840 0.001 0.000 0.842 42 L CB -0.331 41.729 42.059 0.002 0.000 0.953 42 L HN 0.046 nan 8.230 nan 0.000 0.452 43 M N -0.245 119.356 119.600 0.002 0.000 2.562 43 M HA -0.012 4.468 4.480 -0.000 0.000 0.257 43 M C 0.670 176.970 176.300 0.001 0.000 1.099 43 M CA 0.765 56.066 55.300 0.002 0.000 1.099 43 M CB -0.600 32.002 32.600 0.002 0.000 1.427 43 M HN 0.079 nan 8.290 nan 0.000 0.489 44 K N 1.772 122.172 120.400 0.001 0.000 2.451 44 K HA -0.037 4.283 4.320 -0.000 0.000 0.280 44 K C -0.062 176.538 176.600 0.001 0.000 1.020 44 K CA 0.061 56.348 56.287 0.001 0.000 1.008 44 K CB 0.209 32.709 32.500 0.001 0.000 0.917 44 K HN 0.112 nan 8.250 nan 0.000 0.478 45 D N 1.612 122.012 120.400 0.001 0.000 2.737 45 D HA -0.208 4.432 4.640 -0.000 0.000 0.238 45 D C 0.658 176.958 176.300 0.001 0.000 1.157 45 D CA 0.898 54.899 54.000 0.001 0.000 0.694 45 D CB -0.684 40.116 40.800 0.000 0.000 1.021 45 D HN 0.735 nan 8.370 nan 0.000 0.420 46 A N 0.328 123.149 122.820 0.001 0.000 1.898 46 A HA 0.289 4.609 4.320 -0.000 0.000 0.216 46 A C 1.928 179.513 177.584 0.001 0.000 1.181 46 A CA 2.476 54.513 52.037 0.001 0.000 0.620 46 A CB -0.328 18.673 19.000 0.001 0.000 0.819 46 A HN 1.291 nan 8.150 nan 0.000 0.442 47 G N -0.583 108.217 108.800 0.001 0.000 2.536 47 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 47 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 47 G C 0.057 174.958 174.900 0.001 0.000 1.152 47 G CA 0.397 45.498 45.100 0.001 0.000 0.970 47 G HN 0.365 nan 8.290 nan 0.000 0.549 48 D N 2.348 122.748 120.400 0.001 0.000 2.370 48 D HA 0.480 5.120 4.640 -0.000 0.000 0.230 48 D C 1.240 177.541 176.300 0.001 0.000 1.143 48 D CA 0.806 54.807 54.000 0.001 0.000 0.834 48 D CB -0.150 40.651 40.800 0.001 0.000 0.944 48 D HN 0.857 nan 8.370 nan 0.000 0.504 49 A N 0.572 123.393 122.820 0.001 0.000 2.511 49 A HA 0.217 4.537 4.320 -0.000 0.000 0.242 49 A C 0.755 178.340 177.584 0.002 0.000 1.069 49 A CA 0.046 52.084 52.037 0.001 0.000 0.763 49 A CB 0.162 19.163 19.000 0.001 0.000 1.001 49 A HN 0.024 nan 8.150 nan 0.000 0.498 50 T N 3.919 118.474 114.554 0.002 0.000 2.853 50 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 50 T C 0.248 174.949 174.700 0.002 0.000 0.978 50 T CA 0.332 62.433 62.100 0.002 0.000 1.152 50 T CB -0.109 68.760 68.868 0.002 0.000 0.914 50 T HN 0.352 nan 8.240 nan 0.000 0.539 51 I N 4.521 125.092 120.570 0.002 0.000 2.354 51 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 51 I C 0.143 176.262 176.117 0.003 0.000 0.989 51 I CA -0.719 60.583 61.300 0.003 0.000 1.188 51 I CB 1.310 39.311 38.000 0.003 0.000 1.342 51 I HN 0.567 nan 8.210 nan 0.000 0.457 52 I N 4.780 125.352 120.570 0.003 0.000 2.382 52 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 52 I C -0.227 175.892 176.117 0.003 0.000 1.002 52 I CA -0.616 60.686 61.300 0.003 0.000 1.135 52 I CB 1.901 39.902 38.000 0.002 0.000 1.288 52 I HN 0.417 nan 8.210 nan 0.000 0.448 53 D N 5.553 125.956 120.400 0.004 0.000 2.365 53 D HA 0.289 4.929 4.640 -0.000 0.000 0.237 53 D C 0.859 177.161 176.300 0.005 0.000 1.190 53 D CA -0.160 53.843 54.000 0.004 0.000 0.867 53 D CB 1.789 42.592 40.800 0.004 0.000 1.050 53 D HN 0.652 nan 8.370 nan 0.000 0.491 54 A N 3.846 126.669 122.820 0.005 0.000 2.209 54 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 54 A C 1.562 179.150 177.584 0.006 0.000 1.158 54 A CA 0.889 52.929 52.037 0.005 0.000 0.742 54 A CB -0.522 18.481 19.000 0.006 0.000 0.790 54 A HN 1.240 nan 8.150 nan 0.000 0.472 55 A N -2.538 120.285 122.820 0.006 0.000 2.799 55 A HA 0.120 4.440 4.320 -0.000 0.000 0.287 55 A C 1.957 179.545 177.584 0.006 0.000 1.484 55 A CA 1.458 53.498 52.037 0.006 0.000 0.813 55 A CB -2.018 16.986 19.000 0.006 0.000 1.009 55 A HN 2.509 nan 8.150 nan 0.000 0.545 56 G N -2.426 106.378 108.800 0.006 0.000 2.159 56 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.256 56 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.256 56 G C 0.916 175.820 174.900 0.007 0.000 0.977 56 G CA 1.576 46.680 45.100 0.006 0.000 0.652 56 G HN 2.542 nan 8.290 nan 0.000 0.531 57 S N -0.982 114.723 115.700 0.008 0.000 2.566 57 S HA 0.795 5.265 4.470 -0.000 0.000 0.277 57 S C 0.252 174.858 174.600 0.009 0.000 1.150 57 S CA 0.466 58.672 58.200 0.009 0.000 1.032 57 S CB 1.406 64.611 63.200 0.009 0.000 1.157 57 S HN 0.594 nan 8.310 nan 0.000 0.507 58 T N 0.784 115.344 114.554 0.011 0.000 2.855 58 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 58 T C -0.885 173.822 174.700 0.012 0.000 1.007 58 T CA -0.564 61.543 62.100 0.012 0.000 1.009 58 T CB 1.343 70.220 68.868 0.015 0.000 0.983 58 T HN 0.489 nan 8.240 nan 0.000 0.455 59 V N 3.728 123.649 119.914 0.012 0.000 2.417 59 V HA 0.697 4.817 4.120 -0.000 0.000 0.291 59 V C 0.517 176.620 176.094 0.016 0.000 1.024 59 V CA -0.710 61.597 62.300 0.012 0.000 0.861 59 V CB 1.544 33.373 31.823 0.010 0.000 0.985 59 V HN 1.146 nan 8.190 nan 0.000 0.436 60 T N 3.471 118.036 114.554 0.018 0.000 2.907 60 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 60 T C -3.061 171.653 174.700 0.024 0.000 1.066 60 T CA -2.546 59.568 62.100 0.024 0.000 1.012 60 T CB 2.418 71.304 68.868 0.030 0.000 1.184 60 T HN 0.362 nan 8.240 nan 0.000 0.522 61 P HA 0.345 nan 4.420 nan 0.000 0.272 61 P C 0.481 177.801 177.300 0.034 0.000 1.230 61 P CA -0.080 63.038 63.100 0.031 0.000 0.788 61 P CB 0.014 31.736 31.700 0.036 0.000 0.949 62 G N 1.495 110.313 108.800 0.031 0.000 2.484 62 G HA2 0.237 4.197 3.960 -0.000 0.000 0.235 62 G HA3 0.237 4.197 3.960 -0.000 0.000 0.235 62 G C -0.261 174.667 174.900 0.047 0.000 1.282 62 G CA -0.446 44.673 45.100 0.031 0.000 0.857 62 G HN 0.382 nan 8.290 nan 0.000 0.571 63 L N 0.638 121.891 121.223 0.051 0.000 2.418 63 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 63 L C -0.029 176.886 176.870 0.075 0.000 1.143 63 L CA -0.825 54.058 54.840 0.073 0.000 0.809 63 L CB 0.916 43.021 42.059 0.077 0.000 1.124 63 L HN 0.222 nan 8.230 nan 0.000 0.456 64 L N 1.756 123.036 121.223 0.095 0.000 2.322 64 L HA 0.348 4.688 4.340 -0.000 0.000 0.279 64 L C -0.187 176.746 176.870 0.105 0.000 1.036 64 L CA 0.070 54.964 54.840 0.090 0.000 0.807 64 L CB 1.334 43.450 42.059 0.095 0.000 1.226 64 L HN 0.432 nan 8.230 nan 0.000 0.433 65 D N 0.448 120.894 120.400 0.077 0.000 2.427 65 D HA 0.170 4.810 4.640 -0.000 0.000 0.226 65 D C 0.820 177.154 176.300 0.057 0.000 1.076 65 D CA -0.207 53.845 54.000 0.088 0.000 0.849 65 D CB 1.370 42.215 40.800 0.075 0.000 1.052 65 D HN 0.644 nan 8.370 nan 0.000 0.515 66 T N 0.501 115.113 114.554 0.096 0.000 3.148 66 T HA 0.023 4.373 4.350 -0.000 0.000 0.253 66 T C 0.688 175.412 174.700 0.040 0.000 1.134 66 T CA 0.372 62.503 62.100 0.051 0.000 1.051 66 T CB -0.298 68.670 68.868 0.168 0.000 0.959 66 T HN 0.498 nan 8.240 nan 0.000 0.525 67 H N 0.368 119.421 119.070 -0.029 0.000 2.429 67 H HA 0.564 5.120 4.556 -0.000 0.000 0.231 67 H C -1.545 173.692 175.328 -0.151 0.000 1.416 67 H CA -0.597 55.397 56.048 -0.090 0.000 1.443 67 H CB 0.467 30.225 29.762 -0.007 0.000 1.591 67 H HN 0.091 nan 8.280 nan 0.000 0.507 68 V N 3.142 123.007 119.914 -0.082 0.000 2.459 68 V HA 0.155 4.275 4.120 -0.000 0.000 0.295 68 V C 0.083 176.086 176.094 -0.151 0.000 1.029 68 V CA -0.871 61.410 62.300 -0.032 0.000 0.874 68 V CB 1.398 33.244 31.823 0.038 0.000 0.985 68 V HN 0.703 nan 8.190 nan 0.000 0.438 69 H N 4.019 123.179 119.070 0.151 0.000 2.726 69 H HA 0.290 4.846 4.556 -0.000 0.000 0.244 69 H C 0.200 175.619 175.328 0.151 0.000 1.669 69 H CA -0.112 56.001 56.048 0.108 0.000 1.293 69 H CB 0.983 30.812 29.762 0.111 0.000 1.640 69 H HN 0.612 nan 8.280 nan 0.000 0.553 70 V N 1.082 121.131 119.914 0.225 0.000 3.185 70 V HA 0.307 4.427 4.120 -0.000 0.000 0.305 70 V C 0.908 177.208 176.094 0.342 0.000 1.090 70 V CA -0.036 62.449 62.300 0.308 0.000 1.107 70 V CB 1.683 33.562 31.823 0.093 0.000 1.061 70 V HN 0.611 nan 8.190 nan 0.000 0.480 71 S N -0.942 115.020 115.700 0.436 0.000 2.998 71 S HA 0.611 5.081 4.470 -0.000 0.000 0.256 71 S C 0.506 175.393 174.600 0.478 0.000 0.970 71 S CA 0.182 58.658 58.200 0.459 0.000 1.238 71 S CB -0.103 63.310 63.200 0.355 0.000 1.170 71 S HN 2.638 nan 8.310 nan 0.000 0.663 72 G N 0.000 109.066 108.800 0.443 0.000 3.187 72 G HA2 0.475 4.435 3.960 -0.000 0.000 0.682 72 G HA3 0.475 4.435 3.960 -0.000 0.000 0.682 72 G C 0.457 175.433 174.900 0.126 0.000 1.266 72 G CA -0.244 44.942 45.100 0.144 0.000 0.902 72 G HN 1.738 nan 8.290 nan 0.000 0.589 73 G N 1.536 110.237 108.800 -0.164 0.000 2.574 73 G HA2 0.033 3.993 3.960 -0.000 0.000 0.282 73 G HA3 0.033 3.993 3.960 -0.000 0.000 0.282 73 G C 0.331 175.360 174.900 0.216 0.000 1.257 73 G CA 1.185 46.292 45.100 0.012 0.000 0.956 73 G HN 1.838 nan 8.290 nan 0.000 0.560 74 D N -0.714 119.790 120.400 0.174 0.000 2.891 74 D HA 0.436 5.076 4.640 -0.000 0.000 0.312 74 D C -0.888 175.627 176.300 0.358 0.000 1.354 74 D CA -0.268 53.802 54.000 0.116 0.000 0.838 74 D CB -0.171 40.628 40.800 -0.003 0.000 1.117 74 D HN 0.452 nan 8.370 nan 0.000 0.473 75 Y N 0.384 120.883 120.300 0.332 0.000 2.391 75 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 75 Y C -1.288 174.795 175.900 0.304 0.000 0.965 75 Y CA -1.307 56.969 58.100 0.294 0.000 1.067 75 Y CB 1.751 40.291 38.460 0.133 0.000 1.199 75 Y HN 0.016 nan 8.280 nan 0.000 0.450 76 A N 8.804 131.275 122.820 -0.581 0.000 2.316 76 A HA 0.463 4.783 4.320 -0.000 0.000 0.324 76 A C -2.243 174.794 177.584 -0.912 0.000 1.375 76 A CA -1.688 49.931 52.037 -0.697 0.000 0.882 76 A CB 0.318 18.775 19.000 -0.905 0.000 1.152 76 A HN 0.659 nan 8.150 nan 0.000 0.512 77 P HA -0.186 nan 4.420 nan 0.000 0.218 77 P C 1.424 178.527 177.300 -0.328 0.000 1.149 77 P CA 0.822 63.679 63.100 -0.405 0.000 0.817 77 P CB 0.263 31.895 31.700 -0.114 0.000 0.785 78 R N 0.331 120.579 120.500 -0.421 0.000 2.105 78 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 78 R C 1.788 177.887 176.300 -0.336 0.000 1.135 78 R CA 1.665 57.470 56.100 -0.492 0.000 0.967 78 R CB -0.760 28.992 30.300 -0.914 0.000 0.861 78 R HN 0.112 nan 8.270 nan 0.000 0.442 79 Q N -0.037 119.568 119.800 -0.326 0.000 2.112 79 Q HA 0.164 4.504 4.340 -0.000 0.000 0.222 79 Q C -0.777 175.111 176.000 -0.187 0.000 0.798 79 Q CA -0.087 55.581 55.803 -0.225 0.000 1.060 79 Q CB 0.948 29.562 28.738 -0.206 0.000 1.184 79 Q HN 0.267 nan 8.270 nan 0.000 0.475 80 K N 0.964 121.227 120.400 -0.229 0.000 3.451 80 K HA -0.132 4.188 4.320 -0.000 0.000 0.273 80 K C -0.747 175.828 176.600 -0.042 0.000 0.944 80 K CA 0.723 56.946 56.287 -0.107 0.000 0.734 80 K CB -1.621 30.895 32.500 0.026 0.000 1.437 80 K HN 0.095 nan 8.250 nan 0.000 0.454 81 T N 0.954 115.389 114.554 -0.199 0.000 2.812 81 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 81 T C -0.143 174.634 174.700 0.129 0.000 0.990 81 T CA -0.710 61.374 62.100 -0.027 0.000 0.960 81 T CB 1.537 70.356 68.868 -0.081 0.000 0.948 81 T HN 0.263 nan 8.240 nan 0.000 0.438 82 M N 2.432 122.190 119.600 0.264 0.000 2.409 82 M HA 0.299 4.779 4.480 -0.000 0.000 0.329 82 M C -0.463 175.983 176.300 0.244 0.000 1.180 82 M CA 0.087 55.587 55.300 0.334 0.000 1.053 82 M CB 0.578 33.326 32.600 0.246 0.000 1.586 82 M HN 0.610 nan 8.290 nan 0.000 0.461 83 D N 2.853 123.385 120.400 0.221 0.000 2.800 83 D HA -0.244 4.396 4.640 -0.000 0.000 0.232 83 D C 0.307 176.672 176.300 0.108 0.000 1.137 83 D CA 1.359 55.426 54.000 0.111 0.000 0.718 83 D CB -1.804 39.040 40.800 0.073 0.000 1.084 83 D HN 0.705 nan 8.370 nan 0.000 0.432 84 F N -1.427 118.558 119.950 0.057 0.000 2.325 84 F HA 0.124 4.651 4.527 0.000 0.000 0.299 84 F C 1.939 177.769 175.800 0.050 0.000 1.090 84 F CA 0.327 58.350 58.000 0.039 0.000 1.392 84 F CB -0.434 38.576 39.000 0.017 0.000 1.053 84 F HN 0.121 nan 8.300 nan 0.000 0.521 85 I N 0.089 120.253 120.570 -0.676 0.000 2.333 85 I HA -0.195 3.975 4.170 -0.000 0.000 0.246 85 I C 2.817 178.848 176.117 -0.144 0.000 1.106 85 I CA 1.190 62.205 61.300 -0.476 0.000 1.411 85 I CB -0.653 37.023 38.000 -0.540 0.000 1.082 85 I HN 0.334 nan 8.210 nan 0.000 0.420 86 S N 0.048 115.699 115.700 -0.082 0.000 2.370 86 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 86 S C 2.282 176.956 174.600 0.123 0.000 1.033 86 S CA 2.190 60.414 58.200 