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_B 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 0.000 177.593 177.584 0.015 0.000 1.274 129 A CA 0.000 52.049 52.037 0.020 0.000 0.836 129 A CB 0.000 19.012 19.000 0.020 0.000 0.831 133 T N -0.237 114.343 114.554 0.043 0.000 3.040 133 T HA 0.112 4.461 4.350 -0.003 0.000 0.250 133 T C 1.050 175.773 174.700 0.039 0.000 1.058 133 T CA 0.395 62.522 62.100 0.045 0.000 0.988 133 T CB 0.198 69.087 68.868 0.035 0.000 0.993 133 T HN 0.651 nan 8.240 nan 0.000 0.519 134 S N 2.167 117.889 115.700 0.037 0.000 2.690 134 S HA 0.684 5.152 4.470 -0.003 0.000 0.285 134 S C -0.038 174.583 174.600 0.036 0.000 1.135 134 S CA -0.767 57.452 58.200 0.032 0.000 1.020 134 S CB 1.215 64.432 63.200 0.029 0.000 1.159 134 S HN 0.681 nan 8.310 nan 0.000 0.534 135 N N -1.889 116.831 118.700 0.033 0.000 3.547 135 N HA 0.151 4.889 4.740 -0.003 0.000 0.347 135 N C 0.675 176.212 175.510 0.045 0.000 1.533 135 N CA -0.598 52.475 53.050 0.038 0.000 0.848 135 N CB 0.115 38.619 38.487 0.029 0.000 2.112 135 N HN 0.542 nan 8.380 nan 0.000 0.527 136 Q N 0.595 120.429 119.800 0.056 0.000 2.016 136 Q HA -0.036 4.303 4.340 -0.003 0.000 0.200 136 Q C 1.689 177.729 176.000 0.067 0.000 0.978 136 Q CA 1.685 57.538 55.803 0.084 0.000 0.833 136 Q CB -0.630 28.176 28.738 0.114 0.000 0.895 136 Q HN 0.722 nan 8.270 nan 0.000 0.427 137 L N 0.339 121.590 121.223 0.045 0.000 2.291 137 L HA 0.139 4.478 4.340 -0.003 0.000 0.214 137 L C 1.031 177.903 176.870 0.004 0.000 1.120 137 L CA 0.669 55.520 54.840 0.019 0.000 0.799 137 L CB -0.505 41.560 42.059 0.010 0.000 0.925 137 L HN 0.500 nan 8.230 nan 0.000 0.446 138 G N -0.426 108.382 108.800 0.014 0.000 2.528 138 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.681 138 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.681 138 G C -0.233 174.674 174.900 0.013 0.000 1.340 138 G CA -0.492 44.614 45.100 0.010 0.000 0.855 138 G HN -0.017 nan 8.290 nan 0.000 0.649 139 T N 1.129 115.693 114.554 0.016 0.000 2.781 139 T HA 0.170 4.518 4.350 -0.003 0.000 0.270 139 T C 1.378 176.089 174.700 0.017 0.000 1.022 139 T CA 0.870 62.982 62.100 0.020 0.000 1.144 139 T CB -0.470 68.410 68.868 0.021 0.000 1.039 139 T HN 0.773 nan 8.240 nan 0.000 0.494 140 I N 4.290 124.872 120.570 0.019 0.000 3.138 140 I HA 0.174 4.342 4.170 -0.003 0.000 0.288 140 I C 1.916 178.047 176.117 0.023 0.000 1.148 140 I CA -0.101 61.209 61.300 0.018 0.000 1.315 140 I CB 0.764 38.773 38.000 0.015 0.000 1.426 140 I HN 0.900 nan 8.210 nan 0.000 0.615 141 T N -2.809 111.759 114.554 0.025 0.000 2.959 141 T HA 0.057 4.406 4.350 -0.003 0.000 0.254 141 T C 1.182 175.904 174.700 0.037 0.000 1.003 141 T CA -0.255 61.865 62.100 0.035 0.000 0.950 141 T CB -0.074 68.816 68.868 0.037 0.000 1.090 141 T HN 0.631 nan 8.240 nan 0.000 0.503 142 E N 1.033 121.248 120.200 0.025 0.000 2.501 142 E HA -0.131 4.217 4.350 -0.003 0.000 0.203 142 E C 0.590 177.198 176.600 0.014 0.000 1.072 142 E CA 0.700 57.112 56.400 0.019 0.000 0.885 142 E CB 0.074 29.775 29.700 0.002 0.000 0.813 142 E HN 0.497 nan 8.360 nan 0.000 0.556 143 D N -1.104 119.309 120.400 0.021 0.000 3.066 143 D HA 0.106 4.744 4.640 -0.003 0.000 0.225 143 D C -0.415 175.904 176.300 0.031 0.000 1.397 143 D CA -0.009 54.003 54.000 0.020 0.000 1.344 143 D CB 0.191 41.002 40.800 0.017 0.000 0.934 143 D HN -0.203 nan 8.370 nan 0.000 0.202 144 S N 0.941 116.661 115.700 0.034 0.000 3.211 144 S HA 0.142 4.611 4.470 -0.003 0.000 0.375 144 S C 0.803 175.434 174.600 0.053 0.000 0.945 144 S CA 0.355 58.579 58.200 0.039 0.000 1.951 144 S CB -0.769 62.456 63.200 0.041 0.000 1.183 144 S HN 0.423 nan 8.310 nan 0.000 0.649 145 G N 2.783 111.609 108.800 0.045 0.000 2.894 145 G HA2 0.200 4.159 3.960 -0.003 0.000 0.265 145 G HA3 0.200 4.159 3.960 -0.003 0.000 0.265 145 G C 0.072 174.994 174.900 0.037 0.000 0.735 145 G CA -0.185 44.948 45.100 0.054 0.000 2.064 145 G HN 0.544 nan 8.290 nan 0.000 0.590 146 S N -0.061 115.686 115.700 0.077 0.000 2.605 146 S HA 0.378 4.846 4.470 -0.003 0.000 0.308 146 S C 0.827 175.545 174.600 0.197 0.000 1.113 146 S CA -0.732 57.508 58.200 0.067 0.000 1.049 146 S CB 0.522 63.756 63.200 0.056 0.000 1.001 146 S HN 0.320 nan 8.310 nan 0.000 0.480 147 Y N 2.408 122.743 120.300 0.058 0.000 2.365 147 Y HA -0.034 4.514 4.550 -0.002 0.000 0.287 147 Y C 1.942 177.858 175.900 0.027 0.000 1.162 147 Y CA 0.704 58.833 58.100 0.047 0.000 1.260 147 Y CB -0.914 37.583 38.460 0.061 0.000 0.976 147 Y HN 0.470 nan 8.280 nan 0.000 0.548 148 T N 2.722 117.384 114.554 0.180 0.000 2.910 148 T HA 0.229 4.578 4.350 -0.003 0.000 0.293 148 T C -2.146 172.599 174.700 0.074 0.000 1.015 148 T CA -1.747 60.415 62.100 0.104 0.000 1.094 148 T CB 1.057 69.975 68.868 0.082 0.000 0.968 148 T HN -0.054 nan 8.240 nan 0.000 0.521 149 P HA 0.338 nan 4.420 nan 0.000 0.277 149 P C 0.385 177.699 177.300 0.024 0.000 1.271 149 P CA -0.355 62.760 63.100 0.025 0.000 0.795 149 P CB 1.044 32.745 31.700 0.002 0.000 1.101 150 G N -0.231 108.578 108.800 0.016 0.000 2.808 150 G HA2 0.230 4.188 3.960 -0.003 0.000 0.210 150 G HA3 0.230 4.188 3.960 -0.003 0.000 0.210 150 G C -0.095 174.810 174.900 0.008 0.000 1.177 150 G CA 0.467 45.577 45.100 0.016 0.000 0.853 150 G HN 0.781 nan 8.290 nan 0.000 0.625 151 T N -0.907 113.648 114.554 0.002 0.000 3.237 151 T HA 0.568 4.917 4.350 -0.003 0.000 0.319 151 T C -0.836 173.854 174.700 -0.016 0.000 1.037 151 T CA -0.693 61.405 62.100 -0.004 0.000 1.048 151 T CB 1.250 70.122 68.868 0.006 0.000 1.081 151 T HN 0.771 nan 8.240 nan 0.000 0.455 152 I N 0.966 121.517 120.570 -0.032 0.000 2.389 152 I HA 0.839 5.008 4.170 -0.003 0.000 0.288 152 I C 0.673 176.751 176.117 -0.065 0.000 0.999 152 I CA -1.370 59.899 61.300 -0.052 0.000 1.129 152 I CB 1.739 39.697 38.000 -0.070 0.000 1.288 152 I HN 0.705 nan 8.210 nan 0.000 0.444 153 A N 3.607 126.386 122.820 -0.068 0.000 2.308 153 A HA 0.057 4.375 4.320 -0.003 0.000 0.217 153 A C 1.841 179.339 177.584 -0.144 0.000 1.216 153 A CA 0.662 52.645 52.037 -0.091 0.000 0.864 153 A CB -0.375 18.584 19.000 -0.068 0.000 0.902 153 A HN 0.864 nan 8.150 nan 0.000 0.499 154 T N -0.728 113.745 114.554 -0.135 0.000 2.969 154 T HA -0.059 4.290 4.350 -0.003 0.000 0.271 154 T C 1.653 176.223 174.700 -0.216 0.000 1.127 154 T CA 1.882 63.885 62.100 -0.163 0.000 1.102 154 T CB -0.331 68.452 68.868 -0.142 0.000 0.855 154 T HN 0.543 nan 8.240 nan 0.000 0.536 155 A N 0.386 123.070 122.820 -0.226 0.000 1.909 155 A HA 0.187 4.506 4.320 -0.003 0.000 0.209 155 A C 2.243 179.581 177.584 -0.409 0.000 1.247 155 A CA 1.295 53.153 52.037 -0.299 0.000 0.660 155 A CB -0.205 18.644 19.000 -0.252 0.000 0.910 155 A HN 0.599 nan 8.150 nan 0.000 0.465 156 T N -5.124 109.241 114.554 -0.315 0.000 3.145 156 T HA 0.350 4.699 4.350 -0.003 0.000 0.281 156 T C 0.593 175.136 174.700 -0.262 0.000 1.003 156 T CA 0.623 62.539 62.100 -0.307 0.000 0.901 156 T CB 0.169 68.966 68.868 -0.119 0.000 1.112 156 T HN 0.481 nan 8.240 nan 0.000 0.535 157 R N -0.853 119.474 120.500 -0.289 0.000 4.016 157 R HA -0.155 4.183 4.340 -0.003 0.000 0.385 157 R C -1.089 175.089 176.300 -0.205 0.000 1.158 157 R CA 0.727 56.629 56.100 -0.331 0.000 1.117 157 R CB -1.932 28.054 30.300 -0.523 0.000 1.635 157 R HN 0.461 nan 8.270 nan 0.000 0.560 158 L N 0.685 121.840 121.223 -0.113 0.000 2.298 158 L HA 0.382 4.720 4.340 -0.003 0.000 0.284 158 L C -0.002 176.860 176.870 -0.012 0.000 1.013 158 L CA -0.277 54.545 54.840 -0.031 0.000 0.824 158 L CB 1.649 43.721 42.059 0.021 0.000 1.221 158 L HN 0.046 nan 8.230 nan 0.000 0.418 159 V N 6.912 126.826 119.914 0.001 0.000 2.681 159 V HA 0.136 4.254 4.120 -0.003 0.000 0.306 159 V C -0.431 175.674 176.094 0.018 0.000 1.077 159 V CA 0.661 62.965 62.300 0.006 0.000 1.224 159 V CB 0.050 31.883 31.823 0.018 0.000 0.879 159 V HN 0.666 nan 8.190 nan 0.000 0.494 160 L N 5.053 126.283 121.223 0.012 0.000 2.582 160 L HA 0.517 4.855 4.340 -0.003 0.000 0.257 160 L C 0.202 177.077 176.870 0.009 0.000 0.974 160 L CA -0.344 54.513 54.840 0.028 0.000 0.851 160 L CB 2.176 44.268 42.059 0.054 0.000 1.424 160 L HN 0.734 nan 8.230 nan 0.000 0.412 161 T N -2.447 112.115 114.554 0.015 0.000 2.689 161 T HA 0.330 4.679 4.350 -0.003 0.000 0.308 161 T C -2.089 172.601 174.700 -0.016 0.000 1.021 161 T CA -1.063 61.038 62.100 0.002 0.000 0.973 161 T CB 0.630 69.503 68.868 0.007 0.000 1.113 161 T HN 0.417 nan 8.240 nan 0.000 0.522 162 P HA 0.094 nan 4.420 nan 0.000 0.215 162 P C 1.803 179.058 177.300 -0.075 0.000 1.157 162 P CA 0.618 63.684 63.100 -0.056 0.000 0.856 162 P CB -0.018 31.658 31.700 -0.041 0.000 0.786 163 R N 0.794 121.270 120.500 -0.041 0.000 2.091 163 R HA -0.171 4.168 4.340 -0.003 0.000 0.238 163 R C 1.728 178.027 176.300 -0.001 0.000 1.136 163 R CA 1.605 57.686 56.100 -0.032 0.000 0.959 163 R CB -0.450 29.845 30.300 -0.009 0.000 0.856 163 R HN 0.210 nan 8.270 nan 0.000 0.437 164 E N -0.395 119.822 120.200 0.028 0.000 2.516 164 E HA -0.031 4.318 4.350 -0.003 0.000 0.199 164 E C -0.309 176.367 176.600 0.126 0.000 1.069 164 E CA 0.433 56.893 56.400 0.100 0.000 0.876 164 E CB 0.350 30.108 29.700 0.097 0.000 0.843 164 E HN 0.176 nan 8.360 nan 0.000 0.530 165 T N 2.694 117.239 114.554 -0.015 0.000 2.743 165 T HA 0.139 4.488 4.350 -0.003 0.000 0.292 165 T C -1.952 172.605 174.700 -0.238 0.000 0.972 165 T CA -1.471 60.553 62.100 -0.126 0.000 0.967 165 T CB 1.584 70.369 68.868 -0.139 0.000 0.926 165 T HN 0.008 nan 8.240 nan 0.000 0.459 166 P HA 0.102 nan 4.420 nan 0.000 0.255 166 P C -0.228 177.120 177.300 0.081 0.000 1.427 166 P CA 0.036 63.090 63.100 -0.078 0.000 0.863 166 P CB 0.478 32.164 31.700 -0.024 0.000 1.444 167 Q N -0.857 118.888 119.800 -0.091 0.000 2.433 167 Q HA 0.401 4.740 4.340 -0.003 0.000 0.279 167 Q C -0.432 175.557 176.000 -0.018 0.000 1.105 167 Q CA -0.861 54.987 55.803 0.075 0.000 0.815 167 Q CB 1.971 30.720 28.738 0.018 0.000 1.403 167 Q HN -0.155 nan 8.270 nan 0.000 0.435 168 S N 1.341 117.103 115.700 0.104 0.000 2.533 168 S HA 0.318 4.787 4.470 -0.003 0.000 0.282 168 S C -0.476 174.094 174.600 -0.049 0.000 1.304 168 S CA -0.119 58.111 58.200 0.050 0.000 1.063 168 S CB 0.080 63.334 63.200 0.091 0.000 0.881 168 S HN 0.331 nan 8.310 nan 0.000 0.493 169 I N 3.530 124.058 120.570 -0.070 0.000 2.865 169 I HA 0.461 4.630 4.170 -0.003 0.000 0.302 169 I C -0.399 175.675 176.117 -0.071 0.000 1.140 169 I CA -0.367 60.881 61.300 -0.088 0.000 1.021 169 I CB 2.315 40.254 38.000 -0.103 0.000 1.233 169 I HN 0.550 nan 8.210 nan 0.000 0.427 170 T N 3.806 118.310 114.554 -0.084 0.000 3.071 170 T HA 0.506 4.854 4.350 -0.003 0.000 0.311 170 T C -1.232 173.413 174.700 -0.091 0.000 1.042 170 T CA -0.460 61.596 62.100 -0.074 0.000 1.028 170 T CB 2.274 71.094 68.868 -0.080 0.000 1.068 170 T HN 0.421 nan 8.240 nan 0.000 0.451 171 V N 3.541 123.409 119.914 -0.076 0.000 2.760 171 V HA 0.763 4.881 4.120 -0.003 0.000 0.309 171 V C -1.232 174.811 176.094 -0.085 0.000 1.077 171 V CA -0.562 61.686 62.300 -0.087 0.000 0.910 171 V CB 2.074 33.854 31.823 -0.072 0.000 1.008 171 V HN 0.703 nan 8.190 nan 0.000 0.424 172 V N 6.164 126.013 119.914 -0.110 0.000 2.348 172 V HA 0.375 4.494 4.120 -0.003 0.000 0.270 172 V C 0.830 176.867 176.094 -0.095 0.000 1.037 172 V CA 0.424 62.647 62.300 -0.129 0.000 0.872 172 V CB 1.268 32.993 31.823 -0.163 0.000 1.002 172 V HN 1.104 nan 8.190 nan 0.000 0.464 173 T N 4.234 118.745 114.554 -0.071 0.000 2.698 173 T HA 0.157 4.506 4.350 -0.003 0.000 0.295 173 T C 1.234 175.925 174.700 -0.016 0.000 1.007 173 T CA 0.041 62.133 62.100 -0.014 0.000 0.980 173 T CB 0.889 69.789 68.868 0.054 0.000 1.036 173 T HN 0.686 nan 8.240 nan 0.000 0.526 174 R N 0.216 120.732 120.500 0.026 0.000 2.080 174 R HA 0.099 4.438 4.340 -0.003 0.000 0.222 174 R C 2.335 178.671 176.300 0.060 0.000 1.107 174 R CA 1.551 57.671 56.100 0.034 0.000 0.980 174 R CB -0.845 29.481 30.300 0.043 0.000 0.879 174 R HN 0.620 nan 8.270 nan 0.000 0.439 175 Q N 0.770 120.637 119.800 0.111 0.000 2.443 175 Q HA -0.077 4.262 4.340 -0.003 0.000 0.213 175 Q C 0.115 176.272 176.000 0.262 0.000 0.982 175 Q CA 0.904 56.814 55.803 0.179 0.000 0.894 175 Q CB -0.456 28.412 28.738 0.216 0.000 0.947 175 Q HN 0.235 nan 8.270 nan 0.000 0.480 179 D N 0.961 121.397 120.400 0.060 0.000 2.160 179 D HA -0.156 4.483 4.640 -0.003 0.000 0.189 179 D C 1.588 177.746 176.300 -0.236 0.000 1.003 179 D CA 1.341 55.310 54.000 -0.053 0.000 0.846 179 D CB -0.449 40.386 40.800 0.058 0.000 0.949 179 D HN 0.239 nan 8.370 nan 0.000 0.446 180 F N -0.178 119.689 119.950 -0.138 0.000 2.804 180 F HA 0.293 4.818 4.527 -0.003 0.000 0.303 180 F C 1.645 177.333 175.800 -0.187 0.000 1.154 180 F CA 0.261 58.133 58.000 -0.212 0.000 1.401 180 F CB -0.309 38.413 39.000 -0.463 0.000 1.106 180 F HN -0.029 nan 8.300 nan 0.000 0.568 181 G N 1.640 110.434 108.800 -0.011 0.000 2.371 181 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.299 181 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.299 181 G C -0.009 174.890 174.900 -0.001 0.000 1.014 181 G CA -0.243 44.853 45.100 -0.007 0.000 1.097 181 G HN 0.395 nan 8.290 nan 0.000 0.512 182 L N 0.452 121.658 121.223 -0.028 0.000 2.358 182 L HA 0.232 4.571 4.340 -0.003 0.000 0.274 182 L C 1.349 178.223 176.870 0.007 0.000 1.136 182 L CA -1.026 53.791 54.840 -0.039 0.000 0.970 182 L CB 0.045 42.031 42.059 -0.122 0.000 1.314 182 L HN 0.155 nan 8.230 nan 0.000 0.427 183 N N 2.380 121.103 118.700 0.037 0.000 2.085 183 N HA -0.105 4.634 4.740 -0.003 0.000 0.191 183 N C 0.651 176.198 175.510 0.061 0.000 1.058 183 N CA 0.957 54.040 53.050 0.055 0.000 0.849 183 N CB -0.252 38.276 38.487 0.070 0.000 1.038 183 N HN 0.648 nan 8.380 nan 0.000 0.434 184 N N 0.782 119.522 118.700 0.067 0.000 2.445 184 N HA 0.024 4.762 4.740 -0.003 0.000 0.264 184 N C 1.182 176.723 175.510 0.050 0.000 1.227 184 N CA -0.465 52.626 53.050 0.068 0.000 0.963 184 N CB 0.856 39.389 38.487 0.076 0.000 1.188 184 N HN 0.018 nan 8.380 nan 0.000 0.491 185 I N 0.115 120.711 120.570 0.044 0.000 2.194 185 I HA -0.279 3.890 4.170 -0.003 0.000 0.246 185 I C 0.767 176.882 176.117 -0.004 0.000 1.093 185 I CA 1.708 63.008 61.300 0.000 0.000 1.355 185 I CB -0.822 37.182 38.000 0.006 0.000 1.046 185 I HN 0.632 nan 8.210 nan 0.000 0.413 186 D N 1.169 121.617 120.400 0.080 0.000 2.154 186 D HA -0.247 4.391 4.640 -0.003 0.000 0.190 186 D C 1.459 177.776 176.300 0.028 0.000 1.003 186 D CA 1.689 55.753 54.000 0.107 0.000 0.849 186 D CB -0.425 40.463 40.800 0.147 0.000 0.942 186 D HN 0.427 nan 8.370 nan 0.000 0.446 187 D N 0.245 120.679 120.400 0.055 0.000 2.420 187 D HA -0.059 4.579 4.640 -0.003 0.000 0.233 187 D C 0.574 176.905 176.300 0.052 0.000 1.017 187 D CA 0.229 54.279 54.000 0.082 0.000 0.951 187 D CB 0.394 41.242 40.800 0.080 0.000 0.877 187 D HN 0.084 nan 8.370 nan 0.000 0.528 191 H N 0.857 119.822 119.070 -0.175 0.000 2.539 191 H HA 0.234 4.789 4.556 -0.003 0.000 0.269 191 H C -0.144 175.087 175.328 -0.162 0.000 0.980 191 H CA 0.701 56.595 56.048 -0.257 0.000 1.152 191 H CB 0.640 30.037 29.762 -0.608 0.000 1.407 191 H HN -0.041 nan 8.280 nan 0.000 0.564 192 T N 3.503 118.010 114.554 -0.079 0.000 2.913 192 T HA 0.159 4.508 4.350 -0.003 0.000 0.297 192 T C -2.353 172.310 174.700 -0.061 0.000 1.029 192 T CA -1.351 60.690 62.100 -0.099 0.000 1.104 192 T CB 1.417 70.181 68.868 -0.173 0.000 0.964 192 T HN 0.129 nan 8.240 nan 0.000 0.532 193 P HA 0.425 nan 4.420 nan 0.000 0.294 193 P C 0.666 177.913 177.300 -0.088 0.000 1.294 193 P CA -0.255 62.817 63.100 -0.046 0.000 0.827 193 P CB 1.385 33.079 31.700 -0.010 0.000 0.992 194 G N 2.675 111.406 108.800 -0.116 0.000 2.213 194 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.226 194 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.226 194 G C -0.026 174.776 174.900 -0.162 0.000 0.992 194 G CA -0.213 44.803 45.100 -0.140 0.000 0.632 194 G HN 0.493 nan 8.290 nan 0.000 0.511 195 I N 1.758 122.236 120.570 -0.153 0.000 2.607 195 I HA 0.590 4.758 4.170 -0.003 0.000 0.305 195 I C 0.084 176.122 176.117 -0.132 0.000 0.995 195 I CA -0.746 60.474 61.300 -0.133 0.000 1.148 195 I CB 2.163 40.069 38.000 -0.158 0.000 1.323 195 I HN 0.086 nan 8.210 nan 0.000 0.461 196 T N 2.873 117.392 114.554 -0.057 0.000 2.812 196 T HA 0.443 4.791 4.350 -0.003 0.000 0.282 196 T C -0.405 174.323 174.700 0.047 0.000 0.990 196 T CA -0.640 61.424 62.100 -0.061 0.000 0.960 196 T CB 1.693 70.517 68.868 -0.074 0.000 0.948 196 T HN 0.178 nan 8.240 nan 0.000 0.438 197 V N 3.327 123.235 119.914 -0.010 0.000 2.353 197 V HA 0.483 4.602 4.120 -0.003 0.000 0.264 197 V C 0.465 176.574 176.094 0.025 0.000 1.049 197 V CA -0.192 62.144 62.300 0.059 0.000 0.896 197 V CB 0.880 32.740 31.823 0.062 0.000 1.025 197 V HN 1.030 nan 8.190 nan 0.000 0.475 198 S N 4.475 120.150 115.700 -0.042 0.000 2.638 198 S HA 0.906 5.374 4.470 -0.003 0.000 0.298 198 S C -0.178 174.225 174.600 -0.327 0.000 1.111 198 S CA -0.014 58.145 58.200 -0.067 0.000 1.027 198 S CB 1.743 64.926 63.200 -0.028 0.000 1.064 198 S HN 0.978 nan 8.310 nan 0.000 0.525 199 A N 1.954 124.571 122.820 -0.338 0.000 2.384 199 A HA 0.800 5.118 4.320 -0.003 0.000 0.312 199 A C -1.055 176.106 177.584 -0.704 0.000 1.113 199 A CA -0.522 51.249 52.037 -0.442 0.000 0.779 199 A CB 0.656 19.561 19.000 -0.159 0.000 1.307 199 A HN 0.901 nan 8.150 nan 0.000 0.436 200 Y N 0.282 120.282 120.300 -0.500 0.000 2.453 200 Y HA 0.229 4.778 4.550 -0.002 0.000 0.273 200 Y C 0.193 175.948 175.900 -0.242 0.000 1.130 200 Y CA 0.678 58.301 58.100 -0.795 0.000 1.271 200 Y CB 0.400 38.406 38.460 -0.756 0.000 1.253 200 Y HN 0.664 nan 8.280 nan 0.000 0.512 201 D N -1.783 118.663 120.400 0.076 0.000 2.602 201 D HA 0.131 4.769 4.640 -0.003 0.000 0.236 201 D C 0.738 177.051 176.300 0.022 0.000 1.209 201 D CA 0.305 54.384 54.000 0.132 0.000 0.831 201 D CB 1.520 42.509 40.800 0.314 0.000 1.478 201 D HN 0.259 nan 8.370 nan 0.000 0.438 202 T N -1.008 113.564 114.554 0.029 0.000 2.684 202 T HA -0.333 4.015 4.350 -0.003 0.000 0.259 202 T C 0.623 175.267 174.700 -0.093 0.000 1.086 202 T CA 2.069 64.118 62.100 -0.084 0.000 1.155 202 T CB -0.579 68.264 68.868 -0.042 0.000 0.848 202 T HN 0.392 nan 8.240 nan 0.000 0.464 203 D N 1.338 121.696 120.400 -0.069 0.000 2.388 203 D HA 0.278 4.916 4.640 -0.003 0.000 0.221 203 D C 0.357 176.462 176.300 -0.325 0.000 1.133 203 D CA -0.014 53.891 54.000 -0.158 0.000 0.831 203 D CB 0.178 40.886 40.800 -0.153 0.000 0.962 203 D HN 0.576 nan 8.370 nan 0.000 0.502 204 R N 0.484 120.833 120.500 -0.251 0.000 2.502 204 R HA 0.458 4.796 4.340 -0.003 0.000 0.298 204 R C -0.719 175.548 176.300 -0.056 0.000 1.018 204 R CA -0.497 55.471 56.100 -0.220 0.000 0.899 204 R CB 1.738 31.845 30.300 -0.322 0.000 1.181 204 R HN -0.076 nan 8.270 nan 0.000 0.444 205 N N 1.137 119.757 118.700 -0.133 0.000 2.312 205 N HA 0.333 5.072 4.740 -0.003 0.000 0.296 205 N C -1.312 173.931 175.510 -0.445 0.000 1.193 205 N CA -0.999 51.877 53.050 -0.289 0.000 0.773 205 N CB 1.809 40.185 38.487 -0.185 0.000 1.435 205 N HN 0.558 nan 8.380 nan 0.000 0.484 206 N N -0.293 118.019 118.700 -0.648 0.000 2.292 206 N HA 0.353 5.092 4.740 -0.003 0.000 0.303 206 N C -1.990 173.195 175.510 -0.542 0.000 1.140 206 N CA -0.522 52.144 53.050 -0.640 0.000 0.788 206 N CB 0.912 38.989 38.487 -0.684 0.000 1.361 206 N HN 0.311 nan 8.380 nan 0.000 0.489 207 Y N 0.769 120.922 120.300 -0.246 0.000 2.331 207 Y HA 0.365 4.913 4.550 -0.002 0.000 0.338 207 Y C -0.854 174.925 175.900 -0.201 0.000 0.976 207 Y CA -0.940 57.041 58.100 -0.199 0.000 1.137 207 Y CB 0.592 38.975 38.460 -0.128 0.000 1.172 207 Y HN 0.465 nan 8.280 nan 0.000 0.478 208 Y N 1.858 122.171 120.300 0.022 0.000 2.350 208 Y HA 0.568 5.116 4.550 -0.002 0.000 0.340 208 Y C 0.156 176.002 175.900 -0.091 0.000 1.006 208 Y CA -1.066 57.001 58.100 -0.054 0.000 1.166 208 Y CB 1.094 39.488 38.460 -0.109 0.000 1.168 208 Y HN 0.659 nan 8.280 nan 0.000 0.502 209 A N 4.882 127.763 122.820 0.102 0.000 2.363 209 A HA 0.617 4.936 4.320 -0.003 0.000 0.296 209 A C -0.087 177.450 177.584 -0.078 0.000 1.237 209 A CA -1.009 51.009 52.037 -0.032 0.000 0.773 209 A CB 0.282 19.250 19.000 -0.053 0.000 1.153 209 A HN 0.922 nan 8.150 nan 0.000 0.473 210 R N 1.654 122.038 120.500 -0.193 0.000 3.146 210 R HA -0.236 4.103 4.340 -0.003 0.000 0.250 210 R C 1.182 177.308 176.300 -0.289 0.000 0.912 210 R CA 0.952 56.889 56.100 -0.272 0.000 0.633 210 R CB -1.882 28.151 30.300 -0.445 0.000 1.180 210 R HN 2.403 nan 8.270 nan 0.000 0.464 211 G N -1.126 107.493 108.800 -0.302 0.000 2.302 211 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.263 211 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.263 211 G C 0.085 174.751 174.900 -0.390 0.000 0.995 211 G CA 0.851 45.691 45.100 -0.434 0.000 0.622 211 G HN 0.381 nan 8.290 nan 0.000 0.538 212 F N 0.607 120.567 119.950 0.016 0.000 2.572 212 F HA 0.811 5.336 4.527 -0.002 0.000 0.342 212 F C 0.714 176.579 175.800 0.109 0.000 1.064 212 F CA -1.211 56.820 58.000 0.051 0.000 1.008 212 F CB 1.717 40.712 39.000 -0.007 0.000 1.303 212 F HN -0.057 nan 8.300 nan 0.000 0.492 213 S N 1.283 117.157 115.700 0.289 0.000 2.442 213 S HA 0.544 5.012 4.470 -0.003 0.000 0.297 213 S C -0.265 174.346 174.600 0.018 0.000 1.131 213 S CA -0.572 57.667 58.200 0.064 0.000 1.092 213 S CB 0.158 63.327 63.200 -0.051 0.000 0.998 213 S HN 0.309 nan 8.310 nan 0.000 0.478 214 I N 4.122 124.687 120.570 -0.008 0.000 2.618 214 I HA 0.128 4.296 4.170 -0.003 0.000 0.284 214 I C 1.074 177.153 176.117 -0.063 0.000 1.146 214 I CA 0.209 61.476 61.300 -0.056 0.000 1.425 214 I CB 0.255 38.218 38.000 -0.062 0.000 1.383 214 I HN 0.623 nan 8.210 nan 0.000 0.562 215 N N 6.076 124.726 118.700 -0.083 0.000 2.577 215 N HA 0.111 4.849 4.740 -0.003 0.000 0.285 215 N C -1.257 174.270 175.510 0.028 0.000 1.658 215 N CA -0.148 52.913 53.050 0.018 0.000 0.865 215 N CB 0.462 38.948 38.487 -0.001 0.000 1.419 215 N HN 0.639 nan 8.380 nan 0.000 0.495 216 N N 1.035 119.659 118.700 -0.126 0.000 2.558 216 N HA 0.251 4.989 4.740 -0.003 0.000 0.285 216 N C -1.658 173.715 175.510 -0.229 0.000 1.112 216 N CA -0.150 52.860 53.050 -0.066 0.000 0.857 216 N CB 0.833 39.261 38.487 -0.098 0.000 1.376 216 N HN 0.044 nan 8.380 nan 0.000 0.526 217 F N 0.817 120.779 119.950 0.020 0.000 2.443 217 F HA 0.381 4.906 4.527 -0.002 0.000 0.335 217 F C 0.708 176.547 175.800 0.065 0.000 1.104 217 F CA -0.548 57.452 58.000 0.000 0.000 1.013 217 F CB 1.763 40.801 39.000 0.062 0.000 1.136 217 F HN 0.168 nan 8.300 nan 0.000 0.470 218 Q N 2.537 122.381 119.800 0.073 0.000 2.363 218 Q HA 0.358 4.696 4.340 -0.003 0.000 0.265 218 Q C -1.723 174.316 176.000 0.065 0.000 1.032 218 Q CA -0.718 55.149 55.803 0.106 0.000 0.746 218 Q CB 1.075 29.803 28.738 -0.018 0.000 1.237 218 Q HN 0.515 nan 8.270 nan 0.000 0.475 219 Y N 2.445 122.774 120.300 0.048 0.000 2.383 219 Y HA 0.118 4.667 4.550 -0.002 0.000 0.344 219 Y C 0.310 176.243 175.900 0.055 0.000 0.986 219 Y CA -0.880 