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 2nli_1_A 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 XXXNRDXXXX XXXXYPFGMP IVQRYLRGTA DATA SEQUENCE EGMXXXXXYG 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 0.000 176.682 176.600 0.137 0.000 1.382 7 E CA 0.000 56.447 56.400 0.079 0.000 0.976 7 E CB 0.000 29.754 29.700 0.090 0.000 0.812 8 Y N 1.797 122.101 120.300 0.007 0.000 2.330 8 Y HA 0.474 5.024 4.550 -0.001 0.000 0.324 8 Y C -1.421 174.497 175.900 0.030 0.000 1.093 8 Y CA -0.672 57.432 58.100 0.007 0.000 1.103 8 Y CB 1.425 39.876 38.460 -0.015 0.000 1.183 8 Y HN 0.216 nan 8.280 nan 0.000 0.433 9 N N 5.076 123.557 118.700 -0.364 0.000 3.229 9 N HA 0.452 5.192 4.740 -0.001 0.000 0.275 9 N C -0.473 174.878 175.510 -0.264 0.000 1.225 9 N CA -0.091 52.827 53.050 -0.219 0.000 1.119 9 N CB 0.205 38.594 38.487 -0.164 0.000 1.392 9 N HN 0.706 nan 8.380 nan 0.000 0.520 10 A N 2.689 125.447 122.820 -0.102 0.000 2.445 10 A HA 0.320 4.640 4.320 -0.001 0.000 0.242 10 A C -2.122 175.430 177.584 -0.052 0.000 1.075 10 A CA -0.919 51.133 52.037 0.024 0.000 0.777 10 A CB 0.032 19.190 19.000 0.264 0.000 1.013 10 A HN 0.425 nan 8.150 nan 0.000 0.493 11 P HA 0.092 nan 4.420 nan 0.000 0.268 11 P C 0.511 177.591 177.300 -0.367 0.000 1.208 11 P CA 0.481 63.531 63.100 -0.084 0.000 0.777 11 P CB 0.761 32.499 31.700 0.063 0.000 0.875 12 S N -1.137 114.388 115.700 -0.292 0.000 2.728 12 S HA 0.100 4.570 4.470 -0.001 0.000 0.257 12 S C 0.410 175.002 174.600 -0.013 0.000 1.060 12 S CA -0.358 57.604 58.200 -0.398 0.000 1.126 12 S CB -0.322 62.771 63.200 -0.179 0.000 1.099 12 S HN 0.449 nan 8.310 nan 0.000 0.617 13 E N 1.432 121.692 120.200 0.101 0.000 2.384 13 E HA 0.310 4.659 4.350 -0.001 0.000 0.266 13 E C -1.028 175.684 176.600 0.186 0.000 1.012 13 E CA -0.083 56.390 56.400 0.121 0.000 0.901 13 E CB 0.481 30.216 29.700 0.058 0.000 0.967 13 E HN 0.457 nan 8.360 nan 0.000 0.435 14 I N 5.368 125.964 120.570 0.045 0.000 2.389 14 I HA 0.336 4.506 4.170 -0.001 0.000 0.288 14 I C -0.516 175.467 176.117 -0.224 0.000 0.999 14 I CA -0.464 60.767 61.300 -0.116 0.000 1.129 14 I CB 1.125 39.065 38.000 -0.099 0.000 1.288 14 I HN 0.468 nan 8.210 nan 0.000 0.444 15 K N 4.433 124.629 120.400 -0.340 0.000 2.610 15 K HA 0.420 4.739 4.320 -0.001 0.000 0.278 15 K C -1.770 174.591 176.600 -0.398 0.000 0.964 15 K CA -1.006 55.089 56.287 -0.320 0.000 0.859 15 K CB 1.079 33.505 32.500 -0.123 0.000 1.434 15 K HN 0.154 nan 8.250 nan 0.000 0.410 16 Y N 1.753 121.946 120.300 -0.179 0.000 2.379 16 Y HA 0.326 4.875 4.550 -0.001 0.000 0.337 16 Y C 0.782 176.641 175.900 -0.069 0.000 1.238 16 Y CA -0.226 57.800 58.100 -0.125 0.000 1.405 16 Y CB 0.663 39.065 38.460 -0.098 0.000 1.310 16 Y HN 0.520 nan 8.280 nan 0.000 0.569 17 I N -1.083 119.564 120.570 0.127 0.000 2.689 17 I HA 0.482 4.651 4.170 -0.001 0.000 0.299 17 I C -1.148 175.001 176.117 0.054 0.000 1.059 17 I CA -1.243 60.090 61.300 0.055 0.000 1.055 17 I CB 2.187 40.193 38.000 0.010 0.000 1.243 17 I HN 0.360 nan 8.210 nan 0.000 0.425 18 D N 5.042 125.455 120.400 0.021 0.000 2.422 18 D HA 0.268 4.908 4.640 -0.001 0.000 0.227 18 D C -0.552 175.729 176.300 -0.031 0.000 1.190 18 D CA -0.123 53.882 54.000 0.009 0.000 0.905 18 D CB 0.904 41.706 40.800 0.003 0.000 1.034 18 D HN 0.389 nan 8.370 nan 0.000 0.507 19 V N 5.503 125.388 119.914 -0.048 0.000 2.372 19 V HA 0.050 4.169 4.120 -0.001 0.000 0.261 19 V C 1.689 177.664 176.094 -0.198 0.000 1.055 19 V CA -0.284 61.901 62.300 -0.191 0.000 0.930 19 V CB 0.738 32.379 31.823 -0.303 0.000 1.031 19 V HN 0.559 nan 8.190 nan 0.000 0.479 20 V N 2.451 122.247 119.914 -0.196 0.000 2.500 20 V HA 0.218 4.338 4.120 -0.001 0.000 0.243 20 V C 0.603 176.588 176.094 -0.183 0.000 1.039 20 V CA 1.215 63.453 62.300 -0.102 0.000 1.053 20 V CB -0.652 31.136 31.823 -0.058 0.000 0.695 20 V HN 0.949 nan 8.190 nan 0.000 0.463 21 N N -1.056 117.428 118.700 -0.362 0.000 2.708 21 N HA 0.337 5.077 4.740 -0.001 0.000 0.257 21 N C 0.226 175.435 175.510 -0.501 0.000 1.373 21 N CA 0.054 52.847 53.050 -0.429 0.000 0.843 21 N CB 1.240 39.694 38.487 -0.056 0.000 1.503 21 N HN 0.071 nan 8.380 nan 0.000 0.504 22 T N -3.797 110.456 114.554 -0.501 0.000 3.081 22 T HA 0.044 4.394 4.350 -0.001 0.000 0.255 22 T C 0.802 175.361 174.700 -0.235 0.000 1.113 22 T CA 0.598 62.458 62.100 -0.400 0.000 1.082 22 T CB -0.642 67.990 68.868 -0.392 0.000 0.939 22 T HN 0.500 nan 8.240 nan 0.000 0.506 23 Y N 2.281 122.530 120.300 -0.085 0.000 2.200 23 Y HA 0.006 4.556 4.550 -0.001 0.000 0.290 23 Y C 2.279 178.138 175.900 -0.069 0.000 1.137 23 Y CA 1.131 59.212 58.100 -0.032 0.000 1.163 23 Y CB -0.313 38.136 38.460 -0.017 0.000 0.988 23 Y HN 0.204 nan 8.280 nan 0.000 0.518 24 D N 0.020 120.452 120.400 0.054 0.000 2.263 24 D HA -0.123 4.517 4.640 -0.001 0.000 0.208 24 D C 2.030 178.280 176.300 -0.083 0.000 0.971 24 D CA 0.899 54.886 54.000 -0.023 0.000 0.867 24 D CB -0.307 40.470 40.800 -0.040 0.000 0.929 24 D HN 0.348 nan 8.370 nan 0.000 0.492 25 L N 0.579 121.744 121.223 -0.097 0.000 2.131 25 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 25 L C 2.411 179.099 176.870 -0.303 0.000 1.092 25 L CA 0.936 55.715 54.840 -0.101 0.000 0.759 25 L CB -0.306 41.763 42.059 0.016 0.000 0.903 25 L HN 0.031 nan 8.230 nan 0.000 0.435 26 E N 0.542 120.459 120.200 -0.471 0.000 2.017 26 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 26 E C 2.069 178.446 176.600 -0.372 0.000 0.997 26 E CA 1.626 57.495 56.400 -0.886 0.000 0.804 26 E CB 0.038 29.445 29.700 -0.489 0.000 0.757 26 E HN 0.519 nan 8.360 nan 0.000 0.448 27 E N 0.637 120.719 120.200 -0.196 0.000 2.110 27 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 27 E C 1.869 178.350 176.600 -0.199 0.000 0.988 27 E CA 1.258 57.557 56.400 -0.168 0.000 0.804 27 E CB -0.427 29.216 29.700 -0.095 0.000 0.745 27 E HN 0.448 nan 8.360 nan 0.000 0.458 28 E N 1.292 121.396 120.200 -0.159 0.000 2.051 28 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 28 E C 2.175 178.703 176.600 -0.121 0.000 0.991 28 E CA 1.249 57.577 56.400 -0.120 0.000 0.799 28 E CB -0.190 29.461 29.700 -0.081 0.000 0.748 28 E HN 0.396 nan 8.360 nan 0.000 0.449 29 A N 1.353 124.100 122.820 -0.121 0.000 1.972 29 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 29 A C 2.283 179.786 177.584 -0.135 0.000 1.169 29 A CA 1.765 53.797 52.037 -0.007 0.000 0.635 29 A CB -0.669 18.438 19.000 0.178 0.000 0.810 29 A HN 0.331 nan 8.150 nan 0.000 0.446 30 S N -0.435 114.958 115.700 -0.512 0.000 2.442 30 S HA -0.142 4.327 4.470 -0.001 0.000 0.236 30 S C 1.614 175.932 174.600 -0.469 0.000 1.007 30 S CA 1.388 58.949 58.200 -1.066 0.000 0.965 30 S CB -0.195 62.237 63.200 -1.280 0.000 0.773 30 S HN 0.413 nan 8.310 nan 0.000 0.504 31 K N 1.325 121.564 120.400 -0.268 0.000 2.296 31 K HA 0.179 4.499 4.320 -0.001 0.000 0.200 31 K C 2.039 178.581 176.600 -0.096 0.000 1.048 31 K CA 1.141 57.335 56.287 -0.155 0.000 0.966 31 K CB -0.539 31.892 32.500 -0.115 0.000 0.754 31 K HN 0.646 nan 8.250 nan 0.000 0.466 32 V N -3.193 116.680 119.914 -0.068 0.000 3.572 32 V HA 0.230 4.349 4.120 -0.001 0.000 0.260 32 V C 0.756 176.854 176.094 0.007 0.000 1.324 32 V CA -0.396 61.892 62.300 -0.019 0.000 1.068 32 V CB 0.345 32.177 31.823 0.014 0.000 0.837 32 V HN -0.216 nan 8.190 nan 0.000 0.450 33 V N 2.940 122.880 119.914 0.044 0.000 2.465 33 V HA 0.434 4.553 4.120 -0.001 0.000 0.279 33 V C -2.214 173.926 176.094 0.076 0.000 1.045 33 V CA -1.743 60.632 62.300 0.124 0.000 0.938 33 V CB 0.741 32.761 31.823 0.327 0.000 0.986 33 V HN 0.307 nan 8.190 nan 0.000 0.467 34 P HA -0.062 nan 4.420 nan 0.000 0.263 34 P C 1.024 178.427 177.300 0.172 0.000 1.175 34 P CA 0.367 63.452 63.100 -0.025 0.000 0.761 34 P CB 0.255 31.764 31.700 -0.317 0.000 0.794 35 H N 3.291 122.412 119.070 0.085 0.000 2.357 35 H HA -0.197 4.359 4.556 -0.001 0.000 0.296 35 H C 1.867 177.339 175.328 0.239 0.000 1.108 35 H CA 2.530 58.669 56.048 0.152 0.000 1.273 35 H CB -0.508 29.303 29.762 0.082 0.000 1.367 35 H HN 0.550 nan 8.280 nan 0.000 0.498 36 G N -0.408 108.489 108.800 0.161 0.000 2.433 36 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 36 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 36 G C 1.998 176.998 174.900 0.166 0.000 1.186 36 G CA 0.811 45.984 45.100 0.121 0.000 0.779 36 G HN 0.554 nan 8.290 nan 0.000 0.543 37 G N 0.252 109.230 108.800 0.297 0.000 2.422 37 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 37 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 37 G C 1.631 176.724 174.900 0.322 0.000 1.146 37 G CA 0.918 46.206 45.100 0.314 0.000 0.769 37 G HN 0.364 nan 8.290 nan 0.000 0.547 38 F N 1.837 121.896 119.950 0.181 0.000 2.102 38 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 38 F C 2.392 178.265 175.800 0.122 0.000 1.105 38 F CA 1.992 60.090 58.000 0.164 0.000 1.239 38 F CB -0.447 38.616 39.000 0.105 0.000 0.991 38 F HN 0.179 nan 8.300 nan 0.000 0.474 39 N N -1.345 117.372 118.700 0.028 0.000 2.149 39 N HA -0.279 4.461 4.740 -0.001 0.000 0.188 39 N C 1.821 177.300 175.510 -0.051 0.000 1.019 39 N CA 1.258 54.257 53.050 -0.084 0.000 0.857 39 N CB -0.481 37.941 38.487 -0.107 0.000 0.997 39 N HN 0.442 nan 8.380 nan 0.000 0.426 40 Y N 1.703 121.964 120.300 -0.064 0.000 2.145 40 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 40 Y C 1.929 177.795 175.900 -0.056 0.000 1.145 40 Y CA 1.417 59.501 58.100 -0.026 0.000 1.148 40 Y CB -0.185 38.292 38.460 0.027 0.000 0.981 40 Y HN 0.008 nan 8.280 nan 0.000 0.507 41 I N -0.044 120.503 120.570 -0.039 0.000 2.233 41 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 41 I C 2.582 178.553 176.117 -0.243 0.000 1.093 41 I CA 1.271 62.472 61.300 -0.165 0.000 1.380 41 I CB -0.601 37.359 38.000 -0.068 0.000 1.067 41 I HN 0.320 nan 8.210 nan 0.000 0.413 42 A N 0.558 123.192 122.820 -0.310 0.000 2.021 42 A HA 0.200 4.520 4.320 -0.001 0.000 0.216 42 A C 1.573 179.076 177.584 -0.136 0.000 1.163 42 A CA 0.846 52.744 52.037 -0.232 0.000 0.676 42 A CB -0.988 17.650 19.000 -0.604 0.000 0.818 42 A HN 0.383 nan 8.150 nan 0.000 0.453 43 G N -1.576 107.134 108.800 -0.151 0.000 2.599 43 G HA2 0.564 4.524 3.960 -0.001 0.000 0.264 43 G HA3 0.564 4.524 3.960 -0.001 0.000 0.264 43 G C -0.197 174.663 174.900 -0.067 0.000 1.200 43 G CA 0.319 45.371 45.100 -0.080 0.000 0.896 43 G HN 1.084 nan 8.290 nan 0.000 0.536 44 A N -0.665 122.144 122.820 -0.019 0.000 2.568 44 A HA 0.782 5.102 4.320 -0.001 0.000 0.291 44 A C 0.088 177.694 177.584 0.036 0.000 1.159 44 A CA -0.470 51.572 52.037 0.010 0.000 0.679 44 A CB 0.621 19.649 19.000 0.047 0.000 1.285 44 A HN 0.963 nan 8.150 nan 0.000 0.428 45 S N -0.194 115.555 115.700 0.081 0.000 2.584 45 S HA 0.497 4.967 4.470 -0.001 0.000 0.270 45 S C 1.244 175.852 174.600 0.013 0.000 1.346 45 S CA 0.705 58.949 58.200 0.073 0.000 1.018 45 S CB 0.550 63.842 63.200 0.152 0.000 0.899 45 S HN 2.445 nan 8.310 nan 0.000 0.542 46 G N 2.445 111.097 108.800 -0.246 0.000 2.611 46 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.301 46 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.301 46 G C 0.066 174.790 174.900 -0.293 0.000 1.233 46 G CA 0.640 45.346 45.100 -0.658 0.000 0.993 46 G HN 0.894 nan 8.290 nan 0.000 0.553 47 D N 0.990 121.260 120.400 -0.216 0.000 2.388 47 D HA 0.271 4.911 4.640 -0.001 0.000 0.221 47 D C 0.866 177.271 176.300 0.175 0.000 1.133 47 D CA 0.796 54.816 54.000 0.033 0.000 0.831 47 D CB -0.163 40.684 40.800 0.080 0.000 0.962 47 D HN 0.926 nan 8.370 nan 0.000 0.502 48 E N -2.085 118.253 120.200 0.230 0.000 3.763 48 E HA -0.256 4.094 4.350 -0.001 0.000 0.319 48 E C 0.233 177.003 176.600 0.282 0.000 0.804 48 E CA 0.609 57.145 56.400 0.227 0.000 1.196 48 E CB -2.122 27.651 29.700 0.122 0.000 1.607 48 E HN 0.555 nan 8.360 nan 0.000 0.431 49 W N 1.209 122.675 121.300 0.277 0.000 2.363 49 W HA -0.156 4.504 4.660 -0.001 0.000 0.296 49 W C 2.254 178.805 176.519 0.052 0.000 1.212 49 W CA 2.165 59.601 57.345 0.151 0.000 1.260 49 W CB -0.066 29.488 29.460 0.157 0.000 1.131 49 W HN 0.022 nan 8.180 nan 0.000 0.530 50 T N 0.205 114.935 114.554 0.293 0.000 2.951 50 T HA -0.173 4.177 4.350 -0.001 0.000 0.268 50 T C 1.691 176.363 174.700 -0.047 0.000 1.073 50 T CA 1.517 63.657 62.100 0.066 0.000 1.134 50 T CB -0.241 68.709 68.868 0.137 0.000 0.884 50 T HN 0.159 nan 8.240 nan 0.000 0.479 51 K N 1.149 121.562 120.400 0.023 0.000 2.057 51 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 51 K C 2.436 178.992 176.600 -0.073 0.000 1.049 51 K CA 1.088 57.373 56.287 -0.003 0.000 0.931 51 K CB 0.011 32.536 32.500 0.042 0.000 0.714 51 K HN 0.171 nan 8.250 nan 0.000 0.440 52 R N -0.080 120.333 120.500 -0.145 0.000 2.096 52 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 52 R C 2.376 178.452 176.300 -0.373 0.000 1.127 52 R CA 1.196 57.150 56.100 -0.244 0.000 0.968 52 R CB -0.355 29.767 30.300 -0.297 0.000 0.861 52 R HN 0.263 nan 8.270 nan 0.000 0.440 53 A N 1.707 124.205 122.820 -0.538 0.000 1.902 53 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 53 A C 1.731 179.130 177.584 -0.308 0.000 1.181 53 A CA 1.482 53.198 52.037 -0.534 0.000 0.623 53 A CB -0.452 18.140 19.000 -0.681 0.000 0.818 53 A HN 0.251 nan 8.150 nan 0.000 0.443 54 N N 0.211 118.787 118.700 -0.206 0.000 2.094 54 N HA -0.179 4.561 4.740 -0.001 0.000 0.191 54 N C 1.436 176.844 175.510 -0.171 0.000 1.023 54 N CA 1.821 54.782 53.050 -0.149 0.000 0.857 54 N CB -0.478 37.988 38.487 -0.034 0.000 1.013 54 N HN 0.657 nan 8.380 nan 0.000 0.426 55 D N 0.259 120.624 120.400 -0.057 0.000 2.103 55 D HA 0.038 4.677 4.640 -0.001 0.000 0.199 55 D C 1.800 178.114 176.300 0.024 0.000 0.978 55 D CA 0.822 54.891 54.000 0.115 0.000 0.829 55 D CB 0.176 41.065 40.800 0.148 0.000 0.981 55 D HN 0.124 nan 8.370 nan 0.000 0.464 56 R N -0.068 120.330 120.500 -0.170 0.000 2.189 56 R HA 0.124 4.463 4.340 -0.001 0.000 0.218 56 R C 2.191 178.307 176.300 -0.307 0.000 1.074 56 R CA 0.732 56.737 56.100 -0.157 0.000 0.991 56 R CB -0.113 30.035 30.300 -0.252 0.000 0.883 56 R HN 0.121 nan 8.270 nan 0.000 0.457 57 A N 0.541 123.047 122.820 -0.524 0.000 2.024 57 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 57 A C 1.475 178.770 177.584 -0.481 0.000 1.164 57 A CA 0.969 52.516 52.037 -0.818 0.000 0.643 57 A CB -0.797 17.918 19.000 -0.476 0.000 0.806 57 A HN 0.475 nan 8.150 nan 0.000 0.451 58 W N -0.387 120.776 121.300 -0.229 0.000 2.421 58 W HA -0.073 4.587 4.660 -0.001 0.000 0.270 58 W C 1.817 178.317 176.519 -0.031 0.000 1.233 58 W CA 1.074 58.250 57.345 -0.282 0.000 1.226 58 W CB 0.054 29.219 29.460 -0.490 0.000 1.121 58 W HN 0.094 nan 8.180 nan 0.000 0.579 59 K N -0.676 119.852 120.400 0.214 0.000 2.487 59 K HA 0.001 4.321 4.320 -0.001 0.000 0.192 59 K C 1.110 177.946 176.600 0.393 0.000 1.027 59 K CA 0.758 57.213 56.287 0.279 0.000 1.054 59 K CB -0.467 32.214 32.500 0.301 0.000 0.824 59 K HN 0.387 nan 8.250 nan 0.000 0.510 60 H N -0.469 118.771 119.070 0.284 0.000 2.502 60 H HA 0.108 4.664 4.556 -0.000 0.000 0.283 60 H C -0.133 175.346 175.328 0.251 0.000 1.015 60 H CA 0.387 56.575 56.048 0.234 0.000 1.298 60 H CB 0.534 30.389 29.762 0.155 0.000 1.411 60 H HN -0.208 nan 8.280 nan 0.000 0.556 61 K N 1.476 122.149 120.400 0.455 0.000 2.545 61 K HA 0.366 4.685 4.320 -0.001 0.000 0.252 61 K C -1.138 175.664 176.600 0.336 0.000 0.948 61 K CA -0.229 56.289 56.287 0.385 0.000 0.827 61 K CB 2.726 35.493 32.500 0.445 0.000 1.128 61 K HN 0.059 nan 8.250 nan 0.000 0.429 62 L N 3.272 124.664 121.223 0.281 0.000 2.334 62 L HA 0.539 4.878 4.340 -0.001 0.000 0.273 62 L C 0.107 176.991 176.870 0.024 0.000 1.013 62 L CA -1.246 53.673 54.840 0.132 0.000 0.816 62 L CB 1.193 43.281 42.059 0.047 0.000 1.278 62 L HN 0.310 nan 8.230 nan 0.000 0.431 63 L N 1.889 123.109 121.223 -0.004 0.000 2.397 63 L HA 0.271 4.611 4.340 -0.001 0.000 0.271 63 L C -0.843 175.994 176.870 -0.057 0.000 1.148 63 L CA -0.073 54.777 54.840 0.016 0.000 0.825 63 L CB 0.311 42.393 42.059 0.038 0.000 1.117 63 L HN 0.371 nan 8.230 nan 0.000 0.456 64 Y N 2.794 123.141 120.300 0.079 0.000 2.323 64 Y HA 0.317 4.867 4.550 -0.001 0.000 0.331 64 Y C -1.734 174.184 175.900 0.031 0.000 1.092 64 Y CA -2.216 55.917 58.100 0.054 0.000 1.150 64 Y CB 0.853 39.362 38.460 0.082 0.000 1.200 64 Y HN 0.405 nan 8.280 nan 0.000 0.472 65 P HA 0.229 nan 4.420 nan 0.000 0.271 65 P C -0.786 176.579 177.300 0.109 0.000 1.216 65 P CA -0.230 62.935 63.100 0.108 0.000 0.776 65 P CB 1.013 32.752 31.700 0.066 0.000 0.881 66 R N 1.764 122.306 120.500 0.069 0.000 2.725 66 R HA 0.462 4.802 4.340 -0.001 0.000 0.277 66 R C -0.055 176.260 176.300 0.025 0.000 0.987 66 R CA -1.230 54.895 56.100 0.041 0.000 0.901 66 R CB 1.258 31.581 30.300 0.037 0.000 1.207 66 R HN 0.467 nan 8.270 nan 0.000 0.463 67 L N 1.701 122.932 121.223 0.013 0.000 2.506 67 L HA 0.130 4.469 4.340 -0.001 0.000 0.281 67 L C 1.077 177.953 176.870 0.010 0.000 1.228 67 L CA 0.011 54.857 54.840 0.009 0.000 0.850 67 L CB 0.208 42.269 42.059 0.004 0.000 1.110 67 L HN 0.640 nan 8.230 nan 0.000 0.496 68 A N 2.907 125.732 122.820 0.008 0.000 2.366 68 A HA 0.277 4.597 4.320 -0.001 0.000 0.249 68 A C 0.421 178.009 177.584 0.006 0.000 1.084 68 A CA -0.107 51.934 52.037 0.008 0.000 0.794 68 A CB 0.474 19.478 19.000 0.006 0.000 1.034 68 A HN 0.885 nan 8.150 nan 0.000 0.491 69 Q N -0.530 119.273 119.800 0.006 0.000 2.103 69 Q HA 0.181 4.521 4.340 -0.001 0.000 0.219 69 Q C -0.942 175.061 176.000 0.004 0.000 0.784 69 Q CA -0.096 55.709 55.803 0.005 0.000 1.014 69 Q CB 0.994 29.735 28.738 0.005 0.000 1.183 69 Q HN 0.821 nan 8.270 nan 0.000 0.469 70 D N -0.059 120.344 120.400 0.004 0.000 2.661 70 D HA 0.147 4.787 4.640 -0.001 0.000 0.228 70 D C 0.540 176.842 176.300 0.003 0.000 1.183 70 D CA -0.325 53.677 54.000 0.004 0.000 0.844 70 D CB 2.933 43.736 40.800 0.004 0.000 1.555 70 D HN -0.038 nan 8.370 nan 0.000 0.453 71 V N -0.573 119.342 119.914 0.002 0.000 3.506 71 V HA 0.294 4.414 4.120 -0.001 0.000 0.263 71 V C 0.653 176.747 176.094 0.000 0.000 1.203 71 V CA 0.329 62.629 62.300 0.001 0.000 1.133 71 V CB -0.310 31.514 31.823 0.000 0.000 0.802 71 V HN 0.351 nan 8.190 nan 0.000 0.459 72 E N 1.584 121.784 120.200 0.000 0.000 2.374 72 E HA 0.599 4.949 4.350 -0.001 0.000 0.260 72 E C 0.288 176.887 176.600 -0.001 0.000 1.101 72 E CA 0.036 56.435 56.400 -0.001 0.000 0.907 72 E CB 1.226 30.926 29.700 -0.001 0.000 1.014 72 E HN 0.546 nan 8.360 nan 0.000 0.427 73 A N 3.174 125.992 122.820 -0.002 0.000 2.445 73 A HA 0.232 4.552 4.320 -0.001 0.000 0.242 73 A C -2.008 175.574 177.584 -0.003 0.000 1.075 73 A CA -1.130 50.905 52.037 -0.003 0.000 0.777 73 A CB -0.365 18.633 19.000 -0.004 0.000 1.013 73 A HN 0.358 nan 8.150 nan 0.000 0.493 74 P HA 0.151 nan 4.420 nan 0.000 0.269 74 P C -1.077 176.219 177.300 -0.005 0.000 1.209 74 P CA 0.114 63.213 63.100 -0.002 0.000 0.776 74 P CB 0.703 32.402 31.700 -0.001 0.000 0.876 75 D N 1.356 121.752 120.400 -0.007 0.000 2.549 75 D HA 0.149 4.789 4.640 -0.001 0.000 0.251 75 D C 0.780 177.070 176.300 -0.016 0.000 1.153 75 D CA -0.482 53.509 54.000 -0.014 0.000 0.861 75 D CB 1.007 41.798 40.800 -0.014 0.000 1.207 75 D HN 0.249 nan 8.370 nan 0.000 0.543 76 T N -0.081 114.458 114.554 -0.024 0.000 3.129 76 T HA 0.101 4.450 4.350 -0.001 0.000 0.251 76 T C 0.956 175.618 174.700 -0.062 0.000 1.117 76 T CA -0.134 61.948 62.100 -0.029 0.000 1.034 76 T CB -0.318 68.543 68.868 -0.012 0.000 0.968 76 T HN 0.298 nan 8.240 nan 0.000 0.526 77 S N 0.653 116.315 115.700 -0.063 0.000 2.579 77 S HA 0.516 4.986 4.470 -0.001 0.000 0.275 77 S C 0.010 174.579 174.600 -0.051 0.000 1.345 77 S CA -0.445 57.710 58.200 -0.075 0.000 1.031 77 S CB 1.217 64.378 63.200 -0.064 0.000 0.892 77 S HN 0.416 nan 8.310 nan 0.000 0.529 78 T N 0.121 114.644 114.554 -0.051 0.000 2.731 78 T HA 0.545 4.895 4.350 -0.001 0.000 0.300 78 T C -2.128 172.573 174.700 0.001 0.000 1.283 78 T CA -0.677 61.412 62.100 -0.019 0.000 1.005 78 T CB 1.538 70.396 68.868 -0.017 0.000 1.420 78 T HN 0.981 nan 8.240 nan 0.000 0.503 79 E N 0.918 121.136 120.200 0.031 0.000 2.314 79 E HA 0.742 5.092 4.350 -0.001 0.000 0.272 79 E C -1.501 175.162 176.600 0.104 0.000 0.884 79 E CA -0.925 55.514 56.400 0.066 0.000 0.753 79 E CB 2.174 31.909 29.700 0.058 0.000 1.213 79 E HN 0.597 nan 8.360 nan 0.000 0.432 80 I N 4.264 124.937 120.570 0.171 0.000 2.607 80 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 80 I C -0.432 175.886 176.117 0.336 0.000 1.129 80 I CA -0.967 60.485 61.300 0.253 0.000 1.042 80 I CB 1.156 39.336 38.000 0.300 0.000 1.242 80 I HN 0.909 nan 8.210 nan 0.000 0.421 81 L N 7.688 129.069 121.223 0.263 0.000 3.737 81 L HA -0.280 4.059 4.340 -0.001 0.000 0.418 81 L C 1.147 178.043 176.870 0.044 0.000 1.216 81 L CA 0.832 55.781 54.840 0.182 0.000 0.915 81 L CB -2.105 40.135 42.059 0.301 0.000 1.834 81 L HN 1.162 nan 8.230 nan 0.000 0.943 82 G N -1.688 107.140 108.800 0.047 0.000 2.189 82 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.267 82 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.267 82 G C 0.281 175.167 174.900 -0.023 0.000 0.975 82 G CA 0.552 45.645 45.100 -0.011 0.000 0.644 82 G HN 0.613 nan 8.290 nan 0.000 0.537 83 H N 0.768 119.909 119.070 0.117 0.000 2.800 83 H HA 0.308 4.864 4.556 -0.001 0.000 0.291 83 H C 0.689 176.043 175.328 0.044 0.000 1.076 83 H CA 0.127 56.227 56.048 0.087 0.000 1.452 83 H CB 1.051 30.875 29.762 0.104 0.000 1.461 83 H HN 0.336 nan 8.280 nan 0.000 0.488 84 K N 4.947 125.425 120.400 0.130 0.000 2.339 84 K HA 0.243 4.562 4.320 -0.001 0.000 0.286 84 K C -0.036 176.577 176.600 0.022 0.000 1.050 84 K CA -0.341 55.980 56.287 0.057 0.000 0.956 84 K CB 0.269 32.784 32.500 0.025 0.000 0.990 84 K HN 0.613 nan 8.250 nan 0.000 0.475 85 I N 0.508 121.064 120.570 -0.023 0.000 2.892 85 I HA 0.323 4.492 4.170 -0.001 0.000 0.306 85 I C 0.616 176.651 176.117 -0.137 0.000 1.078 85 I CA -1.033 60.217 61.300 -0.083 0.000 1.032 85 I CB 2.066 40.005 38.000 -0.103 0.000 1.229 85 I HN 0.603 nan 8.210 nan 0.000 0.435 86 K N 2.736 123.010 120.400 -0.210 0.000 2.288 86 K HA 0.280 4.600 4.320 -0.001 0.000 0.201 86 K C 0.345 176.791 176.600 -0.258 0.000 1.048 86 K CA 1.160 57.269 56.287 -0.296 0.000 0.956 86 K CB 0.162 32.296 32.500 -0.609 0.000 0.746 86 K HN 0.872 nan 8.250 nan 0.000 0.461 87 A N 0.723 123.361 122.820 -0.303 0.000 2.610 87 A HA 0.406 4.726 4.320 -0.001 0.000 0.291 87 A C -2.733 174.533 177.584 -0.530 0.000 1.086 87 A CA -1.193 50.590 52.037 -0.424 0.000 0.677 87 A CB 1.462 20.089 19.000 -0.622 0.000 1.278 87 A HN 0.038 nan 8.150 nan 0.000 0.414 88 P HA 0.337 nan 4.420 nan 0.000 0.226 88 P C -1.113 176.136 177.300 -0.086 0.000 1.758 88 P CA 0.355 63.356 63.100 -0.165 0.000 0.896 88 P CB -1.240 30.440 31.700 -0.032 0.000 1.784 89 F N 0.021 119.926 119.950 -0.077 0.000 2.601 89 F HA 0.712 5.239 4.527 -0.001 0.000 0.309 89 F C -0.471 175.218 175.800 -0.186 0.000 1.089 89 F CA -2.175 55.724 58.000 -0.168 0.000 0.940 89 F CB 0.959 39.800 39.000 -0.266 0.000 1.273 89 F HN -0.130 nan 8.300 nan 0.000 0.450 90 I N 0.080 120.649 120.570 -0.002 0.000 3.206 90 I HA 0.751 4.921 4.170 -0.001 0.000 0.313 90 I C -1.007 175.070 176.117 -0.067 0.000 1.103 90 I CA -1.464 59.766 61.300 -0.117 0.000 0.985 90 I CB 2.137 39.934 38.000 -0.338 0.000 1.240 90 I HN 0.753 nan 8.210 nan 0.000 0.464 91 M N 3.328 122.888 119.600 -0.068 0.000 2.146 91 M HA 0.593 5.073 4.480 -0.001 0.000 0.357 91 M C -0.119 176.226 176.300 0.074 0.000 1.261 91 M CA -0.038 55.252 55.300 -0.016 0.000 1.106 91 M CB 0.790 33.390 32.600 -0.000 0.000 1.612 91 M HN 0.779 nan 8.290 nan 0.000 0.470 92 A N 7.435 130.321 122.820 0.110 0.000 2.386 92 A HA 0.587 4.907 4.320 -0.001 0.000 0.248 92 A C -2.383 175.268 177.584 0.112 0.000 1.082 92 A CA -1.154 51.021 52.037 0.231 0.000 0.789 92 A CB -0.770 18.349 19.000 0.198 0.000 1.025 92 A HN 0.692 nan 8.150 nan 0.000 0.490 93 P HA 0.356 nan 4.420 nan 0.000 0.276 93 P C -0.956 176.351 177.300 0.012 0.000 1.253 93 P CA 0.594 63.674 63.100 -0.033 0.000 0.766 93 P CB 0.433 32.020 31.700 -0.189 0.000 0.845 94 I N 2.306 122.957 120.570 0.134 0.000 2.569 94 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 94 I C 0.344 176.658 176.117 0.327 0.000 1.088 94 I CA -1.153 60.256 61.300 0.182 0.000 1.047 94 I CB 2.336 40.384 38.000 0.079 0.000 1.237 94 I HN 0.299 nan 8.210 nan 0.000 0.421 95 A N 4.729 127.748 122.820 0.333 0.000 2.366 95 A HA 0.624 4.944 4.320 -0.001 0.000 0.249 95 A C 0.926 178.808 177.584 0.497 0.000 1.084 95 A CA 0.447 52.747 52.037 0.437 0.000 0.794 95 