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 2g0a_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.348 177.584 -0.394 0.000 1.274 7 A CA 0.000 51.897 52.037 -0.233 0.000 0.836 7 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 8 V N 3.609 123.248 119.914 -0.459 0.000 2.394 8 V HA 0.564 4.687 4.120 0.004 0.000 0.282 8 V C -0.626 175.117 176.094 -0.585 0.000 1.031 8 V CA -0.417 61.634 62.300 -0.415 0.000 0.881 8 V CB 1.282 32.946 31.823 -0.264 0.000 0.982 8 V HN 0.823 nan 8.190 nan 0.000 0.451 9 H N 5.682 124.679 119.070 -0.121 0.000 2.906 9 H HA 0.380 4.938 4.556 0.004 0.000 0.324 9 H C 0.476 175.699 175.328 -0.175 0.000 0.973 9 H CA -0.586 55.392 56.048 -0.118 0.000 1.321 9 H CB 1.927 31.646 29.762 -0.073 0.000 1.535 9 H HN 0.494 nan 8.280 nan 0.000 0.518 10 L N 0.799 121.945 121.223 -0.128 0.000 2.275 10 L HA -0.023 4.319 4.340 0.004 0.000 0.215 10 L C 1.466 178.286 176.870 -0.084 0.000 1.119 10 L CA 1.006 55.669 54.840 -0.294 0.000 0.790 10 L CB -0.139 41.715 42.059 -0.342 0.000 0.919 10 L HN 0.263 nan 8.230 nan 0.000 0.443 15 E N -0.258 120.039 120.200 0.161 0.000 2.150 15 E HA 0.008 4.360 4.350 0.004 0.000 0.193 15 E C 0.966 177.587 176.600 0.035 0.000 0.985 15 E CA 1.003 57.461 56.400 0.098 0.000 0.814 15 E CB -0.393 29.368 29.700 0.102 0.000 0.752 15 E HN 0.332 nan 8.360 nan 0.000 0.466 16 F N 0.679 120.636 119.950 0.013 0.000 2.780 16 F HA 0.012 4.542 4.527 0.005 0.000 0.299 16 F C 1.739 177.543 175.800 0.007 0.000 1.146 16 F CA 0.503 58.508 58.000 0.008 0.000 1.428 16 F CB 0.331 39.339 39.000 0.012 0.000 1.115 16 F HN -0.055 nan 8.300 nan 0.000 0.583 17 Q N 0.095 119.985 119.800 0.149 0.000 2.356 17 Q HA 0.050 4.393 4.340 0.004 0.000 0.205 17 Q C 0.694 176.718 176.000 0.041 0.000 0.901 17 Q CA 0.114 55.970 55.803 0.089 0.000 0.938 17 Q CB -0.078 28.706 28.738 0.076 0.000 1.081 17 Q HN 0.286 nan 8.270 nan 0.000 0.517 18 K N 1.667 122.078 120.400 0.017 0.000 2.527 18 K HA -0.026 4.297 4.320 0.004 0.000 0.278 18 K C 1.157 177.749 176.600 -0.014 0.000 0.981 18 K CA 0.409 56.692 56.287 -0.006 0.000 1.009 18 K CB 0.576 33.058 32.500 -0.030 0.000 0.895 18 K HN 0.121 nan 8.250 nan 0.000 0.493 19 S N 0.769 116.462 115.700 -0.011 0.000 2.507 19 S HA -0.125 4.347 4.470 0.004 0.000 0.235 19 S C 1.603 176.186 174.600 -0.028 0.000 0.988 19 S CA 1.205 59.398 58.200 -0.013 0.000 0.944 19 S CB -0.129 63.066 63.200 -0.009 0.000 0.762 19 S HN 0.660 nan 8.310 nan 0.000 0.526 20 S N 0.535 116.210 115.700 -0.041 0.000 2.522 20 S HA 0.160 4.632 4.470 0.004 0.000 0.227 20 S C 0.524 175.070 174.600 -0.089 0.000 0.986 20 S CA -0.164 57.999 58.200 -0.061 0.000 0.929 20 S CB -0.545 62.620 63.200 -0.057 0.000 0.769 20 S HN 0.298 nan 8.310 nan 0.000 0.529 21 V N 4.075 123.936 119.914 -0.089 0.000 2.405 21 V HA 0.390 4.512 4.120 0.004 0.000 0.264 21 V C -0.053 176.010 176.094 -0.052 0.000 1.048 21 V CA -0.267 61.966 62.300 -0.112 0.000 0.966 21 V CB 0.061 31.802 31.823 -0.137 0.000 1.015 21 V HN 0.377 nan 8.190 nan 0.000 0.477 22 R N 6.118 126.587 120.500 -0.052 0.000 2.439 22 R HA 0.652 4.995 4.340 0.004 0.000 0.310 22 R C -1.027 175.285 176.300 0.020 0.000 0.955 22 R CA -0.521 55.574 56.100 -0.009 0.000 0.853 22 R CB 2.108 32.399 30.300 -0.015 0.000 1.171 22 R HN 0.587 nan 8.270 nan 0.000 0.449 23 I N 2.435 123.033 120.570 0.048 0.000 2.497 23 I HA 0.181 4.353 4.170 0.004 0.000 0.284 23 I C 1.308 177.464 176.117 0.064 0.000 1.060 23 I CA -0.436 60.907 61.300 0.072 0.000 1.071 23 I CB 2.483 40.549 38.000 0.111 0.000 1.216 23 I HN 0.488 nan 8.210 nan 0.000 0.442 24 K N 3.763 124.201 120.400 0.063 0.000 2.026 24 K HA -0.080 4.243 4.320 0.004 0.000 0.208 24 K C 0.754 177.382 176.600 0.048 0.000 1.048 24 K CA 1.459 57.778 56.287 0.052 0.000 0.929 24 K CB 0.209 32.741 32.500 0.054 0.000 0.713 24 K HN 0.498 nan 8.250 nan 0.000 0.439 25 N N 0.131 118.862 118.700 0.053 0.000 2.841 25 N HA 0.163 4.905 4.740 0.004 0.000 0.257 25 N C -2.328 173.211 175.510 0.048 0.000 1.396 25 N CA -1.881 51.196 53.050 0.045 0.000 0.823 25 N CB 1.529 40.040 38.487 0.040 0.000 1.162 25 N HN -0.014 nan 8.380 nan 0.000 0.503 26 P HA -0.054 nan 4.420 nan 0.000 0.217 26 P C 1.143 178.457 177.300 0.022 0.000 1.150 26 P CA 1.147 64.274 63.100 0.044 0.000 0.832 26 P CB 0.349 32.076 31.700 0.045 0.000 0.787 27 T N 0.132 114.700 114.554 0.022 0.000 2.746 27 T HA -0.156 4.197 4.350 0.004 0.000 0.267 27 T C 1.992 176.699 174.700 0.012 0.000 1.039 27 T CA 1.631 63.739 62.100 0.014 0.000 1.142 27 T CB -0.439 68.440 68.868 0.018 0.000 0.866 27 T HN 0.068 nan 8.240 nan 0.000 0.444 28 R N 1.247 121.760 120.500 0.023 0.000 2.073 28 R HA -0.029 4.313 4.340 0.004 0.000 0.234 28 R C 2.188 178.507 176.300 0.032 0.000 1.134 28 R CA 1.418 57.535 56.100 0.029 0.000 0.952 28 R CB -1.152 29.169 30.300 0.035 0.000 0.850 28 R HN 0.253 nan 8.270 nan 0.000 0.433 29 V N 1.263 121.200 119.914 0.038 0.000 2.332 29 V HA -0.244 3.878 4.120 0.004 0.000 0.248 29 V C 2.126 178.219 176.094 -0.002 0.000 1.055 29 V CA 2.335 64.662 62.300 0.045 0.000 1.038 29 V CB -0.546 31.328 31.823 0.085 0.000 0.651 29 V HN 0.450 nan 8.190 nan 0.000 0.450 30 E N -0.241 119.937 120.200 -0.037 0.000 2.085 30 E HA -0.292 4.060 4.350 0.004 0.000 0.194 30 E C 2.289 178.844 176.600 -0.075 0.000 0.994 30 E CA 1.504 57.850 56.400 -0.088 0.000 0.801 30 E CB -0.176 29.467 29.700 -0.095 0.000 0.743 30 E HN 0.707 nan 8.360 nan 0.000 0.453 31 E N 0.849 121.028 120.200 -0.034 0.000 2.085 31 E HA -0.218 4.135 4.350 0.004 0.000 0.194 31 E C 2.087 178.682 176.600 -0.009 0.000 0.994 31 E CA 1.039 57.429 56.400 -0.016 0.000 0.801 31 E CB -0.044 29.667 29.700 0.018 0.000 0.743 31 E HN 0.241 nan 8.360 nan 0.000 0.453 32 I N 0.769 121.354 120.570 0.025 0.000 2.202 32 I HA -0.269 3.904 4.170 0.004 0.000 0.242 32 I C 2.464 178.544 176.117 -0.061 0.000 1.091 32 I CA 0.911 62.241 61.300 0.050 0.000 1.368 32 I CB -0.222 37.835 38.000 0.094 0.000 1.058 32 I HN 0.183 nan 8.210 nan 0.000 0.410 33 I N 0.176 120.717 120.570 -0.048 0.000 2.264 33 I HA -0.375 3.797 4.170 0.004 0.000 0.248 33 I C 2.872 178.912 176.117 -0.129 0.000 1.111 33 I CA 1.137 62.396 61.300 -0.067 0.000 1.382 33 I CB -0.417 37.545 38.000 -0.063 0.000 1.060 33 I HN 0.496 nan 8.210 nan 0.000 0.418 34 C N 1.351 120.562 119.300 -0.149 0.000 2.413 34 C HA -0.140 4.323 4.460 0.004 0.000 0.276 34 C C 3.013 177.857 174.990 -0.244 0.000 1.236 34 C CA 1.370 60.288 59.018 -0.167 0.000 1.735 34 C CB -1.582 26.075 27.740 -0.139 0.000 2.031 34 C HN 0.632 nan 8.230 nan 0.000 0.474 35 G N 0.414 108.948 108.800 -0.444 0.000 2.440 35 G HA2 -0.149 3.813 3.960 0.004 0.000 0.218 35 G HA3 -0.149 3.813 3.960 0.004 0.000 0.218 35 G C 1.631 176.182 174.900 -0.580 0.000 1.154 35 G CA 1.077 45.605 45.100 -0.952 0.000 0.767 35 G HN 0.611 nan 8.290 nan 0.000 0.552 36 L N -0.111 120.898 121.223 -0.356 0.000 2.042 36 L HA -0.077 4.266 4.340 0.004 0.000 0.210 36 L C 2.849 179.658 176.870 -0.100 0.000 1.076 36 L CA 0.897 55.656 54.840 -0.135 0.000 0.749 36 L CB -0.352 41.673 42.059 -0.057 0.000 0.893 36 L HN 0.223 nan 8.230 nan 0.000 0.432 37 I N -0.556 119.945 120.570 -0.116 0.000 2.286 37 I HA -0.236 3.937 4.170 0.004 0.000 0.245 37 I C 2.521 178.593 176.117 -0.076 0.000 1.104 37 I CA 1.081 62.330 61.300 -0.085 0.000 1.397 37 I CB -0.216 37.732 38.000 -0.087 0.000 1.072 37 I HN 0.167 nan 8.210 nan 0.000 0.417 38 K N 0.771 121.114 120.400 -0.094 0.000 2.063 38 K HA -0.142 4.180 4.320 0.004 0.000 0.208 38 K C 2.126 178.705 176.600 -0.036 0.000 1.048 38 K CA 1.643 57.892 56.287 -0.062 0.000 0.928 38 K CB -0.534 31.928 32.500 -0.064 0.000 0.713 38 K HN 0.443 nan 8.250 nan 0.000 0.442 39 G N 0.731 109.510 108.800 -0.036 0.000 2.448 39 G HA2 0.109 4.071 3.960 0.004 0.000 0.218 39 G HA3 0.109 4.071 3.960 0.004 0.000 0.218 39 G C 0.728 175.626 174.900 -0.003 0.000 1.135 39 G CA 0.546 45.646 45.100 -0.000 0.000 0.784 39 G HN 0.551 nan 8.290 nan 0.000 0.543 40 G N -0.711 108.076 108.800 -0.021 0.000 2.698 40 G HA2 0.140 4.103 3.960 0.004 0.000 0.233 40 G HA3 0.140 4.103 3.960 0.004 0.000 0.233 40 G C 1.218 176.107 174.900 -0.018 0.000 1.352 40 G CA 0.714 45.798 45.100 -0.026 