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 2afh_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.537 177.584 -0.079 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 M N 0.248 119.786 119.600 -0.103 0.000 2.415 2 M HA 0.467 4.947 4.480 -0.000 0.000 0.292 2 M C -2.232 173.978 176.300 -0.151 0.000 1.107 2 M CA -0.235 54.989 55.300 -0.127 0.000 0.927 2 M CB 1.643 34.221 32.600 -0.037 0.000 1.808 2 M HN 0.444 nan 8.290 nan 0.000 0.509 3 R N 3.516 123.856 120.500 -0.266 0.000 2.310 3 R HA 0.414 4.754 4.340 -0.000 0.000 0.324 3 R C -1.063 175.190 176.300 -0.078 0.000 0.955 3 R CA -0.547 55.428 56.100 -0.208 0.000 0.830 3 R CB 1.745 31.793 30.300 -0.420 0.000 1.154 3 R HN 0.619 nan 8.270 nan 0.000 0.458 4 Q N 3.033 122.838 119.800 0.008 0.000 2.390 4 Q HA 0.292 4.632 4.340 -0.000 0.000 0.249 4 Q C -0.597 175.442 176.000 0.065 0.000 0.996 4 Q CA -0.399 55.455 55.803 0.084 0.000 0.899 4 Q CB 1.273 30.132 28.738 0.202 0.000 1.216 4 Q HN 0.575 nan 8.270 nan 0.000 0.465 5 C N 1.319 120.581 119.300 -0.064 0.000 2.630 5 C HA 0.978 5.437 4.460 -0.000 0.000 0.346 5 C C 0.059 175.146 174.990 0.163 0.000 1.245 5 C CA -0.742 58.253 59.018 -0.038 0.000 1.804 5 C CB 1.425 28.962 27.740 -0.337 0.000 2.279 5 C HN 0.866 nan 8.230 nan 0.000 0.498 6 A N 1.043 124.052 122.820 0.316 0.000 2.455 6 A HA 0.791 5.111 4.320 -0.000 0.000 0.300 6 A C -1.320 176.542 177.584 0.465 0.000 1.040 6 A CA -0.257 52.035 52.037 0.424 0.000 0.697 6 A CB 0.720 19.993 19.000 0.455 0.000 1.265 6 A HN 0.665 nan 8.150 nan 0.000 0.407 7 I N 2.223 123.017 120.570 0.373 0.000 2.330 7 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 7 I C -1.068 175.149 176.117 0.166 0.000 1.001 7 I CA -0.349 61.142 61.300 0.317 0.000 1.193 7 I CB 0.399 38.530 38.000 0.219 0.000 1.345 7 I HN 0.610 nan 8.210 nan 0.000 0.461 8 Y N 3.406 123.790 120.300 0.140 0.000 2.468 8 Y HA 0.783 5.332 4.550 -0.000 0.000 0.342 8 Y C 0.708 176.646 175.900 0.063 0.000 1.021 8 Y CA -0.408 57.745 58.100 0.087 0.000 1.079 8 Y CB 2.465 40.967 38.460 0.070 0.000 1.226 8 Y HN 0.693 nan 8.280 nan 0.000 0.460 9 G N 2.014 110.911 108.800 0.162 0.000 2.377 9 G HA2 0.323 4.283 3.960 -0.000 0.000 0.297 9 G HA3 0.323 4.283 3.960 -0.000 0.000 0.297 9 G C -1.803 173.123 174.900 0.044 0.000 1.547 9 G CA -1.371 43.790 45.100 0.100 0.000 0.833 9 G HN 0.630 nan 8.290 nan 0.000 0.583 10 K N -0.145 120.277 120.400 0.036 0.000 2.187 10 K HA 0.599 4.919 4.320 -0.000 0.000 0.247 10 K C 0.775 177.367 176.600 -0.013 0.000 1.019 10 K CA 0.148 56.439 56.287 0.006 0.000 0.893 10 K CB 0.612 33.125 32.500 0.022 0.000 1.025 10 K HN 0.811 nan 8.250 nan 0.000 0.500 11 G N -1.354 107.428 108.800 -0.030 0.000 2.537 11 G HA2 0.396 4.356 3.960 -0.000 0.000 0.273 11 G HA3 0.396 4.356 3.960 -0.000 0.000 0.273 11 G C 0.695 175.584 174.900 -0.018 0.000 1.189 11 G CA -0.547 44.535 45.100 -0.030 0.000 0.881 11 G HN 1.125 nan 8.290 nan 0.000 0.535 12 G N -0.670 108.120 108.800 -0.018 0.000 2.168 12 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 12 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 12 G C 0.863 175.756 174.900 -0.012 0.000 0.977 12 G CA 0.925 46.016 45.100 -0.015 0.000 0.659 12 G HN 1.674 nan 8.290 nan 0.000 0.533 13 I N -3.610 116.954 120.570 -0.011 0.000 4.009 13 I HA 0.586 4.756 4.170 -0.000 0.000 0.331 13 I C 1.431 177.539 176.117 -0.014 0.000 1.462 13 I CA 0.320 61.614 61.300 -0.010 0.000 1.117 13 I CB 0.324 38.322 38.000 -0.002 0.000 1.091 13 I HN 1.047 nan 8.210 nan 0.000 0.410 14 G N 2.688 111.478 108.800 -0.016 0.000 2.143 14 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.248 14 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.248 14 G C 0.938 175.826 174.900 -0.020 0.000 0.991 14 G CA 0.656 45.744 45.100 -0.020 0.000 0.689 14 G HN 0.612 nan 8.290 nan 0.000 0.522 15 K N 0.397 120.789 120.400 -0.014 0.000 2.074 15 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 15 K C 2.488 179.071 176.600 -0.029 0.000 1.048 15 K CA 2.103 58.385 56.287 -0.008 0.000 0.926 15 K CB -0.362 32.139 32.500 0.002 0.000 0.713 15 K HN 0.364 nan 8.250 nan 0.000 0.444 16 S N 0.019 115.696 115.700 -0.038 0.000 2.402 16 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 16 S C 1.788 176.335 174.600 -0.088 0.000 1.021 16 S CA 1.613 59.779 58.200 -0.057 0.000 0.974 16 S CB -0.184 62.989 63.200 -0.046 0.000 0.800 16 S HN 0.457 nan 8.310 nan 0.000 0.484 17 T N 1.586 116.091 114.554 -0.083 0.000 2.904 17 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 17 T C 1.993 176.590 174.700 -0.171 0.000 1.059 17 T CA 1.381 63.411 62.100 -0.117 0.000 1.137 17 T CB -0.414 68.407 68.868 -0.079 0.000 0.879 17 T HN 0.384 nan 8.240 nan 0.000 0.467 18 T N 1.623 116.113 114.554 -0.107 0.000 2.857 18 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 18 T C 2.282 176.864 174.700 -0.195 0.000 1.048 18 T CA 1.346 63.385 62.100 -0.102 0.000 1.139 18 T CB -0.488 68.385 68.868 0.008 0.000 0.874 18 T HN 0.372 nan 8.240 nan 0.000 0.455 19 T N 2.235 116.688 114.554 -0.168 0.000 2.674 19 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 19 T C 2.138 176.651 174.700 -0.312 0.000 1.039 19 T CA 1.224 63.190 62.100 -0.223 0.000 1.150 19 T CB -0.282 68.504 68.868 -0.136 0.000 0.864 19 T HN 0.444 nan 8.240 nan 0.000 0.427 20 Q N 0.502 120.146 119.800 -0.260 0.000 2.119 20 Q HA -0.052 4.287 4.340 -0.000 0.000 0.201 20 Q C 2.231 178.017 176.000 -0.357 0.000 0.972 20 Q CA 1.230 56.873 55.803 -0.267 0.000 0.847 20 Q CB -0.171 28.447 28.738 -0.200 0.000 0.903 20 Q HN 0.504 nan 8.270 nan 0.000 0.433 21 N N 0.040 118.448 118.700 -0.487 0.000 2.270 21 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 21 N C 1.449 176.601 175.510 -0.596 0.000 1.016 21 N CA 0.446 53.051 53.050 -0.741 0.000 0.870 21 N CB 0.022 37.586 38.487 -1.538 0.000 0.979 21 N HN 0.097 nan 8.380 nan 0.000 0.431 22 L N 0.468 121.404 121.223 -0.479 0.000 1.976 22 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 22 L C 1.802 178.430 176.870 -0.403 0.000 1.071 22 L CA 1.570 56.184 54.840 -0.378 0.000 0.746 22 L CB -0.917 40.893 42.059 -0.414 0.000 0.890 22 L HN -0.036 nan 8.230 nan 0.000 0.432 23 V N 0.669 120.295 119.914 -0.479 0.000 2.324 23 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 23 V C 2.884 178.861 176.094 -0.195 0.000 1.060 23 V CA 1.851 63.914 62.300 -0.396 0.000 1.042 23 V CB -1.536 30.073 31.823 -0.357 0.000 0.650 23 V HN 0.678 nan 8.190 nan 0.000 0.450 24 A N -0.290 122.422 122.820 -0.181 0.000 1.933 24 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 24 A C 2.408 179.992 177.584 0.001 0.000 1.175 24 A CA 1.969 53.974 52.037 -0.053 0.000 0.628 24 A CB -0.674 18.140 19.000 -0.310 0.000 0.814 24 A HN 0.594 nan 8.150 nan 0.000 0.444 25 A N -0.392 122.364 122.820 -0.106 0.000 1.930 25 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 25 A C 2.124 179.684 177.584 -0.040 0.000 1.175 25 A CA 1.398 53.402 52.037 -0.055 0.000 0.627 25 A CB -0.503 18.454 19.000 -0.072 0.000 0.815 25 A HN 0.467 nan 8.150 nan 0.000 0.443 26 L N -0.997 120.169 121.223 -0.095 0.000 2.156 26 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 26 L C 3.044 179.916 176.870 0.003 0.000 1.095 26 L CA 0.856 55.648 54.840 -0.080 0.000 0.770 26 L CB -0.432 41.511 42.059 -0.194 0.000 0.914 26 L HN 0.436 nan 8.230 nan 0.000 0.439 27 A N 0.928 123.764 122.820 0.028 0.000 1.855 27 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 27 A C 2.163 179.771 177.584 0.039 0.000 1.191 27 A CA 1.572 53.634 52.037 0.042 0.000 0.613 27 A CB -0.643 18.391 19.000 0.057 0.000 0.829 27 A HN 0.573 nan 8.150 nan 0.000 0.442 28 E N -0.574 119.693 120.200 0.112 0.000 2.331 28 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 28 E C 1.786 178.413 176.600 0.046 0.000 1.008 28 E CA 1.460 57.913 56.400 0.090 0.000 0.843 28 E CB -0.385 29.417 29.700 0.170 0.000 0.761 28 E HN 0.667 nan 8.360 nan 0.000 0.507 29 M N 0.127 119.752 119.600 0.041 0.000 2.506 29 M HA 0.120 4.600 4.480 -0.000 0.000 0.260 29 M C 0.919 177.241 176.300 0.036 0.000 1.104 29 M CA 1.424 56.744 55.300 0.034 0.000 1.112 29 M CB 0.429 33.047 32.600 0.030 0.000 1.401 29 M HN 0.352 nan 8.290 nan 0.000 0.473 30 G N 1.501 110.320 108.800 0.032 0.000 2.135 30 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.183 30 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.183 30 G C -0.640 174.293 174.900 0.055 0.000 1.004 30 G CA -0.371 44.747 45.100 0.030 0.000 0.677 30 G HN 0.346 nan 8.290 nan 0.000 0.512 31 K N 0.235 120.684 120.400 0.081 0.000 2.138 31 K HA 0.474 4.793 4.320 -0.000 0.000 0.263 31 K C -0.012 176.657 176.600 0.114 0.000 0.965 31 K CA -0.838 55.536 56.287 0.146 0.000 0.868 31 K CB 2.091 34.747 32.500 0.260 0.000 1.083 31 K HN 0.249 nan 8.250 nan 0.000 0.443 32 K N 2.186 122.654 120.400 0.113 0.000 2.262 32 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 32 K C -0.933 175.735 176.600 0.113 0.000 1.066 32 K CA -0.415 55.913 56.287 0.068 0.000 0.901 32 K CB 0.576 33.094 32.500 0.030 0.000 1.089 32 K HN 0.262 nan 8.250 nan 0.000 0.476 33 V N 4.946 124.914 119.914 0.090 0.000 2.876 33 V HA 0.481 4.601 4.120 -0.000 0.000 0.312 33 V C -0.613 175.505 176.094 0.041 0.000 1.085 33 V CA -1.044 61.329 62.300 0.121 0.000 0.945 33 V CB 1.834 33.751 31.823 0.157 0.000 1.017 33 V HN 0.871 nan 8.190 nan 0.000 0.428 34 M N 4.287 123.900 119.600 0.021 0.000 2.321 34 M HA 0.665 5.145 4.480 -0.000 0.000 0.315 34 M C -1.829 174.447 176.300 -0.040 0.000 1.052 34 M CA -0.453 54.814 55.300 -0.056 0.000 0.936 34 M CB 1.648 34.149 32.600 -0.165 0.000 1.639 34 M HN 0.611 nan 8.290 nan 0.000 0.433 35 I N 5.058 125.601 120.570 -0.045 0.000 2.354 35 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 35 I C -0.903 175.171 176.117 -0.072 0.000 0.989 35 I CA -0.838 60.442 61.300 -0.034 0.000 1.188 35 I CB 1.796 39.776 38.000 -0.034 0.000 1.342 35 I HN 0.406 nan 8.210 nan 0.000 0.457 36 V N 6.099 125.946 119.914 -0.112 0.000 2.293 36 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 36 V C 0.760 176.879 176.094 0.041 0.000 1.021 36 V CA -0.672 61.583 62.300 -0.076 0.000 0.815 36 V CB 1.083 32.768 31.823 -0.229 0.000 1.025 36 V HN 0.894 nan 8.190 nan 0.000 0.448 37 G N 2.810 111.635 108.800 0.041 0.000 2.334 37 G HA2 0.242 4.201 3.960 -0.000 0.000 0.261 37 G HA3 0.242 4.201 3.960 -0.000 0.000 