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 3nzw_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.994 174.900 0.156 0.000 0.946 5 G CA 0.000 45.169 45.100 0.114 0.000 0.502 6 T N -4.125 110.413 114.554 -0.026 0.000 2.696 6 T HA 0.653 5.003 4.350 -0.000 0.000 0.291 6 T C 0.995 175.552 174.700 -0.239 0.000 1.095 6 T CA 0.520 62.598 62.100 -0.036 0.000 1.026 6 T CB 1.416 70.270 68.868 -0.023 0.000 1.390 6 T HN 2.602 nan 8.240 nan 0.000 0.513 7 G N -0.577 108.129 108.800 -0.157 0.000 2.175 7 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 7 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 7 G C 0.456 175.238 174.900 -0.197 0.000 0.982 7 G CA 0.411 45.403 45.100 -0.179 0.000 0.641 7 G HN 0.794 nan 8.290 nan 0.000 0.527 8 Y N 1.576 121.806 120.300 -0.117 0.000 2.639 8 Y HA 0.063 4.613 4.550 -0.000 0.000 0.297 8 Y C 2.253 178.085 175.900 -0.115 0.000 1.151 8 Y CA 1.425 59.468 58.100 -0.094 0.000 1.335 8 Y CB 0.193 38.604 38.460 -0.082 0.000 0.994 8 Y HN 0.510 nan 8.280 nan 0.000 0.548 9 D N -1.037 119.332 120.400 -0.053 0.000 2.368 9 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 9 D C 0.996 177.294 176.300 -0.002 0.000 1.112 9 D CA 0.250 54.207 54.000 -0.072 0.000 0.834 9 D CB -0.444 40.265 40.800 -0.151 0.000 0.953 9 D HN 0.366 nan 8.370 nan 0.000 0.505 10 L N -0.711 120.509 121.223 -0.006 0.000 2.554 10 L HA 0.196 4.536 4.340 -0.000 0.000 0.225 10 L C 0.880 177.748 176.870 -0.003 0.000 1.104 10 L CA 0.073 54.917 54.840 0.008 0.000 0.866 10 L CB 0.312 42.362 42.059 -0.014 0.000 1.047 10 L HN -0.101 nan 8.230 nan 0.000 0.468 11 S N -0.518 115.174 115.700 -0.013 0.000 2.532 11 S HA 0.247 4.717 4.470 -0.000 0.000 0.299 11 S C 0.654 175.236 174.600 -0.030 0.000 1.105 11 S CA -0.695 57.494 58.200 -0.019 0.000 1.018 11 S CB 1.330 64.518 63.200 -0.020 0.000 1.021 11 S HN 0.097 nan 8.310 nan 0.000 0.483 12 N N 2.817 121.494 118.700 -0.038 0.000 2.021 12 N HA -0.149 4.591 4.740 -0.000 0.000 0.198 12 N C 1.506 176.952 175.510 -0.107 0.000 1.041 12 N CA 2.477 55.489 53.050 -0.062 0.000 0.862 12 N CB -0.427 38.030 38.487 -0.050 0.000 1.048 12 N HN 0.661 nan 8.380 nan 0.000 0.427 13 S N -0.379 115.250 115.700 -0.119 0.000 2.701 13 S HA 0.166 4.636 4.470 -0.000 0.000 0.220 13 S C 0.536 174.979 174.600 -0.262 0.000 0.954 13 S CA -0.528 57.544 58.200 -0.213 0.000 0.936 13 S CB -0.353 62.723 63.200 -0.208 0.000 0.777 13 S HN 0.041 nan 8.310 nan 0.000 0.518 14 V N 2.696 122.523 119.914 -0.143 0.000 2.530 14 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 14 V C -0.119 175.950 176.094 -0.041 0.000 1.048 14 V CA -0.512 61.759 62.300 -0.048 0.000 0.997 14 V CB -0.270 31.599 31.823 0.077 0.000 0.987 14 V HN 0.372 nan 8.190 nan 0.000 0.477 15 F N 3.394 123.394 119.950 0.084 0.000 2.410 15 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 15 F C 1.084 176.902 175.800 0.031 0.000 1.106 15 F CA -0.115 57.913 58.000 0.048 0.000 1.163 15 F CB 1.292 40.299 39.000 0.011 0.000 1.129 15 F HN 0.624 nan 8.300 nan 0.000 0.516 16 S N 3.263 119.086 115.700 0.206 0.000 2.645 16 S HA 0.328 4.798 4.470 -0.000 0.000 0.266 16 S C -2.081 172.370 174.600 -0.249 0.000 1.258 16 S CA -1.270 56.850 58.200 -0.133 0.000 0.990 16 S CB 1.007 64.361 63.200 0.256 0.000 0.967 16 S HN 0.388 nan 8.310 nan 0.000 0.556 17 P HA 0.120 nan 4.420 nan 0.000 0.247 17 P C 0.150 177.380 177.300 -0.116 0.000 1.215 17 P CA 0.946 63.878 63.100 -0.281 0.000 0.752 17 P CB -0.622 30.908 31.700 -0.283 0.000 0.927 18 G N -1.630 107.158 108.800 -0.020 0.000 2.666 18 G HA2 0.445 4.405 3.960 -0.000 0.000 0.303 18 G HA3 0.445 4.405 3.960 -0.000 0.000 0.303 18 G C 0.915 175.802 174.900 -0.022 0.000 1.412 18 G CA -0.095 44.991 45.100 -0.024 0.000 0.979 18 G HN 0.113 nan 8.290 nan 0.000 0.507 19 G N 1.705 110.501 108.800 -0.007 0.000 2.485 19 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.255 19 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.255 19 G C 1.157 176.167 174.900 0.184 0.000 0.992 19 G CA 1.928 47.036 45.100 0.013 0.000 0.643 19 G HN 1.465 nan 8.290 nan 0.000 0.565 20 K N -3.156 117.297 120.400 0.088 0.000 8.078 20 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 20 K C 0.927 177.689 176.600 0.269 0.000 1.559 20 K CA 0.839 57.211 56.287 0.143 0.000 0.961 20 K CB -1.576 30.997 32.500 0.122 0.000 0.399 20 K HN 0.567 nan 8.250 nan 0.000 0.476 21 N N 0.412 119.009 118.700 -0.171 0.000 2.339 21 N HA -0.263 4.477 4.740 -0.000 0.000 0.233 21 N C 0.819 176.287 175.510 -0.072 0.000 1.347 21 N CA 1.596 54.588 53.050 -0.097 0.000 0.817 21 N CB -0.530 37.917 38.487 -0.067 0.000 1.269 21 N HN 0.347 nan 8.380 nan 0.000 0.608 22 F N -0.026 119.804 119.950 -0.201 0.000 2.184 22 F HA -0.273 4.254 4.527 -0.000 0.000 0.301 22 F C 2.488 177.875 175.800 -0.689 0.000 1.076 22 F CA 1.350 59.100 58.000 -0.416 0.000 1.295 22 F CB -0.103 38.635 39.000 -0.438 0.000 1.026 22 F HN 0.253 nan 8.300 nan 0.000 0.494 23 Q N -0.180 119.448 119.800 -0.286 0.000 2.167 23 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 23 Q C 2.601 178.536 176.000 -0.108 0.000 0.970 23 Q CA 1.178 56.844 55.803 -0.229 0.000 0.855 23 Q CB -0.672 28.006 28.738 -0.099 0.000 0.911 23 Q HN 0.326 nan 8.270 nan 0.000 0.438 24 V N 1.159 121.012 119.914 -0.102 0.000 2.358 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 24 V C 2.068 178.155 176.094 -0.011 0.000 1.047 24 V CA 1.647 63.923 62.300 -0.040 0.000 1.035 24 V CB -0.397 31.395 31.823 -0.052 0.000 0.658 24 V HN 0.371 nan 8.190 nan 0.000 0.452 25 E N -0.749 119.410 120.200 -0.069 0.000 2.153 25 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 25 E C 2.154 178.888 176.600 0.223 0.000 0.988 25 E CA 1.342 57.748 56.400 0.011 0.000 0.811 25 E CB -0.128 29.505 29.700 -0.113 0.000 0.746 25 E HN 0.639 nan 8.360 nan 0.000 0.466 26 Y N 0.045 120.377 120.300 0.053 0.000 2.373 26 Y HA 0.036 4.586 4.550 -0.000 0.000 0.293 26 Y C 2.247 178.173 175.900 0.044 0.000 1.129 26 Y CA 0.344 58.481 58.100 0.062 0.000 1.226 26 Y CB -0.930 37.577 38.460 0.078 0.000 1.000 26 Y HN 0.021 nan 8.280 nan 0.000 0.549 27 A N -0.181 122.753 122.820 0.189 0.000 1.898 27 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 27 A C 2.511 180.161 177.584 0.110 0.000 1.181 27 A CA 1.698 53.807 52.037 0.120 0.000 0.620 27 A CB -1.083 17.968 19.000 0.085 0.000 0.819 27 A HN 0.197 nan 8.150 nan 0.000 0.442 28 V N 0.646 120.625 119.914 0.109 0.000 2.332 28 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 28 V C 2.550 178.698 176.094 0.090 0.000 1.055 28 V CA 2.230 64.586 62.300 0.094 0.000 1.038 28 V CB -0.625 31.248 31.823 0.084 0.000 0.651 28 V HN 0.435 nan 8.190 nan 0.000 0.450 29 K N 0.431 120.892 120.400 0.101 0.000 2.074 29 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 29 K C 2.273 178.909 176.600 0.060 0.000 1.048 29 K CA 1.761 58.092 56.287 0.072 0.000 0.926 29 K CB -0.935 31.599 32.500 0.056 0.000 0.713 29 K HN 0.513 nan 8.250 nan 0.000 0.444 30 A N 0.895 123.756 122.820 0.070 0.000 1.972 30 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 30 A C 2.485 180.110 177.584 0.067 0.000 1.169 30 A CA 1.497 53.571 52.037 0.061 0.000 0.635 30 A CB -0.455 18.583 19.000 0.064 0.000 0.810 30 A HN 0.079 nan 8.150 nan 0.000 0.446 31 V N 0.112 120.072 119.914 0.076 0.000 2.323 31 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 31 V C 2.220 178.356 176.094 0.070 0.000 1.041 31 V CA 2.026 64.376 62.300 0.083 0.000 1.025 31 V CB -0.889 30.988 31.823 0.089 0.000 0.656 31 V HN 0.648 nan 8.190 nan 0.000 0.451 32 E N 0.566 120.802 120.200 0.061 0.000 2.338 32 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 32 E C 1.814 178.437 176.600 0.039 0.000 1.007 32 E CA 0.839 57.268 56.400 0.048 0.000 0.849 32 E CB -0.251 29.476 29.700 0.044 0.000 0.774 32 E HN 0.571 nan 8.360 nan 0.000 0.506 33 N N 0.995 119.720 118.700 0.041 0.000 2.398 33 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 33 N C 0.359 175.892 175.510 0.039 0.000 1.122 33 N CA 0.133 53.203 53.050 0.033 0.000 0.866 33 N CB 0.391 38.896 38.487 0.031 0.000 0.970 33 N HN 0.036 nan 8.380 nan 0.000 0.462 34 G N -0.513 108.317 108.800 