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 3nqb_1_B DATA FIRST_RESID 8 DATA SEQUENCE AEPADLNDDT LRARAVAAAR GDQRFDVLIT GGTLVDVVTG ELRPADIGIV DATA SEQUENCE GALIASVHEP ASRRDAAQVI DAGGAYVSPG LIDTHXHIES SXITPAAYAA DATA SEQUENCE AVVARGVTTI VWDPHEFGNV HGVDGVRWAA KAIENLPLRA ILLAPSCVPS DATA SEQUENCE APGLERGGAD FDAAILADLL SWPEIGGIAE IXNXRGVIER DPRXSGIVQA DATA SEQUENCE GLAAEKLVCG HARGLKNADL NAFXAAGVSS DHELVSGEDL XAKLRAGLTI DATA SEQUENCE ELRGSHDHLL PEFVAALNTL GHLPQTVTLC TDDVFPDDLL QGGGLDDVVR DATA SEQUENCE RLVRYGLKPE WALRAATLNA AQRLGRSDLG LIAAGRRADI VVFEDLNGFS DATA SEQUENCE ARHVLASGRA VAEGGRXLVD IPTCDTTVLK GSXKLPLRXA NDFLVKSQGA DATA SEQUENCE KVRLATIDRP RFTQWGETEA DVKDGFVVPP EGATXISVTH RHGXAEPTTK DATA SEQUENCE TGFLTGWGRW NGAFATTVSH DSHNLTVFGG NAGDXALAAN AVIGTGGGXA DATA SEQUENCE VASEGKVTAI LPLPLSGLVS DAPLEEVARA FEDLREAVGK VVEWQPPYLV DATA SEQUENCE FKACFGATLA CNIGPHQTDX GIADVLTGKV XESPVIE 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.587 177.584 0.006 0.000 1.274 8 A CA 0.000 52.037 52.037 0.001 0.000 0.836 8 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 9 E N 3.045 123.251 120.200 0.010 0.000 2.212 9 E HA 0.574 4.921 4.350 -0.004 0.000 0.268 9 E C -2.104 174.505 176.600 0.015 0.000 0.902 9 E CA -1.724 54.684 56.400 0.013 0.000 0.779 9 E CB 2.202 31.912 29.700 0.016 0.000 1.172 9 E HN 0.448 nan 8.360 nan 0.000 0.409 10 P HA 0.217 nan 4.420 nan 0.000 0.259 10 P C 0.483 177.790 177.300 0.011 0.000 1.530 10 P CA 0.002 63.110 63.100 0.013 0.000 1.022 10 P CB 0.273 31.982 31.700 0.015 0.000 1.514 11 A N 1.785 124.611 122.820 0.009 0.000 2.019 11 A HA -0.186 4.131 4.320 -0.004 0.000 0.219 11 A C 1.949 179.537 177.584 0.007 0.000 1.164 11 A CA 1.691 53.732 52.037 0.008 0.000 0.644 11 A CB -0.850 18.153 19.000 0.006 0.000 0.805 11 A HN 0.350 nan 8.150 nan 0.000 0.449 12 D N 0.655 121.059 120.400 0.008 0.000 2.221 12 D HA -0.185 4.453 4.640 -0.004 0.000 0.204 12 D C 1.581 177.887 176.300 0.010 0.000 0.982 12 D CA 1.082 55.087 54.000 0.007 0.000 0.857 12 D CB -0.633 40.171 40.800 0.007 0.000 0.934 12 D HN 0.511 nan 8.370 nan 0.000 0.475 13 L N -0.381 120.849 121.223 0.012 0.000 2.478 13 L HA 0.029 4.367 4.340 -0.004 0.000 0.223 13 L C 1.283 178.162 176.870 0.014 0.000 1.140 13 L CA 0.467 55.315 54.840 0.014 0.000 0.842 13 L CB -0.330 41.738 42.059 0.016 0.000 0.953 13 L HN -0.054 nan 8.230 nan 0.000 0.452 14 N N -0.466 118.241 118.700 0.011 0.000 2.236 14 N HA -0.009 4.729 4.740 -0.004 0.000 0.196 14 N C 0.144 175.659 175.510 0.008 0.000 1.114 14 N CA 0.049 53.105 53.050 0.010 0.000 0.859 14 N CB -0.007 38.485 38.487 0.009 0.000 0.982 14 N HN 0.271 nan 8.380 nan 0.000 0.493 15 D N 0.480 120.885 120.400 0.008 0.000 2.488 15 D HA -0.084 4.554 4.640 -0.004 0.000 0.238 15 D C 1.071 177.375 176.300 0.006 0.000 1.138 15 D CA 0.110 54.114 54.000 0.006 0.000 0.873 15 D CB 0.849 41.652 40.800 0.006 0.000 1.183 15 D HN -0.016 nan 8.370 nan 0.000 0.458 16 D N 1.500 121.903 120.400 0.004 0.000 2.123 16 D HA -0.213 4.425 4.640 -0.004 0.000 0.196 16 D C 1.802 178.104 176.300 0.003 0.000 0.992 16 D CA 1.904 55.907 54.000 0.004 0.000 0.833 16 D CB -0.108 40.693 40.800 0.002 0.000 0.954 16 D HN 0.466 nan 8.370 nan 0.000 0.455 17 T N -1.443 113.112 114.554 0.003 0.000 3.014 17 T HA -0.057 4.291 4.350 -0.004 0.000 0.263 17 T C 1.918 176.620 174.700 0.004 0.000 1.078 17 T CA 0.846 62.947 62.100 0.001 0.000 1.135 17 T CB -0.384 68.484 68.868 -0.001 0.000 0.895 17 T HN 0.143 nan 8.240 nan 0.000 0.480 18 L N 1.108 122.336 121.223 0.007 0.000 2.027 18 L HA 0.178 4.516 4.340 -0.004 0.000 0.206 18 L C 2.657 179.536 176.870 0.016 0.000 1.074 18 L CA 1.624 56.472 54.840 0.012 0.000 0.745 18 L CB -0.522 41.546 42.059 0.014 0.000 0.898 18 L HN 0.066 nan 8.230 nan 0.000 0.433 19 R N -0.113 120.395 120.500 0.014 0.000 2.092 19 R HA 0.009 4.347 4.340 -0.004 0.000 0.231 19 R C 2.209 178.516 176.300 0.012 0.000 1.119 19 R CA 1.238 57.347 56.100 0.016 0.000 0.970 19 R CB -1.028 29.280 30.300 0.014 0.000 0.864 19 R HN 0.545 nan 8.270 nan 0.000 0.440 20 A N 0.980 123.804 122.820 0.006 0.000 1.902 20 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 20 A C 2.275 179.857 177.584 -0.005 0.000 1.181 20 A CA 1.506 53.543 52.037 -0.000 0.000 0.623 20 A CB -0.450 18.548 19.000 -0.004 0.000 0.818 20 A HN 0.215 nan 8.150 nan 0.000 0.443 21 R N -0.602 119.896 120.500 -0.003 0.000 2.081 21 R HA -0.072 4.266 4.340 -0.004 0.000 0.235 21 R C 2.328 178.627 176.300 -0.002 0.000 1.131 21 R CA 1.320 57.414 56.100 -0.009 0.000 0.960 21 R CB -0.370 29.927 30.300 -0.005 0.000 0.856 21 R HN 0.469 nan 8.270 nan 0.000 0.436 22 A N -0.029 122.805 122.820 0.023 0.000 1.902 22 A HA -0.108 4.210 4.320 -0.004 0.000 0.217 22 A C 2.218 179.827 177.584 0.043 0.000 1.181 22 A CA 1.498 53.568 52.037 0.054 0.000 0.623 22 A CB -0.497 18.542 19.000 0.064 0.000 0.818 22 A HN 0.216 nan 8.150 nan 0.000 0.443 23 V N -0.223 119.704 119.914 0.022 0.000 2.307 23 V HA -0.234 3.884 4.120 -0.004 0.000 0.245 23 V C 3.066 179.152 176.094 -0.012 0.000 1.045 23 V CA 1.918 64.227 62.300 0.014 0.000 1.024 23 V CB -1.155 30.674 31.823 0.010 0.000 0.651 23 V HN 0.618 nan 8.190 nan 0.000 0.449 24 A N -0.059 122.742 122.820 -0.032 0.000 1.902 24 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 24 A C 2.427 179.941 177.584 -0.116 0.000 1.181 24 A CA 2.168 54.168 52.037 -0.062 0.000 0.623 24 A CB -0.815 18.148 19.000 -0.060 0.000 0.818 24 A HN 0.571 nan 8.150 nan 0.000 0.443 25 A N -0.095 122.634 122.820 -0.151 0.000 1.877 25 A HA 0.135 4.453 4.320 -0.004 0.000 0.216 25 A C 2.536 179.930 177.584 -0.317 0.000 1.186 25 A CA 2.236 54.059 52.037 -0.357 0.000 0.620 25 A CB -1.127 17.614 19.000 -0.433 0.000 0.822 25 A HN 1.120 nan 8.150 nan 0.000 0.443 26 A N -0.517 122.283 122.820 -0.033 0.000 1.908 26 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 26 A C 2.235 179.828 177.584 0.015 0.000 1.181 26 A CA 1.851 53.949 52.037 0.102 0.000 0.627 26 A CB -0.493 18.583 19.000 0.126 0.000 0.818 26 A HN 0.521 nan 8.150 nan 0.000 0.445 27 R N -1.583 118.900 120.500 -0.029 0.000 2.193 27 R HA -0.007 4.331 4.340 -0.004 0.000 0.229 27 R C 1.391 177.650 176.300 -0.069 0.000 1.110 27 R CA 1.034 57.112 56.100 -0.037 0.000 0.988 27 R CB -0.233 30.044 30.300 -0.039 0.000 0.871 27 R HN 0.818 nan 8.270 nan 0.000 0.458 28 G N -0.439 108.284 108.800 -0.129 0.000 2.159 28 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.227 28 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.227 28 G C 0.193 175.010 174.900 -0.138 0.000 0.986 28 G CA 0.337 45.346 45.100 -0.151 0.000 0.651 28 G HN 0.363 nan 8.290 nan 0.000 0.523 29 D N 0.216 120.540 120.400 -0.127 0.000 2.348 29 D HA 0.175 4.813 4.640 -0.004 0.000 0.211 29 D C 1.281 177.512 176.300 -0.115 0.000 0.998 29 D CA 0.952 54.892 54.000 -0.100 0.000 0.873 29 D CB 0.384 41.140 40.800 -0.073 0.000 0.925 29 D HN 0.633 nan 8.370 nan 0.000 0.524 30 Q N -0.331 119.369 119.800 -0.167 0.000 2.501 30 Q HA 0.368 4.705 4.340 -0.004 0.000 0.288 30 Q C -0.459 175.380 176.000 -0.269 0.000 1.051 30 Q CA -0.989 54.714 55.803 -0.167 0.000 0.788 30 Q CB 2.895 31.553 28.738 -0.133 0.000 1.469 30 Q HN 0.027 nan 8.270 nan 0.000 0.416 31 R N -0.112 120.261 120.500 -0.211 0.000 2.615 31 R HA 0.403 4.741 4.340 -0.004 0.000 0.270 31 R C -0.899 175.221 176.300 -0.301 0.000 1.081 31 R CA -0.385 55.566 56.100 -0.249 0.000 1.154 31 R CB 0.343 30.588 30.300 -0.092 0.000 1.063 31 R HN 0.261 nan 8.270 nan 0.000 0.519 32 F N 0.832 120.779 119.950 -0.005 0.000 2.410 32 F HA 0.075 4.601 4.527 -0.002 0.000 0.334 32 F C 1.406 177.207 175.800 0.001 0.000 1.134 32 F CA -0.208 57.795 58.000 0.005 0.000 1.227 32 F CB 0.484 39.496 39.000 0.020 0.000 1.194 32 F HN 0.599 nan 8.300 nan 0.000 0.571 33 D N 0.488 121.013 120.400 0.209 0.000 2.123 33 D HA -0.019 4.619 4.640 -0.004 0.000 0.200 33 D C 0.116 176.477 176.300 0.100 0.000 0.976 33 D CA 1.399 55.467 54.000 0.114 0.000 0.831 33 D CB 0.175 41.021 40.800 0.077 0.000 0.974 33 D HN 0.062 nan 8.370 nan 0.000 0.469 34 V N 0.998 120.977 119.914 0.108 0.000 2.709 34 V HA 0.369 4.487 4.120 -0.004 0.000 0.308 34 V C -0.384 175.696 176.094 -0.022 0.000 1.062 34 V CA -0.758 61.558 62.300 0.027 0.000 0.901 34 V CB 2.791 34.600 31.823 -0.023 0.000 1.003 34 V HN -0.093 nan 8.190 nan 0.000 0.425 35 L N 4.898 126.098 121.223 -0.039 0.000 2.341 35 L HA 0.614 4.952 4.340 -0.004 0.000 0.278 35 L C -0.733 176.066 176.870 -0.119 0.000 1.005 35 L CA -0.422 54.357 54.840 -0.103 0.000 0.818 35 L CB 1.890 43.941 42.059 -0.013 0.000 1.259 35 L HN 0.504 nan 8.230 nan 0.000 0.418 36 I N 2.868 123.342 120.570 -0.160 0.000 2.312 36 I HA 0.339 4.507 4.170 -0.004 0.000 0.290 36 I C 0.107 176.145 176.117 -0.132 0.000 1.008 36 I CA -0.266 60.943 61.300 -0.152 0.000 1.226 36 I CB 1.432 39.338 38.000 -0.157 0.000 1.371 36 I HN 0.572 nan 8.210 nan 0.000 0.468 37 T N 0.758 115.255 114.554 -0.094 0.000 2.908 37 T HA 0.663 5.011 4.350 -0.004 0.000 0.290 37 T C 0.847 175.512 174.700 -0.058 0.000 1.034 37 T CA -0.057 62.004 62.100 -0.065 0.000 1.010 37 T CB 1.989 70.840 68.868 -0.027 0.000 1.068 37 T HN 0.936 nan 8.240 nan 0.000 0.481 38 G N 0.639 109.407 108.800 -0.053 0.000 2.234 38 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.260 38 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.260 38 G C 0.559 175.411 174.900 -0.079 0.000 0.987 38 G CA 0.162 45.230 45.100 -0.053 0.000 0.625 38 G HN 1.356 nan 8.290 nan 0.000 0.532 39 G N -0.764 107.983 108.800 -0.089 0.000 2.562 39 G HA2 0.539 4.497 3.960 -0.004 0.000 0.275 39 G HA3 0.539 4.497 3.960 -0.004 0.000 0.275 39 G C -0.128 174.692 174.900 -0.134 0.000 1.196 39 G CA 0.610 45.640 45.100 -0.117 0.000 0.908 39 G HN 0.542 nan 8.290 nan 0.000 0.524 40 T N 1.012 115.442 114.554 -0.206 0.000 2.743 40 T HA 0.307 4.655 4.350 -0.004 0.000 0.292 40 T C -0.067 174.633 174.700 0.001 0.000 0.972 40 T CA -0.239 61.774 62.100 -0.144 0.000 0.967 40 T CB 1.156 69.841 68.868 -0.304 0.000 0.926 40 T HN 0.404 nan 8.240 nan 0.000 0.459 41 L N 5.683 126.925 121.223 0.031 0.000 2.331 41 L HA 0.500 4.838 4.340 -0.004 0.000 0.278 41 L C 0.108 177.059 176.870 0.134 0.000 1.106 41 L CA -0.333 54.547 54.840 0.066 0.000 0.824 41 L CB 0.837 42.906 42.059 0.017 0.000 1.142 41 L HN 0.432 nan 8.230 nan 0.000 0.443 42 V N 5.849 125.868 119.914 0.175 0.000 2.338 42 V HA 0.205 4.323 4.120 -0.004 0.000 0.255 42 V C -0.098 176.070 176.094 0.123 0.000 1.082 42 V CA -0.507 61.897 62.300 0.172 0.000 0.951 42 V CB 0.234 32.184 31.823 0.212 0.000 1.102 42 V HN 0.891 nan 8.190 nan 0.000 0.489 43 D N 5.167 125.628 120.400 0.101 0.000 2.383 43 D HA 0.043 4.681 4.640 -0.004 0.000 0.245 43 D C 1.211 177.561 176.300 0.084 0.000 1.263 43 D CA 0.344 54.390 54.000 0.077 0.000 0.936 43 D CB 1.534 42.373 40.800 0.063 0.000 1.053 43 D HN 0.602 nan 8.370 nan 0.000 0.507 44 V N 2.142 122.105 119.914 0.081 0.000 3.217 44 V HA -0.086 4.032 4.120 -0.004 0.000 0.264 44 V C 1.858 177.989 176.094 0.062 0.000 1.135 44 V CA 0.445 62.795 62.300 0.084 0.000 1.142 44 V CB -0.294 31.578 31.823 0.083 0.000 0.754 44 V HN 0.322 nan 8.190 nan 0.000 0.484 45 V N 2.267 122.211 119.914 0.051 0.000 2.302 45 V HA -0.151 3.967 4.120 -0.004 0.000 0.243 45 V C 2.928 179.047 176.094 0.041 0.000 1.036 45 V CA 2.620 64.943 62.300 0.037 0.000 1.020 45 V CB -0.671 31.170 31.823 0.030 0.000 0.657 45 V HN 0.785 nan 8.190 nan 0.000 0.453 46 T N -2.704 111.880 114.554 0.051 0.000 3.067 46 T HA 0.246 4.594 4.350 -0.004 0.000 0.257 46 T C 1.548 176.295 174.700 0.078 0.000 1.105 46 T CA 1.008 63.141 62.100 0.055 0.000 1.104 46 T CB 0.538 69.436 68.868 0.050 0.000 0.925 46 T HN 1.023 nan 8.240 nan 0.000 0.498 47 G N 1.144 110.003 108.800 0.098 0.000 2.143 47 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.249 47 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.249 47 G C -0.301 174.671 174.900 0.121 0.000 0.981 47 G CA 0.113 45.295 45.100 0.137 0.000 0.665 47 G HN 0.676 nan 8.290 nan 0.000 0.528 48 E N -0.458 119.800 120.200 0.098 0.000 2.242 48 E HA 0.631 4.979 4.350 -0.004 0.000 0.275 48 E C 0.201 176.862 176.600 0.101 0.000 1.002 48 E CA -0.774 55.679 56.400 0.088 0.000 0.841 48 E CB 1.291 31.032 29.700 0.069 0.000 1.109 48 E HN 0.273 nan 8.360 nan 0.000 0.394 49 L N 3.578 124.866 121.223 0.108 0.000 2.262 49 L HA 0.475 4.813 4.340 -0.004 0.000 0.288 49 L C -0.070 176.861 176.870 0.101 0.000 1.035 49 L CA -0.546 54.381 54.840 0.146 0.000 0.820 49 L CB 0.133 42.318 42.059 0.210 0.000 1.204 49 L HN 0.426 nan 8.230 nan 0.000 0.424 50 R N 2.524 123.069 120.500 0.075 0.000 2.621 50 R HA 0.676 5.014 4.340 -0.004 0.000 0.284 50 R C -3.098 173.210 176.300 0.014 0.000 0.998 50 R CA -2.134 53.991 56.100 0.041 0.000 0.895 50 R CB 1.461 31.783 30.300 0.037 0.000 1.195 50 R HN 0.122 nan 8.270 nan 0.000 0.450 51 P HA 0.229 nan 4.420 nan 0.000 0.271 51 P C -1.196 176.082 177.300 -0.037 0.000 1.216 51 P CA -0.099 62.983 63.100 -0.030 0.000 0.771 51 P CB 1.332 33.015 31.700 -0.027 0.000 0.864 52 A N 2.378 125.160 122.820 -0.064 0.000 2.604 52 A HA 0.582 4.900 4.320 -0.004 0.000 0.295 52 A C -1.472 176.013 177.584 -0.165 0.000 1.067 52 A CA -0.608 51.367 52.037 -0.103 0.000 0.683 52 A CB 1.128 20.069 19.000 -0.100 0.000 1.281 52 A HN 0.362 nan 8.150 nan 0.000 0.407 53 D N 0.693 120.924 120.400 -0.281 0.000 2.217 53 D HA 0.654 5.292 4.640 -0.004 0.000 0.248 53 D C -0.435 175.460 176.300 -0.675 0.000 1.008 53 D CA -0.021 53.744 54.000 -0.391 0.000 0.914 53 D CB 1.377 42.016 40.800 -0.268 0.000 1.182 53 D HN 0.302 nan 8.370 nan 0.000 0.451 54 I N 0.712 121.003 120.570 -0.465 0.000 2.406 54 I HA 0.472 4.640 4.170 -0.004 0.000 0.290 54 I C 0.673 176.520 176.117 -0.451 0.000 0.999 54 I CA -0.881 60.173 61.300 -0.411 0.000 1.124 54 I CB 1.034 38.889 38.000 -0.241 0.000 1.289 54 I HN 0.255 nan 8.210 nan 0.000 0.441 55 G N 6.401 114.856 108.800 -0.575 0.000 2.416 55 G HA2 0.775 4.733 3.960 -0.004 0.000 0.324 55 G HA3 0.775 4.733 3.960 -0.004 0.000 0.324 55 G C -0.958 173.639 174.900 -0.504 0.000 1.194 55 G CA -0.344 44.058 45.100 -1.163 0.000 0.922 55 G HN 0.448 nan 8.290 nan 0.000 0.467 56 I N 1.510 121.946 120.570 -0.223 0.000 2.498 56 I HA 0.398 4.566 4.170 -0.004 0.000 0.290 56 I C -0.664 175.553 176.117 0.168 0.000 1.032 56 I CA -0.947 60.361 61.300 0.013 0.000 1.073 56 I CB 2.727 40.707 38.000 -0.033 0.000 1.251 56 I HN 0.142 nan 8.210 nan 0.000 0.426 57 V N 5.702 125.706 119.914 0.149 0.000 2.483 57 V HA 0.705 4.823 4.120 -0.004 0.000 0.297 57 V C 0.749 176.884 176.094 0.068 0.000 1.027 57 V CA -0.022 62.354 62.300 0.125 0.000 0.855 57 V CB 0.855 32.757 31.823 0.132 0.000 0.995 57 V HN 1.077 nan 8.190 nan 0.000 0.424 58 G N 4.883 113.713 108.800 0.050 0.000 2.614 58 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.303 58 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.303 58 G C 1.083 176.000 174.900 0.028 0.000 1.270 58 G CA 0.614 45.734 45.100 0.032 0.000 0.988 58 G HN 1.658 nan 8.290 nan 0.000 0.551 59 A N -0.564 122.270 122.820 0.023 0.000 2.206 59 A HA 0.555 4.873 4.320 -0.004 0.000 0.211 59 A C 1.264 178.860 177.584 0.020 0.000 1.158 59 A CA 1.049 53.096 52.037 0.018 0.000 0.761 59 A CB -0.163 18.846 19.000 0.015 0.000 0.801 59 A HN 0.644 nan 8.150 nan 0.000 0.473 60 L N 0.240 121.481 121.223 0.029 0.000 2.325 60 L HA 0.405 4.743 4.340 -0.004 0.000 0.279 60 L C -0.410 176.479 176.870 0.033 0.000 1.054 60 L CA -0.694 54.165 54.840 0.033 0.000 0.804 60 L CB 1.744 43.829 42.059 0.044 0.000 1.200 60 L HN 0.163 nan 8.230 nan 0.000 0.436 61 I N 2.601 123.183 120.570 0.020 0.000 2.452 61 I HA 0.052 4.220 4.170 -0.004 0.000 0.287 61 I C 0.951 177.094 176.117 0.044 0.000 1.079 61 I CA 0.321 61.626 61.300 0.008 0.000 1.387 61 I CB 1.454 39.448 38.000 -0.010 0.000 1.404 61 I HN 0.771 nan 8.210 nan 0.000 0.522 62 A N 4.330 127.199 122.820 0.082 0.000 2.197 62 A HA 0.258 4.576 4.320 -0.004 0.000 0.210 62 A C 0.795 178.492 177.584 0.188 0.000 1.180 62 A CA 0.251 52.389 52.037 0.168 0.000 0.846 62 A CB 0.366 19.549 19.000 0.306 0.000 0.884 62 A HN 0.591 nan 8.150 nan 0.000 0.487 63 S N -1.104 114.665 115.700 0.116 0.000 2.548 63 S HA 0.509 4.976 4.470 -0.004 0.000 0.278 63 S C -1.887 172.732 174.600 0.031 0.000 1.150 63 S CA -0.346 57.952 58.200 0.163 0.000 0.907 63 S CB 1.543 64.983 63.200 0.399 0.000 1.108 63 S HN 0.351 nan 8.310 nan 0.000 0.459 64 V N 5.880 125.815 119.914 0.035 0.000 2.409 64 V HA 0.620 4.738 4.120 -0.004 0.000 0.290 64 V C -0.637 175.430 176.094 -0.044 0.000 1.017 64 V CA -0.521 61.710 62.300 -0.115 0.000 0.841 64 V CB 0.875 32.657 31.823 -0.068 0.000 1.003 64 V HN 1.045 nan 8.190 nan 0.000 0.426 65 H N 0.846 119.902 119.070 -0.024 0.000 2.960 65 H HA 0.673 5.228 4.556 -0.002 0.000 0.338 65 H C -0.315 175.012 175.328 -0.001 0.000 1.261 65 H CA -1.124 54.926 56.048 0.004 0.000 1.136 65 H CB 0.948 30.729 29.762 0.032 0.000 1.875 65 H HN 0.516 nan 8.280 nan 0.000 0.550 66 E N 1.424 121.742 120.200 0.197 0.000 2.502 66 E HA 0.075 4.423 4.350 -0.004 0.000 0.261 66 E C -2.116 174.560 176.600 0.127 0.000 0.974 66 E CA -1.503 54.965 56.400 0.113 0.000 0.936 66 E CB 0.167 29.923 29.700 0.093 0.000 0.926 66 E HN 0.409 nan 8.360 nan 0.000 0.459 67 P HA -0.063 nan 4.420 nan 0.000 0.264 67 P C -0.487 176.852 177.300 0.065 0.000 1.183 67 P CA 1.311 64.432 63.100 0.036 0.000 0.763 67 P CB 0.678 32.379 31.700 0.002 0.000 0.807 68 A N 2.403 125.267 122.820 0.073 0.000 2.861 68 A HA -0.249 4.069 4.320 -0.004 0.000 0.261 68 A C 1.674 179.300 177.584 0.070 0.000 1.351 68 A CA 1.665 53.740 52.037 0.064 0.000 0.904 68 A CB -2.700 16.320 19.000 0.034 0.000 1.076 68 A HN 0.588 nan 8.150 nan 0.000 0.729 69 S N -1.436 114.325 115.700 0.102 0.000 2.496 69 S HA 0.244 4.712 4.470 -0.004 0.000 0.224 69 S C 0.807 175.413 174.600 0.010 0.000 0.996 69 S CA 0.441 58.673 58.200 0.054 0.000 0.927 69 S CB 0.227 63.462 63.200 0.058 0.000 0.774 69 S HN 0.615 nan 8.310 nan 0.000 0.524 70 R N 0.822 121.343 120.500 0.036 0.000 2.628 70 R HA 0.506 4.844 4.340 -0.004 0.000 0.288 70 R C -0.052 176.309 176.300 0.102 0.000 0.980 70 R CA -0.364 55.763 56.100 0.044 0.000 0.891 70 R CB 1.495 31.814 30.300 0.031 0.000 1.188 70 R HN 0.313 nan 8.270 nan 0.000 0.450 71 R N -0.457 120.092 120.500 0.082 0.000 2.541 71 R HA 0.118 4.456 4.340 -0.004 0.000 0.332 71 R C -0.284 176.062 176.300 0.076 0.000 0.951 71 R CA -0.478 55.663 56.100 0.068 0.000 1.136 71 R CB 0.639 30.962 30.300 0.039 0.000 1.449 71 R HN 0.327 nan 8.270 nan 0.000 0.531 72 D N 2.551 123.006 120.400 0.092 0.000 2.669 72 D HA 0.165 4.803 4.640 -0.004 0.000 0.229 72 D C -0.843 175.537 176.300 0.133 0.000 1.092 72 D CA 0.329 54.371 54.000 0.071 0.000 1.175 72 D CB -0.034 40.771 40.800 0.009 0.000 1.133 72 D HN 0.340 nan 8.370 nan 0.000 0.471 73 A N 0.614 123.500 122.820 0.109 0.000 2.574 73 A HA 0.646 4.964 4.320 -0.004 0.000 0.297 73 A C 0.812 178.437 177.584 0.069 0.000 1.062 73 A CA -0.123 51.991 52.037 0.129 0.000 0.686 73 A CB 1.114 20.218 19.000 0.174 0.000 1.285 73 A HN 0.168 nan 8.150 nan 0.000 0.403 74 A N 0.253 123.110 122.820 0.062 0.000 