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 3iqd_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 DKDIYQWYLE YYHEDIQDDH DLYHAITTNK DATA SEQUENCE SYKGLVHPVK AVDAGVAPDF 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 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 V N 2.887 122.803 119.914 0.002 0.000 2.407 3 V HA 0.464 4.587 4.120 0.006 0.000 0.278 3 V C 0.019 176.113 176.094 -0.001 0.000 1.037 3 V CA -0.633 61.670 62.300 0.007 0.000 0.900 3 V CB 1.347 33.179 31.823 0.015 0.000 0.983 3 V HN 0.714 nan 8.190 nan 0.000 0.459 4 K N 4.029 124.428 120.400 -0.001 0.000 2.316 4 K HA 0.636 4.960 4.320 0.006 0.000 0.267 4 K C -1.136 175.460 176.600 -0.007 0.000 1.025 4 K CA -0.458 55.824 56.287 -0.009 0.000 0.896 4 K CB 1.909 34.403 32.500 -0.010 0.000 1.124 4 K HN 0.471 nan 8.250 nan 0.000 0.451 5 V N 2.810 122.714 119.914 -0.017 0.000 2.459 5 V HA 0.205 4.328 4.120 0.006 0.000 0.295 5 V C -0.412 175.661 176.094 -0.035 0.000 1.029 5 V CA -1.030 61.260 62.300 -0.016 0.000 0.874 5 V CB 1.556 33.371 31.823 -0.013 0.000 0.985 5 V HN 0.877 nan 8.190 nan 0.000 0.438 6 C N 6.607 125.889 119.300 -0.030 0.000 2.239 6 C HA 0.658 5.121 4.460 0.006 0.000 0.325 6 C C 0.082 175.036 174.990 -0.059 0.000 1.231 6 C CA -0.340 58.651 59.018 -0.046 0.000 1.652 6 C CB -0.228 27.496 27.740 -0.027 0.000 2.284 6 C HN 0.707 nan 8.230 nan 0.000 0.499 7 V N 6.993 126.858 119.914 -0.082 0.000 2.385 7 V HA 0.251 4.375 4.120 0.006 0.000 0.269 7 V C 0.381 176.406 176.094 -0.114 0.000 1.043 7 V CA -0.273 61.977 62.300 -0.084 0.000 0.906 7 V CB 0.557 32.339 31.823 -0.069 0.000 0.995 7 V HN 0.996 nan 8.190 nan 0.000 0.467 8 C N 5.061 124.248 119.300 -0.188 0.000 2.265 8 C HA 0.891 5.354 4.460 0.006 0.000 0.332 8 C C 0.882 175.658 174.990 -0.356 0.000 1.248 8 C CA 0.177 58.959 59.018 -0.394 0.000 1.727 8 C CB -0.553 26.718 27.740 -0.782 0.000 2.348 8 C HN 1.306 nan 8.230 nan 0.000 0.519 9 G N 2.257 110.986 108.800 -0.118 0.000 2.357 9 G HA2 0.396 4.359 3.960 0.006 0.000 0.643 9 G HA3 0.396 4.359 3.960 0.006 0.000 0.643 9 G C -0.087 174.998 174.900 0.308 0.000 1.358 9 G CA -0.112 45.047 45.100 0.098 0.000 0.986 9 G HN 1.157 nan 8.290 nan 0.000 0.620 10 G N -0.705 108.312 108.800 0.362 0.000 4.299 10 G HA2 0.687 4.651 3.960 0.006 0.000 0.290 10 G HA3 0.687 4.651 3.960 0.006 0.000 0.290 10 G C 0.681 175.807 174.900 0.376 0.000 1.019 10 G CA 1.183 46.568 45.100 0.476 0.000 0.790 10 G HN 1.459 nan 8.290 nan 0.000 0.452 11 G N 0.243 109.201 108.800 0.263 0.000 2.510 11 G HA2 0.256 4.220 3.960 0.006 0.000 0.280 11 G HA3 0.256 4.220 3.960 0.006 0.000 0.280 11 G C 0.910 175.897 174.900 0.145 0.000 1.386 11 G CA -0.326 44.869 45.100 0.159 0.000 1.047 11 G HN 0.040 nan 8.290 nan 0.000 0.527 12 N N 0.265 118.985 118.700 0.033 0.000 2.036 12 N HA -0.160 4.584 4.740 0.006 0.000 0.195 12 N C 2.322 177.879 175.510 0.078 0.000 1.037 12 N CA 1.704 54.752 53.050 -0.002 0.000 0.855 12 N CB -0.747 37.742 38.487 0.003 0.000 1.033 12 N HN 0.523 nan 8.380 nan 0.000 0.423 13 G N 0.798 109.683 108.800 0.141 0.000 2.421 13 G HA2 -0.160 3.804 3.960 0.006 0.000 0.216 13 G HA3 -0.160 3.804 3.960 0.006 0.000 0.216 13 G C 1.725 176.737 174.900 0.185 0.000 1.171 13 G CA 1.358 46.596 45.100 0.229 0.000 0.775 13 G HN 0.473 nan 8.290 nan 0.000 0.543 14 A N 0.558 123.489 122.820 0.185 0.000 1.908 14 A HA -0.096 4.227 4.320 0.006 0.000 0.218 14 A C 2.125 179.849 177.584 0.235 0.000 1.181 14 A CA 2.121 54.279 52.037 0.202 0.000 0.627 14 A CB -0.788 18.368 19.000 0.259 0.000 0.818 14 A HN 0.467 nan 8.150 nan 0.000 0.445 15 H N -0.409 118.719 119.070 0.097 0.000 2.319 15 H HA -0.083 4.476 4.556 0.005 0.000 0.299 15 H C 2.409 177.700 175.328 -0.062 0.000 1.092 15 H CA 2.273 58.337 56.048 0.027 0.000 1.302 15 H CB -0.467 29.180 29.762 -0.191 0.000 1.373 15 H HN 0.477 nan 8.280 nan 0.000 0.497 16 T N 0.904 115.414 114.554 -0.075 0.000 2.737 16 T HA -0.096 4.257 4.350 0.006 0.000 0.265 16 T C 2.205 176.625 174.700 -0.468 0.000 1.038 16 T CA 0.919 62.767 62.100 -0.419 0.000 1.144 16 T CB -0.311 68.059 68.868 -0.831 0.000 0.866 16 T HN 0.187 nan 8.240 nan 0.000 0.434 17 L N 0.865 121.924 121.223 -0.273 0.000 2.056 17 L HA -0.104 4.239 4.340 0.006 0.000 0.207 17 L C 2.594 179.412 176.870 -0.087 0.000 1.078 17 L CA 1.348 56.134 54.840 -0.091 0.000 0.749 17 L CB -0.531 41.601 42.059 0.123 0.000 0.901 17 L HN 0.264 nan 8.230 nan 0.000 0.433 18 S N -0.097 115.577 115.700 -0.043 0.000 2.370 18 S HA -0.143 4.330 4.470 0.006 0.000 0.226 18 S C 1.841 176.399 174.600 -0.071 0.000 1.033 18 S CA 1.183 59.349 58.200 -0.057 0.000 1.011 18 S CB -0.627 62.551 63.200 -0.037 0.000 0.852 18 S HN 0.682 nan 8.310 nan 0.000 0.457 19 G N 1.647 110.406 108.800 -0.069 0.000 2.433 19 G HA2 -0.133 3.830 3.960 0.006 0.000 0.216 19 G HA3 -0.133 3.830 3.960 0.006 0.000 0.216 19 G C 1.356 176.190 174.900 -0.110 0.000 1.186 19 G CA 0.672 45.723 45.100 -0.083 0.000 0.779 19 G HN 0.410 nan 8.290 nan 0.000 0.543 20 L N 0.538 121.664 121.223 -0.160 0.000 2.005 20 L HA -0.008 4.335 4.340 0.006 0.000 0.207 20 L C 3.467 180.282 176.870 -0.092 0.000 1.072 20 L CA 1.031 55.789 54.840 -0.138 0.000 0.744 20 L CB -0.535 41.417 42.059 -0.178 0.000 0.895 20 L HN 0.316 nan 8.230 nan 0.000 0.433 21 A N 0.166 122.929 122.820 -0.096 0.000 1.908 21 A HA -0.207 4.116 4.320 0.006 0.000 0.218 21 A C 2.436 179.988 177.584 -0.053 0.000 1.181 21 A CA 1.867 53.864 52.037 -0.066 0.000 0.627 21 A CB -0.736 18.227 19.000 -0.062 0.000 0.818 21 A HN 0.426 nan 8.150 nan 0.000 0.445 22 A N 0.087 122.869 122.820 -0.064 0.000 2.121 22 A HA 0.018 4.341 4.320 0.006 0.000 0.218 22 A C 2.298 179.853 177.584 -0.048 0.000 1.154 22 A CA 1.837 53.839 52.037 -0.059 0.000 0.679 22 A CB -0.759 18.198 19.000 -0.073 0.000 0.795 22 A HN 1.018 nan 8.150 nan 0.000 0.458 23 S N -0.388 115.284 115.700 -0.047 0.000 2.561 23 S HA 0.058 4.531 4.470 0.006 0.000 0.225 23 S C 0.815 175.399 174.600 -0.028 0.000 0.977 23 S CA -0.310 57.867 58.200 -0.038 0.000 0.926 23 S CB -0.106 63.069 63.200 -0.042 0.000 0.769 23 S HN 0.417 nan 8.310 nan 0.000 0.533 24 R N 2.430 122.916 120.500 -0.025 0.000 2.410 24 R HA 0.417 4.760 4.340 0.006 0.000 0.288 24 R C -0.903 175.389 176.300 -0.013 0.000 1.051 24 R CA -0.607 55.485 56.100 -0.014 0.000 1.021 24 R CB -0.149 30.148 30.300 -0.006 0.000 1.032 24 R HN 0.250 nan 8.270 nan 0.000 0.481 25 D N 0.343 120.737 120.400 -0.009 0.000 2.414 25 D HA 0.200 4.843 4.640 0.006 0.000 0.242 25 D C 1.183 177.479 176.300 -0.006 0.000 1.129 25 D CA 1.126 55.121 54.000 -0.009 0.000 0.885 25 D CB 0.468 41.264 40.800 -0.006 0.000 1.198 25 D HN 0.699 nan 8.370 nan 0.000 0.437 26 G N 0.775 109.570 108.800 -0.009 0.000 2.179 26 G HA2 -0.202 3.761 3.960 0.006 0.000 0.257 26 G HA3 -0.202 3.761 3.960 0.006 0.000 0.257 26 G C -0.039 174.857 174.900 -0.007 0.000 1.010 26 G CA 0.260 45.356 45.100 -0.007 0.000 0.736 26 G HN 0.445 nan 8.290 nan 0.000 0.513 27 V N -0.004 119.903 119.914 -0.012 0.000 2.540 27 V HA 0.647 4.771 4.120 0.006 0.000 0.302 27 V C 0.084 176.162 176.094 -0.027 0.000 1.035 27 V CA -0.668 61.623 62.300 -0.015 0.000 0.873 27 V CB 2.000 33.815 31.823 -0.013 0.000 0.992 27 V HN 0.428 nan 8.190 nan 0.000 0.428 28 E N 3.956 124.139 120.200 -0.029 0.000 2.165 28 E HA 0.614 4.968 4.350 0.006 0.000 0.266 28 E C -1.769 174.800 176.600 -0.051 0.000 0.889 28 E CA -0.477 55.899 56.400 -0.041 0.000 0.756 28 E CB 2.046 31.725 29.700 -0.036 0.000 1.131 28 E HN 0.469 nan 8.360 nan 0.000 0.411 29 V N 4.999 124.871 119.914 -0.071 0.000 2.398 29 V HA 0.451 4.575 4.120 0.006 0.000 0.286 29 V C -0.420 175.604 176.094 -0.116 0.000 1.026 29 V CA -0.784 61.463 62.300 -0.089 0.000 0.868 29 V CB 1.348 33.110 31.823 -0.102 0.000 0.982 29 V HN 0.644 nan 8.190 nan 0.000 0.443 30 R N 3.366 123.799 120.500 -0.112 0.000 2.343 30 R HA 0.624 4.967 4.340 0.006 0.000 0.320 30 R C -0.970 175.234 176.300 -0.160 0.000 0.956 30 R CA -0.452 55.568 56.100 -0.133 0.000 0.836 30 R CB 1.736 31.978 30.300 -0.097 0.000 1.151 30 R HN 0.505 nan 8.270 nan 0.000 0.450 31 V N 4.718 124.488 119.914 -0.241 0.000 2.406 31 V HA 0.260 4.384 4.120 0.006 0.000 0.272 31 V C -0.465 175.523 176.094 -0.177 0.000 1.043 31 V CA -0.636 61.494 62.300 -0.283 0.000 0.915 31 V CB 1.096 32.560 31.823 -0.598 0.000 0.988 31 V HN 0.488 nan 8.190 nan 0.000 0.466 32 L N 5.376 126.553 121.223 -0.076 0.000 2.296 32 L HA 0.786 5.129 4.340 0.006 0.000 0.286 32 L C -0.057 176.916 176.870 0.171 0.000 1.023 32 L CA 0.479 55.345 54.840 0.043 0.000 0.812 32 L CB 1.907 44.021 42.059 0.091 0.000 1.223 32 L HN 0.767 nan 8.230 nan 0.000 0.421 33 T N 5.347 120.040 114.554 0.233 0.000 3.011 33 T HA 0.439 4.792 4.350 0.006 0.000 0.303 33 T C 0.326 175.193 174.700 0.279 0.000 0.997 33 T CA -0.468 61.853 62.100 0.369 0.000 1.007 33 T CB 0.583 69.678 68.868 0.378 0.000 1.017 33 T HN 0.583 nan 8.240 nan 0.000 0.443 34 L N 4.248 125.605 121.223 0.225 0.000 2.640 34 L HA 0.467 4.810 4.340 0.006 0.000 0.230 34 L C 0.468 177.437 176.870 0.165 0.000 1.123 34 L CA -0.394 54.486 54.840 0.067 0.000 0.900 34 L CB -0.066 41.889 42.059 -0.173 0.000 1.146 34 L HN 0.550 nan 8.230 nan 0.000 0.484 35 F N 2.673 122.669 119.950 0.076 0.000 2.556 35 F HA 0.421 4.952 4.527 0.006 0.000 0.344 35 F C 1.248 177.096 175.800 0.081 0.000 1.255 35 F CA -0.366 57.686 58.000 0.086 0.000 1.091 35 F CB -0.853 38.224 39.000 0.128 0.000 1.325 35 F HN 0.211 nan 8.300 nan 0.000 0.627 36 A N 4.516 127.308 122.820 -0.046 0.000 5.251 36 A HA -0.352 3.971 4.320 0.006 0.000 0.334 36 A C 1.161 178.699 177.584 -0.076 0.000 1.764 36 A CA 2.010 53.957 52.037 -0.150 0.000 0.708 36 A CB -1.580 17.200 19.000 -0.367 0.000 1.420 36 A HN 0.620 nan 8.150 nan 0.000 0.394 37 D N -0.119 120.216 120.400 -0.109 0.000 2.643 37 D HA 0.300 4.944 4.640 0.006 0.000 0.244 37 D C 1.110 177.434 176.300 0.040 0.000 1.257 37 D CA 0.537 54.526 54.000 -0.018 0.000 0.831 37 D CB 0.368 41.156 40.800 -0.020 0.000 1.043 37 D HN 0.653 nan 8.370 nan 0.000 0.488 38 E N 1.244 121.482 120.200 0.063 0.000 2.130 38 E HA -0.237 4.116 4.350 0.006 0.000 0.196 38 E C 1.904 178.726 176.600 0.369 0.000 0.998 38 E CA 1.205 57.750 56.400 0.242 0.000 0.806 38 E CB 0.259 30.172 29.700 0.355 0.000 0.738 38 E HN 0.246 nan 8.360 nan 0.000 0.459 39 A N 1.004 123.975 122.820 0.252 0.000 1.877 39 A HA -0.237 4.086 4.320 0.006 0.000 0.216 39 A C 1.979 179.660 177.584 0.161 0.000 1.186 39 A CA 1.681 53.833 52.037 0.191 0.000 0.620 39 A CB -0.514 18.541 19.000 0.092 0.000 0.822 39 A HN 0.311 nan 8.150 nan 0.000 0.443 40 E N -0.735 119.541 120.200 0.128 0.000 2.077 40 E HA -0.180 4.174 4.350 0.006 0.000 0.193 40 E C 2.376 179.076 176.600 0.166 0.000 0.989 40 E CA 0.772 57.235 56.400 0.106 0.000 0.800 40 E CB -0.157 29.583 29.700 0.067 0.000 0.746 40 E HN 0.373 nan 8.360 nan 0.000 0.452 41 R N 0.473 121.115 120.500 0.238 0.000 2.070 41 R HA -0.162 4.181 4.340 0.006 0.000 0.233 41 R C 2.058 178.637 176.300 0.466 0.000 1.137 41 R CA 0.983 57.286 56.100 0.339 0.000 0.945 41 R CB -0.942 29.568 30.300 0.351 0.000 0.845 41 R HN 0.395 nan 8.270 nan 0.000 0.430 42 W N 2.291 123.736 121.300 0.243 0.000 2.318 42 W HA -0.201 4.462 4.660 0.005 0.000 0.313 42 W C 1.854 178.309 176.519 -0.106 0.000 1.221 42 W CA 1.963 59.210 57.345 -0.163 0.000 1.266 42 W CB -0.859 28.470 29.460 -0.218 0.000 1.150 42 W HN 0.096 nan 8.180 nan 0.000 0.496 43 T N 0.846 115.535 114.554 0.225 0.000 2.674 43 T HA -0.211 4.143 4.350 0.006 0.000 0.265 43 T C 1.915 176.670 174.700 0.092 0.000 1.039 43 T CA 2.048 64.198 62.100 0.084 0.000 1.150 43 T CB -0.319 68.564 68.868 0.026 0.000 0.864 43 T HN 0.097 nan 8.240 nan 0.000 0.427 44 K N 1.047 121.514 120.400 0.112 0.000 2.097 44 K HA 0.003 4.327 4.320 0.006 0.000 0.206 44 K C 2.664 179.320 176.600 0.094 0.000 1.049 44 K CA 1.210 57.551 56.287 0.090 0.000 0.933 44 K CB -0.309 32.246 32.500 0.092 0.000 0.717 44 K HN 0.313 nan 8.250 nan 0.000 0.442 45 A N 1.464 124.360 122.820 0.127 0.000 1.855 45 A HA -0.141 4.183 4.320 0.006 0.000 0.215 45 A C 2.107 179.731 177.584 0.067 0.000 1.191 45 A CA 1.044 53.141 52.037 0.100 0.000 0.613 45 A CB -0.530 18.530 19.000 0.100 0.000 0.829 45 A HN 0.215 nan 8.150 nan 0.000 0.442 46 L N -0.756 120.524 121.223 0.094 0.000 2.093 46 L HA 0.147 4.490 4.340 0.006 0.000 0.208 46 L C 1.689 178.585 176.870 0.044 0.000 1.085 46 L CA 1.716 56.605 54.840 0.082 0.000 0.755 46 L CB -1.123 41.019 42.059 0.138 0.000 0.904 46 L HN 0.765 nan 8.230 nan 0.000 0.435 47 G N -0.796 108.028 108.800 0.040 0.000 2.614 47 G HA2 -0.407 3.556 3.960 0.006 0.000 0.303 47 G HA3 -0.407 3.556 3.960 0.006 0.000 0.303 47 G C 0.824 175.729 174.900 0.007 0.000 1.270 47 G CA 0.789 45.902 45.100 0.022 0.000 0.988 47 G HN 1.013 nan 8.290 nan 0.000 0.551 48 A N -0.061 122.761 122.820 0.003 0.000 2.251 48 A HA 0.387 4.710 4.320 0.006 0.000 0.209 48 A C 0.901 178.482 177.584 -0.006 0.000 1.187 48 A CA 1.319 53.353 52.037 -0.005 0.000 0.823 48 A CB -0.158 18.838 19.000 -0.005 0.000 0.846 48 A HN 0.599 nan 8.150 nan 0.000 0.486 49 D N 0.368 120.768 120.400 0.000 0.000 2.411 49 D HA 0.262 4.905 4.640 0.006 0.000 0.251 49 D C -0.188 176.110 176.300 -0.002 0.000 1.201 49 D CA -0.046 53.954 54.000 -0.000 0.000 0.996 49 D CB 0.542 41.345 40.800 0.005 0.000 1.101 49 D HN 0.339 nan 8.370 nan 0.000 0.504 50 E N -0.084 120.113 120.200 -0.005 0.000 2.242 50 E HA 0.273 4.626 4.350 0.006 0.000 0.275 50 E C -0.502 176.101 176.600 0.005 0.000 1.002 50 E CA -0.864 55.532 56.400 -0.007 0.000 0.841 50 E CB 1.581 31.272 29.700 -0.015 0.000 1.109 50 E HN 0.111 nan 8.360 nan 0.000 0.394 51 L N 2.380 123.610 121.223 0.013 0.000 2.410 51 L HA 0.127 4.471 4.340 0.006 0.000 0.273 51 L C -0.595 176.277 176.870 0.003 0.000 1.144 51 L CA 0.682 55.542 54.840 0.035 0.000 0.863 51 L CB 0.676 42.778 42.059 0.072 0.000 1.140 51 L HN 0.397 nan 8.230 nan 0.000 0.463 52 T N 4.870 119.421 114.554 -0.004 0.000 2.771 52 T HA 0.570 4.923 4.350 0.006 0.000 0.281 52 T C -0.536 174.138 174.700 -0.043 0.000 0.982 52 T