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 3c7c_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVKVCVCGGG NGAHTLSGLA ASRDGVEVRV LTLFADEAER WTKALGADEL DATA SEQUENCE TVIVNEKDGT QTEVKSRPKV ITKDPEIAIS GADVVILTVP AFAHEGYFQA DATA SEQUENCE MAPYVQDSAL IVGLPSQAGF EFQCRDILGD KAAAVSMMSF ETLPWACRIK DATA SEQUENCE EFGRKVEVLG TKSVLAASLI KGTAKTVDPL STLQMLHGAE PVFRLAKHFL DATA SEQUENCE EMLIMSYSFV HPAILFGRWG SWDGKPVPEA PLFYQGIDQA TADMLTACSN DATA SEQUENCE ECKDVANAIM AACPGNDLSD VKDIYQWYLE YYHEDIQDDH DLYHAITTNK DATA SEQUENCE SYKGLVHPVK AVDGGVAPDF GNRYLTEDIP MGMIVFKGVA IAAGVAIPSN DATA SEQUENCE DKLIMWAQEK IGKEYLVDGA LTGKDVATTR CPQRYGFNTL DAILTGKKHH DATA SEQUENCE HHH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 V N 3.209 123.127 119.914 0.007 0.000 2.432 3 V HA 0.361 4.485 4.120 0.007 0.000 0.271 3 V C 0.278 176.375 176.094 0.005 0.000 1.046 3 V CA -0.418 61.889 62.300 0.011 0.000 0.945 3 V CB 0.773 32.608 31.823 0.020 0.000 0.992 3 V HN 0.692 nan 8.190 nan 0.000 0.471 4 K N 4.221 124.623 120.400 0.005 0.000 2.292 4 K HA 0.571 4.895 4.320 0.007 0.000 0.270 4 K C -0.918 175.682 176.600 0.001 0.000 1.062 4 K CA -0.304 55.982 56.287 -0.002 0.000 0.916 4 K CB 1.577 34.075 32.500 -0.004 0.000 1.166 4 K HN 0.507 nan 8.250 nan 0.000 0.458 5 V N 2.914 122.824 119.914 -0.006 0.000 2.435 5 V HA 0.262 4.386 4.120 0.007 0.000 0.290 5 V C -0.483 175.600 176.094 -0.019 0.000 1.030 5 V CA -1.001 61.297 62.300 -0.003 0.000 0.881 5 V CB 1.580 33.404 31.823 0.002 0.000 0.983 5 V HN 0.842 nan 8.190 nan 0.000 0.445 6 C N 6.077 125.369 119.300 -0.012 0.000 2.298 6 C HA 0.759 5.223 4.460 0.007 0.000 0.323 6 C C -0.202 174.769 174.990 -0.033 0.000 1.284 6 C CA -0.269 58.735 59.018 -0.024 0.000 1.577 6 C CB 0.299 28.037 27.740 -0.004 0.000 2.249 6 C HN 0.713 nan 8.230 nan 0.000 0.497 7 V N 6.299 126.181 119.914 -0.053 0.000 2.398 7 V HA 0.363 4.487 4.120 0.007 0.000 0.286 7 V C 0.145 176.190 176.094 -0.081 0.000 1.026 7 V CA -0.382 61.885 62.300 -0.056 0.000 0.868 7 V CB 1.105 32.902 31.823 -0.042 0.000 0.982 7 V HN 1.011 nan 8.190 nan 0.000 0.443 8 C N 4.639 123.844 119.300 -0.159 0.000 2.295 8 C HA 0.912 5.376 4.460 0.007 0.000 0.331 8 C C 0.857 175.659 174.990 -0.314 0.000 1.280 8 C CA 0.234 59.030 59.018 -0.370 0.000 1.746 8 C CB -0.303 26.979 27.740 -0.765 0.000 2.328 8 C HN 1.356 nan 8.230 nan 0.000 0.521 9 G N 2.369 111.101 108.800 -0.113 0.000 2.479 9 G HA2 0.371 4.335 3.960 0.007 0.000 0.686 9 G HA3 0.371 4.335 3.960 0.007 0.000 0.686 9 G C -0.103 174.979 174.900 0.303 0.000 1.295 9 G CA -0.184 44.980 45.100 0.106 0.000 0.922 9 G HN 1.321 nan 8.290 nan 0.000 0.582 10 G N -0.447 108.571 108.800 0.364 0.000 4.867 10 G HA2 0.715 4.679 3.960 0.007 0.000 0.258 10 G HA3 0.715 4.679 3.960 0.007 0.000 0.258 10 G C 0.615 175.727 174.900 0.354 0.000 0.999 10 G CA 1.153 46.552 45.100 0.499 0.000 0.797 10 G HN 1.501 nan 8.290 nan 0.000 0.505 11 G N 0.268 109.204 108.800 0.225 0.000 2.574 11 G HA2 0.249 4.213 3.960 0.007 0.000 0.248 11 G HA3 0.249 4.213 3.960 0.007 0.000 0.248 11 G C 0.891 175.772 174.900 -0.032 0.000 1.422 11 G CA -0.324 44.813 45.100 0.062 0.000 1.051 11 G HN 0.072 nan 8.290 nan 0.000 0.560 12 N N 0.308 118.965 118.700 -0.072 0.000 2.084 12 N HA -0.120 4.624 4.740 0.007 0.000 0.190 12 N C 2.320 177.840 175.510 0.017 0.000 1.030 12 N CA 1.523 54.521 53.050 -0.087 0.000 0.849 12 N CB -0.679 37.780 38.487 -0.048 0.000 1.012 12 N HN 0.487 nan 8.380 nan 0.000 0.423 13 G N 0.890 109.746 108.800 0.094 0.000 2.421 13 G HA2 -0.159 3.805 3.960 0.007 0.000 0.216 13 G HA3 -0.159 3.805 3.960 0.007 0.000 0.216 13 G C 1.694 176.695 174.900 0.168 0.000 1.171 13 G CA 1.227 46.444 45.100 0.195 0.000 0.775 13 G HN 0.444 nan 8.290 nan 0.000 0.543 14 A N 0.423 123.348 122.820 0.175 0.000 1.933 14 A HA -0.075 4.249 4.320 0.007 0.000 0.218 14 A C 2.150 179.892 177.584 0.263 0.000 1.175 14 A CA 2.086 54.252 52.037 0.214 0.000 0.628 14 A CB -0.675 18.487 19.000 0.270 0.000 0.814 14 A HN 0.453 nan 8.150 nan 0.000 0.444 15 H N -0.382 118.725 119.070 0.061 0.000 2.326 15 H HA -0.052 4.508 4.556 0.006 0.000 0.301 15 H C 2.376 177.650 175.328 -0.090 0.000 1.081 15 H CA 2.070 58.121 56.048 0.005 0.000 1.334 15 H CB -0.548 29.097 29.762 -0.195 0.000 1.385 15 H HN 0.464 nan 8.280 nan 0.000 0.504 16 T N 0.719 115.215 114.554 -0.097 0.000 2.777 16 T HA -0.115 4.239 4.350 0.007 0.000 0.266 16 T C 2.071 176.459 174.700 -0.520 0.000 1.040 16 T CA 1.164 62.992 62.100 -0.453 0.000 1.141 16 T CB -0.380 67.981 68.868 -0.846 0.000 0.868 16 T HN 0.101 nan 8.240 nan 0.000 0.444 17 L N 1.218 122.267 121.223 -0.290 0.000 2.056 17 L HA 0.026 4.370 4.340 0.007 0.000 0.207 17 L C 2.465 179.288 176.870 -0.080 0.000 1.078 17 L CA 1.590 56.376 54.840 -0.091 0.000 0.749 17 L CB -0.819 41.324 42.059 0.141 0.000 0.901 17 L HN 0.084 nan 8.230 nan 0.000 0.433 18 S N -0.118 115.556 115.700 -0.044 0.000 2.368 18 S HA -0.110 4.364 4.470 0.007 0.000 0.225 18 S C 1.900 176.455 174.600 -0.075 0.000 1.030 18 S CA 1.110 59.276 58.200 -0.056 0.000 0.999 18 S CB -1.038 62.133 63.200 -0.048 0.000 0.844 18 S HN 0.695 nan 8.310 nan 0.000 0.459 19 G N 1.557 110.309 108.800 -0.081 0.000 2.421 19 G HA2 -0.115 3.849 3.960 0.007 0.000 0.216 19 G HA3 -0.115 3.849 3.960 0.007 0.000 0.216 19 G C 1.343 176.183 174.900 -0.099 0.000 1.171 19 G CA 0.587 45.635 45.100 -0.087 0.000 0.775 19 G HN 0.430 nan 8.290 nan 0.000 0.543 20 L N 0.517 121.659 121.223 -0.136 0.000 2.072 20 L HA 0.065 4.409 4.340 0.007 0.000 0.205 20 L C 3.364 180.197 176.870 -0.061 0.000 1.079 20 L CA 0.896 55.672 54.840 -0.107 0.000 0.752 20 L CB -0.326 41.649 42.059 -0.140 0.000 0.906 20 L HN 0.292 nan 8.230 nan 0.000 0.436 21 A N 0.073 122.857 122.820 -0.060 0.000 1.898 21 A HA -0.077 4.247 4.320 0.007 0.000 0.216 21 A C 2.441 180.006 177.584 -0.033 0.000 1.181 21 A CA 1.459 53.478 52.037 -0.030 0.000 0.620 21 A CB -0.623 18.362 19.000 -0.025 0.000 0.819 21 A HN 0.362 nan 8.150 nan 0.000 0.442 22 A N 0.170 122.960 122.820 -0.050 0.000 2.172 22 A HA 0.032 4.356 4.320 0.007 0.000 0.216 22 A C 2.301 179.860 177.584 -0.041 0.000 1.154 22 A CA 1.841 53.846 52.037 -0.052 0.000 0.701 22 A CB -0.645 18.312 19.000 -0.071 0.000 0.789 22 A HN 0.913 nan 8.150 nan 0.000 0.465 23 S N -0.587 115.091 115.700 -0.037 0.000 2.478 23 S HA 0.085 4.559 4.470 0.007 0.000 0.222 23 S C 0.839 175.429 174.600 -0.017 0.000 1.008 23 S CA -0.403 57.780 58.200 -0.029 0.000 0.928 23 S CB -0.067 63.113 63.200 -0.033 0.000 0.781 23 S HN 0.400 nan 8.310 nan 0.000 0.518 24 R N 2.822 123.316 120.500 -0.011 0.000 2.401 24 R HA 0.321 4.665 4.340 0.007 0.000 0.299 24 R C -0.767 175.532 176.300 -0.002 0.000 1.064 24 R CA -0.227 55.873 56.100 0.001 0.000 1.000 24 R CB -0.468 29.841 30.300 0.014 0.000 0.973 24 R HN 0.369 nan 8.270 nan 0.000 0.438 25 D N 0.530 120.930 120.400 -0.000 0.000 2.425 25 D HA 0.223 4.867 4.640 0.007 0.000 0.247 25 D C 1.056 177.357 176.300 0.002 0.000 1.147 25 D CA 1.654 55.653 54.000 -0.002 0.000 0.879 25 D CB 0.453 41.253 40.800 -0.001 0.000 1.179 25 D HN 0.701 nan 8.370 nan 0.000 0.456 26 G N 2.004 110.803 108.800 -0.002 0.000 2.132 26 G HA2 -0.176 3.788 3.960 0.007 0.000 0.234 26 G HA3 -0.176 3.788 3.960 0.007 0.000 0.234 26 G C -0.140 174.760 174.900 0.001 0.000 0.989 26 G CA 0.158 45.258 45.100 0.000 0.000 0.676 26 G HN 0.557 nan 8.290 nan 0.000 0.522 27 V N 0.409 120.321 119.914 -0.003 0.000 2.487 27 V HA 0.613 4.737 4.120 0.007 0.000 0.298 27 V C 0.120 176.203 176.094 -0.018 0.000 1.028 27 V CA -0.699 61.597 62.300 -0.005 0.000 0.860 27 V CB 1.908 33.731 31.823 -0.000 0.000 0.991 27 V HN 0.428 nan 8.190 nan 0.000 0.427 28 E N 3.981 124.169 120.200 -0.020 0.000 2.156 28 E HA 0.588 4.942 4.350 0.007 0.000 0.279 28 E C -1.527 175.049 176.600 -0.041 0.000 0.965 28 E CA -0.477 55.903 56.400 -0.033 0.000 0.789 28 E CB 1.854 31.535 29.700 -0.031 0.000 1.098 28 E HN 0.483 nan 8.360 nan 0.000 0.397 29 V N 5.319 125.196 119.914 -0.060 0.000 2.370 29 V HA 0.419 4.543 4.120 0.007 0.000 0.283 29 V C -0.419 175.613 176.094 -0.104 0.000 1.023 29 V CA -0.766 61.487 62.300 -0.077 0.000 0.857 29 V CB 1.272 33.042 31.823 -0.089 0.000 0.985 29 V HN 0.659 nan 8.190 nan 0.000 0.443 30 R N 3.412 123.854 120.500 -0.096 0.000 2.343 30 R HA 0.665 5.009 4.340 0.007 0.000 0.320 30 R C -1.011 175.209 176.300 -0.134 0.000 0.956 30 R CA -0.436 55.596 56.100 -0.114 0.000 0.836 30 R CB 1.804 32.057 30.300 -0.078 0.000 1.151 30 R HN 0.514 nan 8.270 nan 0.000 0.450 31 V N 4.553 124.344 119.914 -0.206 0.000 2.370 31 V HA 0.373 4.497 4.120 0.007 0.000 0.279 31 V C -0.666 175.348 176.094 -0.134 0.000 1.029 31 V CA -0.796 61.366 62.300 -0.230 0.000 0.870 31 V CB 1.280 32.801 31.823 -0.502 0.000 0.984 31 V HN 0.506 nan 8.190 nan 0.000 0.451 32 L N 4.984 126.193 121.223 -0.024 0.000 2.305 32 L HA 0.795 5.139 4.340 0.007 0.000 0.284 32 L C -0.085 176.927 176.870 0.237 0.000 1.013 32 L CA 0.379 55.275 54.840 0.094 0.000 0.819 32 L CB 1.966 44.107 42.059 0.137 0.000 1.227 32 L HN 0.772 nan 8.230 nan 0.000 0.417 33 T N 5.326 120.045 114.554 0.275 0.000 2.879 33 T HA 0.439 4.793 4.350 0.007 0.000 0.290 33 T C 0.516 175.393 174.700 0.294 0.000 0.993 33 T CA -0.503 61.838 62.100 0.402 0.000 0.975 33 T CB 0.702 69.821 68.868 0.418 0.000 0.981 33 T HN 0.624 nan 8.240 nan 0.000 0.439 34 L N 4.105 125.461 121.223 0.221 0.000 2.607 34 L HA 0.419 4.763 4.340 0.007 0.000 0.228 34 L C 0.449 177.418 176.870 0.166 0.000 1.123 34 L CA -0.292 54.570 54.840 0.036 0.000 0.890 34 L CB -0.083 41.800 42.059 -0.294 0.000 1.103 34 L HN 0.567 nan 8.230 nan 0.000 0.468 35 F N 2.482 122.487 119.950 0.092 0.000 2.512 35 F HA 0.414 4.945 4.527 0.007 0.000 0.350 35 F C 1.179 177.029 175.800 0.085 0.000 1.212 35 F CA -0.323 57.736 58.000 0.098 0.000 1.099 35 F CB -0.804 38.283 39.000 0.144 0.000 1.238 35 F HN 0.194 nan 8.300 nan 0.000 0.600 36 A N 4.471 127.247 122.820 -0.073 0.000 5.318 36 A HA -0.341 3.983 4.320 0.007 0.000 0.329 36 A C 1.004 178.545 177.584 -0.072 0.000 1.789 36 A CA 1.863 53.802 52.037 -0.164 0.000 0.711 36 A CB -1.589 17.175 19.000 -0.394 0.000 1.398 36 A HN 0.630 nan 8.150 nan 0.000 0.392 37 D N 0.030 120.372 120.400 -0.096 0.000 2.894 37 D HA 0.300 4.944 4.640 0.007 0.000 0.273 37 D C 1.060 177.384 176.300 0.040 0.000 1.328 37 D CA 0.489 54.481 54.000 -0.013 0.000 0.845 37 D CB 0.479 41.267 40.800 -0.019 0.000 1.072 37 D HN 0.638 nan 8.370 nan 0.000 0.484 38 E N 1.200 121.449 120.200 0.082 0.000 2.077 38 E HA -0.171 4.183 4.350 0.007 0.000 0.193 38 E C 1.993 178.812 176.600 0.365 0.000 0.989 38 E CA 0.847 57.386 56.400 0.232 0.000 0.800 38 E CB 0.276 30.186 29.700 0.350 0.000 0.746 38 E HN 0.231 nan 8.360 nan 0.000 0.452 39 A N 1.160 124.150 122.820 0.283 0.000 1.892 39 A HA -0.297 4.027 4.320 0.007 0.000 0.218 39 A C 2.050 179.759 177.584 0.208 0.000 1.188 39 A CA 1.968 54.148 52.037 0.238 0.000 0.631 39 A CB -0.674 18.400 19.000 0.124 0.000 0.822 39 A HN 0.413 nan 8.150 nan 0.000 0.447 40 E N -0.901 119.393 120.200 0.157 0.000 2.072 40 E HA -0.184 4.170 4.350 0.007 0.000 0.191 40 E C 2.295 179.007 176.600 0.187 0.000 0.985 40 E CA 0.756 57.233 56.400 0.127 0.000 0.801 40 E CB -0.021 29.726 29.700 0.078 0.000 0.750 40 E HN 0.386 nan 8.360 nan 0.000 0.452 41 R N 0.095 120.742 120.500 0.244 0.000 2.096 41 R HA -0.164 4.180 4.340 0.007 0.000 0.235 41 R C 2.031 178.643 176.300 0.521 0.000 1.127 41 R CA 0.964 57.253 56.100 0.314 0.000 0.968 41 R CB -0.729 29.716 30.300 0.242 0.000 0.861 41 R HN 0.443 nan 8.270 nan 0.000 0.440 42 W N 2.173 123.656 121.300 0.304 0.000 2.380 42 W HA -0.125 4.539 4.660 0.006 0.000 0.317 42 W C 1.797 178.307 176.519 -0.015 0.000 1.196 42 W CA 1.743 59.107 57.345 0.032 0.000 1.307 42 W CB -0.921 28.486 29.460 -0.088 0.000 1.157 42 W HN 0.048 nan 8.180 nan 0.000 0.483 43 T N 1.017 115.741 114.554 0.283 0.000 2.699 43 T HA -0.242 4.112 4.350 0.007 0.000 0.268 43 T C 1.937 176.711 174.700 0.124 0.000 1.036 43 T CA 1.821 63.988 62.100 0.111 0.000 1.147 43 T CB -0.366 68.523 68.868 0.035 0.000 0.862 43 T HN -0.037 nan 8.240 nan 0.000 0.446 44 K N 1.053 121.542 120.400 0.148 0.000 2.097 44 K HA 0.116 4.440 4.320 0.007 0.000 0.205 44 K C 2.497 179.171 176.600 0.123 0.000 1.050 44 K CA 1.183 57.539 56.287 0.116 0.000 0.938 44 K CB -0.407 32.160 32.500 0.111 0.000 0.718 44 K HN 0.363 nan 8.250 nan 0.000 0.442 45 A N 0.789 123.712 122.820 0.172 0.000 1.929 45 A HA -0.100 4.224 4.320 0.007 0.000 0.216 45 A C 2.064 179.707 177.584 0.099 0.000 1.176 45 A CA 0.788 52.912 52.037 0.144 0.000 0.628 45 A CB -0.321 18.795 19.000 0.194 0.000 0.816 45 A HN 0.256 nan 8.150 nan 0.000 0.444 46 L N -1.114 120.185 121.223 0.126 0.000 2.044 46 L HA 0.227 4.571 4.340 0.007 0.000 0.205 46 L C 1.796 178.700 176.870 0.058 0.000 1.075 46 L CA 1.998 56.897 54.840 0.098 0.000 0.747 46 L CB -0.872 41.276 42.059 0.148 0.000 0.903 46 L HN 0.700 nan 8.230 nan 0.000 0.435 47 G N -0.873 107.959 108.800 0.054 0.000 2.557 47 G HA2 -0.387 3.577 3.960 0.007 0.000 0.292 47 G HA3 -0.387 3.577 3.960 0.007 0.000 0.292 47 G C 0.804 175.713 174.900 0.014 0.000 1.162 47 G CA 0.612 45.731 45.100 0.032 0.000 0.964 47 G HN 1.047 nan 8.290 nan 0.000 0.541 48 A N 0.023 122.849 122.820 0.009 0.000 2.390 48 A HA 0.486 4.810 4.320 0.007 0.000 0.232 48 A C 0.716 178.299 177.584 -0.002 0.000 1.233 48 A CA 1.108 53.144 52.037 -0.001 0.000 0.907 48 A CB 0.107 19.106 19.000 -0.002 0.000 0.967 48 A HN 0.563 nan 8.150 nan 0.000 0.512 49 D N 0.750 121.153 120.400 0.005 0.000 2.398 49 D HA 0.257 4.901 4.640 0.007 0.000 0.247 49 D C -0.201 176.099 176.300 -0.000 0.000 1.227 49 D CA 0.118 54.120 54.000 0.003 0.000 0.980 49 D CB 0.542 41.347 40.800 0.008 0.000 1.106 49 D HN 0.349 nan 8.370 nan 0.000 0.493 50 E N 0.038 120.236 120.200 -0.004 0.000 2.231 50 E HA 0.246 4.600 4.350 0.007 0.000 0.277 50 E C -0.462 176.137 176.600 -0.002 0.000 0.999 50 E CA -0.854 55.540 56.400 -0.009 0.000 0.827 50 E CB 1.495 31.186 29.700 -0.016 0.000 1.101 50 E HN 0.107 nan 8.360 nan 0.000 0.393 51 L N 3.131 124.354 121.223 0.001 0.000 2.500 51 L HA 