A CB 0.279 19.632 19.000 0.588 0.000 1.034 95 A HN 1.703 nan 8.150 nan 0.000 0.491 96 A N 0.652 123.724 122.820 0.420 0.000 2.519 96 A HA -0.183 4.137 4.320 -0.001 0.000 0.297 96 A C 0.714 178.505 177.584 0.345 0.000 1.472 96 A CA 1.270 53.526 52.037 0.365 0.000 0.739 96 A CB -2.763 16.441 19.000 0.340 0.000 1.096 96 A HN 1.080 nan 8.150 nan 0.000 0.414 97 H N -0.483 118.633 119.070 0.077 0.000 2.489 97 H HA -0.040 4.515 4.556 -0.001 0.000 0.293 97 H C 2.312 177.682 175.328 0.071 0.000 1.066 97 H CA 0.682 56.774 56.048 0.073 0.000 1.305 97 H CB 0.181 29.969 29.762 0.043 0.000 1.386 97 H HN 0.768 nan 8.280 nan 0.000 0.551 98 G N 0.977 109.809 108.800 0.053 0.000 2.501 98 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.220 98 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.220 98 G C 1.633 176.708 174.900 0.293 0.000 1.114 98 G CA 0.240 45.311 45.100 -0.048 0.000 0.757 98 G HN 0.287 nan 8.290 nan 0.000 0.559 99 L N 0.026 121.454 121.223 0.342 0.000 2.201 99 L HA 0.019 4.359 4.340 -0.001 0.000 0.212 99 L C 3.152 180.270 176.870 0.414 0.000 1.105 99 L CA 0.922 55.900 54.840 0.230 0.000 0.775 99 L CB -0.158 41.939 42.059 0.065 0.000 0.913 99 L HN 0.325 nan 8.230 nan 0.000 0.440 100 A N -2.431 120.580 122.820 0.318 0.000 1.956 100 A HA 0.037 4.357 4.320 -0.001 0.000 0.212 100 A C 0.837 178.624 177.584 0.337 0.000 1.188 100 A CA 0.524 52.743 52.037 0.304 0.000 0.675 100 A CB 0.131 19.253 19.000 0.202 0.000 0.845 100 A HN 0.377 nan 8.150 nan 0.000 0.455 101 H N -1.353 117.828 119.070 0.186 0.000 3.085 101 H HA 0.168 4.723 4.556 -0.001 0.000 0.356 101 H C 0.884 176.281 175.328 0.115 0.000 1.178 101 H CA 0.488 56.620 56.048 0.140 0.000 1.214 101 H CB 1.536 31.365 29.762 0.112 0.000 1.881 101 H HN 0.198 nan 8.280 nan 0.000 0.538 102 T N -0.420 114.006 114.554 -0.212 0.000 2.881 102 T HA -0.179 4.171 4.350 -0.001 0.000 0.270 102 T C 1.652 176.390 174.700 0.062 0.000 1.068 102 T CA 1.857 63.919 62.100 -0.063 0.000 1.131 102 T CB -0.523 68.270 68.868 -0.124 0.000 0.871 102 T HN 0.610 nan 8.240 nan 0.000 0.479 103 T N -0.007 114.719 114.554 0.286 0.000 3.118 103 T HA 0.142 4.492 4.350 -0.001 0.000 0.260 103 T C 1.108 175.901 174.700 0.155 0.000 1.139 103 T CA 0.410 62.654 62.100 0.239 0.000 1.085 103 T CB -0.555 68.499 68.868 0.310 0.000 0.934 103 T HN 0.877 nan 8.240 nan 0.000 0.518 104 K N 0.812 121.320 120.400 0.180 0.000 2.102 104 K HA -0.394 3.926 4.320 -0.001 0.000 0.126 104 K C 0.747 177.409 176.600 0.103 0.000 1.412 104 K CA 1.891 58.246 56.287 0.113 0.000 0.569 104 K CB -1.427 31.036 32.500 -0.062 0.000 0.531 104 K HN 0.239 nan 8.250 nan 0.000 0.961 105 E N 0.679 120.838 120.200 -0.070 0.000 2.204 105 E HA -0.065 4.284 4.350 -0.001 0.000 0.195 105 E C 2.090 178.645 176.600 -0.075 0.000 0.990 105 E CA 1.674 57.945 56.400 -0.216 0.000 0.821 105 E CB -0.243 29.219 29.700 -0.396 0.000 0.750 105 E HN 0.529 nan 8.360 nan 0.000 0.477 106 A N 0.664 123.453 122.820 -0.053 0.000 1.933 106 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 106 A C 2.410 179.995 177.584 0.001 0.000 1.175 106 A CA 1.756 53.764 52.037 -0.047 0.000 0.628 106 A CB -1.191 17.777 19.000 -0.053 0.000 0.814 106 A HN 0.369 nan 8.150 nan 0.000 0.444 107 G N -1.042 107.800 108.800 0.069 0.000 2.421 107 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.216 107 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.216 107 G C 1.591 176.585 174.900 0.157 0.000 1.171 107 G CA 1.645 46.824 45.100 0.132 0.000 0.775 107 G HN 0.426 nan 8.290 nan 0.000 0.543 108 T N 1.832 116.481 114.554 0.159 0.000 2.684 108 T HA -0.040 4.309 4.350 -0.001 0.000 0.267 108 T C 2.805 177.579 174.700 0.123 0.000 1.036 108 T CA 1.659 63.863 62.100 0.173 0.000 1.148 108 T CB -0.440 68.608 68.868 0.300 0.000 0.863 108 T HN 0.375 nan 8.240 nan 0.000 0.436 109 A N 1.509 124.366 122.820 0.062 0.000 1.933 109 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 109 A C 2.303 179.893 177.584 0.010 0.000 1.175 109 A CA 1.856 53.904 52.037 0.019 0.000 0.628 109 A CB -0.615 18.366 19.000 -0.033 0.000 0.814 109 A HN 0.426 nan 8.150 nan 0.000 0.444 110 R N -0.474 120.014 120.500 -0.021 0.000 2.081 110 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 110 R C 2.312 178.640 176.300 0.048 0.000 1.131 110 R CA 1.463 57.489 56.100 -0.124 0.000 0.960 110 R CB -0.388 29.684 30.300 -0.380 0.000 0.856 110 R HN 0.457 nan 8.270 nan 0.000 0.436 111 A N 0.041 123.026 122.820 0.274 0.000 1.877 111 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 111 A C 2.250 180.067 177.584 0.390 0.000 1.186 111 A CA 1.557 53.895 52.037 0.503 0.000 0.620 111 A CB -0.551 18.700 19.000 0.419 0.000 0.822 111 A HN 0.222 nan 8.150 nan 0.000 0.443 112 V N -0.618 119.430 119.914 0.223 0.000 2.295 112 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 112 V C 2.807 179.014 176.094 0.188 0.000 1.049 112 V CA 2.337 64.744 62.300 0.178 0.000 1.024 112 V CB -0.728 31.145 31.823 0.082 0.000 0.648 112 V HN 0.631 nan 8.190 nan 0.000 0.447 113 S N -0.927 114.842 115.700 0.116 0.000 2.368 113 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 113 S C 2.018 176.683 174.600 0.109 0.000 1.029 113 S CA 1.346 59.586 58.200 0.067 0.000 0.988 113 S CB -0.241 62.960 63.200 0.001 0.000 0.838 113 S HN 0.628 nan 8.310 nan 0.000 0.462 114 E N 0.081 120.377 120.200 0.161 0.000 2.077 114 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 114 E C 1.767 178.606 176.600 0.398 0.000 0.989 114 E CA 0.998 57.534 56.400 0.228 0.000 0.800 114 E CB -0.421 29.429 29.700 0.251 0.000 0.746 114 E HN 0.673 nan 8.360 nan 0.000 0.452 115 F N 0.811 120.979 119.950 0.364 0.000 2.134 115 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 115 F C 1.296 177.152 175.800 0.093 0.000 1.097 115 F CA 1.898 60.031 58.000 0.222 0.000 1.264 115 F CB 0.158 39.175 39.000 0.029 0.000 1.001 115 F HN 0.130 nan 8.300 nan 0.000 0.479 116 G N 0.797 109.648 108.800 0.084 0.000 2.309 116 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.183 116 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.183 116 G C 0.068 174.961 174.900 -0.012 0.000 1.063 116 G CA 0.176 45.238 45.100 -0.062 0.000 0.768 116 G HN 0.669 nan 8.290 nan 0.000 0.490 117 T N -1.056 113.564 114.554 0.109 0.000 2.645 117 T HA 0.762 5.111 4.350 -0.001 0.000 0.273 117 T C -0.108 174.523 174.700 -0.114 0.000 0.960 117 T CA -0.586 61.514 62.100 -0.001 0.000 1.051 117 T CB 1.147 70.047 68.868 0.054 0.000 1.366 117 T HN 0.492 nan 8.240 nan 0.000 0.536 118 I N 2.258 122.677 120.570 -0.252 0.000 2.353 118 I HA 0.429 4.598 4.170 -0.001 0.000 0.293 118 I C -0.163 175.770 176.117 -0.307 0.000 0.992 118 I CA -0.656 60.386 61.300 -0.430 0.000 1.268 118 I CB 1.585 39.067 38.000 -0.863 0.000 1.387 118 I HN 0.523 nan 8.210 nan 0.000 0.478 119 M N 5.769 125.236 119.600 -0.221 0.000 2.157 119 M HA 0.322 4.802 4.480 -0.001 0.000 0.354 119 M C -0.677 175.578 176.300 -0.074 0.000 1.170 119 M CA 0.322 55.563 55.300 -0.098 0.000 1.060 119 M CB 1.067 33.649 32.600 -0.029 0.000 1.615 119 M HN 0.415 nan 8.290 nan 0.000 0.460 120 S N 6.029 121.722 115.700 -0.012 0.000 2.442 120 S HA 0.616 5.086 4.470 -0.001 0.000 0.297 120 S C -0.410 174.177 174.600 -0.023 0.000 1.131 120 S CA -0.603 57.628 58.200 0.051 0.000 1.092 120 S CB 0.297 63.576 63.200 0.132 0.000 0.998 120 S HN 0.686 nan 8.310 nan 0.000 0.478 121 I N 2.639 123.144 120.570 -0.109 0.000 2.312 121 I HA 0.226 4.395 4.170 -0.001 0.000 0.290 121 I C 0.598 176.453 176.117 -0.436 0.000 1.008 121 I CA -0.327 60.812 61.300 -0.267 0.000 1.226 121 I CB 1.481 39.291 38.000 -0.317 0.000 1.371 121 I HN 0.498 nan 8.210 nan 0.000 0.468 122 S N 4.534 120.068 115.700 -0.276 0.000 2.549 122 S HA 0.226 4.696 4.470 -0.001 0.000 0.283 122 S C 1.399 175.836 174.600 -0.271 0.000 1.320 122 S CA 0.002 58.056 58.200 -0.244 0.000 1.058 122 S CB 1.199 64.374 63.200 -0.041 0.000 0.882 122 S HN 0.738 nan 8.310 nan 0.000 0.498 123 A N 4.776 127.436 122.820 -0.267 0.000 2.024 123 A HA -0.050 4.270 4.320 -0.001 0.000 0.220 123 A C 1.253 178.991 177.584 0.255 0.000 1.164 123 A CA 1.191 53.221 52.037 -0.011 0.000 0.643 123 A CB -0.674 18.342 19.000 0.027 0.000 0.806 123 A HN 0.967 nan 8.150 nan 0.000 0.451 124 Y N 0.427 120.814 120.300 0.145 0.000 2.645 124 Y HA 0.169 4.718 4.550 -0.000 0.000 0.307 124 Y C 0.653 176.651 175.900 0.162 0.000 1.151 124 Y CA -0.909 57.305 58.100 0.191 0.000 1.291 124 Y CB 0.028 38.660 38.460 0.287 0.000 1.135 124 Y HN 0.122 nan 8.280 nan 0.000 0.523 125 S N 0.413 116.234 115.700 0.203 0.000 2.558 125 S HA -0.030 4.439 4.470 -0.001 0.000 0.288 125 S C 1.444 176.094 174.600 0.084 0.000 1.318 125 S CA 0.335 58.581 58.200 0.078 0.000 1.056 125 S CB 1.179 64.363 63.200 -0.026 0.000 0.853 125 S HN 0.711 nan 8.310 nan 0.000 0.505 126 G N 1.285 110.079 108.800 -0.009 0.000 2.603 126 G HA2 0.339 4.298 3.960 -0.001 0.000 0.214 126 G HA3 0.339 4.298 3.960 -0.001 0.000 0.214 126 G C 0.376 175.174 174.900 -0.170 0.000 1.140 126 G CA 0.362 45.380 45.100 -0.136 0.000 0.800 126 G HN 0.876 nan 8.290 nan 0.000 0.533 127 A N 0.722 123.462 122.820 -0.133 0.000 2.316 127 A HA 0.618 4.937 4.320 -0.001 0.000 0.284 127 A C 0.813 178.385 177.584 -0.020 0.000 1.115 127 A CA 0.107 52.084 52.037 -0.099 0.000 0.812 127 A CB 0.277 19.209 19.000 -0.114 0.000 1.064 127 A HN 0.420 nan 8.150 nan 0.000 0.489 128 T N -0.848 113.704 114.554 -0.003 0.000 2.860 128 T HA 0.230 4.580 4.350 -0.001 0.000 0.299 128 T C 0.788 175.545 174.700 0.095 0.000 1.045 128 T CA 0.211 62.349 62.100 0.063 0.000 1.071 128 T CB 0.188 69.084 68.868 0.047 0.000 0.985 128 T HN 0.586 nan 8.240 nan 0.000 0.537 129 F N 0.960 120.943 119.950 0.055 0.000 2.171 129 F HA -0.056 4.470 4.527 -0.001 0.000 0.300 129 F C 2.435 178.260 175.800 0.041 0.000 1.090 129 F CA 1.801 59.843 58.000 0.069 0.000 1.293 129 F CB -0.172 38.903 39.000 0.124 0.000 1.013 129 F HN 0.748 nan 8.300 nan 0.000 0.486 130 E N 1.002 121.161 120.200 -0.068 0.000 2.085 130 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 130 E C 1.941 178.410 176.600 -0.217 0.000 0.994 130 E CA 2.076 58.377 56.400 -0.164 0.000 0.801 130 E CB -0.349 29.338 29.700 -0.022 0.000 0.743 130 E HN 0.607 nan 8.360 nan 0.000 0.453 131 E N -0.218 119.896 120.200 -0.144 0.000 2.051 131 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 131 E C 2.291 178.779 176.600 -0.186 0.000 0.991 131 E CA 1.474 57.795 56.400 -0.133 0.000 0.799 131 E CB -0.238 29.410 29.700 -0.087 0.000 0.748 131 E HN 0.358 nan 8.360 nan 0.000 0.449 132 I N 0.598 121.030 120.570 -0.232 0.000 2.179 132 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 132 I C 2.651 178.567 176.117 -0.336 0.000 1.088 132 I CA 0.845 62.002 61.300 -0.239 0.000 1.357 132 I CB -0.386 37.517 38.000 -0.160 0.000 1.051 132 I HN 0.070 nan 8.210 nan 0.000 0.409 133 S N 0.477 115.798 115.700 -0.632 0.000 2.387 133 S HA -0.252 4.218 4.470 -0.001 0.000 0.230 133 S C 1.890 176.326 174.600 -0.275 0.000 1.035 133 S CA 1.841 59.698 58.200 -0.572 0.000 1.014 133 S CB -0.266 62.464 63.200 -0.783 0.000 0.836 133 S HN 0.457 nan 8.310 nan 0.000 0.466 134 E N -0.093 119.967 120.200 -0.233 0.000 2.072 134 E HA -0.049 4.301 4.350 -0.001 0.000 0.191 134 E C 2.337 178.846 176.600 -0.152 0.000 0.985 134 E CA 0.893 57.199 56.400 -0.157 0.000 0.801 134 E CB -0.592 29.030 29.700 -0.130 0.000 0.750 134 E HN 0.644 nan 8.360 nan 0.000 0.452 135 G N 1.231 109.937 108.800 -0.157 0.000 2.418 135 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 135 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 135 G C 1.579 176.396 174.900 -0.137 0.000 1.158 135 G CA 0.418 45.425 45.100 -0.154 0.000 0.771 135 G HN 0.084 nan 8.290 nan 0.000 0.545 136 L N -0.115 121.038 121.223 -0.117 0.000 2.083 136 L HA -0.041 4.299 4.340 -0.001 0.000 0.209 136 L C 1.508 178.339 176.870 -0.065 0.000 1.083 136 L CA 0.801 55.598 54.840 -0.072 0.000 0.752 136 L CB -0.443 41.589 42.059 -0.046 0.000 0.899 136 L HN 0.360 nan 8.230 nan 0.000 0.433 137 N N 0.174 118.826 118.700 -0.081 0.000 2.714 137 N HA -0.228 4.512 4.740 -0.001 0.000 0.252 137 N C 0.630 176.123 175.510 -0.028 0.000 1.014 137 N CA 1.004 54.015 53.050 -0.064 0.000 0.735 137 N CB -1.045 37.390 38.487 -0.088 0.000 0.924 137 N HN 0.595 nan 8.380 nan 0.000 0.540 