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 1xkh_1_A DATA FIRST_RESID 129 DATA SEQUENCE ATXITSNQLG TITEDSGSYT PGTIATATRL VLTPRETPQS ITVVTRQNXD DATA SEQUENCE DFGLNNIDDV XRHTPGITVS AYDTDRNNYY ARGFSINNFQ YDGIPSTARN DATA SEQUENCE VGYSAGNTLS DXAIYDRVEV LKGATGLLTG AGSLGATINL IRKKPTHEFK DATA SEQUENCE GHVELGAGSW DNYRSELDVS GPLTESGNVR GRAVAAYQDK HSFXDHYERK DATA SEQUENCE TSVYYGILEF DLNPDTXLTV GADYQDNDPK GSGWSGSFPL FDSQGNRNDV DATA SEQUENCE SRSFNNGAKW SSWEQYTRTV FANLEHNFAN GWVGKVQLDH KINGYHAPLG DATA SEQUENCE AIXGDWPAPD NSAKIVAQKY TGETKSNSLD IYLTGPFQFL GREHELVVGT DATA SEQUENCE SASFSHWEGK SYWNLRNYDN TTDDFINWDG DIGKPDWGTP SQYIDDKTRQ DATA SEQUENCE LGSYXTARFN VTDDLNLFLG GRVVDYRVTG LNPTIRESGR FIPYVGAVYD DATA SEQUENCE LNDTYSVYAS YTDIFXPQDS WYRDSSNKLL EPDEGQNYEI GIKGEYLDGR DATA SEQUENCE LNTSLAYFEI HEENRAEEDA LYNSKPTNPA ITYAYKGIKA KTKGYEAEIS DATA SEQUENCE GELAPGWQVQ AGYTHKIIRD DSGKKVSTWE PQDQLSLYTS YKFKGALDKL DATA SEQUENCE TVGGGARWQG KSWQXVYNNP RSRWEKFSQE DYWLVDLXAR YQITDKLSAS DATA SEQUENCE VNVNNVFDKT YYTNIGFYTS ASYGDPRNLX FSTRWDF 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 129 A HA 0.000 nan 4.320 nan 0.000 0.244 129 A C 0.000 177.583 177.584 -0.002 0.000 1.274 129 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 129 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 133 T N -0.204 114.374 114.554 0.041 0.000 3.040 133 T HA 0.110 4.463 4.350 0.005 0.000 0.250 133 T C 1.047 175.770 174.700 0.038 0.000 1.058 133 T CA 0.397 62.523 62.100 0.044 0.000 0.988 133 T CB 0.193 69.079 68.868 0.031 0.000 0.993 133 T HN 0.653 nan 8.240 nan 0.000 0.519 134 S N 2.169 117.891 115.700 0.036 0.000 2.690 134 S HA 0.692 5.165 4.470 0.005 0.000 0.285 134 S C -0.055 174.566 174.600 0.036 0.000 1.135 134 S CA -0.728 57.491 58.200 0.031 0.000 1.020 134 S CB 1.309 64.525 63.200 0.027 0.000 1.159 134 S HN 0.672 nan 8.310 nan 0.000 0.534 135 N N -1.931 116.789 118.700 0.034 0.000 3.547 135 N HA 0.151 4.894 4.740 0.005 0.000 0.347 135 N C 0.716 176.253 175.510 0.046 0.000 1.533 135 N CA -0.486 52.587 53.050 0.039 0.000 0.848 135 N CB 0.115 38.621 38.487 0.031 0.000 2.112 135 N HN 0.533 nan 8.380 nan 0.000 0.527 136 Q N 0.497 120.331 119.800 0.057 0.000 2.016 136 Q HA -0.035 4.307 4.340 0.005 0.000 0.200 136 Q C 1.688 177.729 176.000 0.068 0.000 0.978 136 Q CA 1.692 57.547 55.803 0.086 0.000 0.833 136 Q CB -0.646 28.162 28.738 0.117 0.000 0.895 136 Q HN 0.725 nan 8.270 nan 0.000 0.427 137 L N 0.322 121.573 121.223 0.046 0.000 2.291 137 L HA 0.131 4.474 4.340 0.005 0.000 0.214 137 L C 1.055 177.928 176.870 0.004 0.000 1.120 137 L CA 0.702 55.553 54.840 0.019 0.000 0.799 137 L CB -0.498 41.568 42.059 0.010 0.000 0.925 137 L HN 0.502 nan 8.230 nan 0.000 0.446 138 G N -0.489 108.319 108.800 0.013 0.000 2.465 138 G HA2 -0.121 3.842 3.960 0.005 0.000 0.681 138 G HA3 -0.121 3.842 3.960 0.005 0.000 0.681 138 G C -0.257 174.649 174.900 0.010 0.000 1.340 138 G CA -0.484 44.620 45.100 0.008 0.000 0.884 138 G HN -0.024 nan 8.290 nan 0.000 0.650 139 T N 1.022 115.583 114.554 0.013 0.000 2.830 139 T HA 0.187 4.540 4.350 0.005 0.000 0.282 139 T C 1.359 176.067 174.700 0.013 0.000 1.024 139 T CA 0.820 62.930 62.100 0.016 0.000 1.144 139 T CB -0.456 68.421 68.868 0.016 0.000 1.035 139 T HN 0.759 nan 8.240 nan 0.000 0.507 140 I N 4.279 124.858 120.570 0.016 0.000 3.138 140 I HA 0.178 4.351 4.170 0.005 0.000 0.288 140 I C 1.896 178.022 176.117 0.016 0.000 1.148 140 I CA -0.152 61.157 61.300 0.014 0.000 1.315 140 I CB 0.818 38.826 38.000 0.014 0.000 1.426 140 I HN 0.896 nan 8.210 nan 0.000 0.615 141 T N -2.713 111.851 114.554 0.017 0.000 2.975 141 T HA 0.063 4.416 4.350 0.005 0.000 0.257 141 T C 1.168 175.880 174.700 0.020 0.000 1.003 141 T CA -0.260 61.853 62.100 0.022 0.000 0.932 141 T CB -0.066 68.817 68.868 0.025 0.000 1.087 141 T HN 0.633 nan 8.240 nan 0.000 0.512 142 E N 1.113 121.319 120.200 0.010 0.000 2.501 142 E HA -0.111 4.242 4.350 0.005 0.000 0.203 142 E C 0.578 177.168 176.600 -0.016 0.000 1.072 142 E CA 0.736 57.134 56.400 -0.004 0.000 0.885 142 E CB 0.043 29.737 29.700 -0.010 0.000 0.813 142 E HN 0.597 nan 8.360 nan 0.000 0.556 143 D N -1.255 119.143 120.400 -0.003 0.000 3.066 143 D HA 0.110 4.753 4.640 0.005 0.000 0.225 143 D C -0.463 175.839 176.300 0.004 0.000 1.397 143 D CA -0.080 53.917 54.000 -0.006 0.000 1.344 143 D CB 0.438 41.237 40.800 -0.001 0.000 0.934 143 D HN -0.194 nan 8.370 nan 0.000 0.202 144 S N 0.930 116.637 115.700 0.011 0.000 3.364 144 S HA 0.133 4.606 4.470 0.005 0.000 0.398 144 S C 0.744 175.360 174.600 0.026 0.000 1.011 144 S CA 0.280 58.489 58.200 0.016 0.000 1.756 144 S CB -0.562 62.651 63.200 0.021 0.000 1.100 144 S HN 0.425 nan 8.310 nan 0.000 0.613 145 G N 2.854 111.662 108.800 0.014 0.000 2.990 145 G HA2 0.211 4.174 3.960 0.005 0.000 0.256 145 G HA3 0.211 4.174 3.960 0.005 0.000 0.256 145 G C 0.071 174.971 174.900 0.000 0.000 0.798 145 G CA -0.206 44.906 45.100 0.020 0.000 2.012 145 G HN 0.546 nan 8.290 nan 0.000 0.598 146 S N -0.058 115.670 115.700 0.046 0.000 2.659 146 S HA 0.374 4.847 4.470 0.005 0.000 0.312 146 S C 0.843 175.546 174.600 0.172 0.000 1.114 146 S CA -0.730 57.491 58.200 0.036 0.000 1.063 146 S CB 0.509 63.727 63.200 0.031 0.000 0.996 146 S HN 0.321 nan 8.310 nan 0.000 0.478 147 Y N 2.437 122.761 120.300 0.041 0.000 2.365 147 Y HA -0.041 4.512 4.550 0.005 0.000 0.287 147 Y C 1.954 177.863 175.900 0.014 0.000 1.162 147 Y CA 0.734 58.855 58.100 0.034 0.000 1.260 147 Y CB -0.932 37.558 38.460 0.050 0.000 0.976 147 Y HN 0.475 nan 8.280 nan 0.000 0.548 148 T N 2.716 117.369 114.554 0.165 0.000 2.910 148 T HA 0.225 4.578 4.350 0.005 0.000 0.293 148 T C -2.158 172.579 174.700 0.061 0.000 1.015 148 T CA -1.743 60.411 62.100 0.090 0.000 1.094 148 T CB 1.039 69.948 68.868 0.068 0.000 0.968 148 T HN -0.055 nan 8.240 nan 0.000 0.521 149 P HA 0.337 nan 4.420 nan 0.000 0.276 149 P C 0.398 177.706 177.300 0.013 0.000 1.261 149 P CA -0.358 62.750 63.100 0.014 0.000 0.800 149 P CB 1.052 32.747 31.700 -0.008 0.000 1.066 150 G N -0.174 108.630 108.800 0.007 0.000 2.808 150 G HA2 0.224 4.187 3.960 0.005 0.000 0.210 150 G HA3 0.224 4.187 3.960 0.005 0.000 0.210 150 G C -0.094 174.806 174.900 0.001 0.000 1.177 150 G CA 0.471 45.576 45.100 0.008 0.000 0.853 150 G HN 0.779 nan 8.290 nan 0.000 0.625 151 T N -0.925 113.626 114.554 -0.005 0.000 3.237 151 T HA 0.559 4.912 4.350 0.005 0.000 0.319 151 T C -0.834 173.853 174.700 -0.021 0.000 1.037 151 T CA -0.688 61.407 62.100 -0.009 0.000 1.048 151 T CB 1.198 70.067 68.868 0.001 0.000 1.081 151 T HN 0.762 nan 8.240 nan 0.000 0.455 152 I N 0.987 121.535 120.570 -0.037 0.000 2.389 152 I HA 0.834 5.007 4.170 0.005 0.000 0.288 152 I C 0.704 176.779 176.117 -0.069 0.000 0.999 152 I CA -1.364 59.902 61.300 -0.056 0.000 1.129 152 I CB 1.691 39.645 38.000 -0.076 0.000 1.288 152 I HN 0.704 nan 8.210 nan 0.000 0.444 153 A N 3.644 126.422 122.820 -0.070 0.000 2.275 153 A HA 0.051 4.374 4.320 0.005 0.000 0.212 153 A C 1.845 179.343 177.584 -0.143 0.000 1.201 153 A CA 0.664 52.647 52.037 -0.091 0.000 0.843 153 A CB -0.402 18.558 19.000 -0.067 0.000 0.873 153 A HN 0.861 nan 8.150 nan 0.000 0.492 154 T N -0.701 113.771 114.554 -0.137 0.000 2.996 154 T HA -0.054 4.299 4.350 0.005 0.000 0.271 154 T C 1.679 176.247 174.700 -0.220 0.000 1.126 154 T CA 1.830 63.830 62.100 -0.166 0.000 1.103 154 T CB -0.320 68.459 68.868 -0.147 0.000 0.870 154 T HN 0.553 nan 8.240 nan 0.000 0.528 155 A N 0.389 123.071 122.820 -0.230 0.000 1.887 155 A HA 0.172 4.495 4.320 0.005 0.000 0.210 155 A C 2.255 179.594 177.584 -0.409 0.000 1.221 155 A CA 1.323 53.177 52.037 -0.305 0.000 0.635 155 A CB -0.244 18.599 19.000 -0.261 0.000 0.881 155 A HN 0.591 nan 8.150 nan 0.000 0.456 156 T N -5.527 108.841 114.554 -0.311 0.000 3.145 156 T HA 0.382 4.735 4.350 0.005 0.000 0.281 156 T C 0.607 175.157 174.700 -0.251 0.000 1.003 156 T CA 0.502 62.424 62.100 -0.297 0.000 0.901 156 T CB 0.285 69.086 68.868 -0.112 0.000 1.112 156 T HN 0.372 nan 8.240 nan 0.000 0.535 157 R N -1.087 119.246 120.500 -0.279 0.000 4.016 157 R HA -0.122 4.221 4.340 0.005 0.000 0.385 157 R C -0.920 175.263 176.300 -0.194 0.000 1.158 157 R CA 0.643 56.552 56.100 -0.319 0.000 1.117 157 R CB -2.035 27.962 30.300 -0.505 0.000 1.635 157 R HN 0.454 nan 8.270 nan 0.000 0.560 158 L N 0.192 121.353 121.223 -0.104 0.000 2.298 158 L HA 0.396 4.739 4.340 0.005 0.000 0.284 158 L C -0.114 176.751 176.870 -0.009 0.000 1.013 158 L CA -0.417 54.410 54.840 -0.023 0.000 0.824 158 L CB 1.641 43.716 42.059 0.028 0.000 1.221 158 L HN -0.007 nan 8.230 nan 0.000 0.418 159 V N 6.930 126.846 119.914 0.004 0.000 2.681 159 V HA 0.159 4.282 4.120 0.005 0.000 0.306 159 V C -0.433 175.672 176.094 0.018 0.000 1.077 159 V CA 0.624 62.928 62.300 0.007 0.000 1.224 159 V CB 0.087 31.921 31.823 0.018 0.000 0.879 159 V HN 0.668 nan 8.190 nan 0.000 0.494 160 L N 5.014 126.243 121.223 0.010 0.000 2.653 160 L HA 0.501 4.844 4.340 0.005 0.000 0.257 160 L C 0.177 177.049 176.870 0.004 0.000 0.969 160 L CA -0.343 54.512 54.840 0.025 0.000 0.869 160 L CB 2.135 44.225 42.059 0.051 0.000 1.439 160 L HN 0.737 nan 8.230 nan 0.000 0.414 161 T N -2.392 112.168 114.554 0.009 0.000 2.689 161 T HA 0.334 4.687 4.350 0.005 0.000 0.308 161 T C -2.089 172.598 174.700 -0.022 0.000 1.021 161 T CA -1.060 61.037 62.100 -0.004 0.000 0.973 161 T CB 0.635 69.504 68.868 0.001 0.000 1.113 161 T HN 0.420 nan 8.240 nan 0.000 0.522 162 P HA 0.090 nan 4.420 nan 0.000 0.215 162 P C 1.802 179.054 177.300 -0.080 0.000 1.157 162 P CA 0.621 63.683 63.100 -0.063 0.000 0.856 162 P CB -0.016 31.655 31.700 -0.049 0.000 0.786 163 R N 0.773 121.244 120.500 -0.048 0.000 2.105 163 R HA -0.168 4.175 4.340 0.005 0.000 0.239 163 R C 1.719 178.014 176.300 -0.007 0.000 1.135 163 R CA 1.586 57.663 56.100 -0.039 0.000 0.967 163 R CB -0.434 29.856 30.300 -0.018 0.000 0.861 163 R HN 0.213 nan 8.270 nan 0.000 0.442 164 E N -0.397 119.817 120.200 0.022 0.000 2.516 164 E HA -0.028 4.325 4.350 0.005 0.000 0.199 164 E C -0.313 176.363 176.600 0.126 0.000 1.069 164 E CA 0.422 56.879 56.400 0.094 0.000 0.876 164 E CB 0.365 30.119 29.700 0.091 0.000 0.843 164 E HN 0.169 nan 8.360 nan 0.000 0.530 165 T N 2.764 117.310 114.554 -0.014 0.000 2.753 165 T HA 0.137 4.490 4.350 0.005 0.000 0.297 165 T C -1.953 172.605 174.700 -0.237 0.000 0.981 165 T CA -1.464 60.561 62.100 -0.125 0.000 0.956 165 T CB 1.557 70.339 68.868 -0.142 0.000 0.936 165 T HN 0.011 nan 8.240 nan 0.000 0.463 166 P HA 0.101 nan 4.420 nan 0.000 0.255 166 P C -0.223 177.119 177.300 0.070 0.000 1.427 166 P CA 0.035 63.088 63.100 -0.078 0.000 0.863 166 P CB 0.469 32.157 31.700 -0.021 0.000 1.444 167 Q N -0.878 118.861 119.800 -0.102 0.000 2.433 167 Q HA 0.405 4.748 4.340 0.005 0.000 0.279 167 Q C -0.426 175.552 176.000 -0.036 0.000 1.105 167 Q CA -0.864 54.972 55.803 0.055 0.000 0.815 167 Q CB 1.954 30.690 28.738 -0.003 0.000 1.403 167 Q HN -0.154 nan 8.270 nan 0.000 0.435 168 S N 1.259 117.006 115.700 0.079 0.000 2.531 168 S HA 0.332 4.805 4.470 0.005 0.000 0.279 168 S C -0.484 174.076 174.600 -0.066 0.000 1.305 168 S CA -0.124 58.093 58.200 0.030 0.000 1.058 168 S CB 0.100 63.341 63.200 0.068 0.000 0.899 168 S HN 0.332 nan 8.310 nan 0.000 0.493 169 I N 3.426 123.945 120.570 -0.085 0.000 2.865 169 I HA 0.458 4.631 4.170 0.005 0.000 0.302 169 I C -0.440 175.627 176.117 -0.083 0.000 1.140 169 I CA -0.367 60.872 61.300 -0.101 0.000 1.021 169 I CB 2.316 40.248 38.000 -0.115 0.000 1.233 169 I HN 0.553 nan 8.210 nan 0.000 0.427 170 T N 3.742 118.239 114.554 -0.096 0.000 3.172 170 T HA 0.506 4.859 4.350 0.005 0.000 0.320 170 T C -1.237 173.401 174.700 -0.103 0.000 1.085 170 T CA -0.463 61.586 62.100 -0.086 0.000 1.052 170 T CB 2.287 71.099 68.868 -0.093 0.000 1.107 170 T HN 0.426 nan 8.240 nan 0.000 0.458 171 V N 3.479 123.341 119.914 -0.087 0.000 2.841 171 V HA 0.770 4.893 4.120 0.005 0.000 0.310 171 V C -1.266 174.770 176.094 -0.096 0.000 1.090 171 V CA -0.559 61.682 62.300 -0.098 0.000 0.930 171 V CB 2.082 33.856 31.823 -0.082 0.000 1.014 171 V HN 0.705 nan 8.190 nan 0.000 0.425 172 V N 6.098 125.940 119.914 -0.121 0.000 2.364 172 V HA 0.385 4.508 4.120 0.005 0.000 0.272 172 V C 0.816 176.847 176.094 -0.105 0.000 1.036 172 V CA 0.400 62.617 62.300 -0.139 0.000 0.880 172 V CB 1.307 33.024 31.823 -0.177 0.000 0.991 172 V HN 1.105 nan 8.190 nan 0.000 0.460 173 T N 4.200 118.707 114.554 -0.078 0.000 2.698 173 T HA 0.159 4.512 4.350 0.005 0.000 0.295 173 T C 1.219 175.904 174.700 -0.025 0.000 1.007 173 T CA 0.051 62.137 62.100 -0.022 0.000 0.980 173 T CB 0.889 69.786 68.868 0.048 0.000 1.036 173 T HN 0.691 nan 8.240 nan 0.000 0.526 174 R N 0.217 120.726 120.500 0.014 0.000 2.080 174 R HA 0.103 4.446 4.340 0.005 0.000 0.222 174 R C 2.328 178.655 176.300 0.044 0.000 1.107 174 R CA 1.490 57.601 56.100 0.018 0.000 0.980 174 R CB -0.750 29.564 30.300 0.024 0.000 0.879 174 R HN 0.619 nan 8.270 nan 0.000 0.439 175 Q N 0.734 120.591 119.800 0.095 0.000 2.439 175 Q HA -0.068 4.275 4.340 0.005 0.000 0.211 175 Q C 0.094 176.253 176.000 0.265 0.000 0.978 175 Q CA 0.858 56.759 55.803 0.162 0.000 0.897 175 Q CB -0.430 28.423 28.738 0.190 0.000 0.956 175 Q HN 0.230 nan 8.270 nan 0.000 0.483 179 D N 0.864 121.315 120.400 0.084 0.000 2.154 179 D HA -0.163 4.480 4.640 0.005 0.000 0.190 179 D C 1.531 177.727 176.300 -0.174 0.000 1.003 179 D CA 1.386 55.380 54.000 -0.010 0.000 0.849 179 D CB -0.352 40.520 40.800 0.119 0.000 0.942 179 D HN 0.235 nan 8.370 nan 0.000 0.446 180 F N -0.037 119.870 119.950 -0.072 0.000 2.731 180 F HA 0.289 4.819 4.527 0.005 0.000 0.304 180 F C 1.617 177.325 175.800 -0.153 0.000 1.133 180 F CA 0.141 58.071 58.000 -0.117 0.000 1.380 180 F CB -0.208 38.667 39.000 -0.209 0.000 1.079 180 F HN -0.061 nan 8.300 nan 0.000 0.550 181 G N 1.626 110.428 108.800 0.004 0.000 2.371 181 G HA2 -0.301 3.662 3.960 0.005 0.000 0.299 181 G HA3 -0.301 3.662 3.960 0.005 0.000 0.299 181 G C 0.044 174.914 174.900 -0.050 0.000 1.014 181 G CA -0.271 44.819 45.100 -0.017 0.000 1.097 181 G HN 0.371 nan 8.290 nan 0.000 0.512 182 L N 0.617 121.783 121.223 -0.095 0.000 2.358 182 L HA 0.194 4.537 4.340 0.005 0.000 0.274 182 L C 1.324 178.153 176.870 -0.069 0.000 1.136 182 L CA -0.880 53.863 54.840 -0.161 0.000 0.970 182 L CB 0.055 41.956 42.059 -0.264 0.000 1.314 182 L HN 0.211 nan 8.230 nan 0.000 0.427 183 N N 2.299 120.984 118.700 -0.024 0.000 2.085 183 N HA -0.103 4.640 4.740 0.005 0.000 0.191 183 N C 0.647 176.171 175.510 0.023 0.000 1.058 183 N CA 0.920 53.979 53.050 0.015 0.000 0.849 183 N CB -0.221 38.291 38.487 0.041 0.000 1.038 183 N HN 0.627 nan 8.380 nan 0.000 0.434 184 N N 0.656 119.374 118.700 0.029 0.000 2.408 184 N HA 0.038 4.781 4.740 0.005 0.000 0.260 184 N C 1.177 176.694 175.510 0.012 0.000 1.242 184 N CA -0.498 52.575 53.050 0.039 0.000 0.959 184 N CB 0.886 39.405 38.487 0.053 0.000 1.201 184 N HN -0.001 nan 8.380 nan 0.000 0.511 185 I N 0.103 120.682 120.570 0.015 0.000 2.208 185 I HA -0.273 3.900 4.170 0.005 0.000 0.245 185 I C 0.717 176.815 176.117 -0.032 0.000 1.097 185 I CA 1.700 62.982 61.300 -0.030 0.000 1.363 185 I CB -0.861 37.131 38.000 -0.014 0.000 1.051 185 I HN 0.624 nan 8.210 nan 0.000 0.413 186 D N 1.153 121.591 120.400 0.063 0.000 2.154 186 D HA -0.254 4.389 4.640 0.005 0.000 0.190 186 D C 1.431 177.735 176.300 0.007 0.000 1.003 186 D CA 1.744 55.804 54.000 0.101 0.000 0.849 186 D CB -0.484 40.401 40.800 0.142 0.000 0.942 186 D HN 0.430 nan 8.370 nan 0.000 0.446 187 D N 0.381 120.781 120.400 -0.000 0.000 2.420 187 D HA -0.058 4.585 4.640 0.005 0.000 0.233 187 D C 0.585 176.790 176.300 -0.157 0.000 1.017 187 D CA 0.248 54.218 54.000 -0.050 0.000 0.951 187 D CB 0.362 41.124 40.800 -0.062 0.000 0.877 187 D HN 0.085 nan 8.370 nan 0.000 0.528 191 H N 0.992 119.945 119.070 -0.194 0.000 2.539 191 H HA 0.202 4.761 4.556 0.005 0.000 0.269 191 H C -0.131 175.079 175.328 -0.198 0.000 0.980 191 H CA 0.495 56.364 56.048 -0.299 0.000 1.152 191 H CB 0.705 30.081 29.762 -0.643 0.000 1.407 191 H HN 0.003 nan 8.280 nan 0.000 0.564 192 T N 4.094 118.599 114.554 -0.083 0.000 2.913 192 T HA 0.145 4.498 4.350 0.005 0.000 0.297 192 T C -2.214 172.441 174.700 -0.074 0.000 1.029 192 T CA -1.239 60.794 62.100 -0.112 0.000 1.104 192 T CB 1.749 70.508 68.868 -0.181 0.000 0.964 192 T HN 0.208 nan 8.240 nan 0.000 0.532 193 P HA 0.422 nan 4.420 nan 0.000 0.294 193 P C 0.655 177.896 177.300 -0.098 0.000 1.294 193 P CA -0.252 62.813 63.100 -0.059 0.000 0.827 193 P CB 1.376 33.061 31.700 -0.025 0.000 0.992 194 G N 2.711 111.436 108.800 -0.124 0.000 2.213 194 G HA2 -0.178 3.785 3.960 0.005 0.000 0.226 194 G HA3 -0.178 3.785 3.960 0.005 0.000 0.226 194 G C -0.036 174.762 174.900 -0.170 0.000 0.992 194 G CA -0.236 44.772 45.100 -0.152 0.000 0.632 194 G HN 0.493 nan 8.290 nan 0.000 0.511 195 I N 1.817 122.293 120.570 -0.156 0.000 2.525 195 I HA 0.581 4.754 4.170 0.005 0.000 0.301 195 I C 0.080 176.123 176.117 -0.124 0.000 0.992 195 I CA -0.753 60.467 61.300 -0.134 0.000 1.162 195 I CB 2.156 40.060 38.000 -0.160 0.000 1.332 195 I HN 0.084 nan 8.210 nan 0.000 0.458 196 T N 3.100 117.623 114.554 -0.050 0.000 2.792 196 T HA 0.444 4.797 4.350 0.005 0.000 0.280 196 T C -0.384 174.356 174.700 0.066 0.000 0.990 196 T CA -0.646 61.425 62.100 -0.049 0.000 0.960 196 T CB 1.744 70.571 68.868 -0.068 0.000 0.939 196 T HN 0.179 nan 8.240 nan 0.000 0.439 197 V N 3.305 123.233 119.914 0.023 0.000 2.353 197 V HA 0.485 4.608 4.120 0.005 0.000 0.264 197 V C 0.455 176.586 176.094 0.062 0.000 1.049 197 V CA -0.195 62.162 62.300 0.095 0.000 0.896 197 V CB 0.875 32.764 31.823 0.109 0.000 1.025 197 V HN 1.031 nan 8.190 nan 0.000 0.475 198 S N 4.437 120.129 115.700 -0.012 0.000 2.638 198 S HA 0.910 5.383 4.470 0.005 0.000 0.298 198 S C -0.182 174.235 174.600 -0.304 0.000 1.111 198 S CA -0.005 58.172 58.200 -0.037 0.000 1.027 198 S CB 1.766 64.972 63.200 0.010 0.000 1.064 198 S HN 0.978 nan 8.310 nan 0.000 0.525 199 A N 1.827 124.452 122.820 -0.325 0.000 2.384 199 A HA 0.802 5.125 4.320 0.005 0.000 0.312 199 A C -1.070 176.087 177.584 -0.713 0.000 1.113 199 A CA -0.515 51.260 52.037 -0.437 0.000 0.779 199 A CB 0.654 19.561 19.000 -0.154 0.000 1.307 199 A HN 0.899 nan 8.150 nan 0.000 0.436 200 Y N 0.246 120.248 120.300 -0.498 0.000 2.624 200 Y HA 0.235 4.788 4.550 0.005 0.000 0.260 200 Y C 0.101 175.855 175.900 -0.244 0.000 1.090 200 Y CA 0.632 58.255 58.100 -0.794 0.000 1.347 200 Y CB 0.410 38.417 38.460 -0.754 0.000 1.349 200 Y HN 0.652 nan 8.280 nan 0.000 0.502 201 D N -1.872 118.572 120.400 0.074 0.000 2.602 201 D HA 0.133 4.776 4.640 0.005 0.000 0.236 201 D C 0.767 177.080 176.300 0.021 0.000 1.209 201 D CA 0.294 54.371 54.000 0.128 0.000 0.831 201 D CB 1.302 42.289 40.800 0.311 0.000 1.478 201 D HN 0.248 nan 8.370 nan 0.000 0.438 202 T N -1.193 113.377 114.554 0.027 0.000 2.731 202 T HA -0.331 4.022 4.350 0.005 0.000 0.259 202 T C 0.602 175.251 174.700 -0.084 0.000 1.054 202 T CA 2.044 64.096 62.100 -0.080 0.000 1.158 202 T CB -0.539 68.311 68.868 -0.031 0.000 0.847 202 T HN 0.380 nan 8.240 nan 0.000 0.470 203 D N 1.281 121.646 120.400 -0.059 0.000 2.368 203 D HA 0.279 4.922 4.640 0.005 0.000 0.218 203 D C 0.342 176.456 176.300 -0.309 0.000 1.112 203 D CA -0.030 53.883 54.000 -0.144 0.000 0.834 203 D CB 0.204 40.922 40.800 -0.137 0.000 0.953 203 D HN 0.573 nan 8.370 nan 0.000 0.505 204 R N 0.482 120.838 120.500 -0.241 0.000 2.502 204 R HA 0.454 4.797 4.340 0.005 0.000 0.298 204 R C -0.731 175.539 176.300 -0.050 0.000 1.018 204 R CA -0.496 55.476 56.100 -0.213 0.000 0.899 204 R CB 1.724 31.833 30.300 -0.319 0.000 1.181 204 R HN -0.080 nan 8.270 nan 0.000 0.444 205 N N 1.116 119.737 118.700 -0.132 0.000 2.328 205 N HA 0.327 5.070 4.740 0.005 0.000 0.299 205 N C -1.273 173.969 175.510 -0.447 0.000 1.179 205 N CA -0.994 51.883 53.050 -0.289 0.000 0.793 205 N CB 1.897 40.272 38.487 -0.187 0.000 1.366 205 N HN 0.571 nan 8.380 nan 0.000 0.493 206 N N -0.341 117.972 118.700 -0.645 0.000 2.292 206 N HA 0.361 5.104 4.740 0.005 0.000 0.303 206 N C -1.957 173.238 175.510 -0.525 0.000 1.140 206 N CA -0.560 52.111 53.050 -0.632 0.000 0.788 206 N CB 1.031 39.108 38.487 -0.684 0.000 1.361 206 N HN 0.308 nan 8.380 nan 0.000 0.489 207 Y N 0.934 121.088 120.300 -0.242 0.000 2.331 207 Y HA 0.359 4.911 4.550 0.005 0.000 0.338 207 Y C -0.897 174.883 175.900 -0.199 0.000 0.976 207 Y CA -0.918 57.066 58.100 -0.194 0.000 1.137 207 Y CB 0.557 38.941 38.460 -0.127 0.000 1.172 207 Y HN 0.478 nan 8.280 nan 0.000 0.478 208 Y N 1.832 122.148 120.300 0.025 0.000 2.350 208 Y HA 0.580 5.133 4.550 0.005 0.000 0.340 208 Y C 0.141 175.984 175.900 -0.095 0.000 1.006 208 Y CA -1.081 56.987 58.100 -0.053 0.000 1.166 208 Y CB 1.158 39.555 38.460 -0.105 0.000 1.168 208 Y HN 0.658 nan 8.280 nan 0.000 0.502 209 A N 4.802 127.676 122.820 0.090 0.000 2.363 209 A HA 0.616 4.939 4.320 0.005 0.000 0.296 209 A C -0.098 177.430 177.584 -0.094 0.000 1.237 209 A CA -1.018 50.992 52.037 -0.046 0.000 0.773 209 A CB 0.307 19.265 19.000 -0.069 0.000 1.153 209 A HN 0.923 nan 8.150 nan 0.000 0.473 210 R N 1.678 122.054 120.500 -0.207 0.000 3.146 210 R HA -0.240 4.103 4.340 0.005 0.000 0.250 210 R C 1.191 177.313 176.300 -0.296 0.000 0.912 210 R CA 0.968 56.899 56.100 -0.282 0.000 0.633 210 R CB -1.880 28.148 30.300 -0.454 0.000 1.180 210 R HN 2.405 nan 8.270 nan 0.000 0.464 211 G N -1.152 107.463 108.800 -0.308 0.000 2.302 211 G HA2 -0.378 3.585 3.960 0.005 0.000 0.263 211 G HA3 -0.378 3.585 3.960 0.005 0.000 0.263 211 G C 0.088 174.751 174.900 -0.395 0.000 0.995 211 G CA 0.846 45.684 45.100 -0.437 0.000 0.622 211 G HN 0.381 nan 8.290 nan 0.000 0.538 212 F N 0.606 120.559 119.950 0.006 0.000 2.572 212 F HA 0.810 5.340 4.527 0.005 0.000 0.342 212 F C 0.717 176.575 175.800 0.097 0.000 1.064 212 F CA -1.180 56.845 58.000 0.040 0.000 1.008 212 F CB 1.720 40.707 39.000 -0.022 0.000 1.303 212 F HN -0.056 nan 8.300 nan 0.000 0.492 213 S N 1.268 117.136 115.700 0.280 0.000 2.442 213 S HA 0.541 5.014 4.470 0.005 0.000 0.297 213 S C -0.273 174.335 174.600 0.013 0.000 1.131 213 S CA -0.571 57.665 58.200 0.059 0.000 1.092 213 S CB 0.149 63.318 63.200 -0.052 0.000 0.998 213 S HN 0.310 nan 8.310 nan 0.000 0.478 214 I N 4.184 124.747 120.570 -0.012 0.000 2.598 214 I HA 0.125 4.298 4.170 0.005 0.000 0.284 214 I C 1.076 177.154 176.117 -0.065 0.000 1.140 214 I CA 0.220 61.483 61.300 -0.062 0.000 1.420 214 I CB 0.249 38.207 38.000 -0.070 0.000 1.387 214 I HN 0.623 nan 8.210 nan 0.000 0.553 215 N N 6.207 124.855 118.700 -0.086 0.000 2.577 215 N HA 0.120 4.863 4.740 0.005 0.000 0.285 215 N C -1.241 174.285 175.510 0.026 0.000 1.658 215 N CA -0.150 52.909 53.050 0.016 0.000 0.865 215 N CB 0.460 38.945 38.487 -0.003 0.000 1.419 215 N HN 0.635 nan 8.380 nan 0.000 0.495 216 N N 1.017 119.641 118.700 -0.127 0.000 2.558 216 N HA 0.256 4.999 4.740 0.005 0.000 0.285 216 N C -1.681 173.697 