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 2y0f_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRRPTPTVYV GRVPIGGAHP IAVQSMTNTP TRDVEATTAQ VLELHRAGSE DATA SEQUENCE IVRLTVNDEE AAKAVPEIKR RLLAEGVEVP LVGDFHFNGH LLLRKYPKMA DATA SEQUENCE EALDKFRINP GTLGRGRHKD EHFAEMIRIA MDLGKPVRIG ANWGSLDPAL DATA SEQUENCE LTELMDRNAS RPEPKSAHEV VLEALVESAV RAYEAALEMG LGEDKLVLSA DATA SEQUENCE KVSKARDLVW VYRELARRTQ APLHLGLTEA GMGVKGIVAS AAALAPLLLE DATA SEQUENCE GIGDTIRVSL TPSPKEPRTK EVEVAQEILQ ALGLRAFAPE VTSCPGCGRT DATA SEQUENCE TSTFFQELAE EVSRRLKERL PEWRARYPGV EELKVAVMGC VVNGPGESKH DATA SEQUENCE AHIGISLPGA GEEPKAPVYA DGKLLTILKG EGIAEEFLRL VEDYVKTRFA DATA SEQUENCE PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.287 176.300 -0.022 0.000 1.140 4 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 4 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 5 R N 3.097 123.582 120.500 -0.025 0.000 2.494 5 R HA 0.051 4.392 4.340 0.000 0.000 0.291 5 R C -0.342 175.947 176.300 -0.017 0.000 0.953 5 R CA 0.539 56.627 56.100 -0.020 0.000 1.098 5 R CB 0.295 30.580 30.300 -0.025 0.000 0.911 5 R HN 0.624 nan 8.270 nan 0.000 0.407 6 R N 6.468 126.961 120.500 -0.011 0.000 2.484 6 R HA 0.082 4.423 4.340 0.000 0.000 0.293 6 R C -1.948 174.348 176.300 -0.006 0.000 1.023 6 R CA -1.084 55.011 56.100 -0.009 0.000 1.037 6 R CB 0.328 30.625 30.300 -0.006 0.000 0.951 6 R HN 0.441 nan 8.270 nan 0.000 0.418 7 P HA 0.128 nan 4.420 nan 0.000 0.275 7 P C -0.992 176.313 177.300 0.008 0.000 1.228 7 P CA -0.212 62.885 63.100 -0.004 0.000 0.786 7 P CB 1.560 33.256 31.700 -0.006 0.000 0.927 8 T N -1.057 113.507 114.554 0.017 0.000 2.841 8 T HA 0.675 5.026 4.350 0.000 0.000 0.296 8 T C -2.838 171.889 174.700 0.044 0.000 1.166 8 T CA -1.911 60.209 62.100 0.034 0.000 1.007 8 T CB 1.124 70.016 68.868 0.040 0.000 1.253 8 T HN 0.169 nan 8.240 nan 0.000 0.511 9 P HA 0.397 nan 4.420 nan 0.000 0.279 9 P C -0.628 176.711 177.300 0.066 0.000 1.282 9 P CA -0.310 62.827 63.100 0.062 0.000 0.788 9 P CB 0.199 31.937 31.700 0.065 0.000 1.139 10 T N 0.017 114.612 114.554 0.070 0.000 2.767 10 T HA 0.367 4.717 4.350 0.000 0.000 0.288 10 T C -0.177 174.498 174.700 -0.041 0.000 0.963 10 T CA -0.333 61.776 62.100 0.014 0.000 1.019 10 T CB 0.534 69.428 68.868 0.043 0.000 0.923 10 T HN 0.077 nan 8.240 nan 0.000 0.468 11 V N 4.365 124.209 119.914 -0.117 0.000 2.378 11 V HA 0.313 4.433 4.120 0.000 0.000 0.288 11 V C -0.906 175.075 176.094 -0.188 0.000 1.016 11 V CA -1.026 61.232 62.300 -0.070 0.000 0.840 11 V CB 0.662 32.478 31.823 -0.011 0.000 0.994 11 V HN 0.807 nan 8.190 nan 0.000 0.431 12 Y N 3.469 123.734 120.300 -0.058 0.000 2.359 12 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 12 Y C 0.398 176.265 175.900 -0.054 0.000 1.058 12 Y CA -0.115 57.944 58.100 -0.070 0.000 1.244 12 Y CB 1.321 39.743 38.460 -0.062 0.000 1.187 12 Y HN 0.378 nan 8.280 nan 0.000 0.510 13 V N 4.778 124.737 119.914 0.076 0.000 2.284 13 V HA 0.511 4.631 4.120 0.000 0.000 0.274 13 V C 0.703 176.833 176.094 0.061 0.000 1.023 13 V CA -0.095 62.232 62.300 0.045 0.000 0.808 13 V CB 0.312 32.147 31.823 0.020 0.000 1.035 13 V HN 1.151 nan 8.190 nan 0.000 0.445 14 G N 5.593 114.425 108.800 0.052 0.000 2.591 14 G HA2 -0.299 3.661 3.960 0.000 0.000 0.298 14 G HA3 -0.299 3.661 3.960 0.000 0.000 0.298 14 G C 0.772 175.725 174.900 0.089 0.000 1.195 14 G CA 0.586 45.712 45.100 0.044 0.000 0.989 14 G HN 0.584 nan 8.290 nan 0.000 0.551 15 R N -0.067 120.485 120.500 0.086 0.000 2.334 15 R HA 0.292 4.632 4.340 0.000 0.000 0.220 15 R C 0.299 176.708 176.300 0.181 0.000 0.917 15 R CA 0.222 56.404 56.100 0.137 0.000 1.073 15 R CB 0.462 30.805 30.300 0.072 0.000 1.056 15 R HN 0.265 nan 8.270 nan 0.000 0.506 16 V N 4.709 124.691 119.914 0.114 0.000 2.385 16 V HA 0.185 4.305 4.120 0.000 0.000 0.269 16 V C -2.006 174.006 176.094 -0.137 0.000 1.043 16 V CA -1.849 60.463 62.300 0.021 0.000 0.906 16 V CB 1.194 33.028 31.823 0.018 0.000 0.995 16 V HN 0.008 nan 8.190 nan 0.000 0.467 17 P HA 0.436 nan 4.420 nan 0.000 0.284 17 P C -1.059 175.891 177.300 -0.583 0.000 1.253 17 P CA -0.331 62.230 63.100 -0.898 0.000 0.800 17 P CB 1.500 32.352 31.700 -1.413 0.000 0.961 18 I N 1.826 122.122 120.570 -0.458 0.000 2.498 18 I HA 0.736 4.907 4.170 0.000 0.000 0.290 18 I C 0.694 176.771 176.117 -0.066 0.000 1.032 18 I CA -0.170 61.032 61.300 -0.163 0.000 1.073 18 I CB 1.048 38.999 38.000 -0.081 0.000 1.251 18 I HN 0.695 nan 8.210 nan 0.000 0.426 19 G N 3.292 112.129 108.800 0.061 0.000 2.353 19 G HA2 0.267 4.227 3.960 0.000 0.000 0.308 19 G HA3 0.267 4.227 3.960 0.000 0.000 0.308 19 G C 0.371 175.344 174.900 0.123 0.000 1.418 19 G CA -0.304 44.869 45.100 0.122 0.000 0.966 19 G HN 0.784 nan 8.290 nan 0.000 0.638 20 G N -0.304 108.528 108.800 0.053 0.000 2.448 20 G HA2 0.280 4.240 3.960 0.000 0.000 0.219 20 G HA3 0.280 4.240 3.960 0.000 0.000 0.219 20 G C 1.764 176.626 174.900 -0.063 0.000 1.127 20 G CA 2.061 47.161 45.100 0.000 0.000 0.766 20 G HN 1.796 nan 8.290 nan 0.000 0.552 21 A N -0.366 122.356 122.820 -0.164 0.000 2.238 21 A HA 0.261 4.581 4.320 0.000 0.000 0.208 21 A C 0.791 178.039 177.584 -0.559 0.000 1.177 21 A CA 0.110 51.910 52.037 -0.395 0.000 0.804 21 A CB -0.159 18.522 19.000 -0.532 0.000 0.823 21 A HN 0.462 nan 8.150 nan 0.000 0.482 22 H N -1.203 117.847 119.070 -0.034 0.000 2.834 22 H HA 0.406 4.962 4.556 0.000 0.000 0.369 22 H C -2.844 172.468 175.328 -0.027 0.000 1.174 22 H CA -2.236 53.790 56.048 -0.036 0.000 1.165 22 H CB 0.732 30.453 29.762 -0.068 0.000 1.820 22 H HN -0.006 nan 8.280 nan 0.000 0.558 23 P HA 0.044 nan 4.420 nan 0.000 0.275 23 P C -0.006 177.317 177.300 0.039 0.000 1.228 23 P CA -0.565 62.565 63.100 0.048 0.000 0.786 23 P CB 0.507 32.226 31.700 0.032 0.000 0.927 24 I N 1.189 121.772 120.570 0.020 0.000 2.845 24 I HA -0.013 4.157 4.170 0.000 0.000 0.290 24 I C 1.092 177.215 176.117 0.011 0.000 1.202 24 I CA -0.343 60.963 61.300 0.011 0.000 1.406 24 I CB -1.716 36.285 38.000 0.000 0.000 1.383 24 I HN 0.335 nan 8.210 nan 0.000 0.549 25 A N 7.298 130.125 122.820 0.012 0.000 2.409 25 A HA 0.451 4.772 4.320 0.000 0.000 0.262 25 A C 0.193 177.789 177.584 0.020 0.000 1.113 25 A CA -0.462 51.586 52.037 0.018 0.000 0.790 25 A CB 0.261 19.274 19.000 0.022 0.000 1.046 25 A HN 0.483 nan 8.150 nan 0.000 0.496 26 V N 2.867 122.800 119.914 0.032 0.000 2.686 26 V HA 0.337 4.457 4.120 0.000 0.000 0.295 26 V C 0.429 176.556 176.094 0.055 0.000 1.055 26 V CA 0.049 62.372 62.300 0.038 0.000 1.050 26 V CB 1.055 32.913 31.823 0.058 0.000 0.984 26 V HN 1.033 nan 8.190 nan 0.000 0.482 27 Q N 2.643 122.477 119.800 0.058 0.000 2.456 27 Q HA 0.739 5.079 4.340 0.000 0.000 0.283 27 Q C -1.034 175.018 176.000 0.087 0.000 1.084 27 Q CA -0.550 55.307 55.803 0.090 0.000 0.801 27 Q CB 2.490 31.308 28.738 0.133 0.000 1.434 27 Q HN 0.930 nan 8.270 nan 0.000 0.419 28 S N 1.711 117.466 115.700 0.092 0.000 2.607 28 S HA 0.731 5.201 4.470 0.000 0.000 0.273 28 S C -1.078 173.566 174.600 0.074 0.000 1.148 28 S CA -0.953 57.294 58.200 0.078 0.000 0.833 28 S CB 1.565 64.804 63.200 0.065 0.000 1.130 28 S HN 0.742 nan 8.310 nan 0.000 0.470 29 M N 2.458 122.095 119.600 0.062 0.000 2.395 29 M HA 0.468 4.948 4.480 0.000 0.000 0.307 29 M C -0.409 175.913 176.300 0.037 0.000 1.091 29 M CA -0.362 54.968 55.300 0.050 0.000 0.919 29 M CB 2.255 34.888 32.600 0.055 0.000 1.662 29 M HN 1.046 nan 8.290 nan 0.000 0.440 30 T N 0.644 115.214 114.554 0.026 0.000 2.856 30 T HA 0.258 4.608 4.350 0.000 0.000 0.306 30 T C 0.338 175.047 174.700 0.015 0.000 1.062 30 T CA -0.408 61.703 62.100 0.018 0.000 1.083 30 T CB 0.296 69.169 68.868 0.008 0.000 0.984 30 T HN 0.806 nan 8.240 nan 0.000 0.542 31 N N -1.273 117.434 118.700 0.012 0.000 2.184 31 N HA 0.094 4.834 4.740 0.000 0.000 0.234 31 N C -0.032 175.481 175.510 0.004 0.000 1.282 31 N CA -0.427 52.628 53.050 0.009 0.000 0.877 31 N CB -0.092 38.403 38.487 0.012 0.000 1.184 31 N HN 0.793 nan 8.380 nan 0.000 0.510 32 T N -0.948 113.607 114.554 0.002 0.000 2.910 32 T HA 0.475 4.825 4.350 0.000 0.000 0.293 32 T C -2.689 172.006 174.700 -0.007 0.000 1.015 32 T CA -1.511 60.588 62.100 -0.002 0.000 1.094 32 T CB 0.986 69.853 68.868 -0.002 0.000 0.968 32 T HN -0.077 nan 8.240 nan 0.000 0.521 33 P HA 0.143 nan 4.420 nan 0.000 0.262 33 P C 0.903 178.191 177.300 -0.021 0.000 1.199 33 P CA -0.069 63.022 63.100 -0.014 0.000 0.763 33 P CB 0.189 31.882 31.700 -0.012 0.000 0.790 34 T N 2.997 117.533 114.554 -0.030 0.000 2.881 34 T HA -0.172 4.178 4.350 0.000 0.000 0.270 34 T C 1.644 176.319 174.700 -0.042 0.000 1.068 34 T CA 1.279 63.355 62.100 -0.039 0.000 1.131 34 T CB -0.312 68.521 68.868 -0.057 0.000 0.871 34 T HN 0.553 nan 8.240 nan 0.000 0.479 35 R N 1.503 121.978 120.500 -0.042 0.000 2.200 35 R HA -0.048 4.292 4.340 0.000 0.000 0.234 35 R C 0.477 176.757 176.300 -0.033 0.000 1.127 35 R CA 1.143 57.217 56.100 -0.044 0.000 0.989 35 R CB -0.398 29.878 30.300 -0.040 0.000 0.869 35 R HN 0.176 nan 8.270 nan 0.000 0.459 36 D N 1.061 121.446 120.400 -0.025 0.000 2.365 36 D HA 0.079 4.719 4.640 0.000 0.000 0.237 36 D C 1.014 177.303 176.300 -0.017 0.000 1.190 36 D CA -0.268 53.721 54.000 -0.018 0.000 0.867 36 D CB 1.780 42.573 40.800 -0.012 0.000 1.050 36 D HN -0.113 nan 8.370 nan 0.000 0.491 37 V N 4.585 124.489 119.914 -0.017 0.000 2.307 37 V HA -0.198 3.923 4.120 0.000 0.000 0.245 37 V C 2.354 178.443 176.094 -0.009 0.000 1.045 37 V CA 1.643 63.934 62.300 -0.015 0.000 1.024 37 V CB -0.352 31.462 31.823 -0.016 0.000 0.651 37 V HN 0.640 nan 8.190 nan 0.000 0.449 38 E N 1.541 121.737 120.200 -0.007 0.000 2.028 38 E HA -0.163 4.187 4.350 0.000 0.000 0.190 38 E C 2.300 178.899 176.600 -0.001 0.000 0.984 38 E CA 1.570 57.968 56.400 -0.003 0.000 0.800 38 E CB -0.755 28.944 29.700 -0.002 0.000 0.758 38 E HN 0.476 nan 8.360 nan 0.000 0.448 39 A N 1.698 124.517 122.820 -0.002 0.000 1.902 39 A HA -0.148 4.172 4.320 0.000 0.000 0.217 39 A C 2.503 180.088 177.584 0.001 0.000 1.181 39 A CA 2.372 54.409 52.037 0.000 0.000 0.623 39 A CB -1.185 17.815 19.000 -0.001 0.000 0.818 39 A HN 0.346 nan 8.150 nan 0.000 0.443 40 T N -0.231 114.321 114.554 -0.003 0.000 2.746 40 T HA -0.122 4.229 4.350 0.000 0.000 0.267 40 T C 2.003 176.703 174.700 0.001 0.000 1.039 40 T CA 1.894 63.992 62.100 -0.003 0.000 1.142 40 T CB -0.594 68.267 68.868 -0.011 0.000 0.866 40 T HN 0.557 nan 8.240 nan 0.000 0.444 41 T N 2.091 116.645 114.554 -0.000 0.000 2.652 41 T HA -0.065 4.285 4.350 0.000 0.000 0.267 41 T C 2.421 177.128 174.700 0.011 0.000 1.039 41 T CA 1.304 63.405 62.100 0.002 0.000 1.153 41 T CB -0.598 68.270 68.868 -0.001 0.000 0.863 41 T HN 0.448 nan 8.240 nan 0.000 0.428 42 A N 0.826 123.652 122.820 0.011 0.000 1.933 42 A HA -0.137 4.183 4.320 0.000 0.000 0.218 42 A C 2.252 179.849 177.584 0.022 0.000 1.175 42 A CA 1.778 53.824 52.037 0.016 0.000 0.628 42 A CB -0.643 18.364 19.000 0.012 0.000 0.814 42 A HN 0.565 nan 8.150 nan 0.000 0.444 43 Q N -0.350 119.461 119.800 0.019 0.000 2.083 43 Q HA -0.089 4.252 4.340 0.000 0.000 0.198 43 Q C 1.946 177.967 176.000 0.035 0.000 0.969 43 Q CA 1.600 57.418 55.803 0.023 0.000 0.838 43 Q CB -0.144 28.604 28.738 0.018 0.000 0.900 43 Q HN 0.395 nan 8.270 nan 0.000 0.436 44 V N 1.306 121.238 119.914 0.031 0.000 2.392 44 V HA -0.300 3.820 4.120 0.000 0.000 0.249 44 V C 2.294 178.432 176.094 0.073 0.000 1.059 44 V CA 1.574 63.900 62.300 0.043 0.000 1.051 44 V CB -0.530 31.305 31.823 0.019 0.000 0.658 44 V HN 0.384 nan 8.190 nan 0.000 0.455 45 L N 0.344 121.604 121.223 0.061 0.000 2.056 45 L HA -0.188 4.152 4.340 0.000 0.000 0.207 45 L C 2.722 179.652 176.870 0.101 0.000 1.078 45 L CA 2.095 56.988 54.840 0.088 0.000 0.749 45 L CB -0.664 41.429 42.059 0.057 0.000 0.901 45 L HN 0.561 nan 8.230 nan 0.000 0.433 46 E N 0.286 120.526 120.200 0.066 0.000 2.216 46 E HA -0.160 4.190 4.350 0.000 0.000 0.192 46 E C 2.212 178.843 176.600 0.051 0.000 0.988 46 E CA 0.718 57.147 56.400 0.049 0.000 0.834 46 E CB -0.259 29.460 29.700 0.032 0.000 0.772 46 E HN 0.465 nan 8.360 nan 0.000 0.479 47 L N 0.656 121.920 121.223 0.068 0.000 1.988 47 L HA -0.160 4.181 4.340 0.000 0.000 0.207 47 L C 2.853 179.775 176.870 0.086 0.000 1.071 47 L CA 1.766 56.648 54.840 0.070 0.000 0.744 47 L CB -0.701 41.402 42.059 0.074 0.000 0.893 47 L HN 0.244 nan 8.230 nan 0.000 0.433 48 H N 0.486 119.572 119.070 0.028 0.000 2.426 48 H HA -0.147 4.408 4.556 -0.001 0.000 0.298 48 H C 2.270 177.617 175.328 0.033 0.000 1.107 48 H CA 1.689 57.756 56.048 0.031 0.000 1.298 48 H CB 0.126 29.903 29.762 0.026 0.000 1.377 48 H HN 0.110 nan 8.280 nan 0.000 0.519 49 R N -0.605 119.867 120.500 -0.047 0.000 2.236 49 R HA 0.143 4.483 4.340 0.000 0.000 0.208 49 R C 2.172 178.433 176.300 -0.065 0.000 1.036 49 R CA 0.647 56.693 56.100 -0.091 0.000 1.001 49 R CB 0.171 30.469 30.300 -0.003 0.000 0.896 49 R HN 0.348 nan 8.270 nan 0.000 0.464 50 A N 0.189 122.990 122.820 -0.031 0.000 2.123 50 A HA 0.184 4.504 4.320 0.000 0.000 0.214 50 A C 1.415 179.002 177.584 0.005 0.000 1.152 50 A CA 1.178 53.211 52.037 -0.006 0.000 0.728 50 A CB 0.239 19.243 19.000 0.006 0.000 0.814 50 A HN 0.425 nan 8.150 nan 0.000 0.464 51 G N -1.573 107.209 108.800 -0.030 0.000 2.321 51 G HA2 -0.068 3.892 3.960 0.000 0.000 0.174 51 G HA3 -0.068 3.892 3.960 0.000 0.000 0.174 51 G C 0.244 175.151 174.900 0.011 0.000 1.008 51 G CA 0.261 45.356 45.100 -0.007 0.000 0.739 51 G HN 0.796 nan 8.290 nan 0.000 0.502 52 S N 0.231 115.943 115.700 0.021 0.000 2.443 52 S HA 0.384 4.854 4.470 0.000 0.000 0.284 52 S C 1.432 176.106 174.600 0.123 0.000 1.206 52 S CA 0.374 58.618 58.200 0.072 0.000 1.074 52 S CB 0.798 64.052 63.200 0.090 0.000 0.963 52 S HN 0.365 nan 8.310 nan 0.000 0.501 53 E N 3.997 124.262 120.200 0.108 0.000 2.274 53 E HA 0.195 4.545 4.350 0.000 0.000 0.194 53 E C -0.187 176.504 176.600 0.151 0.000 0.996 53 E CA 0.794 57.281 56.400 0.146 0.000 0.840 53 E CB 0.157 29.908 29.700 0.085 0.000 0.772 53 E HN 0.648 nan 8.360 nan 0.000 0.491 54 I N 0.023 120.665 120.570 