0.085 4.429 4.340 0.007 0.000 0.272 51 L C -0.609 176.252 176.870 -0.015 0.000 1.149 51 L CA 0.697 55.545 54.840 0.012 0.000 0.897 51 L CB 0.276 42.356 42.059 0.035 0.000 1.178 51 L HN 0.405 nan 8.230 nan 0.000 0.473 52 T N 4.861 119.403 114.554 -0.020 0.000 2.767 52 T HA 0.523 4.877 4.350 0.007 0.000 0.284 52 T C -0.344 174.324 174.700 -0.053 0.000 0.973 52 T CA -0.495 61.585 62.100 -0.035 0.000 0.996 52 T CB 1.263 70.114 68.868 -0.028 0.000 0.927 52 T HN 0.329 nan 8.240 nan 0.000 0.456 53 V N 5.087 124.958 119.914 -0.072 0.000 2.350 53 V HA 0.390 4.514 4.120 0.007 0.000 0.285 53 V C -0.049 175.990 176.094 -0.092 0.000 1.014 53 V CA -0.812 61.424 62.300 -0.107 0.000 0.831 53 V CB 0.885 32.612 31.823 -0.160 0.000 1.000 53 V HN 0.826 nan 8.190 nan 0.000 0.433 54 I N 5.516 126.037 120.570 -0.082 0.000 2.301 54 I HA 0.309 4.483 4.170 0.007 0.000 0.292 54 I C -0.191 175.886 176.117 -0.067 0.000 1.046 54 I CA -0.407 60.856 61.300 -0.061 0.000 1.282 54 I CB 1.293 39.266 38.000 -0.045 0.000 1.409 54 I HN 0.269 nan 8.210 nan 0.000 0.484 55 V N 6.494 126.375 119.914 -0.055 0.000 2.383 55 V HA 0.197 4.321 4.120 0.007 0.000 0.275 55 V C 0.362 176.446 176.094 -0.016 0.000 1.036 55 V CA -0.740 61.535 62.300 -0.041 0.000 0.889 55 V CB 1.035 32.837 31.823 -0.034 0.000 0.985 55 V HN 0.633 nan 8.190 nan 0.000 0.459 56 N N 4.748 123.446 118.700 -0.004 0.000 2.439 56 N HA 0.178 4.922 4.740 0.007 0.000 0.243 56 N C 0.057 175.575 175.510 0.014 0.000 1.088 56 N CA -0.266 52.787 53.050 0.005 0.000 0.940 56 N CB 1.051 39.544 38.487 0.009 0.000 1.180 56 N HN 0.648 nan 8.380 nan 0.000 0.505 57 E N 1.341 121.547 120.200 0.009 0.000 2.369 57 E HA 0.094 4.448 4.350 0.007 0.000 0.255 57 E C 0.978 177.584 176.600 0.009 0.000 1.172 57 E CA -0.365 56.042 56.400 0.010 0.000 0.932 57 E CB 1.033 30.736 29.700 0.005 0.000 1.040 57 E HN 0.225 nan 8.360 nan 0.000 0.454 58 K N 1.007 121.411 120.400 0.007 0.000 2.362 58 K HA -0.094 4.230 4.320 0.007 0.000 0.200 58 K C 1.056 177.657 176.600 0.001 0.000 1.046 58 K CA 0.852 57.141 56.287 0.003 0.000 0.952 58 K CB -0.173 32.326 32.500 -0.002 0.000 0.753 58 K HN 0.370 nan 8.250 nan 0.000 0.466 59 D N -0.790 119.610 120.400 0.001 0.000 2.183 59 D HA -0.049 4.595 4.640 0.007 0.000 0.203 59 D C 1.325 177.625 176.300 0.001 0.000 0.969 59 D CA 1.508 55.508 54.000 -0.000 0.000 0.842 59 D CB 0.142 40.942 40.800 -0.001 0.000 0.957 59 D HN 0.352 nan 8.370 nan 0.000 0.484 60 G N -0.556 108.246 108.800 0.002 0.000 2.284 60 G HA2 -0.217 3.747 3.960 0.007 0.000 0.201 60 G HA3 -0.217 3.747 3.960 0.007 0.000 0.201 60 G C 0.620 175.521 174.900 0.001 0.000 0.998 60 G CA 0.161 45.263 45.100 0.003 0.000 0.651 60 G HN 0.479 nan 8.290 nan 0.000 0.489 61 T N -0.465 114.089 114.554 0.000 0.000 2.860 61 T HA 0.594 4.948 4.350 0.007 0.000 0.299 61 T C -0.040 174.658 174.700 -0.003 0.000 1.045 61 T CA 0.053 62.152 62.100 -0.002 0.000 1.071 61 T CB 1.801 70.667 68.868 -0.002 0.000 0.985 61 T HN 0.321 nan 8.240 nan 0.000 0.537 62 Q N 1.390 121.187 119.800 -0.006 0.000 2.381 62 Q HA 0.316 4.660 4.340 0.007 0.000 0.263 62 Q C -0.551 175.441 176.000 -0.012 0.000 1.030 62 Q CA -0.537 55.261 55.803 -0.009 0.000 0.772 62 Q CB 1.611 30.342 28.738 -0.011 0.000 1.232 62 Q HN 0.713 nan 8.270 nan 0.000 0.476 63 T N 1.932 116.478 114.554 -0.014 0.000 2.910 63 T HA 0.192 4.546 4.350 0.007 0.000 0.293 63 T C -0.232 174.453 174.700 -0.026 0.000 1.015 63 T CA -0.309 61.781 62.100 -0.017 0.000 1.094 63 T CB 1.044 69.903 68.868 -0.015 0.000 0.968 63 T HN 0.425 nan 8.240 nan 0.000 0.521 64 E N 1.709 121.894 120.200 -0.026 0.000 2.185 64 E HA 0.488 4.842 4.350 0.007 0.000 0.261 64 E C -1.486 175.094 176.600 -0.034 0.000 0.879 64 E CA -0.564 55.817 56.400 -0.031 0.000 0.756 64 E CB 1.163 30.848 29.700 -0.025 0.000 1.152 64 E HN 0.309 nan 8.360 nan 0.000 0.416 65 V N 4.933 124.820 119.914 -0.046 0.000 2.417 65 V HA 0.396 4.520 4.120 0.007 0.000 0.291 65 V C -0.321 175.745 176.094 -0.046 0.000 1.024 65 V CA -0.676 61.596 62.300 -0.047 0.000 0.861 65 V CB 1.579 33.366 31.823 -0.060 0.000 0.985 65 V HN 0.568 nan 8.190 nan 0.000 0.436 66 K N 3.311 123.689 120.400 -0.037 0.000 2.345 66 K HA 0.820 5.144 4.320 0.007 0.000 0.255 66 K C -0.643 175.936 176.600 -0.034 0.000 0.934 66 K CA -0.411 55.856 56.287 -0.033 0.000 0.801 66 K CB 2.229 34.714 32.500 -0.025 0.000 1.137 66 K HN 0.886 nan 8.250 nan 0.000 0.424 67 S N 2.136 117.815 115.700 -0.036 0.000 2.587 67 S HA 0.516 4.990 4.470 0.007 0.000 0.269 67 S C -1.246 173.328 174.600 -0.044 0.000 1.154 67 S CA -1.201 56.975 58.200 -0.040 0.000 0.824 67 S CB 1.683 64.855 63.200 -0.047 0.000 1.118 67 S HN 0.578 nan 8.310 nan 0.000 0.462 68 R N 1.000 121.469 120.500 -0.053 0.000 2.409 68 R HA 0.581 4.925 4.340 0.007 0.000 0.313 68 R C -2.917 173.327 176.300 -0.094 0.000 0.953 68 R CA -1.815 54.243 56.100 -0.069 0.000 0.849 68 R CB 1.599 31.864 30.300 -0.058 0.000 1.171 68 R HN 0.472 nan 8.270 nan 0.000 0.458 69 P HA 0.022 nan 4.420 nan 0.000 0.269 69 P C 0.195 177.405 177.300 -0.150 0.000 1.209 69 P CA -0.350 62.651 63.100 -0.165 0.000 0.776 69 P CB 0.933 32.471 31.700 -0.269 0.000 0.876 70 K N 1.865 122.190 120.400 -0.125 0.000 2.032 70 K HA -0.027 4.297 4.320 0.007 0.000 0.209 70 K C 0.257 176.785 176.600 -0.121 0.000 1.048 70 K CA 1.404 57.630 56.287 -0.103 0.000 0.927 70 K CB -0.267 32.184 32.500 -0.082 0.000 0.712 70 K HN 0.272 nan 8.250 nan 0.000 0.441 71 V N 0.217 120.039 119.914 -0.153 0.000 2.969 71 V HA 0.393 4.517 4.120 0.007 0.000 0.304 71 V C -1.814 174.140 176.094 -0.233 0.000 1.192 71 V CA -0.895 61.307 62.300 -0.163 0.000 0.962 71 V CB 1.866 33.620 31.823 -0.115 0.000 1.045 71 V HN 0.129 nan 8.190 nan 0.000 0.428 72 I N 5.529 125.939 120.570 -0.267 0.000 2.428 72 I HA 0.503 4.677 4.170 0.007 0.000 0.279 72 I C -0.033 175.987 176.117 -0.163 0.000 1.040 72 I CA -0.051 61.049 61.300 -0.335 0.000 1.171 72 I CB 1.608 39.231 38.000 -0.628 0.000 1.312 72 I HN 0.653 nan 8.210 nan 0.000 0.470 73 T N 3.347 117.840 114.554 -0.101 0.000 2.916 73 T HA 0.360 4.714 4.350 0.007 0.000 0.292 73 T C 0.694 175.401 174.700 0.012 0.000 1.064 73 T CA -0.652 61.425 62.100 -0.038 0.000 1.011 73 T CB 1.657 70.496 68.868 -0.048 0.000 1.152 73 T HN 0.752 nan 8.240 nan 0.000 0.510 74 K N 1.084 121.503 120.400 0.030 0.000 2.367 74 K HA 0.202 4.526 4.320 0.007 0.000 0.194 74 K C 0.096 176.716 176.600 0.034 0.000 1.027 74 K CA -0.068 56.252 56.287 0.054 0.000 1.075 74 K CB 0.229 32.764 32.500 0.058 0.000 0.845 74 K HN 0.365 nan 8.250 nan 0.000 0.529 75 D N 2.952 123.354 120.400 0.004 0.000 2.352 75 D HA 0.088 4.732 4.640 0.007 0.000 0.245 75 D C -1.472 174.803 176.300 -0.041 0.000 1.224 75 D CA -2.599 51.388 54.000 -0.021 0.000 0.879 75 D CB 1.518 42.288 40.800 -0.050 0.000 1.057 75 D HN 0.012 nan 8.370 nan 0.000 0.491 76 P HA -0.156 nan 4.420 nan 0.000 0.225 76 P C 1.031 178.229 177.300 -0.170 0.000 1.148 76 P CA 0.719 63.835 63.100 0.026 0.000 0.779 76 P CB 0.421 32.228 31.700 0.178 0.000 0.780 77 E N 0.168 120.081 120.200 -0.478 0.000 2.072 77 E HA -0.105 4.249 4.350 0.007 0.000 0.190 77 E C 2.065 178.420 176.600 -0.408 0.000 0.982 77 E CA 0.740 56.586 56.400 -0.924 0.000 0.803 77 E CB -0.308 28.835 29.700 -0.928 0.000 0.755 77 E HN 0.187 nan 8.360 nan 0.000 0.453 78 I N 0.894 121.322 120.570 -0.237 0.000 2.252 78 I HA -0.216 3.958 4.170 0.007 0.000 0.245 78 I C 2.573 178.629 176.117 -0.102 0.000 1.102 78 I CA 1.069 62.285 61.300 -0.140 0.000 1.385 78 I CB -0.246 37.692 38.000 -0.104 0.000 1.064 78 I HN 0.125 nan 8.210 nan 0.000 0.414 79 A N 0.732 123.503 122.820 -0.083 0.000 1.897 79 A HA -0.083 4.241 4.320 0.007 0.000 0.215 79 A C 2.233 179.806 177.584 -0.020 0.000 1.181 79 A CA 1.209 53.219 52.037 -0.045 0.000 0.620 79 A CB -0.355 18.635 19.000 -0.017 0.000 0.821 79 A HN 0.284 nan 8.150 nan 0.000 0.443 80 I N -0.123 120.445 120.570 -0.005 0.000 2.494 80 I HA 0.001 4.175 4.170 0.007 0.000 0.250 80 I C 0.665 176.810 176.117 0.046 0.000 1.112 80 I CA 0.545 61.876 61.300 0.051 0.000 1.438 80 I CB -1.375 36.707 38.000 0.137 0.000 1.111 80 I HN 0.036 nan 8.210 nan 0.000 0.431 81 S N 1.515 117.226 115.700 0.019 0.000 2.629 81 S HA 0.230 4.704 4.470 0.007 0.000 0.302 81 S C 1.274 175.884 174.600 0.017 0.000 1.244 81 S CA 0.851 59.070 58.200 0.031 0.000 1.098 81 S CB -0.048 63.146 63.200 -0.010 0.000 0.858 81 S HN 0.693 nan 8.310 nan 0.000 0.502 82 G N 2.163 110.981 108.800 0.031 0.000 2.143 82 G HA2 -0.160 3.804 3.960 0.007 0.000 0.249 82 G HA3 -0.160 3.804 3.960 0.007 0.000 0.249 82 G C 0.153 175.063 174.900 0.016 0.000 0.981 82 G CA -0.157 44.954 45.100 0.019 0.000 0.665 82 G HN 1.210 nan 8.290 nan 0.000 0.528 83 A N 0.145 122.979 122.820 0.023 0.000 2.409 83 A HA 0.575 4.899 4.320 0.007 0.000 0.267 83 A C 1.137 178.736 177.584 0.025 0.000 1.127 83 A CA 0.626 52.675 52.037 0.021 0.000 0.795 83 A CB 0.352 19.367 19.000 0.025 0.000 1.061 83 A HN 0.233 nan 8.150 nan 0.000 0.502 84 D N 1.180 121.593 120.400 0.020 0.000 2.216 84 D HA 0.053 4.697 4.640 0.007 0.000 0.208 84 D C 0.076 176.392 176.300 0.027 0.000 0.960 84 D CA 1.333 55.346 54.000 0.022 0.000 0.861 84 D CB 0.286 41.098 40.800 0.019 0.000 0.985 84 D HN 0.291 nan 8.370 nan 0.000 0.493 85 V N 1.717 121.648 119.914 0.027 0.000 2.487 85 V HA 0.301 4.425 4.120 0.007 0.000 0.298 85 V C -0.169 175.943 176.094 0.030 0.000 1.028 85 V CA -0.767 61.553 62.300 0.033 0.000 0.860 85 V CB 2.611 34.456 31.823 0.037 0.000 0.991 85 V HN -0.231 nan 8.190 nan 0.000 0.427 86 V N 6.303 126.240 119.914 0.038 0.000 2.350 86 V HA 0.522 4.646 4.120 0.007 0.000 0.285 86 V C -0.294 175.815 176.094 0.025 0.000 1.014 86 V CA -0.310 62.008 62.300 0.031 0.000 0.831 86 V CB 1.431 33.285 31.823 0.051 0.000 1.000 86 V HN 0.702 nan 8.190 nan 0.000 0.433 87 I N 5.787 126.353 120.570 -0.007 0.000 2.362 87 I HA 0.414 4.588 4.170 0.007 0.000 0.289 87 I C -0.866 175.206 176.117 -0.075 0.000 0.994 87 I CA -0.691 60.594 61.300 -0.025 0.000 1.158 87 I CB 1.763 39.753 38.000 -0.016 0.000 1.315 87 I HN 0.340 nan 8.210 nan 0.000 0.451 88 L N 6.330 127.498 121.223 -0.091 0.000 2.255 88 L HA 0.350 4.694 4.340 0.007 0.000 0.289 88 L C 0.140 176.973 176.870 -0.063 0.000 1.046 88 L CA 0.320 55.075 54.840 -0.142 0.000 0.816 88 L CB 1.068 43.031 42.059 -0.160 0.000 1.197 88 L HN 0.523 nan 8.230 nan 0.000 0.427 89 T N 3.639 118.156 114.554 -0.063 0.000 3.250 89 T HA 0.625 4.979 4.350 0.007 0.000 0.391 89 T C -0.355 174.338 174.700 -0.012 0.000 1.502 89 T CA -0.435 61.666 62.100 0.002 0.000 1.320 89 T CB 0.175 69.072 68.868 0.049 0.000 1.102 89 T HN 0.298 nan 8.240 nan 0.000 0.610 90 V N 0.144 120.049 119.914 -0.015 0.000 3.216 90 V HA 0.720 4.844 4.120 0.007 0.000 0.302 90 V C -3.068 172.863 176.094 -0.272 0.000 1.286 90 V CA -3.073 59.143 62.300 -0.141 0.000 1.048 90 V CB 1.310 33.020 31.823 -0.188 0.000 1.081 90 V HN 0.171 nan 8.190 nan 0.000 0.442 91 P HA 0.312 nan 4.420 nan 0.000 0.268 91 P C 0.777 177.605 177.300 -0.787 0.000 1.208 91 P CA 0.563 63.373 63.100 -0.485 0.000 0.777 91 P CB 0.835 32.218 31.700 -0.529 0.000 0.875 92 A N 2.877 125.395 122.820 -0.504 0.000 1.972 92 A HA -0.184 4.140 4.320 0.007 0.000 0.219 92 A C 1.747 179.154 177.584 -0.295 0.000 1.169 92 A CA 1.524 53.281 52.037 -0.467 0.000 0.635 92 A CB -1.658 17.370 19.000 0.046 0.000 0.810 92 A HN 0.722 nan 8.150 nan 0.000 0.446 93 F N -0.919 118.988 119.950 -0.071 0.000 2.373 93 F HA 0.109 4.640 4.527 0.007 0.000 0.300 93 F C 1.796 177.601 175.800 0.009 0.000 1.080 93 F CA 0.742 58.745 58.000 0.005 0.000 1.417 93 F CB -0.498 38.507 39.000 0.008 0.000 1.070 93 F HN 0.152 nan 8.300 nan 0.000 0.546 94 A N -0.636 121.898 122.820 -0.477 0.000 2.267 94 A HA 0.128 4.452 4.320 0.007 0.000 0.213 94 A C 1.570 179.206 177.584 0.086 0.000 1.192 94 A CA 0.130 52.051 52.037 -0.193 0.000 0.851 94 A CB -1.228 17.569 19.000 -0.338 0.000 0.881 94 A HN 0.620 nan 8.150 nan 0.000 0.494 95 H N -0.748 118.379 119.070 0.095 0.000 2.423 95 H HA -0.073 4.488 4.556 0.007 0.000 0.297 95 H C 2.044 177.428 175.328 0.093 0.000 1.075 95 H CA 1.142 57.234 56.048 0.074 0.000 1.342 95 H CB 0.246 30.081 29.762 0.122 0.000 1.395 95 H HN 0.600 nan 8.280 nan 0.000 0.530 96 E N 0.605 120.999 120.200 0.322 0.000 2.085 96 E HA -0.173 4.181 4.350 0.007 0.000 0.194 96 E C 2.503 179.227 176.600 0.206 0.000 0.994 96 E CA 1.030 57.618 56.400 0.314 0.000 0.801 96 E CB -0.188 29.672 29.700 0.266 0.000 0.743 96 E HN 0.555 nan 8.360 nan 0.000 0.453 97 G N -0.544 108.316 108.800 0.099 0.000 2.422 97 G HA2 -0.253 3.711 3.960 0.007 0.000 0.218 97 G HA3 -0.253 3.711 3.960 0.007 0.000 0.218 97 G C 1.101 175.933 174.900 -0.113 0.000 1.146 97 G CA 0.879 45.954 45.100 -0.042 0.000 0.769 97 G HN 0.284 nan 8.290 nan 0.000 0.547 98 Y N -0.318 119.973 120.300 -0.015 0.000 2.263 98 Y HA 0.114 4.668 4.550 0.007 0.000 0.292 98 Y C 2.483 178.331 175.900 -0.086 0.000 1.130 98 Y CA 0.586 58.634 58.100 -0.086 0.000 1.179 98 Y CB -0.347 38.008 38.460 -0.176 0.000 0.998 98 Y HN 0.136 nan 8.280 nan 0.000 0.532 99 F N 0.257 120.301 119.950 0.157 0.000 2.134 99 F HA -0.244 4.287 4.527 0.007 0.000 0.299 99 F C 2.372 178.192 175.800 0.034 0.000 1.097 99 F CA 1.407 59.436 58.000 0.048 0.000 1.264 99 F CB -1.071 37.909 39.000 -0.032 0.000 1.001 99 F HN 0.066 nan 8.300 nan 0.000 0.479 100 Q N -0.254 119.676 119.800 0.215 0.000 2.084 100 Q HA -0.174 4.170 4.340 0.007 0.000 0.202 100 Q C 2.510 178.565 176.000 0.091 0.000 0.978 100 Q CA 1.598 57.472 55.803 0.118 0.000 0.844 100 Q CB -0.473 28.319 28.738 0.090 0.000 0.898 100 Q HN 0.419 nan 8.270 nan 0.000 0.426 101 A N 1.347 124.226 122.820 0.097 0.000 1.902 101 A HA -0.202 4.122 4.320 0.007 0.000 0.217 101 A C 2.091 179.787 177.584 0.186 0.000 1.181 101 A CA 1.812 53.922 52.037 0.121 0.000 0.623 101 A CB -0.646 18.406 19.000 0.087 0.000 0.818 101 A HN 0.569 nan 8.150 nan 0.000 0.443 102 M N -1.784 117.924 119.600 0.180 0.000 2.506 102 M HA 0.296 4.780 4.480 0.007 0.000 0.260 102 M C 1.994 178.364 176.300 0.116 0.000 1.104 102 M CA 1.114 56.530 55.300 0.193 0.000 1.112 102 M CB -0.466 32.241 