1.969 74 A HA 0.173 4.491 4.320 -0.004 0.000 0.218 74 A C 0.965 178.565 177.584 0.028 0.000 1.169 74 A CA 2.060 54.118 52.037 0.036 0.000 0.635 74 A CB -0.148 18.871 19.000 0.031 0.000 0.810 74 A HN 0.983 nan 8.150 nan 0.000 0.445 75 Q N -0.769 119.049 119.800 0.030 0.000 2.315 75 Q HA 0.556 4.894 4.340 -0.004 0.000 0.273 75 Q C -2.161 173.839 176.000 -0.000 0.000 1.053 75 Q CA -0.560 55.249 55.803 0.009 0.000 0.817 75 Q CB 2.230 30.967 28.738 -0.002 0.000 1.326 75 Q HN 0.057 nan 8.270 nan 0.000 0.423 76 V N 5.110 125.017 119.914 -0.012 0.000 2.459 76 V HA 0.521 4.638 4.120 -0.004 0.000 0.295 76 V C -0.278 175.772 176.094 -0.073 0.000 1.029 76 V CA -0.524 61.759 62.300 -0.030 0.000 0.874 76 V CB 1.618 33.437 31.823 -0.008 0.000 0.985 76 V HN 0.716 nan 8.190 nan 0.000 0.438 77 I N 3.472 123.964 120.570 -0.130 0.000 2.406 77 I HA 0.350 4.518 4.170 -0.004 0.000 0.290 77 I C -0.647 175.343 176.117 -0.213 0.000 0.999 77 I CA -0.480 60.666 61.300 -0.257 0.000 1.124 77 I CB 1.946 39.701 38.000 -0.409 0.000 1.289 77 I HN 0.581 nan 8.210 nan 0.000 0.441 78 D N 5.307 125.631 120.400 -0.127 0.000 2.295 78 D HA 0.425 5.063 4.640 -0.004 0.000 0.248 78 D C 0.321 176.656 176.300 0.059 0.000 1.154 78 D CA -0.144 53.851 54.000 -0.009 0.000 0.857 78 D CB 1.710 42.536 40.800 0.045 0.000 1.117 78 D HN 0.613 nan 8.370 nan 0.000 0.468 79 A N 3.339 126.162 122.820 0.005 0.000 2.503 79 A HA 0.462 4.780 4.320 -0.004 0.000 0.263 79 A C 1.091 178.661 177.584 -0.023 0.000 1.258 79 A CA -0.040 52.008 52.037 0.018 0.000 0.936 79 A CB -0.122 18.863 19.000 -0.024 0.000 1.070 79 A HN 0.588 nan 8.150 nan 0.000 0.522 80 G N -0.897 107.892 108.800 -0.019 0.000 2.265 80 G HA2 0.435 4.393 3.960 -0.004 0.000 0.240 80 G HA3 0.435 4.393 3.960 -0.004 0.000 0.240 80 G C 1.226 176.095 174.900 -0.051 0.000 1.270 80 G CA 0.394 45.470 45.100 -0.040 0.000 0.901 80 G HN 1.544 nan 8.290 nan 0.000 0.507 81 G N 0.232 108.978 108.800 -0.090 0.000 2.162 81 G HA2 0.164 4.122 3.960 -0.004 0.000 0.260 81 G HA3 0.164 4.122 3.960 -0.004 0.000 0.260 81 G C 0.546 175.362 174.900 -0.140 0.000 0.976 81 G CA 1.059 46.100 45.100 -0.099 0.000 0.655 81 G HN 1.996 nan 8.290 nan 0.000 0.533 82 A N -1.322 121.384 122.820 -0.190 0.000 2.475 82 A HA 0.936 5.254 4.320 -0.004 0.000 0.281 82 A C -1.039 176.346 177.584 -0.333 0.000 1.263 82 A CA -0.895 51.062 52.037 -0.134 0.000 0.776 82 A CB 1.073 20.082 19.000 0.014 0.000 1.347 82 A HN 0.739 nan 8.150 nan 0.000 0.443 83 Y N -1.099 119.245 120.300 0.073 0.000 2.446 83 Y HA 0.543 5.087 4.550 -0.011 0.000 0.345 83 Y C -0.245 175.713 175.900 0.097 0.000 0.984 83 Y CA -0.680 57.476 58.100 0.093 0.000 1.058 83 Y CB 2.383 40.921 38.460 0.130 0.000 1.220 83 Y HN 0.347 nan 8.280 nan 0.000 0.455 84 V N 2.611 122.644 119.914 0.197 0.000 2.384 84 V HA 0.557 4.675 4.120 -0.004 0.000 0.287 84 V C -0.386 175.781 176.094 0.122 0.000 1.020 84 V CA -0.402 61.953 62.300 0.092 0.000 0.850 84 V CB 1.379 33.212 31.823 0.017 0.000 0.987 84 V HN 0.784 nan 8.190 nan 0.000 0.436 85 S N 6.485 122.230 115.700 0.074 0.000 2.599 85 S HA 0.768 5.236 4.470 -0.004 0.000 0.287 85 S C -2.952 171.678 174.600 0.050 0.000 1.105 85 S CA -1.730 56.545 58.200 0.126 0.000 0.899 85 S CB 2.550 65.932 63.200 0.304 0.000 1.100 85 S HN 0.459 nan 8.310 nan 0.000 0.482 86 P HA 0.236 nan 4.420 nan 0.000 0.272 86 P C 0.056 177.384 177.300 0.047 0.000 1.223 86 P CA 0.019 63.148 63.100 0.047 0.000 0.784 86 P CB 0.062 31.797 31.700 0.058 0.000 0.923 87 G N 2.321 111.133 108.800 0.020 0.000 2.484 87 G HA2 0.183 4.140 3.960 -0.004 0.000 0.235 87 G HA3 0.183 4.140 3.960 -0.004 0.000 0.235 87 G C -0.251 174.685 174.900 0.060 0.000 1.282 87 G CA -0.469 44.645 45.100 0.023 0.000 0.857 87 G HN 0.406 nan 8.290 nan 0.000 0.571 88 L N 0.852 122.121 121.223 0.078 0.000 2.371 88 L HA 0.412 4.750 4.340 -0.004 0.000 0.272 88 L C 0.263 177.170 176.870 0.062 0.000 1.124 88 L CA -0.299 54.594 54.840 0.087 0.000 0.816 88 L CB 0.979 43.102 42.059 0.108 0.000 1.129 88 L HN 0.298 nan 8.230 nan 0.000 0.448 89 I N 1.784 122.386 120.570 0.054 0.000 2.406 89 I HA 0.229 4.397 4.170 -0.004 0.000 0.290 89 I C -0.657 175.486 176.117 0.042 0.000 0.999 89 I CA -0.425 60.903 61.300 0.047 0.000 1.124 89 I CB 2.025 40.051 38.000 0.043 0.000 1.289 89 I HN 0.501 nan 8.210 nan 0.000 0.441 90 D N 4.412 124.837 120.400 0.042 0.000 2.427 90 D HA 0.141 4.779 4.640 -0.004 0.000 0.226 90 D C 0.996 177.316 176.300 0.033 0.000 1.076 90 D CA -0.321 53.699 54.000 0.033 0.000 0.849 90 D CB 1.468 42.286 40.800 0.031 0.000 1.052 90 D HN 0.659 nan 8.370 nan 0.000 0.515 91 T N 0.615 115.198 114.554 0.047 0.000 3.148 91 T HA 0.083 4.431 4.350 -0.004 0.000 0.253 91 T C 0.591 175.360 174.700 0.115 0.000 1.134 91 T CA 0.463 62.604 62.100 0.069 0.000 1.051 91 T CB -0.044 68.865 68.868 0.069 0.000 0.959 91 T HN 0.561 nan 8.240 nan 0.000 0.525 95 I N 0.910 121.077 120.570 -0.672 0.000 2.208 95 I HA -0.308 3.860 4.170 -0.004 0.000 0.245 95 I C 1.842 177.761 176.117 -0.330 0.000 1.097 95 I CA 1.588 62.394 61.300 -0.824 0.000 1.363 95 I CB -0.005 37.201 38.000 -1.323 0.000 1.051 95 I HN 0.522 nan 8.210 nan 0.000 0.413 96 E N 0.744 120.823 120.200 -0.202 0.000 2.130 96 E HA -0.208 4.140 4.350 -0.004 0.000 0.196 96 E C 2.231 178.708 176.600 -0.204 0.000 0.998 96 E CA 1.606 57.836 56.400 -0.285 0.000 0.806 96 E CB -0.255 29.142 29.700 -0.504 0.000 0.738 96 E HN 0.330 nan 8.360 nan 0.000 0.459 97 S N 0.247 115.859 115.700 -0.146 0.000 2.400 97 S HA -0.081 4.387 4.470 -0.004 0.000 0.232 97 S C 1.129 175.652 174.600 -0.128 0.000 1.025 97 S CA 0.529 58.646 58.200 -0.137 0.000 0.993 97 S CB -0.060 63.045 63.200 -0.159 0.000 0.808 97 S HN 0.142 nan 8.310 nan 0.000 0.478 101 T N -1.616 113.045 114.554 0.179 0.000 2.816 101 T HA 0.476 4.824 4.350 -0.004 0.000 0.282 101 T C -2.117 172.699 174.700 0.193 0.000 0.993 101 T CA -1.348 60.913 62.100 0.268 0.000 0.994 101 T CB 0.924 69.951 68.868 0.265 0.000 1.025 101 T HN 0.552 nan 8.240 nan 0.000 0.529 102 P HA 0.051 nan 4.420 nan 0.000 0.219 102 P C 1.628 178.968 177.300 0.067 0.000 1.150 102 P CA 1.118 64.231 63.100 0.022 0.000 0.814 102 P CB -0.320 31.368 31.700 -0.020 0.000 0.787 103 A N 0.338 123.208 122.820 0.082 0.000 1.883 103 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 103 A C 2.310 179.934 177.584 0.066 0.000 1.186 103 A CA 2.231 54.306 52.037 0.063 0.000 0.624 103 A CB -1.588 17.448 19.000 0.059 0.000 0.822 103 A HN 0.208 nan 8.150 nan 0.000 0.444 104 A N -2.152 120.718 122.820 0.084 0.000 1.968 104 A HA -0.016 4.301 4.320 -0.004 0.000 0.217 104 A C 2.100 179.711 177.584 0.045 0.000 1.169 104 A CA 1.434 53.507 52.037 0.059 0.000 0.638 104 A CB -0.672 18.370 19.000 0.071 0.000 0.812 104 A HN 0.678 nan 8.150 nan 0.000 0.446 105 Y N 0.520 120.794 120.300 -0.043 0.000 2.200 105 Y HA -0.054 4.494 4.550 -0.004 0.000 0.290 105 Y C 2.667 178.526 175.900 -0.068 0.000 1.137 105 Y CA 1.213 59.264 58.100 -0.080 0.000 1.163 105 Y CB -0.352 38.014 38.460 -0.156 0.000 0.988 105 Y HN 0.324 nan 8.280 nan 0.000 0.518 106 A N 0.558 123.450 122.820 0.121 0.000 1.892 106 A HA -0.254 4.064 4.320 -0.004 0.000 0.218 106 A C 2.401 179.971 177.584 -0.023 0.000 1.188 106 A CA 2.265 54.335 52.037 0.054 0.000 0.631 106 A CB -1.585 17.445 19.000 0.051 0.000 0.822 106 A HN 0.604 nan 8.150 nan 0.000 0.447 107 A N -0.428 122.377 122.820 -0.026 0.000 1.902 107 A HA 0.161 4.479 4.320 -0.004 0.000 0.217 107 A C 2.510 180.050 177.584 -0.072 0.000 1.181 107 A CA 2.197 54.214 52.037 -0.034 0.000 0.623 107 A CB -0.994 17.997 19.000 -0.016 0.000 0.818 107 A HN 1.081 nan 8.150 nan 0.000 0.443 108 A N -0.205 122.534 122.820 -0.135 0.000 1.855 108 A HA 0.015 4.333 4.320 -0.004 0.000 0.215 108 A C 2.329 179.804 177.584 -0.182 0.000 1.191 108 A CA 2.348 54.282 52.037 -0.173 0.000 0.613 108 A CB -1.130 17.711 19.000 -0.265 0.000 0.829 108 A HN 1.151 nan 8.150 nan 0.000 0.442 109 V N -2.963 116.792 119.914 -0.265 0.000 2.725 109 V HA -0.032 4.086 4.120 -0.004 0.000 0.247 109 V C 2.108 178.159 176.094 -0.072 0.000 1.058 109 V CA 1.466 63.653 62.300 -0.188 0.000 1.080 109 V CB -0.845 30.830 31.823 -0.246 0.000 0.713 109 V HN 0.156 nan 8.190 nan 0.000 0.465 110 V N 1.605 121.487 119.914 -0.053 0.000 2.332 110 V HA -0.200 3.918 4.120 -0.004 0.000 0.248 110 V C 3.090 179.176 176.094 -0.014 0.000 1.055 110 V CA 2.366 64.656 62.300 -0.016 0.000 1.038 110 V CB -1.289 30.530 31.823 -0.006 0.000 0.651 110 V HN 0.666 nan 8.190 nan 0.000 0.450 111 A N -0.424 122.383 122.820 -0.022 0.000 2.172 111 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 111 A C 2.214 179.800 177.584 0.004 0.000 1.154 111 A CA 1.067 53.097 52.037 -0.011 0.000 0.701 111 A CB -0.392 18.599 19.000 -0.016 0.000 0.789 111 A HN 0.558 nan 8.150 nan 0.000 0.465 112 R N -1.593 118.916 120.500 0.014 0.000 2.334 112 R HA 0.261 4.599 4.340 -0.004 0.000 0.216 112 R C 1.115 177.477 176.300 0.104 0.000 0.905 112 R CA 0.535 56.676 56.100 0.067 0.000 1.064 112 R CB 0.200 30.529 30.300 0.050 0.000 1.046 112 R HN 0.596 nan 8.270 nan 0.000 0.508 113 G N 0.549 109.370 108.800 0.036 0.000 2.159 113 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.227 113 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.227 113 G C 0.025 174.951 174.900 0.042 0.000 0.986 113 G CA -0.248 44.856 45.100 0.005 0.000 0.651 113 G HN 0.115 nan 8.290 nan 0.000 0.523 114 V N 2.112 122.054 119.914 0.047 0.000 2.408 114 V HA 0.506 4.624 4.120 -0.004 0.000 0.267 114 V C 1.508 177.625 176.094 0.039 0.000 1.047 114 V CA 0.999 63.329 62.300 0.051 0.000 0.937 114 V CB 1.089 32.940 31.823 0.047 0.000 0.999 114 V HN 0.669 nan 8.190 nan 0.000 0.472 115 T N -0.140 114.437 114.554 0.039 0.000 3.010 115 T HA 0.187 4.534 4.350 -0.004 0.000 0.257 115 T C 0.556 175.280 174.700 0.040 0.000 1.020 115 T CA -0.048 62.071 62.100 0.032 0.000 0.938 115 T CB 0.352 69.232 68.868 0.021 0.000 1.049 115 T HN 0.544 nan 8.240 nan 0.000 0.522 116 T N 2.707 117.289 114.554 0.048 0.000 2.971 116 T HA 0.670 5.018 4.350 -0.004 0.000 0.304 116 T C -0.865 173.869 174.700 0.056 0.000 1.038 116 T CA -0.836 61.295 62.100 0.051 0.000 1.007 116 T CB 1.769 70.664 68.868 0.046 0.000 1.055 116 T HN 0.477 nan 8.240 nan 0.000 0.451 117 I N -0.549 120.056 120.570 0.058 0.000 2.740 117 I HA 0.876 5.044 4.170 -0.004 0.000 0.303 117 I C -0.884 175.272 176.117 0.065 0.000 1.044 117 I CA -1.400 59.928 61.300 0.046 0.000 1.064 117 I CB 1.974 39.980 38.000 0.009 0.000 1.249 117 I HN 0.245 nan 8.210 nan 0.000 0.433 118 V N 3.837 123.783 119.914 0.054 0.000 2.311 118 V HA 0.220 4.338 4.120 -0.004 0.000 0.275 118 V C -1.123 175.027 176.094 0.093 0.000 1.022 118 V CA -0.112 62.236 62.300 0.080 0.000 0.830 118 V CB 0.773 32.635 31.823 0.065 0.000 1.012 118 V HN 0.742 nan 8.190 nan 0.000 0.452 119 W N 5.882 127.122 121.300 -0.100 0.000 2.329 119 W HA 0.511 5.169 4.660 -0.003 0.000 0.312 119 W C -0.277 176.199 176.519 -0.072 0.000 1.054 119 W CA -1.640 55.618 57.345 -0.145 0.000 1.245 119 W CB 1.197 30.598 29.460 -0.098 0.000 1.255 119 W HN 0.638 nan 8.180 nan 0.000 0.436 120 D N 8.492 128.922 120.400 0.050 0.000 2.365 120 D HA 0.232 4.870 4.640 -0.004 0.000 0.237 120 D C -1.910 174.345 176.300 -0.075 0.000 1.190 120 D CA -2.355 51.647 54.000 0.003 0.000 0.867 120 D CB 1.490 42.405 40.800 0.191 0.000 1.050 120 D HN 0.166 nan 8.370 nan 0.000 0.491 121 P HA 0.038 nan 4.420 nan 0.000 0.236 121 P C 0.846 178.115 177.300 -0.051 0.000 1.709 121 P CA -0.039 62.804 63.100 -0.428 0.000 0.942 121 P CB -0.702 30.546 31.700 -0.754 0.000 1.615 122 H N -0.080 119.012 119.070 0.036 0.000 2.518 122 H HA -0.049 4.505 4.556 -0.004 0.000 0.289 122 H C 0.718 176.044 175.328 -0.004 0.000 1.051 122 H CA 0.629 56.685 56.048 0.014 0.000 1.280 122 H CB -0.052 29.719 29.762 0.015 0.000 1.380 122 H HN 0.115 nan 8.280 nan 0.000 0.566 123 E N 1.244 121.297 120.200 -0.245 0.000 2.028 123 E HA -0.103 4.245 4.350 -0.004 0.000 0.190 123 E C 2.140 178.645 176.600 -0.159 0.000 0.984 123 E CA 0.510 56.778 56.400 -0.219 0.000 0.800 123 E CB -0.691 28.721 29.700 -0.480 0.000 0.758 123 E HN 0.410 nan 8.360 nan 0.000 0.448 124 F N 1.638 121.581 119.950 -0.011 0.000 2.161 124 F HA -0.069 4.456 4.527 -0.004 0.000 0.300 124 F C 2.551 178.380 175.800 0.048 0.000 1.089 124 F CA 1.235 59.270 58.000 0.059 0.000 1.282 124 F CB -1.351 37.758 39.000 0.181 0.000 1.010 124 F HN 0.128 nan 8.300 nan 0.000 0.485 125 G N -0.236 108.692 108.800 0.214 0.000 2.440 125 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.218 125 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.218 125 G C 1.745 176.572 174.900 -0.121 0.000 1.154 125 G CA 1.009 46.172 45.100 0.105 0.000 0.767 125 G HN 0.313 nan 8.290 nan 0.000 0.552 126 N N 0.039 118.673 118.700 -0.111 0.000 2.216 126 N HA -0.067 4.670 4.740 -0.004 0.000 0.183 126 N C 2.347 177.696 175.510 -0.269 0.000 1.017 126 N CA 1.077 54.005 53.050 -0.202 0.000 0.861 126 N CB 0.033 38.481 38.487 -0.066 0.000 0.986 126 N HN 0.210 nan 8.380 nan 0.000 0.428 127 V N 0.661 120.439 119.914 -0.227 0.000 2.283 127 V HA -0.130 3.988 4.120 -0.004 0.000 0.243 127 V C 1.385 177.205 176.094 -0.458 0.000 1.039 127 V CA 1.424 63.465 62.300 -0.430 0.000 1.016 127 V CB -0.348 31.215 31.823 -0.433 0.000 0.650 127 V HN 0.376 nan 8.190 nan 0.000 0.449 128 H N -1.039 118.033 119.070 0.003 0.000 2.755 128 H HA 0.411 4.965 4.556 -0.004 0.000 0.273 128 H C 1.348 176.727 175.328 0.086 0.000 1.055 128 H CA 0.715 56.786 56.048 0.038 0.000 1.191 128 H CB 0.577 30.369 29.762 0.050 0.000 1.536 128 H HN 0.475 nan 8.280 nan 0.000 0.529 129 G N 0.966 109.869 108.800 0.172 0.000 2.552 129 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.265 129 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.265 129 G C 1.244 176.428 174.900 0.472 0.000 1.234 129 G CA 0.484 45.778 45.100 0.322 0.000 0.944 129 G HN 0.141 nan 8.290 nan 0.000 0.568 130 V N 1.093 121.265 119.914 0.430 0.000 2.392 130 V HA -0.140 3.978 4.120 -0.004 0.000 0.249 130 V C 2.570 178.825 176.094 0.268 0.000 1.059 130 V CA 2.866 65.312 62.300 0.245 0.000 1.051 130 V CB -0.668 31.202 31.823 0.079 0.000 0.658 130 V HN 0.664 nan 8.190 nan 0.000 0.455 131 D N 0.747 121.285 120.400 0.230 0.000 2.221 131 D HA -0.127 4.511 4.640 -0.004 0.000 0.204 131 D C 2.142 178.562 176.300 0.200 0.000 0.982 131 D CA 1.639 55.748 54.000 0.181 0.000 0.857 131 D CB -0.278 40.591 40.800 0.115 0.000 0.934 131 D HN 0.532 nan 8.370 nan 0.000 0.475 132 G N 0.522 109.478 108.800 0.259 0.000 2.395 132 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.214 132 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.214 132 G C 1.865 176.929 174.900 0.274 0.000 1.177 132 G CA 0.409 45.674 45.100 0.276 0.000 0.794 132 G HN 0.224 nan 8.290 nan 0.000 0.532 133 V N 0.718 120.795 119.914 0.271 0.000 2.392 133 V HA -0.163 3.955 4.120 -0.004 0.000 0.249 133 V C 2.729 179.014 176.094 0.318 0.000 1.059 133 V CA 2.088 64.512 62.300 0.207 0.000 1.051 133 V CB -0.506 31.378 31.823 0.101 0.000 0.658 133 V HN 0.343 nan 8.190 nan 0.000 0.455 134 R N -1.352 119.371 120.500 0.372 0.000 2.075 134 R HA -0.206 4.132 4.340 -0.004 0.000 0.232 134 R C 2.161 178.537 176.300 0.126 0.000 1.126 134 R CA 1.940 58.203 56.100 0.272 0.000 0.963 134 R CB -0.327 30.099 30.300 0.209 0.000 0.858 134 R HN 0.627 nan 8.270 nan 0.000 0.435 135 W N 0.916 122.201 121.300 -0.025 0.000 2.388 135 W HA -0.110 4.548 4.660 -0.004 0.000 0.294 135 W C 1.998 178.480 176.519 -0.062 0.000 1.212 135 W CA 1.876 59.159 57.345 -0.103 0.000 1.271 135 W CB -0.281 29.040 29.460 -0.232 0.000 1.126 135 W HN 0.210 nan 8.180 nan 0.000 0.535 136 A N 0.915 123.827 122.820 0.153 0.000 1.873 136 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 136 A C 2.116 179.683 177.584 -0.029 0.000 1.193 136 A CA 3.019 55.084 52.037 0.048 0.000 0.629 136 A CB -1.673 17.140 19.000 -0.313 0.000 0.826 136 A HN 0.432 nan 8.150 nan 0.000 0.447 137 A N -0.368 122.446 122.820 -0.010 0.000 1.908 137 A HA -0.228 4.089 4.320 -0.004 0.000 0.218 137 A C 2.173 179.688 177.584 -0.115 0.000 1.181 137 A CA 2.255 54.287 52.037 -0.007 0.000 0.627 137 A CB -0.528 18.493 19.000 0.035 0.000 0.818 137 A HN 0.616 nan 8.150 nan 0.000 0.445 138 K N -0.319 119.947 120.400 -0.224 0.000 2.057 138 K HA -0.074 4.244 4.320 -0.004 0.000 0.207 138 K C 2.033 178.416 176.600 -0.362 0.000 1.049 138 K CA 1.281 57.390 56.287 -0.296 0.000 0.931 138 K CB -0.338 31.954 32.500 -0.347 0.000 0.714 138 K HN 0.353 nan 8.250 nan 0.000 0.440 139 A N 1.363 123.845 122.820 -0.563 0.000 2.067 139 A HA -0.050 4.268 4.320 -0.004 0.000 0.219 139 A C 1.950 179.418 177.584 -0.193 0.000 1.158 139 A CA 1.275 52.991 52.037 -0.534 0.000 0.661 139 A CB -0.592 17.836 19.000 -0.955 0.000 0.801 139 A HN 0.579 nan 8.150 nan 0.000 0.452 140 I N -4.251 116.272 120.570 -0.079 0.000 3.783 140 I HA 0.122 4.289 4.170 -0.004 0.000 0.310 140 I C 1.572 177.682 176.117 -0.011 0.000 1.274 140 I CA 0.542 61.851 61.300 0.015 0.000 1.294 140 I CB -0.259 37.821 38.000 0.133 0.000 1.051 140 I HN 0.133 nan 8.210 nan 0.000 0.435 141 E N 2.268 122.437 120.200 -0.051 0.000 2.108 141 E HA -0.218 4.130 4.350 -0.004 0.000 0.203 141 E C 0.672 177.253 176.600 -0.031 0.000 1.022 141 E CA 1.685 58.057 56.400 -0.047 0.000 0.823 141 E CB -0.187 29.467 29.700 -0.077 0.000 0.744 141 E HN 0.635 nan 8.360 nan 0.000 0.456 142 N N 0.077 118.756 118.700 -0.035 0.000 2.351 142 N HA 0.151 4.888 4.740 -0.004 0.000 0.254 142 N C -0.501 175.003 175.510 -0.011 0.000 1.241 142 N CA -0.018 53.019 53.050 -0.021 0.000 0.883 142 N CB 0.947 39.418 38.487 -0.026 0.000 1.202 142 N HN 0.038 nan 8.380 nan 0.000 0.512 143 L N 1.823 123.043 121.223 -0.005 0.000 2.439 143 L HA 0.207 4.544 4.340 -0.004 0.000 0.269 143 L C -0.717 176.159 176.870 0.011 0.000 1.179 143 L CA -1.106 53.737 54.840 0.006 0.000 0.828 143 L CB 0.352 42.420 42.059 0.014 0.000 1.106 143 L HN -0.135 nan 8.230 nan 0.000 0.467 144 P HA -0.059 nan 4.420 nan 0.000 0.234 144 P C -0.062 177.250 177.300 0.020 0.000 1.167 144 P CA 0.454 63.562 63.100 0.013 0.000 0.763 144 P CB 0.191 31.898 31.700 0.010 0.000 0.835 145 L N 0.548 121.787 121.223 0.027 0.000 2.275 145 L HA 0.367 4.705 4.340 -0.004 0.000 0.288 145 L C 0.346 177.241 176.870 0.042 0.000 1.046 145 L CA -1.200 53.663 54.840 0.038 0.000 0.805 145 L CB 0.718 42.809 42.059 0.055 0.000 1.193 145 L HN -0.229 nan 8.230 nan 0.000 0.426 146 R N 4.426 124.951 120.500 0.043 0.000 2.389 146 R HA 0.668 5.006 4.340 -0.004 0.000 0.295 146 R C -1.141 175.199 176.300 0.066 0.000 1.075 146 R CA 0.110 56.239 56.100 0.049 0.000 1.005 146 R CB 0.629 30.955 30.300 0.043 0.000 0.987 146 R HN 0.840 nan 8.270 nan 0.000 0.452 147 A N 6.340 129.211 122.820 0.085 0.000 2.359 147 A HA 0.460 4.778 4.320 -0.004 0.000 0.303 147 A C -0.706 176.955 177.584 0.128 0.000 1.066 147 A CA -0.826 51.285 52.037 0.124 0.000 0.730 147 A CB 0.920 20.030 19.000 0.183 0.000 1.211 147 A HN 0.756 nan 8.150 nan 0.000 0.439 148 I N 3.226 123.868 120.570 0.119 0.000 2.336 148 I HA 0.281 4.449 4.170 -0.004 0.000 0.292 148 I C -0.336 175.852 