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 2x50_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRAYDLVVLG AGSGGLEAGW NAAVTHKKKV AVVDVQATHG PPLFAALGGT DATA SEQUENCE CVNVGCVPKK LMVTGAQYMD LIRESGGFGW EMDRESLCPN WKTLIAAKNK DATA SEQUENCE VVNSINESYK SMFADTEGLS FHMGFGALQD AHTVVVRKSE DPHSDVLETL DATA SEQUENCE DTEYILIATG SWPTRLGVPG DEFCITSNEA FYLEDAPKRM LCVGGGYIAV DATA SEQUENCE EFAGIFNGYK PCGGYVDLCY RGDLILRGFD TEVRKSLTKQ LGANGIRVRT DATA SEQUENCE NLNPTKITKN EDGSNHVHFN DGTEEDYDQV MLAIGRVPRS QALQLDKAGV DATA SEQUENCE RTGKNGAVQV DAYSKTSVDN IYAIGDVTNR VMLTPVAINE GAAFVETVFG DATA SEQUENCE GKPRATDHTK VACAVFSIPP IGTCGMTEEE AAKNYETVAV YASSFTPLMH DATA SEQUENCE NISGSKHKEF MIRIITNESN GEVLGVHMLG DSAPEIIQSV GICMKMGAKI DATA SEQUENCE SDFHSTIGVH PTSAEELCSM RTPAYFYESG KRVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 R N 0.393 120.873 120.500 -0.033 0.000 2.752 3 R HA 0.844 5.198 4.340 0.023 0.000 0.271 3 R C 0.970 177.229 176.300 -0.068 0.000 1.026 3 R CA -0.078 55.998 56.100 -0.041 0.000 0.901 3 R CB 0.574 30.860 30.300 -0.023 0.000 1.243 3 R HN 0.276 nan 8.270 nan 0.000 0.463 4 A N 0.547 123.297 122.820 -0.117 0.000 1.859 4 A HA -0.064 4.269 4.320 0.023 0.000 0.217 4 A C -0.010 177.286 177.584 -0.481 0.000 1.198 4 A CA 1.265 53.096 52.037 -0.342 0.000 0.629 4 A CB -0.715 18.035 19.000 -0.417 0.000 0.830 4 A HN 0.506 nan 8.150 nan 0.000 0.446 5 Y N -1.928 118.397 120.300 0.043 0.000 2.485 5 Y HA 0.447 5.011 4.550 0.024 0.000 0.345 5 Y C 0.456 176.411 175.900 0.092 0.000 0.998 5 Y CA -0.890 57.246 58.100 0.061 0.000 1.059 5 Y CB 1.406 39.903 38.460 0.062 0.000 1.234 5 Y HN 0.130 nan 8.280 nan 0.000 0.461 6 D N 0.665 121.216 120.400 0.253 0.000 2.194 6 D HA 0.067 4.721 4.640 0.023 0.000 0.204 6 D C -0.472 176.063 176.300 0.392 0.000 0.964 6 D CA 1.212 55.364 54.000 0.254 0.000 0.846 6 D CB 0.596 41.435 40.800 0.065 0.000 0.962 6 D HN 0.232 nan 8.370 nan 0.000 0.490 7 L N 0.507 121.916 121.223 0.310 0.000 2.493 7 L HA 0.404 4.757 4.340 0.023 0.000 0.265 7 L C -1.716 175.269 176.870 0.191 0.000 0.954 7 L CA -0.727 54.316 54.840 0.339 0.000 0.844 7 L CB 2.381 44.645 42.059 0.341 0.000 1.302 7 L HN -0.338 nan 8.230 nan 0.000 0.405 8 V N 4.951 124.956 119.914 0.151 0.000 2.378 8 V HA 0.358 4.491 4.120 0.023 0.000 0.288 8 V C -0.210 175.918 176.094 0.057 0.000 1.016 8 V CA -0.547 61.767 62.300 0.023 0.000 0.840 8 V CB 1.980 33.773 31.823 -0.050 0.000 0.994 8 V HN 0.429 nan 8.190 nan 0.000 0.431 9 V N 6.911 126.858 119.914 0.055 0.000 2.364 9 V HA 0.357 4.490 4.120 0.023 0.000 0.272 9 V C -0.080 176.030 176.094 0.027 0.000 1.036 9 V CA -0.512 61.818 62.300 0.049 0.000 0.880 9 V CB 1.332 33.205 31.823 0.084 0.000 0.991 9 V HN 0.632 nan 8.190 nan 0.000 0.460 10 L N 5.434 126.662 121.223 0.009 0.000 2.334 10 L HA 0.701 5.054 4.340 0.023 0.000 0.286 10 L C 0.803 177.680 176.870 0.012 0.000 1.108 10 L CA 0.681 55.522 54.840 0.002 0.000 0.875 10 L CB 0.397 42.457 42.059 0.000 0.000 1.246 10 L HN 0.943 nan 8.230 nan 0.000 0.439 11 G N 2.493 111.305 108.800 0.020 0.000 3.393 11 G HA2 0.204 4.178 3.960 0.023 0.000 0.676 11 G HA3 0.204 4.178 3.960 0.023 0.000 0.676 11 G C -0.258 174.669 174.900 0.045 0.000 1.224 11 G CA -0.561 44.556 45.100 0.028 0.000 1.109 11 G HN 0.715 nan 8.290 nan 0.000 0.519 12 A N 1.740 124.589 122.820 0.048 0.000 3.197 12 A HA 0.727 5.061 4.320 0.023 0.000 0.263 12 A C 1.394 178.953 177.584 -0.042 0.000 1.524 12 A CA 1.116 53.173 52.037 0.034 0.000 1.176 12 A CB -0.374 18.651 19.000 0.041 0.000 1.096 12 A HN 1.958 nan 8.150 nan 0.000 0.655 13 G N -0.678 108.115 108.800 -0.012 0.000 2.543 13 G HA2 0.371 4.344 3.960 0.023 0.000 0.267 13 G HA3 0.371 4.344 3.960 0.023 0.000 0.267 13 G C 1.079 175.964 174.900 -0.025 0.000 1.406 13 G CA 0.420 45.510 45.100 -0.016 0.000 1.048 13 G HN 0.302 nan 8.290 nan 0.000 0.548 14 S N -0.421 115.278 115.700 -0.001 0.000 2.359 14 S HA -0.112 4.372 4.470 0.023 0.000 0.224 14 S C 2.408 177.024 174.600 0.025 0.000 1.035 14 S CA 1.655 59.862 58.200 0.011 0.000 1.018 14 S CB -0.538 62.674 63.200 0.019 0.000 0.876 14 S HN 0.765 nan 8.310 nan 0.000 0.448 15 G N 0.860 109.678 108.800 0.030 0.000 2.411 15 G HA2 0.136 4.110 3.960 0.023 0.000 0.213 15 G HA3 0.136 4.110 3.960 0.023 0.000 0.213 15 G C 1.445 176.373 174.900 0.047 0.000 1.166 15 G CA 0.676 45.801 45.100 0.042 0.000 0.802 15 G HN 0.545 nan 8.290 nan 0.000 0.533 16 G N 1.123 109.942 108.800 0.032 0.000 2.491 16 G HA2 -0.187 3.787 3.960 0.023 0.000 0.218 16 G HA3 -0.187 3.787 3.960 0.023 0.000 0.218 16 G C 1.650 176.601 174.900 0.085 0.000 1.180 16 G CA 0.900 46.026 45.100 0.044 0.000 0.774 16 G HN 0.295 nan 8.290 nan 0.000 0.562 17 L N 0.667 121.926 121.223 0.060 0.000 2.201 17 L HA 0.088 4.441 4.340 0.023 0.000 0.212 17 L C 2.539 179.486 176.870 0.129 0.000 1.105 17 L CA 1.569 56.452 54.840 0.072 0.000 0.775 17 L CB -0.612 41.414 42.059 -0.055 0.000 0.913 17 L HN 0.342 nan 8.230 nan 0.000 0.440 18 E N -0.186 120.084 120.200 0.117 0.000 2.047 18 E HA -0.147 4.217 4.350 0.023 0.000 0.191 18 E C 2.237 178.975 176.600 0.230 0.000 0.987 18 E CA 1.466 57.959 56.400 0.156 0.000 0.799 18 E CB -0.149 29.621 29.700 0.117 0.000 0.752 18 E HN 0.339 nan 8.360 nan 0.000 0.449 19 A N 0.268 123.221 122.820 0.222 0.000 1.930 19 A HA 0.006 4.339 4.320 0.023 0.000 0.217 19 A C 2.412 180.171 177.584 0.291 0.000 1.175 19 A CA 1.715 53.938 52.037 0.310 0.000 0.627 19 A CB -1.321 17.868 19.000 0.315 0.000 0.815 19 A HN 0.414 nan 8.150 nan 0.000 0.443 20 G N -1.013 107.929 108.800 0.237 0.000 2.511 20 G HA2 -0.304 3.669 3.960 0.023 0.000 0.216 20 G HA3 -0.304 3.669 3.960 0.023 0.000 0.216 20 G C 1.523 176.532 174.900 0.180 0.000 1.218 20 G CA 0.994 46.218 45.100 0.207 0.000 0.788 20 G HN 0.663 nan 8.290 nan 0.000 0.560 21 W N 1.946 123.254 121.300 0.013 0.000 2.318 21 W HA -0.165 4.509 4.660 0.023 0.000 0.313 21 W C 2.087 178.616 176.519 0.017 0.000 1.221 21 W CA 1.727 59.060 57.345 -0.021 0.000 1.266 21 W CB -0.398 29.045 29.460 -0.028 0.000 1.150 21 W HN 0.171 nan 8.180 nan 0.000 0.496 22 N N 0.888 119.730 118.700 0.237 0.000 2.084 22 N HA -0.153 4.601 4.740 0.023 0.000 0.190 22 N C 1.988 177.561 175.510 0.106 0.000 1.030 22 N CA 2.580 55.727 53.050 0.163 0.000 0.849 22 N CB -1.231 37.415 38.487 0.264 0.000 1.012 22 N HN 0.187 nan 8.380 nan 0.000 0.423 23 A N 0.652 123.535 122.820 0.105 0.000 1.933 23 A HA 0.032 4.366 4.320 0.023 0.000 0.218 23 A C 2.291 179.801 177.584 -0.124 0.000 1.175 23 A CA 2.001 54.020 52.037 -0.030 0.000 0.628 23 A CB -0.754 18.132 19.000 -0.190 0.000 0.814 23 A HN 0.339 nan 8.150 nan 0.000 0.444 24 A N -1.009 121.723 122.820 -0.147 0.000 1.898 24 A HA 0.179 4.512 4.320 0.023 0.000 0.214 24 A C 2.179 179.589 177.584 -0.289 0.000 1.183 24 A CA 1.630 53.549 52.037 -0.196 0.000 0.622 24 A CB -0.535 18.362 19.000 -0.172 0.000 0.824 24 A HN 0.333 nan 8.150 nan 0.000 0.444 25 V N -0.114 119.525 119.914 -0.458 0.000 2.341 25 V HA -0.101 4.032 4.120 0.023 0.000 0.240 25 V C 2.534 178.420 176.094 -0.347 0.000 1.035 25 V CA 2.053 64.029 62.300 -0.540 0.000 1.033 25 V CB -1.031 30.176 31.823 -1.027 0.000 0.678 25 V HN 0.685 nan 8.190 nan 0.000 0.464 26 T N -2.639 111.720 114.554 -0.325 0.000 3.148 26 T HA 0.026 4.389 4.350 0.023 0.000 0.253 26 T C 0.911 175.226 174.700 -0.642 0.000 1.134 26 T CA 0.961 62.828 62.100 -0.389 0.000 1.051 26 T CB -0.310 68.346 68.868 -0.354 0.000 0.959 26 T HN 0.681 nan 8.240 nan 0.000 0.525 27 H N 0.121 119.114 119.070 -0.128 0.000 3.787 27 H HA 0.368 4.937 4.556 0.022 0.000 0.262 27 H C -0.178 175.072 175.328 -0.131 0.000 1.181 27 H CA -0.896 55.087 56.048 -0.108 0.000 1.159 27 H CB 0.542 30.243 29.762 -0.102 0.000 1.563 27 H HN 0.159 nan 8.280 nan 0.000 0.699 28 K N 1.306 121.660 120.400 -0.075 0.000 3.419 28 K HA -0.196 4.137 4.320 0.023 0.000 0.272 28 K C -0.841 175.708 176.600 -0.085 0.000 0.973 28 K CA 0.347 56.581 56.287 -0.088 0.000 0.749 28 K CB -0.883 31.576 32.500 -0.068 0.000 1.403 28 K HN 0.083 nan 8.250 nan 0.000 0.456 29 K N 1.082 121.401 120.400 -0.135 0.000 2.156 29 K HA 0.307 4.640 4.320 0.023 0.000 0.250 29 K C -0.425 176.126 176.600 -0.082 0.000 0.955 29 K CA -0.815 55.369 56.287 -0.171 0.000 0.855 29 K CB 0.969 33.206 32.500 -0.439 0.000 1.101 29 K HN -0.016 nan 8.250 nan 0.000 0.434 30 K N 1.104 121.497 120.400 -0.012 0.000 2.278 30 K HA 0.228 4.562 4.320 0.023 0.000 0.289 30 K C -0.901 175.822 176.600 0.205 0.000 1.080 30 K CA -0.199 56.153 56.287 0.107 0.000 0.934 30 K CB 0.416 32.974 32.500 0.098 0.000 1.093 30 K HN 0.158 nan 8.250 nan 0.000 0.459 31 V N 2.374 122.403 119.914 0.192 0.000 2.417 31 V HA 0.625 4.759 4.120 0.023 0.000 0.291 31 V C -0.266 175.944 176.094 0.193 0.000 1.024 31 V CA -1.094 61.307 62.300 0.169 0.000 0.861 31 V CB 1.618 33.504 31.823 0.106 0.000 0.985 31 V HN 0.765 nan 8.190 nan 0.000 0.436 32 A N 4.764 127.596 122.820 0.019 0.000 2.318 32 A HA 0.857 5.191 4.320 0.023 0.000 0.324 32 A C -0.771 176.861 177.584 0.079 0.000 1.170 32 A CA -0.518 51.475 52.037 -0.072 0.000 0.810 32 A CB 1.374 19.875 19.000 -0.832 0.000 1.198 32 A HN 0.676 nan 8.150 nan 0.000 0.484 33 V N 3.174 123.226 119.914 0.229 0.000 2.448 33 V HA 0.466 4.600 4.120 0.023 0.000 0.295 33 V C -0.329 175.825 176.094 0.099 0.000 1.025 33 V CA -0.542 61.882 62.300 0.206 0.000 0.859 33 V CB 1.531 33.602 31.823 0.413 0.000 0.988 33 V HN 0.644 nan 8.190 nan 0.000 0.431 34 V N 3.939 123.871 119.914 0.031 0.000 2.459 34 V HA 0.642 4.776 4.120 0.023 0.000 0.295 34 V C -0.396 175.682 176.094 -0.027 0.000 1.029 34 V CA -0.290 61.968 62.300 -0.069 0.000 0.874 34 V CB 1.666 33.433 31.823 -0.093 0.000 0.985 34 V HN 0.956 nan 8.190 nan 0.000 0.438 35 D N 2.119 122.483 120.400 -0.061 0.000 2.599 35 D HA 0.345 4.999 4.640 0.023 0.000 0.252 35 D C 0.529 176.744 176.300 -0.140 0.000 1.232 35 D CA -0.461 53.536 54.000 -0.006 0.000 0.819 35 D CB 3.083 43.998 40.800 0.190 0.000 1.401 35 D HN 0.160 nan 8.370 nan 0.000 0.429 36 V N 0.593 120.364 119.914 -0.239 0.000 2.358 36 V HA -0.121 4.012 4.120 0.023 0.000 0.246 36 V C 0.867 176.855 176.094 -0.177 0.000 1.047 36 V CA 1.681 63.717 62.300 -0.440 0.000 1.035 36 V CB -0.497 31.021 31.823 -0.510 0.000 0.658 36 V HN 0.590 nan 8.190 nan 0.000 0.452 37 Q N -2.588 117.209 119.800 -0.006 0.000 2.685 37 Q HA 0.722 5.075 4.340 0.023 0.000 0.301 37 Q C -0.020 176.041 176.000 0.101 0.000 0.924 37 Q CA -0.093 55.748 55.803 0.063 0.000 0.755 37 Q CB 1.693 30.427 28.738 -0.006 0.000 1.470 37 Q HN -0.100 nan 8.270 nan 0.000 0.434 38 A N 0.196 123.043 122.820 0.044 0.000 1.973 38 A HA 0.249 4.583 4.320 0.023 0.000 0.210 38 A C 0.767 178.315 177.584 -0.060 0.000 1.200 38 A CA 1.441 53.421 52.037 -0.096 0.000 0.707 38 A CB 0.093 19.048 19.000 -0.074 0.000 0.862 38 A HN 0.777 nan 8.150 nan 0.000 0.461 39 T N -1.562 112.976 114.554 -0.027 0.000 2.887 39 T HA 0.521 4.885 4.350 0.023 0.000 0.288 39 T C -0.151 174.535 174.700 -0.022 0.000 1.021 39 T CA -0.276 61.821 62.100 -0.006 0.000 1.000 39 T CB 0.825 69.661 68.868 -0.053 0.000 1.034 39 T HN 0.565 nan 8.240 nan 0.000 0.467 40 H N 0.045 119.135 119.070 0.033 0.000 2.998 40 H HA 0.519 5.087 4.556 0.020 0.000 0.353 40 H C 0.406 175.740 175.328 0.010 0.000 1.099 40 H CA 0.174 56.268 56.048 0.078 0.000 1.393 40 H CB -0.027 29.826 29.762 0.152 0.000 1.343 40 H HN 1.179 nan 8.280 nan 0.000 0.609 41 G N 2.356 111.096 108.800 -0.100 0.000 2.405 41 G HA2 0.172 4.146 3.960 0.023 0.000 0.303 41 G HA3 0.172 4.146 3.960 0.023 0.000 0.303 41 G C -2.615 171.948 174.900 -0.561 0.000 1.644 41 G CA -0.838 43.999 45.100 -0.438 0.000 0.899 41 G HN 0.450 nan 8.290 nan 0.000 0.667 42 P HA -0.122 nan 4.420 nan 0.000 0.214 42 P C -1.142 175.550 177.300 -1.014 0.000 1.172 42 P CA 2.110 64.654 63.100 -0.928 0.000 0.925 42 P CB -0.414 30.987 31.700 -0.498 0.000 0.793 43 P HA -0.128 nan 4.420 nan 0.000 0.217 43 P C -0.098 177.030 177.300 -0.286 0.000 1.162 43 P CA 1.582 64.491 63.100 -0.318 0.000 0.901 43 P CB -0.389 31.209 31.700 -0.170 0.000 0.793 44 L N -3.612 117.480 121.223 -0.217 0.000 2.377 44 L HA 0.376 4.729 4.340 0.023 0.000 0.270 44 L C 0.744 177.638 176.870 0.041 0.000 0.991 44 L CA -0.310 54.540 54.840 0.017 0.000 0.851 44 L CB 0.397 42.529 42.059 0.122 0.000 1.218 44 L HN -0.210 nan 8.230 nan 0.000 0.420 45 F N 1.158 121.280 119.950 0.285 0.000 2.051 45 F HA -0.024 4.485 4.527 -0.030 0.000 0.296 45 F C 1.944 177.880 175.800 0.227 0.000 1.122 45 F CA 1.315 59.468 58.000 0.255 0.000 1.201 45 F CB -0.186 38.986 39.000 0.287 0.000 0.978 45 F HN 0.595 nan 8.300 nan 0.000 0.472 46 A N -0.034 123.049 122.820 0.439 0.000 2.406 46 A HA 0.588 4.922 4.320 0.023 0.000 0.243 46 A C 0.296 177.979 177.584 0.165 0.000 1.082 46 A CA 0.296 52.497 52.037 0.274 0.000 0.786 46 A CB -0.180 18.985 19.000 0.276 0.000 1.029 46 A HN 0.437 nan 8.150 nan 0.000 0.495 47 A N -0.024 122.860 122.820 0.107 0.000 3.065 47 A HA 0.628 4.962 4.320 0.023 0.000 0.293 47 A C -0.806 176.771 177.584 -0.010 0.000 1.213 47 A CA -0.587 51.479 52.037 0.048 0.000 0.667 47 A CB -0.169 18.865 19.000 0.057 0.000 1.412 47 A HN 1.472 nan 8.150 nan 0.000 0.601 48 L N 1.151 122.327 121.223 -0.079 0.000 2.597 48 L HA 0.450 4.804 4.340 0.023 0.000 0.271 48 L C 1.163 177.903 176.870 -0.217 0.000 1.157 48 L CA 2.353 57.071 54.840 -0.205 0.000 0.928 48 L CB -0.147 41.708 42.059 -0.341 0.000 1.216 48 L HN 1.698 nan 8.230 nan 0.000 0.481 49 G N 1.983 110.583 108.800 -0.333 0.000 2.229 49 G HA2 0.155 4.128 3.960 0.023 0.000 0.189 49 G HA3 0.155 4.128 3.960 0.023 0.000 0.189 49 G C 0.800 175.634 174.900 -0.109 0.000 1.000 49 G CA -0.102 44.811 45.100 -0.312 0.000 0.663 49 G HN 1.697 nan 8.290 nan 0.000 0.493 50 G N -1.136 107.629 108.800 -0.058 0.000 2.741 50 G HA2 0.060 4.033 3.960 0.023 0.000 0.222 50 G HA3 0.060 4.033 3.960 0.023 0.000 0.222 50 G C 0.845 175.768 174.900 0.040 0.000 1.364 50 G CA 0.689 45.793 45.100 0.007 0.000 0.866 50 G HN 1.186 nan 8.290 nan 0.000 0.555 51 T N 0.143 114.736 114.554 0.064 0.000 2.708 51 T HA -0.237 4.127 4.350 0.023 0.000 0.266 51 T C 2.755 177.463 174.700 0.014 0.000 1.037 51 T CA 3.543 65.682 62.100 0.065 0.000 1.146 51 T CB -0.869 68.047 68.868 0.081 0.000 0.865 51 T HN 1.688 nan 8.240 nan 0.000 0.435 52 C N 1.435 120.741 119.300 0.010 0.000 2.403 52 C HA -0.043 4.431 4.460 0.023 0.000 0.277 52 C C 2.584 177.547 174.990 -0.043 0.000 1.248 52 C CA 0.448 59.460 59.018 -0.010 0.000 1.762 52 C CB -1.414 26.327 27.740 0.002 0.000 2.014 52 C HN 0.336 nan 8.230 nan 0.000 0.486 53 V N 1.960 121.857 119.914 -0.028 0.000 2.446 53 V HA -0.087 4.046 4.120 0.023 0.000 0.244 53 V C 2.571 178.607 176.094 -0.096 0.000 1.039 53 V CA 2.290 64.570 62.300 -0.033 0.000 1.045 53 V CB -0.669 31.185 31.823 0.052 0.000 0.681 53 V HN 0.624 nan 8.190 nan 0.000 0.459 54 N N 0.552 119.210 118.700 -0.070 0.000 2.278 54 N HA -0.019 4.735 4.740 0.023 0.000 0.181 54 N C 1.064 176.427 175.510 -0.244 0.000 1.023 54 N CA 1.780 54.786 53.050 -0.074 0.000 0.862 54 N CB 0.596 39.135 38.487 0.086 0.000 1.003 54 N HN 0.507 nan 8.380 nan 0.000 0.431 55 V N -2.493 117.288 119.914 -0.221 0.000 2.841 55 V HA 0.661 4.794 4.120 0.023 0.000 0.363 55 V C 0.349 176.341 176.094 -0.169 0.000 1.330 55 V CA -0.520 61.535 62.300 -0.408 0.000 1.207 55 V CB 0.517 32.358 31.823 0.030 0.000 1.318 55 V HN 0.161 nan 8.190 nan 0.000 0.603 56 G N -0.206 108.478 108.800 -0.193 0.000 3.310 56 G HA2 0.272 4.245 3.960 0.023 0.000 0.174 56 G HA3 0.272 4.245 3.960 0.023 0.000 0.174 56 G C 0.898 175.788 174.900 -0.017 0.000 1.097 56 G CA 0.541 45.644 45.100 0.005 0.000 0.795 56 G HN 0.296 nan 8.290 nan 0.000 0.670 57 C N 0.004 119.287 119.300 -0.028 0.000 2.376 57 C HA -0.053 4.420 4.460 0.023 0.000 0.275 57 C C 2.854 177.755 174.990 -0.147 0.000 1.200 57 C CA 0.976 59.949 59.018 -0.075 0.000 1.756 57 C CB -1.584 26.119 27.740 -0.063 0.000 2.050 57 C HN 0.284 nan 8.230 nan 0.000 0.460 58 V N 3.231 123.056 119.914 -0.148 0.000 2.219 58 V HA -0.186 3.947 4.120 0.023 0.000 0.248 58 V C 0.396 176.361 176.094 -0.214 0.000 1.053 58 V CA 2.911 65.106 62.300 -0.175 0.000 1.009 58 V CB -2.125 29.608 31.823 -0.151 0.000 0.636 58 V HN 0.404 nan 8.190 nan 0.000 0.445 59 P HA -0.184 nan 4.420 nan 0.000 0.217 59 P C 1.632 178.864 177.300 -0.115 0.000 1.150 59 P CA 1.483 64.401 63.100 -0.303 0.000 0.832 59 P CB -0.147 31.152 31.700 -0.668 0.000 0.787 60 K N 1.310 121.703 120.400 -0.011 0.000 2.020 60 K HA -0.206 4.127 4.320 0.023 0.000 0.212 60 K C 2.130 178.599 176.600 -0.218 0.000 1.050 60 K CA 1.986 58.256 56.287 -0.028 0.000 0.929 60 K CB -0.632 31.890 32.500 0.037 0.000 0.714 60 K HN -0.109 nan 8.250 nan 0.000 0.443 61 K N 1.000 121.237 120.400 -0.272 0.000 2.057 61 K HA -0.045 4.289 4.320 0.023 0.000 0.207 61 K C 2.298 178.756 176.600 -0.237 0.000 1.049 61 K CA 1.228 57.304 56.287 -0.352 0.000 0.931 61 K CB -0.343 31.904 32.500 -0.422 0.000 0.714 61 K HN 0.214 nan 8.250 nan 0.000 0.440 62 L N -0.214 120.889 121.223 -0.200 0.000 2.042 62 L HA -0.198 4.156 4.340 0.023 0.000 0.210 62 L C 2.487 179.263 176.870 -0.157 0.000 1.076 62 L CA 1.565 56.309 54.840 -0.160 0.000 0.749 62 L CB -0.343 41.613 42.059 -0.171 0.000 0.893 62 L HN 0.273 nan 8.230 nan 0.000 0.432 63 M N -1.521 117.952 119.600 -0.212 0.000 2.288 63 M HA -0.120 4.373 4.480 0.023 0.000 0.266 63 M C 2.206 178.399 176.300 -0.178 0.000 1.072 63 M CA 0.934 56.073 55.300 -0.269 0.000 1.132 63 M CB -0.115 32.250 32.600 -0.392 0.000 1.386 63 M HN 0.023 nan 8.290 nan 0.000 0.432 64 V N 0.036 119.835 119.914 -0.192 0.000 2.427 64 V HA -0.212 3.922 4.120 0.023 0.000 0.248 64 V C 2.238 178.291 176.094 -0.067 0.000 1.051 64 V CA 2.105 64.329 62.300 -0.127 0.000 1.048 64 V CB -0.955 30.790 31.823 -0.132 0.000 0.666 64 V HN 0.491 nan 8.190 nan 0.000 0.456 65 T N 0.257 114.762 114.554 -0.082 0.000 2.821 65 T HA -0.088 4.275 4.350 0.023 0.000 0.267 65 T C 1.922 176.623 174.700 0.001 0.000 1.046 65 T CA 1.401 63.450 62.100 -0.085 0.000 1.139 65 T CB -0.527 68.300 68.868 -0.068 0.000 0.871 65 T HN 0.605 nan 8.240 nan 0.000 0.454 66 G N 1.192 110.087 108.800 0.158 0.000 2.402 66 G HA2 -0.015 3.959 3.960 0.023 0.000 0.216 66 G HA3 -0.015 3.959 3.960 0.023 0.000 0.216 66 G C 1.833 176.976 174.900 0.405 0.000 1.162 66 G CA 0.774 46.123 45.100 0.415 0.000 0.777 66 G HN 0.570 nan 8.290 nan 0.000 0.539 67 A N 0.231 123.245 122.820 0.324 0.000 1.972 67 A HA -0.047 4.286 4.320 0.023 0.000 0.219 67 A C 2.254 179.862 177.584 0.039 0.000 1.169 67 A CA 1.764 53.905 52.037 0.173 0.000 0.635 67 A CB -0.391 18.710 19.000 0.168 0.000 0.810 67 A HN 0.438 nan 8.150 nan 0.000 0.446 68 Q N -1.770 118.009 119.800 -0.034 0.000 2.364 68 Q HA -0.181 4.173 4.340 0.023 0.000 0.209 68 Q C 1.337 177.240 176.000 -0.163 0.000 0.977 68 Q CA 1.220 56.948 55.803 -0.125 0.000 0.885 68 Q CB -0.247 28.365 28.738 -0.210 0.000 0.941 68 Q HN 0.864 nan 8.270 nan 0.000 0.464 69 Y N -0.344 119.937 120.300 -0.030 0.000 2.439 69 Y HA -0.167 4.396 4.550 0.021 0.000 0.292 69 Y C 2.108 177.975 175.900 -0.055 0.000 1.130 69 Y CA 0.859 58.928 58.100 -0.051 0.000 1.254 69 Y CB -0.182 38.239 38.460 -0.063 0.000 1.000 69 Y HN 0.184 nan 8.280 nan 0.000 0.554 70 M N -0.028 119.610 119.600 0.064 0.000 2.065 70 M HA -0.263 4.230 4.480 0.023 0.000 0.259 70 M C 1.361 177.686 176.300 0.042 0.000 1.069 70 M CA 2.100 57.415 55.300 0.024 0.000 1.110 70 M CB -0.131 32.464 32.600 -0.008 0.000 1.328 70 M HN 0.135 nan 8.290 nan 0.000 0.405 71 D N 0.572 120.996 120.400 0.040 0.000 2.084 71 D HA -0.144 4.510 4.640 0.023 0.000 0.194 71 D C 2.048 178.387 176.300 0.065 0.000 0.990 71 D CA 1.409 55.445 54.000 0.060 0.000 0.826 71 D CB -0.580 40.253 40.800 0.055 0.000 0.971 71 D HN 0.396 nan 8.370 nan 0.000 0.453 72 L N 0.370 121.613 121.223 0.034 0.000 2.083 72 L HA -0.138 4.216 4.340 0.023 0.000 0.209 72 L C 2.506 179.403 176.870 0.046 0.000 1.083 72 L CA 0.674 55.529 54.840 0.024 0.000 0.752 72 L CB -0.269 41.775 42.059 -0.024 0.000 0.899 72 L HN 0.024 nan 8.230 nan 0.000 0.433 73 I N -0.800 119.810 120.570 0.067 0.000 2.202 73 I HA -0.274 3.910 4.170 0.023 0.000 0.242 73 I C 2.849 179.012 176.117 0.076 0.000 1.091 73 I CA 1.073 62.405 61.300 0.053 0.000 1.368 73 I CB -0.291 37.735 38.000 0.044 0.000 1.058 73 I HN 0.196 nan 8.210 nan 0.000 0.410 74 R N 1.161 121.709 120.500 0.081 0.000 2.073 74 R HA -0.207 4.146 4.340 0.023 0.000 0.234 74 R C 2.095 178.473 176.300 0.131 0.000 1.134 74 R CA 1.807 57.964 56.100 0.095 0.000 0.952 74 R CB -0.135 30.215 30.300 0.085 0.000 0.850 74 R HN 0.371 nan 8.270 nan 0.000 0.433 75 E N -0.071 120.217 120.200 0.147 0.000 2.265 75 E HA -0.144 4.220 4.350 0.023 0.000 0.196 75 E C 1.882 178.663 176.600 0.301 0.000 0.996 75 E CA 1.359 57.886 56.400 0.211 0.000 0.832 75 E CB 0.066 29.888 29.700 0.204 0.000 0.756 75 E HN 0.460 nan 8.360 nan 0.000 0.491 76 S N -0.013 115.828 115.700 0.235 0.000 2.423 76 S HA -0.084 4.399 4.470 0.023 0.000 0.231 76 S C 2.157 177.033 174.600 0.459 0.000 1.014 76 S CA 0.822 59.213 58.200 0.318 0.000 0.965 76 S CB -0.546 62.711 63.200 0.094 0.000 0.785 76 S HN 0.311 nan 8.310 nan 0.000 0.495 77 G N 1.936 110.916 108.800 0.299 0.000 2.529 77 G HA2 -0.087 3.887 3.960 0.023 0.000 0.219 77 G HA3 -0.087 3.887 3.960 0.023 0.000 0.219 77 G C 1.505 176.513 174.900 0.181 0.000 1.177 77 G CA 0.790 46.025 45.100 0.224 0.000 0.773 77 G HN 0.696 nan 8.290 nan 0.000 0.573 78 G N -0.022 108.860 108.800 0.137 0.000 2.462 78 G HA2 -0.120 3.853 3.960 0.023 0.000 0.220 78 G HA3 -0.120 3.853 3.960 0.023 0.000 0.220 78 G C 1.402 176.219 174.900 -0.139 0.000 1.121 78 G CA 0.597 45.673 45.100 -0.040 0.000 0.758 78 G HN 0.413 nan 8.290 nan 0.000 0.559 79 F N 0.146 120.173 119.950 0.130 0.000 2.765 79 F HA 0.353 4.894 4.527 0.022 0.000 0.302 79 F C 1.956 177.766 175.800 0.016 0.000 1.111 79 F CA 0.560 58.635 58.000 0.125 0.000 1.359 79 F CB 0.688 39.833 39.000 0.242 0.000 1.097 79 F HN 0.253 nan 8.300 nan 0.000 0.577 80 G N -1.193 107.680 108.800 0.123 0.000 2.154 80 G HA2 -0.250 3.723 3.960 0.023 0.000 0.186 80 G HA3 -0.250 3.723 3.960 0.023 0.000 0.186 80 G C -0.449 174.343 174.900 -0.179 0.000 1.000 80 G CA -0.845 44.206 45.100 -0.082 0.000 0.664 80 G HN 0.230 nan 8.290 nan 0.000 0.513 81 W N 1.994 123.351 121.300 0.094 0.000 2.367 81 W HA 0.643 5.317 4.660 0.023 0.000 0.329 81 W C 0.408 176.959 176.519 0.054 0.000 1.066 81 W CA -0.597 56.790 57.345 0.069 0.000 1.435 81 W CB 0.583 30.087 29.460 0.073 0.000 1.296 81 W HN 0.154 nan 8.180 nan 0.000 0.401 82 E N 4.829 125.144 120.200 0.192 0.000 2.191 82 E HA 0.684 5.047 4.350 0.023 0.000 0.278 82 E C 0.239 176.916 176.600 0.128 0.000 0.972 82 E CA -0.670 55.806 56.400 0.125 0.000 0.804 82 E CB 1.261 30.996 29.700 0.058 0.000 1.110 82 E HN 0.448 nan 8.360 nan 0.000 0.394 83 M N -0.431 119.230 119.600 0.102 0.000 3.147 83 M HA 0.304 4.797 4.480 0.023 0.000 0.276 83 M C -1.774 174.562 176.300 0.060 0.000 1.211 83 M CA -1.247 54.102 55.300 0.082 0.000 0.820 83 M CB 1.276 33.931 32.600 0.091 0.000 1.621 83 M HN 0.278 nan 8.290 nan 0.000 0.507 84 D N 1.419 121.847 120.400 0.047 0.000 2.382 84 D HA 0.134 4.788 4.640 0.023 0.000 0.259 84 D C 0.018 176.340 176.300 0.037 0.000 1.224 84 D CA 0.064 54.086 54.000 0.037 0.000 0.894 84 D CB 1.678 42.496 40.800 0.030 0.000 1.127 84 D HN 0.777 nan 8.370 nan 0.000 0.487 85 R N 1.704 122.226 120.500 0.037 0.000 2.287 85 R HA 0.023 4.377 4.340 0.023 0.000 0.197 85 R C 0.376 176.694 176.300 0.030 0.000 0.900 85 R CA -0.277 55.845 56.100 0.037 0.000 1.052 85 R CB 0.503 30.830 30.300 0.045 0.000 1.117 85 R HN 0.536 nan 8.270 nan 0.000 0.568 86 E N 0.278 120.494 120.200 0.027 0.000 2.360 86 E HA 0.033 4.397 4.350 0.023 0.000 0.269 86 E C -0.349 176.264 176.600 0.022 0.000 1.022 86 E CA 0.445 56.859 56.400 0.024 0.000 0.887 86 E CB 0.675 30.388 29.700 0.022 0.000 0.990 86 E HN 0.220 nan 8.360 nan 0.000 0.426 87 S N 1.422 117.135 115.700 0.022 0.000 3.270 87 S HA -0.252 4.231 4.470 0.023 0.000 0.293 87 S C 0.102 174.714 174.600 0.021 0.000 1.278 87 S CA 0.581 58.794 58.200 0.022 0.000 1.038 87 S CB -1.421 61.793 63.200 0.022 0.000 1.218 87 S HN 0.591 nan 8.310 nan 0.000 0.659 88 L N 2.537 123.771 121.223 0.019 0.000 2.485 88 L HA 0.372 4.725 4.340 0.023 0.000 0.279 88 L C 0.032 176.905 176.870 0.005 0.000 1.124 88 L CA 0.328 55.175 54.840 0.013 0.000 0.888 88 L CB -0.101 41.965 42.059 0.012 0.000 1.217 88 L HN 0.482 nan 8.230 nan 0.000 0.464 89 C N 5.363 124.667 119.300 0.008 0.000 2.561 89 C HA 0.679 5.153 4.460 0.023 0.000 0.319 89 C C -1.806 173.184 174.990 -0.001 0.000 1.198 89 C CA -1.028 57.992 59.018 0.003 0.000 1.665 89 C CB 1.421 29.178 27.740 0.029 0.000 2.258 89 C HN 0.736 nan 8.230 nan 0.000 0.493 90 P HA 0.218 nan 4.420 nan 0.000 0.278 90 P C -1.096 176.290 177.300 0.144 0.000 1.258 90 P CA -0.296 62.784 63.100 -0.034 0.000 0.811 90 P CB 0.557 32.049 31.700 -0.347 0.000 1.063 91 N N 1.209 120.022 118.700 0.188 0.000 2.437 91 N HA -0.001 4.752 4.740 0.023 0.000 0.243 91 N C 0.855 176.584 175.510 0.365 0.000 1.041 91 N CA -0.431 52.761 53.050 0.237 0.000 0.940 91 N CB -0.009 38.561 38.487 0.138 0.000 1.133 91 N HN 0.580 nan 8.380 nan 0.000 0.506 92 W N 5.358 126.793 121.300 0.226 0.000 2.388 92 W HA -0.066 4.604 4.660 0.016 0.000 0.294 92 W C 0.709 177.263 176.519 0.059 0.000 1.212 92 W CA 0.921 58.358 57.345 0.153 0.000 1.271 92 W CB 0.306 29.855 29.460 0.149 0.000 1.126 92 W HN 0.528 nan 8.180 nan 0.000 0.535 93 K N -0.214 120.329 120.400 0.238 0.000 2.097 93 K HA -0.140 4.193 4.320 0.023 0.000 0.205 93 K C 1.933 178.533 176.600 -0.000 0.000 1.050 93 K CA 2.158 58.519 56.287 0.123 0.000 0.938 93 K CB -0.699 31.904 32.500 0.172 0.000 0.718 93 K HN 0.169 nan 8.250 nan 0.000 0.442 94 T N -0.662 113.900 114.554 0.014 0.000 3.113 94 T HA 0.017 4.380 4.350 0.023 0.000 0.256 94 T C 1.771 176.423 174.700 -0.079 0.000 1.131 94 T CA 0.136 62.226 62.100 -0.017 0.000 1.074 94 T CB 0.021 68.898 68.868 0.014 0.000 0.944 94 T HN 0.029 nan 8.240 nan 0.000 0.516 95 L N 0.836 121.962 121.223 -0.162 0.000 2.049 95 L HA 0.223 4.577 4.340 0.023 0.000 0.203 95 L C 2.211 178.855 176.870 -0.377 0.000 1.074 95 L CA 1.282 55.946 54.840 -0.294 0.000 0.749 95 L CB -0.512 41.230 42.059 -0.529 0.000 0.907 95 L HN 0.085 nan 8.230 nan 0.000 0.439 96 I N 0.656 120.919 120.570 -0.511 0.000 2.264 96 I HA -0.281 3.903 4.170 0.023 0.000 0.248 96 I C 2.742 178.755 176.117 -0.173 0.000 1.111 96 I CA 1.458 62.525 61.300 -0.387 0.000 1.382 96 I CB -2.061 35.716 38.000 -0.373 0.000 1.060 96 I HN 0.405 nan 8.210 nan 0.000 0.418 97 A N 1.155 123.904 122.820 -0.118 0.000 1.873 97 A HA -0.186 4.148 4.320 0.023 0.000 0.218 97 A C 2.579 180.129 177.584 -0.057 0.000 1.193 97 A CA 2.539 54.549 52.037 -0.045 0.000 0.629 97 A CB -0.921 18.064 19.000 -0.025 0.000 0.826 97 A HN 0.432 nan 8.150 nan 0.000 0.447 98 A N -0.828 121.939 122.820 -0.089 0.000 1.929 98 A HA -0.095 4.239 4.320 0.023 0.000 0.216 98 A C 2.155 179.671 177.584 -0.115 0.000 1.176 98 A CA 1.832 53.817 52.037 -0.087 0.000 0.628 98 A CB -0.389 18.560 19.000 -0.086 0.000 0.816 98 A HN 0.423 nan 8.150 nan 0.000 0.444 99 K N 0.450 120.753 120.400 -0.163 0.000 2.026 99 K HA -0.188 4.146 4.320 0.023 0.000 0.208 99 K C 1.480 177.955 176.600 -0.209 0.000 1.048 99 K CA 1.789 57.954 56.287 -0.204 0.000 0.929 99 K CB -0.462 31.880 32.500 -0.264 0.000 0.713 99 K HN 0.429 nan 8.250 nan 0.000 0.439 100 N N 1.434 120.045 118.700 -0.149 0.000 2.166 100 N HA -0.161 4.592 4.740 0.023 0.000 0.186 100 N C 1.774 177.265 175.510 -0.032 0.000 1.019 100 N CA 0.979 53.972 53.050 -0.095 0.000 0.856 100 N CB -0.176 38.407 38.487 0.161 0.000 0.993 100 N HN 0.313 nan 8.380 nan 0.000 0.426 101 K N 0.815 121.200 120.400 -0.025 0.000 2.097 101 K HA -0.038 4.295 4.320 0.023 0.000 0.206 101 K C 1.771 178.346 176.600 -0.042 0.000 1.049 101 K CA 0.746 57.026 56.287 -0.011 0.000 0.933 101 K CB 0.150 32.638 32.500 -0.021 0.000 0.717 101 K HN -0.070 nan 8.250 nan 0.000 0.442 102 V N 0.406 120.268 119.914 -0.087 0.000 2.323 102 V HA -0.186 3.948 4.120 0.023 0.000 0.244 102 V C 2.244 178.268 176.094 -0.117 0.000 1.041 102 V CA 1.237 63.477 62.300 -0.101 0.000 1.025 102 V CB -0.015 31.737 31.823 -0.118 0.000 0.656 102 V HN 0.105 nan 8.190 nan 0.000 0.451 103 V N 0.753 120.555 119.914 -0.186 0.000 2.343 103 V HA -0.281 3.852 4.120 0.023 0.000 0.247 103 V C 2.282 178.332 176.094 -0.073 0.000 1.051 103 V CA 2.508 64.674 62.300 -0.223 0.000 1.036 103 V CB -0.996 30.531 31.823 -0.493 0.000 0.654 103 V HN 0.658 nan 8.190 nan 0.000 0.451 104 N N 0.549 119.257 118.700 0.014 0.000 2.188 104 N HA -0.163 4.590 4.740 0.023 0.000 0.184 104 N C 2.012 177.557 175.510 0.059 0.000 1.018 104 N CA 1.488 54.634 53.050 0.160 0.000 0.858 104 N CB -0.171 38.444 38.487 0.213 0.000 0.989 104 N HN 0.559 nan 8.380 nan 0.000 0.426 105 S N -0.168 115.536 115.700 0.005 0.000 2.383 105 S HA -0.084 4.400 4.470 0.023 0.000 0.227 105 S C 1.974 176.544 174.600 -0.050 0.000 1.026 105 S CA 0.832 59.018 58.200 -0.025 0.000 0.981 105 S CB -0.649 62.524 63.200 -0.045 0.000 0.818 105 S HN 0.383 nan 8.310 nan 0.000 0.472 106 I N 2.555 123.092 120.570 -0.055 0.000 2.252 106 I HA -0.156 4.027 4.170 0.023 0.000 0.245 106 I C 2.422 178.543 176.117 0.007 0.000 1.102 106 I CA 1.405 62.652 61.300 -0.089 0.000 1.385 106 I CB -0.760 37.202 38.000 -0.064 0.000 1.064 106 I HN 0.364 nan 8.210 nan 0.000 0.414 107 N N 0.538 119.292 118.700 0.090 0.000 2.104 107 N HA -0.254 4.500 4.740 0.023 0.000 0.190 107 N C 1.820 177.378 175.510 0.081 0.000 1.024 107 N CA 1.217 54.346 53.050 0.132 0.000 0.853 107 N CB -0.085 38.472 38.487 0.117 0.000 1.008 107 N HN 0.235 nan 8.380 nan 0.000 0.424 108 E N 0.474 120.694 120.200 0.033 0.000 2.106 108 E HA -0.053 4.311 4.350 0.023 0.000 0.192 108 E C 1.896 178.491 176.600 -0.008 0.000 0.984 108 E CA 0.678 57.084 56.400 0.011 0.000 0.806 108 E CB -0.211 29.489 29.700 0.001 0.000 0.750 108 E HN 0.095 nan 8.360 nan 0.000 0.458 109 S N -1.323 114.337 115.700 -0.067 0.000 2.382 109 S HA -0.140 4.344 4.470 0.023 0.000 0.228 109 S C 1.490 176.003 174.600 -0.145 0.000 1.027 109 S CA 0.876 58.986 58.200 -0.149 0.000 0.991 109 S CB -0.295 62.743 63.200 -0.270 0.000 0.823 109 S HN 0.370 nan 8.310 nan 0.000 0.469 110 Y N 1.549 121.830 120.300 -0.032 0.000 2.314 110 Y HA 0.164 4.728 4.550 0.022 0.000 0.293 110 Y C 2.330 178.277 175.900 0.078 0.000 1.129 110 Y CA 0.697 58.796 58.100 -0.002 0.000 1.201 110 Y CB -0.161 38.296 38.460 -0.006 0.000 0.999 110 Y HN 0.179 nan 8.280 nan 0.000 0.541 111 K N -0.212 120.288 120.400 0.167 0.000 2.057 111 K HA -0.135 4.198 4.320 0.023 0.000 0.206 111 K C 2.174 178.860 176.600 0.143 0.000 1.050 111 K CA 1.672 58.026 56.287 0.112 0.000 0.935 111 K CB -0.221 32.297 32.500 0.031 0.000 0.715 111 K HN 0.350 nan 8.250 nan 0.000 0.439 112 S N 0.778 116.534 115.700 0.093 0.000 2.461 112 S HA -0.094 4.390 4.470 0.023 0.000 0.228 112 S C 1.920 176.576 174.600 0.094 0.000 1.005 112 S CA 0.509 58.755 58.200 0.077 0.000 0.942 112 S CB -0.107 63.113 63.200 0.033 0.000 0.776 112 S HN 0.238 nan 8.310 nan 0.000 0.514 113 M N 0.301 119.960 119.600 0.100 0.000 2.099 113 M HA -0.003 4.490 4.480 0.023 0.000 0.262 113 M C 1.504 177.860 176.300 0.093 0.000 1.067 113 M CA 1.639 56.992 55.300 0.088 0.000 1.124 113 M CB -0.299 32.327 32.600 0.042 0.000 1.353 113 M HN 0.335 nan 8.290 nan 0.000 0.410 114 F N 0.531 120.558 119.950 0.129 0.000 2.186 114 F HA -0.059 4.482 4.527 0.023 0.000 0.299 114 F C 2.578 178.430 175.800 0.087 0.000 1.090 114 F CA 1.518 59.588 58.000 0.116 0.000 1.307 114 F CB -0.653 38.406 39.000 0.097 0.000 1.019 114 F HN 0.250 nan 8.300 nan 0.000 0.489 115 A N -0.966 122.003 122.820 0.248 0.000 2.119 115 A HA -0.079 4.255 4.320 0.023 0.000 0.216 115 A C 1.564 179.213 177.584 0.108 0.000 1.152 115 A CA 1.671 53.800 52.037 0.154 0.000 0.708 115 A CB -0.375 18.694 19.000 0.116 0.000 0.805 115 A HN 0.250 nan 8.150 nan 0.000 0.460 116 D N -1.280 119.182 120.400 0.102 0.000 2.422 116 D HA 0.074 4.727 4.640 0.023 0.000 0.218 116 D C 0.009 176.341 176.300 0.052 0.000 1.047 116 D CA 0.668 54.710 54.000 0.071 0.000 0.885 116 D CB 0.021 40.861 40.800 0.068 0.000 1.035 116 D HN 0.162 nan 8.370 nan 0.000 0.502 117 T N 1.924 116.510 114.554 0.054 0.000 2.729 117 T HA 0.233 4.597 4.350 0.023 0.000 0.296 117 T C 0.155 174.850 174.700 -0.008 0.000 0.928 117 T CA -0.217 61.871 62.100 -0.020 0.000 1.045 117 T CB 1.254 70.076 68.868 -0.076 0.000 0.902 117 T HN -0.088 nan 8.240 nan 0.000 0.500 118 E N 1.480 121.661 120.200 -0.032 0.000 2.289 118 E HA 0.465 4.829 4.350 0.023 0.000 0.278 118 E C 1.221 177.808 176.600 -0.023 0.000 1.032 118 E CA 0.292 56.689 56.400 -0.006 0.000 0.854 118 E CB 0.872 30.565 29.700 -0.012 0.000 1.046 118 E HN 0.883 nan 8.360 nan 0.000 0.409 119 G N 3.028 111.847 108.800 0.031 0.000 2.349 119 G HA2 -0.250 3.724 3.960 0.023 0.000 0.213 119 G HA3 -0.250 3.724 3.960 0.023 0.000 0.213 119 G C 0.060 175.027 174.900 0.111 0.000 1.044 119 G CA -0.614 44.512 45.100 0.042 0.000 0.633 119 G HN 0.438 nan 8.290 nan 0.000 0.506 120 L N 2.593 123.878 121.223 0.103 0.000 2.290 120 L HA 0.591 4.944 4.340 0.023 0.000 0.284 120 L C 0.377 177.488 176.870 0.401 0.000 1.078 120 L CA 0.181 55.154 54.840 0.222 0.000 0.815 120 L CB 1.480 43.556 42.059 0.029 0.000 1.162 120 L HN 0.533 nan 8.230 nan 0.000 0.435 121 S N 3.094 119.070 115.700 0.461 0.000 2.571 121 S HA 0.479 4.963 4.470 0.023 0.000 0.284 121 S C -0.907 173.617 174.600 -0.127 0.000 1.128 121 S CA -0.775 57.553 58.200 0.213 0.000 0.970 121 S CB 1.635 64.917 63.200 0.136 0.000 1.039 121 S HN 0.358 nan 8.310 nan 0.000 0.485 122 F N 3.900 123.400 119.950 -0.750 0.000 2.408 122 F HA 0.510 5.050 4.527 0.020 0.000 0.344 122 F C -0.219 175.100 175.800 -0.801 0.000 1.112 122 F CA -0.487 56.902 58.000 -1.018 0.000 1.096 122 F CB 0.737 38.876 39.000 -1.435 0.000 1.129 122 F HN 0.718 nan 8.300 nan 0.000 0.486 123 H N 7.864 126.317 119.070 -1.029 0.000 2.887 