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 1lnq_1_B DATA FIRST_RESID 19 DATA SEQUENCE PATRILLLVL AVIIYGTAGF HFIEGESWTV SLYWTFVTIA TVGYGDYSPS DATA SEQUENCE TPLGMYFTVT LIVLGIGTFA VAVERLLEFL XXXXXXXXXX XXXXXXXRHV DATA SEQUENCE VICGWSESTL ECLRELRGSE VFVLAEDENV RKKVLRSGAN FVHGDPTRVS DATA SEQUENCE DLEKANVRGA RAVIVDLESD SETIHCILGI RKIDESVRII AEAERYENIE DATA SEQUENCE QLRMAGADQV ISPFVISGRL MSRSIDDGYE AMFVQDVLAE ESTRRMVEVP DATA SEQUENCE IPEGSKLEGV SVLDADIHDV TGVIIIGVGR GDELIIDPPR DYSFRAGDII DATA SEQUENCE LGIGKPEEIE RLKNYISA 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.298 177.300 -0.003 0.000 1.155 19 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 19 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 20 A N -1.054 121.763 122.820 -0.004 0.000 2.067 20 A HA 0.427 4.748 4.320 0.001 0.000 0.217 20 A C 2.051 179.633 177.584 -0.004 0.000 1.156 20 A CA 2.816 54.850 52.037 -0.004 0.000 0.683 20 A CB -0.630 18.367 19.000 -0.006 0.000 0.808 20 A HN 1.021 nan 8.150 nan 0.000 0.455 21 T N -2.293 112.258 114.554 -0.004 0.000 3.069 21 T HA 0.414 4.764 4.350 0.001 0.000 0.252 21 T C 1.670 176.368 174.700 -0.003 0.000 1.053 21 T CA 0.995 63.093 62.100 -0.004 0.000 0.964 21 T CB -0.288 68.578 68.868 -0.004 0.000 1.005 21 T HN 0.479 nan 8.240 nan 0.000 0.532 22 R N 0.322 120.820 120.500 -0.003 0.000 2.290 22 R HA 0.705 5.045 4.340 0.001 0.000 0.197 22 R C 2.218 178.517 176.300 -0.002 0.000 0.913 22 R CA 0.975 57.074 56.100 -0.002 0.000 1.040 22 R CB -1.261 29.037 30.300 -0.002 0.000 0.992 22 R HN 0.796 nan 8.270 nan 0.000 0.500 23 I N -0.708 119.861 120.570 -0.002 0.000 3.226 23 I HA 0.513 4.684 4.170 0.001 0.000 0.277 23 I C 2.530 178.646 176.117 -0.002 0.000 1.243 23 I CA 1.195 62.493 61.300 -0.002 0.000 1.459 23 I CB -0.700 37.299 38.000 -0.002 0.000 1.093 23 I HN 0.464 nan 8.210 nan 0.000 0.453 24 L N -0.637 120.585 121.223 -0.002 0.000 2.599 24 L HA 0.629 4.969 4.340 0.001 0.000 0.230 24 L C 2.398 179.267 176.870 -0.002 0.000 1.141 24 L CA 1.567 56.406 54.840 -0.002 0.000 0.877 24 L CB -1.643 40.414 42.059 -0.002 0.000 1.009 24 L HN 0.951 nan 8.230 nan 0.000 0.447 25 L N -2.736 118.486 121.223 -0.002 0.000 2.515 25 L HA 0.586 4.927 4.340 0.001 0.000 0.223 25 L C 2.670 179.539 176.870 -0.002 0.000 1.079 25 L CA 1.658 56.497 54.840 -0.002 0.000 0.857 25 L CB -0.945 41.113 42.059 -0.002 0.000 1.050 25 L HN 0.694 nan 8.230 nan 0.000 0.476 26 L N -1.041 120.181 121.223 -0.002 0.000 2.209 26 L HA 0.524 4.865 4.340 0.001 0.000 0.207 26 L C 2.673 179.542 176.870 -0.001 0.000 1.094 26 L CA 1.915 56.754 54.840 -0.001 0.000 0.790 26 L CB -1.335 40.724 42.059 -0.001 0.000 0.932 26 L HN 0.687 nan 8.230 nan 0.000 0.447 27 V N -1.355 118.558 119.914 -0.001 0.000 3.541 27 V HA 0.396 4.517 4.120 0.001 0.000 0.267 27 V C 2.382 178.475 176.094 -0.001 0.000 1.213 27 V CA 1.987 64.287 62.300 -0.001 0.000 1.149 27 V CB -0.442 31.380 31.823 -0.002 0.000 0.822 27 V HN 0.805 nan 8.190 nan 0.000 0.462 28 L N -1.897 119.326 121.223 -0.001 0.000 2.463 28 L HA 0.745 5.085 4.340 0.001 0.000 0.219 28 L C 2.369 179.238 176.870 -0.001 0.000 1.088 28 L CA 1.721 56.561 54.840 -0.001 0.000 0.849 28 L CB -0.828 41.230 42.059 -0.001 0.000 1.012 28 L HN 0.567 nan 8.230 nan 0.000 0.468 29 A N -0.739 122.080 122.820 -0.001 0.000 2.081 29 A HA 0.425 4.745 4.320 0.001 0.000 0.214 29 A C 2.281 179.864 177.584 -0.001 0.000 1.158 29 A CA 1.370 53.406 52.037 -0.001 0.000 0.724 29 A CB -0.542 18.458 19.000 -0.001 0.000 0.826 29 A HN 1.198 nan 8.150 nan 0.000 0.463 30 V N -0.401 119.513 119.914 -0.001 0.000 2.871 30 V HA 0.087 4.208 4.120 0.001 0.000 0.256 30 V C 2.474 178.568 176.094 -0.001 0.000 1.082 30 V CA 2.188 64.488 62.300 -0.001 0.000 1.105 30 V CB -1.037 30.786 31.823 -0.001 0.000 0.713 30 V HN 0.568 nan 8.190 nan 0.000 0.473 31 I N -0.629 119.941 120.570 -0.001 0.000 2.876 31 I HA 0.288 4.458 4.170 0.001 0.000 0.264 31 I C 2.358 178.475 176.117 -0.001 0.000 1.204 31 I CA 1.891 63.191 61.300 -0.001 0.000 1.485 31 I CB -0.773 37.227 38.000 -0.001 0.000 1.103 31 I HN 0.573 nan 8.210 nan 0.000 0.446 32 I N -1.381 119.189 120.570 -0.001 0.000 3.728 32 I HA 0.402 4.573 4.170 0.001 0.000 0.307 32 I C 2.283 178.400 176.117 -0.001 0.000 1.276 32 I CA 1.373 62.673 61.300 -0.001 0.000 1.285 32 I CB -1.705 36.295 38.000 -0.001 0.000 1.038 32 I HN 0.801 nan 8.210 nan 0.000 0.445 33 Y N -0.582 119.718 120.300 -0.001 0.000 2.535 33 Y HA 0.489 5.040 4.550 0.001 0.000 0.264 33 Y C 2.376 178.275 175.900 -0.001 0.000 1.087 33 Y CA 1.003 59.103 58.100 -0.001 0.000 1.285 33 Y CB -0.280 38.179 38.460 -0.001 0.000 1.200 33 Y HN 0.389 nan 8.280 nan 0.000 0.514 34 G N -0.722 108.077 108.800 -0.001 0.000 2.459 34 G HA2 0.171 4.131 3.960 0.001 0.000 0.213 34 G HA3 0.171 4.131 3.960 0.001 0.000 0.213 34 G C 1.602 176.501 174.900 -0.001 0.000 1.155 34 G CA 1.560 46.660 45.100 -0.001 0.000 0.811 34 G HN 0.713 nan 8.290 nan 0.000 0.534 35 T N 0.551 115.105 114.554 -0.001 0.000 3.088 35 T HA 0.565 4.915 4.350 0.001 0.000 0.259 35 T C 2.261 176.960 174.700 -0.001 0.000 1.122 35 T CA 1.488 63.588 62.100 -0.001 0.000 1.095 35 T CB -0.101 68.767 68.868 -0.001 0.000 0.930 35 T HN 0.316 nan 8.240 nan 0.000 0.508 36 A N 1.241 124.061 122.820 -0.001 0.000 1.897 36 A HA 0.368 4.688 4.320 0.001 0.000 0.215 36 A C 2.655 180.238 177.584 -0.001 0.000 1.181 36 A CA 1.524 53.561 52.037 -0.001 0.000 0.620 36 A CB -0.898 18.102 19.000 -0.001 0.000 0.821 36 A HN 0.503 nan 8.150 nan 0.000 0.443 37 G N -2.222 106.577 108.800 -0.001 0.000 2.776 37 G HA2 0.162 4.122 3.960 0.001 0.000 0.209 37 G HA3 0.162 4.122 3.960 0.001 0.000 0.209 37 G C 1.207 176.107 174.900 -0.000 0.000 1.145 37 G CA 1.167 46.267 45.100 -0.000 0.000 0.791 37 G HN 0.633 nan 8.290 nan 0.000 0.530 38 F N -0.033 119.917 119.950 -0.000 0.000 2.187 38 F HA 0.165 4.692 4.527 0.001 0.000 0.295 38 F C 2.504 178.304 175.800 -0.000 0.000 1.091 38 F CA 1.828 59.828 58.000 -0.000 0.000 1.308 38 F CB -1.120 37.880 39.000 -0.000 0.000 1.030 38 F HN 0.548 nan 8.300 nan 0.000 0.487 39 H N -2.331 116.739 119.070 -0.000 0.000 2.539 39 H HA 0.412 4.968 4.556 0.001 0.000 0.267 39 H C 1.925 177.252 175.328 -0.000 0.000 0.982 39 H CA 1.363 57.411 56.048 -0.000 0.000 1.146 39 H CB -1.332 28.430 29.762 -0.000 0.000 1.382 39 H HN 1.010 nan 8.280 nan 0.000 0.577 40 F N -0.080 119.870 119.950 -0.000 0.000 2.557 40 F HA 0.510 5.037 4.527 0.001 0.000 0.278 40 F C 2.126 177.926 175.800 -0.000 0.000 1.051 40 F CA 0.601 58.601 58.000 -0.000 0.000 1.357 40 F CB -0.140 38.860 39.000 -0.000 0.000 1.104 40 F HN 0.576 nan 8.300 nan 0.000 0.654 41 I N 0.913 121.483 120.570 -0.000 0.000 3.731 41 I HA 0.710 4.881 4.170 0.001 0.000 0.341 41 I C -0.062 176.054 176.117 -0.000 0.000 1.532 41 I CA 0.756 62.055 61.300 -0.000 0.000 1.163 41 I CB -1.128 36.872 38.000 -0.000 0.000 1.339 41 I HN 0.996 nan 8.210 nan 0.000 0.449 42 E N -0.636 119.564 120.200 -0.000 0.000 2.094 42 E HA 0.664 5.014 4.350 0.001 0.000 0.237 42 E C 0.607 177.207 176.600 -0.000 0.000 1.460 42 E CA -0.258 56.142 56.400 -0.000 0.000 0.965 42 E CB -0.419 29.281 29.700 -0.000 0.000 1.641 42 E HN 1.695 nan 8.360 nan 0.000 0.532 43 G N 0.709 109.508 108.800 -0.000 0.000 2.367 43 G HA2 0.548 4.509 3.960 0.001 0.000 0.282 43 G HA3 0.548 4.509 3.960 0.001 0.000 0.282 43 G C 0.559 175.459 174.900 -0.000 0.000 1.140 43 G CA 0.992 46.092 45.100 -0.000 0.000 1.088 43 G HN 1.322 nan 8.290 nan 0.000 0.431 44 E N 0.639 120.839 120.200 -0.000 0.000 2.708 44 E HA 0.416 4.766 4.350 0.001 0.000 0.260 44 E C 0.671 177.270 176.600 -0.000 0.000 0.937 44 E CA 0.723 57.123 56.400 -0.000 0.000 0.953 44 E CB -0.155 29.545 29.700 -0.000 0.000 0.915 44 E HN 2.042 nan 8.360 nan 0.000 0.487 45 S N -0.787 114.913 115.700 -0.000 0.000 2.930 45 S HA 0.399 4.870 4.470 0.001 0.000 0.138 45 S C 0.725 175.325 174.600 -0.000 0.000 0.769 45 S CA 0.426 58.626 58.200 -0.000 0.000 0.888 45 S CB -1.224 61.976 63.200 -0.000 0.000 1.618 45 S HN 1.901 nan 8.310 nan 0.000 0.551 46 W N 0.883 122.183 121.300 -0.000 0.000 2.632 46 W HA 0.332 4.992 4.660 0.001 0.000 0.248 46 W C 1.616 178.135 176.519 -0.000 0.000 1.259 46 W CA 1.744 59.089 57.345 -0.000 0.000 1.288 46 W CB -1.197 28.263 29.460 -0.000 0.000 1.136 46 W HN 1.146 nan 8.180 nan 0.000 0.640 47 T N -0.464 114.090 114.554 -0.000 0.000 2.866 47 T HA 0.348 4.698 4.350 0.001 0.000 0.250 47 T C 1.760 176.460 174.700 -0.000 0.000 1.033 47 T CA 2.332 64.432 62.100 -0.000 0.000 1.145 47 T CB -0.631 68.237 68.868 -0.000 0.000 0.866 47 T HN 1.079 nan 8.240 nan 0.000 0.434 48 V N 1.218 121.132 119.914 -0.000 0.000 3.095 48 V HA 0.762 4.882 4.120 0.001 0.000 0.388 48 V C 2.071 178.165 176.094 -0.000 0.000 1.286 48 V CA 0.960 63.259 62.300 -0.000 0.000 1.406 48 V CB -1.206 30.617 31.823 -0.000 0.000 1.363 48 V HN 0.670 nan 8.190 nan 0.000 0.532 49 S N 0.231 115.931 115.700 -0.000 0.000 2.427 49 S HA 0.225 4.696 4.470 0.001 0.000 0.224 49 S C 1.995 176.595 174.600 -0.001 0.000 1.047 49 S CA 1.643 59.843 58.200 -0.001 0.000 0.953 49 S CB -0.250 62.949 63.200 -0.001 0.000 0.824 49 S HN 1.435 nan 8.310 nan 0.000 0.502 50 L N 0.299 121.522 121.223 -0.001 0.000 2.201 50 L HA 0.226 4.566 4.340 0.001 0.000 0.212 50 L C 2.883 179.753 176.870 -0.001 0.000 1.105 50 L CA 2.209 57.049 54.840 -0.001 0.000 0.775 50 L CB -2.604 39.455 42.059 -0.001 0.000 0.913 50 L HN 0.832 nan 8.230 nan 0.000 0.440 51 Y N -2.795 117.505 120.300 -0.001 0.000 2.274 51 Y HA -0.055 4.495 4.550 0.001 0.000 0.290 51 Y C 2.659 178.559 175.900 -0.000 0.000 1.145 51 Y CA 2.907 61.007 58.100 -0.001 0.000 1.203 51 Y CB -1.466 36.994 38.460 -0.000 0.000 0.984 51 Y HN 0.842 nan 8.280 nan 0.000 0.533 52 W N 0.121 121.421 121.300 -0.000 0.000 2.443 52 W HA 0.148 4.809 4.660 0.001 0.000 0.296 52 W C 2.709 179.227 176.519 -0.001 0.000 1.202 52 W CA 2.583 59.927 57.345 -0.000 0.000 1.312 52 W CB -1.180 28.280 29.460 -0.000 0.000 1.120 52 W HN 0.639 nan 8.180 nan 0.000 0.536 53 T N -0.146 114.408 114.554 -0.001 0.000 2.674 53 T HA 0.065 4.415 4.350 0.001 0.000 0.265 53 T C 2.246 176.945 174.700 -0.001 0.000 1.039 53 T CA 3.812 65.911 62.100 -0.001 0.000 1.150 53 T CB -1.164 67.704 68.868 -0.001 0.000 0.864 53 T HN 1.076 nan 8.240 nan 0.000 0.427 54 F N 1.437 121.387 119.950 -0.001 0.000 2.134 54 F HA 0.301 4.828 4.527 0.001 0.000 0.299 54 F C 3.139 178.938 175.800 -0.001 0.000 1.097 54 F CA 2.042 60.042 58.000 -0.001 0.000 1.264 54 F CB -1.319 37.680 39.000 -0.001 0.000 1.001 54 F HN 0.438 nan 8.300 nan 0.000 