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 2gg3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 I N 2.685 123.274 120.570 0.031 0.000 2.352 3 I HA 0.269 4.617 4.170 0.298 0.000 0.290 3 I C 1.131 177.282 176.117 0.057 0.000 1.036 3 I CA -0.239 61.089 61.300 0.046 0.000 1.336 3 I CB 1.666 39.689 38.000 0.038 0.000 1.407 3 I HN 0.509 nan 8.210 nan 0.000 0.497 4 S N 7.363 123.107 115.700 0.073 0.000 2.564 4 S HA 0.384 5.033 4.470 0.298 0.000 0.278 4 S C -0.226 174.424 174.600 0.083 0.000 1.333 4 S CA -0.715 57.532 58.200 0.078 0.000 1.048 4 S CB 0.888 64.144 63.200 0.093 0.000 0.900 4 S HN 0.365 nan 8.310 nan 0.000 0.505 5 I N 2.350 122.963 120.570 0.071 0.000 2.312 5 I HA 0.346 4.694 4.170 0.298 0.000 0.290 5 I C 0.213 176.369 176.117 0.066 0.000 1.008 5 I CA -0.701 60.638 61.300 0.065 0.000 1.226 5 I CB 0.811 38.840 38.000 0.048 0.000 1.371 5 I HN 0.644 nan 8.210 nan 0.000 0.468 6 K N 4.071 124.511 120.400 0.067 0.000 2.382 6 K HA 0.176 4.675 4.320 0.298 0.000 0.275 6 K C 0.671 177.282 176.600 0.018 0.000 1.009 6 K CA -0.065 56.254 56.287 0.054 0.000 0.970 6 K CB 0.428 32.948 32.500 0.033 0.000 0.934 6 K HN 0.750 nan 8.250 nan 0.000 0.479 7 T N 0.477 115.038 114.554 0.011 0.000 2.813 7 T HA 0.143 4.672 4.350 0.298 0.000 0.297 7 T C -1.673 173.002 174.700 -0.040 0.000 1.036 7 T CA -1.522 60.574 62.100 -0.007 0.000 1.044 7 T CB 0.696 69.565 68.868 0.001 0.000 0.993 7 T HN 0.282 nan 8.240 nan 0.000 0.535 8 P HA -0.124 nan 4.420 nan 0.000 0.216 8 P C 1.508 178.761 177.300 -0.078 0.000 1.153 8 P CA 1.116 64.185 63.100 -0.051 0.000 0.858 8 P CB 0.077 31.756 31.700 -0.036 0.000 0.789 9 E N -0.645 119.512 120.200 -0.072 0.000 2.077 9 E HA -0.198 4.331 4.350 0.298 0.000 0.193 9 E C 1.497 177.986 176.600 -0.185 0.000 0.989 9 E CA 1.123 57.468 56.400 -0.093 0.000 0.800 9 E CB -0.306 29.363 29.700 -0.052 0.000 0.746 9 E HN 0.192 nan 8.360 nan 0.000 0.452 10 D N 0.412 120.681 120.400 -0.219 0.000 2.117 10 D HA -0.155 4.664 4.640 0.298 0.000 0.197 10 D C 2.018 178.010 176.300 -0.514 0.000 0.987 10 D CA 0.873 54.574 54.000 -0.499 0.000 0.829 10 D CB -0.207 40.441 40.800 -0.254 0.000 0.961 10 D HN 0.285 nan 8.370 nan 0.000 0.460 11 I N 0.677 121.093 120.570 -0.256 0.000 2.315 11 I HA -0.232 4.117 4.170 0.298 0.000 0.248 11 I C 2.362 178.369 176.117 -0.184 0.000 1.117 11 I CA 0.874 62.062 61.300 -0.186 0.000 1.404 11 I CB -0.073 37.863 38.000 -0.106 0.000 1.071 11 I HN -0.103 nan 8.210 nan 0.000 0.419 12 E N 1.658 121.756 120.200 -0.171 0.000 2.110 12 E HA -0.220 4.309 4.350 0.298 0.000 0.193 12 E C 2.019 178.523 176.600 -0.160 0.000 0.988 12 E CA 1.598 57.916 56.400 -0.135 0.000 0.804 12 E CB -0.039 29.599 29.700 -0.103 0.000 0.745 12 E HN 0.302 nan 8.360 nan 0.000 0.458 13 K N -0.554 119.688 120.400 -0.264 0.000 2.097 13 K HA -0.080 4.419 4.320 0.298 0.000 0.205 13 K C 2.064 178.543 176.600 -0.202 0.000 1.050 13 K CA 1.387 57.516 56.287 -0.264 0.000 0.938 13 K CB -0.119 32.107 32.500 -0.457 0.000 0.718 13 K HN 0.211 nan 8.250 nan 0.000 0.442 14 M N 0.581 120.017 119.600 -0.273 0.000 2.175 14 M HA -0.109 4.550 4.480 0.298 0.000 0.264 14 M C 1.930 178.199 176.300 -0.052 0.000 1.063 14 M CA 1.513 56.757 55.300 -0.094 0.000 1.119 14 M CB -0.746 31.802 32.600 -0.086 0.000 1.377 14 M HN 0.114 nan 8.290 nan 0.000 0.415 15 R N -0.470 119.983 120.500 -0.078 0.000 2.081 15 R HA -0.105 4.413 4.340 0.298 0.000 0.235 15 R C 2.275 178.556 176.300 -0.032 0.000 1.131 15 R CA 1.270 57.338 56.100 -0.053 0.000 0.960 15 R CB -0.611 29.653 30.300 -0.060 0.000 0.856 15 R HN 0.204 nan 8.270 nan 0.000 0.436 16 V N 0.965 120.857 119.914 -0.036 0.000 2.295 16 V HA -0.264 4.035 4.120 0.298 0.000 0.246 16 V C 2.446 178.540 176.094 -0.001 0.000 1.049 16 V CA 2.086 64.376 62.300 -0.017 0.000 1.024 16 V CB -0.707 31.104 31.823 -0.020 0.000 0.648 16 V HN 0.431 nan 8.190 nan 0.000 0.447 17 A N 0.253 123.078 122.820 0.008 0.000 1.930 17 A HA -0.040 4.459 4.320 0.298 0.000 0.217 17 A C 2.392 179.990 177.584 0.023 0.000 1.175 17 A CA 1.805 53.854 52.037 0.019 0.000 0.627 17 A CB -1.126 17.903 19.000 0.049 0.000 0.815 17 A HN 0.534 nan 8.150 nan 0.000 0.443 18 G N -0.549 108.266 108.800 0.026 0.000 2.408 18 G HA2 -0.231 3.908 3.960 0.298 0.000 0.217 18 G HA3 -0.231 3.908 3.960 0.298 0.000 0.217 18 G C 1.718 176.641 174.900 0.039 0.000 1.150 18 G CA 0.978 46.099 45.100 0.035 0.000 0.776 18 G HN 0.568 nan 8.290 nan 0.000 0.542 19 R N 0.014 120.529 120.500 0.025 0.000 2.081 19 R HA 0.035 4.554 4.340 0.298 0.000 0.235 19 R C 2.516 178.847 176.300 0.052 0.000 1.131 19 R CA 1.086 57.206 56.100 0.034 0.000 0.960 19 R CB -0.382 29.929 30.300 0.019 0.000 0.856 19 R HN 0.384 nan 8.270 nan 0.000 0.436 20 L N 0.286 121.533 121.223 0.041 0.000 2.012 20 L HA -0.173 4.346 4.340 0.298 0.000 0.210 20 L C 2.764 179.680 176.870 0.077 0.000 1.073 20 L CA 1.460 56.330 54.840 0.050 0.000 0.748 20 L CB -0.638 41.428 42.059 0.011 0.000 0.891 20 L HN 0.356 nan 8.230 nan 0.000 0.431 21 A N -0.021 122.835 122.820 0.059 0.000 1.902 21 A HA -0.160 4.339 4.320 0.298 0.000 0.217 21 A C 2.536 180.177 177.584 0.095 0.000 1.181 21 A CA 1.720 53.798 52.037 0.067 0.000 0.623 21 A CB -0.727 18.304 19.000 0.053 0.000 0.818 21 A HN 0.406 nan 8.150 nan 0.000 0.443 22 A N -0.212 122.668 122.820 0.100 0.000 1.933 22 A HA -0.183 4.316 4.320 0.298 0.000 0.218 22 A C 1.888 179.540 177.584 0.113 0.000 1.175 22 A CA 1.678 53.783 52.037 0.113 0.000 0.628 22 A CB -0.526 18.541 19.000 0.112 0.000 0.814 22 A HN 0.647 nan 8.150 nan 0.000 0.444 23 E N -0.380 119.893 120.200 0.122 0.000 2.204 23 E HA -0.082 4.447 4.350 0.298 0.000 0.194 23 E C 1.875 178.566 176.600 0.152 0.000 0.989 23 E CA 0.960 57.447 56.400 0.146 0.000 0.824 23 E CB -0.180 29.631 29.700 0.185 0.000 0.756 23 E HN 0.444 nan 8.360 nan 0.000 0.477 24 V N 1.369 121.387 119.914 0.172 0.000 2.343 24 V HA -0.252 4.046 4.120 0.298 0.000 0.247 24 V C 2.244 178.375 176.094 0.060 0.000 1.051 24 V CA 1.410 63.782 62.300 0.120 0.000 1.036 24 V CB -0.398 31.510 31.823 0.141 0.000 0.654 24 V HN 0.294 nan 8.190 nan 0.000 0.451 25 L N -0.341 120.951 121.223 0.115 0.000 2.093 25 L HA -0.168 4.351 4.340 0.298 0.000 0.208 25 L C 2.596 179.579 176.870 0.189 0.000 1.085 25 L CA 1.582 56.535 54.840 0.188 0.000 0.755 25 L CB -0.591 41.574 42.059 0.176 0.000 0.904 25 L HN 0.410 nan 8.230 nan 0.000 0.435 26 E N -0.374 119.895 120.200 0.114 0.000 2.106 26 E HA -0.238 4.291 4.350 0.298 0.000 0.192 26 E C 2.207 178.834 176.600 0.046 0.000 0.984 26 E CA 0.971 57.426 56.400 0.091 0.000 0.806 26 E CB -0.132 29.610 29.700 0.071 0.000 0.750 26 E HN 0.359 nan 8.360 nan 0.000 0.458 27 M N 0.967 120.542 119.600 -0.042 0.000 2.117 27 M HA -0.132 4.527 4.480 0.298 0.000 0.262 27 M C 2.141 178.439 176.300 -0.005 0.000 1.065 27 M CA 1.305 56.515 55.300 -0.151 0.000 1.114 27 M CB -0.193 32.053 32.600 -0.589 0.000 1.361 27 M HN 0.133 nan 8.290 nan 0.000 0.408 28 I N 1.016 121.591 120.570 0.010 0.000 2.761 28 I HA -0.141 4.207 4.170 0.298 0.000 0.261 28 I C 2.250 178.415 176.117 0.080 0.000 1.198 28 I CA 0.924 62.256 61.300 0.054 0.000 1.482 28 I CB -0.602 37.347 38.000 -0.085 0.000 1.100 28 I HN 0.336 nan 8.210 nan 0.000 0.445 29 E N 1.734 121.995 120.200 0.101 0.000 2.065 29 E HA -0.223 4.306 4.350 0.298 0.000 0.201 29 E C -0.663 175.949 176.600 0.020 0.000 1.016 29 E CA 2.258 58.742 56.400 0.139 0.000 0.818 29 E CB -1.397 28.469 29.700 0.276 0.000 0.749 29 E HN 0.332 nan 8.360 nan 0.000 0.453 30 P HA -0.115 nan 4.420 nan 0.000 0.230 30 P C 0.740 177.877 177.300 -0.272 0.000 1.158 30 P CA 1.104 64.091 63.100 -0.190 0.000 0.769 30 P CB -0.439 31.076 31.700 -0.308 0.000 0.807 31 Y N -0.879 119.362 120.300 -0.097 0.000 2.523 31 Y HA 0.059 4.788 4.550 0.298 0.000 0.279 31 Y C 1.318 177.137 175.900 -0.134 0.000 1.139 31 Y CA -0.068 57.967 58.100 -0.108 0.000 1.296 31 Y CB -0.189 38.199 38.460 -0.120 0.000 1.045 31 Y HN -0.326 nan 8.280 nan 0.000 0.538 32 V N 3.292 123.173 119.914 -0.056 0.000 2.313 32 V HA 0.158 4.457 4.120 0.298 0.000 0.252 32 V C -0.125 175.933 176.094 -0.060 0.000 1.112 32 V CA -0.079 62.135 62.300 -0.145 0.000 0.984 32 V CB -0.567 31.010 31.823 -0.410 0.000 1.157 32 V HN 0.077 nan 8.190 nan 0.000 0.493 33 K N 4.373 124.752 120.400 -0.035 0.000 2.536 33 K HA 0.528 5.027 4.320 0.298 0.000 0.269 33 K C -3.044 173.549 176.600 -0.012 0.000 0.965 33 K CA -2.382 53.895 56.287 -0.017 0.000 0.860 33 K CB 2.044 34.533 32.500 -0.018 0.000 1.423 33 K HN 0.048 nan 8.250 nan 0.000 0.438 34 P HA 0.029 nan 4.420 nan 0.000 0.262 34 P C 0.712 178.009 177.300 -0.005 0.000 1.182 34 P CA 1.176 64.274 63.100 -0.004 0.000 0.761 34 P CB 0.314 32.014 31.700 -0.000 0.000 0.795 35 G N 1.308 110.105 108.800 -0.005 0.000 2.234 35 G HA2 -0.236 3.902 3.960 0.298 0.000 0.235 35 G HA3 -0.236 3.902 3.960 0.298 0.000 0.235 35 G C 0.207 175.104 174.900 -0.005 0.000 0.997 35 G CA -0.022 45.075 45.100 -0.004 0.000 0.623 35 G HN 0.671 nan 8.290 nan 0.000 0.514 36 V N 2.472 122.382 119.914 -0.007 0.000 2.811 36 V HA 0.593 4.892 4.120 0.298 0.000 0.302 36 V C 1.132 177.215 176.094 -0.019 0.000 1.063 36 V CA 0.645 62.940 62.300 -0.009 0.000 1.088 36 V CB 1.505 33.325 31.823 -0.005 0.000 0.982 36 V HN 1.328 nan 8.190 nan 0.000 0.485 37 S N 3.138 118.824 115.700 -0.022 0.000 2.610 37 S HA 0.211 4.860 4.470 0.298 0.000 0.273 37 S C 1.234 175.811 174.600 -0.039 0.000 1.274 37 S CA 0.121 58.305 58.200 -0.026 0.000 1.023 37 S CB 1.407 64.592 63.200 -0.024 0.000 0.962 37 S HN 1.087 nan 8.310 nan 0.000 0.523 38 T N -0.398 114.135 114.554 -0.036 0.000 2.915 38 T HA 0.048 4.577 4.350 0.298 0.000 0.269 38 T C 1.951 176.623 174.700 -0.046 0.000 1.071 38 T CA 1.039 63.114 62.100 -0.042 0.000 1.132 38 T CB -1.223 67.629 68.868 -0.026 0.000 0.878 38 T HN 0.831 nan 8.240 nan 0.000 0.479 39 G N 1.335 110.109 108.800 -0.042 0.000 2.418 39 G HA2 -0.221 3.918 3.960 0.298 0.000 0.217 39 G HA3 -0.221 3.918 3.960 0.298 0.000 0.217 39 G C 1.506 176.371 174.900 -0.059 0.000 1.158 39 G CA 1.037 46.108 45.100 -0.048 0.000 0.771 39 G HN 0.581 nan 8.290 nan 0.000 0.545 40 E N 0.512 120.676 120.200 -0.060 0.000 2.077 40 E HA -0.036 4.493 4.350 0.298 0.000 0.193 40 E C 2.546 179.077 176.600 -0.115 0.000 0.989 40 E CA 0.691 57.045 56.400 -0.077 0.000 0.800 40 E CB -0.457 29.207 29.700 -0.060 0.000 0.746 40 E HN 0.438 nan 8.360 nan 0.000 0.452 41 L N 0.395 121.551 121.223 -0.111 0.000 2.042 41 L HA -0.202 4.316 4.340 0.298 0.000 0.210 41 L C 2.341 179.135 176.870 -0.128 0.000 1.076 41 L CA 1.909 56.662 54.840 -0.144 0.000 0.749 41 L CB -0.589 41.392 42.059 -0.130 0.000 0.893 41 L HN 0.273 nan 8.230 nan 0.000 0.432 42 D N -0.160 120.189 120.400 -0.086 0.000 2.117 42 D HA -0.183 4.636 4.640 0.298 0.000 0.197 42 D C 2.336 178.595 176.300 -0.068 0.000 0.987 42 D CA 1.120 55.083 54.000 -0.061 0.000 0.829 42 D CB 0.141 40.916 40.800 -0.041 0.000 0.961 42 D HN 0.093 nan 8.370 nan 0.000 0.460 43 R N -0.193 120.259 120.500 -0.080 0.000 2.081 43 R HA -0.051 4.468 4.340 0.298 0.000 0.235 43 R C 2.506 178.748 176.300 -0.097 0.000 1.131 43 R CA 1.158 57.211 56.100 -0.077 0.000 0.960 43 R CB -0.324 29.932 30.300 -0.075 0.000 0.856 43 R HN 0.356 nan 8.270 nan 0.000 0.436 44 I N 0.074 120.549 120.570 -0.159 0.000 2.163 44 I HA -0.371 3.978 4.170 0.298 0.000 0.243 44 I C 2.445 178.482 176.117 -0.133 0.000 1.085 44 I CA 1.117 62.282 61.300 -0.224 0.000 1.347 44 I CB -0.343 37.374 38.000 -0.471 0.000 1.044 44 I HN 0.262 nan 8.210 nan 0.000 0.408 45 C N 0.204 119.440 119.300 -0.107 0.000 2.432 45 C HA -0.167 4.472 4.460 0.298 0.000 0.277 45 C C 2.730 177.734 174.990 0.023 0.000 1.249 45 C CA 1.098 60.101 59.018 -0.026 0.000 1.725 45 C CB -1.463 26.261 27.740 -0.026 0.000 2.028 45 C HN 0.568 nan 8.230 nan 0.000 0.477 46 N N 0.804 119.497 118.700 -0.011 0.000 2.120 46 N HA -0.158 4.761 4.740 0.298 0.000 0.188 46 N C 1.087 176.589 175.510 -0.014 0.000 1.024 46 N CA 1.570 54.612 53.050 -0.012 0.000 0.852 46 N CB -0.273 38.200 38.487 -0.023 0.000 1.003 46 N HN 0.455 nan 8.380 nan 0.000 0.424 47 D N -0.287 120.104 120.400 -0.014 0.000 2.144 47 D HA -0.155 4.664 4.640 0.298 0.000 0.199 47 D C 1.593 177.894 176.300 0.002 0.000 0.984 47 D CA 0.742 54.731 54.000 -0.018 0.000 0.834 47 D CB -0.461 40.326 40.800 -0.021 0.000 0.955 47 D HN 0.429 nan 8.370 nan 0.000 0.465 48 Y N 0.936 121.180 120.300 -0.095 0.000 2.163 48 Y HA -0.141 4.587 4.550 0.296 0.000 0.288 48 Y C 2.265 178.105 175.900 -0.100 0.000 1.136 48 Y CA 1.191 59.238 58.100 -0.089 0.000 1.147 48 Y CB -0.111 38.306 38.460 -0.070 0.000 0.987 48 Y HN -0.122 nan 8.280 nan 0.000 0.509 49 I N -1.033 119.509 120.570 -0.047 0.000 2.163 49 I HA -0.338 4.011 4.170 0.298 0.000 0.243 49 I C 2.121 178.126 176.117 -0.186 0.000 1.085 49 I CA 1.409 62.636 61.300 -0.122 0.000 1.347 49 I CB -0.480 37.498 38.000 -0.037 0.000 1.044 49 I HN 0.116 nan 8.210 nan 0.000 0.408 50 V N 0.772 120.599 119.914 -0.145 0.000 2.302 50 V HA -0.208 4.091 4.120 0.298 0.000 0.243 50 V C 1.765 177.710 176.094 -0.248 0.000 1.036 50 V CA 2.243 64.457 62.300 -0.143 0.000 1.020 50 V CB -0.781 30.993 31.823 -0.081 0.000 0.657 50 V HN 0.447 nan 8.190 nan 0.000 0.453 51 N N -0.786 117.762 118.700 -0.253 0.000 2.395 51 N HA -0.034 4.884 4.740 0.298 0.000 0.175 51 N C 1.663 176.868 175.510 -0.509 0.000 1.029 51 N CA 0.773 53.647 53.050 -0.293 0.000 0.897 51 N CB 0.242 38.644 38.487 -0.140 0.000 0.991 51 N HN 0.547 nan 8.380 nan 0.000 0.441 52 E N 0.527 120.406 120.200 -0.535 0.000 2.256 52 E HA 0.058 4.587 4.350 0.298 0.000 0.198 52 E C 1.343 177.576 176.600 -0.610 0.000 0.908 52 E CA 0.318 56.390 56.400 -0.548 0.000 0.915 52 E CB 0.221 29.611 29.700 -0.516 0.000 0.890 52 E HN 0.296 nan 8.360 nan 0.000 0.484 53 Q N 0.133 119.567 119.800 -0.610 0.000 2.389 53 Q HA 0.004 4.523 4.340 0.298 0.000 0.204 53 Q C -0.406 175.492 176.000 -0.171 0.000 0.944 53 Q CA 0.288 55.876 55.803 -0.358 0.000 0.908 53 Q CB 0.295 28.847 28.738 -0.311 0.000 1.002 53 Q HN 0.331 nan 8.270 nan 0.000 0.493 54 H N -1.280 117.707 119.070 -0.138 0.000 2.770 54 H HA -0.158 4.577 4.556 0.297 0.000 0.309 54 H C -0.303 174.975 175.328 -0.084 0.000 1.206 54 H CA 0.737 56.729 56.048 -0.093 0.000 1.147 54 H CB -1.695 28.022 29.762 -0.074 0.000 1.422 54 H HN 0.394 nan 8.280 nan 0.000 0.420 55 A N -0.296 122.495 122.820 -0.049 0.000 2.443 55 A HA 0.846 5.345 4.320 0.298 0.000 0.278 55 A C -0.325 177.217 177.584 -0.070 0.000 1.252 55 A CA -0.024 51.979 52.037 -0.057 0.000 0.816 55 A CB 2.603 21.558 19.000 -0.075 0.000 1.369 55 A HN 0.240 nan 8.150 nan 0.000 0.446 56 V N -0.210 119.652 119.914 -0.087 0.000 2.735 56 V HA 0.648 4.947 4.120 0.298 0.000 0.310 56 V C 0.194 176.225 176.094 -0.104 0.000 1.061 56 V CA -0.148 62.102 62.300 -0.083 0.000 0.913 56 V CB 1.989 33.764 31.823 -0.080 0.000 1.005 56 V HN 1.263 nan 8.190 nan 0.000 0.428 57 S N 4.661 120.316 115.700 -0.075 0.000 2.531 57 S HA 0.425 5.074 4.470 0.298 0.000 0.279 57 S C 1.250 175.787 174.600 -0.106 0.000 1.305 57 S CA 0.221 58.372 58.200 -0.082 0.000 1.058 57 S CB 1.235 64.417 63.200 -0.029 0.000 0.899 57 S HN 1.430 nan 8.310 nan 0.000 0.493 58 A N 3.844 126.542 122.820 -0.204 0.000 2.119 58 A HA -0.001 4.497 4.320 0.298 0.000 0.217 58 A C 2.137 179.652 177.584 -0.114 0.000 1.153 58 A CA 1.152 53.033 52.037 -0.260 0.000 0.692 58 A CB -1.189 17.441 19.000 -0.617 0.000 0.799 58 A HN 1.166 nan 8.150 nan 0.000 0.458 59 C N -2.384 116.895 119.300 -0.035 0.000 2.512 59 C HA 0.436 5.075 4.460 0.298 0.000 0.276 59 C C 1.059 176.200 174.990 0.253 0.000 1.368 59 C CA -0.940 58.156 59.018 0.130 0.000 1.755 59 C CB -1.840 25.882 27.740 -0.031 0.000 2.008 59 C HN 0.413 nan 8.230 nan 0.000 0.511 60 L N 3.066 124.391 121.223 0.170 0.000 2.562 60 L HA 0.490 5.009 4.340 0.298 0.000 0.271 60 L C 1.304 178.268 176.870 0.158 0.000 1.167 60 L CA 1.910 56.843 54.840 0.155 0.000 0.917 60 L CB -0.168 41.933 42.059 0.070 0.000 1.187 60 L HN 0.776 nan 8.230 nan 0.000 0.482 61 G N 3.257 112.156 108.800 0.165 0.000 2.225 61 G HA2 -0.368 3.771 3.960 0.298 0.000 0.254 61 G HA3 -0.368 3.771 3.960 0.298 0.000 0.254 61 G C 0.120 175.149 174.900 0.215 0.000 0.988 61 G CA 0.310 45.503 45.100 0.156 0.000 0.625 61 G HN 0.796 nan 8.290 nan 0.000 0.527 62 Y N 2.994 123.381 120.300 0.145 0.000 2.537 62 Y HA 0.405 5.122 4.550 0.278 0.000 0.339 62 Y C 1.415 177.451 175.900 0.227 0.000 1.066 62 Y CA 0.248 58.412 58.100 0.107 0.000 1.357 62 Y CB -0.228 38.333 38.460 0.169 0.000 1.175 62 Y HN 0.449 nan 8.280 nan 0.000 0.525 63 H N 3.563 122.520 119.070 -0.188 0.000 2.921 63 H HA -0.216 4.507 4.556 0.278 0.000 0.281 63 H C 1.422 176.908 175.328 0.263 0.000 1.165 63 H CA 1.190 57.202 56.048 -0.060 0.000 1.151 63 H CB -1.447 28.201 29.762 -0.190 0.000 1.311 63 H HN 1.157 nan 8.280 nan 0.000 0.361 64 G N -0.817 108.176 108.800 0.322 0.000 2.157 64 G HA2 -0.363 3.776 3.960 0.298 0.000 0.248 64 G HA3 -0.363 3.776 3.960 0.298 0.000 0.248 64 G C 0.059 175.172 174.900 0.355 0.000 0.979 64 G CA 0.243 45.543 45.100 0.334 0.000 0.650 64 G HN 0.648 nan 8.290 nan 0.000 0.529 65 Y N 2.366 122.727 120.300 0.102 0.000 2.632 65 Y HA 0.372 5.108 4.550 0.309 0.000 0.329 65 Y C -0.612 175.141 175.900 -0.244 0.000 1.174 65 Y CA -0.591 57.222 58.100 -0.478 0.000 1.469 65 Y CB 1.125 39.243 38.460 -0.570 0.000 1.242 65 Y HN 0.068 nan 8.280 nan 0.000 0.540 66 P HA 0.032 nan 4.420 nan 0.000 0.251 66 P C -0.539 176.528 177.300 -0.388 0.000 1.223 66 P CA 0.793 63.622 63.100 -0.453 0.000 0.796 66 P CB 0.661 32.129 31.700 -0.387 0.000 1.068 67 K N -1.053 119.021 120.400 -0.542 0.000 2.331 67 K HA 0.442 4.940 4.320 0.298 0.000 0.238 67 K C 0.945 177.606 176.600 0.101 0.000 1.058 67 K CA -0.692 55.481 56.287 -0.189 0.000 0.871 67 K CB 0.934 33.306 32.500 -0.213 0.000 1.292 67 K HN -0.328 nan 8.250 nan 0.000 0.470 68 S N -0.286 115.464 115.700 0.084 0.000 2.483 68 S HA 0.057 4.706 4.470 0.298 0.000 0.221 68 S C 0.764 175.416 174.600 0.087 0.000 1.030 68 S CA -0.164 58.084 58.200 0.080 0.000 0.925 68 S CB 0.256 63.469 63.200 0.022 0.000 0.795 68 S HN 0.467 nan 8.310 nan 0.000 0.511 69 V N -1.661 118.317 119.914 0.107 0.000 3.102 69 V HA 0.682 4.981 4.120 0.298 0.000 0.312 69 V C -0.871 