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 3c7a_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVKVCVCGGG NGAHTLSGLA ASRDGVEVRV LTLFADEAER WTKALGADEL DATA SEQUENCE TVIVNEKDGT QTEVKSRPKV ITKDPEIAIS GADVVILTVP AFAHEGYFQA DATA SEQUENCE MAPYVQDSAL IVGLPSQAGF EFQCRDILGD KAAAVSMMSF ETLPWACRIK DATA SEQUENCE EFGRKVEVLG TKSVLAASLI KGTAKTVDPL STLQMLHGAE PVFRLAKHFL DATA SEQUENCE EMLIMSYSFV HPAILFGRWG SWDGKPVPEA PLFYQGIDQA TADMLTACSN DATA SEQUENCE ECKDVANAIM AACPGNDLSD VKDIYQWYLE YYHEDIQDDH DLYHAITTNK DATA SEQUENCE SYKGLVHPVK AVDGGVAPDF GNRYLTEDIP MGMIVFKGVA IAAGVAIPSN DATA SEQUENCE DKLIMWAQEK IGKEYLVDGA LTGKDVATTR CPQRYGFNTL DAILTGKKHH DATA SEQUENCE HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 V N 3.579 123.494 119.914 0.002 0.000 2.432 3 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 3 V C 0.152 176.246 176.094 0.000 0.000 1.043 3 V CA -0.557 61.746 62.300 0.005 0.000 0.925 3 V CB 1.252 33.082 31.823 0.012 0.000 0.985 3 V HN 0.691 nan 8.190 nan 0.000 0.466 4 K N 3.842 124.242 120.400 -0.000 0.000 2.235 4 K HA 0.728 5.048 4.320 -0.000 0.000 0.266 4 K C -1.209 175.389 176.600 -0.005 0.000 0.980 4 K CA -0.501 55.782 56.287 -0.007 0.000 0.849 4 K CB 2.055 34.550 32.500 -0.007 0.000 1.098 4 K HN 0.467 nan 8.250 nan 0.000 0.445 5 V N 2.550 122.456 119.914 -0.013 0.000 2.588 5 V HA 0.274 4.394 4.120 -0.000 0.000 0.304 5 V C -0.843 175.235 176.094 -0.027 0.000 1.042 5 V CA -1.019 61.273 62.300 -0.013 0.000 0.877 5 V CB 1.700 33.516 31.823 -0.011 0.000 0.996 5 V HN 0.928 nan 8.190 nan 0.000 0.425 6 C N 6.140 125.426 119.300 -0.023 0.000 2.298 6 C HA 0.798 5.258 4.460 -0.000 0.000 0.323 6 C C -0.166 174.798 174.990 -0.045 0.000 1.284 6 C CA -0.206 58.791 59.018 -0.035 0.000 1.577 6 C CB 0.342 28.069 27.740 -0.022 0.000 2.249 6 C HN 0.722 nan 8.230 nan 0.000 0.497 7 V N 6.206 126.085 119.914 -0.059 0.000 2.394 7 V HA 0.373 4.493 4.120 -0.000 0.000 0.282 7 V C 0.098 176.140 176.094 -0.086 0.000 1.031 7 V CA -0.380 61.882 62.300 -0.065 0.000 0.881 7 V CB 1.084 32.878 31.823 -0.048 0.000 0.982 7 V HN 1.012 nan 8.190 nan 0.000 0.451 8 C N 4.624 123.829 119.300 -0.159 0.000 2.264 8 C HA 0.944 5.404 4.460 -0.000 0.000 0.324 8 C C 0.840 175.672 174.990 -0.264 0.000 1.267 8 C CA 0.086 58.916 59.018 -0.314 0.000 1.618 8 C CB -0.440 26.869 27.740 -0.719 0.000 2.278 8 C HN 1.336 nan 8.230 nan 0.000 0.499 9 G N 1.932 110.703 108.800 -0.048 0.000 2.353 9 G HA2 0.429 4.389 3.960 -0.000 0.000 0.424 9 G HA3 0.429 4.389 3.960 -0.000 0.000 0.424 9 G C -0.183 174.861 174.900 0.241 0.000 1.320 9 G CA -0.028 45.131 45.100 0.098 0.000 0.995 9 G HN 1.245 nan 8.290 nan 0.000 0.580 10 G N -0.850 108.110 108.800 0.266 0.000 5.129 10 G HA2 0.690 4.650 3.960 -0.000 0.000 0.253 10 G HA3 0.690 4.650 3.960 -0.000 0.000 0.253 10 G C 0.512 175.583 174.900 0.285 0.000 0.912 10 G CA 1.277 46.582 45.100 0.342 0.000 0.729 10 G HN 1.534 nan 8.290 nan 0.000 0.373 11 G N 0.246 109.177 108.800 0.219 0.000 2.782 11 G HA2 0.313 4.273 3.960 -0.000 0.000 0.201 11 G HA3 0.313 4.273 3.960 -0.000 0.000 0.201 11 G C 0.857 175.824 174.900 0.112 0.000 1.374 11 G CA -0.241 44.940 45.100 0.136 0.000 1.039 11 G HN 0.005 nan 8.290 nan 0.000 0.576 12 N N 0.376 119.092 118.700 0.026 0.000 2.069 12 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 12 N C 2.248 177.802 175.510 0.074 0.000 1.031 12 N CA 1.597 54.645 53.050 -0.002 0.000 0.852 12 N CB -0.586 37.904 38.487 0.005 0.000 1.018 12 N HN 0.477 nan 8.380 nan 0.000 0.423 13 G N 0.488 109.362 108.800 0.124 0.000 2.402 13 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 13 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 13 G C 1.660 176.664 174.900 0.173 0.000 1.162 13 G CA 0.984 46.199 45.100 0.191 0.000 0.777 13 G HN 0.445 nan 8.290 nan 0.000 0.539 14 A N 0.363 123.283 122.820 0.168 0.000 1.930 14 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 14 A C 2.087 179.775 177.584 0.173 0.000 1.175 14 A CA 1.824 53.961 52.037 0.166 0.000 0.627 14 A CB -0.601 18.516 19.000 0.195 0.000 0.815 14 A HN 0.429 nan 8.150 nan 0.000 0.443 15 H N -0.307 118.798 119.070 0.058 0.000 2.321 15 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 15 H C 2.370 177.665 175.328 -0.054 0.000 1.087 15 H CA 2.233 58.294 56.048 0.022 0.000 1.319 15 H CB -0.397 29.299 29.762 -0.111 0.000 1.379 15 H HN 0.447 nan 8.280 nan 0.000 0.501 16 T N 0.696 115.231 114.554 -0.032 0.000 2.737 16 T HA -0.132 4.217 4.350 -0.000 0.000 0.265 16 T C 2.063 176.565 174.700 -0.330 0.000 1.038 16 T CA 1.227 63.141 62.100 -0.310 0.000 1.144 16 T CB -0.432 68.042 68.868 -0.656 0.000 0.866 16 T HN 0.103 nan 8.240 nan 0.000 0.434 17 L N 1.210 122.331 121.223 -0.170 0.000 2.046 17 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 17 L C 2.471 179.302 176.870 -0.066 0.000 1.077 17 L CA 1.639 56.448 54.840 -0.051 0.000 0.747 17 L CB -0.837 41.286 42.059 0.106 0.000 0.896 17 L HN 0.094 nan 8.230 nan 0.000 0.432 18 S N -0.255 115.420 115.700 -0.042 0.000 2.368 18 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 18 S C 1.869 176.429 174.600 -0.068 0.000 1.030 18 S CA 1.074 59.241 58.200 -0.055 0.000 0.999 18 S CB -0.905 62.264 63.200 -0.050 0.000 0.844 18 S HN 0.703 nan 8.310 nan 0.000 0.459 19 G N 1.413 110.173 108.800 -0.067 0.000 2.402 19 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 19 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 19 G C 1.335 176.186 174.900 -0.081 0.000 1.162 19 G CA 0.451 45.510 45.100 -0.068 0.000 0.777 19 G HN 0.420 nan 8.290 nan 0.000 0.539 20 L N 0.536 121.693 121.223 -0.109 0.000 2.072 20 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 20 L C 3.379 180.209 176.870 -0.066 0.000 1.079 20 L CA 0.938 55.722 54.840 -0.094 0.000 0.752 20 L CB -0.391 41.596 42.059 -0.121 0.000 0.906 20 L HN 0.284 nan 8.230 nan 0.000 0.436 21 A N 0.131 122.909 122.820 -0.071 0.000 1.930 21 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 21 A C 2.389 179.948 177.584 -0.042 0.000 1.175 21 A CA 1.555 53.562 52.037 -0.050 0.000 0.627 21 A CB -0.605 18.365 19.000 -0.051 0.000 0.815 21 A HN 0.380 nan 8.150 nan 0.000 0.443 22 A N 0.123 122.912 122.820 -0.051 0.000 2.209 22 A HA 0.110 4.430 4.320 -0.000 0.000 0.212 22 A C 2.149 179.709 177.584 -0.040 0.000 1.158 22 A CA 1.536 53.543 52.037 -0.049 0.000 0.742 22 A CB -0.638 18.324 19.000 -0.063 0.000 0.790 22 A HN 0.905 nan 8.150 nan 0.000 0.472 23 S N -0.551 115.127 115.700 -0.036 0.000 2.558 23 S HA 0.137 4.607 4.470 -0.000 0.000 0.217 23 S C 0.701 175.289 174.600 -0.020 0.000 0.975 23 S CA -0.471 57.711 58.200 -0.029 0.000 0.912 23 S CB 0.032 63.213 63.200 -0.031 0.000 0.776 23 S HN 0.394 nan 8.310 nan 0.000 0.526 24 R N 2.569 123.059 120.500 -0.017 0.000 2.357 24 R HA 0.392 4.732 4.340 -0.000 0.000 0.296 24 R C -0.991 175.304 176.300 -0.008 0.000 1.052 24 R CA -0.533 55.563 56.100 -0.008 0.000 0.988 24 R CB -0.001 30.299 30.300 -0.000 0.000 1.025 24 R HN 0.258 nan 8.270 nan 0.000 0.469 25 D N 0.821 121.218 120.400 -0.005 0.000 2.417 25 D HA 0.188 4.828 4.640 -0.000 0.000 0.250 25 D C 1.175 177.473 176.300 -0.003 0.000 1.166 25 D CA 1.057 55.054 54.000 -0.005 0.000 0.881 25 D CB 0.725 41.523 40.800 -0.003 0.000 1.164 25 D HN 0.741 nan 8.370 nan 0.000 0.467 26 G N 1.209 110.006 108.800 -0.005 0.000 2.142 26 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.225 26 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.225 26 G C -0.116 174.782 174.900 -0.004 0.000 1.015 26 G CA -0.022 45.076 45.100 -0.004 0.000 0.716 26 G HN 0.471 nan 8.290 nan 0.000 0.508 27 V N -0.152 119.757 119.914 -0.009 0.000 2.709 27 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 27 V C -0.061 176.021 176.094 -0.021 0.000 1.062 27 V CA -0.821 61.472 62.300 -0.011 0.000 0.901 27 V CB 2.111 33.928 31.823 -0.009 0.000 1.003 27 V HN 0.403 nan 8.190 nan 0.000 0.425 28 E N 3.015 123.201 120.200 -0.023 0.000 2.176 28 E HA 0.664 5.014 4.350 -0.000 0.000 0.267 28 E C -1.823 174.752 176.600 -0.041 0.000 0.893 28 E CA -0.449 55.931 56.400 -0.033 0.000 0.761 28 E CB 2.133 31.815 29.700 -0.030 0.000 1.133 28 E HN 0.480 nan 8.360 nan 0.000 0.409 29 V N 5.189 125.069 119.914 -0.057 0.000 2.459 29 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 29 V C -0.114 175.924 176.094 -0.092 0.000 1.029 29 V CA -0.693 61.565 62.300 -0.071 0.000 0.874 29 V CB 1.602 33.377 31.823 -0.080 0.000 0.985 29 V HN 0.667 nan 8.190 nan 0.000 0.438 30 R N 2.994 123.440 120.500 -0.090 0.000 2.599 30 R HA 0.767 5.107 4.340 -0.000 0.000 0.295 30 R C -1.540 174.687 176.300 -0.122 0.000 0.963 30 R CA -0.748 55.287 56.100 -0.107 0.000 0.883 30 R CB 2.489 32.741 30.300 -0.080 0.000 1.171 30 R HN 0.495 nan 8.270 nan 0.000 0.450 31 V N 4.150 123.962 119.914 -0.169 0.000 2.417 31 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 31 V C -0.722 175.308 176.094 -0.107 0.000 1.024 31 V CA -0.850 61.342 62.300 -0.180 0.000 0.861 31 V CB 1.633 33.233 31.823 -0.371 0.000 0.985 31 V HN 0.503 nan 8.190 nan 0.000 0.436 32 L N 4.517 125.727 121.223 -0.021 0.000 2.356 32 L HA 0.863 5.203 4.340 -0.000 0.000 0.277 32 L C -0.324 176.663 176.870 0.195 0.000 0.996 32 L CA 0.347 55.231 54.840 0.073 0.000 0.822 32 L CB 2.179 44.300 42.059 0.102 0.000 1.256 32 L HN 0.779 nan 8.230 nan 0.000 0.413 33 T N 5.036 119.725 114.554 0.225 0.000 2.916 33 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 33 T C 0.055 174.895 174.700 0.234 0.000 1.031 33 T CA -0.443 61.850 62.100 0.323 0.000 0.993 33 T CB 0.887 69.960 68.868 0.341 0.000 1.045 33 T HN 0.614 nan 8.240 nan 0.000 0.454 34 L N 3.937 125.274 121.223 0.191 0.000 2.857 34 L HA 0.472 4.812 4.340 -0.000 0.000 0.249 34 L C -0.021 176.949 176.870 0.167 0.000 1.172 34 L CA -0.370 54.507 54.840 0.061 0.000 0.980 34 L CB 0.171 42.120 42.059 -0.183 0.000 1.299 34 L HN 0.539 nan 8.230 nan 0.000 0.535 35 F N 2.427 122.420 119.950 0.071 0.000 2.462 35 F HA 0.564 5.091 4.527 -0.000 0.000 0.354 35 F C 1.111 176.954 175.800 0.072 0.000 1.192 35 F CA -0.444 57.602 58.000 0.077 0.000 1.173 35 F CB -0.607 38.459 39.000 0.110 0.000 1.402 35 F HN 0.206 nan 8.300 nan 0.000 0.595 36 A N 4.315 127.078 122.820 -0.095 0.000 5.308 36 A HA -0.335 3.985 4.320 -0.000 0.000 0.321 36 A C 0.949 178.484 177.584 -0.082 0.000 1.849 36 A CA 1.778 53.713 52.037 -0.170 0.000 0.713 36 A CB -1.600 17.175 19.000 -0.375 0.000 1.360 36 A HN 0.621 nan 8.150 nan 0.000 0.384 37 D N 0.272 120.610 120.400 -0.103 0.000 2.895 37 D HA 0.291 4.931 4.640 -0.000 0.000 0.258 37 D C 1.052 177.371 176.300 0.032 0.000 1.311 37 D CA 0.492 54.480 54.000 -0.020 0.000 0.843 37 D CB 0.420 41.206 40.800 -0.022 0.000 1.055 37 D HN 0.632 nan 8.370 nan 0.000 0.486 38 E N 0.984 121.224 120.200 0.066 0.000 2.153 38 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 38 E C 1.925 178.713 176.600 0.314 0.000 0.988 38 E CA 0.678 57.200 56.400 0.204 0.000 0.811 38 E CB 0.300 30.178 29.700 0.297 0.000 0.746 38 E HN 0.251 nan 8.360 nan 0.000 0.466 39 A N 1.004 123.964 122.820 0.233 0.000 1.898 39 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 39 A C 1.893 179.583 177.584 0.177 0.000 1.181 39 A CA 1.372 53.532 52.037 0.205 0.000 0.620 39 A CB -0.359 18.703 19.000 0.104 0.000 0.819 39 A HN 0.253 nan 8.150 nan 0.000 0.442 40 E N -0.631 119.649 120.200 0.135 0.000 2.150 40 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 40 E C 2.243 178.940 176.600 0.161 0.000 0.985 40 E CA 0.579 57.045 56.400 0.110 0.000 0.814 40 E CB -0.111 29.629 29.700 0.067 0.000 0.752 40 E HN 0.359 nan 8.360 nan 0.000 0.466 41 R N 0.346 120.975 120.500 0.215 0.000 2.075 41 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 41 R C 1.986 178.545 176.300 0.431 0.000 1.126 41 R CA 0.782 57.051 56.100 0.283 0.000 0.963 41 R CB -0.656 29.801 30.300 0.261 0.000 0.858 41 R HN 0.380 nan 8.270 nan 0.000 0.435 42 W N 2.226 123.658 121.300 0.220 0.000 2.355 42 W HA -0.118 4.542 4.660 -0.000 0.000 0.309 42 W C 1.728 178.238 176.519 -0.016 0.000 1.206 42 W CA 1.642 58.998 57.345 0.017 0.000 1.284 42 W CB -0.801 28.613 29.460 -0.076 0.000 1.145 42 W HN 0.045 nan 8.180 nan 0.000 0.502 43 T N 0.685 115.391 114.554 0.254 0.000 2.788 43 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 43 T C 1.947 176.713 174.700 0.109 0.000 1.044 43 T CA 1.601 63.760 62.100 0.099 0.000 1.139 43 T CB -0.252 68.632 68.868 0.028 0.000 0.867 43 T HN -0.047 nan 8.240 nan 0.000 0.454 44 K N 1.094 121.573 120.400 0.132 0.000 2.103 44 K HA 0.142 4.462 4.320 -0.000 0.000 0.204 44 K C 2.472 179.137 176.600 0.110 0.000 1.052 44 K CA 1.094 57.443 56.287 0.103 0.000 0.945 44 K CB -0.363 32.196 32.500 0.098 0.000 0.722 44 K HN 0.331 nan 8.250 nan 0.000 0.443 45 A N 0.909 123.820 122.820 0.152 0.000 1.968 45 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 45 A C 2.056 179.701 177.584 0.101 0.000 1.169 45 A CA 0.871 52.987 52.037 0.133 0.000 0.638 45 A CB -0.311 18.793 19.000 0.173 0.000 0.812 45 A HN 0.276 nan 8.150 nan 0.000 0.446 46 L N -1.177 120.121 121.223 0.125 0.000 2.095 46 L HA 0.268 4.608 4.340 -0.000 0.000 0.204 46 L C 1.710 178.615 176.870 0.058 0.000 1.080 46 L CA 1.904 56.803 54.840 0.099 0.000 0.759 46 L CB -0.868 41.275 42.059 0.140 0.000 0.914 46 L HN 0.696 nan 8.230 nan 0.000 0.439 47 G N -0.631 108.200 108.800 0.051 0.000 2.561 47 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.289 47 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.289 47 G C 0.807 175.715 174.900 0.014 0.000 1.169 47 G CA 0.647 45.765 45.100 0.030 0.000 0.980 47 G HN 1.040 nan 8.290 nan 0.000 0.550 48 A N 0.025 122.851 122.820 0.010 0.000 2.308 48 A HA 0.471 4.791 4.320 -0.000 0.000 0.217 48 A C 0.776 178.360 177.584 0.000 0.000 1.216 48 A CA 1.279 53.317 52.037 0.001 0.000 0.864 48 A CB -0.046 18.954 19.000 -0.000 0.000 0.902 48 A HN 0.568 nan 8.150 nan 0.000 0.499 49 D N 0.545 120.950 120.400 0.007 0.000 2.411 49 D HA 0.331 4.971 4.640 -0.000 0.000 0.251 49 D C -0.019 176.284 176.300 0.004 0.000 1.201 49 D CA -0.039 53.965 54.000 0.007 0.000 0.996 49 D CB 0.472 41.280 40.800 0.013 0.000 1.101 49 D HN 0.361 nan 8.370 nan 0.000 0.504 50 E N -0.148 120.053 120.200 0.002 0.000 2.214 50 E HA 0.353 4.703 4.350 -0.000 0.000 0.274 50 E C -0.568 176.036 176.600 0.008 0.000 0.977 50 E CA -0.897 55.502 56.400 -0.002 0.000 0.827 50 E CB 1.842 31.537 29.700 -0.009 0.000 1.130 50 E HN 0.119 nan 8.360 nan 0.000 0.394 51 L N 1.792 123.021 121.223 0.010 0.000 2.349 51 