0.479 55 V N 0.325 120.239 119.914 -0.001 0.000 2.343 55 V HA -0.089 4.032 4.120 0.001 0.000 0.247 55 V C 2.536 178.630 176.094 -0.001 0.000 1.051 55 V CA 3.959 66.259 62.300 -0.001 0.000 1.036 55 V CB -1.773 30.050 31.823 -0.000 0.000 0.654 55 V HN 0.669 nan 8.190 nan 0.000 0.451 56 T N -0.361 114.193 114.554 -0.001 0.000 2.770 56 T HA 0.078 4.429 4.350 0.001 0.000 0.263 56 T C 2.300 176.999 174.700 -0.001 0.000 1.039 56 T CA 3.304 65.404 62.100 -0.001 0.000 1.142 56 T CB -0.617 68.251 68.868 -0.001 0.000 0.868 56 T HN 1.135 nan 8.240 nan 0.000 0.435 57 I N 1.488 122.058 120.570 -0.001 0.000 2.361 57 I HA 0.513 4.684 4.170 0.001 0.000 0.251 57 I C 2.716 178.833 176.117 -0.001 0.000 1.133 57 I CA 1.872 63.171 61.300 -0.001 0.000 1.413 57 I CB -1.694 36.305 38.000 -0.001 0.000 1.073 57 I HN 0.601 nan 8.210 nan 0.000 0.424 58 A N 0.403 123.223 122.820 -0.001 0.000 2.268 58 A HA 0.406 4.726 4.320 0.001 0.000 0.221 58 A C 1.695 179.279 177.584 -0.001 0.000 1.287 58 A CA 1.233 53.269 52.037 -0.001 0.000 0.902 58 A CB -1.975 17.024 19.000 -0.001 0.000 0.877 58 A HN 2.212 nan 8.150 nan 0.000 0.487 59 T N -2.687 111.866 114.554 -0.001 0.000 3.703 59 T HA -0.125 4.225 4.350 0.001 0.000 0.363 59 T C 1.492 176.192 174.700 -0.001 0.000 0.761 59 T CA 1.816 63.916 62.100 -0.001 0.000 1.855 59 T CB -2.300 66.567 68.868 -0.001 0.000 1.827 59 T HN 1.433 nan 8.240 nan 0.000 0.732 60 V N 0.037 119.950 119.914 -0.001 0.000 2.326 60 V HA 0.578 4.699 4.120 0.001 0.000 0.237 60 V C 2.926 179.020 176.094 -0.000 0.000 1.044 60 V CA 1.728 64.028 62.300 -0.000 0.000 1.035 60 V CB -0.850 30.973 31.823 -0.000 0.000 0.675 60 V HN 2.348 nan 8.190 nan 0.000 0.470 61 G N -2.238 106.561 108.800 -0.000 0.000 2.272 61 G HA2 -0.189 3.771 3.960 0.001 0.000 0.280 61 G HA3 -0.189 3.771 3.960 0.001 0.000 0.280 61 G C 0.626 175.526 174.900 -0.000 0.000 1.067 61 G CA 1.236 46.336 45.100 -0.000 0.000 0.902 61 G HN 2.077 nan 8.290 nan 0.000 0.500 62 Y N -1.235 119.065 120.300 -0.000 0.000 2.081 62 Y HA 0.259 4.809 4.550 0.001 0.000 0.280 62 Y C 3.072 178.972 175.900 -0.000 0.000 1.163 62 Y CA 2.337 60.437 58.100 -0.000 0.000 1.135 62 Y CB -0.205 38.255 38.460 -0.000 0.000 0.970 62 Y HN 2.246 nan 8.280 nan 0.000 0.498 63 G N -2.787 106.012 108.800 -0.000 0.000 2.174 63 G HA2 0.174 4.135 3.960 0.001 0.000 0.140 63 G HA3 0.174 4.135 3.960 0.001 0.000 0.140 63 G C 0.376 175.276 174.900 -0.000 0.000 1.031 63 G CA 0.860 45.960 45.100 -0.000 0.000 0.728 63 G HN 1.379 nan 8.290 nan 0.000 0.496 64 D N -1.006 119.394 120.400 -0.000 0.000 2.378 64 D HA 0.575 5.216 4.640 0.001 0.000 0.227 64 D C 0.849 177.149 176.300 -0.000 0.000 1.012 64 D CA 1.629 55.628 54.000 -0.000 0.000 0.905 64 D CB -0.595 40.205 40.800 -0.000 0.000 0.895 64 D HN 2.122 nan 8.370 nan 0.000 0.532 65 Y N -2.824 117.476 120.300 -0.000 0.000 2.105 65 Y HA 0.583 5.133 4.550 0.001 0.000 0.312 65 Y C 1.138 177.038 175.900 -0.000 0.000 1.205 65 Y CA -0.088 58.012 58.100 -0.000 0.000 1.583 65 Y CB 0.195 38.655 38.460 -0.000 0.000 1.301 65 Y HN 0.492 nan 8.280 nan 0.000 0.376 66 S N 2.001 117.701 115.700 -0.000 0.000 2.603 66 S HA 0.464 4.934 4.470 0.001 0.000 0.229 66 S C 0.331 174.931 174.600 -0.000 0.000 0.972 66 S CA 0.398 58.598 58.200 -0.000 0.000 0.935 66 S CB -1.411 61.788 63.200 -0.000 0.000 0.769 66 S HN 2.502 nan 8.310 nan 0.000 0.536 67 P HA 0.135 nan 4.420 nan 0.000 0.014 67 P C 0.068 177.368 177.300 -0.000 0.000 0.563 67 P CA 1.256 64.356 63.100 -0.000 0.000 1.035 67 P CB -2.322 29.378 31.700 -0.000 0.000 1.909 68 S N -0.202 115.498 115.700 -0.000 0.000 2.439 68 S HA 0.818 5.288 4.470 0.001 0.000 0.282 68 S C 1.221 175.821 174.600 -0.000 0.000 1.170 68 S CA 1.219 59.418 58.200 -0.000 0.000 1.054 68 S CB 0.420 63.620 63.200 -0.000 0.000 0.956 68 S HN 1.614 nan 8.310 nan 0.000 0.490 69 T N 0.711 115.265 114.554 -0.000 0.000 3.661 69 T HA 0.622 4.972 4.350 0.001 0.000 0.287 69 T C -0.156 174.544 174.700 -0.000 0.000 0.892 69 T CA 1.590 63.690 62.100 -0.000 0.000 0.775 69 T CB -1.368 67.500 68.868 -0.000 0.000 1.216 69 T HN 1.583 nan 8.240 nan 0.000 0.850 70 P HA -0.121 nan 4.420 nan 0.000 0.223 70 P C 1.757 179.057 177.300 -0.000 0.000 0.505 70 P CA 3.786 66.885 63.100 -0.000 0.000 1.089 70 P CB -1.746 29.954 31.700 -0.000 0.000 0.496 71 L N -1.463 119.760 121.223 -0.000 0.000 2.156 71 L HA 0.531 4.872 4.340 0.001 0.000 0.208 71 L C 2.865 179.735 176.870 -0.000 0.000 1.095 71 L CA 3.088 57.928 54.840 -0.000 0.000 0.770 71 L CB -1.777 40.282 42.059 -0.000 0.000 0.914 71 L HN 0.866 nan 8.230 nan 0.000 0.439 72 G N -2.131 106.669 108.800 -0.000 0.000 2.813 72 G HA2 0.245 4.206 3.960 0.001 0.000 0.209 72 G HA3 0.245 4.206 3.960 0.001 0.000 0.209 72 G C 1.505 176.405 174.900 -0.000 0.000 1.150 72 G CA 1.498 46.598 45.100 -0.000 0.000 0.785 72 G HN 0.856 nan 8.290 nan 0.000 0.535 73 M N -0.421 119.179 119.600 -0.000 0.000 2.514 73 M HA 0.399 4.880 4.480 0.001 0.000 0.258 73 M C 2.522 178.822 176.300 -0.000 0.000 1.119 73 M CA 1.470 56.770 55.300 -0.000 0.000 1.111 73 M CB -1.670 30.930 32.600 -0.000 0.000 1.390 73 M HN 0.571 nan 8.290 nan 0.000 0.475 74 Y N -1.930 118.370 120.300 -0.000 0.000 2.365 74 Y HA 0.285 4.835 4.550 0.001 0.000 0.293 74 Y C 2.431 178.331 175.900 -0.000 0.000 1.119 74 Y CA 1.803 59.903 58.100 -0.000 0.000 1.203 74 Y CB -1.311 37.149 38.460 -0.000 0.000 1.026 74 Y HN 0.861 nan 8.280 nan 0.000 0.549 75 F N 0.243 120.193 119.950 -0.000 0.000 2.569 75 F HA 0.277 4.804 4.527 0.001 0.000 0.295 75 F C 2.452 178.252 175.800 -0.000 0.000 1.115 75 F CA 1.787 59.787 58.000 -0.000 0.000 1.450 75 F CB -1.332 37.668 39.000 -0.000 0.000 1.107 75 F HN 0.462 nan 8.300 nan 0.000 0.563 76 T N -0.767 113.787 114.554 -0.000 0.000 3.023 76 T HA 0.286 4.636 4.350 0.001 0.000 0.266 76 T C 2.177 176.876 174.700 -0.000 0.000 1.093 76 T CA 1.783 63.883 62.100 -0.000 0.000 1.129 76 T CB -0.884 67.984 68.868 -0.000 0.000 0.899 76 T HN 0.925 nan 8.240 nan 0.000 0.491 77 V N 1.065 120.979 119.914 -0.000 0.000 2.719 77 V HA 0.291 4.411 4.120 0.001 0.000 0.252 77 V C 2.830 178.924 176.094 -0.000 0.000 1.065 77 V CA 2.493 64.793 62.300 -0.000 0.000 1.086 77 V CB -1.594 30.228 31.823 -0.000 0.000 0.700 77 V HN 0.548 nan 8.190 nan 0.000 0.467 78 T N -0.624 113.930 114.554 -0.000 0.000 2.904 78 T HA 0.180 4.530 4.350 0.001 0.000 0.267 78 T C 2.015 176.714 174.700 -0.001 0.000 1.059 78 T CA 2.717 64.816 62.100 -0.001 0.000 1.137 78 T CB -0.561 68.307 68.868 -0.001 0.000 0.879 78 T HN 1.133 nan 8.240 nan 0.000 0.467 79 L N 0.400 121.623 121.223 -0.001 0.000 2.552 79 L HA 0.622 4.962 4.340 0.001 0.000 0.227 79 L C 2.934 179.804 176.870 -0.001 0.000 1.146 79 L CA 1.588 56.428 54.840 -0.001 0.000 0.858 79 L CB -1.764 40.295 42.059 -0.001 0.000 0.969 79 L HN 0.721 nan 8.230 nan 0.000 0.451 80 I N -1.999 118.571 120.570 -0.001 0.000 2.731 80 I HA 0.413 4.583 4.170 0.001 0.000 0.260 80 I C 2.608 178.725 176.117 -0.001 0.000 1.138 80 I CA 1.723 63.023 61.300 -0.001 0.000 1.461 80 I CB -0.795 37.205 38.000 -0.001 0.000 1.128 80 I HN 0.416 nan 8.210 nan 0.000 0.438 81 V N 0.720 120.634 119.914 -0.001 0.000 2.270 81 V HA 0.120 4.241 4.120 0.001 0.000 0.245 81 V C 2.596 178.689 176.094 -0.001 0.000 1.043 81 V CA 2.977 65.277 62.300 -0.001 0.000 1.014 81 V CB -1.129 30.693 31.823 -0.001 0.000 0.645 81 V HN 1.172 nan 8.190 nan 0.000 0.447 82 L N 0.631 121.853 121.223 -0.001 0.000 2.682 82 L HA 0.621 4.961 4.340 0.001 0.000 0.240 82 L C 2.085 178.954 176.870 -0.001 0.000 1.178 82 L CA 1.281 56.120 54.840 -0.001 0.000 0.970 82 L CB -1.631 40.427 42.059 -0.001 0.000 1.179 82 L HN 0.567 nan 8.230 nan 0.000 0.435 83 G N -1.298 107.501 108.800 -0.001 0.000 2.623 83 G HA2 0.234 4.195 3.960 0.001 0.000 0.214 83 G HA3 0.234 4.195 3.960 0.001 0.000 0.214 83 G C 1.244 176.144 174.900 -0.001 0.000 1.138 83 G CA 1.490 46.589 45.100 -0.001 0.000 0.794 83 G HN 0.941 nan 8.290 nan 0.000 0.535 84 I N 0.245 120.814 120.570 -0.001 0.000 3.854 84 I HA 0.544 4.715 4.170 0.001 0.000 0.312 84 I C 2.341 178.457 176.117 -0.001 0.000 1.273 84 I CA 0.991 62.290 61.300 -0.001 0.000 1.298 84 I CB -0.549 37.450 38.000 -0.001 0.000 1.071 84 I HN 0.156 nan 8.210 nan 0.000 0.428 85 G N 0.027 108.826 108.800 -0.001 0.000 3.234 85 G HA2 0.379 4.339 3.960 0.001 0.000 0.221 85 G HA3 0.379 4.339 3.960 0.001 0.000 0.221 85 G C 0.887 175.786 174.900 -0.001 0.000 1.229 85 G CA 1.340 46.439 45.100 -0.001 0.000 0.909 85 G HN 0.952 nan 8.290 nan 0.000 0.510 86 T N -3.401 111.152 114.554 -0.001 0.000 3.123 86 T HA 0.384 4.735 4.350 0.001 0.000 0.259 86 T C 1.683 176.382 174.700 -0.001 0.000 0.871 86 T CA 0.962 63.061 62.100 -0.001 0.000 0.857 86 T CB -0.231 68.637 68.868 -0.001 0.000 1.267 86 T HN 0.329 nan 8.240 nan 0.000 0.556 87 F N 1.575 121.524 119.950 -0.001 0.000 2.262 87 F HA 0.692 5.220 4.527 0.001 0.000 0.292 87 F C 2.687 178.486 175.800 -0.001 0.000 1.081 87 F CA 1.036 59.035 58.000 -0.001 0.000 1.355 87 F CB -0.910 38.089 39.000 -0.001 0.000 1.069 87 F HN 0.451 nan 8.300 nan 0.000 0.506 88 A N -0.207 122.612 122.820 -0.002 0.000 2.238 88 A HA 0.436 4.757 4.320 0.001 0.000 0.208 88 A C 1.984 179.567 177.584 -0.002 0.000 1.177 88 A CA 1.421 53.456 52.037 -0.002 0.000 0.804 88 A CB -1.165 17.834 19.000 -0.002 0.000 0.823 88 A HN 1.204 nan 8.150 nan 0.000 0.482 89 V N -1.365 118.548 119.914 -0.002 0.000 2.484 89 V HA 0.380 4.500 4.120 0.001 0.000 0.236 89 V C 2.487 178.580 176.094 -0.002 0.000 1.062 89 V CA 1.365 63.664 62.300 -0.002 0.000 1.081 89 V CB -1.341 30.481 31.823 -0.002 0.000 0.751 89 V HN 0.426 nan 8.190 nan 0.000 0.484 90 A N -0.102 122.717 122.820 -0.002 0.000 2.272 90 A HA 0.257 4.578 4.320 0.001 0.000 0.213 90 A C 2.079 179.662 177.584 -0.002 0.000 1.183 90 A CA 2.191 54.227 52.037 -0.002 0.000 0.719 90 A CB -1.136 17.863 19.000 -0.002 0.000 0.771 90 A HN 1.351 nan 8.150 nan 0.000 0.484 91 V N -1.134 118.779 119.914 -0.002 0.000 2.300 91 V HA 0.078 4.198 4.120 0.001 0.000 0.241 91 V C 2.355 178.448 176.094 -0.002 0.000 1.034 91 V CA 2.405 64.704 62.300 -0.002 0.000 1.021 91 V CB -1.307 30.515 31.823 -0.002 0.000 0.662 91 V HN 0.544 nan 8.190 nan 0.000 0.458 92 E N 0.577 120.775 120.200 -0.003 0.000 2.478 92 E HA 0.064 4.415 4.350 0.001 0.000 0.198 92 E C 2.147 178.744 176.600 -0.004 0.000 1.046 92 E CA 1.514 57.911 56.400 -0.004 0.000 0.870 92 E CB -0.822 28.875 29.700 -0.004 0.000 0.818 92 E HN 0.908 nan 8.360 nan 0.000 0.527 93 R N -0.810 119.688 120.500 -0.003 0.000 2.237 93 R HA 0.618 4.959 4.340 0.001 