0.120 0.000 2.686 54 I HA 0.278 4.448 4.170 0.000 0.000 0.295 54 I C -1.153 175.019 176.117 0.092 0.000 1.114 54 I CA -1.088 60.267 61.300 0.092 0.000 1.038 54 I CB 2.572 40.621 38.000 0.081 0.000 1.238 54 I HN -0.319 nan 8.210 nan 0.000 0.420 55 V N 4.979 124.935 119.914 0.070 0.000 2.656 55 V HA 0.516 4.636 4.120 0.000 0.000 0.307 55 V C -0.307 175.815 176.094 0.046 0.000 1.051 55 V CA -0.752 61.586 62.300 0.063 0.000 0.893 55 V CB 2.110 33.967 31.823 0.056 0.000 0.999 55 V HN 0.688 nan 8.190 nan 0.000 0.426 56 R N 3.992 124.519 120.500 0.046 0.000 2.407 56 R HA 0.774 5.114 4.340 0.000 0.000 0.303 56 R C -1.443 174.861 176.300 0.007 0.000 0.981 56 R CA -0.497 55.618 56.100 0.026 0.000 0.905 56 R CB 0.996 31.316 30.300 0.032 0.000 1.099 56 R HN 0.722 nan 8.270 nan 0.000 0.459 57 L N 2.580 123.790 121.223 -0.022 0.000 2.334 57 L HA 0.453 4.794 4.340 0.000 0.000 0.273 57 L C -0.044 176.771 176.870 -0.091 0.000 1.013 57 L CA -1.120 53.693 54.840 -0.046 0.000 0.816 57 L CB 2.108 44.134 42.059 -0.055 0.000 1.278 57 L HN 0.611 nan 8.230 nan 0.000 0.431 58 T N 1.891 116.401 114.554 -0.073 0.000 2.834 58 T HA 0.274 4.624 4.350 0.000 0.000 0.298 58 T C 0.054 174.661 174.700 -0.155 0.000 0.966 58 T CA -0.133 61.914 62.100 -0.088 0.000 1.141 58 T CB 0.717 69.567 68.868 -0.030 0.000 0.905 58 T HN 0.297 nan 8.240 nan 0.000 0.535 59 V N 5.313 125.057 119.914 -0.284 0.000 2.276 59 V HA 0.332 4.452 4.120 0.000 0.000 0.268 59 V C 0.813 176.797 176.094 -0.183 0.000 1.032 59 V CA -0.556 61.556 62.300 -0.313 0.000 0.810 59 V CB 0.655 32.123 31.823 -0.592 0.000 1.060 59 V HN 0.868 nan 8.190 nan 0.000 0.446 60 N N 2.113 120.782 118.700 -0.051 0.000 2.239 60 N HA 0.081 4.821 4.740 0.000 0.000 0.208 60 N C -0.076 175.467 175.510 0.054 0.000 1.200 60 N CA 0.322 53.396 53.050 0.039 0.000 0.895 60 N CB 1.403 39.923 38.487 0.054 0.000 1.085 60 N HN 0.835 nan 8.380 nan 0.000 0.500 61 D N -1.262 119.150 120.400 0.020 0.000 2.533 61 D HA 0.221 4.861 4.640 0.000 0.000 0.247 61 D C 0.705 177.007 176.300 0.002 0.000 1.056 61 D CA -0.472 53.541 54.000 0.023 0.000 1.054 61 D CB 0.827 41.632 40.800 0.009 0.000 1.400 61 D HN -0.222 nan 8.370 nan 0.000 0.533 62 E N -0.550 119.662 120.200 0.020 0.000 2.072 62 E HA -0.152 4.198 4.350 0.000 0.000 0.191 62 E C 1.388 177.882 176.600 -0.176 0.000 0.985 62 E CA 0.952 57.347 56.400 -0.008 0.000 0.801 62 E CB 0.091 29.867 29.700 0.126 0.000 0.750 62 E HN 0.488 nan 8.360 nan 0.000 0.452 63 E N 0.807 120.950 120.200 -0.095 0.000 2.077 63 E HA -0.185 4.165 4.350 0.000 0.000 0.193 63 E C 2.127 178.648 176.600 -0.131 0.000 0.989 63 E CA 1.031 57.368 56.400 -0.105 0.000 0.800 63 E CB -0.284 29.386 29.700 -0.051 0.000 0.746 63 E HN 0.212 nan 8.360 nan 0.000 0.452 64 A N 1.893 124.647 122.820 -0.109 0.000 1.933 64 A HA -0.085 4.235 4.320 0.000 0.000 0.218 64 A C 2.489 179.981 177.584 -0.153 0.000 1.175 64 A CA 2.059 54.031 52.037 -0.109 0.000 0.628 64 A CB -0.620 18.328 19.000 -0.087 0.000 0.814 64 A HN 0.282 nan 8.150 nan 0.000 0.444 65 A N 0.078 122.768 122.820 -0.217 0.000 1.865 65 A HA -0.213 4.107 4.320 0.000 0.000 0.217 65 A C 2.086 179.454 177.584 -0.360 0.000 1.191 65 A CA 1.921 53.784 52.037 -0.290 0.000 0.623 65 A CB -0.546 18.197 19.000 -0.428 0.000 0.826 65 A HN 0.545 nan 8.150 nan 0.000 0.444 66 K N -0.377 119.734 120.400 -0.482 0.000 2.160 66 K HA -0.123 4.198 4.320 0.000 0.000 0.206 66 K C 2.078 178.590 176.600 -0.145 0.000 1.047 66 K CA 1.147 57.252 56.287 -0.302 0.000 0.930 66 K CB -0.316 32.038 32.500 -0.243 0.000 0.720 66 K HN 0.481 nan 8.250 nan 0.000 0.450 67 A N 0.809 123.553 122.820 -0.126 0.000 2.067 67 A HA -0.037 4.283 4.320 0.000 0.000 0.217 67 A C 2.255 179.806 177.584 -0.055 0.000 1.156 67 A CA 0.721 52.713 52.037 -0.075 0.000 0.683 67 A CB -0.261 18.700 19.000 -0.066 0.000 0.808 67 A HN 0.041 nan 8.150 nan 0.000 0.455 68 V N 0.821 120.700 119.914 -0.059 0.000 2.237 68 V HA -0.169 3.951 4.120 0.000 0.000 0.245 68 V C -0.099 175.990 176.094 -0.008 0.000 1.046 68 V CA 2.598 64.881 62.300 -0.028 0.000 1.007 68 V CB -1.479 30.335 31.823 -0.015 0.000 0.638 68 V HN 0.375 nan 8.190 nan 0.000 0.445 69 P HA -0.144 nan 4.420 nan 0.000 0.216 69 P C 1.630 178.931 177.300 0.001 0.000 1.150 69 P CA 1.261 64.367 63.100 0.010 0.000 0.843 69 P CB -0.007 31.702 31.700 0.016 0.000 0.787 70 E N -0.557 119.638 120.200 -0.008 0.000 2.072 70 E HA -0.098 4.252 4.350 0.000 0.000 0.191 70 E C 2.129 178.723 176.600 -0.009 0.000 0.985 70 E CA 0.819 57.214 56.400 -0.009 0.000 0.801 70 E CB -0.704 28.989 29.700 -0.012 0.000 0.750 70 E HN 0.286 nan 8.360 nan 0.000 0.452 71 I N 1.195 121.758 120.570 -0.013 0.000 2.118 71 I HA -0.330 3.840 4.170 0.000 0.000 0.241 71 I C 2.709 178.820 176.117 -0.010 0.000 1.070 71 I CA 1.367 62.660 61.300 -0.012 0.000 1.327 71 I CB -0.489 37.501 38.000 -0.016 0.000 1.034 71 I HN 0.085 nan 8.210 nan 0.000 0.405 72 K N 1.029 121.425 120.400 -0.007 0.000 2.044 72 K HA -0.240 4.080 4.320 0.000 0.000 0.210 72 K C 2.382 178.976 176.600 -0.009 0.000 1.049 72 K CA 1.644 57.927 56.287 -0.007 0.000 0.927 72 K CB -0.166 32.336 32.500 0.003 0.000 0.713 72 K HN 0.206 nan 8.250 nan 0.000 0.443 73 R N 0.430 120.927 120.500 -0.004 0.000 2.153 73 R HA -0.033 4.307 4.340 0.000 0.000 0.218 73 R C 2.217 178.514 176.300 -0.005 0.000 1.072 73 R CA 0.840 56.938 56.100 -0.004 0.000 0.990 73 R CB 0.075 30.375 30.300 -0.000 0.000 0.889 73 R HN 0.140 nan 8.270 nan 0.000 0.452 74 R N 0.062 120.559 120.500 -0.006 0.000 2.092 74 R HA -0.040 4.300 4.340 0.000 0.000 0.231 74 R C 2.303 178.599 176.300 -0.008 0.000 1.119 74 R CA 1.044 57.141 56.100 -0.006 0.000 0.970 74 R CB -0.161 30.136 30.300 -0.005 0.000 0.864 74 R HN 0.187 nan 8.270 nan 0.000 0.440 75 L N 0.364 121.579 121.223 -0.014 0.000 1.976 75 L HA -0.221 4.119 4.340 0.000 0.000 0.209 75 L C 2.201 179.056 176.870 -0.024 0.000 1.071 75 L CA 1.411 56.236 54.840 -0.024 0.000 0.746 75 L CB -0.496 41.538 42.059 -0.042 0.000 0.890 75 L HN 0.173 nan 8.230 nan 0.000 0.432 76 L N -0.308 120.902 121.223 -0.022 0.000 2.187 76 L HA -0.203 4.137 4.340 0.000 0.000 0.213 76 L C 2.643 179.508 176.870 -0.009 0.000 1.100 76 L CA 1.097 55.926 54.840 -0.018 0.000 0.765 76 L CB -0.814 41.236 42.059 -0.014 0.000 0.904 76 L HN 0.254 nan 8.230 nan 0.000 0.437 77 A N -0.347 122.469 122.820 -0.006 0.000 2.168 77 A HA -0.082 4.238 4.320 0.000 0.000 0.215 77 A C 1.837 179.421 177.584 0.001 0.000 1.152 77 A CA 0.884 52.920 52.037 -0.002 0.000 0.716 77 A CB -0.222 18.778 19.000 -0.001 0.000 0.794 77 A HN 0.476 nan 8.150 nan 0.000 0.465 78 E N -0.450 119.751 120.200 0.001 0.000 2.476 78 E HA 0.252 4.603 4.350 0.000 0.000 0.196 78 E C 0.710 177.315 176.600 0.009 0.000 1.029 78 E CA 0.322 56.726 56.400 0.007 0.000 0.896 78 E CB -0.355 29.352 29.700 0.012 0.000 1.012 78 E HN 0.674 nan 8.360 nan 0.000 0.475 79 G N 1.406 110.208 108.800 0.003 0.000 2.392 79 G HA2 -0.225 3.735 3.960 0.000 0.000 0.290 79 G HA3 -0.225 3.735 3.960 0.000 0.000 0.290 79 G C -0.210 174.695 174.900 0.008 0.000 1.032 79 G CA 0.237 45.339 45.100 0.004 0.000 1.269 79 G HN 0.174 nan 8.290 nan 0.000 0.511 80 V N 2.018 121.924 119.914 -0.013 0.000 2.637 80 V HA 0.216 4.336 4.120 0.000 0.000 0.274 80 V C -0.025 176.007 176.094 -0.103 0.000 1.004 80 V CA -0.981 61.298 62.300 -0.035 0.000 0.894 80 V CB 1.482 33.289 31.823 -0.026 0.000 1.046 80 V HN 0.586 nan 8.190 nan 0.000 0.467 81 E N 3.648 123.795 120.200 -0.089 0.000 2.129 81 E HA 0.440 4.790 4.350 0.000 0.000 0.283 81 E C -0.642 175.840 176.600 -0.197 0.000 1.080 81 E CA -0.184 56.159 56.400 -0.094 0.000 0.867 81 E CB 2.569 32.250 29.700 -0.031 0.000 1.056 81 E HN 0.295 nan 8.360 nan 0.000 0.404 82 V N 5.125 124.913 119.914 -0.210 0.000 2.524 82 V HA 0.279 4.400 4.120 0.000 0.000 0.297 82 V C -2.617 173.420 176.094 -0.095 0.000 1.035 82 V CA -2.307 59.845 62.300 -0.247 0.000 0.867 82 V CB 2.189 33.756 31.823 -0.428 0.000 1.004 82 V HN 0.458 nan 8.190 nan 0.000 0.426 83 P HA 0.348 nan 4.420 nan 0.000 0.271 83 P C -1.201 176.104 177.300 0.007 0.000 1.220 83 P CA -0.254 62.844 63.100 -0.003 0.000 0.768 83 P CB 0.554 32.266 31.700 0.020 0.000 0.848 84 L N 4.217 125.448 121.223 0.014 0.000 2.322 84 L HA 0.382 4.722 4.340 0.000 0.000 0.281 84 L C -0.406 176.490 176.870 0.044 0.000 1.014 84 L CA -0.487 54.367 54.840 0.023 0.000 0.815 84 L CB 1.925 43.996 42.059 0.020 0.000 1.247 84 L HN 0.109 nan 8.230 nan 0.000 0.421 85 V N 2.460 122.399 119.914 0.042 0.000 2.384 85 V HA 0.658 4.778 4.120 0.000 0.000 0.287 85 V C 0.612 176.727 176.094 0.035 0.000 1.020 85 V CA -0.826 61.511 62.300 0.061 0.000 0.850 85 V CB 1.409 33.259 31.823 0.046 0.000 0.987 85 V HN 0.855 nan 8.190 nan 0.000 0.436 86 G N 2.234 111.084 108.800 0.083 0.000 2.339 86 G HA2 0.379 4.339 3.960 0.000 0.000 0.287 86 G HA3 0.379 4.339 3.960 0.000 0.000 0.287 86 G C -0.650 174.092 174.900 -0.265 0.000 1.163 86 G CA -0.155 44.866 45.100 -0.132 0.000 0.872 86 G HN 0.635 nan 8.290 nan 0.000 0.464 87 D N 2.219 122.371 120.400 -0.414 0.000 2.412 87 D HA 0.351 4.991 4.640 0.000 0.000 0.224 87 D C -0.732 175.307 176.300 -0.436 0.000 1.093 87 D CA -0.315 53.520 54.000 -0.275 0.000 0.850 87 D CB 0.616 41.365 40.800 -0.085 0.000 1.046 87 D HN 0.043 nan 8.370 nan 0.000 0.507 88 F N 2.905 122.769 119.950 -0.143 0.000 2.421 88 F HA 0.345 4.873 4.527 0.001 0.000 0.337 88 F C 1.339 176.885 175.800 -0.425 0.000 1.105 88 F CA -0.504 57.390 58.000 -0.176 0.000 1.049 88 F CB 1.405 40.306 39.000 -0.164 0.000 1.139 88 F HN 0.352 nan 8.300 nan 0.000 0.479 89 H N 1.141 120.296 119.070 0.143 0.000 3.917 89 H HA 0.376 4.932 4.556 0.000 0.000 0.340 89 H C -0.622 174.700 175.328 -0.009 0.000 1.557 89 H CA -0.706 55.346 56.048 0.006 0.000 1.383 89 H CB 0.259 30.047 29.762 0.043 0.000 0.899 89 H HN 0.255 nan 8.280 nan 0.000 0.779 90 F N 1.215 121.319 119.950 0.258 0.000 2.563 90 F HA -0.012 4.515 4.527 0.000 0.000 0.363 90 F C 1.306 177.186 175.800 0.134 0.000 1.123 90 F CA 0.641 58.747 58.000 0.176 0.000 1.307 90 F CB -0.216 38.869 39.000 0.142 0.000 1.115 90 F HN 0.511 nan 8.300 nan 0.000 0.592 91 N N 0.439 119.316 118.700 0.295 0.000 2.725 91 N HA -0.219 4.522 4.740 0.000 0.000 0.249 91 N C 1.210 176.673 175.510 -0.079 0.000 1.103 91 N CA 0.127 53.188 53.050 0.018 0.000 0.707 91 N CB -0.884 37.588 38.487 -0.025 0.000 1.043 91 N HN 0.925 nan 8.380 nan 0.000 0.553 92 G N 0.886 109.730 108.800 0.074 0.000 2.408 92 G HA2 -0.292 3.669 3.960 0.000 0.000 0.217 92 G HA3 -0.292 3.669 3.960 0.000 0.000 0.217 92 G C 1.188 175.943 174.900 -0.241 0.000 1.150 92 G CA 1.210 46.336 45.100 0.044 0.000 0.776 92 G HN 0.747 nan 8.290 nan 0.000 0.542 93 H N 0.785 119.711 119.070 -0.240 0.000 2.390 93 H HA -0.028 4.529 4.556 0.001 0.000 0.298 93 H C 2.373 177.582 175.328 -0.198 0.000 1.106 93 H CA 1.168 57.060 56.048 -0.260 0.000 1.297 93 H CB -0.908 28.743 29.762 -0.186 0.000 1.375 93 H HN 0.332 nan 8.280 nan 0.000 0.509 94 L N 0.364 121.112 121.223 -0.791 0.000 2.046 94 L HA -0.166 4.174 4.340 0.000 0.000 0.208 94 L C 3.054 179.802 176.870 -0.203 0.000 1.077 94 L CA 1.043 55.606 54.840 -0.462 0.000 0.747 94 L CB -0.424 41.363 42.059 -0.453 0.000 0.896 94 L HN 0.173 nan 8.230 nan 0.000 0.432 95 L N -1.157 120.002 121.223 -0.106 0.000 2.056 95 L HA -0.231 4.109 4.340 0.000 0.000 0.207 95 L C 2.531 179.424 176.870 0.038 0.000 1.078 95 L CA 0.613 55.513 54.840 0.100 0.000 0.749 95 L CB -0.532 41.667 42.059 0.233 0.000 0.901 95 L HN 0.198 nan 8.230 nan 0.000 0.433 96 L N 0.166 121.267 121.223 -0.204 0.000 2.043 96 L HA -0.239 4.101 4.340 0.000 0.000 0.212 96 L C 2.754 179.533 176.870 -0.151 0.000 1.075 96 L CA 1.796 56.461 54.840 -0.291 0.000 0.752 96 L CB -1.001 40.727 42.059 -0.552 0.000 0.891 96 L HN 0.269 nan 8.230 nan 0.000 0.432 97 R N -0.388 120.023 120.500 -0.148 0.000 2.062 97 R HA -0.162 4.178 4.340 0.000 0.000 0.229 97 R C 2.355 178.566 176.300 -0.148 0.000 1.128 97 R CA 1.492 57.520 56.100 -0.120 0.000 0.960 97 R CB -0.134 30.102 30.300 -0.108 0.000 0.855 97 R HN 0.210 nan 8.270 nan 0.000 0.432 98 K N -0.898 119.370 120.400 -0.220 0.000 2.217 98 K HA -0.092 4.228 4.320 0.000 0.000 0.202 98 K C -0.359 175.889 176.600 -0.587 0.000 1.051 98 K CA 0.879 56.894 56.287 -0.454 0.000 0.952 98 K CB 0.269 32.374 32.500 -0.659 0.000 0.736 98 K HN 0.176 nan 8.250 nan 0.000 0.453 99 Y N 0.439 120.721 120.300 -0.031 0.000 2.837 99 Y HA 0.250 4.801 4.550 0.001 0.000 0.356 99 Y C -2.011 173.886 175.900 -0.004 0.000 1.035 99 Y CA -2.572 55.522 58.100 -0.010 0.000 1.165 99 Y CB 1.386 39.849 38.460 0.004 0.000 1.147 99 Y HN 0.084 nan 8.280 nan 0.000 0.628 100 P HA -0.137 nan 4.420 nan 0.000 0.219 100 P C 0.809 178.166 177.300 0.096 0.000 1.150 100 P CA 1.288 64.430 63.100 0.069 0.000 0.814 100 P CB 0.579 32.299 31.700 0.033 0.000 0.787 101 K N -0.442 120.022 120.400 0.105 0.000 2.147 101 K HA -0.080 4.240 4.320 0.000 0.000 0.205 101 K C 2.332 178.994 176.600 0.102 0.000 1.049 101 K CA 1.115 57.458 56.287 0.093 0.000 0.936 101 K CB -0.870 31.678 32.500 0.081 0.000 0.722 101 K HN 0.108 nan 8.250 nan 0.000 0.446 102 M N 0.756 120.432 119.600 0.126 0.000 2.086 102 M HA -0.079 4.402 4.480 0.000 0.000 0.261 102 M C 2.062 178.461 176.300 0.166 0.000 1.067 102 M CA 2.044 57.415 55.300 0.119 0.000 1.116 102 M CB -0.482 32.187 32.600 0.114 0.000 1.348 102 M HN 0.177 nan 8.290 nan 0.000 0.407 103 A N 0.017 122.938 122.820 0.167 0.000 1.972 103 A HA -0.180 4.140 4.320 0.000 0.000 0.219 103 A C 2.024 179.776 177.584 0.279 0.000 1.169 103 A CA 1.806 53.983 52.037 0.234 0.000 0.635 103 A CB -0.776 18.302 19.000 0.129 0.000 0.810 103 A HN 0.628 nan 8.150 nan 0.000 0.446 104 E N 0.283 120.584 120.200 0.167 0.000 2.107 104 E HA -0.051 4.300 4.350 0.000 0.000 0.191 104 E C 2.089 178.750 176.600 0.102 0.000 0.982 104 E CA 1.178 57.649 56.400 0.119 0.000 0.809 104 E CB -0.310 29.437 29.700 0.078 0.000 0.756 104 E HN 0.472 nan 8.360 nan 0.000 0.459 105 A N 0.675 123.557 122.820 0.104 0.000 2.119 105 A HA 0.061 4.382 4.320 0.000 0.000 0.217 105 A