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 2poz_1_D DATA FIRST_RESID 3 DATA SEQUENCE LKITGVNIYL LKSGRLHPVL VEISTDEGIT GAGEAGIAYG VGGTAAAGXI DATA SEQUENCE KDLSERFLIG KDPSRIEELW STXYDHSFWA KNGGAIIFAG ISAIEQALWD DATA SEQUENCE IKGKCLGVPV YELFGGKIRD RVRAYANGWY GAADTPDEFA RAVERPLKEG DATA SEQUENCE YGALKFYPLA QXXXXXLQHV TRRSXSAEAI ELAYRRVKAV RDAAGPEIEL DATA SEQUENCE XVDLSGGLTT DETIRFCRKI GELDICFVEE PCDPFDNGAL KVISEQIPLP DATA SEQUENCE IAVGERVYTR FGFRKIFELQ ACGIIQPDIG TAGGLXETKK ICAXAEAYNX DATA SEQUENCE RVAPHVCGSS LIETATLQLE ANITNFXIHE HYPAFKADDG YVEVLENPPS DATA SEQUENCE ISSGYFEXPN GPGLGAVLIK RNIEPYLWAS CT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.009 0.000 1.165 3 L CA 0.000 54.844 54.840 0.006 0.000 0.813 3 L CB 0.000 42.062 42.059 0.005 0.000 0.961 4 K N 1.305 121.712 120.400 0.013 0.000 2.553 4 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 4 K C -1.397 175.216 176.600 0.021 0.000 0.953 4 K CA -0.589 55.708 56.287 0.017 0.000 0.800 4 K CB 2.061 34.570 32.500 0.016 0.000 1.243 4 K HN 0.553 nan 8.250 nan 0.000 0.435 5 I N 4.144 124.730 120.570 0.026 0.000 2.598 5 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 5 I C 1.568 177.703 176.117 0.030 0.000 1.140 5 I CA 0.336 61.655 61.300 0.032 0.000 1.420 5 I CB 1.167 39.192 38.000 0.041 0.000 1.387 5 I HN 0.817 nan 8.210 nan 0.000 0.553 6 T N 1.289 115.861 114.554 0.029 0.000 3.034 6 T HA 0.325 4.675 4.350 -0.000 0.000 0.248 6 T C 0.648 175.363 174.700 0.025 0.000 1.040 6 T CA 0.162 62.276 62.100 0.024 0.000 1.107 6 T CB 0.600 69.481 68.868 0.022 0.000 0.932 6 T HN 0.722 nan 8.240 nan 0.000 0.474 7 G N 0.071 108.890 108.800 0.032 0.000 2.673 7 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 7 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 7 G C -2.142 172.784 174.900 0.042 0.000 1.450 7 G CA -0.609 44.510 45.100 0.031 0.000 0.837 7 G HN 0.266 nan 8.290 nan 0.000 0.505 8 V N 0.827 120.763 119.914 0.036 0.000 2.525 8 V HA 0.447 4.567 4.120 -0.000 0.000 0.299 8 V C -0.431 175.672 176.094 0.014 0.000 1.034 8 V CA -0.972 61.355 62.300 0.045 0.000 0.863 8 V CB 1.688 33.545 31.823 0.057 0.000 0.999 8 V HN 0.732 nan 8.190 nan 0.000 0.423 9 N N 4.015 122.715 118.700 0.001 0.000 2.392 9 N HA 0.690 5.429 4.740 -0.000 0.000 0.283 9 N C -1.286 174.083 175.510 -0.235 0.000 1.003 9 N CA -0.650 52.311 53.050 -0.149 0.000 0.892 9 N CB 2.105 40.483 38.487 -0.181 0.000 1.193 9 N HN 0.476 nan 8.380 nan 0.000 0.487 10 I N 2.873 123.298 120.570 -0.242 0.000 2.377 10 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 10 I C -0.931 175.051 176.117 -0.225 0.000 0.987 10 I CA -0.447 60.794 61.300 -0.098 0.000 1.185 10 I CB 0.564 38.645 38.000 0.136 0.000 1.341 10 I HN 0.391 nan 8.210 nan 0.000 0.455 11 Y N 6.075 126.476 120.300 0.168 0.000 2.364 11 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 11 Y C -0.423 175.541 175.900 0.106 0.000 0.975 11 Y CA -0.956 57.251 58.100 0.179 0.000 1.089 11 Y CB 1.699 40.246 38.460 0.145 0.000 1.192 11 Y HN 0.353 nan 8.280 nan 0.000 0.454 12 L N 5.172 126.558 121.223 0.272 0.000 2.356 12 L HA 0.526 4.866 4.340 -0.000 0.000 0.264 12 L C -1.538 175.405 176.870 0.122 0.000 1.029 12 L CA -0.553 54.339 54.840 0.086 0.000 0.897 12 L CB -0.168 41.836 42.059 -0.091 0.000 1.256 12 L HN 0.508 nan 8.230 nan 0.000 0.444 13 L N 3.512 124.704 121.223 -0.053 0.000 2.466 13 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 13 L C 0.579 177.252 176.870 -0.329 0.000 1.189 13 L CA 0.217 54.772 54.840 -0.475 0.000 0.813 13 L CB 0.381 42.159 42.059 -0.469 0.000 1.118 13 L HN 0.547 nan 8.230 nan 0.000 0.471 14 K N 0.809 120.872 120.400 -0.562 0.000 2.753 14 K HA 0.279 4.599 4.320 -0.000 0.000 0.185 14 K C -0.890 175.601 176.600 -0.182 0.000 1.071 14 K CA 0.013 56.209 56.287 -0.150 0.000 0.999 14 K CB 0.769 33.324 32.500 0.092 0.000 1.244 14 K HN 0.486 nan 8.250 nan 0.000 0.594 15 S N 2.433 118.037 115.700 -0.160 0.000 2.466 15 S HA 0.464 4.934 4.470 -0.000 0.000 0.313 15 S C 0.670 175.265 174.600 -0.009 0.000 1.078 15 S CA 0.597 58.729 58.200 -0.114 0.000 1.115 15 S CB 0.229 63.342 63.200 -0.145 0.000 1.006 15 S HN 0.945 nan 8.310 nan 0.000 0.487 16 G N 5.672 114.477 108.800 0.008 0.000 2.596 16 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.304 16 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.304 16 G C 0.785 175.645 174.900 -0.065 0.000 1.189 16 G CA 0.586 45.678 45.100 -0.012 0.000 0.986 16 G HN 0.875 nan 8.290 nan 0.000 0.548 17 R N 0.516 120.921 120.500 -0.158 0.000 2.275 17 R HA 0.368 4.708 4.340 -0.000 0.000 0.199 17 R C 1.163 177.384 176.300 -0.132 0.000 0.989 17 R CA 0.448 56.447 56.100 -0.169 0.000 1.016 17 R CB -0.218 29.905 30.300 -0.296 0.000 0.918 17 R HN 0.464 nan 8.270 nan 0.000 0.473 18 L N 1.730 122.880 121.223 -0.121 0.000 2.387 18 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 18 L C -0.489 176.333 176.870 -0.080 0.000 1.059 18 L CA -1.342 53.422 54.840 -0.126 0.000 0.801 18 L CB 1.374 43.411 42.059 -0.037 0.000 1.223 18 L HN 0.283 nan 8.230 nan 0.000 0.456 19 H N -1.658 117.419 119.070 0.011 0.000 2.380 19 H HA 0.447 5.003 4.556 -0.000 0.000 0.231 19 H C -2.816 172.493 175.328 -0.031 0.000 1.415 19 H CA -2.827 53.200 56.048 -0.034 0.000 1.433 19 H CB -0.263 29.479 29.762 -0.034 0.000 1.544 19 H HN 0.204 nan 8.280 nan 0.000 0.503 20 P HA -0.021 nan 4.420 nan 0.000 0.266 20 P C -0.317 177.019 177.300 0.060 0.000 1.195 20 P CA -0.161 62.967 63.100 0.047 0.000 0.768 20 P CB 1.139 32.846 31.700 0.012 0.000 0.838 21 V N 5.147 125.105 119.914 0.074 0.000 2.350 21 V HA 0.338 4.458 4.120 -0.000 0.000 0.285 21 V C 0.196 176.351 176.094 0.101 0.000 1.014 21 V CA -0.331 62.005 62.300 0.060 0.000 0.831 21 V CB 0.771 32.600 31.823 0.011 0.000 1.000 21 V HN 0.360 nan 8.190 nan 0.000 0.433 22 L N 4.905 126.226 121.223 0.164 0.000 2.322 22 L HA 0.810 5.150 4.340 -0.000 0.000 0.269 22 L C -0.503 176.542 176.870 0.292 0.000 1.012 22 L CA -0.996 53.970 54.840 0.210 0.000 0.815 22 L CB 2.208 44.379 42.059 0.188 0.000 1.295 22 L HN 0.422 nan 8.230 nan 0.000 0.438 23 V N 1.050 121.115 119.914 0.253 0.000 2.876 23 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 23 V C -1.321 174.923 176.094 0.250 0.000 1.085 23 V CA -0.189 62.251 62.300 0.233 0.000 0.945 23 V CB 2.339 34.256 31.823 0.157 0.000 1.017 23 V HN 0.890 nan 8.190 nan 0.000 0.428 24 E N 4.979 125.328 120.200 0.249 0.000 2.265 24 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 24 E C -1.459 175.231 176.600 0.149 0.000 0.889 24 E CA -0.522 56.011 56.400 0.221 0.000 0.789 24 E CB 1.652 31.547 29.700 0.325 0.000 1.221 24 E HN 0.691 nan 8.360 nan 0.000 0.414 25 I N 2.618 123.259 120.570 0.118 0.000 2.353 25 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 25 I C -0.000 176.162 176.117 0.076 0.000 0.992 25 I CA -0.418 60.936 61.300 0.090 0.000 1.268 25 I CB 1.825 39.874 38.000 0.082 0.000 1.387 25 I HN 0.346 nan 8.210 nan 0.000 0.478 26 S N 3.284 119.023 115.700 0.064 0.000 2.537 26 S HA 0.673 5.143 4.470 -0.000 0.000 0.301 26 S C -0.087 174.538 174.600 0.041 0.000 1.092 26 S CA -0.685 57.547 58.200 0.053 0.000 1.048 26 S CB 2.009 65.241 63.200 0.053 0.000 1.053 26 S HN 0.758 nan 8.310 nan 0.000 0.501 27 T N -1.617 112.957 114.554 0.034 0.000 2.926 27 T HA 0.419 4.769 4.350 -0.000 0.000 0.289 27 T C 0.169 174.883 174.700 0.023 0.000 1.054 27 T CA -0.845 61.271 62.100 0.027 0.000 1.015 27 T CB 1.078 69.959 68.868 0.022 0.000 1.167 27 T HN 0.494 nan 8.240 nan 0.000 0.526 28 D N -0.507 119.904 120.400 0.019 0.000 2.378 28 D HA -0.049 4.591 4.640 -0.000 0.000 0.227 28 D C 0.887 177.196 176.300 0.015 0.000 1.012 28 D CA 0.411 54.420 54.000 0.016 0.000 0.905 28 D CB -0.023 40.785 40.800 0.014 0.000 0.895 28 D HN 0.641 nan 8.370 nan 0.000 0.532 29 E N -0.451 119.758 120.200 0.015 0.000 2.501 29 E HA 0.222 4.572 4.350 -0.000 0.000 0.201 29 E C 1.311 177.920 176.600 0.016 0.000 1.016 29 E CA 0.308 56.716 56.400 0.014 0.000 0.920 29 E CB 0.699 30.406 29.700 0.012 0.000 1.023 29 E HN 0.420 nan 8.360 nan 0.000 0.474 30 G N 2.019 110.830 108.800 0.019 0.000 2.179 30 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 30 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 30 G C 0.386 175.300 174.900 0.024 0.000 0.977 30 G CA 0.143 45.256 45.100 0.022 0.000 0.641 30 G HN 0.292 nan 8.290 nan 0.000 0.533 31 I N 2.759 123.342 120.570 0.022 0.000 2.301 31 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 31 I C 1.007 177.143 176.117 0.031 0.000 1.046 31 I CA 0.197 61.510 61.300 0.023 0.000 1.282 31 I CB 0.988 38.998 38.000 0.017 0.000 1.409 31 I HN 0.267 nan 8.210 nan 0.000 0.484 32 T N 2.269 116.846 114.554 0.038 0.000 2.925 32 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 32 T C -0.038 174.695 174.700 0.054 0.000 1.021 32 T CA -0.814 61.316 62.100 0.051 0.000 1.042 32 T CB 2.031 70.935 68.868 0.060 0.000 1.037 32 T HN 0.642 nan 8.240 nan 0.000 0.481 33 G N -0.051 108.790 108.800 0.067 0.000 2.542 33 G HA2 0.709 4.669 3.960 -0.000 0.000 0.311 33 G HA3 0.709 4.669 3.960 -0.000 0.000 0.311 33 G C -0.962 173.995 174.900 0.096 0.000 1.298 33 G CA -0.926 44.219 45.100 0.076 0.000 0.973 33 G HN 1.092 nan 8.290 nan 0.000 0.487 34 A N 0.181 123.059 122.820 0.096 0.000 2.340 34 A HA 1.016 5.336 4.320 -0.000 0.000 0.331 34 A C 0.237 177.894 177.584 0.122 0.000 1.140 34 A CA -0.159 51.943 52.037 0.108 0.000 0.801 34 A CB 1.867 20.916 19.000 0.083 0.000 1.234 34 A HN 1.819 nan 8.150 nan 0.000 0.469 35 G N -0.162 108.720 108.800 0.136 0.000 2.718 35 G HA2 0.553 4.513 3.960 -0.000 0.000 0.295 35 G HA3 0.553 4.513 3.960 -0.000 0.000 0.295 35 G C -1.654 173.331 174.900 0.142 0.000 1.421 35 G CA -0.375 44.813 45.100 0.145 0.000 0.902 35 G HN 0.787 nan 8.290 nan 0.000 0.501 36 E N 0.293 120.577 120.200 0.140 0.000 2.246 36 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 36 E C -0.067 176.614 176.600 0.135 0.000 0.880 36 E CA -0.867 55.611 56.400 0.130 0.000 0.762 36 E CB 1.825 31.595 29.700 0.118 0.000 1.180 36 E HN 0.766 nan 8.360 nan 0.000 0.416 37 A N 2.763 125.653 122.820 0.117 0.000 2.401 37 A HA 0.422 4.742 4.320 -0.000 0.000 0.259 37 A C 0.904 178.554 177.584 0.110 0.000 1.103 37 A CA 0.242 52.343 52.037 0.107 0.000 0.789 37 A CB 0.621 19.660 19.000 0.065 0.000 1.035 37 A HN 0.753 nan 8.150 nan 0.000 0.491 38 G N 1.566 110.444 108.800 0.131 0.000 3.340 38 G HA2 0.330 4.289 3.960 -0.000 0.000 0.240 38 G HA3 0.330 4.289 3.960 -0.000 0.000 0.240 38 G C 0.206 175.147 174.900 0.067 0.000 1.327 38 G CA 0.013 45.204 45.100 0.152 0.000 1.170 38 G HN 0.561 nan 8.290 nan 0.000 0.520 39 I N 1.453 122.036 120.570 0.021 0.000 2.802 39 I HA 0.263 4.433 4.170 -0.000 0.000 0.307 39 I C 1.262 177.385 176.117 0.010 0.000 1.232 39 I CA -0.835 60.430 61.300 -0.058 0.000 1.060 39 I CB 0.184 38.166 38.000 -0.030 0.000 1.866 39 I HN 0.146 nan 8.210 nan 0.000 0.568 40 A N 3.071 125.867 122.820 -0.039 0.000 2.238 40 A HA 0.185 4.505 4.320 -0.000 0.000 0.210 40 A C 0.624 177.944 177.584 -0.440 0.000 1.179 40 A CA 0.581 52.554 52.037 -0.108 0.000 0.827 40 A CB -0.059 18.994 19.000 0.089 0.000 0.856 40 A HN 0.549 nan 8.150 nan 0.000 0.488 41 Y N -4.729 115.371 120.300 -0.332 0.000 2.818 41 Y HA 0.651 5.201 4.550 -0.000 0.000 0.322 41 Y C 0.734 176.641 175.900 0.013 0.000 1.323 41 Y CA -1.258 56.685 58.100 -0.263 0.000 1.090 41 Y CB 0.112 38.517 38.460 -0.091 0.000 1.328 41 Y HN 0.803 nan 8.280 nan 0.000 0.482 42 G N -0.074 108.833 108.800 0.177 0.000 2.697 42 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.240 42 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.240 42 G C -1.533 173.455 174.900 0.146 0.000 1.346 42 G CA -0.385 44.783 45.100 0.113 0.000 0.887 42 G HN 1.126 nan 8.290 nan 0.000 0.569 43 V N 0.754 120.705 119.914 0.061 0.000 2.370 43 V HA 0.727 4.847 4.120 -0.000 0.000 0.283 43 V C 1.140 177.212 176.094 -0.036 0.000 1.023 43 V CA 1.089 63.402 62.300 0.022 0.000 0.857 43 V CB 0.649 32.475 31.823 0.005 0.000 0.985 43 V HN 2.598 nan 8.190 nan 0.000 0.443 44 G N 3.216 111.959 108.800 -0.095 0.000 2.789 44 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 44 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 44 G C 0.837 175.631 174.900 -0.176 0.000 0.980 44 G CA 0.205 45.230 45.100 -0.124 0.000 0.848 44 G HN 1.038 nan 8.290 nan 0.000 0.591 45 G N 0.877 109.492 108.800 -0.308 0.000 2.446 45 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 45 