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 2zfa_1_B DATA FIRST_RESID 7 DATA SEQUENCE EYNAPSEIKY IDVVNTYDLE EEASKVVPHG GFNYIAGASG DEWTKRANDR DATA SEQUENCE AWKHKLLYPR LAQDVEAPDT STEILGHKIK APFIMAPIAA HGLAHTTKEA DATA SEQUENCE GTARAVSEFG TIMSISAYSG ATFEEISEGL NGGPRWFQIY MAKDDQQNRD DATA SEQUENCE ILDEAKSDGA TAIILTADST VXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX ASKQKISPRD IEEIAGHSGL PVFVKGIQHP EDADMAIKRG DATA SEQUENCE ASGIWVSNHG ARQLYEAPGS FDTLPAIAER VNKRVPIVFD SGVRRGEHVA DATA SEQUENCE KALASGADVV ALGRPVLFGL ALGGWQGAYS VLDYFQKDLT RVMQLTGSQN DATA SEQUENCE VEDLKGLDLF DNPYGYEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.649 176.600 0.082 0.000 1.382 7 E CA 0.000 56.436 56.400 0.060 0.000 0.976 7 E CB 0.000 29.716 29.700 0.026 0.000 0.812 8 Y N 1.873 122.175 120.300 0.004 0.000 2.436 8 Y HA 0.375 4.925 4.550 -0.000 0.000 0.343 8 Y C -0.034 175.871 175.900 0.008 0.000 1.008 8 Y CA -0.259 57.847 58.100 0.010 0.000 1.241 8 Y CB 0.637 39.102 38.460 0.009 0.000 1.153 8 Y HN 0.270 nan 8.280 nan 0.000 0.521 9 N N 5.185 123.704 118.700 -0.302 0.000 3.083 9 N HA 0.322 5.062 4.740 -0.000 0.000 0.260 9 N C -0.924 174.459 175.510 -0.212 0.000 1.163 9 N CA -0.156 52.789 53.050 -0.176 0.000 1.060 9 N CB -0.088 38.310 38.487 -0.149 0.000 1.345 9 N HN 0.690 nan 8.380 nan 0.000 0.515 10 A N 2.635 125.445 122.820 -0.016 0.000 2.407 10 A HA 0.456 4.776 4.320 -0.000 0.000 0.248 10 A C -2.023 175.550 177.584 -0.018 0.000 1.082 10 A CA -0.939 51.151 52.037 0.088 0.000 0.785 10 A CB -0.170 19.010 19.000 0.299 0.000 1.020 10 A HN 0.465 nan 8.150 nan 0.000 0.489 11 P HA 0.092 nan 4.420 nan 0.000 0.269 11 P C 0.482 177.583 177.300 -0.331 0.000 1.217 11 P CA 0.497 63.558 63.100 -0.065 0.000 0.783 11 P CB 0.679 32.421 31.700 0.071 0.000 0.898 12 S N -1.840 113.685 115.700 -0.291 0.000 2.820 12 S HA 0.100 4.570 4.470 -0.000 0.000 0.265 12 S C 0.287 174.857 174.600 -0.049 0.000 1.043 12 S CA -0.412 57.531 58.200 -0.428 0.000 1.245 12 S CB -0.353 62.728 63.200 -0.200 0.000 1.187 12 S HN 0.463 nan 8.310 nan 0.000 0.673 13 E N 1.627 121.877 120.200 0.084 0.000 2.360 13 E HA 0.352 4.702 4.350 -0.000 0.000 0.269 13 E C -1.000 175.716 176.600 0.195 0.000 1.022 13 E CA -0.277 56.193 56.400 0.115 0.000 0.887 13 E CB 0.529 30.265 29.700 0.059 0.000 0.990 13 E HN 0.453 nan 8.360 nan 0.000 0.426 14 I N 5.719 126.327 120.570 0.063 0.000 2.355 14 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 14 I C -0.399 175.597 176.117 -0.202 0.000 0.999 14 I CA -0.443 60.801 61.300 -0.093 0.000 1.163 14 I CB 0.861 38.808 38.000 -0.088 0.000 1.316 14 I HN 0.449 nan 8.210 nan 0.000 0.454 15 K N 4.608 124.833 120.400 -0.293 0.000 2.568 15 K HA 0.438 4.758 4.320 -0.000 0.000 0.273 15 K C -1.646 174.741 176.600 -0.355 0.000 0.951 15 K CA -1.002 55.117 56.287 -0.280 0.000 0.854 15 K CB 1.247 33.687 32.500 -0.099 0.000 1.424 15 K HN 0.138 nan 8.250 nan 0.000 0.427 16 Y N 1.837 122.034 120.300 -0.171 0.000 2.480 16 Y HA 0.252 4.802 4.550 -0.000 0.000 0.338 16 Y C 0.770 176.634 175.900 -0.060 0.000 1.220 16 Y CA -0.147 57.884 58.100 -0.114 0.000 1.430 16 Y CB 0.558 38.962 38.460 -0.093 0.000 1.311 16 Y HN 0.493 nan 8.280 nan 0.000 0.575 17 I N -0.980 119.668 120.570 0.131 0.000 2.689 17 I HA 0.475 4.645 4.170 -0.000 0.000 0.299 17 I C -1.118 175.037 176.117 0.063 0.000 1.059 17 I CA -1.269 60.068 61.300 0.062 0.000 1.055 17 I CB 2.173 40.182 38.000 0.016 0.000 1.243 17 I HN 0.337 nan 8.210 nan 0.000 0.425 18 D N 4.962 125.378 120.400 0.028 0.000 2.422 18 D HA 0.275 4.915 4.640 -0.000 0.000 0.227 18 D C -0.635 175.651 176.300 -0.023 0.000 1.190 18 D CA -0.065 53.944 54.000 0.015 0.000 0.905 18 D CB 0.924 41.728 40.800 0.006 0.000 1.034 18 D HN 0.381 nan 8.370 nan 0.000 0.507 19 V N 5.391 125.286 119.914 -0.031 0.000 2.368 19 V HA 0.076 4.196 4.120 -0.000 0.000 0.266 19 V C 1.579 177.562 176.094 -0.186 0.000 1.045 19 V CA -0.362 61.843 62.300 -0.157 0.000 0.899 19 V CB 1.009 32.695 31.823 -0.228 0.000 1.006 19 V HN 0.548 nan 8.190 nan 0.000 0.470 20 V N 2.230 122.021 119.914 -0.204 0.000 2.949 20 V HA 0.308 4.428 4.120 -0.000 0.000 0.245 20 V C 0.512 176.453 176.094 -0.255 0.000 1.086 20 V CA 1.002 63.222 62.300 -0.133 0.000 1.097 20 V CB -0.542 31.240 31.823 -0.069 0.000 0.762 20 V HN 0.948 nan 8.190 nan 0.000 0.470 21 N N -1.144 117.314 118.700 -0.404 0.000 2.598 21 N HA 0.290 5.030 4.740 -0.000 0.000 0.263 21 N C 0.249 175.474 175.510 -0.475 0.000 1.254 21 N CA 0.105 52.879 53.050 -0.460 0.000 0.863 21 N CB 1.213 39.643 38.487 -0.095 0.000 1.586 21 N HN 0.045 nan 8.380 nan 0.000 0.491 22 T N -3.017 111.221 114.554 -0.527 0.000 3.055 22 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 22 T C 0.873 175.424 174.700 -0.250 0.000 1.111 22 T CA 0.803 62.653 62.100 -0.416 0.000 1.118 22 T CB -0.652 67.968 68.868 -0.412 0.000 0.909 22 T HN 0.519 nan 8.240 nan 0.000 0.501 23 Y N 2.194 122.440 120.300 -0.090 0.000 2.200 23 Y HA 0.011 4.561 4.550 -0.000 0.000 0.290 23 Y C 2.309 178.165 175.900 -0.074 0.000 1.137 23 Y CA 1.055 59.133 58.100 -0.036 0.000 1.163 23 Y CB -0.396 38.052 38.460 -0.021 0.000 0.988 23 Y HN 0.200 nan 8.280 nan 0.000 0.518 24 D N 0.002 120.432 120.400 0.051 0.000 2.309 24 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 24 D C 1.972 178.222 176.300 -0.084 0.000 0.968 24 D CA 0.843 54.828 54.000 -0.026 0.000 0.882 24 D CB -0.229 40.545 40.800 -0.043 0.000 0.918 24 D HN 0.358 nan 8.370 nan 0.000 0.503 25 L N 0.389 121.553 121.223 -0.099 0.000 2.141 25 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 25 L C 2.409 179.093 176.870 -0.310 0.000 1.094 25 L CA 0.860 55.637 54.840 -0.105 0.000 0.763 25 L CB -0.248 41.820 42.059 0.016 0.000 0.908 25 L HN 0.004 nan 8.230 nan 0.000 0.437 26 E N 0.645 120.559 120.200 -0.477 0.000 2.031 26 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 26 E C 2.092 178.471 176.600 -0.368 0.000 0.994 26 E CA 1.609 57.476 56.400 -0.889 0.000 0.800 26 E CB 0.037 29.452 29.700 -0.474 0.000 0.752 26 E HN 0.449 nan 8.360 nan 0.000 0.447 27 E N 0.270 120.350 120.200 -0.199 0.000 2.051 27 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 27 E C 1.969 178.449 176.600 -0.200 0.000 0.991 27 E CA 1.572 57.874 56.400 -0.163 0.000 0.799 27 E CB 0.011 29.655 29.700 -0.093 0.000 0.748 27 E HN 0.316 nan 8.360 nan 0.000 0.449 28 E N 0.178 120.284 120.200 -0.157 0.000 2.058 28 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 28 E C 2.062 178.584 176.600 -0.130 0.000 0.997 28 E CA 1.109 57.435 56.400 -0.123 0.000 0.801 28 E CB -0.222 29.428 29.700 -0.084 0.000 0.746 28 E HN 0.389 nan 8.360 nan 0.000 0.450 29 A N 1.347 124.086 122.820 -0.136 0.000 1.978 29 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 29 A C 2.296 179.774 177.584 -0.176 0.000 1.170 29 A CA 1.861 53.876 52.037 -0.036 0.000 0.636 29 A CB -0.684 18.386 19.000 0.116 0.000 0.810 29 A HN 0.344 nan 8.150 nan 0.000 0.448 30 S N -0.523 114.841 115.700 -0.560 0.000 2.442 30 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 30 S C 1.643 175.944 174.600 -0.498 0.000 1.007 30 S CA 1.537 59.057 58.200 -1.134 0.000 0.965 30 S CB -0.200 62.230 63.200 -1.283 0.000 0.773 30 S HN 0.435 nan 8.310 nan 0.000 0.504 31 K N 1.035 121.264 120.400 -0.285 0.000 2.296 31 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 31 K C 1.866 178.403 176.600 -0.105 0.000 1.048 31 K CA 0.997 57.186 56.287 -0.163 0.000 0.966 31 K CB -0.018 32.409 32.500 -0.121 0.000 0.754 31 K HN 0.579 nan 8.250 nan 0.000 0.466 32 V N -4.118 115.749 119.914 -0.079 0.000 3.612 32 V HA 0.282 4.402 4.120 -0.000 0.000 0.268 32 V C 0.460 176.557 176.094 0.005 0.000 1.365 32 V CA -0.510 61.775 62.300 -0.025 0.000 1.044 32 V CB 0.451 32.279 31.823 0.009 0.000 0.820 32 V HN -0.233 nan 8.190 nan 0.000 0.444 33 V N 2.910 122.846 119.914 0.038 0.000 2.465 33 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 33 V C -2.191 173.943 176.094 0.067 0.000 1.045 33 V CA -1.753 60.620 62.300 0.121 0.000 0.938 33 V CB 0.797 32.812 31.823 0.321 0.000 0.986 33 V HN 0.307 nan 8.190 nan 0.000 0.467 34 P HA -0.043 nan 4.420 nan 0.000 0.263 34 P C 0.753 178.148 177.300 0.159 0.000 1.175 34 P CA 0.461 63.534 63.100 -0.045 0.000 0.761 34 P CB 0.346 31.810 31.700 -0.393 0.000 0.794 35 H N 3.198 122.311 119.070 0.073 0.000 2.321 35 H HA -0.214 4.342 4.556 -0.000 0.000 0.295 35 H C 2.064 177.532 175.328 0.233 0.000 1.102 35 H CA 2.771 58.903 56.048 0.141 0.000 1.266 35 H CB -0.622 29.185 29.762 0.075 0.000 1.363 35 H HN 0.554 nan 8.280 nan 0.000 0.492 36 G N -1.039 107.903 108.800 0.237 0.000 2.421 36 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 36 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 36 G C 1.979 177.011 174.900 0.221 0.000 1.171 36 G CA 0.634 45.853 45.100 0.198 0.000 0.775 36 G HN 0.611 nan 8.290 nan 0.000 0.543 37 G N 0.357 109.363 108.800 0.343 0.000 2.418 37 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 37 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 37 G C 1.630 176.734 174.900 0.339 0.000 1.158 37 G CA 0.919 46.242 45.100 0.370 0.000 0.771 37 G HN 0.351 nan 8.290 nan 0.000 0.545 38 F N 1.990 122.044 119.950 0.174 0.000 2.095 38 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 38 F C 2.448 178.299 175.800 0.086 0.000 1.104 38 F CA 2.067 60.147 58.000 0.133 0.000 1.232 38 F CB -0.473 38.562 39.000 0.059 0.000 0.987 38 F HN 0.192 nan 8.300 nan 0.000 0.475 39 N N -1.368 117.348 118.700 0.027 0.000 2.149 39 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 39 N C 1.804 177.285 175.510 -0.049 0.000 1.019 39 N CA 1.337 54.342 53.050 -0.074 0.000 0.857 39 N CB -0.528 37.919 38.487 -0.066 0.000 0.997 39 N HN 0.424 nan 8.380 nan 0.000 0.426 40 Y N 1.892 122.153 120.300 -0.066 0.000 2.128 40 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 40 Y C 1.950 177.802 175.900 -0.081 0.000 1.154 40 Y CA 1.414 59.485 58.100 -0.047 0.000 1.149 40 Y CB -0.321 38.131 38.460 -0.013 0.000 0.976 40 Y HN 0.000 nan 8.280 nan 0.000 0.505 41 I N 0.158 120.631 120.570 -0.161 0.000 2.142 41 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 41 I C 2.586 178.521 176.117 -0.303 0.000 1.078 41 I CA 1.516 62.649 61.300 -0.277 0.000 1.343 41 I CB -0.716 37.204 38.000 -0.133 0.000 1.046 41 I HN 0.331 nan 8.210 nan 0.000 0.405 42 A N 0.519 123.132 122.820 -0.345 0.000 2.072 42 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 42 A C 1.542 179.036 177.584 -0.150 0.000 1.156 42 A CA 0.771 52.661 52.037 -0.245 0.000 0.701 42 A CB -0.943 17.712 19.000 -0.573 0.000 0.816 42 A HN 0.393 nan 8.150 nan 0.000 0.458 43 G N -1.586 107.117 108.800 -0.161 0.000 2.616 43 G HA2 0.573 4.533 3.960 -0.000 0.000 0.268 43 G HA3 0.573 4.533 3.960 -0.000 0.000 0.268 43 G C -0.173 174.691 174.900 -0.060 0.000 1.213 43 G CA 0.310 45.363 45.100 -0.079 0.000 0.926 43 G HN 1.121 nan 8.290 nan 0.000 0.523 44 A N -0.921 121.893 122.820 -0.010 0.000 2.515 44 A HA 0.764 5.083 4.320 -0.000 0.000 0.299 44 A C -0.007 177.608 177.584 0.052 0.000 1.179 44 A CA -0.444 51.607 52.037 0.023 0.000 0.656 44 A CB 0.507 19.538 19.000 0.052 0.000 1.306 44 A HN 0.969 nan 8.150 nan 0.000 0.459 45 S N -0.230 115.530 115.700 0.101 0.000 2.593 45 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 45 S C 1.117 175.725 174.600 0.014 0.000 1.334 45 S CA 0.787 59.041 58.200 0.091 0.000 1.015 45 S CB 0.664 63.970 63.200 0.177 0.000 0.912 45 S HN 2.475 nan 8.310 nan 0.000 0.541 46 G N 2.488 111.143 108.800 -0.241 0.000 2.574 46 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.286 46 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.286 46 G C -0.048 174.676 174.900 -0.293 0.000 1.212 46 G CA 0.488 45.190 45.100 -0.663 0.000 0.979 46 G HN 0.880 nan 8.290 