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 3di4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTDAPADAP LDADARRAVK PVICYPNDSL PRPDLALYRA ARASARKTGE DATA SEQUENCE VLVPPREGRC FEVKAGQFFR ISSVEGPQVG DLNLHNLHDL TERFFSGKTR DATA SEQUENCE ALHGTHVTTG ERLWSNLPYL RPXATIIEDT LGWYGIDQYG GSVHDVIGTR DATA SEQUENCE CDPYTGNLLA GGHYHHCCHS NLTRALADHT GLPLHEAEXL VHDVLNVFXC DATA SEQUENCE TGFTRDTGQY FXKASPVRPG DYLEFFAEID LLGNLSACPG GDCSSEXXXX DATA SEQUENCE XASCHPLLVE IFAPAEGXLG DWPSPSVNGY DRSHGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.900 174.900 0.000 0.000 0.946 0 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 D N 0.707 121.107 120.400 0.000 0.000 2.225 3 D HA 0.647 5.287 4.640 -0.001 0.000 0.249 3 D C 0.112 176.412 176.300 -0.000 0.000 1.052 3 D CA -0.271 53.730 54.000 0.000 0.000 0.909 3 D CB 1.906 42.706 40.800 -0.000 0.000 1.186 3 D HN 0.937 nan 8.370 nan 0.000 0.431 4 A N 1.950 124.770 122.820 0.000 0.000 2.311 4 A HA 0.523 4.842 4.320 -0.001 0.000 0.334 4 A C -1.658 175.926 177.584 -0.001 0.000 1.139 4 A CA -1.219 50.818 52.037 -0.000 0.000 0.830 4 A CB 0.770 19.770 19.000 0.000 0.000 1.234 4 A HN 0.261 nan 8.150 nan 0.000 0.483 5 P HA -0.169 nan 4.420 nan 0.000 0.217 5 P C 1.095 178.394 177.300 -0.002 0.000 1.151 5 P CA 2.323 65.422 63.100 -0.001 0.000 0.849 5 P CB 0.235 31.934 31.700 -0.002 0.000 0.787 6 A N -1.690 121.129 122.820 -0.001 0.000 2.307 6 A HA 0.063 4.383 4.320 -0.001 0.000 0.218 6 A C 0.344 177.928 177.584 -0.000 0.000 1.228 6 A CA 0.005 52.042 52.037 -0.001 0.000 0.857 6 A CB -0.566 18.434 19.000 -0.000 0.000 0.897 6 A HN 0.068 nan 8.150 nan 0.000 0.495 7 D N 1.028 121.427 120.400 -0.000 0.000 2.372 7 D HA 0.420 5.059 4.640 -0.001 0.000 0.243 7 D C 0.531 176.831 176.300 -0.000 0.000 1.121 7 D CA 0.467 54.467 54.000 0.000 0.000 0.898 7 D CB 1.030 41.830 40.800 0.000 0.000 1.202 7 D HN 0.306 nan 8.370 nan 0.000 0.428 8 A N 2.829 125.649 122.820 0.000 0.000 2.511 8 A HA 0.353 4.673 4.320 -0.001 0.000 0.242 8 A C -1.777 175.807 177.584 -0.000 0.000 1.069 8 A CA -0.800 51.237 52.037 -0.000 0.000 0.763 8 A CB -0.435 18.566 19.000 0.001 0.000 1.001 8 A HN 0.391 nan 8.150 nan 0.000 0.498 9 P HA 0.207 nan 4.420 nan 0.000 0.276 9 P C 1.076 178.375 177.300 -0.001 0.000 1.252 9 P CA -0.580 62.519 63.100 -0.002 0.000 0.802 9 P CB 0.516 32.215 31.700 -0.002 0.000 1.035 10 L N -0.595 120.628 121.223 -0.001 0.000 2.191 10 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 10 L C 1.002 177.871 176.870 -0.001 0.000 1.103 10 L CA 1.848 56.688 54.840 -0.001 0.000 0.769 10 L CB -0.914 41.145 42.059 -0.001 0.000 0.908 10 L HN 0.238 nan 8.230 nan 0.000 0.438 11 D N 0.263 120.662 120.400 -0.002 0.000 2.460 11 D HA 0.150 4.790 4.640 -0.001 0.000 0.229 11 D C 1.736 178.035 176.300 -0.002 0.000 1.170 11 D CA 0.499 54.498 54.000 -0.002 0.000 0.827 11 D CB 0.522 41.320 40.800 -0.003 0.000 0.973 11 D HN 0.388 nan 8.370 nan 0.000 0.496 12 A N 1.414 124.234 122.820 -0.001 0.000 1.903 12 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 12 A C 1.834 179.417 177.584 -0.001 0.000 1.191 12 A CA 1.811 53.847 52.037 -0.001 0.000 0.638 12 A CB -0.397 18.603 19.000 -0.000 0.000 0.823 12 A HN 0.144 nan 8.150 nan 0.000 0.451 13 D N -0.418 119.982 120.400 0.000 0.000 2.178 13 D HA 0.026 4.665 4.640 -0.001 0.000 0.202 13 D C 2.218 178.518 176.300 -0.000 0.000 0.974 13 D CA 1.276 55.276 54.000 0.001 0.000 0.841 13 D CB -0.367 40.433 40.800 0.001 0.000 0.953 13 D HN 0.444 nan 8.370 nan 0.000 0.478 14 A N 1.141 123.960 122.820 -0.001 0.000 1.902 14 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 14 A C 2.171 179.753 177.584 -0.003 0.000 1.181 14 A CA 1.122 53.157 52.037 -0.002 0.000 0.623 14 A CB -0.362 18.636 19.000 -0.003 0.000 0.818 14 A HN 0.134 nan 8.150 nan 0.000 0.443 15 R N -0.754 119.743 120.500 -0.004 0.000 2.092 15 R HA -0.042 4.298 4.340 -0.001 0.000 0.231 15 R C 2.349 178.646 176.300 -0.005 0.000 1.119 15 R CA 1.292 57.389 56.100 -0.005 0.000 0.970 15 R CB -0.287 30.009 30.300 -0.006 0.000 0.864 15 R HN 0.470 nan 8.270 nan 0.000 0.440 16 R N 0.350 120.848 120.500 -0.003 0.000 2.148 16 R HA -0.015 4.324 4.340 -0.001 0.000 0.227 16 R C 2.082 178.382 176.300 -0.001 0.000 1.103 16 R CA 1.169 57.268 56.100 -0.001 0.000 0.983 16 R CB -0.149 30.152 30.300 0.001 0.000 0.874 16 R HN 0.181 nan 8.270 nan 0.000 0.451 17 A N 0.985 123.804 122.820 -0.001 0.000 2.119 17 A HA 0.052 4.371 4.320 -0.001 0.000 0.216 17 A C 0.951 178.534 177.584 -0.002 0.000 1.152 17 A CA 0.066 52.102 52.037 -0.001 0.000 0.708 17 A CB 0.143 19.143 19.000 -0.000 0.000 0.805 17 A HN 0.011 nan 8.150 nan 0.000 0.460 18 V N 1.849 121.760 119.914 -0.005 0.000 2.557 18 V HA -0.047 4.073 4.120 -0.001 0.000 0.301 18 V C 0.575 176.664 176.094 -0.007 0.000 1.026 18 V CA 0.429 62.724 62.300 -0.007 0.000 1.137 18 V CB 0.065 31.882 31.823 -0.010 0.000 0.917 18 V HN 0.445 nan 8.190 nan 0.000 0.484 19 K N 5.442 125.838 120.400 -0.008 0.000 2.237 19 K HA 0.345 4.665 4.320 -0.001 0.000 0.270 19 K C -2.101 174.493 176.600 -0.010 0.000 1.015 19 K CA -1.199 55.084 56.287 -0.006 0.000 0.949 19 K CB 0.213 32.710 32.500 -0.005 0.000 0.976 19 K HN 0.511 nan 8.250 nan 0.000 0.472 20 P HA 0.064 nan 4.420 nan 0.000 0.269 20 P C -1.186 176.103 177.300 -0.017 0.000 1.209 20 P CA -0.392 62.701 63.100 -0.012 0.000 0.776 20 P CB 0.620 32.319 31.700 -0.003 0.000 0.876 21 V N 3.853 123.749 119.914 -0.030 0.000 2.483 21 V HA 0.280 4.400 4.120 -0.001 0.000 0.297 21 V C 0.357 176.420 176.094 -0.052 0.000 1.027 21 V CA -0.694 61.582 62.300 -0.039 0.000 0.855 21 V CB 1.510 33.302 31.823 -0.051 0.000 0.995 21 V HN 0.460 nan 8.190 nan 0.000 0.424 22 I N 3.584 124.130 120.570 -0.040 0.000 2.598 22 I HA -0.001 4.169 4.170 -0.001 0.000 0.284 22 I C 1.452 177.506 176.117 -0.105 0.000 1.140 22 I CA 0.157 61.432 61.300 -0.042 0.000 1.420 22 I CB 0.836 38.834 38.000 -0.004 0.000 1.387 22 I HN 0.775 nan 8.210 nan 0.000 0.553 23 C N 5.914 125.115 119.300 -0.165 0.000 2.446 23 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 23 C C 0.738 175.368 174.990 -0.600 0.000 1.275 23 C CA 0.379 59.151 59.018 -0.411 0.000 1.727 23 C CB -0.947 26.490 27.740 -0.505 0.000 2.010 23 C HN 0.581 nan 8.230 nan 0.000 0.486 24 Y N 0.767 121.028 120.300 -0.065 0.000 2.749 24 Y HA 0.391 4.940 4.550 -0.001 0.000 0.343 24 Y C -2.428 173.443 175.900 -0.048 0.000 1.015 24 Y CA -2.882 55.171 58.100 -0.079 0.000 1.270 24 Y CB -0.288 38.090 38.460 -0.137 0.000 1.097 24 Y HN 0.144 nan 8.280 nan 0.000 0.571 25 P HA 0.074 nan 4.420 nan 0.000 0.269 25 P C 0.448 177.795 177.300 0.078 0.000 1.215 25 P CA 0.018 63.153 63.100 0.058 0.000 0.780 25 P CB 1.042 32.761 31.700 0.032 0.000 0.898 26 N N 1.671 120.420 118.700 0.082 0.000 2.223 26 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 26 N C 1.013 176.577 175.510 0.089 0.000 1.016 26 N CA 1.385 54.495 53.050 0.100 0.000 0.863 26 N CB -0.666 37.886 38.487 0.108 0.000 0.983 26 N HN 0.593 nan 8.380 nan 0.000 0.429 27 D N 0.063 120.504 120.400 0.069 0.000 2.309 27 D HA -0.093 4.546 4.640 -0.001 0.000 0.212 27 D C 1.510 177.847 176.300 0.061 0.000 0.968 27 D CA 0.958 54.995 54.000 0.060 0.000 0.882 27 D CB -0.470 40.357 40.800 0.045 0.000 0.918 27 D HN 0.226 nan 8.370 nan 0.000 0.503 28 S N -0.430 115.308 115.700 0.064 0.000 2.496 28 S HA 0.057 4.527 4.470 -0.001 0.000 0.224 28 S C 0.969 175.609 174.600 0.066 0.000 0.996 28 S CA -0.354 57.883 58.200 0.062 0.000 0.927 28 S CB -0.498 62.743 63.200 0.069 0.000 0.774 28 S HN 0.232 nan 8.310 nan 0.000 0.524 29 L N 2.752 124.025 121.223 0.084 0.000 2.418 29 L HA 0.421 4.760 4.340 -0.001 0.000 0.265 29 L C -2.079 174.881 176.870 0.150 0.000 1.143 29 L CA -2.238 52.671 54.840 0.115 0.000 0.809 29 L CB 0.007 42.165 42.059 0.165 0.000 1.124 29 L HN 0.085 nan 8.230 nan 0.000 0.456 30 P HA 0.095 nan 4.420 nan 0.000 0.271 30 P C -0.711 176.703 177.300 0.190 0.000 1.216 30 P CA -0.435 62.779 63.100 0.190 0.000 0.771 30 P CB 0.623 32.466 31.700 0.239 0.000 0.864 31 R N 3.388 123.967 120.500 0.132 0.000 2.234 31 R HA 0.408 4.747 4.340 -0.001 0.000 0.324 31 R C -1.602 174.743 176.300 0.076 0.000 1.054 31 R CA -1.235 54.927 56.100 0.102 0.000 0.912 31 R CB -0.664 29.672 30.300 0.061 0.000 1.030 31 R HN 0.597 nan 8.270 nan 0.000 0.455 32 P HA 0.115 nan 4.420 nan 0.000 0.274 32 P C -0.730 176.445 177.300 -0.209 0.000 1.231 32 P CA -0.448 62.645 63.100 -0.010 0.000 0.790 32 P CB 0.687 32.421 31.700 0.057 0.000 0.951 33 D N 1.821 121.956 120.400 -0.442 0.000 2.619 33 D HA 0.013 4.653 4.640 -0.001 0.000 0.224 33 D C 1.125 176.905 176.300 -0.867 0.000 1.133 33 D CA -0.338 53.355 54.000 -0.513 0.000 1.017 33 D CB -0.266 40.312 40.800 -0.371 0.000 1.077 33 D HN 0.092 nan 8.370 nan 0.000 0.503 34 L N 2.994 123.898 121.223 -0.532 0.000 2.079 34 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 34 L C 2.061 178.774 176.870 -0.262 0.000 1.081 34 L CA 2.056 56.673 54.840 -0.371 0.000 0.752 34 L CB -0.593 41.375 42.059 -0.151 0.000 0.896 34 L HN 0.297 nan 8.230 nan 0.000 0.433 35 A N -0.807 121.886 122.820 -0.211 0.000 1.902 35 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 35 A C 2.258 