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 2vun_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKTIIKNIGK IVSGDIKSPV LQADTIVVED GLIAAIGGEE LMKDAGDATI DATA SEQUENCE IDAAGSTVTP GLLDTHVHVS GGDYAPRQKT MDFISSALHG GVTTMISAGS DATA SEQUENCE PHFPGRPKDA AGTKALAITL SKSYYNARPA GVKVHGGAVI LEKGLTEEDF DATA SEQUENCE IEMKKEGVWI VGEVGLGTIK NPEDAAPMVE WAHKHGFKVQ MHTGGTSIPG DATA SEQUENCE SSTVTADDVI KTKPDVVSHI NGGPTAISVQ EVDRIMDETD FAMEIVQCGN DATA SEQUENCE PKIADYVARR AAEKGQLGRV IFGNDAPSGT GLIPLGILRN MCQIASMSDI DATA SEQUENCE DPEVAVCMAT GNSTAVYGLN TGVIAPGKEA DLIIMDTPLG SVAEDAMGAI DATA SEQUENCE AAGDIPGISV VLIDGEAVVT KSRNTPPAKR AAKIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 K N 2.712 123.113 120.400 0.001 0.000 2.427 3 K HA 0.730 5.050 4.320 0.000 0.000 0.252 3 K C -1.386 175.215 176.600 0.001 0.000 0.931 3 K CA -0.408 55.880 56.287 0.001 0.000 0.793 3 K CB 1.993 34.494 32.500 0.001 0.000 1.211 3 K HN 0.549 nan 8.250 nan 0.000 0.426 4 T N 4.160 118.715 114.554 0.002 0.000 2.861 4 T HA 0.511 4.862 4.350 0.000 0.000 0.287 4 T C -0.683 174.018 174.700 0.002 0.000 1.003 4 T CA -0.591 61.510 62.100 0.002 0.000 0.977 4 T CB 0.753 69.622 68.868 0.002 0.000 0.996 4 T HN 0.435 nan 8.240 nan 0.000 0.448 5 I N 3.480 124.051 120.570 0.002 0.000 2.389 5 I HA 0.462 4.632 4.170 0.000 0.000 0.288 5 I C -0.466 175.652 176.117 0.003 0.000 0.999 5 I CA -0.854 60.447 61.300 0.002 0.000 1.129 5 I CB 1.656 39.657 38.000 0.002 0.000 1.288 5 I HN 0.462 nan 8.210 nan 0.000 0.444 6 I N 7.142 127.713 120.570 0.003 0.000 2.304 6 I HA 0.279 4.449 4.170 0.000 0.000 0.291 6 I C 0.134 176.253 176.117 0.004 0.000 1.018 6 I CA -0.455 60.847 61.300 0.003 0.000 1.260 6 I CB 0.680 38.682 38.000 0.003 0.000 1.390 6 I HN 0.622 nan 8.210 nan 0.000 0.475 7 K N 4.177 124.579 120.400 0.004 0.000 2.313 7 K HA 0.508 4.828 4.320 0.000 0.000 0.235 7 K C 0.231 176.833 176.600 0.004 0.000 1.035 7 K CA -0.922 55.367 56.287 0.004 0.000 0.868 7 K CB 0.923 33.425 32.500 0.003 0.000 1.232 7 K HN 0.365 nan 8.250 nan 0.000 0.459 8 N N -0.156 118.546 118.700 0.004 0.000 2.754 8 N HA -0.158 4.583 4.740 0.000 0.000 0.248 8 N C -1.424 174.089 175.510 0.005 0.000 1.093 8 N CA 0.462 53.515 53.050 0.004 0.000 0.699 8 N CB -1.399 37.091 38.487 0.004 0.000 1.016 8 N HN 0.666 nan 8.380 nan 0.000 0.552 9 I N -0.518 120.055 120.570 0.005 0.000 2.416 9 I HA 0.250 4.420 4.170 0.000 0.000 0.288 9 I C 1.910 178.030 176.117 0.006 0.000 1.051 9 I CA 0.191 61.495 61.300 0.006 0.000 1.375 9 I CB 1.156 39.160 38.000 0.006 0.000 1.407 9 I HN 0.289 nan 8.210 nan 0.000 0.516 10 G N 5.428 114.232 108.800 0.007 0.000 2.430 10 G HA2 -0.052 3.908 3.960 0.000 0.000 0.216 10 G HA3 -0.052 3.908 3.960 0.000 0.000 0.216 10 G C 0.525 175.430 174.900 0.008 0.000 1.146 10 G CA 0.344 45.448 45.100 0.007 0.000 0.793 10 G HN 0.565 nan 8.290 nan 0.000 0.537 11 K N -0.402 120.003 120.400 0.009 0.000 2.543 11 K HA 0.531 4.851 4.320 0.000 0.000 0.255 11 K C -1.747 174.860 176.600 0.010 0.000 0.934 11 K CA -0.727 55.566 56.287 0.010 0.000 0.810 11 K CB 1.636 34.142 32.500 0.011 0.000 1.315 11 K HN -0.041 nan 8.250 nan 0.000 0.433 12 I N 4.402 124.978 120.570 0.010 0.000 2.355 12 I HA 0.298 4.468 4.170 0.000 0.000 0.288 12 I C -0.706 175.419 176.117 0.013 0.000 0.999 12 I CA -1.212 60.095 61.300 0.011 0.000 1.163 12 I CB 1.872 39.877 38.000 0.009 0.000 1.316 12 I HN 0.242 nan 8.210 nan 0.000 0.454 13 V N 5.394 125.318 119.914 0.016 0.000 2.350 13 V HA 0.119 4.239 4.120 0.000 0.000 0.276 13 V C 1.067 177.172 176.094 0.019 0.000 1.028 13 V CA -0.209 62.102 62.300 0.018 0.000 0.860 13 V CB 1.484 33.321 31.823 0.023 0.000 0.990 13 V HN 0.945 nan 8.190 nan 0.000 0.453 14 S N 3.052 118.762 115.700 0.016 0.000 2.436 14 S HA 0.112 4.583 4.470 0.000 0.000 0.228 14 S C 1.679 176.290 174.600 0.018 0.000 1.014 14 S CA 0.813 59.023 58.200 0.015 0.000 0.950 14 S CB 0.040 63.247 63.200 0.011 0.000 0.784 14 S HN 1.867 nan 8.310 nan 0.000 0.504 15 G N 1.058 109.870 108.800 0.020 0.000 2.179 15 G HA2 -0.248 3.713 3.960 0.000 0.000 0.260 15 G HA3 -0.248 3.713 3.960 0.000 0.000 0.260 15 G C -0.218 174.691 174.900 0.014 0.000 0.977 15 G CA 0.294 45.408 45.100 0.022 0.000 0.641 15 G HN 0.673 nan 8.290 nan 0.000 0.533 16 D N 0.103 120.509 120.400 0.010 0.000 2.359 16 D HA 0.435 5.075 4.640 0.000 0.000 0.230 16 D C 1.487 177.788 176.300 0.001 0.000 1.118 16 D CA -0.650 53.353 54.000 0.005 0.000 0.844 16 D CB 0.570 41.373 40.800 0.005 0.000 1.059 16 D HN 0.122 nan 8.370 nan 0.000 0.493 17 I N 3.733 124.301 120.570 -0.005 0.000 2.567 17 I HA -0.225 3.945 4.170 0.000 0.000 0.257 17 I C 1.775 177.887 176.117 -0.008 0.000 1.184 17 I CA 0.998 62.292 61.300 -0.009 0.000 1.451 17 I CB 0.277 38.266 38.000 -0.019 0.000 1.089 17 I HN 0.314 nan 8.210 nan 0.000 0.441 18 K N 0.236 120.632 120.400 -0.006 0.000 2.211 18 K HA -0.034 4.286 4.320 0.000 0.000 0.203 18 K C 0.494 177.092 176.600 -0.004 0.000 1.050 18 K CA 1.233 57.516 56.287 -0.006 0.000 0.945 18 K CB -0.041 32.455 32.500 -0.006 0.000 0.732 18 K HN 0.410 nan 8.250 nan 0.000 0.451 19 S N -0.583 115.116 115.700 -0.001 0.000 2.413 19 S HA 0.272 4.742 4.470 0.000 0.000 0.170 19 S C -2.702 171.900 174.600 0.003 0.000 1.294 19 S CA -1.157 57.044 58.200 0.001 0.000 1.201 19 S CB 1.468 64.668 63.200 0.001 0.000 1.328 19 S HN -0.191 nan 8.310 nan 0.000 0.418 20 P HA 0.084 nan 4.420 nan 0.000 0.226 20 P C -0.145 177.161 177.300 0.010 0.000 1.153 20 P CA 0.592 63.697 63.100 0.007 0.000 0.777 20 P CB 0.202 31.907 31.700 0.008 0.000 0.794 21 V N 0.357 120.276 119.914 0.008 0.000 2.588 21 V HA 0.279 4.399 4.120 0.000 0.000 0.304 21 V C -0.263 175.835 176.094 0.007 0.000 1.042 21 V CA -0.769 61.536 62.300 0.009 0.000 0.877 21 V CB 2.337 34.165 31.823 0.009 0.000 0.996 21 V HN -0.161 nan 8.190 nan 0.000 0.425 22 L N 4.344 125.572 121.223 0.007 0.000 2.272 22 L HA 0.479 4.819 4.340 0.000 0.000 0.289 22 L C 0.020 176.894 176.870 0.006 0.000 1.032 22 L CA -0.620 54.224 54.840 0.006 0.000 0.810 22 L CB 1.538 43.601 42.059 0.006 0.000 1.205 22 L HN 0.563 nan 8.230 nan 0.000 0.422 23 Q N 4.040 123.843 119.800 0.005 0.000 2.837 23 Q HA 0.502 4.843 4.340 0.000 0.000 0.235 23 Q C -0.290 175.713 176.000 0.004 0.000 1.348 23 Q CA -0.056 55.750 55.803 0.004 0.000 0.990 23 Q CB 0.932 29.672 28.738 0.004 0.000 1.570 23 Q HN 0.688 nan 8.270 nan 0.000 0.575 24 A N 1.442 124.265 122.820 0.005 0.000 2.599 24 A HA 0.559 4.880 4.320 0.000 0.000 0.290 24 A C -0.732 176.855 177.584 0.005 0.000 1.101 24 A CA -0.649 51.391 52.037 0.004 0.000 0.674 24 A CB 1.204 20.206 19.000 0.004 0.000 1.277 24 A HN 0.403 nan 8.150 nan 0.000 0.419 25 D N -0.984 119.418 120.400 0.004 0.000 2.539 25 D HA 0.263 4.904 4.640 0.000 0.000 0.232 25 D C -0.221 176.082 176.300 0.004 0.000 1.256 25 D CA 0.383 54.386 54.000 0.005 0.000 0.810 25 D CB 0.505 41.307 40.800 0.004 0.000 1.090 25 D HN 0.308 nan 8.370 nan 0.000 0.519 26 T N 0.620 115.176 114.554 0.004 0.000 2.971 26 T HA 0.583 4.933 4.350 0.000 0.000 0.304 26 T C -0.568 174.134 174.700 0.004 0.000 1.038 26 T CA -0.482 61.620 62.100 0.004 0.000 1.007 26 T CB 1.891 70.761 68.868 0.003 0.000 1.055 26 T HN 0.017 nan 8.240 nan 0.000 0.451 27 I N 2.383 122.955 120.570 0.004 0.000 2.466 27 I HA 0.500 4.670 4.170 0.000 0.000 0.289 27 I C -0.659 175.460 176.117 0.003 0.000 1.026 27 I CA -1.147 60.156 61.300 0.004 0.000 1.078 27 I CB 2.131 40.134 38.000 0.005 0.000 1.249 27 I HN 0.291 nan 8.210 nan 0.000 0.429 28 V N 6.912 126.827 119.914 0.003 0.000 2.394 28 V HA 0.410 4.530 4.120 0.000 0.000 0.282 28 V C -0.077 176.018 176.094 0.002 0.000 1.031 28 V CA -0.670 61.632 62.300 0.002 0.000 0.881 28 V CB 1.881 33.705 31.823 0.002 0.000 0.982 28 V HN 0.389 nan 8.190 nan 0.000 0.451 29 V N 4.874 124.789 119.914 0.002 0.000 2.417 29 V HA 0.497 4.617 4.120 0.000 0.000 0.291 29 V C -0.224 175.871 176.094 0.002 0.000 1.024 29 V CA -0.521 61.780 62.300 0.002 0.000 0.861 29 V CB 1.656 33.481 31.823 0.003 0.000 0.985 29 V HN 0.956 nan 8.190 nan 0.000 0.436 30 E N 3.115 123.316 120.200 0.001 0.000 2.246 30 E HA 0.373 4.724 4.350 0.000 0.000 0.266 30 E C -1.046 175.554 176.600 -0.000 0.000 0.880 30 E CA -0.710 55.690 56.400 0.000 0.000 0.762 30 E CB 1.523 31.223 29.700 -0.000 0.000 1.180 30 E HN 0.708 nan 8.360 nan 0.000 0.416 31 D N 2.410 122.810 120.400 -0.000 0.000 2.686 31 D HA -0.213 4.427 4.640 0.000 0.000 0.235 31 D C 0.861 177.161 176.300 -0.000 0.000 1.160 31 D CA 1.708 55.708 54.000 -0.001 0.000 0.645 31 D CB -1.148 39.650 40.800 -0.002 0.000 1.039 31 D HN 1.025 nan 8.370 nan 0.000 0.423 32 G N -1.467 107.334 108.800 0.001 0.000 2.184 32 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 32 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 32 G C 0.304 175.206 174.900 0.004 0.000 0.975 32 G CA 0.645 45.747 45.100 0.003 0.000 0.642 32 G HN 0.513 nan 8.290 nan 0.000 0.536 33 L N 0.010 121.234 121.223 0.002 0.000 2.341 33 L HA 0.646 4.986 4.340 0.000 0.000 0.267 33 L C 0.716 177.587 176.870 0.003 0.000 1.009 33 L CA -1.464 53.377 54.840 0.002 0.000 0.819 33 L CB 1.841 43.899 42.059 -0.000 0.000 1.323 33 L HN -0.018 nan 8.230 nan 0.000 0.425 34 I N 1.396 121.969 120.570 0.004 0.000 2.517 34 I HA 0.057 4.228 4.170 0.000 0.000 0.285 34 I C 0.936 177.055 176.117 0.002 0.000 1.106 34 I CA 0.329 61.631 61.300 0.004 0.000 1.402 34 I CB 1.428 39.431 38.000 0.006 0.000 1.399 34 I HN 0.819 nan 8.210 nan 0.000 0.535 35 A N 5.586 128.407 122.820 0.002 0.000 1.942 35 A HA 0.685 5.005 4.320 0.000 0.000 0.209 35 A C 0.870 178.455 177.584 0.001 0.000 1.214 35 A CA 0.803 52.840 52.037 0.000 0.000 0.686 35 A CB 0.224 19.224 19.000 0.000 0.000 0.871 35 A HN 0.738 nan 8.150 nan 0.000 0.460 36 A N -1.011 121.810 122.820 0.001 0.000 2.594 36 A HA 0.690 5.010 4.320 0.000 0.000 0.295 36 A C -1.505 176.080 177.584 0.002 0.000 1.071 36 A CA -0.405 51.633 52.037 0.001 0.000 0.685 36 A CB 0.774 19.774 19.000 0.001 0.000 1.285 36 A HN 0.278 nan 8.150 nan 0.000 0.405 37 I N 0.865 121.437 120.570 0.002 0.000 2.498 37 I HA 0.758 4.929 4.170 0.000 0.000 0.290 37 I C 0.669 176.788 176.117 0.003 0.000 1.032 37 I CA 0.206 61.508 61.300 0.003 0.000 1.073 37 I CB 2.369 40.371 38.000 0.004 0.000 1.251 37 I HN 1.141 nan 8.210 nan 0.000 0.426 38 G N 3.077 111.878 108.800 0.003 0.000 2.485 38 G HA2 0.569 4.529 3.960 0.000 0.000 0.182 38 G HA3 0.569 4.529 3.960 0.000 0.000 0.182 38 G C -0.833 174.068 174.900 0.003 0.000 1.172 38 G CA 0.081 45.183 45.100 0.002 0.000 0.996 38 G HN 0.819 nan 8.290 nan 0.000 0.496 39 G N -1.290 107.511 108.800 0.002 0.000 2.990 39 G HA2 0.524 4.484 3.960 0.000 0.000 0.208 39 G HA3 0.524 4.484 3.960 0.000 0.000 0.208 39 G C 0.499 175.400 174.900 0.002 0.000 1.334 39 G CA 0.477 45.578 45.100 0.002 0.000 1.024 39 G HN 0.512 nan 8.290 nan 0.000 0.574 40 E N 0.337 120.538 120.200 0.002 0.000 2.171 40 E HA -0.195 4.156 4.350 0.000 0.000 0.197 40 E C 2.383 178.984 176.600 0.002 0.000 0.997 40 E CA 1.369 57.771 56.400 0.002 0.000 0.810 40 E CB 0.073 29.775 29.700 0.002 0.000 0.738 40 E HN 0.625 nan 8.360 nan 0.000 0.467 41 E N 1.085 121.286 120.200 0.002 0.000 2.219 41 E HA -0.226 4.124 4.350 0.000 0.000 0.198 41 E C 1.914 178.514 176.600 0.001 0.000 0.998 41 E CA 1.051 57.452 56.400 0.001 0.000 0.818 41 E CB -0.569 29.131 29.700 0.001 0.000 0.741 41 E HN 0.378 nan 8.360 nan 0.000 0.477 42 L N -0.246 120.978 121.223 0.001 0.000 2.465 42 L HA 0.018 4.358 4.340 0.000 0.000 0.224 42 L C 2.496 179.367 176.870 0.001 0.000 1.145 42 L CA 0.334 55.175 54.840 0.001 0.000 0.834 42 L CB -0.300 41.760 42.059 0.002 0.000 0.944 42 L HN 0.061 nan 8.230 nan 0.000 0.451 43 M N -0.374 119.227 119.600 0.002 0.000 2.558 43 M HA 0.007 4.487 4.480 0.000 0.000 0.255 43 M C 0.692 176.993 176.300 0.001 0.000 1.113 43 M CA 0.700 56.002 55.300 0.002 0.000 1.097 43 M CB -0.497 32.104 32.600 0.002 0.000 1.426 43 M HN 0.037 nan 8.290 nan 0.000 0.488 44 K N 1.536 121.937 120.400 0.001 0.000 2.401 44 K HA -0.020 4.300 4.320 0.000 0.000 0.278 44 K C -0.099 176.501 176.600 0.001 0.000 1.018 44 K CA 0.123 56.411 56.287 0.001 0.000 0.981 44 K CB 0.253 32.754 32.500 0.001 0.000 0.933 44 K HN 0.092 nan 8.250 nan 0.000 0.477 45 D N 1.397 121.798 120.400 0.001 0.000 2.699 45 D HA -0.219 4.422 4.640 0.000 0.000 0.239 45 D C 0.669 176.969 176.300 0.001 0.000 1.136 45 D CA 1.046 55.046 54.000 0.001 0.000 0.668 45 D CB -1.165 39.635 40.800 0.000 0.000 1.060 45 D HN 0.688 nan 8.370 nan 0.000 0.429 46 A N 0.012 122.832 122.820 0.001 0.000 1.933 46 A HA 0.266 4.587 4.320 0.000 0.000 0.218 46 A C 2.080 179.664 177.584 0.001 0.000 1.175 46 A CA 2.495 54.533 52.037 0.001 0.000 0.628 46 A CB -0.428 18.573 19.000 0.001 0.000 0.814 46 A HN 1.325 nan 8.150 nan 0.000 0.444 47 G N -0.683 108.118 108.800 0.001 0.000 2.561 47 G HA2 -0.335 3.626 3.960 0.000 0.000 0.289 47 G HA3 -0.335 3.626 3.960 0.000 0.000 0.289 47 G C 0.200 175.101 174.900 0.001 0.000 1.169 47 G CA 0.491 45.591 45.100 0.001 0.000 0.980 47 G HN 0.352 nan 8.290 nan 0.000 0.550 48 D N 2.230 122.631 120.400 0.001 0.000 2.325 48 D HA 0.481 5.121 4.640 0.000 0.000 0.225 48 D C 1.380 177.681 176.300 0.002 0.000 1.096 48 D CA 0.869 54.870 54.000 0.001 0.000 0.844 48 D CB -0.211 40.590 40.800 0.001 0.000 0.925 48 D HN 0.871 nan 8.370 nan 0.000 0.513 49 A N 0.539 123.360 122.820 0.002 0.000 2.540 49 A HA 0.168 4.488 4.320 0.000 0.000 0.239 49 A C 0.744 