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 3a5r_1_A DATA FIRST_RESID 8 DATA SEQUENCE KLATVMAIGT ANPPNCYYQA DFPDFYFRVT NSDHLINLKQ KFKRLCENSR DATA SEQUENCE IEKRYLHVTE EILKENPNIA AYEATSLNVR HKMQVKGVAE LGKEAALKAI DATA SEQUENCE KEWGQPKSKI THLIVCCLAG VDMPGADYQL TKLLDLDPSV KRFMFYHLGC DATA SEQUENCE YAGGTVLRLA KDIAENNKGA RVLIVCSEMT TTCFRGPSET HLDSMIGQAI DATA SEQUENCE LGDGAAAVIV GADPDLTVER PIFELVSTAQ TIVPESHGAI EGHLLESGLS DATA SEQUENCE FHLYKTVPTL ISNNIKTCLS DAFTPLNISD WNSLFWIAHP GGPAILDQVT DATA SEQUENCE AKVGLEKEKL KVTRQVLKDY GNMSSATVFF IMDEMRKKSL ENGQATTGEG DATA SEQUENCE LEWGVLFGFG PGITVETVVL RSVPVI 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.613 176.600 0.021 0.000 0.988 8 K CA 0.000 56.300 56.287 0.022 0.000 0.838 8 K CB 0.000 32.512 32.500 0.020 0.000 1.064 9 L N 2.102 123.341 121.223 0.026 0.000 2.436 9 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 9 L C 0.752 177.636 176.870 0.023 0.000 1.168 9 L CA -0.627 54.229 54.840 0.026 0.000 0.815 9 L CB 0.892 42.974 42.059 0.039 0.000 1.109 9 L HN 0.690 nan 8.230 nan 0.000 0.462 10 A N 1.919 124.748 122.820 0.015 0.000 2.488 10 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 10 A C 0.018 177.618 177.584 0.025 0.000 1.083 10 A CA 0.069 52.112 52.037 0.009 0.000 0.768 10 A CB -0.186 18.810 19.000 -0.007 0.000 1.017 10 A HN 0.702 nan 8.150 nan 0.000 0.496 11 T N 2.067 116.635 114.554 0.024 0.000 2.861 11 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 11 T C -0.320 174.398 174.700 0.030 0.000 1.003 11 T CA -0.486 61.638 62.100 0.041 0.000 0.977 11 T CB 1.507 70.396 68.868 0.034 0.000 0.996 11 T HN 0.410 nan 8.240 nan 0.000 0.448 12 V N 5.053 125.008 119.914 0.069 0.000 2.427 12 V HA 0.183 4.303 4.120 -0.000 0.000 0.268 12 V C 1.073 177.186 176.094 0.032 0.000 1.046 12 V CA 0.043 62.379 62.300 0.059 0.000 0.970 12 V CB 0.252 32.176 31.823 0.169 0.000 1.001 12 V HN 0.972 nan 8.190 nan 0.000 0.476 13 M N 3.351 122.945 119.600 -0.009 0.000 2.306 13 M HA 0.751 5.231 4.480 -0.000 0.000 0.292 13 M C 0.141 176.466 176.300 0.042 0.000 1.018 13 M CA -0.063 55.254 55.300 0.029 0.000 1.007 13 M CB 0.906 33.566 32.600 0.101 0.000 1.510 13 M HN 0.496 nan 8.290 nan 0.000 0.537 14 A N 1.532 124.342 122.820 -0.015 0.000 2.582 14 A HA 0.811 5.131 4.320 -0.000 0.000 0.297 14 A C -1.621 175.929 177.584 -0.056 0.000 1.059 14 A CA -0.598 51.433 52.037 -0.011 0.000 0.705 14 A CB 1.317 20.327 19.000 0.018 0.000 1.279 14 A HN 0.381 nan 8.150 nan 0.000 0.404 15 I N 1.125 121.667 120.570 -0.048 0.000 2.569 15 I HA 0.666 4.836 4.170 -0.000 0.000 0.290 15 I C 0.343 176.393 176.117 -0.112 0.000 1.088 15 I CA -0.543 60.708 61.300 -0.082 0.000 1.047 15 I CB 2.707 40.695 38.000 -0.021 0.000 1.237 15 I HN 0.879 nan 8.210 nan 0.000 0.421 16 G N 2.701 111.401 108.800 -0.167 0.000 2.662 16 G HA2 0.730 4.690 3.960 -0.000 0.000 0.302 16 G HA3 0.730 4.690 3.960 -0.000 0.000 0.302 16 G C -0.932 173.803 174.900 -0.276 0.000 1.389 16 G CA -0.504 44.488 45.100 -0.179 0.000 0.998 16 G HN 0.572 nan 8.290 nan 0.000 0.502 17 T N -1.604 112.743 114.554 -0.344 0.000 2.916 17 T HA 0.889 5.239 4.350 -0.000 0.000 0.292 17 T C -0.343 174.188 174.700 -0.281 0.000 1.055 17 T CA -0.461 61.324 62.100 -0.525 0.000 1.009 17 T CB 2.219 70.343 68.868 -1.241 0.000 1.118 17 T HN 1.823 nan 8.240 nan 0.000 0.497 18 A N 1.655 124.385 122.820 -0.150 0.000 2.549 18 A HA 0.848 5.168 4.320 -0.000 0.000 0.297 18 A C -1.265 176.370 177.584 0.085 0.000 1.061 18 A CA -1.076 50.944 52.037 -0.028 0.000 0.690 18 A CB 1.352 20.340 19.000 -0.021 0.000 1.287 18 A HN 0.934 nan 8.150 nan 0.000 0.402 19 N N 0.450 119.161 118.700 0.019 0.000 2.329 19 N HA 0.659 5.399 4.740 -0.000 0.000 0.282 19 N C -3.146 172.380 175.510 0.026 0.000 1.198 19 N CA -1.201 51.859 53.050 0.018 0.000 0.790 19 N CB 2.301 40.658 38.487 -0.218 0.000 1.579 19 N HN 0.379 nan 8.380 nan 0.000 0.475 20 P HA 0.107 nan 4.420 nan 0.000 0.269 20 P C -1.749 175.648 177.300 0.162 0.000 1.215 20 P CA -0.887 62.311 63.100 0.164 0.000 0.780 20 P CB 0.459 32.297 31.700 0.230 0.000 0.898 21 P HA -0.110 nan 4.420 nan 0.000 0.226 21 P C -0.398 176.968 177.300 0.109 0.000 1.153 21 P CA 1.108 64.270 63.100 0.103 0.000 0.777 21 P CB 0.178 31.912 31.700 0.056 0.000 0.794 22 N N 0.694 119.443 118.700 0.081 0.000 2.402 22 N HA 0.078 4.818 4.740 -0.000 0.000 0.252 22 N C -0.255 175.146 175.510 -0.180 0.000 1.118 22 N CA -0.009 52.986 53.050 -0.091 0.000 0.945 22 N CB 0.446 38.894 38.487 -0.066 0.000 1.147 22 N HN 0.080 nan 8.380 nan 0.000 0.495 23 C N 4.223 123.318 119.300 -0.342 0.000 2.307 23 C HA 0.425 4.885 4.460 -0.000 0.000 0.340 23 C C -0.661 173.895 174.990 -0.723 0.000 1.275 23 C CA -0.586 58.100 59.018 -0.553 0.000 1.811 23 C CB -1.334 26.133 27.740 -0.456 0.000 2.372 23 C HN 0.604 nan 8.230 nan 0.000 0.531 24 Y N 4.921 124.951 120.300 -0.449 0.000 2.388 24 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 24 Y C -0.211 175.494 175.900 -0.325 0.000 0.963 24 Y CA -0.401 57.535 58.100 -0.272 0.000 1.240 24 Y CB 0.485 38.832 38.460 -0.189 0.000 1.118 24 Y HN 0.645 nan 8.280 nan 0.000 0.484 25 Y N 2.079 122.381 120.300 0.002 0.000 2.402 25 Y HA -0.010 4.540 4.550 -0.000 0.000 0.333 25 Y C 1.648 177.605 175.900 0.095 0.000 1.076 25 Y CA 0.019 58.116 58.100 -0.005 0.000 1.299 25 Y CB 0.987 39.438 38.460 -0.014 0.000 1.197 25 Y HN 0.628 nan 8.280 nan 0.000 0.517 26 Q N 3.358 123.239 119.800 0.134 0.000 2.234 26 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 26 Q C 1.967 178.084 176.000 0.194 0.000 0.980 26 Q CA 1.807 57.688 55.803 0.130 0.000 0.869 26 Q CB -0.062 28.678 28.738 0.003 0.000 0.912 26 Q HN 0.877 nan 8.270 nan 0.000 0.436 27 A N -0.109 122.823 122.820 0.186 0.000 2.066 27 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 27 A C 1.209 178.905 177.584 0.186 0.000 1.157 27 A CA 1.544 53.670 52.037 0.148 0.000 0.670 27 A CB -0.059 19.004 19.000 0.105 0.000 0.804 27 A HN 0.371 nan 8.150 nan 0.000 0.453 28 D N -2.176 118.378 120.400 0.257 0.000 2.398 28 D HA 0.112 4.752 4.640 -0.000 0.000 0.210 28 D C 1.059 177.599 176.300 0.400 0.000 1.094 28 D CA -0.080 54.089 54.000 0.280 0.000 0.839 28 D CB -0.048 40.903 40.800 0.252 0.000 0.963 28 D HN 0.390 nan 8.370 nan 0.000 0.506 29 F N 2.017 122.142 119.950 0.292 0.000 2.186 29 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 29 F C -0.910 175.226 175.800 0.561 0.000 1.090 29 F CA 0.559 58.800 58.000 0.403 0.000 1.307 29 F CB -0.774 38.403 39.000 0.294 0.000 1.019 29 F HN -0.046 nan 8.300 nan 0.000 0.489 30 P HA -0.123 nan 4.420 nan 0.000 0.218 30 P C 1.035 178.572 177.300 0.395 0.000 1.149 30 P CA 1.680 65.132 63.100 0.586 0.000 0.817 30 P CB 0.027 31.969 31.700 0.402 0.000 0.785 31 D N -1.914 118.652 120.400 0.277 0.000 2.149 31 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 31 D C 1.627 178.046 176.300 0.198 0.000 0.972 31 D CA 0.808 54.931 54.000 0.204 0.000 0.835 31 D CB -0.789 40.116 40.800 0.175 0.000 0.966 31 D HN 0.113 nan 8.370 nan 0.000 0.476 32 F N 0.531 120.529 119.950 0.079 0.000 2.084 32 F HA -0.221 4.305 4.527 -0.000 0.000 0.296 32 F C 2.308 178.072 175.800 -0.060 0.000 1.111 32 F CA 1.071 59.086 58.000 0.025 0.000 1.224 32 F CB -0.563 38.474 39.000 0.060 0.000 0.991 32 F HN -0.100 nan 8.300 nan 0.000 0.471 33 Y N -0.008 120.100 120.300 -0.319 0.000 2.114 33 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 33 Y C 2.001 177.653 175.900 -0.413 0.000 1.165 33 Y CA 2.016 59.843 58.100 -0.456 0.000 1.148 33 Y CB -1.052 37.049 38.460 -0.598 0.000 0.972 33 Y HN 0.117 nan 8.280 nan 0.000 0.504 34 F N -0.313 119.414 119.950 -0.372 0.000 2.407 34 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 34 F C 2.630 178.241 175.800 -0.315 0.000 1.097 34 F CA 1.338 59.102 58.000 -0.395 0.000 1.422 34 F CB -0.371 38.497 39.000 -0.219 0.000 1.067 34 F HN -0.034 nan 8.300 nan 0.000 0.539 35 R N 0.472 120.886 120.500 -0.143 0.000 2.066 35 R HA -0.067 4.273 4.340 -0.000 0.000 0.224 35 R C 2.222 178.376 176.300 -0.244 0.000 1.122 35 R CA 1.535 57.544 56.100 -0.150 0.000 0.974 35 R CB -0.313 29.921 30.300 -0.110 0.000 0.871 35 R HN 0.240 nan 8.270 nan 0.000 0.435 36 V N -0.961 118.709 119.914 -0.406 0.000 2.809 36 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 36 V C 1.700 177.627 176.094 -0.278 0.000 1.080 36 V CA 1.828 63.902 62.300 -0.377 0.000 1.102 36 V CB -0.532 30.942 31.823 -0.582 0.000 0.705 36 V HN 0.470 nan 8.190 nan 0.000 0.475 37 T N -2.999 111.329 114.554 -0.378 0.000 3.122 37 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 37 T C 0.750 175.279 174.700 -0.284 0.000 1.067 37 T CA 0.229 62.104 62.100 -0.374 0.000 0.966 37 T CB -0.761 67.704 68.868 -0.671 0.000 1.002 37 T HN 0.547 nan 8.240 nan 0.000 0.542 38 N N 1.054 119.628 118.700 -0.210 0.000 2.725 38 N HA -0.134 4.606 4.740 -0.000 0.000 0.251 38 N C -0.332 175.135 175.510 -0.072 0.000 1.031 38 N CA 0.872 53.866 53.050 -0.093 0.000 0.720 38 N CB -1.501 36.963 38.487 -0.037 0.000 0.930 38 N HN 0.492 nan 8.380 nan 0.000 0.543 39 S N -0.638 114.939 115.700 -0.206 0.000 2.651 39 S HA 0.117 4.587 4.470 -0.000 0.000 0.246 39 S C 0.788 175.309 174.600 -0.132 0.000 1.039 39 S CA -0.614 57.389 58.200 -0.329 0.000 1.013 39 S CB 0.740 63.639 63.200 -0.503 0.000 0.861 39 S HN 0.180 nan 8.310 nan 0.000 0.485 40 D N 2.037 122.424 120.400 -0.022 0.000 2.310 40 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 40 D C 1.513 177.829 176.300 0.028 0.000 0.965 40 D CA 1.002 55.030 54.000 0.046 0.000 0.879 40 D CB -0.019 40.816 40.800 0.058 0.000 0.921 40 D HN 0.767 nan 8.370 nan 0.000 0.510 41 H N -1.075 118.023 119.070 0.046 0.000 2.529 41 H HA 0.147 4.703 4.556 -0.000 0.000 0.277 41 H C 0.786 176.136 175.328 0.036 0.000 0.999 41 H CA 0.124 56.188 56.048 0.027 0.000 1.256 41 H CB -0.404 29.366 29.762 0.013 0.000 1.402 41 H HN -0.010 nan 8.280 nan 0.000 0.566 42 L N 2.184 123.287 121.223 -0.200 0.000 2.389 42 L HA 0.117 4.457 4.340 -0.000 0.000 0.265 42 L C 0.457 177.295 176.870 -0.054 0.000 1.167 42 L CA -0.450 54.350 54.840 -0.067 0.000 1.045 42 L CB 0.397 42.434 42.059 -0.036 0.000 1.351 42 L HN 0.354 nan 8.230 nan 0.000 0.419 43 I N 0.979 121.522 120.570 -0.046 0.000 2.252 43 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 43 I C 2.106 178.176 176.117 -0.078 0.000 1.102 43 I CA 1.249 62.503 61.300 -0.077 0.000 1.385 43 I CB -0.819 37.160 38.000 -0.034 0.000 1.064 43 I HN 0.604 nan 8.210 nan 0.000 0.414 44 N N 0.927 119.609 118.700 -0.031 0.000 2.244 44 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 44 N C 1.645 177.155 175.510 -0.001 0.000 1.016 44 N CA 0.766 53.808 53.050 -0.012 0.000 0.866 44 N CB 0.002 38.493 38.487 0.007 0.000 0.980 44 N HN 0.145 nan 8.380 nan 0.000 0.430 45 L N 0.422 121.653 121.223 0.014 0.000 2.341 45 L HA 0.168 4.508 4.340 -0.000 0.000 0.214 45 L C 1.917 178.796 176.870 0.015 0.000 1.115 45 L CA 1.144 56.041 54.840 0.094 0.000 0.820 45 L CB -0.276 41.900 42.059 0.195 0.000 0.944 45 L HN 0.051 nan 8.230 nan 0.000 0.452 46 K N -1.100 119.108 120.400 -0.322 0.000 2.116 46 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 46 K C 1.937 178.400 176.600 -0.228 0.000 1.052 46 K CA 1.090 56.941 56.287 -0.725 0.000 0.952 46 K CB 0.100 32.084 32.500 -0.861 0.000 0.729 46 K HN 0.420 nan 8.250 nan 0.000 0.446 47 Q N 0.109 119.841 119.800 -0.113 0.000 2.167 47 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 47 Q C 1.683 177.695 176.000 0.019 0.000 0.970 47 Q CA 1.247 57.028 55.803 -0.037 0.000 0.855 47 Q CB 0.159 28.879 28.738 -0.029 0.000 0.911 47 Q HN 0.212 nan 8.270 nan 0.000 0.438 48 K N -0.340 120.096 120.400 0.061 0.000 2.167 48 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 48 K C 1.605 178.313 176.600 0.179 0.000 1.052 48 K CA 0.747 57.099 56.287 0.109 0.000 0.956 48 K CB 0.009 32.587 32.500 0.130 0.000 0.735 48 K HN 0.082 nan 8.250 nan 0.000 0.451 49 F N 2.161 122.156 119.950 0.075 0.000 2.335 49 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 49 F C 1.711 177.572 175.800 0.102 0.000 1.091 49 F CA 1.117 59.206 58.000 0.148 0.000 1.399 49 F CB 0.232 39.441 39.000 0.347 0.000 1.067 49 F HN -0.194 nan 8.300 nan 0.000 0.520 50 K N -0.264 120.179 120.400 0.071 0.000 2.097 50 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 50 K C 2.183 178.752 176.600 -0.052 0.000 1.050 50 K CA 1.188 57.472 56.287 -0.005 0.000 0.938 50 K CB -0.147 32.361 32.500 0.013 0.000 0.718 50 K HN 0.038 nan 8.250 nan 0.000 0.442 51 R N 1.562 122.044 120.500 -0.030 0.000 2.075 51 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 51 R C 1.883 178.144 176.300 -0.065 0.000 1.126 51 R CA 1.312 57.393 56.100 -0.031 0.000 0.963 51 R CB -0.551 29.747 30.300 -0.003 0.000 0.858 51 R HN 0.119 nan 8.270 nan 0.000 0.435 52 L N -0.838 120.323 121.223 -0.104 0.000 2.093 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 52 L C 2.430 179.169 176.870 -0.219 0.000 1.085 52 L CA 1.153 55.904 54.840 -0.147 0.000 0.755 52 L CB -0.324 41.644 42.059 -0.152 0.000 0.904 52 L HN 0.301 nan 8.230 nan 0.000 0.435 53 C N -0.261 118.848 119.300 -0.318 0.000 2.457 53 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 53 C C 2.604 177.520 174.990 -0.123 0.000 1.309 53 C CA 0.458 59.320 59.018 -0.260 0.000 1.735 53 C CB -0.577 26.995 27.740 -0.280 0.000 1.992 53 C HN 0.498 nan 8.230 nan 0.000 0.493 54 E N 0.738 120.885 120.200 -0.089 0.000 2.208 54 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 54 E C 1.174 177.746 