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_B 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 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 K N 1.465 121.866 120.400 0.001 0.000 2.427 3 K HA 0.747 5.067 4.320 0.000 0.000 0.252 3 K C -1.393 175.208 176.600 0.001 0.000 0.931 3 K CA -0.310 55.978 56.287 0.001 0.000 0.793 3 K CB 2.144 34.644 32.500 0.001 0.000 1.211 3 K HN 0.732 nan 8.250 nan 0.000 0.426 4 T N 4.220 118.775 114.554 0.001 0.000 2.886 4 T HA 0.505 4.855 4.350 0.000 0.000 0.292 4 T C -0.750 173.951 174.700 0.002 0.000 1.012 4 T CA -0.583 61.518 62.100 0.002 0.000 0.982 4 T CB 0.703 69.572 68.868 0.001 0.000 1.018 4 T HN 0.439 nan 8.240 nan 0.000 0.451 5 I N 3.523 124.095 120.570 0.002 0.000 2.436 5 I HA 0.480 4.650 4.170 0.000 0.000 0.289 5 I C -0.491 175.627 176.117 0.002 0.000 1.010 5 I CA -0.873 60.428 61.300 0.002 0.000 1.098 5 I CB 1.706 39.707 38.000 0.002 0.000 1.266 5 I HN 0.472 nan 8.210 nan 0.000 0.434 6 I N 7.014 127.586 120.570 0.003 0.000 2.304 6 I HA 0.297 4.467 4.170 0.000 0.000 0.291 6 I C 0.136 176.255 176.117 0.003 0.000 1.018 6 I CA -0.465 60.837 61.300 0.003 0.000 1.260 6 I CB 0.712 38.714 38.000 0.003 0.000 1.390 6 I HN 0.622 nan 8.210 nan 0.000 0.475 7 K N 4.394 124.796 120.400 0.003 0.000 2.258 7 K HA 0.493 4.813 4.320 0.000 0.000 0.236 7 K C 0.193 176.795 176.600 0.004 0.000 1.008 7 K CA -0.866 55.423 56.287 0.004 0.000 0.869 7 K CB 1.073 33.575 32.500 0.003 0.000 1.171 7 K HN 0.399 nan 8.250 nan 0.000 0.447 8 N N 0.071 118.774 118.700 0.004 0.000 2.758 8 N HA -0.154 4.586 4.740 0.000 0.000 0.248 8 N C -1.427 174.086 175.510 0.005 0.000 1.076 8 N CA 0.432 53.485 53.050 0.004 0.000 0.696 8 N CB -1.414 37.075 38.487 0.004 0.000 0.979 8 N HN 0.679 nan 8.380 nan 0.000 0.550 9 I N -0.370 120.204 120.570 0.005 0.000 2.416 9 I HA 0.229 4.399 4.170 0.000 0.000 0.288 9 I C 1.928 178.049 176.117 0.006 0.000 1.051 9 I CA 0.198 61.502 61.300 0.006 0.000 1.375 9 I CB 1.084 39.088 38.000 0.006 0.000 1.407 9 I HN 0.312 nan 8.210 nan 0.000 0.516 10 G N 5.608 114.412 108.800 0.007 0.000 2.403 10 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 10 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 10 G C 0.571 175.476 174.900 0.008 0.000 1.154 10 G CA 0.409 45.513 45.100 0.007 0.000 0.784 10 G HN 0.563 nan 8.290 nan 0.000 0.538 11 K N -0.397 120.008 120.400 0.009 0.000 2.550 11 K HA 0.505 4.825 4.320 0.000 0.000 0.252 11 K C -1.699 174.908 176.600 0.011 0.000 0.943 11 K CA -0.708 55.584 56.287 0.010 0.000 0.806 11 K CB 1.603 34.110 32.500 0.011 0.000 1.289 11 K HN -0.029 nan 8.250 nan 0.000 0.435 12 I N 4.385 124.961 120.570 0.011 0.000 2.330 12 I HA 0.285 4.455 4.170 0.000 0.000 0.289 12 I C -0.618 175.507 176.117 0.014 0.000 1.001 12 I CA -1.157 60.150 61.300 0.012 0.000 1.193 12 I CB 1.806 39.812 38.000 0.010 0.000 1.345 12 I HN 0.213 nan 8.210 nan 0.000 0.461 13 V N 5.545 125.469 119.914 0.017 0.000 2.347 13 V HA 0.112 4.232 4.120 0.000 0.000 0.280 13 V C 1.064 177.170 176.094 0.020 0.000 1.021 13 V CA -0.189 62.123 62.300 0.019 0.000 0.847 13 V CB 1.482 33.320 31.823 0.025 0.000 0.990 13 V HN 0.948 nan 8.190 nan 0.000 0.444 14 S N 3.162 118.872 115.700 0.018 0.000 2.436 14 S HA 0.104 4.574 4.470 0.000 0.000 0.228 14 S C 1.671 176.283 174.600 0.020 0.000 1.014 14 S CA 0.889 59.099 58.200 0.017 0.000 0.950 14 S CB 0.018 63.226 63.200 0.013 0.000 0.784 14 S HN 1.871 nan 8.310 nan 0.000 0.504 15 G N 1.039 109.852 108.800 0.023 0.000 2.199 15 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 15 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 15 G C -0.221 174.690 174.900 0.018 0.000 0.982 15 G CA 0.255 45.370 45.100 0.025 0.000 0.632 15 G HN 0.678 nan 8.290 nan 0.000 0.529 16 D N 0.219 120.627 120.400 0.013 0.000 2.359 16 D HA 0.425 5.065 4.640 0.000 0.000 0.230 16 D C 1.500 177.802 176.300 0.003 0.000 1.118 16 D CA -0.634 53.371 54.000 0.008 0.000 0.844 16 D CB 0.591 41.395 40.800 0.007 0.000 1.059 16 D HN 0.132 nan 8.370 nan 0.000 0.493 17 I N 3.678 124.247 120.570 -0.002 0.000 2.567 17 I HA -0.234 3.936 4.170 0.000 0.000 0.257 17 I C 1.719 177.832 176.117 -0.006 0.000 1.184 17 I CA 1.074 62.370 61.300 -0.007 0.000 1.451 17 I CB 0.295 38.285 38.000 -0.016 0.000 1.089 17 I HN 0.300 nan 8.210 nan 0.000 0.441 18 K N 0.136 120.534 120.400 -0.005 0.000 2.228 18 K HA 0.030 4.350 4.320 0.000 0.000 0.202 18 K C 0.284 176.883 176.600 -0.002 0.000 1.051 18 K CA 1.061 57.345 56.287 -0.005 0.000 0.960 18 K CB 0.100 32.597 32.500 -0.005 0.000 0.743 18 K HN 0.333 nan 8.250 nan 0.000 0.458 19 S N -0.074 115.626 115.700 0.000 0.000 2.386 19 S HA 0.250 4.720 4.470 0.000 0.000 0.152 19 S C -2.617 171.985 174.600 0.005 0.000 1.511 19 S CA -1.118 57.083 58.200 0.002 0.000 1.246 19 S CB 1.363 64.564 63.200 0.002 0.000 1.338 19 S HN -0.142 nan 8.310 nan 0.000 0.409 20 P HA 0.052 nan 4.420 nan 0.000 0.223 20 P C -0.080 177.227 177.300 0.012 0.000 1.151 20 P CA 0.649 63.755 63.100 0.010 0.000 0.787 20 P CB 0.199 31.905 31.700 0.010 0.000 0.788 21 V N 0.343 120.262 119.914 0.009 0.000 2.588 21 V HA 0.277 4.397 4.120 0.000 0.000 0.304 21 V C -0.217 175.882 176.094 0.008 0.000 1.042 21 V CA -0.786 61.520 62.300 0.010 0.000 0.877 21 V CB 2.269 34.098 31.823 0.009 0.000 0.996 21 V HN -0.166 nan 8.190 nan 0.000 0.425 22 L N 4.314 125.542 121.223 0.008 0.000 2.282 22 L HA 0.476 4.816 4.340 0.000 0.000 0.288 22 L C 0.065 176.938 176.870 0.006 0.000 1.033 22 L CA -0.634 54.210 54.840 0.007 0.000 0.807 22 L CB 1.452 43.515 42.059 0.007 0.000 1.209 22 L HN 0.539 nan 8.230 nan 0.000 0.423 23 Q N 4.010 123.813 119.800 0.005 0.000 2.837 23 Q HA 0.507 4.847 4.340 0.000 0.000 0.235 23 Q C -0.304 175.699 176.000 0.004 0.000 1.348 23 Q CA -0.051 55.755 55.803 0.005 0.000 0.990 23 Q CB 0.761 29.502 28.738 0.004 0.000 1.570 23 Q HN 0.682 nan 8.270 nan 0.000 0.575 24 A N 1.316 124.139 122.820 0.005 0.000 2.599 24 A HA 0.573 4.893 4.320 0.000 0.000 0.290 24 A C -0.827 176.760 177.584 0.005 0.000 1.101 24 A CA -0.651 51.388 52.037 0.004 0.000 0.674 24 A CB 1.170 20.172 19.000 0.004 0.000 1.277 24 A HN 0.385 nan 8.150 nan 0.000 0.419 25 D N -0.996 119.406 120.400 0.005 0.000 2.539 25 D HA 0.284 4.924 4.640 0.000 0.000 0.232 25 D C -0.251 176.052 176.300 0.005 0.000 1.256 25 D CA 0.363 54.366 54.000 0.005 0.000 0.810 25 D CB 0.474 41.276 40.800 0.004 0.000 1.090 25 D HN 0.328 nan 8.370 nan 0.000 0.519 26 T N 0.569 115.125 114.554 0.004 0.000 2.952 26 T HA 0.579 4.929 4.350 0.000 0.000 0.305 26 T C -0.606 174.096 174.700 0.004 0.000 1.064 26 T CA -0.488 61.614 62.100 0.004 0.000 1.008 26 T CB 1.868 70.738 68.868 0.003 0.000 1.078 26 T HN 0.026 nan 8.240 nan 0.000 0.459 27 I N 2.290 122.862 120.570 0.004 0.000 2.498 27 I HA 0.520 4.690 4.170 0.000 0.000 0.290 27 I C -0.691 175.428 176.117 0.003 0.000 1.032 27 I CA -1.195 60.107 61.300 0.004 0.000 1.073 27 I CB 2.179 40.182 38.000 0.005 0.000 1.251 27 I HN 0.289 nan 8.210 nan 0.000 0.426 28 V N 6.782 126.698 119.914 0.003 0.000 2.398 28 V HA 0.406 4.526 4.120 0.000 0.000 0.286 28 V C -0.049 176.047 176.094 0.002 0.000 1.026 28 V CA -0.688 61.613 62.300 0.002 0.000 0.868 28 V CB 1.846 33.669 31.823 0.002 0.000 0.982 28 V HN 0.391 nan 8.190 nan 0.000 0.443 29 V N 4.759 124.675 119.914 0.002 0.000 2.417 29 V HA 0.503 4.623 4.120 0.000 0.000 0.291 29 V C -0.157 175.938 176.094 0.001 0.000 1.024 29 V CA -0.497 61.804 62.300 0.002 0.000 0.861 29 V CB 1.669 33.494 31.823 0.003 0.000 0.985 29 V HN 0.944 nan 8.190 nan 0.000 0.436 30 E N 2.981 123.182 120.200 0.001 0.000 2.246 30 E HA 0.334 4.684 4.350 0.000 0.000 0.266 30 E C -1.057 175.543 176.600 -0.001 0.000 0.880 30 E CA -0.664 55.736 56.400 0.000 0.000 0.762 30 E CB 1.541 31.241 29.700 -0.001 0.000 1.180 30 E HN 0.732 nan 8.360 nan 0.000 0.416 31 D N 2.370 122.770 120.400 -0.001 0.000 2.701 31 D HA -0.219 4.421 4.640 0.000 0.000 0.235 31 D C 0.836 177.135 176.300 -0.001 0.000 1.155 31 D CA 1.730 55.729 54.000 -0.001 0.000 0.649 31 D CB -1.121 39.677 40.800 -0.003 0.000 1.050 31 D HN 1.029 nan 8.370 nan 0.000 0.425 32 G N -1.558 107.242 108.800 0.001 0.000 2.176 32 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 32 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 32 G C 0.264 175.166 174.900 0.003 0.000 0.979 32 G CA 0.491 45.593 45.100 0.002 0.000 0.641 32 G HN 0.498 nan 8.290 nan 0.000 0.530 33 L N 0.211 121.435 121.223 0.002 0.000 2.341 33 L HA 0.647 4.987 4.340 0.000 0.000 0.267 33 L C 0.709 177.580 176.870 0.003 0.000 1.009 33 L CA -1.448 53.393 54.840 0.002 0.000 0.819 33 L CB 1.875 43.934 42.059 -0.001 0.000 1.323 33 L HN -0.021 nan 8.230 nan 0.000 0.425 34 I N 1.445 122.017 120.570 0.004 0.000 2.517 34 I HA 0.041 4.211 4.170 0.000 0.000 0.285 34 I C 0.941 177.060 176.117 0.002 0.000 1.106 34 I CA 0.358 61.660 61.300 0.004 0.000 1.402 34 I CB 1.418 39.421 38.000 0.006 0.000 1.399 34 I HN 0.834 nan 8.210 nan 0.000 0.535 35 A N 5.617 128.438 122.820 0.002 0.000 1.963 35 A HA 0.693 5.013 4.320 0.000 0.000 0.207 35 A C 0.833 178.418 177.584 0.001 0.000 1.243 35 A CA 0.759 52.796 52.037 0.001 0.000 0.728 35 A CB 0.256 19.257 19.000 0.000 0.000 0.895 35 A HN 0.735 nan 8.150 nan 0.000 0.467 36 A N -0.872 121.949 122.820 0.002 0.000 2.574 36 A HA 0.685 5.005 4.320 0.000 0.000 0.297 36 A C -1.479 176.106 177.584 0.002 0.000 1.062 36 A CA -0.375 51.663 52.037 0.002 0.000 0.686 36 A CB 0.778 19.779 19.000 0.001 0.000 1.285 36 A HN 0.291 nan 8.150 nan 0.000 0.403 37 I N 1.234 121.805 120.570 0.003 0.000 2.499 37 I HA 0.733 4.903 4.170 0.000 0.000 0.288 37 I C 0.641 176.759 176.117 0.003 0.000 1.048 37 I CA 0.048 61.349 61.300 0.003 0.000 1.062 37 I CB 2.299 40.302 38.000 0.004 0.000 1.238 37 I HN 1.086 nan 8.210 nan 0.000 0.426 38 G N 3.362 112.163 108.800 0.003 0.000 2.565 38 G HA2 0.586 4.546 3.960 0.000 0.000 0.142 38 G HA3 0.586 4.546 3.960 0.000 0.000 0.142 38 G C -0.815 174.087 174.900 0.003 0.000 1.181 38 G CA 0.116 45.218 45.100 0.003 0.000 1.066 38 G HN 0.787 nan 8.290 nan 0.000 0.530 39 G N -1.192 107.610 108.800 0.002 0.000 2.971 39 G HA2 0.528 4.488 3.960 0.000 0.000 0.235 39 G HA3 0.528 4.488 3.960 0.000 0.000 0.235 39 G C 0.408 175.309 174.900 0.002 0.000 1.351 39 G CA 0.269 45.371 45.100 0.002 0.000 1.039 39 G HN 0.499 nan 8.290 nan 0.000 0.563 40 E N 0.416 120.618 120.200 0.002 0.000 2.267 40 E HA -0.157 4.193 4.350 0.000 0.000 0.197 40 E C 2.255 178.856 176.600 0.002 0.000 0.998 40 E CA 1.066 57.467 56.400 0.002 0.000 0.830 40 E CB 0.114 29.816 29.700 0.002 0.000 0.751 40 E HN 0.646 nan 8.360 nan 0.000 0.491 41 E N 1.525 121.726 120.200 0.002 0.000 2.171 41 E HA -0.221 4.129 4.350 0.000 0.000 0.197 41 E C 1.892 178.493 176.600 0.001 0.000 0.997 41 E CA 1.001 57.402 56.400 0.001 0.000 0.810 41 E CB -0.517 29.184 29.700 0.001 0.000 0.738 41 E HN 0.376 nan 8.360 nan 0.000 0.467 42 L N -0.149 121.075 121.223 0.001 0.000 2.456 42 L HA -0.020 4.320 4.340 0.000 0.000 0.224 42 L C 2.537 179.408 176.870 0.001 0.000 1.148 42 L CA 0.435 55.276 54.840 0.001 0.000 0.825 42 L CB -0.342 41.718 42.059 0.002 0.000 0.937 42 L HN 0.091 nan 8.230 nan 0.000 0.450 43 M N -0.402 119.199 119.600 0.002 0.000 2.419 43 M HA -0.038 4.442 4.480 0.000 0.000 0.264 43 M C 1.045 177.346 176.300 0.001 0.000 1.082 43 M CA 0.656 55.957 55.300 0.002 0.000 1.119 43 M CB -0.558 32.043 32.600 0.002 0.000 1.398 43 M HN 0.075 nan 8.290 nan 0.000 0.453 44 K N 2.253 122.654 120.400 0.001 0.000 2.451 44 K HA -0.079 4.242 4.320 0.000 0.000 0.280 44 K C -0.487 176.113 176.600 0.001 0.000 1.020 44 K CA 0.412 56.700 56.287 0.001 0.000 1.008 44 K CB 0.282 32.782 32.500 0.001 0.000 0.917 44 K HN 0.177 nan 8.250 nan 0.000 0.478 45 D N 2.426 122.827 120.400 0.001 0.000 2.705 45 D HA -0.210 4.430 4.640 0.000 0.000 0.240 45 D C 0.509 176.809 176.300 0.001 0.000 1.137 45 D CA 0.973 54.973 54.000 0.001 0.000 0.677 45 D CB -1.132 39.669 40.800 0.000 0.000 1.049 45 D HN 0.675 nan 8.370 nan 0.000 0.427 46 A N 0.144 122.964 122.820 0.001 0.000 1.930 46 A HA 0.286 4.606 4.320 0.000 0.000 0.217 46 A C 2.092 179.676 177.584 0.001 0.000 1.175 46 A CA 2.424 54.462 52.037 0.001 0.000 0.627 46 A CB -0.335 18.666 19.000 0.001 0.000 0.815 46 A HN 1.222 nan 8.150 nan 0.000 0.443 47 G N -0.573 108.228 108.800 0.001 0.000 2.602 47 G HA2 -0.393 3.568 3.960 0.000 0.000 0.310 47 G HA3 -0.393 3.568 3.960 0.000 0.000 0.310 47 G C 0.661 175.562 174.900 0.001 0.000 1.183 47 G CA 0.584 45.684 45.100 0.001 0.000 0.979 47 G HN 0.417 nan 8.290 nan 0.000 0.545 48 D N 2.534 122.934 120.400 0.001 0.000 2.328 48 D HA 0.421 5.061 4.640 0.000 0.000 0.221 48 D C 1.515 177.816 176.300 0.001 0.000 1.072 48 D CA 0.798 54.798 54.000 0.001 0.000 0.850 48 D CB -0.314 40.486 40.800 0.001 0.000 0.922 48 D HN 0.775 nan 8.370 nan 0.000 0.516 49 A N 0.320 123.141 122.820 0.001 0.000 2.498 49 A HA 0.165 4.485 4.320 0.000 0.000 0.239 49 A C 0.536 178.121 177.584 0.002 0.000 1.068 49 A CA 0.229 52.267 52.037 0.001 0.000 0.766 49 A CB 0.294 19.295 19.000 0.001 0.000 1.003 49 A HN 0.063 nan 8.150 nan 0.000 0.497 50 T N 3.646 118.201 114.554 0.002 0.000 2.834 50 T HA 0.345 4.695 4.350 0.000 0.000 0.298 50 T C 0.174 174.875 174.700 0.002 0.000 0.966 50 T CA 0.292 62.393 62.100 0.002 0.000 1.141 50 T CB -0.143 68.726 68.868 0.002 0.000 0.905 50 T HN 