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 2fyn_1_F DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.868 174.900 -0.054 0.000 0.946 9 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 10 T N -1.943 112.571 114.554 -0.066 0.000 2.843 10 T HA 0.590 4.940 4.350 -0.000 0.000 0.302 10 T C 0.411 175.082 174.700 -0.049 0.000 1.232 10 T CA -0.461 61.600 62.100 -0.064 0.000 1.009 10 T CB 2.288 71.102 68.868 -0.091 0.000 1.254 10 T HN 0.931 nan 8.240 nan 0.000 0.504 11 R N 0.434 120.921 120.500 -0.021 0.000 2.334 11 R HA 0.256 4.596 4.340 -0.000 0.000 0.216 11 R C 1.253 177.617 176.300 0.107 0.000 0.905 11 R CA -0.070 56.054 56.100 0.040 0.000 1.064 11 R CB -0.523 29.782 30.300 0.008 0.000 1.046 11 R HN 0.579 nan 8.270 nan 0.000 0.508 12 R N 1.155 121.646 120.500 -0.015 0.000 2.173 12 R HA 0.011 4.351 4.340 -0.000 0.000 0.208 12 R C 1.208 177.336 176.300 -0.286 0.000 1.035 12 R CA 1.504 57.543 56.100 -0.103 0.000 1.004 12 R CB -0.482 29.712 30.300 -0.176 0.000 0.917 12 R HN 0.214 nan 8.270 nan 0.000 0.462 13 D N -0.966 119.282 120.400 -0.254 0.000 2.317 13 D HA -0.123 4.517 4.640 -0.000 0.000 0.211 13 D C 1.373 177.487 176.300 -0.310 0.000 0.966 13 D CA 0.646 54.435 54.000 -0.352 0.000 0.876 13 D CB -0.030 40.586 40.800 -0.307 0.000 0.927 13 D HN 0.291 nan 8.370 nan 0.000 0.519 14 F N 0.241 120.059 119.950 -0.219 0.000 2.149 14 F HA 0.009 4.536 4.527 -0.000 0.000 0.294 14 F C 1.792 177.618 175.800 0.043 0.000 1.095 14 F CA 0.621 58.551 58.000 -0.116 0.000 1.276 14 F CB -0.596 38.368 39.000 -0.060 0.000 1.023 14 F HN 0.000 nan 8.300 nan 0.000 0.480 15 L N 0.042 121.168 121.223 -0.161 0.000 2.042 15 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 15 L C 1.851 178.751 176.870 0.051 0.000 1.076 15 L CA 1.831 56.587 54.840 -0.139 0.000 0.749 15 L CB -1.372 40.790 42.059 0.170 0.000 0.893 15 L HN 0.232 nan 8.230 nan 0.000 0.432 16 Y N -1.765 118.495 120.300 -0.067 0.000 2.688 16 Y HA -0.139 4.411 4.550 0.000 0.000 0.311 16 Y C 1.337 177.390 175.900 0.254 0.000 1.185 16 Y CA 0.339 58.476 58.100 0.062 0.000 1.336 16 Y CB -0.675 37.843 38.460 0.097 0.000 1.015 16 Y HN 0.283 nan 8.280 nan 0.000 0.522 17 Y N -2.336 117.917 120.300 -0.078 0.000 2.701 17 Y HA 0.344 4.894 4.550 -0.000 0.000 0.275 17 Y C 2.247 178.019 175.900 -0.213 0.000 1.133 17 Y CA -0.082 57.946 58.100 -0.119 0.000 1.241 17 Y CB -0.843 37.557 38.460 -0.101 0.000 1.389 17 Y HN -0.081 nan 8.280 nan 0.000 0.486 18 A N -0.633 122.024 122.820 -0.272 0.000 2.076 18 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 18 A C 2.126 179.622 177.584 -0.147 0.000 1.160 18 A CA 2.349 54.194 52.037 -0.321 0.000 0.653 18 A CB -0.882 17.718 19.000 -0.666 0.000 0.801 18 A HN 0.396 nan 8.150 nan 0.000 0.455 19 T N -0.509 113.979 114.554 -0.111 0.000 2.739 19 T HA 0.186 4.536 4.350 -0.000 0.000 0.249 19 T C 2.308 176.967 174.700 -0.067 0.000 1.050 19 T CA 1.174 63.228 62.100 -0.076 0.000 1.165 19 T CB -0.460 68.359 68.868 -0.081 0.000 0.872 19 T HN 0.546 nan 8.240 nan 0.000 0.411 20 A N 1.121 123.903 122.820 -0.064 0.000 2.032 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.221 20 A C 2.361 179.892 177.584 -0.088 0.000 1.165 20 A CA 2.115 54.102 52.037 -0.083 0.000 0.645 20 A CB -1.257 17.677 19.000 -0.112 0.000 0.807 20 A HN 0.539 nan 8.150 nan 0.000 0.453 21 G N -0.784 107.966 108.800 -0.083 0.000 2.424 21 G HA2 0.093 4.053 3.960 -0.000 0.000 0.214 21 G HA3 0.093 4.053 3.960 -0.000 0.000 0.214 21 G C 1.762 176.635 174.900 -0.045 0.000 1.202 21 G CA 1.111 46.170 45.100 -0.068 0.000 0.793 21 G HN 0.817 nan 8.290 nan 0.000 0.534 22 A N 0.839 123.635 122.820 -0.040 0.000 2.024 22 A HA 0.127 4.447 4.320 -0.000 0.000 0.220 22 A C 2.573 180.141 177.584 -0.026 0.000 1.164 22 A CA 2.128 54.150 52.037 -0.026 0.000 0.643 22 A CB -0.932 18.054 19.000 -0.023 0.000 0.806 22 A HN 0.523 nan 8.150 nan 0.000 0.451 23 G N -0.419 108.359 108.800 -0.037 0.000 2.484 23 G HA2 0.008 3.968 3.960 -0.000 0.000 0.215 23 G HA3 0.008 3.968 3.960 -0.000 0.000 0.215 23 G C 1.797 176.680 174.900 -0.029 0.000 1.219 23 G CA 1.403 46.482 45.100 -0.034 0.000 0.791 23 G HN 0.863 nan 8.290 nan 0.000 0.550 24 A N -0.082 122.716 122.820 -0.037 0.000 2.032 24 A HA -0.005 4.315 4.320 -0.000 0.000 0.221 24 A C 2.568 180.142 177.584 -0.018 0.000 1.165 24 A CA 2.086 54.105 52.037 -0.031 0.000 0.645 24 A CB -0.550 18.424 19.000 -0.043 0.000 0.807 24 A HN 0.323 nan 8.150 nan 0.000 0.453 25 V N -0.546 119.358 119.914 -0.017 0.000 2.379 25 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 25 V C 2.996 179.092 176.094 0.003 0.000 1.044 25 V CA 1.793 64.088 62.300 -0.008 0.000 1.036 25 V CB -1.318 30.500 31.823 -0.008 0.000 0.664 25 V HN 0.619 nan 8.190 nan 0.000 0.453 26 A N 0.198 123.018 122.820 0.000 0.000 1.858 26 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 26 A C 2.412 180.004 177.584 0.014 0.000 1.190 26 A CA 2.513 54.554 52.037 0.008 0.000 0.617 26 A CB -1.234 17.766 19.000 0.000 0.000 0.827 26 A HN 0.470 nan 8.150 nan 0.000 0.443 27 T N -0.015 114.543 114.554 0.006 0.000 2.685 27 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 27 T C 1.869 176.586 174.700 0.028 0.000 1.034 27 T CA 1.748 63.854 62.100 0.010 0.000 1.149 27 T CB -0.713 68.155 68.868 0.000 0.000 0.860 27 T HN 0.627 nan 8.240 nan 0.000 0.449 28 G N 1.014 109.833 108.800 0.031 0.000 2.414 28 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.215 28 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.215 28 G C 1.858 176.816 174.900 0.097 0.000 1.188 28 G CA 0.787 45.920 45.100 0.055 0.000 0.783 28 G HN 0.595 nan 8.290 nan 0.000 0.537 29 A N 0.878 123.744 122.820 0.077 0.000 2.084 29 A HA 0.207 4.527 4.320 -0.000 0.000 0.221 29 A C 2.668 180.319 177.584 0.113 0.000 1.161 29 A CA 2.322 54.422 52.037 0.106 0.000 0.653 29 A CB -0.507 18.532 19.000 0.064 0.000 0.802 29 A HN 0.726 nan 8.150 nan 0.000 0.457 30 A N -0.790 122.074 122.820 0.073 0.000 1.850 30 A HA 0.124 4.444 4.320 -0.000 0.000 0.212 30 A C 2.147 179.757 177.584 0.043 0.000 1.208 30 A CA 1.344 53.407 52.037 0.043 0.000 0.609 30 A CB -0.951 18.063 19.000 0.023 0.000 0.860 30 A HN 0.373 nan 8.150 nan 0.000 0.448 31 V N -0.541 119.409 119.914 0.060 0.000 2.392 31 