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 2okc_1_B DATA FIRST_RESID 7 DATA SEQUENCE TEQSLTKKVW NLATTLAGQG IGFTDYITQL TYLLFLKXDA ENVEXFGEES DATA SEQUENCE AIPTGYQWAD LIAFDGLDLV KQYEETLKLL SELDNLIGTI YTKAQNKIDK DATA SEQUENCE PVYLKKVITX IDEEQWLIXD GDVKGAIYES ILEKNGQDKK SGAGQYFTPR DATA SEQUENCE PLIQAXVDCI NPQXGETVCD PACGTGGFLL TAYDYXKGQS ASKEKRDFLR DATA SEQUENCE DKALHGVDNT PLVVTLASXN LYLHGIGTDR SPIVCEDSLE KEPSTLVDVI DATA SEQUENCE LANPPFGTRP AGSVDINRPD FYVETKNNQL NFLQHXXLXL KTGGRAAVVL DATA SEQUENCE PDNVLFEAGA GETIRKRLLQ DFNLHTILRL PTGIFYAQGV KANVLFFSKG DATA SEQUENCE QPTKEIWFYD YRTDIKHTLA TNKLERHHLD DFVSCYNNRV EIYDAENNPQ DATA SEQUENCE GRWRKYPVDE IIARDKTSLD ITWIKP 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.660 174.700 -0.067 0.000 1.109 7 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 7 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 8 E N 1.662 121.833 120.200 -0.049 0.000 2.049 8 E HA -0.277 4.073 4.350 0.000 0.000 0.198 8 E C 1.566 178.136 176.600 -0.050 0.000 1.007 8 E CA 1.885 58.266 56.400 -0.032 0.000 0.809 8 E CB -0.010 29.680 29.700 -0.017 0.000 0.749 8 E HN 0.175 nan 8.360 nan 0.000 0.450 9 Q N 0.299 120.063 119.800 -0.061 0.000 2.444 9 Q HA -0.341 3.999 4.340 0.000 0.000 0.296 9 Q C 2.280 178.234 176.000 -0.077 0.000 1.005 9 Q CA 2.782 58.542 55.803 -0.072 0.000 0.970 9 Q CB -1.573 27.131 28.738 -0.057 0.000 0.957 9 Q HN 0.498 nan 8.270 nan 0.000 0.593 10 S N -0.761 114.903 115.700 -0.061 0.000 2.461 10 S HA 0.047 4.517 4.470 0.000 0.000 0.228 10 S C 1.950 176.530 174.600 -0.034 0.000 1.005 10 S CA 0.786 58.956 58.200 -0.049 0.000 0.942 10 S CB -0.186 62.986 63.200 -0.046 0.000 0.776 10 S HN 0.338 nan 8.310 nan 0.000 0.514 11 L N 1.290 122.489 121.223 -0.040 0.000 2.072 11 L HA -0.060 4.280 4.340 0.000 0.000 0.205 11 L C 2.694 179.611 176.870 0.079 0.000 1.079 11 L CA 1.612 56.450 54.840 -0.003 0.000 0.752 11 L CB -0.832 41.198 42.059 -0.048 0.000 0.906 11 L HN 0.352 nan 8.230 nan 0.000 0.436 12 T N -0.617 113.949 114.554 0.021 0.000 2.720 12 T HA -0.283 4.067 4.350 0.000 0.000 0.268 12 T C 1.788 176.452 174.700 -0.061 0.000 1.037 12 T CA 1.675 63.757 62.100 -0.030 0.000 1.144 12 T CB -0.145 68.572 68.868 -0.252 0.000 0.864 12 T HN 0.254 nan 8.240 nan 0.000 0.444 13 K N 1.238 121.593 120.400 -0.076 0.000 1.991 13 K HA -0.170 4.150 4.320 0.000 0.000 0.212 13 K C 2.317 178.982 176.600 0.108 0.000 1.049 13 K CA 1.355 57.635 56.287 -0.012 0.000 0.932 13 K CB -0.065 32.418 32.500 -0.027 0.000 0.717 13 K HN 0.174 nan 8.250 nan 0.000 0.441 14 K N 0.279 120.744 120.400 0.108 0.000 2.034 14 K HA -0.175 4.145 4.320 0.000 0.000 0.214 14 K C 2.156 178.894 176.600 0.230 0.000 1.051 14 K CA 1.881 58.256 56.287 0.147 0.000 0.931 14 K CB -0.436 32.145 32.500 0.135 0.000 0.715 14 K HN 0.076 nan 8.250 nan 0.000 0.446 15 V N -0.052 120.052 119.914 0.317 0.000 2.307 15 V HA -0.214 3.906 4.120 0.000 0.000 0.245 15 V C 2.097 178.461 176.094 0.449 0.000 1.045 15 V CA 1.663 64.221 62.300 0.431 0.000 1.024 15 V CB -0.607 31.510 31.823 0.490 0.000 0.651 15 V HN 0.357 nan 8.190 nan 0.000 0.449 16 W N 0.505 121.893 121.300 0.147 0.000 2.381 16 W HA -0.068 4.592 4.660 0.000 0.000 0.301 16 W C 2.466 178.990 176.519 0.009 0.000 1.205 16 W CA 1.055 58.472 57.345 0.121 0.000 1.285 16 W CB -1.045 28.498 29.460 0.140 0.000 1.133 16 W HN 0.245 nan 8.180 nan 0.000 0.521 17 N N -0.112 118.725 118.700 0.229 0.000 2.331 17 N HA -0.114 4.626 4.740 0.000 0.000 0.180 17 N C 1.649 177.153 175.510 -0.009 0.000 1.019 17 N CA 0.792 53.903 53.050 0.101 0.000 0.881 17 N CB -0.300 38.245 38.487 0.097 0.000 0.972 17 N HN 0.024 nan 8.380 nan 0.000 0.435 18 L N 1.818 123.028 121.223 -0.021 0.000 2.083 18 L HA -0.044 4.296 4.340 0.000 0.000 0.209 18 L C 2.317 178.868 176.870 -0.533 0.000 1.083 18 L CA 1.217 55.979 54.840 -0.129 0.000 0.752 18 L CB -0.868 41.215 42.059 0.039 0.000 0.899 18 L HN 0.029 nan 8.230 nan 0.000 0.433 19 A N -1.528 120.747 122.820 -0.909 0.000 1.903 19 A HA -0.313 4.007 4.320 0.000 0.000 0.219 19 A C 2.310 179.519 177.584 -0.626 0.000 1.191 19 A CA 2.739 53.987 52.037 -1.315 0.000 0.638 19 A CB -1.294 16.964 19.000 -1.238 0.000 0.823 19 A HN 0.506 nan 8.150 nan 0.000 0.451 20 T N -0.609 113.759 114.554 -0.310 0.000 2.812 20 T HA -0.083 4.267 4.350 0.000 0.000 0.264 20 T C 2.020 176.645 174.700 -0.125 0.000 1.042 20 T CA 1.797 63.811 62.100 -0.143 0.000 1.140 20 T CB -0.504 68.343 68.868 -0.036 0.000 0.870 20 T HN 0.605 nan 8.240 nan 0.000 0.445 21 T N 2.298 116.785 114.554 -0.112 0.000 2.746 21 T HA -0.021 4.329 4.350 0.000 0.000 0.267 21 T C 1.837 176.472 174.700 -0.109 0.000 1.039 21 T CA 0.812 62.884 62.100 -0.047 0.000 1.142 21 T CB -0.353 68.535 68.868 0.034 0.000 0.866 21 T HN 0.075 nan 8.240 nan 0.000 0.444 22 L N 1.019 122.130 121.223 -0.187 0.000 2.072 22 L HA 0.173 4.513 4.340 0.000 0.000 0.205 22 L C 2.785 179.521 176.870 -0.222 0.000 1.079 22 L CA 1.285 55.993 54.840 -0.219 0.000 0.752 22 L CB -1.075 40.864 42.059 -0.200 0.000 0.906 22 L HN 0.229 nan 8.230 nan 0.000 0.436 23 A N -0.477 122.218 122.820 -0.208 0.000 1.978 23 A HA -0.156 4.164 4.320 0.000 0.000 0.220 23 A C 2.317 179.831 177.584 -0.115 0.000 1.170 23 A CA 1.657 53.613 52.037 -0.135 0.000 0.636 23 A CB -1.304 17.633 19.000 -0.105 0.000 0.810 23 A HN 0.447 nan 8.150 nan 0.000 0.448 24 G N -1.641 107.083 108.800 -0.128 0.000 2.598 24 G HA2 0.105 4.065 3.960 0.000 0.000 0.215 24 G HA3 0.105 4.065 3.960 0.000 0.000 0.215 24 G C 1.005 175.808 174.900 -0.161 0.000 1.131 24 G CA 0.400 45.433 45.100 -0.111 0.000 0.785 24 G HN 0.504 nan 8.290 nan 0.000 0.539 25 Q N -0.801 118.847 119.800 -0.253 0.000 2.386 25 Q HA 0.346 4.686 4.340 0.000 0.000 0.172 25 Q C 1.825 177.725 176.000 -0.167 0.000 1.009 25 Q CA -0.052 55.581 55.803 -0.283 0.000 1.039 25 Q CB -0.393 28.023 28.738 -0.536 0.000 1.544 25 Q HN 0.058 nan 8.270 nan 0.000 0.515 26 G N 0.114 108.836 108.800 -0.130 0.000 2.653 26 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 26 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 26 G C 0.381 175.249 174.900 -0.053 0.000 1.138 26 G CA 0.335 45.393 45.100 -0.070 0.000 0.782 26 G HN 0.305 nan 8.290 nan 0.000 0.535 27 I N 1.723 122.248 120.570 -0.075 0.000 2.306 27 I HA 0.346 4.516 4.170 0.000 0.000 0.288 27 I C 1.182 177.284 176.117 -0.025 0.000 1.036 27 I CA -0.762 60.516 61.300 -0.037 0.000 1.221 27 I CB 1.238 39.219 38.000 -0.032 0.000 1.385 27 I HN -0.010 nan 8.210 nan 0.000 0.472 28 G N 3.538 112.349 108.800 0.017 0.000 2.667 28 G HA2 0.035 3.995 3.960 0.000 0.000 0.250 28 G HA3 0.035 3.995 3.960 0.000 0.000 0.250 28 G C 0.344 175.306 174.900 0.104 0.000 1.212 28 G CA -0.194 44.939 45.100 0.055 0.000 0.874 28 G HN 0.561 nan 8.290 nan 0.000 0.561 29 F N 0.220 120.168 119.950 -0.003 0.000 2.163 29 F HA -0.025 4.502 4.527 0.000 0.000 0.297 29 F C 3.025 178.849 175.800 0.039 0.000 1.094 29 F CA 2.006 60.018 58.000 0.021 0.000 1.290 29 F CB -0.348 38.616 39.000 -0.061 0.000 1.017 29 F HN 0.419 nan 8.300 nan 0.000 0.483 30 T N -0.089 114.635 114.554 0.284 0.000 2.720 30 T HA -0.210 4.140 4.350 0.000 0.000 0.268 30 T C 1.505 176.234 174.700 0.048 0.000 1.037 30 T CA 1.787 63.968 62.100 0.135 0.000 1.144 30 T CB -0.390 68.539 68.868 0.101 0.000 0.864 30 T HN 0.216 nan 8.240 nan 0.000 0.444 31 D N -0.116 120.320 120.400 0.061 0.000 2.144 31 D HA -0.060 4.580 4.640 0.000 0.000 0.200 31 D C 1.729 178.041 176.300 0.020 0.000 0.978 31 D CA 0.793 54.809 54.000 0.028 0.000 0.833 31 D CB -0.410 40.422 40.800 0.053 0.000 0.961 31 D HN 0.450 nan 8.370 nan 0.000 0.470 32 Y N 1.654 121.905 120.300 -0.083 0.000 2.128 32 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 32 Y C 2.152 177.971 175.900 -0.135 0.000 1.154 32 Y CA 1.385 59.401 58.100 -0.140 0.000 1.149 32 Y CB -0.509 37.774 38.460 -0.295 0.000 0.976 32 Y HN -0.091 nan 8.280 nan 0.000 0.505 33 I N -0.591 119.797 120.570 -0.303 0.000 2.315 33 I HA -0.297 3.873 4.170 0.000 0.000 0.248 33 I C 2.152 178.084 176.117 -0.308 0.000 1.117 33 I CA 1.666 62.764 61.300 -0.337 0.000 1.404 33 I CB -0.654 37.289 38.000 -0.095 0.000 1.071 33 I HN 0.256 nan 8.210 nan 0.000 0.419 34 T N 0.149 114.528 114.554 -0.291 0.000 2.674 34 T HA -0.170 4.180 4.350 0.000 0.000 0.265 34 T C 1.903 176.216 174.700 -0.645 0.000 1.039 34 T CA 1.087 62.908 62.100 -0.465 0.000 1.150 34 T CB -0.180 68.441 68.868 -0.411 0.000 0.864 34 T HN 0.276 nan 8.240 nan 0.000 0.427 35 Q N 0.662 120.257 119.800 -0.343 0.000 2.124 35 Q HA 0.028 4.368 4.340 0.000 0.000 0.202 35 Q C 2.409 178.373 176.000 -0.061 0.000 0.977 35 Q CA 0.837 56.601 55.803 -0.065 0.000 0.850 35 Q CB -0.858 27.948 28.738 0.115 0.000 0.901 35 Q HN 0.390 nan 8.270 nan 0.000 0.429 36 L N 0.736 121.806 121.223 -0.255 0.000 2.046 36 L HA -0.127 4.213 4.340 0.000 0.000 0.208 36 L C 1.991 178.773 176.870 -0.147 0.000 1.077 36 L CA 1.893 56.578 54.840 -0.259 0.000 0.747 36 L CB -0.847 40.890 42.059 -0.537 0.000 0.896 36 L HN 0.107 nan 8.230 nan 0.000 0.432 37 T N -1.215 113.245 114.554 -0.157 0.000 2.737 37 T HA -0.169 4.181 4.350 0.000 0.000 0.265 37 T C 1.715 176.408 174.700 -0.012 0.000 1.038 37 T CA 1.641 63.683 62.100 -0.096 0.000 1.144 37 T CB -0.437 68.361 68.868 -0.116 0.000 0.866 37 T HN 0.268 nan 8.240 nan 0.000 0.434 38 Y N 1.572 121.861 120.300 -0.017 0.000 2.081 38 Y HA -0.090 4.460 4.550 -0.000 0.000 0.280 38 Y C 2.287 178.382 175.900 0.326 0.000 1.163 38 Y CA 0.366 58.537 58.100 0.118 0.000 1.135 38 Y CB -1.202 37.431 38.460 0.288 0.000 0.970 38 Y HN 0.177 nan 8.280 nan 0.000 0.498 39 L N -1.452 120.035 121.223 0.439 0.000 2.056 39 L HA -0.189 4.152 4.340 0.000 0.000 0.207 39 L C 2.396 179.357 176.870 0.152 0.000 1.078 39 L CA 0.651 55.748 54.840 0.427 0.000 0.749 39 L CB -0.691 41.590 42.059 0.369 0.000 0.901 39 L HN 0.186 nan 8.230 nan 0.000 0.433 40 L N -0.692 120.484 121.223 -0.079 0.000 2.083 40 L HA -0.236 4.104 4.340 0.000 0.000 0.209 40 L C 2.276 179.018 176.870 -0.213 0.000 1.083 40 L CA 1.715 56.331 54.840 -0.374 0.000 0.752 40 L CB -0.606 41.174 42.059 -0.465 0.000 0.899 40 L HN 0.109 nan 8.230 nan 0.000 0.433 41 F N -1.260 118.618 119.950 -0.120 0.000 2.186 41 F HA -0.179 4.348 4.527 0.000 0.000 0.299 41 F C 2.127 177.946 175.800 0.032 0.000 1.090 41 F CA 1.305 59.270 58.000 -0.057 0.000 1.307 41 F CB -0.096 38.867 39.000 -0.062 0.000 1.019 41 F HN 0.156 nan 8.300 nan 0.000 0.489 42 L N 0.718 122.104 121.223 0.272 0.000 2.027 42 L HA -0.051 4.289 4.340 0.000 0.000 0.206 42 L C 1.435 178.314 176.870 0.015 0.000 1.074 42 L CA 1.401 56.393 54.840 0.254 0.000 0.745 42 L CB -0.901 41.458 42.059 0.499 0.000 0.898 42 L HN -0.031 nan 8.230 nan 0.000 0.433 46 A N 1.578 124.350 122.820 -0.080 0.000 1.902 46 A HA -0.130 4.190 4.320 0.000 0.000 0.217 46 A C 1.896 179.429 177.584 -0.085 0.000 1.181 46 A CA 1.775 53.792 52.037 -0.033 0.000 0.623 46 A CB -0.520 18.502 19.000 0.036 0.000 0.818 46 A HN 0.375 nan 8.150 nan 0.000 0.443 47 E N -0.738 119.378 120.200 -0.141 0.000 2.204 47 E HA -0.195 4.155 4.350 0.000 0.000 0.194 47 E C 1.811 178.257 176.600 -0.258 0.000 0.989 47 E CA 1.109 57.408 56.400 -0.169 0.000 0.824 47 E CB -0.167 29.443 29.700 -0.151 0.000 0.756 47 E HN 0.695 nan 8.360 nan 0.000 0.477 48 N N 0.120 118.682 118.700 -0.229 0.000 2.250 48 N HA -0.108 4.632 4.740 0.000 0.000 0.181 48 N C 1.679 177.074 175.510 -0.191 0.000 1.017 48 N CA 0.610 53.495 53.050 -0.274 0.000 0.866 48 N CB 0.173 38.604 38.487 -0.092 0.000 0.985 48 N HN -0.096 nan 8.380 nan 0.000 0.429 49 V N 0.777 120.632 119.914 -0.097 0.000 2.255 49 V HA -0.182 3.938 4.120 0.000 0.000 0.247 49 V C 1.371 177.423 176.094 -0.070 0.000 1.051 49 V CA 1.546 63.820 62.300 -0.044 0.000 1.018 49 V CB -0.694 31.121 31.823 -0.013 0.000 0.641 49 V HN 0.501 nan 8.190 nan 0.000 0.445 53 G N 0.959 109.824 108.800 0.109 0.000 2.352 53 G HA2 -0.329 3.631 3.960 0.000 0.000 0.295 53 G HA3 -0.329 3.631 3.960 0.000 0.000 0.295 53 G C 0.344 175.289 174.900 0.076 0.000 0.991 53 G CA 0.921 46.065 45.100 0.073 0.000 0.796 53 G HN 0.481 nan 8.290 nan 0.000 0.511 54 E N 0.406 120.662 120.200 0.093 0.000 2.374 54 E HA 0.522 4.872 4.350 0.000 0.000 0.260 54 E C 1.091 177.723 176.600 0.054 0.000 1.101 54 E CA 0.089 56.538 56.400 0.082 0.000 0.907 54 E CB 0.375 30.139 29.700 0.107 0.000 1.014 54 E HN 0.592 nan 8.360 nan 0.000 0.427 55 E N 0.662 120.892 120.200 0.049 0.000 2.569 55 E HA -0.025 4.325 4.350 0.000 0.000 0.258 55 E C 0.813 177.437 176.600 0.041 0.000 1.390 55 E CA 0.519 56.943 56.400 0.041 0.000 1.049 55 E CB 0.378 30.101 29.700 0.038 0.000 1.009 55 E HN 0.479 nan 8.360 nan 0.000 0.580 56 S N -2.063 113.661 115.700 0.040 0.000 2.564 56 S HA 0.392 4.862 4.470 0.000 0.000 0.231 56 S C 1.738 176.366 174.600 0.046 0.000 1.067 56 S CA 1.653 59.877 58.200 0.039 0.000 0.908 56 S CB -0.260 62.965 63.200 0.042 0.000 0.809 56 S HN 2.191 nan 8.310 nan 0.000 0.491 57 A N 0.642 123.489 122.820 0.045 0.000 4.287 57 A HA -0.203 4.117 4.320 0.000 0.000 0.258 57 A C 0.397 178.006 177.584 0.043 0.000 0.811 57 A CA 1.420 53.483 52.037 0.045 0.000 1.245 57 A CB -2.627 16.406 19.000 0.054 0.000 1.055 57 A HN 0.611 nan 8.150 nan 0.000 0.763 58 I N 2.606 123.207 120.570 0.052 0.000 2.452 58 I HA 0.252 4.422 4.170 0.000 0.000 0.287 58 I C -1.711 174.445 176.117 0.065 0.000 1.079 58 I CA -1.627 59.705 61.300 0.053 0.000 1.387 58 I CB 0.758 38.801 38.000 0.072 0.000 1.404 58 I HN 0.215 nan 8.210 nan 0.000 0.522 59 P HA 0.054 nan 4.420 nan 0.000 0.278 59 P C -0.091 177.293 177.300 0.141 0.000 1.238 59 P CA -0.336 62.819 63.100 0.092 0.000 0.794 59 P CB 0.775 32.519 31.700 0.073 0.000 0.955 60 T N 1.080 115.696 114.554 0.104 0.000 2.946 60 T HA 0.280 4.630 4.350 0.000 0.000 0.312 60 T C 1.442 176.193 174.700 0.085 0.000 1.066 60 T CA 2.006 64.153 62.100 0.078 0.000 1.138 60 T CB -0.839 68.058 68.868 0.049 0.000 1.014 60 T HN 0.793 nan 8.240 nan 0.000 