nan 0.000 0.557 47 D N 1.066 121.332 120.400 -0.224 0.000 2.395 47 D HA 0.270 4.910 4.640 -0.000 0.000 0.226 47 D C 0.862 177.263 176.300 0.168 0.000 1.146 47 D CA 0.753 54.769 54.000 0.028 0.000 0.830 47 D CB -0.364 40.481 40.800 0.074 0.000 0.958 47 D HN 0.946 nan 8.370 nan 0.000 0.501 48 E N -2.103 118.223 120.200 0.211 0.000 3.286 48 E HA -0.275 4.075 4.350 -0.000 0.000 0.292 48 E C 0.238 177.012 176.600 0.289 0.000 0.928 48 E CA 0.635 57.169 56.400 0.224 0.000 0.982 48 E CB -2.190 27.582 29.700 0.120 0.000 1.500 48 E HN 0.592 nan 8.360 nan 0.000 0.441 49 W N 1.253 122.725 121.300 0.287 0.000 2.363 49 W HA -0.154 4.506 4.660 -0.000 0.000 0.296 49 W C 2.290 178.850 176.519 0.068 0.000 1.212 49 W CA 2.139 59.584 57.345 0.165 0.000 1.260 49 W CB -0.077 29.487 29.460 0.174 0.000 1.131 49 W HN 0.020 nan 8.180 nan 0.000 0.530 50 T N 0.279 115.040 114.554 0.346 0.000 2.951 50 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 50 T C 1.694 176.380 174.700 -0.023 0.000 1.073 50 T CA 1.541 63.704 62.100 0.105 0.000 1.134 50 T CB -0.244 68.721 68.868 0.162 0.000 0.884 50 T HN 0.165 nan 8.240 nan 0.000 0.479 51 K N 1.049 121.471 120.400 0.036 0.000 2.097 51 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 51 K C 2.481 179.039 176.600 -0.070 0.000 1.050 51 K CA 0.850 57.138 56.287 0.001 0.000 0.938 51 K CB -0.010 32.516 32.500 0.043 0.000 0.718 51 K HN 0.110 nan 8.250 nan 0.000 0.442 52 R N 0.050 120.464 120.500 -0.143 0.000 2.092 52 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 52 R C 2.063 178.141 176.300 -0.370 0.000 1.119 52 R CA 1.236 57.191 56.100 -0.241 0.000 0.970 52 R CB -0.209 29.913 30.300 -0.298 0.000 0.864 52 R HN 0.256 nan 8.270 nan 0.000 0.440 53 A N 1.305 123.811 122.820 -0.525 0.000 1.902 53 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 53 A C 1.725 179.124 177.584 -0.308 0.000 1.181 53 A CA 1.600 53.315 52.037 -0.537 0.000 0.623 53 A CB -0.585 18.011 19.000 -0.673 0.000 0.818 53 A HN 0.383 nan 8.150 nan 0.000 0.443 54 N N 0.224 118.803 118.700 -0.203 0.000 2.094 54 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 54 N C 1.450 176.858 175.510 -0.169 0.000 1.023 54 N CA 1.867 54.829 53.050 -0.147 0.000 0.857 54 N CB -0.510 37.958 38.487 -0.032 0.000 1.013 54 N HN 0.653 nan 8.380 nan 0.000 0.426 55 D N 0.181 120.547 120.400 -0.057 0.000 2.123 55 D HA 0.037 4.677 4.640 -0.000 0.000 0.200 55 D C 1.789 178.104 176.300 0.025 0.000 0.976 55 D CA 0.789 54.852 54.000 0.106 0.000 0.831 55 D CB 0.189 41.072 40.800 0.138 0.000 0.974 55 D HN 0.132 nan 8.370 nan 0.000 0.469 56 R N -0.159 120.243 120.500 -0.163 0.000 2.193 56 R HA 0.160 4.500 4.340 -0.000 0.000 0.213 56 R C 2.168 178.306 176.300 -0.269 0.000 1.055 56 R CA 0.686 56.706 56.100 -0.134 0.000 0.995 56 R CB -0.054 30.107 30.300 -0.231 0.000 0.893 56 R HN 0.113 nan 8.270 nan 0.000 0.459 57 A N 0.564 123.079 122.820 -0.509 0.000 1.978 57 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 57 A C 1.473 178.758 177.584 -0.499 0.000 1.170 57 A CA 0.965 52.481 52.037 -0.869 0.000 0.636 57 A CB -0.800 17.886 19.000 -0.525 0.000 0.810 57 A HN 0.470 nan 8.150 nan 0.000 0.448 58 W N -0.327 120.851 121.300 -0.203 0.000 2.392 58 W HA -0.090 4.570 4.660 -0.000 0.000 0.279 58 W C 1.767 178.284 176.519 -0.003 0.000 1.225 58 W CA 1.040 58.242 57.345 -0.239 0.000 1.233 58 W CB 0.041 29.238 29.460 -0.438 0.000 1.122 58 W HN 0.080 nan 8.180 nan 0.000 0.561 59 K N -0.593 119.951 120.400 0.240 0.000 2.487 59 K HA 0.001 4.321 4.320 -0.000 0.000 0.192 59 K C 1.093 177.941 176.600 0.413 0.000 1.027 59 K CA 0.787 57.254 56.287 0.299 0.000 1.054 59 K CB -0.583 32.109 32.500 0.320 0.000 0.824 59 K HN 0.406 nan 8.250 nan 0.000 0.510 60 H N -0.495 118.745 119.070 0.284 0.000 2.502 60 H HA 0.114 4.670 4.556 -0.000 0.000 0.283 60 H C -0.121 175.356 175.328 0.248 0.000 1.015 60 H CA 0.378 56.564 56.048 0.231 0.000 1.298 60 H CB 0.546 30.395 29.762 0.146 0.000 1.411 60 H HN -0.210 nan 8.280 nan 0.000 0.556 61 K N 1.481 122.151 120.400 0.449 0.000 2.507 61 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 61 K C -1.125 175.675 176.600 0.333 0.000 0.943 61 K CA -0.235 56.282 56.287 0.382 0.000 0.808 61 K CB 2.762 35.531 32.500 0.448 0.000 1.142 61 K HN 0.059 nan 8.250 nan 0.000 0.426 62 L N 3.274 124.662 121.223 0.275 0.000 2.334 62 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 62 L C 0.061 176.941 176.870 0.017 0.000 1.013 62 L CA -1.218 53.700 54.840 0.130 0.000 0.816 62 L CB 1.371 43.462 42.059 0.054 0.000 1.278 62 L HN 0.320 nan 8.230 nan 0.000 0.431 63 L N 2.006 123.223 121.223 -0.010 0.000 2.371 63 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 63 L C -0.879 175.956 176.870 -0.058 0.000 1.124 63 L CA -0.111 54.735 54.840 0.011 0.000 0.816 63 L CB 0.429 42.507 42.059 0.032 0.000 1.129 63 L HN 0.386 nan 8.230 nan 0.000 0.448 64 Y N 3.018 123.364 120.300 0.077 0.000 2.323 64 Y HA 0.325 4.875 4.550 -0.000 0.000 0.331 64 Y C -1.731 174.187 175.900 0.029 0.000 1.092 64 Y CA -2.239 55.892 58.100 0.051 0.000 1.150 64 Y CB 0.849 39.357 38.460 0.079 0.000 1.200 64 Y HN 0.411 nan 8.280 nan 0.000 0.472 65 P HA 0.265 nan 4.420 nan 0.000 0.275 65 P C -0.793 176.570 177.300 0.104 0.000 1.227 65 P CA -0.264 62.898 63.100 0.105 0.000 0.781 65 P CB 1.099 32.837 31.700 0.064 0.000 0.906 66 R N 1.469 122.007 120.500 0.065 0.000 2.740 66 R HA 0.463 4.803 4.340 -0.000 0.000 0.273 66 R C -0.099 176.214 176.300 0.022 0.000 0.998 66 R CA -1.181 54.941 56.100 0.037 0.000 0.900 66 R CB 1.147 31.466 30.300 0.032 0.000 1.223 66 R HN 0.440 nan 8.270 nan 0.000 0.466 67 L N 1.474 122.703 121.223 0.011 0.000 2.483 67 L HA 0.220 4.560 4.340 -0.000 0.000 0.276 67 L C 1.033 177.908 176.870 0.008 0.000 1.213 67 L CA -0.095 54.749 54.840 0.007 0.000 0.843 67 L CB 0.289 42.349 42.059 0.002 0.000 1.107 67 L HN 0.647 nan 8.230 nan 0.000 0.487 68 A N 2.334 125.158 122.820 0.007 0.000 2.304 68 A HA 0.355 4.675 4.320 -0.000 0.000 0.271 68 A C 0.322 177.909 177.584 0.004 0.000 1.091 68 A CA -0.219 51.822 52.037 0.006 0.000 0.812 68 A CB 0.644 19.647 19.000 0.005 0.000 1.056 68 A HN 0.876 nan 8.150 nan 0.000 0.489 69 Q N -0.649 119.154 119.800 0.004 0.000 2.103 69 Q HA 0.180 4.520 4.340 -0.000 0.000 0.219 69 Q C -1.187 174.815 176.000 0.003 0.000 0.784 69 Q CA -0.005 55.800 55.803 0.003 0.000 1.014 69 Q CB 0.847 29.587 28.738 0.003 0.000 1.183 69 Q HN 0.848 nan 8.270 nan 0.000 0.469 70 D N -0.920 119.482 120.400 0.003 0.000 2.596 70 D HA 0.186 4.826 4.640 -0.000 0.000 0.234 70 D C 0.639 176.940 176.300 0.001 0.000 1.181 70 D CA -0.559 53.442 54.000 0.001 0.000 0.856 70 D CB 2.274 43.075 40.800 0.002 0.000 1.498 70 D HN -0.122 nan 8.370 nan 0.000 0.446 71 V N -0.996 118.918 119.914 -0.000 0.000 2.878 71 V HA 0.291 4.411 4.120 -0.000 0.000 0.250 71 V C 0.708 176.801 176.094 -0.002 0.000 1.075 71 V CA 0.521 62.820 62.300 -0.001 0.000 1.096 71 V CB -0.435 31.387 31.823 -0.002 0.000 0.724 71 V HN 0.379 nan 8.190 nan 0.000 0.467 72 E N 1.491 121.690 120.200 -0.002 0.000 2.374 72 E HA 0.565 4.915 4.350 -0.000 0.000 0.260 72 E C 0.373 176.971 176.600 -0.004 0.000 1.101 72 E CA 0.481 56.879 56.400 -0.004 0.000 0.907 72 E CB 1.369 31.066 29.700 -0.005 0.000 1.014 72 E HN 0.562 nan 8.360 nan 0.000 0.427 73 A N 3.052 125.869 122.820 -0.005 0.000 2.406 73 A HA 0.347 4.667 4.320 -0.000 0.000 0.243 73 A C -2.092 175.488 177.584 -0.006 0.000 1.082 73 A CA -0.981 51.053 52.037 -0.005 0.000 0.786 73 A CB -0.519 18.478 19.000 -0.006 0.000 1.029 73 A HN 0.294 nan 8.150 nan 0.000 0.495 74 P HA 0.270 nan 4.420 nan 0.000 0.275 74 P C -1.093 176.202 177.300 -0.008 0.000 1.228 74 P CA -0.017 63.080 63.100 -0.005 0.000 0.786 74 P CB 0.642 32.340 31.700 -0.003 0.000 0.927 75 D N 0.839 121.233 120.400 -0.011 0.000 2.593 75 D HA 0.161 4.801 4.640 -0.000 0.000 0.251 75 D C 0.557 176.844 176.300 -0.022 0.000 1.140 75 D CA -0.426 53.563 54.000 -0.019 0.000 0.855 75 D CB 1.026 41.813 40.800 -0.021 0.000 1.267 75 D HN 0.275 nan 8.370 nan 0.000 0.532 76 T N -0.170 114.367 114.554 -0.029 0.000 3.129 76 T HA 0.098 4.448 4.350 -0.000 0.000 0.251 76 T C 0.914 175.573 174.700 -0.067 0.000 1.117 76 T CA -0.190 61.889 62.100 -0.035 0.000 1.034 76 T CB -0.328 68.528 68.868 -0.019 0.000 0.968 76 T HN 0.294 nan 8.240 nan 0.000 0.526 77 S N 0.731 116.390 115.700 -0.069 0.000 2.572 77 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 77 S C 0.029 174.591 174.600 -0.064 0.000 1.341 77 S CA -0.460 57.690 58.200 -0.084 0.000 1.043 77 S CB 1.184 64.336 63.200 -0.079 0.000 0.887 77 S HN 0.418 nan 8.310 nan 0.000 0.516 78 T N 0.340 114.854 114.554 -0.067 0.000 2.681 78 T HA 0.584 4.934 4.350 -0.000 0.000 0.296 78 T C -2.019 172.667 174.700 -0.023 0.000 1.157 78 T CA -0.669 61.409 62.100 -0.036 0.000 1.025 78 T CB 1.517 70.370 68.868 -0.025 0.000 1.441 78 T HN 0.978 nan 8.240 nan 0.000 0.504 79 E N 0.645 120.850 120.200 0.009 0.000 2.356 79 E HA 0.721 5.071 4.350 -0.000 0.000 0.275 79 E C -1.582 175.072 176.600 0.090 0.000 0.904 79 E CA -0.956 55.467 56.400 0.039 0.000 0.757 79 E CB 2.234 31.945 29.700 0.018 0.000 1.232 79 E HN 0.600 nan 8.360 nan 0.000 0.442 80 I N 3.663 124.326 120.570 0.155 0.000 2.569 80 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 80 I C -0.496 175.805 176.117 0.307 0.000 1.088 80 I CA -0.954 60.485 61.300 0.231 0.000 1.047 80 I CB 1.181 39.347 38.000 0.277 0.000 1.237 80 I HN 0.895 nan 8.210 nan 0.000 0.421 81 L N 7.800 129.179 121.223 0.260 0.000 3.678 81 L HA -0.263 4.077 4.340 -0.000 0.000 0.425 81 L C 1.106 178.103 176.870 0.211 0.000 1.240 81 L CA 0.843 55.822 54.840 0.230 0.000 0.876 81 L CB -1.869 40.374 42.059 0.307 0.000 1.766 81 L HN 1.167 nan 8.230 nan 0.000 0.917 82 G N -1.076 107.820 108.800 0.160 0.000 2.189 82 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.267 82 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.267 82 G C 0.088 175.072 174.900 0.140 0.000 0.975 82 G CA 0.772 45.945 45.100 0.120 0.000 0.644 82 G HN 0.751 nan 8.290 nan 0.000 0.537 83 H N 0.767 119.904 119.070 0.111 0.000 2.517 83 H HA 0.611 5.167 4.556 0.000 0.000 0.317 83 H C 0.418 175.769 175.328 0.039 0.000 1.080 83 H CA -0.509 55.587 56.048 0.081 0.000 1.301 83 H CB 0.587 30.411 29.762 0.102 0.000 1.425 83 H HN 0.208 nan 8.280 nan 0.000 0.471 84 K N 6.161 126.310 120.400 -0.419 0.000 2.297 84 K HA 0.271 4.591 4.320 -0.000 0.000 0.286 84 K C -0.284 176.219 176.600 -0.161 0.000 1.053 84 K CA -0.264 55.884 56.287 -0.232 0.000 0.940 84 K CB 0.677 33.044 32.500 -0.222 0.000 1.019 84 K HN 0.550 nan 8.250 nan 0.000 0.475 85 I N -1.445 119.098 120.570 -0.045 0.000 2.892 85 I HA 0.331 4.501 4.170 -0.000 0.000 0.306 85 I C 0.735 176.777 176.117 -0.124 0.000 1.078 85 I CA -1.082 60.199 61.300 -0.031 0.000 1.032 85 I CB 2.090 40.086 38.000 -0.007 0.000 1.229 85 I HN 0.484 nan 8.210 nan 0.000 0.435 86 K N 2.325 122.609 120.400 -0.194 0.000 2.217 86 K HA 0.297 4.617 4.320 -0.000 0.000 0.202 86 K C 0.409 176.859 176.600 -0.249 0.000 1.051 86 K CA 1.218 57.334 56.287 -0.286 0.000 0.952 86 K CB 0.167 32.302 32.500 -0.608 0.000 0.736 86 K HN 0.858 nan 8.250 nan 0.000 0.453 87 A N 0.538 123.175 122.820 -0.304 0.000 2.609 87 A HA 0.417 4.736 4.320 -0.000 0.000 0.291 87 A C -2.706 174.572 177.584 -0.510 0.000 1.096 87 A CA -1.248 50.538 52.037 -0.418 0.000 0.684 87 A CB 1.426 20.057 19.000 -0.615 0.000 1.282 87 A HN 0.045 nan 8.150 nan 0.000 0.412 88 P HA 0.324 nan 4.420 nan 0.000 0.220 88 P C -1.127 176.135 177.300 -0.062 0.000 1.778 88 P CA 0.390 63.401 63.100 -0.149 0.000 0.912 88 P CB -1.244 30.440 31.700 -0.026 0.000 1.861 89 F N 0.013 119.921 119.950 -0.071 0.000 2.619 89 F HA 0.710 5.237 4.527 0.000 0.000 0.308 89 F C -0.575 175.124 175.800 -0.169 