CA -0.488 61.597 62.100 -0.025 0.000 0.978 52 T CB 1.330 70.184 68.868 -0.024 0.000 0.930 52 T HN 0.349 nan 8.240 nan 0.000 0.447 53 V N 4.525 124.401 119.914 -0.064 0.000 2.409 53 V HA 0.431 4.555 4.120 0.006 0.000 0.291 53 V C -0.280 175.764 176.094 -0.084 0.000 1.020 53 V CA -0.862 61.379 62.300 -0.097 0.000 0.848 53 V CB 1.174 32.907 31.823 -0.150 0.000 0.990 53 V HN 0.776 nan 8.190 nan 0.000 0.430 54 I N 5.453 125.976 120.570 -0.077 0.000 2.312 54 I HA 0.312 4.486 4.170 0.006 0.000 0.291 54 I C -0.059 176.022 176.117 -0.061 0.000 1.031 54 I CA 0.089 61.355 61.300 -0.057 0.000 1.293 54 I CB 1.557 39.532 38.000 -0.042 0.000 1.403 54 I HN 0.318 nan 8.210 nan 0.000 0.484 55 V N 6.810 126.696 119.914 -0.047 0.000 2.347 55 V HA 0.308 4.432 4.120 0.006 0.000 0.280 55 V C 0.099 176.188 176.094 -0.008 0.000 1.021 55 V CA -0.895 61.385 62.300 -0.033 0.000 0.847 55 V CB 1.068 32.873 31.823 -0.031 0.000 0.990 55 V HN 0.595 nan 8.190 nan 0.000 0.444 56 N N 4.968 123.671 118.700 0.005 0.000 2.402 56 N HA 0.171 4.914 4.740 0.006 0.000 0.252 56 N C 0.108 175.631 175.510 0.022 0.000 1.118 56 N CA -0.226 52.832 53.050 0.014 0.000 0.945 56 N CB 1.093 39.592 38.487 0.020 0.000 1.147 56 N HN 0.644 nan 8.380 nan 0.000 0.495 57 E N 1.537 121.746 120.200 0.015 0.000 2.376 57 E HA 0.114 4.467 4.350 0.006 0.000 0.254 57 E C 0.979 177.588 176.600 0.015 0.000 1.213 57 E CA -0.408 56.001 56.400 0.016 0.000 0.945 57 E CB 1.025 30.730 29.700 0.009 0.000 1.057 57 E HN 0.266 nan 8.360 nan 0.000 0.479 58 K N 0.838 121.245 120.400 0.012 0.000 2.365 58 K HA -0.062 4.261 4.320 0.006 0.000 0.199 58 K C 1.069 177.674 176.600 0.008 0.000 1.045 58 K CA 0.667 56.959 56.287 0.010 0.000 0.962 58 K CB -0.019 32.484 32.500 0.004 0.000 0.759 58 K HN 0.409 nan 8.250 nan 0.000 0.469 59 D N 0.158 120.562 120.400 0.007 0.000 2.219 59 D HA -0.096 4.547 4.640 0.006 0.000 0.205 59 D C 1.289 177.593 176.300 0.007 0.000 0.970 59 D CA 1.455 55.458 54.000 0.006 0.000 0.851 59 D CB 0.278 41.080 40.800 0.004 0.000 0.943 59 D HN 0.431 nan 8.370 nan 0.000 0.488 60 G N 0.832 109.637 108.800 0.009 0.000 2.213 60 G HA2 -0.261 3.703 3.960 0.006 0.000 0.226 60 G HA3 -0.261 3.703 3.960 0.006 0.000 0.226 60 G C 0.705 175.609 174.900 0.007 0.000 0.992 60 G CA 0.547 45.652 45.100 0.009 0.000 0.632 60 G HN 0.472 nan 8.290 nan 0.000 0.511 61 T N -0.999 113.558 114.554 0.005 0.000 2.828 61 T HA 0.615 4.969 4.350 0.006 0.000 0.290 61 T C -0.060 174.641 174.700 0.001 0.000 1.019 61 T CA 0.056 62.157 62.100 0.002 0.000 1.031 61 T CB 1.668 70.537 68.868 0.001 0.000 1.001 61 T HN 0.412 nan 8.240 nan 0.000 0.531 62 Q N 0.771 120.570 119.800 -0.003 0.000 2.310 62 Q HA 0.391 4.735 4.340 0.006 0.000 0.270 62 Q C -0.913 175.081 176.000 -0.010 0.000 1.025 62 Q CA -0.691 55.108 55.803 -0.006 0.000 0.772 62 Q CB 2.103 30.836 28.738 -0.008 0.000 1.253 62 Q HN 0.720 nan 8.270 nan 0.000 0.450 63 T N 1.741 116.288 114.554 -0.013 0.000 2.837 63 T HA 0.230 4.584 4.350 0.006 0.000 0.285 63 T C -0.210 174.475 174.700 -0.025 0.000 0.984 63 T CA -0.620 61.470 62.100 -0.016 0.000 1.049 63 T CB 1.109 69.969 68.868 -0.014 0.000 0.947 63 T HN 0.367 nan 8.240 nan 0.000 0.472 64 E N 2.136 122.322 120.200 -0.025 0.000 2.115 64 E HA 0.363 4.717 4.350 0.006 0.000 0.282 64 E C -0.792 175.788 176.600 -0.034 0.000 0.987 64 E CA -0.465 55.917 56.400 -0.031 0.000 0.797 64 E CB 1.285 30.970 29.700 -0.025 0.000 1.086 64 E HN 0.307 nan 8.360 nan 0.000 0.397 65 V N 4.873 124.760 119.914 -0.045 0.000 2.407 65 V HA 0.233 4.357 4.120 0.006 0.000 0.278 65 V C 0.091 176.158 176.094 -0.045 0.000 1.037 65 V CA -0.407 61.865 62.300 -0.047 0.000 0.900 65 V CB 1.133 32.918 31.823 -0.063 0.000 0.983 65 V HN 0.510 nan 8.190 nan 0.000 0.459 66 K N 3.538 123.916 120.400 -0.036 0.000 2.270 66 K HA 0.803 5.126 4.320 0.006 0.000 0.255 66 K C -0.549 176.032 176.600 -0.033 0.000 0.936 66 K CA -0.410 55.859 56.287 -0.031 0.000 0.809 66 K CB 2.204 34.689 32.500 -0.024 0.000 1.131 66 K HN 0.872 nan 8.250 nan 0.000 0.427 67 S N 2.113 117.793 115.700 -0.033 0.000 2.587 67 S HA 0.509 4.982 4.470 0.006 0.000 0.269 67 S C -1.297 173.280 174.600 -0.039 0.000 1.154 67 S CA -1.140 57.038 58.200 -0.038 0.000 0.824 67 S CB 1.911 65.083 63.200 -0.046 0.000 1.118 67 S HN 0.600 nan 8.310 nan 0.000 0.462 68 R N 0.735 121.205 120.500 -0.050 0.000 2.561 68 R HA 0.629 4.972 4.340 0.006 0.000 0.297 68 R C -2.955 173.290 176.300 -0.091 0.000 0.969 68 R CA -1.985 54.075 56.100 -0.066 0.000 0.879 68 R CB 1.886 32.151 30.300 -0.058 0.000 1.178 68 R HN 0.501 nan 8.270 nan 0.000 0.445 69 P HA 0.082 nan 4.420 nan 0.000 0.272 69 P C -0.032 177.183 177.300 -0.142 0.000 1.223 69 P CA -0.377 62.626 63.100 -0.162 0.000 0.784 69 P CB 0.956 32.497 31.700 -0.264 0.000 0.923 70 K N 1.462 121.789 120.400 -0.123 0.000 2.026 70 K HA 0.005 4.328 4.320 0.006 0.000 0.208 70 K C 0.273 176.802 176.600 -0.117 0.000 1.048 70 K CA 1.273 57.499 56.287 -0.102 0.000 0.929 70 K CB -0.168 32.282 32.500 -0.083 0.000 0.713 70 K HN 0.259 nan 8.250 nan 0.000 0.439 71 V N 0.290 120.115 119.914 -0.148 0.000 3.012 71 V HA 0.415 4.539 4.120 0.006 0.000 0.307 71 V C -1.794 174.161 176.094 -0.231 0.000 1.166 71 V CA -0.954 61.250 62.300 -0.160 0.000 0.974 71 V CB 1.909 33.660 31.823 -0.119 0.000 1.040 71 V HN 0.129 nan 8.190 nan 0.000 0.428 72 I N 5.016 125.431 120.570 -0.258 0.000 2.411 72 I HA 0.605 4.778 4.170 0.006 0.000 0.284 72 I C -0.195 175.808 176.117 -0.190 0.000 1.012 72 I CA -0.046 61.047 61.300 -0.344 0.000 1.119 72 I CB 1.828 39.478 38.000 -0.583 0.000 1.261 72 I HN 0.670 nan 8.210 nan 0.000 0.448 73 T N 3.839 118.311 114.554 -0.136 0.000 2.864 73 T HA 0.351 4.705 4.350 0.006 0.000 0.299 73 T C 0.235 174.928 174.700 -0.010 0.000 1.166 73 T CA -0.663 61.399 62.100 -0.063 0.000 1.007 73 T CB 1.641 70.466 68.868 -0.071 0.000 1.219 73 T HN 0.765 nan 8.240 nan 0.000 0.506 74 K N 0.967 121.374 120.400 0.011 0.000 2.358 74 K HA 0.274 4.598 4.320 0.006 0.000 0.197 74 K C -0.043 176.567 176.600 0.018 0.000 1.025 74 K CA -0.299 56.012 56.287 0.039 0.000 1.104 74 K CB 0.401 32.930 32.500 0.047 0.000 0.855 74 K HN 0.288 nan 8.250 nan 0.000 0.531 75 D N 2.762 123.152 120.400 -0.016 0.000 2.380 75 D HA 0.125 4.769 4.640 0.006 0.000 0.230 75 D C -1.545 174.704 176.300 -0.086 0.000 1.154 75 D CA -2.631 51.339 54.000 -0.050 0.000 0.859 75 D CB 1.768 42.525 40.800 -0.072 0.000 1.045 75 D HN -0.009 nan 8.370 nan 0.000 0.495 76 P HA -0.135 nan 4.420 nan 0.000 0.220 76 P C 1.143 178.246 177.300 -0.328 0.000 1.148 76 P CA 0.743 63.796 63.100 -0.078 0.000 0.803 76 P CB 0.502 32.253 31.700 0.085 0.000 0.782 77 E N 0.264 120.046 120.200 -0.696 0.000 2.077 77 E HA -0.152 4.202 4.350 0.006 0.000 0.193 77 E C 2.066 178.430 176.600 -0.392 0.000 0.989 77 E CA 1.076 56.894 56.400 -0.970 0.000 0.800 77 E CB -0.541 28.611 29.700 -0.913 0.000 0.746 77 E HN 0.159 nan 8.360 nan 0.000 0.452 78 I N 0.522 120.943 120.570 -0.248 0.000 2.286 78 I HA -0.190 3.983 4.170 0.006 0.000 0.245 78 I C 2.491 178.540 176.117 -0.114 0.000 1.104 78 I CA 0.902 62.114 61.300 -0.146 0.000 1.397 78 I CB -0.267 37.666 38.000 -0.112 0.000 1.072 78 I HN 0.200 nan 8.210 nan 0.000 0.417 79 A N 0.822 123.578 122.820 -0.107 0.000 1.897 79 A HA -0.070 4.253 4.320 0.006 0.000 0.215 79 A C 2.179 179.739 177.584 -0.041 0.000 1.181 79 A CA 1.202 53.198 52.037 -0.068 0.000 0.620 79 A CB -0.292 18.683 19.000 -0.042 0.000 0.821 79 A HN 0.281 nan 8.150 nan 0.000 0.443 80 I N -0.140 120.412 120.570 -0.030 0.000 2.867 80 I HA 0.037 4.210 4.170 0.006 0.000 0.265 80 I C 0.493 176.633 176.117 0.038 0.000 1.162 80 I CA 0.495 61.813 61.300 0.030 0.000 1.471 80 I CB -1.158 36.905 38.000 0.106 0.000 1.123 80 I HN 0.020 nan 8.210 nan 0.000 0.440 81 S N 1.477 117.182 115.700 0.009 0.000 2.515 81 S HA 0.313 4.786 4.470 0.006 0.000 0.285 81 S C 1.340 175.949 174.600 0.016 0.000 1.265 81 S CA 0.725 58.944 58.200 0.033 0.000 1.079 81 S CB 0.370 63.572 63.200 0.003 0.000 0.877 81 S HN 0.669 nan 8.310 nan 0.000 0.493 82 G N 2.215 111.033 108.800 0.030 0.000 2.179 82 G HA2 -0.213 3.750 3.960 0.006 0.000 0.260 82 G HA3 -0.213 3.750 3.960 0.006 0.000 0.260 82 G C 0.241 175.149 174.900 0.014 0.000 0.977 82 G CA -0.128 44.983 45.100 0.017 0.000 0.641 82 G HN 1.234 nan 8.290 nan 0.000 0.533 83 A N 0.387 123.217 122.820 0.017 0.000 2.492 83 A HA 0.510 4.833 4.320 0.006 0.000 0.254 83 A C 1.212 178.809 177.584 0.021 0.000 1.091 83 A CA 0.874 52.919 52.037 0.014 0.000 0.768 83 A CB 0.269 19.278 19.000 0.015 0.000 1.028 83 A HN 0.249 nan 8.150 nan 0.000 0.498 84 D N 0.991 121.401 120.400 0.017 0.000 2.213 84 D HA 0.052 4.696 4.640 0.006 0.000 0.205 84 D C 0.135 176.451 176.300 0.028 0.000 0.961 84 D CA 1.386 55.398 54.000 0.021 0.000 0.853 84 D CB 0.234 41.045 40.800 0.019 0.000 0.967 84 D HN 0.288 nan 8.370 nan 0.000 0.496 85 V N 1.197 121.127 119.914 0.027 0.000 2.638 85 V HA 0.335 4.459 4.120 0.006 0.000 0.306 85 V C -0.271 175.840 176.094 0.027 0.000 1.052 85 V CA -0.842 61.479 62.300 0.035 0.000 0.885 85 V CB 2.835 34.683 31.823 0.041 0.000 0.999 85 V HN -0.279 nan 8.190 nan 0.000 0.424 86 V N 5.808 125.744 119.914 0.037 0.000 2.376 86 V HA 0.528 4.652 4.120 0.006 0.000 0.287 86 V C -0.377 175.727 176.094 0.017 0.000 1.015 86 V CA -0.292 62.021 62.300 0.023 0.000 0.834 86 V CB 1.593 33.441 31.823 0.042 0.000 1.001 86 V HN 0.711 nan 8.190 nan 0.000 0.428 87 I N 5.854 126.411 120.570 -0.021 0.000 2.355 87 I HA 0.393 4.566 4.170 0.006 0.000 0.288 87 I C -0.898 175.160 176.117 -0.098 0.000 0.999 87 I CA -0.679 60.599 61.300 -0.037 0.000 1.163 87 I CB 1.798 39.783 38.000 -0.025 0.000 1.316 87 I HN 0.359 nan 8.210 nan 0.000 0.454 88 L N 6.499 127.656 121.223 -0.111 0.000 2.259 88 L HA 0.318 4.661 4.340 0.006 0.000 0.288 88 L C 0.237 177.060 176.870 -0.077 0.000 1.051 88 L CA 0.381 55.117 54.840 -0.173 0.000 0.824 88 L CB 0.942 42.891 42.059 -0.183 0.000 1.206 88 L HN 0.504 nan 8.230 nan 0.000 0.429 89 T N 3.676 118.183 114.554 -0.079 0.000 3.253 89 T HA 0.605 4.958 4.350 0.006 0.000 0.391 89 T C -0.431 174.265 174.700 -0.007 0.000 1.527 89 T CA -0.416 61.685 62.100 0.000 0.000 1.268 89 T CB 0.166 69.066 68.868 0.052 0.000 1.126 89 T HN 0.300 nan 8.240 nan 0.000 0.620 90 V N 0.274 120.182 119.914 -0.009 0.000 3.178 90 V HA 0.699 4.823 4.120 0.006 0.000 0.302 90 V C -3.080 172.880 176.094 -0.224 0.000 1.262 90 V CA -3.177 59.061 62.300 -0.105 0.000 1.030 90 V CB 1.432 33.184 31.823 -0.118 0.000 1.074 90 V HN 0.159 nan 8.190 nan 0.000 0.438 91 P HA 0.168 nan 4.420 nan 0.000 0.263 91 P C 0.971 177.895 177.300 -0.628 0.000 1.175 91 P CA 0.842 63.719 63.100 -0.371 0.000 0.761 91 P CB 0.780 32.256 31.700 -0.373 0.000 0.794 92 A N 4.014 126.567 122.820 -0.446 0.000 2.032 92 A HA -0.226 4.097 4.320 0.006 0.000 0.221 92 A C 1.717 179.111 177.584 -0.316 0.000 1.165 92 A CA 1.812 53.504 52.037 -0.574 0.000 0.645 92 A CB -1.584 17.401 19.000 -0.025 0.000 0.807 92 A HN 0.730 nan 8.150 nan 0.000 0.453 93 F N -1.102 118.777 119.950 -0.118 0.000 2.365 93 F HA 0.209 4.739 4.527 0.005 0.000 0.300 93 F C 1.970 177.772 175.800 0.002 0.000 1.090 93 F CA 0.725 58.716 58.000 -0.015 0.000 1.408 93 F CB -0.499 38.496 39.000 -0.007 0.000 1.060 93 F HN 0.138 nan 8.300 nan 0.000 0.534 94 A N -0.120 122.338 122.820 -0.604 0.000 2.169 94 A HA 0.018 4.342 4.320 0.006 0.000 0.212 94 A C 1.729 179.368 177.584 0.092 0.000 1.153 94 A CA 0.672 52.544 52.037 -0.274 0.000 0.756 94 A CB -1.374 17.412 19.000 -0.356 0.000 0.813 94 A HN 0.659 nan 8.150 nan 0.000 0.471 95 H N -0.649 118.475 119.070 0.089 0.000 2.319 95 H HA -0.170 4.390 4.556 0.006 0.000 0.299 95 H C 2.131 177.522 175.328 0.105 0.000 1.092 95 H CA 1.349 57.446 56.048 0.081 0.000 1.302 95 H CB 0.101 29.960 29.762 0.161 0.000 1.373 95 H HN 0.679 nan 8.280 nan 0.000 0.497 96 E N 0.563 120.976 120.200 0.354 0.000 2.086 96 E HA -0.212 4.142 4.350 0.006 0.000 0.200 96 E C 2.550 179.277 176.600 0.212 0.000 1.012 96 E CA 1.263 57.863 56.400 0.333 0.000 0.812 96 E CB -0.293 29.570 29.700 0.271 0.000 0.743 96 E HN 0.536 nan 8.360 nan 0.000 0.453 97 G N -0.777 108.071 108.800 0.081 0.000 2.422 97 G HA2 -0.259 3.704 3.960 0.006 0.000 0.218 97 G HA3 -0.259 3.704 3.960 0.006 0.000 0.218 97 G C 1.069 175.886 174.900 -0.138 0.000 1.146 97 G CA 1.089 46.148 45.100 -0.069 0.000 0.769 97 G HN 0.302 nan 8.290 nan 0.000 0.547 98 Y N -0.261 120.041 120.300 0.003 0.000 2.220 98 Y HA 0.107 4.660 4.550 0.006 0.000 0.291 98 Y C 2.535 178.412 175.900 -0.037 0.000 1.129 98 Y CA 0.597 58.660 58.100 -0.061 0.000 1.161 98 Y CB -0.513 37.846 38.460 -0.167 0.000 0.997 98 Y HN 0.124 nan 8.280 nan 0.000 0.522 99 F N 0.421 120.477 119.950 0.178 0.000 2.126 99 F HA -0.268 4.263 4.527 0.006 0.000 0.299 99 F C 2.384 178.218 175.800 0.057 0.000 1.096 99 F CA 1.486 59.527 58.000 0.069 0.000 1.255 99 F CB -1.096 37.903 39.000 -0.002 0.000 0.997 99 F HN 0.106 nan 8.300 nan 0.000 0.479 100 Q N -0.524 119.420 119.800 0.240 0.000 2.084 100 Q HA -0.136 4.208 4.340 0.006 0.000 0.202 100 Q C 2.476 178.548 176.000 0.120 0.000 0.978 100 Q CA 1.458 57.347 55.803 0.144 0.000 0.844 100 Q CB -0.406 28.398 28.738 0.111 0.000 0.898 100 Q HN 0.417 nan 8.270 nan 0.000 0.426 101 A N 1.183 124.077 122.820 0.123 0.000 1.929 101 A HA -0.158 4.165 4.320 0.006 0.000 0.216 101 A C 2.081 179.799 177.584 0.224 0.000 1.176 101 A CA 1.476 53.602 52.037 0.148 0.000 0.628 101 A CB -0.537 18.526 19.000 0.105 0.000 0.816 101 A HN 0.535 nan 8.150 nan 0.000 0.444 102 M N -1.615 118.112 119.600 0.211 0.000 2.349 102 M HA 0.229 4.713 4.480 0.006 0.000 0.266 102 M C 2.077 178.478 176.300 0.169 0.000 1.076 102 M CA 1.281 56.717 55.300 0.226 0.000 1.126 102 M CB -0.553 32.164 32.600 0.194 0.000 1.392 102 M HN 0.193 nan 8.290 nan 0.000 0.440 103 A N 2.288 125.178 122.820 0.116 0.000 1.909 103 A HA -0.170 4.153 4.320 0.006 0.000 0.221 103 A C -0.212 177.340 177.584 -0.053 0.000 1.223 103 A CA 2.325 54.385 52.037 0.038 0.000 0.658 103 A CB -2.315 16.701 19.000 0.027 0.000 0.831 103 A HN 