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 31 V C 2.226 178.372 176.094 0.086 0.000 1.059 31 V CA 1.929 64.263 62.300 0.058 0.000 1.051 31 V CB -1.049 30.815 31.823 0.069 0.000 0.658 31 V HN 0.799 nan 8.190 nan 0.000 0.455 32 W N 2.544 123.835 121.300 -0.015 0.000 2.315 32 W HA -0.167 4.493 4.660 0.000 0.000 0.323 32 W C -0.326 176.184 176.519 -0.014 0.000 1.233 32 W CA 2.265 59.602 57.345 -0.014 0.000 1.267 32 W CB -1.567 27.885 29.460 -0.013 0.000 1.160 32 W HN 0.313 nan 8.180 nan 0.000 0.474 33 P HA -0.205 nan 4.420 nan 0.000 0.219 33 P C 1.928 179.011 177.300 -0.361 0.000 1.146 33 P CA 1.611 64.433 63.100 -0.462 0.000 0.808 33 P CB -0.473 31.122 31.700 -0.175 0.000 0.779 34 L N -1.341 119.737 121.223 -0.242 0.000 2.201 34 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 34 L C 2.570 179.310 176.870 -0.217 0.000 1.105 34 L CA 1.060 55.795 54.840 -0.174 0.000 0.775 34 L CB -0.399 41.602 42.059 -0.098 0.000 0.913 34 L HN -0.079 nan 8.230 nan 0.000 0.440 35 I N -1.137 119.240 120.570 -0.321 0.000 2.729 35 I HA -0.136 4.034 4.170 -0.000 0.000 0.256 35 I C 2.058 177.886 176.117 -0.482 0.000 1.115 35 I CA 0.502 61.614 61.300 -0.314 0.000 1.446 35 I CB -0.225 37.643 38.000 -0.220 0.000 1.176 35 I HN 0.178 nan 8.210 nan 0.000 0.446 36 N N 1.400 119.537 118.700 -0.938 0.000 2.348 36 N HA -0.261 4.479 4.740 -0.000 0.000 0.185 36 N C 1.936 177.199 175.510 -0.412 0.000 1.019 36 N CA 1.129 53.653 53.050 -0.876 0.000 0.880 36 N CB -0.146 37.525 38.487 -1.360 0.000 0.965 36 N HN 0.326 nan 8.380 nan 0.000 0.437 37 Q N -0.038 119.559 119.800 -0.339 0.000 2.364 37 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 37 Q C 1.353 177.264 176.000 -0.150 0.000 0.977 37 Q CA 1.092 56.774 55.803 -0.201 0.000 0.885 37 Q CB -0.229 28.410 28.738 -0.164 0.000 0.941 37 Q HN 0.542 nan 8.270 nan 0.000 0.464 38 M N 0.502 120.007 119.600 -0.159 0.000 2.506 38 M HA 0.043 4.523 4.480 -0.000 0.000 0.260 38 M C 0.306 176.552 176.300 -0.091 0.000 1.104 38 M CA -0.021 55.213 55.300 -0.110 0.000 1.112 38 M CB 0.190 32.730 32.600 -0.100 0.000 1.401 38 M HN 0.062 nan 8.290 nan 0.000 0.473 39 N N 1.113 119.753 118.700 -0.100 0.000 2.371 39 N HA 0.157 4.897 4.740 -0.000 0.000 0.243 39 N C -2.355 173.122 175.510 -0.053 0.000 1.287 39 N CA -0.770 52.243 53.050 -0.062 0.000 0.911 39 N CB -0.304 38.159 38.487 -0.040 0.000 1.142 39 N HN -0.099 nan 8.380 nan 0.000 0.451 40 P HA -0.029 nan 4.420 nan 0.000 0.260 40 P C -0.317 176.962 177.300 -0.034 0.000 1.172 40 P CA 0.409 63.485 63.100 -0.039 0.000 0.760 40 P CB 0.286 31.964 31.700 -0.036 0.000 0.773 41 S N 2.436 118.114 115.700 -0.036 0.000 2.624 41 S HA 0.333 4.803 4.470 -0.000 0.000 0.263 41 S C 1.541 176.128 174.600 -0.023 0.000 1.287 41 S CA -0.240 57.941 58.200 -0.031 0.000 0.990 41 S CB 0.690 63.870 63.200 -0.033 0.000 0.950 41 S HN 0.503 nan 8.310 nan 0.000 0.561 42 A N 0.834 123.643 122.820 -0.018 0.000 2.186 42 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 42 A C 1.786 179.363 177.584 -0.011 0.000 1.159 42 A CA 1.476 53.506 52.037 -0.011 0.000 0.680 42 A CB -0.834 18.162 19.000 -0.008 0.000 0.787 42 A HN 0.922 nan 8.150 nan 0.000 0.467 43 D N -0.082 120.309 120.400 -0.015 0.000 2.240 43 D HA -0.072 4.568 4.640 -0.000 0.000 0.206 43 D C 1.658 177.948 176.300 -0.017 0.000 0.963 43 D CA 1.423 55.414 54.000 -0.014 0.000 0.863 43 D CB -0.750 40.041 40.800 -0.015 0.000 0.973 43 D HN 0.362 nan 8.370 nan 0.000 0.501 44 V N 0.197 120.096 119.914 -0.024 0.000 2.535 44 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 44 V C 2.375 178.449 176.094 -0.034 0.000 1.045 44 V CA 0.898 63.178 62.300 -0.034 0.000 1.058 44 V CB -1.033 30.766 31.823 -0.041 0.000 0.689 44 V HN 0.030 nan 8.190 nan 0.000 0.461 45 Q N 0.720 120.505 119.800 -0.026 0.000 2.488 45 Q HA 0.128 4.468 4.340 -0.000 0.000 0.211 45 Q C 2.071 178.064 176.000 -0.011 0.000 0.967 45 Q CA 1.093 56.884 55.803 -0.020 0.000 0.926 45 Q CB -0.172 28.559 28.738 -0.013 0.000 0.992 45 Q HN 0.720 nan 8.270 nan 0.000 0.506 46 A N 0.370 123.184 122.820 -0.009 0.000 2.275 46 A HA 0.141 4.461 4.320 -0.000 0.000 0.212 46 A C 0.749 178.336 177.584 0.006 0.000 1.201 46 A CA -0.179 51.859 52.037 0.002 0.000 0.843 46 A CB 0.043 19.045 19.000 0.003 0.000 0.873 46 A HN 0.200 nan 8.150 nan 0.000 0.492 47 L N -0.172 121.046 121.223 -0.009 0.000 2.490 47 L HA 0.267 4.607 4.340 -0.000 0.000 0.274 47 L C 1.192 178.072 176.870 0.016 0.000 1.201 47 L CA -0.066 54.768 54.840 -0.009 0.000 0.869 47 L CB 0.883 42.906 42.059 -0.060 0.000 1.123 47 L HN 0.343 nan 8.230 nan 0.000 0.484 48 A N 2.738 125.597 122.820 0.064 0.000 2.538 48 A HA 0.557 4.877 4.320 -0.000 0.000 0.214 48 A C 0.374 178.085 177.584 0.212 0.000 2.355 48 A CA 0.639 52.741 52.037 0.109 0.000 1.493 48 A CB 0.530 19.591 19.000 0.102 0.000 1.143 48 A HN 0.634 nan 8.150 nan 0.000 0.452 49 S N -1.411 114.425 115.700 0.226 0.000 2.685 49 S HA 0.756 5.226 4.470 -0.000 0.000 0.282 49 S C -0.833 173.868 174.600 0.168 0.000 1.159 49 S CA 0.030 58.362 58.200 0.220 0.000 0.833 49 S CB 1.189 64.394 63.200 0.009 0.000 1.151 49 S HN 1.474 nan 8.310 nan 0.000 0.485 50 I N -1.930 118.579 120.570 -0.101 0.000 3.195 50 I HA 0.795 4.965 4.170 -0.000 0.000 0.313 50 I C -2.062 173.851 176.117 -0.339 0.000 1.237 50 I CA -1.313 59.977 61.300 -0.017 0.000 0.963 50 I CB 1.932 39.961 38.000 0.048 0.000 1.278 50 I HN 0.558 nan 8.210 nan 0.000 0.460 51 F N 2.535 122.408 119.950 -0.128 0.000 2.507 51 F HA 0.702 5.229 4.527 -0.000 0.000 0.325 51 F C -0.265 175.442 175.800 -0.155 0.000 1.116 51 F CA -0.885 57.021 58.000 -0.157 0.000 0.930 51 F CB 2.135 41.065 39.000 -0.116 0.000 1.146 51 F HN 0.145 nan 8.300 nan 0.000 0.447 52 V N 1.549 121.403 119.914 -0.100 0.000 2.513 52 V HA 0.322 4.442 4.120 -0.000 0.000 0.299 52 V C -0.854 175.168 176.094 -0.119 0.000 1.035 52 V CA -0.837 61.396 62.300 -0.111 0.000 0.889 52 V CB 1.974 33.691 31.823 -0.177 0.000 0.988 52 V HN 0.645 nan 8.190 nan 0.000 0.440 53 D N 2.708 123.068 120.400 -0.067 0.000 2.347 53 D HA 0.357 4.997 4.640 -0.000 0.000 0.235 53 D C 0.475 176.744 176.300 -0.052 0.000 1.149 53 D CA -0.320 53.645 54.000 -0.059 0.000 0.850 53 D CB 1.570 42.359 40.800 -0.019 0.000 1.061 53 D HN 0.429 nan 8.370 nan 0.000 0.487 54 V N 1.432 