0.000 0.195 93 R C 2.518 178.816 176.300 -0.003 0.000 0.956 93 R CA 1.129 57.227 56.100 -0.003 0.000 1.029 93 R CB -1.107 29.191 30.300 -0.003 0.000 0.972 93 R HN 0.929 nan 8.270 nan 0.000 0.493 94 L N -0.770 120.452 121.223 -0.002 0.000 2.416 94 L HA 0.632 4.973 4.340 0.001 0.000 0.216 94 L C 2.659 179.528 176.870 -0.001 0.000 1.098 94 L CA 1.480 56.319 54.840 -0.002 0.000 0.840 94 L CB -0.940 41.118 42.059 -0.001 0.000 0.981 94 L HN 0.614 nan 8.230 nan 0.000 0.462 95 L N -1.445 119.777 121.223 -0.002 0.000 2.640 95 L HA 0.690 5.030 4.340 0.001 0.000 0.230 95 L C 1.925 178.793 176.870 -0.002 0.000 1.123 95 L CA 1.368 56.207 54.840 -0.001 0.000 0.900 95 L CB -1.262 40.797 42.059 -0.001 0.000 1.146 95 L HN 0.713 nan 8.230 nan 0.000 0.484 96 E N -1.830 118.368 120.200 -0.003 0.000 2.437 96 E HA 0.529 4.880 4.350 0.001 0.000 0.195 96 E C 1.001 177.598 176.600 -0.004 0.000 1.029 96 E CA 1.001 57.398 56.400 -0.005 0.000 0.948 96 E CB -0.837 28.860 29.700 -0.006 0.000 1.082 96 E HN 1.638 nan 8.360 nan 0.000 0.456 97 F N -1.981 117.967 119.950 -0.003 0.000 2.637 97 F HA 0.659 5.186 4.527 0.001 0.000 0.342 97 F C 0.705 176.504 175.800 -0.001 0.000 0.822 97 F CA 0.593 58.591 58.000 -0.002 0.000 1.046 97 F CB 0.436 39.434 39.000 -0.003 0.000 0.921 97 F HN 0.942 nan 8.300 nan 0.000 0.649 117 H N -2.600 116.506 119.070 0.061 0.000 2.797 117 H HA 0.755 5.312 4.556 0.001 0.000 0.372 117 H C -0.868 174.523 175.328 0.106 0.000 1.168 117 H CA -1.288 54.831 56.048 0.119 0.000 1.163 117 H CB 2.153 32.020 29.762 0.175 0.000 1.778 117 H HN -0.121 nan 8.280 nan 0.000 0.551 118 V N 2.895 122.815 119.914 0.010 0.000 2.459 118 V HA 0.257 4.377 4.120 0.001 0.000 0.295 118 V C -0.286 175.744 176.094 -0.106 0.000 1.029 118 V CA -0.875 61.379 62.300 -0.078 0.000 0.874 118 V CB 1.445 33.279 31.823 0.019 0.000 0.985 118 V HN 0.600 nan 8.190 nan 0.000 0.438 119 V N 6.182 125.999 119.914 -0.161 0.000 2.435 119 V HA 0.486 4.607 4.120 0.001 0.000 0.290 119 V C -0.160 175.935 176.094 0.002 0.000 1.030 119 V CA -0.361 61.891 62.300 -0.079 0.000 0.881 119 V CB 1.775 33.506 31.823 -0.153 0.000 0.983 119 V HN 0.688 nan 8.190 nan 0.000 0.445 120 I N 4.527 125.136 120.570 0.066 0.000 2.354 120 I HA 0.308 4.478 4.170 0.001 0.000 0.286 120 I C -0.290 175.885 176.117 0.097 0.000 1.007 120 I CA -0.182 61.170 61.300 0.087 0.000 1.167 120 I CB 1.190 39.276 38.000 0.144 0.000 1.320 120 I HN 0.523 nan 8.210 nan 0.000 0.458 121 C N 5.806 125.143 119.300 0.062 0.000 2.373 121 C HA 0.696 5.156 4.460 0.001 0.000 0.354 121 C C 0.857 175.894 174.990 0.079 0.000 1.249 121 C CA -0.120 58.931 59.018 0.056 0.000 1.784 121 C CB -0.716 27.039 27.740 0.025 0.000 2.408 121 C HN 1.048 nan 8.230 nan 0.000 0.542 122 G N 3.949 112.820 108.800 0.118 0.000 2.785 122 G HA2 -0.091 3.870 3.960 0.001 0.000 0.686 122 G HA3 -0.091 3.870 3.960 0.001 0.000 0.686 122 G C -0.894 174.155 174.900 0.247 0.000 1.155 122 G CA -0.511 44.674 45.100 0.142 0.000 0.760 122 G HN 0.996 nan 8.290 nan 0.000 0.624 123 W N 4.587 125.908 121.300 0.034 0.000 2.391 123 W HA 0.637 5.298 4.660 0.001 0.000 0.312 123 W C 0.141 176.668 176.519 0.012 0.000 1.003 123 W CA -0.189 57.175 57.345 0.031 0.000 1.375 123 W CB 1.423 30.910 29.460 0.045 0.000 1.253 123 W HN 1.320 nan 8.180 nan 0.000 0.416 124 S N 2.933 118.355 115.700 -0.464 0.000 2.704 124 S HA 0.339 4.810 4.470 0.001 0.000 0.296 124 S C 0.730 175.009 174.600 -0.535 0.000 1.138 124 S CA -0.557 57.392 58.200 -0.420 0.000 0.875 124 S CB 2.261 65.349 63.200 -0.187 0.000 1.151 124 S HN 0.445 nan 8.310 nan 0.000 0.500 125 E N 1.585 121.577 120.200 -0.346 0.000 2.086 125 E HA -0.131 4.219 4.350 0.001 0.000 0.200 125 E C 2.188 178.640 176.600 -0.246 0.000 1.012 125 E CA 2.010 58.240 56.400 -0.283 0.000 0.812 125 E CB -0.889 28.724 29.700 -0.144 0.000 0.743 125 E HN 0.686 nan 8.360 nan 0.000 0.453 126 S N 0.656 116.248 115.700 -0.181 0.000 2.369 126 S HA -0.208 4.262 4.470 0.001 0.000 0.225 126 S C 2.186 176.687 174.600 -0.165 0.000 1.043 126 S CA 2.023 60.140 58.200 -0.138 0.000 1.074 126 S CB -0.891 62.238 63.200 -0.118 0.000 0.962 126 S HN 0.299 nan 8.310 nan 0.000 0.433 127 T N 2.876 117.305 114.554 -0.209 0.000 2.624 127 T HA -0.132 4.218 4.350 0.001 0.000 0.268 127 T C 1.720 176.267 174.700 -0.255 0.000 1.041 127 T CA 1.531 63.516 62.100 -0.192 0.000 1.159 127 T CB -0.667 68.082 68.868 -0.198 0.000 0.863 127 T HN 0.254 nan 8.240 nan 0.000 0.434 128 L N 0.943 121.843 121.223 -0.538 0.000 1.971 128 L HA -0.183 4.158 4.340 0.001 0.000 0.215 128 L C 2.767 179.543 176.870 -0.156 0.000 1.072 128 L CA 1.736 56.303 54.840 -0.455 0.000 0.758 128 L CB -0.371 41.354 42.059 -0.558 0.000 0.889 128 L HN 0.184 nan 8.230 nan 0.000 0.433 129 E N -0.552 119.559 120.200 -0.148 0.000 2.171 129 E HA -0.295 4.055 4.350 0.001 0.000 0.197 129 E C 2.151 178.723 176.600 -0.047 0.000 0.997 129 E CA 1.499 57.853 56.400 -0.077 0.000 0.810 129 E CB -0.936 28.720 29.700 -0.074 0.000 0.738 129 E HN 0.670 nan 8.360 nan 0.000 0.467 130 C N 0.252 119.521 119.300 -0.053 0.000 2.476 130 C HA -0.032 4.429 4.460 0.001 0.000 0.278 130 C C 2.633 177.629 174.990 0.011 0.000 1.274 130 C CA 0.525 59.531 59.018 -0.020 0.000 1.713 130 C CB -1.094 26.633 27.740 -0.021 0.000 2.039 130 C HN 0.395 nan 8.230 nan 0.000 0.484 131 L N 1.461 122.704 121.223 0.035 0.000 2.349 131 L HA -0.031 4.310 4.340 0.001 0.000 0.220 131 L C 2.576 179.483 176.870 0.061 0.000 1.130 131 L CA 1.660 56.550 54.840 0.083 0.000 0.791 131 L CB -0.891 41.280 42.059 0.187 0.000 0.918 131 L HN 0.327 nan 8.230 nan 0.000 0.444 132 R N -0.950 119.572 120.500 0.036 0.000 2.148 132 R HA -0.062 4.278 4.340 0.001 0.000 0.223 132 R C 1.833 178.144 176.300 0.018 0.000 1.088 132 R CA 1.000 57.117 56.100 0.027 0.000 0.985 132 R CB 0.015 30.322 30.300 0.011 0.000 0.880 132 R HN 0.440 nan 8.270 nan 0.000 0.451 133 E N 0.642 120.851 120.200 0.014 0.000 2.075 133 E HA -0.031 4.319 4.350 0.001 0.000 0.190 133 E C 1.795 178.406 176.600 0.018 0.000 0.969 133 E CA 0.668 57.075 56.400 0.011 0.000 0.815 133 E CB -0.011 29.692 29.700 0.004 0.000 0.776 133 E HN 0.286 nan 8.360 nan 0.000 0.457 134 L N 1.328 122.566 121.223 0.025 0.000 2.700 134 L HA 0.047 4.388 4.340 0.001 0.000 0.240 134 L C 2.343 179.232 176.870 0.031 0.000 1.162 134 L CA 0.126 54.984 54.840 0.030 0.000 0.874 134 L CB -0.470 41.612 42.059 0.038 0.000 1.001 134 L HN 0.031 nan 8.230 nan 0.000 0.447 135 R N 1.389 121.905 120.500 0.027 0.000 2.119 135 R HA -0.159 4.182 4.340 0.001 0.000 0.246 135 R C 1.704 178.015 176.300 0.019 0.000 1.146 135 R CA 1.487 57.600 56.100 0.023 0.000 0.962 135 R CB -0.327 29.985 30.300 0.020 0.000 0.863 135 R HN 0.431 nan 8.270 nan 0.000 0.442 136 G N -0.168 108.644 108.800 0.020 0.000 3.392 136 G HA2 0.139 4.099 3.960 0.001 0.000 0.247 136 G HA3 0.139 4.099 3.960 0.001 0.000 0.247 136 G C -0.850 174.066 174.900 0.027 0.000 1.161 136 G CA 0.413 45.525 45.100 0.020 0.000 1.739 136 G HN 0.415 nan 8.290 nan 0.000 0.619 137 S N -1.825 113.893 115.700 0.030 0.000 2.643 137 S HA 0.306 4.777 4.470 0.001 0.000 0.266 137 S C -1.118 173.511 174.600 0.049 0.000 1.130 137 S CA -1.043 57.184 58.200 0.045 0.000 0.817 137 S CB 1.384 64.616 63.200 0.054 0.000 1.107 137 S HN 0.068 nan 8.310 nan 0.000 0.471 138 E N 0.882 121.135 120.200 0.089 0.000 2.159 138 E HA 0.414 4.765 4.350 0.001 0.000 0.272 138 E C -0.964 175.732 176.600 0.160 0.000 1.138 138 E CA 0.049 56.524 56.400 0.126 0.000 0.915 138 E CB 0.988 30.843 29.700 0.258 0.000 1.028 138 E HN 0.433 nan 8.360 nan 0.000 0.423 139 V N 4.853 124.782 119.914 0.025 0.000 2.656 139 V HA 0.411 4.532 4.120 0.001 0.000 0.307 139 V C -0.717 175.330 176.094 -0.079 0.000 1.051 139 V CA -0.757 61.581 62.300 0.064 0.000 0.893 139 V CB 1.348 33.199 31.823 0.046 0.000 0.999 139 V HN 0.414 nan 8.190 nan 0.000 0.426 140 F N 2.934 122.883 119.950 -0.000 0.000 2.477 140 F HA 0.616 5.143 4.527 0.001 0.000 0.335 140 F C -0.030 175.781 175.800 0.018 0.000 1.130 140 F CA -0.828 57.178 58.000 0.010 0.000 0.948 140 F CB 2.058 41.052 39.000 -0.011 0.000 1.154 140 F HN 0.148 nan 8.300 nan 0.000 0.439 141 V N 5.291 125.318 119.914 0.188 0.000 2.350 141 V HA 0.330 4.450 4.120 0.001 0.000 0.276 141 V C -0.300 175.858 176.094 0.107 0.000 1.028 141 V CA -0.722 61.699 62.300 0.202 0.000 0.860 141 V CB 1.643 33.619 31.823 0.255 0.000 0.990 141 V HN 0.633 nan 8.190 nan 0.000 0.453 142 L N 5.707 126.964 121.223 0.057 0.000 2.265 142 L HA 0.869 5.209 4.340 0.001 0.000 0.289 142 L C 0.014 176.879 176.870 -0.009 0.000 1.033 142 L CA -0.016 54.774 54.840 -0.083 0.000 0.814 142 L CB 0.961 42.990 42.059 -0.050 0.000 1.203 142 L HN 0.776 nan 8.230 nan 0.000 0.423 143 A N 3.841 126.621 122.820 -0.067 0.000 2.556 143 A HA 0.425 4.746 4.320 0.001 0.000 0.294 143 A C 0.205 177.740 177.584 -0.082 0.000 1.091 143 A CA -0.578 51.504 52.037 0.076 0.000 0.704 143 A CB 1.603 20.793 19.000 0.318 0.000 1.300 143 A HN 0.804 nan 8.150 nan 0.000 0.406 144 E N 0.164 120.326 120.200 -0.062 0.000 2.051 144 E HA -0.107 4.243 4.350 0.001 0.000 0.189 144 E C -0.167 176.306 176.600 -0.213 0.000 0.979 144 E CA 0.596 56.905 56.400 -0.153 0.000 0.803 144 E CB 0.124 29.800 29.700 -0.039 0.000 0.761 144 E HN 0.708 nan 8.360 nan 0.000 0.451 145 D N 0.980 121.350 120.400 -0.050 0.000 2.358 145 D HA -0.066 4.574 4.640 0.001 0.000 0.258 145 D C 0.802 177.096 176.300 -0.010 0.000 1.223 145 D CA 0.165 54.160 54.000 -0.010 0.000 0.886 145 D CB 1.456 42.271 40.800 0.025 0.000 1.120 145 D HN -0.025 nan 8.370 nan 0.000 0.482 146 E N 4.054 124.311 120.200 0.094 0.000 2.077 146 E HA -0.228 4.123 4.350 0.001 0.000 0.193 146 E C 1.191 177.761 176.600 -0.050 0.000 0.989 146 E CA 1.385 57.913 56.400 0.212 0.000 0.800 146 E CB -0.053 29.852 29.700 0.341 0.000 0.746 146 E HN 0.465 nan 8.360 nan 0.000 0.452 147 N N 0.192 118.867 118.700 -0.041 0.000 2.314 147 N HA -0.188 4.552 4.740 0.001 0.000 0.191 147 N C 1.740 177.125 175.510 -0.209 0.000 1.007 147 N CA 1.458 54.454 53.050 -0.089 0.000 0.883 147 N CB -0.282 38.183 38.487 -0.036 0.000 0.969 147 N HN 0.142 nan 8.380 nan 0.000 0.441 148 V N 1.398 121.112 119.914 -0.334 0.000 2.237 148 V HA -0.264 3.857 4.120 0.001 0.000 0.245 148 V C 2.464 178.046 176.094 -0.854 0.000 1.046 148 V CA 1.713 63.664 62.300 -0.582 0.000 1.007 148 V CB -0.580 30.813 31.823 -0.718 0.000 0.638 148 V HN 0.328 nan 8.190 nan 0.000 0.445 149 R N 0.734 120.458 120.500 -1.293 0.000 2.313 149 R HA -0.410 3.930 4.340 0.001 0.000 0.218 149 R C 2.236 178.188 