175.510 -0.221 0.000 1.112 216 N CA -0.148 52.862 53.050 -0.065 0.000 0.857 216 N CB 0.884 39.306 38.487 -0.108 0.000 1.376 216 N HN 0.046 nan 8.380 nan 0.000 0.526 217 F N 0.799 120.753 119.950 0.007 0.000 2.443 217 F HA 0.388 4.917 4.527 0.005 0.000 0.335 217 F C 0.670 176.492 175.800 0.036 0.000 1.104 217 F CA -0.553 57.434 58.000 -0.021 0.000 1.013 217 F CB 1.818 40.839 39.000 0.036 0.000 1.136 217 F HN 0.167 nan 8.300 nan 0.000 0.470 218 Q N 2.489 122.317 119.800 0.047 0.000 2.363 218 Q HA 0.358 4.701 4.340 0.005 0.000 0.265 218 Q C -1.730 174.289 176.000 0.032 0.000 1.032 218 Q CA -0.714 55.139 55.803 0.082 0.000 0.746 218 Q CB 1.104 29.825 28.738 -0.029 0.000 1.237 218 Q HN 0.520 nan 8.270 nan 0.000 0.475 219 Y N 2.463 122.793 120.300 0.050 0.000 2.383 219 Y HA 0.113 4.666 4.550 0.005 0.000 0.344 219 Y C 0.317 176.249 175.900 0.054 0.000 0.986 219 Y CA -0.797 57.342 58.100 0.064 0.000 1.175 219 Y CB 0.827 39.357 38.460 0.117 0.000 1.152 219 Y HN 0.683 nan 8.280 nan 0.000 0.511 220 D N 3.023 123.507 120.400 0.140 0.000 2.701 220 D HA -0.222 4.421 4.640 0.005 0.000 0.235 220 D C 1.272 177.607 176.300 0.059 0.000 1.155 220 D CA 1.419 55.460 54.000 0.069 0.000 0.649 220 D CB -0.840 39.979 40.800 0.032 0.000 1.050 220 D HN 1.142 nan 8.370 nan 0.000 0.425 221 G N -0.941 107.881 108.800 0.037 0.000 2.179 221 G HA2 -0.303 3.660 3.960 0.005 0.000 0.260 221 G HA3 -0.303 3.660 3.960 0.005 0.000 0.260 221 G C 0.285 175.212 174.900 0.044 0.000 0.977 221 G CA 0.299 45.406 45.100 0.011 0.000 0.641 221 G HN 0.452 nan 8.290 nan 0.000 0.533 222 I N 2.857 123.492 120.570 0.108 0.000 2.359 222 I HA 0.378 4.551 4.170 0.005 0.000 0.294 222 I C -1.364 174.849 176.117 0.161 0.000 0.987 222 I CA -3.128 58.248 61.300 0.127 0.000 1.225 222 I CB 0.956 39.045 38.000 0.148 0.000 1.366 222 I HN -0.039 nan 8.210 nan 0.000 0.466 223 P HA 0.202 nan 4.420 nan 0.000 0.277 223 P C -0.627 176.762 177.300 0.150 0.000 1.276 223 P CA -0.218 62.961 63.100 0.131 0.000 0.788 223 P CB 1.051 32.795 31.700 0.074 0.000 1.114 224 S N -2.456 113.339 115.700 0.158 0.000 2.569 224 S HA 0.483 4.956 4.470 0.005 0.000 0.280 224 S C 0.121 174.765 174.600 0.073 0.000 1.111 224 S CA -0.465 57.794 58.200 0.099 0.000 0.887 224 S CB 0.841 64.117 63.200 0.128 0.000 1.095 224 S HN 0.452 nan 8.310 nan 0.000 0.476 225 T N -1.000 113.569 114.554 0.026 0.000 3.243 225 T HA 0.480 4.833 4.350 0.005 0.000 0.264 225 T C 0.784 175.467 174.700 -0.029 0.000 1.000 225 T CA 0.080 62.195 62.100 0.025 0.000 0.901 225 T CB 0.019 68.911 68.868 0.039 0.000 1.083 225 T HN 0.967 nan 8.240 nan 0.000 0.559 226 A N 1.174 123.958 122.820 -0.060 0.000 2.579 226 A HA 0.420 4.743 4.320 0.005 0.000 0.273 226 A C 2.021 179.536 177.584 -0.115 0.000 1.363 226 A CA -0.478 51.474 52.037 -0.143 0.000 0.953 226 A CB -0.532 18.374 19.000 -0.156 0.000 1.034 226 A HN 0.398 nan 8.150 nan 0.000 0.536 227 R N 1.149 121.617 120.500 -0.054 0.000 2.159 227 R HA -0.190 4.153 4.340 0.005 0.000 0.249 227 R C 1.125 177.395 176.300 -0.051 0.000 1.136 227 R CA 1.870 57.959 56.100 -0.019 0.000 0.951 227 R CB -0.271 30.036 30.300 0.012 0.000 0.876 227 R HN 0.640 nan 8.270 nan 0.000 0.440 228 N N 0.066 118.719 118.700 -0.078 0.000 2.452 228 N HA -0.040 4.703 4.740 0.005 0.000 0.266 228 N C 0.757 176.227 175.510 -0.067 0.000 1.175 228 N CA 0.416 53.445 53.050 -0.035 0.000 0.945 228 N CB 1.544 40.088 38.487 0.095 0.000 1.063 228 N HN 0.166 nan 8.380 nan 0.000 0.472 229 V N 2.307 122.163 119.914 -0.098 0.000 3.541 229 V HA 0.262 4.385 4.120 0.005 0.000 0.267 229 V C 1.921 177.907 176.094 -0.181 0.000 1.213 229 V CA 1.134 63.330 62.300 -0.174 0.000 1.149 229 V CB -0.444 31.220 31.823 -0.265 0.000 0.822 229 V HN 0.558 nan 8.190 nan 0.000 0.462 230 G N 0.331 109.039 108.800 -0.154 0.000 2.432 230 G HA2 -0.167 3.796 3.960 0.005 0.000 0.219 230 G HA3 -0.167 3.796 3.960 0.005 0.000 0.219 230 G C 0.638 175.360 174.900 -0.298 0.000 1.135 230 G CA 0.906 45.856 45.100 -0.249 0.000 0.767 230 G HN 0.709 nan 8.290 nan 0.000 0.550 231 Y N 1.450 121.684 120.300 -0.111 0.000 2.553 231 Y HA 0.453 5.006 4.550 0.005 0.000 0.369 231 Y C 0.669 176.369 175.900 -0.333 0.000 0.964 231 Y CA -1.281 56.575 58.100 -0.407 0.000 1.156 231 Y CB 0.004 38.145 38.460 -0.530 0.000 1.218 231 Y HN 0.103 nan 8.280 nan 0.000 0.630 232 S N 0.966 116.746 115.700 0.133 0.000 2.576 232 S HA 0.793 5.266 4.470 0.005 0.000 0.276 232 S C 0.058 174.733 174.600 0.126 0.000 1.339 232 S CA -0.120 58.080 58.200 0.000 0.000 1.039 232 S CB 1.573 64.649 63.200 -0.206 0.000 0.902 232 S HN 0.678 nan 8.310 nan 0.000 0.516 233 A N 1.441 124.251 122.820 -0.018 0.000 2.500 233 A HA 0.698 5.021 4.320 0.005 0.000 0.288 233 A C 0.700 178.221 177.584 -0.105 0.000 1.045 233 A CA -0.184 51.858 52.037 0.007 0.000 0.830 233 A CB 0.239 19.259 19.000 0.033 0.000 1.337 233 A HN 2.361 nan 8.150 nan 0.000 0.400 234 G N 2.802 111.544 108.800 -0.098 0.000 2.990 234 G HA2 -0.375 3.588 3.960 0.005 0.000 0.225 234 G HA3 -0.375 3.588 3.960 0.005 0.000 0.225 234 G C 1.182 175.988 174.900 -0.156 0.000 1.304 234 G CA 0.967 46.002 45.100 -0.109 0.000 0.816 234 G HN 0.788 nan 8.290 nan 0.000 0.528 235 N N 0.809 119.341 118.700 -0.280 0.000 2.007 235 N HA -0.155 4.587 4.740 0.005 0.000 0.197 235 N C 2.356 177.636 175.510 -0.385 0.000 1.050 235 N CA 2.779 55.496 53.050 -0.554 0.000 0.856 235 N CB -1.118 36.819 38.487 -0.917 0.000 1.050 235 N HN 0.855 nan 8.380 nan 0.000 0.423 236 T N 0.847 115.238 114.554 -0.271 0.000 3.179 236 T HA -0.008 4.345 4.350 0.005 0.000 0.269 236 T C 0.528 175.213 174.700 -0.025 0.000 1.187 236 T CA 0.244 62.261 62.100 -0.140 0.000 1.054 236 T CB -1.145 67.590 68.868 -0.222 0.000 0.874 236 T HN 0.355 nan 8.240 nan 0.000 0.568 237 L N -2.690 118.512 121.223 -0.035 0.000 2.849 237 L HA 0.654 4.997 4.340 0.005 0.000 0.256 237 L C -1.342 175.540 176.870 0.020 0.000 0.951 237 L CA -0.885 53.963 54.840 0.012 0.000 1.003 237 L CB 1.267 43.328 42.059 0.005 0.000 1.408 237 L HN -0.190 nan 8.230 nan 0.000 0.463 238 S N 1.683 117.413 115.700 0.049 0.000 2.756 238 S HA 0.323 4.796 4.470 0.005 0.000 0.303 238 S C -0.578 174.097 174.600 0.125 0.000 1.135 238 S CA -0.552 57.709 58.200 0.102 0.000 1.066 238 S CB 1.659 64.944 63.200 0.141 0.000 1.008 238 S HN 0.811 nan 8.310 nan 0.000 0.482 242 I N -4.330 116.137 120.570 -0.171 0.000 4.779 242 I HA 0.479 4.652 4.170 0.005 0.000 0.339 242 I C -0.203 175.679 176.117 -0.392 0.000 1.293 242 I CA -0.269 60.848 61.300 -0.305 0.000 1.324 242 I CB 0.268 37.926 38.000 -0.570 0.000 1.424 242 I HN 0.014 nan 8.210 nan 0.000 0.489 243 Y N 1.761 122.036 120.300 -0.042 0.000 2.403 243 Y HA 0.391 4.944 4.550 0.005 0.000 0.323 243 Y C 1.038 176.924 175.900 -0.023 0.000 1.226 243 Y CA -0.397 57.674 58.100 -0.048 0.000 1.235 243 Y CB 0.920 39.336 38.460 -0.072 0.000 1.248 243 Y HN -0.051 nan 8.280 nan 0.000 0.489 244 D N -0.019 120.462 120.400 0.134 0.000 2.346 244 D HA 0.097 4.739 4.640 0.005 0.000 0.206 244 D C -0.272 176.054 176.300 0.042 0.000 1.001 244 D CA 0.275 54.316 54.000 0.068 0.000 0.871 244 D CB 0.446 41.273 40.800 0.045 0.000 0.943 244 D HN 0.630 nan 8.370 nan 0.000 0.518 245 R N -2.171 118.350 120.500 0.035 0.000 2.825 245 R HA 0.407 4.750 4.340 0.005 0.000 0.274 245 R C -2.233 174.018 176.300 -0.081 0.000 1.026 245 R CA -1.039 55.045 56.100 -0.026 0.000 0.867 245 R CB 0.859 31.140 30.300 -0.032 0.000 1.268 245 R HN -0.139 nan 8.270 nan 0.000 0.491 246 V N 2.102 121.937 119.914 -0.132 0.000 2.376 246 V HA 0.351 4.474 4.120 0.005 0.000 0.287 246 V C -0.729 175.256 176.094 -0.181 0.000 1.015 246 V CA -0.369 61.810 62.300 -0.202 0.000 0.834 246 V CB 1.489 33.162 31.823 -0.250 0.000 1.001 246 V HN 0.823 nan 8.190 nan 0.000 0.428 247 E N 5.596 125.691 120.200 -0.175 0.000 2.081 247 E HA 0.446 4.799 4.350 0.005 0.000 0.281 247 E C -0.749 175.738 176.600 -0.188 0.000 0.986 247 E CA -0.575 55.729 56.400 -0.160 0.000 0.796 247 E CB 2.139 31.759 29.700 -0.132 0.000 1.085 247 E HN 0.422 nan 8.360 nan 0.000 0.398 248 V N 5.451 125.250 119.914 -0.190 0.000 2.383 248 V HA 0.203 4.326 4.120 0.005 0.000 0.275 248 V C -0.697 175.286 176.094 -0.185 0.000 1.036 248 V CA -0.826 61.347 62.300 -0.210 0.000 0.889 248 V CB 1.052 32.740 31.823 -0.224 0.000 0.985 248 V HN 0.688 nan 8.190 nan 0.000 0.459 249 L N 8.447 129.555 121.223 -0.192 0.000 2.288 249 L HA 0.483 4.826 4.340 0.005 0.000 0.283 249 L C 0.278 177.045 176.870 -0.173 0.000 1.072 249 L CA 0.150 54.884 54.840 -0.176 0.000 0.862 249 L CB 0.306 42.254 42.059 -0.186 0.000 1.245 249 L HN 0.613 nan 8.230 nan 0.000 0.432 250 K N 3.688 123.990 120.400 -0.163 0.000 2.237 250 K HA 0.684 5.007 4.320 0.005 0.000 0.270 250 K C 0.654 177.162 176.600 -0.153 0.000 1.015 250 K CA 0.223 56.403 56.287 -0.178 0.000 0.949 250 K CB 0.932 33.306 32.500 -0.210 0.000 0.976 250 K HN 0.835 nan 8.250 nan 0.000 0.472 251 G N 0.934 109.639 108.800 -0.159 0.000 2.433 251 G HA2 -0.011 3.952 3.960 0.005 0.000 0.211 251 G HA3 -0.011 3.952 3.960 0.005 0.000 0.211 251 G C -1.339 173.494 174.900 -0.111 0.000 1.214 251 G CA -0.275 44.755 45.100 -0.117 0.000 1.271 251 G HN 0.806 nan 8.290 nan 0.000 0.503 252 A N -0.630 122.112 122.820 -0.130 0.000 2.605 252 A HA 0.740 5.063 4.320 0.005 0.000 0.293 252 A C 0.551 178.027 177.584 -0.180 0.000 1.216 252 A CA 1.368 53.309 52.037 -0.160 0.000 0.742 252 A CB 1.287 20.163 19.000 -0.206 0.000 1.170 252 A HN 1.625 nan 8.150 nan 0.000 0.443 253 T N 1.695 116.142 114.554 -0.179 0.000 3.035 253 T HA -0.010 4.343 4.350 0.005 0.000 0.268 253 T C 2.081 176.647 174.700 -0.222 0.000 1.109 253 T CA 2.242 64.218 62.100 -0.207 0.000 1.119 253 T CB -0.413 68.344 68.868 -0.184 0.000 0.900 253 T HN 1.136 nan 8.240 nan 0.000 0.503 254 G N 2.063 110.748 108.800 -0.191 0.000 2.931 254 G HA2 -0.329 3.634 3.960 0.005 0.000 0.226 254 G HA3 -0.329 3.634 3.960 0.005 0.000 0.226 254 G C 1.368 176.127 174.900 -0.236 0.000 1.086 254 G CA 1.539 46.526 45.100 -0.187 0.000 0.734 254 G HN 0.556 nan 8.290 nan 0.000 0.650 255 L N 0.189 121.224 121.223 -0.314 0.000 1.971 255 L HA -0.062 4.281 4.340 0.005 0.000 0.215 255 L C 2.746 179.380 176.870 -0.394 0.000 1.072 255 L CA 1.880 56.492 54.840 -0.381 0.000 0.758 255 L CB -0.522 41.177 42.059 -0.599 0.000 0.889 255 L HN 0.319 nan 8.230 nan 0.000 0.433 256 L N -1.414 119.563 121.223 -0.409 0.000 2.130 256 L HA 0.041 4.384 4.340 0.005 0.000 0.200 256 L C 1.251 177.979 176.870 -0.237 0.000 1.075 256 L CA 0.867 55.455 54.840 -0.421 0.000 0.768 256 L CB -0.820 41.005 42.059 -0.390 0.000 0.933 256 L HN 0.395 nan 8.230 nan 0.000 0.451 257 T N -0.604 113.849 114.554 -0.167 0.000 2.889 257 T HA 0.422 4.775 4.350 0.005 0.000 0.291 257 T C 0.789 175.474 174.700 -0.024 0.000 0.995 257 T CA -0.177 61.880 62.100 -0.071 0.000 1.092 257 T CB 1.842 70.674 68.868 -0.060 0.000 0.954 257 T HN 0.231 nan 8.240 nan 0.000 0.506 258 G N 2.291 111.120 108.800 0.049 0.000 2.913 258 G HA2 0.470 4.433 3.960 0.005 0.000 0.145 258 G HA3 0.470 4.433 3.960 0.005 0.000 0.145 258 G C 0.619 175.654 174.900 0.225 0.000 1.801 258 G CA -0.153 45.029 45.100 0.136 0.000 1.033 258 G HN 1.241 nan 8.290 nan 0.000 0.495 259 A N -1.167 121.855 122.820 0.336 0.000 2.483 259 A HA 0.581 4.904 4.320 0.005 0.000 0.238 259 A C 0.720 178.380 177.584 0.126 0.000 1.070 259 A CA 1.012 53.201 52.037 0.254 0.000 0.770 259 A CB -0.123 18.917 19.000 0.067 0.000 1.008 259 A HN 1.864 nan 8.150 nan 0.000 0.497 260 G N -0.372 108.458 108.800 0.049 0.000 2.510 260 G HA2 0.559 4.522 3.960 0.005 0.000 0.277 260 G HA3 0.559 4.522 3.960 0.005 0.000 0.277 260 G C -0.907 173.947 174.900 -0.077 0.000 1.223 260 G CA 0.204 45.297 45.100 -0.011 0.000 0.887 260 G HN 1.154 nan 8.290 nan 0.000 0.485 261 S N -0.550 115.086 115.700 -0.108 0.000 2.542 261 S HA 0.656 5.129 4.470 0.005 0.000 0.293 261 S C -0.255 174.217 174.600 -0.212 0.000 1.089 261 S CA -0.576 57.516 58.200 -0.180 0.000 0.961 261 S CB 1.642 64.744 63.200 -0.163 0.000 1.062 261 S HN 0.594 nan 8.310 nan 0.000 0.483 262 L N 2.023 123.030 121.223 -0.361 0.000 2.467 262 L HA 0.514 4.857 4.340 0.005 0.000 0.270 262 L C 1.454 178.272 176.870 -0.086 0.000 1.205 262 L CA 0.734 55.380 54.840 -0.324 0.000 0.828 262 L CB -0.101 41.506 42.059 -0.754 0.000 1.101 262 L HN 1.090 nan 8.230 nan 0.000 0.479 263 G N 1.409 110.249 108.800 0.068 0.000 2.134 263 G HA2 0.086 4.049 3.960 0.005 0.000 0.225 263 G HA3 0.086 4.049 3.960 0.005 0.000 0.225 263 G C -0.522 174.332 174.900 -0.077 0.000 1.944 263 G CA 0.193 45.337 45.100 0.074 0.000 1.512 263 G HN 1.141 nan 8.290 nan 0.000 0.493 264 A N -1.255 121.499 122.820 -0.110 0.000 2.609 264 A HA 0.827 5.150 4.320 0.005 0.000 0.291 264 A C -0.774 176.690 177.584 -0.201 0.000 1.096 264 A CA 0.741 52.680 52.037 -0.164 0.000 0.684 264 A CB 1.454 20.347 19.000 -0.179 0.000 1.282 264 A HN 1.288 nan 8.150 nan 0.000 0.412 265 T N 2.476 116.896 114.554 -0.223 0.000 2.815 265 T HA 0.447 4.800 4.350 0.005 0.000 0.289 265 T C 0.129 174.648 174.700 -0.302 0.000 1.000 265 T CA -0.302 61.643 62.100 -0.258 0.000 0.958 265 T CB 0.300 69.046 68.868 -0.204 0.000 0.944 265 T HN 0.465 nan 8.240 nan 0.000 0.442 266 I N 3.170 123.479 120.570 -0.435 0.000 2.938 266 I HA 0.218 4.391 4.170 0.005 0.000 0.285 266 I C 0.712 176.631 176.117 -0.329 0.000 1.182 266 I CA -0.045 60.995 61.300 -0.433 0.000 1.388 266 I CB 0.356 37.974 38.000 -0.637 0.000 1.390 266 I HN 0.685 nan 8.210 nan 0.000 0.600 267 N N 3.653 122.176 118.700 -0.294 0.000 2.827 267 N HA 0.311 5.054 4.740 0.005 0.000 0.240 267 N C -1.015 174.331 175.510 -0.274 0.000 1.352 267 N CA -0.312 52.587 53.050 -0.251 0.000 0.760 267 N CB 0.468 38.842 38.487 -0.189 0.000 1.426 267 N HN 0.391 nan 8.380 nan 0.000 0.561 268 L N 1.635 122.614 121.223 -0.407 0.000 2.473 268 L HA 0.445 4.788 4.340 0.005 0.000 0.268 268 L C 0.176 176.929 176.870 -0.195 0.000 1.215 268 L CA -0.115 54.426 54.840 -0.498 0.000 0.823 268 L CB 0.411 41.830 42.059 -1.067 0.000 1.099 268 L HN 0.355 nan 8.230 nan 0.000 0.483 269 I N 0.892 121.453 120.570 -0.014 0.000 2.586 269 I HA 0.311 4.484 4.170 0.005 0.000 0.288 269 I C -0.374 175.890 176.117 0.245 0.000 1.147 269 I CA -0.664 60.699 61.300 0.105 0.000 1.047 269 I CB 1.992 40.007 38.000 0.025 0.000 1.244 269 I HN 0.642 nan 8.210 nan 0.000 0.429 270 R N 3.913 124.527 120.500 0.190 0.000 2.707 270 R HA 0.312 4.655 4.340 0.005 0.000 0.270 270 R C -0.338 175.999 176.300 0.061 0.000 1.083 270 R CA -0.652 55.469 56.100 0.036 0.000 1.182 270 R CB 0.574 30.829 30.300 -0.075 0.000 1.084 270 R HN 0.409 nan 8.270 nan 0.000 0.528 271 K N 2.162 122.609 120.400 0.078 0.000 2.378 271 K HA 0.072 4.395 4.320 0.005 0.000 0.288 271 K C -0.266 176.416 176.600 0.136 0.000 1.057 271 K CA 0.001 56.356 56.287 0.113 0.000 0.971 271 K CB 0.562 33.142 32.500 0.134 0.000 0.975 271 K HN 0.120 nan 8.250 nan 0.000 0.475 272 K N 4.385 124.819 120.400 0.057 0.000 2.156 272 K HA 0.272 4.595 4.320 0.005 0.000 0.271 272 K C -2.241 174.347 176.600 -0.020 0.000 0.995 272 K CA -2.122 54.176 56.287 0.019 0.000 0.890 272 K CB 0.980 33.472 32.500 -0.013 0.000 1.073 272 K HN 0.468 nan 8.250 nan 0.000 0.454 273 P HA -0.094 nan 4.420 nan 0.000 0.266 273 P C -0.149 177.085 177.300 -0.109 0.000 1.186 273 P CA 0.142 63.193 63.100 -0.082 0.000 0.767 273 P CB 0.470 32.109 31.700 -0.102 0.000 0.820 274 T N 1.561 116.063 114.554 -0.087 0.000 2.837 274 T HA 0.136 4.489 4.350 0.005 0.000 0.285 274 T C 1.414 176.091 174.700 -0.039 0.000 0.984 274 T CA -0.343 61.714 62.100 -0.072 0.000 1.049 274 T CB 0.076 68.912 68.868 -0.055 0.000 0.947 274 T HN 0.313 nan 8.240 nan 0.000 0.472 275 H N 2.696 121.774 119.070 0.013 0.000 2.254 275 H HA -0.017 4.542 4.556 0.005 0.000 0.294 275 H C 1.052 176.409 175.328 0.048 0.000 1.071 275 H CA 1.547 57.612 56.048 0.027 0.000 1.228 275 H CB -0.008 29.767 29.762 0.022 0.000 1.358 275 H HN 0.697 nan 8.280 nan 0.000 0.495 276 E N -0.153 120.161 120.200 0.190 0.000 2.369 276 E HA 0.072 4.425 4.350 0.005 0.000 0.255 276 E C -0.276 176.418 176.600 0.157 0.000 1.172 276 E CA -0.533 55.957 56.400 0.150 0.000 0.932 276 E CB 0.587 30.352 29.700 0.108 0.000 1.040 276 E HN -0.060 nan 8.360 nan 0.000 0.454 277 F N 2.036 122.004 119.950 0.029 0.000 2.440 277 F HA 0.336 4.866 4.527 0.005 0.000 0.323 277 F C -0.110 175.682 175.800 -0.013 0.000 1.192 277 F CA 0.315 58.321 58.000 0.010 0.000 1.252 277 F CB 0.501 39.514 39.000 0.021 0.000 1.214 277 F HN 0.368 nan 8.300 nan 0.000 0.578 278 K N 1.748 121.261 120.400 -1.478 0.000 2.740 278 K HA 0.519 4.842 4.320 0.005 0.000 0.279 278 K C -1.285 174.631 176.600 -1.140 0.000 1.038 278 K CA -0.154 55.445 56.287 -1.147 0.000 0.887 278 K CB 0.918 33.114 32.500 -0.507 0.000 1.411 278 K HN 1.128 nan 8.250 nan 0.000 0.381 279 G N 1.886 110.138 108.800 -0.914 0.000 2.340 279 G HA2 0.535 4.498 3.960 0.005 0.000 0.299 279 G HA3 0.535 4.498 3.960 0.005 0.000 0.299 279 G C -1.967 172.600 174.900 -0.555 0.000 1.291 279 G CA -0.180 44.585 45.100 -0.558 0.000 0.841 279 G HN 1.032 nan 8.290 nan 0.000 0.500 280 H N -3.162 115.735 119.070 -0.288 0.000 2.895 280 H HA 0.568 5.127 4.556 0.005 0.000 0.258 280 H C -2.447 172.967 175.328 0.144 0.000 1.423 280 H CA -0.275 55.748 56.048 -0.041 0.000 1.235 280 H CB 1.026 30.617 29.762 -0.285 0.000 1.818 280 H HN 1.439 nan 8.280 nan 0.000 0.457 281 V N 0.939 121.090 119.914 0.396 0.000 2.569 281 V HA 0.346 4.469 4.120 0.005 0.000 0.301 281 V C -0.752 175.536 176.094 0.324 0.000 1.044 281 V CA -0.330 62.130 62.300 0.267 0.000 0.874 281 V CB 1.475 33.449 31.823 0.252 0.000 1.002 281 V HN 0.823 nan 8.190 nan 0.000 0.424 282 E N 5.912 126.278 120.200 0.276 0.000 2.183 282 E HA 0.585 4.938 4.350 0.005 0.000 0.271 282 E C -1.295 175.416 176.600 0.185 0.000 0.919 282 E CA -0.483 56.058 56.400 0.236 0.000 0.781 282 E CB 2.100 31.936 29.700 0.228 0.000 1.140 282 E HN 0.733 nan 8.360 nan 0.000 0.402 283 L N 1.671 122.993 121.223 0.165 0.000 2.793 283 L HA 0.778 5.121 4.340 0.005 0.000 0.242 283 L C 0.321 177.277 176.870 0.145 0.000 1.315 283 L CA -0.382 54.550 54.840 0.154 0.000 1.263 283 L CB 1.299 43.440 42.059 0.137 0.000 2.076 283 L HN 0.798 nan 8.230 nan 0.000 0.575 284 G N -0.269 108.619 108.800 0.145 0.000 2.634 284 G HA2 0.431 4.394 3.960 0.005 0.000 0.568 284 G HA3 0.431 4.394 3.960 0.005 0.000 0.568 284 G C -1.646 173.327 174.900 0.122 0.000 1.495 284 G CA -0.266 44.914 45.100 0.132 0.000 0.903 284 G HN 0.747 nan 8.290 nan 0.000 0.646 285 A N 0.779 123.646 122.820 0.079 0.000 2.393 285 A HA 1.047 5.370 4.320 0.005 0.000 0.306 285 A C 0.582 178.144 177.584 -0.036 0.000 1.050 285 A CA 0.429 52.433 52.037 -0.054 0.000 0.724 285 A CB 1.777 20.655 19.000 -0.204 0.000 1.248 285 A HN 2.243 nan 8.150 nan 0.000 0.424 286 G N -0.068 108.675 108.800 -0.095 0.000 3.075 286 G HA2 0.560 4.523 3.960 0.005 0.000 0.253 286 G HA3 0.560 4.523 3.960 0.005 0.000 0.253 286 G C -0.009 174.785 174.900 -0.176 0.000 1.353 286 G CA -0.347 44.708 45.100 -0.076 0.000 1.051 286 G HN 0.782 nan 8.290 nan 0.000 0.553 287 S N -0.749 114.795 115.700 -0.260 0.000 2.600 287 S HA 0.300 4.773 4.470 0.005 0.000 0.265 287 S C -0.374 174.078 174.600 -0.246 0.000 1.325 287 S CA 0.146 58.038 58.200 -0.513 0.000 1.002 287 S CB -0.006 62.503 63.200 -1.152 0.000 0.921 287 S HN 0.529 nan 8.310 nan 0.000 0.554 288 W N 1.750 123.055 121.300 0.008 0.000 5.563 288 W HA -0.165 4.497 4.660 0.003 0.000 0.396 288 W C -0.181 176.322 176.519 -0.027 0.000 1.519 288 W CA 0.375 57.739 57.345 0.030 0.000 0.953 288 W CB -2.782 26.751 29.460 0.122 0.000 2.691 288 W HN 0.937 nan 8.180 nan 0.000 1.444 289 D N -0.588 119.802 120.400 -0.017 0.000 2.689 289 D HA -0.216 4.427 4.640 0.005 0.000 0.237 289 D C 0.237 176.529 176.300 -0.014 0.000 1.148 289 D CA 1.001 54.937 54.000 -0.107 0.000 0.656 289 D CB -1.041 39.655 40.800 -0.173 0.000 1.050 289 D HN 0.325 nan 8.370 nan 0.000 0.426 290 N N 0.792 119.400 118.700 -0.153 0.000 2.439 290 N HA 0.219 4.962 4.740 0.005 0.000 0.249 290 N C -1.253 174.163 175.510 -0.156 0.000 1.003 290 N CA 0.076 53.128 53.050 0.004 0.000 0.942 290 N CB 0.444 38.961 38.487 0.049 0.000 1.115 290 N HN 0.078 nan 8.380 nan 0.000 0.505 291 Y N 1.723 122.089 120.300 0.109 0.000 2.425 291 Y HA 0.498 5.051 4.550 0.005 0.000 0.344 291 Y C 0.533 176.501 175.900 0.112 0.000 0.969 291 Y CA -0.934 57.224 58.100 0.095 0.000 1.052 291 Y CB 1.849 40.355 38.460 0.077 0.000 1.215 291 Y HN 0.388 nan 8.280 nan 0.000 0.451 292 R N 1.019 121.676 120.500 0.262 0.000 2.781 292 R HA 0.882 5.225 4.340 0.005 0.000 0.269 292 R C -1.702 174.718 176.300 0.200 0.000 1.025 292 R CA -0.759 55.468 56.100 0.211 0.000 0.914 292 R CB 2.026 32.422 30.300 0.160 0.000 1.236 292 R HN 0.802 nan 8.270 nan 0.000 0.465 293 S N 0.246 116.062 115.700 0.194 0.000 2.596 293 S HA 0.222 4.695 4.470 0.005 0.000 0.305 293 S C -1.235 173.467 174.600 0.170 0.000 1.086 293 S CA -1.095 57.220 58.200 0.191 0.000 0.909 293 S CB 0.925 64.254 63.200 0.215 0.000 1.106 293 S HN 0.757 nan 8.310 nan 0.000 0.450 294 E N 2.037 122.317 120.200 0.132 0.000 2.412 294 E HA 0.883 5.236 4.350 0.005 0.000 0.255 294 E C -1.442 175.197 176.600 0.065 0.000 0.933 294 E CA -1.354 55.090 56.400 0.072 0.000 0.823 294 E CB 1.540 31.268 29.700 0.047 0.000 1.352 294 E HN 0.660 nan 8.360 nan 0.000 0.406 295 L N 1.483 122.698 121.223 -0.014 0.000 2.661 295 L HA 0.381 4.724 4.340 0.005 0.000 0.263 295 L C -2.189 174.576 176.870 -0.174 0.000 0.956 295 L CA -0.214 54.587 54.840 -0.065 0.000 0.918 295 L CB 1.944 44.027 42.059 0.040 0.000 1.280 295 L HN 0.717 nan 8.230 nan 0.000 0.416 296 D N 3.366 123.507 120.400 -0.432 0.000 2.308 296 D HA 0.721 5.364 4.640 0.005 0.000 0.242 296 D C -1.471 174.655 176.300 -0.289 0.000 1.059 296 D CA -0.071 53.693 54.000 -0.394 0.000 0.830 296 D CB 1.925 42.379 40.800 -0.577 0.000 1.161 296 D HN 0.304 nan 8.370 nan 0.000 0.494 297 V N 2.825 122.653 119.914 -0.143 0.000 2.612 297 V HA 0.602 4.725 4.120 0.005 0.000 0.301 297 V C -0.524 175.556 176.094 -0.022 0.000 1.059 297 V CA -0.680 61.590 62.300 -0.050 0.000 0.886 297 V CB 1.499 33.358 31.823 0.061 0.000 1.007 297 V HN 0.585 nan 8.190 nan 0.000 0.426 298 S N 2.716 118.397 115.700 -0.032 0.000 2.618 298 S HA 1.010 5.483 4.470 0.005 0.000 0.277 298 S C -0.255 174.424 174.600 0.132 0.000 1.138 298 S CA 0.399 58.600 58.200 0.002 0.000 0.844 298 S CB 2.161 65.316 63.200 -0.076 0.000 1.127 298 S HN 1.779 nan 8.310 nan 0.000 0.474 299 G N 1.924 110.797 108.800 0.123 0.000 2.351 299 G HA2 0.383 4.346 3.960 0.005 0.000 0.279 299 G HA3 0.383 4.346 3.960 0.005 0.000 0.279 299 G C -3.678 171.283 174.900 0.101 0.000 1.297 299 G CA -0.594 44.622 45.100 0.193 0.000 0.886 299 G HN 0.635 nan 8.290 nan 0.000 0.493 300 P HA 0.630 nan 4.420 nan 0.000 0.285 300 P C 0.187 177.515 177.300 0.047 0.000 1.269 300 P CA -0.529 62.613 63.100 0.070 0.000 0.844 300 P CB 1.382 33.135 31.700 0.088 0.000 1.094 301 L N -0.186 121.063 121.223 0.043 