32.600 0.179 0.000 1.401 102 M HN 0.212 nan 8.290 nan 0.000 0.473 103 A N 2.762 125.622 122.820 0.066 0.000 1.870 103 A HA -0.160 4.164 4.320 0.007 0.000 0.219 103 A C 0.132 177.657 177.584 -0.098 0.000 1.224 103 A CA 2.279 54.315 52.037 -0.003 0.000 0.650 103 A CB -2.276 16.718 19.000 -0.009 0.000 0.836 103 A HN 0.580 nan 8.150 nan 0.000 0.454 104 P HA -0.068 nan 4.420 nan 0.000 0.225 104 P C 0.464 177.533 177.300 -0.386 0.000 1.156 104 P CA 1.100 63.944 63.100 -0.428 0.000 0.787 104 P CB -0.160 31.100 31.700 -0.733 0.000 0.802 105 Y N -1.239 119.080 120.300 0.031 0.000 2.458 105 Y HA 0.204 4.758 4.550 0.007 0.000 0.254 105 Y C 1.435 177.351 175.900 0.027 0.000 1.120 105 Y CA -0.716 57.400 58.100 0.026 0.000 1.282 105 Y CB -0.525 37.951 38.460 0.027 0.000 1.109 105 Y HN -0.270 nan 8.280 nan 0.000 0.526 106 V N 3.311 123.308 119.914 0.137 0.000 2.715 106 V HA 0.104 4.228 4.120 0.007 0.000 0.299 106 V C 0.063 176.196 176.094 0.064 0.000 1.054 106 V CA -0.507 61.852 62.300 0.099 0.000 1.077 106 V CB 0.875 32.751 31.823 0.088 0.000 0.972 106 V HN 0.474 nan 8.190 nan 0.000 0.484 107 Q N 3.635 123.468 119.800 0.055 0.000 2.212 107 Q HA 0.348 4.692 4.340 0.007 0.000 0.238 107 Q C 0.107 176.122 176.000 0.024 0.000 0.955 107 Q CA -0.703 55.123 55.803 0.037 0.000 0.906 107 Q CB 1.036 29.795 28.738 0.035 0.000 1.215 107 Q HN 0.637 nan 8.270 nan 0.000 0.478 108 D N 1.099 121.508 120.400 0.015 0.000 2.123 108 D HA -0.150 4.494 4.640 0.007 0.000 0.196 108 D C 1.591 177.894 176.300 0.005 0.000 0.992 108 D CA 2.062 56.066 54.000 0.006 0.000 0.833 108 D CB -0.142 40.660 40.800 0.003 0.000 0.954 108 D HN 0.701 nan 8.370 nan 0.000 0.455 109 S N -0.412 115.293 115.700 0.010 0.000 2.720 109 S HA 0.320 4.794 4.470 0.007 0.000 0.222 109 S C 0.786 175.394 174.600 0.013 0.000 0.958 109 S CA -0.225 57.980 58.200 0.008 0.000 0.943 109 S CB -0.189 63.017 63.200 0.009 0.000 0.779 109 S HN 0.239 nan 8.310 nan 0.000 0.526 110 A N 1.446 124.277 122.820 0.018 0.000 2.425 110 A HA 0.605 4.929 4.320 0.007 0.000 0.249 110 A C -0.258 177.340 177.584 0.023 0.000 1.084 110 A CA -0.560 51.493 52.037 0.026 0.000 0.781 110 A CB 0.173 19.197 19.000 0.039 0.000 1.019 110 A HN 0.596 nan 8.150 nan 0.000 0.490 111 L N 3.779 125.020 121.223 0.029 0.000 2.277 111 L HA 0.551 4.895 4.340 0.007 0.000 0.284 111 L C -0.746 176.156 176.870 0.054 0.000 1.028 111 L CA -0.097 54.760 54.840 0.030 0.000 0.835 111 L CB 0.381 42.454 42.059 0.023 0.000 1.215 111 L HN 0.553 nan 8.230 nan 0.000 0.425 112 I N 5.626 126.242 120.570 0.076 0.000 2.342 112 I HA 0.362 4.536 4.170 0.007 0.000 0.291 112 I C -0.462 175.755 176.117 0.166 0.000 1.010 112 I CA -0.410 60.976 61.300 0.142 0.000 1.308 112 I CB 1.381 39.502 38.000 0.202 0.000 1.400 112 I HN 0.284 nan 8.210 nan 0.000 0.488 113 V N 5.188 125.184 119.914 0.136 0.000 2.604 113 V HA 0.589 4.713 4.120 0.007 0.000 0.305 113 V C 0.427 176.472 176.094 -0.081 0.000 1.043 113 V CA -0.634 61.695 62.300 0.048 0.000 0.888 113 V CB 1.820 33.676 31.823 0.057 0.000 0.995 113 V HN 0.865 nan 8.190 nan 0.000 0.429 114 G N 3.598 112.116 108.800 -0.469 0.000 2.415 114 G HA2 0.571 4.535 3.960 0.007 0.000 0.317 114 G HA3 0.571 4.535 3.960 0.007 0.000 0.317 114 G C -1.066 173.621 174.900 -0.354 0.000 1.152 114 G CA -0.257 44.338 45.100 -0.841 0.000 0.956 114 G HN 0.561 nan 8.290 nan 0.000 0.458 115 L N 5.746 126.840 121.223 -0.215 0.000 2.457 115 L HA 0.463 4.807 4.340 0.007 0.000 0.252 115 L C -2.290 174.521 176.870 -0.099 0.000 1.132 115 L CA -1.990 52.737 54.840 -0.187 0.000 0.938 115 L CB 1.858 43.750 42.059 -0.278 0.000 1.246 115 L HN 0.286 nan 8.230 nan 0.000 0.476 116 P HA 0.328 nan 4.420 nan 0.000 0.282 116 P C 0.087 177.323 177.300 -0.106 0.000 1.259 116 P CA -0.393 62.665 63.100 -0.070 0.000 0.826 116 P CB 1.772 33.456 31.700 -0.027 0.000 1.064 117 S N -0.266 115.293 115.700 -0.234 0.000 2.387 117 S HA -0.090 4.384 4.470 0.007 0.000 0.226 117 S C 0.685 175.304 174.600 0.032 0.000 1.026 117 S CA 0.509 58.473 58.200 -0.393 0.000 0.972 117 S CB -0.395 62.458 63.200 -0.579 0.000 0.814 117 S HN 0.530 nan 8.310 nan 0.000 0.477 118 Q N -0.803 119.021 119.800 0.039 0.000 1.036 118 Q HA -0.226 4.118 4.340 0.007 0.000 0.297 118 Q C -0.287 175.777 176.000 0.108 0.000 1.037 118 Q CA 1.150 57.011 55.803 0.098 0.000 0.664 118 Q CB -1.529 27.312 28.738 0.172 0.000 4.508 118 Q HN 0.542 nan 8.270 nan 0.000 0.433 119 A N -0.470 122.450 122.820 0.167 0.000 2.365 119 A HA 0.647 4.971 4.320 0.007 0.000 0.318 119 A C 0.778 178.515 177.584 0.256 0.000 1.091 119 A CA 0.986 53.132 52.037 0.181 0.000 0.763 119 A CB 1.587 20.695 19.000 0.180 0.000 1.248 119 A HN 1.852 nan 8.150 nan 0.000 0.442 120 G N 0.375 109.311 108.800 0.226 0.000 2.143 120 G HA2 -0.307 3.657 3.960 0.007 0.000 0.249 120 G HA3 -0.307 3.657 3.960 0.007 0.000 0.249 120 G C 0.759 175.777 174.900 0.196 0.000 0.981 120 G CA 0.842 46.127 45.100 0.309 0.000 0.665 120 G HN 1.394 nan 8.290 nan 0.000 0.528 121 F N 1.261 121.209 119.950 -0.004 0.000 2.069 121 F HA -0.025 4.506 4.527 0.006 0.000 0.298 121 F C 2.405 178.101 175.800 -0.173 0.000 1.113 121 F CA 2.663 60.661 58.000 -0.003 0.000 1.214 121 F CB 0.048 39.033 39.000 -0.026 0.000 0.978 121 F HN 0.302 nan 8.300 nan 0.000 0.474 122 E N -0.209 119.870 120.200 -0.202 0.000 2.150 122 E HA -0.139 4.215 4.350 0.007 0.000 0.193 122 E C 1.894 178.210 176.600 -0.474 0.000 0.985 122 E CA 1.351 57.484 56.400 -0.444 0.000 0.814 122 E CB -0.468 28.885 29.700 -0.578 0.000 0.752 122 E HN 0.404 nan 8.360 nan 0.000 0.466 123 F N 0.955 120.783 119.950 -0.202 0.000 2.146 123 F HA -0.097 4.433 4.527 0.005 0.000 0.298 123 F C 2.499 178.009 175.800 -0.483 0.000 1.096 123 F CA 1.143 59.012 58.000 -0.218 0.000 1.275 123 F CB -0.879 38.191 39.000 0.117 0.000 1.008 123 F HN 0.050 nan 8.300 nan 0.000 0.480 124 Q N -0.333 119.211 119.800 -0.425 0.000 2.046 124 Q HA -0.217 4.127 4.340 0.007 0.000 0.200 124 Q C 2.528 178.010 176.000 -0.864 0.000 0.975 124 Q CA 2.095 57.426 55.803 -0.787 0.000 0.836 124 Q CB -0.593 27.995 28.738 -0.250 0.000 0.896 124 Q HN 0.476 nan 8.270 nan 0.000 0.428 125 C N 0.611 119.217 119.300 -1.156 0.000 2.413 125 C HA -0.130 4.334 4.460 0.007 0.000 0.276 125 C C 2.702 177.255 174.990 -0.729 0.000 1.236 125 C CA 1.214 59.344 59.018 -1.480 0.000 1.735 125 C CB -0.886 26.050 27.740 -1.339 0.000 2.031 125 C HN 0.558 nan 8.230 nan 0.000 0.474 126 R N 0.350 120.557 120.500 -0.488 0.000 2.083 126 R HA -0.153 4.191 4.340 0.007 0.000 0.237 126 R C 2.270 178.496 176.300 -0.122 0.000 1.137 126 R CA 2.050 58.003 56.100 -0.245 0.000 0.951 126 R CB -0.659 29.527 30.300 -0.191 0.000 0.851 126 R HN 0.706 nan 8.270 nan 0.000 0.434 127 D N 0.553 120.865 120.400 -0.146 0.000 2.117 127 D HA -0.155 4.489 4.640 0.007 0.000 0.197 127 D C 1.760 177.993 176.300 -0.112 0.000 0.987 127 D CA 1.225 55.167 54.000 -0.095 0.000 0.829 127 D CB 0.154 40.809 40.800 -0.241 0.000 0.961 127 D HN 0.228 nan 8.370 nan 0.000 0.460 128 I N 0.380 120.832 120.570 -0.197 0.000 2.494 128 I HA -0.131 4.043 4.170 0.007 0.000 0.250 128 I C 2.376 178.444 176.117 -0.082 0.000 1.112 128 I CA 0.273 61.511 61.300 -0.103 0.000 1.438 128 I CB -0.010 37.953 38.000 -0.063 0.000 1.111 128 I HN -0.021 nan 8.210 nan 0.000 0.431 129 L N 0.484 121.623 121.223 -0.140 0.000 2.395 129 L HA 0.118 4.462 4.340 0.007 0.000 0.218 129 L C 1.664 178.495 176.870 -0.066 0.000 1.130 129 L CA 0.600 55.386 54.840 -0.090 0.000 0.826 129 L CB -1.083 40.908 42.059 -0.114 0.000 0.941 129 L HN 0.517 nan 8.230 nan 0.000 0.451 130 G N 0.921 109.684 108.800 -0.062 0.000 2.561 130 G HA2 -0.396 3.568 3.960 0.007 0.000 0.289 130 G HA3 -0.396 3.568 3.960 0.007 0.000 0.289 130 G C 0.499 175.387 174.900 -0.020 0.000 1.169 130 G CA 0.452 45.537 45.100 -0.025 0.000 0.980 130 G HN 0.232 nan 8.290 nan 0.000 0.550 131 D N 0.458 120.850 120.400 -0.012 0.000 2.178 131 D HA -0.035 4.609 4.640 0.007 0.000 0.201 131 D C 2.232 178.518 176.300 -0.024 0.000 0.980 131 D CA 1.509 55.503 54.000 -0.009 0.000 0.842 131 D CB -0.197 40.601 40.800 -0.004 0.000 0.948 131 D HN 0.517 nan 8.370 nan 0.000 0.472 132 K N 0.404 120.785 120.400 -0.032 0.000 2.280 132 K HA -0.069 4.255 4.320 0.007 0.000 0.202 132 K C 1.829 178.399 176.600 -0.051 0.000 1.047 132 K CA 0.951 57.218 56.287 -0.034 0.000 0.942 132 K CB 0.014 32.497 32.500 -0.029 0.000 0.739 132 K HN 0.026 nan 8.250 nan 0.000 0.457 133 A N 0.623 123.397 122.820 -0.076 0.000 2.019 133 A HA -0.090 4.234 4.320 0.007 0.000 0.219 133 A C 2.169 179.693 177.584 -0.101 0.000 1.164 133 A CA 1.677 53.647 52.037 -0.113 0.000 0.644 133 A CB -0.546 18.358 19.000 -0.160 0.000 0.805 133 A HN 0.425 nan 8.150 nan 0.000 0.449 134 A N -0.794 121.983 122.820 -0.072 0.000 2.119 134 A HA 0.390 4.714 4.320 0.007 0.000 0.216 134 A C 2.245 179.799 177.584 -0.050 0.000 1.152 134 A CA 1.470 53.469 52.037 -0.062 0.000 0.708 134 A CB -0.488 18.488 19.000 -0.040 0.000 0.805 134 A HN 0.823 nan 8.150 nan 0.000 0.460 135 A N 0.018 122.813 122.820 -0.042 0.000 1.887 135 A HA 0.353 4.677 4.320 0.007 0.000 0.212 135 A C 1.393 178.958 177.584 -0.031 0.000 1.198 135 A CA 0.876 52.896 52.037 -0.030 0.000 0.628 135 A CB -1.233 17.756 19.000 -0.019 0.000 0.847 135 A HN 0.941 nan 8.150 nan 0.000 0.449 136 V N -1.869 118.024 119.914 -0.035 0.000 3.376 136 V HA 0.495 4.619 4.120 0.007 0.000 0.303 136 V C 0.061 176.128 176.094 -0.045 0.000 1.100 136 V CA -0.383 61.900 62.300 -0.028 0.000 1.126 136 V CB 0.929 32.740 31.823 -0.019 0.000 1.085 136 V HN 0.217 nan 8.190 nan 0.000 0.480 137 S N 2.758 118.438 115.700 -0.032 0.000 2.478 137 S HA 0.690 5.164 4.470 0.007 0.000 0.312 137 S C -0.419 174.160 174.600 -0.035 0.000 1.094 137 S CA -0.553 57.618 58.200 -0.049 0.000 1.081 137 S CB 1.159 64.334 63.200 -0.042 0.000 1.007 137 S HN 0.718 nan 8.310 nan 0.000 0.475 138 M N 3.460 123.019 119.600 -0.068 0.000 2.238 138 M HA 0.487 4.971 4.480 0.007 0.000 0.350 138 M C -0.545 175.721 176.300 -0.057 0.000 1.138 138 M CA 0.062 55.352 55.300 -0.016 0.000 1.040 138 M CB 1.365 33.924 32.600 -0.068 0.000 1.639 138 M HN 0.483 nan 8.290 nan 0.000 0.451 139 M N 2.152 121.735 119.600 -0.030 0.000 2.197 139 M HA 0.422 4.906 4.480 0.007 0.000 0.301 139 M C -1.384 174.768 176.300 -0.248 0.000 0.987 139 M CA -0.135 55.070 55.300 -0.159 0.000 0.921 139 M CB 1.659 34.181 32.600 -0.131 0.000 1.569 139 M HN 0.578 nan 8.290 nan 0.000 0.431 140 S N 4.581 120.078 115.700 -0.339 0.000 2.566 140 S HA 0.560 5.034 4.470 0.007 0.000 0.324 140 S C -0.976 173.383 174.600 -0.401 0.000 1.081 140 S CA -0.463 57.517 58.200 -0.365 0.000 1.105 140 S CB 0.479 63.524 63.200 -0.259 0.000 0.981 140 S HN 0.537 nan 8.310 nan 0.000 0.464 141 F N 2.527 122.278 119.950 -0.332 0.000 2.375 141 F HA 0.238 4.770 4.527 0.009 0.000 0.333 141 F C 1.940 177.605 175.800 -0.225 0.000 1.104 141 F CA -0.687 57.141 58.000 -0.287 0.000 1.149 141 F CB 0.890 39.691 39.000 -0.331 0.000 1.190 141 F HN 0.671 nan 8.300 nan 0.000 0.533 142 E N -0.541 119.650 120.200 -0.015 0.000 2.152 142 E HA -0.008 4.346 4.350 0.007 0.000 0.192 142 E C 0.531 177.106 176.600 -0.042 0.000 0.983 142 E CA 0.991 57.348 56.400 -0.071 0.000 0.818 142 E CB 0.188 29.827 29.700 -0.102 0.000 0.758 142 E HN 0.538 nan 8.360 nan 0.000 0.467 143 T N -0.842 113.707 114.554 -0.007 0.000 2.693 143 T HA 0.317 4.671 4.350 0.007 0.000 0.304 143 T C -1.924 172.745 174.700 -0.051 0.000 1.471 143 T CA -0.845 61.248 62.100 -0.012 0.000 0.993 143 T CB 1.037 69.911 68.868 0.011 0.000 1.554 143 T HN 0.105 nan 8.240 nan 0.000 0.496 144 L N 3.291 124.484 121.223 -0.051 0.000 2.410 144 L HA 0.397 4.741 4.340 0.007 0.000 0.273 144 L C -1.610 175.133 176.870 -0.211 0.000 1.152 144 L CA -1.176 53.597 54.840 -0.111 0.000 0.855 144 L CB 0.970 43.036 42.059 0.012 0.000 1.129 144 L HN 0.471 nan 8.230 nan 0.000 0.463 145 P HA -0.092 nan 4.420 nan 0.000 0.219 145 P C -0.971 175.961 177.300 -0.614 0.000 1.146 145 P CA 1.197 63.864 63.100 -0.723 0.000 0.808 145 P CB 0.058 30.986 31.700 -1.286 0.000 0.779 146 W N -1.369 119.969 121.300 0.063 0.000 2.864 146 W HA 0.672 5.337 4.660 0.008 0.000 0.343 146 W C -0.639 175.899 176.519 0.031 0.000 1.109 146 W CA -1.514 55.855 57.345 0.041 0.000 1.192 146 W CB 1.043 30.519 29.460 0.027 0.000 1.426 146 W HN -0.280 nan 8.180 nan 0.000 0.529 147 A N 2.551 125.527 122.820 0.260 0.000 2.310 147 A HA 0.631 4.955 4.320 0.007 0.000 0.300 147 A C -0.193 177.482 177.584 0.153 0.000 1.269 147 A CA -0.193 51.948 52.037 0.172 0.000 0.909 147 A CB -0.435 18.638 19.000 0.122 0.000 1.144 147 A HN 0.693 nan 8.150 nan 0.000 0.540 148 C N 1.590 120.966 119.300 0.125 0.000 2.797 148 C HA 0.933 5.397 4.460 0.007 0.000 0.306 148 C C -0.517 174.477 174.990 0.007 0.000 1.207 148 C CA -1.020 58.028 59.018 0.051 0.000 1.507 148 C CB 1.422 29.175 27.740 0.021 0.000 2.028 148 C HN 0.950 nan 8.230 nan 0.000 0.475 149 R N 1.653 122.134 120.500 -0.032 0.000 2.673 149 R HA 0.636 4.980 4.340 0.007 0.000 0.281 149 R C -1.108 175.134 176.300 -0.096 0.000 0.991 149 R CA -0.737 55.329 56.100 -0.056 0.000 0.896 149 R CB 1.621 31.900 30.300 -0.035 0.000 1.201 149 R HN 0.921 nan 8.270 nan 0.000 0.457 150 I N 4.505 124.988 120.570 -0.144 0.000 2.618 150 I HA -0.059 4.115 4.170 0.007 0.000 0.284 150 I C 1.310 177.363 176.117 -0.107 0.000 1.146 150 I CA 0.355 61.541 61.300 -0.190 0.000 1.425 150 I CB 0.763 38.575 38.000 -0.313 0.000 1.383 150 I HN 0.459 nan 8.210 nan 0.000 0.562 151 K N 4.327 124.675 120.400 -0.086 0.000 2.276 151 K HA 0.197 4.521 4.320 0.007 0.000 0.198 151 K C 0.178 176.757 176.600 -0.034 0.000 1.052 151 K CA 0.662 56.918 56.287 -0.050 0.000 0.984 151 K CB 0.411 32.887 32.500 -0.041 0.000 0.836 151 K HN 0.587 nan 8.250 nan 0.000 0.490 152 E N 0.170 120.347 120.200 -0.038 0.000 2.313 152 E HA 0.092 4.446 4.350 0.007 0.000 0.280 152 E C -1.523 175.072 176.600 -0.009 0.000 0.898 152 E CA -0.450 55.947 56.400 -0.004 0.000 0.803 152 E CB 0.953 30.651 29.700 -0.003 0.000 1.286 152 E HN -0.059 nan 8.360 nan 0.000 0.401 153 F N 3.930 123.814 119.950 -0.110 0.000 2.623 153 F HA 