0.040 0.000 1.011 86 S CB -0.284 62.937 63.200 0.035 0.000 0.852 86 S HN 0.408 nan 8.310 nan 0.000 0.457 87 S N 0.447 116.187 115.700 0.068 0.000 2.356 87 S HA 0.003 4.473 4.470 -0.000 0.000 0.223 87 S C 2.108 176.783 174.600 0.125 0.000 1.032 87 S CA 1.320 59.573 58.200 0.087 0.000 1.005 87 S CB -0.721 62.529 63.200 0.083 0.000 0.867 87 S HN 0.707 nan 8.310 nan 0.000 0.449 88 A N 1.203 124.079 122.820 0.093 0.000 1.933 88 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 88 A C 2.089 179.714 177.584 0.068 0.000 1.175 88 A CA 1.602 53.687 52.037 0.081 0.000 0.628 88 A CB -0.812 18.228 19.000 0.065 0.000 0.814 88 A HN 0.552 nan 8.150 nan 0.000 0.444 89 L N -0.676 120.585 121.223 0.063 0.000 2.079 89 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 89 L C 2.045 178.897 176.870 -0.029 0.000 1.081 89 L CA 2.397 57.245 54.840 0.015 0.000 0.752 89 L CB -0.779 41.282 42.059 0.003 0.000 0.896 89 L HN 0.530 nan 8.230 nan 0.000 0.433 90 H N -1.198 117.878 119.070 0.010 0.000 2.546 90 H HA 0.159 4.715 4.556 -0.000 0.000 0.277 90 H C 1.819 177.157 175.328 0.016 0.000 1.004 90 H CA 0.895 56.951 56.048 0.013 0.000 1.231 90 H CB -0.175 29.595 29.762 0.014 0.000 1.382 90 H HN 0.435 nan 8.280 nan 0.000 0.580 91 G N -1.188 107.672 108.800 0.099 0.000 3.371 91 G HA2 0.337 4.297 3.960 -0.000 0.000 0.248 91 G HA3 0.337 4.297 3.960 -0.000 0.000 0.248 91 G C 1.122 176.042 174.900 0.034 0.000 1.161 91 G CA 0.212 45.348 45.100 0.060 0.000 0.796 91 G HN 0.560 nan 8.290 nan 0.000 0.539 92 G N -0.978 107.830 108.800 0.013 0.000 2.175 92 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 92 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 92 G C 0.305 175.214 174.900 0.014 0.000 0.982 92 G CA 0.091 45.194 45.100 0.005 0.000 0.641 92 G HN 0.703 nan 8.290 nan 0.000 0.527 93 V N 2.300 122.227 119.914 0.020 0.000 2.439 93 V HA 0.462 4.582 4.120 -0.000 0.000 0.271 93 V C 1.581 177.681 176.094 0.010 0.000 1.040 93 V CA 1.212 63.527 62.300 0.026 0.000 1.002 93 V CB 0.964 32.808 31.823 0.034 0.000 1.000 93 V HN 0.685 nan 8.190 nan 0.000 0.477 94 T N 0.044 114.608 114.554 0.018 0.000 2.971 94 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 94 T C 0.651 175.364 174.700 0.022 0.000 1.022 94 T CA 0.021 62.129 62.100 0.012 0.000 0.980 94 T CB 0.446 69.324 68.868 0.016 0.000 1.044 94 T HN 0.529 nan 8.240 nan 0.000 0.501 95 T N 2.171 116.748 114.554 0.039 0.000 2.886 95 T HA 0.693 5.043 4.350 -0.000 0.000 0.292 95 T C -1.082 173.640 174.700 0.037 0.000 1.012 95 T CA -0.578 61.558 62.100 0.060 0.000 0.982 95 T CB 1.893 70.841 68.868 0.133 0.000 1.018 95 T HN 0.187 nan 8.240 nan 0.000 0.451 96 M N 3.690 123.291 119.600 0.002 0.000 2.393 96 M HA 0.549 5.029 4.480 -0.000 0.000 0.316 96 M C -1.088 175.177 176.300 -0.059 0.000 1.087 96 M CA -1.030 54.245 55.300 -0.042 0.000 0.937 96 M CB 1.935 34.474 32.600 -0.101 0.000 1.668 96 M HN 0.283 nan 8.290 nan 0.000 0.438 97 I N 1.535 122.025 120.570 -0.134 0.000 2.354 97 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 97 I C 0.397 176.360 176.117 -0.256 0.000 0.989 97 I CA -0.363 60.773 61.300 -0.272 0.000 1.188 97 I CB 1.313 38.992 38.000 -0.535 0.000 1.342 97 I HN 0.641 nan 8.210 nan 0.000 0.457 98 S N 4.357 119.898 115.700 -0.265 0.000 2.533 98 S HA 0.344 4.814 4.470 -0.000 0.000 0.282 98 S C 0.975 175.411 174.600 -0.273 0.000 1.304 98 S CA -0.155 57.903 58.200 -0.238 0.000 1.063 98 S CB 0.711 63.795 63.200 -0.193 0.000 0.881 98 S HN 0.745 nan 8.310 nan 0.000 0.493 99 A N 3.920 126.524 122.820 -0.361 0.000 2.379 99 A HA 0.615 4.935 4.320 -0.000 0.000 0.236 99 A C 1.045 178.549 177.584 -0.134 0.000 1.272 99 A CA 0.329 52.106 52.037 -0.434 0.000 0.886 99 A CB -1.067 17.290 19.000 -1.072 0.000 0.962 99 A HN 1.811 nan 8.150 nan 0.000 0.504 100 G N -1.821 106.956 108.800 -0.038 0.000 2.497 100 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 100 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 100 G C -0.377 174.612 174.900 0.148 0.000 1.288 100 G CA -0.295 44.840 45.100 0.058 0.000 0.899 100 G HN 0.591 nan 8.290 nan 0.000 0.608 101 S N 1.985 117.727 115.700 0.070 0.000 2.143 101 S HA 0.456 4.926 4.470 -0.000 0.000 0.188 101 S C -1.057 173.542 174.600 -0.002 0.000 1.431 101 S CA -0.425 57.824 58.200 0.081 0.000 1.253 101 S CB 1.507 64.790 63.200 0.139 0.000 1.137 101 S HN 0.633 nan 8.310 nan 0.000 0.457 102 P HA -0.086 nan 4.420 nan 0.000 0.223 102 P C 0.572 177.767 177.300 -0.175 0.000 1.151 102 P CA 1.007 63.960 63.100 -0.245 0.000 0.787 102 P CB -0.014 31.422 31.700 -0.439 0.000 0.788 103 H N -1.802 117.288 119.070 0.032 0.000 2.539 103 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 103 H C 0.467 175.833 175.328 0.063 0.000 0.982 103 H CA -0.716 55.341 56.048 0.016 0.000 1.146 103 H CB -0.943 28.798 29.762 -0.035 0.000 1.382 103 H HN 0.148 nan 8.280 nan 0.000 0.577 104 F N 5.317 125.313 119.950 0.077 0.000 2.602 104 F HA 0.095 4.622 4.527 -0.000 0.000 0.385 104 F C -1.804 174.034 175.800 0.063 0.000 1.063 104 F CA -2.090 55.956 58.000 0.075 0.000 1.233 104 F CB 0.701 39.733 39.000 0.053 0.000 1.067 104 F HN -0.052 nan 8.300 nan 0.000 0.564 105 P HA 0.111 nan 4.420 nan 0.000 0.267 105 P C 0.349 177.667 177.300 0.029 0.000 1.209 105 P CA 0.749 63.760 63.100 -0.147 0.000 0.763 105 P CB 0.591 32.144 31.700 -0.244 0.000 0.816 106 G N 3.092 111.941 108.800 0.082 0.000 2.198 106 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 106 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 106 G C 0.434 175.442 174.900 0.181 0.000 1.025 106 G CA -0.015 45.154 45.100 0.114 0.000 0.769 106 G HN 0.796 nan 8.290 nan 0.000 0.507 107 R N 0.447 121.084 120.500 0.228 0.000 2.584 107 R HA 0.107 4.447 4.340 -0.000 0.000 0.315 107 R C -1.886 174.468 176.300 0.090 0.000 0.863 107 R CA -0.352 55.874 56.100 0.209 0.000 1.139 107 R CB 0.076 30.465 30.300 0.148 0.000 0.880 107 R HN 0.156 nan 8.270 nan 0.000 0.413 108 P HA -0.001 nan 4.420 nan 0.000 0.263 108 P C -0.671 176.623 177.300 -0.010 0.000 1.195 108 P CA 0.382 63.485 63.100 0.005 0.000 0.762 108 P CB 0.676 32.356 31.700 -0.032 0.000 0.799 109 K N 1.003 121.401 120.400 -0.004 0.000 2.402 109 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 109 K C 0.277 176.870 176.600 -0.011 0.000 1.056 109 K CA -0.093 56.189 56.287 -0.007 0.000 1.069 109 K CB 0.364 32.865 32.500 0.001 0.000 0.888 109 K HN 0.571 nan 8.250 nan 0.000 0.546 110 D N -0.118 120.274 120.400 -0.014 0.000 2.423 110 D HA 0.139 4.779 4.640 -0.000 0.000 0.255 110 D C 1.046 177.329 176.300 -0.028 0.000 1.174 110 D CA -0.381 53.610 54.000 -0.015 0.000 1.008 110 D CB 0.801 41.594 40.800 -0.012 0.000 1.101 110 D HN -0.096 nan 8.370 nan 0.000 0.516 111 A N 0.448 123.252 122.820 -0.026 0.000 1.883 111 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 111 A C 2.173 179.719 177.584 -0.063 0.000 1.186 111 A CA 2.782 54.794 52.037 -0.043 0.000 0.624 111 A CB -1.356 17.626 19.000 -0.031 0.000 0.822 111 A HN 0.719 nan 8.150 nan 0.000 0.444 112 A N -0.788 122.001 122.820 -0.051 0.000 1.933 112 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 112 A C 2.363 179.911 177.584 -0.060 0.000 1.175 112 A CA 1.932 53.936 52.037 -0.055 0.000 0.628 112 A CB -1.219 17.757 19.000 -0.040 0.000 0.814 112 A HN 0.711 nan 8.150 nan 0.000 0.444 113 G N -1.797 106.971 108.800 -0.053 0.000 2.396 113 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 113 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 113 G C 1.640 176.489 174.900 -0.084 0.000 1.166 113 G CA 1.539 46.603 45.100 -0.060 0.000 0.793 113 G HN 0.435 nan 8.290 nan 0.000 0.533 114 T N -0.057 114.450 114.554 -0.078 0.000 2.788 114 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 114 T C 2.243 176.879 174.700 -0.106 0.000 1.044 114 T CA 1.998 64.044 62.100 -0.089 0.000 1.139 114 T CB -0.236 68.589 68.868 -0.071 0.000 0.867 114 T HN 0.420 nan 8.240 nan 0.000 0.454 115 K N 0.203 120.536 120.400 -0.111 0.000 2.001 115 K HA 0.011 4.331 4.320 -0.000 0.000 0.208 115 K C 2.479 179.025 176.600 -0.090 0.000 1.048 115 K CA 1.271 57.488 56.287 -0.116 0.000 0.932 115 K CB -0.496 31.926 32.500 -0.130 0.000 0.715 115 K HN 0.306 nan 8.250 nan 0.000 0.437 116 A N 1.504 124.272 122.820 -0.087 0.000 1.908 116 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 116 A C 2.083 179.600 177.584 -0.110 0.000 1.181 116 A CA 1.560 53.548 52.037 -0.081 0.000 0.627 116 A CB -0.690 18.266 19.000 -0.073 0.000 0.818 116 A HN 0.431 nan 8.150 nan 0.000 0.445 117 L N -0.335 120.793 121.223 -0.158 0.000 2.056 117 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 117 L C 2.640 179.410 176.870 -0.165 0.000 1.078 117 L CA 2.179 56.871 54.840 -0.246 0.000 0.749 117 L CB -0.891 40.957 42.059 -0.353 0.000 0.901 117 L HN 0.336 nan 8.230 nan 0.000 0.433 118 A N -0.193 122.562 122.820 -0.108 0.000 1.902 118 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 118 A C 2.281 179.850 177.584 -0.025 0.000 1.181 118 A CA 2.103 54.107 52.037 -0.055 0.000 0.623 118 A CB -0.856 18.126 19.000 -0.031 0.000 0.818 118 A HN 0.513 nan 8.150 nan 0.000 0.443 119 I N -0.586 119.970 120.570 -0.023 0.000 2.179 119 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 119 I C 2.641 178.755 176.117 -0.004 0.000 1.088 119 I CA 1.740 63.043 61.300 0.005 0.000 1.357 119 I CB -0.821 37.180 38.000 0.001 0.000 1.051 119 I HN 0.263 nan 8.210 nan 0.000 0.409 120 T N 1.573 116.104 114.554 -0.039 0.000 2.607 120 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 120 T C 1.935 176.613 174.700 -0.037 0.000 1.049 120 T CA 1.549 63.621 62.100 -0.046 0.000 1.162 120 T CB -0.433 68.384 68.868 -0.085 0.000 0.863 120 T HN 0.247 nan 8.240 nan 0.000 0.424 121 L N 0.554 121.757 121.223 -0.033 0.000 2.093 121 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 121 L C 2.893 179.797 176.870 0.056 0.000 1.085 121 L CA 0.847 55.707 54.840 0.033 0.000 0.755 121 L CB -0.585 41.534 42.059 0.100 0.000 0.904 121 L HN 0.278 nan 8.230 nan 0.000 0.435 122 S N 0.174 115.875 115.700 0.001 0.000 2.348 122 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 122 S C 2.020 176.590 174.600 -0.051 0.000 1.033 122 S CA 1.532 59.695 58.200 -0.062 0.000 1.010 122 S CB 0.020 63.251 63.200 0.052 0.000 0.891 122 S HN 0.324 nan 8.310 nan 0.000 0.442 123 K N 0.860 121.294 120.400 0.057 0.000 2.057 123 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 123 K C 2.620 179.253 176.600 0.055 0.000 1.050 123 K CA 1.571 57.924 56.287 0.110 0.000 0.935 123 K CB -0.318 32.229 32.500 0.077 0.000 0.715 123 K HN 0.574 nan 8.250 nan 0.000 0.439 124 S N 0.232 115.913 115.700 -0.032 0.000 2.368 124 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 124 S C 1.992 176.499 174.600 -0.155 0.000 1.029 124 S CA 0.870 59.001 58.200 -0.115 0.000 0.988 124 S CB -0.584 62.495 63.200 -0.202 0.000 0.838 124 S HN 0.240 nan 8.310 nan 0.000 0.462 125 Y N 0.518 120.756 120.300 -0.104 0.000 2.373 125 Y HA 0.104 4.654 4.550 0.000 0.000 0.293 125 Y C 2.167 178.009 175.900 -0.097 0.000 1.129 125 Y CA 0.651 58.664 58.100 -0.146 0.000 1.226 125 Y CB -0.617 37.695 38.460 -0.248 0.000 1.000 125 Y HN 0.255 nan 8.280 nan 0.000 0.549 126 Y N -0.390 119.986 120.300 0.127 0.000 2.314 126 Y HA -0.151 4.398 4.550 -0.000 0.000 0.293 126 Y C 2.038 177.961 175.900 0.039 0.000 1.129 126 Y CA 0.508 58.649 58.100 0.069 0.000 1.201 126 Y CB -0.729 37.777 38.460 0.077 0.000 0.999 126 Y HN 0.134 nan 8.280 nan 0.000 0.541 127 N N 0.039 118.837 118.700 0.163 0.000 2.216 127 N HA 0.028 4.768 4.740 -0.000 0.000 0.183 127 N C 0.236 175.779 175.510 0.056 0.000 1.017 127 N CA 1.146 54.247 53.050 0.084 0.000 0.861 127 N CB -0.046 38.466 38.487 0.042 0.000 0.986 127 N HN 0.147 nan 8.380 nan 0.000 0.428 128 A N 0.488 123.334 122.820 0.044 0.000 2.499 128 A HA 0.470 4.790 4.320 -0.000 0.000 0.280 128 A C -0.606 177.016 177.584 0.063 0.000 1.135 128 A CA -0.648 51.406 52.037 0.028 0.000 0.744 128 A CB 0.768 19.758 19.000 -0.016 0.000 1.213 128 A HN 0.027 nan 8.150 nan 0.000 0.434 129 R N 2.770 123.313 120.500 0.071 0.000 2.242 129 R HA 0.341 4.681 4.340 -0.000 0.000 0.334 129 R C -2.613 173.720 176.300 0.056 0.000 1.071 129 R CA -1.446 54.701 56.100 0.077 0.000 0.922 129 R CB 0.469 