0.619 nan 8.150 nan 0.000 0.462 104 P HA 0.125 nan 4.420 nan 0.000 0.257 104 P C -0.083 176.920 177.300 -0.495 0.000 1.281 104 P CA 0.663 63.536 63.100 -0.378 0.000 0.826 104 P CB -0.057 31.317 31.700 -0.543 0.000 1.237 105 Y N -1.861 118.459 120.300 0.032 0.000 2.423 105 Y HA 0.187 4.740 4.550 0.005 0.000 0.257 105 Y C 1.232 177.148 175.900 0.027 0.000 1.087 105 Y CA -0.591 57.526 58.100 0.028 0.000 1.258 105 Y CB -0.038 38.439 38.460 0.029 0.000 1.237 105 Y HN -0.286 nan 8.280 nan 0.000 0.517 106 V N 4.057 124.059 119.914 0.148 0.000 2.572 106 V HA 0.095 4.219 4.120 0.006 0.000 0.291 106 V C 0.094 176.227 176.094 0.065 0.000 1.039 106 V CA -0.377 61.985 62.300 0.103 0.000 1.055 106 V CB 0.687 32.567 31.823 0.095 0.000 0.969 106 V HN 0.441 nan 8.190 nan 0.000 0.482 107 Q N 3.784 123.617 119.800 0.057 0.000 2.260 107 Q HA 0.283 4.627 4.340 0.006 0.000 0.238 107 Q C 0.198 176.213 176.000 0.025 0.000 0.948 107 Q CA -0.632 55.194 55.803 0.038 0.000 0.895 107 Q CB 0.959 29.719 28.738 0.036 0.000 1.218 107 Q HN 0.658 nan 8.270 nan 0.000 0.470 108 D N 1.230 121.639 120.400 0.015 0.000 2.133 108 D HA -0.185 4.458 4.640 0.006 0.000 0.195 108 D C 1.864 178.167 176.300 0.006 0.000 0.997 108 D CA 2.224 56.228 54.000 0.006 0.000 0.840 108 D CB -0.151 40.650 40.800 0.002 0.000 0.947 108 D HN 0.715 nan 8.370 nan 0.000 0.452 109 S N -0.329 115.377 115.700 0.010 0.000 2.561 109 S HA 0.231 4.704 4.470 0.006 0.000 0.225 109 S C 1.016 175.624 174.600 0.014 0.000 0.977 109 S CA 0.093 58.299 58.200 0.009 0.000 0.926 109 S CB -0.161 63.045 63.200 0.010 0.000 0.769 109 S HN 0.254 nan 8.310 nan 0.000 0.533 110 A N 1.710 124.542 122.820 0.021 0.000 2.540 110 A HA 0.459 4.783 4.320 0.006 0.000 0.239 110 A C -0.105 177.497 177.584 0.029 0.000 1.061 110 A CA -0.327 51.728 52.037 0.030 0.000 0.758 110 A CB -0.143 18.883 19.000 0.042 0.000 0.991 110 A HN 0.632 nan 8.150 nan 0.000 0.502 111 L N 4.019 125.263 121.223 0.036 0.000 2.257 111 L HA 0.530 4.874 4.340 0.006 0.000 0.290 111 L C -0.518 176.391 176.870 0.065 0.000 1.044 111 L CA 0.039 54.903 54.840 0.041 0.000 0.810 111 L CB 0.455 42.538 42.059 0.040 0.000 1.193 111 L HN 0.551 nan 8.230 nan 0.000 0.425 112 I N 6.261 126.882 120.570 0.085 0.000 2.307 112 I HA 0.321 4.494 4.170 0.006 0.000 0.289 112 I C -0.630 175.612 176.117 0.208 0.000 1.021 112 I CA -0.608 60.782 61.300 0.150 0.000 1.224 112 I CB 1.307 39.416 38.000 0.181 0.000 1.376 112 I HN 0.285 nan 8.210 nan 0.000 0.470 113 V N 5.215 125.229 119.914 0.167 0.000 2.459 113 V HA 0.560 4.683 4.120 0.006 0.000 0.295 113 V C 0.586 176.662 176.094 -0.029 0.000 1.029 113 V CA -0.601 61.756 62.300 0.095 0.000 0.874 113 V CB 1.706 33.576 31.823 0.078 0.000 0.985 113 V HN 0.859 nan 8.190 nan 0.000 0.438 114 G N 3.795 112.365 108.800 -0.384 0.000 2.468 114 G HA2 0.577 4.540 3.960 0.006 0.000 0.320 114 G HA3 0.577 4.540 3.960 0.006 0.000 0.320 114 G C -1.068 173.613 174.900 -0.364 0.000 1.137 114 G CA -0.250 44.338 45.100 -0.853 0.000 0.984 114 G HN 0.572 nan 8.290 nan 0.000 0.462 115 L N 5.762 126.847 121.223 -0.230 0.000 2.457 115 L HA 0.449 4.793 4.340 0.006 0.000 0.252 115 L C -2.258 174.551 176.870 -0.101 0.000 1.132 115 L CA -1.848 52.871 54.840 -0.201 0.000 0.938 115 L CB 2.033 43.920 42.059 -0.286 0.000 1.246 115 L HN 0.310 nan 8.230 nan 0.000 0.476 116 P HA 0.311 nan 4.420 nan 0.000 0.281 116 P C 0.008 177.236 177.300 -0.120 0.000 1.281 116 P CA -0.389 62.664 63.100 -0.079 0.000 0.811 116 P CB 1.678 33.363 31.700 -0.026 0.000 1.154 117 S N -1.164 114.405 115.700 -0.217 0.000 2.371 117 S HA -0.033 4.440 4.470 0.006 0.000 0.221 117 S C 0.280 174.931 174.600 0.085 0.000 1.036 117 S CA 0.411 58.394 58.200 -0.363 0.000 0.965 117 S CB -0.436 62.490 63.200 -0.456 0.000 0.845 117 S HN 0.503 nan 8.310 nan 0.000 0.475 118 Q N -0.905 118.937 119.800 0.070 0.000 0.317 118 Q HA -0.182 4.161 4.340 0.006 0.000 0.301 118 Q C -0.337 175.753 176.000 0.149 0.000 1.090 118 Q CA 0.902 56.779 55.803 0.124 0.000 0.217 118 Q CB -1.232 27.613 28.738 0.178 0.000 5.644 118 Q HN 0.523 nan 8.270 nan 0.000 0.298 119 A N -0.099 122.814 122.820 0.155 0.000 2.371 119 A HA 0.557 4.880 4.320 0.006 0.000 0.257 119 A C 1.256 178.982 177.584 0.236 0.000 1.089 119 A CA 1.186 53.324 52.037 0.169 0.000 0.794 119 A CB 0.209 19.314 19.000 0.176 0.000 1.029 119 A HN 1.952 nan 8.150 nan 0.000 0.488 120 G N 0.368 109.277 108.800 0.181 0.000 2.159 120 G HA2 -0.312 3.651 3.960 0.006 0.000 0.256 120 G HA3 -0.312 3.651 3.960 0.006 0.000 0.256 120 G C 0.714 175.700 174.900 0.143 0.000 0.977 120 G CA 0.813 46.046 45.100 0.221 0.000 0.652 120 G HN 1.301 nan 8.290 nan 0.000 0.531 121 F N 1.377 121.319 119.950 -0.014 0.000 2.126 121 F HA -0.027 4.503 4.527 0.005 0.000 0.299 121 F C 2.351 178.052 175.800 -0.167 0.000 1.096 121 F CA 2.688 60.691 58.000 0.006 0.000 1.255 121 F CB 0.092 39.091 39.000 -0.001 0.000 0.997 121 F HN 0.320 nan 8.300 nan 0.000 0.479 122 E N -0.012 120.031 120.200 -0.262 0.000 2.107 122 E HA -0.114 4.239 4.350 0.006 0.000 0.191 122 E C 2.029 178.341 176.600 -0.481 0.000 0.982 122 E CA 1.576 57.690 56.400 -0.476 0.000 0.809 122 E CB -0.634 28.718 29.700 -0.580 0.000 0.756 122 E HN 0.514 nan 8.360 nan 0.000 0.459 123 F N 1.178 120.973 119.950 -0.258 0.000 2.095 123 F HA -0.256 4.274 4.527 0.004 0.000 0.298 123 F C 2.717 178.155 175.800 -0.603 0.000 1.104 123 F CA 1.102 58.920 58.000 -0.304 0.000 1.232 123 F CB -0.234 38.781 39.000 0.024 0.000 0.987 123 F HN 0.058 nan 8.300 nan 0.000 0.475 124 Q N 0.051 119.534 119.800 -0.529 0.000 2.050 124 Q HA -0.265 4.079 4.340 0.006 0.000 0.202 124 Q C 2.456 177.968 176.000 -0.813 0.000 0.980 124 Q CA 2.071 57.419 55.803 -0.759 0.000 0.840 124 Q CB -0.549 28.052 28.738 -0.229 0.000 0.898 124 Q HN 0.529 nan 8.270 nan 0.000 0.424 125 C N 0.536 119.166 119.300 -1.117 0.000 2.413 125 C HA -0.129 4.335 4.460 0.006 0.000 0.276 125 C C 2.718 177.303 174.990 -0.675 0.000 1.236 125 C CA 1.214 59.394 59.018 -1.397 0.000 1.735 125 C CB -0.873 26.091 27.740 -1.293 0.000 2.031 125 C HN 0.553 nan 8.230 nan 0.000 0.474 126 R N 0.323 120.553 120.500 -0.451 0.000 2.073 126 R HA -0.152 4.191 4.340 0.006 0.000 0.234 126 R C 1.977 178.228 176.300 -0.082 0.000 1.134 126 R CA 2.273 58.249 56.100 -0.207 0.000 0.952 126 R CB -0.603 29.609 30.300 -0.147 0.000 0.850 126 R HN 0.677 nan 8.270 nan 0.000 0.433 127 D N 0.274 120.619 120.400 -0.091 0.000 2.104 127 D HA -0.134 4.509 4.640 0.006 0.000 0.194 127 D C 1.707 177.961 176.300 -0.077 0.000 0.994 127 D CA 1.231 55.195 54.000 -0.059 0.000 0.830 127 D CB 0.078 40.792 40.800 -0.143 0.000 0.959 127 D HN 0.156 nan 8.370 nan 0.000 0.452 128 I N -0.112 120.363 120.570 -0.159 0.000 2.333 128 I HA -0.146 4.027 4.170 0.006 0.000 0.246 128 I C 2.056 178.134 176.117 -0.064 0.000 1.106 128 I CA 0.562 61.814 61.300 -0.080 0.000 1.411 128 I CB -0.079 37.889 38.000 -0.053 0.000 1.082 128 I HN 0.115 nan 8.210 nan 0.000 0.420 129 L N 0.282 121.434 121.223 -0.118 0.000 2.395 129 L HA 0.096 4.440 4.340 0.006 0.000 0.218 129 L C 1.704 178.545 176.870 -0.050 0.000 1.130 129 L CA 0.571 55.368 54.840 -0.071 0.000 0.826 129 L CB -1.120 40.883 42.059 -0.093 0.000 0.941 129 L HN 0.503 nan 8.230 nan 0.000 0.451 130 G N 1.141 109.914 108.800 -0.046 0.000 2.591 130 G HA2 -0.399 3.564 3.960 0.006 0.000 0.298 130 G HA3 -0.399 3.564 3.960 0.006 0.000 0.298 130 G C 0.521 175.413 174.900 -0.014 0.000 1.195 130 G CA 0.513 45.603 45.100 -0.017 0.000 0.989 130 G HN 0.279 nan 8.290 nan 0.000 0.551 131 D N 0.578 120.972 120.400 -0.009 0.000 2.309 131 D HA -0.008 4.635 4.640 0.006 0.000 0.212 131 D C 2.190 178.479 176.300 -0.017 0.000 0.968 131 D CA 1.490 55.486 54.000 -0.007 0.000 0.882 131 D CB -0.068 40.731 40.800 -0.002 0.000 0.918 131 D HN 0.424 nan 8.370 nan 0.000 0.503 132 K N 1.006 121.392 120.400 -0.024 0.000 2.366 132 K HA 0.080 4.403 4.320 0.006 0.000 0.198 132 K C 1.696 178.271 176.600 -0.041 0.000 1.044 132 K CA 0.747 57.018 56.287 -0.027 0.000 0.973 132 K CB -0.117 32.370 32.500 -0.022 0.000 0.767 132 K HN -0.032 nan 8.250 nan 0.000 0.475 133 A N 0.625 123.409 122.820 -0.059 0.000 1.933 133 A HA -0.034 4.290 4.320 0.006 0.000 0.218 133 A C 2.296 179.827 177.584 -0.088 0.000 1.175 133 A CA 1.717 53.698 52.037 -0.093 0.000 0.628 133 A CB -0.868 18.061 19.000 -0.119 0.000 0.814 133 A HN 0.395 nan 8.150 nan 0.000 0.444 134 A N -0.752 122.030 122.820 -0.064 0.000 2.119 134 A HA 0.358 4.681 4.320 0.006 0.000 0.217 134 A C 2.235 179.789 177.584 -0.050 0.000 1.153 134 A CA 1.539 53.540 52.037 -0.061 0.000 0.692 134 A CB -0.545 18.430 19.000 -0.042 0.000 0.799 134 A HN 0.848 nan 8.150 nan 0.000 0.458 135 A N 0.003 122.799 122.820 -0.041 0.000 1.887 135 A HA 0.337 4.660 4.320 0.006 0.000 0.212 135 A C 1.402 178.968 177.584 -0.031 0.000 1.198 135 A CA 0.926 52.945 52.037 -0.029 0.000 0.628 135 A CB -1.201 17.788 19.000 -0.019 0.000 0.847 135 A HN 0.952 nan 8.150 nan 0.000 0.449 136 V N -2.008 117.885 119.914 -0.034 0.000 3.319 136 V HA 0.532 4.655 4.120 0.006 0.000 0.303 136 V C 0.127 176.194 176.094 -0.045 0.000 1.094 136 V CA -0.491 61.793 62.300 -0.027 0.000 1.106 136 V CB 0.979 32.792 31.823 -0.016 0.000 1.099 136 V HN 0.216 nan 8.190 nan 0.000 0.476 137 S N 2.318 117.998 115.700 -0.032 0.000 2.501 137 S HA 0.734 5.207 4.470 0.006 0.000 0.301 137 S C -0.428 174.153 174.600 -0.032 0.000 1.096 137 S CA -0.621 57.550 58.200 -0.048 0.000 1.063 137 S CB 1.261 64.438 63.200 -0.038 0.000 1.042 137 S HN 0.735 nan 8.310 nan 0.000 0.494 138 M N 3.123 122.684 119.600 -0.065 0.000 2.125 138 M HA 0.440 4.923 4.480 0.006 0.000 0.321 138 M C -0.820 175.467 176.300 -0.022 0.000 0.983 138 M CA 0.002 55.297 55.300 -0.008 0.000 0.934 138 M CB 1.471 34.020 32.600 -0.084 0.000 1.542 138 M HN 0.459 nan 8.290 nan 0.000 0.424 139 M N 2.171 121.786 119.600 0.024 0.000 2.227 139 M HA 0.440 4.923 4.480 0.006 0.000 0.335 139 M C -1.047 175.160 176.300 -0.156 0.000 1.053 139 M CA -0.084 55.162 55.300 -0.090 0.000 0.973 139 M CB 1.424 33.989 32.600 -0.058 0.000 1.623 139 M HN 0.558 nan 8.290 nan 0.000 0.434 140 S N 4.566 120.105 115.700 -0.268 0.000 2.530 140 S HA 0.548 5.021 4.470 0.006 0.000 0.322 140 S C -1.085 173.283 174.600 -0.386 0.000 1.085 140 S CA -0.474 57.538 58.200 -0.312 0.000 1.096 140 S CB 0.501 63.586 63.200 -0.191 0.000 0.988 140 S HN 0.520 nan 8.310 nan 0.000 0.466 141 F N 2.707 122.445 119.950 -0.353 0.000 2.404 141 F HA 0.247 4.778 4.527 0.008 0.000 0.339 141 F C 1.860 177.503 175.800 -0.262 0.000 1.105 141 F CA -0.785 57.011 58.000 -0.339 0.000 1.087 141 F CB 1.030 39.785 39.000 -0.409 0.000 1.143 141 F HN 0.689 nan 8.300 nan 0.000 0.491 142 E N -0.027 120.128 120.200 -0.076 0.000 2.058 142 E HA -0.121 4.232 4.350 0.006 0.000 0.194 142 E C 0.660 177.236 176.600 -0.040 0.000 0.997 142 E CA 1.420 57.770 56.400 -0.085 0.000 0.801 142 E CB -0.090 29.551 29.700 -0.098 0.000 0.746 142 E HN 0.532 nan 8.360 nan 0.000 0.450 143 T N -1.180 113.363 114.554 -0.018 0.000 2.647 143 T HA 0.394 4.747 4.350 0.006 0.000 0.295 143 T C -1.777 172.886 174.700 -0.061 0.000 1.126 143 T CA -0.870 61.225 62.100 -0.008 0.000 1.040 143 T CB 1.147 70.038 68.868 0.039 0.000 1.472 143 T HN 0.111 nan 8.240 nan 0.000 0.500 144 L N 3.681 124.873 121.223 -0.052 0.000 2.367 144 L HA 0.432 4.775 4.340 0.006 0.000 0.275 144 L C -1.376 175.349 176.870 -0.242 0.000 1.129 144 L CA -1.505 53.259 54.840 -0.127 0.000 0.839 144 L CB 1.031 43.097 42.059 0.012 0.000 1.133 144 L HN 0.439 nan 8.230 nan 0.000 0.453 145 P HA -0.161 nan 4.420 nan 0.000 0.217 145 P C -0.563 176.367 177.300 -0.616 0.000 1.148 145 P CA 1.458 64.095 63.100 -0.772 0.000 0.834 145 P CB -0.084 30.762 31.700 -1.425 0.000 0.783 146 W N -1.110 120.232 121.300 0.070 0.000 2.799 146 W HA 0.648 5.312 4.660 0.007 0.000 0.349 146 W C -0.470 176.080 176.519 0.051 0.000 1.100 146 W CA -1.334 56.043 57.345 0.053 0.000 1.174 146 W CB 1.028 30.514 29.460 0.044 0.000 1.427 146 W HN -0.219 nan 8.180 nan 0.000 0.547 147 A N 2.339 125.331 122.820 0.286 0.000 2.260 147 A HA 0.665 4.988 4.320 0.006 0.000 0.312 147 A C -0.270 177.420 177.584 0.177 0.000 1.321 147 A CA -0.260 51.896 52.037 0.198 0.000 0.928 147 A CB -0.334 18.757 19.000 0.152 0.000 1.158 147 A HN 0.671 nan 8.150 nan 0.000 0.542 148 C N 1.380 120.770 119.300 0.149 0.000 2.898 148 C HA 0.971 5.435 4.460 0.006 0.000 0.304 148 C C -0.540 174.464 174.990 0.025 0.000 1.237 148 C CA -1.054 58.007 59.018 0.072 0.000 1.529 148 C CB 1.261 29.029 27.740 0.048 0.000 2.021 148 C HN 1.019 nan 8.230 nan 0.000 0.474 149 R N 1.203 121.690 120.500 -0.022 0.000 2.604 149 R HA 0.711 5.054 4.340 0.006 0.000 0.281 149 R C -1.223 175.016 176.300 -0.102 0.000 1.020 149 R CA -0.579 55.492 56.100 -0.050 0.000 0.899 149 R CB 1.159 31.441 30.300 -0.030 0.000 1.205 149 R HN 0.877 nan 8.270 nan 0.000 0.450 150 I N 4.435 124.909 120.570 -0.159 0.000 2.648 150 I HA -0.016 4.158 4.170 0.006 0.000 0.284 150 I C 1.108 177.140 176.117 -0.142 0.000 1.153 150 I CA 0.473 61.631 61.300 -0.238 0.000 1.426 150 I CB 0.906 38.682 38.000 -0.373 0.000 1.381 150 I HN 0.632 nan 8.210 nan 0.000 0.571 151 K N 3.890 124.216 120.400 -0.123 0.000 2.350 151 K HA 0.179 4.503 4.320 0.006 0.000 0.196 151 K C 0.166 176.732 176.600 -0.058 0.000 1.084 151 K CA 0.421 56.663 56.287 -0.074 0.000 0.967 151 K CB 0.603 33.069 32.500 -0.057 0.000 0.950 151 K HN 0.562 nan 8.250 nan 0.000 0.512 152 E N 0.666 120.824 120.200 -0.071 0.000 2.343 152 E HA 0.114 4.467 4.350 0.006 0.000 0.260 152 E C -1.511 175.058 176.600 -0.052 0.000 0.908 152 E CA -0.463 55.917 56.400 -0.033 0.000 0.814 152 E CB 0.855 30.540 29.700 -0.025 0.000 1.302 152 E HN -0.033 nan 8.360 nan 0.000 0.408 153 F N 3.863 123.717 119.950 -0.159 0.000 2.629 153 F HA 0.220 4.750 4.527 0.005 0.000 0.377 153 F C 1.485 177.199 175.800 -0.143 0.000 1.101 153 F CA 2.196 60.076 58.000 -0.200 0.000 1.301 153 F CB 0.626 39.537 39.000 -0.148 0.000 1.062 153 F HN 0.760 nan 8.300 nan 0.000 0.583 154 G N 5.099 113.197 108.800 -1.170 0.000 