0.206 4.737 4.527 0.007 0.000 0.383 153 F C 1.415 177.135 175.800 -0.133 0.000 1.077 153 F CA 2.178 60.093 58.000 -0.141 0.000 1.268 153 F CB 0.553 39.479 39.000 -0.123 0.000 1.053 153 F HN 0.752 nan 8.300 nan 0.000 0.571 154 G N 5.273 113.365 108.800 -1.181 0.000 2.184 154 G HA2 -0.354 3.610 3.960 0.007 0.000 0.264 154 G HA3 -0.354 3.610 3.960 0.007 0.000 0.264 154 G C 0.860 175.474 174.900 -0.476 0.000 0.975 154 G CA 0.682 44.881 45.100 -1.502 0.000 0.642 154 G HN 0.993 nan 8.290 nan 0.000 0.536 155 R N -1.634 118.727 120.500 -0.230 0.000 2.599 155 R HA 0.356 4.700 4.340 0.007 0.000 0.248 155 R C 0.351 176.632 176.300 -0.032 0.000 0.970 155 R CA 0.221 56.286 56.100 -0.058 0.000 1.188 155 R CB 0.686 30.972 30.300 -0.025 0.000 1.736 155 R HN 0.232 nan 8.270 nan 0.000 0.504 156 K N 1.376 121.753 120.400 -0.038 0.000 2.565 156 K HA 0.437 4.761 4.320 0.007 0.000 0.251 156 K C -2.117 174.453 176.600 -0.050 0.000 0.956 156 K CA -0.625 55.641 56.287 -0.035 0.000 0.809 156 K CB 3.069 35.549 32.500 -0.033 0.000 1.267 156 K HN -0.031 nan 8.250 nan 0.000 0.438 157 V N 2.886 122.766 119.914 -0.057 0.000 2.841 157 V HA 0.469 4.593 4.120 0.007 0.000 0.310 157 V C -1.544 174.492 176.094 -0.096 0.000 1.090 157 V CA -0.493 61.754 62.300 -0.088 0.000 0.930 157 V CB 2.012 33.784 31.823 -0.085 0.000 1.014 157 V HN 0.875 nan 8.190 nan 0.000 0.425 158 E N 3.864 124.010 120.200 -0.090 0.000 2.176 158 E HA 0.553 4.907 4.350 0.007 0.000 0.267 158 E C -1.452 175.102 176.600 -0.076 0.000 0.893 158 E CA -0.641 55.714 56.400 -0.075 0.000 0.761 158 E CB 2.104 31.776 29.700 -0.047 0.000 1.133 158 E HN 0.574 nan 8.360 nan 0.000 0.409 159 V N 6.627 126.489 119.914 -0.087 0.000 2.372 159 V HA 0.009 4.133 4.120 0.007 0.000 0.261 159 V C 1.224 177.323 176.094 0.008 0.000 1.055 159 V CA -0.300 61.971 62.300 -0.049 0.000 0.930 159 V CB 0.821 32.590 31.823 -0.091 0.000 1.031 159 V HN 0.809 nan 8.190 nan 0.000 0.479 160 L N 4.025 125.271 121.223 0.037 0.000 2.217 160 L HA 0.261 4.605 4.340 0.007 0.000 0.211 160 L C 1.112 178.017 176.870 0.058 0.000 1.107 160 L CA 1.486 56.352 54.840 0.042 0.000 0.783 160 L CB -1.244 40.844 42.059 0.048 0.000 0.919 160 L HN 0.843 nan 8.230 nan 0.000 0.442 161 G N -1.736 107.120 108.800 0.092 0.000 2.519 161 G HA2 0.413 4.377 3.960 0.007 0.000 0.292 161 G HA3 0.413 4.377 3.960 0.007 0.000 0.292 161 G C -1.326 173.671 174.900 0.163 0.000 1.507 161 G CA -0.489 44.670 45.100 0.098 0.000 0.806 161 G HN -0.157 nan 8.290 nan 0.000 0.523 162 T N 2.034 116.673 114.554 0.142 0.000 2.841 162 T HA 0.474 4.828 4.350 0.007 0.000 0.283 162 T C 0.037 174.765 174.700 0.047 0.000 1.000 162 T CA -0.795 61.401 62.100 0.161 0.000 0.977 162 T CB 1.612 70.614 68.868 0.223 0.000 0.979 162 T HN 0.434 nan 8.240 nan 0.000 0.446 163 K N 1.804 122.202 120.400 -0.004 0.000 2.469 163 K HA 0.096 4.420 4.320 0.007 0.000 0.274 163 K C 1.438 178.011 176.600 -0.045 0.000 0.983 163 K CA 0.034 56.301 56.287 -0.033 0.000 0.974 163 K CB 0.704 33.178 32.500 -0.044 0.000 0.913 163 K HN 0.775 nan 8.250 nan 0.000 0.493 164 S N 0.346 116.020 115.700 -0.043 0.000 2.356 164 S HA -0.040 4.434 4.470 0.007 0.000 0.219 164 S C 1.175 175.745 174.600 -0.050 0.000 1.036 164 S CA 0.258 58.428 58.200 -0.050 0.000 0.965 164 S CB -0.365 62.806 63.200 -0.048 0.000 0.864 164 S HN 0.486 nan 8.310 nan 0.000 0.471 165 V N -0.563 119.348 119.914 -0.004 0.000 2.769 165 V HA 0.905 5.029 4.120 0.007 0.000 0.312 165 V C -0.878 175.270 176.094 0.090 0.000 1.058 165 V CA -1.113 61.213 62.300 0.043 0.000 0.952 165 V CB 1.351 33.230 31.823 0.093 0.000 1.019 165 V HN 0.349 nan 8.190 nan 0.000 0.445 166 L N 2.646 123.967 121.223 0.163 0.000 2.565 166 L HA 0.865 5.209 4.340 0.007 0.000 0.261 166 L C -0.182 176.823 176.870 0.224 0.000 0.932 166 L CA -0.070 54.907 54.840 0.228 0.000 0.878 166 L CB 1.705 43.974 42.059 0.350 0.000 1.333 166 L HN 1.246 nan 8.230 nan 0.000 0.409 167 A N 3.415 126.282 122.820 0.078 0.000 2.312 167 A HA 0.976 5.300 4.320 0.007 0.000 0.326 167 A C -0.674 176.740 177.584 -0.285 0.000 1.172 167 A CA 0.124 52.127 52.037 -0.056 0.000 0.821 167 A CB 1.229 20.203 19.000 -0.043 0.000 1.166 167 A HN 1.126 nan 8.150 nan 0.000 0.493 168 A N 1.605 124.126 122.820 -0.497 0.000 2.393 168 A HA 0.728 5.052 4.320 0.007 0.000 0.306 168 A C 0.116 177.404 177.584 -0.493 0.000 1.050 168 A CA 0.015 51.537 52.037 -0.859 0.000 0.724 168 A CB 1.059 18.974 19.000 -1.808 0.000 1.248 168 A HN 1.869 nan 8.150 nan 0.000 0.424 169 S N 1.310 116.775 115.700 -0.393 0.000 2.616 169 S HA 0.746 5.220 4.470 0.007 0.000 0.277 169 S C -0.591 173.865 174.600 -0.239 0.000 1.234 169 S CA -0.465 57.595 58.200 -0.234 0.000 1.028 169 S CB 1.211 64.332 63.200 -0.132 0.000 0.988 169 S HN 1.479 nan 8.310 nan 0.000 0.522 170 L N 2.317 123.437 121.223 -0.172 0.000 2.409 170 L HA 0.640 4.984 4.340 0.007 0.000 0.272 170 L C -1.438 175.342 176.870 -0.150 0.000 0.980 170 L CA -0.638 54.105 54.840 -0.162 0.000 0.826 170 L CB 1.529 43.503 42.059 -0.141 0.000 1.268 170 L HN 0.846 nan 8.230 nan 0.000 0.407 171 I N 4.897 125.356 120.570 -0.185 0.000 2.330 171 I HA 0.321 4.495 4.170 0.007 0.000 0.286 171 I C -0.203 175.827 176.117 -0.146 0.000 1.025 171 I CA -0.650 60.523 61.300 -0.212 0.000 1.197 171 I CB 0.977 38.758 38.000 -0.366 0.000 1.358 171 I HN 0.531 nan 8.210 nan 0.000 0.467 172 K N 4.497 124.834 120.400 -0.104 0.000 2.339 172 K HA 0.368 4.692 4.320 0.007 0.000 0.286 172 K C 0.606 177.163 176.600 -0.072 0.000 1.050 172 K CA -0.175 56.068 56.287 -0.073 0.000 0.956 172 K CB 1.083 33.553 32.500 -0.050 0.000 0.990 172 K HN 0.719 nan 8.250 nan 0.000 0.475 173 G N 0.384 109.147 108.800 -0.062 0.000 2.525 173 G HA2 0.053 4.017 3.960 0.007 0.000 0.287 173 G HA3 0.053 4.017 3.960 0.007 0.000 0.287 173 G C 0.988 175.866 174.900 -0.036 0.000 1.350 173 G CA -0.387 44.680 45.100 -0.055 0.000 1.039 173 G HN 0.647 nan 8.290 nan 0.000 0.513 174 T N -2.060 112.476 114.554 -0.030 0.000 2.896 174 T HA 0.267 4.621 4.350 0.007 0.000 0.263 174 T C 1.351 176.042 174.700 -0.015 0.000 1.050 174 T CA 0.964 63.053 62.100 -0.019 0.000 1.140 174 T CB -0.252 68.607 68.868 -0.015 0.000 0.877 174 T HN 0.830 nan 8.240 nan 0.000 0.457 175 A N 1.397 124.208 122.820 -0.015 0.000 2.407 175 A HA 0.452 4.776 4.320 0.007 0.000 0.248 175 A C 0.267 177.845 177.584 -0.009 0.000 1.082 175 A CA -0.589 51.443 52.037 -0.009 0.000 0.785 175 A CB 0.176 19.172 19.000 -0.007 0.000 1.020 175 A HN 0.425 nan 8.150 nan 0.000 0.489 176 K N 1.482 121.879 120.400 -0.005 0.000 2.285 176 K HA 0.293 4.617 4.320 0.007 0.000 0.286 176 K C 0.395 176.995 176.600 -0.001 0.000 1.072 176 K CA 0.076 56.361 56.287 -0.003 0.000 0.913 176 K CB 0.351 32.850 32.500 -0.001 0.000 1.067 176 K HN 0.901 nan 8.250 nan 0.000 0.479 177 T N -0.673 113.880 114.554 -0.002 0.000 2.884 177 T HA 0.335 4.689 4.350 0.007 0.000 0.277 177 T C 0.573 175.277 174.700 0.007 0.000 0.976 177 T CA -0.958 61.144 62.100 0.003 0.000 0.956 177 T CB 0.950 69.818 68.868 0.001 0.000 1.113 177 T HN 0.296 nan 8.240 nan 0.000 0.554 178 V N -0.752 119.169 119.914 0.012 0.000 2.963 178 V HA 0.282 4.406 4.120 0.007 0.000 0.306 178 V C 0.280 176.384 176.094 0.016 0.000 1.077 178 V CA -0.945 61.365 62.300 0.017 0.000 1.124 178 V CB -0.123 31.714 31.823 0.023 0.000 0.987 178 V HN 0.950 nan 8.190 nan 0.000 0.487 179 D N 4.566 124.978 120.400 0.019 0.000 2.426 179 D HA 0.161 4.805 4.640 0.007 0.000 0.261 179 D C -1.494 174.821 176.300 0.024 0.000 1.245 179 D CA -1.019 52.992 54.000 0.018 0.000 0.917 179 D CB 1.298 42.111 40.800 0.022 0.000 1.123 179 D HN 0.432 nan 8.370 nan 0.000 0.508 180 P HA -0.173 nan 4.420 nan 0.000 0.215 180 P C 1.429 178.745 177.300 0.026 0.000 1.157 180 P CA 0.588 63.690 63.100 0.003 0.000 0.874 180 P CB 0.155 31.833 31.700 -0.038 0.000 0.790 181 L N -0.334 120.906 121.223 0.028 0.000 2.023 181 L HA -0.131 4.213 4.340 0.007 0.000 0.205 181 L C 2.436 179.387 176.870 0.136 0.000 1.073 181 L CA 2.290 57.175 54.840 0.075 0.000 0.745 181 L CB -1.262 40.831 42.059 0.056 0.000 0.900 181 L HN -0.009 nan 8.230 nan 0.000 0.435 182 S N -2.600 113.157 115.700 0.095 0.000 2.383 182 S HA -0.167 4.307 4.470 0.007 0.000 0.227 182 S C 1.849 176.516 174.600 0.112 0.000 1.026 182 S CA 1.451 59.708 58.200 0.096 0.000 0.981 182 S CB -1.103 62.134 63.200 0.061 0.000 0.818 182 S HN 0.497 nan 8.310 nan 0.000 0.472 183 T N 3.090 117.704 114.554 0.100 0.000 2.777 183 T HA 0.117 4.471 4.350 0.007 0.000 0.266 183 T C 1.740 176.532 174.700 0.154 0.000 1.040 183 T CA 1.018 63.179 62.100 0.102 0.000 1.141 183 T CB -0.359 68.553 68.868 0.074 0.000 0.868 183 T HN 0.167 nan 8.240 nan 0.000 0.444 184 L N 1.050 122.384 121.223 0.185 0.000 2.093 184 L HA -0.050 4.294 4.340 0.007 0.000 0.208 184 L C 2.678 179.841 176.870 0.488 0.000 1.085 184 L CA 1.651 56.649 54.840 0.265 0.000 0.755 184 L CB -1.151 40.979 42.059 0.119 0.000 0.904 184 L HN 0.292 nan 8.230 nan 0.000 0.435 185 Q N -0.325 119.747 119.800 0.453 0.000 2.050 185 Q HA -0.236 4.108 4.340 0.007 0.000 0.202 185 Q C 2.196 178.315 176.000 0.197 0.000 0.980 185 Q CA 1.745 57.720 55.803 0.286 0.000 0.840 185 Q CB -0.333 28.504 28.738 0.164 0.000 0.898 185 Q HN 0.268 nan 8.270 nan 0.000 0.424 186 M N -0.264 119.436 119.600 0.167 0.000 2.106 186 M HA -0.198 4.286 4.480 0.007 0.000 0.259 186 M C 1.755 178.134 176.300 0.132 0.000 1.068 186 M CA 1.707 57.077 55.300 0.118 0.000 1.100 186 M CB -0.516 32.139 32.600 0.091 0.000 1.351 186 M HN 0.411 nan 8.290 nan 0.000 0.404 187 L N -1.011 120.322 121.223 0.184 0.000 2.093 187 L HA -0.227 4.117 4.340 0.007 0.000 0.208 187 L C 2.279 179.243 176.870 0.155 0.000 1.085 187 L CA 1.288 56.221 54.840 0.155 0.000 0.755 187 L CB -1.042 41.120 42.059 0.170 0.000 0.904 187 L HN 0.365 nan 8.230 nan 0.000 0.435 188 H N -0.509 118.662 119.070 0.168 0.000 2.502 188 H HA 0.152 4.713 4.556 0.008 0.000 0.283 188 H C 1.322 176.712 175.328 0.103 0.000 1.015 188 H CA 0.563 56.724 56.048 0.188 0.000 1.298 188 H CB 0.012 29.861 29.762 0.144 0.000 1.411 188 H HN 0.407 nan 8.280 nan 0.000 0.556 189 G N -0.395 108.493 108.800 0.146 0.000 2.508 189 G HA2 -0.217 3.747 3.960 0.007 0.000 0.220 189 G HA3 -0.217 3.747 3.960 0.007 0.000 0.220 189 G C 1.189 176.099 174.900 0.016 0.000 1.287 189 G CA 0.176 45.318 45.100 0.069 0.000 0.916 189 G HN 0.524 nan 8.290 nan 0.000 0.574 190 A N -0.412 122.409 122.820 0.001 0.000 1.969 190 A HA 0.396 4.720 4.320 0.007 0.000 0.218 190 A C 1.058 178.596 177.584 -0.078 0.000 1.169 190 A CA 2.410 54.427 52.037 -0.032 0.000 0.635 190 A CB -0.196 18.794 19.000 -0.017 0.000 0.810 190 A HN 0.718 nan 8.150 nan 0.000 0.445 191 E N -0.857 119.305 120.200 -0.064 0.000 2.317 191 E HA 0.432 4.786 4.350 0.007 0.000 0.270 191 E C -2.935 173.582 176.600 -0.137 0.000 0.885 191 E CA -2.415 53.916 56.400 -0.115 0.000 0.760 191 E CB 2.177 31.852 29.700 -0.042 0.000 1.227 191 E HN 0.061 nan 8.360 nan 0.000 0.434 192 P HA 0.052 nan 4.420 nan 0.000 0.276 192 P C -0.681 176.253 177.300 -0.610 0.000 1.244 192 P CA -0.630 62.247 63.100 -0.371 0.000 0.801 192 P CB 0.507 32.043 31.700 -0.274 0.000 1.006 193 V N -0.707 119.011 119.914 -0.328 0.000 2.439 193 V HA 0.300 4.424 4.120 0.007 0.000 0.271 193 V C -0.387 175.623 176.094 -0.140 0.000 1.040 193 V CA -0.241 61.904 62.300 -0.258 0.000 1.002 193 V CB -1.248 30.511 31.823 -0.107 0.000 1.000 193 V HN 0.138 nan 8.190 nan 0.000 0.477 194 F N 5.453 125.398 119.950 -0.009 0.000 2.410 194 F HA 0.692 5.223 4.527 0.006 0.000 0.348 194 F C 0.811 176.604 175.800 -0.012 0.000 1.106 194 F CA -0.770 57.233 58.000 0.005 0.000 1.163 194 F CB 1.096 40.119 39.000 0.038 0.000 1.129 194 F HN 0.744 nan 8.300 nan 0.000 0.516 195 R N 2.299 122.909 120.500 0.183 0.000 2.803 195 R HA 0.759 5.103 4.340 0.007 0.000 0.276 195 R C -1.845 174.442 176.300 -0.020 0.000 0.978 195 R CA -1.100 55.040 56.100 0.067 0.000 0.939 195 R CB 1.297 31.631 30.300 0.056 0.000 1.179 195 R HN 0.399 nan 8.270 nan 0.000 0.472 196 L N 2.326 123.525 121.223 -0.039 0.000 2.331 196 L HA 0.415 4.759 4.340 0.007 0.000 0.278 196 L C 0.261 177.091 176.870 -0.067 0.000 1.106 196 L CA 0.170 54.956 54.840 -0.090 0.000 0.824 196 L CB 1.152 43.169 42.059 -0.070 0.000 1.142 196 L HN 0.948 nan 8.230 nan 0.000 0.443 197 A N 4.447 127.207 122.820 -0.100 0.000 2.327 197 A HA 0.272 4.596 4.320 0.007 0.000 0.255 197 A C 1.181 178.749 177.584 -0.027 0.000 1.099 197 A CA -0.081 51.920 52.037 -0.060 0.000 0.801 197 A CB 0.268 19.214 19.000 -0.090 0.000 1.062 197 A HN 0.854 nan 8.150 nan 0.000 0.496 198 K N -0.786 119.620 120.400 0.010 0.000 2.076 198 K HA 0.005 4.329 4.320 0.007 0.000 0.204 198 K C 0.513 177.177 176.600 0.105 0.000 1.051 198 K CA 1.088 57.402 56.287 0.046 0.000 0.949 198 K CB 0.008 32.538 32.500 0.051 0.000 0.726 198 K HN 0.738 nan 8.250 nan 0.000 0.443 199 H N -1.536 117.519 119.070 -0.025 0.000 3.012 199 H HA 0.023 4.584 4.556 0.009 0.000 0.367 199 H C -0.038 175.275 175.328 -0.026 0.000 1.211 199 H CA -0.618 55.422 56.048 -0.013 0.000 1.139 199 H CB 1.458 31.182 29.762 -0.064 0.000 1.838 199 H HN -0.027 nan 8.280 nan 0.000 0.550 200 F N 2.226 121.893 119.950 -0.472 0.000 2.259 200 F HA 0.082 4.613 4.527 0.007 0.000 0.298 200 F C 1.311 177.061 175.800 -0.084 0.000 1.088 200 F CA 0.558 58.390 58.000 -0.279 0.000 1.358 200 F CB -0.381 38.410 39.000 -0.348 0.000 1.040 200 F HN 0.327 nan 8.300 nan 0.000 0.505 201 L N 0.635 121.428 121.223 -0.717 0.000 2.217 201 L HA -0.084 4.260 4.340 0.007 0.000 0.211 201 L C 2.701 179.510 176.870 -0.103 0.000 1.107 201 L CA 1.376 55.981 54.840 -0.393 0.000 0.783 201 L CB -0.669 41.187 42.059 -0.337 0.000 0.919 201 L HN 0.366 nan 8.230 nan 0.000 0.442 202 E N 0.586 120.771 120.200 -0.026 0.000 2.051 202 E HA -0.317 4.037 4.350 0.007 0.000 0.192 202 E C 2.215 178.760 176.600 -0.091 0.000 0.991 202 E CA 1.569 57.946 56.400 -0.038 0.000 0.799 202 E CB -0.062 29.639 29.700 0.002 0.000 0.748 202 E HN 0.246 nan 8.360 nan 0.000 0.449 203 M N 1.072 120.617 119.600 -0.093 0.000 2.108 203 M HA -0.133 4.351 4.480 0.007 0.000 0.261 203 M C 2.181 178.406 