0.000 1.097 89 F CA -2.182 55.722 58.000 -0.160 0.000 0.953 89 F CB 0.904 39.749 39.000 -0.257 0.000 1.287 89 F HN -0.121 nan 8.300 nan 0.000 0.446 90 I N 0.069 120.653 120.570 0.022 0.000 3.206 90 I HA 0.760 4.930 4.170 -0.000 0.000 0.313 90 I C -1.037 175.049 176.117 -0.050 0.000 1.103 90 I CA -1.455 59.791 61.300 -0.090 0.000 0.985 90 I CB 2.138 39.958 38.000 -0.300 0.000 1.240 90 I HN 0.751 nan 8.210 nan 0.000 0.464 91 M N 3.303 122.874 119.600 -0.049 0.000 2.146 91 M HA 0.619 5.099 4.480 -0.000 0.000 0.357 91 M C -0.163 176.186 176.300 0.082 0.000 1.261 91 M CA -0.117 55.179 55.300 -0.006 0.000 1.106 91 M CB 0.809 33.413 32.600 0.007 0.000 1.612 91 M HN 0.788 nan 8.290 nan 0.000 0.470 92 A N 7.322 130.209 122.820 0.113 0.000 2.386 92 A HA 0.627 4.947 4.320 -0.000 0.000 0.248 92 A C -2.387 175.267 177.584 0.115 0.000 1.082 92 A CA -1.182 50.996 52.037 0.235 0.000 0.789 92 A CB -0.683 18.434 19.000 0.195 0.000 1.025 92 A HN 0.703 nan 8.150 nan 0.000 0.490 93 P HA 0.355 nan 4.420 nan 0.000 0.276 93 P C -1.014 176.286 177.300 -0.001 0.000 1.264 93 P CA 0.594 63.678 63.100 -0.026 0.000 0.769 93 P CB 0.405 32.001 31.700 -0.173 0.000 0.840 94 I N 2.489 123.128 120.570 0.115 0.000 2.533 94 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 94 I C 0.382 176.657 176.117 0.264 0.000 1.056 94 I CA -1.169 60.211 61.300 0.134 0.000 1.057 94 I CB 2.352 40.366 38.000 0.024 0.000 1.240 94 I HN 0.297 nan 8.210 nan 0.000 0.423 95 A N 4.794 127.751 122.820 0.229 0.000 2.425 95 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 95 A C 0.916 178.701 177.584 0.334 0.000 1.077 95 A CA 0.452 52.661 52.037 0.287 0.000 0.781 95 A CB 0.217 19.452 19.000 0.391 0.000 1.020 95 A HN 1.702 nan 8.150 nan 0.000 0.494 96 A N 0.990 123.948 122.820 0.229 0.000 2.519 96 A HA -0.179 4.141 4.320 -0.000 0.000 0.297 96 A C 0.659 178.380 177.584 0.228 0.000 1.472 96 A CA 1.233 53.358 52.037 0.147 0.000 0.739 96 A CB -2.725 16.292 19.000 0.027 0.000 1.096 96 A HN 1.084 nan 8.150 nan 0.000 0.414 97 H N -0.452 118.646 119.070 0.046 0.000 2.545 97 H HA 0.008 4.564 4.556 -0.000 0.000 0.282 97 H C 2.222 177.596 175.328 0.077 0.000 1.020 97 H CA 0.580 56.664 56.048 0.060 0.000 1.243 97 H CB 0.250 30.043 29.762 0.052 0.000 1.377 97 H HN 0.756 nan 8.280 nan 0.000 0.581 98 G N 0.716 109.611 108.800 0.159 0.000 2.559 98 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 98 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 98 G C 1.584 176.514 174.900 0.051 0.000 1.126 98 G CA 0.027 45.185 45.100 0.097 0.000 0.778 98 G HN 0.276 nan 8.290 nan 0.000 0.543 99 L N 0.089 121.312 121.223 -0.000 0.000 2.201 99 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 99 L C 3.102 180.149 176.870 0.295 0.000 1.105 99 L CA 0.963 55.797 54.840 -0.010 0.000 0.775 99 L CB -0.113 41.936 42.059 -0.016 0.000 0.913 99 L HN 0.310 nan 8.230 nan 0.000 0.440 100 A N -2.517 120.451 122.820 0.247 0.000 1.973 100 A HA 0.050 4.370 4.320 -0.000 0.000 0.210 100 A C 0.797 178.573 177.584 0.320 0.000 1.200 100 A CA 0.467 52.667 52.037 0.272 0.000 0.707 100 A CB 0.143 19.252 19.000 0.181 0.000 0.862 100 A HN 0.374 nan 8.150 nan 0.000 0.461 101 H N -1.254 117.918 119.070 0.170 0.000 3.085 101 H HA 0.155 4.711 4.556 -0.000 0.000 0.356 101 H C 0.816 176.224 175.328 0.133 0.000 1.178 101 H CA 0.491 56.623 56.048 0.141 0.000 1.214 101 H CB 1.552 31.386 29.762 0.120 0.000 1.881 101 H HN 0.193 nan 8.280 nan 0.000 0.538 102 T N -0.361 114.107 114.554 -0.144 0.000 2.897 102 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 102 T C 1.630 176.404 174.700 0.124 0.000 1.084 102 T CA 1.786 63.879 62.100 -0.012 0.000 1.123 102 T CB -0.475 68.337 68.868 -0.093 0.000 0.865 102 T HN 0.604 nan 8.240 nan 0.000 0.496 103 T N -0.261 114.499 114.554 0.342 0.000 3.100 103 T HA 0.178 4.528 4.350 -0.000 0.000 0.253 103 T C 1.058 175.884 174.700 0.210 0.000 1.118 103 T CA 0.242 62.515 62.100 0.288 0.000 1.058 103 T CB -0.491 68.581 68.868 0.341 0.000 0.953 103 T HN 0.840 nan 8.240 nan 0.000 0.515 104 K N 0.703 121.247 120.400 0.239 0.000 2.102 104 K HA -0.373 3.947 4.320 -0.000 0.000 0.126 104 K C 0.669 177.363 176.600 0.157 0.000 1.412 104 K CA 1.887 58.289 56.287 0.193 0.000 0.569 104 K CB -1.438 31.127 32.500 0.108 0.000 0.531 104 K HN 0.248 nan 8.250 nan 0.000 0.961 105 E N 0.723 120.917 120.200 -0.009 0.000 2.265 105 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 105 E C 2.005 178.578 176.600 -0.045 0.000 0.996 105 E CA 1.572 57.870 56.400 -0.170 0.000 0.832 105 E CB -0.215 29.255 29.700 -0.382 0.000 0.756 105 E HN 0.530 nan 8.360 nan 0.000 0.491 106 A N 0.656 123.469 122.820 -0.013 0.000 1.898 106 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 106 A C 2.409 180.006 177.584 0.021 0.000 1.181 106 A CA 1.639 53.666 52.037 -0.017 0.000 0.620 106 A CB -1.154 17.838 19.000 -0.013 0.000 0.819 106 A HN 0.364 nan 8.150 nan 0.000 0.442 107 G N -0.850 108.005 108.800 0.091 0.000 2.433 107 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 107 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 107 G C 1.599 176.591 174.900 0.152 0.000 1.186 107 G CA 1.705 46.889 45.100 0.140 0.000 0.779 107 G HN 0.419 nan 8.290 nan 0.000 0.543 108 T N 1.804 116.454 114.554 0.160 0.000 2.684 108 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 108 T C 2.800 177.571 174.700 0.119 0.000 1.036 108 T CA 1.695 63.897 62.100 0.170 0.000 1.148 108 T CB -0.455 68.589 68.868 0.293 0.000 0.863 108 T HN 0.389 nan 8.240 nan 0.000 0.436 109 A N 1.697 124.553 122.820 0.060 0.000 1.908 109 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 109 A C 2.262 179.843 177.584 -0.005 0.000 1.181 109 A CA 2.063 54.106 52.037 0.011 0.000 0.627 109 A CB -0.562 18.414 19.000 -0.039 0.000 0.818 109 A HN 0.352 nan 8.150 nan 0.000 0.445 110 R N 0.144 120.615 120.500 -0.048 0.000 2.081 110 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 110 R C 2.148 178.428 176.300 -0.034 0.000 1.131 110 R CA 1.971 57.957 56.100 -0.190 0.000 0.960 110 R CB -0.816 29.216 30.300 -0.446 0.000 0.856 110 R HN 0.389 nan 8.270 nan 0.000 0.436 111 A N -0.292 122.665 122.820 0.229 0.000 1.877 111 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 111 A C 2.334 180.152 177.584 0.390 0.000 1.186 111 A CA 1.772 54.106 52.037 0.495 0.000 0.620 111 A CB -0.761 18.490 19.000 0.418 0.000 0.822 111 A HN 0.190 nan 8.150 nan 0.000 0.443 112 V N 0.966 121.013 119.914 0.222 0.000 2.295 112 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 112 V C 3.041 179.260 176.094 0.208 0.000 1.049 112 V CA 2.428 64.843 62.300 0.191 0.000 1.024 112 V CB -0.911 30.966 31.823 0.091 0.000 0.648 112 V HN 0.824 nan 8.190 nan 0.000 0.447 113 S N -0.455 115.318 115.700 0.122 0.000 2.383 113 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 113 S C 1.831 176.502 174.600 0.119 0.000 1.026 113 S CA 1.200 59.447 58.200 0.079 0.000 0.981 113 S CB -0.403 62.799 63.200 0.003 0.000 0.818 113 S HN 0.613 nan 8.310 nan 0.000 0.472 114 E N 0.580 120.877 120.200 0.161 0.000 2.106 114 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 114 E C 1.691 178.555 176.600 0.439 0.000 0.984 114 E CA 0.876 57.411 56.400 0.226 0.000 0.806 114 E CB -0.394 29.437 29.700 0.219 0.000 0.750 114 E HN 0.701 nan 8.360 nan 0.000 0.458 115 F N 0.727 120.932 119.950 0.424 0.000 2.163 115 F HA 0.034 4.561 4.527 0.000 0.000 0.297 115 F C 1.258 177.144 175.800 0.142 0.000 1.094 115 F CA 1.859 60.042 58.000 0.305 0.000 1.290 115 F CB 0.243 39.278 39.000 0.059 0.000 1.017 115 F HN 0.113 nan 8.300 nan 0.000 0.483 116 G N 0.861 109.733 108.800 0.119 0.000 2.327 116 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.159 116 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.159 116 G C 0.031 174.960 174.900 0.049 0.000 1.056 116 G CA 0.141 45.230 45.100 -0.020 0.000 0.751 116 G HN 0.664 nan 8.290 nan 0.000 0.488 117 T N -1.043 113.612 114.554 0.169 0.000 2.626 117 T HA 0.767 5.117 4.350 -0.000 0.000 0.279 117 T C -0.290 174.379 174.700 -0.052 0.000 0.983 117 T CA -0.563 61.580 62.100 0.071 0.000 1.059 117 T CB 1.152 70.086 68.868 0.109 0.000 1.396 117 T HN 0.502 nan 8.240 nan 0.000 0.519 118 I N 2.243 122.697 120.570 -0.193 0.000 2.359 118 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 118 I C -0.208 175.742 176.117 -0.278 0.000 0.987 118 I CA -0.715 60.358 61.300 -0.380 0.000 1.225 118 I CB 1.643 39.159 38.000 -0.808 0.000 1.366 118 I HN 0.521 nan 8.210 nan 0.000 0.466 119 M N 5.704 125.185 119.600 -0.199 0.000 2.188 119 M HA 0.312 4.792 4.480 -0.000 0.000 0.357 119 M C -0.606 175.657 176.300 -0.061 0.000 1.204 119 M CA 0.327 55.576 55.300 -0.085 0.000 1.095 119 M CB 0.978 33.559 32.600 -0.031 0.000 1.604 119 M HN 0.426 nan 8.290 nan 0.000 0.464 120 S N 5.980 121.684 115.700 0.008 0.000 2.442 120 S HA 0.634 5.104 4.470 -0.000 0.000 0.297 120 S C -0.431 174.164 174.600 -0.009 0.000 1.131 120 S CA -0.597 57.652 58.200 0.081 0.000 1.092 120 S CB 0.333 63.634 63.200 0.169 0.000 0.998 120 S HN 0.682 nan 8.310 nan 0.000 0.478 121 I N 2.508 123.021 120.570 -0.094 0.000 2.330 121 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 121 I C 0.616 176.575 176.117 -0.263 0.000 1.001 121 I CA -0.321 60.832 61.300 -0.244 0.000 1.193 121 I CB 1.615 39.331 38.000 -0.473 0.000 1.345 121 I HN 0.514 nan 8.210 nan 0.000 0.461 122 S N 4.278 119.858 115.700 -0.200 0.000 2.573 122 S HA 0.225 4.695 4.470 -0.000 0.000 0.277 122 S C 1.402 175.868 174.600 -0.224 0.000 1.346 122 S CA 0.185 58.267 58.200 -0.196 0.000 1.034 122 S CB 1.213 64.364 63.200 -0.082 0.000 0.879 122 S HN 0.728 nan 8.310 nan 0.000 0.528 123 A N 3.819 126.457 122.820 -0.303 0.000 1.972 123 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 123 A C 0.606 178.160 177.584 -0.051 0.000 1.169 123 A CA 1.199 53.089 52.037 -0.245 0.000 0.635 123 A CB -0.547 18.222 19.000 -0.384 0.000 0.810 123 A HN 0.853 nan 8.150 nan 0.000 0.446 124 Y N 0.528 120.856 120.300 0.046 0.000 2.897 124 Y HA 0.413 4.963 4.550 -0.000 0.000 0.372 124 Y C 0.982 176.879 175.900 -0.006 0.000 1.034 124 Y CA -1.192 56.931 58.100 0.038 0.000 1.627 124 Y CB -0.742 37.763 38.460 0.075 0.000 1.474 124 Y HN 0.166 nan 8.280 nan 0.000 0.517 125 S N -0.159 115.584 115.700 0.072 0.000 2.565 125 S HA 0.368 4.838 4.470 -0.000 0.000 0.276 125 S C 1.470 176.071 174.600 0.003 0.000 1.326 125 S CA 0.104 58.290 58.200 -0.022 0.000 1.045 125 S CB 1.059 64.193 63.200 -0.110 0.000 0.918 125 S HN 0.694 nan 8.310 nan 0.000 0.505 126 G N 2.650 111.440 108.800 -0.018 0.000 2.777 126 G HA2 0.438 4.398 3.960 -0.000 0.000 0.211 126 G HA3 0.438 4.398 3.960 -0.000 0.000 0.211 126 G C 0.413 175.306 174.900 -0.011 0.000 1.149 126 G CA 0.343 45.437 45.100 -0.010 0.000 0.785 126 G HN 1.027 nan 8.290 nan 0.000 0.536 127 A N 0.522 123.325 122.820 -0.029 0.000 2.279 127 A HA 0.665 4.985 4.320 -0.000 0.000 0.303 127 A C 0.747 178.330 177.584 -0.002 0.000 1.108 127 A CA 0.037 52.062 52.037 -0.020 0.000 0.830 127 A CB 0.409 19.383 19.000 -0.043 0.000 1.106 127 A HN 0.373 nan 8.150 nan 0.000 0.493 128 T N -1.303 113.258 114.554 0.012 0.000 2.828 128 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 128 T C 0.794 175.536 174.700 0.070 0.000 1.019 128 T CA 0.134 62.266 62.100 0.054 0.000 1.031 128 T CB 0.244 69.142 68.868 0.050 0.000 1.001 128 T HN 0.578 nan 8.240 nan 0.000 0.531 129 F N 0.871 120.827 119.950 0.009 0.000 2.161 129 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 129 F C 2.439 178.255 175.800 0.026 0.000 1.089 129 F CA 1.806 59.821 58.000 0.026 0.000 1.282 129 F CB -0.138 38.915 39.000 0.089 0.000 1.010 129 F HN 0.749 nan 8.300 nan 0.000 0.485 130 E N 0.835 120.977 120.200 -0.096 0.000 2.110 130 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 