2.304 154 G HA2 -0.380 3.584 3.960 0.006 0.000 0.252 154 G HA3 -0.380 3.584 3.960 0.006 0.000 0.252 154 G C 1.041 175.745 174.900 -0.327 0.000 1.014 154 G CA 0.674 45.071 45.100 -1.172 0.000 0.619 154 G HN 0.904 nan 8.290 nan 0.000 0.525 155 R N -0.741 119.661 120.500 -0.164 0.000 2.582 155 R HA 0.437 4.780 4.340 0.006 0.000 0.285 155 R C 0.516 176.806 176.300 -0.017 0.000 0.940 155 R CA 0.385 56.468 56.100 -0.028 0.000 1.072 155 R CB 0.730 31.022 30.300 -0.014 0.000 1.527 155 R HN 0.283 nan 8.270 nan 0.000 0.538 156 K N 1.326 121.700 120.400 -0.045 0.000 2.553 156 K HA 0.398 4.721 4.320 0.006 0.000 0.250 156 K C -2.100 174.446 176.600 -0.090 0.000 0.953 156 K CA -0.634 55.623 56.287 -0.050 0.000 0.800 156 K CB 3.031 35.504 32.500 -0.046 0.000 1.243 156 K HN -0.039 nan 8.250 nan 0.000 0.435 157 V N 2.789 122.653 119.914 -0.083 0.000 2.925 157 V HA 0.483 4.606 4.120 0.006 0.000 0.311 157 V C -1.495 174.538 176.094 -0.102 0.000 1.104 157 V CA -0.528 61.703 62.300 -0.116 0.000 0.954 157 V CB 2.019 33.771 31.823 -0.118 0.000 1.022 157 V HN 0.914 nan 8.190 nan 0.000 0.427 158 E N 3.595 123.740 120.200 -0.092 0.000 2.171 158 E HA 0.595 4.948 4.350 0.006 0.000 0.271 158 E C -1.587 174.973 176.600 -0.067 0.000 0.916 158 E CA -0.640 55.718 56.400 -0.071 0.000 0.774 158 E CB 2.133 31.806 29.700 -0.044 0.000 1.128 158 E HN 0.556 nan 8.360 nan 0.000 0.403 159 V N 6.587 126.459 119.914 -0.070 0.000 2.348 159 V HA 0.047 4.171 4.120 0.006 0.000 0.270 159 V C 1.029 177.137 176.094 0.024 0.000 1.037 159 V CA -0.408 61.877 62.300 -0.025 0.000 0.872 159 V CB 0.998 32.782 31.823 -0.065 0.000 1.002 159 V HN 0.804 nan 8.190 nan 0.000 0.464 160 L N 3.954 125.209 121.223 0.052 0.000 2.217 160 L HA 0.305 4.648 4.340 0.006 0.000 0.211 160 L C 1.100 178.013 176.870 0.071 0.000 1.107 160 L CA 1.279 56.152 54.840 0.055 0.000 0.783 160 L CB -1.183 40.912 42.059 0.060 0.000 0.919 160 L HN 0.799 nan 8.230 nan 0.000 0.442 161 G N -1.470 107.393 108.800 0.104 0.000 2.616 161 G HA2 0.406 4.370 3.960 0.006 0.000 0.294 161 G HA3 0.406 4.370 3.960 0.006 0.000 0.294 161 G C -1.393 173.607 174.900 0.166 0.000 1.489 161 G CA -0.160 45.006 45.100 0.109 0.000 0.836 161 G HN -0.147 nan 8.290 nan 0.000 0.527 162 T N 0.188 114.829 114.554 0.145 0.000 2.879 162 T HA 0.544 4.897 4.350 0.006 0.000 0.290 162 T C -0.168 174.559 174.700 0.044 0.000 0.993 162 T CA -0.637 61.567 62.100 0.173 0.000 0.975 162 T CB 1.010 70.072 68.868 0.325 0.000 0.981 162 T HN 0.486 nan 8.240 nan 0.000 0.439 163 K N 3.074 123.460 120.400 -0.022 0.000 2.414 163 K HA 0.164 4.488 4.320 0.006 0.000 0.272 163 K C 1.169 177.715 176.600 -0.090 0.000 0.993 163 K CA -0.232 56.010 56.287 -0.075 0.000 0.964 163 K CB 0.624 33.063 32.500 -0.101 0.000 0.925 163 K HN 0.616 nan 8.250 nan 0.000 0.487 164 S N 0.510 116.144 115.700 -0.110 0.000 2.357 164 S HA -0.067 4.406 4.470 0.006 0.000 0.221 164 S C 0.763 175.306 174.600 -0.094 0.000 1.031 164 S CA 0.652 58.795 58.200 -0.096 0.000 0.982 164 S CB 0.081 63.219 63.200 -0.103 0.000 0.853 164 S HN 0.578 nan 8.310 nan 0.000 0.458 165 V N -0.481 119.368 119.914 -0.107 0.000 2.914 165 V HA 0.893 5.017 4.120 0.006 0.000 0.314 165 V C -1.105 174.930 176.094 -0.098 0.000 1.084 165 V CA -1.058 61.191 62.300 -0.085 0.000 0.963 165 V CB 1.847 33.631 31.823 -0.064 0.000 1.025 165 V HN 0.136 nan 8.190 nan 0.000 0.432 166 L N 2.281 123.516 121.223 0.019 0.000 2.513 166 L HA 0.928 5.271 4.340 0.006 0.000 0.261 166 L C -0.093 176.784 176.870 0.012 0.000 0.945 166 L CA -0.061 54.801 54.840 0.037 0.000 0.848 166 L CB 1.890 44.071 42.059 0.202 0.000 1.334 166 L HN 1.276 nan 8.230 nan 0.000 0.407 167 A N 2.956 125.694 122.820 -0.136 0.000 2.306 167 A HA 1.005 5.328 4.320 0.006 0.000 0.330 167 A C -0.824 176.499 177.584 -0.435 0.000 1.146 167 A CA 0.133 52.037 52.037 -0.222 0.000 0.827 167 A CB 1.368 20.257 19.000 -0.185 0.000 1.178 167 A HN 1.164 nan 8.150 nan 0.000 0.490 168 A N 0.793 123.253 122.820 -0.599 0.000 2.486 168 A HA 0.751 5.075 4.320 0.006 0.000 0.300 168 A C -0.003 177.276 177.584 -0.510 0.000 1.048 168 A CA 0.119 51.621 52.037 -0.890 0.000 0.696 168 A CB 1.094 18.924 19.000 -1.950 0.000 1.278 168 A HN 2.022 nan 8.150 nan 0.000 0.405 169 S N 0.599 116.067 115.700 -0.386 0.000 2.713 169 S HA 0.851 5.324 4.470 0.006 0.000 0.283 169 S C -0.674 173.798 174.600 -0.214 0.000 1.161 169 S CA -0.508 57.565 58.200 -0.212 0.000 0.999 169 S CB 1.378 64.532 63.200 -0.076 0.000 1.039 169 S HN 1.783 nan 8.310 nan 0.000 0.548 170 L N 0.825 121.961 121.223 -0.144 0.000 2.505 170 L HA 0.598 4.942 4.340 0.006 0.000 0.266 170 L C -1.658 175.125 176.870 -0.145 0.000 0.954 170 L CA -0.476 54.279 54.840 -0.143 0.000 0.852 170 L CB 1.596 43.577 42.059 -0.131 0.000 1.282 170 L HN 0.847 nan 8.230 nan 0.000 0.403 171 I N 4.861 125.318 120.570 -0.187 0.000 2.306 171 I HA 0.321 4.494 4.170 0.006 0.000 0.288 171 I C -0.016 176.007 176.117 -0.156 0.000 1.036 171 I CA -0.628 60.536 61.300 -0.227 0.000 1.221 171 I CB 0.949 38.715 38.000 -0.389 0.000 1.385 171 I HN 0.527 nan 8.210 nan 0.000 0.472 172 K N 4.356 124.685 120.400 -0.117 0.000 2.368 172 K HA 0.331 4.654 4.320 0.006 0.000 0.282 172 K C 0.635 177.187 176.600 -0.080 0.000 1.035 172 K CA -0.185 56.053 56.287 -0.082 0.000 0.973 172 K CB 1.120 33.584 32.500 -0.061 0.000 0.957 172 K HN 0.745 nan 8.250 nan 0.000 0.474 173 G N 0.275 109.036 108.800 -0.065 0.000 2.510 173 G HA2 0.035 3.998 3.960 0.006 0.000 0.280 173 G HA3 0.035 3.998 3.960 0.006 0.000 0.280 173 G C 0.949 175.825 174.900 -0.040 0.000 1.386 173 G CA -0.302 44.764 45.100 -0.057 0.000 1.047 173 G HN 0.651 nan 8.290 nan 0.000 0.527 174 T N -2.363 112.171 114.554 -0.033 0.000 3.014 174 T HA 0.355 4.708 4.350 0.006 0.000 0.263 174 T C 1.256 175.945 174.700 -0.017 0.000 1.078 174 T CA 0.816 62.903 62.100 -0.023 0.000 1.135 174 T CB -0.116 68.741 68.868 -0.019 0.000 0.895 174 T HN 0.787 nan 8.240 nan 0.000 0.480 175 A N 1.687 124.497 122.820 -0.016 0.000 2.388 175 A HA 0.452 4.775 4.320 0.006 0.000 0.257 175 A C 0.128 177.706 177.584 -0.010 0.000 1.095 175 A CA -0.653 51.378 52.037 -0.010 0.000 0.791 175 A CB 0.197 19.193 19.000 -0.007 0.000 1.029 175 A HN 0.415 nan 8.150 nan 0.000 0.489 176 K N 2.276 122.673 120.400 -0.005 0.000 2.310 176 K HA 0.238 4.561 4.320 0.006 0.000 0.290 176 K C 0.584 177.184 176.600 0.000 0.000 1.077 176 K CA 0.067 56.352 56.287 -0.003 0.000 0.922 176 K CB 0.457 32.956 32.500 -0.001 0.000 1.057 176 K HN 0.881 nan 8.250 nan 0.000 0.479 177 T N -1.350 113.204 114.554 0.000 0.000 2.824 177 T HA 0.258 4.611 4.350 0.006 0.000 0.277 177 T C 0.797 175.504 174.700 0.010 0.000 0.975 177 T CA -1.089 61.015 62.100 0.007 0.000 0.966 177 T CB 0.802 69.674 68.868 0.006 0.000 1.054 177 T HN 0.282 nan 8.240 nan 0.000 0.533 178 V N -0.733 119.191 119.914 0.017 0.000 3.178 178 V HA 0.201 4.324 4.120 0.006 0.000 0.306 178 V C 0.353 176.461 176.094 0.024 0.000 1.107 178 V CA -0.817 61.496 62.300 0.021 0.000 1.195 178 V CB -0.350 31.490 31.823 0.027 0.000 0.993 178 V HN 0.973 nan 8.190 nan 0.000 0.493 179 D N 4.119 124.535 120.400 0.026 0.000 2.389 179 D HA 0.225 4.868 4.640 0.006 0.000 0.263 179 D C -1.540 174.783 176.300 0.039 0.000 1.255 179 D CA -1.026 52.990 54.000 0.026 0.000 0.914 179 D CB 1.336 42.153 40.800 0.027 0.000 1.116 179 D HN 0.441 nan 8.370 nan 0.000 0.502 180 P HA -0.186 nan 4.420 nan 0.000 0.213 180 P C 1.359 178.701 177.300 0.070 0.000 1.170 180 P CA 0.496 63.618 63.100 0.037 0.000 0.902 180 P CB 0.148 31.843 31.700 -0.008 0.000 0.789 181 L N -0.184 121.070 121.223 0.052 0.000 2.005 181 L HA -0.140 4.204 4.340 0.006 0.000 0.207 181 L C 2.375 179.341 176.870 0.160 0.000 1.072 181 L CA 2.440 57.339 54.840 0.098 0.000 0.744 181 L CB -1.532 40.559 42.059 0.054 0.000 0.895 181 L HN -0.005 nan 8.230 nan 0.000 0.433 182 S N -2.889 112.874 115.700 0.105 0.000 2.402 182 S HA -0.159 4.314 4.470 0.006 0.000 0.229 182 S C 1.852 176.520 174.600 0.114 0.000 1.021 182 S CA 1.420 59.679 58.200 0.098 0.000 0.974 182 S CB -1.062 62.174 63.200 0.059 0.000 0.800 182 S HN 0.493 nan 8.310 nan 0.000 0.484 183 T N 3.155 117.776 114.554 0.113 0.000 2.737 183 T HA 0.110 4.463 4.350 0.006 0.000 0.265 183 T C 1.751 176.558 174.700 0.178 0.000 1.038 183 T CA 1.065 63.234 62.100 0.115 0.000 1.144 183 T CB -0.404 68.517 68.868 0.088 0.000 0.866 183 T HN 0.167 nan 8.240 nan 0.000 0.434 184 L N 1.213 122.581 121.223 0.241 0.000 2.042 184 L HA -0.130 4.214 4.340 0.006 0.000 0.210 184 L C 2.719 179.911 176.870 0.536 0.000 1.076 184 L CA 1.808 56.878 54.840 0.382 0.000 0.749 184 L CB -1.246 41.031 42.059 0.363 0.000 0.893 184 L HN 0.306 nan 8.230 nan 0.000 0.432 185 Q N -0.397 119.651 119.800 0.413 0.000 2.077 185 Q HA -0.254 4.089 4.340 0.006 0.000 0.206 185 Q C 2.168 178.237 176.000 0.116 0.000 0.989 185 Q CA 1.881 57.773 55.803 0.149 0.000 0.853 185 Q CB -0.401 28.386 28.738 0.081 0.000 0.907 185 Q HN 0.300 nan 8.270 nan 0.000 0.418 186 M N -0.452 119.225 119.600 0.128 0.000 2.108 186 M HA -0.180 4.303 4.480 0.006 0.000 0.261 186 M C 1.733 178.090 176.300 0.095 0.000 1.066 186 M CA 1.625 56.977 55.300 0.086 0.000 1.107 186 M CB -0.453 32.190 32.600 0.071 0.000 1.356 186 M HN 0.406 nan 8.290 nan 0.000 0.406 187 L N -1.214 120.098 121.223 0.147 0.000 2.093 187 L HA -0.234 4.109 4.340 0.006 0.000 0.208 187 L C 2.455 179.346 176.870 0.035 0.000 1.085 187 L CA 1.047 55.936 54.840 0.082 0.000 0.755 187 L CB -1.023 41.085 42.059 0.082 0.000 0.904 187 L HN 0.431 nan 8.230 nan 0.000 0.435 188 H N -0.720 118.407 119.070 0.095 0.000 2.497 188 H HA 0.121 4.681 4.556 0.006 0.000 0.282 188 H C 1.427 176.775 175.328 0.034 0.000 1.003 188 H CA 0.675 56.789 56.048 0.109 0.000 1.307 188 H CB 0.668 30.426 29.762 -0.007 0.000 1.437 188 H HN 0.428 nan 8.280 nan 0.000 0.544 189 G N 0.455 109.306 108.800 0.085 0.000 2.475 189 G HA2 -0.276 3.687 3.960 0.006 0.000 0.223 189 G HA3 -0.276 3.687 3.960 0.006 0.000 0.223 189 G C 1.063 175.944 174.900 -0.031 0.000 1.201 189 G CA 0.407 45.521 45.100 0.024 0.000 0.962 189 G HN 0.422 nan 8.290 nan 0.000 0.586 190 A N -0.269 122.533 122.820 -0.030 0.000 1.968 190 A HA 0.435 4.758 4.320 0.006 0.000 0.217 190 A C 1.030 178.550 177.584 -0.107 0.000 1.169 190 A CA 2.337 54.340 52.037 -0.058 0.000 0.638 190 A CB -0.176 18.804 19.000 -0.032 0.000 0.812 190 A HN 0.668 nan 8.150 nan 0.000 0.446 191 E N -0.762 119.380 120.200 -0.097 0.000 2.314 191 E HA 0.403 4.757 4.350 0.006 0.000 0.272 191 E C -2.932 173.560 176.600 -0.180 0.000 0.884 191 E CA -2.418 53.899 56.400 -0.140 0.000 0.753 191 E CB 2.104 31.773 29.700 -0.053 0.000 1.213 191 E HN 0.040 nan 8.360 nan 0.000 0.432 192 P HA 0.042 nan 4.420 nan 0.000 0.274 192 P C -0.638 176.366 177.300 -0.494 0.000 1.237 192 P CA -0.452 62.458 63.100 -0.317 0.000 0.793 192 P CB 0.531 32.131 31.700 -0.167 0.000 0.977 193 V N 3.451 123.218 119.914 -0.245 0.000 2.397 193 V HA 0.051 4.175 4.120 0.006 0.000 0.262 193 V C 0.138 176.208 176.094 -0.040 0.000 1.047 193 V CA 0.191 62.383 62.300 -0.181 0.000 1.003 193 V CB -1.572 30.203 31.823 -0.080 0.000 1.037 193 V HN 0.312 nan 8.190 nan 0.000 0.480 194 F N 5.320 125.243 119.950 -0.046 0.000 2.456 194 F HA 0.489 5.019 4.527 0.005 0.000 0.358 194 F C 0.789 176.557 175.800 -0.054 0.000 1.095 194 F CA -0.785 57.191 58.000 -0.039 0.000 1.216 194 F CB 0.561 39.570 39.000 0.015 0.000 1.125 194 F HN 0.527 nan 8.300 nan 0.000 0.549 195 R N 2.452 123.021 120.500 0.115 0.000 2.832 195 R HA 0.786 5.129 4.340 0.006 0.000 0.271 195 R C -1.848 174.410 176.300 -0.070 0.000 0.996 195 R CA -1.102 55.010 56.100 0.019 0.000 0.977 195 R CB 1.380 31.688 30.300 0.012 0.000 1.168 195 R HN 0.501 nan 8.270 nan 0.000 0.482 196 L N 2.258 123.442 121.223 -0.064 0.000 2.255 196 L HA 0.494 4.838 4.340 0.006 0.000 0.289 196 L C -0.381 176.437 176.870 -0.086 0.000 1.046 196 L CA -0.160 54.615 54.840 -0.108 0.000 0.816 196 L CB 1.097 43.110 42.059 -0.078 0.000 1.197 196 L HN 0.928 nan 8.230 nan 0.000 0.427 197 A N 4.773 127.520 122.820 -0.121 0.000 2.498 197 A HA 0.178 4.501 4.320 0.006 0.000 0.239 197 A C 1.152 178.714 177.584 -0.038 0.000 1.068 197 A CA 0.013 52.006 52.037 -0.074 0.000 0.766 197 A CB 0.159 19.098 19.000 -0.101 0.000 1.003 197 A HN 0.904 nan 8.150 nan 0.000 0.497 198 K N 0.015 120.417 120.400 0.005 0.000 2.097 198 K HA -0.089 4.234 4.320 0.006 0.000 0.206 198 K C 0.501 177.149 176.600 0.079 0.000 1.049 198 K CA 1.295 57.603 56.287 0.036 0.000 0.933 198 K CB -0.031 32.500 32.500 0.051 0.000 0.717 198 K HN 0.785 nan 8.250 nan 0.000 0.442 199 H N -1.363 117.693 119.070 -0.023 0.000 2.974 199 H HA 0.010 4.569 4.556 0.006 0.000 0.366 199 H C 0.168 175.478 175.328 -0.030 0.000 1.155 199 H CA -0.750 55.293 56.048 -0.008 0.000 1.186 199 H CB 1.281 31.013 29.762 -0.050 0.000 1.799 199 H HN -0.027 nan 8.280 nan 0.000 0.541 200 F N 3.351 123.242 119.950 -0.097 0.000 2.216 200 F HA -0.039 4.492 4.527 0.007 0.000 0.300 200 F C 1.333 177.177 175.800 0.073 0.000 1.085 200 F CA 0.887 58.855 58.000 -0.054 0.000 1.326 200 F CB -0.542 38.364 39.000 -0.158 0.000 1.027 200 F HN 0.374 nan 8.300 nan 0.000 0.497 201 L N 0.671 121.514 121.223 -0.634 0.000 2.141 201 L HA -0.144 4.199 4.340 0.006 0.000 0.209 201 L C 2.802 179.560 176.870 -0.187 0.000 1.094 201 L CA 1.693 56.227 54.840 -0.510 0.000 0.763 201 L CB -0.811 40.929 42.059 -0.532 0.000 0.908 201 L HN 0.383 nan 8.230 nan 0.000 0.437 202 E N 0.604 120.738 120.200 -0.110 0.000 2.058 202 E HA -0.322 4.032 4.350 0.006 0.000 0.194 202 E C 2.212 178.750 176.600 -0.104 0.000 0.997 202 E CA 1.759 58.113 56.400 -0.077 0.000 0.801 202 E CB -0.095 29.588 29.700 -0.029 0.000 0.746 202 E HN 0.293 nan 8.360 nan 0.000 0.450 203 M N 1.234 120.779 119.600 -0.091 0.000 2.117 203 M HA -0.123 4.361 4.480 0.006 0.000 0.262 203 M C 2.202 178.423 176.300 -0.132 0.000 1.065 203 M CA 1.326 56.554 55.300 -0.120 0.000 1.114 203 M CB -0.498 32.043 32.600 -0.097 0.000 1.361 203 M HN 0.314 nan 8.290 nan 0.000 0.408 204 L N -0.431 120.742 121.223 -0.084 0.000 2.017 204 L HA -0.174 4.169 4.340 0.006 0.000 0.208 204 L C 2.203 179.031 176.870 -0.070 0.000 1.073 204 L CA 1.613 56.428 54.840 -0.043 0.000 0.745 204 L CB -0.324 41.742 42.059 0.012 0.000 0.894 204 L HN 0.396 nan 8.230 nan 0.000 0.432 205 I N -0.633 119.896 120.570 -0.069 0.000 2.252 205 I HA -0.279 3.895 4.170 0.006 0.000 0.245 205 I C 2.176 178.077 176.117 -0.360 0.000 1.102 205 I CA 0.869 62.099 61.300 -0.116 0.000 1.385 205 I CB -0.273 37.744 38.000 0.028 0.000 1.064 205 I HN 0.308 nan 8.210 nan 0.000 0.414 206 M N 0.200 119.539 119.600 -0.434 0.000 2.700 206 M HA -0.079 4.404 4.480 0.006 0.000 0.249 206 M C 2.166 177.890 176.300 -0.960 0.000 1.082 206 M CA 0.969 55.765 55.300 -0.840 0.000 1.077 206 M CB -1.225 31.052 32.600 -0.538 0.000 1.477 206 M HN 0.129 nan 8.290 nan 0.000 0.529 207 S N -0.425 114.938 115.700 -0.560 0.000 2.442 207 S HA -0.114 4.359 4.470 0.006 0.000 0.236 207 S C -0.092 174.237 174.600 -0.452 0.000 1.007 207 S CA 0.164 58.119 58.200 -0.408 0.000 0.965 207 S CB -0.441 62.638 63.200 -0.202 0.000 0.773 207 S HN 0.508 nan 8.310 nan 0.000 0.504 208 Y N 1.236 121.220 120.300 -0.527 0.000 3.001 208 Y HA -0.241 4.311 4.550 0.004 0.000 0.207 208 Y C 1.494 176.838 175.900 -0.928 0.000 1.231 208 Y CA -0.166 57.366 58.100 -0.948 0.000 1.024 208 Y CB -2.987 34.822 38.460 -1.084 0.000 1.267 208 Y HN 0.117 nan 8.280 nan 0.000 0.501 209 S N -0.283 115.214 115.700 -0.338 0.000 2.440 209 S HA -0.212 4.261 4.470 0.006 0.000 0.238 209 S C 1.721 176.294 174.600 -0.046 0.000 1.010 209 S CA 1.422 59.556 58.200 -0.111 0.000 0.972 209 S CB -0.470 62.749 63.200 0.032 0.000 0.774 209 S HN 0.693 nan 8.310 nan 0.000 0.501 210 F N 0.816 120.786 119.950 0.032 0.000 2.365 210 F HA 0.057 4.586 4.527 0.005 0.000 0.300 210 F C 1.835 177.657 175.800 0.036 0.000 1.090 210 F CA 0.002 58.029 58.000 0.044 0.000 1.408 210 F CB -1.269 37.728 39.000 -0.005 0.000 1.060 210 F HN -0.052 nan 8.300 nan 0.000 0.534 211 V N 1.621 121.281 119.914 -0.423 0.000 2.231 211 V HA -0.381 3.742 4.120 0.006 0.000 0.248 211 V C 2.501 178.529 176.094 -0.110 0.000 1.054 211 V CA 2.739 64.876 62.300 -0.271 0.000 1.015 211 V CB -1.087 30.453 31.823 -0.471 0.000 0.638 211 V HN 0.470 nan 8.190 nan 0.000 0.444 212 H N -0.517 118.624 119.070 0.119 0.000 2.333 212 H HA -0.047 4.512 4.556 0.006 0.000 0.302 212 H C -0.111 175.349 175.328 0.221 0.000 1.075 212 H CA 1.560 57.710 56.048 0.171 0.000 1.348 212 H CB -1.484 28.511 29.762 0.388 0.000 1.393 212 H HN 0.417 nan 8.280 nan 0.000 0.509 213 P HA -0.242 nan 4.420 nan 0.000 0.216 213 P C 1.321 178.820 177.300 0.331 0.000 1.154 213 P CA 2.010 65.363 63.100 0.421 0.000 0.865 213 P CB -0.061 31.861 31.700 0.370 0.000 0.789 214 A N -0.701 122.257 122.820 0.229 0.000 1.858 214 A HA -0.194 4.129 4.320 0.006 0.000 0.216 214 A C 2.246 179.889 177.584 0.098 0.000 1.190 214 A CA 1.638 53.767 52.037 0.153 0.000 0.617 214 A CB -1.624 17.477 19.000 0.170 0.000 0.827 214 A HN 0.101 nan 8.150 nan 0.000 0.443 215 I N -0.280 120.281 120.570 -0.014 0.000 2.163 215 I HA -0.285 3.888 4.170 0.006 0.000 0.243 215 I C 2.410 178.513 176.117 -0.023 0.000 1.085 215 I CA 1.280 62.455 61.300 -0.207 0.000 1.347 215 I CB -0.371 37.197 38.000 -0.720 0.000 1.044 215 I HN 0.301 nan 8.210 nan 0.000 0.408 216 L N -0.539 120.815 121.223 0.218 0.000 2.083 216 L HA -0.237 4.106 4.340 0.006 0.000 0.209 216 L C 2.538 179.625 176.870 0.361 0.000 1.083 216 L CA 1.377 56.550 54.840 0.555 0.000 0.752 216 L CB -0.571 41.981 42.059 0.822 0.000 0.899 216 L HN 0.210 nan 8.230 nan 0.000 0.433 217 F N 0.748 120.622 119.950 -0.128 0.000 2.186 217 F HA -0.055 4.475 4.527 0.006 0.000 0.299 217 F C 2.221 177.794 175.800 -0.380 0.000 1.090 217 F CA 1.344 58.932 58.000 -0.686 0.000 1.307 217 F CB -0.403 38.160 39.000 -0.730 0.000 1.019 217 F HN -0.034 nan 8.300 nan 0.000 0.489 218 G N -0.599 108.118 108.800 -0.138 0.000 2.509 218 G HA2 -0.239 3.724 3.960 0.006 0.000 0.218 218 G HA3 -0.239 3.724 3.960 0.006 0.000 0.218 218 G C 1.609 176.314 174.900 -0.325 0.000 1.124 218 G CA 0.771 45.752 45.100 -0.198 0.000 0.776 218 G HN 0.291 nan 8.290 nan 0.000 0.547 219 R N -1.337 118.911 120.500 -0.420 0.000 2.287 219 R HA 0.215 4.558 4.340 0.006 0.000 0.197 219 R C 0.893 176.671 176.300 -0.871 0.000 0.900 219 R CA 0.128 55.777 56.100 -0.751 0.000 1.052 219 R CB -0.075 29.587 30.300 -1.063 0.000 1.117 219 R HN 0.436 nan 8.270 nan 0.000 0.568 220 W N -1.253 119.969 121.300 -0.130 0.000 2.684 220 W HA 0.443 5.107 4.660 0.006 0.000 0.381 220 W C 1.338 177.915 176.519 0.097 0.000 0.975 220 W CA -0.238 57.134 57.345 0.045 0.000 1.789 220 W CB 0.561 30.147 29.460 0.209 0.000 1.161 220 W HN 0.121 nan 8.180 nan 0.000 0.564 221 G N 1.280 109.866 108.800 -0.357 0.000 2.511 221 G HA2 -0.252 3.711 3.960 0.006 0.000 0.216 221 G HA3 -0.252 3.711 3.960 0.006 0.000 0.216 221 G C 1.326 176.066 174.900 -0.267 0.000 1.218 221 G CA 1.552 46.045 45.100 -1.012 0.000 0.788 221 G HN 0.192 nan 8.290 nan 0.000 0.560 222 S N -0.921 114.670 115.700 -0.181 0.000 2.573 222 S HA 0.152 4.625 4.470 0.006 0.000 0.244 222 S C 0.041 174.737 174.600 0.160 0.000 0.984 222 S CA -0.837 57.371 58.200 0.013 0.000 1.001 222 S CB -0.191 62.976 63.200 -0.055 0.000 0.788 222 S HN 0.411 nan 8.310 nan 0.000 0.456 223 W N 5.321 126.684 121.300 0.105 0.000 2.613 223 W HA 0.068 4.731 4.660 0.006 0.000 0.342 223 W C 0.394 177.000 176.519 0.146 0.000 1.416 223 W CA -0.521 56.940 57.345 0.194 0.000 1.335 223 W CB 0.198 29.905 29.460 0.411 0.000 1.396 223 W HN 0.413 nan 8.180 nan 0.000 0.572 224 D N 3.949 124.247 120.400 -0.170 0.000 2.371 224 D HA -0.006 4.638 4.640 0.006 0.000 0.234 224 D C 1.686 177.640 176.300 -0.577 0.000 1.049 224 D CA 0.793 54.627 54.000 -0.277 0.000 0.907 224 D CB -0.480 40.244 40.800 -0.127 0.000 0.891 224 D HN 0.779 nan 8.370 nan 0.000 0.531 225 G N 0.048 108.024 108.800 -1.373 0.000 2.225 225 G HA2 -0.273 3.691 3.960 0.006 0.000 0.254 225 G HA3 -0.273 3.691 3.960 0.006 0.000 0.254 225 G C 0.241 174.625 174.900 -0.860 0.000 0.988 225 G CA 0.032 44.187 45.100 -1.575 0.000 0.625 225 G HN 0.352 nan 8.290 nan 0.000 0.527 226 K N 2.076 122.214 120.400 -0.436 0.000 2.322 226 K HA 0.362 4.685 4.320 0.006 0.000 0.283 226 K C -1.944 174.860 176.600 0.341 0.000 1.042 226 K CA -1.558 54.728 56.287 -0.002 0.000 0.958 226 K CB 1.183 33.695 32.500 0.020 0.000 0.984 226 K HN 0.277 nan 8.250 nan 0.000 0.473 227 P HA 0.022 nan 4.420 nan 0.000 0.270 227 P C -0.259 177.190 177.300 0.248 0.000 1.223 227 P CA -0.333 62.938 63.100 0.287 0.000 0.785 227 P CB 0.580 32.377 31.700 0.162 0.000 0.923 228 V N -1.914 118.133 119.914 0.221 0.000 2.769 228 V HA 0.401 4.525 4.120 0.006 0.000 0.312 228 V C -1.961 174.201 176.094 0.114 0.000 1.061 228 V CA -2.396 60.010 62.300 0.178 0.000 0.931 228 V CB 1.188 33.146 31.823 0.226 0.000 1.010 228 V HN 0.227 nan 8.190 nan 0.000 0.433 229 P HA -0.062 nan 4.420 nan 0.000 0.216 229 P C 0.053 177.387 177.300 0.056 0.000 1.153 229 P CA 1.714 64.852 63.100 0.062 0.000 0.858 229 P CB 0.128 31.859 31.700 0.052 0.000 0.789 230 E N -2.986 117.252 120.200 0.064 0.000 2.423 230 E HA 0.617 4.970 4.350 0.006 0.000 0.280 230 E C -1.303 175.344 176.600 0.077 0.000 1.030 230 E CA -1.364 55.070 56.400 0.057 0.000 0.812 230 E CB 0.605 30.333 29.700 0.047 0.000 1.313 230 E HN -0.079 nan 8.360 nan 0.000 0.456 231 A N 2.023 124.887 122.820 0.073 0.000 2.563 231 A HA 0.258 4.581 4.320 0.006 0.000 0.256 231 A C -2.080 175.582 177.584 0.130 0.000 1.056 231 A CA -0.411 51.691 52.037 0.108 0.000 0.775 231 A CB -0.923 18.126 19.000 0.082 0.000 0.973 231 A HN 0.391 nan 8.150 nan 0.000 0.516 232 P HA 0.337 nan 4.420 nan 0.000 0.277 232 P C -0.184 177.257 177.300 0.235 0.000 1.240 232 P CA -0.492 62.684 63.100 0.127 0.000 0.798 232 P CB 0.474 32.160 31.700 -0.022 0.000 0.979 233 L N 1.865 123.181 121.223 0.156 0.000 2.529 233 L HA -0.047 4.297 4.340 0.006 0.000 0.287 233 L C 1.472 178.474 176.870 0.220 0.000 1.241 233 L CA 0.248 55.183 54.840 0.159 0.000 0.857 233 L CB -0.223 41.893 42.059 0.095 0.000 1.113 233 L HN 0.379 nan 8.230 nan 0.000 0.504 234 F N 1.595 121.473 119.950 -0.120 0.000 2.238 234 F HA 0.012 4.542 4.527 0.006 0.000 0.262 234 F C 1.808 177.396 175.800 -0.353 0.000 1.196 234 F CA 0.453 58.178 58.000 -0.459 0.000 1.056 234 F CB -0.610 37.961 39.000 -0.715 0.000 1.032 234 F HN 0.329 nan 8.300 nan 0.000 0.545 235 Y N 0.904 121.034 120.300 -0.284 0.000 2.081 235 Y HA -0.285 4.268 4.550 0.006 0.000 0.280 235 Y C 2.566 178.338 175.900 -0.214 0.000 1.163 235 Y CA 1.995 59.848 58.100 -0.411 0.000 1.135 235 Y CB -0.904 37.128 38.460 -0.714 0.000 0.970 235 Y HN 0.294 nan 8.280 nan 0.000 0.498 236 Q N -0.663 119.186 119.800 0.081 0.000 2.437 236 Q HA -0.069 4.275 4.340 0.006 0.000 0.210 236 Q C 2.142 178.126 176.000 -0.027 0.000 0.972 236 Q CA 0.847 56.664 55.803 0.024 0.000 0.903 236 Q CB -0.215 28.569 28.738 0.076 0.000 0.967 236 Q HN 0.603 nan 8.270 nan 0.000 0.486 237 G N 1.175 109.960 108.800 -0.025 0.000 3.042 237 G HA2 0.119 4.082 3.960 0.006 0.000 0.212 237 G HA3 0.119 4.082 3.960 0.006 0.000 0.212 237 G C 0.756 175.623 174.900 -0.055 0.000 1.166 237 G CA -0.332 44.754 45.100 -0.022 0.000 0.767 237 G HN 0.345 nan 8.290 nan 0.000 0.546 238 I N 0.030 120.551 120.570 -0.081 0.000 2.892 238 I HA 0.394 4.568 4.170 0.006 0.000 0.287 238 I C -0.072 176.092 176.117 0.079 0.000 1.205 238 I CA -0.978 60.287 61.300 -0.059 0.000 1.409 238 I CB 0.770 38.723 38.000 -0.078 0.000 1.367 238 I HN 0.017 nan 8.210 nan 0.000 0.597 239 D N 2.887 123.306 120.400 0.032 0.000 2.564 239 D HA 0.156 4.799 4.640 0.006 0.000 0.273 239 D C 0.606 176.866 176.300 -0.067 0.000 1.192 239 D CA -0.494 53.513 54.000 0.012 0.000 1.080 239 D CB 0.446 41.191 40.800 -0.092 0.000 1.160 239 D HN 0.669 nan 8.370 nan 0.000 0.607 240 Q N -0.423 119.193 119.800 -0.307 0.000 2.119 240 Q HA -0.007 4.337 4.340 0.006 0.000 0.201 240 Q C 1.895 177.804 176.000 -0.152 0.000 0.972 240 Q CA 2.234 57.833 55.803 -0.339 0.000 0.847 240 Q CB -0.770 27.731 28.738 -0.395 0.000 0.903 240 Q HN 0.584 nan 8.270 nan 0.000 0.433 241 A N -0.957 121.792 122.820 -0.119 0.000 1.933 241 A HA -0.171 4.152 4.320 0.006 0.000 0.218 241 A C 2.241 179.799 177.584 -0.044 0.000 1.175 241 A CA 1.957 53.949 52.037 -0.074 0.000 0.628 241 A CB -0.893 18.066 19.000 -0.068 0.000 0.814 241 A HN 0.460 nan 8.150 nan 0.000 0.444 242 T N 0.121 114.651 114.554 -0.040 0.000 2.857 242 T HA 0.080 4.433 4.350 0.006 0.000 0.266 242 T C 2.227 176.922 174.700 -0.009 0.000 1.048 242 T CA 1.269 63.358 62.100 -0.018 0.000 1.139 242 T CB -0.384 68.460 68.868 -0.041 0.000 0.874 242 T HN 0.584 nan 8.240 nan 0.000 0.455 243 A N 2.342 125.163 122.820 0.001 0.000 1.865 243 A HA -0.183 4.140 4.320 0.006 0.000 0.217 243 A C 2.097 179.666 177.584 -0.025 0.000 1.191 243 A CA 1.877 53.919 52.037 0.007 0.000 0.623 243 A CB -0.796 18.233 19.000 0.049 0.000 0.826 243 A HN 0.343 nan 8.150 nan 0.000 0.444 244 D N -0.900 119.473 120.400 -0.045 0.000 2.123 244 D HA -0.190 4.453 4.640 0.006 0.000 0.196 244 D C 1.808 178.070 176.300 -0.062 0.000 0.992 244 D CA 1.852 55.819 54.000 -0.055 0.000 0.833 244 D CB -0.416 40.349 40.800 -0.058 0.000 0.954 244 D HN 0.464 nan 8.370 nan 0.000 0.455 245 M N 0.103 119.671 119.600 -0.054 0.000 2.117 245 M HA -0.099 4.385 4.480 0.006 0.000 0.262 245 M C 1.840 178.064 176.300 -0.126 0.000 1.065 245 M CA 1.334 56.589 55.300 -0.075 0.000 1.114 245 M CB -0.284 32.298 32.600 -0.031 0.000 1.361 245 M HN -0.035 nan 8.290 nan 0.000 0.408 246 L N -0.968 120.219 121.223 -0.059 0.000 2.131 246 L HA -0.179 4.165 4.340 0.006 0.000 0.210 246 L C 2.145 178.938 176.870 -0.130 0.000 1.092 246 L CA 1.554 56.380 54.840 -0.023 0.000 0.759 246 L CB -1.139 40.993 42.059 0.121 0.000 0.903 246 L HN 0.350 nan 8.230 nan 0.000 0.435 247 T N -0.318 114.182 114.554 -0.089 0.000 2.777 247 T HA -0.108 4.245 4.350 0.006 0.000 0.266 247 T C 2.070 176.692 174.700 -0.130 0.000 1.040 247 T CA 1.161 63.215 62.100 -0.077 0.000 1.141 247 T CB -0.226 68.615 68.868 -0.044 0.000 0.868 247 T HN 0.424 nan 8.240 nan 0.000 0.444 248 A N 0.845 123.572 122.820 -0.155 0.000 1.877 248 A HA -0.127 4.196 4.320 0.006 0.000 0.216 248 A C 2.706 180.144 177.584 -0.244 0.000 1.186 248 A CA 1.537 53.481 52.037 -0.156 0.000 0.620 248 A CB -1.369 17.552 19.000 -0.132 0.000 0.822 248 A HN 0.621 nan 8.150 nan 0.000 0.443 249 C N -0.994 118.027 119.300 -0.465 0.000 2.429 249 C HA -0.075 4.388 4.460 0.006 0.000 0.277 249 C C 3.358 177.923 174.990 -0.708 0.000 1.262 249 C CA 1.427 59.968 59.018 -0.796 0.000 1.733 249 C CB -1.157 25.534 27.740 -1.749 0.000 2.010 249 C HN 0.719 nan 8.230 nan 0.000 0.483 250 S N 1.471 116.816 115.700 -0.593 0.000 2.368 250 S HA -0.170 4.303 4.470 0.006 0.000 0.225 250 S C 1.645 176.245 174.600 -0.000 0.000 1.030 250 S CA 1.998 60.117 58.200 -0.135 0.000 0.999 250 S CB -0.464 62.688 63.200 -0.079 0.000 0.844 250 S HN 0.628 nan 8.310 nan 0.000 0.459 251 N N 1.559 120.235 118.700 -0.041 0.000 2.120 251 N HA -0.047 4.697 4.740 0.006 0.000 0.188 251 N C 1.688 177.223 175.510 0.042 0.000 1.024 251 N CA 1.506 54.564 53.050 0.013 0.000 0.852 251 N CB -0.555 37.928 38.487 -0.007 0.000 1.003 251 N HN 0.639 nan 8.380 nan 0.000 0.424 252 E N -0.142 120.071 120.200 0.022 0.000 2.153 252 E HA -0.118 4.236 4.350 0.006 0.000 0.194 252 E C 1.790 178.550 176.600 0.267 0.000 0.988 252 E CA 0.722 57.186 56.400 0.107 0.000 0.811 252 E CB -0.095 29.661 29.700 0.094 0.000 0.746 252 E HN 0.367 nan 8.360 nan 0.000 0.466 253 C N 0.656 120.101 119.300 0.243 0.000 2.453 253 C HA -0.090 4.373 4.460 0.006 0.000 0.277 253 C C 2.576 177.707 174.990 0.235 0.000 1.262 253 C CA 0.678 59.880 59.018 0.306 0.000 1.718 253 C CB -0.546 27.311 27.740 0.195 0.000 2.031 253 C HN 0.340 nan 8.230 nan 0.000 0.480 254 K N 1.204 121.701 120.400 0.162 0.000 2.097 254 K HA -0.132 4.191 4.320 0.006 0.000 0.206 254 K C 1.509 178.165 176.600 0.093 0.000 1.049 254 K CA 1.686 58.042 56.287 0.115 0.000 0.933 