121.293 119.914 -0.088 0.000 3.170 54 V HA 0.200 4.320 4.120 -0.000 0.000 0.354 54 V C 1.369 177.515 176.094 0.087 0.000 1.350 54 V CA -0.193 62.099 62.300 -0.013 0.000 1.244 54 V CB -0.094 31.620 31.823 -0.181 0.000 1.222 54 V HN 0.374 nan 8.190 nan 0.000 0.478 55 S N 2.691 118.426 115.700 0.057 0.000 2.351 55 S HA -0.210 4.260 4.470 -0.000 0.000 0.220 55 S C 2.164 176.827 174.600 0.105 0.000 1.035 55 S CA 2.245 60.492 58.200 0.077 0.000 1.031 55 S CB -0.466 62.761 63.200 0.046 0.000 0.928 55 S HN 0.979 nan 8.310 nan 0.000 0.433 56 S N 1.317 117.070 115.700 0.088 0.000 2.481 56 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 56 S C 0.731 175.395 174.600 0.107 0.000 0.996 56 S CA 0.036 58.286 58.200 0.083 0.000 0.942 56 S CB -0.797 62.438 63.200 0.059 0.000 0.768 56 S HN 0.220 nan 8.310 nan 0.000 0.520 57 V N 2.952 122.963 119.914 0.162 0.000 2.442 57 V HA 0.162 4.282 4.120 -0.000 0.000 0.272 57 V C 0.523 176.701 176.094 0.139 0.000 0.989 57 V CA 0.062 62.474 62.300 0.186 0.000 1.123 57 V CB -1.025 31.010 31.823 0.354 0.000 1.008 57 V HN 0.340 nan 8.190 nan 0.000 0.469 58 E N 8.237 128.473 120.200 0.061 0.000 2.349 58 E HA 0.353 4.703 4.350 -0.000 0.000 0.262 58 E C -2.289 174.285 176.600 -0.042 0.000 1.088 58 E CA -1.963 54.448 56.400 0.018 0.000 0.899 58 E CB 0.790 30.496 29.700 0.009 0.000 1.044 58 E HN 0.443 nan 8.360 nan 0.000 0.420 59 P HA 0.154 nan 4.420 nan 0.000 0.276 59 P C 0.121 177.367 177.300 -0.091 0.000 1.235 59 P CA 0.348 63.372 63.100 -0.126 0.000 0.772 59 P CB 0.967 32.592 31.700 -0.124 0.000 0.871 60 G N 1.348 110.088 108.800 -0.101 0.000 2.184 60 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.206 60 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.206 60 G C -0.292 174.566 174.900 -0.070 0.000 0.995 60 G CA -0.320 44.730 45.100 -0.084 0.000 0.651 60 G HN 0.528 nan 8.290 nan 0.000 0.511 61 V N 0.982 120.862 119.914 -0.055 0.000 2.581 61 V HA 0.699 4.819 4.120 -0.000 0.000 0.303 61 V C 0.246 176.341 176.094 0.001 0.000 1.041 61 V CA -0.558 61.726 62.300 -0.025 0.000 0.907 61 V CB 1.863 33.685 31.823 -0.000 0.000 0.994 61 V HN 0.408 nan 8.190 nan 0.000 0.442 62 Q N 2.795 122.598 119.800 0.004 0.000 2.316 62 Q HA 0.609 4.949 4.340 -0.000 0.000 0.264 62 Q C -1.673 174.353 176.000 0.044 0.000 0.987 62 Q CA -0.750 55.072 55.803 0.033 0.000 0.852 62 Q CB 1.956 30.685 28.738 -0.016 0.000 1.287 62 Q HN 0.642 nan 8.270 nan 0.000 0.448 63 L N 3.335 124.613 121.223 0.092 0.000 2.287 63 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 63 L C -1.028 175.917 176.870 0.124 0.000 1.022 63 L CA 0.144 55.041 54.840 0.095 0.000 0.814 63 L CB 1.910 44.035 42.059 0.109 0.000 1.217 63 L HN 0.612 nan 8.230 nan 0.000 0.420 64 T N 4.192 118.819 114.554 0.122 0.000 2.771 64 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 64 T C -0.533 174.252 174.700 0.143 0.000 0.982 64 T CA -0.430 61.792 62.100 0.204 0.000 0.978 64 T CB 1.438 70.444 68.868 0.230 0.000 0.930 64 T HN 0.290 nan 8.240 nan 0.000 0.447 65 V N 3.005 122.999 119.914 0.133 0.000 2.823 65 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 65 V C -0.021 176.139 176.094 0.110 0.000 1.072 65 V CA -1.091 61.261 62.300 0.087 0.000 0.937 65 V CB 2.378 34.218 31.823 0.027 0.000 1.013 65 V HN 0.739 nan 8.190 nan 0.000 0.430 66 K N 2.695 123.164 120.400 0.116 0.000 2.143 66 K HA 0.583 4.903 4.320 -0.000 0.000 0.272 66 K C -1.798 174.941 176.600 0.232 0.000 1.001 66 K CA -0.314 56.062 56.287 0.148 0.000 0.915 66 K CB 1.100 33.665 32.500 0.109 0.000 1.047 66 K HN 0.500 nan 8.250 nan 0.000 0.458 67 F N 5.419 125.412 119.950 0.072 0.000 2.623 67 F HA 0.237 4.764 4.527 0.000 0.000 0.323 67 F C -0.357 175.558 175.800 0.191 0.000 1.158 67 F CA -0.757 57.285 58.000 0.070 0.000 1.030 67 F CB 0.549 39.513 39.000 -0.060 0.000 1.280 67 F HN 0.632 nan 8.300 nan 0.000 0.474 68 L N 6.095 127.077 121.223 -0.402 0.000 4.001 68 L HA -0.289 4.051 4.340 -0.000 0.000 0.413 68 L C 1.190 177.982 176.870 -0.131 0.000 1.185 68 L CA 1.063 55.696 54.840 -0.345 0.000 0.963 68 L CB -1.895 39.873 42.059 -0.486 0.000 1.976 68 L HN 1.401 nan 8.230 nan 0.000 0.939 69 G N -0.906 107.868 108.800 -0.042 0.000 2.212 69 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 69 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 69 G C 0.340 175.245 174.900 0.007 0.000 0.978 69 G CA 1.030 46.120 45.100 -0.017 0.000 0.632 69 G HN 0.472 nan 8.290 nan 0.000 0.537 70 K N 1.160 121.595 120.400 0.058 0.000 2.208 70 K HA 0.576 4.896 4.320 -0.000 0.000 0.247 70 K C -2.539 174.191 176.600 0.218 0.000 0.953 70 K CA -2.004 54.335 56.287 0.086 0.000 0.837 70 K CB 2.555 35.037 32.500 -0.031 0.000 1.131 70 K HN 0.049 nan 8.250 nan 0.000 0.431 71 P HA 0.311 nan 4.420 nan 0.000 0.286 71 P C -0.848 176.488 177.300 0.059 0.000 1.261 71 P CA -0.271 62.899 63.100 0.117 0.000 0.821 71 P CB 1.045 32.799 31.700 0.089 0.000 1.013 72 I N 2.894 123.479 120.570 0.025 0.000 2.439 72 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 72 I C -0.281 175.872 176.117 0.059 0.000 1.021 72 I CA -0.937 60.282 61.300 -0.136 0.000 1.091 72 I CB 1.002 38.818 38.000 -0.307 0.000 1.242 72 I HN 0.116 nan 8.210 nan 0.000 0.439 73 F N 7.022 126.922 119.950 -0.084 0.000 2.399 73 F HA 0.436 4.963 4.527 -0.000 0.000 0.342 73 F C 0.432 176.221 175.800 -0.018 0.000 1.106 73 F CA -0.913 57.067 58.000 -0.034 0.000 1.196 73 F CB 0.632 39.581 39.000 -0.085 0.000 1.163 73 F HN 0.168 nan 8.300 nan 0.000 0.547 74 I N 3.954 124.676 120.570 0.254 0.000 2.517 74 I HA 0.270 4.440 4.170 -0.000 0.000 0.280 74 I C -0.354 175.910 176.117 0.244 0.000 1.061 74 I CA -0.416 61.015 61.300 0.220 0.000 1.091 74 I CB 1.522 39.619 38.000 0.162 0.000 1.205 74 I HN 0.476 nan 8.210 nan 0.000 0.459 75 R N 5.598 126.250 120.500 0.254 0.000 2.393 75 R HA 0.518 4.858 4.340 -0.000 0.000 0.310 75 R C -0.538 175.777 176.300 0.024 0.000 0.968 75 R CA -0.766 55.436 56.100 0.170 0.000 0.867 75 R CB 1.811 32.267 30.300 0.259 0.000 1.124 75 R HN 0.529 nan 8.270 nan 0.000 0.450 76 R N 4.372 124.771 120.500 -0.169 0.000 2.215 76 R HA 0.247 4.587 4.340 -0.000 0.000 0.337 76 R C -0.459 175.658 176.300 -0.306 0.000 1.010 76 R CA -0.485 55.277 56.100 -0.563 0.000 0.871 76 R CB 0.639 30.508 30.300 -0.719 