C 1.412 179.048 177.584 0.087 0.000 1.153 105 A CA 0.126 52.208 52.037 0.075 0.000 0.692 105 A CB -0.181 18.854 19.000 0.059 0.000 0.799 105 A HN 0.162 nan 8.150 nan 0.000 0.458 106 L N -0.310 121.004 121.223 0.151 0.000 2.439 106 L HA 0.203 4.543 4.340 0.000 0.000 0.261 106 L C 0.536 177.461 176.870 0.092 0.000 1.153 106 L CA -0.481 54.458 54.840 0.166 0.000 0.808 106 L CB 0.668 42.932 42.059 0.342 0.000 1.126 106 L HN 0.231 nan 8.230 nan 0.000 0.460 107 D N 0.448 120.876 120.400 0.047 0.000 2.389 107 D HA 0.112 4.752 4.640 0.000 0.000 0.206 107 D C 0.208 176.463 176.300 -0.076 0.000 1.055 107 D CA 0.643 54.634 54.000 -0.014 0.000 0.856 107 D CB 1.096 41.898 40.800 0.004 0.000 0.957 107 D HN 0.336 nan 8.370 nan 0.000 0.509 108 K N 0.206 120.571 120.400 -0.058 0.000 2.562 108 K HA 0.286 4.606 4.320 0.000 0.000 0.267 108 K C -1.872 174.788 176.600 0.099 0.000 0.938 108 K CA -0.556 55.664 56.287 -0.112 0.000 0.840 108 K CB 1.728 34.220 32.500 -0.014 0.000 1.390 108 K HN -0.334 nan 8.250 nan 0.000 0.428 109 F N 1.990 122.001 119.950 0.101 0.000 2.458 109 F HA 0.496 5.023 4.527 -0.000 0.000 0.336 109 F C 0.478 176.351 175.800 0.122 0.000 1.114 109 F CA -1.003 57.109 58.000 0.186 0.000 0.987 109 F CB 1.265 40.344 39.000 0.132 0.000 1.130 109 F HN 0.215 nan 8.300 nan 0.000 0.458 110 R N 5.524 126.225 120.500 0.334 0.000 2.229 110 R HA 0.639 4.979 4.340 0.000 0.000 0.328 110 R C -0.961 175.431 176.300 0.154 0.000 1.009 110 R CA -0.209 55.985 56.100 0.157 0.000 0.864 110 R CB 0.532 30.854 30.300 0.038 0.000 1.085 110 R HN 0.951 nan 8.270 nan 0.000 0.453 111 I N 0.930 121.559 120.570 0.099 0.000 3.042 111 I HA 0.497 4.667 4.170 0.000 0.000 0.310 111 I C -0.923 175.209 176.117 0.025 0.000 1.117 111 I CA -1.309 60.023 61.300 0.053 0.000 1.003 111 I CB 2.277 40.319 38.000 0.070 0.000 1.228 111 I HN 0.318 nan 8.210 nan 0.000 0.443 112 N N 3.089 121.779 118.700 -0.016 0.000 2.530 112 N HA 0.441 5.181 4.740 0.000 0.000 0.277 112 N C -2.489 173.086 175.510 0.109 0.000 1.168 112 N CA -1.433 51.608 53.050 -0.014 0.000 0.979 112 N CB 0.223 38.620 38.487 -0.149 0.000 1.141 112 N HN 0.451 nan 8.380 nan 0.000 0.459 113 P HA 0.046 nan 4.420 nan 0.000 0.269 113 P C 0.249 177.427 177.300 -0.202 0.000 1.211 113 P CA -0.011 63.041 63.100 -0.079 0.000 0.781 113 P CB 0.397 32.043 31.700 -0.089 0.000 0.877 114 G N 0.174 108.591 108.800 -0.637 0.000 2.502 114 G HA2 0.379 4.339 3.960 0.000 0.000 0.305 114 G HA3 0.379 4.339 3.960 0.000 0.000 0.305 114 G C -0.713 174.004 174.900 -0.306 0.000 1.190 114 G CA -0.445 44.370 45.100 -0.475 0.000 0.933 114 G HN 0.362 nan 8.290 nan 0.000 0.503 115 T N 1.493 115.935 114.554 -0.186 0.000 2.776 115 T HA 0.381 4.731 4.350 0.000 0.000 0.292 115 T C 0.252 174.832 174.700 -0.200 0.000 0.921 115 T CA 0.290 62.291 62.100 -0.163 0.000 1.038 115 T CB -0.331 68.456 68.868 -0.134 0.000 0.910 115 T HN 0.223 nan 8.240 nan 0.000 0.536 116 L N 2.252 123.359 121.223 -0.194 0.000 2.303 116 L HA 0.942 5.283 4.340 0.000 0.000 0.266 116 L C 0.858 177.651 176.870 -0.128 0.000 1.011 116 L CA -0.866 53.871 54.840 -0.172 0.000 0.818 116 L CB 1.937 43.881 42.059 -0.192 0.000 1.326 116 L HN 0.808 nan 8.230 nan 0.000 0.435 117 G N 0.708 109.445 108.800 -0.105 0.000 2.320 117 G HA2 0.086 4.046 3.960 0.000 0.000 0.274 117 G HA3 0.086 4.046 3.960 0.000 0.000 0.274 117 G C -1.615 173.246 174.900 -0.066 0.000 1.324 117 G CA -0.853 44.202 45.100 -0.076 0.000 0.957 117 G HN 0.816 nan 8.290 nan 0.000 0.481 118 R N 0.048 120.517 120.500 -0.051 0.000 2.357 118 R HA 0.698 5.039 4.340 0.000 0.000 0.296 118 R C 1.048 177.318 176.300 -0.050 0.000 1.052 118 R CA 1.155 57.230 56.100 -0.042 0.000 0.988 118 R CB 1.343 31.626 30.300 -0.028 0.000 1.025 118 R HN 2.547 nan 8.270 nan 0.000 0.469 119 G N 2.468 111.240 108.800 -0.048 0.000 3.141 119 G HA2 -0.210 3.751 3.960 0.000 0.000 0.205 119 G HA3 -0.210 3.751 3.960 0.000 0.000 0.205 119 G C -0.316 174.544 174.900 -0.066 0.000 1.924 119 G CA -0.412 44.659 45.100 -0.048 0.000 1.573 119 G HN 0.588 nan 8.290 nan 0.000 0.591 120 R N 2.292 122.716 120.500 -0.127 0.000 2.582 120 R HA 0.325 4.666 4.340 0.000 0.000 0.271 120 R C 0.764 176.901 176.300 -0.272 0.000 1.078 120 R CA -0.040 55.913 56.100 -0.243 0.000 1.127 120 R CB 0.128 30.187 30.300 -0.402 0.000 1.038 120 R HN 0.821 nan 8.270 nan 0.000 0.500 121 H N 1.441 120.488 119.070 -0.038 0.000 3.092 121 H HA -0.016 4.540 4.556 0.000 0.000 0.332 121 H C -0.357 174.941 175.328 -0.050 0.000 1.029 121 H CA 0.042 56.065 56.048 -0.042 0.000 1.376 121 H CB 0.271 30.003 29.762 -0.049 0.000 1.329 121 H HN 0.111 nan 8.280 nan 0.000 0.598 122 K N 2.095 122.527 120.400 0.053 0.000 2.436 122 K HA -0.027 4.293 4.320 0.000 0.000 0.275 122 K C 0.146 176.775 176.600 0.048 0.000 0.999 122 K CA -0.169 56.128 56.287 0.016 0.000 0.980 122 K CB 0.394 32.907 32.500 0.022 0.000 0.919 122 K HN 0.669 nan 8.250 nan 0.000 0.484 123 D N 2.807 123.220 120.400 0.022 0.000 2.422 123 D HA 0.030 4.670 4.640 0.000 0.000 0.227 123 D C 0.431 176.763 176.300 0.053 0.000 1.190 123 D CA 0.004 54.021 54.000 0.028 0.000 0.905 123 D CB 0.420 41.221 40.800 0.002 0.000 1.034 123 D HN 0.356 nan 8.370 nan 0.000 0.507 124 E N 1.799 121.970 120.200 -0.049 0.000 2.107 124 E HA -0.149 4.201 4.350 0.000 0.000 0.191 124 E C 1.178 177.788 176.600 0.017 0.000 0.982 124 E CA 0.767 57.151 56.400 -0.027 0.000 0.809 124 E CB 0.084 29.747 29.700 -0.061 0.000 0.756 124 E HN 0.696 nan 8.360 nan 0.000 0.459 125 H N -0.673 118.325 119.070 -0.120 0.000 2.387 125 H HA -0.121 4.435 4.556 0.001 0.000 0.299 125 H C 1.905 177.166 175.328 -0.113 0.000 1.090 125 H CA 1.059 56.903 56.048 -0.341 0.000 1.332 125 H CB -0.020 29.426 29.762 -0.526 0.000 1.386 125 H HN 0.155 nan 8.280 nan 0.000 0.516 126 F N 1.456 121.396 119.950 -0.017 0.000 2.187 126 F HA 0.012 4.539 4.527 0.000 0.000 0.295 126 F C 2.451 178.242 175.800 -0.015 0.000 1.091 126 F CA 0.842 58.831 58.000 -0.019 0.000 1.308 126 F CB -0.336 38.654 39.000 -0.016 0.000 1.030 126 F HN 0.058 nan 8.300 nan 0.000 0.487 127 A N 0.364 123.229 122.820 0.075 0.000 1.883 127 A HA -0.284 4.036 4.320 0.000 0.000 0.217 127 A C 2.249 179.770 177.584 -0.106 0.000 1.186 127 A CA 2.013 54.028 52.037 -0.036 0.000 0.624 127 A CB -1.183 17.855 19.000 0.064 0.000 0.822 127 A HN 0.606 nan 8.150 nan 0.000 0.444 128 E N -0.668 119.500 120.200 -0.054 0.000 2.085 128 E HA -0.218 4.132 4.350 0.000 0.000 0.194 128 E C 2.063 178.604 176.600 -0.099 0.000 0.994 128 E CA 1.516 57.889 56.400 -0.046 0.000 0.801 128 E CB -0.216 29.492 29.700 0.014 0.000 0.743 128 E HN 0.681 nan 8.360 nan 0.000 0.453 129 M N 0.303 119.809 119.600 -0.157 0.000 2.086 129 M HA -0.185 4.295 4.480 0.000 0.000 0.261 129 M C 2.197 178.396 176.300 -0.169 0.000 1.067 129 M CA 1.077 56.252 55.300 -0.208 0.000 1.116 129 M CB -0.209 32.240 32.600 -0.252 0.000 1.348 129 M HN 0.216 nan 8.290 nan 0.000 0.407 130 I N 0.057 120.443 120.570 -0.307 0.000 2.226 130 I HA -0.255 3.915 4.170 0.000 0.000 0.245 130 I C 2.424 178.474 176.117 -0.111 0.000 1.100 130 I CA 1.621 62.772 61.300 -0.249 0.000 1.374 130 I CB -1.312 36.469 38.000 -0.365 0.000 1.057 130 I HN 0.352 nan 8.210 nan 0.000 0.413 131 R N 0.570 121.012 120.500 -0.096 0.000 2.073 131 R HA -0.124 4.216 4.340 0.000 0.000 0.234 131 R C 2.406 178.698 176.300 -0.014 0.000 1.134 131 R CA 1.366 57.438 56.100 -0.047 0.000 0.952 131 R CB -0.372 29.905 30.300 -0.038 0.000 0.850 131 R HN 0.309 nan 8.270 nan 0.000 0.433 132 I N 0.663 121.231 120.570 -0.002 0.000 2.151 132 I HA -0.324 3.846 4.170 0.000 0.000 0.243 132 I C 2.674 178.872 176.117 0.134 0.000 1.080 132 I CA 1.488 62.818 61.300 0.049 0.000 1.339 132 I CB -0.499 37.502 38.000 0.002 0.000 1.039 132 I HN 0.215 nan 8.210 nan 0.000 0.409 133 A N 0.983 123.919 122.820 0.193 0.000 1.883 133 A HA -0.247 4.073 4.320 0.000 0.000 0.217 133 A C 2.373 179.940 177.584 -0.028 0.000 1.186 133 A CA 1.991 54.075 52.037 0.079 0.000 0.624 133 A CB -0.686 18.316 19.000 0.002 0.000 0.822 133 A HN 0.395 nan 8.150 nan 0.000 0.444 134 M N -0.397 119.187 119.600 -0.025 0.000 2.149 134 M HA -0.171 4.309 4.480 0.000 0.000 0.261 134 M C 1.453 177.743 176.300 -0.018 0.000 1.064 134 M CA 1.711 56.993 55.300 -0.031 0.000 1.102 134 M CB -0.899 31.682 32.600 -0.032 0.000 1.369 134 M HN 0.296 nan 8.290 nan 0.000 0.408 135 D N 1.091 121.489 120.400 -0.003 0.000 2.097 135 D HA -0.072 4.568 4.640 0.000 0.000 0.195 135 D C 1.920 178.221 176.300 0.003 0.000 0.989 135 D CA 1.295 55.296 54.000 0.002 0.000 0.827 135 D CB -0.291 40.515 40.800 0.009 0.000 0.966 135 D HN 0.379 nan 8.370 nan 0.000 0.456 136 L N -0.389 120.842 121.223 0.012 0.000 2.612 136 L HA 0.213 4.553 4.340 0.000 0.000 0.230 136 L C 1.342 178.192 176.870 -0.033 0.000 1.140 136 L CA 0.209 55.053 54.840 0.006 0.000 0.896 136 L CB -0.133 41.956 42.059 0.049 0.000 1.065 136 L HN 0.099 nan 8.230 nan 0.000 0.447 137 G N 0.154 108.926 108.800 -0.047 0.000 2.153 137 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 137 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 137 G C 0.167 175.006 174.900 -0.102 0.000 0.994 137 G CA -0.012 45.052 45.100 -0.061 0.000 0.698 137 G HN 0.222 nan 8.290 nan 0.000 0.521 138 K N 1.026 121.321 120.400 -0.175 0.000 2.205 138 K HA 0.429 4.749 4.320 0.000 0.000 0.279 138 K C -2.066 174.367 176.600 -0.278 0.000 1.027 138 K CA -1.971 54.125 56.287 -0.317 0.000 0.932 138 K CB 1.592 33.667 32.500 -0.709 0.000 1.032 138 K HN 0.208 nan 8.250 nan 0.000 0.466 139 P HA 0.219 nan 4.420 nan 0.000 0.276 139 P C -0.542 176.651 177.300 -0.178 0.000 1.252 139 P CA -0.534 62.483 63.100 -0.138 0.000 0.802 139 P CB 0.773 32.434 31.700 -0.065 0.000 1.035 140 V N 1.458 121.331 119.914 -0.067 0.000 2.638 140 V HA 0.420 4.540 4.120 0.000 0.000 0.306 140 V C 0.326 176.448 176.094 0.048 0.000 1.052 140 V CA -0.777 61.524 62.300 0.002 0.000 0.885 140 V CB 1.792 33.626 31.823 0.018 0.000 0.999 140 V HN 0.513 nan 8.190 nan 0.000 0.424 141 R N 4.541 125.079 120.500 0.064 0.000 2.229 141 R HA 0.626 4.966 4.340 0.000 0.000 0.328 141 R C -1.002 175.347 176.300 0.083 0.000 1.009 141 R CA -0.394 55.741 56.100 0.059 0.000 0.864 141 R CB 0.777 31.078 30.300 0.002 0.000 1.085 141 R HN 0.720 nan 8.270 nan 0.000 0.453 142 I N 4.138 124.772 120.570 0.107 0.000 2.312 142 I HA 0.301 4.471 4.170 0.000 0.000 0.291 142 I C 0.540 176.706 176.117 0.082 0.000 1.031 142 I CA -0.437 60.939 61.300 0.127 0.000 1.293 142 I CB 1.802 39.916 38.000 0.191 0.000 1.403 142 I HN 0.772 nan 8.210 nan 0.000 0.484 143 G N 5.286 114.122 108.800 0.061 0.000 2.468 143 G HA2 0.625 4.585 3.960 0.000 0.000 0.315 143 G HA3 0.625 4.585 3.960 0.000 0.000 0.315 143 G C -0.116 174.818 174.900 0.057 0.000 1.203 143 G CA -0.417 44.717 45.100 0.056 0.000 0.962 143 G HN 0.761 nan 8.290 nan 0.000 0.476 144 A N 3.407 126.259 122.820 0.053 0.000 2.445 144 A HA 0.631 4.951 4.320 0.000 0.000 0.242 144 A C 0.520 178.164 177.584 0.100 0.000 1.075 144 A CA -0.340 51.730 52.037 0.055 0.000 0.777 144 A CB 0.270 19.292 19.000 0.037 0.000 1.013 144 A HN 0.992 nan 8.150 nan 0.000 0.493 145 N N 0.417 119.185 118.700 0.113 0.000 2.927 145 N HA 0.031 4.771 4.740 0.000 0.000 0.248 145 N C 0.652 176.292 175.510 0.217 0.000 1.443 145 N CA -0.670 52.490 53.050 0.183 0.000 0.870 145 N CB 0.458 39.063 38.487 0.196 0.000 1.444 145 N HN 0.762 nan 8.380 nan 0.000 0.519 146 W N 1.599 122.964 121.300 0.107 0.000 2.315 146 W HA -0.144 4.516 4.660 -0.000 0.000 0.323 146 W C 1.644 178.246 176.519 0.137 0.000 1.233 146 W CA 2.708 60.117 57.345 0.107 0.000 1.267 146 W CB -0.803 28.717 29.460 0.100 0.000 1.160 146 W HN 0.822 nan 8.180 nan 0.000 0.474 147 G N 0.166 109.062 108.800 0.159 0.000 2.545 147 G HA2 -0.367 3.594 3.960 0.000 0.000 0.222 147 G HA3 -0.367 3.594 3.960 0.000 0.000 0.222 147 G C 1.342 176.348 174.900 0.177 0.000 1.126 147 G CA 1.864 47.051 45.100 0.144 0.000 0.754 147 G HN 0.413 nan 8.290 nan 0.000 0.583 148 S N -0.924 114.832 115.700 0.094 0.000 2.650 148 S HA 0.422 4.892 4.470 0.000 0.000 0.240 148 S C 0.559 175.153 174.600 -0.010 0.000 1.007 148 S CA -0.601 57.665 58.200 0.110 0.000 0.984 148 S CB 0.146 63.304 63.200 -0.070 0.000 0.910 148 S HN 0.182 nan 8.310 nan 0.000 0.509 149 L N 3.084 124.238 121.223 -0.116 0.000 2.559 149 L HA 0.091 4.431 4.340 0.000 0.000 0.274 149 L C 0.160 176.944 176.870 -0.144 0.000 1.205 149 L CA 0.224 54.976 54.840 -0.147 0.000 0.907 149 L CB 0.329 42.245 42.059 -0.239 0.000 1.153 149 L HN 0.298 nan 8.230 nan 0.000 0.490 150 D N 7.335 127.678 120.400 -0.094 0.000 2.402 150 D HA -0.006 4.634 4.640 0.000 0.000 0.268 150 D C -1.517 174.728 176.300 -0.092 0.000 1.294 150 D CA -1.434 52.516 54.000 -0.084 0.000 0.945 150 D CB 1.217 41.969 40.800 -0.080 0.000 1.112 150 D HN 0.278 nan 8.370 nan 0.000 0.517 151 P HA -0.186 nan 4.420 nan 0.000 0.217 151 P C 0.967 178.241 177.300 -0.043 0.000 1.151 151 P CA 1.779 64.832 63.100 -0.078 0.000 0.849 151 P CB 0.147 31.811 31.700 -0.059 0.000 0.787 152 A N -1.025 121.770 122.820 -0.042 0.000 1.930 152 A HA -0.154 4.167 4.320 0.000 0.000 0.217 152 A C 2.137 179.704 177.584 -0.028 0.000 1.175 152 A CA 1.342 53.359 52.037 -0.033 0.000 0.627 152 A CB -1.546 17.429 19.000 -0.042 0.000 0.815 152 A HN 0.177 nan 8.150 nan 0.000 0.443 153 L N -0.823 120.379 121.223 -0.036 0.000 2.027 153 L HA -0.086 4.254 4.340 0.000 0.000 0.206 153 L C 2.191 179.059 176.870 -0.004 0.000 1.074 153 L CA 1.774 56.599 54.840 -0.024 0.000 0.745 153 L CB -0.596 41.443 42.059 -0.034 0.000 0.898 153 L HN 0.303 nan 8.230 nan 0.000 0.433 154 L N -0.421 120.801 121.223 -0.002 0.000 1.978 154 L HA -0.289 4.052 4.340 0.000 0.000 0.218 154 L C 2.448 179.337 176.870 0.033 0.000 1.075 154 L CA 2.758 57.617 54.840 0.032 0.000 0.767 154 L CB -1.371 40.714 42.059 0.043 0.000 0.890 154 L HN 0.451 nan 8.230 nan 0.000 0.434 155 T N -0.803 113.763 114.554 0.020 0.000 2.665 155 T HA -0.250 4.100 4.350 0.000 0.000 0.268 155 T C 1.715 176.424 174.700 0.015 0.000 1.035 155 T CA 1.891 64.002 62.100 0.020 