138 G N -2.764 106.034 108.800 -0.003 0.000 2.195 138 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.246 138 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.246 138 G C 0.656 175.578 174.900 0.036 0.000 0.984 138 G CA 0.456 45.573 45.100 0.028 0.000 0.633 138 G HN 1.139 nan 8.290 nan 0.000 0.525 139 G N 1.106 109.916 108.800 0.016 0.000 2.554 139 G HA2 0.507 4.467 3.960 -0.001 0.000 0.238 139 G HA3 0.507 4.467 3.960 -0.001 0.000 0.238 139 G C -1.350 173.555 174.900 0.008 0.000 1.259 139 G CA 0.018 45.120 45.100 0.003 0.000 0.843 139 G HN 0.345 nan 8.290 nan 0.000 0.582 140 P HA 0.214 nan 4.420 nan 0.000 0.271 140 P C -0.615 176.620 177.300 -0.109 0.000 1.218 140 P CA -0.049 62.975 63.100 -0.126 0.000 0.780 140 P CB 1.071 32.467 31.700 -0.507 0.000 0.901 141 R N 2.127 122.649 120.500 0.037 0.000 2.626 141 R HA 0.469 4.808 4.340 -0.001 0.000 0.274 141 R C -1.877 174.652 176.300 0.381 0.000 1.031 141 R CA -0.527 55.639 56.100 0.110 0.000 0.898 141 R CB 0.445 30.860 30.300 0.193 0.000 1.222 141 R HN 0.324 nan 8.270 nan 0.000 0.455 142 W N 2.122 123.490 121.300 0.113 0.000 2.689 142 W HA 0.557 5.217 4.660 -0.001 0.000 0.340 142 W C -0.805 175.797 176.519 0.139 0.000 1.060 142 W CA -1.558 55.879 57.345 0.153 0.000 1.218 142 W CB 1.018 30.563 29.460 0.142 0.000 1.410 142 W HN 0.475 nan 8.180 nan 0.000 0.528 143 F N 3.019 123.106 119.950 0.229 0.000 2.426 143 F HA 0.253 4.780 4.527 -0.001 0.000 0.348 143 F C 0.422 176.233 175.800 0.018 0.000 1.124 143 F CA -0.640 57.414 58.000 0.091 0.000 1.008 143 F CB 1.137 40.157 39.000 0.032 0.000 1.139 143 F HN 0.090 nan 8.300 nan 0.000 0.452 144 Q N 7.617 127.322 119.800 -0.159 0.000 2.256 144 Q HA 0.448 4.788 4.340 -0.001 0.000 0.254 144 Q C -0.999 174.891 176.000 -0.184 0.000 0.916 144 Q CA -0.436 55.246 55.803 -0.202 0.000 0.932 144 Q CB 1.404 29.927 28.738 -0.359 0.000 1.207 144 Q HN 0.854 nan 8.270 nan 0.000 0.426 145 I N 0.460 120.924 120.570 -0.177 0.000 2.892 145 I HA 0.535 4.704 4.170 -0.001 0.000 0.306 145 I C -1.384 174.512 176.117 -0.368 0.000 1.078 145 I CA -1.164 60.047 61.300 -0.149 0.000 1.032 145 I CB 1.765 39.797 38.000 0.055 0.000 1.229 145 I HN 0.386 nan 8.210 nan 0.000 0.435 146 Y N 2.571 122.848 120.300 -0.038 0.000 2.453 146 Y HA 0.546 5.095 4.550 -0.001 0.000 0.326 146 Y C 0.230 176.140 175.900 0.016 0.000 1.186 146 Y CA -0.946 57.131 58.100 -0.038 0.000 1.200 146 Y CB 1.487 39.915 38.460 -0.053 0.000 1.247 146 Y HN 0.552 nan 8.280 nan 0.000 0.482 147 M N 2.710 122.422 119.600 0.187 0.000 2.220 147 M HA 0.459 4.938 4.480 -0.001 0.000 0.343 147 M C -0.304 176.067 176.300 0.119 0.000 1.470 147 M CA -0.353 55.016 55.300 0.115 0.000 1.161 147 M CB -0.421 32.228 32.600 0.082 0.000 1.737 147 M HN 0.656 nan 8.290 nan 0.000 0.464 148 A N 5.344 128.229 122.820 0.109 0.000 2.425 148 A HA 0.236 4.555 4.320 -0.001 0.000 0.249 148 A C 0.882 178.505 177.584 0.065 0.000 1.084 148 A CA -0.254 51.845 52.037 0.103 0.000 0.781 148 A CB 0.288 19.355 19.000 0.112 0.000 1.019 148 A HN 0.989 nan 8.150 nan 0.000 0.490 149 K N 0.361 120.796 120.400 0.059 0.000 2.097 149 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 149 K C 0.086 176.703 176.600 0.029 0.000 1.049 149 K CA 1.311 57.621 56.287 0.039 0.000 0.933 149 K CB 0.060 32.580 32.500 0.034 0.000 0.717 149 K HN 0.779 nan 8.250 nan 0.000 0.442 150 D N 0.719 121.141 120.400 0.037 0.000 2.313 150 D HA -0.019 4.620 4.640 -0.001 0.000 0.239 150 D C 0.152 176.458 176.300 0.010 0.000 1.142 150 D CA -0.195 53.820 54.000 0.025 0.000 0.847 150 D CB 1.409 42.232 40.800 0.038 0.000 1.082 150 D HN -0.002 nan 8.370 nan 0.000 0.480 151 D N 2.634 123.026 120.400 -0.014 0.000 2.158 151 D HA -0.262 4.378 4.640 -0.001 0.000 0.197 151 D C 1.538 177.799 176.300 -0.064 0.000 0.995 151 D CA 1.402 55.374 54.000 -0.047 0.000 0.846 151 D CB 0.336 41.096 40.800 -0.066 0.000 0.941 151 D HN 0.342 nan 8.370 nan 0.000 0.456 152 Q N 0.274 120.048 119.800 -0.044 0.000 2.135 152 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 152 Q C 2.029 177.985 176.000 -0.072 0.000 0.981 152 Q CA 1.688 57.460 55.803 -0.052 0.000 0.856 152 Q CB -0.225 28.502 28.738 -0.019 0.000 0.902 152 Q HN 0.465 nan 8.270 nan 0.000 0.425 153 Q N -0.684 119.103 119.800 -0.021 0.000 2.167 153 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 153 Q C 1.681 177.578 176.000 -0.172 0.000 0.970 153 Q CA 1.168 56.960 55.803 -0.018 0.000 0.855 153 Q CB 0.039 28.899 28.738 0.203 0.000 0.911 153 Q HN 0.445 nan 8.270 nan 0.000 0.438 154 N N 0.447 119.088 118.700 -0.099 0.000 2.142 154 N HA -0.092 4.648 4.740 -0.001 0.000 0.186 154 N C 1.540 176.943 175.510 -0.177 0.000 1.023 154 N CA 0.980 53.962 53.050 -0.113 0.000 0.852 154 N CB -0.119 38.331 38.487 -0.062 0.000 0.998 154 N HN 0.202 nan 8.380 nan 0.000 0.424 155 R N 0.841 121.234 120.500 -0.177 0.000 2.083 155 R HA -0.110 4.229 4.340 -0.001 0.000 0.237 155 R C 1.354 177.510 176.300 -0.240 0.000 1.137 155 R CA 1.384 57.375 56.100 -0.182 0.000 0.951 155 R CB -0.221 29.986 30.300 -0.154 0.000 0.851 155 R HN 0.242 nan 8.270 nan 0.000 0.434 156 D N 0.645 120.845 120.400 -0.334 0.000 2.092 156 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 156 D C 1.825 177.772 176.300 -0.587 0.000 0.994 156 D CA 1.084 54.796 54.000 -0.480 0.000 0.828 156 D CB -0.230 40.119 40.800 -0.751 0.000 0.963 156 D HN 0.200 nan 8.370 nan 0.000 0.450 157 I N 0.263 120.420 120.570 -0.687 0.000 2.439 157 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 157 I C 2.091 177.968 176.117 -0.400 0.000 1.139 157 I CA 0.552 61.555 61.300 -0.495 0.000 1.438 157 I CB 0.155 38.012 38.000 -0.237 0.000 1.085 157 I HN -0.047 nan 8.210 nan 0.000 0.427 158 L N 0.186 121.232 121.223 -0.294 0.000 2.093 158 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 158 L C 2.066 178.790 176.870 -0.244 0.000 1.085 158 L CA 1.169 55.870 54.840 -0.231 0.000 0.755 158 L CB -0.778 41.200 42.059 -0.136 0.000 0.904 158 L HN 0.246 nan 8.230 nan 0.000 0.435 159 D N -0.171 120.090 120.400 -0.232 0.000 2.117 159 D HA -0.220 4.420 4.640 -0.001 0.000 0.197 159 D C 1.990 178.142 176.300 -0.246 0.000 0.987 159 D CA 1.228 55.110 54.000 -0.197 0.000 0.829 159 D CB -0.012 40.691 40.800 -0.162 0.000 0.961 159 D HN 0.276 nan 8.370 nan 0.000 0.460 160 E N 1.131 121.142 120.200 -0.316 0.000 2.058 160 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 160 E C 1.895 178.165 176.600 -0.551 0.000 0.997 160 E CA 1.757 57.937 56.400 -0.367 0.000 0.801 160 E CB -0.348 29.149 29.700 -0.338 0.000 0.746 160 E HN 0.150 nan 8.360 nan 0.000 0.450 161 A N 0.740 123.109 122.820 -0.752 0.000 1.865 161 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 161 A C 2.168 179.545 177.584 -0.346 0.000 1.191 161 A CA 2.081 53.654 52.037 -0.773 0.000 0.623 161 A CB -0.590 18.016 19.000 -0.656 0.000 0.826 161 A HN 0.259 nan 8.150 nan 0.000 0.444 162 K N -0.229 120.024 120.400 -0.245 0.000 2.057 162 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 162 K C 2.348 178.873 176.600 -0.125 0.000 1.049 162 K CA 1.557 57.764 56.287 -0.134 0.000 0.931 162 K CB -0.230 32.207 32.500 -0.104 0.000 0.714 162 K HN 0.429 nan 8.250 nan 0.000 0.440 163 S N 1.336 116.936 115.700 -0.165 0.000 2.399 163 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 163 S C 0.892 175.396 174.600 -0.161 0.000 1.022 163 S CA 1.281 59.402 58.200 -0.131 0.000 0.983 163 S CB -0.130 62.993 63.200 -0.127 0.000 0.803 163 S HN 0.266 nan 8.310 nan 0.000 0.480 164 D N 0.346 120.549 120.400 -0.328 0.000 2.328 164 D HA 0.252 4.892 4.640 -0.001 0.000 0.226 164 D C 1.316 177.540 176.300 -0.127 0.000 1.066 164 D CA 0.494 54.157 54.000 -0.560 0.000 0.861 164 D CB -0.204 39.820 40.800 -1.293 0.000 0.912 164 D HN 0.421 nan 8.370 nan 0.000 0.521 165 G N 0.539 109.325 108.800 -0.023 0.000 2.160 165 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.251 165 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.251 165 G C 0.569 175.555 174.900 0.142 0.000 1.008 165 G CA 0.148 45.300 45.100 0.087 0.000 0.724 165 G HN 0.599 nan 8.290 nan 0.000 0.514 166 A N -0.132 122.757 122.820 0.115 0.000 2.498 166 A HA 0.636 4.956 4.320 -0.001 0.000 0.239 166 A C 1.497 179.214 177.584 0.222 0.000 1.068 166 A CA 1.438 53.608 52.037 0.222 0.000 0.766 166 A CB 0.301 19.421 19.000 0.199 0.000 1.003 166 A HN 1.503 nan 8.150 nan 0.000 0.497 167 T N -1.404 113.365 114.554 0.359 0.000 3.044 167 T HA 0.588 4.937 4.350 -0.001 0.000 0.260 167 T C 0.231 175.004 174.700 0.123 0.000 1.019 167 T CA 0.507 62.795 62.100 0.313 0.000 0.921 167 T CB -0.117 69.072 68.868 0.536 0.000 1.053 167 T HN 1.774 nan 8.240 nan 0.000 0.533 168 A N 0.968 123.773 122.820 -0.025 0.000 2.612 168 A HA 0.685 5.005 4.320 -0.001 0.000 0.293 168 A C -1.665 175.886 177.584 -0.055 0.000 1.075 168 A CA -0.900 50.969 52.037 -0.279 0.000 0.680 168 A CB 1.055 19.442 19.000 -1.022 0.000 1.279 168 A HN 0.206 nan 8.150 nan 0.000 0.411 169 I N 1.241 121.805 120.570 -0.011 0.000 2.412 169 I HA 0.423 4.593 4.170 -0.001 0.000 0.296 169 I C -0.535 175.647 176.117 0.109 0.000 0.987 169 I CA -0.511 60.835 61.300 0.076 0.000 1.180 169 I CB 1.307 39.330 38.000 0.038 0.000 1.340 169 I HN 0.511 nan 8.210 nan 0.000 0.455 170 I N 6.474 127.098 120.570 0.090 0.000 2.330 170 I HA 0.195 4.364 4.170 -0.001 0.000 0.286 170 I C -0.376 175.695 176.117 -0.078 0.000 1.025 170 I CA -0.646 60.661 61.300 0.012 0.000 1.197 170 I CB 1.381 39.279 38.000 -0.170 0.000 1.358 170 I HN 0.265 nan 8.210 nan 0.000 0.467 171 L N 7.220 128.426 121.223 -0.028 0.000 2.268 171 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 171 L C 0.120 176.940 176.870 -0.083 0.000 1.064 171 L CA 0.443 55.250 54.840 -0.054 0.000 0.824 171 L CB 0.781 42.842 42.059 0.003 0.000 1.202 171 L HN 0.462 nan 8.230 nan 0.000 0.433 172 T N 5.045 119.491 114.554 -0.180 0.000 2.794 172 T HA 0.337 4.687 4.350 -0.001 0.000 0.296 172 T C 1.287 175.994 174.700 0.011 0.000 0.949 172 T CA 0.245 62.260 62.100 -0.141 0.000 1.101 172 T CB 1.464 70.121 68.868 -0.353 0.000 0.905 172 T HN 0.754 nan 8.240 nan 0.000 0.516 173 A N 3.285 126.153 122.820 0.081 0.000 2.119 173 A HA 0.072 4.392 4.320 -0.001 0.000 0.217 173 A C 0.707 178.356 177.584 0.107 0.000 1.153 173 A CA 0.675 52.774 52.037 0.102 0.000 0.692 173 A CB 0.113 19.183 19.000 0.117 0.000 0.799 173 A HN 0.754 nan 8.150 nan 0.000 0.458 174 D N -0.514 119.945 120.400 0.098 0.000 2.505 174 D HA 0.465 5.104 4.640 -0.001 0.000 0.249 174 D C -0.704 175.601 176.300 0.008 0.000 1.082 174 D CA -0.074 53.958 54.000 0.053 0.000 0.839 174 D CB 1.880 42.727 40.800 0.077 0.000 1.317 174 D HN 0.030 nan 8.370 nan 0.000 0.497 175 S N 0.149 115.827 115.700 -0.036 0.000 2.738 175 S HA 0.735 5.205 4.470 -0.001 0.000 0.284 175 S C -0.192 174.280 174.600 -0.214 0.000 1.146 175 S CA -0.099 57.992 58.200 -0.182 0.000 0.997 175 S CB 1.279 64.392 63.200 -0.146 0.000 1.081 175 S HN 0.663 nan 8.310 nan 0.000 0.553 181 R N 0.884 121.356 120.500 -0.046 0.000 2.536 181 R HA 0.398 4.737 4.340 -0.001 0.000 0.279 181 R C -0.516 175.746 176.300 -0.063 0.000 1.001 181 R CA -0.640 55.427 56.100 -0.055 0.000 1.027 181 R CB 1.032 31.316 30.300 -0.027 0.000 1.096 181 R HN -0.067 nan 8.270 nan 0.000 0.502 192 P HA 0.078 nan 4.420 nan 0.000 0.227 192 P C -0.327 176.703 177.300 -0.450 0.000 1.161 192 P CA 0.957 63.695 63.100 -0.602 0.000 0.788 192 P CB 0.419 31.715 31.700 -0.673 0.000 0.822 193 F N -1.266 118.518 119.950 -0.277 0.000 2.654 193 F HA 0.799 5.326 4.527 -0.001 0.000 0.334 193 F C 0.673 176.456 175.800 -0.028 0.000 1.078 193 F CA -1.708 56.201 58.000 -0.153 0.000 0.986 193 F CB -0.015 38.879 39.000 -0.176 0.000 1.362 193 F HN -0.135 nan 8.300 nan 0.000 0.498 194 G N -0.295 108.666 108.800 0.268 0.000 2.531 194 G HA2 0.575 4.535 3.960 -0.001 0.000 0.281 194 G HA3 0.575 4.535 3.960 -0.001 0.000 0.281 194 G C -1.214 173.793 174.900 0.179 0.000 1.382 194 G CA -1.060 44.136 45.100 0.161 0.000 1.045 194 G HN 0.567 nan 8.290 nan 0.000 0.533 195 M N 1.503 121.149 119.600 0.077 0.000 1.949 195 M HA 0.233 4.713 4.480 -0.001 0.000 0.234 195 M C -1.903 174.429 176.300 0.052 0.000 0.855 195 M CA -1.399 53.953 55.300 0.086 0.000 0.800 195 M CB 2.965 35.594 32.600 0.048 0.000 1.697 195 M HN 0.286 nan 8.290 nan 0.000 