130 E C 1.955 178.430 176.600 -0.209 0.000 0.988 130 E CA 1.914 58.206 56.400 -0.180 0.000 0.804 130 E CB -0.285 29.399 29.700 -0.027 0.000 0.745 130 E HN 0.593 nan 8.360 nan 0.000 0.458 131 E N -0.277 119.841 120.200 -0.135 0.000 2.072 131 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 131 E C 2.221 178.727 176.600 -0.158 0.000 0.985 131 E CA 1.235 57.569 56.400 -0.111 0.000 0.801 131 E CB -0.145 29.521 29.700 -0.056 0.000 0.750 131 E HN 0.364 nan 8.360 nan 0.000 0.452 132 I N 0.538 120.983 120.570 -0.207 0.000 2.202 132 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 132 I C 2.668 178.602 176.117 -0.305 0.000 1.091 132 I CA 0.702 61.870 61.300 -0.219 0.000 1.368 132 I CB -0.327 37.571 38.000 -0.170 0.000 1.058 132 I HN 0.065 nan 8.210 nan 0.000 0.410 133 S N 0.482 115.841 115.700 -0.568 0.000 2.374 133 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 133 S C 1.918 176.363 174.600 -0.258 0.000 1.037 133 S CA 1.758 59.643 58.200 -0.524 0.000 1.024 133 S CB -0.255 62.491 63.200 -0.757 0.000 0.861 133 S HN 0.412 nan 8.310 nan 0.000 0.456 134 E N -0.133 119.937 120.200 -0.218 0.000 2.058 134 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 134 E C 2.295 178.810 176.600 -0.140 0.000 0.997 134 E CA 1.024 57.337 56.400 -0.144 0.000 0.801 134 E CB -0.624 29.007 29.700 -0.116 0.000 0.746 134 E HN 0.660 nan 8.360 nan 0.000 0.450 135 G N 1.166 109.877 108.800 -0.147 0.000 2.418 135 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 135 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 135 G C 1.582 176.399 174.900 -0.138 0.000 1.158 135 G CA 0.462 45.472 45.100 -0.150 0.000 0.771 135 G HN 0.089 nan 8.290 nan 0.000 0.545 136 L N -0.310 120.845 121.223 -0.114 0.000 2.141 136 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 136 L C 1.289 178.120 176.870 -0.065 0.000 1.094 136 L CA 0.333 55.129 54.840 -0.074 0.000 0.763 136 L CB -0.405 41.626 42.059 -0.046 0.000 0.908 136 L HN 0.209 nan 8.230 nan 0.000 0.437 137 N N 0.759 119.411 118.700 -0.079 0.000 2.699 137 N HA -0.231 4.509 4.740 -0.000 0.000 0.256 137 N C 0.911 176.406 175.510 -0.024 0.000 0.993 137 N CA 0.995 54.010 53.050 -0.059 0.000 0.759 137 N CB -0.859 37.584 38.487 -0.074 0.000 0.906 137 N HN 0.661 nan 8.380 nan 0.000 0.541 138 G N -2.320 106.477 108.800 -0.005 0.000 2.195 138 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 138 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 138 G C 0.585 175.505 174.900 0.035 0.000 0.984 138 G CA 0.646 45.761 45.100 0.025 0.000 0.633 138 G HN 0.951 nan 8.290 nan 0.000 0.525 139 G N 0.932 109.742 108.800 0.016 0.000 2.594 139 G HA2 0.547 4.507 3.960 -0.000 0.000 0.243 139 G HA3 0.547 4.507 3.960 -0.000 0.000 0.243 139 G C -1.487 173.401 174.900 -0.020 0.000 1.229 139 G CA -0.154 44.949 45.100 0.004 0.000 0.843 139 G HN 0.312 nan 8.290 nan 0.000 0.578 140 P HA 0.206 nan 4.420 nan 0.000 0.271 140 P C -0.593 176.648 177.300 -0.098 0.000 1.216 140 P CA -0.060 62.939 63.100 -0.168 0.000 0.776 140 P CB 1.006 32.385 31.700 -0.535 0.000 0.881 141 R N 2.205 122.739 120.500 0.056 0.000 2.651 141 R HA 0.475 4.814 4.340 -0.000 0.000 0.278 141 R C -1.806 174.756 176.300 0.437 0.000 1.010 141 R CA -0.531 55.658 56.100 0.149 0.000 0.896 141 R CB 0.556 31.000 30.300 0.241 0.000 1.211 141 R HN 0.316 nan 8.270 nan 0.000 0.456 142 W N 2.093 123.503 121.300 0.182 0.000 2.627 142 W HA 0.529 5.189 4.660 -0.000 0.000 0.339 142 W C -0.752 175.932 176.519 0.275 0.000 1.058 142 W CA -1.385 56.098 57.345 0.229 0.000 1.223 142 W CB 0.918 30.482 29.460 0.173 0.000 1.389 142 W HN 0.368 nan 8.180 nan 0.000 0.541 143 F N 2.315 122.384 119.950 0.197 0.000 2.427 143 F HA 0.229 4.756 4.527 -0.000 0.000 0.346 143 F C 0.664 176.454 175.800 -0.017 0.000 1.120 143 F CA -1.016 57.020 58.000 0.059 0.000 1.033 143 F CB 1.285 40.286 39.000 0.002 0.000 1.126 143 F HN 0.049 nan 8.300 nan 0.000 0.462 144 Q N 6.226 126.016 119.800 -0.017 0.000 2.274 144 Q HA 0.498 4.838 4.340 -0.000 0.000 0.256 144 Q C -0.923 174.926 176.000 -0.252 0.000 0.927 144 Q CA -0.336 55.359 55.803 -0.181 0.000 0.939 144 Q CB 1.336 29.890 28.738 -0.307 0.000 1.201 144 Q HN 0.838 nan 8.270 nan 0.000 0.426 145 I N 0.515 120.916 120.570 -0.282 0.000 2.892 145 I HA 0.532 4.702 4.170 -0.000 0.000 0.306 145 I C -1.347 174.504 176.117 -0.444 0.000 1.078 145 I CA -1.181 59.954 61.300 -0.276 0.000 1.032 145 I CB 1.750 39.702 38.000 -0.080 0.000 1.229 145 I HN 0.373 nan 8.210 nan 0.000 0.435 146 Y N 2.478 122.703 120.300 -0.125 0.000 2.453 146 Y HA 0.542 5.092 4.550 -0.000 0.000 0.326 146 Y C 0.271 176.140 175.900 -0.051 0.000 1.186 146 Y CA -0.905 57.135 58.100 -0.100 0.000 1.200 146 Y CB 1.427 39.823 38.460 -0.108 0.000 1.247 146 Y HN 0.559 nan 8.280 nan 0.000 0.482 147 M N 2.579 122.260 119.600 0.135 0.000 2.194 147 M HA 0.462 4.942 4.480 -0.000 0.000 0.347 147 M C -0.345 175.995 176.300 0.066 0.000 1.439 147 M CA -0.289 55.052 55.300 0.068 0.000 1.131 147 M CB -0.360 32.269 32.600 0.050 0.000 1.733 147 M HN 0.648 nan 8.290 nan 0.000 0.467 148 A N 5.270 128.118 122.820 0.047 0.000 2.371 148 A HA 0.288 4.607 4.320 -0.000 0.000 0.257 148 A C 0.769 178.362 177.584 0.016 0.000 1.089 148 A CA -0.379 51.679 52.037 0.035 0.000 0.794 148 A CB 0.340 19.357 19.000 0.029 0.000 1.029 148 A HN 0.981 nan 8.150 nan 0.000 0.488 149 K N 0.209 120.616 120.400 0.011 0.000 2.283 149 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 149 K C -0.053 176.544 176.600 -0.005 0.000 1.048 149 K CA 1.108 57.396 56.287 0.002 0.000 0.948 149 K CB 0.086 32.586 32.500 0.001 0.000 0.742 149 K HN 0.756 nan 8.250 nan 0.000 0.458 150 D N 0.820 121.217 120.400 -0.005 0.000 2.347 150 D HA -0.028 4.612 4.640 -0.000 0.000 0.235 150 D C 0.298 176.583 176.300 -0.026 0.000 1.149 150 D CA -0.281 53.711 54.000 -0.013 0.000 0.850 150 D CB 1.326 42.121 40.800 -0.008 0.000 1.061 150 D HN -0.032 nan 8.370 nan 0.000 0.487 151 D N 2.581 122.957 120.400 -0.040 0.000 2.133 151 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 151 D C 1.433 177.688 176.300 -0.075 0.000 0.997 151 D CA 1.451 55.409 54.000 -0.070 0.000 0.840 151 D CB 0.342 41.089 40.800 -0.088 0.000 0.947 151 D HN 0.328 nan 8.370 nan 0.000 0.452 152 Q N -0.064 119.704 119.800 -0.054 0.000 2.096 152 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 152 Q C 2.287 178.267 176.000 -0.034 0.000 0.982 152 Q CA 1.277 57.052 55.803 -0.046 0.000 0.850 152 Q CB -0.294 28.426 28.738 -0.031 0.000 0.901 152 Q HN 0.574 nan 8.270 nan 0.000 0.422 153 Q N -0.078 119.709 119.800 -0.022 0.000 2.096 153 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 153 Q C 1.823 177.815 176.000 -0.012 0.000 0.982 153 Q CA 1.246 57.044 55.803 -0.009 0.000 0.850 153 Q CB 0.019 28.760 28.738 0.005 0.000 0.901 153 Q HN 0.377 nan 8.270 nan 0.000 0.422 154 N N 0.375 119.060 118.700 -0.025 0.000 2.084 154 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 154 N C 1.630 177.114 175.510 -0.043 0.000 1.030 154 N CA 1.196 54.228 53.050 -0.031 0.000 0.849 154 N CB -0.209 38.251 38.487 -0.045 0.000 1.012 154 N HN 0.202 nan 8.380 nan 0.000 0.423 155 R N 0.665 121.126 120.500 -0.066 0.000 2.105 155 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 155 R C 1.386 177.662 176.300 -0.040 0.000 1.135 155 R CA 1.278 57.342 56.100 -0.061 0.000 0.967 155 R CB -0.109 30.143 30.300 -0.079 0.000 0.861 155 R HN 0.242 nan 8.270 nan 0.000 0.442 156 D N 0.541 120.921 120.400 -0.033 0.000 2.097 156 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 156 D C 1.815 178.096 176.300 -0.031 0.000 0.984 156 D CA 0.749 54.732 54.000 -0.028 0.000 0.826 156 D CB -0.211 40.579 40.800 -0.016 0.000 0.973 156 D HN 0.029 nan 8.370 nan 0.000 0.460 157 I N 1.070 121.630 120.570 -0.018 0.000 2.208 157 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 157 I C 2.207 178.291 176.117 -0.055 0.000 1.097 157 I CA 1.004 62.298 61.300 -0.009 0.000 1.363 157 I CB -0.629 37.384 38.000 0.021 0.000 1.051 157 I HN 0.032 nan 8.210 nan 0.000 0.413 158 L N -0.191 120.998 121.223 -0.057 0.000 2.093 158 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 158 L C 2.105 178.905 176.870 -0.117 0.000 1.085 158 L CA 1.100 55.891 54.840 -0.082 0.000 0.755 158 L CB -0.654 41.381 42.059 -0.040 0.000 0.904 158 L HN 0.179 nan 8.230 nan 0.000 0.435 159 D N -0.125 120.220 120.400 -0.093 0.000 2.117 159 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 159 D C 1.983 178.192 176.300 -0.151 0.000 0.982 159 D CA 1.156 55.096 54.000 -0.100 0.000 0.828 159 D CB 0.037 40.799 40.800 -0.063 0.000 0.967 159 D HN 0.376 nan 8.370 nan 0.000 0.464 160 E N 0.886 120.993 120.200 -0.155 0.000 2.051 160 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 160 E C 2.005 178.349 176.600 -0.427 0.000 0.991 160 E CA 1.340 57.617 56.400 -0.206 0.000 0.799 160 E CB -0.061 29.571 29.700 -0.113 0.000 0.748 160 E HN 0.131 nan 8.360 nan 0.000 0.449 161 A N 1.383 123.855 122.820 -0.579 0.000 1.873 161 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 161 A C 2.214 179.344 177.584 -0.755 0.000 1.193 161 A CA 2.095 53.422 52.037 -1.184 0.000 0.629 161 A CB -0.681 17.800 19.000 -0.865 0.000 0.826 161 A HN 0.279 nan 8.150 nan 0.000 0.447 162 K N -0.565 119.594 120.400 -0.402 0.000 2.148 162 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 162 K C 2.171 178.649 176.600 -0.204 0.000 1.050 162 K CA 1.337 57.477 56.287 -0.246 0.000 0.942 162 K CB -0.121 32.289 32.500 -0.150 0.000 0.724 162 K HN 0.456 nan 8.250 nan 0.000 0.446 163 S N 1.184 116.754 115.700 -0.218 0.000 2.428 163 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 163 S C 0.740 175.235 174.600 -0.176 0.000 1.014 163 S CA 1.081 59.188 58.200 -0.155 0.000 0.957 163 S CB -0.038 63.084 63.200 -0.129 0.000 0.784 163 S HN 0.330 nan 8.310 nan 0.000 0.499 164 D N 0.534 120.723 120.400 -0.352 0.000 2.336 164 D HA 0.235 4.875 4.640 -0.000 0.000 0.229 164 D C 1.372 177.622 176.300 -0.084 0.000 1.061 164 D CA 0.552 54.286 54.000 -0.442 0.000 0.875 164 D CB -0.172 39.984 40.800 -1.072 0.000 0.904 164 D HN 0.438 nan 8.370 nan 0.000 0.525 165 G N 0.242 108.992 108.800 -0.084 0.000 2.143 165 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 165 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 165 G C 0.586 175.523 174.900 0.061 0.000 0.981 165 G CA 0.098 45.219 45.100 0.034 0.000 0.665 165 G HN 0.602 nan 8.290 nan 0.000 0.528 166 A N 0.102 122.888 122.820 -0.057 0.000 2.531 166 A HA 0.588 4.908 4.320 -0.000 0.000 0.236 166 A C 1.524 179.163 177.584 0.092 0.000 1.062 166 A CA 1.641 53.716 52.037 0.064 0.000 0.760 166 A CB 0.239 19.119 19.000 -0.201 0.000 0.995 166 A HN 1.520 nan 8.150 nan 0.000 0.501 167 T N -1.278 113.424 114.554 0.246 0.000 3.044 167 T HA 0.586 4.936 4.350 -0.000 0.000 0.260 167 T C 0.275 174.998 174.700 0.039 0.000 1.019 167 T CA 0.526 62.739 62.100 0.187 0.000 0.921 167 T CB -0.071 68.968 68.868 0.285 0.000 1.053 167 T HN 1.789 nan 8.240 nan 0.000 0.533 168 A N 0.942 123.709 122.820 -0.088 0.000 2.612 168 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 168 A C -1.795 175.718 177.584 -0.118 0.000 1.075 168 A CA -0.891 50.940 52.037 -0.343 0.000 0.680 168 A CB 1.068 19.452 19.000 -1.027 0.000 1.279 168 A HN 0.193 nan 8.150 nan 0.000 0.411 169 I N 1.219 121.746 120.570 -0.072 0.000 2.404 169 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 169 I C -0.580 175.574 176.117 0.062 0.000 0.992 169 I CA -0.602 60.711 61.300 0.021 0.000 1.149 169 I CB 1.256 39.248 38.000 -0.013 0.000 1.315 169 I HN 0.511 nan 8.210 nan 0.000 0.446 170 I N 6.500 127.100 120.570 0.051 0.000 2.330 170 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 170 I C -0.302 175.747 176.117 -0.112 0.000 1.025 