123 H HA 0.218 4.787 4.556 0.022 0.000 0.300 123 H C -0.458 174.275 175.328 -0.991 0.000 1.038 123 H CA -0.645 54.916 56.048 -0.811 0.000 1.352 123 H CB 1.519 31.028 29.762 -0.423 0.000 1.473 123 H HN 0.699 nan 8.280 nan 0.000 0.503 124 M N 2.935 121.954 119.600 -0.968 0.000 2.219 124 M HA 0.378 4.872 4.480 0.023 0.000 0.353 124 M C 0.224 176.339 176.300 -0.309 0.000 1.304 124 M CA 0.844 55.760 55.300 -0.639 0.000 1.115 124 M CB 0.308 32.688 32.600 -0.367 0.000 1.664 124 M HN 0.909 nan 8.290 nan 0.000 0.459 125 G N 3.581 112.218 108.800 -0.272 0.000 2.369 125 G HA2 0.105 4.078 3.960 0.023 0.000 0.307 125 G HA3 0.105 4.078 3.960 0.023 0.000 0.307 125 G C -1.851 172.894 174.900 -0.259 0.000 1.327 125 G CA -1.101 43.890 45.100 -0.182 0.000 0.963 125 G HN 0.573 nan 8.290 nan 0.000 0.590 126 F N 1.923 121.832 119.950 -0.069 0.000 2.375 126 F HA 0.524 5.062 4.527 0.018 0.000 0.362 126 F C 1.336 177.095 175.800 -0.069 0.000 1.129 126 F CA 0.506 58.467 58.000 -0.065 0.000 1.154 126 F CB 1.534 40.493 39.000 -0.069 0.000 1.205 126 F HN 0.667 nan 8.300 nan 0.000 0.513 127 G N 2.220 111.050 108.800 0.051 0.000 2.432 127 G HA2 0.561 4.535 3.960 0.023 0.000 0.257 127 G HA3 0.561 4.535 3.960 0.023 0.000 0.257 127 G C -0.985 173.936 174.900 0.034 0.000 1.238 127 G CA -0.215 44.893 45.100 0.013 0.000 0.838 127 G HN 0.864 nan 8.290 nan 0.000 0.547 128 A N 1.919 124.744 122.820 0.008 0.000 2.549 128 A HA 0.673 5.007 4.320 0.023 0.000 0.297 128 A C -0.435 177.143 177.584 -0.010 0.000 1.061 128 A CA -0.697 51.338 52.037 -0.002 0.000 0.690 128 A CB 1.108 20.099 19.000 -0.014 0.000 1.287 128 A HN 0.699 nan 8.150 nan 0.000 0.402 129 L N 0.951 122.167 121.223 -0.010 0.000 2.417 129 L HA 0.334 4.688 4.340 0.023 0.000 0.268 129 L C 1.261 178.127 176.870 -0.008 0.000 1.158 129 L CA -0.024 54.812 54.840 -0.007 0.000 0.819 129 L CB 1.192 43.247 42.059 -0.006 0.000 1.112 129 L HN 1.048 nan 8.230 nan 0.000 0.458 130 Q N 0.569 120.369 119.800 0.000 0.000 2.580 130 Q HA 0.110 4.463 4.340 0.023 0.000 0.239 130 Q C -0.795 175.212 176.000 0.011 0.000 0.873 130 Q CA 0.650 56.456 55.803 0.004 0.000 0.951 130 Q CB 0.854 29.598 28.738 0.010 0.000 1.172 130 Q HN 0.880 nan 8.270 nan 0.000 0.616 131 D N -2.779 117.633 120.400 0.020 0.000 2.946 131 D HA 0.426 5.079 4.640 0.023 0.000 0.337 131 D C -0.215 176.093 176.300 0.013 0.000 1.332 131 D CA -0.165 53.850 54.000 0.025 0.000 0.935 131 D CB -0.086 40.743 40.800 0.047 0.000 1.440 131 D HN -0.021 nan 8.370 nan 0.000 0.540 132 A N -1.289 121.534 122.820 0.006 0.000 2.225 132 A HA -0.083 4.250 4.320 0.023 0.000 0.215 132 A C 0.910 178.301 177.584 -0.322 0.000 1.164 132 A CA 1.129 53.098 52.037 -0.113 0.000 0.710 132 A CB -0.754 18.188 19.000 -0.097 0.000 0.780 132 A HN 0.591 nan 8.150 nan 0.000 0.473 133 H N -2.247 116.832 119.070 0.015 0.000 3.680 133 H HA 0.120 4.689 4.556 0.023 0.000 0.260 133 H C -0.592 174.753 175.328 0.029 0.000 1.183 133 H CA 0.392 56.450 56.048 0.018 0.000 1.159 133 H CB 0.793 30.556 29.762 0.002 0.000 1.567 133 H HN 0.300 nan 8.280 nan 0.000 0.648 134 T N 2.413 117.031 114.554 0.107 0.000 2.786 134 T HA 0.410 4.773 4.350 0.023 0.000 0.283 134 T C -0.038 174.683 174.700 0.034 0.000 0.992 134 T CA -0.397 61.745 62.100 0.071 0.000 0.954 134 T CB 2.483 71.386 68.868 0.058 0.000 0.934 134 T HN -0.151 nan 8.240 nan 0.000 0.440 135 V N 4.197 124.123 119.914 0.019 0.000 2.384 135 V HA 0.436 4.570 4.120 0.023 0.000 0.287 135 V C -0.013 176.066 176.094 -0.025 0.000 1.020 135 V CA -0.782 61.512 62.300 -0.010 0.000 0.850 135 V CB 1.741 33.547 31.823 -0.028 0.000 0.987 135 V HN 0.679 nan 8.190 nan 0.000 0.436 136 V N 5.760 125.661 119.914 -0.021 0.000 2.427 136 V HA 0.403 4.536 4.120 0.023 0.000 0.286 136 V C -0.058 176.019 176.094 -0.028 0.000 1.034 136 V CA -0.485 61.801 62.300 -0.023 0.000 0.893 136 V CB 1.964 33.779 31.823 -0.013 0.000 0.982 136 V HN 0.618 nan 8.190 nan 0.000 0.452 137 V N 6.830 126.722 119.914 -0.037 0.000 2.328 137 V HA 0.482 4.616 4.120 0.023 0.000 0.278 137 V C 0.332 176.424 176.094 -0.003 0.000 1.021 137 V CA -0.611 61.670 62.300 -0.032 0.000 0.838 137 V CB 1.047 32.824 31.823 -0.076 0.000 0.999 137 V HN 0.809 nan 8.190 nan 0.000 0.447 138 R N 3.041 123.562 120.500 0.034 0.000 2.691 138 R HA 0.443 4.796 4.340 0.023 0.000 0.259 138 R C 0.943 177.301 176.300 0.097 0.000 1.048 138 R CA -0.874 55.254 56.100 0.046 0.000 1.086 138 R CB 1.532 31.848 30.300 0.025 0.000 1.166 138 R HN 0.728 nan 8.270 nan 0.000 0.526 139 K N -0.560 119.887 120.400 0.078 0.000 2.418 139 K HA 0.089 4.422 4.320 0.023 0.000 0.195 139 K C 0.707 177.422 176.600 0.190 0.000 1.035 139 K CA 0.357 56.711 56.287 0.112 0.000 1.003 139 K CB 0.458 32.989 32.500 0.053 0.000 0.793 139 K HN 0.248 nan 8.250 nan 0.000 0.494 140 S N -0.076 115.673 115.700 0.081 0.000 2.627 140 S HA 0.156 4.640 4.470 0.023 0.000 0.283 140 S C 0.112 174.430 174.600 -0.471 0.000 1.127 140 S CA -0.797 57.306 58.200 -0.162 0.000 0.863 140 S CB 2.012 65.125 63.200 -0.146 0.000 1.121 140 S HN 0.254 nan 8.310 nan 0.000 0.479 141 E N 0.682 120.286 120.200 -0.992 0.000 2.274 141 E HA -0.064 4.299 4.350 0.023 0.000 0.194 141 E C -0.118 176.254 176.600 -0.380 0.000 0.996 141 E CA 0.313 56.221 56.400 -0.819 0.000 0.840 141 E CB 0.070 29.226 29.700 -0.907 0.000 0.772 141 E HN 0.616 nan 8.360 nan 0.000 0.491 142 D N 0.492 120.714 120.400 -0.296 0.000 2.487 142 D HA -0.051 4.602 4.640 0.023 0.000 0.243 142 D C -1.872 174.320 176.300 -0.180 0.000 1.154 142 D CA -1.293 52.597 54.000 -0.184 0.000 0.876 142 D CB 1.234 41.966 40.800 -0.113 0.000 1.161 142 D HN 0.004 nan 8.370 nan 0.000 0.478 143 P HA -0.011 nan 4.420 nan 0.000 0.242 143 P C 0.325 177.384 177.300 -0.401 0.000 1.197 143 P CA 0.709 63.610 63.100 -0.331 0.000 0.765 143 P CB 0.219 31.660 31.700 -0.431 0.000 0.936 144 H N -1.974 117.068 119.070 -0.046 0.000 2.893 144 H HA 0.222 4.791 4.556 0.022 0.000 0.270 144 H C 0.836 176.144 175.328 -0.032 0.000 1.095 144 H CA 0.082 56.109 56.048 -0.035 0.000 1.186 144 H CB 0.232 29.974 29.762 -0.033 0.000 1.562 144 H HN 0.147 nan 8.280 nan 0.000 0.536 145 S N 0.810 116.533 115.700 0.038 0.000 2.614 145 S HA 0.055 4.539 4.470 0.023 0.000 0.265 145 S C 0.073 174.683 174.600 0.016 0.000 1.303 145 S CA -0.885 57.325 58.200 0.017 0.000 1.000 145 S CB 1.341 64.533 63.200 -0.014 0.000 0.935 145 S HN 0.001 nan 8.310 nan 0.000 0.551 146 D N 0.792 121.202 120.400 0.015 0.000 2.548 146 D HA 0.110 4.763 4.640 0.023 0.000 0.231 146 D C -0.247 176.060 176.300 0.012 0.000 1.142 146 D CA 0.163 54.171 54.000 0.014 0.000 0.866 146 D CB 0.310 41.117 40.800 0.011 0.000 1.190 146 D HN 0.362 nan 8.370 nan 0.000 0.469 147 V N 3.975 123.895 119.914 0.010 0.000 2.408 147 V HA 0.048 4.181 4.120 0.023 0.000 0.267 147 V C 1.499 177.595 176.094 0.003 0.000 1.047 147 V CA -0.226 62.077 62.300 0.005 0.000 0.937 147 V CB 1.000 32.825 31.823 0.004 0.000 0.999 147 V HN 0.452 nan 8.190 nan 0.000 0.472 148 L N 3.285 124.508 121.223 -0.001 0.000 2.127 148 L HA 0.243 4.596 4.340 0.023 0.000 0.203 148 L C 0.971 177.837 176.870 -0.007 0.000 1.080 148 L CA 1.163 56.000 54.840 -0.006 0.000 0.768 148 L CB 0.193 42.244 42.059 -0.014 0.000 0.924 148 L HN 0.637 nan 8.230 nan 0.000 0.444 149 E N -1.467 118.722 120.200 -0.017 0.000 2.408 149 E HA 0.352 4.716 4.350 0.023 0.000 0.275 149 E C -1.239 175.346 176.600 -0.026 0.000 0.935 149 E CA -0.431 55.956 56.400 -0.021 0.000 0.775 149 E CB 2.488 32.159 29.700 -0.048 0.000 1.277 149 E HN -0.215 nan 8.360 nan 0.000 0.455 150 T N 2.011 116.558 114.554 -0.012 0.000 2.963 150 T HA 0.363 4.726 4.350 0.023 0.000 0.328 150 T C -0.446 174.267 174.700 0.022 0.000 1.048 150 T CA -0.550 61.549 62.100 -0.002 0.000 1.033 150 T CB 0.053 68.927 68.868 0.010 0.000 1.010 150 T HN 0.180 nan 8.240 nan 0.000 0.469 151 L N 2.824 124.049 121.223 0.003 0.000 2.292 151 L HA 0.584 4.937 4.340 0.023 0.000 0.284 151 L C 0.111 177.057 176.870 0.127 0.000 1.065 151 L CA -0.761 54.123 54.840 0.074 0.000 0.806 151 L CB 0.769 42.747 42.059 -0.134 0.000 1.175 151 L HN 0.495 nan 8.230 nan 0.000 0.431 152 D N 1.584 122.113 120.400 0.214 0.000 2.453 152 D HA 0.350 5.003 4.640 0.023 0.000 0.238 152 D C -0.662 175.764 176.300 0.211 0.000 1.088 152 D CA -0.095 53.999 54.000 0.157 0.000 0.854 152 D CB 1.428 42.275 40.800 0.078 0.000 1.076 152 D HN 0.459 nan 8.370 nan 0.000 0.533 153 T N 2.049 116.734 114.554 0.219 0.000 2.916 153 T HA 0.258 4.621 4.350 0.023 0.000 0.292 153 T C 0.900 175.759 174.700 0.266 0.000 1.055 153 T CA -0.558 61.690 62.100 0.248 0.000 1.009 153 T CB 1.434 70.444 68.868 0.236 0.000 1.118 153 T HN 0.240 nan 8.240 nan 0.000 0.497 154 E N 1.610 121.942 120.200 0.220 0.000 2.051 154 E HA 0.033 4.397 4.350 0.023 0.000 0.189 154 E C -0.300 176.190 176.600 -0.183 0.000 0.979 154 E CA 1.286 57.735 56.400 0.082 0.000 0.803 154 E CB 0.100 29.829 29.700 0.048 0.000 0.761 154 E HN 0.646 nan 8.360 nan 0.000 0.451 155 Y N -0.662 119.776 120.300 0.229 0.000 2.485 155 Y HA 0.481 5.044 4.550 0.022 0.000 0.345 155 Y C 0.011 176.022 175.900 0.185 0.000 0.998 155 Y CA -0.795 57.426 58.100 0.202 0.000 1.059 155 Y CB 1.778 40.400 38.460 0.269 0.000 1.234 155 Y HN -0.218 nan 8.280 nan 0.000 0.461 156 I N 3.693 124.457 120.570 0.323 0.000 2.465 156 I HA 0.363 4.546 4.170 0.023 0.000 0.291 156 I C -1.454 174.770 176.117 0.178 0.000 1.014 156 I CA -0.822 60.594 61.300 0.194 0.000 1.093 156 I CB 1.943 40.001 38.000 0.097 0.000 1.267 156 I HN 0.318 nan 8.210 nan 0.000 0.431 157 L N 7.986 129.250 121.223 0.069 0.000 2.356 157 L HA 0.622 4.976 4.340 0.023 0.000 0.277 157 L C -1.009 175.831 176.870 -0.051 0.000 0.996 157 L CA -0.143 54.647 54.840 -0.084 0.000 0.822 157 L CB 1.472 43.312 42.059 -0.366 0.000 1.256 157 L HN 0.407 nan 8.230 nan 0.000 0.413 158 I N 5.497 126.043 120.570 -0.041 0.000 2.304 158 I HA 0.581 4.765 4.170 0.023 0.000 0.291 158 I C 0.421 176.523 176.117 -0.024 0.000 1.018 158 I CA -0.091 61.199 61.300 -0.017 0.000 1.260 158 I CB 1.594 39.595 38.000 0.001 0.000 1.390 158 I HN 0.807 nan 8.210 nan 0.000 0.475 159 A N 3.375 126.190 122.820 -0.008 0.000 2.843 159 A HA 0.212 4.546 4.320 0.023 0.000 0.248 159 A C 1.005 178.605 177.584 0.027 0.000 0.904 159 A CA -0.240 51.800 52.037 0.004 0.000 1.091 159 A CB -0.387 18.609 19.000 -0.007 0.000 1.208 159 A HN 0.730 nan 8.150 nan 0.000 0.476 160 T N -3.198 111.376 114.554 0.034 0.000 3.118 160 T HA 0.407 4.771 4.350 0.023 0.000 0.260 160 T C 1.431 176.181 174.700 0.083 0.000 1.139 160 T CA 1.177 63.308 62.100 0.052 0.000 1.085 160 T CB -0.289 68.606 68.868 0.046 0.000 0.934 160 T HN 2.024 nan 8.240 nan 0.000 0.518 161 G N 1.681 110.526 108.800 0.076 0.000 2.552 161 G HA2 -0.146 3.827 3.960 0.023 0.000 0.265 161 G HA3 -0.146 3.827 3.960 0.023 0.000 0.265 161 G C -0.014 174.962 174.900 0.125 0.000 1.234 161 G CA 0.062 45.219 45.100 0.095 0.000 0.944 161 G HN 1.459 nan 8.290 nan 0.000 0.568 162 S N -1.158 114.636 115.700 0.157 0.000 2.751 162 S HA 0.812 5.296 4.470 0.023 0.000 0.310 162 S C -0.770 174.026 174.600 0.327 0.000 1.128 162 S CA -0.000 58.314 58.200 0.191 0.000 0.931 162 S CB 2.685 65.957 63.200 0.121 0.000 1.177 162 S HN 1.560 nan 8.310 nan 0.000 0.530 163 W N 0.902 122.228 121.300 0.044 0.000 3.256 163 W HA 0.393 5.050 4.660 -0.004 0.000 0.324 163 W C -3.350 173.188 176.519 0.032 0.000 1.196 163 W CA -2.252 55.121 57.345 0.047 0.000 1.206 163 W CB 1.785 31.281 29.460 0.059 0.000 1.385 163 W HN 0.472 nan 8.180 nan 0.000 0.522 164 P HA -0.005 nan 4.420 nan 0.000 0.264 164 P C -0.343 176.917 177.300 -0.066 0.000 1.183 164 P CA 1.042 63.973 63.100 -0.283 0.000 0.763 164 P CB 0.603 32.016 31.700 -0.480 0.000 0.807 165 T N 4.174 118.723 114.554 -0.009 0.000 2.837 165 T HA 0.419 4.783 4.350 0.023 0.000 0.285 165 T C 0.359 175.070 174.700 0.019 0.000 0.984 165 T CA -0.623 61.503 62.100 0.044 0.000 1.049 165 T CB 0.987 69.887 68.868 0.052 0.000 0.947 165 T HN 0.247 nan 8.240 nan 0.000 0.472 166 R N 1.038 121.563 120.500 0.041 0.000 2.782 166 R HA 0.686 5.039 4.340 0.023 0.000 0.258 166 R C -0.463 175.858 176.300 0.035 0.000 1.055 166 R CA -1.014 55.104 56.100 0.029 0.000 1.065 166 R CB 1.088 31.411 30.300 0.038 0.000 1.172 166 R HN 0.591 nan 8.270 nan 0.000 0.510 167 L N -1.767 119.474 121.223 0.030 0.000 2.295 167 L HA 0.615 4.968 4.340 0.023 0.000 0.285 167 L C 0.516 177.405 176.870 0.031 0.000 1.035 167 L CA -0.710 54.148 54.840 0.031 0.000 0.806 167 L CB 1.688 43.764 42.059 0.028 0.000 1.214 167 L HN 0.630 nan 8.230 nan 0.000 0.426 168 G N 3.863 112.681 108.800 0.030 0.000 2.852 168 G HA2 0.426 4.399 3.960 0.023 0.000 0.280 168 G HA3 0.426 4.399 3.960 0.023 0.000 0.280 168 G C -0.017 174.898 174.900 0.025 0.000 0.731 168 G CA 0.153 45.270 45.100 0.029 0.000 2.037 168 G HN 0.757 nan 8.290 nan 0.000 0.560 169 V N -0.562 119.369 119.914 0.029 0.000 2.962 169 V HA 0.745 4.878 4.120 0.023 0.000 0.313 169 V C -2.730 173.386 176.094 0.037 0.000 1.099 169 V CA -3.196 59.119 62.300 0.024 0.000 0.971 169 V CB 2.280 34.113 31.823 0.017 0.000 1.028 169 V HN 0.141 nan 8.190 nan 0.000 0.430 170 P HA 0.415 nan 4.420 nan 0.000 0.267 170 P C 0.857 178.208 177.300 0.085 0.000 1.209 170 P CA 1.637 64.767 63.100 0.052 0.000 0.763 170 P CB 0.734 32.443 31.700 0.015 0.000 0.816 171 G N 3.033 111.951 108.800 0.198 0.000 2.144 171 G HA2 -0.252 3.722 3.960 0.023 0.000 0.218 171 G HA3 -0.252 3.722 3.960 0.023 0.000 0.218 171 G C 0.919 176.001 174.900 0.302 0.000 0.988 171 G CA 0.317 45.637 45.100 0.365 0.000 0.659 171 G HN 0.528 nan 8.290 nan 0.000 0.522 172 D N 1.109 121.606 120.400 0.162 0.000 2.144 172 D HA -0.032 4.622 4.640 0.023 0.000 0.199 172 D C 2.189 178.533 176.300 0.074 0.000 0.984 172 D CA 1.843 55.899 54.000 0.093 0.000 0.834 172 D CB 0.035 40.870 40.800 0.059 0.000 0.955 172 D HN 0.607 nan 8.370 nan 0.000 0.465 173 E N -0.990 119.228 120.200 0.029 0.000 2.502 173 E HA 0.013 4.377 4.350 0.023 0.000 0.194 173 E C 1.135 177.638 176.600 -0.163 0.000 1.062 173 E CA 0.252 56.605 56.400 -0.078 0.000 0.867 173 E CB -0.860 28.751 29.700 -0.147 0.000 0.888 173 E HN 0.369 nan 8.360 nan 0.000 0.510 174 F N 0.414 120.372 119.950 0.013 0.000 2.743 174 F HA 0.135 4.723 4.527 0.102 0.000 0.297 174 F C 0.747 176.545 175.800 -0.003 0.000 1.131 174 F CA -0.316 57.690 58.000 0.010 0.000 1.426 174 F CB 0.115 39.122 39.000 0.011 0.000 1.116 174 F HN -0.017 nan 8.300 nan 0.000 0.583 175 C N 0.867 120.246 119.300 0.132 0.000 2.403 175 C HA 0.595 5.069 4.460 0.023 0.000 0.361 175 C C 0.632 175.627 174.990 0.007 0.000 1.274 175 C CA -1.173 57.873 59.018 0.047 0.000 2.433 175 C CB 0.597 28.346 27.740 0.016 0.000 2.323 175 C HN 0.293 nan 8.230 nan 0.000 0.614 176 I N -0.200 120.346 120.570 -0.039 0.000 3.023 176 I HA 0.815 4.998 4.170 0.023 0.000 0.312 176 I C 0.222 176.260 176.117 -0.132 0.000 1.056 176 I CA -0.167 61.093 61.300 -0.066 0.000 1.033 176 I CB 1.922 39.887 38.000 -0.059 0.000 1.233 176 I HN 0.749 nan 8.210 nan 0.000 0.462 177 T N -1.141 113.295 114.554 -0.198 0.000 2.768 177 T HA 0.302 4.665 4.350 0.023 0.000 0.268 177 T C 1.133 175.591 174.700 -0.402 0.000 0.969 177 T CA 0.065 61.993 62.100 -0.286 0.000 1.008 177 T CB 0.871 69.544 68.868 -0.324 0.000 1.371 177 T HN 0.835 nan 8.240 nan 0.000 0.587 178 S N 0.770 116.177 115.700 -0.488 0.000 2.399 178 S HA -0.167 4.316 4.470 0.023 0.000 0.231 178 S C 1.674 175.998 174.600 -0.459 0.000 1.022 178 S CA 1.229 59.030 58.200 -0.665 0.000 0.983 178 S CB -1.075 61.831 63.200 -0.489 0.000 0.803 178 S HN 0.628 nan 8.310 nan 0.000 0.480 179 N N 2.194 120.615 118.700 -0.466 0.000 2.025 179 N HA -0.085 4.669 4.740 0.023 0.000 0.194 179 N C 1.726 176.949 175.510 -0.480 0.000 1.044 179 N CA 1.970 54.619 53.050 -0.668 0.000 0.851 179 N CB -0.702 36.872 38.487 -1.522 0.000 1.036 179 N HN 0.579 nan 8.380 nan 0.000 0.422 180 E N 0.500 120.467 120.200 -0.388 0.000 2.204 180 E HA 0.069 4.432 4.350 0.023 0.000 0.194 180 E C 1.846 178.551 176.600 0.175 0.000 0.989 180 E CA 0.816 57.276 56.400 0.101 0.000 0.824 180 E CB -0.257 29.501 29.700 0.097 0.000 0.756 180 E HN 0.373 nan 8.360 nan 0.000 0.477 181 A N 0.210 123.022 122.820 -0.014 0.000 1.940 181 A HA -0.175 4.159 4.320 0.023 0.000 0.219 181 A C 1.671 179.350 177.584 0.158 0.000 1.176 181 A CA 1.113 53.197 52.037 0.078 0.000 0.631 181 A CB -0.714 18.189 19.000 -0.161 0.000 0.814 181 A HN 0.238 nan 8.150 nan 0.000 0.446 182 F N -2.137 117.873 119.950 0.101 0.000 2.365 182 F HA -0.033 4.504 4.527 0.017 0.000 0.300 182 F C 0.791 176.392 175.800 -0.333 0.000 1.090 182 F CA 0.867 58.760 58.000 -0.178 0.000 1.408 182 F CB -0.249 38.491 39.000 -0.434 0.000 1.060 182 F HN 0.308 nan 8.300 nan 0.000 0.534 183 Y N -0.392 120.174 120.300 0.443 0.000 2.699 183 Y HA 0.346 4.905 4.550 0.015 0.000 0.282 183 Y C 0.054 176.167 175.900 0.355 0.000 1.058 183 Y CA -0.945 57.378 58.100 0.371 0.000 1.194 183 Y CB -0.352 38.326 38.460 0.363 0.000 1.193 183 Y HN -0.250 nan 8.280 nan 0.000 0.562 184 