0.000 1.151 155 T CB -0.370 68.504 68.868 0.011 0.000 0.862 155 T HN 0.468 nan 8.240 nan 0.000 0.438 156 E N 0.708 120.913 120.200 0.007 0.000 2.077 156 E HA -0.029 4.321 4.350 0.000 0.000 0.193 156 E C 2.197 178.803 176.600 0.011 0.000 0.989 156 E CA 0.818 57.221 56.400 0.005 0.000 0.800 156 E CB -0.316 29.383 29.700 -0.002 0.000 0.746 156 E HN 0.402 nan 8.360 nan 0.000 0.452 157 L N 0.312 121.544 121.223 0.015 0.000 2.275 157 L HA -0.139 4.201 4.340 0.000 0.000 0.215 157 L C 2.373 179.254 176.870 0.019 0.000 1.119 157 L CA 0.394 55.245 54.840 0.020 0.000 0.790 157 L CB -0.187 41.888 42.059 0.026 0.000 0.919 157 L HN 0.246 nan 8.230 nan 0.000 0.443 158 M N -0.781 118.832 119.600 0.022 0.000 2.175 158 M HA -0.158 4.322 4.480 0.000 0.000 0.264 158 M C 1.717 178.025 176.300 0.014 0.000 1.063 158 M CA 1.526 56.839 55.300 0.021 0.000 1.119 158 M CB -0.863 31.755 32.600 0.029 0.000 1.377 158 M HN 0.174 nan 8.290 nan 0.000 0.415 159 D N -0.225 120.183 120.400 0.013 0.000 2.097 159 D HA -0.126 4.514 4.640 0.000 0.000 0.197 159 D C 2.093 178.399 176.300 0.009 0.000 0.984 159 D CA 0.843 54.849 54.000 0.010 0.000 0.826 159 D CB -0.332 40.474 40.800 0.009 0.000 0.973 159 D HN 0.133 nan 8.370 nan 0.000 0.460 160 R N 1.147 121.653 120.500 0.010 0.000 2.103 160 R HA -0.174 4.167 4.340 0.000 0.000 0.242 160 R C 1.758 178.064 176.300 0.010 0.000 1.142 160 R CA 1.459 57.565 56.100 0.011 0.000 0.960 160 R CB -0.757 29.551 30.300 0.014 0.000 0.858 160 R HN 0.163 nan 8.270 nan 0.000 0.439 161 N N 0.167 118.872 118.700 0.008 0.000 2.084 161 N HA -0.129 4.611 4.740 0.000 0.000 0.190 161 N C 1.595 177.106 175.510 0.003 0.000 1.030 161 N CA 2.128 55.180 53.050 0.003 0.000 0.849 161 N CB -0.328 38.156 38.487 -0.004 0.000 1.012 161 N HN 0.281 nan 8.380 nan 0.000 0.423 162 A N -0.930 121.893 122.820 0.004 0.000 2.125 162 A HA -0.029 4.291 4.320 0.000 0.000 0.219 162 A C 2.195 179.782 177.584 0.004 0.000 1.156 162 A CA 1.540 53.579 52.037 0.004 0.000 0.671 162 A CB -0.550 18.454 19.000 0.005 0.000 0.794 162 A HN 0.363 nan 8.150 nan 0.000 0.459 163 S N -0.944 114.760 115.700 0.006 0.000 2.528 163 S HA 0.110 4.580 4.470 0.000 0.000 0.219 163 S C 0.947 175.551 174.600 0.007 0.000 0.985 163 S CA -0.243 57.961 58.200 0.006 0.000 0.914 163 S CB -0.053 63.151 63.200 0.007 0.000 0.776 163 S HN 0.587 nan 8.310 nan 0.000 0.526 164 R N 1.622 122.126 120.500 0.007 0.000 2.643 164 R HA 0.100 4.440 4.340 0.000 0.000 0.270 164 R C -1.683 174.621 176.300 0.006 0.000 1.061 164 R CA -1.168 54.937 56.100 0.008 0.000 1.107 164 R CB -0.152 30.153 30.300 0.008 0.000 0.999 164 R HN 0.031 nan 8.270 nan 0.000 0.460 165 P HA -0.154 nan 4.420 nan 0.000 0.216 165 P C -0.563 176.740 177.300 0.005 0.000 1.150 165 P CA 1.441 64.544 63.100 0.006 0.000 0.837 165 P CB 0.320 32.024 31.700 0.008 0.000 0.786 166 E N -0.522 119.681 120.200 0.005 0.000 2.518 166 E HA 0.222 4.573 4.350 0.000 0.000 0.240 166 E C -2.400 174.198 176.600 -0.002 0.000 0.996 166 E CA -2.022 54.379 56.400 0.001 0.000 0.768 166 E CB 0.902 30.603 29.700 0.002 0.000 1.329 166 E HN 0.142 nan 8.360 nan 0.000 0.408 167 P HA -0.020 nan 4.420 nan 0.000 0.268 167 P C -0.447 176.841 177.300 -0.019 0.000 1.208 167 P CA 0.120 63.215 63.100 -0.009 0.000 0.777 167 P CB 0.925 32.621 31.700 -0.006 0.000 0.875 168 K N 0.304 120.685 120.400 -0.031 0.000 2.177 168 K HA 0.407 4.728 4.320 0.000 0.000 0.238 168 K C 0.613 177.186 176.600 -0.046 0.000 1.015 168 K CA -0.709 55.546 56.287 -0.052 0.000 0.922 168 K CB 0.520 32.967 32.500 -0.089 0.000 1.127 168 K HN 0.512 nan 8.250 nan 0.000 0.469 169 S N -0.115 115.554 115.700 -0.052 0.000 2.593 169 S HA 0.134 4.605 4.470 0.000 0.000 0.269 169 S C 1.211 175.797 174.600 -0.025 0.000 1.334 169 S CA -0.109 58.075 58.200 -0.027 0.000 1.015 169 S CB 1.290 64.484 63.200 -0.010 0.000 0.912 169 S HN 0.672 nan 8.310 nan 0.000 0.541 170 A N 1.184 124.004 122.820 0.001 0.000 1.917 170 A HA -0.185 4.136 4.320 0.000 0.000 0.219 170 A C 2.088 179.685 177.584 0.020 0.000 1.182 170 A CA 2.352 54.396 52.037 0.012 0.000 0.633 170 A CB -1.736 17.276 19.000 0.020 0.000 0.819 170 A HN 1.141 nan 8.150 nan 0.000 0.448 171 H N -0.083 118.942 119.070 -0.075 0.000 2.387 171 H HA -0.071 4.485 4.556 0.000 0.000 0.299 171 H C 1.866 177.126 175.328 -0.113 0.000 1.090 171 H CA 2.046 58.040 56.048 -0.090 0.000 1.332 171 H CB -0.161 29.544 29.762 -0.096 0.000 1.386 171 H HN 0.640 nan 8.280 nan 0.000 0.516 172 E N -0.590 119.462 120.200 -0.246 0.000 2.150 172 E HA -0.093 4.258 4.350 0.000 0.000 0.193 172 E C 2.323 178.722 176.600 -0.335 0.000 0.985 172 E CA 1.036 57.189 56.400 -0.412 0.000 0.814 172 E CB 0.169 29.654 29.700 -0.359 0.000 0.752 172 E HN 0.297 nan 8.360 nan 0.000 0.466 173 V N 0.768 120.577 119.914 -0.174 0.000 2.427 173 V HA -0.208 3.913 4.120 0.000 0.000 0.248 173 V C 2.249 178.314 176.094 -0.049 0.000 1.051 173 V CA 1.140 63.386 62.300 -0.090 0.000 1.048 173 V CB -0.251 31.554 31.823 -0.029 0.000 0.666 173 V HN 0.140 nan 8.190 nan 0.000 0.456 174 V N -0.014 119.870 119.914 -0.050 0.000 2.358 174 V HA -0.229 3.891 4.120 0.000 0.000 0.246 174 V C 2.297 178.397 176.094 0.010 0.000 1.047 174 V CA 1.835 64.164 62.300 0.047 0.000 1.035 174 V CB -0.496 31.380 31.823 0.088 0.000 0.658 174 V HN 0.454 nan 8.190 nan 0.000 0.452 175 L N -0.343 120.792 121.223 -0.147 0.000 2.012 175 L HA -0.217 4.123 4.340 0.000 0.000 0.210 175 L C 2.562 179.501 176.870 0.115 0.000 1.073 175 L CA 1.824 56.626 54.840 -0.064 0.000 0.748 175 L CB -0.880 41.036 42.059 -0.239 0.000 0.891 175 L HN 0.378 nan 8.230 nan 0.000 0.431 176 E N 0.502 120.725 120.200 0.037 0.000 2.070 176 E HA -0.285 4.065 4.350 0.000 0.000 0.197 176 E C 2.310 178.989 176.600 0.132 0.000 1.004 176 E CA 1.408 57.917 56.400 0.182 0.000 0.805 176 E CB -0.260 29.501 29.700 0.101 0.000 0.744 176 E HN 0.550 nan 8.360 nan 0.000 0.451 177 A N 1.241 124.113 122.820 0.087 0.000 1.902 177 A HA -0.154 4.166 4.320 0.000 0.000 0.217 177 A C 2.229 179.857 177.584 0.073 0.000 1.181 177 A CA 1.029 53.110 52.037 0.073 0.000 0.623 177 A CB -0.641 18.408 19.000 0.081 0.000 0.818 177 A HN 0.134 nan 8.150 nan 0.000 0.443 178 L N -0.599 120.685 121.223 0.101 0.000 2.042 178 L HA -0.180 4.160 4.340 0.000 0.000 0.210 178 L C 2.550 179.451 176.870 0.051 0.000 1.076 178 L CA 1.173 56.067 54.840 0.090 0.000 0.749 178 L CB -0.496 41.636 42.059 0.123 0.000 0.893 178 L HN 0.264 nan 8.230 nan 0.000 0.432 179 V N -0.221 119.735 119.914 0.070 0.000 2.358 179 V HA -0.271 3.849 4.120 0.000 0.000 0.246 179 V C 2.444 178.534 176.094 -0.008 0.000 1.047 179 V CA 2.005 64.312 62.300 0.011 0.000 1.035 179 V CB -0.303 31.545 31.823 0.042 0.000 0.658 179 V HN 0.451 nan 8.190 nan 0.000 0.452 180 E N -0.177 120.036 120.200 0.021 0.000 2.152 180 E HA -0.151 4.199 4.350 0.000 0.000 0.192 180 E C 2.360 178.952 176.600 -0.013 0.000 0.983 180 E CA 1.329 57.732 56.400 0.006 0.000 0.818 180 E CB -0.328 29.384 29.700 0.019 0.000 0.758 180 E HN 0.452 nan 8.360 nan 0.000 0.467 181 S N -0.399 115.293 115.700 -0.013 0.000 2.351 181 S HA -0.201 4.269 4.470 0.000 0.000 0.220 181 S C 2.086 176.663 174.600 -0.039 0.000 1.035 181 S CA 1.639 59.818 58.200 -0.036 0.000 1.031 181 S CB -0.703 62.483 63.200 -0.024 0.000 0.928 181 S HN 0.458 nan 8.310 nan 0.000 0.433 182 A N 0.844 123.650 122.820 -0.024 0.000 1.884 182 A HA -0.102 4.219 4.320 0.000 0.000 0.219 182 A C 2.384 179.969 177.584 0.002 0.000 1.197 182 A CA 2.238 54.264 52.037 -0.020 0.000 0.637 182 A CB -1.285 17.679 19.000 -0.060 0.000 0.827 182 A HN 0.496 nan 8.150 nan 0.000 0.450 183 V N -0.341 119.562 119.914 -0.018 0.000 2.427 183 V HA -0.224 3.896 4.120 0.000 0.000 0.248 183 V C 2.626 178.781 176.094 0.102 0.000 1.051 183 V CA 2.111 64.426 62.300 0.025 0.000 1.048 183 V CB -0.806 31.005 31.823 -0.020 0.000 0.666 183 V HN 0.504 nan 8.190 nan 0.000 0.456 184 R N 0.006 120.523 120.500 0.028 0.000 2.075 184 R HA -0.081 4.260 4.340 0.000 0.000 0.232 184 R C 2.409 178.695 176.300 -0.023 0.000 1.126 184 R CA 1.452 57.550 56.100 -0.003 0.000 0.963 184 R CB -0.477 29.790 30.300 -0.055 0.000 0.858 184 R HN 0.529 nan 8.270 nan 0.000 0.435 185 A N 0.196 122.984 122.820 -0.053 0.000 1.929 185 A HA -0.190 4.130 4.320 0.000 0.000 0.216 185 A C 1.929 179.612 177.584 0.164 0.000 1.176 185 A CA 0.918 52.888 52.037 -0.112 0.000 0.628 185 A CB -0.628 18.264 19.000 -0.180 0.000 0.816 185 A HN 0.477 nan 8.150 nan 0.000 0.444 186 Y N 0.965 121.290 120.300 0.041 0.000 2.128 186 Y HA -0.220 4.331 4.550 0.000 0.000 0.284 186 Y C 2.208 178.145 175.900 0.061 0.000 1.154 186 Y CA 2.266 60.404 58.100 0.064 0.000 1.149 186 Y CB -0.045 38.431 38.460 0.027 0.000 0.976 186 Y HN 0.316 nan 8.280 nan 0.000 0.505 187 E N 0.313 120.528 120.200 0.026 0.000 2.150 187 E HA -0.127 4.223 4.350 0.000 0.000 0.193 187 E C 2.379 178.951 176.600 -0.046 0.000 0.985 187 E CA 0.987 57.332 56.400 -0.092 0.000 0.814 187 E CB -0.523 29.178 29.700 0.002 0.000 0.752 187 E HN 0.610 nan 8.360 nan 0.000 0.466 188 A N 1.431 124.268 122.820 0.027 0.000 1.930 188 A HA 0.003 4.324 4.320 0.000 0.000 0.217 188 A C 2.403 180.088 177.584 0.168 0.000 1.175 188 A CA 1.639 53.727 52.037 0.086 0.000 0.627 188 A CB -0.409 18.626 19.000 0.059 0.000 0.815 188 A HN 0.248 nan 8.150 nan 0.000 0.443 189 A N -0.161 122.786 122.820 0.211 0.000 1.933 189 A HA -0.012 4.309 4.320 0.000 0.000 0.218 189 A C 2.105 179.677 177.584 -0.020 0.000 1.175 189 A CA 1.445 53.551 52.037 0.114 0.000 0.628 189 A CB -0.546 18.528 19.000 0.123 0.000 0.814 189 A HN 0.470 nan 8.150 nan 0.000 0.444 190 L N -0.789 120.372 121.223 -0.103 0.000 2.156 190 L HA -0.123 4.218 4.340 0.000 0.000 0.208 190 L C 2.480 179.302 176.870 -0.079 0.000 1.095 190 L CA 1.402 56.157 54.840 -0.142 0.000 0.770 190 L CB -0.403 41.500 42.059 -0.261 0.000 0.914 190 L HN 0.510 nan 8.230 nan 0.000 0.439 191 E N 0.750 120.920 120.200 -0.050 0.000 2.265 191 E HA -0.199 4.151 4.350 0.000 0.000 0.196 191 E C 1.981 178.574 176.600 -0.012 0.000 0.996 191 E CA 1.407 57.792 56.400 -0.024 0.000 0.832 191 E CB -0.064 29.633 29.700 -0.004 0.000 0.756 191 E HN 0.428 nan 8.360 nan 0.000 0.491 192 M N -1.554 118.041 119.600 -0.008 0.000 2.465 192 M HA 0.263 4.744 4.480 0.000 0.000 0.249 192 M C 1.055 177.342 176.300 -0.022 0.000 1.130 192 M CA 0.717 56.012 55.300 -0.008 0.000 1.067 192 M CB 0.940 33.538 32.600 -0.004 0.000 1.394 192 M HN 0.313 nan 8.290 nan 0.000 0.483 193 G N 0.631 109.413 108.800 -0.031 0.000 2.154 193 G HA2 -0.221 3.739 3.960 0.000 0.000 0.186 193 G HA3 -0.221 3.739 3.960 0.000 0.000 0.186 193 G C 0.483 175.361 174.900 -0.036 0.000 1.000 193 G CA 0.094 45.175 45.100 -0.031 0.000 0.664 193 G HN 0.347 nan 8.290 nan 0.000 0.513 194 L N 0.940 122.136 121.223 -0.044 0.000 2.013 194 L HA 0.413 4.753 4.340 0.000 0.000 0.212 194 L C 1.591 178.439 176.870 -0.037 0.000 1.073 194 L CA 3.371 58.184 54.840 -0.045 0.000 0.753 194 L CB -0.502 41.526 42.059 -0.050 0.000 0.890 194 L HN 2.077 nan 8.230 nan 0.000 0.432 195 G N -0.862 107.913 108.800 -0.041 0.000 3.067 195 G HA2 -0.158 3.803 3.960 0.000 0.000 0.686 195 G HA3 -0.158 3.803 3.960 0.000 0.000 0.686 195 G C 0.217 175.110 174.900 -0.012 0.000 1.119 195 G CA -0.038 45.047 45.100 -0.025 0.000 0.790 195 G HN 0.306 nan 8.290 nan 0.000 0.605 196 E N 0.329 120.528 120.200 -0.001 0.000 2.338 196 E HA -0.111 4.239 4.350 0.000 0.000 0.197 196 E C 1.676 178.308 176.600 0.053 0.000 1.007 196 E CA 1.090 57.510 56.400 0.032 0.000 0.849 196 E CB 0.114 29.840 29.700 0.043 0.000 0.774 196 E HN 0.677 nan 8.360 nan 0.000 0.506 197 D N -0.014 120.411 120.400 0.043 0.000 2.325 197 D HA -0.026 4.615 4.640 0.000 0.000 0.234 197 D C 0.735 177.062 176.300 0.046 0.000 1.122 197 D CA 0.241 54.274 54.000 0.056 0.000 0.850 197 D CB 0.264 41.108 40.800 0.073 0.000 0.921 197 D HN -0.092 nan 8.370 nan 0.000 0.513 198 K N -0.463 119.956 120.400 0.032 0.000 2.589 198 K HA 0.316 4.636 4.320 0.000 0.000 0.198 198 K C -1.218 175.393 176.600 0.018 0.000 1.114 198 K CA -0.356 55.937 56.287 0.010 0.000 1.070 198 K CB 0.846 33.338 32.500 -0.014 0.000 0.860 198 K HN 0.021 nan 8.250 nan 0.000 0.536 199 L N 0.474 121.731 121.223 0.057 0.000 2.482 199 L HA 0.551 4.892 4.340 0.000 0.000 0.269 199 L C -1.571 175.377 176.870 0.130 0.000 0.967 199 L CA -0.809 54.092 54.840 0.102 0.000 0.851 199 L CB 1.847 43.982 42.059 0.127 0.000 1.242 199 L HN -0.178 nan 8.230 nan 0.000 0.404 200 V N 5.334 125.316 119.914 0.113 0.000 2.864 200 V HA 0.621 4.742 4.120 0.000 0.000 0.314 200 V C -0.300 175.858 176.094 0.106 0.000 1.073 200 V CA -0.651 61.712 62.300 0.105 0.000 0.956 200 V CB 2.272 34.148 31.823 0.089 0.000 1.023 200 V HN 0.633 nan 8.190 nan 0.000 0.435 201 L N 2.708 123.983 121.223 0.086 0.000 2.323 201 L HA 0.926 5.266 4.340 0.000 0.000 0.265 201 L C -0.183 176.753 176.870 0.111 0.000 1.012 201 L CA -0.296 54.576 54.840 0.054 0.000 0.820 201 L CB 2.354 44.374 42.059 -0.065 0.000 1.334 201 L HN 0.868 nan 8.230 nan 0.000 0.427 202 S N 0.300 116.048 115.700 0.080 0.000 2.643 202 S HA 0.938 5.408 4.470 0.000 0.000 0.270 202 S C -1.378 173.253 174.600 0.052 0.000 1.166 202 S CA -0.532 57.774 58.200 0.177 0.000 0.815 202 S CB 2.076 65.481 63.200 0.342 0.000 1.139 202 S HN 0.934 nan 8.310 nan 0.000 0.472 203 A N 0.605 123.508 122.820 0.139 0.000 2.520 203 A HA 0.776 5.096 4.320 0.000 0.000 0.298 203 A C -1.105 176.628 177.584 0.247 0.000 1.051 203 A CA -0.765 51.340 52.037 0.113 0.000 0.690 203 A CB 1.619 20.606 19.000 -0.021 0.000 1.281 203 A HN 0.886 nan 8.150 nan 0.000 0.402 204 K N 1.760 122.284 120.400 0.207 0.000 2.267 204 K HA 0.578 4.898 4.320 0.000 0.000 0.282 204 K C -0.459 176.264 176.600 0.205 0.000 1.078 204 K CA -0.261 56.153 56.287 0.213 0.000 0.903 204 K CB 0.556 33.174 32.500 0.196 0.000 1.111 204 K HN 0.956 nan 8.250 nan 0.000 0.475 205 V N 0.067 120.101 119.914 0.200 0.000 3.167 205 V HA 0.498 4.618 4.120 0.000 0.000 0.310 205 V C -0.100 176.078 176.094 0.139 0.000 1.207 205 V CA -0.672 61.734 62.300 0.177 0.000 1.059 