0.544 61 G N 3.260 112.038 108.800 -0.037 0.000 2.284 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.230 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.230 61 G C 0.360 174.880 174.900 -0.633 0.000 1.021 61 G CA 0.424 45.346 45.100 -0.296 0.000 0.619 61 G HN 0.753 nan 8.290 nan 0.000 0.510 62 Y N 2.091 122.402 120.300 0.018 0.000 2.716 62 Y HA 0.548 5.098 4.550 0.000 0.000 0.260 62 Y C 1.287 177.203 175.900 0.027 0.000 1.141 62 Y CA -0.355 57.746 58.100 0.001 0.000 1.168 62 Y CB 0.375 38.809 38.460 -0.044 0.000 1.189 62 Y HN 0.338 nan 8.280 nan 0.000 0.549 63 Q N -0.719 119.145 119.800 0.108 0.000 2.171 63 Q HA 0.035 4.375 4.340 0.000 0.000 0.217 63 Q C 1.008 177.113 176.000 0.175 0.000 0.995 63 Q CA -0.714 55.178 55.803 0.148 0.000 0.979 63 Q CB 0.996 29.808 28.738 0.124 0.000 1.152 63 Q HN 0.554 nan 8.270 nan 0.000 0.525 64 W N 0.768 122.101 121.300 0.055 0.000 2.317 64 W HA -0.272 4.388 4.660 -0.000 0.000 0.318 64 W C 1.534 178.087 176.519 0.057 0.000 1.227 64 W CA 2.137 59.519 57.345 0.062 0.000 1.269 64 W CB -0.186 29.303 29.460 0.048 0.000 1.155 64 W HN 0.803 nan 8.180 nan 0.000 0.484 65 A N 0.776 123.678 122.820 0.137 0.000 1.940 65 A HA -0.261 4.059 4.320 0.000 0.000 0.219 65 A C 1.675 179.217 177.584 -0.070 0.000 1.176 65 A CA 2.158 54.209 52.037 0.023 0.000 0.631 65 A CB -1.037 18.008 19.000 0.076 0.000 0.814 65 A HN 0.355 nan 8.150 nan 0.000 0.446 66 D N -0.419 119.960 120.400 -0.035 0.000 2.097 66 D HA -0.128 4.512 4.640 0.000 0.000 0.197 66 D C 1.862 178.201 176.300 0.065 0.000 0.984 66 D CA 1.354 55.350 54.000 -0.007 0.000 0.826 66 D CB -0.431 40.358 40.800 -0.019 0.000 0.973 66 D HN 0.384 nan 8.370 nan 0.000 0.460 67 L N 1.664 122.856 121.223 -0.051 0.000 2.083 67 L HA -0.097 4.243 4.340 0.000 0.000 0.209 67 L C 2.245 179.033 176.870 -0.137 0.000 1.083 67 L CA 1.185 55.982 54.840 -0.072 0.000 0.752 67 L CB -0.534 41.376 42.059 -0.248 0.000 0.899 67 L HN 0.085 nan 8.230 nan 0.000 0.433 68 I N -3.353 117.006 120.570 -0.351 0.000 3.001 68 I HA 0.056 4.226 4.170 0.000 0.000 0.268 68 I C 1.980 178.001 176.117 -0.161 0.000 1.267 68 I CA 1.018 62.131 61.300 -0.312 0.000 1.472 68 I CB -0.751 37.027 38.000 -0.370 0.000 1.089 68 I HN 0.156 nan 8.210 nan 0.000 0.468 69 A N 0.446 123.175 122.820 -0.152 0.000 2.238 69 A HA 0.314 4.634 4.320 0.000 0.000 0.208 69 A C 0.488 177.852 177.584 -0.367 0.000 1.177 69 A CA 0.222 52.103 52.037 -0.260 0.000 0.804 69 A CB -0.507 18.279 19.000 -0.358 0.000 0.823 69 A HN 0.391 nan 8.150 nan 0.000 0.482 70 F N -0.248 119.634 119.950 -0.113 0.000 2.470 70 F HA 0.514 5.041 4.527 0.000 0.000 0.329 70 F C 0.269 176.023 175.800 -0.078 0.000 1.072 70 F CA -0.703 57.246 58.000 -0.084 0.000 0.989 70 F CB 1.416 40.370 39.000 -0.077 0.000 1.193 70 F HN 0.035 nan 8.300 nan 0.000 0.481 71 D N -0.221 120.268 120.400 0.148 0.000 2.559 71 D HA 0.513 5.153 4.640 0.000 0.000 0.250 71 D C 0.215 176.563 176.300 0.080 0.000 1.135 71 D CA 0.312 54.354 54.000 0.070 0.000 0.955 71 D CB 2.331 43.141 40.800 0.017 0.000 1.442 71 D HN 0.730 nan 8.370 nan 0.000 0.471 72 G N -0.503 108.323 108.800 0.044 0.000 2.547 72 G HA2 -0.321 3.639 3.960 0.000 0.000 0.271 72 G HA3 -0.321 3.639 3.960 0.000 0.000 0.271 72 G C 1.029 175.956 174.900 0.045 0.000 1.209 72 G CA 0.258 45.382 45.100 0.040 0.000 0.959 72 G HN 0.428 nan 8.290 nan 0.000 0.563 73 L N 0.437 121.686 121.223 0.043 0.000 2.156 73 L HA 0.069 4.409 4.340 0.000 0.000 0.208 73 L C 2.845 179.730 176.870 0.025 0.000 1.095 73 L CA 2.603 57.463 54.840 0.035 0.000 0.770 73 L CB -1.497 40.580 42.059 0.030 0.000 0.914 73 L HN 0.676 nan 8.230 nan 0.000 0.439 74 D N -0.418 120.013 120.400 0.052 0.000 2.123 74 D HA -0.188 4.452 4.640 0.000 0.000 0.196 74 D C 2.046 178.300 176.300 -0.077 0.000 0.992 74 D CA 1.199 55.230 54.000 0.052 0.000 0.833 74 D CB -0.248 40.691 40.800 0.230 0.000 0.954 74 D HN 0.306 nan 8.370 nan 0.000 0.455 75 L N 0.377 121.617 121.223 0.029 0.000 2.046 75 L HA -0.135 4.205 4.340 0.000 0.000 0.208 75 L C 2.132 178.980 176.870 -0.037 0.000 1.077 75 L CA 1.358 56.190 54.840 -0.014 0.000 0.747 75 L CB -0.427 41.665 42.059 0.054 0.000 0.896 75 L HN -0.097 nan 8.230 nan 0.000 0.432 76 V N -0.274 119.647 119.914 0.012 0.000 2.358 76 V HA -0.266 3.854 4.120 0.000 0.000 0.246 76 V C 2.624 178.741 176.094 0.038 0.000 1.047 76 V CA 1.958 64.302 62.300 0.073 0.000 1.035 76 V CB -0.672 31.194 31.823 0.072 0.000 0.658 76 V HN 0.515 nan 8.190 nan 0.000 0.452 77 K N 0.028 120.407 120.400 -0.035 0.000 2.026 77 K HA -0.298 4.022 4.320 0.000 0.000 0.208 77 K C 2.293 178.818 176.600 -0.126 0.000 1.048 77 K CA 2.064 58.307 56.287 -0.073 0.000 0.929 77 K CB -0.136 32.316 32.500 -0.080 0.000 0.713 77 K HN 0.401 nan 8.250 nan 0.000 0.439 78 Q N -0.212 119.425 119.800 -0.272 0.000 2.050 78 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 78 Q C 1.896 177.846 176.000 -0.084 0.000 0.980 78 Q CA 1.788 57.382 55.803 -0.349 0.000 0.840 78 Q CB -0.613 27.573 28.738 -0.920 0.000 0.898 78 Q HN 0.462 nan 8.270 nan 0.000 0.424 79 Y N 1.194 121.397 120.300 -0.162 0.000 2.128 79 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 79 Y C 1.706 177.569 175.900 -0.062 0.000 1.154 79 Y CA 2.283 60.338 58.100 -0.075 0.000 1.149 79 Y CB -0.186 38.253 38.460 -0.035 0.000 0.976 79 Y HN 0.312 nan 8.280 nan 0.000 0.505 80 E N -0.772 119.352 120.200 -0.128 0.000 2.107 80 E HA -0.201 4.149 4.350 0.000 0.000 0.191 80 E C 2.035 178.512 176.600 -0.204 0.000 0.982 80 E CA 1.073 57.340 56.400 -0.223 0.000 0.809 80 E CB -0.097 29.536 29.700 -0.111 0.000 0.756 80 E HN 0.336 nan 8.360 nan 0.000 0.459 81 E N 0.536 120.659 120.200 -0.128 0.000 2.106 81 E HA -0.127 4.223 4.350 0.000 0.000 0.192 81 E C 1.894 178.386 176.600 -0.180 0.000 0.984 81 E CA 1.456 57.782 56.400 -0.124 0.000 0.806 81 E CB -0.212 29.478 29.700 -0.016 0.000 0.750 81 E HN 0.067 nan 8.360 nan 0.000 0.458 82 T N 1.001 115.507 114.554 -0.080 0.000 2.652 82 T HA -0.135 4.215 4.350 0.000 0.000 0.267 82 T C 1.846 176.364 174.700 -0.304 0.000 1.039 82 T CA 1.474 63.516 62.100 -0.097 0.000 1.153 82 T CB -0.337 68.555 68.868 0.040 0.000 0.863 82 T HN 0.142 nan 8.240 nan 0.000 0.428 83 L N 0.796 121.784 121.223 -0.390 0.000 2.042 83 L HA -0.153 4.187 4.340 0.000 0.000 0.210 83 L C 2.749 179.396 176.870 -0.372 0.000 1.076 83 L CA 1.503 56.054 54.840 -0.481 0.000 0.749 83 L CB -0.542 41.169 42.059 -0.581 0.000 0.893 83 L HN 0.254 nan 8.230 nan 0.000 0.432 84 K N 0.306 120.525 120.400 -0.301 0.000 2.025 84 K HA -0.206 4.114 4.320 0.000 0.000 0.207 84 K C 2.227 178.678 176.600 -0.248 0.000 1.049 84 K CA 1.160 57.304 56.287 -0.237 0.000 0.933 84 K CB -0.065 32.316 32.500 -0.198 0.000 0.714 84 K HN 0.054 nan 8.250 nan 0.000 0.438 85 L N 1.934 122.974 121.223 -0.305 0.000 2.012 85 L HA -0.157 4.183 4.340 0.000 0.000 0.210 85 L C 2.147 178.854 176.870 -0.270 0.000 1.073 85 L CA 1.565 56.215 54.840 -0.316 0.000 0.748 85 L CB -0.504 41.275 42.059 -0.467 0.000 0.891 85 L HN 0.236 nan 8.230 nan 0.000 0.431 86 L N -0.969 120.048 121.223 -0.344 0.000 2.191 86 L HA -0.168 4.172 4.340 0.000 0.000 0.212 86 L C 2.486 179.219 176.870 -0.229 0.000 1.103 86 L CA 1.295 55.904 54.840 -0.386 0.000 0.769 86 L CB -0.787 40.735 42.059 -0.895 0.000 0.908 86 L HN 0.482 nan 8.230 nan 0.000 0.438 87 S N -1.006 114.578 115.700 -0.193 0.000 2.481 87 S HA -0.120 4.350 4.470 0.000 0.000 0.231 87 S C 1.458 176.011 174.600 -0.078 0.000 0.996 87 S CA 0.561 58.708 58.200 -0.088 0.000 0.942 87 S CB -0.159 62.979 63.200 -0.103 0.000 0.768 87 S HN 0.497 nan 8.310 nan 0.000 0.520 88 E N 0.527 120.664 120.200 -0.104 0.000 2.479 88 E HA 0.313 4.663 4.350 0.000 0.000 0.193 88 E C 0.119 176.679 176.600 -0.067 0.000 1.049 88 E CA -0.234 56.116 56.400 -0.084 0.000 0.870 88 E CB 0.100 29.741 29.700 -0.099 0.000 0.944 88 E HN 0.537 nan 8.360 nan 0.000 0.492 89 L N 1.386 122.571 121.223 -0.065 0.000 2.490 89 L HA 0.175 4.515 4.340 0.000 0.000 0.245 89 L C 0.388 177.246 176.870 -0.021 0.000 1.185 89 L CA -0.510 54.307 54.840 -0.039 0.000 0.813 89 L CB 0.391 42.431 42.059 -0.033 0.000 1.233 89 L HN 0.059 nan 8.230 nan 0.000 0.489 90 D N -1.854 118.542 120.400 -0.008 0.000 2.727 90 D HA 0.411 5.051 4.640 0.000 0.000 0.264 90 D C -0.328 175.974 176.300 0.004 0.000 1.101 90 D CA -0.688 53.309 54.000 -0.005 0.000 1.122 90 D CB 0.323 41.120 40.800 -0.004 0.000 1.390 90 D HN 0.479 nan 8.370 nan 0.000 0.606 91 N N -1.498 117.203 118.700 0.003 0.000 1.279 91 N HA -0.246 4.494 4.740 0.000 0.000 0.104 91 N C 0.843 176.347 175.510 -0.011 0.000 0.824 91 N CA 0.768 53.822 53.050 0.007 0.000 0.843 91 N CB -1.201 37.299 38.487 0.022 0.000 0.916 91 N HN 0.496 nan 8.380 nan 0.000 0.671 92 L N 1.287 122.506 121.223 -0.007 0.000 2.013 92 L HA -0.032 4.308 4.340 0.000 0.000 0.212 92 L C 2.446 179.227 176.870 -0.149 0.000 1.073 92 L CA 1.772 56.570 54.840 -0.069 0.000 0.753 92 L CB -0.729 41.309 42.059 -0.034 0.000 0.890 92 L HN 0.591 nan 8.230 nan 0.000 0.432 93 I N -0.780 119.765 120.570 -0.042 0.000 2.163 93 I HA -0.258 3.912 4.170 0.000 0.000 0.243 93 I C 2.456 178.593 176.117 0.034 0.000 1.085 93 I CA 1.418 62.721 61.300 0.005 0.000 1.347 93 I CB -1.072 37.019 38.000 0.152 0.000 1.044 93 I HN 0.444 nan 8.210 nan 0.000 0.408 94 G N -0.058 108.745 108.800 0.006 0.000 2.450 94 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 94 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 94 G C 1.633 176.514 174.900 -0.031 0.000 1.130 94 G CA 1.444 46.544 45.100 0.001 0.000 0.760 94 G HN 0.313 nan 8.290 nan 0.000 0.557 95 T N 1.622 116.127 114.554 -0.083 0.000 2.770 95 T HA 0.000 4.350 4.350 0.000 0.000 0.263 95 T C 2.379 176.965 174.700 -0.190 0.000 1.039 95 T CA 0.618 62.650 62.100 -0.114 0.000 1.142 95 T CB -0.059 68.742 68.868 -0.112 0.000 0.868 95 T HN 0.086 nan 8.240 nan 0.000 0.435 96 I N 0.570 120.930 120.570 -0.351 0.000 2.194 96 I HA -0.173 3.997 4.170 0.000 0.000 0.246 96 I C 1.390 177.191 176.117 -0.526 0.000 1.093 96 I CA 1.789 62.731 61.300 -0.597 0.000 1.355 96 I CB -0.977 36.317 38.000 -1.178 0.000 1.046 96 I HN 0.348 nan 8.210 nan 0.000 0.413 97 Y N 0.682 120.891 120.300 -0.151 0.000 2.625 97 Y HA 0.162 4.712 4.550 0.000 0.000 0.285 97 Y C 1.030 176.854 175.900 -0.127 0.000 1.168 97 Y CA -0.514 57.489 58.100 -0.161 0.000 1.250 97 Y CB -0.671 37.641 38.460 -0.246 0.000 1.130 97 Y HN -0.077 nan 8.280 nan 0.000 0.526 98 T N 1.576 116.130 114.554 -0.001 0.000 2.709 98 T HA -0.112 4.238 4.350 0.000 0.000 0.269 98 T C 0.725 175.425 174.700 -0.000 0.000 1.008 98 T CA 0.531 62.624 62.100 -0.011 0.000 1.194 98 T CB -0.186 68.665 68.868 -0.028 0.000 0.986 98 T HN 0.312 nan 8.240 nan 0.000 0.508 99 K N -0.158 120.230 120.400 -0.020 0.000 3.177 99 K HA -0.179 4.141 4.320 0.000 0.000 0.266 99 K C 0.751 177.335 176.600 -0.028 0.000 0.937 99 K CA 0.399 56.669 56.287 -0.027 0.000 0.702 99 K CB -2.513 29.978 32.500 -0.015 0.000 1.365 99 K HN 1.036 nan 8.250 nan 0.000 0.466 100 A N 0.327 123.099 122.820 -0.080 0.000 2.540 100 A HA 0.385 4.706 4.320 0.000 0.000 0.239 100 A C 0.472 177.966 177.584 -0.150 0.000 1.061 100 A CA 0.466 52.390 52.037 -0.187 0.000 0.758 100 A CB 0.294 19.000 19.000 -0.490 0.000 0.991 100 A HN 0.586 nan 8.150 nan 0.000 0.502 101 Q N 1.237 121.029 119.800 -0.014 0.000 2.263 101 Q HA 0.336 4.676 4.340 0.000 0.000 0.266 101 Q C -0.828 175.246 176.000 0.124 0.000 1.002 101 Q CA -0.533 55.281 55.803 0.019 0.000 0.790 101 Q CB 1.274 30.043 28.738 0.052 0.000 1.272 101 Q HN 0.859 nan 8.270 nan 0.000 0.435 102 N N 2.426 121.148 118.700 0.037 0.000 2.497 102 N HA 0.096 4.836 4.740 0.000 0.000 0.268 102 N C -0.370 175.232 175.510 0.154 0.000 1.171 102 N CA 0.283 53.425 53.050 0.154 0.000 0.948 102 N CB 0.728 39.290 38.487 0.126 0.000 1.069 102 N HN 0.464 nan 8.380 nan 0.000 0.460 103 K N 3.267 123.778 120.400 0.185 0.000 2.438 103 K HA 0.265 4.585 4.320 0.000 0.000 0.205 103 K C -0.353 176.321 176.600 0.124 0.000 1.033 103 K CA -0.014 56.348 56.287 0.125 0.000 1.089 103 K CB 0.402 32.961 32.500 0.099 0.000 0.857 103 K HN 0.570 nan 8.250 nan 0.000 0.522 104 I N 2.745 123.414 120.570 0.166 0.000 2.337 104 I HA 0.076 4.247 4.170 0.000 0.000 0.285 104 I C 0.260 176.458 176.117 0.134 0.000 1.041 104 I CA -0.421 60.962 61.300 0.138 0.000 1.199 104 I CB 1.066 39.153 38.000 0.146 0.000 1.370 104 I HN -0.034 nan 8.210 nan 0.000 0.470 105 D N 2.814 123.274 120.400 0.100 0.000 2.349 105 D HA 0.026 4.666 4.640 0.000 0.000 0.214 105 D C 0.786 177.138 176.300 0.087 0.000 1.063 105 D CA 0.080 54.133 54.000 0.087 0.000 0.847 105 D CB 0.078 40.917 40.800 0.065 0.000 0.933 105 D HN 0.318 nan 8.370 nan 0.000 0.513 106 K N 1.650 122.114 120.400 0.108 0.000 2.250 106 K HA 0.386 4.707 4.320 0.000 0.000 0.280 106 K C -1.962 174.728 176.600 0.150 0.000 1.098 106 K CA -1.661 54.712 56.287 0.145 0.000 0.916 106 K CB 0.475 33.101 32.500 0.210 0.000 1.209 106 K HN -0.123 nan 8.250 nan 0.000 0.461 107 P HA -0.224 nan 4.420 nan 0.000 0.217 107 P C 1.245 178.554 177.300 0.014 0.000 1.148 107 P CA 0.829 63.959 63.100 0.049 0.000 0.834 107 P CB 0.293 32.015 31.700 0.036 0.000 0.783 108 V N -2.471 117.439 119.914 -0.007 0.000 2.548 108 V HA -0.204 3.916 4.120 0.000 0.000 0.249 108 V C 1.983 177.919 176.094 -0.263 0.000 1.055 108 V CA 1.629 63.831 62.300 -0.163 0.000 1.065 108 V CB -1.193 30.474 31.823 -0.260 0.000 0.681 108 V HN 0.074 nan 8.190 nan 0.000 0.462 109 Y N -0.988 119.317 120.300 0.009 0.000 2.314 109 Y HA -0.037 4.513 4.550 0.000 0.000 0.294 109 Y C 2.080 177.987 175.900 0.013 0.000 1.119 109 Y CA 0.921 59.029 58.100 0.013 0.000 1.179 109 Y CB -0.344 38.124 38.460 0.012 0.000 1.025 109 Y HN 0.168 nan 8.280 nan 0.000 0.541 110 L N 0.942 122.235 121.223 0.116 0.000 2.012 110 L HA -0.224 4.116 4.340 0.000 0.000 0.210 110 L C 2.302 179.150 176.870 -0.037 0.000 1.073 110 L CA 1.981 56.827 54.840 0.009 0.000 0.748 110 L CB -0.674 