176.117 0.119 0.000 0.991 148 I CA -0.319 61.042 61.300 0.102 0.000 1.227 148 I CB 1.335 39.382 38.000 0.077 0.000 1.366 148 I HN 0.515 nan 8.210 nan 0.000 0.466 149 L N 6.863 128.143 121.223 0.095 0.000 2.357 149 L HA 0.510 4.848 4.340 -0.004 0.000 0.273 149 L C -0.395 176.485 176.870 0.017 0.000 1.080 149 L CA -0.606 54.259 54.840 0.042 0.000 0.803 149 L CB 1.239 43.306 42.059 0.013 0.000 1.174 149 L HN 0.424 nan 8.230 nan 0.000 0.443 150 L N 2.129 123.343 121.223 -0.014 0.000 2.346 150 L HA 0.574 4.912 4.340 -0.004 0.000 0.274 150 L C 0.130 176.980 176.870 -0.033 0.000 1.007 150 L CA -0.767 54.074 54.840 0.000 0.000 0.818 150 L CB 1.922 44.013 42.059 0.053 0.000 1.284 150 L HN 0.632 nan 8.230 nan 0.000 0.424 151 A N 3.766 126.557 122.820 -0.048 0.000 2.404 151 A HA 0.496 4.814 4.320 -0.004 0.000 0.273 151 A C -2.360 175.251 177.584 0.045 0.000 1.144 151 A CA -1.208 50.786 52.037 -0.071 0.000 0.806 151 A CB -0.419 18.489 19.000 -0.153 0.000 1.080 151 A HN 0.365 nan 8.150 nan 0.000 0.509 152 P HA 0.013 nan 4.420 nan 0.000 0.264 152 P C 0.814 178.236 177.300 0.205 0.000 1.193 152 P CA 0.533 63.749 63.100 0.194 0.000 0.763 152 P CB 0.948 32.788 31.700 0.234 0.000 0.810 153 S N 1.046 116.812 115.700 0.109 0.000 2.483 153 S HA 0.035 4.503 4.470 -0.004 0.000 0.221 153 S C 0.568 175.200 174.600 0.054 0.000 1.030 153 S CA 0.210 58.462 58.200 0.086 0.000 0.925 153 S CB -0.266 62.966 63.200 0.054 0.000 0.795 153 S HN 0.419 nan 8.310 nan 0.000 0.511 154 C N 2.755 122.040 119.300 -0.025 0.000 3.169 154 C HA 0.770 5.228 4.460 -0.004 0.000 0.232 154 C C -0.174 174.726 174.990 -0.150 0.000 1.316 154 C CA -0.985 57.987 59.018 -0.077 0.000 1.545 154 C CB -0.322 27.352 27.740 -0.109 0.000 1.785 154 C HN 0.473 nan 8.230 nan 0.000 0.454 155 V N 3.616 123.428 119.914 -0.170 0.000 2.443 155 V HA 0.716 4.834 4.120 -0.004 0.000 0.293 155 V C -2.548 173.419 176.094 -0.212 0.000 1.021 155 V CA -1.879 60.239 62.300 -0.303 0.000 0.848 155 V CB 2.267 33.697 31.823 -0.655 0.000 0.998 155 V HN 0.448 nan 8.190 nan 0.000 0.424 156 P HA 0.164 nan 4.420 nan 0.000 0.274 156 P C 1.104 178.328 177.300 -0.127 0.000 1.260 156 P CA 0.576 63.587 63.100 -0.150 0.000 0.793 156 P CB 0.968 32.609 31.700 -0.098 0.000 1.048 157 S N 0.044 115.663 115.700 -0.136 0.000 2.382 157 S HA -0.072 4.395 4.470 -0.004 0.000 0.228 157 S C 1.016 175.562 174.600 -0.089 0.000 1.027 157 S CA 0.975 59.094 58.200 -0.134 0.000 0.991 157 S CB -0.898 62.203 63.200 -0.165 0.000 0.823 157 S HN 0.688 nan 8.310 nan 0.000 0.469 158 A N 2.056 124.835 122.820 -0.068 0.000 2.943 158 A HA 0.682 5.000 4.320 -0.004 0.000 0.327 158 A C -3.035 174.536 177.584 -0.022 0.000 1.141 158 A CA -1.723 50.291 52.037 -0.037 0.000 0.773 158 A CB 0.583 19.568 19.000 -0.026 0.000 1.143 158 A HN 0.301 nan 8.150 nan 0.000 0.463 159 P HA 0.229 nan 4.420 nan 0.000 0.263 159 P C 1.267 178.567 177.300 0.001 0.000 1.175 159 P CA 2.182 65.277 63.100 -0.009 0.000 0.761 159 P CB 0.690 32.388 31.700 -0.002 0.000 0.794 160 G N 1.701 110.502 108.800 0.002 0.000 2.205 160 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.261 160 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.261 160 G C 0.490 175.398 174.900 0.012 0.000 0.980 160 G CA 0.093 45.198 45.100 0.007 0.000 0.632 160 G HN 0.479 nan 8.290 nan 0.000 0.533 161 L N 0.866 122.097 121.223 0.013 0.000 2.638 161 L HA 0.444 4.782 4.340 -0.004 0.000 0.232 161 L C 1.042 177.922 176.870 0.016 0.000 1.099 161 L CA 1.348 56.201 54.840 0.022 0.000 0.883 161 L CB 0.215 42.291 42.059 0.029 0.000 1.136 161 L HN 0.742 nan 8.230 nan 0.000 0.492 162 E N -1.167 119.039 120.200 0.010 0.000 2.416 162 E HA 0.519 4.867 4.350 -0.004 0.000 0.280 162 E C -1.026 175.594 176.600 0.033 0.000 1.055 162 E CA -0.977 55.434 56.400 0.018 0.000 0.825 162 E CB 1.489 31.186 29.700 -0.004 0.000 1.312 162 E HN -0.089 nan 8.360 nan 0.000 0.452 163 R N 0.769 121.327 120.500 0.095 0.000 2.502 163 R HA 0.527 4.865 4.340 -0.004 0.000 0.300 163 R C -0.133 176.313 176.300 0.243 0.000 0.984 163 R CA -0.505 55.679 56.100 0.141 0.000 0.882 163 R CB 2.152 32.516 30.300 0.105 0.000 1.180 163 R HN 0.689 nan 8.270 nan 0.000 0.444 164 G N 0.335 109.190 108.800 0.093 0.000 2.574 164 G HA2 0.315 4.273 3.960 -0.004 0.000 0.248 164 G HA3 0.315 4.273 3.960 -0.004 0.000 0.248 164 G C 0.556 175.363 174.900 -0.155 0.000 1.422 164 G CA -0.376 44.694 45.100 -0.052 0.000 1.051 164 G HN 0.581 nan 8.290 nan 0.000 0.560 165 G N -1.300 107.123 108.800 -0.629 0.000 3.233 165 G HA2 0.554 4.512 3.960 -0.004 0.000 0.227 165 G HA3 0.554 4.512 3.960 -0.004 0.000 0.227 165 G C 0.222 175.021 174.900 -0.168 0.000 1.175 165 G CA 1.167 45.999 45.100 -0.447 0.000 0.781 165 G HN 1.197 nan 8.290 nan 0.000 0.542 166 A N -0.289 122.440 122.820 -0.153 0.000 2.586 166 A HA 0.594 4.912 4.320 -0.004 0.000 0.291 166 A C -2.286 175.231 177.584 -0.111 0.000 1.062 166 A CA -0.589 51.392 52.037 -0.093 0.000 0.666 166 A CB 1.423 20.342 19.000 -0.134 0.000 1.281 166 A HN 0.077 nan 8.150 nan 0.000 0.421 167 D N 0.009 120.423 120.400 0.022 0.000 2.602 167 D HA 0.599 5.237 4.640 -0.004 0.000 0.245 167 D C -1.869 174.607 176.300 0.293 0.000 1.325 167 D CA -0.062 53.974 54.000 0.060 0.000 0.952 167 D CB 0.578 41.414 40.800 0.059 0.000 1.317 167 D HN 0.186 nan 8.370 nan 0.000 0.577 168 F N 3.419 123.357 119.950 -0.020 0.000 2.361 168 F HA 0.292 4.817 4.527 -0.004 0.000 0.364 168 F C 0.444 176.229 175.800 -0.026 0.000 1.117 168 F CA -1.276 56.708 58.000 -0.027 0.000 1.071 168 F CB 0.855 39.832 39.000 -0.038 0.000 1.188 168 F HN 0.322 nan 8.300 nan 0.000 0.464 169 D N 1.191 121.675 120.400 0.140 0.000 2.529 169 D HA 0.474 5.111 4.640 -0.004 0.000 0.273 169 D C 1.120 177.428 176.300 0.012 0.000 1.197 169 D CA -0.531 53.507 54.000 0.062 0.000 1.070 169 D CB 0.280 41.103 40.800 0.038 0.000 1.134 169 D HN 0.351 nan 8.370 nan 0.000 0.590 170 A N -0.198 122.621 122.820 -0.001 0.000 1.908 170 A HA -0.022 4.295 4.320 -0.004 0.000 0.218 170 A C 2.157 179.712 177.584 -0.049 0.000 1.181 170 A CA 2.749 54.773 52.037 -0.022 0.000 0.627 170 A CB -1.436 17.556 19.000 -0.014 0.000 0.818 170 A HN 0.680 nan 8.150 nan 0.000 0.445 171 A N -0.291 122.503 122.820 -0.045 0.000 1.902 171 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 171 A C 2.118 179.640 177.584 -0.104 0.000 1.181 171 A CA 1.540 53.542 52.037 -0.057 0.000 0.623 171 A CB -0.566 18.413 19.000 -0.035 0.000 0.818 171 A HN 0.498 nan 8.150 nan 0.000 0.443 172 I N -0.797 119.689 120.570 -0.141 0.000 2.179 172 I HA -0.254 3.914 4.170 -0.004 0.000 0.242 172 I C 2.369 178.273 176.117 -0.354 0.000 1.088 172 I CA 1.048 62.179 61.300 -0.282 0.000 1.357 172 I CB -0.355 37.389 38.000 -0.427 0.000 1.051 172 I HN 0.260 nan 8.210 nan 0.000 0.409 173 L N 0.644 121.704 121.223 -0.271 0.000 1.997 173 L HA -0.317 4.021 4.340 -0.004 0.000 0.216 173 L C 2.745 179.492 176.870 -0.206 0.000 1.074 173 L CA 2.206 56.910 54.840 -0.225 0.000 0.763 173 L CB -0.854 41.138 42.059 -0.112 0.000 0.890 173 L HN 0.280 nan 8.230 nan 0.000 0.434 174 A N -0.588 122.147 122.820 -0.142 0.000 1.917 174 A HA -0.275 4.043 4.320 -0.004 0.000 0.219 174 A C 1.980 179.488 177.584 -0.126 0.000 1.182 174 A CA 2.171 54.142 52.037 -0.109 0.000 0.633 174 A CB -0.740 18.219 19.000 -0.067 0.000 0.819 174 A HN 0.483 nan 8.150 nan 0.000 0.448 175 D N 0.249 120.560 120.400 -0.150 0.000 2.092 175 D HA -0.152 4.485 4.640 -0.004 0.000 0.193 175 D C 1.977 178.089 176.300 -0.314 0.000 0.994 175 D CA 1.356 55.281 54.000 -0.126 0.000 0.828 175 D CB -0.569 40.175 40.800 -0.093 0.000 0.963 175 D HN 0.474 nan 8.370 nan 0.000 0.450 176 L N 0.300 121.170 121.223 -0.587 0.000 2.079 176 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 176 L C 2.566 179.020 176.870 -0.695 0.000 1.081 176 L CA 0.660 54.844 54.840 -1.093 0.000 0.752 176 L CB -0.420 41.116 42.059 -0.872 0.000 0.896 176 L HN 0.023 nan 8.230 nan 0.000 0.433 177 L N -0.324 120.697 121.223 -0.337 0.000 2.275 177 L HA -0.143 4.195 4.340 -0.004 0.000 0.215 177 L C 2.626 179.467 176.870 -0.048 0.000 1.119 177 L CA 1.144 55.889 54.840 -0.159 0.000 0.790 177 L CB -0.412 41.580 42.059 -0.112 0.000 0.919 177 L HN 0.370 nan 8.230 nan 0.000 0.443 178 S N -2.263 113.434 115.700 -0.004 0.000 2.562 178 S HA -0.060 4.407 4.470 -0.004 0.000 0.221 178 S C 0.277 175.047 174.600 0.283 0.000 0.975 178 S CA -0.474 57.800 58.200 0.122 0.000 0.918 178 S CB -0.281 62.993 63.200 0.124 0.000 0.772 178 S HN 0.209 nan 8.310 nan 0.000 0.531 179 W N 3.518 124.797 121.300 -0.035 0.000 2.253 179 W HA 0.351 5.009 4.660 -0.004 0.000 0.322 179 W C -1.785 174.720 176.519 -0.024 0.000 1.342 179 W CA -2.639 54.687 57.345 -0.032 0.000 1.218 179 W CB -0.124 29.313 29.460 -0.039 0.000 1.205 179 W HN 0.124 nan 8.180 nan 0.000 0.551 180 P HA -0.158 nan 4.420 nan 0.000 0.226 180 P C 0.589 177.952 177.300 0.106 0.000 1.153 180 P CA 1.475 64.636 63.100 0.100 0.000 0.777 180 P CB 0.469 32.195 31.700 0.042 0.000 0.794 181 E N -0.688 119.601 120.200 0.147 0.000 2.358 181 E HA 0.036 4.384 4.350 -0.004 0.000 0.195 181 E C 0.853 177.540 176.600 0.144 0.000 1.010 181 E CA 0.421 56.903 56.400 0.136 0.000 0.856 181 E CB -0.173 29.618 29.700 0.152 0.000 0.795 181 E HN 0.265 nan 8.360 nan 0.000 0.504 182 I N 0.599 121.266 120.570 0.162 0.000 2.331 182 I HA 0.158 4.326 4.170 -0.004 0.000 0.292 182 I C 1.230 177.376 176.117 0.049 0.000 0.998 182 I CA 0.028 61.377 61.300 0.080 0.000 1.267 182 I CB 1.468 39.471 38.000 0.005 0.000 1.386 182 I HN 0.045 nan 8.210 nan 0.000 0.476 183 G N 4.001 112.823 108.800 0.037 0.000 3.088 183 G HA2 0.484 4.441 3.960 -0.004 0.000 0.217 183 G HA3 0.484 4.441 3.960 -0.004 0.000 0.217 183 G C 0.566 175.476 174.900 0.018 0.000 1.159 183 G CA 0.443 45.563 45.100 0.032 0.000 0.760 183 G HN 0.902 nan 8.290 nan 0.000 0.550 184 G N -0.516 108.286 108.800 0.003 0.000 2.352 184 G HA2 0.198 4.156 3.960 -0.004 0.000 0.283 184 G HA3 0.198 4.156 3.960 -0.004 0.000 0.283 184 G C -1.445 173.448 174.900 -0.011 0.000 1.308 184 G CA -1.026 44.070 45.100 -0.006 0.000 0.892 184 G HN 0.185 nan 8.290 nan 0.000 0.504 185 I N 1.791 122.358 120.570 -0.006 0.000 2.331 185 I HA 0.538 4.705 4.170 -0.004 0.000 0.292 185 I C 1.120 177.266 176.117 0.049 0.000 0.998 185 I CA -0.550 60.752 61.300 0.004 0.000 1.267 185 I CB 1.489 39.481 38.000 -0.012 0.000 1.386 185 I HN 0.827 nan 8.210 nan 0.000 0.476 186 A N 5.367 128.235 122.820 0.081 0.000 2.346 186 A HA 0.173 4.491 4.320 -0.004 0.000 0.252 186 A C 0.339 178.031 177.584 0.180 0.000 1.089 186 A CA -0.531 51.602 52.037 0.161 0.000 0.797 186 A CB 0.055 19.170 19.000 0.190 0.000 1.047 186 A HN 0.861 nan 8.150 nan 0.000 0.494 187 E N 1.032 121.408 120.200 0.293 0.000 3.072 187 E HA 0.015 4.363 4.350 -0.004 0.000 0.241 187 E C -0.490 176.216 176.600 0.176 0.000 0.962 187 E CA 0.391 56.965 56.400 0.290 0.000 0.955 187 E CB -0.515 29.496 29.700 0.518 0.000 0.899 187 E HN 0.405 nan 8.360 nan 0.000 0.547 193 G N 0.410 109.237 108.800 0.044 0.000 2.443 193 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.219 193 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.219 193 G C 1.129 176.076 174.900 0.078 0.000 1.131 193 G CA 1.235 46.366 45.100 0.052 0.000 0.775 193 G HN 0.117 nan 8.290 nan 0.000 0.547 194 V N 1.105 121.099 119.914 0.134 0.000 2.283 194 V HA -0.079 4.038 4.120 -0.004 0.000 0.243 194 V C 2.744 178.930 176.094 0.153 0.000 1.039 194 V CA 1.359 63.765 62.300 0.177 0.000 1.016 194 V CB -0.453 31.575 31.823 0.341 0.000 0.650 194 V HN 0.353 nan 8.190 nan 0.000 0.449 195 I N 0.205 120.869 120.570 0.158 0.000 2.194 195 I HA -0.283 3.885 4.170 -0.004 0.000 0.246 195 I C 2.219 178.374 176.117 0.063 0.000 1.093 195 I CA 1.818 63.180 61.300 0.104 0.000 1.355 195 I CB -0.352 37.678 38.000 0.048 0.000 1.046 195 I HN 0.403 nan 8.210 nan 0.000 0.413 196 E N 0.292 120.522 120.200 0.050 0.000 2.489 196 E HA 0.001 4.349 4.350 -0.004 0.000 0.193 196 E C 0.253 176.873 176.600 0.034 0.000 1.057 196 E CA -0.179 56.242 56.400 0.035 0.000 0.866 196 E CB 0.246 29.962 29.700 0.027 0.000 0.916 196 E HN 0.141 nan 8.360 nan 0.000 0.500 197 R N 1.912 122.437 120.500 0.042 0.000 3.422 197 R HA -0.186 4.152 4.340 -0.004 0.000 0.267 197 R C -1.053 175.263 176.300 0.027 0.000 1.074 197 R CA 0.679 56.799 56.100 0.033 0.000 0.718 197 R CB -2.336 27.979 30.300 0.025 0.000 1.157 197 R HN 0.292 nan 8.270 nan 0.000 0.440 198 D N -0.042 120.377 120.400 0.031 0.000 2.488 198 D HA 0.031 4.669 4.640 -0.004 0.000 0.238 198 D C -0.710 175.603 176.300 0.023 0.000 1.138 198 D CA -0.834 53.181 54.000 0.026 0.000 0.873 198 D CB 0.959 41.777 40.800 0.029 0.000 1.183 198 D HN 0.092 nan 8.370 nan 0.000 0.458 199 P HA -0.194 nan 4.420 nan 0.000 0.215 199 P C 0.616 177.925 177.300 0.015 0.000 1.153 199 P CA 1.027 64.136 63.100 0.014 0.000 0.853 199 P CB -0.006 31.702 31.700 0.012 0.000 0.788 203 G N 2.198 110.999 108.800 0.002 0.000 2.418 203 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.217 203 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.217 203 G C 1.203 176.096 174.900 -0.011 0.000 1.158 203 G CA 1.111 46.208 45.100 -0.005 0.000 0.771 203 G HN 0.470 nan 8.290 nan 0.000 0.545 204 I N 0.316 120.883 120.570 -0.005 0.000 2.127 204 I HA -0.193 3.975 4.170 -0.004 0.000 0.241 204 I C 2.805 178.909 176.117 -0.022 0.000 1.075 204 I CA 0.724 62.018 61.300 -0.011 0.000 1.334 204 I CB -0.278 37.726 38.000 0.007 0.000 1.040 204 I HN 0.035 nan 8.210 nan 0.000 0.405 205 V N 0.185 120.086 119.914 -0.022 0.000 2.343 205 V HA -0.276 3.842 4.120 -0.004 0.000 0.247 205 V C 2.477 178.548 176.094 -0.038 0.000 1.051 205 V CA 1.609 63.885 62.300 -0.040 0.000 1.036 205 V CB -0.667 31.125 31.823 -0.052 0.000 0.654 205 V HN 0.455 nan 8.190 nan 0.000 0.451 206 Q N -0.301 119.483 119.800 -0.028 0.000 2.170 206 Q HA -0.139 4.198 4.340 -0.004 0.000 0.203 206 Q C 2.374 178.357 176.000 -0.028 0.000 0.976 206 Q CA 1.801 57.589 55.803 -0.025 0.000 0.858 206 Q CB -0.536 28.191 28.738 -0.018 0.000 0.907 206 Q HN 0.681 nan 8.270 nan 0.000 0.433 207 A N 0.274 123.076 122.820 -0.031 0.000 1.968 207 A HA 0.008 4.326 4.320 -0.004 0.000 0.217 207 A C 2.299 179.858 177.584 -0.041 0.000 1.169 207 A CA 1.450 53.465 52.037 -0.037 0.000 0.638 207 A CB -0.741 18.231 19.000 -0.045 0.000 0.812 207 A HN 0.426 nan 8.150 nan 0.000 0.446 208 G N 0.085 108.859 108.800 -0.042 0.000 2.402 208 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.216 208 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.216 208 G C 1.532 176.410 174.900 -0.037 0.000 1.162 208 G CA 1.003 46.078 45.100 -0.042 0.000 0.777 208 G HN 0.422 nan 8.290 nan 0.000 0.539 209 L N 0.673 121.874 121.223 -0.037 0.000 2.046 209 L HA -0.049 4.289 4.340 -0.004 0.000 0.208 209 L C 3.394 180.249 176.870 -0.025 0.000 1.077 209 L CA 1.072 55.893 54.840 -0.032 0.000 0.747 209 L CB -0.511 41.529 42.059 -0.032 0.000 0.896 209 L HN 0.302 nan 8.230 nan 0.000 0.432 210 A N 0.197 123.003 122.820 -0.024 0.000 1.930 210 A HA -0.089 4.229 4.320 -0.004 0.000 0.217 210 A C 2.451 180.025 177.584 -0.017 0.000 1.175 210 A CA 1.552 53.577 52.037 -0.019 0.000 0.627 210 A CB -0.602 18.387 19.000 -0.019 0.000 0.815 210 A HN 0.388 nan 8.150 nan 0.000 0.443 211 A N -1.018 121.789 122.820 -0.021 0.000 2.168 211 A HA 0.127 4.444 4.320 -0.004 0.000 0.215 211 A C 0.750 178.327 177.584 -0.012 0.000 1.152 211 A CA 1.012 53.039 52.037 -0.016 0.000 0.716 211 A CB -0.529 18.457 19.000 -0.023 0.000 0.794 211 A HN 0.617 nan 8.150 nan 0.000 0.465 212 E N -1.229 118.962 120.200 -0.015 0.000 2.389 212 E HA -0.210 4.138 4.350 -0.004 0.000 0.243 212 E C -0.165 176.429 176.600 -0.010 0.000 1.154 212 E CA 0.964 57.357 56.400 -0.012 0.000 0.723 212 E CB -1.521 28.174 29.700 -0.008 0.000 1.261 212 E HN 0.735 nan 8.360 nan 0.000 0.390 213 K N -0.263 120.129 120.400 -0.013 0.000 2.312 213 K HA 0.589 4.907 4.320 -0.004 0.000 0.236 213 K C 0.367 176.959 176.600 -0.014 0.000 1.079 213 K CA -0.988 55.294 56.287 -0.009 0.000 0.900 213 K CB 1.017 33.512 32.500 -0.009 0.000 1.297 213 K HN -0.054 nan 8.250 nan 0.000 0.498 214 L N 1.394 122.613 121.223 -0.007 0.000 2.439 214 L HA 0.177 4.515 4.340 -0.004 0.000 0.269 214 L C -0.489 176.369 176.870 -0.019 0.000 1.179 214 L CA -0.473 54.362 54.840 -0.009 0.000 0.828 214 L CB 0.748 42.812 42.059 0.008 0.000 1.106 214 L HN 0.208 nan 8.230 nan 0.000 0.467 215 V N 2.061 121.953 119.914 -0.036 0.000 2.349 215 V HA 0.223 4.341 4.120 -0.004 0.000 0.284 215 V C -0.189 175.867 176.094 -0.062 0.000 1.014 215 V CA -0.554 61.712 62.300 -0.056 0.000 0.826 215 V CB 1.259 33.026 31.823 -0.092 0.000 1.009 215 V HN 0.817 nan 8.190 nan 0.000 0.431 216 C N 3.897 123.187 119.300 -0.018 0.000 2.365 216 C HA 0.875 5.333 4.460 -0.004 0.000 0.351 216 C C 1.096 176.091 174.990 0.008 0.000 1.240 216 C CA -0.399 58.629 59.018 0.016 0.000 2.062 216 C CB 0.808 28.608 27.740 0.102 0.000 2.387 216 C HN 1.001 nan 8.230 nan 0.000 0.537 217 G N -0.044 108.753 108.800 -0.006 0.000 2.489 217 G HA2 0.603 4.561 3.960 -0.004 0.000 0.327 217 G HA3 0.603 4.561 3.960 -0.004 0.000 0.327 217 G C -1.634 173.293 174.900 0.046 0.000 1.189 217 G CA -0.243 44.889 45.100 0.054 0.000 0.962 217 G HN 0.890 nan 8.290 nan 0.000 0.486 218 H N -0.886 118.226 119.070 0.069 0.000 2.800 218 H HA 0.591 5.145 4.556 -0.003 0.000 0.322 218 H C -0.063 175.235 175.328 -0.049 0.000 0.979 218 H CA -0.393 55.571 56.048 -0.139 0.000 1.277 218 H CB 1.484 31.237 29.762 -0.015 0.000 1.484 218 H HN 0.563 nan 8.280 nan 0.000 0.512 219 A N 5.843 128.487 122.820 -0.293 0.000 2.855 219 A HA 0.195 4.513 4.320 -0.004 0.000 0.301 219 A C 0.386 177.783 177.584 -0.312 0.000 1.076 219 A CA -0.649 51.238 52.037 -0.249 0.000 1.004 219 A CB -0.221 18.744 19.000 -0.059 0.000 1.152 219 A HN 0.736 nan 8.150 nan 0.000 0.531 220 R N 0.436 120.685 120.500 -0.418 0.000 2.449 220 R HA 0.336 4.673 4.340 -0.004 0.000 0.296 220 R C 1.217 177.429 176.300 -0.147 0.000 1.047 220 R CA 1.387 57.312 56.100 -0.292 0.000 1.018 220 R CB 0.035 30.158 30.300 -0.295 0.000 0.962 220 R HN 1.088 nan 8.270 nan 0.000 0.428 221 G N 3.769 112.509 108.800 -0.101 0.000 2.189 221 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.267 221 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.267 221 G C 0.130 174.983 174.900 -0.079 0.000 0.975 221 G CA 0.347 45.411 45.100 -0.060 0.000 0.644 221 G HN 0.518 nan 8.290 nan 0.000 0.537 222 L N -0.138 121.012 121.223 -0.121 0.000 2.380 222 L HA 0.581 4.919 4.340 -0.004 0.000 0.273 222 L C 0.652 177.478 176.870 -0.073 0.000 1.138 222 L CA 0.019 54.786 54.840 -0.123 0.000 0.832 222 L CB 1.133 43.072 42.059 -0.200 0.000 1.124 222 L HN 0.090 nan 8.230 nan 0.000 0.454 223 K N 2.224 122.593 120.400 -0.052 0.000 2.482 223 K HA 0.451 4.769 4.320 -0.004 0.000 0.257 223 K C -0.214 176.375 176.600 -0.019 0.000 0.969 223 K CA -0.704 55.565 56.287 -0.030 0.000 0.842 223 K CB 2.174 34.660 32.500 -0.024 0.000 1.359 223 K HN 0.677 nan 8.250 nan 0.000 0.441 224 N N 0.040 118.734 118.700 -0.010 0.000 1.347 224 N HA -0.421 4.317 4.740 -0.004 0.000 0.141 224 N C 1.068 176.580 