170 I CA -0.694 60.600 61.300 -0.011 0.000 1.197 170 I CB 1.363 39.256 38.000 -0.179 0.000 1.358 170 I HN 0.270 nan 8.210 nan 0.000 0.467 171 L N 7.113 128.298 121.223 -0.062 0.000 2.268 171 L HA 0.353 4.693 4.340 -0.000 0.000 0.289 171 L C 0.183 176.985 176.870 -0.114 0.000 1.064 171 L CA 0.503 55.291 54.840 -0.088 0.000 0.824 171 L CB 0.688 42.732 42.059 -0.025 0.000 1.202 171 L HN 0.474 nan 8.230 nan 0.000 0.433 172 T N 5.133 119.556 114.554 -0.219 0.000 2.761 172 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 172 T C 1.300 175.991 174.700 -0.015 0.000 0.934 172 T CA 0.291 62.280 62.100 -0.185 0.000 1.091 172 T CB 1.396 70.012 68.868 -0.420 0.000 0.896 172 T HN 0.762 nan 8.240 nan 0.000 0.515 173 A N 3.548 126.405 122.820 0.062 0.000 2.119 173 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 173 A C 0.757 178.402 177.584 0.101 0.000 1.153 173 A CA 0.716 52.807 52.037 0.091 0.000 0.692 173 A CB 0.112 19.176 19.000 0.107 0.000 0.799 173 A HN 0.743 nan 8.150 nan 0.000 0.458 174 D N -0.035 120.423 120.400 0.097 0.000 2.481 174 D HA 0.375 5.015 4.640 -0.000 0.000 0.244 174 D C -0.663 175.652 176.300 0.026 0.000 1.057 174 D CA -0.081 53.954 54.000 0.058 0.000 0.848 174 D CB 1.849 42.696 40.800 0.078 0.000 1.388 174 D HN 0.224 nan 8.370 nan 0.000 0.475 175 S N 0.209 115.890 115.700 -0.031 0.000 2.525 175 S HA 0.409 4.879 4.470 -0.000 0.000 0.278 175 S C 0.574 175.098 174.600 -0.126 0.000 1.234 175 S CA -0.319 57.776 58.200 -0.175 0.000 1.058 175 S CB 1.803 64.903 63.200 -0.165 0.000 0.983 175 S HN 0.387 nan 8.310 nan 0.000 0.495 176 T N 2.093 116.554 114.554 -0.154 0.000 3.111 176 T HA 0.293 4.643 4.350 -0.000 0.000 0.236 176 T C 0.520 175.198 174.700 -0.037 0.000 0.984 176 T CA 0.541 62.616 62.100 -0.041 0.000 1.195 176 T CB -0.636 68.253 68.868 0.035 0.000 0.929 176 T HN 0.890 nan 8.240 nan 0.000 0.431 218 S N 1.278 116.980 115.700 0.003 0.000 2.593 218 S HA 0.508 4.978 4.470 -0.000 0.000 0.297 218 S C -0.366 174.228 174.600 -0.009 0.000 1.112 218 S CA -0.638 57.566 58.200 0.006 0.000 1.043 218 S CB 1.338 64.523 63.200 -0.026 0.000 1.054 218 S HN 0.394 nan 8.310 nan 0.000 0.516 219 K N 1.667 122.074 120.400 0.011 0.000 2.326 219 K HA 0.091 4.411 4.320 -0.000 0.000 0.275 219 K C 0.809 177.408 176.600 -0.002 0.000 1.018 219 K CA -0.216 56.076 56.287 0.007 0.000 0.962 219 K CB 0.396 32.908 32.500 0.020 0.000 0.953 219 K HN 0.497 nan 8.250 nan 0.000 0.475 220 Q N 1.610 121.406 119.800 -0.006 0.000 2.119 220 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 220 Q C -0.296 175.710 176.000 0.011 0.000 0.972 220 Q CA 1.662 57.459 55.803 -0.010 0.000 0.847 220 Q CB 0.249 28.984 28.738 -0.006 0.000 0.903 220 Q HN 0.326 nan 8.270 nan 0.000 0.433 221 K N -0.522 119.891 120.400 0.021 0.000 2.523 221 K HA 0.401 4.721 4.320 -0.000 0.000 0.257 221 K C -1.277 175.343 176.600 0.034 0.000 0.932 221 K CA -0.629 55.679 56.287 0.034 0.000 0.812 221 K CB 1.193 33.711 32.500 0.029 0.000 1.326 221 K HN 0.178 nan 8.250 nan 0.000 0.433 222 I N -0.069 120.525 120.570 0.042 0.000 2.664 222 I HA 0.679 4.849 4.170 -0.000 0.000 0.308 222 I C -0.181 175.953 176.117 0.028 0.000 0.984 222 I CA -0.507 60.814 61.300 0.035 0.000 1.213 222 I CB 1.927 39.951 38.000 0.040 0.000 1.379 222 I HN 0.646 nan 8.210 nan 0.000 0.501 223 S N 2.054 117.767 115.700 0.023 0.000 2.689 223 S HA 0.616 5.085 4.470 -0.000 0.000 0.306 223 S C -2.156 172.455 174.600 0.018 0.000 1.104 223 S CA -1.386 56.825 58.200 0.018 0.000 0.973 223 S CB 1.628 64.835 63.200 0.013 0.000 1.121 223 S HN 0.535 nan 8.310 nan 0.000 0.523 224 P HA -0.098 nan 4.420 nan 0.000 0.216 224 P C 1.560 178.869 177.300 0.014 0.000 1.150 224 P CA 1.150 64.258 63.100 0.015 0.000 0.843 224 P CB 0.029 31.736 31.700 0.012 0.000 0.787 225 R N -0.238 120.270 120.500 0.014 0.000 2.081 225 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 225 R C 1.723 178.035 176.300 0.019 0.000 1.131 225 R CA 1.803 57.912 56.100 0.015 0.000 0.960 225 R CB -0.612 29.696 30.300 0.013 0.000 0.856 225 R HN 0.116 nan 8.270 nan 0.000 0.436 226 D N 0.398 120.809 120.400 0.018 0.000 2.097 226 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 226 D C 1.925 178.238 176.300 0.021 0.000 0.989 226 D CA 1.423 55.435 54.000 0.019 0.000 0.827 226 D CB -0.200 40.611 40.800 0.019 0.000 0.966 226 D HN 0.329 nan 8.370 nan 0.000 0.456 227 I N 1.058 121.640 120.570 0.019 0.000 2.208 227 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 227 I C 2.525 178.651 176.117 0.015 0.000 1.097 227 I CA 1.162 62.471 61.300 0.015 0.000 1.363 227 I CB -0.253 37.755 38.000 0.014 0.000 1.051 227 I HN 0.028 nan 8.210 nan 0.000 0.413 228 E N 1.050 121.260 120.200 0.018 0.000 2.077 228 E HA -0.293 4.056 4.350 -0.000 0.000 0.193 228 E C 2.152 178.781 176.600 0.047 0.000 0.989 228 E CA 1.395 57.806 56.400 0.019 0.000 0.800 228 E CB -0.032 29.678 29.700 0.016 0.000 0.746 228 E HN 0.481 nan 8.360 nan 0.000 0.452 229 E N 0.209 120.450 120.200 0.068 0.000 2.051 229 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 229 E C 2.112 178.819 176.600 0.179 0.000 0.991 229 E CA 1.108 57.589 56.400 0.136 0.000 0.799 229 E CB 0.018 29.755 29.700 0.062 0.000 0.748 229 E HN 0.272 nan 8.360 nan 0.000 0.449 230 I N 1.445 122.063 120.570 0.079 0.000 2.179 230 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 230 I C 2.681 178.827 176.117 0.049 0.000 1.088 230 I CA 1.331 62.666 61.300 0.058 0.000 1.357 230 I CB -1.686 36.325 38.000 0.018 0.000 1.051 230 I HN 0.154 nan 8.210 nan 0.000 0.409 231 A N 0.958 123.788 122.820 0.017 0.000 1.940 231 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 231 A C 2.470 180.033 177.584 -0.035 0.000 1.176 231 A CA 1.930 53.954 52.037 -0.021 0.000 0.631 231 A CB -1.323 17.655 19.000 -0.036 0.000 0.814 231 A HN 0.458 nan 8.150 nan 0.000 0.446 232 G N -1.990 106.793 108.800 -0.028 0.000 2.443 232 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 232 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 232 G C 1.147 175.858 174.900 -0.315 0.000 1.131 232 G CA 1.203 46.202 45.100 -0.167 0.000 0.775 232 G HN 0.734 nan 8.290 nan 0.000 0.547 233 H N -0.921 118.129 119.070 -0.034 0.000 2.755 233 H HA 0.188 4.744 4.556 -0.000 0.000 0.273 233 H C 2.390 177.692 175.328 -0.044 0.000 1.055 233 H CA 0.497 56.524 56.048 -0.035 0.000 1.191 233 H CB 0.847 30.591 29.762 -0.030 0.000 1.536 233 H HN 0.411 nan 8.280 nan 0.000 0.529 234 S N -0.796 114.924 115.700 0.034 0.000 2.425 234 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 234 S C 2.094 176.672 174.600 -0.037 0.000 1.024 234 S CA 0.566 58.762 58.200 -0.007 0.000 0.951 234 S CB -0.128 63.056 63.200 -0.027 0.000 0.796 234 S HN 0.513 nan 8.310 nan 0.000 0.498 235 G N 0.910 109.683 108.800 -0.045 0.000 2.168 235 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 235 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 235 G C -0.136 174.731 174.900 -0.056 0.000 0.977 235 G CA 0.785 45.855 45.100 -0.051 0.000 0.659 235 G HN 0.599 nan 8.290 nan 0.000 0.533 236 L N 0.158 121.342 121.223 -0.066 0.000 2.424 236 L HA 0.521 4.861 4.340 -0.000 0.000 0.258 236 L C -2.177 174.630 176.870 -0.106 0.000 0.995 236 L CA -2.596 52.197 54.840 -0.078 0.000 0.821 236 L CB 2.582 44.592 42.059 -0.081 0.000 1.383 236 L HN -0.168 nan 8.230 nan 0.000 0.410 237 P HA 0.067 nan 4.420 nan 0.000 0.268 237 P C -0.923 176.233 177.300 -0.240 0.000 1.204 237 P CA -0.052 62.918 63.100 -0.215 0.000 0.768 237 P CB 0.883 32.420 31.700 -0.271 0.000 0.842 238 V N 4.852 124.625 119.914 -0.236 0.000 2.384 238 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 238 V C 0.107 176.071 176.094 -0.217 0.000 1.020 238 V CA -0.432 61.778 62.300 -0.151 0.000 0.850 238 V CB 0.473 32.248 31.823 -0.080 0.000 0.987 238 V HN 0.336 nan 8.190 nan 0.000 0.436 239 F N 3.446 123.351 119.950 -0.075 0.000 2.394 239 F HA 0.466 4.993 4.527 -0.000 0.000 0.340 239 F C 0.369 176.187 175.800 0.031 0.000 1.105 239 F CA -0.408 57.609 58.000 0.028 0.000 1.124 239 F CB 1.599 40.699 39.000 0.168 0.000 1.145 239 F HN 0.176 nan 8.300 nan 0.000 0.505 240 V N 4.242 124.290 119.914 0.224 0.000 2.364 240 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 240 V C -0.113 176.093 176.094 0.186 0.000 1.036 240 V CA -0.927 61.460 62.300 0.145 0.000 0.880 240 V CB 1.133 33.013 31.823 0.095 0.000 0.991 240 V HN 0.619 nan 8.190 nan 0.000 0.460 241 K N 3.450 123.891 120.400 0.068 0.000 2.206 241 K HA 0.659 4.979 4.320 -0.000 0.000 0.264 241 K C 0.713 177.353 176.600 0.066 0.000 0.967 241 K CA 0.342 56.615 56.287 -0.022 0.000 0.844 241 K CB 1.330 33.546 32.500 -0.473 0.000 1.099 241 K HN 0.881 nan 8.250 nan 0.000 0.441 242 G N 3.857 112.668 108.800 0.019 0.000 2.175 242 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.182 242 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.182 242 G C -0.159 174.748 174.900 0.012 0.000 1.003 242 G CA -0.457 44.595 45.100 -0.081 0.000 0.666 242 G HN 0.476 nan 8.290 nan 0.000 0.506 243 I N 1.211 121.826 120.570 0.076 0.000 2.533 243 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 243 I C 0.996 177.165 176.117 0.088 0.000 1.109 243 I CA 0.638 61.998 61.300 0.100 0.000 1.412 243 I CB 1.235 39.315 38.000 0.133 0.000 1.396 243 I HN 0.178 nan 8.210 nan 0.000 0.543 244 Q N 4.251 124.109 119.800 0.097 0.000 2.113 244 Q HA 0.143 4.483 4.340 -0.000 0.000 0.225 244 Q C -0.077 175.989 176.000 0.111 0.000 0.786 244 Q CA 0.085 55.941 55.803 0.090 0.000 0.989 244 Q CB 1.265 30.045 28.738 0.070 0.000 1.174 244 Q HN 0.596 nan 8.270 nan 0.000 0.470 245 H N 1.469 120.561 119.070 0.037 0.000 2.589 245 H HA 0.221 4.777 4.556 -0.000 0.000 0.351 245 H C -2.011 173.335 175.328 0.031 0.000 1.074 245 H CA -1.733 54.331 56.048 0.028 0.000 1.203 245 H CB 2.563 32.340 29.762 0.024 0.000 1.558 245 H HN -0.232 nan 8.280 nan 0.000 0.522 246 P HA -0.145 nan 4.420 nan 0.000 0.218 246 P C 1.131 178.511 177.300 0.133 0.000 1.149 246 P CA 0.996 64.092 63.100 -0.007 0.000 0.817 246 P CB 0.645 32.285 31.700 -0.100 0.000 0.785 247 E N 0.193 120.596 120.200 0.339 0.000 2.150 247 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 247 E C 1.627 178.320 176.600 0.154 0.000 0.985 247 E CA 1.216 57.759 56.400 0.238 0.000 0.814 247 E CB -0.727 29.121 29.700 0.246 0.000 0.752 247 E HN 0.066 nan 8.360 nan 0.000 0.466 248 D N -0.370 120.139 120.400 0.182 0.000 2.144 248 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 248 D C 1.727 178.081 176.300 0.091 0.000 0.978 248 D CA 1.378 55.439 54.000 0.102 0.000 0.833 248 D CB -0.398 40.464 40.800 0.104 0.000 0.961 248 D HN 0.293 nan 8.370 nan 0.000 0.470 249 A N 0.699 123.580 122.820 0.103 0.000 1.902 249 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 249 A C 1.994 179.614 177.584 0.060 0.000 1.181 249 A CA 2.120 54.206 52.037 0.082 0.000 0.623 249 A CB -0.726 18.323 19.000 0.081 0.000 0.818 249 A HN 0.199 nan 8.150 nan 0.000 0.443 250 D N -0.790 119.646 120.400 0.059 0.000 2.097 250 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 250 D C 2.047 178.367 176.300 0.033 0.000 0.989 250 D CA 1.776 55.800 54.000 0.041 0.000 0.827 250 D CB -0.202 40.623 40.800 0.042 0.000 0.966 250 D HN 0.451 nan 8.370 nan 0.000 0.456 251 M N 0.015 119.638 119.600 0.038 0.000 2.108 251 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 251 M C 2.369 178.683 176.300 0.023 0.000 1.066 251 M CA 1.571 56.888 55.300 0.027 0.000 1.107 251 M CB -0.323 32.293 32.600 0.027 0.000 1.356 251 M HN 0.129 nan 8.290 nan 0.000 0.406 252 A N 0.678 123.517 122.820 0.031 0.000 1.877 252 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 252 A C 2.059 179.648 177.584 0.009 0.000 1.186 252 A CA 1.558 53.610 52.037 0.026 0.000 0.620 252 A CB -0.917 18.109 