178.330 177.584 0.002 0.000 1.061 49 A CA 0.165 52.203 52.037 0.002 0.000 0.758 49 A CB 0.086 19.087 19.000 0.002 0.000 0.991 49 A HN 0.041 nan 8.150 nan 0.000 0.502 50 T N 3.789 118.344 114.554 0.002 0.000 2.853 50 T HA 0.333 4.684 4.350 0.000 0.000 0.298 50 T C 0.225 174.926 174.700 0.002 0.000 0.978 50 T CA 0.302 62.404 62.100 0.002 0.000 1.152 50 T CB -0.076 68.793 68.868 0.002 0.000 0.914 50 T HN 0.349 nan 8.240 nan 0.000 0.539 51 I N 4.589 125.160 120.570 0.002 0.000 2.354 51 I HA 0.413 4.583 4.170 0.000 0.000 0.292 51 I C 0.130 176.249 176.117 0.003 0.000 0.989 51 I CA -0.810 60.492 61.300 0.003 0.000 1.188 51 I CB 1.174 39.176 38.000 0.003 0.000 1.342 51 I HN 0.574 nan 8.210 nan 0.000 0.457 52 I N 4.862 125.434 120.570 0.003 0.000 2.355 52 I HA 0.204 4.374 4.170 0.000 0.000 0.288 52 I C -0.163 175.956 176.117 0.003 0.000 0.999 52 I CA -0.621 60.681 61.300 0.003 0.000 1.163 52 I CB 1.831 39.832 38.000 0.002 0.000 1.316 52 I HN 0.419 nan 8.210 nan 0.000 0.454 53 D N 5.614 126.016 120.400 0.004 0.000 2.339 53 D HA 0.286 4.926 4.640 0.000 0.000 0.241 53 D C 0.848 177.151 176.300 0.004 0.000 1.183 53 D CA -0.188 53.814 54.000 0.004 0.000 0.859 53 D CB 1.830 42.632 40.800 0.004 0.000 1.067 53 D HN 0.653 nan 8.370 nan 0.000 0.484 54 A N 3.844 126.666 122.820 0.004 0.000 2.209 54 A HA 0.297 4.617 4.320 0.000 0.000 0.212 54 A C 1.566 179.153 177.584 0.006 0.000 1.158 54 A CA 0.922 52.962 52.037 0.005 0.000 0.742 54 A CB -0.501 18.502 19.000 0.005 0.000 0.790 54 A HN 1.295 nan 8.150 nan 0.000 0.472 55 A N -2.717 120.107 122.820 0.005 0.000 2.826 55 A HA 0.128 4.449 4.320 0.000 0.000 0.274 55 A C 1.983 179.571 177.584 0.006 0.000 1.443 55 A CA 1.455 53.496 52.037 0.006 0.000 0.833 55 A CB -2.041 16.963 19.000 0.006 0.000 1.023 55 A HN 2.500 nan 8.150 nan 0.000 0.600 56 G N -2.315 106.489 108.800 0.006 0.000 2.162 56 G HA2 -0.020 3.940 3.960 0.000 0.000 0.260 56 G HA3 -0.020 3.940 3.960 0.000 0.000 0.260 56 G C 0.960 175.864 174.900 0.007 0.000 0.976 56 G CA 1.641 46.745 45.100 0.006 0.000 0.655 56 G HN 2.559 nan 8.290 nan 0.000 0.533 57 S N -1.003 114.701 115.700 0.007 0.000 2.552 57 S HA 0.776 5.246 4.470 0.000 0.000 0.271 57 S C 0.266 174.871 174.600 0.009 0.000 1.168 57 S CA 0.478 58.683 58.200 0.008 0.000 1.026 57 S CB 1.387 64.592 63.200 0.009 0.000 1.120 57 S HN 0.569 nan 8.310 nan 0.000 0.514 58 T N 0.854 115.414 114.554 0.010 0.000 2.824 58 T HA 0.601 4.951 4.350 0.000 0.000 0.280 58 T C -0.821 173.886 174.700 0.012 0.000 0.995 58 T CA -0.545 61.562 62.100 0.012 0.000 1.009 58 T CB 1.273 70.149 68.868 0.014 0.000 0.955 58 T HN 0.484 nan 8.240 nan 0.000 0.452 59 V N 3.923 123.844 119.914 0.012 0.000 2.435 59 V HA 0.698 4.818 4.120 0.000 0.000 0.290 59 V C 0.585 176.688 176.094 0.016 0.000 1.030 59 V CA -0.661 61.646 62.300 0.012 0.000 0.881 59 V CB 1.534 33.363 31.823 0.010 0.000 0.983 59 V HN 1.134 nan 8.190 nan 0.000 0.445 60 T N 3.521 118.086 114.554 0.018 0.000 2.907 60 T HA 0.721 5.072 4.350 0.000 0.000 0.290 60 T C -3.073 171.641 174.700 0.024 0.000 1.066 60 T CA -2.524 59.590 62.100 0.023 0.000 1.012 60 T CB 2.440 71.326 68.868 0.030 0.000 1.184 60 T HN 0.364 nan 8.240 nan 0.000 0.522 61 P HA 0.340 nan 4.420 nan 0.000 0.272 61 P C 0.482 177.802 177.300 0.034 0.000 1.230 61 P CA -0.047 63.071 63.100 0.031 0.000 0.788 61 P CB -0.010 31.712 31.700 0.036 0.000 0.949 62 G N 1.675 110.494 108.800 0.031 0.000 2.484 62 G HA2 0.219 4.179 3.960 0.000 0.000 0.235 62 G HA3 0.219 4.179 3.960 0.000 0.000 0.235 62 G C -0.196 174.732 174.900 0.047 0.000 1.282 62 G CA -0.451 44.668 45.100 0.031 0.000 0.857 62 G HN 0.388 nan 8.290 nan 0.000 0.571 63 L N 0.700 121.953 121.223 0.050 0.000 2.417 63 L HA 0.320 4.661 4.340 0.000 0.000 0.268 63 L C 0.025 176.939 176.870 0.073 0.000 1.158 63 L CA -0.790 54.092 54.840 0.071 0.000 0.819 63 L CB 0.847 42.951 42.059 0.075 0.000 1.112 63 L HN 0.228 nan 8.230 nan 0.000 0.458 64 L N 1.808 123.086 121.223 0.092 0.000 2.322 64 L HA 0.349 4.689 4.340 0.000 0.000 0.279 64 L C -0.156 176.772 176.870 0.098 0.000 1.036 64 L CA 0.081 54.973 54.840 0.086 0.000 0.807 64 L CB 1.342 43.455 42.059 0.089 0.000 1.226 64 L HN 0.430 nan 8.230 nan 0.000 0.433 65 D N 0.458 120.900 120.400 0.070 0.000 2.427 65 D HA 0.158 4.798 4.640 0.000 0.000 0.226 65 D C 0.803 177.129 176.300 0.045 0.000 1.076 65 D CA -0.183 53.864 54.000 0.079 0.000 0.849 65 D CB 1.364 42.204 40.800 0.068 0.000 1.052 65 D HN 0.646 nan 8.370 nan 0.000 0.515 66 T N 0.484 115.084 114.554 0.077 0.000 3.148 66 T HA 0.021 4.371 4.350 0.000 0.000 0.253 66 T C 0.637 175.350 174.700 0.022 0.000 1.134 66 T CA 0.351 62.463 62.100 0.020 0.000 1.051 66 T CB -0.331 68.613 68.868 0.127 0.000 0.959 66 T HN 0.500 nan 8.240 nan 0.000 0.525 67 H N 0.206 119.247 119.070 -0.049 0.000 2.538 67 H HA 0.556 5.113 4.556 0.000 0.000 0.239 67 H C -1.632 173.590 175.328 -0.176 0.000 1.401 67 H CA -0.627 55.354 56.048 -0.111 0.000 1.499 67 H CB 0.554 30.299 29.762 -0.030 0.000 1.624 67 H HN 0.103 nan 8.280 nan 0.000 0.524 68 V N 3.296 123.161 119.914 -0.081 0.000 2.495 68 V HA 0.170 4.290 4.120 0.000 0.000 0.298 68 V C -0.006 176.008 176.094 -0.132 0.000 1.031 68 V CA -0.884 61.393 62.300 -0.038 0.000 0.871 68 V CB 1.484 33.329 31.823 0.036 0.000 0.988 68 V HN 0.710 nan 8.190 nan 0.000 0.432 69 H N 3.960 123.110 119.070 0.134 0.000 2.726 69 H HA 0.302 4.859 4.556 0.000 0.000 0.244 69 H C 0.201 175.605 175.328 0.127 0.000 1.669 69 H CA -0.108 55.993 56.048 0.089 0.000 1.293 69 H CB 1.022 30.830 29.762 0.077 0.000 1.640 69 H HN 0.615 nan 8.280 nan 0.000 0.553 70 V N 1.035 121.081 119.914 0.221 0.000 3.185 70 V HA 0.308 4.428 4.120 0.000 0.000 0.305 70 V C 0.905 177.199 176.094 0.332 0.000 1.090 70 V CA 0.008 62.489 62.300 0.302 0.000 1.107 70 V CB 1.655 33.541 31.823 0.105 0.000 1.061 70 V HN 0.611 nan 8.190 nan 0.000 0.480 71 S N -0.951 115.004 115.700 0.425 0.000 3.067 71 S HA 0.604 5.075 4.470 0.000 0.000 0.253 71 S C 0.489 175.372 174.600 0.472 0.000 0.942 71 S CA 0.189 58.656 58.200 0.445 0.000 1.197 71 S CB -0.169 63.242 63.200 0.353 0.000 1.143 71 S HN 2.671 nan 8.310 nan 0.000 0.638 72 G N -0.003 109.066 108.800 0.449 0.000 3.226 72 G HA2 0.467 4.427 3.960 0.000 0.000 0.685 72 G HA3 0.467 4.427 3.960 0.000 0.000 0.685 72 G C 0.490 175.473 174.900 0.139 0.000 1.207 72 G CA -0.239 44.956 45.100 0.157 0.000 0.877 72 G HN 1.779 nan 8.290 nan 0.000 0.585 73 G N 1.467 110.188 108.800 -0.131 0.000 2.574 73 G HA2 -0.001 3.960 3.960 0.000 0.000 0.282 73 G HA3 -0.001 3.960 3.960 0.000 0.000 0.282 73 G C 0.493 175.521 174.900 0.214 0.000 1.257 73 G CA 1.229 46.346 45.100 0.028 0.000 0.956 73 G HN 1.843 nan 8.290 nan 0.000 0.560 74 D N -1.002 119.497 120.400 0.165 0.000 2.593 74 D HA 0.327 4.967 4.640 0.000 0.000 0.241 74 D C -0.487 176.012 176.300 0.331 0.000 1.257 74 D CA -0.284 53.764 54.000 0.080 0.000 0.828 74 D CB -0.068 40.717 40.800 -0.026 0.000 1.049 74 D HN 0.391 nan 8.370 nan 0.000 0.490 75 Y N 0.914 121.391 120.300 0.295 0.000 2.360 75 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 75 Y C -0.934 175.159 175.900 0.322 0.000 1.039 75 Y CA -1.338 56.931 58.100 0.281 0.000 1.109 75 Y CB 1.519 40.057 38.460 0.130 0.000 1.201 75 Y HN -0.024 nan 8.280 nan 0.000 0.458 76 A N 8.604 131.086 122.820 -0.563 0.000 2.316 76 A HA 0.480 4.800 4.320 0.000 0.000 0.324 76 A C -2.350 174.675 177.584 -0.932 0.000 1.375 76 A CA -1.732 49.903 52.037 -0.671 0.000 0.882 76 A CB 0.513 19.013 19.000 -0.832 0.000 1.152 76 A HN 0.688 nan 8.150 nan 0.000 0.512 77 P HA -0.173 nan 4.420 nan 0.000 0.216 77 P C 1.636 178.737 177.300 -0.331 0.000 1.150 77 P CA 0.840 63.689 63.100 -0.418 0.000 0.837 77 P CB 0.259 31.885 31.700 -0.123 0.000 0.786 78 R N 0.123 120.366 120.500 -0.428 0.000 2.105 78 R HA -0.115 4.225 4.340 0.000 0.000 0.239 78 R C 1.561 177.663 176.300 -0.330 0.000 1.135 78 R CA 1.703 57.503 56.100 -0.501 0.000 0.967 78 R CB -0.834 28.906 30.300 -0.932 0.000 0.861 78 R HN 0.145 nan 8.270 nan 0.000 0.442 79 Q N 0.013 119.625 119.800 -0.314 0.000 2.135 79 Q HA 0.161 4.502 4.340 0.000 0.000 0.222 79 Q C -0.744 175.158 176.000 -0.165 0.000 0.808 79 Q CA -0.085 55.593 55.803 -0.210 0.000 1.049 79 Q CB 0.920 29.544 28.738 -0.192 0.000 1.168 79 Q HN 0.282 nan 8.270 nan 0.000 0.483 80 K N 0.899 121.182 120.400 -0.194 0.000 3.278 80 K HA -0.127 4.193 4.320 0.000 0.000 0.270 80 K C -0.718 175.890 176.600 0.014 0.000 0.955 80 K CA 0.733 56.992 56.287 -0.047 0.000 0.723 80 K CB -1.804 30.727 32.500 0.052 0.000 1.382 80 K HN 0.116 nan 8.250 nan 0.000 0.461 81 T N 1.141 115.612 114.554 -0.138 0.000 2.792 81 T HA 0.516 4.866 4.350 0.000 0.000 0.280 81 T C 0.260 175.060 174.700 0.166 0.000 0.990 81 T CA -0.719 61.387 62.100 0.010 0.000 0.960 81 T CB 1.147 69.984 68.868 -0.051 0.000 0.939 81 T HN 0.118 nan 8.240 nan 0.000 0.439 82 M N 2.078 121.841 119.600 0.271 0.000 2.314 82 M HA 0.319 4.799 4.480 0.000 0.000 0.342 82 M C 0.068 176.509 176.300 0.235 0.000 1.171 82 M CA -0.381 55.114 55.300 0.325 0.000 1.098 82 M CB 0.622 33.360 32.600 0.231 0.000 1.559 82 M HN 0.544 nan 8.290 nan 0.000 0.459 83 D N 1.162 121.689 120.400 0.211 0.000 2.800 83 D HA -0.208 4.432 4.640 0.000 0.000 0.232 83 D C 0.442 176.799 176.300 0.095 0.000 1.137 83 D CA 0.996 55.056 54.000 0.100 0.000 0.718 83 D CB -1.398 39.442 40.800 0.067 0.000 1.084 83 D HN 0.714 nan 8.370 nan 0.000 0.432 84 F N -1.424 118.560 119.950 0.056 0.000 2.325 84 F HA 0.130 4.658 4.527 0.000 0.000 0.299 84 F C 1.914 177.741 175.800 0.045 0.000 1.090 84 F CA 0.341 58.364 58.000 0.037 0.000 1.392 84 F CB -0.446 38.563 39.000 0.016 0.000 1.053 84 F HN 0.134 nan 8.300 nan 0.000 0.521 85 I N 0.114 120.267 120.570 -0.694 0.000 2.333 85 I HA -0.198 3.973 4.170 0.000 0.000 0.246 85 I C 2.815 178.842 176.117 -0.151 0.000 1.106 85 I CA 1.203 62.208 61.300 -0.492 0.000 1.411 85 I CB -0.666 36.998 38.000 -0.560 0.000 1.082 85 I HN 0.350 nan 8.210 nan 0.000 0.420 86 S N 0.110 115.757 115.700 -0.089 0.000 2.370 86 S HA -0.245 4.225 4.470 0.000 0.000 0.226 86 S C 2.282 176.949 174.600 0.112 0.000 1.033 86 S CA 2.206 60.425 58.200 0.032 0.000 1.011 86 S CB -0.290 62.927 63.200 0.029 0.000 0.852 86 S HN 0.410 nan 8.310 nan 0.000 0.457 87 S N 0.414 116.153 115.700 0.065 0.000 2.368 87 S HA 0.027 4.497 4.470 0.000 0.000 0.225 87 S C 2.076 176.751 174.600 0.124 0.000 1.030 87 S CA 1.299 59.551 58.200 0.086 0.000 0.999 87 S CB -0.698 62.551 63.200 0.082 0.000 0.844 87 S HN 0.710 nan 8.310 nan 0.000 0.459 88 A N 1.132 124.010 122.820 0.097 0.000 1.969 88 A HA 0.008 4.328 4.320 0.000 0.000 0.218 88 A C 2.067 179.693 177.584 0.070 0.000 1.169 88 A CA 1.464 53.553 52.037 0.086 0.000 0.635 88 A CB -0.728 18.320 19.000 0.080 0.000 0.810 88 A HN 0.555 nan 8.150 nan 0.000 0.445 89 L N -0.639 120.624 121.223 0.066 0.000 2.042 89 L HA -0.174 4.166 4.340 0.000 0.000 0.210 89 L C 2.045 178.906 176.870 -0.017 0.000 1.076 89 L CA 2.391 57.243 54.840 0.021 0.000 0.749 89 L CB -0.868 41.198 42.059 0.012 0.000 0.893 89 L HN 0.515 nan 8.230 nan 0.000 0.432 90 H N -0.983 118.092 119.070 0.010 0.000 2.545 90 H HA 0.111 4.667 4.556 0.000 0.000 0.282 90 H C 1.881 177.218 175.328 0.016 0.000 1.020 90 H CA 1.015 57.071 56.048 0.013 0.000 1.243 90 H CB -0.228 29.542 29.762 0.014 0.000 1.377 90 H HN 0.463 nan 8.280 nan 0.000 0.581 91 G N -1.311 107.549 108.800 0.100 0.000 3.284 91 G HA2 0.313 4.274 3.960 0.000 0.000 0.236 91 G HA3 0.313 4.274 3.960 0.000 0.000 0.236 91 G C 1.141 176.062 174.900 0.035 0.000 1.158 91 G CA 0.268 45.405 45.100 0.061 0.000 0.774 91 G HN 0.577 nan 8.290 nan 0.000 0.545 92 G N -1.014 107.795 108.800 0.015 0.000 2.175 92 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 92 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 92 G C 0.267 175.176 174.900 0.014 0.000 0.982 92 G CA 0.059 45.162 45.100 0.005 0.000 0.641 92 G HN 0.693 nan 8.290 nan 0.000 0.527 93 V N 2.361 122.287 119.914 0.020 0.000 2.415 93 V HA 0.445 4.566 4.120 0.000 0.000 0.267 93 V C 1.614 177.714 176.094 0.009 0.000 1.042 93 V CA 1.167 63.482 62.300 0.025 0.000 1.000 93 V CB 0.863 32.706 31.823 0.033 0.000 1.015 93 V HN 0.661 nan 8.190 nan 0.000 0.478 94 T N 0.160 114.723 114.554 0.016 0.000 2.990 94 T HA 0.140 4.491 4.350 0.000 0.000 0.249 94 T C 0.689 175.399 174.700 0.016 0.000 1.039 94 T CA 0.047 62.153 62.100 0.010 0.000 1.036 94 T CB 0.413 69.291 68.868 0.016 0.000 0.994 94 T HN 0.527 nan 8.240 nan 0.000 0.489 95 T N 2.092 116.666 114.554 0.033 0.000 2.886 95 T HA 0.687 5.037 4.350 0.000 0.000 0.292 95 T C -1.054 173.662 174.700 0.026 0.000 1.012 95 T CA -0.587 61.542 62.100 0.047 0.000 0.982 95 T CB 1.913 70.860 68.868 0.132 0.000 1.018 95 T HN 0.181 nan 8.240 nan 0.000 0.451 96 M N 3.566 123.156 119.600 -0.018 0.000 2.465 96 M HA 0.561 5.041 4.480 0.000 0.000 0.316 96 M C -1.063 175.200 176.300 -0.062 0.000 1.121 96 M CA -1.034 54.234 55.300 -0.053 0.000 0.934 96 M CB 1.872 34.406 32.600 -0.112 0.000 1.692 96 M HN 0.281 nan 8.290 nan 0.000 0.444 97 I N 1.488 121.977 120.570 -0.136 0.000 2.339 97 I HA 0.250 4.420 4.170 0.000 0.000 0.290 97 I C 0.320 176.288 176.117 -0.247 0.000 0.994 97 I CA -0.382 60.756 61.300 -0.269 0.000 1.191 97 I CB 1.349 39.015 38.000 -0.556 0.000 1.343 97 I HN 0.635 nan 8.210 nan 0.000 0.458 98 S N 4.348 119.898 115.700 -0.250 0.000 2.533 98 S HA 0.323 4.793 4.470 0.000 0.000 0.282 