57.257 58.100 0.061 0.000 1.175 219 Y CB 0.835 39.365 38.460 0.118 0.000 1.152 219 Y HN 0.680 nan 8.280 nan 0.000 0.511 220 D N 2.982 123.468 120.400 0.144 0.000 2.701 220 D HA -0.221 4.418 4.640 -0.003 0.000 0.235 220 D C 1.293 177.629 176.300 0.060 0.000 1.155 220 D CA 1.492 55.535 54.000 0.072 0.000 0.649 220 D CB -0.861 39.961 40.800 0.035 0.000 1.050 220 D HN 1.138 nan 8.370 nan 0.000 0.425 221 G N -1.014 107.810 108.800 0.040 0.000 2.176 221 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.253 221 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.253 221 G C 0.281 175.207 174.900 0.043 0.000 0.979 221 G CA 0.283 45.390 45.100 0.012 0.000 0.641 221 G HN 0.448 nan 8.290 nan 0.000 0.530 222 I N 2.933 123.567 120.570 0.107 0.000 2.353 222 I HA 0.373 4.542 4.170 -0.003 0.000 0.293 222 I C -1.343 174.868 176.117 0.157 0.000 0.992 222 I CA -3.111 58.262 61.300 0.122 0.000 1.268 222 I CB 0.921 39.005 38.000 0.139 0.000 1.387 222 I HN -0.034 nan 8.210 nan 0.000 0.478 223 P HA 0.194 nan 4.420 nan 0.000 0.277 223 P C -0.618 176.765 177.300 0.139 0.000 1.276 223 P CA -0.218 62.959 63.100 0.128 0.000 0.788 223 P CB 1.030 32.773 31.700 0.070 0.000 1.114 224 S N -2.444 113.347 115.700 0.150 0.000 2.569 224 S HA 0.481 4.950 4.470 -0.003 0.000 0.280 224 S C 0.126 174.768 174.600 0.070 0.000 1.111 224 S CA -0.464 57.788 58.200 0.086 0.000 0.887 224 S CB 0.839 64.106 63.200 0.110 0.000 1.095 224 S HN 0.451 nan 8.310 nan 0.000 0.476 225 T N -0.945 113.624 114.554 0.025 0.000 3.243 225 T HA 0.478 4.827 4.350 -0.003 0.000 0.264 225 T C 0.790 175.479 174.700 -0.018 0.000 1.000 225 T CA 0.077 62.195 62.100 0.030 0.000 0.901 225 T CB 0.017 68.913 68.868 0.046 0.000 1.083 225 T HN 0.964 nan 8.240 nan 0.000 0.559 226 A N 1.169 123.959 122.820 -0.051 0.000 2.579 226 A HA 0.416 4.734 4.320 -0.003 0.000 0.273 226 A C 2.024 179.545 177.584 -0.106 0.000 1.363 226 A CA -0.475 51.484 52.037 -0.130 0.000 0.953 226 A CB -0.536 18.378 19.000 -0.144 0.000 1.034 226 A HN 0.404 nan 8.150 nan 0.000 0.536 227 R N 0.955 121.428 120.500 -0.045 0.000 2.159 227 R HA -0.202 4.137 4.340 -0.003 0.000 0.249 227 R C 1.003 177.268 176.300 -0.058 0.000 1.136 227 R CA 1.878 57.969 56.100 -0.015 0.000 0.951 227 R CB -0.298 30.014 30.300 0.020 0.000 0.876 227 R HN 0.610 nan 8.270 nan 0.000 0.440 228 N N -0.101 118.545 118.700 -0.091 0.000 2.452 228 N HA -0.039 4.700 4.740 -0.003 0.000 0.266 228 N C 0.651 176.079 175.510 -0.138 0.000 1.175 228 N CA 0.282 53.278 53.050 -0.090 0.000 0.945 228 N CB 1.601 40.094 38.487 0.010 0.000 1.063 228 N HN 0.145 nan 8.380 nan 0.000 0.472 229 V N 2.057 121.872 119.914 -0.165 0.000 3.608 229 V HA 0.301 4.420 4.120 -0.003 0.000 0.269 229 V C 1.800 177.755 176.094 -0.232 0.000 1.245 229 V CA 1.095 63.266 62.300 -0.216 0.000 1.138 229 V CB -0.439 31.212 31.823 -0.288 0.000 0.841 229 V HN 0.534 nan 8.190 nan 0.000 0.451 230 G N 0.330 108.968 108.800 -0.271 0.000 2.432 230 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.219 230 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.219 230 G C 0.616 175.330 174.900 -0.309 0.000 1.135 230 G CA 0.883 45.785 45.100 -0.329 0.000 0.767 230 G HN 0.701 nan 8.290 nan 0.000 0.550 231 Y N 1.494 121.720 120.300 -0.122 0.000 2.635 231 Y HA 0.458 5.007 4.550 -0.002 0.000 0.373 231 Y C 0.674 176.366 175.900 -0.347 0.000 1.000 231 Y CA -1.519 56.313 58.100 -0.446 0.000 1.219 231 Y CB -0.139 37.979 38.460 -0.570 0.000 1.294 231 Y HN 0.101 nan 8.280 nan 0.000 0.612 232 S N 0.872 116.672 115.700 0.165 0.000 2.576 232 S HA 0.804 5.273 4.470 -0.003 0.000 0.276 232 S C 0.068 174.779 174.600 0.185 0.000 1.339 232 S CA -0.098 58.132 58.200 0.050 0.000 1.039 232 S CB 1.594 64.706 63.200 -0.146 0.000 0.902 232 S HN 0.706 nan 8.310 nan 0.000 0.516 233 A N 1.299 124.131 122.820 0.020 0.000 2.513 233 A HA 0.690 5.009 4.320 -0.003 0.000 0.285 233 A C 0.678 178.214 177.584 -0.079 0.000 1.047 233 A CA -0.184 51.878 52.037 0.042 0.000 0.864 233 A CB 0.184 19.213 19.000 0.049 0.000 1.373 233 A HN 2.368 nan 8.150 nan 0.000 0.403 234 G N 2.778 111.534 108.800 -0.073 0.000 2.900 234 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.223 234 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.223 234 G C 1.175 175.989 174.900 -0.144 0.000 1.293 234 G CA 0.943 45.988 45.100 -0.091 0.000 0.792 234 G HN 0.786 nan 8.290 nan 0.000 0.527 235 N N 0.638 119.176 118.700 -0.271 0.000 2.007 235 N HA -0.137 4.602 4.740 -0.003 0.000 0.197 235 N C 2.152 177.428 175.510 -0.390 0.000 1.050 235 N CA 2.319 55.034 53.050 -0.558 0.000 0.856 235 N CB -1.060 36.874 38.487 -0.923 0.000 1.050 235 N HN 0.611 nan 8.380 nan 0.000 0.423 236 T N 1.500 115.891 114.554 -0.271 0.000 3.179 236 T HA -0.014 4.335 4.350 -0.003 0.000 0.269 236 T C 0.338 175.028 174.700 -0.017 0.000 1.187 236 T CA 0.289 62.308 62.100 -0.136 0.000 1.054 236 T CB -0.923 67.816 68.868 -0.216 0.000 0.874 236 T HN 0.336 nan 8.240 nan 0.000 0.568 237 L N -2.135 119.071 121.223 -0.029 0.000 2.849 237 L HA 0.617 4.955 4.340 -0.003 0.000 0.256 237 L C -1.266 175.620 176.870 0.026 0.000 0.951 237 L CA -0.823 54.029 54.840 0.020 0.000 1.003 237 L CB 1.351 43.417 42.059 0.012 0.000 1.408 237 L HN -0.263 nan 8.230 nan 0.000 0.463 238 S N 1.560 117.293 115.700 0.056 0.000 2.779 238 S HA 0.353 4.822 4.470 -0.003 0.000 0.293 238 S C -0.498 174.180 174.600 0.130 0.000 1.150 238 S CA -0.483 57.779 58.200 0.105 0.000 1.057 238 S CB 1.758 65.042 63.200 0.140 0.000 1.021 238 S HN 0.864 nan 8.310 nan 0.000 0.485 242 I N -4.312 116.152 120.570 -0.176 0.000 4.779 242 I HA 0.481 4.650 4.170 -0.003 0.000 0.339 242 I C -0.170 175.700 176.117 -0.412 0.000 1.293 242 I CA -0.261 60.846 61.300 -0.322 0.000 1.324 242 I CB 0.263 37.910 38.000 -0.589 0.000 1.424 242 I HN 0.012 nan 8.210 nan 0.000 0.489 243 Y N 1.796 122.066 120.300 -0.050 0.000 2.403 243 Y HA 0.381 4.929 4.550 -0.003 0.000 0.323 243 Y C 1.049 176.933 175.900 -0.026 0.000 1.226 243 Y CA -0.385 57.684 58.100 -0.052 0.000 1.235 243 Y CB 0.926 39.343 38.460 -0.072 0.000 1.248 243 Y HN -0.049 nan 8.280 nan 0.000 0.489 244 D N -0.049 120.432 120.400 0.135 0.000 2.346 244 D HA 0.098 4.736 4.640 -0.003 0.000 0.206 244 D C -0.264 176.065 176.300 0.048 0.000 1.001 244 D CA 0.285 54.327 54.000 0.070 0.000 0.871 244 D CB 0.455 41.282 40.800 0.044 0.000 0.943 244 D HN 0.627 nan 8.370 nan 0.000 0.518 245 R N -2.171 118.354 120.500 0.042 0.000 2.825 245 R HA 0.417 4.756 4.340 -0.003 0.000 0.274 245 R C -2.237 174.019 176.300 -0.072 0.000 1.026 245 R CA -1.041 55.048 56.100 -0.017 0.000 0.867 245 R CB 0.891 31.177 30.300 -0.023 0.000 1.268 245 R HN -0.140 nan 8.270 nan 0.000 0.491 246 V N 2.119 121.961 119.914 -0.120 0.000 2.376 246 V HA 0.346 4.465 4.120 -0.003 0.000 0.287 246 V C -0.748 175.245 176.094 -0.169 0.000 1.015 246 V CA -0.368 61.818 62.300 -0.190 0.000 0.834 246 V CB 1.487 33.172 31.823 -0.230 0.000 1.001 246 V HN 0.822 nan 8.190 nan 0.000 0.428 247 E N 5.542 125.643 120.200 -0.165 0.000 2.115 247 E HA 0.469 4.817 4.350 -0.003 0.000 0.282 247 E C -0.804 175.690 176.600 -0.178 0.000 0.987 247 E CA -0.581 55.729 56.400 -0.150 0.000 0.797 247 E CB 2.204 31.831 29.700 -0.123 0.000 1.086 247 E HN 0.415 nan 8.360 nan 0.000 0.397 248 V N 5.395 125.203 119.914 -0.177 0.000 2.370 248 V HA 0.225 4.343 4.120 -0.003 0.000 0.279 248 V C -0.772 175.220 176.094 -0.169 0.000 1.029 248 V CA -0.864 61.319 62.300 -0.195 0.000 0.870 248 V CB 1.131 32.829 31.823 -0.208 0.000 0.984 248 V HN 0.690 nan 8.190 nan 0.000 0.451 249 L N 8.343 129.461 121.223 -0.175 0.000 2.287 249 L HA 0.495 4.834 4.340 -0.003 0.000 0.280 249 L C 0.247 177.026 176.870 -0.152 0.000 1.055 249 L CA 0.131 54.876 54.840 -0.158 0.000 0.863 249 L CB 0.337 42.295 42.059 -0.168 0.000 1.245 249 L HN 0.611 nan 8.230 nan 0.000 0.432 250 K N 3.635 123.950 120.400 -0.142 0.000 2.237 250 K HA 0.691 5.010 4.320 -0.003 0.000 0.270 250 K C 0.652 177.178 176.600 -0.123 0.000 1.015 250 K CA 0.223 56.418 56.287 -0.154 0.000 0.949 250 K CB 0.942 33.329 32.500 -0.187 0.000 0.976 250 K HN 0.834 nan 8.250 nan 0.000 0.472 251 G N 0.908 109.633 108.800 -0.124 0.000 2.731 251 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.218 251 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.218 251 G C -1.341 173.527 174.900 -0.053 0.000 1.349 251 G CA -0.277 44.781 45.100 -0.070 0.000 1.225 251 G HN 0.804 nan 8.290 nan 0.000 0.526 252 A N -0.622 122.160 122.820 -0.063 0.000 2.605 252 A HA 0.741 5.060 4.320 -0.003 0.000 0.293 252 A C 0.565 178.072 177.584 -0.127 0.000 1.216 252 A CA 1.363 53.347 52.037 -0.089 0.000 0.742 252 A CB 1.298 20.241 19.000 -0.095 0.000 1.170 252 A HN 1.629 nan 8.150 nan 0.000 0.443 253 T N 1.727 116.197 114.554 -0.141 0.000 3.035 253 T HA -0.012 4.336 4.350 -0.003 0.000 0.268 253 T C 2.084 176.662 174.700 -0.203 0.000 1.109 253 T CA 2.253 64.245 62.100 -0.180 0.000 1.119 253 T CB -0.416 68.355 68.868 -0.163 0.000 0.900 253 T HN 1.138 nan 8.240 nan 0.000 0.503 254 G N 2.052 110.750 108.800 -0.170 0.000 2.931 254 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.226 254 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.226 254 G C 1.371 176.130 174.900 -0.236 0.000 1.086 254 G CA 1.546 46.541 45.100 -0.175 0.000 0.734 254 G HN 0.559 nan 8.290 nan 0.000 0.650 255 L N 0.133 121.165 121.223 -0.317 0.000 1.990 255 L HA -0.051 4.287 4.340 -0.003 0.000 0.213 255 L C 2.724 179.351 176.870 -0.406 0.000 1.072 255 L CA 1.856 56.460 54.840 -0.394 0.000 0.755 255 L CB -0.466 41.227 42.059 -0.610 0.000 0.889 255 L HN 0.321 nan 8.230 nan 0.000 0.432 256 L N -1.463 119.513 121.223 -0.412 0.000 2.130 256 L HA 0.052 4.391 4.340 -0.003 0.000 0.200 256 L C 1.248 177.974 176.870 -0.241 0.000 1.075 256 L CA 0.841 55.425 54.840 -0.425 0.000 0.768 256 L CB -0.794 41.029 42.059 -0.393 0.000 0.933 256 L HN 0.378 nan 8.230 nan 0.000 0.451 257 T N -0.561 113.893 114.554 -0.167 0.000 2.897 257 T HA 0.412 4.760 4.350 -0.003 0.000 0.294 257 T C 0.782 175.468 174.700 -0.025 0.000 1.004 257 T CA -0.163 61.894 62.100 -0.072 0.000 1.106 257 T CB 1.815 70.649 68.868 -0.057 0.000 0.949 257 T HN 0.237 nan 8.240 nan 0.000 0.520 258 G N 2.259 111.084 108.800 0.043 0.000 2.913 258 G HA2 0.474 4.433 3.960 -0.003 0.000 0.145 258 G HA3 0.474 4.433 3.960 -0.003 0.000 0.145 258 G C 0.615 175.647 174.900 0.220 0.000 1.801 258 G CA -0.162 45.015 45.100 0.128 0.000 1.033 258 G HN 1.241 nan 8.290 nan 0.000 0.495 259 A N -1.185 121.828 122.820 0.322 0.000 2.520 259 A HA 0.576 4.895 4.320 -0.003 0.000 0.235 259 A C 0.730 178.397 177.584 0.140 0.000 1.065 259 A CA 1.032 53.228 52.037 0.264 0.000 0.764 259 A CB -0.145 18.936 19.000 0.136 0.000 1.002 259 A HN 1.874 nan 8.150 nan 0.000 0.502 260 G N -0.393 108.451 108.800 0.072 0.000 2.510 260 G HA2 0.558 4.517 3.960 -0.003 0.000 0.277 260 G HA3 0.558 4.517 3.960 -0.003 0.000 0.277 260 G C -0.904 173.964 174.900 -0.054 0.000 1.223 260 G CA 0.212 45.317 45.100 0.009 0.000 0.887 260 G HN 1.155 nan 8.290 nan 0.000 0.485 261 S N -0.553 115.095 115.700 -0.086 0.000 2.548 261 S HA 0.652 5.120 4.470 -0.003 0.000 0.286 261 S C -0.270 174.220 174.600 -0.185 0.000 1.098 261 S CA -0.573 57.532 58.200 -0.157 0.000 0.930 261 S CB 1.638 64.750 63.200 -0.147 0.000 1.070 261 S HN 0.593 nan 8.310 nan 0.000 0.480 262 L N 2.088 123.114 121.223 -0.329 0.000 2.461 262 L HA 0.508 4.846 4.340 -0.003 0.000 0.272 262 L C 1.440 178.280 176.870 -0.050 0.000 1.197 262 L CA 0.741 55.407 54.840 -0.290 0.000 0.836 262 L CB -0.101 41.516 42.059 -0.736 0.000 1.105 262 L HN 1.092 nan 8.230 nan 0.000 0.477 263 G N 1.537 110.400 108.800 0.105 0.000 2.134 263 G HA2 0.094 4.052 3.960 -0.003 0.000 0.225 263 G HA3 0.094 4.052 3.960 -0.003 0.000 0.225 263 G C -0.554 174.316 174.900 -0.050 0.000 1.944 263 G CA 0.182 45.342 45.100 0.101 0.000 1.512 263 G HN 1.128 nan 8.290 nan 0.000 0.493 264 A N -1.219 121.549 122.820 -0.087 0.000 2.609 264 A HA 0.828 5.146 4.320 -0.003 0.000 0.291 264 A C -0.762 176.713 177.584 -0.181 0.000 1.096 264 A CA 0.730 52.681 52.037 -0.142 0.000 0.684 264 A CB 1.469 20.373 19.000 -0.160 0.000 1.282 264 A HN 1.286 nan 8.150 nan 0.000 0.412 265 T N 2.591 117.022 114.554 -0.205 0.000 2.815 265 T HA 0.457 4.805 4.350 -0.003 0.000 0.289 265 T C 0.183 174.709 174.700 -0.289 0.000 1.000 265 T CA -0.313 61.642 62.100 -0.242 0.000 0.958 265 T CB 0.271 69.026 68.868 -0.188 0.000 0.944 265 T HN 0.461 nan 8.240 nan 0.000 0.442 266 I N 3.176 123.491 120.570 -0.424 0.000 2.938 266 I HA 0.229 4.398 4.170 -0.003 0.000 0.285 266 I C 0.736 176.665 176.117 -0.314 0.000 1.182 266 I CA -0.099 60.948 61.300 -0.421 0.000 1.388 266 I CB 0.194 37.815 38.000 -0.633 0.000 1.390 266 I HN 0.662 nan 8.210 nan 0.000 0.600 267 N N 3.825 122.356 118.700 -0.280 0.000 2.827 267 N HA 0.313 5.052 4.740 -0.003 0.000 0.240 267 N C -1.015 174.335 175.510 -0.266 0.000 1.352 267 N CA -0.306 52.600 53.050 -0.239 0.000 0.760 267 N CB 0.397 38.777 38.487 -0.178 0.000 1.426 267 N HN 0.428 nan 8.380 nan 0.000 0.561 268 L N 1.623 122.603 121.223 -0.405 0.000 2.473 268 L HA 0.442 4.781 4.340 -0.003 0.000 0.268 268 L C 0.217 176.956 176.870 -0.219 0.000 1.215 268 L CA -0.113 54.416 54.840 -0.520 0.000 0.823 268 L CB 0.408 41.790 42.059 -1.129 0.000 1.099 268 L HN 0.357 nan 8.230 nan 0.000 0.483 269 I N 0.901 121.450 120.570 -0.036 0.000 2.548 269 I HA 0.316 4.484 4.170 -0.003 0.000 0.287 269 I C -0.382 175.893 176.117 0.265 0.000 1.103 269 I CA -0.669 60.695 61.300 0.107 0.000 1.049 269 I CB 1.982 39.999 38.000 0.028 0.000 1.232 269 I HN 0.636 nan 8.210 nan 0.000 0.429 270 R N 3.890 124.517 120.500 0.212 0.000 2.679 270 R HA 0.316 4.655 4.340 -0.003 0.000 0.269 270 R C -0.351 175.983 176.300 0.056 0.000 1.076 270 R CA -0.668 55.460 56.100 0.047 0.000 1.160 270 R CB 0.595 30.858 30.300 -0.061 0.000 1.054 270 R HN 0.410 nan 8.270 nan 0.000 0.507 271 K N 2.193 122.629 120.400 0.061 0.000 2.378 271 K HA 0.068 4.387 4.320 -0.003 0.000 0.288 271 K C -0.268 176.401 176.600 0.116 0.000 1.057 271 K CA 0.026 56.367 56.287 0.090 0.000 0.971 271 K CB 0.550 33.111 32.500 0.102 0.000 0.975 271 K HN 0.113 nan 8.250 nan 0.000 0.475 272 K N 4.478 124.901 120.400 0.038 0.000 2.172 272 K HA 0.266 4.584 4.320 -0.003 0.000 0.276 272 K C -2.238 174.333 176.600 -0.049 0.000 1.013 272 K CA -2.117 54.170 56.287 -0.000 0.000 0.913 272 K CB 0.971 33.454 32.500 -0.028 0.000 1.055 272 K HN 0.470 nan 8.250 nan 0.000 0.461 273 P HA -0.081 nan 4.420 nan 0.000 0.266 273 P C -0.282 176.926 177.300 -0.153 0.000 1.186 273 P CA 0.149 63.174 63.100 -0.126 0.000 0.767 273 P CB 0.169 31.783 31.700 -0.144 0.000 0.820 274 T N -0.710 113.758 114.554 -0.144 0.000 2.837 274 T HA 0.200 4.548 4.350 -0.003 0.000 0.285 274 T C 1.329 175.977 174.700 -0.086 0.000 0.984 274 T CA -0.539 61.488 62.100 -0.123 0.000 1.049 274 T CB 0.572 69.373 68.868 -0.113 0.000 0.947 274 T HN 0.330 nan 8.240 nan 0.000 0.472 275 H N 1.793 120.851 119.070 -0.020 0.000 2.254 275 H HA -0.017 4.538 4.556 -0.002 0.000 0.294 275 H C 1.071 176.412 175.328 0.021 0.000 1.071 275 H CA 1.777 57.825 56.048 0.001 0.000 1.228 275 H CB 0.043 29.807 29.762 0.004 0.000 1.358 275 H HN 0.796 nan 8.280 nan 0.000 0.495 276 E N -0.141 120.159 120.200 0.166 0.000 2.369 276 E HA 0.070 4.419 4.350 -0.003 0.000 0.255 276 E C -0.301 176.373 176.600 0.123 0.000 1.172 276 E CA -0.503 55.976 56.400 0.132 0.000 0.932 276 E CB 0.589 30.350 29.700 0.101 0.000 1.040 276 E HN -0.046 nan 8.360 nan 0.000 0.454 277 F N 1.940 121.900 119.950 0.016 0.000 2.440 277 F HA 0.315 4.840 4.527 -0.003 0.000 0.323 277 F C -0.058 175.723 175.800 -0.032 0.000 1.192 277 F CA 0.467 58.464 58.000 -0.006 0.000 1.252 277 F CB 0.543 39.548 39.000 0.008 0.000 1.214 277 F HN 0.351 nan 8.300 nan 0.000 0.578 278 K N 1.815 121.276 120.400 -1.566 0.000 2.740 278 K HA 0.516 4.834 4.320 -0.003 0.000 0.279 278 K C -1.291 174.577 176.600 -1.219 0.000 1.038 278 K CA -0.173 55.434 56.287 -1.134 0.000 0.887 278 K CB 0.944 33.126 32.500 -0.530 0.000 1.411 278 K HN 1.126 nan 8.250 nan 0.000 0.381 279 G N 1.894 110.129 108.800 -0.941 0.000 2.340 279 G HA2 0.506 4.464 3.960 -0.003 0.000 0.299 279 G HA3 0.506 4.464 3.960 -0.003 0.000 0.299 279 G C -1.922 172.582 174.900 -0.659 0.000 1.291 279 G CA -0.146 44.546 45.100 -0.679 0.000 0.841 279 G HN 1.051 nan 8.290 nan 0.000 0.500 280 H N -3.421 115.500 119.070 -0.250 0.000 2.895 280 H HA 0.540 5.095 4.556 -0.003 0.000 0.258 280 H C -2.509 172.916 175.328 0.161 0.000 1.423 280 H CA -0.510 55.532 56.048 -0.009 0.000 1.235 280 H CB 1.262 30.869 29.762 -0.257 0.000 1.818 280 H HN 1.374 nan 8.280 nan 0.000 0.457 281 V N 1.118 121.396 119.914 0.606 0.000 2.569 281 V HA 0.330 4.449 4.120 -0.003 0.000 0.301 281 V C -0.818 175.493 176.094 0.362 0.000 1.044 281 V CA -0.311 62.256 62.300 0.445 0.000 0.874 281 V CB 1.516 33.541 31.823 0.337 0.000 1.002 281 V HN 0.821 nan 8.190 nan 0.000 0.424 282 E N 5.640 126.020 120.200 0.300 0.000 2.183 282 E HA 0.615 4.964 4.350 -0.003 0.000 0.271 282 E C -1.196 175.505 176.600 0.169 0.000 0.919 282 E CA -0.555 55.951 56.400 0.178 0.000 0.781 282 E CB 2.070 31.831 29.700 0.102 0.000 1.140 282 E HN 0.732 nan 8.360 nan 0.000 0.402 283 L N 1.838 123.144 121.223 0.138 0.000 2.793 283 L HA 0.784 5.123 4.340 -0.003 0.000 0.242 283 L C 0.171 177.113 176.870 0.120 0.000 1.315 283 L CA -0.291 54.631 54.840 0.136 0.000 1.263 283 L CB 1.478 43.608 42.059 0.118 0.000 2.076 283 L HN 0.801 nan 8.230 nan 0.000 0.575 284 G N -0.231 108.639 108.800 0.117 0.000 2.634 284 G HA2 0.430 4.389 3.960 -0.003 0.000 0.568 284 G HA3 0.430 4.389 3.960 -0.003 0.000 0.568 284 G C -1.673 173.275 174.900 0.081 0.000 1.495 284 G CA -0.254 44.906 45.100 0.099 0.000 0.903 284 G HN 0.738 nan 8.290 nan 0.000 0.646 285 A N 0.787 123.625 122.820 0.030 0.000 2.393 285 A HA 1.041 5.360 4.320 -0.003 0.000 0.306 285 A C 0.588 178.117 177.584 -0.091 0.000 1.050 285 A CA 0.439 52.411 52.037 -0.108 0.000 0.724 285 A CB 1.755 20.577 19.000 -0.297 0.000 1.248 285 A HN 2.231 nan 8.150 nan 0.000 0.424 286 G N 0.002 108.723 108.800 -0.131 0.000 2.971 286 G HA2 0.564 4.522 3.960 -0.003 0.000 0.235 286 G HA3 0.564 4.522 3.960 -0.003 0.000 0.235 286 G C -0.029 174.745 174.900 -0.209 0.000 1.351 286 G CA -0.359 44.654 45.100 -0.144 0.000 1.039 286 G HN 0.794 nan 8.290 nan 0.000 0.563 287 S N -0.608 114.914 115.700 -0.297 0.000 2.593 287 S HA 0.291 4.759 4.470 -0.003 0.000 0.269 287 S C -0.431 174.029 174.600 -0.233 0.000 1.334 287 S CA 0.131 58.016 58.200 -0.525 0.000 1.015 287 S CB 0.048 62.552 63.200 -1.160 0.000 0.912 287 S HN 0.540 nan 8.310 nan 0.000 0.541 288 W N 1.760 123.076 121.300 0.025 0.000 5.158 288 W HA -0.160 4.498 4.660 -0.002 0.000 0.393 288 W C -0.317 176.221 176.519 0.032 0.000 1.508 288 W CA 0.385 57.764 57.345 0.058 0.000 0.901 288 W CB -2.842 26.700 29.460 0.137 0.000 2.676 288 W HN 0.948 nan 8.180 nan 0.000 1.392 289 D N -0.706 119.740 120.400 0.076 0.000 2.689 289 D HA -0.222 4.416 4.640 -0.003 0.000 0.237 289 D C 0.190 176.639 176.300 0.249 0.000 1.148 289 D CA 1.084 55.146 54.000 0.103 0.000 0.656 289 D CB -1.185 39.575 40.800 -0.067 0.000 1.050 289 D HN 0.324 nan 8.370 nan 0.000 0.426 290 N N 0.715 119.436 118.700 0.036 0.000 2.420 290 N HA 0.212 4.950 4.740 -0.003 0.000 0.249 290 N C -1.244 174.264 175.510 -0.004 0.000 1.033 290 N CA 0.017 53.147 53.050 0.134 0.000 0.944 290 N CB 0.386 38.932 38.487 0.099 0.000 1.113 290 N HN 0.053 nan 8.380 nan 0.000 0.502 291 Y N 1.671 122.038 120.300 0.111 0.000 2.425 291 Y HA 0.512 5.061 4.550 -0.002 0.000 0.344 291 Y C 0.543 176.512 175.900 0.115 0.000 0.969 291 Y CA -0.939 57.220 58.100 0.098 0.000 1.052 291 Y CB 1.704 40.215 38.460 0.083 0.000 1.215 291 Y HN 0.387 nan 8.280 nan 0.000 0.451 292 R N 1.010 121.667 120.500 0.261 0.000 2.781 292 R HA 0.887 5.225 4.340 -0.003 0.000 0.269 292 R C -1.692 174.732 176.300 0.206 0.000 1.025 292 R CA -0.746 55.484 56.100 0.217 0.000 0.914 292 R CB 2.007 32.408 30.300 0.168 0.000 1.236 292 R HN 0.812 nan 8.270 nan 0.000 0.465 293 S N 0.302 116.132 115.700 0.217 0.000 2.596 293 S HA 0.231 4.700 4.470 -0.003 0.000 0.305 293 S C -1.217 173.531 174.600 0.247 0.000 1.086 293 S CA -1.091 57.243 58.200 0.223 0.000 0.909 293 S CB 0.998 64.334 63.200 0.227 0.000 1.106 293 S HN 0.761 nan 8.310 nan 0.000 0.450 294 E N 2.019 122.350 120.200 0.217 0.000 2.396 294 E HA 0.883 5.231 4.350 -0.003 0.000 0.251 294 E C -1.430 175.303 176.600 0.222 0.000 0.949 294 E CA -1.354 55.165 56.400 0.198 0.000 0.834 294 E CB 1.559 31.356 29.700 0.160 0.000 1.309 294 E HN 0.665 nan 8.360 nan 0.000 0.405 295 L N 1.424 122.742 121.223 0.158 0.000 2.661 295 L HA 0.381 4.720 4.340 -0.003 0.000 0.263 295 L C -2.204 174.647 176.870 -0.030 0.000 0.956 295 L CA -0.198 54.711 54.840 0.115 0.000 0.918 295 L CB 2.008 44.164 42.059 0.161 0.000 1.280 295 L HN 0.713 nan 8.230 nan 0.000 0.416 296 D N 3.357 123.600 120.400 -0.261 0.000 2.308 296 D HA 0.721 5.360 4.640 -0.003 0.000 0.242 296 D C -1.487 174.622 176.300 -0.318 0.000 1.059 296 D CA -0.079 53.706 54.000 -0.358 0.000 0.830 296 D CB 1.964 42.381 40.800 -0.639 0.000 1.161 296 D HN 0.301 nan 8.370 nan 0.000 0.494 297 V N 2.832 122.626 119.914 -0.200 0.000 2.612 297 V HA 0.609 4.727 4.120 -0.003 0.000 0.301 297 V C -0.509 175.493 176.094 -0.154 0.000 1.059 297 V CA -0.678 61.531 62.300 -0.153 0.000 0.886 297 V CB 1.495 33.325 31.823 0.011 0.000 1.007 297 V HN 0.583 nan 8.190 nan 0.000 0.426 298 S N 2.750 118.298 115.700 -0.254 0.000 2.618 298 S HA 1.011 5.480 4.470 -0.003 0.000 0.277 298 S C -0.252 174.276 174.600 -0.121 0.000 1.138 298 S CA 0.397 58.490 58.200 -0.179 0.000 0.844 298 S CB 2.164 65.240 63.200 -0.207 0.000 1.127 298 S HN 1.771 nan 8.310 nan 0.000 0.474 299 G N 1.897 110.689 108.800 -0.013 0.000 2.351 299 G HA2 0.385 4.344 3.960 -0.003 0.000 0.279 299 G HA3 0.385 4.344 3.960 -0.003 0.000 0.279 299 G C -3.678 171.259 174.900 0.062 0.000 1.297 299 G CA -0.593 44.564 45.100 0.096 0.000 0.886 299 G HN 0.637 nan 8.290 nan 0.000 0.493 300 P HA 0.631 nan 4.420 nan 0.000 0.285 300 P C 0.177 177.506 177.300 0.049 0.000 1.269 300 P CA -0.535 62.600 63.100 0.059 0.000 0.844 300 P CB 1.409 33.158 31.700 0.081 0.000 1.094 301 L N -0.142 121.100 121.223 0.032 0.000 2.966 301 L HA 0.298 4.637 4.340 -0.003 0.000 0.262 301 L C 0.204 177.093 176.870 0.033 0.000 1.165 301 L CA 0.110 54.967 54.840 0.028 0.000 0.978 301 L CB 0.382 42.454 42.059 0.021 0.000 1.337 301 L HN 0.466 nan 8.230 nan 0.000 0.563 302 T N -5.443 109.134 114.554 0.039 0.000 3.193 302 T HA 0.240 4.588 4.350 -0.003 0.000 0.332 302 T C 0.608 175.331 174.700 0.039 0.000 1.208 302 T CA -0.726 61.397 62.100 0.038 0.000 1.080 302 T CB 2.050 70.947 68.868 0.049 0.000 1.180 302 T HN -0.075 nan 8.240 nan 0.000 0.469 303 E N 2.090 122.308 120.200 0.029 0.000 2.239 303 E HA -0.336 4.012 4.350 -0.003 0.000 0.240 303 E C 2.389 179.011 176.600 0.036 0.000 1.079 303 