41.360 42.059 -0.041 0.000 0.891 110 L HN 0.028 nan 8.230 nan 0.000 0.431 111 K N -0.067 120.309 120.400 -0.040 0.000 2.097 111 K HA -0.184 4.137 4.320 0.000 0.000 0.206 111 K C 2.066 178.657 176.600 -0.014 0.000 1.049 111 K CA 1.625 57.884 56.287 -0.047 0.000 0.933 111 K CB -0.159 32.309 32.500 -0.054 0.000 0.717 111 K HN 0.344 nan 8.250 nan 0.000 0.442 112 K N -0.332 120.059 120.400 -0.014 0.000 2.032 112 K HA -0.110 4.210 4.320 0.000 0.000 0.209 112 K C 1.902 178.559 176.600 0.094 0.000 1.048 112 K CA 1.648 57.949 56.287 0.023 0.000 0.927 112 K CB -0.169 32.338 32.500 0.011 0.000 0.712 112 K HN -0.022 nan 8.250 nan 0.000 0.441 113 V N 1.598 121.582 119.914 0.116 0.000 2.358 113 V HA -0.234 3.886 4.120 0.000 0.000 0.246 113 V C 2.177 178.373 176.094 0.171 0.000 1.047 113 V CA 1.570 63.968 62.300 0.162 0.000 1.035 113 V CB -0.431 31.483 31.823 0.151 0.000 0.658 113 V HN 0.265 nan 8.190 nan 0.000 0.452 114 I N -0.360 120.280 120.570 0.117 0.000 2.142 114 I HA -0.153 4.017 4.170 0.000 0.000 0.240 114 I C 1.633 177.901 176.117 0.251 0.000 1.078 114 I CA 0.950 62.354 61.300 0.172 0.000 1.343 114 I CB -0.576 37.380 38.000 -0.072 0.000 1.046 114 I HN 0.311 nan 8.210 nan 0.000 0.405 118 D N 2.094 122.797 120.400 0.504 0.000 2.178 118 D HA -0.145 4.495 4.640 0.000 0.000 0.201 118 D C 1.654 178.116 176.300 0.269 0.000 0.980 118 D CA 1.583 55.879 54.000 0.494 0.000 0.842 118 D CB 0.267 41.412 40.800 0.575 0.000 0.948 118 D HN 0.406 nan 8.370 nan 0.000 0.472 119 E N -0.300 120.024 120.200 0.207 0.000 2.511 119 E HA -0.008 4.342 4.350 0.000 0.000 0.196 119 E C 0.113 176.713 176.600 0.000 0.000 1.066 119 E CA 0.351 56.809 56.400 0.096 0.000 0.871 119 E CB 0.287 30.037 29.700 0.082 0.000 0.863 119 E HN 0.375 nan 8.360 nan 0.000 0.520 120 E N 0.530 120.703 120.200 -0.044 0.000 2.249 120 E HA 0.268 4.618 4.350 0.000 0.000 0.263 120 E C -0.579 175.798 176.600 -0.371 0.000 0.950 120 E CA -0.633 55.556 56.400 -0.351 0.000 0.827 120 E CB 1.242 30.440 29.700 -0.838 0.000 1.220 120 E HN -0.073 nan 8.360 nan 0.000 0.411 121 Q N 0.659 120.188 119.800 -0.452 0.000 2.571 121 Q HA 0.225 4.565 4.340 0.000 0.000 0.243 121 Q C -0.081 175.767 176.000 -0.253 0.000 1.055 121 Q CA -0.194 55.460 55.803 -0.249 0.000 0.815 121 Q CB 0.405 29.051 28.738 -0.155 0.000 1.151 121 Q HN 0.520 nan 8.270 nan 0.000 0.519 122 W N 1.031 122.269 121.300 -0.103 0.000 2.418 122 W HA -0.031 4.629 4.660 0.000 0.000 0.292 122 W C 1.081 177.550 176.519 -0.082 0.000 1.213 122 W CA 0.337 57.629 57.345 -0.088 0.000 1.283 122 W CB -0.016 29.380 29.460 -0.107 0.000 1.119 122 W HN 0.469 nan 8.180 nan 0.000 0.542 123 L N 0.473 121.757 121.223 0.101 0.000 2.291 123 L HA -0.003 4.337 4.340 0.000 0.000 0.214 123 L C 1.314 178.197 176.870 0.022 0.000 1.120 123 L CA 0.356 55.216 54.840 0.034 0.000 0.799 123 L CB -0.838 41.194 42.059 -0.046 0.000 0.925 123 L HN 0.013 nan 8.230 nan 0.000 0.446 127 G N 2.321 111.108 108.800 -0.021 0.000 2.448 127 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 127 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 127 G C 0.996 175.857 174.900 -0.065 0.000 1.127 127 G CA 0.726 45.797 45.100 -0.049 0.000 0.766 127 G HN 0.510 nan 8.290 nan 0.000 0.552 128 D N 0.280 120.661 120.400 -0.032 0.000 2.149 128 D HA -0.065 4.575 4.640 0.000 0.000 0.201 128 D C 2.758 179.054 176.300 -0.007 0.000 0.972 128 D CA 0.599 54.588 54.000 -0.018 0.000 0.835 128 D CB -0.180 40.627 40.800 0.011 0.000 0.966 128 D HN 0.210 nan 8.370 nan 0.000 0.476 129 V N 1.361 121.278 119.914 0.004 0.000 2.295 129 V HA -0.247 3.873 4.120 0.000 0.000 0.246 129 V C 2.312 178.436 176.094 0.049 0.000 1.049 129 V CA 1.642 63.958 62.300 0.028 0.000 1.024 129 V CB -0.346 31.488 31.823 0.018 0.000 0.648 129 V HN 0.120 nan 8.190 nan 0.000 0.447 130 K N 0.456 120.875 120.400 0.032 0.000 2.026 130 K HA -0.083 4.237 4.320 0.000 0.000 0.208 130 K C 2.274 178.875 176.600 0.002 0.000 1.048 130 K CA 1.499 57.823 56.287 0.061 0.000 0.929 130 K CB -0.806 31.716 32.500 0.036 0.000 0.713 130 K HN 0.522 nan 8.250 nan 0.000 0.439 131 G N 0.989 109.684 108.800 -0.174 0.000 2.440 131 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 131 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 131 G C 1.611 176.526 174.900 0.025 0.000 1.154 131 G CA 1.037 45.871 45.100 -0.444 0.000 0.767 131 G HN 0.369 nan 8.290 nan 0.000 0.552 132 A N 0.550 123.426 122.820 0.092 0.000 1.897 132 A HA 0.158 4.478 4.320 0.000 0.000 0.215 132 A C 2.390 180.100 177.584 0.210 0.000 1.181 132 A CA 1.057 53.199 52.037 0.175 0.000 0.620 132 A CB -0.315 18.758 19.000 0.121 0.000 0.821 132 A HN 0.346 nan 8.150 nan 0.000 0.443 133 I N -2.015 118.680 120.570 0.207 0.000 2.163 133 I HA -0.301 3.869 4.170 0.000 0.000 0.243 133 I C 2.455 178.771 176.117 0.333 0.000 1.085 133 I CA 1.835 63.295 61.300 0.267 0.000 1.347 133 I CB -0.347 37.816 38.000 0.272 0.000 1.044 133 I HN 0.496 nan 8.210 nan 0.000 0.408 134 Y N 1.494 121.902 120.300 0.181 0.000 2.145 134 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 134 Y C 2.645 178.653 175.900 0.181 0.000 1.145 134 Y CA 1.642 59.843 58.100 0.168 0.000 1.148 134 Y CB -0.104 38.437 38.460 0.136 0.000 0.981 134 Y HN 0.094 nan 8.280 nan 0.000 0.507 135 E N -0.531 119.884 120.200 0.358 0.000 2.058 135 E HA -0.257 4.093 4.350 0.000 0.000 0.194 135 E C 2.467 179.165 176.600 0.163 0.000 0.997 135 E CA 1.480 58.032 56.400 0.253 0.000 0.801 135 E CB -0.645 29.224 29.700 0.282 0.000 0.746 135 E HN 0.419 nan 8.360 nan 0.000 0.450 136 S N 0.644 116.466 115.700 0.203 0.000 2.370 136 S HA -0.137 4.333 4.470 0.000 0.000 0.226 136 S C 2.093 176.799 174.600 0.176 0.000 1.033 136 S CA 0.991 59.325 58.200 0.223 0.000 1.011 136 S CB -0.206 63.174 63.200 0.301 0.000 0.852 136 S HN 0.309 nan 8.310 nan 0.000 0.457 137 I N 0.482 121.139 120.570 0.146 0.000 2.546 137 I HA -0.027 4.143 4.170 0.000 0.000 0.255 137 I C 1.882 177.822 176.117 -0.294 0.000 1.163 137 I CA 0.756 62.013 61.300 -0.071 0.000 1.457 137 I CB -0.025 38.012 38.000 0.063 0.000 1.092 137 I HN 0.358 nan 8.210 nan 0.000 0.434 138 L N 0.406 121.478 121.223 -0.252 0.000 2.093 138 L HA -0.205 4.135 4.340 0.000 0.000 0.208 138 L C 2.491 179.035 176.870 -0.544 0.000 1.085 138 L CA 1.520 56.169 54.840 -0.318 0.000 0.755 138 L CB -0.596 41.375 42.059 -0.148 0.000 0.904 138 L HN 0.321 nan 8.230 nan 0.000 0.435 139 E N 1.061 121.001 120.200 -0.434 0.000 2.047 139 E HA -0.249 4.101 4.350 0.000 0.000 0.191 139 E C 2.438 178.681 176.600 -0.596 0.000 0.987 139 E CA 1.652 57.660 56.400 -0.653 0.000 0.799 139 E CB 0.045 29.692 29.700 -0.089 0.000 0.752 139 E HN 0.318 nan 8.360 nan 0.000 0.449 140 K N 1.806 121.949 120.400 -0.428 0.000 2.015 140 K HA -0.286 4.034 4.320 0.000 0.000 0.216 140 K C 1.775 177.979 176.600 -0.660 0.000 1.052 140 K CA 2.040 58.022 56.287 -0.508 0.000 0.937 140 K CB -1.914 30.138 32.500 -0.746 0.000 0.719 140 K HN 0.458 nan 8.250 nan 0.000 0.446 141 N N 0.032 118.207 118.700 -0.876 0.000 2.104 141 N HA -0.119 4.621 4.740 0.000 0.000 0.190 141 N C 2.162 177.333 175.510 -0.566 0.000 1.024 141 N CA 1.291 53.821 53.050 -0.866 0.000 0.853 141 N CB -0.302 37.613 38.487 -0.954 0.000 1.008 141 N HN 0.492 nan 8.380 nan 0.000 0.424 142 G N -0.403 107.985 108.800 -0.687 0.000 2.679 142 G HA2 -0.121 3.839 3.960 0.000 0.000 0.212 142 G HA3 -0.121 3.839 3.960 0.000 0.000 0.212 142 G C 0.994 175.655 174.900 -0.398 0.000 1.137 142 G CA 0.221 44.923 45.100 -0.663 0.000 0.787 142 G HN 0.469 nan 8.290 nan 0.000 0.534 143 Q N -0.295 119.290 119.800 -0.358 0.000 2.139 143 Q HA 0.108 4.448 4.340 0.000 0.000 0.219 143 Q C -0.771 175.169 176.000 -0.100 0.000 0.805 143 Q CA -0.355 55.376 55.803 -0.120 0.000 1.024 143 Q CB 1.033 29.717 28.738 -0.090 0.000 1.163 143 Q HN 0.238 nan 8.270 nan 0.000 0.485 144 D N 0.879 121.180 120.400 -0.166 0.000 2.317 144 D HA 0.114 4.754 4.640 0.000 0.000 0.234 144 D C 0.580 176.850 176.300 -0.051 0.000 1.112 144 D CA -0.065 53.859 54.000 -0.126 0.000 0.840 144 D CB 1.089 41.761 40.800 -0.213 0.000 1.078 144 D HN -0.129 nan 8.370 nan 0.000 0.486 145 K N 2.240 122.644 120.400 0.007 0.000 2.209 145 K HA -0.089 4.231 4.320 0.000 0.000 0.204 145 K C 1.313 177.932 176.600 0.032 0.000 1.048 145 K CA 0.911 57.230 56.287 0.054 0.000 0.940 145 K CB 0.337 32.867 32.500 0.050 0.000 0.729 145 K HN 0.369 nan 8.250 nan 0.000 0.451 146 K N 0.307 120.708 120.400 0.002 0.000 2.365 146 K HA -0.025 4.295 4.320 0.000 0.000 0.197 146 K C 2.114 178.712 176.600 -0.004 0.000 1.042 146 K CA 1.035 57.324 56.287 0.003 0.000 0.987 146 K CB 0.252 32.753 32.500 0.001 0.000 0.779 146 K HN 0.117 nan 8.250 nan 0.000 0.484 147 S N -0.382 115.299 115.700 -0.032 0.000 2.436 147 S HA 0.013 4.483 4.470 0.000 0.000 0.228 147 S C 1.751 176.336 174.600 -0.024 0.000 1.014 147 S CA 0.802 58.983 58.200 -0.033 0.000 0.950 147 S CB -0.090 63.046 63.200 -0.107 0.000 0.784 147 S HN 0.409 nan 8.310 nan 0.000 0.504 148 G N 1.031 109.804 108.800 -0.045 0.000 2.234 148 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 148 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 148 G C 1.018 175.790 174.900 -0.213 0.000 0.987 148 G CA 0.263 45.315 45.100 -0.080 0.000 0.625 148 G HN 1.380 nan 8.290 nan 0.000 0.532 149 A N 0.613 123.336 122.820 -0.162 0.000 2.168 149 A HA 0.450 4.770 4.320 0.000 0.000 0.215 149 A C 2.577 179.981 177.584 -0.301 0.000 1.152 149 A CA 1.799 53.757 52.037 -0.131 0.000 0.716 149 A CB -0.701 18.252 19.000 -0.078 0.000 0.794 149 A HN 1.578 nan 8.150 nan 0.000 0.465 150 G N 0.585 109.090 108.800 -0.491 0.000 2.448 150 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 150 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 150 G C 1.516 175.762 174.900 -1.090 0.000 1.127 150 G CA 0.939 45.636 45.100 -0.672 0.000 0.766 150 G HN 0.824 nan 8.290 nan 0.000 0.552 151 Q N -0.802 118.208 119.800 -1.316 0.000 2.291 151 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 151 Q C 1.138 176.784 176.000 -0.590 0.000 0.976 151 Q CA 1.110 56.371 55.803 -0.904 0.000 0.875 151 Q CB -0.393 27.870 28.738 -0.792 0.000 0.927 151 Q HN 0.539 nan 8.270 nan 0.000 0.450 152 Y N -0.662 119.515 120.300 -0.206 0.000 2.571 152 Y HA 0.390 4.940 4.550 0.000 0.000 0.275 152 Y C -0.442 175.474 175.900 0.026 0.000 1.179 152 Y CA -1.052 56.992 58.100 -0.093 0.000 1.242 152 Y CB 0.240 38.655 38.460 -0.075 0.000 1.126 152 Y HN 0.123 nan 8.280 nan 0.000 0.524 153 F N -0.547 119.358 119.950 -0.076 0.000 2.613 153 F HA 0.722 5.249 4.527 0.000 0.000 0.314 153 F C -0.690 175.113 175.800 0.006 0.000 1.075 153 F CA -0.864 57.111 58.000 -0.042 0.000 0.945 153 F CB 1.836 40.801 39.000 -0.059 0.000 1.310 153 F HN -0.320 nan 8.300 nan 0.000 0.467 154 T N 5.078 119.084 114.554 -0.914 0.000 2.916 154 T HA 0.426 4.776 4.350 0.000 0.000 0.298 154 T C -2.953 171.175 174.700 -0.953 0.000 1.031 154 T CA -1.276 60.485 62.100 -0.566 0.000 0.993 154 T CB 2.124 70.792 68.868 -0.333 0.000 1.045 154 T HN 0.289 nan 8.240 nan 0.000 0.454 155 P HA 0.219 nan 4.420 nan 0.000 0.271 155 P C 0.447 177.582 177.300 -0.274 0.000 1.216 155 P CA -0.473 62.471 63.100 -0.260 0.000 0.771 155 P CB 0.929 32.570 31.700 -0.098 0.000 0.864 156 R N 4.056 124.440 120.500 -0.194 0.000 2.115 156 R HA -0.024 4.316 4.340 0.000 0.000 0.230 156 R C -0.900 175.326 176.300 -0.124 0.000 1.111 156 R CA 0.943 56.932 56.100 -0.184 0.000 0.976 156 R CB -2.674 27.570 30.300 -0.092 0.000 0.870 156 R HN 0.443 nan 8.270 nan 0.000 0.445 157 P HA -0.139 nan 4.420 nan 0.000 0.216 157 P C 1.522 178.786 177.300 -0.060 0.000 1.153 157 P CA 0.798 63.862 63.100 -0.060 0.000 0.858 157 P CB -0.012 31.654 31.700 -0.057 0.000 0.789 158 L N -0.802 120.378 121.223 -0.073 0.000 2.056 158 L HA -0.120 4.220 4.340 0.000 0.000 0.207 158 L C 2.183 179.043 176.870 -0.017 0.000 1.078 158 L CA 1.678 56.500 54.840 -0.030 0.000 0.749 158 L CB -1.168 40.882 42.059 -0.014 0.000 0.901 158 L HN -0.127 nan 8.230 nan 0.000 0.433 159 I N -0.759 119.724 120.570 -0.145 0.000 2.163 159 I HA -0.375 3.795 4.170 0.000 0.000 0.243 159 I C 2.513 178.600 176.117 -0.051 0.000 1.085 159 I CA 1.629 62.789 61.300 -0.234 0.000 1.347 159 I CB -0.349 37.298 38.000 -0.589 0.000 1.044 159 I HN 0.425 nan 8.210 nan 0.000 0.408 160 Q N 0.665 120.432 119.800 -0.055 0.000 2.079 160 Q HA -0.013 4.327 4.340 0.000 0.000 0.200 160 Q C 1.373 177.380 176.000 0.011 0.000 0.974 160 Q CA 0.965 56.763 55.803 -0.009 0.000 0.840 160 Q CB -0.194 28.539 28.738 -0.007 0.000 0.898 160 Q HN 0.560 nan 8.270 nan 0.000 0.430 164 D N 0.495 120.769 120.400 -0.210 0.000 2.097 164 D HA -0.140 4.500 4.640 0.000 0.000 0.195 164 D C 1.938 178.099 176.300 -0.232 0.000 0.989 164 D CA 2.059 55.956 54.000 -0.171 0.000 0.827 164 D CB -0.176 40.605 40.800 -0.033 0.000 0.966 164 D HN 0.519 nan 8.370 nan 0.000 0.456 165 C N 0.549 119.660 119.300 -0.316 0.000 2.446 165 C HA -0.051 4.409 4.460 0.000 0.000 0.277 165 C C 2.667 177.418 174.990 -0.398 0.000 1.275 165 C CA -0.038 58.590 59.018 -0.649 0.000 1.727 165 C CB -0.648 26.411 27.740 -1.135 0.000 2.010 165 C HN 0.353 nan 8.230 nan 0.000 0.486 166 I N 0.844 121.306 120.570 -0.180 0.000 2.394 166 I HA -0.084 4.086 4.170 0.000 0.000 0.251 166 I C 1.008 177.066 176.117 -0.099 0.000 1.136 166 I CA 1.467 62.740 61.300 -0.044 0.000 1.425 166 I CB -1.273 36.718 38.000 -0.016 0.000 1.079 166 I HN 0.464 nan 8.210 nan 0.000 0.425 167 N N 0.883 119.428 118.700 -0.258 0.000 2.708 167 N HA -0.117 4.623 4.740 0.000 0.000 0.255 167 N C -2.342 173.112 175.510 -0.095 0.000 1.046 167 N CA 0.034 52.946 53.050 -0.229 0.000 0.715 167 N CB -0.728 37.760 38.487 0.001 0.000 0.895 167 N HN 0.172 nan 8.380 nan 0.000 0.545 168 P HA 0.070 nan 4.420 nan 0.000 0.268 168 P C -0.284 177.094 177.300 0.130 0.000 1.205 168 P CA 0.368 63.465 63.100 -0.006 0.000 0.771 168 P CB 0.741 32.428 31.700 -0.022 0.000 0.858 172 E N 1.812 122.008 120.200 -0.007 