176.600 -0.047 0.000 0.988 54 E CA 0.903 57.274 56.400 -0.047 0.000 0.828 54 E CB -0.139 29.544 29.700 -0.030 0.000 0.763 54 E HN 0.647 nan 8.360 nan 0.000 0.478 55 N N -0.444 118.221 118.700 -0.059 0.000 2.280 55 N HA -0.040 4.700 4.740 -0.000 0.000 0.192 55 N C 1.283 176.758 175.510 -0.058 0.000 1.109 55 N CA 0.287 53.307 53.050 -0.050 0.000 0.855 55 N CB 0.559 39.021 38.487 -0.043 0.000 0.974 55 N HN 0.021 nan 8.380 nan 0.000 0.482 56 S N 0.129 115.783 115.700 -0.076 0.000 2.489 56 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 56 S C 0.971 175.530 174.600 -0.068 0.000 0.995 56 S CA 0.143 58.294 58.200 -0.081 0.000 0.934 56 S CB 0.104 63.237 63.200 -0.111 0.000 0.771 56 S HN 0.079 nan 8.310 nan 0.000 0.522 57 R N -0.149 120.317 120.500 -0.056 0.000 3.770 57 R HA -0.054 4.286 4.340 -0.000 0.000 0.305 57 R C -1.046 175.224 176.300 -0.050 0.000 1.184 57 R CA 0.880 56.954 56.100 -0.044 0.000 0.823 57 R CB -2.629 27.648 30.300 -0.038 0.000 1.285 57 R HN 0.675 nan 8.270 nan 0.000 0.499 58 I N -0.652 119.880 120.570 -0.065 0.000 2.404 58 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 58 I C 1.525 177.598 176.117 -0.073 0.000 0.992 58 I CA -0.406 60.844 61.300 -0.083 0.000 1.149 58 I CB 1.792 39.724 38.000 -0.114 0.000 1.315 58 I HN 0.155 nan 8.210 nan 0.000 0.446 59 E N 5.852 126.004 120.200 -0.080 0.000 2.201 59 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 59 E C -0.089 176.438 176.600 -0.121 0.000 0.957 59 E CA 0.554 56.929 56.400 -0.041 0.000 0.858 59 E CB 0.658 30.351 29.700 -0.011 0.000 0.816 59 E HN 0.662 nan 8.360 nan 0.000 0.475 60 K N -0.810 119.425 120.400 -0.275 0.000 2.556 60 K HA 0.554 4.873 4.320 -0.000 0.000 0.274 60 K C -1.119 175.204 176.600 -0.462 0.000 0.966 60 K CA -0.923 55.062 56.287 -0.503 0.000 0.865 60 K CB 2.099 34.046 32.500 -0.922 0.000 1.444 60 K HN -0.180 nan 8.250 nan 0.000 0.433 61 R N 0.839 121.033 120.500 -0.509 0.000 2.740 61 R HA 0.379 4.719 4.340 -0.000 0.000 0.273 61 R C -1.556 174.486 176.300 -0.429 0.000 0.998 61 R CA -0.954 54.936 56.100 -0.349 0.000 0.900 61 R CB 1.789 31.942 30.300 -0.246 0.000 1.223 61 R HN 0.565 nan 8.270 nan 0.000 0.466 62 Y N 2.025 122.333 120.300 0.014 0.000 2.334 62 Y HA 0.477 5.027 4.550 -0.000 0.000 0.336 62 Y C -0.240 175.727 175.900 0.112 0.000 0.960 62 Y CA -0.619 57.525 58.100 0.073 0.000 1.164 62 Y CB 1.236 39.751 38.460 0.091 0.000 1.155 62 Y HN 0.152 nan 8.280 nan 0.000 0.478 63 L N 2.738 124.144 121.223 0.305 0.000 2.370 63 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 63 L C 1.160 178.175 176.870 0.241 0.000 1.002 63 L CA -0.916 54.055 54.840 0.218 0.000 0.818 63 L CB 1.939 44.025 42.059 0.045 0.000 1.325 63 L HN 0.714 nan 8.230 nan 0.000 0.418 64 H N 1.810 120.937 119.070 0.096 0.000 2.436 64 H HA 0.016 4.572 4.556 -0.000 0.000 0.294 64 H C 0.406 175.766 175.328 0.053 0.000 1.048 64 H CA 0.859 56.955 56.048 0.079 0.000 1.353 64 H CB 0.577 30.372 29.762 0.055 0.000 1.414 64 H HN 0.399 nan 8.280 nan 0.000 0.536 65 V N 2.458 122.362 119.914 -0.016 0.000 2.585 65 V HA 0.268 4.388 4.120 -0.000 0.000 0.296 65 V C 0.499 176.582 176.094 -0.019 0.000 1.035 65 V CA 0.251 62.462 62.300 -0.149 0.000 1.084 65 V CB 0.835 32.327 31.823 -0.551 0.000 0.953 65 V HN 0.450 nan 8.190 nan 0.000 0.483 66 T N 0.187 114.767 114.554 0.042 0.000 2.858 66 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 66 T C 0.660 175.517 174.700 0.263 0.000 1.052 66 T CA 0.038 62.269 62.100 0.218 0.000 1.009 66 T CB 1.978 70.907 68.868 0.102 0.000 1.241 66 T HN 0.755 nan 8.240 nan 0.000 0.542 67 E N 0.109 120.525 120.200 0.361 0.000 2.106 67 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 67 E C 1.686 178.350 176.600 0.106 0.000 0.984 67 E CA 1.129 57.662 56.400 0.221 0.000 0.806 67 E CB -0.019 29.828 29.700 0.244 0.000 0.750 67 E HN 0.759 nan 8.360 nan 0.000 0.458 68 E N 0.227 120.487 120.200 0.100 0.000 2.110 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 68 E C 2.106 178.733 176.600 0.047 0.000 0.988 68 E CA 0.988 57.424 56.400 0.060 0.000 0.804 68 E CB -0.006 29.724 29.700 0.050 0.000 0.745 68 E HN 0.381 nan 8.360 nan 0.000 0.458 69 I N 0.702 121.299 120.570 0.045 0.000 2.353 69 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 69 I C 2.074 178.220 176.117 0.049 0.000 1.119 69 I CA 0.870 62.194 61.300 0.041 0.000 1.417 69 I CB -0.017 37.998 38.000 0.026 0.000 1.078 69 I HN 0.091 nan 8.210 nan 0.000 0.421 70 L N 0.138 121.391 121.223 0.049 0.000 2.313 70 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 70 L C 2.294 179.181 176.870 0.028 0.000 1.119 70 L CA 1.007 55.877 54.840 0.049 0.000 0.809 70 L CB -0.366 41.724 42.059 0.052 0.000 0.933 70 L HN 0.123 nan 8.230 nan 0.000 0.449 71 K N -0.054 120.361 120.400 0.024 0.000 2.186 71 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 71 K C 1.817 178.429 176.600 0.020 0.000 1.052 71 K CA 0.808 57.104 56.287 0.016 0.000 0.965 71 K CB 0.160 32.670 32.500 0.018 0.000 0.746 71 K HN 0.285 nan 8.250 nan 0.000 0.457 72 E N 0.380 120.597 120.200 0.028 0.000 2.230 72 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 72 E C -0.067 176.551 176.600 0.031 0.000 0.987 72 E CA 0.452 56.869 56.400 0.029 0.000 0.841 72 E CB 0.308 30.028 29.700 0.034 0.000 0.783 72 E HN 0.175 nan 8.360 nan 0.000 0.481 73 N N 1.148 119.870 118.700 0.036 0.000 2.746 73 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 73 N C -2.239 173.293 175.510 0.035 0.000 1.146 73 N CA -0.935 52.138 53.050 0.039 0.000 0.828 73 N CB 1.557 40.076 38.487 0.053 0.000 1.158 73 N HN 0.041 nan 8.380 nan 0.000 0.519 74 P HA -0.092 nan 4.420 nan 0.000 0.226 74 P C 0.720 178.027 177.300 0.012 0.000 1.153 74 P CA 0.911 64.019 63.100 0.013 0.000 0.777 74 P CB 0.333 32.036 31.700 0.005 0.000 0.794 75 N N 0.459 119.170 118.700 0.018 0.000 2.459 75 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 75 N C 1.610 177.130 175.510 0.018 0.000 1.046 75 N CA 0.709 53.767 53.050 0.013 0.000 0.904 75 N CB -1.269 37.226 38.487 0.013 0.000 0.964 75 N HN 0.273 nan 8.380 nan 0.000 0.444 76 I N 0.097 120.694 120.570 0.045 0.000 2.852 76 I HA 0.104 4.274 4.170 -0.000 0.000 0.264 76 I C 2.144 178.316 176.117 0.090 0.000 1.179 76 I CA 0.450 61.800 61.300 0.083 0.000 1.480 76 I CB -0.112 37.969 38.000 0.135 0.000 1.111 76 I HN 0.115 nan 8.210 nan 0.000 0.441 77 A N 1.160 124.013 122.820 0.054 0.000 2.119 77 A HA 0.282 4.602 4.320 -0.000 0.000 0.217 77 A C 1.436 178.974 177.584 -0.077 0.000 1.153 77 A CA 0.841 52.878 52.037 -0.000 0.000 0.692 77 A CB -0.414 18.572 19.000 -0.023 0.000 0.799 77 A HN 0.326 nan 8.150 nan 0.000 0.458 78 A N -2.062 120.731 122.820 -0.044 0.000 2.252 78 A HA 0.532 4.852 4.320 -0.000 0.000 0.305 78 A C 0.696 178.261 177.584 -0.031 0.000 1.097 78 A CA -0.228 51.788 52.037 -0.035 0.000 0.849 78 A CB 0.049 19.044 19.000 -0.008 0.000 1.142 78 A HN 0.434 nan 8.150 nan 0.000 0.499 79 Y N 0.061 120.301 120.300 -0.099 0.000 2.109 79 Y HA 0.046 4.596 4.550 -0.000 0.000 0.281 79 Y C 0.954 176.806 175.900 -0.080 0.000 1.113 79 Y CA 2.246 60.285 58.100 -0.101 0.000 1.098 79 Y CB 0.068 38.470 38.460 -0.098 0.000 0.996 79 Y HN 0.640 nan 8.280 nan 0.000 0.485 80 E N 0.773 120.970 120.200 -0.005 0.000 2.145 80 E HA 0.587 4.937 4.350 -0.000 0.000 0.262 80 E C -1.629 174.964 176.600 -0.012 0.000 0.883 80 E CA -0.510 55.848 56.400 -0.070 0.000 0.748 80 E CB 0.918 30.650 29.700 0.053 0.000 1.140 80 E HN 0.388 nan 8.360 nan 0.000 0.417 81 A N 2.788 125.582 122.820 -0.042 0.000 2.594 81 A HA 0.424 4.744 4.320 -0.000 0.000 0.295 81 A C -0.528 177.041 177.584 -0.025 0.000 1.071 81 A CA -0.826 51.200 52.037 -0.018 0.000 0.685 81 A CB 1.682 20.676 19.000 -0.010 0.000 1.285 81 A HN 0.444 nan 8.150 nan 0.000 0.405 82 T N 2.488 117.033 114.554 -0.014 0.000 2.933 82 T HA 0.317 4.667 4.350 -0.000 0.000 0.263 82 T C 1.076 175.771 174.700 -0.008 0.000 0.925 82 T CA 0.906 62.997 62.100 -0.014 0.000 1.156 82 T CB -0.579 68.283 68.868 -0.010 0.000 0.916 82 T HN 1.071 nan 8.240 nan 0.000 0.601 83 S N 1.817 117.511 115.700 -0.010 0.000 2.780 83 S HA 0.112 4.582 4.470 -0.000 0.000 0.248 83 S C 1.421 176.031 174.600 0.016 0.000 1.036 83 S CA -0.518 57.685 58.200 0.006 0.000 1.061 83 S CB -0.206 63.000 63.200 0.009 0.000 1.037 83 S HN 0.400 nan 8.310 nan 0.000 0.584 84 L N 3.008 124.233 121.223 0.004 0.000 2.042 84 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 84 L C 1.782 178.678 176.870 0.044 0.000 1.076 84 L CA 2.018 56.867 54.840 0.016 0.000 0.749 84 L CB -0.979 41.070 42.059 -0.015 0.000 0.893 84 L HN 0.215 nan 8.230 nan 0.000 0.432 85 N N -0.273 118.439 118.700 0.020 0.000 2.104 85 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 85 N C 1.890 177.453 175.510 0.090 0.000 1.024 85 N CA 2.018 55.091 53.050 0.038 0.000 0.853 85 N CB -0.755 37.737 38.487 0.008 0.000 1.008 85 N HN 0.526 nan 8.380 nan 0.000 0.424 86 V N -1.312 118.643 119.914 0.068 0.000 2.667 86 V HA 0.000 4.120 4.120 -0.000 0.000 0.252 86 V C 2.053 178.197 176.094 0.084 0.000 1.065 86 V CA 1.139 63.482 62.300 0.072 0.000 1.083 86 V CB -0.468 31.390 31.823 0.058 0.000 0.692 86 V HN 0.097 nan 8.190 nan 0.000 0.468 87 R N -0.590 119.964 120.500 0.089 0.000 2.073 87 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 87 R C 2.553 178.904 176.300 0.084 0.000 1.120 87 R CA 1.416 57.568 56.100 0.088 0.000 0.967 87 R CB -0.721 29.630 30.300 0.085 0.000 0.862 87 R HN 0.693 nan 8.270 nan 0.000 0.436 88 H N 1.622 120.697 119.070 0.009 0.000 2.319 88 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 88 H C 1.946 177.272 175.328 -0.004 0.000 1.092 88 H CA 1.889 57.934 56.048 -0.005 0.000 1.302 88 H CB 0.171 29.925 29.762 -0.014 0.000 1.373 88 H HN 0.068 nan 8.280 nan 0.000 0.497 89 K N 0.116 120.537 120.400 0.035 0.000 2.063 89 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 89 K C 2.477 179.041 176.600 -0.060 0.000 1.048 89 K CA 1.704 57.984 56.287 -0.012 0.000 0.928 89 K CB 0.022 32.559 32.500 0.062 0.000 0.713 89 K HN 0.314 nan 8.250 nan 0.000 0.442 90 M N -0.078 119.503 119.600 -0.032 0.000 2.236 90 M HA -0.127 4.353 4.480 -0.000 0.000 0.266 90 M C 2.322 178.520 176.300 -0.169 0.000 1.070 90 M CA 1.253 56.515 55.300 -0.063 0.000 1.137 90 M CB -0.075 32.537 32.600 0.020 0.000 1.378 90 M HN 0.141 nan 8.290 nan 0.000 0.426 91 Q N 0.587 120.305 119.800 -0.136 0.000 2.050 91 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 91 Q C 1.830 177.743 176.000 -0.144 0.000 0.980 91 Q CA 1.724 57.446 55.803 -0.134 0.000 0.840 91 Q CB -0.275 28.417 28.738 -0.077 0.000 0.898 91 Q HN 0.323 nan 8.270 nan 0.000 0.424 92 V N 0.690 120.475 119.914 -0.215 0.000 2.343 92 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 92 V C 2.303 178.344 176.094 -0.088 0.000 1.051 92 V CA 2.162 64.358 62.300 -0.174 0.000 1.036 92 V CB -0.542 31.101 31.823 -0.300 0.000 0.654 92 V HN 0.381 nan 8.190 nan 0.000 0.451 93 K N -0.045 120.297 120.400 -0.097 0.000 2.116 93 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 93 K C 2.171 178.729 176.600 -0.070 0.000 1.052 93 K CA 1.246 57.498 56.287 -0.058 0.000 0.952 93 K CB -0.427 32.049 32.500 -0.040 0.000 0.729 93 K HN 0.481 nan 8.250 nan 0.000 0.446 94 G N 0.753 109.468 108.800 -0.141 0.000 2.402 94 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 94 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 94 G C 1.481 176.336 174.900 -0.074 0.000 1.162 94 G CA 1.092 46.089 45.100 -0.172 0.000 0.777 94 G HN 0.290 nan 8.290 nan 0.000 0.539 95 V N -0.849 119.035 119.914 -0.051 0.000 2.427 95 V HA 0.101 4.221 4.120 -0.000 0.000 0.248 95 V C 2.881 178.976 176.094 0.002 0.000 1.051 95 V CA 1.921 64.218 62.300 -0.005 0.000 1.048 95 V CB -0.963 30.878 31.823 0.030 0.000 0.666 95 V HN 0.382 nan 8.190 nan 0.000 0.456 96 A N 0.411 123.229 122.820 -0.002 0.000 1.897 96 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 96 A C 2.196 179.776 177.584 -0.007 0.000 1.181 96 A CA 1.763 53.800 52.037 -0.001 0.000 0.620 96 A CB -0.601 18.401 19.000 0.004 0.000 0.821 96 A HN 0.614 nan 8.150 nan 0.000 0.443 97 E N -0.496 119.701 120.200 -0.005 0.000 2.072 97 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 97 E C 1.757 178.361 176.600 0.007 0.000 0.985 97 E CA 1.003 57.405 56.400 0.003 0.000 0.801 97 E CB -0.275 29.433 29.700 0.015 0.000 0.750 97 E HN 0.355 nan 8.360 nan 0.000 0.452 98 L N -0.264 120.965 121.223 0.011 0.000 2.093 98 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 98 L C 2.194 179.066 176.870 0.003 0.000 1.085 98 L CA 2.009 56.861 54.840 0.019 0.000 0.755 98 L CB -0.965 41.116 42.059 0.036 0.000 0.904 98 L HN 0.304 nan 8.230 nan 0.000 0.435 99 G N -1.307 107.491 108.800 -0.003 0.000 2.408 99 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 99 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 99 G C 1.734 176.615 174.900 -0.033 0.000 1.150 99 G CA 0.755 45.843 45.100 -0.019 0.000 0.776 99 G HN 0.344 nan 8.290 nan 0.000 0.542 100 K N 0.453 120.838 120.400 -0.026 0.000 2.057 100 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 100 K C 2.303 178.885 176.600 -0.029 0.000 1.050 100 K CA 1.469 57.738 56.287 -0.029 0.000 0.935 100 K CB -0.220 32.266 32.500 -0.022 0.000 0.715 100 K HN 0.419 nan 8.250 nan 0.000 0.439 101 E N -0.109 120.077 120.200 -0.024 0.000 2.077 101 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 101 E C 1.775 178.347 176.600 -0.047 0.000 0.989 101 E CA 1.092 57.476 56.400 -0.028 0.000 0.800 101 E CB -0.099 29.590 