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 1aq2_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNGLTPQELE AYGISDVHDI VYNPSYDLLY QEELDPSLTG YERGVLTNLG DATA SEQUENCE AVAVDTGIFT GRSPKDKYIV RDDTTRDTFW WADKGKGKND NKPLSPETWQ DATA SEQUENCE HLKGLVTRQL SGKRLFVVDA FCGANPDTRL SVRFITEVAW QAHFVKNMFI DATA SEQUENCE RPSDEELAGF KPDFIVMNGA KCTNPQWKEQ GLNSENFVAF NLTERMQLIG DATA SEQUENCE GTWYGGEMKK GMFSMMNYLL PLKGIASMHC SANVGEKGDV AVFFGLSGTG DATA SEQUENCE KTTLSTDPKR RLIGDDEHGW DDDGVFNFEG GCYAKTIKLS KEAEPEIYNA DATA SEQUENCE IRRDALLENV TVREDGTIDF DDGSKTENTR VSYPIYHIDN IVKPVSKAGH DATA SEQUENCE ATKVIFLTAD AFGVLPPVSR LTADQTQYHF LSGFTAKLAG TXXXITEPTP DATA SEQUENCE TFSACFGAAF LSLHPTQYAE VLVKRMQAAG AQAYLVNTGW NGTGKRISIK DATA SEQUENCE DTRAIIDAIL NGSLDNAETF TLPMFNLAIP TELPGVDTKI LDPRNTYASP DATA SEQUENCE EQWQEKAETL AKLFIDNFDK YTDTPAGAAL VAAGPKL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.478 175.510 -0.053 0.000 1.280 4 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 4 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 5 N N -0.544 118.135 118.700 -0.036 0.000 2.237 5 N HA 0.579 5.292 4.740 -0.046 0.000 0.245 5 N C 1.742 177.223 175.510 -0.049 0.000 1.239 5 N CA 1.976 55.008 53.050 -0.030 0.000 0.842 5 N CB 0.349 38.828 38.487 -0.013 0.000 1.089 5 N HN 2.564 nan 8.380 nan 0.000 0.454 6 G N -0.749 108.017 108.800 -0.056 0.000 4.240 6 G HA2 0.079 4.012 3.960 -0.046 0.000 0.254 6 G HA3 0.079 4.012 3.960 -0.046 0.000 0.254 6 G C 0.135 174.916 174.900 -0.199 0.000 1.712 6 G CA 0.487 45.532 45.100 -0.091 0.000 1.374 6 G HN 1.979 nan 8.290 nan 0.000 0.631 7 L N 1.585 122.680 121.223 -0.213 0.000 4.246 7 L HA 0.216 4.529 4.340 -0.046 0.000 0.247 7 L C 0.478 177.223 176.870 -0.209 0.000 1.111 7 L CA 0.873 55.536 54.840 -0.296 0.000 1.319 7 L CB -0.987 40.683 42.059 -0.649 0.000 1.574 7 L HN 1.367 nan 8.230 nan 0.000 0.687 8 T N -2.077 112.389 114.554 -0.147 0.000 2.816 8 T HA 0.492 4.814 4.350 -0.046 0.000 0.282 8 T C -1.735 172.897 174.700 -0.114 0.000 0.993 8 T CA -1.160 60.872 62.100 -0.113 0.000 0.994 8 T CB 1.084 69.897 68.868 -0.091 0.000 1.025 8 T HN 0.162 nan 8.240 nan 0.000 0.529 9 P HA -0.017 nan 4.420 nan 0.000 0.220 9 P C 1.308 178.546 177.300 -0.103 0.000 1.148 9 P CA 0.748 63.794 63.100 -0.089 0.000 0.803 9 P CB -0.017 31.641 31.700 -0.071 0.000 0.782 10 Q N -0.763 118.977 119.800 -0.101 0.000 2.437 10 Q HA -0.119 4.194 4.340 -0.046 0.000 0.210 10 Q C 1.923 177.834 176.000 -0.148 0.000 0.972 10 Q CA 0.980 56.719 55.803 -0.106 0.000 0.903 10 Q CB -0.541 28.147 28.738 -0.083 0.000 0.967 10 Q HN 0.407 nan 8.270 nan 0.000 0.486 11 E N -0.262 119.832 120.200 -0.177 0.000 2.190 11 E HA 0.007 4.329 4.350 -0.046 0.000 0.191 11 E C 1.267 177.600 176.600 -0.446 0.000 0.978 11 E CA 0.196 56.444 56.400 -0.254 0.000 0.839 11 E CB 0.212 29.792 29.700 -0.199 0.000 0.787 11 E HN 0.323 nan 8.360 nan 0.000 0.473 12 L N 0.787 121.813 121.223 -0.328 0.000 2.313 12 L HA -0.048 4.265 4.340 -0.046 0.000 0.214 12 L C 1.944 178.650 176.870 -0.272 0.000 1.119 12 L CA 0.666 55.309 54.840 -0.327 0.000 0.809 12 L CB -0.186 41.829 42.059 -0.073 0.000 0.933 12 L HN 0.141 nan 8.230 nan 0.000 0.449 13 E N 0.553 120.624 120.200 -0.214 0.000 2.204 13 E HA -0.177 4.145 4.350 -0.046 0.000 0.194 13 E C 2.257 178.769 176.600 -0.148 0.000 0.989 13 E CA 0.950 57.269 56.400 -0.136 0.000 0.824 13 E CB 0.005 29.642 29.700 -0.106 0.000 0.756 13 E HN 0.492 nan 8.360 nan 0.000 0.477 14 A N 0.655 123.317 122.820 -0.265 0.000 1.969 14 A HA -0.160 4.133 4.320 -0.046 0.000 0.218 14 A C 1.430 178.969 177.584 -0.075 0.000 1.169 14 A CA 0.998 52.911 52.037 -0.206 0.000 0.635 14 A CB -0.480 18.346 19.000 -0.290 0.000 0.810 14 A HN 0.229 nan 8.150 nan 0.000 0.445 15 Y N -0.838 119.447 120.300 -0.025 0.000 2.583 15 Y HA 0.308 4.830 4.550 -0.045 0.000 0.293 15 Y C 1.956 177.835 175.900 -0.035 0.000 1.157 15 Y CA -0.084 57.999 58.100 -0.027 0.000 1.315 15 Y CB -0.713 37.727 38.460 -0.034 0.000 1.021 15 Y HN 0.451 nan 8.280 nan 0.000 0.536 16 G N 0.086 108.927 108.800 0.069 0.000 2.159 16 G HA2 -0.249 3.684 3.960 -0.046 0.000 0.227 16 G HA3 -0.249 3.684 3.960 -0.046 0.000 0.227 16 G C 0.053 174.956 174.900 0.005 0.000 0.986 16 G CA -0.117 44.996 45.100 0.021 0.000 0.651 16 G HN 0.265 nan 8.290 nan 0.000 0.523 17 I N 1.737 122.316 120.570 0.016 0.000 2.396 17 I HA 0.513 4.656 4.170 -0.046 0.000 0.292 17 I C 0.454 176.556 176.117 -0.025 0.000 0.999 17 I CA -0.290 61.010 61.300 0.000 0.000 1.310 17 I CB 1.593 39.608 38.000 0.025 0.000 1.404 17 I HN 0.098 nan 8.210 nan 0.000 0.496 18 S N 2.782 118.466 115.700 -0.027 0.000 2.638 18 S HA 0.324 4.767 4.470 -0.046 0.000 0.302 18 S C -0.530 174.051 174.600 -0.032 0.000 1.096 18 S CA -0.626 57.555 58.200 -0.033 0.000 0.953 18 S CB 1.564 64.746 63.200 -0.030 0.000 1.107 18 S HN 0.762 nan 8.310 nan 0.000 0.503 19 D N 0.270 120.649 120.400 -0.034 0.000 2.708 19 D HA -0.118 4.495 4.640 -0.046 0.000 0.236 19 D C -0.592 175.687 176.300 -0.036 0.000 1.146 19 D CA 0.470 54.450 54.000 -0.033 0.000 0.662 19 D CB -1.321 39.463 40.800 -0.027 0.000 1.059 19 D HN 0.223 nan 8.370 nan 0.000 0.428 20 V N -0.033 119.856 119.914 -0.042 0.000 2.415 20 V HA 0.391 4.484 4.120 -0.046 0.000 0.267 20 V C 1.963 178.026 176.094 -0.051 0.000 1.042 20 V CA 0.922 63.194 62.300 -0.047 0.000 1.000 20 V CB 0.239 32.032 31.823 -0.050 0.000 1.015 20 V HN 0.594 nan 8.190 nan 0.000 0.478 21 H N 3.025 122.064 119.070 -0.052 0.000 2.266 21 H HA 0.089 4.617 4.556 -0.046 0.000 0.309 21 H C 0.874 176.165 175.328 -0.061 0.000 1.054 21 H CA 1.257 57.275 56.048 -0.051 0.000 1.328 21 H CB 0.006 29.741 29.762 -0.046 0.000 1.407 21 H HN 0.640 nan 8.280 nan 0.000 0.508 22 D N -0.320 120.033 120.400 -0.078 0.000 2.192 22 D HA 0.437 5.050 4.640 -0.046 0.000 0.246 22 D C -0.969 175.254 176.300 -0.127 0.000 1.042 22 D CA -0.489 53.453 54.000 -0.097 0.000 0.847 22 D CB 0.785 41.519 40.800 -0.109 0.000 1.186 22 D HN 0.463 nan 8.370 nan 0.000 0.461 23 I N 3.543 124.046 120.570 -0.111 0.000 2.410 23 I HA 0.194 4.336 4.170 -0.046 0.000 0.286 23 I C -0.440 175.621 176.117 -0.094 0.000 1.009 23 I CA -1.014 60.223 61.300 -0.106 0.000 1.111 23 I CB 2.008 39.968 38.000 -0.067 0.000 1.262 23 I HN 0.086 nan 8.210 nan 0.000 0.443 24 V N 7.272 127.087 119.914 -0.165 0.000 2.284 24 V HA 0.096 4.189 4.120 -0.046 0.000 0.260 24 V C -0.424 175.711 176.094 0.068 0.000 1.084 24 V CA -0.504 61.733 62.300 -0.106 0.000 0.894 24 V CB -0.062 31.571 31.823 -0.316 0.000 1.119 24 V HN 0.432 nan 8.190 nan 0.000 0.484 25 Y N 5.269 125.539 120.300 -0.049 0.000 2.365 25 Y HA 0.311 4.834 4.550 -0.046 0.000 0.340 25 Y C 1.036 176.915 175.900 -0.036 0.000 1.016 25 Y CA -0.873 57.204 58.100 -0.038 0.000 1.196 25 Y CB 0.291 38.721 38.460 -0.050 0.000 1.167 25 Y HN 0.744 nan 8.280 nan 0.000 0.509 26 N N 5.337 123.766 118.700 -0.451 0.000 2.667 26 N HA -0.159 4.554 4.740 -0.046 0.000 0.263 26 N C -2.698 172.673 175.510 -0.231 0.000 1.038 26 N CA 0.669 53.440 53.050 -0.465 0.000 0.749 26 N CB -0.797 37.238 38.487 -0.754 0.000 0.892 26 N HN 0.499 nan 8.380 nan 0.000 0.546 27 P HA 0.027 nan 4.420 nan 0.000 0.268 27 P C 0.413 177.629 177.300 -0.140 0.000 1.205 27 P CA -0.002 63.063 63.100 -0.058 0.000 0.771 27 P CB 0.639 32.368 31.700 0.048 0.000 0.858 28 S N 2.290 117.938 115.700 -0.088 0.000 2.617 28 S HA 0.094 4.537 4.470 -0.046 0.000 0.259 28 S C 1.001 175.532 174.600 -0.114 0.000 1.301 28 S CA -0.161 57.987 58.200 -0.086 0.000 0.984 28 S CB -0.038 63.165 63.200 0.005 0.000 0.954 28 S HN 0.358 nan 8.310 nan 0.000 0.572 29 Y N 0.483 120.779 120.300 -0.005 0.000 2.293 29 Y HA -0.043 4.480 4.550 -0.046 0.000 0.291 29 Y C 2.249 178.145 175.900 -0.007 0.000 1.137 29 Y CA 1.517 59.598 58.100 -0.031 0.000 1.202 29 Y CB -0.337 38.137 38.460 0.023 0.000 0.990 29 Y HN 0.638 nan 8.280 nan 0.000 0.537 30 D N -0.182 120.309 120.400 0.152 0.000 2.149 30 D HA -0.160 4.452 4.640 -0.046 0.000 0.201 30 D C 2.281 178.670 176.300 0.149 0.000 0.972 30 D CA 0.822 54.896 54.000 0.124 0.000 0.835 30 D CB -0.422 40.423 40.800 0.075 0.000 0.966 30 D HN 0.326 nan 8.370 nan 0.000 0.476 31 L N 0.422 121.703 121.223 0.096 0.000 1.994 31 L HA -0.189 4.123 4.340 -0.046 0.000 0.208 31 L C 2.164 179.095 176.870 0.102 0.000 1.071 31 L CA 0.888 55.784 54.840 0.095 0.000 0.745 31 L CB -0.105 41.995 42.059 0.069 0.000 0.892 31 L HN -0.019 nan 8.230 nan 0.000 0.431 32 L N -0.764 120.482 121.223 0.038 0.000 2.079 32 L HA -0.278 4.035 4.340 -0.046 0.000 0.210 32 L C 2.335 179.229 176.870 0.039 0.000 1.081 32 L CA 1.791 56.611 54.840 -0.033 0.000 0.752 32 L CB -1.410 40.501 42.059 -0.247 0.000 0.896 32 L HN 0.370 nan 8.230 nan 0.000 0.433 33 Y N 0.968 121.253 120.300 -0.025 0.000 2.145 33 Y HA -0.318 4.204 4.550 -0.046 0.000 0.286 33 Y C 2.724 178.654 175.900 0.050 0.000 1.145 33 Y CA 2.245 60.361 58.100 0.027 0.000 1.148 33 Y CB -0.201 38.288 38.460 0.048 0.000 0.981 33 Y HN 0.503 nan 8.280 nan 0.000 0.507 34 Q N -0.767 119.122 119.800 0.149 0.000 2.230 34 Q HA -0.136 4.176 4.340 -0.046 0.000 0.202 34 Q C 1.715 177.734 176.000 0.031 0.000 0.963 34 Q CA 1.437 57.275 55.803 0.059 0.000 0.866 34 Q CB -0.363 28.449 28.738 0.123 0.000 0.931 34 Q HN 0.413 nan 8.270 nan 0.000 0.452 35 E N 1.641 121.882 120.200 0.069 0.000 2.077 35 E HA -0.178 4.144 4.350 -0.046 0.000 0.193 35 E C 1.774 178.416 176.600 0.069 0.000 0.989 35 E CA 1.436 57.897 56.400 0.100 0.000 0.800 35 E CB 0.036 29.826 29.700 0.150 0.000 0.746 35 E HN 0.632 nan 8.360 nan 0.000 0.452 36 E N 0.065 120.284 120.200 0.032 0.000 2.208 36 E HA -0.091 4.231 4.350 -0.046 0.000 0.193 36 E C 1.421 178.018 176.600 -0.005 0.000 0.988 36 E CA 0.315 56.745 56.400 0.050 0.000 0.828 36 E CB 0.170 29.915 29.700 0.074 0.000 0.763 36 E HN 0.021 nan 8.360 nan 0.000 0.478 37 L N 1.109 122.279 121.223 -0.088 0.000 2.592 37 L HA 0.074 4.387 4.340 -0.046 0.000 0.227 37 L C 0.283 177.128 176.870 -0.041 0.000 1.127 37 L CA 0.352 55.127 54.840 -0.108 0.000 0.884 37 L CB -0.310 41.602 42.059 -0.244 0.000 1.065 37 L HN -0.027 nan 8.230 nan 0.000 0.457 38 D N 0.758 121.157 120.400 -0.002 0.000 2.502 38 D HA -0.054 4.558 4.640 -0.046 0.000 0.249 38 D C -1.492 174.820 176.300 0.021 0.000 1.188 38 D CA -1.051 52.962 54.000 0.022 0.000 0.890 38 D CB 1.353 42.183 40.800 0.051 0.000 1.140 38 D HN 0.051 nan 8.370 nan 0.000 0.505 39 P HA -0.087 nan 4.420 nan 0.000 0.221 39 P C 1.189 178.500 177.300 0.017 0.000 1.145 39 P CA 0.687 63.793 63.100 0.011 0.000 0.795 39 P CB 0.307 32.012 31.700 0.009 0.000 0.775 40 S N -0.410 115.305 115.700 0.026 0.000 2.356 40 S HA -0.071 4.371 4.470 -0.046 0.000 0.223 40 S C 0.932 175.553 174.600 0.035 0.000 1.032 40 S CA 0.487 58.704 58.200 0.029 0.000 1.005 40 S CB -0.989 62.232 63.200 0.036 0.000 0.867 40 S HN 0.133 nan 8.310 nan 0.000 0.449 41 L N 2.820 124.072 121.223 0.049 0.000 2.628 41 L HA -0.029 4.284 4.340 -0.046 0.000 0.292 41 L C 0.635 177.530 176.870 0.043 0.000 1.250 41 L CA 0.051 54.930 54.840 0.065 0.000 0.892 41 L CB -0.366 41.747 42.059 0.090 0.000 1.138 41 L HN 0.352 nan 8.230 nan 0.000 0.502 42 T N -0.072 114.507 114.554 0.042 0.000 2.916 42 T HA 0.756 5.079 4.350 -0.046 0.000 0.292 42 T C 0.356 175.039 174.700 -0.029 0.000 1.055 42 T CA -0.148 61.951 62.100 -0.001 0.000 1.009 42 T CB 2.070 70.932 68.868 -0.009 0.000 1.118 42 T HN 1.058 nan 8.240 nan 0.000 0.497 43 G N 0.872 109.596 108.800 -0.126 0.000 2.552 43 G HA2 -0.287 3.646 3.960 -0.046 0.000 0.265 43 G HA3 -0.287 3.646 3.960 -0.046 0.000 0.265 43 G C 0.210 174.950 174.900 -0.266 0.000 1.234 43 G CA 0.520 45.432 45.100 -0.314 0.000 0.944 43 G HN 0.864 nan 8.290 nan 0.000 0.568 44 Y N 1.477 121.656 120.300 -0.202 0.000 2.574 44 Y HA 0.117 4.640 4.550 -0.045 0.000 0.294 44 Y C 2.820 178.821 175.900 0.169 0.000 1.142 44 Y CA 1.632 59.582 58.100 -0.250 0.000 1.314 44 Y CB -0.248 37.679 38.460 -0.888 0.000 0.991 44 Y HN 0.627 nan 8.280 nan 0.000 0.555 45 E N 0.259 120.685 120.200 0.376 0.000 2.285 45 E HA -0.095 4.228 4.350 -0.046 0.000 0.194 45 E C 0.973 177.803 176.600 0.384 0.000 0.997 45 E CA -0.035 56.675 56.400 0.517 0.000 0.845 45 E CB 0.063 29.980 29.700 0.361 0.000 0.782 45 E HN 0.218 nan 8.360 nan 0.000 0.491 46 R N 1.037 121.664 120.500 0.212 0.000 2.401 46 R HA 0.159 4.472 4.340 -0.046 0.000 0.299 46 R C -0.171 176.178 176.300 0.082 0.000 1.064 46 R CA 0.014 56.185 56.100 0.118 0.000 1.000 46 R CB 0.582 30.909 30.300 0.045 0.000 0.973 46 R HN -0.017 nan 8.270 nan 0.000 0.438 47 G N 2.358 111.195 108.800 0.062 0.000 2.471 47 G HA2 0.519 4.451 3.960 -0.046 0.000 0.332 47 G HA3 0.519 4.451 3.960 -0.046 0.000 0.332 47 G C -0.872 174.015 174.900 -0.022 0.000 1.176 47 G CA -0.570 44.533 45.100 0.006 0.000 0.949 47 G HN 0.584 nan 8.290 nan 0.000 0.488 48 V N -0.974 118.917 119.914 -0.039 0.000 2.914 48 V HA 0.794 4.886 4.120 -0.046 0.000 0.314 48 V C -0.773 175.299 176.094 -0.036 0.000 1.084 48 V CA -1.309 60.967 62.300 -0.040 0.000 0.963 48 V CB 1.694 33.492 31.823 -0.040 0.000 1.025 48 V HN 0.690 nan 8.190 nan 0.000 0.432 49 L N 3.904 125.109 121.223 -0.030 0.000 2.292 49 L HA 0.781 5.093 4.340 -0.046 0.000 0.284 49 L C 0.601 177.471 176.870 0.001 0.000 1.065 49 L CA 0.717 55.555 54.840 -0.003 0.000 0.806 49 L CB 1.452 43.516 42.059 0.008 0.000 1.175 49 L HN 1.180 nan 8.230 nan 0.000 0.431 50 T N 0.494 115.054 114.554 0.010 0.000 2.936 50 T HA 0.275 4.597 4.350 -0.046 0.000 0.282 50 T C 1.075 175.782 174.700 0.011 0.000 1.003 50 T CA -0.326 61.768 62.100 -0.011 0.000 1.005 50 T CB 0.768 69.613 68.868 -0.039 0.000 1.097 50 T HN 0.674 nan 8.240 nan 0.000 0.532 51 N N 0.798 119.498 118.700 0.001 0.000 2.573 51 N HA -0.079 4.634 4.740 -0.046 0.000 0.187 51 N C 1.178 176.706 175.510 0.029 0.000 1.107 51 N CA 0.575 53.636 53.050 0.018 0.000 0.918 51 N CB -0.430 38.068 38.487 0.017 0.000 0.966 51 N HN 0.694 nan 8.380 nan 0.000 0.448 52 L N -0.885 120.351 121.223 0.021 0.000 2.607 52 L HA 0.285 4.598 4.340 -0.046 0.000 0.228 52 L C 1.367 178.256 176.870 0.031 0.000 1.123 52 L CA 0.348 55.199 54.840 0.018 0.000 0.890 52 L CB -0.240 41.809 42.059 -0.017 0.000 1.103 52 L HN 0.309 nan 8.230 nan 0.000 0.468 53 G N 0.558 109.392 108.800 0.056 0.000 2.179 53 G HA2 -0.277 3.655 3.960 -0.046 0.000 0.260 53 G HA3 -0.277 3.655 3.960 -0.046 0.000 0.260 53 G C 0.328 175.314 174.900 0.144 0.000 0.977 53 G CA 0.165 45.321 45.100 0.094 0.000 0.641 53 G HN 0.512 nan 8.290 nan 0.000 0.533 54 A N -0.276 122.610 122.820 0.110 0.000 2.312 54 A HA 0.871 5.164 4.320 -0.046 0.000 0.328 54 A C 0.518 178.171 177.584 0.115 0.000 1.158 54 A CA 0.118 52.237 52.037 0.136 0.000 0.821 54 A CB 1.483 20.539 19.000 0.094 0.000 1.170 54 A HN 1.815 nan 8.150 nan 0.000 0.490 55 V N -0.245 119.755 119.914 0.143 0.000 2.509 55 V HA 0.802 4.894 4.120 -0.046 0.000 0.284 55 V C 0.288 176.395 176.094 0.023 0.000 1.047 55 V CA -0.215 62.129 62.300 0.073 0.000 0.952 55 V CB 0.737 32.607 31.823 0.078 0.000 0.988 55 V HN 1.460 nan 8.190 nan 0.000 0.469 56 A N 4.951 127.753 122.820 -0.031 0.000 2.330 56 A HA 0.909 5.202 4.320 -0.046 0.000 0.327 56 A C -0.194 177.308 177.584 -0.137 0.000 1.155 56 A CA -0.145 51.843 52.037 -0.082 0.000 0.803 56 A CB 1.572 20.521 19.000 -0.084 0.000 1.208 56 A HN 2.195 nan 8.150 nan 0.000 0.477 57 V N -0.844 118.920 119.914 -0.250 0.000 3.113 57 V HA 0.801 4.893 4.120 -0.046 0.000 0.316 57 V C -1.046 174.836 176.094 -0.354 0.000 1.125 57 V CA -0.952 61.116 62.300 -0.388 0.000 1.026 57 V CB 2.000 33.284 31.823 -0.899 0.000 1.080 57 V HN 0.671 nan 8.190 nan 0.000 0.444 58 D N 0.938 121.166 120.400 -0.287 0.000 2.308 58 D HA 0.527 5.139 4.640 -0.046 0.000 0.242 58 D C 0.978 177.130 176.300 -0.247 0.000 1.059 58 D CA 0.319 54.210 54.000 -0.182 0.000 0.830 58 D CB 2.057 42.854 40.800 -0.005 0.000 1.161 58 D HN 0.966 nan 8.370 nan 0.000 0.494 59 T N -0.044 114.384 114.554 -0.210 0.000 3.148 59 T HA 0.417 4.739 4.350 -0.046 0.000 0.253 59 T C 1.111 175.669 174.700 -0.236 0.000 1.134 59 T CA 0.323 62.406 62.100 -0.028 0.000 1.051 59 T CB -0.219 68.761 68.868 0.187 0.000 0.959 59 T HN 0.593 nan 8.240 nan 0.000 0.525 60 G N 1.502 109.861 108.800 -0.735 0.000 2.481 60 G HA2 -0.201 3.732 3.960 -0.046 0.000 0.230 60 G HA3 -0.201 3.732 3.960 -0.046 0.000 0.230 60 G C 0.249 174.824 174.900 -0.542 0.000 1.210 60 G CA -0.222 44.057 45.100 -1.368 0.000 0.936 60 G HN 0.248 nan 8.290 nan 0.000 0.583 61 I N 0.850 121.194 120.570 -0.377 0.000 2.252 61 I HA 0.197 4.340 4.170 -0.046 0.000 0.245 61 I C 1.366 177.313 176.117 -0.283 0.000 1.102 61 I CA 0.987 62.129 61.300 -0.262 0.000 1.385 61 I CB -0.389 37.451 38.000 -0.266 0.000 1.064 61 I HN 0.256 nan 8.210 nan 0.000 0.414 62 F N 0.095 119.990 119.950 -0.092 0.000 2.413 62 F HA 0.197 4.696 4.527 -0.046 0.000 0.359 62 F C 1.411 177.162 175.800 -0.081 0.000 1.122 62 F CA 0.016 57.976 58.000 -0.067 0.000 1.160 62 F CB 0.604 39.609 39.000 0.008 0.000 1.146 62 F HN -0.268 nan 8.300 nan 0.000 0.514 63 T N 2.125 116.657 114.554 -0.038 0.000 3.248 63 T HA 0.547 4.870 4.350 -0.046 0.000 0.271 63 T C 0.158 174.591 174.700 -0.445 0.000 1.005 63 T CA 0.153 62.196 62.100 -0.095 0.000 0.902 63 T CB -0.799 68.035 68.868 -0.057 0.000 1.102 63 T HN 0.848 nan 8.240 nan 0.000 0.548 64 G N 0.366 108.662 108.800 -0.840 0.000 2.451 64 G HA2 0.454 4.387 3.960 -0.046 0.000 0.292 64 G HA3 0.454 4.387 3.960 -0.046 0.000 0.292 64 G C -1.341 173.173 174.900 -0.642 0.000 1.427 64 G CA -1.078 43.407 45.100 -1.025 0.000 0.792 64 G HN 0.286 nan 8.290 nan 0.000 0.498 65 R N -0.587 119.772 120.500 -0.236 0.000 2.827 65 R HA 0.451 4.764 4.340 -0.046 0.000 0.269 65 R C -0.011 176.332 176.300 0.071 0.000 1.048 65 R CA 0.347 56.484 56.100 0.061 0.000 1.173 65 R CB 0.803 31.227 30.300 0.206 0.000 1.070 65 R HN 0.348 nan 8.270 nan 0.000 0.498 66 S N 1.725 117.476 115.700 0.085 0.000 2.259 66 S HA 0.245 4.687 4.470 -0.046 0.000 0.181 66 S C -1.748 172.890 174.600 0.063 0.000 1.589 66 S CA -1.569 56.690 58.200 0.097 0.000 1.234 66 S CB 0.862 64.118 63.200 0.094 0.000 1.119 66 S HN 0.464 nan 8.310 nan 0.000 0.458 67 P HA -0.100 nan 4.420 nan 0.000 0.220 67 P C 0.811 178.091 177.300 -0.034 0.000 1.148 67 P CA 0.905 64.013 63.100 0.013 0.000 0.803 67 P CB 0.195 31.888 31.700 -0.011 0.000 0.782 68 K N -0.442 119.949 120.400 -0.015 0.000 2.362 68 K HA -0.058 4.234 4.320 -0.046 0.000 0.200 68 K C 1.081 177.644 176.600 -0.060 0.000 1.046 68 K CA 0.902 57.167 56.287 -0.036 0.000 0.952 68 K CB -0.144 32.364 32.500 0.014 0.000 0.753 68 K HN 0.126 nan 8.250 nan 0.000 0.466 69 D N 0.423 120.815 120.400 -0.013 0.000 2.363 69 D HA -0.012 4.600 4.640 -0.046 0.000 0.214 69 D C -0.201 176.134 176.300 0.057 0.000 