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 45 G C 1.669 176.357 174.900 -0.354 0.000 1.168 45 G CA 2.463 47.349 45.100 -0.357 0.000 0.771 45 G HN 0.557 nan 8.290 nan 0.000 0.551 46 T N 1.575 115.907 114.554 -0.370 0.000 2.867 46 T HA 0.091 4.441 4.350 -0.000 0.000 0.268 46 T C 2.757 177.238 174.700 -0.366 0.000 1.057 46 T CA 1.309 63.161 62.100 -0.412 0.000 1.136 46 T CB -0.270 68.464 68.868 -0.224 0.000 0.874 46 T HN 0.393 nan 8.240 nan 0.000 0.466 47 A N 1.630 124.306 122.820 -0.240 0.000 1.902 47 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 47 A C 2.680 180.148 177.584 -0.194 0.000 1.181 47 A CA 1.733 53.663 52.037 -0.180 0.000 0.623 47 A CB -1.134 17.780 19.000 -0.143 0.000 0.818 47 A HN 0.506 nan 8.150 nan 0.000 0.443 48 A N -0.180 122.519 122.820 -0.201 0.000 1.933 48 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 48 A C 2.489 179.951 177.584 -0.203 0.000 1.175 48 A CA 2.121 54.062 52.037 -0.160 0.000 0.628 48 A CB -0.956 17.976 19.000 -0.113 0.000 0.814 48 A HN 1.025 nan 8.150 nan 0.000 0.444 49 A N -0.077 122.507 122.820 -0.393 0.000 1.873 49 A HA 0.311 4.631 4.320 -0.000 0.000 0.215 49 A C 1.814 179.181 177.584 -0.361 0.000 1.186 49 A CA 1.313 53.017 52.037 -0.556 0.000 0.616 49 A CB -1.490 16.695 19.000 -1.358 0.000 0.823 49 A HN 0.852 nan 8.150 nan 0.000 0.442 53 K N 1.863 122.338 120.400 0.125 0.000 2.057 53 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 53 K C 1.312 177.964 176.600 0.088 0.000 1.050 53 K CA 2.143 58.516 56.287 0.143 0.000 0.935 53 K CB 0.125 32.780 32.500 0.258 0.000 0.715 53 K HN 0.227 nan 8.250 nan 0.000 0.439 54 D N 0.938 121.386 120.400 0.080 0.000 2.144 54 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 54 D C 2.074 178.392 176.300 0.031 0.000 0.978 54 D CA 0.946 54.971 54.000 0.042 0.000 0.833 54 D CB -0.050 40.780 40.800 0.050 0.000 0.961 54 D HN 0.245 nan 8.370 nan 0.000 0.470 55 L N 0.762 122.045 121.223 0.101 0.000 2.017 55 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 55 L C 2.624 179.601 176.870 0.178 0.000 1.073 55 L CA 0.852 55.820 54.840 0.214 0.000 0.745 55 L CB -0.362 41.827 42.059 0.217 0.000 0.894 55 L HN -0.070 nan 8.230 nan 0.000 0.432 56 S N -0.214 115.556 115.700 0.117 0.000 2.353 56 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 56 S C 1.801 176.425 174.600 0.040 0.000 1.035 56 S CA 1.567 59.823 58.200 0.093 0.000 1.025 56 S CB -0.303 62.944 63.200 0.077 0.000 0.902 56 S HN 0.460 nan 8.310 nan 0.000 0.440 57 E N 0.329 120.529 120.200 0.000 0.000 2.204 57 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 57 E C 2.211 178.744 176.600 -0.110 0.000 0.990 57 E CA 0.877 57.252 56.400 -0.041 0.000 0.821 57 E CB -0.056 29.620 29.700 -0.041 0.000 0.750 57 E HN 0.180 nan 8.360 nan 0.000 0.477 58 R N -0.139 120.231 120.500 -0.217 0.000 2.156 58 R HA 0.021 4.361 4.340 -0.000 0.000 0.207 58 R C 1.016 176.982 176.300 -0.556 0.000 1.040 58 R CA 1.061 56.867 56.100 -0.489 0.000 1.013 58 R CB 0.128 29.927 30.300 -0.835 0.000 0.931 58 R HN 0.079 nan 8.270 nan 0.000 0.465 59 F N -1.369 118.597 119.950 0.027 0.000 2.789 59 F HA 0.338 4.865 4.527 -0.000 0.000 0.320 59 F C 1.346 177.165 175.800 0.032 0.000 1.079 59 F CA -0.243 57.777 58.000 0.032 0.000 1.205 59 F CB 0.249 39.274 39.000 0.041 0.000 1.046 59 F HN -0.142 nan 8.300 nan 0.000 0.586 60 L N -0.445 120.890 121.223 0.187 0.000 2.194 60 L HA 0.168 4.508 4.340 -0.000 0.000 0.197 60 L C 0.366 177.283 176.870 0.079 0.000 1.106 60 L CA -0.108 54.808 54.840 0.127 0.000 0.785 60 L CB -0.475 41.652 42.059 0.114 0.000 0.960 60 L HN -0.192 nan 8.230 nan 0.000 0.465 61 I N 1.888 122.491 120.570 0.055 0.000 3.252 61 I HA -0.140 4.029 4.170 -0.000 0.000 0.331 61 I C 1.354 177.491 176.117 0.033 0.000 1.237 61 I CA 1.569 62.891 61.300 0.036 0.000 1.436 61 I CB -0.744 37.267 38.000 0.019 0.000 1.338 61 I HN 0.535 nan 8.210 nan 0.000 0.512 62 G N 3.814 112.633 108.800 0.031 0.000 2.176 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 62 G C 0.507 175.426 174.900 0.032 0.000 0.979 62 G CA -0.221 44.895 45.100 0.027 0.000 0.641 62 G HN 0.475 nan 8.290 nan 0.000 0.530 63 K N 0.977 121.403 120.400 0.042 0.000 2.144 63 K HA 0.385 4.705 4.320 -0.000 0.000 0.270 63 K C -0.344 176.276 176.600 0.033 0.000 1.005 63 K CA -0.739 55.575 56.287 0.046 0.000 0.932 63 K CB 1.109 33.650 32.500 0.067 0.000 1.021 63 K HN 0.214 nan 8.250 nan 0.000 0.462 64 D N 3.626 124.042 120.400 0.026 0.000 2.338 64 D HA 0.043 4.683 4.640 -0.000 0.000 0.255 64 D C -1.384 174.917 176.300 0.003 0.000 1.237 64 D CA -1.896 52.111 54.000 0.012 0.000 0.883 64 D CB 0.916 41.721 40.800 0.009 0.000 1.087 64 D HN 0.141 nan 8.370 nan 0.000 0.485 65 P HA -0.129 nan 4.420 nan 0.000 0.230 65 P C 1.026 178.282 177.300 -0.075 0.000 1.158 65 P CA 0.544 63.627 63.100 -0.027 0.000 0.769 65 P CB 0.163 31.854 31.700 -0.016 0.000 0.807 66 S N 0.073 115.734 115.700 -0.065 0.000 2.453 66 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 66 S C 1.345 175.879 174.600 -0.111 0.000 1.005 66 S CA 0.005 58.147 58.200 -0.096 0.000 0.949 66 S CB -0.778 62.389 63.200 -0.055 0.000 0.774 66 S HN 0.140 nan 8.310 nan 0.000 0.510 67 R N 1.156 121.616 120.500 -0.067 0.000 3.701 67 R HA 0.424 4.764 4.340 -0.000 0.000 0.210 67 R C 0.593 176.861 176.300 -0.053 0.000 1.598 67 R CA -0.160 55.913 56.100 -0.044 0.000 1.427 67 R CB -0.258 30.042 30.300 -0.001 0.000 1.339 67 R HN 0.444 nan 8.270 nan 0.000 0.720 68 I N 0.637 121.122 120.570 -0.143 0.000 2.163 68 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 68 I C 1.990 178.125 176.117 0.029 0.000 1.081 68 I CA 1.144 62.356 61.300 -0.147 0.000 1.353 68 I CB -0.073 37.630 38.000 -0.495 0.000 1.054 68 I HN 0.413 nan 8.210 nan 0.000 0.407 69 E N 0.795 121.014 120.200 0.032 0.000 2.097 69 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 69 E C 1.992 178.682 176.600 0.149 0.000 1.000 69 E CA 1.501 57.960 56.400 0.098 0.000 0.804 69 E CB -0.302 29.434 29.700 0.061 0.000 0.740 69 E HN 0.558 nan 8.360 nan 0.000 0.454 70 E N 0.106 120.366 120.200 0.101 0.000 2.072 70 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 70 E C 2.068 178.739 176.600 0.118 0.000 0.985 70 E CA 0.476 56.940 56.400 0.107 0.000 0.801 70 E CB 0.100 29.844 29.700 0.073 0.000 0.750 70 E HN 0.027 nan 8.360 nan 0.000 0.452 71 L N -0.082 121.205 121.223 0.107 0.000 2.027 71 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 71 L C 2.027 178.951 176.870 0.090 0.000 1.074 71 L CA 1.696 56.583 54.840 0.079 0.000 0.745 71 L CB -1.201 40.903 42.059 0.075 0.000 0.898 71 L HN 0.373 nan 8.230 nan 0.000 0.433 72 W N -0.281 121.028 121.300 0.016 0.000 2.335 72 W HA -0.294 4.365 4.660 -0.000 0.000 0.311 72 W C 3.080 179.637 176.519 0.063 0.000 1.213 72 W CA 2.387 59.767 57.345 0.059 0.000 1.274 72 W CB -0.333 29.184 29.460 0.095 0.000 1.148 72 W HN 0.164 nan 8.180 nan 0.000 0.498 73 S N -0.449 115.526 115.700 0.458 0.000 2.370 73 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 73 S C 1.136 175.812 174.600 0.127 0.000 1.033 73 S CA 1.633 60.039 58.200 0.344 0.000 1.011 73 S CB -0.920 62.434 63.200 0.256 0.000 0.852 73 S HN 0.158 nan 8.310 nan 0.000 0.457 77 D N 0.253 120.579 120.400 -0.122 0.000 2.144 77 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 77 D C 1.077 177.034 176.300 -0.571 0.000 0.978 77 D CA 1.992 55.768 54.000 -0.373 0.000 0.833 77 D CB -0.108 40.372 40.800 -0.534 0.000 0.961 77 D HN 0.570 nan 8.370 nan 0.000 0.470 78 H N -1.123 117.931 119.070 -0.028 0.000 2.674 78 H HA 0.253 4.809 4.556 -0.000 0.000 0.274 78 H C 1.415 176.876 175.328 0.222 0.000 1.121 78 H CA 0.282 56.396 56.048 0.110 0.000 1.132 78 H CB 0.505 30.405 29.762 0.231 0.000 1.606 78 H HN 0.078 nan 8.280 nan 0.000 0.558 79 S N -0.601 115.195 115.700 0.161 0.000 2.503 79 S HA -0.032 4.438 4.470 -0.000 0.000 0.217 79 S C 1.300 175.923 174.600 0.038 0.000 0.999 79 S CA 0.247 58.568 58.200 0.202 0.000 0.914 79 S CB 0.070 63.330 63.200 0.099 0.000 0.782 79 S HN 0.409 nan 8.310 nan 0.000 0.520 80 F N 0.270 120.028 119.950 -0.321 0.000 2.545 80 F HA -0.326 4.201 4.527 -0.000 0.000 0.690 80 F C 0.500 175.918 175.800 -0.638 0.000 0.488 80 F CA 1.557 59.211 58.000 -0.577 0.000 0.791 80 F CB -1.653 36.828 39.000 -0.864 0.000 1.653 80 F HN 0.340 nan 8.300 nan 0.000 0.266 81 W N 1.031 122.317 121.300 -0.024 0.000 3.077 81 W HA 0.437 5.097 4.660 -0.000 0.000 0.245 81 W C 2.072 178.398 176.519 -0.322 0.000 1.316 81 W CA 0.705 57.973 57.345 -0.129 0.000 1.537 81 W CB -0.641 28.796 29.460 -0.039 0.000 1.131 81 W HN 0.347 nan 8.180 nan 0.000 0.695 82 A N 0.524 123.135 122.820 -0.348 0.000 2.021 82 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 82 A C 1.144 178.485 177.584 -0.405 0.000 1.163 82 A CA 0.326 52.014 52.037 -0.582 0.000 0.676 82 A CB -0.272 18.279 19.000 -0.748 0.000 0.818 82 A HN 0.094 nan 8.150 nan 0.000 0.453 83 K N 1.051 121.140 120.400 -0.519 0.000 2.363 83 K HA 0.088 4.408 4.320 -0.000 0.000 0.289 83 K C 0.067 176.641 176.600 -0.042 0.000 1.063 83 K CA 0.314 56.422 56.287 -0.299 0.000 0.967 83 K CB 0.062 32.314 32.500 -0.413 0.000 0.987 83 K HN 0.357 nan 8.250 nan 0.000 0.473 84 N N 0.973 119.778 118.700 0.175 0.000 2.776 84 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 84 N C -0.106 175.550 175.510 0.243 0.000 1.112 84 N CA 0.948 54.126 53.050 0.213 0.000 0.733 84 N CB -0.984 37.573 38.487 0.117 0.000 1.097 84 N HN 0.801 nan 8.380 nan 0.000 0.558 85 G N -1.254 107.733 108.800 0.312 0.000 2.594 85 G HA2 0.513 4.473 3.960 -0.000 0.000 0.243 85 G HA3 0.513 4.473 3.960 -0.000 0.000 0.243 85 G C 0.807 175.868 174.900 0.267 0.000 1.229 85 G CA -0.017 45.177 45.100 0.155 0.000 0.843 85 G HN 0.461 nan 8.290 nan 0.000 0.578 86 G N -0.967 107.838 108.800 0.009 0.000 2.702 86 G HA2 0.532 4.492 3.960 -0.000 0.000 0.254 86 G HA3 0.532 4.492 3.960 -0.000 0.000 0.254 86 G C 1.308 175.935 174.900 -0.455 0.000 1.380 86 G CA 0.462 45.481 45.100 -0.135 0.000 1.042 86 G HN 1.019 nan 8.290 nan 0.000 0.557 87 A N -0.848 121.513 122.820 -0.766 0.000 1.978 87 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 87 A C 2.254 179.652 177.584 -0.309 0.000 1.170 87 A CA 1.401 52.986 52.037 -0.755 0.000 0.636 87 A CB -0.390 18.351 19.000 -0.432 0.000 0.810 87 A HN 0.398 nan 8.150 nan 0.000 0.448 88 I N -0.598 119.830 120.570 -0.237 0.000 2.233 88 I HA -0.128 4.042 4.170 -0.000 0.000 0.243 88 I C 2.404 178.426 176.117 -0.159 0.000 1.093 88 I CA 1.085 62.285 61.300 -0.166 0.000 1.380 88 I CB -1.151 36.755 38.000 -0.156 0.000 1.067 88 I HN 0.429 nan 8.210 nan 0.000 0.413 89 I N -0.034 120.396 120.570 -0.232 0.000 2.394 89 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 89 I C 2.254 178.165 176.117 -0.342 0.000 1.136 89 I CA 1.449 62.567 61.300 -0.304 0.000 1.425 89 I CB -0.060 37.683 38.000 -0.428 0.000 1.079 89 I HN -0.033 nan 8.210 nan 0.000 0.425 90 F N 0.153 120.055 119.950 -0.079 0.000 2.664 90 F HA 0.118 4.645 4.527 -0.000 0.000 0.296 90 F C 2.403 178.223 175.800 0.034 0.000 1.125 90 F CA 0.521 58.518 58.000 -0.006 0.000 1.444 90 F CB -0.177 38.850 39.000 0.045 0.000 1.114 90 F HN 0.078 nan 8.300 nan 0.000 0.576 91 A N 0.233 123.124 122.820 0.119 0.000 1.930 91 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 91 A C 2.460 180.103 177.584 0.098 0.000 1.176 91 A CA 1.523 53.627 52.037 0.111 0.000 0.632 91 A CB -1.348 17.674 19.000 0.037 0.000 0.819 91 A HN 0.364 nan 8.150 nan 0.000 0.445 92 G N 0.111 108.937 108.800 0.044 0.000 2.404 92 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 92 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 92 G C 1.522 176.470 174.900 0.081 0.000 1.174 92 G CA 1.053 46.179 45.100 0.044 0.000 0.780 92 G HN 0.431 nan 8.290 nan 0.000 0.537 93 I N 1.076 121.685 120.570 0.066 0.000 2.286 93 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 93 I C 2.998 179.241 176.117 0.211 0.000 1.115 93 I CA 1.030 62.373 61.300 0.071 0.000 1.392 93 I CB -0.145 37.831 38.000 -0.040 0.000 1.065 93 I HN 0.111 nan 8.210 nan 0.000 0.418 94 S N 0.719 116.581 115.700 0.270 0.000 2.368 94 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 94 S C 2.268 177.021 174.600 0.255 0.000 1.030 94 S CA 1.357 59.743 58.200 0.311 0.000 0.999 94 S CB -0.346 63.026 63.200 0.287 0.000 0.844 94 S HN 0.554 nan 8.310 nan 0.000 0.459 95 A N 1.541 124.480 122.820 0.198 0.000 1.883 95 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 95 A C 2.090 179.783 177.584 0.182 0.000 1.186 95 A CA 