0.000 0.879 40 G HN 1.198 nan 8.290 nan 0.000 0.567 41 A N -0.835 121.974 122.820 -0.019 0.000 1.917 41 A HA 0.194 4.517 4.320 0.004 0.000 0.219 41 A C 3.061 180.662 177.584 0.029 0.000 1.182 41 A CA 3.776 55.817 52.037 0.008 0.000 0.633 41 A CB -1.081 17.956 19.000 0.061 0.000 0.819 41 A HN 2.490 nan 8.150 nan 0.000 0.448 42 A N -0.825 122.012 122.820 0.028 0.000 2.024 42 A HA -0.158 4.164 4.320 0.004 0.000 0.220 42 A C 2.011 179.612 177.584 0.027 0.000 1.164 42 A CA 1.939 53.992 52.037 0.027 0.000 0.643 42 A CB -0.298 18.716 19.000 0.022 0.000 0.806 42 A HN 0.552 nan 8.150 nan 0.000 0.451 43 K N -1.757 118.661 120.400 0.030 0.000 2.358 43 K HA 0.296 4.619 4.320 0.004 0.000 0.200 43 K C -0.347 176.283 176.600 0.050 0.000 1.030 43 K CA -0.371 55.940 56.287 0.039 0.000 1.097 43 K CB 0.265 32.793 32.500 0.047 0.000 0.862 43 K HN 0.357 nan 8.250 nan 0.000 0.534 44 L N 2.079 123.330 121.223 0.046 0.000 2.334 44 L HA 0.202 4.544 4.340 0.004 0.000 0.277 44 L C -0.619 176.298 176.870 0.078 0.000 1.075 44 L CA 0.166 55.041 54.840 0.058 0.000 0.804 44 L CB 0.951 43.033 42.059 0.038 0.000 1.174 44 L HN 0.120 nan 8.230 nan 0.000 0.438 45 Q N 3.929 123.794 119.800 0.109 0.000 2.456 45 Q HA 0.619 4.962 4.340 0.004 0.000 0.284 45 Q C -1.727 174.386 176.000 0.187 0.000 1.061 45 Q CA -1.004 54.891 55.803 0.153 0.000 0.799 45 Q CB 2.102 30.951 28.738 0.185 0.000 1.445 45 Q HN 0.414 nan 8.270 nan 0.000 0.411 46 I N 1.939 122.649 120.570 0.233 0.000 2.493 46 I HA 0.523 4.696 4.170 0.004 0.000 0.298 46 I C -0.359 175.982 176.117 0.374 0.000 0.998 46 I CA -0.999 60.462 61.300 0.270 0.000 1.137 46 I CB 1.352 39.493 38.000 0.235 0.000 1.310 46 I HN 0.699 nan 8.210 nan 0.000 0.445 47 I N 3.816 124.613 120.570 0.379 0.000 2.499 47 I HA 0.424 4.596 4.170 0.004 0.000 0.288 47 I C -0.269 176.092 176.117 0.408 0.000 1.048 47 I CA -0.248 61.332 61.300 0.468 0.000 1.062 47 I CB 2.374 40.631 38.000 0.428 0.000 1.238 47 I HN 0.526 nan 8.210 nan 0.000 0.426 48 T N 3.599 118.408 114.554 0.424 0.000 3.041 48 T HA 0.219 4.571 4.350 0.004 0.000 0.321 48 T C -1.079 173.803 174.700 0.304 0.000 1.184 48 T CA -0.506 61.795 62.100 0.335 0.000 1.050 48 T CB 1.848 70.910 68.868 0.322 0.000 1.159 48 T HN 0.558 nan 8.240 nan 0.000 0.469 49 D N 1.447 121.984 120.400 0.230 0.000 2.384 49 D HA 0.336 4.979 4.640 0.004 0.000 0.244 49 D C 0.243 176.663 176.300 0.200 0.000 1.251 49 D CA -0.477 53.630 54.000 0.179 0.000 0.961 49 D CB 0.780 41.648 40.800 0.114 0.000 1.116 49 D HN 0.412 nan 8.370 nan 0.000 0.484 50 F N 0.176 120.137 119.950 0.019 0.000 2.534 50 F HA 0.155 4.685 4.527 0.004 0.000 0.274 50 F C 0.898 176.670 175.800 -0.047 0.000 0.917 50 F CA -0.020 57.975 58.000 -0.009 0.000 1.145 50 F CB -0.116 38.871 39.000 -0.022 0.000 1.145 50 F HN 0.176 nan 8.300 nan 0.000 0.746 54 L N 2.300 123.230 121.223 -0.488 0.000 2.416 54 L HA 0.357 4.699 4.340 0.004 0.000 0.216 54 L C 1.146 177.688 176.870 -0.547 0.000 1.098 54 L CA 0.366 54.921 54.840 -0.475 0.000 0.840 54 L CB 0.069 41.979 42.059 -0.248 0.000 0.981 54 L HN 0.327 nan 8.230 nan 0.000 0.462 55 S N -0.208 115.062 115.700 -0.716 0.000 2.651 55 S HA 0.487 4.959 4.470 0.004 0.000 0.291 55 S C 0.029 174.407 174.600 -0.371 0.000 1.141 55 S CA -0.868 56.992 58.200 -0.565 0.000 1.027 55 S CB 1.622 64.419 63.200 -0.672 0.000 1.043 55 S HN 0.082 nan 8.310 nan 0.000 0.530 56 R N 0.420 120.765 120.500 -0.258 0.000 2.490 56 R HA 0.267 4.609 4.340 0.004 0.000 0.280 56 R C 0.376 176.633 176.300 -0.071 0.000 1.077 56 R CA -0.297 55.718 56.100 -0.142 0.000 1.065 56 R CB 0.301 30.545 30.300 -0.093 0.000 1.003 56 R HN 0.808 nan 8.270 nan 0.000 0.470 57 F N 1.090 120.958 119.950 -0.137 0.000 2.234 57 F HA -0.021 4.509 4.527 0.005 0.000 0.296 57 F C 0.469 176.240 175.800 -0.048 0.000 1.089 57 F CA 0.652 58.596 58.000 -0.093 0.000 1.343 57 F CB 0.482 39.435 39.000 -0.078 0.000 1.040 57 F HN 0.492 nan 8.300 nan 0.000 0.498 58 S N -2.009 113.744 115.700 0.087 0.000 2.550 58 S HA 0.337 4.810 4.470 0.004 0.000 0.270 58 S C -0.667 174.026 174.600 0.155 0.000 1.145 58 S CA -0.696 57.524 58.200 0.033 0.000 0.852 58 S CB 1.663 64.897 63.200 0.058 0.000 1.119 58 S HN 0.215 nan 8.310 nan 0.000 0.465 59 Y N 2.240 122.516 120.300 -0.041 0.000 2.917 59 Y HA 0.447 5.000 4.550 0.004 0.000 0.177 59 Y C -0.276 175.617 175.900 -0.012 0.000 0.935 59 Y CA 0.886 58.972 58.100 -0.023 0.000 1.653 59 Y CB 0.035 38.475 38.460 -0.032 0.000 1.223 59 Y HN 0.925 nan 8.280 nan 0.000 0.443 60 N N 0.047 118.667 118.700 -0.134 0.000 2.751 60 N HA 0.289 5.032 4.740 0.004 0.000 0.238 60 N C -0.761 174.682 175.510 -0.111 0.000 1.351 60 N CA -0.132 52.766 53.050 -0.253 0.000 0.751 60 N CB 0.537 38.698 38.487 -0.544 0.000 1.342 60 N HN 0.447 nan 8.380 nan 0.000 0.540 61 G N 0.723 109.485 108.800 -0.063 0.000 4.126 61 G HA2 0.269 4.232 3.960 0.004 0.000 0.282 61 G HA3 0.269 4.232 3.960 0.004 0.000 0.282 61 G C -0.308 174.580 174.900 -0.020 0.000 1.221 61 G CA -0.423 44.647 45.100 -0.050 0.000 1.527 61 G HN 0.357 nan 8.290 nan 0.000 0.612 62 K N -0.034 120.366 120.400 0.000 0.000 2.340 62 K HA 0.502 4.825 4.320 0.004 0.000 0.244 62 K C -0.419 176.156 176.600 -0.041 0.000 0.973 62 K CA -1.216 55.064 56.287 -0.012 0.000 0.828 62 K CB 1.967 34.462 32.500 -0.009 0.000 1.226 62 K HN 0.168 nan 8.250 nan 0.000 0.437 63 R N 1.411 121.844 120.500 -0.112 0.000 2.370 63 R HA 0.139 4.481 4.340 0.004 0.000 0.309 63 R C -1.053 175.127 176.300 -0.201 0.000 1.059 63 R CA 0.053 56.010 56.100 -0.239 0.000 0.981 63 R CB -0.227 29.923 30.300 -0.250 0.000 0.972 63 R HN 0.512 nan 8.270 nan 0.000 0.437 64 C N 7.233 126.388 119.300 -0.241 0.000 2.459 64 C HA 0.520 4.983 4.460 0.004 0.000 0.374 64 C C -1.838 173.044 174.990 -0.181 0.000 1.241 64 C CA -1.058 57.856 59.018 -0.172 0.000 2.352 64 C CB 0.870 28.518 27.740 -0.153 0.000 2.490 64 C HN 0.745 nan 8.230 nan 0.000 0.583 65 P HA 0.238 nan 4.420 nan 0.000 0.279 65 P C -0.157 177.096 177.300 -0.078 0.000 1.239 65 P CA 0.162 63.205 63.100 -0.096 0.000 0.789 65 P CB 0.617 32.279 31.700 -0.064 0.000 0.933 66 T N -0.725 113.795 114.554 -0.057 0.000 2.766 66 T HA 0.064 4.416 4.350 0.004 0.000 0.295 66 T C 1.460 176.177 174.700 0.028 0.000 1.024 66 T CA -0.375 61.721 62.100 -0.008 0.000 1.018 66 T CB -0.346 68.514 68.868 -0.015 0.000 1.002 66 T HN 0.451 nan 8.240 nan 0.000 0.532 67 C N 0.622 119.964 119.300 0.071 0.000 2.391 67 C HA -0.134 4.329 4.460 0.004 0.000 0.276 67 C C 2.603 177.601 174.990 0.013 0.000 1.217 67 C CA 1.205 60.241 59.018 0.031 0.000 1.766 67 C CB -1.886 25.853 27.740 -0.003 0.000 2.046 67 C HN 1.006 nan 8.230 nan 0.000 0.475 68 H N 0.785 119.821 119.070 -0.056 0.000 2.353 68 H HA -0.092 4.468 4.556 0.005 0.000 0.300 68 H C 1.977 177.273 175.328 -0.054 0.000 1.090 68 H CA 1.899 57.909 56.048 -0.064 0.000 1.327 68 H CB -0.513 29.169 29.762 -0.135 0.000 1.383 68 H HN 0.624 nan 8.280 nan 0.000 0.508 69 N N 0.007 118.765 118.700 0.097 0.000 2.205 69 N HA -0.122 4.621 4.740 0.004 0.000 0.186 69 N C 2.101 177.614 175.510 0.005 0.000 1.015 69 N CA 0.853 53.927 53.050 0.040 0.000 0.862 69 N CB 0.063 38.543 38.487 -0.011 0.000 0.986 69 N HN 0.300 nan 8.380 nan 0.000 0.429 70 I N 0.886 121.449 120.570 -0.012 0.000 2.208 70 I HA -0.253 3.919 4.170 0.004 0.000 0.245 70 I C 1.755 177.853 176.117 -0.032 0.000 1.097 70 I CA 0.846 62.130 61.300 -0.027 0.000 1.363 70 I CB -0.140 37.841 38.000 -0.033 0.000 1.051 70 I HN 0.182 nan 8.210 nan 0.000 0.413 71 I N 0.208 120.747 120.570 -0.051 0.000 2.277 71 I HA -0.205 3.967 4.170 0.004 0.000 0.243 71 I C 2.129 178.230 176.117 -0.028 0.000 1.094 71 I CA 1.315 62.581 61.300 -0.057 0.000 1.393 71 I CB -1.540 36.394 38.000 -0.111 0.000 1.078 71 I HN 0.203 nan 8.210 nan 0.000 0.417 72 D N 1.579 121.975 120.400 -0.007 0.000 2.157 72 D HA -0.219 4.424 4.640 0.004 0.000 0.191 72 D C 1.584 177.894 176.300 0.017 0.000 1.004 72 D CA 1.422 55.443 54.000 0.035 0.000 0.854 72 D CB -0.356 40.491 40.800 0.079 0.000 0.936 72 D HN 0.319 nan 8.370 nan 0.000 0.446 73 N N -0.204 118.498 118.700 0.004 0.000 2.280 73 N HA 0.021 4.764 4.740 0.004 0.000 0.192 73 N C 0.518 176.024 175.510 -0.007 