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 51 L C -0.622 176.249 176.870 0.002 0.000 1.115 51 L CA 0.519 55.373 54.840 0.024 0.000 0.820 51 L CB 1.069 43.154 42.059 0.044 0.000 1.135 51 L HN 0.417 nan 8.230 nan 0.000 0.445 52 T N 4.488 119.042 114.554 0.001 0.000 2.792 52 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 52 T C -0.730 173.952 174.700 -0.031 0.000 0.990 52 T CA -0.465 61.625 62.100 -0.017 0.000 0.960 52 T CB 1.444 70.303 68.868 -0.015 0.000 0.939 52 T HN 0.323 nan 8.240 nan 0.000 0.439 53 V N 4.724 124.608 119.914 -0.050 0.000 2.409 53 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 53 V C -0.219 175.833 176.094 -0.070 0.000 1.020 53 V CA -0.839 61.414 62.300 -0.078 0.000 0.848 53 V CB 1.263 33.014 31.823 -0.120 0.000 0.990 53 V HN 0.807 nan 8.190 nan 0.000 0.430 54 I N 5.207 125.736 120.570 -0.067 0.000 2.321 54 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 54 I C -0.461 175.623 176.117 -0.055 0.000 0.998 54 I CA -0.626 60.644 61.300 -0.051 0.000 1.227 54 I CB 1.723 39.700 38.000 -0.038 0.000 1.368 54 I HN 0.271 nan 8.210 nan 0.000 0.466 55 V N 6.245 126.133 119.914 -0.043 0.000 2.357 55 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 55 V C 0.067 176.153 176.094 -0.012 0.000 1.018 55 V CA -0.844 61.436 62.300 -0.033 0.000 0.841 55 V CB 1.332 33.137 31.823 -0.031 0.000 0.991 55 V HN 0.630 nan 8.190 nan 0.000 0.437 56 N N 4.435 123.134 118.700 -0.003 0.000 2.458 56 N HA 0.255 4.995 4.740 -0.000 0.000 0.270 56 N C -0.074 175.443 175.510 0.013 0.000 1.102 56 N CA -0.234 52.820 53.050 0.006 0.000 0.967 56 N CB 1.445 39.938 38.487 0.010 0.000 1.078 56 N HN 0.637 nan 8.380 nan 0.000 0.471 57 E N 1.419 121.624 120.200 0.009 0.000 2.302 57 E HA 0.235 4.585 4.350 -0.000 0.000 0.255 57 E C 0.765 177.370 176.600 0.008 0.000 1.099 57 E CA -0.620 55.786 56.400 0.010 0.000 0.929 57 E CB 1.112 30.815 29.700 0.005 0.000 1.203 57 E HN 0.269 nan 8.360 nan 0.000 0.459 58 K N 0.664 121.068 120.400 0.006 0.000 2.288 58 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 58 K C 1.069 177.668 176.600 -0.001 0.000 1.048 58 K CA 0.759 57.047 56.287 0.002 0.000 0.956 58 K CB 0.047 32.546 32.500 -0.002 0.000 0.746 58 K HN 0.361 nan 8.250 nan 0.000 0.461 59 D N -0.147 120.253 120.400 -0.001 0.000 2.149 59 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 59 D C 1.332 177.631 176.300 -0.001 0.000 0.972 59 D CA 1.563 55.562 54.000 -0.002 0.000 0.835 59 D CB 0.273 41.072 40.800 -0.002 0.000 0.966 59 D HN 0.424 nan 8.370 nan 0.000 0.476 60 G N 0.131 108.932 108.800 0.000 0.000 2.205 60 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.180 60 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.180 60 G C 0.621 175.521 174.900 0.000 0.000 1.004 60 G CA 0.405 45.505 45.100 0.001 0.000 0.670 60 G HN 0.470 nan 8.290 nan 0.000 0.496 61 T N -1.358 113.196 114.554 -0.000 0.000 2.810 61 T HA 0.729 5.079 4.350 -0.000 0.000 0.277 61 T C -0.118 174.581 174.700 -0.002 0.000 0.973 61 T CA -0.232 61.867 62.100 -0.002 0.000 0.949 61 T CB 2.010 70.876 68.868 -0.002 0.000 1.075 61 T HN 0.328 nan 8.240 nan 0.000 0.537 62 Q N -0.266 119.531 119.800 -0.004 0.000 2.372 62 Q HA 0.538 4.878 4.340 -0.000 0.000 0.273 62 Q C -1.240 174.755 176.000 -0.009 0.000 1.078 62 Q CA -0.873 54.925 55.803 -0.007 0.000 0.806 62 Q CB 2.671 31.404 28.738 -0.009 0.000 1.332 62 Q HN 0.760 nan 8.270 nan 0.000 0.435 63 T N 1.221 115.768 114.554 -0.012 0.000 2.841 63 T HA 0.382 4.732 4.350 -0.000 0.000 0.283 63 T C -0.802 173.885 174.700 -0.021 0.000 1.000 63 T CA -0.791 61.301 62.100 -0.014 0.000 0.977 63 T CB 1.531 70.392 68.868 -0.012 0.000 0.979 63 T HN 0.378 nan 8.240 nan 0.000 0.446 64 E N 1.412 121.600 120.200 -0.021 0.000 2.191 64 E HA 0.613 4.962 4.350 -0.000 0.000 0.274 64 E C -1.043 175.540 176.600 -0.027 0.000 0.948 64 E CA -0.847 55.538 56.400 -0.025 0.000 0.802 64 E CB 2.017 31.705 29.700 -0.020 0.000 1.137 64 E HN 0.259 nan 8.360 nan 0.000 0.397 65 V N 3.205 123.098 119.914 -0.035 0.000 2.531 65 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 65 V C -0.477 175.597 176.094 -0.034 0.000 1.034 65 V CA -0.847 61.431 62.300 -0.036 0.000 0.865 65 V CB 1.714 33.508 31.823 -0.048 0.000 0.995 65 V HN 0.567 nan 8.190 nan 0.000 0.424 66 K N 2.971 123.355 120.400 -0.028 0.000 2.397 66 K HA 0.848 5.167 4.320 -0.000 0.000 0.253 66 K C -0.626 175.958 176.600 -0.026 0.000 0.932 66 K CA -0.436 55.836 56.287 -0.024 0.000 0.795 66 K CB 2.325 34.814 32.500 -0.018 0.000 1.159 66 K HN 0.927 nan 8.250 nan 0.000 0.424 67 S N 2.109 117.793 115.700 -0.027 0.000 2.643 67 S HA 0.575 5.045 4.470 -0.000 0.000 0.270 67 S C -1.259 173.319 174.600 -0.037 0.000 1.166 67 S CA -1.188 56.992 58.200 -0.033 0.000 0.815 67 S CB 1.821 64.997 63.200 -0.040 0.000 1.139 67 S HN 0.581 nan 8.310 nan 0.000 0.472 68 R N 0.832 121.304 120.500 -0.047 0.000 2.514 68 R HA 0.582 4.922 4.340 -0.000 0.000 0.296 68 R C -2.971 173.280 176.300 -0.083 0.000 1.012 68 R CA -1.478 54.585 56.100 -0.062 0.000 0.897 68 R CB 1.792 32.061 30.300 -0.051 0.000 1.184 68 R HN 0.523 nan 8.270 nan 0.000 0.440 69 P HA 0.102 nan 4.420 nan 0.000 0.272 69 P C 0.165 177.386 177.300 -0.131 0.000 1.230 69 P CA -0.530 62.485 63.100 -0.142 0.000 0.788 69 P CB 0.986 32.553 31.700 -0.222 0.000 0.949 70 K N 0.815 121.145 120.400 -0.117 0.000 2.025 70 K HA 0.064 4.384 4.320 -0.000 0.000 0.207 70 K C 0.201 176.733 176.600 -0.113 0.000 1.049 70 K CA 1.160 57.389 56.287 -0.098 0.000 0.933 70 K CB -0.204 32.249 32.500 -0.079 0.000 0.714 70 K HN 0.249 nan 8.250 nan 0.000 0.438 71 V N 0.239 120.068 119.914 -0.142 0.000 3.048 71 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 71 V C -1.875 174.093 176.094 -0.211 0.000 1.214 71 V CA -0.919 61.290 62.300 -0.151 0.000 0.984 71 V CB 1.900 33.658 31.823 -0.108 0.000 1.054 71 V HN 0.133 nan 8.190 nan 0.000 0.430 72 I N 5.057 125.488 120.570 -0.232 0.000 2.439 72 I HA 0.645 4.815 4.170 -0.000 0.000 0.283 72 I C -0.273 175.751 176.117 -0.155 0.000 1.023 72 I CA -0.106 61.020 61.300 -0.290 0.000 1.100 72 I CB 1.919 39.603 38.000 -0.526 0.000 1.238 72 I HN 0.714 nan 8.210 nan 0.000 0.445 73 T N 3.606 118.101 114.554 -0.099 0.000 2.787 73 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 73 T C 0.037 174.738 174.700 0.003 0.000 1.221 73 T CA -0.599 61.476 62.100 -0.042 0.000 1.006 73 T CB 1.757 70.594 68.868 -0.052 0.000 1.328 73 T HN 0.769 nan 8.240 nan 0.000 0.509 74 K N 0.539 120.947 120.400 0.013 0.000 2.358 74 K HA 0.309 4.629 4.320 -0.000 0.000 0.200 74 K C -0.111 176.496 176.600 0.012 0.000 1.030 74 K CA -0.352 55.955 56.287 0.032 0.000 1.097 74 K CB 0.431 32.954 32.500 0.039 0.000 0.862 74 K HN 0.295 nan 8.250 nan 0.000 0.534 75 D N 2.924 123.315 120.400 -0.014 0.000 2.347 75 D HA 0.128 4.768 4.640 -0.000 0.000 0.235 75 D C -1.494 174.761 176.300 -0.076 0.000 1.149 75 D CA -2.541 51.433 54.000 -0.043 0.000 0.850 75 D CB 1.792 42.558 40.800 -0.057 0.000 1.061 75 D HN -0.007 nan 8.370 nan 0.000 0.487 76 P HA -0.112 nan 4.420 nan 0.000 0.221 76 P C 1.086 178.168 177.300 -0.363 0.000 1.150 76 P CA 0.653 63.685 63.100 -0.112 0.000 0.800 76 P CB 0.524 32.231 31.700 0.012 0.000 0.787 77 E N 0.024 119.888 120.200 -0.560 0.000 2.106 77 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 77 E C 2.004 178.386 176.600 -0.363 0.000 0.984 77 E CA 0.740 56.664 56.400 -0.792 0.000 0.806 77 E CB -0.340 28.996 29.700 -0.606 0.000 0.750 77 E HN 0.200 nan 8.360 nan 0.000 0.458 78 I N 0.367 120.805 120.570 -0.220 0.000 2.333 78 I HA -0.134 4.036 4.170 -0.000 0.000 0.246 78 I C 2.452 178.505 176.117 -0.106 0.000 1.106 78 I CA 0.853 62.074 61.300 -0.131 0.000 1.411 78 I CB -0.146 37.796 38.000 -0.097 0.000 1.082 78 I HN 0.119 nan 8.210 nan 0.000 0.420 79 A N 0.763 123.522 122.820 -0.101 0.000 1.930 79 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 79 A C 2.182 179.741 177.584 -0.042 0.000 1.176 79 A CA 1.110 53.109 52.037 -0.063 0.000 0.632 79 A CB -0.278 18.698 19.000 -0.041 0.000 0.819 79 A HN 0.279 nan 8.150 nan 0.000 0.445 80 I N -0.153 120.390 120.570 -0.044 0.000 2.867 80 I HA 0.029 4.199 4.170 -0.000 0.000 0.265 80 I C 0.471 176.603 176.117 0.025 0.000 1.162 80 I CA 0.518 61.826 61.300 0.013 0.000 1.471 80 I CB -1.114 36.932 38.000 0.076 0.000 1.123 80 I HN 0.022 nan 8.210 nan 0.000 0.440 81 S N 1.533 117.228 115.700 -0.007 0.000 2.509 81 S HA 0.312 4.782 4.470 -0.000 0.000 0.287 81 S C 1.283 175.892 174.600 0.016 0.000 1.248 81 S CA 0.743 58.957 58.200 0.024 0.000 1.089 81 S CB 0.248 63.447 63.200 -0.002 0.000 0.900 81 S HN 0.673 nan 8.310 nan 0.000 0.496 82 G N 2.171 110.990 108.800 0.030 0.000 2.176 82 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.253 82 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.253 82 G C 0.181 175.090 174.900 0.015 0.000 0.979 82 G CA -0.180 44.932 45.100 0.019 0.000 0.641 82 G HN 1.157 nan 8.290 nan 0.000 0.530 83 A N 0.087 122.918 122.820 0.018 0.000 2.401 83 A HA 0.581 4.901 4.320 -0.000 0.000 0.259 83 A C 1.103 178.699 177.584 0.019 0.000 1.103 83 A CA 0.665 52.711 52.037 0.014 0.000 0.789 83 A CB 0.385 19.394 19.000 0.014 0.000 1.035 83 A HN 0.187 nan 8.150 nan 0.000 0.491 84 D N 0.500 120.909 120.400 0.015 0.000 2.240 84 D HA 0.114 4.754 4.640 -0.000 0.000 0.206 84 D C 0.011 176.324 176.300 0.022 0.000 0.963 84 D CA 1.248 55.259 54.000 0.018 0.000 0.863 84 D CB 0.385 41.194 40.800 0.016 0.000 0.973 84 D HN 0.263 nan 8.370 nan 0.000 0.501 85 V N 1.136 121.063 119.914 0.021 0.000 2.760 85 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 85 V C -0.370 175.736 176.094 0.020 0.000 1.077 85 V CA -0.878 61.437 62.300 0.026 0.000 0.910 85 V CB 2.910 34.751 31.823 0.030 0.000 1.008 85 V HN -0.277 nan 8.190 nan 0.000 0.424 86 V N 5.522 125.451 119.914 0.025 0.000 2.443 86 V HA 0.573 4.693 4.120 -0.000 0.000 0.293 86 V C -0.557 175.539 176.094 0.003 0.000 1.021 86 V CA -0.307 62.000 62.300 0.012 0.000 0.848 86 V CB 1.705 33.544 31.823 0.027 0.000 0.998 86 V HN 0.732 nan 8.190 nan 0.000 0.424 87 I N 5.738 126.291 120.570 -0.029 0.000 2.436 87 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 87 I C -1.070 174.987 176.117 -0.100 0.000 1.010 87 I CA -0.669 60.605 61.300 -0.043 0.000 1.098 87 I CB 1.964 39.948 38.000 -0.026 0.000 1.266 87 I HN 0.349 nan 8.210 nan 0.000 0.434 88 L N 5.442 126.594 121.223 -0.119 0.000 2.265 88 L HA 0.428 4.768 4.340 -0.000 0.000 0.289 88 L C 0.417 177.233 176.870 -0.091 0.000 1.033 88 L CA 0.106 54.839 54.840 -0.178 0.000 0.814 88 L CB 1.458 43.372 42.059 -0.242 0.000 1.203 88 L HN 0.521 nan 8.230 nan 0.000 0.423 89 T N 4.505 119.016 114.554 -0.071 0.000 3.226 89 T HA 0.673 5.023 4.350 -0.000 0.000 0.378 89 T C -0.797 173.909 174.700 0.010 0.000 1.380 89 T CA -0.312 61.786 62.100 -0.002 0.000 1.396 89 T CB -0.255 68.631 68.868 0.029 0.000 1.044 89 T HN 0.372 nan 8.240 nan 0.000 0.586 90 V N 1.695 121.623 119.914 0.024 0.000 3.232 90 V HA 0.792 4.912 4.120 -0.000 0.000 0.303 90 V C -2.842 173.175 176.094 -0.129 0.000 1.311 90 V CA -2.637 59.635 62.300 -0.047 0.000 1.061 90 V CB 0.792 32.572 31.823 -0.071 0.000 1.085 90 V HN 0.348 nan 8.190 nan 0.000 0.447 91 P HA 0.341 nan 4.420 nan 0.000 0.267 91 P C 0.801 177.768 177.300 -0.555 0.000 1.200 91 P CA 0.539 63.451 63.100 -0.314 0.000 0.772 91 P CB 0.830 32.325 31.700 -0.342 0.000 0.855 92 A N 2.648 125.241 122.820 -0.378 0.000 2.019 92 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 92 A C 1.679 179.069 177.584 -0.324 0.000 1.164 92 A CA 1.403 53.158 52.037 -0.471 0.000 0.644 92 A CB -1.502 17.461 19.000 -0.062 0.000 0.805 92 A HN 0.718 nan 8.150 nan 0.000 0.449 93 F N -1.365 118.517 119.950 -0.114 0.000 2.546 93 F HA 0.308 4.835 4.527 -0.000 0.000 0.298 93 F C 1.735 177.536 175.800 0.002 0.000 1.120 93 F CA 0.584 58.572 58.000 -0.020 0.000 1.456 93 F CB -0.372 38.627 39.000 -0.002 0.000 1.088 93 F HN 0.132 nan 8.300 nan 0.000 0.572 94 A N -0.607 121.927 122.820 -0.477 0.000 2.308 94 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 94 A C 1.588 179.238 177.584 0.110 0.000 1.216 94 A CA 0.037 51.951 52.037 -0.205 0.000 0.864 94 A CB -1.300 17.497 19.000 -0.338 0.000 0.902 94 A HN 0.620 nan 8.150 nan 0.000 0.499 95 H N -0.637 118.483 119.070 0.084 0.000 2.389 95 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 95 H C 2.067 177.465 175.328 0.117 0.000 1.081 95 H CA 1.221 57.321 56.048 0.087 0.000 1.345 95 H CB 0.236 30.080 29.762 0.136 0.000 1.393 95 H HN 0.652 nan 8.280 nan 0.000 0.520 96 E N 0.672 121.066 120.200 0.323 0.000 2.097 96 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 96 E C 2.510 179.235 176.600 0.208 0.000 1.000 96 E CA 1.037 57.620 56.400 0.304 0.000 0.804 96 E CB -0.192 29.657 29.700 0.248 0.000 0.740 96 E HN 0.532 nan 8.360 nan 0.000 0.454 97 G N -0.603 108.259 108.800 0.104 0.000 2.422 97 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.218 97 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.218 97 G C 1.058 175.899 174.900 -0.098 0.000 1.146 97 G CA 0.900 45.980 45.100 -0.033 0.000 0.769 97 G HN 0.290 nan 8.290 nan 0.000 0.547 98 Y N -0.440 119.861 120.300 0.002 0.000 2.263 98 Y HA 0.138 4.688 4.550 -0.000 0.000 0.292 98 Y C 2.458 178.328 175.900 -0.051 0.000 1.130 98 Y CA 0.473 58.533 58.100 -0.067 0.000 1.179 98 Y CB -0.322 38.035 38.460 -0.171 0.000 0.998 98 Y HN 0.129 nan 8.280 nan 0.000 0.532 99 F N 0.339 120.390 119.950 0.169 0.000 2.134 99 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 99 F C 2.323 178.158 175.800 0.060 0.000 1.097 99 F CA 1.374 59.418 58.000 0.073 0.000 1.264 99 F CB -0.980 38.026 39.000 0.010 0.000 1.001 99 F HN 0.091 nan 8.300 nan 0.000 0.479 100 Q N -0.498 119.447 119.800 0.242 0.000 2.119 100 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 100 Q C 2.456 178.530 176.000 0.123 0.000 0.972 100 Q CA 1.400 57.291 55.803 0.146 0.000 0.847 100 Q CB -0.396 28.409 28.738 0.112 0.000 0.903 100 Q HN 0.409 nan 8.270 nan 0.000 0.433 101 A N 1.222 124.116 122.820 0.123 0.000 1.968 101 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 101 A C 2.057 179.765 177.584 0.206 0.000 1.169 101 A CA 1.332 53.451 52.037 0.136 0.000 0.638 101 A CB -0.487 18.566 19.000 0.088 0.000 0.812 101 A HN 0.525 nan 8.150 nan 0.000 0.446 102 M N -1.910 117.811 119.600 0.203 0.000 2.506 102 M HA 0.333 4.813 4.480 -0.000 0.000 0.260 102 M C 1.936 178.343 176.300 0.179 0.000 1.104 102 M CA 1.086 56.522 55.300 0.225 0.000 1.112 