179.763 177.584 -0.132 0.000 1.181 35 A CA 1.843 53.801 52.037 -0.133 0.000 0.623 35 A CB -0.980 17.962 19.000 -0.097 0.000 0.818 35 A HN 0.476 nan 8.150 nan 0.000 0.443 36 L N -1.272 119.831 121.223 -0.200 0.000 2.012 36 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 36 L C 2.364 179.194 176.870 -0.066 0.000 1.073 36 L CA 1.974 56.730 54.840 -0.140 0.000 0.748 36 L CB -0.713 41.244 42.059 -0.171 0.000 0.891 36 L HN 0.474 nan 8.230 nan 0.000 0.431 37 Y N 0.128 120.254 120.300 -0.290 0.000 2.181 37 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 37 Y C 2.792 178.651 175.900 -0.067 0.000 1.146 37 Y CA 1.327 59.237 58.100 -0.315 0.000 1.164 37 Y CB -0.976 37.201 38.460 -0.472 0.000 0.982 37 Y HN 0.221 nan 8.280 nan 0.000 0.515 38 R N -0.260 120.269 120.500 0.047 0.000 2.075 38 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 38 R C 2.543 178.798 176.300 -0.075 0.000 1.126 38 R CA 1.075 57.148 56.100 -0.046 0.000 0.963 38 R CB -0.539 29.729 30.300 -0.054 0.000 0.858 38 R HN 0.288 nan 8.270 nan 0.000 0.435 39 A N 1.266 124.061 122.820 -0.041 0.000 1.877 39 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 39 A C 2.367 179.939 177.584 -0.021 0.000 1.186 39 A CA 1.774 53.790 52.037 -0.034 0.000 0.620 39 A CB -0.730 18.259 19.000 -0.018 0.000 0.822 39 A HN 0.401 nan 8.150 nan 0.000 0.443 40 A N -0.324 122.520 122.820 0.040 0.000 1.933 40 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 40 A C 2.173 179.756 177.584 -0.001 0.000 1.175 40 A CA 2.155 54.263 52.037 0.118 0.000 0.628 40 A CB -0.434 18.735 19.000 0.281 0.000 0.814 40 A HN 0.472 nan 8.150 nan 0.000 0.444 41 R N 0.336 120.662 120.500 -0.291 0.000 2.096 41 R HA -0.005 4.335 4.340 -0.001 0.000 0.235 41 R C 2.024 178.067 176.300 -0.428 0.000 1.127 41 R CA 1.871 57.472 56.100 -0.831 0.000 0.968 41 R CB -0.886 28.773 30.300 -1.068 0.000 0.861 41 R HN 0.373 nan 8.270 nan 0.000 0.440 42 A N -0.323 122.346 122.820 -0.250 0.000 2.067 42 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 42 A C 2.045 179.560 177.584 -0.115 0.000 1.158 42 A CA 1.635 53.568 52.037 -0.172 0.000 0.661 42 A CB -0.659 18.272 19.000 -0.114 0.000 0.801 42 A HN 0.561 nan 8.150 nan 0.000 0.452 43 S N -0.686 114.967 115.700 -0.078 0.000 2.528 43 S HA 0.502 4.971 4.470 -0.001 0.000 0.219 43 S C 0.941 175.542 174.600 0.002 0.000 0.985 43 S CA 0.406 58.594 58.200 -0.020 0.000 0.914 43 S CB -0.482 62.730 63.200 0.020 0.000 0.776 43 S HN 0.797 nan 8.310 nan 0.000 0.526 44 A N 1.577 124.379 122.820 -0.030 0.000 2.332 44 A HA 0.675 4.994 4.320 -0.001 0.000 0.258 44 A C 0.245 177.891 177.584 0.104 0.000 1.087 44 A CA -0.710 51.364 52.037 0.062 0.000 0.802 44 A CB 0.624 19.656 19.000 0.053 0.000 1.042 44 A HN 0.421 nan 8.150 nan 0.000 0.489 45 R N 0.334 120.941 120.500 0.179 0.000 2.711 45 R HA 0.476 4.816 4.340 -0.001 0.000 0.284 45 R C -0.236 176.213 176.300 0.249 0.000 0.968 45 R CA -0.986 55.226 56.100 0.187 0.000 0.924 45 R CB 1.597 31.961 30.300 0.108 0.000 1.162 45 R HN 0.886 nan 8.270 nan 0.000 0.465 46 K N 0.673 121.204 120.400 0.218 0.000 2.368 46 K HA 0.066 4.385 4.320 -0.001 0.000 0.282 46 K C 0.666 177.212 176.600 -0.090 0.000 1.035 46 K CA 0.735 56.974 56.287 -0.080 0.000 0.973 46 K CB 0.685 33.104 32.500 -0.134 0.000 0.957 46 K HN 0.861 nan 8.250 nan 0.000 0.474 47 T N -0.087 114.371 114.554 -0.160 0.000 2.959 47 T HA 0.339 4.689 4.350 -0.001 0.000 0.254 47 T C 0.561 175.202 174.700 -0.098 0.000 1.003 47 T CA 0.050 62.103 62.100 -0.078 0.000 0.950 47 T CB 0.662 69.513 68.868 -0.029 0.000 1.090 47 T HN 0.619 nan 8.240 nan 0.000 0.503 48 G N 0.797 109.497 108.800 -0.168 0.000 2.451 48 G HA2 0.550 4.509 3.960 -0.001 0.000 0.292 48 G HA3 0.550 4.509 3.960 -0.001 0.000 0.292 48 G C -2.290 172.505 174.900 -0.175 0.000 1.427 48 G CA -0.712 44.312 45.100 -0.126 0.000 0.792 48 G HN 0.563 nan 8.290 nan 0.000 0.498 49 E N -1.741 118.390 120.200 -0.116 0.000 2.392 49 E HA 0.665 5.014 4.350 -0.001 0.000 0.279 49 E C -1.908 174.649 176.600 -0.071 0.000 0.964 49 E CA -1.045 55.284 56.400 -0.119 0.000 0.777 49 E CB 2.439 32.077 29.700 -0.102 0.000 1.249 49 E HN 0.542 nan 8.360 nan 0.000 0.449 50 V N 2.238 122.103 119.914 -0.080 0.000 2.525 50 V HA 0.292 4.411 4.120 -0.001 0.000 0.299 50 V C -1.008 175.069 176.094 -0.028 0.000 1.034 50 V CA -0.813 61.466 62.300 -0.034 0.000 0.863 50 V CB 1.481 33.298 31.823 -0.008 0.000 0.999 50 V HN 0.702 nan 8.190 nan 0.000 0.423 51 L N 6.798 128.022 121.223 0.002 0.000 2.260 51 L HA 0.530 4.870 4.340 -0.001 0.000 0.289 51 L C -0.181 176.711 176.870 0.037 0.000 1.057 51 L CA 0.279 55.131 54.840 0.020 0.000 0.811 51 L CB 1.366 43.439 42.059 0.024 0.000 1.184 51 L HN 0.479 nan 8.230 nan 0.000 0.429 52 V N 8.385 128.328 119.914 0.050 0.000 2.368 52 V HA 0.340 4.460 4.120 -0.001 0.000 0.266 52 V C -1.912 174.227 176.094 0.075 0.000 1.045 52 V CA -1.452 60.888 62.300 0.067 0.000 0.899 52 V CB 0.583 32.454 31.823 0.080 0.000 1.006 52 V HN 0.715 nan 8.190 nan 0.000 0.470 53 P HA 0.217 nan 4.420 nan 0.000 0.272 53 P C -2.578 174.768 177.300 0.076 0.000 1.230 53 P CA -1.558 61.582 63.100 0.066 0.000 0.788 53 P CB -0.208 31.524 31.700 0.054 0.000 0.949 54 P HA 0.009 nan 4.420 nan 0.000 0.266 54 P C -0.035 177.307 177.300 0.071 0.000 1.195 54 P CA 0.346 63.483 63.100 0.062 0.000 0.768 54 P CB 0.214 31.924 31.700 0.017 0.000 0.838 55 R N -1.134 119.428 120.500 0.104 0.000 3.770 55 R HA -0.137 4.203 4.340 -0.001 0.000 0.305 55 R C 0.174 176.612 176.300 0.230 0.000 1.184 55 R CA 0.936 57.133 56.100 0.161 0.000 0.823 55 R CB -1.338 29.027 30.300 0.107 0.000 1.285 55 R HN 0.601 nan 8.270 nan 0.000 0.499 56 E N -0.640 119.654 120.200 0.157 0.000 2.392 56 E HA 0.614 4.963 4.350 -0.001 0.000 0.269 56 E C 0.168 176.823 176.600 0.092 0.000 0.924 56 E CA -0.442 56.038 56.400 0.132 0.000 0.784 56 E CB 2.047 31.810 29.700 0.106 0.000 1.292 56 E HN 0.216 nan 8.360 nan 0.000 0.447 57 G N 0.695 109.532 108.800 0.061 0.000 2.453 57 G HA2 0.684 4.643 3.960 -0.001 0.000 0.323 57 G HA3 0.684 4.643 3.960 -0.001 0.000 0.323 57 G C -0.620 174.307 174.900 0.046 0.000 1.198 57 G CA -0.474 44.655 45.100 0.048 0.000 0.959 57 G HN 0.062 nan 8.290 nan 0.000 0.482 58 R N -0.128 120.408 120.500 0.059 0.000 2.673 58 R HA 0.432 4.771 4.340 -0.001 0.000 0.281 58 R C -1.054 175.281 176.300 0.058 0.000 0.991 58 R CA -0.492 55.648 56.100 0.066 0.000 0.896 58 R CB 1.443 31.795 30.300 0.088 0.000 1.201 58 R HN 0.566 nan 8.270 nan 0.000 0.457 59 C N 2.529 121.815 119.300 -0.024 0.000 2.443 59 C HA 0.761 5.220 4.460 -0.001 0.000 0.369 59 C C -0.182 174.740 174.990 -0.114 0.000 1.241 59 C CA -0.356 58.517 59.018 -0.241 0.000 2.413 59 C CB -0.322 27.070 27.740 -0.580 0.000 2.451 59 C HN 0.724 nan 8.230 nan 0.000 0.595 60 F N -0.731 119.020 119.950 -0.333 0.000 2.619 60 F HA 0.668 5.194 4.527 -0.001 0.000 0.308 60 F C -0.857 174.759 175.800 -0.305 0.000 1.097 60 F CA -1.008 56.839 58.000 -0.255 0.000 0.953 60 F CB 0.819 39.694 39.000 -0.207 0.000 1.287 60 F HN 0.473 nan 8.300 nan 0.000 0.446 61 E N 1.821 121.969 120.200 -0.087 0.000 2.191 61 E HA 0.702 5.052 4.350 -0.001 0.000 0.274 61 E C -1.420 175.144 176.600 -0.060 0.000 0.948 61 E CA -1.268 55.035 56.400 -0.161 0.000 0.802 61 E CB 2.976 32.627 29.700 -0.080 0.000 1.137 61 E HN 0.522 nan 8.360 nan 0.000 0.397 62 V N 3.007 122.843 119.914 -0.131 0.000 2.623 62 V HA 0.251 4.370 4.120 -0.001 0.000 0.304 62 V C -0.335 175.702 176.094 -0.095 0.000 1.054 62 V CA -1.203 61.057 62.300 -0.066 0.000 0.882 62 V CB 1.697 33.494 31.823 -0.045 0.000 1.002 62 V HN 0.519 nan 8.190 nan 0.000 0.424 63 K N 2.386 122.751 120.400 -0.059 0.000 2.154 63 K HA 0.647 4.967 4.320 -0.001 0.000 0.264 63 K C 0.466 177.004 176.600 -0.102 0.000 1.008 63 K CA -0.237 56.020 56.287 -0.051 0.000 0.937 63 K CB 1.352 33.850 32.500 -0.004 0.000 1.002 63 K HN 0.910 nan 8.250 nan 0.000 0.469 64 A N 0.623 123.408 122.820 -0.059 0.000 2.584 64 A HA 0.318 4.638 4.320 -0.001 0.000 0.239 64 A C 1.295 178.817 177.584 -0.104 0.000 1.043 64 A CA 1.214 53.221 52.037 -0.051 0.000 0.756 64 A CB -0.884 18.190 19.000 0.122 0.000 0.963 64 A HN 0.942 nan 8.150 nan 0.000 0.511 65 G N 1.401 109.907 108.800 -0.490 0.000 2.175 65 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 65 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 65 G C 0.226 174.801 174.900 -0.540 0.000 0.982 65 G CA 0.651 45.448 45.100 -0.505 0.000 0.641 65 G HN 0.966 nan 8.290 nan 0.000 0.527 66 Q N -1.144 118.324 119.800 -0.554 0.000 2.207 66 Q HA 0.791 5.130 4.340 -0.001 0.000 0.237 66 Q C -0.670 174.952 176.000 -0.630 0.000 0.998 66 Q CA -0.692 54.889 55.803 -0.370 0.000 0.951 66 Q CB 0.982 29.677 28.738 -0.072 0.000 1.213 66 Q HN 0.235 nan 8.270 nan 0.000 0.499 67 F N 0.583 120.613 119.950 0.134 0.000 2.563 67 F HA 0.525 5.052 4.527 -0.001 0.000 0.316 67 F C -0.723 175.284 175.800 0.344 0.000 1.076 67 F CA -0.992 57.121 58.000 0.188 0.000 0.921 67 F CB 1.310 40.426 39.000 0.194 0.000 1.209 67 F HN 0.388 nan 8.300 nan 0.000 0.462 68 F N 0.394 120.550 119.950 0.342 0.000 2.556 68 F HA 0.757 5.283 4.527 -0.001 0.000 0.314 68 F C -1.009 174.983 175.800 0.320 0.000 1.106 68 F CA -1.265 56.876 58.000 0.236 0.000 0.911 68 F CB 1.601 40.644 39.000 0.071 0.000 1.190 68 F HN 0.477 nan 8.300 nan 0.000 0.448 69 R N 4.511 125.218 120.500 0.345 0.000 2.494 69 R HA 0.718 5.058 4.340 -0.001 0.000 0.305 69 R C -1.667 174.762 176.300 0.215 0.000 0.959 69 R CA -0.735 55.514 56.100 0.249 0.000 0.864 69 R CB 1.486 31.907 30.300 0.201 0.000 1.159 69 R HN 0.960 nan 8.270 nan 0.000 0.446 70 I N 2.976 123.697 120.570 0.252 0.000 2.339 70 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 70 I C -0.378 175.963 176.117 0.373 0.000 0.994 70 I CA -0.339 61.096 61.300 0.224 0.000 1.191 70 I CB 1.996 40.091 38.000 0.158 0.000 1.343 70 I HN 0.523 nan 8.210 nan 0.000 0.458 71 S N 3.551 119.453 115.700 0.336 0.000 2.532 71 S HA 0.363 4.832 4.470 -0.001 0.000 0.301 71 S C -0.293 174.485 174.600 0.297 0.000 1.083 71 S CA -0.584 57.833 58.200 0.362 0.000 1.025 71 S CB 1.988 65.315 63.200 0.212 0.000 1.056 71 S HN 0.625 nan 8.310 nan 0.000 0.494 72 S N 1.985 117.770 115.700 0.143 0.000 2.499 72 S HA 0.556 5.025 4.470 -0.001 0.000 0.275 72 S C -0.416 174.186 174.600 0.003 0.000 1.257 72 S CA -0.569 57.607 58.200 -0.041 0.000 1.050 72 S CB -0.367 62.652 63.200 -0.302 0.000 0.937 72 S HN 0.708 nan 8.310 nan 0.000 0.490 73 V N 2.114 122.032 119.914 0.008 0.000 2.760 73 V HA 0.689 4.809 4.120 -0.001 0.000 0.309 73 V C 0.210 176.277 176.094 -0.044 0.000 1.077 73 V CA -0.634 61.667 62.300 0.001 0.000 0.910 73 V CB 0.971 32.819 31.823 0.040 0.000 1.008 73 V HN 1.003 nan 8.190 nan 0.000 0.424 74 E N 2.332 122.488 120.200 -0.074 0.000 4.934 74 E HA -0.196 4.154 4.350 -0.001 0.000 0.166 74 E C 0.729 177.109 176.600 -0.365 0.000 1.091 74 E CA 1.748 58.078 56.400 -0.117 0.000 2.341 74 E CB -1.538 28.168 29.700 0.010 0.000 1.744 74 E HN 1.757 nan 8.360 nan 0.000 0.492 75 G N -0.139 108.278 108.800 -0.638 0.000 2.523 75 G HA2 0.487 4.446 3.960 -0.001 0.000 0.291 75 G HA3 0.487 4.446 3.960 -0.001 0.000 0.291 75 G C -3.266 171.322 174.900 -0.520 0.000 1.450 75 G CA -0.729 43.819 45.100 -0.920 0.000 0.790 75 G HN -0.055 nan 8.290 nan 0.000 0.496 76 P HA 0.403 nan 4.420 nan 0.000 0.276 76 P C -0.801 176.572 177.300 0.121 0.000 1.235 76 P CA 0.125 63.194 63.100 -0.051 0.000 0.772 76 P CB 1.663 33.349 31.700 -0.023 0.000 0.871 77 Q N 2.470 122.327 119.800 0.097 0.000 2.378 77 Q HA 0.437 4.776 4.340 -0.001 0.000 0.262 77 Q C -1.551 174.605 176.000 0.260 0.000 0.978 77 Q CA -0.857 55.060 55.803 0.191 0.000 0.918 77 Q CB 1.558 30.439 28.738 0.238 0.000 1.415 77 Q HN 0.314 nan 8.270 nan 0.000 0.409 78 V N 0.794 120.854 119.914 0.244 0.000 2.863 78 V HA 1.074 5.194 4.120 -0.001 0.000 0.307 78 V C 0.104 176.343 176.094 0.242 0.000 1.061 78 V CA 0.233 62.711 62.300 0.295 0.000 1.024 78 V CB 1.431 33.374 31.823 0.202 0.000 1.049 78 V HN 0.838 nan 8.190 nan 0.000 0.471 79 G N 1.274 110.194 108.800 0.200 0.000 2.542 79 G HA2 0.620 4.579 3.960 -0.001 0.000 0.311 79 G HA3 0.620 4.579 3.960 -0.001 0.000 0.311 79 G C -1.811 173.143 174.900 0.091 0.000 1.298 79 G CA -0.591 44.589 45.100 0.133 0.000 0.973 79 G HN 0.759 nan 8.290 nan 0.000 0.487 80 D N 0.533 120.986 120.400 0.088 0.000 2.381 80 D HA 0.420 5.059 4.640 -0.001 0.000 0.235 80 D C -0.526 175.801 176.300 0.046 0.000 1.068 80 D CA -0.227 53.819 54.000 0.076 0.000 0.832 80 D CB 2.186 43.039 40.800 0.088 0.000 1.101 80 D HN 0.233 nan 8.370 nan 0.000 0.515 81 L N 2.879 124.115 121.223 0.023 0.000 2.309 81 L HA 0.471 4.810 4.340 -0.001 0.000 0.282 81 L C -0.580 176.259 176.870 -0.052 0.000 1.036 81 L CA -0.182 54.643 54.840 -0.025 0.000 0.806 81 L CB 0.924 42.938 42.059 -0.074 0.000 1.220 81 L HN 0.276 nan 8.230 nan 0.000 0.429 82 N N 4.682 123.323 118.700 -0.098 0.000 2.319 82 N HA 0.671 5.411 4.740 -0.001 0.000 0.305 82 N C -1.616 173.846 175.510 -0.080 0.000 1.103 82 N CA -0.755 52.230 53.050 -0.108 0.000 0.815 82 N CB 1.899 40.166 38.487 -0.366 0.000 1.288 82 N HN 0.441 nan 8.380 nan 0.000 0.493 83 L N 1.898 123.158 121.223 0.061 0.000 2.408 83 L HA 0.491 4.831 4.340 -0.001 0.000 0.268 83 L C -0.889 175.781 176.870 -0.333 0.000 0.986 83 L CA -0.782 53.954 54.840 -0.173 0.000 0.820 83 L CB 2.100 44.049 42.059 -0.183 0.000 1.303 83 L HN 0.465 nan 8.230 nan 0.000 0.411 84 H N 1.306 120.290 119.070 -0.143 0.000 2.747 84 H HA 0.226 4.781 4.556 -0.001 0.000 0.371 84 H C -0.789 174.412 175.328 -0.212 0.000 1.161 84 H CA -0.905 55.049 56.048 -0.156 0.000 1.167 84 H CB 2.431 32.107 29.762 -0.142 0.000 1.732 84 H HN 0.456 nan 8.280 nan 0.000 0.544 85 N N 2.124 120.765 118.700 -0.098 0.000 2.440 85 N HA -0.097 4.643 4.740 -0.001 0.000 0.265 85 N C 0.988 176.388 175.510 -0.183 0.000 1.239 85 N CA -0.041 52.919 53.050 -0.149 0.000 0.909 85 N CB 0.670 39.053 38.487 -0.173 0.000 1.066 85 N HN 0.490 nan 8.380 nan 0.000 0.474 86 L N 4.998 126.030 121.223 -0.318 0.000 2.129 86 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 86 L C 1.412 177.991 176.870 -0.485 0.000 1.087 86 L CA 1.826 56.387 54.840 -0.465 0.000 0.757 86 L CB -0.472 41.184 42.059 -0.671 0.000 0.896 86 L HN 0.665 nan 8.230 nan 0.000 0.434 87 H N -2.136 116.894 119.070 -0.067 0.000 2.586 87 H HA 0.311 4.866 4.556 -0.001 0.000 0.273 87 H C -0.193 175.100 175.328 -0.058 0.000 0.997 87 H CA 0.343 56.358 56.048 -0.054 0.000 1.177 87 H CB 0.311 30.046 29.762 -0.045 0.000 1.471 87 H HN 0.275 nan 8.280 nan 0.000 0.538 88 D N 0.561 120.946 120.400 -0.025 0.000 2.474 88 D HA 0.058 4.698 4.640 -0.001 0.000 0.234 88 D C 0.728 176.980 176.300 -0.080 0.000 1.323 88 D CA -0.254 53.719 54.000 -0.046 0.000 0.915 88 D CB 0.074 40.828 40.800 -0.075 0.000 1.487 88 D HN -0.028 nan 8.370 nan 0.000 0.524 89 L N 1.186 122.378 121.223 -0.051 0.000 2.353 89 L HA -0.071 4.268 4.340 -0.001 0.000 0.220 89 L C 1.872 178.798 176.870 0.093 0.000 1.133 89 L CA 1.099 55.933 54.840 -0.010 0.000 0.798 89 L CB -0.356 41.620 42.059 -0.139 0.000 0.922 89 L HN 0.347 nan 8.230 nan 0.000 0.445 90 T N -1.296 113.268 114.554 0.017 0.000 2.915 90 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 90 T C 0.878 175.559 174.700 -0.030 0.000 1.071 90 T CA 0.620 62.748 62.100 0.047 0.000 1.132 90 T CB -0.169 68.765 68.868 0.109 0.000 0.878 90 T HN 0.341 nan 8.240 nan 0.000 0.479 91 E N 2.038 122.058 120.200 -0.300 0.000 2.152 91 E HA 0.331 4.680 4.350 -0.001 0.000 0.285 91 E C -0.285 176.149 176.600 -0.276 0.000 1.043 91 E CA -0.723 55.339 56.400 -0.564 0.000 0.839 91 E CB 0.414 29.466 29.700 -1.080 0.000 1.069 91 E HN 0.228 nan 8.360 nan 0.000 0.399 92 R N 3.097 123.444 120.500 -0.257 0.000 2.766 92 R HA 0.355 4.695 4.340 -0.001 0.000 0.270 92 R C -1.253 174.855 176.300 -0.321 0.000 1.035 92 R CA -0.913 54.925 56.100 -0.437 0.000 0.911 92 R CB -0.122 29.678 30.300 -0.834 0.000 1.243 92 R HN 0.342 nan 8.270 nan 0.000 0.460 93 F N 1.717 121.338 119.950 -0.548 0.000 2.572 93 F HA 0.404 4.931 4.527 -0.000 0.000 0.370 93 F C -0.647 175.158 175.800 0.009 0.000 1.103 93 F CA -0.579 57.339 58.000 -0.137 0.000 1.286 93 F CB 0.419 39.437 39.000 0.029 0.000 1.105 93 F HN 0.434 nan 8.300 nan 0.000 0.583 94 F N 6.799 126.380 119.950 -0.615 0.000 2.363 94 F HA 0.243 4.770 4.527 -0.001 0.000 0.366 94 F C 1.064 176.377 175.800 -0.811 0.000 1.083 94 F CA -0.961 56.718 58.000 -0.535 0.000 1.176 94 F CB 0.379 39.272 39.000 -0.178 0.000 1.432 94 F HN 0.622 nan 8.300 nan 0.000 0.482 95 S N 3.366 118.563 115.700 -0.838 0.000 2.374 95 S HA -0.129 4.341 4.470 -0.001 0.000 0.227 95 S C 2.214 176.591 174.600 -0.371 0.000 1.037 95 S CA 2.018 59.847 58.200 -0.618 0.000 1.024 95 S CB -0.581 62.481 63.200 -0.230 0.000 0.861 95 S HN 0.792 nan 8.310 nan 0.000 0.456 96 G N 0.722 109.275 108.800 -0.411 0.000 2.421 96 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 96 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 96 G C 1.568 176.030 174.900 -0.729 0.000 1.171 96 G CA 1.139 45.958 45.100 -0.468 0.000 0.775 96 G HN 0.541 nan 8.290 nan 0.000 0.543 97 K N -0.031 119.514 120.400 -1.425 0.000 2.155 97 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 97 K C 2.719 178.971 176.600 -0.580 0.000 1.052 97 K CA 1.293 56.993 56.287 -0.978 0.000 0.948 97 K CB -0.399 31.498 32.500 -1.004 0.000 0.728 97 K HN 0.239 nan 8.250 nan 0.000 0.448 98 T N 0.297 114.656 114.554 -0.325 0.000 2.684 98 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 98 T C 1.771 176.496 174.700 0.043 0.000 1.036 98 T CA 1.556 63.710 62.100 0.090 0.000 1.148 98 T CB -0.217 68.894 68.868 0.406 0.000 0.863 98 T HN 0.286 nan 8.240 nan 0.000 0.436 99 R N 0.958 121.433 120.500 -0.041 0.000 2.091 99 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 99 R C 2.611 178.887 176.300 -0.039 0.000 1.136 99 R CA 1.540 57.636 56.100 -0.005 0.000 0.959 99 R CB -0.499 29.778 30.300 -0.038 0.000 0.856 99 R HN 0.388 nan 8.270 nan 0.000 0.437 100 A N 1.005 123.740 122.820 -0.142 0.000 1.902 100 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 100 A C 2.205 179.731 177.584 -0.096 0.000 1.181 100 A CA 1.232 53.222 52.037 -0.079 0.000 0.623 100 A CB -0.410 18.513 19.000 -0.128 0.000 0.818 100 A HN 0.355 nan 8.150 nan 0.000 0.443 101 L N -2.140 118.866 121.223 -0.363 0.000 2.131 101 L HA -0.030 4.310 4.340 -0.001 