0.050 0.000 2.511 34 G HA2 0.267 4.227 3.960 -0.000 0.000 0.316 34 G HA3 0.267 4.227 3.960 -0.000 0.000 0.316 34 G C -0.370 174.559 174.900 0.048 0.000 1.210 34 G CA -0.263 44.872 45.100 0.058 0.000 0.969 34 G HN 0.062 nan 8.290 nan 0.000 0.492 35 T N -0.212 114.373 114.554 0.051 0.000 2.856 35 T HA 0.248 4.598 4.350 -0.000 0.000 0.329 35 T C 0.872 175.589 174.700 0.029 0.000 1.094 35 T CA 0.614 62.736 62.100 0.036 0.000 1.112 35 T CB 0.610 69.504 68.868 0.043 0.000 1.009 35 T HN 0.592 nan 8.240 nan 0.000 0.550 36 T N 1.537 116.094 114.554 0.006 0.000 2.909 36 T HA 0.549 4.899 4.350 -0.000 0.000 0.289 36 T C -0.409 174.298 174.700 0.011 0.000 1.005 36 T CA -0.610 61.493 62.100 0.005 0.000 1.084 36 T CB 0.218 69.075 68.868 -0.017 0.000 0.975 36 T HN 0.729 nan 8.240 nan 0.000 0.509 37 S N 4.162 119.877 115.700 0.025 0.000 2.556 37 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 37 S C -0.759 173.867 174.600 0.044 0.000 1.135 37 S CA -0.946 57.276 58.200 0.037 0.000 0.858 37 S CB 1.108 64.330 63.200 0.038 0.000 1.114 37 S HN 1.012 nan 8.310 nan 0.000 0.468 38 I N -1.889 118.717 120.570 0.059 0.000 3.354 38 I HA 1.022 5.192 4.170 -0.000 0.000 0.316 38 I C -0.299 175.859 176.117 0.069 0.000 1.182 38 I CA -1.273 60.054 61.300 0.044 0.000 0.942 38 I CB 1.749 39.762 38.000 0.022 0.000 1.299 38 I HN 0.971 nan 8.210 nan 0.000 0.473 39 G N 1.854 110.653 108.800 -0.001 0.000 2.753 39 G HA2 0.721 4.681 3.960 -0.000 0.000 0.297 39 G HA3 0.721 4.681 3.960 -0.000 0.000 0.297 39 G C -1.603 173.213 174.900 -0.141 0.000 1.430 39 G CA -0.588 44.453 45.100 -0.099 0.000 1.040 39 G HN 0.614 nan 8.290 nan 0.000 0.530 40 I N 1.310 121.747 120.570 -0.221 0.000 2.478 40 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 40 I C -0.091 175.926 176.117 -0.167 0.000 1.042 40 I CA -0.819 60.396 61.300 -0.143 0.000 1.067 40 I CB 2.481 40.421 38.000 -0.100 0.000 1.233 40 I HN 0.330 nan 8.210 nan 0.000 0.431 41 K N 6.393 126.724 120.400 -0.116 0.000 2.312 41 K HA 0.439 4.759 4.320 -0.000 0.000 0.287 41 K C -0.237 176.316 176.600 -0.078 0.000 1.062 41 K CA -0.438 55.785 56.287 -0.106 0.000 0.934 41 K CB 0.795 33.243 32.500 -0.087 0.000 1.027 41 K HN 0.861 nan 8.250 nan 0.000 0.478 42 C N 1.746 121.004 119.300 -0.070 0.000 2.547 42 C HA 0.343 4.803 4.460 -0.000 0.000 0.411 42 C C 1.627 176.589 174.990 -0.047 0.000 1.424 42 C CA -0.642 58.349 59.018 -0.046 0.000 1.848 42 C CB 0.173 27.901 27.740 -0.021 0.000 2.062 42 C HN 1.028 nan 8.230 nan 0.000 0.504 43 N N 0.477 119.155 118.700 -0.036 0.000 2.519 43 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 43 N C 0.237 175.722 175.510 -0.042 0.000 1.062 43 N CA 1.420 54.447 53.050 -0.038 0.000 0.910 43 N CB -0.315 38.155 38.487 -0.028 0.000 0.958 43 N HN 0.922 nan 8.380 nan 0.000 0.445 44 D N -1.765 118.610 120.400 -0.041 0.000 2.704 44 D HA 0.211 4.851 4.640 -0.000 0.000 0.291 44 D C 0.231 176.502 176.300 -0.048 0.000 1.610 44 D CA -0.289 53.684 54.000 -0.045 0.000 0.807 44 D CB 0.192 40.966 40.800 -0.043 0.000 1.233 44 D HN 0.260 nan 8.370 nan 0.000 0.445 45 G N -0.544 108.229 108.800 -0.045 0.000 2.500 45 G HA2 0.607 4.567 3.960 -0.000 0.000 0.299 45 G HA3 0.607 4.567 3.960 -0.000 0.000 0.299 45 G C -1.608 173.262 174.900 -0.051 0.000 1.242 45 G CA -0.040 45.037 45.100 -0.039 0.000 0.859 45 G HN 0.771 nan 8.290 nan 0.000 0.481 46 V N -2.972 116.901 119.914 -0.067 0.000 3.087 46 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 46 V C -0.943 174.972 176.094 -0.298 0.000 1.187 46 V CA -0.974 61.195 62.300 -0.219 0.000 0.999 46 V CB 1.328 32.975 31.823 -0.293 0.000 1.049 46 V HN 1.008 nan 8.190 nan 0.000 0.431 47 V N 2.603 122.242 119.914 -0.458 0.000 2.680 47 V HA 0.717 4.837 4.120 -0.000 0.000 0.309 47 V C -1.000 174.716 176.094 -0.630 0.000 1.052 47 V CA -0.334 61.763 62.300 -0.339 0.000 0.908 47 V CB 1.857 33.599 31.823 -0.136 0.000 1.001 47 V HN 0.817 nan 8.190 nan 0.000 0.431 48 F N 2.075 122.039 119.950 0.023 0.000 2.529 48 F HA 0.866 5.393 4.527 -0.000 0.000 0.320 48 F C 0.284 176.076 175.800 -0.013 0.000 1.118 48 F CA -0.517 57.487 58.000 0.007 0.000 0.915 48 F CB 2.173 41.185 39.000 0.020 0.000 1.161 48 F HN 0.625 nan 8.300 nan 0.000 0.445 49 A N 2.040 124.952 122.820 0.153 0.000 2.498 49 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 49 A C -1.825 175.815 177.584 0.093 0.000 1.075 49 A CA -0.907 51.191 52.037 0.101 0.000 0.714 49 A CB 2.138 21.179 19.000 0.068 0.000 1.299 49 A HN 0.774 nan 8.150 nan 0.000 0.407 50 V N 0.564 120.528 119.914 0.083 0.000 3.048 50 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 50 V C -0.784 175.349 176.094 0.065 0.000 1.214 50 V CA -0.524 61.810 62.300 0.057 0.000 0.984 50 V CB 1.912 33.756 31.823 0.034 0.000 1.054 50 V HN 1.104 nan 8.190 nan 0.000 0.430 51 E N 4.345 124.561 120.200 0.026 0.000 2.289 51 E HA 0.388 4.738 4.350 -0.000 0.000 0.278 51 E C -0.867 175.774 176.600 0.069 0.000 1.032 51 E CA -0.469 55.938 56.400 0.010 0.000 0.854 51 E CB 0.950 30.575 29.700 -0.125 0.000 1.046 51 E HN 0.591 nan 8.360 nan 0.000 0.409 52 K N 5.508 125.994 120.400 0.143 0.000 2.530 52 K HA 0.277 4.597 4.320 -0.000 0.000 0.230 52 K C -0.583 176.092 176.600 0.126 0.000 1.002 52 K CA -0.441 55.911 56.287 0.108 0.000 1.014 52 K CB 0.846 33.396 32.500 0.084 0.000 1.286 52 K HN 0.544 nan 8.250 nan 0.000 0.480 53 L N 3.938 125.229 121.223 0.114 0.000 2.601 53 L HA 0.001 4.341 4.340 -0.000 0.000 0.277 53 L C 0.479 177.403 176.870 0.091 0.000 1.219 53 L CA 0.085 55.001 54.840 0.126 0.000 0.915 53 L CB 0.088 42.211 42.059 0.106 0.000 1.160 53 L HN 0.418 nan 8.230 nan 0.000 0.494 54 I N 4.025 124.647 120.570 0.087 0.000 2.278 54 I HA -0.008 4.162 4.170 -0.000 0.000 0.300 54 I C 1.618 177.765 176.117 0.050 0.000 1.174 54 I CA 0.224 61.553 61.300 0.049 0.000 1.347 54 I CB 0.025 38.039 38.000 0.024 0.000 1.473 54 I HN 0.686 nan 8.210 nan 0.000 0.595 55 T N 3.271 117.852 114.554 0.045 0.000 2.737 55 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 55 T C 0.979 175.698 174.700 0.032 0.000 1.040 55 T CA 1.802 63.926 62.100 0.040 0.000 1.142 55 T CB 0.069 68.958 68.868 0.035 0.000 0.861 55 T HN 0.757 nan 8.240 nan 0.000 0.456 56 S N -1.553 114.162 115.700 0.025 0.000 2.611 56 S HA 0.398 4.868 4.470 -0.000 0.000 0.268 56 S C -0.011 174.597 174.600 0.013 0.000 1.156 56 S CA -0.973 57.239 58.200 0.019 0.000 0.817 56 S CB 1.244 64.454 63.200 0.017 0.000 1.122 56 S HN -0.174 nan 8.310 nan 0.000 0.466 57 K N 0.650 121.056 120.400 0.009 0.000 2.360 57 K HA 0.128 4.448 4.320 -0.000 0.000 0.201 57 K C 1.721 178.323 176.600 0.003 0.000 1.046 57 K CA 0.896 57.185 56.287 0.004 0.000 0.945 57 K CB -0.860 31.642 32.500 0.003 0.000 0.750 57 K HN 0.633 nan 8.250 nan 0.000 0.464 58 L N 0.435 121.661 121.223 0.006 0.000 2.201 58 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 58 L C 0.482 177.355 176.870 0.005 0.000 1.105 58 L CA 0.069 54.913 54.840 0.006 0.000 0.775 58 L CB -0.359 41.705 42.059 0.008 0.000 0.913 58 L HN 0.003 nan 8.230 nan 0.000 0.440 59 L N 0.730 121.957 121.223 0.007 0.000 2.562 59 L HA -0.000 4.340 4.340 -0.000 0.000 0.271 59 L C 0.118 176.988 176.870 0.001 0.000 1.167 59 L CA 0.521 55.365 54.840 0.007 0.000 0.917 59 L CB 0.394 42.459 42.059 0.011 0.000 1.187 59 L HN -0.204 nan 8.230 nan 0.000 0.482 60 V N 7.381 127.295 119.914 -0.000 0.000 2.458 60 V HA 0.040 4.160 4.120 -0.000 0.000 0.287 60 V C -1.711 174.378 176.094 -0.008 0.000 1.009 60 V CA -1.173 61.124 62.300 -0.005 0.000 1.091 60 V CB -0.059 31.761 31.823 -0.005 0.000 0.960 60 V HN 0.670 nan 8.190 nan 0.000 0.476 61 P HA 0.078 nan 4.420 nan 0.000 0.266 61 P C 0.396 177.685 177.300 -0.018 0.000 1.195 61 P CA 0.150 63.239 63.100 -0.018 0.000 0.768 61 P CB 0.306 31.992 31.700 -0.024 0.000 0.838 62 Q N 0.033 119.823 119.800 -0.017 0.000 2.305 62 Q HA -0.245 4.095 4.340 -0.000 0.000 0.203 62 Q C 0.986 176.970 176.000 -0.027 0.000 0.663 62 Q CA 1.378 57.170 55.803 -0.018 0.000 1.389 62 Q CB -1.498 27.227 28.738 -0.022 0.000 1.566 62 Q HN 0.543 nan 8.270 nan 0.000 0.755 63 K N 0.640 121.028 120.400 -0.020 0.000 2.166 63 K HA 0.123 4.443 4.320 -0.000 0.000 0.201 63 K C 0.757 177.347 176.600 -0.017 0.000 1.052 63 K CA 0.333 56.606 56.287 -0.023 0.000 0.969 63 K CB 0.141 32.631 32.500 -0.015 0.000 0.761 63 K HN 0.276 nan 8.250 nan 0.000 0.459 64 N N 2.483 121.182 118.700 -0.001 0.000 3.124 64 N HA 0.049 4.789 4.740 -0.000 0.000 0.284 64 N C -0.536 174.986 175.510 0.020 0.000 1.209 64 N CA 0.023 53.080 53.050 0.012 0.000 1.149 64 N CB 0.592 39.093 38.487 0.023 0.000 1.434 64 N HN -0.178 nan 8.380 nan 0.000 0.529 65 V N 1.728 121.645 119.914 0.004 0.000 2.673 65 V HA -0.042 4.078 4.120 -0.000 0.000 0.303 65 V C 1.463 177.592 176.094 0.059 0.000 1.046 65 V CA 0.458 62.772 62.300 0.023 0.000 1.126 65 V CB 1.010 32.799 31.823 -0.057 0.000 0.934 65 V HN 0.431 nan 8.190 nan 0.000 0.487 66 K N 3.297 123.745 120.400 0.080 0.000 2.329 66 K HA 0.357 4.677 4.320 -0.000 0.000 0.198 66 K C 0.442 177.018 176.600 -0.039 0.000 1.085 66 K CA 0.092 56.382 56.287 0.005 0.000 0.961 66 K CB 0.378 32.855 32.500 -0.037 0.000 0.971 66 K HN 0.490 nan 8.250 nan 0.000 0.502 67 I N 2.801 123.429 120.570 0.096 0.000 2.648 67 I HA -0.051 4.119 4.170 -0.000 0.000 0.284 67 I C 0.010 176.221 176.117 0.158 0.000 1.153 67 I CA 0.451 61.779 61.300 0.047 0.000 1.426 67 I CB 0.541 38.571 38.000 0.050 0.000 1.381 67 I HN 0.154 nan 8.210 nan 0.000 0.571 68 Q N 4.418 124.199 119.800 -0.030 0.000 2.377 68 Q HA 0.549 4.889 4.340 -0.000 0.000 0.271 68 Q C -1.068 174.802 176.000 -0.216 0.000 1.077 68 Q CA -0.735 55.067 55.803 -0.001 0.000 0.820 68 Q CB 3.389 32.149 28.738 0.037 0.000 1.347 68 Q HN 0.498 nan 8.270 nan 0.000 0.444 69 V N 2.221 122.029 119.914 -0.177 0.000 2.612 69 V HA 0.566 4.686 4.120 -0.000 0.000 0.301 69 V C -1.010 174.948 176.094 -0.228 0.000 1.046 69 V CA -0.416 61.667 62.300 -0.361 0.000 0.946 69 V CB 1.776 33.486 31.823 -0.189 0.000 1.003 69 V HN 0.555 nan 8.190 nan 0.000 0.459 70 V N 6.513 126.243 119.914 -0.306 0.000 2.531 70 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 70 V C 0.353 176.307 176.094 -0.234 0.000 1.034 70 V CA 0.175 62.310 62.300 -0.276 0.000 0.865 70 V CB 1.100 32.656 31.823 -0.445 0.000 0.995 70 V HN 1.202 nan 8.190 nan 0.000 0.424 71 D N 3.233 123.569 120.400 -0.107 0.000 3.639 71 D HA -0.263 4.377 4.640 -0.000 0.000 0.162 71 D C 0.903 177.223 176.300 0.033 0.000 1.054 71 D CA 2.052 56.049 54.000 -0.005 0.000 1.085 71 D CB 0.029 40.877 40.800 0.080 0.000 0.547 71 D HN 0.632 nan 8.370 nan 0.000 0.595 72 R N -0.999 119.583 120.500 0.136 0.000 2.521 72 R HA 0.101 4.441 4.340 -0.000 0.000 0.289 72 R C 1.018 177.430 176.300 0.186 0.000 0.936 72 R CA 0.562 56.735 56.100 0.121 0.000 1.089 72 R CB 0.295 30.642 30.300 0.078 0.000 1.348 72 R HN 0.435 nan 8.270 nan 0.000 0.536 73 H N -1.229 117.816 119.070 -0.040 0.000 2.674 73 H HA 0.377 4.933 4.556 -0.000 0.000 0.274 73 H C -0.054 175.262 175.328 -0.020 0.000 1.121 73 H CA -0.330 55.712 56.048 -0.008 0.000 1.132 73 H CB 0.249 30.000 29.762 -0.019 0.000 1.606 73 H HN -0.013 nan 8.280 nan 0.000 0.558 74 I N 0.952 121.282 120.570 -0.400 0.000 2.545 74 I HA 0.538 4.707 4.170 -0.000 0.000 0.292 74 I C 0.123 175.950 176.117 -0.483 0.000 1.040 74 I CA -1.131 59.885 61.300 -0.473 0.000 1.068 74 I CB 2.519 40.023 38.000 -0.825 0.000 1.251 74 I HN 0.230 nan 8.210 nan 0.000 0.424 75 G N 3.917 112.458 108.800 -0.431 0.000 2.448 75 G HA2 0.643 4.603 3.960 -0.000 0.000 0.324 75 G HA3 0.643 4.603 3.960 -0.000 0.000 0.324 75 G C -1.437 172.978 174.900 -0.809 0.000 1.203 75 G CA -0.308 44.286 45.100 -0.842 0.000 0.954 75 G HN 0.647 nan 8.290 nan 0.000 0.480 76 C N 0.800 119.732 119.300 -0.613 0.000 2.535 76 C HA 0.768 5.228 4.460 -0.000 0.000 0.319 76 C C -0.248 174.577 174.990 -0.275 0.000 1.171 76 C CA -0.680 58.165 59.018 -0.289 0.000 1.394 76 C CB 0.799 28.506 27.740 -0.055 0.000 1.990 76 C HN 0.655 nan 8.230 nan 0.000 0.466 77 V N 4.343 124.147 119.914 -0.184 0.000 2.925 77 V HA 0.909 5.029 4.120 -0.000 0.000 0.311 77 V C -1.782 174.242 176.094 -0.118 0.000 1.104 77 V CA -0.343 61.790 62.300 -0.279 0.000 0.954 77 V CB 2.290 34.042 31.823 -0.119 0.000 1.022 77 V HN 0.928 nan 8.190 nan 0.000 0.427 78 Y N 1.466 121.802 120.300 0.060 0.000 2.638 78 Y HA 0.861 5.411 4.550 -0.000 0.000 0.335 78 Y C -0.637 175.303 175.900 0.066 0.000 1.155 78 Y CA -1.303 56.837 58.100 0.067 0.000 1.046 78 Y CB 1.474 39.969 38.460 0.059 0.000 1.303 78 Y HN 0.398 nan 8.280 nan 0.000 0.460 79 S N 0.537 116.400 115.700 0.272 0.000 2.500 79 S HA 0.894 5.364 4.470 -0.000 0.000 0.301 79 S C 0.130 174.844 174.600 0.191 0.000 1.092 79 S CA -0.114 58.199 58.200 0.188 0.000 1.030 79 S CB 1.309 64.577 63.200 0.114 0.000 1.031 79 S HN 1.613 nan 8.310 nan 0.000 0.483 80 G N 1.618 110.518 108.800 0.167 0.000 2.233 80 G HA2 0.010 3.970 3.960 -0.000 0.000 0.162 80 G HA3 0.010 3.970 3.960 -0.000 0.000 0.162 80 G C -1.680 173.294 174.900 0.124 0.000 1.327 80 G CA -1.095 44.083 45.100 0.129 0.000 1.187 80 G HN 0.639 nan 8.290 nan 0.000 0.479 81 L N 2.577 123.858 121.223 0.096 0.000 2.342 81 L HA 0.247 4.587 4.340 -0.000 0.000 0.285 81 L C 1.898 178.819 176.870 0.085 0.000 1.095 81 L CA -0.961 53.924 54.840 0.076 0.000 0.843 81 L CB 0.669 42.752 42.059 0.041 0.000 1.201 81 L HN 0.418 nan 8.230 nan 0.000 0.445 82 I N 4.236 124.888 120.570 0.137 0.000 2.151 82 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 82 I C -0.091 176.086 176.117 0.101 0.000 1.080 82 I CA 1.486 62.912 61.300 0.210 0.000 1.339 82 I CB -2.046 36.083 38.000 0.215 0.000 1.039 82 I HN 0.473 nan 8.210 nan 0.000 0.409 83 P HA -0.128 nan 4.420 nan 0.000 0.216 83 P C 1.153 178.473 177.300 0.035 0.000 1.150 83 P CA 1.456 64.588 63.100 0.053 0.000 0.837 83 P CB 0.001 31.723 31.700 0.038 0.000 0.786 84 D N -1.123 119.283 120.400 0.011 0.000 2.178 84 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 84 D C 2.202 178.509 176.300 0.012 0.000 0.980 84 D CA 1.529 55.573 54.000 0.073 0.000 0.842 84 D CB -1.066 39.787 40.800 0.089 0.000 0.948 84 D HN 0.132 nan 8.370 nan 0.000 0.472 85 G N 0.480 109.058 108.800 -0.370 0.000 2.433 85 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 85 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 85 G C 1.693 176.225 174.900 -0.613 0.000 1.186 85 G CA 0.357 44.738 45.100 -1.198 0.000 0.779 85 G HN 0.196 nan 8.290 nan 0.000 0.543 86 R N -0.623 119.764 120.500 -0.187 0.000 2.083 86 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 86 R C 2.323 178.642 176.300 0.031 0.000 1.137 86 R CA 1.622 57.742 56.100 0.034 0.000 0.951 86 R CB -0.619 29.741 30.300 0.100 0.000 0.851 86 R HN 0.583 nan 8.270 nan 0.000 0.434 87 H N 0.690 119.762 119.070 0.003 0.000 2.319 87 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 87 H C 1.892 177.256 175.328 0.061 0.000 1.097 87 H CA 1.959 58.057 56.048 0.084 0.000 1.285 87 H CB -0.189 29.685 29.762 0.187 0.000 1.368 87 H HN 0.091 nan 8.280 nan 0.000 0.495 88 L N -0.168 121.068 121.223 0.022 0.000 2.131 88 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 88 L C 2.197 178.911 176.870 -0.259 0.000 1.092 88 L CA 1.161 55.863 54.840 -0.231 0.000 0.759 88 L CB -0.489 41.300 42.059 -0.450 0.000 0.903 88 L HN 0.272 nan 8.230 nan 0.000 0.435 89 V N -0.219 119.601 119.914 -0.156 0.000 2.453 89 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 89 V C 2.177 178.203 176.094 -0.114 0.000 1.048 89 V CA 1.941 64.186 62.300 -0.092 0.000 1.049 89 V CB -0.832 31.001 31.823 0.017 0.000 0.672 89 V HN 0.542 nan 8.190 nan 0.000 0.457 90 N N 0.136 118.758 118.700 -0.130 0.000 2.104 90 N HA -0.263 4.477 4.740 -0.000 0.000 0.190 90 N C 2.030 177.414 175.510 -0.209 0.000 1.024 90 N CA 1.418 54.385 53.050 -0.139 0.000 0.853 90 N CB -0.170 38.236 38.487 -0.136 0.000 1.008 90 N HN 0.263 nan 8.380 nan 0.000 0.424 91 R N 1.062 121.355 120.500 -0.344 0.000 2.073 91 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 91 R C 2.169 178.259 176.300 -0.350 0.000 1.134 91 R CA 1.726 57.538 56.100 -0.480 0.000 0.952 91 R CB -1.039 28.712 30.300 -0.915 0.000 0.850 91 R HN 0.222 nan 8.270 nan 0.000 0.433 92 G N 0.083 108.715 108.800 -0.279 0.000 2.442 92 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 