0.357 196 P HA -0.137 nan 4.420 nan 0.000 0.218 196 P C 1.271 178.616 177.300 0.076 0.000 1.148 196 P CA 1.500 64.629 63.100 0.048 0.000 0.822 196 P CB 0.339 32.069 31.700 0.050 0.000 0.784 197 I N -0.190 120.459 120.570 0.131 0.000 2.315 197 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 197 I C 2.469 178.696 176.117 0.183 0.000 1.117 197 I CA 1.461 62.892 61.300 0.218 0.000 1.404 197 I CB -0.486 37.699 38.000 0.309 0.000 1.071 197 I HN -0.100 nan 8.210 nan 0.000 0.419 198 V N -2.045 117.902 119.914 0.055 0.000 2.725 198 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 198 V C 2.299 178.066 176.094 -0.545 0.000 1.058 198 V CA 0.983 63.098 62.300 -0.308 0.000 1.080 198 V CB -0.757 31.012 31.823 -0.090 0.000 0.713 198 V HN 0.260 nan 8.190 nan 0.000 0.465 199 Q N 0.955 120.618 119.800 -0.227 0.000 2.170 199 Q HA -0.139 4.201 4.340 -0.001 0.000 0.203 199 Q C 2.382 178.299 176.000 -0.138 0.000 0.976 199 Q CA 1.797 57.494 55.803 -0.177 0.000 0.858 199 Q CB -0.636 28.052 28.738 -0.082 0.000 0.907 199 Q HN 0.630 nan 8.270 nan 0.000 0.433 200 R N -0.806 119.649 120.500 -0.075 0.000 2.117 200 R HA -0.208 4.132 4.340 -0.001 0.000 0.243 200 R C 1.650 177.989 176.300 0.066 0.000 1.143 200 R CA 1.965 58.082 56.100 0.028 0.000 0.968 200 R CB -0.179 30.190 30.300 0.115 0.000 0.863 200 R HN 0.600 nan 8.270 nan 0.000 0.444 201 Y N -3.722 116.597 120.300 0.032 0.000 2.430 201 Y HA 0.295 4.845 4.550 -0.001 0.000 0.248 201 Y C 1.405 177.315 175.900 0.018 0.000 1.108 201 Y CA -0.299 57.812 58.100 0.019 0.000 1.264 201 Y CB -0.212 38.255 38.460 0.012 0.000 1.172 201 Y HN -0.145 nan 8.280 nan 0.000 0.520 202 L N 0.572 121.614 121.223 -0.302 0.000 2.446 202 L HA 0.141 4.480 4.340 -0.001 0.000 0.219 202 L C 1.012 177.838 176.870 -0.073 0.000 1.116 202 L CA 0.006 54.749 54.840 -0.162 0.000 0.844 202 L CB -0.118 41.791 42.059 -0.250 0.000 0.970 202 L HN 0.052 nan 8.230 nan 0.000 0.457 203 R N 0.816 121.278 120.500 -0.062 0.000 2.538 203 R HA 0.136 4.475 4.340 -0.001 0.000 0.282 203 R C 1.097 177.390 176.300 -0.011 0.000 1.009 203 R CA 1.159 57.239 56.100 -0.033 0.000 1.063 203 R CB 0.070 30.359 30.300 -0.019 0.000 0.945 203 R HN 0.297 nan 8.270 nan 0.000 0.414 204 G N 2.254 111.046 108.800 -0.013 0.000 2.205 204 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.261 204 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.261 204 G C 0.166 175.065 174.900 -0.002 0.000 0.980 204 G CA 0.628 45.725 45.100 -0.005 0.000 0.632 204 G HN 0.973 nan 8.290 nan 0.000 0.533 205 T N -2.459 112.093 114.554 -0.004 0.000 2.934 205 T HA 0.791 5.141 4.350 -0.001 0.000 0.283 205 T C 1.600 176.292 174.700 -0.013 0.000 1.005 205 T CA 0.410 62.509 62.100 -0.001 0.000 1.041 205 T CB 1.851 70.727 68.868 0.014 0.000 1.042 205 T HN 1.366 nan 8.240 nan 0.000 0.505 206 A N 0.935 123.749 122.820 -0.010 0.000 1.940 206 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 206 A C 2.064 179.631 177.584 -0.029 0.000 1.176 206 A CA 1.650 53.676 52.037 -0.017 0.000 0.631 206 A CB -1.073 17.920 19.000 -0.011 0.000 0.814 206 A HN 0.919 nan 8.150 nan 0.000 0.446 207 E N -0.360 119.826 120.200 -0.023 0.000 2.209 207 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 207 E C 1.877 178.433 176.600 -0.073 0.000 0.993 207 E CA 1.087 57.466 56.400 -0.035 0.000 0.819 207 E CB -0.440 29.256 29.700 -0.007 0.000 0.745 207 E HN 0.577 nan 8.360 nan 0.000 0.477 208 G N -0.787 107.968 108.800 -0.074 0.000 2.880 208 G HA2 0.056 4.016 3.960 -0.001 0.000 0.209 208 G HA3 0.056 4.016 3.960 -0.001 0.000 0.209 208 G C 0.614 175.458 174.900 -0.094 0.000 1.157 208 G CA -0.248 44.791 45.100 -0.101 0.000 0.779 208 G HN 0.089 nan 8.290 nan 0.000 0.539 216 G N 0.375 109.226 108.800 0.084 0.000 2.679 216 G HA2 0.117 4.077 3.960 -0.001 0.000 0.212 216 G HA3 0.117 4.077 3.960 -0.001 0.000 0.212 216 G C 1.551 176.471 174.900 0.033 0.000 1.137 216 G CA 0.956 46.081 45.100 0.042 0.000 0.787 216 G HN 0.434 nan 8.290 nan 0.000 0.534 217 A N 0.417 123.261 122.820 0.040 0.000 2.119 217 A HA 0.319 4.639 4.320 -0.001 0.000 0.216 217 A C 1.769 179.397 177.584 0.074 0.000 1.152 217 A CA 1.019 53.088 52.037 0.053 0.000 0.708 217 A CB -0.174 18.862 19.000 0.060 0.000 0.805 217 A HN 0.537 nan 8.150 nan 0.000 0.460 218 S N -0.080 115.664 115.700 0.073 0.000 2.578 218 S HA 0.517 4.987 4.470 -0.001 0.000 0.283 218 S C -0.376 174.251 174.600 0.045 0.000 1.195 218 S CA -0.891 57.354 58.200 0.076 0.000 1.050 218 S CB 1.083 64.328 63.200 0.076 0.000 1.012 218 S HN 0.309 nan 8.310 nan 0.000 0.511 219 K N 1.674 122.106 120.400 0.053 0.000 2.436 219 K HA 0.056 4.376 4.320 -0.001 0.000 0.275 219 K C 0.942 177.558 176.600 0.028 0.000 0.999 219 K CA -0.417 55.893 56.287 0.038 0.000 0.980 219 K CB 0.307 32.833 32.500 0.043 0.000 0.919 219 K HN 0.553 nan 8.250 nan 0.000 0.484 220 Q N 1.530 121.339 119.800 0.016 0.000 2.119 220 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 220 Q C 0.162 176.173 176.000 0.019 0.000 0.972 220 Q CA 1.475 57.281 55.803 0.004 0.000 0.847 220 Q CB -0.040 28.699 28.738 0.001 0.000 0.903 220 Q HN 0.356 nan 8.270 nan 0.000 0.433 221 K N 0.111 120.529 120.400 0.030 0.000 2.501 221 K HA 0.393 4.713 4.320 -0.001 0.000 0.252 221 K C -0.822 175.804 176.600 0.043 0.000 0.934 221 K CA -0.511 55.800 56.287 0.040 0.000 0.797 221 K CB 1.476 33.996 32.500 0.033 0.000 1.270 221 K HN 0.055 nan 8.250 nan 0.000 0.431 222 I N 0.167 120.767 120.570 0.051 0.000 2.834 222 I HA 0.613 4.783 4.170 -0.001 0.000 0.305 222 I C -0.125 176.014 176.117 0.037 0.000 1.008 222 I CA -0.466 60.862 61.300 0.046 0.000 1.273 222 I CB 1.768 39.799 38.000 0.052 0.000 1.432 222 I HN 0.660 nan 8.210 nan 0.000 0.557 223 S N 1.979 117.697 115.700 0.031 0.000 2.689 223 S HA 0.604 5.074 4.470 -0.001 0.000 0.306 223 S C -2.146 172.469 174.600 0.024 0.000 1.104 223 S CA -1.385 56.829 58.200 0.024 0.000 0.973 223 S CB 1.668 64.880 63.200 0.019 0.000 1.121 223 S HN 0.539 nan 8.310 nan 0.000 0.523 224 P HA -0.087 nan 4.420 nan 0.000 0.216 224 P C 1.548 178.858 177.300 0.017 0.000 1.150 224 P CA 1.041 64.152 63.100 0.018 0.000 0.843 224 P CB 0.035 31.743 31.700 0.014 0.000 0.787 225 R N -0.114 120.396 120.500 0.017 0.000 2.096 225 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 225 R C 1.617 177.932 176.300 0.025 0.000 1.127 225 R CA 1.770 57.881 56.100 0.019 0.000 0.968 225 R CB -0.597 29.713 30.300 0.017 0.000 0.861 225 R HN 0.113 nan 8.270 nan 0.000 0.440 226 D N 0.471 120.887 120.400 0.026 0.000 2.097 226 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 226 D C 1.935 178.253 176.300 0.031 0.000 0.989 226 D CA 1.361 55.379 54.000 0.030 0.000 0.827 226 D CB -0.190 40.630 40.800 0.033 0.000 0.966 226 D HN 0.334 nan 8.370 nan 0.000 0.456 227 I N 1.027 121.613 120.570 0.027 0.000 2.226 227 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 227 I C 2.510 178.636 176.117 0.016 0.000 1.100 227 I CA 1.081 62.394 61.300 0.021 0.000 1.374 227 I CB -0.229 37.782 38.000 0.019 0.000 1.057 227 I HN 0.017 nan 8.210 nan 0.000 0.413 228 E N 1.187 121.396 120.200 0.016 0.000 2.077 228 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 228 E C 2.006 178.624 176.600 0.029 0.000 0.989 228 E CA 1.345 57.750 56.400 0.010 0.000 0.800 228 E CB 0.068 29.773 29.700 0.008 0.000 0.746 228 E HN 0.506 nan 8.360 nan 0.000 0.452 229 E N 0.176 120.413 120.200 0.061 0.000 2.051 229 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 229 E C 2.167 178.870 176.600 0.171 0.000 0.991 229 E CA 1.063 57.545 56.400 0.137 0.000 0.799 229 E CB -0.005 29.749 29.700 0.089 0.000 0.748 229 E HN 0.335 nan 8.360 nan 0.000 0.449 230 I N 1.077 121.696 120.570 0.081 0.000 2.252 230 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 230 I C 2.501 178.638 176.117 0.033 0.000 1.102 230 I CA 1.085 62.419 61.300 0.057 0.000 1.385 230 I CB -1.437 36.579 38.000 0.027 0.000 1.064 230 I HN 0.023 nan 8.210 nan 0.000 0.414 231 A N 0.923 123.745 122.820 0.004 0.000 1.972 231 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 231 A C 2.464 180.009 177.584 -0.065 0.000 1.169 231 A CA 1.765 53.781 52.037 -0.034 0.000 0.635 231 A CB -1.230 17.744 19.000 -0.043 0.000 0.810 231 A HN 0.443 nan 8.150 nan 0.000 0.446 232 G N -1.964 106.782 108.800 -0.090 0.000 2.448 232 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.218 232 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.218 232 G C 1.182 175.852 174.900 -0.384 0.000 1.135 232 G CA 1.121 46.070 45.100 -0.251 0.000 0.784 232 G HN 0.733 nan 8.290 nan 0.000 0.543 233 H N -0.763 118.283 119.070 -0.040 0.000 2.827 233 H HA 0.157 4.712 4.556 -0.001 0.000 0.269 233 H C 2.505 177.800 175.328 -0.056 0.000 1.031 233 H CA 0.533 56.553 56.048 -0.046 0.000 1.202 233 H CB 0.835 30.569 29.762 -0.046 0.000 1.511 233 H HN 0.415 nan 8.280 nan 0.000 0.517 234 S N -0.439 115.276 115.700 0.024 0.000 2.414 234 S HA 0.013 4.482 4.470 -0.001 0.000 0.227 234 S C 2.123 176.704 174.600 -0.031 0.000 1.022 234 S CA 0.592 58.785 58.200 -0.012 0.000 0.958 234 S CB -0.345 62.840 63.200 -0.024 0.000 0.797 234 S HN 0.540 nan 8.310 nan 0.000 0.493 235 G N 0.991 109.767 108.800 -0.039 0.000 2.187 235 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.261 235 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.261 235 G C -0.130 174.746 174.900 -0.040 0.000 1.000 235 G CA 0.920 45.995 45.100 -0.042 0.000 0.718 235 G HN 0.600 nan 8.290 nan 0.000 0.519 236 L N -0.164 121.032 121.223 -0.046 0.000 2.424 236 L HA 0.500 4.839 4.340 -0.001 0.000 0.258 236 L C -2.159 174.665 176.870 -0.077 0.000 0.995 236 L CA -2.600 52.211 54.840 -0.049 0.000 0.821 236 L CB 2.563 44.601 42.059 -0.035 0.000 1.383 236 L HN -0.181 nan 8.230 nan 0.000 0.410 237 P HA 0.058 nan 4.420 nan 0.000 0.265 237 P C -0.891 176.302 177.300 -0.178 0.000 1.193 237 P CA -0.038 62.959 63.100 -0.173 0.000 0.765 237 P CB 0.806 32.373 31.700 -0.222 0.000 0.823 238 V N 5.016 124.819 119.914 -0.184 0.000 2.384 238 V HA 0.296 4.415 4.120 -0.001 0.000 0.287 238 V C 0.115 176.113 176.094 -0.160 0.000 1.020 238 V CA -0.423 61.817 62.300 -0.101 0.000 0.850 238 V CB 0.377 32.168 31.823 -0.053 0.000 0.987 238 V HN 0.339 nan 8.190 nan 0.000 0.436 239 F N 3.513 123.436 119.950 -0.044 0.000 2.396 239 F HA 0.452 4.978 4.527 -0.001 0.000 0.343 239 F C 0.381 176.217 175.800 0.060 0.000 1.104 239 F CA -0.411 57.626 58.000 0.061 0.000 1.161 239 F CB 1.561 40.693 39.000 0.220 0.000 1.146 239 F HN 0.173 nan 8.300 nan 0.000 0.522 240 V N 4.309 124.365 119.914 0.237 0.000 2.364 240 V HA 0.240 4.359 4.120 -0.001 0.000 0.272 240 V C -0.089 176.131 176.094 0.209 0.000 1.036 240 V CA -0.914 61.483 62.300 0.161 0.000 0.880 240 V CB 1.162 33.048 31.823 0.106 0.000 0.991 240 V HN 0.612 nan 8.190 nan 0.000 0.460 241 K N 3.444 123.904 120.400 0.100 0.000 2.185 241 K HA 0.646 4.966 4.320 -0.001 0.000 0.269 241 K C 0.759 177.414 176.600 0.090 0.000 0.987 241 K CA 0.387 56.684 56.287 0.015 0.000 0.865 241 K CB 1.269 33.518 32.500 -0.418 0.000 1.090 241 K HN 0.885 nan 8.250 nan 0.000 0.450 242 G N 3.862 112.682 108.800 0.033 0.000 2.175 242 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.182 242 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.182 242 G C -0.079 174.824 174.900 0.005 0.000 1.003 242 G CA -0.437 44.607 45.100 -0.093 0.000 0.666 242 G HN 0.489 nan 8.290 nan 0.000 0.506 243 I N 1.178 121.795 120.570 0.078 0.000 2.618 243 I HA 0.192 4.362 4.170 -0.001 0.000 0.284 243 I C 1.041 177.210 176.117 0.087 0.000 1.146 243 I CA 0.763 62.123 61.300 0.101 0.000 1.425 243 I CB 1.165 39.246 38.000 0.135 0.000 1.383 243 I HN 0.190 nan 8.210 nan 0.000 0.562 244 Q N 4.023 123.880 119.800 0.095 0.000 2.143 244 Q HA 0.138 4.477 4.340 -0.001 0.000 0.242 244 Q C 0.070 176.136 176.000 0.111 0.000 0.790 244 Q CA 0.137 55.993 55.803 0.088 0.000 0.954 244 Q CB 1.259 30.037 28.738 0.066 0.000 1.155 244 Q HN 0.595 nan 8.270 nan 0.000 0.474 245 H N 1.986 121.077 119.070 0.035 0.000 2.529 245 H HA 0.213 4.768 4.556 -0.001 0.000 0.348 245 H C -1.906 173.440 175.328 0.030 0.000 1.079 245 H CA -1.771 54.293 56.048 0.027 0.000 1.198 245 H CB 2.481 32.257 29.762 0.023 0.000 1.521 245 H HN -0.219 nan 8.280 nan 0.000 0.514 246 P HA -0.153 nan 4.420 nan 0.000 0.218 246 P C 