205 V CB 1.983 33.925 31.823 0.197 0.000 1.079 205 V HN 0.641 nan 8.190 nan 0.000 0.446 206 S N -0.578 115.193 115.700 0.119 0.000 2.578 206 S HA 0.377 4.847 4.470 0.000 0.000 0.228 206 S C 0.216 174.856 174.600 0.067 0.000 1.022 206 S CA -0.192 58.055 58.200 0.079 0.000 0.967 206 S CB -0.052 63.177 63.200 0.049 0.000 0.914 206 S HN 0.750 nan 8.310 nan 0.000 0.515 207 K N 1.000 121.456 120.400 0.093 0.000 2.345 207 K HA 0.622 4.942 4.320 0.000 0.000 0.255 207 K C 0.759 177.413 176.600 0.090 0.000 0.934 207 K CA -0.319 56.016 56.287 0.079 0.000 0.801 207 K CB 1.675 34.227 32.500 0.086 0.000 1.137 207 K HN 0.049 nan 8.250 nan 0.000 0.424 208 A N 2.870 125.728 122.820 0.063 0.000 1.927 208 A HA -0.239 4.082 4.320 0.000 0.000 0.220 208 A C 2.098 179.736 177.584 0.089 0.000 1.185 208 A CA 1.823 53.896 52.037 0.060 0.000 0.639 208 A CB -0.346 18.677 19.000 0.038 0.000 0.820 208 A HN 0.840 nan 8.150 nan 0.000 0.451 209 R N -0.722 119.835 120.500 0.096 0.000 2.115 209 R HA -0.130 4.210 4.340 0.000 0.000 0.230 209 R C 1.304 177.709 176.300 0.175 0.000 1.111 209 R CA 1.556 57.727 56.100 0.118 0.000 0.976 209 R CB -0.239 30.116 30.300 0.092 0.000 0.870 209 R HN 0.476 nan 8.270 nan 0.000 0.445 210 D N 0.576 121.081 120.400 0.175 0.000 2.117 210 D HA -0.170 4.470 4.640 0.000 0.000 0.198 210 D C 1.750 178.214 176.300 0.273 0.000 0.982 210 D CA 0.782 54.907 54.000 0.210 0.000 0.828 210 D CB -0.161 40.755 40.800 0.194 0.000 0.967 210 D HN 0.167 nan 8.370 nan 0.000 0.464 211 L N 0.316 121.672 121.223 0.223 0.000 2.083 211 L HA -0.127 4.213 4.340 0.000 0.000 0.209 211 L C 2.095 179.126 176.870 0.268 0.000 1.083 211 L CA 1.078 56.067 54.840 0.249 0.000 0.752 211 L CB -0.051 42.073 42.059 0.109 0.000 0.899 211 L HN -0.116 nan 8.230 nan 0.000 0.433 212 V N -1.611 118.421 119.914 0.198 0.000 2.323 212 V HA -0.283 3.837 4.120 0.000 0.000 0.244 212 V C 2.076 178.282 176.094 0.187 0.000 1.041 212 V CA 1.963 64.361 62.300 0.163 0.000 1.025 212 V CB -0.951 30.944 31.823 0.120 0.000 0.656 212 V HN 0.725 nan 8.190 nan 0.000 0.451 213 W N 0.529 121.874 121.300 0.075 0.000 2.333 213 W HA -0.228 4.432 4.660 0.000 0.000 0.316 213 W C 2.378 178.927 176.519 0.050 0.000 1.215 213 W CA 2.353 59.729 57.345 0.051 0.000 1.278 213 W CB -0.388 29.090 29.460 0.029 0.000 1.154 213 W HN 0.005 nan 8.180 nan 0.000 0.486 214 V N -0.017 120.079 119.914 0.303 0.000 2.287 214 V HA -0.355 3.765 4.120 0.000 0.000 0.248 214 V C 1.938 177.933 176.094 -0.166 0.000 1.053 214 V CA 2.178 64.528 62.300 0.083 0.000 1.027 214 V CB -1.134 30.812 31.823 0.205 0.000 0.646 214 V HN 0.219 nan 8.190 nan 0.000 0.447 215 Y N 0.241 120.502 120.300 -0.065 0.000 2.373 215 Y HA -0.053 4.497 4.550 0.001 0.000 0.293 215 Y C 2.556 178.369 175.900 -0.145 0.000 1.129 215 Y CA 0.932 58.981 58.100 -0.085 0.000 1.226 215 Y CB -0.348 38.091 38.460 -0.034 0.000 1.000 215 Y HN 0.167 nan 8.280 nan 0.000 0.549 216 R N -0.158 120.295 120.500 -0.079 0.000 2.115 216 R HA -0.118 4.222 4.340 0.000 0.000 0.230 216 R C 1.878 178.017 176.300 -0.267 0.000 1.111 216 R CA 1.143 57.148 56.100 -0.158 0.000 0.976 216 R CB -0.126 30.070 30.300 -0.172 0.000 0.870 216 R HN 0.258 nan 8.270 nan 0.000 0.445 217 E N 1.096 121.032 120.200 -0.440 0.000 2.047 217 E HA -0.134 4.216 4.350 0.000 0.000 0.191 217 E C 2.142 178.564 176.600 -0.297 0.000 0.987 217 E CA 1.028 57.153 56.400 -0.458 0.000 0.799 217 E CB -0.194 29.090 29.700 -0.694 0.000 0.752 217 E HN 0.320 nan 8.360 nan 0.000 0.449 218 L N 0.516 121.562 121.223 -0.295 0.000 2.042 218 L HA -0.179 4.161 4.340 0.000 0.000 0.210 218 L C 2.519 179.267 176.870 -0.203 0.000 1.076 218 L CA 1.240 55.918 54.840 -0.270 0.000 0.749 218 L CB -0.553 41.296 42.059 -0.349 0.000 0.893 218 L HN 0.064 nan 8.230 nan 0.000 0.432 219 A N -0.132 122.602 122.820 -0.142 0.000 1.933 219 A HA -0.231 4.089 4.320 0.000 0.000 0.218 219 A C 2.455 179.979 177.584 -0.100 0.000 1.175 219 A CA 1.661 53.641 52.037 -0.094 0.000 0.628 219 A CB -0.529 18.437 19.000 -0.057 0.000 0.814 219 A HN 0.348 nan 8.150 nan 0.000 0.444 220 R N -0.743 119.685 120.500 -0.121 0.000 2.115 220 R HA 0.026 4.367 4.340 0.000 0.000 0.226 220 R C 1.755 178.002 176.300 -0.089 0.000 1.100 220 R CA 1.104 57.145 56.100 -0.099 0.000 0.980 220 R CB -0.054 30.176 30.300 -0.117 0.000 0.875 220 R HN 0.465 nan 8.270 nan 0.000 0.445 221 R N -0.451 119.979 120.500 -0.117 0.000 2.397 221 R HA 0.086 4.426 4.340 0.000 0.000 0.241 221 R C 0.023 176.262 176.300 -0.100 0.000 0.914 221 R CA 0.551 56.597 56.100 -0.090 0.000 1.071 221 R CB 1.263 31.503 30.300 -0.098 0.000 1.116 221 R HN 0.195 nan 8.270 nan 0.000 0.524 222 T N -3.244 111.209 114.554 -0.168 0.000 2.864 222 T HA 0.224 4.574 4.350 0.000 0.000 0.299 222 T C 0.080 174.700 174.700 -0.134 0.000 1.166 222 T CA -0.865 61.071 62.100 -0.273 0.000 1.007 222 T CB 2.366 70.746 68.868 -0.813 0.000 1.219 222 T HN -0.258 nan 8.240 nan 0.000 0.506 223 Q N 0.073 119.866 119.800 -0.013 0.000 2.219 223 Q HA 0.423 4.763 4.340 0.000 0.000 0.209 223 Q C 0.730 176.759 176.000 0.048 0.000 0.854 223 Q CA -0.159 55.670 55.803 0.044 0.000 0.960 223 Q CB 0.704 29.505 28.738 0.105 0.000 1.116 223 Q HN 0.893 nan 8.270 nan 0.000 0.500 224 A N 2.548 125.351 122.820 -0.029 0.000 2.445 224 A HA 0.408 4.728 4.320 0.000 0.000 0.242 224 A C -2.183 175.416 177.584 0.025 0.000 1.075 224 A CA -0.884 51.178 52.037 0.042 0.000 0.777 224 A CB -0.149 18.836 19.000 -0.025 0.000 1.013 224 A HN -0.041 nan 8.150 nan 0.000 0.493 225 P HA 0.299 nan 4.420 nan 0.000 0.269 225 P C -0.926 176.422 177.300 0.080 0.000 1.215 225 P CA 0.206 63.342 63.100 0.059 0.000 0.780 225 P CB 0.385 32.120 31.700 0.059 0.000 0.898 226 L N 2.147 123.434 121.223 0.106 0.000 2.362 226 L HA 0.380 4.720 4.340 0.000 0.000 0.275 226 L C 0.310 177.307 176.870 0.212 0.000 0.998 226 L CA -0.731 54.224 54.840 0.192 0.000 0.820 226 L CB 1.533 43.735 42.059 0.239 0.000 1.270 226 L HN 0.495 nan 8.230 nan 0.000 0.415 227 H N 5.317 124.497 119.070 0.184 0.000 2.556 227 H HA 0.424 4.980 4.556 -0.000 0.000 0.310 227 H C -1.369 174.009 175.328 0.083 0.000 1.057 227 H CA -0.539 55.577 56.048 0.114 0.000 1.264 227 H CB 0.983 30.814 29.762 0.115 0.000 1.404 227 H HN 0.465 nan 8.280 nan 0.000 0.462 228 L N 5.031 126.019 121.223 -0.393 0.000 2.289 228 L HA 0.590 4.931 4.340 0.000 0.000 0.285 228 L C 0.652 177.292 176.870 -0.384 0.000 1.049 228 L CA -0.592 53.965 54.840 -0.471 0.000 0.804 228 L CB 1.711 43.499 42.059 -0.452 0.000 1.195 228 L HN 0.781 nan 8.230 nan 0.000 0.428 229 G N 2.661 111.350 108.800 -0.184 0.000 2.579 229 G HA2 0.541 4.501 3.960 0.000 0.000 0.292 229 G HA3 0.541 4.501 3.960 0.000 0.000 0.292 229 G C -2.416 172.508 174.900 0.039 0.000 1.484 229 G CA -0.520 44.549 45.100 -0.053 0.000 0.813 229 G HN 0.293 nan 8.290 nan 0.000 0.515 230 L N 1.494 122.743 121.223 0.044 0.000 2.406 230 L HA 0.718 5.058 4.340 0.000 0.000 0.272 230 L C 0.754 177.665 176.870 0.070 0.000 0.980 230 L CA -0.373 54.504 54.840 0.060 0.000 0.831 230 L CB 2.076 44.154 42.059 0.031 0.000 1.253 230 L HN 0.884 nan 8.230 nan 0.000 0.406 231 T N 0.155 114.761 114.554 0.087 0.000 2.899 231 T HA 0.424 4.775 4.350 0.000 0.000 0.284 231 T C 0.382 175.116 174.700 0.057 0.000 1.004 231 T CA -0.444 61.702 62.100 0.078 0.000 1.043 231 T CB 1.017 69.941 68.868 0.093 0.000 1.013 231 T HN 0.679 nan 8.240 nan 0.000 0.518 232 E N -0.582 119.646 120.200 0.046 0.000 2.440 232 E HA -0.286 4.064 4.350 0.000 0.000 0.246 232 E C 1.218 177.833 176.600 0.025 0.000 1.165 232 E CA 0.335 56.754 56.400 0.032 0.000 0.726 232 E CB -1.411 28.308 29.700 0.032 0.000 1.271 232 E HN 0.821 nan 8.360 nan 0.000 0.397 233 A N 0.039 122.873 122.820 0.025 0.000 2.015 233 A HA 0.287 4.608 4.320 0.000 0.000 0.219 233 A C 1.367 178.957 177.584 0.010 0.000 1.163 233 A CA 1.875 53.922 52.037 0.018 0.000 0.646 233 A CB -0.020 18.990 19.000 0.017 0.000 0.806 233 A HN 0.959 nan 8.150 nan 0.000 0.448 234 G N -2.581 106.225 108.800 0.010 0.000 2.318 234 G HA2 0.319 4.279 3.960 0.000 0.000 0.367 234 G HA3 0.319 4.279 3.960 0.000 0.000 0.367 234 G C -0.623 174.281 174.900 0.006 0.000 1.260 234 G CA 0.017 45.120 45.100 0.005 0.000 1.055 234 G HN 1.234 nan 8.290 nan 0.000 0.484 235 M N -0.878 118.723 119.600 0.003 0.000 3.053 235 M HA 0.787 5.267 4.480 0.000 0.000 0.281 235 M C 1.195 177.494 176.300 -0.001 0.000 1.304 235 M CA 1.564 56.865 55.300 0.002 0.000 0.767 235 M CB 1.024 33.625 32.600 0.002 0.000 1.730 235 M HN 2.927 nan 8.290 nan 0.000 0.437 236 G N 0.645 109.443 108.800 -0.002 0.000 2.614 236 G HA2 -0.251 3.709 3.960 0.000 0.000 0.303 236 G HA3 -0.251 3.709 3.960 0.000 0.000 0.303 236 G C 0.510 175.407 174.900 -0.005 0.000 1.270 236 G CA 0.739 45.837 45.100 -0.005 0.000 0.988 236 G HN 1.209 nan 8.290 nan 0.000 0.551 237 V N 1.696 121.606 119.914 -0.006 0.000 2.295 237 V HA -0.186 3.934 4.120 0.000 0.000 0.246 237 V C 2.890 178.981 176.094 -0.005 0.000 1.049 237 V CA 3.159 65.456 62.300 -0.006 0.000 1.024 237 V CB -0.761 31.058 31.823 -0.006 0.000 0.648 237 V HN 0.829 nan 8.190 nan 0.000 0.447 238 K N 0.472 120.870 120.400 -0.004 0.000 2.044 238 K HA -0.193 4.127 4.320 0.000 0.000 0.210 238 K C 2.077 178.677 176.600 -0.001 0.000 1.049 238 K CA 2.041 58.326 56.287 -0.003 0.000 0.927 238 K CB -0.630 31.868 32.500 -0.003 0.000 0.713 238 K HN 0.488 nan 8.250 nan 0.000 0.443 239 G N 0.814 109.613 108.800 -0.000 0.000 2.430 239 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 239 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 239 G C 1.486 176.386 174.900 0.000 0.000 1.146 239 G CA 0.552 45.653 45.100 0.002 0.000 0.793 239 G HN 0.272 nan 8.290 nan 0.000 0.537 240 I N 0.378 120.946 120.570 -0.003 0.000 2.252 240 I HA -0.112 4.058 4.170 0.000 0.000 0.245 240 I C 2.663 178.777 176.117 -0.006 0.000 1.102 240 I CA 0.409 61.706 61.300 -0.006 0.000 1.385 240 I CB -0.174 37.821 38.000 -0.009 0.000 1.064 240 I HN 0.003 nan 8.210 nan 0.000 0.414 241 V N 0.947 120.858 119.914 -0.005 0.000 2.379 241 V HA -0.212 3.908 4.120 0.000 0.000 0.245 241 V C 2.731 178.825 176.094 -0.001 0.000 1.044 241 V CA 1.839 64.137 62.300 -0.004 0.000 1.036 241 V CB -0.774 31.048 31.823 -0.003 0.000 0.664 241 V HN 0.464 nan 8.190 nan 0.000 0.453 242 A N -0.301 122.520 122.820 0.001 0.000 1.940 242 A HA -0.220 4.100 4.320 0.000 0.000 0.219 242 A C 2.465 180.051 177.584 0.003 0.000 1.176 242 A CA 2.451 54.491 52.037 0.005 0.000 0.631 242 A CB -0.616 18.388 19.000 0.007 0.000 0.814 242 A HN 0.533 nan 8.150 nan 0.000 0.446 243 S N -0.275 115.424 115.700 -0.001 0.000 2.371 243 S HA 0.088 4.558 4.470 0.000 0.000 0.224 243 S C 2.313 176.904 174.600 -0.015 0.000 1.029 243 S CA 0.963 59.158 58.200 -0.008 0.000 0.978 243 S CB -0.430 62.765 63.200 -0.008 0.000 0.833 243 S HN 0.790 nan 8.310 nan 0.000 0.466 244 A N 1.655 124.468 122.820 -0.012 0.000 1.930 244 A HA 0.192 4.512 4.320 0.000 0.000 0.217 244 A C 2.318 179.896 177.584 -0.011 0.000 1.175 244 A CA 1.542 53.571 52.037 -0.013 0.000 0.627 244 A CB -0.984 18.010 19.000 -0.010 0.000 0.815 244 A HN 0.498 nan 8.150 nan 0.000 0.443 245 A N -0.369 122.449 122.820 -0.005 0.000 1.969 245 A HA 0.223 4.543 4.320 0.000 0.000 0.218 245 A C 2.371 179.956 177.584 0.002 0.000 1.169 245 A CA 1.873 53.910 52.037 0.001 0.000 0.635 245 A CB -0.675 18.329 19.000 0.006 0.000 0.810 245 A HN 0.943 nan 8.150 nan 0.000 0.445 246 A N -0.632 122.186 122.820 -0.004 0.000 1.935 246 A HA 0.229 4.549 4.320 0.000 0.000 0.214 246 A C 2.071 179.634 177.584 -0.035 0.000 1.178 246 A CA 1.080 53.113 52.037 -0.007 0.000 0.640 246 A CB -0.325 18.672 19.000 -0.005 0.000 0.825 246 A HN 0.427 nan 8.150 nan 0.000 0.447 247 L N -1.098 120.096 121.223 -0.048 0.000 2.168 247 L HA 0.031 4.371 4.340 0.000 0.000 0.203 247 L C 3.004 179.844 176.870 -0.050 0.000 1.078 247 L CA 0.777 55.573 54.840 -0.073 0.000 0.780 247 L CB -0.560 41.451 42.059 -0.079 0.000 0.939 247 L HN 0.369 nan 8.230 nan 0.000 0.451 248 A N 1.022 123.825 122.820 -0.029 0.000 1.908 248 A HA -0.121 4.199 4.320 0.000 0.000 0.218 248 A C -0.119 177.457 177.584 -0.014 0.000 1.181 248 A CA 1.699 53.726 52.037 -0.018 0.000 0.627 248 A CB -1.757 17.238 19.000 -0.009 0.000 0.818 248 A HN 0.281 nan 8.150 nan 0.000 0.445 249 P HA -0.094 nan 4.420 nan 0.000 0.218 249 P C 1.380 178.676 177.300 -0.007 0.000 1.149 249 P CA 0.787 63.886 63.100 -0.000 0.000 0.817 249 P CB -0.112 31.596 31.700 0.012 0.000 0.785 250 L N -1.675 119.536 121.223 -0.021 0.000 2.072 250 L HA -0.082 4.258 4.340 0.000 0.000 0.205 250 L C 2.444 179.296 176.870 -0.030 0.000 1.079 250 L CA 1.059 55.882 54.840 -0.029 0.000 0.752 250 L CB -0.816 41.203 42.059 -0.067 0.000 0.906 250 L HN -0.082 nan 8.230 nan 0.000 0.436 251 L N -0.639 120.563 121.223 -0.035 0.000 2.093 251 L HA -0.194 4.146 4.340 0.000 0.000 0.208 251 L C 2.403 179.263 176.870 -0.017 0.000 1.085 251 L CA 0.994 55.817 54.840 -0.028 0.000 0.755 251 L CB -0.409 41.633 42.059 -0.028 0.000 0.904 251 L HN 0.241 nan 8.230 nan 0.000 0.435 252 L N -0.088 121.128 121.223 -0.012 0.000 2.265 252 L HA -0.201 4.139 4.340 0.000 0.000 0.215 252 L C 2.357 179.221 176.870 -0.009 0.000 1.117 252 L CA 1.162 55.997 54.840 -0.008 0.000 0.782 252 L CB -0.332 41.725 42.059 -0.004 0.000 0.914 252 L HN 0.381 nan 8.230 nan 0.000 0.441 253 E N -0.021 120.173 120.200 -0.010 0.000 2.474 253 E HA 0.047 4.397 4.350 0.000 0.000 0.195 253 E C 1.264 177.858 176.600 -0.011 0.000 1.039 253 E CA 0.563 56.957 56.400 -0.009 0.000 0.881 253 E CB 0.355 30.052 29.700 -0.006 0.000 0.970 253 E HN 0.316 nan 8.360 nan 0.000 0.486 254 G N 1.274 110.067 108.800 -0.013 0.000 2.136 254 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 254 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 254 G C 0.052 174.947 174.900 -0.010 0.000 0.989 254 G CA 0.350 45.442 45.100 -0.013 0.000 0.682 254 G HN 0.291 nan 8.290 nan 0.000 0.522 255 I N 0.729 121.293 120.570 -0.009 0.000 2.359 255 I HA 0.630 4.800 4.170 0.000 0.000 0.294 255 I C 0.765 176.874 176.117 -0.012 0.000 0.987 