92 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 92 G C 1.445 176.386 174.900 0.068 0.000 1.141 92 G CA 0.900 45.952 45.100 -0.081 0.000 0.763 92 G HN 0.355 nan 8.290 nan 0.000 0.554 93 R N 0.322 120.807 120.500 -0.026 0.000 2.075 93 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 93 R C 2.584 178.869 176.300 -0.026 0.000 1.126 93 R CA 1.453 57.536 56.100 -0.028 0.000 0.963 93 R CB -0.278 29.994 30.300 -0.046 0.000 0.858 93 R HN 0.466 nan 8.270 nan 0.000 0.435 94 E N 0.245 120.406 120.200 -0.064 0.000 2.110 94 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 94 E C 1.862 178.442 176.600 -0.033 0.000 0.988 94 E CA 1.021 57.386 56.400 -0.058 0.000 0.804 94 E CB 0.035 29.678 29.700 -0.095 0.000 0.745 94 E HN 0.236 nan 8.360 nan 0.000 0.458 95 E N 0.792 120.963 120.200 -0.050 0.000 2.072 95 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 95 E C 1.854 178.512 176.600 0.097 0.000 0.985 95 E CA 1.257 57.650 56.400 -0.011 0.000 0.801 95 E CB -0.109 29.531 29.700 -0.101 0.000 0.750 95 E HN 0.250 nan 8.360 nan 0.000 0.452 96 A N 0.549 123.439 122.820 0.116 0.000 1.897 96 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 96 A C 2.396 180.064 177.584 0.140 0.000 1.181 96 A CA 1.695 53.816 52.037 0.140 0.000 0.620 96 A CB -0.913 18.119 19.000 0.053 0.000 0.821 96 A HN 0.344 nan 8.150 nan 0.000 0.443 97 A N -0.284 122.581 122.820 0.074 0.000 1.908 97 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 97 A C 2.518 180.133 177.584 0.053 0.000 1.181 97 A CA 2.381 54.449 52.037 0.052 0.000 0.627 97 A CB -0.987 18.023 19.000 0.016 0.000 0.818 97 A HN 0.730 nan 8.150 nan 0.000 0.445 98 S N -1.535 114.197 115.700 0.054 0.000 2.368 98 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 98 S C 1.827 176.441 174.600 0.023 0.000 1.030 98 S CA 1.627 59.838 58.200 0.020 0.000 0.999 98 S CB -0.551 62.661 63.200 0.020 0.000 0.844 98 S HN 0.575 nan 8.310 nan 0.000 0.459 99 F N 2.288 122.240 119.950 0.004 0.000 2.134 99 F HA 0.062 4.589 4.527 0.000 0.000 0.299 99 F C 2.330 178.164 175.800 0.056 0.000 1.097 99 F CA 2.014 60.060 58.000 0.078 0.000 1.264 99 F CB -0.451 38.654 39.000 0.175 0.000 1.001 99 F HN 0.213 nan 8.300 nan 0.000 0.479 100 K N 0.688 121.257 120.400 0.282 0.000 2.057 100 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 100 K C 2.354 178.946 176.600 -0.013 0.000 1.050 100 K CA 1.630 58.015 56.287 0.163 0.000 0.935 100 K CB -0.313 32.269 32.500 0.138 0.000 0.715 100 K HN 0.262 nan 8.250 nan 0.000 0.439 101 K N 0.451 120.820 120.400 -0.052 0.000 2.063 101 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 101 K C 2.099 178.584 176.600 -0.191 0.000 1.048 101 K CA 1.450 57.678 56.287 -0.098 0.000 0.928 101 K CB -0.079 32.370 32.500 -0.085 0.000 0.713 101 K HN 0.169 nan 8.250 nan 0.000 0.442 102 L N -0.268 120.736 121.223 -0.366 0.000 2.202 102 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 102 L C 1.228 177.740 176.870 -0.597 0.000 1.083 102 L CA 1.348 55.846 54.840 -0.569 0.000 0.790 102 L CB -0.076 41.443 42.059 -0.900 0.000 0.942 102 L HN 0.153 nan 8.230 nan 0.000 0.452 103 Y N -0.934 119.185 120.300 -0.301 0.000 2.458 103 Y HA 0.210 4.760 4.550 -0.000 0.000 0.256 103 Y C 1.812 177.628 175.900 -0.141 0.000 1.159 103 Y CA 0.035 57.958 58.100 -0.296 0.000 1.261 103 Y CB 0.009 38.103 38.460 -0.609 0.000 1.119 103 Y HN 0.161 nan 8.280 nan 0.000 0.524 104 K N -0.247 120.154 120.400 0.003 0.000 4.998 104 K HA -0.261 4.059 4.320 -0.000 0.000 0.444 104 K C 0.534 177.178 176.600 0.073 0.000 0.393 104 K CA 1.974 58.278 56.287 0.028 0.000 1.908 104 K CB -1.764 30.750 32.500 0.023 0.000 0.757 104 K HN 0.299 nan 8.250 nan 0.000 0.588 105 T N 3.070 117.698 114.554 0.124 0.000 2.901 105 T HA 0.382 4.732 4.350 -0.000 0.000 0.301 105 T C -2.571 172.266 174.700 0.229 0.000 1.012 105 T CA -1.548 60.639 62.100 0.145 0.000 1.135 105 T CB 0.737 69.701 68.868 0.160 0.000 0.936 105 T HN 0.241 nan 8.240 nan 0.000 0.539 106 P HA 0.130 nan 4.420 nan 0.000 0.269 106 P C 0.246 177.574 177.300 0.046 0.000 1.209 106 P CA -0.352 62.751 63.100 0.004 0.000 0.776 106 P CB 0.373 31.880 31.700 -0.321 0.000 0.876 107 I N 4.115 124.696 120.570 0.018 0.000 2.741 107 I HA 0.021 4.191 4.170 -0.000 0.000 0.288 107 I C -2.050 173.966 176.117 -0.168 0.000 1.192 107 I CA -1.846 59.199 61.300 -0.425 0.000 1.426 107 I CB 0.348 38.065 38.000 -0.472 0.000 1.367 107 I HN 0.217 nan 8.210 nan 0.000 0.563 108 P HA 0.012 nan 4.420 nan 0.000 0.268 108 P C 0.779 178.005 177.300 -0.123 0.000 1.205 108 P CA -0.316 62.712 63.100 -0.120 0.000 0.771 108 P CB 0.491 32.114 31.700 -0.127 0.000 0.858 109 I N 4.304 124.803 120.570 -0.119 0.000 2.151 109 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 109 I C -0.793 175.275 176.117 -0.082 0.000 1.080 109 I CA 2.004 63.274 61.300 -0.049 0.000 1.339 109 I CB -3.020 34.980 38.000 -0.000 0.000 1.039 109 I HN 0.363 nan 8.210 nan 0.000 0.409 110 P HA -0.118 nan 4.420 nan 0.000 0.214 110 P C 1.852 179.049 177.300 -0.173 0.000 1.163 110 P CA 2.248 65.284 63.100 -0.105 0.000 0.883 110 P CB -0.048 31.668 31.700 0.025 0.000 0.788 111 A N -1.020 121.717 122.820 -0.138 0.000 1.917 111 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 111 A C 2.164 179.634 177.584 -0.191 0.000 1.182 111 A CA 1.773 53.718 52.037 -0.153 0.000 0.633 111 A CB -1.941 16.911 19.000 -0.246 0.000 0.819 111 A HN 0.173 nan 8.150 nan 0.000 0.448 112 F N 0.928 120.675 119.950 -0.338 0.000 2.171 112 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 112 F C 2.487 178.028 175.800 -0.432 0.000 1.090 112 F CA 1.019 58.808 58.000 -0.351 0.000 1.293 112 F CB -0.488 38.322 39.000 -0.317 0.000 1.013 112 F HN 0.253 nan 8.300 nan 0.000 0.486 113 A N -0.228 122.285 122.820 -0.512 0.000 1.908 113 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 113 A C 1.961 178.982 177.584 -0.939 0.000 1.181 113 A CA 2.126 53.672 52.037 -0.819 0.000 0.627 113 A CB -1.242 16.946 19.000 -1.353 0.000 0.818 113 A HN 0.464 nan 8.150 nan 0.000 0.445 114 D N -1.067 118.982 120.400 -0.584 0.000 2.178 114 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 114 D C 2.161 178.318 176.300 -0.239 0.000 0.974 114 D CA 0.776 54.633 54.000 -0.239 0.000 0.841 114 D CB -0.030 40.754 40.800 -0.028 0.000 0.953 114 D HN 0.165 nan 8.370 nan 0.000 0.478 115 R N -0.072 120.212 120.500 -0.361 0.000 2.081 115 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 115 R C 2.425 178.492 176.300 -0.389 0.000 1.131 115 R CA 0.570 56.475 56.100 -0.324 0.000 0.960 115 R CB -0.887 29.188 30.300 -0.375 0.000 0.856 115 R HN 0.357 nan 8.270 nan 0.000 0.436 116 L N -0.643 120.187 121.223 -0.655 0.000 2.109 116 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 116 L C 2.484 179.179 176.870 -0.291 0.000 1.086 116 L CA 1.213 55.702 54.840 -0.585 0.000 0.760 116 L CB -0.885 40.623 42.059 -0.919 0.000 0.910 116 L HN 0.281 nan 8.230 nan 0.000 0.437 117 G N -0.538 108.115 108.800 -0.245 0.000 2.480 117 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 117 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 117 G C 1.471 176.406 174.900 0.058 0.000 1.200 117 G CA 0.319 45.447 45.100 0.046 0.000 0.782 117 G HN 0.267 nan 8.290 nan 0.000 0.554 118 Q N -0.512 119.316 119.800 0.047 0.000 2.096 118 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 118 Q C 2.253 178.334 176.000 0.135 0.000 0.982 118 Q CA 1.327 57.175 55.803 0.075 0.000 0.850 118 Q CB -0.608 28.169 28.738 0.065 0.000 0.901 118 Q HN 0.646 nan 8.270 nan 0.000 0.422 119 Y N 1.203 121.494 120.300 -0.015 0.000 2.181 119 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 119 Y C 2.260 178.272 175.900 0.186 0.000 1.146 119 Y CA 1.032 59.174 58.100 0.069 0.000 1.164 119 Y CB -0.163 38.266 38.460 -0.051 0.000 0.982 119 Y HN -0.153 nan 8.280 nan 0.000 0.515 120 V N 0.512 120.466 119.914 0.067 0.000 2.358 120 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 120 V C 2.444 178.615 176.094 0.129 0.000 1.047 120 V CA 2.127 64.444 62.300 0.030 0.000 1.035 120 V CB -0.656 31.108 31.823 -0.097 0.000 0.658 120 V HN 0.410 nan 8.190 nan 0.000 0.452 121 Q N 0.331 120.178 