1.120 178.502 177.300 0.138 0.000 1.148 246 P CA 0.993 64.089 63.100 -0.006 0.000 0.822 246 P CB 0.651 32.286 31.700 -0.108 0.000 0.784 247 E N 0.261 120.679 120.200 0.364 0.000 2.106 247 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 247 E C 1.641 178.331 176.600 0.151 0.000 0.984 247 E CA 1.202 57.748 56.400 0.243 0.000 0.806 247 E CB -0.742 29.098 29.700 0.232 0.000 0.750 247 E HN 0.058 nan 8.360 nan 0.000 0.458 248 D N -0.259 120.246 120.400 0.174 0.000 2.144 248 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 248 D C 1.717 178.072 176.300 0.090 0.000 0.984 248 D CA 1.423 55.483 54.000 0.099 0.000 0.834 248 D CB -0.413 40.448 40.800 0.101 0.000 0.955 248 D HN 0.301 nan 8.370 nan 0.000 0.465 249 A N 0.641 123.522 122.820 0.102 0.000 1.877 249 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 249 A C 2.009 179.628 177.584 0.058 0.000 1.186 249 A CA 2.120 54.206 52.037 0.081 0.000 0.620 249 A CB -0.748 18.300 19.000 0.079 0.000 0.822 249 A HN 0.203 nan 8.150 nan 0.000 0.443 250 D N -0.914 119.520 120.400 0.057 0.000 2.097 250 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 250 D C 2.034 178.353 176.300 0.031 0.000 0.989 250 D CA 1.640 55.663 54.000 0.039 0.000 0.827 250 D CB -0.190 40.634 40.800 0.040 0.000 0.966 250 D HN 0.437 nan 8.370 nan 0.000 0.456 251 M N -0.059 119.563 119.600 0.037 0.000 2.108 251 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 251 M C 2.311 178.624 176.300 0.023 0.000 1.066 251 M CA 1.532 56.848 55.300 0.027 0.000 1.107 251 M CB -0.240 32.376 32.600 0.027 0.000 1.356 251 M HN 0.137 nan 8.290 nan 0.000 0.406 252 A N 0.529 123.367 122.820 0.031 0.000 1.902 252 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 252 A C 2.020 179.609 177.584 0.008 0.000 1.181 252 A CA 1.425 53.477 52.037 0.026 0.000 0.623 252 A CB -0.842 18.184 19.000 0.043 0.000 0.818 252 A HN 0.459 nan 8.150 nan 0.000 0.443 253 I N -0.621 119.953 120.570 0.007 0.000 2.226 253 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 253 I C 2.358 178.468 176.117 -0.012 0.000 1.100 253 I CA 1.525 62.819 61.300 -0.010 0.000 1.374 253 I CB -0.244 37.753 38.000 -0.005 0.000 1.057 253 I HN 0.258 nan 8.210 nan 0.000 0.413 254 K N 0.630 121.028 120.400 -0.003 0.000 2.209 254 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 254 K C 2.376 178.971 176.600 -0.009 0.000 1.048 254 K CA 1.313 57.597 56.287 -0.005 0.000 0.940 254 K CB -0.232 32.268 32.500 0.001 0.000 0.729 254 K HN 0.333 nan 8.250 nan 0.000 0.451 255 R N 0.619 121.116 120.500 -0.006 0.000 2.297 255 R HA 0.099 4.439 4.340 -0.001 0.000 0.197 255 R C 1.376 177.666 176.300 -0.017 0.000 0.943 255 R CA 1.029 57.124 56.100 -0.007 0.000 1.038 255 R CB -0.491 29.811 30.300 0.003 0.000 0.957 255 R HN 0.410 nan 8.270 nan 0.000 0.484 256 G N -2.510 106.274 108.800 -0.027 0.000 2.175 256 G HA2 0.222 4.182 3.960 -0.001 0.000 0.182 256 G HA3 0.222 4.182 3.960 -0.001 0.000 0.182 256 G C 0.484 175.349 174.900 -0.059 0.000 1.003 256 G CA 0.154 45.228 45.100 -0.043 0.000 0.666 256 G HN 1.433 nan 8.290 nan 0.000 0.506 257 A N 0.347 123.135 122.820 -0.053 0.000 2.511 257 A HA 0.628 4.948 4.320 -0.001 0.000 0.242 257 A C 1.344 178.846 177.584 -0.137 0.000 1.069 257 A CA 1.284 53.271 52.037 -0.082 0.000 0.763 257 A CB 0.426 19.397 19.000 -0.047 0.000 1.001 257 A HN 0.940 nan 8.150 nan 0.000 0.498 258 S N 0.713 116.275 115.700 -0.230 0.000 2.577 258 S HA 0.437 4.906 4.470 -0.001 0.000 0.219 258 S C 0.633 174.924 174.600 -0.515 0.000 0.962 258 S CA 0.473 58.490 58.200 -0.306 0.000 0.921 258 S CB 0.053 63.073 63.200 -0.300 0.000 0.789 258 S HN 1.406 nan 8.310 nan 0.000 0.497 259 G N 0.859 109.325 108.800 -0.555 0.000 2.632 259 G HA2 0.532 4.492 3.960 -0.001 0.000 0.292 259 G HA3 0.532 4.492 3.960 -0.001 0.000 0.292 259 G C -1.849 173.000 174.900 -0.085 0.000 1.465 259 G CA -0.568 44.160 45.100 -0.619 0.000 0.824 259 G HN 0.064 nan 8.290 nan 0.000 0.509 260 I N 0.959 121.640 120.570 0.184 0.000 2.436 260 I HA 0.414 4.584 4.170 -0.001 0.000 0.289 260 I C -1.155 175.239 176.117 0.462 0.000 1.010 260 I CA -0.988 60.481 61.300 0.282 0.000 1.098 260 I CB 1.854 39.960 38.000 0.176 0.000 1.266 260 I HN 0.610 nan 8.210 nan 0.000 0.434 261 W N 8.240 129.693 121.300 0.255 0.000 2.363 261 W HA 0.438 5.097 4.660 -0.001 0.000 0.314 261 W C -1.197 175.372 176.519 0.083 0.000 0.994 261 W CA -0.898 56.561 57.345 0.190 0.000 1.449 261 W CB 1.244 30.807 29.460 0.171 0.000 1.248 261 W HN 0.090 nan 8.180 nan 0.000 0.409 262 V N 5.949 126.060 119.914 0.330 0.000 2.479 262 V HA 0.319 4.439 4.120 -0.001 0.000 0.281 262 V C 0.392 176.526 176.094 0.066 0.000 1.031 262 V CA 0.596 63.021 62.300 0.209 0.000 1.038 262 V CB 0.563 32.560 31.823 0.291 0.000 0.981 262 V HN 0.500 nan 8.190 nan 0.000 0.478 263 S N 3.490 119.178 115.700 -0.020 0.000 2.565 263 S HA 0.412 4.882 4.470 -0.001 0.000 0.274 263 S C -0.401 174.008 174.600 -0.318 0.000 1.144 263 S CA -0.555 57.534 58.200 -0.185 0.000 0.849 263 S CB 1.470 64.600 63.200 -0.118 0.000 1.103 263 S HN 0.905 nan 8.310 nan 0.000 0.455 264 N N 1.673 120.191 118.700 -0.303 0.000 2.351 264 N HA 0.218 4.958 4.740 -0.001 0.000 0.254 264 N C -0.358 175.014 175.510 -0.230 0.000 1.241 264 N CA -0.297 52.578 53.050 -0.292 0.000 0.883 264 N CB -0.512 37.923 38.487 -0.088 0.000 1.202 264 N HN 0.704 nan 8.380 nan 0.000 0.512 265 H N 0.024 119.082 119.070 -0.020 0.000 2.770 265 H HA -0.114 4.442 4.556 -0.000 0.000 0.309 265 H C 1.176 176.484 175.328 -0.033 0.000 1.206 265 H CA 0.793 56.821 56.048 -0.033 0.000 1.147 265 H CB -1.888 27.856 29.762 -0.030 0.000 1.422 265 H HN 0.706 nan 8.280 nan 0.000 0.420 266 G N -0.757 108.053 108.800 0.017 0.000 2.249 266 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.273 266 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.273 266 G C 1.001 175.913 174.900 0.021 0.000 1.036 266 G CA 1.423 46.528 45.100 0.008 0.000 0.824 266 G HN 1.973 nan 8.290 nan 0.000 0.504 267 A N -2.211 120.629 122.820 0.033 0.000 2.887 267 A HA -0.267 4.053 4.320 -0.001 0.000 0.257 267 A C 1.656 179.286 177.584 0.077 0.000 1.372 267 A CA 2.288 54.361 52.037 0.061 0.000 0.879 267 A CB -1.699 17.338 19.000 0.062 0.000 1.082 267 A HN 1.135 nan 8.150 nan 0.000 0.703 268 R N -1.068 119.472 120.500 0.067 0.000 2.297 268 R HA 0.092 4.431 4.340 -0.001 0.000 0.197 268 R C 1.757 178.088 176.300 0.053 0.000 0.943 268 R CA 0.969 57.089 56.100 0.032 0.000 1.038 268 R CB 0.044 30.332 30.300 -0.020 0.000 0.957 268 R HN 0.729 nan 8.270 nan 0.000 0.484 269 Q N 0.039 119.904 119.800 0.108 0.000 2.991 269 Q HA 0.165 4.505 4.340 -0.001 0.000 0.226 269 Q C 0.042 176.114 176.000 0.120 0.000 1.132 269 Q CA -0.466 55.402 55.803 0.108 0.000 0.378 269 Q CB -0.603 28.238 28.738 0.172 0.000 5.333 269 Q HN 0.045 nan 8.270 nan 0.000 0.348 270 L N 2.109 123.406 121.223 0.124 0.000 2.462 270 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 270 L C -0.640 176.325 176.870 0.159 0.000 1.166 270 L CA 0.215 55.129 54.840 0.123 0.000 0.880 270 L CB -0.219 41.894 42.059 0.090 0.000 1.142 270 L HN 0.229 nan 8.230 nan 0.000 0.473 271 Y N 4.482 124.819 120.300 0.063 0.000 2.307 271 Y HA 0.245 4.795 4.550 -0.000 0.000 0.324 271 Y C 0.910 176.860 175.900 0.084 0.000 1.238 271 Y CA -0.165 57.985 58.100 0.083 0.000 1.280 271 Y CB 0.606 39.103 38.460 0.062 0.000 1.248 271 Y HN 0.873 nan 8.280 nan 0.000 0.508 272 E N 0.996 120.616 120.200 -0.967 0.000 2.513 272 E HA -0.225 4.124 4.350 -0.001 0.000 0.257 272 E C -1.240 175.240 176.600 -0.201 0.000 1.098 272 E CA 0.388 56.383 56.400 -0.676 0.000 0.752 272 E CB -1.161 28.181 29.700 -0.596 0.000 1.324 272 E HN 0.697 nan 8.360 nan 0.000 0.403 273 A N 0.685 123.477 122.820 -0.047 0.000 2.288 273 A HA 0.795 5.114 4.320 -0.001 0.000 0.328 273 A C -2.351 175.312 177.584 0.132 0.000 1.123 273 A CA -1.179 50.883 52.037 0.043 0.000 0.861 273 A CB 0.831 19.856 19.000 0.041 0.000 1.272 273 A HN 0.053 nan 8.150 nan 0.000 0.490 274 P HA 0.237 nan 4.420 nan 0.000 0.272 274 P C 0.355 177.679 177.300 0.040 0.000 1.230 274 P CA 0.173 63.334 63.100 0.101 0.000 0.788 274 P CB 0.319 32.057 31.700 0.062 0.000 0.949 275 G N 0.540 109.333 108.800 -0.012 0.000 2.353 275 G HA2 0.015 3.974 3.960 -0.001 0.000 0.239 275 G HA3 0.015 3.974 3.960 -0.001 0.000 0.239 275 G C 1.270 176.154 174.900 -0.026 0.000 1.295 275 G CA -0.047 45.007 45.100 -0.077 0.000 0.884 275 G HN 0.513 nan 8.290 nan 0.000 0.537 276 S N 1.953 117.656 115.700 0.006 0.000 2.370 276 S HA -0.222 4.248 4.470 -0.001 0.000 0.226 276 S C 1.995 176.765 174.600 0.284 0.000 1.033 276 S CA 1.684 59.954 58.200 0.115 0.000 1.011 276 S CB -0.395 62.824 63.200 0.031 0.000 0.852 276 S HN 0.640 nan 8.310 nan 0.000 0.457 277 F N 2.568 122.498 119.950 -0.033 0.000 2.202 277 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 277 F C 1.802 177.452 175.800 -0.250 0.000 1.082 277 F CA 1.756 59.517 58.000 -0.399 0.000 1.313 277 F CB -0.590 37.725 39.000 -1.142 0.000 1.024 277 F HN 0.214 nan 8.300 nan 0.000 0.495 278 D N -0.497 119.748 120.400 -0.258 0.000 2.264 278 D HA -0.132 4.508 4.640 -0.001 0.000 0.208 278 D C 2.358 178.535 176.300 -0.206 0.000 0.966 278 D CA 1.781 55.632 54.000 -0.249 0.000 0.864 278 D CB -0.440 40.337 40.800 -0.040 0.000 0.933 278 D HN 0.468 nan 8.370 nan 0.000 0.499 279 T N -1.614 112.874 114.554 -0.111 0.000 3.081 279 T HA -0.008 4.341 4.350 -0.001 0.000 0.255 279 T C 1.862 176.524 174.700 -0.064 0.000 1.113 279 T CA -0.023 62.041 62.100 -0.060 0.000 1.082 279 T CB -0.056 68.821 68.868 0.016 0.000 0.939 279 T HN -0.003 nan 8.240 nan 0.000 0.506 280 L N 2.465 123.619 121.223 -0.115 0.000 2.005 280 L HA 0.239 4.579 4.340 -0.001 0.000 0.207 280 L C -0.927 175.883 176.870 -0.099 0.000 1.072 280 L CA 1.593 56.394 54.840 -0.064 0.000 0.744 280 L CB -1.260 40.710 42.059 -0.149 0.000 0.895 280 L HN 0.070 nan 8.230 nan 0.000 0.433 281 P HA -0.163 nan 4.420 nan 0.000 0.215 281 P C 1.595 178.846 177.300 -0.081 0.000 1.153 281 P CA 2.178 65.203 63.100 -0.124 0.000 0.853 281 P CB -0.268 31.336 31.700 -0.159 0.000 0.788 282 A N -0.832 121.931 122.820 -0.095 0.000 1.933 282 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 282 A C 2.232 179.781 177.584 -0.059 0.000 1.175 282 A CA 1.495 53.481 52.037 -0.085 0.000 0.628 282 A CB -1.630 17.300 19.000 -0.118 0.000 0.814 282 A HN 0.125 nan 8.150 nan 0.000 0.444 283 I N -0.336 120.212 120.570 -0.038 0.000 2.202 283 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 283 I C 2.973 179.102 176.117 0.019 0.000 1.091 283 I CA 1.045 62.347 61.300 0.004 0.000 1.368 283 I CB -0.334 37.694 38.000 0.046 0.000 1.058 283 I HN 0.342 nan 8.210 nan 0.000 0.410 284 A N 0.404 123.235 122.820 0.018 0.000 1.940 284 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 284 A C 2.187 179.779 177.584 0.013 0.000 1.176 284 A CA 1.830 53.883 52.037 0.026 0.000 0.631 284 A CB -0.605 18.409 19.000 0.023 0.000 0.814 284 A HN 0.464 nan 8.150 nan 0.000 0.446 285 E N -1.221 118.976 120.200 -0.004 0.000 2.150 285 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 285 E C 2.260 178.859 176.600 -0.002 0.000 0.985 285 E CA 1.170 57.566 56.400 -0.007 0.000 0.814 285 E CB -0.061 29.627 29.700 -0.020 0.000 0.752 285 E HN 0.499 nan 8.360 nan 0.000 0.466 286 R N 0.479 120.978 120.500 -0.002 0.000 2.093 286 R HA -0.042 4.297 4.340 -0.001 0.000 0.224 286 R C 2.037 178.346 176.300 0.015 0.000 1.101 286 R CA 0.718 56.821 56.100 0.005 0.000 0.979 286 R CB -0.382 29.922 30.300 0.005 0.000 0.877 286 R HN -0.016 nan 8.270 nan 0.000 0.441 287 V N 1.450 121.377 119.914 0.023 0.000 2.343 287 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 287 V C 0.724 176.830 176.094 0.020 0.000 1.051 287 V CA 1.623 63.939 62.300 0.027 0.000 1.036 287 V CB -0.911 30.937 31.823 0.042 0.000 0.654 287 V HN 0.683 nan 8.190 nan 0.000 0.451 288 N N -0.103 118.608 118.700 0.019 0.000 2.705 288 N HA -0.279 4.460 4.740 -0.001 0.000 0.255 288 N C 0.723 176.243 175.510 0.016 0.000 1.008 288 N CA 1.135 54.194 53.050 0.015 0.000 0.742 288 N CB -1.002 37.490 38.487 0.010 0.000 0.906 288 N HN 0.554 nan 8.380 nan 0.000 0.541 289 K N -1.384 119.029 120.400 0.022 0.000 3.547 289 K HA -0.251 4.068 4.320 -0.001 0.000 0.309 289 K C 1.234 177.842 176.600 0.014 0.000 1.324 