1.093 69 D CA 0.203 54.256 54.000 0.088 0.000 0.837 69 D CB 0.411 41.277 40.800 0.111 0.000 0.948 69 D HN 0.057 nan 8.370 nan 0.000 0.507 70 K N 0.845 121.171 120.400 -0.124 0.000 2.258 70 K HA 0.252 4.544 4.320 -0.046 0.000 0.284 70 K C -1.269 175.178 176.600 -0.255 0.000 1.051 70 K CA -0.185 56.108 56.287 0.011 0.000 0.923 70 K CB 0.558 33.119 32.500 0.101 0.000 1.046 70 K HN -0.221 nan 8.250 nan 0.000 0.474 71 Y N 3.022 123.501 120.300 0.299 0.000 2.524 71 Y HA 0.456 4.979 4.550 -0.045 0.000 0.347 71 Y C -0.724 175.369 175.900 0.321 0.000 1.005 71 Y CA -1.053 57.205 58.100 0.263 0.000 1.025 71 Y CB 1.594 40.188 38.460 0.223 0.000 1.275 71 Y HN 0.350 nan 8.280 nan 0.000 0.460 72 I N 1.885 122.678 120.570 0.371 0.000 2.466 72 I HA 0.346 4.488 4.170 -0.046 0.000 0.289 72 I C -0.757 175.492 176.117 0.219 0.000 1.026 72 I CA -0.703 60.705 61.300 0.180 0.000 1.078 72 I CB 1.820 39.602 38.000 -0.362 0.000 1.249 72 I HN 0.272 nan 8.210 nan 0.000 0.429 73 V N 6.187 126.151 119.914 0.083 0.000 2.540 73 V HA 0.081 4.173 4.120 -0.046 0.000 0.297 73 V C 0.761 176.885 176.094 0.051 0.000 1.024 73 V CA -0.106 62.199 62.300 0.009 0.000 1.105 73 V CB 0.250 31.951 31.823 -0.203 0.000 0.938 73 V HN 0.643 nan 8.190 nan 0.000 0.482 74 R N 4.158 124.634 120.500 -0.040 0.000 2.204 74 R HA 0.412 4.724 4.340 -0.046 0.000 0.341 74 R C -0.728 175.533 176.300 -0.065 0.000 1.035 74 R CA -0.381 55.651 56.100 -0.113 0.000 0.887 74 R CB 0.456 30.413 30.300 -0.570 0.000 1.114 74 R HN 1.003 nan 8.270 nan 0.000 0.473 75 D N 1.172 121.580 120.400 0.013 0.000 2.904 75 D HA 0.164 4.776 4.640 -0.046 0.000 0.290 75 D C -0.183 176.147 176.300 0.049 0.000 1.180 75 D CA -0.644 53.357 54.000 0.001 0.000 1.065 75 D CB 0.277 41.059 40.800 -0.029 0.000 1.386 75 D HN 0.145 nan 8.370 nan 0.000 0.599 76 D N -1.356 119.068 120.400 0.040 0.000 2.371 76 D HA 0.018 4.631 4.640 -0.046 0.000 0.221 76 D C 1.141 177.498 176.300 0.094 0.000 0.986 76 D CA 0.981 55.018 54.000 0.062 0.000 0.899 76 D CB -0.059 40.766 40.800 0.042 0.000 0.902 76 D HN 0.348 nan 8.370 nan 0.000 0.530 77 T N -1.260 113.355 114.554 0.101 0.000 3.010 77 T HA -0.036 4.286 4.350 -0.046 0.000 0.252 77 T C 1.976 176.808 174.700 0.220 0.000 1.047 77 T CA 1.368 63.551 62.100 0.138 0.000 1.140 77 T CB 0.145 69.075 68.868 0.104 0.000 0.885 77 T HN 0.275 nan 8.240 nan 0.000 0.464 78 T N -0.149 114.541 114.554 0.227 0.000 3.037 78 T HA 0.227 4.550 4.350 -0.046 0.000 0.251 78 T C 1.817 176.835 174.700 0.531 0.000 1.079 78 T CA -0.061 62.242 62.100 0.338 0.000 1.067 78 T CB 0.138 69.099 68.868 0.156 0.000 0.948 78 T HN 0.150 nan 8.240 nan 0.000 0.496 79 R N 1.684 122.451 120.500 0.444 0.000 2.115 79 R HA -0.154 4.159 4.340 -0.046 0.000 0.239 79 R C 1.113 177.724 176.300 0.520 0.000 1.133 79 R CA 2.320 58.706 56.100 0.476 0.000 0.935 79 R CB -0.416 30.003 30.300 0.198 0.000 0.853 79 R HN 0.280 nan 8.270 nan 0.000 0.433 80 D N -1.175 119.423 120.400 0.331 0.000 2.340 80 D HA -0.019 4.594 4.640 -0.046 0.000 0.220 80 D C 1.146 177.594 176.300 0.246 0.000 1.039 80 D CA 1.117 55.274 54.000 0.262 0.000 0.866 80 D CB 0.804 41.704 40.800 0.167 0.000 0.913 80 D HN 0.523 nan 8.370 nan 0.000 0.523 81 T N -3.181 111.555 114.554 0.303 0.000 2.987 81 T HA 0.124 4.446 4.350 -0.046 0.000 0.248 81 T C 0.741 175.568 174.700 0.211 0.000 0.997 81 T CA -0.409 61.831 62.100 0.233 0.000 1.013 81 T CB -0.080 68.941 68.868 0.256 0.000 1.077 81 T HN -0.161 nan 8.240 nan 0.000 0.483 82 F N 1.670 121.645 119.950 0.041 0.000 2.496 82 F HA 0.394 4.894 4.527 -0.045 0.000 0.344 82 F C 0.105 175.716 175.800 -0.315 0.000 1.155 82 F CA -1.125 56.681 58.000 -0.324 0.000 1.302 82 F CB 0.534 38.859 39.000 -1.124 0.000 1.159 82 F HN 0.272 nan 8.300 nan 0.000 0.595 83 W N 7.090 128.183 121.300 -0.344 0.000 2.085 83 W HA 0.295 4.928 4.660 -0.044 0.000 0.392 83 W C -1.327 175.178 176.519 -0.024 0.000 0.862 83 W CA -1.801 55.485 57.345 -0.100 0.000 1.542 83 W CB -0.482 28.944 29.460 -0.058 0.000 1.672 83 W HN 0.374 nan 8.180 nan 0.000 0.309 84 W N 3.690 125.084 121.300 0.158 0.000 2.190 84 W HA 0.330 4.963 4.660 -0.045 0.000 0.330 84 W C 1.451 177.851 176.519 -0.198 0.000 1.299 84 W CA 0.037 57.387 57.345 0.008 0.000 1.215 84 W CB 0.625 30.123 29.460 0.063 0.000 1.147 84 W HN 0.486 nan 8.180 nan 0.000 0.563 85 A N 1.854 124.723 122.820 0.082 0.000 2.067 85 A HA -0.189 4.104 4.320 -0.046 0.000 0.219 85 A C 1.552 179.130 177.584 -0.009 0.000 1.158 85 A CA 1.687 53.672 52.037 -0.087 0.000 0.661 85 A CB -0.475 18.478 19.000 -0.079 0.000 0.801 85 A HN 0.721 nan 8.150 nan 0.000 0.452 86 D N -1.526 118.918 120.400 0.073 0.000 2.363 86 D HA 0.163 4.776 4.640 -0.046 0.000 0.214 86 D C 0.282 176.620 176.300 0.063 0.000 1.093 86 D CA 0.014 54.039 54.000 0.042 0.000 0.837 86 D CB 0.103 40.911 40.800 0.013 0.000 0.948 86 D HN 0.023 nan 8.370 nan 0.000 0.507 87 K N -0.018 120.454 120.400 0.121 0.000 2.148 87 K HA 0.551 4.843 4.320 -0.046 0.000 0.239 87 K C 1.541 178.211 176.600 0.118 0.000 1.018 87 K CA -0.198 56.178 56.287 0.147 0.000 0.923 87 K CB 0.741 33.402 32.500 0.268 0.000 1.117 87 K HN -0.073 nan 8.250 nan 0.000 0.477 88 G N 0.592 109.461 108.800 0.116 0.000 2.462 88 G HA2 -0.204 3.729 3.960 -0.046 0.000 0.220 88 G HA3 -0.204 3.729 3.960 -0.046 0.000 0.220 88 G C -0.084 174.893 174.900 0.129 0.000 1.121 88 G CA 1.088 46.243 45.100 0.092 0.000 0.758 88 G HN 0.367 nan 8.290 nan 0.000 0.559 89 K N 0.421 120.955 120.400 0.222 0.000 2.138 89 K HA 0.488 4.780 4.320 -0.046 0.000 0.251 89 K C 1.197 178.048 176.600 0.419 0.000 1.015 89 K CA 0.120 56.651 56.287 0.407 0.000 0.917 89 K CB 0.083 33.008 32.500 0.710 0.000 1.021 89 K HN 0.106 nan 8.250 nan 0.000 0.485 90 G N 0.857 110.018 108.800 0.603 0.000 3.365 90 G HA2 -0.234 3.698 3.960 -0.046 0.000 0.238 90 G HA3 -0.234 3.698 3.960 -0.046 0.000 0.238 90 G C -0.498 174.450 174.900 0.080 0.000 1.264 90 G CA -0.221 45.131 45.100 0.421 0.000 0.876 90 G HN 0.584 nan 8.290 nan 0.000 0.610 91 K N 0.884 121.293 120.400 0.016 0.000 2.378 91 K HA 0.182 4.474 4.320 -0.046 0.000 0.288 91 K C 0.337 176.788 176.600 -0.248 0.000 1.057 91 K CA 0.019 56.238 56.287 -0.114 0.000 0.971 91 K CB -0.121 32.346 32.500 -0.056 0.000 0.975 91 K HN 0.777 nan 8.250 nan 0.000 0.475 92 N N 1.532 119.982 118.700 -0.417 0.000 3.204 92 N HA 0.229 4.941 4.740 -0.046 0.000 0.285 92 N C -0.986 174.345 175.510 -0.298 0.000 1.536 92 N CA -0.850 51.909 53.050 -0.485 0.000 0.832 92 N CB 0.950 38.779 38.487 -1.097 0.000 1.645 92 N HN 0.240 nan 8.380 nan 0.000 0.586 93 D N -1.189 119.068 120.400 -0.238 0.000 2.363 93 D HA 0.093 4.706 4.640 -0.046 0.000 0.214 93 D C -0.615 175.614 176.300 -0.118 0.000 1.093 93 D CA 0.145 54.052 54.000 -0.155 0.000 0.837 93 D CB -0.503 40.227 40.800 -0.116 0.000 0.948 93 D HN 0.508 nan 8.370 nan 0.000 0.507 94 N N 1.617 120.247 118.700 -0.116 0.000 3.050 94 N HA 0.039 4.751 4.740 -0.046 0.000 0.289 94 N C -0.260 175.341 175.510 0.152 0.000 1.209 94 N CA 0.061 53.112 53.050 0.002 0.000 1.154 94 N CB 0.332 38.825 38.487 0.008 0.000 1.444 94 N HN -0.097 nan 8.380 nan 0.000 0.529 95 K N 2.333 122.781 120.400 0.081 0.000 2.322 95 K HA 0.165 4.457 4.320 -0.046 0.000 0.283 95 K C -2.150 174.654 176.600 0.340 0.000 1.042 95 K CA -1.508 54.865 56.287 0.144 0.000 0.958 95 K CB 0.557 33.009 32.500 -0.080 0.000 0.984 95 K HN 0.207 nan 8.250 nan 0.000 0.473 96 P HA 0.074 nan 4.420 nan 0.000 0.271 96 P C -1.061 176.313 177.300 0.124 0.000 1.218 96 P CA -0.405 62.696 63.100 0.002 0.000 0.780 96 P CB 0.798 32.242 31.700 -0.426 0.000 0.901 97 L N 2.094 123.361 121.223 0.073 0.000 2.431 97 L HA 0.395 4.707 4.340 -0.046 0.000 0.266 97 L C -0.214 176.661 176.870 0.009 0.000 0.978 97 L CA -0.426 54.457 54.840 0.072 0.000 0.822 97 L CB 2.020 44.175 42.059 0.161 0.000 1.310 97 L HN 0.469 nan 8.230 nan 0.000 0.409 98 S N 3.353 119.051 115.700 -0.003 0.000 2.592 98 S HA 0.473 4.916 4.470 -0.046 0.000 0.271 98 S C -2.104 172.527 174.600 0.051 0.000 1.326 98 S CA -0.851 57.345 58.200 -0.007 0.000 1.024 98 S CB 0.908 64.098 63.200 -0.017 0.000 0.921 98 S HN 0.622 nan 8.310 nan 0.000 0.527 99 P HA -0.061 nan 4.420 nan 0.000 0.218 99 P C 0.997 178.395 177.300 0.163 0.000 1.149 99 P CA 1.070 64.224 63.100 0.089 0.000 0.817 99 P CB 0.059 31.775 31.700 0.027 0.000 0.785 100 E N -1.114 119.136 120.200 0.084 0.000 2.051 100 E HA -0.126 4.197 4.350 -0.046 0.000 0.192 100 E C 1.956 178.597 176.600 0.069 0.000 0.991 100 E CA 1.670 58.108 56.400 0.063 0.000 0.799 100 E CB -1.475 28.235 29.700 0.016 0.000 0.748 100 E HN 0.183 nan 8.360 nan 0.000 0.449 101 T N 0.852 115.436 114.554 0.051 0.000 2.915 101 T HA -0.147 4.175 4.350 -0.046 0.000 0.269 101 T C 1.233 175.960 174.700 0.045 0.000 1.071 101 T CA 0.906 63.022 62.100 0.025 0.000 1.132 101 T CB -0.278 68.569 68.868 -0.034 0.000 0.878 101 T HN 0.396 nan 8.240 nan 0.000 0.479 102 W N 2.205 123.466 121.300 -0.066 0.000 2.354 102 W HA -0.171 4.462 4.660 -0.046 0.000 0.315 102 W C 1.772 178.243 176.519 -0.079 0.000 1.206 102 W CA 1.137 58.435 57.345 -0.077 0.000 1.290 102 W CB -0.445 28.988 29.460 -0.046 0.000 1.152 102 W HN 0.312 nan 8.180 nan 0.000 0.489 103 Q N -0.673 119.113 119.800 -0.024 0.000 2.181 103 Q HA -0.320 3.992 4.340 -0.046 0.000 0.205 103 Q C 2.075 177.959 176.000 -0.193 0.000 0.980 103 Q CA 2.199 57.926 55.803 -0.126 0.000 0.862 103 Q CB -0.652 28.117 28.738 0.051 0.000 0.905 103 Q HN 0.491 nan 8.270 nan 0.000 0.429 104 H N 0.732 119.677 119.070 -0.208 0.000 2.326 104 H HA -0.036 4.492 4.556 -0.046 0.000 0.301 104 H C 1.805 176.944 175.328 -0.315 0.000 1.081 104 H CA 1.388 57.310 56.048 -0.210 0.000 1.334 104 H CB -0.174 29.486 29.762 -0.171 0.000 1.385 104 H HN 0.107 nan 8.280 nan 0.000 0.504 105 L N 0.193 121.050 121.223 -0.610 0.000 2.083 105 L HA -0.143 4.170 4.340 -0.046 0.000 0.209 105 L C 2.675 179.140 176.870 -0.676 0.000 1.083 105 L CA 1.640 55.983 54.840 -0.829 0.000 0.752 105 L CB -0.414 41.101 42.059 -0.907 0.000 0.899 105 L HN 0.310 nan 8.230 nan 0.000 0.433 106 K N 0.357 120.321 120.400 -0.727 0.000 2.097 106 K HA -0.131 4.162 4.320 -0.046 0.000 0.205 106 K C 2.053 178.437 176.600 -0.360 0.000 1.050 106 K CA 1.285 57.204 56.287 -0.613 0.000 0.938 106 K CB -0.220 31.851 32.500 -0.716 0.000 0.718 106 K HN 0.317 nan 8.250 nan 0.000 0.442 107 G N 1.213 109.810 108.800 -0.339 0.000 2.422 107 G HA2 -0.200 3.733 3.960 -0.046 0.000 0.218 107 G HA3 -0.200 3.733 3.960 -0.046 0.000 0.218 107 G C 1.449 176.219 174.900 -0.217 0.000 1.146 107 G CA 0.543 45.504 45.100 -0.232 0.000 0.769 107 G HN 0.197 nan 8.290 nan 0.000 0.547 108 L N 0.201 121.246 121.223 -0.296 0.000 2.093 108 L HA -0.057 4.256 4.340 -0.046 0.000 0.208 108 L C 2.927 179.739 176.870 -0.097 0.000 1.085 108 L CA 0.402 55.127 54.840 -0.191 0.000 0.755 108 L CB -0.442 41.487 42.059 -0.216 0.000 0.904 108 L HN 0.101 nan 8.230 nan 0.000 0.435 109 V N -0.266 119.584 119.914 -0.107 0.000 2.283 109 V HA -0.238 3.855 4.120 -0.046 0.000 0.243 109 V C 2.762 178.804 176.094 -0.087 0.000 1.039 109 V CA 2.245 64.499 62.300 -0.077 0.000 1.016 109 V CB -1.059 30.713 31.823 -0.085 0.000 0.650 109 V HN 0.628 nan 8.190 nan 0.000 0.449 110 T N -0.569 113.926 114.554 -0.099 0.000 2.759 110 T HA -0.318 4.004 4.350 -0.046 0.000 0.269 110 T C 1.955 176.623 174.700 -0.054 0.000 1.042 110 T CA 1.898 63.959 62.100 -0.065 0.000 1.140 110 T CB -0.435 68.398 68.868 -0.057 0.000 0.864 110 T HN 0.409 nan 8.240 nan 0.000 0.455 111 R N 0.804 121.266 120.500 -0.063 0.000 2.075 111 R HA -0.103 4.210 4.340 -0.046 0.000 0.232 111 R C 2.728 179.004 176.300 -0.039 0.000 1.126 111 R CA 1.636 57.707 56.100 -0.048 0.000 0.963 111 R CB -0.344 29.925 30.300 -0.052 0.000 0.858 111 R HN 0.468 nan 8.270 nan 0.000 0.435 112 Q N 0.586 120.360 119.800 -0.044 0.000 2.224 112 Q HA -0.064 4.249 4.340 -0.046 0.000 0.203 112 Q C 1.485 177.459 176.000 -0.044 0.000 0.970 112 Q CA 1.463 57.243 55.803 -0.039 0.000 0.865 112 Q CB 0.011 28.721 28.738 -0.047 0.000 0.922 112 Q HN 0.472 nan 8.270 nan 0.000 0.445 113 L N -0.050 121.145 121.223 -0.047 0.000 2.607 113 L HA 0.265 4.577 4.340 -0.046 0.000 0.228 113 L C 0.254 177.105 176.870 -0.031 0.000 1.123 113 L CA -0.358 54.457 54.840 -0.042 0.000 0.890 113 L CB 0.252 42.286 42.059 -0.043 0.000 1.103 113 L HN -0.057 nan 8.230 nan 0.000 0.468 114 S N 0.109 115.791 115.700 -0.030 0.000 2.584 114 S HA 0.408 4.851 4.470 -0.046 0.000 0.273 114 S C 1.092 175.677 174.600 -0.026 0.000 1.311 114 S CA 0.172 58.356 58.200 -0.027 0.000 1.034 114 S CB 1.251 64.435 63.200 -0.027 0.000 0.939 114 S HN 0.507 nan 8.310 nan 0.000 0.513 115 G N 1.970 110.753 108.800 -0.027 0.000 2.273 115 G HA2 -0.248 3.684 3.960 -0.046 0.000 0.280 115 G HA3 -0.248 3.684 3.960 -0.046 0.000 0.280 115 G C -0.235 174.649 174.900 -0.027 0.000 1.047 115 G CA 0.513 45.598 45.100 -0.026 0.000 0.869 115 G HN 0.576 nan 8.290 nan 0.000 0.502 116 K N -1.551 118.829 120.400 -0.034 0.000 2.439 116 K HA 0.591 4.883 4.320 -0.046 0.000 0.260 116 K C 0.140 176.703 176.600 -0.063 0.000 1.032 116 K CA -1.159 55.106 56.287 -0.038 0.000 0.882 116 K CB 1.654 34.137 32.500 -0.029 0.000 1.420 116 K HN 0.121 nan 8.250 nan 0.000 0.455 117 R N 1.862 122.313 120.500 -0.082 0.000 2.210 117 R HA 0.234 4.547 4.340 -0.046 0.000 0.338 117 R C -1.192 174.985 176.300 -0.206 0.000 1.062 117 R CA -0.485 55.520 56.100 -0.158 0.000 0.902 117 R CB 0.166 30.358 30.300 -0.179 0.000 1.050 117 R HN 0.243 nan 8.270 nan 0.000 0.461 118 L N 6.001 127.102 121.223 -0.202 0.000 2.307 118 L HA 0.400 4.713 4.340 -0.046 0.000 0.284 118 L C -0.797 175.949 176.870 -0.206 0.000 1.023 118 L CA -0.345 54.412 54.840 -0.138 0.000 0.810 118 L CB 1.192 43.222 42.059 -0.048 0.000 1.231 118 L HN 0.523 nan 8.230 nan 0.000 0.423 119 F N 3.395 123.333 119.950 -0.019 0.000 2.424 119 F HA 0.436 4.936 4.527 -0.046 0.000 0.356 119 F C 0.284 176.093 175.800 0.013 0.000 1.110 119 F CA -0.434 57.560 58.000 -0.011 0.000 1.161 119 F CB 1.058 40.033 39.000 -0.041 0.000 1.115 119 F HN 0.024 nan 8.300 nan 0.000 0.507 120 V N 5.151 125.187 119.914 0.203 0.000 2.376 120 V HA 0.394 4.487 4.120 -0.046 0.000 0.287 120 V C -0.544 175.644 176.094 0.158 0.000 1.015 120 V CA -0.780 61.638 62.300 0.198 0.000 0.834 120 V CB 1.574 33.534 31.823 0.228 0.000 1.001 120 V HN 0.446 nan 8.190 nan 0.000 0.428 121 V N 3.880 123.857 119.914 0.106 0.000 2.384 121 V HA 0.472 4.564 4.120 -0.046 0.000 0.287 121 V C -0.531 175.565 176.094 0.003 0.000 1.020 121 V CA -0.594 61.692 62.300 -0.023 0.000 0.850 121 V CB 1.804 33.588 31.823 -0.064 0.000 0.987 121 V HN 0.775 nan 8.190 nan 0.000 0.436 122 D N 3.535 123.783 120.400 -0.253 0.000 2.177 122 D HA 0.841 5.454 4.640 -0.046 0.000 0.247 122 D C 0.107 176.146 176.300 -0.434 0.000 1.063 122 D CA 0.313 54.010 54.000 -0.505 0.000 0.867 122 D CB 2.051 42.126 40.800 -1.210 0.000 1.168 122 D HN 0.846 nan 8.370 nan 0.000 0.445 123 A N 1.180 123.886 122.820 -0.189 0.000 2.515 123 A HA 0.738 5.031 4.320 -0.046 0.000 0.299 123 A C -1.748 175.815 177.584 -0.035 0.000 1.179 123 A CA -0.673 51.301 52.037 -0.105 0.000 0.656 123 A CB 0.802 19.862 19.000 0.100 0.000 1.306 123 A HN 0.314 nan 8.150 nan 0.000 0.459 124 F N -0.908 119.270 119.950 0.381 0.000 2.561 124 F HA 0.648 5.148 4.527 -0.046 0.000 0.321 124 F C 0.151 176.190 175.800 0.398 0.000 1.065 124 F CA -1.069 57.132 58.000 0.334 0.000 0.934 124 F CB 2.093 41.244 39.000 0.252 0.000 1.215 124 F HN 0.605 nan 8.300 nan 0.000 0.471 125 C N 2.500 122.123 119.300 0.538 0.000 2.335 125 C HA 0.824 5.257 4.460 -0.046 0.000 0.318 125 C C -0.160 174.958 174.990 0.212 0.000 1.150 125 C CA -0.024 59.239 59.018 0.407 0.000 1.466 125 C CB -0.710 27.252 27.740 0.369 0.000 2.024 125 C HN 1.190 nan 8.230 nan 0.000 0.429 126 G N 4.336 113.296 108.800 0.267 0.000 3.187 126 G HA2 0.360 4.292 3.960 -0.046 0.000 0.682 126 G HA3 0.360 4.292 3.960 -0.046 0.000 0.682 126 G C 0.286 175.334 174.900 0.247 0.000 1.266 126 G CA -0.228 45.078 45.100 0.344 0.000 0.902 126 G HN 1.627 nan 8.290 nan 0.000 0.589 127 A N 1.941 124.944 122.820 0.305 0.000 2.067 127 A HA 0.173 4.466 4.320 -0.046 0.000 0.219 127 A C 1.105 178.653 177.584 -0.060 0.000 1.158 127 A CA 1.395 53.509 52.037 0.128 0.000 0.661 127 A CB -0.164 18.948 19.000 0.187 0.000 0.801 127 A HN 0.754 nan 8.150 nan 0.000 0.452 128 N N 0.623 119.194 118.700 -0.216 0.000 2.422 128 N HA 0.260 4.972 4.740 -0.046 0.000 0.266 128 N C -2.065 173.302 175.510 -0.238 0.000 1.007 128 N CA -1.726 51.142 53.050 -0.304 0.000 0.941 128 N CB 1.520 39.676 38.487 -0.553 0.000 1.115 128 N HN 0.067 nan 8.380 nan 0.000 0.492 129 P HA -0.211 nan 4.420 nan 0.000 0.221 129 P C 0.352 177.567 177.300 -0.142 0.000 1.145 129 P CA 1.289 64.263 63.100 -0.209 0.000 0.795 129 P CB 0.249 31.839 31.700 -0.183 0.000 0.775 130 D N -0.403 119.920 120.400 -0.129 0.000 2.323 130 D HA -0.060 4.552 4.640 -0.046 0.000 0.209 130 D C 1.160 177.424 176.300 -0.059 0.000 0.973 130 D CA 1.309 55.260 54.000 -0.082 0.000 0.874 130 D CB -0.826 39.931 40.800 -0.072 0.000 0.930 130 D HN 0.259 nan 8.370 nan 0.000 0.521 131 T N -2.596 111.911 114.554 -0.078 0.000 3.144 131 T HA 0.173 4.495 4.350 -0.046 0.000 0.290 131 T C 0.741 175.448 174.700 0.012 0.000 0.966 131 T CA -0.831 61.264 62.100 -0.010 0.000 0.907 131 T CB 0.233 69.123 68.868 0.038 0.000 1.152 131 T HN 0.223 nan 8.240 nan 0.000 0.532 132 R N 1.087 121.574 120.500 -0.022 0.000 2.560 132 R HA 0.707 5.020 4.340 -0.046 0.000 0.270 132 R C -0.803 175.542 176.300 0.074 0.000 1.074 132 R CA -0.842 55.274 56.100 0.026 0.000 1.140 132 R CB 0.666 30.951 30.300 -0.025 0.000 1.073 132 R HN 0.187 nan 8.270 nan 0.000 0.527 133 L N 1.708 123.013 121.223 0.138 0.000 2.307 133 L HA 0.280 4.592 4.340 -0.046 0.000 0.284 133 L C -0.409 176.626 176.870 0.276 0.000 1.023 133 L CA -0.742 54.191 54.840 0.155 0.000 0.810 133 L CB 2.208 44.321 42.059 0.090 0.000 1.231 133 L HN 0.776 nan 8.230 nan 0.000 0.423 134 S N 2.794 118.613 115.700 0.198 0.000 2.400 134 S HA 0.383 4.826 4.470 -0.046 0.000 0.295 134 S C -0.130 174.557 174.600 0.145 0.000 1.113 134 S CA -0.585 57.680 58.200 0.109 0.000 1.064 134 S CB 0.704 63.678 63.200 -0.377 0.000 0.990 134 S HN 0.274 nan 8.310 nan 0.000 0.502 135 V N 4.194 124.239 119.914 0.218 0.000 2.435 135 V HA 0.515 4.608 4.120 -0.046 0.000 0.290 135 V C 0.266 176.329 176.094 -0.051 0.000 1.030 135 V CA -0.951 61.337 62.300 -0.021 0.000 0.881 135 V CB 1.460 33.089 31.823 -0.323 0.000 0.983 135 V HN 0.761 nan 8.190 nan 0.000 0.445 136 R N 3.689 124.085 120.500 -0.173 0.000 2.288 136 R HA 0.551 4.864 4.340 -0.046 0.000 0.326 136 R C -1.627 174.485 176.300 -0.312 0.000 0.959 136 R CA -0.411 55.630 