E CA 2.650 59.067 56.400 0.028 0.000 0.991 303 E CB -0.906 28.806 29.700 0.020 0.000 0.863 303 E HN 0.935 nan 8.360 nan 0.000 0.491 304 S N -0.764 114.958 115.700 0.036 0.000 2.365 304 S HA -0.139 4.330 4.470 -0.003 0.000 0.225 304 S C 1.840 176.474 174.600 0.057 0.000 1.039 304 S CA 2.132 60.356 58.200 0.040 0.000 1.033 304 S CB -0.462 62.761 63.200 0.039 0.000 0.887 304 S HN 0.645 nan 8.310 nan 0.000 0.447 305 G N 1.101 109.942 108.800 0.067 0.000 2.184 305 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.206 305 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.206 305 G C 0.660 175.612 174.900 0.087 0.000 0.995 305 G CA 0.251 45.404 45.100 0.088 0.000 0.651 305 G HN 0.401 nan 8.290 nan 0.000 0.511 306 N N -0.393 118.356 118.700 0.081 0.000 2.322 306 N HA -0.078 4.660 4.740 -0.003 0.000 0.189 306 N C 0.644 176.223 175.510 0.114 0.000 1.012 306 N CA 1.811 54.917 53.050 0.093 0.000 0.880 306 N CB 0.253 38.794 38.487 0.089 0.000 0.967 306 N HN 0.690 nan 8.380 nan 0.000 0.439 307 V N 0.705 120.673 119.914 0.089 0.000 2.525 307 V HA 0.417 4.536 4.120 -0.003 0.000 0.299 307 V C -1.042 175.031 176.094 -0.034 0.000 1.034 307 V CA -0.747 61.578 62.300 0.043 0.000 0.863 307 V CB 1.655 33.566 31.823 0.145 0.000 0.999 307 V HN -0.018 nan 8.190 nan 0.000 0.423 308 R N 4.028 124.454 120.500 -0.122 0.000 2.670 308 R HA 0.868 5.206 4.340 -0.003 0.000 0.289 308 R C -0.196 176.001 176.300 -0.171 0.000 0.965 308 R CA -0.275 55.752 56.100 -0.122 0.000 0.899 308 R CB 2.298 32.505 30.300 -0.153 0.000 1.173 308 R HN 0.922 nan 8.270 nan 0.000 0.456 309 G N 0.952 109.678 108.800 -0.124 0.000 2.659 309 G HA2 0.606 4.565 3.960 -0.003 0.000 0.296 309 G HA3 0.606 4.565 3.960 -0.003 0.000 0.296 309 G C -1.622 173.206 174.900 -0.119 0.000 1.369 309 G CA -0.614 44.404 45.100 -0.138 0.000 0.937 309 G HN 0.444 nan 8.290 nan 0.000 0.485 310 R N 0.180 120.585 120.500 -0.158 0.000 2.604 310 R HA 0.738 5.077 4.340 -0.003 0.000 0.281 310 R C -1.263 174.892 176.300 -0.242 0.000 1.020 310 R CA -0.591 55.406 56.100 -0.172 0.000 0.899 310 R CB 2.048 32.252 30.300 -0.161 0.000 1.205 310 R HN 0.953 nan 8.270 nan 0.000 0.450 311 A N 3.124 125.835 122.820 -0.182 0.000 2.427 311 A HA 0.684 5.002 4.320 -0.003 0.000 0.298 311 A C -1.711 175.819 177.584 -0.090 0.000 1.036 311 A CA -0.624 51.308 52.037 -0.174 0.000 0.701 311 A CB 2.133 21.071 19.000 -0.104 0.000 1.250 311 A HN 0.506 nan 8.150 nan 0.000 0.412 312 V N 0.922 120.816 119.914 -0.032 0.000 3.012 312 V HA 0.936 5.054 4.120 -0.003 0.000 0.307 312 V C -0.807 175.351 176.094 0.107 0.000 1.166 312 V CA 0.330 62.654 62.300 0.040 0.000 0.974 312 V CB 1.965 33.821 31.823 0.056 0.000 1.040 312 V HN 2.297 nan 8.190 nan 0.000 0.428 313 A N 4.252 127.127 122.820 0.092 0.000 2.589 313 A HA 1.045 5.364 4.320 -0.003 0.000 0.296 313 A C -0.813 176.750 177.584 -0.035 0.000 1.062 313 A CA -0.025 52.047 52.037 0.059 0.000 0.686 313 A CB 1.798 20.956 19.000 0.263 0.000 1.282 313 A HN 2.314 nan 8.150 nan 0.000 0.404 314 A N 0.536 123.214 122.820 -0.236 0.000 2.515 314 A HA 0.895 5.214 4.320 -0.003 0.000 0.296 314 A C -1.775 175.570 177.584 -0.399 0.000 1.094 314 A CA -0.469 51.476 52.037 -0.153 0.000 0.718 314 A CB 1.091 20.073 19.000 -0.029 0.000 1.307 314 A HN 1.111 nan 8.150 nan 0.000 0.408 315 Y N -0.157 120.179 120.300 0.060 0.000 2.442 315 Y HA 0.684 5.233 4.550 -0.003 0.000 0.344 315 Y C -0.031 175.917 175.900 0.079 0.000 0.976 315 Y CA -0.371 57.761 58.100 0.053 0.000 1.040 315 Y CB 2.486 40.993 38.460 0.078 0.000 1.228 315 Y HN 0.767 nan 8.280 nan 0.000 0.451 316 Q N 2.565 122.498 119.800 0.221 0.000 2.263 316 Q HA 0.379 4.718 4.340 -0.003 0.000 0.262 316 Q C -2.348 173.765 176.000 0.188 0.000 0.984 316 Q CA -0.622 55.299 55.803 0.197 0.000 0.813 316 Q CB 1.976 30.807 28.738 0.155 0.000 1.299 316 Q HN 0.750 nan 8.270 nan 0.000 0.428 317 D N 3.481 124.012 120.400 0.218 0.000 2.620 317 D HA 0.374 5.012 4.640 -0.003 0.000 0.252 317 D C -1.563 174.924 176.300 0.312 0.000 1.207 317 D CA -0.313 53.815 54.000 0.214 0.000 0.884 317 D CB 0.926 41.816 40.800 0.150 0.000 1.262 317 D HN 0.530 nan 8.370 nan 0.000 0.552 318 K N 2.351 122.944 120.400 0.322 0.000 2.482 318 K HA 0.501 4.819 4.320 -0.003 0.000 0.257 318 K C -0.647 176.237 176.600 0.473 0.000 0.969 318 K CA -0.780 55.745 56.287 0.396 0.000 0.842 318 K CB 2.121 34.818 32.500 0.328 0.000 1.359 318 K HN 0.403 nan 8.250 nan 0.000 0.441 319 H N -0.248 118.992 119.070 0.282 0.000 3.507 319 H HA 0.446 5.000 4.556 -0.002 0.000 0.166 319 H C -0.392 175.091 175.328 0.257 0.000 1.583 319 H CA -0.896 55.301 56.048 0.249 0.000 1.663 319 H CB 1.619 31.511 29.762 0.216 0.000 0.934 319 H HN 0.636 nan 8.280 nan 0.000 0.872 320 S N -0.432 115.423 115.700 0.258 0.000 2.595 320 S HA 0.259 4.727 4.470 -0.003 0.000 0.270 320 S C -1.032 173.172 174.600 -0.659 0.000 1.145 320 S CA -0.871 57.237 58.200 -0.154 0.000 0.825 320 S CB 0.141 63.123 63.200 -0.363 0.000 1.107 320 S HN 0.426 nan 8.310 nan 0.000 0.461 324 H N -1.704 117.286 119.070 -0.134 0.000 2.926 324 H HA -0.296 4.259 4.556 -0.002 0.000 0.310 324 H C -0.492 174.737 175.328 -0.164 0.000 1.022 324 H CA 1.311 57.260 56.048 -0.164 0.000 1.193 324 H CB -2.693 26.938 29.762 -0.219 0.000 1.359 324 H HN 0.448 nan 8.280 nan 0.000 0.351 325 Y N 1.793 122.042 120.300 -0.085 0.000 2.327 325 Y HA 0.465 5.014 4.550 -0.003 0.000 0.336 325 Y C -0.353 175.444 175.900 -0.172 0.000 1.035 325 Y CA -1.283 56.755 58.100 -0.102 0.000 1.165 325 Y CB 1.120 39.504 38.460 -0.126 0.000 1.181 325 Y HN 0.377 nan 8.280 nan 0.000 0.494 326 E N 6.224 126.132 120.200 -0.488 0.000 2.874 326 E HA 0.171 4.519 4.350 -0.003 0.000 0.320 326 E C -1.107 175.292 176.600 -0.336 0.000 1.141 326 E CA -0.563 55.627 56.400 -0.351 0.000 0.774 326 E CB 0.905 30.222 29.700 -0.638 0.000 1.542 326 E HN 0.659 nan 8.360 nan 0.000 0.380 327 R N 2.404 122.763 120.500 -0.234 0.000 2.459 327 R HA 0.422 4.760 4.340 -0.003 0.000 0.281 327 R C -0.640 175.690 176.300 0.051 0.000 1.050 327 R CA -0.529 55.499 56.100 -0.120 0.000 1.055 327 R CB 0.877 31.199 30.300 0.037 0.000 1.045 327 R HN 0.204 nan 8.270 nan 0.000 0.495 328 K N 1.635 122.058 120.400 0.038 0.000 2.507 328 K HA 0.326 4.644 4.320 -0.003 0.000 0.251 328 K C -1.390 175.246 176.600 0.060 0.000 0.943 328 K CA -0.838 55.494 56.287 0.076 0.000 0.794 328 K CB 2.096 34.639 32.500 0.073 0.000 1.188 328 K HN 0.803 nan 8.250 nan 0.000 0.428 329 T N -1.009 113.582 114.554 0.063 0.000 2.930 329 T HA 0.719 5.067 4.350 -0.003 0.000 0.290 329 T C -0.546 174.137 174.700 -0.028 0.000 1.052 329 T CA -0.700 61.406 62.100 0.009 0.000 1.017 329 T CB 1.557 70.428 68.868 0.005 0.000 1.137 329 T HN 0.694 nan 8.240 nan 0.000 0.511 330 S N 0.046 115.656 115.700 -0.150 0.000 2.543 330 S HA 0.692 5.160 4.470 -0.003 0.000 0.271 330 S C -1.325 172.965 174.600 -0.517 0.000 1.148 330 S CA -0.868 57.132 58.200 -0.335 0.000 0.914 330 S CB 1.347 64.384 63.200 -0.272 0.000 1.096 330 S HN 1.249 nan 8.310 nan 0.000 0.471 331 V N 2.955 122.486 119.914 -0.639 0.000 2.760 331 V HA 0.785 4.903 4.120 -0.003 0.000 0.309 331 V C -2.287 173.483 176.094 -0.540 0.000 1.077 331 V CA -0.463 61.528 62.300 -0.515 0.000 0.910 331 V CB 1.617 33.290 31.823 -0.249 0.000 1.008 331 V HN 0.926 nan 8.190 nan 0.000 0.424 332 Y N 5.819 126.141 120.300 0.037 0.000 2.536 332 Y HA 0.814 5.363 4.550 -0.003 0.000 0.347 332 Y C -0.708 175.297 175.900 0.175 0.000 1.000 332 Y CA -1.231 56.915 58.100 0.076 0.000 1.051 332 Y CB 2.039 40.563 38.460 0.108 0.000 1.259 332 Y HN 0.738 nan 8.280 nan 0.000 0.468 333 Y N -0.158 120.231 120.300 0.147 0.000 2.465 333 Y HA 0.669 5.217 4.550 -0.003 0.000 0.323 333 Y C -1.370 174.553 175.900 0.038 0.000 1.191 333 Y CA -1.379 56.758 58.100 0.062 0.000 1.082 333 Y CB 1.668 40.131 38.460 0.004 0.000 1.334 333 Y HN 0.737 nan 8.280 nan 0.000 0.449 334 G N 5.972 114.521 108.800 -0.418 0.000 2.707 334 G HA2 0.605 4.564 3.960 -0.003 0.000 0.299 334 G HA3 0.605 4.564 3.960 -0.003 0.000 0.299 334 G C -2.192 172.420 174.900 -0.480 0.000 1.442 334 G CA -0.727 44.089 45.100 -0.474 0.000 1.009 334 G HN 0.876 nan 8.290 nan 0.000 0.515 335 I N 1.859 122.136 120.570 -0.488 0.000 2.647 335 I HA 0.760 4.928 4.170 -0.003 0.000 0.295 335 I C -1.569 174.461 176.117 -0.145 0.000 1.078 335 I CA -1.133 60.074 61.300 -0.155 0.000 1.048 335 I CB 2.055 40.056 38.000 0.001 0.000 1.239 335 I HN 0.321 nan 8.210 nan 0.000 0.421 336 L N 6.074 127.228 121.223 -0.115 0.000 2.409 336 L HA 0.581 4.919 4.340 -0.003 0.000 0.255 336 L C -1.001 175.659 176.870 -0.349 0.000 1.027 336 L CA -0.483 54.195 54.840 -0.270 0.000 0.834 336 L CB 2.192 44.021 42.059 -0.384 0.000 1.426 336 L HN 0.503 nan 8.230 nan 0.000 0.411 337 E N 0.759 120.681 120.200 -0.463 0.000 2.266 337 E HA 0.570 4.918 4.350 -0.003 0.000 0.268 337 E C -1.712 174.606 176.600 -0.470 0.000 0.879 337 E CA -0.526 55.650 56.400 -0.372 0.000 0.762 337 E CB 2.501 32.087 29.700 -0.190 0.000 1.199 337 E HN 0.212 nan 8.360 nan 0.000 0.422 338 F N 1.676 121.630 119.950 0.006 0.000 2.532 338 F HA 0.235 4.761 4.527 -0.003 0.000 0.365 338 F C 0.311 176.110 175.800 -0.001 0.000 1.112 338 F CA -0.866 57.137 58.000 0.005 0.000 1.082 338 F CB 0.883 39.888 39.000 0.009 0.000 1.319 338 F HN 0.206 nan 8.300 nan 0.000 0.457 339 D N 2.337 122.835 120.400 0.165 0.000 2.361 339 D HA 0.452 5.091 4.640 -0.003 0.000 0.239 339 D C 0.640 176.981 176.300 0.070 0.000 1.200 339 D CA 0.401 54.456 54.000 0.092 0.000 0.915 339 D CB 1.469 42.315 40.800 0.075 0.000 1.170 339 D HN 0.514 nan 8.370 nan 0.000 0.444 340 L N 0.843 122.080 121.223 0.024 0.000 4.729 340 L HA 0.051 4.390 4.340 -0.003 0.000 0.475 340 L C 0.195 177.044 176.870 -0.035 0.000 0.998 340 L CA -0.280 54.557 54.840 -0.004 0.000 1.787 340 L CB -0.302 41.749 42.059 -0.014 0.000 1.626 340 L HN 0.390 nan 8.230 nan 0.000 0.597 341 N N -0.764 117.914 118.700 -0.035 0.000 2.189 341 N HA -0.180 4.558 4.740 -0.003 0.000 0.193 341 N C -2.351 173.085 175.510 -0.124 0.000 0.895 341 N CA 0.803 53.820 53.050 -0.055 0.000 1.034 341 N CB -1.192 37.267 38.487 -0.045 0.000 1.291 341 N HN -0.190 nan 8.380 nan 0.000 0.529 342 P HA -0.104 nan 4.420 nan 0.000 0.220 342 P C -0.746 176.208 177.300 -0.576 0.000 1.142 342 P CA 1.478 64.384 63.100 -0.324 0.000 0.801 342 P CB -0.089 31.438 31.700 -0.288 0.000 0.764 343 D N -0.485 119.692 120.400 -0.372 0.000 2.977 343 D HA 0.004 4.642 4.640 -0.003 0.000 0.241 343 D C 0.604 176.802 176.300 -0.171 0.000 1.206 343 D CA 0.473 54.297 54.000 -0.294 0.000 0.902 343 D CB -0.528 40.188 40.800 -0.139 0.000 1.131 343 D HN 0.254 nan 8.370 nan 0.000 0.447 347 T N 2.007 116.634 114.554 0.122 0.000 2.907 347 T HA 0.752 5.100 4.350 -0.003 0.000 0.298 347 T C -0.217 174.587 174.700 0.174 0.000 1.017 347 T CA 0.609 62.749 62.100 0.067 0.000 1.118 347 T CB 0.540 69.409 68.868 0.001 0.000 0.948 347 T HN 1.274 nan 8.240 nan 0.000 0.531 348 V N 1.342 121.379 119.914 0.206 0.000 3.216 348 V HA 1.061 5.179 4.120 -0.003 0.000 0.302 348 V C -0.203 176.095 176.094 0.340 0.000 1.286 348 V CA -0.101 62.416 62.300 0.362 0.000 1.048 348 V CB 1.474 33.451 31.823 0.258 0.000 1.081 348 V HN 1.342 nan 8.190 nan 0.000 0.442 349 G N -0.147 108.739 108.800 0.142 0.000 2.316 349 G HA2 0.844 4.803 3.960 -0.003 0.000 0.296 349 G HA3 0.844 4.803 3.960 -0.003 0.000 0.296 349 G C -1.115 173.345 174.900 -0.734 0.000 1.399 349 G CA 0.139 45.133 45.100 -0.175 0.000 0.833 349 G HN 2.289 nan 8.290 nan 0.000 0.565 350 A N -0.124 122.471 122.820 -0.375 0.000 2.520 350 A HA 0.831 5.150 4.320 -0.003 0.000 0.298 350 A C -0.908 176.708 177.584 0.052 0.000 1.051 350 A CA 0.177 52.043 52.037 -0.285 0.000 0.690 350 A CB 1.844 20.750 19.000 -0.157 0.000 1.281 350 A HN 1.532 nan 8.150 nan 0.000 0.402 351 D N -0.754 119.716 120.400 0.117 0.000 2.467 351 D HA 0.696 5.335 4.640 -0.003 0.000 0.245 351 D C -0.915 175.533 176.300 0.246 0.000 1.038 351 D CA -0.580 53.564 54.000 0.240 0.000 1.038 351 D CB 1.363 42.223 40.800 0.101 0.000 1.278 351 D HN 0.838 nan 8.370 nan 0.000 0.564 352 Y N -0.477 119.865 120.300 0.070 0.000 2.262 352 Y HA 0.247 4.796 4.550 -0.003 0.000 0.317 352 Y C -2.044 173.853 175.900 -0.005 0.000 1.230 352 Y CA -0.556 57.575 58.100 0.052 0.000 1.166 352 Y CB 1.033 39.546 38.460 0.089 0.000 1.254 352 Y HN 0.591 nan 8.280 nan 0.000 0.405 353 Q N 4.158 123.716 119.800 -0.403 0.000 2.309 353 Q HA 0.459 4.798 4.340 -0.003 0.000 0.264 353 Q C -1.780 173.895 176.000 -0.542 0.000 1.008 353 Q CA -0.842 54.701 55.803 -0.433 0.000 0.853 353 Q CB 1.839 30.476 28.738 -0.169 0.000 1.314 353 Q HN 0.805 nan 8.270 nan 0.000 0.448 354 D N 1.760 121.886 120.400 -0.457 0.000 2.542 354 D HA 0.260 4.898 4.640 -0.003 0.000 0.252 354 D C -1.347 174.900 176.300 -0.089 0.000 1.222 354 D CA -0.482 53.360 54.000 -0.263 0.000 0.895 354 D CB 0.844 41.459 40.800 -0.308 0.000 1.207 354 D HN 0.341 nan 8.370 nan 0.000 0.558 355 N N 3.051 121.752 118.700 0.002 0.000 2.485 355 N HA 0.133 4.872 4.740 -0.003 0.000 0.243 355 N C -1.159 174.393 175.510 0.071 0.000 0.987 355 N CA -0.316 52.757 53.050 0.037 0.000 0.940 355 N CB 1.631 40.149 38.487 0.053 0.000 1.122 355 N HN 0.468 nan 8.380 nan 0.000 0.509 356 D N 3.263 123.689 120.400 0.045 0.000 2.485 356 D HA 0.184 4.822 4.640 -0.003 0.000 0.256 356 D C -2.447 173.849 176.300 -0.006 0.000 1.141 356 D CA -1.473 52.547 54.000 0.034 0.000 0.942 356 D CB 1.500 42.310 40.800 0.017 0.000 1.003 356 D HN 0.241 nan 8.370 nan 0.000 0.507 357 P HA 0.266 nan 4.420 nan 0.000 0.277 357 P C -0.615 176.585 177.300 -0.166 0.000 1.240 357 P CA -0.551 62.465 63.100 -0.141 0.000 0.798 357 P CB 1.547 33.212 31.700 -0.058 0.000 0.979 358 K N 0.412 120.614 120.400 -0.330 0.000 2.535 358 K HA 0.472 4.790 4.320 -0.003 0.000 0.251 358 K C 0.366 176.762 176.600 -0.340 0.000 0.942 358 K CA -0.269 55.881 56.287 -0.229 0.000 0.798 358 K CB 1.840 34.250 32.500 -0.151 0.000 1.267 358 K HN 0.808 nan 8.250 nan 0.000 0.434 359 G N 1.183 109.834 108.800 -0.248 0.000 2.131 359 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.223 359 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.223 359 G C 0.066 174.900 174.900 -0.111 0.000 0.990 359 G CA 0.450 45.402 45.100 -0.246 0.000 0.671 359 G HN 0.534 nan 8.290 nan 0.000 0.521 360 S N 0.450 116.099 115.700 -0.085 0.000 2.498 360 S HA 0.556 5.025 4.470 -0.003 0.000 0.281 360 S C 1.287 175.961 174.600 0.124 0.000 1.265 360 S CA 0.875 59.157 58.200 0.137 0.000 1.071 360 S CB 0.371 63.663 63.200 0.154 0.000 0.894 360 S HN 1.545 nan 8.310 nan 0.000 0.491 361 G N 3.274 112.204 108.800 0.216 0.000 2.588 361 G HA2 0.486 4.444 3.960 -0.003 0.000 0.281 361 G HA3 0.486 4.444 3.960 -0.003 0.000 0.281 361 G C -1.342 173.778 174.900 0.367 0.000 1.236 361 G CA -0.621 44.621 45.100 0.236 0.000 0.969 361 G HN 0.756 nan 8.290 nan 0.000 0.504 362 W N -0.172 121.234 121.300 0.177 0.000 3.256 362 W HA 0.464 5.123 4.660 -0.003 0.000 0.324 362 W C 0.180 176.838 176.519 0.232 0.000 1.196 362 W CA -0.527 56.944 57.345 0.210 0.000 1.206 362 W CB 0.856 30.450 29.460 0.223 0.000 1.385 362 W HN 1.424 nan 8.180 nan 0.000 0.522 363 S N 3.232 119.128 115.700 0.327 0.000 3.407 363 S HA 0.246 4.715 4.470 -0.003 0.000 0.394 363 S C 0.362 175.114 174.600 0.253 0.000 0.801 363 S CA 1.584 59.953 58.200 0.281 0.000 1.347 363 S CB -1.800 61.255 63.200 -0.242 0.000 1.257 363 S HN 2.554 nan 8.310 nan 0.000 0.618 364 G N 2.698 111.669 108.800 0.286 0.000 2.642 364 G HA2 -0.016 3.943 3.960 -0.003 0.000 0.231 364 G HA3 -0.016 3.943 3.960 -0.003 0.000 0.231 364 G C 0.472 175.473 174.900 0.168 0.000 1.338 364 G CA 0.178 45.349 45.100 0.120 0.000 0.883 364 G HN 1.746 nan 8.290 nan 0.000 0.570 365 S N -0.845 114.966 115.700 0.185 0.000 2.631 365 S HA 0.556 5.025 4.470 -0.003 0.000 0.246 365 S C -0.194 174.836 174.600 0.716 0.000 1.068 365 S CA 1.208 59.666 58.200 0.429 0.000 0.995 365 S CB 0.454 63.960 63.200 0.511 0.000 0.944 365 S HN 1.561 nan 8.310 nan 0.000 0.529 366 F N 0.238 120.353 119.950 0.275 0.000 2.708 366 F HA 0.584 5.109 4.527 -0.003 0.000 0.309 366 F C -3.438 172.432 175.800 0.116 0.000 1.120 366 F CA -2.573 55.628 58.000 0.336 0.000 0.978 366 F CB 0.257 39.424 39.000 0.278 0.000 1.283 366 F HN -0.264 nan 8.300 nan 0.000 0.439 367 P HA 0.205 nan 4.420 nan 0.000 0.276 367 P C 0.707 177.876 177.300 -0.218 0.000 1.243 367 P CA -0.225 62.820 63.100 -0.092 0.000 0.768 367 P CB 1.557 33.270 31.700 0.022 0.000 0.856 368 L N 2.037 122.984 121.223 -0.461 0.000 2.127 368 L HA -0.093 4.245 4.340 -0.003 0.000 0.211 368 L C 0.635 177.122 176.870 -0.639 0.000 1.089 368 L CA 1.585 55.998 54.840 -0.710 0.000 0.757 368 L CB -0.567 40.826 42.059 -1.109 0.000 0.899 368 L HN 0.287 nan 8.230 nan 0.000 0.434 369 F N -0.507 119.396 119.950 -0.078 0.000 2.520 369 F HA 0.279 4.804 4.527 -0.003 0.000 0.322 369 F C 0.192 175.923 175.800 -0.116 0.000 1.103 369 F CA -2.054 55.904 58.000 -0.070 0.000 0.926 369 F CB 1.000 39.950 39.000 -0.082 0.000 1.154 369 F HN -0.083 nan 8.300 nan 0.000 0.453 370 D N -0.352 120.102 120.400 0.090 0.000 2.312 370 D HA 0.319 4.957 4.640 -0.003 0.000 0.248 370 D C 1.206 177.488 176.300 -0.029 0.000 1.086 370 D CA -0.169 53.808 54.000 -0.038 0.000 0.948 370 D CB 1.486 42.257 40.800 -0.048 0.000 1.162 370 D HN 0.499 nan 8.370 nan 0.000 0.446 371 S N 0.867 116.546 115.700 -0.035 0.000 2.498 371 S HA -0.450 4.019 4.470 -0.003 0.000 0.391 371 S C 1.441 175.987 174.600 -0.091 0.000 1.216 371 S CA 3.215 61.395 58.200 -0.033 0.000 1.870 371 S CB -0.622 62.592 63.200 0.025 0.000 1.585 371 S HN 0.917 nan 8.310 nan 0.000 0.491 372 Q N 0.205 119.968 119.800 -0.061 0.000 2.104 372 Q HA 0.307 4.645 4.340 -0.003 0.000 0.240 372 Q C 0.996 176.961 176.000 -0.058 0.000 0.743 372 Q CA 0.909 56.657 55.803 -0.090 0.000 0.920 372 Q CB -0.811 27.881 28.738 -0.078 0.000 1.198 372 Q HN 0.630 nan 8.270 nan 0.000 0.465 373 G N 2.292 111.084 108.800 -0.012 0.000 2.902 373 G HA2 -0.047 3.912 3.960 -0.003 0.000 0.240 373 G HA3 -0.047 3.912 3.960 -0.003 0.000 0.240 373 G C 0.188 175.125 174.900 0.062 0.000 1.244 373 G CA 0.345 45.458 45.100 0.022 0.000 0.862 373 G HN 0.331 nan 8.290 nan 0.000 0.603 374 N N -0.290 118.464 118.700 0.090 0.000 2.097 374 N HA 0.049 4.787 4.740 -0.003 0.000 0.235 374 N C 1.192 176.881 175.510 0.299 0.000 1.252 374 N CA 0.374 53.522 53.050 0.163 0.000 0.944 374 N CB 0.013 38.581 38.487 0.134 0.000 1.005 374 N HN 0.370 nan 8.380 nan 0.000 0.399 375 R N 1.011 121.667 120.500 0.260 0.000 2.577 375 R HA 0.262 4.601 4.340 -0.003 0.000 0.269 375 R C -0.483 175.896 176.300 0.132 0.000 1.084 375 R CA -0.262 55.964 56.100 0.210 0.000 1.163 375 R CB -0.277 30.136 30.300 0.189 0.000 1.100 375 R HN 0.459 nan 8.270 nan 0.000 0.547 376 N N 0.967 119.719 118.700 0.088 0.000 2.372 376 N HA 0.184 4.922 4.740 -0.003 0.000 0.291 376 N C -1.233 174.360 175.510 0.139 0.000 1.024 376 N CA -0.242 52.872 53.050 0.107 0.000 0.873 376 N CB 1.452 40.005 38.487 0.109 0.000 1.206 376 N HN 0.304 nan 8.380 nan 0.000 0.486 377 D N 0.972 121.430 120.400 0.097 0.000 2.185 377 D HA 0.509 5.147 4.640 -0.003 0.000 0.247 377 D C -0.852 175.430 176.300 -0.030 0.000 1.027 377 D CA -0.203 53.839 54.000 0.070 0.000 0.861 377 D CB 2.409 43.254 40.800 0.074 0.000 1.202 377 D HN 0.087 nan 8.370 nan 0.000 0.453 378 V N 1.456 121.298 119.914 -0.121 0.000 3.023 378 V HA 0.219 4.337 4.120 -0.003 0.000 0.294 378 V C -0.587 175.438 176.094 -0.115 0.000 1.324 378 V CA -0.708 61.456 62.300 -0.225 0.000 0.979 378 V CB 2.065 33.545 31.823 -0.571 0.000 1.093 378 V HN 0.756 nan 8.190 nan 0.000 0.434 379 S N 5.298 120.974 115.700 -0.040 0.000 2.558 379 S HA -0.035 4.433 4.470 -0.003 0.000 0.297 379 S C 1.030 175.659 174.600 0.049 0.000 1.283 379 S CA 0.713 58.913 58.200 0.000 0.000 1.044 379 S CB 0.043 63.273 63.200 0.051 0.000 0.789 379 S HN 0.870 nan 8.310 nan 0.000 0.500 380 R N 1.222 121.659 120.500 -0.105 0.000 2.249 380 R HA -0.065 4.274 4.340 -0.003 0.000 0.230 380 R C 1.401 177.886 176.300 0.309 0.000 1.121 380 R CA 1.316 57.320 56.100 -0.160 0.000 0.997 380 R CB -0.357 29.675 30.300 -0.447 0.000 0.867 380 R HN 0.868 nan 8.270 nan 0.000 0.465 381 S N -0.643 115.193 115.700 0.227 0.000 2.526 381 S HA 0.162 4.631 4.470 -0.003 0.000 0.245 381 S C -0.187 174.503 174.600 0.149 0.000 1.103 381 S CA -0.924 57.403 58.200 0.213 0.000 1.095 381 S CB -0.153 63.112 63.200 0.108 0.000 0.826 381 S HN 0.133 nan 8.310 nan 0.000 0.468 382 F N 2.674 122.664 119.950 0.067 0.000 2.378 382 F HA 0.663 5.188 4.527 -0.003 0.000 0.319 382 F C 0.050 175.953 175.800 0.172 0.000 1.155 382 F CA -0.509 57.540 58.000 0.081 0.000 1.157 382 F CB 0.942 39.956 39.000 0.023 0.000 1.252 382 F HN 0.309 nan 8.300 nan 0.000 0.550 383 N N 2.691 121.160 118.700 -0.384 0.000 2.664 383 N HA 0.112 4.851 4.740 -0.003 0.000 0.268 383 N C -0.213 175.336 175.510 0.064 0.000 1.222 383 N CA -0.574 52.474 53.050 -0.004 0.000 0.805 383 N CB 0.183 38.753 38.487 0.139 0.000 1.399 383 N HN 0.558 nan 8.380 nan 0.000 0.547 384 N N 1.212 120.085 118.700 0.289 0.000 2.405 384 N HA -0.103 4.635 4.740 -0.003 0.000 0.189 384 N C 0.854 176.621 175.510 0.428 0.000 1.021 384 N CA 1.171 54.496 53.050 0.459 0.000 0.891 384 N CB -0.580 38.184 38.487 0.460 0.000 0.955 384 N HN 0.492 nan 8.380 nan 0.000 0.443 385 G N -0.818 108.108 108.800 0.211 0.000 2.664 385 G HA2 0.441 4.400 3.960 -0.003 0.000 0.242 385 G HA3 0.441 4.400 3.960 -0.003 0.000 0.242 385 G C -0.535 174.191 174.900 -0.291 0.000 1.225 385 G CA 0.065 45.171 45.100 0.010 0.000 0.849 385 G HN 0.538 nan 8.290 nan 0.000 0.581 386 A N 0.540 123.061 122.820 -0.498 0.000 2.292 386 A HA 0.487 4.805 4.320 -0.003 0.000 0.319 386 A C 1.377 178.381 177.584 -0.966 0.000 1.206 386 A CA -0.554 50.962 52.037 -0.868 0.000 0.835 386 A CB 0.889 19.009 19.000 -1.467 0.000 1.164 386 A HN 0.745 nan 8.150 nan 0.000 0.505 387 K N 2.006 121.906 120.400 -0.835 0.000 2.097 387 K HA -0.222 4.097 4.320 -0.003 0.000 0.214 387 K C 1.446 177.845 176.600 -0.336 0.000 1.052 387 K CA 2.547 58.508 56.287 -0.543 0.000 0.932 387 K CB -0.203 32.128 32.500 -0.282 0.000 0.716 387 K HN 1.014 nan 8.250 nan 0.000 0.455 388 W N 0.740 121.976 121.300 -0.106 0.000 2.863 388 W HA 0.222 4.880 4.660 -0.002 0.000 0.258 388 W C 0.539 177.061 176.519 0.004 0.000 1.298 388 W CA -0.435 56.888 57.345 -0.037 0.000 1.451 388 W CB -0.684 28.779 29.460 0.004 0.000 1.107 388 W HN -0.164 nan 8.180 nan 0.000 0.641 389 S N 2.535 117.773 115.700 -0.771 0.000 2.558 389 S HA 0.267 4.735 4.470 -0.003 0.000 0.288 389 S C 0.231 174.771 174.600 -0.100 0.000 1.318 389 S CA 0.739 58.657 58.200 -0.470 0.000 1.056 389 S CB 0.418 63.253 63.200 -0.609 0.000 0.853 389 S HN 0.344 nan 8.310 nan 0.000 0.505 390 S N 4.313 120.044 115.700 0.052 0.000 2.587 390 S HA 0.520 4.989 4.470 -0.003 0.000 0.269 390 S C -1.480 173.230 174.600 0.183 0.000 1.154 390 S CA -0.896 57.355 58.200 0.085 0.000 0.824 390 S CB 0.920 64.159 63.200 0.065 0.000 