0.000 2.966 301 L HA 0.297 4.639 4.340 0.005 0.000 0.262 301 L C 0.203 177.093 176.870 0.035 0.000 1.165 301 L CA 0.108 54.967 54.840 0.031 0.000 0.978 301 L CB 0.398 42.480 42.059 0.038 0.000 1.337 301 L HN 0.466 nan 8.230 nan 0.000 0.563 302 T N -5.417 109.162 114.554 0.043 0.000 3.193 302 T HA 0.239 4.592 4.350 0.005 0.000 0.332 302 T C 0.607 175.331 174.700 0.039 0.000 1.208 302 T CA -0.721 61.401 62.100 0.038 0.000 1.080 302 T CB 2.053 70.949 68.868 0.048 0.000 1.180 302 T HN -0.076 nan 8.240 nan 0.000 0.469 303 E N 2.097 122.314 120.200 0.027 0.000 2.240 303 E HA -0.337 4.016 4.350 0.005 0.000 0.236 303 E C 2.389 179.012 176.600 0.037 0.000 1.085 303 E CA 2.655 59.071 56.400 0.027 0.000 0.979 303 E CB -0.912 28.799 29.700 0.019 0.000 0.845 303 E HN 0.936 nan 8.360 nan 0.000 0.483 304 S N -0.772 114.951 115.700 0.037 0.000 2.365 304 S HA -0.143 4.330 4.470 0.005 0.000 0.225 304 S C 1.837 176.475 174.600 0.063 0.000 1.039 304 S CA 2.173 60.399 58.200 0.043 0.000 1.033 304 S CB -0.473 62.750 63.200 0.039 0.000 0.887 304 S HN 0.649 nan 8.310 nan 0.000 0.447 305 G N 1.050 109.896 108.800 0.076 0.000 2.184 305 G HA2 -0.226 3.737 3.960 0.005 0.000 0.206 305 G HA3 -0.226 3.737 3.960 0.005 0.000 0.206 305 G C 0.652 175.618 174.900 0.110 0.000 0.995 305 G CA 0.250 45.413 45.100 0.105 0.000 0.651 305 G HN 0.401 nan 8.290 nan 0.000 0.511 306 N N -0.393 118.366 118.700 0.097 0.000 2.322 306 N HA -0.073 4.670 4.740 0.005 0.000 0.189 306 N C 0.632 176.237 175.510 0.159 0.000 1.012 306 N CA 1.806 54.921 53.050 0.109 0.000 0.880 306 N CB 0.267 38.804 38.487 0.084 0.000 0.967 306 N HN 0.678 nan 8.380 nan 0.000 0.439 307 V N 0.689 120.693 119.914 0.151 0.000 2.525 307 V HA 0.420 4.543 4.120 0.005 0.000 0.299 307 V C -1.050 175.082 176.094 0.064 0.000 1.034 307 V CA -0.745 61.659 62.300 0.174 0.000 0.863 307 V CB 1.682 33.688 31.823 0.304 0.000 0.999 307 V HN -0.017 nan 8.190 nan 0.000 0.423 308 R N 3.988 124.476 120.500 -0.020 0.000 2.740 308 R HA 0.868 5.211 4.340 0.005 0.000 0.282 308 R C -0.209 176.032 176.300 -0.099 0.000 0.969 308 R CA -0.275 55.794 56.100 -0.052 0.000 0.918 308 R CB 2.305 32.546 30.300 -0.099 0.000 1.175 308 R HN 0.923 nan 8.270 nan 0.000 0.464 309 G N 0.927 109.686 108.800 -0.069 0.000 2.659 309 G HA2 0.609 4.572 3.960 0.005 0.000 0.296 309 G HA3 0.609 4.572 3.960 0.005 0.000 0.296 309 G C -1.621 173.233 174.900 -0.076 0.000 1.369 309 G CA -0.616 44.428 45.100 -0.093 0.000 0.937 309 G HN 0.441 nan 8.290 nan 0.000 0.485 310 R N 0.205 120.631 120.500 -0.123 0.000 2.604 310 R HA 0.730 5.073 4.340 0.005 0.000 0.281 310 R C -1.224 174.943 176.300 -0.221 0.000 1.020 310 R CA -0.582 55.439 56.100 -0.132 0.000 0.899 310 R CB 2.018 32.247 30.300 -0.117 0.000 1.205 310 R HN 0.933 nan 8.270 nan 0.000 0.450 311 A N 3.183 125.905 122.820 -0.162 0.000 2.422 311 A HA 0.694 5.017 4.320 0.005 0.000 0.302 311 A C -1.683 175.844 177.584 -0.096 0.000 1.041 311 A CA -0.633 51.301 52.037 -0.172 0.000 0.708 311 A CB 2.130 21.067 19.000 -0.104 0.000 1.257 311 A HN 0.508 nan 8.150 nan 0.000 0.414 312 V N 0.927 120.810 119.914 -0.053 0.000 3.012 312 V HA 0.933 5.056 4.120 0.005 0.000 0.307 312 V C -0.802 175.328 176.094 0.060 0.000 1.166 312 V CA 0.325 62.629 62.300 0.006 0.000 0.974 312 V CB 1.958 33.803 31.823 0.036 0.000 1.040 312 V HN 2.277 nan 8.190 nan 0.000 0.428 313 A N 4.255 127.086 122.820 0.017 0.000 2.574 313 A HA 1.048 5.371 4.320 0.005 0.000 0.297 313 A C -0.801 176.679 177.584 -0.174 0.000 1.062 313 A CA -0.034 51.981 52.037 -0.036 0.000 0.686 313 A CB 1.808 20.901 19.000 0.155 0.000 1.285 313 A HN 2.319 nan 8.150 nan 0.000 0.403 314 A N 0.492 123.099 122.820 -0.355 0.000 2.515 314 A HA 0.896 5.219 4.320 0.005 0.000 0.296 314 A C -1.830 175.456 177.584 -0.497 0.000 1.094 314 A CA -0.461 51.401 52.037 -0.291 0.000 0.718 314 A CB 1.099 20.036 19.000 -0.106 0.000 1.307 314 A HN 1.111 nan 8.150 nan 0.000 0.408 315 Y N -0.197 120.125 120.300 0.038 0.000 2.442 315 Y HA 0.691 5.244 4.550 0.005 0.000 0.344 315 Y C -0.038 175.902 175.900 0.068 0.000 0.976 315 Y CA -0.384 57.739 58.100 0.038 0.000 1.040 315 Y CB 2.503 41.001 38.460 0.063 0.000 1.228 315 Y HN 0.770 nan 8.280 nan 0.000 0.451 316 Q N 2.477 122.413 119.800 0.227 0.000 2.280 316 Q HA 0.387 4.730 4.340 0.005 0.000 0.259 316 Q C -2.324 173.791 176.000 0.192 0.000 0.964 316 Q CA -0.585 55.335 55.803 0.196 0.000 0.844 316 Q CB 2.031 30.859 28.738 0.150 0.000 1.334 316 Q HN 0.805 nan 8.270 nan 0.000 0.423 317 D N 3.403 123.939 120.400 0.227 0.000 2.620 317 D HA 0.392 5.035 4.640 0.005 0.000 0.252 317 D C -1.462 175.032 176.300 0.323 0.000 1.207 317 D CA -0.378 53.761 54.000 0.232 0.000 0.884 317 D CB 0.904 41.816 40.800 0.187 0.000 1.262 317 D HN 0.502 nan 8.370 nan 0.000 0.552 318 K N 2.402 122.992 120.400 0.316 0.000 2.482 318 K HA 0.487 4.810 4.320 0.005 0.000 0.257 318 K C -0.731 176.143 176.600 0.457 0.000 0.969 318 K CA -0.805 55.703 56.287 0.368 0.000 0.842 318 K CB 2.071 34.749 32.500 0.297 0.000 1.359 318 K HN 0.423 nan 8.250 nan 0.000 0.441 319 H N -0.245 118.981 119.070 0.260 0.000 3.507 319 H HA 0.450 5.009 4.556 0.005 0.000 0.166 319 H C -0.399 175.077 175.328 0.245 0.000 1.583 319 H CA -0.916 55.274 56.048 0.237 0.000 1.663 319 H CB 1.633 31.517 29.762 0.202 0.000 0.934 319 H HN 0.634 nan 8.280 nan 0.000 0.872 320 S N -0.437 115.412 115.700 0.248 0.000 2.587 320 S HA 0.263 4.736 4.470 0.005 0.000 0.269 320 S C -1.031 173.182 174.600 -0.645 0.000 1.154 320 S CA -0.872 57.236 58.200 -0.153 0.000 0.824 320 S CB 0.161 63.139 63.200 -0.370 0.000 1.118 320 S HN 0.426 nan 8.310 nan 0.000 0.462 324 H N -1.701 117.292 119.070 -0.129 0.000 3.079 324 H HA -0.297 4.262 4.556 0.006 0.000 0.303 324 H C -0.457 174.773 175.328 -0.163 0.000 1.014 324 H CA 1.333 57.284 56.048 -0.161 0.000 1.205 324 H CB -2.688 26.946 29.762 -0.214 0.000 1.351 324 H HN 0.446 nan 8.280 nan 0.000 0.337 325 Y N 1.864 122.117 120.300 -0.079 0.000 2.327 325 Y HA 0.459 5.012 4.550 0.005 0.000 0.336 325 Y C -0.350 175.447 175.900 -0.171 0.000 1.035 325 Y CA -1.251 56.788 58.100 -0.103 0.000 1.165 325 Y CB 1.073 39.457 38.460 -0.128 0.000 1.181 325 Y HN 0.377 nan 8.280 nan 0.000 0.494 326 E N 6.228 126.145 120.200 -0.471 0.000 2.874 326 E HA 0.180 4.533 4.350 0.005 0.000 0.320 326 E C -1.034 175.372 176.600 -0.323 0.000 1.141 326 E CA -0.521 55.678 56.400 -0.336 0.000 0.774 326 E CB 0.992 30.310 29.700 -0.638 0.000 1.542 326 E HN 0.582 nan 8.360 nan 0.000 0.380 327 R N 2.869 123.237 120.500 -0.219 0.000 2.459 327 R HA 0.367 4.710 4.340 0.005 0.000 0.281 327 R C -0.671 175.663 176.300 0.055 0.000 1.050 327 R CA -0.446 55.587 56.100 -0.113 0.000 1.055 327 R CB 0.746 31.072 30.300 0.043 0.000 1.045 327 R HN 0.291 nan 8.270 nan 0.000 0.495 328 K N 1.606 122.032 120.400 0.042 0.000 2.507 328 K HA 0.308 4.631 4.320 0.005 0.000 0.251 328 K C -1.287 175.354 176.600 0.068 0.000 0.943 328 K CA -0.866 55.469 56.287 0.081 0.000 0.794 328 K CB 2.099 34.646 32.500 0.077 0.000 1.188 328 K HN 0.717 nan 8.250 nan 0.000 0.428 329 T N -0.974 113.626 114.554 0.076 0.000 2.930 329 T HA 0.719 5.072 4.350 0.005 0.000 0.290 329 T C -0.547 174.163 174.700 0.017 0.000 1.052 329 T CA -0.695 61.423 62.100 0.031 0.000 1.017 329 T CB 1.555 70.434 68.868 0.018 0.000 1.137 329 T HN 0.695 nan 8.240 nan 0.000 0.511 330 S N 0.041 115.687 115.700 -0.090 0.000 2.533 330 S HA 0.694 5.167 4.470 0.005 0.000 0.271 330 S C -1.339 172.992 174.600 -0.449 0.000 1.143 330 S CA -0.871 57.194 58.200 -0.227 0.000 0.891 330 S CB 1.360 64.507 63.200 -0.088 0.000 1.105 330 S HN 1.264 nan 8.310 nan 0.000 0.468 331 V N 2.937 122.492 119.914 -0.598 0.000 2.686 331 V HA 0.769 4.892 4.120 0.005 0.000 0.306 331 V C -2.297 173.468 176.094 -0.548 0.000 1.065 331 V CA -0.457 61.543 62.300 -0.500 0.000 0.894 331 V CB 1.570 33.245 31.823 -0.247 0.000 1.004 331 V HN 0.926 nan 8.190 nan 0.000 0.424 332 Y N 5.892 126.222 120.300 0.048 0.000 2.524 332 Y HA 0.822 5.375 4.550 0.005 0.000 0.344 332 Y C -0.691 175.314 175.900 0.174 0.000 1.012 332 Y CA -1.199 56.947 58.100 0.077 0.000 1.068 332 Y CB 2.032 40.560 38.460 0.113 0.000 1.249 332 Y HN 0.735 nan 8.280 nan 0.000 0.468 333 Y N -0.162 120.221 120.300 0.138 0.000 2.465 333 Y HA 0.661 5.214 4.550 0.005 0.000 0.323 333 Y C -1.366 174.554 175.900 0.033 0.000 1.191 333 Y CA -1.399 56.734 58.100 0.056 0.000 1.082 333 Y CB 1.627 40.086 38.460 -0.001 0.000 1.334 333 Y HN 0.739 nan 8.280 nan 0.000 0.449 334 G N 5.941 114.489 108.800 -0.420 0.000 2.707 334 G HA2 0.610 4.573 3.960 0.005 0.000 0.299 334 G HA3 0.610 4.573 3.960 0.005 0.000 0.299 334 G C -2.192 172.418 174.900 -0.483 0.000 1.442 334 G CA -0.740 44.074 45.100 -0.477 0.000 1.009 334 G HN 0.879 nan 8.290 nan 0.000 0.515 335 I N 1.781 122.061 120.570 -0.484 0.000 2.647 335 I HA 0.766 4.939 4.170 0.005 0.000 0.295 335 I C -1.582 174.450 176.117 -0.142 0.000 1.078 335 I CA -1.136 60.072 61.300 -0.154 0.000 1.048 335 I CB 2.062 40.066 38.000 0.007 0.000 1.239 335 I HN 0.328 nan 8.210 nan 0.000 0.421 336 L N 5.949 127.098 121.223 -0.123 0.000 2.409 336 L HA 0.575 4.918 4.340 0.005 0.000 0.255 336 L C -1.061 175.609 176.870 -0.333 0.000 1.027 336 L CA -0.455 54.231 54.840 -0.255 0.000 0.834 336 L CB 2.228 44.066 42.059 -0.369 0.000 1.426 336 L HN 0.516 nan 8.230 nan 0.000 0.411 337 E N 0.736 120.701 120.200 -0.392 0.000 2.266 337 E HA 0.591 4.944 4.350 0.005 0.000 0.268 337 E C -1.696 174.720 176.600 -0.306 0.000 0.879 337 E CA -0.549 55.667 56.400 -0.306 0.000 0.762 337 E CB 2.435 32.049 29.700 -0.143 0.000 1.199 337 E HN 0.182 nan 8.360 nan 0.000 0.422 338 F N 1.793 121.752 119.950 0.015 0.000 2.532 338 F HA 0.254 4.784 4.527 0.005 0.000 0.365 338 F C 0.223 176.029 175.800 0.010 0.000 1.112 338 F CA -1.016 56.992 58.000 0.014 0.000 1.082 338 F CB 0.818 39.829 39.000 0.018 0.000 1.319 338 F HN 0.242 nan 8.300 nan 0.000 0.457 339 D N 2.428 122.947 120.400 0.199 0.000 2.360 339 D HA 0.469 5.112 4.640 0.005 0.000 0.242 339 D C 0.659 177.005 176.300 0.077 0.000 1.184 339 D CA 0.342 54.408 54.000 0.110 0.000 0.930 339 D CB 1.529 42.385 40.800 0.093 0.000 1.161 339 D HN 0.511 nan 8.370 nan 0.000 0.447 340 L N 0.872 122.117 121.223 0.036 0.000 4.729 340 L HA 0.045 4.388 4.340 0.005 0.000 0.475 340 L C 0.188 177.047 176.870 -0.019 0.000 0.998 340 L CA -0.285 54.560 54.840 0.009 0.000 1.787 340 L CB -0.271 41.791 42.059 0.005 0.000 1.626 340 L HN 0.360 nan 8.230 nan 0.000 0.597 341 N N -0.612 118.075 118.700 -0.023 0.000 2.189 341 N HA -0.173 4.570 4.740 0.005 0.000 0.193 341 N C -2.321 173.118 175.510 -0.117 0.000 0.895 341 N CA 0.929 53.950 53.050 -0.048 0.000 1.034 341 N CB -1.234 37.229 38.487 -0.040 0.000 1.291 341 N HN -0.194 nan 8.380 nan 0.000 0.529 342 P HA -0.094 nan 4.420 nan 0.000 0.220 342 P C -0.721 176.256 177.300 -0.539 0.000 1.142 342 P CA 1.490 64.376 63.100 -0.356 0.000 0.801 342 P CB -0.106 31.379 31.700 -0.358 0.000 0.764 343 D N -0.482 119.744 120.400 -0.290 0.000 2.977 343 D HA 0.002 4.645 4.640 0.005 0.000 0.241 343 D C 0.636 176.879 176.300 -0.096 0.000 1.206 343 D CA 0.467 54.370 54.000 -0.162 0.000 0.902 343 D CB -0.527 40.241 40.800 -0.054 0.000 1.131 343 D HN 0.259 nan 8.370 nan 0.000 0.447 347 T N 1.935 116.522 114.554 0.055 0.000 2.907 347 T HA 0.749 5.102 4.350 0.005 0.000 0.298 347 T C -0.213 174.544 174.700 0.094 0.000 1.017 347 T CA 0.616 62.711 62.100 -0.007 0.000 1.118 347 T CB 0.548 69.398 68.868 -0.029 0.000 0.948 347 T HN 1.287 nan 8.240 nan 0.000 0.531 348 V N 1.304 121.282 119.914 0.107 0.000 3.216 348 V HA 1.059 5.182 4.120 0.005 0.000 0.302 348 V C -0.217 176.042 176.094 0.276 0.000 1.286 348 V CA -0.095 62.373 62.300 0.279 0.000 1.048 348 V CB 1.474 33.391 31.823 0.155 0.000 1.081 348 V HN 1.347 nan 8.190 nan 0.000 0.442 349 G N -0.122 108.737 108.800 0.098 0.000 2.316 349 G HA2 0.841 4.804 3.960 0.005 0.000 0.296 349 G HA3 0.841 4.804 3.960 0.005 0.000 0.296 349 G C -1.120 173.336 174.900 -0.741 0.000 1.399 349 G CA 0.129 45.111 45.100 -0.197 0.000 0.833 349 G HN 2.282 nan 8.290 nan 0.000 0.565 350 A N -0.099 122.495 122.820 -0.377 0.000 2.520 350 A HA 0.830 5.153 4.320 0.005 0.000 0.298 350 A C -0.873 176.741 177.584 0.050 0.000 1.051 350 A CA 0.174 52.040 52.037 -0.285 0.000 0.690 350 A CB 1.834 20.737 19.000 -0.161 0.000 1.281 350 A HN 1.527 nan 8.150 nan 0.000 0.402 351 D N -0.689 119.777 120.400 0.111 0.000 2.414 351 D HA 0.694 5.337 4.640 0.005 0.000 0.241 351 D C -0.921 175.523 176.300 0.241 0.000 1.008 351 D CA -0.571 53.569 54.000 0.234 0.000 1.001 351 D CB 1.365 42.215 40.800 0.083 0.000 1.277 351 D HN 0.812 nan 8.370 nan 0.000 0.538 352 Y N -0.419 119.923 120.300 0.070 0.000 2.262 352 Y HA 0.247 4.800 4.550 0.005 0.000 0.317 352 Y C -2.033 173.873 175.900 0.009 0.000 1.230 352 Y CA -0.565 57.570 58.100 0.058 0.000 1.166 352 Y CB 1.045 39.565 38.460 0.100 0.000 1.254 352 Y HN 0.599 nan 8.280 nan 0.000 0.405 353 Q N 4.581 124.153 119.800 -0.380 0.000 2.309 353 Q HA 0.420 4.762 4.340 0.005 0.000 0.264 353 Q C -1.788 173.896 176.000 -0.527 0.000 1.008 353 Q CA -0.806 54.749 55.803 -0.413 0.000 0.853 353 Q CB 1.697 30.339 28.738 -0.160 0.000 1.314 353 Q HN 0.757 nan 8.270 nan 0.000 0.448 354 D N 2.565 122.705 120.400 -0.434 0.000 2.542 354 D HA 0.226 4.869 4.640 0.005 0.000 0.252 354 D C -1.335 174.920 176.300 -0.074 0.000 1.222 354 D CA -0.420 53.433 54.000 -0.244 0.000 0.895 354 D CB 0.999 41.626 40.800 -0.288 0.000 1.207 354 D HN 0.515 nan 8.370 nan 0.000 0.558 355 N N 2.620 121.326 118.700 0.010 0.000 2.485 355 N HA 0.146 4.889 4.740 0.005 0.000 0.243 355 N C -0.910 174.644 175.510 0.072 0.000 0.987 355 N CA -0.408 52.666 53.050 0.040 0.000 0.940 355 N CB 1.633 40.150 38.487 0.049 0.000 1.122 355 N HN 0.382 nan 8.380 nan 0.000 0.509 356 D N 2.479 122.908 120.400 0.048 0.000 2.485 356 D HA 0.228 4.871 4.640 0.005 0.000 0.256 356 D C -2.282 174.015 176.300 -0.006 0.000 1.141 356 D CA -1.770 52.251 54.000 0.035 0.000 0.942 356 D CB 1.085 41.897 40.800 0.019 0.000 1.003 356 D HN 0.262 nan 8.370 nan 0.000 0.507 357 P HA 0.280 nan 4.420 nan 0.000 0.276 357 P C -0.771 176.428 177.300 -0.168 0.000 1.244 357 P CA -0.574 62.442 63.100 -0.140 0.000 0.801 357 P CB 1.252 32.913 31.700 -0.066 0.000 1.006 358 K N 0.302 120.504 120.400 -0.330 0.000 2.535 358 K HA 0.470 4.793 4.320 0.005 0.000 0.251 358 K C 0.325 176.718 176.600 -0.344 0.000 0.942 358 K CA -0.265 55.883 56.287 -0.232 0.000 0.798 358 K CB 1.849 34.259 32.500 -0.150 0.000 1.267 358 K HN 0.809 nan 8.250 nan 0.000 0.434 359 G N 1.193 109.840 108.800 -0.256 0.000 2.130 359 G HA2 -0.264 3.699 3.960 0.005 0.000 0.216 359 G HA3 -0.264 3.699 3.960 0.005 0.000 0.216 359 G C 0.045 174.870 174.900 -0.126 0.000 0.999 359 G CA 0.460 45.405 45.100 -0.257 0.000 0.686 359 G HN 0.527 nan 8.290 nan 0.000 0.515 360 S N 0.400 116.040 115.700 -0.100 0.000 2.498 360 S HA 0.565 5.038 4.470 0.005 0.000 0.281 360 S C 1.279 175.948 174.600 0.115 0.000 1.265 360 S CA 0.860 59.132 58.200 0.120 0.000 1.071 360 S CB 0.387 63.671 63.200 0.139 0.000 0.894 360 S HN 1.539 nan 8.310 nan 0.000 0.491 361 G N 3.276 112.200 108.800 0.207 0.000 2.588 361 G HA2 0.492 4.455 3.960 0.005 0.000 0.281 361 G HA3 0.492 4.455 3.960 0.005 0.000 0.281 361 G C -1.361 173.752 174.900 0.355 0.000 1.236 361 G CA -0.624 44.609 45.100 0.222 0.000 0.969 361 G HN 0.750 nan 8.290 nan 0.000 0.504 362 W N -0.156 121.242 121.300 0.164 0.000 3.256 362 W HA 0.466 5.128 4.660 0.005 0.000 0.324 362 W C 0.183 176.833 176.519 0.218 0.000 1.196 362 W CA -0.539 56.927 57.345 0.201 0.000 1.206 362 W CB 0.862 30.450 29.460 0.213 0.000 1.385 362 W HN 1.416 nan 8.180 nan 0.000 0.522 363 S N 3.216 119.108 115.700 0.320 0.000 3.407 363 S HA 0.243 4.716 4.470 0.005 0.000 0.394 363 S C 0.357 175.096 174.600 0.232 0.000 0.801 363 S CA 1.552 59.913 58.200 0.269 0.000 1.347 363 S CB -1.795 61.256 63.200 -0.248 0.000 1.257 363 S HN 2.536 nan 8.310 nan 0.000 0.618 364 G N 2.740 111.698 108.800 0.264 0.000 2.693 364 G HA2 -0.022 3.941 3.960 0.005 0.000 0.226 364 G HA3 -0.022 3.941 3.960 0.005 0.000 0.226 364 G C 0.479 175.446 174.900 0.111 0.000 1.354 364 G CA 0.149 45.296 45.100 0.078 0.000 0.873 364 G HN 1.748 nan 8.290 nan 0.000 0.562 365 S N -0.828 114.920 115.700 0.080 0.000 2.593 365 S HA 0.554 5.027 4.470 0.005 0.000 0.235 365 S C -0.129 174.833 174.600 0.603 0.000 1.059 365 S CA 1.184 59.575 58.200 0.319 0.000 0.953 365 S CB 0.377 63.820 63.200 0.404 0.000 0.897 365 S HN 1.547 nan 8.310 nan 0.000 0.507 366 F N 0.172 120.300 119.950 0.298 0.000 2.708 366 F HA 0.580 5.111 4.527 0.006 0.000 0.309 366 F C -3.436 172.454 175.800 0.150 0.000 1.120 366 F CA -2.317 55.917 58.000 0.390 0.000 0.978 366 F CB 0.428 39.661 39.000 0.388 0.000 1.283 366 F HN -0.268 nan 8.300 nan 0.000 0.439 367 P HA 0.197 nan 4.420 nan 0.000 0.276 367 P C 0.712 177.966 177.300 -0.077 0.000 1.243 367 P CA -0.241 62.851 63.100 -0.012 0.000 0.768 367 P CB 1.595 33.331 31.700 0.059 0.000 0.856 368 L N 1.960 122.988 121.223 -0.324 0.000 2.187 368 L HA -0.097 4.246 4.340 0.005 0.000 0.213 368 L C 0.631 177.198 176.870 -0.505 0.000 1.100 368 L CA 1.614 56.133 54.840 -0.534 0.000 0.765 368 L CB -0.562 40.956 42.059 -0.902 0.000 0.904 368 L HN 0.286 nan 8.230 nan 0.000 0.437 369 F N -0.478 119.451 119.950 -0.034 0.000 2.520 369 F HA 0.270 4.800 4.527 0.005 0.000 0.322 369 F C 0.191 175.937 175.800 -0.091 0.000 1.103 369 F CA -2.114 55.860 58.000 -0.043 0.000 0.926 369 F CB 1.091 40.052 39.000 -0.066 0.000 1.154 369 F HN -0.083 nan 8.300 nan 0.000 0.453 370 D N -0.322 120.151 120.400 0.122 0.000 2.312 370 D HA 0.318 4.961 4.640 0.005 0.000 0.248 370 D C 1.201 177.497 176.300 -0.006 0.000 1.086 370 D CA -0.149 53.842 54.000 -0.015 0.000 0.948 370 D CB 1.482 42.261 40.800 -0.034 0.000 1.162 370 D HN 0.485 nan 8.370 nan 0.000 0.446 371 S N 0.896 116.594 115.700 -0.002 0.000 2.498 371 S HA -0.448 4.024 4.470 0.005 0.000 0.391 371 S C 1.436 175.999 174.600 -0.062 0.000 1.216 371 S CA 3.224 61.430 58.200 0.010 0.000 1.870 371 S CB -0.606 62.623 63.200 0.050 0.000 1.585 371 S HN 0.914 nan 8.310 nan 0.000 0.491 372 Q N 0.113 119.883 119.800 -0.049 0.000 2.104 372 Q HA 0.304 4.646 4.340 0.005 0.000 0.240 372 Q C 1.002 176.960 176.000 -0.072 0.000 0.743 372 Q CA 0.899 56.647 55.803 -0.092 0.000 0.920 372 Q CB -0.816 27.876 28.738 -0.077 0.000 1.198 372 Q HN 0.624 nan 8.270 nan 0.000 0.465 373 G N 2.279 111.069 108.800 -0.017 0.000 2.945 373 G HA2 -0.053 3.910 3.960 0.005 0.000 0.248 373 G HA3 -0.053 3.910 3.960 0.005 0.000 0.248 373 G C 0.174 175.106 174.900 0.054 0.000 1.250 373 G CA 0.368 45.479 45.100 0.017 0.000 0.886 373 G HN 0.341 nan 8.290 nan 0.000 0.609 374 N N -0.318 118.436 118.700 0.089 0.000 2.062 374 N HA 0.060 4.803 4.740 0.005 0.000 0.221 374 N C 1.182 176.903 175.510 0.352 0.000 1.230 374 N CA 0.360 53.513 53.050 0.173 0.000 0.958 374 N CB 0.019 38.590 38.487 0.141 0.000 1.021 374 N HN 0.364 nan 8.380 nan 0.000 0.400 375 R N 0.966 121.644 120.500 0.297 0.000 2.577 375 R HA 0.280 4.623 4.340 0.005 0.000 0.269 375 R C -0.555 175.832 176.300 0.145 0.000 1.084 375 R CA -0.271 55.969 56.100 0.234 0.000 1.163 375 R CB -0.283 30.135 30.300 0.196 0.000 1.100 375 R HN 0.450 nan 8.270 nan 0.000 0.547 376 N N 0.863 119.621 118.700 0.096 0.000 2.372 376 N HA 0.202 4.945 4.740 0.005 0.000 0.291 376 N C -1.235 174.319 175.510 0.072 0.000 1.024 376 N CA -0.268 52.835 53.050 0.088 0.000 0.873 376 N CB 1.448 39.996 38.487 0.101 0.000 1.206 376 N HN 0.297 nan 8.380 nan 0.000 0.486 377 D N 0.864 121.283 120.400 0.030 0.000 2.192 377 D HA 0.518 5.161 4.640 0.005 0.000 0.246 377 D C -0.849 175.381 176.300 -0.117 0.000 1.042 377 D CA -0.196 53.800 54.000 -0.007 0.000 0.847 377 D CB 2.396 43.215 40.800 0.033 0.000 1.186 377 D HN 0.087 nan 8.370 nan 0.000 0.461 378 V N 1.467 121.256 119.914 -0.208 0.000 3.023 378 V HA 0.217 4.340 4.120 0.005 0.000 0.294 378 V C -0.582 175.442 176.094 -0.115 0.000 1.324 378 V CA -0.708 61.428 62.300 -0.273 0.000 0.979 378 V CB 2.065 33.513 31.823 -0.625 0.000 1.093 378 V HN 0.756 nan 8.190 nan 0.000 0.434 379 S N 5.295 120.974 115.700 -0.036 0.000 2.558 379 S HA -0.037 4.436 4.470 0.005 0.000 0.297 379 S C 1.026 175.683 174.600 0.096 0.000 1.283 379 S CA 0.722 58.933 58.200 0.019 0.000 1.044 379 S CB 0.038 63.276 63.200 0.062 0.000 0.789 379 S HN 0.871 nan 8.310 nan 0.000 0.500 380 R N 1.215 121.677 120.500 -0.063 0.000 2.241 380 R HA -0.062 4.281 4.340 0.005 0.000 0.224 380 R C 1.408 177.924 176.300 0.359 0.000 1.101 380 R CA 1.306 57.343 56.100 -0.106 0.000 0.995 380 R CB -0.353 29.695 30.300 -0.419 0.000 0.870 380 R HN 0.865 nan 8.270 nan 0.000 0.463 381 S N -0.569 115.291 115.700 0.267 0.000 2.526 381 S HA 0.161 4.634 4.470 0.005 0.000 0.245 381 S C -0.197 174.514 174.600 0.184 0.000 1.103 381 S CA -0.941 57.405 58.200 0.243 0.000 1.095 381 S CB -0.156 63.119 63.200 0.125 0.000 0.826 381 S HN 0.142 nan 8.310 nan 0.000 0.468 382 F N 2.580 122.604 119.950 0.124 0.000 2.378 382 F HA 0.679 5.208 4.527 0.004 0.000 0.319 382 F C -0.004 175.924 175.800 0.214 0.000 1.155 382 F CA -0.610 57.469 58.000 0.131 0.000 1.157 382 F CB 0.955 40.013 39.000 0.096 0.000 1.252 382 F HN 0.293 nan 8.300 nan 0.000 0.550 383 N N 2.639 121.069 118.700 -0.450 0.000 2.664 383 N HA 0.114 4.857 4.740 0.005 0.000 0.268 383 N C -0.176 175.319 175.510 -0.024 0.000 1.222 383 N CA -0.535 52.470 53.050 -0.074 0.000 0.805 383 N CB 0.220 38.780 38.487 0.120 0.000 1.399 383 N HN 0.581 nan 8.380 nan 0.000 0.547 384 N N 1.107 119.911 118.700 0.173 0.000 2.405 384 N HA -0.107 4.636 4.740 0.005 0.000 0.189 384 N C 0.858 176.600 175.510 0.387 0.000 1.021 384 N CA 1.150 54.431 53.050 0.385 0.000 0.891 384 N CB -0.440 38.294 38.487 0.412 0.000 0.955 384 N HN 0.473 nan 8.380 nan 0.000 0.443 385 G N -0.915 107.992 108.800 0.178 0.000 2.699 385 G HA2 0.451 4.414 3.960 0.005 0.000 0.246 385 G HA3 0.451 4.414 3.960 0.005 0.000 0.246 385 G C -0.555 174.169 174.900 -0.294 0.000 1.219 385 G CA 0.009 45.106 45.100 -0.005 0.000 0.866 385 G HN 0.537 nan 8.290 nan 0.000 0.572 386 A N 0.406 122.924 122.820 -0.503 0.000 2.292 386 A HA 0.492 4.815 4.320 0.005 0.000 0.319 386 A C 1.370 178.376 177.584 -0.964 0.000 1.206 386 A CA -0.559 50.963 52.037 -0.859 0.000 0.835 386 A CB 0.918 19.066 19.000 -1.420 0.000 1.164 386 A HN 0.739 nan 8.150 nan 0.000 0.505 387 K N 1.981 121.884 120.400 -0.828 0.000 2.097 387 K HA -0.219 4.104 4.320 0.005 0.000 0.214 387 K C 1.429 177.826 176.600 -0.339 0.000 1.052 387 K CA 2.535 58.497 56.287 -0.543 0.000 0.932 387 K CB -0.200 32.134 32.500 -0.277 0.000 0.716 387 K HN 1.013 nan 8.250 nan 0.000 0.455 388 W N 0.747 121.984 121.300 -0.105 0.000 3.003 388 W HA 0.227 4.890 4.660 0.005 0.000 0.257 388 W C 0.513 177.033 176.519 0.001 0.000 1.308 388 W CA -0.442 56.880 57.345 -0.038 0.000 1.529 388 W CB -0.662 28.801 29.460 0.006 0.000 1.115 388 W HN -0.165 nan 