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 2wpf_1_C DATA FIRST_RESID 3 DATA SEQUENCE KAFDLVVIGA GSGGLEAGWN AATLYGKRVA VVDVQTSHGP PFYAALGGTc DATA SEQUENCE VNVGcVPKKL MVTGAQYMDH LRESAGFGWE FDGSSVKANW KKLIAAKNEA DATA SEQUENCE VLDINKSYEG MFNDTEGLDF FLGWGSLESK NVVVVRETAD PKSAVKERLQ DATA SEQUENCE ADHILLATGS WPQMPAIPGI EHCISSNEAF YLPEPPRRVL TVGGGFISVE DATA SEQUENCE FAGIFNAYKP PGGKVTLCYR NNLILRGFDE TIREEVTKQL TANGIEIMTN DATA SEQUENCE ENPAKVSLNT DGSKHVTFES GKTLDVDVVM MAIGRIPRTN DLQLGNVGVK DATA SEQUENCE LTPKGGVQVD EFSRTNVPNI YAIGDITDRL MLTPVAINEG AALVDTVFGN DATA SEQUENCE KPRKTDHTRV ASAVFSIPPI GTCGLIEEVA AKEFEKVAVY MSSFTPLMHN DATA SEQUENCE ISGSKYKKFV AKIVTNHSDG TVLGVHLLGD GAPEIIQAVG VCLRLNAKIS DATA SEQUENCE DFYNTIGVHP TSAEELCSMR TPSYYYVKGE KMEKLPD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.487 176.600 -0.189 0.000 0.988 3 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 3 K CB 0.000 32.305 32.500 -0.325 0.000 1.064 4 A N 0.697 123.264 122.820 -0.423 0.000 2.355 4 A HA 0.867 5.190 4.320 0.005 0.000 0.324 4 A C -1.507 175.734 177.584 -0.572 0.000 1.117 4 A CA -0.389 51.493 52.037 -0.259 0.000 0.785 4 A CB 0.315 19.235 19.000 -0.133 0.000 1.254 4 A HN 0.372 nan 8.150 nan 0.000 0.453 5 F N -0.088 119.891 119.950 0.048 0.000 2.599 5 F HA 0.335 4.865 4.527 0.005 0.000 0.311 5 F C 0.760 176.624 175.800 0.107 0.000 1.076 5 F CA -0.712 57.333 58.000 0.076 0.000 0.937 5 F CB 1.995 41.049 39.000 0.090 0.000 1.282 5 F HN 0.645 nan 8.300 nan 0.000 0.460 6 D N 0.639 121.216 120.400 0.296 0.000 2.178 6 D HA -0.048 4.595 4.640 0.005 0.000 0.202 6 D C -0.018 176.544 176.300 0.436 0.000 0.974 6 D CA 1.670 55.854 54.000 0.306 0.000 0.841 6 D CB 0.458 41.338 40.800 0.133 0.000 0.953 6 D HN 0.118 nan 8.370 nan 0.000 0.478 7 L N 0.531 121.964 121.223 0.350 0.000 2.516 7 L HA 0.285 4.628 4.340 0.005 0.000 0.267 7 L C -1.430 175.563 176.870 0.206 0.000 0.957 7 L CA -0.649 54.391 54.840 0.333 0.000 0.860 7 L CB 2.371 44.594 42.059 0.273 0.000 1.265 7 L HN -0.370 nan 8.230 nan 0.000 0.403 8 V N 5.689 125.707 119.914 0.174 0.000 2.384 8 V HA 0.555 4.678 4.120 0.005 0.000 0.287 8 V C -0.400 175.741 176.094 0.078 0.000 1.020 8 V CA -0.661 61.663 62.300 0.041 0.000 0.850 8 V CB 1.796 33.611 31.823 -0.015 0.000 0.987 8 V HN 0.509 nan 8.190 nan 0.000 0.436 9 V N 6.431 126.379 119.914 0.057 0.000 2.370 9 V HA 0.456 4.579 4.120 0.005 0.000 0.283 9 V C 0.058 176.178 176.094 0.044 0.000 1.023 9 V CA -0.426 61.926 62.300 0.088 0.000 0.857 9 V CB 1.664 33.561 31.823 0.123 0.000 0.985 9 V HN 0.651 nan 8.190 nan 0.000 0.443 10 I N 4.549 125.143 120.570 0.040 0.000 2.291 10 I HA 0.649 4.822 4.170 0.005 0.000 0.290 10 I C 0.765 176.892 176.117 0.016 0.000 1.050 10 I CA -0.080 61.222 61.300 0.003 0.000 1.245 10 I CB 0.896 38.896 38.000 -0.000 0.000 1.405 10 I HN 0.881 nan 8.210 nan 0.000 0.478 11 G N 4.525 113.327 108.800 0.004 0.000 3.199 11 G HA2 0.066 4.029 3.960 0.005 0.000 0.680 11 G HA3 0.066 4.029 3.960 0.005 0.000 0.680 11 G C -0.101 174.844 174.900 0.074 0.000 1.197 11 G CA -0.411 44.703 45.100 0.024 0.000 1.143 11 G HN 0.926 nan 8.290 nan 0.000 0.492 12 A N 1.539 124.423 122.820 0.107 0.000 3.033 12 A HA 0.691 5.014 4.320 0.005 0.000 0.250 12 A C 1.442 179.032 177.584 0.010 0.000 1.633 12 A CA 1.361 53.476 52.037 0.130 0.000 1.290 12 A CB -0.399 18.745 19.000 0.239 0.000 1.048 12 A HN 1.961 nan 8.150 nan 0.000 0.648 13 G N -0.968 107.842 108.800 0.018 0.000 2.890 13 G HA2 0.386 4.349 3.960 0.005 0.000 0.189 13 G HA3 0.386 4.349 3.960 0.005 0.000 0.189 13 G C 1.050 175.941 174.900 -0.016 0.000 1.342 13 G CA 0.478 45.577 45.100 -0.001 0.000 1.026 13 G HN 0.242 nan 8.290 nan 0.000 0.579 14 S N -0.413 115.297 115.700 0.016 0.000 2.368 14 S HA -0.080 4.393 4.470 0.005 0.000 0.225 14 S C 2.329 176.948 174.600 0.031 0.000 1.030 14 S CA 1.680 59.891 58.200 0.019 0.000 0.999 14 S CB -0.439 62.788 63.200 0.044 0.000 0.844 14 S HN 0.739 nan 8.310 nan 0.000 0.459 15 G N 0.804 109.635 108.800 0.052 0.000 2.411 15 G HA2 0.152 4.115 3.960 0.005 0.000 0.213 15 G HA3 0.152 4.115 3.960 0.005 0.000 0.213 15 G C 1.439 176.384 174.900 0.075 0.000 1.166 15 G CA 0.636 45.776 45.100 0.067 0.000 0.802 15 G HN 0.536 nan 8.290 nan 0.000 0.533 16 G N 1.268 110.113 108.800 0.075 0.000 2.446 16 G HA2 -0.192 3.771 3.960 0.005 0.000 0.217 16 G HA3 -0.192 3.771 3.960 0.005 0.000 0.217 16 G C 1.778 176.734 174.900 0.093 0.000 1.168 16 G CA 0.864 46.019 45.100 0.091 0.000 0.771 16 G HN 0.400 nan 8.290 nan 0.000 0.551 17 L N 0.052 121.300 121.223 0.042 0.000 2.217 17 L HA 0.055 4.398 4.340 0.005 0.000 0.211 17 L C 2.667 179.579 176.870 0.072 0.000 1.107 17 L CA 1.132 55.981 54.840 0.015 0.000 0.783 17 L CB -0.259 41.706 42.059 -0.155 0.000 0.919 17 L HN 0.266 nan 8.230 nan 0.000 0.442 18 E N 0.861 121.101 120.200 0.067 0.000 2.031 18 E HA -0.213 4.140 4.350 0.005 0.000 0.193 18 E C 2.196 178.897 176.600 0.168 0.000 0.994 18 E CA 1.612 58.076 56.400 0.106 0.000 0.800 18 E CB -0.095 29.650 29.700 0.074 0.000 0.752 18 E HN 0.344 nan 8.360 nan 0.000 0.447 19 A N 0.400 123.304 122.820 0.141 0.000 1.858 19 A HA -0.065 4.258 4.320 0.005 0.000 0.216 19 A C 2.524 180.205 177.584 0.161 0.000 1.190 19 A CA 2.000 54.128 52.037 0.153 0.000 0.617 19 A CB -1.609 17.473 19.000 0.137 0.000 0.827 19 A HN 0.444 nan 8.150 nan 0.000 0.443 20 G N -1.022 107.873 108.800 0.158 0.000 2.529 20 G HA2 -0.349 3.614 3.960 0.005 0.000 0.219 20 G HA3 -0.349 3.614 3.960 0.005 0.000 0.219 20 G C 1.550 176.526 174.900 0.126 0.000 1.177 20 G CA 1.167 46.356 45.100 0.149 0.000 0.773 20 G HN 0.709 nan 8.290 nan 0.000 0.573 21 W N 1.842 123.124 121.300 -0.031 0.000 2.354 21 W HA -0.135 4.528 4.660 0.005 0.000 0.315 21 W C 2.065 178.562 176.519 -0.037 0.000 1.206 21 W CA 1.563 58.869 57.345 -0.064 0.000 1.290 21 W CB -0.464 28.948 29.460 -0.080 0.000 1.152 21 W HN 0.192 nan 8.180 nan 0.000 0.489 22 N N 1.028 119.809 118.700 0.134 0.000 2.149 22 N HA -0.150 4.593 4.740 0.005 0.000 0.188 22 N C 1.902 177.393 175.510 -0.031 0.000 1.019 22 N CA 2.415 55.483 53.050 0.030 0.000 0.857 22 N CB -1.050 37.541 38.487 0.174 0.000 0.997 22 N HN 0.239 nan 8.380 nan 0.000 0.426 23 A N 0.641 123.472 122.820 0.018 0.000 1.872 23 A HA 0.161 4.484 4.320 0.005 0.000 0.214 23 A C 2.321 179.811 177.584 -0.156 0.000 1.187 23 A CA 1.659 53.667 52.037 -0.047 0.000 0.614 23 A CB -0.916 17.983 19.000 -0.167 0.000 0.826 23 A HN 0.289 nan 8.150 nan 0.000 0.442 24 A N -0.206 122.505 122.820 -0.182 0.000 1.845 24 A HA -0.133 4.190 4.320 0.005 0.000 0.215 24 A C 2.496 179.887 177.584 -0.322 0.000 1.195 24 A CA 2.889 54.794 52.037 -0.220 0.000 0.616 24 A CB -1.401 17.477 19.000 -0.202 0.000 0.832 24 A HN 0.783 nan 8.150 nan 0.000 0.443 25 T N -2.578 111.652 114.554 -0.541 0.000 3.014 25 T HA 0.178 4.531 4.350 0.005 0.000 0.263 25 T C 1.675 176.124 174.700 -0.418 0.000 1.078 25 T CA 1.153 62.900 62.100 -0.589 0.000 1.135 25 T CB -0.254 67.987 68.868 -1.044 0.000 0.895 25 T HN 0.256 nan 8.240 nan 0.000 0.480 26 L N -1.707 119.265 121.223 -0.419 0.000 2.354 26 L HA 0.312 4.655 4.340 0.005 0.000 0.212 26 L C 1.298 177.800 176.870 -0.613 0.000 1.091 26 L CA 0.586 55.108 54.840 -0.529 0.000 0.828 26 L CB -0.003 41.632 42.059 -0.707 0.000 0.973 26 L HN 0.202 nan 8.230 nan 0.000 0.461 27 Y N -0.442 119.776 120.300 -0.137 0.000 2.588 27 Y HA 0.362 4.915 4.550 0.005 0.000 0.247 27 Y C 1.627 177.440 175.900 -0.145 0.000 1.157 27 Y CA -0.224 57.805 58.100 -0.118 0.000 1.215 27 Y CB 0.385 38.776 38.460 -0.116 0.000 1.245 27 Y HN 0.144 nan 8.280 nan 0.000 0.534 28 G N 0.717 109.480 108.800 -0.062 0.000 2.212 28 G HA2 -0.301 3.662 3.960 0.005 0.000 0.267 28 G HA3 -0.301 3.662 3.960 0.005 0.000 0.267 28 G C 0.383 175.239 174.900 -0.074 0.000 1.002 28 G CA 0.174 45.231 45.100 -0.071 0.000 0.729 28 G HN 0.050 nan 8.290 nan 0.000 0.517 29 K N -0.420 119.902 120.400 -0.130 0.000 2.219 29 K HA 0.399 4.722 4.320 0.005 0.000 0.258 29 K C 0.678 177.240 176.600 -0.064 0.000 1.008 29 K CA -0.814 55.369 56.287 -0.173 0.000 0.928 29 K CB 0.602 32.818 32.500 -0.475 0.000 0.983 29 K HN 0.283 nan 8.250 nan 0.000 0.484 30 R N 0.843 121.354 120.500 0.019 0.000 2.202 30 R HA 0.264 4.607 4.340 0.005 0.000 0.334 30 R C -1.032 175.452 176.300 0.306 0.000 1.036 30 R CA -0.223 55.976 56.100 0.165 0.000 0.878 30 R CB 0.416 30.792 30.300 0.126 0.000 1.067 30 R HN 0.253 nan 8.270 nan 0.000 0.457 31 V N 3.553 123.651 119.914 0.307 0.000 2.540 31 V HA 0.737 4.860 4.120 0.005 0.000 0.302 31 V C -0.498 175.621 176.094 0.042 0.000 1.035 31 V CA -0.880 61.533 62.300 0.188 0.000 0.873 31 V CB 1.815 33.702 31.823 0.106 0.000 0.992 31 V HN 0.907 nan 8.190 nan 0.000 0.428 32 A N 4.423 127.070 122.820 -0.287 0.000 2.342 32 A HA 0.925 5.248 4.320 0.005 0.000 0.323 32 A C -0.979 176.553 177.584 -0.086 0.000 1.125 32 A CA -0.565 51.222 52.037 -0.417 0.000 0.785 32 A CB 1.673 19.958 19.000 -1.191 0.000 1.221 32 A HN 0.713 nan 8.150 nan 0.000 0.463 33 V N 2.473 122.417 119.914 0.050 0.000 2.588 33 V HA 0.544 4.667 4.120 0.005 0.000 0.304 33 V C -0.557 175.514 176.094 -0.039 0.000 1.042 33 V CA -0.557 61.814 62.300 0.119 0.000 0.877 33 V CB 1.685 33.752 31.823 0.407 0.000 0.996 33 V HN 0.685 nan 8.190 nan 0.000 0.425 34 V N 3.388 123.256 119.914 -0.076 0.000 2.495 34 V HA 0.667 4.790 4.120 0.005 0.000 0.298 34 V C -0.631 175.367 176.094 -0.159 0.000 1.031 34 V CA -0.339 61.810 62.300 -0.252 0.000 0.871 34 V CB 1.875 33.581 31.823 -0.195 0.000 0.988 34 V HN 0.943 nan 8.190 nan 0.000 0.432 35 D N 1.443 121.707 120.400 -0.226 0.000 2.579 35 D HA 0.365 5.008 4.640 0.005 0.000 0.257 35 D C 0.476 176.644 176.300 -0.219 0.000 1.176 35 D CA -0.280 53.672 54.000 -0.080 0.000 0.914 35 D CB 2.975 43.921 40.800 0.243 0.000 1.431 35 D HN 0.395 nan 8.370 nan 0.000 0.454 36 V N -0.760 118.927 119.914 -0.377 0.000 3.406 36 V HA 0.293 4.416 4.120 0.005 0.000 0.263 36 V C 0.424 176.482 176.094 -0.060 0.000 1.172 36 V CA 0.871 62.827 62.300 -0.574 0.000 1.140 36 V CB 0.006 30.995 31.823 -1.390 0.000 0.784 36 V HN 0.439 nan 8.190 nan 0.000 0.467 37 Q N -0.288 119.564 119.800 0.085 0.000 2.353 37 Q HA 0.368 4.711 4.340 0.005 0.000 0.275 37 Q C 0.566 176.656 176.000 0.150 0.000 1.029 37 Q CA 0.396 56.297 55.803 0.164 0.000 0.848 37 Q CB 2.287 31.139 28.738 0.190 0.000 1.390 37 Q HN 0.438 nan 8.270 nan 0.000 0.401 38 T N -1.843 112.777 114.554 0.110 0.000 3.054 38 T HA 0.146 4.499 4.350 0.005 0.000 0.259 38 T C 0.724 175.424 174.700 -0.001 0.000 1.092 38 T CA 0.790 62.895 62.100 0.008 0.000 1.121 38 T CB 0.120 68.987 68.868 -0.002 0.000 0.912 38 T HN 0.428 nan 8.240 nan 0.000 0.489 39 S N 0.894 116.600 115.700 0.011 0.000 2.661 39 S HA 0.538 5.011 4.470 0.005 0.000 0.285 39 S C -0.576 174.007 174.600 -0.028 0.000 1.138 39 S CA -1.030 57.174 58.200 0.006 0.000 0.855 39 S CB 1.027 64.207 63.200 -0.035 0.000 1.136 39 S HN 0.701 nan 8.310 nan 0.000 0.484 40 H N -0.217 118.884 119.070 0.051 0.000 2.690 40 H HA 0.719 5.278 4.556 0.005 0.000 0.365 40 H C 0.783 176.119 175.328 0.012 0.000 1.142 40 H CA 0.396 56.494 56.048 0.084 0.000 1.417 40 H CB 0.049 29.898 29.762 0.144 0.000 1.446 40 H HN 1.556 nan 8.280 nan 0.000 0.599 41 G N 0.974 109.770 108.800 -0.007 0.000 2.422 41 G HA2 -0.080 3.883 3.960 0.005 0.000 0.607 41 G HA3 -0.080 3.883 3.960 0.005 0.000 0.607 41 G C -2.983 171.408 174.900 -0.848 0.000 1.270 41 G CA -0.835 43.944 45.100 -0.535 0.000 0.992 41 G HN 0.772 nan 8.290 nan 0.000 0.499 42 P HA 0.199 nan 4.420 nan 0.000 0.268 42 P C -1.457 175.466 177.300 -0.628 0.000 1.208 42 P CA -0.517 61.979 63.100 -1.007 0.000 0.777 42 P CB 0.507 31.843 31.700 -0.608 0.000 0.875 43 P HA -0.004 nan 4.420 nan 0.000 0.224 43 P C 0.547 177.577 177.300 -0.450 0.000 1.157 43 P CA 1.421 64.137 63.100 -0.640 0.000 0.799 43 P CB 0.074 31.261 31.700 -0.856 0.000 0.809 44 F N -2.588 117.305 119.950 -0.094 0.000 2.695 44 F HA 0.225 4.754 4.527 0.005 0.000 0.303 44 F C 1.266 177.294 175.800 0.381 0.000 1.091 44 F CA -0.868 57.263 58.000 0.218 0.000 1.300 44 F CB -0.666 38.445 39.000 0.185 0.000 1.071 44 F HN -0.234 nan 8.300 nan 0.000 0.578 45 Y N -1.164 119.332 120.300 0.327 0.000 2.749 45 Y HA -0.405 4.148 4.550 0.006 0.000 0.477 45 Y C 1.653 177.718 175.900 0.276 0.000 1.115 45 Y CA 0.249 58.514 58.100 0.277 0.000 2.869 45 Y CB -1.975 36.670 38.460 0.308 0.000 1.077 45 Y HN -0.009 nan 8.280 nan 0.000 0.595 46 A N 1.974 125.092 122.820 0.497 0.000 2.466 46 A HA 0.630 4.953 4.320 0.005 0.000 0.238 46 A C 0.552 178.276 177.584 0.234 0.000 1.074 46 A CA 0.826 53.058 52.037 0.325 0.000 0.774 46 A CB 0.100 19.300 19.000 0.332 0.000 1.015 46 A HN 1.473 nan 8.150 nan 0.000 0.498 47 A N 0.452 123.368 122.820 0.160 0.000 2.594 47 A HA 0.599 4.922 4.320 0.005 0.000 0.307 47 A C -0.625 177.003 177.584 0.073 0.000 1.203 47 A CA -0.560 51.547 52.037 0.117 0.000 0.644 47 A CB -0.226 18.845 19.000 0.119 0.000 1.349 47 A HN 1.839 nan 8.150 nan 0.000 0.510 48 L N 0.855 122.098 121.223 0.033 0.000 2.615 48 L HA 0.386 4.729 4.340 0.005 0.000 0.284 48 L C 1.384 178.224 176.870 -0.049 0.000 1.237 48 L CA 2.839 57.642 54.840 -0.062 0.000 0.905 48 L CB 0.059 41.995 42.059 -0.206 0.000 1.149 48 L HN 2.174 nan 8.230 nan 0.000 0.499 49 G N 1.853 110.496 108.800 -0.261 0.000 2.308 49 G HA2 0.105 4.068 3.960 0.005 0.000 0.221 49 G HA3 0.105 4.068 3.960 0.005 0.000 0.221 49 G C 1.087 175.936 174.900 -0.084 0.000 1.032 49 G CA 0.122 45.053 45.100 -0.280 0.000 0.623 49 G HN 2.186 nan 8.290 nan 0.000 0.506 50 G N -2.042 106.758 108.800 -0.000 0.000 2.566 50 G HA2 0.250 4.213 3.960 0.005 0.000 0.599 50 G HA3 0.250 4.213 3.960 0.005 0.000 0.599 50 G C 0.543 175.497 174.900 0.090 0.000 1.292 50 G CA 0.671 45.798 45.100 0.046 0.000 0.922 50 G HN 1.175 nan 8.290 nan 0.000 0.514 51 T N -0.482 114.140 114.554 0.113 0.000 2.821 51 T HA -0.137 4.216 4.350 0.005 0.000 0.267 51 T C 2.451 177.200 174.700 0.082 0.000 1.046 51 T CA 2.478 64.656 62.100 0.130 0.000 1.139 51 T CB -0.453 68.515 68.868 0.165 0.000 0.871 51 T HN 0.993 nan 8.240 nan 0.000 0.454 52 c N 0.941 119.587 118.600 0.077 0.000 2.453 52 c HA -0.005 4.568 4.570 0.005 0.000 0.277 52 c C 2.736 176.833 174.090 0.011 0.000 1.262 52 c CA 0.463 56.826 56.329 0.056 0.000 1.718 52 c CB -1.154 41.392 42.510 0.061 0.000 2.031 52 c HN 0.355 nan 8.230 nan 0.000 0.480 53 V N 1.711 121.645 119.914 0.034 0.000 2.427 53 V HA -0.133 3.990 4.120 0.005 0.000 0.248 53 V C 2.221 178.300 176.094 -0.027 0.000 1.051 53 V CA 2.251 64.571 62.300 0.032 0.000 1.048 53 V CB -0.616 31.287 31.823 0.134 0.000 0.666 53 V HN 0.602 nan 8.190 nan 0.000 0.456 54 N N -0.147 118.548 118.700 -0.009 0.000 2.499 54 N HA 0.049 4.792 4.740 0.005 0.000 0.182 54 N C 0.784 176.189 175.510 -0.176 0.000 1.034 54 N CA 1.459 54.508 53.050 -0.002 0.000 0.882 54 N CB 1.333 39.911 38.487 0.152 0.000 1.125 54 N HN 0.497 nan 8.380 nan 0.000 0.436 55 V N -2.406 117.375 119.914 -0.221 0.000 2.965 55 V HA 0.706 4.829 4.120 0.005 0.000 0.403 55 V C 0.187 176.105 176.094 -0.293 0.000 1.393 55 V CA -0.493 61.464 62.300 -0.571 0.000 1.554 55 V CB 0.573 32.377 31.823 -0.032 0.000 1.360 55 V HN 0.164 nan 8.190 nan 0.000 0.657 56 G N -0.070 108.596 108.800 -0.224 0.000 3.198 56 G HA2 0.275 4.238 3.960 0.005 0.000 0.166 56 G HA3 0.275 4.238 3.960 0.005 0.000 0.166 56 G C 0.832 175.782 174.900 0.083 0.000 1.134 56 G CA 0.610 45.761 45.100 0.084 0.000 0.941 56 G HN 0.347 nan 8.290 nan 0.000 0.639 57 c N 0.107 118.755 118.600 0.080 0.000 2.413 57 c HA 0.036 4.609 4.570 0.005 0.000 0.276 57 c C 2.800 176.857 174.090 -0.055 0.000 1.248 57 c CA 0.956 57.310 56.329 0.042 0.000 1.742 57 c CB -1.453 41.080 42.510 0.038 0.000 2.017 57 c HN 0.258 nan 8.230 nan 0.000 0.481 58 V N 2.920 122.790 119.914 -0.073 0.000 2.229 58 V HA -0.119 4.004 4.120 0.005 0.000 0.243 58 V C 0.347 176.360 176.094 -0.135 0.000 1.042 58 V CA 2.647 64.879 62.300 -0.113 0.000 1.000 58 V CB -1.866 29.899 31.823 -0.097 0.000 0.637 58 V HN 0.344 nan 8.190 nan 0.000 0.446 59 P HA -0.194 nan 4.420 nan 0.000 0.217 59 P C 1.376 178.692 177.300 0.027 0.000 1.150 59 P CA 1.810 64.821 63.100 -0.148 0.000 0.832 59 P CB -0.087 31.389 31.700 -0.374 0.000 0.787 60 K N 1.311 121.792 120.400 0.134 0.000 2.097 60 K HA -0.159 4.164 4.320 0.005 0.000 0.205 60 K C 2.129 178.631 176.600 -0.163 0.000 1.050 60 K CA 1.745 58.050 56.287 0.030 0.000 0.938 60 K CB -1.127 31.377 32.500 0.006 0.000 0.718 60 K HN -0.106 nan 8.250 nan 0.000 0.442 61 K N 0.988 121.255 120.400 -0.221 0.000 2.147 61 K HA 0.015 4.338 4.320 0.005 0.000 0.205 61 K C 1.845 178.305 176.600 -0.233 0.000 1.049 61 K CA 1.417 57.481 56.287 -0.371 0.000 0.936 61 K CB -0.336 31.860 32.500 -0.506 0.000 0.722 61 K HN 0.336 nan 8.250 nan 0.000 0.446 62 L N -0.371 120.750 121.223 -0.170 0.000 2.109 62 L HA -0.070 4.273 4.340 0.005 0.000 0.207 62 L C 2.473 179.279 176.870 -0.107 0.000 1.086 62 L CA 1.166 55.933 54.840 -0.122 0.000 0.760 62 L CB -0.300 41.683 42.059 -0.126 0.000 0.910 62 L HN 0.226 nan 