119.800 0.078 0.000 2.170 121 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 121 Q C 2.239 178.256 176.000 0.028 0.000 0.976 121 Q CA 1.975 57.803 55.803 0.041 0.000 0.858 121 Q CB -0.252 28.496 28.738 0.017 0.000 0.907 121 Q HN 0.612 nan 8.270 nan 0.000 0.433 122 A N -0.025 122.838 122.820 0.071 0.000 1.972 122 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 122 A C 1.237 178.813 177.584 -0.015 0.000 1.169 122 A CA 1.529 53.585 52.037 0.032 0.000 0.635 122 A CB -0.769 18.283 19.000 0.087 0.000 0.810 122 A HN 0.471 nan 8.150 nan 0.000 0.446 123 H N -0.297 118.754 119.070 -0.033 0.000 2.572 123 H HA 0.127 4.683 4.556 -0.000 0.000 0.278 123 H C 1.363 176.655 175.328 -0.061 0.000 1.050 123 H CA 1.237 57.262 56.048 -0.038 0.000 1.168 123 H CB -0.067 29.657 29.762 -0.063 0.000 1.316 123 H HN 0.600 nan 8.280 nan 0.000 0.610 124 T N -3.408 111.128 114.554 -0.031 0.000 3.145 124 T HA 0.195 4.545 4.350 -0.000 0.000 0.281 124 T C 1.165 175.724 174.700 -0.235 0.000 1.003 124 T CA -0.170 61.869 62.100 -0.103 0.000 0.901 124 T CB -0.158 68.660 68.868 -0.083 0.000 1.112 124 T HN 0.224 nan 8.240 nan 0.000 0.535 125 L N -0.323 120.674 121.223 -0.376 0.000 2.590 125 L HA 0.457 4.797 4.340 -0.000 0.000 0.227 125 L C -0.439 175.934 176.870 -0.829 0.000 1.099 125 L CA -0.058 54.365 54.840 -0.695 0.000 0.872 125 L CB 0.211 41.649 42.059 -1.035 0.000 1.088 125 L HN 0.295 nan 8.230 nan 0.000 0.479 126 Y N -1.602 118.629 120.300 -0.116 0.000 2.553 126 Y HA 0.182 4.732 4.550 -0.000 0.000 0.347 126 Y C 0.723 176.563 175.900 -0.101 0.000 1.019 126 Y CA -1.391 56.646 58.100 -0.105 0.000 1.032 126 Y CB 0.723 39.114 38.460 -0.115 0.000 1.284 126 Y HN -0.047 nan 8.280 nan 0.000 0.466 127 N N -1.128 117.620 118.700 0.080 0.000 2.398 127 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 127 N C 0.493 176.007 175.510 0.006 0.000 1.122 127 N CA 0.574 53.634 53.050 0.016 0.000 0.866 127 N CB 0.167 38.654 38.487 0.001 0.000 0.970 127 N HN 0.511 nan 8.380 nan 0.000 0.462 128 S N -0.295 115.414 115.700 0.015 0.000 2.548 128 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 128 S C 0.720 175.286 174.600 -0.058 0.000 0.976 128 S CA -0.131 58.047 58.200 -0.037 0.000 0.908 128 S CB -0.295 62.858 63.200 -0.078 0.000 0.781 128 S HN 0.280 nan 8.310 nan 0.000 0.519 129 V N -1.253 118.635 119.914 -0.043 0.000 3.102 129 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 129 V C -0.572 175.489 176.094 -0.055 0.000 1.135 129 V CA -1.548 60.709 62.300 -0.072 0.000 1.022 129 V CB 1.799 33.543 31.823 -0.132 0.000 1.056 129 V HN 0.322 nan 8.190 nan 0.000 0.436 130 R N 1.641 122.094 120.500 -0.079 0.000 2.604 130 R HA 0.702 5.042 4.340 -0.000 0.000 0.287 130 R C -2.762 173.472 176.300 -0.109 0.000 0.970 130 R CA -1.791 54.258 56.100 -0.084 0.000 0.946 130 R CB 2.066 32.304 30.300 -0.103 0.000 1.127 130 R HN 0.627 nan 8.270 nan 0.000 0.473 131 P HA 0.094 nan 4.420 nan 0.000 0.274 131 P C -0.967 176.260 177.300 -0.122 0.000 1.256 131 P CA -0.170 62.910 63.100 -0.034 0.000 0.795 131 P CB 0.347 32.058 31.700 0.018 0.000 1.038 132 F N -0.089 119.821 119.950 -0.067 0.000 2.484 132 F HA 0.298 4.825 4.527 -0.000 0.000 0.360 132 F C 1.779 177.555 175.800 -0.040 0.000 1.101 132 F CA 0.581 58.526 58.000 -0.091 0.000 1.251 132 F CB 0.141 39.069 39.000 -0.119 0.000 1.132 132 F HN 0.285 nan 8.300 nan 0.000 0.570 133 G N 2.971 111.841 108.800 0.117 0.000 3.639 133 G HA2 0.439 4.399 3.960 -0.000 0.000 0.279 133 G HA3 0.439 4.399 3.960 -0.000 0.000 0.279 133 G C -0.876 174.088 174.900 0.107 0.000 1.312 133 G CA -0.009 45.145 45.100 0.091 0.000 1.355 133 G HN 0.574 nan 8.290 nan 0.000 0.595 134 V N -4.035 115.956 119.914 0.128 0.000 3.048 134 V HA 0.784 4.904 4.120 -0.000 0.000 0.303 134 V C -0.593 175.567 176.094 0.110 0.000 1.214 134 V CA -1.067 61.299 62.300 0.111 0.000 0.984 134 V CB 1.686 33.538 31.823 0.050 0.000 1.054 134 V HN -0.020 nan 8.190 nan 0.000 0.430 135 S N 1.500 117.279 115.700 0.133 0.000 2.451 135 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 135 S C -0.147 174.559 174.600 0.176 0.000 1.116 135 S CA -0.412 57.865 58.200 0.128 0.000 1.093 135 S CB 1.638 64.904 63.200 0.109 0.000 1.017 135 S HN 0.978 nan 8.310 nan 0.000 0.482 136 T N 3.430 118.101 114.554 0.195 0.000 2.807 136 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 136 T C -0.342 174.551 174.700 0.322 0.000 0.993 136 T CA -0.377 61.896 62.100 0.290 0.000 0.970 136 T CB 0.562 69.592 68.868 0.270 0.000 0.950 136 T HN 0.423 nan 8.240 nan 0.000 0.441 137 I N 5.031 125.761 120.570 0.267 0.000 2.354 137 I HA 0.656 4.826 4.170 -0.000 0.000 0.292 137 I C -0.666 175.623 176.117 0.285 0.000 0.989 137 I CA -0.829 60.582 61.300 0.186 0.000 1.188 137 I CB 0.893 38.987 38.000 0.157 0.000 1.342 137 I HN 0.667 nan 8.210 nan 0.000 0.457 138 F N 3.634 123.729 119.950 0.242 0.000 2.741 138 F HA 0.958 5.485 4.527 -0.000 0.000 0.313 138 F C -0.298 175.745 175.800 0.406 0.000 1.153 138 F CA -0.681 57.393 58.000 0.122 0.000 0.931 138 F CB 1.401 40.439 39.000 0.064 0.000 1.335 138 F HN 0.628 nan 8.300 nan 0.000 0.460 139 G N -0.772 108.342 108.800 0.522 0.000 2.327 139 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 139 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 139 G C -1.001 174.135 174.900 0.392 0.000 1.290 139 G CA 0.137 45.532 45.100 0.493 0.000 0.857 139 G HN 2.197 nan 8.290 nan 0.000 0.520 140 G N -2.357 106.623 108.800 0.300 0.000 2.335 140 G HA2 0.616 4.576 3.960 -0.000 0.000 0.291 140 G HA3 0.616 4.576 3.960 -0.000 0.000 0.291 140 G C -1.749 173.285 174.900 0.223 0.000 1.261 140 G CA 0.389 45.610 45.100 0.202 0.000 0.871 140 G HN 1.523 nan 8.290 nan 0.000 0.491 141 V N 1.600 121.634 119.914 0.201 0.000 2.667 141 V HA 0.755 4.875 4.120 -0.000 0.000 0.308 141 V C -0.441 175.808 176.094 0.258 0.000 1.048 141 V CA 0.022 62.447 62.300 0.208 0.000 0.928 141 V CB 1.576 33.465 31.823 0.111 0.000 1.004 141 V HN 1.171 nan 8.190 nan 0.000 0.444 142 D N 1.562 122.107 120.400 0.243 0.000 2.812 142 D HA 0.210 4.850 4.640 -0.000 0.000 0.318 142 D C 0.785 177.168 176.300 0.138 0.000 1.234 142 D CA -0.812 53.299 54.000 0.185 0.000 0.989 142 D CB 0.873 41.773 40.800 0.166 0.000 1.442 142 D HN 0.228 nan 8.370 nan 0.000 0.537 143 K N -0.704 119.754 120.400 0.096 0.000 2.207 143 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 143 K C -0.306 176.348 176.600 0.090 0.000 1.046 143 K CA 1.978 58.310 56.287 0.076 0.000 0.929 143 K CB -0.591 31.948 32.500 0.065 0.000 0.720 143 K HN 0.590 nan 8.250 nan 0.000 0.463 144 N N -1.035 117.750 118.700 0.143 0.000 2.672 144 N HA 0.305 5.045 4.740 -0.000 0.000 0.295 144 N C -0.219 175.364 175.510 0.122 0.000 1.924 144 N CA 0.091 53.216 53.050 0.125 0.000 0.851 144 N CB 1.157 39.714 38.487 0.117 0.000 1.281 144 N HN 0.290 nan 8.380 nan 0.000 0.494 145 G N -0.558 108.295 108.800 0.089 0.000 2.422 145 G HA2 0.412 4.372 3.960 -0.000 0.000 0.607 145 G HA3 0.412 4.372 3.960 -0.000 0.000 0.607 145 G C -1.412 173.461 174.900 -0.045 0.000 1.270 145 G CA -0.524 44.556 45.100 -0.033 0.000 0.992 145 G HN 0.710 nan 8.290 nan 0.000 0.499 146 A N -0.367 122.334 122.820 -0.199 0.000 2.306 146 A HA 0.931 5.251 4.320 -0.000 0.000 0.330 146 A C -0.470 176.899 177.584 -0.359 0.000 1.146 146 A CA -0.125 51.851 52.037 -0.102 0.000 0.827 146 A CB 1.141 20.099 19.000 -0.070 0.000 1.178 146 A HN 1.468 nan 8.150 nan 0.000 0.490 147 H N -0.350 118.752 119.070 0.053 0.000 2.856 147 H HA 0.584 5.140 4.556 -0.000 0.000 0.355 147 H C -1.279 174.045 175.328 -0.008 0.000 1.079 147 H CA -0.440 55.620 56.048 0.020 0.000 1.240 147 H CB 1.533 31.407 29.762 0.186 0.000 1.701 147 H HN 0.581 nan 8.280 nan 0.000 0.527 148 L N 3.038 124.208 121.223 -0.088 0.000 2.346 148 L HA 0.597 4.937 4.340 -0.000 0.000 0.276 148 L C -1.703 174.958 176.870 -0.348 0.000 1.006 148 L CA -0.477 54.303 54.840 -0.100 0.000 0.817 148 L CB 0.802 42.813 42.059 -0.079 0.000 1.272 148 L HN 0.632 nan 8.230 nan 0.000 0.421 149 Y N 4.051 124.197 120.300 -0.257 0.000 2.588 149 Y HA 0.703 5.253 4.550 -0.000 0.000 0.343 149 Y C -0.491 175.122 175.900 -0.478 0.000 