0.344 nan 8.240 nan 0.000 0.535 51 I N 4.738 125.309 120.570 0.002 0.000 2.354 51 I HA 0.421 4.591 4.170 0.000 0.000 0.292 51 I C 0.159 176.277 176.117 0.002 0.000 0.989 51 I CA -0.932 60.369 61.300 0.002 0.000 1.188 51 I CB 1.202 39.204 38.000 0.002 0.000 1.342 51 I HN 0.570 nan 8.210 nan 0.000 0.457 52 I N 4.849 125.420 120.570 0.002 0.000 2.382 52 I HA 0.205 4.375 4.170 0.000 0.000 0.286 52 I C -0.132 175.987 176.117 0.003 0.000 1.002 52 I CA -0.640 60.661 61.300 0.002 0.000 1.135 52 I CB 1.811 39.812 38.000 0.002 0.000 1.288 52 I HN 0.410 nan 8.210 nan 0.000 0.448 53 D N 5.719 126.121 120.400 0.003 0.000 2.365 53 D HA 0.264 4.904 4.640 0.000 0.000 0.237 53 D C 0.875 177.177 176.300 0.004 0.000 1.190 53 D CA -0.143 53.859 54.000 0.004 0.000 0.867 53 D CB 1.762 42.565 40.800 0.004 0.000 1.050 53 D HN 0.662 nan 8.370 nan 0.000 0.491 54 A N 3.802 126.625 122.820 0.004 0.000 2.239 54 A HA 0.275 4.595 4.320 0.000 0.000 0.209 54 A C 1.573 179.160 177.584 0.005 0.000 1.171 54 A CA 0.890 52.930 52.037 0.005 0.000 0.768 54 A CB -0.501 18.502 19.000 0.005 0.000 0.790 54 A HN 1.217 nan 8.150 nan 0.000 0.478 55 A N -2.605 120.219 122.820 0.005 0.000 2.798 55 A HA 0.110 4.430 4.320 0.000 0.000 0.282 55 A C 1.975 179.563 177.584 0.006 0.000 1.464 55 A CA 1.479 53.520 52.037 0.006 0.000 0.844 55 A CB -2.011 16.992 19.000 0.006 0.000 1.006 55 A HN 2.506 nan 8.150 nan 0.000 0.577 56 G N -2.453 106.350 108.800 0.006 0.000 2.159 56 G HA2 -0.010 3.950 3.960 0.000 0.000 0.256 56 G HA3 -0.010 3.950 3.960 0.000 0.000 0.256 56 G C 0.884 175.788 174.900 0.007 0.000 0.977 56 G CA 1.550 46.654 45.100 0.006 0.000 0.652 56 G HN 2.533 nan 8.290 nan 0.000 0.531 57 S N -1.008 114.696 115.700 0.007 0.000 2.566 57 S HA 0.789 5.259 4.470 0.000 0.000 0.277 57 S C 0.230 174.836 174.600 0.009 0.000 1.150 57 S CA 0.417 58.622 58.200 0.008 0.000 1.032 57 S CB 1.436 64.641 63.200 0.008 0.000 1.157 57 S HN 0.567 nan 8.310 nan 0.000 0.507 58 T N 0.919 115.479 114.554 0.010 0.000 2.824 58 T HA 0.596 4.946 4.350 0.000 0.000 0.280 58 T C -0.778 173.929 174.700 0.012 0.000 0.995 58 T CA -0.547 61.560 62.100 0.012 0.000 1.009 58 T CB 1.261 70.138 68.868 0.014 0.000 0.955 58 T HN 0.483 nan 8.240 nan 0.000 0.452 59 V N 3.990 123.911 119.914 0.012 0.000 2.435 59 V HA 0.709 4.830 4.120 0.000 0.000 0.290 59 V C 0.599 176.702 176.094 0.016 0.000 1.030 59 V CA -0.650 61.657 62.300 0.012 0.000 0.881 59 V CB 1.496 33.325 31.823 0.010 0.000 0.983 59 V HN 1.132 nan 8.190 nan 0.000 0.445 60 T N 3.417 117.982 114.554 0.018 0.000 2.887 60 T HA 0.709 5.059 4.350 0.000 0.000 0.292 60 T C -3.090 171.624 174.700 0.025 0.000 1.087 60 T CA -2.496 59.619 62.100 0.024 0.000 1.009 60 T CB 2.446 71.333 68.868 0.031 0.000 1.203 60 T HN 0.362 nan 8.240 nan 0.000 0.518 61 P HA 0.336 nan 4.420 nan 0.000 0.272 61 P C 0.510 177.830 177.300 0.035 0.000 1.230 61 P CA -0.031 63.089 63.100 0.032 0.000 0.788 61 P CB -0.008 31.715 31.700 0.039 0.000 0.949 62 G N 1.587 110.406 108.800 0.032 0.000 2.484 62 G HA2 0.234 4.194 3.960 0.000 0.000 0.235 62 G HA3 0.234 4.194 3.960 0.000 0.000 0.235 62 G C -0.237 174.693 174.900 0.049 0.000 1.282 62 G CA -0.445 44.674 45.100 0.033 0.000 0.857 62 G HN 0.384 nan 8.290 nan 0.000 0.571 63 L N 0.689 121.944 121.223 0.052 0.000 2.418 63 L HA 0.354 4.694 4.340 0.000 0.000 0.265 63 L C 0.010 176.926 176.870 0.077 0.000 1.143 63 L CA -0.836 54.049 54.840 0.074 0.000 0.809 63 L CB 0.863 42.969 42.059 0.078 0.000 1.124 63 L HN 0.224 nan 8.230 nan 0.000 0.456 64 L N 1.670 122.951 121.223 0.098 0.000 2.322 64 L HA 0.359 4.699 4.340 0.000 0.000 0.279 64 L C -0.182 176.752 176.870 0.106 0.000 1.036 64 L CA 0.073 54.969 54.840 0.093 0.000 0.807 64 L CB 1.352 43.471 42.059 0.101 0.000 1.226 64 L HN 0.438 nan 8.230 nan 0.000 0.433 65 D N 0.339 120.785 120.400 0.078 0.000 2.427 65 D HA 0.167 4.807 4.640 0.000 0.000 0.226 65 D C 0.788 177.123 176.300 0.059 0.000 1.076 65 D CA -0.187 53.867 54.000 0.089 0.000 0.849 65 D CB 1.380 42.225 40.800 0.075 0.000 1.052 65 D HN 0.646 nan 8.370 nan 0.000 0.515 66 T N 0.501 115.114 114.554 0.098 0.000 3.148 66 T HA 0.023 4.373 4.350 0.000 0.000 0.253 66 T C 0.659 175.388 174.700 0.048 0.000 1.134 66 T CA 0.350 62.483 62.100 0.055 0.000 1.051 66 T CB -0.315 68.654 68.868 0.168 0.000 0.959 66 T HN 0.501 nan 8.240 nan 0.000 0.525 67 H N 0.250 119.300 119.070 -0.032 0.000 2.490 67 H HA 0.559 5.115 4.556 0.000 0.000 0.230 67 H C -1.597 173.634 175.328 -0.162 0.000 1.417 67 H CA -0.602 55.388 56.048 -0.097 0.000 1.449 67 H CB 0.505 30.260 29.762 -0.011 0.000 1.649 67 H HN 0.097 nan 8.280 nan 0.000 0.519 68 V N 3.133 122.996 119.914 -0.085 0.000 2.459 68 V HA 0.170 4.290 4.120 0.000 0.000 0.295 68 V C 0.029 176.034 176.094 -0.148 0.000 1.029 68 V CA -0.875 61.402 62.300 -0.038 0.000 0.874 68 V CB 1.473 33.320 31.823 0.040 0.000 0.985 68 V HN 0.701 nan 8.190 nan 0.000 0.438 69 H N 3.974 123.120 119.070 0.128 0.000 2.788 69 H HA 0.312 4.868 4.556 0.000 0.000 0.254 69 H C 0.146 175.545 175.328 0.119 0.000 1.541 69 H CA -0.083 56.014 56.048 0.083 0.000 1.295 69 H CB 1.073 30.881 29.762 0.077 0.000 1.592 69 H HN 0.606 nan 8.280 nan 0.000 0.545 70 V N 1.125 121.160 119.914 0.203 0.000 3.133 70 V HA 0.392 4.512 4.120 0.000 0.000 0.305 70 V C 0.871 177.158 176.094 0.322 0.000 1.084 70 V CA -0.167 62.300 62.300 0.278 0.000 1.089 70 V CB 1.787 33.655 31.823 0.076 0.000 1.073 70 V HN 0.611 nan 8.190 nan 0.000 0.477 71 S N -0.831 115.122 115.700 0.423 0.000 3.067 71 S HA 0.611 5.081 4.470 0.000 0.000 0.253 71 S C 0.475 175.366 174.600 0.485 0.000 0.942 71 S CA 0.165 58.643 58.200 0.463 0.000 1.197 71 S CB -0.180 63.242 63.200 0.369 0.000 1.143 71 S HN 2.671 nan 8.310 nan 0.000 0.638 72 G N -0.002 109.076 108.800 0.464 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 0.500 175.485 174.900 0.141 0.000 1.207 72 G CA -0.241 44.958 45.100 0.165 0.000 0.877 72 G HN 1.799 nan 8.290 nan 0.000 0.585 73 G N 2.274 110.988 108.800 -0.144 0.000 2.574 73 G HA2 0.126 4.086 3.960 0.000 0.000 0.282 73 G HA3 0.126 4.086 3.960 0.000 0.000 0.282 73 G C 0.515 175.552 174.900 0.229 0.000 1.257 73 G CA 1.147 46.259 45.100 0.021 0.000 0.956 73 G HN 2.399 nan 8.290 nan 0.000 0.560 74 D N -1.487 119.020 120.400 0.178 0.000 2.538 74 D HA 0.394 5.034 4.640 0.000 0.000 0.231 74 D C -0.011 176.506 176.300 0.362 0.000 1.229 74 D CA -0.311 53.753 54.000 0.106 0.000 0.828 74 D CB 0.102 40.891 40.800 -0.020 0.000 1.035 74 D HN 0.529 nan 8.370 nan 0.000 0.495 75 Y N 1.593 122.080 120.300 0.311 0.000 2.360 75 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 75 Y C -0.944 175.138 175.900 0.303 0.000 1.039 75 Y CA -1.668 56.602 58.100 0.282 0.000 1.109 75 Y CB 1.631 40.169 38.460 0.130 0.000 1.201 75 Y HN 0.068 nan 8.280 nan 0.000 0.458 76 A N 8.992 131.454 122.820 -0.597 0.000 2.394 76 A HA 0.441 4.761 4.320 0.000 0.000 0.333 76 A C -2.236 174.774 177.584 -0.957 0.000 1.397 76 A CA -1.642 49.971 52.037 -0.706 0.000 0.884 76 A CB 0.297 18.785 19.000 -0.853 0.000 1.147 76 A HN 0.674 nan 8.150 nan 0.000 0.505 77 P HA -0.154 nan 4.420 nan 0.000 0.221 77 P C 1.413 178.512 177.300 -0.336 0.000 1.150 77 P CA 0.691 63.522 63.100 -0.448 0.000 0.800 77 P CB 0.267 31.897 31.700 -0.116 0.000 0.787 78 R N 0.454 120.695 120.500 -0.432 0.000 2.127 78 R HA -0.106 4.234 4.340 0.000 0.000 0.238 78 R C 1.678 177.775 176.300 -0.338 0.000 1.134 78 R CA 1.665 57.459 56.100 -0.509 0.000 0.975 78 R CB -0.751 28.984 30.300 -0.941 0.000 0.865 78 R HN 0.126 nan 8.270 nan 0.000 0.447 79 Q N -0.063 119.546 119.800 -0.320 0.000 2.084 79 Q HA 0.155 4.495 4.340 0.000 0.000 0.230 79 Q C -0.819 175.079 176.000 -0.171 0.000 0.806 79 Q CA -0.106 55.568 55.803 -0.214 0.000 1.083 79 Q CB 0.945 29.566 28.738 -0.195 0.000 1.208 79 Q HN 0.268 nan 8.270 nan 0.000 0.462 80 K N 0.979 121.258 120.400 -0.200 0.000 3.311 80 K HA -0.135 4.185 4.320 0.000 0.000 0.270 80 K C -0.705 175.895 176.600 0.000 0.000 0.927 80 K CA 0.747 57.001 56.287 -0.054 0.000 0.706 80 K CB -1.691 30.840 32.500 0.052 0.000 1.418 80 K HN 0.115 nan 8.250 nan 0.000 0.459 81 T N 1.208 115.672 114.554 -0.150 0.000 2.792 81 T HA 0.518 4.868 4.350 0.000 0.000 0.280 81 T C 0.254 175.045 174.700 0.152 0.000 0.990 81 T CA -0.745 61.355 62.100 -0.000 0.000 0.960 81 T CB 1.180 70.013 68.868 -0.058 0.000 0.939 81 T HN 0.129 nan 8.240 nan 0.000 0.439 82 M N 1.896 121.652 119.600 0.261 0.000 2.409 82 M HA 0.330 4.810 4.480 0.000 0.000 0.329 82 M C 0.050 176.490 176.300 0.234 0.000 1.180 82 M CA -0.494 54.998 55.300 0.320 0.000 1.053 82 M CB 0.674 33.412 32.600 0.231 0.000 1.586 82 M HN 0.543 nan 8.290 nan 0.000 0.461 83 D N 1.178 121.703 120.400 0.207 0.000 2.772 83 D HA -0.214 4.426 4.640 0.000 0.000 0.233 83 D C 0.474 176.826 176.300 0.087 0.000 1.143 83 D CA 1.026 55.085 54.000 0.098 0.000 0.700 83 D CB -1.439 39.400 40.800 0.064 0.000 1.076 83 D HN 0.716 nan 8.370 nan 0.000 0.430 84 F N -1.477 118.506 119.950 0.055 0.000 2.407 84 F HA 0.113 4.640 4.527 0.000 0.000 0.299 84 F C 1.903 177.730 175.800 0.045 0.000 1.097 84 F CA 0.320 58.342 58.000 0.036 0.000 1.422 84 F CB -0.429 38.580 39.000 0.014 0.000 1.067 84 F HN 0.129 nan 8.300 nan 0.000 0.539 85 I N 0.973 121.117 120.570 -0.710 0.000 2.277 85 I HA -0.207 3.963 4.170 0.000 0.000 0.243 85 I C 2.861 178.883 176.117 -0.158 0.000 1.094 85 I CA 1.267 62.262 61.300 -0.509 0.000 1.393 85 I CB -0.620 37.038 38.000 -0.569 0.000 1.078 85 I HN 0.387 nan 8.210 nan 0.000 0.417 86 S N -0.372 115.275 115.700 -0.089 0.000 2.399 86 S HA -0.210 4.260 4.470 0.000 0.000 0.231 86 S C 2.172 176.838 174.600 0.110 0.000 1.022 86 S CA 1.749 59.969 58.200 0.034 0.000 0.983 86 S CB -0.511 62.714 63.200 0.042 0.000 0.803 86 S HN 0.362 nan 8.310 nan 0.000 0.480 87 S N 1.554 117.287 115.700 0.056 0.000 2.356 87 S HA 0.048 4.518 4.470 0.000 0.000 0.223 87 S C 2.199 176.868 174.600 0.114 0.000 1.032 87 S CA 1.215 59.462 58.200 0.078 0.000 1.005 87 S CB -0.969 62.277 63.200 0.076 0.000 0.867 87 S HN 0.829 nan 8.310 nan 0.000 0.449 88 A N 1.238 124.111 122.820 0.088 0.000 1.933 88 A HA -0.052 4.268 4.320 0.000 0.000 0.218 88 A C 2.093 179.716 177.584 0.066 0.000 1.175 88 A CA 1.636 53.720 52.037 0.079 0.000 0.628 88 A CB -0.804 18.238 19.000 0.069 0.000 0.814 88 A HN 0.560 nan 8.150 nan 0.000 0.444 89 L N -0.756 120.504 121.223 0.060 0.000 2.079 89 L HA -0.168 4.172 4.340 0.000 0.000 0.210 89 L C 2.022 178.886 176.870 -0.009 0.000 1.081 89 L CA 2.384 57.236 54.840 0.021 0.000 0.752 89 L CB -0.845 41.221 42.059 0.011 0.000 0.896 89 L HN 0.516 nan 8.230 nan 0.000 0.433 90 H N -1.087 117.988 119.070 0.007 0.000 2.559 90 H HA 0.147 4.703 4.556 -0.000 0.000 0.273 90 H C 1.864 177.201 175.328 0.014 0.000 1.000 90 H CA 0.946 57.000 56.048 0.011 0.000 1.195 90 H CB -0.155 29.615 29.762 0.012 0.000 1.368 90 H HN 0.454 nan 8.280 nan 0.000 0.592 91 G N -1.335 107.525 108.800 0.100 0.000 3.284 91 G HA2 0.318 4.278 3.960 0.000 0.000 0.236 91 G HA3 0.318 4.278 3.960 0.000 0.000 0.236 91 G C 1.138 176.059 174.900 0.034 0.000 1.158 91 G CA 0.249 45.385 45.100 0.060 0.000 0.774 91 G HN 0.559 nan 8.290 nan 0.000 0.545 92 G N -0.972 107.837 108.800 0.015 0.000 2.175 92 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 92 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 92 G C 0.260 175.169 174.900 0.014 0.000 0.982 92 G CA 0.051 45.155 45.100 0.005 0.000 0.641 92 G HN 0.697 nan 8.290 nan 0.000 0.527 93 V N 2.356 122.282 119.914 0.021 0.000 2.439 93 V HA 0.451 4.571 4.120 0.000 0.000 0.271 93 V C 1.611 177.711 176.094 0.009 0.000 1.040 93 V CA 1.167 63.482 62.300 0.025 0.000 1.002 93 V CB 0.881 32.724 31.823 0.033 0.000 1.000 93 V HN 0.673 nan 8.190 nan 0.000 0.477 94 T N 0.111 114.674 114.554 0.015 0.000 2.990 94 T HA 0.146 4.496 4.350 0.000 0.000 0.250 94 T C 0.671 175.379 174.700 0.013 0.000 1.041 94 T CA 0.042 62.147 62.100 0.008 0.000 1.010 94 T CB 0.408 69.284 68.868 0.015 0.000 1.003 94 T HN 0.531 nan 8.240 nan 0.000 0.499 95 T N 2.123 116.695 114.554 0.029 0.000 2.886 95 T HA 0.681 5.031 4.350 0.000 0.000 0.292 95 T C -1.084 173.629 174.700 0.021 0.000 1.012 95 T CA -0.594 61.530 62.100 0.040 0.000 0.982 95 T CB 1.905 70.846 68.868 0.122 0.000 1.018 95 T HN 0.185 nan 8.240 nan 0.000 0.451 96 M N 3.678 123.263 119.600 -0.024 0.000 2.393 96 M HA 0.539 5.019 4.480 0.000 0.000 0.316 96 M C -1.077 175.182 176.300 -0.068 0.000 1.087 96 M CA -1.029 54.238 55.300 -0.055 0.000 0.937 96 M CB 1.878 34.413 32.600 -0.109 0.000 1.668 96 M HN 0.281 nan 8.290 nan 0.000 0.438 97 I N 1.649 122.143 120.570 -0.128 0.000 2.321 97 I HA 0.240 4.410 4.170 0.000 0.000 0.291 97 I C 0.440 176.409 176.117 -0.247 0.000 0.998 97 I CA -0.334 60.810 61.300 -0.260 0.000 1.227 97 I CB 1.277 38.961 38.000 -0.528 0.000 1.368 97 I HN 0.641 nan 8.210 nan 0.000 0.466 98 S N 4.494 120.039 115.700 -0.259 0.000 2.533 98 S HA 0.334 4.804 4.470 0.000 0.000 0.282 98 S C 0.961 175.404 174.600 -0.261 0.000 1.304 98 S CA -0.172 57.889 58.200 -0.231 0.000 1.063 98 S CB 0.669 63.756 63.200 -0.188 0.000 0.881 98 S HN 0.741 nan 8.310 nan 0.000 0.493 99 A N 3.978 126.592 122.820 -0.343 0.000 2.379 99 A HA 0.617 4.937 4.320 0.000 0.000 0.236 99 A C 1.047 178.559 177.584 -0.120 0.000 1.272 99 A CA 0.293 52.080 52.037 -0.417 0.000 0.886 99 A CB -1.125 17.257 