8.230 nan 0.000 0.437 63 M N -1.101 118.409 119.600 -0.151 0.000 2.200 63 M HA -0.144 4.339 4.480 0.005 0.000 0.265 63 M C 2.224 178.458 176.300 -0.111 0.000 1.066 63 M CA 1.189 56.377 55.300 -0.187 0.000 1.127 63 M CB -0.156 32.270 32.600 -0.290 0.000 1.379 63 M HN 0.048 nan 8.290 nan 0.000 0.420 64 V N -0.231 119.601 119.914 -0.136 0.000 2.358 64 V HA -0.214 3.909 4.120 0.005 0.000 0.246 64 V C 2.271 178.348 176.094 -0.029 0.000 1.047 64 V CA 2.140 64.395 62.300 -0.074 0.000 1.035 64 V CB -1.178 30.613 31.823 -0.054 0.000 0.658 64 V HN 0.476 nan 8.190 nan 0.000 0.452 65 T N 0.738 115.262 114.554 -0.050 0.000 2.653 65 T HA -0.209 4.144 4.350 0.005 0.000 0.268 65 T C 1.947 176.668 174.700 0.034 0.000 1.035 65 T CA 1.807 63.883 62.100 -0.039 0.000 1.154 65 T CB -0.812 68.045 68.868 -0.020 0.000 0.862 65 T HN 0.632 nan 8.240 nan 0.000 0.441 66 G N 1.170 110.071 108.800 0.168 0.000 2.446 66 G HA2 -0.106 3.857 3.960 0.005 0.000 0.217 66 G HA3 -0.106 3.857 3.960 0.005 0.000 0.217 66 G C 1.835 176.997 174.900 0.437 0.000 1.168 66 G CA 0.975 46.315 45.100 0.400 0.000 0.771 66 G HN 0.620 nan 8.290 nan 0.000 0.551 67 A N 0.126 123.145 122.820 0.331 0.000 2.015 67 A HA -0.037 4.286 4.320 0.005 0.000 0.219 67 A C 2.295 179.886 177.584 0.012 0.000 1.163 67 A CA 1.819 53.982 52.037 0.211 0.000 0.646 67 A CB -0.375 18.735 19.000 0.184 0.000 0.806 67 A HN 0.476 nan 8.150 nan 0.000 0.448 68 Q N -1.511 118.229 119.800 -0.099 0.000 2.181 68 Q HA -0.222 4.121 4.340 0.005 0.000 0.205 68 Q C 1.534 177.307 176.000 -0.378 0.000 0.980 68 Q CA 1.748 57.367 55.803 -0.307 0.000 0.862 68 Q CB -0.371 28.127 28.738 -0.400 0.000 0.905 68 Q HN 0.874 nan 8.270 nan 0.000 0.429 69 Y N -0.073 120.225 120.300 -0.004 0.000 2.403 69 Y HA -0.205 4.349 4.550 0.006 0.000 0.291 69 Y C 2.177 178.077 175.900 0.000 0.000 1.143 69 Y CA 0.959 59.092 58.100 0.054 0.000 1.257 69 Y CB -0.326 38.165 38.460 0.052 0.000 0.984 69 Y HN 0.194 nan 8.280 nan 0.000 0.550 70 M N 0.226 119.858 119.600 0.053 0.000 2.073 70 M HA -0.289 4.194 4.480 0.005 0.000 0.258 70 M C 1.213 177.541 176.300 0.047 0.000 1.070 70 M CA 2.287 57.603 55.300 0.027 0.000 1.103 70 M CB -0.111 32.477 32.600 -0.020 0.000 1.321 70 M HN 0.146 nan 8.290 nan 0.000 0.405 71 D N -0.851 119.531 120.400 -0.030 0.000 2.117 71 D HA -0.140 4.503 4.640 0.005 0.000 0.198 71 D C 1.706 178.039 176.300 0.055 0.000 0.982 71 D CA 1.562 55.550 54.000 -0.018 0.000 0.828 71 D CB -0.721 40.016 40.800 -0.104 0.000 0.967 71 D HN 0.593 nan 8.370 nan 0.000 0.464 72 H N -0.017 119.096 119.070 0.071 0.000 2.352 72 H HA -0.032 4.528 4.556 0.006 0.000 0.299 72 H C 2.127 177.542 175.328 0.144 0.000 1.097 72 H CA 0.711 56.806 56.048 0.079 0.000 1.311 72 H CB -0.007 29.777 29.762 0.037 0.000 1.377 72 H HN 0.071 nan 8.280 nan 0.000 0.504 73 L N 0.006 121.409 121.223 0.300 0.000 2.056 73 L HA -0.149 4.194 4.340 0.005 0.000 0.207 73 L C 2.682 179.785 176.870 0.389 0.000 1.078 73 L CA 1.129 56.186 54.840 0.362 0.000 0.749 73 L CB -0.306 41.954 42.059 0.335 0.000 0.901 73 L HN 0.219 nan 8.230 nan 0.000 0.433 74 R N 0.687 121.342 120.500 0.259 0.000 2.066 74 R HA -0.151 4.192 4.340 0.005 0.000 0.232 74 R C 2.050 178.481 176.300 0.219 0.000 1.131 74 R CA 1.451 57.668 56.100 0.195 0.000 0.955 74 R CB -0.029 30.359 30.300 0.146 0.000 0.851 74 R HN 0.364 nan 8.270 nan 0.000 0.432 75 E N 0.231 120.584 120.200 0.254 0.000 2.274 75 E HA -0.125 4.228 4.350 0.005 0.000 0.194 75 E C 1.903 178.750 176.600 0.410 0.000 0.996 75 E CA 1.145 57.731 56.400 0.311 0.000 0.840 75 E CB 0.109 30.010 29.700 0.334 0.000 0.772 75 E HN 0.469 nan 8.360 nan 0.000 0.491 76 S N 1.249 117.177 115.700 0.381 0.000 2.387 76 S HA -0.225 4.248 4.470 0.005 0.000 0.230 76 S C 2.274 177.207 174.600 0.555 0.000 1.035 76 S CA 0.995 59.474 58.200 0.465 0.000 1.014 76 S CB -0.339 63.079 63.200 0.364 0.000 0.836 76 S HN 0.294 nan 8.310 nan 0.000 0.466 77 A N 1.963 124.996 122.820 0.354 0.000 1.948 77 A HA 0.101 4.424 4.320 0.005 0.000 0.220 77 A C 2.416 180.090 177.584 0.150 0.000 1.177 77 A CA 1.738 53.895 52.037 0.201 0.000 0.636 77 A CB -1.815 17.224 19.000 0.066 0.000 0.815 77 A HN 0.728 nan 8.150 nan 0.000 0.449 78 G N -1.986 106.899 108.800 0.141 0.000 2.448 78 G HA2 -0.061 3.902 3.960 0.005 0.000 0.219 78 G HA3 -0.061 3.902 3.960 0.005 0.000 0.219 78 G C 0.915 175.647 174.900 -0.279 0.000 1.127 78 G CA 0.831 45.878 45.100 -0.089 0.000 0.766 78 G HN 0.486 nan 8.290 nan 0.000 0.552 79 F N 0.228 120.281 119.950 0.171 0.000 2.639 79 F HA 0.401 4.930 4.527 0.004 0.000 0.300 79 F C 1.737 177.597 175.800 0.100 0.000 1.109 79 F CA 0.149 58.253 58.000 0.172 0.000 1.335 79 F CB 0.772 39.939 39.000 0.278 0.000 1.014 79 F HN 0.197 nan 8.300 nan 0.000 0.537 80 G N -0.915 107.973 108.800 0.146 0.000 2.141 80 G HA2 -0.298 3.665 3.960 0.005 0.000 0.242 80 G HA3 -0.298 3.665 3.960 0.005 0.000 0.242 80 G C -0.174 174.673 174.900 -0.089 0.000 0.982 80 G CA -0.687 44.400 45.100 -0.022 0.000 0.662 80 G HN 0.261 nan 8.290 nan 0.000 0.527 81 W N 1.242 122.642 121.300 0.167 0.000 2.266 81 W HA 0.617 5.280 4.660 0.004 0.000 0.317 81 W C 0.694 177.307 176.519 0.157 0.000 1.310 81 W CA -0.251 57.221 57.345 0.211 0.000 1.207 81 W CB 0.618 30.260 29.460 0.304 0.000 1.199 81 W HN 0.156 nan 8.180 nan 0.000 0.544 82 E N 3.371 123.777 120.200 0.344 0.000 2.248 82 E HA 0.638 4.991 4.350 0.005 0.000 0.267 82 E C -1.025 175.770 176.600 0.324 0.000 0.877 82 E CA -0.977 55.516 56.400 0.155 0.000 0.759 82 E CB 1.891 31.630 29.700 0.065 0.000 1.182 82 E HN 0.313 nan 8.360 nan 0.000 0.418 83 F N -1.166 118.855 119.950 0.119 0.000 2.799 83 F HA 0.242 4.772 4.527 0.005 0.000 0.316 83 F C -1.133 174.712 175.800 0.075 0.000 1.155 83 F CA -1.420 56.640 58.000 0.101 0.000 0.916 83 F CB 0.629 39.701 39.000 0.120 0.000 1.294 83 F HN 0.165 nan 8.300 nan 0.000 0.447 84 D N 1.671 122.231 120.400 0.266 0.000 2.385 84 D HA 0.224 4.867 4.640 0.005 0.000 0.260 84 D C 1.428 177.826 176.300 0.162 0.000 1.326 84 D CA 0.973 55.058 54.000 0.141 0.000 1.023 84 D CB 0.982 41.864 40.800 0.137 0.000 1.083 84 D HN 0.873 nan 8.370 nan 0.000 0.517 85 G N 2.402 111.195 108.800 -0.012 0.000 2.475 85 G HA2 -0.309 3.654 3.960 0.005 0.000 0.220 85 G HA3 -0.309 3.654 3.960 0.005 0.000 0.220 85 G C 1.520 176.466 174.900 0.076 0.000 1.125 85 G CA 1.095 46.197 45.100 0.004 0.000 0.755 85 G HN 0.555 nan 8.290 nan 0.000 0.565 86 S N 0.772 116.505 115.700 0.055 0.000 2.474 86 S HA -0.065 4.408 4.470 0.005 0.000 0.235 86 S C 2.189 176.833 174.600 0.072 0.000 0.997 86 S CA 1.476 59.708 58.200 0.054 0.000 0.949 86 S CB -0.301 62.921 63.200 0.037 0.000 0.766 86 S HN 0.576 nan 8.310 nan 0.000 0.517 87 S N 0.433 116.193 115.700 0.101 0.000 2.575 87 S HA 0.262 4.735 4.470 0.005 0.000 0.215 87 S C 0.376 175.034 174.600 0.096 0.000 0.966 87 S CA -0.430 57.826 58.200 0.094 0.000 0.911 87 S CB -0.429 62.834 63.200 0.104 0.000 0.780 87 S HN 0.278 nan 8.310 nan 0.000 0.514 88 V N 2.542 122.527 119.914 0.118 0.000 2.555 88 V HA 0.406 4.529 4.120 0.005 0.000 0.286 88 V C 0.074 176.209 176.094 0.068 0.000 1.044 88 V CA -0.127 62.238 62.300 0.108 0.000 1.026 88 V CB 0.757 32.676 31.823 0.161 0.000 0.981 88 V HN 0.499 nan 8.190 nan 0.000 0.480 89 K N 3.808 124.239 120.400 0.051 0.000 2.464 89 K HA 0.758 5.081 4.320 0.005 0.000 0.253 89 K C -0.845 175.779 176.600 0.040 0.000 0.933 89 K CA -0.708 55.609 56.287 0.050 0.000 0.801 89 K CB 2.058 34.595 32.500 0.061 0.000 1.271 89 K HN 0.711 nan 8.250 nan 0.000 0.430 90 A N 3.583 126.425 122.820 0.037 0.000 2.366 90 A HA 0.219 4.542 4.320 0.005 0.000 0.322 90 A C -0.606 177.134 177.584 0.260 0.000 1.397 90 A CA -0.584 51.462 52.037 0.015 0.000 0.984 90 A CB -0.072 18.802 19.000 -0.210 0.000 1.149 90 A HN 0.676 nan 8.150 nan 0.000 0.540 91 N N 3.248 122.125 118.700 0.295 0.000 2.521 91 N HA -0.016 4.727 4.740 0.005 0.000 0.236 91 N C 0.791 176.541 175.510 0.400 0.000 1.067 91 N CA -0.667 52.562 53.050 0.297 0.000 0.939 91 N CB 0.141 38.728 38.487 0.166 0.000 1.201 91 N HN 0.855 nan 8.380 nan 0.000 0.511 92 W N 5.211 126.654 121.300 0.237 0.000 2.363 92 W HA -0.136 4.527 4.660 0.004 0.000 0.296 92 W C 0.778 177.306 176.519 0.014 0.000 1.212 92 W CA 0.999 58.387 57.345 0.071 0.000 1.260 92 W CB 0.278 29.799 29.460 0.101 0.000 1.131 92 W HN 0.496 nan 8.180 nan 0.000 0.530 93 K N 0.255 120.788 120.400 0.220 0.000 2.063 93 K HA -0.222 4.101 4.320 0.005 0.000 0.208 93 K C 2.010 178.584 176.600 -0.045 0.000 1.048 93 K CA 1.191 57.521 56.287 0.072 0.000 0.928 93 K CB -0.522 32.060 32.500 0.137 0.000 0.713 93 K HN -0.082 nan 8.250 nan 0.000 0.442 94 K N 1.524 121.923 120.400 -0.001 0.000 2.026 94 K HA -0.128 4.195 4.320 0.005 0.000 0.208 94 K C 2.196 178.732 176.600 -0.106 0.000 1.048 94 K CA 0.970 57.240 56.287 -0.027 0.000 0.929 94 K CB -0.561 31.953 32.500 0.023 0.000 0.713 94 K HN 0.072 nan 8.250 nan 0.000 0.439 95 L N 1.385 122.506 121.223 -0.170 0.000 1.990 95 L HA -0.190 4.153 4.340 0.005 0.000 0.213 95 L C 2.087 178.719 176.870 -0.396 0.000 1.072 95 L CA 1.658 56.313 54.840 -0.307 0.000 0.755 95 L CB -0.529 41.193 42.059 -0.563 0.000 0.889 95 L HN 0.094 nan 8.230 nan 0.000 0.432 96 I N -0.171 120.079 120.570 -0.535 0.000 2.315 96 I HA -0.179 3.994 4.170 0.005 0.000 0.248 96 I C 2.636 178.605 176.117 -0.246 0.000 1.117 96 I CA 1.327 62.340 61.300 -0.478 0.000 1.404 96 I CB -1.914 35.754 38.000 -0.553 0.000 1.071 96 I HN 0.385 nan 8.210 nan 0.000 0.419 97 A N 0.957 123.677 122.820 -0.166 0.000 1.898 97 A HA -0.053 4.270 4.320 0.005 0.000 0.216 97 A C 2.597 180.131 177.584 -0.083 0.000 1.181 97 A CA 1.745 53.736 52.037 -0.076 0.000 0.620 97 A CB -0.703 18.275 19.000 -0.037 0.000 0.819 97 A HN 0.380 nan 8.150 nan 0.000 0.442 98 A N 0.078 122.833 122.820 -0.107 0.000 1.877 98 A HA -0.181 4.142 4.320 0.005 0.000 0.216 98 A C 2.190 179.698 177.584 -0.126 0.000 1.186 98 A CA 2.051 54.028 52.037 -0.100 0.000 0.620 98 A CB -0.476 18.468 19.000 -0.093 0.000 0.822 98 A HN 0.428 nan 8.150 nan 0.000 0.443 99 K N 0.124 120.419 120.400 -0.176 0.000 2.032 99 K HA -0.229 4.094 4.320 0.005 0.000 0.209 99 K C 1.616 178.073 176.600 -0.238 0.000 1.048 99 K CA 2.022 58.183 56.287 -0.209 0.000 0.927 99 K CB -0.584 31.763 32.500 -0.254 0.000 0.712 99 K HN 0.396 nan 8.250 nan 0.000 0.441 100 N N 1.415 119.982 118.700 -0.221 0.000 2.094 100 N HA -0.195 4.548 4.740 0.005 0.000 0.191 100 N C 1.758 177.223 175.510 -0.076 0.000 1.023 100 N CA 1.560 54.496 53.050 -0.190 0.000 0.857 100 N CB -0.342 38.175 38.487 0.050 0.000 1.013 100 N HN 0.349 nan 8.380 nan 0.000 0.426 101 E N 0.683 120.854 120.200 -0.048 0.000 2.046 101 E HA 0.094 4.447 4.350 0.005 0.000 0.190 101 E C 1.787 178.360 176.600 -0.046 0.000 0.982 101 E CA 1.184 57.575 56.400 -0.014 0.000 0.800 101 E CB -0.495 29.193 29.700 -0.020 0.000 0.756 101 E HN 0.270 nan 8.360 nan 0.000 0.449 102 A N 0.227 122.995 122.820 -0.087 0.000 1.883 102 A HA -0.172 4.151 4.320 0.005 0.000 0.217 102 A C 2.535 180.054 177.584 -0.107 0.000 1.186 102 A CA 1.939 53.916 52.037 -0.098 0.000 0.624 102 A CB -0.919 18.012 19.000 -0.115 0.000 0.822 102 A HN 0.198 nan 8.150 nan 0.000 0.444 103 V N -0.433 119.388 119.914 -0.156 0.000 2.307 103 V HA -0.211 3.912 4.120 0.005 0.000 0.245 103 V C 2.472 178.564 176.094 -0.003 0.000 1.045 103 V CA 1.825 64.035 62.300 -0.150 0.000 1.024 103 V CB -0.811 30.801 31.823 -0.351 0.000 0.651 103 V HN 0.579 nan 8.190 nan 0.000 0.449 104 L N 0.520 121.795 121.223 0.087 0.000 2.043 104 L HA -0.246 4.097 4.340 0.005 0.000 0.212 104 L C 2.096 178.995 176.870 0.048 0.000 1.075 104 L CA 2.180 57.123 54.840 0.172 0.000 0.752 104 L CB -0.885 41.284 42.059 0.183 0.000 0.891 104 L HN 0.335 nan 8.230 nan 0.000 0.432 105 D N -0.534 119.862 120.400 -0.007 0.000 2.117 105 D HA -0.170 4.473 4.640 0.005 0.000 0.197 105 D C 2.309 178.554 176.300 -0.092 0.000 0.987 105 D CA 1.811 55.782 54.000 -0.048 0.000 0.829 105 D CB -0.119 40.643 40.800 -0.064 0.000 0.961 105 D HN 0.449 nan 8.370 nan 0.000 0.460 106 I N 1.375 121.880 120.570 -0.108 0.000 2.179 106 I HA -0.270 3.903 4.170 0.005 0.000 0.242 106 I C 2.061 178.092 176.117 -0.143 0.000 1.088 106 I CA 0.793 61.975 61.300 -0.197 0.000 1.357 106 I CB -0.309 37.590 38.000 -0.169 0.000 1.051 106 I HN -0.059 nan 8.210 nan 0.000 0.409 107 N N 1.335 120.056 118.700 0.035 0.000 2.061 107 N HA -0.224 4.519 4.740 0.005 0.000 0.193 107 N C 1.778 177.320 175.510 0.054 0.000 1.030 107 N CA 1.555 54.675 53.050 0.117 0.000 0.856 107 N CB -0.374 38.183 38.487 0.116 0.000 1.023 107 N HN 0.429 nan 8.380 nan 0.000 0.424 108 K N 0.303 120.705 120.400 0.002 0.000 2.148 108 K HA 0.005 4.328 4.320 0.005 0.000 0.204 108 K C 2.076 178.656 176.600 -0.033 0.000 1.050 108 K CA 0.934 57.215 56.287 -0.010 0.000 0.942 108 K CB -0.102 32.388 32.500 -0.016 0.000 0.724 108 K HN 0.080 nan 8.250 nan 0.000 0.446 109 S N -0.342 115.294 115.700 -0.106 0.000 2.496 109 S HA -0.051 4.422 4.470 0.005 0.000 0.224 109 S C 1.531 176.022 174.600 -0.183 0.000 0.996 109 S CA 0.408 58.507 58.200 -0.168 0.000 0.927 109 S CB -0.048 62.999 63.200 -0.255 0.000 0.774 109 S HN 0.243 nan 8.310 nan 0.000 0.524 110 Y N 1.696 121.958 120.300 -0.062 0.000 2.314 110 Y HA 0.283 4.836 4.550 0.005 0.000 0.294 110 Y C 2.420 178.321 175.900 0.001 0.000 1.119 110 Y CA 0.739 58.797 58.100 -0.070 0.000 1.179 110 Y CB -0.632 37.790 38.460 -0.063 0.000 1.025 110 Y HN 0.377 nan 8.280 nan 0.000 0.541 111 E N -0.341 119.956 120.200 0.161 0.000 2.077 111 E HA -0.154 4.199 4.350 0.005 0.000 0.193 111 E C 2.501 179.178 176.600 0.129 0.000 0.989 111 E CA 1.127 57.598 56.400 0.119 0.000 0.800 111 E CB -0.442 29.269 29.700 0.019 0.000 0.746 111 E HN 0.487 nan 8.360 nan 0.000 0.452 112 G N 1.262 110.104 108.800 0.069 0.000 2.491 112 G HA2 -0.305 3.658 3.960 0.005 0.000 0.218 112 G HA3 -0.305 3.658 3.960 0.005 0.000 0.218 112 G C 1.528 176.478 174.900 0.083 0.000 1.180 112 G CA 1.337 46.469 45.100 0.054 0.000 0.774 112 G HN 0.197 nan 8.290 nan 0.000 0.562 113 M N -0.446 119.194 119.600 0.068 0.000 2.213 113 M HA 0.032 4.515 4.480 0.005 0.000 0.263 113 M C 2.405 178.746 176.300 0.069 0.000 1.062 113 M CA 0.945 56.288 55.300 0.071 0.000 1.105 113 M CB -0.906 31.708 32.600 0.023 0.000 1.385 113 M HN 0.184 nan 8.290 nan 0.000 0.417 114 F N 1.812 121.826 119.950 0.107 0.000 2.075 114 F HA -0.173 4.357 4.527 0.005 0.000 0.297 114 F C 2.318 178.154 175.800 0.061 0.000 1.113 114 F CA 1.473 59.523 58.000 0.084 0.000 1.218 114 F CB -0.932 38.091 39.000 0.037 0.000 0.984 114 F HN 0.238 nan 8.300 nan 0.000 0.472 115 N N 0.087 118.933 118.700 0.243 0.000 2.289 115 N HA -0.139 4.604 4.740 0.005 0.000 0.184 115 N C 1.145 176.717 175.510 0.102 0.000 1.016 115 N CA 1.373 54.507 53.050 0.140 0.000 0.872 115 N CB -0.422 38.123 38.487 0.096 0.000 0.973 115 N HN 0.329 nan 8.380 nan 0.000 0.433 116 D N -0.659 119.802 120.400 0.100 0.000 2.301 116 D HA 0.035 4.678 4.640 0.005 0.000 0.206 116 D C 0.101 176.439 176.300 0.063 0.000 0.979 116 D CA 0.577 54.621 54.000 0.073 0.000 0.874 116 D CB 0.043 40.884 40.800 0.068 0.000 0.968 116 D HN 0.033 nan 8.370 nan 0.000 0.510 117 T N 1.626 116.224 114.554 0.074 0.000 2.767 117 T HA 0.276 4.629 4.350 0.005 0.000 0.288 117 T C 0.232 174.949 174.700 0.029 0.000 0.963 117 T CA -0.462 61.648 62.100 0.017 0.000 1.019 117 T CB 1.949 70.802 68.868 -0.025 0.000 0.923 117 T HN -0.095 nan 8.240 nan 0.000 0.468 118 E N 1.071 121.268 120.200 -0.006 0.000 2.343 118 E HA 0.444 4.798 4.350 0.005 0.000 0.269 118 E C 1.176 177.781 176.600 0.008 0.000 1.047 118 E CA 0.087 56.496 56.400 0.014 0.000 0.874 118 E CB 0.746 30.445 29.700 -0.003 0.000 1.033 118 E HN 0.934 nan 8.360 nan 0.000 0.409 119 G N 2.251 111.089 108.800 0.062 0.000 2.184 119 G HA2 -0.268 3.695 3.960 0.005 0.000 0.264 119 G HA3 -0.268 3.695 3.960 0.005 0.000 0.264 119 G C -0.275 174.705 174.900 0.133 0.000 0.975 119 G CA 0.277 45.429 45.100 0.087 0.000 0.642 119 G HN 0.346 nan 8.290 nan 0.000 0.536 120 L N 1.664 122.983 121.223 0.158 0.000 2.427 120 L HA 0.614 4.957 4.340 0.005 0.000 0.264 120 L C -1.224 175.886 176.870 0.400 0.000 0.989 120 L CA -1.035 53.953 54.840 0.247 0.000 0.865 120 L CB 1.306 43.442 42.059 0.129 0.000 1.209 120 L HN 0.133 nan 8.230 nan 0.000 0.430 121 D N 4.085 124.674 120.400 0.315 0.000 2.481 121 D HA 0.314 4.957 4.640 0.005 0.000 0.244 121 D C -1.348 174.835 176.300 -0.195 0.000 1.057 121 D CA -0.205 53.840 54.000 0.075 0.000 0.848 121 D CB 2.657 43.461 40.800 0.007 0.000 1.388 121 D HN 0.286 nan 8.370 nan 0.000 0.475 122 F N 2.031 121.476 119.950 -0.841 0.000 2.443 122 F HA 0.526 5.056 4.527 0.005 0.000 0.335 122 F C -1.525 173.770 175.800 -0.842 0.000 1.104 122 F CA -0.779 56.578 58.000 -1.071 0.000 1.013 122 F CB 0.749 38.680 39.000 -1.782 0.000 1.136 122 F HN 0.145 nan 8.300 nan 0.000 0.470 123 F N 6.640 125.855 119.950 -1.226 0.000 2.482 123 F HA 0.447 4.977 4.527 0.005 0.000 0.331 123 F C -0.702 174.349 175.800 -1.248 0.000 1.115 123 F CA -1.072 56.365 58.000 -0.938 0.000 0.955 123 F CB 1.619 40.319 39.000 -0.501 0.000 1.136 123 F HN 0.317 nan 8.300 nan 0.000 0.452 124 L N 3.561 124.419 121.223 -0.607 0.000 2.360 124 L HA 0.748 5.091 4.340 0.005 0.000 0.276 124 L C 0.237 177.012 176.870 -0.159 0.000 1.121 124 L CA 0.712 55.365 54.840 -0.312 0.000 0.845 124 L CB -0.042 41.993 42.059 -0.040 0.000 1.143 124 L HN 0.797 nan 8.230 nan 0.000 0.452 125 G N 3.167 111.850 108.800 -0.195 0.000 2.346 125 G HA2 -0.072 3.891 3.960 0.005 0.000 0.294 125 G HA3 -0.072 3.891 3.960 0.005 0.000 0.294 125 G C -1.981 172.745 174.900 -0.291 0.000 1.294 125 G CA -0.761 44.270 45.100 -0.115 0.000 0.962 125 G HN 0.497 nan 8.290 nan 0.000 0.508 126 W N 1.221 122.444 121.300 -0.128 0.000 2.308 126 W HA 0.576 5.239 4.660 0.005 0.000 0.311 126 W C 0.823 177.267 176.519 -0.125 0.000 1.088 126 W CA 0.460 57.715 57.345 -0.151 0.000 1.309 126 W CB 1.583 30.940 29.460 -0.173 0.000 1.229 126 W HN 0.900 nan 8.180 nan 0.000 0.427 127 G N 2.334 111.130 108.800 -0.006 0.000 2.390 127 G HA2 0.538 4.501 3.960 0.005 0.000 0.270 127 G HA3 0.538 4.501 3.960 0.005 0.000 0.270 127 G C -0.487 174.428 174.900 0.025 0.000 1.211 127 G CA -0.408 44.680 45.100 -0.020 0.000 0.842 127 G HN 0.393 nan 8.290 nan 0.000 0.519 128 S N 0.860 116.564 115.700 0.007 0.000 2.618 128 S HA 0.591 5.064 4.470 0.005 0.000 0.277 128 S C -1.132 173.462 174.600 -0.010 0.000 1.138 128 S CA -0.988 57.215 58.200 0.006 0.000 0.844 128 S CB 1.739 64.943 63.200 0.007 0.000 1.127 128 S HN 0.318 nan 8.310 nan 0.000 0.474 129 L N 2.299 123.517 121.223 -0.009 0.000 2.295 129 L HA 0.431 4.775 4.340 0.005 0.000 0.288 129 L C 1.471 178.330 176.870 -0.018 0.000 1.079 129 L CA 0.267 55.098 54.840 -0.015 0.000 0.830 129 L CB 0.187 42.237 42.059 -0.014 0.000 1.200 129 L HN 1.035 nan 8.230 nan 0.000 0.438 130 E N 2.026 122.213 120.200 -0.021 0.000 2.060 130 E HA -0.003 4.350 4.350 0.005 0.000 0.189 130 E C 0.168 176.755 176.600 -0.021 0.000 0.974 130 E CA 0.738 57.125 56.400 -0.022 0.000 0.808 130 E CB 0.597 30.283 29.700 -0.024 0.000 0.768 130 E HN 0.640 nan 8.360 nan 0.000 0.453 131 S N -1.572 114.114 115.700 -0.022 0.000 2.615 131 S HA 0.268 4.741 4.470 0.005 0.000 0.269 131 S C 0.346 174.929 174.600 -0.027 0.000 1.161 131 S CA -0.822 57.364 58.200 -0.024 0.000 0.817 131 S CB 1.628 64.814 63.200 -0.023 0.000 1.131 131 S HN -0.027 nan 8.310 nan 0.000 0.467 132 K N 1.188 121.568 120.400 -0.033 0.000 2.250 132 K HA -0.265 4.058 4.320 0.005 0.000 0.217 132 K C 0.409 176.983 176.600 -0.043 0.000 1.010 132 K CA 2.780 59.041 56.287 -0.044 0.000 0.937 132 K CB -0.987 31.486 32.500 -0.045 0.000 0.892 132 K HN 0.824 nan 8.250 nan 0.000 0.481 133 N N -1.316 117.366 118.700 -0.031 0.000 2.365 133 N HA 0.128 4.871 4.740 0.005 0.000 0.257 133 N C -1.546 173.963 175.510 -0.003 0.000 1.287 133 N CA -0.221 52.818 53.050 -0.018 0.000 0.882 133 N CB 1.444 39.917 38.487 -0.023 0.000 1.250 133 N HN -0.183 nan 8.380 nan 0.000 0.507 134 V N 1.090 120.998 119.914 -0.011 0.000 2.482 134 V HA 0.424 4.547 4.120 0.005 0.000 0.295 134 V C -0.542 175.540 176.094 -0.021 0.000 1.026 134 V CA -0.825 61.467 62.300 -0.013 0.000 0.856 134 V CB 2.053 33.865 31.823 -0.018 0.000 1.001 134 V HN -0.224 nan 8.190 nan 0.000 0.424 135 V N 5.676 125.572 119.914 -0.030 0.000 2.384 135 V HA 0.488 4.611 4.120 0.005 0.000 0.287 135 V C -0.049 176.003 176.094 -0.070 0.000 1.020 135 V CA -0.558 61.714 62.300 -0.046 0.000 0.850 135 V CB 2.032 33.822 31.823 -0.055 0.000 0.987 135 V HN 0.668 nan 8.190 nan 0.000 0.436 136 V N 5.146 125.027 119.914 -0.056 0.000 2.644 136 V HA 0.509 4.632 4.120 0.005 0.000 0.295 136 V C -0.016 176.038 176.094 -0.066 0.000 1.053 136 V CA -0.719 61.544 62.300 -0.061 0.000 0.987 136 V CB 1.658 33.459 31.823 -0.037 0.000 1.006 136 V HN 0.527 nan 8.190 nan 0.000 0.472 137 V N 4.961 124.825 119.914 -0.082 0.000 2.357 137 V HA 0.490 4.613 4.120 0.005 0.000 0.284 137 V C 0.224 176.313 176.094 -0.008 0.000 1.018 137 V CA -0.500 61.761 62.300 -0.066 0.000 0.841 137 V CB 1.137 32.879 31.823 -0.135 0.000 0.991 137 V HN 0.855 nan 8.190 nan 0.000 0.437 138 R N 2.285 122.815 120.500 0.050 0.000 2.758 138 R HA 0.418 4.761 4.340 0.005 0.000 0.265 138 R C 0.810 177.187 176.300 0.127 0.000 1.016 138 R CA -0.739 55.399 56.100 0.064 0.000 1.040 138 R CB 1.704 32.026 30.300 0.037 0.000 1.152 138 R HN 0.690 nan 8.270 nan 0.000 0.503 139 E N -0.048 120.205 120.200 0.089 0.000 2.150 139 E HA -0.108 4.245 4.350 0.005 0.000 0.193 139 E C 0.347 177.053 176.600 0.176 0.000 0.985 139 E CA 1.423 57.898 56.400 0.125 0.000 0.814 139 E CB 0.364 30.106 29.700 0.070 0.000 0.752 139 E HN 0.643 nan 8.360 nan 0.000 0.466 140 T N -5.291 109.264 114.554 0.003 0.000 2.804 140 T HA 0.614 4.967 4.350 0.005 0.000 0.290 140 T C 0.730 174.962 174.700 -0.781 0.000 1.099 140 T CA -0.364 61.532 62.100 -0.339 0.000 1.011 140 T CB 1.149 69.881 68.868 -0.227 0.000 1.291 140 T HN -0.133 nan 8.240 nan 0.000 0.523 141 A N -0.186 121.769 122.820 -1.441 0.000 2.168 141 A HA 0.178 4.501 4.320 0.005 0.000 0.215 141 A C 0.946 178.208 177.584 -0.536 0.000 1.152 141 A CA 0.527 51.803 52.037 -1.267 0.000 0.716 141 A CB -0.858 17.119 19.000 -1.705 0.000 0.794 141 A HN 0.809 nan 8.150 nan 0.000 0.465 142 D N 0.549 120.710 120.400 -0.399 0.000 2.358 142 D HA 0.121 4.764 4.640 0.005 0.000 0.258 142 D C -1.579 174.628 176.300 -0.155 0.000 1.223 142 D CA -1.912 51.955 54.000 -0.222 0.000 0.886 142 D CB 1.167 41.867 40.800 -0.166 0.000 1.120 142 D HN 0.129 nan 8.370 nan 0.000 0.482 143 P HA -0.070 nan 4.420 nan 0.000 0.234 143 P C 0.455 177.721 177.300 -0.057 0.000 1.167 143 P CA 0.668 63.723 63.100 -0.075 0.000 0.763 143 P CB 0.329 31.991 31.700 -0.062 0.000 0.835 144 K N -0.105 120.257 120.400 -0.062 0.000 2.374 144 K HA 0.128 4.451 4.320 0.005 0.000 0.196 144 K C 0.884 177.458 176.600 -0.042 0.000 1.023 144 K CA 0.063 56.322 56.287 -0.046 0.000 1.103 144 K CB 0.298 32.771 32.500 -0.044 0.000 0.848 144 K HN 0.211 nan 8.250 nan 0.000 0.528 145 S N 0.741 116.411 115.700 -0.051 0.000 2.632 145 S HA 0.421 4.894 4.470 0.005 0.000 0.267 145 S C 0.319 174.908 174.600 -0.019 0.000 1.276 145 S CA -0.988 57.189 58.200 -0.038 0.000 0.998 145 S CB 1.371 64.539 63.200 -0.054 0.000 0.953 145 S HN 0.195 nan 8.310 nan 0.000 0.547 146 A N 1.780 124.596 122.820 -0.006 0.000 2.545 146 A HA 0.369 4.692 4.320 0.005 0.000 0.253 146 A C 0.351 177.939 177.584 0.005 0.000 1.074 146 A CA -0.554 51.484 52.037 0.001 0.000 0.760 146 A CB -0.752 18.253 19.000 0.008 0.000 1.005 146 A HN 0.864 nan 8.150 nan 0.000 0.506 147 V N 4.545 124.458 119.914 -0.002 0.000 2.584 147 V HA -0.094 4.029 4.120 0.005 0.000 0.303 147 V C 1.293 177.387 176.094 -0.000 0.000 1.035 147 V CA 1.054 63.351 62.300 -0.006 0.000 1.172 147 V CB 0.168 31.983 31.823 -0.014 0.000 0.896 147 V HN 1.048 nan 8.190 nan 0.000 0.486 148 K N 2.827 123.226 120.400 -0.001 0.000 2.276 148 K HA 0.230 4.553 4.320 0.005 0.000 0.198 148 K C 0.233 176.825 176.600 -0.013 0.000 1.052 148 K CA 0.410 56.701 56.287 0.008 0.000 0.984 148 K CB 0.459 32.972 32.500 0.023 0.000 0.836 148 K HN 0.672 nan 8.250 nan 0.000 0.490 149 E N 0.557 120.721 120.200 -0.060 0.000 2.390 149 E HA 0.282 4.635 4.350 0.005 0.000 0.280 149 E C -1.222 175.303 176.600 -0.124 0.000 0.992 149 E CA -0.558 55.770 56.400 -0.120 0.000 0.790 149 E CB 2.203 31.733 29.700 -0.283 0.000 1.248 149 E HN 0.052 nan 8.360 nan 0.000 0.447 150 R N 1.551 121.984 120.500 -0.111 0.000 2.476 150 R HA 0.587 4.930 4.340 0.005 0.000 0.305 150 R C -0.494 175.756 176.300 -0.084 0.000 0.965 150 R CA -0.613 55.435 56.100 -0.087 0.000 0.867 150 R CB 1.296 31.567 30.300 -0.049 0.000 1.176 150 R HN 0.268 nan 8.270 nan 0.000 0.447 151 L N 2.566 123.739 121.223 -0.083 0.000 2.325 151 L HA 0.445 4.788 4.340 0.005 0.000 0.281 151 L C -0.140 176.761 176.870 0.053 0.000 1.004 151 L CA -0.997 53.841 54.840 -0.003 0.000 0.823 151 L CB 1.875 43.870 42.059 -0.108 0.000 1.236 151 L HN 0.415 nan 8.230 nan 0.000 0.415 152 Q N 1.965 121.818 119.800 0.089 0.000 2.293 152 Q HA 0.693 5.036 4.340 0.005 0.000 0.251 152 Q C -0.530 175.559 176.000 0.149 0.000 0.930 152 Q CA -0.123 55.723 55.803 0.072 0.000 0.893 152 Q CB 1.834 30.589 28.738 0.028 0.000 1.215 152 Q HN 0.756 nan 8.270 nan 0.000 0.425 153 A N 2.479 125.366 122.820 0.112 0.000 2.429 153 A HA 0.219 4.542 4.320 0.005 0.000 0.289 153 A C -0.247 177.392 177.584 0.092 0.000 1.043 153 A CA -0.654 51.478 52.037 0.158 0.000 0.722 153 A CB 1.240 20.330 19.000 0.150 0.000 1.243 153 A HN 0.823 nan 8.150 nan 0.000 0.415 154 D N 1.013 121.480 120.400 0.110 0.000 2.103 154 D HA -0.122 4.521 4.640 0.005 0.000 0.190 154 D C 0.208 176.398 176.300 -0.184 0.000 0.997 154 D CA 1.776 55.763 54.000 -0.022 0.000 0.833 154 D CB 0.041 40.909 40.800 0.114 0.000 0.961 154 D HN 0.697 nan 8.370 nan 0.000 0.447 155 H N -1.006 118.202 119.070 0.229 0.000 2.572 155 H HA 0.452 5.011 4.556 0.005 0.000 0.359 155 H C -0.341 175.136 175.328 0.249 0.000 1.134 155 H CA -0.686 55.530 56.048 0.280 0.000 1.187 155 H CB 1.814 31.826 29.762 0.418 0.000 1.597 155 H HN -0.020 nan 8.280 nan 0.000 0.524 156 I N 3.715 124.466 120.570 0.303 0.000 2.418 156 I HA 0.079 4.252 4.170 0.005 0.000 0.287 156 I C -0.791 175.482 176.117 0.259 0.000 1.008 156 I CA -0.783 60.634 61.300 0.195 0.000 1.104 156 I CB 1.950 39.989 38.000 0.066 0.000 1.264 156 I HN 0.151 nan 8.210 nan 0.000 0.438 157 L N 8.225 129.594 121.223 0.244 0.000 2.287 157 L HA 0.528 4.871 4.340 0.005 0.000 0.287 157 L C -0.994 175.965 176.870 0.147 0.000 1.022 157 L CA -0.190 54.795 54.840 0.241 0.000 0.814 157 L CB 1.178 43.375 42.059 0.230 0.000 1.217 157 L HN 0.421 nan 8.230 nan 0.000 0.420 158 L N 6.287 127.590 121.223 0.133 0.000 2.260 158 L HA 0.685 5.028 4.340 0.005 0.000 0.289 158 L C 0.332 177.260 176.870 0.096 0.000 1.057 158 L CA -0.261 54.634 54.840 0.092 0.000 0.811 158 L CB 1.158 43.262 42.059 0.074 0.000 1.184 158 L HN 0.868 nan 8.230 nan 0.000 0.429 159 A N 1.178 124.046 122.820 0.081 0.000 3.339 159 A HA 0.271 4.594 4.320 0.005 0.000 0.219 159 A C 0.641 178.268 177.584 0.071 0.000 0.974 159 A CA -0.300 51.787 52.037 0.084 0.000 1.050 159 A CB -0.058 18.997 19.000 0.091 0.000 1.271 159 A HN 0.699 nan 8.150 nan 0.000 0.565 160 T N -2.603 111.990 114.554 0.066 0.000 3.144 160 T HA 0.461 4.814 4.350 0.005 0.000 0.249 160 T C 1.375 176.130 174.700 0.093 0.000 1.089 160 T CA 0.971 63.103 62.100 0.053 0.000 0.989 160 T CB -0.111 68.778 68.868 0.034 0.000 0.992 160 T HN 2.079 nan 8.240 nan 0.000 0.540 161 G N 2.054 110.921 108.800 0.111 0.000 2.566 161 G HA2 -0.169 3.794 3.960 0.005 0.000 0.280 161 G HA3 -0.169 3.794 3.960 0.005 0.000 0.280 161 G C 0.087 175.091 174.900 0.174 0.000 1.225 161 G CA 0.237 45.424 45.100 0.145 0.000 0.966 161 G HN 1.429 nan 8.290 nan 0.000 0.560 162 S N -1.834 114.003 115.700 0.229 0.000 2.900 162 S HA 0.835 5.308 4.470 0.005 0.000 0.320 162 S C -0.816 174.050 174.600 0.442 0.000 1.130 162 S CA 0.171 58.533 58.200 0.270 0.000 0.863 162 S CB 2.586 65.913 63.200 0.212 0.000 1.295 162 S HN 1.799 nan 8.310 nan 0.000 0.596 163 W N 0.534 121.893 121.300 0.098 0.000 3.419 163 W HA 0.373 5.037 4.660 0.006 0.000 0.298 163 W C -3.476 173.087 176.519 0.074 0.000 1.260 163 W CA -1.866 55.536 57.345 0.095 0.000 1.199 163 W CB 1.519 31.038 29.460 0.099 0.000 1.349 163 W HN 0.458 nan 8.180 nan 0.000 0.557 164 P HA -0.045 nan 4.420 nan 0.000 0.268 164 P C -0.790 176.474 177.300 -0.061 0.000 1.204 164 P CA 0.626 63.576 63.100 -0.249 0.000 0.768 164 P CB 0.560 32.019 31.700 -0.403 0.000 0.842 165 Q N 3.135 122.937 119.800 0.003 0.000 2.279 165 Q HA 0.328 4.671 4.340 0.005 0.000 0.256 165 Q C -1.000 175.012 176.000 0.019 0.000 0.937 165 Q CA -0.308 55.525 55.803 0.051 0.000 0.933 165 Q CB 0.394 29.167 28.738 0.059 0.000 1.189 165 Q HN 0.310 nan 8.270 nan 0.000 0.417 166 M N 6.780 126.402 119.600 0.036 0.000 2.023 166 M HA 0.348 4.831 4.480 0.005 0.000 0.325 166 M C -2.273 174.038 176.300 0.019 0.000 0.963 166 M CA -2.445 52.863 55.300 0.013 0.000 0.928 166 M CB 0.736 33.346 32.600 0.016 0.000 1.429 166 M HN 0.513 nan 8.290 nan 0.000 0.404 167 P HA 0.110 nan 4.420 nan 0.000 0.267 167 P C -0.242 177.061 177.300 0.004 0.000 1.200 167 P CA -0.134 62.973 63.100 0.013 0.000 0.772 167 P CB 0.628 32.333 31.700 0.009 0.000 0.855 168 A N 4.533 127.358 122.820 0.007 0.000 3.118 168 A HA 0.323 4.646 4.320 0.005 0.000 0.256 168 A C 0.979 178.560 177.584 -0.006 0.000 1.667 168 A CA -0.713 51.325 52.037 0.001 0.000 1.338 168 A CB -1.556 17.448 19.000 0.007 0.000 1.127 168 A HN 0.603 nan 8.150 nan 0.000 0.634 169 I N -2.100 118.462 120.570 -0.014 0.000 2.577 169 I HA 0.517 4.690 4.170 0.005 0.000 0.300 169 I C -2.324 173.780 176.117 -0.021 0.000 0.990 169 I CA -2.669 58.620 61.300 -0.020 0.000 1.283 169 I CB 1.074 39.055 38.000 -0.032 0.000 1.411 169 I HN 0.083 nan 8.210 nan 0.000 0.515 170 P HA 0.094 nan 4.420 nan 0.000 0.267 170 P C 0.668 177.973 177.300 0.008 0.000 1.205 170 P CA 0.779 63.877 63.100 -0.003 0.000 0.765 170 P CB 0.877 32.580 31.700 0.005 0.000 0.828 171 G N 3.094 111.900 108.800 0.010 0.000 2.176 171 G HA2 -0.331 3.632 3.960 0.005 0.000 0.253 171 G HA3 -0.331 3.632 3.960 0.005 0.000 0.253 171 G C 0.706 175.581 174.900 -0.043 0.000 0.979 171 G CA 0.171 45.319 45.100 0.078 0.000 0.641 171 G HN 0.525 nan 8.290 nan 0.000 0.530 172 I N 1.927 122.451 120.570 -0.076 0.000 2.315 172 I HA -0.144 4.029 4.170 0.005 0.000 0.251 172 I C 2.624 178.665 176.117 -0.127 0.000 1.125 172 I CA 2.611 63.863 61.300 -0.079 0.000 1.392 172 I CB -0.093 37.877 38.000 -0.051 0.000 1.065 172 I HN 0.495 nan 8.210 nan 0.000 0.424 173 E N -0.260 119.800 120.200 -0.233 0.000 2.265 173 E HA -0.269 4.084 4.350 0.005 0.000 0.196 173 E C 1.305 177.706 176.600 -0.331 0.000 0.996 173 E CA 1.449 57.685 56.400 -0.273 0.000 0.832 173 E CB -1.091 28.430 29.700 -0.298 0.000 0.756 173 E HN 0.640 nan 8.360 nan 0.000 0.491 174 H N -0.058 119.002 119.070 -0.017 0.000 2.543 174 H HA 0.181 4.740 4.556 0.005 0.000 0.269 174 H C 0.327 175.630 175.328 -0.040 0.000 1.005 174 H CA 0.054 56.087 56.048 -0.025 0.000 1.146 174 H CB -0.352 29.393 29.762 -0.029 0.000 1.353 174 H HN 0.134 nan 8.280 nan 0.000 0.595 175 C N 1.624 120.921 119.300 -0.005 0.000 2.399 175 C HA 0.559 5.022 4.460 0.005 0.000 0.348 175 C C 1.172 176.132 174.990 -0.050 0.000 1.183 175 C CA -0.990 58.008 59.018 -0.032 0.000 2.023 175 C CB 1.181 28.890 27.740 -0.051 0.000 2.361 175 C HN 0.412 nan 8.230 nan 0.000 0.521 176 I N 0.575 121.100 120.570 -0.075 0.000 2.947 176 I HA 0.833 5.006 4.170 0.005 0.000 0.314 176 I C 0.255 176.284 176.117 -0.147 0.000 1.028 176 I CA -0.113 61.130 61.300 -0.095 0.000 1.077 176 I CB 1.624 39.573 38.000 -0.086 0.000 1.274 176 I HN 0.699 nan 8.210 nan 0.000 0.485 177 S N 0.731 116.307 115.700 -0.206 0.000 2.753 177 S HA 0.338 4.811 4.470 0.005 0.000 0.302 177 S C 1.152 175.547 174.600 -0.340 0.000 1.104 177 S CA 0.035 58.075 58.200 -0.266 0.000 0.968 177 S CB 0.908 63.909 63.200 -0.332 0.000 1.278 177 S HN 0.906 nan 8.310 nan 0.000 0.549 178 S N 1.404 116.877 115.700 -0.378 0.000 2.383 178 S HA -0.204 4.269 4.470 0.005 0.000 0.229 178 S C 1.510 175.979 174.600 -0.219 0.000 1.030 178 S CA 1.428 59.343 58.200 -0.476 0.000 1.002 178 S CB -1.218 61.855 63.200 -0.213 0.000 0.829 178 S HN 0.669 nan 8.310 nan 0.000 0.467 179 N N 2.317 120.875 118.700 -0.237 0.000 2.018 179 N HA -0.133 4.610 4.740 0.005 0.000 0.196 179 N C 1.700 177.154 175.510 -0.093 0.000 1.043 179 N CA 2.070 54.937 53.050 -0.304 0.000 0.856 179 N CB -0.711 37.147 38.487 -1.049 0.000 1.042 179 N HN 0.574 nan 8.380 nan 0.000 0.423 180 E N 0.576 120.656 120.200 -0.199 0.000 2.208 180 E HA 0.084 4.437 4.350 0.005 0.000 0.193 180 E C 1.892 178.622 176.600 0.217 0.000 0.988 180 E CA 0.811 57.277 56.400 0.110 0.000 0.828 180 E CB -0.353 29.368 29.700 0.035 0.000 0.763 180 E HN 0.383 nan 8.360 nan 0.000 0.478 181 A N 0.288 123.104 122.820 -0.006 0.000 1.940 181 A HA -0.181 4.142 4.320 0.005 0.000 0.219 181 A C 1.657 179.327 177.584 0.143 0.000 1.176 181 A CA 1.122 53.148 52.037 -0.020 0.000 0.631 181 A CB -0.816 17.777 19.000 -0.678 0.000 0.814 181 A HN 0.257 nan 8.150 nan 0.000 0.446 182 F N -2.267 117.776 119.950 0.155 0.000 2.641 182 F HA -0.042 4.488 4.527 0.006 0.000 0.298 182 F C 1.086 176.611 175.800 -0.458 0.000 1.146 182 F CA 1.010 58.941 58.000 -0.114 0.000 1.464 182 F CB -0.247 38.614 39.000 -0.232 0.000 1.101 182 F HN 0.351 nan 8.300 nan 0.000 0.585 183 Y N -1.545 118.998 120.300 0.405 0.000 2.672 183 Y HA 0.308 4.861 4.550 0.005 0.000 0.252 183 Y C 0.432 176.540 175.900 0.347 0.000 1.132 183 Y CA -0.949 57.355 58.100 0.339 0.000 1.228 183 Y CB -0.172 38.495 38.460 0.345 0.000 1.310 183 Y HN -0.293 nan 8.280 nan 0.000 0.549 184 L N 3.201 124.737 121.223 0.521 0.000 2.578 184 L HA -0.035 4.308 4.340 0.005 0.000 0.279 184 L C -1.445 175.753 176.870 0.547 0.000 1.227 184 L CA -0.820 54.296 54.840 0.460 0.000 0.900 184 L CB 0.522 