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 3fsr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.426 176.300 0.210 0.000 1.140 1 M CA 0.000 55.416 55.300 0.193 0.000 0.988 1 M CB 0.000 32.776 32.600 0.292 0.000 1.302 2 K N 0.413 120.962 120.400 0.248 0.000 2.143 2 K HA 0.834 5.154 4.320 -0.001 0.000 0.272 2 K C -0.580 176.377 176.600 0.596 0.000 1.001 2 K CA -0.166 56.353 56.287 0.387 0.000 0.915 2 K CB 1.790 34.503 32.500 0.355 0.000 1.047 2 K HN 0.867 nan 8.250 nan 0.000 0.458 3 G N 2.235 111.410 108.800 0.626 0.000 2.733 3 G HA2 0.358 4.318 3.960 -0.001 0.000 0.297 3 G HA3 0.358 4.318 3.960 -0.001 0.000 0.297 3 G C -2.079 172.903 174.900 0.137 0.000 1.422 3 G CA -0.681 44.702 45.100 0.473 0.000 0.942 3 G HN 0.478 nan 8.290 nan 0.000 0.510 4 F N 2.397 122.024 119.950 -0.537 0.000 2.391 4 F HA 0.718 5.260 4.527 0.024 0.000 0.359 4 F C 0.328 175.827 175.800 -0.503 0.000 1.122 4 F CA -0.498 56.866 58.000 -1.060 0.000 1.120 4 F CB 1.018 39.052 39.000 -1.610 0.000 1.142 4 F HN 0.669 nan 8.300 nan 0.000 0.483 5 A N 6.917 129.198 122.820 -0.899 0.000 2.423 5 A HA 0.597 4.917 4.320 -0.001 0.000 0.304 5 A C -0.846 176.333 177.584 -0.676 0.000 1.104 5 A CA -1.024 50.663 52.037 -0.583 0.000 0.757 5 A CB 1.347 20.139 19.000 -0.347 0.000 1.313 5 A HN 0.845 nan 8.150 nan 0.000 0.423 6 M N 3.245 122.578 119.600 -0.446 0.000 2.220 6 M HA 0.227 4.707 4.480 -0.001 0.000 0.343 6 M C -0.421 175.707 176.300 -0.286 0.000 1.470 6 M CA -0.103 54.979 55.300 -0.363 0.000 1.161 6 M CB -0.175 32.281 32.600 -0.239 0.000 1.737 6 M HN 0.732 nan 8.290 nan 0.000 0.464 7 L N 3.341 124.403 121.223 -0.269 0.000 2.023 7 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 7 L C 0.925 177.784 176.870 -0.017 0.000 1.073 7 L CA 0.552 55.297 54.840 -0.158 0.000 0.745 7 L CB -0.692 41.295 42.059 -0.121 0.000 0.900 7 L HN 0.863 nan 8.230 nan 0.000 0.435 8 S N -1.168 114.495 115.700 -0.062 0.000 2.611 8 S HA 0.392 4.861 4.470 -0.001 0.000 0.268 8 S C -0.467 174.082 174.600 -0.086 0.000 1.156 8 S CA -1.117 57.066 58.200 -0.029 0.000 0.817 8 S CB 1.120 64.323 63.200 0.006 0.000 1.122 8 S HN 0.217 nan 8.310 nan 0.000 0.466 9 I N 0.385 120.919 120.570 -0.060 0.000 2.919 9 I HA 0.412 4.582 4.170 -0.001 0.000 0.299 9 I C 1.375 177.444 176.117 -0.080 0.000 1.221 9 I CA 0.880 62.138 61.300 -0.069 0.000 1.424 9 I CB -1.202 36.789 38.000 -0.014 0.000 1.358 9 I HN 1.442 nan 8.210 nan 0.000 0.551 10 G N 4.171 112.855 108.800 -0.193 0.000 2.179 10 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 10 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 10 G C 0.150 174.987 174.900 -0.104 0.000 0.977 10 G CA 0.026 45.061 45.100 -0.109 0.000 0.641 10 G HN 0.735 nan 8.290 nan 0.000 0.533 11 K N 0.010 120.298 120.400 -0.187 0.000 2.397 11 K HA 0.675 4.994 4.320 -0.001 0.000 0.253 11 K C -0.314 176.140 176.600 -0.244 0.000 0.932 11 K CA -0.459 55.751 56.287 -0.128 0.000 0.795 11 K CB 3.159 35.621 32.500 -0.063 0.000 1.159 11 K HN 0.698 nan 8.250 nan 0.000 0.424 12 V N -1.740 118.027 119.914 -0.246 0.000 2.925 12 V HA 0.981 5.101 4.120 -0.001 0.000 0.311 12 V C -0.256 175.554 176.094 -0.475 0.000 1.104 12 V CA -0.658 61.347 62.300 -0.492 0.000 0.954 12 V CB 1.785 33.212 31.823 -0.659 0.000 1.022 12 V HN 0.929 nan 8.190 nan 0.000 0.427 13 G N 0.895 109.264 108.800 -0.718 0.000 2.506 13 G HA2 0.502 4.461 3.960 -0.001 0.000 0.292 13 G HA3 0.502 4.461 3.960 -0.001 0.000 0.292 13 G C -2.285 172.314 174.900 -0.503 0.000 1.425 13 G CA -0.895 43.931 45.100 -0.456 0.000 0.788 13 G HN 0.821 nan 8.290 nan 0.000 0.490 14 W N 0.653 121.907 121.300 -0.077 0.000 2.287 14 W HA 0.599 5.193 4.660 -0.110 0.000 0.313 14 W C 0.957 177.460 176.519 -0.027 0.000 1.267 14 W CA -0.158 57.191 57.345 0.007 0.000 1.201 14 W CB 0.975 30.490 29.460 0.092 0.000 1.196 14 W HN 0.548 nan 8.180 nan 0.000 0.536 15 I N -1.176 119.522 120.570 0.214 0.000 3.322 15 I HA 0.619 4.788 4.170 -0.001 0.000 0.313 15 I C -0.508 175.708 176.117 0.166 0.000 1.129 15 I CA -1.417 59.957 61.300 0.123 0.000 0.963 15 I CB 2.133 40.133 38.000 0.000 0.000 1.273 15 I HN 0.139 nan 8.210 nan 0.000 0.473 16 E N 1.935 122.198 120.200 0.105 0.000 2.199 16 E HA 0.558 4.907 4.350 -0.001 0.000 0.269 16 E C -1.357 175.290 176.600 0.079 0.000 0.899 16 E CA -0.732 55.732 56.400 0.107 0.000 0.772 16 E CB 2.663 32.413 29.700 0.084 0.000 1.155 16 E HN 0.508 nan 8.360 nan 0.000 0.408 17 K N 0.998 121.455 120.400 0.095 0.000 2.466 17 K HA 0.303 4.623 4.320 -0.001 0.000 0.260 17 K C -0.525 176.121 176.600 0.076 0.000 1.011 17 K CA -0.875 55.456 56.287 0.073 0.000 0.871 17 K CB 2.370 34.916 32.500 0.076 0.000 1.404 17 K HN 0.385 nan 8.250 nan 0.000 0.450 18 E N 2.104 122.337 120.200 0.055 0.000 2.338 18 E HA 0.001 4.351 4.350 -0.001 0.000 0.272 18 E C -0.744 175.891 176.600 0.059 0.000 1.029 18 E CA -0.219 56.207 56.400 0.044 0.000 0.872 18 E CB 0.868 30.582 29.700 0.024 0.000 1.015 18 E HN 0.309 nan 8.360 nan 0.000 0.417 19 K N 5.892 126.318 120.400 0.043 0.000 2.447 19 K HA 0.096 4.416 4.320 -0.001 0.000 0.281 19 K C -2.046 174.560 176.600 0.010 0.000 1.031 19 K CA -1.221 55.081 56.287 0.024 0.000 1.019 19 K CB 0.407 32.844 32.500 -0.105 0.000 0.918 19 K HN 0.303 nan 8.250 nan 0.000 0.476 20 P HA 0.052 nan 4.420 nan 0.000 0.269 20 P C -1.369 175.962 177.300 0.052 0.000 1.215 20 P CA -0.322 62.825 63.100 0.080 0.000 0.780 20 P CB 1.181 32.988 31.700 0.179 0.000 0.898 21 A N 3.296 126.160 122.820 0.073 0.000 2.355 21 A HA 0.748 5.067 4.320 -0.001 0.000 0.324 21 A C -2.607 175.064 177.584 0.144 0.000 1.117 21 A CA -1.679 50.392 52.037 0.057 0.000 0.785 21 A CB 0.664 19.675 19.000 0.018 0.000 1.254 21 A HN 0.361 nan 8.150 nan 0.000 0.453 22 P HA 0.411 nan 4.420 nan 0.000 0.290 22 P C 0.438 177.805 177.300 0.112 0.000 1.276 22 P CA 0.039 63.212 63.100 0.120 0.000 0.808 22 P CB 1.249 32.958 31.700 0.015 0.000 0.966 23 G N 3.452 112.361 108.800 0.182 0.000 2.684 23 G HA2 0.144 4.103 3.960 -0.001 0.000 0.255 23 G HA3 0.144 4.103 3.960 -0.001 0.000 0.255 23 G C -1.581 173.354 174.900 0.059 0.000 1.219 23 G CA -1.069 44.110 45.100 0.132 0.000 0.901 23 G HN 0.282 nan 8.290 nan 0.000 0.548 24 P HA -0.086 nan 4.420 nan 0.000 0.217 24 P C 0.983 178.043 177.300 -0.400 0.000 1.148 24 P CA 1.284 64.229 63.100 -0.258 0.000 0.828 24 P CB 0.020 31.469 31.700 -0.419 0.000 0.783 25 F N -1.859 118.118 119.950 0.044 0.000 2.695 25 F HA 0.161 4.688 4.527 -0.001 0.000 0.303 25 F C 0.811 176.625 175.800 0.024 0.000 1.091 25 F CA -0.134 57.891 58.000 0.043 0.000 1.300 25 F CB -0.172 38.861 39.000 0.054 0.000 1.071 25 F HN -0.182 nan 8.300 nan 0.000 0.578 26 D N 0.308 120.778 120.400 0.116 0.000 2.385 26 D HA 0.648 5.287 4.640 -0.001 0.000 0.254 26 D C -0.263 175.987 176.300 -0.082 0.000 1.053 26 D CA -0.324 53.666 54.000 -0.017 0.000 0.992 26 D CB 1.873 42.632 40.800 -0.067 0.000 1.145 26 D HN 0.011 nan 8.370 nan 0.000 0.523 27 A N 0.546 123.257 122.820 -0.183 0.000 2.435 27 A HA 0.613 4.932 4.320 -0.001 0.000 0.304 27 A C -1.068 176.404 177.584 -0.188 0.000 1.064 27 A CA -0.648 51.304 52.037 -0.142 0.000 0.727 27 A CB 1.167 20.089 19.000 -0.130 0.000 1.284 27 A HN 0.378 nan 8.150 nan 0.000 0.415 28 I N 1.834 122.327 120.570 -0.129 0.000 2.377 28 I HA 0.514 4.684 4.170 -0.001 0.000 0.293 28 I C -0.457 175.558 176.117 -0.169 0.000 0.987 28 I CA -0.553 60.674 61.300 -0.121 0.000 1.185 28 I CB 1.128 39.075 38.000 -0.089 0.000 1.341 28 I HN 0.296 nan 8.210 nan 0.000 0.455 29 V N 6.643 126.340 119.914 -0.361 0.000 2.656 29 V HA 0.513 4.632 4.120 -0.001 0.000 0.307 29 V C 0.006 175.774 176.094 -0.544 0.000 1.051 29 V CA -0.966 61.027 62.300 -0.513 0.000 0.893 29 V CB 2.504 33.869 31.823 -0.764 0.000 0.999 29 V HN 0.816 nan 8.190 nan 0.000 0.426 30 R N 3.924 124.279 120.500 -0.242 0.000 2.407 30 R HA 0.638 4.978 4.340 -0.001 0.000 0.303 30 R C -2.924 173.311 176.300 -0.108 0.000 0.981 30 R CA -1.878 54.075 56.100 -0.246 0.000 0.905 30 R CB 1.501 31.635 30.300 -0.277 0.000 1.099 30 R HN 0.359 nan 8.270 nan 0.000 0.459 31 P HA 0.034 nan 4.420 nan 0.000 0.271 31 P C -0.141 177.215 177.300 0.093 0.000 1.216 31 P CA -0.194 63.029 63.100 0.205 0.000 0.771 31 P CB 0.761 32.645 31.700 0.307 0.000 0.864 32 L N 1.241 122.524 121.223 0.099 0.000 2.537 32 L HA 0.430 4.770 4.340 -0.001 0.000 0.224 32 L C 0.840 177.757 176.870 0.079 0.000 1.065 32 L CA 0.374 55.254 54.840 0.067 0.000 0.860 32 L CB 0.175 42.267 42.059 0.055 0.000 1.086 32 L HN 0.397 nan 8.230 nan 0.000 0.482 33 A N 0.192 123.071 122.820 0.097 0.000 2.566 33 A HA 0.639 4.958 4.320 -0.001 0.000 0.297 33 A C -1.157 176.488 177.584 0.101 0.000 1.059 33 A CA -0.453 51.636 52.037 0.087 0.000 0.691 33 A CB 1.703 20.739 19.000 0.059 0.000 1.282 33 A HN -0.108 nan 8.150 nan 0.000 0.401 34 V N -1.719 118.256 119.914 0.101 0.000 3.078 34 V HA 1.026 5.146 4.120 -0.001 0.000 0.311 34 V C -0.164 175.991 176.094 0.103 0.000 1.138 34 V CA -0.397 61.982 62.300 0.132 0.000 1.007 34 V CB 1.402 33.377 31.823 0.254 0.000 1.045 34 V HN 2.345 nan 8.190 nan 0.000 0.432 35 A N 3.526 126.421 122.820 0.126 0.000 2.393 35 A HA 1.007 5.327 4.320 -0.001 0.000 0.306 35 A C -2.973 174.713 177.584 0.171 0.000 1.050 35 A CA -1.835 50.253 52.037 0.086 0.000 0.724 35 A CB 1.983 20.995 19.000 0.020 0.000 1.248 35 A HN 0.801 nan 8.150 nan 0.000 0.424 36 P HA 0.463 nan 4.420 nan 0.000 0.279 36 P C -0.508 176.816 177.300 0.041 0.000 1.252 36 P CA -0.276 62.983 63.100 0.265 0.000 0.811 36 P CB 1.461 33.276 31.700 0.191 0.000 1.035 37 C N 0.701 119.996 119.300 -0.008 0.000 2.848 37 C HA 0.393 4.853 4.460 -0.001 0.000 0.317 37 C C 2.309 177.245 174.990 -0.091 0.000 1.260 37 C CA -0.056 58.918 59.018 -0.073 0.000 1.656 37 C CB 0.875 28.545 27.740 -0.116 0.000 2.174 37 C HN 0.717 nan 8.230 nan 0.000 0.479 38 T N 0.849 115.324 114.554 -0.132 0.000 2.962 38 T HA -0.099 4.251 4.350 -0.001 0.000 0.270 38 T C 1.714 176.182 174.700 -0.387 0.000 1.088 38 T CA 2.206 64.154 62.100 -0.254 0.000 1.127 38 T CB -0.181 68.564 68.868 -0.204 0.000 0.883 38 T HN 0.911 nan 8.240 nan 0.000 0.493 39 S N 0.898 116.482 115.700 -0.194 0.000 2.406 39 S HA -0.076 4.394 4.470 -0.001 0.000 0.228 39 S C 1.646 176.256 174.600 0.017 0.000 1.020 39 S CA 0.725 58.840 58.200 -0.142 0.000 0.965 39 S CB -0.289 62.810 63.200 -0.169 0.000 0.798 39 S HN 0.430 nan 8.310 nan 0.000 0.488 40 D N 1.699 122.162 120.400 0.105 0.000 2.221 40 D HA -0.027 4.613 4.640 -0.001 0.000 0.204 40 D C 1.807 178.265 176.300 0.263 0.000 0.982 40 D CA 0.708 54.858 54.000 0.249 0.000 0.857 40 D CB -0.158 40.884 40.800 0.404 0.000 0.934 40 D HN 0.348 nan 8.370 nan 0.000 0.475 41 I N 0.936 121.530 120.570 0.040 0.000 2.193 41 I HA -0.188 3.982 4.170 -0.001 0.000 0.240 41 I C 2.281 178.541 176.117 0.240 0.000 1.084 41 I CA 1.143 62.481 61.300 0.064 0.000 1.365 41 I CB -1.164 36.717 38.000 -0.199 0.000 1.064 41 I HN 0.086 nan 8.210 nan 0.000 0.410 42 H N 0.618 119.779 119.070 0.151 0.000 2.352 42 H HA -0.113 4.445 4.556 0.002 0.000 0.299 42 H C 2.299 177.707 175.328 0.133 0.000 1.097 42 H CA 1.837 57.971 56.048 0.142 0.000 1.311 42 H CB -1.102 28.717 29.762 0.096 0.000 1.377 42 H HN 0.239 nan 8.280 nan 0.000 0.504 43 T N 0.794 115.484 114.554 0.226 0.000 2.665 43 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 43 T C 2.407 177.150 174.700 0.072 0.000 1.035 43 T CA 1.647 63.836 62.100 0.147 0.000 1.151 43 T CB -0.428 68.526 68.868 0.143 0.000 0.862 43 T HN 0.100 nan 8.240 nan 0.000 0.438 44 V N -0.164 119.770 119.914 0.034 0.000 2.379 44 V HA -0.001 4.118 4.120 -0.001 0.000 0.245 44 V C 1.748 177.645 176.094 -0.328 0.000 1.044 44 V CA 1.536 63.693 62.300 -0.238 0.000 1.036 44 V CB -0.438 31.132 31.823 -0.422 0.000 0.664 44 V HN 0.441 nan 8.190 nan 0.000 0.453 45 F N -0.534 119.497 119.950 0.135 0.000 2.704 45 F HA 0.271 4.787 4.527 -0.019 0.000 0.304 45 F C 1.767 177.625 175.800 0.096 0.000 1.094 45 F CA 0.091 58.156 58.000 0.108 0.000 1.275 45 F CB 0.287 39.349 39.000 0.103 0.000 1.073 45 F HN 0.159 nan 8.300 nan 0.000 0.586 46 E N -0.723 119.624 120.200 0.245 0.000 2.676 46 E HA 0.232 4.582 4.350 -0.001 0.000 0.222 46 E C 1.394 178.066 176.600 0.119 0.000 0.968 46 E CA 0.275 56.775 56.400 0.167 0.000 1.090 46 E CB 0.793 30.583 29.700 0.150 0.000 1.066 46 E HN 0.200 nan 8.360 nan 0.000 0.496 47 G N 2.012 110.874 108.800 0.104 0.000 2.296 47 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.282 