1.065 149 Y CA -0.679 57.190 58.100 -0.385 0.000 1.038 149 Y CB 2.303 40.189 38.460 -0.958 0.000 1.297 149 Y HN 0.583 nan 8.280 nan 0.000 0.467 150 M N 3.418 123.013 119.600 -0.008 0.000 2.267 150 M HA 0.567 5.047 4.480 -0.000 0.000 0.289 150 M C -2.422 174.018 176.300 0.233 0.000 1.043 150 M CA -0.926 54.354 55.300 -0.034 0.000 0.928 150 M CB 1.528 33.895 32.600 -0.388 0.000 1.613 150 M HN 0.620 nan 8.290 nan 0.000 0.450 151 L N 4.855 126.241 121.223 0.271 0.000 2.325 151 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 151 L C -0.779 176.189 176.870 0.164 0.000 1.004 151 L CA 0.043 55.046 54.840 0.272 0.000 0.823 151 L CB 1.373 43.600 42.059 0.280 0.000 1.236 151 L HN 0.628 nan 8.230 nan 0.000 0.415 152 E N 5.146 125.429 120.200 0.137 0.000 2.314 152 E HA 0.351 4.701 4.350 -0.000 0.000 0.262 152 E C -2.024 174.627 176.600 0.084 0.000 1.093 152 E CA -2.313 54.150 56.400 0.105 0.000 0.908 152 E CB 0.431 30.192 29.700 0.102 0.000 1.091 152 E HN 0.417 nan 8.360 nan 0.000 0.425 153 P HA -0.133 nan 4.420 nan 0.000 0.223 153 P C 1.101 178.450 177.300 0.082 0.000 1.144 153 P CA 1.391 64.553 63.100 0.103 0.000 0.783 153 P CB 0.213 31.974 31.700 0.102 0.000 0.771 154 S N -2.194 113.538 115.700 0.053 0.000 2.527 154 S HA 0.182 4.652 4.470 -0.000 0.000 0.222 154 S C 1.726 176.337 174.600 0.019 0.000 0.985 154 S CA 0.731 58.946 58.200 0.025 0.000 0.921 154 S CB -1.026 62.181 63.200 0.011 0.000 0.772 154 S HN 0.265 nan 8.310 nan 0.000 0.529 155 G N 0.543 109.363 108.800 0.033 0.000 2.176 155 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 155 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 155 G C 0.115 175.019 174.900 0.006 0.000 0.986 155 G CA 0.157 45.277 45.100 0.033 0.000 0.643 155 G HN 0.882 nan 8.290 nan 0.000 0.522 156 S N 0.458 116.131 115.700 -0.045 0.000 2.548 156 S HA 0.684 5.154 4.470 -0.000 0.000 0.277 156 S C -0.173 174.345 174.600 -0.137 0.000 1.315 156 S CA 0.446 58.522 58.200 -0.206 0.000 1.050 156 S CB 0.370 63.493 63.200 -0.129 0.000 0.918 156 S HN 1.640 nan 8.310 nan 0.000 0.497 157 Y N 1.442 121.486 120.300 -0.426 0.000 2.592 157 Y HA 0.787 5.337 4.550 -0.000 0.000 0.334 157 Y C -1.816 173.832 175.900 -0.420 0.000 1.136 157 Y CA -1.873 56.109 58.100 -0.197 0.000 1.042 157 Y CB 0.284 38.764 38.460 0.034 0.000 1.325 157 Y HN 0.683 nan 8.280 nan 0.000 0.457 158 W N 0.515 122.184 121.300 0.615 0.000 3.075 158 W HA 0.690 5.350 4.660 -0.000 0.000 0.334 158 W C -0.132 176.609 176.519 0.371 0.000 1.243 158 W CA -1.405 56.158 57.345 0.363 0.000 1.170 158 W CB 2.071 31.510 29.460 -0.034 0.000 1.452 158 W HN 0.953 nan 8.180 nan 0.000 0.572 159 G N 0.620 109.595 108.800 0.292 0.000 2.415 159 G HA2 0.510 4.470 3.960 -0.000 0.000 0.269 159 G HA3 0.510 4.470 3.960 -0.000 0.000 0.269 159 G C -1.865 172.970 174.900 -0.107 0.000 1.209 159 G CA 0.046 45.015 45.100 -0.219 0.000 0.835 159 G HN 0.339 nan 8.290 nan 0.000 0.534 160 Y N -0.219 119.965 120.300 -0.194 0.000 2.570 160 Y HA 0.403 4.953 4.550 -0.000 0.000 0.345 160 Y C 1.313 177.146 175.900 -0.111 0.000 1.014 160 Y CA -1.013 57.030 58.100 -0.094 0.000 1.063 160 Y CB 2.685 41.118 38.460 -0.046 0.000 1.272 160 Y HN 0.509 nan 8.280 nan 0.000 0.477 161 K N 0.713 121.163 120.400 0.084 0.000 2.166 161 K HA 0.324 4.644 4.320 -0.000 0.000 0.201 161 K C 0.366 176.984 176.600 0.030 0.000 1.052 161 K CA 0.723 57.019 56.287 0.015 0.000 0.969 161 K CB 0.444 32.941 32.500 -0.006 0.000 0.761 161 K HN 0.790 nan 8.250 nan 0.000 0.459 162 G N -0.280 108.577 108.800 0.094 0.000 2.720 162 G HA2 0.668 4.628 3.960 -0.000 0.000 0.295 162 G HA3 0.668 4.628 3.960 -0.000 0.000 0.295 162 G C -1.937 173.010 174.900 0.078 0.000 1.437 162 G CA -0.435 44.694 45.100 0.048 0.000 0.886 162 G HN 0.134 nan 8.290 nan 0.000 0.509 163 A N -0.669 122.133 122.820 -0.030 0.000 2.594 163 A HA 1.071 5.391 4.320 -0.000 0.000 0.295 163 A C -0.525 177.010 177.584 -0.080 0.000 1.071 163 A CA 0.074 52.029 52.037 -0.138 0.000 0.685 163 A CB 1.556 20.289 19.000 -0.446 0.000 1.285 163 A HN 2.511 nan 8.150 nan 0.000 0.405 164 A N 0.080 122.859 122.820 -0.068 0.000 2.606 164 A HA 0.989 5.309 4.320 -0.000 0.000 0.293 164 A C -0.493 177.086 177.584 -0.009 0.000 1.082 164 A CA 0.033 52.059 52.037 -0.019 0.000 0.685 164 A CB 1.610 20.613 19.000 0.005 0.000 1.284 164 A HN 2.108 nan 8.150 nan 0.000 0.408 165 T N -0.975 113.588 114.554 0.015 0.000 2.802 165 T HA 0.755 5.105 4.350 -0.000 0.000 0.311 165 T C -0.126 174.598 174.700 0.039 0.000 1.405 165 T CA 1.100 63.220 62.100 0.033 0.000 1.016 165 T CB 1.168 70.063 68.868 0.046 0.000 1.352 165 T HN 2.902 nan 8.240 nan 0.000 0.498 166 G N 2.259 111.086 108.800 0.045 0.000 2.498 166 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.651 166 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.651 166 G C 0.288 175.204 174.900 0.026 0.000 1.284 166 G CA 0.488 45.612 45.100 0.041 0.000 0.950 166 G HN 0.982 nan 8.290 nan 0.000 0.511 167 K N -0.313 120.097 120.400 0.017 0.000 2.052 167 K HA -0.061 4.259 4.320 -0.000 0.000 0.215 167 K C 2.240 178.836 176.600 -0.007 0.000 1.053 167 K CA 2.956 59.244 56.287 0.002 0.000 0.934 167 K CB -0.748 31.745 32.500 -0.010 0.000 0.717 167 K HN 1.280 nan 8.250 nan 0.000 0.450 168 G N 0.012 108.804 108.800 -0.014 0.000 3.814 168 G HA2 0.012 3.972 3.960 -0.000 0.000 0.293 168 G HA3 0.012 3.972 3.960 -0.000 0.000 0.293 168 G C 0.773 175.672 174.900 -0.001 0.000 1.243 168 G CA -0.165 44.925 45.100 -0.016 0.000 1.053 168 G HN 0.360 nan 8.290 nan 0.000 0.562 169 R N -0.179 120.327 120.500 0.010 0.000 2.127 169 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 169 R C 1.687 177.999 176.300 0.020 0.000 1.134 169 R CA 1.559 57.670 56.100 0.018 0.000 0.975 169 R CB -0.268 30.048 30.300 0.027 0.000 0.865 169 R HN 0.345 nan 8.270 nan 0.000 0.447 170 Q N 1.414 121.224 119.800 0.017 0.000 2.046 170 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 170 Q C 2.359 178.369 176.000 0.016 0.000 0.975 170 Q CA 2.268 58.082 55.803 0.018 0.000 0.836 170 Q CB -0.131 28.615 28.738 0.014 0.000 0.896 170 Q HN 0.361 nan 8.270 nan 0.000 0.428 171 S N 1.207 116.913 115.700 0.010 0.000 2.353 171 S HA -0.238 4.232 4.470 -0.000 0.000 0.222 171 S C 2.135 176.746 174.600 0.018 0.000 1.035 171 S CA 1.142 59.348 58.200 0.011 0.000 1.025 171 S CB -0.822 62.380 63.200 0.004 0.000 0.902 171 S HN 0.526 nan 8.310 nan 0.000 0.440 172 A N 2.197 125.027 122.820 0.017 0.000 1.859 172 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 172 A C 2.096 179.696 177.584 0.026 0.000 1.198 172 A CA 1.896 53.947 52.037 0.022 0.000 0.629 172 A CB -0.674 18.336 19.000 0.018 0.000 0.830 172 A HN 0.480 nan 8.150 nan 0.000 0.446 173 K N -0.500 119.917 120.400 0.027 0.000 2.103 173 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 173 K C 2.319 178.938 176.600 0.031 0.000 1.048 173 K CA 1.156 57.464 56.287 0.035 0.000 0.930 173 K CB -0.380 32.145 32.500 0.043 0.000 0.716 173 K HN 0.487 nan 8.250 nan 0.000 0.444 174 A N 1.863 124.698 122.820 0.025 0.000 1.865 174 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 174 A C 2.007 179.604 177.584 0.022 0.000 1.191 174 A CA 1.525 53.575 52.037 0.021 0.000 0.623 174 A CB -0.325 18.685 19.000 0.017 0.000 0.826 174 A HN 0.179 nan 8.150 nan 0.000 0.444 175 E N -0.031 120.184 120.200 0.025 0.000 2.058 175 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 175 E C 2.059 178.676 176.600 0.027 0.000 0.997 175 E CA 0.845 57.263 56.400 0.029 0.000 0.801 175 E CB -0.532 29.190 29.700 0.037 0.000 0.746 175 E HN 0.425 nan 8.360 nan 0.000 0.450 176 L N 1.454 122.693 121.223 0.027 0.000 2.042 176 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 176 L C 2.195 179.078 176.870 0.022 0.000 1.076 176 L CA 1.610 56.464 54.840 0.024 0.000 0.749 176 L CB -1.224 40.852 42.059 0.029 0.000 0.893 176 L HN 0.226 nan 8.230 nan 0.000 0.432 177 E N -0.385 119.828 120.200 0.023 0.000 2.110 177 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 177 E C 2.140 178.747 176.600 0.011 0.000 0.988 177 E CA 0.963 57.372 56.400 0.016 0.000 0.804 177 E CB 0.022 29.731 29.700 0.015 0.000 0.745 177 E HN 