L N 2.190 123.728 121.223 0.524 0.000 2.416 184 L HA 0.082 4.436 4.340 0.023 0.000 0.272 184 L C 1.724 178.890 176.870 0.493 0.000 1.161 184 L CA -0.144 54.958 54.840 0.437 0.000 0.845 184 L CB 0.956 43.220 42.059 0.340 0.000 1.119 184 L HN 0.364 nan 8.230 nan 0.000 0.464 185 E N 1.599 121.983 120.200 0.308 0.000 2.106 185 E HA -0.074 4.290 4.350 0.023 0.000 0.192 185 E C -0.242 176.522 176.600 0.274 0.000 0.984 185 E CA 0.977 57.541 56.400 0.273 0.000 0.806 185 E CB 0.144 29.948 29.700 0.173 0.000 0.750 185 E HN 0.550 nan 8.360 nan 0.000 0.458 186 D N -0.077 120.385 120.400 0.103 0.000 2.601 186 D HA 0.473 5.126 4.640 0.023 0.000 0.230 186 D C -1.110 174.847 176.300 -0.573 0.000 1.106 186 D CA -0.577 53.374 54.000 -0.082 0.000 0.873 186 D CB 2.148 42.925 40.800 -0.038 0.000 1.515 186 D HN 0.187 nan 8.370 nan 0.000 0.468 187 A N 2.264 124.615 122.820 -0.783 0.000 2.454 187 A HA 0.425 4.759 4.320 0.023 0.000 0.260 187 A C -2.101 175.239 177.584 -0.407 0.000 1.106 187 A CA -0.793 50.703 52.037 -0.902 0.000 0.780 187 A CB -0.186 18.570 19.000 -0.406 0.000 1.044 187 A HN 0.251 nan 8.150 nan 0.000 0.498 188 P HA 0.114 nan 4.420 nan 0.000 0.271 188 P C 0.221 177.401 177.300 -0.200 0.000 1.216 188 P CA -0.238 62.695 63.100 -0.278 0.000 0.776 188 P CB 1.200 32.672 31.700 -0.381 0.000 0.881 189 K N 2.977 123.271 120.400 -0.177 0.000 2.067 189 K HA 0.017 4.350 4.320 0.023 0.000 0.203 189 K C 0.455 176.864 176.600 -0.319 0.000 1.048 189 K CA 0.653 56.837 56.287 -0.172 0.000 0.954 189 K CB 0.270 32.697 32.500 -0.123 0.000 0.737 189 K HN 0.381 nan 8.250 nan 0.000 0.444 190 R N 1.301 121.588 120.500 -0.354 0.000 2.287 190 R HA 0.227 4.580 4.340 0.023 0.000 0.316 190 R C -0.879 175.310 176.300 -0.185 0.000 1.050 190 R CA -0.506 55.267 56.100 -0.547 0.000 0.983 190 R CB 1.160 31.183 30.300 -0.462 0.000 1.140 190 R HN 0.069 nan 8.270 nan 0.000 0.528 191 M N 3.593 123.078 119.600 -0.191 0.000 2.404 191 M HA 0.399 4.892 4.480 0.023 0.000 0.338 191 M C -1.702 174.457 176.300 -0.235 0.000 1.150 191 M CA -1.256 53.919 55.300 -0.209 0.000 1.016 191 M CB 1.450 33.868 32.600 -0.303 0.000 1.672 191 M HN 0.458 nan 8.290 nan 0.000 0.448 192 L N 5.476 126.396 121.223 -0.504 0.000 2.381 192 L HA 0.650 5.004 4.340 0.023 0.000 0.274 192 L C -1.823 174.850 176.870 -0.329 0.000 0.988 192 L CA -0.085 54.373 54.840 -0.638 0.000 0.824 192 L CB 1.567 42.850 42.059 -1.293 0.000 1.263 192 L HN 0.840 nan 8.230 nan 0.000 0.410 193 C N 5.021 124.218 119.300 -0.171 0.000 2.271 193 C HA 0.609 5.082 4.460 0.023 0.000 0.323 193 C C 0.115 175.086 174.990 -0.031 0.000 1.245 193 C CA -1.084 57.891 59.018 -0.072 0.000 1.548 193 C CB 0.461 28.215 27.740 0.024 0.000 2.214 193 C HN 0.564 nan 8.230 nan 0.000 0.477 194 V N 4.327 124.222 119.914 -0.031 0.000 2.461 194 V HA 0.814 4.947 4.120 0.023 0.000 0.275 194 V C 0.776 176.903 176.094 0.056 0.000 1.047 194 V CA 1.029 63.343 62.300 0.023 0.000 0.955 194 V CB 0.480 32.310 31.823 0.010 0.000 0.988 194 V HN 1.339 nan 8.190 nan 0.000 0.471 195 G N 3.761 112.633 108.800 0.120 0.000 2.497 195 G HA2 0.320 4.294 3.960 0.023 0.000 0.686 195 G HA3 0.320 4.294 3.960 0.023 0.000 0.686 195 G C 0.063 175.041 174.900 0.131 0.000 1.288 195 G CA -0.370 44.832 45.100 0.171 0.000 0.899 195 G HN 1.281 nan 8.290 nan 0.000 0.608 196 G N -0.420 108.404 108.800 0.041 0.000 4.100 196 G HA2 0.710 4.684 3.960 0.023 0.000 0.294 196 G HA3 0.710 4.684 3.960 0.023 0.000 0.294 196 G C 0.641 175.386 174.900 -0.259 0.000 1.040 196 G CA 1.104 46.016 45.100 -0.314 0.000 0.829 196 G HN 1.458 nan 8.290 nan 0.000 0.505 197 G N -0.661 108.101 108.800 -0.063 0.000 2.568 197 G HA2 0.407 4.380 3.960 0.023 0.000 0.293 197 G HA3 0.407 4.380 3.960 0.023 0.000 0.293 197 G C 0.651 175.569 174.900 0.030 0.000 1.347 197 G CA -0.635 44.474 45.100 0.016 0.000 1.039 197 G HN 0.052 nan 8.290 nan 0.000 0.523 198 Y N -0.317 120.009 120.300 0.043 0.000 2.014 198 Y HA -0.240 4.323 4.550 0.021 0.000 0.272 198 Y C 2.914 178.860 175.900 0.077 0.000 1.164 198 Y CA 2.082 60.215 58.100 0.054 0.000 1.114 198 Y CB -0.431 38.096 38.460 0.112 0.000 0.961 198 Y HN 0.257 nan 8.280 nan 0.000 0.489 199 I N -0.577 120.167 120.570 0.290 0.000 2.208 199 I HA -0.392 3.791 4.170 0.023 0.000 0.245 199 I C 2.615 178.871 176.117 0.231 0.000 1.097 199 I CA 1.171 62.623 61.300 0.255 0.000 1.363 199 I CB -0.855 37.211 38.000 0.109 0.000 1.051 199 I HN 0.276 nan 8.210 nan 0.000 0.413 200 A N 0.801 123.698 122.820 0.128 0.000 1.859 200 A HA -0.196 4.138 4.320 0.023 0.000 0.217 200 A C 2.423 180.072 177.584 0.108 0.000 1.198 200 A CA 2.372 54.467 52.037 0.096 0.000 0.629 200 A CB -1.141 17.883 19.000 0.041 0.000 0.830 200 A HN 0.249 nan 8.150 nan 0.000 0.446 201 V N 0.327 120.267 119.914 0.044 0.000 2.343 201 V HA -0.252 3.881 4.120 0.023 0.000 0.247 201 V C 2.423 178.544 176.094 0.045 0.000 1.051 201 V CA 2.190 64.491 62.300 0.002 0.000 1.036 201 V CB -0.987 30.775 31.823 -0.102 0.000 0.654 201 V HN 0.618 nan 8.190 nan 0.000 0.451 202 E N -0.311 119.944 120.200 0.092 0.000 2.028 202 E HA -0.188 4.175 4.350 0.023 0.000 0.191 202 E C 2.152 178.750 176.600 -0.004 0.000 0.988 202 E CA 1.470 57.908 56.400 0.064 0.000 0.799 202 E CB -0.281 29.491 29.700 0.120 0.000 0.755 202 E HN 0.589 nan 8.360 nan 0.000 0.447 203 F N 1.185 121.129 119.950 -0.009 0.000 2.234 203 F HA -0.090 4.456 4.527 0.032 0.000 0.299 203 F C 2.496 178.344 175.800 0.080 0.000 1.087 203 F CA 0.807 58.775 58.000 -0.053 0.000 1.340 203 F CB -0.265 38.735 39.000 -0.001 0.000 1.031 203 F HN 0.000 nan 8.300 nan 0.000 0.500 204 A N 0.257 123.248 122.820 0.285 0.000 1.917 204 A HA -0.179 4.155 4.320 0.023 0.000 0.219 204 A C 2.531 180.214 177.584 0.164 0.000 1.182 204 A CA 1.977 54.154 52.037 0.233 0.000 0.633 204 A CB -1.605 17.476 19.000 0.135 0.000 0.819 204 A HN 0.414 nan 8.150 nan 0.000 0.448 205 G N -0.333 108.515 108.800 0.080 0.000 2.408 205 G HA2 -0.099 3.874 3.960 0.023 0.000 0.217 205 G HA3 -0.099 3.874 3.960 0.023 0.000 0.217 205 G C 1.509 176.430 174.900 0.036 0.000 1.150 205 G CA 1.006 46.133 45.100 0.044 0.000 0.776 205 G HN 0.496 nan 8.290 nan 0.000 0.542 206 I N -0.155 120.377 120.570 -0.064 0.000 2.133 206 I HA -0.096 4.087 4.170 0.023 0.000 0.238 206 I C 2.408 178.559 176.117 0.057 0.000 1.074 206 I CA 0.965 62.190 61.300 -0.124 0.000 1.342 206 I CB -0.350 37.333 38.000 -0.530 0.000 1.053 206 I HN 0.042 nan 8.210 nan 0.000 0.404 207 F N 0.805 120.860 119.950 0.175 0.000 2.171 207 F HA -0.213 4.327 4.527 0.020 0.000 0.300 207 F C 2.361 178.236 175.800 0.125 0.000 1.090 207 F CA 1.433 59.521 58.000 0.145 0.000 1.293 207 F CB -1.028 38.007 39.000 0.058 0.000 1.013 207 F HN 0.194 nan 8.300 nan 0.000 0.486 208 N N 0.284 119.147 118.700 0.271 0.000 2.309 208 N HA -0.112 4.642 4.740 0.023 0.000 0.182 208 N C 2.116 177.706 175.510 0.134 0.000 1.018 208 N CA 0.955 54.108 53.050 0.172 0.000 0.876 208 N CB -0.234 38.332 38.487 0.130 0.000 0.972 208 N HN 0.370 nan 8.380 nan 0.000 0.434 209 G N -1.109 107.783 108.800 0.154 0.000 2.430 209 G HA2 -0.144 3.830 3.960 0.023 0.000 0.216 209 G HA3 -0.144 3.830 3.960 0.023 0.000 0.216 209 G C 0.627 175.522 174.900 -0.008 0.000 1.146 209 G CA 0.357 45.502 45.100 0.076 0.000 0.793 209 G HN 0.341 nan 8.290 nan 0.000 0.537 210 Y N 1.296 121.694 120.300 0.162 0.000 2.607 210 Y HA 0.256 4.821 4.550 0.025 0.000 0.266 210 Y C 1.114 177.113 175.900 0.165 0.000 1.178 210 Y CA -0.749 57.487 58.100 0.226 0.000 1.226 210 Y CB 0.236 38.964 38.460 0.447 0.000 1.144 210 Y HN 0.107 nan 8.280 nan 0.000 0.528 211 K N 1.407 121.924 120.400 0.195 0.000 2.382 211 K HA 0.193 4.527 4.320 0.023 0.000 0.275 211 K C -2.615 174.029 176.600 0.073 0.000 1.009 211 K CA -1.422 54.928 56.287 0.105 0.000 0.970 211 K CB 0.348 32.896 32.500 0.081 0.000 0.934 211 K HN -0.043 nan 8.250 nan 0.000 0.479 212 P HA 0.042 nan 4.420 nan 0.000 0.329 212 P C -0.252 177.068 177.300 0.033 0.000 1.319 212 P CA -0.725 62.399 63.100 0.039 0.000 0.742 212 P CB 0.255 31.969 31.700 0.023 0.000 1.564 213 C N -0.864 118.454 119.300 0.031 0.000 2.653 213 C HA 0.410 4.883 4.460 0.023 0.000 0.421 213 C C 1.893 176.908 174.990 0.041 0.000 1.334 213 C CA 1.433 60.471 59.018 0.034 0.000 1.885 213 C CB -0.989 26.769 27.740 0.030 0.000 2.645 213 C HN 0.934 nan 8.230 nan 0.000 0.601 214 G N 3.188 112.021 108.800 0.055 0.000 2.180 214 G HA2 -0.153 3.820 3.960 0.023 0.000 0.263 214 G HA3 -0.153 3.820 3.960 0.023 0.000 0.263 214 G C 0.500 175.479 174.900 0.131 0.000 0.989 214 G CA 0.361 45.511 45.100 0.084 0.000 0.692 214 G HN 1.290 nan 8.290 nan 0.000 0.526 215 G N -0.586 108.263 108.800 0.082 0.000 2.569 215 G HA2 0.671 4.645 3.960 0.023 0.000 0.249 215 G HA3 0.671 4.645 3.960 0.023 0.000 0.249 215 G C -0.333 174.651 174.900 0.139 0.000 1.216 215 G CA 0.060 45.178 45.100 0.030 0.000 0.845 215 G HN 1.477 nan 8.290 nan 0.000 0.568 216 Y N -2.208 118.119 120.300 0.046 0.000 2.552 216 Y HA 0.621 5.186 4.550 0.025 0.000 0.337 216 Y C -1.067 174.882 175.900 0.081 0.000 1.094 216 Y CA -1.635 56.500 58.100 0.058 0.000 1.028 216 Y CB 1.381 39.871 38.460 0.050 0.000 1.321 216 Y HN 0.396 nan 8.280 nan 0.000 0.456 217 V N 2.976 123.030 119.914 0.234 0.000 2.378 217 V HA 0.342 4.475 4.120 0.023 0.000 0.288 217 V C -1.164 175.048 176.094 0.196 0.000 1.016 217 V CA -0.562 61.831 62.300 0.156 0.000 0.840 217 V CB 1.256 33.161 31.823 0.137 0.000 0.994 217 V HN 0.741 nan 8.190 nan 0.000 0.431 218 D N 4.184 124.701 120.400 0.195 0.000 2.280 218 D HA 0.466 5.120 4.640 0.023 0.000 0.236 218 D C -0.432 175.890 176.300 0.035 0.000 1.082 218 D CA -0.032 54.059 54.000 0.152 0.000 0.834 218 D CB 2.183 43.153 40.800 0.282 0.000 1.100 218 D HN 0.425 nan 8.370 nan 0.000 0.486 219 L N 3.447 124.694 121.223 0.041 0.000 2.272 219 L HA 0.429 4.782 4.340 0.023 0.000 0.289 219 L C -0.565 176.327 176.870 0.037 0.000 1.032 219 L CA -0.597 54.262 54.840 0.031 0.000 0.810 219 L CB 0.405 42.485 42.059 0.035 0.000 1.205 219 L HN 0.580 nan 8.230 nan 0.000 0.422 220 C N 3.606 122.938 119.300 0.054 0.000 2.417 220 C HA 0.644 5.118 4.460 0.023 0.000 0.324 220 C C -0.761 174.325 174.990 0.159 0.000 1.240 220 C CA -0.900 58.163 59.018 0.074 0.000 1.632 220 C CB 0.717 28.496 27.740 0.065 0.000 2.241 220 C HN 0.794 nan 8.230 nan 0.000 0.499 221 Y N 2.969 123.269 120.300 -0.001 0.000 2.425 221 Y HA 0.508 5.071 4.550 0.020 0.000 0.344 221 Y C 1.233 177.141 175.900 0.013 0.000 0.969 221 Y CA -1.119 56.986 58.100 0.009 0.000 1.052 221 Y CB 1.350 39.811 38.460 0.001 0.000 1.215 221 Y HN 0.934 nan 8.280 nan 0.000 0.451 222 R N 2.517 122.687 120.500 -0.550 0.000 2.105 222 R HA 0.004 4.357 4.340 0.023 0.000 0.239 222 R C 0.704 176.609 176.300 -0.659 0.000 1.135 222 R CA 1.522 57.321 56.100 -0.501 0.000 0.967 222 R CB -0.435 29.671 30.300 -0.322 0.000 0.861 222 R HN 0.931 nan 8.270 nan 0.000 0.442 223 G N -0.715 107.273 108.800 -1.353 0.000 2.606 223 G HA2 0.076 4.050 3.960 0.023 0.000 0.262 223 G HA3 0.076 4.050 3.960 0.023 0.000 0.262 223 G C -0.587 174.175 174.900 -0.231 0.000 1.394 223 G CA 0.058 44.776 45.100 -0.636 0.000 1.044 223 G HN 0.378 nan 8.290 nan 0.000 0.553 224 D N -1.672 118.750 120.400 0.037 0.000 2.398 224 D HA 0.219 4.872 4.640 0.023 0.000 0.210 224 D C 0.306 176.704 176.300 0.163 0.000 1.094 224 D CA -0.042 54.014 54.000 0.093 0.000 0.839 224 D CB 0.754 41.575 40.800 0.035 0.000 0.963 224 D HN 0.128 nan 8.370 nan 0.000 0.506 225 L N 1.765 123.158 121.223 0.284 0.000 2.580 225 L HA 0.346 4.700 4.340 0.023 0.000 0.266 225 L C -0.679 176.213 176.870 0.037 0.000 0.955 225 L CA -1.160 53.770 54.840 0.151 0.000 0.886 225 L CB 1.899 44.005 42.059 0.078 0.000 1.263 225 L HN 0.009 nan 8.230 nan 0.000 0.406 226 I N 2.216 122.675 120.570 -0.184 0.000 2.892 226 I HA 0.183 4.366 4.170 0.023 0.000 0.287 226 I C 0.374 176.273 176.117 -0.363 0.000 1.205 226 I CA -0.310 60.663 61.300 -0.546 0.000 1.409 226 I CB 0.388 38.160 38.000 -0.380 0.000 1.367 226 I HN 0.698 nan 8.210 nan 0.000 0.597 227 L N 2.625 123.607 121.223 -0.401 0.000 3.571 227 L HA -0.170 4.184 4.340 0.023 0.000 0.630 227 L C 0.482 177.387 176.870 0.058 0.000 1.265 227 L CA 0.333 55.066 54.840 -0.177 0.000 0.998 227 L CB -1.515 40.317 42.059 -0.377 0.000 1.574 227 L HN 0.762 nan 8.230 nan 0.000 0.867 228 R N 0.742 121.270 120.500 0.046 0.000 2.756 228 R HA 0.260 4.614 4.340 0.023 0.000 0.264 228 R C 1.459 177.828 176.300 0.115 0.000 1.026 228 R CA 1.096 57.257 56.100 0.100 0.000 1.121 228 R CB 0.369 30.738 30.300 0.115 0.000 0.999 228 R HN 0.643 nan 8.270 nan 0.000 0.449 229 G N 1.345 110.169 108.800 0.040 0.000 2.225 229 G HA2 -0.293 3.681 3.960 0.023 0.000 0.254 229 G HA3 -0.293 3.681 3.960 0.023 0.000 0.254 229 G C -0.043 174.734 174.900 -0.204 0.000 0.988 229 G CA -0.193 44.859 45.100 -0.080 0.000 0.625 229 G HN 0.465 nan 8.290 nan 0.000 0.527 230 F N 1.154 121.071 119.950 -0.056 0.000 2.380 230 F HA 0.531 5.071 4.527 0.022 0.000 0.321 230 F C 0.862 176.584 175.800 -0.129 0.000 1.103 230 F CA -0.267 57.689 58.000 -0.073 0.000 1.067 230 F CB 0.709 39.643 39.000 -0.110 0.000 1.265 230 F HN 0.055 nan 8.300 nan 0.000 0.517 231 D N 0.503 120.890 120.400 -0.022 0.000 2.502 231 D HA -0.032 4.621 4.640 0.023 0.000 0.249 231 D C 1.225 177.486 176.300 -0.066 0.000 1.188 231 D CA 0.545 54.411 54.000 -0.224 0.000 0.890 231 D CB 0.787 41.324 40.800 -0.438 0.000 1.140 231 D HN 0.640 nan 8.370 nan 0.000 0.505 232 T N 0.927 115.452 114.554 -0.049 0.000 2.849 232 T HA -0.235 4.129 4.350 0.023 0.000 0.270 232 T C 1.581 176.276 174.700 -0.008 0.000 1.066 232 T CA 1.111 63.206 62.100 -0.008 0.000 1.130 232 T CB -0.113 68.763 68.868 0.013 0.000 0.864 232 T HN 0.388 nan 8.240 nan 0.000 0.481 233 E N 0.529 120.723 120.200 -0.010 0.000 2.170 233 E HA 0.087 4.450 4.350 0.023 0.000 0.191 233 E C 2.104 178.690 176.600 -0.024 0.000 0.981 233 E CA 0.273 56.673 56.400 -0.000 0.000 0.830 233 E CB -0.367 29.350 29.700 0.027 0.000 0.775 233 E HN 0.389 nan 8.360 nan 0.000 0.470 234 V N 0.576 120.466 119.914 -0.039 0.000 2.358 234 V HA -0.225 3.909 4.120 0.023 0.000 0.246 234 V C 2.172 178.213 176.094 -0.088 0.000 1.047 234 V CA 1.940 64.202 62.300 -0.062 0.000 1.035 234 V CB -0.358 31.440 31.823 -0.042 0.000 0.658 234 V HN 0.203 nan 8.190 nan 0.000 0.452 235 R N 0.266 120.720 120.500 -0.076 0.000 2.080 235 R HA -0.186 4.168 4.340 0.023 0.000 0.236 235 R C 2.406 178.659 176.300 -0.079 0.000 1.137 235 R CA 1.716 57.758 56.100 -0.097 0.000 0.943 235 R CB -0.404 29.859 30.300 -0.062 0.000 0.846 235 R HN 0.455 nan 8.270 nan 0.000 0.431 236 K N -0.096 120.275 120.400 -0.048 0.000 2.097 236 K HA -0.100 4.233 4.320 0.023 0.000 0.206 236 K C 2.306 178.880 176.600 -0.043 0.000 1.049 236 K CA 1.452 57.718 56.287 -0.035 0.000 0.933 236 K CB -0.168 32.322 32.500 -0.017 0.000 0.717 236 K HN 0.043 nan 8.250 nan 0.000 0.442 237 S N 0.952 116.621 115.700 -0.052 0.000 2.406 237 S HA 0.003 4.486 4.470 0.023 0.000 0.228 237 S C 1.788 176.345 174.600 -0.072 0.000 1.020 237 S CA 0.427 58.592 58.200 -0.058 0.000 0.965 237 S CB -0.019 63.141 63.200 -0.067 0.000 0.798 237 S HN 0.244 nan 8.310 nan 0.000 0.488 238 L N 1.051 122.217 121.223 -0.094 0.000 2.027 238 L HA -0.082 4.271 4.340 0.023 0.000 0.206 238 L C 2.371 179.194 176.870 -0.079 0.000 1.074 238 L CA 1.798 56.574 54.840 -0.106 0.000 0.745 238 L CB -1.097 40.870 42.059 -0.154 0.000 0.898 238 L HN 0.387 nan 8.230 nan 0.000 0.433 239 T N -0.363 114.147 114.554 -0.073 0.000 2.699 239 T HA -0.261 4.103 4.350 0.023 0.000 0.268 239 T C 1.807 176.483 174.700 -0.039 0.000 1.036 239 T CA 1.563 63.631 62.100 -0.054 0.000 1.147 239 T CB -0.156 68.686 68.868 -0.044 0.000 0.862 239 T HN 0.323 nan 8.240 nan 0.000 0.446 240 K N 0.712 121.091 120.400 -0.035 0.000 2.097 240 K HA -0.006 4.328 4.320 0.023 0.000 0.205 240 K C 2.697 179.284 176.600 -0.022 0.000 1.050 240 K CA 0.995 57.266 56.287 -0.027 0.000 0.938 240 K CB -0.073 32.415 32.500 -0.020 0.000 0.718 240 K HN 0.410 nan 8.250 nan 0.000 0.442 241 Q N 0.437 120.230 119.800 -0.011 0.000 2.187 241 Q HA -0.003 4.351 4.340 0.023 0.000 0.199 241 Q C 2.133 178.139 176.000 0.010 0.000 0.957 241 Q CA 0.723 56.548 55.803 0.036 0.000 0.857 241 Q CB 0.101 28.860 28.738 0.035 0.000 0.929 241 Q HN 0.289 nan 8.270 nan 0.000 0.453 242 L N -0.188 121.024 121.223 -0.018 0.000 2.083 242 L HA -0.123 4.231 4.340 0.023 0.000 0.209 242 L C 2.340 179.197 176.870 -0.022 0.000 1.083 242 L CA 1.141 55.971 54.840 -0.017 0.000 0.752 242 L CB -0.766 41.278 42.059 -0.025 0.000 0.899 242 L HN 0.310 nan 8.230 nan 0.000 0.433 243 G N -0.223 108.557 108.800 -0.033 0.000 2.453 243 G HA2 -0.269 3.704 3.960 0.023 0.000 0.215 243 G HA3 -0.269 3.704 3.960 0.023 0.000 0.215 243 G C 1.752 176.608 174.900 -0.074 0.000 1.201 243 G CA 0.780 45.855 45.100 -0.042 0.000 0.784 243 G HN 0.450 nan 8.290 nan 0.000 0.545 244 A N 0.485 123.234 122.820 -0.117 0.000 2.024 244 A HA -0.094 4.240 4.320 0.023 0.000 0.220 244 A C 2.169 179.577 177.584 -0.293 