0.000 0.206 101 L C 2.350 179.013 176.870 -0.344 0.000 1.087 101 L CA 0.909 55.444 54.840 -0.510 0.000 0.767 101 L CB -0.358 41.135 42.059 -0.943 0.000 0.917 101 L HN 0.455 nan 8.230 nan 0.000 0.441 102 H N -1.292 117.810 119.070 0.054 0.000 2.695 102 H HA 0.403 4.959 4.556 -0.001 0.000 0.267 102 H C 0.959 176.354 175.328 0.113 0.000 0.973 102 H CA 0.865 56.982 56.048 0.115 0.000 1.223 102 H CB 1.222 31.087 29.762 0.170 0.000 1.442 102 H HN 0.277 nan 8.280 nan 0.000 0.478 103 G N 0.162 109.088 108.800 0.210 0.000 2.331 103 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.402 103 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.402 103 G C 0.962 175.954 174.900 0.153 0.000 1.275 103 G CA 0.100 45.304 45.100 0.173 0.000 1.003 103 G HN 0.165 nan 8.290 nan 0.000 0.500 104 T N -2.526 112.125 114.554 0.163 0.000 2.881 104 T HA 0.152 4.502 4.350 -0.001 0.000 0.270 104 T C 0.908 175.464 174.700 -0.239 0.000 1.068 104 T CA 2.228 64.356 62.100 0.047 0.000 1.131 104 T CB -0.232 68.743 68.868 0.177 0.000 0.871 104 T HN 0.877 nan 8.240 nan 0.000 0.479 105 H N -0.516 118.621 119.070 0.112 0.000 2.980 105 H HA 0.670 5.226 4.556 -0.001 0.000 0.367 105 H C -0.732 174.674 175.328 0.130 0.000 1.206 105 H CA -0.881 55.233 56.048 0.109 0.000 1.126 105 H CB 2.107 31.904 29.762 0.058 0.000 1.838 105 H HN 0.219 nan 8.280 nan 0.000 0.552 106 V N -1.054 119.011 119.914 0.252 0.000 2.815 106 V HA 0.906 5.025 4.120 -0.001 0.000 0.314 106 V C -0.012 176.150 176.094 0.114 0.000 1.064 106 V CA -0.412 61.978 62.300 0.150 0.000 0.952 106 V CB 1.841 33.735 31.823 0.119 0.000 1.020 106 V HN 0.858 nan 8.190 nan 0.000 0.439 107 T N 0.457 115.022 114.554 0.018 0.000 2.645 107 T HA 0.410 4.759 4.350 -0.001 0.000 0.300 107 T C -0.222 174.425 174.700 -0.088 0.000 1.210 107 T CA 0.010 62.098 62.100 -0.020 0.000 1.034 107 T CB 1.596 70.485 68.868 0.034 0.000 1.537 107 T HN 1.073 nan 8.240 nan 0.000 0.492 108 T N 1.638 116.139 114.554 -0.088 0.000 2.819 108 T HA 0.369 4.719 4.350 -0.001 0.000 0.282 108 T C 1.400 176.065 174.700 -0.059 0.000 1.013 108 T CA 1.706 63.753 62.100 -0.089 0.000 1.159 108 T CB -0.277 68.553 68.868 -0.064 0.000 1.007 108 T HN 1.404 nan 8.240 nan 0.000 0.514 109 G N 2.965 111.735 108.800 -0.051 0.000 2.217 109 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.246 109 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.246 109 G C -0.043 174.838 174.900 -0.033 0.000 0.990 109 G CA 0.037 45.127 45.100 -0.017 0.000 0.627 109 G HN 0.693 nan 8.290 nan 0.000 0.522 110 E N 0.511 120.630 120.200 -0.135 0.000 2.280 110 E HA 0.683 5.033 4.350 -0.001 0.000 0.264 110 E C 0.263 176.747 176.600 -0.193 0.000 1.064 110 E CA -0.842 55.328 56.400 -0.383 0.000 0.900 110 E CB 0.728 30.054 29.700 -0.623 0.000 1.123 110 E HN 0.256 nan 8.360 nan 0.000 0.418 111 R N 0.962 121.393 120.500 -0.115 0.000 2.778 111 R HA 0.498 4.837 4.340 -0.001 0.000 0.277 111 R C -0.686 175.686 176.300 0.119 0.000 0.977 111 R CA -0.837 55.251 56.100 -0.020 0.000 0.950 111 R CB 0.527 30.614 30.300 -0.355 0.000 1.165 111 R HN 0.448 nan 8.270 nan 0.000 0.474 112 L N 1.763 123.014 121.223 0.047 0.000 2.265 112 L HA 0.430 4.770 4.340 -0.001 0.000 0.289 112 L C -0.639 176.343 176.870 0.188 0.000 1.033 112 L CA -0.603 54.390 54.840 0.256 0.000 0.814 112 L CB 0.504 42.552 42.059 -0.018 0.000 1.203 112 L HN 0.349 nan 8.230 nan 0.000 0.423 113 W N 1.779 123.330 121.300 0.418 0.000 2.449 113 W HA 0.444 5.104 4.660 -0.000 0.000 0.331 113 W C 0.739 177.433 176.519 0.291 0.000 1.119 113 W CA -0.249 57.261 57.345 0.276 0.000 1.240 113 W CB 1.681 31.236 29.460 0.158 0.000 1.251 113 W HN 0.500 nan 8.180 nan 0.000 0.576 114 S N 2.012 117.983 115.700 0.453 0.000 2.681 114 S HA 0.385 4.854 4.470 -0.001 0.000 0.270 114 S C 0.167 174.988 174.600 0.368 0.000 1.209 114 S CA -1.042 57.346 58.200 0.314 0.000 0.988 114 S CB 0.581 63.891 63.200 0.184 0.000 1.006 114 S HN 0.510 nan 8.310 nan 0.000 0.558 115 N N 0.436 119.241 118.700 0.174 0.000 2.354 115 N HA 0.162 4.901 4.740 -0.001 0.000 0.246 115 N C -0.256 175.275 175.510 0.035 0.000 1.285 115 N CA -0.564 52.425 53.050 -0.102 0.000 0.925 115 N CB -0.302 38.002 38.487 -0.305 0.000 1.174 115 N HN 0.702 nan 8.380 nan 0.000 0.478 116 L N -0.149 120.957 121.223 -0.195 0.000 2.426 116 L HA 0.204 4.543 4.340 -0.001 0.000 0.271 116 L C -1.053 175.697 176.870 -0.199 0.000 1.169 116 L CA -1.298 53.482 54.840 -0.101 0.000 0.836 116 L CB 0.329 42.331 42.059 -0.095 0.000 1.112 116 L HN 0.527 nan 8.230 nan 0.000 0.465 117 P HA 0.015 nan 4.420 nan 0.000 0.262 117 P C 0.618 177.802 177.300 -0.193 0.000 1.304 117 P CA 0.441 63.400 63.100 -0.235 0.000 0.859 117 P CB 0.187 31.733 31.700 -0.256 0.000 1.310 118 Y N -0.018 120.320 120.300 0.062 0.000 2.286 118 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 118 Y C 1.503 177.484 175.900 0.135 0.000 1.124 118 Y CA -0.491 57.658 58.100 0.082 0.000 1.178 118 Y CB -1.117 37.380 38.460 0.061 0.000 1.010 118 Y HN -0.238 nan 8.280 nan 0.000 0.536 119 L N 2.588 124.006 121.223 0.325 0.000 3.796 119 L HA -0.288 4.052 4.340 -0.001 0.000 0.509 119 L C 0.177 177.299 176.870 0.420 0.000 1.012 119 L CA 0.877 55.930 54.840 0.355 0.000 0.810 119 L CB -0.621 41.580 42.059 0.236 0.000 0.970 119 L HN 0.444 nan 8.230 nan 0.000 0.703 120 R N 2.695 123.462 120.500 0.444 0.000 2.799 120 R HA 0.866 5.205 4.340 -0.001 0.000 0.270 120 R C -2.864 173.514 176.300 0.130 0.000 1.010 120 R CA -2.087 54.229 56.100 0.361 0.000 0.916 120 R CB 0.598 31.023 30.300 0.209 0.000 1.228 120 R HN 0.061 nan 8.270 nan 0.000 0.469 124 T N 1.900 116.539 114.554 0.142 0.000 2.812 124 T HA 0.547 4.897 4.350 -0.001 0.000 0.282 124 T C -0.099 174.648 174.700 0.079 0.000 0.990 124 T CA -0.186 61.999 62.100 0.142 0.000 0.960 124 T CB 0.740 69.766 68.868 0.265 0.000 0.948 124 T HN 0.494 nan 8.240 nan 0.000 0.438 125 I N 4.416 124.946 120.570 -0.066 0.000 2.517 125 I HA 0.167 4.336 4.170 -0.001 0.000 0.285 125 I C 1.472 177.492 176.117 -0.162 0.000 1.106 125 I CA 0.101 61.203 61.300 -0.330 0.000 1.402 125 I CB 0.586 38.336 38.000 -0.417 0.000 1.399 125 I HN 0.726 nan 8.210 nan 0.000 0.535 126 I N 1.548 122.025 120.570 -0.155 0.000 3.939 126 I HA 0.364 4.533 4.170 -0.001 0.000 0.313 126 I C 0.095 176.169 176.117 -0.073 0.000 1.274 126 I CA 0.318 61.594 61.300 -0.039 0.000 1.301 126 I CB 0.417 38.461 38.000 0.073 0.000 1.105 126 I HN 0.370 nan 8.210 nan 0.000 0.427 127 E N 1.768 121.894 120.200 -0.124 0.000 2.343 127 E HA 0.390 4.739 4.350 -0.001 0.000 0.278 127 E C -1.686 174.816 176.600 -0.163 0.000 0.910 127 E CA -0.380 55.968 56.400 -0.086 0.000 0.757 127 E CB 2.673 32.398 29.700 0.041 0.000 1.218 127 E HN 0.116 nan 8.360 nan 0.000 0.435 128 D N 1.007 121.315 120.400 -0.153 0.000 2.479 128 D HA 0.103 4.743 4.640 -0.001 0.000 0.246 128 D C 0.655 176.881 176.300 -0.124 0.000 1.336 128 D CA -0.359 53.555 54.000 -0.143 0.000 0.967 128 D CB 1.097 41.846 40.800 -0.085 0.000 1.275 128 D HN 0.350 nan 8.370 nan 0.000 0.577 129 T N 0.937 115.357 114.554 -0.223 0.000 3.035 129 T HA -0.027 4.322 4.350 -0.001 0.000 0.268 129 T C 1.653 176.383 174.700 0.051 0.000 1.109 129 T CA 0.509 62.509 62.100 -0.166 0.000 1.119 129 T CB -0.139 68.519 68.868 -0.350 0.000 0.900 129 T HN 0.421 nan 8.240 nan 0.000 0.503 130 L N 0.947 122.153 121.223 -0.028 0.000 2.629 130 L HA 0.383 4.722 4.340 -0.001 0.000 0.230 130 L C 2.524 179.076 176.870 -0.530 0.000 1.151 130 L CA -0.029 54.600 54.840 -0.351 0.000 0.924 130 L CB -0.335 41.550 42.059 -0.290 0.000 1.137 130 L HN 0.405 nan 8.230 nan 0.000 0.457 131 G N 0.530 109.216 108.800 -0.191 0.000 2.498 131 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 131 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 131 G C 1.288 176.145 174.900 -0.071 0.000 1.119 131 G CA 0.187 45.229 45.100 -0.097 0.000 0.766 131 G HN 0.714 nan 8.290 nan 0.000 0.552 132 W N -0.465 120.861 121.300 0.043 0.000 2.525 132 W HA 0.007 4.667 4.660 -0.001 0.000 0.259 132 W C 1.674 178.214 176.519 0.035 0.000 1.253 132 W CA 0.347 57.706 57.345 0.024 0.000 1.262 132 W CB -0.899 28.564 29.460 0.006 0.000 1.122 132 W HN 0.253 nan 8.180 nan 0.000 0.607 133 Y N 2.426 122.293 120.300 -0.721 0.000 2.145 133 Y HA 0.097 4.647 4.550 -0.001 0.000 0.286 133 Y C 2.216 177.991 175.900 -0.208 0.000 1.145 133 Y CA 3.020 60.721 58.100 -0.665 0.000 1.148 133 Y CB -0.574 37.335 38.460 -0.918 0.000 0.981 133 Y HN 0.155 nan 8.280 nan 0.000 0.507 134 G N 0.620 109.401 108.800 -0.031 0.000 2.556 134 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.283 134 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.283 134 G C -0.428 174.491 174.900 0.031 0.000 1.177 134 G CA 0.195 45.288 45.100 -0.012 0.000 0.978 134 G HN 0.366 nan 8.290 nan 0.000 0.554 135 I N 2.526 123.091 120.570 -0.007 0.000 2.418 135 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 135 I C -0.059 176.049 176.117 -0.014 0.000 1.008 135 I CA -0.675 60.643 61.300 0.030 0.000 1.104 135 I CB 1.702 39.727 38.000 0.042 0.000 1.264 135 I HN 0.776 nan 8.210 nan 0.000 0.438 136 D N 5.536 125.960 120.400 0.041 0.000 2.414 136 D HA -0.010 4.629 4.640 -0.001 0.000 0.251 