255 I CA 0.145 61.446 61.300 0.002 0.000 1.225 255 I CB 1.740 39.750 38.000 0.016 0.000 1.366 255 I HN 0.847 nan 8.210 nan 0.000 0.466 256 G N 4.185 112.986 108.800 0.003 0.000 3.014 256 G HA2 -0.078 3.882 3.960 0.000 0.000 0.683 256 G HA3 -0.078 3.882 3.960 0.000 0.000 0.683 256 G C -0.895 173.998 174.900 -0.011 0.000 1.271 256 G CA -0.726 44.360 45.100 -0.024 0.000 0.843 256 G HN 0.734 nan 8.290 nan 0.000 0.612 257 D N -0.531 119.870 120.400 0.002 0.000 2.473 257 D HA 0.275 4.916 4.640 0.000 0.000 0.242 257 D C 1.139 177.441 176.300 0.003 0.000 1.106 257 D CA 1.225 55.234 54.000 0.014 0.000 0.854 257 D CB 0.955 41.778 40.800 0.038 0.000 1.192 257 D HN 0.774 nan 8.370 nan 0.000 0.503 258 T N -0.147 114.393 114.554 -0.023 0.000 2.903 258 T HA 0.688 5.038 4.350 0.000 0.000 0.299 258 T C -0.536 174.051 174.700 -0.187 0.000 1.093 258 T CA -1.029 61.042 62.100 -0.049 0.000 1.002 258 T CB 2.102 70.999 68.868 0.048 0.000 1.127 258 T HN 0.143 nan 8.240 nan 0.000 0.488 259 I N -0.893 119.574 120.570 -0.171 0.000 2.828 259 I HA 0.923 5.093 4.170 0.000 0.000 0.302 259 I C -0.805 175.208 176.117 -0.173 0.000 1.101 259 I CA -1.463 59.699 61.300 -0.230 0.000 1.031 259 I CB 2.480 40.400 38.000 -0.132 0.000 1.231 259 I HN 0.859 nan 8.210 nan 0.000 0.427 260 R N 3.844 124.235 120.500 -0.181 0.000 2.795 260 R HA 0.830 5.170 4.340 0.000 0.000 0.275 260 R C -2.211 174.076 176.300 -0.022 0.000 0.981 260 R CA -0.626 55.449 56.100 -0.041 0.000 0.917 260 R CB 2.435 32.770 30.300 0.059 0.000 1.202 260 R HN 0.605 nan 8.270 nan 0.000 0.469 261 V N 2.373 122.292 119.914 0.007 0.000 2.487 261 V HA 0.427 4.547 4.120 0.000 0.000 0.298 261 V C -0.751 175.358 176.094 0.025 0.000 1.028 261 V CA -0.621 61.683 62.300 0.008 0.000 0.860 261 V CB 1.754 33.578 31.823 0.001 0.000 0.991 261 V HN 0.816 nan 8.190 nan 0.000 0.427 262 S N 6.362 122.079 115.700 0.029 0.000 2.461 262 S HA 0.661 5.131 4.470 0.000 0.000 0.322 262 S C -0.741 173.875 174.600 0.026 0.000 1.063 262 S CA -0.500 57.722 58.200 0.037 0.000 1.120 262 S CB 0.006 63.238 63.200 0.052 0.000 0.968 262 S HN 0.562 nan 8.310 nan 0.000 0.467 263 L N 4.711 125.947 121.223 0.022 0.000 2.307 263 L HA 0.440 4.780 4.340 0.000 0.000 0.284 263 L C 0.637 177.516 176.870 0.016 0.000 1.023 263 L CA -0.951 53.898 54.840 0.015 0.000 0.810 263 L CB 1.829 43.894 42.059 0.010 0.000 1.231 263 L HN 0.652 nan 8.230 nan 0.000 0.423 264 T N 0.779 115.342 114.554 0.014 0.000 2.831 264 T HA 0.147 4.497 4.350 0.000 0.000 0.291 264 T C -2.352 172.354 174.700 0.010 0.000 0.981 264 T CA -1.222 60.886 62.100 0.013 0.000 1.174 264 T CB -0.139 68.736 68.868 0.011 0.000 0.929 264 T HN 0.253 nan 8.240 nan 0.000 0.532 265 P HA 0.140 nan 4.420 nan 0.000 0.261 265 P C 0.065 177.369 177.300 0.006 0.000 1.203 265 P CA -0.053 63.052 63.100 0.009 0.000 0.767 265 P CB 0.252 31.958 31.700 0.009 0.000 0.785 266 S N 2.858 118.560 115.700 0.004 0.000 2.738 266 S HA 0.736 5.206 4.470 0.000 0.000 0.284 266 S C -1.294 173.307 174.600 0.002 0.000 1.146 266 S CA -0.945 57.257 58.200 0.002 0.000 0.997 266 S CB -0.118 63.082 63.200 0.001 0.000 1.081 266 S HN 0.294 nan 8.310 nan 0.000 0.553 267 P HA 0.519 nan 4.420 nan 0.000 0.269 267 P C 0.508 177.808 177.300 -0.000 0.000 1.478 267 P CA 0.531 63.631 63.100 0.001 0.000 1.045 267 P CB -0.553 31.148 31.700 0.000 0.000 1.512 268 K N -1.492 118.907 120.400 -0.001 0.000 2.410 268 K HA 0.580 4.900 4.320 0.000 0.000 0.204 268 K C 1.151 177.749 176.600 -0.002 0.000 1.268 268 K CA 1.157 57.443 56.287 -0.002 0.000 0.896 268 K CB -0.449 32.049 32.500 -0.003 0.000 1.401 268 K HN 0.604 nan 8.250 nan 0.000 0.479 269 E N 2.626 122.825 120.200 -0.002 0.000 2.360 269 E HA 0.497 4.847 4.350 0.000 0.000 0.269 269 E C -2.422 174.178 176.600 0.000 0.000 1.022 269 E CA -1.637 54.762 56.400 -0.002 0.000 0.887 269 E CB -0.174 29.525 29.700 -0.002 0.000 0.990 269 E HN 0.506 nan 8.360 nan 0.000 0.426 270 P HA 0.377 nan 4.420 nan 0.000 0.278 270 P C 0.365 177.669 177.300 0.005 0.000 1.258 270 P CA -0.649 62.453 63.100 0.003 0.000 0.811 270 P CB 1.037 32.737 31.700 0.001 0.000 1.063 271 R N 0.622 121.127 120.500 0.009 0.000 2.189 271 R HA -0.094 4.247 4.340 0.000 0.000 0.223 271 R C 1.623 177.932 176.300 0.015 0.000 1.092 271 R CA 2.193 58.301 56.100 0.013 0.000 0.989 271 R CB -1.532 28.778 30.300 0.017 0.000 0.876 271 R HN 0.642 nan 8.270 nan 0.000 0.457 272 T N -2.365 112.196 114.554 0.012 0.000 3.051 272 T HA -0.054 4.297 4.350 0.000 0.000 0.269 272 T C 1.709 176.411 174.700 0.004 0.000 1.127 272 T CA 0.955 63.062 62.100 0.011 0.000 1.107 272 T CB -0.151 68.722 68.868 0.008 0.000 0.898 272 T HN 0.236 nan 8.240 nan 0.000 0.517 273 K N 1.397 121.797 120.400 0.001 0.000 2.063 273 K HA -0.160 4.161 4.320 0.000 0.000 0.208 273 K C 2.387 178.986 176.600 -0.002 0.000 1.048 273 K CA 1.657 57.941 56.287 -0.005 0.000 0.928 273 K CB -0.122 32.374 32.500 -0.006 0.000 0.713 273 K HN 0.564 nan 8.250 nan 0.000 0.442 274 E N -0.050 120.154 120.200 0.007 0.000 2.114 274 E HA -0.234 4.116 4.350 0.000 0.000 0.199 274 E C 2.013 178.620 176.600 0.012 0.000 1.008 274 E CA 1.692 58.099 56.400 0.012 0.000 0.810 274 E CB -0.237 29.476 29.700 0.022 0.000 0.739 274 E HN 0.140 nan 8.360 nan 0.000 0.456 275 V N 1.586 121.509 119.914 0.016 0.000 2.307 275 V HA -0.238 3.882 4.120 0.000 0.000 0.245 275 V C 2.449 178.549 176.094 0.009 0.000 1.045 275 V CA 1.953 64.266 62.300 0.023 0.000 1.024 275 V CB -0.512 31.328 31.823 0.029 0.000 0.651 275 V HN 0.286 nan 8.190 nan 0.000 0.449 276 E N 0.068 120.261 120.200 -0.013 0.000 2.085 276 E HA -0.216 4.134 4.350 0.000 0.000 0.194 276 E C 2.171 178.742 176.600 -0.047 0.000 0.994 276 E CA 1.930 58.303 56.400 -0.046 0.000 0.801 276 E CB -0.005 29.664 29.700 -0.053 0.000 0.743 276 E HN 0.446 nan 8.360 nan 0.000 0.453 277 V N 1.184 121.083 119.914 -0.026 0.000 2.270 277 V HA -0.233 3.887 4.120 0.000 0.000 0.245 277 V C 2.529 178.615 176.094 -0.014 0.000 1.043 277 V CA 1.684 63.970 62.300 -0.024 0.000 1.014 277 V CB -0.954 30.860 31.823 -0.016 0.000 0.645 277 V HN 0.431 nan 8.190 nan 0.000 0.447 278 A N -0.499 122.320 122.820 -0.001 0.000 1.903 278 A HA -0.376 3.944 4.320 0.000 0.000 0.219 278 A C 2.178 179.783 177.584 0.035 0.000 1.191 278 A CA 2.557 54.600 52.037 0.010 0.000 0.638 278 A CB -0.616 18.394 19.000 0.017 0.000 0.823 278 A HN 0.669 nan 8.150 nan 0.000 0.451 279 Q N -1.479 118.349 119.800 0.046 0.000 2.046 279 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 279 Q C 2.157 178.167 176.000 0.017 0.000 0.975 279 Q CA 1.514 57.377 55.803 0.100 0.000 0.836 279 Q CB -0.197 28.588 28.738 0.079 0.000 0.896 279 Q HN 0.694 nan 8.270 nan 0.000 0.428 280 E N 0.898 121.057 120.200 -0.069 0.000 2.097 280 E HA -0.187 4.164 4.350 0.000 0.000 0.196 280 E C 1.688 178.281 176.600 -0.012 0.000 1.000 280 E CA 1.089 57.448 56.400 -0.069 0.000 0.804 280 E CB -0.151 29.505 29.700 -0.073 0.000 0.740 280 E HN 0.329 nan 8.360 nan 0.000 0.454 281 I N -0.162 120.408 120.570 0.000 0.000 2.226 281 I HA -0.288 3.883 4.170 0.000 0.000 0.245 281 I C 2.004 178.136 176.117 0.025 0.000 1.100 281 I CA 0.949 62.252 61.300 0.005 0.000 1.374 281 I CB -0.197 37.800 38.000 -0.004 0.000 1.057 281 I HN 0.151 nan 8.210 nan 0.000 0.413 282 L N -0.236 121.021 121.223 0.056 0.000 2.156 282 L HA -0.179 4.161 4.340 0.000 0.000 0.208 282 L C 2.602 179.537 176.870 0.109 0.000 1.095 282 L CA 0.987 55.874 54.840 0.079 0.000 0.770 282 L CB -0.566 41.556 42.059 0.105 0.000 0.914 282 L HN 0.304 nan 8.230 nan 0.000 0.439 283 Q N 0.451 120.336 119.800 0.142 0.000 2.046 283 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 283 Q C 2.365 178.408 176.000 0.071 0.000 0.975 283 Q CA 1.751 57.640 55.803 0.143 0.000 0.836 283 Q CB -0.113 28.688 28.738 0.105 0.000 0.896 283 Q HN 0.491 nan 8.270 nan 0.000 0.428 284 A N 0.502 123.344 122.820 0.037 0.000 1.986 284 A HA -0.157 4.163 4.320 0.000 0.000 0.220 284 A C 1.744 179.343 177.584 0.024 0.000 1.171 284 A CA 1.252 53.302 52.037 0.022 0.000 0.640 284 A CB -0.475 18.530 19.000 0.008 0.000 0.811 284 A HN 0.460 nan 8.150 nan 0.000 0.451 285 L N -1.159 120.081 121.223 0.028 0.000 2.628 285 L HA 0.258 4.598 4.340 0.000 0.000 0.229 285 L C 1.459 178.345 176.870 0.027 0.000 1.137 285 L CA 0.276 55.129 54.840 0.021 0.000 0.909 285 L CB -0.218 41.849 42.059 0.014 0.000 1.137 285 L HN 0.501 nan 8.230 nan 0.000 0.470 286 G N 0.884 109.709 108.800 0.042 0.000 2.341 286 G HA2 -0.281 3.680 3.960 0.000 0.000 0.292 286 G HA3 -0.281 3.680 3.960 0.000 0.000 0.292 286 G C 0.417 175.341 174.900 0.042 0.000 1.021 286 G CA 0.135 45.263 45.100 0.048 0.000 0.905 286 G HN 0.223 nan 8.290 nan 0.000 0.508 287 L N -1.025 120.225 121.223 0.046 0.000 2.667 287 L HA 0.567 4.907 4.340 0.000 0.000 0.232 287 L C 1.060 177.952 176.870 0.035 0.000 1.138 287 L CA 0.224 55.083 54.840 0.033 0.000 0.921 287 L CB 0.048 42.121 42.059 0.024 0.000 1.180 287 L HN 0.438 nan 8.230 nan 0.000 0.487 288 R N -0.322 120.213 120.500 0.059 0.000 2.644 288 R HA 0.713 5.053 4.340 0.000 0.000 0.257 288 R C -1.727 174.605 176.300 0.054 0.000 1.082 288 R CA 0.032 56.134 56.100 0.002 0.000 0.927 288 R CB 1.243 31.552 30.300 0.014 0.000 1.258 288 R HN -0.075 nan 8.270 nan 0.000 0.459 289 A N 2.599 125.366 122.820 -0.088 0.000 2.413 289 A HA 0.713 5.033 4.320 0.000 0.000 0.307 289 A C -1.033 176.463 177.584 -0.146 0.000 1.087 289 A CA -0.509 51.562 52.037 0.056 0.000 0.750 289 A CB 0.833 19.870 19.000 0.063 0.000 1.296 289 A HN 0.582 nan 8.150 nan 0.000 0.423 290 F N 0.360 120.319 119.950 0.015 0.000 2.706 290 F HA 0.601 5.128 4.527 -0.000 0.000 0.313 290 F C 0.913 176.719 175.800 0.009 0.000 1.096 290 F CA 0.539 58.544 58.000 0.008 0.000 1.219 290 F CB 0.770 39.771 39.000 0.003 0.000 1.051 290 F HN 0.772 nan 8.300 nan 0.000 0.568 291 A N -0.421 122.482 122.820 0.139 0.000 2.582 291 A HA 0.634 4.955 4.320 0.000 0.000 0.297 291 A C -2.891 174.742 177.584 0.080 0.000 1.059 291 A CA -1.389 50.707 52.037 0.098 0.000 0.705 291 A CB 0.507 19.567 19.000 0.100 0.000 1.279 291 A HN -0.147 nan 8.150 nan 0.000 0.404 292 P HA 0.300 nan 4.420 nan 0.000 0.270 292 P C -0.522 176.837 177.300 0.098 0.000 1.227 292 P CA 0.176 63.334 63.100 0.097 0.000 0.788 292 P CB 0.549 32.349 31.700 0.167 0.000 0.926 293 E N 0.198 120.464 120.200 0.111 0.000 2.272 293 E HA 0.432 4.782 4.350 0.000 0.000 0.269 293 E C -1.664 175.002 176.600 0.109 0.000 0.877 293 E CA -0.819 55.641 56.400 0.099 0.000 0.755 293 E CB 1.421 31.179 29.700 0.097 0.000 1.192 293 E HN 0.020 nan 8.360 nan 0.000 0.422 294 V N 3.442 123.410 119.914 0.089 0.000 2.384 294 V HA 0.414 4.534 4.120 0.000 0.000 0.287 294 V C -0.085 176.051 176.094 0.071 0.000 1.020 294 V CA -0.552 61.803 62.300 0.093 0.000 0.850 294 V CB 1.294 33.164 31.823 0.079 0.000 0.987 294 V HN 0.808 nan 8.190 nan 0.000 0.436 295 T N 1.114 115.716 114.554 0.080 0.000 2.829 295 T HA 0.736 5.086 4.350 0.000 0.000 0.280 295 T C -0.228 174.519 174.700 0.078 0.000 0.999 295 T CA -0.638 61.503 62.100 0.068 0.000 0.983 295 T CB 1.722 70.632 68.868 0.069 0.000 0.968 295 T HN 0.714 nan 8.240 nan 0.000 0.446 296 S N 1.404 117.152 115.700 0.080 0.000 2.532 296 S HA 0.600 5.071 4.470 0.000 0.000 0.301 296 S C 0.912 175.627 174.600 0.192 0.000 1.083 296 S CA -0.965 57.326 58.200 0.151 0.000 1.025 296 S CB 0.283 63.550 63.200 0.112 0.000 1.056 296 S HN 1.411 nan 8.310 nan 0.000 0.494 297 C N 1.495 120.926 119.300 0.217 0.000 2.796 297 C HA 0.363 4.823 4.460 0.000 0.000 0.394 297 C C -0.679 174.447 174.990 0.227 0.000 1.276 297 C CA -0.540 58.560 59.018 0.136 0.000 2.038 297 C CB -0.540 27.199 27.740 -0.002 0.000 2.709 297 C HN 0.825 nan 8.230 nan 0.000 0.709 298 P HA 0.224 nan 4.420 nan 0.000 0.245 298 P C 0.768 178.176 177.300 0.179 0.000 1.206 298 P CA 1.565 64.754 63.100 0.148 0.000 0.781 298 P CB -0.400 31.343 31.700 0.072 0.000 0.994 299 G N 0.691 109.523 108.800 0.054 0.000 2.778 299 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 299 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 299 G C 0.230 175.113 174.900 -0.029 0.000 1.309 299 G CA -0.434 44.622 45.100 -0.074 0.000 0.904 299 G HN 0.519 nan 8.290 nan 0.000 0.593 300 C N 0.261 119.524 119.300 -0.063 0.000 3.855 300 C HA 0.741 5.201 4.460 0.000 0.000 0.293 300 C C 1.806 176.776 174.990 -0.033 0.000 2.137 300 C CA 0.705 59.703 59.018 -0.034 0.000 1.620 300 C CB -0.141 27.576 27.740 -0.038 0.000 3.244 300 C HN 3.017 nan 8.230 nan 0.000 0.501 301 G N 1.765 110.541 108.800 -0.038 0.000 2.175 301 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 301 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 301 G C 0.975 175.854 174.900 -0.036 0.000 0.982 301 G CA 0.493 45.577 45.100 -0.026 0.000 0.641 301 G HN 0.578 nan 8.290 nan 0.000 0.527 302 R N -0.311 120.155 120.500 -0.055 0.000 2.189 302 R HA 0.089 4.430 4.340 0.000 0.000 0.218 302 R C 1.044 177.305 176.300 -0.066 0.000 1.074 302 R CA 1.344 57.409 56.100 -0.059 0.000 0.991 302 R CB 0.075 30.332 30.300 -0.073 0.000 0.883 302 R HN 0.372 nan 8.270 nan 0.000 0.457 303 T N -1.565 112.939 114.554 -0.083 0.000 2.887 303 T HA 0.168 4.518 4.350 0.000 0.000 0.288 303 T C 0.468 175.154 174.700 -0.023 0.000 1.021 303 T CA -0.439 61.620 62.100 -0.068 0.000 1.000 303 T CB 2.123 70.914 68.868 -0.129 0.000 1.034 303 T HN -0.042 nan 8.240 nan 0.000 0.467 304 T N 1.966 116.525 114.554 0.007 0.000 3.001 304 T HA 0.279 4.629 4.350 0.000 0.000 0.251 304 T C 0.513 175.256 174.700 0.072 0.000 1.040 304 T CA -0.002 62.119 62.100 0.035 0.000 0.985 304 T CB -0.040 68.842 68.868 0.024 0.000 1.011 304 T HN 0.564 nan 8.240 nan 0.000 0.509 305 S N 1.884 117.637 115.700 0.088 0.000 2.572 305 S HA 0.247 4.717 4.470 0.000 0.000 0.279 305 S C 1.304 176.056 174.600 0.255 0.000 1.341 305 S CA 0.054 58.346 58.200 0.152 0.000 1.043 305 S CB 1.265 64.564 63.200 0.165 0.000 0.887 305 S HN 0.616 nan 8.310 nan 0.000 0.516 306 T N -1.229 113.467 114.554 0.237 0.000 3.129 306 T HA 0.179 4.529 4.350 0.000 0.000 0.267 306 T C 0.952 175.736 174.700 