29.700 -0.019 0.000 0.746 101 E HN 0.424 nan 8.360 nan 0.000 0.452 102 A N 1.141 123.926 122.820 -0.059 0.000 1.898 102 A HA -0.063 4.256 4.320 -0.000 0.000 0.216 102 A C 2.370 179.897 177.584 -0.094 0.000 1.181 102 A CA 1.693 53.673 52.037 -0.094 0.000 0.620 102 A CB -0.667 18.272 19.000 -0.102 0.000 0.819 102 A HN 0.400 nan 8.150 nan 0.000 0.442 103 A N -0.184 122.590 122.820 -0.077 0.000 1.902 103 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 103 A C 2.159 179.716 177.584 -0.043 0.000 1.181 103 A CA 1.496 53.490 52.037 -0.072 0.000 0.623 103 A CB -0.624 18.338 19.000 -0.064 0.000 0.818 103 A HN 0.468 nan 8.150 nan 0.000 0.443 104 L N -0.850 120.354 121.223 -0.031 0.000 2.083 104 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 104 L C 2.575 179.440 176.870 -0.009 0.000 1.083 104 L CA 1.669 56.502 54.840 -0.012 0.000 0.752 104 L CB -0.369 41.682 42.059 -0.014 0.000 0.899 104 L HN 0.376 nan 8.230 nan 0.000 0.433 105 K N -0.201 120.181 120.400 -0.031 0.000 2.103 105 K HA -0.080 4.239 4.320 -0.000 0.000 0.204 105 K C 2.248 178.833 176.600 -0.025 0.000 1.052 105 K CA 1.186 57.452 56.287 -0.035 0.000 0.945 105 K CB -0.190 32.271 32.500 -0.065 0.000 0.722 105 K HN 0.259 nan 8.250 nan 0.000 0.443 106 A N 1.474 124.268 122.820 -0.043 0.000 1.898 106 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 106 A C 2.110 179.726 177.584 0.053 0.000 1.181 106 A CA 1.205 53.219 52.037 -0.038 0.000 0.620 106 A CB -0.562 18.372 19.000 -0.109 0.000 0.819 106 A HN 0.156 nan 8.150 nan 0.000 0.442 107 I N -0.405 120.213 120.570 0.081 0.000 2.286 107 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 107 I C 2.533 178.774 176.117 0.207 0.000 1.115 107 I CA 1.813 63.254 61.300 0.234 0.000 1.392 107 I CB -0.204 37.903 38.000 0.179 0.000 1.065 107 I HN 0.387 nan 8.210 nan 0.000 0.418 108 K N 1.138 121.595 120.400 0.095 0.000 2.026 108 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 108 K C 2.140 178.774 176.600 0.057 0.000 1.048 108 K CA 1.811 58.128 56.287 0.051 0.000 0.929 108 K CB -0.126 32.384 32.500 0.017 0.000 0.713 108 K HN 0.280 nan 8.250 nan 0.000 0.439 109 E N -0.380 119.861 120.200 0.069 0.000 2.110 109 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 109 E C 1.767 178.446 176.600 0.131 0.000 0.988 109 E CA 1.201 57.640 56.400 0.066 0.000 0.804 109 E CB -0.250 29.475 29.700 0.043 0.000 0.745 109 E HN 0.475 nan 8.360 nan 0.000 0.458 110 W N 0.775 122.049 121.300 -0.043 0.000 2.321 110 W HA -0.154 4.506 4.660 -0.000 0.000 0.306 110 W C 1.545 178.044 176.519 -0.033 0.000 1.217 110 W CA 2.702 60.025 57.345 -0.038 0.000 1.257 110 W CB -0.574 28.864 29.460 -0.037 0.000 1.145 110 W HN 0.324 nan 8.180 nan 0.000 0.509 111 G N -0.631 108.111 108.800 -0.097 0.000 2.176 111 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 111 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 111 G C 0.404 175.034 174.900 -0.449 0.000 0.979 111 G CA 0.372 45.330 45.100 -0.238 0.000 0.641 111 G HN 0.420 nan 8.290 nan 0.000 0.530 112 Q N 0.654 119.917 119.800 -0.895 0.000 2.257 112 Q HA 0.476 4.816 4.340 -0.000 0.000 0.262 112 Q C -2.389 173.197 176.000 -0.691 0.000 0.997 112 Q CA -1.734 53.474 55.803 -0.991 0.000 0.873 112 Q CB 2.353 30.078 28.738 -1.688 0.000 1.312 112 Q HN 0.286 nan 8.270 nan 0.000 0.450 113 P HA -0.004 nan 4.420 nan 0.000 0.271 113 P C 0.132 177.415 177.300 -0.028 0.000 1.218 113 P CA 0.044 63.047 63.100 -0.161 0.000 0.780 113 P CB 0.717 32.350 31.700 -0.111 0.000 0.901 114 K N 0.607 121.058 120.400 0.085 0.000 2.360 114 K HA -0.108 4.211 4.320 -0.000 0.000 0.201 114 K C 1.467 178.152 176.600 0.143 0.000 1.046 114 K CA 1.684 58.085 56.287 0.189 0.000 0.945 114 K CB -0.710 31.855 32.500 0.108 0.000 0.750 114 K HN 0.398 nan 8.250 nan 0.000 0.464 115 S N 1.220 116.964 115.700 0.073 0.000 2.474 115 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 115 S C 1.518 176.165 174.600 0.078 0.000 0.997 115 S CA 0.581 58.810 58.200 0.048 0.000 0.949 115 S CB -0.076 63.131 63.200 0.011 0.000 0.766 115 S HN 0.371 nan 8.310 nan 0.000 0.517 116 K N 0.481 120.967 120.400 0.144 0.000 2.444 116 K HA 0.312 4.632 4.320 -0.000 0.000 0.193 116 K C -0.135 176.656 176.600 0.318 0.000 1.024 116 K CA -0.017 56.397 56.287 0.211 0.000 1.077 116 K CB -0.039 32.564 32.500 0.173 0.000 0.833 116 K HN 0.464 nan 8.250 nan 0.000 0.517 117 I N 2.119 122.847 120.570 0.264 0.000 2.452 117 I HA -0.070 4.100 4.170 -0.000 0.000 0.287 117 I C 1.533 177.677 176.117 0.045 0.000 1.079 117 I CA 0.105 61.471 61.300 0.110 0.000 1.387 117 I CB 1.288 39.306 38.000 0.030 0.000 1.404 117 I HN 0.159 nan 8.210 nan 0.000 0.522 118 T N 1.788 116.367 114.554 0.042 0.000 3.023 118 T HA 0.168 4.518 4.350 -0.000 0.000 0.249 118 T C 0.673 175.216 174.700 -0.262 0.000 1.050 118 T CA 0.338 62.399 62.100 -0.065 0.000 1.088 118 T CB 0.123 69.002 68.868 0.018 0.000 0.946 118 T HN 0.474 nan 8.240 nan 0.000 0.480 119 H N -0.038 119.010 119.070 -0.036 0.000 2.768 119 H HA 0.685 5.240 4.556 -0.000 0.000 0.371 119 H C -1.737 173.562 175.328 -0.049 0.000 1.151 119 H CA -1.018 55.008 56.048 -0.037 0.000 1.165 119 H CB 2.573 32.347 29.762 0.020 0.000 1.722 119 H HN 0.092 nan 8.280 nan 0.000 0.543 120 L N 3.312 124.576 121.223 0.068 0.000 2.406 120 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 120 L C -1.453 175.460 176.870 0.072 0.000 0.980 120 L CA -0.340 54.512 54.840 0.021 0.000 0.831 120 L CB 1.104 43.141 42.059 -0.037 0.000 1.253 120 L HN 0.504 nan 8.230 nan 0.000 0.406 121 I N 5.843 126.465 120.570 0.087 0.000 2.389 121 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 121 I C -0.820 175.345 176.117 0.080 0.000 0.999 121 I CA -0.807 60.589 61.300 0.161 0.000 1.129 121 I CB 1.853 39.974 38.000 0.202 0.000 1.288 121 I HN 0.265 nan 8.210 nan 0.000 0.444 122 V N 5.502 125.459 119.914 0.071 0.000 2.555 122 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 122 V C -0.676 175.446 176.094 0.048 0.000 1.038 122 V CA -0.590 61.715 62.300 0.009 0.000 0.887 122 V CB 2.037 33.825 31.823 -0.059 0.000 0.991 122 V HN 0.869 nan 8.190 nan 0.000 0.434 123 C N 5.876 125.194 119.300 0.031 0.000 2.364 123 C HA 0.793 5.253 4.460 -0.000 0.000 0.324 123 C C -0.329 174.656 174.990 -0.009 0.000 1.234 123 C CA -0.395 58.648 59.018 0.040 0.000 1.417 123 C CB -0.561 27.198 27.740 0.033 0.000 2.101 123 C HN 0.986 nan 8.230 nan 0.000 0.466 124 C N 6.013 125.301 119.300 -0.020 0.000 2.431 124 C HA 0.342 4.801 4.460 -0.000 0.000 0.321 124 C C 1.236 176.251 174.990 0.040 0.000 1.202 124 C CA -0.650 58.391 59.018 0.039 0.000 1.398 124 C CB 1.058 28.876 27.740 0.131 0.000 2.047 124 C HN 1.056 nan 8.230 nan 0.000 0.465 125 L N 3.137 124.348 121.223 -0.021 0.000 2.042 125 L HA 0.129 4.469 4.340 -0.000 0.000 0.210 125 L C 0.923 177.563 176.870 -0.382 0.000 1.076 125 L CA 2.451 57.230 54.840 -0.102 0.000 0.749 125 L CB -0.170 41.887 42.059 -0.003 0.000 0.893 125 L HN 0.916 nan 8.230 nan 0.000 0.432 126 A N -3.139 119.546 122.820 -0.225 0.000 2.610 126 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 126 A C 0.229 177.804 177.584 -0.015 0.000 1.086 126 A CA -0.069 51.799 52.037 -0.281 0.000 0.677 126 A CB 0.847 19.753 19.000 -0.157 0.000 1.278 126 A HN 0.723 nan 8.150 nan 0.000 0.414 127 G N -0.689 108.087 108.800 -0.041 0.000 2.188 127 G HA2 0.194 4.154 3.960 -0.000 0.000 0.112 127 G HA3 0.194 4.154 3.960 -0.000 0.000 0.112 127 G C -0.080 174.624 174.900 -0.327 0.000 1.048 127 G CA -0.169 44.883 45.100 -0.081 0.000 0.720 127 G HN 1.553 nan 8.290 nan 0.000 0.487 128 V N 0.790 120.390 119.914 -0.522 0.000 2.625 128 V HA 0.345 4.465 4.120 -0.000 0.000 0.305 128 V C 0.395 176.338 176.094 -0.252 0.000 1.055 128 V CA 1.190 62.992 62.300 -0.829 0.000 1.209 128 V CB 1.193 32.793 31.823 -0.373 0.000 0.877 128 V HN 0.497 nan 8.190 nan 0.000 0.489 129 D N 4.463 124.730 120.400 -0.223 0.000 2.717 129 D HA 0.556 5.196 4.640 -0.000 0.000 0.223 129 D C -0.856 175.501 176.300 0.095 0.000 1.240 129 D CA -0.541 53.489 54.000 0.050 0.000 0.801 129 D CB 1.647 42.498 40.800 0.084 0.000 1.556 129 D HN 0.401 nan 8.370 nan 0.000 0.462 130 M N 3.097 122.730 119.600 0.055 0.000 2.053 130 M HA 0.382 4.862 4.480 -0.000 0.000 0.297 130 M C -2.215 174.060 176.300 -0.042 0.000 0.921 130 M CA -1.540 53.775 55.300 0.023 0.000 0.918 130 M CB 1.734 34.338 32.600 0.008 0.000 1.499 130 M HN 0.166 nan 8.290 nan 0.000 0.422 131 P HA 0.324 nan 4.420 nan 0.000 0.274 131 P C 0.103 177.450 177.300 0.079 0.000 1.231 131 P CA -0.171 62.864 63.100 -0.108 0.000 0.790 131 P CB 0.842 32.252 31.700 -0.484 0.000 0.951 132 G N 0.281 109.184 108.800 0.172 0.000 2.516 132 G HA2 0.332 4.292 3.960 -0.000 0.000 0.276 132 G HA3 0.332 4.292 3.960 -0.000 0.000 0.276 132 G C 1.056 176.098 174.900 0.238 0.000 1.390 132 G CA -0.035 45.238 45.100 0.288 0.000 1.050 132 G HN 0.543 nan 8.290 nan 0.000 0.519 133 A N -0.429 122.513 122.820 0.203 0.000 2.019 133 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 133 A C 2.008 179.616 177.584 0.040 0.000 1.164 133 A CA 2.162 54.262 52.037 0.105 0.000 0.644 133 A CB -0.495 18.545 19.000 0.068 0.000 0.805 133 A HN 0.708 nan 8.150 nan 0.000 0.449 134 D N -1.273 119.135 120.400 0.014 0.000 2.117 134 D HA -0.243 4.397 4.640 -0.000 0.000 0.198 134 D C 1.815 178.131 176.300 0.025 0.000 0.982 134 D CA 1.598 55.594 54.000 -0.007 0.000 0.828 134 D CB -0.786 39.990 40.800 -0.040 0.000 0.967 134 D HN 0.572 nan 8.370 nan 0.000 0.464 135 Y N 1.396 121.678 120.300 -0.031 0.000 2.163 135 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 135 Y C 2.522 178.413 175.900 -0.014 0.000 1.136 135 Y CA 1.708 59.794 58.100 -0.024 0.000 1.147 135 Y CB -0.207 38.248 38.460 -0.009 0.000 0.987 135 Y HN -0.189 nan 8.280 nan 0.000 0.509 136 Q N 0.522 120.334 119.800 0.021 0.000 2.096 136 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 136 Q C 2.421 178.347 176.000 -0.124 0.000 0.982 136 Q CA 1.937 57.704 55.803 -0.060 0.000 0.850 136 Q CB -0.609 28.166 28.738 0.063 0.000 0.901 136 Q HN 0.577 nan 8.270 nan 0.000 0.422 137 L N 0.054 121.228 121.223 -0.082 0.000 2.141 137 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 137 L C 2.355 179.157 176.870 -0.113 0.000 1.094 137 L CA 1.083 55.875 54.840 -0.081 0.000 0.763 137 L CB -0.483 41.543 42.059 -0.056 0.000 0.908 137 L HN 0.179 nan 8.230 nan 0.000 0.437 138 T N -0.757 113.704 114.554 -0.155 0.000 2.777 138 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 138 T C 1.966 176.547 174.700 -0.198 0.000 1.040 138 T CA 0.974 62.975 62.100 -0.165 0.000 1.141 138 T CB 0.018 68.780 68.868 -0.177 0.000 0.868 138 T HN 0.130 nan 8.240 nan 0.000 0.444 139 K N 1.041 121.262 120.400 -0.298 0.000 2.062 139 K HA 0.184 4.504 4.320 -0.000 0.000 0.205 139 K C 2.288 178.799 176.600 -0.148 0.000 1.051 139 K CA 0.733 56.863 56.287 -0.262 0.000 0.941 139 K CB -0.692 31.578 32.500 -0.384 0.000 0.719 139 K HN 0.341 nan 8.250 nan 0.000 0.440 140 L N 0.575 121.723 121.223 -0.125 0.000 2.093 140 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 140 L C 2.096 178.931 176.870 -0.059 0.000 1.085 140 L CA 0.929 55.724 54.840 -0.075 0.000 0.755 140 L CB -0.256 41.769 42.059 -0.058 0.000 0.904 140 L HN 0.053 nan 8.230 nan 0.000 0.435 141 L N -1.068 120.116 121.223 -0.064 0.000 2.592 141 L HA 0.035 4.375 4.340 -0.000 0.000 0.227 141 L C 0.333 177.178 176.870 -0.041 0.000 1.127 141 L CA -0.087 54.726 54.840 -0.044 0.000 0.884 141 L CB -0.218 41.816 42.059 -0.040 0.000 1.065 141 L HN 0.207 nan 8.230 nan 0.000 0.457 142 D N 0.870 121.235 120.400 -0.059 0.000 2.699 142 D HA -0.194 4.446 4.640 -0.000 0.000 0.239 142 D C -0.024 176.250 176.300 -0.042 0.000 1.136 142 D CA 0.498 54.466 54.000 -0.053 0.000 0.668 142 D CB -0.889 39.889 40.800 -0.038 0.000 1.060 142 D HN 0.151 nan 8.370 nan 0.000 0.429 143 L N -0.245 120.947 121.223 -0.052 0.000 2.475 143 L HA 0.237 4.577 4.340 -0.000 0.000 0.253 143 L C 1.290 178.134 176.870 -0.044 0.000 1.198 143 L CA -0.555 54.263 54.840 -0.038 0.000 0.814 143 L CB 0.233 42.264 42.059 -0.047 0.000 1.134 143 L HN 0.139 nan 8.230 nan 0.000 0.478 144 D N 2.019 122.398 120.400 -0.034 0.000 2.487 144 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 144 D C -1.521 174.748 176.300 -0.052 0.000 1.154 144 D CA -1.127 52.851 54.000 -0.038 0.000 0.876 144 D CB 1.356 42.135 40.800 -0.035 0.000 1.161 144 D HN 0.255 nan 8.370 nan 0.000 0.478 145 P HA -0.073 nan 4.420 nan 0.000 0.225 145 P C 0.622 177.894 177.300 -0.047 0.000 1.148 145 P CA 0.510 63.585 63.100 -0.043 0.000 0.779 145 P CB 0.362 32.046 31.700 -0.026 0.000 0.780 146 S N -0.422 115.244 115.700 -0.057 0.000 2.634 146 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 146 S C 0.731 175.262 174.600 -0.115 0.000 0.952 146 S CA -0.395 57.760 58.200 -0.075 0.000 0.930 146 S CB -0.518 62.643 63.200 -0.064 0.000 0.780 146 S HN -0.013 nan 8.310 nan 0.000 0.498 147 V N 2.993 122.839 119.914 -0.114 0.000 2.599 147 V HA 0.098 4.218 4.120 -0.000 0.000 0.300 147 V C -0.009 175.965 176.094 -0.201 0.000 1.034 147 V CA 0.068 62.277 62.300 -0.152 0.000 1.115 147 V CB 0.427 32.186 31.823 -0.106 0.000 0.934 147 V HN 0.269 nan 8.190 nan 0.000 0.485 148 K N 7.423 127.636 120.400 -0.311 0.000 2.292 148 K HA 0.381 4.701 4.320 -0.000 0.000 0.290 148 K C -0.233 176.173 176.600 -0.324 0.000 1.083 148 K CA -0.056 56.022 56.287 -0.348 0.000 0.918 148 K CB 0.618 32.848 32.500 -0.450 0.000 1.089 148 K HN 0.634 nan 8.250 nan 0.000 0.473 149 R N 