0.261 37 G C 0.447 175.399 174.900 0.086 0.000 1.257 37 G CA -0.087 45.044 45.100 0.052 0.000 0.935 37 G HN 0.841 nan 8.290 nan 0.000 0.480 38 C N 2.613 121.973 119.300 0.100 0.000 3.115 38 C HA 0.260 4.720 4.460 -0.000 0.000 0.277 38 C C 0.418 175.490 174.990 0.137 0.000 1.460 38 C CA -0.933 58.159 59.018 0.123 0.000 1.789 38 C CB -0.877 26.950 27.740 0.145 0.000 2.674 38 C HN 0.694 nan 8.230 nan 0.000 0.582 39 D N 1.461 121.916 120.400 0.091 0.000 2.193 39 D HA 0.265 4.905 4.640 -0.000 0.000 0.244 39 D C -1.752 174.600 176.300 0.087 0.000 1.064 39 D CA -1.133 52.919 54.000 0.087 0.000 0.845 39 D CB 2.389 43.204 40.800 0.024 0.000 1.148 39 D HN 0.029 nan 8.370 nan 0.000 0.464 40 P HA -0.002 nan 4.420 nan 0.000 0.217 40 P C 0.537 177.866 177.300 0.049 0.000 1.154 40 P CA 1.062 64.216 63.100 0.089 0.000 0.841 40 P CB 0.174 31.951 31.700 0.128 0.000 0.790 41 K N -0.974 119.448 120.400 0.036 0.000 2.493 41 K HA 0.593 4.913 4.320 -0.000 0.000 0.207 41 K C -0.020 176.581 176.600 0.002 0.000 1.033 41 K CA -0.264 56.032 56.287 0.015 0.000 1.161 41 K CB 0.322 32.827 32.500 0.009 0.000 0.873 41 K HN -0.105 nan 8.250 nan 0.000 0.491 42 A N 1.523 124.344 122.820 0.002 0.000 2.969 42 A HA 0.147 4.467 4.320 -0.000 0.000 0.303 42 A C -1.330 176.249 177.584 -0.008 0.000 1.198 42 A CA -0.792 51.240 52.037 -0.009 0.000 0.819 42 A CB 0.260 19.250 19.000 -0.017 0.000 1.385 42 A HN 0.267 nan 8.150 nan 0.000 0.479 43 D N 1.769 122.164 120.400 -0.008 0.000 2.570 43 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 43 D C 0.812 177.100 176.300 -0.020 0.000 1.171 43 D CA 0.886 54.880 54.000 -0.009 0.000 0.879 43 D CB 0.826 41.620 40.800 -0.011 0.000 1.143 43 D HN 0.461 nan 8.370 nan 0.000 0.511 44 S N 0.986 116.676 115.700 -0.018 0.000 2.593 44 S HA -0.044 4.426 4.470 -0.000 0.000 0.217 44 S C 1.612 176.187 174.600 -0.042 0.000 0.966 44 S CA 0.051 58.232 58.200 -0.031 0.000 0.914 44 S CB 0.305 63.494 63.200 -0.018 0.000 0.776 44 S HN 0.663 nan 8.310 nan 0.000 0.523 45 T N -1.788 112.745 114.554 -0.034 0.000 3.004 45 T HA 0.299 4.649 4.350 -0.000 0.000 0.266 45 T C 1.352 176.030 174.700 -0.036 0.000 0.986 45 T CA -0.465 61.611 62.100 -0.040 0.000 0.902 45 T CB -0.006 68.844 68.868 -0.031 0.000 1.118 45 T HN 0.095 nan 8.240 nan 0.000 0.522 46 R N 0.843 121.326 120.500 -0.028 0.000 2.117 46 R HA 0.025 4.365 4.340 -0.000 0.000 0.243 46 R C 1.902 178.200 176.300 -0.004 0.000 1.143 46 R CA 1.597 57.687 56.100 -0.015 0.000 0.968 46 R CB -0.503 29.786 30.300 -0.017 0.000 0.863 46 R HN 0.455 nan 8.270 nan 0.000 0.444 47 L N -0.051 121.157 121.223 -0.026 0.000 2.313 47 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 47 L C 1.981 178.848 176.870 -0.005 0.000 1.119 47 L CA 0.240 55.073 54.840 -0.012 0.000 0.809 47 L CB -0.136 41.879 42.059 -0.073 0.000 0.933 47 L HN 0.182 nan 8.230 nan 0.000 0.449 48 I N -0.078 120.460 120.570 -0.054 0.000 2.716 48 I HA -0.102 4.068 4.170 -0.000 0.000 0.259 48 I C 1.989 178.002 176.117 -0.173 0.000 1.172 48 I CA 1.367 62.621 61.300 -0.076 0.000 1.478 48 I CB -0.279 37.687 38.000 -0.057 0.000 1.104 48 I HN 0.256 nan 8.210 nan 0.000 0.439 49 L N -0.634 120.507 121.223 -0.137 0.000 2.640 49 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 49 L C 0.757 177.563 176.870 -0.107 0.000 1.123 49 L CA 0.018 54.759 54.840 -0.165 0.000 0.900 49 L CB -0.275 41.743 42.059 -0.069 0.000 1.146 49 L HN 0.216 nan 8.230 nan 0.000 0.484 50 H N -1.502 117.565 119.070 -0.005 0.000 3.612 50 H HA -0.177 4.379 4.556 -0.000 0.000 0.212 50 H C 1.104 176.425 175.328 -0.012 0.000 1.041 50 H CA 0.496 56.538 56.048 -0.009 0.000 1.205 50 H CB -1.950 27.816 29.762 0.006 0.000 1.159 50 H HN 0.545 nan 8.280 nan 0.000 0.323 51 S N -0.045 115.704 115.700 0.082 0.000 2.608 51 S HA 0.321 4.791 4.470 -0.000 0.000 0.261 51 S C 1.535 176.150 174.600 0.026 0.000 1.314 51 S CA 0.094 58.319 58.200 0.042 0.000 0.992 51 S CB 2.438 65.646 63.200 0.015 0.000 0.935 51 S HN 0.314 nan 8.310 nan 0.000 0.564 52 K N 0.417 120.826 120.400 0.014 0.000 2.262 52 K HA 0.433 4.753 4.320 -0.000 0.000 0.200 52 K C 0.073 176.672 176.600 -0.002 0.000 1.049 52 K CA 0.789 57.078 56.287 0.003 0.000 0.979 52 K CB 0.113 32.614 32.500 0.001 0.000 0.773 52 K HN 0.945 nan 8.250 nan 0.000 0.474 53 A N 0.585 123.405 122.820 -0.001 0.000 2.547 53 A HA 0.250 4.570 4.320 -0.000 0.000 0.300 53 A C -1.743 175.838 177.584 -0.005 0.000 1.061 53 A CA -0.753 51.281 52.037 -0.004 0.000 0.808 53 A CB 0.657 19.654 19.000 -0.005 0.000 1.304 53 A HN 0.185 nan 8.150 nan 0.000 0.393 54 Q N 1.900 121.696 119.800 -0.008 0.000 2.243 54 Q HA 0.345 4.684 4.340 -0.000 0.000 0.252 54 Q C -0.268 175.724 176.000 -0.012 0.000 0.909 54 Q CA -0.456 55.341 55.803 -0.010 0.000 0.922 54 Q CB 0.578 29.309 28.738 -0.012 0.000 1.215 54 Q HN 0.797 nan 8.270 nan 0.000 0.427 55 N N 1.962 120.652 118.700 -0.016 0.000 2.454 55 N HA 0.009 4.749 4.740 -0.000 0.000 0.260 55 N C -0.445 175.047 175.510 -0.029 0.000 1.218 55 N CA 0.324 53.360 53.050 -0.022 0.000 0.904 55 N CB 0.660 39.131 38.487 -0.026 0.000 1.065 55 N HN 0.598 nan 8.380 nan 0.000 0.462 56 T N -0.679 113.856 114.554 -0.031 0.000 2.918 56 T HA 0.338 4.687 4.350 -0.000 0.000 0.283 56 T C 1.480 176.140 174.700 -0.066 0.000 1.001 56 T CA -0.814 61.265 62.100 -0.036 0.000 1.041 56 T CB 0.893 69.748 68.868 -0.020 0.000 1.028 56 T HN 0.293 nan 8.240 nan 0.000 0.511 57 I N 0.644 121.166 120.570 -0.080 0.000 2.099 57 I HA -0.188 3.982 4.170 -0.000 0.000 0.239 57 I C 2.534 178.587 176.117 -0.107 0.000 1.066 57 I CA 1.351 62.568 61.300 -0.139 0.000 1.324 57 I CB -0.393 37.529 38.000 -0.129 0.000 1.037 57 I HN 0.553 nan 8.210 nan 0.000 0.401 58 M N 0.269 119.831 119.600 -0.063 0.000 2.106 58 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 58 M C 2.192 178.465 176.300 -0.045 0.000 1.068 58 M CA 1.654 56.926 55.300 -0.046 0.000 1.100 58 M CB -1.378 31.206 32.600 -0.028 0.000 1.351 58 M HN 0.292 nan 8.290 nan 0.000 0.404 59 E N -0.200 119.975 120.200 -0.042 0.000 2.051 59 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 59 E C 1.926 178.499 176.600 -0.044 0.000 0.991 59 E CA 1.284 57.663 56.400 -0.035 0.000 0.799 59 E CB -0.021 29.662 29.700 -0.029 0.000 0.748 59 E HN 0.496 nan 8.360 nan 0.000 0.449 60 M N -0.137 119.425 119.600 -0.063 0.000 2.492 60 M HA 0.043 4.523 4.480 -0.000 0.000 0.262 60 M C 2.091 178.344 176.300 -0.078 0.000 1.090 60 M CA 0.789 56.046 55.300 -0.071 0.000 1.110 60 M CB 0.306 32.849 32.600 -0.095 0.000 1.407 60 M HN 0.161 nan 8.290 nan 0.000 0.470 61 A N 0.184 122.953 122.820 -0.085 0.000 2.169 61 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 61 A C 2.260 179.819 177.584 -0.043 0.000 1.153 61 A CA 1.208 53.201 52.037 -0.074 0.000 0.756 61 A CB -0.431 18.521 19.000 -0.079 0.000 0.813 61 A HN 0.438 nan 8.150 nan 0.000 0.471 62 A N -0.126 122.672 122.820 -0.037 0.000 1.970 62 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 62 A C 1.325 178.897 177.584 -0.021 0.000 1.170 62 A CA 0.707 52.729 52.037 -0.024 0.000 0.645 62 A CB -0.176 18.811 19.000 -0.021 0.000 0.816 62 A HN 0.353 nan 8.150 nan 0.000 0.447 63 E N -0.142 120.043 120.200 -0.025 0.000 2.352 63 E HA 0.269 4.619 4.350 -0.000 0.000 0.197 63 E C 0.407 176.996 176.600 -0.017 0.000 1.224 63 E CA 0.684 57.071 56.400 -0.021 0.000 1.118 63 E CB -0.288 29.397 29.700 -0.024 0.000 1.198 63 E HN 0.581 nan 8.360 nan 0.000 0.454 64 A N -1.419 121.392 122.820 -0.015 0.000 2.372 64 A HA 0.376 4.696 4.320 -0.000 0.000 0.212 64 A C 1.307 178.888 177.584 -0.005 0.000 2.259 64 A CA 0.288 52.319 52.037 -0.009 0.000 1.442 64 A CB -0.557 18.438 19.000 -0.009 0.000 0.810 64 A HN 0.253 nan 8.150 nan 0.000 0.515 65 G N 0.077 108.873 108.800 -0.007 0.000 2.494 65 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.252 65 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.252 65 G C 0.798 175.697 174.900 -0.003 0.000 1.025 65 G CA 1.759 46.857 45.100 -0.004 0.000 0.638 65 G HN 2.405 nan 8.290 nan 0.000 0.544 66 T N -4.007 110.547 114.554 -0.002 0.000 2.821 66 T HA 0.602 4.952 4.350 -0.000 0.000 0.306 66 T C 1.040 175.741 174.700 0.003 0.000 1.313 66 T CA 0.397 62.500 62.100 0.004 0.000 1.012 66 T CB 1.585 70.463 68.868 0.016 0.000 1.298 66 T HN 1.348 nan 8.240 nan 0.000 0.502 67 V N -1.071 118.849 119.914 0.011 0.000 2.871 67 V HA 0.028 4.147 4.120 -0.000 0.000 0.256 67 V C 1.771 177.926 176.094 0.102 0.000 1.082 67 V CA 1.369 63.674 62.300 0.008 0.000 1.105 67 V CB -1.356 30.478 31.823 0.019 0.000 0.713 67 V HN 0.962 nan 8.190 nan 0.000 0.473 68 E N 1.254 121.516 120.200 0.103 0.000 2.520 68 E HA -0.126 4.224 4.350 -0.000 0.000 0.201 68 E C 0.524 177.191 176.600 0.111 0.000 1.122 68 E CA 1.196 57.669 56.400 0.122 0.000 0.896 68 E CB -0.346 29.398 29.700 0.073 0.000 0.891 68 E HN 0.743 nan 8.360 nan 0.000 0.533 69 D N 0.121 120.577 120.400 0.094 0.000 2.479 69 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 69 D C 0.274 176.623 176.300 0.081 0.000 1.104 69 D CA -0.167 53.875 54.000 0.071 0.000 0.849 69 D CB 0.371 41.191 40.800 0.033 0.000 1.072 69 D HN 0.034 nan 8.370 nan 0.000 0.502 70 L N 1.258 122.529 121.223 0.079 0.000 2.473 70 L HA 0.215 4.555 4.340 -0.000 0.000 0.268 70 L C 0.522 177.537 176.870 0.242 0.000 1.215 70 L CA 0.247 55.102 54.840 0.024 0.000 0.823 70 L CB 0.577 42.437 42.059 -0.331 0.000 1.099 70 L HN -0.093 nan 8.230 nan 0.000 0.483 71 E N 1.708 122.019 120.200 0.186 0.000 2.165 71 E HA 0.101 4.451 4.350 -0.000 0.000 0.266 71 E C 0.562 177.343 176.600 0.301 0.000 0.889 71 E CA -0.604 55.946 56.400 0.250 0.000 0.756 71 E CB 1.951 31.722 29.700 0.119 0.000 1.131 71 E HN 0.523 nan 8.360 nan 0.000 0.411 72 L N 3.423 124.873 121.223 0.379 0.000 2.186 72 L HA -0.302 4.038 4.340 -0.000 0.000 0.221 72 L C 1.205 178.182 176.870 0.179 0.000 1.087 72 L CA 2.256 57.279 54.840 0.305 0.000 0.794 72 L CB -0.272 41.849 42.059 0.102 0.000 0.893 72 L HN 0.676 nan 8.230 nan 0.000 0.442 73 E N -1.237 119.029 120.200 0.110 0.000 2.481 73 E HA -0.112 4.237 4.350 -0.000 0.000 0.195 73 E C 1.329 177.957 176.600 0.046 0.000 1.047 73 E CA 0.475 56.913 56.400 0.062 0.000 0.867 73 E CB 0.083 29.808 29.700 0.041 0.000 0.858 73 E HN 0.525 nan 8.360 nan 0.000 0.513 74 D N -0.010 120.421 120.400 0.051 0.000 2.240 74 D HA -0.032 4.608 4.640 -0.000 0.000 0.206 