1.118 390 S HN 0.860 nan 8.310 nan 0.000 0.462 391 W N 2.801 124.099 121.300 -0.004 0.000 1.890 391 W HA 0.346 5.005 4.660 -0.002 0.000 0.293 391 W C -0.391 176.155 176.519 0.044 0.000 0.895 391 W CA -0.648 56.699 57.345 0.004 0.000 1.968 391 W CB 0.242 29.677 29.460 -0.042 0.000 2.198 391 W HN 1.072 nan 8.180 nan 0.000 0.401 392 E N 2.813 123.191 120.200 0.296 0.000 2.498 392 E HA -0.035 4.313 4.350 -0.003 0.000 0.252 392 E C -0.536 176.245 176.600 0.302 0.000 1.025 392 E CA 0.895 57.453 56.400 0.264 0.000 0.938 392 E CB 0.646 30.458 29.700 0.187 0.000 0.947 392 E HN 0.394 nan 8.360 nan 0.000 0.478 393 Q N 3.434 123.394 119.800 0.266 0.000 2.342 393 Q HA 0.408 4.747 4.340 -0.003 0.000 0.267 393 Q C -1.365 174.684 176.000 0.081 0.000 1.038 393 Q CA -1.012 54.874 55.803 0.138 0.000 0.832 393 Q CB 1.761 30.597 28.738 0.163 0.000 1.323 393 Q HN 0.587 nan 8.270 nan 0.000 0.448 394 Y N -1.976 118.366 120.300 0.071 0.000 2.562 394 Y HA 0.814 5.362 4.550 -0.003 0.000 0.345 394 Y C -1.019 174.876 175.900 -0.008 0.000 1.045 394 Y CA -1.223 56.871 58.100 -0.011 0.000 1.028 394 Y CB 1.584 40.052 38.460 0.012 0.000 1.297 394 Y HN 0.520 nan 8.280 nan 0.000 0.463 395 T N 0.599 115.257 114.554 0.172 0.000 3.172 395 T HA 0.771 5.119 4.350 -0.003 0.000 0.320 395 T C -1.339 173.455 174.700 0.156 0.000 1.085 395 T CA -1.106 61.073 62.100 0.132 0.000 1.052 395 T CB 1.554 70.423 68.868 0.002 0.000 1.107 395 T HN 1.100 nan 8.240 nan 0.000 0.458 396 R N 0.867 121.506 120.500 0.233 0.000 2.744 396 R HA 0.904 5.242 4.340 -0.003 0.000 0.279 396 R C -1.037 175.315 176.300 0.087 0.000 0.977 396 R CA -0.930 55.334 56.100 0.274 0.000 0.906 396 R CB 2.159 32.712 30.300 0.423 0.000 1.197 396 R HN 0.667 nan 8.270 nan 0.000 0.463 397 T N 0.480 115.067 114.554 0.056 0.000 2.889 397 T HA 0.476 4.825 4.350 -0.003 0.000 0.315 397 T C -1.641 173.026 174.700 -0.055 0.000 1.291 397 T CA -0.569 61.519 62.100 -0.019 0.000 1.028 397 T CB 1.889 70.739 68.868 -0.031 0.000 1.235 397 T HN 0.351 nan 8.240 nan 0.000 0.491 398 V N 5.163 125.056 119.914 -0.035 0.000 2.588 398 V HA 0.823 4.942 4.120 -0.003 0.000 0.304 398 V C -0.957 175.128 176.094 -0.016 0.000 1.042 398 V CA -0.781 61.446 62.300 -0.123 0.000 0.877 398 V CB 1.355 33.193 31.823 0.024 0.000 0.996 398 V HN 0.838 nan 8.190 nan 0.000 0.425 399 F N 1.936 121.969 119.950 0.139 0.000 2.603 399 F HA 1.035 5.561 4.527 -0.002 0.000 0.317 399 F C -0.225 175.646 175.800 0.118 0.000 1.066 399 F CA -2.060 56.017 58.000 0.128 0.000 0.941 399 F CB 1.711 40.787 39.000 0.127 0.000 1.291 399 F HN 0.673 nan 8.300 nan 0.000 0.472 400 A N 2.349 125.441 122.820 0.453 0.000 2.574 400 A HA 0.823 5.141 4.320 -0.003 0.000 0.297 400 A C -1.771 175.946 177.584 0.222 0.000 1.062 400 A CA -0.672 51.559 52.037 0.322 0.000 0.686 400 A CB 1.704 20.832 19.000 0.213 0.000 1.285 400 A HN 1.397 nan 8.150 nan 0.000 0.403 401 N N 0.256 119.057 118.700 0.169 0.000 3.134 401 N HA 0.432 5.171 4.740 -0.003 0.000 0.235 401 N C -1.790 173.768 175.510 0.080 0.000 1.092 401 N CA -0.573 52.539 53.050 0.104 0.000 1.038 401 N CB 0.679 39.208 38.487 0.070 0.000 1.684 401 N HN 1.158 nan 8.380 nan 0.000 0.551 402 L N -1.522 119.738 121.223 0.061 0.000 2.362 402 L HA 0.766 5.104 4.340 -0.003 0.000 0.275 402 L C 0.049 176.933 176.870 0.023 0.000 0.998 402 L CA -0.701 54.169 54.840 0.051 0.000 0.820 402 L CB 1.505 43.601 42.059 0.062 0.000 1.270 402 L HN 0.577 nan 8.230 nan 0.000 0.415 403 E N 1.578 121.786 120.200 0.013 0.000 2.222 403 E HA 0.492 4.840 4.350 -0.003 0.000 0.272 403 E C -1.074 175.542 176.600 0.025 0.000 0.982 403 E CA -0.788 55.615 56.400 0.006 0.000 0.842 403 E CB 1.876 31.578 29.700 0.004 0.000 1.144 403 E HN 0.729 nan 8.360 nan 0.000 0.397 404 H N 1.646 120.668 119.070 -0.079 0.000 2.600 404 H HA 0.286 4.840 4.556 -0.003 0.000 0.357 404 H C -1.306 173.909 175.328 -0.189 0.000 1.106 404 H CA -0.965 54.969 56.048 -0.190 0.000 1.193 404 H CB 1.492 31.045 29.762 -0.348 0.000 1.594 404 H HN 0.499 nan 8.280 nan 0.000 0.526 405 N N 5.258 123.907 118.700 -0.085 0.000 2.485 405 N HA 0.094 4.832 4.740 -0.003 0.000 0.243 405 N C -0.545 175.060 175.510 0.159 0.000 0.987 405 N CA -0.144 52.957 53.050 0.085 0.000 0.940 405 N CB 0.603 39.095 38.487 0.008 0.000 1.122 405 N HN 0.261 nan 8.380 nan 0.000 0.509 406 F N 0.685 120.865 119.950 0.383 0.000 2.380 406 F HA 0.236 4.762 4.527 -0.003 0.000 0.325 406 F C 1.707 177.641 175.800 0.223 0.000 1.136 406 F CA -0.467 57.703 58.000 0.283 0.000 1.171 406 F CB 0.756 39.859 39.000 0.173 0.000 1.230 406 F HN 0.472 nan 8.300 nan 0.000 0.554 407 A N 1.277 124.326 122.820 0.382 0.000 2.016 407 A HA -0.126 4.193 4.320 -0.003 0.000 0.217 407 A C 1.670 179.398 177.584 0.240 0.000 1.162 407 A CA 1.169 53.355 52.037 0.249 0.000 0.662 407 A CB -1.023 18.091 19.000 0.190 0.000 0.812 407 A HN 0.850 nan 8.150 nan 0.000 0.450 408 N N -0.172 118.699 118.700 0.284 0.000 2.513 408 N HA 0.146 4.884 4.740 -0.003 0.000 0.187 408 N C 1.043 176.728 175.510 0.292 0.000 1.056 408 N CA 1.159 54.372 53.050 0.272 0.000 0.907 408 N CB -0.274 38.394 38.487 0.301 0.000 0.954 408 N HN 0.734 nan 8.380 nan 0.000 0.445 409 G N -2.314 106.668 108.800 0.302 0.000 2.135 409 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.183 409 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.183 409 G C -0.787 174.271 174.900 0.263 0.000 1.004 409 G CA -0.416 44.819 45.100 0.225 0.000 0.677 409 G HN 0.255 nan 8.290 nan 0.000 0.512 410 W N -0.321 121.099 121.300 0.200 0.000 2.706 410 W HA 0.754 5.413 4.660 -0.003 0.000 0.346 410 W C -0.697 176.019 176.519 0.328 0.000 1.071 410 W CA -1.012 56.467 57.345 0.224 0.000 1.206 410 W CB 2.148 31.709 29.460 0.168 0.000 1.413 410 W HN 0.433 nan 8.180 nan 0.000 0.542 411 V N 3.525 123.847 119.914 0.680 0.000 2.760 411 V HA 0.886 5.004 4.120 -0.003 0.000 0.309 411 V C -0.787 175.635 176.094 0.547 0.000 1.077 411 V CA -0.520 62.104 62.300 0.540 0.000 0.910 411 V CB 1.762 33.761 31.823 0.293 0.000 1.008 411 V HN 0.631 nan 8.190 nan 0.000 0.424 412 G N 4.686 113.750 108.800 0.440 0.000 2.609 412 G HA2 0.545 4.503 3.960 -0.003 0.000 0.308 412 G HA3 0.545 4.503 3.960 -0.003 0.000 0.308 412 G C -1.312 173.591 174.900 0.005 0.000 1.369 412 G CA -0.629 44.623 45.100 0.253 0.000 0.958 412 G HN 0.781 nan 8.290 nan 0.000 0.499 413 K N 1.375 121.555 120.400 -0.367 0.000 2.164 413 K HA 0.652 4.971 4.320 -0.003 0.000 0.258 413 K C -1.197 175.209 176.600 -0.322 0.000 0.951 413 K CA -0.716 55.313 56.287 -0.428 0.000 0.844 413 K CB 2.371 34.450 32.500 -0.703 0.000 1.099 413 K HN 0.357 nan 8.250 nan 0.000 0.435 414 V N 4.772 124.617 119.914 -0.116 0.000 2.577 414 V HA 0.409 4.527 4.120 -0.003 0.000 0.303 414 V C -1.775 174.334 176.094 0.024 0.000 1.042 414 V CA -0.344 61.942 62.300 -0.023 0.000 0.872 414 V CB 1.808 33.641 31.823 0.018 0.000 0.998 414 V HN 0.895 nan 8.190 nan 0.000 0.423 415 Q N 6.522 126.360 119.800 0.064 0.000 2.331 415 Q HA 0.751 5.089 4.340 -0.003 0.000 0.272 415 Q C -1.685 174.388 176.000 0.121 0.000 1.062 415 Q CA -0.941 54.921 55.803 0.098 0.000 0.806 415 Q CB 2.783 31.584 28.738 0.105 0.000 1.312 415 Q HN 0.691 nan 8.270 nan 0.000 0.431 416 L N 1.231 122.540 121.223 0.143 0.000 2.322 416 L HA 0.711 5.050 4.340 -0.003 0.000 0.269 416 L C -0.589 176.398 176.870 0.194 0.000 1.012 416 L CA -0.848 54.084 54.840 0.152 0.000 0.815 416 L CB 1.739 43.883 42.059 0.141 0.000 1.295 416 L HN 0.816 nan 8.230 nan 0.000 0.438 417 D N 0.250 120.765 120.400 0.192 0.000 2.931 417 D HA 0.146 4.785 4.640 -0.003 0.000 0.215 417 D C -1.770 174.665 176.300 0.225 0.000 1.297 417 D CA -0.424 53.706 54.000 0.216 0.000 0.892 417 D CB 1.925 42.840 40.800 0.191 0.000 1.642 417 D HN 0.618 nan 8.370 nan 0.000 0.560 418 H N 3.216 122.348 119.070 0.104 0.000 2.646 418 H HA 0.502 5.057 4.556 -0.003 0.000 0.328 418 H C -1.301 174.065 175.328 0.063 0.000 0.998 418 H CA -0.353 55.745 56.048 0.083 0.000 1.225 418 H CB 1.190 30.994 29.762 0.071 0.000 1.457 418 H HN 0.293 nan 8.280 nan 0.000 0.505 419 K N 5.580 125.826 120.400 -0.257 0.000 2.435 419 K HA 0.530 4.849 4.320 -0.003 0.000 0.251 419 K C -1.362 175.081 176.600 -0.263 0.000 0.954 419 K CA -1.113 55.028 56.287 -0.244 0.000 0.820 419 K CB 1.669 34.078 32.500 -0.151 0.000 1.292 419 K HN 0.718 nan 8.250 nan 0.000 0.436 420 I N 0.134 120.606 120.570 -0.165 0.000 2.607 420 I HA 0.470 4.638 4.170 -0.003 0.000 0.290 420 I C -1.804 174.310 176.117 -0.005 0.000 1.129 420 I CA -0.891 60.371 61.300 -0.064 0.000 1.042 420 I CB 2.260 40.252 38.000 -0.013 0.000 1.242 420 I HN 0.458 nan 8.210 nan 0.000 0.421 421 N N 4.344 123.020 118.700 -0.041 0.000 2.626 421 N HA 0.608 5.347 4.740 -0.003 0.000 0.249 421 N C -0.195 175.193 175.510 -0.204 0.000 1.021 421 N CA -0.387 52.593 53.050 -0.117 0.000 0.886 421 N CB 2.031 40.438 38.487 -0.132 0.000 1.149 421 N HN 0.919 nan 8.380 nan 0.000 0.517 422 G N 0.687 109.145 108.800 -0.571 0.000 2.461 422 G HA2 0.571 4.529 3.960 -0.003 0.000 0.329 422 G HA3 0.571 4.529 3.960 -0.003 0.000 0.329 422 G C -1.358 173.006 174.900 -0.894 0.000 1.170 422 G CA -0.479 44.117 45.100 -0.842 0.000 0.935 422 G HN 0.459 nan 8.290 nan 0.000 0.492 423 Y N -1.101 118.945 120.300 -0.423 0.000 2.401 423 Y HA 0.549 5.097 4.550 -0.003 0.000 0.330 423 Y C -1.055 174.784 175.900 -0.101 0.000 1.071 423 Y CA -1.584 56.375 58.100 -0.235 0.000 1.049 423 Y CB 1.270 39.632 38.460 -0.164 0.000 1.239 423 Y HN 0.584 nan 8.280 nan 0.000 0.437 424 H N 4.394 123.482 119.070 0.031 0.000 2.643 424 H HA 0.722 5.276 4.556 -0.002 0.000 0.259 424 H C -1.338 173.909 175.328 -0.135 0.000 1.298 424 H CA -0.211 55.824 56.048 -0.022 0.000 1.301 424 H CB 0.638 30.432 29.762 0.054 0.000 1.422 424 H HN 0.973 nan 8.280 nan 0.000 0.521 425 A N 6.726 129.378 122.820 -0.280 0.000 2.394 425 A HA 0.346 4.664 4.320 -0.003 0.000 0.333 425 A C -2.663 174.685 177.584 -0.395 0.000 1.397 425 A CA -1.503 50.256 52.037 -0.464 0.000 0.884 425 A CB 0.605 18.892 19.000 -1.188 0.000 1.147 425 A HN 0.432 nan 8.150 nan 0.000 0.505 426 P HA 0.295 nan 4.420 nan 0.000 0.207 426 P C -0.422 176.934 177.300 0.094 0.000 1.873 426 P CA -0.110 62.794 63.100 -0.325 0.000 1.100 426 P CB 0.257 31.891 31.700 -0.111 0.000 1.831 427 L N 1.346 122.519 121.223 -0.083 0.000 2.439 427 L HA 0.584 4.922 4.340 -0.003 0.000 0.269 427 L C 1.110 178.152 176.870 0.288 0.000 1.179 427 L CA 0.138 54.946 54.840 -0.054 0.000 0.828 427 L CB 0.490 42.167 42.059 -0.637 0.000 1.106 427 L HN 0.310 nan 8.230 nan 0.000 0.467 428 G N 1.512 110.338 108.800 0.043 0.000 2.618 428 G HA2 0.672 4.631 3.960 -0.003 0.000 0.280 428 G HA3 0.672 4.631 3.960 -0.003 0.000 0.280 428 G C -1.388 173.556 174.900 0.073 0.000 1.458 428 G CA -0.035 45.106 45.100 0.069 0.000 1.224 428 G HN 0.846 nan 8.290 nan 0.000 0.576 429 A N 2.525 125.563 122.820 0.364 0.000 2.612 429 A HA 0.819 5.137 4.320 -0.003 0.000 0.293 429 A C -0.908 176.916 177.584 0.401 0.000 1.075 429 A CA -0.689 51.584 52.037 0.393 0.000 0.680 429 A CB 1.311 20.595 19.000 0.473 0.000 1.279 429 A HN 1.270 nan 8.150 nan 0.000 0.411 433 D N 0.785 120.994 120.400 -0.318 0.000 2.956 433 D HA -0.215 4.424 4.640 -0.003 0.000 0.206 433 D C 0.202 176.266 176.300 -0.393 0.000 1.269 433 D CA 1.045 54.877 54.000 -0.280 0.000 0.694 433 D CB -0.306 40.302 40.800 -0.319 0.000 0.910 433 D HN 0.742 nan 8.370 nan 0.000 0.389 434 W N -1.049 120.154 121.300 -0.163 0.000 2.975 434 W HA 0.092 4.750 4.660 -0.003 0.000 0.316 434 W C -1.200 175.092 176.519 -0.379 0.000 1.131 434 W CA -0.588 56.626 57.345 -0.217 0.000 1.624 434 W CB 0.418 29.788 29.460 -0.149 0.000 1.038 434 W HN 0.131 nan 8.180 nan 0.000 0.571 435 P HA -0.051 nan 4.420 nan 0.000 0.261 435 P C 0.415 177.642 177.300 -0.122 0.000 1.297 435 P CA 0.681 63.434 63.100 -0.578 0.000 0.757 435 P CB -0.618 30.562 31.700 -0.867 0.000 1.149 436 A N 1.749 124.614 122.820 0.075 0.000 2.412 436 A HA -0.164 4.155 4.320 -0.003 0.000 0.275 436 A C -0.387 177.228 177.584 0.052 0.000 1.184 436 A CA 0.046 52.155 52.037 0.120 0.000 1.268 436 A CB -0.751 18.374 19.000 0.209 0.000 0.838 436 A HN 0.233 nan 8.150 nan 0.000 0.375 437 P HA -0.266 nan 4.420 nan 0.000 0.220 437 P C 0.665 177.988 177.300 0.037 0.000 1.155 437 P CA 2.075 65.197 63.100 0.038 0.000 0.880 437 P CB -0.296 31.425 31.700 0.034 0.000 0.790 438 D N -1.311 119.110 120.400 0.034 0.000 2.400 438 D HA -0.055 4.583 4.640 -0.003 0.000 0.243 438 D C -0.185 176.133 176.300 0.030 0.000 1.184 438 D CA -0.662 53.354 54.000 0.027 0.000 0.853 438 D CB -2.034 38.776 40.800 0.016 0.000 0.944 438 D HN 0.202 nan 8.370 nan 0.000 0.501 439 N N 0.247 118.975 118.700 0.046 0.000 2.637 439 N HA -0.209 4.530 4.740 -0.003 0.000 0.287 439 N C -1.242 174.303 175.510 0.058 0.000 1.130 439 N CA 0.869 53.965 53.050 0.077 0.000 0.764 439 N CB -0.648 37.899 38.487 0.100 0.000 0.935 439 N HN 0.554 nan 8.380 nan 0.000 0.558 440 S N -0.639 115.067 115.700 0.010 0.000 2.578 440 S HA 0.751 5.220 4.470 -0.003 0.000 0.285 440 S C -1.189 173.271 174.600 -0.233 0.000 1.126 440 S CA -0.573 57.581 58.200 -0.076 0.000 0.878 440 S CB 2.064 65.202 63.200 -0.103 0.000 1.091 440 S HN 0.640 nan 8.310 nan 0.000 0.450 441 A N 1.962 124.560 122.820 -0.369 0.000 2.459 441 A HA 0.768 5.087 4.320 -0.003 0.000 0.296 441 A C -0.574 176.438 177.584 -0.954 0.000 1.039 441 A CA -0.935 50.629 52.037 -0.789 0.000 0.698 441 A CB 1.210 20.026 19.000 -0.308 0.000 1.261 441 A HN 0.776 nan 8.150 nan 0.000 0.405 442 K N 0.701 120.110 120.400 -1.651 0.000 2.180 442 K HA 0.559 4.877 4.320 -0.003 0.000 0.251 442 K C -0.226 176.210 176.600 -0.273 0.000 1.014 442 K CA 0.102 55.956 56.287 -0.720 0.000 0.913 442 K CB 0.797 33.045 32.500 -0.419 0.000 1.008 442 K HN 0.739 nan 8.250 nan 0.000 0.490 443 I N -1.772 118.814 120.570 0.026 0.000 2.571 443 I HA 0.302 4.471 4.170 -0.003 0.000 0.289 443 I C -0.353 175.964 176.117 0.333 0.000 1.115 443 I CA -1.348 60.083 61.300 0.219 0.000 1.045 443 I CB 1.744 39.894 38.000 0.251 0.000 1.238 443 I HN 0.334 nan 8.210 nan 0.000 0.424 444 V N 3.537 123.670 119.914 0.366 0.000 2.686 444 V HA 0.888 5.007 4.120 -0.003 0.000 0.295 444 V C 0.344 176.767 176.094 0.547 0.000 1.055 444 V CA 0.289 62.838 62.300 0.415 0.000 1.050 444 V CB 0.771 32.803 31.823 0.348 0.000 0.984 444 V HN 1.075 nan 8.190 nan 0.000 0.482 445 A N 4.247 127.410 122.820 0.571 0.000 2.386 445 A HA 0.884 5.202 4.320 -0.003 0.000 0.311 445 A C -0.533 177.468 177.584 0.695 0.000 1.068 445 A CA -0.741 51.692 52.037 0.660 0.000 0.743 445 A CB 1.872 21.194 19.000 0.537 0.000 1.258 445 A HN 0.996 nan 8.150 nan 0.000 0.429 446 Q N 0.126 120.353 119.800 0.713 0.000 2.503 446 Q HA 0.366 4.704 4.340 -0.003 0.000 0.268 446 Q C -1.465 174.537 176.000 0.004 0.000 0.982 446 Q CA -0.557 55.545 55.803 0.497 0.000 0.907 446 Q CB 2.685 31.780 28.738 0.596 0.000 1.467 446 Q HN 0.722 nan 8.270 nan 0.000 0.394 447 K N 1.880 122.022 120.400 -0.430 0.000 2.345 447 K HA 0.602 4.920 4.320 -0.003 0.000 0.255 447 K C -1.818 174.487 176.600 -0.491 0.000 0.934 447 K CA -0.454 55.333 56.287 -0.833 0.000 0.801 447 K CB 1.038 32.361 32.500 -1.961 0.000 1.137 447 K HN 0.502 nan 8.250 nan 0.000 0.424 448 Y N 1.252 121.331 120.300 -0.369 0.000 2.346 448 Y HA 0.256 4.805 4.550 -0.002 0.000 0.332 448 Y C 0.002 175.898 175.900 -0.007 0.000 0.985 448 Y CA -0.802 57.262 58.100 -0.060 0.000 1.112 448 Y CB 2.194 40.621 38.460 -0.055 0.000 1.170 448 Y HN 0.601 nan 8.280 nan 0.000 0.447 449 T N -0.058 114.562 114.554 0.110 0.000 2.887 449 T HA 0.976 5.324 4.350 -0.003 0.000 0.288 449 T C -0.219 174.091 174.700 -0.650 0.000 1.021 449 T CA -0.700 61.228 62.100 -0.286 0.000 1.000 449 T CB 2.023 70.731 68.868 -0.267 0.000 1.034 449 T HN 1.165 nan 8.240 nan 0.000 0.467 450 G N 0.840 108.905 108.800 -1.225 0.000 2.429 450 G HA2 0.469 4.428 3.960 -0.003 0.000 0.300 450 G HA3 0.469 4.428 3.960 -0.003 0.000 0.300 450 G C -1.933 172.551 174.900 -0.693 0.000 1.598 450 G CA -0.781 43.709 45.100 -1.016 0.000 0.863 450 G HN 0.928 nan 8.290 nan 0.000 0.614 451 E N -0.571 119.532 120.200 -0.161 0.000 2.336 451 E HA 0.774 5.123 4.350 -0.003 0.000 0.267 451 E C -1.287 175.375 176.600 0.104 0.000 0.906 451 E CA -0.832 55.562 56.400 -0.011 0.000 0.781 451 E CB 2.567 32.327 29.700 0.099 0.000 1.261 451 E HN 0.595 nan 8.360 nan 0.000 0.436 452 T N 2.536 117.131 114.554 0.069 0.000 3.348 452 T HA 0.302 4.650 4.350 -0.003 0.000 0.328 452 T C -1.195 173.543 174.700 0.063 0.000 0.913 452 T CA -0.716 61.443 62.100 0.098 0.000 1.043 452 T CB 0.394 69.280 68.868 0.029 0.000 1.021 452 T HN 0.334 nan 8.240 nan 0.000 0.461 453 K N 2.166 122.625 120.400 0.099 0.000 2.107 453 K HA 0.725 5.044 4.320 -0.003 0.000 0.251 453 K C -0.331 176.348 176.600 0.132 0.000 1.012 453 K CA -0.819 55.527 56.287 0.098 0.000 0.920 453 K CB 1.546 34.163 32.500 0.195 0.000 1.033 453 K HN 0.518 nan 8.250 nan 0.000 0.478 454 S N 0.665 116.429 115.700 0.106 0.000 2.548 454 S HA 0.265 4.734 4.470 -0.003 0.000 0.278 454 S C -1.747 172.962 174.600 0.182 0.000 1.150 454 S CA -0.915 57.371 58.200 0.143 0.000 0.907 454 S CB 0.798 64.044 63.200 0.076 0.000 1.108 454 S HN 0.580 nan 8.310 nan 0.000 0.459 455 N N 1.797 120.635 118.700 0.230 0.000 2.370 455 N HA 0.619 5.357 4.740 -0.003 0.000 0.303 455 N C -1.455 174.141 175.510 0.143 0.000 1.103 455 N CA -0.569 52.627 53.050 0.244 0.000 0.848 455 N CB 1.991 40.669 38.487 0.318 0.000 1.235 455 N HN 0.485 nan 8.380 nan 0.000 0.496 456 S N 1.371 117.144 115.700 0.121 0.000 2.720 456 S HA 0.284 4.753 4.470 -0.003 0.000 0.278 456 S C -1.002 173.642 174.600 0.074 0.000 1.172 456 S CA -0.597 57.636 58.200 0.053 0.000 1.019 456 S CB 1.288 64.522 63.200 0.058 0.000 1.049 456 S HN 0.421 nan 8.310 nan 0.000 0.483 457 L N 3.477 124.722 121.223 0.037 0.000 2.265 457 L HA 0.690 5.028 4.340 -0.003 0.000 0.289 457 L C -1.113 175.796 176.870 0.065 0.000 1.033 457 L CA 0.186 55.065 54.840 0.065 0.000 0.814 457 L CB 0.810 42.909 42.059 0.067 0.000 1.203 457 L HN 0.512 nan 8.230 nan 0.000 0.423 458 D N 5.870 126.332 120.400 0.103 0.000 2.542 458 D HA 0.401 5.039 4.640 -0.003 0.000 0.252 458 D C -1.014 175.385 176.300 0.165 0.000 1.222 458 D CA -0.163 53.927 54.000 0.151 0.000 0.895 458 D CB 1.286 42.205 40.800 0.198 0.000 1.207 458 D HN 0.544 nan 8.370 nan 0.000 0.558 459 I N 0.942 121.600 120.570 0.146 0.000 2.569 459 I HA 0.755 4.923 4.170 -0.003 0.000 0.296 459 I C -1.388 174.853 176.117 0.207 0.000 1.028 459 I CA -1.124 60.238 61.300 0.103 0.000 1.082 459 I CB 1.979 40.008 38.000 0.047 0.000 1.264 459 I HN 0.194 nan 8.210 nan 0.000 0.429 460 Y N 3.659 124.030 120.300 0.118 0.000 2.521 460 Y HA 0.757 5.305 4.550 -0.003 0.000 0.332 460 Y C -2.267 173.748 175.900 0.193 0.000 1.121 460 Y CA -1.497 56.694 58.100 0.151 0.000 1.037 460 Y CB 1.239 39.842 38.460 0.238 0.000 1.330 460 Y HN 0.565 nan 8.280 nan 0.000 0.452 461 L N 3.694 125.172 121.223 0.424 0.000 2.313 461 L HA 0.749 5.088 4.340 -0.003 0.000 0.283 461 L C -0.396 176.908 176.870 0.724 0.000 1.013 461 L CA -0.779 54.344 54.840 0.473 0.000 0.816 461 L CB 2.300 44.460 42.059 0.169 0.000 1.236 461 L HN 0.927 nan 8.230 nan 0.000 0.419 462 T N 1.714 116.752 114.554 0.807 0.000 3.050 462 T HA 0.781 5.129 4.350 -0.003 0.000 0.310 462 T C -0.538 173.849 174.700 -0.521 0.000 0.978 462 T CA -0.264 62.028 62.100 0.319 0.000 1.013 462 T CB 1.082 70.097 68.868 0.245 0.000 1.000 462 T HN 0.882 nan 8.240 nan 0.000 0.447 463 G N 4.203 112.085 108.800 -1.529 0.000 2.506 463 G HA2 0.660 4.619 3.960 -0.003 0.000 0.292 463 G HA3 0.660 4.619 3.960 -0.003 0.000 0.292 463 G C -3.321 170.579 174.900 -1.668 0.000 1.425 463 G CA -1.054 42.813 45.100 -2.054 0.000 0.788 463 G HN 0.519 nan 8.290 nan 0.000 0.490 464 P HA 0.117 nan 4.420 nan 0.000 0.259 464 P C -1.183 176.150 177.300 0.054 0.000 1.163 464 P CA 0.453 63.420 63.100 -0.221 0.000 0.760 464 P CB 0.333 31.997 31.700 -0.059 0.000 0.762 465 F N 3.941 123.931 119.950 0.066 0.000 2.500 465 F HA 0.392 4.917 4.527 -0.002 0.000 0.349 465 F C -0.368 175.632 175.800 0.333 0.000 1.127 465 F CA -1.297 56.879 58.000 0.293 0.000 0.998 465 F CB 1.589 40.786 39.000 0.328 0.000 1.237 465 F HN 0.108 nan 8.300 nan 0.000 0.439 466 Q N 5.069 124.821 119.800 -0.080 0.000 2.294 466 Q HA 0.263 4.601 4.340 -0.003 0.000 0.257 466 Q C -0.773 175.014 176.000 -0.354 0.000 0.955 466 Q CA 0.230 55.927 55.803 -0.176 0.000 0.936 466 Q CB 0.792 29.513 28.738 -0.028 0.000 1.188 466 Q HN 0.766 nan 8.270 nan 0.000 0.420 467 F N 4.957 124.629 119.950 -0.464 0.000 2.549 467 F HA 0.405 4.931 4.527 -0.002 0.000 0.275 467 F C -0.786 174.923 175.800 -0.152 0.000 0.990 467 F CA 0.244 58.017 58.000 -0.378 0.000 1.274 467 F CB 0.642 39.386 39.000 -0.426 0.000 1.064 467 F HN 0.510 nan 8.300 nan 0.000 0.715 468 L N -3.473 117.736 121.223 -0.023 0.000 3.002 468 L HA 0.685 5.023 4.340 -0.003 0.000 0.267 468 L C 0.271 177.150 176.870 0.014 0.000 0.997 468 L CA -0.455 54.325 54.840 -0.100 0.000 0.961 468 L CB 0.845 42.775 42.059 -0.214 0.000 1.502 468 L HN 0.359 nan 8.230 nan 0.000 0.408 469 G N 0.820 109.604 108.800 -0.027 0.000 4.011 469 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.348 469 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.348 469 G C 0.286 175.153 174.900 -0.054 0.000 1.310 469 G CA 1.748 46.837 45.100 -0.019 0.000 1.056 469 G HN 1.271 nan 8.290 nan 0.000 0.728 470 R N 1.198 121.634 120.500 -0.107 0.000 2.905 470 R HA 0.661 4.999 4.340 -0.003 0.000 0.260 470 R C -0.103 175.944 176.300 -0.422 0.000 1.086 470 R CA -0.274 55.706 56.100 -0.199 0.000 0.978 470 R CB 1.108 31.311 30.300 -0.162 0.000 1.215 470 R HN 0.723 nan 8.270 nan 0.000 0.480 471 E N 1.663 121.677 120.200 -0.311 0.000 2.360 471 E HA 0.149 4.497 4.350 -0.003 0.000 0.269 471 E C -0.695 175.669 176.600 -0.394 0.000 1.022 471 E CA -0.276 55.955 56.400 -0.281 0.000 0.887 471 E CB 0.691 30.333 29.700 -0.096 0.000 0.990 471 E HN 0.551 nan 8.360 nan 0.000 0.426 472 H N 1.430 120.556 119.070 0.093 0.000 3.160 472 H HA 0.435 4.989 4.556 -0.002 0.000 0.297 472 H C -0.208 175.211 175.328 0.151 0.000 1.605 472 H CA -0.877 55.270 56.048 0.164 0.000 1.418 472 H CB 1.345 31.334 29.762 0.378 0.000 1.846 472 H HN 0.720 nan 8.280 nan 0.000 0.754 473 E N 0.841 121.203 120.200 0.270 0.000 2.366 473 E HA 0.425 4.774 4.350 -0.003 0.000 0.278 473 E C -1.494 175.122 176.600 0.026 0.000 0.923 473 E CA -0.924 55.518 56.400 0.069 0.000 0.761 473 E CB 2.832 32.492 29.700 -0.066 0.000 1.231 473 E HN 0.262 nan 8.360 nan 0.000 0.443 474 L N 0.821 122.036 121.223 -0.013 0.000 2.256 474 L HA 0.702 5.041 4.340 -0.003 0.000 0.261 474 L C -1.000 175.923 176.870 0.088 0.000 1.022 474 L CA -0.945 53.892 54.840 -0.005 0.000 0.828 474 L CB 2.178 44.218 42.059 -0.033 0.000 1.374 474 L HN 0.477 nan 8.230 nan 0.000 0.436 475 V N 2.615 122.610 119.914 0.135 0.000 3.301 475 V HA 0.272 4.391 4.120 -0.003 0.000 0.477 475 V C -0.407 175.840 176.094 0.256 0.000 1.564 475 V CA -0.091 