0.000 1.134 76 R HN 0.581 nan 8.270 nan 0.000 0.477 77 R N 1.480 121.827 120.500 -0.254 0.000 2.582 77 R HA 0.110 4.450 4.340 -0.000 0.000 0.271 77 R C 0.530 176.745 176.300 -0.142 0.000 1.078 77 R CA -0.038 55.979 56.100 -0.139 0.000 1.127 77 R CB 0.921 31.182 30.300 -0.065 0.000 1.038 77 R HN 0.649 nan 8.270 nan 0.000 0.500 78 T N -1.902 112.593 114.554 -0.098 0.000 2.810 78 T HA 0.105 4.455 4.350 -0.000 0.000 0.277 78 T C 1.067 175.729 174.700 -0.062 0.000 0.973 78 T CA -0.719 61.332 62.100 -0.082 0.000 0.949 78 T CB 0.848 69.675 68.868 -0.069 0.000 1.075 78 T HN 0.542 nan 8.240 nan 0.000 0.537 79 E N 0.160 120.330 120.200 -0.050 0.000 2.072 79 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 79 E C 2.526 179.110 176.600 -0.027 0.000 0.982 79 E CA 0.905 57.284 56.400 -0.035 0.000 0.803 79 E CB -0.438 29.244 29.700 -0.030 0.000 0.755 79 E HN 0.737 nan 8.360 nan 0.000 0.453 80 A N 1.781 124.583 122.820 -0.030 0.000 1.873 80 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 80 A C 1.703 179.276 177.584 -0.018 0.000 1.193 80 A CA 2.267 54.289 52.037 -0.026 0.000 0.629 80 A CB -0.738 18.241 19.000 -0.034 0.000 0.826 80 A HN 0.136 nan 8.150 nan 0.000 0.447 81 D N -0.263 120.122 120.400 -0.026 0.000 2.123 81 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 81 D C 1.725 178.034 176.300 0.015 0.000 0.992 81 D CA 1.666 55.658 54.000 -0.012 0.000 0.833 81 D CB -0.225 40.557 40.800 -0.029 0.000 0.954 81 D HN 0.579 nan 8.370 nan 0.000 0.455 82 I N -0.070 120.502 120.570 0.003 0.000 2.617 82 I HA -0.096 4.074 4.170 -0.000 0.000 0.256 82 I C 2.116 178.245 176.117 0.020 0.000 1.167 82 I CA 0.423 61.733 61.300 0.016 0.000 1.469 82 I CB -0.153 37.846 38.000 -0.000 0.000 1.098 82 I HN -0.059 nan 8.210 nan 0.000 0.436 83 E N 1.976 122.182 120.200 0.010 0.000 2.000 83 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 83 E C 2.040 178.654 176.600 0.024 0.000 1.011 83 E CA 1.763 58.170 56.400 0.011 0.000 0.836 83 E CB -0.262 29.439 29.700 0.002 0.000 0.778 83 E HN 0.183 nan 8.360 nan 0.000 0.462 84 L N 0.386 121.625 121.223 0.027 0.000 2.081 84 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 84 L C 2.353 179.263 176.870 0.067 0.000 1.080 84 L CA 2.087 56.953 54.840 0.044 0.000 0.754 84 L CB -1.216 40.871 42.059 0.047 0.000 0.893 84 L HN 0.361 nan 8.230 nan 0.000 0.433 85 G N -0.749 108.094 108.800 0.073 0.000 2.418 85 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 85 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 85 G C 1.740 176.684 174.900 0.073 0.000 1.158 85 G CA 0.534 45.688 45.100 0.090 0.000 0.771 85 G HN 0.370 nan 8.290 nan 0.000 0.545 86 R N 0.711 121.244 120.500 0.055 0.000 2.236 86 R HA 0.026 4.366 4.340 -0.000 0.000 0.208 86 R C 2.180 178.505 176.300 0.041 0.000 1.036 86 R CA 0.991 57.118 56.100 0.045 0.000 1.001 86 R CB -0.084 30.236 30.300 0.034 0.000 0.896 86 R HN 0.452 nan 8.270 nan 0.000 0.464 87 S N 0.085 115.810 115.700 0.042 0.000 2.763 87 S HA 0.162 4.632 4.470 -0.000 0.000 0.237 87 S C 0.213 174.839 174.600 0.044 0.000 0.966 87 S CA -0.506 57.716 58.200 0.036 0.000 1.017 87 S CB 0.128 63.346 63.200 0.029 0.000 0.780 87 S HN -0.102 nan 8.310 nan 0.000 0.476 88 V N 2.810 122.755 119.914 0.053 0.000 2.588 88 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 88 V C -0.785 175.339 176.094 0.049 0.000 1.042 88 V CA -0.941 61.394 62.300 0.059 0.000 0.877 88 V CB 2.019 33.892 31.823 0.084 0.000 0.996 88 V HN 0.483 nan 8.190 nan 0.000 0.425 89 Q N 4.285 124.110 119.800 0.043 0.000 2.296 89 Q HA 0.209 4.549 4.340 -0.000 0.000 0.262 89 Q C 1.098 177.119 176.000 0.036 0.000 0.981 89 Q CA -0.366 55.458 55.803 0.035 0.000 0.905 89 Q CB 1.187 29.943 28.738 0.029 0.000 1.186 89 Q HN 0.743 nan 8.270 nan 0.000 0.399 90 L N 3.349 124.593 121.223 0.034 0.000 2.085 90 L HA -0.238 4.102 4.340 -0.000 0.000 0.218 90 L C 1.676 178.562 176.870 0.027 0.000 1.080 90 L CA 2.592 57.451 54.840 0.032 0.000 0.776 90 L CB -0.540 41.536 42.059 0.028 0.000 0.891 90 L HN 0.893 nan 8.230 nan 0.000 0.437 91 G N -2.083 106.731 108.800 0.024 0.000 2.776 91 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.209 91 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.209 91 G C 1.234 176.147 174.900 0.022 0.000 1.145 91 G CA 0.300 45.412 45.100 0.020 0.000 0.791 91 G HN 0.576 nan 8.290 nan 0.000 0.530 92 Q N -0.700 119.118 119.800 0.029 0.000 2.352 92 Q HA 0.282 4.622 4.340 -0.000 0.000 0.212 92 Q C 0.505 176.525 176.000 0.034 0.000 0.888 92 Q CA -0.147 55.678 55.803 0.036 0.000 0.934 92 Q CB 0.619 29.387 28.738 0.049 0.000 1.093 92 Q HN 0.383 nan 8.270 nan 0.000 0.523 93 L N 0.577 121.815 121.223 0.025 0.000 2.399 93 L HA 0.136 4.476 4.340 -0.000 0.000 0.266 93 L C 1.511 178.376 176.870 -0.009 0.000 1.114 93 L CA -0.449 54.397 54.840 0.010 0.000 0.804 93 L CB 0.915 42.986 42.059 0.021 0.000 1.146 93 L HN -0.105 nan 8.230 nan 0.000 0.451 94 V N -1.554 118.337 119.914 -0.038 0.000 2.407 94 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 94 V C 0.509 176.587 176.094 -0.027 0.000 1.041 94 V CA 0.994 63.268 62.300 -0.044 0.000 1.040 94 V CB -0.478 31.297 31.823 -0.081 0.000 0.671 94 V HN 0.800 nan 8.190 nan 0.000 0.455 95 D N -0.447 119.939 120.400 -0.022 0.000 2.193 95 D HA 0.329 4.969 4.640 -0.000 0.000 0.244 95 D C 0.655 176.961 176.300 0.011 0.000 1.064 95 D CA 0.005 54.004 54.000 -0.003 0.000 0.845 95 D CB 2.050 42.854 40.800 0.006 0.000 1.148 95 D HN 0.005 nan 8.370 nan 0.000 0.464 96 T N 2.095 116.657 114.554 0.014 0.000 3.014 96 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 96 T C 0.807 175.522 174.700 0.026 0.000 1.060 96 T CA -0.253 61.859 62.100 0.020 0.000 1.040 96 T CB -0.078 68.799 68.868 0.016 0.000 0.971 96 T HN 0.356 nan 8.240 nan 0.000 0.497 97 N N 1.089 119.805 118.700 0.026 0.000 2.530 97 N HA 0.275 5.015 4.740 -0.000 0.000 0.277 97 N C 1.051 176.584 175.510 0.039 0.000 1.168 97 N CA 0.145 53.213 53.050 0.030 0.000 0.979 97 N CB 1.498 40.001 38.487 0.026 0.000 1.141 97 N HN 0.141 nan 8.380 nan 0.000 0.459 98 A N 3.118 125.963 122.820 0.041 0.000 2.067 98 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 98 A C 0.666 178.282 177.584 0.053 0.000 1.156 98 A CA 0.451 52.517 52.037 0.048 0.000 0.683 98 A CB -0.058 