30.801 30.300 0.053 0.000 1.023 129 R HN 0.403 nan 8.270 nan 0.000 0.458 130 P HA 0.005 nan 4.420 nan 0.000 0.271 130 P C -0.034 177.270 177.300 0.007 0.000 1.233 130 P CA 0.369 63.488 63.100 0.033 0.000 0.764 130 P CB 1.174 32.894 31.700 0.033 0.000 0.825 131 A N 3.899 126.728 122.820 0.014 0.000 2.945 131 A HA -0.096 4.224 4.320 -0.000 0.000 0.263 131 A C 1.563 179.155 177.584 0.014 0.000 1.293 131 A CA 1.625 53.675 52.037 0.021 0.000 0.944 131 A CB -2.359 16.659 19.000 0.030 0.000 1.093 131 A HN 1.043 nan 8.150 nan 0.000 0.786 132 G N -3.754 105.054 108.800 0.013 0.000 2.175 132 G HA2 0.011 3.971 3.960 -0.000 0.000 0.244 132 G HA3 0.011 3.971 3.960 -0.000 0.000 0.244 132 G C 0.422 175.325 174.900 0.005 0.000 0.982 132 G CA 0.411 45.518 45.100 0.011 0.000 0.641 132 G HN 1.762 nan 8.290 nan 0.000 0.527 133 V N 1.314 121.224 119.914 -0.005 0.000 2.637 133 V HA 0.235 4.355 4.120 -0.000 0.000 0.296 133 V C 1.020 177.098 176.094 -0.027 0.000 1.046 133 V CA 0.277 62.564 62.300 -0.021 0.000 1.066 133 V CB 1.275 33.070 31.823 -0.047 0.000 0.968 133 V HN 0.318 nan 8.190 nan 0.000 0.483 134 K N 4.057 124.438 120.400 -0.031 0.000 2.228 134 K HA 0.303 4.623 4.320 -0.000 0.000 0.284 134 K C -0.739 175.747 176.600 -0.191 0.000 1.088 134 K CA -0.150 56.094 56.287 -0.073 0.000 0.941 134 K CB 0.554 33.045 32.500 -0.015 0.000 1.158 134 K HN 0.468 nan 8.250 nan 0.000 0.438 135 V N 3.897 123.670 119.914 -0.236 0.000 2.383 135 V HA 0.080 4.200 4.120 -0.000 0.000 0.275 135 V C -0.249 175.545 176.094 -0.501 0.000 1.036 135 V CA -0.844 61.236 62.300 -0.366 0.000 0.889 135 V CB 0.596 32.105 31.823 -0.523 0.000 0.985 135 V HN 0.649 nan 8.190 nan 0.000 0.459 136 H N 3.453 122.410 119.070 -0.188 0.000 2.908 136 H HA 0.384 4.940 4.556 0.000 0.000 0.269 136 H C 1.138 176.250 175.328 -0.361 0.000 1.303 136 H CA 0.230 56.155 56.048 -0.206 0.000 1.341 136 H CB 0.849 30.588 29.762 -0.039 0.000 1.519 136 H HN 0.796 nan 8.280 nan 0.000 0.505 137 G N 2.093 110.680 108.800 -0.355 0.000 2.986 137 G HA2 0.068 4.028 3.960 -0.000 0.000 0.213 137 G HA3 0.068 4.028 3.960 -0.000 0.000 0.213 137 G C 0.842 175.687 174.900 -0.092 0.000 1.156 137 G CA 0.057 44.988 45.100 -0.282 0.000 0.763 137 G HN 0.625 nan 8.290 nan 0.000 0.547 138 G N 0.393 109.118 108.800 -0.126 0.000 2.800 138 G HA2 0.553 4.513 3.960 -0.000 0.000 0.340 138 G HA3 0.553 4.513 3.960 -0.000 0.000 0.340 138 G C -0.395 174.445 174.900 -0.100 0.000 1.089 138 G CA 0.142 45.201 45.100 -0.069 0.000 1.144 138 G HN 0.455 nan 8.290 nan 0.000 0.461 139 A N 3.037 125.808 122.820 -0.082 0.000 2.328 139 A HA 0.591 4.911 4.320 -0.000 0.000 0.318 139 A C 0.074 177.649 177.584 -0.015 0.000 1.347 139 A CA -0.573 51.422 52.037 -0.070 0.000 0.842 139 A CB 1.191 20.124 19.000 -0.110 0.000 1.148 139 A HN 0.984 nan 8.150 nan 0.000 0.499 140 V N 4.763 124.695 119.914 0.031 0.000 2.599 140 V HA 0.169 4.289 4.120 -0.000 0.000 0.300 140 V C 0.159 176.255 176.094 0.003 0.000 1.034 140 V CA 0.283 62.587 62.300 0.006 0.000 1.115 140 V CB 0.214 32.031 31.823 -0.010 0.000 0.934 140 V HN 0.628 nan 8.190 nan 0.000 0.485 141 I N 7.642 128.201 120.570 -0.018 0.000 2.325 141 I HA 0.251 4.420 4.170 -0.000 0.000 0.291 141 I C 0.163 176.273 176.117 -0.011 0.000 1.019 141 I CA -0.301 60.994 61.300 -0.010 0.000 1.302 141 I CB 1.079 39.069 38.000 -0.018 0.000 1.401 141 I HN 0.462 nan 8.210 nan 0.000 0.485 142 L N 7.380 128.611 121.223 0.014 0.000 2.462 142 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 142 L C 0.227 177.107 176.870 0.017 0.000 1.166 142 L CA 0.216 55.076 54.840 0.033 0.000 0.880 142 L CB -0.041 42.055 42.059 0.061 0.000 1.142 142 L HN 0.562 nan 8.230 nan 0.000 0.473 143 E N 3.238 123.447 120.200 0.015 0.000 2.336 143 E HA 0.365 4.715 4.350 -0.000 0.000 0.267 143 E C -0.902 175.716 176.600 0.030 0.000 0.906 143 E CA -1.085 55.321 56.400 0.011 0.000 0.781 143 E CB 2.117 31.813 29.700 -0.006 0.000 1.261 143 E HN 0.336 nan 8.360 nan 0.000 0.436 144 K N -0.077 120.339 120.400 0.027 0.000 2.451 144 K HA 0.265 4.585 4.320 -0.000 0.000 0.280 144 K C 0.876 177.501 176.600 0.042 0.000 1.020 144 K CA 1.251 57.561 56.287 0.039 0.000 1.008 144 K CB 0.239 32.755 32.500 0.027 0.000 0.917 144 K HN 0.817 nan 8.250 nan 0.000 0.478 145 G N 2.194 111.034 108.800 0.067 0.000 2.218 145 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 145 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 145 G C 0.068 175.007 174.900 0.065 0.000 0.994 145 G CA -0.603 44.532 45.100 0.058 0.000 0.637 145 G HN 0.453 nan 8.290 nan 0.000 0.505 146 L N 2.291 123.570 121.223 0.093 0.000 2.485 146 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 146 L C 1.382 178.376 176.870 0.207 0.000 1.207 146 L CA 0.890 55.787 54.840 0.095 0.000 0.855 146 L CB 0.831 42.948 42.059 0.097 0.000 1.114 146 L HN 0.482 nan 8.230 nan 0.000 0.485 147 T N -2.086 112.483 114.554 0.025 0.000 2.940 147 T HA 0.204 4.554 4.350 -0.000 0.000 0.288 147 T C 0.690 175.132 174.700 -0.430 0.000 1.045 147 T CA -0.810 61.139 62.100 -0.251 0.000 1.018 147 T CB 1.782 70.510 68.868 -0.234 0.000 1.151 147 T HN 0.689 nan 8.240 nan 0.000 0.529 148 E N 0.046 119.515 120.200 -1.218 0.000 2.118 148 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 148 E C 1.721 178.130 176.600 -0.317 0.000 0.992 148 E CA 1.515 57.370 56.400 -0.909 0.000 0.804 148 E CB -0.066 28.888 29.700 -1.243 0.000 0.741 148 E HN 0.742 nan 8.360 nan 0.000 0.458 149 E N 0.919 120.936 120.200 -0.306 0.000 2.110 149 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 149 E C 1.528 178.041 176.600 -0.145 0.000 0.988 149 E CA 1.653 57.937 56.400 -0.194 0.000 0.804 149 E CB -0.138 29.468 29.700 -0.158 0.000 0.745 149 E HN 0.333 nan 8.360 nan 0.000 0.458 150 D N -0.676 119.632 120.400 -0.154 0.000 2.123 150 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 150 D C 1.707 177.871 176.300 -0.227 0.000 0.992 150 D CA 0.940 54.822 54.000 -0.196 0.000 0.833 150 D CB -0.343 40.297 40.800 -0.267 0.000 0.954 150 D HN 0.271 nan 8.370 nan 0.000 0.455 151 F N 0.743 120.609 119.950 -0.140 0.000 2.186 151 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 151 F C 2.435 178.224 175.800 -0.019 0.000 1.090 151 F CA 0.428 58.358 58.000 -0.117 0.000 1.307 151 F CB -0.348 38.529 39.000 -0.204 0.000 1.019 151 F HN -0.081 nan 8.300 nan 0.000 0.489 152 I N -0.147 120.379 120.570 -0.073 0.000 2.226 152 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 152 I C 2.526 178.634 176.117 -0.015 0.000 1.100 152 I CA 1.557 62.751 61.300 -0.176 0.000 1.374 152 I CB -0.467 37.357 38.000 -0.293 0.000 1.057 152 I HN 0.176 nan 8.210 nan 0.000 0.413 153 E N 1.120 121.306 120.200 -0.023 0.000 2.051 153 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 153 E C 2.389 179.018 176.600 0.049 0.000 0.991 153 E CA 1.351 57.749 56.400 -0.003 0.000 0.799 153 E CB -0.022 29.656 29.700 -0.036 0.000 0.748 153 E HN 0.395 nan 8.360 nan 0.000 0.449 154 M N 0.212 119.866 119.600 0.089 0.000 2.117 154 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 154 M C 2.419 178.850 176.300 0.218 0.000 1.065 154 M CA 1.410 56.812 55.300 0.170 0.000 1.114 154 M CB -0.165 32.580 32.600 0.241 0.000 1.361 154 M HN -0.081 nan 8.290 nan 0.000 0.408 155 K N 1.001 121.574 120.400 0.289 0.000 2.063 155 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 155 K C 1.827 178.488 176.600 0.102 0.000 1.048 155 K CA 1.591 57.978 56.287 0.166 0.000 0.928 155 K CB -0.287 32.362 32.500 0.248 0.000 0.713 155 K HN 0.165 nan 8.250 nan 0.000 0.442 156 K N 0.236 120.689 120.400 0.088 0.000 2.103 156 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 156 K C 0.708 177.342 176.600 0.056 0.000 1.048 156 K CA 1.599 57.918 56.287 0.055 0.000 0.930 156 K CB 0.056 32.577 32.500 0.035 0.000 0.716 156 K HN 0.085 nan 8.250 nan 0.000 0.444 157 E N -0.812 119.431 120.200 0.072 0.000 2.437 157 E HA 0.070 4.420 4.350 -0.000 0.000 0.189 157 E C 0.787 177.457 176.600 0.116 0.000 1.054 157 E CA 0.648 57.093 56.400 0.076 0.000 0.874 157 E CB 0.909 30.646 29.700 0.061 0.000 1.011 157 E HN 0.609 nan 8.360 nan 0.000 0.474 158 G N 0.465 109.342 108.800 0.129 0.000 2.176 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 158 G C 0.427 175.513 174.900 0.309 0.000 0.986 158 G CA 0.191 45.410 45.100 0.198 0.000 0.643 158 G HN 0.171 nan 8.290 nan 0.000 0.522 159 V N 1.720 121.754 119.914 0.200 0.000 2.555 159 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 159 V C 1.107 177.149 176.094 -0.086 0.000 1.044 159 V CA 0.705 63.091 62.300 0.144 0.000 1.026 159 V CB 0.707 32.624 31.823 0.157 0.000 0.981 159 V HN 0.695 nan 8.190 nan 0.000 0.480 160 W N 4.474 125.560 121.300 -0.356 0.000 1.762 160 W HA 0.513 5.173 4.660 -0.000 0.000 0.260 160 W C -0.928 175.421 176.519 -0.284 0.000 0.846 160 W CA -0.493 56.423 57.345 -0.715 0.000 1.326 160 W CB -0.226 29.037 29.460 -0.328 0.000 1.010 160 W HN 0.322 nan 8.180 nan 0.000 0.482 161 I N 1.977 122.341 120.570 -0.342 0.000 2.509 161 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 161 I C -0.407 175.828 176.117 0.198 0.000 1.020 161 I CA -1.136 60.068 61.300 -0.160 0.000 1.088 161 I CB 2.427 40.124 38.000 -0.506 0.000 1.267 161 I HN -0.387 nan 8.210 nan 0.000 0.430 162 V N 4.958 125.008 119.914 0.227 0.000 2.370 162 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 162 V C 0.864 176.982 176.094 0.040 0.000 1.029 162 V CA -0.479 61.911 62.300 0.151 0.000 0.870 162 V CB 1.122 33.020 31.823 0.125 0.000 0.984 162 V HN 0.917 nan 8.190 nan 0.000 0.451 163 G N 3.306 112.114 108.800 0.013 0.000 2.684 163 G HA2 0.231 4.191 3.960 -0.000 0.000 0.255 163 G HA3 0.231 4.191 3.960 -0.000 0.000 0.255 163 G C -0.052 174.845 174.900 -0.005 0.000 1.219 163 G CA -0.546 44.541 45.100 -0.021 0.000 0.901 163 G HN 0.777 nan 8.290 nan 0.000 0.548 164 E N -0.601 119.598 120.200 -0.002 0.000 2.905 164 E HA -0.005 4.345 4.350 -0.000 0.000 0.240 164 E C 0.177 176.805 176.600 0.047 0.000 0.990 164 E CA -0.133 56.291 56.400 0.040 0.000 0.954 164 E CB 0.345 30.131 29.700 0.143 0.000 0.908 164 E HN 0.092 nan 8.360 nan 0.000 0.532 165 V N 3.208 123.141 119.914 0.031 0.000 2.540 165 V HA 0.167 4.287 4.120 -0.000 0.000 0.297 165 V C 1.457 177.583 176.094 0.053 0.000 1.024 165 V CA 1.660 63.975 62.300 0.024 0.000 1.105 165 V CB 0.711 32.532 31.823 -0.003 0.000 0.938 165 V HN 1.069 nan 8.190 nan 0.000 0.482 166 G N 3.619 112.434 108.800 0.024 0.000 2.231 166 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 166 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 166 G C 0.582 175.450 174.900 -0.053 0.000 0.996 166 G CA 0.160 45.262 45.100 0.004 0.000 0.645 166 G HN 0.570 nan 8.290 nan 0.000 0.498 167 L N 0.938 122.138 121.223 -0.040 0.000 2.217 167 L HA 0.329 4.669 4.340 -0.000 0.000 0.211 167 L C 2.044 178.884 176.870 -0.050 0.000 1.107 167 L CA 1.295 56.096 54.840 -0.064 0.000 0.783 167 L CB -0.313 41.723 42.059 -0.038 0.000 0.919 167 L HN 0.455 nan 8.230 nan 0.000 0.442 168 G N -1.408 107.375 108.800 -0.029 0.000 2.990 168 G HA2 0.253 4.213 3.960 -0.000 0.000 0.208 168 G HA3 0.253 4.213 3.960 -0.000 0.000 0.208 168 G C 0.888 175.779 174.900 -0.015 0.000 1.334 168 G CA 0.528 45.616 45.100 -0.020 0.000 1.024 168 G HN 0.114 nan 8.290 nan 0.000 0.574 169 T N -1.321 113.229 114.554 -0.007 0.000 2.995 169 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 169 T C 1.073 175.774 174.700 0.001 0.000 1.091 169 T CA 0.370 62.468 62.100 -0.003 0.000 1.128 169 T CB -0.045 68.824 68.868 0.002 0.000 0.891 169 T HN 0.089 nan 8.240 nan 0.000 0.492 170 I N 2.566 123.138 120.570 0.004 0.000 2.421 170 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 170 I C 0.851 176.967 176.117 -0.000 0.000 1.089 170 I CA 0.229 61.532 61.300 0.004 0.000 1.354 170 I CB 0.691 38.698 38.000 0.011 0.000 1.413 170 I HN 0.323 nan 8.210 nan 0.000 0.513 171 K N 3.860 124.260 120.400 -0.001 0.000 2.625 171 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 171 K C 0.268 176.873 176.600 0.008 0.000 1.412 171 K CA -0.204 56.086 56.287 0.005 0.000 0.989 171 K CB 0.172 32.675 32.500 0.004 0.000 1.682 171 K HN 0.594 nan 8.250 nan 0.000 0.496 172 N N 2.315 121.016 118.700 0.002 0.000 2.503 172 N HA 0.076 4.816 4.740 -0.000 