47 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.282 47 G C 1.117 176.076 174.900 0.099 0.000 1.014 47 G CA 0.477 45.622 45.100 0.075 0.000 0.812 47 G HN 0.433 nan 8.290 nan 0.000 0.508 48 A N -0.314 122.591 122.820 0.141 0.000 2.093 48 A HA 0.094 4.414 4.320 -0.001 0.000 0.222 48 A C 2.148 179.848 177.584 0.193 0.000 1.162 48 A CA 1.871 54.020 52.037 0.187 0.000 0.655 48 A CB -0.345 18.802 19.000 0.245 0.000 0.805 48 A HN 1.596 nan 8.150 nan 0.000 0.461 49 I N -6.177 114.476 120.570 0.138 0.000 4.225 49 I HA 0.560 4.730 4.170 -0.001 0.000 0.327 49 I C 0.687 176.838 176.117 0.058 0.000 1.422 49 I CA 0.065 61.435 61.300 0.117 0.000 1.150 49 I CB -0.106 37.956 38.000 0.103 0.000 1.192 49 I HN 0.399 nan 8.210 nan 0.000 0.440 50 G N 2.279 111.111 108.800 0.052 0.000 2.549 50 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.404 50 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.404 50 G C -0.974 173.933 174.900 0.011 0.000 1.292 50 G CA -0.519 44.597 45.100 0.028 0.000 0.935 50 G HN 0.407 nan 8.290 nan 0.000 0.512 51 E N 0.421 120.622 120.200 0.003 0.000 2.338 51 E HA 0.628 4.978 4.350 -0.001 0.000 0.272 51 E C 0.467 177.062 176.600 -0.008 0.000 1.029 51 E CA -0.022 56.376 56.400 -0.004 0.000 0.872 51 E CB 0.451 30.148 29.700 -0.006 0.000 1.015 51 E HN 0.551 nan 8.360 nan 0.000 0.417 52 R N 2.639 123.134 120.500 -0.008 0.000 2.771 52 R HA 0.359 4.699 4.340 -0.001 0.000 0.274 52 R C -1.261 175.062 176.300 0.038 0.000 0.987 52 R CA -0.959 55.137 56.100 -0.008 0.000 0.908 52 R CB 1.546 31.817 30.300 -0.049 0.000 1.213 52 R HN 0.676 nan 8.270 nan 0.000 0.468 53 H N 1.664 120.690 119.070 -0.074 0.000 2.744 53 H HA 0.286 4.842 4.556 0.000 0.000 0.339 53 H C -0.623 174.659 175.328 -0.076 0.000 1.004 53 H CA -0.365 55.638 56.048 -0.074 0.000 1.257 53 H CB 0.625 30.354 29.762 -0.055 0.000 1.552 53 H HN 0.545 nan 8.280 nan 0.000 0.522 54 N N 2.870 121.242 118.700 -0.548 0.000 2.727 54 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 54 N C -0.675 174.685 175.510 -0.250 0.000 1.048 54 N CA 1.135 53.911 53.050 -0.457 0.000 0.714 54 N CB -1.055 37.081 38.487 -0.584 0.000 0.959 54 N HN 0.787 nan 8.380 nan 0.000 0.544 55 M N 0.408 119.887 119.600 -0.201 0.000 2.113 55 M HA 0.343 4.823 4.480 -0.001 0.000 0.352 55 M C -0.095 176.114 176.300 -0.152 0.000 1.170 55 M CA -0.578 54.637 55.300 -0.143 0.000 1.053 55 M CB 0.546 33.073 32.600 -0.121 0.000 1.601 55 M HN 0.104 nan 8.290 nan 0.000 0.459 56 I N 5.499 126.009 120.570 -0.100 0.000 2.710 56 I HA -0.003 4.167 4.170 -0.001 0.000 0.286 56 I C -0.071 175.975 176.117 -0.118 0.000 1.181 56 I CA 0.092 61.341 61.300 -0.085 0.000 1.430 56 I CB 0.415 38.425 38.000 0.017 0.000 1.367 56 I HN 0.724 nan 8.210 nan 0.000 0.577 57 L N 5.004 126.140 121.223 -0.144 0.000 2.472 57 L HA 0.753 5.093 4.340 -0.001 0.000 0.256 57 L C 0.558 176.952 176.870 -0.793 0.000 1.111 57 L CA -0.478 54.221 54.840 -0.236 0.000 0.800 57 L CB 0.819 42.842 42.059 -0.059 0.000 1.286 57 L HN 0.836 nan 8.230 nan 0.000 0.479 58 G N 0.126 108.359 108.800 -0.945 0.000 2.895 58 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.686 58 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.686 58 G C -0.437 174.049 174.900 -0.691 0.000 1.108 58 G CA -0.070 44.125 45.100 -1.509 0.000 0.761 58 G HN 1.090 nan 8.290 nan 0.000 0.611 59 H N -0.098 118.746 119.070 -0.376 0.000 3.007 59 H HA 0.368 4.926 4.556 0.003 0.000 0.251 59 H C -0.161 175.060 175.328 -0.179 0.000 1.188 59 H CA 0.200 56.137 56.048 -0.186 0.000 1.017 59 H CB 0.882 30.794 29.762 0.250 0.000 1.805 59 H HN 0.546 nan 8.280 nan 0.000 0.659 60 E N 1.647 121.646 120.200 -0.336 0.000 2.182 60 E HA 0.710 5.060 4.350 -0.001 0.000 0.258 60 E C -1.116 175.405 176.600 -0.131 0.000 0.879 60 E CA -0.765 55.541 56.400 -0.158 0.000 0.754 60 E CB 2.299 31.919 29.700 -0.133 0.000 1.162 60 E HN 0.482 nan 8.360 nan 0.000 0.419 61 A N 1.949 124.705 122.820 -0.107 0.000 2.574 61 A HA 0.647 4.966 4.320 -0.001 0.000 0.297 61 A C -0.976 176.636 177.584 0.047 0.000 1.062 61 A CA -0.810 51.205 52.037 -0.036 0.000 0.686 61 A CB 1.429 20.351 19.000 -0.130 0.000 1.285 61 A HN 0.437 nan 8.150 nan 0.000 0.403 62 V N -0.273 119.692 119.914 0.086 0.000 2.628 62 V HA 1.042 5.162 4.120 -0.001 0.000 0.306 62 V C 0.179 176.351 176.094 0.130 0.000 1.045 62 V CA 0.401 62.761 62.300 0.100 0.000 0.905 62 V CB 1.208 33.075 31.823 0.074 0.000 0.997 62 V HN 1.967 nan 8.190 nan 0.000 0.436 63 G N 2.607 111.480 108.800 0.121 0.000 2.827 63 G HA2 0.635 4.595 3.960 -0.001 0.000 0.296 63 G HA3 0.635 4.595 3.960 -0.001 0.000 0.296 63 G C -1.601 173.323 174.900 0.039 0.000 1.362 63 G CA -0.472 44.683 45.100 0.091 0.000 0.809 63 G HN 1.071 nan 8.290 nan 0.000 0.522 64 E N -0.333 119.869 120.200 0.003 0.000 2.222 64 E HA 0.515 4.865 4.350 -0.001 0.000 0.267 64 E C -0.833 175.753 176.600 -0.023 0.000 0.884 64 E CA -0.667 55.738 56.400 0.007 0.000 0.764 64 E CB 2.239 31.950 29.700 0.018 0.000 1.169 64 E HN 0.220 nan 8.360 nan 0.000 0.413 65 V N 5.141 125.051 119.914 -0.007 0.000 2.479 65 V HA -0.018 4.102 4.120 -0.001 0.000 0.281 65 V C 1.031 177.127 176.094 0.003 0.000 1.031 65 V CA 0.079 62.365 62.300 -0.024 0.000 1.038 65 V CB 0.997 32.826 31.823 0.010 0.000 0.981 65 V HN 0.720 nan 8.190 nan 0.000 0.478 66 V N 3.648 123.559 119.914 -0.006 0.000 2.575 66 V HA 0.155 4.275 4.120 -0.001 0.000 0.242 66 V C 0.784 176.868 176.094 -0.016 0.000 1.045 66 V CA 1.054 63.365 62.300 0.018 0.000 1.065 66 V CB 0.263 32.133 31.823 0.078 0.000 0.717 66 V HN 0.957 nan 8.190 nan 0.000 0.467 67 E N -0.073 120.104 120.200 -0.038 0.000 2.343 67 E HA 0.520 4.869 4.350 -0.001 0.000 0.278 67 E C -1.625 174.953 176.600 -0.036 0.000 0.910 67 E CA -0.415 55.959 56.400 -0.042 0.000 0.757 67 E CB 2.638 32.295 29.700 -0.071 0.000 1.218 67 E HN 0.080 nan 8.360 nan 0.000 0.435 68 V N 0.556 120.458 119.914 -0.020 0.000 2.864 68 V HA 0.884 5.004 4.120 -0.001 0.000 0.314 68 V C 0.486 176.563 176.094 -0.027 0.000 1.073 68 V CA -0.293 61.998 62.300 -0.014 0.000 0.956 68 V CB 1.396 33.233 31.823 0.023 0.000 1.023 68 V HN 0.710 nan 8.190 nan 0.000 0.435 69 G N 1.560 110.339 108.800 -0.036 0.000 2.684 69 G HA2 0.357 4.317 3.960 -0.001 0.000 0.255 69 G HA3 0.357 4.317 3.960 -0.001 0.000 0.255 69 G C 0.994 175.836 174.900 -0.097 0.000 1.219 69 G CA 0.125 45.185 45.100 -0.067 0.000 0.901 69 G HN 1.577 nan 8.290 nan 0.000 0.548 70 S N -0.960 114.661 115.700 -0.132 0.000 2.481 70 S HA -0.022 4.448 4.470 -0.001 0.000 0.231 70 S C 1.310 175.804 174.600 -0.177 0.000 0.996 70 S CA 1.030 59.153 58.200 -0.128 0.000 0.942 70 S CB 0.139 63.270 63.200 -0.115 0.000 0.768 70 S HN 0.501 nan 8.310 nan 0.000 0.520 71 E N 1.028 121.041 120.200 -0.312 0.000 2.474 71 E HA 0.274 4.624 4.350 -0.001 0.000 0.195 71 E C -0.241 176.262 176.600 -0.161 0.000 1.039 71 E CA -0.072 56.090 56.400 -0.397 0.000 0.881 71 E CB 0.485 29.479 29.700 -1.177 0.000 0.970 71 E HN 0.350 nan 8.360 nan 0.000 0.486 72 V N 2.954 122.823 119.914 -0.075 0.000 2.455 72 V HA 0.040 4.159 4.120 -0.001 0.000 0.273 72 V C 1.277 177.401 176.094 0.050 0.000 1.045 72 V CA 0.174 62.503 62.300 0.049 0.000 0.976 72 V CB 1.182 33.050 31.823 0.076 0.000 0.993 72 V HN -0.013 nan 8.190 nan 0.000 0.475 73 K N 2.280 122.720 120.400 0.068 0.000 2.313 73 K HA 0.147 4.467 4.320 -0.001 0.000 0.197 73 K C 0.541 177.133 176.600 -0.014 0.000 1.061 73 K CA 0.416 56.717 56.287 0.023 0.000 0.980 73 K CB 0.365 32.876 32.500 0.019 0.000 0.888 73 K HN 0.550 nan 8.250 nan 0.000 0.502 74 D N -0.579 119.799 120.400 -0.038 0.000 2.398 74 D HA 0.167 4.807 4.640 -0.001 0.000 0.210 74 D C -0.506 175.477 176.300 -0.528 0.000 1.094 74 D CA 0.146 53.984 54.000 -0.271 0.000 0.839 74 D CB 0.347 40.915 40.800 -0.387 0.000 0.963 74 D HN -0.034 nan 8.370 nan 0.000 0.506 75 F N 0.729 120.722 119.950 0.072 0.000 2.565 75 F HA 0.387 4.914 4.527 0.001 0.000 0.313 75 F C 0.201 176.024 175.800 0.039 0.000 1.091 75 F CA -1.148 56.884 58.000 0.054 0.000 0.915 75 F CB 2.010 40.982 39.000 -0.046 0.000 1.208 75 F HN -0.387 nan 8.300 nan 0.000 0.453 76 K N 0.733 121.270 120.400 0.227 0.000 2.480 76 K HA 0.704 5.024 4.320 -0.001 0.000 0.258 76 K C -3.359 173.304 176.600 0.106 0.000 0.990 76 K CA -2.407 53.955 56.287 0.123 0.000 0.857 76 K CB 1.979 34.526 32.500 0.078 0.000 1.384 76 K HN 0.092 nan 8.250 nan 0.000 0.446 77 P HA -0.001 nan 4.420 nan 0.000 0.262 77 P C 0.470 177.803 177.300 0.056 0.000 1.182 77 P CA 1.492 64.620 63.100 0.046 0.000 0.761 77 P CB 0.562 32.277 31.700 0.025 0.000 0.795 78 G N 2.213 111.047 108.800 0.057 0.000 2.259 78 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 78 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 78 G C -0.159 174.791 174.900 0.083 0.000 1.001 78 G CA -0.455 44.681 45.100 0.059 0.000 0.627 78 G HN 0.492 nan 8.290 nan 0.000 0.501 79 D N 1.613 122.084 120.400 0.118 0.000 2.417 79 D HA 0.412 5.051 4.640 -0.001 0.000 0.250 79 D C 0.968 177.348 176.300 0.134 0.000 1.166 79 D CA 0.118 54.225 54.000 0.180 0.000 0.881 79 D CB 0.588 41.567 40.800 0.299 0.000 1.164 79 D HN 0.358 nan 8.370 nan 0.000 0.467 80 R N 1.092 121.676 120.500 0.139 0.000 2.389 80 R HA 0.392 4.731 4.340 -0.001 0.000 0.295 80 R C -0.139 176.230 176.300 0.114 0.000 1.075 80 R CA -0.430 55.734 56.100 0.107 0.000 1.005 80 R CB 0.752 31.111 30.300 0.099 0.000 0.987 80 R HN 0.257 nan 8.270 nan 0.000 0.452 81 V N -0.295 119.656 119.914 0.061 0.000 3.007 81 V HA 0.549 4.669 4.120 -0.001 0.000 0.311 81 V C -0.410 175.709 176.094 0.043 0.000 1.120 81 V CA -1.113 61.200 62.300 0.022 0.000 0.980 81 V CB 2.140 33.895 31.823 -0.114 0.000 1.033 81 V HN 0.344 nan 8.190 nan 0.000 0.429 82 V N 2.952 122.891 119.914 0.042 0.000 2.407 82 V HA 0.458 4.578 4.120 -0.001 0.000 0.278 82 V C 0.042 176.164 176.094 0.047 0.000 1.037 82 V CA -0.354 61.979 62.300 0.054 0.000 0.900 82 V CB 1.463 33.322 31.823 0.059 0.000 0.983 82 V HN 0.749 nan 8.190 nan 0.000 0.459 83 V N 8.071 128.035 119.914 0.082 0.000 2.370 83 V HA 0.348 4.468 4.120 -0.001 0.000 0.279 83 V C -2.212 173.962 176.094 0.133 0.000 1.029 83 V CA -2.030 60.345 62.300 0.125 0.000 0.870 83 V CB 1.559 33.504 31.823 0.203 0.000 0.984 83 V HN 0.747 nan 8.190 nan 0.000 0.451 84 P HA 0.176 nan 4.420 nan 0.000 0.271 84 P C 0.629 178.068 177.300 0.231 0.000 1.216 84 P CA -0.119 63.070 63.100 0.149 0.000 0.776 84 P CB 1.024 32.803 31.700 0.133 0.000 0.881 85 A N 3.512 126.458 122.820 0.211 0.000 1.940 85 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 85 A C 0.985 178.738 177.584 0.282 0.000 1.176 85 A CA 1.447 53.665 52.037 0.302 0.000 0.631 85 A CB -0.888 18.235 19.000 0.205 0.000 0.814 85 A HN 0.484 nan 8.150 nan 0.000 0.446 86 I N 1.205 121.873 120.570 0.164 0.000 2.297 86 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 86 I C 0.311 176.474 176.117 0.077 0.000 1.033 86 I CA -0.091 61.283 61.300 0.123 0.000 1.253 86 I CB 1.126 39.185 38.000 0.099 0.000 1.396 86 I HN 0.191 nan 8.210 nan 0.000 0.476 87 T N 5.202 119.748 114.554 -0.014 0.000 3.331 87 T HA 0.537 4.886 4.350 -0.001 0.000 0.381 87 T C -2.640 171.992 174.700 -0.113 0.000 1.656 87 T CA -1.936 60.142 62.100 -0.036 0.000 1.453 87 T CB 0.625 69.428 68.868 -0.108 0.000 1.066 87 T HN 0.156 nan 8.240 nan 0.000 0.655 88 P HA 0.307 nan 4.420 nan 0.000 0.276 88 P C -0.371 176.725 177.300 -0.340 0.000 1.261 88 P CA -0.375 62.514 63.100 -0.353 0.000 0.800 88 P CB 0.614 31.930 31.700 -0.641 0.000 1.066 89 D N -0.224 120.023 120.400 -0.254 0.000 2.348 89 D HA 0.036 4.676 4.640 -0.001 0.000 0.253 89 D C -0.009 176.160 176.300 -0.218 0.000 1.161 89 D CA -0.073 53.841 54.000 -0.143 0.000 0.876 89 D CB 0.096 40.848 40.800 -0.080 0.000 1.160 89 D HN 0.270 nan 8.370 nan 0.000 0.459 90 W N 2.957 124.237 121.300 -0.034 0.000 3.256 90 W HA 0.178 4.838 4.660 -0.001 0.000 0.269 90 W C 0.892 177.397 176.519 -0.024 0.000 1.310 90 W CA -0.379 56.950 57.345 -0.027 0.000 1.673 90 W CB 0.387 29.820 29.460 -0.046 0.000 1.115 90 W HN 0.133 nan 8.180 nan 0.000 0.686 91 R N 1.225 121.792 120.500 0.112 0.000 3.050 91 R HA 0.226 4.566 4.340 -0.001 0.000 0.275 91 R C -0.154 176.165 176.300 0.033 0.000 1.373 91 R CA 0.096 56.236 56.100 0.067 0.000 1.612 91 R CB 0.170 30.485 30.300 0.024 0.000 1.218 91 R HN -0.115 nan 8.270 nan 0.000 0.621 92 T N -3.762 110.815 114.554 0.038 0.000 2.841 92 T HA 0.147 