0.140 0.000 1.018 306 T CA -0.374 61.851 62.100 0.209 0.000 0.903 306 T CB -0.496 68.420 68.868 0.079 0.000 1.067 306 T HN 0.476 nan 8.240 nan 0.000 0.549 307 F N 2.424 122.443 119.950 0.115 0.000 2.234 307 F HA 0.008 4.536 4.527 0.001 0.000 0.299 307 F C 1.596 177.428 175.800 0.053 0.000 1.087 307 F CA 0.986 59.020 58.000 0.057 0.000 1.340 307 F CB -0.399 38.634 39.000 0.056 0.000 1.031 307 F HN 0.312 nan 8.300 nan 0.000 0.500 308 F N 0.797 120.774 119.950 0.045 0.000 2.126 308 F HA -0.214 4.314 4.527 0.001 0.000 0.299 308 F C 2.132 177.845 175.800 -0.146 0.000 1.096 308 F CA 1.438 59.403 58.000 -0.059 0.000 1.255 308 F CB -1.488 37.511 39.000 -0.001 0.000 0.997 308 F HN -0.037 nan 8.300 nan 0.000 0.479 309 Q N 1.170 120.168 119.800 -1.336 0.000 2.050 309 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 309 Q C 2.211 177.899 176.000 -0.520 0.000 0.980 309 Q CA 2.122 57.335 55.803 -0.983 0.000 0.840 309 Q CB -0.708 27.563 28.738 -0.777 0.000 0.898 309 Q HN 0.679 nan 8.270 nan 0.000 0.424 310 E N 0.392 120.316 120.200 -0.460 0.000 2.097 310 E HA -0.212 4.138 4.350 0.000 0.000 0.196 310 E C 1.956 178.297 176.600 -0.433 0.000 1.000 310 E CA 1.171 57.331 56.400 -0.399 0.000 0.804 310 E CB -0.199 29.254 29.700 -0.411 0.000 0.740 310 E HN 0.120 nan 8.360 nan 0.000 0.454 311 L N 0.717 121.593 121.223 -0.579 0.000 2.056 311 L HA -0.063 4.277 4.340 0.000 0.000 0.207 311 L C 2.159 178.900 176.870 -0.215 0.000 1.078 311 L CA 2.056 56.643 54.840 -0.420 0.000 0.749 311 L CB -0.729 41.071 42.059 -0.432 0.000 0.901 311 L HN 0.059 nan 8.230 nan 0.000 0.433 312 A N -0.702 121.987 122.820 -0.218 0.000 1.902 312 A HA -0.264 4.056 4.320 0.000 0.000 0.217 312 A C 2.260 179.782 177.584 -0.103 0.000 1.181 312 A CA 1.771 53.736 52.037 -0.120 0.000 0.623 312 A CB -0.754 18.169 19.000 -0.129 0.000 0.818 312 A HN 0.577 nan 8.150 nan 0.000 0.443 313 E N -0.153 119.953 120.200 -0.157 0.000 2.058 313 E HA -0.244 4.106 4.350 0.000 0.000 0.194 313 E C 1.964 178.515 176.600 -0.082 0.000 0.997 313 E CA 1.775 58.105 56.400 -0.116 0.000 0.801 313 E CB -0.184 29.434 29.700 -0.136 0.000 0.746 313 E HN 0.652 nan 8.360 nan 0.000 0.450 314 E N -0.424 119.719 120.200 -0.095 0.000 2.051 314 E HA -0.147 4.203 4.350 0.000 0.000 0.192 314 E C 1.979 178.571 176.600 -0.013 0.000 0.991 314 E CA 1.545 57.911 56.400 -0.057 0.000 0.799 314 E CB -0.323 29.337 29.700 -0.068 0.000 0.748 314 E HN 0.181 nan 8.360 nan 0.000 0.449 315 V N 0.528 120.454 119.914 0.019 0.000 2.392 315 V HA -0.264 3.856 4.120 0.000 0.000 0.249 315 V C 2.485 178.606 176.094 0.045 0.000 1.059 315 V CA 1.920 64.269 62.300 0.083 0.000 1.051 315 V CB -0.783 31.151 31.823 0.186 0.000 0.658 315 V HN 0.410 nan 8.190 nan 0.000 0.455 316 S N -0.315 115.395 115.700 0.016 0.000 2.357 316 S HA -0.215 4.255 4.470 0.000 0.000 0.221 316 S C 2.219 176.802 174.600 -0.029 0.000 1.031 316 S CA 1.517 59.718 58.200 0.001 0.000 0.982 316 S CB -0.335 62.863 63.200 -0.004 0.000 0.853 316 S HN 0.528 nan 8.310 nan 0.000 0.458 317 R N 0.544 121.023 120.500 -0.035 0.000 2.112 317 R HA -0.211 4.130 4.340 0.000 0.000 0.242 317 R C 2.557 178.819 176.300 -0.063 0.000 1.137 317 R CA 2.087 58.159 56.100 -0.046 0.000 0.944 317 R CB -0.432 29.843 30.300 -0.042 0.000 0.857 317 R HN 0.349 nan 8.270 nan 0.000 0.435 318 R N 0.453 120.921 120.500 -0.053 0.000 2.088 318 R HA -0.148 4.193 4.340 0.000 0.000 0.232 318 R C 2.275 178.478 176.300 -0.161 0.000 1.136 318 R CA 1.719 57.772 56.100 -0.079 0.000 0.926 318 R CB -1.034 29.247 30.300 -0.031 0.000 0.837 318 R HN 0.231 nan 8.270 nan 0.000 0.429 319 L N 1.402 122.542 121.223 -0.139 0.000 1.991 319 L HA -0.287 4.053 4.340 0.000 0.000 0.221 319 L C 2.151 178.829 176.870 -0.321 0.000 1.079 319 L CA 2.092 56.779 54.840 -0.254 0.000 0.778 319 L CB -0.665 41.358 42.059 -0.061 0.000 0.893 319 L HN 0.258 nan 8.230 nan 0.000 0.437 320 K N -0.582 119.713 120.400 -0.176 0.000 2.228 320 K HA -0.235 4.085 4.320 0.000 0.000 0.205 320 K C 1.836 178.325 176.600 -0.187 0.000 1.045 320 K CA 1.757 57.954 56.287 -0.151 0.000 0.931 320 K CB -0.229 32.219 32.500 -0.086 0.000 0.727 320 K HN 0.590 nan 8.250 nan 0.000 0.458 321 E N 0.158 120.230 120.200 -0.213 0.000 2.086 321 E HA -0.057 4.293 4.350 0.000 0.000 0.190 321 E C 1.827 178.257 176.600 -0.283 0.000 0.975 321 E CA 0.350 56.632 56.400 -0.196 0.000 0.813 321 E CB 0.065 29.676 29.700 -0.149 0.000 0.768 321 E HN 0.173 nan 8.360 nan 0.000 0.457 322 R N 0.919 121.127 120.500 -0.487 0.000 2.307 322 R HA 0.020 4.360 4.340 0.000 0.000 0.199 322 R C 2.322 178.105 176.300 -0.862 0.000 1.000 322 R CA 0.213 55.867 56.100 -0.742 0.000 1.023 322 R CB -0.325 29.312 30.300 -1.105 0.000 0.908 322 R HN 0.263 nan 8.270 nan 0.000 0.473 323 L N 1.690 122.581 121.223 -0.555 0.000 2.044 323 L HA 0.023 4.363 4.340 0.000 0.000 0.205 323 L C -0.872 175.957 176.870 -0.069 0.000 1.075 323 L CA 1.371 56.053 54.840 -0.263 0.000 0.747 323 L CB -0.974 40.982 42.059 -0.173 0.000 0.903 323 L HN 0.000 nan 8.230 nan 0.000 0.435 324 P HA -0.239 nan 4.420 nan 0.000 0.216 324 P C 1.237 178.539 177.300 0.003 0.000 1.153 324 P CA 1.805 64.888 63.100 -0.028 0.000 0.858 324 P CB -0.004 31.671 31.700 -0.041 0.000 0.789 325 E N -1.671 118.528 120.200 -0.001 0.000 2.028 325 E HA -0.181 4.169 4.350 0.000 0.000 0.191 325 E C 1.762 178.463 176.600 0.170 0.000 0.988 325 E CA 0.958 57.393 56.400 0.058 0.000 0.799 325 E CB -0.436 29.307 29.700 0.071 0.000 0.755 325 E HN 0.084 nan 8.360 nan 0.000 0.447 326 W N 1.345 122.659 121.300 0.023 0.000 2.317 326 W HA -0.154 4.506 4.660 0.000 0.000 0.318 326 W C 2.423 178.945 176.519 0.004 0.000 1.227 326 W CA 0.875 58.287 57.345 0.112 0.000 1.269 326 W CB -1.067 28.473 29.460 0.134 0.000 1.155 326 W HN 0.151 nan 8.180 nan 0.000 0.484 327 R N 0.412 121.047 120.500 0.224 0.000 2.341 327 R HA -0.045 4.295 4.340 0.000 0.000 0.213 327 R C 1.539 177.863 176.300 0.039 0.000 1.082 327 R CA 1.258 57.418 56.100 0.100 0.000 1.017 327 R CB -0.178 30.165 30.300 0.070 0.000 0.860 327 R HN 0.135 nan 8.270 nan 0.000 0.473 328 A N 0.393 123.220 122.820 0.013 0.000 2.192 328 A HA 0.059 4.380 4.320 0.000 0.000 0.208 328 A C 1.416 178.939 177.584 -0.101 0.000 1.220 328 A CA -0.122 51.895 52.037 -0.033 0.000 0.900 328 A CB 0.342 19.326 19.000 -0.027 0.000 0.937 328 A HN 0.386 nan 8.150 nan 0.000 0.487 329 R N -2.092 118.275 120.500 -0.222 0.000 2.566 329 R HA 0.295 4.635 4.340 0.000 0.000 0.388 329 R C -1.409 174.589 176.300 -0.504 0.000 0.989 329 R CA -0.169 55.700 56.100 -0.386 0.000 1.164 329 R CB 0.043 30.048 30.300 -0.491 0.000 1.459 329 R HN 0.211 nan 8.270 nan 0.000 0.553 330 Y N 1.652 121.960 120.300 0.013 0.000 2.628 330 Y HA 0.456 5.007 4.550 0.002 0.000 0.354 330 Y C -2.597 173.293 175.900 -0.017 0.000 1.061 330 Y CA -3.599 54.492 58.100 -0.014 0.000 1.251 330 Y CB 1.339 39.729 38.460 -0.116 0.000 1.098 330 Y HN 0.002 nan 8.280 nan 0.000 0.626 331 P HA 0.156 nan 4.420 nan 0.000 0.263 331 P C 1.023 178.403 177.300 0.134 0.000 1.195 331 P CA 1.502 64.663 63.100 0.102 0.000 0.762 331 P CB 0.734 32.494 31.700 0.100 0.000 0.799 332 G N 1.870 110.685 108.800 0.026 0.000 2.175 332 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 332 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 332 G C 1.011 175.703 174.900 -0.346 0.000 0.982 332 G CA 0.092 45.201 45.100 0.016 0.000 0.641 332 G HN 0.488 nan 8.290 nan 0.000 0.527 333 V N 1.098 120.614 119.914 -0.663 0.000 2.469 333 V HA -0.165 3.955 4.120 0.000 0.000 0.251 333 V C 2.693 178.498 176.094 -0.481 0.000 1.064 333 V CA 3.273 64.933 62.300 -1.066 0.000 1.066 333 V CB -0.286 31.178 31.823 -0.598 0.000 0.667 333 V HN 0.651 nan 8.190 nan 0.000 0.461 334 E N 0.201 120.268 120.200 -0.223 0.000 2.253 334 E HA -0.244 4.106 4.350 0.000 0.000 0.202 334 E C 1.871 178.418 176.600 -0.087 0.000 1.014 334 E CA 1.597 57.932 56.400 -0.108 0.000 0.823 334 E CB -0.343 29.284 29.700 -0.122 0.000 0.736 334 E HN 0.626 nan 8.360 nan 0.000 0.478 335 E N 0.123 120.255 120.200 -0.114 0.000 2.489 335 E HA 0.033 4.384 4.350 0.000 0.000 0.193 335 E C 0.144 176.807 176.600 0.105 0.000 1.057 335 E CA -0.168 56.255 56.400 0.040 0.000 0.866 335 E CB -0.139 29.640 29.700 0.132 0.000 0.916 335 E HN 0.219 nan 8.360 nan 0.000 0.500 336 L N 2.468 123.637 121.223 -0.089 0.000 2.462 336 L HA 0.017 4.357 4.340 0.000 0.000 0.272 336 L C -0.215 176.774 176.870 0.198 0.000 1.166 336 L CA 0.403 55.193 54.840 -0.084 0.000 0.880 336 L CB 0.323 42.297 42.059 -0.142 0.000 1.142 336 L HN -0.309 nan 8.230 nan 0.000 0.473 337 K N 5.413 126.123 120.400 0.517 0.000 2.307 337 K HA 0.505 4.826 4.320 0.000 0.000 0.263 337 K C -1.260 175.487 176.600 0.244 0.000 0.973 337 K CA -0.552 55.929 56.287 0.324 0.000 0.846 337 K CB 1.879 34.528 32.500 0.247 0.000 1.100 337 K HN 0.386 nan 8.250 nan 0.000 0.438 338 V N 1.766 121.788 119.914 0.180 0.000 2.417 338 V HA 0.605 4.725 4.120 0.000 0.000 0.291 338 V C -0.034 176.165 176.094 0.174 0.000 1.024 338 V CA -1.091 61.318 62.300 0.182 0.000 0.861 338 V CB 1.526 33.472 31.823 0.205 0.000 0.985 338 V HN 0.824 nan 8.190 nan 0.000 0.436 339 A N 4.356 127.281 122.820 0.175 0.000 2.324 339 A HA 0.906 5.226 4.320 0.000 0.000 0.330 339 A C -0.811 176.841 177.584 0.115 0.000 1.165 339 A CA -0.595 51.518 52.037 0.125 0.000 0.813 339 A CB 1.662 20.709 19.000 0.078 0.000 1.197 339 A HN 0.745 nan 8.150 nan 0.000 0.484 340 V N 4.057 124.020 119.914 0.082 0.000 2.447 340 V HA 0.406 4.527 4.120 0.000 0.000 0.292 340 V C -0.639 175.550 176.094 0.158 0.000 1.021 340 V CA -0.505 61.820 62.300 0.042 0.000 0.850 340 V CB 1.243 33.070 31.823 0.006 0.000 1.005 340 V HN 0.919 nan 8.190 nan 0.000 0.426 341 M N 2.373 122.030 119.600 0.095 0.000 2.654 341 M HA 0.524 5.004 4.480 0.000 0.000 0.310 341 M C 1.335 177.547 176.300 -0.147 0.000 1.211 341 M CA -0.555 54.760 55.300 0.024 0.000 0.947 341 M CB 1.341 33.913 32.600 -0.047 0.000 1.647 341 M HN 0.578 nan 8.290 nan 0.000 0.481 342 G N 0.285 108.759 108.800 -0.544 0.000 2.880 342 G HA2 0.265 4.225 3.960 0.000 0.000 0.209 342 G HA3 0.265 4.225 3.960 0.000 0.000 0.209 342 G C 0.307 174.973 174.900 -0.389 0.000 1.157 342 G CA 0.356 44.924 45.100 -0.887 0.000 0.779 342 G HN 0.841 nan 8.290 nan 0.000 0.539 343 C N -3.192 115.974 119.300 -0.224 0.000 3.311 343 C HA 0.624 5.084 4.460 0.000 0.000 0.325 343 C C 1.050 175.994 174.990 -0.077 0.000 1.352 343 C CA -0.541 58.400 59.018 -0.127 0.000 1.308 343 C CB 1.252 28.920 27.740 -0.119 0.000 1.619 343 C HN -0.071 nan 8.230 nan 0.000 0.469 344 V N 0.976 120.863 119.914 -0.046 0.000 2.795 344 V HA -0.016 4.104 4.120 0.000 0.000 0.243 344 V C 2.220 178.302 176.094 -0.019 0.000 1.069 344 V CA 1.711 64.002 62.300 -0.015 0.000 1.089 344 V CB -0.075 31.751 31.823 0.005 0.000 0.756 344 V HN 0.875 nan 8.190 nan 0.000 0.471 345 V N 1.115 121.011 119.914 -0.030 0.000 2.255 345 V HA -0.310 3.810 4.120 0.000 0.000 0.247 345 V C 1.827 177.893 176.094 -0.047 0.000 1.051 345 V CA 2.771 65.052 62.300 -0.031 0.000 1.018 345 V CB -0.851 30.953 31.823 -0.032 0.000 0.641 345 V HN 0.648 nan 8.190 nan 0.000 0.445 346 N N -0.558 118.105 118.700 -0.062 0.000 2.368 346 N HA 0.068 4.808 4.740 0.000 0.000 0.178 346 N C 1.889 177.344 175.510 -0.093 0.000 1.076 346 N CA 0.583 53.589 53.050 -0.074 0.000 0.889 346 N CB 0.133 38.578 38.487 -0.070 0.000 1.040 346 N HN 0.483 nan 8.380 nan 0.000 0.463 347 G N 2.989 111.732 108.800 -0.095 0.000 2.480 347 G HA2 -0.180 3.781 3.960 0.000 0.000 0.216 347 G HA3 -0.180 3.781 3.960 0.000 0.000 0.216 347 G C -0.762 174.053 174.900 -0.142 0.000 1.200 347 G CA 0.757 45.796 45.100 -0.102 0.000 0.782 347 G HN 0.241 nan 8.290 nan 0.000 0.554 348 P HA -0.095 nan 4.420 nan 0.000 0.215 348 P C 2.124 179.215 177.300 -0.349 0.000 1.157 348 P CA 1.935 64.782 63.100 -0.423 0.000 0.874 348 P CB -0.633 30.645 31.700 -0.704 0.000 0.790 349 G N -0.194 108.460 108.800 -0.244 0.000 2.470 349 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 349 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 349 G C 1.335 176.140 174.900 -0.158 0.000 1.121 349 G CA 0.434 45.422 45.100 -0.187 0.000 0.766 349 G HN 0.334 nan 8.290 nan 0.000 0.553 350 E N -0.215 119.903 120.200 -0.137 0.000 2.474 350 E HA 0.084 4.435 4.350 0.000 0.000 0.195 350 E C 1.332 177.877 176.600 -0.092 0.000 1.039 350 E CA 0.343 56.685 56.400 -0.096 0.000 0.881 350 E CB 0.423 30.080 29.700 -0.072 0.000 0.970 350 E HN 0.499 nan 8.360 nan 0.000 0.486 351 S N -0.919 114.698 115.700 -0.140 0.000 2.952 351 S HA 0.243 4.713 4.470 0.000 0.000 0.251 351 S C 0.996 175.483 174.600 -0.188 0.000 1.021 351 S CA -0.578 57.552 58.200 -0.118 0.000 1.067 351 S CB 0.364 63.517 63.200 -0.079 0.000 1.002 351 S HN -0.026 nan 8.310 nan 0.000 0.574 352 K N 1.295 121.508 120.400 -0.311 0.000 2.144 352 K HA -0.167 4.153 4.320 0.000 0.000 0.209 352 K C 0.871 177.244 176.600 -0.378 0.000 1.047 352 K CA 1.698 57.727 56.287 -0.430 0.000 0.927 352 K CB -0.247 31.864 32.500 -0.648 0.000 0.716 352 K HN 0.560 nan 8.250 nan 0.000 0.454 353 H N -1.297 117.731 119.070 -0.070 0.000 2.517 353 H HA 0.270 4.826 4.556 0.000 0.000 0.282 353 H C 0.049 175.308 175.328 -0.115 0.000 1.023 353 H CA 0.075 56.073 56.048 -0.084 0.000 1.169 353 H CB -0.012 29.712 29.762 -0.064 0.000 1.454 353 H HN 0.122 nan 8.280 nan 0.000 0.556 354 A N 0.326 123.134 122.820 -0.021 0.000 2.279 354 A HA 0.229 4.549 4.320 0.000 0.000 0.303 354 A C 0.915 178.445 177.584 -0.089 0.000 1.108 354 A CA -0.479 51.545 52.037 -0.021 0.000 0.830 354 A CB 0.791 19.814 19.000 0.039 0.000 1.106 354 A HN 0.375 nan 8.150 nan 0.000 0.493 355 H N 0.259 119.317 119.070 -0.021 0.000 2.357 355 H HA 0.086 4.643 4.556 0.001 0.000 0.301 355 H C 0.065 175.140 175.328 -0.423 0.000 1.082 355 H CA 2.052 58.015 56.048 -0.142 0.000 1.342 355 H CB 0.248 29.937 29.762 -0.122 0.000 1.389 355 H HN 0.556 nan 8.280 nan 0.000 0.511 356 I N -0.398 120.060 120.570 -0.187 0.000 2.752 356 I HA 0.504 4.674 4.170 0.000 0.000 0.295 356 I C -0.973 175.210 176.117 0.110 