175.294 176.094 0.118 0.000 1.135 69 V CA -1.394 60.950 62.300 0.073 0.000 1.022 69 V CB 1.199 33.046 31.823 0.039 0.000 1.056 69 V HN 0.102 nan 8.190 nan 0.000 0.436 70 C N 2.556 121.887 119.300 0.052 0.000 2.319 70 C HA 0.754 5.393 4.460 0.298 0.000 0.335 70 C C 0.029 175.062 174.990 0.071 0.000 1.274 70 C CA -0.376 58.689 59.018 0.079 0.000 1.806 70 C CB -0.252 27.499 27.740 0.018 0.000 2.329 70 C HN 0.755 nan 8.230 nan 0.000 0.524 71 I N 2.849 123.465 120.570 0.077 0.000 2.439 71 I HA 0.289 4.638 4.170 0.298 0.000 0.285 71 I C -0.319 175.824 176.117 0.043 0.000 1.021 71 I CA 0.254 61.580 61.300 0.043 0.000 1.091 71 I CB 1.433 39.443 38.000 0.016 0.000 1.242 71 I HN 0.586 nan 8.210 nan 0.000 0.439 72 S N 7.189 122.906 115.700 0.028 0.000 2.640 72 S HA 0.593 5.242 4.470 0.298 0.000 0.320 72 S C -0.311 174.291 174.600 0.003 0.000 1.097 72 S CA -0.461 57.749 58.200 0.017 0.000 1.092 72 S CB 1.084 64.283 63.200 -0.001 0.000 0.988 72 S HN 0.361 nan 8.310 nan 0.000 0.470 73 I N 3.712 124.285 120.570 0.006 0.000 2.359 73 I HA 0.333 4.682 4.170 0.298 0.000 0.294 73 I C 0.642 176.756 176.117 -0.006 0.000 0.987 73 I CA -0.453 60.847 61.300 0.001 0.000 1.225 73 I CB 0.802 38.804 38.000 0.004 0.000 1.366 73 I HN 0.586 nan 8.210 nan 0.000 0.466 74 N N 4.101 122.793 118.700 -0.013 0.000 1.424 74 N HA -0.299 4.619 4.740 0.298 0.000 0.147 74 N C 1.212 176.707 175.510 -0.025 0.000 0.709 74 N CA 1.908 54.947 53.050 -0.018 0.000 1.052 74 N CB -0.697 37.784 38.487 -0.010 0.000 1.281 74 N HN 0.821 nan 8.380 nan 0.000 0.478 75 E N 2.214 122.404 120.200 -0.016 0.000 2.478 75 E HA 0.025 4.554 4.350 0.298 0.000 0.198 75 E C 0.213 176.806 176.600 -0.012 0.000 1.046 75 E CA 0.440 56.830 56.400 -0.016 0.000 0.870 75 E CB -0.173 29.523 29.700 -0.008 0.000 0.818 75 E HN 0.361 nan 8.360 nan 0.000 0.527 76 V N 2.545 122.455 119.914 -0.008 0.000 2.446 76 V HA -0.061 4.238 4.120 0.298 0.000 0.276 76 V C 1.623 177.700 176.094 -0.030 0.000 1.030 76 V CA -0.071 62.225 62.300 -0.005 0.000 1.033 76 V CB 1.217 33.048 31.823 0.012 0.000 0.993 76 V HN 0.041 nan 8.190 nan 0.000 0.477 77 V N 4.345 124.231 119.914 -0.046 0.000 2.407 77 V HA -0.042 4.257 4.120 0.298 0.000 0.245 77 V C 0.831 176.837 176.094 -0.146 0.000 1.041 77 V CA 1.601 63.852 62.300 -0.081 0.000 1.040 77 V CB 0.121 31.904 31.823 -0.068 0.000 0.671 77 V HN 1.098 nan 8.190 nan 0.000 0.455 78 C N -3.036 116.148 119.300 -0.193 0.000 3.275 78 C HA 0.537 5.176 4.460 0.298 0.000 0.340 78 C C 0.293 175.208 174.990 -0.126 0.000 1.366 78 C CA -0.565 58.289 59.018 -0.273 0.000 1.227 78 C CB 0.707 28.044 27.740 -0.671 0.000 1.512 78 C HN 0.714 nan 8.230 nan 0.000 0.461 79 H N -0.809 118.242 119.070 -0.031 0.000 2.992 79 H HA -0.135 4.595 4.556 0.290 0.000 0.266 79 H C 0.979 176.401 175.328 0.157 0.000 1.200 79 H CA 0.529 56.615 56.048 0.062 0.000 1.135 79 H CB -1.391 28.475 29.762 0.173 0.000 1.282 79 H HN 1.298 nan 8.280 nan 0.000 0.351 80 G N 1.076 109.994 108.800 0.196 0.000 2.353 80 G HA2 0.325 4.464 3.960 0.298 0.000 0.239 80 G HA3 0.325 4.464 3.960 0.298 0.000 0.239 80 G C 0.314 175.316 174.900 0.170 0.000 1.295 80 G CA -0.212 44.981 45.100 0.154 0.000 0.884 80 G HN 0.353 nan 8.290 nan 0.000 0.537 81 I N 4.094 124.736 120.570 0.119 0.000 2.304 81 I HA 0.165 4.514 4.170 0.298 0.000 0.291 81 I C -1.913 174.201 176.117 -0.005 0.000 1.018 81 I CA -1.881 59.432 61.300 0.022 0.000 1.260 81 I CB 1.707 39.664 38.000 -0.071 0.000 1.390 81 I HN 0.253 nan 8.210 nan 0.000 0.475 82 P HA -0.017 nan 4.420 nan 0.000 0.263 82 P C -1.001 176.272 177.300 -0.045 0.000 1.175 82 P CA 0.371 63.455 63.100 -0.028 0.000 0.761 82 P CB 0.418 32.098 31.700 -0.034 0.000 0.794 83 D N 1.205 121.586 120.400 -0.032 0.000 2.977 83 D HA 0.129 4.948 4.640 0.298 0.000 0.220 83 D C -0.006 176.278 176.300 -0.026 0.000 1.267 83 D CA -0.443 53.540 54.000 -0.029 0.000 0.884 83 D CB 0.868 41.659 40.800 -0.016 0.000 1.667 83 D HN 0.033 nan 8.370 nan 0.000 0.536 84 D N 2.135 122.519 120.400 -0.026 0.000 2.263 84 D HA -0.003 4.816 4.640 0.298 0.000 0.208 84 D C 1.554 177.844 176.300 -0.017 0.000 0.971 84 D CA 1.175 55.161 54.000 -0.023 0.000 0.867 84 D CB 0.114 40.900 40.800 -0.023 0.000 0.929 84 D HN 0.470 nan 8.370 nan 0.000 0.492 85 A N -0.184 122.629 122.820 -0.013 0.000 2.178 85 A HA 0.020 4.518 4.320 0.298 0.000 0.211 85 A C 1.233 178.813 177.584 -0.006 0.000 1.157 85 A CA 0.096 52.128 52.037 -0.008 0.000 0.780 85 A CB 0.048 19.045 19.000 -0.005 0.000 0.828 85 A HN -0.059 nan 8.150 nan 0.000 0.476 86 K N 1.225 121.620 120.400 -0.008 0.000 2.263 86 K HA 0.525 5.024 4.320 0.298 0.000 0.282 86 K C -1.041 175.554 176.600 -0.009 0.000 1.089 86 K CA -0.090 56.194 56.287 -0.005 0.000 0.907 86 K CB -0.196 32.303 32.500 -0.003 0.000 1.148 86 K HN 0.302 nan 8.250 nan 0.000 0.470 87 L N 5.602 126.821 121.223 -0.007 0.000 2.309 87 L HA 0.438 4.957 4.340 0.298 0.000 0.282 87 L C 0.087 176.952 176.870 -0.008 0.000 1.036 87 L CA -1.093 53.742 54.840 -0.009 0.000 0.806 87 L CB 1.066 43.121 42.059 -0.006 0.000 1.220 87 L HN 0.398 nan 8.230 nan 0.000 0.429 88 L N 3.587 124.802 121.223 -0.012 0.000 2.452 88 L HA 0.341 4.860 4.340 0.298 0.000 0.267 88 L C 0.165 177.032 176.870 -0.005 0.000 1.188 88 L CA -0.067 54.766 54.840 -0.010 0.000 0.821 88 L CB 0.614 42.661 42.059 -0.019 0.000 1.102 88 L HN 0.705 nan 8.230 nan 0.000 0.470 89 K N 0.047 120.446 120.400 -0.001 0.000 2.533 89 K HA 0.365 4.864 4.320 0.298 0.000 0.272 89 K C -1.351 175.253 176.600 0.006 0.000 0.985 89 K CA -1.025 55.263 56.287 0.002 0.000 0.876 89 K CB 1.582 34.083 32.500 0.002 0.000 1.452 89 K HN 0.305 nan 8.250 nan 0.000 0.439 90 D N 0.540 120.943 120.400 0.007 0.000 2.583 90 D HA 0.049 4.868 4.640 0.298 0.000 0.232 90 D C 1.028 177.335 176.300 0.011 0.000 1.128 90 D CA 2.674 56.680 54.000 0.010 0.000 0.859 90 D CB 0.764 41.569 40.800 0.008 0.000 1.169 90 D HN 0.898 nan 8.370 nan 0.000 0.481 91 G N 2.845 111.653 108.800 0.015 0.000 2.217 91 G HA2 -0.240 3.899 3.960 0.298 0.000 0.246 91 G HA3 -0.240 3.899 3.960 0.298 0.000 0.246 91 G C 0.189 175.097 174.900 0.014 0.000 0.990 91 G CA -0.091 45.017 45.100 0.015 0.000 0.627 91 G HN 0.528 nan 8.290 nan 0.000 0.522 92 D N 0.982 121.391 120.400 0.014 0.000 2.399 92 D HA 0.470 5.288 4.640 0.298 0.000 0.241 92 D C 1.197 177.510 176.300 0.021 0.000 1.133 92 D CA 0.427 54.434 54.000 0.013 0.000 0.890 92 D CB 0.860 41.667 40.800 0.011 0.000 1.201 92 D HN 0.800 nan 8.370 nan 0.000 0.432 93 I N -1.478 119.099 120.570 0.012 0.000 2.412 93 I HA 0.595 4.944 4.170 0.298 0.000 0.296 93 I C -0.947 175.178 176.117 0.014 0.000 0.987 93 I CA -0.825 60.483 61.300 0.013 0.000 1.180 93 I CB 1.683 39.676 38.000 -0.012 0.000 1.340 93 I HN -0.108 nan 8.210 nan 0.000 0.455 94 V N 5.570 125.511 119.914 0.044 0.000 2.569 94 V HA 0.361 4.660 4.120 0.298 0.000 0.301 94 V C -0.350 175.793 176.094 0.082 0.000 1.044 94 V CA -0.599 61.735 62.300 0.056 0.000 0.874 94 V CB 1.512 33.372 31.823 0.063 0.000 1.002 94 V HN 0.879 nan 8.190 nan 0.000 0.424 95 N N 4.792 123.502 118.700 0.018 0.000 2.455 95 N HA 0.525 5.444 4.740 0.298 0.000 0.280 95 N C -1.186 174.363 175.510 0.065 0.000 1.055 95 N CA -0.289 52.759 53.050 -0.005 0.000 0.961 95 N CB 1.351 39.796 38.487 -0.070 0.000 1.121 95 N HN 0.661 nan 8.380 nan 0.000 0.476 96 I N 2.022 122.671 120.570 0.132 0.000 2.389 96 I HA 0.185 4.534 4.170 0.298 0.000 0.288 96 I C -0.500 175.669 176.117 0.087 0.000 0.999 96 I CA -0.807 60.562 61.300 0.116 0.000 1.129 96 I CB 1.805 39.898 38.000 0.155 0.000 1.288 96 I HN 0.349 nan 8.210 nan 0.000 0.444 97 D N 6.556 126.993 120.400 0.062 0.000 2.425 97 D HA 0.427 5.246 4.640 0.298 0.000 0.240 97 D C -1.161 175.173 176.300 0.056 0.000 1.080 97 D CA -0.258 53.779 54.000 0.061 0.000 0.836 97 D CB 2.154 42.997 40.800 0.072 0.000 1.125 97 D HN 0.104 nan 8.370 nan 0.000 0.525 98 V N 3.387 123.335 119.914 0.057 0.000 2.448 98 V HA 0.534 4.833 4.120 0.298 0.000 0.295 98 V C 0.056 176.154 176.094 0.008 0.000 1.025 98 V CA -0.508 61.812 62.300 0.034 0.000 0.859 98 V CB 1.966 33.819 31.823 0.051 0.000 0.988 98 V HN 0.603 nan 8.190 nan 0.000 0.431 99 T N 4.189 118.704 114.554 -0.064 0.000 2.881 99 T HA 0.598 5.127 4.350 0.298 0.000 0.291 99 T C -0.481 174.099 174.700 -0.199 0.000 0.990 99 T CA -0.498 61.496 62.100 -0.176 0.000 0.976 99 T CB 1.567 70.162 68.868 -0.454 0.000 0.970 99 T HN 0.723 nan 8.240 nan 0.000 0.438 100 V N 1.257 121.076 119.914 -0.158 0.000 2.864 100 V HA 0.813 5.112 4.120 0.298 0.000 0.314 100 V C -0.804 175.135 176.094 -0.258 0.000 1.073 100 V CA -1.226 60.973 62.300 -0.169 0.000 0.956 100 V CB 1.629 33.398 31.823 -0.090 0.000 1.023 100 V HN 0.849 nan 8.190 nan 0.000 0.435 101 I N 2.501 122.889 120.570 -0.303 0.000 2.433 101 I HA 0.734 5.083 4.170 0.298 0.000 0.292 101 I C -0.463 175.541 176.117 -0.188 0.000 1.001 101 I CA -0.589 60.476 61.300 -0.393 0.000 1.119 101 I CB 1.884 39.566 38.000 -0.531 0.000 1.289 101 I HN 0.688 nan 8.210 nan 0.000 0.438 102 K N 4.649 124.982 120.400 -0.112 0.000 2.535 102 K HA 0.293 4.792 4.320 0.298 0.000 0.250 102 K C -0.463 176.155 