19.000 -1.030 0.000 0.962 99 A HN 1.847 nan 8.150 nan 0.000 0.504 100 G N -1.694 107.085 108.800 -0.034 0.000 2.555 100 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 100 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 100 G C -0.377 174.607 174.900 0.140 0.000 1.275 100 G CA -0.316 44.816 45.100 0.053 0.000 0.871 100 G HN 0.642 nan 8.290 nan 0.000 0.603 101 S N 2.029 117.768 115.700 0.065 0.000 2.078 101 S HA 0.475 4.945 4.470 0.000 0.000 0.168 101 S C -1.094 173.500 174.600 -0.009 0.000 1.542 101 S CA -0.465 57.779 58.200 0.074 0.000 1.223 101 S CB 1.612 64.896 63.200 0.140 0.000 1.152 101 S HN 0.642 nan 8.310 nan 0.000 0.452 102 P HA -0.083 nan 4.420 nan 0.000 0.226 102 P C 0.525 177.727 177.300 -0.163 0.000 1.153 102 P CA 0.984 63.935 63.100 -0.248 0.000 0.777 102 P CB 0.004 31.438 31.700 -0.443 0.000 0.794 103 H N -1.942 117.143 119.070 0.024 0.000 2.539 103 H HA 0.167 4.723 4.556 -0.000 0.000 0.269 103 H C 0.414 175.777 175.328 0.058 0.000 0.980 103 H CA -0.817 55.237 56.048 0.009 0.000 1.152 103 H CB -0.863 28.875 29.762 -0.041 0.000 1.407 103 H HN 0.139 nan 8.280 nan 0.000 0.564 104 F N 4.271 124.269 119.950 0.080 0.000 2.578 104 F HA 0.137 4.664 4.527 -0.000 0.000 0.381 104 F C -1.988 173.850 175.800 0.064 0.000 1.069 104 F CA -2.171 55.875 58.000 0.077 0.000 1.231 104 F CB 0.712 39.745 39.000 0.054 0.000 1.086 104 F HN -0.090 nan 8.300 nan 0.000 0.564 105 P HA 0.166 nan 4.420 nan 0.000 0.266 105 P C 0.195 177.503 177.300 0.014 0.000 1.215 105 P CA 0.778 63.789 63.100 -0.148 0.000 0.763 105 P CB 0.519 32.077 31.700 -0.238 0.000 0.806 106 G N 2.950 111.796 108.800 0.076 0.000 2.198 106 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 106 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 106 G C 0.382 175.390 174.900 0.180 0.000 1.025 106 G CA -0.259 44.906 45.100 0.109 0.000 0.769 106 G HN 0.727 nan 8.290 nan 0.000 0.507 107 R N 0.412 121.049 120.500 0.229 0.000 2.584 107 R HA 0.106 4.446 4.340 0.000 0.000 0.315 107 R C -1.873 174.485 176.300 0.096 0.000 0.863 107 R CA -0.379 55.852 56.100 0.218 0.000 1.139 107 R CB 0.075 30.466 30.300 0.152 0.000 0.880 107 R HN 0.148 nan 8.270 nan 0.000 0.413 108 P HA -0.018 nan 4.420 nan 0.000 0.263 108 P C -0.652 176.643 177.300 -0.009 0.000 1.195 108 P CA 0.456 63.560 63.100 0.007 0.000 0.762 108 P CB 0.607 32.288 31.700 -0.031 0.000 0.799 109 K N 1.105 121.503 120.400 -0.002 0.000 2.402 109 K HA 0.082 4.402 4.320 0.000 0.000 0.204 109 K C 0.240 176.834 176.600 -0.011 0.000 1.056 109 K CA -0.089 56.194 56.287 -0.007 0.000 1.069 109 K CB 0.398 32.899 32.500 0.001 0.000 0.888 109 K HN 0.561 nan 8.250 nan 0.000 0.546 110 D N 0.035 120.427 120.400 -0.014 0.000 2.423 110 D HA 0.145 4.785 4.640 0.000 0.000 0.255 110 D C 1.059 177.342 176.300 -0.028 0.000 1.174 110 D CA -0.399 53.592 54.000 -0.015 0.000 1.008 110 D CB 0.810 41.603 40.800 -0.012 0.000 1.101 110 D HN -0.101 nan 8.370 nan 0.000 0.516 111 A N 0.461 123.265 122.820 -0.027 0.000 1.883 111 A HA -0.032 4.288 4.320 0.000 0.000 0.217 111 A C 2.154 179.698 177.584 -0.066 0.000 1.186 111 A CA 2.748 54.758 52.037 -0.046 0.000 0.624 111 A CB -1.309 17.671 19.000 -0.034 0.000 0.822 111 A HN 0.715 nan 8.150 nan 0.000 0.444 112 A N -0.867 121.921 122.820 -0.053 0.000 1.969 112 A HA 0.209 4.529 4.320 0.000 0.000 0.218 112 A C 2.326 179.874 177.584 -0.059 0.000 1.169 112 A CA 1.772 53.775 52.037 -0.056 0.000 0.635 112 A CB -1.109 17.866 19.000 -0.041 0.000 0.810 112 A HN 0.684 nan 8.150 nan 0.000 0.445 113 G N -1.638 107.131 108.800 -0.052 0.000 2.396 113 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 113 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 113 G C 1.633 176.484 174.900 -0.081 0.000 1.166 113 G CA 1.526 46.591 45.100 -0.058 0.000 0.793 113 G HN 0.424 nan 8.290 nan 0.000 0.533 114 T N -0.061 114.447 114.554 -0.076 0.000 2.788 114 T HA -0.097 4.253 4.350 0.000 0.000 0.268 114 T C 2.249 176.886 174.700 -0.104 0.000 1.044 114 T CA 2.001 64.049 62.100 -0.087 0.000 1.139 114 T CB -0.232 68.594 68.868 -0.070 0.000 0.867 114 T HN 0.416 nan 8.240 nan 0.000 0.454 115 K N 0.183 120.516 120.400 -0.111 0.000 2.026 115 K HA 0.015 4.335 4.320 0.000 0.000 0.208 115 K C 2.455 179.001 176.600 -0.090 0.000 1.048 115 K CA 1.287 57.504 56.287 -0.116 0.000 0.929 115 K CB -0.471 31.951 32.500 -0.130 0.000 0.713 115 K HN 0.310 nan 8.250 nan 0.000 0.439 116 A N 1.299 124.067 122.820 -0.088 0.000 1.902 116 A HA -0.151 4.169 4.320 0.000 0.000 0.217 116 A C 2.058 179.575 177.584 -0.113 0.000 1.181 116 A CA 1.397 53.385 52.037 -0.082 0.000 0.623 116 A CB -0.655 18.301 19.000 -0.073 0.000 0.818 116 A HN 0.406 nan 8.150 nan 0.000 0.443 117 L N -0.203 120.923 121.223 -0.161 0.000 2.017 117 L HA -0.045 4.295 4.340 0.000 0.000 0.208 117 L C 2.683 179.453 176.870 -0.167 0.000 1.073 117 L CA 2.243 56.933 54.840 -0.251 0.000 0.745 117 L CB -0.979 40.871 42.059 -0.348 0.000 0.894 117 L HN 0.342 nan 8.230 nan 0.000 0.432 118 A N -0.344 122.412 122.820 -0.107 0.000 1.902 118 A HA -0.189 4.131 4.320 0.000 0.000 0.217 118 A C 2.287 179.858 177.584 -0.022 0.000 1.181 118 A CA 2.114 54.119 52.037 -0.053 0.000 0.623 118 A CB -0.870 18.113 19.000 -0.028 0.000 0.818 118 A HN 0.520 nan 8.150 nan 0.000 0.443 119 I N -0.620 119.937 120.570 -0.022 0.000 2.179 119 I HA -0.226 3.944 4.170 0.000 0.000 0.242 119 I C 2.632 178.749 176.117 -0.001 0.000 1.088 119 I CA 1.724 63.029 61.300 0.007 0.000 1.357 119 I CB -0.700 37.302 38.000 0.003 0.000 1.051 119 I HN 0.255 nan 8.210 nan 0.000 0.409 120 T N 1.461 115.992 114.554 -0.038 0.000 2.652 120 T HA -0.173 4.177 4.350 0.000 0.000 0.267 120 T C 1.934 176.614 174.700 -0.034 0.000 1.039 120 T CA 1.465 63.539 62.100 -0.044 0.000 1.153 120 T CB -0.369 68.448 68.868 -0.085 0.000 0.863 120 T HN 0.240 nan 8.240 nan 0.000 0.428 121 L N 0.570 121.776 121.223 -0.028 0.000 2.056 121 L HA -0.069 4.271 4.340 0.000 0.000 0.207 121 L C 2.905 179.815 176.870 0.068 0.000 1.078 121 L CA 0.944 55.810 54.840 0.043 0.000 0.749 121 L CB -0.678 41.446 42.059 0.108 0.000 0.901 121 L HN 0.281 nan 8.230 nan 0.000 0.433 122 S N 0.224 115.930 115.700 0.011 0.000 2.353 122 S HA -0.235 4.235 4.470 0.000 0.000 0.222 122 S C 2.032 176.613 174.600 -0.031 0.000 1.035 122 S CA 1.647 59.819 58.200 -0.048 0.000 1.025 122 S CB -0.023 63.219 63.200 0.069 0.000 0.902 122 S HN 0.316 nan 8.310 nan 0.000 0.440 123 K N 0.771 121.213 120.400 0.069 0.000 2.057 123 K HA -0.077 4.243 4.320 0.000 0.000 0.207 123 K C 2.638 179.271 176.600 0.054 0.000 1.049 123 K CA 1.612 57.967 56.287 0.112 0.000 0.931 123 K CB -0.332 32.214 32.500 0.077 0.000 0.714 123 K HN 0.601 nan 8.250 nan 0.000 0.440 124 S N 0.205 115.884 115.700 -0.035 0.000 2.368 124 S HA -0.168 4.302 4.470 0.000 0.000 0.224 124 S C 2.011 176.505 174.600 -0.177 0.000 1.029 124 S CA 0.884 59.008 58.200 -0.126 0.000 0.988 124 S CB -0.620 62.449 63.200 -0.218 0.000 0.838 124 S HN 0.241 nan 8.310 nan 0.000 0.462 125 Y N 0.612 120.853 120.300 -0.098 0.000 2.293 125 Y HA 0.063 4.613 4.550 0.000 0.000 0.291 125 Y C 2.211 178.056 175.900 -0.093 0.000 1.137 125 Y CA 0.851 58.864 58.100 -0.145 0.000 1.202 125 Y CB -0.685 37.626 38.460 -0.249 0.000 0.990 125 Y HN 0.266 nan 8.280 nan 0.000 0.537 126 Y N -0.521 119.865 120.300 0.143 0.000 2.373 126 Y HA -0.137 4.413 4.550 0.000 0.000 0.293 126 Y C 2.007 177.937 175.900 0.050 0.000 1.129 126 Y CA 0.410 58.563 58.100 0.088 0.000 1.226 126 Y CB -0.687 37.832 38.460 0.098 0.000 1.000 126 Y HN 0.140 nan 8.280 nan 0.000 0.549 127 N N 0.011 118.811 118.700 0.167 0.000 2.270 127 N HA 0.059 4.799 4.740 0.000 0.000 0.181 127 N C 0.169 175.713 175.510 0.057 0.000 1.016 127 N CA 1.077 54.179 53.050 0.087 0.000 0.870 127 N CB 0.037 38.549 38.487 0.042 0.000 0.979 127 N HN 0.139 nan 8.380 nan 0.000 0.431 128 A N 0.472 123.320 122.820 0.047 0.000 2.599 128 A HA 0.424 4.744 4.320 0.000 0.000 0.281 128 A C -0.631 176.991 177.584 0.064 0.000 1.137 128 A CA -0.663 51.392 52.037 0.031 0.000 0.767 128 A CB 0.673 19.665 19.000 -0.013 0.000 1.266 128 A HN 0.026 nan 8.150 nan 0.000 0.420 129 R N 2.643 123.188 120.500 0.074 0.000 2.343 129 R HA 0.288 4.628 4.340 0.000 0.000 0.326 129 R C -2.552 173.780 176.300 0.054 0.000 1.055 129 R CA -1.281 54.865 56.100 0.076 0.000 0.961 129 R CB 0.201 30.532 30.300 0.052 0.000 0.978 129 R HN 0.396 nan 8.270 nan 0.000 0.443 130 P HA 0.002 nan 4.420 nan 0.000 0.271 130 P C -0.019 177.281 177.300 0.000 0.000 1.233 130 P CA 0.332 63.449 63.100 0.028 0.000 0.764 130 P CB 1.167 32.883 31.700 0.027 0.000 0.825 131 A N 3.874 126.699 122.820 0.008 0.000 2.829 131 A HA -0.092 4.228 4.320 0.000 0.000 0.267 131 A C 1.570 179.160 177.584 0.010 0.000 1.370 131 A CA 1.584 53.630 52.037 0.014 0.000 0.900 131 A CB -2.391 16.621 19.000 0.020 0.000 1.044 131 A HN 1.064 nan 8.150 nan 0.000 0.691 132 G N -3.681 105.125 108.800 0.011 0.000 2.176 132 G HA2 -0.027 3.933 3.960 0.000 0.000 0.253 132 G HA3 -0.027 3.933 3.960 0.000 0.000 0.253 132 G C 0.468 175.369 174.900 0.002 0.000 0.979 132 G CA 0.493 45.599 45.100 0.009 0.000 0.641 132 G HN 1.800 nan 8.290 nan 0.000 0.530 133 V N 1.060 120.968 119.914 -0.010 0.000 2.655 133 V HA 0.232 4.352 4.120 0.000 0.000 0.300 133 V C 1.013 177.084 176.094 -0.038 0.000 1.044 133 V CA 0.331 62.614 62.300 -0.028 0.000 1.095 133 V CB 1.252 33.043 31.823 -0.054 0.000 0.952 133 V HN 0.332 nan 8.190 nan 0.000 0.485 134 K N 3.981 124.352 120.400 -0.049 0.000 2.220 134 K HA 0.346 4.666 4.320 0.000 0.000 0.283 134 K C -0.797 175.650 176.600 -0.254 0.000 1.098 134 K CA -0.151 56.073 56.287 -0.105 0.000 0.928 134 K CB 0.649 33.121 32.500 -0.047 0.000 1.214 134 K HN 0.471 nan 8.250 nan 0.000 0.442 135 V N 3.885 123.630 119.914 -0.283 0.000 2.370 135 V HA 0.109 4.229 4.120 0.000 0.000 0.279 135 V C -0.350 175.432 176.094 -0.519 0.000 1.029 135 V CA -0.918 61.143 62.300 -0.398 0.000 0.870 135 V CB 0.700 32.223 31.823 -0.499 0.000 0.984 135 V HN 0.668 nan 8.190 nan 0.000 0.451 136 H N 3.355 122.324 119.070 -0.169 0.000 2.818 136 H HA 0.410 4.966 4.556 0.000 0.000 0.269 136 H C 1.107 176.228 175.328 -0.346 0.000 1.277 136 H CA 0.163 56.103 56.048 -0.179 0.000 1.290 136 H CB 0.961 30.728 29.762 0.008 0.000 1.479 136 H HN 0.798 nan 8.280 nan 0.000 0.507 137 G N 2.153 110.753 108.800 -0.333 0.000 2.986 137 G HA2 0.066 4.026 3.960 0.000 0.000 0.213 137 G HA3 0.066 4.026 3.960 0.000 0.000 0.213 137 G C 0.846 175.689 174.900 -0.095 0.000 1.156 137 G CA 0.048 44.978 45.100 -0.284 0.000 0.763 137 G HN 0.630 nan 8.290 nan 0.000 0.547 138 G N 0.423 109.153 108.800 -0.116 0.000 2.655 138 G HA2 0.550 4.510 3.960 0.000 0.000 0.334 138 G HA3 0.550 4.510 3.960 0.000 0.000 0.334 138 G C -0.381 174.462 174.900 -0.095 0.000 1.099 138 G CA 0.161 45.224 45.100 -0.062 0.000 1.075 138 G HN 0.459 nan 8.290 nan 0.000 0.463 139 A N 3.125 125.897 122.820 -0.079 0.000 2.328 139 A HA 0.580 4.900 4.320 0.000 0.000 0.318 139 A C 0.104 177.680 177.584 -0.014 0.000 1.347 139 A CA -0.571 51.425 52.037 -0.068 0.000 0.842 139 A CB 1.140 20.075 19.000 -0.109 0.000 1.148 139 A HN 0.993 nan 8.150 nan 0.000 0.499 140 V N 4.744 124.677 119.914 0.031 0.000 2.599 140 V HA 0.129 4.249 4.120 0.000 0.000 0.300 140 V C 0.184 176.281 176.094 0.004 0.000 1.034 140 V CA 0.391 62.695 62.300 0.008 0.000 1.115 140 V CB 0.093 31.910 31.823 -0.009 0.000 0.934 140 V HN 0.615 nan 8.190 nan 0.000 0.485 141 I N 7.706 128.266 120.570 -0.017 0.000 2.352 141 I HA 0.242 4.412 4.170 0.000 0.000 0.290 141 I C 0.204 176.315 176.117 -0.009 0.000 1.036 141 I CA -0.283 61.012 61.300 -0.009 0.000 1.336 141 I CB 1.014 39.004 38.000 -0.017 0.000 1.407 141 I HN 0.462 nan 8.210 nan 0.000 0.497 142 L N 7.348 128.579 121.223 0.014 0.000 2.462 142 L HA 0.148 4.488 4.340 0.000 0.000 0.272 142 L C 0.214 177.093 176.870 0.016 0.000 1.166 142 L CA 0.247 55.107 54.840 0.033 0.000 0.880 142 L CB -0.070 42.023 42.059 0.057 0.000 1.142 142 L HN 0.559 nan 8.230 nan 0.000 0.473 143 E N 3.474 123.683 120.200 0.015 0.000 2.288 143 E HA 0.331 4.681 4.350 0.000 0.000 0.268 143 E C -0.863 175.755 176.600 0.030 0.000 0.885 143 E CA -1.045 55.361 56.400 0.011 0.000 0.767 143 E CB 2.146 31.842 29.700 -0.006 0.000 1.220 143 E HN 0.356 nan 8.360 nan 0.000 0.427 144 K N 0.096 120.512 120.400 0.027 0.000 2.511 144 K HA 0.151 4.471 4.320 0.000 0.000 0.280 144 K C 0.905 177.529 176.600 0.040 0.000 1.008 144 K CA 1.367 57.676 56.287 0.038 0.000 1.050 144 K CB 0.125 32.641 32.500 0.026 0.000 0.889 144 K HN 0.866 nan 8.250 nan 0.000 0.484 145 G N 2.182 111.021 108.800 0.065 0.000 2.253 145 G HA2 -0.221 3.739 3.960 0.000 0.000 0.209 145 G HA3 -0.221 3.739 3.960 0.000 0.000 0.209 145 G C 0.079 175.016 174.900 0.061 0.000 0.997 145 G CA -0.610 44.522 45.100 0.054 0.000 0.640 145 G HN 0.445 nan 8.290 nan 0.000 0.496 146 L N 2.392 123.669 121.223 0.090 0.000 2.456 146 L HA 0.518 4.858 4.340 0.000 0.000 0.272 146 L C 1.362 178.356 176.870 0.206 0.000 1.189 146 L CA 0.769 55.662 54.840 0.088 0.000 0.846 146 L CB 0.935 43.046 42.059 0.087 0.000 1.111 146 L HN 0.478 nan 8.230 nan 0.000 0.475 147 T N -2.336 112.231 114.554 0.022 0.000 2.910 147 T HA 0.216 4.566 4.350 0.000 0.000 0.287 147 T C 0.659 175.083 174.700 -0.461 0.000 1.050 147 T CA -0.795 61.147 62.100 -0.262 0.000 1.011 147 T CB 1.703 