254 K CB -0.347 32.211 32.500 0.096 0.000 0.717 254 K HN 0.372 nan 8.250 nan 0.000 0.442 255 D N -0.333 120.123 120.400 0.095 0.000 2.104 255 D HA -0.150 4.494 4.640 0.006 0.000 0.194 255 D C 1.862 178.194 176.300 0.054 0.000 0.994 255 D CA 1.387 55.425 54.000 0.063 0.000 0.830 255 D CB -0.223 40.610 40.800 0.055 0.000 0.959 255 D HN 0.033 nan 8.370 nan 0.000 0.452 256 V N 1.284 121.251 119.914 0.088 0.000 2.358 256 V HA -0.209 3.914 4.120 0.006 0.000 0.246 256 V C 2.515 178.631 176.094 0.037 0.000 1.047 256 V CA 1.688 64.014 62.300 0.043 0.000 1.035 256 V CB -0.818 31.025 31.823 0.033 0.000 0.658 256 V HN 0.176 nan 8.190 nan 0.000 0.452 257 A N 0.623 123.486 122.820 0.071 0.000 1.883 257 A HA -0.264 4.059 4.320 0.006 0.000 0.217 257 A C 2.090 179.670 177.584 -0.007 0.000 1.186 257 A CA 2.223 54.272 52.037 0.021 0.000 0.624 257 A CB -0.730 18.292 19.000 0.037 0.000 0.822 257 A HN 0.594 nan 8.150 nan 0.000 0.444 258 N N 0.323 119.030 118.700 0.012 0.000 2.120 258 N HA -0.111 4.633 4.740 0.006 0.000 0.188 258 N C 1.891 177.395 175.510 -0.009 0.000 1.024 258 N CA 1.563 54.614 53.050 0.002 0.000 0.852 258 N CB -0.587 37.908 38.487 0.014 0.000 1.003 258 N HN 0.487 nan 8.380 nan 0.000 0.424 259 A N 1.103 123.917 122.820 -0.009 0.000 1.933 259 A HA -0.048 4.276 4.320 0.006 0.000 0.218 259 A C 2.330 179.898 177.584 -0.027 0.000 1.175 259 A CA 0.828 52.855 52.037 -0.017 0.000 0.628 259 A CB -0.555 18.433 19.000 -0.019 0.000 0.814 259 A HN 0.200 nan 8.150 nan 0.000 0.444 260 I N -0.876 119.670 120.570 -0.040 0.000 2.202 260 I HA -0.287 3.886 4.170 0.006 0.000 0.242 260 I C 2.728 178.809 176.117 -0.061 0.000 1.091 260 I CA 1.473 62.738 61.300 -0.058 0.000 1.368 260 I CB -0.341 37.604 38.000 -0.092 0.000 1.058 260 I HN 0.312 nan 8.210 nan 0.000 0.410 261 M N 0.295 119.857 119.600 -0.064 0.000 2.108 261 M HA -0.235 4.248 4.480 0.006 0.000 0.261 261 M C 2.474 178.757 176.300 -0.029 0.000 1.066 261 M CA 2.130 57.398 55.300 -0.053 0.000 1.107 261 M CB -0.497 32.077 32.600 -0.043 0.000 1.356 261 M HN 0.356 nan 8.290 nan 0.000 0.406 262 A N -0.183 122.624 122.820 -0.022 0.000 1.929 262 A HA 0.109 4.432 4.320 0.006 0.000 0.216 262 A C 2.260 179.837 177.584 -0.012 0.000 1.176 262 A CA 1.543 53.572 52.037 -0.013 0.000 0.628 262 A CB -0.643 18.352 19.000 -0.009 0.000 0.816 262 A HN 0.489 nan 8.150 nan 0.000 0.444 263 A N -1.938 120.872 122.820 -0.016 0.000 2.072 263 A HA 0.193 4.517 4.320 0.006 0.000 0.216 263 A C 0.794 178.372 177.584 -0.010 0.000 1.156 263 A CA 1.059 53.088 52.037 -0.013 0.000 0.701 263 A CB -0.418 18.573 19.000 -0.016 0.000 0.816 263 A HN 0.548 nan 8.150 nan 0.000 0.458 264 C N 0.810 120.101 119.300 -0.015 0.000 2.978 264 C HA 0.432 4.895 4.460 0.006 0.000 0.274 264 C C -2.772 172.214 174.990 -0.007 0.000 1.087 264 C CA -1.632 57.382 59.018 -0.007 0.000 1.453 264 C CB 0.297 28.033 27.740 -0.008 0.000 1.838 264 C HN 0.268 nan 8.230 nan 0.000 0.470 265 P HA 0.232 nan 4.420 nan 0.000 0.266 265 P C 1.028 178.339 177.300 0.017 0.000 1.193 265 P CA 1.731 64.835 63.100 0.006 0.000 0.770 265 P CB 0.414 32.118 31.700 0.008 0.000 0.836 266 G N 1.182 109.995 108.800 0.021 0.000 2.159 266 G HA2 -0.214 3.750 3.960 0.006 0.000 0.256 266 G HA3 -0.214 3.750 3.960 0.006 0.000 0.256 266 G C 0.008 174.948 174.900 0.065 0.000 0.977 266 G CA -0.401 44.722 45.100 0.038 0.000 0.652 266 G HN 0.622 nan 8.290 nan 0.000 0.531 267 N N 1.145 119.866 118.700 0.036 0.000 2.706 267 N HA 0.285 5.029 4.740 0.006 0.000 0.240 267 N C -1.454 174.019 175.510 -0.062 0.000 1.039 267 N CA -0.439 52.622 53.050 0.018 0.000 0.888 267 N CB 1.365 39.795 38.487 -0.095 0.000 1.128 267 N HN 0.242 nan 8.380 nan 0.000 0.512 268 D N 2.438 122.857 120.400 0.030 0.000 2.359 268 D HA 0.092 4.736 4.640 0.006 0.000 0.250 268 D C -0.062 176.222 176.300 -0.026 0.000 1.264 268 D CA -0.184 53.820 54.000 0.007 0.000 0.911 268 D CB 0.593 41.419 40.800 0.043 0.000 1.056 268 D HN 0.252 nan 8.370 nan 0.000 0.499 269 L N 3.121 124.298 121.223 -0.077 0.000 3.141 269 L HA 0.125 4.468 4.340 0.006 0.000 0.267 269 L C 1.792 178.647 176.870 -0.024 0.000 1.281 269 L CA -0.009 54.783 54.840 -0.080 0.000 1.037 269 L CB 0.144 42.110 42.059 -0.154 0.000 1.407 269 L HN 0.392 nan 8.230 nan 0.000 0.566 270 S N -3.065 112.634 115.700 -0.001 0.000 2.522 270 S HA -0.039 4.435 4.470 0.006 0.000 0.227 270 S C 1.127 175.747 174.600 0.034 0.000 0.986 270 S CA 0.459 58.670 58.200 0.017 0.000 0.929 270 S CB -0.099 63.111 63.200 0.018 0.000 0.769 270 S HN 0.323 nan 8.310 nan 0.000 0.529 271 D N 1.965 122.386 120.400 0.035 0.000 2.349 271 D HA 0.155 4.798 4.640 0.006 0.000 0.224 271 D C -0.728 175.611 176.300 0.065 0.000 1.029 271 D CA 0.203 54.236 54.000 0.056 0.000 0.879 271 D CB -0.354 40.478 40.800 0.054 0.000 0.906 271 D HN 0.518 nan 8.370 nan 0.000 0.528 272 D N 1.370 121.799 120.400 0.048 0.000 2.346 272 D HA 0.072 4.715 4.640 0.006 0.000 0.260 272 D C 0.431 176.802 176.300 0.117 0.000 1.252 272 D CA 0.303 54.341 54.000 0.064 0.000 0.895 272 D CB 0.550 41.382 40.800 0.053 0.000 1.097 272 D HN 0.155 nan 8.370 nan 0.000 0.489 273 K N 1.380 121.888 120.400 0.181 0.000 2.352 273 K HA 0.465 4.788 4.320 0.006 0.000 0.240 273 K C -0.603 176.178 176.600 0.303 0.000 1.017 273 K CA -1.054 55.364 56.287 0.218 0.000 0.851 273 K CB 1.487 34.120 32.500 0.223 0.000 1.261 273 K HN 0.056 nan 8.250 nan 0.000 0.451 274 D N 1.049 121.601 120.400 0.253 0.000 2.443 274 D HA -0.019 4.624 4.640 0.006 0.000 0.239 274 D C 1.015 177.517 176.300 0.337 0.000 1.136 274 D CA 0.182 54.334 54.000 0.254 0.000 0.879 274 D CB 1.119 42.056 40.800 0.228 0.000 1.195 274 D HN 0.573 nan 8.370 nan 0.000 0.443 275 I N 3.195 123.879 120.570 0.190 0.000 2.264 275 I HA -0.347 3.826 4.170 0.006 0.000 0.248 275 I C 1.963 178.404 176.117 0.540 0.000 1.111 275 I CA 1.300 62.681 61.300 0.136 0.000 1.382 275 I CB -0.009 37.849 38.000 -0.237 0.000 1.060 275 I HN 0.470 nan 8.210 nan 0.000 0.418 276 Y N 1.334 121.810 120.300 0.293 0.000 2.145 276 Y HA -0.303 4.250 4.550 0.005 0.000 0.286 276 Y C 2.542 178.606 175.900 0.273 0.000 1.145 276 Y CA 2.166 60.429 58.100 0.271 0.000 1.148 276 Y CB -0.769 37.774 38.460 0.138 0.000 0.981 276 Y HN 0.299 nan 8.280 nan 0.000 0.507 277 Q N -1.256 118.593 119.800 0.082 0.000 2.170 277 Q HA -0.242 4.101 4.340 0.006 0.000 0.203 277 Q C 2.078 178.122 176.000 0.073 0.000 0.976 277 Q CA 1.826 57.604 55.803 -0.041 0.000 0.858 277 Q CB -0.578 28.199 28.738 0.066 0.000 0.907 277 Q HN 0.693 nan 8.270 nan 0.000 0.433 278 W N -0.389 120.973 121.300 0.103 0.000 2.409 278 W HA -0.175 4.486 4.660 0.003 0.000 0.299 278 W C 1.316 177.907 176.519 0.120 0.000 1.203 278 W CA 1.224 58.659 57.345 0.151 0.000 1.298 278 W CB -0.397 29.265 29.460 0.337 0.000 1.127 278 W HN 0.143 nan 8.180 nan 0.000 0.528 279 Y N 0.413 120.853 120.300 0.232 0.000 2.165 279 Y HA -0.265 4.288 4.550 0.005 0.000 0.286 279 Y C 2.317 178.145 175.900 -0.120 0.000 1.155 279 Y CA 2.041 60.175 58.100 0.055 0.000 1.164 279 Y CB -0.991 37.601 38.460 0.219 0.000 0.978 279 Y HN -0.109 nan 8.280 nan 0.000 0.513 280 L N -0.219 121.000 121.223 -0.007 0.000 2.141 280 L HA -0.174 4.170 4.340 0.006 0.000 0.209 280 L C 2.167 178.950 176.870 -0.145 0.000 1.094 280 L CA 1.590 56.385 54.840 -0.075 0.000 0.763 280 L CB -0.615 41.336 42.059 -0.181 0.000 0.908 280 L HN 0.187 nan 8.230 nan 0.000 0.437 281 E N -1.479 118.473 120.200 -0.413 0.000 2.110 281 E HA -0.196 4.157 4.350 0.006 0.000 0.193 281 E C 0.731 176.825 176.600 -0.843 0.000 0.988 281 E CA 1.278 57.219 56.400 -0.765 0.000 0.804 281 E CB 0.082 28.985 29.700 -1.328 0.000 0.745 281 E HN 0.516 nan 8.360 nan 0.000 0.458 282 Y N -2.875 117.181 120.300 -0.407 0.000 2.675 282 Y HA 0.208 4.760 4.550 0.005 0.000 0.248 282 Y C -0.083 175.323 175.900 -0.823 0.000 1.161 282 Y CA -0.301 57.419 58.100 -0.634 0.000 1.203 282 Y CB 0.511 38.455 38.460 -0.861 0.000 1.262 282 Y HN 0.021 nan 8.280 nan 0.000 0.544 283 Y N -2.191 117.913 120.300 -0.327 0.000 2.791 283 Y HA 0.078 4.631 4.550 0.005 0.000 0.263 283 Y C 1.835 177.576 175.900 -0.265 0.000 1.089 283 Y CA -0.917 57.012 58.100 -0.286 0.000 1.253 283 Y CB -0.352 37.998 38.460 -0.183 0.000 1.360 283 Y HN 0.270 nan 8.280 nan 0.000 0.569 284 H N 0.054 119.106 119.070 -0.030 0.000 2.357 284 H HA -0.221 4.338 4.556 0.006 0.000 0.296 284 H C 1.577 176.893 175.328 -0.019 0.000 1.108 284 H CA 2.024 58.051 56.048 -0.036 0.000 1.273 284 H CB -0.503 29.209 29.762 -0.083 0.000 1.367 284 H HN 0.508 nan 8.280 nan 0.000 0.498 285 E N 0.214 120.277 120.200 -0.228 0.000 2.409 285 E HA -0.142 4.212 4.350 0.006 0.000 0.198 285 E C 0.683 177.259 176.600 -0.040 0.000 1.024 285 E CA 1.138 57.499 56.400 -0.066 0.000 0.861 285 E CB 0.045 29.666 29.700 -0.132 0.000 0.788 285 E HN 0.631 nan 8.360 nan 0.000 0.521 286 D N 0.702 121.077 120.400 -0.040 0.000 2.423 286 D HA 0.175 4.819 4.640 0.006 0.000 0.212 286 D C 0.504 176.796 176.300 -0.013 0.000 1.060 286 D CA 0.035 54.028 54.000 -0.012 0.000 0.872 286 D CB 0.644 41.455 40.800 0.019 0.000 1.012 286 D HN 0.188 nan 8.370 nan 0.000 0.503 287 I N 2.462 123.034 120.570 0.002 0.000 2.396 287 I HA -0.003 4.170 4.170 0.006 0.000 0.289 287 I C 1.652 177.784 176.117 0.024 0.000 1.056 287 I CA -0.085 61.216 61.300 0.002 0.000 1.365 287 I CB 1.520 39.535 38.000 0.024 0.000 1.407 287 I HN -0.130 nan 8.210 nan 0.000 0.509 288 Q N 3.573 123.385 119.800 0.020 0.000 2.250 288 Q HA 0.062 4.405 4.340 0.006 0.000 0.200 288 Q C 0.005 176.034 176.000 0.048 0.000 0.941 288 Q CA 0.730 56.552 55.803 0.032 0.000 0.872 288 Q CB 0.364 29.119 28.738 0.029 0.000 0.965 288 Q HN 0.530 nan 8.270 nan 0.000 0.480 289 D N 0.912 121.347 120.400 0.058 0.000 2.505 289 D HA 0.107 4.751 4.640 0.006 0.000 0.250 289 D C -1.192 175.160 176.300 0.087 0.000 1.164 289 D CA -0.575 53.478 54.000 0.087 0.000 0.870 289 D CB 1.319 42.186 40.800 0.113 0.000 1.160 289 D HN 0.303 nan 8.370 nan 0.000 0.549 290 D N 1.459 121.922 120.400 0.105 0.000 2.623 290 D HA -0.012 4.631 4.640 0.006 0.000 0.252 290 D C 1.099 177.517 176.300 0.197 0.000 1.294 290 D CA -0.189 53.890 54.000 0.133 0.000 0.824 290 D CB -0.663 40.209 40.800 0.120 0.000 1.070 290 D HN 0.606 nan 8.370 nan 0.000 0.487 291 H N -0.239 118.892 119.070 0.102 0.000 2.495 291 H HA 0.101 4.660 4.556 0.005 0.000 0.287 291 H C -0.308 175.066 175.328 0.076 0.000 1.033 291 H CA 1.192 57.289 56.048 0.082 0.000 1.307 291 H CB 0.003 29.746 29.762 -0.032 0.000 1.401 291 H HN 0.221 nan 8.280 nan 0.000 0.555 292 D N -1.549 118.621 120.400 -0.383 0.000 2.677 292 D HA 0.047 4.690 4.640 0.006 0.000 0.298 292 D C 0.779 176.783 176.300 -0.493 0.000 1.250 292 D CA -0.752 52.914 54.000 -0.557 0.000 0.888 292 D CB 0.517 41.110 40.800 -0.346 0.000 1.397 292 D HN 0.084 nan 8.370 nan 0.000 0.461 293 L N 0.070 120.898 121.223 -0.658 0.000 2.017 293 L HA -0.050 4.293 4.340 0.006 0.000 0.208 293 L C 2.071 178.848 176.870 -0.154 0.000 1.073 293 L CA 1.640 56.329 54.840 -0.252 0.000 0.745 293 L CB -1.026 40.934 42.059 -0.165 0.000 0.894 293 L HN 0.627 nan 8.230 nan 0.000 0.432 294 Y N 0.085 120.238 120.300 -0.244 0.000 2.053 294 Y HA -0.367 4.186 4.550 0.005 0.000 0.277 294 Y C 2.596 178.318 175.900 -0.298 0.000 1.159 294 Y CA 2.496 60.435 58.100 -0.268 0.000 1.125 294 Y CB -0.677 37.597 38.460 -0.310 0.000 0.969 294 Y HN 0.451 nan 8.280 nan 0.000 0.492 295 H N -0.612 118.278 119.070 -0.300 0.000 2.423 295 H HA 0.028 4.587 4.556 0.005 0.000 0.297 295 H C 2.288 177.462 175.328 -0.257 0.000 1.075 295 H CA 1.144 56.995 56.048 -0.329 0.000 1.342 295 H CB -0.427 29.177 29.762 -0.262 0.000 1.395 295 H HN 0.472 nan 8.280 nan 0.000 0.530 296 A N 0.649 123.410 122.820 -0.098 0.000 1.908 296 A HA -0.144 4.180 4.320 0.006 0.000 0.218 296 A C 2.262 179.691 177.584 -0.258 0.000 1.181 296 A CA 1.597 53.578 52.037 -0.093 0.000 0.627 296 A CB -0.569 18.451 19.000 0.034 0.000 0.818 296 A HN 0.367 nan 8.150 nan 0.000 0.445 297 I N -0.275 120.076 120.570 -0.365 0.000 2.339 297 I HA -0.151 4.023 4.170 0.006 0.000 0.245 297 I C 2.687 178.720 176.117 -0.140 0.000 1.096 297 I CA 1.645 62.760 61.300 -0.308 0.000 1.408 297 I CB -0.438 37.372 38.000 -0.317 0.000 1.092 297 I HN 0.484 nan 8.210 nan 0.000 0.423 298 T N -2.693 111.673 114.554 -0.313 0.000 2.995 298 T HA -0.082 4.271 4.350 0.006 0.000 0.269 298 T C 1.502 176.112 174.700 -0.150 0.000 1.091 298 T CA 1.285 63.211 62.100 -0.289 0.000 1.128 298 T CB -0.702 67.789 68.868 -0.628 0.000 0.891 298 T HN 0.413 nan 8.240 nan 0.000 0.492 299 T N -0.810 113.667 114.554 -0.128 0.000 3.176 299 T HA 0.252 4.605 4.350 0.006 0.000 0.263 299 T C 0.346 175.015 174.700 -0.051 0.000 1.021 299 T CA -0.762 61.308 62.100 -0.050 0.000 0.905 299 T CB -0.448 68.417 68.868 -0.004 0.000 1.057 299 T HN 0.165 nan 8.240 nan 0.000 0.558 300 N N 2.083 120.730 118.700 -0.087 0.000 2.420 300 N HA 0.201 4.945 4.740 0.006 0.000 0.262 300 N C 0.855 176.301 175.510 -0.108 0.000 1.144 300 N CA -0.139 52.801 53.050 -0.182 0.000 0.952 300 N CB 1.113 39.303 38.487 -0.496 0.000 1.081 300 N HN 0.333 nan 8.380 nan 0.000 0.480 301 K N 0.847 121.205 120.400 -0.070 0.000 2.283 301 K HA -0.048 4.275 4.320 0.006 0.000 0.202 301 K C 1.117 177.722 176.600 0.008 0.000 1.048 301 K CA 0.968 57.249 56.287 -0.009 0.000 0.948 301 K CB 0.158 32.660 32.500 0.003 0.000 0.742 301 K HN 0.582 nan 8.250 nan 0.000 0.458 302 S N -0.696 114.973 115.700 -0.052 0.000 2.671 302 S HA 0.029 4.502 4.470 0.006 0.000 0.220 302 S C 0.996 175.665 174.600 0.115 0.000 0.951 302 S CA -0.132 58.077 58.200 0.014 0.000 0.932 302 S CB -0.224 63.005 63.200 0.049 0.000 0.777 302 S HN 0.327 nan 8.310 nan 0.000 0.508 303 Y N 1.767 122.072 120.300 0.010 0.000 2.481 303 Y HA 0.262 4.815 4.550 0.005 0.000 0.247 303 Y C 0.758 176.730 175.900 0.120 0.000 1.151 303 Y CA -1.125 57.009 58.100 0.057 0.000 1.238 303 Y CB 0.374 38.828 38.460 -0.009 0.000 1.179 303 Y HN 0.311 nan 8.280 nan 0.000 0.524 304 K N 0.063 120.597 120.400 0.223 0.000 2.326 304 K HA 0.434 4.758 4.320 0.006 0.000 0.275 304 