0.000 1.109 73 N CA -0.020 53.028 53.050 -0.003 0.000 0.855 73 N CB 0.066 38.547 38.487 -0.011 0.000 0.974 73 N HN 0.365 nan 8.380 nan 0.000 0.482 74 C N 0.963 120.258 119.300 -0.009 0.000 2.470 74 C HA 0.323 4.785 4.460 0.004 0.000 0.350 74 C C 1.997 176.983 174.990 -0.006 0.000 1.341 74 C CA -0.879 58.133 59.018 -0.011 0.000 2.440 74 C CB 0.933 28.664 27.740 -0.015 0.000 2.295 74 C HN 0.421 nan 8.230 nan 0.000 0.645 75 K N 0.630 121.026 120.400 -0.007 0.000 2.442 75 K HA -0.000 4.322 4.320 0.004 0.000 0.198 75 K C 1.241 177.840 176.600 -0.001 0.000 1.042 75 K CA 1.306 57.590 56.287 -0.004 0.000 0.958 75 K CB -0.381 32.116 32.500 -0.006 0.000 0.766 75 K HN 0.783 nan 8.250 nan 0.000 0.474 76 L N 1.398 122.620 121.223 -0.001 0.000 2.558 76 L HA 0.115 4.458 4.340 0.004 0.000 0.225 76 L C 0.147 177.021 176.870 0.006 0.000 1.128 76 L CA -0.213 54.629 54.840 0.002 0.000 0.868 76 L CB 0.583 42.643 42.059 0.001 0.000 1.006 76 L HN -0.045 nan 8.230 nan 0.000 0.454 77 V N -0.077 119.841 119.914 0.006 0.000 2.417 77 V HA 0.208 4.331 4.120 0.004 0.000 0.291 77 V C 0.462 176.564 176.094 0.013 0.000 1.024 77 V CA -0.770 61.538 62.300 0.012 0.000 0.861 77 V CB 1.653 33.484 31.823 0.014 0.000 0.985 77 V HN 0.260 nan 8.190 nan 0.000 0.436 78 T N 0.192 114.756 114.554 0.016 0.000 2.898 78 T HA 0.115 4.467 4.350 0.004 0.000 0.301 78 T C 0.841 175.551 174.700 0.016 0.000 1.049 78 T CA -0.437 61.672 62.100 0.015 0.000 1.095 78 T CB 0.850 69.728 68.868 0.016 0.000 0.976 78 T HN 0.576 nan 8.240 nan 0.000 0.539 79 D N 0.606 121.013 120.400 0.013 0.000 2.158 79 D HA -0.110 4.533 4.640 0.004 0.000 0.197 79 D C 1.993 178.302 176.300 0.016 0.000 0.995 79 D CA 1.097 55.104 54.000 0.012 0.000 0.846 79 D CB -0.034 40.771 40.800 0.008 0.000 0.941 79 D HN 0.629 nan 8.370 nan 0.000 0.456 80 E N 0.045 120.255 120.200 0.017 0.000 2.077 80 E HA -0.130 4.223 4.350 0.004 0.000 0.193 80 E C 2.251 178.868 176.600 0.028 0.000 0.989 80 E CA 0.278 56.690 56.400 0.020 0.000 0.800 80 E CB -0.659 29.052 29.700 0.019 0.000 0.746 80 E HN 0.271 nan 8.360 nan 0.000 0.452 81 C N 0.779 120.097 119.300 0.030 0.000 2.425 81 C HA -0.082 4.381 4.460 0.004 0.000 0.277 81 C C 2.701 177.719 174.990 0.047 0.000 1.280 81 C CA 0.751 59.793 59.018 0.041 0.000 1.744 81 C CB -0.763 27.002 27.740 0.041 0.000 1.989 81 C HN 0.349 nan 8.230 nan 0.000 0.491 82 R N -0.148 120.375 120.500 0.037 0.000 2.115 82 R HA -0.085 4.258 4.340 0.004 0.000 0.230 82 R C 2.612 178.932 176.300 0.034 0.000 1.111 82 R CA 1.191 57.314 56.100 0.038 0.000 0.976 82 R CB -0.442 29.873 30.300 0.026 0.000 0.870 82 R HN 0.585 nan 8.270 nan 0.000 0.445 83 R N 1.384 121.901 120.500 0.027 0.000 2.081 83 R HA -0.157 4.186 4.340 0.004 0.000 0.235 83 R C 1.680 177.998 176.300 0.031 0.000 1.131 83 R CA 1.678 57.792 56.100 0.023 0.000 0.960 83 R CB 0.061 30.371 30.300 0.017 0.000 0.856 83 R HN 0.064 nan 8.270 nan 0.000 0.436 84 K N 0.268 120.693 120.400 0.041 0.000 2.025 84 K HA -0.085 4.237 4.320 0.004 0.000 0.207 84 K C 2.144 178.786 176.600 0.071 0.000 1.049 84 K CA 1.375 57.693 56.287 0.052 0.000 0.933 84 K CB -0.140 32.394 32.500 0.057 0.000 0.714 84 K HN 0.154 nan 8.250 nan 0.000 0.438 85 L N 0.647 121.919 121.223 0.081 0.000 2.079 85 L HA -0.218 4.124 4.340 0.004 0.000 0.210 85 L C 2.354 179.284 176.870 0.101 0.000 1.081 85 L CA 0.642 55.547 54.840 0.109 0.000 0.752 85 L CB -0.391 41.734 42.059 0.110 0.000 0.896 85 L HN 0.194 nan 8.230 nan 0.000 0.433 86 L N -0.467 120.792 121.223 0.060 0.000 2.056 86 L HA -0.217 4.126 4.340 0.004 0.000 0.207 86 L C 2.544 179.425 176.870 0.017 0.000 1.078 86 L CA 1.709 56.569 54.840 0.035 0.000 0.749 86 L CB -0.505 41.562 42.059 0.014 0.000 0.901 86 L HN 0.225 nan 8.230 nan 0.000 0.433 87 Q N -0.757 119.053 119.800 0.016 0.000 2.096 87 Q HA -0.221 4.122 4.340 0.004 0.000 0.204 87 Q C 2.325 178.315 176.000 -0.016 0.000 0.982 87 Q CA 1.965 57.766 55.803 -0.004 0.000 0.850 87 Q CB -0.304 28.437 28.738 0.005 0.000 0.901 87 Q HN 0.525 nan 8.270 nan 0.000 0.422 88 L N 0.690 121.936 121.223 0.039 0.000 2.042 88 L HA -0.234 4.109 4.340 0.004 0.000 0.210 88 L C 2.653 179.443 176.870 -0.134 0.000 1.076 88 L CA 1.120 56.003 54.840 0.071 0.000 0.749 88 L CB -0.437 41.744 42.059 0.205 0.000 0.893 88 L HN 0.181 nan 8.230 nan 0.000 0.432 89 K N 0.561 120.930 120.400 -0.052 0.000 2.057 89 K HA -0.184 4.139 4.320 0.004 0.000 0.206 89 K C 1.840 178.303 176.600 -0.229 0.000 1.050 89 K CA 1.551 57.764 56.287 -0.123 0.000 0.935 89 K CB -0.023 32.554 32.500 0.127 0.000 0.715 89 K HN 0.417 nan 8.250 nan 0.000 0.439 90 E N 0.378 120.500 120.200 -0.129 0.000 2.077 90 E HA -0.214 4.138 4.350 0.004 0.000 0.193 90 E C 2.217 178.723 176.600 -0.156 0.000 0.989 90 E CA 1.343 57.682 56.400 -0.101 0.000 0.800 90 E CB -0.023 29.636 29.700 -0.070 0.000 0.746 90 E HN 0.468 nan 8.360 nan 0.000 0.452 91 Q N -0.491 119.163 119.800 -0.243 0.000 2.137 91 Q HA -0.103 4.239 4.340 0.004 0.000 0.198 91 Q C 1.655 177.364 176.000 -0.486 0.000 0.960 91 Q CA 1.061 56.656 55.803 -0.346 0.000 0.847 91 Q CB -0.050 28.423 28.738 -0.441 0.000 0.915 91 Q HN 0.342 nan 8.270 nan 0.000 0.448 92 Y N -1.246 118.731 120.300 -0.538 0.000 2.420 92 Y HA -0.121 4.432 4.550 0.004 0.000 0.292 92 Y C 1.952 177.451 175.900 -0.669 0.000 1.119 92 Y CA 0.521 58.201 58.100 -0.700 0.000 1.229 92 Y CB -0.071 37.666 38.460 -1.206 0.000 1.026 92 Y HN 0.154 nan 8.280 nan 0.000 0.554 93 Y N 0.276 120.173 120.300 -0.673 0.000 2.242 93 Y HA -0.130 4.422 4.550 0.004 0.000 0.291 93 Y C 2.377 178.194 175.900 -0.139 0.000 1.137 93 Y CA 0.964 58.882 58.100 -0.303 0.000 1.181 93 Y CB -0.463 37.900 38.460 -0.162 0.000 0.989 93 Y HN 0.039 nan 8.280 nan 0.000 0.527 94 A N 0.551 123.291 122.820 -0.135 0.000 1.948 94 A HA -0.196 4.126 4.320 0.004 0.000 0.220 94 A C 2.110 179.560 177.584 -0.222 0.000 1.177 94 A CA 1.967 53.906 52.037 -0.165 0.000 0.636 94 A CB -0.863 18.062 19.000 -0.124 0.000 0.815 94 A HN 0.500 nan 8.150 nan 0.000 0.449 95 I N -0.550 119.873 120.570 -0.244 0.000 2.162 95 I HA -0.181 3.991 4.170 0.004 0.000 0.238 95 I C 2.378 178.390 176.117 -0.174 0.000 1.076 95 I CA 1.606 62.733 61.300 -0.288 0.000 1.353 95 I CB -1.609 36.138 38.000 -0.421 0.000 1.063 95 I HN 0.557 nan 8.210 nan 0.000 0.408 96 E N 0.917 121.075 120.200 -0.070 0.000 2.136 96 E HA -0.250 4.102 4.350 0.004 0.000 0.208 96 E C 1.721 178.305 176.600 -0.027 0.000 1.035 96 E CA 2.633 59.069 56.400 0.059 0.000 0.838 96 E CB 0.080 29.808 29.700 0.046 0.000 0.748 96 E HN 0.402 nan 8.360 nan 0.000 0.459 97 V N -1.361 118.401 119.914 -0.253 0.000 3.444 97 V HA 0.158 4.280 4.120 0.004 0.000 0.308 97 V C 0.289 176.305 176.094 -0.130 0.000 1.371 97 V CA -0.081 62.089 62.300 -0.216 0.000 1.141 97 V CB 0.223 31.805 31.823 -0.401 0.000 1.037 97 V HN 0.062 nan 8.190 nan 0.000 0.433 98 D N 3.055 123.381 120.400 -0.124 0.000 2.371 98 D HA 0.189 4.832 4.640 0.004 0.000 0.256 98 D C -1.274 174.982 176.300 -0.072 0.000 1.193 98 D CA -1.331 52.605 54.000 -0.108 0.000 0.881 98 D CB 2.228 42.941 40.800 -0.145 0.000 1.143 98 D HN 0.259 nan 8.370 nan 0.000 0.473 99 P HA -0.091 nan 4.420 nan 0.000 0.229 99 P C 1.458 178.736 177.300 -0.036 0.000 1.160 99 P CA 0.480 63.560 63.100 -0.034 0.000 0.777 99 P CB 0.194 31.880 31.700 -0.022 0.000 0.814 100 V N -3.346 116.542 119.914 -0.044 0.000 2.446 100 V HA 0.013 4.136 4.120 0.004 0.000 0.244 100 V C 1.158 177.226 176.094 -0.043 0.000 1.039 100 V CA 0.411 62.688 62.300 -0.038 0.000 1.045 100 V CB -1.476 30.327 31.823 -0.034 0.000 0.681 100 V HN -0.161 nan 8.190 nan 0.000 0.459 101 L N 3.003 124.190 121.223 -0.061 0.000 2.453 101 L HA 0.341 4.683 4.340 0.004 0.000 0.272 101 L C 1.046 177.874 176.870 -0.069 0.000 1.182 101 L CA 0.995 55.797 54.840 -0.063 0.000 0.858 101 L CB 0.643 42.639 42.059 -0.104 0.000 1.120 101 L HN 0.647 nan 8.230 nan 0.000 0.474 102 T N -0.088 114.433 114.554 -0.055 0.000 2.860 102 T HA 0.242 4.595 4.350 0.004 0.000 0.299 102 T C 1.479 176.106 174.700 -0.123 0.000 1.045 102 T CA -0.720 61.336 62.100 -0.073 0.000 1.071 102 T CB 0.697 69.535 68.868 -0.050 0.000 0.985 102 T HN 0.256 nan 8.240 nan 0.000 0.537 103 V N 2.203 