62.337 62.300 0.213 0.000 1.946 475 V CB 0.985 32.876 31.823 0.113 0.000 1.281 475 V HN 0.760 nan 8.190 nan 0.000 0.655 476 V N 2.533 122.575 119.914 0.213 0.000 2.832 476 V HA 0.452 4.571 4.120 -0.003 0.000 0.299 476 V C 0.678 176.844 176.094 0.119 0.000 1.201 476 V CA 1.963 64.332 62.300 0.116 0.000 1.325 476 V CB 0.663 32.516 31.823 0.049 0.000 0.871 476 V HN 1.164 nan 8.190 nan 0.000 0.509 477 G N 3.878 112.587 108.800 -0.152 0.000 2.691 477 G HA2 0.539 4.498 3.960 -0.003 0.000 0.298 477 G HA3 0.539 4.498 3.960 -0.003 0.000 0.298 477 G C -0.946 173.245 174.900 -1.182 0.000 1.471 477 G CA 0.127 44.977 45.100 -0.417 0.000 0.912 477 G HN 1.118 nan 8.290 nan 0.000 0.553 478 T N -0.891 113.305 114.554 -0.596 0.000 2.906 478 T HA 0.849 5.198 4.350 -0.003 0.000 0.295 478 T C -0.061 174.545 174.700 -0.156 0.000 1.061 478 T CA 0.305 62.140 62.100 -0.442 0.000 1.000 478 T CB 1.683 70.422 68.868 -0.216 0.000 1.103 478 T HN 1.750 nan 8.240 nan 0.000 0.486 479 S N 1.378 117.043 115.700 -0.057 0.000 2.618 479 S HA 0.940 5.408 4.470 -0.003 0.000 0.277 479 S C -1.097 173.482 174.600 -0.036 0.000 1.138 479 S CA -0.692 57.523 58.200 0.027 0.000 0.844 479 S CB 1.595 64.874 63.200 0.132 0.000 1.127 479 S HN 1.393 nan 8.310 nan 0.000 0.474 480 A N 0.475 123.245 122.820 -0.082 0.000 2.520 480 A HA 0.867 5.186 4.320 -0.003 0.000 0.298 480 A C -0.693 176.678 177.584 -0.354 0.000 1.051 480 A CA -0.492 51.396 52.037 -0.248 0.000 0.690 480 A CB 1.617 20.463 19.000 -0.256 0.000 1.281 480 A HN 1.612 nan 8.150 nan 0.000 0.402 481 S N 1.239 116.614 115.700 -0.542 0.000 2.677 481 S HA 0.743 5.212 4.470 -0.003 0.000 0.283 481 S C -1.857 172.423 174.600 -0.533 0.000 1.159 481 S CA -0.337 57.612 58.200 -0.419 0.000 1.001 481 S CB 0.256 63.346 63.200 -0.183 0.000 1.032 481 S HN 0.607 nan 8.310 nan 0.000 0.487 482 F N 3.731 123.709 119.950 0.046 0.000 2.347 482 F HA 0.507 5.033 4.527 -0.002 0.000 0.366 482 F C 0.890 176.742 175.800 0.086 0.000 1.107 482 F CA -0.594 57.437 58.000 0.052 0.000 1.058 482 F CB 1.591 40.623 39.000 0.054 0.000 1.236 482 F HN 0.597 nan 8.300 nan 0.000 0.456 483 S N 1.638 117.479 115.700 0.235 0.000 2.747 483 S HA 0.763 5.232 4.470 -0.003 0.000 0.300 483 S C -1.217 173.575 174.600 0.319 0.000 1.121 483 S CA -0.472 57.864 58.200 0.227 0.000 0.995 483 S CB 1.930 65.225 63.200 0.159 0.000 1.113 483 S HN 0.703 nan 8.310 nan 0.000 0.547 484 H N -0.408 118.776 119.070 0.191 0.000 3.288 484 H HA 0.333 4.888 4.556 -0.003 0.000 0.337 484 H C -2.369 173.117 175.328 0.262 0.000 1.363 484 H CA -0.583 55.581 56.048 0.193 0.000 1.641 484 H CB -0.121 29.729 29.762 0.147 0.000 2.077 484 H HN 0.768 nan 8.280 nan 0.000 0.522 485 W N 7.357 128.608 121.300 -0.081 0.000 2.314 485 W HA 0.495 5.153 4.660 -0.002 0.000 0.310 485 W C -1.060 175.345 176.519 -0.190 0.000 1.075 485 W CA -0.944 56.323 57.345 -0.131 0.000 1.253 485 W CB 0.710 30.185 29.460 0.025 0.000 1.238 485 W HN 0.706 nan 8.180 nan 0.000 0.440 486 E N 5.278 125.302 120.200 -0.293 0.000 2.266 486 E HA 0.848 5.197 4.350 -0.003 0.000 0.268 486 E C -0.502 175.927 176.600 -0.285 0.000 0.879 486 E CA -1.129 55.023 56.400 -0.412 0.000 0.762 486 E CB 2.182 31.720 29.700 -0.271 0.000 1.199 486 E HN 0.584 nan 8.360 nan 0.000 0.422 487 G N 1.607 110.206 108.800 -0.335 0.000 2.506 487 G HA2 0.417 4.375 3.960 -0.003 0.000 0.292 487 G HA3 0.417 4.375 3.960 -0.003 0.000 0.292 487 G C -1.520 173.279 174.900 -0.168 0.000 1.425 487 G CA -0.972 44.033 45.100 -0.158 0.000 0.788 487 G HN 0.443 nan 8.290 nan 0.000 0.490 488 K N -0.467 119.856 120.400 -0.128 0.000 2.352 488 K HA 0.863 5.181 4.320 -0.003 0.000 0.240 488 K C -1.099 175.415 176.600 -0.143 0.000 1.017 488 K CA -0.989 55.144 56.287 -0.256 0.000 0.851 488 K CB 2.280 34.582 32.500 -0.330 0.000 1.261 488 K HN 0.391 nan 8.250 nan 0.000 0.451 489 S N 0.596 116.096 115.700 -0.334 0.000 2.566 489 S HA 0.408 4.876 4.470 -0.003 0.000 0.273 489 S C -1.791 172.594 174.600 -0.358 0.000 1.157 489 S CA -0.798 57.231 58.200 -0.285 0.000 0.938 489 S CB 0.498 63.667 63.200 -0.051 0.000 1.087 489 S HN 0.433 nan 8.310 nan 0.000 0.474 490 Y N 1.893 121.917 120.300 -0.459 0.000 2.326 490 Y HA 0.502 5.051 4.550 -0.002 0.000 0.331 490 Y C 0.169 176.069 175.900 0.001 0.000 0.962 490 Y CA -1.595 56.331 58.100 -0.289 0.000 1.167 490 Y CB 0.829 39.180 38.460 -0.181 0.000 1.148 490 Y HN 0.972 nan 8.280 nan 0.000 0.463 491 W N 0.836 122.176 121.300 0.067 0.000 1.780 491 W HA 0.399 5.058 4.660 -0.002 0.000 0.256 491 W C -0.777 175.817 176.519 0.126 0.000 0.844 491 W CA -0.443 56.983 57.345 0.136 0.000 1.227 491 W CB 0.226 29.755 29.460 0.115 0.000 1.006 491 W HN 0.236 nan 8.180 nan 0.000 0.493 492 N N 3.020 121.641 118.700 -0.132 0.000 3.229 492 N HA 0.237 4.976 4.740 -0.003 0.000 0.275 492 N C -0.208 175.318 175.510 0.025 0.000 1.225 492 N CA 0.007 53.000 53.050 -0.095 0.000 1.119 492 N CB -0.040 38.294 38.487 -0.253 0.000 1.392 492 N HN 0.178 nan 8.380 nan 0.000 0.520 493 L N 0.917 122.201 121.223 0.103 0.000 2.476 493 L HA 0.261 4.599 4.340 -0.003 0.000 0.264 493 L C 0.929 177.805 176.870 0.010 0.000 1.224 493 L CA 0.098 54.957 54.840 0.032 0.000 0.821 493 L CB 0.541 42.609 42.059 0.015 0.000 1.101 493 L HN 0.089 nan 8.230 nan 0.000 0.488 494 R N 0.980 121.451 120.500 -0.048 0.000 2.574 494 R HA 0.273 4.612 4.340 -0.003 0.000 0.288 494 R C -1.006 175.286 176.300 -0.015 0.000 1.004 494 R CA -0.922 55.167 56.100 -0.019 0.000 0.895 494 R CB 1.445 31.728 30.300 -0.028 0.000 1.191 494 R HN 0.713 nan 8.270 nan 0.000 0.444 495 N N 1.341 120.060 118.700 0.032 0.000 2.663 495 N HA -0.273 4.466 4.740 -0.003 0.000 0.263 495 N C -1.760 173.824 175.510 0.123 0.000 1.109 495 N CA 0.788 53.865 53.050 0.045 0.000 0.701 495 N CB -0.941 37.550 38.487 0.006 0.000 0.879 495 N HN 0.451 nan 8.380 nan 0.000 0.550 496 Y N 0.683 120.958 120.300 -0.042 0.000 2.492 496 Y HA 0.465 5.013 4.550 -0.003 0.000 0.346 496 Y C -1.434 174.459 175.900 -0.012 0.000 0.997 496 Y CA -1.714 56.360 58.100 -0.044 0.000 1.025 496 Y CB 1.555 39.980 38.460 -0.057 0.000 1.263 496 Y HN 0.236 nan 8.280 nan 0.000 0.454 497 D N 4.014 124.120 120.400 -0.489 0.000 2.453 497 D HA 0.132 4.770 4.640 -0.003 0.000 0.238 497 D C -0.789 175.052 176.300 -0.765 0.000 1.088 497 D CA -0.400 53.337 54.000 -0.439 0.000 0.854 497 D CB 0.588 41.251 40.800 -0.228 0.000 1.076 497 D HN 0.783 nan 8.370 nan 0.000 0.533 498 N N 1.717 120.065 118.700 -0.588 0.000 2.295 498 N HA 0.011 4.750 4.740 -0.003 0.000 0.221 498 N C 0.215 175.588 175.510 -0.228 0.000 1.129 498 N CA -0.483 52.312 53.050 -0.425 0.000 0.836 498 N CB 0.587 38.994 38.487 -0.133 0.000 1.040 498 N HN 0.257 nan 8.380 nan 0.000 0.494 499 T N -3.325 111.091 114.554 -0.231 0.000 2.918 499 T HA 0.431 4.780 4.350 -0.003 0.000 0.283 499 T C -0.145 174.463 174.700 -0.154 0.000 1.001 499 T CA -0.596 61.368 62.100 -0.228 0.000 1.041 499 T CB 1.657 70.408 68.868 -0.194 0.000 1.028 499 T HN 0.037 nan 8.240 nan 0.000 0.511 500 T N 1.424 115.882 114.554 -0.160 0.000 2.881 500 T HA 0.239 4.587 4.350 -0.003 0.000 0.290 500 T C 0.856 175.542 174.700 -0.024 0.000 1.000 500 T CA -0.643 61.427 62.100 -0.051 0.000 0.978 500 T CB 1.354 70.195 68.868 -0.045 0.000 0.997 500 T HN 0.836 nan 8.240 nan 0.000 0.443 501 D N 2.753 123.173 120.400 0.033 0.000 2.633 501 D HA -0.193 4.445 4.640 -0.003 0.000 0.206 501 D C 0.361 176.692 176.300 0.051 0.000 1.055 501 D CA 2.480 56.508 54.000 0.045 0.000 0.903 501 D CB 0.189 41.036 40.800 0.080 0.000 1.115 501 D HN 0.830 nan 8.370 nan 0.000 0.479 502 D N -2.599 117.858 120.400 0.094 0.000 2.671 502 D HA 0.193 4.831 4.640 -0.003 0.000 0.232 502 D C 0.294 176.681 176.300 0.145 0.000 1.114 502 D CA -0.779 53.291 54.000 0.116 0.000 0.858 502 D CB 0.835 41.708 40.800 0.121 0.000 1.544 502 D HN 0.081 nan 8.370 nan 0.000 0.471 503 F N 2.697 122.650 119.950 0.005 0.000 2.044 503 F HA 0.282 4.807 4.527 -0.003 0.000 0.286 503 F C 1.028 176.920 175.800 0.153 0.000 1.173 503 F CA 0.084 58.071 58.000 -0.021 0.000 1.141 503 F CB -0.277 38.707 39.000 -0.027 0.000 1.012 503 F HN 0.530 nan 8.300 nan 0.000 0.482 504 I N 2.879 123.418 120.570 -0.051 0.000 3.224 504 I HA -0.208 3.961 4.170 -0.003 0.000 0.306 504 I C -0.098 176.052 176.117 0.055 0.000 1.231 504 I CA 0.619 61.856 61.300 -0.104 0.000 1.421 504 I CB 0.046 38.111 38.000 0.110 0.000 1.315 504 I HN 0.812 nan 8.210 nan 0.000 0.581 505 N N 7.152 125.926 118.700 0.123 0.000 2.620 505 N HA -0.266 4.473 4.740 -0.003 0.000 0.293 505 N C -1.515 174.147 175.510 0.253 0.000 1.178 505 N CA 1.057 54.211 53.050 0.173 0.000 0.750 505 N CB -1.077 37.479 38.487 0.115 0.000 0.949 505 N HN 0.838 nan 8.380 nan 0.000 0.555 506 W N 2.612 123.913 121.300 0.002 0.000 3.097 506 W HA 0.485 5.143 4.660 -0.003 0.000 0.335 506 W C -1.498 175.000 176.519 -0.035 0.000 1.114 506 W CA -0.906 56.422 57.345 -0.028 0.000 1.231 506 W CB 0.995 30.428 29.460 -0.044 0.000 1.388 506 W HN 0.155 nan 8.180 nan 0.000 0.485 507 D N 3.133 123.349 120.400 -0.306 0.000 3.139 507 D HA 0.211 4.849 4.640 -0.003 0.000 0.268 507 D C 1.572 177.356 176.300 -0.860 0.000 1.322 507 D CA 0.196 54.015 54.000 -0.301 0.000 0.940 507 D CB 0.021 40.787 40.800 -0.057 0.000 1.050 507 D HN 0.874 nan 8.370 nan 0.000 0.503 508 G N 3.048 110.557 108.800 -2.151 0.000 2.425 508 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.290 508 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.290 508 G C 0.174 174.323 174.900 -1.252 0.000 0.863 508 G CA 0.531 44.117 45.100 -2.523 0.000 1.047 508 G HN 0.519 nan 8.290 nan 0.000 0.495 509 D N -0.168 119.773 120.400 -0.765 0.000 2.412 509 D HA 0.575 5.213 4.640 -0.003 0.000 0.224 509 D C 0.155 176.507 176.300 0.088 0.000 1.093 509 D CA -0.510 53.365 54.000 -0.207 0.000 0.850 509 D CB 1.148 41.887 40.800 -0.102 0.000 1.046 509 D HN 0.245 nan 8.370 nan 0.000 0.507 510 I N 0.837 121.560 120.570 0.255 0.000 3.102 510 I HA 0.340 4.509 4.170 -0.003 0.000 0.310 510 I C 0.728 177.129 176.117 0.473 0.000 1.246 510 I CA -1.354 60.172 61.300 0.376 0.000 0.979 510 I CB 2.397 40.677 38.000 0.467 0.000 1.267 510 I HN 0.457 nan 8.210 nan 0.000 0.451 511 G N 1.620 110.608 108.800 0.312 0.000 2.491 511 G HA2 0.066 4.024 3.960 -0.003 0.000 0.238 511 G HA3 0.066 4.024 3.960 -0.003 0.000 0.238 511 G C -0.179 174.639 174.900 -0.136 0.000 1.277 511 G CA -0.172 45.001 45.100 0.121 0.000 0.851 511 G HN 0.628 nan 8.290 nan 0.000 0.573 512 K N 3.712 123.682 120.400 -0.717 0.000 2.180 512 K HA 0.186 4.505 4.320 -0.003 0.000 0.250 512 K C -1.609 174.350 176.600 -1.068 0.000 1.135 512 K CA -1.490 53.910 56.287 -1.478 0.000 1.037 512 K CB 0.329 31.994 32.500 -1.392 0.000 1.624 512 K HN 0.352 nan 8.250 nan 0.000 0.382 513 P HA -0.134 nan 4.420 nan 0.000 0.271 513 P C -0.627 175.894 177.300 -1.298 0.000 1.212 513 P CA 0.140 62.483 63.100 -1.263 0.000 0.788 513 P CB 0.571 31.023 31.700 -2.080 0.000 0.865 514 D N 1.197 121.090 120.400 -0.845 0.000 2.339 514 D HA 0.127 4.765 4.640 -0.003 0.000 0.241 514 D C -0.350 175.606 176.300 -0.572 0.000 1.183 514 D CA -0.283 53.327 54.000 -0.650 0.000 0.859 514 D CB 0.070 40.682 40.800 -0.314 0.000 1.067 514 D HN 0.178 nan 8.370 nan 0.000 0.484 515 W N 3.385 124.566 121.300 -0.197 0.000 2.368 515 W HA 0.377 5.035 4.660 -0.003 0.000 0.316 515 W C 1.354 177.876 176.519 0.004 0.000 1.375 515 W CA -0.884 56.393 57.345 -0.113 0.000 1.261 515 W CB 0.186 29.490 29.460 -0.259 0.000 1.298 515 W HN 0.332 nan 8.180 nan 0.000 0.539 516 G N 2.276 111.181 108.800 0.175 0.000 2.572 516 G HA2 0.204 4.162 3.960 -0.003 0.000 0.144 516 G HA3 0.204 4.162 3.960 -0.003 0.000 0.144 516 G C 0.031 175.002 174.900 0.118 0.000 1.747 516 G CA 0.377 45.532 45.100 0.091 0.000 1.007 516 G HN 0.523 nan 8.290 nan 0.000 0.452 517 T N 0.050 114.589 114.554 -0.025 0.000 2.875 517 T HA 0.554 4.903 4.350 -0.003 0.000 0.284 517 T C -2.546 171.911 174.700 -0.406 0.000 0.995 517 T CA -1.607 60.416 62.100 -0.128 0.000 1.060 517 T CB 1.768 70.580 68.868 -0.093 0.000 0.967 517 T HN 0.384 nan 8.240 nan 0.000 0.476 518 P HA 0.021 nan 4.420 nan 0.000 0.259 518 P C 0.176 176.899 177.300 -0.962 0.000 1.163 518 P CA 0.132 62.463 63.100 -1.281 0.000 0.760 518 P CB 0.377 31.216 31.700 -1.434 0.000 0.762 519 S N 1.178 116.286 115.700 -0.988 0.000 2.556 519 S HA 0.064 4.533 4.470 -0.003 0.000 0.216 519 S C 0.600 174.662 174.600 -0.897 0.000 0.970 519 S CA 0.046 57.650 58.200 -0.994 0.000 0.912 519 S CB -0.077 62.200 63.200 -1.538 0.000 0.790 519 S HN 0.675 nan 8.310 nan 0.000 0.504 520 Q N 0.033 119.377 119.800 -0.760 0.000 2.507 520 Q HA 0.279 4.617 4.340 -0.003 0.000 0.242 520 Q C -2.127 173.612 176.000 -0.435 0.000 0.911 520 Q CA -0.435 55.165 55.803 -0.338 0.000 1.019 520 Q CB 0.793 29.552 28.738 0.035 0.000 1.523 520 Q HN 0.242 nan 8.270 nan 0.000 0.459 521 Y N 2.529 122.714 120.300 -0.191 0.000 2.488 521 Y HA 0.711 5.260 4.550 -0.002 0.000 0.325 521 Y C 0.230 175.994 175.900 -0.228 0.000 1.204 521 Y CA -0.752 57.221 58.100 -0.211 0.000 1.229 521 Y CB 1.394 39.738 38.460 -0.194 0.000 1.274 521 Y HN 0.460 nan 8.280 nan 0.000 0.493 522 I N 1.508 121.990 120.570 -0.148 0.000 2.548 522 I HA 0.234 4.403 4.170 -0.003 0.000 0.287 522 I C -1.366 174.526 176.117 -0.375 0.000 1.103 522 I CA -0.466 60.611 61.300 -0.372 0.000 1.049 522 I CB 1.929 39.478 38.000 -0.752 0.000 1.232 522 I HN 0.562 nan 8.210 nan 0.000 0.429 523 D N 5.804 126.050 120.400 -0.258 0.000 2.429 523 D HA 0.308 4.946 4.640 -0.003 0.000 0.255 523 D C -1.431 174.841 176.300 -0.046 0.000 1.257 523 D CA -0.232 53.688 54.000 -0.134 0.000 0.890 523 D CB 1.222 41.999 40.800 -0.039 0.000 1.267 523 D HN 0.502 nan 8.370 nan 0.000 0.521 524 D N 1.414 121.786 120.400 -0.047 0.000 2.481 524 D HA 0.427 5.065 4.640 -0.003 0.000 0.244 524 D C -0.583 175.862 176.300 0.241 0.000 1.057 524 D CA -0.407 53.657 54.000 0.106 0.000 0.848 524 D CB 1.851 42.732 40.800 0.135 0.000 1.388 524 D HN 0.001 nan 8.370 nan 0.000 0.475 525 K N 0.592 121.137 120.400 0.242 0.000 2.471 525 K HA 0.592 4.910 4.320 -0.003 0.000 0.252 525 K C -1.035 175.687 176.600 0.203 0.000 0.938 525 K CA -0.945 55.500 56.287 0.263 0.000 0.796 525 K CB 2.059 34.684 32.500 0.208 0.000 1.161 525 K HN 0.458 nan 8.250 nan 0.000 0.425 526 T N -0.411 114.252 114.554 0.181 0.000 2.823 526 T HA 0.399 4.747 4.350 -0.003 0.000 0.279 526 T C -0.177 174.538 174.700 0.026 0.000 0.998 526 T CA -0.992 61.152 62.100 0.074 0.000 0.994 526 T CB 1.484 70.346 68.868 -0.010 0.000 0.960 526 T HN 0.447 nan 8.240 nan 0.000 0.448 527 R N 2.925 123.413 120.500 -0.020 0.000 2.477 527 R HA 0.223 4.561 4.340 -0.003 0.000 0.285 527 R C -0.569 175.646 176.300 -0.141 0.000 1.415 527 R CA -0.336 55.773 56.100 0.016 0.000 1.446 527 R CB 0.900 31.330 30.300 0.217 0.000 1.110 527 R HN 0.907 nan 8.270 nan 0.000 0.590 528 Q N 3.999 123.631 119.800 -0.281 0.000 2.267 528 Q HA 0.353 4.691 4.340 -0.003 0.000 0.255 528 Q C -0.800 175.099 176.000 -0.167 0.000 0.923 528 Q CA -0.209 55.434 55.803 -0.266 0.000 0.925 528 Q CB 1.079 29.616 28.738 -0.334 0.000 1.195 528 Q HN 0.547 nan 8.270 nan 0.000 0.417 529 L N 2.283 123.465 121.223 -0.069 0.000 2.535 529 L HA 0.873 5.211 4.340 -0.003 0.000 0.259 529 L C -0.029 176.850 176.870 0.015 0.000 1.263 529 L CA -0.467 54.346 54.840 -0.045 0.000 1.282 529 L CB 1.963 44.016 42.059 -0.009 0.000 1.901 529 L HN 0.903 nan 8.230 nan 0.000 0.572 530 G N -0.091 108.722 108.800 0.023 0.000 2.402 530 G HA2 0.204 4.162 3.960 -0.003 0.000 0.666 530 G HA3 0.204 4.162 3.960 -0.003 0.000 0.666 530 G C -1.589 173.314 174.900 0.005 0.000 1.402 530 G CA -0.220 44.908 45.100 0.047 0.000 0.920 530 G HN 0.534 nan 8.290 nan 0.000 0.651 531 S N -0.373 115.320 115.700 -0.012 0.000 2.599 531 S HA 0.968 5.437 4.470 -0.003 0.000 0.287 531 S C -0.623 173.938 174.600 -0.066 0.000 1.105 531 S CA -0.172 57.936 58.200 -0.153 0.000 0.899 531 S CB 1.404 64.530 63.200 -0.123 0.000 1.100 531 S HN 1.809 nan 8.310 nan 0.000 0.482 535 A N 2.027 124.772 122.820 -0.124 0.000 2.343 535 A HA 0.854 5.173 4.320 -0.003 0.000 0.316 535 A C -0.174 177.135 177.584 -0.458 0.000 1.104 535 A CA -0.692 51.078 52.037 -0.445 0.000 0.768 535 A CB 1.234 19.688 19.000 -0.911 0.000 1.213 535 A HN 0.601 nan 8.150 nan 0.000 0.456 536 R N 3.140 123.379 120.500 -0.436 0.000 2.860 536 R HA 0.309 4.648 4.340 -0.003 0.000 0.282 536 R C -1.461 174.700 176.300 -0.232 0.000 1.408 536 R CA -0.186 55.654 56.100 -0.433 0.000 1.636 536 R CB -0.225 29.941 30.300 -0.224 0.000 1.187 536 R HN 0.604 nan 8.270 nan 0.000 0.611 537 F N 1.301 121.146 119.950 -0.174 0.000 2.380 537 F HA 0.242 4.768 4.527 -0.002 0.000 0.325 537 F C 1.011 176.792 175.800 -0.032 0.000 1.136 537 F CA -0.731 57.188 58.000 -0.134 0.000 1.171 537 F CB 0.724 39.552 39.000 -0.286 0.000 1.230 537 F HN 0.362 nan 8.300 nan 0.000 0.554 538 N N -1.159 117.766 118.700 0.375 0.000 2.549 538 N HA 0.435 5.174 4.740 -0.003 0.000 0.281 538 N C -0.580 175.030 175.510 0.167 0.000 1.084 538 N CA -0.612 52.553 53.050 0.191 0.000 0.862 538 N CB 1.688 40.260 38.487 0.141 0.000 1.333 538 N HN 0.205 nan 8.380 nan 0.000 0.523 539 V N 1.017 120.978 119.914 0.078 0.000 2.667 539 V HA -0.019 4.099 4.120 -0.003 0.000 0.252 539 V C 0.745 176.858 176.094 0.032 0.000 1.065 539 V CA 1.262 63.586 62.300 0.041 0.000 1.083 539 V CB -0.371 31.446 31.823 -0.009 0.000 0.692 539 V HN 0.785 nan 8.190 nan 0.000 0.468 540 T N -0.675 113.897 114.554 0.030 0.000 2.896 540 T HA 0.290 4.639 4.350 -0.003 0.000 0.297 540 T C -0.444 174.294 174.700 0.064 0.000 1.108 540 T CA -0.542 61.580 62.100 0.037 0.000 1.004 540 T CB 1.786 70.664 68.868 0.018 0.000 1.159 540 T HN 0.275 nan 8.240 nan 0.000 0.499 541 D N 1.184 121.623 120.400 0.065 0.000 2.488 541 D HA 0.168 4.806 4.640 -0.003 0.000 0.260 541 D C 0.093 176.450 176.300 0.096 0.000 1.273 541 D CA 0.480 54.518 54.000 0.063 0.000 0.912 541 D CB 0.057 40.883 40.800 0.044 0.000 0.982 541 D HN 0.453 nan 8.370 nan 0.000 0.492 542 D N -0.902 119.584 120.400 0.144 0.000 2.315 542 D HA 0.081 4.719 4.640 -0.003 0.000 0.272 542 D C 0.034 176.500 176.300 0.277 0.000 1.238 542 D CA -0.443 53.696 54.000 0.232 0.000 1.160 542 D CB 0.394 41.428 40.800 0.389 0.000 1.780 542 D HN 0.067 nan 8.370 nan 0.000 0.484 543 L N 2.045 123.385 121.223 0.196 0.000 2.265 543 L HA 0.479 4.818 4.340 -0.003 0.000 0.288 543 L C -1.138 175.759 176.870 0.046 0.000 1.058 543 L CA -0.284 54.603 54.840 0.079 0.000 0.809 543 L CB 0.414 42.358 42.059 -0.193 0.000 1.179 543 L HN -0.075 nan 8.230 nan 0.000 0.429 544 N N 4.981 123.707 118.700 0.043 0.000 2.272 544 N HA 0.503 5.241 4.740 -0.003 0.000 0.305 544 N C -1.331 174.114 175.510 -0.107 0.000 1.103 544 N CA -0.511 52.514 53.050 -0.042 0.000 0.791 544 N CB 2.513 40.935 38.487 -0.109 0.000 1.356 544 N HN 0.426 nan 8.380 nan 0.000 0.486 545 L N 0.913 122.046 121.223 -0.149 0.000 2.331 545 L HA 0.557 4.896 4.340 -0.003 0.000 0.275 545 L C -1.144 175.503 176.870 -0.373 0.000 1.022 545 L CA -0.386 54.382 54.840 -0.119 0.000 0.812 545 L CB 0.837 42.927 42.059 0.051 0.000 1.257 545 L HN 0.411 nan 8.230 nan 0.000 0.435 546 F N 4.929 124.843 119.950 -0.060 0.000 2.366 546 F HA 0.430 4.955 4.527 -0.002 0.000 0.357 546 F C -0.496 175.205 175.800 -0.166 0.000 1.107 546 F CA -0.374 57.541 58.000 -0.142 0.000 1.208 546 F CB 0.445 39.293 39.000 -0.254 0.000 1.464 546 F HN 0.103 nan 8.300 nan 0.000 0.501 547 L N 2.356 123.560 121.223 -0.032 0.000 2.289 547 L HA 0.908 5.246 4.340 -0.003 0.000 0.285 547 L C 0.471 177.363 176.870 0.037 0.000 1.049 547 L CA -0.490 54.356 54.840 0.009 0.000 0.804 547 L CB 1.375 43.448 42.059 0.023 0.000 1.195 547 L HN 0.633 nan 8.230 nan 0.000 0.428 548 G N 1.392 110.262 108.800 0.116 0.000 2.340 548 G HA2 0.524 4.482 3.960 -0.003 0.000 0.298 548 G HA3 0.524 4.482 3.960 -0.003 0.000 0.298 548 G C -1.375 173.600 174.900 0.125 0.000 1.498 548 G CA -0.013 45.171 45.100 0.140 0.000 0.847 548 G HN 0.882 nan 8.290 nan 0.000 0.594 549 G N -1.003 107.835 108.800 0.063 0.000 2.649 549 G HA2 0.759 4.717 3.960 -0.003 0.000 0.290 549 G HA3 0.759 4.717 3.960 -0.003 0.000 0.290 549 G C -1.536 173.284 174.900 -0.133 0.000 1.426 549 G CA -0.652 44.330 45.100 -0.197 0.000 0.794 549 G HN 0.723 nan 8.290 nan 0.000 0.483 550 R N 0.350 120.665 120.500 -0.309 0.000 2.502 550 R HA 0.576 4.914 4.340 -0.003 0.000 0.298 550 R C -1.136 175.070 176.300 -0.157 0.000 1.018 550 R CA -0.456 55.577 56.100 -0.110 0.000 0.899 550 R CB 1.994 32.230 30.300 -0.106 0.000 1.181 550 R HN 0.526 nan 8.270 nan 0.000 0.444 551 V N 4.445 124.370 119.914 0.019 0.000 3.403 551 V HA 0.711 4.829 4.120 -0.003 0.000 0.305 551 V C -0.612 175.520 176.094 0.063 0.000 1.060 551 V CA -0.135 62.211 62.300 0.075 0.000 1.053 551 V CB 1.842 33.766 31.823 0.168 0.000 1.198 551 V HN 0.602 nan 8.190 nan 0.000 0.447 552 V N 1.914 121.892 119.914 0.106 0.000 3.265 552 V HA 0.554 4.672 4.120 -0.003 0.000 0.275 552 V C -2.408 173.815 176.094 0.214 0.000 1.684 552 V CA -0.065 62.331 62.300 0.160 0.000 1.032 552 V CB 2.482 34.440 31.823 0.225 0.000 1.250 552 V HN 1.226 nan 8.190 nan 0.000 0.468 553 D N 2.040 122.562 120.400 0.203 0.000 2.857 553 D HA 0.571 5.210 4.640 -0.003 0.000 0.227 553 D C -1.631 174.799 176.300 0.216 0.000 1.192 553 D CA -0.402 53.720 54.000 0.203 0.000 0.857 553 D CB 1.866 42.749 40.800 0.138 0.000 1.645 553 D HN 0.612 nan 8.370 nan 0.000 0.482 554 Y N 1.021 121.369 120.300 0.081 0.000 2.409 554 Y HA 0.577 5.125 4.550 -0.003 0.000 0.343 554 Y C -0.947 174.983 175.900 0.050 0.000 0.973 554 Y CA -0.997 57.128 58.100 0.042 0.000 1.064 554 Y CB 1.895 40.335 38.460 -0.033 0.000 1.207 554 Y HN 0.594 nan 8.280 nan 0.000 0.452 555 R N 5.032 125.651 120.500 0.197 0.000 2.502 555 R HA 0.556 4.895 4.340 -0.003 0.000 0.298 555 R C -2.185 174.231 176.300 0.194 0.000 1.018 555 R CA -0.462 55.757 56.100 0.198 0.000 0.899 555 R CB 1.632 32.007 30.300 0.124 0.000 1.181 555 R HN 0.583 nan 8.270 nan 0.000 0.444 556 V N 5.238 125.313 119.914 0.268 0.000 2.611 556 V HA 0.161 4.280 4.120 -0.003 0.000 0.286 556 V C -0.262 175.945 176.094 0.189 0.000 1.118 556 V CA -0.258 62.197 62.300 0.258 0.000 1.334 556 V CB 0.822 32.860 31.823 0.358 0.000 1.555 556 V HN 0.838 nan 8.190 nan 0.000 0.594 557 T N 0.826 115.469 114.554 0.149 0.000 2.736 557 T HA 0.509 4.858 4.350 -0.003 0.000 0.275 557 T C 0.747 175.514 174.700 0.112 0.000 0.962 557 T CA 0.484 62.652 62.100 0.114 0.000 1.214 557 T CB 0.809 69.729 68.868 0.087 0.000 0.904 557 T HN 0.702 nan 8.240 nan 0.000 0.529 558 G N 1.468 110.329 108.800 0.103 0.000 3.310 558 G HA2 0.515 4.473 3.960 -0.003 0.000 0.174 558 G HA3 0.515 4.473 3.960 -0.003 0.000 0.174 558 G C 0.028 174.958 174.900 0.050 0.000 1.097 558 G CA -0.786 44.366 45.100 0.087 0.000 0.795 558 G HN 0.630 nan 8.290 nan 0.000 0.670 559 L N -0.211 121.030 121.223 0.031 0.000 2.693 559 L HA 0.512 4.851 4.340 -0.003 0.000 0.235 559 L C 0.167 177.044 176.870 0.012 0.000 1.127 559 L CA 0.013 54.855 54.840 