0.000 1.219 356 I CA -0.524 60.679 61.300 -0.163 0.000 1.030 356 I CB 2.355 40.103 38.000 -0.420 0.000 1.259 356 I HN 0.129 nan 8.210 nan 0.000 0.423 357 G N 6.406 115.349 108.800 0.238 0.000 2.704 357 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 357 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 357 G C -2.314 172.777 174.900 0.318 0.000 1.421 357 G CA -0.553 44.724 45.100 0.295 0.000 0.870 357 G HN 0.696 nan 8.290 nan 0.000 0.492 358 I N 0.087 120.707 120.570 0.083 0.000 2.608 358 I HA 0.689 4.860 4.170 0.000 0.000 0.295 358 I C -0.486 175.607 176.117 -0.040 0.000 1.049 358 I CA -0.634 60.625 61.300 -0.069 0.000 1.063 358 I CB 2.280 39.916 38.000 -0.607 0.000 1.248 358 I HN 0.404 nan 8.210 nan 0.000 0.424 359 S N 6.838 122.547 115.700 0.015 0.000 2.478 359 S HA 0.610 5.080 4.470 0.000 0.000 0.312 359 S C -0.690 173.915 174.600 0.008 0.000 1.094 359 S CA -0.512 57.691 58.200 0.005 0.000 1.081 359 S CB 1.353 64.563 63.200 0.016 0.000 1.007 359 S HN 0.382 nan 8.310 nan 0.000 0.475 360 L N 4.226 125.458 121.223 0.014 0.000 2.312 360 L HA 0.415 4.755 4.340 0.000 0.000 0.281 360 L C -2.275 174.598 176.870 0.005 0.000 1.070 360 L CA -2.081 52.790 54.840 0.050 0.000 0.805 360 L CB 0.268 42.432 42.059 0.176 0.000 1.174 360 L HN 0.334 nan 8.230 nan 0.000 0.434 361 P HA -0.052 nan 4.420 nan 0.000 0.259 361 P C -0.009 177.277 177.300 -0.023 0.000 1.163 361 P CA 0.313 63.405 63.100 -0.014 0.000 0.760 361 P CB 0.341 32.030 31.700 -0.018 0.000 0.762 362 G N 2.791 111.565 108.800 -0.043 0.000 2.502 362 G HA2 0.501 4.462 3.960 0.000 0.000 0.305 362 G HA3 0.501 4.462 3.960 0.000 0.000 0.305 362 G C -0.527 174.353 174.900 -0.033 0.000 1.190 362 G CA -0.514 44.554 45.100 -0.053 0.000 0.933 362 G HN 0.587 nan 8.290 nan 0.000 0.503 363 A N -0.847 121.956 122.820 -0.029 0.000 2.561 363 A HA 0.486 4.806 4.320 0.000 0.000 0.251 363 A C 1.598 179.171 177.584 -0.019 0.000 1.062 363 A CA 1.299 53.325 52.037 -0.018 0.000 0.761 363 A CB -0.714 18.278 19.000 -0.014 0.000 0.986 363 A HN 2.575 nan 8.150 nan 0.000 0.510 364 G N 2.024 110.815 108.800 -0.016 0.000 2.175 364 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 364 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 364 G C -0.026 174.864 174.900 -0.016 0.000 0.982 364 G CA 0.472 45.564 45.100 -0.015 0.000 0.641 364 G HN 0.845 nan 8.290 nan 0.000 0.527 365 E N 0.781 120.971 120.200 -0.018 0.000 2.248 365 E HA 0.441 4.792 4.350 0.000 0.000 0.272 365 E C 0.187 176.777 176.600 -0.016 0.000 1.008 365 E CA -0.783 55.608 56.400 -0.016 0.000 0.856 365 E CB 0.911 30.600 29.700 -0.018 0.000 1.120 365 E HN 0.392 nan 8.360 nan 0.000 0.397 366 E N 2.959 123.151 120.200 -0.013 0.000 2.653 366 E HA -0.065 4.285 4.350 0.000 0.000 0.264 366 E C -1.846 174.744 176.600 -0.017 0.000 0.949 366 E CA -0.654 55.738 56.400 -0.013 0.000 0.953 366 E CB 0.088 29.783 29.700 -0.009 0.000 0.925 366 E HN 0.246 nan 8.360 nan 0.000 0.475 367 P HA 0.028 nan 4.420 nan 0.000 0.235 367 P C -0.900 176.384 177.300 -0.026 0.000 1.720 367 P CA 0.676 63.757 63.100 -0.032 0.000 1.003 367 P CB -0.058 31.620 31.700 -0.036 0.000 1.968 368 K N 0.833 121.223 120.400 -0.016 0.000 2.498 368 K HA 0.698 5.018 4.320 0.000 0.000 0.254 368 K C -1.078 175.524 176.600 0.004 0.000 0.933 368 K CA -0.868 55.415 56.287 -0.006 0.000 0.806 368 K CB 2.761 35.260 32.500 -0.002 0.000 1.301 368 K HN -0.003 nan 8.250 nan 0.000 0.432 369 A N 3.758 126.586 122.820 0.013 0.000 2.409 369 A HA 0.465 4.785 4.320 0.000 0.000 0.300 369 A C -2.623 174.986 177.584 0.042 0.000 1.273 369 A CA -1.588 50.464 52.037 0.025 0.000 0.774 369 A CB 0.475 19.488 19.000 0.022 0.000 1.144 369 A HN 0.320 nan 8.150 nan 0.000 0.472 370 P HA 0.355 nan 4.420 nan 0.000 0.279 370 P C -0.469 176.899 177.300 0.113 0.000 1.239 370 P CA -0.050 63.089 63.100 0.065 0.000 0.789 370 P CB 1.549 33.330 31.700 0.134 0.000 0.933 371 V N 4.606 124.551 119.914 0.051 0.000 2.459 371 V HA 0.330 4.450 4.120 0.000 0.000 0.295 371 V C -0.453 175.627 176.094 -0.024 0.000 1.029 371 V CA -0.400 61.986 62.300 0.144 0.000 0.874 371 V CB 0.761 32.711 31.823 0.211 0.000 0.985 371 V HN 0.414 nan 8.190 nan 0.000 0.438 372 Y N 2.158 122.506 120.300 0.080 0.000 2.429 372 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 372 Y C 0.303 176.216 175.900 0.022 0.000 1.004 372 Y CA -0.735 57.390 58.100 0.042 0.000 1.075 372 Y CB 2.206 40.675 38.460 0.017 0.000 1.214 372 Y HN 0.689 nan 8.280 nan 0.000 0.455 373 A N 2.047 124.956 122.820 0.150 0.000 2.357 373 A HA 0.541 4.861 4.320 0.000 0.000 0.295 373 A C -0.304 177.362 177.584 0.138 0.000 1.121 373 A CA -0.683 51.394 52.037 0.067 0.000 0.742 373 A CB 0.411 19.488 19.000 0.128 0.000 1.181 373 A HN 0.921 nan 8.150 nan 0.000 0.454 374 D N 0.846 121.312 120.400 0.110 0.000 3.068 374 D HA -0.208 4.432 4.640 0.000 0.000 0.219 374 D C 0.747 177.112 176.300 0.110 0.000 1.175 374 D CA 2.753 56.824 54.000 0.118 0.000 0.942 374 D CB -1.316 39.580 40.800 0.159 0.000 1.127 374 D HN 2.132 nan 8.370 nan 0.000 0.404 375 G N -0.210 108.693 108.800 0.171 0.000 2.353 375 G HA2 0.081 4.042 3.960 0.000 0.000 0.615 375 G HA3 0.081 4.042 3.960 0.000 0.000 0.615 375 G C -1.159 173.877 174.900 0.227 0.000 1.280 375 G CA -0.203 45.047 45.100 0.251 0.000 1.000 375 G HN 0.349 nan 8.290 nan 0.000 0.516 376 K N -0.257 120.169 120.400 0.043 0.000 2.248 376 K HA 0.700 5.020 4.320 0.000 0.000 0.281 376 K C 0.656 177.119 176.600 -0.229 0.000 1.054 376 K CA -0.352 55.715 56.287 -0.366 0.000 0.903 376 K CB 1.324 33.530 32.500 -0.490 0.000 1.077 376 K HN 0.730 nan 8.250 nan 0.000 0.474 377 L N 5.120 126.200 121.223 -0.238 0.000 2.519 377 L HA 0.473 4.813 4.340 0.000 0.000 0.194 377 L C -0.414 176.410 176.870 -0.077 0.000 1.072 377 L CA 0.870 55.653 54.840 -0.096 0.000 0.845 377 L CB 0.122 42.165 42.059 -0.026 0.000 1.138 377 L HN 0.802 nan 8.230 nan 0.000 0.487 378 L N -4.595 116.576 121.223 -0.088 0.000 3.133 378 L HA 0.440 4.780 4.340 0.000 0.000 0.280 378 L C -1.502 175.343 176.870 -0.042 0.000 1.009 378 L CA -0.833 53.973 54.840 -0.056 0.000 0.982 378 L CB 1.323 43.373 42.059 -0.014 0.000 1.530 378 L HN -0.245 nan 8.230 nan 0.000 0.394 379 T N 1.863 116.405 114.554 -0.021 0.000 2.771 379 T HA 0.648 4.998 4.350 0.000 0.000 0.281 379 T C -0.208 174.504 174.700 0.020 0.000 0.982 379 T CA -0.125 61.973 62.100 -0.003 0.000 0.978 379 T CB 1.154 70.017 68.868 -0.009 0.000 0.930 379 T HN 0.411 nan 8.240 nan 0.000 0.447 380 I N 3.669 124.262 120.570 0.039 0.000 2.325 380 I HA 0.236 4.406 4.170 0.000 0.000 0.291 380 I C -0.467 175.666 176.117 0.026 0.000 1.019 380 I CA -0.758 60.570 61.300 0.047 0.000 1.302 380 I CB 0.938 38.988 38.000 0.084 0.000 1.401 380 I HN 0.306 nan 8.210 nan 0.000 0.485 381 L N 7.575 128.808 121.223 0.018 0.000 2.331 381 L HA 0.182 4.522 4.340 0.000 0.000 0.278 381 L C 1.036 177.903 176.870 -0.004 0.000 1.106 381 L CA 0.054 54.896 54.840 0.003 0.000 0.824 381 L CB 0.384 42.444 42.059 0.001 0.000 1.142 381 L HN 0.398 nan 8.230 nan 0.000 0.443 382 K N 3.147 123.531 120.400 -0.025 0.000 3.296 382 K HA -0.003 4.318 4.320 0.000 0.000 0.275 382 K C 0.463 177.034 176.600 -0.049 0.000 0.901 382 K CA -0.055 56.199 56.287 -0.055 0.000 1.049 382 K CB -0.733 31.710 32.500 -0.095 0.000 1.134 382 K HN 0.852 nan 8.250 nan 0.000 0.318 383 G N 0.979 109.770 108.800 -0.016 0.000 2.527 383 G HA2 -0.033 3.928 3.960 0.000 0.000 0.248 383 G HA3 -0.033 3.928 3.960 0.000 0.000 0.248 383 G C -0.098 174.800 174.900 -0.002 0.000 1.231 383 G CA -0.484 44.614 45.100 -0.004 0.000 0.838 383 G HN 0.387 nan 8.290 nan 0.000 0.570 384 E N -0.053 120.149 120.200 0.003 0.000 2.425 384 E HA 0.246 4.596 4.350 0.000 0.000 0.258 384 E C 1.450 178.090 176.600 0.067 0.000 1.151 384 E CA 0.988 57.407 56.400 0.032 0.000 0.958 384 E CB 0.257 29.978 29.700 0.035 0.000 0.968 384 E HN 0.968 nan 8.360 nan 0.000 0.451 385 G N 3.017 111.883 108.800 0.109 0.000 2.203 385 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 385 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 385 G C 0.855 175.831 174.900 0.127 0.000 1.012 385 G CA 0.600 45.770 45.100 0.116 0.000 0.749 385 G HN 0.607 nan 8.290 nan 0.000 0.512 386 I N 0.075 120.725 120.570 0.134 0.000 2.248 386 I HA -0.310 3.860 4.170 0.000 0.000 0.248 386 I C 3.140 179.388 176.117 0.218 0.000 1.107 386 I CA 1.882 63.274 61.300 0.154 0.000 1.373 386 I CB -0.636 37.439 38.000 0.125 0.000 1.055 386 I HN 0.447 nan 8.210 nan 0.000 0.418 387 A N 0.438 123.400 122.820 0.236 0.000 1.892 387 A HA -0.236 4.084 4.320 0.000 0.000 0.218 387 A C 2.228 179.942 177.584 0.217 0.000 1.188 387 A CA 1.761 53.930 52.037 0.221 0.000 0.631 387 A CB -0.465 18.634 19.000 0.166 0.000 0.822 387 A HN 0.375 nan 8.150 nan 0.000 0.447 388 E N -0.334 119.964 120.200 0.163 0.000 2.107 388 E HA -0.130 4.220 4.350 0.000 0.000 0.191 388 E C 1.942 178.621 176.600 0.132 0.000 0.982 388 E CA 1.133 57.610 56.400 0.129 0.000 0.809 388 E CB -0.329 29.428 29.700 0.095 0.000 0.756 388 E HN 0.783 nan 8.360 nan 0.000 0.459 389 E N -0.088 120.201 120.200 0.148 0.000 2.110 389 E HA -0.155 4.195 4.350 0.000 0.000 0.193 389 E C 1.782 178.491 176.600 0.183 0.000 0.988 389 E CA 0.722 57.206 56.400 0.140 0.000 0.804 389 E CB -0.162 29.616 29.700 0.131 0.000 0.745 389 E HN 0.122 nan 8.360 nan 0.000 0.458 390 F N 0.998 120.994 119.950 0.076 0.000 2.128 390 F HA -0.086 4.441 4.527 0.000 0.000 0.295 390 F C 1.828 177.680 175.800 0.087 0.000 1.100 390 F CA 1.075 59.123 58.000 0.079 0.000 1.260 390 F CB -0.090 38.962 39.000 0.086 0.000 1.009 390 F HN -0.082 nan 8.300 nan 0.000 0.476 391 L N 0.392 121.673 121.223 0.097 0.000 2.127 391 L HA -0.221 4.119 4.340 0.000 0.000 0.211 391 L C 2.750 179.625 176.870 0.009 0.000 1.089 391 L CA 1.489 56.343 54.840 0.024 0.000 0.757 391 L CB -0.751 41.364 42.059 0.095 0.000 0.899 391 L HN 0.151 nan 8.230 nan 0.000 0.434 392 R N 1.053 121.569 120.500 0.026 0.000 2.115 392 R HA -0.099 4.241 4.340 0.000 0.000 0.226 392 R C 2.066 178.361 176.300 -0.008 0.000 1.100 392 R CA 1.221 57.340 56.100 0.031 0.000 0.980 392 R CB -0.377 29.950 30.300 0.045 0.000 0.875 392 R HN 0.373 nan 8.270 nan 0.000 0.445 393 L N 0.851 122.038 121.223 -0.060 0.000 2.093 393 L HA -0.117 4.223 4.340 0.000 0.000 0.208 393 L C 2.584 179.374 176.870 -0.133 0.000 1.085 393 L CA 0.842 55.626 54.840 -0.093 0.000 0.755 393 L CB -0.311 41.681 42.059 -0.111 0.000 0.904 393 L HN -0.049 nan 8.230 nan 0.000 0.435 394 V N -0.216 119.554 119.914 -0.241 0.000 2.307 394 V HA -0.265 3.855 4.120 0.000 0.000 0.245 394 V C 2.499 178.591 176.094 -0.004 0.000 1.045 394 V CA 1.944 64.156 62.300 -0.148 0.000 1.024 394 V CB -0.460 31.268 31.823 -0.159 0.000 0.651 394 V HN 0.423 nan 8.190 nan 0.000 0.449 395 E N 0.748 120.982 120.200 0.057 0.000 2.085 395 E HA -0.242 4.108 4.350 0.000 0.000 0.194 395 E C 1.791 178.349 176.600 -0.070 0.000 0.994 395 E CA 1.838 58.284 56.400 0.076 0.000 0.801 395 E CB -0.347 29.463 29.700 0.185 0.000 0.743 395 E HN 0.591 nan 8.360 nan 0.000 0.453 396 D N -0.837 119.540 120.400 -0.037 0.000 2.097 396 D HA -0.170 4.470 4.640 0.000 0.000 0.197 396 D C 1.724 177.958 176.300 -0.110 0.000 0.984 396 D CA 1.158 55.118 54.000 -0.066 0.000 0.826 396 D CB -0.632 40.152 40.800 -0.027 0.000 0.973 396 D HN 0.286 nan 8.370 nan 0.000 0.460 397 Y N 1.626 121.829 120.300 -0.162 0.000 2.114 397 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 397 Y C 2.291 178.048 175.900 -0.239 0.000 1.165 397 Y CA 1.357 59.356 58.100 -0.168 0.000 1.148 397 Y CB -0.392 37.996 38.460 -0.120 0.000 0.972 397 Y HN -0.201 nan 8.280 nan 0.000 0.504 398 V N 0.759 120.562 119.914 -0.185 0.000 2.332 398 V HA -0.350 3.770 4.120 0.000 0.000 0.248 398 V C 2.246 177.930 176.094 -0.683 0.000 1.055 398 V CA 2.438 64.476 62.300 -0.436 0.000 1.038 398 V CB -0.543 30.659 31.823 -1.037 0.000 0.651 398 V HN 0.401 nan 8.190 nan 0.000 0.450 399 K N -0.509 119.477 120.400 -0.690 0.000 2.097 399 K HA -0.123 4.198 4.320 0.000 0.000 0.205 399 K C 2.147 178.504 176.600 -0.404 0.000 1.050 399 K CA 1.820 57.700 56.287 -0.678 0.000 0.938 399 K CB -0.375 31.927 32.500 -0.331 0.000 0.718 399 K HN 0.508 nan 8.250 nan 0.000 0.442 400 T N 0.917 115.245 114.554 -0.376 0.000 2.770 400 T HA -0.004 4.346 4.350 0.000 0.000 0.258 400 T C 1.832 176.276 174.700 -0.426 0.000 1.039 400 T CA 0.708 62.609 62.100 -0.331 0.000 1.143 400 T CB 0.036 68.713 68.868 -0.319 0.000 0.866 400 T HN 0.107 nan 8.240 nan 0.000 0.428 401 R N 0.412 120.515 120.500 -0.661 0.000 2.153 401 R HA 0.136 4.476 4.340 0.000 0.000 0.218 401 R C 0.793 176.543 176.300 -0.917 0.000 1.072 401 R CA 0.749 56.316 56.100 -0.887 0.000 0.990 401 R CB -0.362 29.137 30.300 -1.336 0.000 0.889 401 R HN 0.431 nan 8.270 nan 0.000 0.452 402 F N 0.566 120.313 119.950 -0.338 0.000 2.772 402 F HA 0.393 4.920 4.527 0.001 0.000 0.302 402 F C 0.672 176.439 175.800 -0.055 0.000 1.136 402 F CA -0.793 57.094 58.000 -0.188 0.000 1.322 402 F CB 0.031 38.911 39.000 -0.200 0.000 0.967 402 F HN -0.174 nan 8.300 nan 0.000 0.513 403 A N 2.291 125.114 122.820 0.005 0.000 2.520 403 A HA 0.339 4.659 4.320 0.000 0.000 0.245 403 A C -2.065 175.580 177.584 0.101 0.000 1.072 403 A CA -1.087 51.006 52.037 0.094 0.000 0.761 403 A CB -0.502 18.497 19.000 -0.002 0.000 1.004 403 A HN 0.044 nan 8.150 nan 0.000 0.499 404 P HA 0.232 nan 4.420 nan 0.000 0.271 404 P C -0.630 176.696 177.300 0.042 0.000 1.220 404 P CA 0.067 63.212 63.100 0.075 0.000 0.768 404 P CB 0.587 32.320 31.700 0.056 0.000 0.848 405 K N 1.567 121.984 120.400 0.029 0.000 3.262 405 K HA 0.538 4.858 4.320 0.000 0.000 0.166 405 K C -0.785 175.823 176.600 0.013 0.000 1.091 405 K CA -0.348 55.947 56.287 0.013 0.000 0.798 405 K CB 0.456 32.954 32.500 -0.003 0.000 0.953 405 K HN 0.560 nan 8.250 nan 0.000 0.588 406 A N 0.000 122.829 122.820 0.016 0.000 2.254 406 A HA 0.000 4.320 4.320 0.000 0.000 0.244 406 A CA 0.000 52.045 52.037 0.013 0.000 0.836 406 A CB 0.000 19.011 19.000 0.018 0.000 0.831 406 A HN 0.000 nan 8.150 nan 0.000 0.486