8.180 nan 0.000 0.659 389 S N 2.517 117.750 115.700 -0.777 0.000 2.560 389 S HA 0.291 4.764 4.470 0.005 0.000 0.284 389 S C 0.218 174.747 174.600 -0.118 0.000 1.327 389 S CA 0.674 58.584 58.200 -0.484 0.000 1.055 389 S CB 0.461 63.288 63.200 -0.622 0.000 0.868 389 S HN 0.337 nan 8.310 nan 0.000 0.506 390 S N 4.276 119.997 115.700 0.034 0.000 2.567 390 S HA 0.511 4.984 4.470 0.005 0.000 0.270 390 S C -1.518 173.184 174.600 0.169 0.000 1.152 390 S CA -0.892 57.351 58.200 0.072 0.000 0.835 390 S CB 0.880 64.113 63.200 0.055 0.000 1.115 390 S HN 0.845 nan 8.310 nan 0.000 0.459 391 W N 2.832 124.124 121.300 -0.013 0.000 1.890 391 W HA 0.344 5.007 4.660 0.005 0.000 0.293 391 W C -0.347 176.196 176.519 0.039 0.000 0.895 391 W CA -0.664 56.679 57.345 -0.003 0.000 1.968 391 W CB 0.303 29.731 29.460 -0.053 0.000 2.198 391 W HN 1.072 nan 8.180 nan 0.000 0.401 392 E N 2.790 123.172 120.200 0.303 0.000 2.491 392 E HA -0.032 4.321 4.350 0.005 0.000 0.250 392 E C -0.530 176.258 176.600 0.312 0.000 1.061 392 E CA 0.873 57.433 56.400 0.266 0.000 0.942 392 E CB 0.649 30.462 29.700 0.189 0.000 0.957 392 E HN 0.388 nan 8.360 nan 0.000 0.480 393 Q N 3.451 123.405 119.800 0.257 0.000 2.342 393 Q HA 0.408 4.751 4.340 0.005 0.000 0.267 393 Q C -1.355 174.685 176.000 0.068 0.000 1.038 393 Q CA -1.009 54.869 55.803 0.125 0.000 0.832 393 Q CB 1.739 30.553 28.738 0.126 0.000 1.323 393 Q HN 0.590 nan 8.270 nan 0.000 0.448 394 Y N -1.991 118.350 120.300 0.070 0.000 2.562 394 Y HA 0.812 5.365 4.550 0.005 0.000 0.345 394 Y C -0.997 174.899 175.900 -0.007 0.000 1.045 394 Y CA -1.220 56.874 58.100 -0.010 0.000 1.028 394 Y CB 1.593 40.063 38.460 0.017 0.000 1.297 394 Y HN 0.519 nan 8.280 nan 0.000 0.463 395 T N 0.621 115.272 114.554 0.162 0.000 3.172 395 T HA 0.773 5.126 4.350 0.005 0.000 0.320 395 T C -1.320 173.473 174.700 0.156 0.000 1.085 395 T CA -1.101 61.071 62.100 0.120 0.000 1.052 395 T CB 1.547 70.405 68.868 -0.016 0.000 1.107 395 T HN 1.097 nan 8.240 nan 0.000 0.458 396 R N 0.879 121.517 120.500 0.229 0.000 2.750 396 R HA 0.906 5.249 4.340 0.005 0.000 0.281 396 R C -1.034 175.314 176.300 0.080 0.000 0.972 396 R CA -0.934 55.328 56.100 0.269 0.000 0.912 396 R CB 2.158 32.709 30.300 0.418 0.000 1.187 396 R HN 0.663 nan 8.270 nan 0.000 0.464 397 T N 0.457 115.039 114.554 0.046 0.000 2.889 397 T HA 0.468 4.821 4.350 0.005 0.000 0.315 397 T C -1.667 172.995 174.700 -0.063 0.000 1.291 397 T CA -0.571 61.511 62.100 -0.029 0.000 1.028 397 T CB 1.889 70.730 68.868 -0.047 0.000 1.235 397 T HN 0.350 nan 8.240 nan 0.000 0.491 398 V N 5.222 125.111 119.914 -0.042 0.000 2.588 398 V HA 0.812 4.935 4.120 0.005 0.000 0.304 398 V C -0.937 175.140 176.094 -0.029 0.000 1.042 398 V CA -0.772 61.450 62.300 -0.130 0.000 0.877 398 V CB 1.308 33.141 31.823 0.017 0.000 0.996 398 V HN 0.831 nan 8.190 nan 0.000 0.425 399 F N 2.050 122.076 119.950 0.127 0.000 2.593 399 F HA 1.037 5.567 4.527 0.005 0.000 0.320 399 F C -0.206 175.655 175.800 0.102 0.000 1.060 399 F CA -2.078 55.992 58.000 0.117 0.000 0.940 399 F CB 1.735 40.805 39.000 0.116 0.000 1.268 399 F HN 0.667 nan 8.300 nan 0.000 0.475 400 A N 2.326 125.412 122.820 0.443 0.000 2.574 400 A HA 0.810 5.133 4.320 0.005 0.000 0.297 400 A C -1.793 175.917 177.584 0.210 0.000 1.062 400 A CA -0.677 51.542 52.037 0.304 0.000 0.686 400 A CB 1.670 20.790 19.000 0.200 0.000 1.285 400 A HN 1.389 nan 8.150 nan 0.000 0.403 401 N N 0.295 119.088 118.700 0.154 0.000 3.134 401 N HA 0.438 5.181 4.740 0.005 0.000 0.235 401 N C -1.781 173.772 175.510 0.072 0.000 1.092 401 N CA -0.577 52.531 53.050 0.097 0.000 1.038 401 N CB 0.739 39.267 38.487 0.067 0.000 1.684 401 N HN 1.166 nan 8.380 nan 0.000 0.551 402 L N -1.531 119.729 121.223 0.062 0.000 2.362 402 L HA 0.763 5.106 4.340 0.005 0.000 0.275 402 L C 0.038 176.926 176.870 0.031 0.000 0.998 402 L CA -0.701 54.172 54.840 0.055 0.000 0.820 402 L CB 1.511 43.615 42.059 0.075 0.000 1.270 402 L HN 0.578 nan 8.230 nan 0.000 0.415 403 E N 1.683 121.896 120.200 0.021 0.000 2.222 403 E HA 0.476 4.829 4.350 0.005 0.000 0.272 403 E C -1.075 175.544 176.600 0.032 0.000 0.982 403 E CA -0.775 55.631 56.400 0.011 0.000 0.842 403 E CB 1.915 31.618 29.700 0.005 0.000 1.144 403 E HN 0.742 nan 8.360 nan 0.000 0.397 404 H N 1.793 120.817 119.070 -0.076 0.000 2.600 404 H HA 0.265 4.824 4.556 0.005 0.000 0.357 404 H C -1.267 173.946 175.328 -0.191 0.000 1.106 404 H CA -0.839 55.096 56.048 -0.188 0.000 1.193 404 H CB 1.500 31.054 29.762 -0.346 0.000 1.594 404 H HN 0.565 nan 8.280 nan 0.000 0.526 405 N N 5.459 123.896 118.700 -0.438 0.000 2.485 405 N HA 0.085 4.828 4.740 0.005 0.000 0.243 405 N C -0.608 174.842 175.510 -0.100 0.000 0.987 405 N CA -0.200 52.770 53.050 -0.132 0.000 0.940 405 N CB 0.871 39.294 38.487 -0.107 0.000 1.122 405 N HN 0.217 nan 8.380 nan 0.000 0.509 406 F N 0.777 120.923 119.950 0.327 0.000 2.380 406 F HA 0.216 4.746 4.527 0.005 0.000 0.325 406 F C 1.661 177.590 175.800 0.215 0.000 1.136 406 F CA -0.430 57.756 58.000 0.310 0.000 1.171 406 F CB 0.773 39.934 39.000 0.269 0.000 1.230 406 F HN 0.470 nan 8.300 nan 0.000 0.554 407 A N 1.333 124.381 122.820 0.380 0.000 2.016 407 A HA -0.128 4.195 4.320 0.005 0.000 0.217 407 A C 1.672 179.400 177.584 0.239 0.000 1.162 407 A CA 1.169 53.351 52.037 0.243 0.000 0.662 407 A CB -1.014 18.098 19.000 0.185 0.000 0.812 407 A HN 0.849 nan 8.150 nan 0.000 0.450 408 N N -0.165 118.709 118.700 0.291 0.000 2.513 408 N HA 0.147 4.890 4.740 0.005 0.000 0.187 408 N C 1.042 176.729 175.510 0.295 0.000 1.056 408 N CA 1.156 54.371 53.050 0.276 0.000 0.907 408 N CB -0.274 38.397 38.487 0.306 0.000 0.954 408 N HN 0.732 nan 8.380 nan 0.000 0.445 409 G N -2.300 106.683 108.800 0.305 0.000 2.135 409 G HA2 -0.200 3.763 3.960 0.005 0.000 0.183 409 G HA3 -0.200 3.763 3.960 0.005 0.000 0.183 409 G C -0.785 174.278 174.900 0.271 0.000 1.004 409 G CA -0.418 44.819 45.100 0.227 0.000 0.677 409 G HN 0.254 nan 8.290 nan 0.000 0.512 410 W N -0.330 121.096 121.300 0.209 0.000 2.706 410 W HA 0.755 5.418 4.660 0.005 0.000 0.346 410 W C -0.695 176.032 176.519 0.347 0.000 1.071 410 W CA -1.012 56.479 57.345 0.243 0.000 1.206 410 W CB 2.149 31.729 29.460 0.198 0.000 1.413 410 W HN 0.431 nan 8.180 nan 0.000 0.542 411 V N 3.496 123.830 119.914 0.699 0.000 2.760 411 V HA 0.887 5.010 4.120 0.005 0.000 0.309 411 V C -0.785 175.651 176.094 0.570 0.000 1.077 411 V CA -0.520 62.111 62.300 0.553 0.000 0.910 411 V CB 1.763 33.759 31.823 0.289 0.000 1.008 411 V HN 0.630 nan 8.190 nan 0.000 0.424 412 G N 4.733 113.816 108.800 0.472 0.000 2.609 412 G HA2 0.567 4.530 3.960 0.005 0.000 0.308 412 G HA3 0.567 4.530 3.960 0.005 0.000 0.308 412 G C -1.333 173.579 174.900 0.021 0.000 1.369 412 G CA -0.709 44.559 45.100 0.280 0.000 0.958 412 G HN 0.919 nan 8.290 nan 0.000 0.499 413 K N 1.320 121.507 120.400 -0.355 0.000 2.164 413 K HA 0.702 5.025 4.320 0.005 0.000 0.258 413 K C -1.283 175.132 176.600 -0.308 0.000 0.951 413 K CA -0.728 55.311 56.287 -0.413 0.000 0.844 413 K CB 2.338 34.424 32.500 -0.690 0.000 1.099 413 K HN 0.392 nan 8.250 nan 0.000 0.435 414 V N 4.847 124.697 119.914 -0.107 0.000 2.577 414 V HA 0.406 4.529 4.120 0.005 0.000 0.303 414 V C -1.890 174.223 176.094 0.032 0.000 1.042 414 V CA -0.278 62.013 62.300 -0.015 0.000 0.872 414 V CB 1.768 33.605 31.823 0.022 0.000 0.998 414 V HN 0.982 nan 8.190 nan 0.000 0.423 415 Q N 6.470 126.313 119.800 0.073 0.000 2.331 415 Q HA 0.747 5.090 4.340 0.005 0.000 0.272 415 Q C -1.682 174.397 176.000 0.131 0.000 1.062 415 Q CA -0.921 54.946 55.803 0.105 0.000 0.806 415 Q CB 2.824 31.630 28.738 0.112 0.000 1.312 415 Q HN 0.686 nan 8.270 nan 0.000 0.431 416 L N 1.263 122.575 121.223 0.150 0.000 2.334 416 L HA 0.706 5.049 4.340 0.005 0.000 0.270 416 L C -0.617 176.373 176.870 0.200 0.000 1.018 416 L CA -0.838 54.098 54.840 0.161 0.000 0.811 416 L CB 1.765 43.912 42.059 0.146 0.000 1.271 416 L HN 0.800 nan 8.230 nan 0.000 0.443 417 D N 0.301 120.821 120.400 0.200 0.000 2.871 417 D HA 0.146 4.789 4.640 0.005 0.000 0.209 417 D C -1.786 174.652 176.300 0.229 0.000 1.292 417 D CA -0.452 53.681 54.000 0.222 0.000 0.869 417 D CB 1.768 42.688 40.800 0.200 0.000 1.663 417 D HN 0.581 nan 8.370 nan 0.000 0.557 418 H N 3.188 122.321 119.070 0.104 0.000 2.646 418 H HA 0.517 5.076 4.556 0.005 0.000 0.328 418 H C -1.249 174.115 175.328 0.060 0.000 0.998 418 H CA -0.358 55.739 56.048 0.082 0.000 1.225 418 H CB 1.132 30.935 29.762 0.068 0.000 1.457 418 H HN 0.263 nan 8.280 nan 0.000 0.505 419 K N 5.551 125.785 120.400 -0.276 0.000 2.443 419 K HA 0.531 4.854 4.320 0.005 0.000 0.251 419 K C -1.391 175.046 176.600 -0.272 0.000 0.972 419 K CA -1.112 55.022 56.287 -0.254 0.000 0.833 419 K CB 1.708 34.116 32.500 -0.154 0.000 1.317 419 K HN 0.716 nan 8.250 nan 0.000 0.441 420 I N 0.108 120.576 120.570 -0.169 0.000 2.607 420 I HA 0.464 4.637 4.170 0.005 0.000 0.290 420 I C -1.829 174.282 176.117 -0.010 0.000 1.129 420 I CA -0.885 60.374 61.300 -0.067 0.000 1.042 420 I CB 2.249 40.242 38.000 -0.013 0.000 1.242 420 I HN 0.469 nan 8.210 nan 0.000 0.421 421 N N 4.365 123.035 118.700 -0.050 0.000 2.626 421 N HA 0.606 5.349 4.740 0.005 0.000 0.242 421 N C -0.180 175.200 175.510 -0.218 0.000 1.005 421 N CA -0.400 52.571 53.050 -0.133 0.000 0.905 421 N CB 2.021 40.420 38.487 -0.148 0.000 1.128 421 N HN 0.915 nan 8.380 nan 0.000 0.512 422 G N 0.711 109.156 108.800 -0.592 0.000 2.461 422 G HA2 0.565 4.527 3.960 0.005 0.000 0.329 422 G HA3 0.565 4.527 3.960 0.005 0.000 0.329 422 G C -1.344 173.032 174.900 -0.873 0.000 1.170 422 G CA -0.472 44.130 45.100 -0.831 0.000 0.935 422 G HN 0.466 nan 8.290 nan 0.000 0.492 423 Y N -1.100 118.976 120.300 -0.373 0.000 2.362 423 Y HA 0.546 5.099 4.550 0.005 0.000 0.326 423 Y C -1.053 174.822 175.900 -0.042 0.000 1.083 423 Y CA -1.589 56.405 58.100 -0.177 0.000 1.073 423 Y CB 1.251 39.656 38.460 -0.092 0.000 1.211 423 Y HN 0.584 nan 8.280 nan 0.000 0.433 424 H N 4.409 123.527 119.070 0.081 0.000 2.643 424 H HA 0.726 5.285 4.556 0.005 0.000 0.259 424 H C -1.345 173.913 175.328 -0.116 0.000 1.298 424 H CA -0.205 55.849 56.048 0.010 0.000 1.301 424 H CB 0.636 30.443 29.762 0.074 0.000 1.422 424 H HN 0.971 nan 8.280 nan 0.000 0.521 425 A N 6.754 129.414 122.820 -0.268 0.000 2.394 425 A HA 0.345 4.668 4.320 0.005 0.000 0.333 425 A C -2.669 174.657 177.584 -0.430 0.000 1.397 425 A CA -1.506 50.237 52.037 -0.491 0.000 0.884 425 A CB 0.651 18.869 19.000 -1.303 0.000 1.147 425 A HN 0.432 nan 8.150 nan 0.000 0.505 426 P HA 0.286 nan 4.420 nan 0.000 0.213 426 P C -0.382 176.960 177.300 0.069 0.000 1.861 426 P CA -0.105 62.784 63.100 -0.352 0.000 1.076 426 P CB 0.201 31.822 31.700 -0.132 0.000 1.867 427 L N 1.191 122.343 121.223 -0.119 0.000 2.439 427 L HA 0.586 4.929 4.340 0.005 0.000 0.269 427 L C 1.087 178.118 176.870 0.268 0.000 1.179 427 L CA 0.127 54.916 54.840 -0.086 0.000 0.828 427 L CB 0.416 42.072 42.059 -0.672 0.000 1.106 427 L HN 0.300 nan 8.230 nan 0.000 0.467 428 G N 1.351 110.165 108.800 0.023 0.000 2.618 428 G HA2 0.660 4.623 3.960 0.005 0.000 0.280 428 G HA3 0.660 4.623 3.960 0.005 0.000 0.280 428 G C -1.339 173.600 174.900 0.065 0.000 1.458 428 G CA -0.021 45.111 45.100 0.054 0.000 1.224 428 G HN 0.863 nan 8.290 nan 0.000 0.576 429 A N 2.524 125.558 122.820 0.356 0.000 2.612 429 A HA 0.823 5.146 4.320 0.005 0.000 0.293 429 A C -0.920 176.903 177.584 0.398 0.000 1.075 429 A CA -0.691 51.577 52.037 0.385 0.000 0.680 429 A CB 1.313 20.588 19.000 0.458 0.000 1.279 429 A HN 1.280 nan 8.150 nan 0.000 0.411 433 D N 0.734 120.944 120.400 -0.318 0.000 2.916 433 D HA -0.214 4.429 4.640 0.005 0.000 0.211 433 D C 0.276 176.372 176.300 -0.340 0.000 1.260 433 D CA 1.075 54.919 54.000 -0.260 0.000 0.711 433 D CB -0.389 40.231 40.800 -0.300 0.000 0.915 433 D HN 0.759 nan 8.370 nan 0.000 0.391 434 W N -1.100 120.108 121.300 -0.155 0.000 2.975 434 W HA 0.087 4.750 4.660 0.005 0.000 0.316 434 W C -1.184 175.111 176.519 -0.374 0.000 1.131 434 W CA -0.610 56.607 57.345 -0.213 0.000 1.624 434 W CB 0.444 29.816 29.460 -0.146 0.000 1.038 434 W HN 0.125 nan 8.180 nan 0.000 0.571 435 P HA -0.055 nan 4.420 nan 0.000 0.261 435 P C 0.408 177.629 177.300 -0.132 0.000 1.297 435 P CA 0.697 63.448 63.100 -0.583 0.000 0.757 435 P CB -0.639 30.538 31.700 -0.872 0.000 1.149 436 A N 1.738 124.593 122.820 0.059 0.000 2.412 436 A HA -0.163 4.160 4.320 0.005 0.000 0.275 436 A C -0.373 177.233 177.584 0.036 0.000 1.184 436 A CA 0.045 52.142 52.037 0.100 0.000 1.268 436 A CB -0.753 18.330 19.000 0.139 0.000 0.838 436 A HN 0.234 nan 8.150 nan 0.000 0.375 437 P HA -0.270 nan 4.420 nan 0.000 0.220 437 P C 0.670 177.986 177.300 0.026 0.000 1.155 437 P CA 2.083 65.201 63.100 0.029 0.000 0.880 437 P CB -0.295 31.422 31.700 0.028 0.000 0.790 438 D N -1.399 119.012 120.400 0.019 0.000 2.344 438 D HA -0.081 4.562 4.640 0.005 0.000 0.242 438 D C 0.299 176.607 176.300 0.014 0.000 1.159 438 D CA -0.588 53.420 54.000 0.013 0.000 0.859 438 D CB -1.717 39.083 40.800 0.001 0.000 0.925 438 D HN 0.116 nan 8.370 nan 0.000 0.510 439 N N 0.746 119.464 118.700 0.030 0.000 2.637 439 N HA -0.222 4.521 4.740 0.005 0.000 0.287 439 N C -1.365 174.169 175.510 0.042 0.000 1.130 439 N CA 1.192 54.278 53.050 0.061 0.000 0.764 439 N CB -0.925 37.614 38.487 0.087 0.000 0.935 439 N HN 0.535 nan 8.380 nan 0.000 0.558 440 S N -0.358 115.334 115.700 -0.014 0.000 2.580 440 S HA 0.762 5.235 4.470 0.005 0.000 0.281 440 S C -1.157 173.284 174.600 -0.265 0.000 1.129 440 S CA -0.455 57.687 58.200 -0.097 0.000 0.862 440 S CB 1.902 65.028 63.200 -0.124 0.000 1.090 440 S HN 0.845 nan 8.310 nan 0.000 0.451 441 A N 1.958 124.548 122.820 -0.383 0.000 2.459 441 A HA 0.757 5.080 4.320 0.005 0.000 0.296 441 A C -0.554 176.484 177.584 -0.909 0.000 1.039 441 A CA -0.960 50.600 52.037 -0.795 0.000 0.698 441 A CB 1.150 19.961 19.000 -0.315 0.000 1.261 441 A HN 0.760 nan 8.150 nan 0.000 0.405 442 K N 0.793 120.260 120.400 -1.555 0.000 2.187 442 K HA 0.554 4.877 4.320 0.005 0.000 0.247 442 K C -0.219 176.294 176.600 -0.146 0.000 1.019 442 K CA 0.095 56.015 56.287 -0.611 0.000 0.893 442 K CB 0.756 33.073 32.500 -0.306 0.000 1.025 442 K HN 0.747 nan 8.250 nan 0.000 0.500 443 I N -1.988 118.637 120.570 0.092 0.000 2.607 443 I HA 0.290 4.463 4.170 0.005 0.000 0.290 443 I C -0.350 175.977 176.117 0.350 0.000 1.129 443 I CA -1.366 60.089 61.300 0.257 0.000 1.042 443 I CB 1.786 39.951 38.000 0.274 0.000 1.242 443 I HN 0.342 nan 8.210 nan 0.000 0.421 444 V N 3.478 123.615 119.914 0.371 0.000 2.686 444 V HA 0.889 5.012 4.120 0.005 0.000 0.295 444 V C 0.351 176.768 176.094 0.539 0.000 1.055 444 V CA 0.277 62.822 62.300 0.409 0.000 1.050 444 V CB 0.746 32.769 31.823 0.334 0.000 0.984 444 V HN 1.071 nan 8.190 nan 0.000 0.482 445 A N 4.277 127.431 122.820 0.558 0.000 2.386 445 A HA 0.884 5.207 4.320 0.005 0.000 0.311 445 A C -0.517 177.475 177.584 0.680 0.000 1.068 445 A CA -0.739 51.684 52.037 0.642 0.000 0.743 445 A CB 1.865 21.172 19.000 0.511 0.000 1.258 445 A HN 0.994 nan 8.150 nan 0.000 0.429 446 Q N 0.115 120.341 119.800 0.710 0.000 2.503 446 Q HA 0.368 4.711 4.340 0.005 0.000 0.268 446 Q C -1.473 174.522 176.000 -0.010 0.000 0.982 446 Q CA -0.553 55.545 55.803 0.493 0.000 0.907 446 Q CB 2.686 31.767 28.738 0.572 0.000 1.467 446 Q HN 0.719 nan 8.270 nan 0.000 0.394 447 K N 1.882 122.017 120.400 -0.442 0.000 2.345 447 K HA 0.592 4.915 4.320 0.005 0.000 0.255 447 K C -1.820 174.472 176.600 -0.514 0.000 0.934 447 K CA -0.448 55.325 56.287 -0.857 0.000 0.801 447 K CB 1.022 32.359 32.500 -1.939 0.000 1.137 447 K HN 0.496 nan 8.250 nan 0.000 0.424 448 Y N 1.295 121.375 120.300 -0.367 0.000 2.346 448 Y HA 0.255 4.808 4.550 0.005 0.000 0.332 448 Y C 0.021 175.944 175.900 0.038 0.000 0.985 448 Y CA -0.794 57.288 58.100 -0.031 0.000 1.112 448 Y CB 2.195 40.625 38.460 -0.051 0.000 1.170 448 Y HN 0.590 nan 8.280 nan 0.000 0.447 449 T N -0.043 114.618 114.554 0.178 0.000 2.887 449 T HA 0.974 5.327 4.350 0.005 0.000 0.288 449 T C -0.210 174.151 174.700 -0.564 0.000 1.021 449 T CA -0.715 61.255 62.100 -0.216 0.000 1.000 449 T CB 2.011 70.746 68.868 -0.221 0.000 1.034 449 T HN 1.149 nan 8.240 nan 0.000 0.467 450 G N 0.839 108.948 108.800 -1.153 0.000 2.429 450 G HA2 0.470 4.433 3.960 0.005 0.000 0.300 450 G HA3 0.470 4.433 3.960 0.005 0.000 0.300 450 G C -1.938 172.571 174.900 -0.653 0.000 1.598 450 G CA -0.785 43.735 45.100 -0.967 0.000 0.863 450 G HN 0.928 nan 8.290 nan 0.000 0.614 451 E N -0.568 119.548 120.200 -0.140 0.000 2.369 451 E HA 0.774 5.127 4.350 0.005 0.000 0.270 451 E C -1.286 175.373 176.600 0.098 0.000 0.909 451 E CA -0.832 55.569 56.400 0.001 0.000 0.775 451 E CB 2.568 32.334 29.700 0.111 0.000 1.270 451 E HN 0.598 nan 8.360 nan 0.000 0.445 452 T N 2.536 117.127 114.554 0.061 0.000 3.355 452 T HA 0.308 4.661 4.350 0.005 0.000 0.324 452 T C -1.192 173.541 174.700 0.054 0.000 0.932 452 T CA -0.716 61.434 62.100 0.085 0.000 1.032 452 T CB 0.408 69.280 68.868 0.007 0.000 1.027 452 T HN 0.336 nan 8.240 nan 0.000 0.456 453 K N 2.166 122.622 120.400 0.093 0.000 2.098 453 K HA 0.735 5.058 4.320 0.005 0.000 0.244 453 K C -0.348 176.327 176.600 0.125 0.000 1.014 453 K CA -0.846 55.496 56.287 0.092 0.000 0.917 453 K CB 1.557 34.170 32.500 0.188 0.000 1.072 453 K HN 0.517 nan 8.250 nan 0.000 0.477 454 S N 0.611 116.371 115.700 0.100 0.000 2.548 454 S HA 0.259 4.732 4.470 0.005 0.000 0.278 454 S C -1.748 172.962 174.600 0.183 0.000 1.150 454 S CA -0.910 57.375 58.200 0.141 0.000 0.907 454 S CB 0.781 64.026 63.200 0.074 0.000 1.108 454 S HN 0.581 nan 8.310 nan 0.000 0.459 455 N N 1.816 120.662 118.700 0.243 0.000 2.370 455 N HA 0.615 5.357 4.740 0.005 0.000 0.303 455 N C -1.435 174.189 175.510 0.191 0.000 1.103 455 N CA -0.572 52.639 53.050 0.267 0.000 0.848 455 N CB 1.986 40.672 38.487 0.332 0.000 1.235 455 N HN 0.485 nan 8.380 nan 0.000 0.496 456 S N 1.379 117.177 115.700 0.164 0.000 2.736 456 S HA 0.286 4.759 4.470 0.005 0.000 0.285 456 S C -0.978 173.693 174.600 0.119 0.000 1.163 456 S CA -0.604 57.657 58.200 0.101 0.000 1.025 456 S CB 1.293 64.545 63.200 0.086 0.000 1.030 456 S HN 0.424 nan 8.310 nan 0.000 0.486 457 L N 3.412 124.692 121.223 0.095 0.000 2.265 457 L HA 0.706 5.049 4.340 0.005 0.000 0.289 457 L C -1.119 175.811 176.870 0.099 0.000 1.033 457 L CA 0.189 55.094 54.840 0.109 0.000 0.814 457 L CB 0.865 42.996 42.059 0.121 0.000 1.203 457 L HN 0.517 nan 8.230 nan 0.000 0.423 458 D N 5.830 126.306 120.400 0.127 0.000 2.575 458 D HA 0.401 5.044 4.640 0.005 0.000 0.250 458 D C -1.043 175.365 176.300 0.181 0.000 1.279 458 D CA -0.162 53.939 54.000 0.170 0.000 0.925 458 D CB 1.283 42.212 40.800 0.215 0.000 1.261 458 D HN 0.546 nan 8.370 nan 0.000 0.567 459 I N 0.920 121.587 120.570 0.160 0.000 2.569 459 I HA 0.760 4.933 4.170 0.005 0.000 0.296 459 I C -1.380 174.867 176.117 0.216 0.000 1.028 459 I CA -1.128 60.241 61.300 0.116 0.000 1.082 459 I CB 1.992 40.028 38.000 0.059 0.000 1.264 459 I HN 0.197 nan 8.210 nan 0.000 0.429 460 Y N 3.624 124.003 120.300 0.131 0.000 2.519 460 Y HA 0.764 5.317 4.550 0.005 0.000 0.336 460 Y C -2.269 173.759 175.900 0.214 0.000 1.089 460 Y CA -1.498 56.701 58.100 0.165 0.000 1.025 460 Y CB 1.254 39.864 38.460 0.251 0.000 1.318 460 Y HN 0.565 nan 8.280 nan 0.000 0.452 461 L N 3.650 125.140 121.223 0.444 0.000 2.333 461 L HA 0.751 5.094 4.340 0.005 0.000 0.280 461 L C -0.424 176.900 176.870 0.757 0.000 1.004 461 L CA -0.789 54.351 54.840 0.501 0.000 0.820 461 L CB 2.337 44.521 42.059 0.208 0.000 1.247 461 L HN 0.927 nan 8.230 nan 0.000 0.416 462 T N 1.663 116.720 114.554 0.838 0.000 3.050 462 T HA 0.779 5.132 4.350 0.005 0.000 0.310 462 T C -0.536 173.862 174.700 -0.504 0.000 0.978 462 T CA -0.261 62.045 62.100 0.344 0.000 1.013 462 T CB 1.048 70.077 68.868 0.268 0.000 1.000 462 T HN 0.880 nan 8.240 nan 0.000 0.447 463 G N 4.185 112.066 108.800 -1.531 0.000 2.559 463 G HA2 0.672 4.635 3.960 0.005 0.000 0.291 463 G HA3 0.672 4.635 3.960 0.005 0.000 0.291 463 G C -3.318 170.605 174.900 -1.628 0.000 1.424 463 G CA -1.073 42.805 45.100 -2.036 0.000 0.786 463 G HN 0.514 nan 8.290 nan 0.000 0.485 464 P HA 0.131 nan 4.420 nan 0.000 0.260 464 P C -1.121 176.214 177.300 0.057 0.000 1.172 464 P CA 0.466 63.441 63.100 -0.207 0.000 0.760 464 P CB 0.301 31.968 31.700 -0.056 0.000 0.773 465 F N 3.773 123.771 119.950 0.080 0.000 2.500 465 F HA 0.425 4.955 4.527 0.005 0.000 0.349 465 F C -0.491 175.501 175.800 0.319 0.000 1.127 465 F CA -1.279 56.902 58.000 0.301 0.000 0.998 465 F CB 1.606 40.817 39.000 0.352 0.000 1.237 465 F HN 0.093 nan 8.300 nan 0.000 0.439 466 Q N 5.218 124.933 119.800 -0.141 0.000 2.294 466 Q HA 0.268 4.611 4.340 0.005 0.000 0.257 466 Q C -0.812 174.947 176.000 -0.402 0.000 0.955 466 Q CA 0.167 55.819 55.803 -0.253 0.000 0.936 466 Q CB 0.927 29.627 28.738 -0.064 0.000 1.188 466 Q HN 0.814 nan 8.270 nan 0.000 0.420 467 F N 5.059 124.676 119.950 -0.555 0.000 2.549 467 F HA 0.401 4.931 4.527 0.005 0.000 0.275 467 F C -0.828 174.887 175.800 -0.143 0.000 0.990 467 F CA 0.130 57.903 58.000 -0.379 0.000 1.274 467 F CB 0.693 39.437 39.000 -0.428 0.000 1.064 467 F HN 0.508 nan 8.300 nan 0.000 0.715 468 L N -3.073 118.208 121.223 0.097 0.000 3.002 468 L HA 0.697 5.040 4.340 0.005 0.000 0.267 468 L C 0.267 177.189 176.870 0.086 0.000 0.997 468 L CA -0.441 54.410 54.840 0.018 0.000 0.961 468 L CB 0.853 42.914 42.059 0.003 0.000 1.502 468 L HN 0.365 nan 8.230 nan 0.000 0.408 469 G N 0.820 109.634 108.800 0.024 0.000 4.011 469 G HA2 -0.308 3.655 3.960 0.005 0.000 0.348 469 G HA3 -0.308 3.655 3.960 0.005 0.000 0.348 469 G C 0.280 175.154 174.900 -0.043 0.000 1.310 469 G CA 1.737 46.843 45.100 0.009 0.000 1.056 469 G HN 1.272 nan 8.290 nan 0.000 0.728 470 R N 1.224 121.660 120.500 -0.106 0.000 2.905 470 R HA 0.651 4.994 4.340 0.005 0.000 0.260 470 R C -0.123 175.905 176.300 -0.453 0.000 1.086 470 R CA -0.291 55.682 56.100 -0.211 0.000 0.978 470 R CB 1.099 31.296 30.300 -0.170 0.000 1.215 470 R HN 0.722 nan 8.270 nan 0.000 0.480 471 E N 1.651 121.649 120.200 -0.337 0.000 2.360 471 E HA 0.154 4.507 4.350 0.005 0.000 0.269 471 E C -0.665 175.684 176.600 -0.418 0.000 1.022 471 E CA -0.260 55.951 56.400 -0.315 0.000 0.887 471 E CB 0.681 30.310 29.700 -0.117 0.000 0.990 471 E HN 0.540 nan 8.360 nan 0.000 0.426 472 H N 1.582 120.688 119.070 0.060 0.000 3.160 472 H HA 0.465 5.024 4.556 0.005 0.000 0.297 472 H C -0.296 175.155 175.328 0.206 0.000 1.605 472 H CA -0.916 55.240 56.048 0.180 0.000 1.418 472 H CB 1.320 31.330 29.762 0.414 0.000 1.846 472 H HN 0.675 nan 8.280 nan 0.000 0.754 473 E N 0.781 121.193 120.200 0.354 0.000 2.356 473 E HA 0.441 4.794 4.350 0.005 0.000 0.275 473 E C -1.358 175.302 176.600 0.100 0.000 0.904 473 E CA -0.927 55.554 56.400 0.135 0.000 0.757 473 E CB 2.977 32.659 29.700 -0.030 0.000 1.232 473 E HN 0.128 nan 8.360 nan 0.000 0.442 474 L N 0.857 122.110 121.223 0.050 0.000 