74 D C 1.846 178.143 176.300 -0.005 0.000 0.963 74 D CA 0.541 54.549 54.000 0.013 0.000 0.863 74 D CB 0.438 41.237 40.800 -0.002 0.000 0.973 74 D HN 0.007 nan 8.370 nan 0.000 0.501 75 V N 0.467 120.388 119.914 0.011 0.000 2.398 75 V HA 0.033 4.153 4.120 -0.000 0.000 0.236 75 V C 0.787 176.903 176.094 0.036 0.000 1.054 75 V CA 0.089 62.386 62.300 -0.004 0.000 1.060 75 V CB 0.025 31.829 31.823 -0.032 0.000 0.707 75 V HN 0.058 nan 8.190 nan 0.000 0.480 76 L N 2.678 123.950 121.223 0.083 0.000 2.407 76 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 76 L C -0.007 176.878 176.870 0.025 0.000 1.110 76 L CA 0.596 55.469 54.840 0.055 0.000 0.863 76 L CB -0.449 41.653 42.059 0.072 0.000 1.207 76 L HN 0.126 nan 8.230 nan 0.000 0.454 77 K N 3.898 124.301 120.400 0.005 0.000 2.203 77 K HA 0.786 5.106 4.320 -0.000 0.000 0.251 77 K C -0.668 175.919 176.600 -0.022 0.000 0.944 77 K CA -0.600 55.682 56.287 -0.009 0.000 0.829 77 K CB 1.940 34.431 32.500 -0.015 0.000 1.125 77 K HN 0.534 nan 8.250 nan 0.000 0.430 78 A N 0.886 123.688 122.820 -0.030 0.000 2.325 78 A HA 0.846 5.165 4.320 -0.000 0.000 0.333 78 A C 0.153 177.701 177.584 -0.060 0.000 1.155 78 A CA -0.102 51.910 52.037 -0.042 0.000 0.814 78 A CB 1.410 20.386 19.000 -0.041 0.000 1.206 78 A HN 0.708 nan 8.150 nan 0.000 0.482 79 G N -0.906 107.853 108.800 -0.069 0.000 3.107 79 G HA2 0.452 4.412 3.960 -0.000 0.000 0.233 79 G HA3 0.452 4.412 3.960 -0.000 0.000 0.233 79 G C -0.670 174.182 174.900 -0.079 0.000 1.168 79 G CA -0.551 44.489 45.100 -0.100 0.000 0.801 79 G HN 0.963 nan 8.290 nan 0.000 0.605 80 Y N 1.207 121.398 120.300 -0.181 0.000 2.987 80 Y HA 0.231 4.781 4.550 -0.000 0.000 0.339 80 Y C 1.549 177.405 175.900 -0.073 0.000 1.272 80 Y CA 1.700 59.735 58.100 -0.108 0.000 1.562 80 Y CB 0.358 38.768 38.460 -0.083 0.000 1.253 80 Y HN 1.590 nan 8.280 nan 0.000 0.604 81 G N 3.119 111.320 108.800 -0.999 0.000 2.200 81 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.267 81 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.267 81 G C 1.094 175.840 174.900 -0.256 0.000 0.993 81 G CA 1.032 45.736 45.100 -0.659 0.000 0.701 81 G HN 2.287 nan 8.290 nan 0.000 0.524 82 G N -2.334 106.352 108.800 -0.190 0.000 2.143 82 G HA2 0.061 4.021 3.960 -0.000 0.000 0.248 82 G HA3 0.061 4.021 3.960 -0.000 0.000 0.248 82 G C 0.967 175.829 174.900 -0.062 0.000 0.991 82 G CA 1.225 46.262 45.100 -0.105 0.000 0.689 82 G HN 2.309 nan 8.290 nan 0.000 0.522 83 V N -0.524 119.363 119.914 -0.045 0.000 2.614 83 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 83 V C 0.535 176.610 176.094 -0.031 0.000 1.049 83 V CA -0.528 61.759 62.300 -0.022 0.000 1.038 83 V CB 0.934 32.755 31.823 -0.003 0.000 0.980 83 V HN 0.289 nan 8.190 nan 0.000 0.481 84 K N 5.554 125.935 120.400 -0.033 0.000 2.234 84 K HA 0.572 4.892 4.320 -0.000 0.000 0.282 84 K C -0.848 175.730 176.600 -0.037 0.000 1.039 84 K CA -0.419 55.846 56.287 -0.036 0.000 0.928 84 K CB 1.072 33.548 32.500 -0.040 0.000 1.039 84 K HN 0.851 nan 8.250 nan 0.000 0.470 85 C N 2.359 121.641 119.300 -0.030 0.000 2.507 85 C HA 0.692 5.152 4.460 -0.000 0.000 0.319 85 C C -0.484 174.499 174.990 -0.012 0.000 1.208 85 C CA -0.988 58.014 59.018 -0.027 0.000 1.619 85 C CB 1.003 28.724 27.740 -0.031 0.000 2.230 85 C HN 0.636 nan 8.230 nan 0.000 0.492 86 V N 2.786 122.695 119.914 -0.008 0.000 2.777 86 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 86 V C -1.375 174.727 176.094 0.013 0.000 1.112 86 V CA -0.100 62.206 62.300 0.011 0.000 0.917 86 V CB 1.995 33.841 31.823 0.040 0.000 1.018 86 V HN 0.906 nan 8.190 nan 0.000 0.426 87 E N 3.725 123.930 120.200 0.009 0.000 2.133 87 E HA 0.410 4.760 4.350 -0.000 0.000 0.274 87 E C 0.593 177.204 176.600 0.018 0.000 0.930 87 E CA -0.280 56.129 56.400 0.015 0.000 0.770 87 E CB 2.110 31.812 29.700 0.004 0.000 1.104 87 E HN 0.773 nan 8.360 nan 0.000 0.403 88 S N 1.945 117.670 115.700 0.041 0.000 2.359 88 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 88 S C 0.900 175.507 174.600 0.012 0.000 1.035 88 S CA 1.083 59.306 58.200 0.038 0.000 1.018 88 S CB -0.108 63.129 63.200 0.062 0.000 0.876 88 S HN 0.836 nan 8.310 nan 0.000 0.448 89 G N 0.627 109.437 108.800 0.017 0.000 3.445 89 G HA2 0.258 4.218 3.960 -0.000 0.000 0.686 89 G HA3 0.258 4.218 3.960 -0.000 0.000 0.686 89 G C -0.024 174.885 174.900 0.015 0.000 1.113 89 G CA -0.666 44.438 45.100 0.008 0.000 0.974 89 G HN 0.614 nan 8.290 nan 0.000 0.492 90 G N 2.835 111.652 108.800 0.029 0.000 2.771 90 G HA2 0.566 4.526 3.960 -0.000 0.000 0.242 90 G HA3 0.566 4.526 3.960 -0.000 0.000 0.242 90 G C -1.203 173.707 174.900 0.016 0.000 1.233 90 G CA -0.087 45.038 45.100 0.041 0.000 0.858 90 G HN 0.742 nan 8.290 nan 0.000 0.591 91 P HA 0.116 nan 4.420 nan 0.000 0.271 91 P C -0.097 177.206 177.300 0.005 0.000 1.216 91 P CA -0.216 62.879 63.100 -0.010 0.000 0.771 91 P CB 0.978 32.662 31.700 -0.027 0.000 0.864 92 E N 4.580 124.779 120.200 -0.002 0.000 2.493 92 E HA 0.009 4.358 4.350 -0.000 0.000 0.255 92 E C -1.826 174.779 176.600 0.008 0.000 0.999 92 E CA -1.539 54.862 56.400 0.002 0.000 0.934 92 E CB -0.253 29.446 29.700 -0.003 0.000 0.940 92 E HN 0.274 nan 8.360 nan 0.000 0.473 93 P HA -0.081 nan 4.420 nan 0.000 0.255 93 P C 0.375 177.683 177.300 0.013 0.000 1.161 93 P CA 1.464 64.574 63.100 0.017 0.000 0.768 93 P CB 0.354 32.064 31.700 0.016 0.000 0.746 94 G N 2.191 111.000 108.800 0.016 0.000 2.258 94 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.233 94 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.233 94 G C 0.619 175.524 174.900 0.008 0.000 1.006 94 G CA 0.358 45.465 45.100 0.013 0.000 0.620 94 G HN 0.603 nan 8.290 nan 0.000 0.511 95 V N -2.068 117.849 119.914 0.005 0.000 3.368 95 V HA 0.704 4.824 4.120 -0.000 0.000 0.255 95 V C 1.312 177.403 176.094 -0.006 0.000 1.466 95 V CA 1.320 63.620 62.300 0.000 0.000 1.095 95 V CB 0.017 31.839 31.823 -0.001 0.000 0.899 95 V HN 1.363 nan 8.190 nan 0.000 0.440 96 G N -0.265 108.530 108.800 -0.008 0.000 2.528 96 G HA2 0.450 4.410 3.960 -0.000 0.000 0.289 96 G HA3 0.450 4.410 3.960 -0.000 0.000 0.289 96 G C -0.603 174.276 174.900 -0.035 0.000 1.192 96 G CA 0.174 45.262 45.100 -0.021 0.000 0.921 96 G HN 0.672 nan 8.290 nan 0.000 0.512 97 C N 0.807 120.071 119.300 -0.059 0.000 2.379 97 C HA 0.681 5.141 4.460 -0.000 0.000 0.323 97 C C 1.636 176.529 174.990 -0.163 0.000 1.262 97 C CA 0.092 59.050 59.018 -0.099 0.000 1.581 97 C CB 0.682 28.372 27.740 -0.083 0.000 2.221 97 C HN 0.994 nan 8.230 nan 0.000 0.497 98 A N 4.047 126.686 122.820 -0.302 0.000 2.015 98 A HA 0.125 4.444 4.320 -0.000 0.000 0.219 98 A C 2.069 179.428 177.584 -0.375 0.000 1.163 98 A CA 1.940 53.711 52.037 -0.443 0.000 0.646 98 A CB -0.879 17.461 19.000 -1.099 0.000 0.806 98 A HN 1.431 nan 8.150 nan 0.000 0.448 99 G N -0.453 108.150 108.800 -0.328 0.000 2.422 99 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 99 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 99 G C 1.741 176.573 174.900 -0.114 0.000 1.140 99 G CA 0.763 45.746 45.100 -0.196 0.000 0.775 99 G HN 0.587 nan 8.290 nan 0.000 0.545 100 R N -0.121 120.321 120.500 -0.097 0.000 2.173 100 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 100 R C 2.782 179.055 176.300 -0.045 0.000 1.035 100 R CA 0.580 56.645 56.100 -0.057 0.000 1.004 100 R CB -0.189 30.084 30.300 -0.045 0.000 0.917 100 R HN 0.304 nan 8.270 nan 0.000 0.462 101 G N 0.525 109.288 108.800 -0.062 0.000 2.443 101 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 101 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 101 G C 1.353 176.248 174.900 -0.009 0.000 1.131 101 G CA 0.456 45.535 45.100 -0.036 0.000 0.775 101 G HN 0.081 nan 8.290 nan 0.000 0.547 102 V N 1.459 121.361 119.914 -0.020 0.000 2.302 102 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 102 V C 2.695 178.812 176.094 0.038 0.000 1.036 102 V CA 0.679 62.993 62.300 0.024 0.000 1.020 102 V CB -0.324 31.494 31.823 -0.007 0.000 0.657 102 V HN 0.219 nan 8.190 nan 0.000 0.453 103 I N 1.169 121.739 120.570 0.000 0.000 2.315 103 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 103 I C 2.479 178.616 176.117 0.035 0.000 1.125 103 I CA 2.098 63.399 61.300 0.003 0.000 1.392 103 I CB -1.686 36.303 38.000 -0.018 0.000 1.065 103 I HN 0.417 nan 8.210 nan 0.000 0.424 104 T N 1.213 115.789 114.554 0.038 0.000 2.643 104 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 104 T C 2.132 176.897 174.700 0.108 0.000 1.045 104 T CA 1.575 63.709 62.100 0.055 0.000 1.155 104 T CB -0.547 68.336 68.868 0.026 0.000 0.863 104 T HN 0.436 nan 8.240 nan 0.000 0.420 105 A N 1.427 124.314 122.820 0.112 0.000 1.865 105 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 105 A C 2.359 180.081 177.584 0.230 0.000 1.191 105 A CA 1.652 53.791 52.037 0.171 0.000 0.623 105 A CB -1.077 18.020 19.000 0.161 0.000 0.826 105 A HN 0.503 nan 8.150 nan 0.000 0.444 106 I N 0.311 121.001 120.570 0.199 0.000 2.145 106 I HA -0.386 3.783 4.170 -0.000 0.000 0.244 106 I C 2.305 178.483 176.117 0.101 0.000 1.075 106 I CA 2.094 63.496 61.300 0.170 0.000 1.332 106 I CB -0.661 37.388 38.000 0.081 0.000 1.033 106 I HN 0.477 nan 8.210 nan 0.000 0.410 107 N N 0.080 118.832 118.700 0.087 0.000 2.084 107 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 107 N C 1.963 177.529 175.510 0.093 0.000 1.030 107 N CA 1.181 54.268 53.050 0.062 0.000 0.849 107 N CB -0.285 38.238 38.487 0.060 0.000 1.012 107 N HN 0.227 nan 8.380 nan 0.000 0.423 108 F N 1.937 121.911 119.950 0.040 0.000 2.134 108 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 108 F C 1.891 177.730 175.800 0.064 0.000 1.097 108 F CA 1.144 59.170 58.000 0.043 0.000 1.264 108 F CB -0.090 38.934 39.000 0.041 0.000 1.001 108 F HN -0.045 nan 8.300 nan 0.000 0.479 109 L N -0.042 121.284 121.223 0.173 0.000 2.056 109 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 109 L C 2.389 179.313 176.870 0.089 0.000 1.078 109 L CA 1.570 56.499 54.840 0.148 0.000 0.749 109 L CB -0.822 41.442 42.059 0.341 0.000 0.901 109 L HN 0.147 nan 8.230 nan 0.000 0.433 110 E N 0.025 120.273 120.200 0.080 0.000 2.085 110 E HA -0.282 4.067 4.350 -0.000 0.000 0.194 110 E C 2.029 178.606 176.600 -0.038 0.000 0.994 110 E CA 1.360 57.769 56.400 0.015 0.000 0.801 110 E CB -0.056 29.597 29.700 -0.077 0.000 0.743 110 E HN 0.467 nan 8.360 