0.000 2.373 172 E HA 0.424 4.774 4.350 0.000 0.000 0.263 172 E C 0.052 176.805 176.600 0.256 0.000 1.073 172 E CA 0.164 56.600 56.400 0.060 0.000 0.894 172 E CB 0.899 30.634 29.700 0.060 0.000 1.008 172 E HN 0.269 nan 8.360 nan 0.000 0.420 173 T N -1.265 113.431 114.554 0.236 0.000 2.845 173 T HA 0.431 4.781 4.350 0.000 0.000 0.288 173 T C -0.140 174.650 174.700 0.149 0.000 0.980 173 T CA -0.898 61.351 62.100 0.249 0.000 1.071 173 T CB 0.910 69.906 68.868 0.214 0.000 0.941 173 T HN 0.093 nan 8.240 nan 0.000 0.487 174 V N 2.579 122.577 119.914 0.141 0.000 2.487 174 V HA 0.550 4.670 4.120 0.000 0.000 0.298 174 V C -0.104 176.055 176.094 0.108 0.000 1.028 174 V CA -0.960 61.401 62.300 0.102 0.000 0.860 174 V CB 1.397 33.282 31.823 0.104 0.000 0.991 174 V HN 1.233 nan 8.190 nan 0.000 0.427 175 C N 4.046 123.393 119.300 0.079 0.000 2.441 175 C HA 0.667 5.127 4.460 0.000 0.000 0.318 175 C C -0.899 174.110 174.990 0.032 0.000 1.222 175 C CA -0.385 58.691 59.018 0.097 0.000 1.474 175 C CB 1.116 28.937 27.740 0.134 0.000 2.125 175 C HN 0.961 nan 8.230 nan 0.000 0.479 176 D N 6.167 126.583 120.400 0.028 0.000 2.461 176 D HA 0.373 5.013 4.640 0.000 0.000 0.240 176 D C -1.762 174.553 176.300 0.026 0.000 1.094 176 D CA -1.748 52.247 54.000 -0.009 0.000 0.868 176 D CB 1.757 42.569 40.800 0.019 0.000 1.062 176 D HN 0.443 nan 8.370 nan 0.000 0.530 177 P HA 0.176 nan 4.420 nan 0.000 0.255 177 P C -0.218 177.208 177.300 0.210 0.000 1.301 177 P CA 0.076 63.277 63.100 0.169 0.000 0.817 177 P CB 0.286 32.163 31.700 0.296 0.000 1.259 178 A N -0.078 122.798 122.820 0.093 0.000 3.422 178 A HA 0.308 4.628 4.320 0.000 0.000 0.271 178 A C 1.070 178.651 177.584 -0.005 0.000 1.104 178 A CA -0.375 51.676 52.037 0.024 0.000 0.899 178 A CB -0.968 17.923 19.000 -0.181 0.000 1.309 178 A HN 0.303 nan 8.150 nan 0.000 0.580 179 C N -1.200 118.110 119.300 0.017 0.000 2.539 179 C HA 0.485 4.945 4.460 0.000 0.000 0.268 179 C C 1.964 176.976 174.990 0.037 0.000 1.395 179 C CA 0.531 59.570 59.018 0.034 0.000 1.757 179 C CB -1.502 26.244 27.740 0.011 0.000 1.851 179 C HN 2.041 nan 8.230 nan 0.000 0.545 180 G N 2.004 110.821 108.800 0.028 0.000 2.652 180 G HA2 -0.427 3.533 3.960 0.000 0.000 0.318 180 G HA3 -0.427 3.533 3.960 0.000 0.000 0.318 180 G C 1.042 175.959 174.900 0.028 0.000 1.295 180 G CA 2.492 47.620 45.100 0.046 0.000 0.999 180 G HN 1.303 nan 8.290 nan 0.000 0.548 181 T N -1.042 113.542 114.554 0.051 0.000 3.163 181 T HA 0.385 4.735 4.350 0.000 0.000 0.260 181 T C 2.329 177.051 174.700 0.037 0.000 1.156 181 T CA 1.609 63.744 62.100 0.059 0.000 1.072 181 T CB -0.167 68.777 68.868 0.127 0.000 0.937 181 T HN 2.760 nan 8.240 nan 0.000 0.528 182 G N -0.028 108.780 108.800 0.012 0.000 2.141 182 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 182 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 182 G C 0.975 175.860 174.900 -0.026 0.000 0.984 182 G CA -0.025 45.080 45.100 0.008 0.000 0.660 182 G HN 0.867 nan 8.290 nan 0.000 0.525 183 G N -0.050 108.691 108.800 -0.099 0.000 2.422 183 G HA2 0.117 4.077 3.960 0.000 0.000 0.218 183 G HA3 0.117 4.077 3.960 0.000 0.000 0.218 183 G C 1.431 176.183 174.900 -0.247 0.000 1.140 183 G CA 1.453 46.427 45.100 -0.211 0.000 0.775 183 G HN 0.440 nan 8.290 nan 0.000 0.545 184 F N 0.792 120.701 119.950 -0.069 0.000 2.134 184 F HA 0.065 4.592 4.527 0.000 0.000 0.299 184 F C 2.624 178.415 175.800 -0.015 0.000 1.097 184 F CA 0.823 58.794 58.000 -0.049 0.000 1.264 184 F CB -0.391 38.575 39.000 -0.057 0.000 1.001 184 F HN 0.025 nan 8.300 nan 0.000 0.479 185 L N -0.934 120.386 121.223 0.163 0.000 2.056 185 L HA -0.192 4.148 4.340 0.000 0.000 0.207 185 L C 2.420 179.353 176.870 0.105 0.000 1.078 185 L CA 0.632 55.546 54.840 0.124 0.000 0.749 185 L CB -0.774 41.334 42.059 0.082 0.000 0.901 185 L HN 0.171 nan 8.230 nan 0.000 0.433 186 L N -0.267 120.972 121.223 0.026 0.000 2.017 186 L HA -0.176 4.164 4.340 0.000 0.000 0.208 186 L C 2.431 179.339 176.870 0.064 0.000 1.073 186 L CA 2.161 56.992 54.840 -0.015 0.000 0.745 186 L CB -0.845 41.119 42.059 -0.158 0.000 0.894 186 L HN 0.139 nan 8.230 nan 0.000 0.432 187 T N -0.180 114.395 114.554 0.035 0.000 2.857 187 T HA -0.050 4.300 4.350 0.000 0.000 0.266 187 T C 1.911 176.698 174.700 0.145 0.000 1.048 187 T CA 1.091 63.230 62.100 0.064 0.000 1.139 187 T CB -0.480 68.386 68.868 -0.004 0.000 0.874 187 T HN 0.504 nan 8.240 nan 0.000 0.455 188 A N 0.650 123.561 122.820 0.151 0.000 1.902 188 A HA -0.103 4.217 4.320 0.000 0.000 0.217 188 A C 2.075 179.794 177.584 0.224 0.000 1.181 188 A CA 1.469 53.602 52.037 0.160 0.000 0.623 188 A CB -1.054 18.029 19.000 0.138 0.000 0.818 188 A HN 0.567 nan 8.150 nan 0.000 0.443 189 Y N 1.110 121.473 120.300 0.106 0.000 2.128 189 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 189 Y C 1.846 177.811 175.900 0.107 0.000 1.154 189 Y CA 2.235 60.395 58.100 0.101 0.000 1.149 189 Y CB -0.124 38.380 38.460 0.073 0.000 0.976 189 Y HN 0.351 nan 8.280 nan 0.000 0.505 190 D N -0.975 119.602 120.400 0.295 0.000 2.219 190 D HA -0.170 4.470 4.640 0.000 0.000 0.205 190 D C 0.523 176.887 176.300 0.108 0.000 0.970 190 D CA 0.779 54.892 54.000 0.188 0.000 0.851 190 D CB -0.660 40.248 40.800 0.179 0.000 0.943 190 D HN 0.333 nan 8.370 nan 0.000 0.488 194 G N 1.758 110.493 108.800 -0.108 0.000 2.848 194 G HA2 0.031 3.991 3.960 0.000 0.000 0.208 194 G HA3 0.031 3.991 3.960 0.000 0.000 0.208 194 G C 0.169 175.008 174.900 -0.101 0.000 1.152 194 G CA 0.062 45.104 45.100 -0.097 0.000 0.789 194 G HN 0.275 nan 8.290 nan 0.000 0.531 195 Q N 0.077 119.817 119.800 -0.100 0.000 2.318 195 Q HA 0.480 4.820 4.340 0.000 0.000 0.222 195 Q C -0.342 175.626 176.000 -0.052 0.000 1.003 195 Q CA -0.203 55.553 55.803 -0.079 0.000 0.936 195 Q CB 1.156 29.857 28.738 -0.061 0.000 1.204 195 Q HN 0.141 nan 8.270 nan 0.000 0.524 196 S N -0.214 115.461 115.700 -0.040 0.000 2.489 196 S HA 0.716 5.186 4.470 0.000 0.000 0.291 196 S C -0.538 174.050 174.600 -0.020 0.000 1.151 196 S CA -0.262 57.921 58.200 -0.027 0.000 1.082 196 S CB 1.661 64.846 63.200 -0.025 0.000 1.019 196 S HN 0.731 nan 8.310 nan 0.000 0.492 197 A N 2.557 125.369 122.820 -0.014 0.000 1.905 197 A HA 0.806 5.126 4.320 0.000 0.000 0.173 197 A C 0.191 177.773 177.584 -0.003 0.000 1.379 197 A CA 0.218 52.248 52.037 -0.012 0.000 2.322 197 A CB -0.316 18.677 19.000 -0.011 0.000 2.641 197 A HN 0.894 nan 8.150 nan 0.000 1.109 198 S N -1.145 114.555 115.700 0.001 0.000 2.823 198 S HA 0.584 5.054 4.470 0.000 0.000 0.316 198 S C 0.326 174.933 174.600 0.012 0.000 1.116 198 S CA 0.223 58.429 58.200 0.010 0.000 0.911 198 S CB 1.599 64.804 63.200 0.008 0.000 1.276 198 S HN 0.594 nan 8.310 nan 0.000 0.565 199 K N -0.193 120.219 120.400 0.019 0.000 2.391 199 K HA 0.184 4.504 4.320 0.000 0.000 0.197 199 K C 1.316 177.942 176.600 0.043 0.000 1.087 199 K CA 0.434 56.737 56.287 0.027 0.000 1.012 199 K CB 0.154 32.667 32.500 0.022 0.000 0.925 199 K HN 0.573 nan 8.250 nan 0.000 0.547 200 E N 0.800 121.027 120.200 0.045 0.000 2.274 200 E HA -0.025 4.325 4.350 0.000 0.000 0.194 200 E C 1.535 178.198 176.600 0.106 0.000 0.996 200 E CA 0.685 57.126 56.400 0.069 0.000 0.840 200 E CB 0.001 29.731 29.700 0.050 0.000 0.772 200 E HN 0.257 nan 8.360 nan 0.000 0.491 201 K N 0.143 120.587 120.400 0.073 0.000 2.228 201 K HA 0.044 4.364 4.320 0.000 0.000 0.202 201 K C 2.365 179.037 176.600 0.119 0.000 1.051 201 K CA 0.489 56.828 56.287 0.087 0.000 0.960 201 K CB 0.007 32.522 32.500 0.025 0.000 0.743 201 K HN 0.095 nan 8.250 nan 0.000 0.458 202 R N 0.870 121.418 120.500 0.081 0.000 2.080 202 R HA 0.005 4.345 4.340 0.000 0.000 0.222 202 R C 1.788 178.140 176.300 0.086 0.000 1.107 202 R CA 1.072 57.209 56.100 0.062 0.000 0.980 202 R CB -0.932 29.390 30.300 0.036 0.000 0.879 202 R HN 0.375 nan 8.270 nan 0.000 0.439 203 D N 0.231 120.687 120.400 0.093 0.000 2.123 203 D HA -0.117 4.523 4.640 0.000 0.000 0.196 203 D C 1.688 178.052 176.300 0.107 0.000 0.992 203 D CA 1.230 55.284 54.000 0.090 0.000 0.833 203 D CB -0.315 40.535 40.800 0.083 0.000 0.954 203 D HN 0.236 nan 8.370 nan 0.000 0.455 204 F N 1.277 121.247 119.950 0.032 0.000 2.134 204 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 204 F C 2.175 178.006 175.800 0.052 0.000 1.097 204 F CA 0.730 58.752 58.000 0.037 0.000 1.264 204 F CB -0.176 38.839 39.000 0.026 0.000 1.001 204 F HN -0.116 nan 8.300 nan 0.000 0.479 205 L N 1.340 122.678 121.223 0.190 0.000 2.046 205 L HA -0.139 4.201 4.340 0.000 0.000 0.208 205 L C 2.690 179.632 176.870 0.120 0.000 1.077 205 L CA 2.615 57.520 54.840 0.109 0.000 0.747 205 L CB -1.437 40.626 42.059 0.007 0.000 0.896 205 L HN 0.150 nan 8.230 nan 0.000 0.432 206 R N -0.479 120.089 120.500 0.114 0.000 2.092 206 R HA -0.078 4.262 4.340 0.000 0.000 0.231 206 R C 1.690 178.032 176.300 0.070 0.000 1.119 206 R CA 1.955 58.146 56.100 0.152 0.000 0.970 206 R CB -1.229 29.139 30.300 0.113 0.000 0.864 206 R HN 0.697 nan 8.270 nan 0.000 0.440 207 D N -1.648 118.735 120.400 -0.028 0.000 2.498 207 D HA 0.106 4.746 4.640 0.000 0.000 0.223 207 D C 0.668 176.861 176.300 -0.178 0.000 1.125 207 D CA 0.022 53.981 54.000 -0.067 0.000 0.835 207 D CB 0.795 41.567 40.800 -0.046 0.000 1.086 207 D HN 0.309 nan 8.370 nan 0.000 0.510 208 K N 0.306 120.472 120.400 -0.391 0.000 2.548 208 K HA 0.316 4.636 4.320 0.000 0.000 0.209 208 K C 1.755 178.001 176.600 -0.591 0.000 1.420 208 K CA 0.300 56.210 56.287 -0.628 0.000 0.985 208 K CB 0.901 32.697 32.500 -1.174 0.000 1.249 208 K HN -0.031 nan 8.250 nan 0.000 0.557 209 A N 1.822 124.358 122.820 -0.473 0.000 1.902 209 A HA 0.027 4.347 4.320 0.000 0.000 0.217 209 A C 1.218 178.837 177.584 0.058 0.000 1.181 209 A CA 0.976 52.962 52.037 -0.085 0.000 0.623 209 A CB -0.339 18.735 19.000 0.124 0.000 0.818 209 A HN 0.114 nan 8.150 nan 0.000 0.443 210 L N -1.168 120.096 121.223 0.069 0.000 2.334 210 L HA 0.578 4.918 4.340 0.000 0.000 0.275 210 L C -0.289 176.684 176.870 0.172 0.000 1.036 210 L CA -0.656 54.261 54.840 0.128 0.000 0.807 210 L CB 1.385 43.524 42.059 0.133 0.000 1.231 210 L HN 0.449 nan 8.230 nan 0.000 0.438 211 H N 0.799 119.894 119.070 0.042 0.000 3.042 211 H HA 0.605 5.161 4.556 0.000 0.000 0.345 211 H C -0.806 174.548 175.328 0.044 0.000 1.052 211 H CA -0.486 55.583 56.048 0.035 0.000 1.311 211 H CB 1.937 31.720 29.762 0.034 0.000 1.810 211 H HN 0.644 nan 8.280 nan 0.000 0.505 212 G N 2.709 111.327 108.800 -0.304 0.000 2.566 212 G HA2 0.555 4.515 3.960 0.000 0.000 0.311 212 G HA3 0.555 4.515 3.960 0.000 0.000 0.311 212 G C -1.502 173.186 174.900 -0.352 0.000 1.322 212 G CA -0.644 44.325 45.100 -0.217 0.000 0.969 212 G HN 0.504 nan 8.290 nan 0.000 0.490 213 V N 1.932 121.729 119.914 -0.195 0.000 2.604 213 V HA 0.623 4.743 4.120 0.000 0.000 0.305 213 V C -0.937 175.142 176.094 -0.024 0.000 1.043 213 V CA -0.830 61.399 62.300 -0.119 0.000 0.888 213 V CB 2.009 33.811 31.823 -0.036 0.000 0.995 213 V HN 0.765 nan 8.190 nan 0.000 0.429 214 D N 2.373 122.762 120.400 -0.019 0.000 2.857 214 D HA 0.225 4.865 4.640 0.000 0.000 0.227 214 D C -0.031 176.275 176.300 0.010 0.000 1.192 214 D CA -0.396 53.610 54.000 0.011 0.000 0.857 214 D CB 2.397 43.190 40.800 -0.012 0.000 1.645 214 D HN 0.619 nan 8.370 nan 0.000 0.482 215 N N 0.752 119.474 118.700 0.037 0.000 2.398 215 N HA -0.028 4.712 4.740 0.000 0.000 0.188 215 N C -0.424 175.094 175.510 0.014 0.000 1.122 215 N CA 0.076 53.143 53.050 0.027 0.000 0.866 215 N CB 0.305 38.820 38.487 0.048 0.000 0.970 215 N HN 0.094 nan 8.380 nan 0.000 0.462 216 T N 2.217 116.769 114.554 -0.004 0.000 2.788 216 T HA 0.301 4.651 4.350 0.000 0.000 0.296 216 T C -1.942 172.711 174.700 -0.078 0.000 1.009 216 T CA -1.343 60.737 62.100 -0.034 0.000 0.949 216 T CB 2.288 71.126 68.868 -0.049 0.000 0.946 216 T HN -0.138 nan 8.240 nan 0.000 0.453 217 P HA -0.174 nan 4.420 nan 0.000 0.216 217 P C 1.714 178.970 177.300 -0.073 0.000 1.157 217 P CA 0.888 63.960 63.100 -0.046 0.000 0.880 217 P CB -0.050 31.641 31.700 -0.014 0.000 0.791 218 L N -3.418 117.739 121.223 -0.110 0.000 2.201 218 L HA -0.059 4.281 4.340 0.000 0.000 0.212 218 L C 1.950 178.686 176.870 -0.224 0.000 1.105 218 L CA 1.731 56.474 54.840 -0.161 0.000 0.775 218 L CB -1.686 40.263 42.059 -0.183 0.000 0.913 218 L HN -0.186 nan 8.230 nan 0.000 0.440 219 V N -0.734 119.021 119.914 -0.265 0.000 2.591 219 V HA -0.111 4.009 4.120 0.000 0.000 0.249 219 V C 2.576 178.582 176.094 -0.146 0.000 1.053 219 V CA 1.275 63.413 62.300 -0.270 0.000 1.068 219 V CB 0.075 31.689 31.823 -0.348 0.000 0.689 219 V HN 0.363 nan 8.190 nan 0.000 0.462 220 V N 0.108 119.951 119.914 -0.118 0.000 2.407 220 V HA -0.262 3.858 4.120 0.000 0.000 0.248 220 V C 2.565 178.599 176.094 -0.101 0.000 1.055 220 V CA 2.577 64.823 62.300 -0.090 0.000 1.049 220 V CB -0.938 30.840 31.823 -0.075 0.000 0.662 220 V HN 0.602 nan 8.190 nan 0.000 0.455 221 T N 0.569 115.053 114.554 -0.117 0.000 2.674 221 T HA -0.130 4.220 4.350 0.000 0.000 0.265 221 T C 1.868 176.499 174.700 -0.115 0.000 1.039 221 T CA 1.636 63.645 62.100 -0.151 0.000 1.150 221 T CB -0.280 68.490 68.868 -0.163 0.000 0.864 221 T HN 0.316 nan 8.240 nan 0.000 0.427 222 L N 0.673 121.849 121.223 -0.077 0.000 2.056 222 L HA -0.053 4.287 4.340 0.000 0.000 0.207 222 L C 3.094 180.034 176.870 0.117 0.000 1.078 222 L CA 1.243 56.115 54.840 0.054 0.000 0.749 222 L CB -0.791 41.253 42.059 -0.025 0.000 0.901 222 L HN 0.242 nan 8.230 nan 0.000 0.433 223 A N 0.326 123.162 122.820 0.027 0.000 1.858 223 A HA -0.124 4.196 4.320 0.000 0.000 0.216 223 A C 1.791 179.386 177.584 0.018 0.000 1.190 223 A CA 1.299 53.356 52.037 0.032 0.000 0.617 223 A CB -0.748 18.247 19.000 -0.008 0.000 0.827 223 A HN 0.516 nan 8.150 nan 0.000 0.443 227 L N 1.141 122.443 121.223 0.133 0.000 2.017 227 L HA 0.083 4.423 4.340 0.000 0.000 0.208 227 L C 2.156 179.087 176.870 0.101 0.000 1.073 227 L CA 1.790 56.677 54.840 0.078 0.000 