0.000 1.164 244 A CA 1.772 53.665 52.037 -0.240 0.000 0.643 244 A CB -0.388 18.393 19.000 -0.365 0.000 0.806 244 A HN 0.394 nan 8.150 nan 0.000 0.451 245 N N -1.619 116.977 118.700 -0.174 0.000 2.422 245 N HA 0.085 4.838 4.740 0.023 0.000 0.181 245 N C 1.203 176.691 175.510 -0.037 0.000 1.080 245 N CA 1.273 54.268 53.050 -0.091 0.000 0.893 245 N CB 0.538 39.027 38.487 0.003 0.000 0.973 245 N HN 0.573 nan 8.380 nan 0.000 0.456 246 G N 0.196 108.978 108.800 -0.031 0.000 3.134 246 G HA2 -0.141 3.833 3.960 0.023 0.000 0.195 246 G HA3 -0.141 3.833 3.960 0.023 0.000 0.195 246 G C 0.018 174.938 174.900 0.033 0.000 1.054 246 G CA -0.427 44.677 45.100 0.007 0.000 0.828 246 G HN 0.174 nan 8.290 nan 0.000 0.462 247 I N 2.798 123.389 120.570 0.036 0.000 2.587 247 I HA 0.222 4.405 4.170 0.023 0.000 0.284 247 I C 1.051 177.188 176.117 0.034 0.000 1.134 247 I CA -0.071 61.261 61.300 0.054 0.000 1.410 247 I CB 0.773 38.803 38.000 0.051 0.000 1.392 247 I HN 0.143 nan 8.210 nan 0.000 0.545 248 R N 6.778 127.308 120.500 0.051 0.000 2.220 248 R HA 0.351 4.704 4.340 0.023 0.000 0.340 248 R C -1.030 175.282 176.300 0.020 0.000 1.076 248 R CA -0.479 55.635 56.100 0.024 0.000 0.920 248 R CB 0.493 30.805 30.300 0.020 0.000 1.062 248 R HN 0.487 nan 8.270 nan 0.000 0.469 249 V N 5.753 125.669 119.914 0.003 0.000 2.583 249 V HA 0.279 4.412 4.120 0.023 0.000 0.287 249 V C 0.446 176.536 176.094 -0.007 0.000 1.051 249 V CA -0.155 62.147 62.300 0.003 0.000 1.010 249 V CB 1.215 33.036 31.823 -0.003 0.000 0.988 249 V HN 0.737 nan 8.190 nan 0.000 0.478 250 R N 2.465 122.964 120.500 -0.002 0.000 2.468 250 R HA 0.463 4.816 4.340 0.023 0.000 0.302 250 R C -0.104 176.199 176.300 0.004 0.000 1.041 250 R CA -0.399 55.681 56.100 -0.033 0.000 0.899 250 R CB 1.865 32.104 30.300 -0.103 0.000 1.167 250 R HN 0.915 nan 8.270 nan 0.000 0.483 251 T N -0.572 113.989 114.554 0.012 0.000 2.881 251 T HA 0.218 4.581 4.350 0.023 0.000 0.278 251 T C 0.596 175.276 174.700 -0.033 0.000 0.982 251 T CA -0.791 61.333 62.100 0.040 0.000 0.989 251 T CB 0.705 69.617 68.868 0.072 0.000 1.058 251 T HN 0.589 nan 8.240 nan 0.000 0.529 252 N N -0.395 118.258 118.700 -0.079 0.000 2.716 252 N HA -0.144 4.610 4.740 0.023 0.000 0.250 252 N C -1.013 174.448 175.510 -0.081 0.000 1.033 252 N CA 0.462 53.451 53.050 -0.101 0.000 0.727 252 N CB -1.263 37.185 38.487 -0.065 0.000 0.950 252 N HN 0.730 nan 8.380 nan 0.000 0.541 253 L N 0.166 121.342 121.223 -0.078 0.000 2.422 253 L HA 0.656 5.010 4.340 0.023 0.000 0.264 253 L C -0.809 176.079 176.870 0.031 0.000 0.984 253 L CA -0.639 54.177 54.840 -0.039 0.000 0.819 253 L CB 2.200 44.186 42.059 -0.123 0.000 1.330 253 L HN 0.133 nan 8.230 nan 0.000 0.410 254 N N 3.491 122.263 118.700 0.120 0.000 2.455 254 N HA 0.608 5.361 4.740 0.023 0.000 0.285 254 N C -2.955 172.684 175.510 0.216 0.000 1.080 254 N CA -1.320 51.817 53.050 0.146 0.000 0.932 254 N CB 2.925 41.444 38.487 0.054 0.000 1.610 254 N HN 0.227 nan 8.380 nan 0.000 0.493 255 P HA 0.227 nan 4.420 nan 0.000 0.272 255 P C -0.064 177.247 177.300 0.018 0.000 1.223 255 P CA -0.045 63.068 63.100 0.021 0.000 0.784 255 P CB 0.886 32.527 31.700 -0.097 0.000 0.923 256 T N -2.308 112.244 114.554 -0.004 0.000 3.010 256 T HA 0.207 4.570 4.350 0.023 0.000 0.253 256 T C 0.146 174.834 174.700 -0.021 0.000 0.939 256 T CA -0.084 62.019 62.100 0.005 0.000 0.910 256 T CB 0.327 69.209 68.868 0.023 0.000 1.226 256 T HN 0.365 nan 8.240 nan 0.000 0.508 257 K N 0.940 121.319 120.400 -0.035 0.000 2.535 257 K HA 0.661 4.995 4.320 0.023 0.000 0.251 257 K C -2.169 174.417 176.600 -0.022 0.000 0.942 257 K CA -0.897 55.339 56.287 -0.085 0.000 0.798 257 K CB 1.834 34.170 32.500 -0.273 0.000 1.267 257 K HN 0.236 nan 8.250 nan 0.000 0.434 258 I N 2.782 123.332 120.570 -0.033 0.000 2.499 258 I HA 0.340 4.524 4.170 0.023 0.000 0.288 258 I C -0.620 175.390 176.117 -0.179 0.000 1.048 258 I CA -0.669 60.605 61.300 -0.042 0.000 1.062 258 I CB 2.341 40.324 38.000 -0.029 0.000 1.238 258 I HN 0.679 nan 8.210 nan 0.000 0.426 259 T N 1.315 115.748 114.554 -0.201 0.000 2.900 259 T HA 0.529 4.892 4.350 0.023 0.000 0.295 259 T C -0.689 173.756 174.700 -0.425 0.000 1.044 259 T CA -1.065 60.795 62.100 -0.399 0.000 0.995 259 T CB 2.215 70.990 68.868 -0.154 0.000 1.072 259 T HN 0.461 nan 8.240 nan 0.000 0.473 260 K N 1.256 121.284 120.400 -0.620 0.000 2.118 260 K HA 0.479 4.813 4.320 0.023 0.000 0.264 260 K C -0.196 176.327 176.600 -0.130 0.000 1.000 260 K CA -0.608 55.490 56.287 -0.316 0.000 0.929 260 K CB 0.635 33.022 32.500 -0.188 0.000 1.021 260 K HN 0.594 nan 8.250 nan 0.000 0.463 261 N N 0.851 119.516 118.700 -0.060 0.000 2.643 261 N HA 0.122 4.875 4.740 0.023 0.000 0.305 261 N C -0.446 175.054 175.510 -0.016 0.000 1.283 261 N CA -0.487 52.537 53.050 -0.043 0.000 0.946 261 N CB 0.559 39.026 38.487 -0.033 0.000 1.149 261 N HN 0.429 nan 8.380 nan 0.000 0.600 262 E N -0.079 120.111 120.200 -0.017 0.000 2.368 262 E HA 0.061 4.425 4.350 0.023 0.000 0.188 262 E C -0.538 176.064 176.600 0.002 0.000 1.061 262 E CA 0.116 56.514 56.400 -0.005 0.000 0.933 262 E CB -0.172 29.522 29.700 -0.010 0.000 1.091 262 E HN 0.503 nan 8.360 nan 0.000 0.458 263 D N -3.329 117.074 120.400 0.004 0.000 2.497 263 D HA 0.152 4.806 4.640 0.023 0.000 0.256 263 D C 1.299 177.608 176.300 0.015 0.000 1.273 263 D CA 0.593 54.598 54.000 0.008 0.000 0.812 263 D CB 0.180 40.981 40.800 0.001 0.000 1.190 263 D HN 0.126 nan 8.370 nan 0.000 0.524 264 G N 1.226 110.040 108.800 0.022 0.000 2.424 264 G HA2 -0.252 3.722 3.960 0.023 0.000 0.207 264 G HA3 -0.252 3.722 3.960 0.023 0.000 0.207 264 G C 0.438 175.357 174.900 0.032 0.000 1.061 264 G CA 0.211 45.333 45.100 0.037 0.000 0.657 264 G HN 0.885 nan 8.290 nan 0.000 0.508 265 S N 1.115 116.822 115.700 0.013 0.000 2.563 265 S HA 0.441 4.925 4.470 0.023 0.000 0.284 265 S C 0.029 174.635 174.600 0.010 0.000 1.331 265 S CA 0.556 58.760 58.200 0.007 0.000 1.047 265 S CB 0.938 64.135 63.200 -0.006 0.000 0.859 265 S HN 0.586 nan 8.310 nan 0.000 0.514 266 N N 0.726 119.436 118.700 0.018 0.000 2.456 266 N HA 0.358 5.111 4.740 0.023 0.000 0.288 266 N C -0.972 174.553 175.510 0.025 0.000 1.059 266 N CA -0.493 52.558 53.050 0.002 0.000 0.946 266 N CB 0.761 39.255 38.487 0.011 0.000 1.150 266 N HN 0.800 nan 8.380 nan 0.000 0.479 267 H N 0.706 119.717 119.070 -0.099 0.000 2.519 267 H HA 0.513 5.081 4.556 0.020 0.000 0.316 267 H C -1.135 174.141 175.328 -0.086 0.000 1.065 267 H CA -0.577 55.408 56.048 -0.104 0.000 1.264 267 H CB 0.488 30.190 29.762 -0.099 0.000 1.413 267 H HN 0.185 nan 8.280 nan 0.000 0.465 268 V N 6.239 125.891 119.914 -0.435 0.000 2.459 268 V HA 0.196 4.330 4.120 0.023 0.000 0.295 268 V C -0.144 175.607 176.094 -0.572 0.000 1.029 268 V CA -0.822 61.248 62.300 -0.383 0.000 0.874 268 V CB 1.341 32.917 31.823 -0.411 0.000 0.985 268 V HN 0.855 nan 8.190 nan 0.000 0.438 269 H N 4.580 123.420 119.070 -0.383 0.000 2.556 269 H HA 0.427 4.996 4.556 0.020 0.000 0.310 269 H C -0.587 174.594 175.328 -0.244 0.000 1.057 269 H CA -0.204 55.702 56.048 -0.237 0.000 1.264 269 H CB 1.257 30.967 29.762 -0.086 0.000 1.404 269 H HN 0.485 nan 8.280 nan 0.000 0.462 270 F N 1.159 121.145 119.950 0.061 0.000 2.213 270 F HA 0.004 4.547 4.527 0.027 0.000 0.297 270 F C 1.861 177.685 175.800 0.039 0.000 1.094 270 F CA -0.468 57.557 58.000 0.041 0.000 1.121 270 F CB 0.501 39.513 39.000 0.020 0.000 1.622 270 F HN 0.425 nan 8.300 nan 0.000 0.521 271 N N 0.321 119.200 118.700 0.298 0.000 2.305 271 N HA -0.117 4.636 4.740 0.023 0.000 0.179 271 N C 1.219 176.788 175.510 0.099 0.000 1.019 271 N CA 1.180 54.316 53.050 0.143 0.000 0.869 271 N CB -0.373 38.172 38.487 0.097 0.000 1.000 271 N HN 0.581 nan 8.380 nan 0.000 0.431 272 D N -1.263 119.190 120.400 0.089 0.000 2.348 272 D HA 0.062 4.716 4.640 0.023 0.000 0.216 272 D C 1.181 177.519 176.300 0.064 0.000 0.970 272 D CA 1.132 55.160 54.000 0.048 0.000 0.889 272 D CB -0.357 40.447 40.800 0.006 0.000 0.912 272 D HN 0.300 nan 8.370 nan 0.000 0.524 273 G N -0.268 108.597 108.800 0.107 0.000 2.192 273 G HA2 -0.217 3.757 3.960 0.023 0.000 0.193 273 G HA3 -0.217 3.757 3.960 0.023 0.000 0.193 273 G C 0.471 175.434 174.900 0.105 0.000 0.999 273 G CA 0.232 45.393 45.100 0.101 0.000 0.659 273 G HN 0.747 nan 8.290 nan 0.000 0.503 274 T N -0.872 113.759 114.554 0.129 0.000 2.828 274 T HA 0.627 4.990 4.350 0.023 0.000 0.290 274 T C -0.154 174.619 174.700 0.121 0.000 1.019 274 T CA 0.131 62.300 62.100 0.116 0.000 1.031 274 T CB 2.196 71.123 68.868 0.099 0.000 1.001 274 T HN 0.366 nan 8.240 nan 0.000 0.531 275 E N 0.185 120.383 120.200 -0.003 0.000 2.248 275 E HA 0.561 4.925 4.350 0.023 0.000 0.267 275 E C -0.767 175.710 176.600 -0.206 0.000 0.877 275 E CA -0.708 55.544 56.400 -0.247 0.000 0.759 275 E CB 2.361 31.851 29.700 -0.349 0.000 1.182 275 E HN 0.757 nan 8.360 nan 0.000 0.418 276 E N 1.173 121.170 120.200 -0.338 0.000 2.433 276 E HA 0.275 4.638 4.350 0.023 0.000 0.278 276 E C -1.664 174.655 176.600 -0.468 0.000 0.976 276 E CA -0.788 55.438 56.400 -0.290 0.000 0.793 276 E CB 1.777 31.410 29.700 -0.113 0.000 1.311 276 E HN 0.307 nan 8.360 nan 0.000 0.460 277 D N 0.983 121.133 120.400 -0.418 0.000 2.256 277 D HA 0.342 4.995 4.640 0.023 0.000 0.240 277 D C -1.478 174.542 176.300 -0.467 0.000 1.062 277 D CA 0.011 53.831 54.000 -0.300 0.000 0.832 277 D CB 0.651 41.396 40.800 -0.092 0.000 1.135 277 D HN 0.173 nan 8.370 nan 0.000 0.484 278 Y N 0.939 121.208 120.300 -0.051 0.000 2.425 278 Y HA 0.229 4.791 4.550 0.021 0.000 0.344 278 Y C 1.038 176.875 175.900 -0.106 0.000 0.969 278 Y CA -0.889 57.157 58.100 -0.090 0.000 1.052 278 Y CB 1.713 40.120 38.460 -0.089 0.000 1.215 278 Y HN 0.279 nan 8.280 nan 0.000 0.451 279 D N 0.940 121.345 120.400 0.008 0.000 2.219 279 D HA -0.114 4.539 4.640 0.023 0.000 0.205 279 D C 0.206 176.471 176.300 -0.058 0.000 0.970 279 D CA 1.523 55.496 54.000 -0.046 0.000 0.851 279 D CB 0.427 41.167 40.800 -0.101 0.000 0.943 279 D HN 0.470 nan 8.370 nan 0.000 0.488 280 Q N -0.692 119.057 119.800 -0.086 0.000 2.353 280 Q HA 0.413 4.766 4.340 0.023 0.000 0.275 280 Q C -1.837 174.050 176.000 -0.187 0.000 1.029 280 Q CA -0.592 55.124 55.803 -0.146 0.000 0.848 280 Q CB 3.056 31.636 28.738 -0.263 0.000 1.390 280 Q HN -0.120 nan 8.270 nan 0.000 0.401 281 V N 4.806 124.624 119.914 -0.159 0.000 2.447 281 V HA 0.662 4.796 4.120 0.023 0.000 0.292 281 V C -1.230 174.764 176.094 -0.166 0.000 1.021 281 V CA -0.460 61.723 62.300 -0.195 0.000 0.850 281 V CB 1.410 33.144 31.823 -0.148 0.000 1.005 281 V HN 0.966 nan 8.190 nan 0.000 0.426 282 M N 7.087 126.568 119.600 -0.198 0.000 2.264 282 M HA 0.589 5.083 4.480 0.023 0.000 0.352 282 M C -1.498 174.727 176.300 -0.124 0.000 1.173 282 M CA -0.653 54.546 55.300 -0.168 0.000 1.075 282 M CB 1.418 33.907 32.600 -0.185 0.000 1.621 282 M HN 0.634 nan 8.290 nan 0.000 0.457 283 L N 4.904 126.058 121.223 -0.115 0.000 2.276 283 L HA 0.498 4.852 4.340 0.023 0.000 0.286 283 L C 0.185 177.003 176.870 -0.087 0.000 1.024 283 L CA -0.547 54.247 54.840 -0.076 0.000 0.826 283 L CB 1.167 43.194 42.059 -0.054 0.000 1.211 283 L HN 0.839 nan 8.230 nan 0.000 0.422 284 A N 3.800 126.591 122.820 -0.048 0.000 3.282 284 A HA 0.306 4.639 4.320 0.023 0.000 0.287 284 A C 1.308 178.904 177.584 0.019 0.000 1.366 284 A CA -0.298 51.721 52.037 -0.030 0.000 1.069 284 A CB -0.294 18.704 19.000 -0.003 0.000 1.109 284 A HN 0.648 nan 8.150 nan 0.000 0.638 285 I N 0.083 120.660 120.570 0.012 0.000 2.353 285 I HA 0.083 4.267 4.170 0.023 0.000 0.248 285 I C 1.379 177.529 176.117 0.056 0.000 1.119 285 I CA 1.673 62.998 61.300 0.042 0.000 1.417 285 I CB -1.549 36.469 38.000 0.031 0.000 1.078 285 I HN 0.519 nan 8.210 nan 0.000 0.421 286 G N 0.586 109.408 108.800 0.037 0.000 2.359 286 G HA2 0.236 4.209 3.960 0.023 0.000 0.293 286 G HA3 0.236 4.209 3.960 0.023 0.000 0.293 286 G C -0.952 173.966 174.900 0.031 0.000 1.300 286 G CA -1.031 44.099 45.100 0.050 0.000 0.888 286 G HN 0.066 nan 8.290 nan 0.000 0.541 287 R N -0.082 120.445 120.500 0.045 0.000 2.483 287 R HA 0.562 4.915 4.340 0.023 0.000 0.303 287 R C -0.042 176.306 176.300 0.079 0.000 0.987 287 R CA -0.741 55.391 56.100 0.052 0.000 0.881 287 R CB 2.121 32.443 30.300 0.037 0.000 1.177 287 R HN 0.868 nan 8.270 nan 0.000 0.451 288 V N 0.945 120.924 119.914 0.110 0.000 2.509 288 V HA 0.503 4.637 4.120 0.023 0.000 0.284 288 V C -2.338 173.833 176.094 0.129 0.000 1.047 288 V CA -2.780 59.586 62.300 0.110 0.000 0.952 288 V CB 0.986 32.876 31.823 0.111 0.000 0.988 288 V HN 0.519 nan 8.190 nan 0.000 0.469 289 P HA 0.152 nan 4.420 nan 0.000 0.264 289 P C -0.488 176.868 177.300 0.092 0.000 1.193 289 P CA 0.054 63.207 63.100 0.088 0.000 0.763 289 P CB 0.262 31.996 31.700 0.057 0.000 0.810 290 R N 2.783 123.344 120.500 0.103 0.000 2.608 290 R HA 0.209 4.563 4.340 0.023 0.000 0.277 290 R C 0.268 176.586 176.300 0.030 0.000 1.341 290 R CA 0.167 56.310 56.100 0.071 0.000 1.199 290 R CB -0.463 29.896 30.300 0.099 0.000 1.156 290 R HN 0.539 nan 8.270 nan 0.000 0.558 291 S N 1.016 116.725 115.700 0.014 0.000 2.893 291 S HA -0.026 4.457 4.470 0.023 0.000 0.258 291 S C 1.147 175.738 174.600 -0.014 0.000 1.034 291 S CA -0.538 57.664 58.200 0.003 0.000 1.167 291 S CB 0.639 63.845 63.200 0.010 0.000 1.137 291 S HN 0.490 nan 8.310 nan 0.000 0.650 292 Q N 2.193 121.977 119.800 -0.027 0.000 2.170 292 Q HA 0.223 4.577 4.340 0.023 0.000 0.203 292 Q C 1.424 177.391 176.000 -0.056 0.000 0.976 292 Q CA 1.806 57.585 55.803 -0.040 0.000 0.858 292 Q CB -0.317 28.389 28.738 -0.052 0.000 0.907 292 Q HN 0.787 nan 8.270 nan 0.000 0.433 293 A N -1.068 121.712 122.820 -0.067 0.000 2.637 293 A HA 0.313 4.646 4.320 0.023 0.000 0.293 293 A C 0.614 178.167 177.584 -0.051 0.000 1.216 293 A CA -0.327 51.661 52.037 -0.081 0.000 0.956 293 A CB 0.099 19.020 19.000 -0.131 0.000 1.174 293 A HN 0.338 nan 8.150 nan 0.000 0.525 294 L N -1.215 119.989 121.223 -0.031 0.000 2.585 294 L HA 0.129 4.483 4.340 0.023 0.000 0.226 294 L C 0.305 177.162 176.870 -0.022 0.000 1.113 294 L CA 0.044 54.874 54.840 -0.016 0.000 0.876 294 L CB -0.190 41.866 42.059 -0.004 0.000 1.072 294 L HN 0.561 nan 8.230 nan 0.000 0.468 295 Q N 0.485 120.266 119.800 -0.031 0.000 2.453 295 Q HA -0.194 4.160 4.340 0.023 0.000 0.330 295 Q C 0.779 176.767 176.000 -0.019 0.000 1.417 295 Q CA -0.095 55.690 55.803 -0.031 0.000 0.902 295 Q CB -0.930 27.785 28.738 -0.039 0.000 1.154 295 Q HN 0.323 nan 8.270 nan 0.000 0.395 296 L N 0.263 121.476 121.223 -0.015 0.000 2.291 296 L HA -0.121 4.232 4.340 0.023 0.000 0.214 296 L C 1.973 178.836 176.870 -0.010 0.000 1.120 296 L CA 2.409 57.243 54.840 -0.011 0.000 0.799 296 L CB -1.153 40.901 42.059 -0.009 0.000 0.925 296 L HN 0.567 nan 8.230 nan 0.000 0.446 297 D N 0.029 120.422 120.400 -0.012 0.000 2.097 297 D HA -0.229 4.424 4.640 0.023 0.000 0.195 297 D C 1.934 178.229 176.300 -0.008 0.000 0.989 297 D CA 1.143 55.137 54.000 -0.010 0.000 0.827 297 D CB -0.287 40.507 40.800 -0.011 0.000 0.966 297 D HN 0.183 nan 8.370 nan 0.000 0.456 298 K N 0.054 120.448 120.400 -0.010 0.000 2.103 298 K HA -0.004 4.329 4.320 0.023 0.000 0.207 298 K C 2.101 178.699 176.600 -0.003 0.000 1.048 298 K CA 1.311 57.594 56.287 -0.007 0.000 0.930 298 K CB -0.139 32.355 32.500 -0.010 0.000 0.716 298 K HN 0.274 nan 8.250 nan 0.000 0.444 299 A N 0.039 122.856 122.820 -0.005 0.000 2.147 299 A HA 0.230 4.563 4.320 0.023 0.000 0.211 299 A C 1.046 178.626 177.584 -0.006 0.000 1.160 299 A CA 0.672 52.706 52.037 -0.005 0.000 0.781 299 A CB 0.174 19.169 19.000 -0.008 0.000 0.842 299 A HN 0.342 nan 8.150 nan 0.000 0.475 300 G N -0.543 108.253 108.800 -0.007 0.000 2.341 300 G HA2 -0.070 3.903 3.960 0.023 0.000 0.278 300 G HA3 -0.070 3.903 3.960 0.023 0.000 0.278 300 G C -0.307 174.586 174.900 -0.011 0.000 1.111 300 G CA 0.043 45.138 45.100 -0.007 0.000 0.982 300 G HN 0.902 nan 8.290 nan 0.000 0.502 301 V N 0.840 120.747 119.914 -0.011 0.000 2.417 301 V HA 0.479 4.613 4.120 0.023 0.000 0.291 301 V C 0.994 177.081 176.094 -0.012 0.000 1.024 301 V CA -1.012 61.279 62.300 -0.014 0.000 0.861 301 V CB 1.642 33.458 31.823 -0.013 0.000 0.985 301 V HN 0.481 nan 8.190 nan 0.000 0.436 302 R N 2.715 123.206 120.500 -0.015 0.000 2.401 302 R HA 0.371 4.724 4.340 0.023 0.000 0.299 302 R C 0.117 176.412 176.300 -0.009 0.000 1.064 302 R CA 0.002 56.095 56.100 -0.012 0.000 1.000 302 R CB 0.742 31.034 30.300 -0.013 0.000 0.973 302 R HN 0.883 nan 8.270 nan 0.000 0.438 303 T N 0.066 114.616 114.554 -0.006 0.000 2.809 303 T HA 0.433 4.796 4.350 0.023 0.000 0.296 303 T C 0.672 175.372 174.700 -0.000 0.000 1.015 303 T CA -0.874 61.225 62.100 -0.002 0.000 0.954 303 T CB 1.880 70.748 68.868 -0.000 0.000 0.950 303 T HN 0.584 nan 8.240 nan 0.000 0.450 304 G N 2.909 111.709 108.800 0.000 0.000 3.348 304 G HA2 0.306 4.279 3.960 0.023 0.000 0.180 304 G HA3 0.306 4.279 3.960 0.023 0.000 0.180 304 G C 0.079 174.983 174.900 0.006 0.000 1.915 304 G CA -0.896 44.205 45.100 0.002 0.000 