nan 0.000 0.453 111 E N 0.286 120.428 120.200 -0.097 0.000 2.285 111 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 111 E C 1.284 177.775 176.600 -0.183 0.000 0.997 111 E CA 0.395 56.718 56.400 -0.128 0.000 0.845 111 E CB 0.353 29.977 29.700 -0.126 0.000 0.782 111 E HN 0.071 nan 8.360 nan 0.000 0.491 112 E N -0.537 119.496 120.200 -0.279 0.000 2.476 112 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 112 E C 0.807 177.329 176.600 -0.131 0.000 1.064 112 E CA 0.544 56.777 56.400 -0.277 0.000 0.866 112 E CB 0.638 30.058 29.700 -0.468 0.000 0.952 112 E HN 0.378 nan 8.360 nan 0.000 0.492 113 G N 1.402 110.156 108.800 -0.076 0.000 2.198 113 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 113 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 113 G C 0.903 175.802 174.900 -0.001 0.000 1.025 113 G CA 0.518 45.605 45.100 -0.021 0.000 0.769 113 G HN 0.411 nan 8.290 nan 0.000 0.507 114 A N -1.217 121.608 122.820 0.008 0.000 2.307 114 A HA 0.558 4.878 4.320 -0.000 0.000 0.218 114 A C 0.837 178.421 177.584 0.001 0.000 1.228 114 A CA 0.697 52.735 52.037 0.002 0.000 0.857 114 A CB 0.150 19.154 19.000 0.006 0.000 0.897 114 A HN 0.813 nan 8.150 nan 0.000 0.495 115 Y N 1.009 121.296 120.300 -0.022 0.000 2.722 115 Y HA 0.288 4.838 4.550 -0.000 0.000 0.314 115 Y C 0.033 175.925 175.900 -0.013 0.000 1.008 115 Y CA -0.993 57.101 58.100 -0.010 0.000 1.294 115 Y CB 0.110 38.572 38.460 0.003 0.000 1.231 115 Y HN 0.220 nan 8.280 nan 0.000 0.558 116 E N -0.482 119.765 120.200 0.078 0.000 2.330 116 E HA 0.103 4.453 4.350 -0.000 0.000 0.256 116 E C -0.096 176.519 176.600 0.026 0.000 1.146 116 E CA -0.238 56.195 56.400 0.055 0.000 0.945 116 E CB 0.740 30.453 29.700 0.022 0.000 1.182 116 E HN 0.212 nan 8.360 nan 0.000 0.480 117 D N 0.567 120.977 120.400 0.017 0.000 2.344 117 D HA -0.031 4.609 4.640 -0.000 0.000 0.242 117 D C 0.493 176.783 176.300 -0.016 0.000 1.159 117 D CA 0.247 54.246 54.000 -0.001 0.000 0.859 117 D CB 0.048 40.848 40.800 -0.001 0.000 0.925 117 D HN 0.273 nan 8.370 nan 0.000 0.510 118 D N -0.480 119.909 120.400 -0.018 0.000 2.323 118 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 118 D C 0.691 176.977 176.300 -0.023 0.000 0.973 118 D CA 0.063 54.052 54.000 -0.019 0.000 0.874 118 D CB 0.329 41.119 40.800 -0.018 0.000 0.930 118 D HN 0.248 nan 8.370 nan 0.000 0.521 119 L N 1.491 122.693 121.223 -0.035 0.000 2.371 119 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 119 L C 1.051 177.896 176.870 -0.042 0.000 1.124 119 L CA -0.386 54.432 54.840 -0.036 0.000 0.816 119 L CB 1.160 43.171 42.059 -0.081 0.000 1.129 119 L HN -0.267 nan 8.230 nan 0.000 0.448 120 D N 1.609 122.005 120.400 -0.007 0.000 2.324 120 D HA 0.140 4.780 4.640 -0.000 0.000 0.212 120 D C -0.237 175.898 176.300 -0.274 0.000 0.984 120 D CA 1.204 55.141 54.000 -0.104 0.000 0.885 120 D CB 0.560 41.375 40.800 0.025 0.000 0.996 120 D HN 0.184 nan 8.370 nan 0.000 0.505 121 F N -0.072 119.877 119.950 -0.001 0.000 2.591 121 F HA 0.374 4.901 4.527 -0.000 0.000 0.309 121 F C -0.503 175.264 175.800 -0.055 0.000 1.098 121 F CA -0.980 57.004 58.000 -0.027 0.000 0.937 121 F CB 2.427 41.499 39.000 0.119 0.000 1.250 121 F HN -0.447 nan 8.300 nan 0.000 0.447 122 V N 3.020 122.959 119.914 0.042 0.000 2.588 122 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 122 V C -1.287 174.723 176.094 -0.140 0.000 1.042 122 V CA -0.894 61.354 62.300 -0.087 0.000 0.877 122 V CB 2.086 33.784 31.823 -0.209 0.000 0.996 122 V HN 0.537 nan 8.190 nan 0.000 0.425 123 F N 3.977 123.881 119.950 -0.077 0.000 2.496 123 F HA 0.543 5.070 4.527 -0.000 0.000 0.341 123 F C -0.527 175.238 175.800 -0.059 0.000 1.134 123 F CA -0.554 57.453 58.000 0.012 0.000 0.968 123 F CB 1.500 40.503 39.000 0.004 0.000 1.205 123 F HN 0.371 nan 8.300 nan 0.000 0.436 124 Y N 1.757 122.185 120.300 0.214 0.000 2.350 124 Y HA 0.232 4.782 4.550 -0.000 0.000 0.340 124 Y C 0.151 176.103 175.900 0.088 0.000 1.006 124 Y CA -0.603 57.575 58.100 0.131 0.000 1.166 124 Y CB 0.772 39.297 38.460 0.108 0.000 1.168 124 Y HN 0.406 nan 8.280 nan 0.000 0.502 125 D N 3.749 124.248 120.400 0.165 0.000 2.428 125 D HA 0.300 4.940 4.640 -0.000 0.000 0.221 125 D C -1.312 174.973 176.300 -0.025 0.000 1.123 125 D CA -0.180 53.855 54.000 0.057 0.000 0.869 125 D CB 0.691 41.511 40.800 0.033 0.000 1.032 125 D HN 0.319 nan 8.370 nan 0.000 0.506 126 V N 4.621 124.406 119.914 -0.215 0.000 2.680 126 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 126 V C -0.863 175.029 176.094 -0.336 0.000 1.052 126 V CA -1.078 61.033 62.300 -0.315 0.000 0.908 126 V CB 1.740 33.248 31.823 -0.524 0.000 1.001 126 V HN 0.456 nan 8.190 nan 0.000 0.431 127 L N 5.856 126.958 121.223 -0.200 0.000 2.455 127 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 127 L C 1.094 177.801 176.870 -0.272 0.000 1.174 127 L CA 1.504 56.188 54.840 -0.260 0.000 0.869 127 L CB 1.230 43.064 42.059 -0.375 0.000 1.130 127 L HN 0.850 nan 8.230 nan 0.000 0.474 128 G N 2.370 111.109 108.800 -0.103 0.000 3.575 128 G HA2 0.018 3.977 3.960 -0.000 0.000 0.273 128 G HA3 0.018 3.977 3.960 -0.000 0.000 0.273 128 G C 0.797 175.681 174.900 -0.028 0.000 1.053 128 G CA -0.056 45.068 45.100 0.040 0.000 0.803 128 G HN 0.720 nan 8.290 nan 0.000 0.528 129 D N 0.434 120.755 120.400 -0.131 0.000 2.104 129 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 129 D C 0.827 177.109 176.300 -0.030 0.000 0.994 129 D CA 1.116 55.069 54.000 -0.079 0.000 0.830 129 D CB 0.328 41.054 40.800 -0.124 0.000 0.959 129 D HN 0.133 nan 8.370 nan 0.000 0.452 130 V N 0.834 120.698 119.914 -0.083 0.000 2.531 130 V HA 0.212 4.332 4.120 -0.000 0.000 0.301 130 V C -0.165 175.975 176.094 0.078 0.000 1.034 130 V CA -0.692 61.628 62.300 0.033 0.000 0.865 130 V CB 2.602 34.472 31.823 0.078 0.000 0.995 130 V HN -0.258 nan 8.190 nan 0.000 0.424 131 V N 4.944 124.928 119.914 0.117 0.000 2.218 131 V HA 0.231 4.351 4.120 -0.000 0.000 0.261 131 V C 0.444 176.641 176.094 0.172 0.000 1.142 131 V CA -0.388 62.005 62.300 0.155 0.000 0.965 131 V CB 0.078 31.954 31.823 0.088 0.000 1.190 131 V HN 1.064 nan 8.190 nan 0.000 0.478 132 C N 1.492 120.941 119.300 0.250 0.000 2.451 132 C HA 0.836 5.296 4.460 -0.000 0.000 0.391 132 C C 2.123 177.223 174.990 0.183 0.000 1.286 132 C CA 0.082 59.216 59.018 0.193 0.000 1.935 132 C CB 0.962 28.820 27.740 0.198 0.000 2.188 132 C HN 0.689 nan 8.230 nan 0.000 0.523 133 G N 0.346 109.221 108.800 0.125 0.000 2.442 133 G HA2 0.099 4.058 3.960 -0.000 0.000 0.219 133 G HA3 0.099 4.058 3.960 -0.000 0.000 0.219 133 G C 1.431 176.370 174.900 0.064 0.000 1.141 133 G CA 1.226 46.392 45.100 0.111 0.000 0.763 133 G HN 1.264 nan 8.290 nan 0.000 0.554 134 G N 0.518 109.323 108.800 0.009 0.000 2.453 134 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 134 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 134 G C 1.523 176.326 174.900 -0.160 0.000 1.201 134 G CA 0.593 45.611 45.100 -0.137 0.000 0.784 134 G HN 0.384 nan 8.290 nan 0.000 0.545 135 F N 1.363 121.362 119.950 0.082 0.000 2.604 135 F HA 0.247 4.773 4.527 -0.000 0.000 0.298 135 F C 2.547 178.460 175.800 0.189 0.000 1.131 135 F CA 0.528 58.599 58.000 0.119 0.000 1.457 135 F CB 0.348 39.433 39.000 0.142 0.000 1.095 135 F HN 0.233 nan 8.300 nan 0.000 0.574 136 A N -0.840 122.140 122.820 0.267 0.000 2.460 136 A HA 0.160 4.480 4.320 -0.000 0.000 0.258 136 A C 1.727 179.308 177.584 -0.004 0.000 1.300 136 A CA -0.106 52.037 52.037 0.177 0.000 0.913 136 A CB -0.431 18.689 19.000 0.199 0.000 1.031 136 A HN 0.230 nan 8.150 nan 0.000 0.512 137 M N 0.718 120.313 119.600 -0.009 0.000 2.213 137 M HA 0.030 4.510 4.480 -0.000 0.000 0.263 137 M C -1.278 174.920 176.300 -0.171 0.000 1.062 137 M CA 1.267 56.506 55.300 -0.102 0.000 1.105 137 M CB -0.853 31.697 32.600 -0.083 0.000 1.385 137 M HN 0.119 nan 8.290 nan 0.000 0.417 138 P HA -0.009 nan 4.420 nan 0.000 0.223 138 P C 1.268 178.417 177.300 -0.252 0.000 1.151 138 P CA 1.245 64.161 63.100 -0.307 0.000 0.787 138 P CB -0.067 31.408 31.700 -0.376 0.000 0.788 139 I N -1.228 119.208 120.570 -0.224 0.000 2.585 139 I HA -0.044 4.125 4.170 -0.000 0.000 0.254 139 I C 2.612 178.382 176.117 -0.578 0.000 1.129 139 I CA 0.622 61.732 61.300 -0.316 0.000 1.455 139 I CB -0.287 37.540 38.000 -0.288 0.000 1.111 139 I HN -0.180 nan 8.210 nan 0.000 0.433 140 R N 1.515 121.548 120.500 -0.778 0.000 2.073 140 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 140 R C 1.453 177.527 176.300 -0.376 0.000 1.134 140 R CA 1.405 56.984 56.100 -0.869 0.000 0.952 140 R CB 0.015 29.990 30.300 -0.542 0.000 0.850 140 R HN 0.157 nan 8.270 nan 0.000 0.433 141 E N 1.016 121.055 120.200 -0.269 0.000 2.416 141 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 141 E C -0.302 176.202 176.600 -0.160 0.000 1.091 141 E CA -0.007 56.288 56.400 -0.176 0.000 0.889 141 E CB -0.432 29.176 29.700 -0.152 0.000 1.015 141 E HN 0.310 nan 8.360 nan 0.000 0.479 142 N N 0.969 119.561 118.700 -0.180 0.000 2.707 142 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 142 N C 0.373 175.826 175.510 -0.095 0.000 0.998 142 N CA 0.609 53.584 53.050 -0.125 0.000 0.751 142 N CB -0.455 37.983 38.487 -0.082 0.000 0.920 142 N HN 0.041 nan 8.380 nan 0.000 0.539 143 K N -0.651 119.676 120.400 -0.122 0.000 2.350 143 K HA 0.411 4.731 4.320 -0.000 0.000 0.196 143 K C 0.280 176.902 176.600 0.036 0.000 1.084 143 K CA 0.943 57.197 56.287 -0.054 0.000 0.967 143 K CB 0.584 33.004 32.500 -0.133 0.000 0.950 143 K HN 0.334 nan 8.250 nan 0.000 0.512 144 A N 1.375 124.160 122.820 -0.059 0.000 2.260 144 A HA 0.246 4.565 4.320 -0.000 0.000 0.312 144 A C 0.234 177.829 177.584 0.019 0.000 1.321 144 A CA -0.433 51.631 52.037 0.045 0.000 0.928 144 A CB 0.501 19.527 19.000 0.043 0.000 1.158 144 A HN 0.069 nan 8.150 nan 0.000 0.542 145 Q N 1.235 121.060 119.800 0.041 0.000 2.394 145 Q HA 0.089 4.429 4.340 -0.000 0.000 0.218 145 Q C -0.374 175.622 176.000 -0.006 0.000 0.907 145 Q CA 0.871 56.680 55.803 0.010 0.000 0.919 145 Q CB 0.679 29.427 28.738 0.016 0.000 1.051 145 Q HN 0.870 nan 8.270 nan 0.000 0.538 146 E N 1.344 121.550 120.200 0.010 0.000 2.145 146 E HA 0.363 4.713 4.350 -0.000 0.000 0.262 146 E C -0.684 175.854 176.600 -0.103 0.000 0.883 146 E CA -0.344 56.020 56.400 -0.060 0.000 0.748 146 E CB 1.758 31.492 29.700 0.058 0.000 1.140 146 