0.745 227 L CB -1.370 40.693 42.059 0.007 0.000 0.894 227 L HN 0.410 nan 8.230 nan 0.000 0.432 228 Y N 0.105 120.394 120.300 -0.018 0.000 2.114 228 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 228 Y C 2.274 178.159 175.900 -0.024 0.000 1.165 228 Y CA 1.733 59.826 58.100 -0.012 0.000 1.148 228 Y CB -0.401 38.068 38.460 0.015 0.000 0.972 228 Y HN 0.114 nan 8.280 nan 0.000 0.504 229 L N -0.876 120.276 121.223 -0.117 0.000 2.376 229 L HA -0.170 4.170 4.340 0.000 0.000 0.219 229 L C 1.351 178.019 176.870 -0.337 0.000 1.133 229 L CA 1.064 55.733 54.840 -0.286 0.000 0.816 229 L CB -0.510 41.391 42.059 -0.263 0.000 0.933 229 L HN 0.286 nan 8.230 nan 0.000 0.449 230 H N -0.426 118.580 119.070 -0.106 0.000 2.539 230 H HA 0.224 4.780 4.556 0.000 0.000 0.269 230 H C 1.271 176.535 175.328 -0.107 0.000 0.980 230 H CA 0.459 56.463 56.048 -0.074 0.000 1.152 230 H CB 0.401 30.140 29.762 -0.038 0.000 1.407 230 H HN 0.280 nan 8.280 nan 0.000 0.564 231 G N 0.943 109.687 108.800 -0.094 0.000 2.248 231 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 231 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 231 G C -0.296 174.533 174.900 -0.117 0.000 1.085 231 G CA 0.003 45.039 45.100 -0.106 0.000 0.845 231 G HN 0.327 nan 8.290 nan 0.000 0.494 232 I N -0.383 120.099 120.570 -0.147 0.000 2.499 232 I HA 0.575 4.745 4.170 0.000 0.000 0.288 232 I C 0.966 177.049 176.117 -0.057 0.000 1.048 232 I CA -0.246 60.906 61.300 -0.248 0.000 1.062 232 I CB 2.072 39.794 38.000 -0.465 0.000 1.238 232 I HN 1.031 nan 8.210 nan 0.000 0.426 233 G N 3.310 112.103 108.800 -0.012 0.000 2.326 233 G HA2 -0.210 3.750 3.960 0.000 0.000 0.286 233 G HA3 -0.210 3.750 3.960 0.000 0.000 0.286 233 G C 0.362 175.346 174.900 0.140 0.000 1.096 233 G CA 0.419 45.548 45.100 0.048 0.000 1.003 233 G HN 0.676 nan 8.290 nan 0.000 0.503 234 T N -1.206 113.444 114.554 0.161 0.000 3.044 234 T HA 0.105 4.455 4.350 0.000 0.000 0.255 234 T C 1.755 176.582 174.700 0.211 0.000 1.073 234 T CA 1.434 63.699 62.100 0.275 0.000 1.125 234 T CB 0.150 69.127 68.868 0.181 0.000 0.908 234 T HN 0.465 nan 8.240 nan 0.000 0.480 235 D N 0.929 121.404 120.400 0.126 0.000 2.320 235 D HA 0.017 4.657 4.640 0.000 0.000 0.228 235 D C 0.856 177.195 176.300 0.067 0.000 0.978 235 D CA 0.292 54.348 54.000 0.093 0.000 0.905 235 D CB 0.634 41.476 40.800 0.069 0.000 1.051 235 D HN 0.142 nan 8.370 nan 0.000 0.471 236 R N -0.620 119.911 120.500 0.052 0.000 2.740 236 R HA 0.720 5.060 4.340 0.000 0.000 0.282 236 R C -0.368 175.949 176.300 0.028 0.000 0.969 236 R CA -1.069 55.049 56.100 0.031 0.000 0.918 236 R CB 0.539 30.854 30.300 0.025 0.000 1.175 236 R HN 0.069 nan 8.270 nan 0.000 0.464 237 S N 1.275 116.980 115.700 0.008 0.000 2.586 237 S HA 0.393 4.863 4.470 0.000 0.000 0.274 237 S C -1.404 173.207 174.600 0.019 0.000 1.281 237 S CA -1.758 56.443 58.200 0.003 0.000 1.035 237 S CB 0.946 64.125 63.200 -0.034 0.000 0.962 237 S HN 0.730 nan 8.310 nan 0.000 0.512 238 P HA 0.170 nan 4.420 nan 0.000 0.245 238 P C -0.309 176.996 177.300 0.009 0.000 1.212 238 P CA 0.262 63.395 63.100 0.054 0.000 0.774 238 P CB -0.095 31.635 31.700 0.050 0.000 0.999 239 I N 1.545 122.094 120.570 -0.035 0.000 2.359 239 I HA 0.222 4.392 4.170 0.000 0.000 0.294 239 I C 0.613 176.685 176.117 -0.075 0.000 0.987 239 I CA -1.295 59.951 61.300 -0.090 0.000 1.225 239 I CB 1.568 39.526 38.000 -0.069 0.000 1.366 239 I HN -0.250 nan 8.210 nan 0.000 0.466 240 V N 3.473 123.317 119.914 -0.115 0.000 2.864 240 V HA 0.557 4.677 4.120 0.000 0.000 0.314 240 V C -0.463 175.600 176.094 -0.051 0.000 1.073 240 V CA -0.798 61.473 62.300 -0.048 0.000 0.956 240 V CB 1.766 33.606 31.823 0.027 0.000 1.023 240 V HN 0.888 nan 8.190 nan 0.000 0.435 241 C N 4.183 123.467 119.300 -0.027 0.000 2.225 241 C HA 0.800 5.260 4.460 0.000 0.000 0.328 241 C C -0.070 174.915 174.990 -0.009 0.000 1.187 241 C CA 0.238 59.242 59.018 -0.023 0.000 1.665 241 C CB -1.584 26.141 27.740 -0.025 0.000 2.253 241 C HN 1.082 nan 8.230 nan 0.000 0.497 242 E N 2.532 122.730 120.200 -0.003 0.000 2.407 242 E HA 0.223 4.573 4.350 0.000 0.000 0.279 242 E C -1.802 174.798 176.600 0.000 0.000 1.012 242 E CA -0.707 55.694 56.400 0.001 0.000 0.800 242 E CB 1.172 30.881 29.700 0.015 0.000 1.276 242 E HN 0.554 nan 8.360 nan 0.000 0.452 243 D N 0.653 121.042 120.400 -0.019 0.000 2.365 243 D HA 0.151 4.791 4.640 0.000 0.000 0.237 243 D C 0.263 176.499 176.300 -0.107 0.000 1.190 243 D CA 0.250 54.224 54.000 -0.043 0.000 0.867 243 D CB 1.142 41.911 40.800 -0.051 0.000 1.050 243 D HN 0.283 nan 8.370 nan 0.000 0.491 244 S N 3.179 118.799 115.700 -0.133 0.000 2.370 244 S HA -0.136 4.334 4.470 0.000 0.000 0.226 244 S C 1.934 176.151 174.600 -0.639 0.000 1.033 244 S CA 0.769 58.804 58.200 -0.275 0.000 1.011 244 S CB -0.088 62.982 63.200 -0.217 0.000 0.852 244 S HN 0.620 nan 8.310 nan 0.000 0.457 245 L N 1.086 121.934 121.223 -0.625 0.000 2.456 245 L HA -0.054 4.286 4.340 0.000 0.000 0.224 245 L C 2.477 179.132 176.870 -0.359 0.000 1.148 245 L CA 0.892 55.409 54.840 -0.538 0.000 0.825 245 L CB -0.496 41.329 42.059 -0.391 0.000 0.937 245 L HN 0.418 nan 8.230 nan 0.000 0.450 246 E N 1.019 121.061 120.200 -0.263 0.000 2.072 246 E HA -0.085 4.265 4.350 0.000 0.000 0.190 246 E C 0.359 176.852 176.600 -0.179 0.000 0.982 246 E CA 0.877 57.163 56.400 -0.189 0.000 0.803 246 E CB 0.441 30.068 29.700 -0.122 0.000 0.755 246 E HN 0.352 nan 8.360 nan 0.000 0.453 247 K N 0.867 121.185 120.400 -0.136 0.000 2.316 247 K HA 0.191 4.511 4.320 0.000 0.000 0.251 247 K C -1.034 175.558 176.600 -0.014 0.000 0.934 247 K CA -0.598 55.642 56.287 -0.078 0.000 0.802 247 K CB 1.998 34.479 32.500 -0.032 0.000 1.171 247 K HN -0.023 nan 8.250 nan 0.000 0.426 248 E N 3.983 124.170 120.200 -0.021 0.000 2.708 248 E HA -0.067 4.283 4.350 0.000 0.000 0.260 248 E C -1.914 174.729 176.600 0.071 0.000 0.937 248 E CA -0.928 55.491 56.400 0.032 0.000 0.953 248 E CB 0.364 30.062 29.700 -0.004 0.000 0.915 248 E HN 0.184 nan 8.360 nan 0.000 0.487 249 P HA -0.035 nan 4.420 nan 0.000 0.271 249 P C 0.050 177.374 177.300 0.039 0.000 1.226 249 P CA -0.035 63.111 63.100 0.077 0.000 0.765 249 P CB 1.500 33.207 31.700 0.012 0.000 0.835 250 S N 1.680 117.400 115.700 0.033 0.000 2.387 250 S HA -0.004 4.466 4.470 0.000 0.000 0.226 250 S C 0.911 175.517 174.600 0.009 0.000 1.026 250 S CA 0.783 58.992 58.200 0.015 0.000 0.972 250 S CB -0.492 62.711 63.200 0.006 0.000 0.814 250 S HN 0.497 nan 8.310 nan 0.000 0.477 251 T N 1.858 116.414 114.554 0.004 0.000 2.887 251 T HA 0.670 5.020 4.350 0.000 0.000 0.288 251 T C -0.743 173.965 174.700 0.014 0.000 1.021 251 T CA -0.700 61.402 62.100 0.002 0.000 1.000 251 T CB 1.399 70.253 68.868 -0.023 0.000 1.034 251 T HN 0.185 nan 8.240 nan 0.000 0.467 252 L N 2.876 124.113 121.223 0.023 0.000 2.344 252 L HA 0.806 5.146 4.340 0.000 0.000 0.272 252 L C 0.026 176.921 176.870 0.042 0.000 1.035 252 L CA -1.082 53.778 54.840 0.032 0.000 0.807 252 L CB 1.476 43.558 42.059 0.038 0.000 1.237 252 L HN 0.402 nan 8.230 nan 0.000 0.442 253 V N -2.420 117.523 119.914 0.048 0.000 2.960 253 V HA 0.432 4.552 4.120 0.000 0.000 0.315 253 V C 0.059 176.186 176.094 0.055 0.000 1.087 253 V CA -0.692 61.643 62.300 0.059 0.000 0.982 253 V CB 2.052 33.912 31.823 0.062 0.000 1.039 253 V HN 0.675 nan 8.190 nan 0.000 0.437 254 D N 0.831 121.266 120.400 0.059 0.000 2.149 254 D HA 0.078 4.718 4.640 0.000 0.000 0.201 254 D C 0.357 176.678 176.300 0.035 0.000 0.972 254 D CA 1.538 55.566 54.000 0.047 0.000 0.835 254 D CB 0.742 41.569 40.800 0.046 0.000 0.966 254 D HN 0.416 nan 8.370 nan 0.000 0.476 255 V N 1.261 121.192 119.914 0.030 0.000 2.733 255 V HA 0.354 4.474 4.120 0.000 0.000 0.306 255 V C -0.471 175.607 176.094 -0.026 0.000 1.084 255 V CA -0.703 61.595 62.300 -0.003 0.000 0.905 255 V CB 2.878 34.706 31.823 0.008 0.000 1.010 255 V HN -0.115 nan 8.190 nan 0.000 0.424 256 I N 5.239 125.756 120.570 -0.089 0.000 2.433 256 I HA 0.568 4.738 4.170 0.000 0.000 0.292 256 I C -1.026 174.953 176.117 -0.231 0.000 1.001 256 I CA -0.559 60.663 61.300 -0.130 0.000 1.119 256 I CB 1.945 39.867 38.000 -0.130 0.000 1.289 256 I HN 0.337 nan 8.210 nan 0.000 0.438 257 L N 6.142 127.190 121.223 -0.292 0.000 2.381 257 L HA 0.903 5.243 4.340 0.000 0.000 0.274 257 L C -0.498 175.845 176.870 -0.877 0.000 0.988 257 L CA -0.338 54.138 54.840 -0.606 0.000 0.824 257 L CB 1.952 43.738 42.059 -0.454 0.000 1.263 257 L HN 0.759 nan 8.230 nan 0.000 0.410 258 A N 2.490 124.649 122.820 -1.102 0.000 2.599 258 A HA 0.617 4.937 4.320 0.000 0.000 0.294 258 A C -1.659 175.631 177.584 -0.490 0.000 1.055 258 A CA -0.593 51.014 52.037 -0.716 0.000 0.683 258 A CB 1.698 20.512 19.000 -0.311 0.000 1.278 258 A HN 0.545 nan 8.150 nan 0.000 0.412 259 N N 1.725 120.318 118.700 -0.179 0.000 2.804 259 N HA 0.500 5.240 4.740 0.000 0.000 0.251 259 N C -2.916 172.397 175.510 -0.328 0.000 1.250 259 N CA -1.558 51.402 53.050 -0.150 0.000 0.820 259 N CB 1.078 39.576 38.487 0.018 0.000 1.156 259 N HN 0.333 nan 8.380 nan 0.000 0.512 260 P HA 0.175 nan 4.420 nan 0.000 0.271 260 P C -2.570 174.332 177.300 -0.664 0.000 1.238 260 P CA -0.701 61.977 63.100 -0.703 0.000 0.794 260 P CB -0.317 30.884 31.700 -0.832 0.000 0.959 261 P HA -0.030 nan 4.420 nan 0.000 0.265 261 P C 0.198 177.313 177.300 -0.307 0.000 1.193 261 P CA 0.376 63.217 63.100 -0.432 0.000 0.765 261 P CB 0.216 31.768 31.700 -0.246 0.000 0.823 262 F N 1.454 121.324 119.950 -0.133 0.000 2.456 262 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 262 F C 2.095 177.850 175.800 -0.076 0.000 1.104 262 F CA 0.602 58.527 58.000 -0.125 0.000 1.435 262 F CB -1.078 37.834 39.000 -0.147 0.000 1.078 262 F HN 0.317 nan 8.300 nan 0.000 0.546 263 G N -0.427 108.442 108.800 0.116 0.000 2.543 263 G HA2 0.416 4.376 3.960 0.000 0.000 0.290 263 G HA3 0.416 4.376 3.960 0.000 0.000 0.290 263 G C -0.186 174.746 174.900 0.054 0.000 1.310 263 G CA -0.189 44.958 45.100 0.078 0.000 1.025 263 G HN 0.160 nan 8.290 nan 0.000 0.502 264 T N -2.280 112.303 114.554 0.048 0.000 2.882 264 T HA 0.393 4.743 4.350 0.000 0.000 0.287 264 T C 0.479 175.212 174.700 0.055 0.000 1.014 264 T CA -0.645 61.484 62.100 0.049 0.000 1.049 264 T CB 1.212 70.103 68.868 0.038 0.000 1.001 264 T HN 0.564 nan 8.240 nan 0.000 0.525 265 R N 1.815 122.353 120.500 0.062 0.000 2.401 265 R HA 0.248 4.588 4.340 0.000 0.000 0.299 265 R C -2.300 174.026 176.300 0.043 0.000 1.064 265 R CA -1.411 54.726 56.100 0.062 0.000 1.000 265 R CB -0.287 30.049 30.300 0.061 0.000 0.973 265 R HN 0.479 nan 8.270 nan 0.000 0.438 266 P HA 0.014 nan 4.420 nan 0.000 0.264 266 P C -1.093 176.221 177.300 0.024 0.000 1.193 266 P CA -0.004 63.114 63.100 0.031 0.000 0.763 266 P CB 1.015 32.734 31.700 0.032 0.000 0.810 267 A N 2.944 125.776 122.820 0.020 0.000 2.477 267 A HA 0.475 4.795 4.320 0.000 0.000 0.246 267 A C 1.471 179.062 177.584 0.012 0.000 1.078 267 A CA 0.671 52.717 52.037 0.015 0.000 0.770 267 A CB -0.861 18.147 19.000 0.014 0.000 1.011 267 A HN 0.875 nan 8.150 nan 0.000 0.494 268 G N 1.418 110.223 108.800 0.008 0.000 2.218 268 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 268 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 268 G C 0.540 175.442 174.900 0.003 0.000 0.994 268 G CA 0.219 45.322 45.100 0.005 0.000 0.637 268 G HN 1.107 nan 8.290 nan 0.000 0.505 269 S N -0.194 115.509 115.700 0.005 0.000 2.579 269 S HA 0.482 4.952 4.470 0.000 0.000 0.275 269 S C 0.838 175.432 174.600 -0.010 0.000 1.345 269 S CA 0.226 58.426 58.200 0.000 0.000 1.031 269 S CB 2.048 65.251 63.200 0.006 0.000 0.892 269 S HN 1.236 nan 8.310 nan 0.000 0.529 270 V N 1.881 121.784 119.914 -0.018 0.000 2.872 270 V HA 0.022 4.142 4.120 0.000 0.000 0.307 270 V C -0.292 175.781 176.094 -0.035 0.000 1.072 270 V CA -0.149 62.134 62.300 -0.028 0.000 1.148 270 V CB 0.440 32.242 31.823 -0.035 0.000 0.954 270 V HN 0.848 nan 8.190 nan 0.000 0.490 271 D N 5.161 125.539 120.400 -0.038 0.000 2.389 271 D HA 0.281 4.921 4.640 0.000 0.000 0.247 271 D C 0.077 176.334 176.300 -0.071 0.000 1.128 271 D CA 0.297 54.271 54.000 -0.043 0.000 0.884 271 D CB 0.440 41.218 40.800 -0.037 0.000 1.194 271 D HN 0.488 nan 8.370 nan 0.000 0.441 272 I N 2.130 122.651 120.570 -0.081 0.000 2.471 272 I HA 0.056 4.226 4.170 0.000 0.000 0.286 272 I C 0.376 176.393 176.117 -0.165 0.000 1.079 272 I CA -0.062 61.152 61.300 -0.144 0.000 1.398 272 I CB 0.250 38.167 38.000 -0.137 0.000 1.403 272 I HN 0.259 nan 8.210 nan 0.000 0.530 273 N N 7.029 125.608 118.700 -0.203 0.000 2.623 273 N HA 0.279 5.019 4.740 0.000 0.000 0.256 273 N C -1.115 174.234 175.510 -0.269 0.000 1.045 273 N CA -0.626 52.311 53.050 -0.188 0.000 0.863 273 N CB 0.760 39.174 38.487 -0.122 0.000 1.182 273 N HN 0.352 nan 8.380 nan 0.000 0.523 274 R N 4.156 124.431 120.500 -0.376 0.000 2.513 274 R HA 0.316 4.656 4.340 0.000 0.000 0.283 274 R C -2.043 174.081 176.300 -0.293 0.000 1.535 274 R CA -1.393 54.405 56.100 -0.503 0.000 1.315 274 R CB 1.369 30.914 30.300 -1.258 0.000 1.163 274 R HN 0.458 nan 8.270 nan 0.000 0.573 275 P HA -0.131 nan 4.420 nan 0.000 0.225 275 P C 0.733 178.019 177.300 -0.024 0.000 1.148 275 P CA 1.009 64.070 63.100 -0.065 0.000 0.779 275 P CB 0.339 32.011 31.700 -0.047 0.000 0.780 276 D N -1.737 118.640 120.400 -0.038 0.000 2.277 276 D HA -0.105 4.535 4.640 0.000 0.000 0.208 276 D C 0.660 176.972 176.300 0.020 0.000 0.962 276 D CA 0.073 54.077 54.000 0.006 0.000 0.865 276 D CB -0.791 40.015 40.800 0.011 0.000 0.939 276 D HN 0.029 nan 8.370 nan 0.000 0.510 277 F N 1.384 121.207 119.950 -0.211 0.000 2.628 277 F HA -0.061 4.466 4.527 -0.000 0.000 0.362 277 F C 1.254 176.913 175.800 -0.235 0.000 1.148 277 F CA -0.633 57.187 58.000 -0.300 0.000 1.352 277 F CB 0.104 39.013 39.000 -0.152 0.000 1.081 277 F HN -0.136 nan 8.300 nan 0.000 0.605 278 Y N 0.953 121.332 120.300 0.132 0.000 2.395 278 Y HA 0.253 4.803 4.550 -0.000 0.000 0.293 