0.937 304 G HN 0.873 nan 8.290 nan 0.000 0.564 305 K N 1.579 121.984 120.400 0.007 0.000 2.361 305 K HA 0.052 4.386 4.320 0.023 0.000 0.283 305 K C -0.557 176.054 176.600 0.019 0.000 1.078 305 K CA 0.439 56.734 56.287 0.012 0.000 1.041 305 K CB -0.106 32.401 32.500 0.011 0.000 0.932 305 K HN 0.457 nan 8.250 nan 0.000 0.462 306 N N 1.987 120.700 118.700 0.022 0.000 2.747 306 N HA -0.194 4.559 4.740 0.023 0.000 0.249 306 N C 0.613 176.140 175.510 0.029 0.000 1.107 306 N CA 1.335 54.403 53.050 0.029 0.000 0.707 306 N CB -1.349 37.161 38.487 0.038 0.000 1.054 306 N HN 1.052 nan 8.380 nan 0.000 0.555 307 G N -2.289 106.523 108.800 0.020 0.000 2.143 307 G HA2 -0.114 3.859 3.960 0.023 0.000 0.248 307 G HA3 -0.114 3.859 3.960 0.023 0.000 0.248 307 G C 0.294 175.205 174.900 0.018 0.000 0.991 307 G CA 0.549 45.660 45.100 0.017 0.000 0.689 307 G HN 1.184 nan 8.290 nan 0.000 0.522 308 A N -0.107 122.724 122.820 0.018 0.000 2.488 308 A HA 0.594 4.928 4.320 0.023 0.000 0.249 308 A C 0.835 178.424 177.584 0.007 0.000 1.083 308 A CA 0.325 52.371 52.037 0.016 0.000 0.768 308 A CB 0.731 19.739 19.000 0.014 0.000 1.017 308 A HN 1.225 nan 8.150 nan 0.000 0.496 309 V N 4.456 124.374 119.914 0.007 0.000 2.421 309 V HA 0.015 4.148 4.120 0.023 0.000 0.271 309 V C 0.643 176.732 176.094 -0.008 0.000 1.031 309 V CA 0.266 62.565 62.300 -0.001 0.000 1.032 309 V CB -0.061 31.762 31.823 0.001 0.000 1.009 309 V HN 0.945 nan 8.190 nan 0.000 0.477 310 Q N 3.567 123.359 119.800 -0.014 0.000 2.281 310 Q HA 0.410 4.764 4.340 0.023 0.000 0.267 310 Q C -0.184 175.799 176.000 -0.029 0.000 1.053 310 Q CA -0.050 55.742 55.803 -0.019 0.000 0.905 310 Q CB 1.251 29.978 28.738 -0.018 0.000 1.195 310 Q HN 0.820 nan 8.270 nan 0.000 0.398 311 V N -0.623 119.274 119.914 -0.028 0.000 3.074 311 V HA 0.599 4.733 4.120 0.023 0.000 0.314 311 V C -0.511 175.571 176.094 -0.020 0.000 1.117 311 V CA -1.163 61.118 62.300 -0.032 0.000 1.014 311 V CB 2.021 33.834 31.823 -0.016 0.000 1.057 311 V HN 0.780 nan 8.190 nan 0.000 0.438 312 D N 1.671 122.068 120.400 -0.005 0.000 2.507 312 D HA 0.608 5.262 4.640 0.023 0.000 0.280 312 D C 1.176 177.502 176.300 0.044 0.000 1.219 312 D CA 0.026 54.043 54.000 0.029 0.000 1.085 312 D CB 0.710 41.550 40.800 0.068 0.000 1.134 312 D HN 0.779 nan 8.370 nan 0.000 0.583 313 A N -1.615 121.234 122.820 0.048 0.000 2.119 313 A HA -0.052 4.281 4.320 0.023 0.000 0.217 313 A C 1.113 178.610 177.584 -0.146 0.000 1.153 313 A CA 0.782 52.783 52.037 -0.061 0.000 0.692 313 A CB -0.912 17.998 19.000 -0.149 0.000 0.799 313 A HN 0.573 nan 8.150 nan 0.000 0.458 314 Y N -1.015 119.341 120.300 0.094 0.000 2.555 314 Y HA 0.235 4.798 4.550 0.022 0.000 0.259 314 Y C 1.253 177.295 175.900 0.237 0.000 1.179 314 Y CA 0.345 58.537 58.100 0.153 0.000 1.230 314 Y CB 0.318 38.864 38.460 0.142 0.000 1.146 314 Y HN 0.291 nan 8.280 nan 0.000 0.526 315 S N -0.711 115.133 115.700 0.241 0.000 2.857 315 S HA -0.258 4.226 4.470 0.023 0.000 0.268 315 S C 0.463 175.032 174.600 -0.051 0.000 1.297 315 S CA 0.892 59.209 58.200 0.195 0.000 1.280 315 S CB -1.179 62.233 63.200 0.352 0.000 1.562 315 S HN 0.532 nan 8.310 nan 0.000 0.661 316 K N 2.806 123.022 120.400 -0.307 0.000 2.368 316 K HA 0.363 4.697 4.320 0.023 0.000 0.282 316 K C 0.993 177.377 176.600 -0.360 0.000 1.035 316 K CA 0.571 56.367 56.287 -0.819 0.000 0.973 316 K CB 0.605 32.718 32.500 -0.646 0.000 0.957 316 K HN 0.403 nan 8.250 nan 0.000 0.474 317 T N 0.310 114.668 114.554 -0.326 0.000 2.973 317 T HA 0.114 4.477 4.350 0.023 0.000 0.308 317 T C 1.261 175.897 174.700 -0.108 0.000 1.177 317 T CA -0.002 62.010 62.100 -0.148 0.000 0.938 317 T CB 0.531 69.343 68.868 -0.092 0.000 1.791 317 T HN 0.486 nan 8.240 nan 0.000 0.581 318 S N -0.228 115.434 115.700 -0.064 0.000 2.368 318 S HA 0.033 4.517 4.470 0.023 0.000 0.225 318 S C 0.924 175.500 174.600 -0.040 0.000 1.030 318 S CA 0.588 58.762 58.200 -0.043 0.000 0.999 318 S CB -0.496 62.687 63.200 -0.027 0.000 0.844 318 S HN 0.578 nan 8.310 nan 0.000 0.459 319 V N 2.718 122.608 119.914 -0.040 0.000 2.481 319 V HA 0.215 4.348 4.120 0.023 0.000 0.286 319 V C 0.615 176.695 176.094 -0.023 0.000 1.042 319 V CA -0.425 61.859 62.300 -0.026 0.000 0.928 319 V CB 1.421 33.229 31.823 -0.024 0.000 0.986 319 V HN 0.105 nan 8.190 nan 0.000 0.462 320 D N 2.610 123.013 120.400 0.006 0.000 2.263 320 D HA -0.137 4.517 4.640 0.023 0.000 0.208 320 D C 1.675 178.097 176.300 0.202 0.000 0.971 320 D CA 1.624 55.657 54.000 0.056 0.000 0.867 320 D CB 0.045 40.882 40.800 0.062 0.000 0.929 320 D HN 0.854 nan 8.370 nan 0.000 0.492 321 N N -0.414 118.377 118.700 0.152 0.000 2.405 321 N HA 0.020 4.773 4.740 0.023 0.000 0.175 321 N C 0.197 175.960 175.510 0.422 0.000 1.051 321 N CA 0.123 53.323 53.050 0.249 0.000 0.899 321 N CB -0.003 38.388 38.487 -0.160 0.000 1.000 321 N HN 0.084 nan 8.380 nan 0.000 0.451 322 I N 0.795 121.501 120.570 0.226 0.000 2.395 322 I HA 0.192 4.375 4.170 0.023 0.000 0.289 322 I C -0.749 175.497 176.117 0.215 0.000 1.023 322 I CA -0.527 60.898 61.300 0.208 0.000 1.350 322 I CB 0.429 38.464 38.000 0.057 0.000 1.409 322 I HN -0.004 nan 8.210 nan 0.000 0.507 323 Y N 3.844 124.180 120.300 0.059 0.000 2.605 323 Y HA 0.797 5.360 4.550 0.022 0.000 0.343 323 Y C -0.058 175.796 175.900 -0.077 0.000 1.036 323 Y CA -1.002 57.105 58.100 0.011 0.000 1.065 323 Y CB 2.131 40.601 38.460 0.017 0.000 1.288 323 Y HN 0.531 nan 8.280 nan 0.000 0.481 324 A N 2.120 124.980 122.820 0.066 0.000 2.488 324 A HA 0.861 5.194 4.320 0.023 0.000 0.298 324 A C -1.433 176.159 177.584 0.013 0.000 1.044 324 A CA -0.557 51.484 52.037 0.006 0.000 0.693 324 A CB 0.953 19.957 19.000 0.006 0.000 1.272 324 A HN 0.724 nan 8.150 nan 0.000 0.402 325 I N -0.967 119.596 120.570 -0.012 0.000 3.074 325 I HA 0.959 5.143 4.170 0.023 0.000 0.310 325 I C 0.523 176.657 176.117 0.029 0.000 1.153 325 I CA -0.293 61.018 61.300 0.019 0.000 0.993 325 I CB 2.012 40.011 38.000 -0.002 0.000 1.237 325 I HN 1.995 nan 8.210 nan 0.000 0.443 326 G N 2.759 111.589 108.800 0.051 0.000 2.542 326 G HA2 -0.232 3.742 3.960 0.023 0.000 0.235 326 G HA3 -0.232 3.742 3.960 0.023 0.000 0.235 326 G C -0.074 174.858 174.900 0.053 0.000 1.286 326 G CA 0.557 45.687 45.100 0.050 0.000 0.904 326 G HN 0.802 nan 8.290 nan 0.000 0.577 327 D N -0.434 119.997 120.400 0.051 0.000 2.264 327 D HA 0.042 4.695 4.640 0.023 0.000 0.208 327 D C 2.407 178.739 176.300 0.053 0.000 0.966 327 D CA 1.138 55.169 54.000 0.053 0.000 0.864 327 D CB -0.058 40.778 40.800 0.060 0.000 0.933 327 D HN 0.438 nan 8.370 nan 0.000 0.499 328 V N 0.920 120.865 119.914 0.050 0.000 2.759 328 V HA -0.171 3.963 4.120 0.023 0.000 0.256 328 V C 2.212 178.325 176.094 0.032 0.000 1.080 328 V CA 2.216 64.543 62.300 0.044 0.000 1.101 328 V CB -0.501 31.344 31.823 0.038 0.000 0.698 328 V HN 0.378 nan 8.190 nan 0.000 0.477 329 T N -2.780 111.793 114.554 0.031 0.000 3.014 329 T HA -0.022 4.342 4.350 0.023 0.000 0.263 329 T C 1.214 175.921 174.700 0.012 0.000 1.078 329 T CA 0.749 62.861 62.100 0.019 0.000 1.135 329 T CB -0.405 68.478 68.868 0.025 0.000 0.895 329 T HN 0.488 nan 8.240 nan 0.000 0.480 330 N N 0.864 119.578 118.700 0.024 0.000 2.758 330 N HA -0.170 4.584 4.740 0.023 0.000 0.248 330 N C 0.460 175.971 175.510 0.002 0.000 1.076 330 N CA 0.610 53.672 53.050 0.021 0.000 0.696 330 N CB -1.252 37.248 38.487 0.021 0.000 0.979 330 N HN 0.643 nan 8.380 nan 0.000 0.550 331 R N -1.120 119.382 120.500 0.003 0.000 2.005 331 R HA 0.352 4.706 4.340 0.023 0.000 0.213 331 R C 0.040 176.361 176.300 0.035 0.000 1.308 331 R CA 1.152 57.228 56.100 -0.040 0.000 1.022 331 R CB 0.307 30.522 30.300 -0.142 0.000 0.883 331 R HN 0.059 nan 8.270 nan 0.000 0.470 332 V N 2.100 122.088 119.914 0.122 0.000 2.357 332 V HA 0.257 4.390 4.120 0.023 0.000 0.281 332 V C -0.354 175.778 176.094 0.064 0.000 1.015 332 V CA -0.296 62.067 62.300 0.105 0.000 0.827 332 V CB 1.559 33.475 31.823 0.156 0.000 1.018 332 V HN 0.351 nan 8.190 nan 0.000 0.432 333 M N 6.526 126.139 119.600 0.022 0.000 3.254 333 M HA 0.366 4.860 4.480 0.023 0.000 0.257 333 M C -0.874 175.406 176.300 -0.033 0.000 1.490 333 M CA 0.725 56.025 55.300 -0.000 0.000 1.620 333 M CB -0.537 32.056 32.600 -0.012 0.000 1.157 333 M HN 0.470 nan 8.290 nan 0.000 0.541 334 L N -0.705 120.516 121.223 -0.004 0.000 2.376 334 L HA 0.456 4.809 4.340 0.023 0.000 0.258 334 L C 1.147 178.025 176.870 0.013 0.000 1.013 334 L CA -0.713 54.122 54.840 -0.007 0.000 0.822 334 L CB 2.097 44.158 42.059 0.002 0.000 1.388 334 L HN 0.222 nan 8.230 nan 0.000 0.413 335 T N 0.276 114.840 114.554 0.017 0.000 2.674 335 T HA -0.045 4.319 4.350 0.023 0.000 0.265 335 T C -1.228 173.485 174.700 0.021 0.000 1.039 335 T CA 1.681 63.794 62.100 0.021 0.000 1.150 335 T CB -0.637 68.244 68.868 0.021 0.000 0.864 335 T HN 0.474 nan 8.240 nan 0.000 0.427 336 P HA 0.105 nan 4.420 nan 0.000 0.229 336 P C 1.429 178.732 177.300 0.005 0.000 1.160 336 P CA 0.311 63.420 63.100 0.016 0.000 0.777 336 P CB -0.144 31.568 31.700 0.019 0.000 0.814 337 V N 0.637 120.552 119.914 0.002 0.000 2.270 337 V HA -0.214 3.920 4.120 0.023 0.000 0.245 337 V C 2.538 178.632 176.094 -0.001 0.000 1.043 337 V CA 2.289 64.578 62.300 -0.018 0.000 1.014 337 V CB -1.670 30.152 31.823 -0.002 0.000 0.645 337 V HN 0.097 nan 8.190 nan 0.000 0.447 338 A N -0.152 122.682 122.820 0.023 0.000 1.933 338 A HA -0.183 4.151 4.320 0.023 0.000 0.218 338 A C 2.173 179.782 177.584 0.041 0.000 1.175 338 A CA 1.919 53.978 52.037 0.037 0.000 0.628 338 A CB -0.597 18.425 19.000 0.036 0.000 0.814 338 A HN 0.521 nan 8.150 nan 0.000 0.444 339 I N -0.389 120.202 120.570 0.035 0.000 2.226 339 I HA -0.272 3.911 4.170 0.023 0.000 0.245 339 I C 2.424 178.572 176.117 0.052 0.000 1.100 339 I CA 1.774 63.101 61.300 0.044 0.000 1.374 339 I CB -0.405 37.614 38.000 0.032 0.000 1.057 339 I HN 0.451 nan 8.210 nan 0.000 0.413 340 N N 0.878 119.595 118.700 0.029 0.000 2.142 340 N HA -0.199 4.555 4.740 0.023 0.000 0.186 340 N C 1.765 177.299 175.510 0.040 0.000 1.023 340 N CA 1.365 54.428 53.050 0.021 0.000 0.852 340 N CB 0.027 38.501 38.487 -0.023 0.000 0.998 340 N HN 0.271 nan 8.380 nan 0.000 0.424 341 E N -0.923 119.300 120.200 0.038 0.000 2.118 341 E HA -0.119 4.245 4.350 0.023 0.000 0.195 341 E C 1.917 178.603 176.600 0.143 0.000 0.992 341 E CA 1.092 57.541 56.400 0.081 0.000 0.804 341 E CB -0.309 29.441 29.700 0.082 0.000 0.741 341 E HN 0.534 nan 8.360 nan 0.000 0.458 342 G N 0.931 109.808 108.800 0.128 0.000 2.402 342 G HA2 -0.208 3.765 3.960 0.023 0.000 0.216 342 G HA3 -0.208 3.765 3.960 0.023 0.000 0.216 342 G C 1.673 176.725 174.900 0.254 0.000 1.162 342 G CA 0.742 45.952 45.100 0.183 0.000 0.777 342 G HN 0.343 nan 8.290 nan 0.000 0.539 343 A N 1.133 124.058 122.820 0.176 0.000 1.933 343 A HA 0.306 4.640 4.320 0.023 0.000 0.218 343 A C 2.771 180.440 177.584 0.142 0.000 1.175 343 A CA 2.160 54.293 52.037 0.160 0.000 0.628 343 A CB -0.685 18.385 19.000 0.117 0.000 0.814 343 A HN 0.733 nan 8.150 nan 0.000 0.444 344 A N -1.082 121.818 122.820 0.134 0.000 1.930 344 A HA 0.012 4.345 4.320 0.023 0.000 0.217 344 A C 2.021 179.684 177.584 0.133 0.000 1.175 344 A CA 1.390 53.497 52.037 0.117 0.000 0.627 344 A CB -0.714 18.346 19.000 0.099 0.000 0.815 344 A HN 0.786 nan 8.150 nan 0.000 0.443 345 F N 0.749 120.719 119.950 0.034 0.000 2.126 345 F HA -0.181 4.361 4.527 0.024 0.000 0.299 345 F C 2.049 177.760 175.800 -0.148 0.000 1.096 345 F CA 2.081 60.054 58.000 -0.045 0.000 1.255 345 F CB -0.298 38.686 39.000 -0.027 0.000 0.997 345 F HN 0.027 nan 8.300 nan 0.000 0.479 346 V N 0.996 120.763 119.914 -0.245 0.000 2.261 346 V HA -0.313 3.820 4.120 0.023 0.000 0.246 346 V C 2.262 178.171 176.094 -0.308 0.000 1.047 346 V CA 2.458 64.584 62.300 -0.291 0.000 1.015 346 V CB -0.822 31.053 31.823 0.087 0.000 0.642 346 V HN 0.381 nan 8.190 nan 0.000 0.446 347 E N -0.146 119.983 120.200 -0.118 0.000 2.118 347 E HA -0.200 4.164 4.350 0.023 0.000 0.195 347 E C 2.236 178.738 176.600 -0.163 0.000 0.992 347 E CA 1.863 58.218 56.400 -0.074 0.000 0.804 347 E CB -0.357 29.356 29.700 0.022 0.000 0.741 347 E HN 0.615 nan 8.360 nan 0.000 0.458 348 T N 0.558 114.990 114.554 -0.204 0.000 2.674 348 T HA -0.161 4.202 4.350 0.023 0.000 0.265 348 T C 2.191 176.646 174.700 -0.408 0.000 1.039 348 T CA 1.920 63.894 62.100 -0.210 0.000 1.150 348 T CB -0.269 68.550 68.868 -0.081 0.000 0.864 348 T HN 0.201 nan 8.240 nan 0.000 0.427 349 V N -1.364 118.089 119.914 -0.767 0.000 2.403 349 V HA 0.216 4.349 4.120 0.023 0.000 0.239 349 V C 1.962 177.534 176.094 -0.871 0.000 1.041 349 V CA 0.889 62.585 62.300 -1.007 0.000 1.051 349 V CB -1.120 29.647 31.823 -1.761 0.000 0.704 349 V HN 0.305 nan 8.190 nan 0.000 0.472 350 F N 2.325 121.895 119.950 -0.635 0.000 2.664 350 F HA 0.473 5.014 4.527 0.022 0.000 0.296 350 F C 2.354 177.733 175.800 -0.702 0.000 1.125 350 F CA 0.707 58.337 58.000 -0.616 0.000 1.444 350 F CB -0.798 37.784 39.000 -0.697 0.000 1.114 350 F HN 0.293 nan 8.300 nan 0.000 0.576 351 G N -0.935 107.613 108.800 -0.420 0.000 2.662 351 G HA2 0.351 4.324 3.960 0.023 0.000 0.212 351 G HA3 0.351 4.324 3.960 0.023 0.000 0.212 351 G C 1.714 176.597 174.900 -0.029 0.000 1.141 351 G CA 0.622 45.656 45.100 -0.110 0.000 0.797 351 G HN 0.549 nan 8.290 nan 0.000 0.531 352 G N 0.341 109.079 108.800 -0.104 0.000 2.812 352 G HA2 -0.274 3.700 3.960 0.023 0.000 0.219 352 G HA3 -0.274 3.700 3.960 0.023 0.000 0.219 352 G C 0.503 175.369 174.900 -0.057 0.000 1.275 352 G CA 0.252 45.313 45.100 -0.066 0.000 0.769 352 G HN 0.579 nan 8.290 nan 0.000 0.527 353 K N 3.310 123.695 120.400 -0.025 0.000 2.292 353 K HA 0.453 4.786 4.320 0.023 0.000 0.290 353 K C -2.312 174.291 176.600 0.006 0.000 1.083 353 K CA -1.244 55.042 56.287 -0.002 0.000 0.918 353 K CB 1.478 33.992 32.500 0.023 0.000 1.089 353 K HN 0.306 nan 8.250 nan 0.000 0.473 354 P HA 0.157 nan 4.420 nan 0.000 0.274 354 P C -0.708 176.734 177.300 0.236 0.000 1.231 354 P CA -0.448 62.694 63.100 0.069 0.000 0.790 354 P CB 0.987 32.642 31.700 -0.076 0.000 0.951 355 R N 1.123 121.842 120.500 0.365 0.000 2.561 355 R HA 0.628 4.981 4.340 0.023 0.000 0.266 355 R C -1.673 174.661 176.300 0.057 0.000 1.091 355 R CA -0.685 55.545 56.100 0.218 0.000 0.927 355 R CB 2.424 32.787 30.300 0.106 0.000 1.240 355 R HN 0.592 nan 8.270 nan 0.000 0.449 356 A N 2.201 124.897 122.820 -0.207 0.000 2.337 356 A HA 0.560 4.894 4.320 0.023 0.000 0.329 356 A C -0.403 177.086 177.584 -0.158 0.000 1.146 356 A CA -0.427 51.373 52.037 -0.394 0.000 0.800 356 A CB 1.317 19.893 19.000 -0.706 0.000 1.220 356 A HN 0.574 nan 8.150 nan 0.000 0.472 357 T N 1.870 116.359 114.554 -0.109 0.000 2.814 357 T HA 0.140 4.503 4.350 0.023 0.000 0.297 357 T C -0.215 174.382 174.700 -0.173 0.000 0.956 357 T CA 0.374 62.384 62.100 -0.150 0.000 1.123 357 T CB 0.231 68.968 68.868 -0.218 0.000 0.902 357 T HN 0.584 nan 8.240 nan 0.000 0.528 358 D N 1.966 122.270 120.400 -0.159 0.000 2.374 358 D HA 0.085 4.739 4.640 0.023 0.000 0.240 358 D C 0.693 176.911 176.300 -0.138 0.000 1.229 358 D CA -0.083 53.865 54.000 -0.086 0.000 0.895 358 D CB 0.464 41.235 40.800 -0.049 0.000 1.046 358 D HN 0.578 nan 8.370 nan 0.000 0.498 359 H N 0.503 119.564 119.070 -0.014 0.000 2.535 359 H HA 0.053 4.622 4.556 0.022 0.000 0.273 359 H C 0.725 176.051 175.328 -0.003 0.000 0.983 359 H CA 0.587 56.631 56.048 -0.007 0.000 1.238 359 H CB 0.394 30.151 29.762 -0.008 0.000 1.412 359 H HN 0.304 nan 8.280 nan 0.000 0.562 360 T N -0.890 113.720 114.554 0.093 0.000 2.913 360 T HA 0.224 4.587 4.350 0.023 0.000 0.287 360 T C 0.239 174.956 174.700 0.029 0.000 1.008 360 T CA -1.008 61.126 62.100 0.057 0.000 1.067 360 T CB 1.273 70.171 68.868 0.050 0.000 0.996 360 T HN 0.270 nan 8.240 nan 0.000 0.513 361 K N -0.026 120.386 120.400 0.021 0.000 3.150 361 K HA -0.098 4.236 4.320 0.023 0.000 0.267 361 K C -0.727 175.874 176.600 0.001 0.000 1.028 361 K CA 0.134 56.425 56.287 0.006 0.000 0.753 361 K CB -1.965 30.539 32.500 0.007 0.000 1.288 361 K HN 0.531 nan 8.250 nan 0.000 0.473 362 V N 1.065 120.982 119.914 0.004 0.000 2.350 362 V HA 0.428 4.562 4.120 0.023 0.000 0.276 362 V C 0.698 176.796 176.094 0.008 0.000 1.028 362 V CA -0.444 61.858 62.300 0.003 0.000 0.860 362 V CB 1.407 33.232 31.823 0.004 0.000 0.990 362 V HN 0.418 nan 8.190 nan 0.000 0.453 363 A N 5.187 128.011 122.820 0.007 0.000 2.454 363 A HA 0.573 4.907 4.320 0.023 0.000 0.260 363 A C 0.319 177.923 177.584 0.034 0.000 1.106 363 A CA -0.060 51.983 52.037 0.011 0.000 0.780 363 A CB -0.108 18.895 19.000 0.005 0.000 1.044 363 A HN 1.279 nan 8.150 nan 0.000 0.498 364 C N 0.446 119.779 119.300 0.056 0.000 3.213 364 C HA 1.020 5.493 4.460 0.023 0.000 0.319 364 C C 0.086 175.130 174.990 0.091 0.000 1.386 364 C CA -0.112 58.964 59.018 0.097 0.000 1.494 364 C CB 1.096 28.928 27.740 0.153 0.000 1.905 364 C HN 1.730 nan 8.230 nan 0.000 0.456 365 A N 0.010 122.879 122.820 0.081 0.000 2.527 365 A HA 0.878 5.211 4.320 0.023 0.000 0.293 365 A