E HN -0.006 nan 8.360 nan 0.000 0.417 147 I N 3.093 123.524 120.570 -0.232 0.000 2.359 147 I HA 0.308 4.478 4.170 -0.000 0.000 0.294 147 I C -0.558 175.324 176.117 -0.391 0.000 0.987 147 I CA -0.731 60.488 61.300 -0.135 0.000 1.225 147 I CB 0.256 38.199 38.000 -0.095 0.000 1.366 147 I HN 0.488 nan 8.210 nan 0.000 0.466 148 Y N 5.619 126.034 120.300 0.193 0.000 2.350 148 Y HA 0.524 5.073 4.550 -0.000 0.000 0.338 148 Y C 0.113 176.119 175.900 0.176 0.000 0.961 148 Y CA -0.608 57.594 58.100 0.170 0.000 1.100 148 Y CB 1.951 40.527 38.460 0.194 0.000 1.179 148 Y HN 0.337 nan 8.280 nan 0.000 0.454 149 I N 4.083 124.793 120.570 0.232 0.000 2.321 149 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 149 I C -0.636 175.581 176.117 0.166 0.000 0.998 149 I CA -0.858 60.556 61.300 0.189 0.000 1.227 149 I CB 1.111 39.179 38.000 0.113 0.000 1.368 149 I HN 0.250 nan 8.210 nan 0.000 0.466 150 V N 6.382 126.386 119.914 0.149 0.000 2.461 150 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 150 V C 0.245 176.384 176.094 0.075 0.000 1.047 150 V CA -0.183 62.178 62.300 0.102 0.000 0.955 150 V CB 0.883 32.752 31.823 0.076 0.000 0.988 150 V HN 1.039 nan 8.190 nan 0.000 0.471 151 C N 2.796 122.130 119.300 0.056 0.000 3.335 151 C HA 0.936 5.396 4.460 -0.000 0.000 0.356 151 C C -0.246 174.759 174.990 0.024 0.000 1.570 151 C CA -0.717 58.326 59.018 0.043 0.000 1.271 151 C CB 1.595 29.364 27.740 0.047 0.000 1.873 151 C HN 0.672 nan 8.230 nan 0.000 0.439 152 S N -1.600 114.113 115.700 0.022 0.000 2.618 152 S HA 0.702 5.172 4.470 -0.000 0.000 0.277 152 S C 0.256 174.868 174.600 0.021 0.000 1.138 152 S CA 0.275 58.485 58.200 0.016 0.000 0.844 152 S CB 1.579 64.784 63.200 0.009 0.000 1.127 152 S HN 1.661 nan 8.310 nan 0.000 0.474 153 G N 1.657 110.474 108.800 0.029 0.000 3.353 153 G HA2 0.396 4.356 3.960 -0.000 0.000 0.247 153 G HA3 0.396 4.356 3.960 -0.000 0.000 0.247 153 G C -0.195 174.712 174.900 0.012 0.000 1.025 153 G CA 0.121 45.229 45.100 0.014 0.000 1.863 153 G HN 0.577 nan 8.290 nan 0.000 0.635 154 E N -1.036 119.172 120.200 0.014 0.000 2.413 154 E HA 0.522 4.872 4.350 -0.000 0.000 0.277 154 E C 0.849 177.464 176.600 0.025 0.000 0.958 154 E CA -1.097 55.315 56.400 0.019 0.000 0.779 154 E CB 0.690 30.402 29.700 0.019 0.000 1.278 154 E HN -0.112 nan 8.360 nan 0.000 0.456 155 M N 1.771 121.388 119.600 0.028 0.000 2.471 155 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 155 M C 1.539 177.880 176.300 0.068 0.000 1.065 155 M CA 2.549 57.875 55.300 0.042 0.000 1.075 155 M CB -0.738 31.875 32.600 0.022 0.000 1.258 155 M HN 0.851 nan 8.290 nan 0.000 0.457 156 M N -0.635 118.983 119.600 0.030 0.000 2.080 156 M HA -0.184 4.295 4.480 -0.000 0.000 0.260 156 M C 2.228 178.585 176.300 0.096 0.000 1.068 156 M CA 2.083 57.404 55.300 0.035 0.000 1.109 156 M CB -0.997 31.597 32.600 -0.010 0.000 1.342 156 M HN 0.536 nan 8.290 nan 0.000 0.405 157 A N 0.297 123.154 122.820 0.062 0.000 1.908 157 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 157 A C 2.160 179.787 177.584 0.073 0.000 1.181 157 A CA 1.871 53.944 52.037 0.060 0.000 0.627 157 A CB -0.669 18.352 19.000 0.036 0.000 0.818 157 A HN 0.523 nan 8.150 nan 0.000 0.445 158 M N -2.630 117.014 119.600 0.072 0.000 2.288 158 M HA -0.021 4.459 4.480 -0.000 0.000 0.266 158 M C 2.170 178.517 176.300 0.080 0.000 1.072 158 M CA 1.335 56.669 55.300 0.056 0.000 1.132 158 M CB -0.322 32.297 32.600 0.031 0.000 1.386 158 M HN 0.599 nan 8.290 nan 0.000 0.432 159 Y N 1.202 121.500 120.300 -0.003 0.000 2.200 159 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 159 Y C 2.379 178.280 175.900 0.001 0.000 1.137 159 Y CA 1.537 59.636 58.100 -0.002 0.000 1.163 159 Y CB -0.282 38.177 38.460 -0.001 0.000 0.988 159 Y HN 0.133 nan 8.280 nan 0.000 0.518 160 A N 0.639 123.590 122.820 0.218 0.000 1.902 160 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 160 A C 2.410 180.008 177.584 0.023 0.000 1.181 160 A CA 1.745 53.858 52.037 0.127 0.000 0.623 160 A CB -1.488 17.589 19.000 0.128 0.000 0.818 160 A HN 0.604 nan 8.150 nan 0.000 0.443 161 A N 0.098 122.932 122.820 0.024 0.000 1.940 161 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 161 A C 1.951 179.506 177.584 -0.048 0.000 1.176 161 A CA 2.147 54.187 52.037 0.005 0.000 0.631 161 A CB -0.688 18.322 19.000 0.017 0.000 0.814 161 A HN 0.599 nan 8.150 nan 0.000 0.446 162 N N -0.251 118.390 118.700 -0.098 0.000 2.300 162 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 162 N C 1.622 177.022 175.510 -0.182 0.000 1.016 162 N CA 1.255 54.216 53.050 -0.148 0.000 0.876 162 N CB -0.259 38.107 38.487 -0.201 0.000 0.979 162 N HN 0.410 nan 8.380 nan 0.000 0.432 163 N N 0.388 118.958 118.700 -0.216 0.000 2.106 163 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 163 N C 1.583 177.035 175.510 -0.098 0.000 1.029 163 N CA 0.843 53.788 53.050 -0.175 0.000 0.848 163 N CB -0.182 38.230 38.487 -0.126 0.000 1.007 163 N HN 0.303 nan 8.380 nan 0.000 0.423 164 I N 0.226 120.750 120.570 -0.077 0.000 2.226 164 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 164 I C 2.010 178.049 176.117 -0.130 0.000 1.100 164 I CA 0.819 62.052 61.300 -0.113 0.000 1.374 164 I CB -0.260 37.683 38.000 -0.095 0.000 1.057 164 I HN 0.036 nan 8.210 nan 0.000 0.413 165 S N 0.500 116.139 115.700 -0.102 0.000 2.400 165 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 165 S C 1.926 176.474 174.600 -0.086 0.000 1.025 165 S CA 1.269 59.415 58.200 -0.091 0.000 0.993 165 S CB -0.204 62.951 63.200 -0.075 0.000 0.808 165 S HN 0.407 nan 8.310 nan 0.000 0.478 166 K N 0.623 120.968 120.400 -0.091 0.000 2.148 166 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 166 K C 2.376 178.930 176.600 -0.076 0.000 1.050 166 K CA 0.985 57.221 56.287 -0.084 0.000 0.942 166 K CB -0.390 32.056 32.500 -0.091 0.000 0.724 166 K HN 0.415 nan 8.250 nan 0.000 0.446 167 G N 1.460 110.222 108.800 -0.065 0.000 2.394 167 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.215 167 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.215 167 G C 1.497 176.410 174.900 0.022 0.000 1.165 167 G CA 0.390 45.478 45.100 -0.020 0.000 0.784 167 G HN 0.103 nan 8.290 nan 0.000 0.535 168 I N 0.596 121.144 120.570 -0.037 0.000 2.163 168 I HA -0.187 3.982 4.170 -0.000 0.000 0.243 168 I C 2.760 178.877 176.117 0.001 0.000 1.085 168 I CA 0.703 61.992 61.300 -0.020 0.000 1.347 168 I CB -0.343 37.609 38.000 -0.079 0.000 1.044 168 I HN 0.019 nan 8.210 nan 0.000 0.408 169 V N 1.221 121.111 119.914 -0.040 0.000 2.407 169 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 169 V C 2.461 178.508 176.094 -0.078 0.000 1.055 169 V CA 1.621 63.890 62.300 -0.051 0.000 1.049 169 V CB -0.761 31.026 31.823 -0.060 0.000 0.662 169 V HN 0.404 nan 8.190 nan 0.000 0.455 170 K N -0.593 119.723 120.400 -0.140 0.000 2.147 170 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 170 K C 1.846 178.236 176.600 -0.351 0.000 1.049 170 K CA 1.660 57.776 56.287 -0.285 0.000 0.936 170 K CB -0.356 31.877 32.500 -0.446 0.000 0.722 170 K HN 0.564 nan 8.250 nan 0.000 0.446 171 Y N 0.024 120.296 120.300 -0.046 0.000 2.458 171 Y HA 0.243 4.793 4.550 -0.000 0.000 0.254 171 Y C 2.176 178.051 175.900 -0.041 0.000 1.120 171 Y CA 0.016 58.091 58.100 -0.042 0.000 1.282 171 Y CB -0.154 38.278 38.460 -0.048 0.000 1.109 171 Y HN -0.013 nan 8.280 nan 0.000 0.526 172 A N 0.431 123.297 122.820 0.077 0.000 1.978 172 A HA -0.256 4.063 4.320 -0.000 0.000 0.220 172 A C 1.791 179.387 177.584 0.021 0.000 1.170 172 A CA 2.123 54.180 52.037 0.034 0.000 0.636 172 A CB -0.561 18.440 19.000 0.003 0.000 0.810 172 A HN 0.412 nan 8.150 nan 0.000 0.448 173 N N -1.110 117.597 118.700 0.010 0.000 2.314 173 N HA 0.125 4.865 4.740 -0.000 0.000 0.200 173 N C 0.897 176.415 175.510 0.014 0.000 1.135 173 N CA 0.756 53.808 53.050 0.003 0.000 0.835 173 N CB 0.182 38.660 38.487 -0.014 0.000 0.989 173 N HN 0.301 nan 8.380 nan 0.000 0.478 174 S N -2.350 113.374 115.700 0.040 0.000 2.575 174 S HA 0.429 4.899 4.470 -0.000 0.000 0.230 174 S C 0.683 175.309 174.600 0.044 0.000 1.062 174 S CA -0.023 58.207 58.200 0.051 0.000 0.913 174 S CB 1.283 64.542 63.200 0.098 0.000 0.837 174 S HN 0.372 nan 8.310 nan 0.000 0.487 175 G N 0.409 109.236 108.800 0.046 0.000 3.021 175 G HA2 0.473 4.433 3.960 -0.000 0.000 0.290 175 G HA3 0.473 4.433 3.960 -0.000 0.000 0.290 175 G C -0.289 174.619 174.900 0.012 0.000 1.291 175 G CA -0.224 44.889 45.100 0.021 0.000 0.834 175 G HN 0.055 nan 8.290 nan 0.000 0.564 176 S N -0.681 115.019 115.700 0.000 0.000 2.575 176 S HA 0.179 4.649 4.470 -0.000 0.000 0.215 176 S C 0.921 175.516 174.600 -0.008 0.000 0.966 176 S CA -0.203 57.995 58.200 -0.003 0.000 0.911 176 S CB 0.180 63.377 63.200 -0.005 0.000 0.780 176 S HN 0.518 nan 8.310 nan 0.000 0.514 177 V N 3.396 123.304 119.914 -0.010 0.000 2.694 177 V HA 0.184 4.304 4.120 -0.000 0.000 0.306 177 V C -0.083 175.995 176.094 -0.026 0.000 1.054 177 V CA 0.596 62.883 62.300 -0.022 0.000 1.161 177 V CB 0.318 32.126 31.823 -0.027 0.000 0.916 177 V HN 0.298 nan 8.190 nan 0.000 0.490 178 R N 4.251 124.722 120.500 -0.048 0.000 2.764 178 R HA 0.461 4.801 4.340 -0.000 0.000 0.270 178 R C -1.505 174.729 176.300 -0.109 0.000 1.014 178 R CA -0.978 55.085 56.100 -0.061 0.000 0.904 178 R CB 1.612 31.884 30.300 -0.047 0.000 1.236 178 R HN 0.623 nan 8.270 nan 0.000 0.466 179 L N 1.059 122.217 121.223 -0.109 0.000 2.265 179 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 179 L C 0.999 177.756 176.870 -0.189 0.000 1.058 179 L CA 0.506 55.256 54.840 -0.151 0.000 0.809 179 L CB 1.332 43.335 42.059 -0.094 0.000 1.179 179 L HN 0.872 nan 8.230 nan 0.000 0.429 180 G N 2.899 111.453 108.800 -0.411 0.000 2.603 180 G HA2 0.481 4.441 3.960 -0.000 0.000 0.214 180 G HA3 0.481 4.441 3.960 -0.000 0.000 0.214 180 G C 0.490 175.358 174.900 -0.053 0.000 1.140 180 G CA 0.564 45.428 45.100 -0.394 0.000 0.800 180 G HN 1.138 nan 8.290 nan 0.000 0.533 181 G N -1.252 107.526 108.800 -0.038 0.000 2.337 181 G HA2 0.376 4.336 3.960 -0.000 0.000 0.298 181 G HA3 0.376 4.336 3.960 -0.000 0.000 0.298 181 G C -2.206 172.810 174.900 0.193 0.000 1.335 181 G CA -0.933 44.265 45.100 0.162 0.000 0.875 181 G HN 0.236 nan 8.290 nan 0.000 0.579 182 L N 0.224 121.548 121.223 0.169 0.000 2.317 182 L HA 0.726 5.066 4.340 -0.000 0.000 0.281 182 L C 0.167 