176.300 -0.580 0.000 1.104 149 R CA 3.136 58.539 56.100 -1.161 0.000 0.793 149 R CB -0.726 29.233 30.300 -0.568 0.000 0.964 149 R HN 0.493 nan 8.270 nan 0.000 0.377 150 K N -0.133 120.058 120.400 -0.349 0.000 2.117 150 K HA -0.300 4.021 4.320 0.001 0.000 0.215 150 K C 2.344 178.814 176.600 -0.216 0.000 1.053 150 K CA 2.453 58.611 56.287 -0.215 0.000 0.935 150 K CB -0.291 32.122 32.500 -0.145 0.000 0.719 150 K HN 0.379 nan 8.250 nan 0.000 0.460 151 K N 0.801 121.037 120.400 -0.274 0.000 2.076 151 K HA -0.041 4.280 4.320 0.001 0.000 0.204 151 K C 1.883 178.312 176.600 -0.285 0.000 1.051 151 K CA 0.628 56.798 56.287 -0.196 0.000 0.949 151 K CB 0.223 32.671 32.500 -0.087 0.000 0.726 151 K HN -0.080 nan 8.250 nan 0.000 0.443 152 V N 1.819 121.360 119.914 -0.621 0.000 2.828 152 V HA -0.219 3.902 4.120 0.001 0.000 0.260 152 V C 1.974 177.902 176.094 -0.277 0.000 1.101 152 V CA 1.349 63.247 62.300 -0.669 0.000 1.123 152 V CB -0.338 30.975 31.823 -0.850 0.000 0.704 152 V HN 0.333 nan 8.190 nan 0.000 0.493 153 L N -1.162 119.925 121.223 -0.225 0.000 2.202 153 L HA 0.042 4.383 4.340 0.001 0.000 0.205 153 L C 2.638 179.460 176.870 -0.079 0.000 1.083 153 L CA 0.761 55.526 54.840 -0.125 0.000 0.790 153 L CB -0.413 41.580 42.059 -0.109 0.000 0.942 153 L HN 0.135 nan 8.230 nan 0.000 0.452 154 R N -0.290 120.165 120.500 -0.075 0.000 2.159 154 R HA -0.044 4.296 4.340 0.001 0.000 0.237 154 R C 0.480 176.776 176.300 -0.005 0.000 1.131 154 R CA 0.532 56.612 56.100 -0.032 0.000 0.982 154 R CB -0.145 30.143 30.300 -0.020 0.000 0.868 154 R HN 0.215 nan 8.270 nan 0.000 0.453 155 S N -0.584 115.118 115.700 0.004 0.000 2.541 155 S HA 0.259 4.730 4.470 0.001 0.000 0.283 155 S C 0.509 175.114 174.600 0.008 0.000 1.196 155 S CA -0.711 57.516 58.200 0.044 0.000 1.062 155 S CB 1.888 65.169 63.200 0.135 0.000 1.009 155 S HN 0.363 nan 8.310 nan 0.000 0.502 156 G N 1.501 110.308 108.800 0.010 0.000 3.022 156 G HA2 0.372 4.333 3.960 0.001 0.000 0.246 156 G HA3 0.372 4.333 3.960 0.001 0.000 0.246 156 G C 0.135 175.014 174.900 -0.035 0.000 0.859 156 G CA 0.221 45.313 45.100 -0.013 0.000 1.941 156 G HN 0.861 nan 8.290 nan 0.000 0.589 157 A N 0.639 123.426 122.820 -0.055 0.000 2.469 157 A HA 0.737 5.057 4.320 0.001 0.000 0.299 157 A C -0.316 177.174 177.584 -0.157 0.000 1.098 157 A CA -0.963 51.014 52.037 -0.099 0.000 0.737 157 A CB 1.384 20.370 19.000 -0.023 0.000 1.312 157 A HN 0.256 nan 8.150 nan 0.000 0.414 158 N N 0.348 118.869 118.700 -0.299 0.000 2.473 158 N HA 0.463 5.204 4.740 0.001 0.000 0.291 158 N C -1.608 173.863 175.510 -0.065 0.000 1.083 158 N CA 0.047 52.920 53.050 -0.295 0.000 0.951 158 N CB 1.538 39.582 38.487 -0.738 0.000 1.164 158 N HN 0.529 nan 8.380 nan 0.000 0.480 159 F N 1.916 121.792 119.950 -0.122 0.000 2.420 159 F HA 0.389 4.917 4.527 0.001 0.000 0.342 159 F C -0.499 175.327 175.800 0.043 0.000 1.113 159 F CA -0.833 57.129 58.000 -0.065 0.000 1.059 159 F CB 0.931 39.858 39.000 -0.121 0.000 1.128 159 F HN 0.075 nan 8.300 nan 0.000 0.475 160 V N 6.528 126.019 119.914 -0.705 0.000 2.325 160 V HA 0.131 4.251 4.120 0.001 0.000 0.280 160 V C -0.359 175.200 176.094 -0.892 0.000 1.016 160 V CA -0.764 61.228 62.300 -0.513 0.000 0.818 160 V CB 0.632 32.361 31.823 -0.156 0.000 1.019 160 V HN 0.666 nan 8.190 nan 0.000 0.434 161 H N 4.062 122.608 119.070 -0.873 0.000 3.017 161 H HA 0.586 5.143 4.556 0.001 0.000 0.276 161 H C 0.218 175.402 175.328 -0.240 0.000 1.062 161 H CA 1.121 56.842 56.048 -0.546 0.000 1.486 161 H CB 0.838 30.527 29.762 -0.122 0.000 1.507 161 H HN 0.807 nan 8.280 nan 0.000 0.508 162 G N 3.546 112.278 108.800 -0.114 0.000 2.430 162 G HA2 0.146 4.106 3.960 0.001 0.000 0.300 162 G HA3 0.146 4.106 3.960 0.001 0.000 0.300 162 G C -1.665 173.196 174.900 -0.065 0.000 1.330 162 G CA -0.802 44.308 45.100 0.015 0.000 0.813 162 G HN 0.555 nan 8.290 nan 0.000 0.487 163 D N 0.144 120.526 120.400 -0.030 0.000 2.349 163 D HA 0.502 5.142 4.640 0.001 0.000 0.232 163 D C -1.038 175.230 176.300 -0.055 0.000 1.071 163 D CA -2.242 51.731 54.000 -0.045 0.000 0.832 163 D CB 2.190 42.967 40.800 -0.038 0.000 1.086 163 D HN 0.079 nan 8.370 nan 0.000 0.504 164 P HA -0.098 nan 4.420 nan 0.000 0.234 164 P C 0.571 177.831 177.300 -0.068 0.000 1.162 164 P CA 0.713 63.787 63.100 -0.043 0.000 0.759 164 P CB 0.281 31.970 31.700 -0.019 0.000 0.813 165 T N -1.533 112.947 114.554 -0.123 0.000 3.051 165 T HA 0.059 4.410 4.350 0.001 0.000 0.255 165 T C 1.056 175.638 174.700 -0.196 0.000 1.085 165 T CA 0.059 62.007 62.100 -0.254 0.000 1.109 165 T CB 0.066 68.666 68.868 -0.446 0.000 0.921 165 T HN 0.100 nan 8.240 nan 0.000 0.488 166 R N 1.735 122.170 120.500 -0.109 0.000 2.216 166 R HA 0.306 4.647 4.340 0.001 0.000 0.332 166 R C 1.008 177.292 176.300 -0.027 0.000 1.056 166 R CA -0.210 55.857 56.100 -0.054 0.000 0.901 166 R CB 0.619 30.896 30.300 -0.038 0.000 1.039 166 R HN -0.008 nan 8.270 nan 0.000 0.456 167 V N 2.836 122.747 119.914 -0.005 0.000 2.380 167 V HA -0.330 3.791 4.120 0.001 0.000 0.251 167 V C 2.268 178.358 176.094 -0.008 0.000 1.063 167 V CA 2.375 64.676 62.300 0.001 0.000 1.055 167 V CB -0.535 31.296 31.823 0.013 0.000 0.657 167 V HN 0.953 nan 8.190 nan 0.000 0.455 168 S N 0.022 115.718 115.700 -0.008 0.000 2.383 168 S HA -0.276 4.194 4.470 0.001 0.000 0.229 168 S C 1.622 176.212 174.600 -0.017 0.000 1.030 168 S CA 1.851 60.044 58.200 -0.011 0.000 1.002 168 S CB -0.506 62.690 63.200 -0.008 0.000 0.829 168 S HN 0.645 nan 8.310 nan 0.000 0.467 169 D N 1.226 121.615 120.400 -0.019 0.000 2.249 169 D HA 0.169 4.810 4.640 0.001 0.000 0.205 169 D C 1.999 178.278 176.300 -0.034 0.000 0.962 169 D CA 0.426 54.410 54.000 -0.026 0.000 0.860 169 D CB -0.237 40.548 40.800 -0.024 0.000 0.955 169 D HN 0.358 nan 8.370 nan 0.000 0.505 170 L N 1.087 122.292 121.223 -0.029 0.000 2.046 170 L HA -0.164 4.177 4.340 0.001 0.000 0.208 170 L C 2.251 179.100 176.870 -0.034 0.000 1.077 170 L CA 1.224 56.047 54.840 -0.029 0.000 0.747 170 L CB -0.265 41.783 42.059 -0.018 0.000 0.896 170 L HN 0.014 nan 8.230 nan 0.000 0.432 171 E N -0.104 120.079 120.200 -0.029 0.000 2.204 171 E HA -0.229 4.122 4.350 0.001 0.000 0.195 171 E C 2.002 178.575 176.600 -0.044 0.000 0.990 171 E CA 0.758 57.139 56.400 -0.032 0.000 0.821 171 E CB -0.007 29.678 29.700 -0.024 0.000 0.750 171 E HN 0.426 nan 8.360 nan 0.000 0.477 172 K N 0.204 120.578 120.400 -0.043 0.000 2.360 172 K HA -0.075 4.246 4.320 0.001 0.000 0.201 172 K C 1.589 178.148 176.600 -0.068 0.000 1.046 172 K CA 0.915 57.174 56.287 -0.047 0.000 0.945 172 K CB 0.108 32.583 32.500 -0.041 0.000 0.750 172 K HN 0.020 nan 8.250 nan 0.000 0.464 173 A N 0.930 123.703 122.820 -0.078 0.000 2.390 173 A HA 0.024 4.345 4.320 0.001 0.000 0.232 173 A C 0.190 177.694 177.584 -0.132 0.000 1.233 173 A CA -0.337 51.626 52.037 -0.124 0.000 0.907 173 A CB 0.034 18.986 19.000 -0.080 0.000 0.967 173 A HN 0.386 nan 8.150 nan 0.000 0.512 174 N N 0.129 118.781 118.700 -0.081 0.000 2.614 174 N HA -0.143 4.597 4.740 0.001 0.000 0.276 174 N C 0.605 176.138 175.510 0.039 0.000 1.119 174 N CA 0.682 53.710 53.050 -0.036 0.000 0.742 174 N CB -1.016 37.417 38.487 -0.090 0.000 0.900 174 N HN 0.151 nan 8.380 nan 0.000 0.549 175 V N 2.637 122.549 119.914 -0.002 0.000 2.548 175 V HA -0.184 3.937 4.120 0.001 0.000 0.249 175 V C 2.428 178.538 176.094 0.027 0.000 1.055 175 V CA 2.031 64.331 62.300 -0.000 0.000 1.065 175 V CB -0.250 31.565 31.823 -0.015 0.000 0.681 175 V HN 0.528 nan 8.190 nan 0.000 0.462 176 R N 0.609 121.119 120.500 0.017 0.000 2.119 176 R HA -0.177 4.163 4.340 0.001 0.000 0.246 176 R C 2.188 178.504 176.300 0.027 0.000 1.146 176 R CA 1.759 57.866 56.100 0.012 0.000 0.962 176 R CB -0.678 29.619 30.300 -0.005 0.000 0.863 176 R HN 0.572 nan 8.270 nan 0.000 0.442 177 G N -0.154 108.676 108.800 0.050 0.000 3.088 177 G HA2 0.259 4.220 3.960 0.001 0.000 0.217 177 G HA3 0.259 4.220 3.960 0.001 0.000 0.217 177 G C 0.111 175.130 174.900 0.198 0.000 1.159 177 G CA 0.095 45.230 45.100 0.057 0.000 0.760 177 G HN 0.367 nan 8.290 nan 0.000 0.550 178 A N 0.709 123.661 122.820 0.220 0.000 2.524 178 A HA 0.327 4.647 4.320 0.001 0.000 0.250 178 A C 1.599 179.231 177.584 0.080 0.000 1.078 178 A CA -0.029 52.064 52.037 0.094 0.000 0.761 178 A CB 0.187 19.137 19.000 -0.084 0.000 1.012 178 A HN 0.391 nan 8.150 nan 0.000 0.500 179 R N 1.746 122.303 120.500 0.094 0.000 2.127 179 R HA 0.049 4.390 4.340 0.001 0.000 0.238 179 R C 0.455 176.774 176.300 0.031 0.000 1.134 179 R CA 1.651 57.791 56.100 0.066 0.000 0.975 179 R CB -0.104 30.240 30.300 0.073 0.000 0.865 179 R HN 1.133 nan 8.270 nan 0.000 0.447 180 A N -0.894 121.931 122.820 0.008 0.000 2.590 180 A HA 0.455 4.776 4.320 0.001 0.000 0.294 180 A C -1.579 175.993 177.584 -0.019 0.000 1.046 180 A CA -0.782 51.255 52.037 -0.000 0.000 0.684 180 A CB 1.596 20.600 19.000 0.008 0.000 1.279 180 A HN -0.021 nan 8.150 nan 0.000 0.415 181 V N 2.013 121.919 119.914 -0.014 0.000 2.459 181 V HA 0.531 4.652 4.120 0.001 0.000 0.295 181 V C -0.225 175.866 176.094 -0.005 0.000 1.029 181 V CA -0.315 61.974 62.300 -0.017 0.000 0.874 181 V CB 1.466 33.279 31.823 -0.016 0.000 0.985 181 V HN 0.684 nan 8.190 nan 0.000 0.438 182 I N 4.481 125.052 120.570 0.002 0.000 2.336 182 I HA 0.503 4.674 4.170 0.001 0.000 0.292 182 I C -0.687 175.436 176.117 0.010 0.000 0.991 182 I CA -0.633 60.671 61.300 0.006 0.000 1.227 182 I CB 1.874 39.881 38.000 0.012 0.000 1.366 182 I HN 0.291 nan 8.210 nan 0.000 0.466 183 V N 5.027 124.942 119.914 0.001 0.000 2.483 183 V HA 0.417 4.537 4.120 0.001 0.000 0.297 183 V C -1.005 175.083 176.094 -0.009 0.000 1.027 183 V CA -0.375 61.927 62.300 0.003 0.000 0.855 183 V CB 1.947 33.773 31.823 0.004 0.000 0.995 183 V HN 0.701 nan 8.190 nan 0.000 0.424 184 D N 4.491 124.888 120.400 -0.005 0.000 2.319 184 D HA 0.443 5.083 4.640 0.001 0.000 0.237 184 D C -0.890 175.407 176.300 -0.005 0.000 1.353 184 D CA -0.187 53.799 54.000 -0.023 0.000 0.992 184 D CB 0.806 41.575 40.800 -0.050 0.000 1.368 184 D HN 0.349 nan 8.370 nan 0.000 0.564 185 L N 1.899 123.121 121.223 -0.002 0.000 2.376 185 L HA 0.492 4.832 4.340 0.001 0.000 0.267 185 L C 1.776 178.649 176.870 0.005 0.000 1.035 185 L CA -0.943 53.904 54.840 0.011 0.000 0.800 185 L CB 1.020 43.087 42.059 0.013 0.000 1.290 185 L HN 0.322 nan 8.230 nan 0.000 0.462 186 E N 0.300 120.509 120.200 0.016 0.000 2.209 186 E HA -0.119 4.231 4.350 0.001 0.000 0.196 186 E C 0.128 176.739 176.600 0.018 0.000 0.993 186 E CA 1.189 57.600 56.400 0.018 0.000 0.819 186 E