70.425 68.868 -0.244 0.000 1.195 147 T HN 0.675 nan 8.240 nan 0.000 0.540 148 E N -0.042 119.435 120.200 -1.206 0.000 2.110 148 E HA -0.213 4.137 4.350 0.000 0.000 0.193 148 E C 1.742 178.148 176.600 -0.323 0.000 0.988 148 E CA 1.282 57.139 56.400 -0.906 0.000 0.804 148 E CB -0.065 28.883 29.700 -1.254 0.000 0.745 148 E HN 0.725 nan 8.360 nan 0.000 0.458 149 E N 0.971 120.988 120.200 -0.306 0.000 2.160 149 E HA -0.196 4.154 4.350 0.000 0.000 0.195 149 E C 1.454 177.963 176.600 -0.153 0.000 0.991 149 E CA 1.575 57.858 56.400 -0.195 0.000 0.810 149 E CB -0.114 29.492 29.700 -0.156 0.000 0.742 149 E HN 0.327 nan 8.360 nan 0.000 0.466 150 D N -0.763 119.538 120.400 -0.164 0.000 2.117 150 D HA -0.161 4.479 4.640 0.000 0.000 0.197 150 D C 1.668 177.826 176.300 -0.237 0.000 0.987 150 D CA 0.919 54.793 54.000 -0.210 0.000 0.829 150 D CB -0.348 40.278 40.800 -0.291 0.000 0.961 150 D HN 0.276 nan 8.370 nan 0.000 0.460 151 F N 0.799 120.656 119.950 -0.154 0.000 2.186 151 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 151 F C 2.420 178.198 175.800 -0.036 0.000 1.090 151 F CA 0.406 58.325 58.000 -0.135 0.000 1.307 151 F CB -0.383 38.474 39.000 -0.239 0.000 1.019 151 F HN -0.085 nan 8.300 nan 0.000 0.489 152 I N -0.047 120.467 120.570 -0.092 0.000 2.179 152 I HA -0.300 3.870 4.170 0.000 0.000 0.242 152 I C 2.548 178.655 176.117 -0.016 0.000 1.088 152 I CA 1.674 62.867 61.300 -0.177 0.000 1.357 152 I CB -0.485 37.352 38.000 -0.272 0.000 1.051 152 I HN 0.186 nan 8.210 nan 0.000 0.409 153 E N 1.090 121.274 120.200 -0.027 0.000 2.051 153 E HA -0.253 4.097 4.350 0.000 0.000 0.192 153 E C 2.394 179.022 176.600 0.046 0.000 0.991 153 E CA 1.463 57.860 56.400 -0.006 0.000 0.799 153 E CB -0.045 29.631 29.700 -0.040 0.000 0.748 153 E HN 0.395 nan 8.360 nan 0.000 0.449 154 M N 0.191 119.841 119.600 0.082 0.000 2.117 154 M HA -0.168 4.312 4.480 0.000 0.000 0.262 154 M C 2.421 178.849 176.300 0.214 0.000 1.065 154 M CA 1.360 56.758 55.300 0.162 0.000 1.114 154 M CB -0.214 32.523 32.600 0.230 0.000 1.361 154 M HN -0.079 nan 8.290 nan 0.000 0.408 155 K N 1.027 121.599 120.400 0.287 0.000 2.057 155 K HA -0.154 4.166 4.320 0.000 0.000 0.207 155 K C 1.841 178.502 176.600 0.102 0.000 1.049 155 K CA 1.550 57.940 56.287 0.171 0.000 0.931 155 K CB -0.291 32.365 32.500 0.260 0.000 0.714 155 K HN 0.156 nan 8.250 nan 0.000 0.440 156 K N 0.234 120.687 120.400 0.089 0.000 2.103 156 K HA -0.146 4.174 4.320 0.000 0.000 0.207 156 K C 0.758 177.393 176.600 0.057 0.000 1.048 156 K CA 1.512 57.833 56.287 0.057 0.000 0.930 156 K CB 0.084 32.606 32.500 0.038 0.000 0.716 156 K HN 0.082 nan 8.250 nan 0.000 0.444 157 E N -0.881 119.362 120.200 0.072 0.000 2.465 157 E HA 0.058 4.408 4.350 0.000 0.000 0.191 157 E C 0.844 177.515 176.600 0.118 0.000 1.053 157 E CA 0.680 57.126 56.400 0.078 0.000 0.869 157 E CB 0.909 30.647 29.700 0.063 0.000 0.977 157 E HN 0.595 nan 8.360 nan 0.000 0.483 158 G N 0.459 109.337 108.800 0.130 0.000 2.179 158 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 158 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 158 G C 0.399 175.488 174.900 0.314 0.000 0.990 158 G CA 0.160 45.378 45.100 0.197 0.000 0.646 158 G HN 0.164 nan 8.290 nan 0.000 0.517 159 V N 1.878 121.915 119.914 0.205 0.000 2.555 159 V HA 0.513 4.633 4.120 0.000 0.000 0.286 159 V C 1.133 177.174 176.094 -0.088 0.000 1.044 159 V CA 0.777 63.165 62.300 0.146 0.000 1.026 159 V CB 0.599 32.521 31.823 0.164 0.000 0.981 159 V HN 0.671 nan 8.190 nan 0.000 0.480 160 W N 4.703 125.798 121.300 -0.342 0.000 1.762 160 W HA 0.515 5.175 4.660 0.000 0.000 0.260 160 W C -0.860 175.513 176.519 -0.243 0.000 0.846 160 W CA -0.510 56.428 57.345 -0.677 0.000 1.326 160 W CB -0.215 29.054 29.460 -0.318 0.000 1.010 160 W HN 0.315 nan 8.180 nan 0.000 0.482 161 I N 1.926 122.319 120.570 -0.294 0.000 2.545 161 I HA 0.410 4.580 4.170 0.000 0.000 0.292 161 I C -0.462 175.775 176.117 0.201 0.000 1.040 161 I CA -1.165 60.059 61.300 -0.126 0.000 1.068 161 I CB 2.411 40.128 38.000 -0.471 0.000 1.251 161 I HN -0.398 nan 8.210 nan 0.000 0.424 162 V N 4.688 124.732 119.914 0.217 0.000 2.370 162 V HA 0.473 4.593 4.120 0.000 0.000 0.279 162 V C 0.839 176.955 176.094 0.036 0.000 1.029 162 V CA -0.471 61.914 62.300 0.141 0.000 0.870 162 V CB 1.203 33.094 31.823 0.113 0.000 0.984 162 V HN 0.922 nan 8.190 nan 0.000 0.451 163 G N 3.188 111.994 108.800 0.011 0.000 2.651 163 G HA2 0.251 4.211 3.960 0.000 0.000 0.260 163 G HA3 0.251 4.211 3.960 0.000 0.000 0.260 163 G C -0.064 174.831 174.900 -0.009 0.000 1.216 163 G CA -0.547 44.539 45.100 -0.022 0.000 0.913 163 G HN 0.774 nan 8.290 nan 0.000 0.535 164 E N -0.558 119.637 120.200 -0.007 0.000 2.905 164 E HA -0.015 4.335 4.350 0.000 0.000 0.240 164 E C 0.163 176.787 176.600 0.040 0.000 0.990 164 E CA -0.118 56.301 56.400 0.031 0.000 0.954 164 E CB 0.341 30.118 29.700 0.128 0.000 0.908 164 E HN 0.092 nan 8.360 nan 0.000 0.532 165 V N 3.346 123.275 119.914 0.024 0.000 2.493 165 V HA 0.139 4.259 4.120 0.000 0.000 0.292 165 V C 1.453 177.575 176.094 0.047 0.000 1.016 165 V CA 1.696 64.006 62.300 0.018 0.000 1.097 165 V CB 0.561 32.377 31.823 -0.010 0.000 0.947 165 V HN 1.070 nan 8.190 nan 0.000 0.479 166 G N 3.699 112.510 108.800 0.019 0.000 2.284 166 G HA2 -0.204 3.756 3.960 0.000 0.000 0.201 166 G HA3 -0.204 3.756 3.960 0.000 0.000 0.201 166 G C 0.606 175.471 174.900 -0.060 0.000 0.998 166 G CA 0.143 45.242 45.100 -0.002 0.000 0.651 166 G HN 0.568 nan 8.290 nan 0.000 0.489 167 L N 1.004 122.199 121.223 -0.047 0.000 2.201 167 L HA 0.294 4.634 4.340 0.000 0.000 0.212 167 L C 2.033 178.872 176.870 -0.053 0.000 1.105 167 L CA 1.410 56.209 54.840 -0.069 0.000 0.775 167 L CB -0.357 41.678 42.059 -0.041 0.000 0.913 167 L HN 0.476 nan 8.230 nan 0.000 0.440 168 G N -1.617 107.165 108.800 -0.031 0.000 2.971 168 G HA2 0.263 4.223 3.960 0.000 0.000 0.235 168 G HA3 0.263 4.223 3.960 0.000 0.000 0.235 168 G C 0.885 175.776 174.900 -0.016 0.000 1.351 168 G CA 0.510 45.597 45.100 -0.022 0.000 1.039 168 G HN 0.113 nan 8.290 nan 0.000 0.563 169 T N -1.260 113.289 114.554 -0.008 0.000 2.962 169 T HA 0.043 4.393 4.350 0.000 0.000 0.270 169 T C 1.115 175.814 174.700 -0.001 0.000 1.088 169 T CA 0.462 62.560 62.100 -0.004 0.000 1.127 169 T CB -0.078 68.790 68.868 0.001 0.000 0.883 169 T HN 0.100 nan 8.240 nan 0.000 0.493 170 I N 2.423 122.994 120.570 0.002 0.000 2.436 170 I HA 0.306 4.476 4.170 0.000 0.000 0.289 170 I C 0.873 176.988 176.117 -0.003 0.000 1.083 170 I CA 0.249 61.550 61.300 0.001 0.000 1.372 170 I CB 0.912 38.916 38.000 0.007 0.000 1.408 170 I HN 0.320 nan 8.210 nan 0.000 0.516 171 K N 3.818 124.217 120.400 -0.003 0.000 2.606 171 K HA 0.074 4.394 4.320 0.000 0.000 0.199 171 K C 0.543 177.147 176.600 0.007 0.000 1.403 171 K CA -0.245 56.044 56.287 0.004 0.000 1.011 171 K CB 0.231 32.732 32.500 0.003 0.000 1.623 171 K HN 0.619 nan 8.250 nan 0.000 0.512 172 N N 3.301 122.002 118.700 0.001 0.000 2.530 172 N HA 0.063 4.803 4.740 0.000 0.000 0.277 172 N C -2.072 173.431 175.510 -0.011 0.000 1.168 172 N CA -1.253 51.797 53.050 0.001 0.000 0.979 172 N CB 1.052 39.540 38.487 0.001 0.000 1.141 172 N HN -0.170 nan 8.380 nan 0.000 0.459 173 P HA -0.203 nan 4.420 nan 0.000 0.217 173 P C 1.007 178.282 177.300 -0.041 0.000 1.148 173 P CA 1.342 64.428 63.100 -0.023 0.000 0.828 173 P CB 0.341 32.036 31.700 -0.008 0.000 0.783 174 E N -0.064 120.116 120.200 -0.034 0.000 2.077 174 E HA -0.196 4.154 4.350 0.000 0.000 0.193 174 E C 1.358 177.921 176.600 -0.062 0.000 0.989 174 E CA 1.240 57.614 56.400 -0.043 0.000 0.800 174 E CB -0.151 29.533 29.700 -0.027 0.000 0.746 174 E HN 0.161 nan 8.360 nan 0.000 0.452 175 D N -0.370 119.999 120.400 -0.052 0.000 2.194 175 D HA -0.033 4.607 4.640 0.000 0.000 0.204 175 D C 1.645 177.889 176.300 -0.093 0.000 0.964 175 D CA 1.016 54.980 54.000 -0.059 0.000 0.846 175 D CB -0.034 40.748 40.800 -0.029 0.000 0.962 175 D HN 0.241 nan 8.370 nan 0.000 0.490 176 A N 1.160 123.927 122.820 -0.087 0.000 1.898 176 A HA 0.139 4.459 4.320 0.000 0.000 0.214 176 A C 2.305 179.785 177.584 -0.175 0.000 1.183 176 A CA 1.562 53.536 52.037 -0.106 0.000 0.622 176 A CB -0.630 18.328 19.000 -0.071 0.000 0.824 176 A HN 0.181 nan 8.150 nan 0.000 0.444 177 A N 0.610 123.332 122.820 -0.162 0.000 1.892 177 A HA -0.108 4.212 4.320 0.000 0.000 0.218 177 A C 0.224 177.623 177.584 -0.309 0.000 1.188 177 A CA 2.134 54.058 52.037 -0.188 0.000 0.631 177 A CB -1.774 17.149 19.000 -0.128 0.000 0.822 177 A HN 0.463 nan 8.150 nan 0.000 0.447 178 P HA -0.109 nan 4.420 nan 0.000 0.217 178 P C 1.681 178.310 177.300 -1.119 0.000 1.150 178 P CA 1.221 63.898 63.100 -0.705 0.000 0.832 178 P CB -0.168 31.131 31.700 -0.669 0.000 0.787 179 M N -1.270 117.855 119.600 -0.792 0.000 2.132 179 M HA -0.108 4.372 4.480 0.000 0.000 0.263 179 M C 1.921 177.872 176.300 -0.582 0.000 1.065 179 M CA 1.480 56.427 55.300 -0.588 0.000 1.122 179 M CB -0.779 31.748 32.600 -0.122 0.000 1.365 179 M HN -0.215 nan 8.290 nan 0.000 0.411 180 V N 0.319 119.964 119.914 -0.448 0.000 2.407 180 V HA -0.266 3.854 4.120 0.000 0.000 0.248 180 V C 2.139 177.957 176.094 -0.461 0.000 1.055 180 V CA 1.931 63.957 62.300 -0.457 0.000 1.049 180 V CB -0.772 30.853 31.823 -0.331 0.000 0.662 180 V HN 0.514 nan 8.190 nan 0.000 0.455 181 E N -0.650 119.320 120.200 -0.383 0.000 2.058 181 E HA -0.243 4.107 4.350 0.000 0.000 0.194 181 E C 2.158 178.647 176.600 -0.186 0.000 0.997 181 E CA 1.894 58.144 56.400 -0.250 0.000 0.801 181 E CB -0.111 29.404 29.700 -0.308 0.000 0.746 181 E HN 0.676 nan 8.360 nan 0.000 0.450 182 W N 0.293 121.390 121.300 -0.339 0.000 2.358 182 W HA -0.080 4.580 4.660 0.000 0.000 0.303 182 W C 2.415 178.637 176.519 -0.494 0.000 1.208 182 W CA 0.912 58.033 57.345 -0.373 0.000 1.274 182 W CB -1.269 27.900 29.460 -0.485 0.000 1.138 182 W HN 0.218 nan 8.180 nan 0.000 0.515 183 A N 0.148 122.557 122.820 -0.685 0.000 1.865 183 A HA -0.249 4.071 4.320 0.000 0.000 0.217 183 A C 1.748 179.314 177.584 -0.031 0.000 1.191 183 A CA 2.162 53.803 52.037 -0.660 0.000 0.623 183 A CB -1.521 17.050 19.000 -0.714 0.000 0.826 183 A HN 0.445 nan 8.150 nan 0.000 0.444 184 H N -1.056 117.994 119.070 -0.033 0.000 2.421 184 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 184 H C 2.142 177.489 175.328 0.033 0.000 1.087 184 H CA 1.453 57.523 56.048 0.035 0.000 1.330 184 H CB 0.065 29.808 29.762 -0.031 0.000 1.388 184 H HN 0.531 nan 8.280 nan 0.000 0.526 185 K N 0.259 120.706 120.400 0.079 0.000 2.147 185 K HA -0.134 4.186 4.320 0.000 0.000 0.205 185 K C 0.592 177.065 176.600 -0.211 0.000 1.049 185 K CA 1.175 57.398 56.287 -0.108 0.000 0.936 185 K CB 0.250 32.625 32.500 -0.208 0.000 0.722 185 K HN 0.478 nan 8.250 nan 0.000 0.446 186 H N -1.274 117.942 119.070 0.242 0.000 2.486 186 H HA 0.188 4.744 4.556 -0.000 0.000 0.284 186 H C 0.444 176.023 175.328 0.418 0.000 1.103 186 H CA 0.536 56.778 56.048 0.324 0.000 1.089 186 H CB 0.995 30.984 29.762 0.378 0.000 1.603 186 H HN 0.468 nan 8.280 nan 0.000 0.557 187 G N 1.013 110.055 108.800 0.405 0.000 2.149 187 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 187 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 187 G C -0.338 174.764 174.900 0.337 0.000 1.018 187 G CA -0.333 44.943 45.100 0.293 0.000 0.728 187 G HN 0.165 nan 8.290 nan 0.000 0.508 188 F N 0.579 120.693 119.950 0.274 0.000 2.379 188 F HA 0.614 5.141 4.527 0.000 0.000 0.332 188 F C 0.899 176.854 175.800 0.259 0.000 1.096 188 F CA -0.693 57.475 58.000 0.281 0.000 1.105 188 F CB 1.136 40.252 39.000 0.194 0.000 1.189 188 F HN -0.199 nan 8.300 nan 0.000 0.515 189 K N 2.086 122.728 120.400 0.404 0.000 2.156 189 K HA 0.597 4.917 4.320 0.000 0.000 0.271 189 K C -0.980 175.710 176.600 0.150 0.000 0.995 189 K CA -0.552 55.880 56.287 0.242 0.000 0.890 189 K CB 1.985 34.597 32.500 0.186 0.000 1.073 189 K HN 0.326 nan 8.250 nan 0.000 0.454 190 V N 3.282 123.229 119.914 0.055 0.000 2.487 190 V HA 0.281 4.401 4.120 0.000 0.000 0.298 190 V C -0.254 175.807 176.094 -0.054 0.000 1.028 190 V CA -0.894 61.387 62.300 -0.030 0.000 0.860 190 V CB 1.777 33.485 31.823 -0.191 0.000 0.991 190 V HN 0.641 nan 8.190 nan 0.000 0.427 191 Q N 3.585 123.363 119.800 -0.037 0.000 2.257 191 Q HA 0.767 5.107 4.340 0.000 0.000 0.262 191 Q C -0.678 175.289 176.000 -0.056 0.000 0.997 191 Q CA -0.528 55.247 55.803 -0.048 0.000 0.873 191 Q CB 2.712 31.422 28.738 -0.046 0.000 1.312 191 Q HN 0.732 nan 8.270 nan 0.000 0.450 192 M N 1.597 121.161 119.600 -0.060 0.000 2.224 192 M HA 0.248 4.728 4.480 0.000 0.000 0.281 192 M C -1.508 174.769 176.300 -0.038 0.000 1.025 192 M CA -0.694 54.587 55.300 -0.032 0.000 0.954 192 M CB 1.319 33.892 32.600 -0.046 0.000 1.639 192 M HN 0.825 nan 8.290 nan 0.000 0.461 193 H N 3.087 122.117 119.070 -0.067 0.000 3.070 193 H HA 0.217 4.773 4.556 -0.000 0.000 0.313 193 H C -1.221 174.110 175.328 0.004 0.000 0.997 193 H CA 1.437 57.445 56.048 -0.066 0.000 1.438 193 H CB 0.608 30.435 29.762 0.108 0.000 1.455 193 H HN 0.632 nan 8.280 nan 0.000 0.575 194 T N 4.686 118.977 114.554 -0.437 0.000 2.930 194 T HA 0.577 4.927 4.350 0.000 0.000 0.313 194 T C -0.065 174.602 174.700 -0.056 0.000 1.019 194 T CA -0.092 61.921 62.100 -0.145 0.000 1.004 194 T CB 1.002 69.832 68.868 -0.064 0.000 0.987 194 T HN 1.053 nan 8.240 nan 