18.969 19.000 0.046 0.000 0.808 98 A HN 0.804 nan 8.150 nan 0.000 0.455 99 R N -0.746 119.782 120.500 0.048 0.000 3.525 99 R HA -0.154 4.186 4.340 -0.000 0.000 0.276 99 R C -0.578 175.760 176.300 0.063 0.000 1.116 99 R CA 0.892 57.024 56.100 0.054 0.000 0.745 99 R CB -2.776 27.560 30.300 0.060 0.000 1.185 99 R HN 0.628 nan 8.270 nan 0.000 0.454 100 N N 0.198 118.930 118.700 0.054 0.000 2.444 100 N HA 0.414 5.154 4.740 -0.000 0.000 0.262 100 N C 0.724 176.262 175.510 0.047 0.000 0.974 100 N CA 0.479 53.559 53.050 0.051 0.000 0.933 100 N CB 1.521 40.035 38.487 0.045 0.000 1.137 100 N HN 0.195 nan 8.380 nan 0.000 0.498 101 A N 3.814 126.666 122.820 0.052 0.000 2.168 101 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 101 A C 1.539 179.142 177.584 0.031 0.000 1.152 101 A CA 0.697 52.764 52.037 0.049 0.000 0.716 101 A CB -0.100 18.941 19.000 0.069 0.000 0.794 101 A HN 0.715 nan 8.150 nan 0.000 0.465 102 N N 0.367 119.081 118.700 0.024 0.000 2.220 102 N HA 0.050 4.790 4.740 -0.000 0.000 0.182 102 N C 1.226 176.748 175.510 0.021 0.000 1.023 102 N CA 1.179 54.239 53.050 0.017 0.000 0.856 102 N CB -0.317 38.178 38.487 0.015 0.000 0.997 102 N HN 0.743 nan 8.380 nan 0.000 0.429 103 I N -0.507 120.078 120.570 0.026 0.000 3.468 103 I HA 0.280 4.450 4.170 -0.000 0.000 0.299 103 I C 0.266 176.398 176.117 0.024 0.000 1.141 103 I CA -0.761 60.554 61.300 0.025 0.000 0.950 103 I CB 0.303 38.320 38.000 0.028 0.000 1.522 103 I HN -0.190 nan 8.210 nan 0.000 0.699 104 D N 0.474 120.887 120.400 0.022 0.000 2.419 104 D HA 0.212 4.852 4.640 -0.000 0.000 0.236 104 D C 0.990 177.304 176.300 0.023 0.000 1.165 104 D CA 0.671 54.684 54.000 0.021 0.000 0.882 104 D CB 1.286 42.097 40.800 0.018 0.000 1.201 104 D HN 0.658 nan 8.370 nan 0.000 0.443 105 A N 2.203 125.036 122.820 0.022 0.000 2.119 105 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 105 A C 1.779 179.376 177.584 0.021 0.000 1.153 105 A CA 1.166 53.216 52.037 0.022 0.000 0.692 105 A CB -0.304 18.708 19.000 0.020 0.000 0.799 105 A HN 0.596 nan 8.150 nan 0.000 0.458 106 G N -1.002 107.810 108.800 0.019 0.000 3.233 106 G HA2 0.436 4.396 3.960 -0.000 0.000 0.234 106 G HA3 0.436 4.396 3.960 -0.000 0.000 0.234 106 G C 0.710 175.622 174.900 0.020 0.000 1.137 106 G CA 0.534 45.645 45.100 0.018 0.000 0.763 106 G HN 0.703 nan 8.290 nan 0.000 0.549 107 A N 0.493 123.327 122.820 0.023 0.000 2.552 107 A HA 0.412 4.732 4.320 -0.000 0.000 0.241 107 A C 0.168 177.768 177.584 0.028 0.000 1.103 107 A CA 0.294 52.346 52.037 0.026 0.000 0.789 107 A CB 0.194 19.212 19.000 0.030 0.000 1.050 107 A HN 0.449 nan 8.150 nan 0.000 0.515 108 E N -0.303 119.914 120.200 0.029 0.000 2.212 108 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 108 E C -0.099 176.523 176.600 0.038 0.000 0.902 108 E CA -0.361 56.058 56.400 0.031 0.000 0.779 108 E CB 1.642 31.359 29.700 0.028 0.000 1.172 108 E HN 0.694 nan 8.360 nan 0.000 0.409 109 A N 2.499 125.343 122.820 0.040 0.000 2.167 109 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 109 A C 0.252 177.868 177.584 0.054 0.000 1.548 109 A CA 0.031 52.098 52.037 0.050 0.000 1.583 109 A CB -1.441 17.588 19.000 0.049 0.000 0.761 109 A HN 0.517 nan 8.150 nan 0.000 0.627 110 T N -1.396 113.188 114.554 0.050 0.000 2.743 110 T HA 0.193 4.543 4.350 -0.000 0.000 0.293 110 T C 0.945 175.681 174.700 0.059 0.000 0.945 110 T CA -0.106 62.025 62.100 0.051 0.000 1.030 110 T CB 1.580 70.473 68.868 0.042 0.000 0.912 110 T HN 0.469 nan 8.240 nan 0.000 0.483 111 D N 2.749 123.189 120.400 0.068 0.000 2.345 111 D HA -0.323 4.317 4.640 -0.000 0.000 0.190 111 D C 1.487 177.827 176.300 0.067 0.000 1.024 111 D CA 2.090 56.136 54.000 0.075 0.000 0.893 111 D CB 0.113 40.957 40.800 0.073 0.000 0.907 111 D HN 0.725 nan 8.370 nan 0.000 0.452 112 Q N 0.120 119.953 119.800 0.054 0.000 2.167 112 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 112 Q C 1.883 177.913 176.000 0.051 0.000 0.970 112 Q CA 1.030 56.862 55.803 0.049 0.000 0.855 112 Q CB -0.430 28.331 28.738 0.038 0.000 0.911 112 Q HN 0.462 nan 8.270 nan 0.000 0.438 113 N N -0.087 118.644 118.700 0.051 0.000 2.467 113 N HA 0.041 4.781 4.740 -0.000 0.000 0.184 113 N C 0.858 176.402 175.510 0.057 0.000 1.106 113 N CA 0.015 53.094 53.050 0.049 0.000 0.892 113 N CB 0.244 38.758 38.487 0.045 0.000 0.969 113 N HN 0.081 nan 8.380 nan 0.000 0.454 114 R N -0.274 120.267 120.500 0.068 0.000 2.476 114 R HA 0.085 4.425 4.340 -0.000 0.000 0.276 114 R C -0.174 176.180 176.300 0.090 0.000 0.941 114 R CA 0.133 56.279 56.100 0.076 0.000 1.088 114 R CB 0.960 31.310 30.300 0.084 0.000 1.216 114 R HN 0.117 nan 8.270 nan 0.000 0.533 115 T N -2.466 112.144 114.554 0.095 0.000 2.943 115 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 115 T C 1.132 175.908 174.700 0.126 0.000 1.015 115 T CA -0.797 61.376 62.100 0.123 0.000 1.042 115 T CB 1.862 70.798 68.868 0.113 0.000 1.055 115 T HN -0.108 nan 8.240 nan 0.000 0.500 116 L N 0.257 121.590 121.223 0.183 0.000 2.209 116 L HA 0.143 4.483 4.340 -0.000 0.000 0.207 116 L C 1.010 177.947 176.870 0.111 0.000 1.094 116 L CA 0.658 55.599 54.840 0.167 0.000 0.790 116 L CB -0.225 41.992 42.059 0.263 0.000 0.932 116 L HN 0.806 nan 8.230 nan 0.000 0.447 117 D N -1.836 118.642 120.400 0.129 0.000 2.478 117 D HA 0.030 4.670 4.640 -0.000 0.000 0.263 117 D C 0.590 176.920 176.300 0.051 0.000 1.153 117 D CA -0.372 53.660 54.000 0.053 0.000 1.038 117 D CB 0.845 41.701 40.800 0.093 0.000 1.120 117 D HN -0.279 nan 8.370 nan 0.000 0.564 118 E N -0.770 119.445 120.200 0.024 0.000 2.385 118 E HA 0.188 4.538 4.350 -0.000 0.000 0.194 118 E C 1.599 178.213 176.600 0.024 0.000 1.013 118 E CA 0.569 56.983 56.400 0.023 0.000 0.866 118 E CB -0.301 29.406 29.700 0.011 0.000 0.832 118 E HN 0.552 nan 8.360 nan 0.000 0.500 119 A N -0.311 122.523 122.820 0.025 0.000 2.119 119 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 119 A C 1.777 179.367 177.584 0.010 0.000 1.152 119 A CA 1.087 53.132 52.037 0.013 0.000 0.708 119 A CB -0.495 18.509 19.000 0.008 0.000 0.805 119 A HN 0.269 nan 8.150 nan 0.000 0.460 120 G N -0.860 107.959 108.800 0.033 0.000 2.153 120 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 120 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 