4.497 4.350 -0.001 0.000 0.296 92 T C 1.272 175.997 174.700 0.042 0.000 1.166 92 T CA -0.598 61.516 62.100 0.024 0.000 1.007 92 T CB 1.603 70.472 68.868 0.001 0.000 1.253 92 T HN 0.136 nan 8.240 nan 0.000 0.511 93 S N 0.498 116.221 115.700 0.038 0.000 2.368 93 S HA -0.150 4.320 4.470 -0.001 0.000 0.225 93 S C 1.540 176.181 174.600 0.069 0.000 1.030 93 S CA 1.391 59.621 58.200 0.049 0.000 0.999 93 S CB -0.832 62.392 63.200 0.039 0.000 0.844 93 S HN 0.791 nan 8.310 nan 0.000 0.459 94 E N 1.256 121.497 120.200 0.068 0.000 2.110 94 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 94 E C 2.101 178.771 176.600 0.116 0.000 0.988 94 E CA 1.070 57.535 56.400 0.108 0.000 0.804 94 E CB -0.577 29.184 29.700 0.102 0.000 0.745 94 E HN 0.407 nan 8.360 nan 0.000 0.458 95 V N 0.966 120.926 119.914 0.076 0.000 2.427 95 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 95 V C 2.086 178.257 176.094 0.128 0.000 1.051 95 V CA 1.803 64.165 62.300 0.103 0.000 1.048 95 V CB -0.438 31.462 31.823 0.130 0.000 0.666 95 V HN 0.303 nan 8.190 nan 0.000 0.456 96 Q N -0.531 119.332 119.800 0.105 0.000 2.224 96 Q HA -0.098 4.241 4.340 -0.001 0.000 0.203 96 Q C 2.284 178.338 176.000 0.090 0.000 0.970 96 Q CA 0.854 56.712 55.803 0.092 0.000 0.865 96 Q CB -0.142 28.640 28.738 0.074 0.000 0.922 96 Q HN 0.561 nan 8.270 nan 0.000 0.445 97 R N -0.438 120.129 120.500 0.112 0.000 2.307 97 R HA -0.011 4.328 4.340 -0.001 0.000 0.199 97 R C 0.899 177.269 176.300 0.117 0.000 1.000 97 R CA 0.678 56.866 56.100 0.147 0.000 1.023 97 R CB 0.207 30.635 30.300 0.213 0.000 0.908 97 R HN 0.393 nan 8.270 nan 0.000 0.473 98 G N 0.094 108.917 108.800 0.039 0.000 2.132 98 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.234 98 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.234 98 G C -0.422 174.237 174.900 -0.402 0.000 0.989 98 G CA -0.288 44.726 45.100 -0.143 0.000 0.676 98 G HN 0.352 nan 8.290 nan 0.000 0.522 99 Y N 1.401 121.726 120.300 0.042 0.000 2.748 99 Y HA 0.337 4.887 4.550 -0.001 0.000 0.359 99 Y C 1.656 177.460 175.900 -0.159 0.000 1.030 99 Y CA -0.527 57.548 58.100 -0.041 0.000 1.169 99 Y CB -0.053 38.462 38.460 0.091 0.000 1.127 99 Y HN 0.470 nan 8.280 nan 0.000 0.644 100 H N -0.871 118.132 119.070 -0.112 0.000 2.457 100 H HA -0.106 4.449 4.556 -0.001 0.000 0.294 100 H C 0.571 175.693 175.328 -0.344 0.000 1.064 100 H CA 1.378 57.208 56.048 -0.365 0.000 1.330 100 H CB 0.272 29.578 29.762 -0.760 0.000 1.395 100 H HN 0.474 nan 8.280 nan 0.000 0.541 101 Q N 0.734 120.139 119.800 -0.659 0.000 2.291 101 Q HA -0.079 4.261 4.340 -0.001 0.000 0.206 101 Q C 0.719 176.390 176.000 -0.548 0.000 0.976 101 Q CA 1.088 56.538 55.803 -0.589 0.000 0.875 101 Q CB 0.053 28.339 28.738 -0.754 0.000 0.927 101 Q HN 0.726 nan 8.270 nan 0.000 0.450 102 H N -1.540 117.504 119.070 -0.043 0.000 2.475 102 H HA 0.275 4.830 4.556 -0.001 0.000 0.276 102 H C -0.275 175.032 175.328 -0.034 0.000 1.126 102 H CA -0.288 55.746 56.048 -0.024 0.000 1.023 102 H CB 0.385 30.133 29.762 -0.025 0.000 1.669 102 H HN -0.017 nan 8.280 nan 0.000 0.573 103 S N 0.575 116.260 115.700 -0.024 0.000 2.506 103 S HA 0.280 4.750 4.470 -0.001 0.000 0.291 103 S C 1.398 175.977 174.600 -0.035 0.000 1.230 103 S CA 0.853 59.021 58.200 -0.053 0.000 1.107 103 S CB -0.312 62.787 63.200 -0.168 0.000 0.942 103 S HN 0.843 nan 8.310 nan 0.000 0.502 104 G N 2.990 111.785 108.800 -0.010 0.000 2.143 104 G HA2 0.091 4.051 3.960 -0.001 0.000 0.249 104 G HA3 0.091 4.051 3.960 -0.001 0.000 0.249 104 G C 0.752 175.652 174.900 -0.000 0.000 0.981 104 G CA -0.059 45.033 45.100 -0.012 0.000 0.665 104 G HN 1.843 nan 8.290 nan 0.000 0.528 105 G N -1.642 107.173 108.800 0.026 0.000 2.340 105 G HA2 0.410 4.370 3.960 -0.001 0.000 0.527 105 G HA3 0.410 4.370 3.960 -0.001 0.000 0.527 105 G C -0.193 174.752 174.900 0.077 0.000 1.381 105 G CA 0.034 45.151 45.100 0.028 0.000 1.001 105 G HN 1.255 nan 8.290 nan 0.000 0.626 106 M N 0.914 120.537 119.600 0.039 0.000 2.474 106 M HA 0.304 4.784 4.480 -0.001 0.000 0.352 106 M C 1.003 177.425 176.300 0.204 0.000 1.690 106 M CA 0.527 55.859 55.300 0.054 0.000 1.112 106 M CB -0.460 32.121 32.600 -0.031 0.000 2.062 106 M HN 1.251 nan 8.290 nan 0.000 0.461 107 L N 3.608 125.107 121.223 0.459 0.000 4.696 107 L HA -0.301 4.038 4.340 -0.001 0.000 0.425 107 L C 1.286 178.274 176.870 0.196 0.000 1.115 107 L CA 1.259 56.296 54.840 0.329 0.000 0.996 107 L CB -2.262 40.005 42.059 0.346 0.000 2.077 107 L HN 0.855 nan 8.230 nan 0.000 0.792 108 A N -0.515 122.375 122.820 0.117 0.000 2.168 108 A HA 0.294 4.614 4.320 -0.001 0.000 0.215 108 A C 2.198 179.763 177.584 -0.033 0.000 1.152 108 A CA 1.433 53.480 52.037 0.016 0.000 0.716 108 A CB -0.562 18.436 19.000 -0.004 0.000 0.794 108 A HN 0.590 nan 8.150 nan 0.000 0.465 109 G N -1.358 107.427 108.800 -0.024 0.000 2.443 109 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.219 109 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.219 109 G C 0.484 175.393 174.900 0.014 0.000 1.131 109 G CA 0.487 45.551 45.100 -0.060 0.000 0.775 109 G HN 0.622 nan 8.290 nan 0.000 0.547 110 W N 2.300 123.522 121.300 -0.129 0.000 2.507 110 W HA 0.542 5.199 4.660 -0.005 0.000 0.334 110 W C 0.877 177.307 176.519 -0.148 0.000 1.165 110 W CA -1.434 55.826 57.345 -0.141 0.000 1.460 110 W CB 0.552 29.928 29.460 -0.141 0.000 1.404 110 W HN -0.048 nan 8.180 nan 0.000 0.435 111 K N 4.022 124.186 120.400 -0.393 0.000 2.240 111 K HA 0.083 4.403 4.320 -0.001 0.000 0.202 111 K C 0.282 176.551 176.600 -0.551 0.000 1.053 111 K CA 0.066 56.037 56.287 -0.526 0.000 0.973 111 K CB -0.182 32.056 32.500 -0.435 0.000 0.924 111 K HN 0.031 nan 8.250 nan 0.000 0.477 112 F N 3.087 122.886 119.950 -0.253 0.000 2.607 112 F HA -0.125 4.404 4.527 0.003 0.000 0.374 112 F C 1.191 176.870 175.800 -0.201 0.000 1.104 112 F CA 0.445 58.351 58.000 -0.156 0.000 1.296 112 F CB 0.003 38.995 39.000 -0.013 0.000 1.085 112 F HN 0.253 nan 8.300 nan 0.000 0.584 113 S N 0.530 116.249 115.700 0.032 0.000 3.462 113 S HA -0.346 4.124 4.470 -0.001 0.000 0.370 113 S C 0.529 174.972 174.600 -0.262 0.000 1.028 113 S CA 1.257 59.425 58.200 -0.055 0.000 1.119 113 S CB -1.597 61.633 63.200 0.051 0.000 0.906 113 S HN 0.898 nan 8.310 nan 0.000 0.471 114 N N 0.379 118.763 118.700 -0.526 0.000 3.225 114 N HA 0.162 4.901 4.740 -0.001 0.000 0.250 114 N C 1.206 176.460 175.510 -0.427 0.000 0.980 114 N CA 1.422 54.028 53.050 -0.740 0.000 1.117 114 N CB 0.015 37.529 38.487 -1.622 0.000 1.488 114 N HN 0.913 nan 8.380 nan 0.000 0.833 115 V N -0.935 118.737 119.914 -0.402 0.000 3.477 115 V HA 0.480 4.600 4.120 -0.001 0.000 0.297 115 V C 0.133 176.115 176.094 -0.188 0.000 1.433 115 V CA 0.005 62.155 62.300 -0.249 0.000 1.052 115 V CB -0.458 31.230 31.823 -0.225 0.000 0.895 115 V HN 0.415 nan 8.190 nan 0.000 0.438 116 K N -1.017 119.272 120.400 -0.184 0.000 2.509 116 K HA 0.499 4.818 4.320 -0.001 0.000 0.266 116 K C -1.559 175.032 176.600 -0.015 0.000 0.987 116 K CA -0.832 55.400 56.287 -0.092 0.000 0.868 116 K CB 1.673 34.119 32.500 -0.090 0.000 1.421 116 K HN -0.060 nan 8.250 nan 0.000 0.444 117 D N 1.062 121.488 120.400 0.044 0.000 2.488 117 D HA 0.095 4.734 4.640 -0.001 0.000 0.238 117 D C 0.525 176.931 176.300 0.177 0.000 1.138 117 D CA 0.722 54.769 54.000 0.078 0.000 0.873 117 D CB 1.047 41.909 40.800 0.103 0.000 1.183 117 D HN 0.672 nan 8.370 nan 0.000 0.458 118 G N 0.148 108.975 108.800 0.044 0.000 2.504 118 G HA2 0.283 4.243 3.960 -0.001 0.000 0.257 118 G HA3 0.283 4.243 3.960 -0.001 0.000 0.257 118 G C 1.107 175.808 174.900 -0.331 0.000 1.451 118 G CA -0.020 45.010 45.100 -0.117 0.000 1.059 118 G HN 0.377 nan 8.290 nan 0.000 0.550 119 V N -3.325 116.179 119.914 -0.683 0.000 3.608 119 V HA 0.305 4.425 4.120 -0.001 0.000 0.269 119 V C 0.959 177.081 176.094 0.047 0.000 1.245 119 V CA 0.195 62.104 62.300 -0.651 0.000 1.138 119 V CB -0.660 30.526 31.823 -1.062 0.000 0.841 119 V HN 0.300 nan 8.190 nan 0.000 0.451 120 F N 3.203 123.126 119.950 -0.045 0.000 2.798 120 F HA 0.689 5.231 4.527 0.025 0.000 0.324 120 F C 1.178 177.099 175.800 0.202 0.000 1.210 120 F CA -0.515 57.501 58.000 0.027 0.000 1.379 120 F CB -0.908 38.040 39.000 -0.087 0.000 1.368 120 F HN 0.318 nan 8.300 nan 0.000 0.565 121 G N -0.555 108.568 108.800 0.538 0.000 2.714 121 G HA2 0.333 4.293 3.960 -0.001 0.000 0.292 121 G HA3 0.333 4.293 3.960 -0.001 0.000 0.292 121 G C 0.474 175.636 174.900 0.437 0.000 1.308 121 G CA -0.496 44.950 45.100 0.577 0.000 0.964 121 G HN 0.182 nan 8.290 nan 0.000 0.484 122 E N -1.104 119.169 120.200 0.122 0.000 2.208 122 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 122 E C -0.459 175.629 176.600 -0.853 0.000 0.988 122 E CA 0.978 57.063 56.400 -0.525 0.000 0.828 122 E CB 0.057 29.435 29.700 -0.536 0.000 0.763 122 E HN 0.348 nan 8.360 nan 0.000 0.478 123 F N -0.850 119.148 119.950 0.080 0.000 2.645 123 F HA 0.403 4.932 4.527 0.004 0.000 0.310 123 F C -0.550 175.339 175.800 0.148 0.000 1.102 123 F CA -1.506 56.494 58.000 0.000 0.000 0.952 123 F CB 1.475 40.453 39.000 -0.037 0.000 1.326 123 F HN -0.211 nan 8.300 nan 0.000 0.456 124 F N -1.139 118.976 119.950 0.275 0.000 2.643 124 F HA 0.563 5.088 4.527 -0.002 0.000 0.314 124 F C -1.360 174.607 175.800 0.279 0.000 1.096 124 F CA -1.004 57.141 58.000 0.242 0.000 0.953 124 F CB 1.389 40.466 39.000 0.128 0.000 1.345 124 F HN 0.570 nan 8.300 nan 0.000 0.468 125 H N 1.344 120.711 119.070 0.495 0.000 2.467 125 H HA 0.664 5.219 4.556 -0.002 0.000 0.326 125 H C -1.706 173.882 175.328 0.433 0.000 1.094 125 H CA -0.553 55.683 56.048 0.314 0.000 1.253 125 H CB 1.867 31.750 29.762 0.203 0.000 1.439 125 H HN 0.624 nan 8.280 nan 0.000 0.479 126 V N 7.379 127.247 119.914 -0.077 0.000 2.357 126 V HA 0.069 4.188 4.120 -0.001 0.000 0.284 126 V C 0.308 176.273 176.094 -0.215 0.000 1.018 126 V CA -1.117 61.211 62.300 0.046 0.000 0.841 126 V CB 1.061 32.957 31.823 0.121 0.000 0.991 126 V HN 0.809 nan 8.190 nan 0.000 0.437 127 N N 3.725 122.424 118.700 -0.002 0.000 2.497 127 N HA 0.034 4.773 4.740 -0.001 0.000 0.268 127 N C -0.009 175.552 175.510 0.084 0.000 1.171 127 N CA -0.059 53.051 53.050 0.100 0.000 0.948 127 N CB 1.056 39.648 38.487 0.175 0.000 1.069 127 N HN 0.715 nan 8.380 nan 0.000 0.460 128 D N 0.699 121.172 120.400 0.122 0.000 2.990 128 D HA -0.179 4.460 4.640 -0.001 0.000 0.245 128 D C 0.997 177.363 176.300 0.109 0.000 1.120 128 D CA 0.726 54.819 54.000 0.155 0.000 0.838 128 D CB -0.910 39.993 40.800 0.171 0.000 1.000 128 D HN 0.742 nan 8.370 nan 0.000 0.420 129 A N 1.814 124.678 122.820 0.074 0.000 1.917 129 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 129 A C 1.884 179.506 177.584 0.064 0.000 1.182 129 A CA 2.071 54.094 52.037 -0.023 0.000 0.633 129 A CB -0.123 18.863 19.000 -0.024 0.000 0.819 129 A HN 0.463 nan 8.150 nan 0.000 0.448 130 D N -1.183 119.350 120.400 0.221 0.000 2.219 130 D HA -0.047 4.593 4.640 -0.001 0.000 0.205 130 D C 1.708 178.099 176.300 0.152 0.000 0.970 130 D CA 0.878 55.058 54.000 0.301 0.000 0.851 130 D CB -0.086 40.837 40.800 0.204 0.000 0.943 130 D HN 0.323 nan 8.370 nan 0.000 0.488 131 M N -0.531 119.089 119.600 0.034 0.000 2.465 131 M HA 0.101 4.581 4.480 -0.001 0.000 0.249 131 M C 0.638 176.907 176.300 -0.052 0.000 1.130 131 M CA 0.457 55.658 55.300 -0.165 0.000 1.067 131 M CB 0.275 32.655 32.600 -0.367 0.000 1.394 131 M HN -0.105 nan 8.290 nan 0.000 0.483 132 N N -0.133 118.596 118.700 0.048 0.000 2.145 132 N HA 0.325 5.065 4.740 -0.001 0.000 0.219 132 N C -0.134 175.362 175.510 -0.024 0.000 1.266 132 N CA 0.179 53.278 53.050 0.083 0.000 0.902 132 N CB 1.750 40.322 38.487 0.140 0.000 1.078 132 N HN 0.231 nan 8.380 nan 0.000 0.513 133 L N 0.340 121.448 121.223 -0.192 0.000 2.322 133 L HA 0.828 5.167 4.340 -0.001 0.000 0.269 133 L C -0.227 176.553 176.870 -0.149 0.000 1.012 133 L CA -1.010 53.588 54.840 -0.404 0.000 0.815 133 L CB 1.891 43.262 42.059 -1.147 0.000 1.295 133 L HN -0.148 nan 8.230 nan 0.000 0.438 134 A N -0.093 122.691 122.820 -0.060 0.000 2.414 134 A HA 0.552 4.871 4.320 -0.001 0.000 0.306 134 A C -0.933 176.742 177.584 0.151 0.000 1.054 134 A CA -0.637 51.494 52.037 0.156 0.000 0.724 134 A CB 0.850 19.923 19.000 0.121 0.000 1.267 134 A HN 0.708 nan 8.150 nan 0.000 0.418 135 H N 0.981 120.253 119.070 0.337 0.000 2.848 135 H HA 0.215 4.771 4.556 -0.000 0.000 0.341 135 H C -0.788 174.614 175.328 0.123 0.000 