1.391 53.533 52.037 0.174 0.000 0.624 95 A CB -0.793 18.290 19.000 0.138 0.000 0.822 95 A HN 0.481 nan 8.150 nan 0.000 0.444 96 I N -0.672 120.002 120.570 0.173 0.000 2.179 96 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 96 I C 2.665 178.902 176.117 0.201 0.000 1.088 96 I CA 1.674 63.073 61.300 0.165 0.000 1.357 96 I CB -0.373 37.712 38.000 0.141 0.000 1.051 96 I HN 0.458 nan 8.210 nan 0.000 0.409 97 E N 1.056 121.420 120.200 0.273 0.000 2.085 97 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 97 E C 2.118 178.955 176.600 0.395 0.000 0.994 97 E CA 1.666 58.284 56.400 0.364 0.000 0.801 97 E CB -0.065 29.958 29.700 0.539 0.000 0.743 97 E HN 0.565 nan 8.360 nan 0.000 0.453 98 Q N -0.256 119.751 119.800 0.344 0.000 2.096 98 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 98 Q C 2.169 178.325 176.000 0.261 0.000 0.982 98 Q CA 1.704 57.696 55.803 0.316 0.000 0.850 98 Q CB -0.201 28.674 28.738 0.230 0.000 0.901 98 Q HN 0.325 nan 8.270 nan 0.000 0.422 99 A N 0.488 123.427 122.820 0.198 0.000 2.015 99 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 99 A C 1.980 179.633 177.584 0.115 0.000 1.163 99 A CA 0.897 53.022 52.037 0.147 0.000 0.646 99 A CB -0.456 18.622 19.000 0.131 0.000 0.806 99 A HN 0.280 nan 8.150 nan 0.000 0.448 100 L N -2.914 118.368 121.223 0.099 0.000 2.109 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 100 L C 2.454 179.272 176.870 -0.087 0.000 1.086 100 L CA 0.937 55.763 54.840 -0.023 0.000 0.760 100 L CB -0.429 41.576 42.059 -0.089 0.000 0.910 100 L HN 0.596 nan 8.230 nan 0.000 0.437 101 W N 0.392 121.735 121.300 0.072 0.000 2.476 101 W HA -0.145 4.515 4.660 -0.000 0.000 0.281 101 W C 2.287 178.794 176.519 -0.020 0.000 1.230 101 W CA 0.780 58.142 57.345 0.027 0.000 1.287 101 W CB -0.131 29.345 29.460 0.026 0.000 1.108 101 W HN 0.180 nan 8.180 nan 0.000 0.567 102 D N 0.448 120.967 120.400 0.198 0.000 2.117 102 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 102 D C 1.885 178.223 176.300 0.063 0.000 0.987 102 D CA 1.500 55.563 54.000 0.106 0.000 0.829 102 D CB -0.219 40.639 40.800 0.098 0.000 0.961 102 D HN 0.087 nan 8.370 nan 0.000 0.460 103 I N 0.063 120.663 120.570 0.051 0.000 2.202 103 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 103 I C 2.489 178.609 176.117 0.006 0.000 1.091 103 I CA 0.883 62.196 61.300 0.021 0.000 1.368 103 I CB -0.291 37.714 38.000 0.009 0.000 1.058 103 I HN 0.019 nan 8.210 nan 0.000 0.410 104 K N 1.180 121.573 120.400 -0.011 0.000 2.103 104 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 104 K C 2.041 178.657 176.600 0.026 0.000 1.048 104 K CA 1.660 57.936 56.287 -0.018 0.000 0.930 104 K CB -0.303 32.148 32.500 -0.082 0.000 0.716 104 K HN 0.396 nan 8.250 nan 0.000 0.444 105 G N 1.151 109.979 108.800 0.046 0.000 2.404 105 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 105 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 105 G C 1.241 176.133 174.900 -0.013 0.000 1.174 105 G CA 0.647 45.751 45.100 0.007 0.000 0.780 105 G HN 0.272 nan 8.290 nan 0.000 0.537 106 K N -0.346 120.052 120.400 -0.004 0.000 2.063 106 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 106 K C 2.578 179.175 176.600 -0.005 0.000 1.048 106 K CA 1.195 57.479 56.287 -0.006 0.000 0.928 106 K CB -0.425 32.077 32.500 0.004 0.000 0.713 106 K HN 0.310 nan 8.250 nan 0.000 0.442 107 C N 0.822 120.121 119.300 -0.001 0.000 2.429 107 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 107 C C 2.222 177.211 174.990 -0.002 0.000 1.262 107 C CA 0.621 59.638 59.018 -0.001 0.000 1.733 107 C CB -0.687 27.052 27.740 -0.002 0.000 2.010 107 C HN 0.402 nan 8.230 nan 0.000 0.483 108 L N 0.470 121.692 121.223 -0.002 0.000 2.591 108 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 108 L C 1.747 178.608 176.870 -0.014 0.000 1.133 108 L CA 0.771 55.609 54.840 -0.003 0.000 0.880 108 L CB -0.873 41.189 42.059 0.005 0.000 1.033 108 L HN 0.503 nan 8.230 nan 0.000 0.450 109 G N 1.641 110.430 108.800 -0.019 0.000 2.305 109 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 109 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 109 G C 0.064 174.935 174.900 -0.047 0.000 1.036 109 G CA 0.533 45.616 45.100 -0.027 0.000 0.887 109 G HN 0.362 nan 8.290 nan 0.000 0.505 110 V N -4.721 115.150 119.914 -0.072 0.000 3.147 110 V HA 0.895 5.015 4.120 -0.000 0.000 0.306 110 V C -2.629 173.336 176.094 -0.215 0.000 1.209 110 V CA -2.935 59.289 62.300 -0.126 0.000 1.023 110 V CB 2.250 34.009 31.823 -0.106 0.000 1.059 110 V HN 0.014 nan 8.190 nan 0.000 0.435 111 P HA 0.226 nan 4.420 nan 0.000 0.269 111 P C 1.042 177.988 177.300 -0.590 0.000 1.215 111 P CA 0.039 62.769 63.100 -0.617 0.000 0.780 111 P CB 0.893 31.809 31.700 -1.307 0.000 0.898 112 V N 1.938 121.554 119.914 -0.497 0.000 2.490 112 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 112 V C 1.879 177.561 176.094 -0.687 0.000 1.061 112 V CA 1.982 63.959 62.300 -0.540 0.000 1.064 112 V CB -1.705 29.780 31.823 -0.563 0.000 0.670 112 V HN 0.624 nan 8.190 nan 0.000 0.461 113 Y N 0.229 120.299 120.300 -0.382 0.000 2.421 113 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 113 Y C 2.167 177.992 175.900 -0.126 0.000 1.136 113 Y CA 0.782 58.730 58.100 -0.253 0.000 1.255 113 Y CB -0.788 37.590 38.460 -0.137 0.000 0.991 113 Y HN 0.194 nan 8.280 nan 0.000 0.552 114 E N 1.095 121.221 120.200 -0.124 0.000 2.107 114 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 114 E C 2.189 178.796 176.600 0.011 0.000 0.982 114 E CA 0.876 57.278 56.400 0.004 0.000 0.809 114 E CB -0.314 29.334 29.700 -0.087 0.000 0.756 114 E HN 0.586 nan 8.360 nan 0.000 0.459 115 L N -0.122 121.065 121.223 -0.060 0.000 2.093 115 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 115 L C 2.043 179.028 176.870 0.192 0.000 1.085 115 L CA 0.707 55.578 54.840 0.051 0.000 0.755 115 L CB -0.372 41.722 42.059 0.058 0.000 0.904 115 L HN 0.040 nan 8.230 nan 0.000 0.435 116 F N 0.352 120.257 119.950 -0.076 0.000 2.771 116 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 116 F C 1.733 177.504 175.800 -0.049 0.000 1.177 116 F CA 0.680 58.612 58.000 -0.114 0.000 1.450 116 F CB -0.733 38.166 39.000 -0.168 0.000 1.114 116 F HN 0.231 nan 8.300 nan 0.000 0.587 117 G N -0.895 108.007 108.800 0.169 0.000 2.164 117 G HA2 0.244 4.204 3.960 -0.000 0.000 0.154 117 G HA3 0.244 4.204 3.960 -0.000 0.000 0.154 117 G C 0.528 175.482 174.900 0.089 0.000 1.014 117 G CA -0.098 45.062 45.100 0.099 0.000 0.683 117 G HN 0.948 nan 8.290 nan 0.000 0.500 118 G N -0.355 108.519 108.800 0.124 0.000 2.710 118 G HA2 0.363 4.323 3.960 -0.000 0.000 0.668 118 G HA3 0.363 4.323 3.960 -0.000 0.000 0.668 118 G C -0.100 174.857 174.900 0.094 0.000 1.320 118 G CA 0.395 45.570 45.100 0.126 0.000 0.860 118 G HN 1.580 nan 8.290 nan 0.000 0.538 119 K N -1.010 119.401 120.400 0.018 0.000 2.106 119 K HA 0.814 5.133 4.320 -0.000 0.000 0.246 119 K C 0.539 177.079 176.600 -0.101 0.000 0.987 119 K CA -0.798 55.398 56.287 -0.152 0.000 0.904 119 K CB 1.633 33.919 32.500 -0.357 0.000 1.071 119 K HN 0.513 nan 8.250 nan 0.000 0.453 120 I N -0.380 120.114 120.570 -0.127 0.000 4.471 120 I HA 0.071 4.241 4.170 -0.000 0.000 0.326 120 I C 0.209 176.273 176.117 -0.087 0.000 1.300 120 I CA -0.454 60.799 61.300 -0.077 0.000 1.237 120 I CB 0.491 38.462 38.000 -0.049 0.000 1.195 120 I HN 0.663 nan 8.210 nan 0.000 0.427 121 R N -0.172 120.243 120.500 -0.141 0.000 2.707 121 R HA 0.396 4.736 4.340 -0.000 0.000 0.272 121 R C -1.035 175.157 176.300 -0.180 0.000 1.011 121 R CA -0.738 55.284 56.100 -0.129 0.000 0.893 121 R CB 1.535 31.771 30.300 -0.106 0.000 1.233 121 R HN -0.220 nan 8.270 nan 0.000 0.464 122 D N 0.691 121.009 120.400 -0.137 0.000 2.360 122 D HA 0.058 4.698 4.640 -0.000 0.000 0.210 122 D C 0.065 176.294 176.300 -0.118 0.000 1.047 122 D CA 0.500 54.416 54.000 -0.140 0.000 0.854 122 D CB 0.607 41.346 40.800 -0.102 0.000 0.936 122 D HN 0.510 nan 8.370 nan 0.000 0.514 123 R N -0.513 119.930 120.500 -0.095 0.000 2.716 123 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 123 R C -1.495 174.830 176.300 0.042 0.000 1.028 123 R CA -0.894 55.189 56.100 -0.028 0.000 0.883 123 R CB 1.433 31.723 30.300 -0.017 0.000 1.250 123 R HN -0.161 nan 8.270 nan 0.000 0.465 124 V N -1.461 118.536 119.914 0.137 0.000 2.841 124 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 124 V C -0.367 175.924 176.094 0.328 0.000 1.090 124 V CA -1.205 61.233 62.300 0.230 0.000 0.930 124 V CB 1.866 33.666 31.823 -0.038 0.000 1.014 124 V HN 0.942 nan 8.190 nan 0.000 0.425 125 R N 2.209 122.869 120.500 0.265 0.000 2.582 125 R HA 0.793 5.133 4.340 -0.000 0.000 0.271 125 R C -0.102 176.257 176.300 0.098 0.000 1.078 125 R CA 0.465 56.429 56.100 -0.227 0.000 1.127 125 R CB 1.277 31.397 30.300 -0.299 0.000 1.038 125 R HN 1.272 nan 8.270 nan 0.000 0.500 126 A N 2.566 125.417 122.820 0.052 0.000 2.479 126 A HA 0.528 4.848 4.320 -0.000 0.000 0.296 126 A C -1.727 176.031 177.584 0.290 0.000 1.121 126 A CA -0.774 51.416 52.037 0.256 0.000 0.743 126 A CB 1.094 20.385 19.000 0.484 0.000 1.323 126 A HN 0.733 nan 8.150 nan 0.000 0.415 127 Y N -1.030 119.399 120.300 0.215 0.000 2.509 127 Y HA 0.812 5.362 4.550 -0.000 0.000 0.341 127 Y C 0.010 175.917 175.900 0.010 0.000 1.038 127 Y CA -1.399 56.771 58.100 0.117 0.000 1.089 127 Y CB 1.115 39.593 38.460 0.030 0.000 1.241 127 Y HN 0.872 nan 8.280 nan 0.000 0.468 128 A N 3.175 126.013 122.820 0.030 0.000 2.309 128 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 128 A C -0.782 176.925 177.584 0.206 0.000 1.165 128 A CA -0.545 51.319 52.037 -0.289 0.000 0.821 128 A CB 0.285 18.749 19.000 -0.893 0.000 1.102 128 A HN 0.809 nan 8.150 nan 0.000 0.500 129 N N 0.048 118.744 118.700 -0.008 0.000 2.235 129 N HA 0.532 5.272 4.740 -0.000 0.000 0.293 129 N C 0.292 175.731 175.510 -0.119 0.000 1.083 129 N CA 0.620 53.675 53.050 0.009 0.000 0.801 129 N CB 1.870 40.110 38.487 -0.412 0.000 1.559 129 N HN 1.485 nan 8.380 nan 0.000 0.472 130 G N 1.787 110.448 108.800 -0.233 0.000 2.143 130 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 130 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 130 G C 0.813 175.311 174.900 -0.670 0.000 0.981 130 G CA 0.560 45.405 45.100 -0.426 0.000 0.665 130 G HN 0.695 nan 8.290 nan 0.000 0.528 131 W N 0.235 121.163 121.300 -0.621 0.000 2.640 131 W HA 0.121 4.781 4.660 -0.000 0.000 0.268 131 W C 1.779 178.094 176.519 -0.339 0.000 1.263 131 W CA 1.020 58.148 57.345 -0.362 0.000 1.344 131 W CB -1.127 28.198 29.460 -0.225 0.000 1.093 131 W HN 0.555 nan 8.180 nan 0.000 0.603 132 Y N 1.561 121.379 120.300 -0.804 0.000 2.483 132 Y HA 0.266 4.816 4.550 -0.000 0.000 0.291 132 Y C 1.967 177.619 175.900 -0.412 0.000 1.143 132 Y CA 0.178 57.822 58.100 -0.759 0.000 1.289 132 Y CB -1.578 36.318 38.460 -0.940 0.000 0.983 132 Y HN 0.098 nan 8.280 nan 0.000 0.556 133 G N 1.189 109.809 108.800 -0.299 0.000 2.622 133 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.307 133 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.307 133 G C 1.057 175.954 174.900 -0.006 0.000 1.226 133 G CA 1.256 46.289 45.100 -0.112 0.000 0.997 133 G HN 1.196 nan 8.290 nan 0.000 0.551 134 A N 0.538 123.315 122.820 -0.072 0.000 2.460 134 A HA 0.783 5.103 4.320 -0.000 0.000 0.258 134 A C 1.292 178.791 177.584 -0.142 0.000 1.300 134 A CA 1.425 53.418 52.037 -0.073 0.000 0.913 134 A CB -0.639 18.326 19.000 -0.058 0.000 1.031 134 A HN 2.378 nan 8.150 nan 0.000 0.512 135 A N -0.070 122.574 122.820 -0.293 0.000 2.561 135 A HA 0.317 4.637 4.320 -0.000 0.000 0.234 135 A C 0.804 178.172 177.584 -0.360 0.000 1.055 135 A CA 1.000 52.728 52.037 -0.514 0.000 0.756 135 A CB 0.159 18.459 19.000 -1.168 0.000 0.986 135 A HN 0.484 nan 8.150 nan 0.000 0.505 136 D N -0.318 120.029 120.400 -0.087 0.000 2.760 136 D HA 0.034 4.674 4.640 -0.000 0.000 0.285 136 D C 1.019 177.491 176.300 0.287 0.000 1.178 136 D CA 1.151 55.247 54.000 0.160 0.000 1.031 136 D CB -0.022 40.818 40.800 0.067 0.000 1.544 136 D HN 0.700 nan 8.370 nan 0.000 0.468 137 T N -1.010 113.652 114.554 0.179 0.000 2.828 137 T HA 0.324 4.674 4.350 -0.000 0.000 0.290 137 T C -1.757 173.110 174.700 0.279 0.000 1.019 137 T CA -1.108 61.099 62.100 0.178 0.000 1.031 137 T CB 1.511 70.438 68.868 0.100 0.000 1.001 137 T HN -0.196 nan 8.240 nan 0.000 0.531 138 P HA -0.064 nan 4.420 nan 0.000 0.215 138 P C 1.109 178.514 177.300 0.175 0.000 1.153 138 P CA 1.158 64.356 63.100 0.163 0.000 0.853 138 P CB -0.041 31.701 31.700 0.070 0.000 0.788 139 D N -0.514 119.957 120.400 0.119 0.000 2.144 139 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 139 D C 1.752 178.104 176.300 0.087 0.000 0.984 139 D CA 1.059 55.111 54.000 0.087 0.000 0.834 139 D CB -0.282 40.552 40.800 0.057 0.000 0.955 139 D HN 0.186 nan 8.370 nan 0.000 0.465 140 E N -1.135 119.115 120.200 0.082 0.000 2.150 140 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 140 E C 1.759 178.337 176.600 -0.037 0.000 0.985 140 E CA 0.504 56.904 56.400 -0.001 0.000 0.814 140 E CB -0.124 29.540 29.700 -0.061 0.000 0.752 140 E HN 0.398 nan 8.360 nan 0.000 0.466 141 F N 0.896 120.862 119.950 0.027 0.000 2.163 141 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 141 F C 2.423 178.270 175.800 0.077 0.000 1.094 141 F CA 0.977 58.997 58.000 0.034 0.000 1.290 141 F CB -0.333 38.642 39.000 -0.042 0.000 1.017 141 F HN -0.011 nan 8.300 nan 0.000 0.483 142 A N -0.004 122.939 122.820 0.206 0.000 1.883 142 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 142 A C 2.370 180.007 177.584 0.089 0.000 1.186 142 A CA 1.420 53.526 52.037 0.114 0.000 0.624 142 A CB -0.567 18.475 19.000 0.070 0.000 0.822 142 A HN 0.136 nan 8.150 nan 0.000 0.444 143 R N -0.486 120.059 120.500 0.074 0.000 2.096 143 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 143 R C 2.260 178.602 176.300 0.071 0.000 1.127 143 R CA 1.362 57.493 56.100 0.051 0.000 0.968 143 R CB -0.874 29.444 30.300 0.030 0.000 0.861 143 R HN 0.528 nan 8.270 nan 0.000 0.440 144 A N 0.560 123.454 122.820 0.122 0.000 2.119 144 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 144 A C 2.129 179.874 177.584 0.267 0.000 1.153 144 A CA 1.220 53.386 52.037 0.216 0.000 0.692 144 A CB -0.371 18.774 19.000 0.241 0.000 0.799 144 A HN 0.232 nan 8.150 nan 0.000 0.458 145 V N -2.615 117.373 119.914 0.123 0.000 3.041 145 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 145 V C 1.675 177.684 176.094 -0.142 0.000 1.105 145 V CA 1.782 63.975 62.300 -0.179 0.000 1.125 145 V CB -0.787 30.917 31.823 -0.198 0.000 0.730 145 V HN 0.568 nan 8.190 nan 0.000 0.479 146 E N 1.060 121.235 120.200 -0.041 0.000 2.012 146 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 146 E C 2.352 178.936 176.600 -0.027 0.000 1.007 146 E CA 1.961 58.343 56.400 -0.030 0.000 0.816 146 E CB -0.304 29.395 29.700 -0.003 0.000 0.762 146 E HN 0.626 nan 8.360 nan 0.000 0.451 147 R N 0.628 121.128 120.500 0.001 0.000 2.122 147 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 147 R C -0.583 175.728 176.300 0.019 0.000 1.129 147 R CA 2.561 58.673 56.100 0.021 0.000 0.925 147 R CB -1.215 29.114 30.300 0.049 0.000 0.850 147 R HN 0.159 nan 8.270 nan 0.000 0.431 148 P HA -0.189 nan 4.420 nan 0.000 0.216 148 P C 1.429 178.764 177.300 0.058 0.000 1.150 148 P CA 1.565 64.647 63.100 -0.031 0.000 0.843 148 P CB -0.182 31.283 31.700 -0.391 0.000 0.787 149 L N -0.637 120.550 121.223 -0.061 0.000 2.093 149 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 149 L C 2.697 179.561 176.870 -0.009 0.000 1.085 149 L CA 1.558 56.375 54.840 -0.040 0.000 0.755 149 L CB -0.774 41.236 42.059 -0.082 0.000 0.904 149 L HN -0.024 nan 8.230 nan 0.000 0.435 150 K N 0.174 120.573 120.400 -0.003 0.000 2.217 150 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 150 K C 1.609 178.207 176.600 -0.003 0.000 1.051 150 K CA 0.858 57.143 56.287 -0.004 0.000 0.952 150 K CB 0.041 32.541 32.500 -0.000 0.000 0.736 150 K HN 0.351 nan 8.250 nan 0.000 0.453 151 E N -0.354 119.867 120.200 0.035 0.000 2.516 151 E HA -0.037 4.313 4.350 -0.000 0.000 0.199 151 E C 0.794 177.308 176.600 -0.143 0.000 1.069 151 E CA 0.389 56.794 56.400 0.008 0.000 0.876 151 E CB 0.239 30.032 29.700 0.154 0.000 0.843 151 E HN 0.517 nan 8.360 nan 0.000 0.530 152 G N 0.632 109.362 108.800 -0.117 0.000 2.195 152 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.224 152 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.224 152 G C -0.145 174.610 174.900 -0.242 0.000 0.990 152 G CA -0.363 44.620 45.100 -0.194 0.000 0.639 152 G HN 0.228 nan 8.290 nan 0.000 0.514 153 Y N 0.735 120.980 120.300 -0.092 0.000 2.511 153 Y HA 0.412 4.962 4.550 -0.000 0.000 0.332 153 Y C 1.675 177.512 175.900 -0.106 0.000 1.177 153 Y CA 1.204 59.243 58.100 -0.102 0.000 1.422 153 Y CB 1.436 39.833 38.460 -0.105 0.000 1.271 153 Y HN 0.130 nan 8.280 nan 0.000 0.550 154 G N 1.236 110.066 108.800 0.050 0.000 3.324 154 G HA2 0.509 4.469 3.960 -0.000 0.000 0.251 154 G HA3 0.509 4.469 3.960 -0.000 0.000 0.251 154 G C -0.253 174.650 174.900 0.006 0.000 1.072 154 G CA 0.389 45.490 45.100 0.003 0.000 0.787 154 G HN 0.759 nan 8.290 nan 0.000 0.537 155 A N 0.164 123.011 122.820 0.044 0.000 2.547 155 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 155 A C -1.429 176.160 177.584 0.008 0.000 1.056 155 A CA -0.444 51.602 52.037 0.016 0.000 0.688 155 A CB 1.346 20.380 19.000 0.058 0.000 1.282 155 A HN 0.166 nan 8.150 nan 0.000 0.400 156 L N 1.041 122.235 121.223 -0.048 0.000 2.371 156 L HA 0.702 5.042 4.340 -0.000 0.000 0.262 156 L C -0.278 176.717 176.870 0.208 0.000 1.006 156 L CA -0.728 54.122 54.840 0.017 0.000 0.818 156 L CB 2.592 44.482 42.059 -0.281 0.000 1.354 156 L HN 0.817 nan 8.230 nan 0.000 0.415 157 K N 2.137 122.828 120.400 0.486 0.000 2.371 157 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 157 K C -1.632 175.338 176.600 0.617 0.000 0.934 157 K CA -0.443 56.007 56.287 0.272 0.000 0.798 157 K CB 2.083 34.516 32.500 -0.111 0.000 1.204 157 K HN 0.495 nan 8.250 nan 0.000 0.427 158 F N -0.164 119.784 119.950 -0.003 0.000 2.779 158 F HA 0.474 5.001 4.527 -0.000 0.000 0.316 158 F C -1.839 173.717 175.800 -0.406 0.000 1.164 158 F CA -1.286 56.661 58.000 -0.089 0.000 0.924 158 F CB 0.922 39.959 39.000 0.061 0.000 1.348 158 F HN 0.260 nan 8.300 nan 0.000 0.467 159 Y N 1.489 121.697 120.300 -0.152 0.000 2.712 159 Y HA 0.386 4.936 4.550 -0.000 0.000 0.328 159 Y C -1.996 173.829 175.900 -0.125 0.000 0.995 159 Y CA -2.621 55.387 58.100 -0.154 0.000 1.283 159 Y CB 0.557 38.990 38.460 -0.044 0.000 1.092 159 Y HN 0.374 nan 8.280 nan 0.000 0.519 160 P HA -0.124 nan 4.420 nan 0.000 0.225 160 P C 0.777 178.026 177.300 -0.085 0.000 1.148 160 P CA 1.308 64.364 63.100 -0.073 0.000 0.779 160 P CB 0.614 32.309 31.700 -0.008 0.000 0.780 161 L N -1.665 119.517 121.223 -0.068 0.000 2.513 161 L HA 0.265 4.605 4.340 -0.000 0.000 0.222 161 L C 1.440 178.309 176.870 -0.003 0.000 1.096 161 L CA -0.252 54.535 54.840 -0.088 0.000 0.857 161 L CB -0.455 41.532 42.059 -0.120 0.000 1.026 161 L HN -0.153 nan 8.230 nan 0.000 0.469 162 A N 0.439 123.292 122.820 0.054 0.000 2.386 162 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 162 A C -0.035 177.535 177.584 -0.023 0.000 1.082 162 A CA -0.043 51.993 52.037 -0.003 0.000 0.789 162 A CB 0.468 19.424 19.000 -0.074 0.000 1.025 162 A HN 0.171 nan 8.150 nan 0.000 0.490 170 Q N 2.584 122.195 119.800 -0.316 0.000 2.314 170 Q HA 0.519 4.859 4.340 -0.000 0.000 0.259 170 Q C -0.802 175.005 176.000 -0.320 0.000 0.951 170 Q CA -0.485 55.157 55.803 -0.269 0.000 0.909 170 Q CB 0.997 29.663 28.738 -0.119 0.000 1.236 170 Q HN 0.691 nan 8.270 nan 0.000 0.444 171 H N 0.438 119.491 119.070 -0.028 0.000 2.417 171 H HA 0.280 4.836 4.556 -0.000 0.000 0.325 171 H C -0.205 175.115 175.328 -0.013 0.000 1.549 171 H CA -0.762 55.275 56.048 -0.018 0.000 1.476 171 H CB 0.645 30.407 29.762 0.000 0.000 1.732 171 H HN 0.349 nan 8.280 nan 0.000 0.695 172 V N 1.264 121.265 119.914 0.145 0.000 2.617 172 V HA -0.050 4.070 4.120 -0.000 0.000 0.304 172 V C 0.333 176.455 176.094 0.047 0.000 1.040 172 V CA 0.529 62.863 62.300 0.057 0.000 1.149 172 V CB 0.509 32.347 31.823 0.026 0.000 0.914 172 V HN 0.679 nan 8.190 nan 0.000 0.487 173 T N 6.698 121.267 114.554 0.024 0.000 2.744 173 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 173 T C 0.698 175.406 174.700 0.014 0.000 0.957 173 T CA -0.439 61.673 62.100 0.020 0.000 1.002 173 T CB 0.287 69.162 68.868 0.011 0.000 0.919 173 T HN 0.724 nan 8.240 nan 0.000 0.468 174 R N 2.527 123.037 120.500 0.017 0.000 3.502 174 R HA -0.223 4.117 4.340 -0.000 0.000 0.266 174 R C 0.327 176.632 176.300 0.008 0.000 1.077 174 R CA 0.376 56.483 56.100 0.012 0.000 0.718 174 R CB -1.500 28.805 30.300 0.008 0.000 1.120 174 R HN 0.743 nan 8.270 nan 0.000 0.457 175 R N -1.838 118.668 120.500 0.009 0.000 3.722 175 R HA -0.224 4.116 4.340 -0.000 0.000 0.284 175 R C -0.414 175.882 176.300 -0.007 0.000 1.165 175 R CA 1.323 57.424 56.100 0.001 0.000 0.779 175 R CB -1.402 28.901 30.300 0.004 0.000 1.179 175 R HN 0.392 nan 8.270 nan 0.000 0.491 179 A N 0.802 123.624 122.820 0.005 0.000 1.972 179 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 179 A C 1.710 179.306 177.584 0.020 0.000 1.169 179 A CA 2.104 54.148 52.037 0.012 0.000 0.635 179 A CB -1.160 17.846 19.000 0.011 0.000 0.810 179 A HN 0.897 nan 8.150 nan 0.000 0.446 180 E N 0.264 120.475 120.200 0.019 0.000 2.072 180 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 180 E C 2.218 178.835 176.600 0.029 0.000 0.985 180 E CA 1.293 57.709 56.400 0.027 0.000 0.801 180 E CB -0.472 29.242 29.700 0.023 0.000 0.750 180 E HN 0.570 nan 8.360 nan 0.000 0.452 181 A N 0.838 123.666 122.820 0.013 0.000 1.933 181 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 181 A C 2.240 179.818 177.584 -0.010 0.000 1.175 181 A CA 1.191 53.229 52.037 0.001 0.000 0.628 181 A CB -0.651 18.340 19.000 -0.015 0.000 0.814 181 A HN 0.194 nan 8.150 nan 0.000 0.444 182 I N -0.680 119.883 120.570 -0.012 0.000 2.315 182 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 182 I C 2.497 178.677 176.117 0.106 0.000 1.117 182 I CA 1.627 62.917 61.300 -0.018 0.000 1.404 182 I CB -0.281 37.716 38.000 -0.005 0.000 1.071 182 I HN 0.400 nan 8.210 nan 0.000 0.419 183 E N 1.730 121.994 120.200 0.106 0.000 2.072 183 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 183 E C 2.169 178.885 176.600 0.193 0.000 0.985 183 E CA 1.225 57.721 56.400 0.160 0.000 0.801 183 E CB -0.366 29.395 29.700 0.102 0.000 0.750 183 E HN 0.360 nan 8.360 nan 0.000 0.452 184 L N 0.048 121.339 121.223 0.114 0.000 2.046 184 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 184 L C 2.149 179.066 176.870 0.079 0.000 1.077 184 L CA 2.059 56.950 54.840 0.086 0.000 0.747 184 L CB -1.093 40.999 42.059 0.054 0.000 0.896 184 L HN 0.295 nan 8.230 nan 0.000 0.432 185 A N -0.653 122.215 122.820 0.080 0.000 1.902 185 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 185 A C 2.162 179.926 177.584 0.299 0.000 1.181 185 A CA 1.782 53.866 52.037 0.079 0.000 0.623 185 A CB -1.084 17.827 19.000 -0.148 0.000 0.818 185 A HN 0.654 nan 8.150 nan 0.000 0.443 186 Y N 0.482 120.978 120.300 0.326 0.000 2.145 186 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 186 Y C 2.384 178.347 175.900 0.106 0.000 1.145 186 Y CA 1.936 60.184 58.100 0.248 0.000 1.148 186 Y CB -0.174 38.389 38.460 0.171 0.000 0.981 186 Y HN 0.155 nan 8.280 nan 0.000 0.507 187 R N 0.666 121.143 120.500 -0.039 0.000 2.152 187 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 187 R C 2.264 178.472 176.300 -0.153 0.000 1.117 187 R CA 1.426 57.441 56.100 -0.141 0.000 0.981 187 R CB -0.567 29.752 30.300 0.031 0.000 0.870 187 R HN 0.472 nan 8.270 nan 0.000 0.451 188 R N -0.121 120.302 120.500 -0.128 0.000 2.075 188 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 188 R C 2.326 178.524 176.300 -0.170 0.000 1.126 188 R CA 1.174 57.125 56.100 -0.248 0.000 0.963 188 R CB -0.342 29.661 30.300 -0.496 0.000 0.858 188 R HN -0.024 nan 8.270 nan 0.000 0.435 189 V N 1.570 121.469 119.914 -0.024 0.000 2.343 189 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 189 V C 2.385 178.437 176.094 -0.069 0.000 1.051 189 V CA 1.738 64.111 62.300 0.121 0.000 1.036 189 V CB -0.475 31.386 31.823 0.062 0.000 0.654 189 V HN 0.316 nan 8.190 nan 0.000 0.451 190 K N 0.327 120.563 120.400 -0.273 0.000 2.057 190 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 190 K C 2.209 178.727 176.600 -0.137 0.000 1.049 190 K CA 1.593 57.717 56.287 -0.271 0.000 0.931 190 K CB -0.331 31.888 32.500 -0.469 0.000 0.714 190 K HN 0.422 nan 8.250 nan 0.000 0.440 191 A N 0.677 123.427 122.820 -0.116 0.000 1.902 191 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 191 A C 2.247 179.811 177.584 -0.033 0.000 1.181 191 A CA 1.702 53.712 52.037 -0.046 0.000 0.623 191 A CB -0.669 18.331 19.000 -0.001 0.000 0.818 191 A HN 0.183 nan 8.150 nan 