177.137 176.870 0.167 0.000 1.024 182 L CA -0.757 54.171 54.840 0.146 0.000 0.810 182 L CB 1.512 43.626 42.059 0.092 0.000 1.240 182 L HN 0.500 nan 8.230 nan 0.000 0.427 183 I N 2.570 123.233 120.570 0.156 0.000 2.382 183 I HA 0.240 4.409 4.170 -0.000 0.000 0.286 183 I C -0.541 175.624 176.117 0.079 0.000 1.002 183 I CA -0.431 60.950 61.300 0.134 0.000 1.135 183 I CB 1.589 39.669 38.000 0.133 0.000 1.288 183 I HN 0.526 nan 8.210 nan 0.000 0.448 184 C N 6.927 126.260 119.300 0.055 0.000 2.303 184 C HA 0.296 4.756 4.460 -0.000 0.000 0.341 184 C C 0.393 175.283 174.990 -0.168 0.000 1.244 184 C CA -0.457 58.558 59.018 -0.005 0.000 1.765 184 C CB -1.006 26.797 27.740 0.106 0.000 2.379 184 C HN 0.738 nan 8.230 nan 0.000 0.530 185 N N 4.232 122.857 118.700 -0.125 0.000 2.437 185 N HA 0.110 4.850 4.740 -0.000 0.000 0.243 185 N C -0.114 175.264 175.510 -0.220 0.000 1.041 185 N CA -0.133 52.817 53.050 -0.167 0.000 0.940 185 N CB 0.819 39.265 38.487 -0.068 0.000 1.133 185 N HN 0.782 nan 8.380 nan 0.000 0.506 186 S N 2.023 117.464 115.700 -0.431 0.000 2.558 186 S HA 0.016 4.486 4.470 -0.000 0.000 0.287 186 S C 1.000 175.540 174.600 -0.099 0.000 1.321 186 S CA 0.368 58.378 58.200 -0.316 0.000 1.048 186 S CB 0.505 63.427 63.200 -0.463 0.000 0.844 186 S HN 0.575 nan 8.310 nan 0.000 0.512 187 R N 2.024 122.521 120.500 -0.004 0.000 2.565 187 R HA 0.259 4.599 4.340 -0.000 0.000 0.347 187 R C 0.104 176.428 176.300 0.040 0.000 1.010 187 R CA -0.216 55.892 56.100 0.012 0.000 1.126 187 R CB 0.026 30.338 30.300 0.020 0.000 1.331 187 R HN 0.761 nan 8.270 nan 0.000 0.552 188 N N 0.540 119.284 118.700 0.074 0.000 2.850 188 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 188 N C -0.802 174.762 175.510 0.090 0.000 1.060 188 N CA 1.308 54.413 53.050 0.091 0.000 0.825 188 N CB -1.044 37.475 38.487 0.054 0.000 1.132 188 N HN 0.127 nan 8.380 nan 0.000 0.564 189 T N 0.986 115.601 114.554 0.102 0.000 2.897 189 T HA 0.090 4.439 4.350 -0.000 0.000 0.294 189 T C 0.307 175.062 174.700 0.092 0.000 1.004 189 T CA -0.278 61.874 62.100 0.087 0.000 1.106 189 T CB 1.080 69.997 68.868 0.081 0.000 0.949 189 T HN 0.104 nan 8.240 nan 0.000 0.520 190 D N 1.734 122.179 120.400 0.074 0.000 2.487 190 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 190 D C 0.709 177.066 176.300 0.095 0.000 1.154 190 D CA 0.437 54.476 54.000 0.065 0.000 0.876 190 D CB 0.284 41.115 40.800 0.052 0.000 1.161 190 D HN 0.515 nan 8.370 nan 0.000 0.478 191 R N 1.725 122.269 120.500 0.074 0.000 4.000 191 R HA -0.292 4.048 4.340 -0.000 0.000 0.362 191 R C 1.154 177.527 176.300 0.122 0.000 1.183 191 R CA 0.999 57.174 56.100 0.124 0.000 1.011 191 R CB -1.644 28.803 30.300 0.245 0.000 1.501 191 R HN 0.702 nan 8.270 nan 0.000 0.553 192 E N 1.700 121.951 120.200 0.085 0.000 2.070 192 E HA -0.258 4.091 4.350 -0.000 0.000 0.197 192 E C 1.525 178.161 176.600 0.060 0.000 1.004 192 E CA 2.107 58.566 56.400 0.098 0.000 0.805 192 E CB 0.015 29.846 29.700 0.219 0.000 0.744 192 E HN 0.500 nan 8.360 nan 0.000 0.451 193 D N 0.405 120.768 120.400 -0.061 0.000 2.123 193 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 193 D C 1.552 177.808 176.300 -0.072 0.000 0.992 193 D CA 1.589 55.494 54.000 -0.159 0.000 0.833 193 D CB -0.744 39.671 40.800 -0.642 0.000 0.954 193 D HN 0.421 nan 8.370 nan 0.000 0.455 194 E N -0.205 119.976 120.200 -0.031 0.000 2.110 194 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 194 E C 2.158 178.726 176.600 -0.054 0.000 0.988 194 E CA 0.475 56.909 56.400 0.057 0.000 0.804 194 E CB -0.181 29.665 29.700 0.243 0.000 0.745 194 E HN 0.189 nan 8.360 nan 0.000 0.458 195 L N 1.160 122.214 121.223 -0.282 0.000 2.046 195 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 195 L C 1.986 178.658 176.870 -0.330 0.000 1.077 195 L CA 1.495 55.891 54.840 -0.740 0.000 0.747 195 L CB -0.209 41.391 42.059 -0.764 0.000 0.896 195 L HN 0.086 nan 8.230 nan 0.000 0.432 196 I N -0.500 119.985 120.570 -0.142 0.000 2.439 196 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 196 I C 2.572 178.669 176.117 -0.033 0.000 1.139 196 I CA 1.150 62.417 61.300 -0.054 0.000 1.438 196 I CB -0.903 37.116 38.000 0.032 0.000 1.085 196 I HN 0.289 nan 8.210 nan 0.000 0.427 197 I N 0.874 121.426 120.570 -0.030 0.000 2.252 197 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 197 I C 2.686 178.797 176.117 -0.009 0.000 1.102 197 I CA 1.268 62.566 61.300 -0.004 0.000 1.385 197 I CB -0.302 37.700 38.000 0.004 0.000 1.064 197 I HN 0.112 nan 8.210 nan 0.000 0.414 198 A N 0.574 123.373 122.820 -0.035 0.000 1.902 198 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 198 A C 2.374 179.938 177.584 -0.033 0.000 1.181 198 A CA 1.240 53.266 52.037 -0.018 0.000 0.623 198 A CB -0.773 18.209 19.000 -0.030 0.000 0.818 198 A HN 0.432 nan 8.150 nan 0.000 0.443 199 L N -0.751 120.432 121.223 -0.066 0.000 2.046 199 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 199 L C 2.852 179.711 176.870 -0.017 0.000 1.077 199 L CA 1.562 56.375 54.840 -0.046 0.000 0.747 199 L CB -0.532 41.494 42.059 -0.055 0.000 0.896 199 L HN 0.439 nan 8.230 nan 0.000 0.432 200 A N -0.019 122.798 122.820 -0.005 0.000 1.933 200 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 200 A C 1.883 179.473 177.584 0.010 0.000 1.175 200 A CA 2.034 54.077 52.037 0.011 0.000 0.628 200 A CB -0.827 18.190 19.000 0.028 0.000 0.814 200 A HN 0.626 nan 8.150 nan 0.000 0.444 201 N N -0.552 118.154 118.700 0.010 0.000 2.120 201 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 201 N C 1.771 177.286 175.510 0.008 0.000 1.024 201 N CA 1.397 54.455 53.050 0.014 0.000 0.852 201 N CB -0.148 38.351 38.487 0.019 0.000 1.003 201 N HN 0.467 nan 8.380 nan 0.000 0.424 202 K N 0.846 121.249 120.400 0.004 0.000 2.057 202 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 202 K C 1.831 178.427 176.600 -0.006 0.000 1.050 202 K CA 0.779 57.066 56.287 0.000 0.000 0.935 202 K CB -0.068 32.430 32.500 -0.002 0.000 0.715 202 K HN 0.186 nan 8.250 nan 0.000 0.439 203 L N -0.377 120.840 121.223 -0.009 0.000 2.376 203 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 203 L C 1.238 178.102 176.870 -0.011 0.000 1.133 203 L CA 0.794 55.625 54.840 -0.015 0.000 0.816 203 L CB -0.215 41.834 42.059 -0.017 0.000 0.933 203 L HN 0.524 nan 8.230 nan 0.000 0.449 204 G N -0.648 108.150 108.800 -0.002 0.000 2.141 204 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 204 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 204 G C 0.368 175.272 174.900 0.006 0.000 0.984 204 G CA 0.411 45.512 45.100 0.001 0.000 0.660 204 G HN 0.305 nan 8.290 nan 0.000 0.525 205 T N -0.864 113.696 114.554 0.010 0.000 2.766 205 T HA 0.740 5.090 4.350 -0.000 0.000 0.245 205 T C 0.007 174.729 174.700 0.037 0.000 1.045 205 T CA 1.025 63.138 62.100 0.021 0.000 1.038 205 T CB 0.976 69.853 68.868 0.016 0.000 2.089 205 T HN 1.094 nan 8.240 nan 0.000 0.546 206 Q N 0.020 119.853 119.800 0.055 0.000 2.534 206 Q HA 0.485 4.825 4.340 -0.000 0.000 0.290 206 Q C -1.287 174.765 176.000 0.087 0.000 0.991 206 Q CA -0.937 54.906 55.803 0.067 0.000 0.783 206 Q CB 1.697 30.484 28.738 0.081 0.000 1.470 206 Q HN 0.668 nan 8.270 nan 0.000 0.406 207 M N 3.453 123.102 119.600 0.083 0.000 2.365 207 M HA 0.282 4.762 4.480 -0.000 0.000 0.350 207 M C -0.246 176.127 176.300 0.123 0.000 1.274 207 M CA -0.287 55.072 55.300 0.099 0.000 1.252 207 M CB 0.347 32.995 32.600 0.080 0.000 1.297 207 M HN 0.988 nan 8.290 nan 0.000 0.438 208 I N 2.829 123.498 120.570 0.164 0.000 2.315 208 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 208 I C 0.061 176.311 176.117 0.221 0.000 1.125 208 I CA 1.564 62.974 61.300 0.184 0.000 1.392 208 I CB 0.076 38.204 38.000 0.214 0.000 1.065 208 I HN 0.800 nan 8.210 nan 0.000 0.424 209 H N -2.196 116.931 119.070 0.096 0.000 3.094 209 H HA 0.241 4.796 4.556 -0.000 0.000 0.335 209 H C -1.591 173.815 175.328 0.130 0.000 1.254 209 H CA -0.885 55.219 56.048 0.093 0.000 1.240 209 H CB 0.994 30.782 29.762 0.042 0.000 1.936 209 H HN -0.092 nan 8.280 nan 0.000 0.536 210 F N 5.103 124.690 119.950 -0.606 0.000 2.361 210 F HA 0.515 5.042 4.527 -0.000 0.000 0.364 210 F C -1.193 174.480 175.800 -0.212 0.000 1.117 210 F CA -0.595 57.226 58.000 -0.297 0.000 1.071 210 F CB 0.640 39.479 39.000 -0.267 0.000 1.188 210 F HN 0.304 nan 8.300 nan 0.000 0.464 211 V N 8.942 128.603 119.914 -0.422 0.000 2.368 211 V HA 0.276 4.396 4.120 -0.000 0.000 0.266 211 V C -1.997 173.782 176.094 -0.525 0.000 1.045 211 V CA -1.696 60.435 62.300 -0.282 0.000 0.899 211 V CB 0.532 32.283 31.823 -0.120 0.000 1.006 211 V HN 0.634 nan 8.190 nan 0.000 0.470 212 P HA 0.227 nan 4.420 nan 0.000 0.272 212 P C -0.449 176.758 177.300 -0.154 0.000 1.230 212 P CA -0.573 62.403 63.100 -0.206 0.000 0.788 212 P CB 0.591 32.278 31.700 -0.022 0.000 0.949 213 R N 2.071 122.520 120.500 -0.085 0.000 2.308 213 R HA 0.426 4.766 4.340 -0.000 0.000 0.305 213 R C -0.768 175.518 176.300 -0.022 0.000 1.053 213 R CA 0.203 56.273 56.100 -0.050 0.000 0.957 213 R CB 0.167 30.452 30.300 -0.025 0.000 1.022 213 R HN 0.389 nan 8.270 nan 0.000 0.461 214 D N 2.345 122.736 120.400 -0.014 0.000 2.977 214 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 214 D C -0.320 175.986 176.300 0.010 0.000 1.267 214 D CA -0.440 53.560 54.000 -0.000 0.000 0.884 214 D CB 1.347 42.143 40.800 -0.007 0.000 1.667 214 D HN 0.736 nan 8.370 nan 0.000 0.536 215 N N 1.262 119.969 118.700 0.013 0.000 2.443 215 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 215 N C 1.724 177.244 175.510 0.018 0.000 1.037 215 N CA 0.348 53.404 53.050 0.010 0.000 0.896 215 N CB 0.587 39.081 38.487 0.011 0.000 0.959 215 N HN 0.151 nan 8.380 nan 0.000 0.442 216 V N 0.682 120.624 119.914 0.046 0.000 2.759 216 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 216 V C 1.917 178.038 176.094 0.045 0.000 1.080 216 V CA 1.111 63.464 62.300 0.089 0.000 1.101 216 V CB -0.095 31.812 31.823 0.140 0.000 0.698 216 V HN 0.075 nan 8.190 nan 0.000 0.477 217 V N -0.124 119.813 119.914 0.038 0.000 2.358 217 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 217 V C 2.463 178.531 176.094 -0.044 0.000 1.047 217 V CA 2.281 64.599 62.300 0.029 0.000 1.035 217 V CB -0.651 31.207 31.823 0.059 0.000 0.658 217 V HN 0.537 nan 8.190 nan 0.000 0.452 218 Q N -0.479 119.291 119.800 -0.050 0.000 2.137 