42.799 42.059 0.363 0.000 1.144 184 L HN -0.009 nan 8.230 nan 0.000 0.496 185 P HA -0.048 nan 4.420 nan 0.000 0.222 185 P C -0.323 177.182 177.300 0.343 0.000 1.153 185 P CA 1.154 64.439 63.100 0.309 0.000 0.798 185 P CB 0.364 32.179 31.700 0.192 0.000 0.796 186 E N -0.546 119.769 120.200 0.192 0.000 2.288 186 E HA 0.354 4.707 4.350 0.005 0.000 0.268 186 E C -2.717 173.636 176.600 -0.412 0.000 0.885 186 E CA -2.827 53.587 56.400 0.023 0.000 0.767 186 E CB 1.060 30.760 29.700 -0.000 0.000 1.220 186 E HN 0.006 nan 8.360 nan 0.000 0.427 187 P HA 0.241 nan 4.420 nan 0.000 0.280 187 P C -2.517 174.505 177.300 -0.464 0.000 1.244 187 P CA -1.572 60.959 63.100 -0.947 0.000 0.784 187 P CB -0.136 31.212 31.700 -0.587 0.000 0.913 188 P HA 0.202 nan 4.420 nan 0.000 0.271 188 P C 0.990 178.144 177.300 -0.242 0.000 1.216 188 P CA -0.078 62.807 63.100 -0.358 0.000 0.771 188 P CB 0.943 32.336 31.700 -0.512 0.000 0.864 189 R N 2.341 122.744 120.500 -0.162 0.000 2.073 189 R HA -0.004 4.339 4.340 0.005 0.000 0.229 189 R C 0.451 176.691 176.300 -0.099 0.000 1.120 189 R CA 1.128 57.166 56.100 -0.102 0.000 0.967 189 R CB 0.223 30.481 30.300 -0.070 0.000 0.862 189 R HN 0.478 nan 8.270 nan 0.000 0.436 190 R N -0.143 120.285 120.500 -0.120 0.000 2.534 190 R HA 0.389 4.732 4.340 0.005 0.000 0.301 190 R C -1.636 174.563 176.300 -0.168 0.000 0.961 190 R CA -0.493 55.543 56.100 -0.107 0.000 0.871 190 R CB 2.781 33.040 30.300 -0.070 0.000 1.170 190 R HN -0.055 nan 8.270 nan 0.000 0.446 191 V N 4.812 124.625 119.914 -0.169 0.000 2.686 191 V HA 0.455 4.578 4.120 0.005 0.000 0.306 191 V C -1.648 174.380 176.094 -0.110 0.000 1.065 191 V CA -0.988 61.168 62.300 -0.241 0.000 0.894 191 V CB 1.977 33.482 31.823 -0.529 0.000 1.004 191 V HN 0.587 nan 8.190 nan 0.000 0.424 192 L N 6.787 127.958 121.223 -0.088 0.000 2.272 192 L HA 0.731 5.074 4.340 0.005 0.000 0.289 192 L C 0.380 177.247 176.870 -0.005 0.000 1.032 192 L CA 0.409 55.244 54.840 -0.009 0.000 0.810 192 L CB 1.602 43.671 42.059 0.016 0.000 1.205 192 L HN 0.915 nan 8.230 nan 0.000 0.422 193 T N 2.536 117.122 114.554 0.052 0.000 2.744 193 T HA 0.579 4.932 4.350 0.005 0.000 0.291 193 T C -0.200 174.540 174.700 0.067 0.000 0.957 193 T CA -0.722 61.418 62.100 0.067 0.000 1.002 193 T CB 0.847 69.793 68.868 0.129 0.000 0.919 193 T HN 0.306 nan 8.240 nan 0.000 0.468 194 V N 3.602 123.544 119.914 0.046 0.000 2.364 194 V HA 0.794 4.917 4.120 0.005 0.000 0.272 194 V C 0.890 177.028 176.094 0.073 0.000 1.036 194 V CA 0.246 62.593 62.300 0.077 0.000 0.880 194 V CB 0.206 32.058 31.823 0.049 0.000 0.991 194 V HN 1.475 nan 8.190 nan 0.000 0.460 195 G N 3.464 112.338 108.800 0.124 0.000 2.435 195 G HA2 0.342 4.305 3.960 0.005 0.000 0.603 195 G HA3 0.342 4.305 3.960 0.005 0.000 0.603 195 G C 0.112 175.002 174.900 -0.017 0.000 1.496 195 G CA -0.337 44.819 45.100 0.093 0.000 0.896 195 G HN 1.000 nan 8.290 nan 0.000 0.657 196 G N -0.339 108.293 108.800 -0.280 0.000 3.277 196 G HA2 0.606 4.569 3.960 0.005 0.000 0.243 196 G HA3 0.606 4.569 3.960 0.005 0.000 0.243 196 G C 0.899 175.574 174.900 -0.375 0.000 1.107 196 G CA 1.143 45.896 45.100 -0.579 0.000 0.771 196 G HN 1.288 nan 8.290 nan 0.000 0.544 197 G N 0.068 108.749 108.800 -0.198 0.000 2.525 197 G HA2 0.396 4.359 3.960 0.005 0.000 0.287 197 G HA3 0.396 4.359 3.960 0.005 0.000 0.287 197 G C 0.778 175.660 174.900 -0.031 0.000 1.350 197 G CA -0.326 44.754 45.100 -0.033 0.000 1.039 197 G HN 0.246 nan 8.290 nan 0.000 0.513 198 F N -1.305 118.640 119.950 -0.008 0.000 2.325 198 F HA 0.195 4.724 4.527 0.004 0.000 0.299 198 F C 2.074 177.889 175.800 0.025 0.000 1.090 198 F CA 0.553 58.529 58.000 -0.039 0.000 1.392 198 F CB -0.326 38.686 39.000 0.019 0.000 1.053 198 F HN 0.179 nan 8.300 nan 0.000 0.521 199 I N 0.118 120.107 120.570 -0.969 0.000 2.252 199 I HA -0.244 3.929 4.170 0.005 0.000 0.245 199 I C 2.807 178.871 176.117 -0.087 0.000 1.102 199 I CA 1.479 62.426 61.300 -0.589 0.000 1.385 199 I CB -0.570 37.075 38.000 -0.591 0.000 1.064 199 I HN 0.382 nan 8.210 nan 0.000 0.414 200 S N 0.436 116.071 115.700 -0.108 0.000 2.355 200 S HA -0.129 4.344 4.470 0.005 0.000 0.222 200 S C 2.100 176.717 174.600 0.028 0.000 1.031 200 S CA 1.298 59.498 58.200 -0.000 0.000 0.993 200 S CB -0.208 62.975 63.200 -0.028 0.000 0.859 200 S HN 0.215 nan 8.310 nan 0.000 0.453 201 V N 1.860 121.758 119.914 -0.027 0.000 2.295 201 V HA -0.164 3.959 4.120 0.005 0.000 0.246 201 V C 2.482 178.565 176.094 -0.018 0.000 1.049 201 V CA 2.226 64.509 62.300 -0.029 0.000 1.024 201 V CB -0.828 30.950 31.823 -0.076 0.000 0.648 201 V HN 0.541 nan 8.190 nan 0.000 0.447 202 E N -0.673 119.515 120.200 -0.020 0.000 2.077 202 E HA -0.205 4.148 4.350 0.005 0.000 0.193 202 E C 2.093 178.554 176.600 -0.231 0.000 0.989 202 E CA 1.498 57.849 56.400 -0.081 0.000 0.800 202 E CB -0.214 29.462 29.700 -0.041 0.000 0.746 202 E HN 0.569 nan 8.360 nan 0.000 0.452 203 F N 0.785 120.629 119.950 -0.177 0.000 2.186 203 F HA -0.096 4.434 4.527 0.004 0.000 0.299 203 F C 2.373 178.025 175.800 -0.246 0.000 1.090 203 F CA 1.025 58.811 58.000 -0.357 0.000 1.307 203 F CB -0.462 38.332 39.000 -0.342 0.000 1.019 203 F HN -0.013 nan 8.300 nan 0.000 0.489 204 A N 0.075 122.982 122.820 0.145 0.000 1.940 204 A HA -0.146 4.177 4.320 0.005 0.000 0.219 204 A C 2.545 180.186 177.584 0.094 0.000 1.176 204 A CA 1.904 54.048 52.037 0.179 0.000 0.631 204 A CB -1.609 17.461 19.000 0.116 0.000 0.814 204 A HN 0.416 nan 8.150 nan 0.000 0.446 205 G N -0.353 108.451 108.800 0.007 0.000 2.408 205 G HA2 -0.105 3.858 3.960 0.005 0.000 0.217 205 G HA3 -0.105 3.858 3.960 0.005 0.000 0.217 205 G C 1.502 176.410 174.900 0.013 0.000 1.150 205 G CA 1.037 46.138 45.100 0.000 0.000 0.776 205 G HN 0.488 nan 8.290 nan 0.000 0.542 206 I N -0.343 120.175 120.570 -0.087 0.000 2.286 206 I HA -0.016 4.157 4.170 0.005 0.000 0.245 206 I C 2.285 178.487 176.117 0.142 0.000 1.104 206 I CA 0.584 61.856 61.300 -0.048 0.000 1.397 206 I CB -0.149 37.644 38.000 -0.345 0.000 1.072 206 I HN 0.025 nan 8.210 nan 0.000 0.417 207 F N 0.934 120.988 119.950 0.173 0.000 2.186 207 F HA -0.173 4.356 4.527 0.004 0.000 0.299 207 F C 2.343 178.191 175.800 0.080 0.000 1.090 207 F CA 1.228 59.283 58.000 0.092 0.000 1.307 207 F CB -1.211 37.801 39.000 0.021 0.000 1.019 207 F HN 0.125 nan 8.300 nan 0.000 0.489 208 N N 0.506 119.354 118.700 0.246 0.000 2.149 208 N HA -0.164 4.579 4.740 0.005 0.000 0.188 208 N C 1.723 177.296 175.510 0.106 0.000 1.019 208 N CA 1.458 54.589 53.050 0.136 0.000 0.857 208 N CB -0.239 38.298 38.487 0.082 0.000 0.997 208 N HN 0.186 nan 8.380 nan 0.000 0.426 209 A N -1.621 121.278 122.820 0.133 0.000 2.021 209 A HA 0.057 4.380 4.320 0.005 0.000 0.216 209 A C 1.062 178.605 177.584 -0.068 0.000 1.163 209 A CA 0.616 52.666 52.037 0.022 0.000 0.676 209 A CB -0.416 18.592 19.000 0.014 0.000 0.818 209 A HN 0.446 nan 8.150 nan 0.000 0.453 210 Y N 0.775 121.171 120.300 0.160 0.000 2.555 210 Y HA 0.160 4.713 4.550 0.005 0.000 0.259 210 Y C 0.749 176.698 175.900 0.082 0.000 1.179 210 Y CA -0.347 57.865 58.100 0.187 0.000 1.230 210 Y CB 0.286 38.982 38.460 0.393 0.000 1.146 210 Y HN 0.283 nan 8.280 nan 0.000 0.526 211 K N 0.821 121.302 120.400 0.134 0.000 2.270 211 K HA 0.315 4.638 4.320 0.005 0.000 0.276 211 K C -2.789 173.831 176.600 0.034 0.000 1.023 211 K CA -1.786 54.530 56.287 0.049 0.000 0.955 211 K CB 0.422 32.941 32.500 0.031 0.000 0.975 211 K HN -0.111 nan 8.250 nan 0.000 0.471 212 P HA 0.064 nan 4.420 nan 0.000 0.271 212 P C -2.475 174.832 177.300 0.011 0.000 1.238 212 P CA -0.979 62.130 63.100 0.016 0.000 0.794 212 P CB -0.591 31.108 31.700 -0.002 0.000 0.959 213 P HA 0.006 nan 4.420 nan 0.000 0.263 213 P C 0.963 178.264 177.300 0.002 0.000 1.175 213 P CA 1.639 64.745 63.100 0.010 0.000 0.761 213 P CB -0.189 31.519 31.700 0.013 0.000 0.794 214 G N 2.008 110.808 108.800 0.001 0.000 2.168 214 G HA2 -0.195 3.768 3.960 0.005 0.000 0.263 214 G HA3 -0.195 3.768 3.960 0.005 0.000 0.263 214 G C 0.671 175.565 174.900 -0.010 0.000 0.977 214 G CA -0.055 45.042 45.100 -0.004 0.000 0.659 214 G HN 0.897 nan 8.290 nan 0.000 0.533 215 G N -0.750 108.044 108.800 -0.010 0.000 2.606 215 G HA2 0.548 4.511 3.960 0.005 0.000 0.252 215 G HA3 0.548 4.511 3.960 0.005 0.000 0.252 215 G C -0.213 174.678 174.900 -0.014 0.000 1.206 215 G CA 0.438 45.527 45.100 -0.019 0.000 0.861 215 G HN 0.666 nan 8.290 nan 0.000 0.561 216 K N -0.047 120.341 120.400 -0.020 0.000 2.535 216 K HA 0.464 4.787 4.320 0.005 0.000 0.250 216 K C -0.996 175.597 176.600 -0.013 0.000 0.948 216 K CA -0.540 55.739 56.287 -0.013 0.000 0.796 216 K CB 2.026 34.517 32.500 -0.014 0.000 1.216 216 K HN 0.287 nan 8.250 nan 0.000 0.432 217 V N 3.623 123.542 119.914 0.009 0.000 2.439 217 V HA 0.498 4.621 4.120 0.005 0.000 0.282 217 V C -0.372 175.736 176.094 0.024 0.000 1.039 217 V CA -0.450 61.867 62.300 0.028 0.000 0.913 217 V CB 1.594 33.469 31.823 0.086 0.000 0.983 217 V HN 0.851 nan 8.190 nan 0.000 0.460 218 T N 6.371 120.941 114.554 0.026 0.000 2.807 218 T HA 0.574 4.927 4.350 0.005 0.000 0.279 218 T C -0.599 174.133 174.700 0.054 0.000 0.993 218 T CA -0.294 61.825 62.100 0.031 0.000 0.970 218 T CB 1.423 70.312 68.868 0.035 0.000 0.950 218 T HN 0.534 nan 8.240 nan 0.000 0.441 219 L N 4.335 125.587 121.223 0.049 0.000 2.322 219 L HA 0.767 5.110 4.340 0.005 0.000 0.281 219 L C -0.166 176.749 176.870 0.075 0.000 1.014 219 L CA -0.623 54.256 54.840 0.065 0.000 0.815 219 L CB 0.415 42.503 42.059 0.048 0.000 1.247 219 L HN 0.965 nan 8.230 nan 0.000 0.421 220 C N 3.043 122.415 119.300 0.120 0.000 2.562 220 C HA 0.776 5.239 4.460 0.005 0.000 0.332 220 C C -0.906 174.222 174.990 0.230 0.000 1.201 220 C CA -0.862 58.242 59.018 0.143 0.000 1.803 220 C CB 1.228 29.090 27.740 0.204 0.000 2.328 220 C HN 0.844 nan 8.230 nan 0.000 0.500 221 Y N 2.001 122.319 120.300 0.030 0.000 2.482 221 Y HA 0.466 5.017 4.550 0.003 0.000 0.334 221 Y C 1.097 177.012 175.900 0.025 0.000 1.091 221 Y CA -1.077 57.041 58.100 0.030 0.000 1.027 221 Y CB 1.282 39.752 38.460 0.017 0.000 1.306 221 Y HN 0.945 nan 8.280 nan 0.000 0.446 222 R N 2.151 122.356 120.500 -0.491 0.000 2.115 222 R HA -0.001 4.342 4.340 0.005 0.000 0.230 222 R C -0.603 175.367 176.300 -0.551 0.000 1.111 222 R CA 1.322 57.175 56.100 -0.412 0.000 0.976 222 R CB -0.293 29.855 30.300 -0.254 0.000 0.870 222 R HN 0.638 nan 8.270 nan 0.000 0.445 223 N N 0.142 118.193 118.700 -1.081 0.000 2.681 223 N HA 0.059 4.802 4.740 0.005 0.000 0.311 223 N C 0.080 175.427 175.510 -0.271 0.000 1.303 223 N CA -0.525 52.188 53.050 -0.562 0.000 0.926 223 N CB 0.311 38.559 38.487 -0.398 0.000 1.136 223 N HN -0.026 nan 8.380 nan 0.000 0.592 224 N N -0.847 117.821 118.700 -0.053 0.000 2.415 224 N HA 0.143 4.886 4.740 0.005 0.000 0.176 224 N C -1.167 174.408 175.510 0.107 0.000 1.042 224 N CA 0.383 53.443 53.050 0.016 0.000 0.902 224 N CB 0.258 38.751 38.487 0.010 0.000 0.986 224 N HN 0.310 nan 8.380 nan 0.000 0.447 225 L N 0.909 122.272 121.223 0.232 0.000 2.505 225 L HA 0.445 4.788 4.340 0.005 0.000 0.266 225 L C -0.747 176.269 176.870 0.242 0.000 0.954 225 L CA -0.997 53.963 54.840 0.201 0.000 0.852 225 L CB 1.281 43.408 42.059 0.113 0.000 1.282 225 L HN 0.122 nan 8.230 nan 0.000 0.403 226 I N 2.072 122.684 120.570 0.070 0.000 3.138 226 I HA 0.348 4.521 4.170 0.005 0.000 0.288 226 I C 0.358 176.368 176.117 -0.177 0.000 1.148 226 I CA -0.627 60.540 61.300 -0.222 0.000 1.315 226 I CB 0.270 38.169 38.000 -0.169 0.000 1.426 226 I HN 0.730 nan 8.210 nan 0.000 0.615 227 L N 0.597 121.672 121.223 -0.246 0.000 3.608 227 L HA -0.172 4.171 4.340 0.005 0.000 0.422 227 L C 0.562 177.528 176.870 0.159 0.000 1.260 227 L CA 0.255 55.053 54.840 -0.070 0.000 0.889 227 L CB -1.603 40.305 42.059 -0.252 0.000 1.821 227 L HN 0.731 nan 8.230 nan 0.000 0.884 228 R N 0.681 121.234 120.500 0.087 0.000 2.566 228 R HA 0.153 4.496 4.340 0.005 0.000 0.273 228 R C 1.441 177.859 176.300 0.197 0.000 0.981 228 R CA 1.497 57.686 56.100 0.149 0.000 1.091 228 R CB 0.296 30.687 30.300 0.151 0.000 0.924 228 R HN 0.569 nan 8.270 nan 0.000 0.411 229 G N 2.253 111.115 108.800 0.103 0.000 2.213 229 G HA2 -0.278 3.685 3.960 0.005 0.000 0.236 229 G HA3 -0.278 3.685 3.960 0.005 0.000 0.236 229 G C -0.033 174.753 174.900 -0.191 0.000 0.991 229 G CA -0.252 44.821 45.100 -0.045 0.000 0.629 229 G HN 0.506 nan 8.290 nan 0.000 0.517 230 F N 1.175 121.101 119.950 -0.040 0.000 2.461 230 F HA 0.515 5.044 4.527 0.004 0.000 0.332 230 F C 0.873 176.589 175.800 -0.139 0.000 1.073 230 F CA -0.515 57.441 58.000 -0.073 0.000 1.017 230 F CB 0.600 39.569 39.000 -0.052 0.000 1.301 230 F HN -0.001 nan 8.300 nan 0.000 0.492 231 D N 1.376 121.766 120.400 -0.017 0.000 2.488 231 D HA -0.092 4.551 4.640 0.005 0.000 0.238 231 D C 0.721 177.009 176.300 -0.021 0.000 1.138 231 D CA 0.315 54.209 54.000 -0.176 0.000 0.873 231 D CB 1.000 41.657 40.800 -0.237 0.000 1.183 231 D HN 0.781 nan 8.370 nan 0.000 0.458 232 E N 2.007 122.199 120.200 -0.013 0.000 2.072 232 E HA -0.145 4.208 4.350 0.005 0.000 0.190 232 E C 1.408 178.022 176.600 0.022 0.000 0.982 232 E CA 1.036 57.450 56.400 0.022 0.000 0.803 232 E CB 0.202 29.923 29.700 0.035 0.000 0.755 232 E HN 0.567 nan 8.360 nan 0.000 0.453 233 T N 1.444 116.017 114.554 0.032 0.000 2.720 233 T HA -0.172 4.181 4.350 0.005 0.000 0.268 233 T C 1.905 176.605 174.700 -0.001 0.000 1.037 233 T CA 1.362 63.479 62.100 0.029 0.000 1.144 233 T CB -0.208 68.695 68.868 0.057 0.000 0.864 233 T HN 0.183 nan 8.240 nan 0.000 0.444 234 I N 0.564 121.128 120.570 -0.009 0.000 2.252 234 I HA -0.173 4.000 4.170 0.005 0.000 0.245 234 I C 2.798 178.886 176.117 -0.049 0.000 1.102 234 I CA 1.264 62.541 61.300 -0.038 0.000 1.385 234 I CB -0.205 37.782 38.000 -0.021 0.000 1.064 234 I HN 0.142 nan 8.210 nan 0.000 0.414 235 R N 0.555 121.043 120.500 -0.020 0.000 2.091 235 R HA -0.191 4.152 4.340 0.005 0.000 0.238 235 R C 2.111 178.394 176.300 -0.029 0.000 1.136 235 R CA 1.578 57.661 56.100 -0.029 0.000 0.959 235 R CB -0.347 29.961 30.300 0.013 0.000 0.856 235 R HN 0.469 nan 8.270 nan 0.000 0.437 236 E N 0.079 120.271 120.200 -0.014 0.000 2.152 236 E HA -0.191 4.162 4.350 0.005 0.000 0.192 236 E C 1.796 178.381 176.600 -0.024 0.000 0.983 236 E CA 0.889 57.281 56.400 -0.013 0.000 0.818 236 E CB 0.058 29.756 29.700 -0.004 0.000 0.758 236 E HN 0.250 nan 8.360 nan 0.000 0.467 237 E N 1.163 121.342 120.200 -0.034 0.000 2.122 237 E HA -0.079 4.274 4.350 0.005 0.000 0.190 237 E C 1.941 178.511 176.600 -0.049 0.000 0.977 237 E CA 0.321 56.698 56.400 -0.039 0.000 0.820 237 E CB -0.085 29.584 29.700 -0.052 0.000 0.770 237 E HN 0.038 nan 8.360 nan 0.000 0.462 238 V N 0.084 119.956 119.914 -0.070 0.000 2.515 238 V HA -0.195 3.928 4.120 0.005 0.000 0.250 238 V C 1.829 177.884 176.094 -0.064 0.000 1.058 238 V CA 2.341 64.592 62.300 -0.081 0.000 1.064 238 V CB -0.529 31.219 31.823 -0.124 0.000 0.675 238 V HN 0.383 nan 8.190 nan 0.000 0.461 239 T N -0.056 114.465 114.554 -0.055 0.000 2.708 239 T HA -0.203 4.150 4.350 0.005 0.000 0.266 239 T C 1.856 176.528 174.700 -0.046 0.000 1.037 239 T CA 1.902 63.975 62.100 -0.045 0.000 1.146 239 T CB -0.202 68.648 68.868 -0.030 0.000 0.865 239 T HN 0.505 nan 8.240 nan 0.000 0.435 240 K N 0.803 121.180 120.400 -0.038 0.000 2.097 240 K HA -0.067 4.256 4.320 0.005 0.000 0.206 240 K C 2.578 179.144 176.600 -0.057 0.000 1.049 240 K CA 1.175 57.438 56.287 -0.040 0.000 0.933 240 K CB -0.088 32.403 32.500 -0.016 0.000 0.717 240 K HN 0.423 nan 8.250 nan 0.000 0.442 241 Q N 0.333 120.117 119.800 -0.027 0.000 2.269 241 Q HA 0.014 4.357 4.340 0.005 0.000 0.201 241 Q C 2.103 178.054 176.000 -0.082 0.000 0.946 241 Q CA 0.606 56.414 55.803 0.009 0.000 0.877 241 Q CB 0.138 28.943 28.738 0.112 0.000 0.963 241 Q HN 0.282 nan 8.270 nan 0.000 0.472 242 L N -0.088 121.093 121.223 -0.071 0.000 2.027 242 L HA -0.148 4.195 4.340 0.005 0.000 0.206 242 L C 2.331 179.137 176.870 -0.108 0.000 1.074 242 L CA 1.211 56.006 54.840 -0.075 0.000 0.745 242 L CB -0.663 41.364 42.059 -0.053 0.000 0.898 242 L HN 0.202 nan 8.230 nan 0.000 0.433 243 T N 0.158 114.647 114.554 -0.108 0.000 2.720 243 T HA -0.198 4.155 4.350 0.005 0.000 0.268 243 T C 1.976 176.563 174.700 -0.189 0.000 1.037 243 T CA 1.390 63.420 62.100 -0.116 0.000 1.144 243 T CB -0.263 68.550 68.868 -0.091 0.000 0.864 243 T HN 0.447 nan 8.240 nan 0.000 0.444 244 A N 1.625 124.264 122.820 -0.302 0.000 2.019 244 A HA -0.054 4.269 4.320 0.005 0.000 0.219 244 A C 2.003 179.239 177.584 -0.579 0.000 1.164 244 A CA 1.329 53.043 52.037 -0.538 0.000 0.644 244 A CB -0.437 17.970 19.000 -0.989 0.000 0.805 244 A HN 0.408 nan 8.150 nan 0.000 0.449 245 N N -1.036 117.415 118.700 -0.415 0.000 2.279 245 N HA 0.252 4.995 4.740 0.005 0.000 0.226 245 N C 0.801 176.236 175.510 -0.124 0.000 1.126 245 N CA 0.819 53.725 53.050 -0.240 0.000 0.846 245 N CB 0.095 38.509 38.487 -0.122 0.000 1.050 245 N HN 0.525 nan 8.380 nan 0.000 0.502 246 G N 0.099 108.824 108.800 -0.126 0.000 2.157 246 