120 G C 0.640 175.539 174.900 -0.001 0.000 0.994 120 G CA 0.740 45.862 45.100 0.036 0.000 0.698 120 G HN 0.573 nan 8.290 nan 0.000 0.521 121 E N -1.380 118.787 120.200 -0.055 0.000 2.112 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 121 E C 0.453 176.819 176.600 -0.390 0.000 0.979 121 E CA 0.522 56.761 56.400 -0.269 0.000 0.814 121 E CB 0.106 29.556 29.700 -0.417 0.000 0.762 121 E HN 0.694 nan 8.360 nan 0.000 0.460 122 W N 1.850 123.199 121.300 0.082 0.000 2.292 122 W HA 0.263 4.923 4.660 -0.000 0.000 0.352 122 W C -0.580 176.018 176.519 0.131 0.000 0.962 122 W CA -0.813 56.618 57.345 0.144 0.000 1.496 122 W CB 0.310 29.921 29.460 0.251 0.000 1.381 122 W HN -0.045 nan 8.180 nan 0.000 0.363 123 L N 4.966 126.353 121.223 0.274 0.000 2.260 123 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 123 L C -0.694 176.300 176.870 0.208 0.000 1.057 123 L CA -0.470 54.501 54.840 0.218 0.000 0.811 123 L CB 0.729 42.916 42.059 0.215 0.000 1.184 123 L HN 0.088 nan 8.230 nan 0.000 0.429 124 V N 7.606 127.599 119.914 0.132 0.000 2.349 124 V HA 0.556 4.676 4.120 -0.000 0.000 0.284 124 V C -0.024 176.029 176.094 -0.068 0.000 1.014 124 V CA -0.304 62.015 62.300 0.031 0.000 0.826 124 V CB 1.154 32.964 31.823 -0.022 0.000 1.009 124 V HN 0.927 nan 8.190 nan 0.000 0.431 125 M N 2.276 121.810 119.600 -0.111 0.000 2.664 125 M HA 0.631 5.111 4.480 -0.000 0.000 0.279 125 M C -1.598 174.540 176.300 -0.270 0.000 1.275 125 M CA -0.772 54.421 55.300 -0.177 0.000 0.829 125 M CB 1.982 34.502 32.600 -0.134 0.000 1.727 125 M HN 0.290 nan 8.290 nan 0.000 0.459 126 W N 0.965 122.108 121.300 -0.263 0.000 2.446 126 W HA 0.468 5.128 4.660 -0.000 0.000 0.316 126 W C 1.104 177.228 176.519 -0.659 0.000 1.376 126 W CA -0.283 56.854 57.345 -0.347 0.000 1.300 126 W CB 0.834 30.161 29.460 -0.222 0.000 1.351 126 W HN 0.882 nan 8.180 nan 0.000 0.530 127 G N 3.107 111.395 108.800 -0.853 0.000 3.397 127 G HA2 0.195 4.155 3.960 -0.000 0.000 0.248 127 G HA3 0.195 4.155 3.960 -0.000 0.000 0.248 127 G C -0.421 174.067 174.900 -0.686 0.000 1.284 127 G CA -0.312 43.743 45.100 -1.741 0.000 1.570 127 G HN 0.298 nan 8.290 nan 0.000 0.587 128 V N 0.954 120.643 119.914 -0.375 0.000 2.257 128 V HA 0.146 4.266 4.120 -0.000 0.000 0.269 128 V C 0.928 176.907 176.094 -0.190 0.000 1.040 128 V CA -1.689 60.474 62.300 -0.228 0.000 0.813 128 V CB 0.290 31.983 31.823 -0.217 0.000 1.065 128 V HN 0.384 nan 8.190 nan 0.000 0.457 129 C N 5.102 124.311 119.300 -0.150 0.000 2.378 129 C HA -0.017 4.443 4.460 -0.000 0.000 0.395 129 C C 2.207 177.221 174.990 0.041 0.000 1.476 129 C CA 1.098 60.094 59.018 -0.037 0.000 1.541 129 C CB -0.080 27.701 27.740 0.069 0.000 2.524 129 C HN 1.050 nan 8.230 nan 0.000 0.595 130 T N 2.015 116.651 114.554 0.136 0.000 3.160 130 T HA -0.053 4.297 4.350 -0.000 0.000 0.257 130 T C 1.417 176.198 174.700 0.135 0.000 1.147 130 T CA 1.537 63.695 62.100 0.096 0.000 1.064 130 T CB -0.530 68.401 68.868 0.106 0.000 0.949 130 T HN 0.962 nan 8.240 nan 0.000 0.526 131 H N 0.997 120.097 119.070 0.052 0.000 2.265 131 H HA 0.202 4.758 4.556 0.000 0.000 0.305 131 H C 1.340 176.655 175.328 -0.021 0.000 1.054 131 H CA 1.073 57.127 56.048 0.011 0.000 1.296 131 H CB 0.040 29.822 29.762 0.033 0.000 1.395 131 H HN 0.317 nan 8.280 nan 0.000 0.502 132 L N -1.087 120.025 121.223 -0.186 0.000 3.086 132 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 132 L C 1.170 177.977 176.870 -0.105 0.000 1.184 132 L CA 0.560 55.241 54.840 -0.266 0.000 1.002 132 L CB 1.831 43.626 42.059 -0.440 0.000 1.383 132 L HN 0.747 nan 8.230 nan 0.000 0.582 133 G N -0.727 108.043 108.800 -0.050 0.000 2.421 133 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.188 133 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.188 133 G C 0.407 175.278 174.900 -0.048 0.000 1.001 133 G CA -0.128 44.934 45.100 -0.064 0.000 0.693 133 G HN 0.177 nan 8.290 nan 0.000 0.479 134 c N 1.117 119.708 118.600 -0.015 0.000 2.801 134 c HA 0.559 5.129 4.570 -0.000 0.000 0.376 134 c C 1.601 175.677 174.090 -0.023 0.000 1.323 134 c CA 0.942 57.263 56.329 -0.015 0.000 2.170 134 c CB 1.108 43.610 42.510 -0.013 0.000 2.650 134 c HN 0.703 nan 8.230 nan 0.000 0.736 135 S N 3.150 118.859 115.700 0.016 0.000 2.434 135 S HA 0.355 4.825 4.470 -0.000 0.000 0.318 135 S C -2.142 172.558 174.600 0.167 0.000 1.062 135 S CA -1.036 57.207 58.200 0.071 0.000 1.116 135 S CB 0.149 63.435 63.200 0.143 0.000 0.977 135 S HN 0.643 nan 8.310 nan 0.000 0.480 136 P HA 0.119 nan 4.420 nan 0.000 0.268 136 P C -0.224 177.306 177.300 0.384 0.000 1.205 136 P CA -0.443 62.776 63.100 0.199 0.000 0.771 136 P CB 0.284 32.047 31.700 0.105 0.000 0.858 137 I N 2.074 122.815 120.570 0.285 0.000 2.815 137 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 137 I C 1.561 177.830 176.117 0.252 0.000 1.209 137 I CA 1.285 62.731 61.300 0.243 0.000 1.431 137 I CB -0.325 37.805 38.000 0.217 0.000 1.351 137 I HN 0.532 nan 8.210 nan 0.000 0.585 138 G N 2.538 111.366 108.800 0.048 0.000 3.122 138 G HA2 0.554 4.514 3.960 -0.000 0.000 0.180 138 G HA3 0.554 4.514 3.960 -0.000 0.000 0.180 138 G C 0.298 175.014 174.900 -0.307 0.000 1.279 138 G CA -0.424 44.505 45.100 -0.285 0.000 0.987 138 G HN 1.182 nan 8.290 nan 0.000 0.589 139 G N -1.645 106.927 108.800 -0.380 0.000 2.333 139 G HA2 0.132 4.092 3.960 -0.000 0.000 0.296 139 G HA3 0.132 4.092 3.960 -0.000 0.000 0.296 139 G C 0.379 175.121 174.900 -0.263 0.000 1.059 139 G CA 0.280 45.224 45.100 -0.260 0.000 1.050 139 G HN 1.818 nan 8.290 nan 0.000 0.508 140 V N -1.253 118.425 119.914 -0.392 0.000 5.695 140 V HA -0.089 4.031 4.120 -0.000 0.000 0.267 140 V C 0.941 176.932 176.094 -0.172 0.000 0.705 140 V CA 2.165 64.290 62.300 -0.291 0.000 0.971 140 V CB -1.392 30.313 31.823 -0.196 0.000 1.119 140 V HN 2.309 nan 8.190 nan 0.000 0.429 141 S N 2.162 117.778 115.700 -0.140 0.000 2.579 141 S HA 1.003 5.473 4.470 -0.000 0.000 0.272 141 S C -0.068 174.577 174.600 0.075 0.000 1.141 141 S CA 0.257 58.436 58.200 -0.035 0.000 0.843 141 S CB 2.556 65.750 63.200 -0.011 0.000 1.122 141 S HN 2.494 nan 8.310 nan 0.000 0.468 142 G N 0.829 109.677 108.800 0.080 0.000 2.422 142 G HA2 0.098 4.058 3.960 -0.000 0.000 0.607 142 G HA3 0.098 4.058 3.960 -0.000 0.000 0.607 142 