19.000 0.042 0.000 0.822 252 A HN 0.460 nan 8.150 nan 0.000 0.443 253 I N -0.627 119.949 120.570 0.010 0.000 2.226 253 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 253 I C 2.398 178.509 176.117 -0.009 0.000 1.100 253 I CA 1.602 62.898 61.300 -0.006 0.000 1.374 253 I CB -0.253 37.748 38.000 0.000 0.000 1.057 253 I HN 0.283 nan 8.210 nan 0.000 0.413 254 K N 0.561 120.961 120.400 0.000 0.000 2.211 254 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 254 K C 2.368 178.964 176.600 -0.005 0.000 1.050 254 K CA 1.295 57.581 56.287 -0.002 0.000 0.945 254 K CB -0.215 32.287 32.500 0.004 0.000 0.732 254 K HN 0.334 nan 8.250 nan 0.000 0.451 255 R N 0.638 121.136 120.500 -0.003 0.000 2.297 255 R HA 0.090 4.430 4.340 -0.000 0.000 0.197 255 R C 1.371 177.663 176.300 -0.013 0.000 0.943 255 R CA 1.038 57.136 56.100 -0.004 0.000 1.038 255 R CB -0.446 29.856 30.300 0.004 0.000 0.957 255 R HN 0.410 nan 8.270 nan 0.000 0.484 256 G N -2.498 106.289 108.800 -0.023 0.000 2.175 256 G HA2 0.232 4.191 3.960 -0.000 0.000 0.182 256 G HA3 0.232 4.191 3.960 -0.000 0.000 0.182 256 G C 0.484 175.350 174.900 -0.057 0.000 1.003 256 G CA 0.137 45.214 45.100 -0.039 0.000 0.666 256 G HN 1.424 nan 8.290 nan 0.000 0.506 257 A N 0.364 123.152 122.820 -0.053 0.000 2.540 257 A HA 0.609 4.929 4.320 -0.000 0.000 0.239 257 A C 1.336 178.837 177.584 -0.137 0.000 1.061 257 A CA 1.317 53.303 52.037 -0.085 0.000 0.758 257 A CB 0.386 19.358 19.000 -0.046 0.000 0.991 257 A HN 0.979 nan 8.150 nan 0.000 0.502 258 S N 0.721 116.277 115.700 -0.240 0.000 2.557 258 S HA 0.451 4.921 4.470 -0.000 0.000 0.223 258 S C 0.602 174.913 174.600 -0.481 0.000 0.969 258 S CA 0.412 58.428 58.200 -0.306 0.000 0.927 258 S CB 0.106 63.118 63.200 -0.313 0.000 0.806 258 S HN 1.435 nan 8.310 nan 0.000 0.489 259 G N 0.932 109.433 108.800 -0.498 0.000 2.616 259 G HA2 0.531 4.490 3.960 -0.000 0.000 0.294 259 G HA3 0.531 4.490 3.960 -0.000 0.000 0.294 259 G C -1.833 173.062 174.900 -0.007 0.000 1.489 259 G CA -0.573 44.225 45.100 -0.504 0.000 0.836 259 G HN 0.063 nan 8.290 nan 0.000 0.527 260 I N 1.083 121.793 120.570 0.233 0.000 2.406 260 I HA 0.427 4.596 4.170 -0.000 0.000 0.290 260 I C -1.115 175.276 176.117 0.457 0.000 0.999 260 I CA -1.082 60.395 61.300 0.295 0.000 1.124 260 I CB 1.815 39.927 38.000 0.187 0.000 1.289 260 I HN 0.608 nan 8.210 nan 0.000 0.441 261 W N 8.230 129.669 121.300 0.232 0.000 2.338 261 W HA 0.441 5.101 4.660 -0.000 0.000 0.315 261 W C -1.242 175.315 176.519 0.063 0.000 1.005 261 W CA -0.902 56.537 57.345 0.156 0.000 1.380 261 W CB 1.286 30.820 29.460 0.123 0.000 1.235 261 W HN 0.087 nan 8.180 nan 0.000 0.409 262 V N 6.028 126.141 119.914 0.331 0.000 2.470 262 V HA 0.324 4.444 4.120 -0.000 0.000 0.276 262 V C 0.350 176.485 176.094 0.069 0.000 1.040 262 V CA 0.551 62.975 62.300 0.207 0.000 1.008 262 V CB 0.594 32.587 31.823 0.283 0.000 0.990 262 V HN 0.501 nan 8.190 nan 0.000 0.477 263 S N 3.534 119.225 115.700 -0.016 0.000 2.558 263 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 263 S C -0.330 174.083 174.600 -0.311 0.000 1.143 263 S CA -0.609 57.481 58.200 -0.184 0.000 0.865 263 S CB 1.457 64.574 63.200 -0.139 0.000 1.102 263 S HN 0.903 nan 8.310 nan 0.000 0.454 264 N N 1.709 120.231 118.700 -0.297 0.000 2.338 264 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 264 N C -0.315 175.055 175.510 -0.233 0.000 1.199 264 N CA -0.312 52.568 53.050 -0.283 0.000 0.879 264 N CB -0.466 37.973 38.487 -0.079 0.000 1.159 264 N HN 0.701 nan 8.380 nan 0.000 0.514 265 H N -0.072 118.986 119.070 -0.019 0.000 2.770 265 H HA -0.116 4.440 4.556 -0.000 0.000 0.309 265 H C 1.146 176.453 175.328 -0.034 0.000 1.206 265 H CA 0.814 56.842 56.048 -0.033 0.000 1.147 265 H CB -1.865 27.882 29.762 -0.025 0.000 1.422 265 H HN 0.716 nan 8.280 nan 0.000 0.420 266 G N -0.797 108.008 108.800 0.007 0.000 2.246 266 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.273 266 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.273 266 G C 0.921 175.831 174.900 0.017 0.000 1.055 266 G CA 1.301 46.401 45.100 -0.001 0.000 0.851 266 G HN 1.944 nan 8.290 nan 0.000 0.500 267 A N -2.075 120.765 122.820 0.033 0.000 2.860 267 A HA -0.256 4.064 4.320 -0.000 0.000 0.267 267 A C 1.630 179.267 177.584 0.088 0.000 1.421 267 A CA 2.261 54.337 52.037 0.066 0.000 0.831 267 A CB -1.667 17.373 19.000 0.067 0.000 1.041 267 A HN 1.132 nan 8.150 nan 0.000 0.623 268 R N -1.289 119.263 120.500 0.087 0.000 2.300 268 R HA 0.101 4.441 4.340 -0.000 0.000 0.199 268 R C 1.701 178.055 176.300 0.091 0.000 0.920 268 R CA 0.841 56.979 56.100 0.063 0.000 1.046 268 R CB 0.078 30.391 30.300 0.022 0.000 0.984 268 R HN 0.718 nan 8.270 nan 0.000 0.493 269 Q N 0.087 119.970 119.800 0.138 0.000 2.729 269 Q HA 0.171 4.511 4.340 -0.000 0.000 0.228 269 Q C 0.047 176.133 176.000 0.144 0.000 1.021 269 Q CA -0.437 55.450 55.803 0.141 0.000 0.561 269 Q CB -0.576 28.286 28.738 0.207 0.000 3.921 269 Q HN 0.034 nan 8.270 nan 0.000 0.430 270 L N 2.018 123.327 121.223 0.142 0.000 2.462 270 L HA 0.089 4.428 4.340 -0.000 0.000 0.272 270 L C -0.641 176.334 176.870 0.175 0.000 1.166 270 L CA 0.212 55.135 54.840 0.138 0.000 0.880 270 L CB -0.116 42.003 42.059 0.101 0.000 1.142 270 L HN 0.232 nan 8.230 nan 0.000 0.473 271 Y N 4.392 124.737 120.300 0.076 0.000 2.335 271 Y HA 0.260 4.810 4.550 -0.000 0.000 0.323 271 Y C 0.818 176.771 175.900 0.089 0.000 1.224 271 Y CA -0.325 57.832 58.100 0.094 0.000 1.241 271 Y CB 0.659 39.163 38.460 0.074 0.000 1.235 271 Y HN 0.863 nan 8.280 nan 0.000 0.492 272 E N 1.122 120.756 120.200 -0.943 0.000 2.416 272 E HA -0.216 4.134 4.350 -0.000 0.000 0.249 272 E C -1.317 175.167 176.600 -0.194 0.000 1.124 272 E CA 0.427 56.438 56.400 -0.649 0.000 0.732 272 E CB -1.171 28.172 29.700 -0.596 0.000 1.286 272 E HN 0.693 nan 8.360 nan 0.000 0.394 273 A N 0.698 123.497 122.820 -0.035 0.000 2.322 273 A HA 0.801 5.121 4.320 -0.000 0.000 0.327 273 A C -2.405 175.264 177.584 0.141 0.000 1.134 273 A CA -1.253 50.815 52.037 0.052 0.000 0.831 273 A CB 0.944 19.974 19.000 0.049 0.000 1.288 273 A HN 0.034 nan 8.150 nan 0.000 0.472 274 P HA 0.226 nan 4.420 nan 0.000 0.272 274 P C 0.424 177.752 177.300 0.045 0.000 1.230 274 P CA 0.213 63.376 63.100 0.106 0.000 0.788 274 P CB 0.265 32.003 31.700 0.062 0.000 0.949 275 G N 0.720 109.514 108.800 -0.010 0.000 2.353 275 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.239 275 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.239 275 G C 1.294 176.175 174.900 -0.031 0.000 1.295 275 G CA -0.017 45.036 45.100 -0.077 0.000 0.884 275 G HN 0.504 nan 8.290 nan 0.000 0.537 276 S N 2.018 117.721 115.700 0.005 0.000 2.365 276 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 276 S C 1.984 176.749 174.600 0.275 0.000 1.039 276 S CA 1.773 60.044 58.200 0.118 0.000 1.033 276 S CB -0.380 62.852 63.200 0.054 0.000 0.887 276 S HN 0.648 nan 8.310 nan 0.000 0.447 277 F N 2.547 122.464 119.950 -0.054 0.000 2.202 277 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 277 F C 1.829 177.467 175.800 -0.270 0.000 1.082 277 F CA 1.686 59.436 58.000 -0.417 0.000 1.313 277 F CB -0.644 37.663 39.000 -1.155 0.000 1.024 277 F HN 0.200 nan 8.300 nan 0.000 0.495 278 D N -0.392 119.832 120.400 -0.292 0.000 2.218 278 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 278 D C 2.388 178.555 176.300 -0.222 0.000 0.976 278 D CA 1.875 55.712 54.000 -0.272 0.000 0.853 278 D CB -0.490 40.276 40.800 -0.055 0.000 0.939 278 D HN 0.476 nan 8.370 nan 0.000 0.481 279 T N -1.636 112.844 114.554 -0.123 0.000 3.067 279 T HA -0.020 4.330 4.350 -0.000 0.000 0.257 279 T C 1.900 176.558 174.700 -0.070 0.000 1.105 279 T CA 0.017 62.079 62.100 -0.064 0.000 1.104 279 T CB -0.110 68.766 68.868 0.014 0.000 0.925 279 T HN 0.004 nan 8.240 nan 0.000 0.498 280 L N 2.582 123.734 121.223 -0.117 0.000 2.005 280 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 280 L C -0.890 175.919 176.870 -0.101 0.000 1.072 280 L CA 1.714 56.514 54.840 -0.067 0.000 0.744 280 L CB -1.286 40.683 42.059 -0.150 0.000 0.895 280 L HN 0.095 nan 8.230 nan 0.000 0.433 281 P HA -0.177 nan 4.420 nan 0.000 0.215 281 P C 1.608 178.859 177.300 -0.081 0.000 1.157 281 P CA 2.229 65.254 63.100 -0.125 0.000 0.874 281 P CB -0.288 31.316 31.700 -0.160 0.000 0.790 282 A N -0.796 121.968 122.820 -0.095 0.000 1.908 282 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 282 A C 2.253 179.803 177.584 -0.057 0.000 1.181 282 A CA 1.606 53.593 52.037 -0.083 0.000 0.627 282 A CB -1.660 17.269 19.000 -0.118 0.000 0.818 282 A HN 0.131 nan 8.150 nan 0.000 0.445 283 I N -0.414 120.134 120.570 -0.037 0.000 2.202 283 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 283 I C 2.979 179.108 176.117 0.021 0.000 1.091 283 I CA 1.021 62.325 61.300 0.006 0.000 1.368 283 I CB -0.354 37.674 38.000 0.048 0.000 1.058 283 I HN 0.343 nan 8.210 nan 0.000 0.410 284 A N 0.465 123.297 122.820 0.019 0.000 1.902 284 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 284 A C 2.196 179.789 177.584 0.016 0.000 1.181 284 A CA 1.811 53.866 52.037 0.029 0.000 0.623 284 A CB -0.613 18.401 19.000 0.023 0.000 0.818 284 A HN 0.454 nan 8.150 nan 0.000 0.443 285 E N -1.188 119.010 120.200 -0.002 0.000 2.106 285 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 285 E C 2.284 178.884 176.600 0.000 0.000 0.984 285 E CA 1.221 57.618 56.400 -0.005 0.000 0.806 285 E CB -0.072 29.617 29.700 -0.019 0.000 0.750 285 E HN 0.480 nan 8.360 nan 0.000 0.458 286 R N 0.562 121.062 120.500 0.000 0.000 2.075 286 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 286 R C 2.077 178.387 176.300 0.017 0.000 1.114 286 R CA 0.802 56.907 56.100 0.007 0.000 0.972 286 R CB -0.521 29.783 30.300 0.006 0.000 0.869 286 R HN -0.011 nan 8.270 nan 0.000 0.437 287 V N 1.517 121.447 119.914 0.025 0.000 2.332 287 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 287 V C 0.751 176.859 176.094 0.024 0.000 1.055 287 V CA 1.703 64.021 62.300 0.031 0.000 1.038 287 V CB -0.930 30.920 31.823 0.046 0.000 0.651 287 V HN 0.705 nan 8.190 nan 0.000 0.450 288 N N 0.154 118.867 118.700 0.022 0.000 2.725 288 N HA -0.281 4.459 4.740 -0.000 0.000 0.251 288 N C 0.544 176.065 175.510 0.019 0.000 1.031 288 N CA 1.235 54.295 53.050 0.018 0.000 0.720 288 N CB -1.121 37.373 38.487 0.012 0.000 0.930 288 N HN 0.801 nan 8.380 nan 0.000 0.543 289 K N -2.990 117.425 120.400 0.025 0.000 3.547 289 K HA -0.303 4.017 4.320 -0.000 0.000 0.309 289 K C 1.173 177.784 176.600 0.019 0.000 1.324 289 K CA 1.461 57.763 56.287 0.025 0.000 0.988 289 K CB -1.127 31.386 32.500 0.022 0.000 1.261 289 K HN 0.450 nan 8.250 nan 0.000 0.444 290 R N 1.023 121.531 120.500 0.014 0.000 2.096 290 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 290 R C 1.151 177.448 176.300 -0.006 0.000 1.127 290 R CA 1.777 57.879 56.100 0.003 0.000 0.968 290 R CB 0.011 30.312 30.300 0.002 0.000 0.861 290 R HN 0.316 nan 8.270 nan 0.000 0.440 291 V N -3.138 116.777 119.914 0.001 0.000 3.087 291 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 291 V C -2.777 173.332 176.094 0.026 0.000 1.187 291 V CA -2.820 59.469 62.300 -0.019 0.000 0.999 291 V CB 2.288 34.074 31.823 -0.062 0.000 1.049 291 V HN -0.115 nan 8.190 nan 0.000 0.431 292 P HA 0.381 nan 4.420 nan 0.000 0.268 292 P C -0.750 176.671 177.300 0.201 0.000 1.208 292 P CA 0.191 63.372 63.100 0.135 0.000 0.777 292 P CB 0.783 32.607 31.700 0.207 0.000 0.875 293 I N 1.421 122.108 120.570 0.195 0.000 2.406 293 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 293 I C -0.068 176.135 176.117 0.144 0.000 0.999 293 I CA -1.138 60.281 61.300 0.199 0.000 1.124 293 I CB 2.162 40.257 38.000 0.158 0.000 1.289 293 I HN -0.011 nan 8.210 nan 0.000 0.441 294 V N 6.484 126.427 