2.306 122.582 120.500 -0.374 0.000 2.486 149 R HA 0.451 4.790 4.340 -0.000 0.000 0.286 149 R C -0.656 175.285 176.300 -0.598 0.000 0.999 149 R CA -0.528 55.368 56.100 -0.340 0.000 0.993 149 R CB 0.978 31.169 30.300 -0.182 0.000 1.084 149 R HN 0.383 nan 8.270 nan 0.000 0.487 150 F N 1.853 121.741 119.950 -0.102 0.000 2.536 150 F HA 0.358 4.884 4.527 -0.000 0.000 0.322 150 F C -0.342 175.254 175.800 -0.340 0.000 1.144 150 F CA -1.002 56.850 58.000 -0.247 0.000 0.924 150 F CB 2.094 40.979 39.000 -0.192 0.000 1.181 150 F HN 0.224 nan 8.300 nan 0.000 0.438 151 M N 5.367 124.793 119.600 -0.290 0.000 2.181 151 M HA 0.533 5.013 4.480 -0.000 0.000 0.323 151 M C -2.004 173.985 176.300 -0.518 0.000 1.004 151 M CA -0.434 54.657 55.300 -0.349 0.000 0.941 151 M CB 0.609 33.050 32.600 -0.265 0.000 1.579 151 M HN 0.386 nan 8.290 nan 0.000 0.427 152 F N 5.466 125.294 119.950 -0.203 0.000 2.403 152 F HA 0.480 5.007 4.527 -0.000 0.000 0.355 152 F C -1.168 174.514 175.800 -0.198 0.000 1.119 152 F CA -0.497 57.425 58.000 -0.131 0.000 1.007 152 F CB 0.892 39.851 39.000 -0.069 0.000 1.194 152 F HN 0.425 nan 8.300 nan 0.000 0.443 153 Y N 2.022 122.464 120.300 0.236 0.000 2.387 153 Y HA 0.342 4.891 4.550 -0.000 0.000 0.336 153 Y C 0.629 176.667 175.900 0.229 0.000 1.067 153 Y CA -1.189 57.017 58.100 0.177 0.000 1.114 153 Y CB 0.671 39.260 38.460 0.215 0.000 1.208 153 Y HN 0.500 nan 8.280 nan 0.000 0.458 154 H N 2.662 121.889 119.070 0.263 0.000 2.770 154 H HA -0.195 4.361 4.556 -0.000 0.000 0.309 154 H C 0.454 175.836 175.328 0.090 0.000 1.206 154 H CA 0.889 57.023 56.048 0.144 0.000 1.147 154 H CB -1.090 28.742 29.762 0.117 0.000 1.422 154 H HN 0.701 nan 8.280 nan 0.000 0.420 155 L N -0.834 120.418 121.223 0.049 0.000 2.189 155 L HA 0.218 4.557 4.340 -0.000 0.000 0.199 155 L C 1.772 178.451 176.870 -0.319 0.000 1.074 155 L CA 1.095 55.852 54.840 -0.139 0.000 0.783 155 L CB 0.126 41.969 42.059 -0.360 0.000 0.955 155 L HN 0.624 nan 8.230 nan 0.000 0.460 156 G N -1.299 107.326 108.800 -0.291 0.000 2.428 156 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.202 156 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.202 156 G C 0.273 174.934 174.900 -0.399 0.000 1.247 156 G CA -0.380 44.586 45.100 -0.224 0.000 1.020 156 G HN 0.033 nan 8.290 nan 0.000 0.529 157 C N 0.411 119.525 119.300 -0.310 0.000 2.409 157 C HA 0.062 4.522 4.460 -0.000 0.000 0.288 157 C C 2.277 176.946 174.990 -0.535 0.000 1.395 157 C CA 1.807 60.538 59.018 -0.478 0.000 1.792 157 C CB -2.183 25.299 27.740 -0.431 0.000 1.847 157 C HN 0.636 nan 8.230 nan 0.000 0.534 158 Y N 0.160 120.307 120.300 -0.255 0.000 2.523 158 Y HA 0.470 5.020 4.550 -0.000 0.000 0.279 158 Y C 2.145 177.916 175.900 -0.215 0.000 1.139 158 Y CA 0.395 58.364 58.100 -0.219 0.000 1.296 158 Y CB -1.110 37.286 38.460 -0.106 0.000 1.045 158 Y HN 0.037 nan 8.280 nan 0.000 0.538 159 A N 1.624 124.124 122.820 -0.533 0.000 2.139 159 A HA -0.078 4.242 4.320 -0.000 0.000 0.221 159 A C 2.393 179.873 177.584 -0.173 0.000 1.159 159 A CA 1.530 53.335 52.037 -0.386 0.000 0.662 159 A CB -1.509 17.218 19.000 -0.456 0.000 0.796 159 A HN 0.643 nan 8.150 nan 0.000 0.463 160 G N -0.557 108.145 108.800 -0.163 0.000 2.422 160 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 160 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 160 G C 1.426 176.262 174.900 -0.108 0.000 1.146 160 G CA 1.143 46.164 45.100 -0.132 0.000 0.769 160 G HN 0.657 nan 8.290 nan 0.000 0.547 161 G N 0.091 108.807 108.800 -0.140 0.000 2.408 161 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 161 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 161 G C 1.819 176.675 174.900 -0.074 0.000 1.156 161 G CA 1.554 46.586 45.100 -0.113 0.000 0.793 161 G HN 0.359 nan 8.290 nan 0.000 0.535 162 T N 1.470 115.980 114.554 -0.073 0.000 2.708 162 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 162 T C 2.700 177.292 174.700 -0.180 0.000 1.037 162 T CA 1.899 63.913 62.100 -0.143 0.000 1.146 162 T CB -0.513 68.211 68.868 -0.240 0.000 0.865 162 T HN 0.316 nan 8.240 nan 0.000 0.435 163 V N 0.234 120.070 119.914 -0.131 0.000 2.515 163 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 163 V C 2.275 178.369 176.094 -0.000 0.000 1.058 163 V CA 1.326 63.594 62.300 -0.052 0.000 1.064 163 V CB -1.142 30.689 31.823 0.013 0.000 0.675 163 V HN 0.413 nan 8.190 nan 0.000 0.461 164 L N -0.117 121.130 121.223 0.039 0.000 2.109 164 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 164 L C 2.959 179.813 176.870 -0.027 0.000 1.086 164 L CA 1.888 56.747 54.840 0.032 0.000 0.760 164 L CB -0.527 41.568 42.059 0.059 0.000 0.910 164 L HN 0.313 nan 8.230 nan 0.000 0.437 165 R N 0.338 120.804 120.500 -0.057 0.000 2.081 165 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 165 R C 2.272 178.526 176.300 -0.078 0.000 1.131 165 R CA 1.396 57.451 56.100 -0.075 0.000 0.960 165 R CB -0.177 30.070 30.300 -0.089 0.000 0.856 165 R HN 0.185 nan 8.270 nan 0.000 0.436 166 L N 0.470 121.643 121.223 -0.085 0.000 2.023 166 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 166 L C 2.250 179.070 176.870 -0.082 0.000 1.073 166 L CA 2.159 56.937 54.840 -0.102 0.000 0.745 166 L CB -0.891 41.111 42.059 -0.095 0.000 0.900 166 L HN 0.226 nan 8.230 nan 0.000 0.435 167 A N -0.447 122.341 122.820 -0.052 0.000 1.978 167 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 167 A C 2.449 179.994 177.584 -0.066 0.000 1.170 167 A CA 2.033 54.036 52.037 -0.057 0.000 0.636 167 A CB -0.678 18.294 19.000 -0.046 0.000 0.810 167 A HN 0.550 nan 8.150 nan 0.000 0.448 168 K N -0.507 119.861 120.400 -0.053 0.000 2.026 168 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 168 K C 1.278 177.848 176.600 -0.051 0.000 1.048 168 K CA 1.801 58.062 56.287 -0.044 0.000 0.929 168 K CB -0.225 32.251 32.500 -0.040 0.000 0.713 168 K HN 0.359 nan 8.250 nan 0.000 0.439 169 D N 0.601 120.965 120.400 -0.059 0.000 2.178 169 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 169 D C 1.951 178.214 176.300 -0.062 0.000 0.974 169 D CA 0.890 54.858 54.000 -0.054 0.000 0.841 169 D CB -0.023 40.744 40.800 -0.055 0.000 0.953 169 D HN 0.300 nan 8.370 nan 0.000 0.478 170 I N 1.087 121.599 120.570 -0.098 0.000 2.163 170 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 170 I C 2.480 178.495 176.117 -0.170 0.000 1.081 170 I CA 1.038 62.234 61.300 -0.174 0.000 1.353 170 I CB -0.221 37.595 38.000 -0.307 0.000 1.054 170 I HN -0.081 nan 8.210 nan 0.000 0.407 171 A N 0.349 123.089 122.820 -0.132 0.000 1.933 171 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 171 A C 2.148 179.713 177.584 -0.033 0.000 1.175 171 A CA 1.762 53.754 52.037 -0.076 0.000 0.628 171 A CB -0.570 18.397 19.000 -0.056 0.000 0.814 171 A HN 0.479 nan 8.150 nan 0.000 0.444 172 E N -1.157 119.025 120.200 -0.030 0.000 2.299 172 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 172 E C 1.344 177.942 176.600 -0.003 0.000 0.998 172 E CA 0.742 57.136 56.400 -0.011 0.000 0.851 172 E CB -0.047 29.646 29.700 -0.010 0.000 0.795 172 E HN 0.616 nan 8.360 nan 0.000 0.492 173 N N 0.329 119.024 118.700 -0.008 0.000 2.299 173 N HA 0.010 4.750 4.740 -0.000 0.000 0.187 173 N C -0.711 174.813 175.510 0.023 0.000 1.099 173 N CA 0.156 53.210 53.050 0.007 0.000 0.867 173 N CB 0.573 39.065 38.487 0.007 0.000 0.974 173 N HN -0.055 nan 8.380 nan 0.000 0.477 174 N N 0.972 119.686 118.700 0.024 0.000 2.531 174 N HA 0.050 4.790 4.740 -0.000 0.000 0.268 174 N C -1.275 174.268 175.510 0.056 0.000 1.023 174 N CA -0.374 52.712 53.050 0.059 0.000 0.896 174 N CB 1.782 40.337 38.487 0.114 0.000 1.233 174 N HN 0.116 nan 8.380 nan 0.000 0.512 175 K N 0.747 121.177 120.400 0.051 0.000 2.453 175 K HA 0.065 4.384 4.320 -0.000 0.000 0.280 175 K C 1.037 177.673 176.600 0.060 0.000 1.045 175 K CA 1.015 57.330 56.287 0.047 0.000 1.059 175 K CB 0.039 32.561 32.500 0.037 0.000 0.901 175 K HN 0.789 nan 8.250 nan 0.000 0.475 176 G N 2.190 111.028 108.800 0.063 0.000 2.179 176 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 176 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 176 G C 0.148 175.113 174.900 0.108 0.000 0.977 176 G CA 0.106 45.254 45.100 0.080 0.000 0.641 176 G HN 0.926 nan 8.290 nan 0.000 0.533 177 A N 0.390 123.275 122.820 0.108 0.000 2.520 177 A HA 0.609 4.928 4.320 -0.000 0.000 0.245 177 A C 0.659 178.309 177.584 0.110 0.000 1.072 177 A CA 0.424 52.552 52.037 0.151 0.000 0.761 177 A CB 0.252 19.329 19.000 0.129 0.000 1.004 177 A HN 0.353 nan 8.150 nan 0.000 0.499 178 R N 2.329 122.907 120.500 0.130 0.000 2.435 178 R HA 0.401 4.741 4.340 -0.000 0.000 0.308 178 R C -1.391 174.874 176.300 -0.058 0.000 0.975 178 R CA -0.516 55.588 56.100 0.007 0.000 0.867 178 R CB 1.331 31.692 30.300 0.102 0.000 1.171 178 R HN 0.461 nan 8.270 nan 0.000 0.470 179 V N 4.563 124.402 119.914 -0.124 0.000 2.407 179 V HA 0.317 4.437 4.120 -0.000 0.000 0.278 179 V C 0.063 176.032 176.094 -0.209 0.000 1.037 179 V CA -0.926 61.316 62.300 -0.097 0.000 0.900 179 V CB 1.487 33.262 31.823 -0.079 0.000 0.983 179 V HN 0.451 nan 8.190 nan 0.000 0.459 180 L N 7.245 128.367 121.223 -0.169 0.000 2.272 180 L HA 0.614 4.954 4.340 -0.000 0.000 0.289 180 L C -0.442 176.344 176.870 -0.141 0.000 1.032 180 L CA 0.287 55.003 54.840 -0.207 0.000 0.810 180 L CB 0.769 42.720 42.059 -0.181 0.000 1.205 180 L HN 0.527 nan 8.230 nan 0.000 0.422 181 I N 5.631 126.087 120.570 -0.191 0.000 2.377 181 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 181 I C -0.852 175.137 176.117 -0.213 0.000 0.987 181 I CA -0.853 60.340 61.300 -0.178 0.000 1.185 181 I CB 1.898 39.742 38.000 -0.259 0.000 1.341 181 I HN 0.263 nan 8.210 nan 0.000 0.455 182 V N 5.502 125.333 119.914 -0.139 0.000 2.447 182 V HA 0.253 4.373 4.120 -0.000 0.000 0.292 182 V C -0.668 175.382 176.094 -0.074 0.000 1.021 182 V CA -0.515 61.711 62.300 -0.122 0.000 0.850 182 V CB 1.602 33.376 31.823 -0.082 0.000 1.005 182 V HN 0.802 nan 8.190 nan 0.000 0.426 183 C N 3.661 122.922 119.300 -0.065 0.000 2.239 183 C HA 0.597 5.057 4.460 -0.000 0.000 0.323 183 C C 0.801 175.818 174.990 0.044 0.000 1.205 183 C CA -0.314 58.716 59.018 0.021 0.000 1.584 183 C CB 0.360 28.172 27.740 0.121 0.000 2.201 183 C HN 0.831 nan 8.230 nan 0.000 0.475 184 S N 3.449 119.168 115.700 0.031 0.000 2.594 184 S HA 0.369 4.839 4.470 -0.000 0.000 0.322 184 S C -0.564 174.063 174.600 0.044 0.000 1.085 184 S CA -0.324 57.901 58.200 0.041 0.000 1.116 184 S CB 0.035 63.248 63.200 0.022 0.000 0.979 184 S HN 0.730 nan 8.310 nan 0.000 0.465 185 E N 4.032 124.266 120.200 0.056 0.000 2.133 185 E HA 0.339 4.688 4.350 -0.000 0.000 0.274 185 E C -0.730 175.902 176.600 0.053 0.000 0.930 185 E CA -0.306 56.122 56.400 0.047 0.000 0.770 185 E CB 1.837 31.561 29.700 0.041 0.000 1.104 185 E HN 0.636 nan 8.360 nan 0.000 0.403 186 M N 1.787 121.416 119.600 0.048 0.000 2.327 186 M HA 0.193 4.673 4.480 -0.000 0.000 0.298 186 M C 0.082 176.428 176.300 0.076 0.000 1.065 186 M CA -0.351 54.981 55.300 0.053 0.000 0.916 186 M CB 1.840 34.444 32.600 0.006 0.000 1.630 186 M HN 0.415 nan 8.290 nan 0.000 0.442 187 T N -1.586 113.033 114.554 0.109 0.000 3.186 187 T HA 0.143 4.493 4.350 -0.000 0.000 0.257 187 T C 0.836 175.649 174.700 0.189 0.000 1.029 187 T CA 0.021 62.214 62.100 0.154 0.000 0.916 187 T CB -0.486 68.485 68.868 0.171 0.000 1.041 187 T HN 0.742 nan 8.240 nan 0.000 0.562 188 T N 1.486 116.127 114.554 0.146 0.000 2.962 188 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 188 T C 2.052 176.850 174.700 0.164 0.000 1.088 188 T CA 1.655 63.852 62.100 0.162 0.000 1.127 188 T CB -0.509 68.436 68.868 0.127 0.000 0.883 188 T HN 0.570 nan 8.240 nan 0.000 0.493 189 T N 0.978 115.605 114.554 0.121 0.000 2.904 189 T HA -0.100 4.249 4.350 -0.000 0.000 0.267 189 T C 1.979 176.731 174.700 0.087 0.000 1.059 189 T CA 1.398 63.554 62.100 0.092 0.000 1.137 189 T CB -0.537 68.371 68.868 0.067 0.000 0.879 189 T HN 0.709 nan 8.240 nan 0.000 0.467 190 C N -0.336 119.044 119.300 0.134 0.000 3.038 190 C HA 0.523 4.983 4.460 -0.000 0.000 0.279 190 C C 0.632 175.713 174.990 0.151 0.000 1.276 190 C CA -1.531 57.555 59.018 0.113 0.000 1.697 190 C CB -2.191 25.653 27.740 0.173 0.000 2.032 190 C HN 0.428 nan 8.230 nan 0.000 0.636 191 F N 4.438 124.433 119.950 0.074 0.000 2.471 191 F HA 0.490 5.017 4.527 -0.000 0.000 0.365 191 F C 0.816 176.658 175.800 0.070 0.000 1.095 191 F CA 0.196 58.259 58.000 0.106 0.000 1.174 191 F CB 0.302 39.383 39.000 0.134 0.000 1.105 191 F HN 0.428 nan 8.300 nan 0.000 0.535 192 R N 3.877 124.185 120.500 -0.320 0.000 2.781 192 R HA 0.717 5.057 4.340 -0.000 0.000 0.269 192 R C -0.567 175.571 176.300 -0.270 0.000 1.025 192 R CA -1.144 54.820 56.100 -0.227 0.000 0.914 192 R CB 0.644 30.799 30.300 -0.242 0.000 1.236 192 R HN 0.685 nan 8.270 nan 0.000 0.465 193 G N 0.934 109.610 108.800 -0.207 0.000 2.572 193 G HA2 0.434 4.394 3.960 -0.000 0.000 0.261 193 G HA3 0.434 4.394 3.960 -0.000 0.000 0.261 193 G C -2.214 172.603 174.900 -0.137 0.000 1.197 193 G CA -1.204 43.701 45.100 -0.325 0.000 0.870 193 G HN 0.506 nan 8.290 nan 0.000 0.548 194 P HA 0.325 nan 4.420 nan 0.000 0.279 194 P C -0.706 176.513 177.300 -0.136 0.000 1.252 194 P CA -0.311 62.683 63.100 -0.177 0.000 0.811 194 P CB 1.909 33.377 31.700 -0.387 0.000 1.035 195 S N -0.230 115.384 115.700 -0.143 0.000 2.540 195 S HA 0.211 4.681 4.470 -0.000 0.000 0.275 195 S C 0.681 175.224 174.600 -0.096 0.000 1.123 195 S CA -0.546 57.535 58.200 -0.199 0.000 0.907 