175.510 0.003 0.000 0.677 224 N CA 1.599 54.647 53.050 -0.003 0.000 1.016 224 N CB -1.026 37.459 38.487 -0.005 0.000 1.268 224 N HN 0.616 nan 8.380 nan 0.000 0.487 225 A N 0.069 122.891 122.820 0.002 0.000 1.902 225 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 225 A C 1.669 179.261 177.584 0.014 0.000 1.181 225 A CA 2.322 54.364 52.037 0.008 0.000 0.623 225 A CB -0.545 18.459 19.000 0.006 0.000 0.818 225 A HN 0.579 nan 8.150 nan 0.000 0.443 226 D N -0.538 119.862 120.400 0.001 0.000 2.117 226 D HA -0.114 4.524 4.640 -0.004 0.000 0.197 226 D C 1.848 178.157 176.300 0.015 0.000 0.987 226 D CA 1.085 55.080 54.000 -0.007 0.000 0.829 226 D CB -0.338 40.435 40.800 -0.045 0.000 0.961 226 D HN 0.298 nan 8.370 nan 0.000 0.460 227 L N 1.333 122.563 121.223 0.013 0.000 2.017 227 L HA -0.158 4.179 4.340 -0.004 0.000 0.208 227 L C 1.561 178.488 176.870 0.095 0.000 1.073 227 L CA 1.723 56.599 54.840 0.060 0.000 0.745 227 L CB -0.869 41.204 42.059 0.023 0.000 0.894 227 L HN -0.028 nan 8.230 nan 0.000 0.432 228 N N -0.592 118.141 118.700 0.055 0.000 2.094 228 N HA -0.203 4.535 4.740 -0.004 0.000 0.191 228 N C 1.824 177.374 175.510 0.068 0.000 1.023 228 N CA 1.568 54.647 53.050 0.049 0.000 0.857 228 N CB -0.337 38.166 38.487 0.028 0.000 1.013 228 N HN 0.518 nan 8.380 nan 0.000 0.426 229 A N 0.314 123.184 122.820 0.082 0.000 1.930 229 A HA -0.062 4.256 4.320 -0.004 0.000 0.217 229 A C 0.953 178.630 177.584 0.155 0.000 1.175 229 A CA 0.626 52.719 52.037 0.093 0.000 0.627 229 A CB -0.571 18.476 19.000 0.079 0.000 0.815 229 A HN 0.252 nan 8.150 nan 0.000 0.443 233 A N -0.319 122.482 122.820 -0.031 0.000 2.019 233 A HA 0.378 4.696 4.320 -0.004 0.000 0.219 233 A C 2.214 179.744 177.584 -0.090 0.000 1.164 233 A CA 2.172 54.177 52.037 -0.053 0.000 0.644 233 A CB -0.657 18.311 19.000 -0.054 0.000 0.805 233 A HN 2.382 nan 8.150 nan 0.000 0.449 234 G N -2.813 105.916 108.800 -0.119 0.000 2.205 234 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.180 234 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.180 234 G C 0.103 174.894 174.900 -0.182 0.000 1.004 234 G CA -0.099 44.928 45.100 -0.122 0.000 0.670 234 G HN 0.770 nan 8.290 nan 0.000 0.496 235 V N 2.223 121.948 119.914 -0.315 0.000 2.585 235 V HA 0.468 4.586 4.120 -0.004 0.000 0.296 235 V C 1.405 177.341 176.094 -0.263 0.000 1.035 235 V CA 1.269 63.318 62.300 -0.418 0.000 1.084 235 V CB 1.404 32.638 31.823 -0.982 0.000 0.953 235 V HN 0.979 nan 8.190 nan 0.000 0.483 236 S N 1.232 116.830 115.700 -0.170 0.000 2.780 236 S HA 0.295 4.762 4.470 -0.004 0.000 0.248 236 S C 0.309 174.867 174.600 -0.070 0.000 1.036 236 S CA 0.177 58.316 58.200 -0.101 0.000 1.061 236 S CB 0.362 63.518 63.200 -0.074 0.000 1.037 236 S HN 0.947 nan 8.310 nan 0.000 0.584 237 S N 0.301 115.959 115.700 -0.070 0.000 2.651 237 S HA 0.796 5.263 4.470 -0.004 0.000 0.279 237 S C -1.839 172.718 174.600 -0.072 0.000 1.148 237 S CA -0.501 57.668 58.200 -0.052 0.000 0.837 237 S CB 2.166 65.354 63.200 -0.021 0.000 1.138 237 S HN 0.199 nan 8.310 nan 0.000 0.478 238 D N -1.387 118.948 120.400 -0.108 0.000 2.655 238 D HA 0.385 5.022 4.640 -0.004 0.000 0.229 238 D C -0.034 176.116 176.300 -0.250 0.000 1.229 238 D CA -0.595 53.265 54.000 -0.233 0.000 0.807 238 D CB 1.187 41.873 40.800 -0.191 0.000 1.514 238 D HN 0.763 nan 8.370 nan 0.000 0.444 239 H N 0.492 119.444 119.070 -0.197 0.000 2.986 239 H HA 0.276 4.829 4.556 -0.004 0.000 0.267 239 H C -0.512 174.702 175.328 -0.190 0.000 1.072 239 H CA -0.223 55.709 56.048 -0.194 0.000 1.202 239 H CB 0.606 30.233 29.762 -0.226 0.000 1.535 239 H HN 0.218 nan 8.280 nan 0.000 0.522 240 E N 2.575 122.537 120.200 -0.396 0.000 1.972 240 E HA 0.209 4.556 4.350 -0.004 0.000 0.292 240 E C -0.280 176.195 176.600 -0.209 0.000 1.193 240 E CA -0.063 56.163 56.400 -0.291 0.000 1.228 240 E CB 0.333 29.710 29.700 -0.539 0.000 1.167 240 E HN 0.468 nan 8.360 nan 0.000 0.479 241 L N 1.546 122.689 121.223 -0.133 0.000 2.276 241 L HA 0.161 4.499 4.340 -0.004 0.000 0.286 241 L C 1.543 178.446 176.870 0.056 0.000 1.061 241 L CA -0.523 54.265 54.840 -0.086 0.000 0.807 241 L CB 1.162 43.077 42.059 -0.240 0.000 1.177 241 L HN 0.127 nan 8.230 nan 0.000 0.429 242 V N -0.650 119.290 119.914 0.043 0.000 3.590 242 V HA 0.229 4.347 4.120 -0.004 0.000 0.265 242 V C 0.684 176.842 176.094 0.106 0.000 1.239 242 V CA 0.590 62.929 62.300 0.064 0.000 1.117 242 V CB -0.006 31.842 31.823 0.042 0.000 0.818 242 V HN 0.824 nan 8.190 nan 0.000 0.451 243 S N -2.044 113.761 115.700 0.175 0.000 2.615 243 S HA 0.604 5.071 4.470 -0.004 0.000 0.268 243 S C 0.790 175.563 174.600 0.287 0.000 1.146 243 S CA 0.028 58.333 58.200 0.174 0.000 0.818 243 S CB 0.786 64.037 63.200 0.084 0.000 1.111 243 S HN 0.667 nan 8.310 nan 0.000 0.465 244 G N 0.754 109.697 108.800 0.239 0.000 2.440 244 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.218 244 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.218 244 G C 1.074 176.035 174.900 0.101 0.000 1.154 244 G CA 1.480 46.714 45.100 0.223 0.000 0.767 244 G HN 0.886 nan 8.290 nan 0.000 0.552 245 E N 0.844 121.085 120.200 0.069 0.000 2.150 245 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 245 E C 1.941 178.549 176.600 0.014 0.000 0.985 245 E CA 1.380 57.800 56.400 0.034 0.000 0.814 245 E CB -0.420 29.296 29.700 0.027 0.000 0.752 245 E HN 0.357 nan 8.360 nan 0.000 0.466 246 D N -0.701 119.711 120.400 0.020 0.000 2.117 246 D HA -0.090 4.548 4.640 -0.004 0.000 0.198 246 D C 0.935 177.201 176.300 -0.056 0.000 0.982 246 D CA 0.425 54.417 54.000 -0.014 0.000 0.828 246 D CB -0.144 40.653 40.800 -0.005 0.000 0.967 246 D HN 0.230 nan 8.370 nan 0.000 0.464 250 K N -0.026 120.340 120.400 -0.057 0.000 2.155 250 K HA 0.101 4.418 4.320 -0.004 0.000 0.203 250 K C 1.647 178.209 176.600 -0.063 0.000 1.052 250 K CA 1.222 57.472 56.287 -0.062 0.000 0.948 250 K CB -0.110 32.337 32.500 -0.088 0.000 0.728 250 K HN 0.309 nan 8.250 nan 0.000 0.448 251 L N 1.521 122.700 121.223 -0.074 0.000 2.017 251 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 251 L C 2.028 178.872 176.870 -0.045 0.000 1.073 251 L CA 1.656 56.455 54.840 -0.069 0.000 0.745 251 L CB -0.432 41.577 42.059 -0.083 0.000 0.894 251 L HN 0.054 nan 8.230 nan 0.000 0.432 252 R N -1.052 119.427 120.500 -0.034 0.000 2.120 252 R HA -0.093 4.245 4.340 -0.004 0.000 0.234 252 R C 2.051 178.340 176.300 -0.018 0.000 1.123 252 R CA 1.157 57.245 56.100 -0.020 0.000 0.975 252 R CB -0.496 29.796 30.300 -0.014 0.000 0.866 252 R HN 0.390 nan 8.270 nan 0.000 0.446 253 A N -0.008 122.800 122.820 -0.021 0.000 2.168 253 A HA 0.143 4.461 4.320 -0.004 0.000 0.215 253 A C 1.484 179.057 177.584 -0.018 0.000 1.152 253 A CA 1.023 53.051 52.037 -0.014 0.000 0.716 253 A CB -0.097 18.897 19.000 -0.010 0.000 0.794 253 A HN 0.467 nan 8.150 nan 0.000 0.465 254 G N -1.722 107.063 108.800 -0.025 0.000 2.134 254 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.209 254 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.209 254 G C -0.021 174.860 174.900 -0.033 0.000 0.993 254 G CA 0.063 45.148 45.100 -0.027 0.000 0.669 254 G HN 0.380 nan 8.290 nan 0.000 0.519 255 L N 1.328 122.527 121.223 -0.039 0.000 2.395 255 L HA 0.444 4.782 4.340 -0.004 0.000 0.269 255 L C 1.190 178.030 176.870 -0.051 0.000 1.133 255 L CA -0.416 54.397 54.840 -0.045 0.000 0.812 255 L CB 0.891 42.921 42.059 -0.048 0.000 1.125 255 L HN 0.114 nan 8.230 nan 0.000 0.452 256 T N 3.925 118.452 114.554 -0.046 0.000 2.853 256 T HA 0.201 4.549 4.350 -0.004 0.000 0.298 256 T C 0.181 174.848 174.700 -0.056 0.000 0.978 256 T CA -0.157 61.917 62.100 -0.044 0.000 1.152 256 T CB -0.010 68.841 68.868 -0.028 0.000 0.914 256 T HN 0.149 nan 8.240 nan 0.000 0.539 257 I N 3.725 124.254 120.570 -0.068 0.000 2.353 257 I HA 0.238 4.405 4.170 -0.004 0.000 0.293 257 I C 0.662 176.744 176.117 -0.059 0.000 0.992 257 I CA -0.472 60.774 61.300 -0.091 0.000 1.268 257 I CB 1.024 38.943 38.000 -0.135 0.000 1.387 257 I HN 0.687 nan 8.210 nan 0.000 0.478 258 E N 5.536 125.712 120.200 -0.039 0.000 2.079 258 E HA 0.226 4.574 4.350 -0.004 0.000 0.252 258 E C -0.608 175.990 176.600 -0.004 0.000 0.992 258 E CA -0.653 55.756 56.400 0.014 0.000 0.829 258 E CB 1.023 30.772 29.700 0.081 0.000 1.158 258 E HN 0.299 nan 8.360 nan 0.000 0.435 259 L N 4.274 125.474 121.223 -0.039 0.000 2.385 259 L HA 0.139 4.477 4.340 -0.004 0.000 0.281 259 L C 0.139 177.022 176.870 0.022 0.000 1.106 259 L CA 0.155 54.955 54.840 -0.066 0.000 0.856 259 L CB -0.032 41.966 42.059 -0.101 0.000 1.186 259 L HN 0.365 nan 8.230 nan 0.000 0.453 260 R N 2.901 123.440 120.500 0.067 0.000 2.598 260 R HA 0.671 5.009 4.340 -0.004 0.000 0.279 260 R C 0.467 176.838 176.300 0.119 0.000 0.984 260 R CA -0.284 55.872 56.100 0.094 0.000 0.999 260 R CB 1.040 31.404 30.300 0.107 0.000 1.114 260 R HN 0.621 nan 8.270 nan 0.000 0.493 261 G N 0.069 108.919 108.800 0.085 0.000 2.986 261 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.213 261 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.213 261 G C 1.168 176.115 174.900 0.079 0.000 1.156 261 G CA 0.228 45.370 45.100 0.069 0.000 0.763 261 G HN 0.753 nan 8.290 nan 0.000 0.547 262 S N 0.170 115.933 115.700 0.104 0.000 2.440 262 S HA -0.146 4.322 4.470 -0.004 0.000 0.240 262 S C 0.738 175.401 174.600 0.104 0.000 1.014 262 S CA 0.782 59.041 58.200 0.098 0.000 0.980 262 S CB -0.328 62.941 63.200 0.115 0.000 0.775 262 S HN 0.375 nan 8.310 nan 0.000 0.499 263 H N 0.846 119.933 119.070 0.027 0.000 2.632 263 H HA 0.462 5.015 4.556 -0.004 0.000 0.258 263 H C 0.332 175.626 175.328 -0.055 0.000 1.278 263 H CA -0.664 55.401 56.048 0.028 0.000 1.352 263 H CB 0.794 30.555 29.762 -0.001 0.000 1.418 263 H HN 0.222 nan 8.280 nan 0.000 0.513 264 D N 0.564 120.994 120.400 0.050 0.000 2.116 264 D HA -0.236 4.402 4.640 -0.004 0.000 0.193 264 D C 2.046 178.274 176.300 -0.121 0.000 0.998 264 D CA 1.451 55.443 54.000 -0.014 0.000 0.836 264 D CB 0.179 41.022 40.800 0.071 0.000 0.951 264 D HN 0.777 nan 8.370 nan 0.000 0.449 265 H N -0.140 118.874 119.070 -0.093 0.000 2.568 265 H HA -0.024 4.530 4.556 -0.003 0.000 0.281 265 H C 1.535 176.726 175.328 -0.228 0.000 1.028 265 H CA 0.546 56.526 56.048 -0.114 0.000 1.199 265 H CB -0.372 29.364 29.762 -0.043 0.000 1.352 265 H HN 0.311 nan 8.280 nan 0.000 0.605 266 L N 0.221 120.987 121.223 -0.761 0.000 2.609 266 L HA 0.097 4.435 4.340 -0.004 0.000 0.230 266 L C 2.421 178.627 176.870 -1.106 0.000 1.087 266 L CA -0.091 54.160 54.840 -0.982 0.000 0.874 266 L CB 0.133 41.467 42.059 -1.208 0.000 1.114 266 L HN 0.125 nan 8.230 nan 0.000 0.488 267 L N 0.587 121.284 121.223 -0.877 0.000 2.013 267 L HA -0.189 4.148 4.340 -0.004 0.000 0.212 267 L C -0.236 176.334 176.870 -0.499 0.000 1.073 267 L CA 1.668 56.069 54.840 -0.731 0.000 0.753 267 L CB -2.056 39.486 42.059 -0.862 0.000 0.890 267 L HN 0.227 nan 8.230 nan 0.000 0.432 268 P HA -0.220 nan 4.420 nan 0.000 0.216 268 P C 1.416 178.666 177.300 -0.083 0.000 1.157 268 P CA 1.539 64.575 63.100 -0.106 0.000 0.880 268 P CB 0.012 31.702 31.700 -0.017 0.000 0.791 269 E N -1.970 118.127 120.200 -0.171 0.000 2.085 269 E HA -0.173 4.175 4.350 -0.004 0.000 0.194 269 E C 1.877 178.531 176.600 0.089 0.000 0.994 269 E CA 1.006 57.360 56.400 -0.077 0.000 0.801 269 E CB -0.352 29.254 29.700 -0.157 0.000 0.743 269 E HN 0.164 nan 8.360 nan 0.000 0.453 270 F N -0.107 119.805 119.950 -0.063 0.000 2.128 270 F HA -0.116 4.407 4.527 -0.006 0.000 0.295 270 F C 2.305 178.098 175.800 -0.012 0.000 1.100 270 F CA 0.441 58.412 58.000 -0.048 0.000 1.260 270 F CB -1.108 37.848 39.000 -0.072 0.000 1.009 270 F HN -0.110 nan 8.300 nan 0.000 0.476 271 V N 0.306 120.323 119.914 0.173 0.000 2.343 271 V HA -0.286 3.832 4.120 -0.004 0.000 0.247 271 V C 2.673 178.834 176.094 0.111 0.000 1.051 271 V CA 1.733 64.110 62.300 0.128 0.000 1.036 271 V CB -1.423 30.456 31.823 0.094 0.000 0.654 271 V HN 0.321 nan 8.190 nan 0.000 0.451 272 A N 0.079 122.952 122.820 0.087 0.000 1.883 272 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 272 A C 2.424 180.060 177.584 0.087 0.000 1.186 272 A CA 2.295 54.376 52.037 0.074 0.000 0.624 272 A CB -0.873 18.159 19.000 0.053 0.000 0.822 272 A HN 0.592 nan 8.150 nan 0.000 0.444 273 A N -0.587 122.294 122.820 0.100 0.000 1.972 273 A HA 0.016 4.334 4.320 -0.004 0.000 0.219 273 A C 2.154 179.787 177.584 0.082 0.000 1.169 273 A CA 1.478 53.566 52.037 0.084 0.000 0.635 273 A CB -0.509 18.543 19.000 0.087 0.000 0.810 273 A HN 0.483 nan 8.150 nan 0.000 0.446 274 L N -0.689 120.603 121.223 0.115 0.000 2.131 274 L HA -0.109 4.229 4.340 -0.004 0.000 0.206 274 L C 2.237 179.276 176.870 0.282 0.000 1.087 274 L CA 0.854 55.787 54.840 0.155 0.000 0.767 274 L CB -0.576 41.609 42.059 0.210 0.000 0.917 274 L HN 0.288 nan 8.230 nan 0.000 0.441 275 N N -0.301 118.538 118.700 0.231 0.000 2.120 275 N HA -0.139 4.599 4.740 -0.004 0.000 0.188 275 N C 1.852 177.463 175.510 0.168 0.000 1.024 275 N CA 1.807 54.969 53.050 0.187 0.000 0.852 275 N CB -0.501 38.018 38.487 0.054 0.000 1.003 275 N HN 0.225 nan 8.380 nan 0.000 0.424 276 T N 1.695 116.320 114.554 0.120 0.000 2.708 276 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 276 T C 1.945 176.707 174.700 0.104 0.000 1.037 276 T CA 0.558 62.715 62.100 0.095 0.000 1.146 276 T CB -0.396 68.513 68.868 0.069 0.000 0.865 276 T HN 0.060 nan 8.240 nan 0.000 0.435 277 L N 0.974 122.254 121.223 0.094 0.000 2.013 277 L HA 0.064 4.402 4.340 -0.004 0.000 0.212 277 L C 1.957 178.920 176.870 0.155 0.000 1.073 277 L CA 2.370 57.255 54.840 0.076 0.000 0.753 277 L CB -1.009 41.027 42.059 -0.039 0.000 0.890 277 L HN 0.573 nan 8.230 nan 0.000 0.432 278 G N -2.352 106.579 108.800 0.219 0.000 2.179 278 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.220 278 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.220 278 G C 0.215 175.321 174.900 0.344 0.000 0.990 278 G CA 0.206 45.506 45.100 0.334 0.000 0.646 278 G HN 0.953 nan 8.290 nan 0.000 0.517 279 H N -2.172 116.813 119.070 -0.142 0.000 2.981 279 H HA 0.642 5.195 4.556 -0.006 0.000 0.327 279 H C -1.474 173.256 175.328 -0.996 0.000 1.342 279 H CA -1.137 54.530 56.048 -0.635 0.000 1.123 279 H CB 1.195 30.768 29.762 -0.315 0.000 1.851 279 H HN 0.605 nan 8.280 nan 0.000 0.531 280 L N 2.681 123.129 121.223 -1.293 0.000 2.255 280 L HA 0.430 4.768 4.340 -0.004 0.000 0.289 280 L C -2.602 173.967 176.870 -0.501 0.000 1.046 280 L CA -1.394 52.901 54.840 -0.909 0.000 0.816 280 L CB 0.633 42.222 42.059 -0.783 0.000 1.197 280 L HN 0.391 nan 8.230 nan 0.000 0.427 281 P HA 0.042 nan 4.420 nan 0.000 0.268 281 P C -0.309 176.915 177.300 -0.127 0.000 1.208 281 P CA -0.180 62.798 63.100 -0.203 0.000 0.777 281 P CB 0.409 31.998 31.700 -0.185 0.000 0.875 282 Q N 0.386 120.149 119.800 -0.062 0.000 2.482 282 Q HA -0.045 4.293 4.340 -0.004 0.000 0.209 282 Q C 0.557 176.529 176.000 -0.047 0.000 0.961 282 Q CA 1.111 56.883 55.803 -0.052 0.000 0.945 282 Q CB -0.670 28.050 28.738 -0.031 0.000 1.012 282 Q HN 0.484 nan 8.270 nan 0.000 0.515 283 T N -2.510 112.011 114.554 -0.056 0.000 3.107 283 T HA 0.233 4.581 4.350 -0.004 0.000 0.249 283 T C 0.576 175.240 174.700 -0.060 0.000 1.096 283 T CA -0.324 61.746 62.100 -0.051 0.000 1.012 283 T CB 0.213 69.050 68.868 -0.052 0.000 0.977 283 T HN 0.036 nan 8.240 nan 0.000 0.527 284 V N 3.696 123.566 119.914 -0.075 0.000 2.432 284 V HA 0.497 4.615 4.120 -0.004 0.000 0.271 284 V C 0.771 176.839 176.094 -0.044 0.000 1.046 284 V CA -0.444 61.812 62.300 -0.075 0.000 0.945 284 V CB 0.622 32.389 31.823 -0.094 0.000 0.992 284 V HN 0.707 nan 8.190 nan 0.000 0.471 285 T N 3.807 118.342 114.554 -0.031 0.000 2.910 285 T HA 0.822 5.170 4.350 -0.004 0.000 0.287 285 T C -0.685 174.013 174.700 -0.004 0.000 1.050 285 T CA -0.880 61.216 62.100 -0.007 0.000 1.011 285 T CB 1.634 70.506 68.868 0.006 0.000 1.195 285 T HN 0.289 nan 8.240 nan 0.000 0.540 286 L N 0.706 121.936 121.223 0.010 0.000 2.333 286 L HA 0.842 5.180 4.340 -0.004 0.000 0.269 286 L C 0.072 176.959 176.870 0.029 0.000 1.010 286 L CA -1.089 53.759 54.840 0.014 0.000 0.818 286 L CB 1.950 44.012 42.059 0.006 0.000 1.306 286 L HN 1.154 nan 8.230 nan 0.000 0.430 287 C N -1.609 117.712 119.300 0.036 0.000 3.241 287 C HA 0.632 5.090 4.460 -0.004 0.000 0.312 287 C C 1.173 176.183 174.990 0.034 0.000 1.350 287 C CA 0.096 59.140 59.018 0.043 0.000 1.415 287 C CB 1.449 29.242 27.740 0.087 0.000 1.770 287 C HN 0.965 nan 8.230 nan 0.000 0.466 288 T N -2.560 112.000 114.554 0.011 0.000 3.039 288 T HA 0.175 4.523 4.350 -0.004 0.000 0.250 288 T C 0.777 175.477 174.700 -0.001 0.000 1.052 288 T CA 1.523 63.628 62.100 0.008 0.000 1.125 288 T CB -0.310 68.564 68.868 0.010 0.000 0.908 288 T HN 1.212 nan 8.240 nan 0.000 0.473 289 D N 2.508 122.882 120.400 -0.043 0.000 4.344 289 D HA -0.182 4.456 4.640 -0.004 0.000 0.144 289 D C -0.929 175.354 176.300 -0.027 0.000 0.730 289 D CA 2.304 56.280 54.000 -0.039 0.000 1.156 289 D CB -1.426 39.424 40.800 0.083 0.000 0.570 289 D HN 0.659 nan 8.370 nan 0.000 0.533 290 D N 0.794 121.189 120.400 -0.008 0.000 2.440 290 D HA 0.479 5.117 4.640 -0.004 0.000 0.239 290 D C -0.420 175.748 176.300 -0.221 0.000 1.084 290 D CA -0.561 53.377 54.000 -0.104 0.000 0.843 290 D CB 1.306 42.010 40.800 -0.159 0.000 1.097 290 D HN 0.178 nan 8.370 nan 0.000 0.531 291 V N 3.034 122.842 119.914 -0.177 0.000 2.350 291 V HA 0.260 4.378 4.120 -0.004 0.000 0.285 291 V C -0.044 175.966 176.094 -0.141 0.000 1.014 291 V CA -0.853 61.362 62.300 -0.142 0.000 0.831 291 V CB 0.423 32.237 31.823 -0.014 0.000 1.000 291 V HN 0.346 nan 8.190 nan 0.000 0.433 292 F N 7.464 127.338 119.950 -0.127 0.000 2.589 292 F HA 0.198 4.723 4.527 -0.004 0.000 0.352 292 F C -0.558 175.112 175.800 -0.217 0.000 1.168 292 F CA -1.520 56.309 58.000 -0.285 0.000 1.353 292 F CB 0.166 38.979 39.000 -0.312 0.000 1.116 292 F HN 0.345 nan 8.300 nan 0.000 0.608 293 P HA -0.184 nan 4.420 nan 0.000 0.216 293 P C 0.906 178.240 177.300 0.057 0.000 1.150 293 P CA 1.803 64.889 63.100 -0.024 0.000 0.837 293 P CB -0.073 31.589 31.700 -0.063 0.000 0.786 294 D N 0.240 120.722 120.400 0.138 0.000 2.117 294 D HA -0.192 4.446 4.640 -0.004 0.000 0.197 294 D C 1.444 177.824 176.300 0.134 0.000 0.987 294 D CA 1.233 55.338 54.000 0.175 0.000 0.829 294 D CB -1.236 39.719 40.800 0.258 0.000 0.961 294 D HN 0.108 nan 8.370 nan 0.000 0.460 295 D N 0.196 120.690 120.400 0.156 0.000 2.117 295 D HA -0.096 4.542 4.640 -0.004 0.000 0.198 295 D C 2.249 178.586 176.300 0.062 0.000 0.982 295 D CA 0.381 54.450 54.000 0.115 0.000 0.828 295 D CB -0.408 40.471 40.800 0.132 0.000 0.967 295 D HN 0.153 nan 8.370 nan 0.000 0.464 296 L N 0.890 122.139 121.223 0.044 0.000 2.013 296 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 296 L C 2.183 179.041 176.870 -0.020 0.000 1.073 296 L CA 1.454 56.289 54.840 -0.009 0.000 0.753 296 L CB -0.779 41.263 42.059 -0.029 0.000 0.890 296 L HN 0.023 nan 8.230 nan 0.000 0.432 297 L N -0.963 120.264 121.223 0.006 0.000 2.005 297 L HA -0.173 4.165 4.340 -0.004 0.000 0.207 297 L C 2.460 179.339 176.870 0.015 0.000 1.072 297 L CA 