CB 0.102 29.818 29.700 0.027 0.000 0.745 186 E HN 0.593 nan 8.360 nan 0.000 0.477 187 S N -0.103 115.607 115.700 0.017 0.000 2.547 187 S HA 0.196 4.666 4.470 0.001 0.000 0.281 187 S C 0.060 174.668 174.600 0.014 0.000 1.118 187 S CA -0.963 57.248 58.200 0.019 0.000 0.947 187 S CB 2.061 65.276 63.200 0.026 0.000 1.053 187 S HN -0.199 nan 8.310 nan 0.000 0.482 188 D N 2.507 122.910 120.400 0.006 0.000 2.191 188 D HA -0.128 4.512 4.640 0.001 0.000 0.195 188 D C 1.791 178.100 176.300 0.015 0.000 1.003 188 D CA 1.797 55.797 54.000 0.000 0.000 0.867 188 D CB -0.338 40.458 40.800 -0.008 0.000 0.926 188 D HN 0.586 nan 8.370 nan 0.000 0.450 189 S N 0.743 116.457 115.700 0.023 0.000 2.351 189 S HA -0.185 4.285 4.470 0.001 0.000 0.220 189 S C 1.835 176.478 174.600 0.072 0.000 1.035 189 S CA 1.102 59.325 58.200 0.039 0.000 1.031 189 S CB -0.285 62.939 63.200 0.040 0.000 0.928 189 S HN 0.423 nan 8.310 nan 0.000 0.433 190 E N 0.473 120.712 120.200 0.065 0.000 2.160 190 E HA -0.124 4.226 4.350 0.001 0.000 0.195 190 E C 2.146 178.790 176.600 0.073 0.000 0.991 190 E CA 1.452 57.895 56.400 0.072 0.000 0.810 190 E CB -0.395 29.321 29.700 0.027 0.000 0.742 190 E HN 0.436 nan 8.360 nan 0.000 0.466 191 T N 1.724 116.305 114.554 0.045 0.000 2.737 191 T HA -0.113 4.238 4.350 0.001 0.000 0.265 191 T C 1.902 176.632 174.700 0.050 0.000 1.038 191 T CA 0.745 62.865 62.100 0.034 0.000 1.144 191 T CB -0.088 68.784 68.868 0.008 0.000 0.866 191 T HN 0.061 nan 8.240 nan 0.000 0.434 192 I N 1.292 121.888 120.570 0.044 0.000 2.185 192 I HA -0.222 3.948 4.170 0.001 0.000 0.246 192 I C 2.312 178.467 176.117 0.063 0.000 1.088 192 I CA 1.595 62.914 61.300 0.031 0.000 1.347 192 I CB -1.371 36.634 38.000 0.008 0.000 1.041 192 I HN 0.357 nan 8.210 nan 0.000 0.415 193 H N 0.717 119.783 119.070 -0.007 0.000 2.253 193 H HA -0.216 4.340 4.556 0.001 0.000 0.296 193 H C 2.587 177.913 175.328 -0.004 0.000 1.067 193 H CA 2.272 58.318 56.048 -0.004 0.000 1.245 193 H CB -0.634 29.127 29.762 -0.001 0.000 1.364 193 H HN 0.407 nan 8.280 nan 0.000 0.494 194 C N 0.929 120.339 119.300 0.183 0.000 2.382 194 C HA -0.209 4.251 4.460 0.001 0.000 0.274 194 C C 3.086 178.118 174.990 0.070 0.000 1.180 194 C CA 1.399 60.465 59.018 0.079 0.000 1.799 194 C CB -1.534 26.223 27.740 0.029 0.000 2.094 194 C HN 0.556 nan 8.230 nan 0.000 0.468 195 I N 0.233 120.838 120.570 0.059 0.000 2.076 195 I HA -0.232 3.938 4.170 0.001 0.000 0.237 195 I C 2.609 178.748 176.117 0.035 0.000 1.059 195 I CA 1.951 63.271 61.300 0.034 0.000 1.317 195 I CB -0.647 37.365 38.000 0.019 0.000 1.037 195 I HN 0.376 nan 8.210 nan 0.000 0.398 196 L N 0.577 121.822 121.223 0.037 0.000 2.034 196 L HA -0.257 4.083 4.340 0.001 0.000 0.217 196 L C 2.687 179.581 176.870 0.041 0.000 1.077 196 L CA 1.868 56.720 54.840 0.022 0.000 0.769 196 L CB -1.489 40.564 42.059 -0.011 0.000 0.890 196 L HN 0.420 nan 8.230 nan 0.000 0.435 197 G N 0.402 109.254 108.800 0.085 0.000 2.514 197 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 197 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 197 G C 1.516 176.439 174.900 0.037 0.000 1.198 197 G CA 1.154 46.299 45.100 0.075 0.000 0.780 197 G HN 0.313 nan 8.290 nan 0.000 0.565 198 I N 0.078 120.665 120.570 0.029 0.000 2.118 198 I HA -0.241 3.930 4.170 0.001 0.000 0.241 198 I C 3.078 179.202 176.117 0.012 0.000 1.070 198 I CA 1.261 62.569 61.300 0.014 0.000 1.327 198 I CB -0.324 37.682 38.000 0.010 0.000 1.034 198 I HN 0.052 nan 8.210 nan 0.000 0.405 199 R N 1.063 121.571 120.500 0.012 0.000 2.133 199 R HA -0.253 4.088 4.340 0.001 0.000 0.245 199 R C 2.119 178.424 176.300 0.007 0.000 1.137 199 R CA 1.529 57.633 56.100 0.007 0.000 0.947 199 R CB -0.952 29.351 30.300 0.005 0.000 0.865 199 R HN 0.389 nan 8.270 nan 0.000 0.437 200 K N 0.366 120.772 120.400 0.010 0.000 2.444 200 K HA -0.135 4.185 4.320 0.001 0.000 0.200 200 K C 1.641 178.245 176.600 0.007 0.000 1.045 200 K CA 1.056 57.349 56.287 0.009 0.000 0.934 200 K CB 0.062 32.571 32.500 0.016 0.000 0.756 200 K HN 0.209 nan 8.250 nan 0.000 0.477 201 I N -1.398 119.175 120.570 0.006 0.000 4.049 201 I HA 0.008 4.178 4.170 0.001 0.000 0.237 201 I C 0.499 176.617 176.117 0.002 0.000 1.076 201 I CA -0.343 60.959 61.300 0.003 0.000 1.610 201 I CB 0.141 38.142 38.000 0.001 0.000 1.544 201 I HN -0.045 nan 8.210 nan 0.000 0.458 202 D N 2.315 122.717 120.400 0.003 0.000 2.454 202 D HA 0.074 4.714 4.640 0.001 0.000 0.225 202 D C 0.167 176.469 176.300 0.004 0.000 1.081 202 D CA -0.155 53.847 54.000 0.004 0.000 0.864 202 D CB 1.073 41.877 40.800 0.006 0.000 1.040 202 D HN 0.414 nan 8.370 nan 0.000 0.517 203 E N 1.271 121.473 120.200 0.003 0.000 2.382 203 E HA 0.061 4.411 4.350 0.001 0.000 0.190 203 E C 0.277 176.879 176.600 0.003 0.000 1.125 203 E CA -0.027 56.375 56.400 0.003 0.000 0.929 203 E CB 0.281 29.982 29.700 0.002 0.000 1.053 203 E HN 0.017 nan 8.360 nan 0.000 0.475 204 S N -0.106 115.597 115.700 0.005 0.000 2.817 204 S HA 0.132 4.603 4.470 0.001 0.000 0.262 204 S C 0.169 174.774 174.600 0.008 0.000 1.051 204 S CA -0.465 57.738 58.200 0.006 0.000 1.185 204 S CB 1.014 64.218 63.200 0.006 0.000 1.152 204 S HN 0.111 nan 8.310 nan 0.000 0.653 205 V N 3.080 122.999 119.914 0.008 0.000 2.763 205 V HA 0.160 4.281 4.120 0.001 0.000 0.306 205 V C 0.745 176.844 176.094 0.007 0.000 1.059 205 V CA -0.038 62.268 62.300 0.009 0.000 1.138 205 V CB 0.347 32.174 31.823 0.007 0.000 0.940 205 V HN 0.349 nan 8.190 nan 0.000 0.489 206 R N 4.612 125.117 120.500 0.009 0.000 2.370 206 R HA 0.339 4.680 4.340 0.001 0.000 0.309 206 R C -0.739 175.563 176.300 0.004 0.000 1.059 206 R CA -0.062 56.043 56.100 0.007 0.000 0.981 206 R CB 0.097 30.402 30.300 0.010 0.000 0.972 206 R HN 0.678 nan 8.270 nan 0.000 0.437 207 I N 6.727 127.299 120.570 0.002 0.000 2.354 207 I HA 0.298 4.469 4.170 0.001 0.000 0.292 207 I C -0.211 175.905 176.117 -0.001 0.000 0.989 207 I CA -0.784 60.516 61.300 0.000 0.000 1.188 207 I CB 1.657 39.657 38.000 0.001 0.000 1.342 207 I HN 0.574 nan 8.210 nan 0.000 0.457 208 I N 6.044 126.612 120.570 -0.003 0.000 2.418 208 I HA 0.609 4.780 4.170 0.001 0.000 0.287 208 I C -0.161 175.950 176.117 -0.011 0.000 1.008 208 I CA -0.425 60.872 61.300 -0.006 0.000 1.104 208 I CB 1.821 39.818 38.000 -0.005 0.000 1.264 208 I HN 0.557 nan 8.210 nan 0.000 0.438 209 A N 5.160 127.971 122.820 -0.015 0.000 2.380 209 A HA 0.663 4.983 4.320 0.001 0.000 0.315 209 A C -0.780 176.781 177.584 -0.037 0.000 1.101 209 A CA -0.587 51.437 52.037 -0.023 0.000 0.771 209 A CB 1.764 20.753 19.000 -0.018 0.000 1.287 209 A HN 0.762 nan 8.150 nan 0.000 0.436 210 E N 1.132 121.299 120.200 -0.054 0.000 2.231 210 E HA 0.634 4.985 4.350 0.001 0.000 0.277 210 E C -0.427 176.116 176.600 -0.095 0.000 0.999 210 E CA -0.654 55.694 56.400 -0.087 0.000 0.827 210 E CB 1.435 31.067 29.700 -0.114 0.000 1.101 210 E HN 0.833 nan 8.360 nan 0.000 0.393 211 A N 4.085 126.837 122.820 -0.112 0.000 2.303 211 A HA 0.260 4.580 4.320 0.001 0.000 0.320 211 A C 0.372 177.854 177.584 -0.170 0.000 1.192 211 A CA -0.639 51.340 52.037 -0.097 0.000 0.821 211 A CB 1.130 20.099 19.000 -0.051 0.000 1.188 211 A HN 0.822 nan 8.150 nan 0.000 0.492 212 E N 1.422 121.534 120.200 -0.147 0.000 2.216 212 E HA -0.018 4.332 4.350 0.001 0.000 0.192 212 E C 0.125 176.696 176.600 -0.048 0.000 0.988 212 E CA 0.891 57.172 56.400 -0.198 0.000 0.834 212 E CB 0.217 29.874 29.700 -0.072 0.000 0.772 212 E HN 0.635 nan 8.360 nan 0.000 0.479 213 R N -0.142 120.366 120.500 0.012 0.000 2.621 213 R HA 0.164 4.505 4.340 0.001 0.000 0.292 213 R C 0.324 176.684 176.300 0.100 0.000 0.969 213 R CA -0.503 55.651 56.100 0.091 0.000 0.887 213 R CB 1.142 31.488 30.300 0.078 0.000 1.180 213 R HN -0.065 nan 8.270 nan 0.000 0.450 214 Y N 2.759 123.075 120.300 0.027 0.000 2.181 214 Y HA -0.250 4.300 4.550 0.001 0.000 0.284 214 Y C 1.064 176.969 175.900 0.009 0.000 1.179 214 Y CA 2.110 60.219 58.100 0.016 0.000 1.179 214 Y CB 0.193 38.670 38.460 0.028 0.000 0.973 214 Y HN 0.651 nan 8.280 nan 0.000 0.519 215 E N -0.560 119.568 120.200 -0.120 0.000 2.463 215 E HA -0.149 4.201 4.350 0.001 0.000 0.201 215 E C 0.841 177.340 176.600 -0.168 0.000 1.045 215 E CA 0.809 57.087 56.400 -0.202 0.000 0.872 215 E CB -0.153 29.509 29.700 -0.064 0.000 0.797 215 E HN 0.535 nan 8.360 nan 0.000 0.538 216 N N 0.102 118.727 118.700 -0.125 0.000 2.171 216 N HA 0.155 4.896 4.740 0.001 0.000 0.212 216 N C 1.349 176.805 175.510 -0.091 0.000 1.184 216 N CA 0.012 53.008 53.050 -0.089 0.000 0.888 216 N CB 0.498 38.957 38.487 -0.047 0.000 1.038 216 N HN 0.174 nan 8.380 nan 0.000 0.517 217 I N 1.106 121.601 120.570 -0.124 0.000 2.248 217 I HA -0.262 3.908 4.170 0.001 0.000 0.248 217 I C 2.325 178.398 176.117 -0.073 0.000 1.107 217 I CA 1.421 62.672 61.300 -0.081 0.000 1.373 217 I CB -0.013 37.947 38.000 -0.067 0.000 1.055 217 I HN 0.190 nan 8.210 nan 0.000 0.418 218 E N 0.616 120.755 120.200 -0.100 0.000 2.046 218 E HA -0.236 4.115 4.350 0.001 0.000 0.190 218 E C 2.226 178.793 176.600 -0.054 0.000 0.982 218 E CA 0.966 57.323 56.400 -0.072 0.000 0.800 218 E CB 0.126 29.776 29.700 -0.083 0.000 0.756 218 E HN 0.432 nan 8.360 nan 0.000 0.449 219 Q N 0.497 120.262 119.800 -0.058 0.000 2.135 219 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 219 Q C 2.161 178.140 176.000 -0.034 0.000 0.981 219 Q CA 1.020 56.797 55.803 -0.043 0.000 0.856 219 Q CB -0.122 28.591 28.738 -0.043 0.000 0.902 219 Q HN 0.292 nan 8.270 nan 0.000 0.425 220 L N -0.088 121.114 121.223 -0.036 0.000 2.131 220 L HA -0.207 4.134 4.340 0.001 0.000 0.210 220 L C 2.360 179.218 176.870 -0.021 0.000 1.092 220 L CA 1.211 56.035 54.840 -0.026 0.000 0.759 220 L CB -0.072 41.970 42.059 -0.028 0.000 0.903 220 L HN 0.203 nan 8.230 nan 0.000 0.435 221 R N -0.892 119.594 120.500 -0.024 0.000 2.055 221 R HA -0.049 4.291 4.340 0.001 0.000 0.226 221 R C 2.287 178.577 176.300 -0.017 0.000 1.135 221 R CA 1.196 57.285 56.100 -0.018 0.000 0.959 221 R CB -0.296 29.994 30.300 -0.018 0.000 0.854 221 R HN 0.317 nan 8.270 nan 0.000 0.431 222 M N 0.558 120.145 119.600 -0.021 0.000 2.089 222 M HA -0.214 4.267 4.480 0.001 0.000 0.257 222 M C 2.522 178.812 176.300 -0.018 0.000 1.071 222 M CA 2.088 57.376 55.300 -0.020 0.000 1.096 222 M CB -0.663 31.922 32.600 -0.025 0.000 1.330 222 M HN 0.194 nan 8.290 nan 0.000 0.403 223 A N -0.368 122.441 122.820 -0.019 0.000 2.076 223 A HA 0.039 4.360 4.320 0.001 0.000 0.220 223 A C 1.899 179.477 177.584 -0.010 0.000 1.160 223 A CA 1.888 53.915 52.037 -0.017 0.000 0.653 