195 S CB 1.109 63.990 63.200 -0.532 0.000 1.081 195 S HN 0.356 nan 8.310 nan 0.000 0.476 196 E N 1.298 121.463 120.200 -0.058 0.000 2.285 196 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 196 E C 1.463 178.029 176.600 -0.057 0.000 0.997 196 E CA 1.388 57.772 56.400 -0.027 0.000 0.845 196 E CB -0.000 29.694 29.700 -0.010 0.000 0.782 196 E HN 0.839 nan 8.360 nan 0.000 0.491 197 T N -1.572 112.919 114.554 -0.105 0.000 3.067 197 T HA -0.009 4.341 4.350 -0.000 0.000 0.261 197 T C 0.732 175.210 174.700 -0.369 0.000 1.110 197 T CA 0.330 62.306 62.100 -0.206 0.000 1.113 197 T CB 0.027 68.761 68.868 -0.222 0.000 0.917 197 T HN 0.049 nan 8.240 nan 0.000 0.499 198 H N 0.742 119.712 119.070 -0.167 0.000 2.538 198 H HA 0.490 5.046 4.556 -0.000 0.000 0.353 198 H C -0.117 175.197 175.328 -0.023 0.000 1.109 198 H CA -0.800 55.181 56.048 -0.111 0.000 1.192 198 H CB 2.210 31.809 29.762 -0.271 0.000 1.555 198 H HN 0.152 nan 8.280 nan 0.000 0.518 199 L N -1.347 119.980 121.223 0.173 0.000 3.217 199 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 199 L C 0.611 177.604 176.870 0.206 0.000 1.202 199 L CA 0.095 55.032 54.840 0.163 0.000 1.027 199 L CB 0.260 42.384 42.059 0.109 0.000 1.427 199 L HN 0.294 nan 8.230 nan 0.000 0.600 200 D N -0.049 120.518 120.400 0.277 0.000 2.262 200 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 200 D C 1.973 178.421 176.300 0.247 0.000 0.964 200 D CA 1.305 55.483 54.000 0.297 0.000 0.875 200 D CB 0.472 41.554 40.800 0.469 0.000 0.996 200 D HN 0.314 nan 8.370 nan 0.000 0.497 201 S N -0.283 115.577 115.700 0.267 0.000 2.527 201 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 201 S C 1.633 176.352 174.600 0.199 0.000 0.985 201 S CA 0.012 58.338 58.200 0.210 0.000 0.921 201 S CB -0.033 63.302 63.200 0.224 0.000 0.772 201 S HN 0.100 nan 8.310 nan 0.000 0.529 202 M N 0.730 120.465 119.600 0.225 0.000 2.419 202 M HA 0.057 4.537 4.480 -0.000 0.000 0.264 202 M C 0.978 177.445 176.300 0.278 0.000 1.082 202 M CA 0.815 56.253 55.300 0.231 0.000 1.119 202 M CB -0.013 32.745 32.600 0.264 0.000 1.398 202 M HN 0.297 nan 8.290 nan 0.000 0.453 203 I N -0.549 120.143 120.570 0.204 0.000 2.315 203 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 203 I C 2.434 178.607 176.117 0.094 0.000 1.117 203 I CA 1.402 62.786 61.300 0.140 0.000 1.404 203 I CB -2.234 35.826 38.000 0.101 0.000 1.071 203 I HN 0.312 nan 8.210 nan 0.000 0.419 204 G N 0.670 109.528 108.800 0.096 0.000 2.471 204 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 204 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 204 G C 1.473 176.414 174.900 0.069 0.000 1.125 204 G CA 0.117 45.254 45.100 0.061 0.000 0.775 204 G HN 0.353 nan 8.290 nan 0.000 0.548 205 Q N 0.268 120.122 119.800 0.090 0.000 2.297 205 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 205 Q C 2.535 178.639 176.000 0.173 0.000 0.962 205 Q CA 1.066 56.904 55.803 0.058 0.000 0.879 205 Q CB -0.063 28.509 28.738 -0.276 0.000 0.947 205 Q HN 0.503 nan 8.270 nan 0.000 0.462 206 A N -0.185 122.713 122.820 0.130 0.000 2.063 206 A HA 0.139 4.459 4.320 -0.000 0.000 0.211 206 A C 1.888 179.387 177.584 -0.141 0.000 1.177 206 A CA 0.195 52.186 52.037 -0.076 0.000 0.759 206 A CB 0.122 18.946 19.000 -0.293 0.000 0.857 206 A HN 0.225 nan 8.150 nan 0.000 0.468 207 I N -0.530 119.987 120.570 -0.088 0.000 3.172 207 I HA 0.138 4.308 4.170 -0.000 0.000 0.278 207 I C 0.016 176.076 176.117 -0.094 0.000 1.174 207 I CA 0.113 61.354 61.300 -0.099 0.000 1.445 207 I CB 0.017 37.968 38.000 -0.081 0.000 1.175 207 I HN 0.051 nan 8.210 nan 0.000 0.447 208 L N 2.159 123.344 121.223 -0.065 0.000 2.410 208 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 208 L C 0.500 177.348 176.870 -0.037 0.000 1.144 208 L CA -0.216 54.601 54.840 -0.039 0.000 0.863 208 L CB 0.413 42.476 42.059 0.007 0.000 1.140 208 L HN 0.094 nan 8.230 nan 0.000 0.463 209 G N 1.907 110.690 108.800 -0.029 0.000 2.600 209 G HA2 0.538 4.498 3.960 -0.000 0.000 0.303 209 G HA3 0.538 4.498 3.960 -0.000 0.000 0.303 209 G C -1.442 173.477 174.900 0.032 0.000 1.253 209 G CA -0.536 44.560 45.100 -0.007 0.000 0.974 209 G HN 0.444 nan 8.290 nan 0.000 0.483 210 D N -0.848 119.602 120.400 0.083 0.000 2.181 210 D HA 0.702 5.342 4.640 -0.000 0.000 0.248 210 D C 0.391 176.744 176.300 0.088 0.000 1.020 210 D CA 0.280 54.337 54.000 0.094 0.000 0.891 210 D CB 1.828 42.711 40.800 0.137 0.000 1.187 210 D HN 0.804 nan 8.370 nan 0.000 0.443 211 G N -1.019 107.825 108.800 0.075 0.000 2.404 211 G HA2 0.588 4.548 3.960 -0.000 0.000 0.298 211 G HA3 0.588 4.548 3.960 -0.000 0.000 0.298 211 G C -1.895 173.118 174.900 0.187 0.000 1.577 211 G CA -0.461 44.714 45.100 0.124 0.000 0.847 211 G HN 0.554 nan 8.290 nan 0.000 0.598 212 A N -0.519 122.458 122.820 0.261 0.000 2.401 212 A HA 1.084 5.404 4.320 -0.000 0.000 0.310 212 A C -0.057 177.612 177.584 0.142 0.000 1.075 212 A CA 0.033 52.172 52.037 0.169 0.000 0.746 212 A CB 1.793 20.831 19.000 0.064 0.000 1.277 212 A HN 2.484 nan 8.150 nan 0.000 0.425 213 A N 0.500 123.365 122.820 0.075 0.000 2.422 213 A HA 0.895 5.215 4.320 -0.000 0.000 0.302 213 A C -0.402 177.062 177.584 -0.201 0.000 1.041 213 A CA 0.090 52.077 52.037 -0.084 0.000 0.708 213 A CB 1.414 20.482 19.000 0.112 0.000 1.257 213 A HN 2.437 nan 8.150 nan 0.000 0.414 214 A N 1.079 123.739 122.820 -0.266 0.000 2.414 214 A HA 0.850 5.169 4.320 -0.000 0.000 0.306 214 A C -0.444 176.937 177.584 -0.337 0.000 1.054 214 A CA -0.122 51.738 52.037 -0.296 0.000 0.724 214 A CB 1.395 20.277 19.000 -0.196 0.000 1.267 214 A HN 2.288 nan 8.150 nan 0.000 0.418 215 V N -0.206 119.471 119.914 -0.394 0.000 3.007 215 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 215 V C -0.931 174.978 176.094 -0.308 0.000 1.120 215 V CA -0.934 61.167 62.300 -0.332 0.000 0.980 215 V CB 1.852 33.455 31.823 -0.368 0.000 1.033 215 V HN 0.678 nan 8.190 nan 0.000 0.429 216 I N 3.201 123.587 120.570 -0.307 0.000 2.354 216 I HA 0.593 4.762 4.170 -0.000 0.000 0.292 216 I C -0.385 175.544 176.117 -0.313 0.000 0.989 216 I CA -0.519 60.510 61.300 -0.452 0.000 1.188 216 I CB 1.668 39.170 38.000 -0.829 0.000 1.342 216 I HN 0.517 nan 8.210 nan 0.000 0.457 217 V N 4.981 124.735 119.914 -0.267 0.000 2.604 217 V HA 0.924 5.044 4.120 -0.000 0.000 0.305 217 V C 0.256 176.273 176.094 -0.129 0.000 1.043 217 V CA -0.414 61.797 62.300 -0.147 0.000 0.888 217 V CB 1.980 33.744 31.823 -0.097 0.000 0.995 217 V HN 0.975 nan 8.190 nan 0.000 0.429 218 G N 2.361 111.125 108.800 -0.060 0.000 2.703 218 G HA2 0.733 4.693 3.960 -0.000 0.000 0.294 218 G HA3 0.733 4.693 3.960 -0.000 0.000 0.294 218 G C -1.141 173.768 174.900 0.015 0.000 1.451 218 G CA -0.024 45.069 45.100 -0.013 0.000 0.869 218 G HN 1.033 nan 8.290 nan 0.000 0.516 219 A N 0.559 123.392 122.820 0.021 0.000 2.282 219 A HA 0.759 5.079 4.320 -0.000 0.000 0.319 219 A C 0.400 178.007 177.584 0.038 0.000 1.121 219 A CA 0.381 52.433 52.037 0.025 0.000 0.836 219 A CB 0.785 19.795 19.000 0.016 0.000 1.146 219 A HN 1.735 nan 8.150 nan 0.000 0.494 220 D N -0.040 120.380 120.400 0.033 0.000 3.133 220 D HA -0.095 4.545 4.640 -0.000 0.000 0.239 220 D C -2.079 174.248 176.300 0.044 0.000 1.136 220 D CA 0.676 54.696 54.000 0.034 0.000 0.898 220 D CB -0.735 40.084 40.800 0.032 0.000 0.959 220 D HN 0.400 nan 8.370 nan 0.000 0.415 221 P HA 0.128 nan 4.420 nan 0.000 0.271 221 P C -0.253 177.070 177.300 0.038 0.000 1.216 221 P CA -0.115 63.018 63.100 0.056 0.000 0.776 221 P CB 0.741 32.469 31.700 0.047 0.000 0.881 222 D N 3.067 123.491 120.400 0.039 0.000 2.422 222 D HA 0.074 4.713 4.640 -0.000 0.000 0.227 222 D C 1.218 177.518 176.300 -0.000 0.000 1.190 222 D CA -0.239 53.768 54.000 0.011 0.000 0.905 222 D CB -0.078 40.720 40.800 -0.002 0.000 1.034 222 D HN 0.238 nan 8.370 nan 0.000 0.507 223 L N 2.666 123.887 121.223 -0.002 0.000 2.549 223 L HA -0.121 4.219 4.340 -0.000 0.000 0.230 223 L C 2.216 179.074 176.870 -0.020 0.000 1.162 223 L CA 1.156 55.990 54.840 -0.010 0.000 0.834 223 L CB -0.557 41.496 42.059 -0.010 0.000 0.947 223 L HN 0.440 nan 8.230 nan 0.000 0.452 224 T N -5.295 109.244 114.554 -0.026 0.000 3.067 224 T HA 0.006 4.356 4.350 -0.000 0.000 0.257 224 T C 1.354 176.027 174.700 -0.047 0.000 1.105 224 T CA 0.810 62.890 62.100 -0.034 0.000 1.104 224 T CB 0.714 69.561 68.868 -0.034 0.000 0.925 224 T HN 0.175 nan 8.240 nan 0.000 0.498 225 V N -0.595 119.286 119.914 -0.054 0.000 3.161 225 V HA 0.357 4.477 4.120 -0.000 0.000 0.228 225 V C -0.380 175.670 176.094 -0.073 0.000 1.415 225 V CA -0.241 62.010 62.300 -0.082 0.000 1.285 225 V CB 0.840 32.587 31.823 -0.126 0.000 1.100 225 V HN 0.381 nan 8.190 nan 0.000 0.478 226 E N 1.579 121.755 120.200 -0.039 0.000 2.313 226 E HA 0.451 4.801 4.350 -0.000 0.000 0.276 226 E C -0.727 175.892 176.600 0.031 0.000 1.031 226 E CA -0.299 56.120 56.400 0.031 0.000 0.857 226 E CB 1.055 30.818 29.700 0.106 0.000 1.040 226 E HN 0.329 nan 8.360 nan 0.000 0.408 227 R N 3.734 124.263 120.500 0.048 0.000 2.358 227 R HA 0.289 4.629 4.340 -0.000 0.000 0.309 227 R C -2.524 173.776 176.300 -0.000 0.000 1.026 227 R CA -1.960 54.145 56.100 0.008 0.000 0.909 227 R CB 1.162 31.456 30.300 -0.011 0.000 1.153 227 R HN 0.300 nan 8.270 nan 0.000 0.515 228 P HA 0.041 nan 4.420 nan 0.000 0.266 228 P C 0.070 177.297 177.300 -0.122 0.000 1.195 228 P CA 0.309 63.383 63.100 -0.042 0.000 0.768 228 P CB 0.832 32.507 31.700 -0.042 0.000 0.838 229 I N 0.282 120.758 120.570 -0.156 0.000 3.570 229 I HA 0.211 4.381 4.170 -0.000 0.000 0.270 229 I C 0.061 175.773 176.117 -0.674 0.000 1.162 229 I CA 0.512 61.581 61.300 -0.384 0.000 1.413 229 I CB 0.182 38.036 38.000 -0.243 0.000 1.437 229 I HN 0.151 nan 8.210 nan 0.000 0.457 230 F N 0.846 120.799 119.950 0.004 0.000 2.591 230 F HA 0.408 4.935 4.527 -0.000 0.000 0.309 230 F C -0.414 175.409 175.800 0.038 0.000 1.098 230 F CA -0.923 57.098 58.000 0.036 0.000 0.937 230 F CB 1.613 40.664 39.000 0.084 0.000 1.250 230 F HN -0.173 nan 8.300 nan 0.000 0.447 231 E N 2.940 123.290 120.200 0.250 0.000 2.216 231 E HA 0.491 4.841 4.350 -0.000 0.000 0.279 231 E C -1.086 175.599 176.600 0.143 0.000 0.997 231 E CA -0.742 55.744 56.400 0.142 0.000 0.817 231 E CB 1.816 31.565 29.700 0.082 0.000 1.096 231 E HN 0.451 nan 8.360 nan 0.000 0.393 232 L N 3.779 125.055 121.223 0.088 0.000 2.282 232 L HA 0.135 4.475 4.340 -0.000 0.000 0.287 232 L C 0.984 177.876 176.870 0.036 0.000 1.075 232 L CA -0.386 54.482 54.840 0.047 0.000 0.839 232 L CB 0.501 42.572 42.059 0.021 0.000 1.219 232 L HN 0.492 nan 8.230 nan 0.000 0.434 233 V N 1.180 121.123 119.914 0.048 0.000 2.302 233 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 233 V C 1.070 177.154 176.094 -0.017 0.000 1.036 233 V CA 1.395 63.732 62.300 0.062 0.000 1.020 233 V CB -0.021 31.907 31.823 0.175 0.000 0.657 233 V HN 0.882 nan 8.190 nan 0.000 0.453 234 S N -0.682 114.967 115.700 -0.085 0.000 2.570 234 S HA 0.664 5.134 4.470 -0.000 0.000 0.270 234 S C -0.663 173.839 174.600 -0.162 0.000 1.149 234 S CA -0.082 58.041 58.200 -0.128 0.000 0.837 234 S CB 2.334 65.428 63.200 -0.177 0.000 1.124 234 S HN 0.526 nan 8.310 nan 0.000 0.465 235 T N -1.372 113.095 114.554 -0.145 0.000 2.909 235 T HA 0.918 5.268 4.350 -0.000 0.000 0.299 235 T C -0.486 174.130 174.700 -0.140 0.000 1.073 235 T CA -0.569 61.441 62.100 -0.150 0.000 0.999 235 T CB 1.342 70.141 68.868 -0.115 0.000 1.098 235 T HN 1.842 nan 8.240 nan 0.000 0.477 236 A N 1.504 124.238 122.820 -0.143 0.000 2.572 236 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 236 A C -1.268 176.258 177.584 -0.097 0.000 1.072 236 A CA -0.855 51.113 52.037 -0.115 0.000 0.691 236 A CB 2.174 21.102 19.000 -0.121 0.000 1.291 236 A HN 0.958 nan 8.150 nan 0.000 0.404 237 Q N 0.407 120.157 119.800 -0.083 0.000 2.289 237 Q HA 0.663 5.003 4.340 -0.000 0.000 0.270 237 Q C -1.478 174.474 176.000 -0.079 0.000 1.038 237 Q CA -0.300 55.450 55.803 -0.089 0.000 0.812 237 Q CB 2.394 31.066 28.738 -0.109 0.000 1.300 237 Q HN 0.878 nan 8.270 nan 0.000 0.427 238 T N 2.885 117.393 114.554 -0.076 0.000 2.868 238 T HA 0.607 4.956 4.350 -0.000 0.000 0.306 238 T C -1.317 173.339 174.700 -0.074 0.000 1.224 238 T CA -0.450 61.613 62.100 -0.061 0.000 1.012 238 T CB 1.073 69.922 68.868 -0.030 0.000 1.221 238 T HN 0.533 nan 8.240 nan 0.000 0.499 239 I N 3.009 123.543 120.570 -0.060 0.000 2.339 239 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 239 I C 0.115 176.212 176.117 -0.033 0.000 0.994 239 I CA -0.977 60.289 61.300 -0.056 0.000 1.191 239 I CB 1.841 39.812 38.000 -0.047 0.000 1.343 239 I HN 0.327 nan 8.210 nan 0.000 0.458 240 V N 8.803 128.699 119.914 -0.030 0.000 2.540 240 V HA 0.043 4.163 4.120 -0.000 0.000 0.297 240 V C -1.942 174.144 176.094 -0.012 0.000 1.024 240 V CA -0.989 61.296 62.300 -0.024 0.000 1.105 240 V CB 0.026 31.828 31.823 -0.036 0.000 0.938 240 V HN 0.584 nan 8.190 nan 0.000 0.482 241 P HA 0.147 nan 4.420 nan 0.000 0.268 241 P C 0.156 177.464 177.300 0.013 0.000 1.205 241 P CA 0.095 63.196 63.100 0.001 0.000 0.771 241 P CB 0.230 31.930 31.700 -0.001 0.000 0.858 242 E N 0.223 120.440 120.200 0.028 0.000 2.360 242 E HA -0.199 4.151 4.350 -0.000 0.000 0.238 242 E C 0.079 176.718 176.600 0.066 0.000 1.186 242 E CA 1.354 57.784 56.400 0.051 0.000 0.719 242 E CB -2.156 27.569 29.700 0.042 0.000 1.236 242 E HN 0.451 nan 8.360 nan 0.000 0.386 243 S N -1.654 114.083 115.700 0.062 0.000 2.749 243 S HA 0.109 4.579 4.470 -0.000 0.000 0.246 243 S C 