102 M CB -0.319 32.396 32.600 0.192 0.000 1.401 102 M HN 0.168 nan 8.290 nan 0.000 0.473 103 A N 2.227 125.117 122.820 0.116 0.000 1.903 103 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 103 A C -0.200 177.348 177.584 -0.059 0.000 1.191 103 A CA 1.782 53.842 52.037 0.038 0.000 0.638 103 A CB -2.112 16.902 19.000 0.025 0.000 0.823 103 A HN 0.571 nan 8.150 nan 0.000 0.451 104 P HA 0.068 nan 4.420 nan 0.000 0.245 104 P C -0.040 176.935 177.300 -0.542 0.000 1.212 104 P CA 0.758 63.590 63.100 -0.447 0.000 0.774 104 P CB -0.053 31.229 31.700 -0.698 0.000 0.999 105 Y N -2.384 117.934 120.300 0.030 0.000 2.432 105 Y HA 0.217 4.767 4.550 -0.000 0.000 0.252 105 Y C 1.046 176.961 175.900 0.025 0.000 1.097 105 Y CA -0.576 57.540 58.100 0.026 0.000 1.250 105 Y CB 0.053 38.529 38.460 0.027 0.000 1.245 105 Y HN -0.282 nan 8.280 nan 0.000 0.522 106 V N 3.746 123.743 119.914 0.138 0.000 2.555 106 V HA 0.160 4.279 4.120 -0.000 0.000 0.286 106 V C 0.030 176.160 176.094 0.060 0.000 1.044 106 V CA -0.490 61.869 62.300 0.098 0.000 1.026 106 V CB 0.871 32.748 31.823 0.090 0.000 0.981 106 V HN 0.451 nan 8.190 nan 0.000 0.480 107 Q N 3.647 123.479 119.800 0.053 0.000 2.260 107 Q HA 0.297 4.637 4.340 -0.000 0.000 0.238 107 Q C 0.135 176.149 176.000 0.023 0.000 0.948 107 Q CA -0.575 55.249 55.803 0.035 0.000 0.895 107 Q CB 0.995 29.753 28.738 0.033 0.000 1.218 107 Q HN 0.657 nan 8.270 nan 0.000 0.470 108 D N 1.098 121.506 120.400 0.014 0.000 2.149 108 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 108 D C 1.423 177.726 176.300 0.006 0.000 0.990 108 D CA 2.009 56.012 54.000 0.006 0.000 0.839 108 D CB -0.042 40.759 40.800 0.002 0.000 0.948 108 D HN 0.680 nan 8.370 nan 0.000 0.460 109 S N -0.829 114.877 115.700 0.009 0.000 2.660 109 S HA 0.464 4.934 4.470 -0.000 0.000 0.227 109 S C 0.616 175.223 174.600 0.012 0.000 0.948 109 S CA -0.439 57.766 58.200 0.008 0.000 0.948 109 S CB 0.041 63.245 63.200 0.008 0.000 0.779 109 S HN 0.195 nan 8.310 nan 0.000 0.487 110 A N 1.330 124.160 122.820 0.017 0.000 2.371 110 A HA 0.669 4.989 4.320 -0.000 0.000 0.257 110 A C -0.377 177.220 177.584 0.023 0.000 1.089 110 A CA -0.603 51.449 52.037 0.024 0.000 0.794 110 A CB 0.313 19.334 19.000 0.035 0.000 1.029 110 A HN 0.654 nan 8.150 nan 0.000 0.488 111 L N 2.943 124.183 121.223 0.028 0.000 2.298 111 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 111 L C -0.871 176.028 176.870 0.048 0.000 1.013 111 L CA -0.078 54.780 54.840 0.030 0.000 0.824 111 L CB 0.747 42.821 42.059 0.026 0.000 1.221 111 L HN 0.554 nan 8.230 nan 0.000 0.418 112 I N 5.932 126.542 120.570 0.066 0.000 2.336 112 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 112 I C -0.712 175.487 176.117 0.136 0.000 0.991 112 I CA -0.767 60.601 61.300 0.114 0.000 1.227 112 I CB 1.614 39.711 38.000 0.162 0.000 1.366 112 I HN 0.274 nan 8.210 nan 0.000 0.466 113 V N 4.616 124.597 119.914 0.112 0.000 2.604 113 V HA 0.638 4.758 4.120 -0.000 0.000 0.305 113 V C 0.377 176.450 176.094 -0.035 0.000 1.043 113 V CA -0.637 61.697 62.300 0.057 0.000 0.888 113 V CB 1.826 33.688 31.823 0.064 0.000 0.995 113 V HN 0.882 nan 8.190 nan 0.000 0.429 114 G N 3.147 111.786 108.800 -0.269 0.000 2.384 114 G HA2 0.610 4.570 3.960 -0.000 0.000 0.316 114 G HA3 0.610 4.570 3.960 -0.000 0.000 0.316 114 G C -1.187 173.559 174.900 -0.257 0.000 1.160 114 G CA -0.323 44.450 45.100 -0.544 0.000 0.936 114 G HN 0.606 nan 8.290 nan 0.000 0.455 115 L N 5.441 126.558 121.223 -0.176 0.000 2.470 115 L HA 0.462 4.802 4.340 -0.000 0.000 0.253 115 L C -2.318 174.496 176.870 -0.094 0.000 1.163 115 L CA -1.690 53.054 54.840 -0.160 0.000 0.932 115 L CB 2.000 43.913 42.059 -0.242 0.000 1.213 115 L HN 0.323 nan 8.230 nan 0.000 0.485 116 P HA 0.394 nan 4.420 nan 0.000 0.285 116 P C -0.011 177.234 177.300 -0.091 0.000 1.269 116 P CA -0.436 62.622 63.100 -0.069 0.000 0.844 116 P CB 1.899 33.579 31.700 -0.033 0.000 1.094 117 S N -0.471 115.109 115.700 -0.200 0.000 2.377 117 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 117 S C 0.523 175.145 174.600 0.038 0.000 1.030 117 S CA 0.411 58.403 58.200 -0.347 0.000 0.970 117 S CB -0.536 62.303 63.200 -0.603 0.000 0.830 117 S HN 0.578 nan 8.310 nan 0.000 0.473 118 Q N -0.936 118.884 119.800 0.033 0.000 0.567 118 Q HA -0.218 4.122 4.340 -0.000 0.000 0.319 118 Q C -0.520 175.557 176.000 0.128 0.000 1.079 118 Q CA 0.494 56.351 55.803 0.089 0.000 0.350 118 Q CB -1.007 27.810 28.738 0.131 0.000 5.449 118 Q HN 0.555 nan 8.270 nan 0.000 0.341 119 A N 0.080 122.991 122.820 0.151 0.000 2.290 119 A HA 0.594 4.914 4.320 -0.000 0.000 0.310 119 A C 0.943 178.662 177.584 0.224 0.000 1.202 119 A CA 0.767 52.900 52.037 0.159 0.000 0.837 119 A CB 0.685 19.774 19.000 0.149 0.000 1.139 119 A HN 1.640 nan 8.150 nan 0.000 0.509 120 G N 1.022 109.936 108.800 0.190 0.000 2.141 120 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.231 120 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.231 120 G C 0.690 175.691 174.900 0.168 0.000 0.984 120 G CA 0.574 45.810 45.100 0.227 0.000 0.660 120 G HN 1.064 nan 8.290 nan 0.000 0.525 121 F N 1.160 121.112 119.950 0.002 0.000 2.095 121 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 121 F C 2.428 178.157 175.800 -0.118 0.000 1.104 121 F CA 2.631 60.642 58.000 0.018 0.000 1.232 121 F CB 0.156 39.163 39.000 0.013 0.000 0.987 121 F HN 0.299 nan 8.300 nan 0.000 0.475 122 E N -0.261 119.838 120.200 -0.169 0.000 2.107 122 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 122 E C 1.916 178.299 176.600 -0.363 0.000 0.982 122 E CA 1.356 57.543 56.400 -0.356 0.000 0.809 122 E CB -0.480 28.933 29.700 -0.478 0.000 0.756 122 E HN 0.369 nan 8.360 nan 0.000 0.459 123 F N 1.065 120.915 119.950 -0.167 0.000 2.134 123 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 123 F C 2.461 177.967 175.800 -0.491 0.000 1.097 123 F CA 1.191 59.056 58.000 -0.225 0.000 1.264 123 F CB -0.879 38.129 39.000 0.014 0.000 1.001 123 F HN 0.076 nan 8.300 nan 0.000 0.479 124 Q N -0.508 119.086 119.800 -0.343 0.000 2.079 124 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 124 Q C 2.513 178.113 176.000 -0.666 0.000 0.974 124 Q CA 1.853 57.345 55.803 -0.519 0.000 0.840 124 Q CB -0.492 28.143 28.738 -0.171 0.000 0.898 124 Q HN 0.488 nan 8.270 nan 0.000 0.430 125 C N 0.536 119.315 119.300 -0.867 0.000 2.429 125 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 125 C C 2.671 177.330 174.990 -0.551 0.000 1.262 125 C CA 0.926 59.306 59.018 -1.062 0.000 1.733 125 C CB -0.809 26.364 27.740 -0.945 0.000 2.010 125 C HN 0.521 nan 8.230 nan 0.000 0.483 126 R N 0.290 120.573 120.500 -0.360 0.000 2.081 126 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 126 R C 1.925 178.167 176.300 -0.096 0.000 1.131 126 R CA 2.138 58.135 56.100 -0.172 0.000 0.960 126 R CB -0.511 29.738 30.300 -0.085 0.000 0.856 126 R HN 0.669 nan 8.270 nan 0.000 0.436 127 D N 0.261 120.574 120.400 -0.144 0.000 2.117 127 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 127 D C 1.657 177.903 176.300 -0.089 0.000 0.982 127 D CA 1.103 55.043 54.000 -0.100 0.000 0.828 127 D CB 0.143 40.824 40.800 -0.200 0.000 0.967 127 D HN 0.148 nan 8.370 nan 0.000 0.464 128 I N -0.242 120.235 120.570 -0.154 0.000 2.480 128 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 128 I C 2.034 178.106 176.117 -0.075 0.000 1.124 128 I CA 0.452 61.697 61.300 -0.090 0.000 1.444 128 I CB 0.018 37.971 38.000 -0.079 0.000 1.098 128 I HN 0.088 nan 8.210 nan 0.000 0.428 129 L N 0.091 121.240 121.223 -0.123 0.000 2.270 129 L HA 0.164 4.504 4.340 -0.000 0.000 0.210 129 L C 1.622 178.459 176.870 -0.055 0.000 1.104 129 L CA 0.648 55.440 54.840 -0.079 0.000 0.804 129 L CB -0.798 41.200 42.059 -0.101 0.000 0.937 129 L HN 0.499 nan 8.230 nan 0.000 0.450 130 G N 0.669 109.437 108.800 -0.052 0.000 2.531 130 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.274 130 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.274 130 G C 0.452 175.339 174.900 -0.022 0.000 1.159 130 G CA 0.280 45.365 45.100 -0.024 0.000 0.969 130 G HN 0.204 nan 8.290 nan 0.000 0.554 131 D N 0.514 120.905 120.400 -0.015 0.000 2.178 131 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 131 D C 2.249 178.535 176.300 -0.023 0.000 0.980 131 D CA 1.604 55.596 54.000 -0.015 0.000 0.842 131 D CB -0.132 40.661 40.800 -0.012 0.000 0.948 131 D HN 0.389 nan 8.370 nan 0.000 0.472 132 K N 1.391 121.775 120.400 -0.027 0.000 2.211 132 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 132 K C 1.692 178.269 176.600 -0.038 0.000 1.047 132 K CA 1.191 57.462 56.287 -0.028 0.000 0.935 132 K CB -0.331 32.154 32.500 -0.024 0.000 0.728 132 K HN 0.002 nan 8.250 nan 0.000 0.452 133 A N -0.110 122.677 122.820 -0.055 0.000 2.172 133 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 133 A C 2.075 179.615 177.584 -0.074 0.000 1.154 133 A CA 1.435 53.424 52.037 -0.080 0.000 0.701 133 A CB -0.579 18.353 19.000 -0.114 0.000 0.789 133 A HN 0.392 nan 8.150 nan 0.000 0.465 134 A N -1.135 121.653 122.820 -0.053 0.000 2.178 134 A HA 0.528 4.848 4.320 -0.000 0.000 0.211 134 A C 2.066 179.626 177.584 -0.040 0.000 1.157 134 A CA 1.142 53.151 52.037 -0.048 0.000 0.780 134 A CB -0.325 18.656 19.000 -0.033 0.000 0.828 134 A HN 0.762 nan 8.150 nan 0.000 0.476 135 A N -0.106 122.693 122.820 -0.034 0.000 1.942 135 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 135 A C 1.330 178.899 177.584 -0.026 0.000 1.214 135 A CA 0.889 52.910 52.037 -0.025 0.000 0.686 135 A CB -0.943 18.047 19.000 -0.017 0.000 0.871 135 A HN 0.878 nan 8.150 nan 0.000 0.460 136 V N -2.248 117.650 119.914 -0.028 0.000 3.489 136 V HA 0.610 4.730 4.120 -0.000 0.000 0.297 136 V C 0.158 176.230 176.094 -0.036 0.000 1.071 136 V CA -0.500 61.787 62.300 -0.022 0.000 1.074 136 V CB 0.996 32.813 31.823 -0.010 0.000 1.188 136 V HN 0.184 nan 8.190 nan 0.000 0.458 137 S N 1.101 116.785 115.700 -0.027 0.000 2.578 137 S HA 0.775 5.245 4.470 -0.000 0.000 0.301 137 S C -0.511 174.071 174.600 -0.029 0.000 1.091 137 S CA -0.665 57.510 58.200 -0.041 0.000 1.032 137 S CB 1.356 64.535 63.200 -0.035 0.000 1.064 137 S HN 0.731 nan 8.310 nan 0.000 0.508 138 M N 2.778 122.345 119.600 -0.055 0.000 2.190 138 M HA 0.474 4.954 4.480 -0.000 0.000 0.312 138 M C -0.999 175.273 176.300 -0.046 0.000 0.990 138 M CA -0.033 55.257 55.300 -0.016 0.000 0.927 138 M CB 1.806 34.377 32.600 -0.048 0.000 1.571 138 M HN 0.486 nan 8.290 nan 0.000 0.427 139 M N 2.239 121.826 119.600 -0.022 0.000 2.253 139 M HA 0.537 5.017 4.480 -0.000 0.000 0.314 139 M C -1.360 174.835 176.300 -0.176 0.000 1.019 139 M CA -0.120 55.109 55.300 -0.118 0.000 0.932 139 M CB 1.755 34.297 32.600 -0.096 0.000 1.606 139 M HN 0.613 nan 8.290 nan 0.000 0.430 140 S N 4.278 119.810 115.700 -0.280 0.000 2.659 140 S HA 0.589 5.059 4.470 -0.000 0.000 0.312 140 S C -1.113 173.269 174.600 -0.365 0.000 1.114 140 S CA -0.502 57.516 58.200 -0.304 0.000 1.063 140 S CB 0.795 63.853 63.200 -0.236 0.000 0.996 140 S HN 0.559 nan 8.310 nan 0.000 0.478 141 F N 2.403 122.180 119.950 -0.289 0.000 2.377 141 F HA 0.281 4.808 4.527 -0.000 0.000 0.328 141 F C 1.940 177.611 175.800 -0.216 0.000 1.094 141 F CA -0.689 57.150 58.000 -0.269 0.000 1.093 141 F CB 0.969 39.778 39.000 -0.318 0.000 1.214 141 F HN 0.715 nan 8.300 nan 0.000 0.518 142 E N -0.639 119.562 120.200 0.001 0.000 2.112 142 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 142 E C 0.522 177.097 176.600 -0.043 0.000 0.979 142 E CA 1.020 57.387 56.400 -0.056 0.000 0.814 142 E CB 0.234 29.885 29.700 -0.081 0.000 0.762 142 E HN 0.541 nan 8.360 nan 0.000 0.460 143 T N -0.963 113.577 114.554 -0.023 0.000 2.661 143 T HA 0.332 4.682 4.350 -0.000 0.000 0.305 143 T C -1.920 172.733 174.700 -0.078 0.000 1.441 143 T CA -0.829 61.251 62.100 -0.034 0.000 0.999 143 T CB 0.967 69.825 68.868 -0.016 0.000 1.650 143 T HN 0.115 nan 8.240 nan 0.000 0.489 144 L N 2.999 124.180 121.223 -0.070 0.000 2.380 144 L HA 0.431 4.770 4.340 -0.000 0.000 0.273 144 L C -1.586 175.152 176.870 -0.221 0.000 1.138 144 L CA -1.223 53.540 54.840 -0.129 0.000 0.832 144 L CB 1.028 43.082 42.059 -0.008 0.000 1.124 144 L HN 0.486 nan 8.230 nan 0.000 0.454 145 P HA -0.068 nan 4.420 nan 0.000 0.220 145 P C -0.956 175.995 177.300 -0.582 0.000 1.148 145 P CA 1.103 63.770 63.100 -0.722 0.000 0.803 145 P CB 0.075 30.965 31.700 -1.350 0.000 0.782 146 W N -1.278 120.060 121.300 0.063 0.000 2.902 146 W HA 0.685 5.345 4.660 -0.000 0.000 0.346 146 W C -0.719 175.829 176.519 0.049 0.000 1.139 146 W CA -1.408 55.970 57.345 0.055 0.000 1.139 146 W CB 1.028 30.518 29.460 0.049 0.000 1.439 146 W HN -0.302 nan 8.180 nan 0.000 0.558 147 A N 2.159 125.152 122.820 0.288 0.000 2.249 147 A HA 0.745 5.065 4.320 -0.000 0.000 0.314 147 A C -0.367 177.311 177.584 0.157 0.000 1.290 147 A CA -0.269 51.880 52.037 0.188 0.000 0.893 147 A CB -0.056 19.027 19.000 0.139 0.000 1.165 147 A HN 0.716 nan 8.150 nan 0.000 0.530 148 C N 1.360 120.734 119.300 0.124 0.000 2.994 148 C HA 0.954 5.414 4.460 -0.000 0.000 0.305 148 C C -0.650 174.352 174.990 0.020 0.000 1.251 148 C CA -0.980 58.072 59.018 0.057 0.000 1.478 148 C CB 1.283 29.045 27.740 0.036 0.000 1.922 148 C HN 1.061 nan 8.230 nan 0.000 0.472 149 R N 1.475 121.962 120.500 -0.020 0.000 2.584 149 R HA 0.658 4.998 4.340 -0.000 0.000 0.276 149 R C -1.390 174.860 176.300 -0.082 0.000 1.046 149 R CA -0.703 55.372 56.100 -0.042 0.000 0.906 149 R CB 1.363 31.649 30.300 -0.024 0.000 1.215 149 R HN 0.910 nan 8.270 nan 0.000 0.449 150 I N 4.784 125.279 120.570 -0.125 0.000 2.618 150 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 150 I C 1.027 177.078 176.117 -0.109 0.000 1.146 150 I CA 0.123 61.314 61.300 -0.181 0.000 1.425 150 I CB 0.879 38.708 38.000 -0.286 0.000 1.383 150 I HN 0.546 nan 8.210 nan 0.000 0.562 151 K N 4.254 124.596 120.400 -0.096 0.000 2.287 151 K HA 0.194 4.514 4.320 -0.000 0.000 0.199 151 K C 0.200 176.775 176.600 -0.042 0.000 1.061 151 K CA 0.633 56.886 56.287 -0.056 0.000 0.976 151 K CB 0.340 32.814 32.500 -0.044 0.000 0.898 151 K HN 0.607 nan 8.250 nan 0.000 0.492 152 E N 0.151 120.320 120.200 -0.051 0.000 2.287 152 E HA 0.116 4.466 4.350 -0.000 0.000 0.274 152 E C -1.527 175.058 176.600 -0.024 0.000 0.896 152 E CA -0.518 55.873 56.400 -0.014 0.000 0.788 152 E CB 1.041 30.738 29.700 -0.006 0.000 1.244 152 E HN -0.051 nan 8.360 nan 0.000 0.408 153 F N 4.495 124.368 119.950 -0.128 0.000 2.590 153 F HA 0.242 4.769 4.527 -0.000 0.000 0.389 153 F C 1.354 177.069 175.800 -0.141 0.000 1.049 153 F CA 2.062 59.960 58.000 -0.169 0.000 1.199 153 F CB 0.419 39.335 39.000 -0.139 0.000 1.058 153 F HN 0.781 nan 8.300 nan 0.000 0.556 154 G N 5.117 113.396 108.800 -0.867 0.000 2.179 154 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 154 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 154 G C 0.988 175.766 174.900 -0.204 0.000 0.977 154 G CA 0.614 45.164 45.100 -0.916 0.000 0.641 154 G HN 0.714 nan 8.290 nan 0.000 0.533 155 R N -1.077 119.362 120.500 -0.102 0.000 2.551 155 R HA 0.320 4.659 4.340 -0.000 0.000 0.202 155 R C 0.676 176.978 176.300 0.002 0.000 0.861 155 R CA 0.418 56.512 56.100 -0.010 0.000 1.018 155 R CB 0.902 31.199 30.300 -0.005 0.000 1.435 155 R HN 0.225 nan 8.270 nan 0.000 0.659 156 K N 1.114 121.502 120.400 -0.019 0.000 2.525 156 K HA 0.432 4.752 4.320 -0.000 0.000 0.254 156 K C -2.009 174.556 176.600 -0.057 0.000 0.934 156 K CA -0.482 55.790 56.287 -0.026 0.000 0.802 156 K CB 2.902 35.385 32.500 -0.028 0.000 1.295 156 K HN -0.138 nan 8.250 nan 0.000 0.433 157 V N 2.488 122.369 119.914 -0.055 0.000 2.971 157 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 157 V C -1.637 174.408 176.094 -0.082 0.000 1.130 157 V CA -0.505 61.744 62.300 -0.086 0.000 0.964 157 V CB 2.068 33.839 31.823 -0.087 0.000 1.029 157 V HN 0.911 nan 8.190 nan 0.000 0.427 158 E N 3.595 123.747 120.200 -0.079 0.000 2.187 158 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 158 E C -1.718 174.843 176.600 -0.065 0.000 0.896 158 E CA -0.609 55.753 56.400 -0.064 0.000 0.766 158 E CB 2.208 31.883 29.700 -0.041 0.000 1.142 158 E HN 0.548 nan 8.360 nan 0.000 0.408 159 V N 6.287 126.159 119.914 -0.070 0.000 2.383 159 V HA 0.090 4.210 4.120 -0.000 0.000 0.275 159 V C 0.898 176.998 176.094 0.010 0.000 1.036 159 V CA -0.464 61.810 62.300 -0.044 0.000 0.889 159 V CB 1.251 33.015 31.823 -0.099 0.000 0.985 159 V HN 0.802 nan 8.190 nan 0.000 0.459 160 L N 3.848 125.097 121.223 0.043 0.000 2.307 160 L HA 0.411 4.751 4.340 -0.000 0.000 0.211 160 L C 1.029 177.939 176.870 0.067 0.000 1.099 160 L CA 1.187 56.056 54.840 0.048 0.000 0.816 160 L CB -0.791 41.299 42.059 0.051 0.000 0.952 160 L HN 0.822 nan 8.230 nan 0.000 0.455 161 G N -1.317 107.545 108.800 0.104 0.000 2.579 161 G HA2 0.469 4.429 3.960 -0.000 0.000 0.292 161 G HA3 0.469 4.429 3.960 -0.000 0.000 0.292 161 G C -1.393 173.614 174.900 0.179 0.000 1.484 161 G CA -0.317 44.851 45.100 0.114 0.000 0.813 161 G HN -0.156 nan 8.290 nan 0.000 0.515 162 T N 1.807 116.453 114.554 0.153 0.000 2.881 162 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 162 T C -0.199 174.548 174.700 0.079 0.000 1.000 162 T CA -0.850 61.353 62.100 0.172 0.000 0.978 162 T CB 1.775 70.779 68.868 0.228 0.000 0.997 162 T HN 0.437 nan 8.240 nan 0.000 0.443 163 K N 1.716 122.141 120.400 0.041 0.000 2.380 163 K HA 0.130 4.450 4.320 -0.000 0.000 0.267 163 K C 1.501 178.105 176.600 0.007 0.000 0.990 163 K CA -0.000 56.304 56.287 0.029 0.000 0.946 163 K CB 0.765 33.276 32.500 0.018 0.000 0.937 163 K HN 0.776 nan 8.250 nan 0.000 0.491 164 S N -0.039 115.668 115.700 0.011 0.000 2.406 164 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 164 S C 1.042 175.632 174.600 -0.017 0.000 1.030 164 S CA 0.269 58.461 58.200 -0.013 0.000 0.958 164 S CB -0.199 62.987 63.200 -0.023 0.000 0.811 164 S HN 0.459 nan 8.310 nan 0.000 0.489 165 V N -1.528 118.399 119.914 0.021 0.000 3.078 165 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 165 V C -1.172 174.973 176.094 0.085 0.000 1.138 165 V CA -1.157 61.166 62.300 0.038 0.000 1.007 165 V CB 1.560 33.408 31.823 0.042 0.000 1.045 165 V HN 0.318 nan 8.190 nan 0.000 0.432 166 L N 1.407 122.726 121.223 0.161 0.000 2.612 166 L HA 0.949 5.289 4.340 -0.000 0.000 0.256 166 L C -0.417 176.564 176.870 0.186 0.000 0.949 166 L CA 0.229 55.187 54.840 0.196 0.000 0.867 166 L CB 1.928 44.161 42.059 0.290 0.000 1.417 166 L HN 1.409 nan 8.230 nan 0.000 0.414 167 A N 2.443 125.290 122.820 0.046 0.000 2.380 167 A HA 1.060 5.380 4.320 -0.000 0.000 0.315 167 A C -1.225 176.180 177.584 -0.299 0.000 1.101 167 A CA 0.062 52.048 52.037 -0.084 0.000 0.771 167 A CB 1.802 20.762 19.000 -0.067 0.000 1.287 167 A HN 1.364 nan 8.150 nan 0.000 0.436 168 A N 0.426 122.975 122.820 -0.453 0.000 2.549 168 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 168 A C -0.109 177.226 177.584 -0.416 0.000 1.061 168 A CA 0.152 51.775 52.037 -0.691 0.000 0.690 168 A CB 1.091 19.165 19.000 -1.543 0.000 1.287 168 A HN 2.108 nan 8.150 nan 0.000 0.402 169 S N 0.269 115.768 115.700 -0.335 0.000 2.722 169 S HA 0.874 5.343 4.470 -0.000 0.000 0.292 169 S C -0.704 173.776 174.600 -0.200 0.000 1.135 169 S CA -0.564 57.517 58.200 -0.198 0.000 1.003 169 S CB 1.455 64.599 63.200 -0.093 0.000 1.067 169 S HN 1.798 nan 8.310 nan 0.000 0.546 170 L N 0.668 121.804 121.223 -0.144 0.000 2.482 170 L HA 0.655 4.995 4.340 -0.000 0.000 0.263 170 L C -1.823 174.961 176.870 -0.143 0.000 0.957 170 L CA -0.538 54.217 54.840 -0.142 0.000 0.836 170 L CB 1.704 43.687 42.059 -0.127 0.000 1.324 170 L HN 0.870 nan 8.230 nan 0.000 0.406 171 I N 4.224 124.694 120.570 -0.167 0.000 2.382 171 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 171 I C -0.440 175.597 176.117 -0.134 0.000 1.002 171 I CA -0.684 60.501 61.300 -0.191 0.000 1.135 171 I CB 1.580 39.393 38.000 -0.313 0.000 1.288 171 I HN 0.515 nan 8.210 nan 0.000 0.448 172 K N 4.003 124.341 120.400 -0.104 0.000 2.172 172 K HA 0.583 4.903 4.320 -0.000 0.000 0.276 172 K C 0.384 176.943 176.600 -0.068 0.000 1.013 172 K CA -0.340 55.903 56.287 -0.073 0.000 0.913 172 K CB 1.778 34.245 32.500 -0.055 0.000 1.055 172 K HN 0.744 nan 8.250 nan 0.000 0.461 173 G N -0.377 108.390 108.800 -0.055 0.000 2.702 173 G HA2 0.104 4.064 3.960 -0.000 0.000 0.254 173 G HA3 0.104 4.064 3.960 -0.000 0.000 0.254 173 G C 0.788 175.668 174.900 -0.032 0.000 1.380 173 G CA -0.410 44.662 45.100 -0.047 0.000 1.042 173 G HN 0.614 nan 8.290 nan 0.000 0.557 174 T N -2.644 111.894 114.554 -0.026 0.000 3.067 174 T HA 0.402 4.752 4.350 -0.000 0.000 0.261 174 T C 1.026 175.718 174.700 -0.014 0.000 1.110 174 T CA 0.876 62.965 62.100 -0.019 0.000 1.113 174 T CB -0.025 68.834 68.868 -0.016 0.000 0.917 174 T HN 0.789 nan 8.240 nan 0.000 0.499 175 A N 1.060 123.872 122.820 -0.015 0.000 2.303 175 A HA 0.592 4.912 4.320 -0.000 0.000 0.317 175 A C 0.076 177.655 177.584 -0.009 0.000 1.149 175 A CA -0.878 51.153 52.037 -0.009 0.000 0.822 175 A CB 0.708 19.703 19.000 -0.007 0.000 1.131 175 A HN 0.363 nan 8.150 nan 0.000 0.493 176 K N 1.224 121.621 120.400 -0.005 0.000 2.297 176 K HA 0.366 4.686 4.320 -0.000 0.000 0.286 176 K C 0.214 176.813 176.600 -0.001 0.000 1.053 176 K CA 0.204 56.489 56.287 -0.004 0.000 0.940 176 K CB 0.446 32.945 32.500 -0.002 0.000 1.019 176 K HN 0.898 nan 8.250 nan 0.000 0.475 177 T N -0.681 113.873 114.554 -0.000 0.000 2.905 177 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 177 T C 0.284 174.988 174.700 0.007 0.000 1.031 177 T CA -0.894 61.208 62.100 0.004 0.000 1.002 177 T CB 1.005 69.875 68.868 0.003 0.000 1.200 177 T HN 0.332 nan 8.240 nan 0.000 0.560 178 V N -0.353 119.568 119.914 0.012 0.000 2.872 178 V HA 0.285 4.405 4.120 -0.000 0.000 0.307 178 V C 0.251 176.356 176.094 0.017 0.000 1.072 178 V CA -0.722 61.588 62.300 0.016 0.000 1.148 178 V CB -0.246 31.590 31.823 0.022 0.000 0.954 178 V HN 0.990 nan 8.190 nan 0.000 0.490 179 D N 4.691 125.103 120.400 0.020 0.000 2.412 179 D HA 0.205 4.845 4.640 -0.000 0.000 0.257 179 D C -1.537 174.781 176.300 0.029 0.000 1.217 179 D CA -1.000 53.012 54.000 0.020 0.000 0.897 179 D CB 1.419 42.232 40.800 0.022 0.000 1.132 179 D HN 0.456 nan 8.370 nan 0.000 0.493 180 P HA -0.127 nan 4.420 nan 0.000 0.215 180 P C 1.336 178.666 177.300 0.050 0.000 1.157 180 P CA 0.327 63.441 63.100 0.024 0.000 0.863 180 P CB 0.167 31.860 31.700 -0.011 0.000 0.787 181 L N -0.100 121.150 121.223 0.045 0.000 2.072 181 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 181 L C 2.285 179.233 176.870 0.130 0.000 1.079 181 L CA 2.217 57.108 54.840 0.086 0.000 0.752 181 L CB -1.393 40.702 42.059 0.059 0.000 0.906 181 L HN -0.012 nan 8.230 nan 0.000 0.436 182 S N -3.055 112.699 115.700 0.090 0.000 2.414 182 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 182 S C 1.814 176.474 174.600 0.100 0.000 1.022 182 S CA 1.187 59.439 58.200 0.087 0.000 0.958 182 S CB -0.906 62.327 63.200 0.055 0.000 0.797 182 S HN 0.454 nan 8.310 nan 0.000 0.493 183 T N 3.177 117.789 114.554 0.096 0.000 2.777 183 T HA 0.138 4.488 4.350 -0.000 0.000 0.266 183 T C 1.711 176.499 174.700 0.146 0.000 1.040 183 T CA 0.922 63.080 62.100 0.097 0.000 1.141 183 T CB -0.342 68.570 68.868 0.074 0.000 0.868 183 T HN 0.170 nan 8.240 nan 0.000 0.444 184 L N 1.153 122.489 121.223 0.188 0.000 2.093 184 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 184 L C 2.657 179.782 176.870 0.425 0.000 1.085 184 L CA 1.671 56.682 54.840 0.285 0.000 0.755 184 L CB -1.159 41.044 42.059 0.241 0.000 0.904 184 L HN 0.295 nan 8.230 nan 0.000 0.435 185 Q N -0.506 119.504 119.800 0.350 0.000 2.084 185 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 185 Q C 2.167 178.263 176.000 0.161 0.000 0.978 185 Q CA 1.547 57.481 55.803 0.219 0.000 0.844 185 Q CB -0.248 28.559 28.738 0.116 0.000 0.898 185 Q HN 0.270 nan 8.270 nan 0.000 0.426 186 M N -0.453 119.233 119.600 0.143 0.000 2.108 186 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 186 M C 1.614 177.981 176.300 0.110 0.000 1.066 186 M CA 1.565 56.926 55.300 0.101 0.000 1.107 186 M CB -0.334 32.312 32.600 0.077 0.000 1.356 186 M HN 0.392 nan 8.290 nan 0.000 0.406 187 L N -1.364 119.951 121.223 0.154 0.000 2.156 187 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 187 L C 2.473 179.386 176.870 0.073 0.000 1.095 187 L CA 0.879 55.779 54.840 0.099 0.000 0.770 187 L CB -0.894 41.219 42.059 0.090 0.000 0.914 187 L HN 0.406 nan 8.230 nan 0.000 0.439 188 H N -0.727 118.423 119.070 0.134 0.000 2.465 188 H HA 0.140 4.696 4.556 -0.000 0.000 0.289 188 H C 1.351 176.735 175.328 0.093 0.000 1.022 188 H CA 0.805 56.951 56.048 0.162 0.000 1.340 188 H CB 0.736 30.598 29.762 0.168 0.000 1.437 188 H HN 0.402 nan 8.280 nan 0.000 0.539 189 G N 0.043 108.931 108.800 0.146 0.000 2.418 189 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 189 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 189 G C 0.906 175.812 174.900 0.009 0.000 1.202 189 G CA 0.302 45.441 45.100 0.066 0.000 1.061 189 G HN 0.410 nan 8.290 nan 0.000 0.563 190 A N -0.389 122.431 122.820 -0.001 0.000 1.929 190 A HA 0.446 4.766 4.320 -0.000 0.000 0.216 190 A C 1.031 178.569 177.584 -0.078 0.000 1.176 190 A CA 2.273 54.289 52.037 -0.034 0.000 0.628 190 A CB -0.197 18.793 19.000 -0.016 0.000 0.816 190 A HN 0.654 nan 8.150 nan 0.000 0.444 191 E N -0.523 119.642 120.200 -0.058 0.000 2.288 191 E HA 0.450 4.800 4.350 -0.000 0.000 0.268 191 E C -2.839 173.693 176.600 -0.113 0.000 0.885 191 E CA -2.323 54.017 56.400 -0.099 0.000 0.767 191 E CB 1.844 31.525 29.700 -0.032 0.000 1.220 191 E HN 0.119 nan 8.360 nan 0.000 0.427 192 P HA 0.115 nan 4.420 nan 0.000 0.276 192 P C -0.813 176.147 177.300 -0.567 0.000 1.252 192 P CA -0.552 62.365 63.100 -0.304 0.000 0.802 192 P CB 0.585 32.176 31.700 -0.182 0.000 1.035 193 V N 2.396 122.117 119.914 -0.322 0.000 2.408 193 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 193 V C 0.052 176.061 176.094 -0.141 0.000 1.047 193 V CA 0.019 62.154 62.300 -0.276 0.000 0.937 193 V CB -0.988 30.767 31.823 -0.114 0.000 0.999 193 V HN 0.298 nan 8.190 nan 0.000 0.472 194 F N 4.914 124.857 119.950 -0.011 0.000 2.379 194 F HA 0.746 5.273 4.527 -0.000 0.000 0.332 194 F C 0.656 176.447 175.800 -0.016 0.000 1.096 194 F CA -1.012 56.989 58.000 0.001 0.000 1.105 194 F CB 1.051 40.074 39.000 0.039 0.000 1.189 194 F HN 0.545 nan 8.300 nan 0.000 0.515 195 R N 1.011 121.616 120.500 0.176 0.000 2.855 195 R HA 0.812 5.152 4.340 -0.000 0.000 0.266 195 R C -2.232 174.051 176.300 -0.029 0.000 1.034 195 R CA -1.080 55.054 56.100 0.056 0.000 0.944 195 R CB 1.270 31.591 30.300 0.036 0.000 1.219 195 R HN 0.426 nan 8.270 nan 0.000 0.474 196 L N 1.511 122.707 121.223 -0.044 0.000 2.309 196 L HA 0.603 4.943 4.340 -0.000 0.000 0.282 196 L C 0.028 176.856 176.870 -0.070 0.000 1.036 196 L CA -0.240 54.547 54.840 -0.088 0.000 0.806 196 L CB 1.541 43.558 42.059 -0.071 0.000 1.220 196 L HN 0.939 nan 8.230 nan 0.000 0.429 197 A N 3.684 126.448 122.820 -0.094 0.000 2.272 197 A HA 0.408 4.728 4.320 -0.000 0.000 0.275 197 A C 1.036 178.600 177.584 -0.032 0.000 1.096 197 A CA -0.211 51.789 52.037 -0.061 0.000 0.822 197 A CB 0.402 19.355 19.000 -0.078 0.000 1.088 197 A HN 0.841 nan 8.150 nan 0.000 0.495 198 K N -0.765 119.636 120.400 0.001 0.000 2.116 198 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 198 K C 0.326 176.980 176.600 0.090 0.000 1.052 198 K CA 1.031 57.341 56.287 0.037 0.000 0.952 198 K CB 0.006 32.533 32.500 0.046 0.000 0.729 198 K HN 0.714 nan 8.250 nan 0.000 0.446 199 H N -1.506 117.550 119.070 -0.022 0.000 3.046 199 H HA 0.019 4.575 4.556 -0.000 0.000 0.361 199 H C -0.093 175.230 175.328 -0.008 0.000 1.235 199 H CA -0.644 55.402 56.048 -0.004 0.000 1.146 199 H CB 1.410 31.138 29.762 -0.055 0.000 1.859 199 H HN -0.027 nan 8.280 nan 0.000 0.548 200 F N 2.394 122.245 119.950 -0.165 0.000 2.325 200 F HA 0.089 4.616 4.527 -0.000 0.000 0.299 200 F C 1.189 177.020 175.800 0.052 0.000 1.090 200 F CA 0.584 58.533 58.000 -0.085 0.000 1.392 200 F CB -0.348 38.545 39.000 -0.179 0.000 1.053 200 F HN 0.319 nan 8.300 nan 0.000 0.521 201 L N 0.527 121.464 121.223 -0.477 0.000 2.313 201 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 201 L C 2.656 179.436 176.870 -0.151 0.000 1.119 201 L CA 1.083 55.688 54.840 -0.392 0.000 0.809 201 L CB -0.657 41.137 42.059 -0.442 0.000 0.933 201 L HN 0.330 nan 8.230 nan 0.000 0.449 202 E N 0.673 120.827 120.200 -0.076 0.000 2.051 202 E HA -0.301 4.049 4.350 -0.000 0.000 0.192 202 E C 2.195 178.739 176.600 -0.094 0.000 0.991 202 E CA 1.501 57.860 56.400 -0.069 0.000 0.799 202 E CB -0.011 29.672 29.700 -0.027 0.000 0.748 202 E HN 0.270 nan 8.360 nan 0.000 0.449 203 M N 0.988 120.540 119.600 -0.079 0.000 2.159 203 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 203 M C 2.116 178.352 176.300 -0.107 0.000 1.063 203 M CA 1.152 56.391 55.300 -0.103 0.000 1.110 203 M