136 D C 1.052 177.321 176.300 -0.051 0.000 1.252 136 D CA -0.415 53.566 54.000 -0.032 0.000 0.999 136 D CB 0.594 41.442 40.800 0.080 0.000 1.093 136 D HN 0.533 nan 8.370 nan 0.000 0.515 137 Q N -0.585 119.076 119.800 -0.231 0.000 2.439 137 Q HA -0.183 4.156 4.340 -0.001 0.000 0.211 137 Q C 0.852 176.617 176.000 -0.391 0.000 0.978 137 Q CA 1.335 56.922 55.803 -0.359 0.000 0.897 137 Q CB -0.664 27.772 28.738 -0.503 0.000 0.956 137 Q HN 0.689 nan 8.270 nan 0.000 0.483 138 Y N 0.141 120.467 120.300 0.043 0.000 2.462 138 Y HA 0.399 4.949 4.550 -0.001 0.000 0.261 138 Y C 1.568 177.585 175.900 0.195 0.000 1.146 138 Y CA 0.129 58.234 58.100 0.009 0.000 1.283 138 Y CB 0.577 38.921 38.460 -0.193 0.000 1.090 138 Y HN 0.273 nan 8.280 nan 0.000 0.526 139 G N -0.042 108.963 108.800 0.341 0.000 2.131 139 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.223 139 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.223 139 G C 0.482 175.608 174.900 0.377 0.000 0.990 139 G CA -0.199 45.115 45.100 0.357 0.000 0.671 139 G HN 0.706 nan 8.290 nan 0.000 0.521 140 G N -0.465 108.608 108.800 0.454 0.000 2.377 140 G HA2 0.698 4.657 3.960 -0.001 0.000 0.299 140 G HA3 0.698 4.657 3.960 -0.001 0.000 0.299 140 G C -0.136 174.813 174.900 0.082 0.000 1.150 140 G CA 0.676 45.951 45.100 0.293 0.000 0.847 140 G HN 0.857 nan 8.290 nan 0.000 0.501 141 S N -0.773 114.712 115.700 -0.358 0.000 2.651 141 S HA 0.594 5.063 4.470 -0.001 0.000 0.279 141 S C -0.872 173.293 174.600 -0.726 0.000 1.148 141 S CA -0.528 57.320 58.200 -0.587 0.000 0.837 141 S CB 1.950 64.640 63.200 -0.850 0.000 1.138 141 S HN 0.704 nan 8.310 nan 0.000 0.478 142 V N 2.591 122.146 119.914 -0.598 0.000 2.713 142 V HA 0.568 4.688 4.120 -0.001 0.000 0.307 142 V C -1.071 174.879 176.094 -0.240 0.000 1.052 142 V CA -0.004 61.978 62.300 -0.530 0.000 0.967 142 V CB 0.739 32.036 31.823 -0.876 0.000 1.019 142 V HN 0.982 nan 8.190 nan 0.000 0.459 143 H N 2.576 121.718 119.070 0.119 0.000 3.113 143 H HA -0.103 4.452 4.556 -0.001 0.000 0.358 143 H C -0.454 174.967 175.328 0.155 0.000 1.239 143 H CA 0.698 56.807 56.048 0.103 0.000 1.199 143 H CB -1.327 28.456 29.762 0.035 0.000 1.577 143 H HN 1.009 nan 8.280 nan 0.000 0.430 144 D N -0.139 120.371 120.400 0.184 0.000 2.225 144 D HA 0.437 5.077 4.640 -0.001 0.000 0.249 144 D C 1.154 177.445 176.300 -0.015 0.000 1.052 144 D CA -0.409 53.519 54.000 -0.122 0.000 0.909 144 D CB 1.648 42.293 40.800 -0.259 0.000 1.186 144 D HN 0.158 nan 8.370 nan 0.000 0.431 145 V N 0.715 120.581 119.914 -0.080 0.000 2.854 145 V HA 0.280 4.399 4.120 -0.001 0.000 0.366 145 V C 0.810 176.881 176.094 -0.038 0.000 1.322 145 V CA -0.245 62.090 62.300 0.057 0.000 1.243 145 V CB -1.122 30.810 31.823 0.181 0.000 1.337 145 V HN 0.715 nan 8.190 nan 0.000 0.585 146 I N -2.141 118.346 120.570 -0.137 0.000 4.312 146 I HA 0.674 4.843 4.170 -0.001 0.000 0.324 146 I C 1.219 177.124 176.117 -0.354 0.000 1.298 146 I CA 0.283 61.474 61.300 -0.180 0.000 1.231 146 I CB 0.175 38.056 38.000 -0.199 0.000 1.152 146 I HN 0.240 nan 8.210 nan 0.000 0.421 147 G N 1.366 109.968 108.800 -0.330 0.000 2.563 147 G HA2 0.391 4.350 3.960 -0.001 0.000 0.283 147 G HA3 0.391 4.350 3.960 -0.001 0.000 0.283 147 G C 0.761 175.617 174.900 -0.072 0.000 1.309 147 G CA 0.578 45.499 45.100 -0.299 0.000 1.022 147 G HN 0.321 nan 8.290 nan 0.000 0.501 148 T N -3.294 111.263 114.554 0.006 0.000 3.085 148 T HA 0.319 4.668 4.350 -0.001 0.000 0.241 148 T C 0.608 175.368 174.700 0.099 0.000 0.988 148 T CA 0.690 62.821 62.100 0.052 0.000 1.117 148 T CB 0.101 68.992 68.868 0.038 0.000 0.978 148 T HN 1.224 nan 8.240 nan 0.000 0.454 149 R N -0.032 120.538 120.500 0.116 0.000 6.476 149 R HA 0.111 4.450 4.340 -0.001 0.000 0.240 149 R C -0.733 175.653 176.300 0.143 0.000 0.896 149 R CA -0.577 55.606 56.100 0.139 0.000 1.556 149 R CB -1.464 28.929 30.300 0.154 0.000 1.228 149 R HN 0.541 nan 8.270 nan 0.000 0.798 150 C N 0.707 120.095 119.300 0.147 0.000 2.676 150 C HA 0.702 5.162 4.460 -0.001 0.000 0.416 150 C C 0.245 175.335 174.990 0.168 0.000 1.299 150 C CA 0.653 59.754 59.018 0.139 0.000 2.048 150 C CB -0.409 27.405 27.740 0.123 0.000 2.713 150 C HN 0.969 nan 8.230 nan 0.000 0.624 151 D N 1.655 122.143 120.400 0.147 0.000 2.655 151 D HA 0.506 5.146 4.640 -0.001 0.000 0.229 151 D C -2.365 173.998 176.300 0.105 0.000 1.229 151 D CA -1.302 52.796 54.000 0.164 0.000 0.807 151 D CB 1.348 42.210 40.800 0.104 0.000 1.514 151 D HN 0.254 nan 8.370 nan 0.000 0.444 152 P HA -0.088 nan 4.420 nan 0.000 0.225 152 P C 0.677 177.862 177.300 -0.192 0.000 1.156 152 P CA 0.874 63.921 63.100 -0.089 0.000 0.787 152 P CB 0.009 31.599 31.700 -0.184 0.000 0.802 153 Y N 0.660 120.971 120.300 0.018 0.000 2.220 153 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 153 Y C 2.722 178.612 175.900 -0.018 0.000 1.129 153 Y CA 1.658 59.751 58.100 -0.012 0.000 1.161 153 Y CB -1.799 36.634 38.460 -0.044 0.000 0.997 153 Y HN -0.086 nan 8.280 nan 0.000 0.522 154 T N -0.463 114.170 114.554 0.132 0.000 2.777 154 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 154 T C 2.298 177.017 174.700 0.031 0.000 1.040 154 T CA 1.335 63.479 62.100 0.073 0.000 1.141 154 T CB -0.949 67.962 68.868 0.070 0.000 0.868 154 T HN 0.591 nan 8.240 nan 0.000 0.444 155 G N 1.967 110.776 108.800 0.014 0.000 2.446 155 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 155 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 155 G C 1.546 176.413 174.900 -0.054 0.000 1.168 155 G CA 0.882 45.968 45.100 -0.023 0.000 0.771 155 G HN 0.504 nan 8.290 nan 0.000 0.551 156 N N 0.415 119.067 118.700 -0.081 0.000 2.120 156 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 156 N C 2.321 177.795 175.510 -0.061 0.000 1.024 156 N CA 1.484 54.455 53.050 -0.132 0.000 0.852 156 N CB -0.153 38.229 38.487 -0.175 0.000 1.003 156 N HN 0.276 nan 8.380 nan 0.000 0.424 157 L N 1.225 122.441 121.223 -0.011 0.000 2.012 157 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 157 L C 2.145 179.014 176.870 -0.003 0.000 1.073 157 L CA 1.529 56.373 54.840 0.007 0.000 0.748 157 L CB -0.486 41.590 42.059 0.029 0.000 0.891 157 L HN 0.189 nan 8.230 nan 0.000 0.431 158 L N -1.311 119.908 121.223 -0.006 0.000 2.202 158 L HA 0.145 4.484 4.340 -0.001 0.000 0.205 158 L C 2.163 179.023 176.870 -0.017 0.000 1.083 158 L CA 0.776 55.613 54.840 -0.005 0.000 0.790 158 L CB -0.432 41.628 42.059 0.002 0.000 0.942 158 L HN 0.343 nan 8.230 nan 0.000 0.452 159 A N -0.728 122.073 122.820 -0.032 0.000 2.358 159 A HA 0.518 4.837 4.320 -0.001 0.000 0.223 159 A C 1.066 178.621 177.584 -0.048 0.000 1.218 159 A CA 0.455 52.468 52.037 -0.039 0.000 0.942 159 A CB 0.219 19.189 19.000 -0.050 0.000 1.005 159 A HN 0.355 nan 8.150 nan 0.000 0.514 160 G N -1.274 107.487 108.800 -0.066 0.000 2.860 160 G HA2 0.430 4.390 3.960 -0.001 0.000 0.553 160 G HA3 0.430 4.390 3.960 -0.001 0.000 0.553 160 G C 0.957 175.769 174.900 -0.148 0.000 1.439 160 G CA 0.030 45.074 45.100 -0.094 0.000 0.879 160 G HN 2.503 nan 8.290 nan 0.000 0.545 161 G N -1.005 107.660 108.800 -0.225 0.000 2.796 161 G HA2 0.311 4.271 3.960 -0.001 0.000 0.571 161 G HA3 0.311 4.271 3.960 -0.001 0.000 0.571 161 G C -0.537 174.037 174.900 -0.544 0.000 1.370 161 G CA 0.413 45.374 45.100 -0.231 0.000 0.856 161 G HN 2.027 nan 8.290 nan 0.000 0.538 162 H N -0.838 118.208 119.070 -0.040 0.000 3.078 162 H HA 0.429 4.985 4.556 -0.001 0.000 0.319 162 H C -1.420 173.731 175.328 -0.294 0.000 0.995 162 H CA -0.358 55.616 56.048 -0.123 0.000 1.417 162 H CB 1.518 31.239 29.762 -0.069 0.000 1.598 162 H HN 0.584 nan 8.280 nan 0.000 0.515 163 Y N 3.157 123.285 120.300 -0.287 0.000 2.341 163 Y HA 0.212 4.761 4.550 -0.001 0.000 0.338 163 Y C 0.266 176.044 175.900 -0.203 0.000 0.965 163 Y CA -0.564 57.373 58.100 -0.271 0.000 1.108 163 Y CB 0.870 39.270 38.460 -0.101 0.000 1.180 163 Y HN 0.553 nan 8.280 nan 0.000 0.458 164 H N 4.410 123.213 119.070 -0.444 0.000 2.586 164 H HA 0.201 4.757 4.556 -0.001 0.000 0.273 164 H C 0.133 175.150 175.328 -0.518 0.000 0.997 164 H CA 0.401 56.252 56.048 -0.327 0.000 1.177 164 H CB 0.329 29.951 29.762 -0.233 0.000 1.471 164 H HN 0.772 nan 8.280 nan 0.000 0.538 165 H N -0.516 118.265 119.070 -0.481 0.000 2.512 165 H HA 0.162 4.717 4.556 -0.001 0.000 0.276 165 H C 0.310 175.736 175.328 0.165 0.000 1.126 165 H CA -0.253 55.708 56.048 -0.145 0.000 1.060 165 H CB 0.225 29.881 29.762 -0.177 0.000 1.646 165 H HN 0.133 nan 8.280 nan 0.000 0.571 166 C N 0.296 119.774 119.300 0.297 0.000 2.700 166 C HA -0.050 4.410 4.460 -0.001 0.000 0.397 166 C C 2.395 177.498 174.990 0.187 0.000 1.301 166 C CA -0.514 58.678 59.018 0.290 0.000 2.219 166 C CB 0.770 28.668 27.740 0.263 0.000 2.699 166 C HN 0.682 nan 8.230 nan 0.000 0.669 167 C N 0.020 119.427 119.300 0.178 0.000 2.425 167 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 167 C C 2.585 177.650 174.990 0.124 0.000 1.280 167 C CA 1.570 60.670 59.018 0.137 0.000 1.744 167 C CB -1.955 25.864 27.740 0.132 0.000 1.989 167 C HN 1.091 nan 8.230 nan 0.000 0.491 168 H N 1.168 120.290 119.070 0.087 0.000 2.319 168 H HA -0.137 4.419 4.556 -0.001 0.000 0.297 168 H C 2.223 177.593 175.328 