K C 1.131 177.820 176.600 0.149 0.000 1.018 304 K CA 0.638 57.019 56.287 0.157 0.000 0.962 304 K CB 1.054 33.615 32.500 0.102 0.000 0.953 304 K HN 0.191 nan 8.250 nan 0.000 0.475 305 G N 2.094 110.969 108.800 0.126 0.000 2.184 305 G HA2 -0.265 3.698 3.960 0.006 0.000 0.264 305 G HA3 -0.265 3.698 3.960 0.006 0.000 0.264 305 G C -0.069 174.901 174.900 0.116 0.000 0.975 305 G CA 0.316 45.480 45.100 0.106 0.000 0.642 305 G HN 0.510 nan 8.290 nan 0.000 0.536 306 L N 1.503 122.824 121.223 0.162 0.000 2.315 306 L HA 0.548 4.892 4.340 0.006 0.000 0.283 306 L C 0.967 177.905 176.870 0.114 0.000 1.089 306 L CA -0.662 54.275 54.840 0.161 0.000 0.833 306 L CB 0.964 43.203 42.059 0.299 0.000 1.170 306 L HN 0.231 nan 8.230 nan 0.000 0.442 307 V N -0.393 119.536 119.914 0.024 0.000 3.103 307 V HA 0.486 4.609 4.120 0.006 0.000 0.318 307 V C -0.131 175.882 176.094 -0.135 0.000 1.114 307 V CA -1.086 61.235 62.300 0.035 0.000 1.020 307 V CB 1.533 33.399 31.823 0.072 0.000 1.085 307 V HN 0.583 nan 8.190 nan 0.000 0.446 308 H N 1.691 120.757 119.070 -0.007 0.000 2.790 308 H HA 0.400 4.960 4.556 0.006 0.000 0.358 308 H C -2.387 172.877 175.328 -0.107 0.000 1.103 308 H CA -0.456 55.563 56.048 -0.048 0.000 1.426 308 H CB 0.563 30.485 29.762 0.267 0.000 1.424 308 H HN 0.579 nan 8.280 nan 0.000 0.599 309 P HA 0.066 nan 4.420 nan 0.000 0.276 309 P C -0.968 176.255 177.300 -0.129 0.000 1.253 309 P CA -0.163 62.899 63.100 -0.064 0.000 0.766 309 P CB 0.633 32.313 31.700 -0.033 0.000 0.845 310 V N 0.875 120.715 119.914 -0.122 0.000 3.126 310 V HA 0.852 4.975 4.120 0.006 0.000 0.314 310 V C -0.619 175.384 176.094 -0.152 0.000 1.138 310 V CA -1.148 61.039 62.300 -0.189 0.000 1.034 310 V CB 2.483 34.232 31.823 -0.123 0.000 1.075 310 V HN 0.583 nan 8.190 nan 0.000 0.442 311 K N 1.477 121.776 120.400 -0.168 0.000 2.480 311 K HA 0.898 5.221 4.320 0.006 0.000 0.258 311 K C -0.632 175.922 176.600 -0.078 0.000 0.990 311 K CA -0.494 55.729 56.287 -0.107 0.000 0.857 311 K CB 2.375 34.812 32.500 -0.105 0.000 1.384 311 K HN 1.327 nan 8.250 nan 0.000 0.446 312 A N 1.348 124.142 122.820 -0.044 0.000 2.409 312 A HA 0.491 4.814 4.320 0.006 0.000 0.262 312 A C 0.161 177.739 177.584 -0.010 0.000 1.113 312 A CA -0.324 51.700 52.037 -0.021 0.000 0.790 312 A CB -0.119 18.873 19.000 -0.012 0.000 1.046 312 A HN 0.706 nan 8.150 nan 0.000 0.496 313 V N 0.082 119.999 119.914 0.006 0.000 3.167 313 V HA 0.607 4.730 4.120 0.006 0.000 0.310 313 V C -0.255 175.856 176.094 0.030 0.000 1.207 313 V CA -1.016 61.298 62.300 0.024 0.000 1.059 313 V CB 1.425 33.279 31.823 0.052 0.000 1.079 313 V HN 0.827 nan 8.190 nan 0.000 0.446 314 D N 1.434 121.853 120.400 0.032 0.000 2.531 314 D HA 0.397 5.041 4.640 0.006 0.000 0.239 314 D C 0.970 177.293 176.300 0.039 0.000 1.144 314 D CA 1.510 55.527 54.000 0.029 0.000 0.869 314 D CB 0.627 41.441 40.800 0.023 0.000 1.160 314 D HN 2.026 nan 8.370 nan 0.000 0.484 315 A N 2.345 125.185 122.820 0.034 0.000 2.887 315 A HA 0.079 4.403 4.320 0.006 0.000 0.257 315 A C 1.163 178.778 177.584 0.052 0.000 1.372 315 A CA 1.675 53.736 52.037 0.039 0.000 0.879 315 A CB -1.845 17.178 19.000 0.038 0.000 1.082 315 A HN 1.739 nan 8.150 nan 0.000 0.703 316 G N -3.365 105.464 108.800 0.048 0.000 2.384 316 G HA2 0.481 4.444 3.960 0.006 0.000 0.113 316 G HA3 0.481 4.444 3.960 0.006 0.000 0.113 316 G C -0.531 174.392 174.900 0.038 0.000 1.224 316 G CA 0.360 45.490 45.100 0.050 0.000 1.126 316 G HN 1.559 nan 8.290 nan 0.000 0.461 317 V N 0.888 120.827 119.914 0.041 0.000 2.735 317 V HA 0.861 4.985 4.120 0.006 0.000 0.310 317 V C -0.027 176.033 176.094 -0.056 0.000 1.061 317 V CA 0.264 62.560 62.300 -0.007 0.000 0.913 317 V CB 1.467 33.288 31.823 -0.002 0.000 1.005 317 V HN 1.988 nan 8.190 nan 0.000 0.428 318 A N 6.475 129.185 122.820 -0.183 0.000 2.435 318 A HA 0.968 5.292 4.320 0.006 0.000 0.304 318 A C -2.981 174.154 177.584 -0.747 0.000 1.064 318 A CA -1.850 49.929 52.037 -0.430 0.000 0.727 318 A CB 2.132 21.036 19.000 -0.159 0.000 1.284 318 A HN 0.555 nan 8.150 nan 0.000 0.415 319 P HA 0.079 nan 4.420 nan 0.000 0.265 319 P C -1.027 175.594 177.300 -1.131 0.000 1.193 319 P CA 0.484 62.648 63.100 -1.560 0.000 0.765 319 P CB 0.585 30.704 31.700 -2.634 0.000 0.823 320 D N 3.147 123.074 120.400 -0.788 0.000 2.473 320 D HA 0.287 4.930 4.640 0.006 0.000 0.226 320 D C -0.274 175.770 176.300 -0.426 0.000 1.089 320 D CA -0.488 53.226 54.000 -0.476 0.000 0.883 320 D CB -0.390 40.263 40.800 -0.244 0.000 1.029 320 D HN 0.062 nan 8.370 nan 0.000 0.517 321 F N 1.907 121.800 119.950 -0.094 0.000 2.181 321 F HA 0.544 5.074 4.527 0.005 0.000 0.285 321 F C 2.253 178.046 175.800 -0.012 0.000 1.134 321 F CA 0.479 58.462 58.000 -0.029 0.000 1.139 321 F CB 0.116 39.074 39.000 -0.071 0.000 1.614 321 F HN 0.481 nan 8.300 nan 0.000 0.519 322 G N 0.189 109.127 108.800 0.230 0.000 4.951 322 G HA2 -0.368 3.595 3.960 0.006 0.000 0.295 322 G HA3 -0.368 3.595 3.960 0.006 0.000 0.295 322 G C 0.545 175.504 174.900 0.098 0.000 1.540 322 G CA 0.261 45.427 45.100 0.111 0.000 1.044 322 G HN 1.321 nan 8.290 nan 0.000 0.731 323 N N -0.189 118.543 118.700 0.052 0.000 1.152 323 N HA -0.358 4.385 4.740 0.006 0.000 0.106 323 N C 0.942 176.423 175.510 -0.047 0.000 0.699 323 N CA 1.814 54.861 53.050 -0.005 0.000 0.823 323 N CB -0.675 37.842 38.487 0.051 0.000 1.072 323 N HN 0.862 nan 8.380 nan 0.000 0.686 324 R N -2.007 118.388 120.500 -0.174 0.000 2.544 324 R HA 0.195 4.539 4.340 0.006 0.000 0.303 324 R C 1.420 177.649 176.300 -0.118 0.000 0.939 324 R CA 0.005 56.019 56.100 -0.144 0.000 1.102 324 R CB 0.109 30.301 30.300 -0.181 0.000 1.440 324 R HN 0.487 nan 8.270 nan 0.000 0.532 325 Y N 0.489 120.806 120.300 0.028 0.000 2.315 325 Y HA -0.186 4.367 4.550 0.005 0.000 0.288 325 Y C 1.908 177.921 175.900 0.189 0.000 1.154 325 Y CA 1.074 59.227 58.100 0.088 0.000 1.229 325 Y CB 0.155 38.695 38.460 0.133 0.000 0.980 325 Y HN 0.025 nan 8.280 nan 0.000 0.540 326 L N -1.897 119.510 121.223 0.307 0.000 2.600 326 L HA 0.009 4.352 4.340 0.006 0.000 0.213 326 L C 2.362 179.345 176.870 0.189 0.000 1.045 326 L CA 0.946 55.944 54.840 0.263 0.000 0.863 326 L CB -0.674 41.543 42.059 0.262 0.000 1.189 326 L HN 0.117 nan 8.230 nan 0.000 0.484 327 T N -3.206 111.435 114.554 0.144 0.000 3.007 327 T HA -0.056 4.298 4.350 0.006 0.000 0.270 327 T C 1.402 176.169 174.700 0.112 0.000 1.107 327 T CA 1.001 63.171 62.100 0.117 0.000 1.118 327 T CB 0.120 69.026 68.868 0.064 0.000 0.889 327 T HN 0.250 nan 8.240 nan 0.000 0.506 328 E N 0.743 121.008 120.200 0.109 0.000 2.280 328 E HA 0.042 4.396 4.350 0.006 0.000 0.197 328 E C 1.616 178.285 176.600 0.115 0.000 0.913 328 E CA 0.439 56.904 56.400 0.109 0.000 0.995 328 E CB 0.015 29.768 29.700 0.088 0.000 0.991 328 E HN 0.368 nan 8.360 nan 0.000 0.484 329 D N 1.073 121.560 120.400 0.145 0.000 2.263 329 D HA -0.106 4.537 4.640 0.006 0.000 0.208 329 D C 1.745 178.137 176.300 0.152 0.000 0.971 329 D CA 0.661 54.764 54.000 0.172 0.000 0.867 329 D CB 0.138 41.092 40.800 0.257 0.000 0.929 329 D HN 0.140 nan 8.370 nan 0.000 0.492 330 I N 0.869 121.515 120.570 0.127 0.000 2.405 330 I HA -0.054 4.119 4.170 0.006 0.000 0.236 330 I C -0.765 175.283 176.117 -0.115 0.000 1.071 330 I CA 0.693 62.031 61.300 0.063 0.000 1.398 330 I CB -2.376 35.703 38.000 0.132 0.000 1.162 330 I HN -0.055 nan 8.210 nan 0.000 0.432 331 P HA -0.081 nan 4.420 nan 0.000 0.219 331 P C 1.364 178.625 177.300 -0.065 0.000 1.150 331 P CA 1.447 64.319 63.100 -0.381 0.000 0.814 331 P CB 0.042 31.547 31.700 -0.324 0.000 0.787 332 M N -1.528 118.098 119.600 0.042 0.000 2.475 332 M HA 0.341 4.824 4.480 0.006 0.000 0.283 332 M C 1.181 177.565 176.300 0.141 0.000 1.165 332 M CA 0.089 55.467 55.300 0.131 0.000 0.976 332 M CB 0.495 33.187 32.600 0.154 0.000 1.428 332 M HN -0.020 nan 8.290 nan 0.000 0.495 333 G N 0.006 108.879 108.800 0.122 0.000 2.683 333 G HA2 0.172 4.135 3.960 0.006 0.000 0.149 333 G HA3 0.172 4.135 3.960 0.006 0.000 0.149 333 G C 1.089 176.094 174.900 0.176 0.000 1.467 333 G CA -0.073 45.109 45.100 0.137 0.000 0.806 333 G HN 0.141 nan 8.290 nan 0.000 0.709 334 M N 0.805 120.509 119.600 0.174 0.000 2.117 334 M HA 0.021 4.505 4.480 0.006 0.000 0.262 334 M C 2.507 178.955 176.300 0.246 0.000 1.065 334 M CA 1.219 56.665 55.300 0.245 0.000 1.114 334 M CB -0.369 32.370 32.600 0.232 0.000 1.361 334 M HN 0.160 nan 8.290 nan 0.000 0.408 335 I N -0.105 120.544 120.570 0.132 0.000 2.226 335 I HA -0.196 3.977 4.170 0.006 0.000 0.245 335 I C 2.469 178.672 176.117 0.145 0.000 1.100 335 I CA 1.293 62.649 61.300 0.093 0.000 1.374 335 I CB -1.462 36.509 38.000 -0.049 0.000 1.057 335 I HN 0.114 nan 8.210 nan 0.000 0.413 336 V N 0.854 120.887 119.914 0.197 0.000 2.287 336 V HA -0.308 3.815 4.120 0.006 0.000 0.248 336 V C 2.421 178.694 176.094 0.298 0.000 1.053 336 V CA 1.924 64.392 62.300 0.280 0.000 1.027 336 V CB -0.939 31.085 31.823 0.335 0.000 0.646 336 V HN 0.284 nan 8.190 nan 0.000 0.447 337 F N 1.696 121.739 119.950 0.154 0.000 2.126 337 F HA -0.198 4.331 4.527 0.004 0.000 0.299 337 F C 2.370 178.237 175.800 0.112 0.000 1.096 337 F CA 2.232 60.312 58.000 0.134 0.000 1.255 337 F CB -0.323 38.759 39.000 0.136 0.000 0.997 337 F HN 0.046 nan 8.300 nan 0.000 0.479 338 K N 0.569 120.985 120.400 0.026 0.000 2.097 338 K HA -0.027 4.296 4.320 0.006 0.000 0.206 338 K C 2.309 178.859 176.600 -0.082 0.000 1.049 338 K CA 1.578 57.819 56.287 -0.077 0.000 0.933 338 K CB -1.197 31.334 32.500 0.052 0.000 0.717 338 K HN 0.313 nan 8.250 nan 0.000 0.442 339 G N -0.201 108.596 108.800 -0.004 0.000 2.418 339 G HA2 -0.187 3.776 3.960 0.006 0.000 0.217 339 G HA3 -0.187 3.776 3.960 0.006 0.000 0.217 339 G C 1.475 176.348 174.900 -0.045 0.000 1.158 339 G CA 1.082 46.179 45.100 -0.004 0.000 0.771 339 G HN 0.204 nan 8.290 nan 0.000 0.545 340 V N 1.505 121.391 119.914 -0.046 0.000 2.358 340 V HA -0.065 4.058 4.120 0.006 0.000 0.246 340 V C 3.308 179.306 176.094 -0.160 0.000 1.047 340 V CA 1.788 64.049 62.300 -0.065 0.000 1.035 340 V CB -0.912 30.916 31.823 0.008 0.000 0.658 340 V HN 0.460 nan 8.190 nan 0.000 0.452 341 A N 0.210 122.844 122.820 -0.310 0.000 1.908 341 A HA -0.220 4.103 4.320 0.006 0.000 0.218 341 A C 2.199 179.691 177.584 -0.153 0.000 1.181 341 A CA 2.163 54.018 52.037 -0.304 0.000 0.627 341 A CB -0.603 18.136 19.000 -0.435 0.000 0.818 341 A HN 0.513 nan 8.150 nan 0.000 0.445 342 I N -0.429 120.073 120.570 -0.114 0.000 2.252 342 I HA -0.248 3.925 4.170 0.006 0.000 0.245 342 I C 2.906 178.993 176.117 -0.051 0.000 1.102 342 I CA 1.039 62.300 61.300 -0.065 0.000 1.385 342 I CB -0.231 37.743 38.000 -0.043 0.000 1.064 342 I HN 0.347 nan 8.210 nan 0.000 0.414 343 A N 0.429 123.217 122.820 -0.053 0.000 1.969 343 A HA -0.059 4.264 4.320 0.006 0.000 0.218 343 A C 2.424 179.986 177.584 -0.037 0.000 1.169 343 A CA 1.636 53.651 52.037 -0.037 0.000 0.635 343 A CB -0.642 18.337 19.000 -0.033 0.000 0.810 343 A HN 0.420 nan 8.150 nan 0.000 0.445 344 A N -1.864 120.924 122.820 -0.052 0.000 2.123 344 A HA 0.392 4.716 4.320 0.006 0.000 0.214 344 A C 1.869 179.429 177.584 -0.040 0.000 1.152 344 A CA 1.307 53.316 52.037 -0.047 0.000 0.728 344 A CB -0.797 18.167 19.000 -0.059 0.000 0.814 344 A HN 1.874 nan 8.150 nan 0.000 0.464 345 G N -1.461 107.313 108.800 -0.044 0.000 2.137 345 G HA2 -0.165 3.798 3.960 0.006 0.000 0.237 345 G HA3 -0.165 3.798 3.960 0.006 0.000 0.237 345 G C 0.015 174.894 174.900 -0.035 0.000 1.002 345 G CA 0.149 45.229 45.100 -0.034 0.000 0.702 345 G HN 0.875 nan 8.290 nan 0.000 0.515 346 V N 0.802 120.685 119.914 -0.050 0.000 2.394 346 V HA 0.753 4.877 4.120 0.006 0.000 0.282 346 V C 0.914 176.979 176.094 -0.048 0.000 1.031 346 V CA -0.420 61.853 62.300 -0.044 0.000 0.881 346 V CB 1.359 33.154 31.823 -0.047 0.000 0.982 346 V HN 1.088 nan 8.190 nan 0.000 0.451 347 A N 6.139 128.942 122.820 -0.028 0.000 2.425 347 A HA 0.691 5.015 4.320 0.006 0.000 0.249 347 A C 0.145 177.720 177.584 -0.014 0.000 1.084 347 A CA -0.168 51.856 52.037 -0.021 0.000 0.781 347 A CB -0.063 18.930 19.000 -0.012 0.000 1.019 347 A HN 1.154 nan 8.150 nan 0.000 0.490 348 I N 0.210 120.774 120.570 -0.009 0.000 2.926 348 I HA 0.328 4.501 4.170 0.006 0.000 0.295 348 I C -2.266 173.860 176.117 0.015 0.000 1.463 348 I CA -1.818 59.492 61.300 0.017 0.000 0.892 348 I CB 1.594 39.624 38.000 0.050 0.000 1.874 348 I HN 0.332 nan 8.210 nan 0.000 0.620 349 P HA -0.128 nan 4.420 nan 0.000 0.218 349 P C 1.371 178.655 177.300 -0.025 0.000 1.148 349 P CA 1.372 64.467 63.100 -0.009 0.000 0.822 349 P CB 0.380 32.072 31.700 -0.013 0.000 0.784 350 S N -0.553 115.122 115.700 -0.042 0.000 2.371 350 S HA -0.061 4.412 4.470 0.006 0.000 0.224 350 S C 1.938 176.495 174.600 -0.070 0.000 1.029 350 S CA 0.724 58.873 58.200 -0.085 0.000 0.978 350 S CB -0.812 62.316 63.200 -0.119 0.000 0.833 350 S HN 0.252 nan 8.310 nan 0.000 0.466 351 N N 1.398 120.097 118.700 -0.002 0.000 2.084 351 N HA -0.127 4.616 4.740 0.006 0.000 0.190 351 N C 1.046 176.608 175.510 0.086 0.000 1.030 351 N CA 1.409 54.513 53.050 0.090 0.000 0.849 351 N CB -0.342 38.290 38.487 0.242 0.000 1.012 351 N HN 0.335 nan 8.380 nan 0.000 0.423 352 D N 1.176 121.612 120.400 0.060 0.000 2.092 352 D HA -0.184 4.460 4.640 0.006 0.000 0.193 352 D C 1.870 178.193 176.300 0.038 0.000 0.994 352 D CA 1.189 55.223 54.000 0.056 0.000 0.828 352 D CB -0.334 40.488 40.800 0.036 0.000 0.963 352 D HN 0.219 nan 8.370 nan 0.000 0.450 353 K N 0.709 121.099 120.400 -0.017 0.000 2.089 353 K HA -0.150 4.174 4.320 0.006 0.000 0.210 353 K C 2.141 178.678 176.600 -0.105 0.000 1.048 353 K CA 1.081 57.322 56.287 -0.078 0.000 0.926 353 K CB -0.448 31.950 32.500 -0.171 0.000 0.714 353 K HN 0.138 nan 8.250 nan 0.000 0.448 354 L N 0.033 121.197 121.223 -0.099 0.000 2.072 354 L HA -0.079 4.265 4.340 0.006 0.000 0.205 354 L C 2.394 179.378 176.870 0.189 0.000 1.079 354 L CA 0.976 55.807 54.840 -0.016 0.000 0.752 354 L CB -0.286 41.788 42.059 0.024 0.000 0.906 354 L HN 0.222 nan 8.230 nan 0.000 0.436 355 I N -0.779 119.892 