0.000 0.443 192 V N 0.169 120.042 119.914 -0.069 0.000 2.295 192 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 192 V C 2.703 178.763 176.094 -0.057 0.000 1.049 192 V CA 2.402 64.650 62.300 -0.086 0.000 1.024 192 V CB -0.811 30.832 31.823 -0.300 0.000 0.648 192 V HN 0.681 nan 8.190 nan 0.000 0.447 193 R N 0.956 121.434 120.500 -0.037 0.000 2.081 193 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 193 R C 1.817 178.097 176.300 -0.035 0.000 1.131 193 R CA 2.025 58.108 56.100 -0.029 0.000 0.960 193 R CB -0.957 29.327 30.300 -0.026 0.000 0.856 193 R HN 0.509 nan 8.270 nan 0.000 0.436 194 D N -0.033 120.346 120.400 -0.036 0.000 2.117 194 D HA -0.079 4.560 4.640 -0.000 0.000 0.197 194 D C 1.614 177.900 176.300 -0.023 0.000 0.987 194 D CA 1.799 55.783 54.000 -0.027 0.000 0.829 194 D CB -0.314 40.472 40.800 -0.023 0.000 0.961 194 D HN 0.407 nan 8.370 nan 0.000 0.460 195 A N 0.551 123.357 122.820 -0.024 0.000 2.016 195 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 195 A C 2.187 179.745 177.584 -0.043 0.000 1.162 195 A CA 1.473 53.496 52.037 -0.023 0.000 0.662 195 A CB -0.236 18.760 19.000 -0.008 0.000 0.812 195 A HN 0.212 nan 8.150 nan 0.000 0.450 196 A N -1.202 121.582 122.820 -0.059 0.000 1.975 196 A HA 0.464 4.784 4.320 -0.000 0.000 0.215 196 A C 1.487 179.037 177.584 -0.056 0.000 1.170 196 A CA 1.392 53.381 52.037 -0.080 0.000 0.656 196 A CB -0.813 18.125 19.000 -0.105 0.000 0.821 196 A HN 2.078 nan 8.150 nan 0.000 0.449 197 G N -1.426 107.349 108.800 -0.041 0.000 2.663 197 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 197 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 197 G C -1.527 173.355 174.900 -0.030 0.000 1.288 197 G CA -0.201 44.880 45.100 -0.031 0.000 0.836 197 G HN 0.154 nan 8.290 nan 0.000 0.584 198 P HA -0.004 nan 4.420 nan 0.000 0.226 198 P C 0.950 178.237 177.300 -0.021 0.000 1.153 198 P CA 1.518 64.606 63.100 -0.020 0.000 0.777 198 P CB 0.156 31.847 31.700 -0.015 0.000 0.794 199 E N -0.816 119.370 120.200 -0.023 0.000 2.442 199 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 199 E C 0.675 177.260 176.600 -0.026 0.000 1.030 199 E CA -0.108 56.279 56.400 -0.021 0.000 0.869 199 E CB 0.078 29.768 29.700 -0.017 0.000 0.857 199 E HN 0.211 nan 8.360 nan 0.000 0.505 200 I N 2.538 123.086 120.570 -0.037 0.000 2.474 200 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 200 I C 0.579 176.668 176.117 -0.047 0.000 1.048 200 I CA -0.075 61.197 61.300 -0.047 0.000 1.383 200 I CB 0.636 38.593 38.000 -0.071 0.000 1.412 200 I HN -0.020 nan 8.210 nan 0.000 0.531 201 E N 6.130 126.300 120.200 -0.050 0.000 2.313 201 E HA 0.469 4.819 4.350 -0.000 0.000 0.276 201 E C -0.626 175.918 176.600 -0.093 0.000 1.031 201 E CA -0.345 56.012 56.400 -0.070 0.000 0.857 201 E CB 1.475 31.134 29.700 -0.069 0.000 1.040 201 E HN 0.395 nan 8.360 nan 0.000 0.408 205 D N 4.146 124.251 120.400 -0.492 0.000 2.349 205 D HA 0.503 5.143 4.640 -0.000 0.000 0.232 205 D C 0.573 176.774 176.300 -0.165 0.000 1.071 205 D CA -0.313 53.490 54.000 -0.328 0.000 0.832 205 D CB 1.950 42.397 40.800 -0.588 0.000 1.086 205 D HN 0.496 nan 8.370 nan 0.000 0.504 206 L N 2.289 123.480 121.223 -0.053 0.000 2.567 206 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 206 L C 1.261 178.123 176.870 -0.013 0.000 1.119 206 L CA -0.136 54.696 54.840 -0.013 0.000 0.871 206 L CB -0.165 41.889 42.059 -0.009 0.000 1.036 206 L HN 0.464 nan 8.230 nan 0.000 0.459 207 S N 0.694 116.373 115.700 -0.034 0.000 3.486 207 S HA -0.242 4.228 4.470 -0.000 0.000 0.371 207 S C 1.128 175.659 174.600 -0.116 0.000 1.001 207 S CA 1.050 59.164 58.200 -0.145 0.000 1.164 207 S CB -1.123 61.747 63.200 -0.550 0.000 0.911 207 S HN 0.918 nan 8.310 nan 0.000 0.472 208 G N -1.410 107.359 108.800 -0.052 0.000 2.352 208 G HA2 0.240 4.200 3.960 -0.000 0.000 0.204 208 G HA3 0.240 4.200 3.960 -0.000 0.000 0.204 208 G C 1.123 176.016 174.900 -0.012 0.000 1.004 208 G CA 0.659 45.744 45.100 -0.026 0.000 0.648 208 G HN 2.203 nan 8.290 nan 0.000 0.491 209 G N -0.054 108.734 108.800 -0.018 0.000 2.574 209 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.282 209 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.282 209 G C 0.487 175.374 174.900 -0.023 0.000 1.257 209 G CA 0.733 45.819 45.100 -0.023 0.000 0.956 209 G HN 1.349 nan 8.290 nan 0.000 0.560 210 L N -0.322 120.888 121.223 -0.023 0.000 2.798 210 L HA 0.638 4.978 4.340 -0.000 0.000 0.230 210 L C 1.573 178.442 176.870 -0.002 0.000 1.868 210 L CA -0.283 54.546 54.840 -0.018 0.000 2.126 210 L CB 0.227 42.268 42.059 -0.030 0.000 2.569 210 L HN 0.930 nan 8.230 nan 0.000 0.592 211 T N -3.466 111.088 114.554 0.000 0.000 2.882 211 T HA 0.116 4.466 4.350 -0.000 0.000 0.287 211 T C 0.956 175.662 174.700 0.011 0.000 1.014 211 T CA -0.330 61.773 62.100 0.005 0.000 1.049 211 T CB 1.176 70.046 68.868 0.003 0.000 1.001 211 T HN 0.498 nan 8.240 nan 0.000 0.525 212 T N 1.736 116.297 114.554 0.011 0.000 2.653 212 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 212 T C 1.830 176.541 174.700 0.019 0.000 1.035 212 T CA 1.994 64.103 62.100 0.014 0.000 1.154 212 T CB -0.635 68.239 68.868 0.010 0.000 0.862 212 T HN 0.928 nan 8.240 nan 0.000 0.441 213 D N 1.506 121.915 120.400 0.016 0.000 2.084 213 D HA -0.159 4.480 4.640 -0.000 0.000 0.194 213 D C 1.915 178.231 176.300 0.028 0.000 0.990 213 D CA 1.119 55.130 54.000 0.018 0.000 0.826 213 D CB -0.512 40.295 40.800 0.012 0.000 0.971 213 D HN 0.240 nan 8.370 nan 0.000 0.453 214 E N 0.137 120.354 120.200 0.027 0.000 2.150 214 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 214 E C 2.232 178.877 176.600 0.074 0.000 0.985 214 E CA 0.895 57.319 56.400 0.040 0.000 0.814 214 E CB -0.506 29.206 29.700 0.019 0.000 0.752 214 E HN 0.406 nan 8.360 nan 0.000 0.466 215 T N 1.483 116.074 114.554 0.062 0.000 2.777 215 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 215 T C 2.100 176.870 174.700 0.118 0.000 1.040 215 T CA 0.722 62.879 62.100 0.095 0.000 1.141 215 T CB -0.146 68.757 68.868 0.058 0.000 0.868 215 T HN 0.106 nan 8.240 nan 0.000 0.444 216 I N 0.766 121.378 120.570 0.070 0.000 2.226 216 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 216 I C 2.784 178.932 176.117 0.051 0.000 1.100 216 I CA 1.302 62.632 61.300 0.049 0.000 1.374 216 I CB -0.335 37.682 38.000 0.028 0.000 1.057 216 I HN 0.149 nan 8.210 nan 0.000 0.413 217 R N 0.730 121.267 120.500 0.063 0.000 2.083 217 R HA -0.256 4.084 4.340 -0.000 0.000 0.237 217 R C 2.456 178.805 176.300 0.081 0.000 1.137 217 R CA 2.017 58.149 56.100 0.054 0.000 0.951 217 R CB -0.507 29.826 30.300 0.056 0.000 0.851 217 R HN 0.249 nan 8.270 nan 0.000 0.434 218 F N 0.964 120.908 119.950 -0.010 0.000 2.102 218 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 218 F C 2.219 178.026 175.800 0.011 0.000 1.105 218 F CA 1.480 59.481 58.000 0.003 0.000 1.239 218 F CB -0.660 38.344 39.000 0.008 0.000 0.991 218 F HN 0.108 nan 8.300 nan 0.000 0.474 219 C N 0.868 120.156 119.300 -0.019 0.000 2.413 219 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 219 C C 2.814 177.717 174.990 -0.144 0.000 1.248 219 C CA 1.254 60.201 59.018 -0.119 0.000 1.742 219 C CB -1.358 26.384 27.740 0.003 0.000 2.017 219 C HN 0.448 nan 8.230 nan 0.000 0.481 220 R N 0.676 121.124 120.500 -0.087 0.000 2.092 220 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 220 R C 2.296 178.531 176.300 -0.108 0.000 1.119 220 R CA 1.148 57.203 56.100 -0.076 0.000 0.970 220 R CB -0.294 29.979 30.300 -0.045 0.000 0.864 220 R HN 0.546 nan 8.270 nan 0.000 0.440 221 K N 1.436 121.744 120.400 -0.154 0.000 2.097 221 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 221 K C 1.851 178.383 176.600 -0.113 0.000 1.049 221 K CA 1.306 57.485 56.287 -0.181 0.000 0.933 221 K CB 0.015 32.366 32.500 -0.247 0.000 0.717 221 K HN 0.298 nan 8.250 nan 0.000 0.442 222 I N -3.460 116.985 120.570 -0.208 0.000 3.793 222 I HA 0.207 4.377 4.170 -0.000 0.000 0.315 222 I C 1.644 177.703 176.117 -0.097 0.000 1.275 222 I CA 0.283 61.503 61.300 -0.133 0.000 1.214 222 I CB -0.044 37.752 38.000 -0.340 0.000 1.018 222 I HN -0.017 nan 8.210 nan 0.000 0.439 223 G N 2.042 110.788 108.800 -0.090 0.000 2.442 223 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 223 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 223 G C 1.238 176.117 174.900 -0.034 0.000 1.141 223 G CA 0.867 45.931 45.100 -0.060 0.000 0.763 223 G HN 0.466 nan 8.290 nan 0.000 0.554 224 E N 0.165 120.356 120.200 -0.016 0.000 2.472 224 E HA 0.073 4.423 4.350 -0.000 0.000 0.200 224 E C 2.051 178.650 176.600 -0.000 0.000 1.046 224 E CA 0.149 56.548 56.400 -0.001 0.000 0.871 224 E CB -0.144 29.566 29.700 0.016 0.000 0.806 224 E HN 0.456 nan 8.360 nan 0.000 0.533 225 L N 0.312 121.529 121.223 -0.010 0.000 2.611 225 L HA 0.107 4.447 4.340 -0.000 0.000 0.229 225 L C -0.071 176.782 176.870 -0.028 0.000 1.137 225 L CA -0.207 54.621 54.840 -0.021 0.000 0.901 225 L CB -0.322 41.713 42.059 -0.039 0.000 1.098 225 L HN 0.057 nan 8.230 nan 0.000 0.456 226 D N 1.554 121.936 120.400 -0.030 0.000 3.133 226 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 226 D C -0.445 175.827 176.300 -0.047 0.000 1.136 226 D CA 0.280 54.261 54.000 -0.032 0.000 0.898 226 D CB -0.329 40.456 40.800 -0.025 0.000 0.959 226 D HN -0.053 nan 8.370 nan 0.000 0.415 227 I N 2.022 122.555 120.570 -0.061 0.000 2.365 227 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 227 I C 2.177 178.237 176.117 -0.095 0.000 1.004 227 I CA -0.632 60.611 61.300 -0.095 0.000 1.311 227 I CB 0.618 38.550 38.000 -0.112 0.000 1.401 227 I HN 0.492 nan 8.210 nan 0.000 0.491 228 C N 7.416 126.619 119.300 -0.162 0.000 2.432 228 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 228 C C 0.637 175.623 174.990 -0.007 0.000 1.249 228 C CA 0.746 59.684 59.018 -0.133 0.000 1.725 228 C CB -0.758 26.821 27.740 -0.270 0.000 2.028 228 C HN 0.733 nan 8.230 nan 0.000 0.477 229 F N -2.554 117.337 119.950 -0.099 0.000 2.769 229 F HA 0.552 5.079 4.527 -0.000 0.000 0.313 229 F C -1.321 174.407 175.800 -0.119 0.000 1.146 229 F CA -1.548 56.395 58.000 -0.095 0.000 0.934 229 F CB 0.655 39.603 39.000 -0.086 0.000 1.283 229 F HN -0.175 nan 8.300 nan 0.000 0.443 230 V N 1.890 121.974 119.914 0.283 0.000 2.417 230 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 230 V C -0.716 175.498 176.094 0.201 0.000 1.024 230 V CA -0.185 62.200 62.300 0.143 0.000 0.861 230 V CB 1.415 33.270 31.823 0.054 0.000 0.985 230 V HN 0.968 nan 8.190 nan 0.000 0.436 231 E N 4.526 124.821 120.200 0.158 0.000 2.216 231 E HA 0.330 4.679 4.350 -0.000 0.000 0.279 231 E C -0.187 176.425 176.600 0.019 0.000 0.997 231 E CA -0.327 56.130 56.400 0.096 0.000 0.817 231 E CB 0.740 30.522 29.700 0.136 0.000 1.096 231 E HN 0.830 nan 8.360 nan 0.000 0.393 232 E N 3.123 123.318 120.200 -0.009 0.000 2.197 232 E HA -0.170 4.180 4.350 -0.000 0.000 0.184 232 E C -1.859 174.733 176.600 -0.013 0.000 1.439 232 E CA 0.105 56.489 56.400 -0.026 0.000 0.688 232 E CB -0.433 29.246 29.700 -0.035 0.000 1.090 232 E HN 0.537 nan 8.360 nan 0.000 0.341 233 P HA -0.103 nan 4.420 nan 0.000 0.234 233 P C 0.644 177.949 177.300 0.008 0.000 1.167 233 P CA 1.028 64.137 63.100 0.015 0.000 0.763 233 P CB -0.121 31.594 31.700 0.026 0.000 0.835 234 C N -3.245 116.053 119.300 -0.004 0.000 3.318 234 C HA 0.508 4.968 4.460 -0.000 0.000 0.322 234 C C -0.310 174.679 174.990 -0.003 0.000 1.398 234 C CA -1.360 57.659 59.018 0.000 0.000 1.339 234 C CB 0.969 28.712 27.740 0.004 0.000 1.668 234 C HN -0.001 nan 8.230 nan 0.000 0.462 235 D N 1.887 122.296 120.400 0.016 0.000 2.531 235 D HA 0.133 4.773 4.640 -0.000 0.000 0.239 235 D C -1.298 175.020 176.300 0.030 0.000 1.144 235 D CA -0.505 53.517 54.000 0.036 0.000 0.869 235 D CB 1.241 42.089 40.800 0.081 0.000 1.160 235 D HN 0.399 nan 8.370 nan 0.000 0.484 236 P HA -0.109 nan 4.420 nan 0.000 0.220 236 P C 1.234 178.512 177.300 -0.038 0.000 1.144 236 P CA 0.852 63.900 63.100 -0.086 0.000 0.800 236 P CB -0.009 31.593 31.700 -0.162 0.000 0.772 237 F N -0.833 119.088 119.950 -0.048 0.000 2.325 237 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 237 F C 0.987 176.765 175.800 -0.037 0.000 1.090 237 F CA 0.157 58.137 58.000 -0.034 0.000 1.392 237 F CB 0.273 39.264 39.000 -0.014 0.000 1.053 237 F HN -0.185 nan 8.300 nan 0.000 0.521 238 D N 0.225 120.724 120.400 0.165 0.000 2.485 238 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 238 D C 0.426 176.743 176.300 