223 A CB -0.819 18.172 19.000 -0.015 0.000 0.801 223 A HN 0.795 nan 8.150 nan 0.000 0.455 224 G N -3.433 105.362 108.800 -0.009 0.000 2.234 224 G HA2 0.289 4.249 3.960 0.001 0.000 0.153 224 G HA3 0.289 4.249 3.960 0.001 0.000 0.153 224 G C 0.249 175.147 174.900 -0.003 0.000 1.013 224 G CA 0.072 45.169 45.100 -0.005 0.000 0.712 224 G HN 1.417 nan 8.290 nan 0.000 0.491 225 A N 0.374 123.191 122.820 -0.005 0.000 2.425 225 A HA 0.567 4.888 4.320 0.001 0.000 0.249 225 A C 1.070 178.651 177.584 -0.004 0.000 1.084 225 A CA 0.798 52.832 52.037 -0.005 0.000 0.781 225 A CB 0.377 19.372 19.000 -0.008 0.000 1.019 225 A HN 0.158 nan 8.150 nan 0.000 0.490 226 D N -0.025 120.374 120.400 -0.002 0.000 2.262 226 D HA 0.040 4.681 4.640 0.001 0.000 0.212 226 D C 0.452 176.751 176.300 -0.000 0.000 0.964 226 D CA 1.127 55.127 54.000 -0.000 0.000 0.875 226 D CB 0.338 41.139 40.800 0.002 0.000 0.996 226 D HN 0.632 nan 8.370 nan 0.000 0.497 227 Q N 0.669 120.468 119.800 -0.002 0.000 2.337 227 Q HA 0.433 4.774 4.340 0.001 0.000 0.270 227 Q C -1.598 174.398 176.000 -0.006 0.000 1.043 227 Q CA -0.498 55.304 55.803 -0.002 0.000 0.794 227 Q CB 2.517 31.255 28.738 -0.001 0.000 1.281 227 Q HN -0.248 nan 8.270 nan 0.000 0.446 228 V N 5.262 125.173 119.914 -0.005 0.000 2.540 228 V HA 0.589 4.710 4.120 0.001 0.000 0.302 228 V C -0.436 175.652 176.094 -0.010 0.000 1.035 228 V CA -0.614 61.680 62.300 -0.010 0.000 0.873 228 V CB 1.731 33.550 31.823 -0.008 0.000 0.992 228 V HN 0.777 nan 8.190 nan 0.000 0.428 229 I N 2.934 123.489 120.570 -0.026 0.000 2.436 229 I HA 0.422 4.592 4.170 0.001 0.000 0.289 229 I C -0.106 175.978 176.117 -0.056 0.000 1.010 229 I CA -0.188 61.093 61.300 -0.031 0.000 1.098 229 I CB 2.287 40.264 38.000 -0.038 0.000 1.266 229 I HN 0.545 nan 8.210 nan 0.000 0.434 230 S N 7.708 123.385 115.700 -0.039 0.000 2.252 230 S HA 0.217 4.688 4.470 0.001 0.000 0.180 230 S C -1.528 173.032 174.600 -0.067 0.000 1.534 230 S CA -1.131 57.028 58.200 -0.067 0.000 1.141 230 S CB 0.408 63.621 63.200 0.022 0.000 1.122 230 S HN 0.527 nan 8.310 nan 0.000 0.475 231 P HA -0.237 nan 4.420 nan 0.000 0.219 231 P C 1.030 178.452 177.300 0.203 0.000 1.153 231 P CA 1.645 64.734 63.100 -0.019 0.000 0.865 231 P CB -0.118 31.527 31.700 -0.092 0.000 0.788 232 F N -0.746 119.202 119.950 -0.003 0.000 2.206 232 F HA -0.100 4.427 4.527 0.001 0.000 0.298 232 F C 2.541 178.331 175.800 -0.016 0.000 1.090 232 F CA 0.121 58.117 58.000 -0.007 0.000 1.323 232 F CB -0.636 38.366 39.000 0.003 0.000 1.028 232 F HN -0.258 nan 8.300 nan 0.000 0.492 233 V N 0.856 120.866 119.914 0.161 0.000 2.358 233 V HA -0.290 3.831 4.120 0.001 0.000 0.246 233 V C 2.184 178.296 176.094 0.030 0.000 1.047 233 V CA 1.474 63.802 62.300 0.047 0.000 1.035 233 V CB -0.487 31.331 31.823 -0.008 0.000 0.658 233 V HN 0.285 nan 8.190 nan 0.000 0.452 234 I N 0.046 120.644 120.570 0.047 0.000 2.113 234 I HA -0.273 3.898 4.170 0.001 0.000 0.238 234 I C 2.788 178.928 176.117 0.039 0.000 1.070 234 I CA 1.971 63.291 61.300 0.034 0.000 1.332 234 I CB -0.651 37.369 38.000 0.033 0.000 1.044 234 I HN 0.356 nan 8.210 nan 0.000 0.402 235 S N 0.849 116.590 115.700 0.069 0.000 2.372 235 S HA -0.208 4.262 4.470 0.001 0.000 0.227 235 S C 2.088 176.697 174.600 0.015 0.000 1.044 235 S CA 1.983 60.212 58.200 0.047 0.000 1.050 235 S CB -0.889 62.354 63.200 0.071 0.000 0.901 235 S HN 0.583 nan 8.310 nan 0.000 0.447 236 G N 1.383 110.193 108.800 0.017 0.000 2.511 236 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 236 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 236 G C 1.538 176.428 174.900 -0.017 0.000 1.218 236 G CA 0.902 45.995 45.100 -0.011 0.000 0.788 236 G HN 0.579 nan 8.290 nan 0.000 0.560 237 R N -0.107 120.383 120.500 -0.017 0.000 2.094 237 R HA -0.015 4.326 4.340 0.001 0.000 0.239 237 R C 2.721 179.016 176.300 -0.009 0.000 1.137 237 R CA 1.332 57.421 56.100 -0.020 0.000 0.943 237 R CB -0.713 29.573 30.300 -0.024 0.000 0.850 237 R HN 0.311 nan 8.270 nan 0.000 0.433 238 L N 0.298 121.522 121.223 0.001 0.000 2.051 238 L HA -0.288 4.052 4.340 0.001 0.000 0.214 238 L C 2.605 179.471 176.870 -0.007 0.000 1.076 238 L CA 1.506 56.349 54.840 0.005 0.000 0.758 238 L CB -0.399 41.667 42.059 0.011 0.000 0.890 238 L HN 0.324 nan 8.230 nan 0.000 0.433 239 M N -0.476 119.115 119.600 -0.014 0.000 2.126 239 M HA -0.236 4.244 4.480 0.001 0.000 0.259 239 M C 2.660 178.946 176.300 -0.022 0.000 1.073 239 M CA 2.408 57.694 55.300 -0.023 0.000 1.103 239 M CB -0.576 32.007 32.600 -0.029 0.000 1.284 239 M HN 0.393 nan 8.290 nan 0.000 0.420 240 S N 0.292 115.980 115.700 -0.021 0.000 2.423 240 S HA -0.206 4.264 4.470 0.001 0.000 0.238 240 S C 1.788 176.379 174.600 -0.015 0.000 1.028 240 S CA 1.489 59.677 58.200 -0.020 0.000 1.000 240 S CB -0.662 62.526 63.200 -0.021 0.000 0.797 240 S HN 0.464 nan 8.310 nan 0.000 0.487 241 R N 1.040 121.534 120.500 -0.011 0.000 2.297 241 R HA 0.164 4.504 4.340 0.001 0.000 0.197 241 R C 1.433 177.728 176.300 -0.008 0.000 0.943 241 R CA 0.850 56.948 56.100 -0.004 0.000 1.038 241 R CB 0.001 30.304 30.300 0.006 0.000 0.957 241 R HN 0.683 nan 8.270 nan 0.000 0.484 242 S N -0.751 114.937 115.700 -0.021 0.000 2.575 242 S HA 0.205 4.676 4.470 0.001 0.000 0.237 242 S C 1.406 175.981 174.600 -0.042 0.000 0.975 242 S CA -0.378 57.798 58.200 -0.041 0.000 0.960 242 S CB -0.014 63.156 63.200 -0.052 0.000 0.822 242 S HN 0.127 nan 8.310 nan 0.000 0.472 243 I N 2.804 123.357 120.570 -0.028 0.000 2.286 243 I HA -0.176 3.994 4.170 0.001 0.000 0.245 243 I C 2.180 178.283 176.117 -0.023 0.000 1.104 243 I CA 1.648 62.933 61.300 -0.025 0.000 1.397 243 I CB -0.453 37.536 38.000 -0.018 0.000 1.072 243 I HN 0.471 nan 8.210 nan 0.000 0.417 244 D N 0.466 120.857 120.400 -0.015 0.000 1.966 244 D HA -0.082 4.559 4.640 0.001 0.000 0.256 244 D C 0.305 176.596 176.300 -0.015 0.000 0.991 244 D CA 0.680 54.679 54.000 -0.002 0.000 0.928 244 D CB -0.190 40.620 40.800 0.017 0.000 1.166 244 D HN 0.022 nan 8.370 nan 0.000 0.469 245 D N -1.195 119.200 120.400 -0.008 0.000 2.350 245 D HA 0.378 5.019 4.640 0.001 0.000 0.245 245 D C 0.135 176.314 176.300 -0.201 0.000 1.036 245 D CA -0.526 53.421 54.000 -0.088 0.000 0.848 245 D CB 1.874 42.778 40.800 0.172 0.000 1.307 245 D HN 0.457 nan 8.370 nan 0.000 0.469 246 G N 1.063 109.609 108.800 -0.423 0.000 3.496 246 G HA2 0.013 3.974 3.960 0.001 0.000 0.273 246 G HA3 0.013 3.974 3.960 0.001 0.000 0.273 246 G C 0.505 175.211 174.900 -0.324 0.000 1.279 246 G CA -0.016 44.900 45.100 -0.307 0.000 1.041 246 G HN 0.417 nan 8.290 nan 0.000 0.539 247 Y N 1.187 121.503 120.300 0.027 0.000 2.184 247 Y HA -0.122 4.429 4.550 0.001 0.000 0.290 247 Y C 2.848 178.792 175.900 0.073 0.000 1.129 247 Y CA 1.191 59.317 58.100 0.044 0.000 1.144 247 Y CB 0.051 38.524 38.460 0.022 0.000 0.995 247 Y HN 0.349 nan 8.280 nan 0.000 0.513 248 E N 0.917 121.228 120.200 0.185 0.000 2.097 248 E HA -0.264 4.087 4.350 0.001 0.000 0.196 248 E C 2.134 178.824 176.600 0.150 0.000 1.000 248 E CA 1.634 58.118 56.400 0.141 0.000 0.804 248 E CB -0.742 29.008 29.700 0.082 0.000 0.740 248 E HN 0.465 nan 8.360 nan 0.000 0.454 249 A N 0.606 123.476 122.820 0.083 0.000 2.072 249 A HA 0.156 4.477 4.320 0.001 0.000 0.216 249 A C 2.250 179.870 177.584 0.060 0.000 1.156 249 A CA 0.673 52.744 52.037 0.057 0.000 0.701 249 A CB -0.343 18.662 19.000 0.008 0.000 0.816 249 A HN 0.182 nan 8.150 nan 0.000 0.458 250 M N -1.879 117.767 119.600 0.076 0.000 2.254 250 M HA 0.001 4.481 4.480 0.001 0.000 0.265 250 M C 1.877 178.252 176.300 0.125 0.000 1.066 250 M CA 1.216 56.561 55.300 0.075 0.000 1.123 250 M CB -0.206 32.444 32.600 0.084 0.000 1.388 250 M HN 0.577 nan 8.290 nan 0.000 0.425 251 F N 0.424 120.399 119.950 0.041 0.000 2.014 251 F HA -0.201 4.327 4.527 0.001 0.000 0.295 251 F C 2.020 177.832 175.800 0.019 0.000 1.145 251 F CA 1.732 59.753 58.000 0.036 0.000 1.178 251 F CB -0.845 38.178 39.000 0.038 0.000 0.972 251 F HN -0.199 nan 8.300 nan 0.000 0.476 252 V N 0.670 120.533 119.914 -0.084 0.000 2.250 252 V HA -0.413 3.707 4.120 0.001 0.000 0.250 252 V C 2.453 178.433 176.094 -0.190 0.000 1.060 252 V CA 2.575 64.761 62.300 -0.190 0.000 1.030 252 V CB -0.959 30.859 31.823 -0.009 0.000 0.643 252 V HN 0.480 nan 8.190 nan 0.000 0.445 253 Q N -0.984 118.756 119.800 -0.100 0.000 2.079 253 Q HA -0.215 4.125 4.340 0.001 0.000 0.200 253 Q C 2.070 178.011 176.000 -0.099 0.000 0.974 253 Q CA 1.814 57.569 55.803 -0.081 0.000 0.840 253 Q CB -0.164 28.550 28.738 -0.041 0.000 0.898 253 Q HN 0.655 nan 8.270 nan 0.000 0.430 254 D N -0.480 119.856 120.400 -0.106 0.000 2.117 254 D HA -0.116 4.525 4.640 0.001 0.000 0.198 254 D C 1.834 178.048 176.300 -0.144 0.000 0.982 254 D CA 0.775 54.721 54.000 -0.091 0.000 0.828 254 D CB 0.070 40.846 40.800 -0.040 0.000 0.967 254 D HN 0.005 nan 8.370 nan 0.000 0.464 255 V N 0.672 120.414 119.914 -0.286 0.000 2.407 255 V HA -0.190 3.930 4.120 0.001 0.000 0.248 255 V C 2.242 178.221 176.094 -0.191 0.000 1.055 255 V CA 1.169 63.280 62.300 -0.314 0.000 1.049 255 V CB -0.448 30.994 31.823 -0.636 0.000 0.662 255 V HN 0.277 nan 8.190 nan 0.000 0.455 256 L N -0.074 121.045 121.223 -0.172 0.000 2.554 256 L HA 0.236 4.576 4.340 0.001 0.000 0.226 256 L C 1.155 177.982 176.870 -0.072 0.000 1.137 256 L CA 0.129 54.906 54.840 -0.106 0.000 0.863 256 L CB -0.401 41.602 42.059 -0.094 0.000 0.985 256 L HN 0.303 nan 8.230 nan 0.000 0.451 257 A N 0.357 123.134 122.820 -0.071 0.000 2.301 257 A HA 0.265 4.585 4.320 0.001 0.000 0.298 257 A C 0.391 177.954 177.584 -0.035 0.000 1.185 257 A CA -0.495 51.514 52.037 -0.046 0.000 0.830 257 A CB 0.126 19.101 19.000 -0.041 0.000 1.112 257 A HN 0.324 nan 8.150 nan 0.000 0.508 258 E N 2.260 122.446 120.200 -0.024 0.000 3.057 258 E HA 0.068 4.419 4.350 0.001 0.000 0.314 258 E C -0.330 176.264 176.600 -0.011 0.000 1.433 258 E CA 0.446 56.837 56.400 -0.015 0.000 1.546 258 E CB -0.336 29.359 29.700 -0.009 0.000 1.224 258 E HN 0.680 nan 8.360 nan 0.000 0.483 259 E N -0.308 119.885 120.200 -0.012 0.000 2.433 259 E HA 0.217 4.568 4.350 0.001 0.000 0.273 259 E C 0.030 176.629 176.600 -0.002 0.000 0.950 259 E CA -0.466 55.930 56.400 -0.006 0.000 0.796 259 E CB 1.784 31.481 29.700 -0.006 0.000 1.330 259 E HN 0.180 nan 8.360 nan 0.000 0.455 260 S N -0.685 115.018 115.700 0.005 0.000 3.261 260 S HA -0.296 4.175 4.470 0.001 0.000 0.287 260 S C 0.835 175.444 174.600 0.015 0.000 1.281 260 S CA 1.817 60.024 58.200 0.012 0.000 1.053 260 S CB -2.165 61.045 63.200 0.017 0.000 1.251 260 S