1.060 135 H CA 0.392 56.581 56.048 0.234 0.000 1.444 135 H CB 1.360 31.202 29.762 0.133 0.000 1.446 135 H HN 0.460 nan 8.280 nan 0.000 0.583 136 L N 6.350 127.700 121.223 0.212 0.000 2.280 136 L HA 0.353 4.693 4.340 -0.001 0.000 0.287 136 L C -2.349 174.599 176.870 0.130 0.000 1.023 136 L CA -1.806 53.119 54.840 0.142 0.000 0.819 136 L CB 1.023 43.148 42.059 0.111 0.000 1.212 136 L HN 0.367 nan 8.230 nan 0.000 0.420 137 P HA 0.123 nan 4.420 nan 0.000 0.265 137 P C 0.001 177.375 177.300 0.124 0.000 1.193 137 P CA -0.046 63.129 63.100 0.125 0.000 0.765 137 P CB 0.498 32.315 31.700 0.196 0.000 0.823 138 K N 1.922 122.384 120.400 0.104 0.000 2.103 138 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 138 K C 1.515 178.158 176.600 0.071 0.000 1.048 138 K CA 1.559 57.893 56.287 0.079 0.000 0.930 138 K CB -0.244 32.294 32.500 0.063 0.000 0.716 138 K HN 0.388 nan 8.250 nan 0.000 0.444 139 E N 1.178 121.431 120.200 0.089 0.000 2.114 139 E HA -0.133 4.216 4.350 -0.001 0.000 0.199 139 E C 0.505 177.119 176.600 0.023 0.000 1.008 139 E CA 0.970 57.391 56.400 0.034 0.000 0.810 139 E CB -0.248 29.443 29.700 -0.014 0.000 0.739 139 E HN 0.307 nan 8.360 nan 0.000 0.456 140 I N 2.559 123.168 120.570 0.064 0.000 2.452 140 I HA 0.098 4.268 4.170 -0.001 0.000 0.287 140 I C -2.095 174.049 176.117 0.044 0.000 1.079 140 I CA -2.038 59.295 61.300 0.054 0.000 1.387 140 I CB 0.446 38.497 38.000 0.085 0.000 1.404 140 I HN -0.109 nan 8.210 nan 0.000 0.522 141 P HA 0.096 nan 4.420 nan 0.000 0.269 141 P C 0.878 178.195 177.300 0.029 0.000 1.209 141 P CA -0.296 62.818 63.100 0.023 0.000 0.776 141 P CB 0.796 32.503 31.700 0.012 0.000 0.876 142 L N 1.614 122.854 121.223 0.028 0.000 2.012 142 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 142 L C 2.386 179.272 176.870 0.026 0.000 1.073 142 L CA 1.733 56.593 54.840 0.032 0.000 0.748 142 L CB -0.790 41.288 42.059 0.032 0.000 0.891 142 L HN 0.538 nan 8.230 nan 0.000 0.431 143 E N 0.781 120.990 120.200 0.014 0.000 2.110 143 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 143 E C 2.071 178.678 176.600 0.012 0.000 0.988 143 E CA 1.528 57.931 56.400 0.005 0.000 0.804 143 E CB -0.332 29.359 29.700 -0.014 0.000 0.745 143 E HN 0.472 nan 8.360 nan 0.000 0.458 144 A N 1.955 124.786 122.820 0.019 0.000 1.897 144 A HA 0.212 4.531 4.320 -0.001 0.000 0.215 144 A C 2.537 180.139 177.584 0.030 0.000 1.181 144 A CA 1.766 53.821 52.037 0.030 0.000 0.620 144 A CB -0.661 18.362 19.000 0.038 0.000 0.821 144 A HN 0.368 nan 8.150 nan 0.000 0.443 145 A N -0.684 122.157 122.820 0.035 0.000 1.978 145 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 145 A C 2.177 179.778 177.584 0.028 0.000 1.170 145 A CA 1.718 53.779 52.037 0.039 0.000 0.636 145 A CB -0.922 18.109 19.000 0.051 0.000 0.810 145 A HN 0.746 nan 8.150 nan 0.000 0.448 146 V N -0.173 119.756 119.914 0.025 0.000 3.305 146 V HA -0.097 4.022 4.120 -0.001 0.000 0.269 146 V C 1.828 177.925 176.094 0.005 0.000 1.157 146 V CA 1.352 63.664 62.300 0.020 0.000 1.157 146 V CB -0.544 31.294 31.823 0.024 0.000 0.772 146 V HN 0.521 nan 8.190 nan 0.000 0.498 147 M N -0.982 118.617 119.600 -0.001 0.000 2.595 147 M HA 0.133 4.612 4.480 -0.001 0.000 0.248 147 M C 1.777 178.048 176.300 -0.048 0.000 1.119 147 M CA 1.252 56.540 55.300 -0.021 0.000 1.079 147 M CB -0.492 32.098 32.600 -0.017 0.000 1.472 147 M HN 0.338 nan 8.290 nan 0.000 0.501 148 I N 0.447 120.996 120.570 -0.034 0.000 2.400 148 I HA -0.114 4.055 4.170 -0.001 0.000 0.248 148 I C -0.561 175.540 176.117 -0.027 0.000 1.109 148 I CA 0.897 62.166 61.300 -0.051 0.000 1.425 148 I CB -1.684 36.305 38.000 -0.019 0.000 1.094 148 I HN 0.120 nan 8.210 nan 0.000 0.425 149 P HA -0.191 nan 4.420 nan 0.000 0.217 149 P C 0.842 178.169 177.300 0.045 0.000 1.148 149 P CA 1.739 64.864 63.100 0.042 0.000 0.828 149 P CB 0.153 31.884 31.700 0.053 0.000 0.783 150 D N -3.734 116.680 120.400 0.023 0.000 2.618 150 D HA 0.053 4.692 4.640 -0.001 0.000 0.278 150 D C 1.729 178.015 176.300 -0.023 0.000 1.203 150 D CA 0.362 54.374 54.000 0.021 0.000 1.073 150 D CB -0.534 40.325 40.800 0.099 0.000 1.632 150 D HN -0.270 nan 8.370 nan 0.000 0.473 151 M N 0.630 120.209 119.600 -0.036 0.000 2.067 151 M HA -0.058 4.422 4.480 -0.001 0.000 0.260 151 M C 2.436 178.665 176.300 -0.119 0.000 1.069 151 M CA 1.323 56.589 55.300 -0.057 0.000 1.117 151 M CB -1.096 31.473 32.600 -0.051 0.000 1.334 151 M HN 0.205 nan 8.290 nan 0.000 0.407 152 M N -0.677 118.802 119.600 -0.201 0.000 2.099 152 M HA -0.180 4.300 4.480 -0.001 0.000 0.262 152 M C 2.293 178.340 176.300 -0.422 0.000 1.067 152 M CA 1.946 56.975 55.300 -0.451 0.000 1.124 152 M CB -0.298 31.982 32.600 -0.534 0.000 1.353 152 M HN 0.335 nan 8.290 nan 0.000 0.410 153 T N -0.400 114.030 114.554 -0.206 0.000 2.803 153 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 153 T C 1.443 176.163 174.700 0.033 0.000 1.052 153 T CA 2.211 64.271 62.100 -0.066 0.000 1.136 153 T CB -0.284 68.571 68.868 -0.022 0.000 0.864 153 T HN 0.534 nan 8.240 nan 0.000 0.467 154 T N 0.158 114.721 114.554 0.015 0.000 2.809 154 T HA 0.131 4.481 4.350 -0.001 0.000 0.260 154 T C 2.063 176.845 174.700 0.137 0.000 1.039 154 T CA 1.102 63.248 62.100 0.076 0.000 1.141 154 T CB -0.931 67.950 68.868 0.022 0.000 0.869 154 T HN 0.505 nan 8.240 nan 0.000 0.437 155 G N 1.062 109.925 108.800 0.104 0.000 2.446 155 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 155 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 155 G C 1.247 176.348 174.900 0.334 0.000 1.168 155 G CA 0.481 45.686 45.100 0.175 0.000 0.771 155 G HN 0.364 nan 8.290 nan 0.000 0.551 156 F N 0.542 120.524 119.950 0.054 0.000 2.216 156 F HA 0.036 4.564 4.527 0.001 0.000 0.300 156 F C 2.353 178.226 175.800 0.122 0.000 1.085 156 F CA 0.767 58.809 58.000 0.070 0.000 1.326 156 F CB -1.062 37.980 39.000 0.070 0.000 1.027 156 F HN 0.241 nan 8.300 nan 0.000 0.497 157 H N -0.176 119.029 119.070 0.225 0.000 2.387 157 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 157 H C 2.460 177.851 175.328 0.105 0.000 1.090 157 H CA 1.392 57.522 56.048 0.137 0.000 1.332 157 H CB -0.725 29.100 29.762 0.104 0.000 1.386 157 H HN 0.205 nan 8.280 nan 0.000 0.516 158 G N -0.026 108.842 108.800 0.113 0.000 2.476 158 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.218 158 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.218 158 G C 1.936 176.838 174.900 0.004 0.000 1.164 158 G CA 1.388 46.505 45.100 0.029 0.000 0.768 158 G HN 0.601 nan 8.290 nan 0.000 0.560 159 A N 0.666 123.506 122.820 0.034 0.000 1.930 159 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 159 A C 2.180 179.752 177.584 -0.020 0.000 1.175 159 A CA 1.942 53.973 52.037 -0.009 0.000 0.627 159 A CB -0.362 18.604 19.000 -0.056 0.000 0.815 159 A HN 0.482 nan 8.150 nan 0.000 0.443 160 E N -0.018 120.183 120.200 0.002 0.000 2.031 160 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 160 E C 1.907 178.481 176.600 -0.044 0.000 0.994 160 E CA 1.262 57.666 56.400 0.006 0.000 0.800 160 E CB -0.343 29.417 29.700 0.100 0.000 0.752 160 E HN 0.599 nan 8.360 nan 0.000 0.447 161 L N 0.560 121.697 121.223 -0.142 0.000 2.127 161 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 161 L C 2.417 179.258 176.870 -0.048 0.000 1.089 161 L CA 0.895 55.655 54.840 -0.132 0.000 0.757 161 L CB -0.376 41.548 42.059 -0.225 0.000 0.899 161 L HN 0.163 nan 8.230 nan 0.000 0.434 162 A N -1.348 121.450 122.820 -0.036 0.000 2.168 162 A HA -0.158 4.161 4.320 -0.001 0.000 0.215 162 A C 0.871 178.454 177.584 -0.002 0.000 1.152 162 A CA 0.723 52.754 52.037 -0.009 0.000 0.716 162 A CB -0.252 18.745 19.000 -0.005 0.000 0.794 162 A HN 0.499 nan 8.150 nan 0.000 0.465 163 D N -1.043 119.354 120.400 -0.005 0.000 2.697 163 D HA -0.151 4.488 4.640 -0.001 0.000 0.238 163 D C -0.406 175.894 176.300 -0.001 0.000 1.152 163 D CA 0.439 54.440 54.000 0.002 0.000 0.666 163 D CB -1.833 38.974 40.800 0.011 0.000 1.037 163 D HN 0.504 nan 8.370 nan 0.000 0.423 164 I N 1.304 121.869 120.570 -0.008 0.000 2.618 164 I HA -0.070 4.099 4.170 -0.001 0.000 0.284 164 I C 1.303 177.414 176.117 -0.010 0.000 1.146 164 I CA 0.193 61.487 61.300 -0.010 0.000 1.425 164 I CB 0.532 38.520 38.000 -0.020 0.000 1.383 164 I HN 0.052 nan 8.210 nan 0.000 0.562 165 Q N 6.264 126.060 119.800 -0.007 0.000 2.227 165 Q HA 0.439 4.778 4.340 -0.001 0.000 0.245 165 Q C -0.314 175.680 176.000 -0.011 0.000 0.926 165 Q CA -0.695 55.103 55.803 -0.008 0.000 0.895 165 Q CB 1.458 30.192 28.738 -0.006 0.000 1.230 165 Q HN 0.528 nan 8.270 nan 0.000 0.450 166 M N 0.875 120.468 119.600 -0.011 0.000 2.327 166 M HA 0.070 4.550 4.480 -0.001 0.000 0.353 166 M C 0.968 177.262 176.300 -0.010 0.000 1.539 166 M CA 1.193 56.486 55.300 -0.012 0.000 1.039 166 M CB -0.327 32.266 32.600 -0.011 0.000 1.967 166 M HN 0.987 nan 8.290 nan 0.000 0.459 167 G N 1.986 110.780 108.800 -0.011 0.000 2.176 167 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 167 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 167 G C 0.202 175.098 174.900 -0.007 0.000 0.979 167 G CA 0.360 45.454 45.100 -0.009 0.000 0.641 167 G HN 0.852 nan 8.290 nan 0.000 0.530 168 S N 0.180 115.875 115.700 -0.007 0.000 2.593 168 S HA 0.644 5.114 4.470 -0.001 0.000 0.269 168 S C 0.551 175.150 174.600 -0.003 0.000 1.334 168 S CA 0.529 58.726 58.200 -0.004 0.000 1.015 168 S CB 1.675 64.873 63.200 -0.003 0.000 0.912 168 S HN 1.797 nan 8.310 nan 0.000 0.541 169 S N 0.523 116.223 115.700 0.000 0.000 2.554 169 S HA 0.689 5.159 4.470 -0.001 0.000 0.278 169 S C -0.533 174.070 174.600 0.005 0.000 1.242 169 S CA -0.776 57.425 58.200 0.002 0.000 1.051 169 S CB 0.790 63.992 63.200 0.003 0.000 0.986 169 S HN 0.769 nan 8.310 nan 0.000 0.502 170 V N 2.550 122.467 119.914 0.006 0.000 2.760 170 V HA 0.478 4.598 4.120 -0.001 0.000 0.309 170 V C -0.641 175.459 176.094 0.011 0.000 1.077 170 V CA -0.808 61.497 62.300 0.009 0.000 0.910 170 V CB 1.980 33.806 31.823 0.007 0.000 1.008 170 V HN 0.854 nan 8.190 nan 0.000 0.424 171 V N 4.797 124.719 119.914 0.014 0.000 2.398 171 V HA 0.461 4.580 4.120 -0.001 0.000 0.286 171 V C -0.231 175.876 176.094 0.022 0.000 1.026 171 V CA -0.537 61.771 62.300 0.013 0.000 0.868 171 V CB 1.951 33.779 31.823 0.008 0.000 0.982 171 V HN 0.632 nan 8.190 nan 0.000 0.443 172 V N 6.785 126.715 119.914 0.026 0.000 2.328 172 V HA 0.436 4.556 4.120 -0.001 0.000 0.278 172 V C 0.030 176.149 176.094 0.041 0.000 1.021 172 V CA -0.362 61.961 62.300 0.038 0.000 0.838 172 V CB 1.351 33.202 31.823 0.047 0.000 0.999 172 V HN 0.657 nan 8.190 nan 0.000 0.447 173 I N 4.962 125.563 120.570 0.051 0.000 2.301 173 I HA 0.634 4.803 4.170 -0.001 0.000 0.292 173 I C 0.863 177.033 176.117 0.088 0.000 1.046 173 I CA 0.211 61.552 61.300 0.068 0.000 1.282 173 I CB 0.855 38.907 38.000 0.087 0.000 1.409 173 I HN 0.872 nan 8.210 nan 0.000 0.484 174 G N 6.604 115.463 108.800 0.097 0.000 3.209 174 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.686 174 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.686 174 G C -0.494 174.454 174.900 0.079 0.000 1.065 174 G CA -0.512 44.644 45.100 0.094 0.000 0.812 174 G HN 0.919 nan 8.290 nan 0.000 0.573 175 I N 0.569 121.188 120.570 0.081 0.000 3.241 175 I HA 0.586 4.756 4.170 -0.001 0.000 0.333 175 I C 0.918 177.084 176.117 0.082 0.000 1.534 175 I CA -0.215 61.136 61.300 0.085 0.000 0.979 175 I CB 0.385 38.439 38.000 0.091 0.000 1.497 175 I HN 0.763 nan 8.210 nan 0.000 0.530 176 G N 0.811 109.651 108.800 0.066 0.000 2.611 176 G HA2 0.424 4.384 3.960 -0.001 0.000 0.273 176 G HA3 0.424 4.384 3.960 -0.001 0.000 0.273 176 G C 1.020 175.954 174.900 0.056 0.000 1.305 176 G CA 0.098 45.230 45.100 0.054 0.000 1.010 176 G HN 0.424 nan 8.290 nan 0.000 0.509 177 A N -1.113 121.732 122.820 0.042 0.000 1.881 177 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 177 A C 2.614 180.209 177.584 0.019 0.000 1.215 177 A CA 2.616 54.673 52.037 0.035 0.000 0.648 177 A CB -1.064 17.945 19.000 0.015 0.000 0.832 177 A HN 0.655 nan 8.150 nan 0.000 0.455 178 V N -0.180 119.743 119.914 0.015 0.000 2.287 178 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 178 V C 2.820 178.935 176.094 0.035 0.000 1.053 178 V CA 2.167 64.477 62.300 0.017 0.000 1.027 178 V CB -1.523 30.310 31.823 0.017 0.000 0.646 178 V HN 0.687 nan 8.190 nan 0.000 0.447 179 G N -0.527 108.301 108.800 0.046 0.000 2.432 179 