98 S C 0.995 175.449 174.600 -0.243 0.000 1.304 98 S CA -0.127 57.944 58.200 -0.215 0.000 1.063 98 S CB 0.719 63.817 63.200 -0.171 0.000 0.881 98 S HN 0.745 nan 8.310 nan 0.000 0.493 99 A N 3.931 126.566 122.820 -0.308 0.000 2.379 99 A HA 0.610 4.930 4.320 0.000 0.000 0.236 99 A C 1.052 178.594 177.584 -0.069 0.000 1.272 99 A CA 0.332 52.147 52.037 -0.371 0.000 0.886 99 A CB -1.110 17.323 19.000 -0.945 0.000 0.962 99 A HN 1.828 nan 8.150 nan 0.000 0.504 100 G N -1.780 107.025 108.800 0.008 0.000 2.497 100 G HA2 0.113 4.073 3.960 0.000 0.000 0.686 100 G HA3 0.113 4.073 3.960 0.000 0.000 0.686 100 G C -0.376 174.614 174.900 0.149 0.000 1.288 100 G CA -0.306 44.837 45.100 0.073 0.000 0.899 100 G HN 0.622 nan 8.290 nan 0.000 0.608 101 S N 2.015 117.752 115.700 0.061 0.000 2.078 101 S HA 0.459 4.930 4.470 0.000 0.000 0.168 101 S C -1.049 173.537 174.600 -0.024 0.000 1.542 101 S CA -0.447 57.792 58.200 0.065 0.000 1.223 101 S CB 1.548 64.827 63.200 0.131 0.000 1.152 101 S HN 0.638 nan 8.310 nan 0.000 0.452 102 P HA -0.096 nan 4.420 nan 0.000 0.223 102 P C 0.388 177.595 177.300 -0.155 0.000 1.151 102 P CA 1.131 64.076 63.100 -0.258 0.000 0.787 102 P CB -0.123 31.300 31.700 -0.461 0.000 0.788 103 H N -2.504 116.585 119.070 0.032 0.000 2.539 103 H HA 0.173 4.730 4.556 0.000 0.000 0.269 103 H C 0.460 175.828 175.328 0.067 0.000 0.980 103 H CA -0.745 55.315 56.048 0.019 0.000 1.152 103 H CB -0.547 29.196 29.762 -0.032 0.000 1.407 103 H HN 0.058 nan 8.280 nan 0.000 0.564 104 F N 4.848 124.847 119.950 0.081 0.000 2.578 104 F HA 0.068 4.595 4.527 0.000 0.000 0.381 104 F C -1.890 173.949 175.800 0.065 0.000 1.069 104 F CA -2.866 55.181 58.000 0.078 0.000 1.231 104 F CB 0.627 39.659 39.000 0.054 0.000 1.086 104 F HN -0.007 nan 8.300 nan 0.000 0.564 105 P HA 0.113 nan 4.420 nan 0.000 0.267 105 P C 0.360 177.678 177.300 0.030 0.000 1.209 105 P CA 0.751 63.770 63.100 -0.135 0.000 0.763 105 P CB 0.572 32.136 31.700 -0.227 0.000 0.816 106 G N 3.067 111.917 108.800 0.084 0.000 2.198 106 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 106 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 106 G C 0.437 175.446 174.900 0.182 0.000 1.025 106 G CA -0.044 45.125 45.100 0.115 0.000 0.769 106 G HN 0.794 nan 8.290 nan 0.000 0.507 107 R N 0.490 121.130 120.500 0.232 0.000 2.584 107 R HA 0.100 4.440 4.340 0.000 0.000 0.315 107 R C -1.840 174.515 176.300 0.091 0.000 0.863 107 R CA -0.350 55.878 56.100 0.213 0.000 1.139 107 R CB 0.064 30.454 30.300 0.151 0.000 0.880 107 R HN 0.152 nan 8.270 nan 0.000 0.413 108 P HA -0.010 nan 4.420 nan 0.000 0.263 108 P C -0.642 176.652 177.300 -0.010 0.000 1.195 108 P CA 0.401 63.505 63.100 0.005 0.000 0.762 108 P CB 0.629 32.309 31.700 -0.032 0.000 0.799 109 K N 0.970 121.368 120.400 -0.003 0.000 2.374 109 K HA 0.076 4.397 4.320 0.000 0.000 0.202 109 K C 0.270 176.863 176.600 -0.012 0.000 1.040 109 K CA -0.079 56.204 56.287 -0.007 0.000 1.085 109 K CB 0.355 32.855 32.500 0.001 0.000 0.873 109 K HN 0.573 nan 8.250 nan 0.000 0.539 110 D N -0.034 120.357 120.400 -0.014 0.000 2.423 110 D HA 0.136 4.776 4.640 0.000 0.000 0.255 110 D C 1.041 177.323 176.300 -0.029 0.000 1.174 110 D CA -0.384 53.606 54.000 -0.016 0.000 1.008 110 D CB 0.766 41.558 40.800 -0.013 0.000 1.101 110 D HN -0.098 nan 8.370 nan 0.000 0.516 111 A N 0.429 123.232 122.820 -0.028 0.000 1.877 111 A HA 0.003 4.323 4.320 0.000 0.000 0.216 111 A C 2.177 179.722 177.584 -0.066 0.000 1.186 111 A CA 2.692 54.702 52.037 -0.046 0.000 0.620 111 A CB -1.371 17.609 19.000 -0.033 0.000 0.822 111 A HN 0.716 nan 8.150 nan 0.000 0.443 112 A N -0.678 122.110 122.820 -0.053 0.000 1.908 112 A HA 0.096 4.416 4.320 0.000 0.000 0.218 112 A C 2.380 179.927 177.584 -0.061 0.000 1.181 112 A CA 2.065 54.068 52.037 -0.056 0.000 0.627 112 A CB -1.294 17.682 19.000 -0.040 0.000 0.818 112 A HN 0.730 nan 8.150 nan 0.000 0.445 113 G N -1.938 106.829 108.800 -0.054 0.000 2.396 113 G HA2 -0.104 3.857 3.960 0.000 0.000 0.214 113 G HA3 -0.104 3.857 3.960 0.000 0.000 0.214 113 G C 1.643 176.492 174.900 -0.085 0.000 1.166 113 G CA 1.551 46.614 45.100 -0.061 0.000 0.793 113 G HN 0.447 nan 8.290 nan 0.000 0.533 114 T N -0.066 114.441 114.554 -0.079 0.000 2.788 114 T HA -0.094 4.257 4.350 0.000 0.000 0.268 114 T C 2.245 176.881 174.700 -0.107 0.000 1.044 114 T CA 1.984 64.030 62.100 -0.090 0.000 1.139 114 T CB -0.235 68.590 68.868 -0.073 0.000 0.867 114 T HN 0.420 nan 8.240 nan 0.000 0.454 115 K N 0.238 120.570 120.400 -0.113 0.000 2.002 115 K HA 0.000 4.320 4.320 0.000 0.000 0.209 115 K C 2.459 179.005 176.600 -0.090 0.000 1.048 115 K CA 1.318 57.534 56.287 -0.118 0.000 0.930 115 K CB -0.491 31.930 32.500 -0.131 0.000 0.714 115 K HN 0.308 nan 8.250 nan 0.000 0.438 116 A N 1.336 124.104 122.820 -0.087 0.000 1.908 116 A HA -0.160 4.160 4.320 0.000 0.000 0.218 116 A C 2.065 179.583 177.584 -0.110 0.000 1.181 116 A CA 1.493 53.481 52.037 -0.081 0.000 0.627 116 A CB -0.645 18.311 19.000 -0.074 0.000 0.818 116 A HN 0.425 nan 8.150 nan 0.000 0.445 117 L N -0.313 120.816 121.223 -0.156 0.000 2.027 117 L HA 0.007 4.348 4.340 0.000 0.000 0.206 117 L C 2.656 179.431 176.870 -0.159 0.000 1.074 117 L CA 2.206 56.902 54.840 -0.241 0.000 0.745 117 L CB -0.968 40.888 42.059 -0.337 0.000 0.898 117 L HN 0.326 nan 8.230 nan 0.000 0.433 118 A N -0.145 122.614 122.820 -0.102 0.000 1.908 118 A HA -0.205 4.116 4.320 0.000 0.000 0.218 118 A C 2.295 179.870 177.584 -0.015 0.000 1.181 118 A CA 2.202 54.211 52.037 -0.046 0.000 0.627 118 A CB -0.938 18.049 19.000 -0.023 0.000 0.818 118 A HN 0.525 nan 8.150 nan 0.000 0.445 119 I N -0.539 120.021 120.570 -0.017 0.000 2.226 119 I HA -0.243 3.928 4.170 0.000 0.000 0.245 119 I C 2.635 178.754 176.117 0.004 0.000 1.100 119 I CA 1.781 63.088 61.300 0.012 0.000 1.374 119 I CB -0.662 37.341 38.000 0.005 0.000 1.057 119 I HN 0.274 nan 8.210 nan 0.000 0.413 120 T N 1.365 115.898 114.554 -0.035 0.000 2.652 120 T HA -0.154 4.196 4.350 0.000 0.000 0.267 120 T C 1.935 176.612 174.700 -0.038 0.000 1.039 120 T CA 1.394 63.468 62.100 -0.044 0.000 1.153 120 T CB -0.362 68.455 68.868 -0.084 0.000 0.863 120 T HN 0.240 nan 8.240 nan 0.000 0.428 121 L N 0.658 121.862 121.223 -0.032 0.000 2.093 121 L HA -0.073 4.267 4.340 0.000 0.000 0.208 121 L C 2.900 179.808 176.870 0.062 0.000 1.085 121 L CA 0.938 55.797 54.840 0.032 0.000 0.755 121 L CB -0.655 41.468 42.059 0.107 0.000 0.904 121 L HN 0.280 nan 8.230 nan 0.000 0.435 122 S N 0.203 115.914 115.700 0.018 0.000 2.353 122 S HA -0.223 4.247 4.470 0.000 0.000 0.222 122 S C 2.030 176.618 174.600 -0.020 0.000 1.035 122 S CA 1.592 59.773 58.200 -0.030 0.000 1.025 122 S CB -0.010 63.242 63.200 0.086 0.000 0.902 122 S HN 0.321 nan 8.310 nan 0.000 0.440 123 K N 0.845 121.289 120.400 0.075 0.000 2.057 123 K HA -0.072 4.248 4.320 0.000 0.000 0.207 123 K C 2.635 179.267 176.600 0.054 0.000 1.049 123 K CA 1.610 57.967 56.287 0.117 0.000 0.931 123 K CB -0.340 32.210 32.500 0.083 0.000 0.714 123 K HN 0.595 nan 8.250 nan 0.000 0.440 124 S N 0.250 115.927 115.700 -0.039 0.000 2.368 124 S HA -0.169 4.301 4.470 0.000 0.000 0.224 124 S C 1.999 176.496 174.600 -0.172 0.000 1.029 124 S CA 0.889 59.013 58.200 -0.128 0.000 0.988 124 S CB -0.601 62.466 63.200 -0.222 0.000 0.838 124 S HN 0.240 nan 8.310 nan 0.000 0.462 125 Y N 0.603 120.841 120.300 -0.105 0.000 2.293 125 Y HA 0.076 4.626 4.550 0.000 0.000 0.291 125 Y C 2.188 178.023 175.900 -0.108 0.000 1.137 125 Y CA 0.745 58.752 58.100 -0.154 0.000 1.202 125 Y CB -0.683 37.623 38.460 -0.257 0.000 0.990 125 Y HN 0.263 nan 8.280 nan 0.000 0.537 126 Y N -0.503 119.883 120.300 0.143 0.000 2.373 126 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 126 Y C 2.026 177.956 175.900 0.051 0.000 1.129 126 Y CA 0.442 58.594 58.100 0.087 0.000 1.226 126 Y CB -0.718 37.800 38.460 0.097 0.000 1.000 126 Y HN 0.132 nan 8.280 nan 0.000 0.549 127 N N 0.063 118.864 118.700 0.168 0.000 2.216 127 N HA 0.038 4.779 4.740 0.000 0.000 0.183 127 N C 0.227 175.773 175.510 0.060 0.000 1.017 127 N CA 1.132 54.236 53.050 0.089 0.000 0.861 127 N CB -0.031 38.483 38.487 0.045 0.000 0.986 127 N HN 0.147 nan 8.380 nan 0.000 0.428 128 A N 0.516 123.365 122.820 0.048 0.000 2.569 128 A HA 0.452 4.772 4.320 0.000 0.000 0.282 128 A C -0.614 177.010 177.584 0.067 0.000 1.165 128 A CA -0.661 51.396 52.037 0.033 0.000 0.747 128 A CB 0.735 19.729 19.000 -0.010 0.000 1.215 128 A HN 0.032 nan 8.150 nan 0.000 0.431 129 R N 2.770 123.314 120.500 0.074 0.000 2.288 129 R HA 0.313 4.653 4.340 0.000 0.000 0.330 129 R C -2.571 173.761 176.300 0.054 0.000 1.069 129 R CA -1.404 54.742 56.100 0.076 0.000 0.941 129 R CB 0.299 30.630 30.300 0.052 0.000 0.998 129 R HN 0.399 nan 8.270 nan 0.000 0.452 130 P HA -0.023 nan 4.420 nan 0.000 0.266 130 P C 0.046 177.346 177.300 0.001 0.000 1.215 130 P CA 0.437 63.554 63.100 0.028 0.000 0.763 130 P CB 1.036 32.748 31.700 0.020 0.000 0.806 131 A N 3.892 126.718 122.820 0.009 0.000 2.829 131 A HA -0.109 4.211 4.320 0.000 0.000 0.267 131 A C 1.589 179.180 177.584 0.011 0.000 1.370 131 A CA 1.717 53.764 52.037 0.016 0.000 0.900 131 A CB -2.341 16.673 19.000 0.023 0.000 1.044 131 A HN 1.038 nan 8.150 nan 0.000 0.691 132 G N -3.814 104.992 108.800 0.011 0.000 2.194 132 G HA2 -0.007 3.953 3.960 0.000 0.000 0.236 132 G HA3 -0.007 3.953 3.960 0.000 0.000 0.236 132 G C 0.453 175.355 174.900 0.003 0.000 0.987 132 G CA 0.379 45.485 45.100 0.010 0.000 0.635 132 G HN 1.766 nan 8.290 nan 0.000 0.520 133 V N 1.481 121.390 119.914 -0.009 0.000 2.585 133 V HA 0.225 4.345 4.120 0.000 0.000 0.296 133 V C 1.009 177.081 176.094 -0.037 0.000 1.035 133 V CA 0.379 62.663 62.300 -0.027 0.000 1.084 133 V CB 1.214 33.005 31.823 -0.053 0.000 0.953 133 V HN 0.329 nan 8.190 nan 0.000 0.483 134 K N 4.105 124.478 120.400 -0.045 0.000 2.220 134 K HA 0.312 4.632 4.320 0.000 0.000 0.283 134 K C -0.727 175.730 176.600 -0.237 0.000 1.098 134 K CA -0.160 56.070 56.287 -0.095 0.000 0.928 134 K CB 0.575 33.052 32.500 -0.038 0.000 1.214 134 K HN 0.477 nan 8.250 nan 0.000 0.442 135 V N 3.891 123.643 119.914 -0.269 0.000 2.383 135 V HA 0.085 4.205 4.120 0.000 0.000 0.275 135 V C -0.236 175.544 176.094 -0.524 0.000 1.036 135 V CA -0.850 61.209 62.300 -0.402 0.000 0.889 135 V CB 0.619 32.109 31.823 -0.555 0.000 0.985 135 V HN 0.658 nan 8.190 nan 0.000 0.459 136 H N 3.445 122.406 119.070 -0.182 0.000 2.914 136 H HA 0.376 4.932 4.556 0.000 0.000 0.264 136 H C 1.166 176.288 175.328 -0.343 0.000 1.433 136 H CA 0.213 56.151 56.048 -0.184 0.000 1.342 136 H CB 0.833 30.592 29.762 -0.005 0.000 1.582 136 H HN 0.800 nan 8.280 nan 0.000 0.525 137 G N 2.055 110.658 108.800 -0.329 0.000 2.838 137 G HA2 0.034 3.994 3.960 0.000 0.000 0.210 137 G HA3 0.034 3.994 3.960 0.000 0.000 0.210 137 G C 0.917 175.778 174.900 -0.066 0.000 1.153 137 G CA 0.107 45.054 45.100 -0.256 0.000 0.778 137 G HN 0.618 nan 8.290 nan 0.000 0.539 138 G N 0.420 109.164 108.800 -0.094 0.000 2.800 138 G HA2 0.550 4.510 3.960 0.000 0.000 0.340 138 G HA3 0.550 4.510 3.960 0.000 0.000 0.340 138 G C -0.368 174.490 174.900 -0.071 0.000 1.089 138 G CA 0.198 45.274 45.100 -0.041 0.000 1.144 138 G HN 0.454 nan 8.290 nan 0.000 0.461 139 A N 2.960 125.743 122.820 -0.062 0.000 2.316 139 A HA 0.594 4.914 4.320 0.000 0.000 0.324 139 A C 0.078 177.659 177.584 -0.005 0.000 1.375 139 A CA -0.571 51.435 52.037 -0.052 0.000 0.882 139 A CB 1.185 20.129 19.000 -0.094 0.000 1.152 139 A HN 0.959 nan 8.150 nan 0.000 0.512 140 V N 4.721 124.655 119.914 0.034 0.000 2.585 140 V HA 0.203 4.324 4.120 0.000 0.000 0.296 140 V C 0.151 176.244 176.094 -0.002 0.000 1.035 140 V CA 0.193 62.494 62.300 0.002 0.000 1.084 140 V CB 0.301 32.108 31.823 -0.026 0.000 0.953 140 V HN 0.633 nan 8.190 nan 0.000 0.483 141 I N 7.521 128.078 120.570 -0.021 0.000 2.325 141 I HA 0.254 4.425 4.170 0.000 0.000 0.291 141 I C 0.171 176.279 176.117 -0.014 0.000 1.019 141 I CA -0.268 61.025 61.300 -0.012 0.000 1.302 141 I CB 1.095 39.083 38.000 -0.019 0.000 1.401 141 I HN 0.479 nan 8.210 nan 0.000 0.485 142 L N 7.331 128.559 121.223 0.009 0.000 2.455 142 L HA 0.158 4.498 4.340 0.000 0.000 0.272 142 L C 0.181 177.059 176.870 0.013 0.000 1.174 142 L CA 0.239 55.096 54.840 0.028 0.000 0.869 142 L CB -0.020 42.070 42.059 0.053 0.000 1.130 142 L HN 0.552 nan 8.230 nan 0.000 0.474 143 E N 3.292 123.500 120.200 0.014 0.000 2.317 143 E HA 0.333 4.684 4.350 0.000 0.000 0.270 143 E C -0.965 175.653 176.600 0.030 0.000 0.885 143 E CA -1.014 55.392 56.400 0.010 0.000 0.760 143 E CB 2.171 31.866 29.700 -0.008 0.000 1.227 143 E HN 0.364 nan 8.360 nan 0.000 0.434 144 K N 0.118 120.534 120.400 0.027 0.000 2.484 144 K HA 0.230 4.550 4.320 0.000 0.000 0.280 144 K C 0.886 177.512 176.600 0.043 0.000 1.013 144 K CA 1.159 57.469 56.287 0.040 0.000 1.029 144 K CB 0.235 32.751 32.500 0.027 0.000 0.902 144 K HN 0.862 nan 8.250 nan 0.000 0.481 145 G N 2.173 111.014 108.800 0.069 0.000 2.253 145 G HA2 -0.215 3.745 3.960 0.000 0.000 0.209 145 G HA3 -0.215 3.745 3.960 0.000 0.000 0.209 145 G C 0.084 175.024 174.900 0.066 0.000 0.997 145 G CA -0.638 44.496 45.100 0.058 0.000 0.640 145 G HN 0.442 nan 8.290 nan 0.000 0.496 146 L N 2.333 123.615 121.223 0.098 0.000 2.456 146 L HA 0.534 4.874 4.340 0.000 0.000 0.272 146 L C 1.304 178.301 176.870 0.212 0.000 1.189 146 L CA 0.764 55.662 54.840 0.097 0.000 0.846 146 L