HN 0.866 nan 8.310 nan 0.000 0.659 261 T N 0.233 114.794 114.554 0.011 0.000 12.940 261 T HA -0.292 4.058 4.350 0.001 0.000 0.419 261 T C 0.331 175.040 174.700 0.015 0.000 1.444 261 T CA 1.755 63.863 62.100 0.013 0.000 2.373 261 T CB -1.346 67.532 68.868 0.016 0.000 2.821 261 T HN 0.985 nan 8.240 nan 0.000 0.696 262 R N 3.101 123.614 120.500 0.022 0.000 2.478 262 R HA 0.144 4.484 4.340 0.001 0.000 0.281 262 R C 0.392 176.702 176.300 0.017 0.000 0.939 262 R CA 1.106 57.223 56.100 0.029 0.000 1.120 262 R CB -0.371 29.954 30.300 0.042 0.000 0.885 262 R HN 0.620 nan 8.270 nan 0.000 0.415 263 R N 2.199 122.711 120.500 0.020 0.000 2.574 263 R HA 0.298 4.639 4.340 0.001 0.000 0.288 263 R C -0.138 176.171 176.300 0.017 0.000 1.004 263 R CA -0.731 55.375 56.100 0.010 0.000 0.895 263 R CB 2.265 32.571 30.300 0.010 0.000 1.191 263 R HN 0.473 nan 8.270 nan 0.000 0.444 264 M N 3.974 123.576 119.600 0.003 0.000 2.184 264 M HA 0.262 4.742 4.480 0.001 0.000 0.351 264 M C -1.260 175.050 176.300 0.017 0.000 1.395 264 M CA 0.006 55.315 55.300 0.014 0.000 1.117 264 M CB 0.607 33.203 32.600 -0.008 0.000 1.708 264 M HN 0.342 nan 8.290 nan 0.000 0.468 265 V N 5.149 125.082 119.914 0.031 0.000 2.876 265 V HA 0.409 4.530 4.120 0.001 0.000 0.312 265 V C -0.902 175.217 176.094 0.042 0.000 1.085 265 V CA -0.796 61.524 62.300 0.033 0.000 0.945 265 V CB 2.488 34.332 31.823 0.035 0.000 1.017 265 V HN 0.847 nan 8.190 nan 0.000 0.428 266 E N 2.820 123.044 120.200 0.040 0.000 2.114 266 E HA 0.647 4.997 4.350 0.001 0.000 0.266 266 E C -1.465 175.168 176.600 0.055 0.000 0.896 266 E CA -0.588 55.841 56.400 0.048 0.000 0.750 266 E CB 1.960 31.684 29.700 0.039 0.000 1.121 266 E HN 0.286 nan 8.360 nan 0.000 0.413 267 V N 4.961 124.917 119.914 0.071 0.000 2.435 267 V HA 0.401 4.522 4.120 0.001 0.000 0.290 267 V C -1.922 174.226 176.094 0.090 0.000 1.030 267 V CA -1.906 60.439 62.300 0.075 0.000 0.881 267 V CB 1.527 33.398 31.823 0.080 0.000 0.983 267 V HN 0.721 nan 8.190 nan 0.000 0.445 268 P HA 0.424 nan 4.420 nan 0.000 0.286 268 P C -0.776 176.576 177.300 0.087 0.000 1.261 268 P CA -0.461 62.688 63.100 0.082 0.000 0.821 268 P CB 1.586 33.322 31.700 0.060 0.000 1.013 269 I N 4.499 125.131 120.570 0.103 0.000 2.291 269 I HA 0.193 4.363 4.170 0.001 0.000 0.292 269 I C -1.563 174.589 176.117 0.059 0.000 1.064 269 I CA -2.490 58.866 61.300 0.093 0.000 1.269 269 I CB 0.896 38.984 38.000 0.147 0.000 1.418 269 I HN 0.189 nan 8.210 nan 0.000 0.485 270 P HA -0.113 nan 4.420 nan 0.000 0.269 270 P C 0.523 177.836 177.300 0.021 0.000 1.205 270 P CA 0.158 63.272 63.100 0.024 0.000 0.780 270 P CB 1.068 32.775 31.700 0.013 0.000 0.858 271 E N 2.084 122.295 120.200 0.017 0.000 2.049 271 E HA -0.132 4.219 4.350 0.001 0.000 0.198 271 E C 1.144 177.748 176.600 0.006 0.000 1.007 271 E CA 1.930 58.339 56.400 0.014 0.000 0.809 271 E CB -1.016 28.690 29.700 0.011 0.000 0.749 271 E HN 0.662 nan 8.360 nan 0.000 0.450 272 G N 0.382 109.181 108.800 -0.001 0.000 2.741 272 G HA2 0.383 4.343 3.960 0.001 0.000 0.336 272 G HA3 0.383 4.343 3.960 0.001 0.000 0.336 272 G C -0.971 173.916 174.900 -0.021 0.000 1.022 272 G CA 0.005 45.098 45.100 -0.010 0.000 1.193 272 G HN 0.165 nan 8.290 nan 0.000 0.455 273 S N 1.639 117.323 115.700 -0.026 0.000 2.472 273 S HA 0.329 4.799 4.470 0.001 0.000 0.303 273 S C 1.155 175.707 174.600 -0.081 0.000 1.099 273 S CA -0.893 57.276 58.200 -0.052 0.000 1.077 273 S CB 0.889 64.065 63.200 -0.040 0.000 1.031 273 S HN 0.609 nan 8.310 nan 0.000 0.487 274 K N 4.181 124.506 120.400 -0.125 0.000 2.668 274 K HA 0.155 4.475 4.320 0.001 0.000 0.204 274 K C 0.693 177.176 176.600 -0.195 0.000 1.016 274 K CA 0.555 56.751 56.287 -0.152 0.000 1.131 274 K CB -0.285 32.104 32.500 -0.185 0.000 0.891 274 K HN 0.557 nan 8.250 nan 0.000 0.499 275 L N 0.102 121.223 121.223 -0.169 0.000 2.758 275 L HA 0.092 4.433 4.340 0.001 0.000 0.234 275 L C 0.541 177.373 176.870 -0.063 0.000 1.049 275 L CA -0.316 54.417 54.840 -0.180 0.000 0.908 275 L CB 0.385 42.265 42.059 -0.299 0.000 1.362 275 L HN 0.271 nan 8.230 nan 0.000 0.499 276 E N 1.074 121.260 120.200 -0.023 0.000 3.102 276 E HA -0.027 4.324 4.350 0.001 0.000 0.235 276 E C 1.034 177.644 176.600 0.016 0.000 0.995 276 E CA 1.107 57.522 56.400 0.025 0.000 0.950 276 E CB -0.115 29.592 29.700 0.011 0.000 0.905 276 E HN 0.437 nan 8.360 nan 0.000 0.553 277 G N 2.541 111.365 108.800 0.038 0.000 2.238 277 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 277 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 277 G C 0.217 175.138 174.900 0.034 0.000 0.996 277 G CA -0.099 45.011 45.100 0.016 0.000 0.632 277 G HN 0.573 nan 8.290 nan 0.000 0.503 278 V N 1.600 121.547 119.914 0.055 0.000 2.811 278 V HA 0.572 4.693 4.120 0.001 0.000 0.302 278 V C 1.210 177.407 176.094 0.172 0.000 1.063 278 V CA 0.559 62.900 62.300 0.067 0.000 1.088 278 V CB 1.630 33.454 31.823 0.003 0.000 0.982 278 V HN 0.614 nan 8.190 nan 0.000 0.485 279 S N 2.371 118.162 115.700 0.151 0.000 2.562 279 S HA 0.238 4.708 4.470 0.001 0.000 0.275 279 S C 1.021 175.802 174.600 0.301 0.000 1.281 279 S CA -0.658 57.664 58.200 0.204 0.000 1.045 279 S CB 1.483 64.759 63.200 0.126 0.000 0.962 279 S HN 0.446 nan 8.310 nan 0.000 0.503 280 V N 6.024 126.197 119.914 0.432 0.000 2.282 280 V HA -0.201 3.919 4.120 0.001 0.000 0.249 280 V C 2.348 178.600 176.094 0.263 0.000 1.057 280 V CA 2.283 64.881 62.300 0.498 0.000 1.032 280 V CB -0.930 31.125 31.823 0.386 0.000 0.645 280 V HN 0.896 nan 8.190 nan 0.000 0.447 281 L N -0.238 121.098 121.223 0.188 0.000 2.079 281 L HA -0.224 4.116 4.340 0.001 0.000 0.210 281 L C 2.353 179.289 176.870 0.110 0.000 1.081 281 L CA 1.936 56.851 54.840 0.125 0.000 0.752 281 L CB -0.455 41.662 42.059 0.096 0.000 0.896 281 L HN 0.418 nan 8.230 nan 0.000 0.433 282 D N -0.153 120.317 120.400 0.116 0.000 2.183 282 D HA -0.096 4.545 4.640 0.001 0.000 0.203 282 D C 2.036 178.395 176.300 0.099 0.000 0.969 282 D CA 1.278 55.333 54.000 0.091 0.000 0.842 282 D CB 0.164 41.011 40.800 0.078 0.000 0.957 282 D HN 0.457 nan 8.370 nan 0.000 0.484 283 A N 0.640 123.532 122.820 0.120 0.000 2.167 283 A HA -0.083 4.238 4.320 0.001 0.000 0.214 283 A C 0.461 178.123 177.584 0.131 0.000 1.151 283 A CA 0.275 52.404 52.037 0.152 0.000 0.735 283 A CB -0.026 19.024 19.000 0.083 0.000 0.802 283 A HN -0.039 nan 8.150 nan 0.000 0.467 284 D N -0.601 119.854 120.400 0.092 0.000 2.730 284 D HA -0.206 4.435 4.640 0.001 0.000 0.227 284 D C 0.882 177.174 176.300 -0.014 0.000 1.196 284 D CA 0.757 54.787 54.000 0.050 0.000 0.620 284 D CB -1.360 39.454 40.800 0.023 0.000 1.012 284 D HN 0.632 nan 8.370 nan 0.000 0.411 285 I N -0.942 119.630 120.570 0.004 0.000 2.300 285 I HA -0.385 3.785 4.170 0.001 0.000 0.252 285 I C 2.251 178.345 176.117 -0.038 0.000 1.119 285 I CA 1.365 62.615 61.300 -0.083 0.000 1.384 285 I CB -0.332 37.688 38.000 0.033 0.000 1.062 285 I HN 0.313 nan 8.210 nan 0.000 0.426 286 H N 1.498 120.529 119.070 -0.064 0.000 2.261 286 H HA -0.161 4.395 4.556 0.001 0.000 0.301 286 H C 1.904 177.185 175.328 -0.078 0.000 1.067 286 H CA 1.863 57.879 56.048 -0.052 0.000 1.297 286 H CB -0.355 29.395 29.762 -0.021 0.000 1.377 286 H HN 0.207 nan 8.280 nan 0.000 0.492 287 D N -0.246 120.072 120.400 -0.137 0.000 2.133 287 D HA -0.147 4.494 4.640 0.001 0.000 0.195 287 D C 2.409 178.591 176.300 -0.197 0.000 0.997 287 D CA 1.672 55.549 54.000 -0.205 0.000 0.840 287 D CB -0.166 40.569 40.800 -0.108 0.000 0.947 287 D HN 0.270 nan 8.370 nan 0.000 0.452 288 V N 0.508 120.288 119.914 -0.224 0.000 2.283 288 V HA -0.159 3.962 4.120 0.001 0.000 0.243 288 V C 2.486 178.403 176.094 -0.294 0.000 1.039 288 V CA 1.825 63.931 62.300 -0.323 0.000 1.016 288 V CB -0.630 30.785 31.823 -0.680 0.000 0.650 288 V HN 0.163 nan 8.190 nan 0.000 0.449 289 T N -1.398 112.992 114.554 -0.272 0.000 3.033 289 T HA 0.316 4.667 4.350 0.001 0.000 0.248 289 T C 1.481 176.140 174.700 -0.069 0.000 1.040 289 T CA 1.237 63.242 62.100 -0.158 0.000 1.133 289 T CB 0.501 69.293 68.868 -0.127 0.000 0.895 289 T HN 0.775 nan 8.240 nan 0.000 0.465 290 G N 0.910 109.691 108.800 -0.031 0.000 2.176 290 G HA2 -0.221 3.740 3.960 0.001 0.000 0.232 290 G HA3 -0.221 3.740 3.960 0.001 0.000 0.232 290 G C 0.227 175.234 174.900 0.179 0.000 0.986 290 G CA -0.030 45.086 45.100 0.026 0.000 0.643 290 G HN 0.506 nan 8.290 nan 0.000 0.522 291 V N 2.910 122.906 119.914 0.138 0.000 2.389 291 V HA 0.384 4.504 4.120 0.001 0.000 0.264 291 V C 1.140 177.294 176.094 0.100 0.000 1.049 291 V CA -0.439 61.924 62.300 0.105 0.000 0.932 291 V CB 0.932 32.795 31.823 0.067 0.000 1.011 291 V HN 0.333 nan 8.190 nan 0.000 0.475 292 I N 6.631 127.216 120.570 0.026 0.000 2.618 292 I HA 0.160 4.330 4.170 0.001 0.000 0.284 292 I C 0.435 176.533 176.117 -0.031 0.000 1.146 292 I CA 0.221 61.449 61.300 -0.121 0.000 1.425 292 I CB 0.505 38.417 38.000 -0.146 0.000 1.383 292 I HN 0.568 nan 8.210 nan 0.000 0.562 293 I N 5.790 126.341 120.570 -0.030 0.000 2.306 293 I HA 0.299 4.470 4.170 0.001 0.000 0.288 293 I C 0.987 177.096 176.117 -0.013 0.000 1.036 293 I CA -0.498 60.815 61.300 0.021 0.000 1.221 293 I CB 0.805 38.854 38.000 0.082 0.000 1.385 293 I HN 0.619 nan 8.210 nan 0.000 0.472 294 I N 2.627 123.196 120.570 -0.002 0.000 3.684 294 I HA 0.630 4.801 4.170 0.001 0.000 0.304 294 I C 0.688 176.786 176.117 -0.031 0.000 1.278 294 I CA -0.071 61.220 61.300 -0.015 0.000 1.272 294 I CB -0.244 37.772 38.000 0.026 0.000 1.029 294 I HN 0.779 nan 8.210 nan 0.000 0.458 295 G N 0.337 109.114 108.800 -0.038 0.000 2.358 295 G HA2 0.420 4.381 3.960 0.001 0.000 0.301 295 G HA3 0.420 4.381 3.960 0.001 0.000 0.301 295 G C -1.615 173.229 174.900 -0.093 0.000 1.539 295 G CA -0.545 44.504 45.100 -0.086 0.000 0.893 295 G HN -0.068 nan 8.290 nan 0.000 0.636 296 V N -0.195 119.606 119.914 -0.189 0.000 2.628 296 V HA 0.924 5.044 4.120 0.001 0.000 0.306 296 V C 0.731 176.752 176.094 -0.122 0.000 1.045 296 V CA -0.005 62.189 62.300 -0.176 0.000 0.905 296 V CB 1.945 33.537 31.823 -0.385 0.000 0.997 296 V HN 1.492 nan 8.190 nan 0.000 0.436 297 G N 2.557 111.336 108.800 -0.035 0.000 2.530 297 G HA2 0.631 4.591 3.960 0.001 0.000 0.316 297 G HA3 0.631 4.591 3.960 0.001 0.000 0.316 297 G C -0.676 174.239 174.900 0.026 0.000 1.298 297 G CA -0.708 44.388 45.100 -0.008 0.000 0.948 297 G HN 0.415 nan 8.290 nan 0.000 0.486 298 R N 1.977 122.494 120.500 0.027 0.000 2.575 298 R HA 0.341 4.682 4.340 0.001 0.000 0.281 298 R C 0.803 177.119 176.300 0.027 0.000 1.272 298 R CA -0.406 55.718 