0.000 0.267 172 N C -2.425 173.078 175.510 -0.011 0.000 1.214 172 N CA -1.434 51.617 53.050 0.002 0.000 0.959 172 N CB 0.284 38.772 38.487 0.001 0.000 1.142 172 N HN -0.223 nan 8.380 nan 0.000 0.455 173 P HA -0.198 nan 4.420 nan 0.000 0.218 173 P C 0.854 178.129 177.300 -0.041 0.000 1.148 173 P CA 1.394 64.481 63.100 -0.022 0.000 0.822 173 P CB 0.035 31.731 31.700 -0.007 0.000 0.784 174 E N -0.580 119.600 120.200 -0.035 0.000 2.204 174 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 174 E C 0.927 177.489 176.600 -0.063 0.000 0.990 174 E CA 1.152 57.526 56.400 -0.045 0.000 0.821 174 E CB -0.725 28.958 29.700 -0.029 0.000 0.750 174 E HN 0.235 nan 8.360 nan 0.000 0.477 175 D N 1.057 121.424 120.400 -0.054 0.000 2.259 175 D HA 0.085 4.725 4.640 -0.000 0.000 0.216 175 D C 2.002 178.247 176.300 -0.092 0.000 0.961 175 D CA 1.312 55.276 54.000 -0.060 0.000 0.878 175 D CB -0.125 40.657 40.800 -0.029 0.000 1.009 175 D HN 0.279 nan 8.370 nan 0.000 0.490 176 A N 1.414 124.186 122.820 -0.080 0.000 1.873 176 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 176 A C 2.307 179.795 177.584 -0.161 0.000 1.186 176 A CA 1.999 53.979 52.037 -0.096 0.000 0.616 176 A CB -0.786 18.177 19.000 -0.062 0.000 0.823 176 A HN 0.194 nan 8.150 nan 0.000 0.442 177 A N 0.525 123.254 122.820 -0.151 0.000 1.884 177 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 177 A C 0.272 177.679 177.584 -0.295 0.000 1.197 177 A CA 2.198 54.129 52.037 -0.177 0.000 0.637 177 A CB -1.892 17.034 19.000 -0.124 0.000 0.827 177 A HN 0.456 nan 8.150 nan 0.000 0.450 178 P HA -0.141 nan 4.420 nan 0.000 0.216 178 P C 1.657 178.320 177.300 -1.062 0.000 1.150 178 P CA 1.413 64.105 63.100 -0.680 0.000 0.837 178 P CB -0.174 31.135 31.700 -0.651 0.000 0.786 179 M N -1.508 117.656 119.600 -0.727 0.000 2.156 179 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 179 M C 1.956 177.916 176.300 -0.566 0.000 1.067 179 M CA 1.403 56.378 55.300 -0.542 0.000 1.131 179 M CB -0.812 31.727 32.600 -0.103 0.000 1.368 179 M HN -0.219 nan 8.290 nan 0.000 0.416 180 V N 0.757 120.411 119.914 -0.433 0.000 2.407 180 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 180 V C 1.983 177.819 176.094 -0.430 0.000 1.055 180 V CA 1.841 63.873 62.300 -0.446 0.000 1.049 180 V CB -0.798 30.835 31.823 -0.317 0.000 0.662 180 V HN 0.487 nan 8.190 nan 0.000 0.455 181 E N -0.773 119.218 120.200 -0.348 0.000 2.038 181 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 181 E C 2.154 178.652 176.600 -0.170 0.000 1.000 181 E CA 1.835 58.100 56.400 -0.224 0.000 0.803 181 E CB -0.225 29.297 29.700 -0.297 0.000 0.750 181 E HN 0.635 nan 8.360 nan 0.000 0.448 182 W N 0.574 121.673 121.300 -0.335 0.000 2.335 182 W HA -0.119 4.542 4.660 0.000 0.000 0.311 182 W C 2.554 178.780 176.519 -0.488 0.000 1.213 182 W CA 0.974 58.094 57.345 -0.374 0.000 1.274 182 W CB -1.264 27.918 29.460 -0.464 0.000 1.148 182 W HN 0.144 nan 8.180 nan 0.000 0.498 183 A N -0.023 122.386 122.820 -0.685 0.000 1.873 183 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 183 A C 1.757 179.321 177.584 -0.033 0.000 1.193 183 A CA 2.206 53.852 52.037 -0.652 0.000 0.629 183 A CB -1.526 17.031 19.000 -0.740 0.000 0.826 183 A HN 0.468 nan 8.150 nan 0.000 0.447 184 H N -1.122 117.923 119.070 -0.042 0.000 2.421 184 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 184 H C 2.145 177.482 175.328 0.015 0.000 1.087 184 H CA 1.426 57.489 56.048 0.025 0.000 1.330 184 H CB 0.069 29.808 29.762 -0.039 0.000 1.388 184 H HN 0.516 nan 8.280 nan 0.000 0.526 185 K N 0.296 120.724 120.400 0.047 0.000 2.147 185 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 185 K C 0.405 176.859 176.600 -0.244 0.000 1.049 185 K CA 1.118 57.313 56.287 -0.152 0.000 0.936 185 K CB 0.265 32.593 32.500 -0.287 0.000 0.722 185 K HN 0.483 nan 8.250 nan 0.000 0.446 186 H N -1.219 117.999 119.070 0.247 0.000 2.472 186 H HA 0.192 4.748 4.556 -0.000 0.000 0.287 186 H C 0.530 176.108 175.328 0.418 0.000 1.112 186 H CA 0.477 56.720 56.048 0.325 0.000 1.021 186 H CB 0.903 30.892 29.762 0.378 0.000 1.635 186 H HN 0.474 nan 8.280 nan 0.000 0.559 187 G N 0.847 109.878 108.800 0.386 0.000 2.143 187 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 187 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 187 G C -0.187 174.909 174.900 0.328 0.000 0.991 187 G CA -0.287 44.981 45.100 0.280 0.000 0.689 187 G HN 0.204 nan 8.290 nan 0.000 0.522 188 F N 0.850 120.967 119.950 0.278 0.000 2.375 188 F HA 0.583 5.110 4.527 0.000 0.000 0.333 188 F C 0.982 176.937 175.800 0.259 0.000 1.104 188 F CA -0.431 57.740 58.000 0.285 0.000 1.149 188 F CB 0.988 40.104 39.000 0.194 0.000 1.190 188 F HN -0.200 nan 8.300 nan 0.000 0.533 189 K N 2.132 122.772 120.400 0.399 0.000 2.159 189 K HA 0.601 4.921 4.320 -0.000 0.000 0.266 189 K C -1.029 175.659 176.600 0.147 0.000 0.975 189 K CA -0.595 55.836 56.287 0.240 0.000 0.865 189 K CB 2.038 34.652 32.500 0.189 0.000 1.087 189 K HN 0.312 nan 8.250 nan 0.000 0.446 190 V N 3.223 123.168 119.914 0.050 0.000 2.487 190 V HA 0.284 4.404 4.120 -0.000 0.000 0.298 190 V C -0.220 175.843 176.094 -0.051 0.000 1.028 190 V CA -0.894 61.387 62.300 -0.031 0.000 0.860 190 V CB 1.730 33.438 31.823 -0.192 0.000 0.991 190 V HN 0.636 nan 8.190 nan 0.000 0.427 191 Q N 3.572 123.353 119.800 -0.031 0.000 2.226 191 Q HA 0.775 5.115 4.340 -0.000 0.000 0.256 191 Q C -0.703 175.269 176.000 -0.046 0.000 0.962 191 Q CA -0.575 55.204 55.803 -0.040 0.000 0.887 191 Q CB 2.728 31.443 28.738 -0.039 0.000 1.282 191 Q HN 0.730 nan 8.270 nan 0.000 0.449 192 M N 1.469 121.039 119.600 -0.050 0.000 2.224 192 M HA 0.241 4.721 4.480 -0.000 0.000 0.281 192 M C -1.546 174.736 176.300 -0.030 0.000 1.025 192 M CA -0.668 54.619 55.300 -0.022 0.000 0.954 192 M CB 1.389 33.968 32.600 -0.034 0.000 1.639 192 M HN 0.804 nan 8.290 nan 0.000 0.461 193 H N 3.010 122.047 119.070 -0.054 0.000 3.046 193 H HA 0.245 4.801 4.556 -0.000 0.000 0.303 193 H C -1.187 174.156 175.328 0.026 0.000 1.002 193 H CA 1.345 57.364 56.048 -0.048 0.000 1.460 193 H CB 0.622 30.458 29.762 0.123 0.000 1.493 193 H HN 0.626 nan 8.280 nan 0.000 0.559 194 T N 4.649 118.984 114.554 -0.365 0.000 2.892 194 T HA 0.586 4.936 4.350 -0.000 0.000 0.311 194 T C 0.011 174.701 174.700 -0.018 0.000 1.033 194 T CA -0.089 61.955 62.100 -0.094 0.000 0.991 194 T CB 1.039 69.887 68.868 -0.034 0.000 0.981 194 T HN 1.041 nan 8.240 nan 0.000 0.457 195 G N 1.870 110.672 108.800 0.004 0.000 2.320 195 G HA2 0.408 4.368 3.960 -0.000 0.000 0.274 195 G HA3 0.408 4.368 3.960 -0.000 0.000 0.274 195 G C -0.107 174.858 174.900 0.109 0.000 1.324 195 G CA -0.477 44.640 45.100 0.027 0.000 0.957 195 G HN 0.832 nan 8.290 nan 0.000 0.481 196 G N 0.132 108.981 108.800 0.083 0.000 2.321 196 G HA2 0.583 4.543 3.960 -0.000 0.000 0.237 196 G HA3 0.583 4.543 3.960 -0.000 0.000 0.237 196 G C 0.495 175.517 174.900 0.204 0.000 1.282 196 G CA 1.520 46.684 45.100 0.106 0.000 0.886 196 G HN 1.664 nan 8.290 nan 0.000 0.528 197 T N -0.859 113.780 114.554 0.142 0.000 2.916 197 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 197 T C 1.093 175.812 174.700 0.032 0.000 1.064 197 T CA -0.589 61.567 62.100 0.093 0.000 1.011 197 T CB 1.902 70.810 68.868 0.067 0.000 1.152 197 T HN 0.182 nan 8.240 nan 0.000 0.510 198 S N 0.133 115.831 115.700 -0.003 0.000 2.603 198 S HA 0.156 4.626 4.470 -0.000 0.000 0.229 198 S C 0.610 175.209 174.600 -0.002 0.000 0.972 198 S CA 0.034 58.230 58.200 -0.006 0.000 0.935 198 S CB -0.853 62.336 63.200 -0.020 0.000 0.769 198 S HN 0.548 nan 8.310 nan 0.000 0.536 199 I N 2.101 122.673 120.570 0.003 0.000 2.301 199 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 199 I C -1.850 174.274 176.117 0.011 0.000 1.046 199 I CA -2.207 59.096 61.300 0.006 0.000 1.282 199 I CB 1.179 39.183 38.000 0.007 0.000 1.409 199 I HN -0.114 nan 8.210 nan 0.000 0.484 200 P HA -0.089 nan 4.420 nan 0.000 0.217 200 P C 1.609 178.915 177.300 0.010 0.000 1.150 200 P CA 0.949 64.054 63.100 0.008 0.000 0.832 200 P CB 0.275 31.978 31.700 0.005 0.000 0.787 201 G N -0.238 108.568 108.800 0.009 0.000 2.394 201 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 201 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 201 G C 0.623 175.531 174.900 0.013 0.000 1.176 201 G CA 0.760 45.866 45.100 0.009 0.000 0.786 201 G HN 0.421 nan 8.290 nan 0.000 0.533 202 S N 0.626 116.335 115.700 0.016 0.000 2.468 202 S HA 0.428 4.898 4.470 -0.000 0.000 0.190 202 S C 1.259 175.878 174.600 0.032 0.000 1.445 202 S CA 0.284 58.498 58.200 0.023 0.000 1.084 202 S CB 1.080 64.294 63.200 0.023 0.000 1.175 202 S HN 0.357 nan 8.310 nan 0.000 0.484 203 S N 1.061 116.779 115.700 0.030 0.000 2.402 203 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 203 S C 0.918 175.550 174.600 0.054 0.000 1.021 203 S CA 0.818 59.039 58.200 0.036 0.000 0.974 203 S CB -0.346 62.869 63.200 0.025 0.000 0.800 203 S HN 0.731 nan 8.310 nan 0.000 0.484 204 T N 0.559 115.146 114.554 0.055 0.000 2.916 204 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 204 T C -1.356 173.391 174.700 0.077 0.000 1.055 204 T CA -0.686 61.455 62.100 0.068 0.000 1.009 204 T CB 1.837 70.732 68.868 0.045 0.000 1.118 204 T HN 0.012 nan 8.240 nan 0.000 0.497 205 V N 4.581 124.551 119.914 0.094 0.000 2.370 205 V HA 0.470 4.590 4.120 -0.000 0.000 0.279 205 V C 1.006 177.139 176.094 0.064 0.000 1.029 205 V CA -0.627 61.727 62.300 0.090 0.000 0.870 205 V CB 1.058 32.956 31.823 0.126 0.000 0.984 205 V HN 1.130 nan 8.190 nan 0.000 0.451 206 T N 2.399 116.985 114.554 0.053 0.000 2.862 206 T HA 0.575 4.925 4.350 -0.000 0.000 0.276 206 T C 1.355 176.085 174.700 0.050 0.000 0.974 206 T CA 0.073 62.199 62.100 0.044 0.000 0.966 206 T CB 1.659 70.547 68.868 0.034 0.000 1.072 206 T HN 0.644 nan 8.240 nan 0.000 0.538 207 A N 0.231 123.077 122.820 0.044 0.000 1.969 207 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 207 A C 1.972 179.587 177.584 0.051 0.000 1.169 207 A CA 1.458 53.525 52.037 0.050 0.000 0.635 207 A CB -1.095 17.926 19.000 0.034 0.000 0.810 207 A HN 0.873 nan 8.150 nan 0.000 0.445 208 D N 0.558 120.981 120.400 0.038 0.000 2.123 208 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 208 D C 1.397 177.723 176.300 0.044 0.000 0.992 208 D CA 1.393 55.414 54.000 0.035 0.000 0.833 208 D CB -0.306 40.509 40.800 0.024 0.000 0.954 208 D HN 0.421 nan 8.370 nan 0.000 0.455 209 D N -0.002 120.425 120.400 0.045 0.000 2.104 209 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 209 D C 2.297 178.634 176.300 0.061 0.000 0.994 209 D CA 0.652 54.679 54.000 0.045 0.000 0.830 209 D CB -0.345 40.483 40.800 0.047 0.000 0.959 209 D HN 0.114 nan 8.370 nan 0.000 0.452 210 V N 1.466 121.433 119.914 0.088 0.000 2.307 210 V HA -0.204 3.915 4.120 -0.000 0.000 0.245 210 V C 2.607 178.843 176.094 0.236 0.000 1.045 210 V CA 1.098 63.483 62.300 0.142 0.000 1.024 210 V CB -0.400 31.525 31.823 0.170 0.000 0.651 210 V HN 0.157 nan 8.190 nan 0.000 0.449 211 I N -0.423 120.263 120.570 0.193 0.000 2.264 211 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 211 I C 2.548 178.756 176.117 0.153 0.000 1.111 211 I CA 1.682 63.094 61.300 0.187 0.000 1.382 211 I CB -0.438 37.602 38.000 0.066 0.000 1.060 211 I HN 0.278 nan 8.210 nan 0.000 0.418 212 K N 0.109 120.562 120.400 0.088 0.000 2.062 212 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 212 K C 2.112 178.730 176.600 0.031 0.000 1.051 212 K CA 1.742 58.057 56.287 0.047 0.000 0.941 212 K CB -0.213 32.300 32.500 0.021 0.000 0.719 212 K HN 0.289 nan 8.250 nan 0.000 0.440 213 T N 0.742 115.311 114.554 0.025 0.000 2.904 213 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 213 T C 0.056 174.725 174.700 -0.052 0.000 1.059 213 T CA 0.526 62.609 62.100 -0.027 0.000 1.137 213 T CB -0.052 68.795 68.868 -0.036 0.000 0.879 213 T HN 0.211 nan 8.240 nan 0.000 0.467 214 K N 0.786 121.162 120.400 -0.039 0.000 3.372 214 K HA -0.116 4.204 4.320 -0.000 0.000 0.272 214 K C -2.842 173.483 176.600 -0.459 0.000 1.037 214 K CA -0.058 56.111 56.287 -0.196 0.000 0.777 214 K CB -1.265 31.253 32.500 0.030 0.000 1.347 214 K HN 0.387 nan 8.250 nan 0.000 0.460 215 P HA 0.072 nan 4.420 nan 0.000 0.276 215 P C -0.010 176.912 177.300 -0.630 0.000 1.261 215 P CA -0.198 62.640 63.100 -0.436 0.000 0.800 215 P CB 0.675 32.197 31.700 -0.297 0.000 1.066 216 D N -0.830 119.420 120.400 -0.249 0.000 2.194 216 D HA 0.031 4.671 4.640 -0.000 0.000 0.204 216 D C 0.226 176.425 176.300 -0.168 0.000 0.964 216 D CA 1.285 55.165 54.000 -0.201 0.000 0.846 216 D CB 0.353 41.086 40.800 -0.111 0.000 0.962 216 D HN 0.077 nan 8.370 nan 0.000 0.490 217 V N 1.724 121.549 119.914 -0.149 0.000 2.531 217 V HA 0.156 4.276 4.120 -0.000 0.000 0.301 217 V C 0.026 176.098 176.094 -0.036 0.000 1.034 217 V CA -0.760 61.503 62.300 -0.062 0.000 0.865 217 V CB 2.638 34.437 31.823 -0.040 0.000 0.995 217 V HN -0.239 nan 8.190 nan 0.000 0.424 218 V N 4.342 124.275 119.914 0.031 0.000 2.352 218 V HA 0.174 4.294 4.120 -0.000 0.000 0.253 218 V C 0.764 176.855 176.094 -0.005 0.000 1.083 218 V CA 0.065 62.384 62.300 0.032 0.000 0.993 218 V CB 0.562 32.446 31.823 0.102 0.000 1.111 218 V HN 0.941 nan 8.190 nan 0.000 0.490 219 S N 4.076 119.727 115.700 -0.083 0.000 2.572 219 S HA 0.212 4.682 4.470 -0.000 0.000 0.279 219 S C 0.582 174.995 174.600 -0.312 0.000 1.341 219 S CA -0.305 57.822 58.200 -0.122 0.000 1.043 219 S CB -0.009 63.099 63.200 -0.153 0.000 0.887 219 S HN 1.270 nan 8.310 nan 0.000 0.516 220 H N -0.783 118.362 119.070 0.126 0.000 2.262 220 H HA -0.179 4.377 4.556 -0.000 0.000 0.319 220 H C 0.271 175.602 175.328 0.005 0.000 0.947 220 H CA 0.649 56.710 56.048 0.023 0.000 1.060 220 H CB -2.067 27.655 29.762 -0.066 0.000 1.605 220 H HN 0.604 nan 8.280 nan 0.000 0.346 221 I N 0.376 121.029 120.570 0.139 0.000 2.454 221 I HA -0.260 3.910 4.170 -0.000 0.000 0.254 221 I C 1.654 177.841 176.117 0.116 0.000 1.156 221 I CA 1.558 62.926 61.300 0.114 0.000 1.433 221 I CB -0.110 37.948 38.000 0.097 0.000 1.082 221 I HN 0.749 nan 8.210 nan 0.000 0.432 222 N N 1.062 119.833 118.700 0.120 0.000 2.362 222 N HA 0.124 4.864 4.740 -0.000 0.000 0.204 222 N C 0.502 176.037 175.510 0.042 0.000 1.166 222 N CA 0.847 53.948 53.050 0.085 0.000 0.831 222 N CB 0.011 38.551 38.487 0.088 0.000 1.008 222 N HN 0.340 nan 8.380 nan 0.000 0.472 223 G N -1.367 107.460 108.800 0.045 0.000 2.692 223 G HA2 0.154 4.114 3.960 -0.000 0.000 0.686 223 G HA3 0.154 4.114 3.960 -0.000 0.000 0.686 223 G C -0.246 174.459 174.900 -0.326 0.000 1.243 223 G CA -0.545 44.497 45.100 -0.096 0.000 0.782 223 G HN 0.594 nan 8.290 nan 0.000 0.625 224 G N 0.626 109.018 108.800 -0.680 0.000 4.876 224 G HA2 0.698 4.658 3.960 -0.000 0.000 0.304 224 G HA3 0.698 4.658 3.960 -0.000 0.000 0.304 224 G C -0.939 173.799 174.900 -0.269 0.000 1.396 224 G CA 0.007 44.695 45.100 -0.687 0.000 0.978 224 G HN 0.729 nan 8.290 nan 0.000 0.565 225 P HA 0.148 nan 4.420 nan 0.000 0.267 225 P C 0.301 177.540 177.300 -0.102 0.000 1.289 225 P CA 0.152 63.173 63.100 -0.132 0.000 0.866 225 P CB 0.734 32.390 31.700 -0.073 0.000 1.309 226 T N 1.411 115.911 114.554 -0.091 0.000 2.749 226 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 226 T C 0.395 175.068 174.700 -0.044 0.000 0.936 226 T CA -0.176 61.896 62.100 -0.047 0.000 1.060 226 T CB 1.034 69.893 68.868 -0.015 0.000 0.904 226 T HN 0.089 nan 8.240 nan 0.000 0.500 227 A N 4.111 126.916 122.820 -0.025 0.000 2.316 227 A HA 0.690 5.010 4.320 -0.000 0.000 0.284 227 A C 0.703 178.288 177.584 0.000 0.000 1.115 227 A CA -0.958 51.075 52.037 -0.008 0.000 0.812 227 A CB 0.024 19.022 19.000 -0.003 0.000 1.064 227 A HN 0.979 nan 8.150 nan 0.000 0.489 228 I N 0.171 120.749 120.570 0.014 0.000 3.194 228 I HA 0.375 4.545 4.170 -0.000 0.000 0.283 228 I C 0.756 176.866 176.117 -0.012 0.000 1.199 228 I CA -0.253 61.054 61.300 0.012 0.000 1.328 228 I CB 0.423 38.440 38.000 0.028 0.000 1.404 228 I HN 0.668 nan 8.210 nan 0.000 0.618 229 S N 2.254 117.941 115.700 -0.022 0.000 2.593 229 S HA 0.158 4.628 4.470 -0.000 0.000 0.269 229 S C 1.238 175.786 174.600 -0.087 0.000 1.334 229 S CA -0.359 57.807 58.200 -0.057 0.000 1.015 229 S CB 1.535 64.708 63.200 -0.044 0.000 0.912 229 S HN 0.838 nan 8.310 nan 0.000 0.541 230 V N -0.332 119.467 119.914 -0.191 0.000 2.469 230 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 230 V C 2.229 178.271 176.094 -0.087 0.000 1.064 230 V CA 1.861 63.970 62.300 -0.318 0.000 1.066 230 V CB -1.677 29.704 31.823 -0.737 0.000 0.667 230 V HN 0.817 nan 8.190 nan 0.000 0.461 231 Q N 0.419 120.185 119.800 -0.056 0.000 2.124 231 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 231 Q C 2.330 178.341 176.000 0.019 0.000 0.977 231 Q CA 1.903 57.704 55.803 -0.003 0.000 0.850 231 Q CB -0.390 28.342 28.738 -0.010 0.000 0.901 231 Q HN 0.673 nan 8.270 nan 0.000 0.429 232 E N -0.317 119.891 120.200 0.012 0.000 2.152 232 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 232 E C 2.106 178.734 176.600 0.047 0.000 0.983 232 E CA 0.606 57.022 56.400 0.027 0.000 0.818 232 E CB -0.185 29.529 29.700 0.024 0.000 0.758 232 E HN 0.176 nan 8.360 nan 0.000 0.467 233 V N 2.256 122.210 119.914 0.065 0.000 2.261 233 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 233 V C 1.805 177.971 176.094 0.120 0.000 1.047 233 V CA 2.099 64.468 62.300 0.116 0.000 1.015 233 V CB -0.546 31.397 31.823 0.201 0.000 0.642 233 V HN 0.121 nan 8.190 nan 0.000 0.446 234 D N -0.121 120.366 120.400 0.145 0.000 2.133 234 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 234 D C 2.399 178.725 176.300 0.043 0.000 1.001 234 D CA 1.521 55.585 54.000 0.106 0.000 0.844 234 D CB -0.307 40.558 40.800 0.109 0.000 0.944 234 D HN 0.398 nan 8.370 nan 0.000 0.447 235 R N -0.076 120.443 120.500 0.032 0.000 2.092 235 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 235 R C 2.601 178.891 176.300 -0.016 0.000 1.119 235 R CA 0.579 56.681 56.100 0.005 0.000 0.970 235 R CB -0.263 30.042 30.300 0.008 0.000 0.864 235 R HN 0.269 nan 8.270 nan 0.000 0.440 236 I N 0.585 121.157 120.570 0.003 0.000 2.252 236 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 236 I C 2.657 178.744 176.117 -0.051 0.000 1.102 236 I CA 1.212 62.505 61.300 -0.012 0.000 1.385 236 I CB -0.121 37.906 38.000 0.044 0.000 1.064 236 I HN 0.204 nan 8.210 nan 0.000 0.414 237 M N 0.321 119.910 119.600 -0.020 0.000 2.175 237 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 237 M C 1.221 177.484 176.300 -0.063 0.000 1.063 237 M CA 1.915 57.194 55.300 -0.035 0.000 1.119 237 M CB -0.013 32.579 32.600 -0.013 0.000 1.377 237 M HN 0.116 nan 8.290 nan 0.000 0.415 238 D N -0.380 119.987 120.400 -0.054 0.000 2.327 238 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 238 D C 1.090 177.340 176.300 -0.084 0.000 0.989 238 D CA 0.889 54.854 54.000 -0.058 0.000 0.873 238 D CB 0.112 40.892 40.800 -0.034 0.000 0.955 238 D HN 0.498 nan 8.370 nan 0.000 0.515 239 E N -0.271 119.865 120.200 -0.106 0.000 2.498 239 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 239 E C 0.383 176.844 176.600 -0.232 0.000 1.013 239 E CA 0.129 56.452 56.400 -0.128 0.000 0.927 239 E CB 1.005 30.652 29.700 -0.088 0.000 1.012 239 E HN 0.164 nan 8.360 nan 0.000 0.482 240 T N -1.354 113.002 114.554 -0.329 0.000 2.865 240 T HA 0.211 4.561 4.350 -0.000 0.000 0.294 240 T C -0.339 174.084 174.700 -0.462 0.000 1.119 240 T CA -0.861 60.854 62.100 -0.641 0.000 1.007 240 T CB 1.835 69.934 68.868 -1.282 0.000 1.225 240 T HN -0.090 nan 8.240 nan 0.000 0.515 241 D N 0.003 120.110 120.400 -0.489 0.000 2.501 241 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 241 D C -0.366 175.921 176.300 -0.022 0.000 1.198 241 D CA -0.496 53.390 54.000 -0.189 0.000 0.830 241 D CB -0.465 40.277 40.800 -0.096 0.000 1.014 241 D HN 0.346 nan 8.370 nan 0.000 0.496 242 F N 2.094 122.025 119.950 -0.031 0.000 2.450 242 F HA 0.478 5.005 4.527 0.000 0.000 0.339 242 F C 1.461 177.240 175.800 -0.034 0.000 1.146 242 F CA -1.921 56.058 58.000 -0.034 0.000 1.267 242 F CB 0.007 38.994 39.000 -0.022 0.000 1.178 242 F HN -0.038 nan 8.300 nan 0.000 0.585 243 A N 3.778 126.693 122.820 0.158 0.000 2.498 243 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 243 A C -0.115 177.517 177.584 0.079 0.000 1.068 243 A CA -0.267 51.809 52.037 0.066 0.000 0.766 243 A CB -0.168 18.838 19.000 0.010 0.000 1.003 243 A HN 0.743 nan 8.150 nan 0.000 0.497 244 M N 2.425 122.055 119.600 0.050 0.000 2.044 244 M HA 0.237 4.717 4.480 -0.000 0.000 0.333 244 M C -0.056 176.278 176.300 0.057 0.000 1.004 244 M CA 0.115 55.450 55.300 0.059 0.000 0.954 244 M CB 1.285 33.913 32.600 0.046 0.000 1.468 244 M HN 0.845 nan 8.290 nan 0.000 0.414 245 E N 4.606 124.857 120.200 0.085 0.000 2.130 245 E HA 0.360 4.710 4.350 -0.000 0.000 0.284 245 E C -1.183 175.514 176.600 0.161 0.000 1.018 245 E CA -0.333 56.141 56.400 0.124 0.000 0.817 245 E CB 0.911 30.702 29.700 0.151 0.000 1.078 245 E HN 0.658 nan 8.360 nan 0.000 0.396 246 I N 5.657 126.357 120.570 0.216 0.000 2.342 246 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 246 I C 0.116 176.399 176.117 0.277 0.000 1.010 246 I CA -0.798 60.662 61.300 0.267 0.000 1.308 246 I CB 1.277 39.498 38.000 0.368 0.000 1.400 246 I HN 0.339 nan 8.210 nan 0.000 0.488 247 V N 3.253 123.260 119.914 0.155 0.000 2.667 247 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 247 V C 0.569 176.670 176.094 0.011 0.000 1.048 247 V CA -0.672 61.673 62.300 0.075 0.000 0.928 247 V CB 1.800 33.624 31.823 0.001 0.000 1.004 247 V HN 0.799 nan 8.190 nan 0.000 0.444 248 Q N 2.461 122.245 119.800 -0.026 0.000 2.079 248 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 248 Q C 1.209 177.185 176.000 -0.040 0.000 0.974 248 Q CA 2.290 58.060 55.803 -0.054 0.000 0.840 248 Q CB -0.593 28.109 28.738 -0.060 0.000 0.898 248 Q HN 0.911 nan 8.270 nan 0.000 0.430 249 C N 1.702 120.978 119.300 -0.041 0.000 2.882 249 C HA 0.735 5.194 4.460 -0.000 0.000 0.492 249 C C 0.670 175.625 174.990 -0.058 0.000 1.279 249 C CA -0.269 58.722 59.018 -0.045 0.000 1.551 249 C CB -1.462 26.253 27.740 -0.041 0.000 2.037 249 C HN 0.527 nan 8.230 nan 0.000 0.625 250 G N 0.230 109.005 108.800 -0.042 0.000 2.921 250 G HA2 0.316 4.276 3.960 -0.000 0.000 0.291 250 G HA3 0.316 4.276 3.960 -0.000 0.000 0.291 250 G C -1.053 173.835 174.900 -0.020 0.000 1.370 250 G CA -0.365 44.711 45.100 -0.040 0.000 0.847 250 G HN 0.245 nan 8.290 nan 0.000 0.532 251 N N 1.283 119.976 118.700 -0.011 0.000 2.431 251 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 251 N C -1.197 174.323 175.510 0.018 0.000 1.184 251 N CA -1.596 51.453 53.050 -0.000 0.000 0.943 251 N CB 1.870 40.356 38.487 -0.001 0.000 1.080 251 N HN 0.064 nan 8.380 nan 0.000 0.477 252 P HA -0.101 nan 4.420 nan 0.000 0.220 252 P C 1.079 178.403 177.300 0.041 0.000 1.152 252 P CA 0.971 64.085 63.100 0.023 0.000 0.812 252 P CB 0.513 32.219 31.700 0.010 0.000 0.792 253 K N -0.050 120.371 120.400 0.035 0.000 2.057 253 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 253 K C 2.024 178.673 176.600 0.083 0.000 1.050 253 K CA 1.138 57.454 56.287 0.048 0.000 0.935 253 K CB -0.271 32.243 32.500 0.023 0.000 0.715 253 K HN -0.070 nan 8.250 nan 0.000 0.439 254 I N 1.361 121.972 120.570 0.068 0.000 2.439 254 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 254 I C 2.484 178.692 176.117 0.152 0.000 1.139 254 I CA 1.114 62.478 61.300 0.106 0.000 1.438 254 I CB -1.404 36.630 38.000 0.057 0.000 1.085 254 I HN 0.203 nan 8.210 nan 0.000 0.427 255 A N 0.822 123.710 122.820 0.113 0.000 1.902 255 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 255 A C 2.129 179.787 177.584 0.124 0.000 1.181 255 A CA 2.270 54.380 52.037 0.121 0.000 0.623 255 A CB -0.811 18.249 19.000 0.100 0.000 0.818 255 A HN 0.440 nan 8.150 nan 0.000 0.443 256 D N -2.084 118.383 120.400 0.113 0.000 2.117 256 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 256 D C 1.753 178.118 176.300 0.108 0.000 0.987 256 D CA 1.536 55.595 54.000 0.099 0.000 0.829 256 D CB -0.308 40.544 40.800 0.086 0.000 0.961 256 D HN 0.505 nan 8.370 nan 0.000 0.460 257 Y N 0.392 120.710 120.300 0.030 0.000 2.145 257 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 257 Y C 2.173 178.089 175.900 0.026 0.000 1.145 257 Y CA 1.548 59.662 58.100 0.024 0.000 1.148 257 Y CB -0.450 38.022 38.460 0.020 0.000 0.981 257 Y HN -0.080 nan 8.280 nan 0.000 0.507 258 V N 0.380 120.365 119.914 0.117 0.000 2.287 258 