176.300 -0.125 0.000 1.066 203 M CA 1.289 56.514 55.300 -0.125 0.000 1.107 203 M CB -0.429 32.106 32.600 -0.109 0.000 1.356 203 M HN 0.320 nan 8.290 nan 0.000 0.406 204 L N -0.015 121.162 121.223 -0.076 0.000 2.017 204 L HA -0.182 4.162 4.340 0.007 0.000 0.208 204 L C 2.250 179.102 176.870 -0.030 0.000 1.073 204 L CA 1.790 56.619 54.840 -0.019 0.000 0.745 204 L CB -0.423 41.658 42.059 0.037 0.000 0.894 204 L HN 0.562 nan 8.230 nan 0.000 0.432 205 I N -4.106 116.438 120.570 -0.042 0.000 2.584 205 I HA -0.134 4.040 4.170 0.007 0.000 0.255 205 I C 1.950 177.884 176.117 -0.305 0.000 1.145 205 I CA 0.577 61.824 61.300 -0.088 0.000 1.462 205 I CB -0.405 37.638 38.000 0.071 0.000 1.102 205 I HN 0.183 nan 8.210 nan 0.000 0.433 206 M N 1.662 121.028 119.600 -0.391 0.000 2.700 206 M HA -0.016 4.468 4.480 0.007 0.000 0.249 206 M C 1.982 177.773 176.300 -0.847 0.000 1.082 206 M CA 0.672 55.509 55.300 -0.772 0.000 1.077 206 M CB -1.101 31.174 32.600 -0.541 0.000 1.477 206 M HN 0.285 nan 8.290 nan 0.000 0.529 207 S N -0.377 115.024 115.700 -0.499 0.000 2.419 207 S HA -0.121 4.353 4.470 0.007 0.000 0.233 207 S C -0.050 174.312 174.600 -0.397 0.000 1.016 207 S CA 0.239 58.220 58.200 -0.365 0.000 0.974 207 S CB -0.396 62.698 63.200 -0.177 0.000 0.786 207 S HN 0.529 nan 8.310 nan 0.000 0.492 208 Y N 1.056 121.096 120.300 -0.434 0.000 3.078 208 Y HA -0.230 4.323 4.550 0.005 0.000 0.202 208 Y C 1.401 176.794 175.900 -0.844 0.000 1.322 208 Y CA -0.194 57.430 58.100 -0.793 0.000 1.118 208 Y CB -3.008 34.894 38.460 -0.930 0.000 1.343 208 Y HN 0.119 nan 8.280 nan 0.000 0.499 209 S N -0.443 115.086 115.700 -0.285 0.000 2.493 209 S HA -0.167 4.307 4.470 0.007 0.000 0.243 209 S C 1.612 176.199 174.600 -0.022 0.000 0.991 209 S CA 1.233 59.378 58.200 -0.092 0.000 0.957 209 S CB -0.482 62.739 63.200 0.034 0.000 0.756 209 S HN 0.670 nan 8.310 nan 0.000 0.521 210 F N -0.233 119.733 119.950 0.028 0.000 2.615 210 F HA 0.191 4.722 4.527 0.006 0.000 0.297 210 F C 1.761 177.587 175.800 0.045 0.000 1.124 210 F CA -0.145 57.879 58.000 0.041 0.000 1.451 210 F CB -1.074 37.922 39.000 -0.006 0.000 1.103 210 F HN -0.060 nan 8.300 nan 0.000 0.569 211 V N 1.670 121.366 119.914 -0.364 0.000 2.220 211 V HA -0.327 3.797 4.120 0.007 0.000 0.246 211 V C 2.739 178.783 176.094 -0.083 0.000 1.049 211 V CA 2.497 64.655 62.300 -0.237 0.000 1.003 211 V CB -0.912 30.662 31.823 -0.415 0.000 0.634 211 V HN 0.431 nan 8.190 nan 0.000 0.444 212 H N -0.345 118.797 119.070 0.119 0.000 2.357 212 H HA -0.053 4.508 4.556 0.007 0.000 0.301 212 H C 0.054 175.506 175.328 0.207 0.000 1.082 212 H CA 1.882 58.041 56.048 0.184 0.000 1.342 212 H CB -1.864 28.100 29.762 0.337 0.000 1.389 212 H HN 0.418 nan 8.280 nan 0.000 0.511 213 P HA -0.078 nan 4.420 nan 0.000 0.219 213 P C 1.377 178.878 177.300 0.334 0.000 1.146 213 P CA 1.669 65.007 63.100 0.396 0.000 0.808 213 P CB -0.032 31.877 31.700 0.349 0.000 0.779 214 A N -0.858 122.095 122.820 0.221 0.000 1.898 214 A HA -0.085 4.239 4.320 0.007 0.000 0.214 214 A C 2.132 179.756 177.584 0.068 0.000 1.183 214 A CA 1.028 53.160 52.037 0.158 0.000 0.622 214 A CB -1.417 17.683 19.000 0.165 0.000 0.824 214 A HN 0.094 nan 8.150 nan 0.000 0.444 215 I N -0.329 120.205 120.570 -0.059 0.000 2.286 215 I HA -0.229 3.945 4.170 0.007 0.000 0.248 215 I C 2.261 178.279 176.117 -0.165 0.000 1.115 215 I CA 0.964 62.086 61.300 -0.296 0.000 1.392 215 I CB -0.208 37.318 38.000 -0.791 0.000 1.065 215 I HN 0.264 nan 8.210 nan 0.000 0.418 216 L N -0.750 120.531 121.223 0.096 0.000 2.156 216 L HA -0.172 4.172 4.340 0.007 0.000 0.208 216 L C 2.410 179.474 176.870 0.325 0.000 1.095 216 L CA 1.077 56.179 54.840 0.436 0.000 0.770 216 L CB -0.390 42.103 42.059 0.722 0.000 0.914 216 L HN 0.206 nan 8.230 nan 0.000 0.439 217 F N 0.538 120.406 119.950 -0.136 0.000 2.206 217 F HA -0.003 4.528 4.527 0.007 0.000 0.298 217 F C 2.194 177.733 175.800 -0.434 0.000 1.090 217 F CA 1.203 58.776 58.000 -0.712 0.000 1.323 217 F CB -0.410 38.170 39.000 -0.699 0.000 1.028 217 F HN -0.038 nan 8.300 nan 0.000 0.492 218 G N -0.271 108.394 108.800 -0.226 0.000 2.470 218 G HA2 -0.278 3.686 3.960 0.007 0.000 0.220 218 G HA3 -0.278 3.686 3.960 0.007 0.000 0.220 218 G C 1.662 176.308 174.900 -0.424 0.000 1.121 218 G CA 0.914 45.841 45.100 -0.289 0.000 0.766 218 G HN 0.312 nan 8.290 nan 0.000 0.553 219 R N -1.132 119.041 120.500 -0.544 0.000 2.167 219 R HA 0.186 4.530 4.340 0.007 0.000 0.201 219 R C 1.154 176.894 176.300 -0.934 0.000 1.024 219 R CA 0.347 55.906 56.100 -0.902 0.000 1.053 219 R CB -0.149 29.325 30.300 -1.377 0.000 0.987 219 R HN 0.462 nan 8.270 nan 0.000 0.493 220 W N -0.931 120.253 121.300 -0.192 0.000 2.862 220 W HA 0.446 5.110 4.660 0.007 0.000 0.376 220 W C 1.393 177.913 176.519 0.000 0.000 1.028 220 W CA -0.267 57.070 57.345 -0.014 0.000 1.757 220 W CB 0.381 29.951 29.460 0.184 0.000 1.128 220 W HN 0.142 nan 8.180 nan 0.000 0.566 221 G N 1.478 110.028 108.800 -0.416 0.000 2.587 221 G HA2 -0.280 3.684 3.960 0.007 0.000 0.217 221 G HA3 -0.280 3.684 3.960 0.007 0.000 0.217 221 G C 1.157 175.921 174.900 -0.226 0.000 1.240 221 G CA 1.496 46.034 45.100 -0.937 0.000 0.794 221 G HN 0.212 nan 8.290 nan 0.000 0.580 222 S N -0.896 114.722 115.700 -0.137 0.000 2.835 222 S HA 0.302 4.776 4.470 0.007 0.000 0.194 222 S C -0.632 174.075 174.600 0.178 0.000 1.364 222 S CA -0.909 57.319 58.200 0.047 0.000 1.167 222 S CB 0.001 63.190 63.200 -0.019 0.000 1.223 222 S HN 0.387 nan 8.310 nan 0.000 0.512 223 W N 4.076 125.450 121.300 0.123 0.000 2.311 223 W HA 0.352 5.016 4.660 0.007 0.000 0.310 223 W C 0.215 176.820 176.519 0.143 0.000 1.274 223 W CA -0.828 56.631 57.345 0.190 0.000 1.215 223 W CB 0.656 30.348 29.460 0.387 0.000 1.227 223 W HN 0.538 nan 8.180 nan 0.000 0.523 224 D N 2.592 122.851 120.400 -0.236 0.000 2.269 224 D HA 0.073 4.717 4.640 0.007 0.000 0.208 224 D C 1.743 177.660 176.300 -0.638 0.000 0.963 224 D CA 1.252 55.058 54.000 -0.323 0.000 0.864 224 D CB -0.266 40.439 40.800 -0.158 0.000 0.936 224 D HN 0.720 nan 8.370 nan 0.000 0.505 225 G N -0.672 107.289 108.800 -1.399 0.000 2.253 225 G HA2 -0.220 3.744 3.960 0.007 0.000 0.209 225 G HA3 -0.220 3.744 3.960 0.007 0.000 0.209 225 G C 0.019 174.547 174.900 -0.620 0.000 0.997 225 G CA -0.236 44.025 45.100 -1.400 0.000 0.640 225 G HN 0.239 nan 8.290 nan 0.000 0.496 226 K N 2.308 122.527 120.400 -0.302 0.000 2.401 226 K HA 0.384 4.708 4.320 0.007 0.000 0.278 226 K C -2.009 174.773 176.600 0.303 0.000 1.018 226 K CA -1.450 54.851 56.287 0.023 0.000 0.981 226 K CB 1.021 33.542 32.500 0.034 0.000 0.933 226 K HN 0.329 nan 8.250 nan 0.000 0.477 227 P HA 0.101 nan 4.420 nan 0.000 0.274 227 P C -0.234 177.203 177.300 0.228 0.000 1.256 227 P CA -0.471 62.789 63.100 0.266 0.000 0.795 227 P CB 0.626 32.417 31.700 0.151 0.000 1.038 228 V N -3.563 116.465 119.914 0.190 0.000 2.919 228 V HA 0.426 4.550 4.120 0.007 0.000 0.316 228 V C -1.976 174.175 176.094 0.095 0.000 1.077 228 V CA -2.319 60.069 62.300 0.147 0.000 0.977 228 V CB 0.840 32.765 31.823 0.171 0.000 1.039 228 V HN 0.274 nan 8.190 nan 0.000 0.441 229 P HA -0.055 nan 4.420 nan 0.000 0.205 229 P C 0.255 177.586 177.300 0.051 0.000 1.193 229 P CA 1.345 64.478 63.100 0.055 0.000 0.929 229 P CB 0.066 31.794 31.700 0.046 0.000 0.772 230 E N -0.661 119.570 120.200 0.052 0.000 2.259 230 E HA 0.603 4.957 4.350 0.007 0.000 0.257 230 E C -0.750 175.890 176.600 0.068 0.000 0.998 230 E CA -1.365 55.067 56.400 0.052 0.000 0.866 230 E CB 0.877 30.605 29.700 0.047 0.000 1.220 230 E HN -0.013 nan 8.360 nan 0.000 0.415 231 A N 2.103 124.967 122.820 0.073 0.000 2.491 231 A HA 0.257 4.581 4.320 0.007 0.000 0.261 231 A C -1.954 175.705 177.584 0.125 0.000 1.101 231 A CA -1.097 51.005 52.037 0.108 0.000 0.772 231 A CB -0.611 18.452 19.000 0.105 0.000 1.043 231 A HN 0.445 nan 8.150 nan 0.000 0.501 232 P HA 0.189 nan 4.420 nan 0.000 0.271 232 P C -0.301 177.127 177.300 0.214 0.000 1.218 232 P CA -0.187 62.962 63.100 0.083 0.000 0.780 232 P CB 0.529 32.171 31.700 -0.096 0.000 0.901 233 L N 2.604 123.912 121.223 0.143 0.000 2.525 233 L HA -0.046 4.298 4.340 0.007 0.000 0.278 233 L C 1.806 178.803 176.870 0.211 0.000 1.218 233 L CA 0.001 54.939 54.840 0.164 0.000 0.878 233 L CB -0.328 41.785 42.059 0.090 0.000 1.127 233 L HN 0.366 nan 8.230 nan 0.000 0.492 234 F N 2.501 122.416 119.950 -0.058 0.000 2.012 234 F HA -0.129 4.402 4.527 0.006 0.000 0.289 234 F C 1.846 177.435 175.800 -0.352 0.000 1.207 234 F CA 1.059 58.801 58.000 -0.431 0.000 1.144 234 F CB -0.413 38.203 39.000 -0.639 0.000 0.992 234 F HN 0.338 nan 8.300 nan 0.000 0.485 235 Y N 0.649 120.837 120.300 -0.186 0.000 2.165 235 Y HA -0.234 4.320 4.550 0.007 0.000 0.286 235 Y C 2.496 178.232 175.900 -0.273 0.000 1.155 235 Y CA 1.857 59.724 58.100 -0.388 0.000 1.164 235 Y CB -0.883 37.143 38.460 -0.723 0.000 0.978 235 Y HN 0.284 nan 8.280 nan 0.000 0.513 236 Q N -0.768 119.045 119.800 0.021 0.000 2.435 236 Q HA 0.012 4.356 4.340 0.007 0.000 0.207 236 Q C 1.877 177.817 176.000 -0.099 0.000 0.956 236 Q CA 0.734 56.516 55.803 -0.036 0.000 0.917 236 Q CB -0.054 28.707 28.738 0.038 0.000 0.997 236 Q HN 0.541 nan 8.270 nan 0.000 0.497 237 G N 1.552 110.296 108.800 -0.093 0.000 3.233 237 G HA2 0.189 4.153 3.960 0.007 0.000 0.227 237 G HA3 0.189 4.153 3.960 0.007 0.000 0.227 237 G C 0.588 175.394 174.900 -0.157 0.000 1.175 237 G CA -0.349 44.689 45.100 -0.102 0.000 0.781 237 G HN 0.295 nan 8.290 nan 0.000 0.542 238 I N -0.336 120.118 120.570 -0.192 0.000 2.575 238 I HA 0.403 4.577 4.170 0.007 0.000 0.285 238 I C -0.108 175.980 176.117 -0.049 0.000 1.085 238 I CA -1.178 60.018 61.300 -0.172 0.000 1.403 238 I CB 0.926 38.810 38.000 -0.194 0.000 1.409 238 I HN -0.031 nan 8.210 nan 0.000 0.557 239 D N 3.953 124.346 120.400 -0.012 0.000 2.432 239 D HA 0.054 4.698 4.640 0.007 0.000 0.258 239 D C 0.667 177.053 176.300 0.143 0.000 1.146 239 D CA -0.468 53.585 54.000 0.088 0.000 1.015 239 D CB 0.966 41.742 40.800 -0.039 0.000 1.107 239 D HN 0.730 nan 8.370 nan 0.000 0.529 240 Q N 0.526 120.325 119.800 -0.002 0.000 2.096 240 Q HA -0.133 4.211 4.340 0.007 0.000 0.204 240 Q C 1.964 177.943 176.000 -0.034 0.000 0.982 240 Q CA 2.657 58.399 55.803 -0.102 0.000 0.850 240 Q CB -0.909 27.667 28.738 -0.270 0.000 0.901 240 Q HN 0.626 nan 8.270 nan 0.000 0.422 241 A N -1.011 121.781 122.820 -0.046 0.000 2.024 241 A HA -0.191 4.133 4.320 0.007 0.000 0.220 241 A C 2.140 179.715 177.584 -0.015 0.000 1.164 241 A CA 1.975 53.990 52.037 -0.037 0.000 0.643 241 A CB -0.722 18.246 19.000 -0.053 0.000 0.806 241 A HN 0.508 nan 8.150 nan 0.000 0.451 242 T N -0.398 114.149 114.554 -0.012 0.000 2.937 242 T HA 0.203 4.557 4.350 0.007 0.000 0.260 242 T C 2.233 176.938 174.700 0.008 0.000 1.051 242 T CA 0.938 63.033 62.100 -0.007 0.000 1.141 242 T CB -0.280 68.558 68.868 -0.051 0.000 0.879 242 T HN 0.555 nan 8.240 nan 0.000 0.459 243 A N 2.153 124.992 122.820 0.031 0.000 1.972 243 A HA -0.143 4.181 4.320 0.007 0.000 0.219 243 A C 1.984 179.571 177.584 0.005 0.000 1.169 243 A CA 1.546 53.603 52.037 0.033 0.000 0.635 243 A CB -0.483 18.576 19.000 0.100 0.000 0.810 243 A HN 0.333 nan 8.150 nan 0.000 0.446 244 D N -1.083 119.313 120.400 -0.007 0.000 2.194 244 D HA -0.077 4.567 4.640 0.007 0.000 0.204 244 D C 1.785 178.067 176.300 -0.031 0.000 0.964 244 D CA 1.431 55.416 54.000 -0.025 0.000 0.846 244 D CB -0.310 40.473 40.800 -0.029 0.000 0.962 244 D HN 0.446 nan 8.370 nan 0.000 0.490 245 M N 0.372 119.962 119.600 -0.017 0.000 2.175 245 M HA -0.037 4.447 4.480 0.007 0.000 0.264 245 M C 1.768 178.033 176.300 -0.059 0.000 1.063 245 M CA 1.227 56.512 55.300 -0.025 0.000 1.119 245 M CB -0.301 32.312 32.600 0.022 0.000 1.377 245 M HN -0.081 nan 8.290 nan 0.000 0.415 246 L N -1.115 120.100 121.223 -0.014 0.000 2.056 246 L HA -0.163 4.181 4.340 0.007 0.000 0.207 246 L C 2.157 178.974 176.870 -0.089 0.000 1.078 246 L CA 1.600 56.451 54.840 0.019 0.000 0.749 246 L CB -1.032 41.097 42.059 0.117 0.000 0.901 246 L HN 0.298 nan 8.230 nan 0.000 0.433 247 T N -0.153 114.368 114.554 -0.055 0.000 2.746 247 T HA -0.167 4.187 4.350 0.007 0.000 0.267 247 T C 1.973 176.607 174.700 -0.110 0.000 1.039 247 T CA 1.280 63.346 62.100 -0.057 0.000 1.142 247 T CB -0.262 68.585 68.868 -0.035 0.000 0.866 247 T HN 0.429 nan 8.240 nan 0.000 0.444 248 A N 0.380 123.126 122.820 -0.124 0.000 1.972 248 A HA -0.092 4.232 4.320 0.007 0.000 0.219 248 A C 2.614 180.077 177.584 -0.202 0.000 1.169 248 A CA 1.290 53.253 52.037 -0.124 0.000 0.635 248 A CB -1.147 17.797 19.000 -0.093 0.000 0.810 248 A HN 0.635 nan 8.150 nan 0.000 0.446 249 C N -1.541 117.523 119.300 -0.394 0.000 2.467 249 C HA 0.038 4.502 4.460 0.007 0.000 0.279 249 C C 3.241 177.784 174.990 -0.746 0.000 1.347 249 C CA 1.023 59.624 59.018 -0.694 0.000 1.748 249 C CB -0.852 26.123 27.740 -1.275 0.000 1.977 249 C HN 0.682 nan 8.230 nan 0.000 0.501 250 S N 1.558 116.906 115.700 -0.586 0.000 2.383 250 S HA -0.130 4.344 4.470 0.007 0.000 0.227 250 S C 1.709 176.297 174.600 -0.021 0.000 1.026 250 S CA 1.532 59.635 58.200 -0.161 0.000 0.981 250 S CB -0.383 62.797 63.200 -0.033 0.000 0.818 250 S HN 0.611 nan 8.310 nan 0.000 0.472 251 N N 1.438 120.108 118.700 -0.050 0.000 2.188 251 N HA -0.047 4.697 4.740 0.007 0.000 0.184 251 N C 1.644 177.170 175.510 0.027 0.000 1.018 251 N CA 1.224 54.277 53.050 0.005 0.000 0.858 251 N CB -0.469 38.012 38.487 -0.010 0.000 0.989 251 N HN 0.619 nan 8.380 nan 0.000 0.426 252 E N -0.118 120.085 120.200 0.006 0.000 2.204 252 E HA -0.044 4.310 4.350 0.007 0.000 0.194 252 E C 1.824 178.559 176.600 0.225 0.000 0.989 252 E CA 0.468 56.921 56.400 0.088 0.000 0.824 252 E CB 0.034 29.782 29.700 0.080 0.000 0.756 252 E HN 0.310 nan 8.360 nan 0.000 0.477 253 C N 0.824 120.237 119.300 0.188 0.000 2.446 253 C HA -0.086 4.378 4.460 0.007 0.000 0.277 253 C C 2.340 177.456 174.990 0.210 0.000 1.275 253 C CA 0.632 59.803 59.018 0.256 0.000 1.727 253 C CB -0.489 27.358 27.740 0.179 0.000 2.010 253 C HN 0.384 nan 8.230 nan 0.000 0.486 254 K N 0.614 121.102 120.400 0.147 0.000 