G HA2 -0.235 3.728 3.960 0.005 0.000 0.239 246 G HA3 -0.235 3.728 3.960 0.005 0.000 0.239 246 G C -0.005 174.867 174.900 -0.046 0.000 0.982 246 G CA -0.017 45.038 45.100 -0.075 0.000 0.650 246 G HN 0.313 nan 8.290 nan 0.000 0.527 247 I N 1.249 121.791 120.570 -0.046 0.000 2.395 247 I HA 0.417 4.590 4.170 0.005 0.000 0.289 247 I C 0.599 176.698 176.117 -0.029 0.000 1.023 247 I CA -0.649 60.639 61.300 -0.021 0.000 1.350 247 I CB 1.325 39.320 38.000 -0.009 0.000 1.409 247 I HN 0.256 nan 8.210 nan 0.000 0.507 248 E N 7.137 127.326 120.200 -0.018 0.000 2.229 248 E HA 0.394 4.747 4.350 0.005 0.000 0.283 248 E C -1.225 175.364 176.600 -0.018 0.000 1.030 248 E CA -0.216 56.169 56.400 -0.025 0.000 0.836 248 E CB 0.841 30.526 29.700 -0.024 0.000 1.068 248 E HN 0.411 nan 8.360 nan 0.000 0.401 249 I N 5.221 125.776 120.570 -0.025 0.000 2.330 249 I HA 0.243 4.416 4.170 0.005 0.000 0.289 249 I C -0.165 175.938 176.117 -0.024 0.000 1.001 249 I CA -0.191 61.102 61.300 -0.011 0.000 1.193 249 I CB 1.209 39.205 38.000 -0.006 0.000 1.345 249 I HN 0.593 nan 8.210 nan 0.000 0.461 250 M N 6.685 126.267 119.600 -0.030 0.000 2.152 250 M HA 0.281 4.764 4.480 0.005 0.000 0.354 250 M C -0.128 176.141 176.300 -0.051 0.000 1.173 250 M CA -0.409 54.837 55.300 -0.090 0.000 1.110 250 M CB 0.619 33.101 32.600 -0.195 0.000 1.366 250 M HN 0.631 nan 8.290 nan 0.000 0.415 251 T N -1.003 113.529 114.554 -0.037 0.000 2.912 251 T HA 0.397 4.750 4.350 0.005 0.000 0.280 251 T C 0.766 175.418 174.700 -0.080 0.000 0.989 251 T CA -0.837 61.259 62.100 -0.006 0.000 0.995 251 T CB 0.911 69.799 68.868 0.033 0.000 1.077 251 T HN 0.713 nan 8.240 nan 0.000 0.531 252 N N 0.481 119.113 118.700 -0.114 0.000 2.714 252 N HA -0.141 4.602 4.740 0.005 0.000 0.250 252 N C -0.702 174.735 175.510 -0.121 0.000 1.117 252 N CA 0.963 53.937 53.050 -0.126 0.000 0.719 252 N CB -0.714 37.717 38.487 -0.093 0.000 1.081 252 N HN 0.720 nan 8.380 nan 0.000 0.557 253 E N 0.460 120.586 120.200 -0.123 0.000 2.238 253 E HA 0.509 4.862 4.350 0.005 0.000 0.267 253 E C -0.518 176.136 176.600 0.091 0.000 0.887 253 E CA -0.595 55.737 56.400 -0.114 0.000 0.769 253 E CB 2.141 31.573 29.700 -0.447 0.000 1.187 253 E HN 0.182 nan 8.360 nan 0.000 0.416 254 N N 1.875 120.749 118.700 0.291 0.000 2.425 254 N HA 0.345 5.088 4.740 0.005 0.000 0.289 254 N C -3.031 172.642 175.510 0.270 0.000 1.074 254 N CA -1.780 51.425 53.050 0.259 0.000 0.905 254 N CB 2.045 40.587 38.487 0.090 0.000 1.586 254 N HN -0.017 nan 8.380 nan 0.000 0.490 255 P HA 0.159 nan 4.420 nan 0.000 0.267 255 P C -0.511 176.705 177.300 -0.141 0.000 1.209 255 P CA 0.107 63.035 63.100 -0.287 0.000 0.763 255 P CB 1.020 32.561 31.700 -0.264 0.000 0.816 256 A N 4.156 126.886 122.820 -0.151 0.000 2.140 256 A HA 0.149 4.472 4.320 0.005 0.000 0.209 256 A C 0.704 178.237 177.584 -0.085 0.000 1.181 256 A CA 1.017 53.008 52.037 -0.077 0.000 0.824 256 A CB -0.048 18.930 19.000 -0.036 0.000 0.879 256 A HN 0.472 nan 8.150 nan 0.000 0.480 257 K N -0.721 119.598 120.400 -0.135 0.000 2.557 257 K HA 0.537 4.860 4.320 0.005 0.000 0.261 257 K C -2.230 174.291 176.600 -0.131 0.000 0.932 257 K CA -0.436 55.794 56.287 -0.095 0.000 0.829 257 K CB 2.265 34.729 32.500 -0.059 0.000 1.358 257 K HN -0.080 nan 8.250 nan 0.000 0.430 258 V N 3.070 122.950 119.914 -0.056 0.000 2.443 258 V HA 0.374 4.497 4.120 0.005 0.000 0.293 258 V C -0.650 175.474 176.094 0.049 0.000 1.021 258 V CA -0.742 61.535 62.300 -0.037 0.000 0.848 258 V CB 1.434 33.250 31.823 -0.013 0.000 0.998 258 V HN 0.857 nan 8.190 nan 0.000 0.424 259 S N 5.190 120.893 115.700 0.005 0.000 2.549 259 S HA 0.701 5.174 4.470 0.005 0.000 0.297 259 S C -0.500 173.997 174.600 -0.172 0.000 1.115 259 S CA -0.751 57.427 58.200 -0.038 0.000 1.059 259 S CB 2.047 65.255 63.200 0.013 0.000 1.046 259 S HN 0.601 nan 8.310 nan 0.000 0.506 260 L N 2.875 123.847 121.223 -0.418 0.000 2.278 260 L HA 0.323 4.666 4.340 0.005 0.000 0.287 260 L C -0.415 176.335 176.870 -0.200 0.000 1.072 260 L CA -0.481 54.105 54.840 -0.423 0.000 0.819 260 L CB 0.394 42.035 42.059 -0.697 0.000 1.176 260 L HN 0.706 nan 8.230 nan 0.000 0.435 261 N N 1.814 120.438 118.700 -0.127 0.000 2.444 261 N HA 0.000 4.743 4.740 0.005 0.000 0.255 261 N C 1.152 176.613 175.510 -0.081 0.000 1.255 261 N CA 0.193 53.190 53.050 -0.089 0.000 0.933 261 N CB 1.488 39.936 38.487 -0.065 0.000 1.143 261 N HN 0.612 nan 8.380 nan 0.000 0.453 262 T N -0.988 113.527 114.554 -0.065 0.000 2.881 262 T HA -0.178 4.175 4.350 0.005 0.000 0.270 262 T C 0.799 175.475 174.700 -0.040 0.000 1.068 262 T CA 1.498 63.569 62.100 -0.049 0.000 1.131 262 T CB -0.227 68.618 68.868 -0.038 0.000 0.871 262 T HN 0.617 nan 8.240 nan 0.000 0.479 263 D N -0.148 120.228 120.400 -0.041 0.000 2.336 263 D HA 0.244 4.887 4.640 0.005 0.000 0.229 263 D C 1.618 177.898 176.300 -0.033 0.000 1.061 263 D CA 0.776 54.757 54.000 -0.032 0.000 0.875 263 D CB -0.805 39.977 40.800 -0.030 0.000 0.904 263 D HN 0.632 nan 8.370 nan 0.000 0.525 264 G N -0.020 108.755 108.800 -0.043 0.000 2.213 264 G HA2 -0.300 3.663 3.960 0.005 0.000 0.236 264 G HA3 -0.300 3.663 3.960 0.005 0.000 0.236 264 G C 0.517 175.388 174.900 -0.047 0.000 0.991 264 G CA 0.371 45.447 45.100 -0.039 0.000 0.629 264 G HN 0.857 nan 8.290 nan 0.000 0.517 265 S N -0.282 115.389 115.700 -0.048 0.000 2.596 265 S HA 0.668 5.141 4.470 0.005 0.000 0.260 265 S C -0.028 174.540 174.600 -0.052 0.000 1.336 265 S CA 0.381 58.552 58.200 -0.048 0.000 0.993 265 S CB 1.693 64.871 63.200 -0.038 0.000 0.923 265 S HN 0.363 nan 8.310 nan 0.000 0.567 266 K N 0.554 120.929 120.400 -0.041 0.000 2.221 266 K HA 0.405 4.728 4.320 0.005 0.000 0.258 266 K C -1.170 175.438 176.600 0.013 0.000 0.944 266 K CA -0.484 55.782 56.287 -0.037 0.000 0.823 266 K CB 1.168 33.638 32.500 -0.049 0.000 1.113 266 K HN 0.775 nan 8.250 nan 0.000 0.431 267 H N 1.838 120.854 119.070 -0.090 0.000 2.597 267 H HA 0.410 4.969 4.556 0.005 0.000 0.303 267 H C -1.108 174.160 175.328 -0.100 0.000 1.057 267 H CA -0.588 55.414 56.048 -0.077 0.000 1.261 267 H CB 0.392 30.114 29.762 -0.066 0.000 1.397 267 H HN 0.211 nan 8.280 nan 0.000 0.461 268 V N 5.956 125.611 119.914 -0.431 0.000 2.383 268 V HA 0.258 4.381 4.120 0.005 0.000 0.275 268 V C 0.204 175.908 176.094 -0.649 0.000 1.036 268 V CA -0.503 61.492 62.300 -0.508 0.000 0.889 268 V CB 1.375 32.891 31.823 -0.511 0.000 0.985 268 V HN 0.872 nan 8.190 nan 0.000 0.459 269 T N 6.012 120.247 114.554 -0.532 0.000 2.771 269 T HA 0.607 4.960 4.350 0.005 0.000 0.281 269 T C -0.406 174.080 174.700 -0.357 0.000 0.982 269 T CA -0.097 61.796 62.100 -0.344 0.000 0.978 269 T CB 0.558 69.320 68.868 -0.176 0.000 0.930 269 T HN 0.264 nan 8.240 nan 0.000 0.447 270 F N 1.179 121.078 119.950 -0.084 0.000 2.380 270 F HA 0.311 4.843 4.527 0.008 0.000 0.321 270 F C 1.965 177.740 175.800 -0.042 0.000 1.103 270 F CA -0.800 57.166 58.000 -0.056 0.000 1.067 270 F CB 0.707 39.675 39.000 -0.053 0.000 1.265 270 F HN 0.650 nan 8.300 nan 0.000 0.517 271 E N 0.216 120.514 120.200 0.163 0.000 2.130 271 E HA -0.221 4.132 4.350 0.005 0.000 0.196 271 E C 2.049 178.693 176.600 0.073 0.000 0.998 271 E CA 1.794 58.242 56.400 0.080 0.000 0.806 271 E CB -0.208 29.526 29.700 0.057 0.000 0.738 271 E HN 0.649 nan 8.360 nan 0.000 0.459 272 S N -0.471 115.284 115.700 0.092 0.000 2.537 272 S HA -0.051 4.422 4.470 0.005 0.000 0.240 272 S C 1.760 176.393 174.600 0.054 0.000 0.981 272 S CA 0.731 58.959 58.200 0.048 0.000 0.948 272 S CB -0.212 62.993 63.200 0.009 0.000 0.759 272 S HN 0.474 nan 8.310 nan 0.000 0.531 273 G N 0.918 109.768 108.800 0.083 0.000 2.184 273 G HA2 -0.359 3.604 3.960 0.005 0.000 0.264 273 G HA3 -0.359 3.604 3.960 0.005 0.000 0.264 273 G C 0.079 175.034 174.900 0.091 0.000 0.975 273 G CA 0.502 45.644 45.100 0.070 0.000 0.642 273 G HN 0.810 nan 8.290 nan 0.000 0.536 274 K N 1.299 121.772 120.400 0.122 0.000 2.380 274 K HA 0.494 4.817 4.320 0.005 0.000 0.267 274 K C 0.742 177.497 176.600 0.258 0.000 0.990 274 K CA 0.720 57.088 56.287 0.134 0.000 0.946 274 K CB 0.267 32.773 32.500 0.010 0.000 0.937 274 K HN 0.436 nan 8.250 nan 0.000 0.491 275 T N 0.917 115.580 114.554 0.181 0.000 2.906 275 T HA 0.617 4.970 4.350 0.005 0.000 0.295 275 T C -1.220 173.561 174.700 0.133 0.000 1.061 275 T CA -1.060 61.085 62.100 0.074 0.000 1.000 275 T CB 1.395 70.259 68.868 -0.007 0.000 1.103 275 T HN 0.413 nan 8.240 nan 0.000 0.486 276 L N 1.084 122.343 121.223 0.061 0.000 2.445 276 L HA 0.632 4.975 4.340 0.005 0.000 0.262 276 L C -1.807 175.081 176.870 0.029 0.000 0.974 276 L CA -0.389 54.514 54.840 0.104 0.000 0.822 276 L CB 2.346 44.542 42.059 0.229 0.000 1.339 276 L HN 0.753 nan 8.230 nan 0.000 0.409 277 D N 3.713 124.158 120.400 0.075 0.000 2.256 277 D HA 0.629 5.272 4.640 0.005 0.000 0.240 277 D C -0.578 175.732 176.300 0.015 0.000 1.062 277 D CA 0.142 54.182 54.000 0.068 0.000 0.832 277 D CB 2.128 42.981 40.800 0.088 0.000 1.135 277 D HN 0.429 nan 8.370 nan 0.000 0.484 278 V N -0.664 119.241 119.914 -0.016 0.000 3.167 278 V HA 0.470 4.593 4.120 0.005 0.000 0.310 278 V C 0.311 176.364 176.094 -0.068 0.000 1.207 278 V CA -0.746 61.525 62.300 -0.047 0.000 1.059 278 V CB 2.396 34.181 31.823 -0.063 0.000 1.079 278 V HN 0.249 nan 8.190 nan 0.000 0.446 279 D N -0.088 120.252 120.400 -0.101 0.000 2.240 279 D HA 0.198 4.841 4.640 0.005 0.000 0.206 279 D C 0.192 176.413 176.300 -0.132 0.000 0.963 279 D CA 1.285 55.219 54.000 -0.110 0.000 0.863 279 D CB 1.313 42.037 40.800 -0.127 0.000 0.973 279 D HN 0.339 nan 8.370 nan 0.000 0.501 280 V N 1.307 121.114 119.914 -0.178 0.000 2.733 280 V HA 0.214 4.337 4.120 0.005 0.000 0.306 280 V C -0.492 175.494 176.094 -0.181 0.000 1.084 280 V CA -0.797 61.385 62.300 -0.197 0.000 0.905 280 V CB 3.033 34.669 31.823 -0.311 0.000 1.010 280 V HN -0.258 nan 8.190 nan 0.000 0.424 281 V N 5.638 125.475 119.914 -0.129 0.000 2.311 281 V HA 0.457 4.580 4.120 0.005 0.000 0.275 281 V C -0.001 176.028 176.094 -0.108 0.000 1.022 281 V CA -0.242 61.994 62.300 -0.106 0.000 0.830 281 V CB 1.345 33.118 31.823 -0.083 0.000 1.012 281 V HN 0.886 nan 8.190 nan 0.000 0.452 282 M N 6.319 125.855 119.600 -0.107 0.000 2.088 282 M HA 0.515 4.998 4.480 0.005 0.000 0.346 282 M C -0.741 175.506 176.300 -0.089 0.000 1.111 282 M CA -0.412 54.820 55.300 -0.113 0.000 1.017 282 M CB 1.042 33.581 32.600 -0.102 0.000 1.568 282 M HN 0.451 nan 8.290 nan 0.000 0.445 283 M N 4.287 123.828 119.600 -0.099 0.000 2.120 283 M HA 0.352 4.835 4.480 0.005 0.000 0.354 283 M C -0.172 176.071 176.300 -0.095 0.000 1.287 283 M CA 0.070 55.326 55.300 -0.074 0.000 1.103 283 M CB 0.865 33.424 32.600 -0.068 0.000 1.623 283 M HN 0.831 nan 8.290 nan 0.000 0.471 284 A N 4.664 127.444 122.820 -0.066 0.000 3.234 284 A HA 0.377 4.700 4.320 0.005 0.000 0.247 284 A C 0.708 178.265 177.584 -0.045 0.000 0.938 284 A CA -0.431 51.553 52.037 -0.088 0.000 1.039 284 A CB -0.415 18.522 19.000 -0.105 0.000 1.197 284 A HN 0.935 nan 8.150 nan 0.000 0.498 285 I N -3.890 116.673 120.570 -0.010 0.000 3.603 285 I HA 0.596 4.769 4.170 0.005 0.000 0.297 285 I C 0.705 176.850 176.117 0.046 0.000 1.269 285 I CA 0.443 61.766 61.300 0.039 0.000 1.361 285 I CB 0.543 38.580 38.000 0.060 0.000 1.063 285 I HN 0.363 nan 8.210 nan 0.000 0.448 286 G N 0.781 109.596 108.800 0.024 0.000 2.322 286 G HA2 0.484 4.447 3.960 0.005 0.000 0.295 286 G HA3 0.484 4.447 3.960 0.005 0.000 0.295 286 G C -1.675 173.250 174.900 0.042 0.000 1.369 286 G CA -1.083 44.047 45.100 0.050 0.000 0.821 286 G HN 0.118 nan 8.290 nan 0.000 0.536 287 R N -0.589 119.959 120.500 0.079 0.000 2.628 287 R HA 0.651 4.994 4.340 0.005 0.000 0.288 287 R C -0.459 175.916 176.300 0.126 0.000 0.980 287 R CA -0.800 55.358 56.100 0.098 0.000 0.891 287 R CB 2.257 32.626 30.300 0.116 0.000 1.188 287 R HN 0.735 nan 8.270 nan 0.000 0.450 288 I N -0.946 119.716 120.570 0.155 0.000 2.603 288 I HA 0.620 4.793 4.170 0.005 0.000 0.300 288 I C -2.599 173.624 176.117 0.177 0.000 1.017 288 I CA -3.183 58.207 61.300 0.151 0.000 1.098 288 I CB 2.116 40.200 38.000 0.140 0.000 1.279 288 I HN 0.268 nan 8.210 nan 0.000 0.437 289 P HA 0.060 nan 4.420 nan 0.000 0.265 289 P C -1.004 176.372 177.300 0.126 0.000 1.193 289 P CA -0.075 63.100 63.100 0.126 0.000 0.765 289 P CB 0.395 32.150 31.700 0.092 0.000 0.823 290 R N 2.297 122.871 120.500 0.123 0.000 2.755 290 R HA 0.212 4.555 4.340 0.005 0.000 0.268 290 R C 0.692 177.022 176.300 0.050 0.000 1.295 290 R CA 0.074 56.228 56.100 0.091 0.000 1.379 290 R CB -0.331 30.035 30.300 0.110 0.000 1.170 290 R HN 0.546 nan 8.270 nan 0.000 0.584 291 T N -1.443 113.134 114.554 0.039 0.000 2.955 291 T HA 0.055 4.408 4.350 0.005 0.000 0.251 291 T C 1.324 176.030 174.700 0.010 0.000 1.002 291 T CA -0.132 61.985 62.100 0.028 0.000 0.970 291 T CB 0.056 68.943 68.868 0.032 0.000 1.091 291 T HN 0.348 nan 8.240 nan 0.000 0.495 292 N N 2.386 121.084 118.700 -0.004 0.000 2.069 292 N HA -0.168 4.575 4.740 0.005 0.000 0.196 292 N C 0.921 176.411 175.510 -0.034 0.000 1.024 292 N CA 2.048 55.083 53.050 -0.024 0.000 0.869 292 N CB -0.256 38.203 38.487 -0.047 0.000 1.035 292 N HN 0.530 nan 8.380 nan 0.000 0.434 293 D N 0.588 120.972 120.400 -0.027 0.000 2.347 293 D HA 0.033 4.676 4.640 0.005 0.000 0.213 293 D C 1.835 178.144 176.300 0.015 0.000 0.985 293 D CA 0.124 54.112 54.000 -0.021 0.000 0.879 293 D CB 0.015 40.837 40.800 0.036 0.000 0.919 293 D HN 0.293 nan 8.370 nan 0.000 0.526 294 L N 0.478 121.712 121.223 0.017 0.000 2.552 294 L HA -0.066 4.277 4.340 0.005 0.000 0.227 294 L C 0.257 177.128 176.870 0.003 0.000 1.146 294 L CA 0.231 55.082 54.840 0.018 0.000 0.858 294 L CB -0.192 41.879 42.059 0.019 0.000 0.969 294 L HN -0.116 nan 8.230 nan 0.000 0.451 295 Q N -0.477 119.319 119.800 -0.007 0.000 2.434 295 Q HA -0.239 4.104 4.340 0.005 0.000 0.299 295 Q C 1.151 177.145 176.000 -0.011 0.000 1.286 295 Q CA 0.703 56.498 55.803 -0.013 0.000 0.872 295 Q CB -2.273 26.454 28.738 -0.017 0.000 1.193 295 Q HN 0.529 nan 8.270 nan 0.000 0.466 296 L N -1.599 119.621 121.223 -0.006 0.000 2.263 296 L HA -0.185 4.158 4.340 0.005 0.000 0.216 296 L C 2.256 179.120 176.870 -0.010 0.000 1.111 296 L CA 1.591 56.427 54.840 -0.006 0.000 0.773 296 L CB -0.660 41.398 42.059 -0.000 0.000 0.906 296 L HN 0.525 nan 8.230 nan 0.000 0.439 297 G N 0.277 109.071 108.800 -0.010 0.000 2.440 297 G HA2 -0.306 3.657 3.960 0.005 0.000 0.218 297 G HA3 -0.306 3.657 3.960 0.005 0.000 0.218 297 G C 1.340 176.232 174.900 -0.014 0.000 1.154 297 G CA 0.776 45.869 45.100 -0.011 0.000 0.767 297 G HN 0.348 nan 8.290 nan 0.000 0.552 298 N N 0.251 118.941 118.700 -0.015 0.000 2.132 298 N HA -0.150 4.593 4.740 0.005 0.000 0.191 298 N C 2.156 177.655 175.510 -0.018 0.000 1.015 298 N CA 1.946 54.986 53.050 -0.017 0.000 0.864 298 N CB -0.243 38.233 38.487 -0.018 0.000 1.006 298 N HN 0.477 nan 8.380 nan 0.000 0.430 299 V N -5.357 114.546 119.914 -0.019 0.000 3.477 299 V HA 0.546 4.669 4.120 0.005 0.000 0.297 299 V C 1.018 177.098 176.094 -0.022 0.000 1.433 299 V CA 0.262 62.548 62.300 -0.023 0.000 1.052 299 V CB 0.118 31.923 31.823 -0.029 0.000 0.895 299 V HN 0.196 nan 8.190 nan 0.000 0.438 300 G N 1.030 109.820 108.800 -0.017 0.000 2.221 300 G HA2 -0.209 3.754 3.960 0.005 0.000 0.265 300 G HA3 -0.209 3.754 3.960 0.005 0.000 0.265 300 G C 0.066 174.957 174.900 -0.014 0.000 1.041 300 G CA 0.239 45.331 45.100 -0.014 0.000 0.807 300 G HN 0.892 nan 8.290 nan 0.000 0.502 301 V N 1.300 121.205 119.914 -0.014 0.000 2.450 301 V HA 0.128 4.251 4.120 0.005 0.000 0.281 301 V C 1.238 177.331 176.094 -0.002 0.000 1.019 301 V CA 0.197 62.490 62.300 -0.012 0.000 1.062 301 V CB 0.750 32.566 31.823 -0.012 0.000 0.979 301 V HN 0.365 nan 8.190 nan 0.000 0.477 302 K N 5.543 125.944 120.400 0.000 0.000 2.326 302 K HA 0.449 4.772 4.320 0.005 0.000 0.275 302 K C -0.574 176.033 176.600 0.012 0.000 1.018 302 K CA -0.245 56.045 56.287 0.006 0.000 0.962 302 K CB 0.863 33.367 32.500 0.006 0.000 0.953 302 K HN 0.492 nan 8.250 nan 0.000 0.475 303 L N 1.750 122.981 121.223 0.013 0.000 2.342 303 L HA 0.316 4.659 4.340 0.005 0.000 0.271 303 L C 0.729 177.610 176.870 0.018 0.000 1.008 303 L CA -0.902 53.950 54.840 0.019 0.000 0.818 303 L CB 1.971 44.041 42.059 0.019 0.000 1.296 303 L HN 0.772 nan 8.230 nan 0.000 0.427 304 T N -1.816 112.751 114.554 0.021 0.000 2.816 304 T HA 0.271 4.625 4.350 0.005 0.000 0.282 304 T C -1.838 172.874 174.700 0.021 0.000 0.993 304 T CA -1.491 60.620 62.100 0.019 0.000 0.994 304 T CB 0.913 69.792 68.868 0.019 0.000 1.025 304 T HN 0.339 nan 8.240 nan 0.000 0.529 305 P HA -0.133 nan 4.420 nan 0.000 0.216 305 P C 1.313 178.629 177.300 0.026 0.000 1.167 305 P CA 1.281 64.393 63.100 0.021 0.000 0.914 305 P CB -0.030 31.681 31.700 0.019 0.000 0.793 306 K N -2.070 118.348 120.400 0.030 0.000 2.442 306 K HA -0.030 4.293 4.320 0.005 0.000 0.200 306 K C 1.364 177.990 176.600 0.044 0.000 1.045 306 K CA 1.208 57.518 56.287 0.039 0.000 0.937 306 K CB -0.745 31.780 32.500 0.042 0.000 0.757 306 K HN 0.336 nan 