176.600 0.029 0.000 0.948 102 K CA -0.298 55.968 56.287 -0.036 0.000 0.796 102 K CB 0.963 33.454 32.500 -0.016 0.000 1.216 102 K HN 0.513 nan 8.250 nan 0.000 0.432 103 D N 3.599 124.014 120.400 0.026 0.000 2.772 103 D HA -0.177 4.642 4.640 0.298 0.000 0.233 103 D C 0.649 177.031 176.300 0.137 0.000 1.143 103 D CA 2.523 56.568 54.000 0.075 0.000 0.700 103 D CB -1.099 39.754 40.800 0.088 0.000 1.076 103 D HN 1.058 nan 8.370 nan 0.000 0.430 104 G N -1.893 106.914 108.800 0.011 0.000 2.199 104 G HA2 -0.301 3.838 3.960 0.298 0.000 0.254 104 G HA3 -0.301 3.838 3.960 0.298 0.000 0.254 104 G C 0.293 174.997 174.900 -0.326 0.000 0.982 104 G CA 0.303 45.324 45.100 -0.131 0.000 0.632 104 G HN 0.457 nan 8.290 nan 0.000 0.529 105 F N 0.400 120.318 119.950 -0.053 0.000 2.492 105 F HA 0.730 5.435 4.527 0.297 0.000 0.327 105 F C 0.667 176.414 175.800 -0.088 0.000 1.079 105 F CA -0.980 57.022 58.000 0.004 0.000 0.967 105 F CB 1.457 40.470 39.000 0.021 0.000 1.169 105 F HN 0.036 nan 8.300 nan 0.000 0.472 106 H N 0.069 119.197 119.070 0.097 0.000 2.472 106 H HA 0.622 5.384 4.556 0.343 0.000 0.335 106 H C 0.176 175.521 175.328 0.028 0.000 1.136 106 H CA -0.629 55.413 56.048 -0.010 0.000 1.264 106 H CB 1.392 31.105 29.762 -0.083 0.000 1.486 106 H HN 0.740 nan 8.280 nan 0.000 0.517 107 G N 0.977 109.825 108.800 0.080 0.000 2.566 107 G HA2 0.435 4.574 3.960 0.298 0.000 0.311 107 G HA3 0.435 4.574 3.960 0.298 0.000 0.311 107 G C -1.394 173.532 174.900 0.044 0.000 1.322 107 G CA -0.472 44.668 45.100 0.066 0.000 0.969 107 G HN 0.592 nan 8.290 nan 0.000 0.490 108 D N -0.050 120.397 120.400 0.079 0.000 2.855 108 D HA 0.654 5.472 4.640 0.298 0.000 0.241 108 D C -0.745 175.624 176.300 0.115 0.000 1.277 108 D CA -0.187 53.873 54.000 0.100 0.000 0.918 108 D CB 2.280 43.193 40.800 0.188 0.000 1.462 108 D HN 0.413 nan 8.370 nan 0.000 0.559 109 T N 0.963 115.577 114.554 0.100 0.000 2.840 109 T HA 0.707 5.236 4.350 0.298 0.000 0.317 109 T C -1.718 173.012 174.700 0.050 0.000 1.401 109 T CA -0.331 61.817 62.100 0.079 0.000 1.028 109 T CB 0.997 69.929 68.868 0.106 0.000 1.317 109 T HN 0.473 nan 8.240 nan 0.000 0.495 110 S N 2.092 117.790 115.700 -0.005 0.000 2.570 110 S HA 0.878 5.527 4.470 0.298 0.000 0.270 110 S C -1.536 172.985 174.600 -0.132 0.000 1.149 110 S CA -0.866 57.316 58.200 -0.031 0.000 0.837 110 S CB 2.009 65.198 63.200 -0.018 0.000 1.124 110 S HN 1.127 nan 8.310 nan 0.000 0.465 111 K N 0.431 120.698 120.400 -0.222 0.000 2.555 111 K HA 0.622 5.120 4.320 0.298 0.000 0.279 111 K C -1.212 175.002 176.600 -0.643 0.000 0.986 111 K CA -1.128 54.843 56.287 -0.527 0.000 0.880 111 K CB 1.242 33.528 32.500 -0.358 0.000 1.474 111 K HN 0.487 nan 8.250 nan 0.000 0.433 112 M N 1.715 120.705 119.600 -1.016 0.000 2.277 112 M HA 0.406 5.065 4.480 0.298 0.000 0.350 112 M C -1.062 174.958 176.300 -0.466 0.000 1.180 112 M CA -0.314 54.656 55.300 -0.550 0.000 1.103 112 M CB -0.014 32.292 32.600 -0.490 0.000 1.577 112 M HN 0.562 nan 8.290 nan 0.000 0.459 113 F N 2.494 122.382 119.950 -0.103 0.000 2.482 113 F HA 0.564 5.269 4.527 0.296 0.000 0.331 113 F C 0.193 175.977 175.800 -0.028 0.000 1.115 113 F CA -0.615 57.362 58.000 -0.038 0.000 0.955 113 F CB 1.210 40.194 39.000 -0.028 0.000 1.136 113 F HN 0.365 nan 8.300 nan 0.000 0.452 114 I N 3.939 124.596 120.570 0.145 0.000 2.331 114 I HA 0.327 4.676 4.170 0.298 0.000 0.292 114 I C -0.661 175.513 176.117 0.096 0.000 0.998 114 I CA -0.901 60.454 61.300 0.091 0.000 1.267 114 I CB 1.388 39.422 38.000 0.057 0.000 1.386 114 I HN 0.200 nan 8.210 nan 0.000 0.476 115 V N 6.382 126.336 119.914 0.067 0.000 2.432 115 V HA 0.558 4.857 4.120 0.298 0.000 0.275 115 V C 0.967 177.081 176.094 0.033 0.000 1.043 115 V CA 0.242 62.571 62.300 0.048 0.000 0.925 115 V CB 0.450 32.290 31.823 0.028 0.000 0.985 115 V HN 1.131 nan 8.190 nan 0.000 0.466 116 G N 4.687 113.505 108.800 0.029 0.000 2.574 116 G HA2 -0.315 3.823 3.960 0.298 0.000 0.286 116 G HA3 -0.315 3.823 3.960 0.298 0.000 0.286 116 G C 0.200 175.113 174.900 0.022 0.000 1.212 116 G CA 0.544 45.656 45.100 0.020 0.000 0.979 116 G HN 0.925 nan 8.290 nan 0.000 0.557 117 K N 2.228 122.638 120.400 0.017 0.000 2.349 117 K HA 0.432 4.931 4.320 0.298 0.000 0.288 117 K C -2.174 174.438 176.600 0.019 0.000 1.058 117 K CA -1.187 55.110 56.287 0.017 0.000 0.953 117 K CB 0.661 33.169 32.500 0.013 0.000 0.997 117 K HN 0.213 nan 8.250 nan 0.000 0.477 118 P HA 0.017 nan 4.420 nan 0.000 0.272 118 P C -0.779 176.533 177.300 0.020 0.000 1.223 118 P CA -0.356 62.758 63.100 0.023 0.000 0.784 118 P CB 0.878 32.594 31.700 0.026 0.000 0.923 119 T N -0.656 113.910 114.554 0.020 0.000 2.909 119 T HA 0.260 4.789 4.350 0.298 0.000 0.286 119 T C 1.182 175.897 174.700 0.024 0.000 1.002 119 T CA -0.450 61.662 62.100 0.019 0.000 1.074 119 T CB 0.261 69.139 68.868 0.016 0.000 0.984 119 T HN 0.011 nan 8.240 nan 0.000 0.495 120 I N 1.878 122.464 120.570 0.026 0.000 2.315 120 I HA -0.016 4.333 4.170 0.298 0.000 0.248 120 I C 2.353 178.497 176.117 0.044 0.000 1.117 120 I CA 1.132 62.452 61.300 0.033 0.000 1.404 120 I CB -0.802 37.216 38.000 0.030 0.000 1.071 120 I HN 0.707 nan 8.210 nan 0.000 0.419 121 M N 0.384 120.010 119.600 0.043 0.000 2.175 121 M HA 0.001 4.660 4.480 0.298 0.000 0.264 121 M C 2.189 178.507 176.300 0.031 0.000 1.063 121 M CA 1.830 57.165 55.300 0.057 0.000 1.119 121 M CB -1.331 31.299 32.600 0.050 0.000 1.377 121 M HN 0.196 nan 8.290 nan 0.000 0.415 122 G N -0.890 107.918 108.800 0.012 0.000 2.418 122 G HA2 -0.254 3.885 3.960 0.298 0.000 0.217 122 G HA3 -0.254 3.885 3.960 0.298 0.000 0.217 122 G C 1.486 176.393 174.900 0.011 0.000 1.158 122 G CA 0.971 46.068 45.100 -0.005 0.000 0.771 122 G HN 0.598 nan 8.290 nan 0.000 0.545 123 E N 0.063 120.281 120.200 0.029 0.000 2.085 123 E HA -0.175 4.353 4.350 0.298 0.000 0.194 123 E C 2.470 179.105 176.600 0.057 0.000 0.994 123 E CA 1.010 57.435 56.400 0.041 0.000 0.801 123 E CB -0.129 29.594 29.700 0.038 0.000 0.743 123 E HN 0.442 nan 8.360 nan 0.000 0.453 124 R N 0.148 120.695 120.500 0.078 0.000 2.075 124 R HA -0.149 4.370 4.340 0.298 0.000 0.232 124 R C 2.538 178.941 176.300 0.172 0.000 1.126 124 R CA 1.198 57.378 56.100 0.134 0.000 0.963 124 R CB -0.319 30.087 30.300 0.176 0.000 0.858 124 R HN 0.249 nan 8.270 nan 0.000 0.435 125 L N 0.800 122.056 121.223 0.056 0.000 2.012 125 L HA -0.215 4.304 4.340 0.298 0.000 0.210 125 L C 2.162 179.016 176.870 -0.027 0.000 1.073 125 L CA 1.795 56.528 54.840 -0.179 0.000 0.748 125 L CB -0.684 41.147 42.059 -0.379 0.000 0.891 125 L HN 0.305 nan 8.230 nan 0.000 0.431 126 C N -0.643 118.676 119.300 0.031 0.000 2.429 126 C HA -0.125 4.513 4.460 0.298 0.000 0.277 126 C C 2.876 177.946 174.990 0.134 0.000 1.262 126 C CA 1.041 60.142 59.018 0.138 0.000 1.733 126 C CB -1.053 26.767 27.740 0.133 0.000 2.010 126 C HN 0.601 nan 8.230 nan 0.000 0.483 127 R N 0.817 121.359 120.500 0.070 0.000 2.083 127 R HA -0.118 4.401 4.340 0.298 0.000 0.237 127 R C 2.007 178.328 176.300 0.034 0.000 1.137 127 R CA 1.712 57.818 56.100 0.011 0.000 0.951 127 R CB -0.246 30.080 30.300 0.043 0.000 0.851 127 R HN 0.339 nan 8.270 nan 0.000 0.434 128 I N 0.778 121.440 120.570 0.153 0.000 2.286 128 I HA -0.200 4.149 4.170 0.298 0.000 0.248 128 I C 2.071 178.344 176.117 0.260 0.000 1.115 128 I CA 1.498 62.964 61.300 0.275 0.000 1.392 128 I CB -1.362 36.854 38.000 0.360 0.000 1.065 128 I HN 0.278 nan 8.210 nan 0.000 0.418 129 T N 0.289 114.937 114.554 0.157 0.000 2.708 129 T HA -0.259 4.270 4.350 0.298 0.000 0.266 129 T C 1.869 176.552 174.700 -0.028 0.000 1.037 129 T CA 1.549 63.726 62.100 0.129 0.000 1.146 129 T CB -0.253 68.717 68.868 0.170 0.000 0.865 129 T HN 0.378 nan 8.240 nan 0.000 0.435 130 Q N 0.681 120.290 119.800 -0.318 0.000 2.084 130 Q HA -0.161 4.358 4.340 0.298 0.000 0.202 130 Q C 2.157 177.796 176.000 -0.601 0.000 0.978 130 Q CA 1.442 56.746 55.803 -0.832 0.000 0.844 130 Q CB -0.059 27.852 28.738 -1.378 0.000 0.898 130 Q HN 0.613 nan 8.270 nan 0.000 0.426 131 E N -0.033 119.965 120.200 -0.336 0.000 2.153 131 E HA -0.179 4.350 4.350 0.298 0.000 0.194 131 E C 2.090 178.517 176.600 -0.289 0.000 0.988 131 E CA 1.327 57.581 56.400 -0.245 0.000 0.811 131 E CB -0.033 29.660 29.700 -0.012 0.000 0.746 131 E HN 0.437 nan 8.360 nan 0.000 0.466 132 S N 0.939 116.568 115.700 -0.119 0.000 2.402 132 S HA -0.134 4.515 4.470 0.298 0.000 0.229 132 S C 2.063 176.644 174.600 -0.031 0.000 1.021 132 S CA 0.655 58.802 58.200 -0.089 0.000 0.974 132 S CB -0.205 63.116 63.200 0.201 0.000 0.800 132 S HN 0.198 nan 8.310 nan 0.000 0.484 133 L N 0.549 121.765 121.223 -0.012 0.000 2.027 133 L HA 0.063 4.582 4.340 0.298 0.000 0.206 133 L C 2.257 179.243 176.870 0.195 0.000 1.074 133 L CA 1.757 56.649 54.840 0.088 0.000 0.745 133 L CB -1.212 40.895 42.059 0.080 0.000 0.898 133 L HN 0.225 nan 8.230 nan 0.000 0.433 134 Y N 0.254 120.510 120.300 -0.073 0.000 2.181 134 Y HA -0.186 4.541 4.550 0.295 0.000 0.288 134 Y C 2.450 178.301 175.900 -0.083 0.000 1.146 134 Y CA 1.513 59.572 58.100 -0.070 0.000 1.164 134 Y CB -1.292 37.109 38.460 -0.098 0.000 0.982 