2.256 474 L HA 0.674 5.017 4.340 0.005 0.000 0.261 474 L C -1.029 175.925 176.870 0.139 0.000 1.022 474 L CA -0.997 53.882 54.840 0.065 0.000 0.828 474 L CB 2.219 44.324 42.059 0.077 0.000 1.374 474 L HN 0.492 nan 8.230 nan 0.000 0.436 475 V N 2.734 122.759 119.914 0.185 0.000 3.301 475 V HA 0.271 4.394 4.120 0.005 0.000 0.477 475 V C -0.438 175.833 176.094 0.294 0.000 1.564 475 V CA -0.140 62.312 62.300 0.252 0.000 1.946 475 V CB 1.035 32.945 31.823 0.145 0.000 1.281 475 V HN 0.732 nan 8.190 nan 0.000 0.655 476 V N 2.625 122.695 119.914 0.260 0.000 2.790 476 V HA 0.477 4.600 4.120 0.005 0.000 0.304 476 V C 0.678 176.860 176.094 0.147 0.000 1.142 476 V CA 1.941 64.335 62.300 0.158 0.000 1.282 476 V CB 0.693 32.574 31.823 0.096 0.000 0.877 476 V HN 1.135 nan 8.190 nan 0.000 0.504 477 G N 3.863 112.586 108.800 -0.129 0.000 2.691 477 G HA2 0.538 4.501 3.960 0.005 0.000 0.298 477 G HA3 0.538 4.501 3.960 0.005 0.000 0.298 477 G C -0.951 173.259 174.900 -1.150 0.000 1.471 477 G CA 0.125 44.978 45.100 -0.411 0.000 0.912 477 G HN 1.102 nan 8.290 nan 0.000 0.553 478 T N -0.876 113.333 114.554 -0.575 0.000 2.906 478 T HA 0.843 5.196 4.350 0.005 0.000 0.295 478 T C -0.048 174.572 174.700 -0.133 0.000 1.061 478 T CA 0.295 62.149 62.100 -0.411 0.000 1.000 478 T CB 1.660 70.415 68.868 -0.189 0.000 1.103 478 T HN 1.713 nan 8.240 nan 0.000 0.486 479 S N 1.460 117.141 115.700 -0.032 0.000 2.618 479 S HA 0.948 5.421 4.470 0.005 0.000 0.277 479 S C -1.057 173.537 174.600 -0.011 0.000 1.138 479 S CA -0.717 57.514 58.200 0.051 0.000 0.844 479 S CB 1.628 64.918 63.200 0.151 0.000 1.127 479 S HN 1.382 nan 8.310 nan 0.000 0.474 480 A N 0.452 123.244 122.820 -0.047 0.000 2.520 480 A HA 0.865 5.188 4.320 0.005 0.000 0.298 480 A C -0.703 176.701 177.584 -0.301 0.000 1.051 480 A CA -0.501 51.414 52.037 -0.204 0.000 0.690 480 A CB 1.609 20.504 19.000 -0.175 0.000 1.281 480 A HN 1.593 nan 8.150 nan 0.000 0.402 481 S N 1.187 116.570 115.700 -0.528 0.000 2.677 481 S HA 0.747 5.220 4.470 0.005 0.000 0.283 481 S C -1.828 172.421 174.600 -0.585 0.000 1.159 481 S CA -0.342 57.616 58.200 -0.404 0.000 1.001 481 S CB 0.264 63.355 63.200 -0.182 0.000 1.032 481 S HN 0.615 nan 8.310 nan 0.000 0.487 482 F N 3.722 123.698 119.950 0.044 0.000 2.382 482 F HA 0.500 5.030 4.527 0.005 0.000 0.361 482 F C 0.880 176.728 175.800 0.080 0.000 1.109 482 F CA -0.526 57.502 58.000 0.047 0.000 1.031 482 F CB 1.641 40.670 39.000 0.049 0.000 1.234 482 F HN 0.597 nan 8.300 nan 0.000 0.445 483 S N 1.607 117.431 115.700 0.206 0.000 2.747 483 S HA 0.756 5.229 4.470 0.005 0.000 0.300 483 S C -1.218 173.564 174.600 0.304 0.000 1.121 483 S CA -0.483 57.843 58.200 0.210 0.000 0.995 483 S CB 1.887 65.171 63.200 0.140 0.000 1.113 483 S HN 0.707 nan 8.310 nan 0.000 0.547 484 H N -0.362 118.814 119.070 0.176 0.000 3.288 484 H HA 0.337 4.896 4.556 0.005 0.000 0.337 484 H C -2.369 173.107 175.328 0.246 0.000 1.363 484 H CA -0.586 55.570 56.048 0.180 0.000 1.641 484 H CB -0.111 29.735 29.762 0.141 0.000 2.077 484 H HN 0.769 nan 8.280 nan 0.000 0.522 485 W N 7.369 128.613 121.300 -0.092 0.000 2.314 485 W HA 0.495 5.158 4.660 0.005 0.000 0.310 485 W C -1.064 175.330 176.519 -0.209 0.000 1.075 485 W CA -0.953 56.300 57.345 -0.153 0.000 1.253 485 W CB 0.717 30.166 29.460 -0.018 0.000 1.238 485 W HN 0.712 nan 8.180 nan 0.000 0.440 486 E N 5.263 125.285 120.200 -0.298 0.000 2.266 486 E HA 0.850 5.203 4.350 0.005 0.000 0.268 486 E C -0.498 175.937 176.600 -0.275 0.000 0.879 486 E CA -1.129 55.023 56.400 -0.413 0.000 0.762 486 E CB 2.189 31.724 29.700 -0.276 0.000 1.199 486 E HN 0.581 nan 8.360 nan 0.000 0.422 487 G N 1.590 110.201 108.800 -0.315 0.000 2.559 487 G HA2 0.417 4.380 3.960 0.005 0.000 0.291 487 G HA3 0.417 4.380 3.960 0.005 0.000 0.291 487 G C -1.518 173.315 174.900 -0.113 0.000 1.424 487 G CA -0.969 44.063 45.100 -0.113 0.000 0.786 487 G HN 0.438 nan 8.290 nan 0.000 0.485 488 K N -0.450 119.914 120.400 -0.060 0.000 2.352 488 K HA 0.860 5.183 4.320 0.005 0.000 0.240 488 K C -1.137 175.424 176.600 -0.065 0.000 1.017 488 K CA -0.995 55.174 56.287 -0.196 0.000 0.851 488 K CB 2.288 34.616 32.500 -0.288 0.000 1.261 488 K HN 0.396 nan 8.250 nan 0.000 0.451 489 S N 0.641 116.168 115.700 -0.288 0.000 2.603 489 S HA 0.405 4.878 4.470 0.005 0.000 0.274 489 S C -1.779 172.604 174.600 -0.361 0.000 1.168 489 S CA -0.796 57.244 58.200 -0.266 0.000 0.963 489 S CB 0.485 63.652 63.200 -0.055 0.000 1.078 489 S HN 0.435 nan 8.310 nan 0.000 0.477 490 Y N 1.961 121.984 120.300 -0.462 0.000 2.328 490 Y HA 0.506 5.059 4.550 0.005 0.000 0.333 490 Y C 0.165 176.066 175.900 0.003 0.000 0.958 490 Y CA -1.548 56.389 58.100 -0.272 0.000 1.167 490 Y CB 0.852 39.215 38.460 -0.162 0.000 1.151 490 Y HN 0.970 nan 8.280 nan 0.000 0.470 491 W N 1.055 122.398 121.300 0.071 0.000 1.780 491 W HA 0.412 5.075 4.660 0.005 0.000 0.256 491 W C -1.227 175.367 176.519 0.124 0.000 0.844 491 W CA -0.751 56.675 57.345 0.135 0.000 1.227 491 W CB -0.263 29.263 29.460 0.111 0.000 1.006 491 W HN 0.365 nan 8.180 nan 0.000 0.493 492 N N 2.444 121.081 118.700 -0.106 0.000 3.229 492 N HA 0.274 5.017 4.740 0.005 0.000 0.275 492 N C -0.050 175.482 175.510 0.037 0.000 1.225 492 N CA -0.342 52.660 53.050 -0.081 0.000 1.119 492 N CB 0.182 38.525 38.487 -0.240 0.000 1.392 492 N HN -0.039 nan 8.380 nan 0.000 0.520 493 L N 1.066 122.355 121.223 0.111 0.000 2.476 493 L HA 0.277 4.620 4.340 0.005 0.000 0.264 493 L C 0.655 177.533 176.870 0.013 0.000 1.224 493 L CA 0.055 54.914 54.840 0.033 0.000 0.821 493 L CB 0.417 42.481 42.059 0.007 0.000 1.101 493 L HN 0.252 nan 8.230 nan 0.000 0.488 494 R N 1.236 121.708 120.500 -0.046 0.000 2.574 494 R HA 0.301 4.644 4.340 0.005 0.000 0.288 494 R C -1.017 175.276 176.300 -0.011 0.000 1.004 494 R CA -1.077 55.014 56.100 -0.015 0.000 0.895 494 R CB 1.522 31.807 30.300 -0.026 0.000 1.191 494 R HN 0.652 nan 8.270 nan 0.000 0.444 495 N N 1.180 119.901 118.700 0.035 0.000 2.663 495 N HA -0.259 4.484 4.740 0.005 0.000 0.263 495 N C -1.714 173.870 175.510 0.123 0.000 1.109 495 N CA 0.858 53.936 53.050 0.047 0.000 0.701 495 N CB -1.094 37.398 38.487 0.008 0.000 0.879 495 N HN 0.521 nan 8.380 nan 0.000 0.550 496 Y N 0.532 120.809 120.300 -0.040 0.000 2.492 496 Y HA 0.468 5.021 4.550 0.005 0.000 0.346 496 Y C -1.308 174.586 175.900 -0.009 0.000 0.997 496 Y CA -1.676 56.400 58.100 -0.041 0.000 1.025 496 Y CB 1.549 39.975 38.460 -0.055 0.000 1.263 496 Y HN 0.234 nan 8.280 nan 0.000 0.454 497 D N 4.010 124.118 120.400 -0.486 0.000 2.453 497 D HA 0.131 4.774 4.640 0.005 0.000 0.238 497 D C -0.803 175.046 176.300 -0.752 0.000 1.088 497 D CA -0.400 53.339 54.000 -0.435 0.000 0.854 497 D CB 0.577 41.241 40.800 -0.226 0.000 1.076 497 D HN 0.784 nan 8.370 nan 0.000 0.533 498 N N 1.707 120.062 118.700 -0.576 0.000 2.327 498 N HA 0.014 4.757 4.740 0.005 0.000 0.231 498 N C 0.209 175.594 175.510 -0.209 0.000 1.130 498 N CA -0.487 52.317 53.050 -0.410 0.000 0.845 498 N CB 0.599 39.018 38.487 -0.113 0.000 1.073 498 N HN 0.255 nan 8.380 nan 0.000 0.496 499 T N -3.355 111.069 114.554 -0.218 0.000 2.918 499 T HA 0.439 4.792 4.350 0.005 0.000 0.283 499 T C -0.144 174.468 174.700 -0.146 0.000 1.001 499 T CA -0.598 61.373 62.100 -0.215 0.000 1.041 499 T CB 1.669 70.423 68.868 -0.190 0.000 1.028 499 T HN 0.036 nan 8.240 nan 0.000 0.511 500 T N 1.333 115.795 114.554 -0.155 0.000 2.881 500 T HA 0.240 4.593 4.350 0.005 0.000 0.290 500 T C 0.847 175.532 174.700 -0.026 0.000 1.000 500 T CA -0.642 61.429 62.100 -0.049 0.000 0.978 500 T CB 1.371 70.213 68.868 -0.043 0.000 0.997 500 T HN 0.835 nan 8.240 nan 0.000 0.443 501 D N 2.722 123.141 120.400 0.032 0.000 2.633 501 D HA -0.192 4.451 4.640 0.005 0.000 0.206 501 D C 0.361 176.688 176.300 0.045 0.000 1.055 501 D CA 2.481 56.506 54.000 0.042 0.000 0.903 501 D CB 0.186 41.033 40.800 0.078 0.000 1.115 501 D HN 0.830 nan 8.370 nan 0.000 0.479 502 D N -2.607 117.846 120.400 0.089 0.000 2.601 502 D HA 0.196 4.839 4.640 0.005 0.000 0.230 502 D C 0.296 176.676 176.300 0.134 0.000 1.106 502 D CA -0.779 53.285 54.000 0.106 0.000 0.873 502 D CB 0.835 41.701 40.800 0.111 0.000 1.515 502 D HN 0.085 nan 8.370 nan 0.000 0.468 503 F N 2.547 122.492 119.950 -0.009 0.000 2.090 503 F HA 0.294 4.824 4.527 0.005 0.000 0.281 503 F C 1.013 176.886 175.800 0.122 0.000 1.157 503 F CA 0.074 58.051 58.000 -0.040 0.000 1.130 503 F CB -0.274 38.694 39.000 -0.052 0.000 1.034 503 F HN 0.516 nan 8.300 nan 0.000 0.491 504 I N 2.764 123.255 120.570 -0.130 0.000 3.224 504 I HA -0.220 3.953 4.170 0.005 0.000 0.306 504 I C -0.110 176.012 176.117 0.009 0.000 1.231 504 I CA 0.668 61.861 61.300 -0.179 0.000 1.421 504 I CB 0.051 38.089 38.000 0.063 0.000 1.315 504 I HN 0.805 nan 8.210 nan 0.000 0.581 505 N N 7.203 125.953 118.700 0.083 0.000 2.620 505 N HA -0.267 4.476 4.740 0.005 0.000 0.293 505 N C -1.517 174.149 175.510 0.261 0.000 1.178 505 N CA 1.055 54.202 53.050 0.161 0.000 0.750 505 N CB -1.030 37.520 38.487 0.105 0.000 0.949 505 N HN 0.810 nan 8.380 nan 0.000 0.555 506 W N 2.526 123.850 121.300 0.039 0.000 3.097 506 W HA 0.486 5.148 4.660 0.004 0.000 0.335 506 W C -1.509 175.022 176.519 0.020 0.000 1.114 506 W CA -0.895 56.462 57.345 0.019 0.000 1.231 506 W CB 1.045 30.511 29.460 0.009 0.000 1.388 506 W HN 0.134 nan 8.180 nan 0.000 0.485 507 D N 3.057 123.294 120.400 -0.271 0.000 3.139 507 D HA 0.228 4.871 4.640 0.005 0.000 0.268 507 D C 1.604 177.412 176.300 -0.819 0.000 1.322 507 D CA 0.252 54.086 54.000 -0.277 0.000 0.940 507 D CB -0.057 40.717 40.800 -0.043 0.000 1.050 507 D HN 0.847 nan 8.370 nan 0.000 0.503 508 G N 2.929 110.457 108.800 -2.120 0.000 2.425 508 G HA2 -0.277 3.686 3.960 0.005 0.000 0.290 508 G HA3 -0.277 3.686 3.960 0.005 0.000 0.290 508 G C 0.075 174.236 174.900 -1.232 0.000 0.863 508 G CA 0.462 44.045 45.100 -2.529 0.000 1.047 508 G HN 0.479 nan 8.290 nan 0.000 0.495 509 D N -0.270 119.690 120.400 -0.733 0.000 2.412 509 D HA 0.592 5.235 4.640 0.005 0.000 0.224 509 D C 0.224 176.587 176.300 0.106 0.000 1.093 509 D CA -0.550 53.339 54.000 -0.185 0.000 0.850 509 D CB 1.336 42.085 40.800 -0.085 0.000 1.046 509 D HN 0.259 nan 8.370 nan 0.000 0.507 510 I N 0.502 121.233 120.570 0.269 0.000 3.102 510 I HA 0.377 4.550 4.170 0.005 0.000 0.310 510 I C 0.695 177.095 176.117 0.473 0.000 1.246 510 I CA -1.417 60.113 61.300 0.384 0.000 0.979 510 I CB 2.444 40.729 38.000 0.476 0.000 1.267 510 I HN 0.447 nan 8.210 nan 0.000 0.451 511 G N 1.564 110.552 108.800 0.313 0.000 2.491 511 G HA2 0.077 4.040 3.960 0.005 0.000 0.238 511 G HA3 0.077 4.040 3.960 0.005 0.000 0.238 511 G C -0.193 174.629 174.900 -0.129 0.000 1.277 511 G CA -0.186 44.988 45.100 0.123 0.000 0.851 511 G HN 0.625 nan 8.290 nan 0.000 0.573 512 K N 3.724 123.701 120.400 -0.705 0.000 2.180 512 K HA 0.184 4.507 4.320 0.005 0.000 0.250 512 K C -1.603 174.367 176.600 -1.050 0.000 1.135 512 K CA -1.479 53.934 56.287 -1.457 0.000 1.037 512 K CB 0.312 31.990 32.500 -1.369 0.000 1.624 512 K HN 0.350 nan 8.250 nan 0.000 0.382 513 P HA -0.136 nan 4.420 nan 0.000 0.271 513 P C -0.626 175.909 177.300 -1.275 0.000 1.212 513 P CA 0.144 62.499 63.100 -1.243 0.000 0.788 513 P CB 0.570 31.025 31.700 -2.075 0.000 0.865 514 D N 1.200 121.102 120.400 -0.830 0.000 2.339 514 D HA 0.126 4.769 4.640 0.005 0.000 0.241 514 D C -0.345 175.612 176.300 -0.572 0.000 1.183 514 D CA -0.273 53.340 54.000 -0.644 0.000 0.859 514 D CB 0.079 40.694 40.800 -0.308 0.000 1.067 514 D HN 0.177 nan 8.370 nan 0.000 0.484 515 W N 3.396 124.579 121.300 -0.195 0.000 2.368 515 W HA 0.378 5.041 4.660 0.005 0.000 0.316 515 W C 1.347 177.871 176.519 0.007 0.000 1.375 515 W CA -0.886 56.393 57.345 -0.111 0.000 1.261 515 W CB 0.152 29.459 29.460 -0.256 0.000 1.298 515 W HN 0.332 nan 8.180 nan 0.000 0.539 516 G N 2.300 111.207 108.800 0.178 0.000 2.572 516 G HA2 0.196 4.159 3.960 0.005 0.000 0.144 516 G HA3 0.196 4.159 3.960 0.005 0.000 0.144 516 G C 0.026 175.004 174.900 0.131 0.000 1.747 516 G CA 0.414 45.573 45.100 0.099 0.000 1.007 516 G HN 0.526 nan 8.290 nan 0.000 0.452 517 T N -0.490 114.059 114.554 -0.010 0.000 2.875 517 T HA 0.544 4.897 4.350 0.005 0.000 0.284 517 T C -2.751 171.723 174.700 -0.377 0.000 0.995 517 T CA -1.562 60.472 62.100 -0.109 0.000 1.060 517 T CB 1.710 70.529 68.868 -0.080 0.000 0.967 517 T HN 0.139 nan 8.240 nan 0.000 0.476 518 P HA 0.031 nan 4.420 nan 0.000 0.259 518 P C 0.258 177.005 177.300 -0.922 0.000 1.155 518 P CA 0.230 62.584 63.100 -1.244 0.000 0.759 518 P CB 0.262 31.126 31.700 -1.392 0.000 0.753 519 S N 1.409 116.556 115.700 -0.922 0.000 2.540 519 S HA 0.077 4.550 4.470 0.005 0.000 0.218 519 S C 0.325 174.426 174.600 -0.831 0.000 0.977 519 S CA -0.003 57.653 58.200 -0.908 0.000 0.918 519 S CB -0.107 62.274 63.200 -1.365 0.000 0.806 519 S HN 0.595 nan 8.310 nan 0.000 0.496 520 Q N 0.032 119.403 119.800 -0.716 0.000 2.507 520 Q HA 0.293 4.636 4.340 0.005 0.000 0.242 520 Q C -2.123 173.627 176.000 -0.417 0.000 0.911 520 Q CA -0.470 55.128 55.803 -0.342 0.000 1.019 520 Q CB 0.760 29.474 28.738 -0.041 0.000 1.523 520 Q HN 0.233 nan 8.270 nan 0.000 0.459 521 Y N 2.579 122.771 120.300 -0.181 0.000 2.488 521 Y HA 0.719 5.272 4.550 0.005 0.000 0.325 521 Y C 0.196 175.966 175.900 -0.216 0.000 1.204 521 Y CA -0.772 57.211 58.100 -0.195 0.000 1.229 521 Y CB 1.420 39.770 38.460 -0.183 0.000 1.274 521 Y HN 0.469 nan 8.280 nan 0.000 0.493 522 I N 1.500 121.989 120.570 -0.134 0.000 2.548 522 I HA 0.239 4.412 4.170 0.005 0.000 0.287 522 I C -1.372 174.517 176.117 -0.381 0.000 1.103 522 I CA -0.475 60.602 61.300 -0.373 0.000 1.049 522 I CB 1.952 39.499 38.000 -0.755 0.000 1.232 522 I HN 0.554 nan 8.210 nan 0.000 0.429 523 D N 5.715 125.951 120.400 -0.273 0.000 2.429 523 D HA 0.307 4.950 4.640 0.005 0.000 0.255 523 D C -1.448 174.813 176.300 -0.064 0.000 1.257 523 D CA -0.244 53.668 54.000 -0.147 0.000 0.890 523 D CB 1.247 42.018 40.800 -0.047 0.000 1.267 523 D HN 0.501 nan 8.370 nan 0.000 0.521 524 D N 1.353 121.711 120.400 -0.071 0.000 2.481 524 D HA 0.426 5.069 4.640 0.005 0.000 0.244 524 D C -0.546 175.884 176.300 0.217 0.000 1.057 524 D CA -0.409 53.638 54.000 0.079 0.000 0.848 524 D CB 1.850 42.708 40.800 0.095 0.000 1.388 524 D HN -0.012 nan 8.370 nan 0.000 0.475 525 K N 0.742 121.274 120.400 0.219 0.000 2.471 525 K HA 0.604 4.927 4.320 0.005 0.000 0.252 525 K C -1.157 175.548 176.600 0.174 0.000 0.938 525 K CA -0.915 55.517 56.287 0.242 0.000 0.796 525 K CB 2.054 34.670 32.500 0.195 0.000 1.161 525 K HN 0.396 nan 8.250 nan 0.000 0.425 526 T N 0.024 114.666 114.554 0.147 0.000 2.823 526 T HA 0.406 4.759 4.350 0.005 0.000 0.279 526 T C -0.186 174.494 174.700 -0.034 0.000 0.998 526 T CA -1.033 61.085 62.100 0.029 0.000 0.994 526 T CB 1.737 70.580 68.868 -0.043 0.000 0.960 526 T HN 0.383 nan 8.240 nan 0.000 0.448 527 R N 2.498 122.941 120.500 -0.094 0.000 2.477 527 R HA 0.205 4.548 4.340 0.005 0.000 0.285 527 R C -0.665 175.495 176.300 -0.234 0.000 1.415 527 R CA -0.323 55.717 56.100 -0.100 0.000 1.446 527 R CB 0.844 31.206 30.300 0.104 0.000 1.110 527 R HN 0.859 nan 8.270 nan 0.000 0.590 528 Q N 4.096 123.682 119.800 -0.357 0.000 2.279 528 Q HA 0.335 4.678 4.340 0.005 0.000 0.256 528 Q C -0.770 175.107 176.000 -0.206 0.000 0.937 528 Q CA -0.190 55.424 55.803 -0.316 0.000 0.933 528 Q CB 1.063 29.581 28.738 -0.366 0.000 1.189 528 Q HN 0.547 nan 8.270 nan 0.000 0.417 529 L N 2.249 123.415 121.223 -0.095 0.000 2.535 529 L HA 0.859 5.202 4.340 0.005 0.000 0.259 529 L C 0.010 176.889 176.870 0.015 0.000 1.263 529 L CA -0.419 54.385 54.840 -0.060 0.000 1.282 529 L CB 1.892 43.935 42.059 -0.026 0.000 1.901 529 L HN 0.902 nan 8.230 nan 0.000 0.572 530 G N -0.107 108.710 108.800 0.028 0.000 2.402 530 G HA2 0.193 4.156 3.960 0.005 0.000 0.666 530 G HA3 0.193 4.156 3.960 0.005 0.000 0.666 530 G C -1.563 173.351 174.900 0.025 0.000 1.402 530 G CA -0.227 44.909 45.100 0.059 0.000 0.920 530 G HN 0.535 nan 8.290 nan 0.000 0.651 531 S N -0.395 115.313 115.700 0.014 0.000 2.599 531 S HA 0.968 5.441 4.470 0.005 0.000 0.287 531 S C -0.612 173.974 174.600 -0.023 0.000 1.105 531 S CA -0.160 57.970 58.200 -0.116 0.000 0.899 531 S CB 1.396 64.541 63.200 -0.093 0.000 1.100 531 S HN 1.798 nan 8.310 nan 0.000 0.482 535 A N 2.104 124.835 122.820 -0.149 0.000 2.343 535 A HA 0.858 5.181 4.320 0.005 0.000 0.316 535 A C -0.152 177.063 177.584 -0.616 0.000 1.104 535 A CA -0.701 51.026 52.037 -0.517 0.000 0.768 535 A CB 1.230 19.582 19.000 -1.081 0.000 1.213 535 A HN 0.604 nan 8.150 nan 0.000 0.456 536 R N 3.156 123.363 120.500 -0.489 0.000 2.860 536 R HA 0.317 4.660 4.340 0.005 0.000 0.282 536 R C -1.450 174.703 176.300 -0.244 0.000 1.408 536 R CA -0.188 55.624 56.100 -0.481 0.000 1.636 536 R CB -0.249 29.912 30.300 -0.233 0.000 1.187 536 R HN 0.602 nan 8.270 nan 0.000 0.611 537 F N 1.271 121.116 119.950 -0.174 0.000 2.380 537 F HA 0.256 4.786 4.527 0.005 0.000 0.325 537 F C 0.991 176.764 175.800 -0.045 0.000 1.136 537 F CA -0.920 56.994 58.000 -0.144 0.000 1.171 537 F CB 0.574 39.388 39.000 -0.309 0.000 1.230 537 F HN 0.350 nan 8.300 nan 0.000 0.554 538 N N -1.397 117.513 118.700 0.349 0.000 2.549 538 N HA 0.441 5.184 4.740 0.005 0.000 0.281 538 N C -0.573 175.032 175.510 0.159 0.000 1.084 538 N CA -0.617 52.540 53.050 0.178 0.000 0.862 538 N CB 1.714 40.279 38.487 0.130 0.000 1.333 538 N HN 0.222 nan 8.380 nan 0.000 0.523 539 V N 0.970 120.927 119.914 0.072 0.000 2.667 539 V HA -0.022 4.101 4.120 0.005 0.000 0.252 539 V C 0.768 176.881 176.094 0.031 0.000 1.065 539 V CA 1.265 63.588 62.300 0.038 0.000 1.083 539 V CB -0.349 31.466 31.823 -0.012 0.000 0.692 539 V HN 0.786 nan 8.190 nan 0.000 0.468 540 T N -0.816 113.754 114.554 0.026 0.000 2.903 540 T HA 0.269 4.622 4.350 0.005 0.000 0.299 540 T C -0.336 174.400 174.700 0.059 0.000 1.093 540 T CA -0.567 61.553 62.100 0.034 0.000 1.002 540 T CB 1.800 70.676 68.868 0.013 0.000 1.127 540 T HN 0.188 nan 8.240 nan 0.000 0.488 541 D N 1.928 122.365 120.400 0.061 0.000 2.488 541 D HA 0.044 4.687 4.640 0.005 0.000 0.260 541 D C 0.390 176.744 176.300 0.091 0.000 1.273 541 D CA 0.685 54.721 54.000 0.059 0.000 0.912 541 D CB 0.334 41.159 40.800 0.042 0.000 0.982 541 D HN 0.528 nan 8.370 nan 0.000 0.492 542 D N -0.441 120.041 120.400 0.137 0.000 2.315 542 D HA 0.008 4.651 4.640 0.005 0.000 0.272 542 D C 0.760 177.219 176.300 0.265 0.000 1.238 542 D CA -0.291 53.844 54.000 0.225 0.000 1.160 542 D CB 0.902 41.932 40.800 0.384 0.000 1.780 542 D HN 0.091 nan 8.370 nan 0.000 0.484 543 L N 2.791 124.122 121.223 0.181 0.000 2.265 543 L HA 0.355 4.698 4.340 0.005 0.000 0.288 543 L C -1.016 175.873 176.870 0.032 0.000 1.058 543 L CA -0.205 54.674 54.840 0.065 0.000 0.809 543 L CB 0.488 42.423 42.059 -0.206 0.000 1.179 543 L HN -0.128 nan 8.230 nan 0.000 0.429 544 N N 5.172 123.887 118.700 0.025 0.000 2.319 544 N HA 0.485 5.228 4.740 0.005 0.000 0.305 544 N C -1.335 174.092 175.510 -0.139 0.000 1.103 544 N CA -0.558 52.452 53.050 -0.067 0.000 0.815 544 N CB 2.592 40.997 38.487 -0.137 0.000 1.288 544 N HN 0.415 nan 8.380 nan 0.000 0.493 545 L N 0.952 122.064 121.223 -0.186 0.000 2.331 545 L HA 0.553 4.896 4.340 0.005 0.000 0.275 545 L C -1.179 175.425 176.870 -0.444 0.000 1.022 545 L CA -0.403 54.342 54.840 -0.160 0.000 0.812 545 L CB 0.856 42.936 42.059 0.035 0.000 1.257 545 L HN 0.411 nan 8.230 nan 0.000 0.435 546 F N 4.979 124.847 119.950 -0.137 0.000 2.366 546 F HA 0.438 4.968 4.527 0.005 0.000 0.357 546 F C -0.508 175.147 175.800 -0.242 0.000 1.107 546 F CA -0.372 57.491 58.000 -0.227 0.000 1.208 546 F CB 0.488 39.307 39.000 -0.300 0.000 1.464 546 F HN 0.106 nan 8.300 nan 0.000 0.501 547 L N 2.397 123.530 121.223 -0.149 0.000 2.307 547 L HA 0.927 5.270 4.340 0.005 0.000 0.282 547 L C 0.445 177.324 176.870 0.015 0.000 1.051 547 L CA -0.541 54.276 54.840 -0.037 0.000 0.804 547 L CB 1.490 43.562 42.059 0.022 0.000 1.197 547 L HN 0.637 nan 8.230 nan 0.000 0.431 548 G N 1.299 110.179 108.800 0.134 0.000 2.340 548 G HA2 0.518 4.481 3.960 0.005 0.000 0.298 548 G HA3 0.518 4.481 3.960 0.005 0.000 0.298 548 G C -1.378 173.630 174.900 0.181 0.000 1.498 548 G CA -0.014 45.190 45.100 0.173 0.000 0.847 548 G HN 0.891 nan 8.290 nan 0.000 0.594 549 G N -0.996 107.876 108.800 0.120 0.000 2.645 549 G HA2 0.766 4.729 3.960 0.005 0.000 0.292 549 G HA3 0.766 4.729 3.960 0.005 0.000 0.292 549 G C -1.522 173.331 174.900 -0.078 0.000 1.415 549 G CA -0.643 44.380 45.100 -0.127 0.000 0.785 549 G HN 0.737 nan 8.290 nan 0.000 0.483 550 R N 0.340 120.688 120.500 -0.253 0.000 2.502 550 R HA 0.572 4.914 4.340 0.005 0.000 0.298 550 R C -1.142 175.089 176.300 -0.114 0.000 1.018 550 R CA -0.456 55.602 56.100 -0.070 0.000 0.899 550 R CB 1.984 32.237 30.300 -0.079 0.000 1.181 550 R HN 0.530 nan 8.270 nan 0.000 0.444 551 V N 4.432 124.380 119.914 0.056 0.000 3.403 551 V HA 0.710 4.833 4.120 0.005 0.000 0.305 551 V C -0.615 175.529 176.094 0.083 0.000 1.060 551 V CA -0.125 62.238 62.300 0.106 0.000 1.053 551 V CB 1.837 33.773 31.823 0.189 0.000 1.198 551 V HN 0.600 nan 8.190 nan 0.000 0.447 552 V N 1.954 121.940 119.914 0.120 0.000 3.265 552 V HA 0.547 4.670 4.120 0.005 0.000 0.275 552 V C -2.403 173.822 176.094 0.218 0.000 1.684 552 V CA -0.071 62.330 62.300 0.169 0.000 1.032 552 V CB 2.478 34.441 31.823 0.234 0.000 1.250 552 V HN 1.225 nan 8.190 nan 0.000 0.468 553 D N 2.148 122.670 120.400 0.202 0.000 2.857 553 D HA 0.572 5.215 4.640 0.005 0.000 0.227 553 D C -1.612 174.811 176.300 0.205 0.000 1.192 553 D CA -0.400 53.718 54.000 0.198 0.000 0.857 553 D CB 1.865 42.743 40.800 0.130 0.000 1.645 553 D HN 0.598 nan 8.370 nan 0.000 0.482 554 Y N 0.938 121.279 120.300 0.068 0.000 2.409 554 Y HA 0.572 5.125 4.550 0.005 0.000 0.343 554 Y C -0.875 175.045 175.900 0.033 0.000 0.973 554 Y CA -0.963 57.152 58.100 0.025 0.000 1.064 554 Y CB 1.906 40.337 38.460 -0.047 0.000 1.207 554 Y HN 0.572 nan 8.280 nan 0.000 0.452 555 R N 4.967 125.534 120.500 0.111 0.000 2.510 555 R HA 0.540 4.883 4.340 0.005 0.000 0.294 555 R C -2.193 174.180 176.300 0.122 0.000 1.056 555 R CA -0.452 55.730 56.100 0.136 0.000 0.918 555 R CB 1.633 31.983 30.300 0.083 0.000 1.187 555 R HN 0.578 nan 8.270 nan 0.000 0.437 556 V N 5.246 125.284 119.914 0.208 0.000 2.611 556 V HA 0.163 4.286 4.120 0.005 0.000 0.286 556 V C -0.256 175.933 176.094 0.158 0.000 1.118 556 V CA -0.252 62.172 62.300 0.206 0.000 1.334 556 V CB 0.811 32.815 31.823 0.302 0.000 1.555 556 V HN 0.831 nan 8.190 nan 0.000 0.594 557 T N 0.864 115.493 114.554 0.124 0.000 2.736 557 T HA 0.512 4.865 4.350 0.005 0.000 0.275 557 T C 0.749 175.507 174.700 0.097 0.000 0.962 557 T CA 0.469 62.628 62.100 0.098 0.000 1.214 557 T CB 0.814 69.729 68.868 0.078 0.000 0.904 557 T HN 0.696 nan 8.240 nan 0.000 0.529 558 G N 1.458 110.311 108.800 0.088 0.000 3.310 558 G HA2 0.514 4.476 3.960 0.005 0.000 0.174 558 G HA3 0.514 4.476 3.960 0.005 0.000 0.174 558 G C 0.046 