56.100 0.039 0.000 1.417 298 R CB 0.780 31.110 30.300 0.049 0.000 1.121 298 R HN 1.004 nan 8.270 nan 0.000 0.583 299 G N 2.911 111.727 108.800 0.026 0.000 2.776 299 G HA2 -0.274 3.686 3.960 0.001 0.000 0.343 299 G HA3 -0.274 3.686 3.960 0.001 0.000 0.343 299 G C 0.203 175.113 174.900 0.016 0.000 0.103 299 G CA 0.613 45.725 45.100 0.021 0.000 1.240 299 G HN 0.779 nan 8.290 nan 0.000 0.553 300 D N 0.217 120.625 120.400 0.013 0.000 2.946 300 D HA -0.166 4.475 4.640 0.001 0.000 0.202 300 D C 0.493 176.798 176.300 0.008 0.000 1.068 300 D CA 2.171 56.177 54.000 0.010 0.000 1.011 300 D CB -0.687 40.119 40.800 0.009 0.000 1.105 300 D HN 0.942 nan 8.370 nan 0.000 0.425 301 E N -0.487 119.717 120.200 0.007 0.000 2.390 301 E HA 0.667 5.017 4.350 0.001 0.000 0.277 301 E C -1.575 175.022 176.600 -0.006 0.000 0.939 301 E CA -0.735 55.666 56.400 0.002 0.000 0.769 301 E CB 2.482 32.186 29.700 0.005 0.000 1.251 301 E HN 0.098 nan 8.360 nan 0.000 0.450 302 L N 4.330 125.542 121.223 -0.018 0.000 2.482 302 L HA 0.596 4.936 4.340 0.001 0.000 0.263 302 L C -1.782 175.052 176.870 -0.060 0.000 0.957 302 L CA -0.562 54.255 54.840 -0.039 0.000 0.836 302 L CB 1.473 43.516 42.059 -0.026 0.000 1.324 302 L HN 0.561 nan 8.230 nan 0.000 0.406 303 I N 4.723 125.227 120.570 -0.111 0.000 2.404 303 I HA 0.269 4.440 4.170 0.001 0.000 0.293 303 I C 0.185 176.216 176.117 -0.143 0.000 0.992 303 I CA -0.604 60.614 61.300 -0.136 0.000 1.149 303 I CB 1.882 39.754 38.000 -0.214 0.000 1.315 303 I HN 0.641 nan 8.210 nan 0.000 0.446 304 I N 2.995 123.504 120.570 -0.101 0.000 2.330 304 I HA -0.102 4.068 4.170 0.001 0.000 0.229 304 I C 1.192 177.249 176.117 -0.101 0.000 1.063 304 I CA 1.230 62.479 61.300 -0.085 0.000 1.367 304 I CB -0.124 37.844 38.000 -0.053 0.000 1.158 304 I HN 0.571 nan 8.210 nan 0.000 0.411 305 D N 3.214 123.561 120.400 -0.088 0.000 2.483 305 D HA 0.113 4.754 4.640 0.001 0.000 0.220 305 D C -2.267 173.967 176.300 -0.109 0.000 1.173 305 D CA -2.328 51.622 54.000 -0.084 0.000 0.964 305 D CB 0.027 40.791 40.800 -0.060 0.000 1.046 305 D HN 0.051 nan 8.370 nan 0.000 0.517 306 P HA 0.122 nan 4.420 nan 0.000 0.264 306 P C -2.447 174.789 177.300 -0.107 0.000 1.193 306 P CA -0.968 61.980 63.100 -0.254 0.000 0.763 306 P CB 0.140 31.546 31.700 -0.490 0.000 0.810 307 P HA 0.056 nan 4.420 nan 0.000 0.268 307 P C 1.042 178.383 177.300 0.068 0.000 1.208 307 P CA 0.006 63.117 63.100 0.018 0.000 0.777 307 P CB 0.929 32.651 31.700 0.036 0.000 0.875 308 R N 1.620 122.158 120.500 0.064 0.000 2.112 308 R HA -0.164 4.176 4.340 0.001 0.000 0.242 308 R C 1.425 177.795 176.300 0.117 0.000 1.137 308 R CA 2.128 58.281 56.100 0.087 0.000 0.944 308 R CB -0.799 29.539 30.300 0.063 0.000 0.857 308 R HN 0.656 nan 8.270 nan 0.000 0.435 309 D N -0.024 120.434 120.400 0.098 0.000 2.396 309 D HA -0.131 4.510 4.640 0.001 0.000 0.255 309 D C -0.242 176.123 176.300 0.108 0.000 1.224 309 D CA 0.084 54.137 54.000 0.088 0.000 0.894 309 D CB -0.403 40.431 40.800 0.056 0.000 0.939 309 D HN 0.204 nan 8.370 nan 0.000 0.506 310 Y N 2.357 122.661 120.300 0.006 0.000 2.304 310 Y HA 0.238 4.788 4.550 0.001 0.000 0.327 310 Y C 0.084 175.985 175.900 0.002 0.000 1.209 310 Y CA -0.920 57.158 58.100 -0.037 0.000 1.299 310 Y CB 1.230 39.624 38.460 -0.110 0.000 1.249 310 Y HN -0.042 nan 8.280 nan 0.000 0.519 311 S N 5.478 120.759 115.700 -0.698 0.000 2.640 311 S HA 0.480 4.951 4.470 0.001 0.000 0.320 311 S C -1.011 173.293 174.600 -0.493 0.000 1.097 311 S CA -0.795 57.189 58.200 -0.360 0.000 1.092 311 S CB -0.029 63.042 63.200 -0.215 0.000 0.988 311 S HN 0.446 nan 8.310 nan 0.000 0.470 312 F N 2.754 122.584 119.950 -0.200 0.000 2.595 312 F HA 0.335 4.862 4.527 0.001 0.000 0.359 312 F C 1.643 177.392 175.800 -0.086 0.000 1.147 312 F CA 0.194 58.161 58.000 -0.056 0.000 1.341 312 F CB 0.545 39.580 39.000 0.057 0.000 1.104 312 F HN 0.577 nan 8.300 nan 0.000 0.603 313 R N 0.756 121.326 120.500 0.118 0.000 3.328 313 R HA 0.736 5.077 4.340 0.001 0.000 0.232 313 R C 0.855 177.210 176.300 0.092 0.000 1.606 313 R CA -0.420 55.716 56.100 0.059 0.000 1.025 313 R CB 0.238 30.540 30.300 0.003 0.000 1.701 313 R HN 0.615 nan 8.270 nan 0.000 0.526 314 A N 0.172 123.026 122.820 0.056 0.000 1.849 314 A HA 0.061 4.382 4.320 0.001 0.000 0.214 314 A C 1.960 179.582 177.584 0.065 0.000 1.269 314 A CA 1.367 53.437 52.037 0.054 0.000 0.605 314 A CB -1.509 17.510 19.000 0.032 0.000 0.937 314 A HN 0.756 nan 8.150 nan 0.000 0.461 315 G N -0.037 108.794 108.800 0.052 0.000 2.501 315 G HA2 -0.051 3.909 3.960 0.001 0.000 0.220 315 G HA3 -0.051 3.909 3.960 0.001 0.000 0.220 315 G C -0.035 174.907 174.900 0.070 0.000 1.114 315 G CA 0.728 45.859 45.100 0.053 0.000 0.757 315 G HN 0.482 nan 8.290 nan 0.000 0.559 316 D N -0.021 120.434 120.400 0.091 0.000 2.629 316 D HA 0.139 4.779 4.640 0.001 0.000 0.228 316 D C 0.352 176.727 176.300 0.126 0.000 1.127 316 D CA 0.789 54.859 54.000 0.116 0.000 0.855 316 D CB 0.838 41.738 40.800 0.166 0.000 1.180 316 D HN 0.110 nan 8.370 nan 0.000 0.484 317 I N 2.661 123.292 120.570 0.102 0.000 2.465 317 I HA 0.305 4.475 4.170 0.001 0.000 0.291 317 I C -0.120 176.058 176.117 0.101 0.000 1.014 317 I CA -0.807 60.550 61.300 0.096 0.000 1.093 317 I CB 1.588 39.625 38.000 0.062 0.000 1.267 317 I HN 0.134 nan 8.210 nan 0.000 0.431 318 I N 6.522 127.171 120.570 0.133 0.000 2.304 318 I HA 0.190 4.361 4.170 0.001 0.000 0.291 318 I C -0.606 175.565 176.117 0.090 0.000 1.018 318 I CA -0.636 60.750 61.300 0.143 0.000 1.260 318 I CB 1.508 39.638 38.000 0.216 0.000 1.390 318 I HN 0.304 nan 8.210 nan 0.000 0.475 319 L N 7.781 129.040 121.223 0.060 0.000 2.259 319 L HA 0.692 5.033 4.340 0.001 0.000 0.288 319 L C 0.050 176.950 176.870 0.051 0.000 1.051 319 L CA 0.258 55.125 54.840 0.046 0.000 0.824 319 L CB 0.608 42.684 42.059 0.027 0.000 1.206 319 L HN 0.585 nan 8.230 nan 0.000 0.429 320 G N 5.250 114.084 108.800 0.058 0.000 2.659 320 G HA2 0.622 4.583 3.960 0.001 0.000 0.296 320 G HA3 0.622 4.583 3.960 0.001 0.000 0.296 320 G C -1.337 173.597 174.900 0.057 0.000 1.369 320 G CA -0.643 44.491 45.100 0.057 0.000 0.937 320 G HN 0.485 nan 8.290 nan 0.000 0.485 321 I N 0.531 121.138 120.570 0.062 0.000 2.460 321 I HA 0.809 4.980 4.170 0.001 0.000 0.298 321 I C 0.631 176.785 176.117 0.061 0.000 0.989 321 I CA -0.536 60.805 61.300 0.068 0.000 1.173 321 I CB 2.098 40.161 38.000 0.106 0.000 1.338 321 I HN 0.807 nan 8.210 nan 0.000 0.456 322 G N 3.474 112.307 108.800 0.055 0.000 2.387 322 G HA2 0.323 4.283 3.960 0.001 0.000 0.294 322 G HA3 0.323 4.283 3.960 0.001 0.000 0.294 322 G C -1.708 173.218 174.900 0.042 0.000 1.509 322 G CA -1.044 44.090 45.100 0.055 0.000 0.806 322 G HN 0.372 nan 8.290 nan 0.000 0.546 323 K N 1.977 122.400 120.400 0.039 0.000 2.436 323 K HA 0.243 4.563 4.320 0.001 0.000 0.275 323 K C -1.033 175.582 176.600 0.025 0.000 0.999 323 K CA -1.039 55.265 56.287 0.029 0.000 0.980 323 K CB 1.038 33.552 32.500 0.024 0.000 0.919 323 K HN 0.223 nan 8.250 nan 0.000 0.484 324 P HA -0.282 nan 4.420 nan 0.000 0.216 324 P C 0.256 177.568 177.300 0.020 0.000 1.157 324 P CA 1.706 64.818 63.100 0.020 0.000 0.880 324 P CB 0.254 31.964 31.700 0.017 0.000 0.791 325 E N 0.452 120.662 120.200 0.016 0.000 2.033 325 E HA -0.228 4.123 4.350 0.001 0.000 0.199 325 E C 2.209 178.817 176.600 0.014 0.000 1.011 325 E CA 1.373 57.781 56.400 0.013 0.000 0.815 325 E CB -0.615 29.090 29.700 0.009 0.000 0.755 325 E HN 0.409 nan 8.360 nan 0.000 0.451 326 E N 0.632 120.840 120.200 0.014 0.000 2.108 326 E HA -0.248 4.103 4.350 0.001 0.000 0.203 326 E C 2.198 178.810 176.600 0.020 0.000 1.022 326 E CA 1.338 57.745 56.400 0.012 0.000 0.823 326 E CB -0.273 29.441 29.700 0.023 0.000 0.744 326 E HN 0.294 nan 8.360 nan 0.000 0.456 327 I N 0.826 121.412 120.570 0.028 0.000 2.099 327 I HA -0.322 3.848 4.170 0.001 0.000 0.239 327 I C 2.740 178.879 176.117 0.035 0.000 1.066 327 I CA 1.471 62.792 61.300 0.035 0.000 1.324 327 I CB -0.435 37.585 38.000 0.034 0.000 1.037 327 I HN 0.192 nan 8.210 nan 0.000 0.401 328 E N 1.222 121.440 120.200 0.030 0.000 2.086 328 E HA -0.331 4.019 4.350 0.001 0.000 0.200 328 E C 2.401 179.022 176.600 0.035 0.000 1.012 328 E CA 1.711 58.129 56.400 0.030 0.000 0.812 328 E CB -0.146 29.569 29.700 0.023 0.000 0.743 328 E HN 0.268 nan 8.360 nan 0.000 0.453 329 R N 0.377 120.894 120.500 0.028 0.000 2.105 329 R HA -0.138 4.203 4.340 0.001 0.000 0.239 329 R C 2.612 178.944 176.300 0.053 0.000 1.135 329 R CA 1.198 57.316 56.100 0.029 0.000 0.967 329 R CB -0.286 30.015 30.300 0.002 0.000 0.861 329 R HN 0.348 nan 8.270 nan 0.000 0.442 330 L N 0.748 122.000 121.223 0.048 0.000 2.093 330 L HA -0.167 4.174 4.340 0.001 0.000 0.208 330 L C 1.980 178.919 176.870 0.114 0.000 1.085 330 L CA 1.522 56.410 54.840 0.079 0.000 0.755 330 L CB -0.146 41.950 42.059 0.062 0.000 0.904 330 L HN 0.191 nan 8.230 nan 0.000 0.435 331 K N -0.266 120.181 120.400 0.078 0.000 2.057 331 K HA -0.155 4.165 4.320 0.001 0.000 0.207 331 K C 1.820 178.459 176.600 0.064 0.000 1.049 331 K CA 1.513 57.839 56.287 0.066 0.000 0.931 331 K CB -0.203 32.326 32.500 0.048 0.000 0.714 331 K HN 0.413 nan 8.250 nan 0.000 0.440 332 N N 0.617 119.360 118.700 0.071 0.000 2.142 332 N HA -0.183 4.557 4.740 0.001 0.000 0.186 332 N C 1.561 177.121 175.510 0.083 0.000 1.023 332 N CA 0.979 54.067 53.050 0.063 0.000 0.852 332 N CB -0.359 38.164 38.487 0.060 0.000 0.998 332 N HN 0.221 nan 8.380 nan 0.000 0.424 333 Y N 1.319 121.608 120.300 -0.018 0.000 2.751 333 Y HA -0.006 4.544 4.550 0.001 0.000 0.310 333 Y C 1.328 177.200 175.900 -0.046 0.000 1.176 333 Y CA 0.720 58.801 58.100 -0.031 0.000 1.360 333 Y CB -0.283 38.156 38.460 -0.035 0.000 0.999 333 Y HN 0.070 nan 8.280 nan 0.000 0.532 334 I N -2.301 118.235 120.570 -0.057 0.000 4.706 334 I HA 0.008 4.179 4.170 0.001 0.000 0.321 334 I C 0.752 176.823 176.117 -0.076 0.000 1.249 334 I CA 0.219 61.448 61.300 -0.117 0.000 1.321 334 I CB -0.268 37.711 38.000 -0.036 0.000 1.342 334 I HN -0.016 nan 8.210 nan 0.000 0.463 335 S N 3.111 118.793 115.700 -0.031 0.000 2.642 335 S HA 0.245 4.716 4.470 0.001 0.000 0.308 335 S C 0.767 175.346 174.600 -0.035 0.000 1.255 335 S CA -0.153 58.036 58.200 -0.019 0.000 1.057 335 S CB 0.119 63.317 63.200 -0.003 0.000 0.785 335 S HN 0.713 nan 8.310 nan 0.000 0.500 336 A N 0.000 122.805 122.820 -0.026 0.000 2.254 336 A HA 0.000 4.320 4.320 0.001 0.000 0.244 336 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 336 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486