134 Y HN 0.407 nan 8.280 nan 0.000 0.515 135 L N -0.982 120.245 121.223 0.006 0.000 2.093 135 L HA 0.052 4.571 4.340 0.298 0.000 0.208 135 L C 2.317 179.187 176.870 0.001 0.000 1.085 135 L CA 2.003 56.803 54.840 -0.068 0.000 0.755 135 L CB -1.407 40.504 42.059 -0.247 0.000 0.904 135 L HN -0.035 nan 8.230 nan 0.000 0.435 136 A N 0.518 123.361 122.820 0.039 0.000 1.898 136 A HA -0.036 4.463 4.320 0.298 0.000 0.216 136 A C 2.306 179.948 177.584 0.097 0.000 1.181 136 A CA 1.893 53.982 52.037 0.087 0.000 0.620 136 A CB -0.985 18.099 19.000 0.139 0.000 0.819 136 A HN 0.515 nan 8.150 nan 0.000 0.442 137 L N -0.908 120.369 121.223 0.091 0.000 2.079 137 L HA -0.193 4.326 4.340 0.298 0.000 0.210 137 L C 2.712 179.612 176.870 0.049 0.000 1.081 137 L CA 1.374 56.247 54.840 0.054 0.000 0.752 137 L CB -0.454 41.609 42.059 0.007 0.000 0.896 137 L HN 0.343 nan 8.230 nan 0.000 0.433 138 R N -0.480 120.049 120.500 0.047 0.000 2.237 138 R HA -0.075 4.443 4.340 0.298 0.000 0.219 138 R C 2.023 178.420 176.300 0.162 0.000 1.080 138 R CA 0.977 57.134 56.100 0.094 0.000 0.995 138 R CB -0.175 30.156 30.300 0.052 0.000 0.875 138 R HN 0.440 nan 8.270 nan 0.000 0.462 139 M N 0.013 119.661 119.600 0.080 0.000 2.510 139 M HA 0.044 4.703 4.480 0.298 0.000 0.256 139 M C 0.255 176.546 176.300 -0.014 0.000 1.132 139 M CA 0.318 55.625 55.300 0.012 0.000 1.105 139 M CB 0.706 33.318 32.600 0.021 0.000 1.375 139 M HN -0.199 nan 8.290 nan 0.000 0.477 140 V N 3.917 123.870 119.914 0.065 0.000 2.479 140 V HA 0.102 4.401 4.120 0.298 0.000 0.281 140 V C 0.049 176.170 176.094 0.044 0.000 1.031 140 V CA 0.281 62.631 62.300 0.084 0.000 1.038 140 V CB -0.475 31.416 31.823 0.114 0.000 0.981 140 V HN 0.389 nan 8.190 nan 0.000 0.478 141 K N 4.565 124.969 120.400 0.007 0.000 2.607 141 K HA 0.564 5.063 4.320 0.298 0.000 0.287 141 K C -3.375 173.230 176.600 0.008 0.000 0.996 141 K CA -2.113 54.175 56.287 0.001 0.000 0.876 141 K CB 1.481 33.922 32.500 -0.099 0.000 1.496 141 K HN 0.167 nan 8.250 nan 0.000 0.415 142 P HA 0.013 nan 4.420 nan 0.000 0.264 142 P C 0.604 177.903 177.300 -0.002 0.000 1.183 142 P CA 1.763 64.873 63.100 0.017 0.000 0.763 142 P CB 0.514 32.225 31.700 0.018 0.000 0.807 143 G N 2.617 111.417 108.800 0.000 0.000 2.241 143 G HA2 -0.270 3.869 3.960 0.298 0.000 0.244 143 G HA3 -0.270 3.869 3.960 0.298 0.000 0.244 143 G C 0.256 175.145 174.900 -0.018 0.000 0.998 143 G CA -0.184 44.910 45.100 -0.010 0.000 0.621 143 G HN 0.601 nan 8.290 nan 0.000 0.519 144 I N 1.460 122.018 120.570 -0.021 0.000 2.638 144 I HA 0.310 4.659 4.170 0.298 0.000 0.286 144 I C 0.224 176.328 176.117 -0.023 0.000 1.088 144 I CA -0.742 60.542 61.300 -0.026 0.000 1.397 144 I CB 0.601 38.582 38.000 -0.032 0.000 1.414 144 I HN 0.190 nan 8.210 nan 0.000 0.566 145 N N 6.144 124.826 118.700 -0.029 0.000 2.472 145 N HA 0.157 5.075 4.740 0.298 0.000 0.277 145 N C 0.864 176.343 175.510 -0.053 0.000 1.081 145 N CA -0.232 52.792 53.050 -0.042 0.000 0.973 145 N CB 1.548 40.011 38.487 -0.039 0.000 1.105 145 N HN 0.682 nan 8.380 nan 0.000 0.470 146 L N 2.769 123.939 121.223 -0.089 0.000 2.129 146 L HA -0.200 4.319 4.340 0.298 0.000 0.212 146 L C 2.511 179.324 176.870 -0.095 0.000 1.087 146 L CA 1.165 55.934 54.840 -0.118 0.000 0.757 146 L CB -0.218 41.717 42.059 -0.207 0.000 0.896 146 L HN 0.616 nan 8.230 nan 0.000 0.434 147 R N 0.547 120.996 120.500 -0.084 0.000 2.081 147 R HA -0.200 4.318 4.340 0.298 0.000 0.235 147 R C 2.058 178.334 176.300 -0.039 0.000 1.131 147 R CA 1.680 57.736 56.100 -0.073 0.000 0.960 147 R CB -0.056 30.208 30.300 -0.059 0.000 0.856 147 R HN 0.443 nan 8.270 nan 0.000 0.436 148 E N 0.127 120.312 120.200 -0.025 0.000 2.110 148 E HA -0.186 4.342 4.350 0.298 0.000 0.193 148 E C 2.011 178.618 176.600 0.012 0.000 0.988 148 E CA 1.430 57.827 56.400 -0.004 0.000 0.804 148 E CB -0.074 29.622 29.700 -0.007 0.000 0.745 148 E HN 0.449 nan 8.360 nan 0.000 0.458 149 I N 0.756 121.332 120.570 0.009 0.000 2.233 149 I HA -0.136 4.212 4.170 0.298 0.000 0.243 149 I C 2.592 178.744 176.117 0.058 0.000 1.093 149 I CA 1.068 62.392 61.300 0.040 0.000 1.380 149 I CB -0.609 37.423 38.000 0.054 0.000 1.067 149 I HN 0.151 nan 8.210 nan 0.000 0.413 150 G N 0.768 109.578 108.800 0.017 0.000 2.418 150 G HA2 -0.252 3.887 3.960 0.298 0.000 0.217 150 G HA3 -0.252 3.887 3.960 0.298 0.000 0.217 150 G C 1.881 176.828 174.900 0.079 0.000 1.158 150 G CA 0.883 45.997 45.100 0.024 0.000 0.771 150 G HN 0.481 nan 8.290 nan 0.000 0.545 151 A N 1.099 123.950 122.820 0.053 0.000 1.902 151 A HA 0.241 4.740 4.320 0.298 0.000 0.217 151 A C 2.797 180.442 177.584 0.102 0.000 1.181 151 A CA 2.336 54.420 52.037 0.078 0.000 0.623 151 A CB -0.724 18.305 19.000 0.050 0.000 0.818 151 A HN 0.794 nan 8.150 nan 0.000 0.443 152 A N -0.218 122.658 122.820 0.093 0.000 1.929 152 A HA 0.002 4.500 4.320 0.298 0.000 0.216 152 A C 2.102 179.776 177.584 0.151 0.000 1.176 152 A CA 1.333 53.433 52.037 0.104 0.000 0.628 152 A CB -0.548 18.494 19.000 0.071 0.000 0.816 152 A HN 0.487 nan 8.150 nan 0.000 0.444 153 I N -0.518 120.148 120.570 0.159 0.000 2.179 153 I HA -0.325 4.024 4.170 0.298 0.000 0.242 153 I C 2.827 179.097 176.117 0.253 0.000 1.088 153 I CA 1.933 63.358 61.300 0.209 0.000 1.357 153 I CB -0.356 37.780 38.000 0.226 0.000 1.051 153 I HN 0.539 nan 8.210 nan 0.000 0.409 154 Q N 1.454 121.389 119.800 0.224 0.000 2.084 154 Q HA -0.250 4.269 4.340 0.298 0.000 0.202 154 Q C 2.160 178.262 176.000 0.170 0.000 0.978 154 Q CA 1.687 57.614 55.803 0.208 0.000 0.844 154 Q CB 0.067 28.932 28.738 0.212 0.000 0.898 154 Q HN 0.412 nan 8.270 nan 0.000 0.426 155 K N -0.254 120.243 120.400 0.161 0.000 2.057 155 K HA -0.164 4.335 4.320 0.298 0.000 0.207 155 K C 1.866 178.552 176.600 0.144 0.000 1.049 155 K CA 1.545 57.910 56.287 0.129 0.000 0.931 155 K CB -0.320 32.251 32.500 0.117 0.000 0.714 155 K HN 0.197 nan 8.250 nan 0.000 0.440 156 F N 1.183 121.166 119.950 0.055 0.000 2.102 156 F HA -0.218 4.488 4.527 0.297 0.000 0.298 156 F C 1.896 177.722 175.800 0.043 0.000 1.105 156 F CA 1.191 59.218 58.000 0.044 0.000 1.239 156 F CB -0.268 38.765 39.000 0.056 0.000 0.991 156 F HN -0.270 nan 8.300 nan 0.000 0.474 157 V N 0.524 120.516 119.914 0.130 0.000 2.358 157 V HA -0.275 4.024 4.120 0.298 0.000 0.246 157 V C 2.228 178.308 176.094 -0.023 0.000 1.047 157 V CA 2.312 64.655 62.300 0.073 0.000 1.035 157 V CB -0.680 31.277 31.823 0.222 0.000 0.658 157 V HN 0.347 nan 8.190 nan 0.000 0.452 158 E N 0.249 120.456 120.200 0.011 0.000 2.150 158 E HA -0.155 4.374 4.350 0.298 0.000 0.193 158 E C 2.258 178.796 176.600 -0.103 0.000 0.985 158 E CA 1.133 57.522 56.400 -0.018 0.000 0.814 158 E CB -0.309 29.404 29.700 0.021 0.000 0.752 158 E HN 0.597 nan 8.360 nan 0.000 0.466 159 A N 1.372 124.108 122.820 -0.140 0.000 2.070 159 A HA -0.170 4.329 4.320 0.298 0.000 0.220 159 A C 1.750 179.168 177.584 -0.275 0.000 1.159 159 A CA 1.063 52.994 52.037 -0.177 0.000 0.656 159 A CB -0.097 18.803 19.000 -0.166 0.000 0.800 159 A HN 0.052 nan 8.150 nan 0.000 0.453 160 E N -1.225 118.730 120.200 -0.407 0.000 2.489 160 E HA 0.170 4.699 4.350 0.298 0.000 0.193 160 E C 1.173 177.332 176.600 -0.734 0.000 1.057 160 E CA 0.617 56.653 56.400 -0.607 0.000 0.866 160 E CB -0.118 29.101 29.700 -0.801 0.000 0.916 160 E HN 0.765 nan 8.360 nan 0.000 0.500 161 G N 1.203 109.751 108.800 -0.421 0.000 2.136 161 G HA2 -0.257 3.882 3.960 0.298 0.000 0.242 161 G HA3 -0.257 3.882 3.960 0.298 0.000 0.242 161 G C 0.013 174.865 174.900 -0.079 0.000 0.989 161 G CA 0.141 45.086 45.100 -0.259 0.000 0.682 161 G HN 0.116 nan 8.290 nan 0.000 0.522 162 F N 0.948 120.875 119.950 -0.039 0.000 2.525 162 F HA 0.858 5.564 4.527 0.298 0.000 0.346 162 F C 0.903 176.699 175.800 -0.006 0.000 1.072 162 F CA -1.485 56.503 58.000 -0.019 0.000 1.033 162 F CB 1.496 40.486 39.000 -0.017 0.000 1.324 162 F HN 0.404 nan 8.300 nan 0.000 0.491 163 S N -0.601 115.228 115.700 0.215 0.000 2.570 163 S HA 0.807 5.456 4.470 0.298 0.000 0.286 163 S C -1.445 173.215 174.600 0.101 0.000 1.099 163 S CA -0.814 57.455 58.200 0.116 0.000 0.913 163 S CB 1.584 64.824 63.200 0.067 0.000 1.085 163 S HN 0.307 nan 8.310 nan 0.000 0.480 164 V N 2.222 122.188 119.914 0.086 0.000 2.394 164 V HA 0.363 4.662 4.120 0.298 0.000 0.282 164 V C 0.004 176.124 176.094 0.043 0.000 1.031 164 V CA -0.784 61.576 62.300 0.099 0.000 0.881 164 V CB 1.445 33.369 31.823 0.167 0.000 0.982 164 V HN 0.820 nan 8.190 nan 0.000 0.451 165 V N 7.018 126.980 119.914 0.080 0.000 2.585 165 V HA 0.155 4.454 4.120 0.298 0.000 0.296 165 V C 1.428 177.565 176.094 0.071 0.000 1.035 165 V CA -0.143 62.202 62.300 0.076 0.000 1.084 165 V CB 0.785 32.694 31.823 0.144 0.000 0.953 165 V HN 0.815 nan 8.190 nan 0.000 0.483 166 R N 3.075 123.531 120.500 -0.074 0.000 2.173 166 R HA 0.041 4.560 4.340 0.298 0.000 0.208 166 R C 1.560 177.863 176.300 0.004 0.000 1.035 166 R CA 0.416 56.396 56.100 -0.201 0.000 1.004 166 R CB 0.047 30.109 30.300 -0.397 0.000 0.917 166 R HN 0.696 nan 8.270 nan 0.000 0.462 167 E N -0.513 119.635 120.200 -0.086 0.000 2.427 167 E HA 0.011 4.540 4.350 