56.100 -0.100 0.000 0.834 136 R CB 0.661 30.989 30.300 0.047 0.000 1.157 136 R HN 0.533 nan 8.270 nan 0.000 0.470 137 F N 5.245 125.147 119.950 -0.080 0.000 2.404 137 F HA 0.486 4.985 4.527 -0.046 0.000 0.339 137 F C 0.286 176.054 175.800 -0.054 0.000 1.105 137 F CA -0.688 57.255 58.000 -0.095 0.000 1.087 137 F CB 1.321 40.241 39.000 -0.134 0.000 1.143 137 F HN 0.256 nan 8.300 nan 0.000 0.491 138 I N 1.991 122.615 120.570 0.089 0.000 2.466 138 I HA 0.519 4.661 4.170 -0.046 0.000 0.289 138 I C -0.202 175.926 176.117 0.018 0.000 1.026 138 I CA -0.325 61.009 61.300 0.057 0.000 1.078 138 I CB 2.348 40.357 38.000 0.014 0.000 1.249 138 I HN 0.615 nan 8.210 nan 0.000 0.429 139 T N 2.718 117.294 114.554 0.037 0.000 2.762 139 T HA 0.334 4.657 4.350 -0.046 0.000 0.301 139 T C -0.336 174.400 174.700 0.060 0.000 1.299 139 T CA -0.384 61.694 62.100 -0.036 0.000 1.005 139 T CB 1.813 70.604 68.868 -0.129 0.000 1.377 139 T HN 0.831 nan 8.240 nan 0.000 0.504 140 E N 0.403 120.594 120.200 -0.016 0.000 2.601 140 E HA 0.401 4.724 4.350 -0.046 0.000 0.219 140 E C -0.512 176.151 176.600 0.104 0.000 0.964 140 E CA -0.278 56.179 56.400 0.095 0.000 1.050 140 E CB 0.802 30.497 29.700 -0.009 0.000 1.068 140 E HN 0.240 nan 8.360 nan 0.000 0.496 141 V N 1.687 121.515 119.914 -0.143 0.000 2.459 141 V HA 0.427 4.519 4.120 -0.046 0.000 0.295 141 V C 1.089 176.830 176.094 -0.588 0.000 1.029 141 V CA -0.030 62.083 62.300 -0.311 0.000 0.874 141 V CB 1.371 32.845 31.823 -0.582 0.000 0.985 141 V HN 0.329 nan 8.190 nan 0.000 0.438 142 A N 5.979 128.429 122.820 -0.617 0.000 1.858 142 A HA -0.120 4.173 4.320 -0.046 0.000 0.216 142 A C 1.822 179.178 177.584 -0.380 0.000 1.190 142 A CA 1.867 53.353 52.037 -0.919 0.000 0.617 142 A CB -0.522 18.180 19.000 -0.496 0.000 0.827 142 A HN 1.073 nan 8.150 nan 0.000 0.443 143 W N 0.093 121.320 121.300 -0.121 0.000 2.387 143 W HA -0.187 4.445 4.660 -0.046 0.000 0.272 143 W C 1.387 177.915 176.519 0.016 0.000 1.224 143 W CA 1.079 58.442 57.345 0.030 0.000 1.210 143 W CB -0.648 28.862 29.460 0.083 0.000 1.125 143 W HN 0.449 nan 8.180 nan 0.000 0.572 144 Q N 1.012 120.541 119.800 -0.452 0.000 2.137 144 Q HA -0.047 4.266 4.340 -0.046 0.000 0.198 144 Q C 2.763 178.668 176.000 -0.160 0.000 0.960 144 Q CA 1.705 57.238 55.803 -0.450 0.000 0.847 144 Q CB -0.328 27.951 28.738 -0.764 0.000 0.915 144 Q HN 0.343 nan 8.270 nan 0.000 0.448 145 A N 0.097 122.780 122.820 -0.230 0.000 2.014 145 A HA -0.193 4.099 4.320 -0.046 0.000 0.218 145 A C 1.685 179.237 177.584 -0.053 0.000 1.163 145 A CA 1.234 53.173 52.037 -0.164 0.000 0.652 145 A CB -0.663 18.204 19.000 -0.222 0.000 0.808 145 A HN 0.469 nan 8.150 nan 0.000 0.449 146 H N -2.241 116.774 119.070 -0.092 0.000 2.326 146 H HA -0.159 4.370 4.556 -0.045 0.000 0.301 146 H C 1.914 177.265 175.328 0.038 0.000 1.081 146 H CA 1.550 57.591 56.048 -0.013 0.000 1.334 146 H CB -0.192 29.632 29.762 0.103 0.000 1.385 146 H HN 0.494 nan 8.280 nan 0.000 0.504 147 F N 1.595 121.549 119.950 0.007 0.000 2.126 147 F HA -0.231 4.268 4.527 -0.046 0.000 0.299 147 F C 2.384 178.103 175.800 -0.136 0.000 1.096 147 F CA 1.810 59.751 58.000 -0.098 0.000 1.255 147 F CB -0.464 38.517 39.000 -0.033 0.000 0.997 147 F HN 0.128 nan 8.300 nan 0.000 0.479 148 V N -1.745 118.142 119.914 -0.045 0.000 2.871 148 V HA -0.127 3.966 4.120 -0.046 0.000 0.256 148 V C 2.221 178.192 176.094 -0.205 0.000 1.082 148 V CA 1.811 63.952 62.300 -0.265 0.000 1.105 148 V CB -0.924 30.379 31.823 -0.866 0.000 0.713 148 V HN 0.403 nan 8.190 nan 0.000 0.473 149 K N 0.535 120.846 120.400 -0.149 0.000 2.062 149 K HA -0.125 4.168 4.320 -0.046 0.000 0.205 149 K C 2.077 178.659 176.600 -0.030 0.000 1.051 149 K CA 1.538 57.757 56.287 -0.114 0.000 0.941 149 K CB -0.101 32.281 32.500 -0.196 0.000 0.719 149 K HN 0.483 nan 8.250 nan 0.000 0.440 150 N N 0.486 119.158 118.700 -0.047 0.000 2.080 150 N HA -0.106 4.606 4.740 -0.046 0.000 0.189 150 N C 1.640 176.996 175.510 -0.257 0.000 1.036 150 N CA 1.320 54.310 53.050 -0.101 0.000 0.846 150 N CB -0.108 38.238 38.487 -0.235 0.000 1.015 150 N HN 0.179 nan 8.380 nan 0.000 0.423 151 M N -0.551 118.781 119.600 -0.447 0.000 2.419 151 M HA 0.095 4.548 4.480 -0.046 0.000 0.264 151 M C 0.076 176.073 176.300 -0.505 0.000 1.082 151 M CA 0.547 55.504 55.300 -0.572 0.000 1.119 151 M CB -0.716 31.329 32.600 -0.925 0.000 1.398 151 M HN -0.096 nan 8.290 nan 0.000 0.453 152 F N -0.404 119.423 119.950 -0.205 0.000 2.518 152 F HA 0.465 4.965 4.527 -0.045 0.000 0.338 152 F C 0.661 176.475 175.800 0.023 0.000 1.065 152 F CA -1.254 56.716 58.000 -0.050 0.000 1.012 152 F CB 0.596 39.594 39.000 -0.003 0.000 1.297 152 F HN -0.254 nan 8.300 nan 0.000 0.489 153 I N 2.301 123.067 120.570 0.327 0.000 2.406 153 I HA 0.135 4.278 4.170 -0.046 0.000 0.293 153 I C -0.013 176.274 176.117 0.283 0.000 1.101 153 I CA -0.073 61.407 61.300 0.300 0.000 1.334 153 I CB 0.063 38.291 38.000 0.381 0.000 1.421 153 I HN 0.310 nan 8.210 nan 0.000 0.513 154 R N 7.369 127.991 120.500 0.202 0.000 2.399 154 R HA 0.204 4.517 4.340 -0.046 0.000 0.324 154 R C -2.191 174.210 176.300 0.169 0.000 1.030 154 R CA -1.379 54.800 56.100 0.131 0.000 0.984 154 R CB -0.224 30.156 30.300 0.133 0.000 0.961 154 R HN 0.334 nan 8.270 nan 0.000 0.433 155 P HA 0.027 nan 4.420 nan 0.000 0.274 155 P C -0.503 176.881 177.300 0.139 0.000 1.237 155 P CA -0.472 62.751 63.100 0.205 0.000 0.793 155 P CB 0.928 32.644 31.700 0.026 0.000 0.977 156 S N -0.310 115.502 115.700 0.186 0.000 2.652 156 S HA 0.187 4.630 4.470 -0.046 0.000 0.270 156 S C 0.789 175.450 174.600 0.102 0.000 1.243 156 S CA -0.504 57.769 58.200 0.123 0.000 0.999 156 S CB 0.574 63.849 63.200 0.125 0.000 0.973 156 S HN 0.357 nan 8.310 nan 0.000 0.544 157 D N 1.269 121.712 120.400 0.072 0.000 2.149 157 D HA -0.140 4.472 4.640 -0.046 0.000 0.198 157 D C 1.972 178.327 176.300 0.092 0.000 0.990 157 D CA 1.552 55.591 54.000 0.065 0.000 0.839 157 D CB -0.106 40.725 40.800 0.051 0.000 0.948 157 D HN 0.838 nan 8.370 nan 0.000 0.460 158 E N 1.009 121.268 120.200 0.098 0.000 2.204 158 E HA -0.147 4.176 4.350 -0.046 0.000 0.194 158 E C 1.596 178.283 176.600 0.146 0.000 0.989 158 E CA 0.668 57.131 56.400 0.105 0.000 0.824 158 E CB -0.465 29.287 29.700 0.086 0.000 0.756 158 E HN 0.423 nan 8.360 nan 0.000 0.477 159 E N 0.779 121.094 120.200 0.191 0.000 2.158 159 E HA 0.045 4.368 4.350 -0.046 0.000 0.191 159 E C 2.252 179.054 176.600 0.336 0.000 0.982 159 E CA 0.279 56.855 56.400 0.294 0.000 0.823 159 E CB -0.007 29.948 29.700 0.426 0.000 0.766 159 E HN 0.199 nan 8.360 nan 0.000 0.468 160 L N 0.587 121.953 121.223 0.239 0.000 2.275 160 L HA -0.103 4.210 4.340 -0.046 0.000 0.215 160 L C 2.480 179.499 176.870 0.248 0.000 1.119 160 L CA 0.549 55.521 54.840 0.220 0.000 0.790 160 L CB -0.373 41.741 42.059 0.091 0.000 0.919 160 L HN 0.142 nan 8.230 nan 0.000 0.443 161 A N 0.283 123.219 122.820 0.193 0.000 1.902 161 A HA -0.103 4.190 4.320 -0.046 0.000 0.217 161 A C 2.060 179.741 177.584 0.161 0.000 1.181 161 A CA 1.777 53.905 52.037 0.152 0.000 0.623 161 A CB -0.809 18.260 19.000 0.115 0.000 0.818 161 A HN 0.422 nan 8.150 nan 0.000 0.443 162 G N -2.157 106.755 108.800 0.186 0.000 3.605 162 G HA2 0.373 4.306 3.960 -0.046 0.000 0.277 162 G HA3 0.373 4.306 3.960 -0.046 0.000 0.277 162 G C -0.114 174.899 174.900 0.189 0.000 1.093 162 G CA -0.444 44.749 45.100 0.156 0.000 0.821 162 G HN 0.259 nan 8.290 nan 0.000 0.532 163 F N 2.223 122.244 119.950 0.117 0.000 2.502 163 F HA 0.403 4.902 4.527 -0.046 0.000 0.371 163 F C 0.384 176.242 175.800 0.098 0.000 1.083 163 F CA -0.192 57.880 58.000 0.120 0.000 1.174 163 F CB 0.552 39.611 39.000 0.099 0.000 1.096 163 F HN -0.125 nan 8.300 nan 0.000 0.545 164 K N 8.392 128.653 120.400 -0.232 0.000 2.604 164 K HA 0.310 4.603 4.320 -0.046 0.000 0.247 164 K C -2.583 173.871 176.600 -0.243 0.000 0.956 164 K CA -1.904 54.335 56.287 -0.080 0.000 0.896 164 K CB 1.395 33.878 32.500 -0.027 0.000 1.131 164 K HN 0.342 nan 8.250 nan 0.000 0.440 165 P HA -0.008 nan 4.420 nan 0.000 0.268 165 P C -0.605 176.700 177.300 0.009 0.000 1.205 165 P CA 0.111 63.210 63.100 -0.001 0.000 0.771 165 P CB 1.039 32.859 31.700 0.200 0.000 0.858 166 D N 0.584 121.008 120.400 0.040 0.000 2.388 166 D HA 0.134 4.746 4.640 -0.046 0.000 0.208 166 D C -0.004 176.406 176.300 0.183 0.000 1.035 166 D CA 0.914 54.974 54.000 0.101 0.000 0.875 166 D CB 0.226 41.104 40.800 0.130 0.000 0.984 166 D HN 0.286 nan 8.370 nan 0.000 0.508 167 F N 0.287 120.213 119.950 -0.039 0.000 2.591 167 F HA 0.425 4.925 4.527 -0.045 0.000 0.309 167 F C -1.368 174.332 175.800 -0.167 0.000 1.098 167 F CA -0.958 56.999 58.000 -0.070 0.000 0.937 167 F CB 1.771 40.743 39.000 -0.046 0.000 1.250 167 F HN -0.387 nan 8.300 nan 0.000 0.447 168 I N 4.643 125.035 120.570 -0.297 0.000 2.465 168 I HA 0.549 4.691 4.170 -0.046 0.000 0.291 168 I C -1.022 174.932 176.117 -0.273 0.000 1.014 168 I CA -0.961 60.138 61.300 -0.334 0.000 1.093 168 I CB 2.013 39.709 38.000 -0.507 0.000 1.267 168 I HN 0.341 nan 8.210 nan 0.000 0.431 169 V N 6.496 126.230 119.914 -0.300 0.000 2.407 169 V HA 0.627 4.719 4.120 -0.046 0.000 0.291 169 V C -0.736 175.269 176.094 -0.149 0.000 1.018 169 V CA -0.431 61.758 62.300 -0.185 0.000 0.842 169 V CB 1.506 33.239 31.823 -0.149 0.000 0.996 169 V HN 0.702 nan 8.190 nan 0.000 0.426 170 M N 6.403 125.925 119.600 -0.130 0.000 2.066 170 M HA 0.447 4.900 4.480 -0.046 0.000 0.340 170 M C -0.281 175.941 176.300 -0.129 0.000 1.053 170 M CA -0.206 55.022 55.300 -0.120 0.000 0.983 170 M CB 1.240 33.762 32.600 -0.130 0.000 1.520 170 M HN 0.739 nan 8.290 nan 0.000 0.428 171 N N 2.472 121.091 118.700 -0.135 0.000 2.462 171 N HA 0.278 4.991 4.740 -0.046 0.000 0.242 171 N C -0.117 175.237 175.510 -0.259 0.000 1.010 171 N CA 0.056 52.981 53.050 -0.209 0.000 0.939 171 N CB 1.324 39.678 38.487 -0.222 0.000 1.127 171 N HN 0.899 nan 8.380 nan 0.000 0.509 172 G N 2.169 110.799 108.800 -0.284 0.000 4.125 172 G HA2 0.318 4.251 3.960 -0.046 0.000 0.301 172 G HA3 0.318 4.251 3.960 -0.046 0.000 0.301 172 G C 1.183 175.864 174.900 -0.366 0.000 1.273 172 G CA 0.085 45.022 45.100 -0.273 0.000 1.095 172 G HN 0.650 nan 8.290 nan 0.000 0.582 173 A N 1.243 123.754 122.820 -0.515 0.000 1.971 173 A HA -0.171 4.122 4.320 -0.046 0.000 0.222 173 A C 2.199 179.511 177.584 -0.454 0.000 1.182 173 A CA 1.769 53.404 52.037 -0.669 0.000 0.649 173 A CB -0.180 18.064 19.000 -1.260 0.000 0.818 173 A HN 0.438 nan 8.150 nan 0.000 0.458 174 K N -1.042 119.144 120.400 -0.356 0.000 2.439 174 K HA 0.011 4.303 4.320 -0.046 0.000 0.197 174 K C 0.778 177.401 176.600 0.038 0.000 1.041 174 K CA 0.567 56.843 56.287 -0.019 0.000 0.970 174 K CB -0.458 32.044 32.500 0.002 0.000 0.773 174 K HN 0.798 nan 8.250 nan 0.000 0.479 175 C N 0.233 119.512 119.300 -0.034 0.000 2.397 175 C HA 0.695 5.128 4.460 -0.046 0.000 0.343 175 C C 0.399 175.423 174.990 0.057 0.000 1.188 175 C CA -0.845 58.190 59.018 0.028 0.000 1.992 175 C CB 1.134 28.888 27.740 0.024 0.000 2.358 175 C HN 0.294 nan 8.230 nan 0.000 0.518 176 T N -0.083 114.556 114.554 0.141 0.000 2.887 176 T HA 0.494 4.816 4.350 -0.046 0.000 0.292 176 T C -0.901 173.968 174.700 0.283 0.000 1.087 176 T CA -0.421 61.807 62.100 0.214 0.000 1.009 176 T CB 1.429 70.400 68.868 0.171 0.000 1.203 176 T HN 0.853 nan 8.240 nan 0.000 0.518 177 N N 2.191 121.091 118.700 0.335 0.000 2.527 177 N HA 0.371 5.084 4.740 -0.046 0.000 0.236 177 N C -1.495 174.230 175.510 0.359 0.000 0.999 177 N CA -2.593 50.616 53.050 0.266 0.000 0.935 177 N CB 1.302 39.879 38.487 0.149 0.000 1.132 177 N HN 0.358 nan 8.380 nan 0.000 0.511 178 P HA -0.088 nan 4.420 nan 0.000 0.223 178 P C 0.259 177.673 177.300 0.191 0.000 1.151 178 P CA 0.946 64.213 63.100 0.278 0.000 0.787 178 P CB 0.557 32.359 31.700 0.169 0.000 0.788 179 Q N -0.528 119.368 119.800 0.160 0.000 2.212 179 Q HA 0.028 4.340 4.340 -0.046 0.000 0.213 179 Q C 1.681 177.686 176.000 0.008 0.000 0.874 179 Q CA -0.103 55.697 55.803 -0.005 0.000 0.965 179 Q CB -0.536 28.131 28.738 -0.119 0.000 1.074 179 Q HN 0.577 nan 8.270 nan 0.000 0.473 180 W N 0.638 121.938 121.300 -0.001 0.000 2.335 180 W HA -0.174 4.459 4.660 -0.046 0.000 0.311 180 W C 0.861 177.373 176.519 -0.012 0.000 1.213 180 W CA 0.638 57.980 57.345 -0.005 0.000 1.274 180 W CB -0.647 28.842 29.460 0.048 0.000 1.148 180 W HN 0.040 nan 8.180 nan 0.000 0.498 181 K N 0.739 120.710 120.400 -0.716 0.000 2.063 181 K HA -0.205 4.087 4.320 -0.046 0.000 0.208 181 K C 1.834 178.266 176.600 -0.280 0.000 1.048 181 K CA 2.310 58.184 56.287 -0.689 0.000 0.928 181 K CB -0.243 31.719 32.500 -0.896 0.000 0.713 181 K HN -0.015 nan 8.250 nan 0.000 0.442 182 E N 0.624 120.683 120.200 -0.234 0.000 2.274 182 E HA -0.115 4.208 4.350 -0.046 0.000 0.194 182 E C 1.391 177.926 176.600 -0.107 0.000 0.996 182 E CA 0.988 57.295 56.400 -0.155 0.000 0.840 182 E CB 0.165 29.772 29.700 -0.155 0.000 0.772 182 E HN 0.315 nan 8.360 nan 0.000 0.491 183 Q N -1.291 118.462 119.800 -0.079 0.000 2.356 183 Q HA 0.213 4.525 4.340 -0.046 0.000 0.205 183 Q C 0.693 176.686 176.000 -0.010 0.000 0.901 183 Q CA 0.403 56.173 55.803 -0.057 0.000 0.938 183 Q CB 0.915 29.610 28.738 -0.071 0.000 1.081 183 Q HN 0.289 nan 8.270 nan 0.000 0.517 184 G N 1.336 110.157 108.800 0.035 0.000 2.160 184 G HA2 -0.253 3.679 3.960 -0.046 0.000 0.244 184 G HA3 -0.253 3.679 3.960 -0.046 0.000 0.244 184 G C -0.024 174.976 174.900 0.166 0.000 1.022 184 G CA -0.035 45.117 45.100 0.086 0.000 0.741 184 G HN 0.195 nan 8.290 nan 0.000 0.508 185 L N -1.055 120.307 121.223 0.232 0.000 2.448 185 L HA 0.414 4.727 4.340 -0.046 0.000 0.258 185 L C 1.775 178.895 176.870 0.416 0.000 1.104 185 L CA -0.253 54.743 54.840 0.261 0.000 0.800 185 L CB 0.502 42.619 42.059 0.096 0.000 1.241 185 L HN 0.154 nan 8.230 nan 0.000 0.472 186 N N -0.716 118.199 118.700 0.357 0.000 2.142 186 N HA -0.115 4.597 4.740 -0.046 0.000 0.186 186 N C 0.215 175.609 175.510 -0.194 0.000 1.023 186 N CA 1.125 54.283 53.050 0.180 0.000 0.852 186 N CB 0.393 38.971 38.487 0.152 0.000 0.998 186 N HN 0.744 nan 8.380 nan 0.000 0.424 187 S N -2.030 113.397 115.700 -0.456 0.000 2.724 187 S HA 0.133 4.576 4.470 -0.046 0.000 0.278 187 S C 0.395 174.340 174.600 -1.091 0.000 1.190 187 S CA -0.386 57.009 58.200 -1.342 0.000 0.860 187 S CB 0.453 63.265 63.200 -0.647 0.000 1.206 187 S HN 0.308 nan 8.310 nan 0.000 0.507 188 E N 0.941 120.501 120.200 -1.067 0.000 2.204 188 E HA -0.050 4.273 4.350 -0.046 0.000 0.194 188 E C 0.247 176.886 176.600 0.065 0.000 0.989 188 E CA 0.753 56.965 56.400 -0.313 0.000 0.824 188 E CB -0.714 28.950 29.700 -0.060 0.000 0.756 188 E HN 0.585 nan 8.360 nan 0.000 0.477 189 N N 0.570 119.274 118.700 0.006 0.000 2.354 189 N HA 0.360 5.072 4.740 -0.046 0.000 0.246 189 N C -0.728 174.900 175.510 0.198 0.000 1.285 189 N CA -0.116 52.949 53.050 0.025 0.000 0.925 189 N CB 0.367 38.822 38.487 -0.053 0.000 1.174 189 N HN 0.199 nan 8.380 nan 0.000 0.478 190 F N -3.524 116.396 119.950 -0.050 0.000 2.690 190 F HA 0.520 5.019 4.527 -0.046 0.000 0.311 190 F C -1.880 173.915 175.800 -0.008 0.000 1.111 190 F CA -1.202 56.816 58.000 0.028 0.000 1.003 190 F CB 0.740 39.750 39.000 0.016 0.000 1.283 190 F HN 0.097 nan 8.300 nan 0.000 0.442 191 V N 2.474 122.522 119.914 0.224 0.000 2.443 191 V HA 0.805 4.897 4.120 -0.046 0.000 0.272 191 V C -0.177 176.022 176.094 0.174 0.000 1.002 191 V CA -0.309 62.034 62.300 0.072 0.000 0.840 191 V CB 0.698 32.568 31.823 0.077 0.000 1.042 191 V HN 1.226 nan 8.190 nan 0.000 0.446 192 A N 4.129 127.032 122.820 0.139 0.000 2.337 192 A HA 1.010 5.303 4.320 -0.046 0.000 0.331 192 A C -1.197 176.410 177.584 0.039 0.000 1.137 192 A CA -0.380 51.828 52.037 0.284 0.000 0.807 192 A CB 1.203 20.487 19.000 0.474 0.000 1.250 192 A HN 0.533 nan 8.150 nan 0.000 0.468 193 F N 1.052 121.201 119.950 0.333 0.000 2.551 193 F HA 0.514 5.014 4.527 -0.045 0.000 0.316 193 F C 0.194 175.892 175.800 -0.170 0.000 1.089 193 F CA -0.752 57.352 58.000 0.173 0.000 0.915 193 F CB 2.244 41.334 39.000 0.150 0.000 1.186 193 F HN 0.545 nan 8.300 nan 0.000 0.456 194 N N 2.886 121.413 118.700 -0.287 0.000 2.504 194 N HA 0.256 4.969 4.740 -0.046 0.000 0.280 194 N C -0.344 174.973 175.510 -0.321 0.000 1.052 194 N CA -0.294 52.360 53.050 -0.660 0.000 0.887 194 N CB 1.536 38.999 38.487 -1.706 0.000 1.323 194 N HN 0.560 nan 8.380 nan 0.000 0.509 195 L N 2.349 123.475 121.223 -0.162 0.000 2.478 195 L HA 0.124 4.437 4.340 -0.046 0.000 0.223 195 L C 2.001 178.846 176.870 -0.041 0.000 1.140 195 L CA 1.077 55.905 54.840 -0.020 0.000 0.842 195 L CB -0.143 41.922 42.059 0.010 0.000 0.953 195 L HN 0.539 nan 8.230 nan 0.000 0.452 196 T N -1.451 113.027 114.554 -0.126 0.000 2.937 196 T HA -0.059 4.263 4.350 -0.046 0.000 0.260 196 T C 1.633 176.267 174.700 -0.110 0.000 1.051 196 T CA 0.965 63.012 62.100 -0.088 0.000 1.141 196 T CB 0.075 68.883 68.868 -0.101 0.000 0.879 196 T HN 0.332 nan 8.240 nan 0.000 0.459 197 E N 0.407 120.487 120.200 -0.200 0.000 2.447 197 E HA 0.182 4.505 4.350 -0.046 0.000 0.195 197 E C -0.061 176.392 176.600 -0.245 0.000 1.028 197 E CA -0.181 56.120 56.400 -0.165 0.000 0.876 197 E CB 0.246 29.870 29.700 -0.126 0.000 0.885 197 E HN 0.234 nan 8.360 nan 0.000 0.500 198 R N 0.505 120.796 120.500 -0.348 0.000 3.209 198 R HA -0.171 4.141 4.340 -0.046 0.000 0.252 198 R C -0.715 174.803 176.300 -1.304 0.000 0.958 198 R CA 0.562 56.227 56.100 -0.726 0.000 0.651 198 R CB -1.503 28.591 30.300 -0.343 0.000 1.142 198 R HN 0.183 nan 8.270 nan 0.000 0.441 199 M N -0.039 119.000 119.600 -0.936 0.000 2.593 199 M HA 0.341 4.794 4.480 -0.046 0.000 0.290 199 M C -0.608 175.643 176.300 -0.082 0.000 1.244 199 M CA -0.724 54.263 55.300 -0.521 0.000 0.857 199 M CB 2.854 35.428 32.600 -0.043 0.000 1.738 199 M HN 0.187 nan 8.290 nan 0.000 0.461 200 Q N 2.212 122.034 119.800 0.036 0.000 2.323 200 Q HA 0.714 5.027 4.340 -0.046 0.000 0.271 200 Q C -2.223 173.753 176.000 -0.041 0.000 1.048 200 Q CA -0.556 55.245 55.803 -0.003 0.000 0.792 200 Q CB 2.205 30.926 28.738 -0.029 0.000 1.280 200 Q HN 0.726 nan 8.270 nan 0.000 0.441 201 L N 4.686 125.880 121.223 -0.049 0.000 2.346 201 L HA 0.651 4.963 4.340 -0.046 0.000 0.274 201 L C -0.612 176.193 176.870 -0.108 0.000 1.007 201 L CA -0.853 53.949 54.840 -0.065 0.000 0.818 201 L CB 1.887 43.907 42.059 -0.065 0.000 1.284 201 L HN 0.599 nan 8.230 nan 0.000 0.424 202 I N 1.522 121.958 120.570 -0.225 0.000 2.533 202 I HA 0.644 4.787 4.170 -0.046 0.000 0.290 202 I C -0.081 175.611 176.117 -0.709 0.000 1.056 202 I CA -0.452 60.599 61.300 -0.415 0.000 1.057 202 I CB 2.243 40.059 38.000 -0.306 0.000 1.240 202 I HN 0.661 nan 8.210 nan 0.000 0.423 203 G