CB -0.343 32.208 32.600 -0.081 0.000 1.374 203 M HN 0.282 nan 8.290 nan 0.000 0.411 204 L N -0.052 121.129 121.223 -0.070 0.000 1.994 204 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 204 L C 2.290 179.128 176.870 -0.052 0.000 1.071 204 L CA 1.985 56.806 54.840 -0.032 0.000 0.745 204 L CB -0.433 41.630 42.059 0.006 0.000 0.892 204 L HN 0.571 nan 8.230 nan 0.000 0.431 205 I N -3.463 117.070 120.570 -0.062 0.000 2.876 205 I HA -0.111 4.059 4.170 -0.000 0.000 0.264 205 I C 1.863 177.811 176.117 -0.282 0.000 1.204 205 I CA 0.715 61.957 61.300 -0.098 0.000 1.485 205 I CB -0.144 37.880 38.000 0.040 0.000 1.103 205 I HN 0.152 nan 8.210 nan 0.000 0.446 206 M N 1.108 120.496 119.600 -0.354 0.000 2.722 206 M HA 0.026 4.506 4.480 -0.000 0.000 0.238 206 M C 1.818 177.623 176.300 -0.824 0.000 1.098 206 M CA 0.585 55.476 55.300 -0.681 0.000 1.062 206 M CB -1.006 31.299 32.600 -0.492 0.000 1.573 206 M HN 0.316 nan 8.290 nan 0.000 0.531 207 S N -0.408 114.989 115.700 -0.505 0.000 2.447 207 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 207 S C -0.121 174.243 174.600 -0.393 0.000 1.006 207 S CA 0.100 58.074 58.200 -0.378 0.000 0.957 207 S CB -0.344 62.740 63.200 -0.194 0.000 0.773 207 S HN 0.529 nan 8.310 nan 0.000 0.507 208 Y N 1.159 121.219 120.300 -0.400 0.000 3.001 208 Y HA -0.231 4.319 4.550 -0.000 0.000 0.199 208 Y C 1.418 176.879 175.900 -0.732 0.000 1.320 208 Y CA -0.207 57.474 58.100 -0.699 0.000 0.974 208 Y CB -3.019 34.947 38.460 -0.822 0.000 1.291 208 Y HN 0.112 nan 8.280 nan 0.000 0.465 209 S N -0.373 115.169 115.700 -0.263 0.000 2.469 209 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 209 S C 1.581 176.150 174.600 -0.053 0.000 0.998 209 S CA 1.254 59.388 58.200 -0.110 0.000 0.957 209 S CB -0.441 62.764 63.200 0.008 0.000 0.764 209 S HN 0.672 nan 8.310 nan 0.000 0.514 210 F N -0.146 119.808 119.950 0.007 0.000 2.710 210 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 210 F C 1.636 177.455 175.800 0.032 0.000 1.137 210 F CA -0.219 57.796 58.000 0.024 0.000 1.444 210 F CB -0.991 38.003 39.000 -0.010 0.000 1.111 210 F HN -0.073 nan 8.300 nan 0.000 0.580 211 V N 1.443 121.168 119.914 -0.315 0.000 2.237 211 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 211 V C 2.469 178.564 176.094 0.001 0.000 1.046 211 V CA 2.633 64.813 62.300 -0.200 0.000 1.007 211 V CB -1.018 30.576 31.823 -0.381 0.000 0.638 211 V HN 0.456 nan 8.190 nan 0.000 0.445 212 H N -0.331 118.803 119.070 0.106 0.000 2.357 212 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 212 H C -0.205 175.219 175.328 0.160 0.000 1.082 212 H CA 1.451 57.580 56.048 0.135 0.000 1.342 212 H CB -1.115 28.776 29.762 0.215 0.000 1.389 212 H HN 0.433 nan 8.280 nan 0.000 0.511 213 P HA -0.148 nan 4.420 nan 0.000 0.218 213 P C 1.174 178.656 177.300 0.303 0.000 1.148 213 P CA 1.654 64.966 63.100 0.353 0.000 0.822 213 P CB 0.046 31.937 31.700 0.318 0.000 0.784 214 A N -0.894 122.061 122.820 0.225 0.000 1.929 214 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 214 A C 2.147 179.803 177.584 0.121 0.000 1.176 214 A CA 1.130 53.273 52.037 0.176 0.000 0.628 214 A CB -1.435 17.673 19.000 0.180 0.000 0.816 214 A HN 0.120 nan 8.150 nan 0.000 0.444 215 I N -0.478 120.121 120.570 0.048 0.000 2.353 215 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 215 I C 2.233 178.328 176.117 -0.037 0.000 1.119 215 I CA 0.855 62.082 61.300 -0.123 0.000 1.417 215 I CB -0.215 37.527 38.000 -0.431 0.000 1.078 215 I HN 0.266 nan 8.210 nan 0.000 0.421 216 L N -0.552 120.769 121.223 0.163 0.000 2.093 216 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 216 L C 2.475 179.531 176.870 0.310 0.000 1.085 216 L CA 1.202 56.279 54.840 0.396 0.000 0.755 216 L CB -0.504 41.925 42.059 0.616 0.000 0.904 216 L HN 0.196 nan 8.230 nan 0.000 0.435 217 F N 0.812 120.718 119.950 -0.073 0.000 2.234 217 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 217 F C 2.183 177.775 175.800 -0.346 0.000 1.087 217 F CA 1.255 58.928 58.000 -0.545 0.000 1.340 217 F CB -0.442 38.191 39.000 -0.611 0.000 1.031 217 F HN -0.033 nan 8.300 nan 0.000 0.500 218 G N -0.307 108.368 108.800 -0.209 0.000 2.432 218 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 218 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 218 G C 1.681 176.350 174.900 -0.386 0.000 1.135 218 G CA 0.896 45.829 45.100 -0.280 0.000 0.767 218 G HN 0.315 nan 8.290 nan 0.000 0.550 219 R N -0.908 119.315 120.500 -0.460 0.000 2.146 219 R HA 0.160 4.500 4.340 -0.000 0.000 0.206 219 R C 1.291 177.109 176.300 -0.802 0.000 1.049 219 R CA 0.478 56.120 56.100 -0.764 0.000 1.029 219 R CB -0.260 29.361 30.300 -1.132 0.000 0.949 219 R HN 0.469 nan 8.270 nan 0.000 0.471 220 W N -0.890 120.321 121.300 -0.148 0.000 3.005 220 W HA 0.441 5.101 4.660 -0.000 0.000 0.374 220 W C 1.460 178.014 176.519 0.059 0.000 1.076 220 W CA -0.211 57.127 57.345 -0.012 0.000 1.794 220 W CB 0.354 29.886 29.460 0.120 0.000 1.113 220 W HN 0.161 nan 8.180 nan 0.000 0.584 221 G N 1.189 109.860 108.800 -0.214 0.000 2.476 221 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 221 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 221 G C 1.165 175.993 174.900 -0.120 0.000 1.164 221 G CA 1.481 46.217 45.100 -0.606 0.000 0.768 221 G HN 0.226 nan 8.290 nan 0.000 0.560 222 S N -1.373 114.304 115.700 -0.038 0.000 2.384 222 S HA 0.288 4.758 4.470 -0.000 0.000 0.227 222 S C -0.616 174.112 174.600 0.214 0.000 1.257 222 S CA -0.961 57.289 58.200 0.084 0.000 1.249 222 S CB 0.007 63.204 63.200 -0.005 0.000 1.018 222 S HN 0.311 nan 8.310 nan 0.000 0.478 223 W N 4.120 125.502 121.300 0.137 0.000 2.253 223 W HA 0.329 4.989 4.660 -0.000 0.000 0.322 223 W C 0.447 177.043 176.519 0.128 0.000 1.342 223 W CA -0.556 56.898 57.345 0.181 0.000 1.218 223 W CB 0.793 30.448 29.460 0.326 0.000 1.205 223 W HN 0.534 nan 8.180 nan 0.000 0.551 224 D N 2.402 122.643 120.400 -0.265 0.000 2.289 224 D HA 0.082 4.722 4.640 -0.000 0.000 0.207 224 D C 1.520 177.417 176.300 -0.672 0.000 0.966 224 D CA 1.005 54.797 54.000 -0.347 0.000 0.868 224 D CB -0.318 40.373 40.800 -0.182 0.000 0.943 224 D HN 0.705 nan 8.370 nan 0.000 0.514 225 G N -0.422 107.470 108.800 -1.513 0.000 2.159 225 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.170 225 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.170 225 G C -0.172 174.254 174.900 -0.789 0.000 1.007 225 G CA -0.389 43.765 45.100 -1.577 0.000 0.672 225 G HN 0.215 nan 8.290 nan 0.000 0.507 226 K N 1.384 121.523 120.400 -0.435 0.000 2.156 226 K HA 0.538 4.858 4.320 -0.000 0.000 0.271 226 K C -2.138 174.672 176.600 0.350 0.000 0.995 226 K CA -1.784 54.514 56.287 0.018 0.000 0.890 226 K CB 2.210 34.724 32.500 0.023 0.000 1.073 226 K HN 0.208 nan 8.250 nan 0.000 0.454 227 P HA 0.161 nan 4.420 nan 0.000 0.274 227 P C -0.307 177.124 177.300 0.217 0.000 1.246 227 P CA -0.511 62.752 63.100 0.271 0.000 0.795 227 P CB 0.753 32.550 31.700 0.162 0.000 1.006 228 V N -2.530 117.493 119.914 0.183 0.000 2.919 228 V HA 0.429 4.549 4.120 -0.000 0.000 0.316 228 V C -1.917 174.232 176.094 0.092 0.000 1.077 228 V CA -2.222 60.162 62.300 0.139 0.000 0.977 228 V CB 0.925 32.841 31.823 0.156 0.000 1.039 228 V HN 0.253 nan 8.190 nan 0.000 0.441 229 P HA -0.015 nan 4.420 nan 0.000 0.215 229 P C 0.141 177.470 177.300 0.048 0.000 1.157 229 P CA 1.533 64.665 63.100 0.053 0.000 0.863 229 P CB 0.154 31.881 31.700 0.045 0.000 0.787 230 E N -2.301 117.931 120.200 0.053 0.000 2.456 230 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 230 E C -1.370 175.268 176.600 0.063 0.000 1.034 230 E CA -1.374 55.055 56.400 0.049 0.000 0.846 230 E CB 0.722 30.447 29.700 0.042 0.000 1.460 230 E HN -0.131 nan 8.360 nan 0.000 0.463 231 A N 1.761 124.619 122.820 0.064 0.000 2.451 231 A HA 0.398 4.718 4.320 -0.000 0.000 0.266 231 A C -1.959 175.690 177.584 0.107 0.000 1.119 231 A CA -0.874 51.218 52.037 0.093 0.000 0.786 231 A CB -0.580 18.470 19.000 0.085 0.000 1.061 231 A HN 0.443 nan 8.150 nan 0.000 0.503 232 P HA 0.385 nan 4.420 nan 0.000 0.278 232 P C -0.253 177.168 177.300 0.202 0.000 1.258 232 P CA -0.528 62.636 63.100 0.106 0.000 0.811 232 P CB 0.646 32.349 31.700 0.004 0.000 1.063 233 L N 0.847 122.142 121.223 0.120 0.000 2.482 233 L HA 0.045 4.385 4.340 -0.000 0.000 0.273 233 L C 1.649 178.607 176.870 0.147 0.000 1.228 233 L CA 0.073 54.987 54.840 0.123 0.000 0.827 233 L CB -0.221 41.879 42.059 0.069 0.000 1.099 233 L HN 0.408 nan 8.230 nan 0.000 0.494 234 F N -0.059 119.808 119.950 -0.137 0.000 2.389 234 F HA 0.056 4.582 4.527 -0.000 0.000 0.275 234 F C 1.791 177.339 175.800 -0.419 0.000 1.009 234 F CA 0.500 58.234 58.000 -0.442 0.000 1.187 234 F CB -0.246 38.365 39.000 -0.648 0.000 1.139 234 F HN 0.307 nan 8.300 nan 0.000 0.613 235 Y N 0.687 120.847 120.300 -0.233 0.000 2.263 235 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 235 Y C 2.169 177.930 175.900 -0.232 0.000 1.130 235 Y CA 1.319 59.198 58.100 -0.369 0.000 1.179 235 Y CB -0.576 37.498 38.460 -0.645 0.000 0.998 235 Y HN 0.167 nan 8.280 nan 0.000 0.532 236 Q N -0.391 119.430 119.800 0.035 0.000 2.415 236 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 236 Q C 1.574 177.540 176.000 -0.057 0.000 0.946 236 Q CA 0.467 56.267 55.803 -0.005 0.000 0.951 236 Q CB 0.212 28.981 28.738 0.052 0.000 1.026 236 Q HN 0.523 nan 8.270 nan 0.000 0.510 237 G N 0.860 109.612 108.800 -0.080 0.000 3.277 237 G HA2 0.185 4.145 3.960 -0.000 0.000 0.243 237 G HA3 0.185 4.145 3.960 -0.000 0.000 0.243 237 G C 0.608 175.442 174.900 -0.110 0.000 1.107 237 G CA -0.324 44.728 45.100 -0.080 0.000 0.771 237 G HN 0.295 nan 8.290 nan 0.000 0.544 238 I N -0.314 120.181 120.570 -0.125 0.000 2.882 238 I HA 0.516 4.686 4.170 -0.000 0.000 0.286 238 I C -0.130 175.997 176.117 0.018 0.000 1.139 238 I CA -1.059 60.184 61.300 -0.095 0.000 1.379 238 I CB 0.854 38.795 38.000 -0.098 0.000 1.410 238 I HN 0.002 nan 8.210 nan 0.000 0.594 239 D N 2.342 122.756 120.400 0.024 0.000 2.494 239 D HA 0.165 4.804 4.640 -0.000 0.000 0.259 239 D C 0.566 176.907 176.300 0.068 0.000 1.109 239 D CA -0.624 53.418 54.000 0.070 0.000 1.040 239 D CB 0.773 41.547 40.800 -0.043 0.000 1.175 239 D HN 0.678 nan 8.370 nan 0.000 0.584 240 Q N -0.054 119.673 119.800 -0.123 0.000 2.124 240 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 240 Q C 1.860 177.802 176.000 -0.096 0.000 0.977 240 Q CA 2.319 57.988 55.803 -0.223 0.000 0.850 240 Q CB -0.735 27.787 28.738 -0.361 0.000 0.901 240 Q HN 0.594 nan 8.270 nan 0.000 0.429 241 A N -0.879 121.893 122.820 -0.080 0.000 1.933 241 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 241 A C 2.242 179.810 177.584 -0.027 0.000 1.175 241 A CA 1.899 53.903 52.037 -0.055 0.000 0.628 241 A CB -0.898 18.065 19.000 -0.061 0.000 0.814 241 A HN 0.481 nan 8.150 nan 0.000 0.444 242 T N 0.184 114.724 114.554 -0.022 0.000 2.821 242 T HA 0.061 4.411 4.350 -0.000 0.000 0.267 242 T C 2.176 176.886 174.700 0.016 0.000 1.046 242 T CA 1.278 63.375 62.100 -0.004 0.000 1.139 242 T CB -0.338 68.511 68.868 -0.031 0.000 0.871 242 T HN 0.575 nan 8.240 nan 0.000 0.454 243 A N 1.958 124.796 122.820 0.030 0.000 1.930 243 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 243 A C 2.049 179.640 177.584 0.011 0.000 1.175 243 A CA 1.487 53.550 52.037 0.042 0.000 0.627 243 A CB -0.481 18.582 19.000 0.104 0.000 0.815 243 A HN 0.311 nan 8.150 nan 0.000 0.443 244 D N -1.039 119.355 120.400 -0.011 0.000 2.224 244 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 244 D C 1.761 178.045 176.300 -0.028 0.000 0.965 244 D CA 1.408 55.392 54.000 -0.026 0.000 0.852 244 D CB -0.259 40.520 40.800 -0.036 0.000 0.947 244 D HN 0.450 nan 8.370 nan 0.000 0.494 245 M N 0.178 119.769 119.600 -0.015 0.000 2.132 245 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 245 M C 1.733 178.000 176.300 -0.055 0.000 1.065 245 M CA 1.284 56.570 55.300 -0.025 0.000 1.122 245 M CB -0.285 32.325 32.600 0.015 0.000 1.365 245 M HN -0.074 nan 8.290 nan 0.000 0.411 246 L N -1.025 120.196 121.223 -0.004 0.000 2.093 246 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 246 L C 2.156 178.997 176.870 -0.047 0.000 1.085 246 L CA 1.574 56.433 54.840 0.032 0.000 0.755 246 L CB -1.189 40.944 42.059 0.124 0.000 0.904 246 L HN 0.316 nan 8.230 nan 0.000 0.435 247 T N -0.175 114.358 114.554 -0.035 0.000 2.777 247 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 247 T C 2.021 176.670 174.700 -0.085 0.000 1.040 247 T CA 1.257 63.334 62.100 -0.039 0.000 1.141 247 T CB -0.207 68.643 68.868 -0.029 0.000 0.868 247 T HN 0.435 nan 8.240 nan 0.000 0.444 248 A N 0.476 123.232 122.820 -0.106 0.000 1.930 248 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 248 A C 2.642 180.111 177.584 -0.191 0.000 1.175 248 A CA 1.256 53.224 52.037 -0.115 0.000 0.627 248 A CB -1.197 17.748 19.000 -0.091 0.000 0.815 248 A HN 0.620 nan 8.150 nan 0.000 0.443 249 C N -1.284 117.801 119.300 -0.359 0.000 2.450 249 C HA 0.001 4.461 4.460 -0.000 0.000 0.279 249 C C 3.266 177.875 174.990 -0.635 0.000 1.335 249 C CA 1.210 59.840 59.018 -0.647 0.000 1.749 249 C CB -0.967 26.020 27.740 -1.255 0.000 1.963 249 C HN 0.676 nan 8.230 nan 0.000 0.501 250 S N 1.274 116.712 115.700 -0.437 0.000 2.383 250 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 250 S C 1.721 176.316 174.600 -0.008 0.000 1.026 250 S CA 1.434 59.576 58.200 -0.096 0.000 0.981 250 S CB -0.371 62.841 63.200 0.020 0.000 0.818 250 S HN 0.608 nan 8.310 nan 0.000 0.472 251 N N 1.508 120.187 118.700 -0.036 0.000 2.223 251 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 251 N C 1.621 177.144 175.510 0.022 0.000 1.016 251 N CA 1.162 54.214 53.050 0.004 0.000 0.863 251 N CB -0.410 38.072 38.487 -0.010 0.000 0.983 251 N HN 0.619 nan 8.380 nan 0.000 0.429 252 E N -0.230 119.973 120.200 0.004 0.000 2.150 252 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 252 E C 1.832 178.537 176.600 0.176 0.000 0.985 252 E CA 0.575 57.017 56.400 0.070 0.000 0.814 252 E CB -0.016 29.722 29.700 0.063 0.000 0.752 252 E HN 0.327 nan 8.360 nan 0.000 0.466 253 C N 0.866 120.257 119.300 0.152 0.000 2.425 253 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 253 C C 2.380 177.472 174.990 0.169 0.000 1.280 253 C CA 0.688 59.830 59.018 0.206 0.000 1.744 253 C CB -0.510 27.306 27.740 0.127 0.000 1.989 253 C HN 0.364 nan 8.230 nan 0.000 0.491 254 K N 0.593 121.063 120.400 0.117 0.000 2.103 254 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 