0.298 0.000 0.196 167 E C -0.451 175.797 176.600 -0.587 0.000 1.028 167 E CA 0.684 56.873 56.400 -0.353 0.000 0.864 167 E CB 0.106 29.472 29.700 -0.558 0.000 0.813 167 E HN 0.198 nan 8.360 nan 0.000 0.514 168 Y N -1.225 119.149 120.300 0.124 0.000 2.570 168 Y HA 0.510 5.229 4.550 0.282 0.000 0.345 168 Y C -0.045 175.993 175.900 0.230 0.000 1.014 168 Y CA -1.554 56.633 58.100 0.144 0.000 1.063 168 Y CB 1.554 40.080 38.460 0.111 0.000 1.272 168 Y HN -0.029 nan 8.280 nan 0.000 0.477 169 C N -1.117 118.412 119.300 0.381 0.000 3.318 169 C HA 0.954 5.593 4.460 0.298 0.000 0.322 169 C C 0.473 175.684 174.990 0.368 0.000 1.398 169 C CA -0.845 58.331 59.018 0.263 0.000 1.339 169 C CB 1.124 28.897 27.740 0.055 0.000 1.668 169 C HN 1.145 nan 8.230 nan 0.000 0.462 170 G N -0.110 108.831 108.800 0.235 0.000 2.653 170 G HA2 0.620 4.759 3.960 0.298 0.000 0.265 170 G HA3 0.620 4.759 3.960 0.298 0.000 0.265 170 G C -0.757 174.308 174.900 0.275 0.000 1.237 170 G CA 0.098 45.378 45.100 0.301 0.000 0.946 170 G HN 1.514 nan 8.290 nan 0.000 0.522 171 H N -3.585 115.612 119.070 0.211 0.000 3.079 171 H HA 0.553 5.275 4.556 0.276 0.000 0.356 171 H C 0.237 175.690 175.328 0.208 0.000 1.221 171 H CA -0.742 55.410 56.048 0.175 0.000 1.185 171 H CB 0.456 30.355 29.762 0.229 0.000 1.882 171 H HN 0.827 nan 8.280 nan 0.000 0.543 172 G N 0.893 109.830 108.800 0.227 0.000 2.562 172 G HA2 0.322 4.461 3.960 0.298 0.000 0.233 172 G HA3 0.322 4.461 3.960 0.298 0.000 0.233 172 G C -0.499 174.553 174.900 0.253 0.000 1.266 172 G CA 0.104 45.339 45.100 0.225 0.000 0.852 172 G HN 0.852 nan 8.290 nan 0.000 0.581 173 I N 0.562 121.249 120.570 0.195 0.000 2.841 173 I HA 0.658 5.007 4.170 0.298 0.000 0.298 173 I C 0.361 176.579 176.117 0.168 0.000 1.304 173 I CA 0.077 61.478 61.300 0.168 0.000 1.019 173 I CB 1.866 39.963 38.000 0.161 0.000 1.282 173 I HN 0.942 nan 8.210 nan 0.000 0.432 174 G N 5.056 113.948 108.800 0.154 0.000 2.825 174 G HA2 0.134 4.272 3.960 0.298 0.000 0.100 174 G HA3 0.134 4.272 3.960 0.298 0.000 0.100 174 G C 0.216 175.176 174.900 0.099 0.000 1.195 174 G CA -0.417 44.843 45.100 0.266 0.000 1.317 174 G HN 0.510 nan 8.290 nan 0.000 0.632 175 R N 0.507 120.877 120.500 -0.217 0.000 2.193 175 R HA 0.092 4.611 4.340 0.298 0.000 0.229 175 R C 1.344 177.632 176.300 -0.021 0.000 1.110 175 R CA 0.955 56.870 56.100 -0.308 0.000 0.988 175 R CB -0.251 29.829 30.300 -0.367 0.000 0.871 175 R HN 0.396 nan 8.270 nan 0.000 0.458 176 G N -0.962 107.796 108.800 -0.070 0.000 2.410 176 G HA2 0.185 4.324 3.960 0.298 0.000 0.330 176 G HA3 0.185 4.324 3.960 0.298 0.000 0.330 176 G C -0.112 174.502 174.900 -0.477 0.000 1.142 176 G CA -0.677 44.332 45.100 -0.151 0.000 0.902 176 G HN -0.044 nan 8.290 nan 0.000 0.491 177 F N 0.954 120.384 119.950 -0.866 0.000 2.060 177 F HA 0.051 4.785 4.527 0.345 0.000 0.295 177 F C 0.819 176.214 175.800 -0.675 0.000 1.120 177 F CA 0.756 58.173 58.000 -0.973 0.000 1.205 177 F CB -0.496 38.032 39.000 -0.788 0.000 0.986 177 F HN 0.415 nan 8.300 nan 0.000 0.470 178 H N 0.388 119.399 119.070 -0.099 0.000 2.595 178 H HA 0.474 5.046 4.556 0.027 0.000 0.313 178 H C -0.528 174.820 175.328 0.034 0.000 1.023 178 H CA -0.623 55.368 56.048 -0.095 0.000 1.218 178 H CB 0.813 30.403 29.762 -0.286 0.000 1.403 178 H HN 0.176 nan 8.280 nan 0.000 0.477 179 E N 1.617 121.935 120.200 0.195 0.000 2.339 179 E HA 0.231 4.760 4.350 0.298 0.000 0.262 179 E C -0.310 176.373 176.600 0.139 0.000 0.934 179 E CA -1.262 55.221 56.400 0.139 0.000 0.802 179 E CB 1.709 31.480 29.700 0.119 0.000 1.275 179 E HN 0.474 nan 8.360 nan 0.000 0.427 180 E N 2.340 122.595 120.200 0.092 0.000 2.415 180 E HA 0.097 4.626 4.350 0.298 0.000 0.262 180 E C -2.058 174.576 176.600 0.056 0.000 1.038 180 E CA -1.283 55.153 56.400 0.059 0.000 0.921 180 E CB 0.014 29.736 29.700 0.036 0.000 0.950 180 E HN 0.259 nan 8.360 nan 0.000 0.438 181 P HA 0.145 nan 4.420 nan 0.000 0.280 181 P C -0.591 176.694 177.300 -0.024 0.000 1.272 181 P CA -0.601 62.470 63.100 -0.047 0.000 0.819 181 P CB 0.883 32.495 31.700 -0.147 0.000 1.122 182 Q N -0.249 119.529 119.800 -0.036 0.000 2.332 182 Q HA 0.261 4.780 4.340 0.298 0.000 0.263 182 Q C -0.478 175.446 176.000 -0.127 0.000 0.979 182 Q CA -0.158 55.623 55.803 -0.036 0.000 0.885 182 Q CB 0.675 29.384 28.738 -0.048 0.000 1.218 182 Q HN 0.197 nan 8.270 nan 0.000 0.405 183 V N 5.046 124.882 119.914 -0.130 0.000 2.235 183 V HA 0.214 4.513 4.120 0.298 0.000 0.266 183 V C 0.059 175.906 176.094 -0.413 0.000 1.055 183 V CA -0.370 61.785 62.300 -0.242 0.000 0.844 183 V CB 0.163 31.894 31.823 -0.153 0.000 1.097 183 V HN 0.623 nan 8.190 nan 0.000 0.453 184 L N 3.175 124.159 121.223 -0.398 0.000 2.456 184 L HA 0.282 4.801 4.340 0.298 0.000 0.272 184 L C 0.794 177.371 176.870 -0.489 0.000 1.189 184 L CA -0.040 54.489 54.840 -0.518 0.000 0.846 184 L CB 0.248 41.868 42.059 -0.732 0.000 1.111 184 L HN 0.665 nan 8.230 nan 0.000 0.475 185 H N 1.853 120.941 119.070 0.031 0.000 2.524 185 H HA 0.241 4.977 4.556 0.300 0.000 0.299 185 H C -1.010 174.471 175.328 0.256 0.000 1.074 185 H CA -0.240 55.901 56.048 0.154 0.000 1.115 185 H CB -0.188 29.705 29.762 0.219 0.000 1.522 185 H HN 0.503 nan 8.280 nan 0.000 0.543 186 Y N -3.550 116.816 120.300 0.110 0.000 2.670 186 Y HA 0.362 5.090 4.550 0.297 0.000 0.334 186 Y C -1.245 174.683 175.900 0.046 0.000 1.185 186 Y CA -1.956 56.196 58.100 0.087 0.000 1.053 186 Y CB 0.875 39.385 38.460 0.083 0.000 1.298 186 Y HN -0.147 nan 8.280 nan 0.000 0.459 187 D N 1.197 121.696 120.400 0.166 0.000 2.351 187 D HA 0.434 5.253 4.640 0.298 0.000 0.251 187 D C -0.830 175.498 176.300 0.048 0.000 1.137 187 D CA 0.505 54.536 54.000 0.051 0.000 0.879 187 D CB 1.153 42.002 40.800 0.082 0.000 1.181 187 D HN 0.773 nan 8.370 nan 0.000 0.448 188 S N 2.716 118.383 115.700 -0.054 0.000 2.548 188 S HA 0.327 4.976 4.470 0.298 0.000 0.276 188 S C 0.577 175.158 174.600 -0.031 0.000 1.129 188 S CA -0.788 57.395 58.200 -0.028 0.000 0.931 188 S CB 1.143 64.284 63.200 -0.097 0.000 1.068 188 S HN 0.520 nan 8.310 nan 0.000 0.480 189 R N 2.032 122.529 120.500 -0.004 0.000 2.237 189 R HA 0.025 4.544 4.340 0.298 0.000 0.219 189 R C 1.311 177.598 176.300 -0.022 0.000 1.080 189 R CA 1.239 57.333 56.100 -0.010 0.000 0.995 189 R CB -0.009 30.291 30.300 0.001 0.000 0.875 189 R HN 0.698 nan 8.270 nan 0.000 0.462 190 E N -0.086 120.097 120.200 -0.028 0.000 2.427 190 E HA -0.024 4.504 4.350 0.298 0.000 0.196 190 E C -0.167 176.398 176.600 -0.057 0.000 1.028 190 E CA 0.518 56.896 56.400 -0.037 0.000 0.864 190 E CB 0.345 30.025 29.700 -0.033 0.000 0.813 190 E HN 0.136 nan 8.360 nan 0.000 0.514 191 T N 1.646 116.155 114.554 -0.076 0.000 2.743 191 T HA 0.222 4.751 4.350 0.298 0.000 0.293 191 T C -0.136 174.521 174.700 -0.072 0.000 0.945 191 T CA -0.417 61.626 62.100 -0.094 0.000 1.030 191 T CB 0.561 69.350 68.868 -0.131 0.000 0.912 191 T HN -0.058 nan 8.240 nan 0.000 0.483 192 N N 3.284 121.943 118.700 -0.068 0.000 2.710 192 N HA 0.248 5.167 4.740 0.298 0.000 0.244 192 N C -1.729 173.745 175.510 -0.059 0.000 1.321 192 N CA -0.303 52.714 53.050 -0.055 0.000 0.758 192 N CB 0.731 39.195 38.487 -0.039 0.000 1.284 192 N HN 0.297 nan 8.380 nan 0.000 0.530 193 V N 2.167 122.036 119.914 -0.075 0.000 2.409 193 V HA 0.414 4.712 4.120 0.298 0.000 0.290 193 V C 0.005 176.055 176.094 -0.072 0.000 1.017 193 V CA -0.837 61.413 62.300 -0.082 0.000 0.841 193 V CB 1.694 33.441 31.823 -0.127 0.000 1.003 193 V HN 0.184 nan 8.190 nan 0.000 0.426 194 V N 6.400 126.286 119.914 -0.047 0.000 2.432 194 V HA 0.326 4.624 4.120 0.298 0.000 0.271 194 V C 0.376 176.459 176.094 -0.018 0.000 1.046 194 V CA -0.328 61.954 62.300 -0.030 0.000 0.945 194 V CB 1.238 33.050 31.823 -0.019 0.000 0.992 194 V HN 0.621 nan 8.190 nan 0.000 0.471 195 L N 6.001 127.222 121.223 -0.003 0.000 2.439 195 L HA 0.437 4.956 4.340 0.298 0.000 0.269 195 L C 0.256 177.152 176.870 0.042 0.000 1.179 195 L CA -0.132 54.730 54.840 0.037 0.000 0.828 195 L CB 0.411 42.521 42.059 0.085 0.000 1.106 195 L HN 0.530 nan 8.230 nan 0.000 0.467 196 K N 2.254 122.691 120.400 0.060 0.000 2.426 196 K HA 0.493 4.992 4.320 0.298 0.000 0.251 196 K C -2.616 174.019 176.600 0.059 0.000 0.941 196 K CA -2.214 54.102 56.287 0.048 0.000 0.808 196 K CB 1.763 34.286 32.500 0.038 0.000 1.265 196 K HN 0.128 nan 8.250 nan 0.000 0.432 197 P HA 0.033 nan 4.420 nan 0.000 0.266 197 P C 0.732 178.055 177.300 0.038 0.000 1.195 197 P CA 0.924 64.045 63.100 0.035 0.000 0.768 197 P CB 0.385 32.098 31.700 0.022 0.000 0.838 198 G N 1.501 110.321 108.800 0.033 0.000 2.213 198 G HA2 -0.255 3.883 3.960 0.298 0.000 0.236 198 G HA3 -0.255 3.883 3.960 0.298 0.000 0.236 198 G C 0.184 175.120 174.900 0.060 0.000 0.991 198 G CA -0.271 44.849 45.100 0.033 0.000 0.629 198 G HN 0.455 nan 8.290 nan 0.000 0.517 199 M N 2.195 121.852 119.600 0.094 0.000 2.239 199 M HA 0.441 5.100 4.480 0.298 0.000 0.348 199 M C 0.724 177.111 176.300 0.145 0.000 1.239 199 M CA 1.046 56.441 55.300 0.158 0.000 1.114 199 M CB 0.782 33.526 32.600 0.240 0.000 1.641 199 M HN 0.417 nan 8.290 nan 0.000 0.453 200 