122.008 119.914 -0.182 0.000 2.282 103 V HA -0.185 3.937 4.120 0.004 0.000 0.249 103 V C 2.704 178.717 176.094 -0.135 0.000 1.057 103 V CA 2.350 64.429 62.300 -0.369 0.000 1.032 103 V CB -1.191 30.444 31.823 -0.313 0.000 0.645 103 V HN 0.923 nan 8.190 nan 0.000 0.447 104 E N 0.291 120.480 120.200 -0.019 0.000 2.077 104 E HA -0.225 4.128 4.350 0.004 0.000 0.193 104 E C 2.128 178.786 176.600 0.097 0.000 0.989 104 E CA 1.404 57.811 56.400 0.011 0.000 0.800 104 E CB -0.381 29.254 29.700 -0.108 0.000 0.746 104 E HN 0.663 nan 8.360 nan 0.000 0.452 105 E N 0.762 121.001 120.200 0.066 0.000 2.171 105 E HA -0.222 4.130 4.350 0.004 0.000 0.197 105 E C 1.723 178.485 176.600 0.269 0.000 0.997 105 E CA 1.126 57.609 56.400 0.138 0.000 0.810 105 E CB -0.078 29.675 29.700 0.088 0.000 0.738 105 E HN 0.211 nan 8.360 nan 0.000 0.467 106 K N -0.340 120.173 120.400 0.188 0.000 2.296 106 K HA -0.046 4.276 4.320 0.004 0.000 0.200 106 K C 1.670 178.535 176.600 0.441 0.000 1.048 106 K CA 0.344 56.785 56.287 0.257 0.000 0.966 106 K CB -0.036 32.494 32.500 0.050 0.000 0.754 106 K HN 0.028 nan 8.250 nan 0.000 0.466 107 F N 2.160 122.234 119.950 0.207 0.000 2.063 107 F HA -0.215 4.314 4.527 0.005 0.000 0.298 107 F C -0.659 175.200 175.800 0.099 0.000 1.109 107 F CA 1.581 59.694 58.000 0.188 0.000 1.212 107 F CB -1.278 37.830 39.000 0.179 0.000 0.973 107 F HN 0.084 nan 8.300 nan 0.000 0.480 108 P HA -0.185 nan 4.420 nan 0.000 0.217 108 P C 0.414 177.784 177.300 0.117 0.000 1.150 108 P CA 1.338 64.529 63.100 0.151 0.000 0.832 108 P CB -0.290 31.444 31.700 0.057 0.000 0.787 112 E N -0.003 120.153 120.200 -0.073 0.000 2.077 112 E HA -0.261 4.092 4.350 0.004 0.000 0.193 112 E C 1.761 178.201 176.600 -0.267 0.000 0.989 112 E CA 2.195 58.524 56.400 -0.118 0.000 0.800 112 E CB -0.080 29.592 29.700 -0.048 0.000 0.746 112 E HN 0.680 nan 8.360 nan 0.000 0.452 113 W N 0.886 121.737 121.300 -0.749 0.000 2.353 113 W HA -0.230 4.432 4.660 0.003 0.000 0.319 113 W C 1.762 178.029 176.519 -0.420 0.000 1.207 113 W CA 1.419 58.277 57.345 -0.812 0.000 1.291 113 W CB -1.014 28.000 29.460 -0.744 0.000 1.159 113 W HN 0.109 nan 8.180 nan 0.000 0.478 114 Y N 0.563 120.569 120.300 -0.490 0.000 2.224 114 Y HA -0.208 4.344 4.550 0.004 0.000 0.289 114 Y C 2.780 178.268 175.900 -0.687 0.000 1.146 114 Y CA 2.307 59.940 58.100 -0.778 0.000 1.182 114 Y CB -1.366 36.652 38.460 -0.737 0.000 0.983 114 Y HN -0.149 nan 8.280 nan 0.000 0.524 115 T N -0.205 114.241 114.554 -0.180 0.000 2.777 115 T HA -0.158 4.195 4.350 0.004 0.000 0.266 115 T C 1.850 176.542 174.700 -0.013 0.000 1.040 115 T CA 1.511 63.572 62.100 -0.066 0.000 1.141 115 T CB -0.140 68.722 68.868 -0.011 0.000 0.868 115 T HN 0.283 nan 8.240 nan 0.000 0.444 116 K N 1.177 121.565 120.400 -0.021 0.000 2.057 116 K HA -0.063 4.260 4.320 0.004 0.000 0.206 116 K C 2.837 179.479 176.600 0.070 0.000 1.050 116 K CA 1.564 57.877 56.287 0.044 0.000 0.935 116 K CB -0.147 32.394 32.500 0.069 0.000 0.715 116 K HN 0.398 nan 8.250 nan 0.000 0.439 117 S N 0.079 115.793 115.700 0.024 0.000 2.377 117 S HA -0.132 4.340 4.470 0.004 0.000 0.223 117 S C 1.794 176.513 174.600 0.199 0.000 1.030 117 S CA 0.793 59.039 58.200 0.077 0.000 0.970 117 S CB -0.607 62.545 63.200 -0.081 0.000 0.830 117 S HN 0.380 nan 8.310 nan 0.000 0.473 118 H N 1.223 120.329 119.070 0.060 0.000 2.352 118 H HA -0.016 4.542 4.556 0.004 0.000 0.299 118 H C 2.552 177.952 175.328 0.119 0.000 1.097 118 H CA 0.699 56.773 56.048 0.044 0.000 1.311 118 H CB -0.585 29.062 29.762 -0.193 0.000 1.377 118 H HN 0.593 nan 8.280 nan 0.000 0.504 119 G N 0.923 109.852 108.800 0.214 0.000 2.446 119 G HA2 -0.236 3.726 3.960 0.004 0.000 0.217 119 G HA3 -0.236 3.726 3.960 0.004 0.000 0.217 119 G C 1.664 176.638 174.900 0.123 0.000 1.168 119 G CA 0.759 45.950 45.100 0.151 0.000 0.771 119 G HN 0.235 nan 8.290 nan 0.000 0.551 120 L N -0.128 121.168 121.223 0.121 0.000 2.083 120 L HA -0.016 4.326 4.340 0.004 0.000 0.209 120 L C 2.882 179.808 176.870 0.094 0.000 1.083 120 L CA 0.563 55.463 54.840 0.101 0.000 0.752 120 L CB -0.349 41.773 42.059 0.105 0.000 0.899 120 L HN 0.209 nan 8.230 nan 0.000 0.433 121 L N -0.622 120.670 121.223 0.115 0.000 2.109 121 L HA -0.158 4.184 4.340 0.004 0.000 0.207 121 L C 2.455 179.361 176.870 0.062 0.000 1.086 121 L CA 1.000 55.889 54.840 0.080 0.000 0.760 121 L CB -0.272 41.831 42.059 0.073 0.000 0.910 121 L HN 0.216 nan 8.230 nan 0.000 0.437 122 I N -0.040 120.581 120.570 0.086 0.000 2.361 122 I HA -0.281 3.892 4.170 0.004 0.000 0.251 122 I C 2.353 178.490 176.117 0.033 0.000 1.133 122 I CA 1.272 62.599 61.300 0.044 0.000 1.413 122 I CB -0.198 37.839 38.000 0.062 0.000 1.073 122 I HN 0.254 nan 8.210 nan 0.000 0.424 123 E N 0.188 120.417 120.200 0.047 0.000 2.106 123 E HA -0.212 4.141 4.350 0.004 0.000 0.192 123 E C 2.135 178.753 176.600 0.030 0.000 0.984 123 E CA 0.764 57.187 56.400 0.038 0.000 0.806 123 E CB 0.052 29.779 29.700 0.045 0.000 0.750 123 E HN 0.411 nan 8.360 nan 0.000 0.458 124 Q N -0.622 119.197 119.800 0.031 0.000 2.364 124 Q HA -0.030 4.312 4.340 0.004 0.000 0.207 124 Q C 0.737 176.748 176.000 0.018 0.000 0.970 124 Q CA 1.056 56.874 55.803 0.024 0.000 0.888 124 Q CB 0.376 29.128 28.738 0.024 0.000 0.951 124 Q HN 0.363 nan 8.270 nan 0.000 0.469 125 G N 1.761 110.572 108.800 0.017 0.000 2.643 125 G HA2 -0.168 3.795 3.960 0.004 0.000 0.280 125 G HA3 -0.168 3.795 3.960 0.004 0.000 0.280 125 G C -0.332 174.581 174.900 0.022 0.000 1.120 125 G CA -0.330 44.780 45.100 0.018 0.000 1.165 125 G HN 0.151 nan 8.290 nan 0.000 0.540 126 I N 1.540 122.125 120.570 0.025 0.000 2.291 126 I HA 0.283 4.456 4.170 0.004 0.000 0.292 126 I C -1.937 174.244 176.117 0.106 0.000 1.064 126 I CA -2.989 58.337 61.300 0.043 0.000 1.269 126 I CB 0.455 38.470 38.000 0.024 0.000 1.418 126 I HN 0.013 nan 8.210 nan 0.000 0.485 127 P HA 0.212 nan 4.420 nan 0.000 0.279 127 P C 0.812 178.113 177.300 0.002 0.000 1.239 127 P CA -0.555 62.574 63.100 0.049 0.000 0.789 127 P CB 1.335 33.033 31.700 -0.004 0.000 0.933 128 K N 2.901 123.189 120.400 -0.186 0.000 2.063 128 K HA -0.197 4.126 4.320 0.004 0.000 0.208 128 K C 1.720 178.184 176.600 -0.227 0.000 1.048 128 K CA 1.723 57.748 56.287 -0.437 0.000 0.928 128 K CB -0.596 31.242 32.500 -1.103 0.000 0.713 128 K HN 0.480 nan 8.250 nan 0.000 0.442 129 A N 1.499 124.213 122.820 -0.178 0.000 1.986 129 A HA -0.164 4.159 4.320 0.004 0.000 0.220 129 A C 1.761 179.299 177.584 -0.077 0.000 1.171 129 A CA 1.542 53.510 52.037 -0.116 0.000 0.640 129 A CB -0.231 18.715 19.000 -0.090 0.000 0.811 129 A HN 0.203 nan 8.150 nan 0.000 0.451 130 K N -0.457 119.907 120.400 -0.060 0.000 2.426 130 K HA 0.236 4.558 4.320 0.004 0.000 0.193 130 K C 1.601 178.180 176.600 -0.034 0.000 1.028 130 K CA 0.166 56.431 56.287 -0.038 0.000 1.047 130 K CB -0.229 32.257 32.500 -0.023 0.000 0.821 130 K HN 0.558 nan 8.250 nan 0.000 0.513 131 L N 0.820 122.019 121.223 -0.040 0.000 2.046 131 L HA -0.181 4.162 4.340 0.004 0.000 0.208 131 L C 2.581 179.429 176.870 -0.037 0.000 1.077 131 L CA 1.296 56.117 54.840 -0.032 0.000 0.747 131 L CB -0.479 41.565 42.059 -0.025 0.000 0.896 131 L HN 0.158 nan 8.230 nan 0.000 0.432 132 K N 0.908 121.283 120.400 -0.042 0.000 2.015 132 K HA -0.284 4.039 4.320 0.004 0.000 0.216 132 K C 2.067 178.647 176.600 -0.034 0.000 1.052 132 K CA 2.390 58.654 56.287 -0.038 0.000 0.937 132 K CB -0.167 32.310 32.500 -0.039 0.000 0.719 132 K HN 0.523 nan 8.250 nan 0.000 0.446 133 E N 0.390 120.572 120.200 -0.031 0.000 2.106 133 E HA -0.206 4.147 4.350 0.004 0.000 0.192 133 E C 2.144 178.728 176.600 -0.026 0.000 0.984 133 E CA 1.405 57.789 56.400 -0.026 0.000 0.806 133 E CB -0.425 29.261 29.700 -0.023 0.000 0.750 133 E HN 0.435 nan 8.360 nan 0.000 0.458 134 I N 1.368 121.922 120.570 -0.027 0.000 2.163 134 I HA -0.272 3.900 4.170 0.004 0.000 0.243 134 I C 2.497 178.596 176.117 -0.031 0.000 1.085 134 I CA 1.064 62.348 61.300 -0.026 0.000 1.347 134 I CB -0.134 37.851 38.000 -0.025 0.000 1.044 134 I HN 0.052 nan 8.210 nan 0.000 0.408 135 V N 0.743 120.635 119.914 -0.036 0.000 2.358 135 V HA -0.261 3.861 4.120 0.004 0.000 0.246 135 V C 2.666 