174.969 174.900 0.038 0.000 1.097 558 G CA -0.786 44.356 45.100 0.071 0.000 0.795 558 G HN 0.625 nan 8.290 nan 0.000 0.670 559 L N -0.237 120.996 121.223 0.017 0.000 2.693 559 L HA 0.510 4.853 4.340 0.005 0.000 0.235 559 L C 0.193 177.064 176.870 0.002 0.000 1.127 559 L CA 0.023 54.859 54.840 -0.007 0.000 0.914 559 L CB 0.107 42.142 42.059 -0.040 0.000 1.193 559 L HN 0.309 nan 8.230 nan 0.000 0.502 560 N N -0.985 117.734 118.700 0.031 0.000 2.381 560 N HA 0.391 5.134 4.740 0.005 0.000 0.294 560 N C -2.571 172.980 175.510 0.070 0.000 1.216 560 N CA -1.738 51.337 53.050 0.041 0.000 0.803 560 N CB 1.507 40.024 38.487 0.051 0.000 1.372 560 N HN -0.283 nan 8.380 nan 0.000 0.500 561 P HA -0.127 nan 4.420 nan 0.000 0.090 561 P C -0.882 176.470 177.300 0.088 0.000 0.629 561 P CA 0.722 63.867 63.100 0.075 0.000 1.141 561 P CB -0.959 30.792 31.700 0.085 0.000 1.625 562 T N 3.489 118.090 114.554 0.078 0.000 2.723 562 T HA 0.021 4.374 4.350 0.005 0.000 0.260 562 T C 0.805 175.558 174.700 0.089 0.000 1.019 562 T CA 0.782 62.933 62.100 0.085 0.000 1.155 562 T CB -0.519 68.391 68.868 0.069 0.000 1.024 562 T HN 0.305 nan 8.240 nan 0.000 0.491 563 I N 0.669 121.301 120.570 0.103 0.000 2.802 563 I HA 0.896 5.069 4.170 0.005 0.000 0.298 563 I C -0.604 175.580 176.117 0.112 0.000 1.176 563 I CA -1.517 59.839 61.300 0.092 0.000 1.025 563 I CB 2.636 40.681 38.000 0.076 0.000 1.243 563 I HN 0.734 nan 8.210 nan 0.000 0.424 564 R N 2.507 123.066 120.500 0.098 0.000 2.692 564 R HA 0.635 4.978 4.340 0.005 0.000 0.269 564 R C -1.836 174.523 176.300 0.099 0.000 1.030 564 R CA -0.762 55.415 56.100 0.129 0.000 0.882 564 R CB 2.331 32.708 30.300 0.128 0.000 1.250 564 R HN 0.668 nan 8.270 nan 0.000 0.465 565 E N 0.554 120.829 120.200 0.126 0.000 2.367 565 E HA 0.533 4.886 4.350 0.005 0.000 0.273 565 E C -1.703 174.998 176.600 0.168 0.000 0.903 565 E CA -0.577 55.895 56.400 0.121 0.000 0.764 565 E CB 2.576 32.325 29.700 0.081 0.000 1.252 565 E HN 0.594 nan 8.360 nan 0.000 0.446 566 S N -0.607 115.191 115.700 0.162 0.000 2.570 566 S HA 0.554 5.027 4.470 0.005 0.000 0.270 566 S C 0.204 174.895 174.600 0.151 0.000 1.149 566 S CA 0.396 58.691 58.200 0.158 0.000 0.837 566 S CB 1.236 64.508 63.200 0.120 0.000 1.124 566 S HN 0.784 nan 8.310 nan 0.000 0.465 567 G N 1.973 110.859 108.800 0.144 0.000 2.166 567 G HA2 -0.242 3.720 3.960 0.005 0.000 0.260 567 G HA3 -0.242 3.720 3.960 0.005 0.000 0.260 567 G C -0.002 174.986 174.900 0.147 0.000 0.986 567 G CA 0.863 46.041 45.100 0.130 0.000 0.683 567 G HN 0.790 nan 8.290 nan 0.000 0.527 568 R N -0.365 120.237 120.500 0.169 0.000 2.490 568 R HA 0.608 4.951 4.340 0.005 0.000 0.280 568 R C -0.428 175.924 176.300 0.085 0.000 1.077 568 R CA -1.295 54.883 56.100 0.129 0.000 1.065 568 R CB -0.018 30.386 30.300 0.174 0.000 1.003 568 R HN 0.201 nan 8.270 nan 0.000 0.470 569 F N 5.570 125.470 119.950 -0.084 0.000 2.411 569 F HA 0.489 5.019 4.527 0.005 0.000 0.352 569 F C -0.644 175.068 175.800 -0.148 0.000 1.123 569 F CA -1.057 56.896 58.000 -0.079 0.000 1.044 569 F CB 0.723 39.714 39.000 -0.015 0.000 1.135 569 F HN 0.408 nan 8.300 nan 0.000 0.461 570 I N 8.907 129.038 120.570 -0.730 0.000 2.330 570 I HA 0.373 4.546 4.170 0.005 0.000 0.289 570 I C -2.426 173.147 176.117 -0.906 0.000 1.001 570 I CA -1.911 58.993 61.300 -0.660 0.000 1.193 570 I CB 1.552 39.244 38.000 -0.513 0.000 1.345 570 I HN 0.402 nan 8.210 nan 0.000 0.461 571 P HA 0.250 nan 4.420 nan 0.000 0.290 571 P C -1.727 175.538 177.300 -0.058 0.000 1.283 571 P CA -0.644 62.243 63.100 -0.355 0.000 0.869 571 P CB 1.912 33.676 31.700 0.107 0.000 1.100 572 Y N 2.007 122.249 120.300 -0.096 0.000 2.327 572 Y HA 0.478 5.031 4.550 0.005 0.000 0.325 572 Y C -1.624 174.313 175.900 0.062 0.000 0.999 572 Y CA -0.862 57.200 58.100 -0.064 0.000 1.195 572 Y CB 1.108 39.501 38.460 -0.112 0.000 1.132 572 Y HN 0.065 nan 8.280 nan 0.000 0.455 573 V N 5.474 125.232 119.914 -0.259 0.000 2.612 573 V HA 0.918 5.041 4.120 0.005 0.000 0.301 573 V C -0.125 175.851 176.094 -0.198 0.000 1.059 573 V CA -0.209 61.989 62.300 -0.171 0.000 0.886 573 V CB 1.456 33.318 31.823 0.065 0.000 1.007 573 V HN 0.961 nan 8.190 nan 0.000 0.426 574 G N 2.679 111.389 108.800 -0.151 0.000 2.649 574 G HA2 0.962 4.925 3.960 0.005 0.000 0.290 574 G HA3 0.962 4.925 3.960 0.005 0.000 0.290 574 G C -1.488 173.563 174.900 0.253 0.000 1.426 574 G CA -0.109 45.001 45.100 0.017 0.000 0.794 574 G HN 1.326 nan 8.290 nan 0.000 0.483 575 A N -1.080 121.908 122.820 0.280 0.000 2.577 575 A HA 0.782 5.105 4.320 0.005 0.000 0.297 575 A C -1.602 176.156 177.584 0.290 0.000 1.060 575 A CA -0.335 51.858 52.037 0.260 0.000 0.697 575 A CB 1.748 20.819 19.000 0.118 0.000 1.281 575 A HN 2.060 nan 8.150 nan 0.000 0.402 576 V N 2.558 122.641 119.914 0.281 0.000 2.555 576 V HA 0.791 4.914 4.120 0.005 0.000 0.302 576 V C -1.833 174.436 176.094 0.292 0.000 1.038 576 V CA -0.576 61.902 62.300 0.296 0.000 0.887 576 V CB 1.736 33.728 31.823 0.282 0.000 0.991 576 V HN 1.086 nan 8.190 nan 0.000 0.434 577 Y N 4.607 124.980 120.300 0.122 0.000 2.350 577 Y HA 0.585 5.138 4.550 0.005 0.000 0.338 577 Y C -0.521 175.427 175.900 0.080 0.000 0.961 577 Y CA -2.122 56.029 58.100 0.084 0.000 1.100 577 Y CB 1.692 40.195 38.460 0.072 0.000 1.179 577 Y HN 0.725 nan 8.280 nan 0.000 0.454 578 D N 7.622 128.092 120.400 0.116 0.000 2.374 578 D HA 0.181 4.824 4.640 0.005 0.000 0.240 578 D C 1.022 177.117 176.300 -0.342 0.000 1.229 578 D CA 0.206 54.158 54.000 -0.079 0.000 0.895 578 D CB 0.918 41.728 40.800 0.016 0.000 1.046 578 D HN 0.551 nan 8.370 nan 0.000 0.498 579 L N 1.198 122.239 121.223 -0.302 0.000 1.958 579 L HA 0.019 4.362 4.340 0.005 0.000 0.215 579 L C 1.509 178.288 176.870 -0.152 0.000 1.146 579 L CA 0.160 54.823 54.840 -0.295 0.000 1.182 579 L CB -0.425 41.540 42.059 -0.156 0.000 1.060 579 L HN 0.381 nan 8.230 nan 0.000 0.623 580 N N 0.354 119.011 118.700 -0.071 0.000 2.294 580 N HA -0.091 4.652 4.740 0.005 0.000 0.248 580 N C 0.279 175.734 175.510 -0.092 0.000 1.300 580 N CA -0.078 52.937 53.050 -0.058 0.000 0.925 580 N CB 0.829 39.304 38.487 -0.019 0.000 1.188 580 N HN 0.224 nan 8.380 nan 0.000 0.512 581 D N -0.133 120.208 120.400 -0.099 0.000 2.310 581 D HA -0.049 4.594 4.640 0.005 0.000 0.212 581 D C 0.911 177.098 176.300 -0.188 0.000 0.965 581 D CA 1.063 54.996 54.000 -0.111 0.000 0.879 581 D CB 0.240 40.986 40.800 -0.090 0.000 0.921 581 D HN 0.483 nan 8.370 nan 0.000 0.510 582 T N -0.345 114.043 114.554 -0.277 0.000 3.440 582 T HA 0.026 4.379 4.350 0.005 0.000 0.209 582 T C 0.577 174.986 174.700 -0.485 0.000 0.906 582 T CA -0.022 61.756 62.100 -0.538 0.000 1.757 582 T CB -0.459 67.885 68.868 -0.873 0.000 1.568 582 T HN -0.111 nan 8.240 nan 0.000 0.454 583 Y N 1.696 121.895 120.300 -0.167 0.000 2.469 583 Y HA 0.417 4.970 4.550 0.005 0.000 0.353 583 Y C 0.902 176.757 175.900 -0.074 0.000 1.269 583 Y CA -0.155 57.886 58.100 -0.100 0.000 1.504 583 Y CB 0.132 38.559 38.460 -0.056 0.000 1.369 583 Y HN 0.177 nan 8.280 nan 0.000 0.654 584 S N -0.960 114.836 115.700 0.160 0.000 2.567 584 S HA 0.631 5.104 4.470 0.005 0.000 0.270 584 S C -1.458 173.243 174.600 0.169 0.000 1.152 584 S CA -0.902 57.357 58.200 0.099 0.000 0.835 584 S CB 1.432 64.674 63.200 0.070 0.000 1.115 584 S HN 0.602 nan 8.310 nan 0.000 0.459 585 V N 0.802 120.828 119.914 0.187 0.000 2.914 585 V HA 1.001 5.124 4.120 0.005 0.000 0.314 585 V C -1.344 174.964 176.094 0.358 0.000 1.084 585 V CA -0.782 61.676 62.300 0.264 0.000 0.963 585 V CB 1.243 33.172 31.823 0.176 0.000 1.025 585 V HN 1.034 nan 8.190 nan 0.000 0.432 586 Y N 1.046 121.423 120.300 0.128 0.000 2.615 586 Y HA 1.009 5.562 4.550 0.005 0.000 0.341 586 Y C -0.585 175.383 175.900 0.113 0.000 1.089 586 Y CA -1.200 56.976 58.100 0.127 0.000 1.049 586 Y CB 1.408 39.937 38.460 0.115 0.000 1.296 586 Y HN 1.280 nan 8.280 nan 0.000 0.470 587 A N 1.401 124.213 122.820 -0.013 0.000 2.572 587 A HA 0.907 5.230 4.320 0.005 0.000 0.295 587 A C -1.076 176.528 177.584 0.034 0.000 1.072 587 A CA -0.148 51.824 52.037 -0.110 0.000 0.691 587 A CB 1.369 20.357 19.000 -0.021 0.000 1.291 587 A HN 1.893 nan 8.150 nan 0.000 0.404 588 S N -0.217 115.509 115.700 0.043 0.000 2.552 588 S HA 0.584 5.057 4.470 0.005 0.000 0.272 588 S C -1.597 173.082 174.600 0.131 0.000 1.150 588 S CA -0.424 57.819 58.200 0.072 0.000 0.849 588 S CB 1.282 64.529 63.200 0.079 0.000 1.113 588 S HN 1.803 nan 8.310 nan 0.000 0.458 589 Y N 2.742 123.017 120.300 -0.042 0.000 2.748 589 Y HA 0.468 5.021 4.550 0.005 0.000 0.359 589 Y C 0.080 175.929 175.900 -0.085 0.000 1.030 589 Y CA -0.310 57.747 58.100 -0.072 0.000 1.169 589 Y CB 0.374 38.833 38.460 -0.001 0.000 1.127 589 Y HN 0.962 nan 8.280 nan 0.000 0.644 590 T N 0.420 114.758 114.554 -0.360 0.000 2.904 590 T HA 0.462 4.815 4.350 0.005 0.000 0.290 590 T C -0.542 173.811 174.700 -0.578 0.000 1.018 590 T CA -0.440 61.474 62.100 -0.309 0.000 1.075 590 T CB 2.228 71.015 68.868 -0.135 0.000 0.986 590 T HN 0.607 nan 8.240 nan 0.000 0.523 591 D N -0.287 119.843 120.400 -0.449 0.000 2.566 591 D HA 0.766 5.409 4.640 0.005 0.000 0.254 591 D C -1.174 174.953 176.300 -0.288 0.000 1.090 591 D CA -0.842 52.899 54.000 -0.432 0.000 1.034 591 D CB 1.822 42.346 40.800 -0.460 0.000 1.434 591 D HN 0.836 nan 8.370 nan 0.000 0.509 592 I N 1.074 121.506 120.570 -0.230 0.000 2.614 592 I HA 0.379 4.552 4.170 0.005 0.000 0.300 592 I C -1.953 174.176 176.117 0.020 0.000 1.825 592 I CA -0.713 60.509 61.300 -0.129 0.000 0.951 592 I CB 0.942 38.879 38.000 -0.105 0.000 1.487 592 I HN 0.457 nan 8.210 nan 0.000 0.581 596 Q N 0.851 120.486 119.800 -0.274 0.000 2.471 596 Q HA 0.250 4.593 4.340 0.005 0.000 0.223 596 Q C -0.125 175.778 176.000 -0.162 0.000 1.045 596 Q CA 0.095 55.797 55.803 -0.170 0.000 0.956 596 Q CB 0.596 29.303 28.738 -0.051 0.000 1.249 596 Q HN 0.358 nan 8.270 nan 0.000 0.549 597 D N -0.690 119.564 120.400 -0.244 0.000 2.358 597 D HA 0.049 4.692 4.640 0.005 0.000 0.244 597 D C 0.432 176.663 176.300 -0.114 0.000 1.163 597 D CA 0.163 53.840 54.000 -0.537 0.000 0.945 597 D CB 0.866 40.694 40.800 -1.620 0.000 1.152 597 D HN 0.383 nan 8.370 nan 0.000 0.451 598 S N -0.345 115.576 115.700 0.369 0.000 2.481 598 S HA -0.079 4.394 4.470 0.005 0.000 0.231 598 S C 1.609 176.537 174.600 0.546 0.000 0.996 598 S CA 0.210 58.708 58.200 0.497 0.000 0.942 598 S CB -0.155 63.319 63.200 0.457 0.000 0.768 598 S HN 0.534 nan 8.310 nan 0.000 0.520 599 W N 0.640 121.844 121.300 -0.160 0.000 2.333 599 W HA -0.132 4.530 4.660 0.005 0.000 0.316 599 W C 0.004 176.483 176.519 -0.066 0.000 1.215 599 W CA -0.221 57.016 57.345 -0.180 0.000 1.278 599 W CB -0.666 28.520 29.460 -0.457 0.000 1.154 599 W HN 0.251 nan 8.180 nan 0.000 0.486 600 Y N 1.876 122.339 120.300 0.272 0.000 2.605 600 Y HA 0.221 4.774 4.550 0.005 0.000 0.336 600 Y C 0.711 176.704 175.900 0.155 0.000 1.111 600 Y CA -0.027 58.152 58.100 0.132 0.000 1.422 600 Y CB -0.158 38.226 38.460 -0.127 0.000 1.193 600 Y HN -0.205 nan 8.280 nan 0.000 0.526 601 R N 2.255 122.961 120.500 0.343 0.000 2.739 601 R HA 0.305 4.648 4.340 0.005 0.000 0.271 601 R C -0.935 175.428 176.300 0.105 0.000 1.010 601 R CA -0.933 55.276 56.100 0.182 0.000 0.897 601 R CB 2.091 32.484 30.300 0.154 0.000 1.236 601 R HN 0.757 nan 8.270 nan 0.000 0.466 602 D N -0.961 119.459 120.400 0.032 0.000 2.494 602 D HA 0.083 4.726 4.640 0.005 0.000 0.259 602 D C 0.847 177.069 176.300 -0.129 0.000 1.109 602 D CA -0.217 53.753 54.000 -0.050 0.000 1.040 602 D CB 0.755 41.534 40.800 -0.034 0.000 1.175 602 D HN 0.399 nan 8.370 nan 0.000 0.584 603 S N -0.002 115.557 115.700 -0.234 0.000 2.434 603 S HA -0.334 4.139 4.470 0.005 0.000 0.250 603 S C 1.843 176.359 174.600 -0.140 0.000 1.102 603 S CA 2.278 60.280 58.200 -0.330 0.000 1.104 603 S CB -0.838 62.230 63.200 -0.220 0.000 0.957 603 S HN 0.537 nan 8.310 nan 0.000 0.456 604 S N 1.790 117.456 115.700 -0.058 0.000 2.294 604 S HA 0.146 4.619 4.470 0.005 0.000 0.203 604 S C 0.938 175.552 174.600 0.023 0.000 1.022 604 S CA 0.993 59.193 58.200 0.000 0.000 0.955 604 S CB -0.324 62.881 63.200 0.008 0.000 0.943 604 S HN 0.795 nan 8.310 nan 0.000 0.472 605 N N -0.557 118.160 118.700 0.028 0.000 3.503 605 N HA 0.081 4.824 4.740 0.005 0.000 0.145 605 N C -1.877 173.667 175.510 0.056 0.000 1.029 605 N CA -0.058 53.023 53.050 0.051 0.000 2.824 605 N CB 0.078 38.600 38.487 0.058 0.000 1.282 605 N HN 0.009 nan 8.380 nan 0.000 0.780 606 K N 1.261 121.690 120.400 0.048 0.000 2.244 606 K HA 0.442 4.765 4.320 0.005 0.000 0.260 606 K C -0.345 176.296 176.600 0.068 0.000 0.951 606 K CA -0.790 55.529 56.287 0.053 0.000 0.826 606 K CB 1.206 33.729 32.500 0.038 0.000 1.108 606 K HN 0.354 nan 8.250 nan 0.000 0.433 607 L N 2.121 123.392 121.223 0.080 0.000 2.623 607 L HA 0.233 4.576 4.340 0.005 0.000 0.281 607 L C 0.193 177.098 176.870 0.060 0.000 1.150 607 L CA -0.406 54.492 54.840 0.098 0.000 0.965 607 L CB -0.748 41.370 42.059 0.097 0.000 1.303 607 L HN 0.357 nan 8.230 nan 0.000 0.467 608 L N 2.871 124.128 121.223 0.056 0.000 2.837 608 L HA -0.182 4.161 4.340 0.005 0.000 0.300 608 L C 1.035 177.899 176.870 -0.010 0.000 1.211 608 L CA 0.413 55.260 54.840 0.011 0.000 0.890 608 L CB -0.367 41.680 42.059 -0.019 0.000 1.200 608 L HN 0.669 nan 8.230 nan 0.000 0.492 609 E N 5.438 125.633 120.200 -0.008 0.000 2.516 609 E HA -0.074 4.279 4.350 0.005 0.000 0.270 609 E C -2.050 174.521 176.600 -0.048 0.000 1.130 609 E CA -0.740 55.653 56.400 -0.012 0.000 1.023 609 E CB -0.371 29.335 29.700 0.010 0.000 1.004 609 E HN 0.400 nan 8.360 nan 0.000 0.463 610 P HA -0.147 nan 4.420 nan 0.000 0.264 610 P C -0.478 176.765 177.300 -0.095 0.000 1.183 610 P CA 0.236 63.253 63.100 -0.139 0.000 0.763 610 P CB 0.498 32.060 31.700 -0.230 0.000 0.807 611 D N 2.586 122.898 120.400 -0.148 0.000 2.349 611 D HA 0.025 4.668 4.640 0.005 0.000 0.266 611 D C -0.097 176.154 176.300 -0.082 0.000 1.293 611 D CA 0.594 54.512 54.000 -0.137 0.000 0.926 611 D CB 0.218 40.895 40.800 -0.206 0.000 1.090 611 D HN 0.357 nan 8.370 nan 0.000 0.502 612 E N 1.671 121.859 120.200 -0.021 0.000 2.299 612 E HA 0.765 5.118 4.350 0.005 0.000 0.260 612 E C -0.639 175.955 176.600 -0.009 0.000 0.944 612 E CA -1.080 55.339 56.400 0.031 0.000 0.815 612 E CB 1.687 31.446 29.700 0.098 0.000 1.252 612 E HN 0.482 nan 8.360 nan 0.000 0.418 613 G N 0.942 109.728 108.800 -0.023 0.000 2.579 613 G HA2 0.418 4.381 3.960 0.005 0.000 0.292 613 G HA3 0.418 4.381 3.960 0.005 0.000 0.292 613 G C -1.926 172.914 174.900 -0.100 0.000 1.484 613 G CA -0.675 44.413 45.100 -0.020 0.000 0.813 613 G HN 0.371 nan 8.290 nan 0.000 0.515 614 Q N -0.162 119.563 119.800 -0.126 0.000 2.347 614 Q HA 0.501 4.844 4.340 0.005 0.000 0.271 614 Q C -0.714 175.034 176.000 -0.420 0.000 1.064 614 Q CA -0.904 54.671 55.803 -0.379 0.000 0.800 614 Q CB 2.487 30.919 28.738 -0.509 0.000 1.304 614 Q HN 0.520 nan 8.270 nan 0.000 0.438 615 N N 1.209 119.660 118.700 -0.416 0.000 2.457 615 N HA 0.249 4.992 4.740 0.005 0.000 0.250 615 N C -1.738 173.618 175.510 -0.257 0.000 0.982 615 N CA -0.235 52.672 53.050 -0.239 0.000 0.941 615 N CB 0.454 38.874 38.487 -0.112 0.000 1.120 615 N HN 0.422 nan 8.380 nan 0.000 0.505 616 Y N 1.657 121.954 120.300 -0.005 0.000 2.425 616 Y HA 0.306 4.859 4.550 0.005 0.000 0.347 616 Y C 0.572 176.501 175.900 0.049 0.000 0.976 616 Y CA -0.436 57.680 58.100 0.026 0.000 1.190 616 Y CB 0.610 39.044 38.460 -0.043 0.000 1.136 616 Y HN 0.476 nan 8.280 nan 0.000 0.517 617 E N 3.428 123.730 120.200 0.171 0.000 2.288 617 E HA 0.740 5.093 4.350 0.005 0.000 0.268 617 E C -1.655 174.896 176.600 -0.081 0.000 0.885 617 E CA -0.834 55.621 56.400 0.092 0.000 0.767 617 E CB 1.970 31.739 29.700 0.115 0.000 1.220 617 E HN 0.651 nan 8.360 nan 0.000 0.427 618 I N 2.730 123.204 120.570 -0.160 0.000 2.667 618 I HA 0.596 4.769 4.170 0.005 0.000 0.288 618 I C -0.926 175.053 176.117 -0.230 0.000 1.267 618 I CA -0.183 60.932 61.300 -0.308 0.000 1.055 618 I CB 1.627 39.549 38.000 -0.130 0.000 1.294 618 I HN 0.661 nan 8.210 nan 0.000 0.429 619 G N 6.416 114.914 108.800 -0.504 0.000 2.608 619 G HA2 0.603 4.565 3.960 0.005 0.000 0.291 619 G HA3 0.603 4.565 3.960 0.005 0.000 0.291 619 G C -2.283 172.813 174.900 0.327 0.000 1.425 619 G CA -0.570 44.576 45.100 0.076 0.000 0.787 619 G HN 0.600 nan 8.290 nan 0.000 0.484 620 I N -0.243 120.537 120.570 0.350 0.000 2.545 620 I HA 0.668 4.840 4.170 0.005 0.000 0.292 620 I C -0.599 175.680 176.117 0.270 0.000 1.040 620 I CA -0.919 60.557 61.300 0.294 0.000 1.068 620 I CB 1.842 39.935 38.000 0.155 0.000 1.251 620 I HN 0.455 nan 8.210 nan 0.000 0.424 621 K N 4.391 124.930 120.400 0.231 0.000 2.280 621 K HA 0.880 5.203 4.320 0.005 0.000 0.234 621 K C -0.781 175.941 176.600 0.203 0.000 1.028 621 K CA -1.037 55.348 56.287 0.164 0.000 0.882 621 K CB 2.016 34.540 32.500 0.041 0.000 1.194 621 K HN 0.773 nan 8.250 nan 0.000 0.458 622 G N 1.320 110.207 108.800 0.145 0.000 2.635 622 G HA2 0.251 4.214 3.960 0.005 0.000 0.295 622 G HA3 0.251 4.214 3.960 0.005 0.000 0.295 622 G C -1.651 173.187 174.900 -0.103 0.000 1.359 622 G CA -0.673 44.411 45.100 -0.027 0.000 1.232 622 G HN 0.596 nan 8.290 nan 0.000 0.597 623 E N 0.739 120.758 120.200 -0.302 0.000 2.221 623 E HA 0.764 5.117 4.350 0.005 0.000 0.268 623 E C -1.611 174.757 176.600 -0.386 0.000 0.933 623 E CA -1.142 55.172 56.400 -0.144 0.000 0.809 623 E CB 2.230 31.895 29.700 -0.059 0.000 1.190 623 E HN 0.404 nan 8.360 nan 0.000 0.406 624 Y N 1.070 121.330 120.300 -0.068 0.000 2.361 624 Y HA 0.379 4.932 4.550 0.005 0.000 0.328 624 Y C -0.649 175.230 175.900 -0.035 0.000 1.044 624 Y CA -1.658 56.403 58.100 -0.064 0.000 1.085 624 Y CB 1.532 39.956 38.460 -0.061 0.000 1.194 624 Y HN 0.565 nan 8.280 nan 0.000 0.438 625 L N 3.887 125.169 121.223 0.099 0.000 2.878 625 L HA -0.254 4.089 4.340 0.005 0.000 0.717 625 L C 0.464 177.359 176.870 0.040 0.000 1.168 625 L CA 0.623 55.501 54.840 0.062 0.000 1.349 625 L CB -1.001 41.100 42.059 0.071 0.000 2.015 625 L HN 0.909 nan 8.230 nan 0.000 0.935 626 D N 0.944 121.355 120.400 0.019 0.000 2.673 626 D HA -0.256 4.387 4.640 0.005 0.000 0.182 626 D C 1.128 177.437 176.300 0.016 0.000 1.212 626 D CA 3.253 57.261 54.000 0.012 0.000 1.088 626 D CB -0.412 40.397 40.800 0.015 0.000 1.101 626 D HN 1.453 nan 8.370 nan 0.000 0.409 627 G N -2.047 106.771 108.800 0.030 0.000 2.332 627 G HA2 -0.128 3.835 3.960 0.005 0.000 0.216 627 G HA3 -0.128 3.835 3.960 0.005 0.000 0.216 627 G C 0.618 175.545 174.900 0.045 0.000 1.041 627 G CA 0.427 45.548 45.100 0.035 0.000 0.836 627 G HN 0.329 nan 8.290 nan 0.000 0.530 628 R N -1.031 119.500 120.500 0.052 0.000 2.127 628 R HA 0.408 4.751 4.340 0.005 0.000 0.217 628 R C 0.863 177.193 176.300 0.049 0.000 1.074 628 R CA 0.815 56.942 56.100 0.045 0.000 0.991 628 R CB 0.099 30.423 30.300 0.039 0.000 0.895 628 R HN 0.384 nan 8.270 nan 0.000 0.450 629 L N -0.084 121.185 121.223 0.078 0.000 2.362 629 L HA 0.438 4.781 4.340 0.005 0.000 0.271 629 L C -1.492 175.474 176.870 0.160 0.000 1.002 629 L CA -0.517 54.364 54.840 0.068 0.000 0.818 629 L CB 1.933 43.978 42.059 -0.024 0.000 1.298 629 L HN 0.026 nan 8.230 nan 0.000 0.420 630 N N 1.393 120.167 118.700 0.123 0.000 2.478 630 N HA 0.651 5.394 4.740 0.005 0.000 0.291 630 N C -1.405 174.185 175.510 0.135 0.000 1.090 630 N CA -0.363 52.774 53.050 0.146 0.000 0.911 630 N CB 1.589 40.124 38.487 0.080 0.000 1.546 630 N HN 0.782 nan 8.380 nan 0.000 0.500 631 T N -0.535 114.140 114.554 0.201 0.000 2.940 631 T HA 0.845 5.198 4.350 0.005 0.000 0.288 631 T C -0.510 174.285 174.700 0.159 0.000 1.045 631 T CA -0.723 61.486 62.100 0.180 0.000 1.018 631 T CB 1.670 70.695 68.868 0.261 0.000 1.151 631 T HN 0.487 nan 8.240 nan 0.000 0.529 632 S N 0.661 116.444 115.700 0.138 0.000 2.669 632 S HA 0.497 4.970 4.470 0.005 0.000 0.304 632 S C -1.480 173.198 174.600 0.131 0.000 1.021 632 S CA -1.126 57.157 58.200 0.138 0.000 0.854 632 S CB 0.369 63.626 63.200 0.095 0.000 1.048 632 S HN 1.805 nan 8.310 nan 0.000 0.452 633 L N 1.442 122.756 121.223 0.152 0.000 2.464 633 L HA 1.055 5.398 4.340 0.005 0.000 0.266 633 L C -0.760 176.207 176.870 0.162 0.000 0.965 633 L CA -0.588 54.321 54.840 0.114 0.000 0.833 633 L CB 1.319 43.401 42.059 0.038 0.000 1.296 633 L HN 1.357 nan 8.230 nan 0.000 0.405 634 A N 2.586 125.488 122.820 0.137 0.000 2.564 634 A HA 0.852 5.175 4.320 0.005 0.000 0.288 634 A C -2.127 175.470 177.584 0.022 0.000 1.164 634 A CA -0.547 51.609 52.037 0.200 0.000 0.712 634 A CB 1.438 20.642 19.000 0.339 0.000 1.303 634 A HN 0.677 nan 8.150 nan 0.000 0.418 635 Y N 0.263 120.615 120.300 0.087 0.000 2.328 635 Y HA 0.580 5.133 4.550 0.005 0.000 0.336 635 Y C -0.440 175.486 175.900 0.043 0.000 0.960 635 Y CA -0.784 57.324 58.100 0.013 0.000 1.134 635 Y CB 1.367 39.811 38.460 -0.027 0.000 1.166 635 Y HN 0.594 nan 8.280 nan 0.000 0.464 636 F N -0.097 119.943 119.950 0.150 0.000 2.532 636 F HA 0.853 5.383 4.527 0.005 0.000 0.321 636 F C -0.812 175.032 175.800 0.074 0.000 1.089 636 F CA -1.484 56.568 58.000 0.088 0.000 0.926 636 F CB 1.862 40.886 39.000 0.041 0.000 1.168 636 F HN 0.421 nan 8.300 nan 0.000 0.459 637 E N 3.772 124.094 120.200 0.204 0.000 2.278 637 E HA 0.583 4.936 4.350 0.005 0.000 0.272 637 E C -1.662 174.991 176.600 0.089 0.000 0.890 637 E CA -0.616 55.844 56.400 0.101 0.000 0.770 637 E CB 1.955 31.682 29.700 0.044 0.000 1.212 637 E HN 0.777 nan 8.360 nan 0.000 0.415 638 I N 3.040 123.675 120.570 0.107 0.000 2.493 638 I HA 0.381 4.554 4.170 0.005 0.000 0.298 638 I C -0.453 175.781 176.117 0.195 0.000 0.998 638 I CA -0.780 60.577 61.300 0.095 0.000 1.137 638 I CB 1.649 39.770 38.000 0.202 0.000 1.310 638 I HN 0.502 nan 8.210 nan 0.000 0.445 639 H N 4.028 123.220 119.070 0.204 0.000 2.646 639 H HA 0.331 4.890 4.556 0.005 0.000 0.328 639 H C -0.951 174.475 175.328 0.165 0.000 0.998 639 H CA -0.670 55.499 56.048 0.202 0.000 1.225 639 H CB 1.961 31.887 29.762 0.274 0.000 1.457 639 H HN 0.538 nan 8.280 nan 0.000 0.505 640 E N 2.790 123.167 120.200 0.295 0.000 2.191 640 E HA 0.181 4.534 4.350 0.005 0.000 0.278 640 E C -0.857 175.815 176.600 0.120 0.000 0.972 640 E CA -0.693 55.827 56.400 0.200 0.000 0.804 640 E CB 1.302 31.163 29.700 0.269 0.000 1.110 640 E HN 0.586 nan 8.360 nan 0.000 0.394 641 E N 2.230 122.472 120.200 0.070 0.000 2.212 641 E HA 0.251 4.604 4.350 0.005 0.000 0.268 641 E C -0.942 175.661 176.600 0.005 0.000 0.902 641 E CA -0.676 55.751 56.400 0.045 0.000 0.779 641 E CB 1.132 30.866 29.700 0.057 0.000 1.172 641 E HN 0.420 nan 8.360 nan 0.000 0.409 642 N N 2.069 120.766 118.700 -0.004 0.000 2.705 642 N HA -0.261 4.482 4.740 0.005 0.000 0.255 642 N C -0.641 174.821 175.510 -0.080 0.000 1.008 642 N CA 0.640 53.668 53.050 -0.037 0.000 0.742 642 N CB -0.902 37.563 38.487 -0.037 0.000 0.906 642 N HN 0.498 nan 8.380 nan 0.000 0.541 643 R N 0.570 121.033 120.500 -0.062 0.000 2.491 643 R HA 0.355 4.698 4.340 0.005 0.000 0.283 643 R C 0.271 