0.508 nan 8.360 nan 0.000 0.458 178 K N 0.713 121.121 120.400 0.014 0.000 2.002 178 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 178 K C 2.298 178.905 176.600 0.012 0.000 1.048 178 K CA 1.028 57.323 56.287 0.012 0.000 0.930 178 K CB -0.240 32.270 32.500 0.017 0.000 0.714 178 K HN 0.080 nan 8.250 nan 0.000 0.438 179 L N 1.286 122.518 121.223 0.015 0.000 2.013 179 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 179 L C 1.452 178.324 176.870 0.003 0.000 1.073 179 L CA 0.803 55.650 54.840 0.011 0.000 0.753 179 L CB -0.694 41.372 42.059 0.011 0.000 0.890 179 L HN -0.018 nan 8.230 nan 0.000 0.432 185 S N 0.575 116.265 115.700 -0.018 0.000 2.638 185 S HA 0.808 5.278 4.470 -0.000 0.000 0.298 185 S C 0.972 175.587 174.600 0.027 0.000 1.111 185 S CA -0.076 58.125 58.200 0.001 0.000 1.027 185 S CB 1.633 64.834 63.200 0.002 0.000 1.064 185 S HN 1.261 nan 8.310 nan 0.000 0.525 186 A N 1.901 124.771 122.820 0.082 0.000 1.892 186 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 186 A C 2.281 179.989 177.584 0.206 0.000 1.188 186 A CA 1.878 54.046 52.037 0.218 0.000 0.631 186 A CB -0.948 18.239 19.000 0.310 0.000 0.822 186 A HN 0.809 nan 8.150 nan 0.000 0.447 187 R N -0.351 120.243 120.500 0.157 0.000 2.083 187 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 187 R C 2.233 178.463 176.300 -0.117 0.000 1.137 187 R CA 1.653 57.761 56.100 0.012 0.000 0.951 187 R CB -0.410 29.900 30.300 0.016 0.000 0.851 187 R HN 0.575 nan 8.270 nan 0.000 0.434 188 E N -0.177 119.965 120.200 -0.097 0.000 2.051 188 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 188 E C 1.931 178.432 176.600 -0.166 0.000 0.991 188 E CA 1.464 57.769 56.400 -0.159 0.000 0.799 188 E CB -0.391 29.248 29.700 -0.101 0.000 0.748 188 E HN 0.342 nan 8.360 nan 0.000 0.449 189 A N 0.974 123.736 122.820 -0.096 0.000 1.948 189 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 189 A C 2.614 180.123 177.584 -0.125 0.000 1.177 189 A CA 1.771 53.756 52.037 -0.086 0.000 0.636 189 A CB -0.763 18.208 19.000 -0.048 0.000 0.815 189 A HN 0.153 nan 8.150 nan 0.000 0.449 190 V N 0.074 119.880 119.914 -0.181 0.000 2.287 190 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 190 V C 2.458 178.425 176.094 -0.212 0.000 1.053 190 V CA 2.481 64.626 62.300 -0.259 0.000 1.027 190 V CB -0.738 30.807 31.823 -0.463 0.000 0.646 190 V HN 0.594 nan 8.190 nan 0.000 0.447 191 K N -0.403 119.830 120.400 -0.279 0.000 2.001 191 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 191 K C 2.321 178.842 176.600 -0.131 0.000 1.048 191 K CA 1.472 57.555 56.287 -0.340 0.000 0.932 191 K CB -0.308 31.644 32.500 -0.914 0.000 0.715 191 K HN 0.244 nan 8.250 nan 0.000 0.437 192 Q N 0.714 120.433 119.800 -0.135 0.000 2.152 192 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 192 Q C 1.903 177.936 176.000 0.055 0.000 0.985 192 Q CA 1.928 57.748 55.803 0.029 0.000 0.863 192 Q CB -0.315 28.417 28.738 -0.009 0.000 0.904 192 Q HN 0.394 nan 8.270 nan 0.000 0.422 193 A N -0.326 122.497 122.820 0.005 0.000 1.898 193 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 193 A C 2.207 179.845 177.584 0.090 0.000 1.181 193 A CA 1.571 53.623 52.037 0.025 0.000 0.620 193 A CB -0.925 18.061 19.000 -0.023 0.000 0.819 193 A HN 0.420 nan 8.150 nan 0.000 0.442 194 A N -0.124 122.757 122.820 0.102 0.000 1.972 194 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 194 A C 2.105 179.874 177.584 0.308 0.000 1.169 194 A CA 1.976 54.138 52.037 0.208 0.000 0.635 194 A CB -0.400 18.689 19.000 0.148 0.000 0.810 194 A HN 0.586 nan 8.150 nan 0.000 0.446 195 K N -0.079 120.461 120.400 0.233 0.000 2.001 195 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 195 K C 1.811 178.538 176.600 0.213 0.000 1.048 195 K CA 1.563 57.976 56.287 0.211 0.000 0.932 195 K CB -0.357 32.268 32.500 0.209 0.000 0.715 195 K HN 0.440 nan 8.250 nan 0.000 0.437 196 I N 1.661 122.324 120.570 0.154 0.000 2.248 196 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 196 I C 2.173 178.354 176.117 0.107 0.000 1.107 196 I CA 0.820 62.186 61.300 0.110 0.000 1.373 196 I CB -0.317 37.726 38.000 0.072 0.000 1.055 196 I HN 0.250 nan 8.210 nan 0.000 0.418 197 I N -0.103 120.547 120.570 0.133 0.000 2.286 197 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 197 I C 2.527 178.645 176.117 0.000 0.000 1.115 197 I CA 1.915 63.250 61.300 0.059 0.000 1.392 197 I CB -1.245 36.813 38.000 0.097 0.000 1.065 197 I HN 0.212 nan 8.210 nan 0.000 0.418 198 Y N 0.594 120.937 120.300 0.072 0.000 2.163 198 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 198 Y C 1.543 177.485 175.900 0.070 0.000 1.136 198 Y CA 0.501 58.676 58.100 0.126 0.000 1.147 198 Y CB -0.495 38.076 38.460 0.184 0.000 0.987 198 Y HN 0.001 nan 8.280 nan 0.000 0.509 202 H N 0.482 119.418 119.070 -0.223 0.000 2.551 202 H HA 0.259 4.815 4.556 -0.000 0.000 0.266 202 H C 1.440 176.656 175.328 -0.187 0.000 0.977 202 H CA 1.627 57.461 56.048 -0.356 0.000 1.163 202 H CB 0.255 29.567 29.762 -0.750 0.000 1.381 202 H HN 0.385 nan 8.280 nan 0.000 0.581 203 E N 0.363 120.438 120.200 -0.208 0.000 2.204 203 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 203 E C 0.643 177.123 176.600 -0.200 0.000 0.989 203 E CA 1.105 57.394 56.400 -0.186 0.000 0.824 203 E CB -0.109 29.549 29.700 -0.069 0.000 0.756 203 E HN 0.613 nan 8.360 nan 0.000 0.477 204 D N -0.801 119.493 120.400 -0.177 0.000 2.346 204 D HA 0.055 4.695 4.640 -0.000 0.000 0.248 204 D C 0.195 176.397 176.300 -0.163 0.000 1.173 204 D CA 0.308 54.230 54.000 -0.129 0.000 0.878 204 D CB -0.148 40.602 40.800 -0.082 0.000 0.919 204 D HN 0.144 nan 8.370 nan 0.000 0.513 205 N N 0.004 118.532 118.700 -0.287 0.000 2.066 205 N HA -0.074 4.666 4.740 -0.000 0.000 0.223 205 N C -0.793 174.450 175.510 -0.444 0.000 1.403 205 N CA -0.233 52.650 53.050 -0.279 0.000 0.766 205 N CB 0.324 38.687 38.487 -0.207 0.000 1.207 205 N HN -0.032 nan 8.380 nan 0.000 0.545 206 K N 1.201 121.315 120.400 -0.477 0.000 2.166 206 K HA -0.054 4.266 4.320 -0.000 0.000 0.258 206 K C -0.970 175.572 176.600 -0.097 0.000 1.207 206 K CA 0.503 56.577 56.287 -0.355 0.000 1.227 206 K CB -0.037 32.359 32.500 -0.173 0.000 0.872 206 K HN 0.049 nan 8.250 nan 0.000 0.426 207 D N 3.133 123.650 120.400 0.195 0.000 2.299 207 D HA 0.536 5.176 4.640 -0.000 0.000 0.243 207 D C -0.680 175.727 176.300 0.177 0.000 0.982 207 D CA -0.760 53.351 54.000 0.185 0.000 0.924 207 D CB 0.882 41.718 40.800 0.062 0.000 1.238 207 D HN 0.449 nan 8.370 nan 0.000 0.484 208 F N -0.713 119.114 119.950 -0.206 0.000 2.706 208 F HA 0.676 5.203 4.527 -0.000 0.000 0.328 208 F C -0.882 174.795 175.800 -0.204 0.000 1.123 208 F CA -0.993 56.861 58.000 -0.244 0.000 0.978 208 F CB 1.396 40.114 39.000 -0.470 0.000 1.404 208 F HN 0.182 nan 8.300 nan 0.000 0.497 209 E N 1.547 121.664 120.200 -0.138 0.000 2.256 209 E HA 0.453 4.803 4.350 -0.000 0.000 0.268 209 E C -2.053 174.532 176.600 -0.025 0.000 0.877 209 E CA -1.077 55.198 56.400 -0.208 0.000 0.757 209 E CB 2.412 32.068 29.700 -0.073 0.000 1.183 209 E HN 0.768 nan 8.360 nan 0.000 0.418 210 L N 3.440 124.612 121.223 -0.085 0.000 2.350 210 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 210 L C -0.768 176.153 176.870 0.084 0.000 1.099 210 L CA 0.257 55.151 54.840 0.090 0.000 0.808 210 L CB 1.231 43.373 42.059 0.137 0.000 1.149 210 L HN 0.635 nan 8.230 nan 0.000 0.442 211 E N 4.844 125.112 120.200 0.112 0.000 2.274 211 E HA 0.521 4.871 4.350 -0.000 0.000 0.269 211 E C -1.605 175.063 176.600 0.112 0.000 0.891 211 E CA -0.453 56.021 56.400 0.124 0.000 0.784 211 E CB 1.403 31.189 29.700 0.144 0.000 1.225 211 E HN 0.633 nan 8.360 nan 0.000 0.412 212 I N 2.037 122.661 120.570 0.089 0.000 2.785 212 I HA 0.489 4.659 4.170 -0.000 0.000 0.302 212 I C -0.399 175.701 176.117 -0.028 0.000 1.069 212 I CA -0.762 60.550 61.300 0.020 0.000 1.045 212 I CB 2.223 40.181 38.000 -0.070 0.000 1.236 212 I HN 0.517 nan 8.210 nan 0.000 0.429 213 S N 2.891 118.560 115.700 -0.052 0.000 2.570 213 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 213 S C -1.908 172.771 174.600 0.132 0.000 1.149 213 S CA -0.696 57.416 58.200 -0.147 0.000 