N 2.311 110.340 108.800 -1.285 0.000 2.662 203 G HA2 0.546 4.479 3.960 -0.046 0.000 0.302 203 G HA3 0.546 4.479 3.960 -0.046 0.000 0.302 203 G C 0.371 174.791 174.900 -0.799 0.000 1.389 203 G CA 0.032 44.347 45.100 -1.309 0.000 0.998 203 G HN 0.991 nan 8.290 nan 0.000 0.502 204 G N 0.478 109.050 108.800 -0.379 0.000 2.498 204 G HA2 -0.214 3.718 3.960 -0.046 0.000 0.229 204 G HA3 -0.214 3.718 3.960 -0.046 0.000 0.229 204 G C 0.901 175.780 174.900 -0.034 0.000 1.156 204 G CA 1.168 46.197 45.100 -0.118 0.000 0.680 204 G HN 1.707 nan 8.290 nan 0.000 0.512 205 T N -0.511 113.841 114.554 -0.337 0.000 2.799 205 T HA 0.491 4.814 4.350 -0.046 0.000 0.286 205 T C 0.866 175.540 174.700 -0.043 0.000 0.973 205 T CA 0.357 62.253 62.100 -0.340 0.000 1.035 205 T CB 0.675 69.004 68.868 -0.898 0.000 0.932 205 T HN 0.325 nan 8.240 nan 0.000 0.469 206 W N 2.967 124.257 121.300 -0.015 0.000 2.812 206 W HA 0.267 4.899 4.660 -0.046 0.000 0.263 206 W C 0.376 176.969 176.519 0.123 0.000 1.284 206 W CA -0.652 56.718 57.345 0.042 0.000 1.430 206 W CB -0.531 29.025 29.460 0.160 0.000 1.088 206 W HN 0.721 nan 8.180 nan 0.000 0.623 207 Y N 1.921 122.357 120.300 0.226 0.000 2.852 207 Y HA 0.035 4.557 4.550 -0.046 0.000 0.343 207 Y C 1.653 177.516 175.900 -0.061 0.000 1.280 207 Y CA 0.717 58.889 58.100 0.120 0.000 1.604 207 Y CB 0.608 39.126 38.460 0.096 0.000 1.216 207 Y HN 0.041 nan 8.280 nan 0.000 0.541 208 G N 4.009 112.405 108.800 -0.674 0.000 2.443 208 G HA2 -0.227 3.706 3.960 -0.046 0.000 0.219 208 G HA3 -0.227 3.706 3.960 -0.046 0.000 0.219 208 G C 1.676 175.899 174.900 -1.128 0.000 1.131 208 G CA 0.552 44.966 45.100 -1.143 0.000 0.775 208 G HN 0.947 nan 8.290 nan 0.000 0.547 209 G N 0.744 108.858 108.800 -1.144 0.000 2.485 209 G HA2 -0.166 3.766 3.960 -0.046 0.000 0.221 209 G HA3 -0.166 3.766 3.960 -0.046 0.000 0.221 209 G C 1.569 176.518 174.900 0.082 0.000 1.115 209 G CA 0.957 45.861 45.100 -0.327 0.000 0.751 209 G HN 0.422 nan 8.290 nan 0.000 0.567 210 E N 0.168 120.434 120.200 0.109 0.000 2.153 210 E HA -0.074 4.248 4.350 -0.046 0.000 0.194 210 E C 2.556 179.282 176.600 0.209 0.000 0.988 210 E CA 0.785 57.299 56.400 0.189 0.000 0.811 210 E CB -0.232 29.532 29.700 0.108 0.000 0.746 210 E HN 0.547 nan 8.360 nan 0.000 0.466 211 M N 0.299 119.998 119.600 0.165 0.000 2.236 211 M HA -0.059 4.394 4.480 -0.046 0.000 0.266 211 M C 2.400 178.998 176.300 0.497 0.000 1.070 211 M CA 0.991 56.482 55.300 0.319 0.000 1.137 211 M CB -0.211 32.571 32.600 0.303 0.000 1.378 211 M HN -0.074 nan 8.290 nan 0.000 0.426 212 K N 1.072 121.733 120.400 0.434 0.000 1.973 212 K HA -0.156 4.136 4.320 -0.046 0.000 0.212 212 K C 1.937 178.697 176.600 0.266 0.000 1.047 212 K CA 1.331 57.817 56.287 0.331 0.000 0.937 212 K CB 0.054 32.643 32.500 0.148 0.000 0.721 212 K HN -0.019 nan 8.250 nan 0.000 0.440 213 K N 0.196 120.726 120.400 0.216 0.000 2.280 213 K HA -0.059 4.233 4.320 -0.046 0.000 0.202 213 K C 2.100 178.903 176.600 0.340 0.000 1.047 213 K CA 1.231 57.639 56.287 0.201 0.000 0.942 213 K CB -0.455 32.149 32.500 0.173 0.000 0.739 213 K HN 0.499 nan 8.250 nan 0.000 0.457 214 G N 0.826 109.879 108.800 0.421 0.000 2.402 214 G HA2 -0.198 3.734 3.960 -0.046 0.000 0.216 214 G HA3 -0.198 3.734 3.960 -0.046 0.000 0.216 214 G C 1.475 176.634 174.900 0.433 0.000 1.162 214 G CA 0.301 45.745 45.100 0.573 0.000 0.777 214 G HN 0.111 nan 8.290 nan 0.000 0.539 215 M N -0.152 119.694 119.600 0.410 0.000 2.254 215 M HA 0.180 4.633 4.480 -0.046 0.000 0.265 215 M C 2.173 178.626 176.300 0.255 0.000 1.066 215 M CA 0.190 55.664 55.300 0.290 0.000 1.123 215 M CB -1.079 31.823 32.600 0.502 0.000 1.388 215 M HN 0.254 nan 8.290 nan 0.000 0.425 216 F N 1.384 121.407 119.950 0.121 0.000 2.102 216 F HA -0.145 4.354 4.527 -0.047 0.000 0.298 216 F C 2.367 178.231 175.800 0.106 0.000 1.105 216 F CA 1.337 59.398 58.000 0.102 0.000 1.239 216 F CB -0.753 38.251 39.000 0.006 0.000 0.991 216 F HN 0.104 nan 8.300 nan 0.000 0.474 217 S N 0.309 116.022 115.700 0.021 0.000 2.400 217 S HA -0.214 4.228 4.470 -0.046 0.000 0.232 217 S C 2.046 176.596 174.600 -0.084 0.000 1.025 217 S CA 1.539 59.676 58.200 -0.105 0.000 0.993 217 S CB -0.279 62.841 63.200 -0.135 0.000 0.808 217 S HN 0.313 nan 8.310 nan 0.000 0.478 218 M N 0.375 119.931 119.600 -0.072 0.000 2.200 218 M HA 0.122 4.574 4.480 -0.046 0.000 0.265 218 M C 1.899 178.210 176.300 0.019 0.000 1.066 218 M CA 1.110 56.366 55.300 -0.074 0.000 1.127 218 M CB -1.052 31.360 32.600 -0.313 0.000 1.379 218 M HN 0.301 nan 8.290 nan 0.000 0.420 219 M N 0.188 119.790 119.600 0.002 0.000 2.229 219 M HA -0.103 4.350 4.480 -0.046 0.000 0.264 219 M C 1.382 177.760 176.300 0.129 0.000 1.063 219 M CA 1.135 56.439 55.300 0.006 0.000 1.114 219 M CB -1.546 30.953 32.600 -0.168 0.000 1.387 219 M HN 0.232 nan 8.290 nan 0.000 0.420 220 N N -0.582 118.178 118.700 0.099 0.000 2.573 220 N HA -0.134 4.579 4.740 -0.046 0.000 0.187 220 N C 1.371 177.004 175.510 0.204 0.000 1.107 220 N CA 0.720 53.873 53.050 0.171 0.000 0.918 220 N CB -0.143 38.311 38.487 -0.054 0.000 0.966 220 N HN 0.453 nan 8.380 nan 0.000 0.448 221 Y N 0.348 120.634 120.300 -0.023 0.000 2.422 221 Y HA 0.231 4.754 4.550 -0.046 0.000 0.291 221 Y C 1.913 177.783 175.900 -0.049 0.000 1.144 221 Y CA 0.503 58.543 58.100 -0.101 0.000 1.208 221 Y CB -0.195 38.194 38.460 -0.119 0.000 1.195 221 Y HN -0.146 nan 8.280 nan 0.000 0.535 222 L N -0.595 120.631 121.223 0.005 0.000 2.072 222 L HA -0.167 4.146 4.340 -0.046 0.000 0.205 222 L C 2.093 178.933 176.870 -0.050 0.000 1.079 222 L CA 0.710 55.519 54.840 -0.053 0.000 0.752 222 L CB -0.679 41.424 42.059 0.074 0.000 0.906 222 L HN 0.237 nan 8.230 nan 0.000 0.436 223 L N -0.031 121.213 121.223 0.035 0.000 2.005 223 L HA -0.087 4.225 4.340 -0.046 0.000 0.207 223 L C -0.181 176.709 176.870 0.034 0.000 1.072 223 L CA 2.124 57.021 54.840 0.096 0.000 0.744 223 L CB -2.035 40.166 42.059 0.236 0.000 0.895 223 L HN 0.080 nan 8.230 nan 0.000 0.433 224 P HA -0.149 nan 4.420 nan 0.000 0.219 224 P C 1.853 179.063 177.300 -0.149 0.000 1.146 224 P CA 1.203 64.231 63.100 -0.120 0.000 0.808 224 P CB -0.007 31.495 31.700 -0.330 0.000 0.779 225 L N -1.293 119.821 121.223 -0.181 0.000 2.465 225 L HA -0.058 4.254 4.340 -0.046 0.000 0.224 225 L C 1.695 178.509 176.870 -0.093 0.000 1.145 225 L CA 1.212 55.947 54.840 -0.175 0.000 0.834 225 L CB -0.510 41.393 42.059 -0.259 0.000 0.944 225 L HN -0.014 nan 8.230 nan 0.000 0.451 226 K N -0.360 120.010 120.400 -0.050 0.000 2.374 226 K HA 0.242 4.535 4.320 -0.046 0.000 0.202 226 K C 1.029 177.636 176.600 0.011 0.000 1.040 226 K CA 0.484 56.766 56.287 -0.007 0.000 1.085 226 K CB 0.986 33.501 32.500 0.024 0.000 0.873 226 K HN 0.231 nan 8.250 nan 0.000 0.539 227 G N 2.017 110.814 108.800 -0.005 0.000 2.136 227 G HA2 -0.246 3.687 3.960 -0.046 0.000 0.242 227 G HA3 -0.246 3.687 3.960 -0.046 0.000 0.242 227 G C -0.019 174.909 174.900 0.046 0.000 0.989 227 G CA -0.176 44.925 45.100 0.003 0.000 0.682 227 G HN 0.237 nan 8.290 nan 0.000 0.522 228 I N 1.387 122.014 120.570 0.095 0.000 2.339 228 I HA 0.592 4.735 4.170 -0.046 0.000 0.290 228 I C 0.934 177.176 176.117 0.208 0.000 0.994 228 I CA -0.626 60.788 61.300 0.190 0.000 1.191 228 I CB 1.681 39.852 38.000 0.285 0.000 1.343 228 I HN 0.274 nan 8.210 nan 0.000 0.458 229 A N 4.698 127.651 122.820 0.221 0.000 2.511 229 A HA 0.344 4.636 4.320 -0.046 0.000 0.242 229 A C 0.187 177.981 177.584 0.350 0.000 1.069 229 A CA 0.154 52.357 52.037 0.277 0.000 0.763 229 A CB 0.402 19.578 19.000 0.293 0.000 1.001 229 A HN 0.628 nan 8.150 nan 0.000 0.498 230 S N 2.062 118.022 115.700 0.433 0.000 2.552 230 S HA 0.707 5.149 4.470 -0.046 0.000 0.314 230 S C -0.515 174.394 174.600 0.516 0.000 1.099 230 S CA -0.575 57.922 58.200 0.496 0.000 1.070 230 S CB 0.028 63.561 63.200 0.555 0.000 0.998 230 S HN 0.604 nan 8.310 nan 0.000 0.474 231 M N 3.973 123.826 119.600 0.422 0.000 2.530 231 M HA 0.351 4.804 4.480 -0.046 0.000 0.307 231 M C -0.478 176.100 176.300 0.464 0.000 1.161 231 M CA -0.679 54.912 55.300 0.486 0.000 0.903 231 M CB 2.187 34.949 32.600 0.269 0.000 1.711 231 M HN 0.678 nan 8.290 nan 0.000 0.451 232 H N 2.850 122.201 119.070 0.469 0.000 2.726 232 H HA 0.476 5.005 4.556 -0.046 0.000 0.244 232 H C -1.484 173.854 175.328 0.017 0.000 1.669 232 H CA -0.555 55.699 56.048 0.344 0.000 1.293 232 H CB 0.264 30.383 29.762 0.594 0.000 1.640 232 H HN 0.877 nan 8.280 nan 0.000 0.553 233 C N 1.871 120.990 119.300 -0.303 0.000 3.239 233 C HA 0.661 5.093 4.460 -0.046 0.000 0.317 233 C C 0.215 175.046 174.990 -0.266 0.000 1.310 233 C CA -0.857 57.875 59.018 -0.476 0.000 1.371 233 C CB 1.329 28.477 27.740 -0.987 0.000 1.714 233 C HN 0.682 nan 8.230 nan 0.000 0.473 234 S N 1.411 116.976 115.700 -0.224 0.000 2.707 234 S HA 0.937 5.379 4.470 -0.046 0.000 0.276 234 S C -0.223 174.206 174.600 -0.284 0.000 1.179 234 S CA 0.069 58.161 58.200 -0.180 0.000 0.992 234 S CB 1.394 64.455 63.200 -0.232 0.000 1.030 234 S HN 2.594 nan 8.310 nan 0.000 0.554 235 A N 0.987 123.631 122.820 -0.294 0.000 2.577 235 A HA 0.686 4.979 4.320 -0.046 0.000 0.297 235 A C -0.998 176.510 177.584 -0.127 0.000 1.060 235 A CA -0.988 50.882 52.037 -0.278 0.000 0.697 235 A CB 0.665 19.221 19.000 -0.740 0.000 1.281 235 A HN 1.137 nan 8.150 nan 0.000 0.402 236 N N -0.532 118.152 118.700 -0.027 0.000 2.610 236 N HA 0.761 5.473 4.740 -0.046 0.000 0.264 236 N C -0.993 174.497 175.510 -0.033 0.000 1.348 236 N CA -0.849 52.188 53.050 -0.021 0.000 0.819 236 N CB 2.269 40.755 38.487 -0.001 0.000 1.521 236 N HN 0.914 nan 8.380 nan 0.000 0.497 237 V N -2.873 117.022 119.914 -0.033 0.000 2.864 237 V HA 0.886 4.979 4.120 -0.046 0.000 0.314 237 V C 0.549 176.628 176.094 -0.024 0.000 1.073 237 V CA -0.665 61.613 62.300 -0.037 0.000 0.956 237 V CB 1.119 32.921 31.823 -0.036 0.000 1.023 237 V HN 0.886 nan 8.190 nan 0.000 0.435 238 G N 0.295 109.080 108.800 -0.025 0.000 2.511 238 G HA2 0.483 4.416 3.960 -0.046 0.000 0.316 238 G HA3 0.483 4.416 3.960 -0.046 0.000 0.316 238 G C 0.169 175.059 174.900 -0.017 0.000 1.210 238 G CA -0.405 44.682 45.100 -0.021 0.000 0.969 238 G HN 0.847 nan 8.290 nan 0.000 0.492 239 E N -0.446 119.746 120.200 -0.015 0.000 2.265 239 E HA -0.107 4.216 4.350 -0.046 0.000 0.196 239 E C 1.867 178.462 176.600 -0.009 0.000 0.996 239 E CA 0.803 57.197 56.400 -0.011 0.000 0.832 239 E CB 0.083 29.777 29.700 -0.011 0.000 0.756 239 E HN 0.418 nan 8.360 nan 0.000 0.491 240 K N -0.882 119.512 120.400 -0.010 0.000 2.459 240 K HA 0.048 4.340 4.320 -0.046 0.000 0.193 240 K C 1.002 177.599 176.600 -0.005 0.000 1.030 240 K CA 0.481 56.764 56.287 -0.007 0.000 1.026 240 K CB 0.660 33.155 32.500 -0.008 0.000 0.809 240 K HN 0.195 nan 8.250 nan 0.000 0.504 241 G N 2.885 111.679 108.800 -0.009 0.000 2.141 241 G HA2 -0.208 3.724 3.960 -0.046 0.000 0.231 241 G HA3 -0.208 3.724 3.960 -0.046 0.000 0.231 241 G C -0.634 174.258 174.900 -0.014 0.000 0.984 241 G CA 0.127 45.222 45.100 -0.008 0.000 0.660 241 G HN 0.480 nan 8.290 nan 0.000 0.525 242 D N 0.701 121.088 120.400 -0.021 0.000 2.317 242 D HA 0.410 5.023 4.640 -0.046 0.000 0.252 242 D C 0.377 176.643 176.300 -0.056 0.000 1.174 242 D CA -0.411 53.571 54.000 -0.030 0.000 0.866 242 D CB 1.994 42.775 40.800 -0.031 0.000 1.127 242 D HN 0.156 nan 8.370 nan 0.000 0.467 243 V N 1.172 121.039 119.914 -0.078 0.000 2.439 243 V HA 0.605 4.697 4.120 -0.046 0.000 0.282 243 V C 0.472 176.461 176.094 -0.174 0.000 1.039 243 V CA -0.831 61.389 62.300 -0.133 0.000 0.913 243 V CB 1.054 32.764 31.823 -0.190 0.000 0.983 243 V HN 0.853 nan 8.190 nan 0.000 0.460 244 A N 4.616 127.324 122.820 -0.187 0.000 2.343 244 A HA 0.866 5.159 4.320 -0.046 0.000 0.316 244 A C -0.582 176.809 177.584 -0.322 0.000 1.104 244 A CA -0.600 51.263 52.037 -0.291 0.000 0.768 244 A CB 1.714 20.510 19.000 -0.340 0.000 1.213 244 A HN 1.235 nan 8.150 nan 0.000 0.456 245 V N -0.560 119.117 119.914 -0.395 0.000 2.513 245 V HA 0.856 4.949 4.120 -0.046 0.000 0.299 245 V C -1.164 174.744 176.094 -0.310 0.000 1.035 245 V CA -0.798 61.317 62.300 -0.307 0.000 0.889 245 V CB 0.917 32.549 31.823 -0.318 0.000 0.988 245 V HN 0.572 nan 8.190 nan 0.000 0.440 246 F N 4.251 124.064 119.950 -0.229 0.000 2.382 246 F HA 0.695 5.196 4.527 -0.044 0.000 0.361 246 F C -0.135 175.570 175.800 -0.160 0.000 1.109 246 F CA -0.989 56.943 58.000 -0.113 0.000 1.031 246 F CB 0.875 39.797 39.000 -0.130 0.000 1.234 246 F HN 0.401 nan 8.300 nan 0.000 0.445 247 F N 1.194 121.206 119.950 0.104 0.000 2.370 247 F HA 0.781 5.283 4.527 -0.041 0.000 0.319 247 F C 0.859 176.503 175.800 -0.261 0.000 1.129 247 F CA -0.266 57.704 58.000 -0.050 0.000 1.109 247 F CB 1.467 40.425 39.000 -0.070 0.000 1.262 247 F HN 0.573 nan 8.300 nan 0.000 0.534 248 G N 0.748 109.512 108.800 -0.060 0.000 2.358 248 G HA2 0.282 4.214 3.960 -0.046 0.000 0.303 248 G HA3 0.282 4.214 3.960 -0.046 0.000 0.303 248 G C -1.717 173.311 174.900 0.213 0.000 1.537 248 G CA -1.168 43.908 45.100 -0.041 0.000 0.928 248 G HN 0.605 nan 8.290 nan 0.000 0.656 249 L N 0.423 121.846 121.223 0.333 0.000 2.490 249 L HA 0.589 4.902 4.340 -0.046 0.000 0.245 249 L C 1.625 178.650 176.870 0.258 0.000 1.185 249 L CA -0.558 54.496 54.840 0.358 0.000 0.813 249 L CB 1.093 43.305 42.059 0.255 0.000 1.233 249 L HN 0.650 nan 8.230 nan 0.000 0.489 250 S N -0.173 115.697 115.700 0.285 0.000 2.552 250 S HA 0.235 4.678 4.470 -0.046 0.000 0.289 250 S C 0.963 175.636 174.600 0.121 0.000 1.304 250 S CA 0.449 58.775 58.200 0.210 0.000 1.063 250 S CB 0.110 63.440 63.200 0.217 0.000 0.848 250 S HN 0.942 nan 8.310 nan 0.000 0.499 251 G N 3.015 111.862 108.800 0.078 0.000 2.184 251 G HA2 -0.325 3.608 3.960 -0.046 0.000 0.264 251 G HA3 -0.325 3.608 3.960 -0.046 0.000 0.264 251 G C 0.867 175.783 174.900 0.026 0.000 0.975 251 G CA 1.279 46.405 45.100 0.045 0.000 0.642 251 G HN 1.317 nan 8.290 nan 0.000 0.536 252 T N -2.816 111.758 114.554 0.034 0.000 2.985 252 T HA 0.410 4.732 4.350 -0.046 0.000 0.266 252 T C 2.218 176.907 174.700 -0.018 0.000 1.076 252 T CA 1.910 64.023 62.100 0.021 0.000 1.135 252 T CB 0.262 69.161 68.868 0.052 0.000 0.890 252 T HN 2.135 nan 8.240 nan 0.000 0.480 253 G N 0.834 109.609 108.800 -0.042 0.000 2.234 253 G HA2 -0.140 3.793 3.960 -0.046 0.000 0.153 253 G HA3 -0.140 3.793 3.960 -0.046 0.000 0.153 253 G C 0.751 175.570 174.900 -0.134 0.000 1.013 253 G CA 0.132 45.183 45.100 -0.082 0.000 0.712 253 G HN 0.442 nan 8.290 nan 0.000 0.491 254 K N 0.036 120.360 120.400 -0.127 0.000 2.063 254 K HA -0.084 4.208 4.320 -0.046 0.000 0.208 254 K C 2.438 178.881 176.600 -0.262 0.000 1.048 254 K CA 1.939 58.108 56.287 -0.197 0.000 0.928 254 K CB -0.219 32.175 32.500 -0.177 0.000 0.713 254 K HN 0.324 nan 8.250 nan 0.000 0.442 255 T N 0.296 114.741 114.554 -0.182 0.000 2.809 255 T HA -0.120 4.203 4.350 -0.046 0.000 0.260 255 T C 2.169 176.769 174.700 -0.165 0.000 1.039 255 T CA 1.807 63.809 62.100 -0.162 0.000 1.141 255 T CB -0.346 68.456 68.868 -0.110 0.000 0.869 255 T HN 0.501 nan 8.240 nan 0.000 0.437 256 T N 1.466 115.931 114.554 -0.148 0.000 2.788 256 T HA 0.029 4.352 4.350 -0.046 0.000 0.268 256 T C 1.977 176.568 174.700 -0.182 0.000 1.044 256 T CA 0.886 62.904 62.100 -0.137 0.000 1.139 256 T CB -0.610 68.191 68.868 -0.113 0.000 0.867 256 T HN 0.294 nan 8.240 nan 0.000 0.454 257 L N 1.630 122.702 121.223 -0.251 0.000 2.209 257 L HA 0.094 4.407 4.340 -0.046 0.000 0.207 257 L C 3.135 179.701 176.870 -0.506 0.000 1.094 257 L CA 1.139 55.787 54.840 -0.320 0.000 0.790 257 L CB -0.520 41.366 42.059 -0.289 0.000 0.932 257 L HN 0.464 nan 8.230 nan 0.000 0.447 258 S N -2.050 113.261 115.700 -0.648 0.000 2.489 258 S HA -0.056 4.386 4.470 -0.046 0.000 0.228 258 S C 1.144 175.563 174.600 -0.302 0.000 0.995 258 S CA 0.281 58.089 58.200 -0.654 0.000 0.934 258 S CB -0.580 62.253 63.200 -0.612 0.000 0.771 258 S HN 0.248 nan 8.310 nan 0.000 0.522 259 T N 3.514 117.933 114.554 -0.225 0.000 3.455 259 T HA 0.309 4.631 4.350 -0.046 0.000 0.286 259 T C -0.850 173.778 174.700 -0.119 0.000 1.157 259 T CA -0.185 61.836 62.100 -0.131 0.000 1.090 259 T CB -0.182 68.632 68.868 -0.091 0.000 1.112 259 T HN 0.332 nan 8.240 nan 0.000 0.779 260 D N 3.290 123.626 120.400 -0.107 0.000 2.481 260 D HA 0.296 4.909 4.640 -0.046 0.000 0.246 260 D C -1.336 174.929 176.300 -0.059 0.000 1.109 260 D CA -2.518 51.433 54.000 -0.082 0.000 0.845 260 D CB 2.054 42.808 40.800 -0.077 0.000 1.160 260 D HN 0.049 nan 8.370 nan 0.000 0.534 261 P HA -0.175 nan 4.420 nan 0.000 0.218 261 P C 0.680 177.959 177.300 -0.035 0.000 1.146 261 P CA 1.011 64.085 63.100 -0.043 0.000 0.813 261 P CB 0.473 32.147 31.700 -0.043 0.000 0.778 262 K N -0.827 119.552 120.400 -0.035 0.000 2.296 262 K HA 0.027 4.319 4.320 -0.046 0.000 0.200 262 K C 1.190 177.775 176.600 -0.025 0.000 1.048 262 K CA 0.561 56.831 56.287 -0.029 0.000 0.966 262 K CB 0.073 32.556 32.500 -0.028 0.000 0.754 262 K HN 0.200 nan 8.250 nan 0.000 0.466 263 R N 0.463 120.947 120.500 -0.026 0.000 2.803 263 R HA 0.340 4.652 4.340 -0.046 0.000 0.276 263 R C -0.702 175.584 176.300 -0.023 0.000 0.978 263 R CA -0.868 55.219 56.100 -0.021 0.000 0.939 263 R CB 1.746 32.039 30.300 -0.012 0.000 1.179 263 R HN -0.086 nan 8.270 nan 0.000 0.472 264 R N 1.833 122.323 120.500 -0.018 0.000 2.248 264 R HA 0.143 4.456 4.340 -0.046 0.000 0.328 264 R C -0.192 176.098 176.300 -0.017 0.000 1.067 264 R CA -0.450 55.642 56.100 -0.014 0.000 0.924 264 R CB 0.538 30.833 30.300 -0.008 0.000 1.013 264 R HN 0.224 nan 8.270 nan 0.000 0.454 265 L N 5.973 127.186 121.223 -0.017 0.000 2.418 265 L HA 0.034 4.347 4.340 -0.046 0.000 0.274 265 L C 0.737 177.608 176.870 0.002 0.000 1.135 265 L CA 0.775 55.602 54.840 -0.021 0.000 0.870 265 L CB 0.462 42.509 42.059 -0.021 0.000 1.154 265 L HN 0.813 nan 8.230 nan 0.000 0.462 266 I N 4.357 124.928 120.570 0.002 0.000 2.429 266 I HA 0.147 4.289 4.170 -0.046 0.000 0.247 266 I C 1.163 177.355 176.117 0.125 0.000 1.099 266 I CA 0.738 62.066 61.300 0.047 0.000 1.422 266 I CB 0.119 38.124 38.000 0.008 0.000 1.112 266 I HN 0.730 nan 8.210 nan 0.000 0.430 267 G N 0.070 108.980 108.800 0.184 0.000 2.559 267 G HA2 0.252 4.185 3.960 -0.046 0.000 0.291 267 G HA3 0.252 4.185 3.960 -0.046 0.000 0.291 267 G C -1.263 173.700 174.900 0.106 0.000 1.424 267 G CA 0.104 45.299 45.100 0.158 0.000 0.786 267 G HN 0.150 nan 8.290 nan 0.000 0.485 268 D N -1.981 118.416 120.400 -0.006 0.000 2.520 268 D HA 0.203 4.815 4.640 -0.046 0.000 0.223 268 D C 0.390 176.624 176.300 -0.111 0.000 1.186 268 D CA 0.370 54.327 54.000 -0.073 0.000 0.821 268 D CB 1.418 42.151 40.800 -0.112 0.000 1.072 268 D HN 0.388 nan 8.370 nan 0.000 0.518 269 D N -0.378 119.938 120.400 -0.140 0.000 1.979 269 D HA 0.076 4.688 4.640 -0.046 0.000 0.399 269 D C -0.732 175.353 176.300 -0.357 0.000 1.016 269 D CA 0.215 54.080 54.000 -0.226 0.000 0.928 269 D CB 0.794 41.467 40.800 -0.213 0.000 1.739 269 D HN 0.051 nan 8.370 nan 0.000 0.537 270 E N -0.156 119.696 120.200 -0.580 0.000 2.265 270 E HA 0.480 4.803 4.350 -0.046 0.000 0.262 270 E C -1.374 174.482 176.600 -1.240 0.000 0.889 270 E CA -0.561 55.325 56.400 -0.857 0.000 0.789 270 E CB 1.869 31.003 29.700 -0.943 0.000 1.221 270 E HN 0.190 nan 8.360 nan 0.000 0.414 271 H N 0.234 118.693 119.070 -1.018 0.000 2.928 271 H HA 0.670 5.199 4.556 -0.045 0.000 0.371 271 H C -0.113 174.541 175.328 -1.124 0.000 1.186 271 H CA -0.833 54.536 56.048 -1.132 0.000 1.134 271 H CB 2.125 31.502 29.762 -0.642 0.000 1.824 271 H HN 0.557 nan 8.280 nan 0.000 0.554 272 G N -0.278 107.832 108.800 -1.150 0.000 2.537 272 G HA2 0.403 4.336 3.960 -0.046 0.000 0.323 272 G HA3 0.403 4.336 3.960 -0.046 0.000 0.323 272 G C -1.716 172.899 174.900 -0.474 0.000 1.207 272 G CA -0.558 44.092 45.100 -0.750 0.000 0.976 272 G HN 0.468 nan 8.290 nan 0.000 0.487 273 W N 2.421 123.645 121.300 -0.127 0.000 2.728 273 W HA 0.387 5.019 4.660 -0.047 0.000 0.324 273 W C -1.114 175.540 176.519 0.224 0.000 1.012 273 W CA -1.623 55.759 57.345 0.063 0.000 1.279 273 W CB 1.244 30.742 29.460 0.065 0.000 1.289 273 W HN 0.776 nan 8.180 nan 0.000 0.418 274 D N 1.559 122.363 120.400 0.673 0.000 2.589 274 D HA 0.249 4.862 4.640 -0.046 0.000 0.268 274 D C 0.690 177.213 176.300 0.373 0.000 1.182 274 D CA -0.167 54.098 54.000 0.441 0.000 1.087 274 D CB 0.516 41.549 40.800 0.388 0.000 1.186 274 D HN 0.082 nan 8.370 nan 0.000 0.620 275 D N -0.829 119.729 120.400 0.264 0.000 2.219 275 D HA -0.080 4.532 4.640 -0.046 0.000 0.205 275 D C 0.908 177.396 176.300 0.313 0.000 0.970 275 D CA 0.978 55.149 54.000 0.285 0.000 0.851 275 D CB -0.064 40.837 40.800 0.169 0.000 0.943 275 D HN 0.336 nan 8.370 nan 0.000 0.488 276 D N -0.539 119.952 120.400 0.153 0.000 2.271 276 D HA 0.210 4.822 4.640 -0.046 0.000 0.206 276 D C 1.426 177.586 176.300 -0.233 0.000 0.967 276 D CA 0.960 54.986 54.000 0.044 0.000 0.867 276 D CB 0.779 41.601 40.800 0.037 0.000 0.960 276 D HN 0.271 nan 8.370 nan 0.000 0.509 277 G N -0.793 107.857 108.800 -0.250 0.000 2.332 277 G HA2 0.043 3.976 3.960 -0.046 0.000 0.265 277 G HA3 0.043 3.976 3.960 -0.046 0.000 0.265 277 G C -1.479 173.363 174.900 -0.096 0.000 1.329 277 G CA -0.559 44.295 45.100 -0.410 0.000 0.949 277 G HN -0.019 nan 8.290 nan 0.000 0.476 278 V N 1.307 121.029 119.914 -0.319 0.000 2.498 278 V HA 0.649 4.741 4.120 -0.046 0.000 0.279 278 V C -0.088 176.021 176.094 0.024 0.000 1.048 278 V CA 0.160 62.283 62.300 -0.296 0.000 0.967 278 V CB 0.149 31.635 31.823 -0.561 0.000 0.988 278 V HN 1.043 nan 8.190 nan 0.000 0.473 279 F N 2.173 122.125 119.950 0.002 0.000 2.565 279 F HA 0.548 5.048 4.527 -0.045 0.000 0.313 279 F C -0.414 175.417 175.800 0.053 0.000 1.091 279 F CA -1.223 56.813 58.000 0.061 0.000 0.915 279 F CB 1.263 40.315 39.000 0.087 0.000 1.208 279 F HN 0.430 nan 8.300 nan 0.000 0.453 280 N N 1.742 120.534 118.700 0.153 0.000 2.525 280 N HA 0.191 4.903 4.740 -0.046 0.000 0.271 280 N C -0.044 175.529 175.510 0.106 0.000 1.194 280 N CA -0.538 52.383 53.050 -0.215 0.000 0.964 280 N CB 0.626 39.035 38.487 -0.130 0.000 1.126 280 N HN 0.593 nan 8.380 nan 0.000 0.452 281 F N 0.839 120.650 119.950 -0.231 0.000 2.446 281 F HA 0.189 4.689 4.527 -0.045 0.000 0.292 281 F C 0.879 176.616 175.800 -0.105 0.000 1.096 281 F CA 0.316 58.274 58.000 -0.069 0.000 1.438 281 F CB -0.304 38.618 39.000 -0.131 0.000 1.107 281 F HN 0.470 nan 8.300 nan 0.000 0.546 282 E N -1.077 119.089 120.200 -0.056 0.000 2.267 282 E HA 0.506 4.829 4.350 -0.046 0.000 0.258 282 E C 0.710 177.250 176.600 -0.101 0.000 1.074 282 E CA -0.117 56.164 56.400 -0.198 0.000 0.915 282 E CB 0.867 30.349 29.700 -0.362 0.000 1.186 282 E HN 0.086 nan 8.360 nan 0.000 0.439 283 G N -0.266 108.461 108.800 -0.122 0.000 3.441 283 G HA2 0.427 4.360 3.960 -0.046 0.000 0.263 283 G HA3 0.427 4.360 3.960 -0.046 0.000 0.263 283 G C 0.113 174.959 174.900 -0.090 0.000 1.014 283 G CA 0.333 45.415 45.100 -0.030 0.000 0.833 283 G HN 0.539 nan 8.290 nan 0.000 0.514 284 G N -1.355 107.324 108.800 -0.202 0.000 2.663 284 G HA2 0.467 4.400 3.960 -0.046 0.000 0.299 284 G HA3 0.467 4.400 3.960 -0.046 0.000 0.299 284 G C -1.504 173.200 174.900 -0.326 0.000 1.372 284 G CA -0.449 44.498 45.100 -0.256 0.000 0.781 284 G HN 0.245 nan 8.290 nan 0.000 0.491 285 C N -1.161 117.853 119.300 -0.478 0.000 2.614 285 C HA 0.727 5.160 4.460 -0.046 0.000 0.320 285 C C -1.267 173.338 174.990 -0.642 0.000 1.200 285 C CA -0.599 58.099 59.018 -0.533 0.000 1.700 285 C CB 1.399 28.866 27.740 -0.454 0.000 2.275 285 C HN 0.620 nan 8.230 nan 0.000 0.492 286 Y N 1.880 121.868 120.300 -0.519 0.000 2.705 286 Y HA 0.589 5.111 4.550 -0.046 0.000 0.355 286 Y C 0.200 175.969 175.900 -0.219 0.000 1.039 286 Y CA -0.811 57.072 58.100 -0.362 0.000 1.233 286 Y CB 0.133 38.462 38.460 -0.218 0.000 1.103 286 Y HN 0.877 nan 8.280 nan 0.000 0.624 287 A N 4.431 127.096 122.820 -0.258 0.000 2.322 287 A HA 0.526 4.818 4.320 -0.046 0.000 0.269 287 A C -0.244 177.220 177.584 -0.201 0.000 1.094 287 A CA -0.691 51.251 52.037 -0.159 0.000 0.807 287 A CB 0.527 19.536 19.000 0.015 0.000 1.047 287 A HN 0.660 nan 8.150 nan 0.000 0.487 288 K N 0.361 120.676 120.400 -0.142 0.000 2.174 288 K HA 0.369 4.661 4.320 -0.046 0.000 0.275 288 K C 0.671 177.234 176.600 -0.061 0.000 1.015 288 K CA 0.409 56.628 56.287 -0.113 0.000 0.933 288 K CB 0.970 33.422 32.500 -0.079 0.000 1.025 288 K HN 0.812 nan 8.250 nan 0.000 0.463 289 T N -1.507 113.039 114.554 -0.014 0.000 3.040 289 T HA 0.148 4.471 4.350 -0.046 0.000 0.266 289 T C 0.537 175.293 174.700 0.095 0.000 1.005 289 T CA -0.429 61.692 62.100 0.035 0.000 0.906 289 T CB -0.322 68.663 68.868 0.195 0.000 1.082 289 T HN 0.364 nan 8.240 nan 0.000 0.531 290 I N 1.515 122.125 120.570 0.067 0.000 2.683 290 I HA 0.274 4.417 4.170 -0.046 0.000 0.286 290 I C 0.774 176.927 176.117 0.060 0.000 1.175 290 I CA -0.379 60.970 61.300 0.081 0.000 1.429 290 I CB -0.410 37.620 38.000 0.050 0.000 1.371 290 I HN 0.205 nan 8.210 nan 0.000 0.569 291 K N 1.704 122.160 120.400 0.093 0.000 2.975 291 K HA -0.220 4.072 4.320 -0.046 0.000 0.257 291 K C -0.120 176.483 176.600 0.005 0.000 1.005 291 K CA 0.383 56.708 56.287 0.063 0.000 0.738 291 K CB -1.296 31.225 32.500 0.035 0.000 1.236 291 K HN 0.598 nan 8.250 nan 0.000 0.483 292 L N 0.955 122.151 121.223 -0.046 0.000 2.513 292 L HA 0.063 4.375 4.340 -0.046 0.000 0.272 292 L C 0.215 176.991 176.870 -0.158 0.000 1.187 292 L CA 0.790 55.516 54.840 -0.190 0.000 0.895 292 L CB 1.247 43.012 42.059 -0.490 0.000 1.147 292 L HN 0.159 nan 8.230 nan 0.000 0.483 293 S N 4.050 119.675 115.700 -0.124 0.000 2.433 293 S HA 0.346 4.789 4.470 -0.046 0.000 0.310 293 S C 0.901 175.395 174.600 -0.177 0.000 1.097 293 S CA -0.534 57.592 58.200 -0.123 0.000 1.103 293 S CB 0.816 63.960 63.200 -0.094 0.000 0.992 293 S HN 0.820 nan 8.310 nan 0.000 0.469 294 K N 3.244 123.456 120.400 -0.313 0.000 2.283 294 K HA -0.010 4.283 4.320 -0.046 0.000 0.202 294 K C 0.897 177.323 176.600 -0.290 0.000 1.048 294 K CA 1.193 57.180 56.287 -0.501 0.000 0.948 294 K CB -0.031 31.779 32.500 -1.150 0.000 0.742 294 K HN 0.461 nan 8.250 nan 0.000 0.458 295 E N 1.551 121.624 120.200 -0.211 0.000 2.051 295 E HA -0.018 4.305 4.350 -0.046 0.000 0.189 295 E C 2.126 178.657 176.600 -0.116 0.000 0.979 295 E CA 1.400 57.713 56.400 -0.146 0.000 0.803 295 E CB -0.252 29.379 29.700 -0.116 0.000 0.761 295 E HN 0.439 nan 8.360 nan 0.000 0.451 296 A N 0.724 123.479 122.820 -0.109 0.000 1.929 296 A HA -0.091 4.202 4.320 -0.046 0.000 0.216 296 A C 0.722 178.252 177.584 -0.090 0.000 1.176 296 A CA 1.072 53.054 52.037 -0.092 0.000 0.628 296 A CB -0.025 18.924 19.000 -0.086 0.000 0.816 296 A HN 0.136 nan 8.150 nan 0.000 0.444 297 E N -0.570 119.573 120.200 -0.095 0.000 3.374 297 E HA 0.135 4.458 4.350 -0.046 0.000 0.223 297 E C -2.191 174.373 176.600 -0.061 0.000 1.210 297 E CA -1.674 54.679 56.400 -0.078 0.000 0.987 297 E CB 1.241 30.895 29.700 -0.076 0.000 1.322 297 E HN 0.378 nan 8.360 nan 0.000 0.404 298 P HA -0.161 nan 4.420 nan 0.000 0.217 298 P C 0.783 178.071 177.300 -0.020 0.000 1.150 298 P CA 1.166 64.232 63.100 -0.056 0.000 0.832 298 P CB 0.578 32.232 31.700 -0.078 0.000 0.787 299 E N 0.182 120.355 120.200 -0.046 0.000 2.051 299 E HA -0.099 4.224 4.350 -0.046 0.000 0.192 299 E C 2.252 178.797 176.600 -0.093 0.000 0.991 299 E CA 0.985 57.346 56.400 -0.065 0.000 0.799 299 E CB -1.045 28.614 29.700 -0.068 0.000 0.748 299 E HN 0.279 nan 8.360 nan 0.000 0.449 300 I N -0.258 120.271 120.570 -0.069 0.000 2.252 300 I HA -0.266 3.876 4.170 -0.046 0.000 0.245 300 I C 2.106 178.165 176.117 -0.096 0.000 1.102 300 I CA 1.042 62.293 61.300 -0.083 0.000 1.385 300 I CB -0.183 37.809 38.000 -0.014 0.000 1.064 300 I HN 0.147 nan 8.210 nan 0.000 0.414 301 Y N 2.022 122.221 120.300 -0.167 0.000 2.181 301 Y HA -0.260 4.263 4.550 -0.046 0.000 0.288 301 Y C 2.042 177.868 175.900 -0.124 0.000 1.146 301 Y CA 1.986 59.986 58.100 -0.167 0.000 1.164 301 Y CB -0.466 37.892 38.460 -0.170 0.000 0.982 301 Y HN 0.207 nan 8.280 nan 0.000 0.515 302 N N -0.305 118.437 118.700 0.071 0.000 2.512 302 N HA -0.026 4.687 4.740 -0.046 0.000 0.183 302 N C 1.627 177.049 175.510 -0.147 0.000 1.073 302 N CA 0.519 53.564 53.050 -0.007 0.000 0.911 302 N CB -0.109 38.379 38.487 0.002 0.000 0.964 302 N HN 0.410 nan 8.380 nan 0.000 0.447 303 A N 0.650 123.319 122.820 -0.253 0.000 2.119 303 A HA 0.099 4.391 4.320 -0.046 0.000 0.216 303 A C 0.880 178.358 177.584 -0.177 0.000 1.152 303 A CA 0.208 52.020 52.037 -0.375 0.000 0.708 303 A CB -0.184 18.193 19.000 -1.039 0.000 0.805 303 A HN 0.185 nan 8.150 nan 0.000 0.460 304 I N 2.274 122.738 120.570 -0.176 0.000 2.349 304 I HA 0.175 4.317 4.170 -0.046 0.000 0.302 304 I C 0.649 176.735 176.117 -0.052 0.000 1.180 304 I CA 0.012 61.263 61.300 -0.082 0.000 1.405 304 I CB -0.455 37.457 38.000 -0.148 0.000 1.474 304 I HN 0.461 nan 8.210 nan 0.000 0.632 305 R N 4.167 124.691 120.500 0.041 0.000 2.844 305 R HA 0.516 4.829 4.340 -0.046 0.000 0.264 305 R C -0.515 175.859 176.300 0.122 0.000 1.077 305 R CA -1.196 54.927 56.100 0.039 0.000 0.953 305 R CB 0.924 31.202 30.300 -0.038 0.000 1.272 305 R HN 0.186 nan 8.270 nan 0.000 0.447 306 R N 0.549 121.103 120.500 0.091 0.000 2.538 306 R HA -0.110 4.203 4.340 -0.046 0.000 0.273 306 R C -0.591 175.809 176.300 0.166 0.000 0.967 306 R CA 2.105 58.274 56.100 0.115 0.000 1.101 306 R CB -0.059 30.229 30.300 -0.020 0.000 0.908 306 R HN 0.832 nan 8.270 nan 0.000 0.411 307 D N -1.114 119.416 120.400 0.217 0.000 2.330 307 D HA -0.151 4.462 4.640 -0.046 0.000 0.168 307 D C -0.543 175.885 176.300 0.214 0.000 0.992 307 D CA 1.642 55.762 54.000 0.200 0.000 1.025 307 D CB -1.111 39.570 40.800 -0.198 0.000 1.089 307 D HN 0.658 nan 8.370 nan 0.000 0.487 308 A N 0.167 123.062 122.820 0.126 0.000 2.340 308 A HA 0.607 4.899 4.320 -0.046 0.000 0.268 308 A C -0.249 177.375 177.584 0.066 0.000 1.100 308 A CA -0.213 51.849 52.037 0.041 0.000 0.803 308 A CB 0.817 19.874 19.000 0.096 0.000 1.043 308 A HN 0.177 nan 8.150 nan 0.000 0.488 309 L N 2.834 124.029 121.223 -0.046 0.000 2.318 309 L HA 0.493 4.806 4.340 -0.046 0.000 0.277 309 L C -0.744 176.120 176.870 -0.010 0.000 1.008 309 L CA -0.144 54.654 54.840 -0.069 0.000 0.846 309 L CB 0.764 42.661 42.059 -0.270 0.000 1.220 309 L HN 0.652 nan 8.230 nan 0.000 0.423 310 L N 4.334 125.556 121.223 -0.002 0.000 2.397 310 L HA 0.370 4.683 4.340 -0.046 0.000 0.271 310 L C 0.074 176.905 176.870 -0.067 0.000 1.148 310 L CA -0.006 54.831 54.840 -0.004 0.000 0.825 310 L CB 0.711 42.764 42.059 -0.009 0.000 1.117 310 L HN 0.584 nan 8.230 nan 0.000 0.456 311 E N 2.122 122.296 120.200 -0.042 0.000 2.224 311 E HA 0.252 4.574 4.350 -0.046 0.000 0.265 311 E C -0.365 176.205 176.600 -0.050 0.000 0.878 311 E CA -0.536 55.815 56.400 -0.082 0.000 0.759 311 E CB 1.373 31.066 29.700 -0.010 0.000 1.164 311 E HN 0.609 nan 8.360 nan 0.000 0.414 312 N N -0.444 118.205 118.700 -0.086 0.000 2.732 312 N HA -0.231 4.481 4.740 -0.046 0.000 0.250 312 N C 0.194 175.675 175.510 -0.049 0.000 1.097 312 N CA 0.798 53.813 53.050 -0.059 0.000 0.812 312 N CB -1.273 37.200 38.487 -0.024 0.000 1.148 312 N HN 0.322 nan 8.380 nan 0.000 0.572 313 V N -1.453 118.425 119.914 -0.059 0.000 3.003 313 V HA 0.477 4.569 4.120 -0.046 0.000 0.305 313 V C 1.073 177.108 176.094 -0.099 0.000 1.078 313 V CA 0.010 62.264 62.300 -0.076 0.000 1.083 313 V CB 1.561 33.313 31.823 -0.119 0.000 1.039 313 V HN 0.231 nan 8.190 nan 0.000 0.481 314 T N 1.974 116.462 114.554 -0.109 0.000 2.733 314 T HA 0.589 4.911 4.350 -0.046 0.000 0.294 314 T C -0.271 174.351 174.700 -0.129 0.000 0.956 314 T CA -0.148 61.894 62.100 -0.097 0.000 0.987 314 T CB 0.652 69.478 68.868 -0.069 0.000 0.920 314 T HN 1.781 nan 8.240 nan 0.000 0.470 315 V N 2.744 122.594 119.914 -0.108 0.000 2.370 315 V HA 0.612 4.704 4.120 -0.046 0.000 0.279 315 V C 0.462 176.510 176.094 -0.077 0.000 1.029 315 V CA -1.235 60.999 62.300 -0.109 0.000 0.870 315 V CB 0.467 32.233 31.823 -0.096 0.000 0.984 315 V HN 0.933 nan 8.190 nan 0.000 0.451 316 R N 2.604 123.060 120.500 -0.073 0.000 2.822 316 R HA 0.385 4.697 4.340 -0.046 0.000 0.277 316 R C 1.906 178.182 176.300 -0.039 0.000 1.102 316 R CA 0.604 56.675 56.100 -0.050 0.000 1.207 316 R CB 0.262 30.536 30.300 -0.043 0.000 1.139 316 R HN 0.962 nan 8.270 nan 0.000 0.557 317 E N 1.322 121.505 120.200 -0.029 0.000 2.085 317 E HA -0.215 4.107 4.350 -0.046 0.000 0.194 317 E C 1.149 177.738 176.600 -0.019 0.000 0.994 317 E CA 1.892 58.279 56.400 -0.022 0.000 0.801 317 E CB -0.818 28.872 29.700 -0.017 0.000 0.743 317 E HN 0.822 nan 8.360 nan 0.000 0.453 318 D N -1.575 118.814 120.400 -0.017 0.000 2.371 318 D HA 0.223 4.835 4.640 -0.046 0.000 0.234 318 D C 1.443 177.734 176.300 -0.014 0.000 1.049 318 D CA 0.990 54.983 54.000 -0.012 0.000 0.907 318 D CB -0.312 40.483 40.800 -0.008 0.000 0.891 318 D HN 0.887 nan 8.370 nan 0.000 0.531 319 G N 0.064 108.850 108.800 -0.024 0.000 2.199 319 G HA2 -0.296 3.637 3.960 -0.046 0.000 0.254 319 G HA3 -0.296 3.637 3.960 -0.046 0.000 0.254 319 G C 0.538 175.412 174.900 -0.043 0.000 0.982 319 G CA 0.569 45.652 45.100 -0.029 0.000 0.632 319 G HN 0.805 nan 8.290 nan 0.000 0.529 320 T N -0.173 114.356 114.554 -0.042 0.000 2.913 320 T HA 0.640 4.963 4.350 -0.046 0.000 0.297 320 T C 0.563 175.192 174.700 -0.117 0.000 1.029 320 T CA -0.388 61.678 62.100 -0.056 0.000 1.104 320 T CB 1.722 70.575 68.868 -0.025 0.000 0.964 320 T HN 0.527 nan 8.240 nan 0.000 0.532 321 I N 2.209 122.658 120.570 -0.202 0.000 2.396 321 I HA 0.258 4.401 4.170 -0.046 0.000 0.292 321 I C 0.231 176.126 176.117 -0.370 0.000 0.999 321 I CA -0.641 60.425 61.300 -0.390 0.000 1.310 321 I CB 1.111 38.644 38.000 -0.779 0.000 1.404 321 I HN 0.648 nan 8.210 nan 0.000 0.496 322 D N 5.796 126.025 120.400 -0.285 0.000 2.499 322 D HA 0.197 4.809 4.640 -0.046 0.000 0.225 322 D C 0.679 176.909 176.300 -0.117 0.000 1.124 322 D CA -0.378 53.541 54.000 -0.135 0.000 0.938 322 D CB 0.315 41.074 40.800 -0.068 0.000 1.014 322 D HN 0.284 nan 8.370 nan 0.000 0.517 323 F N 0.879 120.843 119.950 0.022 0.000 2.307 323 F HA -0.111 4.389 4.527 -0.045 0.000 0.301 323 F C 1.827 177.635 175.800 0.014 0.000 1.076 323 F CA 0.830 58.843 58.000 0.021 0.000 1.383 323 F CB 0.018 39.046 39.000 0.045 0.000 1.055 323 F HN 0.295 nan 8.300 nan 0.000 0.526 324 D N -0.806 119.698 120.400 0.174 0.000 2.317 324 D HA -0.080 4.532 4.640 -0.046 0.000 0.211 324 D C 0.459 176.796 176.300 0.061 0.000 0.966 324 D CA 0.616 54.678 54.000 0.104 0.000 0.876 324 D CB -0.446 40.401 40.800 0.079 0.000 0.927 324 D HN 0.146 nan 8.370 nan 0.000 0.519 325 D N -0.104 120.320 120.400 0.040 0.000 2.338 325 D HA 0.252 4.864 4.640 -0.046 0.000 0.255 325 D C 0.928 177.237 176.300 0.015 0.000 1.237 325 D CA -0.008 54.001 54.000 0.015 0.000 0.883 325 D CB 0.761 41.556 40.800 -0.009 0.000 1.087 325 D HN 0.040 nan 8.370 nan 0.000 0.485 326 G N 2.227 111.035 108.800 0.014 0.000 3.805 326 G HA2 0.030 3.962 3.960 -0.046 0.000 0.290 326 G HA3 0.030 3.962 3.960 -0.046 0.000 0.290 326 G C 1.265 176.165 174.900 -0.001 0.000 1.077 326 G CA -0.286 44.821 45.100 0.011 0.000 0.852 326 G HN 0.443 nan 8.290 nan 0.000 0.531 327 S N 0.438 116.134 115.700 -0.007 0.000 2.359 327 S HA -0.149 4.293 4.470 -0.046 0.000 0.224 327 S C 2.175 176.763 174.600 -0.019 0.000 1.035 327 S CA 1.502 59.695 58.200 -0.013 0.000 1.018 327 S CB -0.031 63.160 63.200 -0.014 0.000 0.876 327 S HN 0.559 nan 8.310 nan 0.000 0.448 328 K N 0.011 120.397 120.400 -0.022 0.000 2.076 328 K HA 0.008 4.300 4.320 -0.046 0.000 0.204 328 K C 0.538 177.119 176.600 -0.032 0.000 1.051 328 K CA 1.086 57.355 56.287 -0.030 0.000 0.949 328 K CB 0.230 32.710 32.500 -0.033 0.000 0.726 328 K HN 0.296 nan 8.250 nan 0.000 0.443 329 T N -1.337 113.205 114.554 -0.021 0.000 2.907 329 T HA 0.118 4.440 4.350 -0.046 0.000 0.344 329 T C -1.036 173.662 174.700 -0.003 0.000 1.675 329 T CA -0.651 61.438 62.100 -0.018 0.000 1.076 329 T CB 1.623 70.477 68.868 -0.023 0.000 1.483 329 T HN 0.067 nan 8.240 nan 0.000 0.487 330 E N 1.208 121.408 120.200 -0.000 0.000 2.385 330 E HA 0.189 4.512 4.350 -0.046 0.000 0.194 330 E C 1.187 177.795 176.600 0.013 0.000 1.013 330 E CA 0.255 56.663 56.400 0.012 0.000 0.866 330 E CB 0.179 29.889 29.700 0.015 0.000 0.832 330 E HN 0.515 nan 8.360 nan 0.000 0.500 331 N N 1.344 120.049 118.700 0.007 0.000 2.623 331 N HA -0.020 4.693 4.740 -0.046 0.000 0.263 331 N C -0.706 174.817 175.510 0.020 0.000 1.218 331 N CA -0.050 53.007 53.050 0.013 0.000 0.949 331 N CB 0.052 38.547 38.487 0.013 0.000 1.270 331 N HN 0.054 nan 8.380 nan 0.000 0.507 332 T N -0.947 113.616 114.554 0.014 0.000 2.901 332 T HA 0.324 4.646 4.350 -0.046 0.000 0.301 332 T C 0.318 175.005 174.700 -0.023 0.000 1.012 332 T CA -0.437 61.673 62.100 0.017 0.000 1.135 332 T CB 1.696 70.589 68.868 0.042 0.000 0.936 332 T HN 0.115 nan 8.240 nan 0.000 0.539 333 R N 0.892 121.368 120.500 -0.040 0.000 2.947 333 R HA 0.858 5.171 4.340 -0.046 0.000 0.253 333 R C -1.387 174.891 176.300 -0.037 0.000 1.208 333 R CA -1.019 54.985 56.100 -0.159 0.000 1.012 333 R CB 1.768 31.802 30.300 -0.444 0.000 1.267 333 R HN 0.586 nan 8.270 nan 0.000 0.473 334 V N 0.878 120.765 119.914 -0.046 0.000 2.809 334 V HA 0.329 4.421 4.120 -0.046 0.000 0.290 334 V C -1.139 174.976 176.094 0.034 0.000 1.305 334 V CA -0.369 61.968 62.300 0.061 0.000 0.939 334 V CB 1.982 33.874 