0.004 0.000 0.914 559 L CB 0.097 42.138 42.059 -0.030 0.000 1.193 559 L HN 0.309 nan 8.230 nan 0.000 0.502 560 N N -0.948 117.777 118.700 0.043 0.000 2.381 560 N HA 0.393 5.131 4.740 -0.003 0.000 0.294 560 N C -2.571 172.986 175.510 0.079 0.000 1.216 560 N CA -1.734 51.347 53.050 0.052 0.000 0.803 560 N CB 1.535 40.060 38.487 0.062 0.000 1.372 560 N HN -0.280 nan 8.380 nan 0.000 0.500 561 P HA -0.128 nan 4.420 nan 0.000 0.090 561 P C -0.876 176.481 177.300 0.095 0.000 0.629 561 P CA 0.722 63.871 63.100 0.081 0.000 1.141 561 P CB -0.959 30.796 31.700 0.091 0.000 1.625 562 T N 3.418 118.023 114.554 0.085 0.000 2.720 562 T HA 0.017 4.366 4.350 -0.003 0.000 0.255 562 T C 0.801 175.558 174.700 0.095 0.000 1.021 562 T CA 0.795 62.951 62.100 0.093 0.000 1.145 562 T CB -0.519 68.395 68.868 0.077 0.000 1.036 562 T HN 0.307 nan 8.240 nan 0.000 0.479 563 I N 0.653 121.288 120.570 0.109 0.000 2.802 563 I HA 0.892 5.060 4.170 -0.003 0.000 0.298 563 I C -0.611 175.575 176.117 0.115 0.000 1.176 563 I CA -1.508 59.849 61.300 0.094 0.000 1.025 563 I CB 2.628 40.671 38.000 0.072 0.000 1.243 563 I HN 0.735 nan 8.210 nan 0.000 0.424 564 R N 2.542 123.101 120.500 0.098 0.000 2.692 564 R HA 0.642 4.980 4.340 -0.003 0.000 0.269 564 R C -1.828 174.531 176.300 0.099 0.000 1.030 564 R CA -0.755 55.425 56.100 0.133 0.000 0.882 564 R CB 2.334 32.719 30.300 0.141 0.000 1.250 564 R HN 0.661 nan 8.270 nan 0.000 0.465 565 E N 0.553 120.830 120.200 0.128 0.000 2.367 565 E HA 0.541 4.889 4.350 -0.003 0.000 0.273 565 E C -1.732 174.972 176.600 0.174 0.000 0.903 565 E CA -0.544 55.930 56.400 0.124 0.000 0.764 565 E CB 2.591 32.341 29.700 0.083 0.000 1.252 565 E HN 0.599 nan 8.360 nan 0.000 0.446 566 S N -0.453 115.346 115.700 0.165 0.000 2.570 566 S HA 0.557 5.025 4.470 -0.003 0.000 0.270 566 S C 0.197 174.887 174.600 0.150 0.000 1.149 566 S CA 0.393 58.689 58.200 0.160 0.000 0.837 566 S CB 1.204 64.478 63.200 0.123 0.000 1.124 566 S HN 0.794 nan 8.310 nan 0.000 0.465 567 G N 2.056 110.940 108.800 0.140 0.000 2.166 567 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.260 567 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.260 567 G C 0.031 175.014 174.900 0.139 0.000 0.986 567 G CA 0.751 45.926 45.100 0.124 0.000 0.683 567 G HN 0.743 nan 8.290 nan 0.000 0.527 568 R N -0.205 120.391 120.500 0.160 0.000 2.490 568 R HA 0.590 4.928 4.340 -0.003 0.000 0.280 568 R C -0.543 175.795 176.300 0.064 0.000 1.077 568 R CA -2.084 54.085 56.100 0.115 0.000 1.065 568 R CB -0.099 30.297 30.300 0.159 0.000 1.003 568 R HN 0.192 nan 8.270 nan 0.000 0.470 569 F N 5.588 125.472 119.950 -0.111 0.000 2.404 569 F HA 0.475 5.000 4.527 -0.003 0.000 0.354 569 F C -0.400 175.278 175.800 -0.202 0.000 1.122 569 F CA -1.007 56.922 58.000 -0.117 0.000 1.080 569 F CB 0.749 39.718 39.000 -0.052 0.000 1.131 569 F HN 0.368 nan 8.300 nan 0.000 0.471 570 I N 8.871 128.968 120.570 -0.789 0.000 2.330 570 I HA 0.346 4.514 4.170 -0.003 0.000 0.289 570 I C -2.506 173.002 176.117 -1.015 0.000 1.001 570 I CA -1.861 58.999 61.300 -0.733 0.000 1.193 570 I CB 1.623 39.290 38.000 -0.554 0.000 1.345 570 I HN 0.380 nan 8.210 nan 0.000 0.461 571 P HA 0.275 nan 4.420 nan 0.000 0.290 571 P C -1.717 175.396 177.300 -0.312 0.000 1.283 571 P CA -0.617 62.131 63.100 -0.587 0.000 0.869 571 P CB 2.019 33.578 31.700 -0.235 0.000 1.100 572 Y N 2.093 122.224 120.300 -0.281 0.000 2.327 572 Y HA 0.480 5.029 4.550 -0.002 0.000 0.325 572 Y C -1.598 174.275 175.900 -0.045 0.000 0.999 572 Y CA -0.817 57.166 58.100 -0.195 0.000 1.195 572 Y CB 1.106 39.460 38.460 -0.176 0.000 1.132 572 Y HN 0.068 nan 8.280 nan 0.000 0.455 573 V N 5.375 125.062 119.914 -0.378 0.000 2.612 573 V HA 0.929 5.047 4.120 -0.003 0.000 0.301 573 V C -0.130 175.838 176.094 -0.211 0.000 1.059 573 V CA -0.210 61.960 62.300 -0.216 0.000 0.886 573 V CB 1.472 33.318 31.823 0.039 0.000 1.007 573 V HN 0.957 nan 8.190 nan 0.000 0.426 574 G N 2.627 111.348 108.800 -0.132 0.000 2.608 574 G HA2 0.962 4.921 3.960 -0.003 0.000 0.291 574 G HA3 0.962 4.921 3.960 -0.003 0.000 0.291 574 G C -1.503 173.560 174.900 0.271 0.000 1.425 574 G CA -0.076 45.044 45.100 0.034 0.000 0.787 574 G HN 1.353 nan 8.290 nan 0.000 0.484 575 A N -1.151 121.848 122.820 0.299 0.000 2.577 575 A HA 0.789 5.108 4.320 -0.003 0.000 0.297 575 A C -1.631 176.137 177.584 0.307 0.000 1.060 575 A CA -0.295 51.910 52.037 0.280 0.000 0.697 575 A CB 1.726 20.808 19.000 0.137 0.000 1.281 575 A HN 2.074 nan 8.150 nan 0.000 0.402 576 V N 2.457 122.550 119.914 0.298 0.000 2.555 576 V HA 0.788 4.906 4.120 -0.003 0.000 0.302 576 V C -1.853 174.423 176.094 0.303 0.000 1.038 576 V CA -0.569 61.916 62.300 0.308 0.000 0.887 576 V CB 1.738 33.737 31.823 0.293 0.000 0.991 576 V HN 1.095 nan 8.190 nan 0.000 0.434 577 Y N 4.168 124.546 120.300 0.130 0.000 2.350 577 Y HA 0.591 5.140 4.550 -0.003 0.000 0.338 577 Y C -0.508 175.444 175.900 0.086 0.000 0.961 577 Y CA -1.960 56.194 58.100 0.091 0.000 1.100 577 Y CB 1.708 40.215 38.460 0.079 0.000 1.179 577 Y HN 0.741 nan 8.280 nan 0.000 0.454 578 D N 7.000 127.464 120.400 0.107 0.000 2.374 578 D HA 0.222 4.861 4.640 -0.003 0.000 0.240 578 D C 0.915 177.007 176.300 -0.346 0.000 1.229 578 D CA 0.230 54.179 54.000 -0.084 0.000 0.895 578 D CB 0.726 41.534 40.800 0.013 0.000 1.046 578 D HN 0.523 nan 8.370 nan 0.000 0.498 579 L N 1.210 122.247 121.223 -0.309 0.000 1.922 579 L HA 0.035 4.374 4.340 -0.003 0.000 0.224 579 L C 1.500 178.274 176.870 -0.161 0.000 1.109 579 L CA 0.181 54.842 54.840 -0.299 0.000 1.405 579 L CB -0.391 41.578 42.059 -0.150 0.000 1.179 579 L HN 0.410 nan 8.230 nan 0.000 0.700 580 N N 0.342 118.990 118.700 -0.086 0.000 2.294 580 N HA -0.096 4.643 4.740 -0.003 0.000 0.248 580 N C 0.376 175.817 175.510 -0.116 0.000 1.300 580 N CA -0.017 52.984 53.050 -0.082 0.000 0.925 580 N CB 0.704 39.154 38.487 -0.062 0.000 1.188 580 N HN 0.256 nan 8.380 nan 0.000 0.512 581 D N -0.216 120.111 120.400 -0.122 0.000 2.310 581 D HA -0.061 4.578 4.640 -0.003 0.000 0.212 581 D C 0.835 177.010 176.300 -0.208 0.000 0.965 581 D CA 1.092 55.016 54.000 -0.128 0.000 0.879 581 D CB 0.396 41.134 40.800 -0.103 0.000 0.921 581 D HN 0.496 nan 8.370 nan 0.000 0.510 582 T N -0.246 114.116 114.554 -0.320 0.000 3.440 582 T HA 0.012 4.361 4.350 -0.003 0.000 0.209 582 T C 0.559 174.955 174.700 -0.506 0.000 0.906 582 T CA -0.027 61.724 62.100 -0.581 0.000 1.757 582 T CB -0.435 67.851 68.868 -0.970 0.000 1.568 582 T HN -0.118 nan 8.240 nan 0.000 0.454 583 Y N 1.719 121.919 120.300 -0.167 0.000 2.394 583 Y HA 0.441 4.989 4.550 -0.003 0.000 0.351 583 Y C 0.902 176.758 175.900 -0.073 0.000 1.272 583 Y CA -0.343 57.697 58.100 -0.099 0.000 1.508 583 Y CB 0.060 38.487 38.460 -0.055 0.000 1.369 583 Y HN 0.175 nan 8.280 nan 0.000 0.639 584 S N -1.038 114.758 115.700 0.161 0.000 2.595 584 S HA 0.629 5.097 4.470 -0.003 0.000 0.270 584 S C -1.458 173.244 174.600 0.170 0.000 1.145 584 S CA -0.890 57.370 58.200 0.101 0.000 0.825 584 S CB 1.417 64.660 63.200 0.072 0.000 1.107 584 S HN 0.615 nan 8.310 nan 0.000 0.461 585 V N 0.833 120.862 119.914 0.192 0.000 2.914 585 V HA 1.001 5.120 4.120 -0.003 0.000 0.314 585 V C -1.344 174.969 176.094 0.365 0.000 1.084 585 V CA -0.771 61.691 62.300 0.270 0.000 0.963 585 V CB 1.234 33.167 31.823 0.184 0.000 1.025 585 V HN 1.034 nan 8.190 nan 0.000 0.432 586 Y N 1.153 121.533 120.300 0.133 0.000 2.615 586 Y HA 1.012 5.560 4.550 -0.003 0.000 0.341 586 Y C -0.563 175.408 175.900 0.119 0.000 1.089 586 Y CA -1.201 56.979 58.100 0.134 0.000 1.049 586 Y CB 1.404 39.937 38.460 0.121 0.000 1.296 586 Y HN 1.273 nan 8.280 nan 0.000 0.470 587 A N 1.351 124.172 122.820 0.002 0.000 2.587 587 A HA 0.916 5.235 4.320 -0.003 0.000 0.293 587 A C -1.067 176.542 177.584 0.041 0.000 1.087 587 A CA -0.163 51.811 52.037 -0.105 0.000 0.692 587 A CB 1.373 20.362 19.000 -0.018 0.000 1.291 587 A HN 1.898 nan 8.150 nan 0.000 0.407 588 S N -0.177 115.554 115.700 0.051 0.000 2.552 588 S HA 0.573 5.041 4.470 -0.003 0.000 0.272 588 S C -1.772 172.928 174.600 0.167 0.000 1.150 588 S CA -0.440 57.813 58.200 0.088 0.000 0.849 588 S CB 1.457 64.717 63.200 0.100 0.000 1.113 588 S HN 1.817 nan 8.310 nan 0.000 0.458 589 Y N 3.061 123.338 120.300 -0.038 0.000 2.748 589 Y HA 0.475 5.024 4.550 -0.003 0.000 0.359 589 Y C 0.005 175.857 175.900 -0.080 0.000 1.030 589 Y CA -0.877 57.183 58.100 -0.067 0.000 1.169 589 Y CB 0.245 38.708 38.460 0.006 0.000 1.127 589 Y HN 0.966 nan 8.280 nan 0.000 0.644 590 T N 0.533 115.042 114.554 -0.075 0.000 2.904 590 T HA 0.500 4.849 4.350 -0.003 0.000 0.290 590 T C -0.488 174.031 174.700 -0.302 0.000 1.018 590 T CA -0.444 61.573 62.100 -0.138 0.000 1.075 590 T CB 2.395 71.252 68.868 -0.018 0.000 0.986 590 T HN 0.554 nan 8.240 nan 0.000 0.523 591 D N -0.273 119.935 120.400 -0.320 0.000 2.566 591 D HA 0.768 5.406 4.640 -0.003 0.000 0.254 591 D C -1.167 175.001 176.300 -0.220 0.000 1.090 591 D CA -0.838 52.980 54.000 -0.304 0.000 1.034 591 D CB 1.815 42.356 40.800 -0.432 0.000 1.434 591 D HN 0.834 nan 8.370 nan 0.000 0.509 592 I N 1.099 121.568 120.570 -0.168 0.000 2.614 592 I HA 0.374 4.543 4.170 -0.003 0.000 0.300 592 I C -1.943 174.212 176.117 0.063 0.000 1.825 592 I CA -0.713 60.536 61.300 -0.085 0.000 0.951 592 I CB 0.934 38.898 38.000 -0.060 0.000 1.487 592 I HN 0.454 nan 8.210 nan 0.000 0.581 596 Q N 0.848 120.484 119.800 -0.272 0.000 2.471 596 Q HA 0.252 4.590 4.340 -0.003 0.000 0.223 596 Q C -0.128 175.774 176.000 -0.162 0.000 1.045 596 Q CA 0.079 55.782 55.803 -0.167 0.000 0.956 596 Q CB 0.600 29.311 28.738 -0.045 0.000 1.249 596 Q HN 0.358 nan 8.270 nan 0.000 0.549 597 D N -0.673 119.582 120.400 -0.241 0.000 2.358 597 D HA 0.049 4.688 4.640 -0.003 0.000 0.244 597 D C 0.430 176.669 176.300 -0.102 0.000 1.163 597 D CA 0.157 53.842 54.000 -0.526 0.000 0.945 597 D CB 0.871 40.702 40.800 -1.616 0.000 1.152 597 D HN 0.383 nan 8.370 nan 0.000 0.451 598 S N -0.335 115.594 115.700 0.382 0.000 2.481 598 S HA -0.080 4.388 4.470 -0.003 0.000 0.231 598 S C 1.612 176.553 174.600 0.567 0.000 0.996 598 S CA 0.213 58.718 58.200 0.507 0.000 0.942 598 S CB -0.157 63.323 63.200 0.466 0.000 0.768 598 S HN 0.536 nan 8.310 nan 0.000 0.520 599 W N 0.618 121.833 121.300 -0.141 0.000 2.335 599 W HA -0.129 4.530 4.660 -0.002 0.000 0.311 599 W C -0.012 176.510 176.519 0.005 0.000 1.213 599 W CA -0.231 57.030 57.345 -0.141 0.000 1.274 599 W CB -0.637 28.571 29.460 -0.420 0.000 1.148 599 W HN 0.251 nan 8.180 nan 0.000 0.498 600 Y N 1.862 122.353 120.300 0.319 0.000 2.537 600 Y HA 0.232 4.781 4.550 -0.002 0.000 0.339 600 Y C 0.707 176.730 175.900 0.206 0.000 1.066 600 Y CA -0.064 58.150 58.100 0.190 0.000 1.357 600 Y CB -0.149 38.243 38.460 -0.113 0.000 1.175 600 Y HN -0.213 nan 8.280 nan 0.000 0.525 601 R N 2.258 123.002 120.500 0.407 0.000 2.774 601 R HA 0.309 4.647 4.340 -0.003 0.000 0.272 601 R C -0.914 175.469 176.300 0.138 0.000 1.000 601 R CA -0.930 55.302 56.100 0.219 0.000 0.906 601 R CB 2.088 32.499 30.300 0.185 0.000 1.227 601 R HN 0.755 nan 8.270 nan 0.000 0.468 602 D N -0.974 119.456 120.400 0.050 0.000 2.494 602 D HA 0.082 4.721 4.640 -0.003 0.000 0.259 602 D C 0.846 177.058 176.300 -0.147 0.000 1.109 602 D CA -0.222 53.751 54.000 -0.044 0.000 1.040 602 D CB 0.722 41.499 40.800 -0.039 0.000 1.175 602 D HN 0.398 nan 8.370 nan 0.000 0.584 603 S N -0.045 115.471 115.700 -0.307 0.000 2.434 603 S HA -0.333 4.135 4.470 -0.003 0.000 0.250 603 S C 1.844 176.288 174.600 -0.260 0.000 1.102 603 S CA 2.273 60.154 58.200 -0.531 0.000 1.104 603 S CB -0.835 62.130 63.200 -0.392 0.000 0.957 603 S HN 0.534 nan 8.310 nan 0.000 0.456 604 S N 1.780 117.414 115.700 -0.109 0.000 2.294 604 S HA 0.151 4.619 4.470 -0.003 0.000 0.203 604 S C 0.936 175.548 174.600 0.021 0.000 1.022 604 S CA 0.972 59.159 58.200 -0.023 0.000 0.955 604 S CB -0.332 62.862 63.200 -0.009 0.000 0.943 604 S HN 0.808 nan 8.310 nan 0.000 0.472 605 N N -0.680 118.037 118.700 0.029 0.000 3.664 605 N HA 0.084 4.823 4.740 -0.003 0.000 0.129 605 N C -1.900 173.648 175.510 0.064 0.000 0.945 605 N CA -0.039 53.047 53.050 0.060 0.000 3.053 605 N CB 0.086 38.613 38.487 0.066 0.000 1.250 605 N HN -0.003 nan 8.380 nan 0.000 0.800 606 K N 1.252 121.685 120.400 0.054 0.000 2.244 606 K HA 0.447 4.765 4.320 -0.003 0.000 0.260 606 K C -0.408 176.238 176.600 0.077 0.000 0.951 606 K CA -0.793 55.529 56.287 0.059 0.000 0.826 606 K CB 1.177 33.701 32.500 0.039 0.000 1.108 606 K HN 0.352 nan 8.250 nan 0.000 0.433 607 L N 2.078 123.355 121.223 0.090 0.000 2.623 607 L HA 0.249 4.588 4.340 -0.003 0.000 0.281 607 L C 0.175 177.087 176.870 0.070 0.000 1.150 607 L CA -0.422 54.484 54.840 0.110 0.000 0.965 607 L CB -0.727 41.397 42.059 0.108 0.000 1.303 607 L HN 0.353 nan 8.230 nan 0.000 0.467 608 L N 2.825 124.089 121.223 0.068 0.000 2.811 608 L HA -0.180 4.159 4.340 -0.003 0.000 0.304 608 L C 1.034 177.902 176.870 -0.002 0.000 1.227 608 L CA 0.418 55.270 54.840 0.021 0.000 0.880 608 L CB -0.343 41.711 42.059 -0.008 0.000 1.169 608 L HN 0.667 nan 8.230 nan 0.000 0.498 609 E N 5.377 125.576 120.200 -0.002 0.000 2.516 609 E HA -0.068 4.280 4.350 -0.003 0.000 0.270 609 E C -2.055 174.522 176.600 -0.040 0.000 1.130 609 E CA -0.751 55.645 56.400 -0.006 0.000 1.023 609 E CB -0.369 29.340 29.700 0.015 0.000 1.004 609 E HN 0.398 nan 8.360 nan 0.000 0.463 610 P HA -0.148 nan 4.420 nan 0.000 0.264 610 P C -0.477 176.776 177.300 -0.079 0.000 1.183 610 P CA 0.234 63.259 63.100 -0.125 0.000 0.763 610 P CB 0.497 32.073 31.700 -0.207 0.000 0.807 611 D N 2.567 122.888 120.400 -0.130 0.000 2.349 611 D HA 0.025 4.664 4.640 -0.003 0.000 0.266 611 D C -0.094 176.170 176.300 -0.060 0.000 1.293 611 D CA 0.588 54.517 54.000 -0.119 0.000 0.926 611 D CB 0.218 40.904 40.800 -0.189 0.000 1.090 611 D HN 0.358 nan 8.370 nan 0.000 0.502 612 E N 1.701 121.902 120.200 0.001 0.000 2.299 612 E HA 0.767 5.115 4.350 -0.003 0.000 0.260 612 E C -0.651 175.965 176.600 0.026 0.000 0.944 612 E CA -1.086 55.350 56.400 0.060 0.000 0.815 612 E CB 1.686 31.460 29.700 0.123 0.000 1.252 612 E HN 0.481 nan 8.360 nan 0.000 0.418 613 G N 0.909 109.727 108.800 0.030 0.000 2.579 613 G HA2 0.422 4.381 3.960 -0.003 0.000 0.292 613 G HA3 0.422 4.381 3.960 -0.003 0.000 0.292 613 G C -1.928 172.986 174.900 0.023 0.000 1.484 613 G CA -0.671 44.460 45.100 0.050 0.000 0.813 613 G HN 0.374 nan 8.290 nan 0.000 0.515 614 Q N -0.166 119.654 119.800 0.032 0.000 2.331 614 Q HA 0.503 4.841 4.340 -0.003 0.000 0.272 614 Q C -0.734 175.154 176.000 -0.188 0.000 1.062 614 Q CA -0.921 54.839 55.803 -0.073 0.000 0.806 614 Q CB 2.498 31.262 28.738 0.043 0.000 1.312 614 Q HN 0.520 nan 8.270 nan 0.000 0.431 615 N N 1.210 119.815 118.700 -0.159 0.000 2.457 615 N HA 0.250 4.988 4.740 -0.003 0.000 0.250 615 N C -1.757 173.687 175.510 -0.109 0.000 0.982 615 N CA -0.240 52.760 53.050 -0.084 0.000 0.941 615 N CB 0.458 38.949 38.487 0.006 0.000 1.120 615 N HN 0.426 nan 8.380 nan 0.000 0.505 616 Y N 1.641 121.974 120.300 0.055 0.000 2.425 616 Y HA 0.317 4.865 4.550 -0.002 0.000 0.347 616 Y C 0.568 176.501 175.900 0.056 0.000 0.976 616 Y CA -0.445 57.668 58.100 0.022 0.000 1.190 616 Y CB 0.651 39.046 38.460 -0.109 0.000 1.136 616 Y HN 0.476 nan 8.280 nan 0.000 0.517 617 E N 3.436 123.745 120.200 0.182 0.000 2.288 617 E HA 0.736 5.084 4.350 -0.003 0.000 0.268 617 E C -1.665 174.887 176.600 -0.079 0.000 0.885 617 E CA -0.831 55.630 56.400 0.102 0.000 0.767 617 E CB 2.000 31.781 29.700 0.134 0.000 1.220 617 E HN 0.652 nan 8.360 nan 0.000 0.427 618 I N 2.733 123.210 120.570 -0.155 0.000 2.667 618 I HA 0.604 4.772 4.170 -0.003 0.000 0.288 618 I C -0.926 175.056 176.117 -0.225 0.000 1.267 618 I CA -0.185 60.935 61.300 -0.300 0.000 1.055 618 I CB 1.629 39.554 38.000 -0.125 0.000 1.294 618 I HN 0.661 nan 8.210 nan 0.000 0.429 619 G N 6.421 114.920 108.800 -0.502 0.000 2.608 619 G HA2 0.595 4.554 3.960 -0.003 0.000 0.291 619 G HA3 0.595 4.554 3.960 -0.003 0.000 0.291 619 G C -2.286 172.802 174.900 0.312 0.000 1.425 619 G CA -0.570 44.565 45.100 0.059 0.000 0.787 619 G HN 0.599 nan 8.290 nan 0.000 0.484 620 I N -0.142 120.628 120.570 0.334 0.000 2.545 620 I HA 0.631 4.799 4.170 -0.003 0.000 0.292 620 I C -0.579 175.687 176.117 0.249 0.000 1.040 620 I CA -0.970 60.497 61.300 0.279 0.000 1.068 620 I CB 1.791 39.875 38.000 0.139 0.000 1.251 620 I HN 0.456 nan 8.210 nan 0.000 0.424 621 K N 4.919 125.449 120.400 0.216 0.000 2.280 621 K HA 0.869 5.187 4.320 -0.003 0.000 0.234 621 K C -0.724 175.999 176.600 0.204 0.000 1.028 621 K CA -1.158 55.223 56.287 0.156 0.000 0.882 621 K CB 2.043 34.569 32.500 0.043 0.000 1.194 621 K HN 0.764 nan 8.250 nan 0.000 0.458 622 G N 1.327 110.231 108.800 0.173 0.000 2.635 622 G HA2 0.252 4.211 3.960 -0.003 0.000 0.295 622 G HA3 0.252 4.211 3.960 -0.003 0.000 0.295 622 G C -1.550 173.324 174.900 -0.044 0.000 1.359 622 G CA -0.668 44.470 45.100 0.063 0.000 1.232 622 G HN 0.617 nan 8.290 nan 0.000 0.597 623 E N 0.770 120.814 120.200 -0.261 0.000 2.221 623 E HA 0.766 5.114 4.350 -0.003 0.000 0.268 623 E C -1.612 174.768 176.600 -0.367 0.000 0.933 623 E CA -1.137 55.191 56.400 -0.120 0.000 0.809 623 E CB 2.236 31.911 29.700 -0.040 0.000 1.190 623 E HN 0.403 nan 8.360 nan 0.000 0.406 624 Y N 1.052 121.327 120.300 -0.041 0.000 2.361 624 Y HA 0.374 4.923 4.550 -0.003 0.000 0.328 624 Y C -0.663 175.225 175.900 -0.020 0.000 1.044 624 Y CA -1.652 56.421 58.100 -0.045 0.000 1.085 624 Y CB 1.558 39.994 38.460 -0.040 0.000 1.194 624 Y HN 0.564 nan 8.280 nan 0.000 0.438 625 L N 3.769 125.059 121.223 0.112 0.000 2.878 625 L HA -0.249 4.089 4.340 -0.003 0.000 0.717 625 L C 0.500 177.400 176.870 0.051 0.000 1.168 625 L CA 0.682 55.566 54.840 0.074 0.000 1.349 625 L CB -1.055 41.054 42.059 0.083 0.000 2.015 625 L HN 0.916 nan 8.230 nan 0.000 0.935 626 D N 0.958 121.375 120.400 0.028 0.000 2.673 626 D HA -0.253 4.385 4.640 -0.003 0.000 0.182 626 D C 1.114 177.429 176.300 0.026 0.000 1.212 626 D CA 3.141 57.154 54.000 0.021 0.000 1.088 626 D CB -0.504 40.310 40.800 0.024 0.000 1.101 626 D HN 1.591 nan 8.370 nan 0.000 0.409 627 G N -1.903 106.922 108.800 0.042 0.000 2.332 627 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.216 627 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.216 627 G C 0.617 175.552 174.900 0.059 0.000 1.041 627 G CA 0.445 45.574 45.100 0.047 0.000 0.836 627 G HN 0.350 nan 8.290 nan 0.000 0.530 628 R N -1.021 119.519 120.500 0.068 0.000 2.127 628 R HA 0.402 4.741 4.340 -0.003 0.000 0.217 628 R C 0.853 177.193 176.300 0.067 0.000 1.074 628 R CA 0.818 56.956 56.100 0.062 0.000 0.991 628 R CB 0.103 30.437 30.300 0.057 0.000 0.895 628 R HN 0.391 nan 8.270 nan 0.000 0.450 629 L N -0.102 121.179 121.223 0.097 0.000 2.362 629 L HA 0.447 4.786 4.340 -0.003 0.000 0.271 629 L C -1.534 175.446 176.870 0.183 0.000 1.002 629 L CA -0.631 54.263 54.840 0.090 0.000 0.818 629 L CB 1.918 43.977 42.059 0.001 0.000 1.298 629 L HN 0.032 nan 8.230 nan 0.000 0.420 630 N N 1.457 120.244 118.700 0.144 0.000 2.478 630 N HA 0.653 5.392 4.740 -0.003 0.000 0.291 630 N C -1.382 174.218 175.510 0.150 0.000 1.090 630 N CA -0.349 52.799 53.050 0.164 0.000 0.911 630 N CB 1.593 40.136 38.487 0.094 0.000 1.546 630 N HN 0.798 nan 8.380 nan 0.000 0.500 631 T N -0.510 114.175 114.554 0.218 0.000 2.942 631 T HA 0.843 5.192 4.350 -0.003 0.000 0.289 631 T C -0.488 174.307 174.700 0.158 0.000 1.044 631 T CA -0.725 61.487 62.100 0.187 0.000 1.023 631 T CB 1.675 70.700 68.868 0.263 0.000 1.123 631 T HN 0.473 nan 8.240 nan 0.000 0.512 632 S N 0.705 116.482 115.700 0.129 0.000 2.669 632 S HA 0.502 4.971 4.470 -0.003 0.000 0.304 632 S C -1.487 173.183 174.600 0.118 0.000 1.021 632 S CA -1.126 57.150 58.200 0.126 0.000 0.854 632 S CB 0.400 63.656 63.200 0.092 0.000 1.048 632 S HN 1.812 nan 8.310 nan 0.000 0.452 633 L N 1.477 122.780 121.223 0.132 0.000 2.464 633 L HA 1.058 5.397 4.340 -0.003 0.000 0.266 633 L C -0.753 176.198 176.870 0.134 0.000 0.965 633 L CA -0.541 54.356 54.840 0.094 0.000 0.833 633 L CB 1.318 43.384 42.059 0.012 0.000 1.296 633 L HN 1.359 nan 8.230 nan 0.000 0.405 634 A N 2.663 125.553 122.820 0.117 0.000 2.564 634 A HA 0.840 5.159 4.320 -0.003 0.000 0.288 634 A C -2.120 175.453 177.584 -0.019 0.000 1.164 634 A CA -0.551 51.581 52.037 0.159 0.000 0.712 634 A CB 1.399 20.590 19.000 0.319 0.000 1.303 634 A HN 0.679 nan 8.150 nan 0.000 0.418 635 Y N 0.313 120.661 120.300 0.080 0.000 2.328 635 Y HA 0.573 5.122 4.550 -0.003 0.000 0.336 635 Y C -0.432 175.492 175.900 0.039 0.000 0.960 635 Y CA -0.554 57.549 58.100 0.005 0.000 1.134 635 Y CB 1.456 39.893 38.460 -0.039 0.000 1.166 635 Y HN 0.598 nan 8.280 nan 0.000 0.464 636 F N 0.023 120.067 119.950 0.157 0.000 2.532 636 F HA 0.842 5.368 4.527 -0.002 0.000 0.321 636 F C -0.852 175.000 175.800 0.086 0.000 1.089 636 F CA -1.488 56.573 58.000 0.101 0.000 0.926 636 F CB 1.815 40.851 39.000 0.059 0.000 1.168 636 F HN 0.409 nan 8.300 nan 0.000 0.459 637 E N 3.798 124.128 120.200 0.217 0.000 2.278 637 E HA 0.590 4.939 4.350 -0.003 0.000 0.272 637 E C -1.647 175.017 176.600 0.107 0.000 0.890 637 E CA -0.618 55.847 56.400 0.108 0.000 0.770 637 E CB 1.959 31.679 29.700 0.033 0.000 1.212 637 E HN 0.775 nan 8.360 nan 0.000 0.415 638 I N 2.958 123.604 120.570 0.127 0.000 2.493 638 I HA 0.386 4.554 4.170 -0.003 0.000 0.298 638 I C -0.455 175.791 176.117 0.215 0.000 0.998 638 I CA -0.787 60.589 61.300 0.127 0.000 1.137 638 I CB 1.677 39.818 38.000 0.235 0.000 1.310 638 I HN 0.501 nan 8.210 nan 0.000 0.445 639 H N 3.956 123.162 119.070 0.227 0.000 2.646 639 H HA 0.329 4.884 4.556 -0.003 0.000 0.328 639 H C -0.964 174.476 175.328 0.186 0.000 0.998 639 H CA -0.665 55.510 56.048 0.212 0.000 1.225 639 H CB 1.968 31.888 29.762 0.264 0.000 1.457 639 H HN 0.539 nan 8.280 nan 0.000 0.505 640 E N 2.822 123.209 120.200 0.311 0.000 2.191 640 E HA 0.184 4.533 4.350 -0.003 0.000 0.278 640 E C -0.847 175.832 176.600 0.131 0.000 0.972 640 E CA -0.653 55.878 56.400 0.218 0.000 0.804 640 E CB 1.332 31.201 29.700 0.282 0.000 1.110 640 E HN 0.598 nan 8.360 nan 0.000 0.394 641 E N 2.284 122.534 120.200 0.084 0.000 2.212 641 E HA 0.245 4.594 4.350 -0.003 0.000 0.268 641 E C -0.925 175.683 176.600 0.014 0.000 0.902 641 E CA -0.714 55.719 56.400 0.054 0.000 0.779 641 E CB 1.132 30.872 29.700 0.066 0.000 1.172 641 E HN 0.432 nan 8.360 nan 0.000 0.409 642 N N 2.175 120.876 118.700 0.002 0.000 2.705 642 N HA -0.254 4.485 4.740 -0.003 0.000 0.255 642 N C -0.630 174.838 175.510 -0.071 0.000 1.008 642 N CA 0.678 53.710 53.050 -0.030 0.000 0.742 642 N CB -0.932 37.538 38.487 -0.030 0.000 0.906 642 N HN 0.511 nan 8.380 nan 0.000 0.541 643 R N 0.559 121.027 120.500 -0.054 0.000 2.491 643 R HA 0.357 4.695 4.340 -0.003 0.000 0.283 643 R C 0.261 176.471 176.300 -0.150 0.000 1.072 643 R CA -0.022 56.026 56.100 -0.086 0.000 1.048 643 R CB 0.464 30.759 30.300 -0.009 0.000 0.983 643 R HN 0.284 nan 8.270 nan 0.000 0.450 