178.735 176.094 -0.041 0.000 1.047 135 V CA 1.851 64.126 62.300 -0.042 0.000 1.035 135 V CB -0.967 30.825 31.823 -0.051 0.000 0.658 135 V HN 0.498 nan 8.190 nan 0.000 0.452 136 A N 0.099 122.898 122.820 -0.035 0.000 1.940 136 A HA -0.256 4.066 4.320 0.004 0.000 0.219 136 A C 1.841 179.408 177.584 -0.027 0.000 1.176 136 A CA 2.163 54.182 52.037 -0.030 0.000 0.631 136 A CB -0.560 18.425 19.000 -0.025 0.000 0.814 136 A HN 0.558 nan 8.150 nan 0.000 0.446 137 D N -0.174 120.211 120.400 -0.025 0.000 2.355 137 D HA 0.046 4.688 4.640 0.004 0.000 0.218 137 D C 1.284 177.569 176.300 -0.025 0.000 1.004 137 D CA 0.851 54.838 54.000 -0.022 0.000 0.880 137 D CB -0.103 40.686 40.800 -0.018 0.000 0.911 137 D HN 0.540 nan 8.370 nan 0.000 0.528 138 S N -0.161 115.520 115.700 -0.032 0.000 2.681 138 S HA 0.174 4.647 4.470 0.004 0.000 0.270 138 S C 0.433 175.008 174.600 -0.043 0.000 1.209 138 S CA -0.636 57.542 58.200 -0.036 0.000 0.988 138 S CB 1.461 64.637 63.200 -0.040 0.000 1.006 138 S HN -0.211 nan 8.310 nan 0.000 0.558 139 D N 0.576 120.947 120.400 -0.048 0.000 2.460 139 D HA 0.262 4.905 4.640 0.004 0.000 0.229 139 D C 0.488 176.733 176.300 -0.092 0.000 1.170 139 D CA -0.141 53.824 54.000 -0.057 0.000 0.827 139 D CB 0.096 40.872 40.800 -0.040 0.000 0.973 139 D HN 0.302 nan 8.370 nan 0.000 0.496 143 K N 1.430 121.752 120.400 -0.129 0.000 2.527 143 K HA -0.009 4.314 4.320 0.004 0.000 0.278 143 K C 0.031 176.724 176.600 0.154 0.000 0.981 143 K CA 0.129 56.391 56.287 -0.043 0.000 1.009 143 K CB 0.524 32.931 32.500 -0.155 0.000 0.895 143 K HN 0.538 nan 8.250 nan 0.000 0.493 144 E N 0.479 120.752 120.200 0.121 0.000 2.652 144 E HA -0.112 4.240 4.350 0.004 0.000 0.255 144 E C 0.683 177.346 176.600 0.106 0.000 0.952 144 E CA 0.978 57.459 56.400 0.135 0.000 0.947 144 E CB -0.023 29.742 29.700 0.107 0.000 0.912 144 E HN 0.764 nan 8.360 nan 0.000 0.489 145 G N 3.600 112.443 108.800 0.070 0.000 2.157 145 G HA2 -0.352 3.611 3.960 0.004 0.000 0.239 145 G HA3 -0.352 3.611 3.960 0.004 0.000 0.239 145 G C 0.345 175.306 174.900 0.102 0.000 0.982 145 G CA 0.434 45.564 45.100 0.051 0.000 0.650 145 G HN 0.768 nan 8.290 nan 0.000 0.527 146 Y N -0.290 120.105 120.300 0.159 0.000 2.293 146 Y HA 0.219 4.772 4.550 0.005 0.000 0.291 146 Y C 2.190 178.372 175.900 0.471 0.000 1.137 146 Y CA 1.447 59.733 58.100 0.311 0.000 1.202 146 Y CB -0.241 38.407 38.460 0.315 0.000 0.990 146 Y HN 0.289 nan 8.280 nan 0.000 0.537 147 E N 0.997 120.937 120.200 -0.433 0.000 2.051 147 E HA -0.219 4.134 4.350 0.004 0.000 0.192 147 E C 1.815 178.494 176.600 0.130 0.000 0.991 147 E CA 1.136 57.457 56.400 -0.133 0.000 0.799 147 E CB -0.412 29.117 29.700 -0.285 0.000 0.748 147 E HN 0.631 nan 8.360 nan 0.000 0.449 148 N N 0.257 119.009 118.700 0.087 0.000 2.084 148 N HA -0.151 4.592 4.740 0.004 0.000 0.190 148 N C 1.865 177.489 175.510 0.191 0.000 1.030 148 N CA 0.798 53.925 53.050 0.128 0.000 0.849 148 N CB -0.285 38.264 38.487 0.102 0.000 1.012 148 N HN 0.058 nan 8.380 nan 0.000 0.423 149 F N 1.304 121.296 119.950 0.070 0.000 2.025 149 F HA -0.217 4.312 4.527 0.004 0.000 0.297 149 F C 2.041 177.850 175.800 0.016 0.000 1.132 149 F CA 1.648 59.644 58.000 -0.006 0.000 1.191 149 F CB -0.783 38.152 39.000 -0.109 0.000 0.963 149 F HN -0.090 nan 8.300 nan 0.000 0.481 150 F N 0.844 120.954 119.950 0.267 0.000 2.171 150 F HA -0.022 4.508 4.527 0.005 0.000 0.300 150 F C 2.673 178.564 175.800 0.151 0.000 1.090 150 F CA 1.420 59.544 58.000 0.207 0.000 1.293 150 F CB -1.435 37.822 39.000 0.429 0.000 1.013 150 F HN 0.119 nan 8.300 nan 0.000 0.486 151 G N -0.041 108.955 108.800 0.326 0.000 2.433 151 G HA2 -0.201 3.762 3.960 0.004 0.000 0.216 151 G HA3 -0.201 3.762 3.960 0.004 0.000 0.216 151 G C 1.870 176.811 174.900 0.069 0.000 1.186 151 G CA 0.565 45.757 45.100 0.153 0.000 0.779 151 G HN 0.085 nan 8.290 nan 0.000 0.543 152 K N 0.396 120.840 120.400 0.073 0.000 2.057 152 K HA 0.051 4.373 4.320 0.004 0.000 0.207 152 K C 2.549 179.210 176.600 0.102 0.000 1.049 152 K CA 0.597 56.944 56.287 0.100 0.000 0.931 152 K CB -0.713 31.823 32.500 0.060 0.000 0.714 152 K HN 0.358 nan 8.250 nan 0.000 0.440 153 L N 0.778 121.991 121.223 -0.018 0.000 2.017 153 L HA -0.227 4.115 4.340 0.004 0.000 0.208 153 L C 2.795 179.691 176.870 0.043 0.000 1.073 153 L CA 1.307 56.129 54.840 -0.031 0.000 0.745 153 L CB -0.446 41.502 42.059 -0.185 0.000 0.894 153 L HN 0.158 nan 8.230 nan 0.000 0.432 154 Q N 0.741 120.556 119.800 0.026 0.000 2.084 154 Q HA -0.267 4.076 4.340 0.004 0.000 0.202 154 Q C 2.148 178.105 176.000 -0.072 0.000 0.978 154 Q CA 2.083 57.859 55.803 -0.044 0.000 0.844 154 Q CB -0.254 28.300 28.738 -0.306 0.000 0.898 154 Q HN 0.633 nan 8.270 nan 0.000 0.426 155 Q N -1.722 118.031 119.800 -0.079 0.000 2.226 155 Q HA -0.192 4.151 4.340 0.004 0.000 0.204 155 Q C 0.853 176.681 176.000 -0.287 0.000 0.975 155 Q CA 1.929 57.635 55.803 -0.161 0.000 0.866 155 Q CB -0.294 28.347 28.738 -0.163 0.000 0.915 155 Q HN 0.585 nan 8.270 nan 0.000 0.440 156 H N -0.613 118.441 119.070 -0.026 0.000 2.586 156 H HA 0.309 4.867 4.556 0.004 0.000 0.273 156 H C 0.748 176.072 175.328 -0.006 0.000 0.997 156 H CA 0.418 56.458 56.048 -0.015 0.000 1.177 156 H CB 1.108 30.861 29.762 -0.014 0.000 1.471 156 H HN 0.494 nan 8.280 nan 0.000 0.538 157 G N 1.202 110.037 108.800 0.057 0.000 2.198 157 G HA2 -0.263 3.700 3.960 0.004 0.000 0.260 157 G HA3 -0.263 3.700 3.960 0.004 0.000 0.260 157 G C -0.153 174.791 174.900 0.074 0.000 1.025 157 G CA 0.043 45.174 45.100 0.051 0.000 0.769 157 G HN 0.190 nan 8.290 nan 0.000 0.507 158 I N 0.906 121.527 120.570 0.085 0.000 2.533 158 I HA 0.207 4.379 4.170 0.004 0.000 0.284 158 I C -1.689 174.494 176.117 0.111 0.000 1.109 158 I CA -3.016 58.332 61.300 0.080 0.000 1.412 158 I CB 0.222 38.250 38.000 0.047 0.000 1.396 158 I HN -0.098 nan 8.210 nan 0.000 0.543 159 P HA 0.107 nan 4.420 nan 0.000 0.267 159 P C -0.615 176.850 177.300 0.274 0.000 1.205 159 P CA 0.068 63.297 63.100 0.215 0.000 0.765 159 P CB 0.631 32.438 31.700 0.178 0.000 0.828 160 V N 5.021 125.134 119.914 0.331 0.000 2.443 160 V HA 0.350 4.472 4.120 0.004 0.000 0.293 160 V C -0.683 175.649 176.094 0.398 0.000 1.021 160 V CA -0.414 62.092 62.300 0.344 0.000 0.848 160 V CB 1.193 33.197 31.823 0.301 0.000 0.998 160 V HN 0.388 nan 8.190 nan 0.000 0.424 161 F N 6.427 126.515 119.950 0.231 0.000 2.308 161 F HA 0.610 5.141 4.527 0.005 0.000 0.370 161 F C -0.016 175.899 175.800 0.192 0.000 1.100 161 F CA -0.579 57.467 58.000 0.077 0.000 1.108 161 F CB 0.642 39.666 39.000 0.040 0.000 1.293 161 F HN 0.361 nan 8.300 nan 0.000 0.478 162 I N 6.817 127.381 120.570 -0.010 0.000 2.352 162 I HA 0.130 4.303 4.170 0.004 0.000 0.290 162 I C -0.924 175.142 176.117 -0.084 0.000 1.036 162 I CA -0.354 60.990 61.300 0.073 0.000 1.336 162 I CB 0.666 38.732 38.000 0.109 0.000 1.407 162 I HN 0.436 nan 8.210 nan 0.000 0.497 163 F N 7.212 127.109 119.950 -0.089 0.000 2.434 163 F HA 0.450 4.980 4.527 0.004 0.000 0.367 163 F C -0.288 175.517 175.800 0.008 0.000 1.093 163 F CA -1.088 56.853 58.000 -0.099 0.000 1.085 163 F CB 1.210 40.290 39.000 0.132 0.000 1.322 163 F HN 0.313 nan 8.300 nan 0.000 0.452 164 S N 3.739 119.584 115.700 0.241 0.000 2.532 164 S HA 0.731 5.204 4.470 0.004 0.000 0.299 164 S C 0.392 175.005 174.600 0.021 0.000 1.105 164 S CA -0.019 58.220 58.200 0.065 0.000 1.018 164 S CB 1.567 64.793 63.200 0.043 0.000 1.021 164 S HN 0.760 nan 8.310 nan 0.000 0.483 165 A N 3.907 126.711 122.820 -0.026 0.000 2.259 165 A HA 0.467 4.789 4.320 0.004 0.000 0.208 165 A C 1.154 178.806 177.584 0.113 0.000 1.201 165 A CA 0.452 52.497 52.037 0.014 0.000 0.824 165 A CB -0.868 18.121 19.000 -0.020 0.000 0.838 165 A HN 0.922 nan 8.150 nan 0.000 0.485 166 G N -0.243 108.588 108.800 0.051 0.000 2.624 166 G HA2 0.443 4.406 3.960 0.004 0.000 0.217 166 G HA3 0.443 4.406 3.960 0.004 0.000 0.217 166 G C -0.049 174.852 174.900 0.002 0.000 1.506 166 G CA -0.545 44.581 45.100 0.045 0.000 1.072 166 G HN 0.254 nan 8.290 nan 0.000 0.568 167 I N 0.936 121.467 120.570 -0.065 0.000 2.330 167 I HA 0.269 4.442 4.170 0.004 0.000 0.289 167 I C 1.562 177.472 176.117 -0.345 0.000 