218 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 218 Q C 2.364 178.280 176.000 -0.139 0.000 0.960 218 Q CA 1.114 56.871 55.803 -0.078 0.000 0.847 218 Q CB -0.322 28.385 28.738 -0.052 0.000 0.915 218 Q HN 0.493 nan 8.270 nan 0.000 0.448 219 R N -0.020 120.383 120.500 -0.162 0.000 2.091 219 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 219 R C 2.130 178.098 176.300 -0.552 0.000 1.136 219 R CA 1.280 57.210 56.100 -0.282 0.000 0.959 219 R CB -0.419 29.755 30.300 -0.211 0.000 0.856 219 R HN 0.273 nan 8.270 nan 0.000 0.437 220 A N 1.269 123.743 122.820 -0.575 0.000 1.873 220 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 220 A C 1.908 179.301 177.584 -0.319 0.000 1.186 220 A CA 1.311 52.994 52.037 -0.590 0.000 0.616 220 A CB -0.354 18.487 19.000 -0.265 0.000 0.823 220 A HN 0.316 nan 8.150 nan 0.000 0.442 221 E N -0.057 120.017 120.200 -0.209 0.000 2.070 221 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 221 E C 1.938 178.458 176.600 -0.133 0.000 1.004 221 E CA 1.651 57.966 56.400 -0.141 0.000 0.805 221 E CB -0.566 29.072 29.700 -0.102 0.000 0.744 221 E HN 0.901 nan 8.360 nan 0.000 0.451 222 I N -1.170 119.312 120.570 -0.147 0.000 2.567 222 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 222 I C 1.795 177.838 176.117 -0.124 0.000 1.184 222 I CA 1.217 62.447 61.300 -0.116 0.000 1.451 222 I CB -0.106 37.830 38.000 -0.106 0.000 1.089 222 I HN -0.159 nan 8.210 nan 0.000 0.441 223 R N 1.199 121.594 120.500 -0.176 0.000 2.356 223 R HA 0.280 4.620 4.340 -0.000 0.000 0.234 223 R C 0.014 176.227 176.300 -0.146 0.000 0.929 223 R CA -0.154 55.847 56.100 -0.166 0.000 1.084 223 R CB 0.007 30.177 30.300 -0.218 0.000 1.105 223 R HN 0.271 nan 8.270 nan 0.000 0.515 224 R N 0.742 121.180 120.500 -0.103 0.000 3.422 224 R HA -0.188 4.152 4.340 -0.000 0.000 0.267 224 R C -0.328 175.987 176.300 0.025 0.000 1.074 224 R CA 1.183 57.261 56.100 -0.037 0.000 0.718 224 R CB -1.824 28.477 30.300 0.003 0.000 1.157 224 R HN 0.341 nan 8.270 nan 0.000 0.440 225 M N -3.438 116.138 119.600 -0.040 0.000 2.755 225 M HA 0.500 4.980 4.480 -0.000 0.000 0.273 225 M C 0.065 176.316 176.300 -0.080 0.000 1.278 225 M CA -1.026 54.280 55.300 0.010 0.000 0.819 225 M CB 1.903 34.504 32.600 0.001 0.000 1.694 225 M HN 0.016 nan 8.290 nan 0.000 0.460 226 T N -1.196 113.285 114.554 -0.122 0.000 2.874 226 T HA 0.463 4.813 4.350 -0.000 0.000 0.281 226 T C 0.953 175.582 174.700 -0.119 0.000 0.994 226 T CA -0.807 61.174 62.100 -0.199 0.000 1.015 226 T CB 1.375 70.045 68.868 -0.331 0.000 1.028 226 T HN 0.479 nan 8.240 nan 0.000 0.523 227 V N 1.134 120.999 119.914 -0.083 0.000 2.548 227 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 227 V C 2.575 178.683 176.094 0.024 0.000 1.055 227 V CA 0.877 63.223 62.300 0.076 0.000 1.065 227 V CB -0.882 31.054 31.823 0.188 0.000 0.681 227 V HN 0.773 nan 8.190 nan 0.000 0.462 228 I N 0.376 120.889 120.570 -0.095 0.000 2.335 228 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 228 I C 2.451 178.458 176.117 -0.183 0.000 1.129 228 I CA 1.950 63.173 61.300 -0.128 0.000 1.402 228 I CB -0.681 37.184 38.000 -0.225 0.000 1.069 228 I HN 0.539 nan 8.210 nan 0.000 0.424 229 E N -0.225 119.804 120.200 -0.285 0.000 2.127 229 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 229 E C 2.371 178.979 176.600 0.013 0.000 0.964 229 E CA 0.181 56.467 56.400 -0.190 0.000 0.832 229 E CB -0.150 29.365 29.700 -0.307 0.000 0.790 229 E HN 0.415 nan 8.360 nan 0.000 0.465 230 Y N 0.786 121.029 120.300 -0.095 0.000 2.181 230 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 230 Y C 0.392 176.273 175.900 -0.032 0.000 1.146 230 Y CA 1.625 59.690 58.100 -0.058 0.000 1.164 230 Y CB 0.521 38.943 38.460 -0.063 0.000 0.982 230 Y HN -0.053 nan 8.280 nan 0.000 0.515 231 D N -0.607 119.705 120.400 -0.148 0.000 2.527 231 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 231 D C -2.355 173.908 176.300 -0.062 0.000 1.285 231 D CA -1.950 51.916 54.000 -0.223 0.000 0.886 231 D CB 0.982 41.613 40.800 -0.281 0.000 1.402 231 D HN 0.034 nan 8.370 nan 0.000 0.528 232 P HA -0.066 nan 4.420 nan 0.000 0.231 232 P C 0.570 177.867 177.300 -0.005 0.000 1.158 232 P CA 0.520 63.618 63.100 -0.005 0.000 0.763 232 P CB 0.422 32.130 31.700 0.014 0.000 0.805 233 K N -0.721 119.665 120.400 -0.024 0.000 2.353 233 K HA 0.272 4.592 4.320 -0.000 0.000 0.195 233 K C 1.059 177.651 176.600 -0.013 0.000 1.031 233 K CA -0.194 56.082 56.287 -0.018 0.000 1.079 233 K CB 0.295 32.778 32.500 -0.029 0.000 0.857 233 K HN 0.032 nan 8.250 nan 0.000 0.535 234 A N 1.631 124.446 122.820 -0.008 0.000 2.425 234 A HA 0.041 4.361 4.320 -0.000 0.000 0.242 234 A C 0.889 178.478 177.584 0.008 0.000 1.077 234 A CA -0.057 51.983 52.037 0.007 0.000 0.781 234 A CB 0.406 19.426 19.000 0.034 0.000 1.020 234 A HN 0.061 nan 8.150 nan 0.000 0.494 235 K N 0.641 121.043 120.400 0.002 0.000 2.103 235 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 235 K C 1.912 178.494 176.600 -0.031 0.000 1.048 235 K CA 1.971 58.253 56.287 -0.008 0.000 0.930 235 K CB -0.103 32.395 32.500 -0.004 0.000 0.716 235 K HN 0.820 nan 8.250 nan 0.000 0.444 236 Q N 0.917 120.696 119.800 -0.036 0.000 2.170 236 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 236 Q C 1.805 177.732 176.000 -0.122 0.000 0.976 236 Q CA 1.610 57.341 55.803 -0.119 0.000 0.858 236 Q CB -0.250 28.455 28.738 -0.055 0.000 0.907 236 Q HN 0.303 nan 8.270 nan 0.000 0.433 237 A N 0.419 123.253 122.820 0.024 0.000 1.908 237 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 237 A C 1.776 179.381 177.584 0.035 0.000 1.181 237 A CA 1.846 53.940 52.037 0.095 0.000 0.627 237 A CB -0.691 18.346 19.000 0.062 0.000 0.818 237 A HN 0.424 nan 8.150 nan 0.000 0.445 238 D N -0.522 119.870 120.400 -0.014 0.000 2.264 238 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 238 D C 1.830 178.084 176.300 -0.077 0.000 0.966 238 D CA 0.673 54.657 54.000 -0.026 0.000 0.864 238 D CB -0.125 40.667 40.800 -0.013 0.000 0.933 238 D HN 0.405 nan 8.370 nan 0.000 0.499 239 E N 0.098 120.206 120.200 -0.154 0.000 2.047 239 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 239 E C 2.067 178.441 176.600 -0.376 0.000 0.987 239 E CA 0.738 56.999 56.400 -0.231 0.000 0.799 239 E CB -0.405 29.106 29.700 -0.315 0.000 0.752 239 E HN 0.437 nan 8.360 nan 0.000 0.449 240 Y N 1.052 121.260 120.300 -0.154 0.000 2.224 240 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 240 Y C 2.472 178.248 175.900 -0.206 0.000 1.146 240 Y CA 0.926 58.908 58.100 -0.197 0.000 1.182 240 Y CB -0.381 37.990 38.460 -0.147 0.000 0.983 240 Y HN -0.004 nan 8.280 nan 0.000 0.524 241 R N -0.290 120.205 120.500 -0.010 0.000 2.081 241 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 241 R C 2.513 178.759 176.300 -0.090 0.000 1.131 241 R CA 1.143 57.220 56.100 -0.038 0.000 0.960 241 R CB -0.615 29.677 30.300 -0.013 0.000 0.856 241 R HN 0.317 nan 8.270 nan 0.000 0.436 242 A N 1.412 124.145 122.820 -0.145 0.000 1.898 242 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 242 A C 2.103 179.544 177.584 -0.238 0.000 1.181 242 A CA 1.057 53.002 52.037 -0.154 0.000 0.620 242 A CB -0.446 18.485 19.000 -0.116 0.000 0.819 242 A HN 0.252 nan 8.150 nan 0.000 0.442 243 L N -0.144 120.804 121.223 -0.459 0.000 2.046 243 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 243 L C 2.560 179.315 176.870 -0.191 0.000 1.077 243 L CA 2.266 56.894 54.840 -0.355 0.000 0.747 243 L CB -0.897 40.951 42.059 -0.351 0.000 0.896 243 L HN 0.320 nan 8.230 nan 0.000 0.432 244 A N -0.088 122.629 122.820 -0.171 0.000 1.877 244 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 244 A C 2.407 179.930 177.584 -0.102 0.000 1.186 244 A CA 1.885 53.826 52.037 -0.160 0.000 0.620 244 A CB -0.560 18.357 19.000 -0.138 0.000 0.822 244 A HN 0.544 nan 8.150 nan 0.000 0.443 245 R N -0.115 120.348 120.500 -0.063 0.000 2.073 245 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 245 R C 2.187 178.494 176.300 0.011 0.000 1.134 245 R CA 1.636 57.729 56.100 -0.011 0.000 0.952 245 R CB -0.335 29.964 30.300 -0.002 0.000 0.850 245 R HN 0.511 nan 8.270 nan 0.000 0.433 246 K N 0.339 120.737 120.400 -0.002 0.000 2.097 246 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 246 K C 2.121 178.745 176.600 0.039 0.000 1.049 246 K CA 1.250 57.557 56.287 0.034 0.000 0.933 246 K CB -0.119 32.411 32.500 0.051 0.000 0.717 246 K HN 0.020 nan 8.250 nan 0.000 0.442 247 V N 1.185 121.079 119.914 -0.034 0.000 2.270 247 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 247 V C 2.350 178.516 176.094 0.120 0.000 1.043 247 V CA 1.411 63.678 62.300 -0.055 0.000 1.014 247 V CB -0.310 31.366 31.823 -0.245 0.000 0.645 247 V HN 0.054 nan 8.190 nan 0.000 0.447 248 V N 0.534 120.521 119.914 0.121 0.000 2.282 248 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 248 V C 2.031 178.252 176.094 0.211 0.000 1.057 248 V CA 2.395 64.862 62.300 0.278 0.000 1.032 248 V CB -0.668 31.283 31.823 0.214 0.000 0.645 248 V HN 0.610 nan 8.190 nan 0.000 0.447 249 D N -0.753 119.730 120.400 0.138 0.000 2.349 249 D HA 0.018 4.658 4.640 -0.000 0.000 0.215 249 D C 0.903 177.275 176.300 0.119 0.000 1.016 249 D CA -0.012 54.056 54.000 0.113 0.000 0.870 249 D CB -0.461 40.389 40.800 0.084 0.000 0.917 249 D HN 0.427 nan 8.370 nan 0.000 0.524 250 N N 1.541 120.330 118.700 0.148 0.000 2.293 250 N HA -0.120 4.620 4.740 -0.000 0.000 0.253 250 N C 0.530 176.127 175.510 0.144 0.000 1.248 250 N CA 0.690 53.839 53.050 0.165 0.000 0.845 250 N CB 0.531 39.170 38.487 0.252 0.000 1.073 250 N HN -0.086 nan 8.380 nan 0.000 0.464 251 K N 1.760 122.229 120.400 0.114 0.000 2.477 251 K HA 0.178 4.498 4.320 -0.000 0.000 0.208 251 K C -0.621 176.022 176.600 0.073 0.000 1.117 251 K CA -0.336 56.002 56.287 0.085 0.000 1.039 251 K CB 0.485 33.024 32.500 0.066 0.000 0.937 251 K HN 0.344 nan 8.250 nan 0.000 0.570 252 L N 2.590 123.864 121.223 0.085 0.000 2.302 252 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 252 L C -1.277 175.623 176.870 0.050 0.000 1.090 252 L CA -0.047 54.831 54.840 0.064 0.000 0.866 252 L CB 0.098 42.199 42.059 0.070 0.000 1.244 252 L HN -0.023 nan 8.230 nan 0.000 0.435 253 L N 6.502 127.741 121.223 0.027 0.000 2.342 253 L HA 0.656 4.996 4.340 -0.000 0.000 0.276 253 L C -0.394 176.471 176.870 -0.008 0.000 0.997 253 L CA -0.778 54.060 