0.028 0.000 1.112 238 D CA -0.008 54.035 54.000 0.072 0.000 0.911 238 D CB 0.027 40.853 40.800 0.043 0.000 1.019 238 D HN 0.028 nan 8.370 nan 0.000 0.516 239 N N 1.654 120.364 118.700 0.017 0.000 2.396 239 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 239 N C 1.796 177.300 175.510 -0.010 0.000 1.028 239 N CA 0.614 53.656 53.050 -0.015 0.000 0.893 239 N CB 0.145 38.615 38.487 -0.029 0.000 0.967 239 N HN 0.518 nan 8.380 nan 0.000 0.440 240 G N 0.656 109.456 108.800 -0.001 0.000 2.402 240 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 240 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 240 G C 1.649 176.549 174.900 -0.001 0.000 1.162 240 G CA 0.977 46.076 45.100 -0.001 0.000 0.777 240 G HN 0.398 nan 8.290 nan 0.000 0.539 241 A N 0.495 123.316 122.820 0.001 0.000 1.902 241 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 241 A C 2.350 179.934 177.584 -0.000 0.000 1.181 241 A CA 1.663 53.701 52.037 0.003 0.000 0.623 241 A CB -0.492 18.511 19.000 0.006 0.000 0.818 241 A HN 0.436 nan 8.150 nan 0.000 0.443 242 L N 0.114 121.333 121.223 -0.007 0.000 2.013 242 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 242 L C 2.311 179.176 176.870 -0.010 0.000 1.073 242 L CA 2.773 57.605 54.840 -0.014 0.000 0.753 242 L CB -0.566 41.474 42.059 -0.032 0.000 0.890 242 L HN 0.486 nan 8.230 nan 0.000 0.432 243 K N -1.212 119.183 120.400 -0.008 0.000 2.026 243 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 243 K C 1.916 178.517 176.600 0.003 0.000 1.048 243 K CA 1.801 58.086 56.287 -0.002 0.000 0.929 243 K CB -0.163 32.337 32.500 -0.000 0.000 0.713 243 K HN 0.273 nan 8.250 nan 0.000 0.439 244 V N 1.719 121.635 119.914 0.003 0.000 2.332 244 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 244 V C 2.282 178.380 176.094 0.006 0.000 1.055 244 V CA 1.869 64.172 62.300 0.005 0.000 1.038 244 V CB -0.364 31.462 31.823 0.005 0.000 0.651 244 V HN 0.336 nan 8.190 nan 0.000 0.450 245 I N 0.995 121.569 120.570 0.007 0.000 2.179 245 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 245 I C 2.687 178.809 176.117 0.009 0.000 1.088 245 I CA 1.852 63.158 61.300 0.010 0.000 1.357 245 I CB -0.540 37.467 38.000 0.012 0.000 1.051 245 I HN 0.494 nan 8.210 nan 0.000 0.409 246 S N 0.410 116.114 115.700 0.006 0.000 2.419 246 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 246 S C 1.665 176.269 174.600 0.008 0.000 1.016 246 S CA 1.228 59.432 58.200 0.006 0.000 0.974 246 S CB -0.506 62.697 63.200 0.005 0.000 0.786 246 S HN 0.540 nan 8.310 nan 0.000 0.492 247 E N 0.308 120.513 120.200 0.007 0.000 2.371 247 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 247 E C 1.701 178.305 176.600 0.006 0.000 1.012 247 E CA 0.496 56.901 56.400 0.007 0.000 0.860 247 E CB 0.034 29.738 29.700 0.008 0.000 0.811 247 E HN 0.502 nan 8.360 nan 0.000 0.502 248 Q N 0.031 119.835 119.800 0.006 0.000 2.281 248 Q HA 0.203 4.543 4.340 -0.000 0.000 0.215 248 Q C 0.809 176.810 176.000 0.002 0.000 0.867 248 Q CA 0.164 55.969 55.803 0.004 0.000 0.940 248 Q CB 0.942 29.683 28.738 0.006 0.000 1.111 248 Q HN 0.374 nan 8.270 nan 0.000 0.513 249 I N -2.454 118.118 120.570 0.003 0.000 2.693 249 I HA 0.472 4.642 4.170 -0.000 0.000 0.303 249 I C -1.878 174.237 176.117 -0.003 0.000 1.025 249 I CA -2.368 58.931 61.300 -0.001 0.000 1.086 249 I CB 2.247 40.249 38.000 0.003 0.000 1.268 249 I HN -0.297 nan 8.210 nan 0.000 0.440 250 P HA 0.212 nan 4.420 nan 0.000 0.249 250 P C -0.127 177.169 177.300 -0.006 0.000 1.229 250 P CA 0.317 63.412 63.100 -0.009 0.000 0.788 250 P CB 0.338 32.029 31.700 -0.016 0.000 1.072 251 L N 1.048 122.269 121.223 -0.004 0.000 2.307 251 L HA 0.449 4.789 4.340 -0.000 0.000 0.282 251 L C -2.358 174.529 176.870 0.028 0.000 1.051 251 L CA -2.545 52.299 54.840 0.007 0.000 0.804 251 L CB 0.800 42.858 42.059 -0.003 0.000 1.197 251 L HN -0.278 nan 8.230 nan 0.000 0.431 252 P HA 0.284 nan 4.420 nan 0.000 0.275 252 P C -0.732 176.610 177.300 0.071 0.000 1.228 252 P CA -0.002 63.133 63.100 0.057 0.000 0.786 252 P CB 0.798 32.549 31.700 0.084 0.000 0.927 253 I N 1.323 121.900 120.570 0.012 0.000 2.562 253 I HA 0.672 4.842 4.170 -0.000 0.000 0.301 253 I C -0.048 175.990 176.117 -0.132 0.000 1.003 253 I CA -0.819 60.470 61.300 -0.017 0.000 1.127 253 I CB 1.935 39.926 38.000 -0.016 0.000 1.304 253 I HN 0.288 nan 8.210 nan 0.000 0.446 254 A N 5.455 128.158 122.820 -0.194 0.000 2.393 254 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 254 A C -0.834 176.648 177.584 -0.169 0.000 1.050 254 A CA -0.493 51.343 52.037 -0.335 0.000 0.724 254 A CB 1.681 20.152 19.000 -0.882 0.000 1.248 254 A HN 0.627 nan 8.150 nan 0.000 0.424 255 V N -0.989 118.849 119.914 -0.126 0.000 3.202 255 V HA 1.000 5.120 4.120 -0.000 0.000 0.306 255 V C 0.392 176.454 176.094 -0.052 0.000 1.283 255 V CA 0.005 62.247 62.300 -0.097 0.000 1.065 255 V CB 1.134 32.879 31.823 -0.129 0.000 1.079 255 V HN 2.447 nan 8.190 nan 0.000 0.448 256 G N -0.133 108.604 108.800 -0.104 0.000 2.813 256 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.194 256 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.194 256 G C 0.751 175.619 174.900 -0.053 0.000 1.010 256 G CA 0.636 45.724 45.100 -0.020 0.000 0.771 256 G HN 1.119 nan 8.290 nan 0.000 0.485 257 E N 0.403 120.556 120.200 -0.078 0.000 2.171 257 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 257 E C 1.718 178.209 176.600 -0.180 0.000 0.997 257 E CA 0.916 57.229 56.400 -0.145 0.000 0.810 257 E CB -0.033 29.545 29.700 -0.203 0.000 0.738 257 E HN 0.477 nan 8.360 nan 0.000 0.467 258 R N -0.028 120.299 120.500 -0.288 0.000 2.748 258 R HA 0.258 4.598 4.340 -0.000 0.000 0.395 258 R C -1.279 174.468 176.300 -0.921 0.000 1.128 258 R CA -0.300 55.555 56.100 -0.409 0.000 1.042 258 R CB 1.529 31.726 30.300 -0.171 0.000 1.392 258 R HN -0.090 nan 8.270 nan 0.000 0.582 259 V N 0.931 120.148 119.914 -1.163 0.000 2.680 259 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 259 V C -0.989 174.337 176.094 -1.279 0.000 1.052 259 V CA -0.899 60.638 62.300 -1.273 0.000 0.908 259 V CB 1.792 32.721 31.823 -1.490 0.000 1.001 259 V HN 0.172 nan 8.190 nan 0.000 0.431 260 Y N 1.930 122.110 120.300 -0.201 0.000 2.391 260 Y HA 0.640 5.190 4.550 -0.000 0.000 0.341 260 Y C 0.579 176.395 175.900 -0.139 0.000 0.965 260 Y CA -0.163 57.897 58.100 -0.068 0.000 1.067 260 Y CB 2.000 40.451 38.460 -0.016 0.000 1.199 260 Y HN 0.990 nan 8.280 nan 0.000 0.450 261 T N -0.906 113.651 114.554 0.006 0.000 0.541 261 T HA -0.253 4.097 4.350 -0.000 0.000 0.774 261 T C 0.702 175.349 174.700 -0.087 0.000 0.992 261 T CA 0.607 62.600 62.100 -0.179 0.000 4.077 261 T CB -0.265 68.325 68.868 -0.464 0.000 2.303 261 T HN 0.889 nan 8.240 nan 0.000 0.398 262 R N 0.277 120.559 120.500 -0.363 0.000 2.105 262 R HA 0.067 4.407 4.340 -0.000 0.000 0.239 262 R C 2.472 178.749 176.300 -0.039 0.000 1.135 262 R CA 2.388 58.355 56.100 -0.221 0.000 0.967 262 R CB -0.526 29.540 30.300 -0.390 0.000 0.861 262 R HN 0.699 nan 8.270 nan 0.000 0.442 263 F N -0.678 119.298 119.950 0.042 0.000 2.171 263 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 263 F C 2.567 178.367 175.800 0.001 0.000 1.090 263 F CA 0.573 58.599 58.000 0.043 0.000 1.293 263 F CB -0.454 38.597 39.000 0.086 0.000 1.013 263 F HN 0.192 nan 8.300 nan 0.000 0.486 264 G N -0.281 108.583 108.800 0.108 0.000 2.394 264 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 264 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 264 G C 1.339 176.046 174.900 -0.321 0.000 1.165 264 G CA 0.286 45.327 45.100 -0.097 0.000 0.784 264 G HN 0.241 nan 8.290 nan 0.000 0.535 265 F N 0.815 120.566 119.950 -0.331 0.000 2.407 265 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 265 F C 2.622 177.921 175.800 -0.835 0.000 1.097 265 F CA 0.909 58.493 58.000 -0.693 0.000 1.422 265 F CB 0.010 38.522 39.000 -0.812 0.000 1.067 265 F HN 0.032 nan 8.300 nan 0.000 0.539 266 R N 1.210 121.612 120.500 -0.164 0.000 2.091 266 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 266 R C 1.971 178.209 176.300 -0.102 0.000 1.136 266 R CA 1.710 57.815 56.100 0.008 0.000 0.959 266 R CB -0.211 30.171 30.300 0.136 0.000 0.856 266 R HN 0.203 nan 8.270 nan 0.000 0.437 267 K N 0.021 120.335 120.400 -0.144 0.000 2.147 267 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 267 K C 2.061 178.547 176.600 -0.190 0.000 1.049 267 K CA 1.102 57.312 56.287 -0.129 0.000 0.936 267 K CB -0.026 32.407 32.500 -0.113 0.000 0.722 267 K HN 0.218 nan 8.250 nan 0.000 0.446 268 I N 0.523 120.888 120.570 -0.342 0.000 2.233 268 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 268 I C 2.159 178.145 176.117 -0.219 0.000 1.093 268 I CA 1.462 62.566 61.300 -0.326 0.000 1.380 268 I CB -1.175 36.540 38.000 -0.474 0.000 1.067 268 I HN 0.091 nan 8.210 nan 0.000 0.413 269 F N 1.553 121.336 119.950 -0.278 0.000 2.126 269 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 269 F C 2.519 177.954 175.800 -0.609 0.000 1.096 269 F CA 0.917 58.527 58.000 -0.650 0.000 1.255 269 F CB -0.421 37.938 39.000 -1.068 0.000 0.997 269 F HN 0.190 nan 8.300 nan 0.000 0.479 270 E N 0.489 120.601 120.200 -0.147 0.000 2.338 270 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 270 E C 2.109 178.720 176.600 0.018 0.000 1.007 270 E CA 0.697 57.089 56.400 -0.013 0.000 0.849 270 E CB -0.201 29.516 29.700 0.028 0.000 0.774 270 E HN 0.530 nan 8.360 nan 0.000 0.506 271 L N 0.357 121.570 121.223 -0.016 0.000 2.240 271 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 271 L C 0.783 177.671 176.870 0.030 0.000 1.106 271 L CA 0.356 55.197 54.840 0.002 0.000 0.793 271 L CB -0.211 41.833 42.059 -0.025 0.000 0.927 271 L HN 0.080 nan 8.230 nan 0.000 0.446 272 Q N -0.668 119.161 119.800 0.047 0.000 2.435 272 Q HA -0.271 4.069 4.340 -0.000 0.000 0.312 272 Q C 0.813 176.844 176.000 0.053 0.000 1.333 272 Q CA 0.598 56.453 55.803 0.087 0.000 0.883 272 Q CB -1.184 27.628 28.738 0.122 0.000 1.170 272 Q HN 0.637 nan 8.270 nan 0.000 0.443 273 A N -1.572 121.266 122.820 0.030 0.000 2.287 273 A HA 0.208 4.528 4.320 -0.000 0.000 0.214 273 A C 0.576 178.165 177.584 0.008 0.000 1.228 273 A CA 0.328 52.374 52.037 0.014 0.000 0.939 273 A CB 0.767 19.767 19.000 -0.001 0.000 0.992 273 A HN 0.488 nan 8.150 nan 0.000 0.502 274 C N -1.687 117.621 119.300 0.013 0.000 2.470 274 C HA 0.696 5.156 4.460 -0.000 0.000 0.341 274 C C 1.727 176.726 174.990 0.015 0.000 1.190 274 C CA 0.129 59.147 59.018 -0.001 0.000 1.904 274 C CB 1.357 29.089 27.740 -0.014 0.000 2.354 274 C HN 0.503 nan 8.230 nan 0.000 0.509 275 G N 0.136 108.925 108.800 -0.018 0.000 2.944 275 G HA2 0.412 4.372 3.960 -0.000 0.000 0.223 275 G HA3 0.412 4.372 3.960 -0.000 0.000 0.223 275 G C 0.022 174.895 174.900 -0.045 0.000 1.071 275 G CA 0.233 45.325 45.100 -0.013 0.000 0.806 275 G HN 0.659 nan 8.290 nan 0.000 0.538 276 I N 1.480 121.991 120.570 -0.100 0.000 2.656 276 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 276 I C -0.829 175.223 176.117 -0.109 0.000 1.144 276 I CA -1.197 60.011 61.300 -0.153 0.000 1.038 276 I CB 2.512 40.289 38.000 -0.372 0.000 1.244 276 I HN 0.044 nan 8.210 nan 0.000 0.420 277 I N 2.078 122.632 120.570 -0.027 0.000 2.648 277 I HA 0.580 4.750 4.170 -0.000 0.000 0.304 277 I C -0.722 175.410 176.117 0.024 0.000 1.009 277 I CA -0.521 60.815 61.300 0.059 0.000 1.114 277 I CB 1.756 39.853 38.000 0.162 0.000 1.293 277 I HN 0.599 nan 8.210 nan 0.000 0.449 278 Q N 4.167 124.022 119.800 0.091 0.000 2.928 278 Q HA 0.367 4.707 4.340 -0.000 0.000 0.353 278 Q C -2.547 173.562 176.000 0.180 0.000 0.870 278 Q CA -1.743 54.126 55.803 0.111 0.000 0.963 278 Q CB 0.885 29.689 28.738 0.110 0.000 1.419 278 Q HN 0.512 nan 8.270 nan 0.000 0.396 279 P HA -0.032 nan 4.420 nan 0.000 0.272 279 P C -0.639 176.775 177.300 0.190 0.000 1.230 279 P CA 0.099 63.293 63.100 0.156 0.000 0.788 279 P CB 1.099 32.713 31.700 -0.144 0.000 0.949 280 D N 1.715 122.258 120.400 0.238 0.000 2.408 280 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 280 D C 1.383 177.821 176.300 0.230 0.000 1.075 280 D CA -0.666 53.508 54.000 0.290 0.000 0.832 280 D CB 0.967 42.015 40.800 0.414 0.000 1.162 280 D HN 0.313 nan 8.370 nan 0.000 0.515 281 I N 1.103 121.785 120.570 0.186 0.000 2.850 281 I HA 0.061 4.231 4.170 -0.000 0.000 0.266 281 I C 1.407 177.647 176.117 0.207 0.000 1.257 281 I CA 0.910 62.312 61.300 0.170 0.000 1.465 281 I CB 0.020 38.106 38.000 0.144 0.000 1.091 281 I HN 0.321 nan 8.210 nan 0.000 0.467 