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 179 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 179 G C 1.577 176.515 174.900 0.064 0.000 1.135 179 G CA 0.900 46.035 45.100 0.059 0.000 0.767 179 G HN 0.478 nan 8.290 nan 0.000 0.550 180 L N -0.089 121.171 121.223 0.063 0.000 2.056 180 L HA -0.008 4.331 4.340 -0.001 0.000 0.207 180 L C 2.982 179.796 176.870 -0.094 0.000 1.078 180 L CA 0.611 55.492 54.840 0.069 0.000 0.749 180 L CB -0.286 41.864 42.059 0.151 0.000 0.901 180 L HN 0.141 nan 8.230 nan 0.000 0.433 181 M N -0.449 119.096 119.600 -0.092 0.000 2.296 181 M HA -0.057 4.422 4.480 -0.001 0.000 0.265 181 M C 2.300 178.691 176.300 0.151 0.000 1.064 181 M CA 1.392 56.674 55.300 -0.030 0.000 1.109 181 M CB -1.487 31.078 32.600 -0.059 0.000 1.396 181 M HN 0.294 nan 8.290 nan 0.000 0.430 182 G N 0.422 109.280 108.800 0.097 0.000 2.402 182 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.216 182 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.216 182 G C 1.669 176.605 174.900 0.060 0.000 1.162 182 G CA 0.373 45.531 45.100 0.096 0.000 0.777 182 G HN 0.418 nan 8.290 nan 0.000 0.539 183 I N 1.270 121.875 120.570 0.059 0.000 2.202 183 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 183 I C 3.295 179.438 176.117 0.044 0.000 1.091 183 I CA 0.968 62.305 61.300 0.062 0.000 1.368 183 I CB -0.214 37.854 38.000 0.113 0.000 1.058 183 I HN 0.240 nan 8.210 nan 0.000 0.410 184 A N 0.915 123.759 122.820 0.040 0.000 1.933 184 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 184 A C 2.419 179.939 177.584 -0.106 0.000 1.175 184 A CA 1.894 53.950 52.037 0.031 0.000 0.628 184 A CB -1.415 17.588 19.000 0.006 0.000 0.814 184 A HN 0.473 nan 8.150 nan 0.000 0.444 185 G N -0.494 108.215 108.800 -0.151 0.000 2.418 185 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.217 185 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.217 185 G C 1.753 176.489 174.900 -0.274 0.000 1.158 185 G CA 1.485 46.289 45.100 -0.494 0.000 0.771 185 G HN 0.792 nan 8.290 nan 0.000 0.545 186 A N 0.752 123.502 122.820 -0.116 0.000 1.877 186 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 186 A C 2.211 179.750 177.584 -0.075 0.000 1.186 186 A CA 2.157 54.150 52.037 -0.073 0.000 0.620 186 A CB -0.477 18.508 19.000 -0.025 0.000 0.822 186 A HN 0.408 nan 8.150 nan 0.000 0.443 187 K N -0.236 120.126 120.400 -0.064 0.000 2.044 187 K HA -0.091 4.229 4.320 -0.001 0.000 0.210 187 K C 1.693 178.246 176.600 -0.078 0.000 1.049 187 K CA 1.557 57.813 56.287 -0.052 0.000 0.927 187 K CB -0.325 32.158 32.500 -0.028 0.000 0.713 187 K HN 0.468 nan 8.250 nan 0.000 0.443 188 L N 0.526 121.667 121.223 -0.137 0.000 2.465 188 L HA -0.057 4.283 4.340 -0.001 0.000 0.224 188 L C 1.815 178.605 176.870 -0.134 0.000 1.145 188 L CA 0.424 55.172 54.840 -0.154 0.000 0.834 188 L CB -0.111 41.784 42.059 -0.273 0.000 0.944 188 L HN 0.135 nan 8.230 nan 0.000 0.451 189 R N -0.099 120.327 120.500 -0.123 0.000 2.334 189 R HA 0.211 4.550 4.340 -0.001 0.000 0.216 189 R C 1.125 177.395 176.300 -0.051 0.000 0.905 189 R CA 0.660 56.711 56.100 -0.082 0.000 1.064 189 R CB 0.366 30.618 30.300 -0.079 0.000 1.046 189 R HN 0.329 nan 8.270 nan 0.000 0.508 190 G N 0.378 109.148 108.800 -0.048 0.000 2.134 190 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.209 190 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.209 190 G C 0.260 175.144 174.900 -0.026 0.000 0.993 190 G CA -0.007 45.073 45.100 -0.032 0.000 0.669 190 G HN 0.504 nan 8.290 nan 0.000 0.519 191 A N -0.041 122.762 122.820 -0.028 0.000 2.483 191 A HA 0.676 4.996 4.320 -0.001 0.000 0.238 191 A C 1.570 179.145 177.584 -0.015 0.000 1.070 191 A CA 1.458 53.484 52.037 -0.019 0.000 0.770 191 A CB 0.370 19.359 19.000 -0.018 0.000 1.008 191 A HN 1.541 nan 8.150 nan 0.000 0.497 192 G N 0.855 109.649 108.800 -0.010 0.000 2.558 192 G HA2 0.168 4.127 3.960 -0.001 0.000 0.218 192 G HA3 0.168 4.127 3.960 -0.001 0.000 0.218 192 G C 0.730 175.627 174.900 -0.005 0.000 1.567 192 G CA -0.003 45.092 45.100 -0.008 0.000 0.950 192 G HN 0.863 nan 8.290 nan 0.000 0.517 193 R N 0.276 120.774 120.500 -0.003 0.000 2.442 193 R HA 0.405 4.744 4.340 -0.001 0.000 0.291 193 R C -0.900 175.401 176.300 0.003 0.000 1.069 193 R CA -0.001 56.099 56.100 0.000 0.000 1.022 193 R CB 0.068 30.369 30.300 0.001 0.000 0.976 193 R HN 0.235 nan 8.270 nan 0.000 0.443 194 I N 6.660 127.234 120.570 0.006 0.000 2.439 194 I HA 0.281 4.451 4.170 -0.001 0.000 0.285 194 I C -0.503 175.623 176.117 0.015 0.000 1.021 194 I CA -0.663 60.644 61.300 0.012 0.000 1.091 194 I CB 1.861 39.872 38.000 0.018 0.000 1.242 194 I HN 0.520 nan 8.210 nan 0.000 0.439 195 I N 5.362 125.940 120.570 0.012 0.000 2.321 195 I HA 0.453 4.622 4.170 -0.001 0.000 0.291 195 I C 0.683 176.807 176.117 0.012 0.000 0.998 195 I CA -0.246 61.059 61.300 0.008 0.000 1.227 195 I CB 1.614 39.613 38.000 -0.002 0.000 1.368 195 I HN 0.598 nan 8.210 nan 0.000 0.466 196 G N 5.583 114.392 108.800 0.016 0.000 2.356 196 G HA2 0.574 4.534 3.960 -0.001 0.000 0.322 196 G HA3 0.574 4.534 3.960 -0.001 0.000 0.322 196 G C -0.798 174.103 174.900 0.001 0.000 1.125 196 G CA -0.366 44.749 45.100 0.024 0.000 0.885 196 G HN 0.343 nan 8.290 nan 0.000 0.467 197 V N 1.918 121.828 119.914 -0.007 0.000 2.347 197 V HA 0.880 5.000 4.120 -0.001 0.000 0.280 197 V C 0.720 176.825 176.094 0.018 0.000 1.021 197 V CA 0.459 62.728 62.300 -0.053 0.000 0.847 197 V CB 0.499 32.247 31.823 -0.125 0.000 0.990 197 V HN 1.255 nan 8.190 nan 0.000 0.444 198 G N 3.082 111.899 108.800 0.029 0.000 2.342 198 G HA2 0.509 4.468 3.960 -0.001 0.000 0.297 198 G HA3 0.509 4.468 3.960 -0.001 0.000 0.297 198 G C -0.119 174.823 174.900 0.070 0.000 1.313 198 G CA 0.263 45.412 45.100 0.082 0.000 0.830 198 G HN 0.885 nan 8.290 nan 0.000 0.506 199 S N -1.715 114.031 115.700 0.076 0.000 2.546 199 S HA 0.236 4.705 4.470 -0.001 0.000 0.282 199 S C 0.501 175.131 174.600 0.050 0.000 1.074 199 S CA -0.219 58.018 58.200 0.062 0.000 1.254 199 S CB 0.302 63.547 63.200 0.074 0.000 1.103 199 S HN 0.582 nan 8.310 nan 0.000 0.589 200 R N 2.555 123.086 120.500 0.051 0.000 2.351 200 R HA 0.271 4.610 4.340 -0.001 0.000 0.318 200 R C -2.043 174.280 176.300 0.039 0.000 1.055 200 R CA -1.567 54.558 56.100 0.042 0.000 0.968 200 R CB 0.137 30.462 30.300 0.042 0.000 0.974 200 R HN 0.194 nan 8.270 nan 0.000 0.439 201 P HA -0.258 nan 4.420 nan 0.000 0.217 201 P C 1.216 178.530 177.300 0.023 0.000 1.162 201 P CA 1.114 64.229 63.100 0.025 0.000 0.901 201 P CB 0.094 31.804 31.700 0.017 0.000 0.793 202 I N -1.052 119.531 120.570 0.022 0.000 2.264 202 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 202 I C 1.964 178.100 176.117 0.033 0.000 1.111 202 I CA 1.577 62.887 61.300 0.016 0.000 1.382 202 I CB -0.869 37.141 38.000 0.017 0.000 1.060 202 I HN -0.007 nan 8.210 nan 0.000 0.418 203 C N -0.880 118.449 119.300 0.049 0.000 2.446 203 C HA -0.097 4.363 4.460 -0.001 0.000 0.277 203 C C 2.816 177.852 174.990 0.078 0.000 1.275 203 C CA 0.918 59.979 59.018 0.072 0.000 1.727 203 C CB -0.924 26.859 27.740 0.071 0.000 2.010 203 C HN 0.427 nan 8.230 nan 0.000 0.486 204 V N 0.754 120.704 119.914 0.059 0.000 2.343 204 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 204 V C 2.472 178.600 176.094 0.056 0.000 1.051 204 V CA 2.243 64.576 62.300 0.056 0.000 1.036 204 V CB -0.734 31.114 31.823 0.042 0.000 0.654 204 V HN 0.618 nan 8.190 nan 0.000 0.451 205 E N 0.083 120.307 120.200 0.040 0.000 2.077 205 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 205 E C 2.263 178.888 176.600 0.043 0.000 0.989 205 E CA 1.316 57.733 56.400 0.029 0.000 0.800 205 E CB -0.191 29.508 29.700 -0.002 0.000 0.746 205 E HN 0.571 nan 8.360 nan 0.000 0.452 206 A N 1.078 123.925 122.820 0.044 0.000 1.969 206 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 206 A C 2.332 180.028 177.584 0.187 0.000 1.169 206 A CA 1.614 53.689 52.037 0.063 0.000 0.635 206 A CB -0.588 18.486 19.000 0.124 0.000 0.810 206 A HN 0.395 nan 8.150 nan 0.000 0.445 207 A N 0.095 123.026 122.820 0.185 0.000 1.877 207 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 207 A C 2.119 179.798 177.584 0.158 0.000 1.186 207 A CA 1.820 53.978 52.037 0.202 0.000 0.620 207 A CB -0.455 18.625 19.000 0.134 0.000 0.822 207 A HN 0.534 nan 8.150 nan 0.000 0.443 208 K N -1.500 118.964 120.400 0.107 0.000 2.026 208 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 208 K C 1.809 178.446 176.600 0.060 0.000 1.048 208 K CA 1.599 57.929 56.287 0.072 0.000 0.929 208 K CB -0.415 32.119 32.500 0.058 0.000 0.713 208 K HN 0.498 nan 8.250 nan 0.000 0.439 209 F N 0.729 120.622 119.950 -0.096 0.000 2.120 209 F HA -0.262 4.265 4.527 0.001 0.000 0.300 209 F C 1.656 177.349 175.800 -0.178 0.000 1.095 209 F CA 1.532 59.414 58.000 -0.196 0.000 1.249 209 F CB -0.175 38.609 39.000 -0.361 0.000 0.995 209 F HN 0.012 nan 8.300 nan 0.000 0.480 210 Y N -0.095 120.219 120.300 0.022 0.000 2.544 210 Y HA 0.269 4.818 4.550 -0.002 0.000 0.286 210 Y C 2.022 177.874 175.900 -0.079 0.000 1.141 210 Y CA 0.458 58.522 58.100 -0.059 0.000 1.299 210 Y CB 0.081 38.609 38.460 0.114 0.000 1.030 210 Y HN 0.240 nan 8.280 nan 0.000 0.543 211 G N -1.432 107.403 108.800 0.059 0.000 2.613 211 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.199 211 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.199 211 G C 0.210 175.129 174.900 0.032 0.000 0.991 211 G CA -0.449 44.663 45.100 0.021 0.000 0.756 211 G HN 0.435 nan 8.290 nan 0.000 0.515 212 A N 1.194 124.050 122.820 0.059 0.000 2.548 212 A HA 0.533 4.853 4.320 -0.001 0.000 0.247 212 A C 1.599 179.200 177.584 0.027 0.000 1.067 212 A CA 1.716 53.781 52.037 0.046 0.000 0.757 212 A CB 0.194 19.230 19.000 0.061 0.000 0.996 212 A HN 1.324 nan 8.150 nan 0.000 0.504 213 T N -0.700 113.864 114.554 0.018 0.000 3.044 213 T HA 0.272 4.622 4.350 -0.001 0.000 0.250 213 T C -0.057 174.649 174.700 0.010 0.000 1.081 213 T CA 0.858 62.964 62.100 0.010 0.000 1.040 213 T CB -0.237 68.634 68.868 0.005 0.000 0.962 213 T HN 0.635 nan 8.240 nan 0.000 0.506 214 D N -0.009 120.399 120.400 0.012 0.000 2.661 214 D HA 0.593 5.233 4.640 -0.001 0.000 0.228 214 D C -1.365 174.941 176.300 0.010 0.000 1.210 214 D CA -0.659 53.346 54.000 0.008 0.000 0.826 214 D CB 1.790 42.592 40.800 0.003 0.000 1.542 214 D HN 0.004 nan 8.370 nan 0.000 0.447 215 I N 1.864 122.438 120.570 0.007 0.000 2.499 215 I HA 0.388 4.558 4.170 -0.001 0.000 0.288 215 I C -0.953 175.158 176.117 -0.010 0.000 1.048 215 I CA -0.420 60.883 61.300 0.005 0.000 1.062 215 I CB 1.369 39.379 38.000 0.017 0.000 1.238 215 I HN 0.327 nan 8.210 nan 0.000 0.426 216 L N 6.032 127.237 121.223 -0.030 0.000 2.333 216 L HA 0.543 4.882 4.340 -0.001 0.000 0.269 216 L C -0.582 176.240 176.870 -0.080 0.000 1.010 216 L CA -0.804 54.001 54.840 -0.058 0.000 0.818 216 L CB 2.311 44.318 42.059 -0.087 0.000 1.306 216 L HN 0.645 nan 8.230 nan 0.000 0.430 217 N N -0.486 118.168 118.700 -0.077 0.000 2.321 217 N HA 0.250 4.990 4.740 -0.001 0.000 0.290 217 N C -0.068 175.392 175.510 -0.084 0.000 1.212 217 N CA -0.840 52.171 53.050 -0.065 0.000 0.767 217 N CB 0.706 39.210 38.487 0.027 0.000 1.494 217 N HN 0.363 nan 8.380 nan 0.000 0.479 218 Y N 0.148 120.452 120.300 0.006 0.000 2.224 218 Y HA 0.021 4.571 4.550 -0.001 0.000 0.289 218 Y C 1.718 177.619 175.900 0.000 0.000 1.146 218 Y CA 1.117 59.212 58.100 -0.007 0.000 1.182 218 Y CB 0.024 38.467 38.460 -0.028 0.000 0.983 218 Y HN 0.480 nan 8.280 nan 0.000 0.524 219 K N 0.708 121.203 120.400 0.158 0.000 2.633 219 K HA -0.129 4.191 4.320 -0.001 0.000 0.193 219 K C 0.071 176.714 176.600 0.071 0.000 1.033 219 K CA 0.538 56.883 56.287 0.096 0.000 0.980 219 K CB -0.377 32.167 32.500 0.073 0.000 0.800 219 K HN 0.333 nan 8.250 nan 0.000 0.493 220 N N -0.208 118.532 118.700 0.066 0.000 2.273 220 N HA 0.083 4.822 4.740 -0.001 0.000 0.231 220 N C 0.294 175.853 175.510 0.082 0.000 1.134 220 N CA 0.431 53.514 53.050 0.055 0.000 0.856 220 N CB 1.333 39.837 38.487 0.030 0.000 1.068 220 N HN 0.305 nan 8.380 nan 0.000 0.510 221 G N -0.163 108.708 108.800 0.118 0.000 2.846 221 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.225 221 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.225 221 G C -1.016 174.027 174.900 0.238 0.000 1.285 221 G CA -0.601 44.620 45.100 0.203 0.000 1.055 221 G HN 0.383 nan 8.290 nan 0.000 0.579 222 H N 0.168 119.278 119.070 0.066 0.000 2.459 222 H