8.250 nan 0.000 0.474 307 G N -1.006 107.817 108.800 0.039 0.000 2.176 307 G HA2 -0.204 3.759 3.960 0.005 0.000 0.232 307 G HA3 -0.204 3.759 3.960 0.005 0.000 0.232 307 G C 0.333 175.260 174.900 0.045 0.000 0.986 307 G CA -0.291 44.834 45.100 0.042 0.000 0.643 307 G HN 0.540 nan 8.290 nan 0.000 0.522 308 G N -0.140 108.686 108.800 0.045 0.000 2.442 308 G HA2 0.541 4.505 3.960 0.005 0.000 0.249 308 G HA3 0.541 4.505 3.960 0.005 0.000 0.249 308 G C 0.479 175.403 174.900 0.039 0.000 1.263 308 G CA 0.279 45.406 45.100 0.046 0.000 0.846 308 G HN 0.961 nan 8.290 nan 0.000 0.555 309 V N 2.716 122.656 119.914 0.043 0.000 2.493 309 V HA -0.015 4.108 4.120 0.005 0.000 0.292 309 V C 0.955 177.071 176.094 0.037 0.000 1.016 309 V CA 0.290 62.613 62.300 0.039 0.000 1.097 309 V CB 0.657 32.508 31.823 0.047 0.000 0.947 309 V HN 0.830 nan 8.190 nan 0.000 0.479 310 Q N 3.763 123.581 119.800 0.029 0.000 2.352 310 Q HA 0.492 4.835 4.340 0.005 0.000 0.260 310 Q C -0.570 175.453 176.000 0.039 0.000 0.976 310 Q CA -0.204 55.615 55.803 0.028 0.000 0.881 310 Q CB 1.350 30.101 28.738 0.022 0.000 1.235 310 Q HN 0.793 nan 8.270 nan 0.000 0.419 311 V N -0.002 119.937 119.914 0.043 0.000 3.147 311 V HA 0.506 4.629 4.120 0.005 0.000 0.306 311 V C -1.071 175.062 176.094 0.064 0.000 1.209 311 V CA -1.149 61.192 62.300 0.068 0.000 1.023 311 V CB 1.871 33.747 31.823 0.087 0.000 1.059 311 V HN 0.925 nan 8.190 nan 0.000 0.435 312 D N 0.219 120.677 120.400 0.097 0.000 2.506 312 D HA 0.297 4.940 4.640 0.005 0.000 0.272 312 D C 0.735 177.086 176.300 0.086 0.000 1.214 312 D CA -0.334 53.727 54.000 0.100 0.000 1.067 312 D CB 0.534 41.425 40.800 0.153 0.000 1.117 312 D HN 0.698 nan 8.370 nan 0.000 0.578 313 E N -1.284 118.939 120.200 0.038 0.000 2.396 313 E HA -0.112 4.241 4.350 0.005 0.000 0.200 313 E C 0.532 176.960 176.600 -0.287 0.000 1.023 313 E CA 0.743 57.064 56.400 -0.131 0.000 0.857 313 E CB -0.347 29.186 29.700 -0.278 0.000 0.775 313 E HN 0.405 nan 8.360 nan 0.000 0.525 314 F N -0.372 119.622 119.950 0.074 0.000 2.639 314 F HA 0.170 4.701 4.527 0.006 0.000 0.302 314 F C 0.676 176.525 175.800 0.082 0.000 1.097 314 F CA -0.150 57.886 58.000 0.059 0.000 1.294 314 F CB 0.605 39.628 39.000 0.037 0.000 1.027 314 F HN -0.231 nan 8.300 nan 0.000 0.550 315 S N -0.230 115.593 115.700 0.205 0.000 3.361 315 S HA -0.229 4.244 4.470 0.005 0.000 0.288 315 S C 0.383 175.159 174.600 0.293 0.000 1.269 315 S CA 0.243 58.565 58.200 0.203 0.000 0.976 315 S CB -1.571 61.735 63.200 0.175 0.000 1.162 315 S HN 0.454 nan 8.310 nan 0.000 0.643 316 R N 2.211 122.889 120.500 0.297 0.000 2.340 316 R HA 0.446 4.789 4.340 0.005 0.000 0.300 316 R C 1.173 177.548 176.300 0.126 0.000 1.069 316 R CA 0.345 56.610 56.100 0.274 0.000 0.984 316 R CB 0.600 31.047 30.300 0.245 0.000 1.003 316 R HN 0.509 nan 8.270 nan 0.000 0.459 317 T N -1.298 113.280 114.554 0.040 0.000 2.793 317 T HA 0.001 4.354 4.350 0.005 0.000 0.299 317 T C 1.191 175.886 174.700 -0.008 0.000 1.038 317 T CA -0.261 61.846 62.100 0.011 0.000 0.948 317 T CB 0.449 69.305 68.868 -0.020 0.000 1.231 317 T HN 0.751 nan 8.240 nan 0.000 0.538 318 N N -0.869 117.825 118.700 -0.010 0.000 2.381 318 N HA -0.010 4.733 4.740 0.005 0.000 0.182 318 N C 0.037 175.525 175.510 -0.037 0.000 1.025 318 N CA 0.148 53.190 53.050 -0.014 0.000 0.888 318 N CB -0.212 38.270 38.487 -0.008 0.000 0.965 318 N HN 0.327 nan 8.380 nan 0.000 0.438 319 V N 1.899 121.776 119.914 -0.063 0.000 2.406 319 V HA 0.328 4.451 4.120 0.005 0.000 0.272 319 V C -2.164 173.847 176.094 -0.139 0.000 1.043 319 V CA -1.853 60.396 62.300 -0.085 0.000 0.915 319 V CB 1.098 32.871 31.823 -0.083 0.000 0.988 319 V HN 0.098 nan 8.190 nan 0.000 0.466 320 P HA 0.163 nan 4.420 nan 0.000 0.271 320 P C 0.681 177.856 177.300 -0.208 0.000 1.218 320 P CA -0.036 62.982 63.100 -0.137 0.000 0.780 320 P CB 0.227 31.882 31.700 -0.074 0.000 0.901 321 N N 0.718 119.247 118.700 -0.285 0.000 2.828 321 N HA -0.206 4.537 4.740 0.005 0.000 0.248 321 N C -1.173 173.996 175.510 -0.568 0.000 1.044 321 N CA 0.574 53.421 53.050 -0.338 0.000 0.851 321 N CB -1.755 36.578 38.487 -0.257 0.000 1.136 321 N HN 0.338 nan 8.380 nan 0.000 0.572 322 I N 1.527 121.650 120.570 -0.744 0.000 2.410 322 I HA 0.411 4.584 4.170 0.005 0.000 0.286 322 I C -0.684 175.067 176.117 -0.610 0.000 1.009 322 I CA -0.837 60.153 61.300 -0.517 0.000 1.111 322 I CB 0.837 38.708 38.000 -0.216 0.000 1.262 322 I HN 0.011 nan 8.210 nan 0.000 0.443 323 Y N 4.438 124.784 120.300 0.076 0.000 2.562 323 Y HA 0.843 5.396 4.550 0.005 0.000 0.343 323 Y C 0.117 176.060 175.900 0.072 0.000 1.025 323 Y CA -1.199 56.947 58.100 0.076 0.000 1.082 323 Y CB 1.847 40.358 38.460 0.084 0.000 1.264 323 Y HN 0.507 nan 8.280 nan 0.000 0.478 324 A N 2.254 125.214 122.820 0.233 0.000 2.427 324 A HA 0.850 5.173 4.320 0.005 0.000 0.298 324 A C -1.202 176.470 177.584 0.147 0.000 1.036 324 A CA -0.608 51.523 52.037 0.157 0.000 0.701 324 A CB 0.696 19.760 19.000 0.107 0.000 1.250 324 A HN 0.784 nan 8.150 nan 0.000 0.412 325 I N -0.599 120.049 120.570 0.130 0.000 2.934 325 I HA 0.977 5.150 4.170 0.005 0.000 0.306 325 I C 0.459 176.641 176.117 0.108 0.000 1.110 325 I CA -0.164 61.208 61.300 0.118 0.000 1.019 325 I CB 2.159 40.227 38.000 0.113 0.000 1.227 325 I HN 1.894 nan 8.210 nan 0.000 0.434 326 G N 3.156 112.022 108.800 0.110 0.000 2.545 326 G HA2 -0.208 3.755 3.960 0.005 0.000 0.216 326 G HA3 -0.208 3.755 3.960 0.005 0.000 0.216 326 G C -0.151 174.812 174.900 0.105 0.000 1.314 326 G CA 0.382 45.546 45.100 0.106 0.000 0.906 326 G HN 0.775 nan 8.290 nan 0.000 0.563 327 D N -0.244 120.223 120.400 0.112 0.000 2.218 327 D HA -0.028 4.615 4.640 0.005 0.000 0.204 327 D C 2.321 178.687 176.300 0.109 0.000 0.976 327 D CA 0.978 55.049 54.000 0.117 0.000 0.853 327 D CB -0.069 40.815 40.800 0.140 0.000 0.939 327 D HN 0.467 nan 8.370 nan 0.000 0.481 328 I N 0.908 121.540 120.570 0.104 0.000 2.423 328 I HA -0.261 3.912 4.170 0.005 0.000 0.254 328 I C 1.744 177.908 176.117 0.078 0.000 1.151 328 I CA 1.432 62.787 61.300 0.092 0.000 1.421 328 I CB 0.007 38.058 38.000 0.085 0.000 1.079 328 I HN 0.092 nan 8.210 nan 0.000 0.431 329 T N -3.371 111.228 114.554 0.075 0.000 3.100 329 T HA -0.010 4.343 4.350 0.005 0.000 0.253 329 T C 0.903 175.628 174.700 0.041 0.000 1.118 329 T CA 0.435 62.569 62.100 0.056 0.000 1.058 329 T CB -0.131 68.769 68.868 0.053 0.000 0.953 329 T HN 0.413 nan 8.240 nan 0.000 0.515 330 D N 0.579 121.013 120.400 0.058 0.000 2.716 330 D HA -0.162 4.481 4.640 0.005 0.000 0.239 330 D C 0.461 176.779 176.300 0.030 0.000 1.125 330 D CA 0.723 54.756 54.000 0.055 0.000 0.681 330 D CB -1.145 39.686 40.800 0.052 0.000 1.070 330 D HN 0.682 nan 8.370 nan 0.000 0.432 331 R N -0.665 119.848 120.500 0.022 0.000 1.972 331 R HA 0.500 4.843 4.340 0.005 0.000 0.125 331 R C 0.150 176.463 176.300 0.021 0.000 1.931 331 R CA -0.413 55.674 56.100 -0.022 0.000 1.656 331 R CB 0.195 30.418 30.300 -0.130 0.000 1.368 331 R HN 0.117 nan 8.270 nan 0.000 0.479 332 L N 3.282 124.536 121.223 0.051 0.000 2.260 332 L HA 0.360 4.703 4.340 0.005 0.000 0.289 332 L C -0.195 176.732 176.870 0.094 0.000 1.057 332 L CA -0.088 54.802 54.840 0.082 0.000 0.811 332 L CB 1.524 43.656 42.059 0.123 0.000 1.184 332 L HN 0.519 nan 8.230 nan 0.000 0.429 333 M N 6.581 126.239 119.600 0.096 0.000 3.422 333 M HA 0.322 4.805 4.480 0.005 0.000 0.248 333 M C -0.900 175.461 176.300 0.103 0.000 1.433 333 M CA 0.269 55.642 55.300 0.122 0.000 1.592 333 M CB -0.376 32.324 32.600 0.166 0.000 1.078 333 M HN 0.444 nan 8.290 nan 0.000 0.578 334 L N -0.442 120.830 121.223 0.081 0.000 2.401 334 L HA 0.407 4.750 4.340 0.005 0.000 0.266 334 L C 1.263 178.173 176.870 0.067 0.000 0.991 334 L CA -0.557 54.317 54.840 0.057 0.000 0.818 334 L CB 2.139 44.212 42.059 0.023 0.000 1.321 334 L HN 0.256 nan 8.230 nan 0.000 0.413 335 T N 1.354 115.948 114.554 0.066 0.000 2.635 335 T HA -0.099 4.254 4.350 0.005 0.000 0.267 335 T C -1.064 173.663 174.700 0.044 0.000 1.040 335 T CA 1.954 64.090 62.100 0.060 0.000 1.156 335 T CB -0.539 68.363 68.868 0.056 0.000 0.863 335 T HN 0.489 nan 8.240 nan 0.000 0.430 336 P HA 0.056 nan 4.420 nan 0.000 0.221 336 P C 1.488 178.797 177.300 0.015 0.000 1.150 336 P CA 0.401 63.513 63.100 0.021 0.000 0.800 336 P CB -0.108 31.601 31.700 0.015 0.000 0.787 337 V N 0.503 120.431 119.914 0.024 0.000 2.307 337 V HA -0.229 3.894 4.120 0.005 0.000 0.245 337 V C 2.494 178.613 176.094 0.041 0.000 1.045 337 V CA 2.258 64.571 62.300 0.021 0.000 1.024 337 V CB -1.759 30.100 31.823 0.059 0.000 0.651 337 V HN 0.095 nan 8.190 nan 0.000 0.449 338 A N -0.239 122.619 122.820 0.063 0.000 1.940 338 A HA -0.184 4.139 4.320 0.005 0.000 0.219 338 A C 2.194 179.812 177.584 0.057 0.000 1.176 338 A CA 1.935 54.015 52.037 0.072 0.000 0.631 338 A CB -0.575 18.472 19.000 0.078 0.000 0.814 338 A HN 0.526 nan 8.150 nan 0.000 0.446 339 I N -0.385 120.211 120.570 0.042 0.000 2.353 339 I HA -0.210 3.963 4.170 0.005 0.000 0.248 339 I C 2.532 178.670 176.117 0.035 0.000 1.119 339 I CA 1.180 62.502 61.300 0.037 0.000 1.417 339 I CB -0.351 37.663 38.000 0.024 0.000 1.078 339 I HN 0.474 nan 8.210 nan 0.000 0.421 340 N N 1.192 119.903 118.700 0.017 0.000 2.080 340 N HA -0.210 4.533 4.740 0.005 0.000 0.189 340 N C 1.711 177.224 175.510 0.005 0.000 1.036 340 N CA 1.568 54.618 53.050 0.001 0.000 0.846 340 N CB 0.026 38.492 38.487 -0.036 0.000 1.015 340 N HN 0.377 nan 8.380 nan 0.000 0.423 341 E N -0.299 119.906 120.200 0.009 0.000 2.097 341 E HA -0.162 4.191 4.350 0.005 0.000 0.196 341 E C 1.938 178.570 176.600 0.052 0.000 1.000 341 E CA 1.231 57.651 56.400 0.034 0.000 0.804 341 E CB -0.373 29.373 29.700 0.075 0.000 0.740 341 E HN 0.492 nan 8.360 nan 0.000 0.454 342 G N 0.873 109.711 108.800 0.062 0.000 2.422 342 G HA2 -0.220 3.743 3.960 0.005 0.000 0.218 342 G HA3 -0.220 3.743 3.960 0.005 0.000 0.218 342 G C 1.649 176.598 174.900 0.082 0.000 1.146 342 G CA 0.816 45.962 45.100 0.076 0.000 0.769 342 G HN 0.355 nan 8.290 nan 0.000 0.547 343 A N 0.945 123.812 122.820 0.078 0.000 1.930 343 A HA 0.447 4.770 4.320 0.005 0.000 0.215 343 A C 2.763 180.404 177.584 0.094 0.000 1.176 343 A CA 1.871 53.967 52.037 0.098 0.000 0.632 343 A CB -0.622 18.426 19.000 0.080 0.000 0.819 343 A HN 0.664 nan 8.150 nan 0.000 0.445 344 A N -0.276 122.581 122.820 0.063 0.000 1.898 344 A HA 0.029 4.352 4.320 0.005 0.000 0.216 344 A C 2.116 179.731 177.584 0.052 0.000 1.181 344 A CA 1.614 53.687 52.037 0.059 0.000 0.620 344 A CB -0.630 18.388 19.000 0.030 0.000 0.819 344 A HN 0.681 nan 8.150 nan 0.000 0.442 345 L N 0.191 121.429 121.223 0.025 0.000 1.970 345 L HA -0.143 4.200 4.340 0.005 0.000 0.212 345 L C 2.344 179.145 176.870 -0.115 0.000 1.071 345 L CA 2.307 57.110 54.840 -0.062 0.000 0.751 345 L CB -0.782 41.230 42.059 -0.078 0.000 0.889 345 L HN 0.144 nan 8.230 nan 0.000 0.432 346 V N 0.323 120.242 119.914 0.009 0.000 2.370 346 V HA -0.357 3.766 4.120 0.005 0.000 0.252 346 V C 2.289 178.425 176.094 0.071 0.000 1.068 346 V CA 2.111 64.490 62.300 0.132 0.000 1.061 346 V CB -0.986 31.004 31.823 0.279 0.000 0.656 346 V HN 0.524 nan 8.190 nan 0.000 0.455 347 D N -0.369 120.091 120.400 0.100 0.000 2.178 347 D HA -0.103 4.540 4.640 0.005 0.000 0.202 347 D C 2.261 178.524 176.300 -0.062 0.000 0.974 347 D CA 1.695 55.743 54.000 0.081 0.000 0.841 347 D CB -0.240 40.643 40.800 0.138 0.000 0.953 347 D HN 0.458 nan 8.370 nan 0.000 0.478 348 T N -0.376 114.123 114.554 -0.092 0.000 2.978 348 T HA 0.012 4.365 4.350 0.005 0.000 0.262 348 T C 2.134 176.643 174.700 -0.318 0.000 1.063 348 T CA 0.287 62.297 62.100 -0.151 0.000 1.140 348 T CB 0.186 69.009 68.868 -0.075 0.000 0.886 348 T HN -0.023 nan 8.240 nan 0.000 0.470 349 V N 0.107 119.716 119.914 -0.508 0.000 2.599 349 V HA 0.141 4.264 4.120 0.005 0.000 0.245 349 V C 1.360 176.816 176.094 -1.064 0.000 1.046 349 V CA 1.203 62.975 62.300 -0.881 0.000 1.065 349 V CB -0.329 30.699 31.823 -1.325 0.000 0.703 349 V HN 0.426 nan 8.190 nan 0.000 0.464 350 F N -0.187 119.478 119.950 -0.476 0.000 2.728 350 F HA 0.532 5.061 4.527 0.005 0.000 0.314 350 F C 1.309 176.532 175.800 -0.961 0.000 1.094 350 F CA -0.056 57.549 58.000 -0.657 0.000 1.217 350 F CB -0.195 38.377 39.000 -0.714 0.000 1.056 350 F HN 0.112 nan 8.300 nan 0.000 0.577 351 G N -0.265 108.188 108.800 -0.579 0.000 2.531 351 G HA2 0.174 4.137 3.960 0.005 0.000 0.313 351 G HA3 0.174 4.137 3.960 0.005 0.000 0.313 351 G C 0.483 175.306 174.900 -0.128 0.000 1.238 351 G CA -0.439 44.491 45.100 -0.284 0.000 0.994 351 G HN 0.008 nan 8.290 nan 0.000 0.493 352 N N -0.985 117.700 118.700 -0.026 0.000 2.392 352 N HA 0.008 4.752 4.740 0.005 0.000 0.177 352 N C 0.246 175.741 175.510 -0.024 0.000 1.066 352 N CA 0.419 53.453 53.050 -0.026 0.000 0.895 352 N CB 0.663 39.153 38.487 0.006 0.000 0.988 352 N HN 0.337 nan 8.380 nan 0.000 0.457 353 K N 2.296 122.695 120.400 -0.002 0.000 2.425 353 K HA 0.291 4.614 4.320 0.005 0.000 0.259 353 K C -2.556 174.056 176.600 0.020 0.000 0.978 353 K CA -1.928 54.366 56.287 0.012 0.000 0.883 353 K CB 1.645 34.168 32.500 0.039 0.000 1.110 353 K HN -0.164 nan 8.250 nan 0.000 0.436 354 P HA -0.031 nan 4.420 nan 0.000 0.267 354 P C -0.964 176.463 177.300 0.212 0.000 1.201 354 P CA 0.054 63.189 63.100 0.059 0.000 0.775 354 P CB 0.620 32.254 31.700 -0.109 0.000 0.854 355 R N 1.347 122.043 120.500 0.327 0.000 2.566 355 R HA 0.275 4.618 4.340 0.005 0.000 0.271 355 R C -0.587 175.793 176.300 0.132 0.000 1.071 355 R CA -0.729 55.501 56.100 0.217 0.000 0.915 355 R CB 2.181 32.546 30.300 0.108 0.000 1.228 355 R HN 0.560 nan 8.270 nan 0.000 0.449 356 K N 1.391 121.723 120.400 -0.112 0.000 2.324 356 K HA 0.406 4.729 4.320 0.005 0.000 0.253 356 K C -0.708 175.770 176.600 -0.203 0.000 0.932 356 K CA -0.759 55.314 56.287 -0.357 0.000 0.799 356 K CB 2.121 34.159 32.500 -0.769 0.000 1.154 356 K HN 0.258 nan 8.250 nan 0.000 0.425 357 T N 2.194 116.628 114.554 -0.200 0.000 2.928 357 T HA -0.051 4.302 4.350 0.005 0.000 0.305 357 T C -0.359 174.134 174.700 -0.346 0.000 1.035 357 T CA 0.320 62.255 62.100 -0.277 0.000 1.145 357 T CB 0.379 69.027 68.868 -0.366 0.000 0.963 357 T HN 0.583 nan 8.240 nan 0.000 0.545 358 D N 0.992 121.226 120.400 -0.277 0.000 2.280 358 D HA 0.066 4.709 4.640 0.005 0.000 0.243 358 D C 0.662 176.800 176.300 -0.270 0.000 1.129 358 D CA -0.388 53.499 54.000 -0.188 0.000 0.848 358 D CB 0.519 41.265 40.800 -0.091 0.000 1.107 358 D HN 0.563 nan 8.370 nan 0.000 0.471 359 H N 2.235 121.288 119.070 -0.028 0.000 2.529 359 H HA 0.124 4.683 4.556 0.005 0.000 0.277 359 H C 0.316 175.635 175.328 -0.016 0.000 1.004 359 H CA 0.164 56.200 56.048 -0.020 0.000 1.167 359 H CB 0.362 30.112 29.762 -0.019 0.000 1.445 359 H HN 0.419 nan 8.280 nan 0.000 0.554 360 T N -1.807 112.783 114.554 0.060 0.000 2.943 360 T HA 0.375 4.728 4.350 0.005 0.000 0.284 360 T C 0.649 175.359 174.700 0.016 0.000 1.015 360 T CA -0.866 61.259 62.100 0.041 0.000 1.042 360 T CB 2.198 71.091 68.868 0.041 0.000 1.055 360 T HN 0.269 nan 8.240 nan 0.000 0.500 361 R N -0.891 119.615 120.500 0.011 0.000 3.875 361 R HA -0.108 4.235 4.340 0.005 0.000 0.321 361 R C -0.469 175.825 176.300 -0.011 0.000 1.196 361 R CA 0.422 56.521 56.100 -0.001 0.000 0.868 361 R CB -2.502 27.802 30.300 0.006 0.000 1.333 361 R HN 0.586 nan 8.270 nan 0.000 0.522 362 V N 1.302 121.209 119.914 -0.012 0.000 2.470 362 V HA 0.386 4.509 4.120 0.005 0.000 0.276 362 V C 1.188 177.267 176.094 -0.024 0.000 1.040 362 V CA 0.191 62.480 62.300 -0.017 0.000 1.008 362 V CB 1.286 33.102 31.823 -0.012 0.000 0.990 362 V HN 0.349 nan 8.190 nan 0.000 0.477 363 A N 5.140 127.948 122.820 -0.019 0.000 2.425 363 A HA 0.699 5.022 4.320 0.005 0.000 0.249 363 A C 0.503 178.077 177.584 -0.017 0.000 1.084 363 A CA 0.216 52.241 52.037 -0.020 0.000 0.781 363 A CB 0.383 19.378 19.000 -0.007 0.000 1.019 363 A HN 1.180 nan 8.150 nan 0.000 0.490 364 S N 0.126 115.814 115.700 -0.020 0.000 2.671 364 S HA 0.894 5.367 4.470 0.005 0.000 0.277 364 S C -0.591 174.003 174.600 -0.010 0.000 1.165 364 S CA -0.157 58.031 58.200 -0.019 0.000 0.822 364 S CB 1.524 64.696 63.200 -0.047 0.000 1.150 364 S HN 2.236 nan 8.310 nan 0.000 0.479 365 A N 0.338 123.133 122.820 -0.040 0.000 2.498 365 A HA 0.819 5.142 4.320 0.005 0.000 0.298 365 A C -1.317 176.164 177.584 -0.172 0.000 1.075 365 A CA -0.820 51.125 52.037 -0.154 0.000 0.714 365 A CB 1.707 20.500 19.000 -0.345 0.000 1.299 365 A HN 1.176 nan 8.150 nan 0.000 0.407 366 V N 1.226 120.983 119.914 -0.260 0.000 2.384 366 V HA 0.332 4.455 4.120 0.005 0.000 0.287 366 V C -0.722 175.168 176.094 -0.339 0.000 1.020 366 V CA -0.076 62.107 62.300 -0.195 0.000 0.850 366 V CB 1.008 32.677 31.823 -0.258 0.000 0.987 366 V HN 0.760 nan 8.190 nan 0.000 0.436 367 F N 3.081 123.029 119.950 -0.003 0.000 2.859 367 F HA 0.165 4.696 4.527 0.007 0.000 0.315 367 F C 1.548 177.315 175.800 -0.056 0.000 1.207 367 F CA -0.221 57.761 58.000 -0.030 0.000 1.370 367 F CB -0.271 38.712 39.000 -0.027 0.000 1.314 