289 K CA 1.964 58.264 56.287 0.022 0.000 0.988 289 K CB -1.339 31.172 32.500 0.019 0.000 1.261 289 K HN 0.642 nan 8.250 nan 0.000 0.444 290 R N -0.289 120.217 120.500 0.009 0.000 2.091 290 R HA -0.054 4.286 4.340 -0.001 0.000 0.238 290 R C 1.003 177.295 176.300 -0.014 0.000 1.136 290 R CA 1.735 57.833 56.100 -0.003 0.000 0.959 290 R CB -0.086 30.211 30.300 -0.004 0.000 0.856 290 R HN 0.294 nan 8.270 nan 0.000 0.437 291 V N -3.285 116.622 119.914 -0.010 0.000 3.114 291 V HA 0.479 4.599 4.120 -0.001 0.000 0.308 291 V C -2.771 173.328 176.094 0.008 0.000 1.168 291 V CA -2.870 59.409 62.300 -0.036 0.000 1.015 291 V CB 2.294 34.065 31.823 -0.086 0.000 1.050 291 V HN -0.120 nan 8.190 nan 0.000 0.433 292 P HA 0.409 nan 4.420 nan 0.000 0.269 292 P C -0.766 176.651 177.300 0.194 0.000 1.209 292 P CA 0.158 63.332 63.100 0.124 0.000 0.776 292 P CB 0.805 32.627 31.700 0.205 0.000 0.876 293 I N 1.739 122.430 120.570 0.201 0.000 2.406 293 I HA 0.240 4.410 4.170 -0.001 0.000 0.290 293 I C -0.070 176.147 176.117 0.166 0.000 0.999 293 I CA -1.084 60.342 61.300 0.211 0.000 1.124 293 I CB 2.022 40.120 38.000 0.163 0.000 1.289 293 I HN -0.015 nan 8.210 nan 0.000 0.441 294 V N 6.735 126.696 119.914 0.078 0.000 2.427 294 V HA 0.333 4.453 4.120 -0.001 0.000 0.286 294 V C -0.556 175.399 176.094 -0.231 0.000 1.034 294 V CA -0.574 61.547 62.300 -0.299 0.000 0.893 294 V CB 1.585 32.787 31.823 -1.035 0.000 0.982 294 V HN 0.440 nan 8.190 nan 0.000 0.452 295 F N 5.662 125.475 119.950 -0.228 0.000 2.469 295 F HA 0.753 5.280 4.527 -0.001 0.000 0.332 295 F C -0.308 175.474 175.800 -0.030 0.000 1.103 295 F CA -0.454 57.517 58.000 -0.048 0.000 0.979 295 F CB 1.462 40.519 39.000 0.095 0.000 1.137 295 F HN 0.713 nan 8.300 nan 0.000 0.463 296 D N 1.393 121.177 120.400 -1.025 0.000 2.664 296 D HA 0.624 5.263 4.640 -0.001 0.000 0.292 296 D C -1.492 174.321 176.300 -0.810 0.000 1.214 296 D CA -0.980 52.610 54.000 -0.683 0.000 0.932 296 D CB 1.643 42.399 40.800 -0.074 0.000 1.420 296 D HN 0.499 nan 8.370 nan 0.000 0.471 297 S N -1.244 114.307 115.700 -0.249 0.000 3.740 297 S HA 0.450 4.920 4.470 -0.001 0.000 0.803 297 S C 0.459 175.117 174.600 0.096 0.000 0.431 297 S CA 0.334 58.481 58.200 -0.089 0.000 1.396 297 S CB -1.441 61.672 63.200 -0.144 0.000 0.780 297 S HN 1.893 nan 8.310 nan 0.000 1.076 298 G N -0.134 108.778 108.800 0.187 0.000 2.168 298 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.197 298 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.197 298 G C -0.008 175.214 174.900 0.537 0.000 0.997 298 G CA -0.267 45.041 45.100 0.346 0.000 0.658 298 G HN 1.429 nan 8.290 nan 0.000 0.513 299 V N 1.864 122.023 119.914 0.409 0.000 2.446 299 V HA 0.393 4.513 4.120 -0.001 0.000 0.276 299 V C 1.365 177.607 176.094 0.247 0.000 1.030 299 V CA 0.288 62.755 62.300 0.278 0.000 1.033 299 V CB 1.144 33.038 31.823 0.117 0.000 0.993 299 V HN 0.354 nan 8.190 nan 0.000 0.477 300 R N 3.724 124.435 120.500 0.352 0.000 2.513 300 R HA 0.353 4.692 4.340 -0.001 0.000 0.245 300 R C 0.457 176.690 176.300 -0.111 0.000 0.908 300 R CA 0.067 56.224 56.100 0.095 0.000 1.023 300 R CB 0.844 30.994 30.300 -0.250 0.000 1.338 300 R HN 0.568 nan 8.270 nan 0.000 0.575 301 R N -1.510 118.779 120.500 -0.351 0.000 2.808 301 R HA 0.400 4.740 4.340 -0.001 0.000 0.272 301 R C 0.907 176.982 176.300 -0.374 0.000 0.995 301 R CA -0.258 55.514 56.100 -0.546 0.000 0.917 301 R CB 1.134 30.948 30.300 -0.811 0.000 1.217 301 R HN -0.013 nan 8.270 nan 0.000 0.471 302 G N 0.706 109.292 108.800 -0.356 0.000 2.442 302 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 302 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 302 G C 0.771 175.552 174.900 -0.199 0.000 1.141 302 G CA 0.916 45.902 45.100 -0.190 0.000 0.763 302 G HN 0.578 nan 8.290 nan 0.000 0.554 303 E N -0.057 119.963 120.200 -0.299 0.000 2.160 303 E HA -0.075 4.275 4.350 -0.001 0.000 0.195 303 E C 2.068 178.524 176.600 -0.240 0.000 0.991 303 E CA 1.036 57.303 56.400 -0.222 0.000 0.810 303 E CB -0.298 29.285 29.700 -0.196 0.000 0.742 303 E HN 0.761 nan 8.360 nan 0.000 0.466 304 H N -0.959 117.776 119.070 -0.558 0.000 2.363 304 H HA -0.035 4.520 4.556 -0.001 0.000 0.301 304 H C 2.047 177.008 175.328 -0.611 0.000 1.074 304 H CA 0.887 56.239 56.048 -1.159 0.000 1.354 304 H CB 0.171 28.884 29.762 -1.749 0.000 1.397 304 H HN -0.012 nan 8.280 nan 0.000 0.516 305 V N 1.325 121.140 119.914 -0.165 0.000 2.287 305 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 305 V C 2.732 178.834 176.094 0.014 0.000 1.053 305 V CA 1.763 64.057 62.300 -0.010 0.000 1.027 305 V CB -0.926 30.944 31.823 0.078 0.000 0.646 305 V HN 0.540 nan 8.190 nan 0.000 0.447 306 A N -0.268 122.546 122.820 -0.010 0.000 1.877 306 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 306 A C 2.306 179.925 177.584 0.060 0.000 1.186 306 A CA 2.084 54.137 52.037 0.026 0.000 0.620 306 A CB -0.473 18.535 19.000 0.013 0.000 0.822 306 A HN 0.553 nan 8.150 nan 0.000 0.443 307 K N -0.364 120.061 120.400 0.040 0.000 2.097 307 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 307 K C 2.304 179.047 176.600 0.239 0.000 1.049 307 K CA 1.086 57.456 56.287 0.138 0.000 0.933 307 K CB -0.313 32.224 32.500 0.062 0.000 0.717 307 K HN 0.453 nan 8.250 nan 0.000 0.442 308 A N 1.129 124.048 122.820 0.165 0.000 1.873 308 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 308 A C 2.006 179.666 177.584 0.127 0.000 1.186 308 A CA 1.249 53.372 52.037 0.143 0.000 0.616 308 A CB -0.456 18.590 19.000 0.076 0.000 0.823 308 A HN 0.076 nan 8.150 nan 0.000 0.442 309 L N -0.230 121.060 121.223 0.112 0.000 2.042 309 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 309 L C 2.938 179.867 176.870 0.099 0.000 1.076 309 L CA 1.933 56.831 54.840 0.096 0.000 0.749 309 L CB -1.148 40.958 42.059 0.079 0.000 0.893 309 L HN 0.399 nan 8.230 nan 0.000 0.432 310 A N -1.907 120.983 122.820 0.117 0.000 2.067 310 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 310 A C 2.245 179.897 177.584 0.113 0.000 1.158 310 A CA 1.647 53.755 52.037 0.117 0.000 0.661 310 A CB -0.436 18.649 19.000 0.141 0.000 0.801 310 A HN 0.417 nan 8.150 nan 0.000 0.452 311 S N -1.962 113.815 115.700 0.129 0.000 2.557 311 S HA 0.416 4.885 4.470 -0.001 0.000 0.223 311 S C 1.197 175.821 174.600 0.040 0.000 0.969 311 S CA 0.614 58.861 58.200 0.078 0.000 0.927 311 S CB 0.463 63.718 63.200 0.093 0.000 0.806 311 S HN 1.446 nan 8.310 nan 0.000 0.489 312 G N 1.024 109.862 108.800 0.062 0.000 2.205 312 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.180 312 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.180 312 G C 0.143 175.093 174.900 0.082 0.000 1.004 312 G CA -0.309 44.827 45.100 0.060 0.000 0.670 312 G HN 0.734 nan 8.290 nan 0.000 0.496 313 A N 0.250 123.129 122.820 0.099 0.000 2.351 313 A HA 0.617 4.937 4.320 -0.001 0.000 0.257 313 A C 1.029 178.675 177.584 0.105 0.000 1.087 313 A CA 0.656 52.769 52.037 0.127 0.000 0.798 313 A CB 0.444 19.549 19.000 0.174 0.000 1.033 313 A HN 0.128 nan 8.150 nan 0.000 0.488 314 D N -0.588 119.876 120.400 0.105 0.000 2.262 314 D HA 0.119 4.758 4.640 -0.001 0.000 0.212 314 D C 0.712 177.054 176.300 0.069 0.000 0.964 314 D CA 1.915 55.969 54.000 0.091 0.000 0.875 314 D CB 0.327 41.196 40.800 0.114 0.000 0.996 314 D HN 0.527 nan 8.370 nan 0.000 0.497 315 V N -1.613 118.333 119.914 0.053 0.000 3.206 315 V HA 0.649 4.769 4.120 -0.001 0.000 0.305 315 V C -0.348 175.754 176.094 0.015 0.000 1.257 315 V CA -1.117 61.192 62.300 0.015 0.000 1.057 315 V CB 2.059 33.852 31.823 -0.050 0.000 1.075 315 V HN -0.105 nan 8.190 nan 0.000 0.443 316 V N -1.012 118.925 119.914 0.037 0.000 2.994 316 V HA 1.054 5.174 4.120 -0.001 0.000 0.318 316 V C 0.273 176.310 176.094 -0.095 0.000 1.085 316 V CA -0.221 62.106 62.300 0.045 0.000 0.998 316 V CB 1.343 33.270 31.823 0.174 0.000 1.063 316 V HN 2.118 nan 8.190 nan 0.000 0.447 317 A N 3.197 125.927 122.820 -0.150 0.000 2.324 317 A HA 0.863 5.183 4.320 -0.001 0.000 0.330 317 A C -0.583 176.939 177.584 -0.103 0.000 1.165 317 A CA -0.813 51.153 52.037 -0.118 0.000 0.813 317 A CB 0.854 19.847 19.000 -0.011 0.000 1.197 317 A HN 0.962 nan 8.150 nan 0.000 0.484 318 L N 2.144 123.267 121.223 -0.167 0.000 2.334 318 L HA 0.691 5.031 4.340 -0.001 0.000 0.275 318 L C 1.047 177.829 176.870 -0.146 0.000 1.036 318 L CA -0.230 54.454 54.840 -0.260 0.000 0.807 318 L CB 1.880 43.637 42.059 -0.505 0.000 1.231 318 L HN 0.911 nan 8.230 nan 0.000 0.438 319 G N 0.770 109.483 108.800 -0.144 0.000 2.710 319 G HA2 0.161 4.121 3.960 -0.001 0.000 0.198 319 G HA3 0.161 4.121 3.960 -0.001 0.000 0.198 319 G C 0.999 175.763 174.900 -0.228 0.000 1.797 319 G CA -0.287 44.730 45.100 -0.138 0.000 0.759 319 G HN 0.524 nan 8.290 nan 0.000 0.808 320 R N 1.257 121.595 120.500 -0.270 0.000 2.113 320 R HA -0.108 4.232 4.340 -0.001 0.000 0.244 320 R C -0.274 175.681 176.300 -0.576 0.000 1.142 320 R CA 2.274 58.049 56.100 -0.541 0.000 0.953 320 R CB -1.056 28.979 30.300 -0.442 0.000 0.860 320 R HN 0.300 nan 8.270 nan 0.000 0.438 321 P HA -0.110 nan 4.420 nan 0.000 0.216 321 P C 1.432 178.708 177.300 -0.039 0.000 1.150 321 P CA 1.152 64.255 63.100 0.005 0.000 0.837 321 P CB -0.050 31.714 31.700 0.107 0.000 0.786 322 V N 0.035 119.881 119.914 -0.112 0.000 2.358 322 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 322 V C 2.606 178.625 176.094 -0.124 0.000 1.047 322 V CA 1.358 63.599 62.300 -0.099 0.000 1.035 322 V CB -1.214 30.537 31.823 -0.119 0.000 0.658 322 V HN 0.042 nan 8.190 nan 0.000 0.452 323 L N -0.878 120.193 121.223 -0.253 0.000 2.046 323 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 323 L C 2.473 179.277 176.870 -0.110 0.000 1.077 323 L CA 2.183 56.860 54.840 -0.272 0.000 0.747 323 L CB -1.217 40.587 42.059 -0.424 0.000 0.896 323 L HN 0.293 nan 8.230 nan 0.000 0.432 324 F N 0.154 120.103 119.950 -0.002 0.000 2.134 324 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 324 F C 2.599 178.408 175.800 0.015 0.000 1.097 324 F CA 0.903 58.925 58.000 0.036 0.000 1.264 324 F CB -1.643 37.379 39.000 0.037 0.000 1.001 324 F HN 0.081 nan 8.300 nan 0.000 0.479 325 G N 0.091 108.981 108.800 0.150 0.000 2.440 325 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 325 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 325 G C 1.763 176.678 174.900 0.024 0.000 1.154 325 G CA 0.935 46.072 45.100 0.061 0.000 0.767 325 G HN 0.331 nan 8.290 nan 0.000 0.552 326 L N 1.290 122.519 121.223 0.011 0.000 2.012 326 L HA 0.056 4.396 4.340 -0.001 0.000 0.210 326 L C 3.147 180.025 176.870 0.013 0.000 1.073 326 L CA 2.233 57.047 54.840 -0.043 0.000 0.748 326 L CB -0.599 41.452 42.059 -0.013 0.000 0.891 326 L HN 0.247 nan 8.230 nan 0.000 0.431 327 A N -0.677 122.234 122.820 0.151 0.000 1.908 327 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 327 A C 2.215 179.925 177.584 0.210 0.000 1.181 327 A CA 2.177 54.363 52.037 0.249 0.000 0.627 327 A CB -0.917 18.253 19.000 0.284 0.000 0.818 327 A HN 0.510 nan 8.150 nan 0.000 0.445 328 L N -1.982 119.316 121.223 0.125 0.000 2.313 328 L HA 0.118 4.457 4.340 -0.001 0.000 0.214 328 L C 1.808 178.697 176.870 0.031 0.000 1.119 328 L CA 0.848 55.731 54.840 0.072 0.000 0.809 328 L CB -0.004 42.082 42.059 0.045 0.000 0.933 328 L HN 0.518 nan 8.230 nan 0.000 0.449 329 G N -1.475 107.308 108.800 -0.027 0.000 5.070 329 G HA2 0.409 4.369 3.960 -0.001 0.000 0.249 329 G HA3 0.409 4.369 3.960 -0.001 0.000 0.249 329 G C 0.628 175.354 174.900 -0.291 0.000 0.931 329 G CA 0.153 45.177 45.100 -0.126 0.000 0.753 329 G HN 0.357 nan 8.290 nan 0.000 0.320 330 G N 0.920 109.403 108.800 -0.529 0.000 2.581 330 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.291 330 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.291 330 G C 1.391 176.092 174.900 -0.332 0.000 1.277 330 G CA 0.870 45.446 45.100 -0.874 0.000 0.959 330 G HN 1.054 nan 8.290 nan 0.000 0.554 331 W N 0.468 121.621 121.300 -0.245 0.000 2.342 331 W HA -0.118 4.542 4.660 -0.001 0.000 0.297 331 W C 2.083 178.553 176.519 -0.082 0.000 1.213 331 W CA 1.756 59.036 57.345 -0.110 0.000 1.251 331 W CB -0.807 28.616 29.460 -0.063 0.000 1.136 331 W HN 0.686 nan 8.180 nan 0.000 0.526 332 Q N 0.690 119.831 119.800 -1.097 0.000 2.119 332 Q HA -0.040 4.300 4.340 -0.001 