119.914 0.048 0.000 2.472 294 V HA 0.367 4.487 4.120 -0.000 0.000 0.290 294 V C -0.628 175.327 176.094 -0.231 0.000 1.037 294 V CA -0.573 61.536 62.300 -0.319 0.000 0.908 294 V CB 1.727 32.896 31.823 -1.091 0.000 0.985 294 V HN 0.452 nan 8.190 nan 0.000 0.454 295 F N 5.309 125.116 119.950 -0.239 0.000 2.495 295 F HA 0.772 5.299 4.527 -0.000 0.000 0.327 295 F C -0.436 175.339 175.800 -0.042 0.000 1.103 295 F CA -0.550 57.418 58.000 -0.053 0.000 0.949 295 F CB 1.627 40.681 39.000 0.090 0.000 1.142 295 F HN 0.709 nan 8.300 nan 0.000 0.457 296 D N 1.270 121.045 120.400 -1.042 0.000 2.752 296 D HA 0.633 5.273 4.640 -0.000 0.000 0.313 296 D C -1.506 174.310 176.300 -0.808 0.000 1.225 296 D CA -0.943 52.650 54.000 -0.679 0.000 0.976 296 D CB 1.647 42.392 40.800 -0.092 0.000 1.443 296 D HN 0.523 nan 8.370 nan 0.000 0.515 297 S N -1.267 114.280 115.700 -0.255 0.000 3.740 297 S HA 0.451 4.921 4.470 -0.000 0.000 0.803 297 S C 0.466 175.120 174.600 0.090 0.000 0.431 297 S CA 0.398 58.541 58.200 -0.096 0.000 1.396 297 S CB -1.412 61.701 63.200 -0.144 0.000 0.780 297 S HN 1.902 nan 8.310 nan 0.000 1.076 298 G N -0.031 108.871 108.800 0.170 0.000 2.168 298 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.197 298 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.197 298 G C 0.016 175.212 174.900 0.492 0.000 0.997 298 G CA -0.257 45.037 45.100 0.324 0.000 0.658 298 G HN 1.444 nan 8.290 nan 0.000 0.513 299 V N 1.776 121.913 119.914 0.371 0.000 2.479 299 V HA 0.409 4.529 4.120 -0.000 0.000 0.281 299 V C 1.352 177.583 176.094 0.228 0.000 1.031 299 V CA 0.355 62.792 62.300 0.228 0.000 1.038 299 V CB 1.177 33.041 31.823 0.068 0.000 0.981 299 V HN 0.366 nan 8.190 nan 0.000 0.478 300 R N 3.675 124.394 120.500 0.365 0.000 2.556 300 R HA 0.348 4.688 4.340 -0.000 0.000 0.276 300 R C 0.428 176.698 176.300 -0.050 0.000 0.931 300 R CA -0.008 56.177 56.100 0.141 0.000 1.061 300 R CB 0.904 31.059 30.300 -0.241 0.000 1.432 300 R HN 0.561 nan 8.270 nan 0.000 0.547 301 R N -1.363 118.979 120.500 -0.262 0.000 2.808 301 R HA 0.391 4.731 4.340 -0.000 0.000 0.272 301 R C 0.855 176.946 176.300 -0.348 0.000 0.995 301 R CA -0.244 55.563 56.100 -0.489 0.000 0.917 301 R CB 1.326 31.103 30.300 -0.872 0.000 1.217 301 R HN 0.005 nan 8.270 nan 0.000 0.471 302 G N 0.725 109.323 108.800 -0.337 0.000 2.442 302 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 302 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 302 G C 0.762 175.538 174.900 -0.207 0.000 1.141 302 G CA 0.883 45.869 45.100 -0.189 0.000 0.763 302 G HN 0.570 nan 8.290 nan 0.000 0.554 303 E N 0.024 120.038 120.200 -0.311 0.000 2.160 303 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 303 E C 2.063 178.502 176.600 -0.267 0.000 0.991 303 E CA 1.092 57.347 56.400 -0.241 0.000 0.810 303 E CB -0.321 29.252 29.700 -0.212 0.000 0.742 303 E HN 0.764 nan 8.360 nan 0.000 0.466 304 H N -0.885 117.856 119.070 -0.548 0.000 2.357 304 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 304 H C 2.035 176.992 175.328 -0.619 0.000 1.082 304 H CA 0.911 56.271 56.048 -1.146 0.000 1.342 304 H CB 0.141 28.832 29.762 -1.786 0.000 1.389 304 H HN -0.015 nan 8.280 nan 0.000 0.511 305 V N 1.309 121.111 119.914 -0.188 0.000 2.295 305 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 305 V C 2.742 178.835 176.094 -0.002 0.000 1.049 305 V CA 1.713 63.995 62.300 -0.031 0.000 1.024 305 V CB -0.956 30.900 31.823 0.055 0.000 0.648 305 V HN 0.545 nan 8.190 nan 0.000 0.447 306 A N -0.064 122.742 122.820 -0.023 0.000 1.883 306 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 306 A C 2.295 179.909 177.584 0.051 0.000 1.186 306 A CA 2.214 54.261 52.037 0.017 0.000 0.624 306 A CB -0.505 18.499 19.000 0.007 0.000 0.822 306 A HN 0.567 nan 8.150 nan 0.000 0.444 307 K N -0.340 120.077 120.400 0.028 0.000 2.097 307 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 307 K C 2.282 179.020 176.600 0.230 0.000 1.049 307 K CA 1.088 57.451 56.287 0.127 0.000 0.933 307 K CB -0.325 32.210 32.500 0.058 0.000 0.717 307 K HN 0.459 nan 8.250 nan 0.000 0.442 308 A N 1.090 124.000 122.820 0.149 0.000 1.877 308 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 308 A C 2.033 179.693 177.584 0.127 0.000 1.186 308 A CA 1.252 53.370 52.037 0.135 0.000 0.620 308 A CB -0.449 18.602 19.000 0.085 0.000 0.822 308 A HN 0.080 nan 8.150 nan 0.000 0.443 309 L N -0.264 121.025 121.223 0.109 0.000 2.017 309 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 309 L C 2.982 179.911 176.870 0.098 0.000 1.073 309 L CA 1.935 56.832 54.840 0.094 0.000 0.745 309 L CB -1.020 41.085 42.059 0.076 0.000 0.894 309 L HN 0.388 nan 8.230 nan 0.000 0.432 310 A N -1.802 121.086 122.820 0.114 0.000 2.076 310 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 310 A C 2.263 179.917 177.584 0.116 0.000 1.160 310 A CA 1.986 54.094 52.037 0.118 0.000 0.653 310 A CB -0.516 18.569 19.000 0.141 0.000 0.801 310 A HN 0.439 nan 8.150 nan 0.000 0.455 311 S N -2.337 113.444 115.700 0.134 0.000 2.540 311 S HA 0.424 4.894 4.470 -0.000 0.000 0.218 311 S C 1.197 175.825 174.600 0.046 0.000 0.977 311 S CA 0.635 58.886 58.200 0.085 0.000 0.918 311 S CB 0.550 63.813 63.200 0.105 0.000 0.806 311 S HN 1.485 nan 8.310 nan 0.000 0.496 312 G N 1.085 109.925 108.800 0.067 0.000 2.229 312 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.189 312 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.189 312 G C 0.153 175.103 174.900 0.084 0.000 1.000 312 G CA -0.323 44.814 45.100 0.062 0.000 0.663 312 G HN 0.729 nan 8.290 nan 0.000 0.493 313 A N 0.440 123.321 122.820 0.101 0.000 2.371 313 A HA 0.588 4.908 4.320 -0.000 0.000 0.257 313 A C 1.084 178.729 177.584 0.102 0.000 1.089 313 A CA 0.717 52.830 52.037 0.128 0.000 0.794 313 A CB 0.391 19.498 19.000 0.178 0.000 1.029 313 A HN 0.147 nan 8.150 nan 0.000 0.488 314 D N -0.252 120.208 120.400 0.099 0.000 2.162 314 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 314 D C 0.869 177.207 176.300 0.063 0.000 0.964 314 D CA 2.134 56.185 54.000 0.085 0.000 0.847 314 D CB 0.164 41.028 40.800 0.106 0.000 0.988 314 D HN 0.546 nan 8.370 nan 0.000 0.480 315 V N -1.747 118.194 119.914 0.046 0.000 3.181 315 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 315 V C -0.321 175.778 176.094 0.008 0.000 1.214 315 V CA -1.072 61.235 62.300 0.011 0.000 1.053 315 V CB 2.077 33.872 31.823 -0.047 0.000 1.069 315 V HN -0.089 nan 8.190 nan 0.000 0.441 316 V N -1.120 118.809 119.914 0.026 0.000 2.994 316 V HA 1.060 5.180 4.120 -0.000 0.000 0.318 316 V C 0.243 176.269 176.094 -0.114 0.000 1.085 316 V CA -0.247 62.068 62.300 0.025 0.000 0.998 316 V CB 1.312 33.225 31.823 0.150 0.000 1.063 316 V HN 2.100 nan 8.190 nan 0.000 0.447 317 A N 2.825 125.542 122.820 -0.171 0.000 2.337 317 A HA 0.881 5.201 4.320 -0.000 0.000 0.329 317 A C -0.661 176.847 177.584 -0.127 0.000 1.146 317 A CA -0.827 51.127 52.037 -0.138 0.000 0.800 317 A CB 1.021 19.996 19.000 -0.042 0.000 1.220 317 A HN 0.957 nan 8.150 nan 0.000 0.472 318 L N 1.890 123.005 121.223 -0.180 0.000 2.331 318 L HA 0.724 5.064 4.340 -0.000 0.000 0.275 318 L C 0.989 177.762 176.870 -0.162 0.000 1.022 318 L CA -0.284 54.390 54.840 -0.277 0.000 0.812 318 L CB 1.997 43.748 42.059 -0.512 0.000 1.257 318 L HN 0.921 nan 8.230 nan 0.000 0.435 319 G N 0.642 109.344 108.800 -0.164 0.000 2.825 319 G HA2 0.161 4.121 3.960 -0.000 0.000 0.191 319 G HA3 0.161 4.121 3.960 -0.000 0.000 0.191 319 G C 0.963 175.710 174.900 -0.255 0.000 1.708 319 G CA -0.269 44.736 45.100 -0.158 0.000 0.813 319 G HN 0.512 nan 8.290 nan 0.000 0.799 320 R N 1.239 121.558 120.500 -0.302 0.000 2.113 320 R HA -0.102 4.238 4.340 -0.000 0.000 0.244 320 R C -0.322 175.598 176.300 -0.635 0.000 1.142 320 R CA 2.231 57.977 56.100 -0.590 0.000 0.953 320 R CB -1.099 28.893 30.300 -0.513 0.000 0.860 320 R HN 0.280 nan 8.270 nan 0.000 0.438 321 P HA -0.126 nan 4.420 nan 0.000 0.216 321 P C 1.370 178.635 177.300 -0.057 0.000 1.150 321 P CA 1.131 64.218 63.100 -0.020 0.000 0.837 321 P CB 0.003 31.766 31.700 0.105 0.000 0.786 322 V N -0.406 119.432 119.914 -0.127 0.000 2.358 322 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 322 V C 2.458 178.471 176.094 -0.134 0.000 1.047 322 V CA 1.390 63.625 62.300 -0.109 0.000 1.035 322 V CB -1.184 30.562 31.823 -0.129 0.000 0.658 322 V HN 0.073 nan 8.190 nan 0.000 0.452 323 L N -0.905 120.160 121.223 -0.263 0.000 2.083 323 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 323 L C 2.467 179.277 176.870 -0.101 0.000 1.083 323 L CA 2.116 56.792 54.840 -0.272 0.000 0.752 323 L CB -1.225 40.577 42.059 -0.428 0.000 0.899 323 L HN 0.290 nan 8.230 nan 0.000 0.433 324 F N 0.234 120.173 119.950 -0.018 0.000 2.134 324 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 324 F C 2.591 178.395 175.800 0.007 0.000 1.097 324 F CA 0.884 58.898 58.000 0.023 0.000 1.264 324 F CB -1.665 37.349 39.000 0.023 0.000 1.001 324 F HN 0.084 nan 8.300 nan 0.000 0.479 325 G N 0.105 108.990 108.800 0.143 0.000 2.446 325 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 325 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 325 G C 1.764 176.677 174.900 0.021 0.000 1.168 325 G CA 0.938 46.072 45.100 0.057 0.000 0.771 325 G HN 0.325 nan 8.290 nan 0.000 0.551 326 L N 1.315 122.541 121.223 0.005 0.000 2.012 326 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 326 L C 3.159 180.039 176.870 0.015 0.000 1.073 326 L CA 2.239 57.052 54.840 -0.046 0.000 0.748 326 L CB -0.629 41.416 42.059 -0.025 0.000 0.891 326 L HN 0.252 nan 8.230 nan 0.000 0.431 327 A N -0.813 122.094 122.820 0.145 0.000 1.908 327 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 327 A C 2.237 179.944 177.584 0.205 0.000 1.181 327 A CA 2.126 54.307 52.037 0.239 0.000 0.627 327 A CB -0.857 18.304 19.000 0.269 0.000 0.818 327 A HN 0.506 nan 8.150 nan 0.000 0.445 328 L N -2.050 119.248 121.223 0.125 0.000 2.240 328 L HA 0.102 4.442 4.340 -0.000 0.000 0.211 328 L C 1.893 178.786 176.870 0.038 0.000 1.106 328 L CA 0.927 55.812 54.840 0.075 0.000 0.793 328 L CB -0.022 42.066 42.059 0.047 0.000 0.927 328 L HN 0.519 nan 8.230 nan 0.000 0.446 329 G N -1.445 107.344 108.800 -0.017 0.000 4.956 329 G HA2 0.428 4.388 3.960 -0.000 0.000 0.263 329 G HA3 0.428 4.388 3.960 -0.000 0.000 0.263 329 G C 0.579 175.327 174.900 -0.254 0.000 0.958 329 G CA 0.207 45.244 45.100 -0.106 0.000 0.749 329 G HN 0.390 nan 8.290 nan 0.000 0.356 330 G N 0.724 109.244 108.800 -0.466 0.000 2.575 330 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.267 330 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.267 330 G C 1.300 176.010 174.900 -0.316 0.000 1.264 330 G CA 0.592 45.202 45.100 -0.816 0.000 0.935 330 G HN 1.016 nan 8.290 nan 0.000 0.568 331 W N 0.325 121.480 121.300 -0.242 0.000 2.350 331 W HA -0.100 4.560 4.660 -0.000 0.000 0.289 331 W C 1.987 178.451 176.519 -0.092 0.000 1.215 331 W CA 1.678 58.957 57.345 -0.110 0.000 1.236 331 W CB -0.657 28.767 29.460 -0.059 0.000 1.130 331 W HN 0.685 nan 8.180 nan 0.000 0.541 332 Q N 0.714 119.906 119.800 -1.014 0.000 2.123 332 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 332 Q C 2.787 178.493 176.000 -0.489 0.000 0.966 332 Q CA 1.722 56.762 55.803 -1.272 0.000 0.845 332 Q CB -0.592 26.945 28.738 -2.003 0.000 0.907 332 Q HN 0.450 nan 8.270 nan 0.000 0.439 333 G N 0.756 109.363 108.800 -0.321 0.000 2.404 333 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 333 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 333 G C 1.498 176.389 174.900 -0.015 0.000 1.174 333 G CA 0.790 45.821 45.100 -0.115 0.000 0.780 333 G HN 0.405 nan 8.290 nan 0.000 0.537 334 A N 0.129 122.946 122.820 -0.005 0.000 1.883 334 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 