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 258 V C 2.650 178.723 176.094 -0.035 0.000 1.053 258 V CA 1.911 64.232 62.300 0.036 0.000 1.027 258 V CB -1.576 30.311 31.823 0.107 0.000 0.646 258 V HN 0.581 nan 8.190 nan 0.000 0.447 259 A N -0.193 122.632 122.820 0.007 0.000 1.877 259 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 259 A C 2.375 179.932 177.584 -0.044 0.000 1.186 259 A CA 1.842 53.881 52.037 0.003 0.000 0.620 259 A CB -0.494 18.539 19.000 0.055 0.000 0.822 259 A HN 0.499 nan 8.150 nan 0.000 0.443 260 R N -1.198 119.260 120.500 -0.071 0.000 2.075 260 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 260 R C 2.532 178.740 176.300 -0.154 0.000 1.126 260 R CA 1.488 57.532 56.100 -0.095 0.000 0.963 260 R CB -0.251 30.000 30.300 -0.082 0.000 0.858 260 R HN 0.529 nan 8.270 nan 0.000 0.435 261 R N 0.425 120.764 120.500 -0.268 0.000 2.090 261 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 261 R C 2.124 178.328 176.300 -0.159 0.000 1.110 261 R CA 1.158 57.087 56.100 -0.284 0.000 0.973 261 R CB -0.102 29.897 30.300 -0.501 0.000 0.869 261 R HN 0.194 nan 8.270 nan 0.000 0.440 262 A N 0.749 123.495 122.820 -0.123 0.000 1.933 262 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 262 A C 2.297 179.842 177.584 -0.064 0.000 1.175 262 A CA 1.653 53.644 52.037 -0.077 0.000 0.628 262 A CB -0.656 18.310 19.000 -0.057 0.000 0.814 262 A HN 0.502 nan 8.150 nan 0.000 0.444 263 A N -0.105 122.677 122.820 -0.063 0.000 1.902 263 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 263 A C 1.904 179.459 177.584 -0.048 0.000 1.181 263 A CA 1.652 53.661 52.037 -0.047 0.000 0.623 263 A CB -0.538 18.440 19.000 -0.038 0.000 0.818 263 A HN 0.629 nan 8.150 nan 0.000 0.443 264 E N -0.337 119.826 120.200 -0.061 0.000 2.110 264 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 264 E C 1.212 177.783 176.600 -0.049 0.000 0.988 264 E CA 1.050 57.417 56.400 -0.055 0.000 0.804 264 E CB -0.009 29.650 29.700 -0.068 0.000 0.745 264 E HN 0.321 nan 8.360 nan 0.000 0.458 265 K N -0.427 119.939 120.400 -0.056 0.000 2.387 265 K HA 0.108 4.428 4.320 -0.000 0.000 0.198 265 K C 0.696 177.271 176.600 -0.043 0.000 1.022 265 K CA 0.574 56.831 56.287 -0.049 0.000 1.128 265 K CB 1.025 33.492 32.500 -0.055 0.000 0.853 265 K HN 0.234 nan 8.250 nan 0.000 0.523 266 G N 2.539 111.315 108.800 -0.041 0.000 2.273 266 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 266 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 266 G C 0.312 175.190 174.900 -0.038 0.000 1.047 266 G CA 0.180 45.258 45.100 -0.035 0.000 0.869 266 G HN 0.264 nan 8.290 nan 0.000 0.502 267 Q N -0.914 118.861 119.800 -0.043 0.000 2.179 267 Q HA 0.332 4.672 4.340 -0.000 0.000 0.213 267 Q C 2.484 178.458 176.000 -0.044 0.000 0.833 267 Q CA -0.266 55.511 55.803 -0.043 0.000 0.990 267 Q CB 0.255 28.965 28.738 -0.046 0.000 1.132 267 Q HN 0.642 nan 8.270 nan 0.000 0.493 268 L N -0.340 120.856 121.223 -0.045 0.000 2.191 268 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 268 L C 2.010 178.843 176.870 -0.061 0.000 1.103 268 L CA 1.355 56.163 54.840 -0.052 0.000 0.769 268 L CB -0.454 41.578 42.059 -0.044 0.000 0.908 268 L HN 0.286 nan 8.230 nan 0.000 0.438 269 G N -0.587 108.184 108.800 -0.047 0.000 2.498 269 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 269 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 269 G C 1.750 176.623 174.900 -0.046 0.000 1.119 269 G CA 0.130 45.204 45.100 -0.044 0.000 0.766 269 G HN 0.291 nan 8.290 nan 0.000 0.552 270 R N -0.558 119.916 120.500 -0.044 0.000 2.280 270 R HA 0.147 4.487 4.340 -0.000 0.000 0.195 270 R C 0.050 176.324 176.300 -0.044 0.000 0.935 270 R CA -0.120 55.961 56.100 -0.032 0.000 1.033 270 R CB 0.382 30.670 30.300 -0.019 0.000 0.964 270 R HN 0.210 nan 8.270 nan 0.000 0.489 271 V N 3.800 123.664 119.914 -0.083 0.000 2.488 271 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 271 V C 0.320 176.282 176.094 -0.219 0.000 1.046 271 V CA -0.244 61.978 62.300 -0.131 0.000 0.986 271 V CB 0.961 32.687 31.823 -0.162 0.000 0.989 271 V HN 0.145 nan 8.190 nan 0.000 0.475 272 I N 0.983 121.449 120.570 -0.173 0.000 2.828 272 I HA 0.698 4.868 4.170 -0.000 0.000 0.302 272 I C -1.428 174.650 176.117 -0.064 0.000 1.101 272 I CA -0.737 60.472 61.300 -0.152 0.000 1.031 272 I CB 2.365 40.375 38.000 0.016 0.000 1.231 272 I HN 0.250 nan 8.210 nan 0.000 0.427 273 F N 2.541 122.541 119.950 0.083 0.000 2.436 273 F HA 0.864 5.390 4.527 -0.000 0.000 0.340 273 F C 0.731 176.584 175.800 0.088 0.000 1.113 273 F CA -0.956 57.090 58.000 0.076 0.000 1.022 273 F CB 1.797 40.833 39.000 0.060 0.000 1.128 273 F HN 0.741 nan 8.300 nan 0.000 0.466 274 G N 2.197 111.183 108.800 0.310 0.000 2.733 274 G HA2 0.292 4.252 3.960 -0.000 0.000 0.288 274 G HA3 0.292 4.252 3.960 -0.000 0.000 0.288 274 G C -0.124 174.849 174.900 0.122 0.000 1.373 274 G CA -0.664 44.563 45.100 0.212 0.000 0.895 274 G HN 0.563 nan 8.290 nan 0.000 0.479 275 N N -0.929 117.827 118.700 0.093 0.000 2.387 275 N HA 0.075 4.815 4.740 -0.000 0.000 0.176 275 N C 0.066 175.560 175.510 -0.027 0.000 1.022 275 N CA 0.444 53.514 53.050 0.034 0.000 0.883 275 N CB 0.311 38.831 38.487 0.056 0.000 1.019 275 N HN 0.578 nan 8.380 nan 0.000 0.435 276 D N -0.179 120.168 120.400 -0.089 0.000 2.812 276 D HA -0.184 4.456 4.640 -0.000 0.000 0.237 276 D C -1.244 175.109 176.300 0.089 0.000 1.162 276 D CA 0.760 54.654 54.000 -0.175 0.000 0.740 276 D CB -0.978 39.568 40.800 -0.423 0.000 1.000 276 D HN 0.363 nan 8.370 nan 0.000 0.416 277 A N 0.938 123.848 122.820 0.150 0.000 2.587 277 A HA 0.780 5.100 4.320 -0.000 0.000 0.293 277 A C -2.818 174.841 177.584 0.126 0.000 1.087 277 A CA -1.394 50.716 52.037 0.121 0.000 0.692 277 A CB 1.607 20.630 19.000 0.038 0.000 1.291 277 A HN 0.078 nan 8.150 nan 0.000 0.407 278 P HA 0.294 nan 4.420 nan 0.000 0.266 278 P C -0.066 177.274 177.300 0.067 0.000 1.195 278 P CA 0.477 63.518 63.100 -0.099 0.000 0.768 278 P CB 0.832 32.343 31.700 -0.316 0.000 0.838 279 S N 0.171 115.851 115.700 -0.034 0.000 2.727 279 S HA 0.541 5.011 4.470 -0.000 0.000 0.278 279 S C 1.287 175.842 174.600 -0.075 0.000 1.186 279 S CA -0.230 57.970 58.200 0.000 0.000 0.836 279 S CB 0.744 63.985 63.200 0.070 0.000 1.186 279 S HN 0.406 nan 8.310 nan 0.000 0.499 280 G N 0.606 109.376 108.800 -0.050 0.000 2.450 280 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 280 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 280 G C 1.058 175.927 174.900 -0.052 0.000 1.130 280 G CA 1.648 46.714 45.100 -0.058 0.000 0.760 280 G HN 0.759 nan 8.290 nan 0.000 0.557 281 T N -0.063 114.467 114.554 -0.041 0.000 2.746 281 T HA 0.336 4.686 4.350 -0.000 0.000 0.267 281 T C 1.327 176.002 174.700 -0.043 0.000 1.039 281 T CA 1.749 63.827 62.100 -0.038 0.000 1.142 281 T CB -0.218 68.630 68.868 -0.032 0.000 0.866 281 T HN 0.879 nan 8.240 nan 0.000 0.444 282 G N -0.065 108.703 108.800 -0.053 0.000 2.366 282 G HA2 0.344 4.304 3.960 -0.000 0.000 0.190 282 G HA3 0.344 4.304 3.960 -0.000 0.000 0.190 282 G C -2.392 172.466 174.900 -0.070 0.000 1.299 282 G CA -0.768 44.295 45.100 -0.063 0.000 1.056 282 G HN 0.251 nan 8.290 nan 0.000 0.468 283 L N 0.549 121.740 121.223 -0.054 0.000 2.476 283 L HA 0.788 5.128 4.340 -0.000 0.000 0.269 283 L C -0.938 175.933 176.870 0.003 0.000 0.965 283 L CA -0.685 54.131 54.840 -0.041 0.000 0.845 283 L CB 1.474 43.485 42.059 -0.080 0.000 1.259 283 L HN 0.563 nan 8.230 nan 0.000 0.403 284 I N 7.340 127.924 120.570 0.025 0.000 2.623 284 I HA 0.305 4.475 4.170 -0.000 0.000 0.275 284 I C -1.435 174.711 176.117 0.049 0.000 1.108 284 I CA -1.187 60.129 61.300 0.026 0.000 1.120 284 I CB 1.665 39.668 38.000 0.005 0.000 1.249 284 I HN 0.434 nan 8.210 nan 0.000 0.500 285 P HA -0.136 nan 4.420 nan 0.000 0.219 285 P C 1.127 178.461 177.300 0.057 0.000 1.146 285 P CA 1.284 64.433 63.100 0.081 0.000 0.808 285 P CB 0.423 32.176 31.700 0.087 0.000 0.779 286 L N -1.079 120.167 121.223 0.037 0.000 2.653 286 L HA 0.213 4.553 4.340 -0.000 0.000 0.232 286 L C 2.395 179.263 176.870 -0.003 0.000 1.169 286 L CA 0.165 55.017 54.840 0.021 0.000 0.951 286 L CB -0.841 41.228 42.059 0.016 0.000 1.181 286 L HN -0.006 nan 8.230 nan 0.000 0.460 287 G N 0.814 109.614 108.800 0.000 0.000 2.418 287 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 287 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 287 G C 1.468 176.326 174.900 -0.071 0.000 1.158 287 G CA 0.416 45.498 45.100 -0.029 0.000 0.771 287 G HN 0.187 nan 8.290 nan 0.000 0.545 288 I N 0.769 121.316 120.570 -0.039 0.000 2.286 288 I HA -0.014 4.156 4.170 -0.000 0.000 0.245 288 I C 2.840 178.895 176.117 -0.104 0.000 1.104 288 I CA 0.607 61.868 61.300 -0.064 0.000 1.397 288 I CB -1.205 36.821 38.000 0.043 0.000 1.072 288 I HN 0.152 nan 8.210 nan 0.000 0.417 289 L N 0.322 121.518 121.223 -0.044 0.000 2.042 289 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 289 L C 2.842 179.664 176.870 -0.081 0.000 1.076 289 L CA 1.503 56.320 54.840 -0.038 0.000 0.749 289 L CB -0.576 41.478 42.059 -0.007 0.000 0.893 289 L HN 0.187 nan 8.230 nan 0.000 0.432 290 R N -0.338 120.106 120.500 -0.093 0.000 2.081 290 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 290 R C 2.150 178.338 176.300 -0.187 0.000 1.131 290 R CA 1.479 57.515 56.100 -0.106 0.000 0.960 290 R CB -0.391 29.861 30.300 -0.080 0.000 0.856 290 R HN 0.382 nan 8.270 nan 0.000 0.436 291 N N 0.594 119.092 118.700 -0.337 0.000 2.069 291 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 291 N C 1.733 176.881 175.510 -0.604 0.000 1.031 291 N CA 1.625 54.282 53.050 -0.655 0.000 0.852 291 N CB -0.159 37.538 38.487 -1.316 0.000 1.018 291 N HN 0.214 nan 8.380 nan 0.000 0.423 292 M N -0.295 119.064 119.600 -0.402 0.000 2.086 292 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 292 M C 2.324 178.622 176.300 -0.004 0.000 1.067 292 M CA 1.212 56.488 55.300 -0.040 0.000 1.116 292 M CB -0.399 32.235 32.600 0.057 0.000 1.348 292 M HN 0.166 nan 8.290 nan 0.000 0.407 293 C N -0.102 119.174 119.300 -0.038 0.000 2.429 293 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 293 C C 2.807 177.789 174.990 -0.012 0.000 1.262 293 C CA 0.976 59.985 59.018 -0.014 0.000 1.733 293 C CB -1.147 26.581 27.740 -0.019 0.000 2.010 293 C HN 0.592 nan 8.230 nan 0.000 0.483 294 Q N 0.592 120.368 119.800 -0.041 0.000 2.030 294 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 294 Q C 2.173 178.181 176.000 0.014 0.000 0.986 294 Q CA 1.731 57.519 55.803 -0.025 0.000 0.843 294 Q CB -0.093 28.611 28.738 -0.056 0.000 0.904 294 Q HN 0.506 nan 8.270 nan 0.000 0.420 295 I N 0.838 121.432 120.570 0.040 0.000 2.226 295 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 295 I C 2.462 178.631 176.117 0.086 0.000 1.100 295 I CA 1.390 62.756 61.300 0.110 0.000 1.374 295 I CB -1.769 36.391 38.000 0.266 0.000 1.057 295 I HN 0.293 nan 8.210 nan 0.000 0.413 296 A N 0.968 123.835 122.820 0.078 0.000 1.873 296 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 296 A C 2.500 180.107 177.584 0.038 0.000 1.186 296 A CA 2.298 54.370 52.037 0.058 0.000 0.616 296 A CB -0.793 18.240 19.000 0.056 0.000 0.823 296 A HN 0.540 nan 8.150 nan 0.000 0.442 297 S N -2.002 113.716 115.700 0.029 0.000 2.470 297 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 297 S C 1.611 176.223 174.600 0.021 0.000 1.006 297 S CA 1.205 59.417 58.200 0.021 0.000 0.934 297 S CB -0.058 63.151 63.200 0.014 0.000 0.778 297 S HN 0.333 nan 8.310 nan 0.000 0.517 298 M N 0.709 120.324 119.600 0.025 0.000 2.538 298 M HA 0.360 4.840 4.480 -0.000 0.000 0.259 298 M C 1.040 177.358 176.300 0.030 0.000 1.217 298 M CA 0.495 55.810 55.300 0.025 0.000 1.131 298 M CB -0.471 32.143 32.600 0.024 0.000 1.382 298 M HN 0.253 nan 8.290 nan 0.000 0.520 299 S N 0.174 115.896 115.700 0.036 0.000 2.554 299 S HA 0.074 4.543 4.470 -0.000 0.000 0.226 299 S C 0.180 174.796 174.600 0.025 0.000 0.980 299 S CA -0.127 58.093 58.200 0.034 0.000 0.939 299 S CB 0.188 63.416 63.200 0.048 0.000 0.832 299 S HN 0.469 nan 8.310 nan 0.000 0.486 300 D N 1.349 121.764 120.400 0.025 0.000 2.800 300 D HA -0.156 4.484 4.640 -0.000 0.000 0.232 300 D C -0.688 175.623 176.300 0.019 0.000 1.137 300 D CA 0.389 54.400 54.000 0.019 