2.097 254 K HA -0.135 4.189 4.320 0.007 0.000 0.206 254 K C 1.516 178.169 176.600 0.089 0.000 1.049 254 K CA 1.403 57.756 56.287 0.111 0.000 0.933 254 K CB -0.232 32.326 32.500 0.096 0.000 0.717 254 K HN 0.506 nan 8.250 nan 0.000 0.442 255 D N 0.528 120.982 120.400 0.089 0.000 2.092 255 D HA -0.146 4.498 4.640 0.007 0.000 0.193 255 D C 1.994 178.326 176.300 0.053 0.000 0.994 255 D CA 1.136 55.172 54.000 0.061 0.000 0.828 255 D CB -0.324 40.507 40.800 0.052 0.000 0.963 255 D HN -0.060 nan 8.370 nan 0.000 0.450 256 V N 1.559 121.524 119.914 0.085 0.000 2.343 256 V HA -0.216 3.908 4.120 0.007 0.000 0.247 256 V C 2.562 178.683 176.094 0.045 0.000 1.051 256 V CA 1.722 64.051 62.300 0.048 0.000 1.036 256 V CB -0.855 31.002 31.823 0.057 0.000 0.654 256 V HN 0.175 nan 8.190 nan 0.000 0.451 257 A N 0.493 123.359 122.820 0.076 0.000 1.940 257 A HA -0.229 4.095 4.320 0.007 0.000 0.219 257 A C 2.080 179.666 177.584 0.004 0.000 1.176 257 A CA 2.079 54.136 52.037 0.035 0.000 0.631 257 A CB -0.597 18.433 19.000 0.052 0.000 0.814 257 A HN 0.599 nan 8.150 nan 0.000 0.446 258 N N 0.238 118.949 118.700 0.017 0.000 2.216 258 N HA -0.026 4.718 4.740 0.007 0.000 0.183 258 N C 1.897 177.404 175.510 -0.006 0.000 1.017 258 N CA 1.382 54.435 53.050 0.006 0.000 0.861 258 N CB -0.555 37.942 38.487 0.017 0.000 0.986 258 N HN 0.453 nan 8.380 nan 0.000 0.428 259 A N 1.303 124.119 122.820 -0.006 0.000 1.902 259 A HA -0.057 4.267 4.320 0.007 0.000 0.217 259 A C 2.292 179.862 177.584 -0.024 0.000 1.181 259 A CA 0.909 52.937 52.037 -0.014 0.000 0.623 259 A CB -0.631 18.359 19.000 -0.017 0.000 0.818 259 A HN 0.196 nan 8.150 nan 0.000 0.443 260 I N -0.797 119.753 120.570 -0.033 0.000 2.252 260 I HA -0.277 3.897 4.170 0.007 0.000 0.245 260 I C 2.670 178.750 176.117 -0.062 0.000 1.102 260 I CA 1.398 62.667 61.300 -0.051 0.000 1.385 260 I CB -0.301 37.655 38.000 -0.074 0.000 1.064 260 I HN 0.323 nan 8.210 nan 0.000 0.414 261 M N 0.147 119.710 119.600 -0.063 0.000 2.229 261 M HA -0.151 4.333 4.480 0.007 0.000 0.264 261 M C 2.491 178.770 176.300 -0.035 0.000 1.063 261 M CA 1.706 56.971 55.300 -0.059 0.000 1.114 261 M CB -0.439 32.131 32.600 -0.050 0.000 1.387 261 M HN 0.327 nan 8.290 nan 0.000 0.420 262 A N 0.427 123.231 122.820 -0.025 0.000 1.854 262 A HA 0.043 4.367 4.320 0.007 0.000 0.214 262 A C 2.361 179.936 177.584 -0.015 0.000 1.192 262 A CA 1.687 53.715 52.037 -0.016 0.000 0.611 262 A CB -0.903 18.090 19.000 -0.012 0.000 0.832 262 A HN 0.453 nan 8.150 nan 0.000 0.442 263 A N -1.532 121.277 122.820 -0.018 0.000 1.969 263 A HA 0.023 4.347 4.320 0.007 0.000 0.218 263 A C 0.974 178.551 177.584 -0.011 0.000 1.169 263 A CA 1.386 53.414 52.037 -0.014 0.000 0.635 263 A CB -0.698 18.293 19.000 -0.015 0.000 0.810 263 A HN 0.702 nan 8.150 nan 0.000 0.445 264 C N 0.233 119.522 119.300 -0.018 0.000 2.978 264 C HA 0.486 4.950 4.460 0.007 0.000 0.274 264 C C -2.857 172.120 174.990 -0.021 0.000 1.087 264 C CA -1.749 57.261 59.018 -0.012 0.000 1.453 264 C CB 0.428 28.164 27.740 -0.006 0.000 1.838 264 C HN 0.273 nan 8.230 nan 0.000 0.470 265 P HA 0.408 nan 4.420 nan 0.000 0.272 265 P C 1.007 178.303 177.300 -0.007 0.000 1.223 265 P CA 1.319 64.411 63.100 -0.014 0.000 0.784 265 P CB 0.582 32.279 31.700 -0.005 0.000 0.923 266 G N 0.858 109.653 108.800 -0.008 0.000 2.194 266 G HA2 -0.196 3.768 3.960 0.007 0.000 0.236 266 G HA3 -0.196 3.768 3.960 0.007 0.000 0.236 266 G C 0.020 174.923 174.900 0.004 0.000 0.987 266 G CA -0.460 44.644 45.100 0.006 0.000 0.635 266 G HN 0.608 nan 8.290 nan 0.000 0.520 267 N N 1.620 120.293 118.700 -0.046 0.000 2.589 267 N HA 0.292 5.036 4.740 0.007 0.000 0.232 267 N C -1.401 174.001 175.510 -0.180 0.000 1.015 267 N CA -0.384 52.578 53.050 -0.147 0.000 0.931 267 N CB 1.249 39.570 38.487 -0.277 0.000 1.150 267 N HN 0.205 nan 8.380 nan 0.000 0.512 268 D N 2.806 123.152 120.400 -0.090 0.000 2.359 268 D HA 0.078 4.722 4.640 0.007 0.000 0.250 268 D C -0.021 176.233 176.300 -0.076 0.000 1.264 268 D CA -0.189 53.779 54.000 -0.053 0.000 0.911 268 D CB 0.588 41.393 40.800 0.008 0.000 1.056 268 D HN 0.301 nan 8.370 nan 0.000 0.499 269 L N 2.903 124.067 121.223 -0.099 0.000 3.110 269 L HA 0.108 4.452 4.340 0.007 0.000 0.266 269 L C 1.709 178.566 176.870 -0.021 0.000 1.257 269 L CA 0.004 54.797 54.840 -0.078 0.000 1.038 269 L CB 0.193 42.174 42.059 -0.131 0.000 1.395 269 L HN 0.344 nan 8.230 nan 0.000 0.566 270 S N -3.375 112.322 115.700 -0.004 0.000 2.603 270 S HA 0.034 4.508 4.470 0.007 0.000 0.220 270 S C 0.995 175.617 174.600 0.036 0.000 0.967 270 S CA 0.214 58.424 58.200 0.017 0.000 0.920 270 S CB -0.094 63.116 63.200 0.017 0.000 0.773 270 S HN 0.262 nan 8.310 nan 0.000 0.529 271 D N 1.139 121.560 120.400 0.036 0.000 2.402 271 D HA 0.255 4.899 4.640 0.007 0.000 0.216 271 D C -0.562 175.773 176.300 0.058 0.000 1.128 271 D CA -0.057 53.975 54.000 0.054 0.000 0.833 271 D CB 0.739 41.567 40.800 0.046 0.000 0.971 271 D HN 0.198 nan 8.370 nan 0.000 0.503 272 V N 1.574 121.518 119.914 0.051 0.000 2.408 272 V HA 0.198 4.322 4.120 0.007 0.000 0.267 272 V C 0.683 176.848 176.094 0.119 0.000 1.047 272 V CA -0.142 62.192 62.300 0.056 0.000 0.937 272 V CB 1.174 33.025 31.823 0.045 0.000 0.999 272 V HN -0.079 nan 8.190 nan 0.000 0.472 273 K N 2.787 123.294 120.400 0.179 0.000 2.450 273 K HA 0.496 4.820 4.320 0.007 0.000 0.248 273 K C -0.529 176.261 176.600 0.316 0.000 1.056 273 K CA -0.953 55.484 56.287 0.251 0.000 0.974 273 K CB 0.776 33.469 32.500 0.323 0.000 1.334 273 K HN 0.550 nan 8.250 nan 0.000 0.516 274 D N 0.645 121.231 120.400 0.310 0.000 2.229 274 D HA 0.101 4.745 4.640 0.007 0.000 0.249 274 D C 0.791 177.297 176.300 0.343 0.000 1.027 274 D CA -0.116 54.057 54.000 0.288 0.000 0.923 274 D CB 1.723 42.690 40.800 0.278 0.000 1.174 274 D HN 0.390 nan 8.370 nan 0.000 0.443 275 I N 1.709 122.392 120.570 0.190 0.000 2.394 275 I HA -0.280 3.894 4.170 0.007 0.000 0.251 275 I C 1.935 178.353 176.117 0.502 0.000 1.136 275 I CA 0.975 62.354 61.300 0.131 0.000 1.425 275 I CB 0.054 37.922 38.000 -0.220 0.000 1.079 275 I HN 0.422 nan 8.210 nan 0.000 0.425 276 Y N 1.220 121.689 120.300 0.281 0.000 2.242 276 Y HA -0.283 4.270 4.550 0.005 0.000 0.291 276 Y C 2.513 178.594 175.900 0.302 0.000 1.137 276 Y CA 2.061 60.319 58.100 0.264 0.000 1.181 276 Y CB -0.379 38.168 38.460 0.144 0.000 0.989 276 Y HN 0.291 nan 8.280 nan 0.000 0.527 277 Q N -1.247 118.687 119.800 0.224 0.000 2.123 277 Q HA -0.221 4.123 4.340 0.007 0.000 0.199 277 Q C 2.106 178.256 176.000 0.250 0.000 0.966 277 Q CA 1.641 57.528 55.803 0.140 0.000 0.845 277 Q CB -0.597 28.269 28.738 0.213 0.000 0.907 277 Q HN 0.673 nan 8.270 nan 0.000 0.439 278 W N 0.162 121.596 121.300 0.224 0.000 2.355 278 W HA -0.239 4.424 4.660 0.004 0.000 0.309 278 W C 1.495 178.196 176.519 0.303 0.000 1.206 278 W CA 1.650 59.166 57.345 0.285 0.000 1.284 278 W CB -0.572 29.055 29.460 0.278 0.000 1.145 278 W HN 0.181 nan 8.180 nan 0.000 0.502 279 Y N 0.139 120.604 120.300 0.275 0.000 2.128 279 Y HA -0.250 4.303 4.550 0.006 0.000 0.284 279 Y C 2.268 178.155 175.900 -0.021 0.000 1.154 279 Y CA 1.942 60.101 58.100 0.098 0.000 1.149 279 Y CB -1.016 37.553 38.460 0.182 0.000 0.976 279 Y HN -0.149 nan 8.280 nan 0.000 0.505 280 L N -0.334 120.938 121.223 0.080 0.000 2.551 280 L HA -0.092 4.252 4.340 0.007 0.000 0.228 280 L C 1.766 178.629 176.870 -0.013 0.000 1.153 280 L CA 1.388 56.219 54.840 -0.014 0.000 0.851 280 L CB -0.452 41.496 42.059 -0.185 0.000 0.959 280 L HN 0.229 nan 8.230 nan 0.000 0.451 281 E N -2.488 117.685 120.200 -0.046 0.000 2.251 281 E HA -0.014 4.340 4.350 0.007 0.000 0.194 281 E C 1.264 177.648 176.600 -0.359 0.000 0.964 281 E CA 0.557 56.849 56.400 -0.180 0.000 0.868 281 E CB 0.182 29.773 29.700 -0.183 0.000 0.828 281 E HN 0.468 nan 8.360 nan 0.000 0.481 282 Y N -2.216 117.850 120.300 -0.390 0.000 2.483 282 Y HA 0.121 4.674 4.550 0.005 0.000 0.258 282 Y C 0.719 176.189 175.900 -0.716 0.000 1.083 282 Y CA 0.123 57.852 58.100 -0.617 0.000 1.283 282 Y CB 0.688 38.526 38.460 -1.038 0.000 1.178 282 Y HN -0.007 nan 8.280 nan 0.000 0.515 283 Y N -0.528 119.584 120.300 -0.314 0.000 2.636 283 Y HA 0.079 4.632 4.550 0.006 0.000 0.260 283 Y C 1.750 177.506 175.900 -0.239 0.000 1.177 283 Y CA -0.667 57.261 58.100 -0.286 0.000 1.209 283 Y CB -0.670 37.684 38.460 -0.175 0.000 1.166 283 Y HN 0.327 nan 8.280 nan 0.000 0.531 284 H N -1.332 117.719 119.070 -0.031 0.000 2.426 284 H HA -0.161 4.399 4.556 0.007 0.000 0.298 284 H C 1.655 176.970 175.328 -0.022 0.000 1.107 284 H CA 2.021 58.048 56.048 -0.035 0.000 1.298 284 H CB -0.107 29.605 29.762 -0.084 0.000 1.377 284 H HN 0.356 nan 8.280 nan 0.000 0.519 285 E N -0.197 119.781 120.200 -0.370 0.000 2.481 285 E HA -0.095 4.259 4.350 0.007 0.000 0.195 285 E C 0.584 177.137 176.600 -0.078 0.000 1.047 285 E CA 0.488 56.796 56.400 -0.152 0.000 0.867 285 E CB 0.207 29.755 29.700 -0.253 0.000 0.858 285 E HN 0.596 nan 8.360 nan 0.000 0.513 286 D N -0.446 119.917 120.400 -0.062 0.000 2.454 286 D HA 0.124 4.768 4.640 0.007 0.000 0.214 286 D C 0.272 176.566 176.300 -0.010 0.000 1.088 286 D CA 0.037 54.022 54.000 -0.024 0.000 0.855 286 D CB 0.834 41.633 40.800 -0.001 0.000 1.025 286 D HN 0.138 nan 8.370 nan 0.000 0.502 287 I N 1.947 122.526 120.570 0.015 0.000 2.371 287 I HA 0.024 4.198 4.170 0.007 0.000 0.290 287 I C 1.613 177.753 176.117 0.039 0.000 1.028 287 I CA -0.187 61.127 61.300 0.023 0.000 1.345 287 I CB 1.731 39.758 38.000 0.045 0.000 1.407 287 I HN -0.238 nan 8.210 nan 0.000 0.501 288 Q N 3.365 123.190 119.800 0.041 0.000 2.096 288 Q HA -0.060 4.284 4.340 0.007 0.000 0.197 288 Q C -0.161 175.883 176.000 0.074 0.000 0.964 288 Q CA 1.392 57.226 55.803 0.052 0.000 0.838 288 Q CB 0.295 29.064 28.738 0.051 0.000 0.906 288 Q HN 0.706 nan 8.270 nan 0.000 0.444 289 D N 0.304 120.763 120.400 0.099 0.000 2.696 289 D HA 0.094 4.738 4.640 0.007 0.000 0.251 289 D C -1.062 175.328 176.300 0.149 0.000 1.188 289 D CA -0.426 53.655 54.000 0.136 0.000 0.876 289 D CB 1.060 41.967 40.800 0.178 0.000 1.334 289 D HN 0.034 nan 8.370 nan 0.000 0.540 290 D N 1.431 121.921 120.400 0.150 0.000 2.571 290 D HA 0.010 4.654 4.640 0.007 0.000 0.239 290 D C 0.994 177.434 176.300 0.233 0.000 1.267 290 D CA -0.137 53.958 54.000 0.158 0.000 0.823 290 D CB -0.692 40.175 40.800 0.112 0.000 1.056 290 D HN 0.675 nan 8.370 nan 0.000 0.494 291 H N -0.264 118.885 119.070 0.131 0.000 2.462 291 H HA 0.087 4.646 4.556 0.006 0.000 0.292 291 H C -0.276 175.123 175.328 0.118 0.000 1.049 291 H CA 1.211 57.323 56.048 0.107 0.000 1.334 291 H CB -0.008 29.741 29.762 -0.022 0.000 1.404 291 H HN 0.227 nan 8.280 nan 0.000 0.544 292 D N -1.296 118.935 120.400 -0.283 0.000 2.744 292 D HA 0.071 4.715 4.640 0.007 0.000 0.304 292 D C 0.725 176.996 176.300 -0.049 0.000 1.179 292 D CA -0.823 53.000 54.000 -0.296 0.000 1.024 292 D CB 0.535 41.174 40.800 -0.268 0.000 1.453 292 D HN 0.089 nan 8.370 nan 0.000 0.529 293 L N -0.299 120.837 121.223 -0.145 0.000 2.109 293 L HA 0.050 4.394 4.340 0.007 0.000 0.207 293 L C 1.985 178.845 176.870 -0.016 0.000 1.086 293 L CA 1.385 56.257 54.840 0.052 0.000 0.760 293 L CB -0.946 41.130 42.059 0.028 0.000 0.910 293 L HN 0.625 nan 8.230 nan 0.000 0.437 294 Y N -0.389 119.839 120.300 -0.121 0.000 2.128 294 Y HA -0.333 4.221 4.550 0.006 0.000 0.284 294 Y C 2.442 178.207 175.900 -0.224 0.000 1.154 294 Y CA 2.372 60.367 58.100 -0.176 0.000 1.149 294 Y CB -0.284 38.056 38.460 -0.200 0.000 0.976 294 Y HN 0.401 nan 8.280 nan 0.000 0.505 295 H N -0.764 118.268 119.070 -0.064 0.000 2.436 295 H HA 0.104 4.663 4.556 0.006 0.000 0.294 295 H C 2.277 177.525 175.328 -0.133 0.000 1.048 295 H CA 1.047 57.031 56.048 -0.107 0.000 1.353 295 H CB -0.384 29.340 29.762 -0.063 0.000 1.414 295 H HN 0.446 nan 8.280 nan 0.000 0.536 296 A N 0.607 123.426 122.820 -0.002 0.000 1.940 296 A HA -0.139 4.185 4.320 0.007 0.000 0.219 296 A C 2.204 179.644 177.584 -0.239 0.000 1.176 296 A CA 1.566 53.560 52.037 -0.073 0.000 0.631 296 A CB -0.573 18.407 19.000 -0.033 0.000 0.814 296 A HN 0.368 nan 8.150 nan 0.000 0.446 297 I N -0.419 119.952 120.570 -0.331 0.000 2.339 297 I HA -0.144 4.030 4.170 0.007 0.000 0.245 297 I C 2.788 178.821 176.117 -0.141 0.000 1.096 297 I CA 1.546 62.673 61.300 -0.289 0.000 1.408 297 I CB -0.535 37.270 38.000 -0.326 0.000 1.092 297 I HN 0.478 nan 8.210 nan 0.000 0.423 298 T N -1.982 112.395 114.554 -0.296 0.000 2.788 298 T HA -0.147 4.207 4.350 0.007 0.000 0.268 298 T C 1.616 176.248 174.700 -0.114 0.000 1.044 298 T CA 1.669 63.603 62.100 -0.276 0.000 1.139 298 T CB -0.946 67.584 68.868 -0.563 0.000 0.867 298 T HN 0.424 nan 8.240 nan 0.000 0.454 299 T N -0.762 113.743 114.554 -0.082 0.000 3.206 299 T HA 0.218 4.572 4.350 0.007 0.000 0.253 299 T C 0.493 175.187 174.700 -0.010 0.000 1.042 299 T CA -0.695 61.399 62.100 -0.010 0.000 0.931 299 T CB -0.502 68.392 68.868 0.042 0.000 1.029 299 T HN 0.233 nan 8.240 nan 0.000 0.564 300 N N 2.138 120.821 118.700 -0.029 0.000 2.405 300 N HA 0.164 4.908 4.740 0.007 0.000 0.260 300 N C 0.915 176.377 175.510 -0.080 0.000 1.152 300 N CA -0.062 52.926 53.050 -0.103 0.000 0.948 300 N CB 0.978 39.313 38.487 -0.253 0.000 1.111 300 N HN 0.351 nan 8.380 nan 0.000 0.485 301 K N 1.015 121.378 120.400 -0.062 0.000 2.147 301 K HA -0.095 4.229 4.320 0.007 0.000 0.205 301 K C 1.220 177.801 176.600 -0.031 0.000 1.049 301 K CA 1.403 57.677 56.287 -0.022 0.000 0.936 301 K CB 0.046 32.540 32.500 -0.011 0.000 0.722 301 K HN 0.604 nan 8.250 nan 0.000 0.446 302 S N -0.066 115.564 115.700 -0.117 0.000 2.786 302 S HA -0.014 4.460 4.470 0.007 0.000 0.223 302 S C 0.550 175.083 174.600 -0.111 0.000 0.956 302 S CA 0.172 58.309 58.200 -0.105 0.000 0.961 302 S CB -0.121 63.034 63.200 -0.074 0.000 0.784 302 S HN 0.212 nan 8.310 nan 0.000 0.519 303 Y N 1.846 122.138 120.300 -0.013 0.000 2.527 303 Y HA 0.328 4.882 4.550 0.006 0.000 0.247 303 Y C 0.594 176.552 175.900 0.096 0.000 1.138 303 Y CA -1.725 56.383 58.100 0.014 0.000 1.228 303 Y CB -0.135 38.296 38.460 -0.049 0.000 1.252 303 Y HN 0.386 nan 8.280 nan 0.000 