0.000 0.201 332 Q C 2.770 178.490 176.000 -0.467 0.000 0.972 332 Q CA 1.698 56.723 55.803 -1.296 0.000 0.847 332 Q CB -0.636 26.870 28.738 -2.052 0.000 0.903 332 Q HN 0.468 nan 8.270 nan 0.000 0.433 333 G N 0.934 109.541 108.800 -0.322 0.000 2.404 333 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.215 333 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.215 333 G C 1.520 176.413 174.900 -0.011 0.000 1.174 333 G CA 0.823 45.855 45.100 -0.114 0.000 0.780 333 G HN 0.407 nan 8.290 nan 0.000 0.537 334 A N 0.010 122.829 122.820 -0.002 0.000 1.902 334 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 334 A C 2.208 179.861 177.584 0.115 0.000 1.181 334 A CA 1.757 53.827 52.037 0.055 0.000 0.623 334 A CB -0.785 18.259 19.000 0.074 0.000 0.818 334 A HN 0.485 nan 8.150 nan 0.000 0.443 335 Y N 1.325 121.686 120.300 0.101 0.000 2.165 335 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 335 Y C 2.757 178.765 175.900 0.181 0.000 1.155 335 Y CA 1.981 60.205 58.100 0.206 0.000 1.164 335 Y CB -0.288 38.371 38.460 0.332 0.000 0.978 335 Y HN 0.319 nan 8.280 nan 0.000 0.513 336 S N -0.718 115.177 115.700 0.325 0.000 2.383 336 S HA -0.210 4.259 4.470 -0.001 0.000 0.229 336 S C 2.039 176.694 174.600 0.091 0.000 1.030 336 S CA 1.425 59.768 58.200 0.238 0.000 1.002 336 S CB -0.652 62.666 63.200 0.197 0.000 0.829 336 S HN 0.345 nan 8.310 nan 0.000 0.467 337 V N 2.059 121.998 119.914 0.041 0.000 2.323 337 V HA -0.114 4.006 4.120 -0.001 0.000 0.244 337 V C 2.144 178.272 176.094 0.056 0.000 1.041 337 V CA 1.387 63.710 62.300 0.037 0.000 1.025 337 V CB -0.744 31.099 31.823 0.032 0.000 0.656 337 V HN 0.428 nan 8.190 nan 0.000 0.451 338 L N 0.142 121.276 121.223 -0.149 0.000 2.042 338 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 338 L C 2.391 179.073 176.870 -0.315 0.000 1.076 338 L CA 2.110 56.674 54.840 -0.460 0.000 0.749 338 L CB -0.773 40.751 42.059 -0.892 0.000 0.893 338 L HN 0.393 nan 8.230 nan 0.000 0.432 339 D N -0.606 119.691 120.400 -0.173 0.000 2.117 339 D HA -0.273 4.366 4.640 -0.001 0.000 0.197 339 D C 2.077 178.440 176.300 0.106 0.000 0.987 339 D CA 1.151 55.193 54.000 0.070 0.000 0.829 339 D CB -0.115 40.733 40.800 0.081 0.000 0.961 339 D HN 0.322 nan 8.370 nan 0.000 0.460 340 Y N -0.050 120.213 120.300 -0.061 0.000 2.081 340 Y HA -0.254 4.296 4.550 -0.001 0.000 0.280 340 Y C 1.915 177.703 175.900 -0.187 0.000 1.163 340 Y CA 1.841 59.851 58.100 -0.150 0.000 1.135 340 Y CB -0.772 37.530 38.460 -0.264 0.000 0.970 340 Y HN 0.004 nan 8.280 nan 0.000 0.498 341 F N 0.391 120.177 119.950 -0.273 0.000 2.171 341 F HA -0.245 4.282 4.527 -0.001 0.000 0.300 341 F C 2.810 178.536 175.800 -0.124 0.000 1.090 341 F CA 1.903 59.650 58.000 -0.421 0.000 1.293 341 F CB -0.513 38.015 39.000 -0.787 0.000 1.013 341 F HN 0.167 nan 8.300 nan 0.000 0.486 342 Q N 1.038 121.024 119.800 0.311 0.000 2.079 342 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 342 Q C 2.053 178.126 176.000 0.122 0.000 0.974 342 Q CA 1.561 57.588 55.803 0.373 0.000 0.840 342 Q CB -0.112 28.941 28.738 0.524 0.000 0.898 342 Q HN 0.375 nan 8.270 nan 0.000 0.430 343 K N 0.285 120.698 120.400 0.021 0.000 2.057 343 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 343 K C 1.827 178.340 176.600 -0.145 0.000 1.050 343 K CA 1.491 57.747 56.287 -0.052 0.000 0.935 343 K CB -0.107 32.363 32.500 -0.050 0.000 0.715 343 K HN 0.162 nan 8.250 nan 0.000 0.439 344 D N 0.550 120.757 120.400 -0.320 0.000 2.117 344 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 344 D C 1.741 177.921 176.300 -0.201 0.000 0.982 344 D CA 0.520 54.295 54.000 -0.374 0.000 0.828 344 D CB 0.083 40.438 40.800 -0.741 0.000 0.967 344 D HN -0.032 nan 8.370 nan 0.000 0.464 345 L N 0.231 121.387 121.223 -0.112 0.000 2.042 345 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 345 L C 2.177 179.037 176.870 -0.017 0.000 1.076 345 L CA 1.813 56.642 54.840 -0.019 0.000 0.749 345 L CB -1.033 41.084 42.059 0.096 0.000 0.893 345 L HN 0.027 nan 8.230 nan 0.000 0.432 346 T N -0.808 113.738 114.554 -0.014 0.000 2.720 346 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 346 T C 2.006 176.691 174.700 -0.026 0.000 1.037 346 T CA 1.708 63.801 62.100 -0.011 0.000 1.144 346 T CB -0.259 68.605 68.868 -0.006 0.000 0.864 346 T HN 0.257 nan 8.240 nan 0.000 0.444 347 R N 0.795 121.265 120.500 -0.049 0.000 2.081 347 R HA -0.035 4.305 4.340 -0.001 0.000 0.235 347 R C 2.224 178.499 176.300 -0.043 0.000 1.131 347 R CA 1.125 57.195 56.100 -0.050 0.000 0.960 347 R CB -0.884 29.372 30.300 -0.072 0.000 0.856 347 R HN 0.241 nan 8.270 nan 0.000 0.436 348 V N 0.744 120.626 119.914 -0.052 0.000 2.343 348 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 348 V C 2.294 178.380 176.094 -0.012 0.000 1.051 348 V CA 2.187 64.464 62.300 -0.039 0.000 1.036 348 V CB -0.435 31.357 31.823 -0.052 0.000 0.654 348 V HN 0.378 nan 8.190 nan 0.000 0.451 349 M N -0.758 118.838 119.600 -0.007 0.000 2.080 349 M HA -0.278 4.201 4.480 -0.001 0.000 0.260 349 M C 2.373 178.676 176.300 0.005 0.000 1.068 349 M CA 2.018 57.321 55.300 0.005 0.000 1.109 349 M CB -0.586 32.018 32.600 0.006 0.000 1.342 349 M HN 0.333 nan 8.290 nan 0.000 0.405 350 Q N 0.351 120.149 119.800 -0.003 0.000 2.061 350 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 350 Q C 2.058 178.060 176.000 0.002 0.000 0.984 350 Q CA 1.417 57.219 55.803 -0.002 0.000 0.846 350 Q CB -0.336 28.397 28.738 -0.008 0.000 0.902 350 Q HN 0.524 nan 8.270 nan 0.000 0.421 351 L N 0.110 121.333 121.223 -0.000 0.000 2.217 351 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 351 L C 2.289 179.172 176.870 0.023 0.000 1.107 351 L CA 1.319 56.162 54.840 0.006 0.000 0.783 351 L CB -0.315 41.742 42.059 -0.004 0.000 0.919 351 L HN 0.366 nan 8.230 nan 0.000 0.442 352 T N -4.016 110.554 114.554 0.028 0.000 3.107 352 T HA 0.243 4.593 4.350 -0.001 0.000 0.249 352 T C 1.358 176.083 174.700 0.041 0.000 1.096 352 T CA 0.324 62.453 62.100 0.048 0.000 1.012 352 T CB 0.408 69.309 68.868 0.055 0.000 0.977 352 T HN 0.398 nan 8.240 nan 0.000 0.527 353 G N 1.047 109.863 108.800 0.027 0.000 2.176 353 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.252 353 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.252 353 G C -0.011 174.901 174.900 0.020 0.000 1.024 353 G CA 0.047 45.159 45.100 0.021 0.000 0.755 353 G HN 0.692 nan 8.290 nan 0.000 0.507 354 S N -0.062 115.650 115.700 0.020 0.000 2.442 354 S HA 0.478 4.948 4.470 -0.001 0.000 0.297 354 S C 0.919 175.527 174.600 0.013 0.000 1.131 354 S CA -0.421 57.791 58.200 0.020 0.000 1.092 354 S CB 1.877 65.092 63.200 0.025 0.000 0.998 354 S HN 0.359 nan 8.310 nan 0.000 0.478 355 Q N 2.387 122.194 119.800 0.011 0.000 2.354 355 Q HA 0.031 4.371 4.340 -0.001 0.000 0.203 355 Q C -0.135 175.869 176.000 0.006 0.000 0.933 355 Q CA 0.974 56.781 55.803 0.007 0.000 0.901 355 Q CB 0.177 28.919 28.738 0.006 0.000 1.007 355 Q HN 0.889 nan 8.270 nan 0.000 0.495 356 N N -3.851 114.854 118.700 0.009 0.000 3.039 356 N HA 0.133 4.872 4.740 -0.001 0.000 0.257 356 N C 0.229 175.746 175.510 0.013 0.000 1.497 356 N CA -0.400 52.655 53.050 0.007 0.000 0.861 356 N CB 0.593 39.083 38.487 0.005 0.000 1.479 356 N HN -0.285 nan 8.380 nan 0.000 0.547 357 V N 0.111 120.031 119.914 0.010 0.000 2.515 357 V HA -0.151 3.969 4.120 -0.001 0.000 0.250 357 V C 1.844 177.953 176.094 0.025 0.000 1.058 357 V CA 1.693 64.003 62.300 0.016 0.000 1.064 357 V CB -0.773 31.054 31.823 0.007 0.000 0.675 357 V HN 0.638 nan 8.190 nan 0.000 0.461 358 E N 0.016 120.229 120.200 0.022 0.000 2.051 358 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 358 E C 1.980 178.597 176.600 0.029 0.000 0.991 358 E CA 1.383 57.799 56.400 0.026 0.000 0.799 358 E CB -0.498 29.215 29.700 0.022 0.000 0.748 358 E HN 0.583 nan 8.360 nan 0.000 0.449 359 D N 0.936 121.352 120.400 0.026 0.000 2.133 359 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 359 D C 2.190 178.513 176.300 0.039 0.000 0.997 359 D CA 0.723 54.741 54.000 0.029 0.000 0.840 359 D CB -0.399 40.416 40.800 0.025 0.000 0.947 359 D HN 0.163 nan 8.370 nan 0.000 0.452 360 L N 0.388 121.635 121.223 0.040 0.000 2.079 360 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 360 L C 2.251 179.158 176.870 0.061 0.000 1.081 360 L CA 1.203 56.074 54.840 0.051 0.000 0.752 360 L CB -0.325 41.763 42.059 0.048 0.000 0.896 360 L HN 0.013 nan 8.230 nan 0.000 0.433 361 K N -0.150 120.283 120.400 0.055 0.000 2.283 361 K HA -0.061 4.259 4.320 -0.001 0.000 0.202 361 K C 1.805 178.440 176.600 0.058 0.000 1.048 361 K CA 1.040 57.362 56.287 0.058 0.000 0.948 361 K CB -0.240 32.290 32.500 0.051 0.000 0.742 361 K HN 0.379 nan 8.250 nan 0.000 0.458 362 G N 0.833 109.665 108.800 0.053 0.000 3.141 362 G HA2 0.104 4.064 3.960 -0.001 0.000 0.218 362 G HA3 0.104 4.064 3.960 -0.001 0.000 0.218 362 G C 0.312 175.250 174.900 0.062 0.000 1.170 362 G CA -0.336 44.794 45.100 0.050 0.000 0.769 362 G HN 0.011 nan 8.290 nan 0.000 0.546 363 L N 0.949 122.220 121.223 0.080 0.000 2.456 363 L HA 0.191 4.531 4.340 -0.001 0.000 0.272 363 L C -0.012 176.936 176.870 0.129 0.000 1.189 363 L CA -0.565 54.338 54.840 0.106 0.000 0.846 363 L CB 0.766 42.898 42.059 0.122 0.000 1.111 363 L HN -0.015 nan 8.230 nan 0.000 0.475 364 D N 3.134 123.626 120.400 0.155 0.000 2.264 364 D HA 0.421 5.061 4.640 -0.001 0.000 0.250 364 D C -0.663 175.845 176.300 0.346 0.000 1.113 364 D CA -0.078 54.042 54.000 0.201 0.000 0.871 364 D CB 0.886 41.772 40.800 0.142 0.000 1.167 364 D HN 0.220 nan 8.370 nan 0.000 0.447 365 L N 3.136 124.541 121.223 0.303 0.000 2.330 365 L HA 0.428 4.767 4.340 -0.001 0.000 0.271 365 L C -0.060 176.995 176.870 0.309 0.000 1.013 365 L CA -1.341 53.675 54.840 0.293 0.000 0.816 365 L CB 1.545 43.745 42.059 0.236 0.000 1.287 365 L HN 0.366 nan 8.230 nan 0.000 0.435 366 F N 1.602 121.523 119.950 -0.049 0.000 2.424 366 F HA 0.179 4.706 4.527 -0.000 0.000 0.356 366 F C 0.337 176.156 175.800 0.032 0.000 1.110 366 F CA -0.467 57.475 58.000 -0.096 0.000 1.161 366 F CB 0.758 39.469 39.000 -0.481 0.000 1.115 366 F HN 0.426 nan 8.300 nan 0.000 0.507 367 D N 4.755 124.952 120.400 -0.339 0.000 2.343 367 D HA 0.054 4.694 4.640 -0.001 0.000 0.255 367 D C -0.797 175.336 176.300 -0.280 0.000 1.187 367 D CA -0.001 53.871 54.000 -0.213 0.000 0.875 367 D CB 0.398 41.078 40.800 -0.200 0.000 1.136 367 D HN 0.516 nan 8.370 nan 0.000 0.469 368 N N 4.877 123.648 118.700 0.118 0.000 2.589 368 N HA 0.255 4.995 4.740 -0.001 0.000 0.232 368 N C -1.997 173.540 175.510 0.045 0.000 1.015 368 N CA -1.989 51.223 53.050 0.270 0.000 0.931 368 N CB 1.460 40.273 38.487 0.542 0.000 1.150 368 N HN 0.211 nan 8.380 nan 0.000 0.512 369 P HA -0.045 nan 4.420 nan 0.000 0.236 369 P C 0.398 177.497 177.300 -0.334 0.000 1.177 369 P CA 0.796 63.702 63.100 -0.324 0.000 0.773 369 P CB 0.069 31.488 31.700 -0.468 0.000 0.878 370 Y N 0.350 120.630 120.300 -0.032 0.000 2.475 370 Y HA 0.181 4.731 4.550 -0.000 0.000 0.289 370 Y C 1.997 177.937 175.900 0.066 0.000 1.121 370 Y CA 0.746 58.827 58.100 -0.031 0.000 1.257 370 Y CB -0.568 37.794 38.460 -0.162 0.000 1.026 370 Y HN 0.081 nan 8.280 nan 0.000 0.555 371 G N 0.166 109.124 108.800 0.263 0.000 2.562 371 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.250 371 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.250 371 G C 0.381 175.533 174.900 0.420 0.000 1.269 371 G CA 0.353 45.658 45.100 0.341 0.000 0.919 371 G HN 0.270 nan 8.290 nan 0.000 0.574 372 Y N 1.289 121.762 120.300 0.288 0.000 2.181 372 Y HA -0.003 4.546 4.550 -0.001 0.000 0.288 372 Y C 2.950 178.971 175.900 0.202 0.000 1.146 372 Y CA 2.698 60.928 58.100 0.217 0.000 1.164 372 Y CB 0.101 38.645 38.460 0.139 0.000 0.982 372 Y HN 0.462 nan 8.280 nan 0.000 0.515 373 E N -0.958 119.376 120.200 0.225 0.000 2.435 373 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 373 E C -0.249 176.444 176.600 0.155 0.000 1.029 373 E CA 0.470 56.953 56.400 0.139 0.000 0.865 373 E CB -0.461 29.342 29.700 0.172 0.000 0.833 373 E HN 0.440 nan 8.360 nan 0.000 0.510 374 Y N 0.000 120.316 120.300 0.027 0.000 2.660 374 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 374 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 374 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758