54.840 -0.003 0.000 0.838 253 L CB 1.629 43.690 42.059 0.003 0.000 1.224 253 L HN 0.434 nan 8.230 nan 0.000 0.416 254 V N 0.839 120.741 119.914 -0.021 0.000 3.155 254 V HA 0.597 4.717 4.120 -0.000 0.000 0.313 254 V C -0.359 175.719 176.094 -0.027 0.000 1.162 254 V CA -0.877 61.413 62.300 -0.017 0.000 1.048 254 V CB 2.587 34.404 31.823 -0.009 0.000 1.092 254 V HN 0.505 nan 8.190 nan 0.000 0.447 255 I N 4.030 124.588 120.570 -0.021 0.000 2.297 255 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 255 I C -1.989 174.112 176.117 -0.026 0.000 1.033 255 I CA -1.691 59.594 61.300 -0.025 0.000 1.253 255 I CB 1.747 39.735 38.000 -0.020 0.000 1.396 255 I HN 0.644 nan 8.210 nan 0.000 0.476 256 P HA 0.108 nan 4.420 nan 0.000 0.272 256 P C -1.093 176.187 177.300 -0.033 0.000 1.240 256 P CA -0.414 62.666 63.100 -0.033 0.000 0.791 256 P CB 0.735 32.410 31.700 -0.042 0.000 0.978 257 N N 1.107 119.789 118.700 -0.030 0.000 2.706 257 N HA 0.308 5.048 4.740 -0.000 0.000 0.240 257 N C -2.504 172.984 175.510 -0.036 0.000 1.039 257 N CA -1.437 51.595 53.050 -0.030 0.000 0.888 257 N CB 0.331 38.805 38.487 -0.021 0.000 1.128 257 N HN 0.287 nan 8.380 nan 0.000 0.512 258 P HA 0.004 nan 4.420 nan 0.000 0.267 258 P C -0.141 177.129 177.300 -0.050 0.000 1.200 258 P CA 0.045 63.109 63.100 -0.060 0.000 0.772 258 P CB 0.670 32.325 31.700 -0.074 0.000 0.855 259 I N -1.609 118.929 120.570 -0.054 0.000 3.062 259 I HA 0.604 4.774 4.170 -0.000 0.000 0.316 259 I C 0.333 176.426 176.117 -0.040 0.000 1.041 259 I CA -0.917 60.361 61.300 -0.037 0.000 1.069 259 I CB 1.448 39.432 38.000 -0.026 0.000 1.300 259 I HN 0.244 nan 8.210 nan 0.000 0.518 260 T N -0.417 114.125 114.554 -0.021 0.000 2.874 260 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 260 T C 0.667 175.368 174.700 0.002 0.000 0.994 260 T CA -0.613 61.479 62.100 -0.012 0.000 1.015 260 T CB 1.391 70.259 68.868 -0.001 0.000 1.028 260 T HN 0.762 nan 8.240 nan 0.000 0.523 261 M N 0.783 120.396 119.600 0.021 0.000 2.159 261 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 261 M C 1.368 177.697 176.300 0.048 0.000 1.063 261 M CA 1.619 56.954 55.300 0.057 0.000 1.110 261 M CB -1.219 31.434 32.600 0.089 0.000 1.374 261 M HN 0.704 nan 8.290 nan 0.000 0.411 262 D N 0.172 120.593 120.400 0.034 0.000 2.123 262 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 262 D C 1.922 178.239 176.300 0.030 0.000 0.992 262 D CA 1.584 55.602 54.000 0.030 0.000 0.833 262 D CB -0.246 40.568 40.800 0.023 0.000 0.954 262 D HN 0.568 nan 8.370 nan 0.000 0.455 263 E N -0.129 120.085 120.200 0.023 0.000 2.072 263 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 263 E C 2.060 178.676 176.600 0.027 0.000 0.985 263 E CA 0.270 56.684 56.400 0.022 0.000 0.801 263 E CB -0.079 29.628 29.700 0.012 0.000 0.750 263 E HN 0.107 nan 8.360 nan 0.000 0.452 264 L N 1.767 123.006 121.223 0.027 0.000 2.012 264 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 264 L C 1.930 178.826 176.870 0.045 0.000 1.073 264 L CA 1.900 56.760 54.840 0.032 0.000 0.748 264 L CB -0.292 41.796 42.059 0.049 0.000 0.891 264 L HN 0.039 nan 8.230 nan 0.000 0.431 265 E N -0.865 119.366 120.200 0.051 0.000 2.110 265 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 265 E C 2.018 178.650 176.600 0.053 0.000 0.988 265 E CA 1.133 57.564 56.400 0.051 0.000 0.804 265 E CB -0.036 29.692 29.700 0.047 0.000 0.745 265 E HN 0.516 nan 8.360 nan 0.000 0.458 266 E N 0.601 120.831 120.200 0.050 0.000 2.106 266 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 266 E C 2.183 178.832 176.600 0.083 0.000 0.984 266 E CA 0.527 56.961 56.400 0.056 0.000 0.806 266 E CB -0.234 29.494 29.700 0.047 0.000 0.750 266 E HN 0.176 nan 8.360 nan 0.000 0.458 267 L N 0.896 122.166 121.223 0.079 0.000 1.994 267 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 267 L C 2.318 179.281 176.870 0.155 0.000 1.071 267 L CA 1.480 56.386 54.840 0.109 0.000 0.745 267 L CB -0.615 41.463 42.059 0.032 0.000 0.892 267 L HN 0.054 nan 8.230 nan 0.000 0.431 268 L N -1.442 119.835 121.223 0.090 0.000 2.131 268 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 268 L C 2.523 179.477 176.870 0.141 0.000 1.092 268 L CA 1.508 56.408 54.840 0.100 0.000 0.759 268 L CB -0.389 41.705 42.059 0.059 0.000 0.903 268 L HN 0.358 nan 8.230 nan 0.000 0.435 269 M N -1.041 118.626 119.600 0.112 0.000 2.200 269 M HA -0.185 4.295 4.480 -0.000 0.000 0.265 269 M C 2.254 178.614 176.300 0.100 0.000 1.066 269 M CA 1.383 56.736 55.300 0.089 0.000 1.127 269 M CB -0.205 32.431 32.600 0.061 0.000 1.379 269 M HN 0.200 nan 8.290 nan 0.000 0.420 270 E N 0.088 120.373 120.200 0.141 0.000 2.153 270 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 270 E C 1.199 177.824 176.600 0.040 0.000 0.988 270 E CA 1.184 57.646 56.400 0.104 0.000 0.811 270 E CB 0.111 29.910 29.700 0.165 0.000 0.746 270 E HN 0.412 nan 8.360 nan 0.000 0.466 271 F N -0.387 119.569 119.950 0.009 0.000 2.797 271 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 271 F C 1.613 177.418 175.800 0.008 0.000 1.130 271 F CA 0.836 58.840 58.000 0.008 0.000 1.387 271 F CB 0.711 39.718 39.000 0.012 0.000 1.107 271 F HN 0.180 nan 8.300 nan 0.000 0.577 272 G N 0.097 108.963 108.800 0.110 0.000 2.148 272 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 272 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 272 G C 1.058 176.005 174.900 0.078 0.000 0.981 272 G CA 0.517 45.656 45.100 0.065 0.000 0.670 272 G HN 0.240 nan 8.290 nan 0.000 0.528 273 I N -0.402 120.233 120.570 0.108 0.000 2.852 273 I HA 0.320 4.490 4.170 -0.000 0.000 0.264 273 I C 1.517 177.669 176.117 0.059 0.000 1.179 273 I CA 0.881 62.231 61.300 0.084 0.000 1.480 273 I CB -0.351 37.705 38.000 0.093 0.000 1.111 273 I HN 0.494 nan 8.210 nan 0.000 0.441 274 M N 1.227 120.863 119.600 0.061 0.000 2.311 274 M HA 0.280 4.760 4.480 -0.000 0.000 0.325 274 M C -0.023 176.299 176.300 0.038 0.000 1.061 274 M CA -0.453 54.874 55.300 0.044 0.000 0.957 274 M CB 2.016 34.644 32.600 0.046 0.000 1.646 274 M HN 0.018 nan 8.290 nan 0.000 0.434 275 E N 3.260 123.477 120.200 0.027 0.000 2.360 275 E HA 0.229 4.579 4.350 -0.000 0.000 0.269 275 E C -1.348 175.265 176.600 0.021 0.000 1.022 275 E CA -0.466 55.947 56.400 0.022 0.000 0.887 275 E CB 0.983 30.693 29.700 0.016 0.000 0.990 275 E HN 0.599 nan 8.360 nan 0.000 0.426 276 V N 4.829 124.754 119.914 0.019 0.000 2.508 276 V HA 0.022 4.141 4.120 -0.000 0.000 0.281 276 V C 0.479 176.581 176.094 0.014 0.000 1.041 276 V CA -0.015 62.296 62.300 0.017 0.000 1.016 276 V CB 1.046 32.879 31.823 0.015 0.000 0.984 276 V HN 0.760 nan 8.190 nan 0.000 0.478 277 E N 3.502 123.710 120.200 0.014 0.000 2.344 277 E HA 0.029 4.379 4.350 -0.000 0.000 0.270 277 E C -0.525 176.081 176.600 0.009 0.000 1.021 277 E CA -0.497 55.909 56.400 0.011 0.000 0.887 277 E CB 0.635 30.341 29.700 0.012 0.000 0.997 277 E HN 0.698 nan 8.360 nan 0.000 0.429 278 D N 4.692 125.096 120.400 0.008 0.000 2.441 278 D HA 0.019 4.658 4.640 -0.000 0.000 0.221 278 D C 0.559 176.863 176.300 0.006 0.000 1.156 278 D CA 0.072 54.075 54.000 0.006 0.000 0.896 278 D CB 0.669 41.472 40.800 0.005 0.000 1.028 278 D HN 0.504 nan 8.370 nan 0.000 0.509 279 E N 1.303 121.507 120.200 0.006 0.000 2.085 279 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 279 E C 1.601 178.204 176.600 0.005 0.000 0.994 279 E CA 1.059 57.462 56.400 0.006 0.000 0.801 279 E CB 0.056 29.760 29.700 0.006 0.000 0.743 279 E HN 0.408 nan 8.360 nan 0.000 0.453 280 S N 0.622 116.325 115.700 0.004 0.000 2.462 280 S HA -0.141 4.329 4.470 -0.000 0.000 0.243 280 S C 1.676 176.278 174.600 0.003 0.000 1.003 280 S CA 0.773 58.975 58.200 0.004 0.000 0.970 280 S CB -0.029 63.173 63.200 0.003 0.000 0.762 280 S HN 0.122 nan 8.310 nan 0.000 0.510 281 I N 0.613 121.186 120.570 0.004 0.000 3.956 281 I HA 0.165 4.334 4.170 -0.000 0.000 0.333 281 I C 0.101 176.220 176.117 0.003 0.000 1.302 281 I CA -0.103 61.199 61.300 0.003 0.000 1.122 281 I CB 0.176 38.178 38.000 0.003 0.000 1.013 281 I HN -0.038 nan 8.210 nan 0.000 0.405 282 V N 1.844 121.761 119.914 0.004 0.000 2.599 282 V HA 0.249 4.369 4.120 -0.000 0.000 0.300 282 V C 1.524 177.620 176.094 0.003 0.000 1.034 282 V CA 1.135 63.437 62.300 0.004 0.000 1.115 282 V CB -0.002 31.824 31.823 0.005 0.000 0.934 282 V HN 0.700 nan 8.190 nan 0.000 0.485 283 G N 3.977 112.778 108.800 0.003 0.000 2.162 283 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 283 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 283 G C 0.175 175.077 174.900 0.002 0.000 0.976 283 G CA -0.010 45.092 45.100 0.003 0.000 0.655 283 G HN 0.553 nan 8.290 nan 0.000 0.533 284 K N 1.720 122.122 120.400 0.002 0.000 2.156 284 K HA 0.512 4.832 4.320 -0.000 0.000 0.271 284 K C 0.942 177.544 176.600 0.002 0.000 0.995 284 K CA 0.181 56.469 56.287 0.002 0.000 0.890 284 K CB 1.403 33.904 32.500 0.002 0.000 1.073 284 K HN 0.462 nan 8.250 nan 0.000 0.454 285 T N -1.593 112.962 114.554 0.002 0.000 2.813 285 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 285 T C 1.515 176.215 174.700 0.001 0.000 1.036 285 T CA -0.147 61.954 62.100 0.001 0.000 1.044 285 T CB 1.066 69.934 68.868 0.001 0.000 0.993 285 T HN 0.496 nan 8.240 nan 0.000 0.535 286 A N 0.269 123.089 122.820 0.001 0.000 1.940 286 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 286 A C 2.269 179.853 177.584 0.001 0.000 1.176 286 A CA 1.923 53.961 52.037 0.001 0.000 0.631 286 A CB -1.083 17.918 19.000 0.001 0.000 0.814 286 A HN 1.052 nan 8.150 nan 0.000 0.446 287 E N -0.099 120.101 120.200 0.001 0.000 2.150 287 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 287 E C 1.707 178.307 176.600 0.001 0.000 0.985 287 E CA 1.200 57.601 56.400 0.001 0.000 0.814 287 E CB -0.139 29.561 29.700 0.001 0.000 0.752 287 E HN 0.753 nan 8.360 nan 0.000 0.466 288 E N 0.032 120.232 120.200 0.001 0.000 2.216 288 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 288 E C 0.588 177.188 176.600 0.001 0.000 0.988 288 E CA 0.945 57.345 56.400 0.001 0.000 0.834 288 E CB 0.753 30.454 29.700 0.001 0.000 0.772 288 E HN 0.210 nan 8.360 nan 0.000 0.479 289 V N 0.000 119.915 119.914 0.001 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 289 V CA 0.000 62.301 62.300 0.001 0.000 1.235 289 V CB 0.000 31.824 31.823 0.002 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556