176.476 176.300 -0.157 0.000 1.072 643 R CA -0.038 56.006 56.100 -0.094 0.000 1.048 643 R CB 0.465 30.756 30.300 -0.016 0.000 0.983 643 R HN 0.289 nan 8.270 nan 0.000 0.450 644 A N 4.466 127.108 122.820 -0.298 0.000 2.457 644 A HA 0.106 4.429 4.320 0.005 0.000 0.298 644 A C -0.322 177.096 177.584 -0.277 0.000 1.288 644 A CA -0.241 51.526 52.037 -0.451 0.000 0.956 644 A CB 0.207 18.564 19.000 -1.071 0.000 1.135 644 A HN 0.764 nan 8.150 nan 0.000 0.535 645 E N 2.775 122.919 120.200 -0.092 0.000 2.183 645 E HA 0.387 4.740 4.350 0.005 0.000 0.271 645 E C -0.186 176.527 176.600 0.187 0.000 0.919 645 E CA -0.612 55.814 56.400 0.042 0.000 0.781 645 E CB 0.773 30.495 29.700 0.037 0.000 1.140 645 E HN 0.689 nan 8.360 nan 0.000 0.402 646 E N 3.516 123.898 120.200 0.302 0.000 2.415 646 E HA -0.000 4.353 4.350 0.005 0.000 0.260 646 E C -0.253 176.351 176.600 0.007 0.000 1.016 646 E CA -0.359 56.163 56.400 0.205 0.000 0.924 646 E CB 0.514 30.328 29.700 0.189 0.000 0.961 646 E HN 0.426 nan 8.360 nan 0.000 0.459 647 D N 2.633 122.953 120.400 -0.133 0.000 2.449 647 D HA -0.012 4.631 4.640 0.005 0.000 0.236 647 D C 0.092 176.407 176.300 0.024 0.000 1.149 647 D CA 0.600 54.563 54.000 -0.062 0.000 0.878 647 D CB 1.363 42.085 40.800 -0.130 0.000 1.198 647 D HN 0.555 nan 8.370 nan 0.000 0.446 648 A N 4.351 127.206 122.820 0.059 0.000 2.383 648 A HA 0.040 4.363 4.320 0.005 0.000 0.225 648 A C 2.264 179.908 177.584 0.101 0.000 1.946 648 A CA 0.307 52.390 52.037 0.077 0.000 0.739 648 A CB -1.209 17.816 19.000 0.041 0.000 1.405 648 A HN 0.697 nan 8.150 nan 0.000 0.548 649 L N -1.293 119.976 121.223 0.077 0.000 2.143 649 L HA -0.282 4.061 4.340 0.005 0.000 0.231 649 L C 1.064 178.006 176.870 0.120 0.000 1.106 649 L CA 1.822 56.709 54.840 0.078 0.000 0.827 649 L CB -0.567 41.543 42.059 0.085 0.000 0.915 649 L HN 0.519 nan 8.230 nan 0.000 0.448 650 Y N 1.763 122.069 120.300 0.010 0.000 2.762 650 Y HA -0.184 4.369 4.550 0.005 0.000 0.378 650 Y C 1.302 177.229 175.900 0.045 0.000 1.374 650 Y CA 1.306 59.420 58.100 0.024 0.000 1.893 650 Y CB -0.601 37.871 38.460 0.019 0.000 1.426 650 Y HN 0.355 nan 8.280 nan 0.000 0.452 651 N N -0.004 118.625 118.700 -0.118 0.000 2.428 651 N HA -0.077 4.666 4.740 0.005 0.000 0.249 651 N C 0.395 175.772 175.510 -0.221 0.000 1.092 651 N CA 0.782 53.757 53.050 -0.124 0.000 0.833 651 N CB -0.020 38.421 38.487 -0.077 0.000 1.575 651 N HN 0.343 nan 8.380 nan 0.000 0.476 652 S N 1.974 117.538 115.700 -0.227 0.000 3.544 652 S HA 0.137 4.610 4.470 0.005 0.000 0.227 652 S C -0.215 174.151 174.600 -0.389 0.000 1.387 652 S CA -0.585 57.486 58.200 -0.215 0.000 1.182 652 S CB -0.998 62.128 63.200 -0.123 0.000 1.243 652 S HN 0.256 nan 8.310 nan 0.000 0.467 653 K N 0.735 120.799 120.400 -0.561 0.000 2.395 653 K HA 0.361 4.684 4.320 0.005 0.000 0.283 653 K C -2.845 173.570 176.600 -0.308 0.000 1.068 653 K CA -1.412 54.385 56.287 -0.817 0.000 1.039 653 K CB -1.062 31.080 32.500 -0.597 0.000 0.924 653 K HN 0.157 nan 8.250 nan 0.000 0.468 654 P HA 0.031 nan 4.420 nan 0.000 0.276 654 P C 0.838 178.164 177.300 0.044 0.000 1.230 654 P CA -0.324 62.771 63.100 -0.007 0.000 0.776 654 P CB 1.280 33.014 31.700 0.057 0.000 0.888 655 T N 2.839 117.408 114.554 0.024 0.000 2.276 655 T HA -0.326 4.027 4.350 0.005 0.000 0.194 655 T C 0.758 175.492 174.700 0.056 0.000 1.588 655 T CA 2.086 64.206 62.100 0.033 0.000 0.984 655 T CB -1.490 67.395 68.868 0.028 0.000 0.784 655 T HN 0.617 nan 8.240 nan 0.000 0.455 656 N N 2.324 121.065 118.700 0.069 0.000 1.810 656 N HA -0.114 4.629 4.740 0.005 0.000 0.329 656 N C -1.865 173.695 175.510 0.083 0.000 1.228 656 N CA 0.450 53.545 53.050 0.075 0.000 0.794 656 N CB -0.165 38.375 38.487 0.088 0.000 1.012 656 N HN 0.369 nan 8.380 nan 0.000 0.502 657 P HA -0.234 nan 4.420 nan 0.000 0.219 657 P C 0.896 178.251 177.300 0.092 0.000 1.158 657 P CA 2.569 65.711 63.100 0.070 0.000 0.895 657 P CB 0.009 31.745 31.700 0.059 0.000 0.792 658 A N -1.192 121.690 122.820 0.105 0.000 2.272 658 A HA -0.136 4.187 4.320 0.005 0.000 0.213 658 A C 1.258 178.951 177.584 0.183 0.000 1.183 658 A CA 0.237 52.351 52.037 0.128 0.000 0.719 658 A CB -1.661 17.401 19.000 0.104 0.000 0.771 658 A HN 0.238 nan 8.150 nan 0.000 0.484 659 I N -1.363 119.305 120.570 0.164 0.000 3.520 659 I HA -0.150 4.023 4.170 0.005 0.000 0.204 659 I C 1.691 177.902 176.117 0.158 0.000 1.391 659 I CA 1.661 63.055 61.300 0.156 0.000 0.970 659 I CB 0.199 38.249 38.000 0.082 0.000 1.599 659 I HN 0.583 nan 8.210 nan 0.000 0.908 660 T N -0.223 114.392 114.554 0.101 0.000 13.579 660 T HA -0.354 3.999 4.350 0.005 0.000 0.419 660 T C -0.679 174.147 174.700 0.210 0.000 1.441 660 T CA 1.820 63.980 62.100 0.100 0.000 2.351 660 T CB -1.139 67.788 68.868 0.098 0.000 2.790 660 T HN 0.676 nan 8.240 nan 0.000 0.520 661 Y N 1.798 122.136 120.300 0.063 0.000 2.470 661 Y HA 0.679 5.232 4.550 0.005 0.000 0.341 661 Y C -0.837 175.084 175.900 0.036 0.000 1.021 661 Y CA -0.973 57.144 58.100 0.029 0.000 1.025 661 Y CB 1.880 40.313 38.460 -0.044 0.000 1.266 661 Y HN 0.852 nan 8.280 nan 0.000 0.448 662 A N 4.283 126.964 122.820 -0.231 0.000 2.520 662 A HA 0.756 5.079 4.320 0.005 0.000 0.298 662 A C -2.263 175.005 177.584 -0.527 0.000 1.051 662 A CA -0.547 51.333 52.037 -0.262 0.000 0.690 662 A CB 0.941 19.865 19.000 -0.127 0.000 1.281 662 A HN 0.618 nan 8.150 nan 0.000 0.402 663 Y N 0.994 121.188 120.300 -0.176 0.000 2.596 663 Y HA 0.663 5.216 4.550 0.005 0.000 0.326 663 Y C 0.793 176.622 175.900 -0.118 0.000 1.167 663 Y CA -0.531 57.477 58.100 -0.153 0.000 1.246 663 Y CB 1.439 39.865 38.460 -0.057 0.000 1.347 663 Y HN 0.772 nan 8.280 nan 0.000 0.515 664 K N -0.565 119.876 120.400 0.068 0.000 2.378 664 K HA 0.872 5.195 4.320 0.005 0.000 0.244 664 K C -0.799 175.794 176.600 -0.011 0.000 1.039 664 K CA -1.283 55.005 56.287 0.002 0.000 0.863 664 K CB 1.931 34.418 32.500 -0.022 0.000 1.326 664 K HN 0.768 nan 8.250 nan 0.000 0.460 665 G N 1.451 110.237 108.800 -0.024 0.000 2.671 665 G HA2 0.483 4.446 3.960 0.005 0.000 0.318 665 G HA3 0.483 4.446 3.960 0.005 0.000 0.318 665 G C -1.331 173.556 174.900 -0.022 0.000 1.250 665 G CA -0.614 44.462 45.100 -0.040 0.000 1.028 665 G HN 0.597 nan 8.290 nan 0.000 0.501 666 I N 1.008 121.569 120.570 -0.016 0.000 2.750 666 I HA 0.531 4.704 4.170 0.005 0.000 0.308 666 I C -0.208 175.915 176.117 0.010 0.000 1.016 666 I CA -1.235 60.066 61.300 0.001 0.000 1.098 666 I CB 1.997 40.003 38.000 0.010 0.000 1.279 666 I HN 0.269 nan 8.210 nan 0.000 0.454 667 K N 4.747 125.158 120.400 0.018 0.000 2.270 667 K HA 0.629 4.952 4.320 0.005 0.000 0.276 667 K C -0.798 175.830 176.600 0.048 0.000 1.023 667 K CA -0.409 55.898 56.287 0.033 0.000 0.955 667 K CB 1.229 33.743 32.500 0.022 0.000 0.975 667 K HN 0.584 nan 8.250 nan 0.000 0.471 668 A N 2.401 125.271 122.820 0.082 0.000 2.413 668 A HA 0.573 4.896 4.320 0.005 0.000 0.307 668 A C -1.216 176.448 177.584 0.133 0.000 1.087 668 A CA -0.734 51.362 52.037 0.100 0.000 0.750 668 A CB 1.416 20.498 19.000 0.137 0.000 1.296 668 A HN 0.641 nan 8.150 nan 0.000 0.423 669 K N 0.576 121.041 120.400 0.107 0.000 2.443 669 K HA 0.622 4.945 4.320 0.005 0.000 0.252 669 K C -1.573 175.080 176.600 0.088 0.000 0.933 669 K CA -0.207 56.181 56.287 0.169 0.000 0.792 669 K CB 2.073 34.650 32.500 0.129 0.000 1.185 669 K HN 0.625 nan 8.250 nan 0.000 0.425 670 T N 4.374 118.990 114.554 0.103 0.000 2.890 670 T HA 0.315 4.668 4.350 0.005 0.000 0.295 670 T C -1.560 173.168 174.700 0.047 0.000 0.993 670 T CA -0.751 61.341 62.100 -0.013 0.000 0.979 670 T CB 0.623 69.391 68.868 -0.167 0.000 0.967 670 T HN 0.593 nan 8.240 nan 0.000 0.441 671 K N 1.942 122.324 120.400 -0.029 0.000 2.427 671 K HA 0.901 5.224 4.320 0.005 0.000 0.252 671 K C -0.424 175.984 176.600 -0.320 0.000 0.931 671 K CA -1.091 55.124 56.287 -0.120 0.000 0.793 671 K CB 2.466 34.946 32.500 -0.032 0.000 1.211 671 K HN 0.670 nan 8.250 nan 0.000 0.426 672 G N 1.447 109.788 108.800 -0.766 0.000 2.451 672 G HA2 0.382 4.345 3.960 0.005 0.000 0.292 672 G HA3 0.382 4.345 3.960 0.005 0.000 0.292 672 G C -2.052 172.072 174.900 -1.294 0.000 1.427 672 G CA -0.954 43.618 45.100 -0.880 0.000 0.792 672 G HN 0.642 nan 8.290 nan 0.000 0.498 673 Y N -1.071 118.919 120.300 -0.516 0.000 2.587 673 Y HA 0.902 5.455 4.550 0.005 0.000 0.337 673 Y C -0.233 175.708 175.900 0.068 0.000 1.065 673 Y CA -1.526 56.353 58.100 -0.368 0.000 1.126 673 Y CB 2.166 40.322 38.460 -0.506 0.000 1.279 673 Y HN 0.716 nan 8.280 nan 0.000 0.489 674 E N 0.971 121.384 120.200 0.355 0.000 2.352 674 E HA 0.758 5.111 4.350 0.005 0.000 0.280 674 E C -2.047 174.683 176.600 0.217 0.000 0.930 674 E CA -1.063 55.528 56.400 0.317 0.000 0.765 674 E CB 2.114 31.979 29.700 0.276 0.000 1.219 674 E HN 1.102 nan 8.360 nan 0.000 0.434 675 A N 3.580 126.525 122.820 0.208 0.000 2.488 675 A HA 0.682 5.005 4.320 0.005 0.000 0.298 675 A C -1.508 176.148 177.584 0.121 0.000 1.044 675 A CA -0.565 51.556 52.037 0.141 0.000 0.693 675 A CB 1.472 20.536 19.000 0.108 0.000 1.272 675 A HN 0.661 nan 8.150 nan 0.000 0.402 676 E N 1.498 121.749 120.200 0.086 0.000 2.381 676 E HA 0.575 4.928 4.350 0.005 0.000 0.286 676 E C -1.161 175.470 176.600 0.052 0.000 0.960 676 E CA -0.781 55.656 56.400 0.062 0.000 0.793 676 E CB 1.231 30.957 29.700 0.044 0.000 1.225 676 E HN 1.018 nan 8.360 nan 0.000 0.420 677 I N -0.171 120.420 120.570 0.036 0.000 2.822 677 I HA 0.850 5.023 4.170 0.005 0.000 0.312 677 I C -0.635 175.498 176.117 0.027 0.000 1.011 677 I CA -0.713 60.602 61.300 0.027 0.000 1.105 677 I CB 2.106 40.100 38.000 -0.010 0.000 1.291 677 I HN 0.678 nan 8.210 nan 0.000 0.474 678 S N 2.463 118.181 115.700 0.030 0.000 2.590 678 S HA 0.804 5.277 4.470 0.005 0.000 0.286 678 S C -0.613 174.019 174.600 0.054 0.000 1.147 678 S CA 0.064 58.298 58.200 0.057 0.000 0.963 678 S CB 0.823 64.060 63.200 0.062 0.000 1.124 678 S HN 2.026 nan 8.310 nan 0.000 0.458 679 G N 1.955 110.789 108.800 0.056 0.000 2.339 679 G HA2 0.221 4.184 3.960 0.005 0.000 0.275 679 G HA3 0.221 4.184 3.960 0.005 0.000 0.275 679 G C -1.347 173.538 174.900 -0.024 0.000 1.323 679 G CA -0.406 44.712 45.100 0.030 0.000 0.927 679 G HN 0.954 nan 8.290 nan 0.000 0.486 680 E N 0.430 120.621 120.200 -0.015 0.000 1.881 680 E HA 0.235 4.588 4.350 0.005 0.000 0.264 680 E C 1.342 177.926 176.600 -0.027 0.000 1.243 680 E CA -0.478 55.917 56.400 -0.008 0.000 0.965 680 E CB 0.229 29.939 29.700 0.017 0.000 1.055 680 E HN 0.427 nan 8.360 nan 0.000 0.412 681 L N 4.291 125.470 121.223 -0.073 0.000 2.275 681 L HA 0.039 4.382 4.340 0.005 0.000 0.215 681 L C 0.554 177.462 176.870 0.063 0.000 1.119 681 L CA 1.920 56.657 54.840 -0.172 0.000 0.790 681 L CB -0.193 41.509 42.059 -0.596 0.000 0.919 681 L HN 0.617 nan 8.230 nan 0.000 0.443 682 A N -1.475 121.498 122.820 0.254 0.000 3.117 682 A HA 0.429 4.752 4.320 0.005 0.000 0.158 682 A C -1.899 175.817 177.584 0.220 0.000 1.138 682 A CA 0.447 52.682 52.037 0.329 0.000 2.059 682 A CB -0.848 18.531 19.000 0.632 0.000 2.607 682 A HN 0.047 nan 8.150 nan 0.000 1.059 683 P HA 0.193 nan 4.420 nan 0.000 0.215 683 P C 0.793 178.132 177.300 0.065 0.000 1.144 683 P CA 1.758 64.926 63.100 0.112 0.000 0.874 683 P CB 0.391 32.146 31.700 0.091 0.000 0.796 684 G N -1.137 107.693 108.800 0.050 0.000 4.803 684 G HA2 0.201 4.164 3.960 0.005 0.000 0.266 684 G HA3 0.201 4.164 3.960 0.005 0.000 0.266 684 G C -1.498 173.429 174.900 0.045 0.000 1.111 684 G CA -0.076 44.998 45.100 -0.043 0.000 0.874 684 G HN 0.045 nan 8.290 nan 0.000 0.555 685 W N 2.164 123.469 121.300 0.010 0.000 2.294 685 W HA 0.642 5.304 4.660 0.005 0.000 0.314 685 W C -0.775 175.728 176.519 -0.026 0.000 1.044 685 W CA -1.417 55.993 57.345 0.109 0.000 1.284 685 W CB 1.403 30.995 29.460 0.220 0.000 1.231 685 W HN -0.007 nan 8.180 nan 0.000 0.419 686 Q N 3.752 123.620 119.800 0.113 0.000 2.282 686 Q HA 0.651 4.994 4.340 0.005 0.000 0.260 686 Q C -1.131 174.800 176.000 -0.116 0.000 0.964 686 Q CA -0.744 54.903 55.803 -0.261 0.000 0.880 686 Q CB 2.701 30.851 28.738 -0.980 0.000 1.286 686 Q HN 0.360 nan 8.270 nan 0.000 0.445 687 V N 2.435 122.331 119.914 -0.030 0.000 2.891 687 V HA 0.455 4.578 4.120 0.005 0.000 0.304 687 V C -1.783 174.413 176.094 0.171 0.000 1.171 687 V CA -0.379 61.973 62.300 0.087 0.000 0.943 687 V CB 2.321 34.017 31.823 -0.211 0.000 1.037 687 V HN 0.840 nan 8.190 nan 0.000 0.427 688 Q N 4.547 124.479 119.800 0.221 0.000 2.271 688 Q HA 0.847 5.190 4.340 0.005 0.000 0.268 688 Q C -1.339 174.707 176.000 0.078 0.000 1.021 688 Q CA -0.146 55.736 55.803 0.132 0.000 0.802 688 Q CB 2.104 30.913 28.738 0.118 0.000 1.282 688 Q HN 1.312 nan 8.270 nan 0.000 0.431 689 A N 2.086 124.925 122.820 0.033 0.000 2.612 689 A HA 0.973 5.296 4.320 0.005 0.000 0.293 689 A C -1.164 176.433 177.584 0.022 0.000 1.075 689 A CA -0.081 51.959 52.037 0.004 0.000 0.680 689 A CB 1.935 20.925 19.000 -0.016 0.000 1.279 689 A HN 0.803 nan 8.150 nan 0.000 0.411 690 G N -1.044 107.772 108.800 0.027 0.000 2.698 690 G HA2 0.600 4.563 3.960 0.005 0.000 0.293 690 G HA3 0.600 4.563 3.960 0.005 0.000 0.293 690 G C -2.131 172.840 174.900 0.118 0.000 1.437 690 G CA -0.391 44.749 45.100 0.067 0.000 0.852 690 G HN 1.427 nan 8.290 nan 0.000 0.499 691 Y N 0.514 120.827 120.300 0.023 0.000 2.462 691 Y HA 0.739 5.292 4.550 0.005 0.000 0.346 691 Y C -0.530 175.407 175.900 0.062 0.000 0.976 691 Y CA -0.551 57.575 58.100 0.043 0.000 1.044 691 Y CB 2.625 41.131 38.460 0.078 0.000 1.230 691 Y HN 0.610 nan 8.280 nan 0.000 0.455 692 T N 4.312 118.636 114.554 -0.382 0.000 2.991 692 T HA 0.193 4.546 4.350 0.005 0.000 0.303 692 T C -1.939 172.510 174.700 -0.418 0.000 1.015 692 T CA -0.598 61.373 62.100 -0.213 0.000 1.007 692 T CB 0.635 69.411 68.868 -0.155 0.000 1.034 692 T HN 0.669 nan 8.240 nan 0.000 0.446 693 H N 2.799 121.528 119.070 -0.567 0.000 2.581 693 H HA 0.624 5.182 4.556 0.005 0.000 0.308 693 H C -0.275 174.754 175.328 -0.498 0.000 1.040 693 H CA -0.505 55.135 56.048 -0.679 0.000 1.231 693 H CB 0.654 29.650 29.762 -1.277 0.000 1.396 693 H HN 0.416 nan 8.280 nan 0.000 0.467 694 K N 6.249 126.242 120.400 -0.677 0.000 2.318 694 K HA 0.428 4.751 4.320 0.005 0.000 0.249 694 K C -1.904 174.359 176.600 -0.561 0.000 0.942 694 K CA -0.718 55.266 56.287 -0.505 0.000 0.808 694 K CB 1.477 33.818 32.500 -0.265 0.000 1.189 694 K HN 0.557 nan 8.250 nan 0.000 0.428 695 I N 4.064 124.393 120.570 -0.402 0.000 2.692 695 I HA 0.470 4.643 4.170 0.005 0.000 0.293 695 I C -1.014 174.987 176.117 -0.193 0.000 1.200 695 I CA -0.858 60.273 61.300 -0.281 0.000 1.036 695 I CB 1.878 39.739 38.000 -0.232 0.000 1.258 695 I HN 0.795 nan 8.210 nan 0.000 0.421 696 I N 7.217 127.687 120.570 -0.168 0.000 2.571 696 I HA 0.551 4.724 4.170 0.005 0.000 0.289 696 I C -1.305 174.765 176.117 -0.080 0.000 1.115 696 I CA -0.361 60.852 61.300 -0.144 0.000 1.045 696 I CB 1.437 39.290 38.000 -0.245 0.000 1.238 696 I HN 0.726 nan 8.210 nan 0.000 0.424 697 R N 4.054 124.535 120.500 -0.033 0.000 2.799 697 R HA 0.624 4.967 4.340 0.005 0.000 0.270 697 R C -1.915 174.398 176.300 0.021 0.000 1.010 697 R CA -0.957 55.144 56.100 0.002 0.000 0.916 697 R CB 1.344 31.653 30.300 0.017 0.000 1.228 697 R HN 0.430 nan 8.270 nan 0.000 0.469 698 D N -0.012 120.406 120.400 0.030 0.000 2.256 698 D HA 0.146 4.789 4.640 0.005 0.000 0.240 698 D C -0.685 175.632 176.300 0.029 0.000 1.062 698 D CA -0.635 53.387 54.000 0.036 0.000 0.832 698 D CB 1.381 42.205 40.800 0.041 0.000 1.135 698 D HN 0.612 nan 8.370 nan 0.000 0.484 699 D N 2.240 122.654 120.400 0.023 0.000 8.123 699 D HA -0.242 4.401 4.640 0.005 0.000 0.129 699 D C 0.242 176.552 176.300 0.016 0.000 1.103 699 D CA 1.601 55.610 54.000 0.014 0.000 0.894 699 D CB -0.301 40.506 40.800 0.012 0.000 1.688 699 D HN 0.644 nan 8.370 nan 0.000 0.961 700 S N 0.368 116.076 115.700 0.013 0.000 3.420 700 S HA -0.194 4.279 4.470 0.005 0.000 0.367 700 S C 0.871 175.485 174.600 0.024 0.000 1.063 700 S CA 0.784 58.993 58.200 0.016 0.000 1.073 700 S CB -1.870 61.337 63.200 0.012 0.000 0.905 700 S HN 0.882 nan 8.310 nan 0.000 0.485 701 G N 1.018 109.836 108.800 0.029 0.000 3.008 701 G HA2 0.670 4.633 3.960 0.005 0.000 0.181 701 G HA3 0.670 4.633 3.960 0.005 0.000 0.181 701 G C -0.179 174.749 174.900 0.047 0.000 1.309 701 G CA -0.703 44.420 45.100 0.039 0.000 1.009 701 G HN 0.678 nan 8.290 nan 0.000 0.584 702 K N -0.384 120.052 120.400 0.060 0.000 2.179 702 K HA 0.461 4.784 4.320 0.005 0.000 0.238 702 K C -0.579 176.065 176.600 0.074 0.000 1.033 702 K CA -0.632 55.702 56.287 0.078 0.000 0.926 702 K CB 0.924 33.484 32.500 0.101 0.000 1.151 702 K HN 0.152 nan 8.250 nan 0.000 0.492 703 K N 1.219 121.685 120.400 0.110 0.000 2.284 703 K HA 0.166 4.489 4.320 0.005 0.000 0.287 703 K C -0.592 176.032 176.600 0.040 0.000 1.081 703 K CA -0.513 55.829 56.287 0.092 0.000 0.910 703 K CB 1.495 34.127 32.500 0.220 0.000 1.088 703 K HN 0.382 nan 8.250 nan 0.000 0.478 704 V N 2.161 122.059 119.914 -0.026 0.000 2.973 704 V HA 0.134 4.257 4.120 0.005 0.000 0.314 704 V C 0.266 176.269 176.094 -0.152 0.000 1.066 704 V CA 0.150 62.420 62.300 -0.051 0.000 1.021 704 V CB 1.452 33.265 31.823 -0.016 0.000 1.076 704 V HN 0.981 nan 8.190 nan 0.000 0.462 705 S N 1.619 117.226 115.700 -0.155 0.000 3.561 705 S HA -0.203 4.270 4.470 0.005 0.000 0.318 705 S C 1.242 175.571 174.600 -0.452 0.000 1.181 705 S CA 1.307 59.348 58.200 -0.266 0.000 0.916 705 S CB -1.915 61.100 63.200 -0.310 0.000 0.966 705 S HN 1.583 nan 8.310 nan 0.000 0.550 706 T N -2.287 111.970 114.554 -0.495 0.000 2.969 706 T HA -0.180 4.173 4.350 0.005 0.000 0.271 706 T C 1.154 175.311 174.700 -0.906 0.000 1.127 706 T CA 1.243 62.734 62.100 -1.015 0.000 1.102 706 T CB -0.406 67.665 68.868 -1.329 0.000 0.855 706 T HN 0.761 nan 8.240 nan 0.000 0.536 707 W N 1.631 122.500 121.300 -0.719 0.000 2.576 707 W HA 0.231 4.894 4.660 0.004 0.000 0.275 707 W C 0.840 176.966 176.519 -0.655 0.000 1.241 707 W CA 0.113 57.124 57.345 -0.557 0.000 1.328 707 W CB 0.175 29.450 29.460 -0.309 0.000 1.092 707 W HN 0.323 nan 8.180 nan 0.000 0.586 708 E N 2.671 122.363 120.200 -0.847 0.000 1.944 708 E HA 0.102 4.455 4.350 0.005 0.000 0.272 708 E C -2.203 173.987 176.600 -0.683 0.000 1.195 708 E CA -2.054 53.807 56.400 -0.898 0.000 0.926 708 E CB 0.329 29.396 29.700 -1.054 0.000 1.051 708 E HN -0.177 nan 8.360 nan 0.000 0.404 709 P HA -0.184 nan 4.420 nan 0.000 0.263 709 P C -0.018 177.000 177.300 -0.469 0.000 1.162 709 P CA 0.683 63.445 63.100 -0.563 0.000 0.758 709 P CB 0.467 31.799 31.700 -0.613 0.000 0.773 710 Q N 0.947 120.524 119.800 -0.371 0.000 2.291 710 Q HA -0.045 4.298 4.340 0.005 0.000 0.205 710 Q C -0.080 175.727 176.000 -0.322 0.000 0.970 710 Q CA 1.094 56.700 55.803 -0.329 0.000 0.876 710 Q CB -0.009 28.617 28.738 -0.187 0.000 0.935 710 Q HN 0.565 nan 8.270 nan 0.000 0.455 711 D N 0.625 120.833 120.400 -0.320 0.000 2.934 711 D HA 0.206 4.849 4.640 0.005 0.000 0.230 711 D C -0.903 175.090 176.300 -0.512 0.000 1.204 711 D CA -0.330 53.445 54.000 -0.375 0.000 0.873 711 D CB 1.807 42.544 40.800 -0.104 0.000 1.645 711 D HN 0.069 nan 8.370 nan 0.000 0.502 712 Q N 0.375 119.784 119.800 -0.651 0.000 2.284 712 Q HA 0.597 4.940 4.340 0.005 0.000 0.269 712 Q C -1.885 173.884 176.000 -0.384 0.000 1.026 712 Q CA -1.065 54.433 55.803 -0.509 0.000 0.831 712 Q CB 2.435 30.902 28.738 -0.451 0.000 1.322 712 Q HN 0.250 nan 8.270 nan 0.000 0.419 713 L N 1.875 123.036 121.223 -0.104 0.000 2.319 713 L HA 0.666 5.008 4.340 0.005 0.000 0.281 713 L C -1.403 175.452 176.870 -0.025 0.000 1.005 713 L CA 0.001 54.883 54.840 0.071 0.000 0.828 713 L CB 2.080 44.278 42.059 0.232 0.000 1.227 713 L HN 0.792 nan 8.230 nan 0.000 0.415 714 S N 5.787 121.462 115.700 -0.042 0.000 2.502 714 S HA 0.831 5.304 4.470 0.005 0.000 0.304 714 S C -1.298 173.184 174.600 -0.196 0.000 1.097 714 S CA -0.462 57.645 58.200 -0.155 0.000 1.045 714 S CB 1.625 64.760 63.200 -0.108 0.000 1.019 714 S HN 0.583 nan 8.310 nan 0.000 0.481 715 L N 3.837 124.796 121.223 -0.440 0.000 2.528 715 L HA 0.615 4.958 4.340 0.005 0.000 0.267 715 L C -2.377 174.137 176.870 -0.593 0.000 0.961 715 L CA -0.296 54.346 54.840 -0.329 0.000 0.866 715 L CB 0.898 42.900 42.059 -0.095 0.000 1.248 715 L HN 0.632 nan 8.230 nan 0.000 0.404 716 Y N 2.661 122.973 120.300 0.020 0.000 2.425 716 Y HA 0.815 5.368 4.550 0.005 0.000 0.344 716 Y C 0.199 176.247 175.900 0.247 0.000 0.969 716 Y CA -0.671 57.449 58.100 0.033 0.000 1.052 716 Y CB 2.541 40.806 38.460 -0.324 0.000 1.215 716 Y HN 0.639 nan 8.280 nan 0.000 0.451 717 T N 1.656 116.567 114.554 0.595 0.000 2.932 717 T HA 0.666 5.019 4.350 0.005 0.000 0.318 717 T C -1.428 173.621 174.700 0.581 0.000 1.265 717 T CA -0.603 61.830 62.100 0.555 0.000 1.036 717 T CB 0.926 70.012 68.868 0.363 0.000 1.209 717 T HN 0.753 nan 8.240 nan 0.000 0.484 718 S N 3.374 119.358 115.700 0.474 0.000 2.548 718 S HA 0.774 5.247 4.470 0.005 0.000 0.286 718 S C -1.703 173.099 174.600 0.337 0.000 1.098 718 S CA -0.743 57.645 58.200 0.314 0.000 0.930 718 S CB 1.802 65.121 63.200 0.199 0.000 1.070 718 S HN 0.842 nan 8.310 nan 0.000 0.480 719 Y N 1.445 121.773 120.300 0.047 0.000 2.373 719 Y HA 0.597 5.150 4.550 0.005 0.000 0.336 719 Y C -0.585 175.193 175.900 -0.204 0.000 0.979 719 Y CA -0.626 57.442 58.100 -0.053 0.000 1.080 719 Y CB 1.644 39.992 38.460 -0.187 0.000 1.190 719 Y HN 0.946 nan 8.280 nan 0.000 0.446 720 K N 4.608 124.575 120.400 -0.722 0.000 2.118 720 K HA 0.433 4.756 4.320 0.005 0.000 0.267 720 K C -1.237 174.916 176.600 -0.746 0.000 0.991 720 K CA -0.552 55.374 56.287 -0.601 0.000 0.916 720 K CB 0.659 32.938 32.500 -0.368 0.000 1.041 720 K HN 0.496 nan 8.250 nan 0.000 0.455 721 F N 1.970 121.724 119.950 -0.326 0.000 2.370 721 F HA 0.345 4.875 4.527 0.005 0.000 0.324 721 F C 0.712 176.429 175.800 -0.138 0.000 1.116 721 F CA -0.800 57.104 58.000 -0.161 0.000 1.123 721 F CB 0.787 39.803 39.000 0.026 0.000 1.238 721 F HN 0.287 nan 8.300 nan 0.000 0.536 722 K N 0.385 120.880 120.400 0.159 0.000 2.118 722 K HA 0.428 4.751 4.320 0.005 0.000 0.267 722 K C 1.046 177.674 176.600 0.047 0.000 0.991 722 K CA 0.117 56.439 56.287 0.058 0.000 0.916 722 K CB 1.036 33.566 32.500 0.049 0.000 1.041 722 K HN 0.739 nan 8.250 nan 0.000 0.455 723 G N 2.382 111.196 108.800 0.024 0.000 2.860 723 G HA2 -0.508 3.455 3.960 0.005 0.000 0.347 723 G HA3 -0.508 3.455 3.960 0.005 0.000 0.347 723 G C 1.247 176.166 174.900 0.032 0.000 1.146 723 G CA 2.007 47.118 45.100 0.019 0.000 1.064 723 G HN 0.837 nan 8.290 nan 0.000 0.857 724 A N -0.280 122.552 122.820 0.020 0.000 1.762 724 A HA -0.147 4.176 4.320 0.005 0.000 0.285 724 A C 1.872 179.494 177.584 0.064 0.000 2.926 724 A CA 3.839 55.890 52.037 0.023 0.000 0.873 724 A CB -0.985 18.008 19.000 -0.011 0.000 0.820 724 A HN 1.713 nan 8.150 nan 0.000 0.524 725 L N -2.273 119.016 121.223 0.111 0.000 2.861 725 L HA 0.377 4.720 4.340 0.005 0.000 0.290 725 L C -0.367 176.612 176.870 0.182 0.000 1.346 725 