1.748 56.591 54.840 0.006 0.000 0.744 297 L CB -0.852 41.222 42.059 0.025 0.000 0.895 297 L HN 0.350 nan 8.230 nan 0.000 0.433 298 Q N -0.176 119.645 119.800 0.034 0.000 2.049 298 Q HA -0.006 4.332 4.340 -0.004 0.000 0.198 298 Q C 2.101 178.119 176.000 0.030 0.000 0.971 298 Q CA 1.365 57.188 55.803 0.034 0.000 0.833 298 Q CB -1.052 27.713 28.738 0.046 0.000 0.896 298 Q HN 0.626 nan 8.270 nan 0.000 0.434 299 G N 0.248 109.068 108.800 0.033 0.000 2.639 299 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.216 299 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.216 299 G C 1.278 176.188 174.900 0.017 0.000 1.267 299 G CA 1.350 46.467 45.100 0.028 0.000 0.801 299 G HN 0.500 nan 8.290 nan 0.000 0.592 300 G N -0.693 108.106 108.800 -0.002 0.000 2.850 300 G HA2 0.464 4.422 3.960 -0.004 0.000 0.207 300 G HA3 0.464 4.422 3.960 -0.004 0.000 0.207 300 G C 0.985 175.867 174.900 -0.030 0.000 1.174 300 G CA 1.075 46.161 45.100 -0.023 0.000 0.844 300 G HN 0.801 nan 8.290 nan 0.000 0.635 301 G N -0.083 108.689 108.800 -0.046 0.000 3.075 301 G HA2 0.372 4.330 3.960 -0.004 0.000 0.156 301 G HA3 0.372 4.330 3.960 -0.004 0.000 0.156 301 G C 1.045 175.947 174.900 0.003 0.000 1.403 301 G CA 0.112 45.197 45.100 -0.026 0.000 1.033 301 G HN 0.292 nan 8.290 nan 0.000 0.589 302 L N 1.096 122.331 121.223 0.020 0.000 2.127 302 L HA -0.083 4.255 4.340 -0.004 0.000 0.211 302 L C 2.723 179.583 176.870 -0.016 0.000 1.089 302 L CA 2.607 57.455 54.840 0.013 0.000 0.757 302 L CB -0.549 41.528 42.059 0.031 0.000 0.899 302 L HN 0.660 nan 8.230 nan 0.000 0.434 303 D N -1.378 119.022 120.400 -0.000 0.000 2.158 303 D HA -0.311 4.327 4.640 -0.004 0.000 0.197 303 D C 1.608 177.852 176.300 -0.093 0.000 0.995 303 D CA 1.714 55.697 54.000 -0.030 0.000 0.846 303 D CB -0.594 40.248 40.800 0.069 0.000 0.941 303 D HN 0.414 nan 8.370 nan 0.000 0.456 304 D N -0.217 120.159 120.400 -0.040 0.000 2.312 304 D HA -0.060 4.578 4.640 -0.004 0.000 0.211 304 D C 2.090 178.365 176.300 -0.042 0.000 0.964 304 D CA 0.224 54.206 54.000 -0.030 0.000 0.877 304 D CB 0.277 41.080 40.800 0.004 0.000 0.924 304 D HN 0.100 nan 8.370 nan 0.000 0.515 305 V N -0.480 119.404 119.914 -0.050 0.000 2.379 305 V HA -0.164 3.954 4.120 -0.004 0.000 0.245 305 V C 2.535 178.571 176.094 -0.097 0.000 1.044 305 V CA 0.894 63.170 62.300 -0.040 0.000 1.036 305 V CB -0.280 31.534 31.823 -0.015 0.000 0.664 305 V HN 0.091 nan 8.190 nan 0.000 0.453 306 V N 0.451 120.241 119.914 -0.206 0.000 2.255 306 V HA -0.328 3.790 4.120 -0.004 0.000 0.247 306 V C 2.580 178.401 176.094 -0.456 0.000 1.051 306 V CA 2.676 64.733 62.300 -0.406 0.000 1.018 306 V CB -0.824 30.572 31.823 -0.712 0.000 0.641 306 V HN 0.525 nan 8.190 nan 0.000 0.445 307 R N -0.019 120.232 120.500 -0.415 0.000 2.073 307 R HA -0.168 4.170 4.340 -0.004 0.000 0.234 307 R C 2.537 178.831 176.300 -0.010 0.000 1.134 307 R CA 1.774 57.769 56.100 -0.175 0.000 0.952 307 R CB -0.203 30.077 30.300 -0.034 0.000 0.850 307 R HN 0.436 nan 8.270 nan 0.000 0.433 308 R N 0.095 120.609 120.500 0.022 0.000 2.092 308 R HA -0.048 4.289 4.340 -0.004 0.000 0.231 308 R C 2.416 178.860 176.300 0.241 0.000 1.119 308 R CA 1.177 57.369 56.100 0.154 0.000 0.970 308 R CB -0.255 30.153 30.300 0.181 0.000 0.864 308 R HN 0.267 nan 8.270 nan 0.000 0.440 309 L N 0.117 121.401 121.223 0.102 0.000 2.056 309 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 309 L C 2.356 179.290 176.870 0.107 0.000 1.078 309 L CA 0.965 55.867 54.840 0.104 0.000 0.749 309 L CB -0.378 41.707 42.059 0.042 0.000 0.901 309 L HN 0.005 nan 8.230 nan 0.000 0.433 310 V N -0.238 119.708 119.914 0.053 0.000 2.287 310 V HA -0.309 3.809 4.120 -0.004 0.000 0.248 310 V C 2.649 178.773 176.094 0.051 0.000 1.053 310 V CA 1.889 64.223 62.300 0.057 0.000 1.027 310 V CB -0.577 31.326 31.823 0.134 0.000 0.646 310 V HN 0.392 nan 8.190 nan 0.000 0.447 311 R N -0.786 119.746 120.500 0.054 0.000 2.159 311 R HA -0.146 4.192 4.340 -0.004 0.000 0.237 311 R C 1.843 178.096 176.300 -0.077 0.000 1.131 311 R CA 1.624 57.706 56.100 -0.030 0.000 0.982 311 R CB -0.492 29.770 30.300 -0.063 0.000 0.868 311 R HN 0.614 nan 8.270 nan 0.000 0.453 312 Y N -1.816 118.474 120.300 -0.016 0.000 2.466 312 Y HA 0.252 4.799 4.550 -0.005 0.000 0.272 312 Y C 1.380 177.264 175.900 -0.026 0.000 1.169 312 Y CA 0.705 58.793 58.100 -0.019 0.000 1.285 312 Y CB 1.089 39.539 38.460 -0.017 0.000 1.078 312 Y HN 0.294 nan 8.280 nan 0.000 0.523 313 G N -0.230 108.618 108.800 0.080 0.000 2.205 313 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.180 313 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.180 313 G C -0.326 174.549 174.900 -0.042 0.000 1.004 313 G CA -0.428 44.676 45.100 0.007 0.000 0.670 313 G HN 0.109 nan 8.290 nan 0.000 0.496 314 L N 1.642 122.858 121.223 -0.013 0.000 2.380 314 L HA 0.641 4.979 4.340 -0.004 0.000 0.273 314 L C 0.812 177.582 176.870 -0.167 0.000 1.138 314 L CA -0.321 54.471 54.840 -0.081 0.000 0.832 314 L CB 0.512 42.590 42.059 0.032 0.000 1.124 314 L HN 0.159 nan 8.230 nan 0.000 0.454 315 K N 6.752 126.910 120.400 -0.404 0.000 2.489 315 K HA 0.022 4.339 4.320 -0.004 0.000 0.278 315 K C -1.553 174.962 176.600 -0.142 0.000 1.000 315 K CA -0.644 55.411 56.287 -0.387 0.000 1.012 315 K CB 0.293 32.325 32.500 -0.781 0.000 0.903 315 K HN 0.463 nan 8.250 nan 0.000 0.485 316 P HA -0.210 nan 4.420 nan 0.000 0.216 316 P C 0.300 177.662 177.300 0.105 0.000 1.153 316 P CA 1.472 64.621 63.100 0.082 0.000 0.858 316 P CB 0.270 31.999 31.700 0.049 0.000 0.789 317 E N -1.239 119.014 120.200 0.088 0.000 2.110 317 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 317 E C 1.899 178.700 176.600 0.335 0.000 0.988 317 E CA 1.206 57.722 56.400 0.193 0.000 0.804 317 E CB -0.831 28.995 29.700 0.209 0.000 0.745 317 E HN 0.333 nan 8.360 nan 0.000 0.458 318 W N 0.656 121.973 121.300 0.029 0.000 2.409 318 W HA 0.157 4.825 4.660 0.013 0.000 0.299 318 W C 2.472 178.993 176.519 0.003 0.000 1.203 318 W CA 0.609 57.964 57.345 0.017 0.000 1.298 318 W CB -1.233 28.232 29.460 0.010 0.000 1.127 318 W HN 0.106 nan 8.180 nan 0.000 0.528 319 A N 0.212 123.167 122.820 0.226 0.000 1.908 319 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 319 A C 2.132 179.744 177.584 0.047 0.000 1.181 319 A CA 1.736 53.823 52.037 0.084 0.000 0.627 319 A CB -1.007 17.981 19.000 -0.021 0.000 0.818 319 A HN 0.260 nan 8.150 nan 0.000 0.445 320 L N -1.503 119.769 121.223 0.082 0.000 2.109 320 L HA -0.100 4.238 4.340 -0.004 0.000 0.207 320 L C 2.748 179.680 176.870 0.103 0.000 1.086 320 L CA 1.328 56.226 54.840 0.096 0.000 0.760 320 L CB -0.436 41.724 42.059 0.168 0.000 0.910 320 L HN 0.457 nan 8.230 nan 0.000 0.437 321 R N 0.572 121.142 120.500 0.117 0.000 2.083 321 R HA -0.216 4.122 4.340 -0.004 0.000 0.237 321 R C 2.339 178.669 176.300 0.051 0.000 1.137 321 R CA 1.709 57.859 56.100 0.083 0.000 0.951 321 R CB -0.287 30.056 30.300 0.072 0.000 0.851 321 R HN 0.332 nan 8.270 nan 0.000 0.434 322 A N 0.431 123.280 122.820 0.048 0.000 1.940 322 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 322 A C 2.241 179.841 177.584 0.026 0.000 1.176 322 A CA 1.750 53.801 52.037 0.024 0.000 0.631 322 A CB -0.654 18.360 19.000 0.023 0.000 0.814 322 A HN 0.556 nan 8.150 nan 0.000 0.446 323 A N -1.223 121.618 122.820 0.034 0.000 2.167 323 A HA 0.205 4.523 4.320 -0.004 0.000 0.214 323 A C 1.970 179.584 177.584 0.050 0.000 1.151 323 A CA 2.024 54.081 52.037 0.035 0.000 0.735 323 A CB -0.496 18.518 19.000 0.025 0.000 0.802 323 A HN 0.697 nan 8.150 nan 0.000 0.467 324 T N -3.908 110.678 114.554 0.054 0.000 3.426 324 T HA 0.152 4.500 4.350 -0.004 0.000 0.195 324 T C 1.545 176.269 174.700 0.041 0.000 0.963 324 T CA 0.507 62.640 62.100 0.056 0.000 1.154 324 T CB -0.842 68.070 68.868 0.073 0.000 1.377 324 T HN 0.109 nan 8.240 nan 0.000 0.342 325 L N 2.725 123.972 121.223 0.041 0.000 2.042 325 L HA 0.030 4.368 4.340 -0.004 0.000 0.210 325 L C 2.011 178.892 176.870 0.019 0.000 1.076 325 L CA 2.062 56.919 54.840 0.029 0.000 0.749 325 L CB -1.290 40.786 42.059 0.028 0.000 0.893 325 L HN 0.299 nan 8.230 nan 0.000 0.432 326 N N 0.102 118.811 118.700 0.014 0.000 2.166 326 N HA -0.110 4.627 4.740 -0.004 0.000 0.186 326 N C 1.822 177.337 175.510 0.008 0.000 1.019 326 N CA 1.517 54.569 53.050 0.003 0.000 0.856 326 N CB -0.565 37.916 38.487 -0.010 0.000 0.993 326 N HN 0.540 nan 8.380 nan 0.000 0.426 327 A N 0.915 123.745 122.820 0.016 0.000 1.873 327 A HA 0.106 4.424 4.320 -0.004 0.000 0.215 327 A C 2.344 179.942 177.584 0.023 0.000 1.186 327 A CA 1.756 53.806 52.037 0.022 0.000 0.616 327 A CB -0.912 18.105 19.000 0.029 0.000 0.823 327 A HN 0.287 nan 8.150 nan 0.000 0.442 328 A N -1.160 121.674 122.820 0.024 0.000 1.940 328 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 328 A C 2.155 179.749 177.584 0.018 0.000 1.176 328 A CA 1.743 53.793 52.037 0.023 0.000 0.631 328 A CB -0.466 18.548 19.000 0.024 0.000 0.814 328 A HN 0.508 nan 8.150 nan 0.000 0.446 329 Q N -0.787 119.021 119.800 0.013 0.000 2.046 329 Q HA -0.182 4.156 4.340 -0.004 0.000 0.200 329 Q C 2.283 178.287 176.000 0.007 0.000 0.975 329 Q CA 1.777 57.584 55.803 0.008 0.000 0.836 329 Q CB -0.426 28.314 28.738 0.003 0.000 0.896 329 Q HN 0.634 nan 8.270 nan 0.000 0.428 330 R N 1.041 121.545 120.500 0.007 0.000 2.103 330 R HA -0.107 4.231 4.340 -0.004 0.000 0.242 330 R C 2.022 178.330 176.300 0.013 0.000 1.142 330 R CA 1.382 57.486 56.100 0.007 0.000 0.960 330 R CB -0.692 29.614 30.300 0.011 0.000 0.858 330 R HN 0.260 nan 8.270 nan 0.000 0.439 331 L N -0.663 120.571 121.223 0.018 0.000 2.610 331 L HA 0.206 4.544 4.340 -0.004 0.000 0.232 331 L C 1.136 178.017 176.870 0.019 0.000 1.149 331 L CA 0.529 55.382 54.840 0.022 0.000 0.872 331 L CB -0.254 41.822 42.059 0.029 0.000 0.992 331 L HN 0.629 nan 8.230 nan 0.000 0.447 332 G N 0.730 109.538 108.800 0.014 0.000 2.160 332 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.251 332 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.251 332 G C 0.186 175.094 174.900 0.014 0.000 1.008 332 G CA -0.150 44.957 45.100 0.012 0.000 0.724 332 G HN 0.225 nan 8.290 nan 0.000 0.514 333 R N 0.759 121.269 120.500 0.017 0.000 2.332 333 R HA 0.420 4.758 4.340 -0.004 0.000 0.306 333 R C 1.332 177.642 176.300 0.018 0.000 1.117 333 R CA 0.301 56.412 56.100 0.019 0.000 1.108 333 R CB 0.829 31.143 30.300 0.023 0.000 1.126 333 R HN 0.521 nan 8.270 nan 0.000 0.548 334 S N -0.043 115.667 115.700 0.016 0.000 2.650 334 S HA -0.070 4.398 4.470 -0.004 0.000 0.219 334 S C 0.849 175.459 174.600 0.016 0.000 0.960 334 S CA 0.240 58.449 58.200 0.015 0.000 0.925 334 S CB 0.064 63.272 63.200 0.013 0.000 0.775 334 S HN 0.491 nan 8.310 nan 0.000 0.525 335 D N 0.919 121.329 120.400 0.017 0.000 2.350 335 D HA 0.123 4.761 4.640 -0.004 0.000 0.213 335 D C 0.652 176.964 176.300 0.019 0.000 1.031 335 D CA -0.079 53.931 54.000 0.018 0.000 0.861 335 D CB 0.005 40.816 40.800 0.017 0.000 0.926 335 D HN 0.413 nan 8.370 nan 0.000 0.520 336 L N -1.073 120.162 121.223 0.021 0.000 2.331 336 L HA 0.525 4.863 4.340 -0.004 0.000 0.268 336 L C 1.471 178.356 176.870 0.025 0.000 1.015 336 L CA -0.417 54.437 54.840 0.023 0.000 0.807 336 L CB 1.680 43.754 42.059 0.026 0.000 1.293 336 L HN 0.143 nan 8.230 nan 0.000 0.451 337 G N 0.921 109.738 108.800 0.029 0.000 2.162 337 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.260 337 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.260 337 G C -0.745 174.177 174.900 0.037 0.000 0.976 337 G CA 0.432 45.553 45.100 0.035 0.000 0.655 337 G HN 0.441 nan 8.290 nan 0.000 0.533 338 L N -0.300 120.942 121.223 0.032 0.000 2.565 338 L HA 0.681 5.019 4.340 -0.004 0.000 0.261 338 L C -0.573 176.311 176.870 0.022 0.000 0.932 338 L CA -0.854 54.005 54.840 0.031 0.000 0.878 338 L CB 1.439 43.515 42.059 0.027 0.000 1.333 338 L HN 0.088 nan 8.230 nan 0.000 0.409 339 I N 4.981 125.564 120.570 0.021 0.000 2.329 339 I HA 0.633 4.801 4.170 -0.004 0.000 0.295 339 I C 0.205 176.324 176.117 0.002 0.000 1.109 339 I CA 0.446 61.748 61.300 0.004 0.000 1.297 339 I CB 0.452 38.451 38.000 -0.001 0.000 1.433 339 I HN 0.742 nan 8.210 nan 0.000 0.509 340 A N 5.104 127.925 122.820 0.002 0.000 2.589 340 A HA 0.821 5.139 4.320 -0.004 0.000 0.296 340 A C -0.489 177.102 177.584 0.012 0.000 1.062 340 A CA -0.677 51.365 52.037 0.008 0.000 0.686 340 A CB 1.036 20.045 19.000 0.015 0.000 1.282 340 A HN 0.660 nan 8.150 nan 0.000 0.404 341 A N 0.239 123.071 122.820 0.021 0.000 2.540 341 A HA 0.513 4.831 4.320 -0.004 0.000 0.239 341 A C 1.607 179.211 177.584 0.033 0.000 1.061 341 A CA 1.167 53.225 52.037 0.035 0.000 0.758 341 A CB -0.499 18.534 19.000 0.055 0.000 0.991 341 A HN 2.877 nan 8.150 nan 0.000 0.502 342 G N 1.715 110.537 108.800 0.036 0.000 2.195 342 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.246 342 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.246 342 G C 0.458 175.373 174.900 0.024 0.000 0.984 342 G CA 0.505 45.623 45.100 0.030 0.000 0.633 342 G HN 0.889 nan 8.290 nan 0.000 0.525 343 R N -0.287 120.226 120.500 0.021 0.000 2.797 343 R HA 0.611 4.949 4.340 -0.004 0.000 0.251 343 R C 0.493 176.802 176.300 0.015 0.000 1.107 343 R CA -0.946 55.165 56.100 0.017 0.000 1.084 343 R CB 0.952 31.262 30.300 0.016 0.000 1.205 343 R HN 0.216 nan 8.270 nan 0.000 0.515 344 R N 0.312 120.820 120.500 0.014 0.000 2.438 344 R HA 0.157 4.495 4.340 -0.004 0.000 0.287 344 R C -0.369 175.934 176.300 0.006 0.000 1.077 344 R CA 0.081 56.188 56.100 0.012 0.000 1.034 344 R CB 0.852 31.161 30.300 0.014 0.000 0.993 344 R HN 0.727 nan 8.270 nan 0.000 0.459 345 A N 4.767 127.589 122.820 0.003 0.000 3.077 345 A HA 0.101 4.419 4.320 -0.004 0.000 0.255 345 A C -0.932 176.647 177.584 -0.009 0.000 1.728 345 A CA -0.307 51.725 52.037 -0.008 0.000 1.383 345 A CB -0.315 18.678 19.000 -0.012 0.000 1.097 345 A HN 0.665 nan 8.150 nan 0.000 0.634 346 D N 1.006 121.404 120.400 -0.003 0.000 2.347 346 D HA 0.554 5.192 4.640 -0.004 0.000 0.235 346 D C -0.310 175.982 176.300 -0.013 0.000 1.149 346 D CA 0.602 54.599 54.000 -0.004 0.000 0.850 346 D CB 0.817 41.621 40.800 0.008 0.000 1.061 346 D HN 0.406 nan 8.370 nan 0.000 0.487 347 I N 1.439 121.992 120.570 -0.030 0.000 2.656 347 I HA 0.325 4.493 4.170 -0.004 0.000 0.292 347 I C -0.873 175.189 176.117 -0.091 0.000 1.144 347 I CA -1.152 60.118 61.300 -0.050 0.000 1.038 347 I CB 2.675 40.644 38.000 -0.053 0.000 1.244 347 I HN -0.014 nan 8.210 nan 0.000 0.420 348 V N 6.947 126.763 119.914 -0.164 0.000 2.656 348 V HA 0.597 4.715 4.120 -0.004 0.000 0.307 348 V C -1.022 174.839 176.094 -0.387 0.000 1.051 348 V CA -0.445 61.663 62.300 -0.319 0.000 0.893 348 V CB 2.316 33.836 31.823 -0.504 0.000 0.999 348 V HN 0.424 nan 8.190 nan 0.000 0.426 349 V N 7.473 127.224 119.914 -0.271 0.000 2.370 349 V HA 0.513 4.631 4.120 -0.004 0.000 0.279 349 V C -0.571 175.431 176.094 -0.152 0.000 1.029 349 V CA -0.331 61.894 62.300 -0.126 0.000 0.870 349 V CB 1.108 32.988 31.823 0.095 0.000 0.984 349 V HN 0.709 nan 8.190 nan 0.000 0.451 350 F N 2.659 122.690 119.950 0.134 0.000 2.421 350 F HA 0.484 5.009 4.527 -0.002 0.000 0.337 350 F C 1.469 177.331 175.800 0.103 0.000 1.105 350 F CA -0.752 57.312 58.000 0.107 0.000 1.049 350 F CB 1.517 40.577 39.000 0.098 0.000 1.139 350 F HN 0.466 nan 8.300 nan 0.000 0.479 351 E N 1.223 121.575 120.200 0.253 0.000 2.058 351 E HA -0.140 4.207 4.350 -0.004 0.000 0.194 351 E C 0.132 176.838 176.600 0.177 0.000 0.997 351 E CA 1.650 58.137 56.400 0.146 0.000 0.801 351 E CB -0.167 29.577 29.700 0.073 0.000 0.746 351 E HN 0.803 nan 8.360 nan 0.000 0.450 352 D N -2.557 117.878 120.400 0.057 0.000 2.812 352 D HA 0.181 4.819 4.640 -0.004 0.000 0.318 352 D C 0.031 175.967 176.300 -0.607 0.000 1.234 352 D CA -0.674 53.281 54.000 -0.075 0.000 0.989 352 D CB 0.201 40.950 40.800 -0.084 0.000 1.442 352 D HN -0.092 nan 8.370 nan 0.000 0.537 353 L N -0.158 120.563 121.223 -0.837 0.000 2.872 353 L HA 0.399 4.737 4.340 -0.004 0.000 0.245 353 L C 0.786 177.081 176.870 -0.958 0.000 1.211 353 L CA 0.016 54.072 54.840 -1.307 0.000 1.013 353 L CB -0.606 40.944 42.059 -0.849 0.000 1.326 353 L HN 0.397 nan 8.230 nan 0.000 0.525 354 N N 0.234 118.551 118.700 -0.637 0.000 2.646 354 N HA 0.003 4.741 4.740 -0.004 0.000 0.214 354 N C 1.838 177.271 175.510 -0.128 0.000 1.042 354 N CA 0.972 53.867 53.050 -0.257 0.000 0.925 354 N CB 0.106 38.502 38.487 -0.150 0.000 1.383 354 N HN 0.031 nan 8.380 nan 0.000 0.439 355 G N -0.789 107.907 108.800 -0.173 0.000 2.511 355 G HA2 -0.018 3.940 3.960 -0.004 0.000 0.217 355 G HA3 -0.018 3.940 3.960 -0.004 0.000 0.217 355 G C -0.174 174.758 174.900 0.053 0.000 1.133 355 G CA 0.005 45.087 45.100 -0.030 0.000 0.792 355 G HN 0.361 nan 8.290 nan 0.000 0.539 356 F N 0.923 120.759 119.950 -0.191 0.000 2.970 356 F HA -0.181 4.343 4.527 -0.004 0.000 0.251 356 F C 1.226 177.071 175.800 0.075 0.000 0.993 356 F CA 0.503 58.288 58.000 -0.359 0.000 0.869 356 F CB -2.035 36.557 39.000 -0.680 0.000 0.762 356 F HN 0.148 nan 8.300 nan 0.000 0.817 357 S N 0.968 116.791 115.700 0.204 0.000 2.505 357 S HA 0.666 5.134 4.470 -0.004 0.000 0.276 357 S C 0.456 175.237 174.600 0.300 0.000 1.274 357 S CA -0.139 58.192 58.200 0.219 0.000 1.053 357 S CB 0.789 64.049 63.200 0.099 0.000 0.919 357 S HN 0.585 nan 8.310 nan 0.000 0.490 358 A N 6.125 129.086 122.820 0.235 0.000 2.805 358 A HA 0.274 4.592 4.320 -0.004 0.000 0.301 358 A C 1.455 179.025 177.584 -0.023 0.000 1.557 358 A CA -0.439 51.660 52.037 0.103 0.000 1.254 358 A CB -0.249 18.791 19.000 0.066 0.000 1.114 358 A HN 1.052 nan 8.150 nan 0.000 0.553 359 R N 1.124 121.581 120.500 -0.071 0.000 2.080 359 R HA -0.110 4.228 4.340 -0.004 0.000 0.236 359 R C -0.038 175.972 176.300 -0.484 0.000 1.137 359 R CA 1.583 57.517 56.100 -0.276 0.000 0.943 359 R CB -0.088 30.043 30.300 -0.281 0.000 0.846 359 R HN 0.848 nan 8.270 nan 0.000 0.431 360 H N -1.848 117.187 119.070 -0.058 0.000 2.928 360 H HA 0.428 4.982 4.556 -0.005 0.000 0.371 360 H C -1.218 174.052 175.328 -0.096 0.000 1.186 360 H CA -0.848 55.163 56.048 -0.062 0.000 1.134 360 H CB 2.286 32.013 29.762 -0.058 0.000 1.824 360 H HN -0.116 nan 8.280 nan 0.000 0.554 361 V N 2.942 122.897 119.914 0.068 0.000 2.612 361 V HA 0.241 4.359 4.120 -0.004 0.000 0.301 361 V C -0.795 175.303 176.094 0.006 0.000 1.059 361 V CA -0.643 61.656 62.300 -0.002 0.000 0.886 361 V CB 1.994 33.806 31.823 -0.018 0.000 1.007 361 V HN 0.358 nan 8.190 nan 0.000 0.426 362 L N 3.586 124.800 121.223 -0.014 0.000 2.342 362 L HA 0.959 5.297 4.340 -0.004 0.000 0.271 362 L C 0.203 177.067 176.870 -0.011 0.000 1.008 362 L CA -0.337 54.495 54.840 -0.014 0.000 0.818 362 L CB 2.050 44.092 42.059 -0.028 0.000 1.296 362 L HN 0.824 nan 8.230 nan 0.000 0.427 363 A N 0.851 123.668 122.820 -0.004 0.000 2.343 363 A HA 0.625 4.943 4.320 -0.004 0.000 0.308 363 A C 0.261 177.846 177.584 0.002 0.000 1.092 363 A CA -0.462 51.576 52.037 0.001 0.000 0.751 363 A CB 1.016 20.020 19.000 0.006 0.000 1.203 363 A HN 0.703 nan 8.150 nan 0.000 0.452 364 S N 1.101 116.804 115.700 0.004 0.000 3.486 364 S HA -0.136 4.332 4.470 -0.004 0.000 0.371 364 S C 1.409 176.012 174.600 0.005 0.000 1.001 364 S CA 2.011 60.215 58.200 0.006 0.000 1.164 364 S CB -1.452 61.753 63.200 0.009 0.000 0.911 364 S HN 2.770 nan 8.310 nan 0.000 0.472 365 G N 0.138 108.938 108.800 -0.000 0.000 2.159 365 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.256 365 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.256 365 G C -0.146 174.751 174.900 -0.004 0.000 0.977 365 G CA 0.453 45.552 45.100 -0.002 0.000 0.652 365 G HN 0.878 nan 8.290 nan 0.000 0.531 366 R N 0.303 120.801 120.500 -0.003 0.000 2.437 366 R HA 0.696 5.034 4.340 -0.004 0.000 0.310 366 R C 0.454 176.751 176.300 -0.004 0.000 0.955 366 R CA -0.113 55.986 56.100 -0.002 0.000 0.851 366 R CB 1.035 31.336 30.300 0.003 0.000 1.161 366 R HN 0.689 nan 8.270 nan 0.000 0.446 367 A N 4.079 126.896 122.820 -0.005 0.000 2.476 367 A HA 0.172 4.490 4.320 -0.004 0.000 0.275 367 A C 1.007 178.599 177.584 0.014 0.000 1.133 367 A CA -0.157 51.883 52.037 0.004 0.000 0.797 367 A CB 0.091 19.093 19.000 0.004 0.000 1.081 367 A HN 0.752 nan 8.150 nan 0.000 0.510 368 V N -0.261 119.662 119.914 0.015 0.000 3.621 368 V HA 0.637 4.754 4.120 -0.004 0.000 0.263 368 V C 0.695 176.798 176.094 0.015 0.000 1.272 368 V CA 0.737 63.045 62.300 0.013 0.000 1.080 368 V CB -0.974 30.853 31.823 0.008 0.000 0.816 368 V HN 1.480 nan 8.190 nan 0.000 0.451 369 A N 0.013 122.846 122.820 0.023 0.000 2.594 369 A HA 0.825 5.143 4.320 -0.004 0.000 0.295 369 A C -1.073 176.530 177.584 0.031 0.000 1.071 369 A CA -0.419 51.628 52.037 0.017 0.000 0.685 369 A CB 2.058 21.060 19.000 0.003 0.000 1.285 369 A HN 0.386 nan 8.150 nan 0.000 0.405 370 E N 0.342 120.547 120.200 0.009 0.000 2.304 370 E HA 0.481 4.829 4.350 -0.004 0.000 0.277 370 E C 0.437 177.002 176.600 -0.058 0.000 0.898 370 E CA -0.021 56.365 56.400 -0.023 0.000 0.764 370 E CB 1.485 31.202 29.700 0.029 0.000 1.216 370 E HN 2.255 nan 8.360 nan 0.000 0.419 371 G N 2.658 111.392 108.800 -0.111 0.000 2.203 371 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.263 371 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.263 371 G C 0.901 175.781 174.900 -0.033 0.000 1.012 371 G CA 0.723 45.778 45.100 -0.075 0.000 0.749 371 G HN 1.627 nan 8.290 nan 0.000 0.512 372 G N -1.402 107.384 108.800 -0.023 0.000 2.157 372 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.248 372 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.248 372 G C 0.454 175.349 174.900 -0.008 0.000 0.979 372 G CA 1.378 46.474 45.100 -0.007 0.000 0.650 372 G HN 1.845 nan 8.290 nan 0.000 0.529 376 V N -3.697 116.223 119.914 0.009 0.000 3.113 376 V HA 0.623 4.740 4.120 -0.004 0.000 0.316 376 V C -0.640 175.458 176.094 0.008 0.000 1.125 376 V CA -0.833 61.472 62.300 0.008 0.000 1.026 376 V CB 2.241 34.069 31.823 0.007 0.000 1.080 376 V HN 0.148 nan 8.190 nan 0.000 0.444 377 D N 0.645 121.050 120.400 0.007 0.000 2.424 377 D HA 0.314 4.952 4.640 -0.004 0.000 0.244 377 D C -0.462 175.842 176.300 0.007 0.000 1.134 377 D CA 0.165 54.169 54.000 0.008 0.000 0.881 377 D CB 0.575 41.379 40.800 0.006 0.000 1.191 377 D HN 0.624 nan 8.370 nan 0.000 0.445 378 I N 5.165 125.741 120.570 0.009 0.000 2.355 378 I HA 0.274 4.442 4.170 -0.004 0.000 0.288 378 I C -1.999 174.124 176.117 0.010 0.000 0.999 378 I CA -2.117 59.189 61.300 0.010 0.000 1.163 378 I CB 1.593 39.601 38.000 0.014 0.000 1.316 378 I HN 0.334 nan 8.210 nan 0.000 0.454 379 P HA 0.154 nan 4.420 nan 0.000 0.276 379 P C -0.037 177.263 177.300 0.001 0.000 1.235 379 P CA -0.195 62.906 63.100 0.000 0.000 0.772 379 P CB 0.681 32.374 31.700 -0.011 0.000 0.871 380 T N 0.079 114.641 114.554 0.013 0.000 2.810 380 T HA 0.451 4.799 4.350 -0.004 0.000 0.277 380 T C -0.341 174.366 174.700 0.012 0.000 0.973 380 T CA -0.568 61.549 62.100 0.028 0.000 0.949 380 T CB 0.823 69.724 68.868 0.055 0.000 1.075 380 T HN 0.501 nan 8.240 nan 0.000 0.537 381 C N 1.636 120.964 119.300 0.046 0.000 2.482 381 C HA 0.502 4.960 4.460 -0.004 0.000 0.317 381 C C -0.297 174.804 174.990 0.184 0.000 1.197 381 C CA -0.695 58.333 59.018 0.018 0.000 1.432 381 C CB 0.581 28.194 27.740 -0.213 0.000 2.062 381 C HN 1.073 nan 8.230 nan 0.000 0.471 382 D N 2.753 123.245 120.400 0.152 0.000 2.581 382 D HA -0.013 4.625 4.640 -0.004 0.000 0.238 382 D C 1.380 177.911 176.300 0.386 0.000 1.145 382 D CA 0.862 54.980 54.000 0.197 0.000 0.866 382 D CB 1.040 41.920 40.800 0.133 0.000 1.151 382 D HN 0.776 nan 8.370 nan 0.000 0.500 383 T N -0.221 114.467 114.554 0.223 0.000 3.086 383 T HA 0.002 4.349 4.350 -0.004 0.000 0.250 383 T C 1.686 176.308 174.700 -0.130 0.000 1.074 383 T CA 0.301 62.423 62.100 0.037 0.000 0.988 383 T CB -0.133 68.730 68.868 -0.008 0.000 0.988 383 T HN 0.293 nan 8.240 nan 0.000 0.530 384 T N 2.571 117.109 114.554 -0.027 0.000 2.592 384 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 384 T C 1.954 176.573 174.700 -0.135 0.000 1.060 384 T CA 1.827 63.894 62.100 -0.056 0.000 1.167 384 T CB -0.832 68.034 68.868 -0.004 0.000 0.863 384 T HN 0.302 nan 8.240 nan 0.000 0.431 385 V N 1.431 121.238 119.914 -0.180 0.000 2.546 385 V HA -0.135 3.983 4.120 -0.004 0.000 0.254 385 V C 2.210 177.996 176.094 -0.514 0.000 1.076 385 V CA 1.474 63.604 62.300 -0.284 0.000 1.087 385 V CB -0.729 30.951 31.823 -0.238 0.000 0.674 385 V HN 0.496 nan 8.190 nan 0.000 0.470 386 L N -1.331 119.535 121.223 -0.594 0.000 2.509 386 L HA 0.096 4.434 4.340 -0.004 0.000 0.222 386 L C 1.029 177.812 176.870 -0.144 0.000 1.123 386 L CA 0.387 54.927 54.840 -0.500 0.000 0.856 386 L CB -0.365 41.327 42.059 -0.612 0.000 0.985 386 L HN 0.209 nan 8.230 nan 0.000 0.456 387 K N 0.373 120.697 120.400 -0.126 0.000 2.126 387 K HA 0.433 4.751 4.320 -0.004 0.000 0.257 387 K C 0.976 177.580 176.600 0.007 0.000 1.007 387 K CA 0.377 56.641 56.287 -0.038 0.000 0.928 387 K CB 0.684 33.163 32.500 -0.035 0.000 1.013 387 K HN 0.082 nan 8.250 nan 0.000 0.473 388 G N 0.804 109.616 108.800 0.021 0.000 2.149 388 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.235 388 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.235 388 G C 0.092 175.022 174.900 0.049 0.000 1.018 388 G CA 0.414 45.531 45.100 0.028 0.000 0.728 388 G HN 0.652 nan 8.290 nan 0.000 0.508 392 L N -2.227 118.983 121.223 -0.021 0.000 2.672 392 L HA 0.724 5.062 4.340 -0.004 0.000 0.256 392 L C -2.946 173.912 176.870 -0.020 0.000 0.946 392 L CA -1.782 53.044 54.840 -0.023 0.000 0.889 392 L CB 1.036 43.067 42.059 -0.046 0.000 1.441 392 L HN -0.095 nan 8.230 nan 0.000 0.418 393 P HA 0.405 nan 4.420 nan 0.000 0.274 393 P C -0.549 176.741 177.300 -0.017 0.000 1.237 393 P CA -0.420 62.671 63.100 -0.014 0.000 0.793 393 P CB 0.545 32.236 31.700 -0.015 0.000 0.977 394 L N 1.449 122.668 121.223 -0.006 0.000 2.543 394 L HA -0.001 4.337 4.340 -0.004 0.000 0.285 394 L C 1.332 178.202 176.870 -0.001 0.000 1.236 394 L CA -0.086 54.756 54.840 0.003 0.000 0.871 394 L CB -0.136 41.929 42.059 0.011 0.000 1.121 394 L HN 0.338 nan 8.230 nan 0.000 0.501 398 N N 1.797 120.453 118.700 -0.073 0.000 2.289 398 N HA -0.097 4.641 4.740 -0.004 0.000 0.184 398 N C 0.741 176.137 175.510 -0.190 0.000 1.016 398 N CA 1.431 54.355 53.050 -0.209 0.000 0.872 398 N CB -0.300 38.094 38.487 -0.154 0.000 0.973 398 N HN 0.541 nan 8.380 nan 0.000 0.433 399 D N -0.354 119.898 120.400 -0.246 0.000 2.228 399 D HA -0.139 4.499 4.640 -0.004 0.000 0.203 399 D C 0.905 176.814 176.300 -0.652 0.000 0.988 399 D CA 0.881 54.578 54.000 -0.505 0.000 0.864 399 D CB -0.144 40.207 40.800 -0.748 0.000 0.928 399 D HN 0.354 nan 8.370 nan 0.000 0.469 400 F N -0.054 119.812 119.950 -0.140 0.000 2.727 400 F HA 0.226 4.751 4.527 -0.004 0.000 0.302 400 F C 0.941 176.646 175.800 -0.160 0.000 1.097 400 F CA -0.056 57.845 58.000 -0.164 0.000 1.330 400 F CB 0.133 39.035 39.000 -0.164 0.000 1.084 400 F HN -0.243 nan 8.300 nan 0.000 0.578 401 L N 0.025 121.209 121.223 -0.065 0.000 2.334 401 L HA 0.540 4.878 4.340 -0.004 0.000 0.272 401 L C -0.390 176.573 176.870 0.155 0.000 1.020 401 L CA -1.171 53.653 54.840 -0.027 0.000 0.812 401 L CB 1.745 43.593 42.059 -0.353 0.000 1.264 401 L HN -0.411 nan 8.230 nan 0.000 0.439 402 V N 1.910 122.009 119.914 0.307 0.000 2.348 402 V HA 0.184 4.302 4.120 -0.004 0.000 0.270 402 V C 0.294 176.607 176.094 0.365 0.000 1.037 402 V CA -0.699 61.788 62.300 0.313 0.000 0.872 402 V CB 0.843 32.862 31.823 0.326 0.000 1.002 402 V HN 0.602 nan 8.190 nan 0.000 0.464 403 K N 3.009 123.570 120.400 0.268 0.000 2.416 403 K HA 0.369 4.687 4.320 -0.004 0.000 0.283 403 K C 0.277 176.856 176.600 -0.035 0.000 1.037 403 K CA 0.351 56.620 56.287 -0.031 0.000 0.995 403 K CB 0.612 33.063 32.500 -0.081 0.000 0.938 403 K HN 0.774 nan 8.250 nan 0.000 0.475 404 S N 1.891 117.534 115.700 -0.095 0.000 2.903 404 S HA 0.263 4.731 4.470 -0.004 0.000 0.314 404 S C -0.136 174.412 174.600 -0.086 0.000 1.177 404 S CA -0.575 57.591 58.200 -0.056 0.000 0.859 404 S CB 1.479 64.671 63.200 -0.013 0.000 1.265 404 S HN 0.699 nan 8.310 nan 0.000 0.584 405 Q N -0.653 119.114 119.800 -0.055 0.000 2.471 405 Q HA 0.250 4.588 4.340 -0.004 0.000 0.259 405 Q C 1.151 177.125 176.000 -0.042 0.000 0.850 405 Q CA 0.374 56.144 55.803 -0.055 0.000 0.981 405 Q CB 0.461 29.173 28.738 -0.044 0.000 1.180 405 Q HN 0.761 nan 8.270 nan 0.000 0.571 406 G N 0.057 108.838 108.800 -0.031 0.000 2.580 406 G HA2 0.269 4.226 3.960 -0.004 0.000 0.225 406 G HA3 0.269 4.226 3.960 -0.004 0.000 0.225 406 G C 0.530 175.417 174.900 -0.022 0.000 1.521 406 G CA 0.545 45.630 45.100 -0.024 0.000 1.068 406 G HN 0.287 nan 8.290 nan 0.000 0.564 407 A N -1.928 120.882 122.820 -0.017 0.000 2.141 407 A HA 0.561 4.879 4.320 -0.004 0.000 0.201 407 A C 0.857 178.434 177.584 -0.012 0.000 1.344 407 A CA 0.773 52.803 52.037 -0.012 0.000 0.971 407 A CB 0.408 19.402 19.000 -0.009 0.000 1.035 407 A HN 0.435 nan 8.150 nan 0.000 0.480 408 K N -1.254 119.137 120.400 -0.015 0.000 2.443 408 K HA 0.711 5.029 4.320 -0.004 0.000 0.251 408 K C -1.854 174.733 176.600 -0.022 0.000 0.972 408 K CA -0.434 55.842 56.287 -0.018 0.000 0.833 408 K CB 2.644 35.135 32.500 -0.015 0.000 1.317 408 K HN 0.155 nan 8.250 nan 0.000 0.441 409 V N 2.548 122.444 119.914 -0.029 0.000 3.000 409 V HA 0.457 4.575 4.120 -0.004 0.000 0.300 409 V C -1.458 174.616 176.094 -0.033 0.000 1.251 409 V CA -0.800 61.482 62.300 -0.029 0.000 0.972 409 V CB 2.143 33.948 31.823 -0.031 0.000 1.065 409 V HN 0.756 nan 8.190 nan 0.000 0.431 410 R N 3.567 124.054 120.500 -0.023 0.000 2.248 410 R HA 0.501 4.839 4.340 -0.004 0.000 0.328 410 R C -1.029 175.262 176.300 -0.014 0.000 1.067 410 R CA -0.363 55.726 56.100 -0.018 0.000 0.924 410 R CB 1.021 31.315 30.300 -0.010 0.000 1.013 410 R HN 0.481 nan 8.270 nan 0.000 0.454 411 L N 2.898 124.108 121.223 -0.023 0.000 2.322 411 L HA 0.497 4.835 4.340 -0.004 0.000 0.281 411 L C -0.609 176.288 176.870 0.046 0.000 1.014 411 L CA -0.253 54.575 54.840 -0.020 0.000 0.815 411 L CB 1.765 43.741 42.059 -0.138 0.000 1.247 411 L HN 0.688 nan 8.230 nan 0.000 0.421 412 A N 2.943 125.832 122.820 0.115 0.000 2.409 412 A HA 0.617 4.935 4.320 -0.004 0.000 0.262 412 A C 0.112 177.833 177.584 0.228 0.000 1.113 412 A CA 0.196 52.360 52.037 0.211 0.000 0.790 412 A CB -0.168 19.015 19.000 0.304 0.000 1.046 412 A HN 0.794 nan 8.150 nan 0.000 0.496 413 T N -0.531 114.155 114.554 0.220 0.000 2.942 413 T HA 0.702 5.050 4.350 -0.004 0.000 0.289 413 T C -0.347 174.417 174.700 0.107 0.000 1.044 413 T CA -0.564 61.641 62.100 0.175 0.000 1.023 413 T CB 1.067 70.025 68.868 0.150 0.000 1.123 413 T HN 0.367 nan 8.240 nan 0.000 0.512 414 I N 2.160 122.754 120.570 0.039 0.000 2.412 414 I HA 0.281 4.448 4.170 -0.004 0.000 0.279 414 I C -0.739 175.413 176.117 0.059 0.000 1.063 414 I CA -0.787 60.474 61.300 -0.065 0.000 1.193 414 I CB 0.535 38.450 38.000 -0.143 0.000 1.370 414 I HN 0.537 nan 8.210 nan 0.000 0.479 415 D N 7.019 127.462 120.400 0.071 0.000 2.308 415 D HA 0.438 5.076 4.640 -0.004 0.000 0.251 415 D C -0.051 176.348 176.300 0.166 0.000 1.127 415 D CA 0.050 54.136 54.000 0.144 0.000 0.876 415 D CB 0.725 41.600 40.800 0.125 0.000 1.176 415 D HN 0.317 nan 8.370 nan 0.000 0.446 416 R N 0.411 121.051 120.500 0.233 0.000 1.005 416 R HA -0.087 4.251 4.340 -0.004 0.000 0.429 416 R C -2.684 173.730 176.300 0.191 0.000 1.360 416 R CA -0.398 55.808 56.100 0.177 0.000 1.140 416 R CB -1.020 29.366 30.300 0.143 0.000 3.349 416 R HN 0.341 nan 8.270 nan 0.000 0.512 417 P HA 0.104 nan 4.420 nan 0.000 0.281 417 P C 0.119 177.309 177.300 -0.183 0.000 1.249 417 P CA -0.239 62.733 63.100 -0.213 0.000 0.810 417 P CB 1.453 32.615 31.700 -0.896 0.000 1.008 418 R N 0.653 121.036 120.500 -0.195 0.000 1.206 418 R HA -0.248 4.090 4.340 -0.004 0.000 0.020 418 R C -0.122 175.855 176.300 -0.538 0.000 0.960 418 R CA 1.893 57.700 56.100 -0.490 0.000 1.963 418 R CB -1.961 27.769 30.300 -0.951 0.000 0.163 418 R HN 0.420 nan 8.270 nan 0.000 0.724 419 F N 2.422 122.283 119.950 -0.149 0.000 2.509 419 F HA 0.306 4.830 4.527 -0.004 0.000 0.344 419 F C 0.305 176.080 175.800 -0.043 0.000 1.197 419 F CA 0.077 58.018 58.000 -0.098 0.000 1.294 419 F CB 1.082 40.001 39.000 -0.136 0.000 1.643 419 F HN -0.059 nan 8.300 nan 0.000 0.596 420 T N 2.682 117.264 114.554 0.048 0.000 2.916 420 T HA 0.332 4.680 4.350 -0.004 0.000 0.303 420 T C -0.091 174.563 174.700 -0.078 0.000 1.025 420 T CA -0.097 61.972 62.100 -0.051 0.000 1.142 420 T CB 0.420 69.138 68.868 -0.250 0.000 0.947 420 T HN 0.652 nan 8.240 nan 0.000 0.544 421 Q N 1.879 121.627 119.800 -0.086 0.000 2.391 421 Q HA 0.338 4.676 4.340 -0.004 0.000 0.279 421 Q C -1.576 174.404 176.000 -0.033 0.000 1.028 421 Q CA -1.138 54.641 55.803 -0.040 0.000 0.836 421 Q CB 0.882 29.664 28.738 0.073 0.000 1.414 421 Q HN 0.592 nan 8.270 nan 0.000 0.397 422 W N 1.106 122.421 121.300 0.025 0.000 2.193 422 W HA 0.496 5.154 4.660 -0.003 0.000 0.338 422 W C 0.854 177.396 176.519 0.039 0.000 1.310 422 W CA 1.129 58.490 57.345 0.027 0.000 1.243 422 W CB 0.967 30.439 29.460 0.019 0.000 1.165 422 W HN 0.849 nan 8.180 nan 0.000 0.566 423 G N 0.938 109.938 108.800 0.334 0.000 2.766 423 G HA2 0.605 4.563 3.960 -0.004 0.000 0.288 423 G HA3 0.605 4.563 3.960 -0.004 0.000 0.288 423 G C -1.937 173.081 174.900 0.197 0.000 1.408 423 G CA -0.743 44.484 45.100 0.213 0.000 0.852 423 G HN 0.406 nan 8.290 nan 0.000 0.487 424 E N -1.106 119.169 120.200 0.126 0.000 2.343 424 E HA 0.590 4.938 4.350 -0.004 0.000 0.278 424 E C -1.512 175.122 176.600 0.057 0.000 0.910 424 E CA -0.539 55.914 56.400 0.088 0.000 0.757 424 E CB 2.593 32.330 29.700 0.061 0.000 1.218 424 E HN 0.523 nan 8.360 nan 0.000 0.435 425 T N 2.011 116.583 114.554 0.031 0.000 2.778 425 T HA 0.450 4.798 4.350 -0.004 0.000 0.293 425 T C -1.605 173.083 174.700 -0.019 0.000 1.144 425 T CA -0.535 61.569 62.100 0.007 0.000 1.010 425 T CB 1.425 70.295 68.868 0.003 0.000 1.325 425 T HN 0.456 nan 8.240 nan 0.000 0.515 426 E N 0.471 120.655 120.200 -0.027 0.000 2.183 426 E HA 0.737 5.085 4.350 -0.004 0.000 0.271 426 E C -1.043 175.520 176.600 -0.061 0.000 0.919 426 E CA -0.652 55.726 56.400 -0.036 0.000 0.781 426 E CB 1.852 31.540 29.700 -0.020 0.000 1.140 426 E HN 0.750 nan 8.360 nan 0.000 0.402 427 A N 2.656 125.431 122.820 -0.074 0.000 2.455 427 A HA 0.470 4.788 4.320 -0.004 0.000 0.300 427 A C -1.176 176.373 177.584 -0.058 0.000 1.040 427 A CA -0.976 51.005 52.037 -0.092 0.000 0.697 427 A CB 0.981 19.872 19.000 -0.181 0.000 1.265 427 A HN 0.530 nan 8.150 nan 0.000 0.407 428 D N 1.147 121.524 120.400 -0.039 0.000 2.345 428 D HA 0.342 4.980 4.640 -0.004 0.000 0.247 428 D C -0.250 176.045 176.300 -0.008 0.000 1.108 428 D CA 0.286 54.275 54.000 -0.017 0.000 0.894 428 D CB 1.671 42.468 40.800 -0.005 0.000 1.203 428 D HN 0.163 nan 8.370 nan 0.000 0.430 429 V N 3.724 123.639 119.914 0.001 0.000 2.294 429 V HA 0.092 4.210 4.120 -0.004 0.000 0.272 429 V C 0.384 176.496 176.094 0.029 0.000 1.027 429 V CA -0.739 61.572 62.300 0.018 0.000 0.823 429 V CB 0.789 32.611 31.823 -0.001 0.000 1.030 429 V HN 0.208 nan 8.190 nan 0.000 0.457 430 K N 3.598 124.032 120.400 0.057 0.000 2.297 430 K HA 0.379 4.697 4.320 -0.004 0.000 0.286 430 K C 0.258 176.911 176.600 0.088 0.000 1.053 430 K CA 0.153 56.477 56.287 0.063 0.000 0.940 430 K CB 0.797 33.338 32.500 0.068 0.000 1.019 430 K HN 0.850 nan 8.250 nan 0.000 0.475 431 D N 1.108 121.543 120.400 0.058 0.000 3.393 431 D HA -0.248 4.390 4.640 -0.004 0.000 0.178 431 D C 0.946 177.247 176.300 0.001 0.000 1.201 431 D CA 1.988 56.021 54.000 0.056 0.000 1.086 431 D CB -0.966 39.902 40.800 0.113 0.000 0.568 431 D HN 0.655 nan 8.370 nan 0.000 0.637 432 G N -0.867 107.897 108.800 -0.059 0.000 3.181 432 G HA2 0.402 4.359 3.960 -0.004 0.000 0.219 432 G HA3 0.402 4.359 3.960 -0.004 0.000 0.219 432 G C -0.353 174.107 174.900 -0.733 0.000 1.182 432 G CA 0.057 44.915 45.100 -0.403 0.000 0.791 432 G HN 0.199 nan 8.290 nan 0.000 0.537 433 F N -1.226 118.739 119.950 0.025 0.000 2.588 433 F HA 0.425 4.950 4.527 -0.003 0.000 0.310 433 F C 0.062 175.886 175.800 0.040 0.000 1.082 433 F CA -1.212 56.812 58.000 0.040 0.000 0.929 433 F CB 1.728 40.759 39.000 0.052 0.000 1.254 433 F HN -0.265 nan 8.300 nan 0.000 0.455 434 V N 2.785 122.849 119.914 0.251 0.000 2.673 434 V HA 0.043 4.161 4.120 -0.004 0.000 0.303 434 V C -0.073 176.109 176.094 0.147 0.000 1.046 434 V CA -0.292 62.089 62.300 0.135 0.000 1.126 434 V CB 1.156 33.029 31.823 0.083 0.000 0.934 434 V HN 0.550 nan 8.190 nan 0.000 0.487 435 V N 8.022 127.971 119.914 0.059 0.000 2.364 435 V HA 0.344 4.462 4.120 -0.004 0.000 0.272 435 V C -2.037 174.060 176.094 0.005 0.000 1.036 435 V CA -2.139 60.197 62.300 0.060 0.000 0.880 435 V CB 1.720 33.571 31.823 0.048 0.000 0.991 435 V HN 0.853 nan 8.190 nan 0.000 0.460 436 P HA 0.117 nan 4.420 nan 0.000 0.257 436 P C -2.378 174.937 177.300 0.025 0.000 1.189 436 P CA -0.451 62.717 63.100 0.114 0.000 0.780 436 P CB -0.235 31.613 31.700 0.247 0.000 0.772 437 P HA 0.070 nan 4.420 nan 0.000 0.272 437 P C -0.134 177.186 177.300 0.033 0.000 1.230 437 P CA -0.320 62.762 63.100 -0.031 0.000 0.788 437 P CB 0.708 32.358 31.700 -0.083 0.000 0.949 438 E N 0.552 120.773 120.200 0.035 0.000 2.417 438 E HA 0.193 4.541 4.350 -0.004 0.000 0.261 438 E C 0.904 177.548 176.600 0.073 0.000 1.000 438 E CA 0.537 56.970 56.400 0.054 0.000 0.919 438 E CB -0.747 28.978 29.700 0.042 0.000 0.955 438 E HN 0.785 nan 8.360 nan 0.000 0.455 439 G N 2.489 111.348 108.800 0.098 0.000 2.195 439 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.246 439 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.246 439 G C 0.189 175.186 174.900 0.162 0.000 0.984 439 G CA 0.039 45.214 45.100 0.125 0.000 0.633 439 G HN 0.930 nan 8.290 nan 0.000 0.525 440 A N 0.070 122.983 122.820 0.154 0.000 2.310 440 A HA 0.842 5.159 4.320 -0.004 0.000 0.299 440 A C 0.482 178.172 177.584 0.178 0.000 1.147 440 A CA 1.011 53.160 52.037 0.188 0.000 0.818 440 A CB 0.984 20.111 19.000 0.212 0.000 1.096 440 A HN 0.645 nan 8.150 nan 0.000 0.495 444 S N 5.935 121.392 115.700 -0.404 0.000 2.532 444 S HA 0.782 5.250 4.470 -0.004 0.000 0.299 444 S C -1.004 