282 G N 0.691 109.624 108.800 0.222 0.000 2.939 282 G HA2 0.034 3.994 3.960 -0.000 0.000 0.210 282 G HA3 0.034 3.994 3.960 -0.000 0.000 0.210 282 G C 1.318 176.358 174.900 0.235 0.000 1.160 282 G CA 0.843 46.074 45.100 0.218 0.000 0.770 282 G HN 0.555 nan 8.290 nan 0.000 0.543 283 T N -4.242 110.482 114.554 0.282 0.000 3.048 283 T HA 0.395 4.744 4.350 -0.000 0.000 0.254 283 T C 2.321 177.288 174.700 0.445 0.000 0.942 283 T CA 1.132 63.432 62.100 0.333 0.000 0.931 283 T CB 0.003 69.108 68.868 0.395 0.000 1.220 283 T HN 0.150 nan 8.240 nan 0.000 0.503 284 A N 1.441 124.483 122.820 0.370 0.000 2.070 284 A HA 0.526 4.846 4.320 -0.000 0.000 0.220 284 A C 2.089 179.802 177.584 0.215 0.000 1.159 284 A CA 1.512 53.730 52.037 0.302 0.000 0.656 284 A CB -1.057 18.058 19.000 0.191 0.000 0.800 284 A HN 1.539 nan 8.150 nan 0.000 0.453 285 G N -4.031 104.952 108.800 0.305 0.000 2.425 285 G HA2 0.456 4.416 3.960 -0.000 0.000 0.177 285 G HA3 0.456 4.416 3.960 -0.000 0.000 0.177 285 G C 0.969 176.171 174.900 0.503 0.000 0.999 285 G CA 0.418 45.794 45.100 0.461 0.000 0.723 285 G HN 2.239 nan 8.290 nan 0.000 0.491 286 G N -0.913 108.076 108.800 0.316 0.000 2.353 286 G HA2 0.309 4.269 3.960 -0.000 0.000 0.615 286 G HA3 0.309 4.269 3.960 -0.000 0.000 0.615 286 G C -0.153 174.850 174.900 0.171 0.000 1.280 286 G CA -0.373 44.905 45.100 0.296 0.000 1.000 286 G HN 0.906 nan 8.290 nan 0.000 0.516 290 T N 1.162 115.611 114.554 -0.175 0.000 2.867 290 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 290 T C 1.627 176.201 174.700 -0.210 0.000 1.057 290 T CA 1.566 63.566 62.100 -0.168 0.000 1.136 290 T CB -0.140 68.688 68.868 -0.067 0.000 0.874 290 T HN 0.134 nan 8.240 nan 0.000 0.466 291 K N 1.218 121.455 120.400 -0.271 0.000 2.057 291 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 291 K C 2.128 178.557 176.600 -0.285 0.000 1.049 291 K CA 1.235 57.330 56.287 -0.320 0.000 0.931 291 K CB 0.004 32.141 32.500 -0.605 0.000 0.714 291 K HN 0.201 nan 8.250 nan 0.000 0.440 292 K N 0.350 120.567 120.400 -0.305 0.000 2.148 292 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 292 K C 2.057 178.543 176.600 -0.190 0.000 1.050 292 K CA 1.380 57.517 56.287 -0.251 0.000 0.942 292 K CB -0.073 32.256 32.500 -0.285 0.000 0.724 292 K HN 0.197 nan 8.250 nan 0.000 0.446 293 I N 0.581 121.024 120.570 -0.212 0.000 2.252 293 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 293 I C 2.224 178.269 176.117 -0.120 0.000 1.102 293 I CA 0.848 62.041 61.300 -0.177 0.000 1.385 293 I CB -0.272 37.464 38.000 -0.439 0.000 1.064 293 I HN 0.227 nan 8.210 nan 0.000 0.414 294 C N 0.882 120.086 119.300 -0.160 0.000 2.435 294 C HA 0.102 4.562 4.460 -0.000 0.000 0.279 294 C C 1.916 176.838 174.990 -0.114 0.000 1.321 294 C CA -0.037 58.912 59.018 -0.114 0.000 1.752 294 C CB -1.393 26.293 27.740 -0.091 0.000 1.959 294 C HN 0.470 nan 8.230 nan 0.000 0.500 298 E N 0.769 120.870 120.200 -0.166 0.000 2.153 298 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 298 E C 1.927 178.433 176.600 -0.155 0.000 0.988 298 E CA 1.057 57.384 56.400 -0.122 0.000 0.811 298 E CB -0.141 29.497 29.700 -0.103 0.000 0.746 298 E HN 0.662 nan 8.360 nan 0.000 0.466 299 A N 0.144 122.833 122.820 -0.220 0.000 2.209 299 A HA -0.096 4.224 4.320 -0.000 0.000 0.212 299 A C 0.762 178.015 177.584 -0.551 0.000 1.158 299 A CA 0.715 52.543 52.037 -0.348 0.000 0.742 299 A CB -0.226 18.541 19.000 -0.388 0.000 0.790 299 A HN 0.244 nan 8.150 nan 0.000 0.472 300 Y N -0.962 119.197 120.300 -0.234 0.000 2.720 300 Y HA 0.275 4.825 4.550 -0.000 0.000 0.268 300 Y C 0.542 176.383 175.900 -0.097 0.000 1.142 300 Y CA -0.666 57.337 58.100 -0.162 0.000 1.193 300 Y CB -0.212 38.127 38.460 -0.202 0.000 1.176 300 Y HN 0.390 nan 8.280 nan 0.000 0.542 304 V N 0.106 119.991 119.914 -0.049 0.000 2.540 304 V HA 0.787 4.907 4.120 -0.000 0.000 0.302 304 V C -0.471 175.582 176.094 -0.069 0.000 1.035 304 V CA -0.466 61.815 62.300 -0.032 0.000 0.873 304 V CB 1.601 33.441 31.823 0.028 0.000 0.992 304 V HN 0.917 nan 8.190 nan 0.000 0.428 305 A N 6.012 128.815 122.820 -0.028 0.000 2.842 305 A HA 0.756 5.076 4.320 -0.000 0.000 0.339 305 A C -2.733 174.918 177.584 0.113 0.000 1.177 305 A CA -1.594 50.460 52.037 0.029 0.000 0.797 305 A CB 0.405 19.446 19.000 0.069 0.000 1.094 305 A HN 0.624 nan 8.150 nan 0.000 0.474 306 P HA -0.084 nan 4.420 nan 0.000 0.263 306 P C -0.224 177.151 177.300 0.126 0.000 1.175 306 P CA 0.645 63.829 63.100 0.141 0.000 0.761 306 P CB 0.192 31.986 31.700 0.157 0.000 0.794 307 H N 3.660 122.790 119.070 0.101 0.000 2.527 307 H HA 0.428 4.984 4.556 -0.000 0.000 0.321 307 H C -0.935 174.460 175.328 0.112 0.000 1.087 307 H CA -0.525 55.597 56.048 0.124 0.000 1.337 307 H CB 0.685 30.552 29.762 0.175 0.000 1.440 307 H HN 0.173 nan 8.280 nan 0.000 0.490 308 V N 2.880 122.432 119.914 -0.604 0.000 2.711 308 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 308 V C -0.832 175.097 176.094 -0.276 0.000 1.097 308 V CA -0.891 61.211 62.300 -0.331 0.000 0.906 308 V CB 0.792 32.511 31.823 -0.173 0.000 1.015 308 V HN 0.847 nan 8.190 nan 0.000 0.427 309 C N 4.327 123.558 119.300 -0.115 0.000 3.220 309 C HA 0.923 5.383 4.460 -0.000 0.000 0.352 309 C C 0.414 175.439 174.990 0.059 0.000 1.031 309 C CA 0.872 59.826 59.018 -0.106 0.000 1.338 309 C CB -0.076 27.499 27.740 -0.274 0.000 1.763 309 C HN 1.889 nan 8.230 nan 0.000 0.548 310 G N 2.804 111.634 108.800 0.051 0.000 2.500 310 G HA2 0.623 4.583 3.960 -0.000 0.000 0.299 310 G HA3 0.623 4.583 3.960 -0.000 0.000 0.299 310 G C -0.266 174.708 174.900 0.123 0.000 1.242 310 G CA 0.363 45.529 45.100 0.109 0.000 0.859 310 G HN 1.449 nan 8.290 nan 0.000 0.481 311 S N -0.550 115.220 115.700 0.117 0.000 2.617 311 S HA 0.328 4.798 4.470 -0.000 0.000 0.255 311 S C 1.508 176.194 174.600 0.144 0.000 1.318 311 S CA 0.960 59.240 58.200 0.135 0.000 0.978 311 S CB 1.002 64.240 63.200 0.063 0.000 0.961 311 S HN 0.835 nan 8.310 nan 0.000 0.582 312 S N 0.270 116.070 115.700 0.166 0.000 2.469 312 S HA -0.056 4.414 4.470 -0.000 0.000 0.238 312 S C 1.523 176.183 174.600 0.099 0.000 0.998 312 S CA 0.794 59.084 58.200 0.150 0.000 0.957 312 S CB -0.755 62.548 63.200 0.172 0.000 0.764 312 S HN 0.610 nan 8.310 nan 0.000 0.514 313 L N 1.922 123.196 121.223 0.085 0.000 1.988 313 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 313 L C 1.937 178.856 176.870 0.081 0.000 1.071 313 L CA 1.569 56.453 54.840 0.074 0.000 0.744 313 L CB -0.652 41.448 42.059 0.068 0.000 0.893 313 L HN 0.298 nan 8.230 nan 0.000 0.433 314 I N -0.770 119.854 120.570 0.091 0.000 2.361 314 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 314 I C 2.438 178.607 176.117 0.086 0.000 1.133 314 I CA 1.486 62.845 61.300 0.099 0.000 1.413 314 I CB -0.044 38.024 38.000 0.113 0.000 1.073 314 I HN 0.536 nan 8.210 nan 0.000 0.424 315 E N -0.240 120.005 120.200 0.076 0.000 2.106 315 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 315 E C 1.925 178.546 176.600 0.034 0.000 0.984 315 E CA 1.727 58.167 56.400 0.066 0.000 0.806 315 E CB 0.070 29.807 29.700 0.060 0.000 0.750 315 E HN 0.451 nan 8.360 nan 0.000 0.458 316 T N 0.404 114.975 114.554 0.029 0.000 2.777 316 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 316 T C 1.845 176.561 174.700 0.028 0.000 1.040 316 T CA 1.088 63.196 62.100 0.012 0.000 1.141 316 T CB -0.197 68.690 68.868 0.032 0.000 0.868 316 T HN 0.281 nan 8.240 nan 0.000 0.444 317 A N 1.178 124.029 122.820 0.051 0.000 2.019 317 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 317 A C 2.475 180.096 177.584 0.062 0.000 1.164 317 A CA 1.688 53.761 52.037 0.059 0.000 0.644 317 A CB -1.028 18.023 19.000 0.085 0.000 0.805 317 A HN 0.447 nan 8.150 nan 0.000 0.449 318 T N 0.370 114.967 114.554 0.071 0.000 2.904 318 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 318 T C 1.687 176.419 174.700 0.053 0.000 1.059 318 T CA 1.175 63.328 62.100 0.088 0.000 1.137 318 T CB -0.317 68.626 68.868 0.125 0.000 0.879 318 T HN 0.413 nan 8.240 nan 0.000 0.467 319 L N 0.875 122.098 121.223 -0.000 0.000 2.201 319 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 319 L C 2.916 179.763 176.870 -0.038 0.000 1.105 319 L CA 0.838 55.629 54.840 -0.081 0.000 0.775 319 L CB -0.544 41.443 42.059 -0.120 0.000 0.913 319 L HN 0.167 nan 8.230 nan 0.000 0.440 320 Q N -0.122 119.700 119.800 0.036 0.000 2.084 320 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 320 Q C 2.289 178.331 176.000 0.071 0.000 0.978 320 Q CA 1.587 57.451 55.803 0.102 0.000 0.844 320 Q CB -0.402 28.343 28.738 0.011 0.000 0.898 320 Q HN 0.423 nan 8.270 nan 0.000 0.426 321 L N 1.211 122.468 121.223 0.057 0.000 2.023 321 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 321 L C 1.918 178.785 176.870 -0.004 0.000 1.073 321 L CA 1.701 56.590 54.840 0.081 0.000 0.745 321 L CB -0.345 41.765 42.059 0.085 0.000 0.900 321 L HN 0.122 nan 8.230 nan 0.000 0.435 322 E N -0.197 119.954 120.200 -0.083 0.000 2.267 322 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 322 E C 2.002 178.350 176.600 -0.420 0.000 0.998 322 E CA 0.885 57.096 56.400 -0.315 0.000 0.830 322 E CB -0.290 29.120 29.700 -0.484 0.000 0.751 322 E HN 0.667 nan 8.360 nan 0.000 0.491 323 A N 1.356 123.996 122.820 -0.299 0.000 2.067 323 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 323 A C 1.949 179.378 177.584 -0.258 0.000 1.156 323 A CA 0.950 52.764 52.037 -0.371 0.000 0.683 323 A CB -0.126 18.519 19.000 -0.592 0.000 0.808 323 A HN 0.177 nan 8.150 nan 0.000 0.455 324 N N 0.178 118.808 118.700 -0.115 0.000 2.407 324 N HA 0.059 4.799 4.740 -0.000 0.000 0.182 324 N C 0.679 176.185 175.510 -0.008 0.000 1.079 324 N CA 0.088 53.127 53.050 -0.019 0.000 0.882 324 N CB 0.171 38.729 38.487 0.117 0.000 1.106 324 N HN 0.557 nan 8.380 nan 0.000 0.461 325 I N 1.181 121.749 120.570 -0.004 0.000 2.634 325 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 325 I C 1.520 177.660 176.117 0.038 0.000 1.124 325 I CA -0.198 61.110 61.300 0.014 0.000 1.417 325 I CB 1.103 39.128 38.000 0.041 0.000 1.396 325 I HN -0.116 nan 8.210 nan 0.000 0.571 326 T N 0.521 115.088 114.554 0.021 0.000 2.985 326 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 326 T C 1.013 175.746 174.700 0.055 0.000 1.076 326 T CA 0.742 62.858 62.100 0.028 0.000 1.135 326 T CB -0.541 68.326 68.868 -0.001 0.000 0.890 326 T HN 0.836 nan 8.240 nan 0.000 0.480 327 N N 0.969 119.702 118.700 0.055 0.000 2.558 327 N HA 0.178 4.918 4.740 -0.000 0.000 0.281 327 N C -0.363 175.202 175.510 0.092 0.000 1.219 327 N CA -0.872 52.208 53.050 0.050 0.000 0.942 327 N CB -0.718 37.771 38.487 0.003 0.000 1.241 327 N HN 0.445 nan 8.380 nan 0.000 0.511 331 H N 3.659 122.870 119.070 0.235 0.000 2.472 331 H HA 0.468 5.024 4.556 -0.000 0.000 0.338 331 H C -1.007 174.141 175.328 -0.300 0.000 1.133 331 H CA -0.218 55.903 56.048 0.122 0.000 1.216 331 H CB 1.464 31.328 29.762 0.170 0.000 1.497 331 H HN 0.524 nan 8.280 nan 0.000 0.500 332 E N 3.602 123.168 120.200 -1.055 0.000 2.174 332 E HA 0.206 4.556 4.350 -0.000 0.000 0.282 332 E C -1.338 174.774 176.600 -0.814 0.000 0.992 332 E CA -0.755 54.871 56.400 -1.290 0.000 0.803 332 E CB 0.563 29.719 29.700 -0.906 0.000 1.090 332 E HN 0.689 nan 8.360 nan 0.000 0.396 333 H N 3.007 121.669 119.070 -0.680 0.000 2.806 333 H HA 0.300 4.856 4.556 -0.000 0.000 0.367 333 H C -1.882 173.161 175.328 -0.475 0.000 1.136 333 H CA -0.642 55.209 56.048 -0.327 0.000 1.178 333 H CB 0.900 30.754 29.762 0.153 0.000 1.718 333 H HN 0.501 nan 8.280 nan 0.000 0.540 334 Y N 6.004 125.757 120.300 -0.911 0.000 2.919 334 Y HA 0.220 4.770 4.550 -0.000 0.000 0.341 334 Y C -1.638 173.776 175.900 -0.809 0.000 1.045 334 Y CA -2.054 55.515 58.100 -0.886 0.000 1.218 334 Y CB 1.092 38.632 38.460 -1.533 0.000 1.137 334 Y HN 0.611 nan 8.280 nan 0.000 0.577 335 P HA -0.250 nan 4.420 nan 0.000 0.216 335 P C 1.219 178.537 177.300 0.031 0.000 1.150 335 P CA 1.789 64.849 63.100 -0.067 0.000 0.837 335 P CB 0.421 32.206 31.700 0.141 0.000 0.786 336 A N -1.442 121.434 122.820 0.094 0.000 2.167 336 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 336 A C 1.770 179.469 177.584 0.191 0.000 1.151 336 A CA 0.459 52.578 52.037 0.136 0.000 0.735 336 A CB -1.407 17.662 19.000 0.115 0.000 0.802 336 A HN -0.001 nan 8.150 nan 0.000 0.467 337 F N 0.400 120.262 119.950 -0.147 0.000 2.293 337 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 337 F C 1.949 177.519 175.800 -0.382 0.000 1.086 337 F CA 