0.069 0.000 1.097 168 H CA 2.340 58.440 56.048 0.088 0.000 1.285 168 H CB -0.126 29.719 29.762 0.138 0.000 1.368 168 H HN 0.335 nan 8.280 nan 0.000 0.495 169 S N -0.019 115.694 115.700 0.023 0.000 2.387 169 S HA -0.117 4.352 4.470 -0.001 0.000 0.226 169 S C 1.894 176.424 174.600 -0.115 0.000 1.026 169 S CA 0.945 59.102 58.200 -0.072 0.000 0.972 169 S CB -0.138 63.044 63.200 -0.030 0.000 0.814 169 S HN 0.553 nan 8.310 nan 0.000 0.477 170 N N 1.932 120.591 118.700 -0.069 0.000 2.120 170 N HA 0.003 4.743 4.740 -0.001 0.000 0.188 170 N C 1.643 177.121 175.510 -0.053 0.000 1.024 170 N CA 0.887 53.904 53.050 -0.054 0.000 0.852 170 N CB -0.612 37.886 38.487 0.019 0.000 1.003 170 N HN 0.336 nan 8.380 nan 0.000 0.424 171 L N 0.437 121.623 121.223 -0.061 0.000 2.056 171 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 171 L C 2.217 179.025 176.870 -0.104 0.000 1.078 171 L CA 1.074 55.869 54.840 -0.076 0.000 0.749 171 L CB -0.776 41.233 42.059 -0.083 0.000 0.901 171 L HN 0.142 nan 8.230 nan 0.000 0.433 172 T N -0.587 113.870 114.554 -0.161 0.000 2.674 172 T HA -0.170 4.180 4.350 -0.001 0.000 0.265 172 T C 2.047 176.693 174.700 -0.090 0.000 1.039 172 T CA 1.262 63.275 62.100 -0.144 0.000 1.150 172 T CB -0.149 68.605 68.868 -0.191 0.000 0.864 172 T HN 0.274 nan 8.240 nan 0.000 0.427 173 R N 0.939 121.384 120.500 -0.092 0.000 2.081 173 R HA 0.012 4.351 4.340 -0.001 0.000 0.235 173 R C 2.822 179.091 176.300 -0.052 0.000 1.131 173 R CA 1.289 57.344 56.100 -0.075 0.000 0.960 173 R CB -0.527 29.720 30.300 -0.088 0.000 0.856 173 R HN 0.360 nan 8.270 nan 0.000 0.436 174 A N 1.338 124.131 122.820 -0.045 0.000 1.902 174 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 174 A C 2.101 179.670 177.584 -0.026 0.000 1.181 174 A CA 1.141 53.163 52.037 -0.024 0.000 0.623 174 A CB -0.479 18.508 19.000 -0.022 0.000 0.818 174 A HN 0.217 nan 8.150 nan 0.000 0.443 175 L N -0.319 120.870 121.223 -0.057 0.000 2.027 175 L HA -0.031 4.309 4.340 -0.001 0.000 0.206 175 L C 2.731 179.571 176.870 -0.049 0.000 1.074 175 L CA 2.154 56.947 54.840 -0.079 0.000 0.745 175 L CB -0.894 41.101 42.059 -0.108 0.000 0.898 175 L HN 0.354 nan 8.230 nan 0.000 0.433 176 A N -0.706 122.085 122.820 -0.049 0.000 1.883 176 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 176 A C 2.002 179.564 177.584 -0.035 0.000 1.186 176 A CA 2.022 54.031 52.037 -0.047 0.000 0.624 176 A CB -0.919 18.048 19.000 -0.055 0.000 0.822 176 A HN 0.526 nan 8.150 nan 0.000 0.444 177 D N -1.643 118.742 120.400 -0.025 0.000 2.117 177 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 177 D C 1.754 178.047 176.300 -0.011 0.000 0.987 177 D CA 1.713 55.700 54.000 -0.021 0.000 0.829 177 D CB -0.501 40.292 40.800 -0.011 0.000 0.961 177 D HN 0.730 nan 8.370 nan 0.000 0.460 178 H N -0.412 118.614 119.070 -0.075 0.000 2.357 178 H HA -0.051 4.504 4.556 -0.001 0.000 0.301 178 H C 1.882 177.158 175.328 -0.087 0.000 1.082 178 H CA 2.373 58.373 56.048 -0.081 0.000 1.342 178 H CB 0.160 29.861 29.762 -0.102 0.000 1.389 178 H HN 0.171 nan 8.280 nan 0.000 0.511 179 T N -4.037 110.530 114.554 0.022 0.000 3.044 179 T HA 0.197 4.546 4.350 -0.001 0.000 0.250 179 T C 1.782 176.447 174.700 -0.058 0.000 1.081 179 T CA 0.545 62.628 62.100 -0.028 0.000 1.040 179 T CB 0.025 68.869 68.868 -0.040 0.000 0.962 179 T HN 0.541 nan 8.240 nan 0.000 0.506 180 G N 1.477 110.241 108.800 -0.059 0.000 2.168 180 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.263 180 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.263 180 G C 0.031 174.902 174.900 -0.049 0.000 0.977 180 G CA 0.318 45.384 45.100 -0.057 0.000 0.659 180 G HN 0.646 nan 8.290 nan 0.000 0.533 181 L N 1.258 122.452 121.223 -0.048 0.000 2.461 181 L HA 0.276 4.616 4.340 -0.001 0.000 0.272 181 L C -1.325 175.518 176.870 -0.044 0.000 1.197 181 L CA -1.645 53.169 54.840 -0.042 0.000 0.836 181 L CB 0.380 42.413 42.059 -0.044 0.000 1.105 181 L HN -0.041 nan 8.230 nan 0.000 0.477 182 P HA -0.048 nan 4.420 nan 0.000 0.267 182 P C 0.451 177.718 177.300 -0.055 0.000 1.200 182 P CA -0.326 62.742 63.100 -0.053 0.000 0.772 182 P CB 0.623 32.299 31.700 -0.040 0.000 0.855 183 L N 3.425 124.583 121.223 -0.108 0.000 2.013 183 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 183 L C 2.033 178.913 176.870 0.017 0.000 1.073 183 L CA 2.124 56.903 54.840 -0.102 0.000 0.753 183 L CB -1.155 40.779 42.059 -0.207 0.000 0.890 183 L HN 0.483 nan 8.230 nan 0.000 0.432 184 H N -1.958 117.114 119.070 0.004 0.000 2.529 184 H HA -0.063 4.492 4.556 -0.001 0.000 0.277 184 H C 1.927 177.268 175.328 0.022 0.000 0.999 184 H CA 0.659 56.723 56.048 0.026 0.000 1.256 184 H CB 0.389 30.172 29.762 0.036 0.000 1.402 184 H HN 0.513 nan 8.280 nan 0.000 0.566 185 E N 0.975 121.242 120.200 0.111 0.000 2.051 185 E HA -0.108 4.241 4.350 -0.001 0.000 0.189 185 E C 2.405 179.032 176.600 0.045 0.000 0.979 185 E CA 0.644 57.082 56.400 0.062 0.000 0.803 185 E CB 0.049 29.765 29.700 0.028 0.000 0.761 185 E HN 0.439 nan 8.360 nan 0.000 0.451 186 A N 1.365 124.199 122.820 0.023 0.000 1.908 186 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 186 A C 1.412 179.012 177.584 0.026 0.000 1.181 186 A CA 1.075 53.111 52.037 -0.002 0.000 0.627 186 A CB -0.492 18.489 19.000 -0.032 0.000 0.818 186 A HN 0.402 nan 8.150 nan 0.000 0.445 190 V N 2.853 122.894 119.914 0.211 0.000 2.763 190 V HA 0.084 4.203 4.120 -0.001 0.000 0.306 190 V C 0.048 176.246 176.094 0.173 0.000 1.059 190 V CA 0.342 62.712 62.300 0.116 0.000 1.138 190 V CB 0.181 31.998 31.823 -0.010 0.000 0.940 190 V HN 0.283 nan 8.190 nan 0.000 0.489 191 H N 0.862 120.007 119.070 0.124 0.000 2.960 191 H HA 0.485 5.041 4.556 -0.001 0.000 0.338 191 H C -1.212 174.190 175.328 0.123 0.000 1.261 191 H CA -1.296 54.810 56.048 0.097 0.000 1.136 191 H CB 1.073 30.859 29.762 0.040 0.000 1.875 191 H HN 0.466 nan 8.280 nan 0.000 0.550 192 D N 1.478 122.011 120.400 0.222 0.000 2.488 192 D HA 0.180 4.820 4.640 -0.001 0.000 0.238 192 D C 0.837 177.295 176.300 0.262 0.000 1.138 192 D CA 0.094 54.192 54.000 0.164 0.000 0.873 192 D CB 1.087 41.947 40.800 0.100 0.000 1.183 192 D HN 0.486 nan 8.370 nan 0.000 0.458 193 V N 0.079 120.131 119.914 0.231 0.000 2.997 193 V HA 0.452 4.571 4.120 -0.001 0.000 0.311 193 V C -0.071 176.258 176.094 0.392 0.000 1.066 193 V CA -1.155 61.312 62.300 0.278 0.000 1.039 193 V CB 1.405 33.313 31.823 0.142 0.000 1.081 193 V HN 0.337 nan 8.190 nan 0.000 0.467 194 L N 2.913 124.303 121.223 0.277 0.000 2.281 194 L HA 0.482 4.821 4.340 -0.001 0.000 0.285 194 L C 0.195 177.130 176.870 0.108 0.000 1.074 194 L CA 0.222 55.154 54.840 0.154 0.000 0.817 194 L CB 0.302 42.315 42.059 -0.077 0.000 1.168 194 L HN 0.740 nan 8.230 nan 0.000 0.434 195 N N 4.944 123.722 118.700 0.130 0.000 2.868 195 N HA 0.120 4.860 4.740 -0.001 0.000 0.252 195 N C -0.874 174.713 175.510 0.128 0.000 1.130 195 N CA -0.131 52.992 53.050 0.122 0.000 1.026 195 N CB 0.688 39.254 38.487 0.131 0.000 1.335 195 N HN 0.412 nan 8.380 nan 0.000 0.516 196 V N 4.116 124.067 119.914 0.061 0.000 2.529 196 V HA 0.128 4.248 4.120 -0.001 0.000 0.292 196 V C 0.222 176.321 176.094 0.008 0.000 1.028 196 V CA 0.135 62.404 62.300 -0.050 0.000 1.074 196 V CB -1.147 30.479 31.823 -0.328 0.000 0.958 196 V HN 0.454 nan 8.190 nan 0.000 0.481 200 T N 2.416 116.891 114.554 -0.133 0.000 2.762 200 T HA 0.982 5.332 4.350 -0.001 0.000 0.301 200 T C -0.188 174.179 174.700 -0.555 0.000 1.299 200 T CA 0.192 62.063 62.100 -0.380 0.000 1.005 200 T CB 1.498 70.231 68.868 -0.224 0.000 1.377 200 T HN 2.139 nan 8.240 nan 0.000 0.504 201 G N -0.266 107.760 108.800 -1.289 0.000 2.427 201 G HA2 0.553 4.513 3.960 -0.001 0.000 0.306 201 G HA3 0.553 4.513 3.960 -0.001 0.000 0.306 201 G C -2.270 172.027 174.900 -1.006 0.000 1.280 201 G CA -0.924 43.618 45.100 -0.930 0.000 0.837 201 G HN 0.634 nan 8.290 nan 0.000 0.482 202 F N 1.308 121.278 119.950 0.033 0.000 2.469 202 F HA 0.551 5.077 4.527 -0.000 0.000 0.332 202 F C 1.210 177.282 175.800 0.453 0.000 1.103 202 F CA -0.495 57.647 58.000 0.237 0.000 0.979 202 F CB 2.098 41.200 39.000 0.169 0.000 1.137 202 F HN 0.530 nan 8.300 nan 0.000 0.463 203 T N -0.535 114.411 114.554 0.653 0.000 2.940 203 T HA 0.147 4.496 4.350 -0.001 0.000 0.309 203 T C 1.158 176.042 174.700 0.306 0.000 1.056 203 T CA -0.555 61.803 62.100 0.429 0.000 1.137 203 T CB 0.904 69.928 68.868 0.260 0.000 0.976 203 T HN 0.567 nan 8.240 nan 0.000 0.547 204 R N 1.137 121.772 120.500 0.226 0.000 2.148 204 R HA 0.025 4.365 4.340 -0.001 0.000 0.223 204 R C 2.012 178.384 176.300 0.120 0.000 1.088 204 R CA 1.448 57.649 56.100 0.168 0.000 0.985 204 R CB -0.332 30.048 30.300 0.134 0.000 0.880 204 R HN 0.914 nan 8.270 nan 0.000 0.451 205 D N -2.254 118.211 120.400 0.108 0.000 2.301 205 D HA -0.043 4.596 4.640 -0.001 0.000 0.206 205 D C 1.162 177.509 176.300 0.078 0.000 0.979 205 D CA 1.361 55.408 54.000 0.078 0.000 0.874 205 D CB -0.227 40.610 40.800 0.060 0.000 0.968 205 D HN 0.255 nan 8.370 nan 0.000 0.510 206 T N -5.160 109.455 114.554 0.102 0.000 3.016 206 T HA 0.408 4.757 4.350 -0.001 0.000 0.271 206 T C 1.606 176.374 174.700 0.114 0.000 0.968 206 T CA 0.338 62.495 62.100 