173.460 174.600 -0.227 0.000 1.105 444 S CA -0.560 57.500 58.200 -0.233 0.000 1.018 444 S CB 2.257 65.467 63.200 0.016 0.000 1.021 444 S HN 0.368 nan 8.310 nan 0.000 0.483 445 V N 2.836 122.629 119.914 -0.201 0.000 2.709 445 V HA 0.657 4.774 4.120 -0.004 0.000 0.308 445 V C -0.515 175.498 176.094 -0.135 0.000 1.062 445 V CA -0.606 61.593 62.300 -0.169 0.000 0.901 445 V CB 2.292 34.024 31.823 -0.152 0.000 1.003 445 V HN 0.915 nan 8.190 nan 0.000 0.425 446 T N 3.094 117.575 114.554 -0.122 0.000 2.841 446 T HA 0.349 4.697 4.350 -0.004 0.000 0.285 446 T C -0.475 174.168 174.700 -0.095 0.000 0.991 446 T CA -0.395 61.643 62.100 -0.103 0.000 0.966 446 T CB 0.872 69.664 68.868 -0.127 0.000 0.962 446 T HN 0.741 nan 8.240 nan 0.000 0.438 447 H N 3.451 122.456 119.070 -0.107 0.000 3.107 447 H HA 0.066 4.620 4.556 -0.003 0.000 0.301 447 H C 0.801 176.038 175.328 -0.152 0.000 0.981 447 H CA 0.499 56.486 56.048 -0.103 0.000 1.443 447 H CB 0.577 30.310 29.762 -0.049 0.000 1.479 447 H HN 0.639 nan 8.280 nan 0.000 0.564 448 R N 3.588 123.646 120.500 -0.737 0.000 2.572 448 R HA 0.126 4.464 4.340 -0.004 0.000 0.370 448 R C 0.058 176.022 176.300 -0.561 0.000 1.005 448 R CA -0.088 55.706 56.100 -0.509 0.000 1.146 448 R CB -0.304 29.744 30.300 -0.420 0.000 1.390 448 R HN 0.532 nan 8.270 nan 0.000 0.553 449 H N 0.278 119.101 119.070 -0.412 0.000 2.575 449 H HA 0.375 4.929 4.556 -0.004 0.000 0.267 449 H C 0.774 176.170 175.328 0.114 0.000 0.966 449 H CA 0.657 56.628 56.048 -0.128 0.000 1.165 449 H CB 0.676 30.351 29.762 -0.144 0.000 1.433 449 H HN 0.455 nan 8.280 nan 0.000 0.544 453 E N 1.152 121.296 120.200 -0.093 0.000 2.414 453 E HA 0.342 4.690 4.350 -0.004 0.000 0.263 453 E C -1.926 174.670 176.600 -0.006 0.000 1.000 453 E CA -1.053 55.325 56.400 -0.036 0.000 0.914 453 E CB 0.517 30.194 29.700 -0.039 0.000 0.948 453 E HN 0.312 nan 8.360 nan 0.000 0.444 454 P HA 0.040 nan 4.420 nan 0.000 0.226 454 P C -0.976 176.299 177.300 -0.042 0.000 1.783 454 P CA -0.156 62.947 63.100 0.004 0.000 0.980 454 P CB -0.284 31.410 31.700 -0.010 0.000 1.967 455 T N 0.963 115.491 114.554 -0.043 0.000 2.723 455 T HA 0.203 4.551 4.350 -0.004 0.000 0.297 455 T C 0.745 175.384 174.700 -0.101 0.000 0.925 455 T CA -0.024 62.033 62.100 -0.070 0.000 1.030 455 T CB 0.246 69.083 68.868 -0.052 0.000 0.905 455 T HN 0.257 nan 8.240 nan 0.000 0.502 456 T N 3.178 117.631 114.554 -0.168 0.000 2.870 456 T HA 0.226 4.574 4.350 -0.004 0.000 0.300 456 T C -0.122 174.466 174.700 -0.187 0.000 0.989 456 T CA -0.657 61.308 62.100 -0.226 0.000 1.139 456 T CB 0.223 68.842 68.868 -0.416 0.000 0.920 456 T HN 0.232 nan 8.240 nan 0.000 0.537 457 K N 4.528 124.834 120.400 -0.157 0.000 2.265 457 K HA 0.360 4.678 4.320 -0.004 0.000 0.267 457 K C -0.363 176.141 176.600 -0.160 0.000 0.994 457 K CA -0.546 55.667 56.287 -0.122 0.000 0.860 457 K CB 1.838 34.288 32.500 -0.083 0.000 1.099 457 K HN 0.711 nan 8.250 nan 0.000 0.448 458 T N 1.176 115.636 114.554 -0.158 0.000 2.797 458 T HA 0.579 4.927 4.350 -0.004 0.000 0.279 458 T C 0.166 174.700 174.700 -0.277 0.000 0.991 458 T CA -0.638 61.312 62.100 -0.249 0.000 0.979 458 T CB 1.746 70.452 68.868 -0.271 0.000 0.943 458 T HN 0.699 nan 8.240 nan 0.000 0.444 459 G N 1.046 109.603 108.800 -0.406 0.000 2.816 459 G HA2 0.750 4.708 3.960 -0.004 0.000 0.288 459 G HA3 0.750 4.708 3.960 -0.004 0.000 0.288 459 G C -1.715 172.816 174.900 -0.615 0.000 1.334 459 G CA -0.764 44.142 45.100 -0.323 0.000 0.978 459 G HN 0.566 nan 8.290 nan 0.000 0.493 460 F N 0.395 120.297 119.950 -0.080 0.000 2.500 460 F HA 0.442 4.967 4.527 -0.004 0.000 0.349 460 F C 0.292 176.046 175.800 -0.076 0.000 1.127 460 F CA -0.562 57.395 58.000 -0.072 0.000 0.998 460 F CB 1.711 40.701 39.000 -0.017 0.000 1.237 460 F HN 0.061 nan 8.300 nan 0.000 0.439 461 L N 2.322 123.524 121.223 -0.035 0.000 2.439 461 L HA 0.602 4.940 4.340 -0.004 0.000 0.261 461 L C 0.316 177.278 176.870 0.153 0.000 1.153 461 L CA -0.156 54.661 54.840 -0.039 0.000 0.808 461 L CB 1.146 42.949 42.059 -0.427 0.000 1.126 461 L HN 0.508 nan 8.230 nan 0.000 0.460 462 T N 0.049 114.772 114.554 0.283 0.000 2.912 462 T HA 0.543 4.891 4.350 -0.004 0.000 0.299 462 T C 0.357 175.314 174.700 0.429 0.000 1.052 462 T CA 0.185 62.469 62.100 0.308 0.000 0.996 462 T CB 1.701 70.695 68.868 0.211 0.000 1.070 462 T HN 0.941 nan 8.240 nan 0.000 0.465 463 G N 1.374 110.384 108.800 0.350 0.000 2.132 463 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.234 463 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.234 463 G C 0.170 175.209 174.900 0.230 0.000 0.989 463 G CA -0.119 45.132 45.100 0.252 0.000 0.676 463 G HN 0.721 nan 8.290 nan 0.000 0.522 464 W N 1.045 122.478 121.300 0.223 0.000 2.926 464 W HA 0.523 5.182 4.660 -0.003 0.000 0.419 464 W C 1.447 178.193 176.519 0.380 0.000 0.993 464 W CA 0.555 58.100 57.345 0.334 0.000 2.025 464 W CB 0.239 29.917 29.460 0.363 0.000 1.152 464 W HN 1.156 nan 8.180 nan 0.000 0.659 465 G N 1.551 110.567 108.800 0.361 0.000 2.645 465 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.239 465 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.239 465 G C -0.440 174.630 174.900 0.283 0.000 1.331 465 G CA -0.629 44.590 45.100 0.198 0.000 0.890 465 G HN 0.204 nan 8.290 nan 0.000 0.572 466 R N -0.863 119.716 120.500 0.132 0.000 2.437 466 R HA 0.519 4.857 4.340 -0.004 0.000 0.310 466 R C -1.389 174.966 176.300 0.092 0.000 0.955 466 R CA -0.823 55.377 56.100 0.167 0.000 0.851 466 R CB 0.821 31.161 30.300 0.066 0.000 1.161 466 R HN 0.483 nan 8.270 nan 0.000 0.446 467 W N 3.963 125.261 121.300 -0.003 0.000 2.278 467 W HA 0.256 4.914 4.660 -0.004 0.000 0.317 467 W C 0.174 176.676 176.519 -0.030 0.000 1.030 467 W CA -0.681 56.648 57.345 -0.025 0.000 1.334 467 W CB 1.219 30.692 29.460 0.023 0.000 1.215 467 W HN 0.507 nan 8.180 nan 0.000 0.405 468 N N 3.031 121.760 118.700 0.050 0.000 3.298 468 N HA 0.450 5.188 4.740 -0.004 0.000 0.292 468 N C 0.197 175.735 175.510 0.047 0.000 1.271 468 N CA 0.749 53.817 53.050 0.031 0.000 1.184 468 N CB -0.221 38.245 38.487 -0.036 0.000 1.452 468 N HN 0.568 nan 8.380 nan 0.000 0.534 469 G N -0.266 108.616 108.800 0.137 0.000 2.347 469 G HA2 0.490 4.448 3.960 -0.004 0.000 0.224 469 G HA3 0.490 4.448 3.960 -0.004 0.000 0.224 469 G C -1.826 173.230 174.900 0.261 0.000 1.318 469 G CA -0.162 45.025 45.100 0.144 0.000 1.016 469 G HN 0.686 nan 8.290 nan 0.000 0.469 470 A N -1.338 121.659 122.820 0.295 0.000 2.605 470 A HA 0.807 5.125 4.320 -0.004 0.000 0.294 470 A C -1.970 175.884 177.584 0.450 0.000 1.062 470 A CA -0.154 52.063 52.037 0.300 0.000 0.682 470 A CB 1.612 20.622 19.000 0.017 0.000 1.278 470 A HN 2.191 nan 8.150 nan 0.000 0.410 471 F N 1.417 121.577 119.950 0.349 0.000 2.539 471 F HA 0.757 5.282 4.527 -0.003 0.000 0.318 471 F C -0.103 175.880 175.800 0.305 0.000 1.135 471 F CA -0.383 57.843 58.000 0.376 0.000 0.915 471 F CB 1.709 41.052 39.000 0.571 0.000 1.176 471 F HN 0.998 nan 8.300 nan 0.000 0.440 472 A N 3.963 126.502 122.820 -0.469 0.000 2.330 472 A HA 0.755 5.073 4.320 -0.004 0.000 0.327 472 A C -0.717 176.477 177.584 -0.651 0.000 1.155 472 A CA -0.476 51.319 52.037 -0.405 0.000 0.803 472 A CB 1.360 20.252 19.000 -0.180 0.000 1.208 472 A HN 0.829 nan 8.150 nan 0.000 0.477 473 T N 0.038 114.399 114.554 -0.321 0.000 2.956 473 T HA 0.477 4.825 4.350 -0.004 0.000 0.312 473 T C 0.216 174.935 174.700 0.032 0.000 1.151 473 T CA 0.215 62.256 62.100 -0.098 0.000 1.024 473 T CB 1.779 70.755 68.868 0.179 0.000 1.140 473 T HN 0.480 nan 8.240 nan 0.000 0.473 474 T N 2.601 117.193 114.554 0.064 0.000 3.023 474 T HA 0.293 4.641 4.350 -0.004 0.000 0.253 474 T C 0.205 174.960 174.700 0.091 0.000 1.038 474 T CA 0.190 62.314 62.100 0.040 0.000 0.962 474 T CB 0.110 68.979 68.868 0.001 0.000 1.018 474 T HN 0.450 nan 8.240 nan 0.000 0.521 475 V N 2.348 122.357 119.914 0.159 0.000 2.389 475 V HA 0.541 4.659 4.120 -0.004 0.000 0.264 475 V C -0.014 176.306 176.094 0.377 0.000 1.049 475 V CA -0.217 62.198 62.300 0.192 0.000 0.932 475 V CB 0.946 32.799 31.823 0.049 0.000 1.011 475 V HN 0.217 nan 8.190 nan 0.000 0.475 476 S N 4.842 120.771 115.700 0.380 0.000 2.511 476 S HA 0.321 4.789 4.470 -0.004 0.000 0.233 476 S C -0.456 173.989 174.600 -0.259 0.000 1.104 476 S CA -0.700 57.587 58.200 0.144 0.000 1.129 476 S CB 0.060 63.333 63.200 0.122 0.000 1.159 476 S HN 0.820 nan 8.310 nan 0.000 0.451 477 H N 2.914 121.913 119.070 -0.118 0.000 2.928 477 H HA 0.081 4.636 4.556 -0.003 0.000 0.338 477 H C -0.030 175.130 175.328 -0.279 0.000 1.047 477 H CA 0.484 56.357 56.048 -0.292 0.000 1.435 477 H CB 0.881 30.624 29.762 -0.031 0.000 1.428 477 H HN 0.599 nan 8.280 nan 0.000 0.590 478 D N 1.097 121.350 120.400 -0.246 0.000 2.433 478 D HA 0.046 4.684 4.640 -0.004 0.000 0.211 478 D C 1.270 177.303 176.300 -0.446 0.000 1.114 478 D CA 0.273 54.066 54.000 -0.346 0.000 0.837 478 D CB 0.515 41.243 40.800 -0.120 0.000 0.984 478 D HN 0.337 nan 8.370 nan 0.000 0.505 479 S N -0.593 114.890 115.700 -0.362 0.000 2.503 479 S HA -0.022 4.446 4.470 -0.004 0.000 0.217 479 S C -0.048 174.548 174.600 -0.007 0.000 0.999 479 S CA -0.104 58.007 58.200 -0.150 0.000 0.914 479 S CB -0.067 63.094 63.200 -0.065 0.000 0.782 479 S HN 0.359 nan 8.310 nan 0.000 0.520 480 H N 1.260 120.327 119.070 -0.004 0.000 2.677 480 H HA -0.137 4.417 4.556 -0.004 0.000 0.321 480 H C -0.097 175.215 175.328 -0.026 0.000 1.171 480 H CA 0.413 56.452 56.048 -0.016 0.000 1.139 480 H CB -2.273 27.457 29.762 -0.054 0.000 1.515 480 H HN 0.416 nan 8.280 nan 0.000 0.423 481 N N -0.070 118.619 118.700 -0.019 0.000 2.434 481 N HA 0.330 5.068 4.740 -0.004 0.000 0.266 481 N C -0.105 175.333 175.510 -0.120 0.000 1.223 481 N CA -0.986 51.969 53.050 -0.159 0.000 0.972 481 N CB 0.730 39.124 38.487 -0.155 0.000 1.207 481 N HN 0.158 nan 8.380 nan 0.000 0.525 482 L N 1.153 122.281 121.223 -0.157 0.000 2.500 482 L HA 0.142 4.480 4.340 -0.004 0.000 0.272 482 L C -0.716 176.092 176.870 -0.104 0.000 1.149 482 L CA 0.816 55.592 54.840 -0.107 0.000 0.897 482 L CB -0.521 41.476 42.059 -0.103 0.000 1.178 482 L HN 0.449 nan 8.230 nan 0.000 0.473 483 T N 5.247 119.744 114.554 -0.094 0.000 2.786 483 T HA 0.629 4.977 4.350 -0.004 0.000 0.283 483 T C -0.652 173.919 174.700 -0.214 0.000 0.992 483 T CA -0.439 61.558 62.100 -0.171 0.000 0.954 483 T CB 1.243 70.053 68.868 -0.097 0.000 0.934 483 T HN 0.352 nan 8.240 nan 0.000 0.440 484 V N 4.169 123.878 119.914 -0.341 0.000 2.588 484 V HA 0.612 4.730 4.120 -0.004 0.000 0.304 484 V C -0.945 174.803 176.094 -0.577 0.000 1.042 484 V CA -1.032 61.093 62.300 -0.292 0.000 0.877 484 V CB 1.326 33.069 31.823 -0.134 0.000 0.996 484 V HN 0.798 nan 8.190 nan 0.000 0.425 485 F N 1.982 121.756 119.950 -0.293 0.000 2.480 485 F HA 0.938 5.463 4.527 -0.003 0.000 0.329 485 F C 0.770 176.193 175.800 -0.627 0.000 1.091 485 F CA -0.317 57.322 58.000 -0.601 0.000 0.972 485 F CB 2.436 40.922 39.000 -0.856 0.000 1.150 485 F HN 0.760 nan 8.300 nan 0.000 0.467 486 G N 0.169 108.653 108.800 -0.527 0.000 2.466 486 G HA2 0.421 4.379 3.960 -0.004 0.000 0.291 486 G HA3 0.421 4.379 3.960 -0.004 0.000 0.291 486 G C -0.106 174.704 174.900 -0.149 0.000 1.460 486 G CA -0.200 44.752 45.100 -0.248 0.000 0.791 486 G HN 0.864 nan 8.290 nan 0.000 0.505 487 G N -0.539 108.299 108.800 0.063 0.000 2.833 487 G HA2 0.334 4.291 3.960 -0.004 0.000 0.210 487 G HA3 0.334 4.291 3.960 -0.004 0.000 0.210 487 G C 0.427 175.351 174.900 0.041 0.000 1.139 487 G CA 0.671 45.829 45.100 0.095 0.000 0.771 487 G HN 1.022 nan 8.290 nan 0.000 0.535 488 N N -0.937 117.761 118.700 -0.004 0.000 2.277 488 N HA 0.428 5.166 4.740 -0.004 0.000 0.286 488 N C 0.799 176.245 175.510 -0.108 0.000 1.140 488 N CA -0.054 52.978 53.050 -0.031 0.000 0.799 488 N CB 1.657 40.137 38.487 -0.011 0.000 1.596 488 N HN -0.122 nan 8.380 nan 0.000 0.473 489 A N 1.576 124.342 122.820 -0.090 0.000 1.902 489 A HA 0.038 4.356 4.320 -0.004 0.000 0.217 489 A C 1.943 179.423 177.584 -0.173 0.000 1.181 489 A CA 2.101 54.061 52.037 -0.128 0.000 0.623 489 A CB -1.311 17.685 19.000 -0.006 0.000 0.818 489 A HN 0.835 nan 8.150 nan 0.000 0.443 490 G N -0.209 108.533 108.800 -0.096 0.000 2.418 490 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.217 490 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.217 490 G C 0.527 175.359 174.900 -0.113 0.000 1.158 490 G CA 0.885 45.939 45.100 -0.076 0.000 0.771 490 G HN 0.460 nan 8.290 nan 0.000 0.545 494 L N 1.201 122.375 121.223 -0.081 0.000 2.056 494 L HA 0.236 4.574 4.340 -0.004 0.000 0.207 494 L C 2.592 179.442 176.870 -0.032 0.000 1.078 494 L CA 2.825 57.643 54.840 -0.037 0.000 0.749 494 L CB -0.733 41.305 42.059 -0.034 0.000 0.901 494 L HN 0.566 nan 8.230 nan 0.000 0.433 495 A N -0.562 122.221 122.820 -0.061 0.000 1.902 495 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 495 A C 2.436 179.996 177.584 -0.040 0.000 1.181 495 A CA 1.833 53.847 52.037 -0.038 0.000 0.623 495 A CB -1.128 17.850 19.000 -0.037 0.000 0.818 495 A HN 0.542 nan 8.150 nan 0.000 0.443 496 A N 0.089 122.882 122.820 -0.045 0.000 1.902 496 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 496 A C 1.892 179.490 177.584 0.023 0.000 1.181 496 A CA 1.771 53.817 52.037 0.014 0.000 0.623 496 A CB -0.531 18.555 19.000 0.144 0.000 0.818 496 A HN 0.535 nan 8.150 nan 0.000 0.443 497 N N 0.211 118.928 118.700 0.027 0.000 2.354 497 N HA 0.021 4.758 4.740 -0.004 0.000 0.179 497 N C 1.798 177.317 175.510 0.014 0.000 1.021 497 N CA 1.223 54.287 53.050 0.024 0.000 0.887 497 N CB -0.489 38.014 38.487 0.028 0.000 0.974 497 N HN 0.450 nan 8.380 nan 0.000 0.437 498 A N 0.768 123.594 122.820 0.011 0.000 1.902 498 A HA -0.111 4.207 4.320 -0.004 0.000 0.217 498 A C 2.314 179.907 177.584 0.016 0.000 1.181 498 A CA 1.968 54.015 52.037 0.016 0.000 0.623 498 A CB -0.676 18.337 19.000 0.021 0.000 0.818 498 A HN 0.207 nan 8.150 nan 0.000 0.443 499 V N -2.624 117.295 119.914 0.008 0.000 2.878 499 V HA -0.001 4.117 4.120 -0.004 0.000 0.250 499 V C 2.129 178.224 176.094 0.003 0.000 1.075 499 V CA 1.191 63.496 62.300 0.008 0.000 1.096 499 V CB -0.780 31.040 31.823 -0.005 0.000 0.724 499 V HN 0.443 nan 8.190 nan 0.000 0.467 500 I N 2.331 122.900 120.570 -0.001 0.000 2.163 500 I HA -0.130 4.038 4.170 -0.004 0.000 0.243 500 I C 2.747 178.866 176.117 0.003 0.000 1.085 500 I CA 1.988 63.285 61.300 -0.005 0.000 1.347 500 I CB -0.977 37.021 38.000 -0.004 0.000 1.044 500 I HN 0.455 nan 8.210 nan 0.000 0.408 501 G N 0.165 108.971 108.800 0.009 0.000 2.443 501 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.219 501 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.219 501 G C 1.571 176.480 174.900 0.014 0.000 1.131 501 G CA 1.291 46.398 45.100 0.012 0.000 0.775 501 G HN 0.485 nan 8.290 nan 0.000 0.547 502 T N -2.848 111.716 114.554 0.017 0.000 3.107 502 T HA 0.398 4.746 4.350 -0.004 0.000 0.249 502 T C 1.691 176.403 174.700 0.019 0.000 1.096 502 T CA 0.856 62.969 62.100 0.022 0.000 1.012 502 T CB 0.276 69.163 68.868 0.031 0.000 0.977 502 T HN 1.248 nan 8.240 nan 0.000 0.527 503 G N 0.317 109.125 108.800 0.013 0.000 2.132 503 G HA2 0.334 4.292 3.960 -0.004 0.000 0.228 503 G HA3 0.334 4.292 3.960 -0.004 0.000 0.228 503 G C 0.549 175.454 174.900 0.009 0.000 1.000 503 G CA -0.247 44.860 45.100 0.010 0.000 0.693 503 G HN 1.856 nan 8.290 nan 0.000 0.515 504 G N -2.297 106.506 108.800 0.006 0.000 2.576 504 G HA2 0.635 4.593 3.960 -0.004 0.000 0.686 504 G HA3 0.635 4.593 3.960 -0.004 0.000 0.686 504 G C 0.698 175.613 174.900 0.025 0.000 1.242 504 G CA 0.991 46.094 45.100 0.005 0.000 0.819 504 G HN 2.605 nan 8.290 nan 0.000 0.655 508 V N 0.682 120.748 119.914 0.253 0.000 2.513 508 V HA 0.838 4.956 4.120 -0.004 0.000 0.299 508 V C 0.471 176.640 176.094 0.126 0.000 1.035 508 V CA 0.182 62.631 62.300 0.248 0.000 0.889 508 V CB 1.422 33.355 31.823 0.182 0.000 0.988 508 V HN 1.860 nan 8.190 nan 0.000 0.440 509 A N 3.198 126.084 122.820 0.109 0.000 2.435 509 A HA 0.911 5.229 4.320 -0.004 0.000 0.304 509 A C -0.557 177.055 177.584 0.047 0.000 1.064 509 A CA -0.589 51.479 52.037 0.051 0.000 0.727 509 A CB 2.144 21.155 19.000 0.018 0.000 1.284 509 A HN 0.801 nan 8.150 nan 0.000 0.415 510 S N 0.887 116.599 115.700 0.020 0.000 2.614 510 S HA 0.486 4.954 4.470 -0.004 0.000 0.275 510 S C -0.669 173.930 174.600 -0.002 0.000 1.161 510 S CA -0.227 57.979 58.200 0.010 0.000 0.969 510 S CB 0.490 63.685 63.200 -0.007 0.000 1.059 510 S HN 0.890 nan 8.310 nan 0.000 0.482 511 E N 2.672 122.870 120.200 -0.002 0.000 2.228 511 E HA -0.242 4.106 4.350 -0.004 0.000 0.213 511 E C 0.844 177.439 176.600 -0.007 0.000 1.282 511 E CA 0.730 57.127 56.400 -0.006 0.000 0.707 511 E CB -1.806 27.889 29.700 -0.009 0.000 1.150 511 E HN 1.511 nan 8.360 nan 0.000 0.362 512 G N 0.153 108.948 108.800 -0.009 0.000 2.179 512 G HA2 -0.380 3.578 3.960 -0.004 0.000 0.260 512 G HA3 -0.380 3.578 3.960 -0.004 0.000 0.260 512 G C 0.145 175.041 174.900 -0.005 0.000 0.977 512 G CA 0.745 45.840 45.100 -0.009 0.000 0.641 512 G HN 0.346 nan 8.290 nan 0.000 0.533 513 K N 0.280 120.678 120.400 -0.003 0.000 2.397 513 K HA 0.595 4.913 4.320 -0.004 0.000 0.253 513 K C 0.128 176.732 176.600 0.007 0.000 0.932 513 K CA -0.817 55.470 56.287 0.001 0.000 0.795 513 K CB 2.071 34.571 32.500 -0.002 0.000 1.159 513 K HN 0.018 nan 8.250 nan 0.000 0.424 514 V N 3.971 123.892 119.914 0.011 0.000 2.446 514 V HA -0.003 4.115 4.120 -0.004 0.000 0.276 514 V C 1.320 177.427 176.094 0.022 0.000 1.030 514 V CA 0.364 62.677 62.300 0.023 0.000 1.033 514 V CB 0.727 32.565 31.823 0.025 0.000 0.993 514 V HN 1.038 nan 8.190 nan 0.000 0.477 515 T N 1.135 115.705 114.554 0.027 0.000 3.044 515 T HA 0.573 4.921 4.350 -0.004 0.000 0.250 515 T C 0.410 175.122 174.700 0.021 0.000 1.081 515 T CA 0.464 62.572 62.100 0.014 0.000 1.040 515 T CB 0.414 69.280 68.868 -0.004 0.000 0.962 515 T HN 1.093 nan 8.240 nan 0.000 0.506 516 A N 0.487 123.335 122.820 0.047 0.000 2.573 516 A HA 0.679 4.997 4.320 -0.004 0.000 0.299 516 A C -1.899 175.741 177.584 0.094 0.000 1.060 516 A CA -0.943 51.129 52.037 0.059 0.000 0.736 516 A CB 1.008 20.037 19.000 0.047 0.000 1.280 516 A HN 0.493 nan 8.150 nan 0.000 0.401 517 I N 1.803 122.426 120.570 0.089 0.000 2.533 517 I HA 0.748 4.916 4.170 -0.004 0.000 0.290 517 I C -1.880 174.306 176.117 0.117 0.000 1.056 517 I CA -0.849 60.513 61.300 0.103 0.000 1.057 517 I CB 1.809 39.852 38.000 0.072 0.000 1.240 517 I HN 0.653 nan 8.210 nan 0.000 0.423 518 L N 10.145 131.458 121.223 0.150 0.000 2.324 518 L HA 0.752 5.090 4.340 -0.004 0.000 0.274 518 L C -2.571 174.375 176.870 0.125 0.000 1.012 518 L CA -2.205 52.728 54.840 0.155 0.000 0.859 518 L CB 0.763 42.959 42.059 0.227 0.000 1.224 518 L HN 0.399 nan 8.230 nan 0.000 0.429 519 P HA 0.278 nan 4.420 nan 0.000 0.271 519 P C -0.852 176.489 177.300 0.070 0.000 1.216 519 P CA 0.132 63.274 63.100 0.071 0.000 0.771 519 P CB 0.607 32.341 31.700 0.057 0.000 0.864 520 L N 4.948 126.205 121.223 0.057 0.000 2.551 520 L HA 0.266 4.604 4.340 -0.004 0.000 0.248 520 L C -1.713 175.178 176.870 0.036 0.000 1.509 520 L CA -1.194 53.674 54.840 0.046 0.000 0.842 520 L CB 1.908 43.990 42.059 0.038 0.000 1.087 520 L HN 0.258 nan 8.230 nan 0.000 0.512 521 P HA -0.034 nan 4.420 nan 0.000 0.241 521 P C 0.329 177.642 177.300 0.023 0.000 1.191 521 P CA 0.516 63.631 63.100 0.026 0.000 0.771 521 P CB 0.481 32.195 31.700 0.023 0.000 0.929 522 L N 0.528 121.769 121.223 0.029 0.000 2.312 522 L HA 0.175 4.513 4.340 -0.004 0.000 0.287 522 L C 0.646 177.581 176.870 0.107 0.000 1.091 522 L CA -0.197 54.658 54.840 0.025 0.000 0.846 522 L CB -0.146 41.917 42.059 0.007 0.000 1.219 522 L HN -0.046 nan 8.230 nan 0.000 0.439 523 S N 1.573 117.357 115.700 0.139 0.000 3.011 523 S HA -0.255 4.213 4.470 -0.004 0.000 0.278 523 S C 1.309 175.925 174.600 0.026 0.000 1.300 523 S CA 1.021 59.324 58.200 0.171 0.000 1.248 523 S CB -1.503 61.905 63.200 0.347 0.000 1.517 523 S HN 1.262 nan 8.310 nan 0.000 0.685 524 G N -0.084 108.727 108.800 0.018 0.000 2.148 524 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.254 524 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.254 524 G C 0.391 175.256 174.900 -0.059 0.000 0.981 524 G CA 0.647 45.737 45.100 -0.017 0.000 0.670 524 G HN 0.733 nan 8.290 nan 0.000 0.528 525 L N -1.281 119.900 121.223 -0.069 0.000 2.694 525 L HA 0.503 4.841 4.340 -0.004 0.000 0.228 525 L C 1.160 177.973 176.870 -0.096 0.000 1.048 525 L CA 0.752 55.488 54.840 -0.173 0.000 0.887 525 L CB 0.563 42.414 42.059 -0.346 0.000 1.265 525 L HN 0.518 nan 8.230 nan 0.000 0.492 526 V N -4.070 115.844 119.914 -0.001 0.000 3.181 526 V HA 0.743 4.861 4.120 -0.004 0.000 0.308 526 V C -0.877 175.254 176.094 0.061 0.000 1.214 526 V CA -0.600 61.722 62.300 0.037 0.000 1.053 526 V CB 2.068 33.953 31.823 0.103 0.000 1.069 526 V HN -0.004 nan 8.190 nan 0.000 0.441 527 S N -0.341 115.399 115.700 0.066 0.000 2.600 527 S HA 0.570 5.038 4.470 -0.004 0.000 0.300 527 S C -0.125 174.521 174.600 0.076 0.000 1.087 527 S CA 0.025 58.264 58.200 0.065 0.000 0.965 527 S CB 1.875 65.113 63.200 0.063 0.000 1.089 527 S HN 1.053 nan 8.310 nan 0.000 0.496 528 D N 1.429 121.870 120.400 0.068 0.000 2.363 528 D HA 0.405 5.043 4.640 -0.004 0.000 0.214 528 D C 0.533 176.873 176.300 0.067 0.000 1.093 528 D CA 0.021 54.067 54.000 0.076 0.000 0.837 528 D CB 0.269 41.111 40.800 0.070 0.000 0.948 528 D HN 0.652 nan 8.370 nan 0.000 0.507 529 A N 0.777 123.634 122.820 0.061 0.000 2.332 529 A HA 0.514 4.832 4.320 -0.004 0.000 0.258 529 A C -2.167 175.449 177.584 0.053 0.000 1.087 529 A CA -0.990 51.080 52.037 0.054 0.000 0.802 529 A CB -0.109 18.923 19.000 0.053 0.000 1.042 529 A HN 0.080 nan 8.150 nan 0.000 0.489 530 P HA 0.028 nan 4.420 nan 0.000 0.267 530 P C 0.985 178.309 177.300 0.041 0.000 1.200 530 P CA -0.376 62.748 63.100 0.040 0.000 0.772 530 P CB 0.354 32.074 31.700 0.033 0.000 0.855 531 L N 3.219 124.462 121.223 0.034 0.000 2.043 531 L HA -0.252 4.085 4.340 -0.004 0.000 0.212 531 L C 1.797 178.689 176.870 0.037 0.000 1.075 531 L CA 2.100 56.958 54.840 0.030 0.000 0.752 531 L CB -1.213 40.850 42.059 0.008 0.000 0.891 531 L HN 0.294 nan 8.230 nan 0.000 0.432 532 E N 0.019 120.238 120.200 0.032 0.000 2.114 532 E HA -0.246 4.102 4.350 -0.004 0.000 0.199 532 E C 2.156 178.785 176.600 0.048 0.000 1.008 532 E CA 1.984 58.406 56.400 0.036 0.000 0.810 532 E CB -0.237 29.480 29.700 0.029 0.000 0.739 532 E HN 0.653 nan 8.360 nan 0.000 0.456 533 E N -0.263 119.966 120.200 0.049 0.000 2.076 533 E HA -0.074 4.274 4.350 -0.004 0.000 0.190 533 E C 2.166 178.810 176.600 0.074 0.000 0.979 533 E CA 0.943 57.376 56.400 0.056 0.000 0.807 533 E CB 0.060 29.790 29.700 0.051 0.000 0.761 533 E HN 0.065 nan 8.360 nan 0.000 0.454 534 V N 1.736 121.696 119.914 0.076 0.000 2.295 534 V HA -0.281 3.837 4.120 -0.004 0.000 0.246 534 V C 2.394 178.569 176.094 0.135 0.000 1.049 534 V CA 1.928 64.285 62.300 0.095 0.000 1.024 534 V CB -0.778 31.087 31.823 0.069 0.000 0.648 534 V HN 0.295 nan 8.190 nan 0.000 0.447 535 A N 0.328 123.215 122.820 0.112 0.000 1.883 535 A HA -0.268 4.050 4.320 -0.004 0.000 0.217 535 A C 2.458 180.140 177.584 0.165 0.000 1.186 535 A CA 2.141 54.265 52.037 0.145 0.000 0.624 535 A CB -0.609 18.449 19.000 0.097 0.000 0.822 535 A HN 0.487 nan 8.150 nan 0.000 0.444 536 R N -0.218 120.348 120.500 0.109 0.000 2.092 536 R HA -0.044 4.294 4.340 -0.004 0.000 0.231 536 R C 2.203 178.554 176.300 0.085 0.000 1.119 536 R CA 1.471 57.620 56.100 0.082 0.000 0.970 536 R CB -0.462 29.872 30.300 0.057 0.000 0.864 536 R HN 0.400 nan 8.270 nan 0.000 0.440 537 A N 0.622 123.507 122.820 0.109 0.000 1.898 537 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 537 A C 1.949 179.621 177.584 0.147 0.000 1.181 537 A CA 1.107 53.213 52.037 0.114 0.000 0.620 537 A CB -0.751 18.325 19.000 0.126 0.000 0.819 537 A HN 0.497 nan 8.150 nan 0.000 0.442 538 F N 0.980 120.959 119.950 0.048 0.000 2.134 538 F HA -0.116 4.409 4.527 -0.004 0.000 0.299 538 F C 2.135 177.951 175.800 0.028 0.000 1.097 538 F CA 1.991 60.020 58.000 0.047 0.000 1.264 538 F CB -0.315 38.693 39.000 0.014 0.000 1.001 538 F HN 0.371 nan 8.300 nan 0.000 0.479 539 E N -0.026 120.157 120.200 -0.029 0.000 2.058 539 E HA -0.244 4.104 4.350 -0.004 0.000 0.194 539 E C 1.859 178.364 176.600 -0.158 0.000 0.997 539 E CA 1.586 57.916 56.400 -0.117 0.000 0.801 539 E CB -0.277 29.418 29.700 -0.009 0.000 0.746 539 E HN 0.401 nan 8.360 nan 0.000 0.450 540 D N 0.571 120.920 120.400 -0.086 0.000 2.144 540 D HA -0.157 4.481 4.640 -0.004 0.000 0.199 540 D C 1.968 178.197 176.300 -0.118 0.000 0.984 540 D CA 0.603 54.556 54.000 -0.078 0.000 0.834 540 D CB -0.259 40.528 40.800 -0.023 0.000 0.955 540 D HN 0.067 nan 8.370 nan 0.000 0.465 541 L N 0.913 122.061 121.223 -0.125 0.000 1.994 541 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 541 L C 2.338 178.991 176.870 -0.362 0.000 1.071 541 L CA 1.632 56.397 54.840 -0.125 0.000 0.745 541 L CB -0.320 41.754 42.059 0.025 0.000 0.892 541 L HN -0.152 nan 8.230 nan 0.000 0.431 542 R N -0.457 119.720 120.500 -0.538 0.000 2.096 542 R HA -0.262 4.076 4.340 -0.004 0.000 0.240 542 R C 2.376 178.416 176.300 -0.434 0.000 1.139 542 R CA 2.144 57.832 56.100 -0.687 0.000 0.952 542 R CB -0.400 29.582 30.300 -0.529 0.000 0.854 542 R HN 0.617 nan 8.270 nan 0.000 0.436 543 E N -0.524 119.510 120.200 -0.275 0.000 2.077 543 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 543 E C 1.731 178.212 176.600 -0.199 0.000 0.989 543 E CA 1.205 57.491 56.400 -0.191 0.000 0.800 543 E CB -0.078 29.545 29.700 -0.128 0.000 0.746 543 E HN 0.490 nan 8.360 nan 0.000 0.452 544 A N 0.594 123.297 122.820 -0.195 0.000 1.930 544 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 544 A C 2.342 179.797 177.584 -0.216 0.000 1.175 544 A CA 1.208 53.151 52.037 -0.158 0.000 0.627 544 A CB -0.637 18.310 19.000 -0.088 0.000 0.815 544 A HN 0.282 nan 8.150 nan 0.000 0.443 545 V N 0.102 119.820 119.914 -0.325 0.000 2.515 545 V HA -0.086 4.032 4.120 -0.004 0.000 0.250 545 V C 2.439 178.244 176.094 -0.481 0.000 1.058 545 V CA 2.090 64.144 62.300 -0.410 0.000 1.064 545 V CB -0.796 30.618 31.823 -0.681 0.000 0.675 545 V HN 0.559 nan 8.190 nan 0.000 0.461 546 G N -0.592 107.991 108.800 -0.361 0.000 2.462 546 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.220 546 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.220 546 G C 1.574 176.229 174.900 -0.407 0.000 1.121 546 G CA 0.825 45.697 45.100 -0.379 0.000 0.758 546 G HN 0.540 nan 8.290 nan 0.000 0.559 547 K N -0.372 119.838 120.400 -0.317 0.000 2.366 547 K HA 0.157 4.474 4.320 -0.004 0.000 0.198 547 K C 2.145 178.565 176.600 -0.300 0.000 1.044 547 K CA 0.227 56.358 56.287 -0.260 0.000 0.973 547 K CB 0.303 32.698 32.500 -0.175 0.000 0.767 547 K HN 0.248 nan 8.250 nan 0.000 0.475 548 V N 0.133 119.806 119.914 -0.401 0.000 2.949 548 V HA 0.047 4.165 4.120 -0.004 0.000 0.245 548 V C 0.458 176.167 176.094 -0.642 0.000 1.086 548 V CA 0.407 62.466 62.300 -0.400 0.000 1.097 548 V CB 1.207 32.839 31.823 -0.319 0.000 0.762 548 V HN 0.030 nan 8.190 nan 0.000 0.470 549 V N 0.065 119.392 119.914 -0.977 0.000 2.932 549 V HA 0.467 4.585 4.120 -0.004 0.000 0.307 549 V C -1.062 174.352 176.094 -1.133 0.000 1.147 549 V CA -0.745 60.857 62.300 -1.163 0.000 0.951 549 V CB 2.236 32.874 31.823 -1.976 0.000 1.031 549 V HN 0.490 nan 8.190 nan 0.000 0.426 550 E N 5.711 125.455 120.200 -0.762 0.000 2.105 550 E HA 0.246 4.594 4.350 -0.004 0.000 0.285 550 E C -0.929 175.378 176.600 -0.488 0.000 1.055 550 E CA -0.514 55.549 56.400 -0.563 0.000 0.843 550 E CB 0.508 30.028 29.700 -0.299 0.000 1.067 550 E HN 0.643 nan 8.360 nan 0.000 0.398 551 W N 3.151 124.349 121.300 -0.170 0.000 2.137 551 W HA 0.110 4.769 4.660 -0.003 0.000 0.344 551 W C 0.420 176.878 176.519 -0.103 0.000 1.286 551 W CA -0.551 56.715 57.345 -0.131 0.000 1.240 551 W CB 0.509 29.896 29.460 -0.122 0.000 1.141 551 W HN 0.444 nan 8.180 nan 0.000 0.579 552 Q N 2.956 122.865 119.800 0.181 0.000 2.616 552 Q HA 0.373 4.710 4.340 -0.004 0.000 0.250 552 Q C -2.642 173.365 176.000 0.013 0.000 0.991 552 Q CA -2.285 53.555 55.803 0.062 0.000 0.707 552 Q CB 1.102 29.855 28.738 0.025 0.000 1.247 552 Q HN -0.015 nan 8.270 nan 0.000 0.491 553 P HA 0.100 nan 4.420 nan 0.000 0.268 553 P C -2.431 174.755 177.300 -0.190 0.000 1.208 553 P CA -0.541 62.500 63.100 -0.100 0.000 0.777 553 P CB 0.152 31.797 31.700 -0.091 0.000 0.875 554 P HA 0.192 nan 4.420 nan 0.000 0.306 554 P C -0.220 176.961 177.300 -0.200 0.000 1.309 554 P CA 0.008 62.915 63.100 -0.323 0.000 0.759 554 P CB 0.415 31.826 31.700 -0.482 0.000 1.314 555 Y N -4.021 116.212 120.300 -0.113 0.000 2.740 555 Y HA -0.237 4.311 4.550 -0.004 0.000 0.477 555 Y C 0.814 176.574 175.900 -0.234 0.000 1.206 555 Y CA 0.328 58.341 58.100 -0.144 0.000 2.705 555 Y CB -2.556 35.867 38.460 -0.062 0.000 1.060 555 Y HN 0.237 nan 8.280 nan 0.000 0.572 556 L N 2.659 123.871 121.223 -0.019 0.000 2.387 556 L HA 0.599 4.937 4.340 -0.004 0.000 0.267 556 L C -0.010 176.883 176.870 0.039 0.000 1.197 556 L CA -0.686 54.111 54.840 -0.071 0.000 1.070 556 L CB -0.083 41.974 42.059 -0.003 0.000 1.349 556 L HN 0.186 nan 8.230 nan 0.000 0.422 557 V N 0.130 119.917 119.914 -0.212 0.000 3.078 557 V HA 0.453 4.571 4.120 -0.004 0.000 0.311 557 V C 0.939 176.418 176.094 -1.024 0.000 1.138 557 V CA -0.882 61.060 62.300 -0.597 0.000 1.007 557 V CB 1.180 32.789 31.823 -0.355 0.000 1.045 557 V HN 0.332 nan 8.190 nan 0.000 0.432 558 F N 1.559 120.377 119.950 -1.886 0.000 2.154 558 F HA -0.097 4.427 4.527 -0.004 0.000 0.301 558 F C 2.252 177.703 175.800 -0.581 0.000 1.087 558 F CA 2.480 59.644 58.000 -1.394 0.000 1.274 558 F CB -0.191 38.182 39.000 -1.046 0.000 1.009 558 F HN 0.796 nan 8.300 nan 0.000 0.485 559 K N -0.042 120.145 120.400 -0.356 0.000 2.209 559 K HA -0.119 4.199 4.320 -0.004 0.000 0.204 559 K C 2.245 178.814 176.600 -0.052 0.000 1.048 559 K CA 0.861 57.149 56.287 0.001 0.000 0.940 559 K CB -0.332 32.290 32.500 0.204 0.000 0.729 559 K HN 0.298 nan 8.250 nan 0.000 0.451 560 A N 0.879 123.603 122.820 -0.160 0.000 1.958 560 A HA -0.242 4.076 4.320 -0.004 0.000 0.221 560 A C 2.274 179.918 177.584 0.099 0.000 1.178 560 A CA 1.872 53.883 52.037 -0.043 0.000 0.642 560 A CB -1.151 17.710 19.000 -0.232 0.000 0.816 560 A HN 0.562 nan 8.150 nan 0.000 0.453 561 C N -1.738 117.432 119.300 -0.215 0.000 2.400 561 C HA -0.097 4.361 4.460 -0.004 0.000 0.291 561 C C 1.789 176.651 174.990 -0.213 0.000 1.372 561 C CA 0.770 59.492 59.018 -0.494 0.000 1.800 561 C CB -1.881 25.354 27.740 -0.842 0.000 1.869 561 C HN 0.610 nan 8.230 nan 0.000 0.533 562 F N -0.403 119.689 119.950 0.237 0.000 2.704 562 F HA 0.286 4.810 4.527 -0.004 0.000 0.304 562 F C 2.038 178.027 175.800 0.314 0.000 1.094 562 F CA 0.577 58.766 58.000 0.315 0.000 1.275 562 F CB -0.506 38.693 39.000 0.331 0.000 1.073 562 F HN 0.163 nan 8.300 nan 0.000 0.586 563 G N -0.770 108.244 108.800 0.357 0.000 3.228 563 G HA2 0.297 4.255 3.960 -0.004 0.000 0.245 563 G HA3 0.297 4.255 3.960 -0.004 0.000 0.245 563 G C 1.602 176.628 174.900 0.210 0.000 1.051 563 G CA 0.535 45.777 45.100 0.237 0.000 0.809 563 G HN 0.234 nan 8.290 nan 0.000 0.531 564 A N 0.947 123.962 122.820 0.325 0.000 2.070 564 A HA 0.048 4.366 4.320 -0.004 0.000 0.220 564 A C 2.334 180.026 177.584 0.180 0.000 1.159 564 A CA 2.226 54.465 52.037 0.335 0.000 0.656 564 A CB -0.444 18.804 19.000 0.413 0.000 0.800 564 A HN 0.523 nan 8.150 nan 0.000 0.453 565 T N -3.508 111.091 114.554 0.075 0.000 3.092 565 T HA 0.354 4.702 4.350 -0.004 0.000 0.258 565 T C 0.243 174.865 174.700 -0.130 0.000 1.031 565 T CA -0.342 61.746 62.100 -0.019 0.000 0.925 565 T CB -0.316 68.529 68.868 -0.038 0.000 1.036 565 T HN 0.078 nan 8.240 nan 0.000 0.544 566 L N 2.673 123.774 121.223 -0.204 0.000 2.515 566 L HA 0.617 4.955 4.340 -0.004 0.000 0.281 566 L C 1.343 177.925 176.870 -0.480 0.000 1.131 566 L CA -0.321 54.363 54.840 -0.259 0.000 0.905 566 L CB -0.248 41.708 42.059 -0.172 0.000 1.246 566 L HN 0.296 nan 8.230 nan 0.000 0.463 567 A N 3.916 126.569 122.820 -0.278 0.000 2.067 567 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 567 A C 2.052 179.569 177.584 -0.111 0.000 1.156 567 A CA 1.021 52.951 52.037 -0.179 0.000 0.683 567 A CB -0.887 18.077 19.000 -0.061 0.000 0.808 567 A HN 0.968 nan 8.150 nan 0.000 0.455 568 C N -0.651 118.566 119.300 -0.139 0.000 2.481 568 C HA 0.107 4.565 4.460 -0.004 0.000 0.275 568 C C 0.639 175.596 174.990 -0.055 0.000 1.419 568 C CA -1.067 57.899 59.018 -0.087 0.000 1.773 568 C CB -1.630 26.038 27.740 -0.120 0.000 1.862 568 C HN 0.420 nan 8.230 nan 0.000 0.530 569 N N 1.890 120.533 118.700 -0.094 0.000 2.492 569 N HA 0.218 4.955 4.740 -0.004 0.000 0.260 569 N C -0.134 175.496 175.510 0.200 0.000 1.215 569 N CA -0.235 52.830 53.050 0.026 0.000 0.923 569 N CB 0.417 38.898 38.487 -0.009 0.000 1.092 569 N HN 0.543 nan 8.380 nan 0.000 0.448 570 I N 0.816 121.480 120.570 0.156 0.000 2.880 570 I HA 0.095 4.263 4.170 -0.004 0.000 0.296 570 I C 0.837 177.041 176.117 0.144 0.000 1.220 570 I CA 1.070 62.453 61.300 0.139 0.000 1.435 570 I CB -0.462 37.603 38.000 0.108 0.000 1.339 570 I HN 0.751 nan 8.210 nan 0.000 0.583 571 G N 6.775 115.603 108.800 0.046 0.000 2.629 571 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.686 571 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.686 571 G C -3.064 171.565 174.900 -0.451 0.000 1.232 571 G CA -0.787 44.211 45.100 -0.170 0.000 0.803 571 G HN 0.594 nan 8.290 nan 0.000 0.638 572 P HA 0.258 nan 4.420 nan 0.000 0.269 572 P C -0.664 176.110 177.300 -0.876 0.000 1.209 572 P CA 0.374 62.931 63.100 -0.904 0.000 0.776 572 P CB 0.451 31.193 31.700 -1.596 0.000 0.876 573 H N 0.197 119.129 119.070 -0.231 0.000 2.947 573 H HA 0.187 4.740 4.556 -0.004 0.000 0.354 573 H C -0.244 175.006 175.328 -0.130 0.000 1.085 573 H CA -0.652 55.310 56.048 -0.142 0.000 1.253 573 H CB 1.610 31.326 29.762 -0.076 0.000 1.757 573 H HN 0.356 nan 8.280 nan 0.000 0.523 574 Q N 2.330 122.104 119.800 -0.044 0.000 2.300 574 Q HA 0.155 4.493 4.340 -0.004 0.000 0.280 574 Q C -0.010 175.962 176.000 -0.046 0.000 1.033 574 Q CA 0.365 56.121 55.803 -0.078 0.000 0.903 574 Q CB 0.547 29.185 28.738 -0.166 0.000 1.195 574 Q HN 0.834 nan 8.270 nan 0.000 0.386 575 T N 0.073 114.605 114.554 -0.036 0.000 2.773 575 T HA 0.503 4.851 4.350 -0.004 0.000 0.278 575 T C -0.293 174.384 174.700 -0.037 0.000 1.011 575 T CA -0.699 61.383 62.100 -0.031 0.000 1.014 575 T CB 0.790 69.655 68.868 -0.005 0.000 1.293 575 T HN 0.639 nan 8.240 nan 0.000 0.554 579 I N 1.745 122.355 120.570 0.068 0.000 2.379 579 I HA 0.494 4.662 4.170 -0.004 0.000 0.290 579 I C 0.821 177.014 176.117 0.127 0.000 1.063 579 I CA -0.358 60.985 61.300 0.072 0.000 1.351 579 I CB 1.074 39.142 38.000 0.112 0.000 1.410 579 I HN 0.601 nan 8.210 nan 0.000 0.505 580 A N 5.401 128.270 122.820 0.081 0.000 2.303 580 A HA 0.569 4.887 4.320 -0.004 0.000 0.317 580 A C -0.633 177.036 177.584 0.142 0.000 1.149 580 A CA -0.367 51.738 52.037 0.114 0.000 0.822 580 A CB 0.992 20.045 19.000 0.089 0.000 1.131 580 A HN 0.708 nan 8.150 nan 0.000 0.493 581 D N 1.891 122.401 120.400 0.183 0.000 2.478 581 D HA 0.150 4.788 4.640 -0.004 0.000 0.240 581 D C 0.182 176.574 176.300 0.154 0.000 1.364 581 D CA -0.341 53.785 54.000 0.210 0.000 0.987 581 D CB 1.825 42.855 40.800 0.383 0.000 1.328 581 D HN 0.178 nan 8.370 nan 0.000 0.584 582 V N 5.081 125.070 119.914 0.126 0.000 2.809 582 V HA -0.097 4.021 4.120 -0.004 0.000 0.256 582 V C 2.116 178.259 176.094 0.081 0.000 1.080 582 V CA 1.246 63.598 62.300 0.087 0.000 1.102 582 V CB -0.320 31.541 31.823 0.063 0.000 0.705 582 V HN 0.608 nan 8.190 nan 0.000 0.475 583 L N 0.544 121.828 121.223 0.101 0.000 2.042 583 L HA -0.133 4.205 4.340 -0.004 0.000 0.210 583 L C 2.531 179.446 176.870 0.075 0.000 1.076 583 L CA 2.296 57.189 54.840 0.088 0.000 0.749 583 L CB -1.027 41.095 42.059 0.106 0.000 0.893 583 L HN 0.603 nan 8.230 nan 0.000 0.432 584 T N -4.663 109.944 114.554 0.088 0.000 3.022 584 T HA 0.253 4.600 4.350 -0.004 0.000 0.250 584 T C 1.426 176.157 174.700 0.052 0.000 1.060 584 T CA 0.448 62.584 62.100 0.060 0.000 1.013 584 T CB 0.730 69.629 68.868 0.050 0.000 0.982 584 T HN 0.441 nan 8.240 nan 0.000 0.508 585 G N 1.682 110.521 108.800 0.064 0.000 2.153 585 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.252 585 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.252 585 G C -0.057 174.877 174.900 0.056 0.000 0.994 585 G CA 0.127 45.259 45.100 0.053 0.000 0.698 585 G HN 0.594 nan 8.290 nan 0.000 0.521 586 K N -0.140 120.305 120.400 0.076 0.000 2.156 586 K HA 0.722 5.040 4.320 -0.004 0.000 0.254 586 K C 0.243 176.905 176.600 0.102 0.000 0.950 586 K CA -0.588 55.742 56.287 0.073 0.000 0.849 586 K CB 2.514 35.048 32.500 0.057 0.000 1.100 586 K HN 0.063 nan 8.250 nan 0.000 0.434 590 S N 0.990 116.724 115.700 0.056 0.000 2.536 590 S HA 0.409 4.877 4.470 -0.004 0.000 0.287 590 S C -2.135 172.527 174.600 0.103 0.000 1.101 590 S CA -1.405 56.837 58.200 0.070 0.000 0.950 590 S CB 1.476 64.709 63.200 0.055 0.000 1.056 590 S HN -0.092 nan 8.310 nan 0.000 0.481 591 P HA 0.037 nan 4.420 nan 0.000 0.229 591 P C 0.558 177.938 177.300 0.134 0.000 1.160 591 P CA 0.462 63.673 63.100 0.186 0.000 0.777 591 P CB -0.456 31.426 31.700 0.303 0.000 0.814 592 V N -1.568 118.405 119.914 0.097 0.000 2.425 592 V HA 0.091 4.208 4.120 -0.004 0.000 0.276 592 V C 1.489 177.604 176.094 0.034 0.000 1.017 592 V CA -0.055 62.275 62.300 0.051 0.000 1.062 592 V CB -0.663 31.182 31.823 0.037 0.000 0.997 592 V HN -0.163 nan 8.190 nan 0.000 0.476 593 I N 2.347 122.931 120.570 0.024 0.000 2.193 593 I HA 0.066 4.234 4.170 -0.004 0.000 0.240 593 I C 1.533 177.647 176.117 -0.006 0.000 1.084 593 I CA 1.391 62.693 61.300 0.003 0.000 1.365 593 I CB 0.009 38.004 38.000 -0.008 0.000 1.064 593 I HN 0.799 nan 8.210 nan 0.000 0.410 594 E N 0.000 120.196 120.200 -0.006 0.000 2.725 594 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 594 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 594 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 594 E HN 0.000 nan 8.360 nan 0.000 0.440