HA 0.650 5.206 4.556 0.000 0.000 0.332 222 H C 1.294 176.642 175.328 0.033 0.000 1.094 222 H CA -0.231 55.866 56.048 0.081 0.000 1.224 222 H CB 1.589 31.387 29.762 0.060 0.000 1.449 222 H HN 0.447 nan 8.280 nan 0.000 0.484 223 I N 3.205 123.824 120.570 0.083 0.000 2.226 223 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 223 I C 1.696 177.808 176.117 -0.009 0.000 1.100 223 I CA 1.201 62.458 61.300 -0.072 0.000 1.374 223 I CB -0.174 37.663 38.000 -0.272 0.000 1.057 223 I HN 0.521 nan 8.210 nan 0.000 0.413 224 V N 0.844 120.788 119.914 0.050 0.000 2.287 224 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 224 V C 2.236 178.350 176.094 0.033 0.000 1.053 224 V CA 2.218 64.544 62.300 0.043 0.000 1.027 224 V CB -0.986 30.875 31.823 0.063 0.000 0.646 224 V HN 0.386 nan 8.190 nan 0.000 0.447 225 D N -0.316 120.112 120.400 0.046 0.000 2.123 225 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 225 D C 2.356 178.665 176.300 0.016 0.000 0.992 225 D CA 1.347 55.364 54.000 0.028 0.000 0.833 225 D CB -0.286 40.530 40.800 0.027 0.000 0.954 225 D HN 0.563 nan 8.370 nan 0.000 0.455 226 Q N 0.211 120.018 119.800 0.013 0.000 2.096 226 Q HA -0.105 4.235 4.340 -0.001 0.000 0.204 226 Q C 2.434 178.429 176.000 -0.008 0.000 0.982 226 Q CA 0.925 56.726 55.803 -0.002 0.000 0.850 226 Q CB -0.048 28.680 28.738 -0.018 0.000 0.901 226 Q HN 0.162 nan 8.270 nan 0.000 0.422 227 V N 0.734 120.641 119.914 -0.011 0.000 2.358 227 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 227 V C 2.200 178.295 176.094 0.001 0.000 1.047 227 V CA 1.357 63.652 62.300 -0.009 0.000 1.035 227 V CB -0.389 31.428 31.823 -0.010 0.000 0.658 227 V HN 0.428 nan 8.190 nan 0.000 0.452 228 M N -0.317 119.287 119.600 0.006 0.000 2.213 228 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 228 M C 2.125 178.428 176.300 0.005 0.000 1.062 228 M CA 1.605 56.910 55.300 0.008 0.000 1.105 228 M CB -1.196 31.411 32.600 0.012 0.000 1.385 228 M HN 0.323 nan 8.290 nan 0.000 0.417 229 K N 0.652 121.055 120.400 0.004 0.000 2.025 229 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 229 K C 2.012 178.613 176.600 0.001 0.000 1.049 229 K CA 0.949 57.237 56.287 0.003 0.000 0.933 229 K CB -0.066 32.435 32.500 0.003 0.000 0.714 229 K HN 0.250 nan 8.250 nan 0.000 0.438 230 L N 0.700 121.923 121.223 -0.000 0.000 2.191 230 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 230 L C 1.916 178.787 176.870 0.000 0.000 1.103 230 L CA 1.704 56.544 54.840 -0.001 0.000 0.769 230 L CB -0.337 41.720 42.059 -0.004 0.000 0.908 230 L HN 0.448 nan 8.230 nan 0.000 0.438 231 T N -5.161 109.394 114.554 0.002 0.000 3.092 231 T HA 0.125 4.474 4.350 -0.001 0.000 0.258 231 T C 0.639 175.341 174.700 0.003 0.000 1.031 231 T CA -0.417 61.685 62.100 0.003 0.000 0.925 231 T CB -0.106 68.764 68.868 0.004 0.000 1.036 231 T HN 0.292 nan 8.240 nan 0.000 0.544 232 N N 1.662 120.363 118.700 0.003 0.000 2.714 232 N HA -0.203 4.536 4.740 -0.001 0.000 0.253 232 N C 1.044 176.557 175.510 0.004 0.000 1.024 232 N CA 0.693 53.744 53.050 0.003 0.000 0.726 232 N CB -1.557 36.931 38.487 0.002 0.000 0.908 232 N HN 0.982 nan 8.380 nan 0.000 0.542 233 G N -0.642 108.161 108.800 0.005 0.000 2.184 233 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.264 233 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.264 233 G C 0.858 175.763 174.900 0.008 0.000 0.975 233 G CA 1.029 46.133 45.100 0.007 0.000 0.642 233 G HN 0.547 nan 8.290 nan 0.000 0.536 234 K N 0.093 120.498 120.400 0.007 0.000 2.323 234 K HA 0.438 4.758 4.320 -0.001 0.000 0.197 234 K C 1.692 178.298 176.600 0.011 0.000 1.043 234 K CA 0.638 56.930 56.287 0.008 0.000 0.997 234 K CB 0.229 32.733 32.500 0.005 0.000 0.807 234 K HN 1.427 nan 8.250 nan 0.000 0.497 235 G N 1.137 109.944 108.800 0.012 0.000 2.750 235 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.228 235 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.228 235 G C -0.350 174.558 174.900 0.014 0.000 1.367 235 G CA -0.364 44.745 45.100 0.016 0.000 0.871 235 G HN 0.262 nan 8.290 nan 0.000 0.560 236 V N -3.246 116.678 119.914 0.017 0.000 2.919 236 V HA 0.765 4.884 4.120 -0.001 0.000 0.316 236 V C 0.926 177.031 176.094 0.018 0.000 1.077 236 V CA 0.260 62.569 62.300 0.015 0.000 0.977 236 V CB 1.990 33.821 31.823 0.014 0.000 1.039 236 V HN 0.717 nan 8.190 nan 0.000 0.441 237 D N 0.868 121.277 120.400 0.014 0.000 2.183 237 D HA 0.037 4.677 4.640 -0.001 0.000 0.203 237 D C 0.431 176.743 176.300 0.021 0.000 0.969 237 D CA 1.213 55.222 54.000 0.015 0.000 0.842 237 D CB 0.292 41.097 40.800 0.008 0.000 0.957 237 D HN 0.431 nan 8.370 nan 0.000 0.484 238 R N -0.178 120.334 120.500 0.020 0.000 2.707 238 R HA 0.544 4.883 4.340 -0.001 0.000 0.272 238 R C -1.050 175.265 176.300 0.024 0.000 1.011 238 R CA -0.744 55.369 56.100 0.022 0.000 0.893 238 R CB 2.416 32.725 30.300 0.014 0.000 1.233 238 R HN -0.237 nan 8.270 nan 0.000 0.464 239 V N 3.195 123.126 119.914 0.029 0.000 2.686 239 V HA 0.530 4.650 4.120 -0.001 0.000 0.306 239 V C -0.129 175.984 176.094 0.032 0.000 1.065 239 V CA -0.732 61.586 62.300 0.030 0.000 0.894 239 V CB 2.435 34.279 31.823 0.035 0.000 1.004 239 V HN 0.571 nan 8.190 nan 0.000 0.424 240 I N 5.027 125.617 120.570 0.034 0.000 2.330 240 I HA 0.427 4.596 4.170 -0.001 0.000 0.289 240 I C -0.122 176.026 176.117 0.051 0.000 1.001 240 I CA -0.292 61.031 61.300 0.039 0.000 1.193 240 I CB 1.529 39.551 38.000 0.037 0.000 1.345 240 I HN 0.488 nan 8.210 nan 0.000 0.461 241 M N 5.984 125.621 119.600 0.060 0.000 2.135 241 M HA 0.338 4.817 4.480 -0.001 0.000 0.345 241 M C 0.682 177.025 176.300 0.072 0.000 1.340 241 M CA 0.035 55.382 55.300 0.079 0.000 1.162 241 M CB 1.182 33.844 32.600 0.104 0.000 1.570 241 M HN 0.753 nan 8.290 nan 0.000 0.454 242 A N 2.801 125.659 122.820 0.063 0.000 2.419 242 A HA 0.675 4.994 4.320 -0.001 0.000 0.233 242 A C 0.730 178.336 177.584 0.036 0.000 1.217 242 A CA 0.243 52.309 52.037 0.049 0.000 0.944 242 A CB 0.554 19.587 19.000 0.054 0.000 1.025 242 A HN 0.824 nan 8.150 nan 0.000 0.524 243 G N -2.527 106.302 108.800 0.047 0.000 2.547 243 G HA2 0.627 4.587 3.960 -0.001 0.000 0.291 243 G HA3 0.627 4.587 3.960 -0.001 0.000 0.291 243 G C -0.084 174.853 174.900 0.062 0.000 1.471 243 G CA 0.169 45.294 45.100 0.042 0.000 0.798 243 G HN 1.809 nan 8.290 nan 0.000 0.504 244 G N -1.322 107.503 108.800 0.041 0.000 2.631 244 G HA2 0.483 4.442 3.960 -0.001 0.000 0.504 244 G HA3 0.483 4.442 3.960 -0.001 0.000 0.504 244 G C 0.678 175.597 174.900 0.032 0.000 1.306 244 G CA 0.333 45.451 45.100 0.031 0.000 0.897 244 G HN 2.039 nan 8.290 nan 0.000 0.520 245 G N -1.135 107.675 108.800 0.016 0.000 2.468 245 G HA2 0.570 4.530 3.960 -0.001 0.000 0.264 245 G HA3 0.570 4.530 3.960 -0.001 0.000 0.264 245 G C 1.690 176.663 174.900 0.122 0.000 1.460 245 G CA 1.403 46.529 45.100 0.043 0.000 1.060 245 G HN 2.106 nan 8.290 nan 0.000 0.543 246 S N -0.680 115.064 115.700 0.073 0.000 2.439 246 S HA -0.063 4.406 4.470 -0.001 0.000 0.224 246 S C 1.850 176.426 174.600 -0.040 0.000 1.029 246 S CA 1.293 59.491 58.200 -0.004 0.000 0.946 246 S CB -0.152 62.997 63.200 -0.086 0.000 0.797 246 S HN 0.677 nan 8.310 nan 0.000 0.504 247 E N 2.020 122.205 120.200 -0.024 0.000 2.333 247 E HA -0.166 4.184 4.350 -0.001 0.000 0.200 247 E C 1.356 177.963 176.600 0.012 0.000 1.010 247 E CA 1.551 57.939 56.400 -0.020 0.000 0.841 247 E CB -1.715 27.970 29.700 -0.025 0.000 0.757 247 E HN 0.504 nan 8.360 nan 0.000 0.508 248 T N 1.651 116.229 114.554 0.040 0.000 2.737 248 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 248 T C 1.718 176.441 174.700 0.038 0.000 1.040 248 T CA 1.383 63.530 62.100 0.078 0.000 1.142 248 T CB -0.334 68.605 68.868 0.117 0.000 0.861 248 T HN 0.147 nan 8.240 nan 0.000 0.456 249 L N 1.055 122.268 121.223 -0.016 0.000 2.042 249 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 249 L C 2.587 179.426 176.870 -0.052 0.000 1.076 249 L CA 1.918 56.721 54.840 -0.063 0.000 0.749 249 L CB -1.050 40.921 42.059 -0.148 0.000 0.893 249 L HN 0.184 nan 8.230 nan 0.000 0.432 250 S N -1.504 114.171 115.700 -0.041 0.000 2.383 250 S HA -0.193 4.277 4.470 -0.001 0.000 0.227 250 S C 1.897 176.508 174.600 0.018 0.000 1.026 250 S CA 1.265 59.451 58.200 -0.023 0.000 0.981 250 S CB -0.157 63.032 63.200 -0.018 0.000 0.818 250 S HN 0.671 nan 8.310 nan 0.000 0.472 251 Q N 0.582 120.405 119.800 0.038 0.000 2.050 251 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 251 Q C 2.549 178.577 176.000 0.047 0.000 0.980 251 Q CA 1.535 57.373 55.803 0.059 0.000 0.840 251 Q CB -0.429 28.362 28.738 0.089 0.000 0.898 251 Q HN 0.670 nan 8.270 nan 0.000 0.424 252 A N 0.590 123.434 122.820 0.040 0.000 1.877 252 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 252 A C 2.388 179.999 177.584 0.045 0.000 1.186 252 A CA 1.484 53.544 52.037 0.038 0.000 0.620 252 A CB -0.857 18.163 19.000 0.034 0.000 0.822 252 A HN 0.215 nan 8.150 nan 0.000 0.443 253 V N 0.145 120.082 119.914 0.038 0.000 2.392 253 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 253 V C 2.727 178.875 176.094 0.090 0.000 1.059 253 V CA 2.373 64.718 62.300 0.076 0.000 1.051 253 V CB -0.771 31.083 31.823 0.052 0.000 0.658 253 V HN 0.566 nan 8.190 nan 0.000 0.455 254 S N 0.385 116.125 115.700 0.067 0.000 2.428 254 S HA -0.102 4.367 4.470 -0.001 0.000 0.230 254 S C 1.832 176.465 174.600 0.054 0.000 1.014 254 S CA 1.860 60.099 58.200 0.064 0.000 0.957 254 S CB -0.231 63.003 63.200 0.058 0.000 0.784 254 S HN 0.800 nan 8.310 nan 0.000 0.499 255 M N -0.277 119.352 119.600 0.048 0.000 2.510 255 M HA 0.331 4.810 4.480 -0.001 0.000 0.256 255 M C 0.565 176.888 176.300 0.038 0.000 1.132 255 M CA 0.303 55.625 55.300 0.037 0.000 1.105 255 M CB -0.012 32.604 32.600 0.027 0.000 1.375 255 M HN -0.037 nan 8.290 nan 0.000 0.477 256 V N 3.207 123.151 119.914 0.050 0.000 2.649 256 V HA 0.202 4.322 4.120 -0.001 0.000 0.292 256 V C 0.061 176.186 176.094 0.052 0.000 1.055 256 V CA -0.536 61.795 62.300 0.051 0.000 1.023 256 V CB 1.126 32.987 31.823 0.063 0.000 0.992 256 V HN 0.384 nan 8.190 nan 0.000 0.480 257 K N 6.521 126.945 120.400 0.041 0.000 2.414 257 K HA 0.197 4.517 4.320 -0.001 0.000 0.272 257 K C -2.416 174.210 176.600 0.044 0.000 0.993 257 K CA -1.079 55.229 56.287 0.035 0.000 0.964 257 K CB -0.060 32.453 32.500 0.023 0.000 0.925 257 K HN 0.483 nan 8.250 nan 0.000 0.487 258 P HA -0.130 nan 4.420 nan 0.000 0.263 258 P C 0.611 177.936 177.300 0.041 0.000 1.175 258 P CA 1.045 64.170 63.100 0.042 0.000 0.761 258 P CB 0.378 32.094 31.700 0.027 0.000 0.794 259 G N 1.497 110.341 108.800 0.075 0.000 2.179 259 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.260 259 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.260 259 G C 0.666 175.597 174.900 0.053 0.000 0.977 259 G CA -0.028 45.105 45.100 0.056 0.000 0.641 259 G HN 0.897 nan 8.290 nan 0.000 0.533 260 G N -0.683 108.153 108.800 0.060 0.000 2.588 260 G HA2 0.614 4.574 3.960 -0.001 0.000 0.278 260 G HA3 0.614 4.574 3.960 -0.001 0.000 0.278 260 G C -0.120 174.820 174.900 0.068 0.000 1.307 260 G CA -0.345 44.787 45.100 0.054 0.000 1.016 260 G HN 0.792 nan 8.290 nan 0.000 0.503 261 I N -0.334 120.270 120.570 0.056 0.000 2.582 261 I HA 0.360 4.530 4.170 -0.001 0.000 0.292 261 I C -0.711 175.437 176.117 0.051 0.000 1.066 261 I CA -0.499 60.835 61.300 0.058 0.000 1.053 261 I CB 2.381 40.406 38.000 0.042 0.000 1.241 261 I HN 0.176 nan 8.210 nan 0.000 0.421 262 I N 4.471 125.075 120.570 0.056 0.000 2.378 262 I HA 0.345 4.515 4.170 -0.001 0.000 0.291 262 I C -0.073 176.063 176.117 0.031 0.000 0.992 262 I CA -0.349 60.977 61.300 0.043 0.000 1.154 262 I CB 1.997 40.024 38.000 0.044 0.000 1.315 262 I HN 0.594 nan 8.210 nan 0.000 0.448 263 S N 4.351 120.066 115.700 0.024 0.000 2.519 263 S HA 0.449 4.919 4.470 -0.001 0.000 0.309 263 S C -0.856 173.763 174.600 0.031 0.000 1.100 263 S CA -0.825 57.384 58.200 0.014 0.000 1.059 263 S CB 1.476 64.670 63.200 -0.011 0.000 1.008 263 S HN 0.642 nan 8.310 nan 0.000 0.478 264 N N 2.876 121.600 118.700 0.041 0.000 2.425 264 N HA 0.508 5.247 4.740 -0.001 0.000 0.268 264 N C 0.218 175.774 175.510 0.077 0.000 0.991 264 N CA -0.735 52.362 53.050 0.080 0.000 0.931 264 N CB 0.720 39.277 38.487 0.117 0.000 1.130 264 N HN 0.792 nan 8.380 nan 0.000 0.493 265 I N -0.778 119.836 120.570 0.073 0.000 3.817 265 I HA 0.474 4.644 4.170 -0.001 0.000 0.325 265 I C -0.258 