644 A N 4.396 127.043 122.820 -0.287 0.000 2.410 644 A HA 0.116 4.434 4.320 -0.003 0.000 0.292 644 A C -0.371 177.053 177.584 -0.267 0.000 1.232 644 A CA -0.266 51.508 52.037 -0.439 0.000 0.893 644 A CB 0.280 18.644 19.000 -1.061 0.000 1.131 644 A HN 0.752 nan 8.150 nan 0.000 0.530 645 E N 2.783 122.930 120.200 -0.088 0.000 2.183 645 E HA 0.358 4.707 4.350 -0.003 0.000 0.271 645 E C -0.037 176.670 176.600 0.178 0.000 0.919 645 E CA -0.627 55.799 56.400 0.042 0.000 0.781 645 E CB 0.805 30.529 29.700 0.040 0.000 1.140 645 E HN 0.700 nan 8.360 nan 0.000 0.402 646 E N 3.859 124.233 120.200 0.290 0.000 2.415 646 E HA -0.021 4.327 4.350 -0.003 0.000 0.260 646 E C -0.297 176.331 176.600 0.046 0.000 1.016 646 E CA -0.389 56.165 56.400 0.257 0.000 0.924 646 E CB 0.532 30.414 29.700 0.303 0.000 0.961 646 E HN 0.465 nan 8.360 nan 0.000 0.459 647 D N 2.822 123.161 120.400 -0.101 0.000 2.449 647 D HA -0.005 4.634 4.640 -0.003 0.000 0.236 647 D C 0.130 176.439 176.300 0.015 0.000 1.149 647 D CA 0.633 54.605 54.000 -0.047 0.000 0.878 647 D CB 1.441 42.194 40.800 -0.078 0.000 1.198 647 D HN 0.568 nan 8.370 nan 0.000 0.446 648 A N 3.535 126.383 122.820 0.047 0.000 2.536 648 A HA -0.010 4.308 4.320 -0.003 0.000 0.219 648 A C 1.890 179.519 177.584 0.074 0.000 1.926 648 A CA 0.205 52.276 52.037 0.057 0.000 0.710 648 A CB -1.139 17.879 19.000 0.030 0.000 1.364 648 A HN 0.561 nan 8.150 nan 0.000 0.522 649 L N -1.053 120.207 121.223 0.062 0.000 2.151 649 L HA -0.222 4.117 4.340 -0.003 0.000 0.219 649 L C 1.382 178.322 176.870 0.117 0.000 1.083 649 L CA 1.747 56.627 54.840 0.068 0.000 0.782 649 L CB -1.046 41.052 42.059 0.064 0.000 0.891 649 L HN 0.502 nan 8.230 nan 0.000 0.439 650 Y N 0.958 121.253 120.300 -0.009 0.000 3.040 650 Y HA -0.033 4.516 4.550 -0.003 0.000 0.356 650 Y C 1.431 177.346 175.900 0.025 0.000 1.096 650 Y CA 0.518 58.615 58.100 -0.004 0.000 2.058 650 Y CB -1.080 37.363 38.460 -0.028 0.000 2.215 650 Y HN 0.662 nan 8.280 nan 0.000 0.404 651 N N -2.038 116.636 118.700 -0.043 0.000 2.545 651 N HA 0.021 4.760 4.740 -0.003 0.000 0.190 651 N C 0.214 175.639 175.510 -0.140 0.000 1.043 651 N CA 0.219 53.237 53.050 -0.054 0.000 0.879 651 N CB -0.024 38.451 38.487 -0.020 0.000 1.210 651 N HN 0.097 nan 8.380 nan 0.000 0.437 652 S N 0.920 116.539 115.700 -0.135 0.000 2.434 652 S HA 0.311 4.780 4.470 -0.003 0.000 0.318 652 S C -0.896 173.571 174.600 -0.222 0.000 1.062 652 S CA -0.893 57.227 58.200 -0.134 0.000 1.116 652 S CB -0.232 62.926 63.200 -0.071 0.000 0.977 652 S HN 0.329 nan 8.310 nan 0.000 0.480 653 K N 4.609 124.801 120.400 -0.348 0.000 2.340 653 K HA 0.642 4.960 4.320 -0.003 0.000 0.244 653 K C -3.186 173.292 176.600 -0.204 0.000 0.973 653 K CA -2.319 53.651 56.287 -0.527 0.000 0.828 653 K CB 0.306 32.014 32.500 -1.319 0.000 1.226 653 K HN 0.298 nan 8.250 nan 0.000 0.437 654 P HA 0.159 nan 4.420 nan 0.000 0.284 654 P C -0.412 176.915 177.300 0.045 0.000 1.343 654 P CA -0.315 62.802 63.100 0.030 0.000 0.826 654 P CB 0.146 31.900 31.700 0.089 0.000 0.956 655 T N 1.554 116.114 114.554 0.010 0.000 3.044 655 T HA -0.150 4.199 4.350 -0.003 0.000 0.276 655 T C 1.058 175.789 174.700 0.052 0.000 1.205 655 T CA 0.634 62.747 62.100 0.020 0.000 3.206 655 T CB -1.324 67.551 68.868 0.011 0.000 0.701 655 T HN 0.451 nan 8.240 nan 0.000 0.397 656 N N 1.429 120.183 118.700 0.090 0.000 2.204 656 N HA 0.007 4.746 4.740 -0.003 0.000 0.232 656 N C -1.337 174.223 175.510 0.083 0.000 1.340 656 N CA -1.298 51.808 53.050 0.093 0.000 0.883 656 N CB 0.326 38.889 38.487 0.128 0.000 1.109 656 N HN 0.007 nan 8.380 nan 0.000 0.470 657 P HA -0.069 nan 4.420 nan 0.000 0.210 657 P C 0.153 177.504 177.300 0.085 0.000 1.189 657 P CA 1.927 65.068 63.100 0.069 0.000 0.920 657 P CB -0.151 31.586 31.700 0.062 0.000 0.782 658 A N -0.670 122.214 122.820 0.106 0.000 2.215 658 A HA -0.037 4.281 4.320 -0.003 0.000 0.208 658 A C 1.107 178.789 177.584 0.163 0.000 1.296 658 A CA -0.049 52.066 52.037 0.130 0.000 0.918 658 A CB -1.954 17.128 19.000 0.136 0.000 0.806 658 A HN 0.193 nan 8.150 nan 0.000 0.490 659 I N -1.133 119.517 120.570 0.134 0.000 3.520 659 I HA -0.161 4.008 4.170 -0.003 0.000 0.204 659 I C 1.615 177.779 176.117 0.079 0.000 1.391 659 I CA 1.836 63.194 61.300 0.097 0.000 0.970 659 I CB 0.223 38.246 38.000 0.038 0.000 1.599 659 I HN 0.636 nan 8.210 nan 0.000 0.908 660 T N -0.314 114.243 114.554 0.004 0.000 13.563 660 T HA -0.352 3.996 4.350 -0.003 0.000 0.419 660 T C -0.516 174.256 174.700 0.121 0.000 1.442 660 T CA 1.700 63.815 62.100 0.026 0.000 2.352 660 T CB -1.270 67.630 68.868 0.052 0.000 2.791 660 T HN 0.705 nan 8.240 nan 0.000 0.525 661 Y N 2.265 122.555 120.300 -0.016 0.000 2.576 661 Y HA 0.732 5.280 4.550 -0.003 0.000 0.346 661 Y C -0.659 175.253 175.900 0.019 0.000 1.018 661 Y CA -0.676 57.402 58.100 -0.037 0.000 1.050 661 Y CB 2.094 40.496 38.460 -0.095 0.000 1.280 661 Y HN 1.006 nan 8.280 nan 0.000 0.474 662 A N 2.851 125.397 122.820 -0.456 0.000 2.590 662 A HA 0.615 4.933 4.320 -0.003 0.000 0.296 662 A C -2.404 174.828 177.584 -0.587 0.000 1.050 662 A CA -0.684 51.166 52.037 -0.312 0.000 0.697 662 A CB 0.361 19.381 19.000 0.034 0.000 1.277 662 A HN 0.608 nan 8.150 nan 0.000 0.411 663 Y N 1.071 121.282 120.300 -0.148 0.000 2.596 663 Y HA 0.721 5.270 4.550 -0.003 0.000 0.326 663 Y C 0.796 176.641 175.900 -0.092 0.000 1.167 663 Y CA -0.514 57.510 58.100 -0.127 0.000 1.246 663 Y CB 1.325 39.771 38.460 -0.023 0.000 1.347 663 Y HN 0.802 nan 8.280 nan 0.000 0.515 664 K N -0.587 119.864 120.400 0.085 0.000 2.378 664 K HA 0.876 5.194 4.320 -0.003 0.000 0.244 664 K C -0.801 175.797 176.600 -0.003 0.000 1.039 664 K CA -1.283 55.012 56.287 0.013 0.000 0.863 664 K CB 1.938 34.429 32.500 -0.015 0.000 1.326 664 K HN 0.781 nan 8.250 nan 0.000 0.460 665 G N 1.420 110.209 108.800 -0.019 0.000 2.744 665 G HA2 0.483 4.441 3.960 -0.003 0.000 0.309 665 G HA3 0.483 4.441 3.960 -0.003 0.000 0.309 665 G C -1.343 173.546 174.900 -0.019 0.000 1.328 665 G CA -0.614 44.465 45.100 -0.035 0.000 1.034 665 G HN 0.596 nan 8.290 nan 0.000 0.518 666 I N 1.016 121.578 120.570 -0.014 0.000 2.750 666 I HA 0.529 4.698 4.170 -0.003 0.000 0.308 666 I C -0.201 175.922 176.117 0.011 0.000 1.016 666 I CA -1.231 60.070 61.300 0.001 0.000 1.098 666 I CB 1.978 39.984 38.000 0.009 0.000 1.279 666 I HN 0.270 nan 8.210 nan 0.000 0.454 667 K N 4.800 125.211 120.400 0.018 0.000 2.270 667 K HA 0.621 4.940 4.320 -0.003 0.000 0.276 667 K C -0.785 175.844 176.600 0.048 0.000 1.023 667 K CA -0.401 55.906 56.287 0.033 0.000 0.955 667 K CB 1.210 33.721 32.500 0.019 0.000 0.975 667 K HN 0.583 nan 8.250 nan 0.000 0.471 668 A N 2.435 125.306 122.820 0.085 0.000 2.413 668 A HA 0.571 4.890 4.320 -0.003 0.000 0.307 668 A C -1.194 176.472 177.584 0.137 0.000 1.087 668 A CA -0.732 51.368 52.037 0.104 0.000 0.750 668 A CB 1.395 20.482 19.000 0.145 0.000 1.296 668 A HN 0.643 nan 8.150 nan 0.000 0.423 669 K N 0.566 121.032 120.400 0.110 0.000 2.443 669 K HA 0.627 4.945 4.320 -0.003 0.000 0.252 669 K C -1.580 175.074 176.600 0.090 0.000 0.933 669 K CA -0.210 56.179 56.287 0.170 0.000 0.792 669 K CB 2.082 34.660 32.500 0.130 0.000 1.185 669 K HN 0.626 nan 8.250 nan 0.000 0.425 670 T N 4.325 118.942 114.554 0.106 0.000 2.890 670 T HA 0.317 4.666 4.350 -0.003 0.000 0.295 670 T C -1.594 173.138 174.700 0.053 0.000 0.993 670 T CA -0.760 61.335 62.100 -0.008 0.000 0.979 670 T CB 0.645 69.418 68.868 -0.160 0.000 0.967 670 T HN 0.599 nan 8.240 nan 0.000 0.441 671 K N 1.945 122.332 120.400 -0.022 0.000 2.427 671 K HA 0.900 5.219 4.320 -0.003 0.000 0.252 671 K C -0.434 175.981 176.600 -0.309 0.000 0.931 671 K CA -1.088 55.131 56.287 -0.113 0.000 0.793 671 K CB 2.469 34.950 32.500 -0.033 0.000 1.211 671 K HN 0.675 nan 8.250 nan 0.000 0.426 672 G N 1.452 109.800 108.800 -0.754 0.000 2.451 672 G HA2 0.389 4.347 3.960 -0.003 0.000 0.292 672 G HA3 0.389 4.347 3.960 -0.003 0.000 0.292 672 G C -2.055 172.077 174.900 -1.281 0.000 1.427 672 G CA -0.946 43.632 45.100 -0.869 0.000 0.792 672 G HN 0.645 nan 8.290 nan 0.000 0.498 673 Y N -1.089 118.902 120.300 -0.514 0.000 2.587 673 Y HA 0.902 5.451 4.550 -0.002 0.000 0.337 673 Y C -0.245 175.707 175.900 0.087 0.000 1.065 673 Y CA -1.510 56.371 58.100 -0.365 0.000 1.126 673 Y CB 2.172 40.336 38.460 -0.493 0.000 1.279 673 Y HN 0.721 nan 8.280 nan 0.000 0.489 674 E N 0.964 121.386 120.200 0.370 0.000 2.352 674 E HA 0.759 5.108 4.350 -0.003 0.000 0.280 674 E C -2.053 174.682 176.600 0.224 0.000 0.930 674 E CA -1.067 55.534 56.400 0.335 0.000 0.765 674 E CB 2.136 32.014 29.700 0.298 0.000 1.219 674 E HN 1.107 nan 8.360 nan 0.000 0.434 675 A N 3.517 126.463 122.820 0.210 0.000 2.488 675 A HA 0.685 5.003 4.320 -0.003 0.000 0.298 675 A C -1.515 176.141 177.584 0.121 0.000 1.044 675 A CA -0.555 51.563 52.037 0.135 0.000 0.693 675 A CB 1.489 20.543 19.000 0.091 0.000 1.272 675 A HN 0.663 nan 8.150 nan 0.000 0.402 676 E N 1.854 122.106 120.200 0.086 0.000 2.378 676 E HA 0.581 4.930 4.350 -0.003 0.000 0.283 676 E C -1.707 174.927 176.600 0.056 0.000 0.979 676 E CA -0.657 55.783 56.400 0.066 0.000 0.795 676 E CB 1.399 31.130 29.700 0.052 0.000 1.221 676 E HN 0.721 nan 8.360 nan 0.000 0.428 677 I N 1.897 122.491 120.570 0.041 0.000 2.822 677 I HA 0.679 4.847 4.170 -0.003 0.000 0.312 677 I C -1.219 174.920 176.117 0.036 0.000 1.011 677 I CA -0.561 60.759 61.300 0.034 0.000 1.105 677 I CB 1.779 39.776 38.000 -0.005 0.000 1.291 677 I HN 0.815 nan 8.210 nan 0.000 0.474 678 S N 4.343 120.068 115.700 0.042 0.000 2.590 678 S HA 0.782 5.250 4.470 -0.003 0.000 0.286 678 S C -0.737 173.903 174.600 0.067 0.000 1.147 678 S CA 0.082 58.323 58.200 0.068 0.000 0.963 678 S CB 0.977 64.221 63.200 0.073 0.000 1.124 678 S HN 1.507 nan 8.310 nan 0.000 0.458 679 G N 1.924 110.766 108.800 0.070 0.000 2.339 679 G HA2 0.230 4.189 3.960 -0.003 0.000 0.275 679 G HA3 0.230 4.189 3.960 -0.003 0.000 0.275 679 G C -1.389 173.508 174.900 -0.005 0.000 1.323 679 G CA -0.429 44.699 45.100 0.047 0.000 0.927 679 G HN 0.938 nan 8.290 nan 0.000 0.486 680 E N 0.402 120.606 120.200 0.006 0.000 1.795 680 E HA 0.239 4.588 4.350 -0.003 0.000 0.261 680 E C 1.266 177.859 176.600 -0.011 0.000 1.238 680 E CA -0.476 55.933 56.400 0.015 0.000 1.001 680 E CB 0.215 29.940 29.700 0.041 0.000 1.065 680 E HN 0.397 nan 8.360 nan 0.000 0.418 681 L N 4.178 125.365 121.223 -0.061 0.000 2.275 681 L HA 0.043 4.382 4.340 -0.003 0.000 0.215 681 L C 0.590 177.490 176.870 0.050 0.000 1.119 681 L CA 1.847 56.583 54.840 -0.172 0.000 0.790 681 L CB -0.193 41.506 42.059 -0.600 0.000 0.919 681 L HN 0.629 nan 8.230 nan 0.000 0.443 682 A N -1.514 121.453 122.820 0.246 0.000 2.493 682 A HA 0.420 4.739 4.320 -0.003 0.000 0.165 682 A C -1.903 175.823 177.584 0.237 0.000 1.265 682 A CA 0.451 52.675 52.037 0.313 0.000 2.312 682 A CB -0.832 18.508 19.000 0.566 0.000 2.748 682 A HN 0.035 nan 8.150 nan 0.000 1.115 683 P HA 0.195 nan 4.420 nan 0.000 0.215 683 P C 0.794 178.193 177.300 0.164 0.000 1.144 683 P CA 1.755 64.961 63.100 0.178 0.000 0.874 683 P CB 0.401 32.198 31.700 0.161 0.000 0.796 684 G N -1.126 107.811 108.800 0.228 0.000 4.803 684 G HA2 0.198 4.156 3.960 -0.003 0.000 0.266 684 G HA3 0.198 4.156 3.960 -0.003 0.000 0.266 684 G C -1.489 173.594 174.900 0.306 0.000 1.111 684 G CA -0.074 45.113 45.100 0.145 0.000 0.874 684 G HN 0.043 nan 8.290 nan 0.000 0.555 685 W N 2.214 123.621 121.300 0.177 0.000 2.278 685 W HA 0.630 5.289 4.660 -0.002 0.000 0.317 685 W C -0.748 175.781 176.519 0.017 0.000 1.030 685 W CA -1.425 56.035 57.345 0.192 0.000 1.334 685 W CB 1.339 30.882 29.460 0.138 0.000 1.215 685 W HN -0.000 nan 8.180 nan 0.000 0.405 686 Q N 3.676 123.571 119.800 0.159 0.000 2.282 686 Q HA 0.643 4.981 4.340 -0.003 0.000 0.260 686 Q C -1.096 174.840 176.000 -0.107 0.000 0.964 686 Q CA -0.720 54.942 55.803 -0.235 0.000 0.880 686 Q CB 2.701 30.869 28.738 -0.951 0.000 1.286 686 Q HN 0.352 nan 8.270 nan 0.000 0.445 687 V N 2.485 122.386 119.914 -0.022 0.000 2.891 687 V HA 0.454 4.572 4.120 -0.003 0.000 0.304 687 V C -1.778 174.423 176.094 0.179 0.000 1.171 687 V CA -0.382 61.974 62.300 0.094 0.000 0.943 687 V CB 2.310 34.008 31.823 -0.208 0.000 1.037 687 V HN 0.840 nan 8.190 nan 0.000 0.427 688 Q N 4.596 124.533 119.800 0.230 0.000 2.271 688 Q HA 0.844 5.182 4.340 -0.003 0.000 0.268 688 Q C -1.377 174.679 176.000 0.094 0.000 1.021 688 Q CA -0.153 55.736 55.803 0.143 0.000 0.802 688 Q CB 2.113 30.928 28.738 0.128 0.000 1.282 688 Q HN 1.313 nan 8.270 nan 0.000 0.431 689 A N 2.068 124.917 122.820 0.048 0.000 2.612 689 A HA 0.971 5.290 4.320 -0.003 0.000 0.293 689 A C -1.170 176.435 177.584 0.035 0.000 1.075 689 A CA -0.076 51.974 52.037 0.021 0.000 0.680 689 A CB 1.945 20.946 19.000 0.002 0.000 1.279 689 A HN 0.802 nan 8.150 nan 0.000 0.411 690 G N -0.994 107.829 108.800 0.039 0.000 2.720 690 G HA2 0.598 4.557 3.960 -0.003 0.000 0.295 690 G HA3 0.598 4.557 3.960 -0.003 0.000 0.295 690 G C -2.163 172.810 174.900 0.121 0.000 1.437 690 G CA -0.392 44.753 45.100 0.075 0.000 0.886 690 G HN 1.414 nan 8.290 nan 0.000 0.509 691 Y N 0.584 120.901 120.300 0.029 0.000 2.462 691 Y HA 0.745 5.293 4.550 -0.002 0.000 0.346 691 Y C -0.505 175.434 175.900 0.065 0.000 0.976 691 Y CA -0.603 57.526 58.100 0.048 0.000 1.044 691 Y CB 2.605 41.113 38.460 0.081 0.000 1.230 691 Y HN 0.610 nan 8.280 nan 0.000 0.455 692 T N 4.395 118.823 114.554 -0.210 0.000 2.991 692 T HA 0.206 4.554 4.350 -0.003 0.000 0.303 692 T C -1.927 172.609 174.700 -0.274 0.000 1.015 692 T CA -0.601 61.448 62.100 -0.086 0.000 1.007 692 T CB 0.684 69.493 68.868 -0.098 0.000 1.034 692 T HN 0.668 nan 8.240 nan 0.000 0.446 693 H N 2.744 121.541 119.070 -0.456 0.000 2.541 693 H HA 0.630 5.184 4.556 -0.002 0.000 0.316 693 H C -0.306 174.751 175.328 -0.453 0.000 1.043 693 H CA -0.516 55.170 56.048 -0.602 0.000 1.232 693 H CB 0.672 29.707 29.762 -1.211 0.000 1.406 693 H HN 0.426 nan 8.280 nan 0.000 0.469 694 K N 6.279 126.293 120.400 -0.643 0.000 2.375 694 K HA 0.425 4.743 4.320 -0.003 0.000 0.249 694 K C -1.939 174.334 176.600 -0.544 0.000 0.942 694 K CA -0.721 55.279 56.287 -0.479 0.000 0.806 694 K CB 1.500 33.855 32.500 -0.242 0.000 1.227 694 K HN 0.555 nan 8.250 nan 0.000 0.430 695 I N 4.106 124.442 120.570 -0.391 0.000 2.692 695 I HA 0.474 4.642 4.170 -0.003 0.000 0.293 695 I C -1.009 174.997 176.117 -0.186 0.000 1.200 695 I CA -0.866 60.270 61.300 -0.274 0.000 1.036 695 I CB 1.866 39.730 38.000 -0.227 0.000 1.258 695 I HN 0.795 nan 8.210 nan 0.000 0.421 696 I N 7.247 127.720 120.570 -0.163 0.000 2.571 696 I HA 0.546 4.714 4.170 -0.003 0.000 0.289 696 I C -1.286 174.784 176.117 -0.077 0.000 1.115 696 I CA -0.361 60.855 61.300 -0.140 0.000 1.045 696 I CB 1.423 39.279 38.000 -0.240 0.000 1.238 696 I HN 0.723 nan 8.210 nan 0.000 0.424 697 R N 4.062 124.544 120.500 -0.031 0.000 2.817 697 R HA 0.630 4.969 4.340 -0.003 0.000 0.268 697 R C -1.914 174.398 176.300 0.021 0.000 1.027 697 R CA -0.961 55.140 56.100 0.003 0.000 0.928 697 R CB 1.333 31.642 30.300 0.016 0.000 1.228 697 R HN 0.426 nan 8.270 nan 0.000 0.469 698 D N -0.114 120.304 120.400 0.030 0.000 2.308 698 D HA 0.147 4.785 4.640 -0.003 0.000 0.242 698 D C -0.687 175.629 176.300 0.027 0.000 1.059 698 D CA -0.658 53.363 54.000 0.035 0.000 0.830 698 D CB 1.407 42.231 40.800 0.041 0.000 1.161 698 D HN 0.640 nan 8.370 nan 0.000 0.494 699 D N 2.288 122.700 120.400 0.020 0.000 8.123 699 D HA -0.244 4.394 4.640 -0.003 0.000 0.129 699 D C 0.225 176.532 176.300 0.012 0.000 1.103 699 D CA 1.618 55.624 54.000 0.009 0.000 0.894 699 D CB -0.267 40.537 40.800 0.007 0.000 1.688 699 D HN 0.647 nan 8.370 nan 0.000 0.961 700 S N 0.507 116.212 115.700 0.008 0.000 3.462 700 S HA -0.198 4.271 4.470 -0.003 0.000 0.370 700 S C 0.854 175.465 174.600 0.019 0.000 1.028 700 S CA 0.710 58.917 58.200 0.011 0.000 1.119 700 S CB -1.909 61.294 63.200 0.006 0.000 0.906 700 S HN 0.893 nan 8.310 nan 0.000 0.471 701 G N 0.998 109.812 108.800 0.025 0.000 2.990 701 G HA2 0.669 4.627 3.960 -0.003 0.000 0.208 701 G HA3 0.669 4.627 3.960 -0.003 0.000 0.208 701 G C -0.167 174.758 174.900 0.042 0.000 1.334 701 G CA -0.720 44.401 45.100 0.035 0.000 1.024 701 G HN 0.674 nan 8.290 nan 0.000 0.574 702 K N -0.415 120.018 120.400 0.056 0.000 2.179 702 K HA 0.461 4.780 4.320 -0.003 0.000 0.238 702 K C -0.592 176.051 176.600 0.071 0.000 1.033 702 K CA -0.618 55.714 56.287 0.074 0.000 0.926 702 K CB 0.900 33.458 32.500 0.095 0.000 1.151 702 K HN 0.160 nan 8.250 nan 0.000 0.492 703 K N 1.154 121.618 120.400 0.107 0.000 2.285 703 K HA 0.177 4.495 4.320 -0.003 0.000 0.286 703 K C -0.647 175.979 176.600 0.042 0.000 1.072 703 K CA -0.542 55.800 56.287 0.091 0.000 0.913 703 K CB 1.531 34.163 32.500 0.220 0.000 1.067 703 K HN 0.372 nan 8.250 nan 0.000 0.479 704 V N 2.237 122.136 119.914 -0.024 0.000 2.973 704 V HA 0.140 4.258 4.120 -0.003 0.000 0.314 704 V C 0.088 176.091 176.094 -0.150 0.000 1.066 704 V CA 0.136 62.407 62.300 -0.049 0.000 1.021 704 V CB 1.423 33.238 31.823 -0.013 0.000 1.076 704 V HN 0.990 nan 8.190 nan 0.000 0.462 705 S N 1.834 117.441 115.700 -0.155 0.000 3.586 705 S HA -0.218 4.251 4.470 -0.003 0.000 0.309 705 S C 1.267 175.594 174.600 -0.454 0.000 1.195 705 S CA 1.229 59.268 58.200 -0.267 0.000 0.895 705 S CB -2.245 60.770 63.200 -0.309 0.000 0.983 705 S HN 1.446 nan 8.310 nan 0.000 0.563 706 T N -0.634 113.624 114.554 -0.493 0.000 2.969 706 T HA -0.163 4.186 4.350 -0.003 0.000 0.271 706 T C 1.163 175.309 174.700 -0.923 0.000 1.127 706 T CA 1.706 63.197 62.100 -1.014 0.000 1.102 706 T CB -0.366 67.713 68.868 -1.316 0.000 0.855 706 T HN 0.766 nan 8.240 nan 0.000 0.536 707 W N 1.035 121.897 121.300 -0.729 0.000 2.576 707 W HA 0.218 4.876 4.660 -0.002 0.000 0.275 707 W C 0.843 176.962 176.519 -0.667 0.000 1.241 707 W CA 0.025 57.029 57.345 -0.569 0.000 1.328 707 W CB 0.127 29.398 29.460 -0.315 0.000 1.092 707 W HN 0.282 nan 8.180 nan 0.000 0.586 708 E N 2.609 122.291 120.200 -0.863 0.000 1.985 708 E HA 0.092 4.441 4.350 -0.003 0.000 0.268 708 E C -2.195 173.989 176.600 -0.693 0.000 1.219 708 E CA -2.045 53.804 56.400 -0.919 0.000 0.942 708 E CB 0.328 29.384 29.700 -1.074 0.000 1.045 708 E HN -0.178 nan 8.360 nan 0.000 0.413 709 P HA -0.176 nan 4.420 nan 0.000 0.263 709 P C -0.134 176.886 177.300 -0.466 0.000 1.162 709 P CA 0.699 63.458 63.100 -0.568 0.000 0.758 709 P CB 0.463 31.790 31.700 -0.620 0.000 0.773 710 Q N 0.842 120.422 119.800 -0.367 0.000 2.291 710 Q HA -0.049 4.289 4.340 -0.003 0.000 0.205 710 Q C -0.032 175.788 176.000 -0.301 0.000 0.970 710 Q CA 1.089 56.700 55.803 -0.318 0.000 0.876 710 Q CB -0.006 28.625 28.738 -0.179 0.000 0.935 710 Q HN 0.555 nan 8.270 nan 0.000 0.455 711 D N 0.407 120.621 120.400 -0.309 0.000 2.934 711 D HA 0.191 4.830 4.640 -0.003 0.000 0.230 711 D C -0.941 175.041 176.300 -0.530 0.000 1.204 711 D CA -0.356 53.427 54.000 -0.361 0.000 0.873 711 D CB 1.794 42.532 40.800 -0.102 0.000 1.645 711 D HN 0.065 nan 8.370 nan 0.000 0.502 712 Q N 0.371 119.763 119.800 -0.680 0.000 2.284 712 Q HA 0.598 4.937 4.340 -0.003 0.000 0.269 712 Q C -1.881 173.834 176.000 -0.474 0.000 1.026 712 Q CA -1.064 54.404 55.803 -0.557 0.000 0.831 712 Q CB 2.435 30.892 28.738 -0.467 0.000 1.322 712 Q HN 0.250 nan 8.270 nan 0.000 0.419 713 L N 1.878 122.989 121.223 -0.187 0.000 2.325 713 L HA 0.671 5.010 4.340 -0.003 0.000 0.281 713 L C -1.397 175.445 176.870 -0.046 0.000 1.004 713 L CA 0.005 54.846 54.840 0.002 0.000 0.823 713 L CB 2.090 44.256 42.059 0.179 0.000 1.236 713 L HN 0.794 nan 8.230 nan 0.000 0.415 714 S N 5.812 121.483 115.700 -0.047 0.000 2.502 714 S HA 0.826 5.295 4.470 -0.003 0.000 0.304 714 S C -1.308 173.189 174.600 -0.173 0.000 1.097 714 S CA -0.461 57.653 58.200 -0.143 0.000 1.045 714 S CB 1.624 64.765 63.200 -0.098 0.000 1.019 714 S HN 0.580 nan 8.310 nan 0.000 0.481 715 L N 3.844 124.828 121.223 -0.397 0.000 2.528 715 L HA 0.628 4.967 4.340 -0.003 0.000 0.267 715 L C -2.365 174.197 176.870 -0.514 0.000 0.961 715 L CA -0.297 54.374 54.840 -0.283 0.000 0.866 715 L CB 0.932 42.955 42.059 -0.059 0.000 1.248 715 L HN 0.636 nan 8.230 nan 0.000 0.404 716 Y N 2.633 122.976 120.300 0.071 0.000 2.442 716 Y HA 0.814 5.363 4.550 -0.003 0.000 0.344 716 Y C 0.169 176.227 175.900 0.262 0.000 0.976 716 Y CA -0.682 57.462 58.100 0.074 0.000 1.040 716 Y CB 2.554 40.843 38.460 -0.284 0.000 1.228 716 Y HN 0.639 nan 8.280 nan 0.000 0.451 717 T N 1.586 116.506 114.554 0.611 0.000 2.932 717 T HA 0.668 5.016 4.350 -0.003 0.000 0.318 717 T C -1.454 173.602 174.700 0.593 0.000 1.265 717 T CA -0.594 61.844 62.100 0.563 0.000 1.036 717 T CB 0.943 70.034 68.868 0.370 0.000 1.209 717 T HN 0.766 nan 8.240 nan 0.000 0.484 718 S N 3.303 119.295 115.700 0.487 0.000 2.549 718 S HA 0.783 5.252 4.470 -0.003 0.000 0.280 718 S C -1.796 173.044 174.600 0.399 0.000 1.109 718 S CA -0.727 57.679 58.200 0.344 0.000 0.905 718 S CB 1.866 65.194 63.200 0.214 0.000 1.081 718 S HN 0.817 nan 8.310 nan 0.000 0.477 719 Y N 1.444 121.813 120.300 0.114 0.000 2.421 719 Y HA 0.600 5.149 4.550 -0.003 0.000 0.339 719 Y C -0.612 175.249 175.900 -0.064 0.000 0.996 719 Y CA -0.851 57.275 58.100 0.042 0.000 1.046 719 Y CB 1.725 40.141 38.460 -0.074 0.000 1.226 719 Y HN 0.962 nan 8.280 nan 0.000 0.445 720 K N 4.535 124.611 120.400 -0.540 0.000 2.098 720 K HA 0.464 4.783 4.320 -0.003 0.000 0.261 720 K C -1.188 174.975 176.600 -0.727 0.000 0.987 720 K CA -0.552 55.418 56.287 -0.527 0.000 0.916 720 K CB 0.669 32.993 32.500 -0.292 0.000 1.039 720 K HN 0.463 nan 8.250 nan 0.000 0.455 721 F N 1.968 121.609 119.950 -0.515 0.000 2.378 721 F HA 0.351 4.877 4.527 -0.002 0.000 0.325 721 F C 0.705 176.350 175.800 -0.258 0.000 1.097 721 F CA -0.902 56.853 58.000 -0.408 0.000 1.079 721 F CB 0.802 39.704 39.000 -0.164 0.000 1.240 721 F HN 0.298 nan 8.300 nan 0.000 0.519 722 K N 0.387 120.799 120.400 0.020 0.000 2.118 722 K HA 0.427 4.745 4.320 -0.003 0.000 0.267 722 K C 1.052 177.658 176.600 0.009 0.000 0.991 722 K CA 0.119 56.404 56.287 -0.003 0.000 0.916 722 K CB 1.001 33.500 32.500 -0.001 0.000 1.041 722 K HN 0.735 nan 8.250 nan 0.000 0.455 723 G N 2.361 111.163 108.800 0.004 0.000 2.860 723 G HA2 -0.508 3.450 3.960 -0.003 0.000 0.347 723 G HA3 -0.508 3.450 3.960 -0.003 0.000 0.347 723 G C 1.251 176.163 174.900 0.020 0.000 1.146 723 G CA 2.019 47.122 45.100 0.006 0.000 1.064 723 G HN 0.836 nan 8.290 nan 0.000 0.857 724 A N -0.336 122.493 122.820 0.014 0.000 1.762 724 A HA -0.149 4.169 4.320 -0.003 0.000 0.285 724 A C 1.869 179.491 177.584 0.063 0.000 2.926 724 A CA 3.866 55.918 52.037 0.025 0.000 0.873 724 A CB -0.972 18.028 19.000 0.001 0.000 0.820 724 A HN 1.725 nan 8.150 nan 0.000 0.524 725 L N -2.224 119.063 121.223 0.108 0.000 2.804 725 L HA 0.335 4.673 4.340 -0.003 0.000 0.294 725 L C 0.009 176.962 176.870 0.138 0.000 1.355 725 L CA 0.188 55.126 54.840 0.163 0.000 0.749 725 L CB 0.714 42.928 42.059 0.259 0.000 1.103 725 