0.221 174.841 174.600 0.034 0.000 1.023 243 S CA -0.498 57.725 58.200 0.038 0.000 1.012 243 S CB 0.110 63.309 63.200 -0.002 0.000 0.942 243 S HN 0.416 nan 8.310 nan 0.000 0.531 244 H N 2.150 121.215 119.070 -0.008 0.000 3.107 244 H HA 0.419 4.975 4.556 -0.000 0.000 0.301 244 H C 1.540 176.835 175.328 -0.055 0.000 0.981 244 H CA 1.549 57.588 56.048 -0.014 0.000 1.443 244 H CB -0.081 29.695 29.762 0.023 0.000 1.479 244 H HN 0.504 nan 8.280 nan 0.000 0.564 245 G N 2.765 111.235 108.800 -0.551 0.000 2.184 245 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.264 245 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.264 245 G C 1.318 175.692 174.900 -0.876 0.000 0.975 245 G CA 0.579 45.323 45.100 -0.593 0.000 0.642 245 G HN 0.994 nan 8.290 nan 0.000 0.536 246 A N -0.549 121.810 122.820 -0.768 0.000 1.902 246 A HA 0.441 4.761 4.320 -0.000 0.000 0.217 246 A C 1.218 178.543 177.584 -0.432 0.000 1.181 246 A CA 1.540 53.080 52.037 -0.828 0.000 0.623 246 A CB -0.021 18.783 19.000 -0.327 0.000 0.818 246 A HN 0.937 nan 8.150 nan 0.000 0.443 247 I N 0.294 120.733 120.570 -0.218 0.000 2.448 247 I HA 0.306 4.476 4.170 -0.000 0.000 0.281 247 I C -1.007 175.107 176.117 -0.006 0.000 1.027 247 I CA -0.148 61.120 61.300 -0.052 0.000 1.111 247 I CB 1.577 39.582 38.000 0.010 0.000 1.236 247 I HN 0.211 nan 8.210 nan 0.000 0.452 248 E N 4.082 124.309 120.200 0.045 0.000 2.238 248 E HA 0.715 5.064 4.350 -0.000 0.000 0.267 248 E C -0.439 176.160 176.600 -0.001 0.000 0.887 248 E CA -0.850 55.543 56.400 -0.012 0.000 0.769 248 E CB 2.960 32.644 29.700 -0.026 0.000 1.187 248 E HN 0.710 nan 8.360 nan 0.000 0.416 249 G N 2.388 111.039 108.800 -0.250 0.000 2.723 249 G HA2 0.393 4.353 3.960 -0.000 0.000 0.295 249 G HA3 0.393 4.353 3.960 -0.000 0.000 0.295 249 G C -1.204 173.371 174.900 -0.542 0.000 1.464 249 G CA -0.421 44.429 45.100 -0.417 0.000 1.012 249 G HN 0.422 nan 8.290 nan 0.000 0.522 250 H N 2.205 121.176 119.070 -0.165 0.000 2.529 250 H HA 0.310 4.866 4.556 -0.000 0.000 0.348 250 H C -0.906 174.329 175.328 -0.155 0.000 1.079 250 H CA -0.728 55.255 56.048 -0.107 0.000 1.198 250 H CB 2.716 32.465 29.762 -0.022 0.000 1.521 250 H HN 0.393 nan 8.280 nan 0.000 0.514 251 L N 4.909 126.100 121.223 -0.054 0.000 2.334 251 L HA 0.235 4.575 4.340 -0.000 0.000 0.286 251 L C -0.721 176.119 176.870 -0.051 0.000 1.108 251 L CA 0.043 54.834 54.840 -0.081 0.000 0.875 251 L CB -0.585 41.364 42.059 -0.184 0.000 1.246 251 L HN 0.419 nan 8.230 nan 0.000 0.439 252 L N 3.025 124.224 121.223 -0.040 0.000 2.544 252 L HA 0.403 4.743 4.340 -0.000 0.000 0.256 252 L C 1.231 178.073 176.870 -0.046 0.000 1.097 252 L CA -0.685 54.131 54.840 -0.040 0.000 0.812 252 L CB 0.545 42.581 42.059 -0.038 0.000 1.440 252 L HN 0.449 nan 8.230 nan 0.000 0.496 253 E N -0.131 120.042 120.200 -0.044 0.000 2.338 253 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 253 E C 1.410 177.985 176.600 -0.042 0.000 1.007 253 E CA 1.077 57.452 56.400 -0.040 0.000 0.849 253 E CB 0.108 29.787 29.700 -0.034 0.000 0.774 253 E HN 0.625 nan 8.360 nan 0.000 0.506 254 S N -0.698 114.966 115.700 -0.061 0.000 2.556 254 S HA 0.386 4.856 4.470 -0.000 0.000 0.216 254 S C 0.875 175.424 174.600 -0.085 0.000 0.970 254 S CA -0.104 58.044 58.200 -0.086 0.000 0.912 254 S CB 0.581 63.694 63.200 -0.145 0.000 0.790 254 S HN 0.323 nan 8.310 nan 0.000 0.504 255 G N 1.001 109.766 108.800 -0.058 0.000 2.526 255 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.250 255 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.250 255 G C -0.971 173.888 174.900 -0.069 0.000 1.289 255 G CA -0.531 44.546 45.100 -0.038 0.000 0.947 255 G HN 0.677 nan 8.290 nan 0.000 0.517 256 L N 0.933 122.113 121.223 -0.070 0.000 2.360 256 L HA 0.672 5.012 4.340 -0.000 0.000 0.276 256 L C 0.758 177.463 176.870 -0.276 0.000 1.121 256 L CA 0.660 55.396 54.840 -0.173 0.000 0.845 256 L CB 1.178 43.132 42.059 -0.175 0.000 1.143 256 L HN 1.082 nan 8.230 nan 0.000 0.452 257 S N 4.842 120.338 115.700 -0.340 0.000 2.478 257 S HA 0.638 5.108 4.470 -0.000 0.000 0.312 257 S C -0.901 173.395 174.600 -0.507 0.000 1.094 257 S CA -0.509 57.487 58.200 -0.341 0.000 1.081 257 S CB 0.244 63.325 63.200 -0.198 0.000 1.007 257 S HN 0.357 nan 8.310 nan 0.000 0.475 258 F N 4.274 124.060 119.950 -0.274 0.000 2.436 258 F HA 0.473 5.000 4.527 -0.000 0.000 0.340 258 F C 0.613 176.195 175.800 -0.363 0.000 1.113 258 F CA -0.560 57.302 58.000 -0.231 0.000 1.022 258 F CB 1.331 40.282 39.000 -0.083 0.000 1.128 258 F HN 0.534 nan 8.300 nan 0.000 0.466 259 H N 5.136 124.385 119.070 0.299 0.000 2.860 259 H HA 0.445 5.001 4.556 -0.000 0.000 0.312 259 H C -1.231 174.206 175.328 0.182 0.000 0.995 259 H CA -0.649 55.540 56.048 0.236 0.000 1.311 259 H CB 1.662 31.561 29.762 0.230 0.000 1.478 259 H HN 0.392 nan 8.280 nan 0.000 0.508 260 L N 3.110 124.499 121.223 0.278 0.000 2.341 260 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 260 L C 0.007 177.055 176.870 0.298 0.000 1.005 260 L CA -0.477 54.477 54.840 0.191 0.000 0.818 260 L CB 1.271 43.395 42.059 0.109 0.000 1.259 260 L HN 0.510 nan 8.230 nan 0.000 0.418 261 Y N 1.652 121.993 120.300 0.069 0.000 2.314 261 Y HA 0.014 4.564 4.550 -0.000 0.000 0.334 261 Y C 1.047 176.964 175.900 0.028 0.000 1.266 261 Y CA -0.847 57.280 58.100 0.045 0.000 1.391 261 Y CB 1.066 39.542 38.460 0.026 0.000 1.306 261 Y HN 0.539 nan 8.280 nan 0.000 0.558 262 K N -0.163 120.338 120.400 0.169 0.000 2.439 262 K HA -0.072 4.248 4.320 -0.000 0.000 0.197 262 K C 1.578 178.220 176.600 0.069 0.000 1.041 262 K CA 1.100 57.439 56.287 0.086 0.000 0.970 262 K CB -0.201 32.323 32.500 0.041 0.000 0.773 262 K HN 0.649 nan 8.250 nan 0.000 0.479 263 T N -2.778 111.842 114.554 0.109 0.000 3.129 263 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 263 T C 1.761 176.488 174.700 0.046 0.000 1.117 263 T CA 0.076 62.221 62.100 0.076 0.000 1.034 263 T CB -0.217 68.715 68.868 0.106 0.000 0.968 263 T HN -0.154 nan 8.240 nan 0.000 0.526 264 V N 2.809 122.752 119.914 0.048 0.000 2.282 264 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 264 V C -0.124 175.926 176.094 -0.074 0.000 1.057 264 V CA 1.980 64.272 62.300 -0.013 0.000 1.032 264 V CB -1.430 30.390 31.823 -0.006 0.000 0.645 264 V HN 0.429 nan 8.190 nan 0.000 0.447 265 P HA -0.066 nan 4.420 nan 0.000 0.219 265 P C 1.740 178.967 177.300 -0.123 0.000 1.150 265 P CA 1.405 64.436 63.100 -0.116 0.000 0.814 265 P CB -0.138 31.513 31.700 -0.082 0.000 0.787 266 T N -0.482 114.026 114.554 -0.078 0.000 2.812 266 T HA -0.037 4.313 4.350 -0.000 0.000 0.264 266 T C 1.735 176.388 174.700 -0.079 0.000 1.042 266 T CA 0.970 63.030 62.100 -0.068 0.000 1.140 266 T CB -0.858 67.989 68.868 -0.035 0.000 0.870 266 T HN 0.041 nan 8.240 nan 0.000 0.445 267 L N 0.207 121.388 121.223 -0.071 0.000 2.046 267 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 267 L C 2.418 179.212 176.870 -0.126 0.000 1.077 267 L CA 1.185 55.982 54.840 -0.072 0.000 0.747 267 L CB -0.495 41.538 42.059 -0.044 0.000 0.896 267 L HN 0.256 nan 8.230 nan 0.000 0.432 268 I N -0.604 119.845 120.570 -0.201 0.000 2.163 268 I HA -0.272 3.897 4.170 -0.000 0.000 0.240 268 I C 2.784 178.701 176.117 -0.333 0.000 1.081 268 I CA 1.548 62.642 61.300 -0.343 0.000 1.353 268 I CB -0.337 37.307 38.000 -0.594 0.000 1.054 268 I HN 0.325 nan 8.210 nan 0.000 0.407 269 S N 0.557 116.090 115.700 -0.279 0.000 2.382 269 S HA -0.200 4.269 4.470 -0.000 0.000 0.228 269 S C 1.595 176.109 174.600 -0.144 0.000 1.027 269 S CA 1.711 59.782 58.200 -0.215 0.000 0.991 269 S CB -0.941 62.157 63.200 -0.169 0.000 0.823 269 S HN 0.456 nan 8.310 nan 0.000 0.469 270 N N 1.605 120.238 118.700 -0.112 0.000 2.512 270 N HA 0.103 4.843 4.740 -0.000 0.000 0.183 270 N C 1.397 176.867 175.510 -0.065 0.000 1.073 270 N CA 0.676 53.683 53.050 -0.070 0.000 0.911 270 N CB -0.152 38.304 38.487 -0.050 0.000 0.964 270 N HN 0.528 nan 8.380 nan 0.000 0.447 271 N N -0.262 118.381 118.700 -0.095 0.000 2.282 271 N HA 0.139 4.879 4.740 -0.000 0.000 0.185 271 N C 1.023 176.478 175.510 -0.091 0.000 1.099 271 N CA 0.077 53.080 53.050 -0.077 0.000 0.878 271 N CB 0.305 38.746 38.487 -0.075 0.000 0.993 271 N HN -0.007 nan 8.380 nan 0.000 0.481 272 I N 1.158 121.640 120.570 -0.147 0.000 2.226 272 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 272 I C 1.855 177.892 176.117 -0.132 0.000 1.100 272 I CA 1.268 62.454 61.300 -0.190 0.000 1.374 272 I CB -0.781 37.069 38.000 -0.251 0.000 1.057 272 I HN 0.227 nan 8.210 nan 0.000 0.413 273 K N 0.078 120.413 120.400 -0.108 0.000 2.147 273 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 273 K C 2.025 178.594 176.600 -0.052 0.000 1.049 273 K CA 1.623 57.845 56.287 -0.108 0.000 0.936 273 K CB -0.116 32.405 32.500 0.036 0.000 0.722 273 K HN 0.342 nan 8.250 nan 0.000 0.446 274 T N 0.491 115.034 114.554 -0.019 0.000 2.812 274 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 274 T C 2.098 176.801 174.700 0.006 0.000 1.042 274 T CA 1.001 63.106 62.100 0.009 0.000 1.140 274 T CB -0.302 68.569 68.868 0.006 0.000 0.870 274 T HN 0.291 nan 8.240 nan 0.000 0.445 275 C N 1.046 120.354 119.300 0.014 0.000 2.440 275 C HA 0.121 4.581 4.460 -0.000 0.000 0.278 275 C C 2.694 177.708 174.990 0.041 0.000 1.295 275 C CA 0.255 59.316 59.018 0.072 0.000 1.738 275 C CB -1.369 26.511 27.740 0.233 0.000 1.987 275 C HN 0.497 nan 8.230 nan 0.000 0.492 276 L N 0.280 121.477 121.223 -0.043 0.000 2.056 276 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 276 L C 2.793 179.628 176.870 -0.058 0.000 1.078 276 L CA 1.568 56.270 54.840 -0.229 0.000 0.749 276 L CB -0.625 40.791 42.059 -1.070 0.000 0.901 276 L HN 0.334 nan 8.230 nan 0.000 0.433 277 S N -0.349 115.363 115.700 0.019 0.000 2.368 277 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 277 S C 1.610 176.289 174.600 0.131 0.000 1.029 277 S CA 1.509 59.850 58.200 0.236 0.000 0.988 277 S CB -0.178 63.149 63.200 0.211 0.000 0.838 277 S HN 0.390 nan 8.310 nan 0.000 0.462 278 D N 1.149 121.574 120.400 0.041 0.000 2.178 278 D HA 0.034 4.673 4.640 -0.000 0.000 0.201 278 D C 1.977 178.227 176.300 -0.083 0.000 0.980 278 D CA 1.234 55.226 54.000 -0.013 0.000 0.842 278 D CB -0.377 40.407 40.800 -0.027 0.000 0.948 278 D HN 0.490 nan 8.370 nan 0.000 0.472 279 A N -0.641 122.092 122.820 -0.146 0.000 1.943 279 A HA 0.045 4.365 4.320 -0.000 0.000 0.213 279 A C 1.582 178.836 177.584 -0.549 0.000 1.181 279 A CA 0.420 52.221 52.037 -0.394 0.000 0.653 279 A CB -0.355 18.299 19.000 -0.577 0.000 0.833 279 A HN 0.131 nan 8.150 nan 0.000 0.451 280 F N -0.218 119.709 119.950 -0.037 0.000 2.746 280 F HA 0.089 4.616 4.527 -0.000 0.000 0.297 280 F C 2.288 178.083 175.800 -0.010 0.000 1.113 280 F CA 1.007 59.001 58.000 -0.009 0.000 1.367 280 F CB -0.227 38.881 39.000 0.179 0.000 1.111 280 F HN 0.053 nan 8.300 nan 0.000 0.590 281 T N 0.700 115.343 114.554 0.150 0.000 2.821 281 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 281 T C -0.531 174.168 174.700 -0.001 0.000 1.046 281 T CA 1.213 63.362 62.100 0.081 0.000 1.139 281 T CB -1.051 67.865 68.868 0.080 0.000 0.871 281 T HN 0.081 nan 8.240 nan 0.000 0.454 282 P HA 0.164 nan 4.420 nan 0.000 0.233 282 P C 0.806 178.047 177.300 -0.099 0.000 1.167 282 P CA 0.695 63.754 63.100 -0.068 0.000 0.770 282 P CB -0.087 31.561 31.700 -0.087 0.000 0.837 283 L N -2.228 118.913 121.223 -0.137 0.000 2.640 283 L HA 0.238 4.578 4.340 -0.000 0.000 0.230 283 L C 0.331 177.093 176.870 -0.180 0.000 1.123 283 L CA -0.118 54.583 54.840 -0.233 0.000 0.900 283 L CB -0.680 41.114 42.059 -0.441 0.000 1.146 283 L HN -0.043 nan 8.230 nan 0.000 0.484 284 N N 1.148 119.796 118.700 -0.086 0.000 2.735 284 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 284 N C -0.622 174.840 175.510 -0.080 0.000 1.083 284 N CA 0.585 53.597 53.050 -0.062 0.000 0.703 284 N CB -1.110 37.345 38.487 -0.053 0.000 1.005 284 N HN 0.343 nan 8.380 nan 0.000 0.550 285 I N -0.185 120.351 120.570 -0.055 0.000 2.404 285 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 285 I C 1.131 177.141 176.117 -0.178 0.000 0.992 285 I CA -0.102 61.132 61.300 -0.110 0.000 1.149 285 I CB 1.832 39.763 38.000 -0.114 0.000 1.315 285 I HN 0.280 nan 8.210 nan 0.000 0.446 286 S N 1.299 116.732 115.700 -0.445 0.000 2.653 286 S HA 0.115 4.585 4.470 -0.000 0.000 0.259 286 S C 0.222 174.009 174.600 -1.355 0.000 1.076 286 S CA -0.336 57.341 58.200 -0.871 0.000 1.051 286 S CB 0.165 63.094 63.200 -0.451 0.000 0.994 286 S HN 0.604 nan 8.310 nan 0.000 0.552 287 D N 1.293 121.240 120.400 -0.755 0.000 2.352 287 D HA 0.250 4.890 4.640 -0.000 0.000 0.245 287 D C -0.009 176.092 176.300 -0.333 0.000 1.224 287 D CA -0.526 53.158 54.000 -0.527 0.000 0.879 287 D CB 0.208 40.866 40.800 -0.236 0.000 1.057 287 D HN 0.468 nan 8.370 nan 0.000 0.491 288 W N 2.502 123.818 121.300 0.027 0.000 2.800 288 W HA 0.032 4.692 4.660 -0.000 0.000 0.249 288 W C 1.617 178.271 176.519 0.226 0.000 1.294 288 W CA -0.695 56.731 57.345 0.135 0.000 1.402 288 W CB 0.114 29.727 29.460 0.254 0.000 1.126 288 W HN 0.324 nan 8.180 nan 0.000 0.652 289 N N 0.149 118.993 118.700 0.241 0.000 2.412 289 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 289 N C 1.657 177.267 175.510 0.167 0.000 1.101 289 N CA 1.297 54.450 53.050 0.172 0.000 0.881 289 N CB -0.050 38.481 38.487 0.074 0.000 0.969 289 N HN 0.116 nan 8.380 nan 0.000 0.459 290 S N -0.427 115.354 115.700 0.135 0.000 2.558 290 S HA 0.170 4.640 4.470 -0.000 0.000 0.217 290 