0.000 0.718 300 D CB -1.329 39.478 40.800 0.011 0.000 1.084 300 D HN 0.236 nan 8.370 nan 0.000 0.432 301 I N 1.073 121.661 120.570 0.030 0.000 2.353 301 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 301 I C 0.713 176.850 176.117 0.034 0.000 0.992 301 I CA -0.544 60.775 61.300 0.031 0.000 1.268 301 I CB 0.992 39.021 38.000 0.048 0.000 1.387 301 I HN -0.020 nan 8.210 nan 0.000 0.478 302 D N 9.066 129.480 120.400 0.025 0.000 2.533 302 D HA -0.010 4.630 4.640 -0.000 0.000 0.236 302 D C -1.249 175.073 176.300 0.036 0.000 1.137 302 D CA -0.963 53.051 54.000 0.025 0.000 0.867 302 D CB 0.621 41.431 40.800 0.017 0.000 1.170 302 D HN 0.342 nan 8.370 nan 0.000 0.474 303 P HA -0.150 nan 4.420 nan 0.000 0.220 303 P C 0.793 178.122 177.300 0.050 0.000 1.148 303 P CA 1.079 64.208 63.100 0.048 0.000 0.803 303 P CB 0.482 32.205 31.700 0.038 0.000 0.782 304 E N -0.220 120.001 120.200 0.036 0.000 2.153 304 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 304 E C 2.071 178.689 176.600 0.030 0.000 0.988 304 E CA 0.861 57.279 56.400 0.031 0.000 0.811 304 E CB -1.021 28.692 29.700 0.021 0.000 0.746 304 E HN 0.098 nan 8.360 nan 0.000 0.466 305 V N 0.559 120.490 119.914 0.027 0.000 2.488 305 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 305 V C 2.157 178.266 176.094 0.026 0.000 1.046 305 V CA 1.338 63.648 62.300 0.015 0.000 1.053 305 V CB -0.642 31.184 31.823 0.006 0.000 0.679 305 V HN 0.317 nan 8.190 nan 0.000 0.458 306 A N 0.286 123.149 122.820 0.071 0.000 1.908 306 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 306 A C 2.399 180.088 177.584 0.175 0.000 1.181 306 A CA 2.211 54.344 52.037 0.160 0.000 0.627 306 A CB -0.722 18.393 19.000 0.191 0.000 0.818 306 A HN 0.337 nan 8.150 nan 0.000 0.445 307 V N -0.731 119.251 119.914 0.113 0.000 2.332 307 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 307 V C 2.656 178.789 176.094 0.066 0.000 1.055 307 V CA 2.093 64.453 62.300 0.099 0.000 1.038 307 V CB -1.197 30.665 31.823 0.066 0.000 0.651 307 V HN 0.728 nan 8.190 nan 0.000 0.450 308 C N -0.338 118.978 119.300 0.027 0.000 2.413 308 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 308 C C 2.812 177.771 174.990 -0.052 0.000 1.265 308 C CA 1.286 60.301 59.018 -0.005 0.000 1.752 308 C CB -1.065 26.665 27.740 -0.017 0.000 1.998 308 C HN 0.543 nan 8.230 nan 0.000 0.489 309 M N 0.836 120.357 119.600 -0.132 0.000 2.279 309 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 309 M C 2.135 178.260 176.300 -0.293 0.000 1.062 309 M CA 1.752 56.821 55.300 -0.385 0.000 1.099 309 M CB -0.302 31.776 32.600 -0.870 0.000 1.394 309 M HN 0.439 nan 8.290 nan 0.000 0.426 310 A N -0.638 122.199 122.820 0.028 0.000 2.267 310 A HA 0.080 4.400 4.320 -0.000 0.000 0.213 310 A C 1.746 179.406 177.584 0.126 0.000 1.192 310 A CA 1.080 53.250 52.037 0.222 0.000 0.851 310 A CB -0.315 18.895 19.000 0.350 0.000 0.881 310 A HN 0.514 nan 8.150 nan 0.000 0.494 311 T N -5.426 109.170 114.554 0.071 0.000 3.212 311 T HA 0.315 4.665 4.350 -0.000 0.000 0.157 311 T C 1.951 176.683 174.700 0.053 0.000 0.908 311 T CA 1.013 63.153 62.100 0.066 0.000 0.954 311 T CB -0.727 68.176 68.868 0.059 0.000 1.709 311 T HN 0.229 nan 8.240 nan 0.000 0.335 312 G N 1.773 110.594 108.800 0.035 0.000 2.422 312 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 312 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 312 G C 1.498 176.412 174.900 0.023 0.000 1.146 312 G CA 0.992 46.109 45.100 0.029 0.000 0.769 312 G HN 0.534 nan 8.290 nan 0.000 0.547 313 N N 0.994 119.695 118.700 0.002 0.000 2.149 313 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 313 N C 2.485 178.011 175.510 0.026 0.000 1.019 313 N CA 1.466 54.510 53.050 -0.010 0.000 0.857 313 N CB -0.325 38.125 38.487 -0.061 0.000 0.997 313 N HN 0.259 nan 8.380 nan 0.000 0.426 314 S N -0.530 115.205 115.700 0.059 0.000 2.377 314 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 314 S C 2.091 176.816 174.600 0.209 0.000 1.030 314 S CA 1.470 59.756 58.200 0.144 0.000 0.970 314 S CB -0.519 62.769 63.200 0.146 0.000 0.830 314 S HN 0.663 nan 8.310 nan 0.000 0.473 315 T N 0.891 115.532 114.554 0.146 0.000 2.951 315 T HA 0.164 4.514 4.350 -0.000 0.000 0.268 315 T C 1.864 176.635 174.700 0.119 0.000 1.073 315 T CA 0.896 63.085 62.100 0.149 0.000 1.134 315 T CB -0.385 68.542 68.868 0.099 0.000 0.884 315 T HN 0.307 nan 8.240 nan 0.000 0.479 316 A N 1.351 124.216 122.820 0.075 0.000 1.873 316 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 316 A C 2.609 180.209 177.584 0.026 0.000 1.186 316 A CA 1.481 53.542 52.037 0.039 0.000 0.616 316 A CB -1.138 17.872 19.000 0.017 0.000 0.823 316 A HN 0.385 nan 8.150 nan 0.000 0.442 317 V N -1.661 118.259 119.914 0.011 0.000 2.343 317 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 317 V C 2.181 178.175 176.094 -0.166 0.000 1.051 317 V CA 1.908 64.145 62.300 -0.104 0.000 1.036 317 V CB -0.864 30.854 31.823 -0.176 0.000 0.654 317 V HN 0.699 nan 8.190 nan 0.000 0.451 318 Y N 0.065 120.424 120.300 0.099 0.000 2.466 318 Y HA 0.372 4.922 4.550 0.000 0.000 0.272 318 Y C 1.808 177.797 175.900 0.149 0.000 1.169 318 Y CA 0.462 58.678 58.100 0.192 0.000 1.285 318 Y CB -0.029 38.555 38.460 0.206 0.000 1.078 318 Y HN 0.353 nan 8.280 nan 0.000 0.523 319 G N 1.329 110.215 108.800 0.144 0.000 2.273 319 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 319 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 319 G C -0.284 174.608 174.900 -0.013 0.000 1.047 319 G CA 0.008 45.129 45.100 0.035 0.000 0.869 319 G HN 0.283 nan 8.290 nan 0.000 0.502 320 L N -0.557 120.693 121.223 0.044 0.000 2.325 320 L HA 0.393 4.733 4.340 -0.000 0.000 0.279 320 L C 0.949 177.829 176.870 0.017 0.000 1.054 320 L CA -1.043 53.806 54.840 0.015 0.000 0.804 320 L CB 1.357 43.459 42.059 0.072 0.000 1.200 320 L HN 0.120 nan 8.230 nan 0.000 0.436 321 N N 1.254 119.954 118.700 0.000 0.000 3.111 321 N HA 0.071 4.811 4.740 -0.000 0.000 0.302 321 N C -0.488 175.036 175.510 0.022 0.000 1.317 321 N CA 0.144 53.196 53.050 0.003 0.000 1.151 321 N CB 0.080 38.559 38.487 -0.014 0.000 1.456 321 N HN 0.719 nan 8.380 nan 0.000 0.547 322 T N -2.594 111.983 114.554 0.038 0.000 2.648 322 T HA 0.506 4.856 4.350 -0.000 0.000 0.304 322 T C 0.376 175.106 174.700 0.049 0.000 1.312 322 T CA 0.166 62.293 62.100 0.045 0.000 1.023 322 T CB 0.412 69.317 68.868 0.062 0.000 1.612 322 T HN 0.225 nan 8.240 nan 0.000 0.487 323 G N -0.322 108.508 108.800 0.050 0.000 2.184 323 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.264 323 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.264 323 G C -0.096 174.827 174.900 0.039 0.000 0.975 323 G CA 0.421 45.551 45.100 0.051 0.000 0.642 323 G HN 1.191 nan 8.290 nan 0.000 0.536 324 V N 1.151 121.084 119.914 0.031 0.000 2.686 324 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 324 V C 0.323 176.428 176.094 0.018 0.000 1.065 324 V CA -0.874 61.440 62.300 0.023 0.000 0.894 324 V CB 2.000 33.834 31.823 0.019 0.000 1.004 324 V HN 0.264 nan 8.190 nan 0.000 0.424 325 I N 4.528 125.108 120.570 0.016 0.000 2.278 325 I HA 0.630 4.800 4.170 -0.000 0.000 0.296 325 I C 0.437 176.559 176.117 0.009 0.000 1.121 325 I CA 0.340 61.647 61.300 0.013 0.000 1.267 325 I CB 0.390 38.398 38.000 0.013 0.000 1.447 325 I HN 0.750 nan 8.210 nan 0.000 0.509 326 A N 8.507 131.332 122.820 0.008 0.000 2.589 326 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 326 A C -2.861 174.725 177.584 0.004 0.000 1.062 326 A CA -1.295 50.745 52.037 0.005 0.000 0.686 326 A CB 1.576 20.578 19.000 0.005 0.000 1.282 326 A HN 0.303 nan 8.150 nan 0.000 0.404 327 P HA 0.320 nan 4.420 nan 0.000 0.268 327 P C 1.030 178.329 177.300 -0.001 0.000 1.204 327 P CA 1.860 64.960 63.100 0.001 0.000 0.768 327 P CB 0.924 32.624 31.700 -0.000 0.000 0.842 328 G N 1.559 110.359 108.800 -0.001 0.000 2.241 328 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 328 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 328 G C 0.243 175.142 174.900 -0.002 0.000 0.998 328 G CA -0.121 44.977 45.100 -0.003 0.000 0.621 328 G HN 0.537 nan 8.290 nan 0.000 0.519 329 K N 1.498 121.899 120.400 0.002 0.000 2.202 329 K HA 0.372 4.692 4.320 -0.000 0.000 0.264 329 K C 0.664 177.269 176.600 0.008 0.000 1.010 329 K CA -0.334 55.956 56.287 0.006 0.000 0.940 329 K CB 0.644 33.150 32.500 0.010 0.000 0.983 329 K HN 0.556 nan 8.250 nan 0.000 0.475 330 E N 0.497 120.705 120.200 0.012 0.000 2.413 330 E HA 0.044 4.394 4.350 -0.000 0.000 0.263 330 E C -0.225 176.385 176.600 0.016 0.000 1.015 330 E CA -0.082 56.327 56.400 0.014 0.000 0.916 330 E CB 0.496 30.209 29.700 0.022 0.000 0.947 330 E HN 0.516 nan 8.360 nan 0.000 0.440 331 A N 4.324 127.151 122.820 0.012 0.000 3.091 331 A HA 0.069 4.389 4.320 -0.000 0.000 0.264 331 A C -0.817 176.774 177.584 0.012 0.000 1.673 331 A CA -0.443 51.600 52.037 0.011 0.000 1.362 331 A CB -0.231 18.773 19.000 0.007 0.000 1.137 331 A HN 0.398 nan 8.150 nan 0.000 0.617 332 D N 1.519 121.929 120.400 0.017 0.000 2.373 332 D HA 0.573 5.213 4.640 -0.000 0.000 0.227 332 D C -0.411 175.898 176.300 0.016 0.000 1.091 332 D CA 0.374 54.385 54.000 0.018 0.000 0.840 332 D CB 1.316 42.133 40.800 0.028 0.000 1.060 332 D HN 0.364 nan 8.370 nan 0.000 0.502 333 L N 1.862 123.090 121.223 0.009 0.000 2.434 333 L HA 0.559 4.899 4.340 -0.000 0.000 0.260 333 L C -0.486 176.385 176.870 0.002 0.000 0.983 333 L CA -0.915 53.930 54.840 0.008 0.000 0.820 333 L CB 2.376 44.439 42.059 0.007 0.000 1.361 333 L HN 0.107 nan 8.230 nan 0.000 0.410 334 I N 2.766 123.339 120.570 0.006 0.000 2.474 334 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 334 I C -0.641 175.479 176.117 0.004 0.000 1.005 334 I CA -0.499 60.802 61.300 0.001 0.000 1.113 334 I CB 2.245 40.249 38.000 0.007 0.000 1.289 334 I HN 0.369 nan 8.210 nan 0.000 0.436 335 I N 7.140 127.710 120.570 0.000 0.000 2.330 335 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 335 I C -0.163 175.957 176.117 0.005 0.000 1.001 335 I CA -0.398 60.904 61.300 0.004 0.000 1.193 335 I CB 1.104 39.106 38.000 0.003 0.000 1.345 335 I HN 0.573 nan 8.210 nan 0.000 0.461 336 M N 3.733 123.339 119.600 0.009 0.000 2.631 336 M HA 0.761 5.241 4.480 -0.000 0.000 0.288 336 M C -1.825 174.483 176.300 0.013 0.000 1.260 336 M CA -0.641 54.666 55.300 0.012 0.000 0.842 336 M CB 2.731 35.340 32.600 0.015 0.000 1.743 336 M HN 0.271 nan 8.290 nan 0.000 0.461 337 D N -0.198 120.210 120.400 0.013 0.000 2.596 337 D HA 0.393 5.033 4.640 -0.000 0.000 0.262 337 D C -1.340 174.968 176.300 0.013 0.000 1.210 337 D CA -0.019 53.988 54.000 0.013 0.000 0.873 337 D CB 2.674 43.481 40.800 0.012 0.000 1.408 337 D HN 0.836 nan 8.370 nan 0.000 0.441 338 T N 1.460 116.022 114.554 0.012 0.000 2.933 338 T HA 0.232 4.582 4.350 -0.000 0.000 0.306 338 T C -2.280 172.427 174.700 0.012 0.000 1.045 338 T CA -0.653 61.454 62.100 0.012 0.000 1.143 338 T CB 0.398 69.273 68.868 0.011 0.000 1.003 338 T HN 0.155 nan 8.240 nan 0.000 0.540 339 P HA 0.263 nan 4.420 nan 0.000 0.279 339 P C -0.156 177.150 177.300 0.010 0.000 1.252 339 P CA -0.672 62.435 63.100 0.012 0.000 0.811 339 P CB 0.510 32.217 31.700 0.012 0.000 1.035 340 L N 1.163 122.392 121.223 0.010 0.000 2.559 340 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 340 L C 1.818 178.693 176.870 0.008 0.000 1.205 340 L CA 1.312 56.157 54.840 0.009 0.000 0.907 340 L CB -1.118 40.947 42.059 0.009 0.000 1.153 340 L HN 0.883 nan 8.230 nan 0.000 0.490 341 G N 2.038 110.842 108.800 0.007 0.000 2.195 341 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 341 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 341 G C 0.433 175.337 174.900 0.006 0.000 0.984 341 G CA 0.276 45.380 45.100 0.006 0.000 0.633 341 G HN 0.668 nan 8.290 nan 0.000 0.525 342 S N -0.015 115.690 115.700 0.007 0.000 2.572 342 S HA 0.385 4.855 4.470 -0.000 0.000 0.279 342 S C 2.095 176.699 174.600 0.007 0.000 1.341 342 S CA 0.530 58.734 58.200 0.007 0.000 1.043 342 S CB 1.387 64.592 63.200 0.008 0.000 0.887 342 S HN 1.611 nan 8.310 nan 0.000 0.516 343 V N 2.755 122.673 119.914 0.007 0.000 2.913 343 V HA 0.243 4.363 4.120 -0.000 0.000 0.260 343 V C 1.023 177.122 176.094 0.007 0.000 1.098 343 V CA 1.008 63.312 62.300 0.007 0.000 1.121 