0.531 304 K N -0.490 120.029 120.400 0.198 0.000 2.382 304 K HA 0.443 4.767 4.320 0.007 0.000 0.275 304 K C 1.351 178.037 176.600 0.144 0.000 1.009 304 K CA 0.757 57.132 56.287 0.146 0.000 0.970 304 K CB 0.519 33.074 32.500 0.092 0.000 0.934 304 K HN 0.214 nan 8.250 nan 0.000 0.479 305 G N 1.746 110.622 108.800 0.126 0.000 2.245 305 G HA2 -0.285 3.679 3.960 0.007 0.000 0.264 305 G HA3 -0.285 3.679 3.960 0.007 0.000 0.264 305 G C -0.049 174.929 174.900 0.130 0.000 0.985 305 G CA 0.379 45.546 45.100 0.112 0.000 0.625 305 G HN 0.508 nan 8.290 nan 0.000 0.536 306 L N 1.464 122.795 121.223 0.180 0.000 2.313 306 L HA 0.574 4.918 4.340 0.007 0.000 0.282 306 L C 0.975 177.952 176.870 0.178 0.000 1.092 306 L CA -0.692 54.264 54.840 0.194 0.000 0.831 306 L CB 1.101 43.353 42.059 0.323 0.000 1.159 306 L HN 0.256 nan 8.230 nan 0.000 0.442 307 V N -0.555 119.430 119.914 0.118 0.000 3.158 307 V HA 0.502 4.626 4.120 0.007 0.000 0.315 307 V C -0.206 175.949 176.094 0.101 0.000 1.148 307 V CA -1.108 61.288 62.300 0.160 0.000 1.042 307 V CB 1.492 33.406 31.823 0.150 0.000 1.101 307 V HN 0.580 nan 8.190 nan 0.000 0.448 308 H N 1.940 121.123 119.070 0.188 0.000 2.790 308 H HA 0.382 4.942 4.556 0.007 0.000 0.358 308 H C -2.294 173.061 175.328 0.045 0.000 1.103 308 H CA -0.686 55.484 56.048 0.204 0.000 1.426 308 H CB 0.423 30.402 29.762 0.362 0.000 1.424 308 H HN 0.607 nan 8.280 nan 0.000 0.599 309 P HA 0.030 nan 4.420 nan 0.000 0.271 309 P C -0.848 176.413 177.300 -0.065 0.000 1.233 309 P CA -0.003 63.109 63.100 0.020 0.000 0.764 309 P CB 0.492 32.222 31.700 0.049 0.000 0.825 310 V N 1.152 121.026 119.914 -0.067 0.000 3.040 310 V HA 0.824 4.948 4.120 0.007 0.000 0.312 310 V C -0.518 175.512 176.094 -0.107 0.000 1.115 310 V CA -1.192 61.029 62.300 -0.131 0.000 0.998 310 V CB 2.477 34.255 31.823 -0.075 0.000 1.042 310 V HN 0.614 nan 8.190 nan 0.000 0.433 311 K N 1.954 122.278 120.400 -0.128 0.000 2.435 311 K HA 0.900 5.224 4.320 0.007 0.000 0.251 311 K C -0.506 176.061 176.600 -0.055 0.000 0.954 311 K CA -0.462 55.778 56.287 -0.079 0.000 0.820 311 K CB 2.419 34.871 32.500 -0.080 0.000 1.292 311 K HN 1.321 nan 8.250 nan 0.000 0.436 312 A N 1.856 124.659 122.820 -0.028 0.000 2.492 312 A HA 0.448 4.772 4.320 0.007 0.000 0.254 312 A C 0.265 177.848 177.584 -0.003 0.000 1.091 312 A CA -0.193 51.838 52.037 -0.010 0.000 0.768 312 A CB -0.285 18.713 19.000 -0.003 0.000 1.028 312 A HN 0.750 nan 8.150 nan 0.000 0.498 313 V N -0.126 119.794 119.914 0.011 0.000 3.156 313 V HA 0.594 4.718 4.120 0.007 0.000 0.310 313 V C -0.225 175.887 176.094 0.030 0.000 1.234 313 V CA -1.033 61.281 62.300 0.025 0.000 1.065 313 V CB 1.297 33.148 31.823 0.046 0.000 1.088 313 V HN 0.731 nan 8.190 nan 0.000 0.451 314 D N 0.973 121.392 120.400 0.032 0.000 2.451 314 D HA 0.385 5.029 4.640 0.007 0.000 0.254 314 D C 1.217 177.539 176.300 0.037 0.000 1.204 314 D CA 2.096 56.113 54.000 0.028 0.000 0.896 314 D CB 0.156 40.969 40.800 0.022 0.000 1.136 314 D HN 1.779 nan 8.370 nan 0.000 0.499 315 G N 2.276 111.095 108.800 0.032 0.000 2.160 315 G HA2 0.059 4.023 3.960 0.007 0.000 0.251 315 G HA3 0.059 4.023 3.960 0.007 0.000 0.251 315 G C 0.716 175.644 174.900 0.047 0.000 1.008 315 G CA 0.238 45.360 45.100 0.036 0.000 0.724 315 G HN 1.312 nan 8.290 nan 0.000 0.514 316 G N -2.597 106.230 108.800 0.046 0.000 2.439 316 G HA2 0.565 4.529 3.960 0.007 0.000 0.186 316 G HA3 0.565 4.529 3.960 0.007 0.000 0.186 316 G C -0.288 174.635 174.900 0.038 0.000 1.260 316 G CA 0.649 45.779 45.100 0.049 0.000 1.020 316 G HN 1.898 nan 8.290 nan 0.000 0.470 317 V N -1.934 118.002 119.914 0.038 0.000 2.960 317 V HA 1.019 5.143 4.120 0.007 0.000 0.315 317 V C 0.232 176.300 176.094 -0.044 0.000 1.087 317 V CA -0.059 62.238 62.300 -0.005 0.000 0.982 317 V CB 1.147 32.962 31.823 -0.013 0.000 1.039 317 V HN 2.511 nan 8.190 nan 0.000 0.437 318 A N 2.746 125.474 122.820 -0.153 0.000 2.469 318 A HA 0.983 5.307 4.320 0.007 0.000 0.299 318 A C -3.035 174.152 177.584 -0.661 0.000 1.098 318 A CA -2.070 49.746 52.037 -0.369 0.000 0.737 318 A CB 1.891 20.823 19.000 -0.113 0.000 1.312 318 A HN 0.768 nan 8.150 nan 0.000 0.414 319 P HA 0.047 nan 4.420 nan 0.000 0.266 319 P C -0.979 175.698 177.300 -1.038 0.000 1.215 319 P CA 0.268 62.543 63.100 -1.376 0.000 0.763 319 P CB 0.506 30.768 31.700 -2.397 0.000 0.806 320 D N 3.059 123.077 120.400 -0.638 0.000 2.343 320 D HA 0.077 4.721 4.640 0.007 0.000 0.255 320 D C 0.087 176.141 176.300 -0.410 0.000 1.187 320 D CA -0.194 53.574 54.000 -0.387 0.000 0.875 320 D CB 0.262 40.953 40.800 -0.181 0.000 1.136 320 D HN 0.278 nan 8.370 nan 0.000 0.469 321 F N 1.057 120.972 119.950 -0.058 0.000 2.731 321 F HA 0.209 4.740 4.527 0.006 0.000 0.298 321 F C 2.212 178.015 175.800 0.005 0.000 1.106 321 F CA -0.493 57.496 58.000 -0.019 0.000 1.329 321 F CB 0.754 39.720 39.000 -0.057 0.000 1.100 321 F HN 0.458 nan 8.300 nan 0.000 0.592 322 G N 1.831 110.712 108.800 0.135 0.000 3.090 322 G HA2 0.054 4.018 3.960 0.007 0.000 0.259 322 G HA3 0.054 4.018 3.960 0.007 0.000 0.259 322 G C -0.159 174.772 174.900 0.052 0.000 0.797 322 G CA -0.015 45.128 45.100 0.072 0.000 2.032 322 G HN 0.116 nan 8.290 nan 0.000 0.614 323 N N -0.300 118.454 118.700 0.091 0.000 2.701 323 N HA 0.366 5.110 4.740 0.007 0.000 0.290 323 N C 0.523 176.046 175.510 0.022 0.000 1.338 323 N CA -0.854 52.223 53.050 0.046 0.000 0.799 323 N CB 1.364 39.933 38.487 0.137 0.000 1.491 323 N HN 0.119 nan 8.380 nan 0.000 0.540 324 R N -0.115 120.325 120.500 -0.100 0.000 2.359 324 R HA 0.188 4.532 4.340 0.007 0.000 0.231 324 R C 0.746 176.999 176.300 -0.079 0.000 0.913 324 R CA 0.032 56.086 56.100 -0.077 0.000 1.075 324 R CB 0.033 30.277 30.300 -0.094 0.000 1.087 324 R HN 0.568 nan 8.270 nan 0.000 0.515 325 Y N 0.199 120.514 120.300 0.026 0.000 2.293 325 Y HA -0.123 4.431 4.550 0.006 0.000 0.291 325 Y C 1.887 177.877 175.900 0.150 0.000 1.137 325 Y CA 0.992 59.118 58.100 0.044 0.000 1.202 325 Y CB 0.267 38.767 38.460 0.067 0.000 0.990 325 Y HN 0.012 nan 8.280 nan 0.000 0.537 326 L N -2.065 119.337 121.223 0.299 0.000 2.624 326 L HA 0.027 4.371 4.340 0.007 0.000 0.222 326 L C 2.210 179.192 176.870 0.187 0.000 1.046 326 L CA 0.837 55.824 54.840 0.246 0.000 0.872 326 L CB -0.470 41.718 42.059 0.214 0.000 1.190 326 L HN 0.039 nan 8.230 nan 0.000 0.487 327 T N -3.407 111.237 114.554 0.150 0.000 3.163 327 T HA 0.017 4.371 4.350 0.007 0.000 0.260 327 T C 1.295 176.075 174.700 0.133 0.000 1.156 327 T CA 0.809 62.985 62.100 0.127 0.000 1.072 327 T CB 0.111 69.017 68.868 0.064 0.000 0.937 327 T HN 0.210 nan 8.240 nan 0.000 0.528 328 E N 0.656 120.938 120.200 0.138 0.000 2.444 328 E HA 0.056 4.410 4.350 0.007 0.000 0.203 328 E C 1.217 177.898 176.600 0.135 0.000 0.847 328 E CA 0.270 56.755 56.400 0.142 0.000 1.142 328 E CB 0.132 29.907 29.700 0.124 0.000 1.125 328 E HN 0.369 nan 8.360 nan 0.000 0.521 329 D N 0.812 121.305 120.400 0.155 0.000 2.348 329 D HA 0.004 4.648 4.640 0.007 0.000 0.216 329 D C 1.772 178.162 176.300 0.150 0.000 0.970 329 D CA 0.589 54.689 54.000 0.167 0.000 0.889 329 D CB 0.344 41.282 40.800 0.231 0.000 0.912 329 D HN 0.206 nan 8.370 nan 0.000 0.524 330 I N 0.894 121.542 120.570 0.131 0.000 2.681 330 I HA -0.029 4.145 4.170 0.007 0.000 0.247 330 I C -0.865 175.203 176.117 -0.083 0.000 1.091 330 I CA 0.028 61.379 61.300 0.085 0.000 1.442 330 I CB -0.680 37.416 38.000 0.159 0.000 1.219 330 I HN -0.116 nan 8.210 nan 0.000 0.451 331 P HA -0.106 nan 4.420 nan 0.000 0.219 331 P C 1.140 178.394 177.300 -0.077 0.000 1.150 331 P CA 1.636 64.511 63.100 -0.376 0.000 0.814 331 P CB 0.074 31.606 31.700 -0.280 0.000 0.787 332 M N -1.733 117.893 119.600 0.044 0.000 2.475 332 M HA 0.356 4.840 4.480 0.007 0.000 0.283 332 M C 1.150 177.534 176.300 0.141 0.000 1.165 332 M CA 0.100 55.477 55.300 0.128 0.000 0.976 332 M CB 0.775 33.471 32.600 0.161 0.000 1.428 332 M HN -0.025 nan 8.290 nan 0.000 0.495 333 G N 0.192 109.066 108.800 0.123 0.000 2.704 333 G HA2 0.169 4.133 3.960 0.007 0.000 0.151 333 G HA3 0.169 4.133 3.960 0.007 0.000 0.151 333 G C 1.093 176.103 174.900 0.184 0.000 1.372 333 G CA -0.051 45.134 45.100 0.142 0.000 0.765 333 G HN 0.147 nan 8.290 nan 0.000 0.680 334 M N 0.843 120.551 119.600 0.180 0.000 2.117 334 M HA 0.047 4.531 4.480 0.007 0.000 0.262 334 M C 2.466 178.913 176.300 0.244 0.000 1.065 334 M CA 1.199 56.652 55.300 0.255 0.000 1.114 334 M CB -0.326 32.413 32.600 0.231 0.000 1.361 334 M HN 0.143 nan 8.290 nan 0.000 0.408 335 I N -0.109 120.534 120.570 0.122 0.000 2.286 335 I HA -0.186 3.988 4.170 0.007 0.000 0.248 335 I C 2.428 178.610 176.117 0.108 0.000 1.115 335 I CA 1.252 62.592 61.300 0.067 0.000 1.392 335 I CB -1.300 36.652 38.000 -0.081 0.000 1.065 335 I HN 0.120 nan 8.210 nan 0.000 0.418 336 V N 0.902 120.916 119.914 0.166 0.000 2.261 336 V HA -0.304 3.820 4.120 0.007 0.000 0.246 336 V C 2.416 178.666 176.094 0.260 0.000 1.047 336 V CA 1.876 64.319 62.300 0.239 0.000 1.015 336 V CB -0.960 31.051 31.823 0.314 0.000 0.642 336 V HN 0.279 nan 8.190 nan 0.000 0.446 337 F N 1.738 121.771 119.950 0.139 0.000 2.126 337 F HA -0.242 4.288 4.527 0.005 0.000 0.299 337 F C 2.394 178.251 175.800 0.095 0.000 1.096 337 F CA 2.355 60.429 58.000 0.123 0.000 1.255 337 F CB -0.381 38.697 39.000 0.130 0.000 0.997 337 F HN 0.046 nan 8.300 nan 0.000 0.479 338 K N 0.525 120.920 120.400 -0.008 0.000 2.009 338 K HA -0.065 4.259 4.320 0.007 0.000 0.210 338 K C 2.384 178.908 176.600 -0.127 0.000 1.049 338 K CA 1.865 58.081 56.287 -0.117 0.000 0.929 338 K CB -1.348 31.167 32.500 0.025 0.000 0.714 338 K HN 0.320 nan 8.250 nan 0.000 0.440 339 G N -0.096 108.677 108.800 -0.044 0.000 2.440 339 G HA2 -0.213 3.751 3.960 0.007 0.000 0.218 339 G HA3 -0.213 3.751 3.960 0.007 0.000 0.218 339 G C 1.558 176.411 174.900 -0.078 0.000 1.154 339 G CA 1.129 46.200 45.100 -0.048 0.000 0.767 339 G HN 0.218 nan 8.290 nan 0.000 0.552 340 V N 1.448 121.322 119.914 -0.068 0.000 2.343 340 V HA -0.131 3.993 4.120 0.007 0.000 0.247 340 V C 3.299 179.301 176.094 -0.153 0.000 1.051 340 V CA 2.025 64.285 62.300 -0.066 0.000 1.036 340 V CB -0.779 31.067 31.823 0.039 0.000 0.654 340 V HN 0.485 nan 8.190 nan 0.000 0.451 341 A N -0.215 122.423 122.820 -0.302 0.000 1.930 341 A HA -0.128 4.196 4.320 0.007 0.000 0.217 341 A C 2.171 179.652 177.584 -0.173 0.000 1.175 341 A CA 1.635 53.480 52.037 -0.319 0.000 0.627 341 A CB -0.487 18.194 19.000 -0.532 0.000 0.815 341 A HN 0.499 nan 8.150 nan 0.000 0.443 342 I N -0.102 120.385 120.570 -0.138 0.000 2.127 342 I HA -0.315 3.859 4.170 0.007 0.000 0.241 342 I C 2.967 179.044 176.117 -0.066 0.000 1.075 342 I CA 1.260 62.510 61.300 -0.083 0.000 1.334 342 I CB -0.349 37.614 38.000 -0.062 0.000 1.040 342 I HN 0.349 nan 8.210 nan 0.000 0.405 343 A N 0.516 123.297 122.820 -0.065 0.000 1.972 343 A HA -0.115 4.209 4.320 0.007 0.000 0.219 343 A C 2.432 179.990 177.584 -0.044 0.000 1.169 343 A CA 1.749 53.758 52.037 -0.047 0.000 0.635 343 A CB -0.720 18.255 19.000 -0.042 0.000 0.810 343 A HN 0.460 nan 8.150 nan 0.000 0.446 344 A N -1.666 121.119 122.820 -0.059 0.000 2.119 344 A HA 0.376 4.700 4.320 0.007 0.000 0.216 344 A C 1.856 179.413 177.584 -0.045 0.000 1.152 344 A CA 1.305 53.312 52.037 -0.051 0.000 0.708 344 A CB -0.944 18.018 19.000 -0.063 0.000 0.805 344 A HN 1.933 nan 8.150 nan 0.000 0.460 345 G N -1.355 107.416 108.800 -0.050 0.000 2.182 345 G HA2 -0.135 3.829 3.960 0.007 0.000 0.248 345 G HA3 -0.135 3.829 3.960 0.007 0.000 0.248 345 G C -0.077 174.799 174.900 -0.039 0.000 1.042 345 G CA 0.203 45.279 45.100 -0.039 0.000 0.775 345 G HN 0.911 nan 8.290 nan 0.000 0.501 346 V N 0.199 120.081 119.914 -0.054 0.000 2.459 346 V HA 0.814 4.938 4.120 0.007 0.000 0.295 346 V C 0.749 176.812 176.094 -0.052 0.000 1.029 346 V CA -0.489 61.783 62.300 -0.046 0.000 0.874 346 V CB 1.709 33.504 31.823 -0.047 0.000 0.985 346 V HN 1.152 nan 8.190 nan 0.000 0.438 347 A N 5.688 128.489 122.820 -0.032 0.000 2.401 347 A HA 0.728 5.052 4.320 0.007 0.000 0.259 347 A C 0.061 177.634 177.584 -0.017 0.000 1.103 347 A CA -0.217 51.805 52.037 -0.025 0.000 0.789 347 A CB -0.042 18.949 19.000 -0.014 0.000 1.035 347 A HN 1.072 nan 8.150 nan 0.000 0.491 348 I N 0.671 121.234 120.570 -0.013 0.000 2.905 348 I HA 0.330 4.504 4.170 0.007 0.000 0.297 348 I C -2.175 173.955 176.117 0.021 0.000 1.358 348 I CA -1.884 59.427 61.300 0.018 0.000 0.975 348 I CB 1.379 39.408 38.000 0.049 0.000 1.857 348 I HN 0.333 nan 8.210 nan 0.000 0.612 349 P HA -0.135 nan 4.420 nan 0.000 0.215 349 P C 1.499 178.791 177.300 -0.014 0.000 1.153 349 P CA 1.403 64.501 63.100 -0.003 0.000 0.853 349 P CB 0.359 32.055 31.700 -0.007 0.000 0.788 350 S N -0.283 115.401 115.700 -0.027 0.000 2.368 350 S HA -0.116 4.358 4.470 0.007 0.000 0.225 350 S C 1.946 176.515 174.600 -0.052 0.000 1.030 350 S CA 1.077 59.241 58.200 -0.059 0.000 0.999 350 S CB -0.948 62.199 63.200 -0.087 0.000 0.844 350 S HN 0.261 nan 8.310 nan 0.000 0.459 351 N N 1.261 119.962 118.700 0.002 0.000 2.120 351 N HA -0.117 4.627 4.740 0.007 0.000 0.188 351 N C 1.146 176.701 175.510 0.076 0.000 1.024 351 N CA 1.233 54.331 53.050 0.080 0.000 0.852 351 N CB -0.350 38.274 38.487 0.227 0.000 1.003 351 N HN 0.390 nan 8.380 nan 0.000 0.424 352 D N 1.133 121.564 120.400 0.051 0.000 2.104 352 D HA -0.161 4.483 4.640 0.007 0.000 0.194 352 D C 1.878 178.191 176.300 0.021 0.000 0.994 352 D CA 1.078 55.104 54.000 0.044 0.000 0.830 352 D CB -0.088 40.729 40.800 0.028 0.000 0.959 352 D HN 0.268 nan 8.370 nan 0.000 0.452 353 K N 0.579 120.960 120.400 -0.032 0.000 2.063 353 K HA -0.109 4.215 4.320 0.007 0.000 0.208 353 K C 2.343 178.848 176.600 -0.158 0.000 1.048 353 K CA 0.756 56.985 56.287 -0.097 0.000 0.928 353 K CB -0.141 32.260 32.500 -0.165 0.000 0.713 353 K HN 0.073 nan 8.250 nan 0.000 0.442 354 L N 0.457 121.588 121.223 -0.153 0.000 2.056 354 L HA -0.167 4.177 4.340 0.007 0.000 0.207 354 L C 2.355 179.303 176.870 0.130 0.000 1.078 354 L CA 1.094 55.885 54.840 -0.082 0.000 0.749 354 L CB -0.374 41.684 42.059 -0.002 0.000 0.901 354 L HN 0.228 nan 8.230 