0.094 0.000 0.891 206 T CB 0.247 69.170 68.868 0.091 0.000 1.149 206 T HN 0.322 nan 8.240 nan 0.000 0.524 207 G N 1.831 110.728 108.800 0.161 0.000 2.179 207 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 207 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 207 G C -0.224 174.834 174.900 0.262 0.000 1.010 207 G CA 0.294 45.496 45.100 0.170 0.000 0.736 207 G HN 0.717 nan 8.290 nan 0.000 0.513 208 Q N -1.216 118.783 119.800 0.332 0.000 2.259 208 Q HA 0.474 4.814 4.340 -0.001 0.000 0.246 208 Q C -0.095 176.233 176.000 0.547 0.000 0.920 208 Q CA -1.011 55.017 55.803 0.376 0.000 0.895 208 Q CB 1.169 30.057 28.738 0.250 0.000 1.220 208 Q HN 0.305 nan 8.270 nan 0.000 0.439 209 Y N 3.888 124.396 120.300 0.347 0.000 2.496 209 Y HA 0.158 4.708 4.550 -0.001 0.000 0.334 209 Y C -0.962 174.989 175.900 0.086 0.000 1.080 209 Y CA -0.760 57.398 58.100 0.096 0.000 1.355 209 Y CB -0.185 38.327 38.460 0.086 0.000 1.193 209 Y HN 0.480 nan 8.280 nan 0.000 0.523 213 A N 1.411 124.242 122.820 0.018 0.000 2.591 213 A HA 0.146 4.465 4.320 -0.001 0.000 0.244 213 A C 0.419 178.010 177.584 0.013 0.000 1.031 213 A CA 0.704 52.754 52.037 0.022 0.000 0.767 213 A CB -0.135 18.884 19.000 0.032 0.000 0.942 213 A HN 0.625 nan 8.150 nan 0.000 0.514 214 S N 3.407 119.108 115.700 0.002 0.000 2.562 214 S HA 0.338 4.808 4.470 -0.001 0.000 0.281 214 S C -0.874 173.710 174.600 -0.026 0.000 1.333 214 S CA -0.672 57.506 58.200 -0.037 0.000 1.052 214 S CB 0.500 63.697 63.200 -0.005 0.000 0.884 214 S HN 0.619 nan 8.310 nan 0.000 0.506 215 P HA 0.072 nan 4.420 nan 0.000 0.245 215 P C 0.509 177.836 177.300 0.044 0.000 1.212 215 P CA -0.016 63.118 63.100 0.057 0.000 0.774 215 P CB -0.062 31.700 31.700 0.103 0.000 0.999 216 V N 1.908 121.780 119.914 -0.070 0.000 2.763 216 V HA 0.088 4.208 4.120 -0.001 0.000 0.306 216 V C 0.296 176.314 176.094 -0.127 0.000 1.059 216 V CA 0.350 62.545 62.300 -0.174 0.000 1.138 216 V CB 0.050 31.597 31.823 -0.459 0.000 0.940 216 V HN 0.084 nan 8.190 nan 0.000 0.489 217 R N 4.543 124.967 120.500 -0.128 0.000 2.808 217 R HA 0.478 4.817 4.340 -0.001 0.000 0.272 217 R C -2.847 173.380 176.300 -0.120 0.000 0.995 217 R CA -2.449 53.593 56.100 -0.097 0.000 0.917 217 R CB 1.319 31.599 30.300 -0.032 0.000 1.217 217 R HN 0.394 nan 8.270 nan 0.000 0.471 218 P HA 0.016 nan 4.420 nan 0.000 0.261 218 P C 0.698 177.983 177.300 -0.025 0.000 1.173 218 P CA 1.412 64.466 63.100 -0.077 0.000 0.760 218 P CB 0.381 32.035 31.700 -0.076 0.000 0.783 219 G N 2.309 111.119 108.800 0.018 0.000 2.313 219 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.215 219 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.215 219 G C 0.076 175.064 174.900 0.147 0.000 1.023 219 G CA -0.380 44.769 45.100 0.083 0.000 0.626 219 G HN 0.499 nan 8.290 nan 0.000 0.503 220 D N 0.799 121.222 120.400 0.039 0.000 2.400 220 D HA 0.543 5.182 4.640 -0.001 0.000 0.238 220 D C 0.268 176.679 176.300 0.184 0.000 1.157 220 D CA 1.256 55.258 54.000 0.004 0.000 0.889 220 D CB 0.636 41.370 40.800 -0.111 0.000 1.199 220 D HN 0.664 nan 8.370 nan 0.000 0.436 221 Y N -1.115 119.304 120.300 0.199 0.000 2.638 221 Y HA 0.577 5.127 4.550 -0.001 0.000 0.335 221 Y C -1.932 174.099 175.900 0.218 0.000 1.155 221 Y CA -1.464 56.809 58.100 0.289 0.000 1.046 221 Y CB 0.931 39.485 38.460 0.157 0.000 1.303 221 Y HN 0.147 nan 8.280 nan 0.000 0.460 222 L N 2.236 123.639 121.223 0.301 0.000 2.376 222 L HA 0.593 4.932 4.340 -0.001 0.000 0.275 222 L C -1.036 175.770 176.870 -0.108 0.000 0.987 222 L CA -0.504 54.273 54.840 -0.103 0.000 0.828 222 L CB 1.770 43.577 42.059 -0.421 0.000 1.249 222 L HN 0.885 nan 8.230 nan 0.000 0.409 223 E N 3.685 123.740 120.200 -0.241 0.000 2.199 223 E HA 0.578 4.927 4.350 -0.001 0.000 0.269 223 E C -1.704 174.591 176.600 -0.508 0.000 0.899 223 E CA -0.573 55.718 56.400 -0.182 0.000 0.772 223 E CB 1.247 30.952 29.700 0.007 0.000 1.155 223 E HN 0.474 nan 8.360 nan 0.000 0.408 224 F N 2.584 122.307 119.950 -0.379 0.000 2.546 224 F HA 0.429 4.955 4.527 -0.001 0.000 0.320 224 F C -0.562 175.098 175.800 -0.233 0.000 1.076 224 F CA -0.964 56.742 58.000 -0.490 0.000 0.928 224 F CB 1.230 39.471 39.000 -1.264 0.000 1.189 224 F HN 0.391 nan 8.300 nan 0.000 0.465 225 F N 2.447 122.319 119.950 -0.129 0.000 2.404 225 F HA 0.725 5.251 4.527 -0.001 0.000 0.354 225 F C -0.070 175.535 175.800 -0.326 0.000 1.122 225 F CA -1.090 56.656 58.000 -0.424 0.000 1.080 225 F CB 0.606 39.155 39.000 -0.752 0.000 1.131 225 F HN 0.546 nan 8.300 nan 0.000 0.471 226 A N 6.074 128.363 122.820 -0.886 0.000 2.396 226 A HA 0.255 4.574 4.320 -0.001 0.000 0.279 226 A C 0.951 177.999 177.584 -0.894 0.000 1.165 226 A CA -0.313 51.386 52.037 -0.563 0.000 0.824 226 A CB 0.031 18.858 19.000 -0.288 0.000 1.100 226 A HN 0.884 nan 8.150 nan 0.000 0.516 227 E N 1.747 121.731 120.200 -0.360 0.000 2.230 227 E HA 0.022 4.372 4.350 -0.001 0.000 0.192 227 E C 0.770 177.453 176.600 0.138 0.000 0.987 227 E CA 0.972 57.384 56.400 0.020 0.000 0.841 227 E CB -0.054 29.752 29.700 0.176 0.000 0.783 227 E HN 0.878 nan 8.360 nan 0.000 0.481 228 I N -1.889 118.678 120.570 -0.005 0.000 3.145 228 I HA 0.391 4.560 4.170 -0.001 0.000 0.313 228 I C -0.967 175.118 176.117 -0.052 0.000 1.122 228 I CA -1.194 60.109 61.300 0.005 0.000 0.987 228 I CB 1.990 39.989 38.000 -0.001 0.000 1.236 228 I HN -0.395 nan 8.210 nan 0.000 0.453 229 D N 3.715 124.099 120.400 -0.028 0.000 2.450 229 D HA 0.417 5.056 4.640 -0.001 0.000 0.247 229 D C -0.533 175.656 176.300 -0.185 0.000 1.162 229 D CA 0.621 54.568 54.000 -0.088 0.000 0.879 229 D CB 1.009 41.784 40.800 -0.042 0.000 1.163 229 D HN 0.367 nan 8.370 nan 0.000 0.472 230 L N 2.007 123.093 121.223 -0.229 0.000 2.362 230 L HA 0.389 4.728 4.340 -0.001 0.000 0.271 230 L C -0.499 176.144 176.870 -0.378 0.000 1.002 230 L CA -1.209 53.453 54.840 -0.297 0.000 0.818 230 L CB 1.870 43.724 42.059 -0.341 0.000 1.298 230 L HN 0.122 nan 8.230 nan 0.000 0.420 231 L N 2.224 123.224 121.223 -0.371 0.000 2.264 231 L HA 0.632 4.972 4.340 -0.001 0.000 0.287 231 L C 0.314 176.824 176.870 -0.599 0.000 1.039 231 L CA 0.142 54.696 54.840 -0.476 0.000 0.829 231 L CB 0.960 42.807 42.059 -0.353 0.000 1.211 231 L HN 0.573 nan 8.230 nan 0.000 0.427 232 G N 2.922 111.020 108.800 -1.169 0.000 2.476 232 G HA2 0.378 4.337 3.960 -0.001 0.000 0.286 232 G HA3 0.378 4.337 3.960 -0.001 0.000 0.286 232 G C -0.956 173.322 174.900 -1.036 0.000 1.177 232 G CA -0.389 43.836 45.100 -1.459 0.000 0.870 232 G HN 0.623 nan 8.290 nan 0.000 0.528 233 N N -0.410 117.994 118.700 -0.494 0.000 2.542 233 N HA 0.361 5.101 4.740 -0.001 0.000 0.288 233 N C -1.998 173.494 175.510 -0.030 0.000 1.115 233 N CA -0.614 52.319 53.050 -0.195 0.000 0.924 233 N CB 1.755 40.163 38.487 -0.130 0.000 1.526 233 N HN 0.379 nan 8.380 nan 0.000 0.515 234 L N 2.197 123.468 121.223 0.081 0.000 2.381 234 L HA 0.678 5.017 4.340 -0.001 0.000 0.274 234 L C -0.803 176.118 176.870 0.084 0.000 0.988 234 L CA -0.309 54.598 54.840 0.112 0.000 0.824 234 L CB 1.878 44.047 42.059 0.183 0.000 1.263 234 L HN 0.506 nan 8.230 nan 0.000 0.410 235 S N 3.908 119.653 115.700 0.075 0.000 2.451 235 S HA 0.827 5.297 4.470 -0.001 0.000 0.301 235 S C -0.226 174.439 174.600 0.108 0.000 1.116 235 S CA -0.289 57.962 58.200 0.084 0.000 1.093 235 S CB 1.136 64.381 63.200 0.076 0.000 1.017 235 S HN 0.939 nan 8.310 nan 0.000 0.482 236 A N 4.452 127.342 122.820 0.116 0.000 2.437 236 A HA 0.373 4.693 4.320 -0.001 0.000 0.303 236 A C 0.625 178.288 177.584 0.131 0.000 1.324 236 A CA -0.479 51.637 52.037 0.131 0.000 0.983 236 A CB -1.046 18.030 19.000 0.127 0.000 1.142 236 A HN 0.989 nan 8.150 nan 0.000 0.541 237 C N 5.727 125.107 119.300 0.134 0.000 2.611 237 C HA 0.255 4.714 4.460 -0.001 0.000 0.416 237 C C -0.380 174.685 174.990 0.125 0.000 1.366 237 C CA -0.897 58.201 59.018 0.132 0.000 1.761 237 C CB 0.167 27.981 27.740 0.124 0.000 2.619 237 C HN 0.766 nan 8.230 nan 0.000 0.606 238 P HA 0.045 nan 4.420 nan 0.000 0.234 238 P C 1.199 178.539 177.300 0.066 0.000 1.167 238 P CA 1.499 64.677 63.100 0.130 0.000 0.763 238 P CB -0.180 31.651 31.700 0.219 0.000 0.835 239 G N -0.329 108.509 108.800 0.063 0.000 2.679 239 G HA2 0.143 4.103 3.960 -0.001 0.000 0.212 239 G HA3 0.143 4.103 3.960 -0.001 0.000 0.212 239 G C 1.136 176.063 174.900 0.044 0.000 1.137 239 G CA 0.520 45.643 45.100 0.038 0.000 0.787 239 G HN 0.482 nan 8.290 nan 0.000 0.534 240 G N 1.518 110.354 108.800 0.060 0.000 2.629 240 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.313 240 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.313 240 G C 1.005 175.964 174.900 0.098 0.000 1.217 240 G CA 0.934 46.078 45.100 0.072 0.000 0.994 240 G HN 0.731 nan 8.290 nan 0.000 0.549 241 D N 0.454 120.909 120.400 0.091 0.000 2.349 241 D HA 0.175 4.814 4.640 -0.001 0.000 0.224 241 D C 1.214 177.545 176.300 0.050 0.000 1.029 241 D CA 0.849 54.895 54.000 0.078 0.000 0.879 241 D CB -0.868 39.973 40.800 0.069 0.000 0.906 241 D HN 1.323 nan 8.370 nan 0.000 0.528 242 C N 0.815 120.140 119.300 0.041 0.000 4.365 242 C HA -0.142 4.317 4.460 -0.001 0.000 0.299 242 C C 1.758 176.752 174.990 0.007 0.000 1.409 242 C CA 0.777 