278 Y C 0.945 176.880 175.900 0.059 0.000 1.123 278 Y CA 0.414 58.554 58.100 0.067 0.000 1.227 278 Y CB -0.387 38.079 38.460 0.010 0.000 1.012 278 Y HN 0.213 nan 8.280 nan 0.000 0.552 279 V N -0.354 119.671 119.914 0.186 0.000 3.147 279 V HA 0.266 4.386 4.120 0.000 0.000 0.299 279 V C -1.369 174.804 176.094 0.132 0.000 1.302 279 V CA -1.298 61.080 62.300 0.130 0.000 1.015 279 V CB 2.346 34.225 31.823 0.095 0.000 1.086 279 V HN 0.137 nan 8.190 nan 0.000 0.437 280 E N 2.677 122.943 120.200 0.110 0.000 2.227 280 E HA 0.653 5.003 4.350 0.000 0.000 0.282 280 E C -0.903 175.744 176.600 0.078 0.000 1.015 280 E CA -0.019 56.448 56.400 0.112 0.000 0.823 280 E CB 1.556 31.302 29.700 0.076 0.000 1.081 280 E HN 0.860 nan 8.360 nan 0.000 0.396 281 T N 2.657 117.261 114.554 0.083 0.000 2.885 281 T HA 0.252 4.602 4.350 0.000 0.000 0.322 281 T C -0.129 174.603 174.700 0.053 0.000 1.387 281 T CA -0.667 61.462 62.100 0.050 0.000 1.041 281 T CB 1.344 70.227 68.868 0.024 0.000 1.287 281 T HN 0.539 nan 8.240 nan 0.000 0.491 282 K N 1.351 121.773 120.400 0.037 0.000 2.426 282 K HA 0.142 4.462 4.320 0.000 0.000 0.193 282 K C 0.712 177.333 176.600 0.035 0.000 1.028 282 K CA -0.225 56.084 56.287 0.036 0.000 1.047 282 K CB 0.111 32.627 32.500 0.027 0.000 0.821 282 K HN 0.360 nan 8.250 nan 0.000 0.513 283 N N 2.093 120.808 118.700 0.025 0.000 2.406 283 N HA -0.056 4.684 4.740 0.000 0.000 0.265 283 N C 0.381 175.914 175.510 0.039 0.000 1.203 283 N CA 0.276 53.336 53.050 0.017 0.000 0.945 283 N CB 0.746 39.227 38.487 -0.011 0.000 1.165 283 N HN 0.013 nan 8.380 nan 0.000 0.485 284 N N 3.239 121.978 118.700 0.066 0.000 2.166 284 N HA -0.152 4.588 4.740 0.000 0.000 0.186 284 N C 0.944 176.564 175.510 0.183 0.000 1.019 284 N CA 1.532 54.660 53.050 0.129 0.000 0.856 284 N CB 0.258 38.824 38.487 0.131 0.000 0.993 284 N HN 0.522 nan 8.380 nan 0.000 0.426 285 Q N -0.086 119.775 119.800 0.100 0.000 2.123 285 Q HA 0.108 4.448 4.340 0.000 0.000 0.199 285 Q C 2.049 178.084 176.000 0.059 0.000 0.966 285 Q CA 0.779 56.631 55.803 0.082 0.000 0.845 285 Q CB -0.192 28.557 28.738 0.019 0.000 0.907 285 Q HN 0.391 nan 8.270 nan 0.000 0.439 286 L N 0.255 121.480 121.223 0.003 0.000 2.093 286 L HA -0.147 4.193 4.340 0.000 0.000 0.208 286 L C 1.716 178.523 176.870 -0.106 0.000 1.085 286 L CA 0.691 55.499 54.840 -0.054 0.000 0.755 286 L CB -0.329 41.691 42.059 -0.064 0.000 0.904 286 L HN 0.290 nan 8.230 nan 0.000 0.435 287 N N -0.008 118.647 118.700 -0.075 0.000 2.106 287 N HA -0.158 4.582 4.740 0.000 0.000 0.188 287 N C 1.794 177.197 175.510 -0.178 0.000 1.029 287 N CA 1.368 54.303 53.050 -0.191 0.000 0.848 287 N CB -0.402 38.102 38.487 0.029 0.000 1.007 287 N HN 0.141 nan 8.380 nan 0.000 0.423 288 F N 1.117 121.036 119.950 -0.051 0.000 2.126 288 F HA -0.154 4.373 4.527 0.000 0.000 0.299 288 F C 2.215 178.009 175.800 -0.011 0.000 1.096 288 F CA 0.709 58.711 58.000 0.004 0.000 1.255 288 F CB -0.476 38.520 39.000 -0.005 0.000 0.997 288 F HN 0.019 nan 8.300 nan 0.000 0.479 289 L N 0.627 121.913 121.223 0.104 0.000 2.017 289 L HA -0.236 4.104 4.340 0.000 0.000 0.208 289 L C 2.519 179.343 176.870 -0.078 0.000 1.073 289 L CA 1.994 56.840 54.840 0.010 0.000 0.745 289 L CB -1.169 40.858 42.059 -0.054 0.000 0.894 289 L HN 0.382 nan 8.230 nan 0.000 0.432 290 Q N -1.372 118.304 119.800 -0.207 0.000 2.124 290 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 290 Q C 1.121 176.955 176.000 -0.278 0.000 0.977 290 Q CA 1.082 56.704 55.803 -0.301 0.000 0.850 290 Q CB -0.915 27.486 28.738 -0.562 0.000 0.901 290 Q HN 0.636 nan 8.270 nan 0.000 0.429 297 K N 0.526 120.972 120.400 0.076 0.000 2.336 297 K HA 0.266 4.586 4.320 0.000 0.000 0.262 297 K C -0.051 176.581 176.600 0.053 0.000 0.992 297 K CA -0.287 56.034 56.287 0.056 0.000 0.927 297 K CB 0.463 32.988 32.500 0.042 0.000 0.956 297 K HN 0.445 nan 8.250 nan 0.000 0.495 298 T N 1.078 115.649 114.554 0.028 0.000 2.928 298 T HA 0.128 4.478 4.350 0.000 0.000 0.305 298 T C 1.266 175.978 174.700 0.021 0.000 1.035 298 T CA 1.204 63.308 62.100 0.007 0.000 1.145 298 T CB 0.456 69.317 68.868 -0.010 0.000 0.963 298 T HN 0.848 nan 8.240 nan 0.000 0.545 299 G N 2.546 111.362 108.800 0.027 0.000 2.234 299 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 299 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 299 G C 0.606 175.545 174.900 0.066 0.000 0.987 299 G CA 0.073 45.199 45.100 0.044 0.000 0.625 299 G HN 1.141 nan 8.290 nan 0.000 0.532 300 G N 0.008 108.853 108.800 0.074 0.000 2.699 300 G HA2 0.584 4.544 3.960 0.000 0.000 0.246 300 G HA3 0.584 4.544 3.960 0.000 0.000 0.246 300 G C 0.244 175.200 174.900 0.093 0.000 1.219 300 G CA 0.533 45.678 45.100 0.076 0.000 0.866 300 G HN 1.302 nan 8.290 nan 0.000 0.572 301 R N -1.224 119.302 120.500 0.043 0.000 2.739 301 R HA 0.769 5.109 4.340 0.000 0.000 0.271 301 R C -1.261 174.946 176.300 -0.155 0.000 1.010 301 R CA -0.808 55.288 56.100 -0.006 0.000 0.897 301 R CB 1.588 31.937 30.300 0.081 0.000 1.236 301 R HN 1.009 nan 8.270 nan 0.000 0.466 302 A N 0.788 123.380 122.820 -0.379 0.000 2.572 302 A HA 0.843 5.163 4.320 0.000 0.000 0.295 302 A C -1.601 175.688 177.584 -0.491 0.000 1.072 302 A CA -0.434 51.298 52.037 -0.508 0.000 0.691 302 A CB 2.155 20.679 19.000 -0.794 0.000 1.291 302 A HN 1.026 nan 8.150 nan 0.000 0.404 303 A N 0.790 123.356 122.820 -0.423 0.000 2.357 303 A HA 0.712 5.032 4.320 0.000 0.000 0.295 303 A C -0.603 176.678 177.584 -0.506 0.000 1.121 303 A CA -0.063 51.649 52.037 -0.542 0.000 0.742 303 A CB 0.830 19.570 19.000 -0.434 0.000 1.181 303 A HN 2.282 nan 8.150 nan 0.000 0.454 304 V N 0.629 120.279 119.914 -0.440 0.000 2.841 304 V HA 0.798 4.918 4.120 0.000 0.000 0.310 304 V C -0.556 175.423 176.094 -0.190 0.000 1.090 304 V CA -0.845 61.278 62.300 -0.295 0.000 0.930 304 V CB 1.444 33.166 31.823 -0.167 0.000 1.014 304 V HN 0.622 nan 8.190 nan 0.000 0.425 305 V N 5.757 125.599 119.914 -0.121 0.000 2.432 305 V HA 0.535 4.655 4.120 0.000 0.000 0.271 305 V C 0.041 176.144 176.094 0.015 0.000 1.046 305 V CA -0.006 62.295 62.300 0.002 0.000 0.945 305 V CB 0.589 32.470 31.823 0.098 0.000 0.992 305 V HN 0.782 nan 8.190 nan 0.000 0.471 306 L N 7.275 128.527 121.223 0.048 0.000 2.409 306 L HA 0.595 4.935 4.340 0.000 0.000 0.262 306 L C -2.528 174.366 176.870 0.039 0.000 0.992 306 L CA -1.836 53.032 54.840 0.047 0.000 0.817 306 L CB 3.406 45.466 42.059 0.001 0.000 1.350 306 L HN 0.397 nan 8.230 nan 0.000 0.411 307 P HA 0.163 nan 4.420 nan 0.000 0.276 307 P C -0.492 176.766 177.300 -0.070 0.000 1.252 307 P CA -0.329 62.726 63.100 -0.075 0.000 0.802 307 P CB 0.999 32.617 31.700 -0.137 0.000 1.035 308 D N 0.069 120.451 120.400 -0.030 0.000 2.158 308 D HA -0.202 4.438 4.640 0.000 0.000 0.197 308 D C 1.658 177.802 176.300 -0.259 0.000 0.995 308 D CA 1.116 55.139 54.000 0.038 0.000 0.846 308 D CB -0.743 40.211 40.800 0.257 0.000 0.941 308 D HN 0.480 nan 8.370 nan 0.000 0.456 309 N N 0.943 119.374 118.700 -0.448 0.000 2.184 309 N HA -0.168 4.572 4.740 0.000 0.000 0.190 309 N C 1.697 176.776 175.510 -0.717 0.000 1.011 309 N CA 0.887 53.353 53.050 -0.973 0.000 0.867 309 N CB -0.179 38.041 38.487 -0.444 0.000 0.993 309 N HN 0.071 nan 8.380 nan 0.000 0.433 310 V N 1.404 121.103 119.914 -0.357 0.000 2.626 310 V HA -0.145 3.975 4.120 0.000 0.000 0.252 310 V C 2.423 178.403 176.094 -0.190 0.000 1.067 310 V CA 0.948 63.116 62.300 -0.220 0.000 1.081 310 V CB -0.270 31.480 31.823 -0.123 0.000 0.686 310 V HN 0.315 nan 8.190 nan 0.000 0.468 311 L N -0.715 120.403 121.223 -0.175 0.000 2.179 311 L HA -0.056 4.284 4.340 0.000 0.000 0.208 311 L C 2.218 179.107 176.870 0.031 0.000 1.096 311 L CA 1.562 56.384 54.840 -0.031 0.000 0.779 311 L CB -0.443 41.669 42.059 0.089 0.000 0.922 311 L HN 0.581 nan 8.230 nan 0.000 0.443 312 F N -1.383 118.569 119.950 0.003 0.000 2.727 312 F HA 0.331 4.858 4.527 -0.000 0.000 0.302 312 F C 1.002 176.799 175.800 -0.006 0.000 1.107 312 F CA -0.878 57.121 58.000 -0.002 0.000 1.277 312 F CB -0.480 38.518 39.000 -0.003 0.000 1.079 312 F HN -0.168 nan 8.300 nan 0.000 0.594 313 E N 2.203 122.280 120.200 -0.204 0.000 2.414 313 E HA 0.386 4.736 4.350 0.000 0.000 0.263 313 E C 0.025 176.635 176.600 0.016 0.000 1.000 313 E CA -0.052 56.312 56.400 -0.060 0.000 0.914 313 E CB 0.805 30.398 29.700 -0.178 0.000 0.948 313 E HN 0.430 nan 8.360 nan 0.000 0.444 314 A N 3.107 125.961 122.820 0.057 0.000 2.271 314 A HA 0.686 5.006 4.320 0.000 0.000 0.288 314 A C 0.821 178.416 177.584 0.018 0.000 1.094 314 A CA 0.339 52.400 52.037 0.039 0.000 0.828 314 A CB 0.630 19.660 19.000 0.050 0.000 1.091 314 A HN 0.967 nan 8.150 nan 0.000 0.493 315 G N -0.311 108.497 108.800 0.014 0.000 2.669 315 G HA2 0.124 4.084 3.960 0.000 0.000 0.250 315 G HA3 0.124 4.084 3.960 0.000 0.000 0.250 315 G C 1.354 176.257 174.900 0.004 0.000 1.247 315 G CA 1.281 46.388 45.100 0.011 0.000 0.958 315 G HN 2.018 nan 8.290 nan 0.000 0.559 316 A N 0.293 123.114 122.820 0.003 0.000 1.978 316 A HA 0.251 4.571 4.320 0.000 0.000 0.220 316 A C 2.939 180.511 177.584 -0.020 0.000 1.170 316 A CA 2.952 54.989 52.037 -0.000 0.000 0.636 316 A CB -1.220 17.784 19.000 0.005 0.000 0.810 316 A HN 2.234 nan 8.150 nan 0.000 0.448 317 G N -0.368 108.412 108.800 -0.033 0.000 2.446 317 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 317 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 317 G C 1.473 176.345 174.900 -0.046 0.000 1.168 317 G CA 1.177 46.244 45.100 -0.055 0.000 0.771 317 G HN 0.691 nan 8.290 nan 0.000 0.551 318 E N -0.136 120.048 120.200 -0.026 0.000 2.077 318 E HA -0.130 4.220 4.350 0.000 0.000 0.193 318 E C 2.544 179.125 176.600 -0.031 0.000 0.989 318 E CA 1.574 57.962 56.400 -0.021 0.000 0.800 318 E CB -0.232 29.466 29.700 -0.004 0.000 0.746 318 E HN 0.364 nan 8.360 nan 0.000 0.452 319 T N 1.151 115.691 114.554 -0.024 0.000 2.665 319 T HA -0.184 4.166 4.350 0.000 0.000 0.268 319 T C 1.884 176.550 174.700 -0.057 0.000 1.035 319 T CA 1.679 63.764 62.100 -0.025 0.000 1.151 319 T CB -0.248 68.622 68.868 0.002 0.000 0.862 319 T HN 0.195 nan 8.240 nan 0.000 0.438 320 I N 0.442 120.977 120.570 -0.058 0.000 2.252 320 I HA -0.143 4.027 4.170 0.000 0.000 0.245 320 I C 2.820 178.845 176.117 -0.153 0.000 1.102 320 I CA 1.206 62.447 61.300 -0.098 0.000 1.385 320 I CB -0.315 37.642 38.000 -0.072 0.000 1.064 320 I HN 0.119 nan 8.210 nan 0.000 0.414 321 R N 0.925 121.354 120.500 -0.118 0.000 2.096 321 R HA -0.207 4.133 4.340 0.000 0.000 0.240 321 R C 2.313 178.550 176.300 -0.105 0.000 1.139 321 R CA 1.541 57.572 56.100 -0.116 0.000 0.952 321 R CB -0.361 29.897 30.300 -0.070 0.000 0.854 321 R HN 0.352 nan 8.270 nan 0.000 0.436 322 K N -0.021 120.329 120.400 -0.083 0.000 2.032 322 K HA -0.204 4.116 4.320 0.000 0.000 0.209 322 K C 2.203 178.749 176.600 -0.091 0.000 1.048 322 K CA 1.477 57.723 56.287 -0.068 0.000 0.927 322 K CB -0.149 32.319 32.500 -0.053 0.000 0.712 322 K HN -0.068 nan 8.250 nan 0.000 0.441 323 R N 1.117 121.525 120.500 -0.155 0.000 2.115 323 R HA -0.079 4.261 4.340 0.000 0.000 0.230 323 R C 2.033 178.260 176.300 -0.123 0.000 1.111 323 R CA 0.869 56.839 56.100 -0.216 0.000 0.976 323 R CB -0.552 29.450 30.300 -0.496 0.000 0.870 323 R HN 0.092 nan 8.270 nan 0.000 0.445 324 L N 0.235 121.339 121.223 -0.198 0.000 1.994 324 L HA -0.082 4.258 4.340 0.000 0.000 0.208 324 L C 1.865 178.736 176.870 0.002 0.000 1.071 324 L CA 1.770 56.477 54.840 -0.221 0.000 0.745 324 L CB -0.517 41.295 42.059 -0.412 0.000 0.892 324 L HN 0.266 nan 8.230 nan 0.000 0.431 325 L N -1.226 119.978 121.223 -0.031 0.000 2.191 325 L HA -0.191 4.149 4.340 0.000 0.000 0.212 325 L C 2.408 179.302 176.870 0.040 0.000 1.103 325 L CA 0.956 55.804 54.840 0.014 0.000 0.769 325 L CB -0.381 41.677 42.059 -0.000 0.000 0.908 325 L HN 0.396 nan 8.230 nan 0.000 0.438 326 Q N -0.502 119.316 119.800 0.030 0.000 2.324 326 Q HA -0.069 4.271 4.340 0.000 0.000 0.207 326 Q C 1.181 177.178 176.000 -0.004 0.000 0.928 326 Q CA 1.148 56.956 55.803 0.009 0.000 0.890 326 Q CB 0.389 29.116 28.738 -0.019 0.000 1.001 326 Q HN 0.268 nan 8.270 nan 0.000 0.517 327 D N -1.315 119.095 120.400 0.017 0.000 2.407 327 D HA 0.192 4.832 4.640 0.000 0.000 0.208 327 D C -0.694 175.319 176.300 -0.478 0.000 1.083 327 D CA 0.229 54.110 54.000 -0.199 0.000 0.844 327 D CB 0.556 41.201 40.800 -0.259 0.000 0.967 327 D HN 0.064 nan 8.370 nan 0.000 0.506 328 F N -0.094 119.845 119.950 -0.018 0.000 2.640 328 F HA 0.375 4.902 4.527 -0.000 0.000 0.324 328 F C 0.262 176.099 175.800 0.062 0.000 1.077 328 F CA -1.416 56.609 58.000 0.042 0.000 0.965 328 F CB 0.863 39.852 39.000 -0.018 0.000 1.351 328 F HN -0.437 nan 8.300 nan 0.000 0.487 329 N N 1.778 120.680 118.700 0.337 0.000 2.816 329 N HA 0.237 4.977 4.740 0.000 0.000 0.236 329 N C -1.330 174.345 175.510 0.275 0.000 1.076 329 N CA -0.335 52.886 53.050 0.284 0.000 0.902 329 N CB 0.470 39.134 38.487 0.295 0.000 1.149 329 N HN 0.589 nan 8.380 nan 0.000 0.506 330 L N 4.597 125.924 121.223 0.173 0.000 2.415 330 L HA 0.235 4.575 4.340 0.000 0.000 0.269 330 L C 0.828 177.763 176.870 0.110 0.000 1.244 330 L CA 0.120 55.013 54.840 0.089 0.000 1.113 330 L CB -0.639 41.432 42.059 0.019 0.000 1.352 330 L HN 0.584 nan 8.230 nan 0.000 0.433 331 H N -0.510 118.716 119.070 0.259 0.000 2.535 331 H HA 0.297 4.853 4.556 0.000 0.000 0.273 331 H C -0.161 175.335 175.328 0.280 0.000 0.983 331 H CA 0.334 56.529 56.048 0.245 0.000 1.238 331 H CB -0.125 29.734 29.762 0.162 0.000 1.412 331 H HN 0.408 nan 8.280 nan 0.000 0.562 332 T N 1.179 115.877 114.554 0.239 0.000 3.032 332 T HA 0.506 4.856 4.350 0.000 0.000 0.312 332 T C -0.780 174.166 174.700 0.411 0.000 1.078 332 T CA -0.663 61.692 62.100 0.425 0.000 1.028 332 T CB 1.883 71.072 68.868 0.535 0.000 1.091 332 T HN 0.169 nan 8.240 nan 0.000 0.457 333 I N 3.430 124.149 120.570 0.248 0.000 2.439 333 I HA 0.390 4.560 4.170 0.000 0.000 0.285 333 I C -1.113 175.198 