1.001 167 I CA -0.421 60.807 61.300 -0.120 0.000 1.193 167 I CB 1.801 39.766 38.000 -0.058 0.000 1.345 167 I HN 0.583 nan 8.210 nan 0.000 0.461 168 G N 3.928 112.313 108.800 -0.692 0.000 2.422 168 G HA2 -0.209 3.753 3.960 0.004 0.000 0.218 168 G HA3 -0.209 3.753 3.960 0.004 0.000 0.218 168 G C 0.890 175.332 174.900 -0.762 0.000 1.146 168 G CA 0.736 45.068 45.100 -1.280 0.000 0.769 168 G HN 0.630 nan 8.290 nan 0.000 0.547 169 D N 0.107 120.247 120.400 -0.434 0.000 2.117 169 D HA -0.075 4.568 4.640 0.004 0.000 0.197 169 D C 2.642 178.883 176.300 -0.099 0.000 0.987 169 D CA 0.809 54.785 54.000 -0.040 0.000 0.829 169 D CB -0.182 40.678 40.800 0.101 0.000 0.961 169 D HN 0.233 nan 8.370 nan 0.000 0.460 170 V N 0.868 120.687 119.914 -0.159 0.000 2.270 170 V HA -0.192 3.931 4.120 0.004 0.000 0.245 170 V C 2.389 178.344 176.094 -0.231 0.000 1.043 170 V CA 1.191 63.401 62.300 -0.151 0.000 1.014 170 V CB -0.606 31.143 31.823 -0.124 0.000 0.645 170 V HN 0.256 nan 8.190 nan 0.000 0.447 171 L N -0.053 120.949 121.223 -0.369 0.000 2.013 171 L HA -0.274 4.068 4.340 0.004 0.000 0.212 171 L C 2.679 179.204 176.870 -0.575 0.000 1.073 171 L CA 2.077 56.526 54.840 -0.653 0.000 0.753 171 L CB -0.351 41.210 42.059 -0.830 0.000 0.890 171 L HN 0.437 nan 8.230 nan 0.000 0.432 172 E N -0.538 119.415 120.200 -0.412 0.000 2.077 172 E HA -0.290 4.063 4.350 0.004 0.000 0.193 172 E C 2.009 178.485 176.600 -0.206 0.000 0.989 172 E CA 1.326 57.506 56.400 -0.367 0.000 0.800 172 E CB -0.013 29.664 29.700 -0.038 0.000 0.746 172 E HN 0.459 nan 8.360 nan 0.000 0.452 173 E N 0.755 120.875 120.200 -0.134 0.000 2.077 173 E HA -0.140 4.212 4.350 0.004 0.000 0.193 173 E C 2.018 178.552 176.600 -0.108 0.000 0.989 173 E CA 0.738 57.087 56.400 -0.084 0.000 0.800 173 E CB -0.094 29.567 29.700 -0.064 0.000 0.746 173 E HN 0.005 nan 8.360 nan 0.000 0.452 174 V N 1.865 121.691 119.914 -0.146 0.000 2.231 174 V HA -0.319 3.804 4.120 0.004 0.000 0.248 174 V C 2.499 178.502 176.094 -0.152 0.000 1.054 174 V CA 2.228 64.455 62.300 -0.121 0.000 1.015 174 V CB -0.891 30.894 31.823 -0.064 0.000 0.638 174 V HN 0.534 nan 8.190 nan 0.000 0.444 175 I N -0.939 119.491 120.570 -0.235 0.000 2.394 175 I HA -0.171 4.002 4.170 0.004 0.000 0.251 175 I C 2.593 178.600 176.117 -0.182 0.000 1.136 175 I CA 1.873 63.003 61.300 -0.284 0.000 1.425 175 I CB -0.589 37.136 38.000 -0.458 0.000 1.079 175 I HN 0.173 nan 8.210 nan 0.000 0.425 176 R N 1.326 121.774 120.500 -0.086 0.000 2.066 176 R HA -0.147 4.195 4.340 0.004 0.000 0.232 176 R C 2.328 178.608 176.300 -0.033 0.000 1.131 176 R CA 1.805 57.908 56.100 0.006 0.000 0.955 176 R CB -0.282 30.059 30.300 0.069 0.000 0.851 176 R HN 0.510 nan 8.270 nan 0.000 0.432 177 Q N -0.343 119.428 119.800 -0.048 0.000 2.226 177 Q HA -0.070 4.273 4.340 0.004 0.000 0.204 177 Q C 1.886 177.864 176.000 -0.037 0.000 0.975 177 Q CA 1.315 57.094 55.803 -0.039 0.000 0.866 177 Q CB 0.017 28.729 28.738 -0.044 0.000 0.915 177 Q HN 0.441 nan 8.270 nan 0.000 0.440 178 A N 0.251 123.029 122.820 -0.070 0.000 2.209 178 A HA 0.187 4.509 4.320 0.004 0.000 0.212 178 A C 1.601 179.203 177.584 0.031 0.000 1.158 178 A CA 0.879 52.893 52.037 -0.038 0.000 0.742 178 A CB -0.454 18.444 19.000 -0.170 0.000 0.790 178 A HN 0.479 nan 8.150 nan 0.000 0.472 179 G N -1.611 107.175 108.800 -0.024 0.000 2.148 179 G HA2 -0.239 3.724 3.960 0.004 0.000 0.254 179 G HA3 -0.239 3.724 3.960 0.004 0.000 0.254 179 G C 0.767 175.585 174.900 -0.138 0.000 0.981 179 G CA 0.927 46.015 45.100 -0.019 0.000 0.670 179 G HN 1.669 nan 8.290 nan 0.000 0.528 180 V N -3.725 116.020 119.914 -0.283 0.000 3.276 180 V HA 0.506 4.629 4.120 0.004 0.000 0.319 180 V C 0.708 176.371 176.094 -0.718 0.000 1.427 180 V CA -0.460 61.487 62.300 -0.590 0.000 1.102 180 V CB -0.004 31.514 31.823 -0.508 0.000 1.020 180 V HN 0.426 nan 8.190 nan 0.000 0.456 181 Y N 4.065 124.004 120.300 -0.602 0.000 2.667 181 Y HA 0.450 5.002 4.550 0.004 0.000 0.340 181 Y C 0.596 176.341 175.900 -0.259 0.000 1.303 181 Y CA -1.531 56.355 58.100 -0.357 0.000 1.769 181 Y CB -1.206 37.123 38.460 -0.218 0.000 1.804 181 Y HN 0.427 nan 8.280 nan 0.000 0.451 182 H N 0.334 119.510 119.070 0.177 0.000 2.505 182 H HA 0.105 4.664 4.556 0.005 0.000 0.358 182 H C 1.496 176.840 175.328 0.027 0.000 1.304 182 H CA 0.484 56.575 56.048 0.072 0.000 1.393 182 H CB 0.822 30.657 29.762 0.123 0.000 1.591 182 H HN 0.423 nan 8.280 nan 0.000 0.595 183 S N 0.638 116.425 115.700 0.145 0.000 2.419 183 S HA -0.210 4.263 4.470 0.004 0.000 0.235 183 S C 1.311 175.979 174.600 0.113 0.000 1.019 183 S CA 1.273 59.508 58.200 0.059 0.000 0.982 183 S CB -0.287 62.937 63.200 0.040 0.000 0.789 183 S HN 0.760 nan 8.310 nan 0.000 0.490 184 N N 1.420 120.226 118.700 0.177 0.000 2.461 184 N HA -0.001 4.741 4.740 0.004 0.000 0.188 184 N C -0.096 175.573 175.510 0.266 0.000 1.134 184 N CA 0.178 53.347 53.050 0.197 0.000 0.878 184 N CB -0.317 38.276 38.487 0.176 0.000 0.972 184 N HN 0.370 nan 8.380 nan 0.000 0.456 185 V N 1.437 121.534 119.914 0.305 0.000 2.348 185 V HA 0.207 4.330 4.120 0.004 0.000 0.270 185 V C 0.224 176.517 176.094 0.332 0.000 1.037 185 V CA -0.777 61.748 62.300 0.375 0.000 0.872 185 V CB 1.086 33.214 31.823 0.507 0.000 1.002 185 V HN 0.151 nan 8.190 nan 0.000 0.464 186 K N 4.284 124.809 120.400 0.208 0.000 2.206 186 K HA 0.648 4.970 4.320 0.004 0.000 0.264 186 K C -1.378 175.172 176.600 -0.084 0.000 0.967 186 K CA -0.477 55.842 56.287 0.053 0.000 0.844 186 K CB 1.955 34.389 32.500 -0.111 0.000 1.099 186 K HN 0.460 nan 8.250 nan 0.000 0.441 187 V N 4.499 124.389 119.914 -0.040 0.000 2.384 187 V HA 0.311 4.434 4.120 0.004 0.000 0.287 187 V C -0.505 175.540 176.094 -0.081 0.000 1.020 187 V CA -0.892 61.362 62.300 -0.077 0.000 0.850 187 V CB 1.662 33.503 31.823 0.030 0.000 0.987 187 V HN 0.478 nan 8.190 nan 0.000 0.436 188 V N 4.477 124.243 119.914 -0.245 0.000 2.350 188 V HA 0.704 4.826 4.120 0.004 0.000 0.285 188 V C 0.043 176.186 176.094 0.082 0.000 1.014 188 V CA 0.221 62.432 62.300 -0.148 0.000 0.831 188 V CB 1.435 32.906 31.823 -0.587 0.000 1.000 188 V HN 0.958 nan 8.190 nan 0.000 0.433 189 S N 3.814 119.640 115.700 0.210 0.000 2.843 189 S HA 0.471 4.944 4.470 0.004 0.000 0.301 189 S C -1.117 173.537 174.600 0.089 0.000 1.206 189 S CA -0.791 57.437 58.200 0.047 0.000 0.875 189 S CB 1.645 64.698 63.200 -0.244 0.000 1.248 189 S HN 0.648 nan 8.310 nan 0.000 0.555 190 N N 1.709 120.402 118.700 -0.012 0.000 2.415 190 N HA 0.333 5.075 4.740 0.004 0.000 0.250 190 N C -1.058 174.492 175.510 0.068 0.000 1.127 190 N CA 0.258 53.376 53.050 0.113 0.000 0.945 190 N CB -0.269 38.270 38.487 0.086 0.000 1.196 190 N HN 0.321 nan 8.380 nan 0.000 0.499 194 F N 2.036 121.922 119.950 -0.106 0.000 2.492 194 F HA 0.392 4.919 4.527 -0.001 0.000 0.327 194 F C 0.961 176.726 175.800 -0.059 0.000 1.079 194 F CA -0.707 57.240 58.000 -0.088 0.000 0.967 194 F CB 1.242 40.194 39.000 -0.079 0.000 1.169 194 F HN 0.203 nan 8.300 nan 0.000 0.472 195 D N 0.255 120.731 120.400 0.127 0.000 2.478 195 D HA 0.101 4.744 4.640 0.004 0.000 0.274 195 D C 0.923 177.261 176.300 0.063 0.000 1.234 195 D CA -0.328 53.711 54.000 0.065 0.000 1.069 195 D CB 0.210 41.031 40.800 0.035 0.000 1.113 195 D HN 0.640 nan 8.370 nan 0.000 0.571 196 E N -0.830 119.390 120.200 0.034 0.000 2.108 196 E HA -0.230 4.123 4.350 0.004 0.000 0.203 196 E C 1.147 177.755 176.600 0.013 0.000 1.022 196 E CA 1.388 57.799 56.400 0.019 0.000 0.823 196 E CB -0.143 29.564 29.700 0.011 0.000 0.744 196 E HN 0.395 nan 8.360 nan 0.000 0.456 197 N N -0.408 118.303 118.700 0.018 0.000 2.515 197 N HA -0.013 4.730 4.740 0.004 0.000 0.191 197 N C 0.712 176.224 175.510 0.002 0.000 1.182 197 N CA 0.943 53.998 53.050 0.008 0.000 0.879 197 N CB 0.786 39.280 38.487 0.011 0.000 0.984 197 N HN 0.264 nan 8.380 nan 0.000 0.453 198 G N 0.411 109.220 108.800 0.015 0.000 2.246 198 G HA2 -0.254 3.708 3.960 0.004 0.000 0.273 198 G HA3 -0.254 3.708 3.960 0.004 0.000 0.273 198 G C -0.259 174.696 174.900 0.090 0.000 1.055 198 G CA 0.151 45.237 45.100 -0.023 0.000 0.851 198 G HN 0.197 nan 8.290 nan 0.000 0.500 199 V N 0.919 120.945 119.914 0.186 0.000 