59.806 59.018 0.018 0.000 2.007 242 C CB -3.267 24.482 27.740 0.014 0.000 1.264 242 C HN 0.604 nan 8.230 nan 0.000 0.777 243 S N -1.798 113.909 115.700 0.013 0.000 2.556 243 S HA 0.220 4.690 4.470 -0.001 0.000 0.216 243 S C 0.409 175.007 174.600 -0.003 0.000 0.970 243 S CA 0.263 58.467 58.200 0.007 0.000 0.912 243 S CB 0.176 63.387 63.200 0.018 0.000 0.790 243 S HN 0.635 nan 8.310 nan 0.000 0.504 244 S N 2.108 117.804 115.700 -0.007 0.000 2.576 244 S HA 0.558 5.028 4.470 -0.001 0.000 0.276 244 S C 0.462 175.049 174.600 -0.021 0.000 1.339 244 S CA 0.072 58.263 58.200 -0.014 0.000 1.039 244 S CB 0.824 64.013 63.200 -0.019 0.000 0.902 244 S HN 0.813 nan 8.310 nan 0.000 0.516 252 S N 0.460 116.136 115.700 -0.040 0.000 2.455 252 S HA 0.490 4.960 4.470 -0.001 0.000 0.278 252 S C -0.005 174.464 174.600 -0.218 0.000 1.216 252 S CA -0.125 58.011 58.200 -0.106 0.000 1.055 252 S CB -0.966 62.209 63.200 -0.042 0.000 0.939 252 S HN 0.985 nan 8.310 nan 0.000 0.494 253 C N 5.558 124.661 119.300 -0.327 0.000 2.562 253 C HA 0.718 5.178 4.460 -0.001 0.000 0.332 253 C C -0.256 174.396 174.990 -0.564 0.000 1.201 253 C CA -0.757 58.085 59.018 -0.293 0.000 1.803 253 C CB 1.123 28.808 27.740 -0.093 0.000 2.328 253 C HN 0.898 nan 8.230 nan 0.000 0.500 254 H N 0.077 119.179 119.070 0.053 0.000 2.985 254 H HA 0.454 5.010 4.556 -0.001 0.000 0.360 254 H C -2.607 172.759 175.328 0.063 0.000 1.221 254 H CA -1.261 54.816 56.048 0.049 0.000 1.121 254 H CB 1.478 31.265 29.762 0.041 0.000 1.854 254 H HN 0.314 nan 8.280 nan 0.000 0.551 255 P HA 0.249 nan 4.420 nan 0.000 0.275 255 P C -0.370 177.020 177.300 0.150 0.000 1.266 255 P CA -0.400 62.782 63.100 0.137 0.000 0.793 255 P CB 1.020 32.782 31.700 0.103 0.000 1.074 256 L N 0.101 121.404 121.223 0.134 0.000 2.354 256 L HA 0.538 4.877 4.340 -0.001 0.000 0.269 256 L C -0.560 176.372 176.870 0.103 0.000 1.005 256 L CA -1.050 53.882 54.840 0.152 0.000 0.819 256 L CB 1.838 44.006 42.059 0.182 0.000 1.311 256 L HN 0.175 nan 8.230 nan 0.000 0.423 257 L N 3.039 124.325 121.223 0.104 0.000 2.305 257 L HA 0.575 4.915 4.340 -0.001 0.000 0.284 257 L C -0.827 176.053 176.870 0.017 0.000 1.013 257 L CA -0.284 54.586 54.840 0.051 0.000 0.819 257 L CB 1.717 43.808 42.059 0.054 0.000 1.227 257 L HN 0.238 nan 8.230 nan 0.000 0.417 258 V N 4.887 124.751 119.914 -0.082 0.000 2.394 258 V HA 0.515 4.635 4.120 -0.001 0.000 0.282 258 V C -0.176 175.806 176.094 -0.187 0.000 1.031 258 V CA -0.601 61.573 62.300 -0.210 0.000 0.881 258 V CB 1.363 32.841 31.823 -0.576 0.000 0.982 258 V HN 0.764 nan 8.190 nan 0.000 0.451 259 E N 4.576 124.699 120.200 -0.128 0.000 2.238 259 E HA 0.599 4.949 4.350 -0.001 0.000 0.267 259 E C -1.360 175.065 176.600 -0.293 0.000 0.887 259 E CA -0.830 55.424 56.400 -0.244 0.000 0.769 259 E CB 2.555 32.120 29.700 -0.225 0.000 1.187 259 E HN 0.393 nan 8.360 nan 0.000 0.416 260 I N 2.778 123.067 120.570 -0.469 0.000 2.404 260 I HA 0.429 4.599 4.170 -0.001 0.000 0.293 260 I C -0.644 175.130 176.117 -0.571 0.000 0.992 260 I CA -0.601 60.539 61.300 -0.267 0.000 1.149 260 I CB 0.391 38.335 38.000 -0.093 0.000 1.315 260 I HN 0.484 nan 8.210 nan 0.000 0.446 261 F N 3.522 123.566 119.950 0.156 0.000 2.551 261 F HA 0.767 5.293 4.527 -0.001 0.000 0.316 261 F C 0.261 176.210 175.800 0.247 0.000 1.089 261 F CA -0.868 57.227 58.000 0.158 0.000 0.915 261 F CB 2.066 41.132 39.000 0.110 0.000 1.186 261 F HN 0.480 nan 8.300 nan 0.000 0.456 262 A N 3.341 126.367 122.820 0.343 0.000 2.331 262 A HA 0.833 5.152 4.320 -0.001 0.000 0.320 262 A C -2.802 174.951 177.584 0.282 0.000 1.138 262 A CA -1.901 50.300 52.037 0.273 0.000 0.790 262 A CB 1.081 20.171 19.000 0.149 0.000 1.206 262 A HN 0.392 nan 8.150 nan 0.000 0.470 263 P HA 0.351 nan 4.420 nan 0.000 0.274 263 P C 0.148 177.547 177.300 0.164 0.000 1.237 263 P CA 0.006 63.267 63.100 0.268 0.000 0.793 263 P CB 0.849 32.744 31.700 0.324 0.000 0.977 264 A N 1.998 124.893 122.820 0.124 0.000 2.466 264 A HA 0.057 4.376 4.320 -0.001 0.000 0.238 264 A C 0.638 178.280 177.584 0.097 0.000 1.074 264 A CA -0.159 51.934 52.037 0.093 0.000 0.774 264 A CB -0.452 18.589 19.000 0.068 0.000 1.015 264 A HN 0.517 nan 8.150 nan 0.000 0.498 265 E N 0.342 120.591 120.200 0.081 0.000 2.452 265 E HA 0.354 4.704 4.350 -0.001 0.000 0.261 265 E C 0.930 177.579 176.600 0.082 0.000 0.987 265 E CA 1.586 58.034 56.400 0.081 0.000 0.926 265 E CB 0.203 29.942 29.700 0.065 0.000 0.934 265 E HN 1.469 nan 8.360 nan 0.000 0.452 269 G N 1.258 110.161 108.800 0.172 0.000 2.651 269 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.315 269 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.315 269 G C 0.218 175.220 174.900 0.170 0.000 1.258 269 G CA 0.877 46.065 45.100 0.145 0.000 1.002 269 G HN 0.287 nan 8.290 nan 0.000 0.551 270 D N 0.170 120.666 120.400 0.160 0.000 2.388 270 D HA 0.192 4.831 4.640 -0.001 0.000 0.221 270 D C 0.438 176.842 176.300 0.173 0.000 1.133 270 D CA -0.230 53.850 54.000 0.134 0.000 0.831 270 D CB -0.193 40.656 40.800 0.082 0.000 0.962 270 D HN 0.424 nan 8.370 nan 0.000 0.502 271 W N 4.401 125.751 121.300 0.083 0.000 2.347 271 W HA 0.171 4.831 4.660 -0.001 0.000 0.333 271 W C -2.245 174.347 176.519 0.121 0.000 1.383 271 W CA -1.158 56.257 57.345 0.117 0.000 1.283 271 W CB 0.442 30.011 29.460 0.182 0.000 1.253 271 W HN -0.066 nan 8.180 nan 0.000 0.563 272 P HA 0.160 nan 4.420 nan 0.000 0.300 272 P C -0.870 175.620 177.300 -1.350 0.000 1.326 272 P CA -0.568 62.063 63.100 -0.782 0.000 0.844 272 P CB 1.919 33.410 31.700 -0.349 0.000 0.992 273 S N 4.425 119.371 115.700 -1.257 0.000 2.525 273 S HA 0.192 4.662 4.470 -0.001 0.000 0.285 273 S C -1.852 172.563 174.600 -0.308 0.000 1.283 273 S CA -0.937 56.804 58.200 -0.764 0.000 1.072 273 S CB -0.713 62.263 63.200 -0.373 0.000 0.867 273 S HN 0.289 nan 8.310 nan 0.000 0.492 274 P HA 0.148 nan 4.420 nan 0.000 0.268 274 P C -0.599 176.703 177.300 0.003 0.000 1.205 274 P CA -0.190 62.902 63.100 -0.014 0.000 0.771 274 P CB 0.495 32.237 31.700 0.071 0.000 0.858 275 S N 0.779 116.490 115.700 0.018 0.000 2.652 275 S HA 0.341 4.810 4.470 -0.001 0.000 0.270 275 S C 0.591 175.245 174.600 0.089 0.000 1.243 275 S CA -0.860 57.363 58.200 0.039 0.000 0.999 275 S CB 0.681 63.898 63.200 0.028 0.000 0.973 275 S HN 0.475 nan 8.310 nan 0.000 0.544 276 V N 0.686 120.663 119.914 0.105 0.000 2.999 276 V HA 0.190 4.309 4.120 -0.001 0.000 0.307 276 V C 0.757 176.932 176.094 0.135 0.000 1.084 276 V CA -0.943 61.452 62.300 0.157 0.000 1.155 276 V CB 0.089 32.031 31.823 0.198 0.000 0.975 276 V HN 0.864 nan 8.190 nan 0.000 0.490 277 N N 2.319 121.115 118.700 0.159 0.000 2.345 277 N HA 0.006 4.746 4.740 -0.001 0.000 0.243 277 N C 1.116 176.688 175.510 0.105 0.000 1.246 277 N CA 0.967 54.102 53.050 0.141 0.000 0.863 277 N CB 1.365 39.942 38.487 0.149 0.000 1.096 277 N HN 1.062 nan 8.380 nan 0.000 0.446 278 G N 2.383 111.244 108.800 0.102 0.000 3.042 278 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.212 278 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.212 278 G C 0.345 175.290 174.900 0.074 0.000 1.166 278 G CA -0.154 44.989 45.100 0.071 0.000 0.767 278 G HN 0.700 nan 8.290 nan 0.000 0.546 279 Y N 2.771 123.062 120.300 -0.015 0.000 2.805 279 Y HA 0.002 4.550 4.550 -0.002 0.000 0.337 279 Y C 1.584 177.442 175.900 -0.070 0.000 1.252 279 Y CA -0.502 57.572 58.100 -0.043 0.000 1.515 279 Y CB 0.876 39.305 38.460 -0.052 0.000 1.305 279 Y HN 0.295 nan 8.280 nan 0.000 0.600 280 D N 3.307 123.200 120.400 -0.844 0.000 2.378 280 D HA -0.155 4.484 4.640 -0.001 0.000 0.222 280 D C 0.594 176.432 176.300 -0.770 0.000 0.980 280 D CA 1.109 54.710 54.000 -0.664 0.000 0.907 280 D CB -0.218 40.327 40.800 -0.425 0.000 0.899 280 D HN 0.757 nan 8.370 nan 0.000 0.527 281 R N -1.127 118.585 120.500 -1.314 0.000 3.953 281 R HA -0.218 4.121 4.340 -0.001 0.000 0.340 281 R C 1.308 177.210 176.300 -0.663 0.000 1.195 281 R CA 0.942 56.574 56.100 -0.780 0.000 0.929 281 R CB -2.829 27.282 30.300 -0.315 0.000 1.402 281 R HN 0.492 nan 8.270 nan 0.000 0.540 282 S N -0.519 114.798 115.700 -0.638 0.000 2.414 282 S HA -0.119 4.351 4.470 -0.001 0.000 0.227 282 S C 0.809 175.341 174.600 -0.114 0.000 1.022 282 S CA 0.809 58.839 58.200 -0.283 0.000 0.958 282 S CB -0.184 62.901 63.200 -0.192 0.000 0.797 282 S HN 0.560 nan 8.310 nan 0.000 0.493 283 H N 1.006 120.158 119.070 0.136 0.000 2.861 283 H HA -0.169 4.386 4.556 -0.002 0.000 0.289 283 H C 1.335 176.717 175.328 0.089 0.000 1.176 283 H CA 0.886 57.031 56.048 0.162 0.000 1.146 283 H CB -2.105 27.718 29.762 0.101 0.000 1.330 283 H HN 1.007 nan 8.280 nan 0.000 0.379 284 G N -0.662 108.207 108.800 0.115 0.000 2.179 284 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 284 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 284 G C 0.526 175.455 174.900 0.050 0.000 0.977 284 G CA 0.594 45.739 45.100 0.075 0.000 0.641 284 G HN 0.504 nan 8.290 nan 0.000 0.533 285 R N 0.000 120.531 120.500 0.051 0.000 2.786 285 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 285 R CA 0.000 56.120 56.100 0.033 0.000 0.921 285 R CB 0.000 30.329 30.300 0.049 0.000 0.687 285 R HN 0.000 nan 8.270 nan 0.000 0.535