G C -1.131 173.971 174.900 0.336 0.000 1.270 142 G CA -0.085 45.174 45.100 0.264 0.000 0.992 142 G HN 0.666 nan 8.290 nan 0.000 0.499 143 D N -0.269 120.534 120.400 0.673 0.000 2.402 143 D HA 0.350 4.990 4.640 -0.000 0.000 0.216 143 D C 0.663 176.860 176.300 -0.171 0.000 1.128 143 D CA 0.367 54.468 54.000 0.168 0.000 0.833 143 D CB 0.131 40.911 40.800 -0.035 0.000 0.971 143 D HN 0.202 nan 8.370 nan 0.000 0.503 144 F N -0.381 119.653 119.950 0.140 0.000 2.815 144 F HA 0.300 4.827 4.527 -0.000 0.000 0.323 144 F C 1.371 177.224 175.800 0.089 0.000 1.151 144 F CA -0.729 57.333 58.000 0.104 0.000 1.191 144 F CB 0.581 39.661 39.000 0.134 0.000 1.069 144 F HN -0.093 nan 8.300 nan 0.000 0.514 145 G N 0.964 109.858 108.800 0.156 0.000 2.295 145 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.287 145 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.287 145 G C 0.687 175.600 174.900 0.023 0.000 1.055 145 G CA 0.368 45.497 45.100 0.049 0.000 0.922 145 G HN 0.819 nan 8.290 nan 0.000 0.503 146 G N -1.350 107.499 108.800 0.082 0.000 2.890 146 G HA2 0.574 4.534 3.960 -0.000 0.000 0.199 146 G HA3 0.574 4.534 3.960 -0.000 0.000 0.199 146 G C -0.285 174.473 174.900 -0.237 0.000 1.729 146 G CA -0.171 44.933 45.100 0.006 0.000 0.767 146 G HN 0.376 nan 8.290 nan 0.000 0.804 147 W N -0.430 121.035 121.300 0.276 0.000 2.844 147 W HA 0.656 5.316 4.660 -0.000 0.000 0.340 147 W C -1.745 174.991 176.519 0.361 0.000 1.093 147 W CA -0.824 56.670 57.345 0.249 0.000 1.212 147 W CB 2.248 31.809 29.460 0.169 0.000 1.422 147 W HN 0.207 nan 8.180 nan 0.000 0.515 148 F N 2.912 123.044 119.950 0.304 0.000 2.477 148 F HA 0.423 4.950 4.527 -0.000 0.000 0.335 148 F C -0.556 175.335 175.800 0.151 0.000 1.130 148 F CA -1.216 56.858 58.000 0.123 0.000 0.948 148 F CB 0.716 39.694 39.000 -0.036 0.000 1.154 148 F HN 0.186 nan 8.300 nan 0.000 0.439 149 C N 10.585 129.531 119.300 -0.590 0.000 2.322 149 C HA 0.367 4.827 4.460 -0.000 0.000 0.343 149 C C -0.834 173.615 174.990 -0.902 0.000 1.190 149 C CA -1.719 57.029 59.018 -0.450 0.000 1.704 149 C CB -0.184 27.508 27.740 -0.081 0.000 2.293 149 C HN 0.772 nan 8.230 nan 0.000 0.523 150 P HA -0.059 nan 4.420 nan 0.000 0.225 150 P C 1.514 178.670 177.300 -0.240 0.000 1.148 150 P CA 1.316 64.200 63.100 -0.361 0.000 0.779 150 P CB -0.059 31.602 31.700 -0.065 0.000 0.780 151 c N -0.846 117.598 118.600 -0.261 0.000 2.436 151 c HA -0.085 4.485 4.570 -0.000 0.000 0.277 151 c C 1.883 175.559 174.090 -0.689 0.000 1.241 151 c CA 1.260 57.350 56.329 -0.398 0.000 1.721 151 c CB -2.061 40.269 42.510 -0.301 0.000 2.043 151 c HN 0.414 nan 8.230 nan 0.000 0.472 152 H N -1.945 117.140 119.070 0.025 0.000 3.007 152 H HA 0.366 4.922 4.556 -0.000 0.000 0.251 152 H C 1.088 176.434 175.328 0.031 0.000 1.188 152 H CA 0.560 56.649 56.048 0.070 0.000 1.017 152 H CB -0.077 29.792 29.762 0.179 0.000 1.805 152 H HN 0.380 nan 8.280 nan 0.000 0.659 153 G N 1.020 109.835 108.800 0.025 0.000 2.212 153 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.255 153 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.255 153 G C -0.171 174.841 174.900 0.187 0.000 1.062 153 G CA 0.267 45.461 45.100 0.157 0.000 0.815 153 G HN 0.318 nan 8.290 nan 0.000 0.497 154 S N 0.546 116.241 115.700 -0.008 0.000 2.525 154 S HA 0.571 5.042 4.470 -0.000 0.000 0.278 154 S C 0.144 174.802 174.600 0.097 0.000 1.234 154 S CA -0.554 57.682 58.200 0.060 0.000 1.058 154 S CB 0.654 63.877 63.200 0.038 0.000 0.983 154 S HN 0.436 nan 8.310 nan 0.000 0.495 155 H N 1.874 120.956 119.070 0.019 0.000 2.457 155 H HA 0.407 4.963 4.556 0.000 0.000 0.335 155 H C -1.255 173.975 175.328 -0.164 0.000 1.115 155 H CA -0.347 55.800 56.048 0.165 0.000 1.219 155 H CB 1.184 31.074 29.762 0.213 0.000 1.471 155 H HN 0.512 nan 8.280 nan 0.000 0.491 156 Y N 0.972 121.453 120.300 0.302 0.000 2.499 156 Y HA 0.093 4.643 4.550 -0.000 0.000 0.347 156 Y C 0.302 176.424 175.900 0.371 0.000 0.987 156 Y CA -1.041 57.214 58.100 0.259 0.000 1.044 156 Y CB 1.374 40.028 38.460 0.323 0.000 1.245 156 Y HN 0.684 nan 8.280 nan 0.000 0.461 157 D N -1.218 119.451 120.400 0.447 0.000 2.432 157 D HA 0.119 4.759 4.640 -0.000 0.000 0.258 157 D C 0.856 177.429 176.300 0.455 0.000 1.146 157 D CA -0.447 53.807 54.000 0.423 0.000 1.015 157 D CB 0.727 41.722 40.800 0.325 0.000 1.107 157 D HN 0.447 nan 8.370 nan 0.000 0.529 158 S N -1.377 114.507 115.700 0.306 0.000 2.559 158 S HA -0.091 4.379 4.470 -0.000 0.000 0.250 158 S C 1.367 176.182 174.600 0.359 0.000 0.977 158 S CA 0.667 59.023 58.200 0.260 0.000 0.958 158 S CB -0.615 62.662 63.200 0.128 0.000 0.751 158 S HN 0.693 nan 8.310 nan 0.000 0.534 159 A N 0.049 123.080 122.820 0.351 0.000 2.469 159 A HA 0.675 4.995 4.320 -0.000 0.000 0.245 159 A C 1.402 179.142 177.584 0.261 0.000 1.221 159 A CA 0.183 52.381 52.037 0.268 0.000 0.946 159 A CB -0.264 18.847 19.000 0.185 0.000 1.049 159 A HN 1.401 nan 8.150 nan 0.000 0.529 160 G N 0.145 109.170 108.800 0.374 0.000 2.160 160 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 160 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 160 G C 0.065 175.157 174.900 0.320 0.000 1.022 160 G CA 0.232 45.485 45.100 0.255 0.000 0.741 160 G HN 0.616 nan 8.290 nan 0.000 0.508 161 R N -0.733 119.947 120.500 0.301 0.000 2.428 161 R HA 0.602 4.942 4.340 -0.000 0.000 0.294 161 R C 0.380 176.731 176.300 0.084 0.000 1.000 161 R CA -1.028 55.188 56.100 0.193 0.000 0.960 161 R CB 1.308 31.677 30.300 0.116 0.000 1.076 161 R HN 0.243 nan 8.270 nan 0.000 0.475 162 I N 2.207 122.732 120.570 -0.075 0.000 2.556 162 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 162 I C 0.401 176.317 176.117 -0.336 0.000 1.114 162 I CA 0.421 61.459 61.300 -0.437 0.000 1.418 162 I CB 0.468 38.250 38.000 -0.363 0.000 1.394 162 I HN 0.576 nan 8.210 nan 0.000 0.552 163 R N 6.019 126.215 120.500 -0.508 0.000 2.541 163 R HA 0.291 4.631 4.340 -0.000 0.000 0.332 163 R C -0.505 175.420 176.300 -0.624 0.000 0.951 163 R CA -0.195 55.525 56.100 -0.634 0.000 1.136 163 R CB 0.041 29.605 30.300 -1.227 0.000 1.449 163 R HN 0.683 nan 8.270 nan 0.000 0.531 164 K N -0.353 119.788 120.400 -0.432 0.000 2.688 164 K HA 0.345 4.665 4.320 -0.000 0.000 0.270 164 K C -0.974 175.576 176.600 -0.084 0.000 1.013 164 