S C 0.754 175.455 174.600 0.168 0.000 0.975 290 S CA -0.212 58.062 58.200 0.123 0.000 0.912 290 S CB -0.021 63.215 63.200 0.061 0.000 0.776 290 S HN 0.061 nan 8.310 nan 0.000 0.526 291 L N 2.053 123.389 121.223 0.189 0.000 2.334 291 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 291 L C -0.182 176.851 176.870 0.271 0.000 1.036 291 L CA -1.495 53.398 54.840 0.088 0.000 0.807 291 L CB 0.947 42.907 42.059 -0.166 0.000 1.231 291 L HN 0.306 nan 8.230 nan 0.000 0.438 292 F N -1.133 118.935 119.950 0.196 0.000 2.384 292 F HA 0.529 5.056 4.527 -0.000 0.000 0.338 292 F C -0.919 174.983 175.800 0.170 0.000 1.103 292 F CA -0.982 57.156 58.000 0.229 0.000 1.157 292 F CB 0.333 39.434 39.000 0.167 0.000 1.167 292 F HN 0.220 nan 8.300 nan 0.000 0.529 293 W N 4.562 125.991 121.300 0.215 0.000 2.475 293 W HA 0.670 5.330 4.660 -0.000 0.000 0.317 293 W C -1.084 175.511 176.519 0.126 0.000 1.046 293 W CA -0.865 56.555 57.345 0.125 0.000 1.215 293 W CB 1.764 31.302 29.460 0.130 0.000 1.335 293 W HN 0.388 nan 8.180 nan 0.000 0.471 294 I N 4.252 124.935 120.570 0.188 0.000 2.495 294 I HA 0.494 4.664 4.170 -0.000 0.000 0.277 294 I C -0.099 176.075 176.117 0.095 0.000 1.045 294 I CA -0.624 60.734 61.300 0.097 0.000 1.135 294 I CB 0.581 38.548 38.000 -0.055 0.000 1.241 294 I HN 0.441 nan 8.210 nan 0.000 0.469 295 A N 4.006 126.947 122.820 0.202 0.000 2.350 295 A HA 0.543 4.863 4.320 -0.000 0.000 0.324 295 A C -0.785 176.840 177.584 0.068 0.000 1.118 295 A CA -0.584 51.574 52.037 0.202 0.000 0.783 295 A CB 0.680 19.957 19.000 0.462 0.000 1.236 295 A HN 0.727 nan 8.150 nan 0.000 0.457 296 H N 3.620 122.585 119.070 -0.176 0.000 3.026 296 H HA 0.303 4.859 4.556 -0.000 0.000 0.289 296 H C -2.123 173.277 175.328 0.120 0.000 1.022 296 H CA -1.222 54.764 56.048 -0.103 0.000 1.477 296 H CB 0.717 30.345 29.762 -0.223 0.000 1.510 296 H HN 0.301 nan 8.280 nan 0.000 0.535 297 P HA 0.124 nan 4.420 nan 0.000 0.232 297 P C 0.880 177.920 177.300 -0.434 0.000 1.814 297 P CA -0.072 62.846 63.100 -0.304 0.000 1.085 297 P CB 0.402 31.998 31.700 -0.173 0.000 1.901 298 G N 1.866 110.489 108.800 -0.295 0.000 2.450 298 G HA2 0.105 4.065 3.960 -0.000 0.000 0.220 298 G HA3 0.105 4.065 3.960 -0.000 0.000 0.220 298 G C 0.696 175.549 174.900 -0.080 0.000 1.130 298 G CA 0.643 45.690 45.100 -0.089 0.000 0.760 298 G HN 0.678 nan 8.290 nan 0.000 0.557 299 G N -1.829 106.922 108.800 -0.081 0.000 2.466 299 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 299 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 299 G C -2.272 172.590 174.900 -0.063 0.000 1.460 299 G CA 0.053 45.110 45.100 -0.070 0.000 0.791 299 G HN -0.148 nan 8.290 nan 0.000 0.505 300 P HA -0.036 nan 4.420 nan 0.000 0.218 300 P C 1.816 179.086 177.300 -0.050 0.000 1.149 300 P CA 1.731 64.801 63.100 -0.050 0.000 0.817 300 P CB 0.247 31.918 31.700 -0.048 0.000 0.785 301 A N 0.085 122.874 122.820 -0.052 0.000 1.930 301 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 301 A C 2.354 179.894 177.584 -0.073 0.000 1.175 301 A CA 1.073 53.077 52.037 -0.055 0.000 0.627 301 A CB -1.437 17.534 19.000 -0.047 0.000 0.815 301 A HN 0.114 nan 8.150 nan 0.000 0.443 302 I N -0.243 120.277 120.570 -0.083 0.000 2.252 302 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 302 I C 2.304 178.362 176.117 -0.098 0.000 1.102 302 I CA 1.042 62.267 61.300 -0.126 0.000 1.385 302 I CB -0.315 37.603 38.000 -0.138 0.000 1.064 302 I HN 0.287 nan 8.210 nan 0.000 0.414 303 L N 0.113 121.305 121.223 -0.052 0.000 2.056 303 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 303 L C 2.109 178.941 176.870 -0.064 0.000 1.078 303 L CA 1.203 56.022 54.840 -0.034 0.000 0.749 303 L CB -0.715 41.333 42.059 -0.018 0.000 0.901 303 L HN 0.246 nan 8.230 nan 0.000 0.433 304 D N -0.210 120.152 120.400 -0.064 0.000 2.117 304 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 304 D C 2.339 178.593 176.300 -0.077 0.000 0.982 304 D CA 1.088 55.049 54.000 -0.065 0.000 0.828 304 D CB -0.061 40.707 40.800 -0.053 0.000 0.967 304 D HN 0.361 nan 8.370 nan 0.000 0.464 305 Q N 0.001 119.750 119.800 -0.085 0.000 2.172 305 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 305 Q C 2.281 178.215 176.000 -0.111 0.000 0.964 305 Q CA 0.485 56.233 55.803 -0.092 0.000 0.855 305 Q CB 0.299 28.979 28.738 -0.096 0.000 0.918 305 Q HN 0.143 nan 8.270 nan 0.000 0.444 306 V N 0.451 120.287 119.914 -0.130 0.000 2.358 306 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 306 V C 2.140 178.129 176.094 -0.174 0.000 1.047 306 V CA 2.064 64.276 62.300 -0.146 0.000 1.035 306 V CB -0.626 31.130 31.823 -0.112 0.000 0.658 306 V HN 0.400 nan 8.190 nan 0.000 0.452 307 T N 0.378 114.829 114.554 -0.172 0.000 2.746 307 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 307 T C 2.040 176.663 174.700 -0.128 0.000 1.039 307 T CA 1.684 63.671 62.100 -0.188 0.000 1.142 307 T CB -0.396 68.385 68.868 -0.145 0.000 0.866 307 T HN 0.566 nan 8.240 nan 0.000 0.444 308 A N 1.925 124.689 122.820 -0.093 0.000 1.841 308 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 308 A C 2.260 179.816 177.584 -0.048 0.000 1.195 308 A CA 1.464 53.463 52.037 -0.063 0.000 0.611 308 A CB -0.388 18.579 19.000 -0.055 0.000 0.835 308 A HN 0.449 nan 8.150 nan 0.000 0.443 309 K N -0.445 119.924 120.400 -0.053 0.000 2.155 309 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 309 K C 1.715 178.316 176.600 0.001 0.000 1.052 309 K CA 1.286 57.556 56.287 -0.029 0.000 0.948 309 K CB -0.219 32.255 32.500 -0.043 0.000 0.728 309 K HN 0.316 nan 8.250 nan 0.000 0.448 310 V N 0.252 120.156 119.914 -0.018 0.000 2.951 310 V HA 0.010 4.130 4.120 -0.000 0.000 0.255 310 V C 1.176 177.335 176.094 0.107 0.000 1.088 310 V CA 1.155 63.487 62.300 0.053 0.000 1.109 310 V CB -0.295 31.513 31.823 -0.026 0.000 0.724 310 V HN 0.623 nan 8.190 nan 0.000 0.471 311 G N 0.807 109.614 108.800 0.011 0.000 2.204 311 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 311 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 311 G C -0.176 174.709 174.900 -0.024 0.000 1.062 311 G CA -0.088 45.018 45.100 0.010 0.000 0.798 311 G HN 0.412 nan 8.290 nan 0.000 0.496 312 L N -0.002 121.153 121.223 -0.112 0.000 2.350 312 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 312 L C 1.020 177.818 176.870 -0.121 0.000 1.099 312 L CA -0.705 54.027 54.840 -0.179 0.000 0.808 312 L CB 0.756 42.570 42.059 -0.409 0.000 1.149 312 L HN 0.280 nan 8.230 nan 0.000 0.442 313 E N 1.182 121.329 120.200 -0.089 0.000 2.374 313 E HA -0.021 4.329 4.350 -0.000 0.000 0.260 313 E C 0.466 177.029 176.600 -0.062 0.000 1.101 313 E CA -0.404 55.964 56.400 -0.052 0.000 0.907 313 E CB 0.972 30.659 29.700 -0.021 0.000 1.014 313 E HN 0.310 nan 8.360 nan 0.000 0.427 314 K N 2.277 122.653 120.400 -0.040 0.000 2.113 314 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 314 K C 1.593 178.181 176.600 -0.020 0.000 1.047 314 K CA 1.982 58.249 56.287 -0.033 0.000 0.928 314 K CB -0.048 32.441 32.500 -0.019 0.000 0.716 314 K HN 0.589 nan 8.250 nan 0.000 0.446 315 E N 0.134 120.332 120.200 -0.003 0.000 2.418 315 E HA -0.159 4.190 4.350 -0.000 0.000 0.197 315 E C 1.044 177.666 176.600 0.037 0.000 1.026 315 E CA 0.673 57.086 56.400 0.022 0.000 0.862 315 E CB -0.057 29.663 29.700 0.035 0.000 0.799 315 E HN 0.203 nan 8.360 nan 0.000 0.518 316 K N 1.040 121.440 120.400 -0.001 0.000 2.057 316 K HA 0.028 4.347 4.320 -0.000 0.000 0.206 316 K C 1.984 178.616 176.600 0.053 0.000 1.050 316 K CA 0.770 57.059 56.287 0.004 0.000 0.935 316 K CB -0.219 32.166 32.500 -0.191 0.000 0.715 316 K HN 0.269 nan 8.250 nan 0.000 0.439 317 L N 1.224 122.445 121.223 -0.004 0.000 2.791 317 L HA 0.175 4.515 4.340 -0.000 0.000 0.239 317 L C 1.995 178.902 176.870 0.061 0.000 1.203 317 L CA -0.154 54.717 54.840 0.052 0.000 1.002 317 L CB 0.076 42.134 42.059 -0.001 0.000 1.295 317 L HN 0.119 nan 8.230 nan 0.000 0.504 318 K N 0.603 121.041 120.400 0.064 0.000 2.009 318 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 318 K C 1.860 178.506 176.600 0.077 0.000 1.049 318 K CA 1.662 57.986 56.287 0.060 0.000 0.929 318 K CB 0.097 32.633 32.500 0.060 0.000 0.714 318 K HN 0.178 nan 8.250 nan 0.000 0.440 319 V N 0.807 120.783 119.914 0.103 0.000 2.358 319 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 319 V C 2.220 178.384 176.094 0.116 0.000 1.047 319 V CA 2.212 64.582 62.300 0.116 0.000 1.035 319 V CB -0.615 31.287 31.823 0.132 0.000 0.658 319 V HN 0.463 nan 8.190 nan 0.000 0.452 320 T N -0.178 114.444 114.554 0.114 0.000 2.708 320 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 320 T C 2.083 176.822 174.700 0.065 0.000 1.037 320 T CA 1.602 63.759 62.100 0.095 0.000 1.146 320 T CB -0.238 68.699 68.868 0.114 0.000 0.865 320 T HN 0.428 nan 8.240 nan 0.000 0.435 321 R N 0.662 121.194 120.500 0.054 0.000 2.092 321 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 321 R C 2.668 178.990 176.300 0.038 0.000 1.119 321 R CA 1.060 57.178 56.100 0.031 0.000 0.970 321 R CB -0.226 30.086 30.300 0.019 0.000 0.864 321 R HN 0.473 nan 8.270 nan 0.000 0.440 322 Q N 0.641 120.478 119.800 0.062 0.000 2.119 322 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 322 Q C 1.954 178.015 176.000 0.102 0.000 0.972 322 Q CA 1.250 57.095 55.803 0.070 0.000 0.847 322 Q CB 0.243 29.033 28.738 0.086 0.000 0.903 322 Q HN 0.168 nan 8.270 nan 0.000 0.433 323 V N 0.909 120.914 119.914 0.151 0.000 2.453 323 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 323 V C 2.198 178.397 176.094 0.175 0.000 1.048 323 V CA 1.228 63.684 62.300 0.260 0.000 1.049 323 V CB -0.426 31.538 31.823 0.235 0.000 0.672 323 V HN 0.394 nan 8.190 nan 0.000 0.457 324 L N 0.409 121.669 121.223 0.062 0.000 2.093 324 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 324 L C 2.375 179.233 176.870 -0.020 0.000 1.085 324 L CA 2.079 56.918 54.840 -0.001 0.000 0.755 324 L CB -0.722 41.317 42.059 -0.033 0.000 0.904 324 L HN 0.229 nan 8.230 nan 0.000 0.435 325 K N -0.864 119.527 120.400 -0.015 0.000 2.057 325 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 325 K C 1.394 177.932 176.600 -0.104 0.000 1.050 325 K CA 1.766 58.025 56.287 -0.046 0.000 0.935 325 K CB -0.061 32.426 32.500 -0.022 0.000 0.715 325 K HN 0.374 nan 8.250 nan 0.000 0.439 326 D N -1.245 119.075 120.400 -0.133 0.000 2.333 326 D HA -0.044 4.595 4.640 -0.000 0.000 0.208 326 D C 0.670 176.621 176.300 -0.581 0.000 0.984 326 D CA 0.960 54.737 54.000 -0.371 0.000 0.873 326 D CB 0.309 40.824 40.800 -0.475 0.000 0.935 326 D HN 0.352 nan 8.370 nan 0.000 0.521 327 Y N -0.853 119.429 120.300 -0.030 0.000 2.459 327 Y HA 0.343 4.893 4.550 -0.000 0.000 0.271 327 Y C 1.438 177.264 175.900 -0.124 0.000 1.063 327 Y CA 0.057 58.130 58.100 -0.045 0.000 1.216 327 Y CB 0.989 39.351 38.460 -0.162 0.000 1.335 327 Y HN -0.019 nan 8.280 nan 0.000 0.550 328 G N 1.681 110.484 108.800 0.005 0.000 2.632 328 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.224 328 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.224 328 G C -0.813 174.047 174.900 -0.067 0.000 1.341 328 G CA -0.388 44.676 45.100 -0.060 0.000 0.880 328 G HN 0.247 nan 8.290 nan 0.000 0.566 329 N N 0.633 119.284 118.700 -0.081 0.000 2.415 329 N HA 0.454 5.193 4.740 -0.000 0.000 0.246 329 N C 0.855 176.341 175.510 -0.040 0.000 1.078 329 N CA -0.221 52.786 53.050 -0.073 0.000 0.942 329 N CB 0.166 38.609 38.487 -0.073 0.000 1.140 329 N HN 0.478 nan 8.380 nan 0.000 0.501 330 M N 2.395 121.963 119.600 -0.054 0.000 2.859 330 M HA 0.091 4.571 4.480 -0.000 0.000 0.297 330 M C 0.981 177.283 176.300 0.004 0.000 1.268 330 M CA -0.277 54.985 55.300 -0.063 0.000 1.003 330 M CB -0.345 32.120 32.600 -0.225 0.000 1.308 330 M HN 0.664 nan 8.290 nan 0.000 0.502 331 S N 1.098 116.835 115.700 0.062 0.000 3.938 331 S HA -0.315 4.155 4.470 -0.000 0.000 0.624 331 S C 1.508 176.062 174.600 -0.077 0.000 2.186 331 S CA 2.183 60.381 58.200 -0.004 0.000 4.144 331 S CB -1.264 61.912 63.200 -0.041 0.000 0.230 331 S HN 0.755 nan 8.310 nan 0.000 0.755 332 S N 1.602 117.232 115.700 -0.118 0.000 2.442 332 S HA 0.112 4.582 4.470 -0.000 0.000 0.236 332 S C 1.947 176.589 174.600 0.071 0.000 1.007 332 S CA 1.758 59.898 58.200 -0.101 0.000 0.965 332 S CB -0.926 62.220 63.200 -0.090 0.000 0.773 332 S HN 1.573 nan 8.310 nan 0.000 0.504 333 A N 1.674 124.581 122.820 0.145 0.000 2.067 333 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 333 A C 2.315 180.100 177.584 0.336 0.000 1.156 333 A CA 1.476 53.716 52.037 0.337 0.000 0.683 333 A CB -1.381 17.805 19.000 0.311 0.000 0.808 333 A HN 0.604 nan 8.150 nan 0.000 0.455 334 T N 0.731 115.347 114.554 0.103 0.000 2.665 334 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 334 T C 1.910 176.645 174.700 0.057 0.000 1.035 334 T CA 2.067 64.183 62.100 0.027 0.000 1.151 334 T CB -1.165 67.720 68.868 0.030 0.000 0.862 334 T HN 0.694 nan 8.240 nan 0.000 0.438 335 V N -0.690 119.168 119.914 -0.094 0.000 2.720 335 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 335 V C 2.053 177.959 176.094 -0.313 0.000 1.082 335 V CA 1.414 63.550 62.300 -0.273 0.000 1.101 335 V CB -1.481 30.046 31.823 -0.494 0.000 0.693 335 V HN 0.430 nan 8.190 nan 0.000 0.479 336 F N -0.740 119.274 119.950 0.107 0.000 2.416 336 F HA 0.234 4.761 4.527 -0.000 0.000 0.296 336 F C 2.071 177.912 175.800 0.068 0.000 1.099 336 F CA 1.051 59.088 58.000 0.062 0.000 1.427 336 F CB -0.443 38.566 39.000 0.016 0.000 1.079 336 F HN 0.067 nan 8.300 nan 0.000 0.536 337 