CB 0.992 43.113 42.059 0.104 0.000 1.111 146 L HN 0.473 nan 8.230 nan 0.000 0.475 147 T N -2.472 112.090 114.554 0.013 0.000 2.926 147 T HA 0.212 4.562 4.350 0.000 0.000 0.289 147 T C 0.659 175.033 174.700 -0.542 0.000 1.054 147 T CA -0.816 61.094 62.100 -0.317 0.000 1.015 147 T CB 1.724 70.435 68.868 -0.262 0.000 1.167 147 T HN 0.686 nan 8.240 nan 0.000 0.526 148 E N 0.021 119.387 120.200 -1.389 0.000 2.130 148 E HA -0.259 4.091 4.350 0.000 0.000 0.196 148 E C 1.696 178.084 176.600 -0.355 0.000 0.998 148 E CA 1.595 57.381 56.400 -1.024 0.000 0.806 148 E CB -0.048 28.903 29.700 -1.250 0.000 0.738 148 E HN 0.740 nan 8.360 nan 0.000 0.459 149 E N 0.869 120.875 120.200 -0.323 0.000 2.110 149 E HA -0.185 4.165 4.350 0.000 0.000 0.193 149 E C 1.516 178.025 176.600 -0.152 0.000 0.988 149 E CA 1.547 57.826 56.400 -0.201 0.000 0.804 149 E CB -0.110 29.493 29.700 -0.162 0.000 0.745 149 E HN 0.315 nan 8.360 nan 0.000 0.458 150 D N -0.681 119.621 120.400 -0.162 0.000 2.149 150 D HA -0.171 4.470 4.640 0.000 0.000 0.198 150 D C 1.653 177.811 176.300 -0.237 0.000 0.990 150 D CA 0.927 54.804 54.000 -0.205 0.000 0.839 150 D CB -0.304 40.330 40.800 -0.277 0.000 0.948 150 D HN 0.276 nan 8.370 nan 0.000 0.460 151 F N 0.747 120.612 119.950 -0.143 0.000 2.186 151 F HA 0.001 4.528 4.527 0.000 0.000 0.299 151 F C 2.430 178.226 175.800 -0.006 0.000 1.090 151 F CA 0.390 58.332 58.000 -0.098 0.000 1.307 151 F CB -0.352 38.541 39.000 -0.178 0.000 1.019 151 F HN -0.090 nan 8.300 nan 0.000 0.489 152 I N -0.129 120.392 120.570 -0.081 0.000 2.179 152 I HA -0.285 3.886 4.170 0.000 0.000 0.242 152 I C 2.539 178.649 176.117 -0.012 0.000 1.088 152 I CA 1.596 62.791 61.300 -0.175 0.000 1.357 152 I CB -0.487 37.344 38.000 -0.280 0.000 1.051 152 I HN 0.184 nan 8.210 nan 0.000 0.409 153 E N 1.100 121.286 120.200 -0.023 0.000 2.051 153 E HA -0.243 4.107 4.350 0.000 0.000 0.192 153 E C 2.400 179.028 176.600 0.046 0.000 0.991 153 E CA 1.406 57.803 56.400 -0.004 0.000 0.799 153 E CB -0.024 29.653 29.700 -0.039 0.000 0.748 153 E HN 0.404 nan 8.360 nan 0.000 0.449 154 M N 0.220 119.870 119.600 0.083 0.000 2.117 154 M HA -0.173 4.307 4.480 0.000 0.000 0.262 154 M C 2.417 178.843 176.300 0.209 0.000 1.065 154 M CA 1.351 56.748 55.300 0.162 0.000 1.114 154 M CB -0.227 32.511 32.600 0.230 0.000 1.361 154 M HN -0.089 nan 8.290 nan 0.000 0.408 155 K N 1.004 121.567 120.400 0.272 0.000 2.063 155 K HA -0.168 4.152 4.320 0.000 0.000 0.208 155 K C 1.818 178.470 176.600 0.088 0.000 1.048 155 K CA 1.584 57.953 56.287 0.138 0.000 0.928 155 K CB -0.274 32.352 32.500 0.210 0.000 0.713 155 K HN 0.161 nan 8.250 nan 0.000 0.442 156 K N 0.194 120.642 120.400 0.080 0.000 2.152 156 K HA -0.128 4.192 4.320 0.000 0.000 0.206 156 K C 0.692 177.324 176.600 0.054 0.000 1.048 156 K CA 1.449 57.767 56.287 0.051 0.000 0.933 156 K CB 0.119 32.639 32.500 0.034 0.000 0.721 156 K HN 0.068 nan 8.250 nan 0.000 0.447 157 E N -0.803 119.439 120.200 0.070 0.000 2.437 157 E HA 0.076 4.426 4.350 0.000 0.000 0.189 157 E C 0.761 177.432 176.600 0.119 0.000 1.054 157 E CA 0.627 57.073 56.400 0.077 0.000 0.874 157 E CB 0.947 30.684 29.700 0.063 0.000 1.011 157 E HN 0.573 nan 8.360 nan 0.000 0.474 158 G N 0.440 109.317 108.800 0.129 0.000 2.176 158 G HA2 -0.267 3.694 3.960 0.000 0.000 0.232 158 G HA3 -0.267 3.694 3.960 0.000 0.000 0.232 158 G C 0.415 175.512 174.900 0.329 0.000 0.986 158 G CA 0.178 45.399 45.100 0.202 0.000 0.643 158 G HN 0.176 nan 8.290 nan 0.000 0.522 159 V N 1.811 121.856 119.914 0.218 0.000 2.530 159 V HA 0.546 4.667 4.120 0.000 0.000 0.282 159 V C 1.091 177.163 176.094 -0.036 0.000 1.048 159 V CA 0.746 63.153 62.300 0.177 0.000 0.997 159 V CB 0.710 32.647 31.823 0.191 0.000 0.987 159 V HN 0.680 nan 8.190 nan 0.000 0.477 160 W N 4.658 125.794 121.300 -0.273 0.000 1.762 160 W HA 0.514 5.174 4.660 0.000 0.000 0.260 160 W C -0.938 175.496 176.519 -0.141 0.000 0.846 160 W CA -0.485 56.504 57.345 -0.593 0.000 1.326 160 W CB -0.211 29.077 29.460 -0.286 0.000 1.010 160 W HN 0.316 nan 8.180 nan 0.000 0.482 161 I N 1.937 122.407 120.570 -0.167 0.000 2.498 161 I HA 0.374 4.545 4.170 0.000 0.000 0.290 161 I C -0.464 175.791 176.117 0.231 0.000 1.032 161 I CA -1.124 60.145 61.300 -0.051 0.000 1.073 161 I CB 2.471 40.219 38.000 -0.421 0.000 1.251 161 I HN -0.392 nan 8.210 nan 0.000 0.426 162 V N 5.058 125.111 119.914 0.232 0.000 2.364 162 V HA 0.439 4.559 4.120 0.000 0.000 0.272 162 V C 0.902 177.021 176.094 0.041 0.000 1.036 162 V CA -0.409 61.972 62.300 0.137 0.000 0.880 162 V CB 1.072 32.953 31.823 0.095 0.000 0.991 162 V HN 0.921 nan 8.190 nan 0.000 0.460 163 G N 3.461 112.270 108.800 0.015 0.000 2.651 163 G HA2 0.227 4.187 3.960 0.000 0.000 0.260 163 G HA3 0.227 4.187 3.960 0.000 0.000 0.260 163 G C -0.057 174.840 174.900 -0.005 0.000 1.216 163 G CA -0.560 44.530 45.100 -0.017 0.000 0.913 163 G HN 0.766 nan 8.290 nan 0.000 0.535 164 E N -0.604 119.594 120.200 -0.002 0.000 2.905 164 E HA 0.011 4.361 4.350 0.000 0.000 0.240 164 E C 0.176 176.801 176.600 0.041 0.000 0.990 164 E CA -0.161 56.258 56.400 0.032 0.000 0.954 164 E CB 0.412 30.188 29.700 0.127 0.000 0.908 164 E HN 0.097 nan 8.360 nan 0.000 0.532 165 V N 3.400 123.328 119.914 0.024 0.000 2.557 165 V HA 0.108 4.228 4.120 0.000 0.000 0.301 165 V C 1.465 177.588 176.094 0.048 0.000 1.026 165 V CA 1.755 64.066 62.300 0.019 0.000 1.137 165 V CB 0.505 32.325 31.823 -0.006 0.000 0.917 165 V HN 1.079 nan 8.190 nan 0.000 0.484 166 G N 3.617 112.429 108.800 0.020 0.000 2.255 166 G HA2 -0.203 3.757 3.960 0.000 0.000 0.196 166 G HA3 -0.203 3.757 3.960 0.000 0.000 0.196 166 G C 0.588 175.456 174.900 -0.054 0.000 0.998 166 G CA 0.152 45.250 45.100 -0.003 0.000 0.656 166 G HN 0.567 nan 8.290 nan 0.000 0.490 167 L N 0.937 122.140 121.223 -0.034 0.000 2.201 167 L HA 0.294 4.635 4.340 0.000 0.000 0.212 167 L C 2.098 178.939 176.870 -0.047 0.000 1.105 167 L CA 1.438 56.245 54.840 -0.055 0.000 0.775 167 L CB -0.399 41.640 42.059 -0.034 0.000 0.913 167 L HN 0.461 nan 8.230 nan 0.000 0.440 168 G N -1.441 107.342 108.800 -0.028 0.000 2.857 168 G HA2 0.244 4.204 3.960 0.000 0.000 0.217 168 G HA3 0.244 4.204 3.960 0.000 0.000 0.217 168 G C 0.897 175.787 174.900 -0.016 0.000 1.357 168 G CA 0.516 45.603 45.100 -0.021 0.000 1.033 168 G HN 0.128 nan 8.290 nan 0.000 0.571 169 T N -1.269 113.280 114.554 -0.009 0.000 3.035 169 T HA 0.064 4.414 4.350 0.000 0.000 0.268 169 T C 1.037 175.736 174.700 -0.002 0.000 1.109 169 T CA 0.425 62.522 62.100 -0.005 0.000 1.119 169 T CB -0.054 68.814 68.868 0.000 0.000 0.900 169 T HN 0.086 nan 8.240 nan 0.000 0.503 170 I N 2.401 122.971 120.570 -0.000 0.000 2.347 170 I HA 0.327 4.497 4.170 0.000 0.000 0.294 170 I C 0.838 176.952 176.117 -0.005 0.000 1.090 170 I CA 0.135 61.435 61.300 -0.001 0.000 1.314 170 I CB 0.848 38.851 38.000 0.006 0.000 1.423 170 I HN 0.301 nan 8.210 nan 0.000 0.503 171 K N 3.230 123.627 120.400 -0.005 0.000 2.485 171 K HA 0.103 4.423 4.320 0.000 0.000 0.200 171 K C 0.807 177.408 176.600 0.003 0.000 1.352 171 K CA -0.278 56.009 56.287 -0.000 0.000 0.953 171 K CB 0.413 32.911 32.500 -0.003 0.000 1.387 171 K HN 0.406 nan 8.250 nan 0.000 0.512 172 N N 2.610 121.308 118.700 -0.003 0.000 2.497 172 N HA 0.033 4.773 4.740 0.000 0.000 0.268 172 N C -2.182 173.319 175.510 -0.015 0.000 1.171 172 N CA -1.234 51.814 53.050 -0.004 0.000 0.948 172 N CB 1.360 39.843 38.487 -0.007 0.000 1.069 172 N HN -0.160 nan 8.380 nan 0.000 0.460 173 P HA -0.144 nan 4.420 nan 0.000 0.217 173 P C 0.892 178.167 177.300 -0.043 0.000 1.148 173 P CA 1.157 64.243 63.100 -0.024 0.000 0.828 173 P CB 0.314 32.010 31.700 -0.007 0.000 0.783 174 E N -0.625 119.553 120.200 -0.035 0.000 2.110 174 E HA -0.197 4.153 4.350 0.000 0.000 0.193 174 E C 1.269 177.830 176.600 -0.066 0.000 0.988 174 E CA 1.124 57.497 56.400 -0.046 0.000 0.804 174 E CB -0.177 29.505 29.700 -0.030 0.000 0.745 174 E HN 0.240 nan 8.360 nan 0.000 0.458 175 D N -0.336 120.031 120.400 -0.055 0.000 2.162 175 D HA -0.054 4.587 4.640 0.000 0.000 0.203 175 D C 1.735 177.977 176.300 -0.097 0.000 0.967 175 D CA 1.008 54.971 54.000 -0.063 0.000 0.840 175 D CB -0.102 40.679 40.800 -0.032 0.000 0.972 175 D HN 0.200 nan 8.370 nan 0.000 0.482 176 A N 1.414 124.181 122.820 -0.088 0.000 1.897 176 A HA 0.057 4.377 4.320 0.000 0.000 0.215 176 A C 2.340 179.816 177.584 -0.180 0.000 1.181 176 A CA 1.832 53.804 52.037 -0.108 0.000 0.620 176 A CB -0.700 18.256 19.000 -0.073 0.000 0.821 176 A HN 0.197 nan 8.150 nan 0.000 0.443 177 A N 0.557 123.277 122.820 -0.166 0.000 1.903 177 A HA -0.130 4.190 4.320 0.000 0.000 0.219 177 A C 0.260 177.656 177.584 -0.314 0.000 1.191 177 A CA 2.174 54.095 52.037 -0.193 0.000 0.638 177 A CB -1.845 17.075 19.000 -0.133 0.000 0.823 177 A HN 0.459 nan 8.150 nan 0.000 0.451 178 P HA -0.134 nan 4.420 nan 0.000 0.217 178 P C 1.665 178.303 177.300 -1.103 0.000 1.150 178 P CA 1.372 64.055 63.100 -0.697 0.000 0.832 178 P CB -0.181 31.124 31.700 -0.658 0.000 0.787 179 M N -1.428 117.704 119.600 -0.781 0.000 2.156 179 M HA -0.101 4.379 4.480 0.000 0.000 0.264 179 M C 1.947 177.888 176.300 -0.598 0.000 1.067 179 M CA 1.435 56.380 55.300 -0.593 0.000 1.131 179 M CB -0.825 31.703 32.600 -0.120 0.000 1.368 179 M HN -0.214 nan 8.290 nan 0.000 0.416 180 V N 0.601 120.236 119.914 -0.464 0.000 2.407 180 V HA -0.254 3.867 4.120 0.000 0.000 0.248 180 V C 1.994 177.788 176.094 -0.500 0.000 1.055 180 V CA 1.844 63.851 62.300 -0.489 0.000 1.049 180 V CB -0.780 30.821 31.823 -0.369 0.000 0.662 180 V HN 0.482 nan 8.190 nan 0.000 0.455 181 E N -0.719 119.243 120.200 -0.397 0.000 2.038 181 E HA -0.246 4.105 4.350 0.000 0.000 0.195 181 E C 2.149 178.641 176.600 -0.181 0.000 1.000 181 E CA 1.853 58.101 56.400 -0.254 0.000 0.803 181 E CB -0.205 29.316 29.700 -0.297 0.000 0.750 181 E HN 0.648 nan 8.360 nan 0.000 0.448 182 W N 0.416 121.511 121.300 -0.342 0.000 2.338 182 W HA -0.105 4.555 4.660 0.000 0.000 0.304 182 W C 2.487 178.731 176.519 -0.458 0.000 1.212 182 W CA 0.968 58.093 57.345 -0.367 0.000 1.264 182 W CB -1.179 27.979 29.460 -0.504 0.000 1.142 182 W HN 0.145 nan 8.180 nan 0.000 0.512 183 A N -0.193 122.239 122.820 -0.646 0.000 1.877 183 A HA -0.228 4.093 4.320 0.000 0.000 0.216 183 A C 1.747 179.375 177.584 0.074 0.000 1.186 183 A CA 2.015 53.719 52.037 -0.554 0.000 0.620 183 A CB -1.428 17.162 19.000 -0.684 0.000 0.822 183 A HN 0.453 nan 8.150 nan 0.000 0.443 184 H N -1.141 117.926 119.070 -0.005 0.000 2.423 184 H HA -0.065 4.491 4.556 0.000 0.000 0.297 184 H C 2.145 177.493 175.328 0.033 0.000 1.075 184 H CA 1.310 57.383 56.048 0.042 0.000 1.342 184 H CB 0.091 29.833 29.762 -0.033 0.000 1.395 184 H HN 0.497 nan 8.280 nan 0.000 0.530 185 K N 0.337 120.789 120.400 0.087 0.000 2.147 185 K HA -0.134 4.187 4.320 0.000 0.000 0.205 185 K C 0.415 176.880 176.600 -0.225 0.000 1.049 185 K CA 1.174 57.392 56.287 -0.116 0.000 0.936 185 K CB 0.251 32.618 32.500 -0.221 0.000 0.722 185 K HN 0.474 nan 8.250 nan 0.000 0.446 186 H N -1.318 117.908 119.070 0.260 0.000 2.467 186 H HA 0.187 4.744 4.556 0.000 0.000 0.275 186 H C 0.427 175.987 175.328 0.387 0.000 1.131 186 H CA 0.456 56.697 56.048 0.322 0.000 0.989 186 H CB 0.956 30.953 29.762 0.391 0.000 1.696 186 H HN 0.472 nan 8.280 nan 0.000 0.574 187 G N 0.896 109.913 108.800 0.363 0.000 2.147 187 G HA2 -0.277 3.684 3.960 0.000 0.000 0.244 187 G HA3 -0.277 3.684 3.960 0.000 0.000 0.244 187 G C -0.234 174.833 174.900 0.278 0.000 1.005 187 G CA -0.268 44.979 45.100 0.245 0.000 0.713 187 G HN 0.202 nan 8.290 nan 0.000 0.515 188 F N 0.700 120.825 119.950 0.291 0.000 2.375 188 F HA 0.604 5.131 4.527 0.000 0.000 0.333 188 F C 0.907 176.877 175.800 0.284 0.000 1.104 188 F CA -0.578 57.604 58.000 0.303 0.000 1.149 188 F CB 1.085 40.220 39.000 0.224 0.000 1.190 188 F HN -0.215 nan 8.300 nan 0.000 0.533 189 K N 2.236 122.883 120.400 0.413 0.000 2.156 189 K HA 0.586 4.906 4.320 0.000 0.000 0.271 189 K C -0.997 175.701 176.600 0.163 0.000 0.995 189 K CA -0.561 55.867 56.287 0.234 0.000 0.890 189 K CB 1.977 34.550 32.500 0.122 0.000 1.073 189 K HN 0.321 nan 8.250 nan 0.000 0.454 190 V N 3.419 123.380 119.914 0.078 0.000 2.487 190 V HA 0.283 4.404 4.120 0.000 0.000 0.298 190 V C -0.166 175.904 176.094 -0.041 0.000 1.028 190 V CA -0.910 61.386 62.300 -0.007 0.000 0.860 190 V CB 1.704 33.434 31.823 -0.155 0.000 0.991 190 V HN 0.633 nan 8.190 nan 0.000 0.427 191 Q N 3.703 123.488 119.800 -0.026 0.000 2.226 191 Q HA 0.767 5.107 4.340 0.000 0.000 0.256 191 Q C -0.635 175.335 176.000 -0.050 0.000 0.962 191 Q CA -0.535 55.243 55.803 -0.041 0.000 0.887 191 Q CB 2.666 31.375 28.738 -0.048 0.000 1.282 191 Q HN 0.737 nan 8.270 nan 0.000 0.449 192 M N 1.484 121.052 119.600 -0.053 0.000 2.224 192 M HA 0.245 4.725 4.480 0.000 0.000 0.281 192 M C -1.570 174.711 176.300 -0.032 0.000 1.025 192 M CA -0.702 54.583 55.300 -0.024 0.000 0.954 192 M CB 1.408 33.989 32.600 -0.031 0.000 1.639 192 M HN 0.823 nan 8.290 nan 0.000 0.461 193 H N 3.161 122.198 119.070 -0.056 0.000 3.046 193 H HA 0.234 4.790 4.556 0.000 0.000 0.303 193 H C -1.182 174.159 175.328 0.023 0.000 1.002 193 H CA 1.333 57.351 56.048 -0.050 0.000 1.460 193 H CB 0.595 30.424 29.762 0.112 0.000 1.493 193 H HN 0.628 nan 8.280 nan 0.000 0.559 194 T N 4.734 119.079 114.554 -0.349 0.000 2.934 194 T HA 0.575 4.926 4.350 0.000 0.000 0.328 194 T C 0.014 174.708 