0.000 0.456 195 G N 1.788 110.566 108.800 -0.036 0.000 2.339 195 G HA2 0.432 4.392 3.960 0.000 0.000 0.275 195 G HA3 0.432 4.392 3.960 0.000 0.000 0.275 195 G C -0.132 174.826 174.900 0.095 0.000 1.323 195 G CA -0.417 44.688 45.100 0.009 0.000 0.927 195 G HN 0.808 nan 8.290 nan 0.000 0.486 196 G N -0.026 108.825 108.800 0.085 0.000 2.414 196 G HA2 0.584 4.544 3.960 0.000 0.000 0.236 196 G HA3 0.584 4.544 3.960 0.000 0.000 0.236 196 G C 0.647 175.680 174.900 0.221 0.000 1.293 196 G CA 1.565 46.733 45.100 0.113 0.000 0.869 196 G HN 1.724 nan 8.290 nan 0.000 0.556 197 T N -1.519 113.124 114.554 0.149 0.000 2.905 197 T HA 0.541 4.891 4.350 0.000 0.000 0.283 197 T C 1.031 175.754 174.700 0.038 0.000 1.031 197 T CA -0.330 61.831 62.100 0.102 0.000 1.002 197 T CB 1.786 70.700 68.868 0.076 0.000 1.200 197 T HN 0.193 nan 8.240 nan 0.000 0.560 198 S N -0.328 115.373 115.700 0.001 0.000 2.556 198 S HA 0.296 4.766 4.470 0.000 0.000 0.216 198 S C 0.081 174.680 174.600 -0.001 0.000 0.970 198 S CA -0.331 57.867 58.200 -0.004 0.000 0.912 198 S CB -0.568 62.620 63.200 -0.020 0.000 0.790 198 S HN 0.531 nan 8.310 nan 0.000 0.504 199 I N 2.659 123.232 120.570 0.004 0.000 2.307 199 I HA 0.296 4.466 4.170 0.000 0.000 0.289 199 I C -1.834 174.289 176.117 0.011 0.000 1.021 199 I CA -2.198 59.105 61.300 0.006 0.000 1.224 199 I CB 1.239 39.243 38.000 0.006 0.000 1.376 199 I HN -0.115 nan 8.210 nan 0.000 0.470 200 P HA -0.139 nan 4.420 nan 0.000 0.216 200 P C 1.582 178.887 177.300 0.009 0.000 1.150 200 P CA 1.086 64.191 63.100 0.008 0.000 0.843 200 P CB 0.265 31.968 31.700 0.005 0.000 0.787 201 G N -0.214 108.591 108.800 0.009 0.000 2.524 201 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 0.461 175.368 174.900 0.013 0.000 1.239 201 G CA 0.965 46.070 45.100 0.009 0.000 0.798 201 G HN 0.433 nan 8.290 nan 0.000 0.557 202 S N 0.278 115.987 115.700 0.016 0.000 2.567 202 S HA 0.467 4.937 4.470 0.000 0.000 0.262 202 S C 0.904 175.522 174.600 0.031 0.000 1.237 202 S CA 0.258 58.472 58.200 0.023 0.000 1.093 202 S CB 1.363 64.577 63.200 0.023 0.000 1.095 202 S HN 0.469 nan 8.310 nan 0.000 0.489 203 S N 1.293 117.011 115.700 0.031 0.000 2.527 203 S HA 0.144 4.614 4.470 0.000 0.000 0.222 203 S C 0.743 175.375 174.600 0.054 0.000 0.985 203 S CA 0.228 58.450 58.200 0.036 0.000 0.921 203 S CB -0.080 63.136 63.200 0.025 0.000 0.772 203 S HN 0.749 nan 8.310 nan 0.000 0.529 204 T N 0.273 114.860 114.554 0.056 0.000 2.841 204 T HA 0.600 4.950 4.350 0.000 0.000 0.296 204 T C -1.738 173.006 174.700 0.074 0.000 1.166 204 T CA -0.561 61.579 62.100 0.068 0.000 1.007 204 T CB 1.818 70.712 68.868 0.043 0.000 1.253 204 T HN -0.009 nan 8.240 nan 0.000 0.511 205 V N 3.083 123.044 119.914 0.078 0.000 2.459 205 V HA 0.633 4.753 4.120 0.000 0.000 0.295 205 V C 0.692 176.817 176.094 0.052 0.000 1.029 205 V CA -0.639 61.705 62.300 0.074 0.000 0.874 205 V CB 1.548 33.427 31.823 0.094 0.000 0.985 205 V HN 1.123 nan 8.190 nan 0.000 0.438 206 T N 1.601 116.183 114.554 0.046 0.000 2.936 206 T HA 0.652 5.002 4.350 0.000 0.000 0.282 206 T C 1.260 175.986 174.700 0.044 0.000 1.003 206 T CA 0.056 62.178 62.100 0.038 0.000 1.005 206 T CB 1.885 70.771 68.868 0.030 0.000 1.097 206 T HN 0.729 nan 8.240 nan 0.000 0.532 207 A N 0.864 123.707 122.820 0.039 0.000 1.908 207 A HA -0.096 4.224 4.320 0.000 0.000 0.218 207 A C 1.993 179.606 177.584 0.049 0.000 1.181 207 A CA 1.822 53.886 52.037 0.045 0.000 0.627 207 A CB -1.163 17.854 19.000 0.028 0.000 0.818 207 A HN 0.915 nan 8.150 nan 0.000 0.445 208 D N 0.365 120.787 120.400 0.036 0.000 2.133 208 D HA -0.153 4.487 4.640 0.000 0.000 0.195 208 D C 1.400 177.725 176.300 0.042 0.000 0.997 208 D CA 1.540 55.560 54.000 0.033 0.000 0.840 208 D CB -0.430 40.383 40.800 0.022 0.000 0.947 208 D HN 0.419 nan 8.370 nan 0.000 0.452 209 D N 0.129 120.554 120.400 0.043 0.000 2.104 209 D HA -0.111 4.529 4.640 0.000 0.000 0.194 209 D C 2.334 178.669 176.300 0.058 0.000 0.994 209 D CA 0.545 54.571 54.000 0.042 0.000 0.830 209 D CB -0.365 40.461 40.800 0.043 0.000 0.959 209 D HN 0.099 nan 8.370 nan 0.000 0.452 210 V N 1.151 121.117 119.914 0.086 0.000 2.307 210 V HA -0.195 3.925 4.120 0.000 0.000 0.245 210 V C 2.565 178.803 176.094 0.240 0.000 1.045 210 V CA 1.027 63.412 62.300 0.142 0.000 1.024 210 V CB -0.353 31.578 31.823 0.180 0.000 0.651 210 V HN 0.157 nan 8.190 nan 0.000 0.449 211 I N -0.342 120.346 120.570 0.196 0.000 2.208 211 I HA -0.291 3.879 4.170 0.000 0.000 0.245 211 I C 2.520 178.728 176.117 0.151 0.000 1.097 211 I CA 1.766 63.179 61.300 0.188 0.000 1.363 211 I CB -0.332 37.711 38.000 0.070 0.000 1.051 211 I HN 0.257 nan 8.210 nan 0.000 0.413 212 K N -0.144 120.307 120.400 0.085 0.000 2.103 212 K HA -0.078 4.242 4.320 0.000 0.000 0.204 212 K C 2.061 178.674 176.600 0.022 0.000 1.052 212 K CA 1.640 57.952 56.287 0.042 0.000 0.945 212 K CB -0.149 32.361 32.500 0.017 0.000 0.722 212 K HN 0.269 nan 8.250 nan 0.000 0.443 213 T N 0.634 115.198 114.554 0.016 0.000 2.812 213 T HA -0.031 4.319 4.350 0.000 0.000 0.264 213 T C 0.071 174.728 174.700 -0.070 0.000 1.042 213 T CA 0.613 62.689 62.100 -0.040 0.000 1.140 213 T CB -0.066 68.773 68.868 -0.048 0.000 0.870 213 T HN 0.191 nan 8.240 nan 0.000 0.445 214 K N 0.587 120.942 120.400 -0.074 0.000 3.239 214 K HA -0.108 4.212 4.320 0.000 0.000 0.270 214 K C -2.846 173.488 176.600 -0.443 0.000 1.083 214 K CA -0.044 56.102 56.287 -0.234 0.000 0.782 214 K CB -1.427 31.079 32.500 0.009 0.000 1.290 214 K HN 0.391 nan 8.250 nan 0.000 0.474 215 P HA 0.037 nan 4.420 nan 0.000 0.274 215 P C 0.028 176.956 177.300 -0.620 0.000 1.256 215 P CA -0.094 62.749 63.100 -0.429 0.000 0.795 215 P CB 0.640 32.156 31.700 -0.306 0.000 1.038 216 D N -0.710 119.541 120.400 -0.249 0.000 2.213 216 D HA 0.030 4.670 4.640 0.000 0.000 0.205 216 D C 0.237 176.446 176.300 -0.152 0.000 0.961 216 D CA 1.251 55.134 54.000 -0.195 0.000 0.853 216 D CB 0.362 41.094 40.800 -0.113 0.000 0.967 216 D HN 0.091 nan 8.370 nan 0.000 0.496 217 V N 1.846 121.675 119.914 -0.142 0.000 2.531 217 V HA 0.163 4.283 4.120 0.000 0.000 0.301 217 V C 0.088 176.160 176.094 -0.037 0.000 1.034 217 V CA -0.749 61.517 62.300 -0.056 0.000 0.865 217 V CB 2.577 34.379 31.823 -0.035 0.000 0.995 217 V HN -0.232 nan 8.190 nan 0.000 0.424 218 V N 4.404 124.336 119.914 0.030 0.000 2.352 218 V HA 0.168 4.288 4.120 0.000 0.000 0.253 218 V C 0.750 176.839 176.094 -0.008 0.000 1.083 218 V CA 0.084 62.401 62.300 0.027 0.000 0.993 218 V CB 0.626 32.507 31.823 0.096 0.000 1.111 218 V HN 0.951 nan 8.190 nan 0.000 0.490 219 S N 4.196 119.843 115.700 -0.088 0.000 2.562 219 S HA 0.216 4.686 4.470 0.000 0.000 0.281 219 S C 0.597 175.010 174.600 -0.312 0.000 1.333 219 S CA -0.287 57.837 58.200 -0.127 0.000 1.052 219 S CB -0.008 63.089 63.200 -0.171 0.000 0.884 219 S HN 1.270 nan 8.310 nan 0.000 0.506 220 H N -0.780 118.374 119.070 0.141 0.000 2.284 220 H HA -0.182 4.374 4.556 -0.000 0.000 0.322 220 H C 0.297 175.632 175.328 0.011 0.000 0.973 220 H CA 0.660 56.729 56.048 0.035 0.000 1.076 220 H CB -2.195 27.538 29.762 -0.047 0.000 1.596 220 H HN 0.603 nan 8.280 nan 0.000 0.361 221 I N 0.257 120.907 120.570 0.133 0.000 2.423 221 I HA -0.297 3.874 4.170 0.000 0.000 0.254 221 I C 1.747 177.932 176.117 0.113 0.000 1.151 221 I CA 1.777 63.142 61.300 0.108 0.000 1.421 221 I CB -0.115 37.942 38.000 0.094 0.000 1.079 221 I HN 0.761 nan 8.210 nan 0.000 0.431 222 N N 0.906 119.677 118.700 0.119 0.000 2.314 222 N HA 0.131 4.871 4.740 0.000 0.000 0.200 222 N C 0.500 176.037 175.510 0.044 0.000 1.135 222 N CA 0.862 53.962 53.050 0.085 0.000 0.835 222 N CB 0.153 38.694 38.487 0.090 0.000 0.989 222 N HN 0.346 nan 8.380 nan 0.000 0.478 223 G N -1.444 107.387 108.800 0.051 0.000 2.697 223 G HA2 0.186 4.146 3.960 0.000 0.000 0.686 223 G HA3 0.186 4.146 3.960 0.000 0.000 0.686 223 G C -0.289 174.434 174.900 -0.294 0.000 1.179 223 G CA -0.552 44.502 45.100 -0.077 0.000 0.765 223 G HN 0.544 nan 8.290 nan 0.000 0.649 224 G N 0.871 109.282 108.800 -0.649 0.000 4.876 224 G HA2 0.696 4.656 3.960 0.000 0.000 0.304 224 G HA3 0.696 4.656 3.960 0.000 0.000 0.304 224 G C -0.816 173.919 174.900 -0.274 0.000 1.396 224 G CA -0.022 44.653 45.100 -0.708 0.000 0.978 224 G HN 0.719 nan 8.290 nan 0.000 0.565 225 P HA 0.115 nan 4.420 nan 0.000 0.257 225 P C 0.358 177.599 177.300 -0.099 0.000 1.241 225 P CA 0.240 63.264 63.100 -0.127 0.000 0.816 225 P CB 0.662 32.319 31.700 -0.071 0.000 1.150 226 T N 1.569 116.072 114.554 -0.085 0.000 2.761 226 T HA 0.491 4.841 4.350 0.000 0.000 0.296 226 T C 0.413 175.089 174.700 -0.040 0.000 0.934 226 T CA -0.162 61.912 62.100 -0.043 0.000 1.091 226 T CB 0.958 69.818 68.868 -0.013 0.000 0.896 226 T HN 0.096 nan 8.240 nan 0.000 0.515 227 A N 4.132 126.938 122.820 -0.024 0.000 2.302 227 A HA 0.688 5.008 4.320 0.000 0.000 0.285 227 A C 0.715 178.297 177.584 -0.004 0.000 1.105 227 A CA -0.961 51.071 52.037 -0.010 0.000 0.816 227 A CB 0.061 19.057 19.000 -0.007 0.000 1.067 227 A HN 0.980 nan 8.150 nan 0.000 0.489 228 I N 0.066 120.641 120.570 0.008 0.000 3.194 228 I HA 0.379 4.549 4.170 0.000 0.000 0.283 228 I C 0.703 176.808 176.117 -0.021 0.000 1.199 228 I CA -0.250 61.053 61.300 0.004 0.000 1.328 228 I CB 0.485 38.496 38.000 0.019 0.000 1.404 228 I HN 0.672 nan 8.210 nan 0.000 0.618 229 S N 2.337 118.019 115.700 -0.030 0.000 2.600 229 S HA 0.179 4.649 4.470 0.000 0.000 0.265 229 S C 1.221 175.759 174.600 -0.104 0.000 1.325 229 S CA -0.354 57.806 58.200 -0.067 0.000 1.002 229 S CB 1.530 64.699 63.200 -0.051 0.000 0.921 229 S HN 0.792 nan 8.310 nan 0.000 0.554 230 V N -0.733 119.057 119.914 -0.206 0.000 2.490 230 V HA -0.183 3.937 4.120 0.000 0.000 0.250 230 V C 2.274 178.298 176.094 -0.117 0.000 1.061 230 V CA 1.739 63.832 62.300 -0.346 0.000 1.064 230 V CB -1.693 29.693 31.823 -0.727 0.000 0.670 230 V HN 0.794 nan 8.190 nan 0.000 0.461 231 Q N 0.546 120.304 119.800 -0.071 0.000 2.096 231 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 231 Q C 2.335 178.341 176.000 0.009 0.000 0.982 231 Q CA 2.063 57.859 55.803 -0.013 0.000 0.850 231 Q CB -0.409 28.320 28.738 -0.015 0.000 0.901 231 Q HN 0.678 nan 8.270 nan 0.000 0.422 232 E N -0.361 119.840 120.200 0.002 0.000 2.107 232 E HA -0.076 4.274 4.350 0.000 0.000 0.191 232 E C 2.146 178.769 176.600 0.038 0.000 0.982 232 E CA 0.657 57.069 56.400 0.019 0.000 0.809 232 E CB -0.298 29.412 29.700 0.017 0.000 0.756 232 E HN 0.175 nan 8.360 nan 0.000 0.459 233 V N 2.430 122.374 119.914 0.049 0.000 2.287 233 V HA -0.277 3.843 4.120 0.000 0.000 0.248 233 V C 1.807 177.968 176.094 0.112 0.000 1.053 233 V CA 2.169 64.529 62.300 0.100 0.000 1.027 233 V CB -0.558 31.366 31.823 0.167 0.000 0.646 233 V HN 0.132 nan 8.190 nan 0.000 0.447 234 D N -0.186 120.292 120.400 0.129 0.000 2.116 234 D HA -0.173 4.467 4.640 0.000 0.000 0.193 234 D C 2.404 178.730 176.300 0.043 0.000 0.998 234 D CA 1.400 55.462 54.000 0.103 0.000 0.836 234 D CB -0.324 40.540 40.800 0.105 0.000 0.951 234 D HN 0.397 nan 8.370 nan 0.000 0.449 235 R N -0.009 120.509 120.500 0.030 0.000 2.092 235 R HA 0.007 4.347 4.340 0.000 0.000 0.231 235 R C 2.562 178.853 176.300 -0.014 0.000 1.119 235 R CA 0.564 56.666 56.100 0.004 0.000 0.970 235 R CB -0.246 30.058 30.300 0.007 0.000 0.864 235 R HN 0.265 nan 8.270 nan 0.000 0.440 236 I N 0.515 121.088 120.570 0.005 0.000 2.252 236 I HA -0.284 3.886 4.170 0.000 0.000 0.245 236 I C 2.652 178.742 176.117 -0.044 0.000 1.102 236 I CA 1.208 62.503 61.300 -0.008 0.000 1.385 236 I CB -0.125 37.902 38.000 0.045 0.000 1.064 236 I HN 0.198 nan 8.210 nan 0.000 0.414 237 M N 0.345 119.937 119.600 -0.013 0.000 2.175 237 M HA -0.213 4.267 4.480 0.000 0.000 0.264 237 M C 1.283 177.549 176.300 -0.057 0.000 1.063 237 M CA 1.926 57.209 55.300 -0.028 0.000 1.119 237 M CB -0.030 32.568 32.600 -0.003 0.000 1.377 237 M HN 0.129 nan 8.290 nan 0.000 0.415 238 D N -0.335 120.035 120.400 -0.050 0.000 2.277 238 D HA -0.034 4.606 4.640 0.000 0.000 0.209 238 D C 1.227 177.477 176.300 -0.082 0.000 0.970 238 D CA 0.978 54.945 54.000 -0.056 0.000 0.874 238 D CB 0.020 40.801 40.800 -0.032 0.000 0.982 238 D HN 0.502 nan 8.370 nan 0.000 0.504 239 E N -0.131 120.007 120.200 -0.103 0.000 2.476 239 E HA 0.080 4.430 4.350 0.000 0.000 0.199 239 E C 0.415 176.879 176.600 -0.227 0.000 1.021 239 E CA 0.176 56.500 56.400 -0.126 0.000 0.907 239 E CB 0.862 30.509 29.700 -0.088 0.000 0.974 239 E HN 0.180 nan 8.360 nan 0.000 0.489 240 T N -1.128 113.233 114.554 -0.323 0.000 2.901 240 T HA 0.225 4.575 4.350 0.000 0.000 0.293 240 T C -0.362 174.061 174.700 -0.462 0.000 1.084 240 T CA -0.900 60.819 62.100 -0.634 0.000 1.008 240 T CB 1.811 69.942 68.868 -1.228 0.000 1.170 240 T HN -0.104 nan 8.240 nan 0.000 0.509 241 D N -0.058 120.051 120.400 -0.485 0.000 2.424 241 D HA 0.203 4.843 4.640 0.000 0.000 0.220 241 D C -0.289 175.992 176.300 -0.031 0.000 1.150 241 D CA -0.531 53.353 54.000 -0.192 0.000 0.831 241 D CB -0.473 40.270 40.800 -0.096 0.000 0.981 241 D HN 0.344 nan 8.370 nan 0.000 0.500 242 F N 1.968 121.899 119.950 -0.031 0.000 2.450 242 F HA 0.488 5.015 4.527 -0.000 0.000 0.339 242 F C 1.435 177.215 175.800 -0.034 0.000 1.146 242 F CA -2.080 55.900 58.000 -0.034 0.000 1.267 242 F CB -0.002 38.985 39.000 -0.022 0.000 1.178 242 F HN -0.033 nan 8.300 nan 0.000 