367 F HN 0.572 nan 8.300 nan 0.000 0.555 368 S N -0.279 115.404 115.700 -0.028 0.000 2.626 368 S HA 0.522 4.995 4.470 0.005 0.000 0.257 368 S C -0.191 174.386 174.600 -0.038 0.000 1.288 368 S CA -0.627 57.547 58.200 -0.042 0.000 0.980 368 S CB 1.385 64.527 63.200 -0.097 0.000 0.975 368 S HN 0.242 nan 8.310 nan 0.000 0.577 369 I N 2.380 122.928 120.570 -0.037 0.000 2.437 369 I HA 0.353 4.526 4.170 0.005 0.000 0.279 369 I C -2.327 173.773 176.117 -0.027 0.000 1.028 369 I CA -2.041 59.240 61.300 -0.031 0.000 1.142 369 I CB 1.929 39.916 38.000 -0.023 0.000 1.266 369 I HN 0.512 nan 8.210 nan 0.000 0.461 370 P HA 0.495 nan 4.420 nan 0.000 0.281 370 P C -2.860 174.375 177.300 -0.109 0.000 1.264 370 P CA -2.083 60.977 63.100 -0.067 0.000 0.824 370 P CB 0.883 32.536 31.700 -0.078 0.000 1.092 371 P HA 0.442 nan 4.420 nan 0.000 0.280 371 P C -0.531 176.623 177.300 -0.243 0.000 1.272 371 P CA -0.399 62.573 63.100 -0.214 0.000 0.819 371 P CB 1.162 32.704 31.700 -0.264 0.000 1.122 372 I N -0.302 120.098 120.570 -0.283 0.000 2.569 372 I HA 0.593 4.766 4.170 0.005 0.000 0.296 372 I C 0.492 176.505 176.117 -0.174 0.000 1.028 372 I CA -0.632 60.543 61.300 -0.208 0.000 1.082 372 I CB 2.306 40.194 38.000 -0.186 0.000 1.264 372 I HN 0.360 nan 8.210 nan 0.000 0.429 373 G N 2.033 110.779 108.800 -0.091 0.000 2.566 373 G HA2 0.644 4.608 3.960 0.005 0.000 0.311 373 G HA3 0.644 4.608 3.960 0.005 0.000 0.311 373 G C -1.258 173.653 174.900 0.019 0.000 1.322 373 G CA -0.387 44.686 45.100 -0.046 0.000 0.969 373 G HN 0.498 nan 8.290 nan 0.000 0.490 374 T N -0.864 113.709 114.554 0.031 0.000 2.889 374 T HA 0.550 4.903 4.350 0.005 0.000 0.315 374 T C -1.600 173.066 174.700 -0.057 0.000 1.291 374 T CA -0.465 61.644 62.100 0.015 0.000 1.028 374 T CB 1.519 70.494 68.868 0.178 0.000 1.235 374 T HN 1.190 nan 8.240 nan 0.000 0.491 375 C N 3.271 122.480 119.300 -0.152 0.000 2.752 375 C HA 0.869 5.332 4.460 0.005 0.000 0.360 375 C C 0.704 175.610 174.990 -0.139 0.000 1.081 375 C CA 1.164 60.117 59.018 -0.107 0.000 1.272 375 C CB -0.031 27.666 27.740 -0.073 0.000 1.754 375 C HN 1.789 nan 8.230 nan 0.000 0.483 376 G N 4.515 113.278 108.800 -0.061 0.000 2.615 376 G HA2 -0.088 3.876 3.960 0.005 0.000 0.218 376 G HA3 -0.088 3.876 3.960 0.005 0.000 0.218 376 G C -0.930 173.996 174.900 0.043 0.000 1.339 376 G CA -0.305 44.780 45.100 -0.026 0.000 0.884 376 G HN 1.132 nan 8.290 nan 0.000 0.559 377 L N 1.146 122.410 121.223 0.067 0.000 2.380 377 L HA 0.479 4.823 4.340 0.005 0.000 0.273 377 L C 1.498 178.494 176.870 0.210 0.000 1.138 377 L CA -0.590 54.312 54.840 0.104 0.000 0.832 377 L CB 0.767 42.877 42.059 0.085 0.000 1.124 377 L HN 0.674 nan 8.230 nan 0.000 0.454 378 I N -0.542 120.065 120.570 0.062 0.000 2.720 378 I HA 0.099 4.272 4.170 0.005 0.000 0.287 378 I C 1.389 177.468 176.117 -0.063 0.000 1.090 378 I CA -0.560 60.672 61.300 -0.112 0.000 1.384 378 I CB 0.758 38.618 38.000 -0.234 0.000 1.420 378 I HN 0.806 nan 8.210 nan 0.000 0.575 379 E N 3.564 123.711 120.200 -0.090 0.000 2.085 379 E HA -0.273 4.080 4.350 0.005 0.000 0.194 379 E C 1.324 177.723 176.600 -0.336 0.000 0.994 379 E CA 1.659 57.971 56.400 -0.148 0.000 0.801 379 E CB -0.432 29.233 29.700 -0.057 0.000 0.743 379 E HN 0.853 nan 8.360 nan 0.000 0.453 380 E N 1.591 121.621 120.200 -0.284 0.000 2.110 380 E HA -0.145 4.208 4.350 0.005 0.000 0.193 380 E C 2.360 178.869 176.600 -0.152 0.000 0.988 380 E CA 1.332 57.570 56.400 -0.270 0.000 0.804 380 E CB -0.529 29.092 29.700 -0.131 0.000 0.745 380 E HN 0.290 nan 8.360 nan 0.000 0.458 381 V N 2.008 121.870 119.914 -0.087 0.000 2.379 381 V HA -0.145 3.978 4.120 0.005 0.000 0.245 381 V C 2.707 178.813 176.094 0.021 0.000 1.044 381 V CA 1.561 63.845 62.300 -0.026 0.000 1.036 381 V CB -0.767 31.050 31.823 -0.009 0.000 0.664 381 V HN 0.400 nan 8.190 nan 0.000 0.453 382 A N 0.449 123.286 122.820 0.029 0.000 1.865 382 A HA -0.197 4.126 4.320 0.005 0.000 0.217 382 A C 2.376 180.061 177.584 0.168 0.000 1.191 382 A CA 2.282 54.404 52.037 0.141 0.000 0.623 382 A CB -0.908 18.121 19.000 0.049 0.000 0.826 382 A HN 0.597 nan 8.150 nan 0.000 0.444 383 A N -1.003 121.799 122.820 -0.031 0.000 2.125 383 A HA -0.085 4.238 4.320 0.005 0.000 0.219 383 A C 2.014 179.627 177.584 0.048 0.000 1.156 383 A CA 1.790 53.818 52.037 -0.016 0.000 0.671 383 A CB -0.320 18.492 19.000 -0.312 0.000 0.794 383 A HN 0.573 nan 8.150 nan 0.000 0.459 384 K N -0.782 119.631 120.400 0.022 0.000 2.211 384 K HA 0.016 4.340 4.320 0.005 0.000 0.201 384 K C 1.254 177.851 176.600 -0.004 0.000 1.052 384 K CA 1.191 57.485 56.287 0.012 0.000 0.973 384 K CB 0.124 32.620 32.500 -0.006 0.000 0.766 384 K HN 0.500 nan 8.250 nan 0.000 0.466 385 E N -0.941 119.254 120.200 -0.007 0.000 2.481 385 E HA 0.142 4.495 4.350 0.005 0.000 0.198 385 E C -0.829 175.506 176.600 -0.441 0.000 1.027 385 E CA 0.011 56.295 56.400 -0.193 0.000 0.900 385 E CB 0.487 30.043 29.700 -0.240 0.000 0.993 385 E HN 0.003 nan 8.360 nan 0.000 0.482 386 F N -0.306 119.664 119.950 0.034 0.000 2.561 386 F HA 0.217 4.747 4.527 0.005 0.000 0.313 386 F C 1.167 177.009 175.800 0.070 0.000 1.126 386 F CA -0.986 57.046 58.000 0.053 0.000 0.918 386 F CB 1.931 40.970 39.000 0.065 0.000 1.199 386 F HN -0.213 nan 8.300 nan 0.000 0.444 387 E N 1.998 122.336 120.200 0.230 0.000 2.058 387 E HA -0.114 4.239 4.350 0.005 0.000 0.194 387 E C -0.147 176.578 176.600 0.209 0.000 0.997 387 E CA 1.525 58.030 56.400 0.175 0.000 0.801 387 E CB 0.275 30.056 29.700 0.135 0.000 0.746 387 E HN 0.422 nan 8.360 nan 0.000 0.450 388 K N 0.447 120.997 120.400 0.250 0.000 2.450 388 K HA 0.365 4.688 4.320 0.005 0.000 0.257 388 K C -1.664 175.108 176.600 0.286 0.000 0.953 388 K CA -0.569 55.873 56.287 0.259 0.000 0.844 388 K CB 2.503 35.153 32.500 0.250 0.000 1.103 388 K HN -0.108 nan 8.250 nan 0.000 0.429 389 V N 2.209 122.301 119.914 0.298 0.000 2.495 389 V HA 0.591 4.714 4.120 0.005 0.000 0.298 389 V C -0.425 175.789 176.094 0.200 0.000 1.031 389 V CA -0.840 61.600 62.300 0.234 0.000 0.871 389 V CB 1.636 33.600 31.823 0.235 0.000 0.988 389 V HN 0.870 nan 8.190 nan 0.000 0.432 390 A N 4.398 127.251 122.820 0.055 0.000 2.337 390 A HA 0.894 5.217 4.320 0.005 0.000 0.329 390 A C -0.892 176.479 177.584 -0.355 0.000 1.146 390 A CA -0.577 51.257 52.037 -0.338 0.000 0.800 390 A CB 1.686 20.416 19.000 -0.449 0.000 1.220 390 A HN 0.680 nan 8.150 nan 0.000 0.472 391 V N 2.612 122.110 119.914 -0.692 0.000 2.407 391 V HA 0.313 4.436 4.120 0.005 0.000 0.291 391 V C -1.324 174.335 176.094 -0.725 0.000 1.018 391 V CA -0.325 61.617 62.300 -0.598 0.000 0.842 391 V CB 0.636 31.907 31.823 -0.919 0.000 0.996 391 V HN 0.763 nan 8.190 nan 0.000 0.426 392 Y N 5.078 125.192 120.300 -0.309 0.000 2.326 392 Y HA 0.701 5.255 4.550 0.005 0.000 0.337 392 Y C 0.227 176.048 175.900 -0.131 0.000 1.023 392 Y CA -0.499 57.474 58.100 -0.212 0.000 1.143 392 Y CB 1.572 39.947 38.460 -0.142 0.000 1.183 392 Y HN 0.612 nan 8.280 nan 0.000 0.485 393 M N 3.073 122.696 119.600 0.038 0.000 2.393 393 M HA 0.590 5.073 4.480 0.005 0.000 0.299 393 M C -1.489 174.892 176.300 0.135 0.000 1.103 393 M CA -0.352 54.996 55.300 0.079 0.000 0.910 393 M CB 1.887 34.524 32.600 0.060 0.000 1.659 393 M HN 0.560 nan 8.290 nan 0.000 0.445 394 S N 2.132 117.951 115.700 0.197 0.000 2.557 394 S HA 0.707 5.180 4.470 0.005 0.000 0.291 394 S C -1.540 173.248 174.600 0.313 0.000 1.116 394 S CA -0.453 57.920 58.200 0.289 0.000 0.992 394 S CB 1.765 65.190 63.200 0.375 0.000 1.028 394 S HN 0.717 nan 8.310 nan 0.000 0.484 395 S N 4.421 120.297 115.700 0.293 0.000 2.620 395 S HA 0.650 5.123 4.470 0.005 0.000 0.244 395 S C -1.385 173.304 174.600 0.148 0.000 1.192 395 S CA -0.674 57.601 58.200 0.124 0.000 1.148 395 S CB -0.278 62.961 63.200 0.066 0.000 1.106 395 S HN 0.622 nan 8.310 nan 0.000 0.474 396 F N 0.676 120.711 119.950 0.141 0.000 2.556 396 F HA 0.614 5.144 4.527 0.004 0.000 0.314 396 F C 0.073 175.950 175.800 0.129 0.000 1.106 396 F CA -1.024 57.045 58.000 0.114 0.000 0.911 396 F CB 0.642 39.704 39.000 0.103 0.000 1.190 396 F HN 0.134 nan 8.300 nan 0.000 0.448 397 T N 5.008 119.610 114.554 0.081 0.000 2.754 397 T HA 0.211 4.564 4.350 0.005 0.000 0.282 397 T C -2.321 172.518 174.700 0.232 0.000 0.923 397 T CA -0.599 61.545 62.100 0.074 0.000 1.164 397 T CB -0.195 68.713 68.868 0.068 0.000 0.873 397 T HN 0.360 nan 8.240 nan 0.000 0.537 398 P HA -0.012 nan 4.420 nan 0.000 0.266 398 P C 0.999 178.427 177.300 0.215 0.000 1.186 398 P CA -0.451 62.867 63.100 0.363 0.000 0.767 398 P CB 0.490 32.366 31.700 0.292 0.000 0.820 399 L N 4.079 125.399 121.223 0.161 0.000 2.012 399 L HA -0.188 4.155 4.340 0.005 0.000 0.210 399 L C 2.268 179.190 176.870 0.085 0.000 1.073 399 L CA 2.084 56.987 54.840 0.104 0.000 0.748 399 L CB -1.489 40.615 42.059 0.075 0.000 0.891 399 L HN 0.510 nan 8.230 nan 0.000 0.431 400 M N -2.058 117.582 119.600 0.066 0.000 2.192 400 M HA -0.259 4.224 4.480 0.005 0.000 0.259 400 M C 1.736 178.053 176.300 0.028 0.000 1.071 400 M CA 2.075 57.435 55.300 0.100 0.000 1.082 400 M CB -0.907 31.687 32.600 -0.009 0.000 1.373 400 M HN 0.243 nan 8.290 nan 0.000 0.408 401 H N 0.390 119.534 119.070 0.123 0.000 2.535 401 H HA 0.155 4.714 4.556 0.006 0.000 0.273 401 H C 1.413 176.749 175.328 0.013 0.000 0.983 401 H CA 0.766 56.843 56.048 0.050 0.000 1.238 401 H CB -0.269 29.478 29.762 -0.025 0.000 1.412 401 H HN 0.554 nan 8.280 nan 0.000 0.562 402 N N 0.718 119.490 118.700 0.121 0.000 2.135 402 N HA -0.079 4.664 4.740 0.005 0.000 0.186 402 N C 2.003 177.520 175.510 0.011 0.000 1.027 402 N CA 0.551 53.638 53.050 0.061 0.000 0.849 402 N CB -0.152 38.367 38.487 0.053 0.000 1.002 402 N HN 0.218 nan 8.380 nan 0.000 0.425 403 I N 1.292 121.838 120.570 -0.041 0.000 2.179 403 I HA -0.249 3.924 4.170 0.005 0.000 0.242 403 I C 2.334 178.348 176.117 -0.172 0.000 1.088 403 I CA 1.108 62.290 61.300 -0.196 0.000 1.357 403 I CB -0.551 37.191 38.000 -0.431 0.000 1.051 403 I HN 0.150 nan 8.210 nan 0.000 0.409 404 S N 0.286 116.002 115.700 0.028 0.000 2.440 404 S HA -0.039 4.434 4.470 0.005 0.000 0.238 404 S C 1.925 176.606 174.600 0.136 0.000 1.010 404 S CA 0.901 59.224 58.200 0.205 0.000 0.972 404 S CB -0.660 62.804 63.200 0.440 0.000 0.774 404 S HN 0.700 nan 8.310 nan 0.000 0.501 405 G N 0.062 108.913 108.800 0.086 0.000 2.175 405 G HA2 -0.232 3.731 3.960 0.005 0.000 0.244 405 G HA3 -0.232 3.731 3.960 0.005 0.000 0.244 405 G C 0.339 175.282 174.900 0.071 0.000 0.982 405 G CA 0.156 45.300 45.100 0.074 0.000 0.641 405 G HN 0.717 nan 8.290 nan 0.000 0.527 406 S N 0.705 116.412 115.700 0.012 0.000 3.548 406 S HA 0.337 4.810 4.470 0.005 0.000 0.195 406 S C 1.403 175.722 174.600 -0.470 0.000 1.432 406 S CA 0.013 58.019 58.200 -0.324 0.000 1.087 406 S CB 0.757 63.602 63.200 -0.593 0.000 1.337 406 S HN 0.504 nan 8.310 nan 0.000 0.505 407 K N 0.673 120.989 120.400 -0.140 0.000 2.211 407 K HA -0.118 4.205 4.320 0.005 0.000 0.203 407 K C 1.431 177.984 176.600 -0.078 0.000 1.050 407 K CA 1.140 57.396 56.287 -0.052 0.000 0.945 407 K CB -0.212 32.316 32.500 0.046 0.000 0.732 407 K HN 0.778 nan 8.250 nan 0.000 0.451 408 Y N 0.027 120.307 120.300 -0.034 0.000 2.639 408 Y HA 0.041 4.590 4.550 -0.003 0.000 0.297 408 Y C 0.148 175.997 175.900 -0.084 0.000 1.151 408 Y CA 0.169 58.239 58.100 -0.051 0.000 1.335 408 Y CB -0.348 38.080 38.460 -0.054 0.000 0.994 408 Y HN -0.259 nan 8.280 nan 0.000 0.548 409 K N 2.677 122.745 120.400 -0.553 0.000 2.502 409 K HA 0.077 4.400 4.320 0.005 0.000 0.244 409 K C -0.293 176.187 176.600 -0.201 0.000 1.249 409 K CA -0.175 55.839 56.287 -0.455 0.000 1.193 409 K CB 0.093 32.079 32.500 -0.856 0.000 1.674 409 K HN 0.110 nan 8.250 nan 0.000 0.302 410 K N 1.305 121.626 120.400 -0.131 0.000 2.412 410 K HA 0.054 4.377 4.320 0.005 0.000 0.281 410 K C -0.087 176.387 176.600 -0.211 0.000 1.027 410 K CA -0.108 56.089 56.287 -0.151 0.000 0.989 410 K CB 0.244 32.677 32.500 -0.112 0.000 0.935 410 K HN 0.228 nan 8.250 nan 0.000 0.475 411 F N 3.000 122.630 119.950 -0.532 0.000 2.420 411 F HA 0.146 4.675 4.527 0.003 0.000 0.352 411 F C -0.179 175.323 175.800 -0.497 0.000 1.108 411 F CA -0.527 57.149 58.000 -0.540 0.000 1.162 411 F CB 0.765 39.347 39.000 -0.697 0.000 1.118 411 F HN 0.089 nan 8.300 nan 0.000 0.510 412 V N 5.883 125.459 119.914 -0.563 0.000 2.417 412 V HA 0.726 4.849 4.120 0.005 0.000 0.291 412 V C -0.315 175.681 176.094 -0.164 0.000 1.024 412 V CA -0.697 61.462 62.300 -0.235 0.000 0.861 412 V CB 1.209 32.926 31.823 -0.177 0.000 0.985 412 V HN 0.919 nan 8.190 nan 0.000 0.436 413 A N 5.417 128.326 122.820 0.148 0.000 2.332 413 A HA 0.793 5.116 4.320 0.005 0.000 0.300 413 A C -0.521 177.151 177.584 0.148 0.000 1.153 413 A CA -0.727 51.445 52.037 0.224 0.000 0.764 413 A CB 0.916 20.179 19.000 0.438 0.000 1.174 413 A HN 0.772 nan 8.150 nan 0.000 0.467 414 K N 2.267 122.728 120.400 0.101 0.000 2.345 414 K HA 0.665 4.988 4.320 0.005 0.000 0.255 414 K C -1.299 175.325 176.600 0.040 0.000 0.934 414 K CA -0.300 56.044 56.287 0.094 0.000 0.801 414 K CB 2.321 34.900 32.500 0.131 0.000 1.137 414 K HN 0.673 nan 8.250 nan 0.000 0.424 415 I N 2.705 123.285 120.570 0.017 0.000 2.404 415 I HA 0.328 4.501 4.170 0.005 0.000 0.293 415 I C -0.579 175.564 176.117 0.042 0.000 0.992 415 I CA -1.248 60.007 61.300 -0.075 0.000 1.149 415 I CB 1.931 39.780 38.000 -0.251 0.000 1.315 415 I HN 0.167 nan 8.210 nan 0.000 0.446 416 V N 4.491 124.404 119.914 -0.001 0.000 2.417 416 V HA 0.552 4.675 4.120 0.005 0.000 0.291 416 V C 0.134 176.220 176.094 -0.014 0.000 1.024 416 V CA -0.386 61.930 62.300 0.028 0.000 0.861 416 V CB 1.827 33.686 31.823 0.061 0.000 0.985 416 V HN 0.902 nan 8.190 nan 0.000 0.436 417 T N 0.484 115.052 114.554 0.023 0.000 2.916 417 T HA 0.449 4.802 4.350 0.005 0.000 0.292 417 T C -0.423 174.231 174.700 -0.076 0.000 1.055 417 T CA -0.862 61.233 62.100 -0.008 0.000 1.009 417 T CB 1.755 70.705 68.868 0.137 0.000 1.118 417 T HN 0.445 nan 8.240 nan 0.000 0.497 418 N N 0.500 119.070 118.700 -0.217 0.000 2.402 418 N HA 0.084 4.827 4.740 0.005 0.000 0.259 418 N C 0.678 176.207 175.510 0.032 0.000 1.167 418 N CA -0.060 52.846 53.050 -0.240 0.000 0.949 418 N CB 0.240 38.453 38.487 -0.457 0.000 1.212 418 N HN 0.851 nan 8.380 nan 0.000 0.493 419 H N 2.095 121.194 119.070 0.048 0.000 2.518 419 H HA 0.012 4.572 4.556 0.007 0.000 0.289 419 H C 1.233 176.617 175.328 0.093 0.000 1.051 419 H CA 1.591 57.708 56.048 0.115 0.000 1.280 419 H CB 0.499 30.383 29.762 0.203 0.000 1.380 419 H HN 0.507 nan 8.280 nan 0.000 0.566 420 S N -0.205 115.521 115.700 0.043 0.000 2.355 420 S HA -0.123 4.350 4.470 0.005 0.000 0.222 420 S C 1.408 175.985 174.600 -0.038 0.000 1.031 420 S CA 1.399 59.599 58.200 0.001 0.000 0.993 420 S CB -0.028 63.222 63.200 0.083 0.000 0.859 420 S HN 0.823 nan 8.310 nan 0.000 0.453 421 D N -1.092 119.302 120.400 -0.010 0.000 2.433 421 D HA 0.286 4.929 4.640 0.005 0.000 0.211 421 D C 1.167 177.456 176.300 -0.017 0.000 1.114 421 D CA 0.732 54.725 54.000 -0.012 0.000 0.837 421 D CB -0.277 40.535 40.800 0.019 0.000 0.984 421 D HN 0.394 nan 8.370 nan 0.000 0.505 422 G N 0.039 108.829 108.800 -0.017 0.000 2.176 422 G HA2 -0.286 3.677 3.960 0.005 0.000 0.253 422 G HA3 -0.286 3.677 3.960 0.005 0.000 0.253 422 G C 0.439 175.346 174.900 0.011 0.000 0.979 422 G CA 0.330 45.441 45.100 0.019 0.000 0.641 422 G HN 0.429 nan 8.290 nan 0.000 0.530 423 T N 1.646 116.190 114.554 -0.017 0.000 2.822 423 T HA 0.338 4.691 4.350 0.005 0.000 0.288 423 T C 0.953 175.617 174.700 -0.060 0.000 0.991 423 T CA 0.227 62.309 62.100 -0.029 0.000 1.176 423 T CB 1.646 70.483 68.868 -0.051 0.000 0.951 423 T HN 0.544 nan 8.240 nan 0.000 0.526 424 V N 6.314 126.214 119.914 -0.024 0.000 2.450 424 V HA 0.024 4.147 4.120 0.005 0.000 0.281 424 V C 1.378 177.423 176.094 -0.082 0.000 1.019 424 V CA 0.368 62.627 62.300 -0.069 0.000 1.062 424 V CB 0.065 31.859 31.823 -0.049 0.000 0.979 424 V HN 0.824 nan 8.190 nan 0.000 0.477 425 L N 4.235 125.389 121.223 -0.115 0.000 2.408 425 L HA 0.471 4.814 4.340 0.005 0.000 0.215 425 L C 1.058 177.893 176.870 -0.058 0.000 1.081 425 L CA 0.772 55.552 54.840 -0.101 0.000 0.840 425 L CB 0.104 42.069 42.059 -0.157 0.000 1.002 425 L HN 0.800 nan 8.230 nan 0.000 0.468 426 G N -0.808 107.934 108.800 -0.097 0.000 2.579 426 G HA2 0.514 4.477 3.960 0.005 0.000 0.292 426 G HA3 0.514 4.477 3.960 0.005 0.000 0.292 426 G C -2.026 172.640 174.900 -0.391 0.000 1.484 426 G CA -0.365 44.621 45.100 -0.191 0.000 0.813 426 G HN -0.305 nan 8.290 nan 0.000 0.515 427 V N 1.758 121.269 119.914 -0.671 0.000 2.686 427 V HA 0.631 4.754 4.120 0.005 0.000 0.306 427 V C -1.200 174.435 176.094 -0.764 0.000 1.065 427 V CA -0.897 61.070 62.300 -0.555 0.000 0.894 427 V CB 2.013 33.644 31.823 -0.321 0.000 1.004 427 V HN 0.834 nan 8.190 nan 0.000 0.424 428 H N 5.387 124.438 119.070 -0.031 0.000 2.782 428 H HA 0.686 5.245 4.556 0.005 0.000 0.347 428 H C -1.220 174.085 175.328 -0.040 0.000 1.038 428 H CA -0.477 55.561 56.048 -0.016 0.000 