176.117 0.324 0.000 1.021 333 I CA -1.029 60.347 61.300 0.126 0.000 1.091 333 I CB 1.947 39.692 38.000 -0.426 0.000 1.242 333 I HN 0.370 nan 8.210 nan 0.000 0.439 334 L N 7.524 128.981 121.223 0.390 0.000 2.264 334 L HA 0.474 4.814 4.340 0.000 0.000 0.289 334 L C -0.211 176.785 176.870 0.210 0.000 1.044 334 L CA -0.112 54.880 54.840 0.253 0.000 0.807 334 L CB 0.500 42.520 42.059 -0.065 0.000 1.192 334 L HN 0.430 nan 8.230 nan 0.000 0.425 335 R N 6.378 127.039 120.500 0.269 0.000 2.202 335 R HA 0.417 4.757 4.340 0.000 0.000 0.334 335 R C -0.805 175.615 176.300 0.200 0.000 1.036 335 R CA -0.512 55.721 56.100 0.220 0.000 0.878 335 R CB 0.570 31.009 30.300 0.231 0.000 1.067 335 R HN 0.685 nan 8.270 nan 0.000 0.457 336 L N 5.021 126.342 121.223 0.164 0.000 2.399 336 L HA 0.374 4.714 4.340 0.000 0.000 0.266 336 L C -1.761 175.171 176.870 0.104 0.000 1.114 336 L CA -2.086 52.854 54.840 0.168 0.000 0.804 336 L CB 0.863 43.034 42.059 0.186 0.000 1.146 336 L HN 0.240 nan 8.230 nan 0.000 0.451 337 P HA 0.052 nan 4.420 nan 0.000 0.271 337 P C -0.714 176.580 177.300 -0.010 0.000 1.216 337 P CA -0.254 62.827 63.100 -0.032 0.000 0.776 337 P CB 0.437 32.091 31.700 -0.076 0.000 0.881 338 T N 1.802 116.335 114.554 -0.034 0.000 2.884 338 T HA 0.439 4.789 4.350 0.000 0.000 0.298 338 T C 1.331 176.013 174.700 -0.029 0.000 0.998 338 T CA 1.027 63.115 62.100 -0.020 0.000 1.124 338 T CB 0.325 69.170 68.868 -0.038 0.000 0.931 338 T HN 0.773 nan 8.240 nan 0.000 0.531 339 G N 2.295 111.089 108.800 -0.010 0.000 2.184 339 G HA2 -0.236 3.724 3.960 0.000 0.000 0.206 339 G HA3 -0.236 3.724 3.960 0.000 0.000 0.206 339 G C 0.773 175.653 174.900 -0.033 0.000 0.995 339 G CA 0.096 45.186 45.100 -0.018 0.000 0.651 339 G HN 0.881 nan 8.290 nan 0.000 0.511 340 I N -2.180 118.325 120.570 -0.110 0.000 3.428 340 I HA 0.549 4.719 4.170 0.000 0.000 0.286 340 I C 0.695 176.591 176.117 -0.368 0.000 1.287 340 I CA -0.195 60.953 61.300 -0.253 0.000 1.396 340 I CB -0.206 37.570 38.000 -0.372 0.000 1.062 340 I HN -0.005 nan 8.210 nan 0.000 0.471 341 F N 0.183 120.180 119.950 0.078 0.000 2.557 341 F HA 0.356 4.883 4.527 0.000 0.000 0.336 341 F C 1.332 177.198 175.800 0.111 0.000 1.058 341 F CA -1.148 56.954 58.000 0.170 0.000 0.988 341 F CB 0.348 39.477 39.000 0.215 0.000 1.275 341 F HN -0.074 nan 8.300 nan 0.000 0.488 342 Y N 0.589 121.071 120.300 0.304 0.000 2.181 342 Y HA -0.050 4.500 4.550 0.000 0.000 0.284 342 Y C 0.956 176.930 175.900 0.123 0.000 1.179 342 Y CA 0.193 58.386 58.100 0.155 0.000 1.179 342 Y CB -1.646 36.883 38.460 0.116 0.000 0.973 342 Y HN 0.333 nan 8.280 nan 0.000 0.519 343 A N 3.551 125.931 122.820 -0.734 0.000 2.527 343 A HA 0.158 4.478 4.320 0.000 0.000 0.313 343 A C 1.597 179.033 177.584 -0.248 0.000 1.410 343 A CA -0.185 51.499 52.037 -0.589 0.000 1.060 343 A CB 0.110 18.606 19.000 -0.840 0.000 1.137 343 A HN 0.542 nan 8.150 nan 0.000 0.542 344 Q N 2.968 122.687 119.800 -0.135 0.000 2.156 344 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 344 Q C 1.314 177.268 176.000 -0.077 0.000 0.995 344 Q CA 2.677 58.438 55.803 -0.070 0.000 0.877 344 Q CB -0.328 28.379 28.738 -0.052 0.000 0.920 344 Q HN 0.746 nan 8.270 nan 0.000 0.416 345 G N 0.034 108.769 108.800 -0.108 0.000 3.126 345 G HA2 0.262 4.222 3.960 0.000 0.000 0.224 345 G HA3 0.262 4.222 3.960 0.000 0.000 0.224 345 G C 0.055 174.876 174.900 -0.132 0.000 1.142 345 G CA -0.011 45.031 45.100 -0.097 0.000 0.759 345 G HN 0.151 nan 8.290 nan 0.000 0.550 346 V N 1.185 120.974 119.914 -0.210 0.000 2.521 346 V HA 0.175 4.295 4.120 0.000 0.000 0.286 346 V C 0.079 176.048 176.094 -0.208 0.000 1.034 346 V CA -0.049 62.053 62.300 -0.330 0.000 1.045 346 V CB 0.985 32.364 31.823 -0.740 0.000 0.974 346 V HN 0.174 nan 8.190 nan 0.000 0.480 347 K N 4.203 124.506 120.400 -0.163 0.000 2.263 347 K HA 0.727 5.047 4.320 0.000 0.000 0.272 347 K C -0.188 176.364 176.600 -0.080 0.000 1.033 347 K CA -0.063 56.185 56.287 -0.065 0.000 0.884 347 K CB 1.587 34.082 32.500 -0.008 0.000 1.107 347 K HN 0.836 nan 8.250 nan 0.000 0.460 348 A N 3.679 126.495 122.820 -0.007 0.000 2.430 348 A HA 0.661 4.981 4.320 0.000 0.000 0.300 348 A C -0.965 176.687 177.584 0.114 0.000 1.124 348 A CA -0.881 51.171 52.037 0.025 0.000 0.766 348 A CB 1.155 20.188 19.000 0.055 0.000 1.328 348 A HN 0.760 nan 8.150 nan 0.000 0.424 349 N N -0.898 117.868 118.700 0.111 0.000 2.647 349 N HA 0.537 5.277 4.740 0.000 0.000 0.266 349 N C -1.778 173.784 175.510 0.086 0.000 1.373 349 N CA -0.456 52.661 53.050 0.112 0.000 0.807 349 N CB 2.101 40.644 38.487 0.093 0.000 1.513 349 N HN 0.333 nan 8.380 nan 0.000 0.505 350 V N 1.590 121.546 119.914 0.071 0.000 2.448 350 V HA 0.415 4.535 4.120 0.000 0.000 0.295 350 V C -0.552 175.508 176.094 -0.057 0.000 1.025 350 V CA -0.689 61.569 62.300 -0.070 0.000 0.859 350 V CB 1.387 33.115 31.823 -0.157 0.000 0.988 350 V HN 0.418 nan 8.190 nan 0.000 0.431 351 L N 5.766 126.904 121.223 -0.141 0.000 2.272 351 L HA 0.577 4.917 4.340 0.000 0.000 0.289 351 L C -0.668 176.130 176.870 -0.121 0.000 1.032 351 L CA 0.302 55.153 54.840 0.019 0.000 0.810 351 L CB 0.778 42.907 42.059 0.116 0.000 1.205 351 L HN 0.429 nan 8.230 nan 0.000 0.422 352 F N 5.224 125.252 119.950 0.130 0.000 2.426 352 F HA 0.676 5.203 4.527 -0.000 0.000 0.348 352 F C -0.111 175.592 175.800 -0.162 0.000 1.124 352 F CA -0.886 57.129 58.000 0.026 0.000 1.008 352 F CB 0.961 40.129 39.000 0.280 0.000 1.139 352 F HN 0.279 nan 8.300 nan 0.000 0.452 353 F N -0.121 119.814 119.950 -0.025 0.000 2.654 353 F HA 0.806 5.333 4.527 0.000 0.000 0.308 353 F C -0.874 175.028 175.800 0.169 0.000 1.108 353 F CA -1.391 56.580 58.000 -0.048 0.000 0.957 353 F CB 1.255 40.246 39.000 -0.015 0.000 1.309 353 F HN 0.361 nan 8.300 nan 0.000 0.446 354 S N 1.191 117.160 115.700 0.449 0.000 2.621 354 S HA 0.594 5.064 4.470 0.000 0.000 0.302 354 S C -1.110 173.766 174.600 0.460 0.000 1.093 354 S CA -0.992 57.432 58.200 0.373 0.000 1.017 354 S CB 2.015 65.388 63.200 0.287 0.000 1.077 354 S HN 0.982 nan 8.310 nan 0.000 0.517 355 K N -0.072 120.519 120.400 0.318 0.000 2.130 355 K HA 0.555 4.875 4.320 0.000 0.000 0.268 355 K C 0.940 177.490 176.600 -0.084 0.000 0.983 355 K CA 0.244 56.554 56.287 0.039 0.000 0.893 355 K CB 0.558 33.091 32.500 0.054 0.000 1.066 355 K HN 1.154 nan 8.250 nan 0.000 0.450 356 G N 2.208 110.861 108.800 -0.245 0.000 2.352 356 G HA2 -0.155 3.805 3.960 0.000 0.000 0.204 356 G HA3 -0.155 3.805 3.960 0.000 0.000 0.204 356 G C -0.498 174.350 174.900 -0.088 0.000 1.004 356 G CA -0.476 44.534 45.100 -0.149 0.000 0.648 356 G HN 0.524 nan 8.290 nan 0.000 0.491 357 Q N 1.295 121.074 119.800 -0.034 0.000 2.342 357 Q HA 0.534 4.874 4.340 0.000 0.000 0.267 357 Q C -2.627 173.390 176.000 0.028 0.000 1.038 357 Q CA -1.915 53.891 55.803 0.005 0.000 0.832 357 Q CB 2.845 31.607 28.738 0.040 0.000 1.323 357 Q HN 0.334 nan 8.270 nan 0.000 0.448 358 P HA 0.094 nan 4.420 nan 0.000 0.274 358 P C -0.505 176.843 177.300 0.079 0.000 1.237 358 P CA -0.232 62.893 63.100 0.042 0.000 0.793 358 P CB 0.541 32.254 31.700 0.021 0.000 0.977 359 T N 1.417 116.025 114.554 0.090 0.000 2.814 359 T HA 0.116 4.466 4.350 0.000 0.000 0.297 359 T C 1.297 176.048 174.700 0.084 0.000 0.956 359 T CA -0.101 62.064 62.100 0.108 0.000 1.123 359 T CB 0.629 69.558 68.868 0.102 0.000 0.902 359 T HN 0.245 nan 8.240 nan 0.000 0.528 360 K N 2.198 122.656 120.400 0.097 0.000 2.344 360 K HA 0.231 4.551 4.320 0.000 0.000 0.200 360 K C 0.359 176.995 176.600 0.060 0.000 1.132 360 K CA 0.440 56.768 56.287 0.069 0.000 0.935 360 K CB 0.513 33.053 32.500 0.068 0.000 1.089 360 K HN 0.773 nan 8.250 nan 0.000 0.496 361 E N -0.438 119.818 120.200 0.093 0.000 2.308 361 E HA 0.478 4.828 4.350 0.000 0.000 0.275 361 E C -1.307 175.367 176.600 0.124 0.000 0.890 361 E CA -0.347 56.079 56.400 0.043 0.000 0.754 361 E CB 2.501 32.198 29.700 -0.005 0.000 1.207 361 E HN 0.120 nan 8.360 nan 0.000 0.426 362 I N 2.169 122.790 120.570 0.084 0.000 2.382 362 I HA 0.329 4.499 4.170 0.000 0.000 0.286 362 I C -0.968 175.236 176.117 0.146 0.000 1.002 362 I CA -0.772 60.643 61.300 0.192 0.000 1.135 362 I CB 0.792 38.946 38.000 0.256 0.000 1.288 362 I HN 0.404 nan 8.210 nan 0.000 0.448 363 W N 6.410 127.730 121.300 0.034 0.000 2.332 363 W HA 0.398 5.058 4.660 0.000 0.000 0.306 363 W C -0.497 176.084 176.519 0.104 0.000 1.149 363 W CA -0.294 56.946 57.345 -0.175 0.000 1.271 363 W CB 0.281 29.304 29.460 -0.729 0.000 1.243 363 W HN 0.205 nan 8.180 nan 0.000 0.459 364 F N 3.476 123.613 119.950 0.311 0.000 2.410 364 F HA 0.241 4.768 4.527 -0.000 0.000 0.349 364 F C -0.250 176.105 175.800 0.925 0.000 1.117 364 F CA -1.273 57.077 58.000 0.584 0.000 1.104 364 F CB 0.617 39.950 39.000 0.555 0.000 1.122 364 F HN 0.189 nan 8.300 nan 0.000 0.483 365 Y N 3.406 124.319 120.300 1.021 0.000 2.334 365 Y HA 0.288 4.838 4.550 0.000 0.000 0.336 365 Y C -0.512 175.735 175.900 0.579 0.000 0.960 365 Y CA -1.040 57.624 58.100 0.940 0.000 1.164 365 Y CB 0.732 39.719 38.460 0.879 0.000 1.155 365 Y HN 0.498 nan 8.280 nan 0.000 0.478 366 D N 4.887 125.420 120.400 0.222 0.000 2.359 366 D HA 0.042 4.682 4.640 0.000 0.000 0.230 366 D C -1.200 175.194 176.300 0.157 0.000 1.118 366 D CA 0.010 54.067 54.000 0.096 0.000 0.844 366 D CB 0.323 40.949 40.800 -0.290 0.000 1.059 366 D HN 0.585 nan 8.370 nan 0.000 0.493 367 Y N 4.556 124.963 120.300 0.179 0.000 2.722 367 Y HA 0.303 4.853 4.550 -0.000 0.000 0.314 367 Y C 1.042 176.986 175.900 0.073 0.000 1.008 367 Y CA -0.327 57.884 58.100 0.186 0.000 1.294 367 Y CB 0.072 38.711 38.460 0.299 0.000 1.231 367 Y HN 0.513 nan 8.280 nan 0.000 0.558 368 R N -1.338 119.097 120.500 -0.108 0.000 2.610 368 R HA 0.192 4.532 4.340 0.000 0.000 0.171 368 R C 0.011 176.198 176.300 -0.188 0.000 0.892 368 R CA 0.507 56.517 56.100 -0.149 0.000 1.086 368 R CB 0.218 30.484 30.300 -0.058 0.000 1.320 368 R HN 0.169 nan 8.270 nan 0.000 0.582 369 T N 2.940 117.392 114.554 -0.171 0.000 2.867 369 T HA 0.034 4.384 4.350 0.000 0.000 0.297 369 T C -0.454 174.145 174.700 -0.167 0.000 0.989 369 T CA 0.688 62.688 62.100 -0.168 0.000 1.159 369 T CB 0.606 69.357 68.868 -0.195 0.000 0.928 369 T HN 0.372 nan 8.240 nan 0.000 0.538 370 D N 0.129 120.440 120.400 -0.149 0.000 3.070 370 D HA -0.149 4.491 4.640 0.000 0.000 0.220 370 D C 0.011 176.194 176.300 -0.194 0.000 1.176 370 D CA 0.805 54.721 54.000 -0.140 0.000 0.924 370 D CB -0.790 39.950 40.800 -0.099 0.000 1.124 370 D HN 0.409 nan 8.370 nan 0.000 0.411 371 I N 0.008 120.412 120.570 -0.277 0.000 2.428 371 I HA 0.146 4.316 4.170 0.000 0.000 0.296 371 I C 1.268 177.152 176.117 -0.389 0.000 0.985 371 I CA -0.155 60.884 61.300 -0.436 0.000 1.260 371 I CB 1.645 39.215 38.000 -0.717 0.000 1.389 371 I HN -0.339 nan 8.210 nan 0.000 0.484 372 K N 3.164 123.283 120.400 -0.468 0.000 2.676 372 K HA 0.209 4.529 4.320 0.000 0.000 0.205 372 K C -0.106 176.326 176.600 -0.281 0.000 1.084 372 K CA -0.530 55.574 56.287 -0.306 0.000 1.057 372 K CB -0.255 32.121 32.500 -0.206 0.000 0.791 372 K HN 0.505 nan 8.250 nan 0.000 0.484 373 H N 1.483 120.450 119.070 -0.172 0.000 2.848 373 H HA 0.226 4.782 4.556 0.000 0.000 0.341 373 H C 1.075 176.340 175.328 -0.105 0.000 1.060 373 H CA 0.816 56.778 56.048 -0.143 0.000 1.444 373 H CB 0.849 30.518 29.762 -0.155 0.000 1.446 373 H HN 0.460 nan 8.280 nan 0.000 0.583 374 T N -0.797 113.790 114.554 0.056 0.000 2.831 374 T HA 0.248 4.598 4.350 0.000 0.000 0.287 374 T C 1.081 175.787 174.700 0.011 0.000 1.070 374 T CA -0.988 61.119 62.100 0.012 0.000 1.010 374 T CB 1.450 70.318 68.868 0.001 0.000 1.264 374 T HN 0.253 nan 8.240 nan 0.000 0.532 375 L N 0.825 122.052 121.223 0.006 0.000 2.056 375 L HA 0.276 4.616 4.340 0.000 0.000 0.207 375 L C 2.561 179.444 176.870 0.022 0.000 1.078 375 L CA 2.488 57.337 54.840 0.015 0.000 0.749 375 L CB -1.174 40.906 42.059 0.035 0.000 0.901 375 L HN 0.944 nan 8.230 nan 0.000 0.433 376 A N -2.369 120.464 122.820 0.022 0.000 2.063 376 A HA 0.272 4.592 4.320 0.000 0.000 0.211 376 A C 0.925 178.527 177.584 0.031 0.000 1.177 376 A CA 0.802 52.853 52.037 0.025 0.000 0.759 376 A CB -0.388 18.624 19.000 0.020 0.000 0.857 376 A HN 0.467 nan 8.150 nan 0.000 0.468 377 T N -4.528 110.045 114.554 0.031 0.000 2.883 377 T HA 0.474 4.824 4.350 0.000 0.000 0.301 377 T C -0.311 174.419 174.700 0.050 0.000 1.158 377 T CA -0.251 61.872 62.100 0.038 0.000 1.007 377 T CB 1.187 70.071 68.868 0.027 0.000 1.186 377 T HN 0.119 nan 8.240 nan 0.000 0.499 378 N N 1.030 119.771 118.700 0.067 0.000 2.714 378 N HA -0.154 4.586 4.740 0.000 0.000 0.252 378 N C -0.492 175.115 175.510 0.161 0.000 1.014 378 N CA 0.595 53.705 53.050 0.100 0.000 0.735 378 N CB -0.951 37.566 38.487 0.049 0.000 0.924 378 N HN 0.756 nan 8.380 nan 0.000 0.540 379 K N 0.106 120.565 120.400 0.098 0.000 2.355 379 K HA 0.097 4.417 4.320 0.000 0.000 0.270 379 K C 0.536 177.050 176.600 -0.143 0.000 1.003 379 K CA -0.610 55.690 56.287 0.021 0.000 0.957 379 K CB 0.694 33.215 32.500 0.034 0.000 0.939 379 K HN 0.153 nan 8.250 nan 0.000 0.482 380 L N 3.144 124.177 121.223 -0.316 0.000 2.433 380 L HA 0.025 4.365 4.340 0.000 0.000 0.275 380 L C -0.238 176.562 176.870 -0.117 0.000 1.128 380 L CA 0.941 55.487 54.840 -0.491 0.000 0.875 380 L CB 0.018 41.868 42.059 -0.348 0.000 1.171 380 L HN 0.512 nan 8.230 nan 0.000 0.463 381 E N 3.051 123.290 120.200 0.065 0.000 2.235 381 E HA 0.223 4.573 4.350 0.000 0.000 0.265 381 E C 0.265 176.762 176.600 -0.172 0.000 0.940 381 E CA -0.893 55.464 56.400 -0.072 0.000 0.819 381 E CB 1.675 31.288 29.700 -0.145 0.000 1.206 381 E HN 0.434 nan 8.360 nan 0.000 0.409 382 R N 1.484 121.925 120.500 -0.098 0.000 2.133 382 R HA -0.212 4.128 4.340 0.000 0.000 0.247 382 R C 2.135 178.363 176.300 -0.121 0.000 1.151 382 R CA 2.228 58.282 56.100 -0.077 0.000 0.971 382 R CB -0.669 29.622 30.300 -0.017 0.000 0.866 382 R HN 0.672 nan 8.270 nan 0.000 0.447 383 