L HN 0.347 nan 8.230 nan 0.000 0.542 726 D N -0.126 120.307 120.400 0.055 0.000 2.379 726 D HA -0.154 4.485 4.640 -0.003 0.000 0.243 726 D C 0.664 176.911 176.300 -0.089 0.000 1.088 726 D CA 0.387 54.384 54.000 -0.005 0.000 0.925 726 D CB 0.235 41.023 40.800 -0.021 0.000 0.888 726 D HN 0.539 nan 8.370 nan 0.000 0.529 727 K N -0.107 120.214 120.400 -0.131 0.000 2.437 727 K HA 0.225 4.544 4.320 -0.003 0.000 0.205 727 K C -0.056 176.210 176.600 -0.556 0.000 1.026 727 K CA -0.362 55.696 56.287 -0.381 0.000 1.153 727 K CB 0.679 32.893 32.500 -0.477 0.000 0.863 727 K HN 0.087 nan 8.250 nan 0.000 0.502 728 L N -0.203 120.907 121.223 -0.188 0.000 2.436 728 L HA 0.384 4.723 4.340 -0.003 0.000 0.268 728 L C -1.307 175.355 176.870 -0.347 0.000 0.974 728 L CA -0.064 54.727 54.840 -0.081 0.000 0.826 728 L CB 2.444 44.613 42.059 0.183 0.000 1.291 728 L HN -0.182 nan 8.230 nan 0.000 0.406 729 T N 4.189 118.556 114.554 -0.311 0.000 2.863 729 T HA 0.758 5.107 4.350 -0.003 0.000 0.285 729 T C -0.984 173.514 174.700 -0.335 0.000 1.009 729 T CA -0.416 61.456 62.100 -0.380 0.000 0.989 729 T CB 1.721 70.457 68.868 -0.219 0.000 1.004 729 T HN 0.615 nan 8.240 nan 0.000 0.455 730 V N -0.086 119.622 119.914 -0.343 0.000 2.789 730 V HA 1.089 5.207 4.120 -0.003 0.000 0.311 730 V C -0.043 176.036 176.094 -0.025 0.000 1.073 730 V CA -0.677 61.516 62.300 -0.179 0.000 0.921 730 V CB 1.554 33.276 31.823 -0.169 0.000 1.009 730 V HN 1.111 nan 8.190 nan 0.000 0.426 731 G N 0.431 109.220 108.800 -0.018 0.000 2.649 731 G HA2 0.956 4.915 3.960 -0.003 0.000 0.290 731 G HA3 0.956 4.915 3.960 -0.003 0.000 0.290 731 G C -0.534 174.431 174.900 0.109 0.000 1.426 731 G CA -0.161 44.986 45.100 0.078 0.000 0.794 731 G HN 1.710 nan 8.290 nan 0.000 0.483 732 G N -2.132 106.877 108.800 0.349 0.000 2.390 732 G HA2 0.865 4.824 3.960 -0.003 0.000 0.294 732 G HA3 0.865 4.824 3.960 -0.003 0.000 0.294 732 G C -0.490 174.786 174.900 0.627 0.000 1.388 732 G CA 0.432 45.809 45.100 0.462 0.000 0.804 732 G HN 1.898 nan 8.290 nan 0.000 0.505 733 G N -1.855 107.272 108.800 0.546 0.000 2.606 733 G HA2 0.998 4.956 3.960 -0.003 0.000 0.300 733 G HA3 0.998 4.956 3.960 -0.003 0.000 0.300 733 G C -1.251 173.759 174.900 0.183 0.000 1.360 733 G CA 0.349 45.652 45.100 0.338 0.000 0.783 733 G HN 2.162 nan 8.290 nan 0.000 0.484 734 A N -0.574 122.204 122.820 -0.070 0.000 2.577 734 A HA 0.866 5.185 4.320 -0.003 0.000 0.297 734 A C -0.981 176.683 177.584 0.134 0.000 1.060 734 A CA -0.551 51.591 52.037 0.176 0.000 0.697 734 A CB 2.208 21.392 19.000 0.308 0.000 1.281 734 A HN 1.189 nan 8.150 nan 0.000 0.402 735 R N 1.448 122.098 120.500 0.249 0.000 2.740 735 R HA 0.739 5.077 4.340 -0.003 0.000 0.282 735 R C -1.562 174.750 176.300 0.019 0.000 0.969 735 R CA -0.471 55.665 56.100 0.060 0.000 0.918 735 R CB 1.304 31.584 30.300 -0.034 0.000 1.175 735 R HN 1.141 nan 8.270 nan 0.000 0.464 736 W N 6.149 127.139 121.300 -0.518 0.000 3.097 736 W HA 0.416 5.075 4.660 -0.002 0.000 0.335 736 W C -1.990 174.177 176.519 -0.586 0.000 1.114 736 W CA -0.544 56.311 57.345 -0.817 0.000 1.231 736 W CB 1.900 30.327 29.460 -1.722 0.000 1.388 736 W HN 0.767 nan 8.180 nan 0.000 0.485 737 Q N 4.221 123.181 119.800 -1.400 0.000 2.305 737 Q HA 0.553 4.892 4.340 -0.003 0.000 0.271 737 Q C -0.111 175.049 176.000 -1.400 0.000 1.046 737 Q CA -0.933 54.089 55.803 -1.302 0.000 0.798 737 Q CB 2.499 30.657 28.738 -0.968 0.000 1.286 737 Q HN 0.545 nan 8.270 nan 0.000 0.435 738 G N 1.892 110.045 108.800 -1.079 0.000 2.483 738 G HA2 0.179 4.138 3.960 -0.003 0.000 0.248 738 G HA3 0.179 4.138 3.960 -0.003 0.000 0.248 738 G C -0.298 174.359 174.900 -0.406 0.000 1.248 738 G CA -0.484 44.215 45.100 -0.668 0.000 0.838 738 G HN 0.763 nan 8.290 nan 0.000 0.566 739 K N 0.302 120.568 120.400 -0.224 0.000 2.461 739 K HA -0.147 4.171 4.320 -0.003 0.000 0.252 739 K C -0.361 176.189 176.600 -0.084 0.000 1.035 739 K CA 0.899 57.145 56.287 -0.069 0.000 1.122 739 K CB -0.142 32.400 32.500 0.070 0.000 0.739 739 K HN 0.372 nan 8.250 nan 0.000 0.452 740 S N 4.129 119.740 115.700 -0.148 0.000 2.521 740 S HA 0.657 5.125 4.470 -0.003 0.000 0.295 740 S C -1.263 173.335 174.600 -0.003 0.000 1.098 740 S CA -0.762 57.204 58.200 -0.389 0.000 0.999 740 S CB 0.766 63.357 63.200 -1.016 0.000 1.034 740 S HN 0.679 nan 8.310 nan 0.000 0.483 741 W N 1.508 122.817 121.300 0.016 0.000 3.029 741 W HA 0.851 5.510 4.660 -0.003 0.000 0.339 741 W C -1.054 175.663 176.519 0.330 0.000 1.198 741 W CA -0.633 56.839 57.345 0.212 0.000 1.148 741 W CB 0.800 30.305 29.460 0.076 0.000 1.451 741 W HN 0.408 nan 8.180 nan 0.000 0.564 745 Y N 1.774 122.112 120.300 0.063 0.000 2.313 745 Y HA 0.620 5.168 4.550 -0.003 0.000 0.320 745 Y C -0.699 175.300 175.900 0.165 0.000 1.171 745 Y CA -1.311 56.951 58.100 0.270 0.000 1.093 745 Y CB 1.539 40.283 38.460 0.473 0.000 1.224 745 Y HN 0.961 nan 8.280 nan 0.000 0.421 746 N N 5.537 124.140 118.700 -0.161 0.000 3.124 746 N HA 0.045 4.783 4.740 -0.003 0.000 0.284 746 N C 1.248 176.269 175.510 -0.815 0.000 1.209 746 N CA 0.221 52.815 53.050 -0.760 0.000 1.149 746 N CB 0.006 38.029 38.487 -0.773 0.000 1.434 746 N HN 0.798 nan 8.380 nan 0.000 0.529 747 N N 2.626 120.727 118.700 -0.998 0.000 2.103 747 N HA -0.207 4.531 4.740 -0.003 0.000 0.200 747 N C -1.096 174.119 175.510 -0.492 0.000 1.016 747 N CA 1.957 54.495 53.050 -0.853 0.000 0.890 747 N CB -0.851 37.316 38.487 -0.533 0.000 1.075 747 N HN 0.371 nan 8.380 nan 0.000 0.506 748 P HA -0.111 nan 4.420 nan 0.000 0.220 748 P C 0.419 177.577 177.300 -0.236 0.000 1.142 748 P CA 1.603 64.526 63.100 -0.295 0.000 0.801 748 P CB -0.036 31.490 31.700 -0.290 0.000 0.764 749 R N -3.468 116.874 120.500 -0.264 0.000 2.539 749 R HA 0.231 4.570 4.340 -0.003 0.000 0.342 749 R C 0.985 177.221 176.300 -0.106 0.000 0.941 749 R CA 0.475 56.477 56.100 -0.164 0.000 1.146 749 R CB 0.007 30.213 30.300 -0.156 0.000 1.541 749 R HN -0.100 nan 8.270 nan 0.000 0.525 750 S N 1.689 117.306 115.700 -0.138 0.000 2.616 750 S HA -0.279 4.189 4.470 -0.003 0.000 0.254 750 S C 0.437 175.204 174.600 0.278 0.000 1.299 750 S CA 1.828 60.092 58.200 0.107 0.000 1.553 750 S CB -0.891 62.377 63.200 0.113 0.000 1.999 750 S HN 0.648 nan 8.310 nan 0.000 0.677 751 R N 0.312 120.870 120.500 0.097 0.000 2.449 751 R HA 0.297 4.635 4.340 -0.003 0.000 0.296 751 R C -0.148 176.324 176.300 0.287 0.000 1.047 751 R CA -0.239 55.940 56.100 0.132 0.000 1.018 751 R CB 0.149 30.473 30.300 0.041 0.000 0.962 751 R HN 0.328 nan 8.270 nan 0.000 0.428 752 W N 2.608 123.960 121.300 0.087 0.000 2.170 752 W HA 0.167 4.825 4.660 -0.003 0.000 0.336 752 W C 0.062 176.584 176.519 0.005 0.000 1.283 752 W CA -0.370 57.032 57.345 0.094 0.000 1.224 752 W CB 0.554 30.037 29.460 0.039 0.000 1.132 752 W HN 0.674 nan 8.180 nan 0.000 0.571 753 E N 2.383 122.601 120.200 0.029 0.000 2.317 753 E HA 0.192 4.541 4.350 -0.003 0.000 0.270 753 E C -0.269 176.112 176.600 -0.364 0.000 0.885 753 E CA -1.089 55.203 56.400 -0.180 0.000 0.760 753 E CB 1.868 31.431 29.700 -0.229 0.000 1.227 753 E HN 0.053 nan 8.360 nan 0.000 0.434 754 K N 1.173 121.355 120.400 -0.363 0.000 2.107 754 K HA 0.439 4.757 4.320 -0.003 0.000 0.251 754 K C -0.991 175.346 176.600 -0.439 0.000 1.012 754 K CA -0.231 55.902 56.287 -0.257 0.000 0.920 754 K CB 0.406 32.822 32.500 -0.139 0.000 1.033 754 K HN 0.355 nan 8.250 nan 0.000 0.478 755 F N -0.283 119.731 119.950 0.108 0.000 2.670 755 F HA 0.242 4.767 4.527 -0.003 0.000 0.332 755 F C -0.918 175.023 175.800 0.235 0.000 1.179 755 F CA -0.496 57.570 58.000 0.110 0.000 1.076 755 F CB 1.834 40.845 39.000 0.019 0.000 1.322 755 F HN 0.730 nan 8.300 nan 0.000 0.515 756 S N 1.872 117.828 115.700 0.427 0.000 2.526 756 S HA 0.671 5.139 4.470 -0.003 0.000 0.293 756 S C -1.060 173.700 174.600 0.267 0.000 1.092 756 S CA -0.854 57.552 58.200 0.344 0.000 0.980 756 S CB 2.359 65.701 63.200 0.237 0.000 1.048 756 S HN 0.438 nan 8.310 nan 0.000 0.483 757 Q N 3.060 122.959 119.800 0.166 0.000 2.569 757 Q HA 0.221 4.560 4.340 -0.003 0.000 0.226 757 Q C 1.105 177.126 176.000 0.036 0.000 1.136 757 Q CA -0.608 55.263 55.803 0.113 0.000 0.947 757 Q CB 0.111 28.834 28.738 -0.024 0.000 1.218 757 Q HN 0.782 nan 8.270 nan 0.000 0.547 758 E N 1.913 122.156 120.200 0.072 0.000 2.088 758 E HA -0.241 4.108 4.350 -0.003 0.000 0.247 758 E C -0.476 176.109 176.600 -0.025 0.000 0.834 758 E CA 1.453 57.878 56.400 0.041 0.000 1.157 758 E CB -0.549 29.187 29.700 0.061 0.000 0.821 758 E HN 0.566 nan 8.360 nan 0.000 0.569 759 D N -1.212 119.171 120.400 -0.028 0.000 2.450 759 D HA 0.481 5.120 4.640 -0.003 0.000 0.238 759 D C -1.240 174.993 176.300 -0.111 0.000 1.020 759 D CA -0.514 53.437 54.000 -0.081 0.000 1.010 759 D CB 1.070 41.957 40.800 0.145 0.000 1.342 759 D HN 0.219 nan 8.370 nan 0.000 0.530 760 Y N 0.151 120.245 120.300 -0.344 0.000 2.322 760 Y HA 0.323 4.872 4.550 -0.003 0.000 0.324 760 Y C -1.042 174.855 175.900 -0.006 0.000 1.027 760 Y CA -0.662 57.299 58.100 -0.232 0.000 1.179 760 Y CB 1.454 39.617 38.460 -0.495 0.000 1.136 760 Y HN 0.276 nan 8.280 nan 0.000 0.449 761 W N 6.984 128.501 121.300 0.361 0.000 2.563 761 W HA 0.570 5.228 4.660 -0.002 0.000 0.301 761 W C -1.802 174.895 176.519 0.297 0.000 1.006 761 W CA -0.601 56.968 57.345 0.374 0.000 1.382 761 W CB 1.124 30.770 29.460 0.309 0.000 1.262 761 W HN 0.265 nan 8.180 nan 0.000 0.403 762 L N 4.409 126.031 121.223 0.664 0.000 2.307 762 L HA 0.685 5.024 4.340 -0.003 0.000 0.284 762 L C -0.501 176.646 176.870 0.462 0.000 1.023 762 L CA -0.799 54.344 54.840 0.506 0.000 0.810 762 L CB 1.682 43.992 42.059 0.419 0.000 1.231 762 L HN 0.142 nan 8.230 nan 0.000 0.423 763 V N 3.932 124.083 119.914 0.394 0.000 2.823 763 V HA 0.818 4.937 4.120 -0.003 0.000 0.312 763 V C -1.798 174.424 176.094 0.213 0.000 1.072 763 V CA -0.373 62.108 62.300 0.302 0.000 0.937 763 V CB 2.220 34.221 31.823 0.295 0.000 1.013 763 V HN 0.910 nan 8.190 nan 0.000 0.430 764 D N 5.080 125.623 120.400 0.238 0.000 2.977 764 D HA 0.403 5.042 4.640 -0.003 0.000 0.220 764 D C -1.012 175.420 176.300 0.220 0.000 1.267 764 D CA -0.426 53.698 54.000 0.207 0.000 0.884 764 D CB 1.458 42.441 40.800 0.305 0.000 1.667 764 D HN 0.490 nan 8.370 nan 0.000 0.536 768 R N 0.707 121.171 120.500 -0.059 0.000 2.548 768 R HA 0.533 4.872 4.340 -0.003 0.000 0.280 768 R C -2.402 173.931 176.300 0.055 0.000 1.061 768 R CA -0.502 55.591 56.100 -0.011 0.000 0.915 768 R CB 1.677 31.946 30.300 -0.052 0.000 1.210 768 R HN 0.844 nan 8.270 nan 0.000 0.442 769 Y N 2.239 122.500 120.300 -0.065 0.000 2.328 769 Y HA 0.221 4.770 4.550 -0.003 0.000 0.336 769 Y C -0.483 175.393 175.900 -0.040 0.000 0.960 769 Y CA -0.577 57.487 58.100 -0.060 0.000 1.134 769 Y CB 1.956 40.388 38.460 -0.046 0.000 1.166 769 Y HN 0.527 nan 8.280 nan 0.000 0.464 770 Q N 6.595 126.169 119.800 -0.376 0.000 2.553 770 Q HA 0.235 4.573 4.340 -0.003 0.000 0.221 770 Q C 0.787 176.587 176.000 -0.334 0.000 1.219 770 Q CA 0.095 55.740 55.803 -0.263 0.000 0.955 770 Q CB -0.097 28.503 28.738 -0.231 0.000 1.399 770 Q HN 0.881 nan 8.270 nan 0.000 0.551 771 I N -0.064 120.442 120.570 -0.106 0.000 2.546 771 I HA 0.052 4.220 4.170 -0.003 0.000 0.255 771 I C 0.657 176.750 176.117 -0.040 0.000 1.163 771 I CA 0.550 61.850 61.300 0.000 0.000 1.457 771 I CB -0.096 37.978 38.000 0.123 0.000 1.092 771 I HN 0.472 nan 8.210 nan 0.000 0.434 772 T N -2.088 112.431 114.554 -0.059 0.000 2.909 772 T HA 0.265 4.614 4.350 -0.003 0.000 0.299 772 T C 0.364 175.022 174.700 -0.069 0.000 1.073 772 T CA -0.611 61.453 62.100 -0.060 0.000 0.999 772 T CB 2.039 70.870 68.868 -0.062 0.000 1.098 772 T HN 0.112 nan 8.240 nan 0.000 0.477 773 D N 1.526 121.892 120.400 -0.057 0.000 2.244 773 D HA -0.127 4.512 4.640 -0.003 0.000 0.197 773 D C 0.374 176.657 176.300 -0.029 0.000 1.006 773 D CA 1.513 55.493 54.000 -0.034 0.000 0.888 773 D CB 0.111 40.900 40.800 -0.019 0.000 0.912 773 D HN 0.615 nan 8.370 nan 0.000 0.452 774 K N -0.211 120.123 120.400 -0.110 0.000 2.626 774 K HA 0.457 4.775 4.320 -0.003 0.000 0.223 774 K C -1.073 175.339 176.600 -0.314 0.000 0.992 774 K CA -0.514 55.618 56.287 -0.258 0.000 1.024 774 K CB 1.786 33.985 32.500 -0.500 0.000 1.225 774 K HN -0.084 nan 8.250 nan 0.000 0.498 775 L N 0.622 121.751 121.223 -0.156 0.000 5.396 775 L HA 0.029 4.368 4.340 -0.003 0.000 0.241 775 L C -1.740 175.122 176.870 -0.013 0.000 1.175 775 L CA 0.053 54.840 54.840 -0.088 0.000 1.003 775 L CB 0.283 42.282 42.059 -0.100 0.000 1.664 775 L HN 0.355 nan 8.230 nan 0.000 0.436 776 S N 2.512 118.231 115.700 0.033 0.000 2.687 776 S HA 0.992 5.461 4.470 -0.003 0.000 0.283 776 S C -0.079 174.545 174.600 0.040 0.000 1.170 776 S CA -0.097 58.120 58.200 0.029 0.000 1.008 776 S CB 1.785 65.004 63.200 0.033 0.000 1.026 776 S HN 1.250 nan 8.310 nan 0.000 0.541 777 A N 1.640 124.492 122.820 0.053 0.000 2.442 777 A HA 0.703 5.021 4.320 -0.003 0.000 0.284 777 A C -0.456 177.175 177.584 0.078 0.000 1.058 777 A CA -0.718 51.362 52.037 0.072 0.000 0.738 777 A CB 0.868 19.922 19.000 0.089 0.000 1.242 777 A HN 0.800 nan 8.150 nan 0.000 0.421 778 S N 0.149 115.890 115.700 0.068 0.000 2.651 778 S HA 0.894 5.362 4.470 -0.003 0.000 0.279 778 S C -1.110 173.522 174.600 0.053 0.000 1.148 778 S CA -0.905 57.319 58.200 0.039 0.000 0.837 778 S CB 1.851 65.043 63.200 -0.013 0.000 1.138 778 S HN 1.778 nan 8.310 nan 0.000 0.478 779 V N 1.237 121.137 119.914 -0.024 0.000 2.789 779 V HA 0.530 4.649 4.120 -0.003 0.000 0.300 779 V C -2.155 173.826 176.094 -0.190 0.000 1.184 779 V CA -0.551 61.672 62.300 -0.128 0.000 0.930 779 V CB 2.038 33.799 31.823 -0.103 0.000 1.041 779 V HN 0.998 nan 8.190 nan 0.000 0.430 780 N N 3.376 121.938 118.700 -0.230 0.000 2.321 780 N HA 0.680 5.418 4.740 -0.003 0.000 0.299 780 N C -1.121 174.266 175.510 -0.204 0.000 1.048 780 N CA -0.411 52.532 53.050 -0.178 0.000 0.836 780 N CB 2.497 40.912 38.487 -0.120 0.000 1.269 780 N HN 0.479 nan 8.380 nan 0.000 0.486 781 V N 2.477 122.304 119.914 -0.144 0.000 2.325 781 V HA 0.326 4.445 4.120 -0.003 0.000 0.280 781 V C 0.063 176.131 176.094 -0.043 0.000 1.016 781 V CA -0.398 61.817 62.300 -0.142 0.000 0.818 781 V CB 0.402 32.128 31.823 -0.162 0.000 1.019 781 V HN 0.746 nan 8.190 nan 0.000 0.434 782 N N 4.573 123.271 118.700 -0.004 0.000 2.331 782 N HA -0.004 4.735 4.740 -0.003 0.000 0.180 782 N C 0.879 176.455 175.510 0.110 0.000 1.019 782 N CA 0.889 53.996 53.050 0.096 0.000 0.881 782 N CB 0.159 38.723 38.487 0.128 0.000 0.972 782 N HN 0.812 nan 8.380 nan 0.000 0.435 783 N N 0.386 119.114 118.700 0.046 0.000 2.765 783 N HA 0.108 4.846 4.740 -0.003 0.000 0.277 783 N C 0.672 176.164 175.510 -0.030 0.000 1.750 783 N CA -0.319 52.768 53.050 0.063 0.000 0.827 783 N CB 0.577 39.107 38.487 0.072 0.000 1.200 783 N HN -0.182 nan 8.380 nan 0.000 0.494 784 V N 1.147 120.987 119.914 -0.124 0.000 2.256 784 V HA -0.382 3.736 4.120 -0.003 0.000 0.256 784 V C 1.439 177.296 176.094 -0.396 0.000 1.060 784 V CA 2.093 64.169 62.300 -0.372 0.000 1.081 784 V CB -0.774 30.632 31.823 -0.695 0.000 0.709 784 V HN 0.549 nan 8.190 nan 0.000 0.471 785 F N 0.363 120.336 119.950 0.039 0.000 2.802 785 F HA 0.207 4.733 4.527 -0.003 0.000 0.300 785 F C 1.166 176.966 175.800 -0.001 0.000 1.168 785 F CA 0.575 58.588 58.000 0.022 0.000 1.433 785 F CB -1.166 37.857 39.000 0.038 0.000 1.115 785 F HN 0.431 nan 8.300 nan 0.000 0.582 786 D N 1.150 121.600 120.400 0.083 0.000 2.812 786 D HA -0.273 4.365 4.640 -0.003 0.000 0.237 786 D C -0.013 176.277 176.300 -0.017 0.000 1.162 786 D CA 0.252 54.251 54.000 -0.002 0.000 0.740 786 D CB -0.641 40.147 40.800 -0.021 0.000 1.000 786 D HN 0.107 nan 8.370 nan 0.000 0.416 787 K N 1.491 121.901 120.400 0.016 0.000 2.278 787 K HA 0.222 4.541 4.320 -0.003 0.000 0.289 787 K C -0.184 176.297 176.600 -0.199 0.000 1.080 787 K CA -0.177 56.113 56.287 0.006 0.000 0.934 787 K CB 0.504 33.116 32.500 0.187 0.000 1.093 787 K HN 0.213 nan 8.250 nan 0.000 0.459 788 T N 6.011 120.436 114.554 -0.215 0.000 2.734 788 T HA 0.065 4.413 4.350 -0.003 0.000 0.269 788 T C -0.538 174.020 174.700 -0.236 0.000 0.964 788 T CA 0.084 61.983 62.100 -0.336 0.000 1.226 788 T CB -0.542 68.145 68.868 -0.301 0.000 0.910 788 T HN 0.470 nan 8.240 nan 0.000 0.534 789 Y N 3.017 123.174 120.300 -0.238 0.000 2.705 789 Y HA 0.743 5.292 4.550 -0.003 0.000 0.332 789 Y C -1.689 174.140 175.900 -0.119 0.000 1.157 789 Y CA -2.632 55.316 58.100 -0.253 0.000 1.091 789 Y CB 0.567 38.784 38.460 -0.405 0.000 1.301 789 Y HN 0.354 nan 8.280 nan 0.000 0.488 790 Y N -0.313 120.314 120.300 0.544 0.000 2.387 790 Y HA 0.449 4.998 4.550 -0.002 0.000 0.336 790 Y C 1.259 177.487 175.900 0.547 0.000 1.067 790 Y CA -0.268 58.136 58.100 0.507 0.000 1.114 790 Y CB 2.362 41.046 38.460 0.373 0.000 1.208 790 Y HN 0.906 nan 8.280 nan 0.000 0.458 791 T N 0.488 115.436 114.554 0.655 0.000 3.023 791 T HA 0.102 4.451 4.350 -0.003 0.000 0.249 791 T C -0.054 174.952 174.700 0.510 0.000 1.050 791 T CA 0.341 62.747 62.100 0.509 0.000 1.088 791 T CB -0.233 68.856 68.868 0.369 0.000 0.946 791 T HN 0.769 nan 8.240 nan 0.000 0.480 792 N N -0.477 118.394 118.700 0.286 0.000 2.331 792 N HA 0.314 5.053 4.740 -0.003 0.000 0.280 792 N C -0.368 174.871 175.510 -0.451 0.000 1.155 792 N CA -0.594 52.300 53.050 -0.261 0.000 0.822 792 N CB 1.550 39.845 38.487 -0.320 0.000 1.619 792 N HN 0.186 nan 8.380 nan 0.000 0.476 793 I N -0.188 119.789 120.570 -0.988 0.000 4.866 793 I HA 0.195 4.363 4.170 -0.003 0.000 0.325 793 I C 1.169 176.919 176.117 -0.613 0.000 1.240 793 I CA 0.071 60.906 61.300 -0.775 0.000 1.355 793 I CB 1.033 38.648 38.000 -0.642 0.000 1.395 793 I HN 0.738 nan 8.210 nan 0.000 0.479 794 G N 0.875 109.304 108.800 -0.617 0.000 4.291 794 G HA2 0.180 4.139 3.960 -0.003 0.000 0.304 794 G HA3 0.180 4.139 3.960 -0.003 0.000 0.304 794 G C -0.662 174.126 174.900 -0.186 0.000 1.264 794 G CA -0.074 44.833 45.100 -0.322 0.000 1.039 794 G HN 0.037 nan 8.290 nan 0.000 0.578 795 F N 1.142 120.875 119.950 -0.361 0.000 2.361 795 F HA 0.488 5.013 4.527 -0.002 0.000 0.364 795 F C 0.400 176.114 175.800 -0.143 0.000 1.120 795 F CA -1.818 56.012 58.000 -0.284 0.000 1.102 795 F CB 0.363 39.221 39.000 -0.236 0.000 1.183 795 F HN 0.323 nan 8.300 nan 0.000 0.476 796 Y N 2.842 122.853 120.300 -0.483 0.000 4.144 796 Y HA -0.339 4.210 4.550 -0.002 0.000 0.216 796 Y C 0.989 176.729 175.900 -0.267 0.000 1.115 796 Y CA 0.945 58.775 58.100 -0.450 0.000 1.729 796 Y CB -2.444 35.588 38.460 -0.714 0.000 1.553 796 Y HN 0.714 nan 8.280 nan 0.000 0.633 797 T N -1.076 113.435 114.554 -0.072 0.000 3.875 797 T HA 0.013 4.361 4.350 -0.003 0.000 0.381 797 T C 0.123 174.696 174.700 -0.212 0.000 0.760 797 T CA 0.716 62.755 62.100 -0.103 0.000 2.040 797 T CB -1.543 67.327 68.868 0.003 0.000 1.778 797 T HN 1.052 nan 8.240 nan 0.000 0.822 798 S N -0.904 114.632 115.700 -0.273 0.000 2.903 798 S HA 0.996 5.464 4.470 -0.003 0.000 0.314 798 S C -0.779 173.486 174.600 -0.559 0.000 1.177 798 S CA -0.314 57.665 58.200 -0.368 0.000 0.859 798 S CB 2.386 65.500 63.200 -0.143 0.000 1.265 798 S HN 1.918 nan 8.310 nan 0.000 0.584 799 A N -0.022 122.412 122.820 -0.643 0.000 2.590 799 A HA 0.760 5.079 4.320 -0.003 0.000 0.294 799 A C -1.107 176.317 177.584 -0.266 0.000 1.046 799 A CA -0.616 51.057 52.037 -0.606 0.000 0.684 799 A CB 1.058 19.477 19.000 -0.968 0.000 1.279 799 A HN 1.113 nan 8.150 nan 0.000 0.415 800 S N 0.395 116.102 115.700 0.011 0.000 2.547 800 S HA 0.682 5.150 4.470 -0.003 0.000 0.281 800 S C -0.999 173.777 174.600 0.294 0.000 1.118 800 S CA -0.367 57.949 58.200 0.193 0.000 0.947 800 S CB 0.758 64.043 63.200 0.143 0.000 1.053 800 S HN 0.520 nan 8.310 nan 0.000 0.482 801 Y N 1.412 121.970 120.300 0.431 0.000 2.262 801 Y HA 0.549 5.097 4.550 -0.002 0.000 0.368 801 Y C 1.340 177.370 175.900 0.215 0.000 1.352 801 Y CA -0.219 58.037 58.100 0.260 0.000 1.760 801 Y CB 0.297 38.826 38.460 0.115 0.000 1.627 801 Y HN 0.749 nan 8.280 nan 0.000 0.606 802 G N 0.112 109.004 108.800 0.153 0.000 2.544 802 G HA2 0.227 4.185 3.960 -0.003 0.000 0.313 802 G HA3 0.227 4.185 3.960 -0.003 0.000 0.313 802 G C -1.322 173.340 174.900 -0.397 0.000 1.316 802 G CA -0.753 44.297 45.100 -0.083 0.000 0.944 802 G HN 0.560 nan 8.290 nan 0.000 0.489 803 D N 3.368 123.729 120.400 -0.065 0.000 4.812 803 D HA -0.068 4.571 4.640 -0.003 0.000 0.206 803 D C -1.725 174.430 176.300 -0.241 0.000 1.283 803 D CA 0.467 54.423 54.000 -0.072 0.000 0.795 803 D CB 0.848 41.767 40.800 0.199 0.000 1.274 803 D HN 0.188 nan 8.370 nan 0.000 0.710 804 P HA 0.057 nan 4.420 nan 0.000 0.279 804 P C 0.252 177.567 177.300 0.024 0.000 1.239 804 P CA -0.573 62.374 63.100 -0.255 0.000 0.789 804 P CB 0.758 32.237 31.700 -0.369 0.000 0.933 805 R N 2.802 123.285 120.500 -0.029 0.000 4.217 805 R HA -0.181 4.157 4.340 -0.003 0.000 0.102 805 R C -0.171 176.086 176.300 -0.072 0.000 0.393 805 R CA 0.660 56.738 56.100 -0.036 0.000 0.769 805 R CB -0.720 29.539 30.300 -0.068 0.000 1.245 805 R HN 0.502 nan 8.270 nan 0.000 0.236 806 N N 3.534 122.202 118.700 -0.054 0.000 2.463 806 N HA 0.523 5.262 4.740 -0.003 0.000 0.270 806 N C 0.084 175.469 175.510 -0.209 0.000 1.205 806 N CA -0.179 52.796 53.050 -0.124 0.000 0.974 806 N CB 1.056 39.550 38.487 0.012 0.000 1.197 806 N HN 0.444 nan 8.380 nan 0.000 0.504 810 S N -0.003 115.803 115.700 0.177 0.000 2.638 810 S HA 0.919 5.388 4.470 -0.003 0.000 0.274 810 S C -1.450 173.202 174.600 0.086 0.000 1.157 810 S CA -0.133 58.128 58.200 0.101 0.000 0.826 810 S CB 1.994 65.226 63.200 0.053 0.000 1.139 810 S HN 0.995 nan 8.310 nan 0.000 0.474 811 T N 0.667 115.263 114.554 0.070 0.000 2.993 811 T HA 0.695 5.043 4.350 -0.003 0.000 0.312 811 T C -0.567 174.174 174.700 0.067 0.000 1.115 811 T CA -0.833 61.303 62.100 0.060 0.000 1.027 811 T CB 1.745 70.643 68.868 0.050 0.000 1.116 811 T HN 0.567 nan 8.240 nan 0.000 0.464 812 R N 1.187 121.728 120.500 0.068 0.000 2.527 812 R HA 0.599 4.937 4.340 -0.003 0.000 0.236 812 R C 0.395 176.808 176.300 0.188 0.000 1.257 812 R CA -0.898 55.267 56.100 0.109 0.000 1.088 812 R CB 0.145 30.522 30.300 0.129 0.000 1.396 812 R HN 0.831 nan 8.270 nan 0.000 0.571 813 W N 0.652 121.961 121.300 0.016 0.000 1.992 813 W HA 0.271 4.930 4.660 -0.002 0.000 0.360 813 W C -0.114 176.480 176.519 0.125 0.000 1.369 813 W CA 0.174 57.581 57.345 0.104 0.000 1.403 813 W CB -0.171 29.390 29.460 0.169 0.000 1.215 813 W HN 0.737 nan 8.180 nan 0.000 0.643 814 D N -0.771 119.641 120.400 0.021 0.000 5.113 814 D HA -0.199 4.439 4.640 -0.003 0.000 0.140 814 D C -1.147 175.259 176.300 0.178 0.000 0.607 814 D CA 1.329 55.176 54.000 -0.255 0.000 1.165 814 D CB -1.329 39.028 40.800 -0.739 0.000 0.819 814 D HN 0.322 nan 8.370 nan 0.000 0.572 815 F N 0.000 119.867 119.950 -0.138 0.000 2.286 815 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 815 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 815 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 815 F HN 0.000 nan 8.300 nan 0.000 0.574