31.823 0.115 0.000 1.081 334 V HN 0.954 nan 8.190 nan 0.000 0.439 335 S N 6.401 122.122 115.700 0.036 0.000 2.651 335 S HA 0.994 5.436 4.470 -0.046 0.000 0.291 335 S C -0.972 173.480 174.600 -0.246 0.000 1.141 335 S CA -0.449 57.634 58.200 -0.195 0.000 1.027 335 S CB 1.880 64.916 63.200 -0.273 0.000 1.043 335 S HN 1.736 nan 8.310 nan 0.000 0.530 336 Y N -2.484 117.662 120.300 -0.257 0.000 2.565 336 Y HA 0.682 5.204 4.550 -0.046 0.000 0.330 336 Y C -3.339 172.282 175.900 -0.466 0.000 1.150 336 Y CA -2.769 55.069 58.100 -0.436 0.000 1.055 336 Y CB 0.190 38.372 38.460 -0.464 0.000 1.337 336 Y HN 0.505 nan 8.280 nan 0.000 0.457 337 P HA 0.098 nan 4.420 nan 0.000 0.269 337 P C 0.904 178.016 177.300 -0.312 0.000 1.215 337 P CA -0.112 62.746 63.100 -0.404 0.000 0.780 337 P CB 1.852 33.152 31.700 -0.666 0.000 0.898 338 I N 2.353 122.842 120.570 -0.136 0.000 2.335 338 I HA -0.299 3.843 4.170 -0.046 0.000 0.251 338 I C 2.017 178.162 176.117 0.048 0.000 1.129 338 I CA 1.298 62.601 61.300 0.004 0.000 1.402 338 I CB -0.365 37.654 38.000 0.032 0.000 1.069 338 I HN 0.356 nan 8.210 nan 0.000 0.424 339 Y N -1.300 119.070 120.300 0.115 0.000 2.716 339 Y HA -0.161 4.361 4.550 -0.046 0.000 0.302 339 Y C 2.027 177.994 175.900 0.110 0.000 1.160 339 Y CA 0.859 59.017 58.100 0.096 0.000 1.362 339 Y CB -1.893 36.614 38.460 0.078 0.000 0.988 339 Y HN 0.276 nan 8.280 nan 0.000 0.546 340 H N 0.073 119.007 119.070 -0.227 0.000 2.559 340 H HA 0.104 4.632 4.556 -0.046 0.000 0.273 340 H C -0.071 175.138 175.328 -0.198 0.000 1.000 340 H CA -0.017 55.894 56.048 -0.229 0.000 1.195 340 H CB 0.424 29.947 29.762 -0.399 0.000 1.368 340 H HN 0.193 nan 8.280 nan 0.000 0.592 341 I N 1.459 122.026 120.570 -0.006 0.000 2.336 341 I HA -0.032 4.110 4.170 -0.046 0.000 0.292 341 I C 0.844 176.963 176.117 0.003 0.000 0.991 341 I CA -0.435 60.846 61.300 -0.032 0.000 1.227 341 I CB 1.571 39.572 38.000 0.002 0.000 1.366 341 I HN 0.091 nan 8.210 nan 0.000 0.466 342 D N 3.672 124.060 120.400 -0.020 0.000 2.081 342 D HA -0.168 4.444 4.640 -0.046 0.000 0.194 342 D C 0.872 177.174 176.300 0.003 0.000 0.986 342 D CA 1.731 55.727 54.000 -0.008 0.000 0.837 342 D CB 0.031 40.816 40.800 -0.024 0.000 0.985 342 D HN 0.394 nan 8.370 nan 0.000 0.448 343 N N 0.789 119.484 118.700 -0.008 0.000 2.549 343 N HA 0.151 4.864 4.740 -0.046 0.000 0.267 343 N C -0.515 174.996 175.510 0.002 0.000 1.182 343 N CA 0.006 53.053 53.050 -0.005 0.000 1.019 343 N CB -0.600 37.877 38.487 -0.016 0.000 1.380 343 N HN 0.246 nan 8.380 nan 0.000 0.505 344 I N -1.362 119.218 120.570 0.017 0.000 3.042 344 I HA 0.543 4.686 4.170 -0.046 0.000 0.310 344 I C -0.605 175.528 176.117 0.028 0.000 1.117 344 I CA -1.233 60.083 61.300 0.026 0.000 1.003 344 I CB 1.645 39.675 38.000 0.049 0.000 1.228 344 I HN -0.253 nan 8.210 nan 0.000 0.443 345 V N 3.907 123.838 119.914 0.029 0.000 2.470 345 V HA 0.325 4.418 4.120 -0.046 0.000 0.276 345 V C 0.208 176.327 176.094 0.043 0.000 1.040 345 V CA -0.028 62.290 62.300 0.029 0.000 1.008 345 V CB 0.264 32.103 31.823 0.026 0.000 0.990 345 V HN 0.604 nan 8.190 nan 0.000 0.477 346 K N 5.973 126.396 120.400 0.038 0.000 2.426 346 K HA 0.519 4.812 4.320 -0.046 0.000 0.251 346 K C -1.633 174.987 176.600 0.034 0.000 0.941 346 K CA -1.424 54.889 56.287 0.044 0.000 0.808 346 K CB 2.339 34.862 32.500 0.040 0.000 1.265 346 K HN 0.394 nan 8.250 nan 0.000 0.432 347 P HA 0.101 nan 4.420 nan 0.000 0.245 347 P C 0.015 177.352 177.300 0.060 0.000 1.199 347 P CA 0.146 63.275 63.100 0.048 0.000 0.807 347 P CB 0.619 32.343 31.700 0.040 0.000 1.002 348 V N 0.888 120.833 119.914 0.052 0.000 2.435 348 V HA 0.197 4.289 4.120 -0.046 0.000 0.290 348 V C 0.499 176.632 176.094 0.065 0.000 1.030 348 V CA -0.389 61.946 62.300 0.058 0.000 0.881 348 V CB 1.647 33.493 31.823 0.038 0.000 0.983 348 V HN -0.046 nan 8.190 nan 0.000 0.445 349 S N 5.827 121.577 115.700 0.083 0.000 3.919 349 S HA 0.284 4.726 4.470 -0.046 0.000 0.245 349 S C 0.000 174.670 174.600 0.116 0.000 1.344 349 S CA -0.349 57.903 58.200 0.088 0.000 0.896 349 S CB -0.710 62.539 63.200 0.082 0.000 1.557 349 S HN 0.828 nan 8.310 nan 0.000 0.468 350 K N -0.109 120.345 120.400 0.090 0.000 2.555 350 K HA 0.886 5.178 4.320 -0.046 0.000 0.279 350 K C -1.013 175.609 176.600 0.037 0.000 0.986 350 K CA -1.151 55.196 56.287 0.101 0.000 0.880 350 K CB 1.420 33.996 32.500 0.127 0.000 1.474 350 K HN 0.229 nan 8.250 nan 0.000 0.433 351 A N 0.524 123.345 122.820 0.003 0.000 2.524 351 A HA 0.805 5.097 4.320 -0.046 0.000 0.303 351 A C -0.480 177.060 177.584 -0.073 0.000 1.195 351 A CA -0.440 51.575 52.037 -0.036 0.000 0.651 351 A CB 0.663 19.626 19.000 -0.061 0.000 1.323 351 A HN 0.889 nan 8.150 nan 0.000 0.479 352 G N -1.126 107.632 108.800 -0.071 0.000 2.563 352 G HA2 0.493 4.426 3.960 -0.046 0.000 0.283 352 G HA3 0.493 4.426 3.960 -0.046 0.000 0.283 352 G C -0.225 174.584 174.900 -0.152 0.000 1.309 352 G CA -0.444 44.614 45.100 -0.071 0.000 1.022 352 G HN 0.681 nan 8.290 nan 0.000 0.501 353 H N -0.343 118.743 119.070 0.028 0.000 2.897 353 H HA 0.246 4.775 4.556 -0.046 0.000 0.347 353 H C 0.867 176.125 175.328 -0.118 0.000 1.068 353 H CA 0.574 56.659 56.048 0.062 0.000 1.426 353 H CB 0.673 30.661 29.762 0.377 0.000 1.410 353 H HN 0.553 nan 8.280 nan 0.000 0.597 354 A N 2.358 124.967 122.820 -0.352 0.000 2.388 354 A HA 0.189 4.482 4.320 -0.046 0.000 0.257 354 A C 1.255 178.866 177.584 0.046 0.000 1.095 354 A CA 0.084 51.939 52.037 -0.303 0.000 0.791 354 A CB 0.169 18.787 19.000 -0.636 0.000 1.029 354 A HN 0.868 nan 8.150 nan 0.000 0.489 355 T N -1.422 113.138 114.554 0.010 0.000 2.971 355 T HA 0.256 4.578 4.350 -0.046 0.000 0.252 355 T C 0.366 175.098 174.700 0.052 0.000 1.022 355 T CA 0.071 62.209 62.100 0.064 0.000 0.980 355 T CB 0.175 69.069 68.868 0.043 0.000 1.044 355 T HN 0.421 nan 8.240 nan 0.000 0.501 356 K N 1.872 122.265 120.400 -0.013 0.000 2.376 356 K HA 0.669 4.961 4.320 -0.046 0.000 0.257 356 K C -1.489 175.067 176.600 -0.072 0.000 0.939 356 K CA -0.660 55.623 56.287 -0.006 0.000 0.809 356 K CB 2.622 35.029 32.500 -0.155 0.000 1.121 356 K HN 0.030 nan 8.250 nan 0.000 0.425 357 V N 5.344 125.266 119.914 0.013 0.000 2.325 357 V HA 0.425 4.518 4.120 -0.046 0.000 0.280 357 V C -0.040 175.992 176.094 -0.103 0.000 1.016 357 V CA -0.751 61.534 62.300 -0.024 0.000 0.818 357 V CB 0.903 32.738 31.823 0.019 0.000 1.019 357 V HN 0.577 nan 8.190 nan 0.000 0.434 358 I N 4.976 125.464 120.570 -0.136 0.000 2.359 358 I HA 0.458 4.600 4.170 -0.046 0.000 0.294 358 I C -0.764 175.472 176.117 0.199 0.000 0.987 358 I CA -0.345 60.900 61.300 -0.091 0.000 1.225 358 I CB 1.285 39.116 38.000 -0.283 0.000 1.366 358 I HN 0.319 nan 8.210 nan 0.000 0.466 359 F N 6.416 126.377 119.950 0.019 0.000 2.388 359 F HA 0.475 4.972 4.527 -0.050 0.000 0.358 359 F C 0.092 175.845 175.800 -0.079 0.000 1.122 359 F CA -1.071 56.861 58.000 -0.114 0.000 1.056 359 F CB 0.881 39.852 39.000 -0.049 0.000 1.155 359 F HN 0.160 nan 8.300 nan 0.000 0.461 360 L N 2.604 123.858 121.223 0.053 0.000 2.334 360 L HA 0.670 4.982 4.340 -0.046 0.000 0.277 360 L C 0.377 177.306 176.870 0.098 0.000 1.075 360 L CA -0.344 54.545 54.840 0.081 0.000 0.804 360 L CB 1.864 43.966 42.059 0.071 0.000 1.174 360 L HN 0.577 nan 8.230 nan 0.000 0.438 361 T N 1.562 116.214 114.554 0.163 0.000 2.982 361 T HA 0.640 4.962 4.350 -0.046 0.000 0.321 361 T C -1.357 173.445 174.700 0.171 0.000 1.229 361 T CA -0.439 61.790 62.100 0.214 0.000 1.044 361 T CB 1.531 70.629 68.868 0.385 0.000 1.184 361 T HN 0.647 nan 8.240 nan 0.000 0.477 362 A N 3.469 126.371 122.820 0.138 0.000 2.540 362 A HA 0.530 4.823 4.320 -0.046 0.000 0.340 362 A C -0.298 177.488 177.584 0.336 0.000 1.424 362 A CA -0.534 51.616 52.037 0.188 0.000 0.940 362 A CB 0.117 19.215 19.000 0.165 0.000 1.149 362 A HN 0.760 nan 8.150 nan 0.000 0.505 363 D N 3.070 123.733 120.400 0.438 0.000 2.374 363 D HA 0.441 5.054 4.640 -0.046 0.000 0.240 363 D C 1.096 177.789 176.300 0.655 0.000 1.229 363 D CA 0.476 54.828 54.000 0.588 0.000 0.895 363 D CB 1.095 42.267 40.800 0.620 0.000 1.046 363 D HN 0.412 nan 8.370 nan 0.000 0.498 364 A N 3.541 126.608 122.820 0.412 0.000 2.066 364 A HA -0.053 4.240 4.320 -0.046 0.000 0.218 364 A C 1.619 179.172 177.584 -0.052 0.000 1.157 364 A CA 0.470 52.443 52.037 -0.107 0.000 0.670 364 A CB -0.583 18.059 19.000 -0.597 0.000 0.804 364 A HN 0.624 nan 8.150 nan 0.000 0.453 365 F N -0.059 120.005 119.950 0.189 0.000 2.451 365 F HA 0.184 4.686 4.527 -0.041 0.000 0.299 365 F C 1.953 177.898 175.800 0.242 0.000 1.101 365 F CA 0.959 59.067 58.000 0.180 0.000 1.436 365 F CB -0.270 38.851 39.000 0.201 0.000 1.074 365 F HN 0.363 nan 8.300 nan 0.000 0.553 366 G N 0.298 109.388 108.800 0.485 0.000 2.246 366 G HA2 -0.248 3.684 3.960 -0.046 0.000 0.273 366 G HA3 -0.248 3.684 3.960 -0.046 0.000 0.273 366 G C 0.708 175.945 174.900 0.561 0.000 1.055 366 G CA 0.388 45.781 45.100 0.489 0.000 0.851 366 G HN 0.279 nan 8.290 nan 0.000 0.500 367 V N -0.213 119.964 119.914 0.438 0.000 2.627 367 V HA 0.303 4.396 4.120 -0.046 0.000 0.239 367 V C 1.897 178.246 176.094 0.425 0.000 1.077 367 V CA 0.973 63.493 62.300 0.367 0.000 1.103 367 V CB -0.177 31.649 31.823 0.006 0.000 0.802 367 V HN 0.408 nan 8.190 nan 0.000 0.482 368 L N 3.044 124.373 121.223 0.177 0.000 2.461 368 L HA 0.207 4.520 4.340 -0.046 0.000 0.272 368 L C -2.005 174.954 176.870 0.149 0.000 1.197 368 L CA -1.215 53.666 54.840 0.068 0.000 0.836 368 L CB 0.031 42.117 42.059 0.045 0.000 1.105 368 L HN 0.172 nan 8.230 nan 0.000 0.477 369 P HA 0.208 nan 4.420 nan 0.000 0.276 369 P C -2.405 174.925 177.300 0.049 0.000 1.244 369 P CA -1.772 61.358 63.100 0.051 0.000 0.801 369 P CB 0.687 32.375 31.700 -0.019 0.000 1.006 370 P HA -0.113 nan 4.420 nan 0.000 0.216 370 P C 0.430 177.743 177.300 0.022 0.000 1.153 370 P CA 1.427 64.544 63.100 0.029 0.000 0.858 370 P CB 0.202 31.909 31.700 0.011 0.000 0.789 371 V N -2.055 117.861 119.914 0.004 0.000 3.012 371 V HA 0.615 4.708 4.120 -0.046 0.000 0.307 371 V C -1.704 174.381 176.094 -0.015 0.000 1.166 371 V CA -0.466 61.838 62.300 0.007 0.000 0.974 371 V CB 2.337 34.161 31.823 0.002 0.000 1.040 371 V HN 0.108 nan 8.190 nan 0.000 0.428 372 S N 5.222 120.924 115.700 0.003 0.000 2.535 372 S HA 0.612 5.054 4.470 -0.046 0.000 0.272 372 S C -1.063 173.523 174.600 -0.023 0.000 1.149 372 S CA -0.875 57.303 58.200 -0.037 0.000 0.888 372 S CB 1.721 64.877 63.200 -0.072 0.000 1.110 372 S HN 1.075 nan 8.310 nan 0.000 0.463 373 R N 1.424 121.885 120.500 -0.064 0.000 2.308 373 R HA 0.569 4.882 4.340 -0.046 0.000 0.305 373 R C -1.212 174.965 176.300 -0.205 0.000 1.053 373 R CA -0.587 55.403 56.100 -0.185 0.000 0.957 373 R CB 0.300 30.501 30.300 -0.166 0.000 1.022 373 R HN 0.625 nan 8.270 nan 0.000 0.461 374 L N 2.965 124.017 121.223 -0.286 0.000 2.360 374 L HA 0.354 4.667 4.340 -0.046 0.000 0.271 374 L C 0.573 177.340 176.870 -0.172 0.000 1.057 374 L CA -0.021 54.708 54.840 -0.185 0.000 0.803 374 L CB 1.732 43.688 42.059 -0.172 0.000 1.207 374 L HN 0.830 nan 8.230 nan 0.000 0.445 375 T N -1.098 113.403 114.554 -0.088 0.000 2.847 375 T HA 0.514 4.837 4.350 -0.046 0.000 0.279 375 T C 1.193 175.864 174.700 -0.048 0.000 0.984 375 T CA -0.106 61.950 62.100 -0.072 0.000 0.988 375 T CB 0.993 69.835 68.868 -0.043 0.000 1.040 375 T HN 0.607 nan 8.240 nan 0.000 0.528 376 A N 0.596 123.391 122.820 -0.042 0.000 1.940 376 A HA -0.076 4.217 4.320 -0.046 0.000 0.219 376 A C 2.012 179.612 177.584 0.026 0.000 1.176 376 A CA 1.643 53.667 52.037 -0.021 0.000 0.631 376 A CB -0.947 18.037 19.000 -0.026 0.000 0.814 376 A HN 0.903 nan 8.150 nan 0.000 0.446 377 D N -0.630 119.788 120.400 0.029 0.000 2.183 377 D HA -0.089 4.523 4.640 -0.046 0.000 0.203 377 D C 2.089 178.455 176.300 0.111 0.000 0.969 377 D CA 1.063 55.097 54.000 0.057 0.000 0.842 377 D CB -0.279 40.533 40.800 0.020 0.000 0.957 377 D HN 0.630 nan 8.370 nan 0.000 0.484 378 Q N -0.023 119.847 119.800 0.117 0.000 2.230 378 Q HA -0.038 4.275 4.340 -0.046 0.000 0.202 378 Q C 1.964 178.215 176.000 0.418 0.000 0.963 378 Q CA 0.859 56.814 55.803 0.253 0.000 0.866 378 Q CB 0.077 28.937 28.738 0.203 0.000 0.931 378 Q HN 0.158 nan 8.270 nan 0.000 0.452 379 T N 1.251 115.961 114.554 0.259 0.000 2.674 379 T HA -0.184 4.138 4.350 -0.046 0.000 0.265 379 T C 1.765 176.748 174.700 0.472 0.000 1.039 379 T CA 1.289 63.572 62.100 0.306 0.000 1.150 379 T CB -0.129 68.782 68.868 0.071 0.000 0.864 379 T HN 0.323 nan 8.240 nan 0.000 0.427 380 Q N -0.501 119.486 119.800 0.311 0.000 2.079 380 Q HA -0.114 4.198 4.340 -0.046 0.000 0.200 380 Q C 2.119 178.311 176.000 0.320 0.000 0.974 380 Q CA 1.471 57.456 55.803 0.304 0.000 0.840 380 Q CB -0.356 28.503 28.738 0.202 0.000 0.898 380 Q HN 0.611 nan 8.270 nan 0.000 0.430 381 Y N 1.035 121.417 120.300 0.136 0.000 2.128 381 Y HA -0.300 4.241 4.550 -0.015 0.000 0.284 381 Y C 2.182 178.105 175.900 0.039 0.000 1.154 381 Y CA 1.875 59.933 58.100 -0.070 0.000 1.149 381 Y CB -0.159 38.112 38.460 -0.315 0.000 0.976 381 Y HN 0.219 nan 8.280 nan 0.000 0.505 382 H N -1.764 117.548 119.070 0.403 0.000 2.462 382 H HA -0.127 4.397 4.556 -0.052 0.000 0.292 382 H C 2.011 177.465 175.328 0.209 0.000 1.049 382 H CA 1.381 57.686 56.048 0.428 0.000 1.334 382 H CB -0.430 29.730 29.762 0.664 0.000 1.404 382 H HN 0.427 nan 8.280 nan 0.000 0.544 383 F N 1.622 121.661 119.950 0.149 0.000 2.084 383 F HA -0.124 4.373 4.527 -0.050 0.000 0.296 383 F C 2.261 177.871 175.800 -0.316 0.000 1.111 383 F CA 0.959 58.860 58.000 -0.164 0.000 1.224 383 F CB -0.677 38.303 39.000 -0.035 0.000 0.991 383 F HN -0.047 nan 8.300 nan 0.000 0.471 384 L N -0.777 120.273 121.223 -0.288 0.000 2.201 384 L HA -0.188 4.125 4.340 -0.046 0.000 0.212 384 L C 2.422 179.047 176.870 -0.409 0.000 1.105 384 L CA 1.121 55.640 54.840 -0.535 0.000 0.775 384 L CB -0.719 40.966 42.059 -0.623 0.000 0.913 384 L HN 0.099 nan 8.230 nan 0.000 0.440 385 S N -0.262 115.295 115.700 -0.238 0.000 2.357 385 S HA -0.007 4.436 4.470 -0.046 0.000 0.221 385 S C 1.407 175.940 174.600 -0.112 0.000 1.031 385 S CA 0.798 58.976 58.200 -0.036 0.000 0.982 385 S CB -0.336 62.912 63.200 0.080 0.000 0.853 385 S HN 0.595 nan 8.310 nan 0.000 0.458 386 G N 2.059 110.516 108.800 -0.571 0.000 2.371 386 G HA2 -0.281 3.652 3.960 -0.046 0.000 0.299 386 G HA3 -0.281 3.652 3.960 -0.046 0.000 0.299 386 G C -0.142 174.541 174.900 -0.361 0.000 1.014 386 G CA 0.256 44.739 45.100 -1.028 0.000 1.097 386 G HN 0.440 nan 8.290 nan 0.000 0.512 387 F N 0.860 120.672 119.950 -0.229 0.000 2.389 387 F HA 0.736 5.239 4.527 -0.041 0.000 0.337 387 F C 0.483 176.275 175.800 -0.014 0.000 1.112 387 F CA 0.501 58.309 58.000 -0.319 0.000 1.192 387 F CB 2.015 40.805 39.000 -0.350 0.000 1.185 387 F HN 0.313 nan 8.300 nan 0.000 0.552 388 T N 3.292 116.966 114.554 -1.466 0.000 2.907 388 T HA 0.643 4.966 4.350 -0.046 0.000 0.344 388 T C -2.075 171.998 174.700 -1.045 0.000 1.675 388 T CA -0.225 61.247 62.100 -1.048 0.000 1.076 388 T CB 0.706 69.403 68.868 -0.285 0.000 1.483 388 T HN 1.129 nan 8.240 nan 0.000 0.487 389 A N 2.963 125.465 122.820 -0.530 0.000 2.381 389 A HA 0.697 4.990 4.320 -0.046 0.000 0.299 389 A C 0.484 178.012 177.584 -0.094 0.000 1.049 389 A CA -0.443 51.467 52.037 -0.213 0.000 0.715 389 A CB 1.459 20.495 19.000 0.061 0.000 1.222 389 A HN 0.982 nan 8.150 nan 0.000 0.428 390 K N 1.469 121.803 120.400 -0.111 0.000 2.027 390 K HA 0.522 4.815 4.320 -0.046 0.000 0.215 390 K C 0.112 176.542 176.600 -0.284 0.000 1.027 390 K CA 0.936 57.173 56.287 -0.084 0.000 0.967 390 K CB -0.008 32.464 32.500 -0.046 0.000 0.867 390 K HN 1.036 nan 8.250 nan 0.000 0.449 391 L N -0.783 120.274 121.223 -0.276 0.000 1.949 391 L HA 0.190 4.502 4.340 -0.046 0.000 0.455 391 L C -1.587 175.157 176.870 -0.210 0.000 0.933 391 L CA 0.459 55.079 54.840 -0.366 0.000 1.322 391 L CB -0.516 41.212 42.059 -0.552 0.000 1.341 391 L HN 0.554 nan 8.230 nan 0.000 0.407 392 A N 0.829 123.556 122.820 -0.155 0.000 2.444 392 A HA 0.723 5.016 4.320 -0.046 0.000 0.273 392 A C 0.963 178.490 177.584 -0.095 0.000 1.136 392 A CA 0.809 52.787 52.037 -0.098 0.000 0.799 392 A CB -0.284 18.674 19.000 -0.071 0.000 1.081 392 A HN 1.618 nan 8.150 nan 0.000 0.509 393 G N 1.834 110.588 108.800 -0.077 0.000 2.348 393 G HA2 0.581 4.513 3.960 -0.046 0.000 0.196 393 G HA3 0.581 4.513 3.960 -0.046 0.000 0.196 393 G C -0.027 174.841 174.900 -0.053 0.000 2.862 393 G CA 0.115 45.176 45.100 -0.065 0.000 0.802 393 G HN 1.321 nan 8.290 nan 0.000 0.500 399 T N 1.683 116.161 114.554 -0.126 0.000 2.887 399 T HA 1.120 5.443 4.350 -0.046 0.000 0.288 399 T C 0.510 175.124 174.700 -0.143 0.000 1.021 399 T CA 0.604 62.633 62.100 -0.118 0.000 1.000 399 T CB 1.052 69.877 68.868 -0.071 0.000 1.034 399 T HN 2.662 nan 8.240 nan 0.000 0.467 400 E N 1.985 122.095 120.200 -0.150 0.000 5.041 400 E HA 0.031 4.353 4.350 -0.046 0.000 0.185 400 E C -2.611 173.835 176.600 -0.258 0.000 1.775 400 E CA 0.154 56.455 56.400 -0.165 0.000 1.128 400 E CB -2.271 27.370 29.700 -0.098 0.000 1.025 400 E HN 0.754 nan 8.360 nan 0.000 0.332 401 P HA 0.419 nan 4.420 nan 0.000 0.271 401 P C -0.052 176.953 177.300 -0.492 0.000 1.216 401 P CA 0.390 63.131 63.100 -0.598 0.000 0.771 401 P CB 1.658 32.750 31.700 -1.013 0.000 0.864 402 T N 3.914 118.295 114.554 -0.289 0.000 2.809 402 T HA 0.450 4.772 4.350 -0.046 0.000 0.284 402 T C -2.588 172.122 174.700 0.017 0.000 0.992 402 T CA -2.638 59.413 62.100 -0.081 0.000 0.957 402 T CB 0.815 69.652 68.868 -0.051 0.000 0.942 402 T HN 0.241 nan 8.240 nan 0.000 0.439 403 P HA 0.373 nan 4.420 nan 0.000 0.274 403 P C -0.897 176.408 177.300 0.008 0.000 1.237 403 P CA -0.220 63.014 63.100 0.224 0.000 0.793 403 P CB 0.828 32.820 31.700 0.486 0.000 0.977 404 T N 1.981 116.387 114.554 -0.247 0.000 3.011 404 T HA 0.455 4.777 4.350 -0.046 0.000 0.303 404 T C -0.993 173.471 174.700 -0.393 0.000 0.997 404 T CA -0.052 61.931 62.100 -0.196 0.000 1.007 404 T CB 0.280 69.046 68.868 -0.170 0.000 1.017 404 T HN 0.118 nan 8.240 nan 0.000 0.443 405 F N 2.148 122.080 119.950 -0.030 0.000 2.382 405 F HA 0.568 5.066 4.527 -0.048 0.000 0.361 405 F C 0.629 176.372 175.800 -0.095 0.000 1.109 405 F CA -0.677 57.284 58.000 -0.064 0.000 1.031 405 F CB 1.795 40.757 39.000 -0.063 0.000 1.234 405 F HN 0.440 nan 8.300 nan 0.000 0.445 406 S N 3.409 119.084 115.700 -0.041 0.000 2.667 406 S HA 0.720 5.162 4.470 -0.046 0.000 0.304 406 S C -0.117 174.350 174.600 -0.222 0.000 1.135 406 S CA -0.657 57.488 58.200 -0.092 0.000 1.125 406 S CB 0.304 63.449 63.200 -0.092 0.000 0.996 406 S HN 0.799 nan 8.310 nan 0.000 0.474 407 A N 2.921 125.631 122.820 -0.183 0.000 2.616 407 A HA 0.184 4.477 4.320 -0.046 0.000 0.234 407 A C 1.465 178.722 177.584 -0.545 0.000 1.024 407 A CA 0.715 52.543 52.037 -0.348 0.000 0.758 407 A CB -1.296 17.559 19.000 -0.241 0.000 0.939 407 A HN 1.894 nan 8.150 nan 0.000 0.510 408 C N 0.347 119.087 119.300 -0.932 0.000 4.265 408 C HA -0.231 4.202 4.460 -0.046 0.000 0.287 408 C C 0.782 175.527 174.990 -0.409 0.000 1.451 408 C CA 0.786 59.041 59.018 -1.271 0.000 1.966 408 C CB -3.232 23.963 27.740 -0.908 0.000 1.302 408 C HN 1.700 nan 8.230 nan 0.000 0.794 409 F N -2.221 117.577 119.950 -0.254 0.000 3.034 409 F HA -0.119 4.378 4.527 -0.049 0.000 0.286 409 F C 1.047 177.013 175.800 0.275 0.000 0.804 409 F CA 1.790 59.824 58.000 0.056 0.000 1.161 409 F CB -1.576 37.526 39.000 0.169 0.000 1.317 409 F HN 0.870 nan 8.300 nan 0.000 0.453 410 G N -1.526 107.369 108.800 0.158 0.000 4.695 410 G HA2 0.539 4.472 3.960 -0.046 0.000 0.229 410 G HA3 0.539 4.472 3.960 -0.046 0.000 0.229 410 G C 0.522 175.284 174.900 -0.229 0.000 2.630 410 G CA 0.051 45.199 45.100 0.080 0.000 0.626 410 G HN 0.618 nan 8.290 nan 0.000 0.234 411 A N 0.569 123.239 122.820 -0.250 0.000 1.940 411 A HA 0.263 4.556 4.320 -0.046 0.000 0.219 411 A C 2.677 180.096 177.584 -0.275 0.000 1.176 411 A CA 2.487 54.411 52.037 -0.189 0.000 0.631 411 A CB -0.286 18.668 19.000 -0.076 0.000 0.814 411 A HN 1.482 nan 8.150 nan 0.000 0.446 412 A N -1.486 120.981 122.820 -0.589 0.000 2.178 412 A HA 0.103 4.396 4.320 -0.046 0.000 0.218 412 A C 1.312 178.501 177.584 -0.658 0.000 1.157 412 A CA 1.304 52.926 52.037 -0.692 0.000 0.689 412 A CB -0.627 17.851 19.000 -0.870 0.000 0.787 412 A HN 0.546 nan 8.150 nan 0.000 0.465 413 F N -1.828 118.061 119.950 -0.102 0.000 2.682 413 F HA 0.390 4.890 4.527 -0.046 0.000 0.308 413 F C -0.042 175.601 175.800 -0.262 0.000 1.093 413 F CA -1.400 56.483 58.000 -0.194 0.000 1.244 413 F CB -0.193 38.623 39.000 -0.306 0.000 1.052 413 F HN -0.117 nan 8.300 nan 0.000 0.573 414 L N 0.396 121.561 121.223 -0.098 0.000 2.360 414 L HA 0.237 4.549 4.340 -0.046 0.000 0.276 414 L C 1.247 178.190 176.870 0.121 0.000 1.121 414 L CA 0.564 55.366 54.840 -0.063 0.000 0.845 414 L CB 1.055 43.067 42.059 -0.078 0.000 1.143 414 L HN -0.020 nan 8.230 nan 0.000 0.452 415 S N 2.968 118.705 115.700 0.062 0.000 2.523 415 S HA 0.402 4.845 4.470 -0.046 0.000 0.217 415 S C 0.361 174.747 174.600 -0.356 0.000 0.996 415 S CA -0.140 57.863 58.200 -0.328 0.000 0.921 415 S CB 0.202 63.118 63.200 -0.474 0.000 0.829 415 S HN 0.346 nan 8.310 nan 0.000 0.495 416 L N 0.212 121.474 121.223 0.066 0.000 2.279 416 L HA 0.516 4.829 4.340 -0.046 0.000 0.262 416 L C -0.134 176.697 176.870 -0.065 0.000 1.019 416 L CA -1.193 53.627 54.840 -0.033 0.000 0.823 416 L CB 0.829 42.712 42.059 -0.295 0.000 1.358 416 L HN 0.113 nan 8.230 nan 0.000 0.432 417 H N 1.256 120.090 119.070 -0.392 0.000 2.848 417 H HA 0.064 4.592 4.556 -0.047 0.000 0.341 417 H C -1.966 173.043 175.328 -0.532 0.000 1.060 417 H CA -0.704 54.822 56.048 -0.871 0.000 1.444 417 H CB 1.189 30.638 29.762 -0.522 0.000 1.446 417 H HN 0.189 nan 8.280 nan 0.000 0.583 418 P HA -0.246 nan 4.420 nan 0.000 0.216 418 P C 1.334 178.489 177.300 -0.241 0.000 1.154 418 P CA 2.714 65.453 63.100 -0.602 0.000 0.865 418 P CB 0.016 31.252 31.700 -0.773 0.000 0.789 419 T N -3.725 110.718 114.554 -0.185 0.000 2.929 419 T HA -0.180 4.142 4.350 -0.046 0.000 0.271 419 T C 1.792 176.502 174.700 0.016 0.000 1.085 419 T CA 1.021 63.128 62.100 0.011 0.000 1.125 419 T CB -0.891 68.050 68.868 0.122 0.000 0.874 419 T HN 0.234 nan 8.240 nan 0.000 0.494 420 Q N -0.280 119.487 119.800 -0.054 0.000 2.167 420 Q HA -0.047 4.265 4.340 -0.046 0.000 0.202 420 Q C 1.857 177.732 176.000 -0.208 0.000 0.970 420 Q CA 1.436 57.130 55.803 -0.181 0.000 0.855 420 Q CB -0.304 28.236 28.738 -0.329 0.000 0.911 420 Q HN 0.703 nan 8.270 nan 0.000 0.438 421 Y N -0.167 120.135 120.300 0.003 0.000 2.243 421 Y HA -0.073 4.449 4.550 -0.047 0.000 0.293 421 Y C 2.409 178.445 175.900 0.226 0.000 1.124 421 Y CA 0.836 59.011 58.100 0.125 0.000 1.159 421 Y CB -0.373 38.183 38.460 0.160 0.000 1.008 421 Y HN 0.100 nan 8.280 nan 0.000 0.527 422 A N 0.172 123.245 122.820 0.422 0.000 1.933 422 A HA -0.247 4.045 4.320 -0.046 0.000 0.218 422 A C 2.144 179.783 177.584 0.092 0.000 1.175 422 A CA 1.858 54.097 52.037 0.337 0.000 0.628 422 A CB -0.713 18.484 19.000 0.328 0.000 0.814 422 A HN 0.538 nan 8.150 nan 0.000 0.444 423 E N -0.431 119.804 120.200 0.057 0.000 2.051 423 E HA -0.160 4.163 4.350 -0.046 0.000 0.192 423 E C 1.859 178.438 176.600 -0.035 0.000 0.991 423 E CA 1.546 57.945 56.400 -0.002 0.000 0.799 423 E CB -0.200 29.487 29.700 -0.021 0.000 0.748 423 E HN 0.299 nan 8.360 nan 0.000 0.449 424 V N 1.204 121.101 119.914 -0.029 0.000 2.667 424 V HA -0.142 3.950 4.120 -0.046 0.000 0.252 424 V C 2.120 178.158 176.094 -0.092 0.000 1.065 424 V CA 1.035 63.304 62.300 -0.051 0.000 1.083 424 V CB -0.155 31.654 31.823 -0.022 0.000 0.692 424 V HN 0.406 nan 8.190 nan 0.000 0.468 425 L N -0.647 120.535 121.223 -0.068 0.000 2.072 425 L HA -0.062 4.251 4.340 -0.046 0.000 0.205 425 L C 2.449 179.189 176.870 -0.216 0.000 1.079 425 L CA 1.853 56.606 54.840 -0.146 0.000 0.752 425 L CB -0.222 41.678 42.059 -0.265 0.000 0.906 425 L HN 0.257 nan 8.230 nan 0.000 0.436 426 V N 0.157 119.977 119.914 -0.156 0.000 2.407 426 V HA -0.250 3.842 4.120 -0.046 0.000 0.248 426 V C 2.664 178.665 176.094 -0.154 0.000 1.055 426 V CA 1.440 63.663 62.300 -0.128 0.000 1.049 426 V CB -0.640 31.144 31.823 -0.066 0.000 0.662 426 V HN 0.379 nan 8.190 nan 0.000 0.455 427 K N 0.245 120.548 120.400 -0.161 0.000 2.057 427 K HA -0.150 4.142 4.320 -0.046 0.000 0.207 427 K C 2.336 178.778 176.600 -0.263 0.000 1.049 427 K CA 1.376 57.562 56.287 -0.169 0.000 0.931 427 K CB -0.223 32.194 32.500 -0.137 0.000 0.714 427 K HN 0.279 nan 8.250 nan 0.000 0.440 428 R N -0.019 120.217 120.500 -0.439 0.000 2.090 428 R HA 0.038 4.351 4.340 -0.046 0.000 0.228 428 R C 2.405 178.301 176.300 -0.673 0.000 1.110 428 R CA 1.013 56.639 56.100 -0.789 0.000 0.973 428 R CB -0.490 28.837 30.300 -1.623 0.000 0.869 428 R HN 0.317 nan 8.270 nan 0.000 0.440 429 M N 0.606 119.921 119.600 -0.475 0.000 2.175 429 M HA -0.169 4.284 4.480 -0.046 0.000 0.264 429 M C 2.239 178.488 176.300 -0.085 0.000 1.063 429 M CA 1.647 56.859 55.300 -0.147 0.000 1.119 429 M CB -0.267 32.292 32.600 -0.067 0.000 1.377 429 M HN 0.154 nan 8.290 nan 0.000 0.415 430 Q N 0.184 119.910 119.800 -0.123 0.000 1.993 430 Q HA -0.127 4.186 4.340 -0.046 0.000 0.202 430 Q C 2.236 178.186 176.000 -0.083 0.000 0.984 430 Q CA 1.697 57.448 55.803 -0.086 0.000 0.837 430 Q CB -0.350 28.336 28.738 -0.087 0.000 0.902 430 Q HN 0.582 nan 8.270 nan 0.000 0.423 431 A N 0.624 123.372 122.820 -0.120 0.000 2.084 431 A HA -0.122 4.171 4.320 -0.046 0.000 0.221 431 A C 1.951 179.466 177.584 -0.116 0.000 1.161 431 A CA 1.703 53.664 52.037 -0.126 0.000 0.653 431 A CB -0.404 18.494 19.000 -0.170 0.000 0.802 431 A HN 0.399 nan 8.150 nan 0.000 0.457 432 A N -2.299 120.486 122.820 -0.058 0.000 2.343 432 A HA 0.468 4.760 4.320 -0.046 0.000 0.223 432 A C 1.589 179.196 177.584 0.039 0.000 1.214 432 A CA 1.001 53.049 52.037 0.018 0.000 0.900 432 A CB -0.551 18.572 19.000 0.205 0.000 0.942 432 A HN 1.857 nan 8.150 nan 0.000 0.507 433 G N -0.290 108.517 108.800 0.011 0.000 2.295 433 G HA2 0.091 4.024 3.960 -0.046 0.000 0.287 433 G HA3 0.091 4.024 3.960 -0.046 0.000 0.287 433 G C 0.394 175.312 174.900 0.030 0.000 1.055 433 G CA 0.478 45.583 45.100 0.008 0.000 0.922 433 G HN 1.548 nan 8.290 nan 0.000 0.503 434 A N -0.627 122.228 122.820 0.058 0.000 2.371 434 A HA 0.688 4.981 4.320 -0.046 0.000 0.257 434 A C 0.471 178.060 177.584 0.010 0.000 1.089 434 A CA 0.165 52.252 52.037 0.083 0.000 0.794 434 A CB 0.465 19.578 19.000 0.188 0.000 1.029 434 A HN 0.650 nan 8.150 nan 0.000 0.488 435 Q N 0.337 120.140 119.800 0.004 0.000 2.312 435 Q HA 0.611 4.924 4.340 -0.046 0.000 0.263 435 Q C -0.369 175.495 176.000 -0.228 0.000 0.995 435 Q CA -0.470 55.252 55.803 -0.136 0.000 0.853 435 Q CB 2.145 30.823 28.738 -0.099 0.000 1.300 435 Q HN 0.871 nan 8.270 nan 0.000 0.448 436 A N 2.348 124.890 122.820 -0.463 0.000 2.312 436 A HA 0.777 5.069 4.320 -0.046 0.000 0.328 436 A C -1.457 175.677 177.584 -0.751 0.000 1.158 436 A CA -0.326 51.412 52.037 -0.499 0.000 0.821 436 A CB 0.537 19.242 19.000 -0.493 0.000 1.170 436 A HN 0.634 nan 8.150 nan 0.000 0.490 437 Y N 0.306 120.400 120.300 -0.343 0.000 2.581 437 Y HA 0.619 5.146 4.550 -0.038 0.000 0.345 437 Y C -0.436 175.340 175.900 -0.206 0.000 1.036 437 Y CA -1.184 56.780 58.100 -0.227 0.000 1.042 437 Y CB 1.864 40.221 38.460 -0.171 0.000 1.289 437 Y HN 0.519 nan 8.280 nan 0.000 0.471 438 L N 3.069 124.320 121.223 0.047 0.000 2.376 438 L HA 0.700 5.012 4.340 -0.046 0.000 0.275 438 L C -1.681 175.243 176.870 0.089 0.000 0.987 438 L CA -0.770 54.118 54.840 0.080 0.000 0.828 438 L CB 1.324 43.387 42.059 0.006 0.000 1.249 438 L HN 0.534 nan 8.230 nan 0.000 0.409 439 V N 4.675 124.657 119.914 0.115 0.000 2.448 439 V HA 0.353 4.446 4.120 -0.046 0.000 0.295 439 V C 0.090 176.250 176.094 0.109 0.000 1.025 439 V CA -0.843 61.510 62.300 0.089 0.000 0.859 439 V CB 1.848 33.712 31.823 0.070 0.000 0.988 439 V HN 0.749 nan 8.190 nan 0.000 0.431 440 N N 3.044 121.802 118.700 0.097 0.000 2.521 440 N HA 0.092 4.804 4.740 -0.046 0.000 0.236 440 N C 1.137 176.680 175.510 0.055 0.000 1.067 440 N CA 0.160 53.281 53.050 0.119 0.000 0.939 440 N CB 1.200 39.773 38.487 0.144 0.000 1.201 440 N HN 0.814 nan 8.380 nan 0.000 0.511 441 T N -0.471 114.101 114.554 0.030 0.000 3.148 441 T HA 0.198 4.521 4.350 -0.046 0.000 0.253 441 T C 1.114 175.713 174.700 -0.168 0.000 1.134 441 T CA 0.099 62.166 62.100 -0.055 0.000 1.051 441 T CB -0.028 68.810 68.868 -0.050 0.000 0.959 441 T HN 0.290 nan 8.240 nan 0.000 0.525 442 G N 0.090 108.829 108.800 -0.102 0.000 3.086 442 G HA2 0.478 4.411 3.960 -0.046 0.000 0.159 442 G HA3 0.478 4.411 3.960 -0.046 0.000 0.159 442 G C -0.290 174.427 174.900 -0.305 0.000 1.654 442 G CA -0.955 43.992 45.100 -0.255 0.000 1.078 442 G HN 0.454 nan 8.290 nan 0.000 0.558 443 W N 0.069 121.422 121.300 0.089 0.000 2.481 443 W HA 0.456 5.087 4.660 -0.048 0.000 0.369 443 W C -0.053 176.529 176.519 0.106 0.000 1.235 443 W CA -0.261 57.131 57.345 0.077 0.000 1.344 443 W CB 1.359 30.859 29.460 0.066 0.000 1.360 443 W HN 0.663 nan 8.180 nan 0.000 0.658 444 N N -1.987 116.898 118.700 0.307 0.000 3.316 444 N HA 0.322 5.034 4.740 -0.046 0.000 0.300 444 N C 0.595 176.104 175.510 -0.001 0.000 1.567 444 N CA -0.348 52.813 53.050 0.184 0.000 0.821 444 N CB 0.021 38.567 38.487 0.098 0.000 1.748 444 N HN 0.357 nan 8.380 nan 0.000 0.603 445 G N -1.457 107.082 108.800 -0.436 0.000 2.615 445 G HA2 -0.199 3.734 3.960 -0.046 0.000 0.213 445 G HA3 -0.199 3.734 3.960 -0.046 0.000 0.213 445 G C 0.820 175.469 174.900 -0.418 0.000 1.135 445 G CA 1.340 45.775 45.100 -1.109 0.000 0.772 445 G HN 0.640 nan 8.290 nan 0.000 0.542 446 T N -0.355 114.096 114.554 -0.171 0.000 3.067 446 T HA 0.311 4.634 4.350 -0.046 0.000 0.261 446 T C 2.021 176.734 174.700 0.021 0.000 1.110 446 T CA 1.428 63.494 62.100 -0.057 0.000 1.113 446 T CB -0.385 68.469 68.868 -0.024 0.000 0.917 446 T HN 1.007 nan 8.240 nan 0.000 0.499 447 G N 1.374 110.220 108.800 0.077 0.000 2.162 447 G HA2 -0.218 3.714 3.960 -0.046 0.000 0.260 447 G HA3 -0.218 3.714 3.960 -0.046 0.000 0.260 447 G C -0.016 175.032 174.900 0.248 0.000 0.976 447 G CA 0.290 45.468 45.100 0.131 0.000 0.655 447 G HN 0.548 nan 8.290 nan 0.000 0.533 448 K N -0.264 120.288 120.400 0.253 0.000 2.371 448 K HA 0.508 4.800 4.320 -0.046 0.000 0.251 448 K C 0.267 176.914 176.600 0.079 0.000 0.934 448 K CA -1.008 55.403 56.287 0.208 0.000 0.798 448 K CB 2.081 34.627 32.500 0.077 0.000 1.204 448 K HN 0.207 nan 8.250 nan 0.000 0.427 449 R N 2.555 122.932 120.500 -0.205 0.000 2.590 449 R HA 0.165 4.477 4.340 -0.046 0.000 0.274 449 R C 0.076 176.188 176.300 -0.313 0.000 1.061 449 R CA -0.255 55.443 56.100 -0.671 0.000 1.081 449 R CB 0.436 30.185 30.300 -0.918 0.000 0.984 449 R HN 0.679 nan 8.270 nan 0.000 0.448 450 I N 3.800 124.202 120.570 -0.279 0.000 2.710 450 I HA -0.075 4.068 4.170 -0.046 0.000 0.286 450 I C 0.239 176.265 176.117 -0.152 0.000 1.181 450 I CA 0.356 61.563 61.300 -0.155 0.000 1.430 450 I CB 0.692 38.625 38.000 -0.112 0.000 1.367 450 I HN 0.864 nan 8.210 nan 0.000 0.577 451 S N 6.748 122.386 115.700 -0.104 0.000 2.573 451 S HA 0.089 4.531 4.470 -0.046 0.000 0.277 451 S C 1.146 175.692 174.600 -0.091 0.000 1.346 451 S CA -0.481 57.663 58.200 -0.093 0.000 1.034 451 S CB 1.065 64.224 63.200 -0.068 0.000 0.879 451 S HN 0.663 nan 8.310 nan 0.000 0.528 452 I N 2.043 122.559 120.570 -0.089 0.000 2.361 452 I HA -0.147 3.995 4.170 -0.046 0.000 0.251 452 I C 3.002 179.076 176.117 -0.071 0.000 1.133 452 I CA 1.752 63.001 61.300 -0.085 0.000 1.413 452 I CB -1.027 36.921 38.000 -0.086 0.000 1.073 452 I HN 0.931 nan 8.210 nan 0.000 0.424 453 K N 0.567 120.928 120.400 -0.064 0.000 2.002 453 K HA -0.263 4.029 4.320 -0.046 0.000 0.209 453 K C 1.656 178.226 176.600 -0.049 0.000 1.048 453 K CA 2.348 58.602 56.287 -0.055 0.000 0.930 453 K CB -1.324 31.146 32.500 -0.050 0.000 0.714 453 K HN 0.343 nan 8.250 nan 0.000 0.438 454 D N -0.532 119.839 120.400 -0.049 0.000 2.144 454 D HA -0.078 4.535 4.640 -0.046 0.000 0.199 454 D C 2.097 178.372 176.300 -0.042 0.000 0.984 454 D CA 1.826 55.800 54.000 -0.042 0.000 0.834 454 D CB 0.024 40.799 40.800 -0.042 0.000 0.955 454 D HN 0.498 nan 8.370 nan 0.000 0.465 455 T N -0.106 114.418 114.554 -0.051 0.000 2.821 455 T HA -0.066 4.256 4.350 -0.046 0.000 0.267 455 T C 1.836 176.513 174.700 -0.037 0.000 1.046 455 T CA 0.712 62.786 62.100 -0.044 0.000 1.139 455 T CB -0.034 68.800 68.868 -0.057 0.000 0.871 455 T HN 0.128 nan 8.240 nan 0.000 0.454 456 R N 0.970 121.443 120.500 -0.045 0.000 2.092 456 R HA 0.108 4.420 4.340 -0.046 0.000 0.231 456 R C 2.833 179.112 176.300 -0.036 0.000 1.119 456 R CA 1.121 57.196 56.100 -0.042 0.000 0.970 456 R CB -0.417 29.852 30.300 -0.052 0.000 0.864 456 R HN 0.358 nan 8.270 nan 0.000 0.440 457 A N 1.457 124.255 122.820 -0.037 0.000 1.933 457 A HA -0.125 4.167 4.320 -0.046 0.000 0.218 457 A C 2.058 179.620 177.584 -0.037 0.000 1.175 457 A CA 1.076 53.092 52.037 -0.035 0.000 0.628 457 A CB -0.296 18.684 19.000 -0.033 0.000 0.814 457 A HN 0.083 nan 8.150 nan 0.000 0.444 458 I N 0.291 120.840 120.570 -0.035 0.000 2.315 458 I HA -0.181 3.962 4.170 -0.046 0.000 0.248 458 I C 2.252 178.336 176.117 -0.055 0.000 1.117 458 I CA 1.060 62.336 61.300 -0.040 0.000 1.404 458 I CB -0.940 37.042 38.000 -0.030 0.000 1.071 458 I HN 0.246 nan 8.210 nan 0.000 0.419 459 I N 0.872 121.421 120.570 -0.035 0.000 2.315 459 I HA -0.237 3.906 4.170 -0.046 0.000 0.248 459 I C 2.152 178.234 176.117 -0.058 0.000 1.117 459 I CA 1.319 62.603 61.300 -0.026 0.000 1.404 459 I CB -1.191 36.846 38.000 0.062 0.000 1.071 459 I HN 0.212 nan 8.210 nan 0.000 0.419 460 D N 1.411 121.783 120.400 -0.047 0.000 2.117 460 D HA -0.118 4.495 4.640 -0.046 0.000 0.197 460 D C 2.281 178.538 176.300 -0.072 0.000 0.987 460 D CA 1.579 55.548 54.000 -0.052 0.000 0.829 460 D CB -0.073 40.703 40.800 -0.041 0.000 0.961 460 D HN 0.289 nan 8.370 nan 0.000 0.460 461 A N 0.626 123.402 122.820 -0.073 0.000 1.972 461 A HA -0.128 4.165 4.320 -0.046 0.000 0.219 461 A C 2.353 179.865 177.584 -0.120 0.000 1.169 461 A CA 0.859 52.850 52.037 -0.077 0.000 0.635 461 A CB -0.605 18.359 19.000 -0.059 0.000 0.810 461 A HN 0.207 nan 8.150 nan 0.000 0.446 462 I N -0.668 119.788 120.570 -0.190 0.000 2.333 462 I HA -0.177 3.966 4.170 -0.046 0.000 0.246 462 I C 2.191 178.118 176.117 -0.316 0.000 1.106 462 I CA 0.881 61.963 61.300 -0.363 0.000 1.411 462 I CB -0.272 37.389 38.000 -0.565 0.000 1.082 462 I HN 0.254 nan 8.210 nan 0.000 0.420 463 L N 1.271 122.363 121.223 -0.218 0.000 2.156 463 L HA -0.144 4.168 4.340 -0.046 0.000 0.208 463 L C 1.979 178.787 176.870 -0.103 0.000 1.095 463 L CA 1.054 55.799 54.840 -0.159 0.000 0.770 463 L CB -0.722 41.274 42.059 -0.105 0.000 0.914 463 L HN 0.459 nan 8.230 nan 0.000 0.439 464 N N -0.088 118.561 118.700 -0.085 0.000 2.398 464 N HA 0.016 4.729 4.740 -0.046 0.000 0.188 464 N C 1.306 176.787 175.510 -0.047 0.000 1.122 464 N CA 0.875 53.891 53.050 -0.056 0.000 0.866 464 N CB 0.414 38.874 38.487 -0.045 0.000 0.970 464 N HN 0.229 nan 8.380 nan 0.000 0.462 465 G N -0.284 108.482 108.800 -0.058 0.000 2.217 465 G HA2 -0.376 3.556 3.960 -0.046 0.000 0.246 465 G HA3 -0.376 3.556 3.960 -0.046 0.000 0.246 465 G C 1.123 176.012 174.900 -0.019 0.000 0.990 465 G CA 0.792 45.874 45.100 -0.030 0.000 0.627 465 G HN 0.794 nan 8.290 nan 0.000 0.522 466 S N -0.206 115.477 115.700 -0.028 0.000 2.469 466 S HA 0.105 4.548 4.470 -0.046 0.000 0.238 466 S C 2.183 176.776 174.600 -0.011 0.000 0.998 466 S CA 1.736 59.925 58.200 -0.018 0.000 0.957 466 S CB -0.017 63.169 63.200 -0.022 0.000 0.764 466 S HN 1.091 nan 8.310 nan 0.000 0.514 467 L N 1.987 123.201 121.223 -0.015 0.000 2.162 467 L HA 0.141 4.454 4.340 -0.046 0.000 0.205 467 L C 1.613 178.509 176.870 0.044 0.000 1.086 467 L CA 1.752 56.597 54.840 0.008 0.000 0.778 467 L CB -0.677 41.379 42.059 -0.005 0.000 0.928 467 L HN 0.078 nan 8.230 nan 0.000 0.446 468 D N -0.213 120.223 120.400 0.059 0.000 2.218 468 D HA -0.148 4.464 4.640 -0.046 0.000 0.204 468 D C 1.320 177.636 176.300 0.026 0.000 0.976 468 D CA 1.303 55.341 54.000 0.062 0.000 0.853 468 D CB -0.142 40.699 40.800 0.068 0.000 0.939 468 D HN 0.567 nan 8.370 nan 0.000 0.481 469 N N -0.042 118.668 118.700 0.017 0.000 2.299 469 N HA 0.149 4.862 4.740 -0.046 0.000 0.187 469 N C 0.427 175.943 175.510 0.009 0.000 1.099 469 N CA -0.192 52.864 53.050 0.009 0.000 0.867 469 N CB 0.597 39.087 38.487 0.005 0.000 0.974 469 N HN -0.009 nan 8.380 nan 0.000 0.477 470 A N 1.022 123.848 122.820 0.011 0.000 2.386 470 A HA 0.175 4.468 4.320 -0.046 0.000 0.248 470 A C 0.223 177.817 177.584 0.016 0.000 1.082 470 A CA -0.124 51.921 52.037 0.012 0.000 0.789 470 A CB 0.299 19.304 19.000 0.009 0.000 1.025 470 A HN 0.173 nan 8.150 nan 0.000 0.490 471 E N 0.506 120.723 120.200 0.027 0.000 2.289 471 E HA 0.457 4.779 4.350 -0.046 0.000 0.278 471 E C 0.106 176.738 176.600 0.054 0.000 1.032 471 E CA 0.287 56.712 56.400 0.040 0.000 0.854 471 E CB 0.637 30.367 29.700 0.050 0.000 1.046 471 E HN 0.729 nan 8.360 nan 0.000 0.409 472 T N 1.417 115.999 114.554 0.046 0.000 2.924 472 T HA 0.743 5.065 4.350 -0.046 0.000 0.291 472 T C -0.484 174.277 174.700 0.103 0.000 1.045 472 T CA -0.925 61.183 62.100 0.014 0.000 1.015 472 T CB 0.591 69.419 68.868 -0.067 0.000 1.103 472 T HN 0.400 nan 8.240 