0.837 213 S CB 2.533 65.456 63.200 -0.461 0.000 1.124 213 S HN 0.803 nan 8.310 nan 0.000 0.465 214 W N -0.588 120.567 121.300 -0.242 0.000 3.005 214 W HA 0.773 5.433 4.660 -0.000 0.000 0.343 214 W C -1.980 174.470 176.519 -0.114 0.000 1.243 214 W CA -2.101 55.172 57.345 -0.120 0.000 1.186 214 W CB 0.632 30.019 29.460 -0.120 0.000 1.453 214 W HN 1.173 nan 8.180 nan 0.000 0.575 215 C N 2.986 122.295 119.300 0.014 0.000 2.679 215 C HA 0.718 5.178 4.460 -0.000 0.000 0.354 215 C C -0.956 173.937 174.990 -0.163 0.000 1.067 215 C CA 0.031 58.985 59.018 -0.107 0.000 1.317 215 C CB 0.180 27.991 27.740 0.117 0.000 1.843 215 C HN 0.752 nan 8.230 nan 0.000 0.459 216 S N 4.252 119.744 115.700 -0.345 0.000 2.538 216 S HA 0.489 4.959 4.470 -0.000 0.000 0.288 216 S C 0.502 174.971 174.600 -0.218 0.000 1.108 216 S CA -0.621 57.418 58.200 -0.269 0.000 0.971 216 S CB 1.409 64.382 63.200 -0.378 0.000 1.041 216 S HN 0.979 nan 8.310 nan 0.000 0.483 217 L N 5.046 126.196 121.223 -0.122 0.000 2.079 217 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 217 L C 1.787 178.594 176.870 -0.105 0.000 1.081 217 L CA 2.590 57.378 54.840 -0.088 0.000 0.752 217 L CB -0.645 41.385 42.059 -0.049 0.000 0.896 217 L HN 0.811 nan 8.230 nan 0.000 0.433 218 S N -1.765 113.862 115.700 -0.123 0.000 2.582 218 S HA 0.466 4.936 4.470 -0.000 0.000 0.249 218 S C 0.999 175.504 174.600 -0.157 0.000 1.072 218 S CA -0.097 58.038 58.200 -0.108 0.000 1.115 218 S CB -0.176 62.982 63.200 -0.071 0.000 0.790 218 S HN 0.421 nan 8.310 nan 0.000 0.459 219 G N 0.653 109.400 108.800 -0.088 0.000 3.815 219 G HA2 0.380 4.340 3.960 -0.000 0.000 0.265 219 G HA3 0.380 4.340 3.960 -0.000 0.000 0.265 219 G C -0.125 174.786 174.900 0.017 0.000 1.026 219 G CA -0.338 44.747 45.100 -0.026 0.000 0.868 219 G HN 0.469 nan 8.290 nan 0.000 0.476 220 L N 1.207 122.418 121.223 -0.021 0.000 2.325 220 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 220 L C 0.011 176.897 176.870 0.027 0.000 1.023 220 L CA -1.282 53.579 54.840 0.035 0.000 0.811 220 L CB 1.749 43.821 42.059 0.020 0.000 1.249 220 L HN 0.143 nan 8.230 nan 0.000 0.431 221 H N 4.309 123.386 119.070 0.012 0.000 2.722 221 H HA 0.322 4.878 4.556 -0.000 0.000 0.328 221 H C -1.255 174.098 175.328 0.043 0.000 1.067 221 H CA 0.196 56.251 56.048 0.011 0.000 1.447 221 H CB 0.772 30.529 29.762 -0.010 0.000 1.469 221 H HN 0.569 nan 8.280 nan 0.000 0.544 222 K N 4.357 124.502 120.400 -0.425 0.000 2.508 222 K HA 0.240 4.560 4.320 -0.000 0.000 0.260 222 K C -1.136 175.397 176.600 -0.112 0.000 0.949 222 K CA -0.796 55.436 56.287 -0.093 0.000 0.834 222 K CB 1.833 34.370 32.500 0.063 0.000 1.365 222 K HN 0.211 nan 8.250 nan 0.000 0.437 223 F N 0.849 120.822 119.950 0.039 0.000 2.375 223 F HA 0.212 4.739 4.527 -0.000 0.000 0.333 223 F C 0.481 176.331 175.800 0.083 0.000 1.104 223 F CA -0.651 57.388 58.000 0.065 0.000 1.149 223 F CB 1.062 40.103 39.000 0.068 0.000 1.190 223 F HN 0.033 nan 8.300 nan 0.000 0.533 224 V N 3.658 123.645 119.914 0.122 0.000 2.432 224 V HA 0.321 4.441 4.120 -0.000 0.000 0.271 224 V C -0.176 175.947 176.094 0.049 0.000 1.046 224 V CA -0.543 61.731 62.300 -0.043 0.000 0.945 224 V CB 0.650 32.302 31.823 -0.285 0.000 0.992 224 V HN 0.688 nan 8.190 nan 0.000 0.471 225 K N 2.593 123.022 120.400 0.048 0.000 2.409 225 K HA 0.803 5.123 4.320 -0.000 0.000 0.252 225 K C 0.899 177.508 176.600 0.016 0.000 1.036 225 K CA -0.209 56.104 56.287 0.044 0.000 0.871 225 K CB 1.575 34.113 32.500 0.064 0.000 1.374 225 K HN 0.753 nan 8.250 nan 0.000 0.459 226 G N 1.322 110.129 108.800 0.012 0.000 2.684 226 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.332 226 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.332 226 G C 0.501 175.397 174.900 -0.007 0.000 1.306 226 G CA 1.086 46.189 45.100 0.004 0.000 1.002 226 G HN 0.751 nan 8.290 nan 0.000 0.545 227 D N -0.240 120.157 120.400 -0.004 0.000 2.133 227 D HA -0.089 4.551 4.640 -0.000 0.000 0.192 227 D C 2.479 178.761 176.300 -0.030 0.000 1.001 227 D CA 1.598 55.591 54.000 -0.012 0.000 0.844 227 D CB -0.360 40.438 40.800 -0.003 0.000 0.944 227 D HN 0.310 nan 8.370 nan 0.000 0.447 228 L N 0.207 121.405 121.223 -0.042 0.000 2.191 228 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 228 L C 1.948 178.748 176.870 -0.118 0.000 1.103 228 L CA 1.088 55.872 54.840 -0.094 0.000 0.769 228 L CB -0.470 41.513 42.059 -0.127 0.000 0.908 228 L HN 0.027 nan 8.230 nan 0.000 0.438 229 L N -0.828 120.347 121.223 -0.080 0.000 2.007 229 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 229 L C 2.534 179.382 176.870 -0.037 0.000 1.073 229 L CA 1.876 56.678 54.840 -0.063 0.000 0.744 229 L CB -0.938 41.105 42.059 -0.027 0.000 0.898 229 L HN 0.353 nan 8.230 nan 0.000 0.435 230 Q N 0.221 120.006 119.800 -0.025 0.000 2.061 230 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 230 Q C 2.231 178.221 176.000 -0.017 0.000 0.984 230 Q CA 2.326 58.119 55.803 -0.016 0.000 0.846 230 Q CB -0.457 28.273 28.738 -0.014 0.000 0.902 230 Q HN 0.683 nan 8.270 nan 0.000 0.421 231 E N -1.213 118.971 120.200 -0.026 0.000 2.171 231 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 231 E C 1.485 178.078 176.600 -0.012 0.000 0.997 231 E CA 1.176 57.563 56.400 -0.021 0.000 0.810 231 E CB -0.176 29.499 29.700 -0.042 0.000 0.738 231 E HN 0.447 nan 8.360 nan 0.000 0.467 232 A N 0.763 123.559 122.820 -0.039 0.000 1.935 232 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 232 A C 2.122 179.722 177.584 0.027 0.000 1.178 232 A CA 0.510 52.531 52.037 -0.026 0.000 0.640 232 A CB -0.321 18.629 19.000 -0.084 0.000 0.825 232 A HN 0.289 nan 8.150 nan 0.000 0.447 233 I N 0.301 120.875 120.570 0.007 0.000 2.163 233 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 233 I C 1.889 177.927 176.117 -0.132 0.000 1.085 233 I CA 1.622 62.910 61.300 -0.020 0.000 1.347 233 I CB -0.455 37.561 38.000 0.026 0.000 1.044 233 I HN 0.302 nan 8.210 nan 0.000 0.408 234 D N 0.680 121.047 120.400 -0.055 0.000 2.092 234 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 234 D C 1.982 178.244 176.300 -0.064 0.000 0.994 234 D CA 1.360 55.322 54.000 -0.062 0.000 0.828 234 D CB -0.563 40.227 40.800 -0.016 0.000 0.963 234 D HN 0.269 nan 8.370 nan 0.000 0.450 235 F N 1.588 121.455 119.950 -0.137 0.000 2.236 235 F HA -0.252 4.275 4.527 -0.000 0.000 0.302 235 F C 2.073 177.773 175.800 -0.166 0.000 1.073 235 F CA 1.465 59.391 58.000 -0.123 0.000 1.336 235 F CB 0.059 39.001 39.000 -0.097 0.000 1.040 235 F HN -0.071 nan 8.300 nan 0.000 0.507 236 A N -0.361 122.351 122.820 -0.179 0.000 1.850 236 A HA -0.101 4.219 4.320 -0.000 0.000 0.212 236 A C 2.103 179.394 177.584 -0.489 0.000 1.208 236 A CA 0.950 52.748 52.037 -0.399 0.000 0.609 236 A CB -0.840 17.723 19.000 -0.729 0.000 0.860 236 A HN 0.358 nan 8.150 nan 0.000 0.448 237 Q N -0.100 119.363 119.800 -0.562 0.000 2.268 237 Q HA -0.247 4.093 4.340 -0.000 0.000 0.210 237 Q C 1.970 177.855 176.000 -0.191 0.000 0.988 237 Q CA 2.040 57.656 55.803 -0.312 0.000 0.883 237 Q CB -0.283 28.336 28.738 -0.199 0.000 0.911 237 Q HN 0.784 nan 8.270 nan 0.000 0.430 238 K N 0.671 120.936 120.400 -0.226 0.000 2.116 238 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 238 K C 1.157 177.626 176.600 -0.218 0.000 1.052 238 K CA 0.903 57.070 56.287 -0.199 0.000 0.952 238 K CB 0.209 32.579 32.500 -0.216 0.000 0.729 238 K HN 0.131 nan 8.250 nan 0.000 0.446 239 E N 0.282 120.302 120.200 -0.301 0.000 2.465 239 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 239 E C 0.944 177.463 176.600 -0.136 0.000 1.053 239 E CA -0.095 56.153 56.400 -0.252 0.000 0.869 239 E CB 0.312 29.788 29.700 -0.372 0.000 0.977 239 E HN 0.221 nan 8.360 nan 0.000 0.483 240 I N 0.907 121.415 120.570 -0.103 0.000 3.793 240 I HA 0.033 4.203 4.170 -0.000 0.000 0.315 240 I C -0.196 175.917 176.117 -0.007 0.000 1.275 240 I CA 0.300 61.592 61.300 -0.013 0.000 1.214 240 I CB -0.019 38.014 38.000 0.056 0.000 1.018 240 I HN -0.079 nan 8.210 nan 0.000 0.439 241 N N 0.000 118.676 118.700 -0.040 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 241 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667