174.700 -0.011 0.000 1.068 194 T CA -0.086 61.963 62.100 -0.086 0.000 1.018 194 T CB 0.941 69.792 68.868 -0.029 0.000 1.009 194 T HN 0.985 nan 8.240 nan 0.000 0.471 195 G N 1.559 110.365 108.800 0.010 0.000 2.351 195 G HA2 0.496 4.456 3.960 0.000 0.000 0.279 195 G HA3 0.496 4.456 3.960 0.000 0.000 0.279 195 G C -0.225 174.754 174.900 0.131 0.000 1.297 195 G CA -0.357 44.764 45.100 0.035 0.000 0.886 195 G HN 0.747 nan 8.290 nan 0.000 0.493 196 G N -0.243 108.620 108.800 0.105 0.000 2.432 196 G HA2 0.581 4.542 3.960 0.000 0.000 0.239 196 G HA3 0.581 4.542 3.960 0.000 0.000 0.239 196 G C 0.617 175.651 174.900 0.223 0.000 1.291 196 G CA 1.419 46.592 45.100 0.121 0.000 0.863 196 G HN 1.617 nan 8.290 nan 0.000 0.560 197 T N -1.798 112.839 114.554 0.138 0.000 2.841 197 T HA 0.548 4.899 4.350 0.000 0.000 0.276 197 T C 0.887 175.603 174.700 0.026 0.000 1.003 197 T CA -0.395 61.752 62.100 0.079 0.000 0.995 197 T CB 1.789 70.688 68.868 0.052 0.000 1.260 197 T HN 0.184 nan 8.240 nan 0.000 0.581 198 S N -0.251 115.442 115.700 -0.011 0.000 2.572 198 S HA 0.349 4.820 4.470 0.000 0.000 0.228 198 S C -0.157 174.439 174.600 -0.007 0.000 0.963 198 S CA -0.405 57.789 58.200 -0.010 0.000 0.939 198 S CB -0.655 62.531 63.200 -0.023 0.000 0.804 198 S HN 0.522 nan 8.310 nan 0.000 0.480 199 I N 2.451 123.020 120.570 -0.001 0.000 2.328 199 I HA 0.311 4.481 4.170 0.000 0.000 0.287 199 I C -1.887 174.235 176.117 0.007 0.000 1.012 199 I CA -2.171 59.130 61.300 0.001 0.000 1.195 199 I CB 1.461 39.461 38.000 0.001 0.000 1.350 199 I HN -0.107 nan 8.210 nan 0.000 0.464 200 P HA -0.150 nan 4.420 nan 0.000 0.216 200 P C 1.631 178.936 177.300 0.008 0.000 1.150 200 P CA 1.115 64.219 63.100 0.006 0.000 0.843 200 P CB 0.266 31.968 31.700 0.004 0.000 0.787 201 G N -0.349 108.455 108.800 0.007 0.000 2.453 201 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 201 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 201 G C 0.482 175.388 174.900 0.011 0.000 1.201 201 G CA 1.004 46.108 45.100 0.007 0.000 0.784 201 G HN 0.450 nan 8.290 nan 0.000 0.545 202 S N 0.004 115.712 115.700 0.014 0.000 2.426 202 S HA 0.480 4.950 4.470 0.000 0.000 0.236 202 S C 0.750 175.367 174.600 0.028 0.000 1.368 202 S CA 0.243 58.455 58.200 0.020 0.000 1.154 202 S CB 1.397 64.610 63.200 0.021 0.000 1.037 202 S HN 0.424 nan 8.310 nan 0.000 0.481 203 S N 1.128 116.845 115.700 0.029 0.000 2.558 203 S HA 0.167 4.637 4.470 0.000 0.000 0.217 203 S C 0.743 175.376 174.600 0.054 0.000 0.975 203 S CA 0.207 58.428 58.200 0.035 0.000 0.912 203 S CB -0.020 63.195 63.200 0.025 0.000 0.776 203 S HN 0.737 nan 8.310 nan 0.000 0.526 204 T N 0.241 114.829 114.554 0.058 0.000 2.804 204 T HA 0.634 4.985 4.350 0.000 0.000 0.290 204 T C -1.789 172.961 174.700 0.083 0.000 1.099 204 T CA -0.546 61.598 62.100 0.073 0.000 1.011 204 T CB 1.776 70.673 68.868 0.049 0.000 1.291 204 T HN -0.005 nan 8.240 nan 0.000 0.523 205 V N 2.561 122.528 119.914 0.088 0.000 2.540 205 V HA 0.629 4.749 4.120 0.000 0.000 0.302 205 V C 0.526 176.656 176.094 0.060 0.000 1.035 205 V CA -0.704 61.647 62.300 0.084 0.000 0.873 205 V CB 1.620 33.510 31.823 0.111 0.000 0.992 205 V HN 1.132 nan 8.190 nan 0.000 0.428 206 T N 1.528 116.113 114.554 0.052 0.000 2.936 206 T HA 0.661 5.011 4.350 0.000 0.000 0.282 206 T C 1.280 176.009 174.700 0.047 0.000 1.003 206 T CA 0.087 62.212 62.100 0.042 0.000 1.005 206 T CB 1.902 70.790 68.868 0.032 0.000 1.097 206 T HN 0.763 nan 8.240 nan 0.000 0.532 207 A N 0.744 123.588 122.820 0.040 0.000 1.940 207 A HA -0.090 4.230 4.320 0.000 0.000 0.219 207 A C 1.998 179.609 177.584 0.045 0.000 1.176 207 A CA 1.756 53.819 52.037 0.042 0.000 0.631 207 A CB -1.074 17.941 19.000 0.025 0.000 0.814 207 A HN 0.925 nan 8.150 nan 0.000 0.446 208 D N 0.241 120.661 120.400 0.034 0.000 2.144 208 D HA -0.134 4.506 4.640 0.000 0.000 0.199 208 D C 1.256 177.581 176.300 0.042 0.000 0.984 208 D CA 1.388 55.407 54.000 0.032 0.000 0.834 208 D CB -0.408 40.404 40.800 0.021 0.000 0.955 208 D HN 0.395 nan 8.370 nan 0.000 0.465 209 D N 0.514 120.940 120.400 0.043 0.000 2.104 209 D HA -0.119 4.521 4.640 0.000 0.000 0.194 209 D C 2.340 178.677 176.300 0.062 0.000 0.994 209 D CA 0.554 54.581 54.000 0.045 0.000 0.830 209 D CB -0.336 40.492 40.800 0.047 0.000 0.959 209 D HN 0.093 nan 8.370 nan 0.000 0.452 210 V N 1.153 121.121 119.914 0.090 0.000 2.358 210 V HA -0.197 3.923 4.120 0.000 0.000 0.246 210 V C 2.548 178.783 176.094 0.234 0.000 1.047 210 V CA 1.047 63.437 62.300 0.149 0.000 1.035 210 V CB -0.350 31.582 31.823 0.182 0.000 0.658 210 V HN 0.170 nan 8.190 nan 0.000 0.452 211 I N 0.030 120.708 120.570 0.180 0.000 2.286 211 I HA -0.243 3.927 4.170 0.000 0.000 0.248 211 I C 2.540 178.742 176.117 0.143 0.000 1.115 211 I CA 1.582 62.988 61.300 0.176 0.000 1.392 211 I CB -0.292 37.748 38.000 0.068 0.000 1.065 211 I HN 0.254 nan 8.210 nan 0.000 0.418 212 K N 0.813 121.263 120.400 0.082 0.000 2.062 212 K HA -0.083 4.238 4.320 0.000 0.000 0.205 212 K C 1.957 178.568 176.600 0.018 0.000 1.051 212 K CA 1.788 58.098 56.287 0.039 0.000 0.941 212 K CB -0.482 32.028 32.500 0.017 0.000 0.719 212 K HN 0.129 nan 8.250 nan 0.000 0.440 213 T N 0.910 115.472 114.554 0.014 0.000 2.777 213 T HA -0.022 4.328 4.350 0.000 0.000 0.266 213 T C -0.064 174.594 174.700 -0.070 0.000 1.040 213 T CA 1.111 63.187 62.100 -0.040 0.000 1.141 213 T CB -0.248 68.595 68.868 -0.041 0.000 0.868 213 T HN 0.328 nan 8.240 nan 0.000 0.444 214 K N 0.597 120.961 120.400 -0.060 0.000 3.239 214 K HA -0.111 4.210 4.320 0.000 0.000 0.270 214 K C -2.846 173.491 176.600 -0.438 0.000 1.083 214 K CA -0.017 56.139 56.287 -0.217 0.000 0.782 214 K CB -1.220 31.276 32.500 -0.006 0.000 1.290 214 K HN 0.390 nan 8.250 nan 0.000 0.474 215 P HA 0.046 nan 4.420 nan 0.000 0.276 215 P C -0.050 176.880 177.300 -0.618 0.000 1.261 215 P CA -0.120 62.736 63.100 -0.406 0.000 0.800 215 P CB 0.657 32.198 31.700 -0.265 0.000 1.066 216 D N -0.746 119.497 120.400 -0.261 0.000 2.213 216 D HA 0.033 4.673 4.640 0.000 0.000 0.205 216 D C 0.211 176.417 176.300 -0.157 0.000 0.961 216 D CA 1.244 55.110 54.000 -0.222 0.000 0.853 216 D CB 0.374 41.088 40.800 -0.142 0.000 0.967 216 D HN 0.084 nan 8.370 nan 0.000 0.496 217 V N 1.868 121.703 119.914 -0.130 0.000 2.483 217 V HA 0.154 4.275 4.120 0.000 0.000 0.297 217 V C 0.063 176.146 176.094 -0.018 0.000 1.027 217 V CA -0.740 61.535 62.300 -0.041 0.000 0.855 217 V CB 2.573 34.388 31.823 -0.014 0.000 0.995 217 V HN -0.230 nan 8.190 nan 0.000 0.424 218 V N 4.515 124.457 119.914 0.046 0.000 2.352 218 V HA 0.165 4.286 4.120 0.000 0.000 0.253 218 V C 0.768 176.864 176.094 0.003 0.000 1.083 218 V CA 0.119 62.444 62.300 0.043 0.000 0.993 218 V CB 0.604 32.491 31.823 0.107 0.000 1.111 218 V HN 0.945 nan 8.190 nan 0.000 0.490 219 S N 4.132 119.784 115.700 -0.081 0.000 2.576 219 S HA 0.226 4.696 4.470 0.000 0.000 0.276 219 S C 0.588 175.013 174.600 -0.291 0.000 1.339 219 S CA -0.328 57.795 58.200 -0.127 0.000 1.039 219 S CB 0.033 63.117 63.200 -0.194 0.000 0.902 219 S HN 1.260 nan 8.310 nan 0.000 0.516 220 H N -0.818 118.338 119.070 0.142 0.000 2.284 220 H HA -0.182 4.374 4.556 0.000 0.000 0.322 220 H C 0.322 175.657 175.328 0.012 0.000 0.973 220 H CA 0.660 56.730 56.048 0.037 0.000 1.076 220 H CB -2.168 27.565 29.762 -0.048 0.000 1.596 220 H HN 0.598 nan 8.280 nan 0.000 0.361 221 I N 0.273 120.928 120.570 0.141 0.000 2.423 221 I HA -0.300 3.870 4.170 0.000 0.000 0.254 221 I C 1.749 177.936 176.117 0.118 0.000 1.151 221 I CA 1.792 63.161 61.300 0.116 0.000 1.421 221 I CB -0.117 37.944 38.000 0.102 0.000 1.079 221 I HN 0.763 nan 8.210 nan 0.000 0.431 222 N N 0.910 119.684 118.700 0.122 0.000 2.314 222 N HA 0.133 4.873 4.740 0.000 0.000 0.200 222 N C 0.483 176.018 175.510 0.042 0.000 1.135 222 N CA 0.856 53.958 53.050 0.086 0.000 0.835 222 N CB 0.149 38.690 38.487 0.091 0.000 0.989 222 N HN 0.354 nan 8.380 nan 0.000 0.478 223 G N -1.424 107.400 108.800 0.041 0.000 2.697 223 G HA2 0.180 4.140 3.960 0.000 0.000 0.686 223 G HA3 0.180 4.140 3.960 0.000 0.000 0.686 223 G C -0.289 174.415 174.900 -0.326 0.000 1.179 223 G CA -0.556 44.486 45.100 -0.096 0.000 0.765 223 G HN 0.534 nan 8.290 nan 0.000 0.649 224 G N 0.881 109.267 108.800 -0.690 0.000 4.956 224 G HA2 0.694 4.654 3.960 0.000 0.000 0.290 224 G HA3 0.694 4.654 3.960 0.000 0.000 0.290 224 G C -0.852 173.881 174.900 -0.279 0.000 1.352 224 G CA -0.052 44.601 45.100 -0.745 0.000 0.983 224 G HN 0.716 nan 8.290 nan 0.000 0.581 225 P HA 0.124 nan 4.420 nan 0.000 0.257 225 P C 0.340 177.579 177.300 -0.102 0.000 1.241 225 P CA 0.217 63.238 63.100 -0.132 0.000 0.816 225 P CB 0.664 32.319 31.700 -0.074 0.000 1.150 226 T N 1.512 116.014 114.554 -0.088 0.000 2.761 226 T HA 0.497 4.848 4.350 0.000 0.000 0.296 226 T C 0.423 175.098 174.700 -0.042 0.000 0.934 226 T CA -0.187 61.886 62.100 -0.044 0.000 1.091 226 T CB 0.969 69.829 68.868 -0.013 0.000 0.896 226 T HN 0.095 nan 8.240 nan 0.000 0.515 227 A N 4.201 127.006 122.820 -0.026 0.000 2.340 227 A HA 0.656 4.976 4.320 0.000 0.000 0.268 227 A C 0.748 178.332 177.584 -0.000 0.000 1.100 227 A CA -0.941 51.090 52.037 -0.009 0.000 0.803 227 A CB -0.022 18.974 19.000 -0.007 0.000 1.043 227 A HN 0.988 nan 8.150 nan 0.000 0.488 228 I N 0.293 120.871 120.570 0.014 0.000 3.194 228 I HA 0.357 4.527 4.170 0.000 0.000 0.283 228 I C 0.708 176.815 176.117 -0.016 0.000 1.199 228 I CA -0.176 61.131 61.300 0.011 0.000 1.328 228 I CB 0.425 38.442 38.000 0.028 0.000 1.404 228 I HN 0.667 nan 8.210 nan 0.000 0.618 229 S N 2.338 118.023 115.700 -0.025 0.000 2.603 229 S HA 0.203 4.673 4.470 0.000 0.000 0.268 229 S C 1.204 175.746 174.600 -0.096 0.000 1.317 229 S CA -0.362 57.800 58.200 -0.063 0.000 1.012 229 S CB 1.592 64.763 63.200 -0.048 0.000 0.926 229 S HN 0.849 nan 8.310 nan 0.000 0.539 230 V N -0.507 119.287 119.914 -0.200 0.000 2.469 230 V HA -0.195 3.926 4.120 0.000 0.000 0.251 230 V C 2.259 178.292 176.094 -0.101 0.000 1.064 230 V CA 1.814 63.919 62.300 -0.324 0.000 1.066 230 V CB -1.674 29.714 31.823 -0.726 0.000 0.667 230 V HN 0.808 nan 8.190 nan 0.000 0.461 231 Q N 0.546 120.308 119.800 -0.065 0.000 2.096 231 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 231 Q C 2.339 178.345 176.000 0.011 0.000 0.982 231 Q CA 2.148 57.944 55.803 -0.012 0.000 0.850 231 Q CB -0.392 28.337 28.738 -0.015 0.000 0.901 231 Q HN 0.707 nan 8.270 nan 0.000 0.422 232 E N -0.461 119.743 120.200 0.006 0.000 2.112 232 E HA -0.068 4.283 4.350 0.000 0.000 0.190 232 E C 2.152 178.777 176.600 0.042 0.000 0.979 232 E CA 0.641 57.055 56.400 0.022 0.000 0.814 232 E CB -0.311 29.402 29.700 0.022 0.000 0.762 232 E HN 0.171 nan 8.360 nan 0.000 0.460 233 V N 2.446 122.393 119.914 0.055 0.000 2.287 233 V HA -0.271 3.849 4.120 0.000 0.000 0.248 233 V C 1.804 177.969 176.094 0.119 0.000 1.053 233 V CA 2.166 64.531 62.300 0.107 0.000 1.027 233 V CB -0.537 31.393 31.823 0.178 0.000 0.646 233 V HN 0.125 nan 8.190 nan 0.000 0.447 234 D N -0.259 120.222 120.400 0.136 0.000 2.104 234 D HA -0.161 4.479 4.640 0.000 0.000 0.194 234 D C 2.424 178.750 176.300 0.044 0.000 0.994 234 D CA 1.365 55.429 54.000 0.108 0.000 0.830 234 D CB -0.285 40.581 40.800 0.110 0.000 0.959 234 D HN 0.396 nan 8.370 nan 0.000 0.452 235 R N -0.032 120.486 120.500 0.031 0.000 2.090 235 R HA 0.056 4.396 4.340 0.000 0.000 0.228 235 R C 2.561 178.850 176.300 -0.018 0.000 1.110 235 R CA 0.468 56.570 56.100 0.003 0.000 0.973 235 R CB -0.200 30.103 30.300 0.005 0.000 0.869 235 R HN 0.250 nan 8.270 nan 0.000 0.440 236 I N 0.691 121.261 120.570 0.001 0.000 2.226 236 I HA -0.310 3.860 4.170 0.000 0.000 0.245 236 I C 2.672 178.759 176.117 -0.050 0.000 1.100 236 I CA 1.312 62.602 61.300 -0.015 0.000 1.374 236 I CB -0.164 37.859 38.000 0.038 0.000 1.057 236 I HN 0.211 nan 8.210 nan 0.000 0.413 237 M N 0.368 119.958 119.600 -0.017 0.000 2.132 237 M HA -0.225 4.255 4.480 0.000 0.000 0.263 237 M C 1.354 177.618 176.300 -0.060 0.000 1.065 237 M CA 1.957 57.238 55.300 -0.030 0.000 1.122 237 M CB -0.054 32.542 32.600 -0.006 0.000 1.365 237 M HN 0.145 nan 8.290 nan 0.000 0.411 238 D N -0.454 119.914 120.400 -0.053 0.000 2.277 238 D HA -0.035 4.605 4.640 0.000 0.000 0.209 238 D C 1.303 177.552 176.300 -0.084 0.000 0.970 238 D CA 0.993 54.959 54.000 -0.058 0.000 0.874 238 D CB 0.001 40.781 40.800 -0.034 0.000 0.982 238 D HN 0.498 nan 8.370 nan 0.000 0.504 239 E N -0.130 120.008 120.200 -0.104 0.000 2.476 239 E HA 0.066 4.417 4.350 0.000 0.000 0.199 239 E C 0.485 176.947 176.600 -0.230 0.000 1.021 239 E CA 0.177 56.501 56.400 -0.127 0.000 0.907 239 E CB 0.871 30.518 29.700 -0.089 0.000 0.974 239 E HN 0.176 nan 8.360 nan 0.000 0.489 240 T N -1.021 113.335 114.554 -0.330 0.000 2.916 240 T HA 0.219 4.569 4.350 0.000 0.000 0.292 240 T C -0.201 174.213 174.700 -0.476 0.000 1.064 240 T CA -0.875 60.830 62.100 -0.658 0.000 1.011 240 T CB 1.831 69.949 68.868 -1.250 0.000 1.152 240 T HN -0.106 nan 8.240 nan 0.000 0.510 241 D N 0.039 120.136 120.400 -0.505 0.000 2.424 241 D HA 0.187 4.828 4.640 0.000 0.000 0.220 241 D C -0.294 175.994 176.300 -0.020 0.000 1.150 241 D CA -0.526 53.359 54.000 -0.192 0.000 0.831 241 D CB -0.477 40.267 40.800 -0.094 0.000 0.981 241 D HN 0.350 nan 8.370 nan 0.000 0.500 242 F N 2.019 121.952 119.950 -0.028 0.000 2.444 242 F HA 0.496 5.023 4.527 0.000 0.000 0.331 242 F C 1.419 177.201 175.800 -0.030 