K CA 0.368 56.517 56.287 -0.230 0.000 0.924 164 K CB 1.057 33.402 32.500 -0.259 0.000 1.378 164 K HN 0.171 nan 8.250 nan 0.000 0.402 165 G N 3.358 112.127 108.800 -0.052 0.000 2.422 165 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.607 165 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.607 165 G C -2.478 172.342 174.900 -0.133 0.000 1.270 165 G CA -0.380 44.700 45.100 -0.034 0.000 0.992 165 G HN 0.414 nan 8.290 nan 0.000 0.499 166 P HA 0.309 nan 4.420 nan 0.000 0.221 166 P C 1.187 178.288 177.300 -0.332 0.000 1.150 166 P CA 1.407 64.259 63.100 -0.415 0.000 0.800 166 P CB -0.003 31.131 31.700 -0.944 0.000 0.787 167 A N 1.839 124.525 122.820 -0.223 0.000 2.566 167 A HA 0.089 4.409 4.320 -0.000 0.000 0.245 167 A C -1.053 176.492 177.584 -0.066 0.000 1.056 167 A CA -0.374 51.633 52.037 -0.050 0.000 0.757 167 A CB -0.380 18.611 19.000 -0.015 0.000 0.979 167 A HN 0.176 nan 8.150 nan 0.000 0.508 168 P HA 0.100 nan 4.420 nan 0.000 0.245 168 P C 0.111 177.408 177.300 -0.006 0.000 1.199 168 P CA 0.687 63.776 63.100 -0.018 0.000 0.807 168 P CB 0.607 32.307 31.700 -0.000 0.000 1.002 169 E N -0.362 119.855 120.200 0.028 0.000 2.431 169 E HA 0.330 4.680 4.350 -0.000 0.000 0.268 169 E C -0.376 176.285 176.600 0.102 0.000 0.953 169 E CA -1.035 55.392 56.400 0.044 0.000 0.810 169 E CB 0.800 30.527 29.700 0.044 0.000 1.369 169 E HN -0.076 nan 8.360 nan 0.000 0.440 170 N N 0.678 119.442 118.700 0.107 0.000 2.493 170 N HA 0.234 4.974 4.740 -0.000 0.000 0.275 170 N C -0.264 175.343 175.510 0.162 0.000 1.186 170 N CA -0.258 52.898 53.050 0.177 0.000 0.978 170 N CB 0.579 39.139 38.487 0.122 0.000 1.184 170 N HN 0.310 nan 8.380 nan 0.000 0.487 171 L N 1.887 123.196 121.223 0.144 0.000 2.540 171 L HA 0.093 4.434 4.340 -0.000 0.000 0.276 171 L C -1.927 174.963 176.870 0.034 0.000 1.212 171 L CA -1.078 53.748 54.840 -0.024 0.000 0.893 171 L CB -0.260 41.653 42.059 -0.242 0.000 1.138 171 L HN 0.220 nan 8.230 nan 0.000 0.491 172 P HA 0.266 nan 4.420 nan 0.000 0.276 172 P C -0.762 176.652 177.300 0.190 0.000 1.244 172 P CA -0.303 62.888 63.100 0.152 0.000 0.801 172 P CB 0.869 32.675 31.700 0.176 0.000 1.006 173 I N 3.990 124.635 120.570 0.125 0.000 2.354 173 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 173 I C -2.021 174.127 176.117 0.052 0.000 0.989 173 I CA -2.234 59.086 61.300 0.034 0.000 1.188 173 I CB 1.582 39.595 38.000 0.022 0.000 1.342 173 I HN 0.255 nan 8.210 nan 0.000 0.457 174 P HA 0.249 nan 4.420 nan 0.000 0.281 174 P C -0.619 176.630 177.300 -0.085 0.000 1.264 174 P CA -0.695 62.371 63.100 -0.056 0.000 0.824 174 P CB 1.085 32.502 31.700 -0.471 0.000 1.092 175 L N 0.832 122.042 121.223 -0.023 0.000 2.700 175 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 175 L C 0.780 177.554 176.870 -0.160 0.000 1.176 175 L CA 0.599 55.404 54.840 -0.058 0.000 0.961 175 L CB -0.744 41.299 42.059 -0.025 0.000 1.249 175 L HN 0.509 nan 8.230 nan 0.000 0.487 176 A N 5.708 128.439 122.820 -0.148 0.000 2.556 176 A HA 0.922 5.242 4.320 -0.000 0.000 0.294 176 A C -1.112 176.397 177.584 -0.125 0.000 1.091 176 A CA -0.727 51.186 52.037 -0.207 0.000 0.704 176 A CB 1.989 20.855 19.000 -0.223 0.000 1.300 176 A HN 0.636 nan 8.150 nan 0.000 0.406 177 K N 0.506 120.814 120.400 -0.153 0.000 2.610 177 K HA 0.443 4.763 4.320 -0.000 0.000 0.267 177 K C -1.941 174.624 176.600 -0.057 0.000 0.943 177 K CA -0.701 55.565 56.287 -0.035 0.000 0.862 177 K CB 0.584 33.064 32.500 -0.032 0.000 1.376 177 K HN 0.286 nan 8.250 nan 0.000 0.412 178 F N 2.679 122.533 119.950 -0.159 0.000 2.467 178 F HA 0.170 4.697 4.527 0.000 0.000 0.362 178 F C 1.289 177.025 175.800 -0.107 0.000 1.090 178 F CA -0.622 57.276 58.000 -0.171 0.000 1.202 178 F CB 0.669 39.548 39.000 -0.202 0.000 1.113 178 F HN 0.544 nan 8.300 nan 0.000 0.541 179 I N -0.435 120.157 120.570 0.036 0.000 3.904 179 I HA 0.359 4.529 4.170 -0.000 0.000 0.333 179 I C -0.577 175.577 176.117 0.061 0.000 1.361 179 I CA -0.195 61.136 61.300 0.052 0.000 1.116 179 I CB -0.804 37.242 38.000 0.075 0.000 1.028 179 I HN 0.493 nan 8.210 nan 0.000 0.398 180 D N -1.684 118.764 120.400 0.081 0.000 2.890 180 D HA 0.031 4.671 4.640 -0.000 0.000 0.306 180 D C 0.000 176.366 176.300 0.110 0.000 1.280 180 D CA -0.582 53.459 54.000 0.067 0.000 0.742 180 D CB 0.154 40.977 40.800 0.038 0.000 1.266 180 D HN 0.013 nan 8.370 nan 0.000 0.433 181 E N -0.973 119.271 120.200 0.072 0.000 2.333 181 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 181 E C 0.698 177.363 176.600 0.108 0.000 1.007 181 E CA 1.379 57.825 56.400 0.077 0.000 0.845 181 E CB 0.017 29.742 29.700 0.042 0.000 0.766 181 E HN 0.417 nan 8.360 nan 0.000 0.507 182 T N -0.147 114.446 114.554 0.064 0.000 3.209 182 T HA 0.088 4.438 4.350 -0.000 0.000 0.295 182 T C -0.585 174.054 174.700 -0.101 0.000 0.977 182 T CA -0.103 62.003 62.100 0.009 0.000 0.922 182 T CB 0.502 69.381 68.868 0.017 0.000 1.152 182 T HN -0.109 nan 8.240 nan 0.000 0.527 183 T N 2.159 116.624 114.554 -0.149 0.000 3.011 183 T HA 0.557 4.907 4.350 -0.000 0.000 0.303 183 T C -0.606 173.826 174.700 -0.447 0.000 0.997 183 T CA -0.444 61.510 62.100 -0.243 0.000 1.007 183 T CB 1.229 70.056 68.868 -0.068 0.000 1.017 183 T HN 0.211 nan 8.240 nan 0.000 0.443 184 I N 3.262 123.437 120.570 -0.658 0.000 2.488 184 I HA 0.458 4.628 4.170 -0.000 0.000 0.299 184 I C 0.268 176.078 176.117 -0.512 0.000 0.984 184 I CA -0.936 59.906 61.300 -0.763 0.000 1.250 184 I CB 1.486 38.951 38.000 -0.891 0.000 1.389 184 I HN 0.605 nan 8.210 nan 0.000 0.488 185 Q N 6.317 125.811 119.800 -0.511 0.000 2.401 185 Q HA 0.572 4.912 4.340 -0.000 0.000 0.260 185 Q C -1.538 174.080 176.000 -0.635 0.000 1.034 185 Q CA -0.609 54.770 55.803 -0.708 0.000 0.737 185 Q CB 1.163 29.316 28.738 -0.975 0.000 1.227 185 Q HN 0.561 nan 8.270 nan 0.000 0.488 186 L N 2.328 123.133 121.223 -0.697 0.000 2.452 186 L HA 0.652 4.992 4.340 -0.000 0.000 0.267 186 L C 1.030 177.452 176.870 -0.748 0.000 1.188 186 L CA 0.551 54.928 54.840 -0.772 0.000 0.821 186 L CB -0.036 41.364 42.059 -1.099 0.000 1.102 186 L HN 1.039 nan 8.230 nan 0.000 0.470 187 G N 0.000 108.502 108.800 -0.496 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 187 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925