254 K C 1.566 178.207 176.600 0.069 0.000 1.052 254 K CA 1.327 57.666 56.287 0.086 0.000 0.945 254 K CB -0.188 32.357 32.500 0.074 0.000 0.722 254 K HN 0.434 nan 8.250 nan 0.000 0.443 255 D N 0.416 120.857 120.400 0.069 0.000 2.149 255 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 255 D C 1.886 178.210 176.300 0.041 0.000 0.990 255 D CA 1.043 55.072 54.000 0.047 0.000 0.839 255 D CB -0.165 40.660 40.800 0.041 0.000 0.948 255 D HN -0.046 nan 8.370 nan 0.000 0.460 256 V N 1.338 121.294 119.914 0.070 0.000 2.358 256 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 256 V C 2.544 178.653 176.094 0.025 0.000 1.047 256 V CA 1.674 63.999 62.300 0.042 0.000 1.035 256 V CB -0.769 31.098 31.823 0.073 0.000 0.658 256 V HN 0.171 nan 8.190 nan 0.000 0.452 257 A N 0.456 123.302 122.820 0.044 0.000 1.902 257 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 257 A C 2.065 179.640 177.584 -0.015 0.000 1.181 257 A CA 1.985 54.024 52.037 0.004 0.000 0.623 257 A CB -0.652 18.355 19.000 0.012 0.000 0.818 257 A HN 0.574 nan 8.150 nan 0.000 0.443 258 N N 0.372 119.073 118.700 0.001 0.000 2.244 258 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 258 N C 1.795 177.298 175.510 -0.011 0.000 1.016 258 N CA 1.413 54.461 53.050 -0.004 0.000 0.866 258 N CB -0.481 38.010 38.487 0.007 0.000 0.980 258 N HN 0.482 nan 8.380 nan 0.000 0.430 259 A N 0.797 123.610 122.820 -0.011 0.000 1.968 259 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 259 A C 2.271 179.840 177.584 -0.025 0.000 1.169 259 A CA 0.639 52.667 52.037 -0.016 0.000 0.638 259 A CB -0.436 18.554 19.000 -0.017 0.000 0.812 259 A HN 0.186 nan 8.150 nan 0.000 0.446 260 I N -0.833 119.715 120.570 -0.036 0.000 2.252 260 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 260 I C 2.661 178.747 176.117 -0.051 0.000 1.102 260 I CA 1.296 62.566 61.300 -0.049 0.000 1.385 260 I CB -0.295 37.659 38.000 -0.076 0.000 1.064 260 I HN 0.304 nan 8.210 nan 0.000 0.414 261 M N 0.218 119.785 119.600 -0.054 0.000 2.229 261 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 261 M C 2.477 178.762 176.300 -0.026 0.000 1.063 261 M CA 1.774 57.046 55.300 -0.047 0.000 1.114 261 M CB -0.406 32.168 32.600 -0.045 0.000 1.387 261 M HN 0.320 nan 8.290 nan 0.000 0.420 262 A N 0.005 122.813 122.820 -0.020 0.000 1.929 262 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 262 A C 2.268 179.846 177.584 -0.010 0.000 1.176 262 A CA 1.620 53.650 52.037 -0.012 0.000 0.628 262 A CB -0.582 18.413 19.000 -0.009 0.000 0.816 262 A HN 0.474 nan 8.150 nan 0.000 0.444 263 A N -1.840 120.973 122.820 -0.012 0.000 2.030 263 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 263 A C 0.897 178.478 177.584 -0.004 0.000 1.164 263 A CA 1.102 53.134 52.037 -0.008 0.000 0.697 263 A CB -0.347 18.647 19.000 -0.011 0.000 0.827 263 A HN 0.555 nan 8.150 nan 0.000 0.457 264 C N 1.204 120.500 119.300 -0.008 0.000 2.816 264 C HA 0.451 4.911 4.460 -0.000 0.000 0.255 264 C C -2.796 172.193 174.990 -0.000 0.000 1.141 264 C CA -1.671 57.347 59.018 0.001 0.000 1.554 264 C CB 0.001 27.744 27.740 0.005 0.000 1.778 264 C HN 0.293 nan 8.230 nan 0.000 0.429 265 P HA 0.359 nan 4.420 nan 0.000 0.268 265 P C 0.978 178.287 177.300 0.015 0.000 1.204 265 P CA 1.449 64.552 63.100 0.005 0.000 0.768 265 P CB 0.505 32.209 31.700 0.007 0.000 0.842 266 G N 1.814 110.622 108.800 0.015 0.000 2.184 266 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.206 266 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.206 266 G C -0.079 174.848 174.900 0.044 0.000 0.995 266 G CA -0.558 44.559 45.100 0.029 0.000 0.651 266 G HN 0.589 nan 8.290 nan 0.000 0.511 267 N N 1.416 120.128 118.700 0.020 0.000 2.469 267 N HA 0.363 5.102 4.740 -0.000 0.000 0.253 267 N C -1.753 173.715 175.510 -0.071 0.000 0.970 267 N CA -0.437 52.612 53.050 -0.001 0.000 0.940 267 N CB 1.711 40.153 38.487 -0.076 0.000 1.128 267 N HN 0.153 nan 8.380 nan 0.000 0.503 268 D N 2.917 123.310 120.400 -0.012 0.000 2.380 268 D HA 0.185 4.825 4.640 -0.000 0.000 0.230 268 D C -0.150 176.110 176.300 -0.067 0.000 1.154 268 D CA -0.336 53.651 54.000 -0.022 0.000 0.859 268 D CB 0.732 41.549 40.800 0.027 0.000 1.045 268 D HN 0.308 nan 8.370 nan 0.000 0.495 269 L N 2.928 124.090 121.223 -0.101 0.000 3.110 269 L HA 0.111 4.451 4.340 -0.000 0.000 0.266 269 L C 1.872 178.715 176.870 -0.044 0.000 1.257 269 L CA 0.024 54.801 54.840 -0.104 0.000 1.038 269 L CB 0.208 42.168 42.059 -0.165 0.000 1.395 269 L HN 0.357 nan 8.230 nan 0.000 0.566 270 S N -2.720 112.968 115.700 -0.020 0.000 2.481 270 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 270 S C 1.210 175.817 174.600 0.012 0.000 0.996 270 S CA 0.658 58.858 58.200 -0.001 0.000 0.942 270 S CB -0.111 63.092 63.200 0.005 0.000 0.768 270 S HN 0.323 nan 8.310 nan 0.000 0.520 271 D N 1.513 121.919 120.400 0.009 0.000 2.349 271 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 271 D C -0.092 176.219 176.300 0.019 0.000 1.029 271 D CA 0.037 54.048 54.000 0.018 0.000 0.879 271 D CB -0.055 40.753 40.800 0.013 0.000 0.906 271 D HN 0.248 nan 8.370 nan 0.000 0.528 272 V N 2.454 122.373 119.914 0.010 0.000 2.450 272 V HA 0.009 4.129 4.120 -0.000 0.000 0.281 272 V C 0.667 176.801 176.094 0.067 0.000 1.019 272 V CA 0.243 62.554 62.300 0.018 0.000 1.062 272 V CB 0.015 31.844 31.823 0.009 0.000 0.979 272 V HN 0.130 nan 8.190 nan 0.000 0.477 273 K N 3.406 123.871 120.400 0.108 0.000 2.400 273 K HA 0.561 4.881 4.320 -0.000 0.000 0.246 273 K C -0.977 175.764 176.600 0.235 0.000 0.995 273 K CA -1.065 55.320 56.287 0.163 0.000 0.840 273 K CB 1.904 34.507 32.500 0.172 0.000 1.293 273 K HN 0.395 nan 8.250 nan 0.000 0.445 274 D N 1.493 122.025 120.400 0.221 0.000 2.423 274 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 274 D C 0.941 177.422 176.300 0.301 0.000 1.142 274 D CA 0.137 54.280 54.000 0.239 0.000 0.884 274 D CB 1.285 42.223 40.800 0.231 0.000 1.199 274 D HN 0.577 nan 8.370 nan 0.000 0.438 275 I N 2.025 122.732 120.570 0.228 0.000 2.394 275 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 275 I C 1.962 178.363 176.117 0.473 0.000 1.136 275 I CA 0.953 62.368 61.300 0.192 0.000 1.425 275 I CB 0.028 37.943 38.000 -0.141 0.000 1.079 275 I HN 0.419 nan 8.210 nan 0.000 0.425 276 Y N 1.274 121.738 120.300 0.273 0.000 2.242 276 Y HA -0.300 4.250 4.550 -0.000 0.000 0.291 276 Y C 2.552 178.623 175.900 0.286 0.000 1.137 276 Y CA 2.078 60.336 58.100 0.263 0.000 1.181 276 Y CB -0.403 38.145 38.460 0.147 0.000 0.989 276 Y HN 0.271 nan 8.280 nan 0.000 0.527 277 Q N -1.090 118.850 119.800 0.233 0.000 2.124 277 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 277 Q C 2.089 178.192 176.000 0.172 0.000 0.977 277 Q CA 1.876 57.757 55.803 0.129 0.000 0.850 277 Q CB -0.624 28.229 28.738 0.191 0.000 0.901 277 Q HN 0.700 nan 8.270 nan 0.000 0.429 278 W N -0.006 121.361 121.300 0.111 0.000 2.358 278 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 278 W C 1.423 177.990 176.519 0.080 0.000 1.208 278 W CA 1.577 58.974 57.345 0.087 0.000 1.274 278 W CB -0.453 29.078 29.460 0.117 0.000 1.138 278 W HN 0.190 nan 8.180 nan 0.000 0.515 279 Y N -0.031 120.370 120.300 0.168 0.000 2.181 279 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 279 Y C 2.272 178.131 175.900 -0.068 0.000 1.146 279 Y CA 1.777 59.904 58.100 0.044 0.000 1.164 279 Y CB -0.906 37.654 38.460 0.166 0.000 0.982 279 Y HN -0.130 nan 8.280 nan 0.000 0.515 280 L N -0.342 120.893 121.223 0.021 0.000 2.217 280 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 280 L C 2.002 178.868 176.870 -0.007 0.000 1.107 280 L CA 1.510 56.330 54.840 -0.034 0.000 0.783 280 L CB -0.472 41.489 42.059 -0.164 0.000 0.919 280 L HN 0.189 nan 8.230 nan 0.000 0.442 281 E N -2.121 118.047 120.200 -0.054 0.000 2.216 281 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 281 E C 1.412 177.999 176.600 -0.021 0.000 0.988 281 E CA 0.901 57.277 56.400 -0.040 0.000 0.834 281 E CB 0.108 29.775 29.700 -0.055 0.000 0.772 281 E HN 0.511 nan 8.360 nan 0.000 0.479 282 Y N -1.673 118.403 120.300 -0.372 0.000 2.581 282 Y HA 0.080 4.630 4.550 -0.000 0.000 0.271 282 Y C 0.621 176.140 175.900 -0.635 0.000 1.100 282 Y CA 0.303 58.053 58.100 -0.582 0.000 1.281 282 Y CB 0.657 38.499 38.460 -1.029 0.000 1.237 282 Y HN -0.096 nan 8.280 nan 0.000 0.514 283 Y N 0.349 120.437 120.300 -0.352 0.000 2.607 283 Y HA 0.147 4.697 4.550 -0.000 0.000 0.266 283 Y C 1.712 177.432 175.900 -0.299 0.000 1.178 283 Y CA -0.109 57.766 58.100 -0.375 0.000 1.226 283 Y CB -0.788 37.557 38.460 -0.192 0.000 1.144 283 Y HN 0.417 nan 8.280 nan 0.000 0.528 284 H N -1.626 117.394 119.070 -0.083 0.000 2.387 284 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 284 H C 1.750 177.045 175.328 -0.055 0.000 1.099 284 H CA 2.011 58.023 56.048 -0.061 0.000 1.315 284 H CB -0.093 29.622 29.762 -0.079 0.000 1.380 284 H HN 0.376 nan 8.280 nan 0.000 0.513 285 E N -0.103 119.845 120.200 -0.420 0.000 2.358 285 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 285 E C 0.733 177.261 176.600 -0.121 0.000 1.010 285 E CA 0.716 56.995 56.400 -0.200 0.000 0.856 285 E CB 0.193 29.716 29.700 -0.295 0.000 0.795 285 E HN 0.599 nan 8.360 nan 0.000 0.504 286 D N -0.318 120.010 120.400 -0.121 0.000 2.389 286 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 286 D C 0.291 176.548 176.300 -0.070 0.000 1.055 286 D CA 0.109 54.056 54.000 -0.088 0.000 0.856 286 D CB 0.765 41.508 40.800 -0.095 0.000 0.957 286 D HN 0.170 nan 8.370 nan 0.000 0.509 287 I N 1.661 122.207 120.570 -0.040 0.000 2.395 287 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 287 I C 1.549 177.668 176.117 0.004 0.000 1.023 287 I CA -0.219 61.069 61.300 -0.021 0.000 1.350 287 I CB 1.838 39.842 38.000 0.007 0.000 1.409 287 I HN -0.262 nan 8.210 nan 0.000 0.507 288 Q N 2.856 122.662 119.800 0.009 0.000 2.165 288 Q HA 0.012 4.352 4.340 -0.000 0.000 0.197 288 Q C -0.285 175.743 176.000 0.047 0.000 0.952 288 Q CA 1.295 57.113 55.803 0.025 0.000 0.848 288 Q CB 0.372 29.124 28.738 0.025 0.000 0.931 288 Q HN 0.631 nan 8.270 nan 0.000 0.470 289 D N 0.279 120.719 120.400 0.067 0.000 2.788 289 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 289 D C -1.098 175.267 176.300 0.109 0.000 1.236 289 D CA -0.343 53.718 54.000 0.101 0.000 0.898 289 D CB 1.180 42.057 40.800 0.129 0.000 1.401 289 D HN 0.042 nan 8.370 nan 0.000 0.549 290 D N 1.034 121.508 120.400 0.123 0.000 2.535 290 D HA 0.003 4.643 4.640 -0.000 0.000 0.229 290 D C 1.022 177.439 176.300 0.195 0.000 1.238 290 D CA -0.079 53.997 54.000 0.125 0.000 0.824 290 D CB -0.688 40.165 40.800 0.089 0.000 1.045 290 D HN 0.633 nan 8.370 nan 0.000 0.500 291 H N -0.345 118.794 119.070 0.115 0.000 2.524 291 H HA 0.139 4.695 4.556 -0.000 0.000 0.282 291 H C -0.374 175.039 175.328 0.142 0.000 1.016 291 H CA 1.025 57.137 56.048 0.107 0.000 1.270 291 H CB -0.023 29.736 29.762 -0.005 0.000 1.394 291 H HN 0.214 nan 8.280 nan 0.000 0.568 292 D N -1.439 118.853 120.400 -0.181 0.000 2.677 292 D HA 0.046 4.686 4.640 -0.000 0.000 0.298 292 D C 0.636 176.986 176.300 0.083 0.000 1.250 292 D CA -0.845 53.095 54.000 -0.100 0.000 0.888 292 D CB 0.522 41.251 40.800 -0.119 0.000 1.397 292 D HN 0.065 nan 8.370 nan 0.000 0.461 293 L N -0.134 121.094 121.223 0.008 0.000 2.093 293 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 293 L C 1.930 178.813 176.870 0.021 0.000 1.085 293 L CA 1.482 56.384 54.840 0.102 0.000 0.755 293 L CB -0.935 41.160 42.059 0.060 0.000 0.904 293 L HN 0.626 nan 8.230 nan 0.000 0.435 294 Y N -0.443 119.798 120.300 -0.098 0.000 2.181 294 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 294 Y C 2.453 178.225 175.900 -0.213 0.000 1.146 294 Y CA 2.286 60.284 58.100 -0.170 0.000 1.164 294 Y CB -0.331 37.999 38.460 -0.217 0.000 0.982 294 Y HN 0.401 nan 8.280 nan 0.000 0.515 295 H N -0.857 118.145 119.070 -0.115 0.000 2.436 295 H HA 0.098 4.654 4.556 -0.000 0.000 0.294 295 H C 2.231 177.467 175.328 -0.153 0.000 1.048 295 H CA 1.003 56.949 56.048 -0.170 0.000 1.353 295 H CB -0.187 29.489 29.762 -0.142 0.000 1.414 295 H HN 0.445 nan 8.280 nan 0.000 0.536 296 A N 0.496 123.308 122.820 -0.013 0.000 1.930 296 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 296 A C 2.178 179.665 177.584 -0.163 0.000 1.175 296 A CA 1.248 53.252 52.037 -0.055 0.000 0.627 296 A CB -0.438 18.548 19.000 -0.023 0.000 0.815 296 A HN 0.342 nan 8.150 nan 0.000 0.443 297 I N -0.131 120.298 120.570 -0.235 0.000 2.339 297 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 297 I C 2.741 178.802 176.117 -0.093 0.000 1.096 297 I CA 1.627 62.815 61.300 -0.186 0.000 1.408 297 I CB -0.516 37.353 38.000 -0.218 0.000 1.092 297 I HN 0.467 nan 8.210 nan 0.000 0.423 298 T N -2.319 112.095 114.554 -0.233 0.000 2.915 298 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 298 T C 1.554 176.192 174.700 -0.103 0.000 1.071 298 T CA 1.491 63.458 62.100 -0.222 0.000 1.132 298 T CB -0.815 67.769 68.868 -0.473 0.000 0.878 298 T HN 0.428 nan 8.240 nan 0.000 0.479 299 T N -0.851 113.654 114.554 -0.081 0.000 3.186 299 T HA 0.253 4.603 4.350 -0.000 0.000 0.257 299 T C 0.360 175.033 174.700 -0.045 0.000 1.029 299 T CA -0.765 61.316 62.100 -0.031 0.000 0.916 299 T CB -0.467 68.408 68.868 0.012 0.000 1.041 299 T HN 0.196 nan 8.240 nan 0.000 0.562 300 N N 1.982 120.638 118.700 -0.073 0.000 2.442 300 N HA 0.205 4.945 4.740 -0.000 0.000 0.265 300 N C 0.882 176.296 175.510 -0.160 0.000 1.138 300 N CA -0.156 52.783 53.050 -0.184 0.000 0.956 300 N CB 1.169 39.425 38.487 -0.385 0.000 1.067 300 N HN 0.294 nan 8.380 nan 0.000 0.474 301 K N 1.026 121.337 120.400 -0.147 0.000 2.211 301 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 301 K C 1.527 178.066 176.600 -0.101 0.000 1.050 301 K CA 1.242 57.475 56.287 -0.089 0.000 0.945 301 K CB 0.104 32.564 32.500 -0.065 0.000 0.732 301 K HN 0.661 nan 8.250 nan 0.000 0.451 302 S N -0.078 115.487 115.700 -0.225 0.000 2.481 302 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 302 S C 1.146 175.687 174.600 -0.098 0.000 0.996 302 S CA 0.516 58.598 58.200 -0.197 0.000 0.942 302 S CB -0.215 62.829 63.200 -0.260 0.000 0.768 302 S HN 0.212 nan 8.310 nan 0.000 0.520 303 Y N 1.997 122.267 120.300 -0.049 0.000 2.495 303 Y HA 0.438 4.988 4.550 -0.000 0.000 0.293 303 Y C 0.795 176.741 175.900 0.077 0.000 1.186 303 Y CA -1.424 56.691 58.100 0.024 0.000 1.266 303 Y CB -0.527 37.934 38.460 0.002 0.000 1.101 303 Y HN 0.261 nan 8.280 nan 