334 A C 2.202 179.848 177.584 0.104 0.000 1.186 334 A CA 1.815 53.881 52.037 0.050 0.000 0.624 334 A CB -0.851 18.193 19.000 0.074 0.000 0.822 334 A HN 0.490 nan 8.150 nan 0.000 0.444 335 Y N 1.431 121.790 120.300 0.099 0.000 2.114 335 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 335 Y C 2.773 178.778 175.900 0.175 0.000 1.165 335 Y CA 2.119 60.339 58.100 0.200 0.000 1.148 335 Y CB -0.331 38.332 38.460 0.338 0.000 0.972 335 Y HN 0.327 nan 8.280 nan 0.000 0.504 336 S N -0.647 115.249 115.700 0.327 0.000 2.387 336 S HA -0.223 4.247 4.470 -0.000 0.000 0.230 336 S C 2.033 176.689 174.600 0.094 0.000 1.035 336 S CA 1.437 59.785 58.200 0.246 0.000 1.014 336 S CB -0.711 62.608 63.200 0.198 0.000 0.836 336 S HN 0.355 nan 8.310 nan 0.000 0.466 337 V N 2.006 121.945 119.914 0.042 0.000 2.358 337 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 337 V C 2.150 178.274 176.094 0.050 0.000 1.047 337 V CA 1.416 63.740 62.300 0.040 0.000 1.035 337 V CB -0.736 31.107 31.823 0.033 0.000 0.658 337 V HN 0.429 nan 8.190 nan 0.000 0.452 338 L N 0.033 121.154 121.223 -0.169 0.000 2.046 338 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 338 L C 2.403 179.062 176.870 -0.351 0.000 1.077 338 L CA 2.017 56.565 54.840 -0.485 0.000 0.747 338 L CB -0.754 40.728 42.059 -0.960 0.000 0.896 338 L HN 0.379 nan 8.230 nan 0.000 0.432 339 D N -0.501 119.766 120.400 -0.222 0.000 2.123 339 D HA -0.282 4.357 4.640 -0.000 0.000 0.196 339 D C 2.067 178.429 176.300 0.103 0.000 0.992 339 D CA 1.265 55.306 54.000 0.067 0.000 0.833 339 D CB -0.121 40.745 40.800 0.110 0.000 0.954 339 D HN 0.325 nan 8.370 nan 0.000 0.455 340 Y N -0.072 120.196 120.300 -0.053 0.000 2.114 340 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 340 Y C 1.945 177.740 175.900 -0.174 0.000 1.165 340 Y CA 1.818 59.833 58.100 -0.141 0.000 1.148 340 Y CB -0.817 37.483 38.460 -0.266 0.000 0.972 340 Y HN 0.012 nan 8.280 nan 0.000 0.504 341 F N 0.441 120.179 119.950 -0.353 0.000 2.134 341 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 341 F C 2.829 178.531 175.800 -0.164 0.000 1.097 341 F CA 1.880 59.583 58.000 -0.494 0.000 1.264 341 F CB -0.517 38.012 39.000 -0.785 0.000 1.001 341 F HN 0.158 nan 8.300 nan 0.000 0.479 342 Q N 0.881 120.871 119.800 0.316 0.000 2.050 342 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 342 Q C 2.092 178.159 176.000 0.111 0.000 0.980 342 Q CA 1.377 57.399 55.803 0.364 0.000 0.840 342 Q CB -0.068 28.982 28.738 0.521 0.000 0.898 342 Q HN 0.275 nan 8.270 nan 0.000 0.424 343 K N 0.589 120.994 120.400 0.009 0.000 2.103 343 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 343 K C 1.770 178.285 176.600 -0.141 0.000 1.052 343 K CA 1.270 57.528 56.287 -0.048 0.000 0.945 343 K CB -0.319 32.162 32.500 -0.032 0.000 0.722 343 K HN 0.224 nan 8.250 nan 0.000 0.443 344 D N 1.057 121.260 120.400 -0.328 0.000 2.117 344 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 344 D C 1.847 178.020 176.300 -0.212 0.000 0.982 344 D CA 0.481 54.248 54.000 -0.388 0.000 0.828 344 D CB 0.011 40.316 40.800 -0.825 0.000 0.967 344 D HN -0.028 nan 8.370 nan 0.000 0.464 345 L N 0.231 121.377 121.223 -0.129 0.000 2.083 345 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 345 L C 2.176 179.032 176.870 -0.023 0.000 1.083 345 L CA 1.789 56.611 54.840 -0.031 0.000 0.752 345 L CB -1.017 41.090 42.059 0.079 0.000 0.899 345 L HN 0.013 nan 8.230 nan 0.000 0.433 346 T N -0.758 113.784 114.554 -0.019 0.000 2.720 346 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 346 T C 2.000 176.684 174.700 -0.027 0.000 1.037 346 T CA 1.728 63.820 62.100 -0.014 0.000 1.144 346 T CB -0.259 68.605 68.868 -0.007 0.000 0.864 346 T HN 0.259 nan 8.240 nan 0.000 0.444 347 R N 0.860 121.331 120.500 -0.048 0.000 2.081 347 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 347 R C 2.223 178.499 176.300 -0.041 0.000 1.131 347 R CA 1.224 57.297 56.100 -0.047 0.000 0.960 347 R CB -0.961 29.300 30.300 -0.065 0.000 0.856 347 R HN 0.249 nan 8.270 nan 0.000 0.436 348 V N 0.737 120.620 119.914 -0.052 0.000 2.407 348 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 348 V C 2.290 178.376 176.094 -0.015 0.000 1.055 348 V CA 2.175 64.450 62.300 -0.041 0.000 1.049 348 V CB -0.435 31.353 31.823 -0.057 0.000 0.662 348 V HN 0.376 nan 8.190 nan 0.000 0.455 349 M N -0.817 118.777 119.600 -0.010 0.000 2.117 349 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 349 M C 2.353 178.655 176.300 0.003 0.000 1.065 349 M CA 1.935 57.237 55.300 0.003 0.000 1.114 349 M CB -0.538 32.064 32.600 0.004 0.000 1.361 349 M HN 0.333 nan 8.290 nan 0.000 0.408 350 Q N 0.333 120.130 119.800 -0.004 0.000 2.061 350 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 350 Q C 2.075 178.076 176.000 0.002 0.000 0.984 350 Q CA 1.351 57.152 55.803 -0.002 0.000 0.846 350 Q CB -0.280 28.454 28.738 -0.008 0.000 0.902 350 Q HN 0.525 nan 8.270 nan 0.000 0.421 351 L N 0.139 121.363 121.223 0.000 0.000 2.156 351 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 351 L C 2.348 179.231 176.870 0.023 0.000 1.095 351 L CA 1.339 56.182 54.840 0.006 0.000 0.770 351 L CB -0.325 41.733 42.059 -0.002 0.000 0.914 351 L HN 0.362 nan 8.230 nan 0.000 0.439 352 T N -3.794 110.776 114.554 0.027 0.000 3.129 352 T HA 0.205 4.555 4.350 -0.000 0.000 0.251 352 T C 1.362 176.086 174.700 0.041 0.000 1.117 352 T CA 0.341 62.470 62.100 0.048 0.000 1.034 352 T CB 0.271 69.171 68.868 0.055 0.000 0.968 352 T HN 0.416 nan 8.240 nan 0.000 0.526 353 G N 0.991 109.806 108.800 0.026 0.000 2.176 353 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 353 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 353 G C -0.020 174.891 174.900 0.018 0.000 1.024 353 G CA 0.066 45.178 45.100 0.020 0.000 0.755 353 G HN 0.702 nan 8.290 nan 0.000 0.507 354 S N -0.179 115.532 115.700 0.019 0.000 2.442 354 S HA 0.496 4.966 4.470 -0.000 0.000 0.297 354 S C 0.881 175.487 174.600 0.011 0.000 1.131 354 S CA -0.473 57.738 58.200 0.018 0.000 1.092 354 S CB 1.902 65.116 63.200 0.023 0.000 0.998 354 S HN 0.345 nan 8.310 nan 0.000 0.478 355 Q N 2.566 122.371 119.800 0.009 0.000 2.376 355 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 355 Q C 0.076 176.077 176.000 0.002 0.000 0.921 355 Q CA 0.727 56.532 55.803 0.004 0.000 0.911 355 Q CB 0.235 28.975 28.738 0.002 0.000 1.032 355 Q HN 0.922 nan 8.270 nan 0.000 0.510 356 N N -3.092 115.611 118.700 0.005 0.000 2.934 356 N HA 0.083 4.823 4.740 -0.000 0.000 0.253 356 N C 0.353 175.867 175.510 0.008 0.000 1.466 356 N CA -0.358 52.693 53.050 0.002 0.000 0.858 356 N CB 0.914 39.400 38.487 -0.001 0.000 1.459 356 N HN -0.258 nan 8.380 nan 0.000 0.532 357 V N 0.621 120.538 119.914 0.004 0.000 2.515 357 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 357 V C 2.170 178.276 176.094 0.020 0.000 1.058 357 V CA 1.564 63.871 62.300 0.011 0.000 1.064 357 V CB -0.724 31.100 31.823 0.002 0.000 0.675 357 V HN 0.604 nan 8.190 nan 0.000 0.461 358 E N 0.074 120.284 120.200 0.017 0.000 2.077 358 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 358 E C 1.970 178.585 176.600 0.026 0.000 0.989 358 E CA 1.302 57.715 56.400 0.022 0.000 0.800 358 E CB -0.455 29.255 29.700 0.017 0.000 0.746 358 E HN 0.583 nan 8.360 nan 0.000 0.452 359 D N 0.865 121.278 120.400 0.023 0.000 2.133 359 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 359 D C 2.196 178.517 176.300 0.036 0.000 0.997 359 D CA 0.668 54.684 54.000 0.026 0.000 0.840 359 D CB -0.358 40.455 40.800 0.022 0.000 0.947 359 D HN 0.165 nan 8.370 nan 0.000 0.452 360 L N 0.429 121.674 121.223 0.037 0.000 2.079 360 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 360 L C 2.250 179.155 176.870 0.058 0.000 1.081 360 L CA 1.202 56.071 54.840 0.048 0.000 0.752 360 L CB -0.328 41.758 42.059 0.045 0.000 0.896 360 L HN -0.007 nan 8.230 nan 0.000 0.433 361 K N -0.123 120.308 120.400 0.052 0.000 2.280 361 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 361 K C 1.798 178.432 176.600 0.057 0.000 1.047 361 K CA 1.045 57.366 56.287 0.056 0.000 0.942 361 K CB -0.269 32.260 32.500 0.048 0.000 0.739 361 K HN 0.400 nan 8.250 nan 0.000 0.457 362 G N 0.587 109.418 108.800 0.052 0.000 3.088 362 G HA2 0.097 4.057 3.960 -0.000 0.000 0.217 362 G HA3 0.097 4.057 3.960 -0.000 0.000 0.217 362 G C 0.337 175.274 174.900 0.062 0.000 1.159 362 G CA -0.353 44.777 45.100 0.050 0.000 0.760 362 G HN 0.015 nan 8.290 nan 0.000 0.550 363 L N 1.213 122.483 121.223 0.079 0.000 2.456 363 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 363 L C -0.272 176.675 176.870 0.128 0.000 1.189 363 L CA -0.371 54.533 54.840 0.105 0.000 0.846 363 L CB 0.573 42.705 42.059 0.123 0.000 1.111 363 L HN -0.007 nan 8.230 nan 0.000 0.475 364 D N 3.158 123.650 120.400 0.154 0.000 2.256 364 D HA 0.464 5.103 4.640 -0.000 0.000 0.250 364 D C -0.233 176.273 176.300 0.343 0.000 1.093 364 D CA -0.076 54.045 54.000 0.201 0.000 0.882 364 D CB 1.563 42.452 40.800 0.148 0.000 1.185 364 D HN 0.227 nan 8.370 nan 0.000 0.437 365 L N 1.900 123.303 121.223 0.300 0.000 2.334 365 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 365 L C -0.011 177.039 176.870 0.300 0.000 1.013 365 L CA -1.179 53.834 54.840 0.289 0.000 0.816 365 L CB 1.473 43.672 42.059 0.233 0.000 1.278 365 L HN 0.273 nan 8.230 nan 0.000 0.431 366 F N 1.855 121.772 119.950 -0.055 0.000 2.445 366 F HA 0.167 4.694 4.527 -0.000 0.000 0.359 366 F C 0.370 176.188 175.800 0.030 0.000 1.101 366 F CA -0.417 57.520 58.000 -0.105 0.000 1.177 366 F CB 0.633 39.330 39.000 -0.504 0.000 1.110 366 F HN 0.396 nan 8.300 nan 0.000 0.522 367 D N 5.048 125.235 120.400 -0.354 0.000 2.325 367 D HA 0.042 4.682 4.640 -0.000 0.000 0.251 367 D C -0.827 175.286 176.300 -0.312 0.000 1.196 367 D CA 0.000 53.866 54.000 -0.223 0.000 0.866 367 D CB 0.273 40.948 40.800 -0.208 0.000 1.101 367 D HN 0.518 nan 8.370 nan 0.000 0.476 368 N N 5.018 123.772 118.700 0.089 0.000 2.527 368 N HA 0.233 4.973 4.740 -0.000 0.000 0.236 368 N C -1.965 173.566 175.510 0.035 0.000 0.999 368 N CA -1.903 51.301 53.050 0.256 0.000 0.935 368 N CB 1.437 40.240 38.487 0.527 0.000 1.132 368 N HN 0.193 nan 8.380 nan 0.000 0.511 369 P HA -0.020 nan 4.420 nan 0.000 0.241 369 P C 0.367 177.462 177.300 -0.342 0.000 1.191 369 P CA 0.741 63.647 63.100 -0.324 0.000 0.771 369 P CB 0.079 31.495 31.700 -0.474 0.000 0.929 370 Y N 0.309 120.594 120.300 -0.025 0.000 2.475 370 Y HA 0.195 4.745 4.550 -0.000 0.000 0.289 370 Y C 2.024 177.961 175.900 0.061 0.000 1.121 370 Y CA 0.755 58.840 58.100 -0.025 0.000 1.257 370 Y CB -0.610 37.765 38.460 -0.141 0.000 1.026 370 Y HN 0.076 nan 8.280 nan 0.000 0.555 371 G N 0.258 109.210 108.800 0.253 0.000 2.539 371 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.256 371 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.256 371 G C 0.440 175.584 174.900 0.407 0.000 1.233 371 G CA 0.448 45.731 45.100 0.305 0.000 0.936 371 G HN 0.277 nan 8.290 nan 0.000 0.571 372 Y N 1.432 121.898 120.300 0.276 0.000 2.163 372 Y HA 0.024 4.574 4.550 -0.000 0.000 0.288 372 Y C 2.995 179.015 175.900 0.201 0.000 1.136 372 Y CA 2.651 60.882 58.100 0.218 0.000 1.147 372 Y CB 0.060 38.607 38.460 0.146 0.000 0.987 372 Y HN 0.464 nan 8.280 nan 0.000 0.509 373 E N -0.734 119.602 120.200 0.227 0.000 2.482 373 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 373 E C -0.219 176.469 176.600 0.148 0.000 1.047 373 E CA 0.551 57.032 56.400 0.134 0.000 0.869 373 E CB -0.507 29.290 29.700 0.163 0.000 0.836 373 E HN 0.538 nan 8.360 nan 0.000 0.520 374 Y N 0.000 120.310 120.300 0.016 0.000 2.660 374 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 374 Y CA 0.000 58.083 58.100 -0.028 0.000 1.940 374 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758