T N 1.241 115.895 114.554 0.166 0.000 2.812 200 T HA 0.809 5.338 4.350 0.298 0.000 0.282 200 T C -0.790 174.025 174.700 0.192 0.000 0.990 200 T CA -0.783 61.361 62.100 0.074 0.000 0.960 200 T CB 0.893 69.797 68.868 0.060 0.000 0.948 200 T HN 0.614 nan 8.240 nan 0.000 0.438 201 F N -1.050 118.905 119.950 0.008 0.000 2.741 201 F HA 0.804 5.501 4.527 0.283 0.000 0.313 201 F C -0.467 175.298 175.800 -0.058 0.000 1.153 201 F CA -1.188 56.793 58.000 -0.031 0.000 0.931 201 F CB 0.946 39.937 39.000 -0.015 0.000 1.335 201 F HN 0.717 nan 8.300 nan 0.000 0.460 202 T N -0.266 114.340 114.554 0.086 0.000 2.945 202 T HA 0.827 5.356 4.350 0.298 0.000 0.286 202 T C -0.757 174.098 174.700 0.258 0.000 1.025 202 T CA -0.650 61.466 62.100 0.027 0.000 1.039 202 T CB 1.628 70.383 68.868 -0.187 0.000 1.068 202 T HN 0.716 nan 8.240 nan 0.000 0.497 203 I N 1.902 122.622 120.570 0.250 0.000 2.466 203 I HA 0.411 4.759 4.170 0.298 0.000 0.289 203 I C -0.242 176.048 176.117 0.288 0.000 1.026 203 I CA -0.741 60.782 61.300 0.371 0.000 1.078 203 I CB 2.039 40.236 38.000 0.327 0.000 1.249 203 I HN 0.984 nan 8.210 nan 0.000 0.429 204 E N 5.832 126.223 120.200 0.319 0.000 3.844 204 E HA 0.253 4.782 4.350 0.298 0.000 0.260 204 E C -2.924 173.499 176.600 -0.295 0.000 1.163 204 E CA -1.462 54.987 56.400 0.082 0.000 1.261 204 E CB 0.672 30.501 29.700 0.216 0.000 1.261 204 E HN 0.197 nan 8.360 nan 0.000 0.399 205 P HA 0.027 nan 4.420 nan 0.000 0.268 205 P C -0.351 176.844 177.300 -0.175 0.000 1.204 205 P CA 0.184 62.884 63.100 -0.667 0.000 0.768 205 P CB 0.809 32.309 31.700 -0.333 0.000 0.842 206 M N 2.842 122.407 119.600 -0.059 0.000 2.180 206 M HA 0.370 5.029 4.480 0.298 0.000 0.350 206 M C -0.554 175.763 176.300 0.029 0.000 1.125 206 M CA -0.718 54.584 55.300 0.005 0.000 1.031 206 M CB 1.762 34.387 32.600 0.043 0.000 1.623 206 M HN 0.046 nan 8.290 nan 0.000 0.451 207 V N 3.596 123.511 119.914 0.002 0.000 2.577 207 V HA 0.458 4.756 4.120 0.298 0.000 0.303 207 V C -0.685 175.366 176.094 -0.071 0.000 1.042 207 V CA -1.013 61.288 62.300 0.002 0.000 0.872 207 V CB 2.065 33.902 31.823 0.023 0.000 0.998 207 V HN 0.763 nan 8.190 nan 0.000 0.423 208 N N 2.439 121.108 118.700 -0.052 0.000 2.405 208 N HA 0.570 5.489 4.740 0.298 0.000 0.299 208 N C 0.898 176.320 175.510 -0.147 0.000 1.075 208 N CA -0.090 52.908 53.050 -0.087 0.000 0.884 208 N CB 2.121 40.595 38.487 -0.022 0.000 1.194 208 N HN 0.725 nan 8.380 nan 0.000 0.491 209 A N 1.351 124.031 122.820 -0.234 0.000 1.969 209 A HA 0.094 4.593 4.320 0.298 0.000 0.218 209 A C 1.269 178.912 177.584 0.098 0.000 1.169 209 A CA 1.730 53.643 52.037 -0.207 0.000 0.635 209 A CB -0.598 18.290 19.000 -0.187 0.000 0.810 209 A HN 0.641 nan 8.150 nan 0.000 0.445 210 G N -0.645 108.179 108.800 0.040 0.000 3.227 210 G HA2 0.427 4.566 3.960 0.298 0.000 0.171 210 G HA3 0.427 4.566 3.960 0.298 0.000 0.171 210 G C -0.132 174.800 174.900 0.053 0.000 1.463 210 G CA -0.611 44.523 45.100 0.057 0.000 1.016 210 G HN 0.353 nan 8.290 nan 0.000 0.594 211 K N 0.436 120.855 120.400 0.031 0.000 2.168 211 K HA 0.171 4.670 4.320 0.298 0.000 0.258 211 K C 1.386 177.995 176.600 0.015 0.000 1.010 211 K CA -0.167 56.134 56.287 0.023 0.000 0.929 211 K CB 1.443 33.950 32.500 0.013 0.000 0.998 211 K HN 0.563 nan 8.250 nan 0.000 0.479 212 K N 0.418 120.822 120.400 0.007 0.000 2.288 212 K HA -0.045 4.454 4.320 0.298 0.000 0.201 212 K C -0.298 176.299 176.600 -0.005 0.000 1.048 212 K CA 0.894 57.180 56.287 -0.002 0.000 0.956 212 K CB 0.118 32.602 32.500 -0.027 0.000 0.746 212 K HN 0.366 nan 8.250 nan 0.000 0.461 213 E N 1.873 122.069 120.200 -0.006 0.000 2.392 213 E HA 0.158 4.687 4.350 0.298 0.000 0.264 213 E C 0.094 176.699 176.600 0.009 0.000 1.024 213 E CA 0.021 56.418 56.400 -0.005 0.000 0.903 213 E CB 0.652 30.348 29.700 -0.007 0.000 0.963 213 E HN 0.444 nan 8.360 nan 0.000 0.432 214 I N -1.283 119.297 120.570 0.016 0.000 3.206 214 I HA 0.717 5.066 4.170 0.298 0.000 0.313 214 I C -0.552 175.583 176.117 0.030 0.000 1.103 214 I CA -1.327 59.994 61.300 0.034 0.000 0.985 214 I CB 2.252 40.296 38.000 0.074 0.000 1.240 214 I HN 0.251 nan 8.210 nan 0.000 0.464 215 R N 0.739 121.262 120.500 0.038 0.000 2.626 215 R HA 0.522 5.041 4.340 0.298 0.000 0.274 215 R C -1.536 174.792 176.300 0.046 0.000 1.031 215 R CA -0.432 55.687 56.100 0.032 0.000 0.898 215 R CB 2.520 32.833 30.300 0.021 0.000 1.222 215 R HN 0.886 nan 8.270 nan 0.000 0.455 216 T N 4.619 119.198 114.554 0.043 0.000 2.837 216 T HA 0.360 4.889 4.350 0.298 0.000 0.285 216 T C 0.383 175.107 174.700 0.039 0.000 0.984 216 T CA -0.670 61.462 62.100 0.053 0.000 1.049 216 T CB 0.920 69.815 68.868 0.046 0.000 0.947 216 T HN 0.282 nan 8.240 nan 0.000 0.472 217 M N 2.116 121.750 119.600 0.056 0.000 2.114 217 M HA 0.296 4.955 4.480 0.298 0.000 0.293 217 M C 1.415 177.735 176.300 0.034 0.000 1.201 217 M CA -0.191 55.138 55.300 0.048 0.000 1.107 217 M CB 0.010 32.650 32.600 0.068 0.000 1.405 217 M HN 0.560 nan 8.290 nan 0.000 0.486 218 K N 0.513 120.929 120.400 0.028 0.000 2.439 218 K HA -0.129 4.370 4.320 0.298 0.000 0.197 218 K C 0.873 177.484 176.600 0.019 0.000 1.041 218 K CA 0.956 57.251 56.287 0.013 0.000 0.970 218 K CB -0.185 32.322 32.500 0.012 0.000 0.773 218 K HN 0.608 nan 8.250 nan 0.000 0.479 219 D N -0.147 120.285 120.400 0.053 0.000 2.371 219 D HA -0.052 4.767 4.640 0.298 0.000 0.221 219 D C 1.201 177.534 176.300 0.054 0.000 0.986 219 D CA 0.908 54.963 54.000 0.091 0.000 0.899 219 D CB -0.176 40.716 40.800 0.153 0.000 0.902 219 D HN 0.216 nan 8.370 nan 0.000 0.530 220 G N -0.962 107.816 108.800 -0.036 0.000 2.184 220 G HA2 -0.325 3.814 3.960 0.298 0.000 0.264 220 G HA3 -0.325 3.814 3.960 0.298 0.000 0.264 220 G C 0.580 175.259 174.900 -0.369 0.000 0.975 220 G CA 0.460 45.418 45.100 -0.237 0.000 0.642 220 G HN 0.448 nan 8.290 nan 0.000 0.536 221 W N -0.616 120.747 121.300 0.105 0.000 4.168 221 W HA 0.317 5.148 4.660 0.285 0.000 0.211 221 W C 1.120 177.750 176.519 0.184 0.000 1.002 221 W CA 0.513 57.962 57.345 0.173 0.000 1.903 221 W CB 0.167 29.742 29.460 0.191 0.000 0.828 221 W HN 0.133 nan 8.180 nan 0.000 0.876 222 T N 2.853 117.631 114.554 0.374 0.000 2.834 222 T HA 0.304 4.833 4.350 0.298 0.000 0.298 222 T C -0.145 174.649 174.700 0.156 0.000 0.966 222 T CA 0.181 62.427 62.100 0.243 0.000 1.141 222 T CB 0.875 69.847 68.868 0.172 0.000 0.905 222 T HN -0.352 nan 8.240 nan 0.000 0.535 223 V N 5.358 125.334 119.914 0.102 0.000 2.398 223 V HA 0.446 4.745 4.120 0.298 0.000 0.286 223 V C 0.241 176.350 176.094 0.025 0.000 1.026 223 V CA -0.754 61.578 62.300 0.053 0.000 0.868 223 V CB 1.424 33.243 31.823 -0.006 0.000 0.982 223 V HN 0.750 nan 8.190 nan 0.000 0.443 224 K N 1.663 122.083 120.400 0.032 0.000 2.350 224 K HA 0.597 5.096 4.320 0.298 0.000 0.241 224 K C -0.058 176.552 176.600 0.018 0.000 0.994 224 K CA -0.769 55.530 56.287 0.019 0.000 0.839 224 K CB 2.106 34.619 32.500 0.022 0.000 1.244 224 K HN 0.784 nan 8.250 nan 0.000 0.443 225 T N -1.188 113.371 114.554 0.007 0.000 2.916 225 T HA 0.048 4.577 4.350 0.298 0.000 0.303 225 T C 1.073 175.779 174.700 0.009 0.000 1.025 225 T CA -0.286 61.818 62.100 0.007 0.000 1.142 225 T CB 1.073 69.939 68.868 -0.003 0.000 0.947 225 T HN 0.665 nan 8.240 nan 0.000 0.544 226 K N 1.369 121.775 120.400 0.010 0.000 2.097 226 K HA -0.166 4.333 4.320 0.298 0.000 0.206 226 K C 1.444 178.048 176.600 0.007 0.000 1.049 226 K CA 1.817 58.109 56.287 0.008 0.000 0.933 226 K CB -0.132 32.372 32.500 0.006 0.000 0.717 226 K HN 0.856 nan 8.250 nan 0.000 0.442 227 D N -0.534 119.870 120.400 0.006 0.000 2.339 227 D HA -0.048 4.771 4.640 0.298 0.000 0.217 227 D C -0.148 176.155 176.300 0.005 0.000 1.050 227 D CA 0.028 54.032 54.000 0.006 0.000 0.856 227 D CB -0.014 40.790 40.800 0.008 0.000 0.922 227 D HN 0.188 nan 8.370 nan 0.000 0.518 228 R N -0.390 120.112 120.500 0.003 0.000 3.951 228 R HA -0.154 4.365 4.340 0.298 0.000 0.352 228 R C -0.023 176.275 176.300 -0.003 0.000 1.178 228 R CA 0.844 56.944 56.100 0.001 0.000 0.949 228 R CB -2.826 27.477 30.300 0.004 0.000 1.452 228 R HN 0.489 nan 8.270 nan 0.000 0.540 229 S N 0.303 115.999 115.700 -0.006 0.000 2.600 229 S HA 0.435 5.084 4.470 0.298 0.000 0.265 229 S C 0.839 175.419 174.600 -0.033 0.000 1.325 229 S CA -0.867 57.324 58.200 -0.015 0.000 1.002 229 S CB 1.129 64.322 63.200 -0.012 0.000 0.921 229 S HN 0.264 nan 8.310 nan 0.000 0.554 230 L N 1.650 122.842 121.223 -0.051 0.000 2.467 230 L HA 0.386 4.905 4.340 0.298 0.000 0.270 230 L C 0.767 177.577 176.870 -0.100 0.000 1.205 230 L CA -0.111 54.686 54.840 -0.071 0.000 0.828 230 L CB 0.738 42.746 42.059 -0.085 0.000 1.101 230 L HN 0.797 nan 8.230 nan 0.000 0.479 231 S N 0.534 116.180 115.700 -0.089 0.000 2.549 231 S HA 0.877 5.526 4.470 0.298 0.000 0.280 231 S C -1.113 173.429 174.600 -0.097 0.000 1.109 231 S CA -0.320 57.823 58.200 -0.095 0.000 0.905 231 S CB 1.832 64.994 63.200 -0.062 0.000 1.081 231 S HN 0.751 nan 8.310 nan 0.000 0.477 232 A N 2.474 125.235 122.820 -0.099 0.000 2.556 232 A HA 0.862 5.360 4.320 0.298 0.000 0.294 232 A C -1.185 176.360 177.584 -0.066 