0.000 0.517 304 K N 0.690 121.191 120.400 0.167 0.000 2.402 304 K HA 0.281 4.601 4.320 -0.000 0.000 0.285 304 K C 1.060 177.732 176.600 0.121 0.000 1.054 304 K CA 0.985 57.342 56.287 0.117 0.000 1.001 304 K CB -0.217 32.322 32.500 0.065 0.000 0.946 304 K HN 0.567 nan 8.250 nan 0.000 0.473 305 G N 3.637 112.506 108.800 0.115 0.000 2.141 305 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 305 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 305 G C -0.094 174.868 174.900 0.103 0.000 0.982 305 G CA 0.015 45.172 45.100 0.095 0.000 0.662 305 G HN 0.545 nan 8.290 nan 0.000 0.527 306 L N 0.896 122.205 121.223 0.144 0.000 2.276 306 L HA 0.700 5.040 4.340 -0.000 0.000 0.286 306 L C 0.900 177.829 176.870 0.098 0.000 1.061 306 L CA -1.076 53.840 54.840 0.127 0.000 0.807 306 L CB 1.379 43.568 42.059 0.217 0.000 1.177 306 L HN 0.231 nan 8.230 nan 0.000 0.429 307 V N -0.953 118.980 119.914 0.030 0.000 3.113 307 V HA 0.514 4.634 4.120 -0.000 0.000 0.316 307 V C -0.252 175.825 176.094 -0.028 0.000 1.125 307 V CA -1.052 61.285 62.300 0.062 0.000 1.026 307 V CB 1.540 33.416 31.823 0.089 0.000 1.080 307 V HN 0.622 nan 8.190 nan 0.000 0.444 308 H N 1.960 121.083 119.070 0.088 0.000 2.771 308 H HA 0.436 4.992 4.556 -0.000 0.000 0.364 308 H C -2.251 173.067 175.328 -0.017 0.000 1.133 308 H CA -0.257 55.840 56.048 0.082 0.000 1.423 308 H CB 0.575 30.466 29.762 0.216 0.000 1.425 308 H HN 0.648 nan 8.280 nan 0.000 0.606 309 P HA 0.113 nan 4.420 nan 0.000 0.282 309 P C -0.992 176.266 177.300 -0.071 0.000 1.262 309 P CA -0.271 62.823 63.100 -0.010 0.000 0.773 309 P CB 0.941 32.635 31.700 -0.009 0.000 0.879 310 V N 0.563 120.434 119.914 -0.071 0.000 3.167 310 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 310 V C -0.675 175.365 176.094 -0.091 0.000 1.207 310 V CA -1.171 61.058 62.300 -0.118 0.000 1.059 310 V CB 2.350 34.128 31.823 -0.075 0.000 1.079 310 V HN 0.698 nan 8.190 nan 0.000 0.446 311 K N 1.103 121.446 120.400 -0.096 0.000 2.509 311 K HA 0.900 5.220 4.320 -0.000 0.000 0.266 311 K C -0.745 175.834 176.600 -0.034 0.000 0.987 311 K CA -0.457 55.797 56.287 -0.056 0.000 0.868 311 K CB 2.324 34.791 32.500 -0.054 0.000 1.421 311 K HN 1.417 nan 8.250 nan 0.000 0.444 312 A N 1.425 124.236 122.820 -0.015 0.000 2.409 312 A HA 0.527 4.847 4.320 -0.000 0.000 0.267 312 A C 0.175 177.764 177.584 0.010 0.000 1.127 312 A CA -0.260 51.777 52.037 0.000 0.000 0.795 312 A CB -0.092 18.910 19.000 0.003 0.000 1.061 312 A HN 0.763 nan 8.150 nan 0.000 0.502 313 V N -0.301 119.626 119.914 0.022 0.000 3.105 313 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 313 V C -0.311 175.804 176.094 0.035 0.000 1.287 313 V CA -1.035 61.285 62.300 0.034 0.000 1.066 313 V CB 1.311 33.167 31.823 0.056 0.000 1.105 313 V HN 0.710 nan 8.190 nan 0.000 0.462 314 D N 0.937 121.359 120.400 0.036 0.000 2.389 314 D HA 0.405 5.045 4.640 -0.000 0.000 0.263 314 D C 1.172 177.495 176.300 0.039 0.000 1.255 314 D CA 1.894 55.913 54.000 0.031 0.000 0.914 314 D CB 0.169 40.984 40.800 0.025 0.000 1.116 314 D HN 1.738 nan 8.370 nan 0.000 0.502 315 G N 2.382 111.202 108.800 0.034 0.000 2.176 315 G HA2 0.068 4.027 3.960 -0.000 0.000 0.252 315 G HA3 0.068 4.027 3.960 -0.000 0.000 0.252 315 G C 0.688 175.617 174.900 0.048 0.000 1.024 315 G CA 0.231 45.353 45.100 0.037 0.000 0.755 315 G HN 1.259 nan 8.290 nan 0.000 0.507 316 G N -2.661 106.168 108.800 0.048 0.000 2.403 316 G HA2 0.600 4.560 3.960 -0.000 0.000 0.223 316 G HA3 0.600 4.560 3.960 -0.000 0.000 0.223 316 G C -0.357 174.571 174.900 0.046 0.000 1.287 316 G CA 0.629 45.761 45.100 0.053 0.000 0.982 316 G HN 1.915 nan 8.290 nan 0.000 0.471 317 V N -2.282 117.661 119.914 0.049 0.000 2.960 317 V HA 1.033 5.153 4.120 -0.000 0.000 0.315 317 V C 0.157 176.247 176.094 -0.006 0.000 1.087 317 V CA -0.114 62.196 62.300 0.016 0.000 0.982 317 V CB 1.196 33.020 31.823 0.001 0.000 1.039 317 V HN 2.574 nan 8.190 nan 0.000 0.437 318 A N 2.525 125.289 122.820 -0.093 0.000 2.498 318 A HA 0.985 5.305 4.320 -0.000 0.000 0.298 318 A C -3.072 174.220 177.584 -0.487 0.000 1.075 318 A CA -1.963 49.921 52.037 -0.255 0.000 0.714 318 A CB 1.855 20.825 19.000 -0.049 0.000 1.299 318 A HN 0.780 nan 8.150 nan 0.000 0.407 319 P HA 0.114 nan 4.420 nan 0.000 0.264 319 P C -1.094 175.749 177.300 -0.761 0.000 1.193 319 P CA 0.461 62.886 63.100 -1.125 0.000 0.763 319 P CB 0.609 31.075 31.700 -2.058 0.000 0.810 320 D N 3.278 123.328 120.400 -0.583 0.000 2.443 320 D HA 0.302 4.942 4.640 -0.000 0.000 0.221 320 D C -0.491 175.596 176.300 -0.354 0.000 1.097 320 D CA -0.452 53.345 54.000 -0.338 0.000 0.865 320 D CB -0.368 40.328 40.800 -0.174 0.000 1.034 320 D HN 0.064 nan 8.370 nan 0.000 0.511 321 F N 1.656 121.559 119.950 -0.077 0.000 2.348 321 F HA 0.484 5.011 4.527 -0.000 0.000 0.308 321 F C 1.827 177.621 175.800 -0.011 0.000 1.175 321 F CA -0.098 57.886 58.000 -0.027 0.000 1.080 321 F CB 0.912 39.880 39.000 -0.053 0.000 1.341 321 F HN 0.459 nan 8.300 nan 0.000 0.518 322 G N 2.001 110.941 108.800 0.233 0.000 2.462 322 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.283 322 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.283 322 G C -0.792 174.145 174.900 0.061 0.000 1.043 322 G CA 0.284 45.451 45.100 0.112 0.000 1.300 322 G HN 0.827 nan 8.290 nan 0.000 0.518 323 N N -0.267 118.470 118.700 0.062 0.000 2.342 323 N HA 0.512 5.252 4.740 -0.000 0.000 0.128 323 N C 1.224 176.723 175.510 -0.018 0.000 1.745 323 N CA -0.248 52.796 53.050 -0.010 0.000 1.221 323 N CB 0.411 38.868 38.487 -0.051 0.000 1.349 323 N HN 0.213 nan 8.380 nan 0.000 0.294 324 R N -1.768 118.678 120.500 -0.091 0.000 2.541 324 R HA 0.339 4.679 4.340 -0.000 0.000 0.332 324 R C 0.685 176.973 176.300 -0.020 0.000 0.951 324 R CA -0.144 55.919 56.100 -0.062 0.000 1.136 324 R CB 0.134 30.384 30.300 -0.083 0.000 1.449 324 R HN 0.285 nan 8.270 nan 0.000 0.531 325 Y N 0.625 120.963 120.300 0.063 0.000 2.256 325 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 325 Y C 1.921 177.918 175.900 0.162 0.000 1.155 325 Y CA 1.181 59.337 58.100 0.093 0.000 1.203 325 Y CB 0.204 38.709 38.460 0.075 0.000 0.980 325 Y HN 0.027 nan 8.280 nan 0.000 0.530 326 L N -1.942 119.460 121.223 0.298 0.000 2.577 326 L HA 0.007 4.347 4.340 -0.000 0.000 0.225 326 L C 2.302 179.278 176.870 0.177 0.000 1.053 326 L CA 0.837 55.823 54.840 0.245 0.000 0.866 326 L CB -0.354 41.846 42.059 0.235 0.000 1.132 326 L HN 0.111 nan 8.230 nan 0.000 0.486 327 T N -3.459 111.178 114.554 0.138 0.000 3.035 327 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 327 T C 1.441 176.204 174.700 0.104 0.000 1.109 327 T CA 0.875 63.036 62.100 0.103 0.000 1.119 327 T CB 0.113 69.010 68.868 0.049 0.000 0.900 327 T HN 0.220 nan 8.240 nan 0.000 0.503 328 E N 0.774 121.044 120.200 0.117 0.000 2.228 328 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 328 E C 1.523 178.199 176.600 0.126 0.000 0.909 328 E CA 0.404 56.879 56.400 0.125 0.000 0.911 328 E CB 0.043 29.817 29.700 0.124 0.000 0.887 328 E HN 0.384 nan 8.360 nan 0.000 0.481 329 D N 0.962 121.452 120.400 0.151 0.000 2.264 329 D HA -0.074 4.565 4.640 -0.000 0.000 0.208 329 D C 1.774 178.153 176.300 0.131 0.000 0.966 329 D CA 0.559 54.653 54.000 0.157 0.000 0.864 329 D CB 0.214 41.146 40.800 0.219 0.000 0.933 329 D HN 0.140 nan 8.370 nan 0.000 0.499 330 I N 1.086 121.724 120.570 0.113 0.000 2.368 330 I HA -0.057 4.113 4.170 -0.000 0.000 0.238 330 I C -0.748 175.326 176.117 -0.071 0.000 1.076 330 I CA 0.708 62.042 61.300 0.057 0.000 1.397 330 I CB -2.276 35.783 38.000 0.098 0.000 1.141 330 I HN -0.061 nan 8.210 nan 0.000 0.430 331 P HA -0.079 nan 4.420 nan 0.000 0.219 331 P C 1.389 178.669 177.300 -0.033 0.000 1.150 331 P CA 1.373 64.329 63.100 -0.239 0.000 0.814 331 P CB -0.001 31.595 31.700 -0.174 0.000 0.787 332 M N -1.381 118.251 119.600 0.053 0.000 2.493 332 M HA 0.323 4.803 4.480 -0.000 0.000 0.244 332 M C 1.212 177.587 176.300 0.124 0.000 1.182 332 M CA 0.126 55.496 55.300 0.117 0.000 0.981 332 M CB 0.139 32.822 32.600 0.139 0.000 1.551 332 M HN -0.016 nan 8.290 nan 0.000 0.476 333 G N -0.050 108.814 108.800 0.107 0.000 2.861 333 G HA2 0.181 4.141 3.960 -0.000 0.000 0.160 333 G HA3 0.181 4.141 3.960 -0.000 0.000 0.160 333 G C 1.010 175.996 174.900 0.144 0.000 1.570 333 G CA -0.174 44.995 45.100 0.115 0.000 0.925 333 G HN 0.141 nan 8.290 nan 0.000 0.754 334 M N 0.791 120.475 119.600 0.140 0.000 2.108 334 M HA -0.083 4.397 4.480 -0.000 0.000 0.257 334 M C 2.478 178.896 176.300 0.197 0.000 1.071 334 M CA 1.486 56.901 55.300 0.192 0.000 1.093 334 M CB -0.471 32.237 32.600 0.180 0.000 1.345 334 M HN 0.190 nan 8.290 nan 0.000 0.403 335 I N -0.322 120.305 120.570 0.095 0.000 2.315 335 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 335 I C 2.405 178.585 176.117 0.105 0.000 1.117 335 I CA 1.213 62.543 61.300 0.051 0.000 1.404 335 I CB -1.203 36.737 38.000 -0.100 0.000 1.071 335 I HN 0.144 nan 8.210 nan 0.000 0.419 336 V N 0.701 120.709 119.914 0.156 0.000 2.358 336 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 336 V C 2.391 178.631 176.094 0.243 0.000 1.047 336 V CA 1.605 64.035 62.300 0.217 0.000 1.035 336 V CB -0.929 31.054 31.823 0.266 0.000 0.658 336 V HN 0.266 nan 8.190 nan 0.000 0.452 337 F N 1.823 121.839 119.950 0.112 0.000 2.171 337 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 337 F C 2.352 178.200 175.800 0.080 0.000 1.090 337 F CA 2.141 60.200 58.000 0.098 0.000 1.293 337 F CB -0.250 38.810 39.000 0.101 0.000 1.013 337 F HN 0.048 nan 8.300 nan 0.000 0.486 338 K N 0.590 120.990 120.400 -0.000 0.000 2.057 338 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 338 K C 2.324 178.857 176.600 -0.111 0.000 1.049 338 K CA 1.640 57.867 56.287 -0.101 0.000 0.931 338 K CB -1.231 31.285 32.500 0.027 0.000 0.714 338 K HN 0.293 nan 8.250 nan 0.000 0.440 339 G N -0.112 108.666 108.800 -0.036 0.000 2.422 339 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 339 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 339 G C 1.496 176.361 174.900 -0.059 0.000 1.146 339 G CA 1.078 46.161 45.100 -0.029 0.000 0.769 339 G HN 0.207 nan 8.290 nan 0.000 0.547 340 V N 1.440 121.312 119.914 -0.069 0.000 2.358 340 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 340 V C 3.294 179.294 176.094 -0.157 0.000 1.047 340 V CA 1.888 64.141 62.300 -0.077 0.000 1.035 340 V CB -0.800 31.007 31.823 -0.026 0.000 0.658 340 V HN 0.468 nan 8.190 nan 0.000 0.452 341 A N 0.008 122.653 122.820 -0.290 0.000 1.933 341 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 341 A C 2.190 179.685 177.584 -0.148 0.000 1.175 341 A CA 1.807 53.678 52.037 -0.277 0.000 0.628 341 A CB -0.530 18.223 19.000 -0.411 0.000 0.814 341 A HN 0.504 nan 8.150 nan 0.000 0.444 342 I N -0.231 120.269 120.570 -0.117 0.000 2.226 342 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 342 I C 2.927 179.011 176.117 -0.054 0.000 1.100 342 I CA 1.112 62.370 61.300 -0.070 0.000 1.374 342 I CB -0.314 37.655 38.000 -0.052 0.000 1.057 342 I HN 0.355 nan 8.210 nan 0.000 0.413 343 A N 0.469 123.257 122.820 -0.054 0.000 2.019 343 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 343 A C 2.381 179.944 177.584 -0.036 0.000 1.164 343 A CA 1.750 53.764 52.037 -0.037 0.000 0.644 343 A CB -0.565 18.418 19.000 -0.029 0.000 0.805 343 A HN 0.451 nan 8.150 nan 0.000 0.449 344 A N -1.998 120.792 122.820 -0.049 0.000 2.132 344 A HA 0.427 4.747 4.320 -0.000 0.000 0.213 344 A C 1.721 179.281 177.584 -0.039 0.000 1.154 344 A CA 1.161 53.172 52.037 -0.043 0.000 0.753 344 A CB -0.657 18.310 19.000 -0.053 0.000 0.826 344 A HN 1.875 nan 8.150 nan 0.000 0.469 345 G N -1.024 107.750 108.800 -0.043 0.000 2.171 345 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.238 345 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.238 345 G C -0.122 174.757 174.900 -0.035 0.000 1.039 345 G CA 0.128 45.207 45.100 -0.034 0.000 0.759 345 G HN 0.886 nan 8.290 nan 0.000 0.501 346 V N 0.354 120.239 119.914 -0.048 0.000 2.417 346 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 346 V C 0.770 176.837 176.094 -0.045 0.000 1.024 346 V CA -0.449 61.826 62.300 -0.042 0.000 0.861 346 V CB 1.568 33.365 31.823 -0.044 0.000 0.985 346 V HN 1.154 nan 8.190 nan 0.000 0.436 347 A N 6.004 128.808 122.820 -0.026 0.000 2.354 347 A HA 0.780 5.100 4.320 -0.000 0.000 0.269 347 A C -0.021 177.558 177.584 -0.009 0.000 1.109 347 A CA -0.253 51.773 52.037 -0.019 0.000 0.800 347 A CB 0.050 19.044 19.000 -0.011 0.000 1.045 347 A HN 1.102 nan 8.150 nan 0.000 0.489 348 I N 0.480 121.049 120.570 -0.003 0.000 2.796 348 I HA 0.344 4.514 4.170 -0.000 0.000 0.279 348 I C -2.272 173.857 176.117 0.019 0.000 1.289 348 I CA -1.838 59.475 61.300 0.022 0.000 1.021 348 I CB 1.704 39.741 38.000 0.061 0.000 1.414 348 I HN 0.348 nan 8.210 nan 0.000 0.562 349 P HA -0.090 nan 4.420 nan 0.000 0.218 349 P C 1.397 178.689 177.300 -0.013 0.000 1.149 349 P CA 1.224 64.322 63.100 -0.002 0.000 0.817 349 P CB 0.443 32.139 31.700 -0.006 0.000 0.785 350 S N -0.406 115.278 115.700 -0.026 0.000 2.371 350 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 350 S C 1.936 176.504 174.600 -0.054 0.000 1.029 350 S CA 0.782 58.948 58.200 -0.056 0.000 0.978 350 S CB -0.821 62.328 63.200 -0.085 0.000 0.833 350 S HN 0.249 nan 8.310 nan 0.000 0.466 351 N N 1.230 119.923 118.700 -0.011 0.000 2.166 351 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 351 N C 0.927 176.471 175.510 0.057 0.000 1.019 351 N CA 1.171 54.250 53.050 0.048 0.000 0.856 351 N CB -0.269 38.314 38.487 0.160 0.000 0.993 351 N HN 0.337 nan 8.380 nan 0.000 0.426 352 D N 1.022 121.447 120.400 0.041 0.000 2.144 352 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 352 D C 1.846 178.160 176.300 0.024 0.000 0.984 352 D CA 0.987 55.012 54.000 0.041 0.000 0.834 352 D CB -0.089 40.729 40.800 0.030 0.000 0.955 352 D HN 0.274 nan 8.370 nan 0.000 0.465 353 K N 0.303 120.689 120.400 -0.023 0.000 2.097 353 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 353 K C 2.152 178.678 176.600 -0.122 0.000 1.050 353 K CA 0.598 56.840 56.287 -0.074 0.000 0.938 353 K CB -0.022 32.399 32.500 -0.133 0.000 0.718 353 K HN 0.093 nan 8.250 nan 0.000 0.442 354 L N 0.527 121.674 121.223 -0.126 0.000 2.156 354 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 354 L C 2.192 179.135 176.870 0.121 0.000 1.095 354 L CA 0.666 55.458 54.840 -0.080 0.000 0.770 354 L CB -0.240 41.795 42.059 -0.039 0.000 0.914 