2.459 199 V HA 0.592 4.714 4.120 0.004 0.000 0.295 199 V C 0.815 177.033 176.094 0.207 0.000 1.029 199 V CA -0.940 61.477 62.300 0.194 0.000 0.874 199 V CB 1.698 33.568 31.823 0.077 0.000 0.985 199 V HN 0.598 nan 8.190 nan 0.000 0.438 200 L N 5.531 126.830 121.223 0.126 0.000 2.578 200 L HA 0.077 4.420 4.340 0.004 0.000 0.279 200 L C 1.069 177.827 176.870 -0.187 0.000 1.227 200 L CA 1.064 55.738 54.840 -0.277 0.000 0.900 200 L CB 0.081 41.943 42.059 -0.329 0.000 1.144 200 L HN 0.885 nan 8.230 nan 0.000 0.496 201 K N 3.102 123.351 120.400 -0.252 0.000 2.481 201 K HA 0.629 4.951 4.320 0.004 0.000 0.210 201 K C 0.333 176.864 176.600 -0.115 0.000 1.161 201 K CA 0.061 56.272 56.287 -0.128 0.000 1.023 201 K CB 0.617 33.073 32.500 -0.073 0.000 0.971 201 K HN 0.760 nan 8.250 nan 0.000 0.577 202 G N 0.332 108.998 108.800 -0.224 0.000 2.323 202 G HA2 0.345 4.308 3.960 0.004 0.000 0.291 202 G HA3 0.345 4.308 3.960 0.004 0.000 0.291 202 G C -2.060 172.665 174.900 -0.292 0.000 1.278 202 G CA -0.994 44.054 45.100 -0.086 0.000 0.860 202 G HN 0.002 nan 8.290 nan 0.000 0.504 203 F N 0.647 120.537 119.950 -0.099 0.000 2.561 203 F HA 0.655 5.185 4.527 0.004 0.000 0.321 203 F C 0.611 176.397 175.800 -0.023 0.000 1.065 203 F CA -0.686 57.257 58.000 -0.096 0.000 0.934 203 F CB 2.533 41.474 39.000 -0.099 0.000 1.215 203 F HN 0.215 nan 8.300 nan 0.000 0.471 204 K N 1.247 121.737 120.400 0.149 0.000 2.144 204 K HA 0.611 4.934 4.320 0.004 0.000 0.270 204 K C 0.463 177.156 176.600 0.156 0.000 1.005 204 K CA 0.151 56.510 56.287 0.119 0.000 0.932 204 K CB 1.167 33.727 32.500 0.100 0.000 1.021 204 K HN 0.868 nan 8.250 nan 0.000 0.462 205 G N 2.046 110.913 108.800 0.111 0.000 2.553 205 G HA2 -0.278 3.684 3.960 0.004 0.000 0.242 205 G HA3 -0.278 3.684 3.960 0.004 0.000 0.242 205 G C -0.906 174.060 174.900 0.111 0.000 1.277 205 G CA -0.520 44.643 45.100 0.104 0.000 0.910 205 G HN 0.621 nan 8.290 nan 0.000 0.576 206 E N -0.446 119.818 120.200 0.108 0.000 2.216 206 E HA 0.497 4.850 4.350 0.004 0.000 0.279 206 E C 0.271 176.934 176.600 0.104 0.000 0.997 206 E CA -0.830 55.632 56.400 0.104 0.000 0.817 206 E CB 1.810 31.568 29.700 0.097 0.000 1.096 206 E HN 0.631 nan 8.360 nan 0.000 0.393 207 L N 4.050 125.326 121.223 0.087 0.000 2.499 207 L HA 0.118 4.461 4.340 0.004 0.000 0.273 207 L C -0.936 175.924 176.870 -0.017 0.000 1.195 207 L CA 0.727 55.593 54.840 0.044 0.000 0.882 207 L CB 0.147 42.218 42.059 0.019 0.000 1.133 207 L HN 0.436 nan 8.230 nan 0.000 0.483 208 I N 5.820 126.357 120.570 -0.055 0.000 2.321 208 I HA 0.365 4.537 4.170 0.004 0.000 0.291 208 I C -0.191 175.698 176.117 -0.380 0.000 0.998 208 I CA -0.520 60.687 61.300 -0.156 0.000 1.227 208 I CB 0.789 38.802 38.000 0.022 0.000 1.368 208 I HN 0.807 nan 8.210 nan 0.000 0.466 209 H N 3.106 121.857 119.070 -0.531 0.000 2.927 209 H HA 0.394 4.953 4.556 0.004 0.000 0.316 209 H C 0.485 175.508 175.328 -0.509 0.000 1.403 209 H CA -0.950 54.572 56.048 -0.878 0.000 1.288 209 H CB 0.874 29.866 29.762 -1.284 0.000 1.944 209 H HN 0.129 nan 8.280 nan 0.000 0.629 210 V N -0.426 119.318 119.914 -0.283 0.000 2.720 210 V HA -0.121 4.002 4.120 0.004 0.000 0.256 210 V C 0.347 176.223 176.094 -0.362 0.000 1.082 210 V CA 1.709 63.788 62.300 -0.368 0.000 1.101 210 V CB -0.941 30.571 31.823 -0.518 0.000 0.693 210 V HN 0.643 nan 8.190 nan 0.000 0.479 211 F N 1.089 120.960 119.950 -0.131 0.000 2.704 211 F HA 0.334 4.864 4.527 0.005 0.000 0.304 211 F C 1.357 176.940 175.800 -0.361 0.000 1.094 211 F CA -0.051 57.796 58.000 -0.255 0.000 1.275 211 F CB -0.272 38.496 39.000 -0.387 0.000 1.073 211 F HN 0.495 nan 8.300 nan 0.000 0.586 212 N N -0.214 118.211 118.700 -0.460 0.000 2.401 212 N HA 0.041 4.783 4.740 0.004 0.000 0.264 212 N C 0.708 176.205 175.510 -0.022 0.000 1.238 212 N CA -0.045 52.935 53.050 -0.117 0.000 0.889 212 N CB -0.280 38.072 38.487 -0.225 0.000 1.196 212 N HN 0.097 nan 8.380 nan 0.000 0.511 213 K N -0.351 120.015 120.400 -0.056 0.000 2.283 213 K HA -0.159 4.164 4.320 0.004 0.000 0.202 213 K C 1.296 178.067 176.600 0.285 0.000 1.048 213 K CA 0.797 57.056 56.287 -0.046 0.000 0.948 213 K CB -0.207 32.052 32.500 -0.401 0.000 0.742 213 K HN 0.386 nan 8.250 nan 0.000 0.458 214 H N 2.014 121.182 119.070 0.163 0.000 2.353 214 H HA -0.169 4.390 4.556 0.004 0.000 0.298 214 H C 1.328 176.768 175.328 0.186 0.000 1.103 214 H CA 2.198 58.345 56.048 0.166 0.000 1.293 214 H CB 0.052 29.889 29.762 0.125 0.000 1.372 214 H HN 0.150 nan 8.280 nan 0.000 0.501 215 D N -0.448 120.039 120.400 0.145 0.000 2.078 215 D HA -0.109 4.534 4.640 0.004 0.000 0.193 215 D C 2.504 178.863 176.300 0.097 0.000 0.990 215 D CA 1.565 55.611 54.000 0.077 0.000 0.827 215 D CB -1.119 39.784 40.800 0.172 0.000 0.975 215 D HN 0.598 nan 8.370 nan 0.000 0.451 216 G N 0.754 109.708 108.800 0.257 0.000 2.442 216 G HA2 -0.208 3.754 3.960 0.004 0.000 0.219 216 G HA3 -0.208 3.754 3.960 0.004 0.000 0.219 216 G C 1.710 176.687 174.900 0.128 0.000 1.141 216 G CA 1.437 46.705 45.100 0.279 0.000 0.763 216 G HN 0.411 nan 8.290 nan 0.000 0.554 217 A N 0.560 123.531 122.820 0.251 0.000 1.933 217 A HA 0.086 4.409 4.320 0.004 0.000 0.218 217 A C 2.394 179.992 177.584 0.024 0.000 1.175 217 A CA 1.264 53.389 52.037 0.146 0.000 0.628 217 A CB -0.336 18.784 19.000 0.200 0.000 0.814 217 A HN 0.363 nan 8.150 nan 0.000 0.444 218 L N -1.173 120.014 121.223 -0.059 0.000 2.217 218 L HA -0.055 4.288 4.340 0.004 0.000 0.211 218 L C 1.468 178.343 176.870 0.009 0.000 1.107 218 L CA 0.994 55.792 54.840 -0.070 0.000 0.783 218 L CB -0.379 41.574 42.059 -0.177 0.000 0.919 218 L HN 0.316 nan 8.230 nan 0.000 0.442 219 K N 0.719 121.137 120.400 0.031 0.000 2.627 219 K HA 0.083 4.406 4.320 0.004 0.000 0.212 219 K C 0.162 176.803 176.600 0.067 0.000 1.041 219 K CA -0.022 56.294 56.287 0.048 0.000 1.205 219 K CB 0.019 32.549 32.500 0.051 0.000 0.936 219 K HN 0.217 nan 8.250 nan 0.000 0.489 220 N N 0.653 119.416 118.700 0.106 0.000 2.588 220 N HA -0.009 4.734 4.740 0.004 0.000 0.298 220 N C 0.642 176.250 175.510 0.163 0.000 1.718 220 N CA 0.145 53.268 53.050 0.121 0.000 0.888 220 N CB 1.262 39.827 38.487 0.131 0.000 1.389 220 N HN 0.181 nan 8.380 nan 0.000 0.491 221 T N -2.059 112.574 114.554 0.132 0.000 2.777 221 T HA -0.134 4.219 4.350 0.004 0.000 0.266 221 T C 1.180 175.932 174.700 0.087 0.000 1.040 221 T CA 1.376 63.554 62.100 0.130 0.000 1.141 221 T CB -0.195 68.718 68.868 0.075 0.000 0.868 221 T HN 0.090 nan 8.240 nan 0.000 0.444 222 D N 0.846 121.280 120.400 0.058 0.000 2.127 222 D HA -0.194 4.449 4.640 0.004 0.000 0.190 222 D C 1.718 178.020 176.300 0.004 0.000 1.000 222 D CA 1.602 55.621 54.000 0.031 0.000 0.839 222 D CB -0.707 40.115 40.800 0.038 0.000 0.955 222 D HN 0.465 nan 8.370 nan 0.000 0.446 223 Y N 0.383 120.592 120.300 -0.151 0.000 2.053 223 Y HA -0.292 4.261 4.550 0.005 0.000 0.277 223 Y C 2.005 177.699 175.900 -0.343 0.000 1.159 223 Y CA 1.587 59.506 58.100 -0.302 0.000 1.125 223 Y CB -0.582 37.583 38.460 -0.492 0.000 0.969 223 Y HN -0.071 nan 8.280 nan 0.000 0.492 224 F N 0.079 119.991 119.950 -0.064 0.000 2.293 224 F HA -0.162 4.368 4.527 0.004 0.000 0.300 224 F C 2.802 178.513 175.800 -0.149 0.000 1.086 224 F CA 1.415 59.318 58.000 -0.162 0.000 1.375 224 F CB -1.052 37.888 39.000 -0.100 0.000 1.045 224 F HN 0.203 nan 8.300 nan 0.000 0.516 225 S N -0.968 114.753 115.700 0.034 0.000 2.470 225 S HA -0.135 4.338 4.470 0.004 0.000 0.225 225 S C 1.779 176.351 174.600 -0.046 0.000 1.006 225 S CA 0.417 58.620 58.200 0.005 0.000 0.934 225 S CB -0.537 62.671 63.200 0.014 0.000 0.778 225 S HN 0.445 nan 8.310 nan 0.000 0.517 226 Q N 0.416 120.155 119.800 -0.101 0.000 2.291 226 Q HA 0.176 4.518 4.340 0.004 0.000 0.206 226 Q C 0.957 176.877 176.000 -0.133 0.000 0.976 226 Q CA 0.884 56.615 55.803 -0.119 0.000 0.875 226 Q CB -0.235 28.413 28.738 -0.150 0.000 0.927 226 Q HN 0.579 nan 8.270 nan 0.000 0.450 227 L N -0.196 120.930 121.223 -0.162 0.000 3.017 227 L HA 0.153 4.496 4.340 0.004 0.000 0.255 227 L C 1.156 178.003 176.870 -0.038 0.000 1.247 227 L CA -0.169 54.594 54.840 -0.128 0.000 1.038 227 L CB 0.203 42.126 42.059 -0.227 0.000 1.380 227 L