1.278 59.162 58.000 -0.193 0.000 1.375 337 F CB -0.315 38.581 39.000 -0.174 0.000 1.045 337 F HN 0.083 nan 8.300 nan 0.000 0.516 338 K N 0.135 120.342 120.400 -0.321 0.000 2.217 338 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 338 K C 2.062 178.507 176.600 -0.259 0.000 1.051 338 K CA 0.906 56.762 56.287 -0.719 0.000 0.952 338 K CB -0.645 31.596 32.500 -0.430 0.000 0.736 338 K HN 0.118 nan 8.250 nan 0.000 0.453 339 A N 0.767 123.528 122.820 -0.098 0.000 2.206 339 A HA -0.008 4.312 4.320 -0.000 0.000 0.211 339 A C -0.175 177.405 177.584 -0.007 0.000 1.158 339 A CA 0.123 52.147 52.037 -0.021 0.000 0.761 339 A CB -0.266 18.733 19.000 -0.002 0.000 0.801 339 A HN 0.114 nan 8.150 nan 0.000 0.473 340 D N 2.058 122.444 120.400 -0.024 0.000 2.458 340 D HA 0.139 4.779 4.640 -0.000 0.000 0.243 340 D C -0.452 175.877 176.300 0.049 0.000 1.146 340 D CA 0.319 54.307 54.000 -0.019 0.000 0.877 340 D CB 0.492 41.251 40.800 -0.069 0.000 1.176 340 D HN 0.244 nan 8.370 nan 0.000 0.461 341 D N 1.614 122.027 120.400 0.021 0.000 2.401 341 D HA 0.287 4.927 4.640 -0.000 0.000 0.254 341 D C 1.389 177.720 176.300 0.052 0.000 1.192 341 D CA 0.510 54.533 54.000 0.039 0.000 0.885 341 D CB 1.120 41.931 40.800 0.018 0.000 1.147 341 D HN 0.653 nan 8.370 nan 0.000 0.478 342 G N 2.636 111.483 108.800 0.078 0.000 2.179 342 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 342 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 342 G C 0.206 175.154 174.900 0.079 0.000 0.990 342 G CA -0.276 44.867 45.100 0.072 0.000 0.646 342 G HN 0.551 nan 8.290 nan 0.000 0.517 343 Y N 1.408 121.713 120.300 0.008 0.000 2.712 343 Y HA 0.403 4.953 4.550 -0.000 0.000 0.333 343 Y C 0.284 176.200 175.900 0.028 0.000 1.225 343 Y CA 0.228 58.335 58.100 0.011 0.000 1.499 343 Y CB 0.865 39.343 38.460 0.029 0.000 1.288 343 Y HN 0.186 nan 8.280 nan 0.000 0.575 344 V N 7.236 126.647 119.914 -0.839 0.000 2.326 344 V HA 0.171 4.291 4.120 -0.000 0.000 0.281 344 V C -0.430 175.116 176.094 -0.914 0.000 1.015 344 V CA -0.941 60.983 62.300 -0.627 0.000 0.823 344 V CB 1.039 32.659 31.823 -0.338 0.000 1.009 344 V HN 0.709 nan 8.190 nan 0.000 0.436 345 E N 3.769 123.607 120.200 -0.603 0.000 2.290 345 E HA 0.192 4.542 4.350 -0.000 0.000 0.277 345 E C 0.619 177.143 176.600 -0.128 0.000 1.035 345 E CA 0.013 56.264 56.400 -0.249 0.000 0.873 345 E CB 1.587 31.329 29.700 0.071 0.000 1.029 345 E HN 0.527 nan 8.360 nan 0.000 0.419 346 V N 2.863 122.735 119.914 -0.069 0.000 3.644 346 V HA 0.359 4.479 4.120 -0.000 0.000 0.267 346 V C 0.437 176.526 176.094 -0.008 0.000 1.277 346 V CA 0.040 62.308 62.300 -0.053 0.000 1.096 346 V CB -0.377 31.410 31.823 -0.060 0.000 0.828 346 V HN 0.434 nan 8.190 nan 0.000 0.446 347 L N 0.257 121.501 121.223 0.034 0.000 2.342 347 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 347 L C 1.180 178.082 176.870 0.053 0.000 1.008 347 L CA -0.531 54.336 54.840 0.045 0.000 0.818 347 L CB 2.043 44.140 42.059 0.064 0.000 1.296 347 L HN -0.028 nan 8.230 nan 0.000 0.427 348 E N 1.531 121.757 120.200 0.042 0.000 2.150 348 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 348 E C -0.205 176.428 176.600 0.053 0.000 0.985 348 E CA 1.193 57.619 56.400 0.043 0.000 0.814 348 E CB 0.162 29.881 29.700 0.032 0.000 0.752 348 E HN 0.636 nan 8.360 nan 0.000 0.466 349 N N 0.533 119.267 118.700 0.058 0.000 2.791 349 N HA 0.220 4.960 4.740 -0.000 0.000 0.265 349 N C -2.736 172.823 175.510 0.081 0.000 1.580 349 N CA -1.327 51.761 53.050 0.064 0.000 0.809 349 N CB 0.961 39.478 38.487 0.050 0.000 1.178 349 N HN -0.063 nan 8.380 nan 0.000 0.499 350 P HA 0.118 nan 4.420 nan 0.000 0.266 350 P C -2.371 175.014 177.300 0.141 0.000 1.195 350 P CA -0.689 62.490 63.100 0.133 0.000 0.768 350 P CB 0.170 31.975 31.700 0.175 0.000 0.838 351 P HA -0.001 nan 4.420 nan 0.000 0.261 351 P C -0.123 177.407 177.300 0.383 0.000 1.203 351 P CA 0.307 63.532 63.100 0.209 0.000 0.767 351 P CB 0.137 31.864 31.700 0.045 0.000 0.785 352 S N 3.450 119.296 115.700 0.243 0.000 2.508 352 S HA 0.461 4.931 4.470 -0.000 0.000 0.284 352 S C 0.611 175.034 174.600 -0.295 0.000 1.192 352 S CA -0.781 57.465 58.200 0.076 0.000 1.070 352 S CB 0.514 63.725 63.200 0.018 0.000 1.004 352 S HN 0.162 nan 8.310 nan 0.000 0.493 353 I N 1.654 121.882 120.570 -0.571 0.000 3.184 353 I HA 0.468 4.638 4.170 -0.000 0.000 0.216 353 I C 1.068 176.850 176.117 -0.559 0.000 1.293 353 I CA 0.304 60.976 61.300 -1.047 0.000 0.817 353 I CB 0.062 37.639 38.000 -0.704 0.000 1.690 353 I HN 0.864 nan 8.210 nan 0.000 0.944 354 S N -0.055 115.353 115.700 -0.487 0.000 2.810 354 S HA 0.186 4.656 4.470 -0.000 0.000 0.155 354 S C -0.278 174.193 174.600 -0.215 0.000 0.649 354 S CA 0.088 58.123 58.200 -0.275 0.000 0.817 354 S CB -0.995 62.082 63.200 -0.205 0.000 1.488 354 S HN 0.746 nan 8.310 nan 0.000 0.504 355 S N 1.518 117.073 115.700 -0.241 0.000 3.586 355 S HA -0.137 4.333 4.470 -0.000 0.000 0.309 355 S C 1.366 175.815 174.600 -0.252 0.000 1.195 355 S CA 1.445 59.534 58.200 -0.185 0.000 0.895 355 S CB -1.702 61.462 63.200 -0.060 0.000 0.983 355 S HN 2.513 nan 8.310 nan 0.000 0.563 356 G N -1.458 107.033 108.800 -0.516 0.000 2.176 356 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.232 356 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.232 356 G C -0.260 174.281 174.900 -0.598 0.000 0.986 356 G CA 0.228 44.934 45.100 -0.657 0.000 0.643 356 G HN 0.684 nan 8.290 nan 0.000 0.522 357 Y N -1.051 119.038 120.300 -0.352 0.000 2.509 357 Y HA 0.764 5.314 4.550 -0.000 0.000 0.341 357 Y C -0.190 175.456 175.900 -0.423 0.000 1.038 357 Y CA -1.253 56.704 58.100 -0.237 0.000 1.089 357 Y CB 1.553 39.922 38.460 -0.152 0.000 1.241 357 Y HN 0.015 nan 8.280 nan 0.000 0.468 358 F N 1.786 121.732 119.950 -0.005 0.000 2.477 358 F HA 0.364 4.891 4.527 -0.000 0.000 0.335 358 F C 0.201 175.944 175.800 -0.094 0.000 1.130 358 F CA -1.016 56.911 58.000 -0.122 0.000 0.948 358 F CB 1.283 40.112 39.000 -0.285 0.000 1.154 358 F HN 0.420 nan 8.300 nan 0.000 0.439 362 N N -0.782 117.967 118.700 0.082 0.000 2.184 362 N HA 0.299 5.039 4.740 -0.000 0.000 0.206 362 N C 0.912 176.423 175.510 0.000 0.000 1.151 362 N CA -0.015 53.075 53.050 0.068 0.000 0.878 362 N CB 0.818 39.340 38.487 0.058 0.000 1.014 362 N HN 0.579 nan 8.380 nan 0.000 0.512 363 G N 1.735 110.530 108.800 -0.009 0.000 2.572 363 G HA2 0.252 4.212 3.960 -0.000 0.000 0.261 363 G HA3 0.252 4.212 3.960 -0.000 0.000 0.261 363 G C -2.296 172.561 174.900 -0.071 0.000 1.197 363 G CA -0.832 44.251 45.100 -0.028 0.000 0.870 363 G HN -0.091 nan 8.290 nan 0.000 0.548 364 P HA 0.247 nan 4.420 nan 0.000 0.272 364 P C 1.060 178.315 177.300 -0.076 0.000 1.240 364 P CA 0.986 64.037 63.100 -0.082 0.000 0.791 364 P CB 0.672 32.343 31.700 -0.048 0.000 0.978 365 G N 0.846 109.595 108.800 -0.085 0.000 2.583 365 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.292 365 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.292 365 G C 0.894 175.749 174.900 -0.076 0.000 1.203 365 G CA 0.422 45.492 45.100 -0.051 0.000 0.987 365 G HN 0.494 nan 8.290 nan 0.000 0.554 366 L N 2.230 123.440 121.223 -0.022 0.000 2.492 366 L HA 0.351 4.691 4.340 -0.000 0.000 0.223 366 L C 2.181 179.044 176.870 -0.011 0.000 1.132 366 L CA 0.853 55.686 54.840 -0.013 0.000 0.850 366 L CB -0.640 41.438 42.059 0.032 0.000 0.966 366 L HN 1.964 nan 8.230 nan 0.000 0.454 367 G N 1.071 109.861 108.800 -0.018 0.000 2.298 367 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.287 367 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.287 367 G C 0.025 174.935 174.900 0.016 0.000 1.075 367 G CA 0.247 45.344 45.100 -0.006 0.000 0.960 367 G HN 0.555 nan 8.290 nan 0.000 0.502 368 A N -0.707 122.126 122.820 0.021 0.000 2.408 368 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 368 A C -0.364 177.237 177.584 0.027 0.000 1.040 368 A CA -0.368 51.687 52.037 0.030 0.000 0.707 368 A CB 2.134 21.157 19.000 0.038 0.000 1.235 368 A HN 1.279 nan 8.150 nan 0.000 0.418 369 V N 3.985 123.916 119.914 0.027 0.000 2.333 369 V HA 0.290 4.410 4.120 -0.000 0.000 0.274 369 V C 0.132 176.236 176.094 0.017 0.000 1.028 369 V CA -0.297 62.016 62.300 0.022 0.000 0.851 369 V CB 0.915 32.751 31.823 0.022 0.000 1.000 369 V HN 0.779 nan 8.190 nan 0.000 0.456 370 L N 5.585 126.813 121.223 0.009 0.000 2.380 370 L HA 0.392 4.732 4.340 -0.000 0.000 0.273 370 L C 0.195 177.054 176.870 -0.017 0.000 1.138 370 L CA -0.160 54.673 54.840 -0.013 0.000 0.832 370 L CB 1.021 43.061 42.059 -0.032 0.000 1.124 370 L HN 0.539 nan 8.230 nan 0.000 0.454 371 I N 4.882 125.436 120.570 -0.027 0.000 2.224 371 I HA 0.022 4.192 4.170 -0.000 0.000 0.293 371 I C 1.126 177.219 176.117 -0.040 0.000 1.155 371 I CA -0.396 60.893 61.300 -0.019 0.000 1.297 371 I CB 0.219 38.213 38.000 -0.010 0.000 1.487 371 I HN 0.611 nan 8.210 nan 0.000 0.564 372 K N 3.213 123.590 120.400 -0.038 0.000 2.242 372 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 372 K C 1.933 178.521 176.600 -0.021 0.000 1.045 372 K CA 1.231 57.490 56.287 -0.047 0.000 0.930 372 K CB -0.314 32.187 32.500 0.002 0.000 0.726 372 K HN 0.520 nan 8.250 nan 0.000 0.462 373 R N 1.073 121.570 120.500 -0.004 0.000 2.081 373 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 373 R C 1.340 177.649 176.300 0.016 0.000 1.131 373 R CA 1.539 57.645 56.100 0.010 0.000 0.960 373 R CB 0.007 30.314 30.300 0.012 0.000 0.856 373 R HN 0.144 nan 8.270 nan 0.000 0.436 374 N N 0.545 119.250 118.700 0.009 0.000 2.446 374 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 374 N C 1.572 177.142 175.510 0.100 0.000 1.054 374 N CA 1.138 54.211 53.050 0.038 0.000 0.905 374 N CB 0.149 38.636 38.487 0.001 0.000 0.973 374 N HN 0.550 nan 8.380 nan 0.000 0.448 375 I N -2.501 118.083 120.570 0.024 0.000 3.854 375 I HA 0.264 4.434 4.170 -0.000 0.000 0.312 375 I C 1.865 178.074 176.117 0.153 0.000 1.273 375 I CA 0.280 61.606 61.300 0.043 0.000 1.298 375 I CB 0.185 37.959 38.000 -0.377 0.000 1.071 375 I HN -0.278 nan 8.210 nan 0.000 0.428 376 E N 3.010 123.272 120.200 0.104 0.000 2.097 376 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 376 E C -0.506 176.173 176.600 0.132 0.000 1.000 376 E CA 2.072 58.579 56.400 0.177 0.000 0.804 376 E CB -1.474 28.284 29.700 0.095 0.000 0.740 376 E HN 0.376 nan 8.360 nan 0.000 0.454 377 P HA -0.121 nan 4.420 nan 0.000 0.221 377 P C 0.130 177.239 177.300 -0.318 0.000 1.145 377 P CA 1.134 64.096 63.100 -0.230 0.000 0.795 377 P CB -0.095 31.347 31.700 -0.429 0.000 0.775 378 Y N -2.009 118.395 120.300 0.173 0.000 2.571 378 Y HA 0.243 4.793 4.550 -0.000 0.000 0.275 378 Y C 0.840 176.926 175.900 0.309 0.000 1.179 378 Y CA -1.081 57.151 58.100 0.220 0.000 1.242 378 Y CB -0.606 37.974 38.460 0.201 0.000 1.126 378 Y HN -0.134 nan 8.280 nan 0.000 0.524 379 L N -0.104 121.331 121.223 0.354 0.000 2.559 379 L HA -0.139 4.201 4.340 -0.000 0.000 0.274 379 L C 0.541 177.502 176.870 0.152 0.000 1.205 379 L CA 0.577 55.520 54.840 0.170 0.000 0.907 379 L CB 0.353 42.461 42.059 0.082 0.000 1.153 379 L HN 0.504 nan 8.230 nan 0.000 0.490 380 W N 5.176 126.431 121.300 -0.074 0.000 2.777 380 W HA 0.580 5.240 4.660 -0.000 0.000 0.260 380 W C 0.168 176.646 176.519 -0.068 0.000 1.194 380 W CA 0.657 57.979 57.345 -0.037 0.000 1.447 380 W CB 0.345 29.799 29.460 -0.009 0.000 1.009 380 W HN 0.678 nan 8.180 nan 0.000 0.613 381 A N -0.043 122.772 122.820 -0.008 0.000 2.608 381 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 381 A C -1.270 176.264 177.584 -0.085 0.000 1.066 381 A CA -0.513 51.445 52.037 -0.132 0.000 0.676 381 A CB 1.037 19.991 19.000 -0.078 0.000 1.277 381 A HN -0.132 nan 8.150 nan 0.000 0.413 382 S N -0.547 115.100 115.700 -0.088 0.000 2.547 382 S HA 0.644 5.114 4.470 -0.000 0.000 0.281 382 S C -1.004 173.572 174.600 -0.039 0.000 1.118 382 S CA -0.390 57.773 58.200 -0.062 0.000 0.947 382 S CB 1.318 64.481 63.200 -0.062 0.000 1.053 382 S HN 1.000 nan 8.310 nan 0.000 0.482 383 C N 2.720 122.010 119.300 -0.016 0.000 2.396 383 C HA 0.925 5.385 4.460 -0.000 0.000 0.321 383 C C 0.585 175.574 174.990 -0.002 0.000 1.233 383 C CA -0.727 58.286 59.018 -0.008 0.000 1.440 383 C CB 0.445 28.190 27.740 0.008 0.000 2.110 383 C HN 1.010 nan 8.230 nan 0.000 0.473 384 T N 0.000 114.550 114.554 -0.007 0.000 3.816 384 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 384 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 384 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658