0.585 243 A N 3.642 126.556 122.820 0.155 0.000 2.483 243 A HA 0.408 4.728 4.320 0.000 0.000 0.238 243 A C -0.113 177.518 177.584 0.078 0.000 1.070 243 A CA -0.249 51.828 52.037 0.066 0.000 0.770 243 A CB -0.153 18.856 19.000 0.015 0.000 1.008 243 A HN 0.746 nan 8.150 nan 0.000 0.497 244 M N 2.412 122.042 119.600 0.049 0.000 2.023 244 M HA 0.226 4.707 4.480 0.000 0.000 0.325 244 M C -0.071 176.261 176.300 0.054 0.000 0.963 244 M CA 0.121 55.454 55.300 0.056 0.000 0.928 244 M CB 1.201 33.828 32.600 0.044 0.000 1.429 244 M HN 0.852 nan 8.290 nan 0.000 0.404 245 E N 4.484 124.733 120.200 0.083 0.000 2.152 245 E HA 0.351 4.701 4.350 0.000 0.000 0.285 245 E C -1.165 175.529 176.600 0.158 0.000 1.043 245 E CA -0.324 56.149 56.400 0.121 0.000 0.839 245 E CB 0.924 30.716 29.700 0.153 0.000 1.069 245 E HN 0.656 nan 8.360 nan 0.000 0.399 246 I N 5.768 126.463 120.570 0.208 0.000 2.342 246 I HA 0.139 4.309 4.170 0.000 0.000 0.291 246 I C 0.168 176.452 176.117 0.278 0.000 1.010 246 I CA -0.754 60.704 61.300 0.263 0.000 1.308 246 I CB 1.258 39.477 38.000 0.364 0.000 1.400 246 I HN 0.353 nan 8.210 nan 0.000 0.488 247 V N 3.342 123.351 119.914 0.158 0.000 2.732 247 V HA 0.374 4.494 4.120 0.000 0.000 0.310 247 V C 0.602 176.706 176.094 0.017 0.000 1.053 247 V CA -0.642 61.704 62.300 0.077 0.000 0.957 247 V CB 1.791 33.606 31.823 -0.013 0.000 1.018 247 V HN 0.804 nan 8.190 nan 0.000 0.452 248 Q N 2.214 122.001 119.800 -0.022 0.000 2.079 248 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 248 Q C 1.188 177.164 176.000 -0.039 0.000 0.974 248 Q CA 2.205 57.978 55.803 -0.050 0.000 0.840 248 Q CB -0.555 28.149 28.738 -0.057 0.000 0.898 248 Q HN 0.911 nan 8.270 nan 0.000 0.430 249 C N 1.699 120.973 119.300 -0.043 0.000 3.089 249 C HA 0.753 5.213 4.460 0.000 0.000 0.548 249 C C 0.652 175.605 174.990 -0.061 0.000 1.205 249 C CA -0.277 58.712 59.018 -0.048 0.000 1.398 249 C CB -1.413 26.301 27.740 -0.044 0.000 1.764 249 C HN 0.541 nan 8.230 nan 0.000 0.638 250 G N 0.363 109.137 108.800 -0.043 0.000 2.870 250 G HA2 0.325 4.285 3.960 0.000 0.000 0.299 250 G HA3 0.325 4.285 3.960 0.000 0.000 0.299 250 G C -1.227 173.662 174.900 -0.019 0.000 1.324 250 G CA -0.331 44.744 45.100 -0.041 0.000 0.808 250 G HN 0.251 nan 8.290 nan 0.000 0.535 251 N N 1.212 119.907 118.700 -0.009 0.000 2.430 251 N HA 0.239 4.979 4.740 0.000 0.000 0.265 251 N C -1.306 174.215 175.510 0.019 0.000 1.100 251 N CA -1.796 51.254 53.050 -0.000 0.000 0.961 251 N CB 2.076 40.562 38.487 -0.002 0.000 1.075 251 N HN 0.063 nan 8.380 nan 0.000 0.478 252 P HA -0.081 nan 4.420 nan 0.000 0.222 252 P C 1.056 178.381 177.300 0.042 0.000 1.153 252 P CA 0.911 64.026 63.100 0.025 0.000 0.798 252 P CB 0.588 32.296 31.700 0.013 0.000 0.796 253 K N 0.002 120.423 120.400 0.036 0.000 2.025 253 K HA -0.078 4.242 4.320 0.000 0.000 0.207 253 K C 1.997 178.647 176.600 0.083 0.000 1.049 253 K CA 1.156 57.472 56.287 0.049 0.000 0.933 253 K CB -0.257 32.257 32.500 0.024 0.000 0.714 253 K HN -0.073 nan 8.250 nan 0.000 0.438 254 I N 1.360 121.968 120.570 0.064 0.000 2.439 254 I HA -0.137 4.033 4.170 0.000 0.000 0.251 254 I C 2.477 178.683 176.117 0.148 0.000 1.139 254 I CA 1.064 62.422 61.300 0.097 0.000 1.438 254 I CB -1.475 36.551 38.000 0.043 0.000 1.085 254 I HN 0.189 nan 8.210 nan 0.000 0.427 255 A N 0.946 123.834 122.820 0.112 0.000 1.883 255 A HA -0.294 4.026 4.320 0.000 0.000 0.217 255 A C 2.145 179.806 177.584 0.128 0.000 1.186 255 A CA 2.314 54.425 52.037 0.123 0.000 0.624 255 A CB -0.852 18.209 19.000 0.102 0.000 0.822 255 A HN 0.436 nan 8.150 nan 0.000 0.444 256 D N -2.078 118.391 120.400 0.116 0.000 2.097 256 D HA -0.221 4.419 4.640 0.000 0.000 0.195 256 D C 1.776 178.142 176.300 0.110 0.000 0.989 256 D CA 1.596 55.656 54.000 0.100 0.000 0.827 256 D CB -0.333 40.518 40.800 0.086 0.000 0.966 256 D HN 0.502 nan 8.370 nan 0.000 0.456 257 Y N 0.425 120.742 120.300 0.029 0.000 2.128 257 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 257 Y C 2.205 178.120 175.900 0.026 0.000 1.154 257 Y CA 1.713 59.828 58.100 0.024 0.000 1.149 257 Y CB -0.462 38.010 38.460 0.020 0.000 0.976 257 Y HN -0.068 nan 8.280 nan 0.000 0.505 258 V N 0.279 120.291 119.914 0.164 0.000 2.295 258 V HA -0.356 3.764 4.120 0.000 0.000 0.246 258 V C 2.633 178.720 176.094 -0.010 0.000 1.049 258 V CA 1.869 64.216 62.300 0.077 0.000 1.024 258 V CB -1.553 30.347 31.823 0.127 0.000 0.648 258 V HN 0.589 nan 8.190 nan 0.000 0.447 259 A N -0.181 122.652 122.820 0.021 0.000 1.877 259 A HA -0.212 4.108 4.320 0.000 0.000 0.216 259 A C 2.376 179.938 177.584 -0.037 0.000 1.186 259 A CA 1.818 53.862 52.037 0.012 0.000 0.620 259 A CB -0.491 18.546 19.000 0.061 0.000 0.822 259 A HN 0.494 nan 8.150 nan 0.000 0.443 260 R N -1.157 119.304 120.500 -0.065 0.000 2.081 260 R HA -0.081 4.259 4.340 0.000 0.000 0.235 260 R C 2.557 178.765 176.300 -0.154 0.000 1.131 260 R CA 1.546 57.588 56.100 -0.097 0.000 0.960 260 R CB -0.273 29.971 30.300 -0.094 0.000 0.856 260 R HN 0.533 nan 8.270 nan 0.000 0.436 261 R N 0.471 120.814 120.500 -0.262 0.000 2.075 261 R HA -0.072 4.268 4.340 0.000 0.000 0.232 261 R C 2.201 178.414 176.300 -0.145 0.000 1.126 261 R CA 1.358 57.297 56.100 -0.269 0.000 0.963 261 R CB -0.202 29.830 30.300 -0.447 0.000 0.858 261 R HN 0.213 nan 8.270 nan 0.000 0.435 262 A N 0.746 123.501 122.820 -0.109 0.000 1.940 262 A HA -0.161 4.159 4.320 0.000 0.000 0.219 262 A C 2.319 179.868 177.584 -0.058 0.000 1.176 262 A CA 1.791 53.788 52.037 -0.067 0.000 0.631 262 A CB -0.766 18.205 19.000 -0.049 0.000 0.814 262 A HN 0.532 nan 8.150 nan 0.000 0.446 263 A N -0.163 122.622 122.820 -0.057 0.000 1.877 263 A HA -0.198 4.122 4.320 0.000 0.000 0.216 263 A C 1.912 179.468 177.584 -0.046 0.000 1.186 263 A CA 1.749 53.760 52.037 -0.044 0.000 0.620 263 A CB -0.603 18.375 19.000 -0.037 0.000 0.822 263 A HN 0.634 nan 8.150 nan 0.000 0.443 264 E N -0.365 119.799 120.200 -0.060 0.000 2.077 264 E HA -0.152 4.198 4.350 0.000 0.000 0.193 264 E C 1.359 177.930 176.600 -0.048 0.000 0.989 264 E CA 1.188 57.554 56.400 -0.055 0.000 0.800 264 E CB -0.028 29.630 29.700 -0.071 0.000 0.746 264 E HN 0.329 nan 8.360 nan 0.000 0.452 265 K N -0.581 119.786 120.400 -0.054 0.000 2.404 265 K HA 0.101 4.421 4.320 0.000 0.000 0.194 265 K C 0.816 177.392 176.600 -0.040 0.000 1.023 265 K CA 0.654 56.913 56.287 -0.046 0.000 1.094 265 K CB 1.004 33.474 32.500 -0.050 0.000 0.841 265 K HN 0.259 nan 8.250 nan 0.000 0.523 266 G N 2.302 111.079 108.800 -0.038 0.000 2.198 266 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 266 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 266 G C 0.350 175.228 174.900 -0.035 0.000 1.042 266 G CA 0.121 45.201 45.100 -0.033 0.000 0.791 266 G HN 0.258 nan 8.290 nan 0.000 0.502 267 Q N -0.808 118.968 119.800 -0.039 0.000 2.172 267 Q HA 0.352 4.692 4.340 0.000 0.000 0.217 267 Q C 2.481 178.456 176.000 -0.041 0.000 0.832 267 Q CA -0.198 55.581 55.803 -0.040 0.000 1.010 267 Q CB 0.236 28.949 28.738 -0.041 0.000 1.133 267 Q HN 0.649 nan 8.270 nan 0.000 0.489 268 L N -0.515 120.683 121.223 -0.042 0.000 2.265 268 L HA -0.084 4.256 4.340 0.000 0.000 0.215 268 L C 2.035 178.870 176.870 -0.059 0.000 1.117 268 L CA 1.285 56.095 54.840 -0.050 0.000 0.782 268 L CB -0.443 41.591 42.059 -0.042 0.000 0.914 268 L HN 0.270 nan 8.230 nan 0.000 0.441 269 G N -0.447 108.326 108.800 -0.045 0.000 2.471 269 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 269 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 269 G C 1.751 176.625 174.900 -0.043 0.000 1.125 269 G CA 0.130 45.206 45.100 -0.041 0.000 0.775 269 G HN 0.292 nan 8.290 nan 0.000 0.548 270 R N -0.495 119.980 120.500 -0.041 0.000 2.297 270 R HA 0.144 4.484 4.340 0.000 0.000 0.197 270 R C 0.051 176.325 176.300 -0.043 0.000 0.943 270 R CA -0.145 55.937 56.100 -0.030 0.000 1.038 270 R CB 0.348 30.637 30.300 -0.018 0.000 0.957 270 R HN 0.203 nan 8.270 nan 0.000 0.484 271 V N 3.847 123.711 119.914 -0.083 0.000 2.488 271 V HA 0.207 4.327 4.120 0.000 0.000 0.277 271 V C 0.320 176.279 176.094 -0.224 0.000 1.046 271 V CA -0.187 62.032 62.300 -0.135 0.000 0.986 271 V CB 0.881 32.605 31.823 -0.164 0.000 0.989 271 V HN 0.150 nan 8.190 nan 0.000 0.475 272 I N 1.190 121.650 120.570 -0.184 0.000 2.828 272 I HA 0.702 4.872 4.170 0.000 0.000 0.302 272 I C -1.431 174.630 176.117 -0.093 0.000 1.101 272 I CA -0.737 60.465 61.300 -0.163 0.000 1.031 272 I CB 2.377 40.384 38.000 0.012 0.000 1.231 272 I HN 0.252 nan 8.210 nan 0.000 0.427 273 F N 2.524 122.525 119.950 0.086 0.000 2.436 273 F HA 0.867 5.394 4.527 -0.000 0.000 0.340 273 F C 0.728 176.582 175.800 0.089 0.000 1.113 273 F CA -0.906 57.140 58.000 0.077 0.000 1.022 273 F CB 1.841 40.878 39.000 0.061 0.000 1.128 273 F HN 0.742 nan 8.300 nan 0.000 0.466 274 G N 2.116 111.104 108.800 0.312 0.000 2.733 274 G HA2 0.289 4.249 3.960 0.000 0.000 0.288 274 G HA3 0.289 4.249 3.960 0.000 0.000 0.288 274 G C -0.119 174.852 174.900 0.118 0.000 1.373 274 G CA -0.669 44.557 45.100 0.210 0.000 0.895 274 G HN 0.566 nan 8.290 nan 0.000 0.479 275 N N -0.926 117.825 118.700 0.084 0.000 2.387 275 N HA 0.072 4.812 4.740 0.000 0.000 0.176 275 N C 0.072 175.559 175.510 -0.038 0.000 1.022 275 N CA 0.464 53.529 53.050 0.026 0.000 0.883 275 N CB 0.294 38.810 38.487 0.047 0.000 1.019 275 N HN 0.573 nan 8.380 nan 0.000 0.435 276 D N -0.219 120.118 120.400 -0.104 0.000 2.737 276 D HA -0.182 4.458 4.640 0.000 0.000 0.238 276 D C -1.269 175.077 176.300 0.076 0.000 1.157 276 D CA 0.781 54.669 54.000 -0.188 0.000 0.694 276 D CB -0.982 39.553 40.800 -0.441 0.000 1.021 276 D HN 0.367 nan 8.370 nan 0.000 0.420 277 A N 0.767 123.667 122.820 0.134 0.000 2.594 277 A HA 0.753 5.073 4.320 0.000 0.000 0.295 277 A C -2.850 174.791 177.584 0.095 0.000 1.071 277 A CA -1.363 50.736 52.037 0.104 0.000 0.685 277 A CB 1.588 20.603 19.000 0.025 0.000 1.285 277 A HN 0.060 nan 8.150 nan 0.000 0.405 278 P HA 0.297 nan 4.420 nan 0.000 0.266 278 P C -0.057 177.279 177.300 0.060 0.000 1.195 278 P CA 0.521 63.551 63.100 -0.116 0.000 0.768 278 P CB 0.828 32.331 31.700 -0.328 0.000 0.838 279 S N 0.400 116.077 115.700 -0.038 0.000 2.727 279 S HA 0.547 5.017 4.470 0.000 0.000 0.278 279 S C 1.288 175.841 174.600 -0.077 0.000 1.186 279 S CA -0.235 57.967 58.200 0.003 0.000 0.836 279 S CB 0.764 64.012 63.200 0.079 0.000 1.186 279 S HN 0.396 nan 8.310 nan 0.000 0.499 280 G N 0.635 109.405 108.800 -0.050 0.000 2.450 280 G HA2 -0.084 3.876 3.960 0.000 0.000 0.220 280 G HA3 -0.084 3.876 3.960 0.000 0.000 0.220 280 G C 1.069 175.937 174.900 -0.053 0.000 1.130 280 G CA 1.647 46.711 45.100 -0.059 0.000 0.760 280 G HN 0.766 nan 8.290 nan 0.000 0.557 281 T N -0.009 114.521 114.554 -0.041 0.000 2.746 281 T HA 0.328 4.678 4.350 0.000 0.000 0.267 281 T C 1.313 175.987 174.700 -0.044 0.000 1.039 281 T CA 1.739 63.816 62.100 -0.038 0.000 1.142 281 T CB -0.229 68.619 68.868 -0.033 0.000 0.866 281 T HN 0.899 nan 8.240 nan 0.000 0.444 282 G N -0.066 108.702 108.800 -0.054 0.000 2.347 282 G HA2 0.341 4.301 3.960 0.000 0.000 0.224 282 G HA3 0.341 4.301 3.960 0.000 0.000 0.224 282 G C -2.409 172.447 174.900 -0.072 0.000 1.318 282 G CA -0.782 44.279 45.100 -0.064 0.000 1.016 282 G HN 0.238 nan 8.290 nan 0.000 0.469 283 L N 0.568 121.757 121.223 -0.057 0.000 2.476 283 L HA 0.792 5.132 4.340 0.000 0.000 0.269 283 L C -0.891 175.978 176.870 -0.001 0.000 0.965 283 L CA -0.763 54.050 54.840 -0.046 0.000 0.845 283 L CB 1.421 43.430 42.059 -0.084 0.000 1.259 283 L HN 0.570 nan 8.230 nan 0.000 0.403 284 I N 7.261 127.843 120.570 0.021 0.000 2.623 284 I HA 0.304 4.474 4.170 0.000 0.000 0.275 284 I C -1.466 174.679 176.117 0.047 0.000 1.108 284 I CA -1.179 60.135 61.300 0.023 0.000 1.120 284 I CB 1.697 39.699 38.000 0.002 0.000 1.249 284 I HN 0.426 nan 8.210 nan 0.000 0.500 285 P HA -0.114 nan 4.420 nan 0.000 0.219 285 P C 1.113 178.446 177.300 0.055 0.000 1.146 285 P CA 1.213 64.361 63.100 0.079 0.000 0.808 285 P CB 0.432 32.183 31.700 0.085 0.000 0.779 286 L N -1.061 120.183 121.223 0.035 0.000 2.653 286 L HA 0.221 4.561 4.340 0.000 0.000 0.232 286 L C 2.386 179.253 176.870 -0.005 0.000 1.169 286 L CA 0.139 54.990 54.840 0.019 0.000 0.951 286 L CB -0.857 41.211 42.059 0.014 0.000 1.181 286 L HN -0.010 nan 8.230 nan 0.000 0.460 287 G N 0.948 109.747 108.800 -0.002 0.000 2.440 287 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 287 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 287 G C 1.463 176.320 174.900 -0.073 0.000 1.154 287 G CA 0.476 45.558 45.100 -0.030 0.000 0.767 287 G HN 0.188 nan 8.290 nan 0.000 0.552 288 I N 0.826 121.370 120.570 -0.042 0.000 2.252 288 I HA -0.034 4.136 4.170 0.000 0.000 0.245 288 I C 2.860 178.908 176.117 -0.115 0.000 1.102 288 I CA 0.640 61.898 61.300 -0.070 0.000 1.385 288 I CB -1.219 36.801 38.000 0.034 0.000 1.064 288 I HN 0.157 nan 8.210 nan 0.000 0.414 289 L N 0.227 121.419 121.223 -0.052 0.000 2.042 289 L HA -0.230 4.110 4.340 0.000 0.000 0.210 289 L C 2.829 179.646 176.870 -0.088 0.000 1.076 289 L CA 1.473 56.285 54.840 -0.046 0.000 0.749 289 L CB -0.567 41.485 42.059 -0.012 0.000 0.893 289 L HN 0.183 nan 8.230 nan 0.000 0.432 290 R N -0.342 120.100 120.500 -0.098 0.000 2.081 290 R HA -0.145 4.195 4.340 0.000 0.000 0.235 290 R C 2.151 178.339 176.300 -0.187 0.000 