nan 0.000 0.433 355 I N -0.760 119.887 120.570 0.128 0.000 2.127 355 I HA -0.336 3.838 4.170 0.007 0.000 0.241 355 I C 2.646 178.858 176.117 0.159 0.000 1.075 355 I CA 1.259 62.659 61.300 0.166 0.000 1.334 355 I CB -0.233 37.860 38.000 0.154 0.000 1.040 355 I HN 0.270 nan 8.210 nan 0.000 0.405 356 M N -0.824 118.854 119.600 0.130 0.000 2.117 356 M HA -0.244 4.240 4.480 0.007 0.000 0.262 356 M C 2.199 178.588 176.300 0.149 0.000 1.065 356 M CA 1.838 57.209 55.300 0.118 0.000 1.114 356 M CB -1.433 31.227 32.600 0.100 0.000 1.361 356 M HN 0.474 nan 8.290 nan 0.000 0.408 357 W N 1.097 122.407 121.300 0.017 0.000 2.379 357 W HA -0.065 4.599 4.660 0.006 0.000 0.307 357 W C 2.449 179.001 176.519 0.054 0.000 1.200 357 W CA 2.403 59.789 57.345 0.069 0.000 1.297 357 W CB -0.377 29.168 29.460 0.142 0.000 1.140 357 W HN 0.208 nan 8.180 nan 0.000 0.507 358 A N 0.626 123.497 122.820 0.084 0.000 1.968 358 A HA -0.223 4.101 4.320 0.007 0.000 0.217 358 A C 2.019 179.495 177.584 -0.181 0.000 1.169 358 A CA 1.767 53.704 52.037 -0.166 0.000 0.638 358 A CB -1.093 18.030 19.000 0.206 0.000 0.812 358 A HN 0.669 nan 8.150 nan 0.000 0.446 359 Q N -0.635 119.139 119.800 -0.043 0.000 2.167 359 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 359 Q C 1.787 177.681 176.000 -0.177 0.000 0.970 359 Q CA 1.451 57.225 55.803 -0.049 0.000 0.855 359 Q CB -0.388 28.360 28.738 0.017 0.000 0.911 359 Q HN 0.640 nan 8.270 nan 0.000 0.438 360 E N 1.093 121.165 120.200 -0.215 0.000 2.208 360 E HA -0.140 4.214 4.350 0.007 0.000 0.193 360 E C 1.341 177.749 176.600 -0.320 0.000 0.988 360 E CA 0.713 56.976 56.400 -0.228 0.000 0.828 360 E CB 0.248 29.844 29.700 -0.175 0.000 0.763 360 E HN 0.273 nan 8.360 nan 0.000 0.478 361 K N 0.616 120.707 120.400 -0.515 0.000 2.228 361 K HA -0.025 4.299 4.320 0.007 0.000 0.202 361 K C 2.105 178.477 176.600 -0.381 0.000 1.051 361 K CA 0.781 56.682 56.287 -0.644 0.000 0.960 361 K CB -0.189 31.552 32.500 -1.264 0.000 0.743 361 K HN 0.411 nan 8.250 nan 0.000 0.458 362 I N -3.068 117.345 120.570 -0.260 0.000 3.928 362 I HA 0.348 4.522 4.170 0.007 0.000 0.335 362 I C 0.573 176.622 176.117 -0.114 0.000 1.325 362 I CA 0.009 61.233 61.300 -0.127 0.000 1.107 362 I CB -0.100 37.870 38.000 -0.050 0.000 1.014 362 I HN 0.052 nan 8.210 nan 0.000 0.400 363 G N 2.077 110.791 108.800 -0.144 0.000 2.295 363 G HA2 -0.224 3.740 3.960 0.007 0.000 0.287 363 G HA3 -0.224 3.740 3.960 0.007 0.000 0.287 363 G C -0.140 174.665 174.900 -0.159 0.000 1.055 363 G CA 0.130 45.153 45.100 -0.128 0.000 0.922 363 G HN 0.426 nan 8.290 nan 0.000 0.503 364 K N -0.346 119.915 120.400 -0.231 0.000 2.435 364 K HA 0.613 4.937 4.320 0.007 0.000 0.251 364 K C -0.487 175.828 176.600 -0.476 0.000 0.954 364 K CA -0.828 55.222 56.287 -0.395 0.000 0.820 364 K CB 2.330 34.493 32.500 -0.561 0.000 1.292 364 K HN 0.334 nan 8.250 nan 0.000 0.436 365 E N 1.374 121.252 120.200 -0.537 0.000 2.191 365 E HA 0.307 4.661 4.350 0.007 0.000 0.263 365 E C -0.689 175.678 176.600 -0.389 0.000 0.881 365 E CA -0.164 56.019 56.400 -0.363 0.000 0.757 365 E CB 0.829 30.427 29.700 -0.171 0.000 1.147 365 E HN 0.473 nan 8.360 nan 0.000 0.414 366 Y N 2.306 122.612 120.300 0.010 0.000 2.846 366 Y HA 0.248 4.802 4.550 0.007 0.000 0.258 366 Y C -0.026 175.884 175.900 0.017 0.000 1.077 366 Y CA -0.245 57.866 58.100 0.018 0.000 1.270 366 Y CB 0.412 38.892 38.460 0.034 0.000 1.476 366 Y HN 0.384 nan 8.280 nan 0.000 0.460 367 L N 1.008 122.344 121.223 0.188 0.000 2.296 367 L HA 0.755 5.099 4.340 0.007 0.000 0.286 367 L C -1.179 175.730 176.870 0.065 0.000 1.023 367 L CA -0.747 54.160 54.840 0.112 0.000 0.812 367 L CB 1.483 43.610 42.059 0.113 0.000 1.223 367 L HN -0.137 nan 8.230 nan 0.000 0.421 368 V N 4.820 124.761 119.914 0.045 0.000 2.447 368 V HA 0.360 4.484 4.120 0.007 0.000 0.292 368 V C -0.639 175.469 176.094 0.023 0.000 1.021 368 V CA -0.691 61.626 62.300 0.028 0.000 0.850 368 V CB 1.314 33.148 31.823 0.017 0.000 1.005 368 V HN 0.840 nan 8.190 nan 0.000 0.426 369 D N 4.330 124.744 120.400 0.023 0.000 2.708 369 D HA -0.194 4.450 4.640 0.007 0.000 0.236 369 D C 1.308 177.618 176.300 0.016 0.000 1.146 369 D CA 1.615 55.626 54.000 0.018 0.000 0.662 369 D CB -0.809 39.999 40.800 0.013 0.000 1.059 369 D HN 1.445 nan 8.370 nan 0.000 0.428 370 G N -1.330 107.482 108.800 0.020 0.000 2.153 370 G HA2 -0.065 3.899 3.960 0.007 0.000 0.252 370 G HA3 -0.065 3.899 3.960 0.007 0.000 0.252 370 G C 0.283 175.189 174.900 0.011 0.000 0.994 370 G CA 0.727 45.836 45.100 0.015 0.000 0.698 370 G HN 1.224 nan 8.290 nan 0.000 0.521 371 A N -0.302 122.527 122.820 0.016 0.000 2.371 371 A HA 0.776 5.100 4.320 0.007 0.000 0.311 371 A C 0.261 177.858 177.584 0.023 0.000 1.068 371 A CA -0.710 51.335 52.037 0.012 0.000 0.744 371 A CB 1.054 20.059 19.000 0.008 0.000 1.239 371 A HN 0.734 nan 8.150 nan 0.000 0.435 372 L N 3.087 124.321 121.223 0.018 0.000 2.400 372 L HA 0.187 4.531 4.340 0.007 0.000 0.262 372 L C 0.825 177.711 176.870 0.026 0.000 1.309 372 L CA 0.464 55.322 54.840 0.030 0.000 1.186 372 L CB -0.668 41.399 42.059 0.013 0.000 1.375 372 L HN 0.912 nan 8.230 nan 0.000 0.433 373 T N -3.456 111.118 114.554 0.034 0.000 3.332 373 T HA 0.198 4.552 4.350 0.007 0.000 0.304 373 T C 0.688 175.402 174.700 0.023 0.000 0.971 373 T CA -0.102 62.011 62.100 0.022 0.000 0.954 373 T CB 0.441 69.316 68.868 0.012 0.000 1.175 373 T HN 0.363 nan 8.240 nan 0.000 0.519 374 G N 1.317 110.142 108.800 0.042 0.000 2.634 374 G HA2 0.368 4.332 3.960 0.007 0.000 0.255 374 G HA3 0.368 4.332 3.960 0.007 0.000 0.255 374 G C 0.858 175.763 174.900 0.007 0.000 1.205 374 G CA -0.643 44.468 45.100 0.018 0.000 0.884 374 G HN 0.072 nan 8.290 nan 0.000 0.549 375 K N 0.171 120.551 120.400 -0.033 0.000 2.032 375 K HA -0.089 4.235 4.320 0.007 0.000 0.209 375 K C 1.214 177.810 176.600 -0.006 0.000 1.048 375 K CA 1.479 57.748 56.287 -0.030 0.000 0.927 375 K CB -0.059 32.407 32.500 -0.057 0.000 0.712 375 K HN 0.549 nan 8.250 nan 0.000 0.441 376 D N 0.946 121.333 120.400 -0.021 0.000 2.395 376 D HA -0.015 4.629 4.640 0.007 0.000 0.226 376 D C 1.283 177.753 176.300 0.283 0.000 1.146 376 D CA 0.014 54.060 54.000 0.077 0.000 0.830 376 D CB 0.332 41.114 40.800 -0.030 0.000 0.958 376 D HN -0.143 nan 8.370 nan 0.000 0.501 377 V N 1.263 121.305 119.914 0.213 0.000 2.867 377 V HA -0.203 3.921 4.120 0.007 0.000 0.260 377 V C 2.174 178.310 176.094 0.070 0.000 1.099 377 V CA 1.792 64.203 62.300 0.185 0.000 1.122 377 V CB -0.199 31.685 31.823 0.102 0.000 0.708 377 V HN 0.244 nan 8.190 nan 0.000 0.490 378 A N -0.341 122.514 122.820 0.058 0.000 2.119 378 A HA -0.057 4.267 4.320 0.007 0.000 0.216 378 A C 2.121 179.724 177.584 0.032 0.000 1.152 378 A CA 1.454 53.496 52.037 0.007 0.000 0.708 378 A CB -0.530 18.479 19.000 0.014 0.000 0.805 378 A HN 0.682 nan 8.150 nan 0.000 0.460 379 T N -1.925 112.690 114.554 0.100 0.000 3.163 379 T HA 0.210 4.564 4.350 0.007 0.000 0.252 379 T C 0.653 175.409 174.700 0.093 0.000 1.056 379 T CA 0.518 62.694 62.100 0.127 0.000 0.947 379 T CB -0.826 68.147 68.868 0.176 0.000 1.016 379 T HN 0.448 nan 8.240 nan 0.000 0.554 380 T N -0.738 113.827 114.554 0.018 0.000 2.952 380 T HA 0.557 4.911 4.350 0.007 0.000 0.286 380 T C 0.340 175.048 174.700 0.013 0.000 1.024 380 T CA -1.157 60.921 62.100 -0.037 0.000 1.029 380 T CB 1.966 70.746 68.868 -0.147 0.000 1.094 380 T HN 0.097 nan 8.240 nan 0.000 0.515 381 R N -0.040 120.536 120.500 0.128 0.000 2.515 381 R HA 0.288 4.632 4.340 0.007 0.000 0.294 381 R C 0.530 177.034 176.300 0.341 0.000 1.021 381 R CA -0.459 55.839 56.100 0.329 0.000 1.081 381 R CB -0.804 29.759 30.300 0.439 0.000 1.263 381 R HN 0.853 nan 8.270 nan 0.000 0.557 382 C N -0.225 119.152 119.300 0.129 0.000 2.676 382 C HA 0.238 4.702 4.460 0.007 0.000 0.416 382 C C -0.632 174.396 174.990 0.063 0.000 1.299 382 C CA -1.733 57.349 59.018 0.107 0.000 2.048 382 C CB 0.992 28.747 27.740 0.025 0.000 2.713 382 C HN 0.259 nan 8.230 nan 0.000 0.624 383 P HA -0.111 nan 4.420 nan 0.000 0.220 383 P C 1.236 178.541 177.300 0.008 0.000 1.148 383 P CA 1.621 64.617 63.100 -0.173 0.000 0.803 383 P CB 0.097 31.415 31.700 -0.637 0.000 0.782 384 Q N -0.433 119.339 119.800 -0.046 0.000 2.167 384 Q HA -0.066 4.278 4.340 0.007 0.000 0.202 384 Q C 2.477 178.424 176.000 -0.089 0.000 0.970 384 Q CA 1.023 56.795 55.803 -0.052 0.000 0.855 384 Q CB -0.707 28.003 28.738 -0.047 0.000 0.911 384 Q HN 0.141 nan 8.270 nan 0.000 0.438 385 R N -0.425 119.987 120.500 -0.145 0.000 2.120 385 R HA -0.147 4.197 4.340 0.007 0.000 0.234 385 R C 0.636 176.749 176.300 -0.311 0.000 1.123 385 R CA 1.220 57.160 56.100 -0.267 0.000 0.975 385 R CB 0.022 30.070 30.300 -0.419 0.000 0.866 385 R HN 0.339 nan 8.270 nan 0.000 0.446 386 Y N -1.073 119.198 120.300 -0.047 0.000 2.457 386 Y HA 0.254 4.808 4.550 0.006 0.000 0.263 386 Y C 1.617 177.225 175.900 -0.487 0.000 1.164 386 Y CA 0.489 58.500 58.100 -0.148 0.000 1.274 386 Y CB 0.680 39.181 38.460 0.070 0.000 1.097 386 Y HN 0.379 nan 8.280 nan 0.000 0.523 387 G N -0.681 107.958 108.800 -0.268 0.000 2.213 387 G HA2 -0.271 3.693 3.960 0.007 0.000 0.226 387 G HA3 -0.271 3.693 3.960 0.007 0.000 0.226 387 G C -0.011 174.686 174.900 -0.338 0.000 0.992 387 G CA -0.406 44.492 45.100 -0.338 0.000 0.632 387 G HN 0.147 nan 8.290 nan 0.000 0.511 388 F N 2.470 122.414 119.950 -0.011 0.000 2.509 388 F HA 0.428 4.959 4.527 0.008 0.000 0.350 388 F C 1.222 176.969 175.800 -0.089 0.000 1.220 388 F CA -0.228 57.738 58.000 -0.058 0.000 1.151 388 F CB 0.075 39.012 39.000 -0.105 0.000 1.379 388 F HN 0.084 nan 8.300 nan 0.000 0.610 389 N N -0.290 118.447 118.700 0.062 0.000 2.409 389 N HA -0.030 4.714 4.740 0.007 0.000 0.174 389 N C 0.701 176.218 175.510 0.012 0.000 1.037 389 N CA 0.524 53.582 53.050 0.014 0.000 0.898 389 N CB 0.236 38.722 38.487 -0.003 0.000 1.010 389 N HN 0.514 nan 8.380 nan 0.000 0.445 390 T N -2.357 112.217 114.554 0.033 0.000 2.944 390 T HA 0.360 4.714 4.350 0.007 0.000 0.284 390 T C 1.171 175.886 174.700 0.025 0.000 1.010 390 T CA -0.742 61.368 62.100 0.018 0.000 1.025 390 T CB 1.330 70.206 68.868 0.013 0.000 1.079 390 T HN -0.115 nan 8.240 nan 0.000 0.516 391 L N 0.300 121.532 121.223 0.015 0.000 2.083 391 L HA -0.073 4.271 4.340 0.007 0.000 0.209 391 L C 2.763 179.666 176.870 0.054 0.000 1.083 391 L CA 1.574 56.430 54.840 0.026 0.000 0.752 391 L CB -0.454 41.612 42.059 0.011 0.000 0.899 391 L HN 0.832 nan 8.230 nan 0.000 0.433 392 D N 0.189 120.618 120.400 0.048 0.000 2.117 392 D HA -0.180 4.464 4.640 0.007 0.000 0.197 392 D C 2.122 178.468 176.300 0.076 0.000 0.987 392 D CA 1.445 55.482 54.000 0.060 0.000 0.829 392 D CB 0.298 41.126 40.800 0.047 0.000 0.961 392 D HN 0.292 nan 8.370 nan 0.000 0.460 393 A N 0.454 123.326 122.820 0.088 0.000 2.019 393 A HA -0.105 4.219 4.320 0.007 0.000 0.219 393 A C 2.474 180.074 177.584 0.025 0.000 1.164 393 A CA 0.734 52.850 52.037 0.133 0.000 0.644 393 A CB -0.572 18.577 19.000 0.248 0.000 0.805 393 A HN 0.332 nan 8.150 nan 0.000 0.449 394 I N -0.700 119.897 120.570 0.045 0.000 2.353 394 I HA -0.207 3.967 4.170 0.007 0.000 0.248 394 I C 2.232 178.547 176.117 0.330 0.000 1.119 394 I CA 0.975 62.324 61.300 0.082 0.000 1.417 394 I CB -0.120 37.926 38.000 0.076 0.000 1.078 394 I HN 0.286 nan 8.210 nan 0.000 0.421 395 L N -0.377 121.002 121.223 0.261 0.000 2.162 395 L HA -0.101 4.243 4.340 0.007 0.000 0.205 395 L C 2.567 179.537 176.870 0.167 0.000 1.086 395 L CA 1.663 56.715 54.840 0.353 0.000 0.778 395 L CB -0.638 41.583 42.059 0.270 0.000 0.928 395 L HN 0.379 nan 8.230 nan 0.000 0.446 396 T N -4.965 109.625 114.554 0.060 0.000 3.042 396 T HA 0.253 4.607 4.350 0.007 0.000 0.245 396 T C 1.539 176.191 174.700 -0.079 0.000 1.029 396 T CA 0.644 62.741 62.100 -0.004 0.000 1.120 396 T CB 0.728 69.611 68.868 0.025 0.000 0.917 396 T HN 0.352 nan 8.240 nan 0.000 0.467 397 G N 1.513 110.236 108.800 -0.129 0.000 2.175 397 G HA2 -0.203 3.761 3.960 0.007 0.000 0.244 397 G HA3 -0.203 3.761 3.960 0.007 0.000 0.244 397 G C -0.071 174.894 174.900 0.108 0.000 0.982 397 G CA 0.050 45.025 45.100 -0.209 0.000 0.641 397 G HN 0.678 nan 8.290 nan 0.000 0.527 398 K N 0.918 121.369 120.400 0.084 0.000 2.227 398 K HA 0.453 4.777 4.320 0.007 0.000 0.280 398 K C 0.276 176.924 176.600 0.079 0.000 1.041 398 K CA -0.379 55.957 56.287 0.081 0.000 0.905 398 K CB 1.093 33.614 32.500 0.034 0.000 1.068 398 K HN 0.172 nan 8.250 nan 0.000 0.470 399 K N 1.592 121.987 120.400 -0.009 0.000 2.118 399 K HA 0.127 4.451 4.320 0.007 0.000 0.267 399 K C -0.438 175.944 176.600 -0.364 0.000 0.991 399 K CA -0.725 55.489 56.287 -0.121 0.000 0.916 399 K CB 0.806 33.220 32.500 -0.143 0.000 1.041 399 K HN 0.460 nan 8.250 nan 0.000 0.455 400 H N 1.926 120.817 119.070 -0.298 0.000 2.767 400 H HA 0.110 4.670 4.556 0.007 0.000 0.316 400 H C -0.993 174.089 175.328 -0.409 0.000 1.059 400 H CA 0.289 56.173 56.048 -0.272 0.000 1.461 400 H CB 0.275 29.985 29.762 -0.085 0.000 1.475 400 H HN 0.472 nan 8.280 nan 0.000 0.531 401 H N 3.694 122.387 119.070 -0.628 0.000 2.538 401 H HA 0.295 4.855 4.556 0.007 0.000 0.353 401 H C -0.502 174.302 175.328 -0.874 0.000 1.109 401 H CA -1.113 54.529 56.048 -0.677 0.000 1.192 401 H CB 1.008 30.527 29.762 -0.405 0.000 1.555 401 H HN 0.783 nan 8.280 nan 0.000 0.518 402 H N 0.025 118.854 119.070 -0.402 0.000 2.567 402 H HA 0.494 5.054 4.556 0.006 0.000 0.345 402 H C -0.358 174.663 175.328 -0.513 0.000 1.169 402 H CA -0.850 54.980 56.048 -0.363 0.000 1.227 402 H CB 1.057 30.807 29.762 -0.020 0.000 1.607 402 H HN 0.588 nan 8.280 nan 0.000 0.534 403 H N -0.857 118.338 119.070 0.209 0.000 3.024 403 H HA 0.364 4.924 4.556 0.006 0.000 0.305 403 H C -0.735 174.704 175.328 0.186 0.000 1.506 403 H CA -0.709 55.450 56.048 0.185 0.000 1.324 403 H CB 1.689 31.581 29.762 0.217 0.000 1.925 403 H HN 0.775 nan 8.280 nan 0.000 0.661 404 H N 0.000 119.175 119.070 0.174 0.000 2.539 404 H HA 0.000 4.560 4.556 0.007 0.000 0.296 404 H CA 0.000 56.149 56.048 0.168 0.000 1.023 404 H CB 0.000 29.831 29.762 0.115 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496