175.882 176.117 0.038 0.000 1.550 265 I CA -0.709 60.633 61.300 0.070 0.000 1.100 265 I CB -0.057 37.990 38.000 0.078 0.000 1.216 265 I HN 0.249 nan 8.210 nan 0.000 0.481 266 N N 1.507 120.207 118.700 -0.001 0.000 2.400 266 N HA 0.237 4.976 4.740 -0.001 0.000 0.288 266 N C -1.274 174.091 175.510 -0.241 0.000 1.024 266 N CA -0.517 52.453 53.050 -0.133 0.000 0.894 266 N CB 0.986 39.326 38.487 -0.246 0.000 1.173 266 N HN 0.242 nan 8.380 nan 0.000 0.487 267 Y N 4.022 124.175 120.300 -0.244 0.000 2.480 267 Y HA 0.150 4.701 4.550 0.002 0.000 0.341 267 Y C -0.022 175.710 175.900 -0.279 0.000 1.031 267 Y CA 0.013 58.007 58.100 -0.176 0.000 1.295 267 Y CB 0.071 38.484 38.460 -0.078 0.000 1.162 267 Y HN 0.486 nan 8.280 nan 0.000 0.523 268 H N 5.270 124.157 119.070 -0.305 0.000 2.594 268 H HA 0.385 4.941 4.556 0.001 0.000 0.304 268 H C 0.277 175.433 175.328 -0.287 0.000 1.068 268 H CA 0.095 56.015 56.048 -0.214 0.000 1.308 268 H CB 1.236 30.890 29.762 -0.181 0.000 1.409 268 H HN 0.945 nan 8.280 nan 0.000 0.460 269 G N 1.669 110.446 108.800 -0.038 0.000 3.302 269 G HA2 0.364 4.324 3.960 -0.001 0.000 0.170 269 G HA3 0.364 4.324 3.960 -0.001 0.000 0.170 269 G C 0.256 175.141 174.900 -0.025 0.000 1.119 269 G CA 0.122 45.216 45.100 -0.011 0.000 0.826 269 G HN 0.734 nan 8.290 nan 0.000 0.646 270 S N -1.349 114.335 115.700 -0.026 0.000 3.917 270 S HA -0.011 4.459 4.470 -0.001 0.000 0.601 270 S C 0.883 175.470 174.600 -0.021 0.000 2.206 270 S CA 1.525 59.707 58.200 -0.031 0.000 4.167 270 S CB -1.546 61.617 63.200 -0.062 0.000 0.372 270 S HN 2.346 nan 8.310 nan 0.000 0.766 271 G N 2.113 110.898 108.800 -0.025 0.000 4.040 271 G HA2 0.545 4.504 3.960 -0.001 0.000 0.328 271 G HA3 0.545 4.504 3.960 -0.001 0.000 0.328 271 G C -1.408 173.476 174.900 -0.028 0.000 1.503 271 G CA 0.213 45.298 45.100 -0.024 0.000 0.909 271 G HN 1.054 nan 8.290 nan 0.000 0.495 272 D N 0.295 120.677 120.400 -0.031 0.000 2.855 272 D HA 0.549 5.189 4.640 -0.001 0.000 0.241 272 D C 0.053 176.320 176.300 -0.055 0.000 1.277 272 D CA -0.726 53.253 54.000 -0.036 0.000 0.918 272 D CB 1.365 42.150 40.800 -0.024 0.000 1.462 272 D HN 0.345 nan 8.370 nan 0.000 0.559 273 A N 2.480 125.262 122.820 -0.064 0.000 2.401 273 A HA 0.446 4.766 4.320 -0.001 0.000 0.259 273 A C 0.278 177.790 177.584 -0.120 0.000 1.103 273 A CA -0.625 51.361 52.037 -0.085 0.000 0.789 273 A CB 0.144 19.100 19.000 -0.073 0.000 1.035 273 A HN 0.674 nan 8.150 nan 0.000 0.491 274 L N 3.339 124.465 121.223 -0.162 0.000 2.433 274 L HA 0.196 4.535 4.340 -0.001 0.000 0.284 274 L C -0.535 176.224 176.870 -0.185 0.000 1.120 274 L CA 0.300 55.010 54.840 -0.217 0.000 0.879 274 L CB -0.437 41.457 42.059 -0.275 0.000 1.232 274 L HN 0.532 nan 8.230 nan 0.000 0.454 275 L N 5.026 126.150 121.223 -0.166 0.000 2.322 275 L HA 0.527 4.866 4.340 -0.001 0.000 0.281 275 L C -0.223 176.534 176.870 -0.188 0.000 1.014 275 L CA -0.537 54.211 54.840 -0.154 0.000 0.815 275 L CB 2.178 44.175 42.059 -0.103 0.000 1.247 275 L HN 0.445 nan 8.230 nan 0.000 0.421 276 I N 5.183 125.605 120.570 -0.248 0.000 2.304 276 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 276 I C -1.821 174.184 176.117 -0.186 0.000 1.018 276 I CA -1.789 59.311 61.300 -0.334 0.000 1.260 276 I CB 1.233 38.822 38.000 -0.685 0.000 1.390 276 I HN 0.362 nan 8.210 nan 0.000 0.475 277 P HA 0.090 nan 4.420 nan 0.000 0.271 277 P C 0.338 177.688 177.300 0.082 0.000 1.226 277 P CA -0.223 62.877 63.100 0.000 0.000 0.765 277 P CB 1.158 32.873 31.700 0.024 0.000 0.835 278 R N 2.805 123.362 120.500 0.095 0.000 2.070 278 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 278 R C 1.678 178.081 176.300 0.172 0.000 1.138 278 R CA 1.570 57.773 56.100 0.170 0.000 0.936 278 R CB -0.714 29.652 30.300 0.110 0.000 0.839 278 R HN 0.224 nan 8.270 nan 0.000 0.429 279 V N 1.456 121.433 119.914 0.105 0.000 2.287 279 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 279 V C 2.007 178.159 176.094 0.097 0.000 1.053 279 V CA 2.231 64.579 62.300 0.081 0.000 1.027 279 V CB -0.503 31.352 31.823 0.053 0.000 0.646 279 V HN 0.400 nan 8.190 nan 0.000 0.447 280 E N -1.536 118.734 120.200 0.116 0.000 2.204 280 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 280 E C 1.595 178.312 176.600 0.195 0.000 0.989 280 E CA 0.771 57.245 56.400 0.122 0.000 0.824 280 E CB -0.231 29.531 29.700 0.102 0.000 0.756 280 E HN 0.773 nan 8.360 nan 0.000 0.477 281 W N 0.793 122.091 121.300 -0.003 0.000 3.405 281 W HA 0.243 4.903 4.660 0.000 0.000 0.300 281 W C 0.827 177.339 176.519 -0.012 0.000 1.286 281 W CA 0.694 58.034 57.345 -0.008 0.000 1.762 281 W CB -0.155 29.296 29.460 -0.016 0.000 1.087 281 W HN 0.117 nan 8.180 nan 0.000 0.703 282 G N 0.878 109.689 108.800 0.018 0.000 2.305 282 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.287 282 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.287 282 G C 0.760 175.577 174.900 -0.138 0.000 1.036 282 G CA 0.007 45.055 45.100 -0.086 0.000 0.887 282 G HN 0.600 nan 8.290 nan 0.000 0.505 283 C N -2.335 116.945 119.300 -0.032 0.000 4.331 283 C HA 0.016 4.476 4.460 -0.001 0.000 0.293 283 C C 2.353 177.238 174.990 -0.175 0.000 1.436 283 C CA 1.397 60.404 59.018 -0.018 0.000 1.993 283 C CB -1.794 25.928 27.740 -0.029 0.000 1.266 283 C HN 2.755 nan 8.230 nan 0.000 0.795 284 G N -1.188 107.268 108.800 -0.575 0.000 2.137 284 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.237 284 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.237 284 G C 0.110 174.433 174.900 -0.962 0.000 1.002 284 G CA 0.490 44.726 45.100 -1.441 0.000 0.702 284 G HN 0.738 nan 8.290 nan 0.000 0.515 285 M N -0.621 118.562 119.600 -0.695 0.000 2.540 285 M HA 0.403 4.882 4.480 -0.001 0.000 0.404 285 M C 1.463 177.532 176.300 -0.385 0.000 1.133 285 M CA 0.580 55.590 55.300 -0.482 0.000 0.900 285 M CB 1.137 33.567 32.600 -0.285 0.000 1.540 285 M HN 0.469 nan 8.290 nan 0.000 0.539 286 A N -1.183 121.388 122.820 -0.415 0.000 2.379 286 A HA 0.203 4.522 4.320 -0.001 0.000 0.236 286 A C 0.196 177.756 177.584 -0.039 0.000 1.272 286 A CA 0.009 51.947 52.037 -0.165 0.000 0.886 286 A CB -0.794 18.125 19.000 -0.135 0.000 0.962 286 A HN 0.724 nan 8.150 nan 0.000 0.504 287 H N -0.558 118.402 119.070 -0.185 0.000 2.776 287 H HA -0.168 4.387 4.556 -0.001 0.000 0.300 287 H C -0.157 175.154 175.328 -0.030 0.000 1.161 287 H CA 1.405 57.397 56.048 -0.094 0.000 1.147 287 H CB -1.615 28.113 29.762 -0.058 0.000 1.366 287 H HN 0.574 nan 8.280 nan 0.000 0.397 288 K N 1.459 121.884 120.400 0.041 0.000 2.183 288 K HA 0.174 4.494 4.320 -0.001 0.000 0.272 288 K C 0.093 176.844 176.600 0.251 0.000 1.113 288 K CA -0.162 56.223 56.287 0.165 0.000 0.949 288 K CB 0.789 33.434 32.500 0.242 0.000 1.365 288 K HN 0.136 nan 8.250 nan 0.000 0.420 289 T N 3.293 117.949 114.554 0.170 0.000 2.901 289 T HA 0.210 4.560 4.350 -0.001 0.000 0.301 289 T C 0.473 175.257 174.700 0.139 0.000 1.012 289 T CA -0.006 62.187 62.100 0.154 0.000 1.135 289 T CB 0.481 69.412 68.868 0.104 0.000 0.936 289 T HN 0.328 nan 8.240 nan 0.000 0.539 290 I N 3.498 124.141 120.570 0.122 0.000 2.389 290 I HA 0.395 4.564 4.170 -0.001 0.000 0.288 290 I C 0.259 176.397 176.117 0.034 0.000 0.999 290 I CA -0.694 60.640 61.300 0.057 0.000 1.129 290 I CB 1.265 39.265 38.000 0.000 0.000 1.288 290 I HN 0.383 nan 8.210 nan 0.000 0.444 291 K N 4.173 124.587 120.400 0.024 0.000 2.350 291 K HA 0.892 5.212 4.320 -0.001 0.000 0.241 291 K C -0.464 176.144 176.600 0.013 0.000 0.994 291 K CA -1.074 55.224 56.287 0.017 0.000 0.839 291 K CB 2.768 35.277 32.500 0.014 0.000 1.244 291 K HN 0.767 nan 8.250 nan 0.000 0.443 292 G N -0.139 108.674 108.800 0.022 0.000 2.682 292 G HA2 0.537 4.497 3.960 -0.001 0.000 0.300 292 G HA3 0.537 4.497 3.960 -0.001 0.000 0.300 292 G C -1.300 173.651 174.900 0.084 0.000 1.396 292 G CA -0.587 44.540 45.100 0.044 0.000 1.104 292 G HN 0.697 nan 8.290 nan 0.000 0.587 293 G N 0.502 109.380 108.800 0.130 0.000 2.746 293 G HA2 0.640 4.599 3.960 -0.001 0.000 0.297 293 G HA3 0.640 4.599 3.960 -0.001 0.000 0.297 293 G C -1.033 174.023 174.900 0.259 0.000 1.426 293 G CA -0.815 44.426 45.100 0.235 0.000 0.989 293 G HN 1.053 nan 8.290 nan 0.000 0.520 294 L N 2.428 123.765 121.223 0.189 0.000 2.485 294 L HA 0.391 4.730 4.340 -0.001 0.000 0.275 294 L C 1.429 178.290 176.870 -0.015 0.000 1.207 294 L CA -0.825 54.054 54.840 0.065 0.000 0.855 294 L CB 0.114 42.174 42.059 0.000 0.000 1.114 294 L HN 0.823 nan 8.230 nan 0.000 0.485 295 C N 4.293 123.560 119.300 -0.056 0.000 2.657 295 C HA 0.356 4.816 4.460 -0.001 0.000 0.420 295 C C -2.018 172.841 174.990 -0.219 0.000 1.323 295 C CA -1.473 57.454 59.018 -0.151 0.000 1.894 295 C CB -0.612 27.092 27.740 -0.061 0.000 2.681 295 C HN 0.738 nan 8.230 nan 0.000 0.613 296 P HA 0.452 nan 4.420 nan 0.000 0.271 296 P C 0.489 177.906 177.300 0.194 0.000 1.218 296 P CA 0.831 63.937 63.100 0.010 0.000 0.780 296 P CB 0.632 32.337 31.700 0.008 0.000 0.901 297 G N 0.133 109.194 108.800 0.435 0.000 3.257 297 G HA2 0.705 4.665 3.960 -0.001 0.000 0.205 297 G HA3 0.705 4.665 3.960 -0.001 0.000 0.205 297 G C -0.258 174.686 174.900 0.073 0.000 1.234 297 G CA -0.555 44.648 45.100 0.171 0.000 0.918 297 G HN 0.793 nan 8.290 nan 0.000 0.602 298 G N -1.271 107.606 108.800 0.128 0.000 2.781 298 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.683 298 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.683 298 G C 0.753 175.703 174.900 0.082 0.000 1.390 298 G CA 0.660 45.885 45.100 0.209 0.000 0.850 298 G HN 0.914 nan 8.290 nan 0.000 0.557 299 R N -0.173 120.337 120.500 0.017 0.000 2.083 299 R HA -0.032 4.308 4.340 -0.001 0.000 0.237 299 R C 2.719 179.027 176.300 0.014 0.000 1.137 299 R CA 2.299 58.408 56.100 0.016 0.000 0.951 299 R CB -0.342 29.961 30.300 0.006 0.000 0.851 299 R HN 0.636 nan 8.270 nan 0.000 0.434 300 L N 0.946 122.147 121.223 -0.036 0.000 2.017 300 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 300 L C 2.494 179.388 176.870 0.040 0.000 1.073 300 L CA 1.801 56.635 54.840 -0.010 0.000 0.745 300 L CB -0.581 41.451 42.059 -0.044 0.000 0.894 300 L HN 0.111 nan 8.230 nan 0.000 0.432 301 R N -0.788 119.746 120.500 0.057 0.000 2.080 301 R HA -0.184 4.156 4.340 -0.001 0.000 0.236 301 R C 2.089 178.435 176.300 0.076 0.000 1.137 301 R CA 2.107 58.257 56.100 0.085 0.000 0.943 301 R CB -0.515 29.846 30.300 0.102 0.000 0.846 301 R HN 0.266 nan 8.270 nan 0.000 0.431 302 M N 0.530 120.171 119.600 0.068 0.000 2.117 302 M HA -0.114 4.366 4.480 -0.001 0.000 0.262 302 M C 1.990 178.333 176.300 0.071 0.000 1.065 302 M CA 1.710 57.048 55.300 0.064 0.000 1.114 302 M CB -0.977 31.662 32.600 0.064 0.000 1.361 302 M HN 0.268 nan 8.290 nan 0.000 0.408 303 E N -0.398 119.846 120.200 0.072 0.000 2.077 303 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 303 E C 2.232 178.879 176.600 0.078 0.000 0.989 303 E CA 0.988 57.431 56.400 0.071 0.000 0.800 303 E CB -0.065 29.673 29.700 0.063 0.000 0.746 303 E HN 0.473 nan 8.360 nan 0.000 0.452 304 R N 0.332 120.885 120.500 0.088 0.000 2.075 304 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 304 R C 2.468 178.852 176.300 0.140 0.000 1.126 304 R CA 0.942 57.110 56.100 0.114 0.000 0.963 304 R CB -0.224 30.145 30.300 0.115 0.000 0.858 304 R HN 0.186 nan 8.270 nan 0.000 0.435 305 L N 0.327 121.622 121.223 0.119 0.000 2.093 305 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 305 L C 2.337 179.270 176.870 0.105 0.000 1.085 305 L CA 1.025 55.931 54.840 0.109 0.000 0.755 305 L CB -0.411 41.658 42.059 0.018 0.000 0.904 305 L HN 0.189 nan 8.230 nan 0.000 0.435 306 I N 0.181 120.807 120.570 0.092 0.000 2.208 306 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 306 I C 2.015 178.208 176.117 0.126 0.000 1.097 306 I CA 1.353 62.711 61.300 0.097 0.000 1.363 306 I CB -0.326 37.720 38.000 0.077 0.000 1.051 306 I HN 0.240 nan 8.210 nan 0.000 0.413 307 D N 0.754 121.231 120.400 0.129 0.000 2.117 307 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 307 D C 2.271 178.751 176.300 0.300 0.000 0.987 307 D CA 1.178 55.288 54.000 0.184 0.000 0.829 307 D CB -0.160 40.783 40.800 0.237 0.000 0.961 307 D HN 0.243 nan 8.370 nan 0.000 0.460 308 L N -0.300 121.085 121.223 0.269 0.000 2.141 308 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 308 L C 2.291 179.307 176.870 0.244 0.000 1.094 308 L CA 0.412 55.423 54.840 0.284 0.000 0.763 308 L CB -0.188 42.055 42.059 0.307 