120.570 0.168 0.000 2.142 355 I HA -0.327 3.846 4.170 0.006 0.000 0.240 355 I C 2.589 178.825 176.117 0.199 0.000 1.078 355 I CA 1.176 62.597 61.300 0.202 0.000 1.343 355 I CB -0.218 37.890 38.000 0.180 0.000 1.046 355 I HN 0.248 nan 8.210 nan 0.000 0.405 356 M N -0.760 118.939 119.600 0.164 0.000 2.108 356 M HA -0.265 4.218 4.480 0.006 0.000 0.261 356 M C 2.159 178.568 176.300 0.182 0.000 1.066 356 M CA 1.872 57.260 55.300 0.146 0.000 1.107 356 M CB -1.531 31.143 32.600 0.122 0.000 1.356 356 M HN 0.475 nan 8.290 nan 0.000 0.406 357 W N 0.865 122.200 121.300 0.059 0.000 2.407 357 W HA -0.015 4.649 4.660 0.005 0.000 0.305 357 W C 2.519 179.087 176.519 0.082 0.000 1.196 357 W CA 2.297 59.704 57.345 0.103 0.000 1.311 357 W CB -0.394 29.184 29.460 0.197 0.000 1.135 357 W HN 0.224 nan 8.180 nan 0.000 0.514 358 A N 0.880 123.839 122.820 0.232 0.000 1.877 358 A HA -0.306 4.018 4.320 0.006 0.000 0.216 358 A C 2.013 179.544 177.584 -0.088 0.000 1.186 358 A CA 2.281 54.337 52.037 0.031 0.000 0.620 358 A CB -1.352 17.829 19.000 0.301 0.000 0.822 358 A HN 0.655 nan 8.150 nan 0.000 0.443 359 Q N -1.106 118.716 119.800 0.036 0.000 2.170 359 Q HA -0.207 4.137 4.340 0.006 0.000 0.203 359 Q C 1.852 177.778 176.000 -0.122 0.000 0.976 359 Q CA 1.502 57.318 55.803 0.021 0.000 0.858 359 Q CB -0.382 28.401 28.738 0.076 0.000 0.907 359 Q HN 0.644 nan 8.270 nan 0.000 0.433 360 E N 1.321 121.415 120.200 -0.177 0.000 2.072 360 E HA -0.178 4.176 4.350 0.006 0.000 0.191 360 E C 1.691 178.105 176.600 -0.310 0.000 0.985 360 E CA 1.059 57.330 56.400 -0.216 0.000 0.801 360 E CB 0.153 29.735 29.700 -0.198 0.000 0.750 360 E HN 0.274 nan 8.360 nan 0.000 0.452 361 K N 0.829 120.912 120.400 -0.527 0.000 2.063 361 K HA -0.143 4.180 4.320 0.006 0.000 0.208 361 K C 2.257 178.657 176.600 -0.332 0.000 1.048 361 K CA 1.463 57.342 56.287 -0.681 0.000 0.928 361 K CB -0.778 30.939 32.500 -1.305 0.000 0.713 361 K HN 0.472 nan 8.250 nan 0.000 0.442 362 I N -2.977 117.473 120.570 -0.199 0.000 3.793 362 I HA 0.290 4.463 4.170 0.006 0.000 0.315 362 I C 0.700 176.776 176.117 -0.069 0.000 1.275 362 I CA 0.366 61.627 61.300 -0.065 0.000 1.214 362 I CB -0.330 37.680 38.000 0.018 0.000 1.018 362 I HN 0.131 nan 8.210 nan 0.000 0.439 363 G N 2.006 110.740 108.800 -0.111 0.000 2.221 363 G HA2 -0.232 3.731 3.960 0.006 0.000 0.265 363 G HA3 -0.232 3.731 3.960 0.006 0.000 0.265 363 G C 0.015 174.837 174.900 -0.129 0.000 1.041 363 G CA 0.182 45.219 45.100 -0.105 0.000 0.807 363 G HN 0.454 nan 8.290 nan 0.000 0.502 364 K N -0.236 120.056 120.400 -0.179 0.000 2.258 364 K HA 0.708 5.031 4.320 0.006 0.000 0.236 364 K C -0.233 176.093 176.600 -0.457 0.000 1.008 364 K CA -0.808 55.273 56.287 -0.343 0.000 0.869 364 K CB 2.116 34.366 32.500 -0.416 0.000 1.171 364 K HN 0.343 nan 8.250 nan 0.000 0.447 365 E N 0.928 120.740 120.200 -0.647 0.000 2.265 365 E HA 0.254 4.607 4.350 0.006 0.000 0.262 365 E C -0.863 175.432 176.600 -0.507 0.000 0.889 365 E CA -0.112 56.018 56.400 -0.449 0.000 0.789 365 E CB 0.792 30.364 29.700 -0.213 0.000 1.221 365 E HN 0.509 nan 8.360 nan 0.000 0.414 366 Y N 2.478 122.794 120.300 0.025 0.000 2.736 366 Y HA 0.283 4.837 4.550 0.006 0.000 0.272 366 Y C 0.163 176.082 175.900 0.032 0.000 1.118 366 Y CA -0.261 57.858 58.100 0.033 0.000 1.248 366 Y CB 0.546 39.038 38.460 0.053 0.000 1.437 366 Y HN 0.374 nan 8.280 nan 0.000 0.481 367 L N 1.097 122.435 121.223 0.192 0.000 2.307 367 L HA 0.739 5.082 4.340 0.006 0.000 0.284 367 L C -1.060 175.851 176.870 0.069 0.000 1.023 367 L CA -0.687 54.224 54.840 0.119 0.000 0.810 367 L CB 1.406 43.540 42.059 0.125 0.000 1.231 367 L HN -0.150 nan 8.230 nan 0.000 0.423 368 V N 3.917 123.860 119.914 0.049 0.000 2.577 368 V HA 0.363 4.486 4.120 0.006 0.000 0.303 368 V C -0.747 175.363 176.094 0.028 0.000 1.042 368 V CA -0.857 61.462 62.300 0.031 0.000 0.872 368 V CB 1.665 33.498 31.823 0.017 0.000 0.998 368 V HN 0.794 nan 8.190 nan 0.000 0.423 369 D N 3.961 124.377 120.400 0.026 0.000 2.692 369 D HA -0.207 4.436 4.640 0.006 0.000 0.233 369 D C 1.410 177.723 176.300 0.022 0.000 1.172 369 D CA 1.755 55.768 54.000 0.022 0.000 0.636 369 D CB -0.924 39.886 40.800 0.016 0.000 1.028 369 D HN 1.506 nan 8.370 nan 0.000 0.419 370 G N -1.432 107.385 108.800 0.028 0.000 2.196 370 G HA2 -0.160 3.803 3.960 0.006 0.000 0.268 370 G HA3 -0.160 3.803 3.960 0.006 0.000 0.268 370 G C 0.407 175.320 174.900 0.023 0.000 0.975 370 G CA 0.897 46.012 45.100 0.025 0.000 0.648 370 G HN 1.230 nan 8.290 nan 0.000 0.538 371 A N -0.286 122.549 122.820 0.025 0.000 2.337 371 A HA 0.789 5.112 4.320 0.006 0.000 0.329 371 A C 0.388 177.992 177.584 0.033 0.000 1.146 371 A CA -0.655 51.395 52.037 0.022 0.000 0.800 371 A CB 0.987 19.996 19.000 0.015 0.000 1.220 371 A HN 0.682 nan 8.150 nan 0.000 0.472 372 L N 2.950 124.192 121.223 0.032 0.000 2.376 372 L HA 0.172 4.515 4.340 0.006 0.000 0.250 372 L C 0.974 177.867 176.870 0.038 0.000 1.335 372 L CA 0.410 55.277 54.840 0.046 0.000 1.214 372 L CB -0.602 41.479 42.059 0.037 0.000 1.395 372 L HN 0.918 nan 8.230 nan 0.000 0.424 373 T N -3.543 111.034 114.554 0.038 0.000 3.337 373 T HA 0.214 4.568 4.350 0.006 0.000 0.299 373 T C 0.726 175.440 174.700 0.022 0.000 0.998 373 T CA -0.162 61.952 62.100 0.023 0.000 0.948 373 T CB 0.462 69.338 68.868 0.013 0.000 1.170 373 T HN 0.335 nan 8.240 nan 0.000 0.508 374 G N 1.108 109.931 108.800 0.039 0.000 2.636 374 G HA2 0.275 4.238 3.960 0.006 0.000 0.246 374 G HA3 0.275 4.238 3.960 0.006 0.000 0.246 374 G C 0.828 175.721 174.900 -0.013 0.000 1.216 374 G CA -0.485 44.620 45.100 0.009 0.000 0.854 374 G HN 0.359 nan 8.290 nan 0.000 0.572 375 K N -0.504 119.862 120.400 -0.058 0.000 2.074 375 K HA -0.142 4.181 4.320 0.006 0.000 0.209 375 K C 0.712 177.287 176.600 -0.042 0.000 1.048 375 K CA 2.030 58.283 56.287 -0.056 0.000 0.926 375 K CB -0.080 32.371 32.500 -0.081 0.000 0.713 375 K HN 0.564 nan 8.250 nan 0.000 0.444 376 D N 0.133 120.488 120.400 -0.074 0.000 2.525 376 D HA -0.000 4.643 4.640 0.006 0.000 0.229 376 D C 0.721 177.151 176.300 0.217 0.000 1.202 376 D CA -0.108 53.901 54.000 0.015 0.000 0.828 376 D CB 1.162 41.921 40.800 -0.068 0.000 1.008 376 D HN -0.050 nan 8.370 nan 0.000 0.493 377 V N 0.702 120.723 119.914 0.178 0.000 2.759 377 V HA -0.147 3.976 4.120 0.006 0.000 0.256 377 V C 2.058 178.212 176.094 0.099 0.000 1.080 377 V CA 1.823 64.248 62.300 0.207 0.000 1.101 377 V CB -0.155 31.742 31.823 0.122 0.000 0.698 377 V HN 0.368 nan 8.190 nan 0.000 0.477 378 A N -0.207 122.648 122.820 0.058 0.000 2.168 378 A HA -0.084 4.239 4.320 0.006 0.000 0.215 378 A C 2.191 179.795 177.584 0.033 0.000 1.152 378 A CA 1.597 53.634 52.037 0.001 0.000 0.716 378 A CB -0.687 18.310 19.000 -0.005 0.000 0.794 378 A HN 0.712 nan 8.150 nan 0.000 0.465 379 T N -2.286 112.332 114.554 0.105 0.000 3.107 379 T HA 0.143 4.496 4.350 0.006 0.000 0.249 379 T C 0.890 175.666 174.700 0.127 0.000 1.096 379 T CA 0.728 62.908 62.100 0.133 0.000 1.012 379 T CB -0.827 68.143 68.868 0.171 0.000 0.977 379 T HN 0.496 nan 8.240 nan 0.000 0.527 380 T N -0.226 114.375 114.554 0.079 0.000 2.880 380 T HA 0.536 4.889 4.350 0.006 0.000 0.279 380 T C 0.379 175.143 174.700 0.108 0.000 0.990 380 T CA -1.073 61.053 62.100 0.043 0.000 0.938 380 T CB 1.406 70.250 68.868 -0.041 0.000 1.206 380 T HN 0.159 nan 8.240 nan 0.000 0.573 381 R N -0.307 120.316 120.500 0.204 0.000 2.700 381 R HA 0.325 4.669 4.340 0.006 0.000 0.399 381 R C 0.151 176.722 176.300 0.451 0.000 1.115 381 R CA -0.489 55.867 56.100 0.428 0.000 1.058 381 R CB -0.551 30.052 30.300 0.505 0.000 1.389 381 R HN 0.830 nan 8.270 nan 0.000 0.582 382 C N -0.091 119.344 119.300 0.226 0.000 2.653 382 C HA 0.229 4.692 4.460 0.006 0.000 0.421 382 C C -0.597 174.483 174.990 0.149 0.000 1.334 382 C CA -1.679 57.449 59.018 0.184 0.000 1.885 382 C CB 0.886 28.675 27.740 0.082 0.000 2.645 382 C HN 0.287 nan 8.230 nan 0.000 0.601 383 P HA -0.154 nan 4.420 nan 0.000 0.218 383 P C 1.340 178.676 177.300 0.061 0.000 1.148 383 P CA 1.729 64.749 63.100 -0.133 0.000 0.822 383 P CB 0.083 31.363 31.700 -0.700 0.000 0.784 384 Q N -0.398 119.395 119.800 -0.013 0.000 2.181 384 Q HA -0.150 4.193 4.340 0.006 0.000 0.205 384 Q C 2.463 178.414 176.000 -0.082 0.000 0.980 384 Q CA 1.277 57.061 55.803 -0.032 0.000 0.862 384 Q CB -0.830 27.892 28.738 -0.026 0.000 0.905 384 Q HN 0.117 nan 8.270 nan 0.000 0.429 385 R N -0.241 120.174 120.500 -0.141 0.000 2.127 385 R HA -0.157 4.187 4.340 0.006 0.000 0.238 385 R C 0.681 176.731 176.300 -0.416 0.000 1.134 385 R CA 1.372 57.288 56.100 -0.305 0.000 0.975 385 R CB -0.076 29.963 30.300 -0.435 0.000 0.865 385 R HN 0.405 nan 8.270 nan 0.000 0.447 386 Y N -1.271 118.982 120.300 -0.078 0.000 2.457 386 Y HA 0.286 4.839 4.550 0.005 0.000 0.263 386 Y C 1.497 177.097 175.900 -0.500 0.000 1.164 386 Y CA 0.409 58.371 58.100 -0.230 0.000 1.274 386 Y CB 0.509 38.884 38.460 -0.142 0.000 1.097 386 Y HN 0.311 nan 8.280 nan 0.000 0.523 387 G N -0.305 108.345 108.800 -0.250 0.000 2.141 387 G HA2 -0.281 3.682 3.960 0.006 0.000 0.242 387 G HA3 -0.281 3.682 3.960 0.006 0.000 0.242 387 G C -0.301 174.433 174.900 -0.276 0.000 0.982 387 G CA -0.469 44.478 45.100 -0.254 0.000 0.662 387 G HN 0.162 nan 8.290 nan 0.000 0.527 388 F N 1.607 121.555 119.950 -0.003 0.000 2.423 388 F HA 0.415 4.946 4.527 0.007 0.000 0.356 388 F C 1.189 176.938 175.800 -0.086 0.000 1.170 388 F CA -0.693 57.272 58.000 -0.057 0.000 1.163 388 F CB 0.343 39.255 39.000 -0.145 0.000 1.318 388 F HN 0.107 nan 8.300 nan 0.000 0.569 389 N N -0.277 118.482 118.700 0.098 0.000 2.322 389 N HA 0.007 4.751 4.740 0.006 0.000 0.181 389 N C 0.391 175.920 175.510 0.032 0.000 1.088 389 N CA 0.204 53.278 53.050 0.039 0.000 0.885 389 N CB 0.457 38.958 38.487 0.023 0.000 1.013 389 N HN 0.501 nan 8.380 nan 0.000 0.472 390 T N -2.560 112.025 114.554 0.051 0.000 2.950 390 T HA 0.382 4.735 4.350 0.006 0.000 0.288 390 T C 1.108 175.825 174.700 0.028 0.000 1.035 390 T CA -0.778 61.340 62.100 0.029 0.000 1.028 390 T CB 1.462 70.344 68.868 0.024 0.000 1.109 390 T HN -0.141 nan 8.240 nan 0.000 0.514 391 L N 0.209 121.441 121.223 0.015 0.000 2.079 391 L HA -0.056 4.288 4.340 0.006 0.000 0.210 391 L C 2.532 179.429 176.870 0.044 0.000 1.081 391 L CA 1.722 56.575 54.840 0.021 0.000 0.752 391 L CB -0.542 41.520 42.059 0.005 0.000 0.896 391 L HN 0.815 nan 8.230 nan 0.000 0.433 392 D N -0.020 120.402 120.400 0.037 0.000 2.097 392 D HA -0.173 4.470 4.640 0.006 0.000 0.195 392 D C 2.166 178.504 176.300 0.063 0.000 0.989 392 D CA 1.416 55.444 54.000 0.046 0.000 0.827 392 D CB 0.129 40.945 40.800 0.026 0.000 0.966 392 D HN 0.236 nan 8.370 nan 0.000 0.456 393 A N 0.282 123.150 122.820 0.081 0.000 1.883 393 A HA -0.144 4.180 4.320 0.006 0.000 0.217 393 A C 2.504 180.095 177.584 0.010 0.000 1.186 393 A CA 1.387 53.504 52.037 0.133 0.000 0.624 393 A CB -0.890 18.258 19.000 0.247 0.000 0.822 393 A HN 0.385 nan 8.150 nan 0.000 0.444 394 I N -0.530 120.050 120.570 0.017 0.000 2.163 394 I HA -0.286 3.888 4.170 0.006 0.000 0.243 394 I C 2.454 178.737 176.117 0.278 0.000 1.085 394 I CA 1.304 62.630 61.300 0.043 0.000 1.347 394 I CB -0.324 37.719 38.000 0.072 0.000 1.044 394 I HN 0.312 nan 8.210 nan 0.000 0.408 395 L N -0.123 121.236 121.223 0.228 0.000 2.005 395 L HA -0.169 4.174 4.340 0.006 0.000 0.207 395 L C 2.572 179.553 176.870 0.186 0.000 1.072 395 L CA 2.059 57.091 54.840 0.321 0.000 0.744 395 L CB -0.707 41.486 42.059 0.222 0.000 0.895 395 L HN 0.406 nan 8.230 nan 0.000 0.433 396 T N -5.038 109.555 114.554 0.065 0.000 2.990 396 T HA 0.282 4.635 4.350 0.006 0.000 0.250 396 T C 1.441 176.103 174.700 -0.062 0.000 1.041 396 T CA 0.459 62.559 62.100 -0.000 0.000 1.010 396 T CB 0.879 69.756 68.868 0.015 0.000 1.003 396 T HN 0.430 nan 8.240 nan 0.000 0.499 397 G N 1.494 110.225 108.800 -0.114 0.000 2.179 397 G HA2 -0.242 3.721 3.960 0.006 0.000 0.260 397 G HA3 -0.242 3.721 3.960 0.006 0.000 0.260 397 G C -0.077 174.899 174.900 0.126 0.000 0.977 397 G CA 0.138 45.136 45.100 -0.169 0.000 0.641 397 G HN 0.648 nan 8.290 nan 0.000 0.533 398 K N 0.964 121.419 120.400 0.092 0.000 2.240 398 K HA 0.484 4.807 4.320 0.006 0.000 0.271 398 K C 0.583 177.254 176.600 0.119 0.000 1.018 398 K CA -0.576 55.761 56.287 0.084 0.000 0.874 398 K CB 1.259 33.742 32.500 -0.028 0.000 1.098 398 K HN 0.237 nan 8.250 nan 0.000 0.458 399 K N 1.094 121.587 120.400 0.156 0.000 2.155 399 K HA 0.196 4.520 4.320 0.006 0.000 0.237 399 K C -0.454 176.284 176.600 0.229 0.000 1.040 399 K CA -0.546 55.851 56.287 0.184 0.000 0.912 399 K CB 0.473 33.060 32.500 0.146 0.000 1.137 399 K HN 0.488 nan 8.250 nan 0.000 0.498 400 H N -0.542 118.613 119.070 0.141 0.000 2.759 400 H HA 0.294 4.854 4.556 0.006 0.000 0.354 400 H C -1.559 173.717 175.328 -0.086 0.000 1.074 400 H CA -0.393 55.742 56.048 0.145 0.000 1.226 400 H CB 0.767 30.570 29.762 0.067 0.000 1.648 400 H HN 0.734 nan 8.280 nan 0.000 0.529 401 H N 2.357 120.918 119.070 -0.848 0.000 4.915 401 H HA -0.009 4.551 4.556 0.006 0.000 0.633 401 H C -1.638 173.175 175.328 -0.858 0.000 1.719 401 H CA 0.274 55.827 56.048 -0.824 0.000 1.442 401 H CB -1.495 28.009 29.762 -0.430 0.000 3.160 401 H HN 0.878 nan 8.280 nan 0.000 0.575 402 H N -1.467 117.318 119.070 -0.475 0.000 2.947 402 H HA 0.698 5.257 4.556 0.005 0.000 0.354 402 H C -0.765 174.397 175.328 -0.277 0.000 1.085 402 H CA -0.876 55.059 56.048 -0.189 0.000 1.253 402 H CB 1.089 30.848 29.762 -0.005 0.000 1.757 402 H HN 0.266 nan 8.280 nan 0.000 0.523 403 H N 2.418 121.539 119.070 0.086 0.000 3.768 403 H HA -0.120 4.439 4.556 0.005 0.000 0.398 403 H C -0.466 174.882 175.328 0.034 0.000 1.237 403 H CA 0.359 56.415 56.048 0.014 0.000 1.411 403 H CB -1.230 28.533 29.762 0.003 0.000 1.400 403 H HN 1.087 nan 8.280 nan 0.000 0.436 404 H N 0.000 119.147 119.070 0.129 0.000 2.539 404 H HA 0.000 4.559 4.556 0.006 0.000 0.296 404 H CA 0.000 56.089 56.048 0.067 0.000 1.023 404 H CB 0.000 29.784 29.762 0.037 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496