1.131 290 R CA 1.414 57.450 56.100 -0.107 0.000 0.960 290 R CB -0.353 29.899 30.300 -0.080 0.000 0.856 290 R HN 0.377 nan 8.270 nan 0.000 0.436 291 N N 0.586 119.088 118.700 -0.331 0.000 2.069 291 N HA -0.175 4.565 4.740 0.000 0.000 0.191 291 N C 1.716 176.866 175.510 -0.600 0.000 1.031 291 N CA 1.644 54.311 53.050 -0.638 0.000 0.852 291 N CB -0.158 37.573 38.487 -1.260 0.000 1.018 291 N HN 0.201 nan 8.380 nan 0.000 0.423 292 M N -0.342 119.005 119.600 -0.422 0.000 2.086 292 M HA -0.144 4.336 4.480 0.000 0.000 0.261 292 M C 2.325 178.613 176.300 -0.021 0.000 1.067 292 M CA 1.167 56.421 55.300 -0.075 0.000 1.116 292 M CB -0.319 32.300 32.600 0.032 0.000 1.348 292 M HN 0.173 nan 8.290 nan 0.000 0.407 293 C N -0.108 119.161 119.300 -0.051 0.000 2.429 293 C HA -0.163 4.297 4.460 0.000 0.000 0.277 293 C C 2.833 177.812 174.990 -0.018 0.000 1.262 293 C CA 1.127 60.132 59.018 -0.022 0.000 1.733 293 C CB -1.113 26.611 27.740 -0.026 0.000 2.010 293 C HN 0.599 nan 8.230 nan 0.000 0.483 294 Q N 0.502 120.274 119.800 -0.046 0.000 2.050 294 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 294 Q C 2.127 178.133 176.000 0.011 0.000 0.980 294 Q CA 1.665 57.453 55.803 -0.026 0.000 0.840 294 Q CB -0.072 28.634 28.738 -0.053 0.000 0.898 294 Q HN 0.508 nan 8.270 nan 0.000 0.424 295 I N 0.916 121.506 120.570 0.033 0.000 2.252 295 I HA -0.175 3.995 4.170 0.000 0.000 0.245 295 I C 2.471 178.637 176.117 0.083 0.000 1.102 295 I CA 1.299 62.661 61.300 0.104 0.000 1.385 295 I CB -1.690 36.464 38.000 0.256 0.000 1.064 295 I HN 0.296 nan 8.210 nan 0.000 0.414 296 A N 1.056 123.920 122.820 0.074 0.000 1.873 296 A HA -0.179 4.141 4.320 0.000 0.000 0.215 296 A C 2.508 180.114 177.584 0.036 0.000 1.186 296 A CA 2.292 54.362 52.037 0.056 0.000 0.616 296 A CB -0.753 18.279 19.000 0.053 0.000 0.823 296 A HN 0.539 nan 8.150 nan 0.000 0.442 297 S N -1.925 113.792 115.700 0.027 0.000 2.470 297 S HA 0.065 4.535 4.470 0.000 0.000 0.225 297 S C 1.627 176.239 174.600 0.019 0.000 1.006 297 S CA 1.168 59.380 58.200 0.019 0.000 0.934 297 S CB -0.075 63.132 63.200 0.012 0.000 0.778 297 S HN 0.338 nan 8.310 nan 0.000 0.517 298 M N 0.723 120.337 119.600 0.023 0.000 2.538 298 M HA 0.363 4.843 4.480 0.000 0.000 0.259 298 M C 1.069 177.386 176.300 0.029 0.000 1.217 298 M CA 0.477 55.791 55.300 0.024 0.000 1.131 298 M CB -0.467 32.147 32.600 0.023 0.000 1.382 298 M HN 0.259 nan 8.290 nan 0.000 0.520 299 S N 0.056 115.777 115.700 0.035 0.000 2.578 299 S HA 0.072 4.542 4.470 0.000 0.000 0.231 299 S C 0.205 174.820 174.600 0.025 0.000 0.994 299 S CA -0.110 58.110 58.200 0.034 0.000 0.956 299 S CB 0.240 63.469 63.200 0.048 0.000 0.870 299 S HN 0.475 nan 8.310 nan 0.000 0.494 300 D N 1.209 121.624 120.400 0.024 0.000 2.870 300 D HA -0.153 4.487 4.640 0.000 0.000 0.228 300 D C -0.628 175.684 176.300 0.020 0.000 1.147 300 D CA 0.386 54.397 54.000 0.018 0.000 0.757 300 D CB -1.258 39.549 40.800 0.010 0.000 1.091 300 D HN 0.219 nan 8.370 nan 0.000 0.429 301 I N 0.997 121.585 120.570 0.031 0.000 2.396 301 I HA 0.219 4.389 4.170 0.000 0.000 0.292 301 I C 0.848 176.986 176.117 0.036 0.000 0.999 301 I CA -0.433 60.887 61.300 0.034 0.000 1.310 301 I CB 0.862 38.894 38.000 0.053 0.000 1.404 301 I HN -0.020 nan 8.210 nan 0.000 0.496 302 D N 8.626 129.043 120.400 0.028 0.000 2.488 302 D HA 0.033 4.673 4.640 0.000 0.000 0.238 302 D C -1.239 175.085 176.300 0.039 0.000 1.138 302 D CA -1.191 52.825 54.000 0.027 0.000 0.873 302 D CB 0.641 41.452 40.800 0.019 0.000 1.183 302 D HN 0.323 nan 8.370 nan 0.000 0.458 303 P HA -0.170 nan 4.420 nan 0.000 0.216 303 P C 0.773 178.104 177.300 0.052 0.000 1.150 303 P CA 1.228 64.357 63.100 0.049 0.000 0.837 303 P CB 0.451 32.174 31.700 0.037 0.000 0.786 304 E N -0.303 119.920 120.200 0.038 0.000 2.153 304 E HA -0.091 4.259 4.350 0.000 0.000 0.194 304 E C 2.107 178.728 176.600 0.035 0.000 0.988 304 E CA 0.788 57.208 56.400 0.034 0.000 0.811 304 E CB -1.032 28.683 29.700 0.024 0.000 0.746 304 E HN 0.080 nan 8.360 nan 0.000 0.466 305 V N 0.734 120.668 119.914 0.032 0.000 2.453 305 V HA -0.172 3.949 4.120 0.000 0.000 0.247 305 V C 2.186 178.302 176.094 0.037 0.000 1.048 305 V CA 1.527 63.840 62.300 0.022 0.000 1.049 305 V CB -0.690 31.140 31.823 0.012 0.000 0.672 305 V HN 0.341 nan 8.190 nan 0.000 0.457 306 A N 0.042 122.911 122.820 0.082 0.000 1.940 306 A HA -0.171 4.149 4.320 0.000 0.000 0.219 306 A C 2.391 180.092 177.584 0.195 0.000 1.176 306 A CA 2.079 54.222 52.037 0.177 0.000 0.631 306 A CB -0.662 18.462 19.000 0.207 0.000 0.814 306 A HN 0.343 nan 8.150 nan 0.000 0.446 307 V N -0.742 119.245 119.914 0.122 0.000 2.332 307 V HA -0.349 3.771 4.120 0.000 0.000 0.248 307 V C 2.653 178.793 176.094 0.077 0.000 1.055 307 V CA 2.088 64.451 62.300 0.105 0.000 1.038 307 V CB -1.202 30.662 31.823 0.069 0.000 0.651 307 V HN 0.725 nan 8.190 nan 0.000 0.450 308 C N -0.338 118.985 119.300 0.037 0.000 2.413 308 C HA -0.230 4.230 4.460 0.000 0.000 0.276 308 C C 2.827 177.795 174.990 -0.036 0.000 1.248 308 C CA 1.374 60.395 59.018 0.005 0.000 1.742 308 C CB -1.061 26.673 27.740 -0.009 0.000 2.017 308 C HN 0.541 nan 8.230 nan 0.000 0.481 309 M N 0.784 120.319 119.600 -0.109 0.000 2.279 309 M HA -0.119 4.361 4.480 0.000 0.000 0.264 309 M C 2.130 178.278 176.300 -0.253 0.000 1.062 309 M CA 1.815 56.902 55.300 -0.355 0.000 1.099 309 M CB -0.300 31.811 32.600 -0.815 0.000 1.394 309 M HN 0.456 nan 8.290 nan 0.000 0.426 310 A N -0.745 122.118 122.820 0.071 0.000 2.267 310 A HA 0.079 4.399 4.320 0.000 0.000 0.213 310 A C 1.729 179.396 177.584 0.138 0.000 1.192 310 A CA 1.060 53.245 52.037 0.246 0.000 0.851 310 A CB -0.299 18.914 19.000 0.355 0.000 0.881 310 A HN 0.515 nan 8.150 nan 0.000 0.494 311 T N -5.381 109.223 114.554 0.083 0.000 3.212 311 T HA 0.316 4.666 4.350 0.000 0.000 0.157 311 T C 1.944 176.680 174.700 0.060 0.000 0.908 311 T CA 1.000 63.144 62.100 0.074 0.000 0.954 311 T CB -0.720 68.186 68.868 0.065 0.000 1.709 311 T HN 0.227 nan 8.240 nan 0.000 0.335 312 G N 1.693 110.518 108.800 0.042 0.000 2.422 312 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 312 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 312 G C 1.492 176.411 174.900 0.030 0.000 1.146 312 G CA 0.917 46.038 45.100 0.036 0.000 0.769 312 G HN 0.527 nan 8.290 nan 0.000 0.547 313 N N 1.011 119.717 118.700 0.010 0.000 2.104 313 N HA -0.076 4.664 4.740 0.000 0.000 0.190 313 N C 2.511 178.041 175.510 0.033 0.000 1.024 313 N CA 1.404 54.452 53.050 -0.004 0.000 0.853 313 N CB -0.343 38.111 38.487 -0.055 0.000 1.008 313 N HN 0.243 nan 8.380 nan 0.000 0.424 314 S N -0.377 115.362 115.700 0.066 0.000 2.357 314 S HA -0.090 4.380 4.470 0.000 0.000 0.221 314 S C 2.111 176.841 174.600 0.216 0.000 1.031 314 S CA 1.598 59.889 58.200 0.151 0.000 0.982 314 S CB -0.597 62.695 63.200 0.154 0.000 0.853 314 S HN 0.668 nan 8.310 nan 0.000 0.458 315 T N 0.890 115.537 114.554 0.155 0.000 2.951 315 T HA 0.158 4.508 4.350 0.000 0.000 0.268 315 T C 1.873 176.649 174.700 0.127 0.000 1.073 315 T CA 0.913 63.109 62.100 0.161 0.000 1.134 315 T CB -0.410 68.523 68.868 0.109 0.000 0.884 315 T HN 0.315 nan 8.240 nan 0.000 0.479 316 A N 1.395 124.264 122.820 0.081 0.000 1.877 316 A HA 0.068 4.388 4.320 0.000 0.000 0.216 316 A C 2.614 180.216 177.584 0.031 0.000 1.186 316 A CA 1.542 53.605 52.037 0.044 0.000 0.620 316 A CB -1.146 17.867 19.000 0.022 0.000 0.822 316 A HN 0.391 nan 8.150 nan 0.000 0.443 317 V N -1.693 118.232 119.914 0.018 0.000 2.343 317 V HA -0.273 3.847 4.120 0.000 0.000 0.247 317 V C 2.235 178.232 176.094 -0.161 0.000 1.051 317 V CA 1.949 64.194 62.300 -0.091 0.000 1.036 317 V CB -0.915 30.818 31.823 -0.149 0.000 0.654 317 V HN 0.692 nan 8.190 nan 0.000 0.451 318 Y N 0.172 120.533 120.300 0.102 0.000 2.511 318 Y HA 0.353 4.903 4.550 -0.000 0.000 0.279 318 Y C 1.858 177.847 175.900 0.147 0.000 1.157 318 Y CA 0.519 58.732 58.100 0.189 0.000 1.300 318 Y CB -0.074 38.515 38.460 0.215 0.000 1.052 318 Y HN 0.363 nan 8.280 nan 0.000 0.529 319 G N 1.294 110.183 108.800 0.148 0.000 2.273 319 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 319 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 319 G C -0.267 174.628 174.900 -0.008 0.000 1.047 319 G CA 0.013 45.139 45.100 0.042 0.000 0.869 319 G HN 0.272 nan 8.290 nan 0.000 0.502 320 L N -0.581 120.671 121.223 0.048 0.000 2.325 320 L HA 0.390 4.730 4.340 0.000 0.000 0.279 320 L C 1.002 177.883 176.870 0.018 0.000 1.054 320 L CA -1.020 53.828 54.840 0.014 0.000 0.804 320 L CB 1.275 43.381 42.059 0.078 0.000 1.200 320 L HN 0.117 nan 8.230 nan 0.000 0.436 321 N N 1.126 119.825 118.700 -0.001 0.000 2.878 321 N HA 0.061 4.801 4.740 0.000 0.000 0.282 321 N C -0.461 175.063 175.510 0.023 0.000 1.284 321 N CA 0.129 53.181 53.050 0.004 0.000 1.053 321 N CB 0.075 38.553 38.487 -0.014 0.000 1.382 321 N HN 0.716 nan 8.380 nan 0.000 0.529 322 T N -2.747 111.831 114.554 0.041 0.000 2.645 322 T HA 0.518 4.868 4.350 0.000 0.000 0.300 322 T C 0.430 175.162 174.700 0.053 0.000 1.210 322 T CA 0.171 62.300 62.100 0.048 0.000 1.034 322 T CB 0.487 69.394 68.868 0.064 0.000 1.537 322 T HN 0.207 nan 8.240 nan 0.000 0.492 323 G N -0.327 108.506 108.800 0.054 0.000 2.184 323 G HA2 -0.165 3.795 3.960 0.000 0.000 0.264 323 G HA3 -0.165 3.795 3.960 0.000 0.000 0.264 323 G C -0.101 174.824 174.900 0.042 0.000 0.975 323 G CA 0.407 45.540 45.100 0.055 0.000 0.642 323 G HN 1.187 nan 8.290 nan 0.000 0.536 324 V N 1.188 121.122 119.914 0.034 0.000 2.686 324 V HA 0.517 4.637 4.120 0.000 0.000 0.306 324 V C 0.339 176.445 176.094 0.021 0.000 1.065 324 V CA -0.900 61.415 62.300 0.025 0.000 0.894 324 V CB 2.018 33.853 31.823 0.021 0.000 1.004 324 V HN 0.269 nan 8.190 nan 0.000 0.424 325 I N 4.355 124.936 120.570 0.018 0.000 2.278 325 I HA 0.637 4.807 4.170 0.000 0.000 0.296 325 I C 0.432 176.555 176.117 0.011 0.000 1.121 325 I CA 0.338 61.647 61.300 0.014 0.000 1.267 325 I CB 0.411 38.419 38.000 0.014 0.000 1.447 325 I HN 0.757 nan 8.210 nan 0.000 0.509 326 A N 7.554 130.379 122.820 0.009 0.000 2.589 326 A HA 0.718 5.038 4.320 0.000 0.000 0.296 326 A C -2.901 174.686 177.584 0.005 0.000 1.062 326 A CA -1.445 50.596 52.037 0.006 0.000 0.686 326 A CB 1.388 20.391 19.000 0.006 0.000 1.282 326 A HN 0.286 nan 8.150 nan 0.000 0.404 327 P HA 0.322 nan 4.420 nan 0.000 0.264 327 P C 1.153 178.453 177.300 0.000 0.000 1.183 327 P CA 2.255 65.356 63.100 0.001 0.000 0.763 327 P CB 0.699 32.400 31.700 0.000 0.000 0.807 328 G N 1.493 110.293 108.800 -0.000 0.000 2.241 328 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 328 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 328 G C 0.190 175.089 174.900 -0.001 0.000 0.998 328 G CA -0.235 44.864 45.100 -0.002 0.000 0.621 328 G HN 0.493 nan 8.290 nan 0.000 0.519 329 K N 1.479 121.880 120.400 0.003 0.000 2.202 329 K HA 0.375 4.695 4.320 0.000 0.000 0.264 329 K C 0.583 177.189 176.600 0.009 0.000 1.010 329 K CA -0.353 55.939 56.287 0.007 0.000 0.940 329 K CB 0.713 33.220 32.500 0.012 0.000 0.983 329 K HN 0.538 nan 8.250 nan 0.000 0.475 330 E N 0.498 120.706 120.200 0.013 0.000 2.413 330 E HA 0.041 4.391 4.350 0.000 0.000 0.263 330 E C -0.204 176.406 176.600 0.017 0.000 1.015 330 E CA -0.088 56.321 56.400 0.016 0.000 0.916 330 E CB 0.508 30.222 29.700 0.024 0.000 0.947 330 E HN 0.524 nan 8.360 nan 0.000 0.440 331 A N 4.286 127.114 122.820 0.013 0.000 3.091 331 A HA 0.062 4.382 4.320 0.000 0.000 0.264 331 A C -0.785 176.806 177.584 0.012 0.000 1.673 331 A CA -0.413 51.630 52.037 0.011 0.000 1.362 331 A CB -0.257 18.748 19.000 0.007 0.000 1.137 331 A HN 0.401 nan 8.150 nan 0.000 0.617 332 D N 1.354 121.764 120.400 0.017 0.000 2.373 332 D HA 0.569 5.209 4.640 0.000 0.000 0.227 332 D C -0.366 175.944 176.300 0.016 0.000 1.091 332 D CA 0.433 54.444 54.000 0.018 0.000 0.840 332 D CB 1.183 42.000 40.800 0.029 0.000 1.060 332 D HN 0.367 nan 8.370 nan 0.000 0.502 333 L N 1.915 123.144 121.223 0.009 0.000 2.434 333 L HA 0.572 4.912 4.340 0.000 0.000 0.260 333 L C -0.485 176.386 176.870 0.002 0.000 0.983 333 L CA -0.917 53.928 54.840 0.008 0.000 0.820 333 L CB 2.380 44.443 42.059 0.007 0.000 1.361 333 L HN 0.100 nan 8.230 nan 0.000 0.410 334 I N 2.636 123.209 120.570 0.005 0.000 2.509 334 I HA 0.474 4.644 4.170 0.000 0.000 0.293 334 I C -0.699 175.420 176.117 0.003 0.000 1.020 334 I CA -0.519 60.782 61.300 0.001 0.000 1.088 334 I CB 2.341 40.344 38.000 0.006 0.000 1.267 334 I HN 0.356 nan 8.210 nan 0.000 0.430 335 I N 6.953 127.522 120.570 -0.001 0.000 2.362 335 I HA 0.517 4.687 4.170 0.000 0.000 0.289 335 I C -0.236 175.883 176.117 0.004 0.000 0.994 335 I CA -0.487 60.815 61.300 0.003 0.000 1.158 335 I CB 1.365 39.366 38.000 0.001 0.000 1.315 335 I HN 0.582 nan 8.210 nan 0.000 0.451 336 M N 3.724 123.329 119.600 0.008 0.000 2.618 336 M HA 0.754 5.234 4.480 0.000 0.000 0.281 336 M C -1.902 174.405 176.300 0.012 0.000 1.267 336 M CA -0.624 54.683 55.300 0.011 0.000 0.845 336 M CB 2.819 35.427 32.600 0.013 0.000 1.732 336 M HN 0.308 nan 8.290 nan 0.000 0.461 337 D N -0.268 120.139 120.400 0.012 0.000 2.626 337 D HA 0.396 5.036 4.640 0.000 0.000 0.278 337 D C -1.383 174.925 176.300 0.012 0.000 1.211 337 D CA -0.021 53.986 54.000 0.012 0.000 0.903 337 D CB 2.642 43.448 40.800 0.011 0.000 1.408 337 D HN 0.828 nan 8.370 nan 