F N 0.329 120.312 119.950 0.055 0.000 2.186 337 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 337 F C 2.167 177.975 175.800 0.015 0.000 1.090 337 F CA 1.029 59.004 58.000 -0.042 0.000 1.307 337 F CB -0.424 38.449 39.000 -0.211 0.000 1.019 337 F HN -0.114 nan 8.300 nan 0.000 0.489 338 I N -0.703 119.997 120.570 0.216 0.000 2.252 338 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 338 I C 2.511 178.701 176.117 0.122 0.000 1.102 338 I CA 1.161 62.548 61.300 0.144 0.000 1.385 338 I CB -0.405 37.647 38.000 0.086 0.000 1.064 338 I HN 0.165 nan 8.210 nan 0.000 0.414 339 M N 0.571 120.229 119.600 0.095 0.000 2.117 339 M HA -0.261 4.219 4.480 -0.000 0.000 0.262 339 M C 1.930 178.364 176.300 0.223 0.000 1.065 339 M CA 1.992 57.361 55.300 0.115 0.000 1.114 339 M CB -0.220 32.452 32.600 0.120 0.000 1.361 339 M HN 0.173 nan 8.290 nan 0.000 0.408 340 D N 0.057 120.553 120.400 0.161 0.000 2.084 340 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 340 D C 1.804 178.167 176.300 0.104 0.000 0.985 340 D CA 1.518 55.580 54.000 0.103 0.000 0.826 340 D CB -0.090 40.709 40.800 -0.001 0.000 0.978 340 D HN 0.356 nan 8.370 nan 0.000 0.456 341 E N -0.264 120.010 120.200 0.124 0.000 2.204 341 E HA -0.104 4.245 4.350 -0.000 0.000 0.194 341 E C 2.170 178.842 176.600 0.119 0.000 0.989 341 E CA 0.644 57.121 56.400 0.129 0.000 0.824 341 E CB -0.349 29.455 29.700 0.173 0.000 0.756 341 E HN 0.368 nan 8.360 nan 0.000 0.477 342 M N 0.276 119.959 119.600 0.138 0.000 2.099 342 M HA -0.186 4.293 4.480 -0.000 0.000 0.262 342 M C 1.940 178.305 176.300 0.109 0.000 1.067 342 M CA 2.068 57.449 55.300 0.135 0.000 1.124 342 M CB -0.072 32.623 32.600 0.157 0.000 1.353 342 M HN 0.061 nan 8.290 nan 0.000 0.410 343 R N 0.160 120.734 120.500 0.124 0.000 2.148 343 R HA -0.069 4.271 4.340 -0.000 0.000 0.227 343 R C 2.010 178.307 176.300 -0.004 0.000 1.103 343 R CA 1.648 57.754 56.100 0.009 0.000 0.983 343 R CB -0.934 29.322 30.300 -0.073 0.000 0.874 343 R HN 0.386 nan 8.270 nan 0.000 0.451 344 K N 0.825 121.243 120.400 0.029 0.000 2.025 344 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 344 K C 1.490 178.106 176.600 0.026 0.000 1.049 344 K CA 1.091 57.393 56.287 0.024 0.000 0.933 344 K CB 0.110 32.635 32.500 0.041 0.000 0.714 344 K HN -0.009 nan 8.250 nan 0.000 0.438 345 K N 0.534 120.960 120.400 0.043 0.000 2.148 345 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 345 K C 2.163 178.779 176.600 0.028 0.000 1.050 345 K CA 1.060 57.373 56.287 0.042 0.000 0.942 345 K CB -0.137 32.399 32.500 0.060 0.000 0.724 345 K HN 0.095 nan 8.250 nan 0.000 0.446 346 S N 1.617 117.328 115.700 0.017 0.000 2.383 346 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 346 S C 1.872 176.463 174.600 -0.014 0.000 1.026 346 S CA 0.772 58.970 58.200 -0.003 0.000 0.981 346 S CB -0.171 63.010 63.200 -0.031 0.000 0.818 346 S HN 0.162 nan 8.310 nan 0.000 0.472 347 L N 1.985 123.197 121.223 -0.019 0.000 2.056 347 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 347 L C 2.014 178.879 176.870 -0.008 0.000 1.078 347 L CA 1.754 56.581 54.840 -0.023 0.000 0.749 347 L CB -0.570 41.472 42.059 -0.027 0.000 0.901 347 L HN 0.215 nan 8.230 nan 0.000 0.433 348 E N -0.613 119.588 120.200 0.002 0.000 2.150 348 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 348 E C 1.159 177.765 176.600 0.010 0.000 0.985 348 E CA 0.932 57.337 56.400 0.008 0.000 0.814 348 E CB -0.102 29.608 29.700 0.017 0.000 0.752 348 E HN 0.508 nan 8.360 nan 0.000 0.466 349 N N -0.116 118.591 118.700 0.011 0.000 2.398 349 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 349 N C 0.639 176.154 175.510 0.008 0.000 1.122 349 N CA 0.803 53.861 53.050 0.013 0.000 0.866 349 N CB 1.025 39.524 38.487 0.020 0.000 0.970 349 N HN 0.218 nan 8.380 nan 0.000 0.462 350 G N 1.298 110.098 108.800 0.001 0.000 2.249 350 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 350 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 350 G C -0.071 174.826 174.900 -0.005 0.000 1.036 350 G CA 0.144 45.242 45.100 -0.004 0.000 0.824 350 G HN 0.397 nan 8.290 nan 0.000 0.504 351 Q N -0.990 118.806 119.800 -0.007 0.000 2.354 351 Q HA 0.618 4.958 4.340 -0.000 0.000 0.244 351 Q C 1.726 177.712 176.000 -0.022 0.000 0.969 351 Q CA 0.013 55.812 55.803 -0.008 0.000 0.885 351 Q CB 1.026 29.764 28.738 -0.000 0.000 1.241 351 Q HN 0.532 nan 8.270 nan 0.000 0.461 352 A N 1.670 124.480 122.820 -0.017 0.000 2.070 352 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 352 A C 0.962 178.517 177.584 -0.049 0.000 1.159 352 A CA 1.778 53.799 52.037 -0.026 0.000 0.656 352 A CB -0.285 18.708 19.000 -0.012 0.000 0.800 352 A HN 0.771 nan 8.150 nan 0.000 0.453 353 T N -5.890 108.626 114.554 -0.063 0.000 2.838 353 T HA 0.408 4.758 4.350 -0.000 0.000 0.292 353 T C 0.792 175.393 174.700 -0.166 0.000 1.113 353 T CA 0.316 62.349 62.100 -0.112 0.000 1.008 353 T CB 1.100 69.912 68.868 -0.094 0.000 1.259 353 T HN 0.305 nan 8.240 nan 0.000 0.520 354 T N -2.068 112.316 114.554 -0.282 0.000 3.035 354 T HA 0.206 4.556 4.350 -0.000 0.000 0.268 354 T C 1.363 175.878 174.700 -0.308 0.000 1.109 354 T CA 0.630 62.496 62.100 -0.390 0.000 1.119 354 T CB -0.545 67.841 68.868 -0.803 0.000 0.900 354 T HN 1.036 nan 8.240 nan 0.000 0.503 355 G N 1.066 109.631 108.800 -0.391 0.000 4.403 355 G HA2 0.455 4.415 3.960 -0.000 0.000 0.297 355 G HA3 0.455 4.415 3.960 -0.000 0.000 0.297 355 G C -0.194 174.553 174.900 -0.255 0.000 1.325 355 G CA -0.767 43.875 45.100 -0.763 0.000 1.378 355 G HN 0.458 nan 8.290 nan 0.000 0.595 356 E N -0.670 119.484 120.200 -0.077 0.000 2.586 356 E HA -0.290 4.060 4.350 -0.000 0.000 0.259 356 E C 1.581 178.214 176.600 0.055 0.000 1.107 356 E CA 0.678 57.100 56.400 0.036 0.000 0.754 356 E CB -1.304 28.466 29.700 0.116 0.000 1.335 356 E HN 1.334 nan 8.360 nan 0.000 0.411 357 G N -0.841 107.969 108.800 0.017 0.000 2.199 357 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 357 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 357 G C 0.316 175.261 174.900 0.075 0.000 0.982 357 G CA 0.511 45.630 45.100 0.033 0.000 0.632 357 G HN 0.255 nan 8.290 nan 0.000 0.529 358 L N 0.194 121.505 121.223 0.147 0.000 2.379 358 L HA 0.533 4.872 4.340 -0.000 0.000 0.269 358 L C 1.578 178.611 176.870 0.272 0.000 1.084 358 L CA -0.353 54.634 54.840 0.246 0.000 0.802 358 L CB 1.204 43.492 42.059 0.380 0.000 1.175 358 L HN 0.245 nan 8.230 nan 0.000 0.448 359 E N 1.318 121.636 120.200 0.196 0.000 2.042 359 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 359 E C -0.404 176.197 176.600 0.002 0.000 0.974 359 E CA 0.645 57.039 56.400 -0.010 0.000 0.806 359 E CB 0.206 29.775 29.700 -0.217 0.000 0.769 359 E HN 0.498 nan 8.360 nan 0.000 0.451 360 W N -0.313 121.117 121.300 0.217 0.000 2.516 360 W HA 0.600 5.260 4.660 -0.000 0.000 0.343 360 W C 0.311 176.553 176.519 -0.462 0.000 1.094 360 W CA -0.437 56.931 57.345 0.038 0.000 1.250 360 W CB 1.632 31.142 29.460 0.082 0.000 1.308 360 W HN 0.085 nan 8.180 nan 0.000 0.588 361 G N -0.168 108.270 108.800 -0.604 0.000 2.687 361 G HA2 0.601 4.560 3.960 -0.000 0.000 0.291 361 G HA3 0.601 4.560 3.960 -0.000 0.000 0.291 361 G C -2.247 172.273 174.900 -0.635 0.000 1.420 361 G CA -0.809 43.448 45.100 -1.405 0.000 0.796 361 G HN 0.526 nan 8.290 nan 0.000 0.485 362 V N -0.105 119.361 119.914 -0.748 0.000 2.808 362 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 362 V C -1.315 174.378 176.094 -0.668 0.000 1.099 362 V CA -0.839 61.060 62.300 -0.669 0.000 0.920 362 V CB 1.695 33.019 31.823 -0.832 0.000 1.014 362 V HN 0.868 nan 8.190 nan 0.000 0.425 363 L N 6.407 127.251 121.223 -0.631 0.000 2.313 363 L HA 0.711 5.051 4.340 -0.000 0.000 0.283 363 L C -1.588 174.911 176.870 -0.619 0.000 1.013 363 L CA -0.206 54.345 54.840 -0.481 0.000 0.816 363 L CB 1.426 43.268 42.059 -0.362 0.000 1.236 363 L HN 0.654 nan 8.230 nan 0.000 0.419 364 F N 2.890 122.626 119.950 -0.357 0.000 2.507 364 F HA 0.663 5.190 4.527 -0.000 0.000 0.325 364 F C 0.659 176.044 175.800 -0.691 0.000 1.116 364 F CA -0.708 56.990 58.000 -0.504 0.000 0.930 364 F CB 2.215 40.886 39.000 -0.548 0.000 1.146 364 F HN 0.502 nan 8.300 nan 0.000 0.447 365 G N 3.219 111.799 108.800 -0.367 0.000 2.470 365 G HA2 0.661 4.621 3.960 -0.000 0.000 0.320 365 G HA3 0.661 4.621 3.960 -0.000 0.000 0.320 365 G C -1.790 172.944 174.900 -0.277 0.000 1.245 365 G CA -0.351 44.541 45.100 -0.347 0.000 0.935 365 G HN 0.331 nan 8.290 nan 0.000 0.476 366 F N 0.908 120.922 119.950 0.107 0.000 2.540 366 F HA 0.871 5.398 4.527 -0.000 0.000 0.317 366 F C 0.671 176.532 175.800 0.102 0.000 1.104 366 F CA -0.828 57.237 58.000 0.108 0.000 0.913 366 F CB 2.474 41.547 39.000 0.121 0.000 1.170 366 F HN 0.846 nan 8.300 nan 0.000 0.450 367 G N 1.309 110.322 108.800 0.354 0.000 2.428 367 G HA2 0.472 4.432 3.960 -0.000 0.000 0.305 367 G HA3 0.472 4.432 3.960 -0.000 0.000 0.305 367 G C -3.367 171.698 174.900 0.276 0.000 1.260 367 G CA -1.181 44.118 45.100 0.331 0.000 0.853 367 G HN 0.226 nan 8.290 nan 0.000 0.480 368 P HA 0.280 nan 4.420 nan 0.000 0.258 368 P C 0.774 178.130 177.300 0.092 0.000 1.172 368 P CA 2.141 65.361 63.100 0.200 0.000 0.762 368 P CB 0.820 32.680 31.700 0.267 0.000 0.764 369 G N 3.267 112.081 108.800 0.023 0.000 4.386 369 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.185 369 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.185 369 G C -0.212 174.683 174.900 -0.008 0.000 1.725 369 G CA -0.476 44.616 45.100 -0.014 0.000 0.941 369 G HN 0.432 nan 8.290 nan 0.000 0.315 370 I N 3.169 123.724 120.570 -0.026 0.000 2.533 370 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 370 I C 0.070 176.153 176.117 -0.057 0.000 1.109 370 I CA 0.294 61.577 61.300 -0.029 0.000 1.412 370 I CB 1.323 39.304 38.000 -0.031 0.000 1.396 370 I HN 0.091 nan 8.210 nan 0.000 0.543 371 T N 6.227 120.717 114.554 -0.106 0.000 2.829 371 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 371 T C -0.187 174.469 174.700 -0.073 0.000 0.990 371 T CA -0.440 61.516 62.100 -0.240 0.000 1.028 371 T CB 1.640 70.053 68.868 -0.757 0.000 0.951 371 T HN 0.211 nan 8.240 nan 0.000 0.460 372 V N 3.903 123.806 119.914 -0.018 0.000 2.444 372 V HA 0.361 4.480 4.120 -0.000 0.000 0.294 372 V C -0.149 175.983 176.094 0.063 0.000 1.022 372 V CA -0.853 61.538 62.300 0.151 0.000 0.850 372 V CB 1.748 33.704 31.823 0.221 0.000 0.992 372 V HN 0.793 nan 8.190 nan 0.000 0.426 373 E N 2.662 122.897 120.200 0.059 0.000 2.156 373 E HA 0.447 4.797 4.350 -0.000 0.000 0.279 373 E C -0.678 175.898 176.600 -0.040 0.000 0.965 373 E CA -0.312 56.076 56.400 -0.020 0.000 0.789 373 E CB 2.073 31.754 29.700 -0.032 0.000 1.098 373 E HN 0.602 nan 8.360 nan 0.000 0.397 374 T N 2.143 116.623 114.554 -0.123 0.000 2.809 374 T HA 0.328 4.678 4.350 -0.000 0.000 0.296 374 T C -0.191 174.287 174.700 -0.369 0.000 1.015 374 T CA -0.514 61.386 62.100 -0.335 0.000 0.954 374 T CB 0.940 69.665 68.868 -0.238 0.000 0.950 374 T HN 0.075 nan 8.240 nan 0.000 0.450 375 V N 4.232 123.878 119.914 -0.447 0.000 2.384 375 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 375 V C 0.194 176.055 176.094 -0.387 0.000 1.020 375 V CA -0.871 61.225 62.300 -0.340 0.000 0.850 375 V CB 1.680 33.352 31.823 -0.251 0.000 0.987 375 V HN 0.670 nan 8.190 nan 0.000 0.436 376 V N 7.020 126.727 119.914 -0.345 0.000 2.461 376 V HA 0.395 4.514 4.120 -0.000 0.000 0.275 376 V C 0.071 176.105 176.094 -0.100 0.000 1.047 376 V CA -0.109 62.004 62.300 -0.310 0.000 0.955 376 V CB 1.174 32.716 31.823 -0.468 0.000 0.988 376 V HN 0.615 nan 8.190 nan 0.000 0.471 377 L N 5.352 126.549 121.223 -0.044 0.000 2.333 377 L HA 0.712 5.052 4.340 -0.000 0.000 0.269 377 L C -0.061 176.956 176.870 0.245 0.000 1.010 377 L CA -0.743 54.148 54.840 0.085 0.000 0.818 377 L CB 2.008 44.087 42.059 0.035 0.000 1.306 377 L HN 0.528 nan 8.230 nan 0.000 0.430 378 R N 0.738 121.421 120.500 0.306 0.000 2.561 378 R HA 0.469 4.809 4.340 -0.000 0.000 0.297 378 R C -0.434 176.079 176.300 0.355 0.000 0.969 378 R CA -0.376 55.822 56.100 0.163 0.000 0.879 378 R CB 1.959 32.169 30.300 -0.150 0.000 1.178 378 R HN 0.852 nan 8.270 nan 0.000 0.445 379 S N 2.032 117.954 115.700 0.370 0.000 2.634 379 S HA 0.445 4.915 4.470 -0.000 0.000 0.261 379 S C 0.242 174.799 174.600 -0.071 0.000 1.271 379 S CA -0.662 57.626 58.200 0.146 0.000 0.985 379 S CB 1.382 64.582 63.200 0.000 0.000 0.968 379 S HN 0.445 nan 8.310 nan 0.000 0.568 380 V N -2.820 116.971 119.914 -0.205 0.000 2.715 380 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 380 V C -3.143 172.857 176.094 -0.158 0.000 1.054 380 V CA -2.922 59.277 62.300 -0.167 0.000 0.928 380 V CB 0.838 32.555 31.823 -0.178 0.000 1.007 380 V HN 0.717 nan 8.190 nan 0.000 0.437 381 P HA 0.307 nan 4.420 nan 0.000 0.268 381 P C -0.791 176.453 177.300 -0.094 0.000 1.205 381 P CA 0.115 63.160 63.100 -0.091 0.000 0.771 381 P CB 0.927 32.587 31.700 -0.066 0.000 0.858 382 V N 4.963 124.826 119.914 -0.085 0.000 2.495 382 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 382 V C 0.638 176.700 176.094 -0.054 0.000 1.031 382 V CA -0.566 61.687 62.300 -0.078 0.000 0.871 382 V CB 1.522 33.292 31.823 -0.089 0.000 0.988 382 V HN 0.408 nan 8.190 nan 0.000 0.432 383 I N 0.000 120.542 120.570 -0.046 0.000 2.984 383 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 383 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 383 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 383 I HN 0.000 nan 8.210 nan 0.000 0.494