C -1.392 176.162 177.584 -0.049 0.000 1.117 365 A CA -0.515 51.461 52.037 -0.102 0.000 0.723 365 A CB 1.433 20.177 19.000 -0.427 0.000 1.313 365 A HN 1.660 nan 8.150 nan 0.000 0.411 366 V N 0.778 120.552 119.914 -0.234 0.000 2.407 366 V HA 0.350 4.484 4.120 0.023 0.000 0.291 366 V C -1.075 174.842 176.094 -0.294 0.000 1.018 366 V CA -0.096 62.104 62.300 -0.166 0.000 0.842 366 V CB 0.888 32.506 31.823 -0.341 0.000 0.996 366 V HN 0.709 nan 8.190 nan 0.000 0.426 367 F N 2.561 122.514 119.950 0.004 0.000 2.669 367 F HA 0.267 4.807 4.527 0.022 0.000 0.353 367 F C 1.374 177.136 175.800 -0.063 0.000 1.192 367 F CA -0.033 57.947 58.000 -0.033 0.000 1.317 367 F CB -0.191 38.792 39.000 -0.028 0.000 1.652 367 F HN 0.459 nan 8.300 nan 0.000 0.608 368 S N 0.826 116.519 115.700 -0.012 0.000 2.624 368 S HA 0.160 4.644 4.470 0.023 0.000 0.263 368 S C 1.660 176.247 174.600 -0.022 0.000 1.287 368 S CA -0.852 57.324 58.200 -0.039 0.000 0.990 368 S CB 1.332 64.465 63.200 -0.112 0.000 0.950 368 S HN 0.211 nan 8.310 nan 0.000 0.561 369 I N 1.713 122.271 120.570 -0.020 0.000 2.163 369 I HA -0.035 4.148 4.170 0.023 0.000 0.243 369 I C -1.635 174.464 176.117 -0.030 0.000 1.085 369 I CA 0.777 62.070 61.300 -0.012 0.000 1.347 369 I CB -2.451 35.552 38.000 0.005 0.000 1.044 369 I HN 0.403 nan 8.210 nan 0.000 0.408 370 P HA 0.288 nan 4.420 nan 0.000 0.291 370 P C -2.518 174.702 177.300 -0.133 0.000 1.378 370 P CA -1.886 61.157 63.100 -0.096 0.000 0.853 370 P CB 0.605 32.236 31.700 -0.114 0.000 1.002 371 P HA 0.231 nan 4.420 nan 0.000 0.272 371 P C -0.151 177.004 177.300 -0.242 0.000 1.223 371 P CA 0.048 63.036 63.100 -0.186 0.000 0.784 371 P CB 0.698 32.297 31.700 -0.169 0.000 0.923 372 I N 0.598 121.003 120.570 -0.275 0.000 2.562 372 I HA 0.623 4.807 4.170 0.023 0.000 0.301 372 I C 0.669 176.672 176.117 -0.190 0.000 1.003 372 I CA -0.501 60.656 61.300 -0.239 0.000 1.127 372 I CB 2.037 39.868 38.000 -0.281 0.000 1.304 372 I HN 0.327 nan 8.210 nan 0.000 0.446 373 G N 2.798 111.532 108.800 -0.111 0.000 2.760 373 G HA2 0.588 4.562 3.960 0.023 0.000 0.285 373 G HA3 0.588 4.562 3.960 0.023 0.000 0.285 373 G C -0.722 174.177 174.900 -0.002 0.000 1.496 373 G CA -0.360 44.704 45.100 -0.059 0.000 1.026 373 G HN 0.613 nan 8.290 nan 0.000 0.536 374 T N -1.569 113.012 114.554 0.044 0.000 2.908 374 T HA 0.701 5.064 4.350 0.023 0.000 0.290 374 T C -0.799 173.861 174.700 -0.067 0.000 1.034 374 T CA -1.086 61.011 62.100 -0.006 0.000 1.010 374 T CB 2.039 71.013 68.868 0.177 0.000 1.068 374 T HN 1.026 nan 8.240 nan 0.000 0.481 375 C N 1.976 121.161 119.300 -0.190 0.000 2.832 375 C HA 0.815 5.289 4.460 0.023 0.000 0.383 375 C C 0.751 175.644 174.990 -0.161 0.000 1.046 375 C CA 1.191 60.137 59.018 -0.121 0.000 1.242 375 C CB 0.124 27.824 27.740 -0.067 0.000 1.693 375 C HN 1.940 nan 8.230 nan 0.000 0.497 376 G N 5.827 114.576 108.800 -0.085 0.000 2.508 376 G HA2 -0.062 3.912 3.960 0.023 0.000 0.220 376 G HA3 -0.062 3.912 3.960 0.023 0.000 0.220 376 G C -0.557 174.342 174.900 -0.003 0.000 1.287 376 G CA -0.124 44.947 45.100 -0.049 0.000 0.916 376 G HN 0.972 nan 8.290 nan 0.000 0.574 377 M N 1.698 121.317 119.600 0.032 0.000 2.288 377 M HA 0.475 4.969 4.480 0.023 0.000 0.334 377 M C 1.420 177.834 176.300 0.190 0.000 1.150 377 M CA 0.098 55.441 55.300 0.072 0.000 1.118 377 M CB 1.407 34.023 32.600 0.028 0.000 1.501 377 M HN 0.961 nan 8.290 nan 0.000 0.462 378 T N -1.906 112.699 114.554 0.084 0.000 2.771 378 T HA 0.217 4.580 4.350 0.023 0.000 0.290 378 T C 0.869 175.519 174.700 -0.083 0.000 1.005 378 T CA -0.616 61.455 62.100 -0.048 0.000 0.944 378 T CB 0.707 69.503 68.868 -0.120 0.000 1.147 378 T HN 0.684 nan 8.240 nan 0.000 0.534 379 E N 0.467 120.580 120.200 -0.145 0.000 2.017 379 E HA -0.160 4.203 4.350 0.023 0.000 0.193 379 E C 2.231 178.637 176.600 -0.322 0.000 0.997 379 E CA 1.398 57.656 56.400 -0.237 0.000 0.804 379 E CB -0.185 29.433 29.700 -0.137 0.000 0.757 379 E HN 0.681 nan 8.360 nan 0.000 0.448 380 E N 0.926 121.014 120.200 -0.187 0.000 2.070 380 E HA -0.224 4.139 4.350 0.023 0.000 0.197 380 E C 1.906 178.446 176.600 -0.100 0.000 1.004 380 E CA 1.287 57.609 56.400 -0.130 0.000 0.805 380 E CB -0.113 29.558 29.700 -0.049 0.000 0.744 380 E HN 0.262 nan 8.360 nan 0.000 0.451 381 E N -0.357 119.802 120.200 -0.068 0.000 2.072 381 E HA -0.095 4.269 4.350 0.023 0.000 0.190 381 E C 1.915 178.518 176.600 0.005 0.000 0.982 381 E CA 0.834 57.222 56.400 -0.020 0.000 0.803 381 E CB -0.060 29.638 29.700 -0.003 0.000 0.755 381 E HN 0.251 nan 8.360 nan 0.000 0.453 382 A N 0.827 123.628 122.820 -0.031 0.000 2.014 382 A HA 0.037 4.371 4.320 0.023 0.000 0.218 382 A C 2.217 179.816 177.584 0.024 0.000 1.163 382 A CA 1.319 53.361 52.037 0.008 0.000 0.652 382 A CB -0.313 18.627 19.000 -0.099 0.000 0.808 382 A HN 0.349 nan 8.150 nan 0.000 0.449 383 A N -0.513 122.237 122.820 -0.117 0.000 2.067 383 A HA 0.008 4.341 4.320 0.023 0.000 0.217 383 A C 2.058 179.658 177.584 0.027 0.000 1.156 383 A CA 1.162 53.146 52.037 -0.088 0.000 0.683 383 A CB -0.195 18.603 19.000 -0.337 0.000 0.808 383 A HN 0.323 nan 8.150 nan 0.000 0.455 384 K N 0.765 121.176 120.400 0.019 0.000 2.001 384 K HA -0.132 4.202 4.320 0.023 0.000 0.208 384 K C 0.337 176.964 176.600 0.045 0.000 1.048 384 K CA 1.719 58.027 56.287 0.034 0.000 0.932 384 K CB -0.383 32.130 32.500 0.022 0.000 0.715 384 K HN 0.772 nan 8.250 nan 0.000 0.437 385 N N -1.241 117.499 118.700 0.067 0.000 2.480 385 N HA 0.086 4.839 4.740 0.023 0.000 0.281 385 N C -1.092 174.380 175.510 -0.065 0.000 1.381 385 N CA -0.391 52.660 53.050 0.001 0.000 0.903 385 N CB 0.013 38.478 38.487 -0.036 0.000 1.274 385 N HN -0.041 nan 8.380 nan 0.000 0.505 386 Y N 0.295 120.604 120.300 0.014 0.000 2.504 386 Y HA 0.216 4.780 4.550 0.022 0.000 0.344 386 Y C 1.155 177.079 175.900 0.041 0.000 1.023 386 Y CA -1.077 57.038 58.100 0.025 0.000 1.020 386 Y CB 1.795 40.270 38.460 0.025 0.000 1.282 386 Y HN -0.012 nan 8.280 nan 0.000 0.454 387 E N 0.451 120.763 120.200 0.187 0.000 2.007 387 E HA -0.096 4.267 4.350 0.023 0.000 0.203 387 E C -0.388 176.304 176.600 0.153 0.000 1.020 387 E CA 1.418 57.896 56.400 0.131 0.000 0.845 387 E CB -0.471 29.287 29.700 0.096 0.000 0.779 387 E HN 0.494 nan 8.360 nan 0.000 0.466 388 T N 1.550 116.207 114.554 0.173 0.000 2.881 388 T HA 0.531 4.895 4.350 0.023 0.000 0.290 388 T C -0.502 174.313 174.700 0.191 0.000 1.000 388 T CA -0.675 61.526 62.100 0.168 0.000 0.978 388 T CB 2.222 71.152 68.868 0.104 0.000 0.997 388 T HN 0.275 nan 8.240 nan 0.000 0.443 389 V N -0.181 119.874 119.914 0.236 0.000 2.588 389 V HA 0.989 5.122 4.120 0.023 0.000 0.304 389 V C -0.168 176.087 176.094 0.267 0.000 1.042 389 V CA -1.380 61.035 62.300 0.191 0.000 0.877 389 V CB 1.254 33.131 31.823 0.089 0.000 0.996 389 V HN 1.112 nan 8.190 nan 0.000 0.425 390 A N 3.715 126.640 122.820 0.174 0.000 2.306 390 A HA 0.840 5.174 4.320 0.023 0.000 0.314 390 A C -0.379 177.075 177.584 -0.216 0.000 1.164 390 A CA -0.639 51.351 52.037 -0.078 0.000 0.822 390 A CB 1.389 20.364 19.000 -0.041 0.000 1.130 390 A HN 1.291 nan 8.150 nan 0.000 0.496 391 V N 3.421 123.009 119.914 -0.544 0.000 2.350 391 V HA 0.289 4.423 4.120 0.023 0.000 0.285 391 V C -1.264 174.494 176.094 -0.560 0.000 1.014 391 V CA -0.286 61.734 62.300 -0.467 0.000 0.831 391 V CB 0.372 31.783 31.823 -0.687 0.000 1.000 391 V HN 0.748 nan 8.190 nan 0.000 0.433 392 Y N 3.011 123.188 120.300 -0.204 0.000 2.320 392 Y HA 0.760 5.323 4.550 0.022 0.000 0.334 392 Y C 0.481 176.345 175.900 -0.060 0.000 1.055 392 Y CA -0.408 57.619 58.100 -0.121 0.000 1.143 392 Y CB 1.800 40.238 38.460 -0.037 0.000 1.193 392 Y HN 0.705 nan 8.280 nan 0.000 0.477 393 A N 1.928 124.802 122.820 0.089 0.000 2.475 393 A HA 0.813 5.147 4.320 0.023 0.000 0.301 393 A C -0.948 176.711 177.584 0.125 0.000 1.059 393 A CA -0.671 51.424 52.037 0.098 0.000 0.710 393 A CB 1.915 20.951 19.000 0.059 0.000 1.288 393 A HN 0.554 nan 8.150 nan 0.000 0.408 394 S N 0.516 116.311 115.700 0.158 0.000 2.626 394 S HA 0.644 5.128 4.470 0.023 0.000 0.275 394 S C -1.234 173.527 174.600 0.268 0.000 1.175 394 S CA -0.236 58.084 58.200 0.200 0.000 0.982 394 S CB 1.060 64.384 63.200 0.207 0.000 1.093 394 S HN 1.007 nan 8.310 nan 0.000 0.472 395 S N 4.017 119.866 115.700 0.248 0.000 2.502 395 S HA 0.899 5.382 4.470 0.023 0.000 0.304 395 S C -1.143 173.653 174.600 0.327 0.000 1.097 395 S CA -0.614 57.721 58.200 0.225 0.000 1.045 395 S CB 0.781 64.044 63.200 0.105 0.000 1.019 395 S HN 0.730 nan 8.310 nan 0.000 0.481 396 F N -0.847 119.166 119.950 0.106 0.000 2.641 396 F HA 0.652 5.192 4.527 0.023 0.000 0.308 396 F C -0.686 175.173 175.800 0.099 0.000 1.105 396 F CA -0.864 57.186 58.000 0.083 0.000 0.964 396 F CB 0.592 39.628 39.000 0.060 0.000 1.294 396 F HN 0.269 nan 8.300 nan 0.000 0.442 397 T N 3.799 118.424 114.554 0.118 0.000 2.743 397 T HA 0.440 4.804 4.350 0.023 0.000 0.293 397 T C -2.581 172.215 174.700 0.160 0.000 0.945 397 T CA -1.020 61.113 62.100 0.055 0.000 1.030 397 T CB 0.779 69.688 68.868 0.068 0.000 0.912 397 T HN 0.368 nan 8.240 nan 0.000 0.483 398 P HA 0.130 nan 4.420 nan 0.000 0.265 398 P C 0.917 178.295 177.300 0.131 0.000 1.193 398 P CA -0.142 63.055 63.100 0.162 0.000 0.765 398 P CB 0.524 32.301 31.700 0.127 0.000 0.823 399 L N 2.457 123.739 121.223 0.098 0.000 2.127 399 L HA -0.234 4.120 4.340 0.023 0.000 0.211 399 L C 2.249 179.159 176.870 0.067 0.000 1.089 399 L CA 1.685 56.572 54.840 0.079 0.000 0.757 399 L CB -0.606 41.491 42.059 0.064 0.000 0.899 399 L HN 0.504 nan 8.230 nan 0.000 0.434 400 M N -2.446 117.177 119.600 0.039 0.000 2.279 400 M HA -0.176 4.318 4.480 0.023 0.000 0.264 400 M C 1.733 178.061 176.300 0.046 0.000 1.062 400 M CA 1.707 57.057 55.300 0.083 0.000 1.099 400 M CB -0.708 31.918 32.600 0.043 0.000 1.394 400 M HN 0.095 nan 8.290 nan 0.000 0.426 401 H N 1.036 120.162 119.070 0.093 0.000 2.556 401 H HA 0.132 4.701 4.556 0.022 0.000 0.268 401 H C 0.929 176.270 175.328 0.022 0.000 0.996 401 H CA 0.596 56.675 56.048 0.052 0.000 1.157 401 H CB -0.302 29.460 29.762 0.001 0.000 1.355 401 H HN 0.560 nan 8.280 nan 0.000 0.597 402 N N 0.139 118.901 118.700 0.103 0.000 2.446 402 N HA -0.002 4.751 4.740 0.023 0.000 0.179 402 N C 1.787 177.281 175.510 -0.027 0.000 1.054 402 N CA 0.359 53.433 53.050 0.041 0.000 0.905 402 N CB 0.513 39.018 38.487 0.030 0.000 0.973 402 N HN 0.412 nan 8.380 nan 0.000 0.448 403 I N -0.144 120.368 120.570 -0.098 0.000 3.039 403 I HA -0.074 4.110 4.170 0.023 0.000 0.270 403 I C 2.056 178.023 176.117 -0.248 0.000 1.150 403 I CA 0.411 61.531 61.300 -0.299 0.000 1.448 403 I CB -0.083 37.501 38.000 -0.693 0.000 1.197 403 I HN 0.039 nan 8.210 nan 0.000 0.450 404 S N 0.610 116.280 115.700 -0.051 0.000 2.447 404 S HA -0.012 4.472 4.470 0.023 0.000 0.233 404 S C 1.830 176.522 174.600 0.154 0.000 1.006 404 S CA 1.086 59.394 58.200 0.180 0.000 0.957 404 S CB -0.046 63.383 63.200 0.381 0.000 0.773 404 S HN 0.638 nan 8.310 nan 0.000 0.507 405 G N 0.334 109.206 108.800 0.119 0.000 2.258 405 G HA2 -0.248 3.725 3.960 0.023 0.000 0.233 405 G HA3 -0.248 3.725 3.960 0.023 0.000 0.233 405 G C 0.434 175.414 174.900 0.132 0.000 1.006 405 G CA 0.141 45.302 45.100 0.103 0.000 0.620 405 G HN 0.738 nan 8.290 nan 0.000 0.511 406 S N 1.286 117.083 115.700 0.162 0.000 4.120 406 S HA 0.304 4.787 4.470 0.023 0.000 0.215 406 S C 1.302 175.782 174.600 -0.199 0.000 1.347 406 S CA 0.322 58.545 58.200 0.038 0.000 0.889 406 S CB 0.591 63.742 63.200 -0.081 0.000 1.585 406 S HN 0.528 nan 8.310 nan 0.000 0.447 407 K N 1.224 121.626 120.400 0.003 0.000 2.486 407 K HA -0.053 4.280 4.320 0.023 0.000 0.194 407 K C 1.900 178.457 176.600 -0.071 0.000 1.033 407 K CA 0.520 56.789 56.287 -0.029 0.000 1.004 407 K CB -0.016 32.508 32.500 0.040 0.000 0.798 407 K HN 0.674 nan 8.250 nan 0.000 0.495 408 H N -0.082 118.919 119.070 -0.114 0.000 2.470 408 H HA 0.057 4.626 4.556 0.022 0.000 0.289 408 H C -0.009 175.223 175.328 -0.160 0.000 1.033 408 H CA 0.393 56.375 56.048 -0.110 0.000 1.331 408 H CB -0.088 29.621 29.762 -0.087 0.000 1.414 408 H HN -0.105 nan 8.280 nan 0.000 0.545 409 K N 2.220 122.112 120.400 -0.846 0.000 2.095 409 K HA 0.048 4.381 4.320 0.023 0.000 0.258 409 K C -0.267 176.101 176.600 -0.387 0.000 1.120 409 K CA 0.111 55.990 56.287 -0.680 0.000 1.026 409 K CB 0.366 32.277 32.500 -0.981 0.000 1.256 409 K HN 0.404 nan 8.250 nan 0.000 0.360 410 E N 2.937 122.991 120.200 -0.243 0.000 2.134 410 E HA 0.128 4.491 4.350 0.023 0.000 0.278 410 E C -1.167 175.302 176.600 -0.218 0.000 0.959 410 E CA -0.675 55.613 56.400 -0.185 0.000 0.783 410 E CB 0.687 30.315 29.700 -0.120 0.000 1.095 410 E HN 0.263 nan 8.360 nan 0.000 0.399 411 F N 4.888 124.548 119.950 -0.483 0.000 2.427 411 F HA 0.263 4.803 4.527 0.023 0.000 0.352 411 F C -0.149 175.389 175.800 -0.437 0.000 1.100 411 F CA -0.050 57.617 58.000 -0.555 0.000 1.191 411 F CB 0.686 39.136 39.000 -0.917 0.000 1.128 411 F HN 0.408 nan 8.300 nan 0.000 0.533 412 M N 8.043 127.433 119.600 -0.350 0.000 2.327 412 M HA 0.565 5.059 4.480 0.023 0.000 0.298 412 M C -1.954 174.349 176.300 0.005 0.000 1.065 412 M CA -0.430 54.831 55.300 -0.065 0.000 0.916 412 M CB 1.520 34.058 32.600 -0.104 0.000 1.630 412 M HN 0.516 nan 8.290 nan 0.000 0.442 413 I N 4.645 125.341 120.570 0.210 0.000 2.498 413 I HA 0.543 4.726 4.170 0.023 0.000 0.290 413 I C -0.742 175.481 176.117 0.177 0.000 1.032 413 I CA -0.817 60.609 61.300 0.210 0.000 1.073 413 I CB 2.023 40.202 38.000 0.299 0.000 1.251 413 I HN 0.651 nan 8.210 nan 0.000 0.426 414 R N 7.005 127.608 120.500 0.172 0.000 2.473 414 R HA 0.619 4.973 4.340 0.023 0.000 0.303 414 R C -1.281 175.148 176.300 0.215 0.000 1.002 414 R CA -0.672 55.533 56.100 0.176 0.000 0.884 414 R CB 2.001 32.385 30.300 0.139 0.000 1.173 414 R HN 0.558 nan 8.270 nan 0.000 0.464 415 I N 4.120 124.811 120.570 0.201 0.000 2.359 415 I HA 0.411 4.595 4.170 0.023 0.000 0.294 415 I C 0.056 176.287 176.117 0.189 0.000 0.987 415 I CA -0.829 60.578 61.300 0.178 0.000 1.225 415 I CB 1.491 39.562 38.000 0.119 0.000 1.366 415 I HN 0.420 nan 8.210 nan 0.000 0.466 416 I N 5.503 126.150 120.570 0.129 0.000 2.382 416 I HA 0.292 4.476 4.170 0.023 0.000 0.285 416 I C 0.107 176.233 176.117 0.016 0.000 1.007 416 I CA -0.200 61.147 61.300 0.079 0.000 1.142 416 I CB 1.691 39.726 38.000 0.058 0.000 1.289 416 I HN 0.608 nan 8.210 nan 0.000 0.453 417 T N 1.286 115.871 114.554 0.052 0.000 2.912 417 T HA 0.403 4.766 4.350 0.023 0.000 0.288 417 T C -0.303 174.373 174.700 -0.041 0.000 1.030 417 T CA -0.958 61.138 62.100 -0.006 0.000 1.020 417 T CB 1.705 70.617 68.868 0.074 0.000 1.056 417 T HN 0.387 nan 8.240 nan 0.000 0.480 418 N N 1.510 120.131 118.700 -0.132 0.000 2.452 418 N HA 0.066 4.820 4.740 0.023 0.000 0.266 418 N C 1.058 176.595 175.510 0.046 0.000 1.175 418 N CA -0.094 52.895 53.050 -0.102 0.000 0.945 418 N CB 0.788 39.176 38.487 -0.166 0.000 1.063 418 N HN 0.713 nan 8.380 nan 0.000 0.472 419 E N 2.116 122.382 120.200 0.110 0.000 2.268 419 E HA -0.103 4.260 4.350 0.023 0.000 0.195 419 E C 0.880 177.542 176.600 0.104 0.000 0.995 419 E CA 0.534 57.023 56.400 0.149 0.000 0.836 419 E CB 0.222 30.032 29.700 0.182 0.000 0.763 419 E HN 0.679 nan 8.360 nan 0.000 0.491 420 S N 1.677 117.434 115.700 0.095 0.000 2.363 420 S HA -0.180 4.303 4.470 0.023 0.000 0.218 420 S C 1.561 176.199 174.600 0.063 0.000 1.035 420 S CA 1.811 60.057 58.200 0.077 0.000 1.043 420 S CB -0.281 62.975 63.200 0.093 0.000 0.986 420 S HN 0.464 nan 8.310 nan 0.000 0.423 421 N N 0.033 118.768 118.700 0.059 0.000 2.250 421 N HA 0.164 4.917 4.740 0.023 0.000 0.190 421 N C 0.975 176.500 175.510 0.025 0.000 1.116 421 N CA 1.058 54.131 53.050 0.039 0.000 0.881 421 N CB 0.227 38.733 38.487 0.033 0.000 1.006 421 N HN 0.533 nan 8.380 nan 0.000 0.491 422 G N 0.712 109.530 108.800 0.029 0.000 2.131 422 G HA2 -0.275 3.699 3.960 0.023 0.000 0.223 422 G HA3 -0.275 3.699 3.960 0.023 0.000 0.223 422 G C -0.463 174.398 174.900 -0.064 0.000 0.990 422 G CA 0.100 45.207 45.100 0.013 0.000 0.671 422 G HN 0.582 nan 8.290 nan 0.000 0.521 423 E N 0.568 120.728 120.200 -0.066 0.000 2.344 423 E HA 0.368 4.731 4.350 0.023 0.000 0.270 423 E C 0.617 177.123 176.600 -0.156 0.000 1.021 423 E CA -0.490 55.844 56.400 -0.109 0.000 0.887 423 E CB 0.705 30.366 29.700 -0.064 0.000 0.997 423 E HN 0.125 nan 8.360 nan 0.000 0.429 424 V N 7.500 127.285 119.914 -0.216 0.000 2.421 424 V HA -0.040 4.094 4.120 0.023 0.000 0.271 424 V C 1.120 177.127 176.094 -0.145 0.000 1.031 424 V CA 0.410 62.577 62.300 -0.221 0.000 1.032 424 V CB 0.358 31.968 31.823 -0.355 0.000 1.009 424 V HN 0.723 nan 8.190 nan 0.000 0.477 425 L N 4.239 125.380 121.223 -0.137 0.000 2.463 425 L HA 0.493 4.846 4.340 0.023 0.000 0.219 425 L C 1.055 177.883 176.870 -0.071 0.000 1.088 425 L CA 0.539 55.301 54.840 -0.130 0.000 0.849 425 L CB 0.101 42.013 42.059 -0.245 0.000 1.012 425 L HN 0.742 nan 8.230 nan 0.000 0.468 426 G N -0.204 108.566 108.800 -0.052 