0.000 1.167 242 F CA -2.066 55.915 58.000 -0.031 0.000 1.262 242 F CB -0.005 38.983 39.000 -0.019 0.000 1.196 242 F HN -0.042 nan 8.300 nan 0.000 0.583 243 A N 3.327 126.245 122.820 0.164 0.000 2.462 243 A HA 0.442 4.762 4.320 0.000 0.000 0.243 243 A C -0.147 177.488 177.584 0.085 0.000 1.076 243 A CA -0.352 51.730 52.037 0.075 0.000 0.773 243 A CB -0.193 18.824 19.000 0.027 0.000 1.010 243 A HN 0.736 nan 8.150 nan 0.000 0.493 244 M N 2.550 122.184 119.600 0.056 0.000 2.047 244 M HA 0.232 4.712 4.480 0.000 0.000 0.342 244 M C 0.009 176.347 176.300 0.064 0.000 1.058 244 M CA 0.140 55.478 55.300 0.063 0.000 0.991 244 M CB 1.120 33.749 32.600 0.049 0.000 1.474 244 M HN 0.840 nan 8.290 nan 0.000 0.419 245 E N 4.489 124.744 120.200 0.093 0.000 2.130 245 E HA 0.363 4.714 4.350 0.000 0.000 0.284 245 E C -1.208 175.492 176.600 0.168 0.000 1.018 245 E CA -0.348 56.130 56.400 0.131 0.000 0.817 245 E CB 0.934 30.730 29.700 0.159 0.000 1.078 245 E HN 0.657 nan 8.360 nan 0.000 0.396 246 I N 5.835 126.539 120.570 0.223 0.000 2.315 246 I HA 0.153 4.324 4.170 0.000 0.000 0.291 246 I C 0.085 176.370 176.117 0.280 0.000 1.006 246 I CA -0.803 60.660 61.300 0.271 0.000 1.265 246 I CB 1.296 39.520 38.000 0.374 0.000 1.387 246 I HN 0.354 nan 8.210 nan 0.000 0.475 247 V N 3.329 123.337 119.914 0.158 0.000 2.732 247 V HA 0.376 4.496 4.120 0.000 0.000 0.310 247 V C 0.620 176.720 176.094 0.009 0.000 1.053 247 V CA -0.638 61.707 62.300 0.075 0.000 0.957 247 V CB 1.795 33.616 31.823 -0.004 0.000 1.018 247 V HN 0.799 nan 8.190 nan 0.000 0.452 248 Q N 2.395 122.175 119.800 -0.032 0.000 2.079 248 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 248 Q C 1.216 177.188 176.000 -0.047 0.000 0.974 248 Q CA 2.261 58.028 55.803 -0.060 0.000 0.840 248 Q CB -0.604 28.094 28.738 -0.067 0.000 0.898 248 Q HN 0.915 nan 8.270 nan 0.000 0.430 249 C N 1.710 120.980 119.300 -0.049 0.000 2.882 249 C HA 0.732 5.192 4.460 0.000 0.000 0.492 249 C C 0.672 175.623 174.990 -0.064 0.000 1.279 249 C CA -0.249 58.738 59.018 -0.053 0.000 1.551 249 C CB -1.520 26.190 27.740 -0.051 0.000 2.037 249 C HN 0.534 nan 8.230 nan 0.000 0.625 250 G N 0.348 109.119 108.800 -0.047 0.000 2.975 250 G HA2 0.325 4.285 3.960 0.000 0.000 0.291 250 G HA3 0.325 4.285 3.960 0.000 0.000 0.291 250 G C -1.186 173.700 174.900 -0.023 0.000 1.334 250 G CA -0.346 44.727 45.100 -0.045 0.000 0.843 250 G HN 0.249 nan 8.290 nan 0.000 0.548 251 N N 1.216 119.909 118.700 -0.013 0.000 2.420 251 N HA 0.227 4.968 4.740 0.000 0.000 0.262 251 N C -1.266 174.254 175.510 0.016 0.000 1.144 251 N CA -1.803 51.246 53.050 -0.002 0.000 0.952 251 N CB 2.005 40.490 38.487 -0.003 0.000 1.081 251 N HN 0.054 nan 8.380 nan 0.000 0.480 252 P HA -0.094 nan 4.420 nan 0.000 0.222 252 P C 1.040 178.365 177.300 0.041 0.000 1.153 252 P CA 0.966 64.080 63.100 0.022 0.000 0.798 252 P CB 0.551 32.257 31.700 0.010 0.000 0.796 253 K N -0.094 120.327 120.400 0.035 0.000 2.057 253 K HA -0.067 4.253 4.320 0.000 0.000 0.206 253 K C 1.982 178.632 176.600 0.083 0.000 1.050 253 K CA 1.048 57.364 56.287 0.049 0.000 0.935 253 K CB -0.222 32.293 32.500 0.025 0.000 0.715 253 K HN -0.063 nan 8.250 nan 0.000 0.439 254 I N 1.313 121.924 120.570 0.067 0.000 2.439 254 I HA -0.129 4.042 4.170 0.000 0.000 0.251 254 I C 2.473 178.681 176.117 0.151 0.000 1.139 254 I CA 1.013 62.374 61.300 0.103 0.000 1.438 254 I CB -1.424 36.606 38.000 0.050 0.000 1.085 254 I HN 0.174 nan 8.210 nan 0.000 0.427 255 A N 1.032 123.919 122.820 0.112 0.000 1.883 255 A HA -0.305 4.015 4.320 0.000 0.000 0.217 255 A C 2.150 179.809 177.584 0.126 0.000 1.186 255 A CA 2.388 54.498 52.037 0.122 0.000 0.624 255 A CB -0.929 18.128 19.000 0.096 0.000 0.822 255 A HN 0.433 nan 8.150 nan 0.000 0.444 256 D N -2.137 118.331 120.400 0.112 0.000 2.117 256 D HA -0.227 4.413 4.640 0.000 0.000 0.197 256 D C 1.764 178.128 176.300 0.107 0.000 0.987 256 D CA 1.646 55.704 54.000 0.097 0.000 0.829 256 D CB -0.313 40.536 40.800 0.083 0.000 0.961 256 D HN 0.517 nan 8.370 nan 0.000 0.460 257 Y N 0.329 120.647 120.300 0.030 0.000 2.128 257 Y HA -0.205 4.345 4.550 0.001 0.000 0.284 257 Y C 2.159 178.075 175.900 0.027 0.000 1.154 257 Y CA 1.625 59.739 58.100 0.024 0.000 1.149 257 Y CB -0.437 38.035 38.460 0.021 0.000 0.976 257 Y HN -0.065 nan 8.280 nan 0.000 0.505 258 V N 0.273 120.267 119.914 0.133 0.000 2.295 258 V HA -0.328 3.793 4.120 0.000 0.000 0.246 258 V C 2.660 178.739 176.094 -0.025 0.000 1.049 258 V CA 1.848 64.180 62.300 0.053 0.000 1.024 258 V CB -1.571 30.326 31.823 0.123 0.000 0.648 258 V HN 0.570 nan 8.190 nan 0.000 0.447 259 A N -0.111 122.719 122.820 0.016 0.000 1.877 259 A HA -0.236 4.084 4.320 0.000 0.000 0.216 259 A C 2.373 179.933 177.584 -0.040 0.000 1.186 259 A CA 1.963 54.005 52.037 0.009 0.000 0.620 259 A CB -0.515 18.521 19.000 0.060 0.000 0.822 259 A HN 0.502 nan 8.150 nan 0.000 0.443 260 R N -1.186 119.274 120.500 -0.067 0.000 2.073 260 R HA -0.096 4.244 4.340 0.000 0.000 0.234 260 R C 2.570 178.778 176.300 -0.154 0.000 1.134 260 R CA 1.596 57.638 56.100 -0.096 0.000 0.952 260 R CB -0.295 29.950 30.300 -0.092 0.000 0.850 260 R HN 0.551 nan 8.270 nan 0.000 0.433 261 R N 0.480 120.819 120.500 -0.269 0.000 2.092 261 R HA -0.076 4.264 4.340 0.000 0.000 0.231 261 R C 2.144 178.354 176.300 -0.150 0.000 1.119 261 R CA 1.345 57.280 56.100 -0.275 0.000 0.970 261 R CB -0.167 29.854 30.300 -0.465 0.000 0.864 261 R HN 0.221 nan 8.270 nan 0.000 0.440 262 A N 0.697 123.448 122.820 -0.114 0.000 1.933 262 A HA -0.111 4.209 4.320 0.000 0.000 0.218 262 A C 2.315 179.863 177.584 -0.060 0.000 1.175 262 A CA 1.639 53.633 52.037 -0.070 0.000 0.628 262 A CB -0.686 18.284 19.000 -0.051 0.000 0.814 262 A HN 0.521 nan 8.150 nan 0.000 0.444 263 A N -0.084 122.701 122.820 -0.059 0.000 1.877 263 A HA -0.186 4.135 4.320 0.000 0.000 0.216 263 A C 1.903 179.459 177.584 -0.046 0.000 1.186 263 A CA 1.713 53.723 52.037 -0.045 0.000 0.620 263 A CB -0.579 18.399 19.000 -0.036 0.000 0.822 263 A HN 0.625 nan 8.150 nan 0.000 0.443 264 E N -0.354 119.810 120.200 -0.060 0.000 2.110 264 E HA -0.153 4.197 4.350 0.000 0.000 0.193 264 E C 1.346 177.917 176.600 -0.048 0.000 0.988 264 E CA 1.171 57.538 56.400 -0.054 0.000 0.804 264 E CB -0.020 29.638 29.700 -0.069 0.000 0.745 264 E HN 0.305 nan 8.360 nan 0.000 0.458 265 K N -0.604 119.763 120.400 -0.054 0.000 2.404 265 K HA 0.100 4.420 4.320 0.000 0.000 0.194 265 K C 0.856 177.431 176.600 -0.040 0.000 1.023 265 K CA 0.659 56.918 56.287 -0.047 0.000 1.094 265 K CB 0.919 33.388 32.500 -0.051 0.000 0.841 265 K HN 0.260 nan 8.250 nan 0.000 0.523 266 G N 2.220 110.997 108.800 -0.039 0.000 2.176 266 G HA2 -0.238 3.723 3.960 0.000 0.000 0.252 266 G HA3 -0.238 3.723 3.960 0.000 0.000 0.252 266 G C 0.342 175.221 174.900 -0.035 0.000 1.024 266 G CA 0.134 45.213 45.100 -0.034 0.000 0.755 266 G HN 0.262 nan 8.290 nan 0.000 0.507 267 Q N -0.781 118.995 119.800 -0.040 0.000 2.172 267 Q HA 0.362 4.702 4.340 0.000 0.000 0.217 267 Q C 2.473 178.448 176.000 -0.041 0.000 0.832 267 Q CA -0.203 55.577 55.803 -0.040 0.000 1.010 267 Q CB 0.227 28.940 28.738 -0.042 0.000 1.133 267 Q HN 0.638 nan 8.270 nan 0.000 0.489 268 L N -0.421 120.777 121.223 -0.042 0.000 2.191 268 L HA -0.099 4.241 4.340 0.000 0.000 0.212 268 L C 2.081 178.915 176.870 -0.059 0.000 1.103 268 L CA 1.361 56.171 54.840 -0.050 0.000 0.769 268 L CB -0.510 41.522 42.059 -0.044 0.000 0.908 268 L HN 0.286 nan 8.230 nan 0.000 0.438 269 G N -0.248 108.525 108.800 -0.045 0.000 2.498 269 G HA2 -0.224 3.737 3.960 0.000 0.000 0.219 269 G HA3 -0.224 3.737 3.960 0.000 0.000 0.219 269 G C 1.729 176.605 174.900 -0.041 0.000 1.119 269 G CA 0.298 45.373 45.100 -0.041 0.000 0.766 269 G HN 0.339 nan 8.290 nan 0.000 0.552 270 R N -0.746 119.730 120.500 -0.039 0.000 2.297 270 R HA 0.178 4.518 4.340 0.000 0.000 0.197 270 R C 0.062 176.340 176.300 -0.037 0.000 0.943 270 R CA -0.242 55.843 56.100 -0.026 0.000 1.038 270 R CB 0.464 30.756 30.300 -0.014 0.000 0.957 270 R HN 0.196 nan 8.270 nan 0.000 0.484 271 V N 3.836 123.704 119.914 -0.078 0.000 2.455 271 V HA 0.216 4.336 4.120 0.000 0.000 0.273 271 V C 0.272 176.237 176.094 -0.214 0.000 1.045 271 V CA -0.290 61.934 62.300 -0.127 0.000 0.976 271 V CB 0.754 32.481 31.823 -0.160 0.000 0.993 271 V HN 0.171 nan 8.190 nan 0.000 0.475 272 I N 1.065 121.538 120.570 -0.162 0.000 2.892 272 I HA 0.714 4.885 4.170 0.000 0.000 0.306 272 I C -1.423 174.656 176.117 -0.063 0.000 1.078 272 I CA -0.746 60.467 61.300 -0.144 0.000 1.032 272 I CB 2.403 40.420 38.000 0.027 0.000 1.229 272 I HN 0.253 nan 8.210 nan 0.000 0.435 273 F N 2.212 122.211 119.950 0.082 0.000 2.458 273 F HA 0.863 5.390 4.527 0.000 0.000 0.336 273 F C 0.681 176.530 175.800 0.081 0.000 1.114 273 F CA -0.949 57.094 58.000 0.073 0.000 0.987 273 F CB 1.851 40.885 39.000 0.057 0.000 1.130 273 F HN 0.743 nan 8.300 nan 0.000 0.458 274 G N 2.105 111.086 108.800 0.302 0.000 2.733 274 G HA2 0.288 4.248 3.960 0.000 0.000 0.288 274 G HA3 0.288 4.248 3.960 0.000 0.000 0.288 274 G C -0.111 174.852 174.900 0.105 0.000 1.373 274 G CA -0.689 44.529 45.100 0.197 0.000 0.895 274 G HN 0.569 nan 8.290 nan 0.000 0.479 275 N N -0.814 117.927 118.700 0.067 0.000 2.387 275 N HA 0.063 4.803 4.740 0.000 0.000 0.176 275 N C 0.130 175.605 175.510 -0.058 0.000 1.022 275 N CA 0.475 53.530 53.050 0.009 0.000 0.883 275 N CB 0.282 38.786 38.487 0.029 0.000 1.019 275 N HN 0.576 nan 8.380 nan 0.000 0.435 276 D N -0.098 120.214 120.400 -0.146 0.000 2.737 276 D HA -0.187 4.453 4.640 0.000 0.000 0.238 276 D C -1.187 175.126 176.300 0.022 0.000 1.157 276 D CA 0.759 54.598 54.000 -0.269 0.000 0.694 276 D CB -1.030 39.495 40.800 -0.458 0.000 1.021 276 D HN 0.363 nan 8.370 nan 0.000 0.420 277 A N 0.819 123.688 122.820 0.082 0.000 2.587 277 A HA 0.792 5.113 4.320 0.000 0.000 0.293 277 A C -2.762 174.867 177.584 0.075 0.000 1.087 277 A CA -1.208 50.876 52.037 0.079 0.000 0.692 277 A CB 1.702 20.704 19.000 0.004 0.000 1.291 277 A HN 0.086 nan 8.150 nan 0.000 0.407 278 P HA 0.275 nan 4.420 nan 0.000 0.266 278 P C -0.091 177.255 177.300 0.078 0.000 1.195 278 P CA 0.529 63.569 63.100 -0.101 0.000 0.768 278 P CB 0.851 32.367 31.700 -0.306 0.000 0.838 279 S N 0.187 115.872 115.700 -0.025 0.000 2.672 279 S HA 0.541 5.011 4.470 0.000 0.000 0.271 279 S C 1.284 175.844 174.600 -0.067 0.000 1.171 279 S CA -0.207 58.001 58.200 0.013 0.000 0.817 279 S CB 0.746 63.985 63.200 0.066 0.000 1.150 279 S HN 0.401 nan 8.310 nan 0.000 0.478 280 G N 0.600 109.373 108.800 -0.045 0.000 2.450 280 G HA2 -0.065 3.896 3.960 0.000 0.000 0.220 280 G HA3 -0.065 3.896 3.960 0.000 0.000 0.220 280 G C 1.048 175.917 174.900 -0.052 0.000 1.130 280 G CA 1.586 46.652 45.100 -0.056 0.000 0.760 280 G HN 0.767 nan 8.290 nan 0.000 0.557 281 T N 0.018 114.547 114.554 -0.042 0.000 2.746 281 T HA 0.323 4.673 4.350 0.000 0.000 0.267 281 T C 1.308 175.981 174.700 -0.045 0.000 1.039 281 T CA 1.687 63.764 62.100 -0.040 0.000 1.142 281 T CB -0.231 68.615 68.868 -0.036 0.000 0.866 281 T HN 0.897 nan 8.240 nan 0.000 0.444 282 G N -0.078 108.688 108.800 -0.056 0.000 2.334 282 G HA2 0.353 4.314 3.960 0.000 0.000 0.249 282 G HA3 0.353 4.314 3.960 0.000 0.000 0.249 282 G C -2.447 172.409 174.900 -0.074 0.000 1.327 282 G CA -0.798 44.263 45.100 -0.064 0.000 0.979 282 G HN 0.241 nan 8.290 nan 0.000 0.471 283 L N 0.557 121.743 121.223 -0.061 0.000 2.476 283 L HA 0.777 5.117 4.340 0.000 0.000 0.269 283 L C -0.842 176.024 176.870 -0.007 0.000 0.965 283 L CA -0.789 54.019 54.840 -0.053 0.000 0.845 283 L CB 1.363 43.366 42.059 -0.094 0.000 1.259 283 L HN 0.563 nan 8.230 nan 0.000 0.403 284 I N 7.487 128.064 120.570 0.012 0.000 2.668 284 I HA 0.298 4.468 4.170 0.000 0.000 0.276 284 I C -1.404 174.738 176.117 0.041 0.000 1.139 284 I CA -1.232 60.077 61.300 0.017 0.000 1.133 284 I CB 1.595 39.592 38.000 -0.004 0.000 1.327 284 I HN 0.430 nan 8.210 nan 0.000 0.520 285 P HA -0.134 nan 4.420 nan 0.000 0.219 285 P C 1.168 178.501 177.300 0.055 0.000 1.146 285 P CA 1.280 64.426 63.100 0.078 0.000 0.808 285 P CB 0.389 32.140 31.700 0.086 0.000 0.779 286 L N -1.033 120.211 121.223 0.034 0.000 2.645 286 L HA 0.199 4.539 4.340 0.000 0.000 0.234 286 L C 2.407 179.273 176.870 -0.006 0.000 1.165 286 L CA 0.190 55.041 54.840 0.018 0.000 0.944 286 L CB -0.934 41.133 42.059 0.014 0.000 1.149 286 L HN -0.003 nan 8.230 nan 0.000 0.446 287 G N 0.847 109.645 108.800 -0.004 0.000 2.418 287 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 287 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 287 G C 1.478 176.332 174.900 -0.076 0.000 1.158 287 G CA 0.396 45.475 45.100 -0.034 0.000 0.771 287 G HN 0.190 nan 8.290 nan 0.000 0.545 288 I N 0.804 121.349 120.570 -0.042 0.000 2.252 288 I HA -0.044 4.126 4.170 0.000 0.000 0.245 288 I C 2.836 178.891 176.117 -0.105 0.000 1.102 288 I CA 0.680 61.942 61.300 -0.063 0.000 1.385 288 I CB -1.218 36.807 38.000 0.041 0.000 1.064 288 I HN 0.153 nan 8.210 nan 0.000 0.414 289 L N 0.244 121.439 121.223 -0.047 0.000 2.042 289 L HA -0.217 4.123 4.340 0.000 0.000 0.210 289 L C 2.841 179.662 176.870 -0.083 0.000 1.076 289 L CA 1.434 56.250 54.840 -0.040 0.000 0.749 289 L CB -0.512 41.542 42.059 -0.008 0.000 0.893 289 L HN 0.183 nan 8.230 nan 0.000 0.432 290 R N -0.446 119.996 120.500 -0.098 0.000 2.096 290 R HA -0.133 4.207 4.340 0.000 0.000 0.235 290 R C 2.133 178.321 