nan 0.000 0.496 473 F N -1.195 118.746 119.950 -0.015 0.000 2.593 473 F HA 0.781 5.279 4.527 -0.049 0.000 0.320 473 F C -0.466 175.324 175.800 -0.016 0.000 1.060 473 F CA -1.162 56.827 58.000 -0.017 0.000 0.940 473 F CB 0.997 39.983 39.000 -0.023 0.000 1.268 473 F HN 0.533 nan 8.300 nan 0.000 0.475 474 T N 3.662 118.326 114.554 0.183 0.000 2.780 474 T HA 0.372 4.695 4.350 -0.046 0.000 0.294 474 T C -0.534 174.244 174.700 0.131 0.000 0.949 474 T CA -0.236 61.907 62.100 0.071 0.000 1.074 474 T CB 0.824 69.734 68.868 0.070 0.000 0.910 474 T HN 0.655 nan 8.240 nan 0.000 0.501 475 L N 7.844 129.082 121.223 0.025 0.000 2.319 475 L HA 0.373 4.685 4.340 -0.046 0.000 0.280 475 L C -2.013 174.957 176.870 0.167 0.000 1.099 475 L CA -1.817 53.072 54.840 0.082 0.000 0.828 475 L CB 0.333 42.409 42.059 0.028 0.000 1.150 475 L HN 0.349 nan 8.230 nan 0.000 0.442 476 P HA 0.031 nan 4.420 nan 0.000 0.269 476 P C 0.477 177.953 177.300 0.293 0.000 1.215 476 P CA -0.078 63.150 63.100 0.213 0.000 0.780 476 P CB 1.131 32.956 31.700 0.208 0.000 0.898 477 M N 0.965 120.630 119.600 0.109 0.000 2.854 477 M HA -0.318 4.135 4.480 -0.046 0.000 0.164 477 M C 0.779 176.933 176.300 -0.242 0.000 0.673 477 M CA 1.808 57.059 55.300 -0.082 0.000 0.627 477 M CB -1.696 30.853 32.600 -0.085 0.000 2.282 477 M HN 0.242 nan 8.290 nan 0.000 0.267 478 F N 1.057 121.014 119.950 0.012 0.000 2.664 478 F HA 0.250 4.750 4.527 -0.045 0.000 0.296 478 F C 1.134 176.904 175.800 -0.051 0.000 1.125 478 F CA 0.882 58.847 58.000 -0.058 0.000 1.444 478 F CB 0.027 39.010 39.000 -0.028 0.000 1.114 478 F HN 0.347 nan 8.300 nan 0.000 0.576 479 N N 1.396 120.173 118.700 0.129 0.000 2.727 479 N HA -0.195 4.518 4.740 -0.046 0.000 0.251 479 N C -0.970 174.566 175.510 0.045 0.000 1.040 479 N CA 0.514 53.598 53.050 0.055 0.000 0.712 479 N CB -1.733 36.748 38.487 -0.009 0.000 0.912 479 N HN 0.260 nan 8.380 nan 0.000 0.545 480 L N -0.034 121.223 121.223 0.056 0.000 2.295 480 L HA 0.606 4.918 4.340 -0.046 0.000 0.285 480 L C 0.891 177.711 176.870 -0.084 0.000 1.035 480 L CA -0.860 53.976 54.840 -0.007 0.000 0.806 480 L CB 1.567 43.626 42.059 0.000 0.000 1.214 480 L HN 0.208 nan 8.230 nan 0.000 0.426 481 A N 5.900 128.659 122.820 -0.101 0.000 2.457 481 A HA 0.466 4.758 4.320 -0.046 0.000 0.298 481 A C -0.105 177.352 177.584 -0.211 0.000 1.288 481 A CA -0.278 51.671 52.037 -0.146 0.000 0.956 481 A CB -0.595 18.345 19.000 -0.100 0.000 1.135 481 A HN 0.683 nan 8.150 nan 0.000 0.535 482 I N 0.961 121.295 120.570 -0.394 0.000 2.460 482 I HA 0.635 4.778 4.170 -0.046 0.000 0.298 482 I C -2.510 173.338 176.117 -0.448 0.000 0.989 482 I CA -2.893 58.151 61.300 -0.427 0.000 1.173 482 I CB 2.329 40.023 38.000 -0.510 0.000 1.338 482 I HN 0.295 nan 8.210 nan 0.000 0.456 483 P HA 0.043 nan 4.420 nan 0.000 0.269 483 P C 0.608 177.909 177.300 0.001 0.000 1.209 483 P CA -0.022 63.026 63.100 -0.086 0.000 0.776 483 P CB 0.978 32.655 31.700 -0.039 0.000 0.876 484 T N -0.945 113.676 114.554 0.112 0.000 2.942 484 T HA -0.018 4.305 4.350 -0.046 0.000 0.265 484 T C 0.573 175.340 174.700 0.112 0.000 1.062 484 T CA 0.562 62.786 62.100 0.207 0.000 1.139 484 T CB -0.246 68.721 68.868 0.165 0.000 0.883 484 T HN 0.696 nan 8.240 nan 0.000 0.468 485 E N -0.536 119.700 120.200 0.060 0.000 2.416 485 E HA 0.640 4.963 4.350 -0.046 0.000 0.280 485 E C -2.178 174.432 176.600 0.016 0.000 1.055 485 E CA -1.243 55.177 56.400 0.034 0.000 0.825 485 E CB 1.208 30.925 29.700 0.028 0.000 1.312 485 E HN 0.090 nan 8.360 nan 0.000 0.452 486 L N 1.041 122.268 121.223 0.006 0.000 2.513 486 L HA 0.474 4.787 4.340 -0.046 0.000 0.261 486 L C -2.822 174.043 176.870 -0.008 0.000 0.945 486 L CA -1.585 53.253 54.840 -0.005 0.000 0.848 486 L CB 2.265 44.317 42.059 -0.011 0.000 1.334 486 L HN 0.486 nan 8.230 nan 0.000 0.407 487 P HA 0.391 nan 4.420 nan 0.000 0.267 487 P C 0.584 177.873 177.300 -0.018 0.000 1.209 487 P CA 0.840 63.931 63.100 -0.014 0.000 0.763 487 P CB 0.785 32.475 31.700 -0.017 0.000 0.816 488 G N 1.621 110.410 108.800 -0.017 0.000 2.241 488 G HA2 -0.196 3.737 3.960 -0.046 0.000 0.244 488 G HA3 -0.196 3.737 3.960 -0.046 0.000 0.244 488 G C 0.089 174.977 174.900 -0.019 0.000 0.998 488 G CA 0.175 45.263 45.100 -0.020 0.000 0.621 488 G HN 0.679 nan 8.290 nan 0.000 0.519 489 V N -1.553 118.351 119.914 -0.017 0.000 2.919 489 V HA 0.791 4.884 4.120 -0.046 0.000 0.316 489 V C -0.063 176.026 176.094 -0.009 0.000 1.077 489 V CA -0.946 61.344 62.300 -0.015 0.000 0.977 489 V CB 1.984 33.797 31.823 -0.016 0.000 1.039 489 V HN 0.165 nan 8.190 nan 0.000 0.441 490 D N 1.724 122.119 120.400 -0.008 0.000 2.371 490 D HA 0.248 4.860 4.640 -0.046 0.000 0.256 490 D C 1.332 177.634 176.300 0.004 0.000 1.193 490 D CA 0.480 54.478 54.000 -0.003 0.000 0.881 490 D CB 1.610 42.407 40.800 -0.005 0.000 1.143 490 D HN 0.737 nan 8.370 nan 0.000 0.473 491 T N 2.906 117.465 114.554 0.009 0.000 2.849 491 T HA -0.166 4.157 4.350 -0.046 0.000 0.270 491 T C 2.077 176.792 174.700 0.025 0.000 1.066 491 T CA 1.922 64.034 62.100 0.020 0.000 1.130 491 T CB -0.280 68.601 68.868 0.022 0.000 0.864 491 T HN 0.552 nan 8.240 nan 0.000 0.481 492 K N 1.875 122.284 120.400 0.016 0.000 2.152 492 K HA 0.041 4.334 4.320 -0.046 0.000 0.206 492 K C 2.099 178.711 176.600 0.019 0.000 1.048 492 K CA 1.556 57.853 56.287 0.017 0.000 0.933 492 K CB -1.196 nan 32.500 nan 0.000 0.721 492 K HN 0.831 nan 8.250 nan 0.000 0.447 493 I N -2.871 117.708 120.570 0.015 0.000 3.419 493 I HA 0.142 4.284 4.170 -0.046 0.000 0.286 493 I C 1.907 178.036 176.117 0.019 0.000 1.268 493 I CA 0.288 61.598 61.300 0.016 0.000 1.414 493 I CB 0.027 38.031 38.000 0.007 0.000 1.074 493 I HN 0.115 nan 8.210 nan 0.000 0.457 494 L N 0.866 122.102 121.223 0.021 0.000 2.141 494 L HA -0.017 4.295 4.340 -0.046 0.000 0.209 494 L C 0.658 177.533 176.870 0.007 0.000 1.094 494 L CA 0.971 55.818 54.840 0.011 0.000 0.763 494 L CB -0.478 41.592 42.059 0.019 0.000 0.908 494 L HN 0.331 nan 8.230 nan 0.000 0.437 495 D N 0.188 120.613 120.400 0.042 0.000 2.427 495 D HA 0.137 4.750 4.640 -0.046 0.000 0.226 495 D C -1.587 174.698 176.300 -0.025 0.000 1.076 495 D CA -2.419 51.601 54.000 0.033 0.000 0.849 495 D CB 1.538 42.414 40.800 0.128 0.000 1.052 495 D HN -0.130 nan 8.370 nan 0.000 0.515 496 P HA -0.190 nan 4.420 nan 0.000 0.218 496 P C 1.080 178.399 177.300 0.031 0.000 1.146 496 P CA 0.888 64.008 63.100 0.033 0.000 0.820 496 P CB 0.447 32.227 31.700 0.134 0.000 0.778 497 R N -0.601 119.735 120.500 -0.272 0.000 2.148 497 R HA -0.033 4.280 4.340 -0.046 0.000 0.227 497 R C 2.019 178.382 176.300 0.105 0.000 1.103 497 R CA 0.930 56.950 56.100 -0.133 0.000 0.983 497 R CB -0.587 29.510 30.300 -0.339 0.000 0.874 497 R HN 0.238 nan 8.270 nan 0.000 0.451 498 N N 0.105 118.833 118.700 0.048 0.000 2.381 498 N HA -0.105 4.607 4.740 -0.046 0.000 0.182 498 N C 1.549 177.100 175.510 0.068 0.000 1.025 498 N CA 1.637 54.721 53.050 0.056 0.000 0.888 498 N CB -0.201 38.303 38.487 0.028 0.000 0.965 498 N HN 0.336 nan 8.380 nan 0.000 0.438 499 T N -2.896 111.698 114.554 0.067 0.000 3.148 499 T HA 0.069 4.392 4.350 -0.046 0.000 0.253 499 T C 0.273 174.874 174.700 -0.164 0.000 1.134 499 T CA 0.078 62.151 62.100 -0.046 0.000 1.051 499 T CB -0.324 68.486 68.868 -0.096 0.000 0.959 499 T HN -0.018 nan 8.240 nan 0.000 0.525 500 Y N -0.352 120.014 120.300 0.109 0.000 2.528 500 Y HA 0.696 5.219 4.550 -0.045 0.000 0.335 500 Y C 1.603 177.558 175.900 0.091 0.000 1.093 500 Y CA -0.883 57.291 58.100 0.124 0.000 1.134 500 Y CB 1.411 39.978 38.460 0.180 0.000 1.253 500 Y HN -0.001 nan 8.280 nan 0.000 0.478 501 A N 1.096 124.064 122.820 0.246 0.000 1.902 501 A HA -0.027 4.266 4.320 -0.046 0.000 0.217 501 A C 0.640 178.313 177.584 0.149 0.000 1.181 501 A CA 1.673 53.803 52.037 0.154 0.000 0.623 501 A CB -0.600 18.476 19.000 0.126 0.000 0.818 501 A HN 0.577 nan 8.150 nan 0.000 0.443 502 S N -2.219 113.590 115.700 0.182 0.000 2.538 502 S HA 0.547 4.990 4.470 -0.046 0.000 0.288 502 S C -2.203 172.494 174.600 0.162 0.000 1.108 502 S CA -1.101 57.182 58.200 0.138 0.000 0.971 502 S CB 2.152 65.413 63.200 0.102 0.000 1.041 502 S HN 0.091 nan 8.310 nan 0.000 0.483 503 P HA -0.059 nan 4.420 nan 0.000 0.228 503 P C 0.786 178.184 177.300 0.163 0.000 1.151 503 P CA 0.832 64.026 63.100 0.157 0.000 0.770 503 P CB 0.204 31.966 31.700 0.103 0.000 0.786 504 E N 0.510 120.775 120.200 0.108 0.000 2.152 504 E HA -0.131 4.192 4.350 -0.046 0.000 0.192 504 E C 2.156 178.772 176.600 0.026 0.000 0.983 504 E CA 0.914 57.359 56.400 0.075 0.000 0.818 504 E CB -0.326 29.408 29.700 0.057 0.000 0.758 504 E HN 0.477 nan 8.360 nan 0.000 0.467 505 Q N -0.750 119.052 119.800 0.002 0.000 2.050 505 Q HA -0.172 4.141 4.340 -0.046 0.000 0.202 505 Q C 1.986 177.785 176.000 -0.335 0.000 0.980 505 Q CA 1.447 57.185 55.803 -0.107 0.000 0.840 505 Q CB -0.330 28.394 28.738 -0.024 0.000 0.898 505 Q HN 0.313 nan 8.270 nan 0.000 0.424 506 W N 1.862 122.799 121.300 -0.606 0.000 2.335 506 W HA -0.279 4.348 4.660 -0.055 0.000 0.311 506 W C 2.408 178.809 176.519 -0.197 0.000 1.213 506 W CA 1.981 58.981 57.345 -0.575 0.000 1.274 506 W CB -0.250 29.024 29.460 -0.311 0.000 1.148 506 W HN 0.136 nan 8.180 nan 0.000 0.498 507 Q N 0.905 120.704 119.800 -0.000 0.000 2.045 507 Q HA -0.312 4.000 4.340 -0.046 0.000 0.206 507 Q C 2.195 178.064 176.000 -0.219 0.000 0.991 507 Q CA 2.734 58.490 55.803 -0.078 0.000 0.851 507 Q CB -0.924 27.869 28.738 0.090 0.000 0.911 507 Q HN 0.568 nan 8.270 nan 0.000 0.418 508 E N -0.429 119.682 120.200 -0.148 0.000 2.058 508 E HA -0.226 4.096 4.350 -0.046 0.000 0.194 508 E C 1.759 178.271 176.600 -0.147 0.000 0.997 508 E CA 1.459 57.791 56.400 -0.114 0.000 0.801 508 E CB -0.029 29.635 29.700 -0.059 0.000 0.746 508 E HN 0.373 nan 8.360 nan 0.000 0.450 509 K N 0.012 120.292 120.400 -0.199 0.000 2.097 509 K HA -0.074 4.219 4.320 -0.046 0.000 0.205 509 K C 2.151 178.604 176.600 -0.244 0.000 1.050 509 K CA 0.914 57.117 56.287 -0.141 0.000 0.938 509 K CB -0.082 32.361 32.500 -0.095 0.000 0.718 509 K HN 0.126 nan 8.250 nan 0.000 0.442 510 A N 1.890 124.406 122.820 -0.507 0.000 1.933 510 A HA -0.195 4.098 4.320 -0.046 0.000 0.218 510 A C 1.890 179.327 177.584 -0.246 0.000 1.175 510 A CA 1.385 53.118 52.037 -0.508 0.000 0.628 510 A CB -0.304 17.991 19.000 -1.175 0.000 0.814 510 A HN 0.284 nan 8.150 nan 0.000 0.444 511 E N -0.829 119.229 120.200 -0.237 0.000 2.106 511 E HA -0.115 4.207 4.350 -0.046 0.000 0.192 511 E C 2.021 178.550 176.600 -0.118 0.000 0.984 511 E CA 1.466 57.767 56.400 -0.165 0.000 0.806 511 E CB -0.282 29.345 29.700 -0.122 0.000 0.750 511 E HN 0.595 nan 8.360 nan 0.000 0.458 512 T N 1.771 116.266 114.554 -0.099 0.000 2.674 512 T HA -0.152 4.170 4.350 -0.046 0.000 0.265 512 T C 1.842 176.477 174.700 -0.108 0.000 1.039 512 T CA 0.887 62.950 62.100 -0.062 0.000 1.150 512 T CB -0.275 68.591 68.868 -0.003 0.000 0.864 512 T HN 0.033 nan 8.240 nan 0.000 0.427 513 L N 1.600 122.708 121.223 -0.192 0.000 2.012 513 L HA 0.041 4.353 4.340 -0.046 0.000 0.210 513 L C 2.635 179.582 176.870 0.128 0.000 1.073 513 L CA 2.015 56.741 54.840 -0.190 0.000 0.748 513 L CB -1.223 40.709 42.059 -0.212 0.000 0.891 513 L HN 0.239 nan 8.230 nan 0.000 0.431 514 A N -0.625 122.207 122.820 0.020 0.000 1.908 514 A HA -0.281 4.011 4.320 -0.046 0.000 0.218 514 A C 2.340 179.905 177.584 -0.031 0.000 1.181 514 A CA 2.204 54.128 52.037 -0.190 0.000 0.627 514 A CB -0.573 18.129 19.000 -0.497 0.000 0.818 514 A HN 0.541 nan 8.150 nan 0.000 0.445 515 K N -0.442 119.937 120.400 -0.036 0.000 2.057 515 K HA -0.045 4.247 4.320 -0.046 0.000 0.207 515 K C 1.862 178.476 176.600 0.023 0.000 1.049 515 K CA 1.396 57.675 56.287 -0.014 0.000 0.931 515 K CB -0.397 32.089 32.500 -0.023 0.000 0.714 515 K HN 0.493 nan 8.250 nan 0.000 0.440 516 L N -0.301 120.955 121.223 0.054 0.000 2.017 516 L HA -0.187 4.125 4.340 -0.046 0.000 0.208 516 L C 2.277 179.093 176.870 -0.090 0.000 1.073 516 L CA 1.310 56.174 54.840 0.041 0.000 0.745 516 L CB -0.493 41.670 42.059 0.173 0.000 0.894 516 L HN 0.084 nan 8.230 nan 0.000 0.432 517 F N 0.205 120.145 119.950 -0.016 0.000 2.095 517 F HA -0.254 4.251 4.527 -0.035 0.000 0.298 517 F C 2.396 178.182 175.800 -0.023 0.000 1.104 517 F CA 1.648 59.643 58.000 -0.009 0.000 1.232 517 F CB -0.299 38.812 39.000 0.186 0.000 0.987 517 F HN -0.076 nan 8.300 nan 0.000 0.475 518 I N -0.207 120.482 120.570 0.197 0.000 2.179 518 I HA -0.310 3.833 4.170 -0.046 0.000 0.242 518 I C 2.213 178.369 176.117 0.065 0.000 1.088 518 I CA 1.804 63.185 61.300 0.136 0.000 1.357 518 I CB -0.488 37.541 38.000 0.049 0.000 1.051 518 I HN 0.104 nan 8.210 nan 0.000 0.409 519 D N 0.942 121.329 120.400 -0.021 0.000 2.117 519 D HA -0.260 4.352 4.640 -0.046 0.000 0.197 519 D C 1.945 178.160 176.300 -0.142 0.000 0.987 519 D CA 1.509 55.467 54.000 -0.069 0.000 0.829 519 D CB -0.274 40.480 40.800 -0.077 0.000 0.961 519 D HN 0.228 nan 8.370 nan 0.000 0.460 520 N N -0.807 117.723 118.700 -0.284 0.000 2.142 520 N HA -0.184 4.529 4.740 -0.046 0.000 0.186 520 N C 1.752 177.136 175.510 -0.210 0.000 1.023 520 N CA 0.662 53.462 53.050 -0.418 0.000 0.852 520 N CB -0.447 37.401 38.487 -1.065 0.000 0.998 520 N HN 0.225 nan 8.380 nan 0.000 0.424 521 F N 1.840 121.695 119.950 -0.158 0.000 2.502 521 F HA -0.060 4.450 4.527 -0.028 0.000 0.298 521 F C 1.890 177.710 175.800 0.034 0.000 1.111 521 F CA 0.690 58.713 58.000 0.038 0.000 1.445 521 F CB -0.262 38.800 39.000 0.103 0.000 1.081 521 F HN 0.050 nan 8.300 nan 0.000 0.558 522 D N 0.756 121.169 120.400 0.021 0.000 2.190 522 D HA -0.246 4.367 4.640 -0.046 0.000 0.200 522 D C 2.051 178.256 176.300 -0.160 0.000 0.992 522 D CA 1.493 55.478 54.000 -0.026 0.000 0.854 522 D CB -0.151 40.634 40.800 -0.025 0.000 0.936 522 D HN 0.471 nan 8.370 nan 0.000 0.462 523 K N -1.094 119.107 120.400 -0.331 0.000 2.504 523 K HA -0.135 4.158 4.320 -0.046 0.000 0.195 523 K C 0.922 177.232 176.600 -0.482 0.000 1.036 523 K CA 0.812 56.856 56.287 -0.404 0.000 0.984 523 K CB -0.219 31.992 32.500 -0.482 0.000 0.788 523 K HN 0.259 nan 8.250 nan 0.000 0.488 524 Y N 1.961 122.045 120.300 -0.361 0.000 2.497 524 Y HA 0.017 4.539 4.550 -0.047 0.000 0.265 524 Y C 2.235 177.982 175.900 -0.255 0.000 1.111 524 Y CA 0.760 58.607 58.100 -0.421 0.000 1.288 524 Y CB 0.080 37.975 38.460 -0.942 0.000 1.082 524 Y HN 0.228 nan 8.280 nan 0.000 0.536 525 T N -2.141 112.384 114.554 -0.048 0.000 3.155 525 T HA -0.131 4.192 4.350 -0.046 0.000 0.264 525 T C 1.075 175.793 174.700 0.031 0.000 1.160 525 T CA 0.993 63.123 62.100 0.050 0.000 1.075 525 T CB -0.724 68.198 68.868 0.090 0.000 0.921 525 T HN 0.510 nan 8.240 nan 0.000 0.533 526 D N 1.171 121.573 120.400 0.004 0.000 2.144 526 D HA -0.081 4.531 4.640 -0.046 0.000 0.199 526 D C 1.110 177.417 176.300 0.012 0.000 0.984 526 D CA 1.028 55.029 54.000 0.001 0.000 0.834 526 D CB -0.563 40.229 40.800 -0.014 0.000 0.955 526 D HN 0.426 nan 8.370 nan 0.000 0.465 527 T N -0.894 113.674 114.554 0.023 0.000 2.907 527 T HA 0.322 4.645 4.350 -0.046 0.000 0.284 527 T C -1.978 172.749 174.700 0.045 0.000 1.004 527 T CA -2.271 59.844 62.100 0.025 0.000 1.063 527 T CB 1.418 70.297 68.868 0.018 0.000 0.992 527 T HN -0.289 nan 8.240 nan 0.000 0.483 528 P HA -0.049 nan 4.420 nan 0.000 0.216 528 P C 1.270 178.607 177.300 0.063 0.000 1.150 528 P CA 1.340 64.467 63.100 0.045 0.000 0.843 528 P CB -0.008 31.710 31.700 0.030 0.000 0.787 529 A N -0.318 122.539 122.820 0.061 0.000 1.877 529 A HA -0.089 4.204 4.320 -0.046 0.000 0.216 529 A C 2.482 180.142 177.584 0.127 0.000 1.186 529 A CA 2.116 54.199 52.037 0.076 0.000 0.620 529 A CB -1.824 17.211 19.000 0.060 0.000 0.822 529 A HN 0.291 nan 8.150 nan 0.000 0.443 530 G N -0.927 107.956 108.800 0.139 0.000 2.421 530 G HA2 0.119 4.051 3.960 -0.046 0.000 0.217 530 G HA3 0.119 4.051 3.960 -0.046 0.000 0.217 530 G C 1.643 176.732 174.900 0.316 0.000 1.143 530 G CA 1.161 46.399 45.100 0.230 0.000 0.784 530 G HN 0.775 nan 8.290 nan 0.000 0.541 531 A N 0.976 123.911 122.820 0.191 0.000 2.015 531 A HA 0.401 4.693 4.320 -0.046 0.000 0.219 531 A C 2.698 180.375 177.584 0.155 0.000 1.163 531 A CA 1.863 54.004 52.037 0.173 0.000 0.646 531 A CB -0.464 18.597 19.000 0.102 0.000 0.806 531 A HN 0.617 nan 8.150 nan 0.000 0.448 532 A N -0.229 122.670 122.820 0.132 0.000 1.929 532 A HA 0.069 4.362 4.320 -0.046 0.000 0.216 532 A C 2.009 179.652 177.584 0.097 0.000 1.176 532 A CA 1.172 53.264 52.037 0.092 0.000 0.628 532 A CB -0.501 18.542 19.000 0.072 0.000 0.816 532 A HN 0.446 nan 8.150 nan 0.000 0.444 533 L N 0.552 121.875 121.223 0.168 0.000 2.362 533 L HA -0.135 4.178 4.340 -0.046 0.000 0.219 533 L C 2.498 179.383 176.870 0.024 0.000 1.134 533 L CA 1.000 55.927 54.840 0.144 0.000 0.807 533 L CB -0.555 41.680 42.059 0.294 0.000 0.927 533 L HN 0.459 nan 8.230 nan 0.000 0.447 534 V N -2.708 117.272 119.914 0.109 0.000 2.568 534 V HA -0.250 3.843 4.120 -0.046 0.000 0.253 534 V C 2.551 178.553 176.094 -0.153 0.000 1.072 534 V CA 1.627 63.934 62.300 0.011 0.000 1.084 534 V CB -1.252 30.652 31.823 0.134 0.000 0.676 534 V HN 0.332 nan 8.190 nan 0.000 0.469 535 A N 0.599 123.358 122.820 -0.102 0.000 2.015 535 A HA 0.223 4.516 4.320 -0.046 0.000 0.219 535 A C 2.342 179.801 177.584 -0.209 0.000 1.163 535 A CA 1.745 53.706 52.037 -0.126 0.000 0.646 535 A CB -0.787 18.174 19.000 -0.066 0.000 0.806 535 A HN 1.020 nan 8.150 nan 0.000 0.448 536 A N -0.556 122.106 122.820 -0.263 0.000 2.206 536 A HA 0.445 4.737 4.320 -0.046 0.000 0.211 536 A C 1.365 178.538 177.584 -0.685 0.000 1.158 536 A CA 0.835 52.680 52.037 -0.320 0.000 0.761 536 A CB -0.688 18.209 19.000 -0.171 0.000 0.801 536 A HN 0.643 nan 8.150 nan 0.000 0.473 537 G N -0.476 107.714 108.800 -1.018 0.000 2.557 537 G HA2 0.509 4.442 3.960 -0.046 0.000 0.302 537 G HA3 0.509 4.442 3.960 -0.046 0.000 0.302 537 G C -2.799 171.686 174.900 -0.692 0.000 1.311 537 G CA -1.584 42.639 45.100 -1.463 0.000 1.030 537 G HN 0.105 nan 8.290 nan 0.000 0.509 538 P HA 0.440 nan 4.420 nan 0.000 0.270 538 P C -0.351 176.711 177.300 -0.397 0.000 1.227 538 P CA 0.163 62.910 63.100 -0.589 0.000 0.788 538 P CB 0.425 31.626 31.700 -0.833 0.000 0.926 539 K N 1.367 121.557 120.400 -0.351 0.000 2.565 539 K HA 0.418 4.710 4.320 -0.046 0.000 0.251 539 K C -0.950 175.534 176.600 -0.194 0.000 0.956 539 K CA -0.645 55.509 56.287 -0.222 0.000 0.809 539 K CB 0.673 33.074 32.500 -0.166 0.000 1.267 539 K HN 0.263 nan 8.250 nan 0.000 0.438 540 L N 0.000 121.132 121.223 -0.151 0.000 2.949 540 L HA 0.000 4.313 4.340 -0.046 0.000 0.249 540 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 540 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502