343 V CB -1.718 30.109 31.823 0.006 0.000 0.714 343 V HN 0.879 nan 8.190 nan 0.000 0.487 344 A N 0.323 123.148 122.820 0.008 0.000 2.340 344 A HA 0.445 4.765 4.320 -0.000 0.000 0.268 344 A C 1.060 178.650 177.584 0.009 0.000 1.100 344 A CA -0.052 51.991 52.037 0.009 0.000 0.803 344 A CB 0.480 19.486 19.000 0.010 0.000 1.043 344 A HN 0.513 nan 8.150 nan 0.000 0.488 345 E N -0.003 120.202 120.200 0.009 0.000 2.250 345 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 345 E C -0.282 176.324 176.600 0.009 0.000 0.986 345 E CA 0.881 57.286 56.400 0.008 0.000 0.849 345 E CB 0.207 29.911 29.700 0.008 0.000 0.797 345 E HN 0.876 nan 8.360 nan 0.000 0.482 346 D N -1.684 118.722 120.400 0.010 0.000 2.652 346 D HA 0.287 4.927 4.640 -0.000 0.000 0.285 346 D C 0.571 176.879 176.300 0.013 0.000 1.173 346 D CA -0.329 53.678 54.000 0.011 0.000 0.981 346 D CB 0.556 41.363 40.800 0.011 0.000 1.440 346 D HN -0.140 nan 8.370 nan 0.000 0.485 347 A N -0.027 122.802 122.820 0.014 0.000 1.877 347 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 347 A C 2.032 179.628 177.584 0.019 0.000 1.186 347 A CA 1.740 53.787 52.037 0.016 0.000 0.620 347 A CB -0.733 18.277 19.000 0.017 0.000 0.822 347 A HN 0.514 nan 8.150 nan 0.000 0.443 348 M N -0.436 119.175 119.600 0.020 0.000 2.117 348 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 348 M C 2.315 178.627 176.300 0.020 0.000 1.065 348 M CA 1.408 56.722 55.300 0.022 0.000 1.114 348 M CB -1.978 30.635 32.600 0.021 0.000 1.361 348 M HN 0.475 nan 8.290 nan 0.000 0.408 349 G N -0.097 108.713 108.800 0.017 0.000 2.418 349 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 349 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 349 G C 1.680 176.589 174.900 0.015 0.000 1.158 349 G CA 1.290 46.399 45.100 0.015 0.000 0.771 349 G HN 0.541 nan 8.290 nan 0.000 0.545 350 A N 0.863 123.692 122.820 0.014 0.000 1.883 350 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 350 A C 2.414 180.006 177.584 0.014 0.000 1.186 350 A CA 1.426 53.471 52.037 0.013 0.000 0.624 350 A CB -0.391 18.616 19.000 0.013 0.000 0.822 350 A HN 0.389 nan 8.150 nan 0.000 0.444 351 I N -0.241 120.340 120.570 0.018 0.000 2.179 351 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 351 I C 2.950 179.080 176.117 0.021 0.000 1.088 351 I CA 1.190 62.503 61.300 0.021 0.000 1.357 351 I CB -0.403 37.616 38.000 0.031 0.000 1.051 351 I HN 0.356 nan 8.210 nan 0.000 0.409 352 A N 0.595 123.428 122.820 0.023 0.000 2.019 352 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 352 A C 2.404 179.998 177.584 0.017 0.000 1.164 352 A CA 1.722 53.771 52.037 0.022 0.000 0.644 352 A CB -0.637 18.375 19.000 0.020 0.000 0.805 352 A HN 0.459 nan 8.150 nan 0.000 0.449 353 A N -2.121 120.707 122.820 0.014 0.000 2.169 353 A HA 0.399 4.719 4.320 -0.000 0.000 0.212 353 A C 1.869 179.458 177.584 0.009 0.000 1.153 353 A CA 1.302 53.345 52.037 0.011 0.000 0.756 353 A CB -0.694 18.312 19.000 0.010 0.000 0.813 353 A HN 1.833 nan 8.150 nan 0.000 0.471 354 G N -0.848 107.957 108.800 0.009 0.000 2.176 354 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 354 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 354 G C -0.428 174.473 174.900 0.002 0.000 0.986 354 G CA 0.140 45.243 45.100 0.004 0.000 0.643 354 G HN 0.442 nan 8.290 nan 0.000 0.522 355 D N 0.630 121.033 120.400 0.005 0.000 2.249 355 D HA 0.439 5.079 4.640 -0.000 0.000 0.246 355 D C 1.144 177.447 176.300 0.005 0.000 1.114 355 D CA -0.272 53.730 54.000 0.005 0.000 0.854 355 D CB 1.010 41.814 40.800 0.007 0.000 1.132 355 D HN 0.320 nan 8.370 nan 0.000 0.461 356 I N 4.903 125.475 120.570 0.003 0.000 2.668 356 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 356 I C -1.717 174.406 176.117 0.010 0.000 1.168 356 I CA -1.121 60.182 61.300 0.005 0.000 1.424 356 I CB 0.291 38.294 38.000 0.004 0.000 1.377 356 I HN 0.080 nan 8.210 nan 0.000 0.560 357 P HA 0.102 nan 4.420 nan 0.000 0.274 357 P C -0.149 177.161 177.300 0.017 0.000 1.237 357 P CA -0.339 62.770 63.100 0.015 0.000 0.793 357 P CB 0.598 32.308 31.700 0.017 0.000 0.977 358 G N 1.796 110.606 108.800 0.017 0.000 2.339 358 G HA2 0.463 4.423 3.960 -0.000 0.000 0.287 358 G HA3 0.463 4.423 3.960 -0.000 0.000 0.287 358 G C -0.232 174.679 174.900 0.019 0.000 1.163 358 G CA -0.620 44.492 45.100 0.019 0.000 0.872 358 G HN 0.400 nan 8.290 nan 0.000 0.464 359 I N 2.521 123.104 120.570 0.021 0.000 2.331 359 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 359 I C 1.394 177.519 176.117 0.013 0.000 0.998 359 I CA -0.382 60.926 61.300 0.014 0.000 1.267 359 I CB 1.926 39.932 38.000 0.009 0.000 1.386 359 I HN 0.665 nan 8.210 nan 0.000 0.476 360 S N 5.165 120.870 115.700 0.007 0.000 2.444 360 S HA 0.201 4.670 4.470 -0.000 0.000 0.223 360 S C 0.497 175.094 174.600 -0.004 0.000 1.054 360 S CA -0.030 58.175 58.200 0.007 0.000 0.947 360 S CB 0.317 63.523 63.200 0.009 0.000 0.850 360 S HN 0.347 nan 8.310 nan 0.000 0.527 361 V N 1.905 121.812 119.914 -0.011 0.000 2.735 361 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 361 V C -1.140 174.935 176.094 -0.032 0.000 1.061 361 V CA -0.714 61.573 62.300 -0.021 0.000 0.913 361 V CB 2.005 33.821 31.823 -0.011 0.000 1.005 361 V HN 0.360 nan 8.190 nan 0.000 0.428 362 V N 5.617 125.501 119.914 -0.051 0.000 2.531 362 V HA 0.534 4.654 4.120 -0.000 0.000 0.301 362 V C -0.515 175.556 176.094 -0.039 0.000 1.034 362 V CA -0.534 61.736 62.300 -0.051 0.000 0.865 362 V CB 1.800 33.571 31.823 -0.087 0.000 0.995 362 V HN 0.614 nan 8.190 nan 0.000 0.424 363 L N 5.583 126.793 121.223 -0.022 0.000 2.317 363 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 363 L C -0.755 176.110 176.870 -0.008 0.000 1.024 363 L CA -0.526 54.306 54.840 -0.013 0.000 0.810 363 L CB 1.968 44.023 42.059 -0.005 0.000 1.240 363 L HN 0.471 nan 8.230 nan 0.000 0.427 364 I N 2.530 123.096 120.570 -0.006 0.000 2.436 364 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 364 I C -0.526 175.594 176.117 0.005 0.000 1.010 364 I CA -0.513 60.788 61.300 0.002 0.000 1.098 364 I CB 1.798 39.799 38.000 0.001 0.000 1.266 364 I HN 0.632 nan 8.210 nan 0.000 0.434 365 D N 5.259 125.664 120.400 0.009 0.000 2.737 365 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 365 D C 1.197 177.500 176.300 0.005 0.000 1.155 365 D CA 1.665 55.670 54.000 0.008 0.000 0.667 365 D CB -0.904 39.901 40.800 0.008 0.000 1.060 365 D HN 1.160 nan 8.370 nan 0.000 0.427 366 G N -0.656 108.146 108.800 0.004 0.000 2.212 366 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.266 366 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.266 366 G C 0.058 174.959 174.900 0.000 0.000 0.978 366 G CA 0.587 45.688 45.100 0.002 0.000 0.632 366 G HN 0.508 nan 8.290 nan 0.000 0.537 367 E N 0.787 120.987 120.200 0.000 0.000 2.227 367 E HA 0.555 4.905 4.350 -0.000 0.000 0.282 367 E C 0.420 177.017 176.600 -0.005 0.000 1.015 367 E CA -0.024 56.375 56.400 -0.001 0.000 0.823 367 E CB 1.507 31.208 29.700 0.001 0.000 1.081 367 E HN 0.601 nan 8.360 nan 0.000 0.396 368 A N 2.929 125.746 122.820 -0.005 0.000 2.444 368 A HA 0.131 4.451 4.320 -0.000 0.000 0.287 368 A C 1.062 178.638 177.584 -0.014 0.000 1.195 368 A CA -0.318 51.713 52.037 -0.011 0.000 0.858 368 A CB -0.309 18.687 19.000 -0.007 0.000 1.117 368 A HN 0.532 nan 8.150 nan 0.000 0.521 369 V N 1.560 121.456 119.914 -0.029 0.000 3.565 369 V HA 0.276 4.396 4.120 -0.000 0.000 0.260 369 V C 0.374 176.427 176.094 -0.067 0.000 1.231 369 V CA 0.250 62.529 62.300 -0.034 0.000 1.100 369 V CB -0.516 31.286 31.823 -0.035 0.000 0.807 369 V HN 0.402 nan 8.190 nan 0.000 0.454 370 V N 1.417 121.272 119.914 -0.099 0.000 2.638 370 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 370 V C 0.870 176.931 176.094 -0.056 0.000 1.052 370 V CA 0.542 62.759 62.300 -0.139 0.000 0.885 370 V CB 1.843 33.480 31.823 -0.310 0.000 0.999 370 V HN 0.471 nan 8.190 nan 0.000 0.424 371 T N -0.134 114.413 114.554 -0.011 0.000 3.003 371 T HA 0.349 4.699 4.350 -0.000 0.000 0.261 371 T C 0.222 174.934 174.700 0.018 0.000 1.003 371 T CA -0.113 61.989 62.100 0.005 0.000 0.917 371 T CB 0.235 69.111 68.868 0.014 0.000 1.084 371 T HN 0.499 nan 8.240 nan 0.000 0.522 372 K N 1.214 121.637 120.400 0.038 0.000 2.587 372 K HA 0.377 4.697 4.320 -0.000 0.000 0.256 372 K C -1.034 175.637 176.600 0.118 0.000 0.974 372 K CA -0.277 56.044 56.287 0.056 0.000 0.855 372 K CB 2.017 34.549 32.500 0.053 0.000 1.292 372 K HN 0.032 nan 8.250 nan 0.000 0.444 373 S N 2.586 118.350 115.700 0.107 0.000 2.546 373 S HA 0.010 4.480 4.470 -0.000 0.000 0.290 373 S C 1.110 175.838 174.600 0.215 0.000 1.290 373 S CA 0.025 58.352 58.200 0.213 0.000 1.069 373 S CB 0.418 63.686 63.200 0.114 0.000 0.846 373 S HN 0.703 nan 8.310 nan 0.000 0.495 374 R N 3.672 124.333 120.500 0.269 0.000 2.297 374 R HA 0.205 4.545 4.340 -0.000 0.000 0.197 374 R C 0.615 176.922 176.300 0.011 0.000 0.943 374 R CA 0.462 56.572 56.100 0.016 0.000 1.038 374 R CB -0.082 30.093 30.300 -0.209 0.000 0.957 374 R HN 0.460 nan 8.270 nan 0.000 0.484 375 N N 0.614 119.356 118.700 0.070 0.000 2.503 375 N HA -0.025 4.715 4.740 -0.000 0.000 0.210 375 N C 0.230 175.769 175.510 0.048 0.000 1.077 375 N CA 1.120 54.201 53.050 0.051 0.000 0.855 375 N CB 0.531 39.060 38.487 0.070 0.000 1.323 375 N HN 0.326 nan 8.380 nan 0.000 0.452 376 T N 1.085 115.675 114.554 0.059 0.000 2.860 376 T HA 0.293 4.643 4.350 -0.000 0.000 0.299 376 T C -2.434 172.285 174.700 0.032 0.000 1.045 376 T CA -1.247 60.878 62.100 0.041 0.000 1.071 376 T CB 0.919 69.810 68.868 0.039 0.000 0.985 376 T HN -0.057 nan 8.240 nan 0.000 0.537 377 P HA 0.219 nan 4.420 nan 0.000 0.270 377 P C -2.609 174.704 177.300 0.022 0.000 1.227 377 P CA -1.374 61.737 63.100 0.019 0.000 0.788 377 P CB -0.846 30.862 31.700 0.015 0.000 0.926 378 P HA 0.110 nan 4.420 nan 0.000 0.276 378 P C -0.362 176.949 177.300 0.017 0.000 1.235 378 P CA 0.014 63.126 63.100 0.020 0.000 0.772 378 P CB 0.288 31.998 31.700 0.017 0.000 0.871 379 A N 3.725 126.556 122.820 0.018 0.000 2.477 379 A HA 0.031 4.351 4.320 -0.000 0.000 0.246 379 A C 1.674 179.266 177.584 0.013 0.000 1.078 379 A CA -0.163 51.883 52.037 0.015 0.000 0.770 379 A CB -0.139 18.870 19.000 0.015 0.000 1.011 379 A HN 0.646 nan 8.150 nan 0.000 0.494 380 K N 1.351 121.757 120.400 0.012 0.000 2.009 380 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 380 K C 0.245 176.851 176.600 0.010 0.000 1.049 380 K CA 1.365 57.658 56.287 0.010 0.000 0.929 380 K CB -0.064 32.441 32.500 0.009 0.000 0.714 380 K HN 0.733 nan 8.250 nan 0.000 0.440 381 R N 0.373 120.879 120.500 0.010 0.000 2.288 381 R HA 0.350 4.690 4.340 -0.000 0.000 0.326 381 R C -1.186 175.120 176.300 0.010 0.000 0.959 381 R CA -0.506 55.599 56.100 0.009 0.000 0.834 381 R CB 1.952 32.257 30.300 0.008 0.000 1.157 381 R HN 0.147 nan 8.270 nan 0.000 0.470 382 A N 2.349 125.175 122.820 0.010 0.000 2.331 382 A HA 0.635 4.955 4.320 -0.000 0.000 0.283 382 A C 0.250 177.839 177.584 0.009 0.000 1.142 382 A CA -0.538 51.505 52.037 0.010 0.000 0.812 382 A CB 0.730 19.737 19.000 0.012 0.000 1.074 382 A HN 0.793 nan 8.150 nan 0.000 0.497 383 A N 2.912 125.736 122.820 0.008 0.000 2.462 383 A HA 0.531 4.851 4.320 -0.000 0.000 0.243 383 A C 0.130 177.718 177.584 0.006 0.000 1.076 383 A CA 0.036 52.077 52.037 0.006 0.000 0.773 383 A CB 0.155 19.157 19.000 0.004 0.000 1.010 383 A HN 0.641 nan 8.150 nan 0.000 0.493 384 K N 1.935 122.338 120.400 0.006 0.000 2.345 384 K HA 0.473 4.793 4.320 -0.000 0.000 0.255 384 K C -0.987 175.616 176.600 0.005 0.000 0.934 384 K CA -0.271 56.020 56.287 0.006 0.000 0.801 384 K CB 1.761 34.265 32.500 0.006 0.000 1.137 384 K HN 0.630 nan 8.250 nan 0.000 0.424 385 I N 4.676 125.249 120.570 0.005 0.000 2.352 385 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 385 I C 0.495 176.615 176.117 0.005 0.000 1.036 385 I CA -0.387 60.916 61.300 0.004 0.000 1.336 385 I CB 0.331 38.333 38.000 0.004 0.000 1.407 385 I HN 0.245 nan 8.210 nan 0.000 0.497 386 L N 0.000 121.225 121.223 0.004 0.000 2.949 386 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 386 L CA 0.000 54.842 54.840 0.004 0.000 0.813 386 L CB 0.000 42.061 42.059 0.004 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502