176.300 -0.187 0.000 1.127 290 R CA 1.319 57.354 56.100 -0.108 0.000 0.968 290 R CB -0.335 29.916 30.300 -0.083 0.000 0.861 290 R HN 0.360 nan 8.270 nan 0.000 0.440 291 N N 0.662 119.161 118.700 -0.335 0.000 2.069 291 N HA -0.172 4.569 4.740 0.000 0.000 0.191 291 N C 1.722 176.859 175.510 -0.621 0.000 1.031 291 N CA 1.663 54.316 53.050 -0.662 0.000 0.852 291 N CB -0.158 37.562 38.487 -1.279 0.000 1.018 291 N HN 0.192 nan 8.380 nan 0.000 0.423 292 M N -0.376 118.976 119.600 -0.412 0.000 2.086 292 M HA -0.151 4.329 4.480 0.000 0.000 0.261 292 M C 2.326 178.621 176.300 -0.009 0.000 1.067 292 M CA 1.170 56.446 55.300 -0.041 0.000 1.116 292 M CB -0.406 32.233 32.600 0.065 0.000 1.348 292 M HN 0.176 nan 8.290 nan 0.000 0.407 293 C N -0.057 119.216 119.300 -0.044 0.000 2.429 293 C HA -0.169 4.291 4.460 0.000 0.000 0.277 293 C C 2.836 177.817 174.990 -0.016 0.000 1.262 293 C CA 1.160 60.167 59.018 -0.018 0.000 1.733 293 C CB -1.106 26.620 27.740 -0.024 0.000 2.010 293 C HN 0.597 nan 8.230 nan 0.000 0.483 294 Q N 0.400 120.173 119.800 -0.045 0.000 2.046 294 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 294 Q C 2.106 178.113 176.000 0.012 0.000 0.975 294 Q CA 1.554 57.341 55.803 -0.026 0.000 0.836 294 Q CB -0.032 28.674 28.738 -0.052 0.000 0.896 294 Q HN 0.505 nan 8.270 nan 0.000 0.428 295 I N 0.814 121.406 120.570 0.037 0.000 2.286 295 I HA -0.156 4.015 4.170 0.000 0.000 0.245 295 I C 2.406 178.574 176.117 0.085 0.000 1.104 295 I CA 1.258 62.621 61.300 0.105 0.000 1.397 295 I CB -1.638 36.512 38.000 0.250 0.000 1.072 295 I HN 0.291 nan 8.210 nan 0.000 0.417 296 A N 1.063 123.929 122.820 0.077 0.000 1.898 296 A HA -0.174 4.147 4.320 0.000 0.000 0.216 296 A C 2.517 180.123 177.584 0.037 0.000 1.181 296 A CA 2.238 54.310 52.037 0.058 0.000 0.620 296 A CB -0.703 18.331 19.000 0.056 0.000 0.819 296 A HN 0.534 nan 8.150 nan 0.000 0.442 297 S N -1.937 113.779 115.700 0.028 0.000 2.446 297 S HA 0.061 4.532 4.470 0.000 0.000 0.225 297 S C 1.650 176.261 174.600 0.019 0.000 1.016 297 S CA 1.148 59.360 58.200 0.020 0.000 0.943 297 S CB -0.090 63.118 63.200 0.013 0.000 0.786 297 S HN 0.319 nan 8.310 nan 0.000 0.508 298 M N 0.872 120.486 119.600 0.023 0.000 2.491 298 M HA 0.369 4.849 4.480 0.000 0.000 0.259 298 M C 1.082 177.399 176.300 0.029 0.000 1.163 298 M CA 0.489 55.803 55.300 0.024 0.000 1.109 298 M CB -0.522 32.092 32.600 0.023 0.000 1.353 298 M HN 0.268 nan 8.290 nan 0.000 0.500 299 S N -0.026 115.694 115.700 0.035 0.000 2.578 299 S HA 0.072 4.543 4.470 0.000 0.000 0.231 299 S C 0.181 174.796 174.600 0.025 0.000 0.994 299 S CA -0.157 58.063 58.200 0.033 0.000 0.956 299 S CB 0.257 63.486 63.200 0.048 0.000 0.870 299 S HN 0.459 nan 8.310 nan 0.000 0.494 300 D N 1.335 121.749 120.400 0.024 0.000 2.870 300 D HA -0.154 4.486 4.640 0.000 0.000 0.228 300 D C -0.683 175.628 176.300 0.019 0.000 1.147 300 D CA 0.388 54.399 54.000 0.018 0.000 0.757 300 D CB -1.255 39.552 40.800 0.010 0.000 1.091 300 D HN 0.222 nan 8.370 nan 0.000 0.429 301 I N 1.005 121.593 120.570 0.030 0.000 2.385 301 I HA 0.216 4.386 4.170 0.000 0.000 0.294 301 I C 0.784 176.922 176.117 0.035 0.000 0.988 301 I CA -0.485 60.835 61.300 0.033 0.000 1.265 301 I CB 1.014 39.045 38.000 0.051 0.000 1.388 301 I HN -0.031 nan 8.210 nan 0.000 0.480 302 D N 8.838 129.253 120.400 0.026 0.000 2.488 302 D HA 0.026 4.667 4.640 0.000 0.000 0.238 302 D C -1.245 175.077 176.300 0.037 0.000 1.138 302 D CA -1.145 52.870 54.000 0.026 0.000 0.873 302 D CB 0.690 41.501 40.800 0.018 0.000 1.183 302 D HN 0.324 nan 8.370 nan 0.000 0.458 303 P HA -0.154 nan 4.420 nan 0.000 0.218 303 P C 0.767 178.098 177.300 0.050 0.000 1.148 303 P CA 1.141 64.270 63.100 0.049 0.000 0.822 303 P CB 0.462 32.185 31.700 0.038 0.000 0.784 304 E N -0.228 119.994 120.200 0.036 0.000 2.153 304 E HA -0.094 4.256 4.350 0.000 0.000 0.194 304 E C 2.109 178.728 176.600 0.032 0.000 0.988 304 E CA 0.802 57.221 56.400 0.032 0.000 0.811 304 E CB -1.096 28.617 29.700 0.022 0.000 0.746 304 E HN 0.073 nan 8.360 nan 0.000 0.466 305 V N 0.742 120.673 119.914 0.028 0.000 2.453 305 V HA -0.185 3.936 4.120 0.000 0.000 0.247 305 V C 2.181 178.291 176.094 0.026 0.000 1.048 305 V CA 1.552 63.862 62.300 0.017 0.000 1.049 305 V CB -0.693 31.135 31.823 0.008 0.000 0.672 305 V HN 0.346 nan 8.190 nan 0.000 0.457 306 A N -0.026 122.837 122.820 0.073 0.000 1.940 306 A HA -0.173 4.147 4.320 0.000 0.000 0.219 306 A C 2.390 180.080 177.584 0.176 0.000 1.176 306 A CA 2.088 54.222 52.037 0.161 0.000 0.631 306 A CB -0.663 18.462 19.000 0.208 0.000 0.814 306 A HN 0.342 nan 8.150 nan 0.000 0.446 307 V N -0.707 119.275 119.914 0.114 0.000 2.343 307 V HA -0.344 3.776 4.120 0.000 0.000 0.247 307 V C 2.653 178.786 176.094 0.065 0.000 1.051 307 V CA 2.063 64.422 62.300 0.099 0.000 1.036 307 V CB -1.170 30.693 31.823 0.067 0.000 0.654 307 V HN 0.729 nan 8.190 nan 0.000 0.451 308 C N -0.283 119.033 119.300 0.027 0.000 2.413 308 C HA -0.231 4.229 4.460 0.000 0.000 0.276 308 C C 2.811 177.771 174.990 -0.050 0.000 1.248 308 C CA 1.342 60.357 59.018 -0.005 0.000 1.742 308 C CB -1.083 26.647 27.740 -0.016 0.000 2.017 308 C HN 0.540 nan 8.230 nan 0.000 0.481 309 M N 0.849 120.370 119.600 -0.131 0.000 2.358 309 M HA -0.104 4.377 4.480 0.000 0.000 0.264 309 M C 2.148 178.274 176.300 -0.290 0.000 1.064 309 M CA 1.746 56.816 55.300 -0.383 0.000 1.093 309 M CB -0.315 31.774 32.600 -0.852 0.000 1.401 309 M HN 0.454 nan 8.290 nan 0.000 0.440 310 A N -0.596 122.243 122.820 0.031 0.000 2.267 310 A HA 0.074 4.394 4.320 0.000 0.000 0.213 310 A C 1.742 179.400 177.584 0.122 0.000 1.192 310 A CA 1.099 53.267 52.037 0.218 0.000 0.851 310 A CB -0.299 18.901 19.000 0.334 0.000 0.881 310 A HN 0.512 nan 8.150 nan 0.000 0.494 311 T N -5.329 109.267 114.554 0.070 0.000 3.212 311 T HA 0.327 4.678 4.350 0.000 0.000 0.157 311 T C 1.944 176.676 174.700 0.054 0.000 0.908 311 T CA 0.964 63.103 62.100 0.065 0.000 0.954 311 T CB -0.731 68.172 68.868 0.058 0.000 1.709 311 T HN 0.232 nan 8.240 nan 0.000 0.335 312 G N 1.751 110.573 108.800 0.037 0.000 2.422 312 G HA2 -0.176 3.785 3.960 0.000 0.000 0.218 312 G HA3 -0.176 3.785 3.960 0.000 0.000 0.218 312 G C 1.487 176.403 174.900 0.027 0.000 1.146 312 G CA 0.999 46.118 45.100 0.032 0.000 0.769 312 G HN 0.534 nan 8.290 nan 0.000 0.547 313 N N 1.016 119.720 118.700 0.006 0.000 2.104 313 N HA -0.085 4.655 4.740 0.000 0.000 0.190 313 N C 2.513 178.043 175.510 0.035 0.000 1.024 313 N CA 1.469 54.516 53.050 -0.005 0.000 0.853 313 N CB -0.379 38.075 38.487 -0.056 0.000 1.008 313 N HN 0.253 nan 8.380 nan 0.000 0.424 314 S N -0.426 115.312 115.700 0.064 0.000 2.371 314 S HA -0.089 4.381 4.470 0.000 0.000 0.224 314 S C 2.124 176.850 174.600 0.211 0.000 1.029 314 S CA 1.570 59.858 58.200 0.147 0.000 0.978 314 S CB -0.590 62.694 63.200 0.140 0.000 0.833 314 S HN 0.675 nan 8.310 nan 0.000 0.466 315 T N 0.975 115.617 114.554 0.147 0.000 2.951 315 T HA 0.134 4.485 4.350 0.000 0.000 0.268 315 T C 1.904 176.678 174.700 0.123 0.000 1.073 315 T CA 0.946 63.137 62.100 0.152 0.000 1.134 315 T CB -0.458 68.472 68.868 0.103 0.000 0.884 315 T HN 0.312 nan 8.240 nan 0.000 0.479 316 A N 1.416 124.283 122.820 0.079 0.000 1.877 316 A HA 0.034 4.354 4.320 0.000 0.000 0.216 316 A C 2.624 180.226 177.584 0.031 0.000 1.186 316 A CA 1.716 53.778 52.037 0.042 0.000 0.620 316 A CB -1.170 17.842 19.000 0.021 0.000 0.822 316 A HN 0.412 nan 8.150 nan 0.000 0.443 317 V N -1.879 118.051 119.914 0.027 0.000 2.343 317 V HA -0.253 3.867 4.120 0.000 0.000 0.247 317 V C 2.174 178.173 176.094 -0.158 0.000 1.051 317 V CA 1.838 64.088 62.300 -0.084 0.000 1.036 317 V CB -0.933 30.810 31.823 -0.135 0.000 0.654 317 V HN 0.683 nan 8.190 nan 0.000 0.451 318 Y N 0.240 120.598 120.300 0.097 0.000 2.466 318 Y HA 0.386 4.936 4.550 0.000 0.000 0.272 318 Y C 1.853 177.843 175.900 0.151 0.000 1.169 318 Y CA 0.490 58.703 58.100 0.189 0.000 1.285 318 Y CB -0.010 38.571 38.460 0.202 0.000 1.078 318 Y HN 0.352 nan 8.280 nan 0.000 0.523 319 G N 1.201 110.086 108.800 0.141 0.000 2.246 319 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 319 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 319 G C -0.271 174.621 174.900 -0.014 0.000 1.055 319 G CA 0.014 45.133 45.100 0.032 0.000 0.851 319 G HN 0.274 nan 8.290 nan 0.000 0.500 320 L N -0.589 120.661 121.223 0.044 0.000 2.325 320 L HA 0.407 4.747 4.340 0.000 0.000 0.279 320 L C 1.006 177.887 176.870 0.020 0.000 1.054 320 L CA -1.023 53.827 54.840 0.017 0.000 0.804 320 L CB 1.319 43.426 42.059 0.080 0.000 1.200 320 L HN 0.107 nan 8.230 nan 0.000 0.436 321 N N 1.013 119.715 118.700 0.003 0.000 2.878 321 N HA 0.050 4.790 4.740 0.000 0.000 0.282 321 N C -0.406 175.118 175.510 0.025 0.000 1.284 321 N CA 0.116 53.169 53.050 0.005 0.000 1.053 321 N CB 0.102 38.581 38.487 -0.013 0.000 1.382 321 N HN 0.718 nan 8.380 nan 0.000 0.529 322 T N -2.873 111.707 114.554 0.042 0.000 2.618 322 T HA 0.533 4.883 4.350 0.000 0.000 0.293 322 T C 0.446 175.178 174.700 0.052 0.000 1.093 322 T CA 0.159 62.288 62.100 0.049 0.000 1.061 322 T CB 0.566 69.474 68.868 0.066 0.000 1.498 322 T HN 0.195 nan 8.240 nan 0.000 0.494 323 G N -0.373 108.459 108.800 0.053 0.000 2.179 323 G HA2 -0.154 3.806 3.960 0.000 0.000 0.260 323 G HA3 -0.154 3.806 3.960 0.000 0.000 0.260 323 G C -0.131 174.792 174.900 0.040 0.000 0.977 323 G CA 0.355 45.487 45.100 0.053 0.000 0.641 323 G HN 1.187 nan 8.290 nan 0.000 0.533 324 V N 1.159 121.092 119.914 0.032 0.000 2.733 324 V HA 0.482 4.602 4.120 0.000 0.000 0.306 324 V C 0.290 176.395 176.094 0.019 0.000 1.084 324 V CA -0.890 61.424 62.300 0.023 0.000 0.905 324 V CB 2.016 33.850 31.823 0.019 0.000 1.010 324 V HN 0.272 nan 8.190 nan 0.000 0.424 325 I N 4.320 124.900 120.570 0.017 0.000 2.293 325 I HA 0.622 4.792 4.170 0.000 0.000 0.299 325 I C 0.456 176.579 176.117 0.010 0.000 1.153 325 I CA 0.337 61.645 61.300 0.013 0.000 1.302 325 I CB 0.319 38.327 38.000 0.013 0.000 1.460 325 I HN 0.740 nan 8.210 nan 0.000 0.552 326 A N 7.603 130.428 122.820 0.009 0.000 2.574 326 A HA 0.751 5.072 4.320 0.000 0.000 0.297 326 A C -2.880 174.706 177.584 0.004 0.000 1.062 326 A CA -1.523 50.517 52.037 0.006 0.000 0.686 326 A CB 1.467 20.470 19.000 0.005 0.000 1.285 326 A HN 0.277 nan 8.150 nan 0.000 0.403 327 P HA 0.335 nan 4.420 nan 0.000 0.265 327 P C 1.094 178.394 177.300 -0.000 0.000 1.193 327 P CA 2.176 65.277 63.100 0.001 0.000 0.765 327 P CB 0.733 32.433 31.700 -0.000 0.000 0.823 328 G N 1.451 110.251 108.800 -0.001 0.000 2.217 328 G HA2 -0.195 3.766 3.960 0.000 0.000 0.246 328 G HA3 -0.195 3.766 3.960 0.000 0.000 0.246 328 G C 0.187 175.087 174.900 -0.001 0.000 0.990 328 G CA -0.271 44.828 45.100 -0.003 0.000 0.627 328 G HN 0.484 nan 8.290 nan 0.000 0.522 329 K N 1.334 121.736 120.400 0.003 0.000 2.126 329 K HA 0.394 4.714 4.320 0.000 0.000 0.257 329 K C 0.555 177.160 176.600 0.009 0.000 1.007 329 K CA -0.440 55.851 56.287 0.007 0.000 0.928 329 K CB 0.804 33.310 32.500 0.011 0.000 1.013 329 K HN 0.512 nan 8.250 nan 0.000 0.473 330 E N 0.541 120.750 120.200 0.014 0.000 2.414 330 E HA 0.040 4.391 4.350 0.000 0.000 0.263 330 E C -0.236 176.375 176.600 0.017 0.000 1.000 330 E CA -0.102 56.307 56.400 0.016 0.000 0.914 330 E CB 0.504 30.220 29.700 0.025 0.000 0.948 330 E HN 0.514 nan 8.360 nan 0.000 0.444 331 A N 4.386 127.214 122.820 0.013 0.000 3.063 331 A HA 0.059 4.380 4.320 0.000 0.000 0.263 331 A C -0.789 176.803 177.584 0.013 0.000 1.736 331 A CA -0.393 51.651 52.037 0.012 0.000 1.408 331 A CB -0.247 18.758 19.000 0.008 0.000 1.108 331 A HN 0.400 nan 8.150 nan 0.000 0.621 332 D N 1.578 121.989 120.400 0.018 0.000 2.427 332 D HA 0.573 5.213 4.640 0.000 0.000 0.226 332 D C -0.419 175.891 176.300 0.017 0.000 1.076 332 D CA 0.364 54.375 54.000 0.018 0.000 0.849 332 D CB 1.265 42.083 40.800 0.029 0.000 1.052 332 D HN 0.373 nan 8.370 nan 0.000 0.515 333 L N 1.767 122.996 121.223 0.009 0.000 2.409 333 L HA 0.579 4.919 4.340 0.000 0.000 0.262 333 L C -0.422 176.449 176.870 0.002 0.000 0.992 333 L CA -0.933 53.912 54.840 0.009 0.000 0.817 333 L CB 2.386 44.449 42.059 0.007 0.000 1.350 333 L HN 0.094 nan 8.230 nan 0.000 0.411 334 I N 2.599 123.172 120.570 0.006 0.000 2.474 334 I HA 0.475 4.645 4.170 0.000 0.000 0.294 334 I C -0.662 175.457 176.117 0.003 0.000 1.005 334 I CA -0.527 60.773 61.300 0.001 0.000 1.113 334 I CB 2.266 40.270 38.000 0.006 0.000 1.289 334 I HN 0.362 nan 8.210 nan 0.000 0.436 335 I N 6.927 127.497 120.570 -0.001 0.000 2.362 335 I HA 0.512 4.682 4.170 0.000 0.000 0.289 335 I C -0.251 175.869 176.117 0.004 0.000 0.994 335 I CA -0.481 60.821 61.300 0.003 0.000 1.158 335 I CB 1.326 39.327 38.000 0.002 0.000 1.315 335 I HN 0.579 nan 8.210 nan 0.000 0.451 336 M N 3.681 123.286 119.600 0.009 0.000 2.618 336 M HA 0.746 5.226 4.480 0.000 0.000 0.281 336 M C -1.883 174.425 176.300 0.012 0.000 1.267 336 M CA -0.656 54.650 55.300 0.011 0.000 0.845 336 M CB 2.793 35.402 32.600 0.014 0.000 1.732 336 M HN 0.281 nan 8.290 nan 0.000 0.461 337 D N -0.205 120.203 120.400 0.013 0.000 2.596 337 D HA 0.405 5.045 4.640 0.000 0.000 0.262 337 D C -1.353 174.955 176.300 0.013 0.000 1.210 337 D CA -0.017 53.990 54.000 0.012 0.000 0.873 337 D CB 2.704 43.510 40.800 0.011 0.000 1.408 337 D HN 0.824 nan 8.370 nan 0.000 0.441 338 T N 1.376 115.937 114.554 0.012 0.000 2.946 338 T HA 0.248 4.599 4.350 