H N -2.432 116.535 119.070 -0.171 0.000 2.524 383 H HA -0.050 4.506 4.556 0.000 0.000 0.282 383 H C 1.058 176.278 175.328 -0.180 0.000 1.016 383 H CA 1.509 57.446 56.048 -0.185 0.000 1.270 383 H CB -0.476 29.161 29.762 -0.208 0.000 1.394 383 H HN 0.490 nan 8.280 nan 0.000 0.568 384 H N 0.534 119.319 119.070 -0.475 0.000 2.495 384 H HA 0.114 4.670 4.556 0.000 0.000 0.287 384 H C 1.816 176.965 175.328 -0.298 0.000 1.033 384 H CA 0.818 56.706 56.048 -0.267 0.000 1.307 384 H CB 0.371 30.024 29.762 -0.182 0.000 1.401 384 H HN 0.250 nan 8.280 nan 0.000 0.555 385 L N 0.225 121.345 121.223 -0.172 0.000 2.607 385 L HA -0.006 4.334 4.340 0.000 0.000 0.228 385 L C 1.137 177.934 176.870 -0.121 0.000 1.123 385 L CA -0.185 54.530 54.840 -0.208 0.000 0.890 385 L CB 0.253 42.235 42.059 -0.129 0.000 1.103 385 L HN 0.206 nan 8.230 nan 0.000 0.468 386 D N 0.778 121.127 120.400 -0.084 0.000 2.106 386 D HA -0.272 4.368 4.640 0.000 0.000 0.191 386 D C 1.654 177.894 176.300 -0.100 0.000 0.997 386 D CA 1.697 55.658 54.000 -0.065 0.000 0.834 386 D CB 0.003 40.797 40.800 -0.010 0.000 0.956 386 D HN 0.278 nan 8.370 nan 0.000 0.448 387 D N -1.084 119.282 120.400 -0.058 0.000 2.182 387 D HA -0.186 4.454 4.640 0.000 0.000 0.201 387 D C 1.789 177.974 176.300 -0.191 0.000 0.986 387 D CA 0.612 54.594 54.000 -0.030 0.000 0.847 387 D CB -0.168 40.714 40.800 0.137 0.000 0.942 387 D HN 0.164 nan 8.370 nan 0.000 0.467 388 F N 0.033 119.634 119.950 -0.581 0.000 2.187 388 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 388 F C 1.949 177.380 175.800 -0.614 0.000 1.091 388 F CA 0.815 58.205 58.000 -1.016 0.000 1.308 388 F CB -0.439 37.848 39.000 -1.188 0.000 1.030 388 F HN -0.117 nan 8.300 nan 0.000 0.487 389 V N -0.302 119.242 119.914 -0.616 0.000 2.407 389 V HA -0.259 3.861 4.120 0.000 0.000 0.248 389 V C 2.691 178.505 176.094 -0.466 0.000 1.055 389 V CA 1.898 63.843 62.300 -0.591 0.000 1.049 389 V CB -1.118 30.535 31.823 -0.283 0.000 0.662 389 V HN 0.535 nan 8.190 nan 0.000 0.455 390 S N -0.972 114.512 115.700 -0.361 0.000 2.345 390 S HA -0.232 4.238 4.470 0.000 0.000 0.220 390 S C 2.122 176.517 174.600 -0.341 0.000 1.031 390 S CA 1.968 60.013 58.200 -0.259 0.000 0.996 390 S CB -0.607 62.496 63.200 -0.161 0.000 0.882 390 S HN 0.641 nan 8.310 nan 0.000 0.445 391 C N 0.672 119.653 119.300 -0.532 0.000 2.401 391 C HA -0.090 4.370 4.460 0.000 0.000 0.276 391 C C 2.353 176.847 174.990 -0.827 0.000 1.233 391 C CA 1.154 59.647 59.018 -0.875 0.000 1.753 391 C CB -1.846 24.988 27.740 -1.509 0.000 2.029 391 C HN 0.806 nan 8.230 nan 0.000 0.478 392 Y N 2.078 121.768 120.300 -1.017 0.000 2.207 392 Y HA -0.135 4.415 4.550 0.000 0.000 0.287 392 Y C 2.152 177.811 175.900 -0.401 0.000 1.156 392 Y CA 1.827 59.483 58.100 -0.739 0.000 1.182 392 Y CB -0.271 37.601 38.460 -0.980 0.000 0.979 392 Y HN 0.398 nan 8.280 nan 0.000 0.521 393 N N -0.005 118.573 118.700 -0.202 0.000 2.280 393 N HA -0.005 4.735 4.740 0.000 0.000 0.192 393 N C -0.600 174.821 175.510 -0.149 0.000 1.109 393 N CA 0.305 53.267 53.050 -0.146 0.000 0.855 393 N CB 0.028 38.463 38.487 -0.086 0.000 0.974 393 N HN 0.249 nan 8.380 nan 0.000 0.482 394 N N 0.845 119.455 118.700 -0.149 0.000 2.617 394 N HA 0.147 4.887 4.740 0.000 0.000 0.263 394 N C -0.868 174.632 175.510 -0.016 0.000 1.074 394 N CA -0.382 52.621 53.050 -0.078 0.000 0.841 394 N CB 0.629 39.096 38.487 -0.033 0.000 1.221 394 N HN -0.219 nan 8.380 nan 0.000 0.529 395 R N 2.589 122.972 120.500 -0.195 0.000 4.164 395 R HA 0.219 4.559 4.340 0.000 0.000 0.195 395 R C -0.763 175.456 176.300 -0.135 0.000 1.712 395 R CA -0.100 55.645 56.100 -0.592 0.000 1.457 395 R CB -0.494 29.291 30.300 -0.859 0.000 1.387 395 R HN 0.195 nan 8.270 nan 0.000 0.785 396 V N 0.951 120.983 119.914 0.196 0.000 2.483 396 V HA 0.186 4.306 4.120 0.000 0.000 0.297 396 V C 0.442 176.848 176.094 0.520 0.000 1.027 396 V CA -1.062 61.447 62.300 0.349 0.000 0.855 396 V CB 2.429 34.383 31.823 0.219 0.000 0.995 396 V HN 0.403 nan 8.190 nan 0.000 0.424 397 E N 3.498 123.972 120.200 0.457 0.000 2.465 397 E HA 0.068 4.418 4.350 0.000 0.000 0.260 397 E C 0.324 177.133 176.600 0.348 0.000 0.980 397 E CA -0.125 56.482 56.400 0.346 0.000 0.927 397 E CB 0.938 30.698 29.700 0.099 0.000 0.934 397 E HN 0.482 nan 8.360 nan 0.000 0.459 398 I N 2.311 123.147 120.570 0.444 0.000 2.494 398 I HA -0.119 4.051 4.170 0.000 0.000 0.250 398 I C 1.123 177.405 176.117 0.276 0.000 1.112 398 I CA 0.436 61.948 61.300 0.354 0.000 1.438 398 I CB -0.602 37.648 38.000 0.418 0.000 1.111 398 I HN 0.578 nan 8.210 nan 0.000 0.431 399 Y N 3.913 124.315 120.300 0.170 0.000 2.805 399 Y HA -0.043 4.507 4.550 0.000 0.000 0.337 399 Y C 0.290 176.181 175.900 -0.015 0.000 1.252 399 Y CA 0.724 58.856 58.100 0.053 0.000 1.515 399 Y CB 0.233 38.594 38.460 -0.164 0.000 1.305 399 Y HN 0.161 nan 8.280 nan 0.000 0.600 400 D N 4.733 124.701 120.400 -0.720 0.000 2.891 400 D HA 0.385 5.025 4.640 0.000 0.000 0.224 400 D C -1.259 174.455 176.300 -0.977 0.000 1.321 400 D CA -0.457 53.166 54.000 -0.630 0.000 0.929 400 D CB 1.289 41.940 40.800 -0.250 0.000 1.551 400 D HN 0.893 nan 8.370 nan 0.000 0.574 401 A N 3.145 125.452 122.820 -0.856 0.000 2.386 401 A HA 0.393 4.713 4.320 0.000 0.000 0.246 401 A C 1.045 178.476 177.584 -0.255 0.000 1.089 401 A CA 0.565 52.340 52.037 -0.436 0.000 0.790 401 A CB 0.472 19.409 19.000 -0.105 0.000 1.042 401 A HN 0.824 nan 8.150 nan 0.000 0.497 402 E N -0.628 119.485 120.200 -0.144 0.000 4.182 402 E HA -0.209 4.141 4.350 0.000 0.000 0.183 402 E C 1.009 177.552 176.600 -0.095 0.000 1.205 402 E CA 2.423 58.766 56.400 -0.095 0.000 2.410 402 E CB -1.201 28.450 29.700 -0.081 0.000 1.780 402 E HN 0.789 nan 8.360 nan 0.000 0.434 403 N N 0.009 118.636 118.700 -0.121 0.000 2.356 403 N HA 0.077 4.817 4.740 0.000 0.000 0.178 403 N C 0.201 175.662 175.510 -0.082 0.000 1.075 403 N CA 0.759 53.759 53.050 -0.084 0.000 0.889 403 N CB 0.345 38.792 38.487 -0.067 0.000 0.999 403 N HN 0.212 nan 8.380 nan 0.000 0.464 404 N N 0.003 118.617 118.700 -0.144 0.000 2.605 404 N HA 0.124 4.864 4.740 0.000 0.000 0.265 404 N C -2.540 172.889 175.510 -0.136 0.000 1.625 404 N CA -0.948 52.045 53.050 -0.095 0.000 0.862 404 N CB 0.598 39.056 38.487 -0.049 0.000 1.415 404 N HN -0.133 nan 8.380 nan 0.000 0.513 405 P HA -0.015 nan 4.420 nan 0.000 0.244 405 P C 0.061 177.557 177.300 0.327 0.000 1.211 405 P CA 0.886 63.975 63.100 -0.018 0.000 0.760 405 P CB 0.372 32.102 31.700 0.050 0.000 0.961 406 Q N -0.931 119.020 119.800 0.252 0.000 2.171 406 Q HA 0.197 4.537 4.340 0.000 0.000 0.218 406 Q C 1.052 177.250 176.000 0.329 0.000 0.822 406 Q CA -0.114 55.856 55.803 0.279 0.000 0.987 406 Q CB 0.904 29.721 28.738 0.133 0.000 1.144 406 Q HN 0.151 nan 8.270 nan 0.000 0.494 407 G N 0.806 109.847 108.800 0.401 0.000 2.432 407 G HA2 0.011 3.971 3.960 0.000 0.000 0.239 407 G HA3 0.011 3.971 3.960 0.000 0.000 0.239 407 G C 0.623 175.878 174.900 0.593 0.000 1.291 407 G CA -0.260 45.087 45.100 0.411 0.000 0.863 407 G HN 0.175 nan 8.290 nan 0.000 0.560 408 R N 0.608 121.350 120.500 0.403 0.000 2.246 408 R HA 0.058 4.398 4.340 0.000 0.000 0.199 408 R C 0.289 176.883 176.300 0.490 0.000 0.984 408 R CA 0.046 56.298 56.100 0.254 0.000 1.015 408 R CB 0.421 30.582 30.300 -0.232 0.000 0.930 408 R HN 0.696 nan 8.270 nan 0.000 0.475 409 W N 1.791 123.314 121.300 0.372 0.000 2.361 409 W HA 0.379 5.039 4.660 0.000 0.000 0.314 409 W C -0.792 175.967 176.519 0.399 0.000 1.041 409 W CA -0.964 56.683 57.345 0.503 0.000 1.241 409 W CB 0.995 30.772 29.460 0.528 0.000 1.279 409 W HN -0.150 nan 8.180 nan 0.000 0.436 410 R N 4.917 125.484 120.500 0.112 0.000 2.698 410 R HA 0.317 4.657 4.340 0.000 0.000 0.275 410 R C -1.594 174.325 176.300 -0.635 0.000 1.001 410 R CA -0.766 55.074 56.100 -0.433 0.000 0.896 410 R CB 2.434 32.055 30.300 -1.132 0.000 1.218 410 R HN 0.493 nan 8.270 nan 0.000 0.462 411 K N 3.271 123.092 120.400 -0.965 0.000 2.235 411 K HA 0.275 4.595 4.320 0.000 0.000 0.266 411 K C -1.745 174.374 176.600 -0.802 0.000 0.980 411 K CA -0.480 55.081 56.287 -1.210 0.000 0.849 411 K CB 0.936 32.376 32.500 -1.766 0.000 1.098 411 K HN 0.473 nan 8.250 nan 0.000 0.445 412 Y N 4.277 124.268 120.300 -0.515 0.000 2.335 412 Y HA 0.316 4.866 4.550 -0.000 0.000 0.338 412 Y C -2.102 173.661 175.900 -0.228 0.000 0.977 412 Y CA -2.392 55.510 58.100 -0.330 0.000 1.114 412 Y CB 1.661 39.982 38.460 -0.232 0.000 1.182 412 Y HN 0.601 nan 8.280 nan 0.000 0.463 413 P HA -0.033 nan 4.420 nan 0.000 0.268 413 P C 0.851 178.164 177.300 0.022 0.000 1.205 413 P CA 0.080 63.154 63.100 -0.043 0.000 0.771 413 P CB 1.305 32.967 31.700 -0.064 0.000 0.858 414 V N 2.446 122.376 119.914 0.027 0.000 2.407 414 V HA -0.252 3.868 4.120 0.000 0.000 0.248 414 V C 1.717 177.827 176.094 0.026 0.000 1.055 414 V CA 2.006 64.330 62.300 0.040 0.000 1.049 414 V CB -0.938 30.910 31.823 0.041 0.000 0.662 414 V HN 0.580 nan 8.190 nan 0.000 0.455 415 D N 0.022 120.430 120.400 0.012 0.000 2.472 415 D HA -0.303 4.337 4.640 0.000 0.000 0.194 415 D C 2.052 178.358 176.300 0.009 0.000 1.023 415 D CA 2.543 56.546 54.000 0.004 0.000 0.869 415 D CB -0.241 40.554 40.800 -0.008 0.000 0.997 415 D HN 0.664 nan 8.370 nan 0.000 0.463 416 E N -0.338 119.873 120.200 0.017 0.000 2.118 416 E HA -0.172 4.178 4.350 0.000 0.000 0.195 416 E C 2.482 179.093 176.600 0.019 0.000 0.992 416 E CA 0.637 57.053 56.400 0.027 0.000 0.804 416 E CB -0.076 29.671 29.700 0.077 0.000 0.741 416 E HN 0.396 nan 8.360 nan 0.000 0.458 417 I N 0.797 121.380 120.570 0.022 0.000 2.193 417 I HA -0.248 3.922 4.170 0.000 0.000 0.240 417 I C 2.321 178.442 176.117 0.008 0.000 1.084 417 I CA 0.936 62.240 61.300 0.007 0.000 1.365 417 I CB -0.159 37.858 38.000 0.029 0.000 1.064 417 I HN 0.042 nan 8.210 nan 0.000 0.410 418 I N 0.859 121.436 120.570 0.011 0.000 2.248 418 I HA -0.331 3.839 4.170 0.000 0.000 0.248 418 I C 2.556 178.674 176.117 0.002 0.000 1.107 418 I CA 1.440 62.743 61.300 0.005 0.000 1.373 418 I CB -0.462 37.540 38.000 0.005 0.000 1.055 418 I HN 0.215 nan 8.210 nan 0.000 0.418 419 A N 0.448 123.269 122.820 0.002 0.000 2.119 419 A HA -0.026 4.294 4.320 0.000 0.000 0.217 419 A C 1.327 178.910 177.584 -0.001 0.000 1.153 419 A CA 0.360 52.397 52.037 -0.000 0.000 0.692 419 A CB -0.359 18.641 19.000 -0.001 0.000 0.799 419 A HN 0.272 nan 8.150 nan 0.000 0.458 420 R N 0.497 120.995 120.500 -0.002 0.000 2.694 420 R HA 0.138 4.478 4.340 0.000 0.000 0.268 420 R C -0.749 175.551 176.300 0.001 0.000 1.061 420 R CA -0.340 55.758 56.100 -0.005 0.000 1.133 420 R CB 0.166 30.459 30.300 -0.012 0.000 1.020 420 R HN 0.289 nan 8.270 nan 0.000 0.475 421 D N 2.259 122.660 120.400 0.002 0.000 2.487 421 D HA -0.059 4.581 4.640 0.000 0.000 0.243 421 D C -0.094 176.216 176.300 0.018 0.000 1.154 421 D CA 0.780 54.784 54.000 0.007 0.000 0.876 421 D CB 0.414 41.216 40.800 0.004 0.000 1.161 421 D HN 0.295 nan 8.370 nan 0.000 0.478 422 K N 2.015 122.426 120.400 0.019 0.000 3.209 422 K HA -0.206 4.114 4.320 0.000 0.000 0.289 422 K C 0.266 176.879 176.600 0.022 0.000 1.191 422 K CA 1.061 57.364 56.287 0.026 0.000 0.851 422 K CB -2.891 29.637 32.500 0.046 0.000 1.242 422 K HN 0.761 nan 8.250 nan 0.000 0.480 423 T N -0.600 113.963 114.554 0.015 0.000 3.852 423 T HA -0.239 4.111 4.350 0.000 0.000 0.361 423 T C 0.271 174.985 174.700 0.023 0.000 0.759 423 T CA 1.275 63.382 62.100 0.011 0.000 1.899 423 T CB -1.262 67.606 68.868 0.001 0.000 1.822 423 T HN 0.603 nan 8.240 nan 0.000 0.778 424 S N -0.347 115.374 115.700 0.035 0.000 2.549 424 S HA 0.371 4.841 4.470 0.000 0.000 0.283 424 S C 1.060 175.695 174.600 0.060 0.000 1.320 424 S CA -0.602 57.637 58.200 0.065 0.000 1.058 424 S CB 0.356 63.602 63.200 0.077 0.000 0.882 424 S HN 0.491 nan 8.310 nan 0.000 0.498 425 L N 3.038 124.322 121.223 0.102 0.000 2.728 425 L HA 0.287 4.627 4.340 0.000 0.000 0.238 425 L C 0.458 177.471 176.870 0.238 0.000 1.143 425 L CA -0.057 54.886 54.840 0.172 0.000 0.937 425 L CB 0.163 42.318 42.059 0.160 0.000 1.225 425 L HN 0.580 nan 8.230 nan 0.000 0.507 426 D N 1.765 122.270 120.400 0.175 0.000 2.551 426 D HA 0.193 4.833 4.640 0.000 0.000 0.223 426 D C -0.233 176.111 176.300 0.072 0.000 1.144 426 D CA 0.258 54.370 54.000 0.187 0.000 1.025 426 D CB -0.083 40.867 40.800 0.250 0.000 1.085 426 D HN 0.114 nan 8.370 nan 0.000 0.506 427 I N 2.454 123.051 120.570 0.044 0.000 2.389 427 I HA 0.262 4.432 4.170 0.000 0.000 0.288 427 I C 0.475 176.564 176.117 -0.045 0.000 0.999 427 I CA -0.541 60.651 61.300 -0.180 0.000 1.129 427 I CB 1.788 39.307 38.000 -0.802 0.000 1.288 427 I HN 0.165 nan 8.210 nan 0.000 0.444 428 T N 0.915 115.461 114.554 -0.014 0.000 2.907 428 T HA 0.530 4.880 4.350 0.000 0.000 0.290 428 T C -0.197 174.574 174.700 0.118 0.000 1.066 428 T CA -0.565 61.491 62.100 -0.073 0.000 1.012 428 T CB 1.942 70.697 68.868 -0.188 0.000 1.184 428 T HN 0.813 nan 8.240 nan 0.000 0.522 429 W N -0.778 120.504 121.300 -0.030 0.000 2.120 429 W HA 0.534 5.194 4.660 -0.000 0.000 0.227 429 W C -0.617 175.924 176.519 0.036 0.000 0.910 429 W CA -0.739 56.599 57.345 -0.011 0.000 1.111 429 W CB -0.164 29.259 29.460 -0.061 0.000 0.887 429 W HN 0.457 nan 8.180 nan 0.000 0.598 430 I N 3.617 123.904 120.570 -0.471 0.000 2.471 430 I HA 0.299 4.469 4.170 0.000 0.000 0.286 430 I C 0.937 176.994 176.117 -0.100 0.000 1.079 430 I CA 0.032 61.183 61.300 -0.249 0.000 1.398 430 I CB 0.566 38.336 38.000 -0.383 0.000 1.403 430 I HN 0.065 nan 8.210 nan 0.000 0.530 431 K N 8.229 128.622 120.400 -0.012 0.000 2.338 431 K HA 0.372 4.692 4.320 0.000 0.000 0.290 431 K C -2.457 174.125 176.600 -0.030 0.000 1.069 431 K CA -1.381 54.901 56.287 -0.009 0.000 0.941 431 K CB -0.824 31.689 32.500 0.022 0.000 1.023 431 K HN 0.367 nan 8.250 nan 0.000 0.477 432 P HA 0.000 nan 4.420 nan 0.000 0.216 432 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 432 P CB 0.000 31.665 31.700 -0.059 0.000 0.726