L CA 0.116 55.065 54.840 0.182 0.000 0.779 725 L CB 0.824 43.046 42.059 0.272 0.000 1.143 725 L HN 0.231 nan 8.230 nan 0.000 0.548 726 D N -0.546 119.907 120.400 0.089 0.000 2.379 726 D HA -0.137 4.506 4.640 0.005 0.000 0.243 726 D C 0.812 177.078 176.300 -0.056 0.000 1.088 726 D CA 0.505 54.524 54.000 0.031 0.000 0.925 726 D CB 0.058 40.858 40.800 -0.001 0.000 0.888 726 D HN 0.485 nan 8.370 nan 0.000 0.529 727 K N -0.324 120.021 120.400 -0.091 0.000 2.437 727 K HA 0.240 4.562 4.320 0.005 0.000 0.205 727 K C -0.160 176.132 176.600 -0.513 0.000 1.026 727 K CA -0.380 55.700 56.287 -0.346 0.000 1.153 727 K CB 0.603 32.834 32.500 -0.447 0.000 0.863 727 K HN 0.102 nan 8.250 nan 0.000 0.502 728 L N -0.165 120.991 121.223 -0.112 0.000 2.436 728 L HA 0.376 4.719 4.340 0.005 0.000 0.268 728 L C -1.284 175.448 176.870 -0.230 0.000 0.974 728 L CA -0.063 54.793 54.840 0.028 0.000 0.826 728 L CB 2.418 44.684 42.059 0.344 0.000 1.291 728 L HN -0.181 nan 8.230 nan 0.000 0.406 729 T N 4.195 118.607 114.554 -0.237 0.000 2.863 729 T HA 0.769 5.122 4.350 0.005 0.000 0.285 729 T C -0.988 173.532 174.700 -0.300 0.000 1.009 729 T CA -0.419 61.477 62.100 -0.340 0.000 0.989 729 T CB 1.748 70.487 68.868 -0.214 0.000 1.004 729 T HN 0.616 nan 8.240 nan 0.000 0.455 730 V N -0.216 119.500 119.914 -0.330 0.000 2.789 730 V HA 1.085 5.208 4.120 0.005 0.000 0.311 730 V C -0.073 175.988 176.094 -0.056 0.000 1.073 730 V CA -0.673 61.517 62.300 -0.184 0.000 0.921 730 V CB 1.541 33.259 31.823 -0.174 0.000 1.009 730 V HN 1.123 nan 8.190 nan 0.000 0.426 731 G N 0.482 109.255 108.800 -0.045 0.000 2.649 731 G HA2 0.959 4.922 3.960 0.005 0.000 0.290 731 G HA3 0.959 4.922 3.960 0.005 0.000 0.290 731 G C -0.534 174.412 174.900 0.077 0.000 1.426 731 G CA -0.142 44.989 45.100 0.053 0.000 0.794 731 G HN 1.713 nan 8.290 nan 0.000 0.483 732 G N -2.134 106.855 108.800 0.315 0.000 2.441 732 G HA2 0.874 4.837 3.960 0.005 0.000 0.294 732 G HA3 0.874 4.837 3.960 0.005 0.000 0.294 732 G C -0.485 174.762 174.900 0.578 0.000 1.393 732 G CA 0.429 45.782 45.100 0.421 0.000 0.796 732 G HN 1.906 nan 8.290 nan 0.000 0.494 733 G N -1.873 107.207 108.800 0.467 0.000 2.606 733 G HA2 0.988 4.951 3.960 0.005 0.000 0.300 733 G HA3 0.988 4.951 3.960 0.005 0.000 0.300 733 G C -1.276 173.660 174.900 0.060 0.000 1.360 733 G CA 0.351 45.581 45.100 0.217 0.000 0.783 733 G HN 2.154 nan 8.290 nan 0.000 0.484 734 A N -0.561 122.143 122.820 -0.194 0.000 2.577 734 A HA 0.864 5.187 4.320 0.005 0.000 0.297 734 A C -0.958 176.667 177.584 0.068 0.000 1.060 734 A CA -0.547 51.538 52.037 0.080 0.000 0.697 734 A CB 2.205 21.342 19.000 0.228 0.000 1.281 734 A HN 1.179 nan 8.150 nan 0.000 0.402 735 R N 1.476 122.098 120.500 0.203 0.000 2.740 735 R HA 0.743 5.086 4.340 0.005 0.000 0.282 735 R C -1.527 174.788 176.300 0.025 0.000 0.969 735 R CA -0.477 55.650 56.100 0.045 0.000 0.918 735 R CB 1.295 31.565 30.300 -0.050 0.000 1.175 735 R HN 1.133 nan 8.270 nan 0.000 0.464 736 W N 6.040 127.034 121.300 -0.509 0.000 3.097 736 W HA 0.416 5.079 4.660 0.004 0.000 0.335 736 W C -1.998 174.180 176.519 -0.569 0.000 1.114 736 W CA -0.543 56.315 57.345 -0.811 0.000 1.231 736 W CB 1.882 30.294 29.460 -1.747 0.000 1.388 736 W HN 0.768 nan 8.180 nan 0.000 0.485 737 Q N 4.183 123.135 119.800 -1.413 0.000 2.305 737 Q HA 0.557 4.900 4.340 0.005 0.000 0.271 737 Q C -0.111 175.047 176.000 -1.403 0.000 1.046 737 Q CA -0.945 54.079 55.803 -1.299 0.000 0.798 737 Q CB 2.505 30.666 28.738 -0.961 0.000 1.286 737 Q HN 0.547 nan 8.270 nan 0.000 0.435 738 G N 1.840 110.001 108.800 -1.066 0.000 2.483 738 G HA2 0.184 4.147 3.960 0.005 0.000 0.248 738 G HA3 0.184 4.147 3.960 0.005 0.000 0.248 738 G C -0.308 174.353 174.900 -0.399 0.000 1.248 738 G CA -0.490 44.218 45.100 -0.654 0.000 0.838 738 G HN 0.763 nan 8.290 nan 0.000 0.566 739 K N 0.286 120.557 120.400 -0.215 0.000 2.461 739 K HA -0.145 4.178 4.320 0.005 0.000 0.252 739 K C -0.355 176.201 176.600 -0.073 0.000 1.035 739 K CA 0.897 57.146 56.287 -0.063 0.000 1.122 739 K CB -0.140 32.405 32.500 0.074 0.000 0.739 739 K HN 0.370 nan 8.250 nan 0.000 0.452 740 S N 4.115 119.735 115.700 -0.134 0.000 2.521 740 S HA 0.659 5.132 4.470 0.005 0.000 0.295 740 S C -1.260 173.355 174.600 0.025 0.000 1.098 740 S CA -0.763 57.220 58.200 -0.363 0.000 0.999 740 S CB 0.769 63.374 63.200 -0.992 0.000 1.034 740 S HN 0.683 nan 8.310 nan 0.000 0.483 741 W N 1.473 122.791 121.300 0.031 0.000 3.029 741 W HA 0.848 5.510 4.660 0.005 0.000 0.339 741 W C -1.036 175.685 176.519 0.337 0.000 1.198 741 W CA -0.636 56.842 57.345 0.222 0.000 1.148 741 W CB 0.812 30.322 29.460 0.084 0.000 1.451 741 W HN 0.412 nan 8.180 nan 0.000 0.564 745 Y N 1.577 121.919 120.300 0.070 0.000 2.313 745 Y HA 0.634 5.187 4.550 0.005 0.000 0.320 745 Y C -0.725 175.322 175.900 0.245 0.000 1.171 745 Y CA -1.046 57.233 58.100 0.299 0.000 1.093 745 Y CB 1.540 40.296 38.460 0.494 0.000 1.224 745 Y HN 0.948 nan 8.280 nan 0.000 0.421 746 N N 5.562 124.118 118.700 -0.241 0.000 3.124 746 N HA 0.046 4.789 4.740 0.005 0.000 0.284 746 N C 1.215 176.192 175.510 -0.888 0.000 1.209 746 N CA 0.203 52.821 53.050 -0.719 0.000 1.149 746 N CB 0.012 38.031 38.487 -0.781 0.000 1.434 746 N HN 0.815 nan 8.380 nan 0.000 0.529 747 N N 2.628 120.684 118.700 -1.073 0.000 2.103 747 N HA -0.202 4.541 4.740 0.005 0.000 0.200 747 N C -1.095 174.125 175.510 -0.483 0.000 1.016 747 N CA 1.929 54.463 53.050 -0.860 0.000 0.890 747 N CB -0.841 37.376 38.487 -0.449 0.000 1.075 747 N HN 0.371 nan 8.380 nan 0.000 0.506 748 P HA -0.108 nan 4.420 nan 0.000 0.220 748 P C 0.434 177.585 177.300 -0.250 0.000 1.142 748 P CA 1.582 64.504 63.100 -0.297 0.000 0.801 748 P CB -0.031 31.489 31.700 -0.300 0.000 0.764 749 R N -3.503 116.822 120.500 -0.291 0.000 2.539 749 R HA 0.230 4.573 4.340 0.005 0.000 0.342 749 R C 0.980 177.196 176.300 -0.139 0.000 0.941 749 R CA 0.485 56.470 56.100 -0.191 0.000 1.146 749 R CB 0.025 30.210 30.300 -0.191 0.000 1.541 749 R HN -0.100 nan 8.270 nan 0.000 0.525 750 S N 1.648 117.236 115.700 -0.186 0.000 2.616 750 S HA -0.276 4.197 4.470 0.005 0.000 0.254 750 S C 0.418 175.121 174.600 0.172 0.000 1.299 750 S CA 1.818 60.037 58.200 0.032 0.000 1.553 750 S CB -0.895 62.362 63.200 0.095 0.000 1.999 750 S HN 0.646 nan 8.310 nan 0.000 0.677 751 R N 0.338 120.860 120.500 0.038 0.000 2.449 751 R HA 0.306 4.649 4.340 0.005 0.000 0.296 751 R C -0.159 176.292 176.300 0.252 0.000 1.047 751 R CA -0.240 55.922 56.100 0.103 0.000 1.018 751 R CB 0.151 30.465 30.300 0.023 0.000 0.962 751 R HN 0.326 nan 8.270 nan 0.000 0.428 752 W N 2.652 124.006 121.300 0.090 0.000 2.170 752 W HA 0.167 4.830 4.660 0.005 0.000 0.336 752 W C 0.082 176.609 176.519 0.013 0.000 1.283 752 W CA -0.372 57.040 57.345 0.111 0.000 1.224 752 W CB 0.541 30.058 29.460 0.094 0.000 1.132 752 W HN 0.684 nan 8.180 nan 0.000 0.571 753 E N 1.795 122.016 120.200 0.034 0.000 2.312 753 E HA 0.288 4.641 4.350 0.005 0.000 0.267 753 E C -0.944 175.442 176.600 -0.356 0.000 0.894 753 E CA -1.119 55.180 56.400 -0.169 0.000 0.773 753 E CB 2.806 32.376 29.700 -0.216 0.000 1.241 753 E HN 0.147 nan 8.360 nan 0.000 0.432 754 K N 1.550 121.720 120.400 -0.384 0.000 2.118 754 K HA 0.517 4.840 4.320 0.005 0.000 0.254 754 K C -1.459 174.866 176.600 -0.458 0.000 0.961 754 K CA -0.463 55.654 56.287 -0.284 0.000 0.876 754 K CB 0.691 33.109 32.500 -0.136 0.000 1.077 754 K HN 0.261 nan 8.250 nan 0.000 0.440 755 F N 0.861 120.869 119.950 0.096 0.000 2.573 755 F HA 0.250 4.780 4.527 0.005 0.000 0.316 755 F C -0.518 175.423 175.800 0.235 0.000 1.148 755 F CA -0.666 57.399 58.000 0.108 0.000 0.940 755 F CB 2.094 41.106 39.000 0.020 0.000 1.214 755 F HN 0.479 nan 8.300 nan 0.000 0.448 756 S N 1.781 117.739 115.700 0.431 0.000 2.526 756 S HA 0.630 5.103 4.470 0.005 0.000 0.293 756 S C -1.051 173.714 174.600 0.276 0.000 1.092 756 S CA -0.876 57.535 58.200 0.351 0.000 0.980 756 S CB 2.223 65.568 63.200 0.242 0.000 1.048 756 S HN 0.445 nan 8.310 nan 0.000 0.483 757 Q N 3.049 122.955 119.800 0.178 0.000 2.569 757 Q HA 0.222 4.565 4.340 0.005 0.000 0.226 757 Q C 1.103 177.129 176.000 0.043 0.000 1.136 757 Q CA -0.600 55.278 55.803 0.124 0.000 0.947 757 Q CB 0.105 28.837 28.738 -0.009 0.000 1.218 757 Q HN 0.776 nan 8.270 nan 0.000 0.547 758 E N 1.920 122.166 120.200 0.077 0.000 2.088 758 E HA -0.242 4.111 4.350 0.005 0.000 0.247 758 E C -0.481 176.105 176.600 -0.022 0.000 0.834 758 E CA 1.465 57.891 56.400 0.044 0.000 1.157 758 E CB -0.562 29.177 29.700 0.064 0.000 0.821 758 E HN 0.573 nan 8.360 nan 0.000 0.569 759 D N -1.222 119.162 120.400 -0.027 0.000 2.423 759 D HA 0.479 5.122 4.640 0.005 0.000 0.235 759 D C -1.257 174.973 176.300 -0.116 0.000 1.011 759 D CA -0.519 53.432 54.000 -0.083 0.000 0.963 759 D CB 1.075 41.962 40.800 0.145 0.000 1.349 759 D HN 0.217 nan 8.370 nan 0.000 0.508 760 Y N 0.174 120.253 120.300 -0.369 0.000 2.322 760 Y HA 0.332 4.885 4.550 0.006 0.000 0.324 760 Y C -1.026 174.866 175.900 -0.013 0.000 1.027 760 Y CA -0.654 57.291 58.100 -0.258 0.000 1.179 760 Y CB 1.464 39.611 38.460 -0.521 0.000 1.136 760 Y HN 0.278 nan 8.280 nan 0.000 0.449 761 W N 7.032 128.543 121.300 0.352 0.000 2.563 761 W HA 0.559 5.222 4.660 0.005 0.000 0.301 761 W C -1.815 174.880 176.519 0.293 0.000 1.006 761 W CA -0.610 56.962 57.345 0.379 0.000 1.382 761 W CB 1.122 30.786 29.460 0.339 0.000 1.262 761 W HN 0.264 nan 8.180 nan 0.000 0.403 762 L N 4.437 126.049 121.223 0.647 0.000 2.307 762 L HA 0.674 5.017 4.340 0.005 0.000 0.284 762 L C -0.476 176.628 176.870 0.390 0.000 1.023 762 L CA -0.780 54.337 54.840 0.461 0.000 0.810 762 L CB 1.654 43.937 42.059 0.372 0.000 1.231 762 L HN 0.144 nan 8.230 nan 0.000 0.423 763 V N 3.458 123.541 119.914 0.283 0.000 2.823 763 V HA 0.845 4.968 4.120 0.005 0.000 0.312 763 V C -1.804 174.336 176.094 0.076 0.000 1.072 763 V CA -0.370 62.026 62.300 0.160 0.000 0.937 763 V CB 2.323 34.200 31.823 0.091 0.000 1.013 763 V HN 0.912 nan 8.190 nan 0.000 0.430 764 D N 4.719 125.194 120.400 0.125 0.000 2.977 764 D HA 0.506 5.149 4.640 0.005 0.000 0.220 764 D C -0.804 175.589 176.300 0.155 0.000 1.267 764 D CA -0.443 53.633 54.000 0.126 0.000 0.884 764 D CB 1.318 42.260 40.800 0.236 0.000 1.667 764 D HN 0.495 nan 8.370 nan 0.000 0.536 768 R N 1.092 121.556 120.500 -0.059 0.000 2.548 768 R HA 0.541 4.884 4.340 0.005 0.000 0.280 768 R C -2.448 173.894 176.300 0.071 0.000 1.061 768 R CA -0.467 55.627 56.100 -0.010 0.000 0.915 768 R CB 1.596 31.867 30.300 -0.049 0.000 1.210 768 R HN 0.892 nan 8.270 nan 0.000 0.442 769 Y N 2.430 122.703 120.300 -0.046 0.000 2.331 769 Y HA 0.225 4.778 4.550 0.006 0.000 0.334 769 Y C -0.482 175.408 175.900 -0.016 0.000 0.960 769 Y CA -0.591 57.490 58.100 -0.032 0.000 1.130 769 Y CB 1.965 40.416 38.460 -0.014 0.000 1.164 769 Y HN 0.551 nan 8.280 nan 0.000 0.458 770 Q N 6.469 126.057 119.800 -0.353 0.000 2.553 770 Q HA 0.230 4.573 4.340 0.005 0.000 0.221 770 Q C 0.747 176.559 176.000 -0.313 0.000 1.219 770 Q CA 0.133 55.790 55.803 -0.243 0.000 0.955 770 Q CB -0.150 28.457 28.738 -0.218 0.000 1.399 770 Q HN 0.864 nan 8.270 nan 0.000 0.551 771 I N -0.120 120.400 120.570 -0.084 0.000 2.546 771 I HA 0.051 4.224 4.170 0.005 0.000 0.255 771 I C 0.644 176.748 176.117 -0.022 0.000 1.163 771 I CA 0.607 61.920 61.300 0.023 0.000 1.457 771 I CB -0.109 37.979 38.000 0.146 0.000 1.092 771 I HN 0.472 nan 8.210 nan 0.000 0.434 772 T N -2.101 112.426 114.554 -0.045 0.000 2.909 772 T HA 0.266 4.619 4.350 0.005 0.000 0.299 772 T C 0.371 175.033 174.700 -0.064 0.000 1.073 772 T CA -0.613 61.457 62.100 -0.050 0.000 0.999 772 T CB 2.066 70.904 68.868 -0.051 0.000 1.098 772 T HN 0.108 nan 8.240 nan 0.000 0.477 773 D N 1.516 121.883 120.400 -0.054 0.000 2.244 773 D HA -0.124 4.519 4.640 0.005 0.000 0.197 773 D C 0.374 176.651 176.300 -0.038 0.000 1.006 773 D CA 1.523 55.501 54.000 -0.037 0.000 0.888 773 D CB 0.117 40.904 40.800 -0.022 0.000 0.912 773 D HN 0.610 nan 8.370 nan 0.000 0.452 774 K N -0.200 120.130 120.400 -0.117 0.000 2.626 774 K HA 0.456 4.779 4.320 0.005 0.000 0.223 774 K C -1.061 175.354 176.600 -0.309 0.000 0.992 774 K CA -0.519 55.606 56.287 -0.269 0.000 1.024 774 K CB 1.812 34.006 32.500 -0.510 0.000 1.225 774 K HN -0.083 nan 8.250 nan 0.000 0.498 775 L N 0.765 121.896 121.223 -0.155 0.000 5.372 775 L HA 0.018 4.361 4.340 0.005 0.000 0.240 775 L C -1.699 175.173 176.870 0.004 0.000 1.177 775 L CA 0.067 54.862 54.840 -0.075 0.000 1.049 775 L CB 0.115 42.124 42.059 -0.084 0.000 1.676 775 L HN 0.370 nan 8.230 nan 0.000 0.467 776 S N 2.407 118.140 115.700 0.056 0.000 2.672 776 S HA 0.986 5.459 4.470 0.005 0.000 0.276 776 S C -0.016 174.625 174.600 0.069 0.000 1.207 776 S CA -0.090 58.141 58.200 0.052 0.000 1.002 776 S CB 1.758 64.991 63.200 0.056 0.000 0.998 776 S HN 1.270 nan 8.310 nan 0.000 0.542 777 A N 1.599 124.466 122.820 0.078 0.000 2.442 777 A HA 0.695 5.018 4.320 0.005 0.000 0.284 777 A C -0.471 177.164 177.584 0.085 0.000 1.058 777 A CA -0.724 51.372 52.037 0.098 0.000 0.738 777 A CB 0.886 19.961 19.000 0.126 0.000 1.242 777 A HN 0.796 nan 8.150 nan 0.000 0.421 778 S N 0.151 115.885 115.700 0.057 0.000 2.651 778 S HA 0.892 5.365 4.470 0.005 0.000 0.279 778 S C -1.116 173.449 174.600 -0.058 0.000 1.148 778 S CA -0.907 57.292 58.200 -0.003 0.000 0.837 778 S CB 1.856 65.037 63.200 -0.031 0.000 1.138 778 S HN 1.778 nan 8.310 nan 0.000 0.478 779 V N 1.273 121.093 119.914 -0.156 0.000 2.789 779 V HA 0.535 4.658 4.120 0.005 0.000 0.300 779 V C -2.142 173.777 176.094 -0.293 0.000 1.184 779 V CA -0.559 61.544 62.300 -0.329 0.000 0.930 779 V CB 2.027 33.501 31.823 -0.581 0.000 1.041 779 V HN 0.996 nan 8.190 nan 0.000 0.430 780 N N 3.433 121.968 118.700 -0.275 0.000 2.362 780 N HA 0.678 5.421 4.740 0.005 0.000 0.298 780 N C -1.098 174.297 175.510 -0.193 0.000 1.048 780 N CA -0.413 52.522 53.050 -0.192 0.000 0.858 780 N CB 2.480 40.898 38.487 -0.115 0.000 1.218 780 N HN 0.479 nan 8.380 nan 0.000 0.488 781 V N 2.427 122.258 119.914 -0.139 0.000 2.325 781 V HA 0.326 4.449 4.120 0.005 0.000 0.280 781 V C 0.022 176.093 176.094 -0.039 0.000 1.016 781 V CA -0.413 61.814 62.300 -0.122 0.000 0.818 781 V CB 0.317 32.052 31.823 -0.146 0.000 1.019 781 V HN 0.732 nan 8.190 nan 0.000 0.434 782 N N 4.525 123.229 118.700 0.006 0.000 2.331 782 N HA -0.023 4.720 4.740 0.005 0.000 0.180 782 N C 0.874 176.442 175.510 0.097 0.000 1.019 782 N CA 0.946 54.053 53.050 0.094 0.000 0.881 782 N CB 0.147 38.715 38.487 0.135 0.000 0.972 782 N HN 0.807 nan 8.380 nan 0.000 0.435 783 N N 0.461 119.185 118.700 0.041 0.000 2.765 783 N HA 0.118 4.861 4.740 0.005 0.000 0.277 783 N C 0.630 176.109 175.510 -0.050 0.000 1.750 783 N CA -0.305 52.774 53.050 0.048 0.000 0.827 783 N CB 0.545 39.083 38.487 0.085 0.000 1.200 783 N HN -0.186 nan 8.380 nan 0.000 0.494 784 V N 1.112 120.921 119.914 -0.175 0.000 2.256 784 V HA -0.387 3.736 4.120 0.005 0.000 0.256 784 V C 1.446 177.327 176.094 -0.356 0.000 1.060 784 V CA 2.108 64.164 62.300 -0.406 0.000 1.081 784 V CB -0.744 30.579 31.823 -0.833 0.000 0.709 784 V HN 0.553 nan 8.190 nan 0.000 0.471 785 F N 0.351 120.329 119.950 0.046 0.000 2.771 785 F HA 0.211 4.741 4.527 0.004 0.000 0.299 785 F C 1.178 176.989 175.800 0.018 0.000 1.177 785 F CA 0.412 58.431 58.000 0.032 0.000 1.450 785 F CB -1.392 37.634 39.000 0.043 0.000 1.114 785 F HN 0.459 nan 8.300 nan 0.000 0.587 786 D N 1.109 121.576 120.400 0.112 0.000 2.812 786 D HA -0.270 4.373 4.640 0.005 0.000 0.237 786 D C -0.035 176.286 176.300 0.035 0.000 1.162 786 D CA 0.244 54.268 54.000 0.040 0.000 0.740 786 D CB -0.588 40.223 40.800 0.018 0.000 1.000 786 D HN 0.070 nan 8.370 nan 0.000 0.416 787 K N 1.555 122.005 120.400 0.082 0.000 2.278 787 K HA 0.232 4.555 4.320 0.005 0.000 0.289 787 K C -0.244 176.313 176.600 -0.072 0.000 1.080 787 K CA -0.210 56.126 56.287 0.083 0.000 0.934 787 K CB 0.534 33.175 32.500 0.235 0.000 1.093 787 K HN 0.209 nan 8.250 nan 0.000 0.459 788 T N 6.124 120.593 114.554 -0.142 0.000 2.734 788 T HA 0.093 4.446 4.350 0.005 0.000 0.269 788 T C -0.546 174.039 174.700 -0.193 0.000 0.964 788 T CA 0.051 61.982 62.100 -0.281 0.000 1.226 788 T CB -0.613 68.092 68.868 -0.273 0.000 0.910 788 T HN 0.468 nan 8.240 nan 0.000 0.534 789 Y N 3.114 123.273 120.300 -0.235 0.000 2.669 789 Y HA 0.741 5.295 4.550 0.005 0.000 0.335 789 Y C -1.771 174.060 175.900 -0.114 0.000 1.116 789 Y CA -2.504 55.444 58.100 -0.254 0.000 1.081 789 Y CB 0.674 38.891 38.460 -0.406 0.000 1.297 789 Y HN 0.348 nan 8.280 nan 0.000 0.484 790 Y N -0.158 120.501 120.300 0.597 0.000 2.387 790 Y HA 0.437 4.990 4.550 0.005 0.000 0.336 790 Y C 1.259 177.541 175.900 0.637 0.000 1.067 790 Y CA -0.266 58.159 58.100 0.542 0.000 1.114 790 Y CB 2.336 41.031 38.460 0.393 0.000 1.208 790 Y HN 0.915 nan 8.280 nan 0.000 0.458 791 T N 0.565 115.545 114.554 0.710 0.000 3.023 791 T HA 0.098 4.451 4.350 0.005 0.000 0.249 791 T C -0.033 174.996 174.700 0.548 0.000 1.050 791 T CA 0.346 62.794 62.100 0.579 0.000 1.088 791 T CB -0.228 68.892 68.868 0.420 0.000 0.946 791 T HN 0.763 nan 8.240 nan 0.000 0.480 792 N N -0.456 118.428 118.700 0.308 0.000 2.331 792 N HA 0.307 5.050 4.740 0.005 0.000 0.280 792 N C -0.376 174.872 175.510 -0.437 0.000 1.155 792 N CA -0.577 52.328 53.050 -0.243 0.000 0.822 792 N CB 1.534 39.833 38.487 -0.314 0.000 1.619 792 N HN 0.190 nan 8.380 nan 0.000 0.476 793 I N -0.145 119.841 120.570 -0.973 0.000 4.866 793 I HA 0.198 4.371 4.170 0.005 0.000 0.325 793 I C 1.176 176.932 176.117 -0.602 0.000 1.240 793 I CA 0.070 60.913 61.300 -0.762 0.000 1.355 793 I CB 1.025 38.650 38.000 -0.624 0.000 1.395 793 I HN 0.730 nan 8.210 nan 0.000 0.479 794 G N 0.893 109.326 108.800 -0.611 0.000 4.291 794 G HA2 0.184 4.147 3.960 0.005 0.000 0.304 794 G HA3 0.184 4.147 3.960 0.005 0.000 0.304 794 G C -0.681 174.106 174.900 -0.188 0.000 1.264 794 G CA -0.071 44.836 45.100 -0.321 0.000 1.039 794 G HN 0.035 nan 8.290 nan 0.000 0.578 795 F N 1.136 120.870 119.950 -0.360 0.000 2.361 795 F HA 0.487 5.017 4.527 0.005 0.000 0.364 795 F C 0.378 176.089 175.800 -0.148 0.000 1.120 795 F CA -1.854 55.974 58.000 -0.287 0.000 1.102 795 F CB 0.377 39.233 39.000 -0.239 0.000 1.183 795 F HN 0.325 nan 8.300 nan 0.000 0.476 796 Y N 2.857 122.863 120.300 -0.491 0.000 4.144 796 Y HA -0.336 4.216 4.550 0.005 0.000 0.216 796 Y C 0.993 176.732 175.900 -0.268 0.000 1.115 796 Y CA 0.945 58.774 58.100 -0.453 0.000 1.729 796 Y CB -2.453 35.577 38.460 -0.716 0.000 1.553 796 Y HN 0.712 nan 8.280 nan 0.000 0.633 797 T N -1.027 113.484 114.554 -0.073 0.000 3.875 797 T HA 0.012 4.365 4.350 0.005 0.000 0.381 797 T C 0.122 174.704 174.700 -0.197 0.000 0.760 797 T CA 0.734 62.774 62.100 -0.099 0.000 2.040 797 T CB -1.520 67.347 68.868 -0.002 0.000 1.778 797 T HN 1.056 nan 8.240 nan 0.000 0.822 798 S N -0.891 114.651 115.700 -0.262 0.000 2.903 798 S HA 0.995 5.468 4.470 0.005 0.000 0.314 798 S C -0.789 173.475 174.600 -0.560 0.000 1.177 798 S CA -0.307 57.674 58.200 -0.364 0.000 0.859 798 S CB 2.376 65.481 63.200 -0.160 0.000 1.265 798 S HN 1.906 nan 8.310 nan 0.000 0.584 799 A N -0.025 122.381 122.820 -0.690 0.000 2.599 799 A HA 0.770 5.093 4.320 0.005 0.000 0.294 799 A C -1.109 176.227 177.584 -0.414 0.000 1.055 799 A CA -0.621 51.013 52.037 -0.673 0.000 0.683 799 A CB 1.065 19.468 19.000 -0.997 0.000 1.278 799 A HN 1.134 nan 8.150 nan 0.000 0.412 800 S N 0.303 115.949 115.700 -0.089 0.000 2.547 800 S HA 0.685 5.158 4.470 0.005 0.000 0.281 800 S C -1.035 173.708 174.600 0.239 0.000 1.118 800 S CA -0.366 57.900 58.200 0.110 0.000 0.947 800 S CB 0.779 64.037 63.200 0.098 0.000 1.053 800 S HN 0.521 nan 8.310 nan 0.000 0.482 801 Y N 1.386 121.923 120.300 0.395 0.000 2.262 801 Y HA 0.566 5.120 4.550 0.006 0.000 0.368 801 Y C 1.326 177.299 175.900 0.121 0.000 1.352 801 Y CA -0.258 57.975 58.100 0.222 0.000 1.760 801 Y CB 0.309 38.836 38.460 0.111 0.000 1.627 801 Y HN 0.753 nan 8.280 nan 0.000 0.606 802 G N 0.094 108.889 108.800 -0.009 0.000 2.544 802 G HA2 0.228 4.191 3.960 0.005 0.000 0.313 802 G HA3 0.228 4.191 3.960 0.005 0.000 0.313 802 G C -1.326 173.271 174.900 -0.505 0.000 1.316 802 G CA -0.753 44.123 45.100 -0.373 0.000 0.944 802 G HN 0.561 nan 8.290 nan 0.000 0.489 803 D N 3.337 123.649 120.400 -0.146 0.000 4.812 803 D HA -0.069 4.574 4.640 0.005 0.000 0.206 803 D C -1.744 174.419 176.300 -0.229 0.000 1.283 803 D CA 0.480 54.423 54.000 -0.096 0.000 0.795 803 D CB 0.864 41.778 40.800 0.189 0.000 1.274 803 D HN 0.185 nan 8.370 nan 0.000 0.710 804 P HA 0.066 nan 4.420 nan 0.000 0.279 804 P C 0.241 177.580 177.300 0.065 0.000 1.239 804 P CA -0.587 62.387 63.100 -0.210 0.000 0.789 804 P CB 0.780 32.283 31.700 -0.328 0.000 0.933 805 R N 2.840 123.346 120.500 0.010 0.000 4.184 805 R HA -0.180 4.163 4.340 0.005 0.000 0.095 805 R C -0.206 176.072 176.300 -0.037 0.000 0.374 805 R CA 0.690 56.788 56.100 -0.002 0.000 0.751 805 R CB -0.702 29.580 30.300 -0.029 0.000 1.194 805 R HN 0.503 nan 8.270 nan 0.000 0.202 806 N N 2.552 121.237 118.700 -0.025 0.000 2.476 806 N HA 0.492 5.235 4.740 0.005 0.000 0.275 806 N C -0.350 175.069 175.510 -0.152 0.000 1.190 806 N CA -0.297 52.698 53.050 -0.092 0.000 0.977 806 N CB 1.119 39.628 38.487 0.036 0.000 1.200 806 N HN 0.367 nan 8.380 nan 0.000 0.515 810 S N 0.019 115.823 115.700 0.173 0.000 2.638 810 S HA 0.923 5.396 4.470 0.005 0.000 0.274 810 S C -1.433 173.238 174.600 0.118 0.000 1.157 810 S CA -0.116 58.157 58.200 0.123 0.000 0.826 810 S CB 1.992 65.236 63.200 0.073 0.000 1.139 810 S HN 1.010 nan 8.310 nan 0.000 0.474 811 T N 0.651 115.273 114.554 0.112 0.000 2.993 811 T HA 0.699 5.052 4.350 0.005 0.000 0.312 811 T C -0.573 174.203 174.700 0.127 0.000 1.115 811 T CA -0.834 61.330 62.100 0.106 0.000 1.027 811 T CB 1.753 70.677 68.868 0.094 0.000 1.116 811 T HN 0.571 nan 8.240 nan 0.000 0.464 812 R N 1.132 121.710 120.500 0.129 0.000 2.527 812 R HA 0.605 4.948 4.340 0.005 0.000 0.236 812 R C 0.392 176.849 176.300 0.261 0.000 1.257 812 R CA -0.905 55.313 56.100 0.197 0.000 1.088 812 R CB 0.144 30.565 30.300 0.202 0.000 1.396 812 R HN 0.831 nan 8.270 nan 0.000 0.571 813 W N 0.634 121.995 121.300 0.101 0.000 1.924 813 W HA 0.269 4.932 4.660 0.005 0.000 0.363 813 W C -0.101 176.501 176.519 0.138 0.000 1.435 813 W CA 0.183 57.615 57.345 0.146 0.000 1.497 813 W CB -0.194 29.384 29.460 0.197 0.000 1.263 813 W HN 0.737 nan 8.180 nan 0.000 0.667 814 D N -0.793 119.621 120.400 0.024 0.000 5.096 814 D HA -0.203 4.440 4.640 0.005 0.000 0.138 814 D C -1.130 175.282 176.300 0.186 0.000 0.614 814 D CA 1.373 55.224 54.000 -0.249 0.000 1.160 814 D CB -1.339 39.026 40.800 -0.724 0.000 0.803 814 D HN 0.324 nan 8.370 nan 0.000 0.573 815 F N 0.000 119.873 119.950 -0.128 0.000 2.286 815 F HA 0.000 4.530 4.527 0.005 0.000 0.279 815 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 815 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 815 F HN 0.000 nan 8.300 nan 0.000 0.574