0.000 2.755 426 G HA2 0.544 4.518 3.960 0.023 0.000 0.297 426 G HA3 0.544 4.518 3.960 0.023 0.000 0.297 426 G C -1.827 173.015 174.900 -0.097 0.000 1.441 426 G CA -0.281 44.777 45.100 -0.070 0.000 0.964 426 G HN -0.269 nan 8.290 nan 0.000 0.540 427 V N 3.019 122.760 119.914 -0.289 0.000 2.577 427 V HA 0.595 4.728 4.120 0.023 0.000 0.303 427 V C -0.954 174.878 176.094 -0.436 0.000 1.042 427 V CA -0.870 61.325 62.300 -0.174 0.000 0.872 427 V CB 1.811 33.636 31.823 0.004 0.000 0.998 427 V HN 0.807 nan 8.190 nan 0.000 0.423 428 H N 5.320 124.422 119.070 0.054 0.000 2.689 428 H HA 0.664 5.233 4.556 0.022 0.000 0.346 428 H C -0.901 174.427 175.328 0.000 0.000 1.037 428 H CA -0.551 55.517 56.048 0.033 0.000 1.234 428 H CB 2.239 32.024 29.762 0.038 0.000 1.572 428 H HN 0.481 nan 8.280 nan 0.000 0.524 429 M N 2.919 122.541 119.600 0.037 0.000 2.518 429 M HA 0.340 4.834 4.480 0.023 0.000 0.300 429 M C -1.363 174.784 176.300 -0.256 0.000 1.175 429 M CA -1.040 54.188 55.300 -0.121 0.000 0.890 429 M CB 3.290 35.828 32.600 -0.103 0.000 1.710 429 M HN 0.309 nan 8.290 nan 0.000 0.453 430 L N 2.092 123.029 121.223 -0.478 0.000 2.441 430 L HA 0.947 5.301 4.340 0.023 0.000 0.270 430 L C -0.601 175.813 176.870 -0.760 0.000 0.973 430 L CA 0.444 54.999 54.840 -0.474 0.000 0.842 430 L CB 1.721 43.597 42.059 -0.305 0.000 1.239 430 L HN 0.841 nan 8.230 nan 0.000 0.406 431 G N 2.718 111.165 108.800 -0.588 0.000 2.359 431 G HA2 0.140 4.113 3.960 0.023 0.000 0.293 431 G HA3 0.140 4.113 3.960 0.023 0.000 0.293 431 G C -1.871 172.970 174.900 -0.098 0.000 1.300 431 G CA -0.921 43.930 45.100 -0.414 0.000 0.888 431 G HN 0.472 nan 8.290 nan 0.000 0.541 432 D N 0.185 120.663 120.400 0.131 0.000 2.414 432 D HA 0.488 5.141 4.640 0.023 0.000 0.242 432 D C 1.181 177.617 176.300 0.227 0.000 1.129 432 D CA 1.326 55.407 54.000 0.136 0.000 0.885 432 D CB 1.163 42.031 40.800 0.113 0.000 1.198 432 D HN 0.861 nan 8.370 nan 0.000 0.437 433 S N -0.201 115.570 115.700 0.119 0.000 2.929 433 S HA -0.299 4.185 4.470 0.023 0.000 0.271 433 S C 1.541 176.212 174.600 0.119 0.000 1.295 433 S CA 0.875 59.139 58.200 0.107 0.000 1.277 433 S CB -1.302 61.952 63.200 0.089 0.000 1.557 433 S HN 0.685 nan 8.310 nan 0.000 0.666 434 A N 1.588 124.474 122.820 0.111 0.000 1.917 434 A HA -0.062 4.271 4.320 0.023 0.000 0.219 434 A C -0.035 177.532 177.584 -0.028 0.000 1.182 434 A CA 2.199 54.256 52.037 0.034 0.000 0.633 434 A CB -1.644 17.276 19.000 -0.134 0.000 0.819 434 A HN 0.555 nan 8.150 nan 0.000 0.448 435 P HA -0.096 nan 4.420 nan 0.000 0.220 435 P C 1.139 178.433 177.300 -0.010 0.000 1.148 435 P CA 0.999 64.032 63.100 -0.112 0.000 0.803 435 P CB 0.043 31.598 31.700 -0.241 0.000 0.782 436 E N -0.513 119.699 120.200 0.021 0.000 2.076 436 E HA -0.030 4.334 4.350 0.023 0.000 0.190 436 E C 2.090 178.700 176.600 0.017 0.000 0.979 436 E CA 0.883 57.301 56.400 0.029 0.000 0.807 436 E CB -0.625 29.095 29.700 0.032 0.000 0.761 436 E HN 0.334 nan 8.360 nan 0.000 0.454 437 I N 0.816 121.401 120.570 0.025 0.000 2.252 437 I HA -0.214 3.969 4.170 0.023 0.000 0.245 437 I C 2.458 178.574 176.117 -0.002 0.000 1.102 437 I CA 0.523 61.833 61.300 0.015 0.000 1.385 437 I CB -0.163 37.873 38.000 0.060 0.000 1.064 437 I HN 0.007 nan 8.210 nan 0.000 0.414 438 I N 0.946 121.517 120.570 0.002 0.000 2.454 438 I HA -0.293 3.891 4.170 0.023 0.000 0.254 438 I C 2.444 178.558 176.117 -0.006 0.000 1.156 438 I CA 1.460 62.755 61.300 -0.009 0.000 1.433 438 I CB -0.372 37.617 38.000 -0.018 0.000 1.082 438 I HN 0.236 nan 8.210 nan 0.000 0.432 439 Q N 0.647 120.447 119.800 0.000 0.000 2.030 439 Q HA -0.198 4.156 4.340 0.023 0.000 0.204 439 Q C 2.278 178.278 176.000 0.001 0.000 0.986 439 Q CA 2.799 58.605 55.803 0.006 0.000 0.843 439 Q CB -0.576 28.170 28.738 0.013 0.000 0.904 439 Q HN 0.613 nan 8.270 nan 0.000 0.420 440 S N -1.155 114.540 115.700 -0.008 0.000 2.489 440 S HA -0.015 4.468 4.470 0.023 0.000 0.228 440 S C 1.941 176.533 174.600 -0.014 0.000 0.995 440 S CA 0.742 58.934 58.200 -0.014 0.000 0.934 440 S CB -0.276 62.908 63.200 -0.027 0.000 0.771 440 S HN 0.196 nan 8.310 nan 0.000 0.522 441 V N 2.475 122.378 119.914 -0.018 0.000 2.358 441 V HA -0.053 4.081 4.120 0.023 0.000 0.246 441 V C 2.833 178.951 176.094 0.040 0.000 1.047 441 V CA 1.883 64.187 62.300 0.008 0.000 1.035 441 V CB -1.569 30.252 31.823 -0.003 0.000 0.658 441 V HN 0.619 nan 8.190 nan 0.000 0.452 442 G N -0.085 108.725 108.800 0.017 0.000 2.450 442 G HA2 -0.220 3.753 3.960 0.023 0.000 0.220 442 G HA3 -0.220 3.753 3.960 0.023 0.000 0.220 442 G C 1.539 176.450 174.900 0.019 0.000 1.130 442 G CA 0.958 46.066 45.100 0.015 0.000 0.760 442 G HN 0.511 nan 8.290 nan 0.000 0.557 443 I N 0.106 120.688 120.570 0.019 0.000 2.226 443 I HA -0.179 4.005 4.170 0.023 0.000 0.245 443 I C 2.719 178.855 176.117 0.032 0.000 1.100 443 I CA 0.569 61.881 61.300 0.019 0.000 1.374 443 I CB -0.347 37.660 38.000 0.013 0.000 1.057 443 I HN 0.174 nan 8.210 nan 0.000 0.413 444 C N 0.324 119.658 119.300 0.056 0.000 2.440 444 C HA -0.099 4.375 4.460 0.023 0.000 0.278 444 C C 2.922 177.947 174.990 0.059 0.000 1.295 444 C CA 0.803 59.873 59.018 0.088 0.000 1.738 444 C CB -0.636 27.226 27.740 0.203 0.000 1.987 444 C HN 0.466 nan 8.230 nan 0.000 0.492 445 M N 0.640 120.270 119.600 0.051 0.000 2.254 445 M HA -0.097 4.396 4.480 0.023 0.000 0.265 445 M C 2.442 178.746 176.300 0.008 0.000 1.066 445 M CA 1.247 56.558 55.300 0.018 0.000 1.123 445 M CB -0.527 32.081 32.600 0.014 0.000 1.388 445 M HN 0.341 nan 8.290 nan 0.000 0.425 446 K N 1.055 121.462 120.400 0.012 0.000 2.155 446 K HA -0.099 4.234 4.320 0.023 0.000 0.203 446 K C 1.654 178.259 176.600 0.008 0.000 1.052 446 K CA 1.289 57.581 56.287 0.008 0.000 0.948 446 K CB -0.235 32.269 32.500 0.006 0.000 0.728 446 K HN 0.340 nan 8.250 nan 0.000 0.448 447 M N 0.406 120.013 119.600 0.012 0.000 2.557 447 M HA 0.007 4.501 4.480 0.023 0.000 0.259 447 M C 0.129 176.430 176.300 0.002 0.000 1.086 447 M CA 1.174 56.480 55.300 0.010 0.000 1.096 447 M CB -0.032 32.578 32.600 0.017 0.000 1.424 447 M HN 0.423 nan 8.290 nan 0.000 0.488 448 G N 1.665 110.463 108.800 -0.004 0.000 2.368 448 G HA2 -0.131 3.843 3.960 0.023 0.000 0.290 448 G HA3 -0.131 3.843 3.960 0.023 0.000 0.290 448 G C -0.184 174.690 174.900 -0.042 0.000 1.098 448 G CA 0.119 45.208 45.100 -0.018 0.000 1.073 448 G HN 0.769 nan 8.290 nan 0.000 0.511 449 A N 0.045 122.826 122.820 -0.064 0.000 2.302 449 A HA 0.822 5.156 4.320 0.023 0.000 0.285 449 A C 0.572 178.017 177.584 -0.232 0.000 1.105 449 A CA 0.011 51.976 52.037 -0.120 0.000 0.816 449 A CB 0.831 19.785 19.000 -0.077 0.000 1.067 449 A HN 0.554 nan 8.150 nan 0.000 0.489 450 K N 0.585 120.826 120.400 -0.265 0.000 2.166 450 K HA 0.394 4.727 4.320 0.023 0.000 0.245 450 K C 0.795 177.098 176.600 -0.495 0.000 0.967 450 K CA -0.705 55.403 56.287 -0.299 0.000 0.863 450 K CB 1.632 34.031 32.500 -0.169 0.000 1.107 450 K HN 0.554 nan 8.250 nan 0.000 0.436 451 I N 1.498 121.800 120.570 -0.446 0.000 2.335 451 I HA -0.281 3.903 4.170 0.023 0.000 0.251 451 I C 1.720 177.616 176.117 -0.367 0.000 1.129 451 I CA 1.772 62.778 61.300 -0.490 0.000 1.402 451 I CB -0.060 37.695 38.000 -0.409 0.000 1.069 451 I HN 0.719 nan 8.210 nan 0.000 0.424 452 S N -0.909 114.607 115.700 -0.308 0.000 2.474 452 S HA -0.124 4.360 4.470 0.023 0.000 0.235 452 S C 1.680 176.019 174.600 -0.434 0.000 0.997 452 S CA 0.988 58.912 58.200 -0.459 0.000 0.949 452 S CB -0.552 62.552 63.200 -0.161 0.000 0.766 452 S HN 0.485 nan 8.310 nan 0.000 0.517 453 D N 0.629 120.867 120.400 -0.271 0.000 2.234 453 D HA 0.072 4.726 4.640 0.023 0.000 0.205 453 D C 1.280 177.619 176.300 0.064 0.000 0.962 453 D CA 0.675 54.614 54.000 -0.102 0.000 0.855 453 D CB -0.154 40.616 40.800 -0.049 0.000 0.951 453 D HN 0.333 nan 8.370 nan 0.000 0.500 454 F N 1.272 121.084 119.950 -0.230 0.000 2.053 454 F HA -0.075 4.465 4.527 0.022 0.000 0.292 454 F C 2.357 178.077 175.800 -0.134 0.000 1.125 454 F CA 0.981 58.889 58.000 -0.154 0.000 1.193 454 F CB -1.474 37.452 39.000 -0.124 0.000 0.996 454 F HN 0.154 nan 8.300 nan 0.000 0.470 455 H N -1.176 117.978 119.070 0.140 0.000 2.562 455 H HA 0.136 4.705 4.556 0.022 0.000 0.272 455 H C 1.350 176.699 175.328 0.036 0.000 1.019 455 H CA 0.737 56.818 56.048 0.054 0.000 1.160 455 H CB -0.773 29.006 29.762 0.029 0.000 1.334 455 H HN 0.123 nan 8.280 nan 0.000 0.611 456 S N -1.628 114.016 115.700 -0.094 0.000 2.539 456 S HA 0.105 4.588 4.470 0.023 0.000 0.221 456 S C 0.464 175.061 174.600 -0.004 0.000 0.987 456 S CA -0.363 57.820 58.200 -0.029 0.000 0.929 456 S CB -0.100 63.045 63.200 -0.092 0.000 0.832 456 S HN 0.288 nan 8.310 nan 0.000 0.492 457 T N 3.570 118.123 114.554 -0.001 0.000 2.780 457 T HA 0.464 4.827 4.350 0.023 0.000 0.294 457 T C 0.126 174.824 174.700 -0.003 0.000 0.949 457 T CA -0.450 61.646 62.100 -0.005 0.000 1.074 457 T CB 0.692 69.550 68.868 -0.018 0.000 0.910 457 T HN 0.272 nan 8.240 nan 0.000 0.501 458 I N 3.150 123.718 120.570 -0.004 0.000 2.587 458 I HA 0.205 4.388 4.170 0.023 0.000 0.284 458 I C 1.500 177.609 176.117 -0.013 0.000 1.134 458 I CA -0.124 61.174 61.300 -0.002 0.000 1.410 458 I CB 0.135 38.135 38.000 -0.001 0.000 1.392 458 I HN 0.703 nan 8.210 nan 0.000 0.545 459 G N 5.522 114.314 108.800 -0.012 0.000 2.684 459 G HA2 0.385 4.359 3.960 0.023 0.000 0.255 459 G HA3 0.385 4.359 3.960 0.023 0.000 0.255 459 G C -0.346 174.545 174.900 -0.015 0.000 1.219 459 G CA -0.451 44.633 45.100 -0.027 0.000 0.901 459 G HN 0.427 nan 8.290 nan 0.000 0.548 460 V N 0.733 120.629 119.914 -0.031 0.000 2.293 460 V HA 0.166 4.299 4.120 0.023 0.000 0.275 460 V C 0.972 177.057 176.094 -0.016 0.000 1.021 460 V CA -0.428 61.863 62.300 -0.016 0.000 0.815 460 V CB 0.349 32.150 31.823 -0.036 0.000 1.025 460 V HN 0.954 nan 8.190 nan 0.000 0.448 461 H N 7.567 126.605 119.070 -0.054 0.000 2.257 461 H HA -0.084 4.485 4.556 0.023 0.000 0.292 461 H C -1.240 174.050 175.328 -0.063 0.000 1.075 461 H CA 2.343 58.356 56.048 -0.059 0.000 1.212 461 H CB -0.427 29.308 29.762 -0.044 0.000 1.354 461 H HN 0.478 nan 8.280 nan 0.000 0.497 462 P HA 0.155 nan 4.420 nan 0.000 0.218 462 P C -1.129 176.058 177.300 -0.189 0.000 1.793 462 P CA 0.199 63.124 63.100 -0.291 0.000 0.941 462 P CB -0.103 31.565 31.700 -0.054 0.000 1.919 463 T N -4.430 109.991 114.554 -0.222 0.000 2.865 463 T HA 0.415 4.778 4.350 0.023 0.000 0.294 463 T C 0.904 175.480 174.700 -0.206 0.000 1.119 463 T CA -0.520 61.477 62.100 -0.172 0.000 1.007 463 T CB 1.359 70.144 68.868 -0.137 0.000 1.225 463 T HN -0.223 nan 8.240 nan 0.000 0.515 464 S N 0.029 115.589 115.700 -0.233 0.000 2.439 464 S HA 0.189 4.672 4.470 0.023 0.000 0.224 464 S C 2.310 176.705 174.600 -0.343 0.000 1.029 464 S CA 0.505 58.485 58.200 -0.367 0.000 0.946 464 S CB -0.543 62.127 63.200 -0.884 0.000 0.797 464 S HN 0.905 nan 8.310 nan 0.000 0.504 465 A N 2.049 124.730 122.820 -0.231 0.000 2.066 465 A HA -0.097 4.236 4.320 0.023 0.000 0.218 465 A C 1.894 179.390 177.584 -0.147 0.000 1.157 465 A CA 1.361 53.315 52.037 -0.140 0.000 0.670 465 A CB -0.498 18.442 19.000 -0.101 0.000 0.804 465 A HN 0.695 nan 8.150 nan 0.000 0.453 466 E N -0.069 120.029 120.200 -0.170 0.000 2.268 466 E HA -0.199 4.164 4.350 0.023 0.000 0.195 466 E C 1.534 178.033 176.600 -0.169 0.000 0.995 466 E CA 1.312 57.617 56.400 -0.158 0.000 0.836 466 E CB -0.217 29.392 29.700 -0.153 0.000 0.763 466 E HN 0.476 nan 8.360 nan 0.000 0.491 467 E N 0.573 120.640 120.200 -0.222 0.000 2.338 467 E HA -0.103 4.260 4.350 0.023 0.000 0.197 467 E C 1.659 178.209 176.600 -0.084 0.000 1.007 467 E CA 0.356 56.616 56.400 -0.234 0.000 0.849 467 E CB -0.201 29.235 29.700 -0.441 0.000 0.774 467 E HN 0.378 nan 8.360 nan 0.000 0.506 468 L N -0.455 120.725 121.223 -0.073 0.000 2.187 468 L HA -0.154 4.200 4.340 0.023 0.000 0.213 468 L C 1.349 178.185 176.870 -0.057 0.000 1.100 468 L CA 1.347 56.139 54.840 -0.080 0.000 0.765 468 L CB -0.097 41.823 42.059 -0.231 0.000 0.904 468 L HN 0.254 nan 8.230 nan 0.000 0.437 469 C N -1.656 117.610 119.300 -0.057 0.000 2.780 469 C HA 0.276 4.750 4.460 0.023 0.000 0.287 469 C C 2.062 177.085 174.990 0.055 0.000 1.288 469 C CA 0.023 59.052 59.018 0.019 0.000 1.713 469 C CB -1.319 26.409 27.740 -0.020 0.000 1.955 469 C HN 0.437 nan 8.230 nan 0.000 0.613 470 S N 0.247 115.959 115.700 0.019 0.000 2.559 470 S HA 0.288 4.771 4.470 0.023 0.000 0.226 470 S C 0.506 175.123 174.600 0.028 0.000 1.000 470 S CA 0.009 58.212 58.200 0.006 0.000 0.948 470 S CB -0.029 63.137 63.200 -0.058 0.000 0.870 470 S HN 0.576 nan 8.310 nan 0.000 0.497 471 M N 1.823 121.462 119.600 0.065 0.000 2.151 471 M HA 0.327 4.820 4.480 0.023 0.000 0.349 471 M C 1.065 177.405 176.300 0.066 0.000 1.284 471 M CA -0.071 55.291 55.300 0.104 0.000 1.173 471 M CB 0.763 33.451 32.600 0.148 0.000 1.469 471 M HN 0.061 nan 8.290 nan 0.000 0.439 472 R N 0.369 120.890 120.500 0.035 0.000 2.119 472 R HA 0.134 4.488 4.340 0.023 0.000 0.202 472 R C 0.393 176.776 176.300 0.138 0.000 1.114 472 R CA 0.688 56.724 56.100 -0.108 0.000 1.089 472 R CB 0.469 30.638 30.300 -0.219 0.000 1.000 472 R HN 0.624 nan 8.270 nan 0.000 0.487 473 T N 1.531 116.141 114.554 0.093 0.000 2.767 473 T HA 0.426 4.790 4.350 0.023 0.000 0.288 473 T C -2.580 172.031 174.700 -0.148 0.000 0.963 473 T CA -2.054 60.055 62.100 0.015 0.000 1.019 473 T CB 1.718 70.582 68.868 -0.007 0.000 0.923 473 T HN -0.134 nan 8.240 nan 0.000 0.468 474 P HA 0.340 nan 4.420 nan 0.000 0.271 474 P C 0.761 177.714 177.300 -0.578 0.000 1.216 474 P CA -0.565 61.945 63.100 -0.983 0.000 0.776 474 P CB 0.526 31.397 31.700 -1.381 0.000 0.881 475 A N 2.971 125.497 122.820 -0.489 0.000 1.877 475 A HA -0.008 4.326 4.320 0.023 0.000 0.216 475 A C 0.521 178.023 177.584 -0.137 0.000 1.186 475 A CA 1.694 53.596 52.037 -0.226 0.000 0.620 475 A CB -1.037 17.887 19.000 -0.125 0.000 0.822 475 A HN 0.733 nan 8.150 nan 0.000 0.443 476 Y N -6.000 114.033 120.300 -0.445 0.000 2.914 476 Y HA 0.691 5.255 4.550 0.022 0.000 0.327 476 Y C -0.956 174.541 175.900 -0.673 0.000 1.440 476 Y CA -2.469 55.373 58.100 -0.431 0.000 1.086 476 Y CB 0.386 38.719 38.460 -0.212 0.000 1.544 476 Y HN -0.058 nan 8.280 nan 0.000 0.442 477 F N -0.464 119.536 119.950 0.083 0.000 2.620 477 F HA 0.659 5.200 4.527 0.023 0.000 0.320 477 F C -1.375 174.425 175.800 -0.000 0.000 1.069 477 F CA -1.224 56.793 58.000 0.029 0.000 0.953 477 F CB 1.886 40.895 39.000 0.014 0.000 1.322 477 F HN 0.357 nan 8.300 nan 0.000 0.479 478 Y N 0.600 121.072 120.300 0.286 0.000 2.328 478 Y HA 0.381 4.944 4.550 0.023 0.000 0.336 478 Y C -0.464 175.534 175.900 0.163 0.000 0.960 478 Y CA -0.865 57.355 58.100 0.200 0.000 1.134 478 Y CB 1.826 40.376 38.460 0.151 0.000 1.166 478 Y HN 0.466 nan 8.280 nan 0.000 0.464 479 E N 1.738 122.076 120.200 0.230 0.000 2.141 479 E HA 0.329 4.692 4.350 0.023 0.000 0.259 479 E C -0.306 176.371 176.600 0.129 0.000 0.883 479 E CA -0.138 56.348 56.400 0.143 0.000 0.744 479 E CB 0.635 30.377 29.700 0.070 0.000 1.150 479 E HN 0.793 nan 8.360 nan 0.000 0.420 480 S N 2.900 118.676 115.700 0.127 0.000 3.445 480 S HA -0.280 4.203 4.470 0.023 0.000 0.319 480 S C 0.916 175.583 174.600 0.112 0.000 1.209 480 S CA 1.017 59.278 58.200 0.101 0.000 0.934 480 S CB -1.393 61.846 63.200 0.066 0.000 0.999 480 S HN 1.069 nan 8.310 nan 0.000 0.582 481 G N -0.311 108.588 108.800 0.166 0.000 2.391 481 G HA2 -0.202 3.771 3.960 0.023 0.000 0.204 481 G HA3 -0.202 3.771 3.960 0.023 0.000 0.204 481 G C -0.199 174.844 174.900 0.238 0.000 1.012 481 G CA -0.075 45.131 45.100 0.177 0.000 0.651 481 G HN 0.624 nan 8.290 nan 0.000 0.494 482 K N 1.130 121.636 120.400 0.177 0.000 2.270 482 K HA 0.482 4.815 4.320 0.023 0.000 0.276 482 K C 0.356 176.995 176.600 0.065 0.000 1.023 482 K CA -0.657 55.700 56.287 0.117 0.000 0.955 482 K CB 0.857 33.391 32.500 0.056 0.000 0.975 482 K HN 0.073 nan 8.250 nan 0.000 0.471 483 R N 3.265 123.726 120.500 -0.065 0.000 2.351 483 R HA 0.075 4.429 4.340 0.023 0.000 0.321 483 R C -1.172 174.992 176.300 -0.227 0.000 1.182 483 R CA -0.027 55.840 56.100 -0.388 0.000 1.011 483 R CB -0.303 29.802 30.300 -0.325 0.000 1.048 483 R HN 0.375 nan 8.270 nan 0.000 0.490 484 V N 4.673 124.491 119.914 -0.161 0.000 2.394 484 V HA 0.042 4.176 4.120 0.023 0.000 0.282 484 V C 1.523 177.637 176.094 0.033 0.000 1.031 484 V CA -0.515 61.769 62.300 -0.027 0.000 0.881 484 V CB 1.616 33.462 31.823 0.037 0.000 0.982 484 V HN 0.682 nan 8.190 nan 0.000 0.451 485 E N 4.845 125.050 120.200 0.008 0.000 2.049 485 E HA -0.141 4.222 4.350 0.023 0.000 0.198 485 E C 0.812 177.508 176.600 0.160 0.000 1.007 485 E CA 1.941 58.365 56.400 0.041 0.000 0.809 485 E CB 0.196 29.897 29.700 0.002 0.000 0.749 485 E HN 0.681 nan 8.360 nan 0.000 0.450 486 K N 0.000 120.481 120.400 0.135 0.000 2.780 486 K HA 0.000 4.334 4.320 0.023 0.000 0.191 486 K CA 0.000 56.377 56.287 0.149 0.000 0.838 486 K CB 0.000 32.570 32.500 0.116 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543