0.000 1.091 232 A CA -0.587 51.395 52.037 -0.092 0.000 0.704 232 A CB 1.952 20.908 19.000 -0.073 0.000 1.300 232 A HN 0.760 nan 8.150 nan 0.000 0.406 233 Q N 0.157 119.891 119.800 -0.110 0.000 2.353 233 Q HA 0.654 5.172 4.340 0.298 0.000 0.275 233 Q C -2.311 173.587 176.000 -0.170 0.000 1.029 233 Q CA -0.447 55.312 55.803 -0.072 0.000 0.848 233 Q CB 1.996 30.689 28.738 -0.074 0.000 1.390 233 Q HN 0.748 nan 8.270 nan 0.000 0.401 234 Y N 0.386 120.630 120.300 -0.093 0.000 2.545 234 Y HA 0.495 5.222 4.550 0.295 0.000 0.348 234 Y C -0.726 175.111 175.900 -0.105 0.000 1.002 234 Y CA -0.728 57.298 58.100 -0.124 0.000 1.039 234 Y CB 2.570 40.933 38.460 -0.162 0.000 1.271 234 Y HN 0.627 nan 8.280 nan 0.000 0.467 235 E N 1.725 121.932 120.200 0.012 0.000 2.308 235 E HA 0.407 4.935 4.350 0.298 0.000 0.275 235 E C -1.949 174.586 176.600 -0.107 0.000 0.890 235 E CA -0.685 55.722 56.400 0.012 0.000 0.754 235 E CB 1.313 31.055 29.700 0.071 0.000 1.207 235 E HN 0.665 nan 8.360 nan 0.000 0.426 236 H N 1.376 120.512 119.070 0.110 0.000 2.821 236 H HA 0.393 5.126 4.556 0.295 0.000 0.373 236 H C -0.882 174.455 175.328 0.015 0.000 1.165 236 H CA -0.540 55.546 56.048 0.064 0.000 1.154 236 H CB 2.339 32.133 29.762 0.054 0.000 1.765 236 H HN 0.420 nan 8.280 nan 0.000 0.549 237 T N 3.489 118.132 114.554 0.147 0.000 2.837 237 T HA 0.501 5.029 4.350 0.298 0.000 0.285 237 T C 0.396 175.050 174.700 -0.077 0.000 0.984 237 T CA -0.514 61.593 62.100 0.011 0.000 1.049 237 T CB 0.289 69.175 68.868 0.030 0.000 0.947 237 T HN 0.460 nan 8.240 nan 0.000 0.472 238 I N 0.455 120.899 120.570 -0.210 0.000 3.042 238 I HA 0.885 5.234 4.170 0.298 0.000 0.310 238 I C -0.983 174.959 176.117 -0.292 0.000 1.117 238 I CA -1.317 59.818 61.300 -0.275 0.000 1.003 238 I CB 1.854 39.628 38.000 -0.377 0.000 1.228 238 I HN 0.395 nan 8.210 nan 0.000 0.443 239 V N 4.557 124.345 119.914 -0.209 0.000 2.555 239 V HA 0.622 4.921 4.120 0.298 0.000 0.302 239 V C -0.507 175.512 176.094 -0.125 0.000 1.038 239 V CA -0.724 61.488 62.300 -0.148 0.000 0.887 239 V CB 2.059 33.831 31.823 -0.085 0.000 0.991 239 V HN 0.709 nan 8.190 nan 0.000 0.434 240 V N 6.452 126.326 119.914 -0.066 0.000 2.555 240 V HA 0.395 4.693 4.120 0.298 0.000 0.286 240 V C 0.803 176.896 176.094 -0.001 0.000 1.044 240 V CA 0.472 62.770 62.300 -0.004 0.000 1.026 240 V CB 1.127 32.999 31.823 0.082 0.000 0.981 240 V HN 1.096 nan 8.190 nan 0.000 0.480 241 T N 0.053 114.608 114.554 0.002 0.000 2.922 241 T HA 0.322 4.851 4.350 0.298 0.000 0.281 241 T C 0.691 175.401 174.700 0.016 0.000 1.005 241 T CA -0.697 61.404 62.100 0.001 0.000 0.982 241 T CB 1.362 70.223 68.868 -0.011 0.000 1.158 241 T HN 0.481 nan 8.240 nan 0.000 0.566 242 D N 1.007 121.413 120.400 0.010 0.000 2.218 242 D HA -0.078 4.741 4.640 0.298 0.000 0.204 242 D C 1.295 177.611 176.300 0.026 0.000 0.976 242 D CA 1.491 55.500 54.000 0.015 0.000 0.853 242 D CB -0.146 40.659 40.800 0.008 0.000 0.939 242 D HN 0.773 nan 8.370 nan 0.000 0.481 243 N N -1.126 117.594 118.700 0.034 0.000 2.197 243 N HA 0.240 5.158 4.740 0.298 0.000 0.228 243 N C 0.668 176.257 175.510 0.131 0.000 1.212 243 N CA 0.275 53.362 53.050 0.062 0.000 0.883 243 N CB 1.204 39.715 38.487 0.040 0.000 1.107 243 N HN 0.126 nan 8.380 nan 0.000 0.519 244 G N -0.556 108.313 108.800 0.115 0.000 2.601 244 G HA2 0.294 4.433 3.960 0.298 0.000 0.080 244 G HA3 0.294 4.433 3.960 0.298 0.000 0.080 244 G C -1.558 173.386 174.900 0.074 0.000 1.046 244 G CA -0.110 45.102 45.100 0.187 0.000 1.143 244 G HN 0.835 nan 8.290 nan 0.000 0.507 245 C N -0.992 118.324 119.300 0.026 0.000 3.291 245 C HA 0.910 5.549 4.460 0.298 0.000 0.316 245 C C -0.933 174.012 174.990 -0.074 0.000 1.391 245 C CA -0.572 58.424 59.018 -0.036 0.000 1.394 245 C CB 1.359 29.063 27.740 -0.060 0.000 1.744 245 C HN 1.099 nan 8.230 nan 0.000 0.461 246 E N 0.778 120.918 120.200 -0.100 0.000 2.224 246 E HA 0.641 5.170 4.350 0.298 0.000 0.265 246 E C -1.307 175.206 176.600 -0.144 0.000 0.878 246 E CA -0.593 55.740 56.400 -0.113 0.000 0.759 246 E CB 1.400 31.045 29.700 -0.092 0.000 1.164 246 E HN 0.702 nan 8.360 nan 0.000 0.414 247 I N 6.045 126.512 120.570 -0.172 0.000 2.352 247 I HA 0.072 4.421 4.170 0.298 0.000 0.290 247 I C 1.007 177.021 176.117 -0.172 0.000 1.036 247 I CA -0.120 61.049 61.300 -0.219 0.000 1.336 247 I CB 0.878 38.670 38.000 -0.346 0.000 1.407 247 I HN 0.637 nan 8.210 nan 0.000 0.497 248 L N 4.490 125.637 121.223 -0.127 0.000 2.529 248 L HA 0.039 4.557 4.340 0.298 0.000 0.223 248 L C 1.433 178.284 176.870 -0.032 0.000 1.113 248 L CA 0.512 55.309 54.840 -0.072 0.000 0.861 248 L CB -0.346 41.683 42.059 -0.049 0.000 1.012 248 L HN 0.746 nan 8.230 nan 0.000 0.461 249 T N -2.713 111.830 114.554 -0.018 0.000 3.266 249 T HA 0.274 4.803 4.350 0.298 0.000 0.278 249 T C 0.053 174.813 174.700 0.099 0.000 1.010 249 T CA -0.357 61.801 62.100 0.096 0.000 0.909 249 T CB -0.051 68.962 68.868 0.241 0.000 1.122 249 T HN -0.093 nan 8.240 nan 0.000 0.536 250 L N 2.654 123.832 121.223 -0.076 0.000 2.456 250 L HA 0.396 4.915 4.340 0.298 0.000 0.272 250 L C 0.352 177.257 176.870 0.058 0.000 1.189 250 L CA 0.253 55.053 54.840 -0.067 0.000 0.846 250 L CB 0.397 42.371 42.059 -0.141 0.000 1.111 250 L HN 0.256 nan 8.230 nan 0.000 0.475 251 R N 3.043 123.612 120.500 0.114 0.000 2.758 251 R HA 0.286 4.805 4.340 0.298 0.000 0.265 251 R C 0.717 177.055 176.300 0.063 0.000 1.016 251 R CA -0.883 55.273 56.100 0.094 0.000 1.040 251 R CB 0.948 31.316 30.300 0.115 0.000 1.152 251 R HN 0.545 nan 8.270 nan 0.000 0.503 252 K N 1.248 121.678 120.400 0.050 0.000 2.152 252 K HA -0.175 4.324 4.320 0.298 0.000 0.206 252 K C 0.864 177.490 176.600 0.043 0.000 1.048 252 K CA 2.060 58.369 56.287 0.037 0.000 0.933 252 K CB 0.051 32.570 32.500 0.032 0.000 0.721 252 K HN 0.663 nan 8.250 nan 0.000 0.447 253 D N -0.136 120.297 120.400 0.056 0.000 2.355 253 D HA -0.085 4.734 4.640 0.298 0.000 0.218 253 D C -0.137 176.214 176.300 0.084 0.000 1.004 253 D CA 0.144 54.178 54.000 0.056 0.000 0.880 253 D CB -0.150 40.675 40.800 0.042 0.000 0.911 253 D HN 0.084 nan 8.370 nan 0.000 0.528 254 D N 1.278 121.747 120.400 0.116 0.000 2.400 254 D HA 0.012 4.831 4.640 0.298 0.000 0.238 254 D C 0.917 177.286 176.300 0.116 0.000 1.157 254 D CA 0.799 54.909 54.000 0.183 0.000 0.889 254 D CB 1.430 42.333 40.800 0.171 0.000 1.199 254 D HN 0.207 nan 8.370 nan 0.000 0.436 255 T N -0.938 113.722 114.554 0.176 0.000 3.296 255 T HA 0.372 4.901 4.350 0.298 0.000 0.285 255 T C 0.410 175.086 174.700 -0.041 0.000 1.014 255 T CA -0.464 61.690 62.100 0.090 0.000 0.920 255 T CB -0.125 68.829 68.868 0.143 0.000 1.143 255 T HN 0.294 nan 8.240 nan 0.000 0.522 256 I N 2.075 122.498 120.570 -0.246 0.000 2.569 256 I HA 0.547 4.896 4.170 0.298 0.000 0.296 256 I C -2.476 173.478 176.117 -0.270 0.000 1.028 256 I CA -2.967 58.086 61.300 -0.411 0.000 1.082 256 I CB 2.406 39.837 38.000 -0.948 0.000 1.264 256 I HN -0.073 nan 8.210 nan 0.000 0.429 257 P HA 0.140 nan 4.420 nan 0.000 0.269 257 P C 0.044 177.233 177.300 -0.185 0.000 1.209 257 P CA -0.174 62.827 63.100 -0.165 0.000 0.776 257 P CB 0.952 32.568 31.700 -0.141 0.000 0.876 258 A N 3.470 126.199 122.820 -0.153 0.000 1.933 258 A HA -0.048 4.451 4.320 0.298 0.000 0.218 258 A C 1.087 178.585 177.584 -0.144 0.000 1.175 258 A CA 1.127 53.069 52.037 -0.158 0.000 0.628 258 A CB -0.679 18.248 19.000 -0.122 0.000 0.814 258 A HN 0.567 nan 8.150 nan 0.000 0.444 259 I N 0.661 121.157 120.570 -0.123 0.000 2.355 259 I HA 0.345 4.694 4.170 0.298 0.000 0.288 259 I C -1.110 174.933 176.117 -0.124 0.000 0.999 259 I CA -0.269 60.965 61.300 -0.109 0.000 1.163 259 I CB 1.545 39.492 38.000 -0.087 0.000 1.316 259 I HN 0.091 nan 8.210 nan 0.000 0.454 260 I N 5.226 125.719 120.570 -0.129 0.000 2.339 260 I HA 0.287 4.636 4.170 0.298 0.000 0.290 260 I C 0.098 176.103 176.117 -0.188 0.000 0.994 260 I CA -0.183 61.012 61.300 -0.175 0.000 1.191 260 I CB 1.793 39.700 38.000 -0.156 0.000 1.343 260 I HN 0.468 nan 8.210 nan 0.000 0.458 261 S N 4.750 120.296 115.700 -0.257 0.000 2.482 261 S HA 0.439 5.088 4.470 0.298 0.000 0.303 261 S C 0.199 174.589 174.600 -0.350 0.000 1.091 261 S CA -0.545 57.534 58.200 -0.202 0.000 1.057 261 S CB 0.797 63.931 63.200 -0.110 0.000 1.031 261 S HN 0.609 nan 8.310 nan 0.000 0.485 262 H N 2.089 121.146 119.070 -0.022 0.000 2.672 262 H HA 0.282 5.016 4.556 0.297 0.000 0.277 262 H C -0.589 174.731 175.328 -0.013 0.000 1.074 262 H CA -0.286 55.752 56.048 -0.016 0.000 1.173 262 H CB 0.351 30.105 29.762 -0.012 0.000 1.558 262 H HN 0.520 nan 8.280 nan 0.000 0.539 263 D N 1.209 121.641 120.400 0.052 0.000 2.312 263 D HA 0.104 4.923 4.640 0.298 0.000 0.248 263 D C 0.865 177.170 176.300 0.009 0.000 1.086 263 D CA -0.133 53.886 54.000 0.031 0.000 0.948 263 D CB 1.553 42.362 40.800 0.016 0.000 1.162 263 D HN 0.075 nan 8.370 nan 0.000 0.446 264 E N 0.000 120.205 120.200 0.009 0.000 2.725 264 E HA 0.000 4.529 4.350 0.298 0.000 0.291 264 E CA 0.000 56.401 56.400 0.001 0.000 0.976 264 E CB 0.000 29.703 29.700 0.005 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440