1.255 428 H CB 2.297 32.059 29.762 0.000 0.000 1.623 428 H HN 0.417 nan 8.280 nan 0.000 0.525 429 L N 3.318 124.548 121.223 0.011 0.000 2.401 429 L HA 0.459 4.802 4.340 0.005 0.000 0.266 429 L C -0.985 175.705 176.870 -0.300 0.000 0.991 429 L CA -1.034 53.710 54.840 -0.161 0.000 0.818 429 L CB 2.900 44.913 42.059 -0.077 0.000 1.321 429 L HN 0.261 nan 8.230 nan 0.000 0.413 430 L N 1.828 122.697 121.223 -0.591 0.000 2.410 430 L HA 1.011 5.354 4.340 0.005 0.000 0.270 430 L C -0.337 176.019 176.870 -0.856 0.000 0.983 430 L CA 0.304 54.827 54.840 -0.528 0.000 0.822 430 L CB 1.977 43.829 42.059 -0.345 0.000 1.285 430 L HN 0.735 nan 8.230 nan 0.000 0.409 431 G N 2.550 111.070 108.800 -0.466 0.000 2.317 431 G HA2 0.071 4.034 3.960 0.005 0.000 0.445 431 G HA3 0.071 4.034 3.960 0.005 0.000 0.445 431 G C -1.770 173.193 174.900 0.105 0.000 1.486 431 G CA -0.915 44.074 45.100 -0.185 0.000 0.991 431 G HN 0.660 nan 8.290 nan 0.000 0.660 432 D N 0.155 120.683 120.400 0.212 0.000 2.583 432 D HA 0.382 5.025 4.640 0.005 0.000 0.232 432 D C 1.571 178.010 176.300 0.233 0.000 1.128 432 D CA 2.333 56.441 54.000 0.181 0.000 0.859 432 D CB 0.857 41.769 40.800 0.186 0.000 1.169 432 D HN 1.950 nan 8.370 nan 0.000 0.481 433 G N 1.663 110.553 108.800 0.150 0.000 2.199 433 G HA2 -0.371 3.592 3.960 0.005 0.000 0.254 433 G HA3 -0.371 3.592 3.960 0.005 0.000 0.254 433 G C 1.252 176.240 174.900 0.146 0.000 0.982 433 G CA 0.898 46.082 45.100 0.140 0.000 0.632 433 G HN 0.731 nan 8.290 nan 0.000 0.529 434 A N 1.492 124.398 122.820 0.144 0.000 1.884 434 A HA 0.067 4.390 4.320 0.005 0.000 0.219 434 A C 0.637 178.216 177.584 -0.009 0.000 1.197 434 A CA 2.773 54.851 52.037 0.068 0.000 0.637 434 A CB -1.306 17.636 19.000 -0.096 0.000 0.827 434 A HN 0.495 nan 8.150 nan 0.000 0.450 435 P HA -0.135 nan 4.420 nan 0.000 0.216 435 P C 1.220 178.531 177.300 0.018 0.000 1.150 435 P CA 1.240 64.273 63.100 -0.112 0.000 0.837 435 P CB -0.026 31.497 31.700 -0.296 0.000 0.786 436 E N -0.475 119.759 120.200 0.057 0.000 2.072 436 E HA -0.091 4.262 4.350 0.005 0.000 0.191 436 E C 2.141 178.778 176.600 0.063 0.000 0.985 436 E CA 0.917 57.359 56.400 0.070 0.000 0.801 436 E CB -0.759 28.986 29.700 0.074 0.000 0.750 436 E HN 0.329 nan 8.360 nan 0.000 0.452 437 I N 0.699 121.317 120.570 0.079 0.000 2.179 437 I HA -0.258 3.915 4.170 0.005 0.000 0.242 437 I C 2.435 178.600 176.117 0.081 0.000 1.088 437 I CA 0.699 62.055 61.300 0.093 0.000 1.357 437 I CB -0.193 37.898 38.000 0.152 0.000 1.051 437 I HN 0.034 nan 8.210 nan 0.000 0.409 438 I N 0.779 121.386 120.570 0.063 0.000 2.614 438 I HA -0.275 3.898 4.170 0.005 0.000 0.258 438 I C 2.412 178.553 176.117 0.039 0.000 1.189 438 I CA 1.342 62.668 61.300 0.043 0.000 1.462 438 I CB -0.384 37.623 38.000 0.011 0.000 1.092 438 I HN 0.230 nan 8.210 nan 0.000 0.442 439 Q N 1.079 120.903 119.800 0.039 0.000 2.030 439 Q HA -0.178 4.165 4.340 0.005 0.000 0.204 439 Q C 2.176 178.193 176.000 0.028 0.000 0.986 439 Q CA 2.592 58.413 55.803 0.030 0.000 0.843 439 Q CB -0.537 28.219 28.738 0.031 0.000 0.904 439 Q HN 0.514 nan 8.270 nan 0.000 0.420 440 A N -0.622 122.217 122.820 0.032 0.000 2.066 440 A HA -0.010 4.313 4.320 0.005 0.000 0.218 440 A C 2.230 179.839 177.584 0.042 0.000 1.157 440 A CA 1.051 53.101 52.037 0.022 0.000 0.670 440 A CB -0.517 18.488 19.000 0.008 0.000 0.804 440 A HN 0.278 nan 8.150 nan 0.000 0.453 441 V N 0.149 120.113 119.914 0.084 0.000 2.324 441 V HA -0.263 3.860 4.120 0.005 0.000 0.250 441 V C 2.838 178.988 176.094 0.094 0.000 1.060 441 V CA 2.077 64.466 62.300 0.148 0.000 1.042 441 V CB -1.442 30.461 31.823 0.133 0.000 0.650 441 V HN 0.600 nan 8.190 nan 0.000 0.450 442 G N -0.291 108.535 108.800 0.044 0.000 2.469 442 G HA2 -0.234 3.729 3.960 0.005 0.000 0.220 442 G HA3 -0.234 3.729 3.960 0.005 0.000 0.220 442 G C 1.628 176.540 174.900 0.020 0.000 1.136 442 G CA 1.368 46.482 45.100 0.022 0.000 0.759 442 G HN 0.423 nan 8.290 nan 0.000 0.562 443 V N 0.555 120.479 119.914 0.016 0.000 2.307 443 V HA -0.210 3.913 4.120 0.005 0.000 0.245 443 V C 3.048 179.142 176.094 0.001 0.000 1.045 443 V CA 1.716 64.017 62.300 0.001 0.000 1.024 443 V CB -0.845 30.972 31.823 -0.010 0.000 0.651 443 V HN 0.509 nan 8.190 nan 0.000 0.449 444 C N -0.219 119.084 119.300 0.006 0.000 2.403 444 C HA -0.168 4.295 4.460 0.005 0.000 0.277 444 C C 2.535 177.556 174.990 0.052 0.000 1.248 444 C CA 0.764 59.782 59.018 -0.000 0.000 1.762 444 C CB -1.214 26.530 27.740 0.007 0.000 2.014 444 C HN 0.478 nan 8.230 nan 0.000 0.486 445 L N 0.410 121.674 121.223 0.068 0.000 2.418 445 L HA 0.059 4.402 4.340 0.005 0.000 0.218 445 L C 2.486 179.375 176.870 0.032 0.000 1.125 445 L CA 1.311 56.185 54.840 0.057 0.000 0.835 445 L CB -0.761 41.322 42.059 0.040 0.000 0.953 445 L HN 0.312 nan 8.230 nan 0.000 0.454 446 R N -0.752 119.760 120.500 0.020 0.000 2.275 446 R HA 0.052 4.395 4.340 0.005 0.000 0.199 446 R C 1.152 177.457 176.300 0.008 0.000 0.989 446 R CA 0.785 56.892 56.100 0.011 0.000 1.016 446 R CB 0.081 30.383 30.300 0.003 0.000 0.918 446 R HN 0.304 nan 8.270 nan 0.000 0.473 447 L N 0.724 121.951 121.223 0.007 0.000 2.910 447 L HA 0.237 4.580 4.340 0.005 0.000 0.252 447 L C -0.267 176.607 176.870 0.007 0.000 1.195 447 L CA -0.264 54.575 54.840 -0.002 0.000 1.003 447 L CB 0.232 42.277 42.059 -0.022 0.000 1.328 447 L HN 0.259 nan 8.230 nan 0.000 0.540 448 N N 1.176 119.890 118.700 0.022 0.000 2.710 448 N HA -0.185 4.558 4.740 0.005 0.000 0.249 448 N C 0.521 176.053 175.510 0.037 0.000 1.059 448 N CA 0.709 53.778 53.050 0.031 0.000 0.720 448 N CB -0.622 37.882 38.487 0.028 0.000 0.983 448 N HN 0.415 nan 8.380 nan 0.000 0.544 449 A N 0.513 123.363 122.820 0.051 0.000 2.587 449 A HA 0.077 4.400 4.320 0.005 0.000 0.235 449 A C 0.741 178.401 177.584 0.127 0.000 1.044 449 A CA 0.718 52.804 52.037 0.082 0.000 0.754 449 A CB 0.416 19.510 19.000 0.157 0.000 0.968 449 A HN 0.320 nan 8.150 nan 0.000 0.509 450 K N 1.447 121.917 120.400 0.117 0.000 2.238 450 K HA 0.415 4.738 4.320 0.005 0.000 0.239 450 K C 0.906 177.606 176.600 0.166 0.000 0.987 450 K CA -0.900 55.446 56.287 0.100 0.000 0.857 450 K CB 1.372 33.904 32.500 0.053 0.000 1.154 450 K HN 0.501 nan 8.250 nan 0.000 0.439 451 I N 1.777 122.383 120.570 0.060 0.000 2.264 451 I HA -0.313 3.860 4.170 0.005 0.000 0.248 451 I C 2.044 178.205 176.117 0.074 0.000 1.111 451 I CA 1.971 63.256 61.300 -0.025 0.000 1.382 451 I CB -0.290 37.539 38.000 -0.285 0.000 1.060 451 I HN 0.772 nan 8.210 nan 0.000 0.418 452 S N -0.398 115.348 115.700 0.077 0.000 2.419 452 S HA -0.186 4.287 4.470 0.005 0.000 0.233 452 S C 1.761 176.432 174.600 0.120 0.000 1.016 452 S CA 1.239 59.511 58.200 0.119 0.000 0.974 452 S CB -0.759 62.492 63.200 0.085 0.000 0.786 452 S HN 0.505 nan 8.310 nan 0.000 0.492 453 D N 1.137 121.588 120.400 0.085 0.000 2.117 453 D HA -0.012 4.631 4.640 0.005 0.000 0.197 453 D C 1.525 177.778 176.300 -0.078 0.000 0.987 453 D CA 1.032 55.023 54.000 -0.015 0.000 0.829 453 D CB -0.473 40.284 40.800 -0.072 0.000 0.961 453 D HN 0.483 nan 8.370 nan 0.000 0.460 454 F N -0.050 119.884 119.950 -0.027 0.000 2.084 454 F HA -0.158 4.373 4.527 0.007 0.000 0.296 454 F C 2.462 178.254 175.800 -0.013 0.000 1.111 454 F CA 0.901 58.882 58.000 -0.032 0.000 1.224 454 F CB -0.688 38.280 39.000 -0.052 0.000 0.991 454 F HN -0.037 nan 8.300 nan 0.000 0.471 455 Y N 1.060 121.417 120.300 0.095 0.000 2.224 455 Y HA -0.191 4.362 4.550 0.004 0.000 0.289 455 Y C 1.946 177.848 175.900 0.004 0.000 1.146 455 Y CA 1.444 59.559 58.100 0.025 0.000 1.182 455 Y CB -0.366 38.089 38.460 -0.009 0.000 0.983 455 Y HN -0.033 nan 8.280 nan 0.000 0.524 456 N N -0.298 118.378 118.700 -0.040 0.000 2.467 456 N HA -0.020 4.723 4.740 0.005 0.000 0.184 456 N C 0.004 175.422 175.510 -0.152 0.000 1.106 456 N CA 0.652 53.625 53.050 -0.129 0.000 0.892 456 N CB -0.162 38.319 38.487 -0.010 0.000 0.969 456 N HN 0.159 nan 8.380 nan 0.000 0.454 457 T N 1.618 116.087 114.554 -0.141 0.000 2.884 457 T HA 0.271 4.624 4.350 0.005 0.000 0.298 457 T C 0.898 175.510 174.700 -0.147 0.000 0.998 457 T CA -0.248 61.771 62.100 -0.135 0.000 1.124 457 T CB 1.141 69.925 68.868 -0.141 0.000 0.931 457 T HN -0.025 nan 8.240 nan 0.000 0.531 458 I N 2.798 123.295 120.570 -0.122 0.000 2.471 458 I HA 0.240 4.413 4.170 0.005 0.000 0.286 458 I C 1.475 177.539 176.117 -0.089 0.000 1.079 458 I CA -0.296 60.934 61.300 -0.117 0.000 1.398 458 I CB 0.493 38.436 38.000 -0.095 0.000 1.403 458 I HN 0.666 nan 8.210 nan 0.000 0.530 459 G N 5.520 114.265 108.800 -0.092 0.000 2.664 459 G HA2 0.332 4.295 3.960 0.005 0.000 0.242 459 G HA3 0.332 4.295 3.960 0.005 0.000 0.242 459 G C -0.392 174.494 174.900 -0.023 0.000 1.225 459 G CA -0.371 44.696 45.100 -0.055 0.000 0.849 459 G HN 0.401 nan 8.290 nan 0.000 0.581 460 V N 1.657 121.572 119.914 0.002 0.000 2.370 460 V HA 0.391 4.514 4.120 0.005 0.000 0.283 460 V C -0.326 175.807 176.094 0.066 0.000 1.023 460 V CA -0.584 61.727 62.300 0.018 0.000 0.857 460 V CB 1.098 32.919 31.823 -0.005 0.000 0.985 460 V HN 0.922 nan 8.190 nan 0.000 0.443 461 H N 5.867 124.904 119.070 -0.055 0.000 2.637 461 H HA 0.779 5.337 4.556 0.004 0.000 0.363 461 H C -2.692 172.607 175.328 -0.048 0.000 1.131 461 H CA -1.859 54.153 56.048 -0.059 0.000 1.183 461 H CB 2.326 32.052 29.762 -0.060 0.000 1.637 461 H HN 0.523 nan 8.280 nan 0.000 0.531 462 P HA 0.325 nan 4.420 nan 0.000 0.293 462 P C -1.275 175.906 177.300 -0.199 0.000 1.300 462 P CA -0.567 62.173 63.100 -0.600 0.000 0.792 462 P CB 1.362 32.642 31.700 -0.700 0.000 0.925 463 T N -2.135 112.362 114.554 -0.095 0.000 2.864 463 T HA 0.346 4.699 4.350 0.005 0.000 0.299 463 T C 0.819 175.442 174.700 -0.128 0.000 1.166 463 T CA -0.601 61.442 62.100 -0.095 0.000 1.007 463 T CB 1.081 69.910 68.868 -0.065 0.000 1.219 463 T HN 0.007 nan 8.240 nan 0.000 0.506 464 S N 0.469 116.043 115.700 -0.211 0.000 2.383 464 S HA 0.025 4.498 4.470 0.005 0.000 0.227 464 S C 2.506 176.908 174.600 -0.331 0.000 1.026 464 S CA 0.957 58.897 58.200 -0.433 0.000 0.981 464 S CB -0.865 61.668 63.200 -1.112 0.000 0.818 464 S HN 0.948 nan 8.310 nan 0.000 0.472 465 A N 2.457 125.175 122.820 -0.170 0.000 1.986 465 A HA -0.241 4.082 4.320 0.005 0.000 0.220 465 A C 2.044 179.633 177.584 0.008 0.000 1.171 465 A CA 1.807 53.829 52.037 -0.024 0.000 0.640 465 A CB -0.724 18.284 19.000 0.013 0.000 0.811 465 A HN 0.785 nan 8.150 nan 0.000 0.451 466 E N -0.518 119.667 120.200 -0.024 0.000 2.333 466 E HA -0.223 4.130 4.350 0.005 0.000 0.198 466 E C 1.555 178.151 176.600 -0.006 0.000 1.007 466 E CA 1.184 57.578 56.400 -0.011 0.000 0.845 466 E CB -0.253 29.439 29.700 -0.014 0.000 0.766 466 E HN 0.544 nan 8.360 nan 0.000 0.507 467 E N 1.289 121.482 120.200 -0.012 0.000 2.209 467 E HA -0.113 4.240 4.350 0.005 0.000 0.196 467 E C 1.851 178.509 176.600 0.096 0.000 0.993 467 E CA 0.895 57.313 56.400 0.030 0.000 0.819 467 E CB -0.167 29.613 29.700 0.132 0.000 0.745 467 E HN 0.407 nan 8.360 nan 0.000 0.477 468 L N -1.040 120.251 121.223 0.113 0.000 2.291 468 L HA -0.078 4.265 4.340 0.005 0.000 0.214 468 L C 1.331 178.296 176.870 0.158 0.000 1.120 468 L CA 0.374 55.285 54.840 0.118 0.000 0.799 468 L CB 0.112 42.271 42.059 0.168 0.000 0.925 468 L HN 0.228 nan 8.230 nan 0.000 0.446 469 C N -1.543 117.830 119.300 0.123 0.000 2.884 469 C HA 0.193 4.656 4.460 0.005 0.000 0.287 469 C C 1.958 176.962 174.990 0.023 0.000 1.310 469 C CA -0.119 58.951 59.018 0.086 0.000 1.725 469 C CB -0.507 27.242 27.740 0.013 0.000 2.060 469 C HN 0.316 nan 8.230 nan 0.000 0.618 470 S N 0.125 115.889 115.700 0.106 0.000 2.666 470 S HA 0.337 4.810 4.470 0.005 0.000 0.239 470 S C 0.280 175.060 174.600 0.300 0.000 1.031 470 S CA -0.034 58.257 58.200 0.152 0.000 1.015 470 S CB 0.080 63.309 63.200 0.049 0.000 0.981 470 S HN 0.525 nan 8.310 nan 0.000 0.547 471 M N 2.138 121.898 119.600 0.266 0.000 2.149 471 M HA 0.384 4.867 4.480 0.005 0.000 0.342 471 M C 0.782 177.090 176.300 0.013 0.000 1.068 471 M CA -0.229 55.165 55.300 0.158 0.000 0.991 471 M CB 1.434 34.106 32.600 0.119 0.000 1.596 471 M HN 0.144 nan 8.290 nan 0.000 0.439 472 R N -0.102 120.327 120.500 -0.117 0.000 2.517 472 R HA 0.297 4.640 4.340 0.005 0.000 0.265 472 R C -0.558 175.768 176.300 0.043 0.000 0.921 472 R CA -0.137 55.751 56.100 -0.354 0.000 1.054 472 R CB 0.489 30.092 30.300 -1.161 0.000 1.340 472 R HN 0.421 nan 8.270 nan 0.000 0.551 473 T N 3.277 117.907 114.554 0.127 0.000 2.792 473 T HA 0.425 4.778 4.350 0.005 0.000 0.280 473 T C -2.736 171.871 174.700 -0.154 0.000 0.990 473 T CA -1.771 60.358 62.100 0.047 0.000 0.960 473 T CB 2.174 71.034 68.868 -0.012 0.000 0.939 473 T HN -0.076 nan 8.240 nan 0.000 0.439 474 P HA 0.171 nan 4.420 nan 0.000 0.266 474 P C 0.440 177.349 177.300 -0.652 0.000 1.195 474 P CA -0.007 62.382 63.100 -1.185 0.000 0.768 474 P CB 0.529 31.352 31.700 -1.462 0.000 0.838 475 S N 1.239 116.590 115.700 -0.581 0.000 2.414 475 S HA 0.033 4.506 4.470 0.005 0.000 0.227 475 S C 0.303 174.790 174.600 -0.188 0.000 1.022 475 S CA 0.938 58.976 58.200 -0.271 0.000 0.958 475 S CB -0.590 62.536 63.200 -0.122 0.000 0.797 475 S HN 0.693 nan 8.310 nan 0.000 0.493 476 Y N -2.392 117.617 120.300 -0.485 0.000 2.779 476 Y HA 0.681 5.235 4.550 0.007 0.000 0.340 476 Y C -1.601 173.900 175.900 -0.666 0.000 1.252 476 Y CA -2.163 55.684 58.100 -0.420 0.000 1.072 476 Y CB 0.523 38.835 38.460 -0.247 0.000 1.343 476 Y HN -0.073 nan 8.280 nan 0.000 0.450 477 Y N -0.668 119.606 120.300 -0.044 0.000 2.605 477 Y HA 0.663 5.216 4.550 0.006 0.000 0.343 477 Y C -1.450 174.352 175.900 -0.164 0.000 1.036 477 Y CA -1.512 56.529 58.100 -0.097 0.000 1.065 477 Y CB 2.085 40.465 38.460 -0.132 0.000 1.288 477 Y HN 0.564 nan 8.280 nan 0.000 0.481 478 Y N 0.521 120.962 120.300 0.235 0.000 2.328 478 Y HA 0.593 5.146 4.550 0.005 0.000 0.336 478 Y C -0.738 175.256 175.900 0.155 0.000 0.960 478 Y CA -1.071 57.134 58.100 0.175 0.000 1.134 478 Y CB 1.679 40.227 38.460 0.148 0.000 1.166 478 Y HN 0.183 nan 8.280 nan 0.000 0.464 479 V N 4.373 124.412 119.914 0.210 0.000 2.378 479 V HA 0.260 4.383 4.120 0.005 0.000 0.288 479 V C -0.187 175.988 176.094 0.135 0.000 1.016 479 V CA -1.622 60.764 62.300 0.144 0.000 0.840 479 V CB 1.216 33.073 31.823 0.057 0.000 0.994 479 V HN 0.811 nan 8.190 nan 0.000 0.431 480 K N 3.928 124.410 120.400 0.136 0.000 3.096 480 K HA -0.232 4.091 4.320 0.005 0.000 0.266 480 K C 1.113 177.786 176.600 0.122 0.000 1.043 480 K CA 0.640 56.992 56.287 0.108 0.000 0.758 480 K CB -1.407 31.136 32.500 0.072 0.000 1.260 480 K HN 1.544 nan 8.250 nan 0.000 0.481 481 G N 0.110 109.014 108.800 0.172 0.000 2.179 481 G HA2 -0.366 3.597 3.960 0.005 0.000 0.260 481 G HA3 -0.366 3.597 3.960 0.005 0.000 0.260 481 G C -0.185 174.878 174.900 0.272 0.000 0.977 481 G CA 0.614 45.826 45.100 0.186 0.000 0.641 481 G HN 0.533 nan 8.290 nan 0.000 0.533 482 E N 0.597 120.936 120.200 0.232 0.000 2.113 482 E HA 0.453 4.806 4.350 0.005 0.000 0.273 482 E C 0.256 176.886 176.600 0.051 0.000 0.924 482 E CA -0.821 55.671 56.400 0.154 0.000 0.764 482 E CB 0.508 30.253 29.700 0.075 0.000 1.104 482 E HN 0.250 nan 8.360 nan 0.000 0.406 483 K N 5.661 125.998 120.400 -0.106 0.000 2.412 483 K HA 0.135 4.458 4.320 0.005 0.000 0.281 483 K C -0.418 176.037 176.600 -0.242 0.000 1.027 483 K CA 0.341 56.319 56.287 -0.516 0.000 0.989 483 K CB 0.301 32.496 32.500 -0.509 0.000 0.935 483 K HN 0.571 nan 8.250 nan 0.000 0.475 484 M N 1.480 120.969 119.600 -0.185 0.000 2.414 484 M HA 0.199 4.682 4.480 0.005 0.000 0.287 484 M C -0.047 176.274 176.300 0.036 0.000 1.181 484 M CA -0.828 54.431 55.300 -0.067 0.000 0.933 484 M CB 1.804 34.385 32.600 -0.031 0.000 1.732 484 M HN 0.530 nan 8.290 nan 0.000 0.486 485 E N 1.324 121.536 120.200 0.020 0.000 2.106 485 E HA -0.021 4.332 4.350 0.005 0.000 0.192 485 E C -0.186 176.513 176.600 0.165 0.000 0.984 485 E CA 1.410 57.857 56.400 0.077 0.000 0.806 485 E CB 0.525 30.237 29.700 0.020 0.000 0.750 485 E HN 0.480 nan 8.360 nan 0.000 0.458 486 K N 0.074 120.530 120.400 0.094 0.000 2.221 486 K HA 0.384 4.707 4.320 0.005 0.000 0.243 486 K C -0.582 175.925 176.600 -0.155 0.000 0.968 486 K CA -0.604 55.706 56.287 0.039 0.000 0.846 486 K CB 1.302 33.797 32.500 -0.007 0.000 1.141 486 K HN -0.045 nan 8.250 nan 0.000 0.434 487 L N 4.021 124.977 121.223 -0.445 0.000 2.456 487 L HA 0.076 4.419 4.340 0.005 0.000 0.272 487 L C -1.143 175.605 176.870 -0.203 0.000 1.189 487 L CA -1.197 53.351 54.840 -0.486 0.000 0.846 487 L CB 0.386 42.102 42.059 -0.573 0.000 1.111 487 L HN 0.583 nan 8.230 nan 0.000 0.475 488 P HA -0.116 nan 4.420 nan 0.000 0.214 488 P C -0.774 176.487 177.300 -0.064 0.000 1.163 488 P CA 1.165 64.219 63.100 -0.078 0.000 0.883 488 P CB 0.128 31.795 31.700 -0.054 0.000 0.788 489 D N 0.000 120.362 120.400 -0.063 0.000 6.856 489 D HA 0.000 4.643 4.640 0.005 0.000 0.175 489 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 489 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 489 D HN 0.000 nan 8.370 nan 0.000 0.683