0.000 0.000 0.312 338 T C -2.292 172.415 174.700 0.011 0.000 1.066 338 T CA -0.666 61.441 62.100 0.011 0.000 1.138 338 T CB 0.438 69.312 68.868 0.010 0.000 1.014 338 T HN 0.154 nan 8.240 nan 0.000 0.544 339 P HA 0.267 nan 4.420 nan 0.000 0.279 339 P C -0.118 177.188 177.300 0.010 0.000 1.252 339 P CA -0.685 62.422 63.100 0.011 0.000 0.811 339 P CB 0.544 32.251 31.700 0.011 0.000 1.035 340 L N 1.275 122.504 121.223 0.010 0.000 2.578 340 L HA 0.081 4.421 4.340 0.000 0.000 0.279 340 L C 1.824 178.699 176.870 0.008 0.000 1.227 340 L CA 1.485 56.331 54.840 0.009 0.000 0.900 340 L CB -1.005 41.059 42.059 0.009 0.000 1.144 340 L HN 0.891 nan 8.230 nan 0.000 0.496 341 G N 2.046 110.850 108.800 0.007 0.000 2.199 341 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 341 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 341 G C 0.451 175.354 174.900 0.006 0.000 0.982 341 G CA 0.301 45.405 45.100 0.006 0.000 0.632 341 G HN 0.674 nan 8.290 nan 0.000 0.529 342 S N -0.006 115.698 115.700 0.007 0.000 2.572 342 S HA 0.378 4.848 4.470 0.000 0.000 0.279 342 S C 2.146 176.750 174.600 0.007 0.000 1.341 342 S CA 0.558 58.762 58.200 0.007 0.000 1.043 342 S CB 1.362 64.567 63.200 0.008 0.000 0.887 342 S HN 1.613 nan 8.310 nan 0.000 0.516 343 V N 2.762 122.679 119.914 0.006 0.000 2.720 343 V HA 0.183 4.303 4.120 0.000 0.000 0.256 343 V C 1.073 177.172 176.094 0.007 0.000 1.082 343 V CA 1.140 63.444 62.300 0.006 0.000 1.101 343 V CB -1.780 30.047 31.823 0.006 0.000 0.693 343 V HN 0.894 nan 8.190 nan 0.000 0.479 344 A N 0.396 123.221 122.820 0.008 0.000 2.388 344 A HA 0.385 4.705 4.320 0.000 0.000 0.257 344 A C 1.071 178.660 177.584 0.008 0.000 1.095 344 A CA -0.052 51.990 52.037 0.009 0.000 0.791 344 A CB 0.307 19.312 19.000 0.010 0.000 1.029 344 A HN 0.542 nan 8.150 nan 0.000 0.489 345 E N 0.189 120.394 120.200 0.008 0.000 2.385 345 E HA -0.001 4.349 4.350 0.000 0.000 0.194 345 E C -0.335 176.271 176.600 0.009 0.000 1.013 345 E CA 0.742 57.147 56.400 0.008 0.000 0.866 345 E CB 0.229 29.934 29.700 0.007 0.000 0.832 345 E HN 0.880 nan 8.360 nan 0.000 0.500 346 D N -1.753 118.653 120.400 0.010 0.000 2.664 346 D HA 0.268 4.908 4.640 0.000 0.000 0.292 346 D C 0.555 176.863 176.300 0.013 0.000 1.214 346 D CA -0.334 53.672 54.000 0.011 0.000 0.932 346 D CB 0.501 41.307 40.800 0.011 0.000 1.420 346 D HN -0.164 nan 8.370 nan 0.000 0.471 347 A N -0.047 122.782 122.820 0.014 0.000 1.902 347 A HA -0.128 4.193 4.320 0.000 0.000 0.217 347 A C 2.019 179.614 177.584 0.019 0.000 1.181 347 A CA 1.728 53.775 52.037 0.016 0.000 0.623 347 A CB -0.729 18.281 19.000 0.017 0.000 0.818 347 A HN 0.512 nan 8.150 nan 0.000 0.443 348 M N -0.437 119.174 119.600 0.019 0.000 2.117 348 M HA -0.083 4.397 4.480 0.000 0.000 0.262 348 M C 2.323 178.635 176.300 0.020 0.000 1.065 348 M CA 1.392 56.705 55.300 0.022 0.000 1.114 348 M CB -1.988 30.625 32.600 0.021 0.000 1.361 348 M HN 0.472 nan 8.290 nan 0.000 0.408 349 G N -0.081 108.729 108.800 0.016 0.000 2.440 349 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 349 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 349 G C 1.672 176.581 174.900 0.014 0.000 1.154 349 G CA 1.302 46.410 45.100 0.014 0.000 0.767 349 G HN 0.544 nan 8.290 nan 0.000 0.552 350 A N 0.744 123.572 122.820 0.014 0.000 1.877 350 A HA 0.049 4.369 4.320 0.000 0.000 0.216 350 A C 2.407 179.999 177.584 0.013 0.000 1.186 350 A CA 1.318 53.363 52.037 0.013 0.000 0.620 350 A CB -0.360 18.648 19.000 0.012 0.000 0.822 350 A HN 0.374 nan 8.150 nan 0.000 0.443 351 I N -0.168 120.412 120.570 0.017 0.000 2.179 351 I HA -0.292 3.879 4.170 0.000 0.000 0.242 351 I C 2.947 179.077 176.117 0.020 0.000 1.088 351 I CA 1.145 62.457 61.300 0.020 0.000 1.357 351 I CB -0.315 37.703 38.000 0.030 0.000 1.051 351 I HN 0.350 nan 8.210 nan 0.000 0.409 352 A N 0.536 123.369 122.820 0.022 0.000 1.972 352 A HA -0.103 4.217 4.320 0.000 0.000 0.219 352 A C 2.399 179.993 177.584 0.016 0.000 1.169 352 A CA 1.743 53.792 52.037 0.021 0.000 0.635 352 A CB -0.681 18.331 19.000 0.020 0.000 0.810 352 A HN 0.447 nan 8.150 nan 0.000 0.446 353 A N -2.150 120.678 122.820 0.013 0.000 2.169 353 A HA 0.399 4.720 4.320 0.000 0.000 0.212 353 A C 1.854 179.443 177.584 0.008 0.000 1.153 353 A CA 1.298 53.341 52.037 0.010 0.000 0.756 353 A CB -0.721 18.284 19.000 0.009 0.000 0.813 353 A HN 1.844 nan 8.150 nan 0.000 0.471 354 G N -0.878 107.927 108.800 0.008 0.000 2.176 354 G HA2 -0.174 3.786 3.960 0.000 0.000 0.232 354 G HA3 -0.174 3.786 3.960 0.000 0.000 0.232 354 G C -0.414 174.486 174.900 0.001 0.000 0.986 354 G CA 0.133 45.235 45.100 0.003 0.000 0.643 354 G HN 0.444 nan 8.290 nan 0.000 0.522 355 D N 0.742 121.144 120.400 0.004 0.000 2.249 355 D HA 0.440 5.080 4.640 0.000 0.000 0.246 355 D C 1.197 177.499 176.300 0.004 0.000 1.114 355 D CA -0.286 53.716 54.000 0.004 0.000 0.854 355 D CB 0.997 41.800 40.800 0.006 0.000 1.132 355 D HN 0.331 nan 8.370 nan 0.000 0.461 356 I N 4.735 125.307 120.570 0.002 0.000 2.668 356 I HA -0.010 4.160 4.170 0.000 0.000 0.285 356 I C -1.728 174.394 176.117 0.009 0.000 1.168 356 I CA -1.123 60.179 61.300 0.004 0.000 1.424 356 I CB 0.206 38.208 38.000 0.003 0.000 1.377 356 I HN 0.073 nan 8.210 nan 0.000 0.560 357 P HA 0.104 nan 4.420 nan 0.000 0.274 357 P C -0.133 177.177 177.300 0.017 0.000 1.237 357 P CA -0.329 62.779 63.100 0.015 0.000 0.793 357 P CB 0.590 32.300 31.700 0.017 0.000 0.977 358 G N 1.826 110.636 108.800 0.017 0.000 2.355 358 G HA2 0.448 4.408 3.960 0.000 0.000 0.276 358 G HA3 0.448 4.408 3.960 0.000 0.000 0.276 358 G C -0.202 174.709 174.900 0.018 0.000 1.198 358 G CA -0.612 44.499 45.100 0.019 0.000 0.876 358 G HN 0.406 nan 8.290 nan 0.000 0.478 359 I N 2.569 123.151 120.570 0.021 0.000 2.315 359 I HA 0.103 4.273 4.170 0.000 0.000 0.291 359 I C 1.404 177.528 176.117 0.011 0.000 1.006 359 I CA -0.366 60.941 61.300 0.012 0.000 1.265 359 I CB 1.924 39.928 38.000 0.007 0.000 1.387 359 I HN 0.673 nan 8.210 nan 0.000 0.475 360 S N 5.391 121.093 115.700 0.005 0.000 2.444 360 S HA 0.196 4.666 4.470 0.000 0.000 0.223 360 S C 0.478 175.073 174.600 -0.008 0.000 1.054 360 S CA -0.020 58.183 58.200 0.005 0.000 0.947 360 S CB 0.350 63.554 63.200 0.008 0.000 0.850 360 S HN 0.347 nan 8.310 nan 0.000 0.527 361 V N 1.955 121.860 119.914 -0.014 0.000 2.656 361 V HA 0.665 4.785 4.120 0.000 0.000 0.307 361 V C -1.095 174.978 176.094 -0.035 0.000 1.051 361 V CA -0.725 61.561 62.300 -0.024 0.000 0.893 361 V CB 1.964 33.780 31.823 -0.013 0.000 0.999 361 V HN 0.353 nan 8.190 nan 0.000 0.426 362 V N 5.716 125.597 119.914 -0.055 0.000 2.540 362 V HA 0.544 4.664 4.120 0.000 0.000 0.302 362 V C -0.479 175.592 176.094 -0.039 0.000 1.035 362 V CA -0.533 61.736 62.300 -0.052 0.000 0.873 362 V CB 1.805 33.576 31.823 -0.086 0.000 0.992 362 V HN 0.627 nan 8.190 nan 0.000 0.428 363 L N 5.599 126.809 121.223 -0.022 0.000 2.329 363 L HA 0.675 5.015 4.340 0.000 0.000 0.279 363 L C -0.761 176.105 176.870 -0.008 0.000 1.014 363 L CA -0.533 54.299 54.840 -0.013 0.000 0.814 363 L CB 1.965 44.021 42.059 -0.005 0.000 1.257 363 L HN 0.458 nan 8.230 nan 0.000 0.424 364 I N 2.429 122.996 120.570 -0.005 0.000 2.447 364 I HA 0.251 4.422 4.170 0.000 0.000 0.287 364 I C -0.573 175.548 176.117 0.007 0.000 1.023 364 I CA -0.508 60.794 61.300 0.003 0.000 1.083 364 I CB 1.798 39.799 38.000 0.002 0.000 1.245 364 I HN 0.644 nan 8.210 nan 0.000 0.434 365 D N 5.210 125.617 120.400 0.011 0.000 2.751 365 D HA -0.205 4.435 4.640 0.000 0.000 0.233 365 D C 1.190 177.494 176.300 0.006 0.000 1.149 365 D CA 1.646 55.652 54.000 0.010 0.000 0.682 365 D CB -0.911 39.895 40.800 0.011 0.000 1.068 365 D HN 1.168 nan 8.370 nan 0.000 0.429 366 G N -0.941 107.862 108.800 0.005 0.000 2.212 366 G HA2 -0.342 3.618 3.960 0.000 0.000 0.266 366 G HA3 -0.342 3.618 3.960 0.000 0.000 0.266 366 G C 0.042 174.942 174.900 0.001 0.000 0.978 366 G CA 0.541 45.643 45.100 0.003 0.000 0.632 366 G HN 0.418 nan 8.290 nan 0.000 0.537 367 E N 0.646 120.846 120.200 0.001 0.000 2.227 367 E HA 0.574 4.925 4.350 0.000 0.000 0.282 367 E C 0.500 177.098 176.600 -0.005 0.000 1.015 367 E CA 0.157 56.557 56.400 -0.000 0.000 0.823 367 E CB 1.423 31.124 29.700 0.002 0.000 1.081 367 E HN 0.724 nan 8.360 nan 0.000 0.396 368 A N 3.019 125.835 122.820 -0.005 0.000 2.473 368 A HA 0.163 4.484 4.320 0.000 0.000 0.282 368 A C 1.175 178.750 177.584 -0.015 0.000 1.163 368 A CA -0.255 51.775 52.037 -0.011 0.000 0.827 368 A CB -0.392 18.604 19.000 -0.007 0.000 1.098 368 A HN 0.470 nan 8.150 nan 0.000 0.515 369 V N 1.570 121.467 119.914 -0.029 0.000 3.565 369 V HA 0.262 4.382 4.120 0.000 0.000 0.260 369 V C 0.389 176.442 176.094 -0.067 0.000 1.231 369 V CA 0.263 62.543 62.300 -0.033 0.000 1.100 369 V CB -0.574 31.229 31.823 -0.034 0.000 0.807 369 V HN 0.404 nan 8.190 nan 0.000 0.454 370 V N 1.336 121.191 119.914 -0.100 0.000 2.638 370 V HA 0.513 4.633 4.120 0.000 0.000 0.306 370 V C 0.845 176.900 176.094 -0.065 0.000 1.052 370 V CA 0.526 62.737 62.300 -0.149 0.000 0.885 370 V CB 1.818 33.444 31.823 -0.329 0.000 0.999 370 V HN 0.456 nan 8.190 nan 0.000 0.424 371 T N -0.235 114.308 114.554 -0.018 0.000 2.975 371 T HA 0.345 4.695 4.350 0.000 0.000 0.257 371 T C 0.230 174.939 174.700 0.015 0.000 1.003 371 T CA -0.099 62.001 62.100 0.001 0.000 0.932 371 T CB 0.287 69.162 68.868 0.012 0.000 1.087 371 T HN 0.509 nan 8.240 nan 0.000 0.512 372 K N 1.212 121.632 120.400 0.034 0.000 2.575 372 K HA 0.399 4.719 4.320 0.000 0.000 0.255 372 K C -1.132 175.537 176.600 0.115 0.000 0.953 372 K CA -0.326 55.993 56.287 0.054 0.000 0.840 372 K CB 2.151 34.683 32.500 0.053 0.000 1.303 372 K HN 0.031 nan 8.250 nan 0.000 0.438 373 S N 2.553 118.317 115.700 0.106 0.000 2.537 373 S HA 0.051 4.522 4.470 0.000 0.000 0.286 373 S C 1.093 175.836 174.600 0.239 0.000 1.299 373 S CA -0.126 58.211 58.200 0.227 0.000 1.067 373 S CB 0.505 63.776 63.200 0.120 0.000 0.864 373 S HN 0.720 nan 8.310 nan 0.000 0.494 374 R N 3.548 124.233 120.500 0.308 0.000 2.297 374 R HA 0.200 4.540 4.340 0.000 0.000 0.197 374 R C 0.523 176.828 176.300 0.009 0.000 0.943 374 R CA 0.440 56.548 56.100 0.014 0.000 1.038 374 R CB -0.119 30.040 30.300 -0.234 0.000 0.957 374 R HN 0.460 nan 8.270 nan 0.000 0.484 375 N N 0.675 119.418 118.700 0.072 0.000 2.516 375 N HA -0.024 4.716 4.740 0.000 0.000 0.197 375 N C 0.223 175.762 175.510 0.048 0.000 1.064 375 N CA 1.156 54.237 53.050 0.052 0.000 0.866 375 N CB 0.506 39.036 38.487 0.072 0.000 1.255 375 N HN 0.328 nan 8.380 nan 0.000 0.447 376 T N 0.942 115.533 114.554 0.060 0.000 2.868 376 T HA 0.318 4.668 4.350 0.000 0.000 0.292 376 T C -2.412 172.307 174.700 0.032 0.000 1.028 376 T CA -1.294 60.831 62.100 0.041 0.000 1.059 376 T CB 1.004 69.896 68.868 0.040 0.000 0.991 376 T HN -0.057 nan 8.240 nan 0.000 0.531 377 P HA 0.220 nan 4.420 nan 0.000 0.270 377 P C -2.616 174.697 177.300 0.022 0.000 1.227 377 P CA -1.386 61.725 63.100 0.019 0.000 0.788 377 P CB -0.880 30.829 31.700 0.014 0.000 0.926 378 P HA 0.115 nan 4.420 nan 0.000 0.276 378 P C -0.342 176.968 177.300 0.017 0.000 1.235 378 P CA 0.007 63.119 63.100 0.019 0.000 0.772 378 P CB 0.256 31.966 31.700 0.016 0.000 0.871 379 A N 3.859 126.690 122.820 0.017 0.000 2.511 379 A HA -0.008 4.313 4.320 0.000 0.000 0.242 379 A C 1.684 179.276 177.584 0.013 0.000 1.069 379 A CA -0.059 51.987 52.037 0.015 0.000 0.763 379 A CB -0.166 18.843 19.000 0.014 0.000 1.001 379 A HN 0.658 nan 8.150 nan 0.000 0.498 380 K N 1.452 121.859 120.400 0.011 0.000 2.026 380 K HA -0.111 4.209 4.320 0.000 0.000 0.208 380 K C 0.285 176.891 176.600 0.009 0.000 1.048 380 K CA 1.326 57.619 56.287 0.010 0.000 0.929 380 K CB -0.051 32.455 32.500 0.009 0.000 0.713 380 K HN 0.730 nan 8.250 nan 0.000 0.439 381 R N 0.379 120.885 120.500 0.009 0.000 2.337 381 R HA 0.359 4.700 4.340 0.000 0.000 0.319 381 R C -1.250 175.056 176.300 0.009 0.000 0.954 381 R CA -0.515 55.590 56.100 0.009 0.000 0.840 381 R CB 1.986 32.291 30.300 0.008 0.000 1.164 381 R HN 0.148 nan 8.270 nan 0.000 0.472 382 A N 2.300 125.126 122.820 0.009 0.000 2.309 382 A HA 0.677 4.998 4.320 0.000 0.000 0.298 382 A C 0.180 177.769 177.584 0.008 0.000 1.165 382 A CA -0.549 51.493 52.037 0.010 0.000 0.821 382 A CB 0.864 19.871 19.000 0.011 0.000 1.102 382 A HN 0.787 nan 8.150 nan 0.000 0.500 383 A N 2.653 125.477 122.820 0.007 0.000 2.425 383 A HA 0.544 4.864 4.320 0.000 0.000 0.242 383 A C 0.170 177.757 177.584 0.005 0.000 1.077 383 A CA 0.044 52.084 52.037 0.005 0.000 0.781 383 A CB 0.212 19.213 19.000 0.003 0.000 1.020 383 A HN 0.654 nan 8.150 nan 0.000 0.494 384 K N 1.886 122.289 120.400 0.005 0.000 2.471 384 K HA 0.395 4.715 4.320 0.000 0.000 0.252 384 K C -1.163 175.440 176.600 0.004 0.000 0.938 384 K CA -0.213 56.077 56.287 0.005 0.000 0.796 384 K CB 1.801 34.304 32.500 0.006 0.000 1.161 384 K HN 0.653 nan 8.250 nan 0.000 0.425 385 I N 5.114 125.686 120.570 0.004 0.000 2.363 385 I HA 0.096 4.266 4.170 0.000 0.000 0.292 385 I C 0.725 176.845 176.117 0.004 0.000 1.075 385 I CA -0.221 61.081 61.300 0.004 0.000 1.333 385 I CB 0.191 38.193 38.000 0.003 0.000 1.415 385 I HN 0.282 nan 8.210 nan 0.000 0.502 386 L N 0.000 121.225 121.223 0.004 0.000 2.949 386 L HA 0.000 4.340 4.340 0.000 0.000 0.249 386 L CA 0.000 54.842 54.840 0.004 0.000 0.813 386 L CB 0.000 42.061 42.059 0.004 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502