354 L HN 0.183 nan 8.230 nan 0.000 0.439 355 I N -0.706 119.933 120.570 0.115 0.000 2.202 355 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 355 I C 2.527 178.741 176.117 0.161 0.000 1.091 355 I CA 1.113 62.506 61.300 0.154 0.000 1.368 355 I CB -0.187 37.896 38.000 0.139 0.000 1.058 355 I HN 0.246 nan 8.210 nan 0.000 0.410 356 M N -0.948 118.734 119.600 0.136 0.000 2.175 356 M HA -0.222 4.258 4.480 -0.000 0.000 0.264 356 M C 2.172 178.569 176.300 0.162 0.000 1.063 356 M CA 1.688 57.064 55.300 0.127 0.000 1.119 356 M CB -1.321 31.341 32.600 0.105 0.000 1.377 356 M HN 0.456 nan 8.290 nan 0.000 0.415 357 W N 1.059 122.371 121.300 0.020 0.000 2.409 357 W HA -0.001 4.659 4.660 -0.000 0.000 0.299 357 W C 2.437 178.996 176.519 0.067 0.000 1.203 357 W CA 2.134 59.514 57.345 0.060 0.000 1.298 357 W CB -0.215 29.296 29.460 0.085 0.000 1.127 357 W HN 0.201 nan 8.180 nan 0.000 0.528 358 A N 0.638 123.556 122.820 0.163 0.000 1.929 358 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 358 A C 1.994 179.530 177.584 -0.079 0.000 1.176 358 A CA 1.824 53.858 52.037 -0.004 0.000 0.628 358 A CB -1.128 18.015 19.000 0.238 0.000 0.816 358 A HN 0.627 nan 8.150 nan 0.000 0.444 359 Q N -0.906 118.908 119.800 0.023 0.000 2.170 359 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 359 Q C 1.778 177.714 176.000 -0.108 0.000 0.976 359 Q CA 1.453 57.268 55.803 0.020 0.000 0.858 359 Q CB -0.358 28.431 28.738 0.086 0.000 0.907 359 Q HN 0.623 nan 8.270 nan 0.000 0.433 360 E N 1.151 121.255 120.200 -0.160 0.000 2.152 360 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 360 E C 1.559 177.993 176.600 -0.277 0.000 0.983 360 E CA 0.765 57.048 56.400 -0.196 0.000 0.818 360 E CB 0.225 29.819 29.700 -0.178 0.000 0.758 360 E HN 0.273 nan 8.360 nan 0.000 0.467 361 K N 0.554 120.698 120.400 -0.426 0.000 2.217 361 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 361 K C 2.156 178.560 176.600 -0.327 0.000 1.051 361 K CA 0.862 56.827 56.287 -0.537 0.000 0.952 361 K CB -0.201 31.744 32.500 -0.925 0.000 0.736 361 K HN 0.419 nan 8.250 nan 0.000 0.453 362 I N -3.926 116.523 120.570 -0.201 0.000 3.968 362 I HA 0.322 4.492 4.170 -0.000 0.000 0.328 362 I C 0.730 176.793 176.117 -0.089 0.000 1.290 362 I CA 0.254 61.495 61.300 -0.098 0.000 1.163 362 I CB 0.200 38.188 38.000 -0.020 0.000 1.024 362 I HN 0.057 nan 8.210 nan 0.000 0.413 363 G N 2.033 110.762 108.800 -0.119 0.000 2.212 363 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.255 363 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.255 363 G C -0.133 174.690 174.900 -0.129 0.000 1.062 363 G CA -0.082 44.951 45.100 -0.111 0.000 0.815 363 G HN 0.364 nan 8.290 nan 0.000 0.497 364 K N -0.318 119.977 120.400 -0.175 0.000 2.352 364 K HA 0.735 5.055 4.320 -0.000 0.000 0.240 364 K C -0.423 175.929 176.600 -0.413 0.000 1.017 364 K CA -0.843 55.256 56.287 -0.312 0.000 0.851 364 K CB 2.307 34.582 32.500 -0.374 0.000 1.261 364 K HN 0.319 nan 8.250 nan 0.000 0.451 365 E N 0.873 120.720 120.200 -0.589 0.000 2.260 365 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 365 E C -0.849 175.441 176.600 -0.516 0.000 0.887 365 E CA -0.114 56.029 56.400 -0.428 0.000 0.777 365 E CB 0.868 30.444 29.700 -0.207 0.000 1.205 365 E HN 0.520 nan 8.360 nan 0.000 0.414 366 Y N 2.481 122.789 120.300 0.013 0.000 2.736 366 Y HA 0.290 4.840 4.550 -0.000 0.000 0.272 366 Y C 0.120 176.031 175.900 0.017 0.000 1.118 366 Y CA -0.262 57.850 58.100 0.019 0.000 1.248 366 Y CB 0.617 39.097 38.460 0.034 0.000 1.437 366 Y HN 0.370 nan 8.280 nan 0.000 0.481 367 L N 0.956 122.284 121.223 0.175 0.000 2.322 367 L HA 0.769 5.108 4.340 -0.000 0.000 0.281 367 L C -1.179 175.727 176.870 0.061 0.000 1.014 367 L CA -0.764 54.141 54.840 0.107 0.000 0.815 367 L CB 1.608 43.733 42.059 0.111 0.000 1.247 367 L HN -0.158 nan 8.230 nan 0.000 0.421 368 V N 4.283 124.222 119.914 0.042 0.000 2.569 368 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 368 V C -0.560 175.547 176.094 0.021 0.000 1.044 368 V CA -0.746 61.569 62.300 0.025 0.000 0.874 368 V CB 1.511 33.342 31.823 0.013 0.000 1.002 368 V HN 0.818 nan 8.190 nan 0.000 0.424 369 D N 4.054 124.466 120.400 0.021 0.000 2.811 369 D HA -0.209 4.431 4.640 -0.000 0.000 0.231 369 D C 1.326 177.636 176.300 0.016 0.000 1.157 369 D CA 1.892 55.902 54.000 0.017 0.000 0.716 369 D CB -0.874 39.933 40.800 0.012 0.000 1.077 369 D HN 1.525 nan 8.370 nan 0.000 0.428 370 G N -1.764 107.049 108.800 0.021 0.000 2.157 370 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.248 370 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.248 370 G C 0.297 175.206 174.900 0.015 0.000 0.979 370 G CA 0.629 45.739 45.100 0.017 0.000 0.650 370 G HN 1.187 nan 8.290 nan 0.000 0.529 371 A N -0.463 122.368 122.820 0.018 0.000 2.380 371 A HA 0.832 5.151 4.320 -0.000 0.000 0.315 371 A C 0.161 177.760 177.584 0.025 0.000 1.101 371 A CA -0.709 51.337 52.037 0.014 0.000 0.771 371 A CB 1.088 20.093 19.000 0.008 0.000 1.287 371 A HN 0.734 nan 8.150 nan 0.000 0.436 372 L N 2.380 123.616 121.223 0.021 0.000 2.423 372 L HA 0.237 4.577 4.340 -0.000 0.000 0.249 372 L C 0.810 177.696 176.870 0.027 0.000 1.276 372 L CA 0.267 55.127 54.840 0.033 0.000 1.199 372 L CB -0.373 41.700 42.059 0.023 0.000 1.407 372 L HN 0.890 nan 8.230 nan 0.000 0.410 373 T N -3.718 110.854 114.554 0.029 0.000 3.231 373 T HA 0.218 4.568 4.350 -0.000 0.000 0.292 373 T C 0.791 175.500 174.700 0.015 0.000 1.001 373 T CA -0.195 61.914 62.100 0.016 0.000 0.920 373 T CB 0.495 69.366 68.868 0.006 0.000 1.140 373 T HN 0.341 nan 8.240 nan 0.000 0.525 374 G N 1.128 109.947 108.800 0.032 0.000 2.614 374 G HA2 0.263 4.223 3.960 -0.000 0.000 0.239 374 G HA3 0.263 4.223 3.960 -0.000 0.000 0.239 374 G C 0.926 175.817 174.900 -0.014 0.000 1.240 374 G CA -0.569 44.535 45.100 0.006 0.000 0.842 374 G HN 0.175 nan 8.290 nan 0.000 0.584 375 K N -0.166 120.201 120.400 -0.055 0.000 2.103 375 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 375 K C 0.687 177.260 176.600 -0.045 0.000 1.048 375 K CA 1.512 57.766 56.287 -0.054 0.000 0.930 375 K CB 0.011 32.466 32.500 -0.075 0.000 0.716 375 K HN 0.559 nan 8.250 nan 0.000 0.444 376 D N 0.859 121.214 120.400 -0.076 0.000 2.525 376 D HA -0.022 4.618 4.640 -0.000 0.000 0.229 376 D C 1.101 177.495 176.300 0.157 0.000 1.202 376 D CA -0.025 53.968 54.000 -0.012 0.000 0.828 376 D CB 0.681 41.408 40.800 -0.122 0.000 1.008 376 D HN -0.065 nan 8.370 nan 0.000 0.493 377 V N 1.163 121.156 119.914 0.132 0.000 2.720 377 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 377 V C 2.128 178.273 176.094 0.084 0.000 1.082 377 V CA 1.902 64.299 62.300 0.162 0.000 1.101 377 V CB -0.118 31.758 31.823 0.089 0.000 0.693 377 V HN 0.256 nan 8.190 nan 0.000 0.479 378 A N -0.360 122.491 122.820 0.052 0.000 2.206 378 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 378 A C 2.031 179.636 177.584 0.035 0.000 1.158 378 A CA 1.357 53.398 52.037 0.008 0.000 0.761 378 A CB -0.596 18.405 19.000 0.001 0.000 0.801 378 A HN 0.690 nan 8.150 nan 0.000 0.473 379 T N -2.220 112.390 114.554 0.094 0.000 3.163 379 T HA 0.209 4.559 4.350 -0.000 0.000 0.252 379 T C 0.751 175.518 174.700 0.112 0.000 1.056 379 T CA 0.523 62.694 62.100 0.118 0.000 0.947 379 T CB -0.714 68.243 68.868 0.150 0.000 1.016 379 T HN 0.466 nan 8.240 nan 0.000 0.554 380 T N -0.780 113.815 114.554 0.067 0.000 2.889 380 T HA 0.554 4.904 4.350 -0.000 0.000 0.278 380 T C 0.467 175.215 174.700 0.079 0.000 0.995 380 T CA -1.136 60.986 62.100 0.036 0.000 0.966 380 T CB 1.842 70.684 68.868 -0.043 0.000 1.237 380 T HN 0.078 nan 8.240 nan 0.000 0.591 381 R N -0.485 120.103 120.500 0.146 0.000 2.577 381 R HA 0.300 4.640 4.340 -0.000 0.000 0.344 381 R C 0.394 176.902 176.300 0.347 0.000 1.037 381 R CA -0.411 55.877 56.100 0.314 0.000 1.102 381 R CB -0.377 30.145 30.300 0.370 0.000 1.313 381 R HN 0.853 nan 8.270 nan 0.000 0.561 382 C N 0.154 119.550 119.300 0.161 0.000 2.657 382 C HA 0.219 4.679 4.460 -0.000 0.000 0.420 382 C C -0.585 174.459 174.990 0.091 0.000 1.323 382 C CA -1.686 57.409 59.018 0.128 0.000 1.894 382 C CB 0.946 28.713 27.740 0.046 0.000 2.681 382 C HN 0.235 nan 8.230 nan 0.000 0.613 383 P HA -0.155 nan 4.420 nan 0.000 0.217 383 P C 1.248 178.558 177.300 0.016 0.000 1.148 383 P CA 1.775 64.790 63.100 -0.141 0.000 0.828 383 P CB 0.062 31.489 31.700 -0.455 0.000 0.783 384 Q N -0.724 119.054 119.800 -0.036 0.000 2.291 384 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 384 Q C 2.410 178.344 176.000 -0.111 0.000 0.970 384 Q CA 0.840 56.609 55.803 -0.056 0.000 0.876 384 Q CB -0.692 28.018 28.738 -0.046 0.000 0.935 384 Q HN 0.176 nan 8.270 nan 0.000 0.455 385 R N -0.385 120.006 120.500 -0.182 0.000 2.152 385 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 385 R C 0.561 176.608 176.300 -0.421 0.000 1.117 385 R CA 1.192 57.090 56.100 -0.338 0.000 0.981 385 R CB 0.106 30.105 30.300 -0.501 0.000 0.870 385 R HN 0.367 nan 8.270 nan 0.000 0.451 386 Y N -1.402 118.835 120.300 -0.105 0.000 2.458 386 Y HA 0.302 4.852 4.550 -0.000 0.000 0.256 386 Y C 1.400 177.001 175.900 -0.497 0.000 1.159 386 Y CA 0.374 58.333 58.100 -0.234 0.000 1.261 386 Y CB 0.800 39.172 38.460 -0.147 0.000 1.119 386 Y HN 0.286 nan 8.280 nan 0.000 0.524 387 G N -0.275 108.360 108.800 -0.274 0.000 2.141 387 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 387 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 387 G C -0.368 174.327 174.900 -0.340 0.000 0.984 387 G CA -0.526 44.392 45.100 -0.304 0.000 0.660 387 G HN 0.148 nan 8.290 nan 0.000 0.525 388 F N 1.463 121.393 119.950 -0.034 0.000 2.368 388 F HA 0.439 4.966 4.527 -0.000 0.000 0.362 388 F C 1.133 176.878 175.800 -0.091 0.000 1.137 388 F CA -0.840 57.115 58.000 -0.074 0.000 1.161 388 F CB 0.604 39.519 39.000 -0.141 0.000 1.265 388 F HN 0.090 nan 8.300 nan 0.000 0.530 389 N N -0.124 118.626 118.700 0.082 0.000 2.250 389 N HA 0.022 4.762 4.740 -0.000 0.000 0.190 389 N C 0.248 175.770 175.510 0.020 0.000 1.116 389 N CA 0.154 53.218 53.050 0.023 0.000 0.881 389 N CB 0.545 39.029 38.487 -0.004 0.000 1.006 389 N HN 0.536 nan 8.380 nan 0.000 0.491 390 T N -2.811 111.767 114.554 0.040 0.000 2.942 390 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 390 T C 1.002 175.720 174.700 0.030 0.000 1.044 390 T CA -0.789 61.325 62.100 0.024 0.000 1.023 390 T CB 1.484 70.362 68.868 0.018 0.000 1.123 390 T HN -0.157 nan 8.240 nan 0.000 0.512 391 L N 0.117 121.353 121.223 0.020 0.000 2.131 391 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 391 L C 2.439 179.338 176.870 0.048 0.000 1.092 391 L CA 1.639 56.496 54.840 0.029 0.000 0.759 391 L CB -0.515 41.553 42.059 0.015 0.000 0.903 391 L HN 0.827 nan 8.230 nan 0.000 0.435 392 D N -0.081 120.345 120.400 0.044 0.000 2.117 392 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 392 D C 2.159 178.497 176.300 0.063 0.000 0.982 392 D CA 1.247 55.280 54.000 0.054 0.000 0.828 392 D CB 0.180 41.008 40.800 0.046 0.000 0.967 392 D HN 0.252 nan 8.370 nan 0.000 0.464 393 A N -0.140 122.723 122.820 0.071 0.000 1.969 393 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 393 A C 2.291 179.855 177.584 -0.034 0.000 1.169 393 A CA 0.779 52.871 52.037 0.092 0.000 0.635 393 A CB -0.645 18.480 19.000 0.208 0.000 0.810 393 A HN 0.344 nan 8.150 nan 0.000 0.445 394 I N -0.531 120.039 120.570 0.000 0.000 2.315 394 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 394 I C 2.300 178.537 176.117 0.200 0.000 1.117 394 I CA 1.010 62.329 61.300 0.032 0.000 1.404 394 I CB -0.160 37.892 38.000 0.087 0.000 1.071 394 I HN 0.288 nan 8.210 nan 0.000 0.419 395 L N -0.314 121.012 121.223 0.171 0.000 2.095 395 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 395 L C 2.637 179.576 176.870 0.115 0.000 1.080 395 L CA 1.798 56.780 54.840 0.236 0.000 0.759 395 L CB -0.637 41.537 42.059 0.192 0.000 0.914 395 L HN 0.387 nan 8.230 nan 0.000 0.439 396 T N -4.807 109.772 114.554 0.042 0.000 3.042 396 T HA 0.226 4.576 4.350 -0.000 0.000 0.245 396 T C 1.470 176.141 174.700 -0.049 0.000 1.029 396 T CA 0.592 62.694 62.100 0.003 0.000 1.120 396 T CB 0.626 69.513 68.868 0.032 0.000 0.917 396 T HN 0.372 nan 8.240 nan 0.000 0.467 397 G N 1.379 110.124 108.800 -0.091 0.000 2.141 397 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.231 397 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.231 397 G C -0.192 174.767 174.900 0.098 0.000 0.984 397 G CA 0.001 45.025 45.100 -0.127 0.000 0.660 397 G HN 0.696 nan 8.290 nan 0.000 0.525 398 K N 0.324 120.791 120.400 0.111 0.000 2.221 398 K HA 0.579 4.899 4.320 -0.000 0.000 0.258 398 K C 0.056 176.760 176.600 0.172 0.000 0.944 398 K CA -0.674 55.700 56.287 0.144 0.000 0.823 398 K CB 1.592 34.153 32.500 0.103 0.000 1.113 398 K HN 0.141 nan 8.250 nan 0.000 0.431 399 K N 1.422 121.917 120.400 0.159 0.000 2.156 399 K HA 0.218 4.538 4.320 -0.000 0.000 0.254 399 K C -0.747 175.868 176.600 0.025 0.000 0.950 399 K CA -0.882 55.452 56.287 0.077 0.000 0.849 399 K CB 1.266 33.757 32.500 -0.016 0.000 1.100 399 K HN 0.491 nan 8.250 nan 0.000 0.434 400 H N 1.164 120.151 119.070 -0.138 0.000 2.582 400 H HA 0.189 4.745 4.556 -0.000 0.000 0.345 400 H C -1.033 174.045 175.328 -0.416 0.000 1.104 400 H CA 0.220 56.176 56.048 -0.154 0.000 1.390 400 H CB 0.538 30.225 29.762 -0.125 0.000 1.461 400 H HN 0.465 nan 8.280 nan 0.000 0.551 401 H N 2.606 121.220 119.070 -0.761 0.000 2.637 401 H HA 0.287 4.843 4.556 -0.000 0.000 0.363 401 H C -0.300 174.599 175.328 -0.716 0.000 1.131 401 H CA -0.829 54.852 56.048 -0.611 0.000 1.183 401 H CB 0.826 30.352 29.762 -0.394 0.000 1.637 401 H HN 0.656 nan 8.280 nan 0.000 0.531 402 H N 1.617 120.589 119.070 -0.164 0.000 2.505 402 H HA 0.278 4.834 4.556 -0.000 0.000 0.355 402 H C -0.055 175.134 175.328 -0.232 0.000 1.179 402 H CA 0.005 56.004 56.048 -0.082 0.000 1.343 402 H CB 0.903 30.679 29.762 0.024 0.000 1.501 402 H HN 0.610 nan 8.280 nan 0.000 0.569 403 H N 1.002 120.182 119.070 0.183 0.000 2.589 403 H HA 0.110 4.666 4.556 -0.000 0.000 0.351 403 H C 0.491 175.880 175.328 0.101 0.000 1.074 403 H CA -0.540 55.570 56.048 0.103 0.000 1.203 403 H CB 1.854 31.630 29.762 0.024 0.000 1.558 403 H HN 0.755 nan 8.280 nan 0.000 0.522 404 H N 0.000 119.162 119.070 0.154 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 404 H CA 0.000 56.104 56.048 0.093 0.000 1.023 404 H CB 0.000 29.797 29.762 0.059 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496