0.000 0.454 338 T N 1.360 115.921 114.554 0.012 0.000 2.933 338 T HA 0.260 4.610 4.350 0.000 0.000 0.306 338 T C -2.285 172.421 174.700 0.011 0.000 1.045 338 T CA -0.697 61.410 62.100 0.011 0.000 1.143 338 T CB 0.438 69.312 68.868 0.010 0.000 1.003 338 T HN 0.150 nan 8.240 nan 0.000 0.540 339 P HA 0.241 nan 4.420 nan 0.000 0.281 339 P C -0.066 177.240 177.300 0.010 0.000 1.249 339 P CA -0.636 62.470 63.100 0.011 0.000 0.810 339 P CB 0.519 32.225 31.700 0.011 0.000 1.008 340 L N 1.485 122.714 121.223 0.010 0.000 2.615 340 L HA 0.035 4.375 4.340 0.000 0.000 0.284 340 L C 1.854 178.729 176.870 0.008 0.000 1.237 340 L CA 1.500 56.345 54.840 0.009 0.000 0.905 340 L CB -1.065 40.999 42.059 0.009 0.000 1.149 340 L HN 0.893 nan 8.230 nan 0.000 0.499 341 G N 2.047 110.852 108.800 0.007 0.000 2.225 341 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 341 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 341 G C 0.465 175.369 174.900 0.006 0.000 0.988 341 G CA 0.306 45.410 45.100 0.006 0.000 0.625 341 G HN 0.680 nan 8.290 nan 0.000 0.527 342 S N 0.041 115.745 115.700 0.007 0.000 2.572 342 S HA 0.365 4.835 4.470 0.000 0.000 0.279 342 S C 2.129 176.733 174.600 0.006 0.000 1.341 342 S CA 0.563 58.767 58.200 0.007 0.000 1.043 342 S CB 1.346 64.550 63.200 0.008 0.000 0.887 342 S HN 1.609 nan 8.310 nan 0.000 0.516 343 V N 2.735 122.653 119.914 0.006 0.000 2.759 343 V HA 0.209 4.329 4.120 0.000 0.000 0.256 343 V C 1.065 177.163 176.094 0.007 0.000 1.080 343 V CA 1.057 63.361 62.300 0.006 0.000 1.101 343 V CB -1.775 30.052 31.823 0.006 0.000 0.698 343 V HN 0.885 nan 8.190 nan 0.000 0.477 344 A N 0.253 123.078 122.820 0.008 0.000 2.371 344 A HA 0.405 4.725 4.320 0.000 0.000 0.257 344 A C 1.045 178.634 177.584 0.008 0.000 1.089 344 A CA -0.056 51.986 52.037 0.008 0.000 0.794 344 A CB 0.391 19.397 19.000 0.009 0.000 1.029 344 A HN 0.514 nan 8.150 nan 0.000 0.488 345 E N -0.090 120.115 120.200 0.008 0.000 2.385 345 E HA 0.010 4.360 4.350 0.000 0.000 0.194 345 E C -0.395 176.210 176.600 0.009 0.000 1.013 345 E CA 0.707 57.111 56.400 0.008 0.000 0.866 345 E CB 0.266 29.971 29.700 0.007 0.000 0.832 345 E HN 0.872 nan 8.360 nan 0.000 0.500 346 D N -1.964 118.441 120.400 0.010 0.000 2.626 346 D HA 0.253 4.893 4.640 0.000 0.000 0.278 346 D C 0.562 176.870 176.300 0.012 0.000 1.211 346 D CA -0.299 53.707 54.000 0.011 0.000 0.903 346 D CB 0.527 41.333 40.800 0.011 0.000 1.408 346 D HN -0.155 nan 8.370 nan 0.000 0.454 347 A N 0.147 122.975 122.820 0.014 0.000 1.883 347 A HA -0.176 4.144 4.320 0.000 0.000 0.217 347 A C 2.015 179.610 177.584 0.018 0.000 1.186 347 A CA 1.967 54.013 52.037 0.016 0.000 0.624 347 A CB -0.754 18.256 19.000 0.017 0.000 0.822 347 A HN 0.544 nan 8.150 nan 0.000 0.444 348 M N -0.612 118.999 119.600 0.019 0.000 2.132 348 M HA -0.080 4.400 4.480 0.000 0.000 0.263 348 M C 2.346 178.657 176.300 0.020 0.000 1.065 348 M CA 1.400 56.713 55.300 0.022 0.000 1.122 348 M CB -1.990 30.623 32.600 0.021 0.000 1.365 348 M HN 0.480 nan 8.290 nan 0.000 0.411 349 G N 0.019 108.829 108.800 0.016 0.000 2.440 349 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 349 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 349 G C 1.677 176.585 174.900 0.014 0.000 1.154 349 G CA 1.329 46.437 45.100 0.014 0.000 0.767 349 G HN 0.541 nan 8.290 nan 0.000 0.552 350 A N 0.813 123.641 122.820 0.013 0.000 1.877 350 A HA 0.030 4.350 4.320 0.000 0.000 0.216 350 A C 2.410 180.002 177.584 0.013 0.000 1.186 350 A CA 1.355 53.399 52.037 0.012 0.000 0.620 350 A CB -0.385 18.622 19.000 0.012 0.000 0.822 350 A HN 0.376 nan 8.150 nan 0.000 0.443 351 I N -0.123 120.457 120.570 0.016 0.000 2.163 351 I HA -0.324 3.846 4.170 0.000 0.000 0.243 351 I C 2.970 179.098 176.117 0.019 0.000 1.085 351 I CA 1.245 62.556 61.300 0.018 0.000 1.347 351 I CB -0.382 37.635 38.000 0.028 0.000 1.044 351 I HN 0.359 nan 8.210 nan 0.000 0.408 352 A N 0.534 123.367 122.820 0.021 0.000 1.978 352 A HA -0.124 4.196 4.320 0.000 0.000 0.220 352 A C 2.386 179.979 177.584 0.015 0.000 1.170 352 A CA 1.832 53.881 52.037 0.020 0.000 0.636 352 A CB -0.694 18.318 19.000 0.019 0.000 0.810 352 A HN 0.467 nan 8.150 nan 0.000 0.448 353 A N -2.219 120.608 122.820 0.012 0.000 2.208 353 A HA 0.408 4.728 4.320 0.000 0.000 0.209 353 A C 1.838 179.427 177.584 0.008 0.000 1.161 353 A CA 1.252 53.295 52.037 0.010 0.000 0.782 353 A CB -0.715 18.290 19.000 0.009 0.000 0.816 353 A HN 1.857 nan 8.150 nan 0.000 0.477 354 G N -0.782 108.022 108.800 0.007 0.000 2.175 354 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 354 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 354 G C -0.434 174.466 174.900 -0.000 0.000 0.982 354 G CA 0.134 45.236 45.100 0.002 0.000 0.641 354 G HN 0.446 nan 8.290 nan 0.000 0.527 355 D N 0.761 121.163 120.400 0.003 0.000 2.249 355 D HA 0.427 5.067 4.640 0.000 0.000 0.246 355 D C 1.219 177.521 176.300 0.003 0.000 1.114 355 D CA -0.296 53.705 54.000 0.003 0.000 0.854 355 D CB 0.969 41.772 40.800 0.006 0.000 1.132 355 D HN 0.338 nan 8.370 nan 0.000 0.461 356 I N 4.798 125.369 120.570 0.001 0.000 2.741 356 I HA -0.033 4.138 4.170 0.000 0.000 0.288 356 I C -1.709 174.413 176.117 0.008 0.000 1.192 356 I CA -1.056 60.246 61.300 0.003 0.000 1.426 356 I CB 0.093 38.094 38.000 0.002 0.000 1.367 356 I HN 0.070 nan 8.210 nan 0.000 0.563 357 P HA 0.077 nan 4.420 nan 0.000 0.272 357 P C -0.089 177.220 177.300 0.016 0.000 1.230 357 P CA -0.295 62.813 63.100 0.014 0.000 0.788 357 P CB 0.553 32.262 31.700 0.016 0.000 0.949 358 G N 2.039 110.849 108.800 0.016 0.000 2.355 358 G HA2 0.446 4.406 3.960 0.000 0.000 0.276 358 G HA3 0.446 4.406 3.960 0.000 0.000 0.276 358 G C -0.204 174.706 174.900 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 2.533 123.115 120.570 0.020 0.000 2.331 359 I HA 0.102 4.272 4.170 0.000 0.000 0.292 359 I C 1.436 177.559 176.117 0.011 0.000 0.998 359 I CA -0.364 60.943 61.300 0.012 0.000 1.267 359 I CB 1.910 39.914 38.000 0.006 0.000 1.386 359 I HN 0.670 nan 8.210 nan 0.000 0.476 360 S N 5.342 121.045 115.700 0.004 0.000 2.438 360 S HA 0.193 4.663 4.470 0.000 0.000 0.220 360 S C 0.501 175.096 174.600 -0.009 0.000 1.045 360 S CA -0.005 58.197 58.200 0.004 0.000 0.940 360 S CB 0.295 63.498 63.200 0.007 0.000 0.863 360 S HN 0.345 nan 8.310 nan 0.000 0.539 361 V N 1.909 121.814 119.914 -0.015 0.000 2.680 361 V HA 0.669 4.789 4.120 0.000 0.000 0.309 361 V C -1.100 174.972 176.094 -0.036 0.000 1.052 361 V CA -0.724 61.560 62.300 -0.026 0.000 0.908 361 V CB 1.955 33.770 31.823 -0.014 0.000 1.001 361 V HN 0.363 nan 8.190 nan 0.000 0.431 362 V N 5.669 125.549 119.914 -0.056 0.000 2.531 362 V HA 0.534 4.654 4.120 0.000 0.000 0.301 362 V C -0.491 175.578 176.094 -0.041 0.000 1.034 362 V CA -0.522 61.745 62.300 -0.054 0.000 0.865 362 V CB 1.797 33.567 31.823 -0.087 0.000 0.995 362 V HN 0.624 nan 8.190 nan 0.000 0.424 363 L N 5.647 126.856 121.223 -0.023 0.000 2.317 363 L HA 0.674 5.014 4.340 0.000 0.000 0.281 363 L C -0.757 176.108 176.870 -0.009 0.000 1.024 363 L CA -0.528 54.303 54.840 -0.014 0.000 0.810 363 L CB 1.939 43.995 42.059 -0.006 0.000 1.240 363 L HN 0.466 nan 8.230 nan 0.000 0.427 364 I N 2.455 123.022 120.570 -0.006 0.000 2.466 364 I HA 0.247 4.417 4.170 0.000 0.000 0.289 364 I C -0.572 175.548 176.117 0.005 0.000 1.026 364 I CA -0.522 60.779 61.300 0.002 0.000 1.078 364 I CB 1.804 39.804 38.000 0.001 0.000 1.249 364 I HN 0.632 nan 8.210 nan 0.000 0.429 365 D N 5.262 125.668 120.400 0.010 0.000 2.701 365 D HA -0.208 4.432 4.640 0.000 0.000 0.235 365 D C 1.189 177.492 176.300 0.005 0.000 1.155 365 D CA 1.652 55.657 54.000 0.009 0.000 0.649 365 D CB -0.926 39.880 40.800 0.009 0.000 1.050 365 D HN 1.166 nan 8.370 nan 0.000 0.425 366 G N -0.975 107.827 108.800 0.004 0.000 2.184 366 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 366 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 366 G C 0.044 174.945 174.900 0.000 0.000 0.975 366 G CA 0.566 45.667 45.100 0.002 0.000 0.642 366 G HN 0.427 nan 8.290 nan 0.000 0.536 367 E N 0.422 120.622 120.200 -0.000 0.000 2.216 367 E HA 0.598 4.948 4.350 0.000 0.000 0.279 367 E C 0.426 177.022 176.600 -0.006 0.000 0.997 367 E CA 0.070 56.469 56.400 -0.001 0.000 0.817 367 E CB 1.532 31.233 29.700 0.001 0.000 1.096 367 E HN 0.705 nan 8.360 nan 0.000 0.393 368 A N 2.674 125.490 122.820 -0.006 0.000 2.438 368 A HA 0.199 4.519 4.320 0.000 0.000 0.280 368 A C 1.127 178.701 177.584 -0.016 0.000 1.160 368 A CA -0.328 51.701 52.037 -0.013 0.000 0.821 368 A CB -0.332 18.663 19.000 -0.009 0.000 1.101 368 A HN 0.459 nan 8.150 nan 0.000 0.515 369 V N 1.533 121.428 119.914 -0.031 0.000 3.565 369 V HA 0.278 4.398 4.120 0.000 0.000 0.260 369 V C 0.334 176.385 176.094 -0.072 0.000 1.231 369 V CA 0.237 62.515 62.300 -0.036 0.000 1.100 369 V CB -0.593 31.209 31.823 -0.035 0.000 0.807 369 V HN 0.417 nan 8.190 nan 0.000 0.454 370 V N 1.239 121.091 119.914 -0.103 0.000 2.686 370 V HA 0.504 4.624 4.120 0.000 0.000 0.306 370 V C 0.777 176.830 176.094 -0.069 0.000 1.065 370 V CA 0.516 62.723 62.300 -0.156 0.000 0.894 370 V CB 1.825 33.446 31.823 -0.337 0.000 1.004 370 V HN 0.440 nan 8.190 nan 0.000 0.424 371 T N -0.309 114.232 114.554 -0.021 0.000 3.003 371 T HA 0.358 4.708 4.350 0.000 0.000 0.261 371 T C 0.217 174.925 174.700 0.014 0.000 1.003 371 T CA -0.103 61.996 62.100 -0.001 0.000 0.917 371 T CB 0.299 69.173 68.868 0.010 0.000 1.084 371 T HN 0.491 nan 8.240 nan 0.000 0.522 372 K N 1.221 121.641 120.400 0.034 0.000 2.575 372 K HA 0.385 4.705 4.320 0.000 0.000 0.255 372 K C -1.146 175.523 176.600 0.116 0.000 0.953 372 K CA -0.314 56.006 56.287 0.054 0.000 0.840 372 K CB 2.211 34.744 32.500 0.055 0.000 1.303 372 K HN 0.044 nan 8.250 nan 0.000 0.438 373 S N 2.539 118.304 115.700 0.108 0.000 2.537 373 S HA 0.035 4.505 4.470 0.000 0.000 0.286 373 S C 1.158 175.899 174.600 0.235 0.000 1.299 373 S CA -0.097 58.242 58.200 0.233 0.000 1.067 373 S CB 0.473 63.747 63.200 0.122 0.000 0.864 373 S HN 0.708 nan 8.310 nan 0.000 0.494 374 R N 3.734 124.411 120.500 0.294 0.000 2.299 374 R HA 0.163 4.503 4.340 0.000 0.000 0.197 374 R C 0.539 176.843 176.300 0.007 0.000 0.971 374 R CA 0.601 56.708 56.100 0.010 0.000 1.030 374 R CB -0.124 30.036 30.300 -0.232 0.000 0.932 374 R HN 0.470 nan 8.270 nan 0.000 0.477 375 N N 0.640 119.380 118.700 0.067 0.000 2.516 375 N HA -0.024 4.716 4.740 0.000 0.000 0.197 375 N C 0.225 175.763 175.510 0.047 0.000 1.064 375 N CA 1.121 54.200 53.050 0.048 0.000 0.866 375 N CB 0.555 39.081 38.487 0.065 0.000 1.255 375 N HN 0.332 nan 8.380 nan 0.000 0.447 376 T N 0.885 115.475 114.554 0.060 0.000 2.868 376 T HA 0.333 4.683 4.350 0.000 0.000 0.292 376 T C -2.454 172.265 174.700 0.032 0.000 1.028 376 T CA -1.338 60.786 62.100 0.040 0.000 1.059 376 T CB 1.047 69.938 68.868 0.039 0.000 0.991 376 T HN -0.074 nan 8.240 nan 0.000 0.531 377 P HA 0.210 nan 4.420 nan 0.000 0.270 377 P C -2.617 174.696 177.300 0.021 0.000 1.227 377 P CA -1.333 61.778 63.100 0.019 0.000 0.788 377 P CB -0.899 30.809 31.700 0.014 0.000 0.926 378 P HA 0.127 nan 4.420 nan 0.000 0.276 378 P C -0.364 176.946 177.300 0.016 0.000 1.235 378 P CA -0.067 63.045 63.100 0.019 0.000 0.772 378 P CB 0.272 31.982 31.700 0.017 0.000 0.871 379 A N 3.862 126.693 122.820 0.017 0.000 2.540 379 A HA -0.037 4.283 4.320 0.000 0.000 0.239 379 A C 1.681 179.272 177.584 0.012 0.000 1.061 379 A CA 0.054 52.100 52.037 0.014 0.000 0.758 379 A CB -0.220 18.789 19.000 0.014 0.000 0.991 379 A HN 0.652 nan 8.150 nan 0.000 0.502 380 K N 1.455 121.861 120.400 0.011 0.000 2.026 380 K HA -0.104 4.216 4.320 0.000 0.000 0.208 380 K C 0.293 176.898 176.600 0.009 0.000 1.048 380 K CA 1.293 57.586 56.287 0.010 0.000 0.929 380 K CB -0.046 32.460 32.500 0.009 0.000 0.713 380 K HN 0.743 nan 8.250 nan 0.000 0.439 381 R N 0.329 120.835 120.500 0.009 0.000 2.337 381 R HA 0.365 4.705 4.340 0.000 0.000 0.319 381 R C -1.246 175.059 176.300 0.009 0.000 0.954 381 R CA -0.522 55.583 56.100 0.009 0.000 0.840 381 R CB 2.000 32.305 30.300 0.008 0.000 1.164 381 R HN 0.123 nan 8.270 nan 0.000 0.472 382 A N 2.322 125.148 122.820 0.009 0.000 2.309 382 A HA 0.664 4.984 4.320 0.000 0.000 0.298 382 A C 0.192 177.780 177.584 0.008 0.000 1.165 382 A CA -0.567 51.475 52.037 0.009 0.000 0.821 382 A CB 0.839 19.846 19.000 0.011 0.000 1.102 382 A HN 0.798 nan 8.150 nan 0.000 0.500 383 A N 2.806 125.630 122.820 0.006 0.000 2.445 383 A HA 0.534 4.854 4.320 0.000 0.000 0.242 383 A C 0.120 177.707 177.584 0.005 0.000 1.075 383 A CA 0.064 52.104 52.037 0.005 0.000 0.777 383 A CB 0.158 19.160 19.000 0.003 0.000 1.013 383 A HN 0.637 nan 8.150 nan 0.000 0.493 384 K N 1.864 122.267 120.400 0.005 0.000 2.397 384 K HA 0.450 4.770 4.320 0.000 0.000 0.253 384 K C -0.991 175.611 176.600 0.004 0.000 0.932 384 K CA -0.273 56.017 56.287 0.005 0.000 0.795 384 K CB 1.745 34.249 32.500 0.006 0.000 1.159 384 K HN 0.629 nan 8.250 nan 0.000 0.424 385 I N 4.929 125.501 120.570 0.004 0.000 2.363 385 I HA 0.125 4.296 4.170 0.000 0.000 0.292 385 I C 0.737 176.857 176.117 0.004 0.000 1.075 385 I CA -0.362 60.940 61.300 0.003 0.000 1.333 385 I CB 0.174 38.176 38.000 0.003 0.000 1.415 385 I HN 0.260 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 0.003 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502