0.000 0.908 308 L HN 0.005 nan 8.230 nan 0.000 0.437 309 V N -0.720 119.311 119.914 0.195 0.000 2.323 309 V HA -0.276 3.843 4.120 -0.001 0.000 0.244 309 V C 2.196 178.365 176.094 0.125 0.000 1.041 309 V CA 1.672 64.063 62.300 0.151 0.000 1.025 309 V CB -0.516 31.378 31.823 0.118 0.000 0.656 309 V HN 0.304 nan 8.190 nan 0.000 0.451 310 F N 0.146 120.066 119.950 -0.050 0.000 2.126 310 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 310 F C 1.906 177.568 175.800 -0.229 0.000 1.096 310 F CA 1.726 59.606 58.000 -0.200 0.000 1.255 310 F CB -0.147 38.623 39.000 -0.384 0.000 0.997 310 F HN 0.209 nan 8.300 nan 0.000 0.479 311 Y N 0.602 121.056 120.300 0.258 0.000 2.495 311 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 311 Y C 0.673 176.621 175.900 0.081 0.000 1.186 311 Y CA -0.440 57.753 58.100 0.156 0.000 1.266 311 Y CB -0.700 37.875 38.460 0.193 0.000 1.101 311 Y HN -0.063 nan 8.280 nan 0.000 0.517 312 K N -0.457 120.039 120.400 0.160 0.000 3.129 312 K HA -0.221 4.099 4.320 -0.001 0.000 0.273 312 K C 0.785 177.474 176.600 0.148 0.000 1.123 312 K CA 0.304 56.665 56.287 0.124 0.000 0.800 312 K CB -1.044 31.505 32.500 0.082 0.000 1.238 312 K HN 0.181 nan 8.250 nan 0.000 0.492 313 R N -0.674 119.937 120.500 0.186 0.000 2.200 313 R HA 0.191 4.531 4.340 -0.001 0.000 0.208 313 R C 0.824 177.229 176.300 0.174 0.000 1.033 313 R CA 0.803 57.001 56.100 0.163 0.000 1.000 313 R CB 0.264 30.671 30.300 0.178 0.000 0.906 313 R HN 0.210 nan 8.270 nan 0.000 0.462 314 V N 0.616 120.658 119.914 0.213 0.000 3.000 314 V HA 0.290 4.410 4.120 -0.001 0.000 0.300 314 V C -2.128 174.126 176.094 0.265 0.000 1.251 314 V CA -1.010 61.449 62.300 0.266 0.000 0.972 314 V CB 2.767 34.795 31.823 0.340 0.000 1.065 314 V HN 0.015 nan 8.190 nan 0.000 0.431 315 D N 6.893 127.517 120.400 0.373 0.000 2.446 315 D HA 0.562 5.202 4.640 -0.001 0.000 0.251 315 D C -1.748 174.807 176.300 0.425 0.000 1.137 315 D CA -1.970 52.235 54.000 0.342 0.000 0.890 315 D CB 2.244 43.253 40.800 0.348 0.000 1.071 315 D HN 0.427 nan 8.370 nan 0.000 0.528 316 P HA -0.061 nan 4.420 nan 0.000 0.245 316 P C 1.119 178.524 177.300 0.174 0.000 1.212 316 P CA 0.304 63.532 63.100 0.214 0.000 0.774 316 P CB 0.154 31.895 31.700 0.068 0.000 0.999 317 S N 0.524 116.302 115.700 0.130 0.000 2.419 317 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 317 S C 1.747 176.357 174.600 0.017 0.000 1.019 317 S CA 0.808 59.038 58.200 0.049 0.000 0.982 317 S CB -0.820 62.389 63.200 0.016 0.000 0.789 317 S HN 0.026 nan 8.310 nan 0.000 0.490 318 K N 1.431 121.846 120.400 0.026 0.000 2.442 318 K HA 0.186 4.506 4.320 -0.001 0.000 0.198 318 K C 1.726 178.352 176.600 0.042 0.000 1.042 318 K CA 0.485 56.717 56.287 -0.093 0.000 0.958 318 K CB -0.679 31.587 32.500 -0.390 0.000 0.766 318 K HN 0.504 nan 8.250 nan 0.000 0.474 319 L N 0.416 121.719 121.223 0.133 0.000 2.341 319 L HA 0.004 4.343 4.340 -0.001 0.000 0.214 319 L C 0.583 177.484 176.870 0.051 0.000 1.115 319 L CA 0.122 55.032 54.840 0.115 0.000 0.820 319 L CB 0.043 42.164 42.059 0.105 0.000 0.944 319 L HN -0.240 nan 8.230 nan 0.000 0.452 320 V N 0.872 120.798 119.914 0.020 0.000 2.338 320 V HA 0.026 4.145 4.120 -0.001 0.000 0.255 320 V C 1.352 177.429 176.094 -0.029 0.000 1.082 320 V CA 0.436 62.733 62.300 -0.005 0.000 0.951 320 V CB 0.517 32.325 31.823 -0.024 0.000 1.102 320 V HN 0.381 nan 8.190 nan 0.000 0.489 321 T N 0.274 114.838 114.554 0.018 0.000 3.065 321 T HA 0.151 4.501 4.350 -0.001 0.000 0.252 321 T C 0.397 174.979 174.700 -0.196 0.000 1.099 321 T CA 0.364 62.448 62.100 -0.027 0.000 1.063 321 T CB -0.058 68.871 68.868 0.101 0.000 0.948 321 T HN 0.615 nan 8.240 nan 0.000 0.506 322 H N -0.082 118.861 119.070 -0.211 0.000 2.934 322 H HA 0.669 5.226 4.556 0.001 0.000 0.340 322 H C -1.430 173.558 175.328 -0.566 0.000 1.008 322 H CA -0.713 55.089 56.048 -0.410 0.000 1.317 322 H CB 1.965 31.485 29.762 -0.403 0.000 1.670 322 H HN 0.031 nan 8.280 nan 0.000 0.516 323 V N 4.522 124.108 119.914 -0.548 0.000 2.487 323 V HA 0.448 4.568 4.120 -0.001 0.000 0.298 323 V C -0.860 174.879 176.094 -0.592 0.000 1.028 323 V CA -0.733 61.285 62.300 -0.471 0.000 0.860 323 V CB 0.779 32.474 31.823 -0.213 0.000 0.991 323 V HN 0.495 nan 8.190 nan 0.000 0.427 324 F N 2.635 122.591 119.950 0.009 0.000 2.538 324 F HA 0.717 5.283 4.527 0.065 0.000 0.325 324 F C 0.428 176.224 175.800 -0.007 0.000 1.066 324 F CA -0.994 57.004 58.000 -0.004 0.000 0.946 324 F CB 1.617 40.606 39.000 -0.018 0.000 1.199 324 F HN 0.261 nan 8.300 nan 0.000 0.473 325 R N 0.152 120.765 120.500 0.188 0.000 2.573 325 R HA 0.720 5.060 4.340 -0.001 0.000 0.272 325 R C -0.513 175.844 176.300 0.096 0.000 1.009 325 R CA -0.449 55.716 56.100 0.108 0.000 1.059 325 R CB 1.584 31.926 30.300 0.070 0.000 1.112 325 R HN 0.976 nan 8.270 nan 0.000 0.517 326 G N 1.858 110.707 108.800 0.083 0.000 3.421 326 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 326 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 326 G C -0.092 174.872 174.900 0.108 0.000 1.056 326 G CA -0.520 44.627 45.100 0.078 0.000 0.891 326 G HN 0.604 nan 8.290 nan 0.000 0.514 327 F N 1.465 121.400 119.950 -0.025 0.000 2.141 327 F HA -0.178 4.366 4.527 0.028 0.000 0.300 327 F C 2.097 177.908 175.800 0.018 0.000 1.079 327 F CA 2.638 60.638 58.000 -0.001 0.000 1.264 327 F CB 0.165 39.144 39.000 -0.034 0.000 1.011 327 F HN 0.670 nan 8.300 nan 0.000 0.487 328 D N -0.241 120.120 120.400 -0.065 0.000 2.178 328 D HA -0.185 4.455 4.640 -0.001 0.000 0.202 328 D C 1.378 177.610 176.300 -0.113 0.000 0.974 328 D CA 0.937 54.829 54.000 -0.181 0.000 0.841 328 D CB -0.262 40.429 40.800 -0.182 0.000 0.953 328 D HN 0.293 nan 8.370 nan 0.000 0.478 329 N N 0.828 119.453 118.700 -0.124 0.000 2.609 329 N HA -0.036 4.704 4.740 -0.001 0.000 0.190 329 N C 1.761 177.116 175.510 -0.258 0.000 1.157 329 N CA -0.021 52.913 53.050 -0.194 0.000 0.918 329 N CB -0.061 38.330 38.487 -0.159 0.000 0.978 329 N HN 0.452 nan 8.380 nan 0.000 0.448 330 I N 0.755 121.127 120.570 -0.330 0.000 2.208 330 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 330 I C 2.396 178.039 176.117 -0.789 0.000 1.097 330 I CA 1.171 62.102 61.300 -0.615 0.000 1.363 330 I CB -0.061 37.422 38.000 -0.862 0.000 1.051 330 I HN 0.228 nan 8.210 nan 0.000 0.413 331 E N 1.453 121.144 120.200 -0.847 0.000 2.031 331 E HA -0.309 4.041 4.350 -0.001 0.000 0.193 331 E C 2.280 178.670 176.600 -0.350 0.000 0.994 331 E CA 1.582 57.424 56.400 -0.930 0.000 0.800 331 E CB -0.066 29.332 29.700 -0.503 0.000 0.752 331 E HN 0.275 nan 8.360 nan 0.000 0.447 332 K N 0.036 120.260 120.400 -0.292 0.000 2.063 332 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 332 K C 2.024 178.492 176.600 -0.221 0.000 1.048 332 K CA 1.334 57.459 56.287 -0.269 0.000 0.928 332 K CB -0.232 32.007 32.500 -0.435 0.000 0.713 332 K HN 0.192 nan 8.250 nan 0.000 0.442 333 A N 0.587 123.294 122.820 -0.189 0.000 1.969 333 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 333 A C 1.941 179.507 177.584 -0.030 0.000 1.169 333 A CA 1.089 53.119 52.037 -0.011 0.000 0.635 333 A CB -0.684 18.345 19.000 0.048 0.000 0.810 333 A HN 0.520 nan 8.150 nan 0.000 0.445 334 F N 0.179 119.998 119.950 -0.220 0.000 2.051 334 F HA -0.189 4.319 4.527 -0.032 0.000 0.296 334 F C 2.266 178.049 175.800 -0.029 0.000 1.122 334 F CA 2.053 59.991 58.000 -0.103 0.000 1.201 334 F CB -0.196 38.733 39.000 -0.119 0.000 0.978 334 F HN 0.089 nan 8.300 nan 0.000 0.472 335 M N -0.109 119.543 119.600 0.086 0.000 2.149 335 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 335 M C 2.268 178.494 176.300 -0.123 0.000 1.064 335 M CA 1.235 56.531 55.300 -0.006 0.000 1.102 335 M CB -1.683 30.954 32.600 0.062 0.000 1.369 335 M HN 0.354 nan 8.290 nan 0.000 0.408 336 L N 0.113 121.269 121.223 -0.111 0.000 2.081 336 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 336 L C 2.346 179.115 176.870 -0.169 0.000 1.080 336 L CA 1.796 56.559 54.840 -0.128 0.000 0.754 336 L CB -0.686 41.311 42.059 -0.103 0.000 0.893 336 L HN 0.212 nan 8.230 nan 0.000 0.433 337 M N -0.935 118.543 119.600 -0.203 0.000 2.296 337 M HA -0.141 4.339 4.480 -0.001 0.000 0.265 337 M C 2.070 178.212 176.300 -0.264 0.000 1.064 337 M CA 1.433 56.595 55.300 -0.231 0.000 1.109 337 M CB -0.399 32.044 32.600 -0.261 0.000 1.396 337 M HN 0.240 nan 8.290 nan 0.000 0.430 338 K N 0.385 120.596 120.400 -0.314 0.000 1.979 338 K HA -0.105 4.215 4.320 -0.001 0.000 0.213 338 K C -0.518 175.956 176.600 -0.210 0.000 1.036 338 K CA 1.558 57.663 56.287 -0.303 0.000 0.954 338 K CB -0.494 31.791 32.500 -0.358 0.000 0.743 338 K HN 0.417 nan 8.250 nan 0.000 0.443 339 D N 2.009 122.303 120.400 -0.178 0.000 2.338 339 D HA 0.040 4.679 4.640 -0.001 0.000 0.255 339 D C -1.054 175.183 176.300 -0.105 0.000 1.237 339 D CA -0.168 53.758 54.000 -0.124 0.000 0.883 339 D CB 0.684 41.423 40.800 -0.100 0.000 1.087 339 D HN 0.097 nan 8.370 nan 0.000 0.485 340 K N 3.203 123.551 120.400 -0.087 0.000 2.300 340 K HA 0.312 4.632 4.320 -0.001 0.000 0.264 340 K C -2.317 174.256 176.600 -0.046 0.000 1.083 340 K CA -1.759 54.482 56.287 -0.076 0.000 0.958 340 K CB 0.407 32.866 32.500 -0.067 0.000 1.318 340 K HN 0.337 nan 8.250 nan 0.000 0.448 341 P HA -0.039 nan 4.420 nan 0.000 0.268 341 P C 0.215 177.524 177.300 0.016 0.000 1.208 341 P CA -0.283 62.816 63.100 -0.002 0.000 0.777 341 P CB 0.929 32.643 31.700 0.023 0.000 0.875 342 K N 1.426 121.840 120.400 0.025 0.000 2.211 342 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 342 K C 1.135 177.762 176.600 0.044 0.000 1.047 342 K CA 1.846 58.150 56.287 0.029 0.000 0.935 342 K CB -0.414 32.100 32.500 0.024 0.000 0.728 342 K HN 0.547 nan 8.250 nan 0.000 0.452 343 D N -0.772 119.670 120.400 0.071 0.000 2.340 343 D HA -0.022 4.617 4.640 -0.001 0.000 0.217 343 D C -0.017 176.388 176.300 0.174 0.000 1.081 343 D CA -0.309 53.748 54.000 0.095 0.000 0.842 343 D CB -0.261 40.586 40.800 0.078 0.000 0.934 343 D HN 0.056 nan 8.370 nan 0.000 0.511 344 L N 0.568 121.875 121.223 0.140 0.000 2.292 344 L HA 0.385 4.725 4.340 -0.001 0.000 0.284 344 L C 0.352 177.257 176.870 0.059 0.000 1.065 344 L CA -0.294 54.608 54.840 0.104 0.000 0.806 344 L CB 0.881 42.890 42.059 -0.083 0.000 1.175 344 L HN -0.077 nan 8.230 nan 0.000 0.431 345 I N 2.044 122.658 120.570 0.074 0.000 3.744 345 I HA 0.283 4.452 4.170 -0.001 0.000 0.240 345 I C -0.067 176.062 176.117 0.020 0.000 1.096 345 I CA -0.210 61.118 61.300 0.047 0.000 1.558 345 I CB 0.212 38.252 38.000 0.066 0.000 1.531 345 I HN 0.491 nan 8.210 nan 0.000 0.459 346 K N 1.535 121.954 120.400 0.031 0.000 2.482 346 K HA 0.463 4.782 4.320 -0.001 0.000 0.251 346 K C -2.863 173.739 176.600 0.003 0.000 0.936 346 K CA -2.052 54.236 56.287 0.003 0.000 0.791 346 K CB 2.348 34.853 32.500 0.008 0.000 1.213 346 K HN -0.196 nan 8.250 nan 0.000 0.428 347 P HA 0.449 nan 4.420 nan 0.000 0.292 347 P C -1.254 176.031 177.300 -0.025 0.000 1.300 347 P CA -0.811 62.267 63.100 -0.036 0.000 0.900 347 P CB 1.730 33.418 31.700 -0.020 0.000 1.139 348 V N 2.188 122.065 119.914 -0.062 0.000 2.709 348 V HA 0.355 4.474 4.120 -0.001 0.000 0.308 348 V C -0.222 175.870 176.094 -0.003 0.000 1.062 348 V CA -0.788 61.497 62.300 -0.024 0.000 0.901 348 V CB 2.458 34.263 31.823 -0.030 0.000 1.003 348 V HN 0.234 nan 8.190 nan 0.000 0.425 349 V N 5.674 125.610 119.914 0.037 0.000 2.435 349 V HA 0.524 4.643 4.120 -0.001 0.000 0.290 349 V C -0.169 175.962 176.094 0.063 0.000 1.030 349 V CA -0.436 61.905 62.300 0.069 0.000 0.881 349 V CB 1.704 33.544 31.823 0.028 0.000 0.983 349 V HN 0.647 nan 8.190 nan 0.000 0.445 350 I N 5.560 126.171 120.570 0.069 0.000 2.362 350 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 350 I C -0.593 175.570 176.117 0.077 0.000 0.994 350 I CA -0.497 60.840 61.300 0.062 0.000 1.158 350 I CB 1.688 39.711 38.000 0.039 0.000 1.315 350 I HN 0.400 nan 8.210 nan 0.000 0.451 351 L N 5.197 126.471 121.223 0.085 0.000 2.439 351 L HA 0.563 4.903 4.340 -0.001 0.000 0.259 351 L C 0.799 177.692 176.870 0.039 0.000 1.129 351 L CA 0.081 54.971 54.840 0.084 0.000 0.803 351 L CB 0.841 42.956 42.059 0.093 0.000 1.161 351 L HN 0.649 nan 8.230 nan 0.000 0.462 352 A N 0.000 122.831 122.820 0.019 0.000 2.254 352 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 352 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 352 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486