HN 0.007 nan 8.230 nan 0.000 0.548 228 K N 0.391 120.776 120.400 -0.026 0.000 2.127 228 K HA -0.204 4.118 4.320 0.004 0.000 0.208 228 K C 1.079 177.679 176.600 -0.001 0.000 1.047 228 K CA 1.643 57.927 56.287 -0.005 0.000 0.927 228 K CB 0.051 32.546 32.500 -0.008 0.000 0.716 228 K HN 0.344 nan 8.250 nan 0.000 0.450 229 D N 0.418 120.815 120.400 -0.005 0.000 2.317 229 D HA -0.056 4.587 4.640 0.004 0.000 0.211 229 D C -0.023 176.286 176.300 0.015 0.000 0.966 229 D CA 0.668 54.670 54.000 0.004 0.000 0.876 229 D CB -0.242 40.559 40.800 0.001 0.000 0.927 229 D HN 0.206 nan 8.370 nan 0.000 0.519 230 N N 0.401 119.111 118.700 0.016 0.000 3.178 230 N HA 0.009 4.752 4.740 0.004 0.000 0.300 230 N C 0.653 176.192 175.510 0.048 0.000 1.242 230 N CA -0.125 52.946 53.050 0.036 0.000 1.192 230 N CB 0.349 38.860 38.487 0.039 0.000 1.463 230 N HN -0.073 nan 8.380 nan 0.000 0.539 231 S N -1.134 114.591 115.700 0.043 0.000 2.593 231 S HA 0.133 4.606 4.470 0.004 0.000 0.217 231 S C 0.388 175.025 174.600 0.061 0.000 0.966 231 S CA -0.389 57.833 58.200 0.036 0.000 0.914 231 S CB 0.052 63.263 63.200 0.019 0.000 0.776 231 S HN 0.227 nan 8.310 nan 0.000 0.523 232 N N 1.631 120.383 118.700 0.087 0.000 2.424 232 N HA 0.594 5.337 4.740 0.004 0.000 0.271 232 N C -1.376 174.198 175.510 0.107 0.000 0.985 232 N CA -0.331 52.791 53.050 0.119 0.000 0.921 232 N CB 1.343 39.900 38.487 0.117 0.000 1.149 232 N HN 0.212 nan 8.380 nan 0.000 0.492 233 I N 2.207 122.845 120.570 0.113 0.000 2.509 233 I HA 0.437 4.610 4.170 0.004 0.000 0.293 233 I C -0.101 176.097 176.117 0.135 0.000 1.020 233 I CA -0.422 60.952 61.300 0.124 0.000 1.088 233 I CB 1.947 40.012 38.000 0.109 0.000 1.267 233 I HN 0.300 nan 8.210 nan 0.000 0.430 234 I N 6.431 127.094 120.570 0.155 0.000 2.330 234 I HA 0.398 4.571 4.170 0.004 0.000 0.289 234 I C -0.668 175.574 176.117 0.208 0.000 1.001 234 I CA -0.527 60.877 61.300 0.172 0.000 1.193 234 I CB 1.315 39.421 38.000 0.177 0.000 1.345 234 I HN 0.382 nan 8.210 nan 0.000 0.461 235 L N 7.928 129.272 121.223 0.203 0.000 2.307 235 L HA 0.647 4.990 4.340 0.004 0.000 0.284 235 L C -1.426 175.597 176.870 0.254 0.000 1.023 235 L CA -0.524 54.455 54.840 0.232 0.000 0.810 235 L CB 1.208 43.385 42.059 0.196 0.000 1.231 235 L HN 0.485 nan 8.230 nan 0.000 0.423 236 L N 5.143 126.526 121.223 0.267 0.000 2.385 236 L HA 0.929 5.271 4.340 0.004 0.000 0.273 236 L C 0.081 177.106 176.870 0.259 0.000 0.990 236 L CA -0.113 54.874 54.840 0.245 0.000 0.821 236 L CB 1.953 44.141 42.059 0.216 0.000 1.279 236 L HN 0.692 nan 8.230 nan 0.000 0.412 237 G N 0.113 109.065 108.800 0.252 0.000 2.684 237 G HA2 0.462 4.424 3.960 0.004 0.000 0.290 237 G HA3 0.462 4.424 3.960 0.004 0.000 0.290 237 G C -1.010 173.992 174.900 0.170 0.000 1.425 237 G CA -0.208 45.036 45.100 0.240 0.000 0.822 237 G HN 0.598 nan 8.290 nan 0.000 0.482 238 D N -1.754 118.749 120.400 0.172 0.000 2.503 238 D HA 0.154 4.796 4.640 0.004 0.000 0.218 238 D C 0.652 177.117 176.300 0.274 0.000 1.183 238 D CA 0.471 54.581 54.000 0.184 0.000 0.827 238 D CB 0.561 41.435 40.800 0.124 0.000 1.034 238 D HN 0.542 nan 8.370 nan 0.000 0.510 239 S N -0.936 114.911 115.700 0.245 0.000 2.661 239 S HA 0.263 4.736 4.470 0.004 0.000 0.285 239 S C 0.913 175.580 174.600 0.112 0.000 1.138 239 S CA -0.608 57.722 58.200 0.217 0.000 0.855 239 S CB 2.622 65.906 63.200 0.139 0.000 1.136 239 S HN -0.208 nan 8.310 nan 0.000 0.484 240 Q N 1.023 120.829 119.800 0.010 0.000 2.096 240 Q HA -0.053 4.290 4.340 0.004 0.000 0.204 240 Q C 2.152 178.164 176.000 0.021 0.000 0.982 240 Q CA 2.271 58.045 55.803 -0.049 0.000 0.850 240 Q CB -1.224 27.513 28.738 -0.002 0.000 0.901 240 Q HN 0.994 nan 8.270 nan 0.000 0.422 241 G N 1.374 110.240 108.800 0.108 0.000 2.450 241 G HA2 -0.251 3.711 3.960 0.004 0.000 0.220 241 G HA3 -0.251 3.711 3.960 0.004 0.000 0.220 241 G C 0.907 175.823 174.900 0.027 0.000 1.130 241 G CA 0.949 46.111 45.100 0.105 0.000 0.760 241 G HN 0.285 nan 8.290 nan 0.000 0.557 242 D N 0.313 120.734 120.400 0.035 0.000 2.309 242 D HA -0.025 4.618 4.640 0.004 0.000 0.212 242 D C 2.407 178.736 176.300 0.048 0.000 0.968 242 D CA 0.224 54.255 54.000 0.052 0.000 0.882 242 D CB -0.082 40.807 40.800 0.147 0.000 0.918 242 D HN 0.322 nan 8.370 nan 0.000 0.503 243 L N 0.050 121.246 121.223 -0.044 0.000 2.456 243 L HA -0.071 4.272 4.340 0.004 0.000 0.224 243 L C 1.325 178.178 176.870 -0.028 0.000 1.148 243 L CA 0.585 55.344 54.840 -0.134 0.000 0.825 243 L CB -0.012 41.877 42.059 -0.284 0.000 0.937 243 L HN -0.105 nan 8.230 nan 0.000 0.450 247 D N 0.712 121.073 120.400 -0.064 0.000 2.264 247 D HA -0.018 4.624 4.640 0.004 0.000 0.208 247 D C 1.830 178.039 176.300 -0.151 0.000 0.966 247 D CA 1.781 55.763 54.000 -0.030 0.000 0.864 247 D CB -0.073 40.821 40.800 0.157 0.000 0.933 247 D HN 0.543 nan 8.370 nan 0.000 0.499 248 G N -0.150 108.448 108.800 -0.336 0.000 2.985 248 G HA2 0.049 4.011 3.960 0.004 0.000 0.209 248 G HA3 0.049 4.011 3.960 0.004 0.000 0.209 248 G C 0.553 175.128 174.900 -0.541 0.000 1.165 248 G CA -0.173 44.683 45.100 -0.407 0.000 0.776 248 G HN 0.098 nan 8.290 nan 0.000 0.541 249 V N 1.811 121.377 119.914 -0.580 0.000 2.470 249 V HA 0.340 4.463 4.120 0.004 0.000 0.276 249 V C 1.752 177.747 176.094 -0.164 0.000 1.040 249 V CA 0.067 62.110 62.300 -0.427 0.000 1.008 249 V CB 0.423 32.041 31.823 -0.342 0.000 0.990 249 V HN 0.402 nan 8.190 nan 0.000 0.477 250 A N 5.524 128.302 122.820 -0.070 0.000 1.891 250 A HA -0.218 4.104 4.320 0.004 0.000 0.221 250 A C 1.087 178.651 177.584 -0.032 0.000 1.394 250 A CA 2.130 54.154 52.037 -0.023 0.000 0.730 250 A CB -0.357 18.649 19.000 0.011 0.000 0.845 250 A HN 0.747 nan 8.150 nan 0.000 0.471 251 N N -1.895 116.788 118.700 -0.027 0.000 2.260 251 N HA 0.508 5.251 4.740 0.004 0.000 0.293 251 N C -1.878 173.614 175.510 -0.030 0.000 1.058 251 N CA -0.257 52.776 53.050 -0.029 0.000 0.824 251 N CB 2.326 40.802 38.487 -0.019 0.000 1.551 251 N HN 0.090 nan 8.380 nan 0.000 0.475 252 V N 2.250 122.139 119.914 -0.042 0.000 2.448 252 V HA 0.295 4.417 4.120 0.004 0.000 0.295 252 V C 1.063 177.111 176.094 -0.076 0.000 1.025 252 V CA -0.382 61.892 62.300 -0.044 0.000 0.859 252 V CB 2.026 33.822 31.823 -0.045 0.000 0.988 252 V HN 0.749 nan 8.190 nan 0.000 0.431 253 E N 2.305 122.451 120.200 -0.089 0.000 2.152 253 E HA 0.182 4.534 4.350 0.004 0.000 0.195 253 E C -0.354 175.948 176.600 -0.497 0.000 0.934 253 E CA 0.229 56.490 56.400 -0.232 0.000 0.869 253 E CB 0.472 30.099 29.700 -0.121 0.000 0.842 253 E HN 0.852 nan 8.360 nan 0.000 0.472 254 H N -0.588 118.489 119.070 0.010 0.000 2.689 254 H HA 0.450 5.009 4.556 0.004 0.000 0.346 254 H C -1.232 174.111 175.328 0.025 0.000 1.037 254 H CA -0.509 55.548 56.048 0.016 0.000 1.234 254 H CB 2.177 31.948 29.762 0.016 0.000 1.572 254 H HN 0.047 nan 8.280 nan 0.000 0.524 255 I N 3.588 124.227 120.570 0.116 0.000 2.498 255 I HA 0.356 4.528 4.170 0.004 0.000 0.290 255 I C -1.632 174.548 176.117 0.104 0.000 1.032 255 I CA -1.145 60.213 61.300 0.097 0.000 1.073 255 I CB 1.242 39.273 38.000 0.053 0.000 1.251 255 I HN 0.433 nan 8.210 nan 0.000 0.426 256 L N 8.114 129.407 121.223 0.117 0.000 2.305 256 L HA 0.522 4.865 4.340 0.004 0.000 0.284 256 L C -1.119 175.835 176.870 0.139 0.000 1.013 256 L CA -0.122 54.791 54.840 0.122 0.000 0.819 256 L CB 1.166 43.301 42.059 0.126 0.000 1.227 256 L HN 0.479 nan 8.230 nan 0.000 0.417 257 K N 6.663 127.153 120.400 0.149 0.000 2.293 257 K HA 0.585 4.908 4.320 0.004 0.000 0.267 257 K C -1.147 175.657 176.600 0.341 0.000 1.010 257 K CA -0.208 56.215 56.287 0.227 0.000 0.875 257 K CB 1.479 34.041 32.500 0.104 0.000 1.106 257 K HN 0.515 nan 8.250 nan 0.000 0.450 258 I N 1.935 122.673 120.570 0.280 0.000 2.389 258 I HA 0.347 4.520 4.170 0.004 0.000 0.288 258 I C 0.215 176.184 176.117 -0.247 0.000 0.999 258 I CA -0.746 60.567 61.300 0.022 0.000 1.129 258 I CB 2.043 40.014 38.000 -0.048 0.000 1.288 258 I HN 0.644 nan 8.210 nan 0.000 0.444 259 G N 5.265 113.638 108.800 -0.711 0.000 2.478 259 G HA2 0.517 4.479 3.960 0.004 0.000 0.317 259 G HA3 0.517 4.479 3.960 0.004 0.000 0.317 259 G C -1.351 173.185 174.900 -0.606 0.000 1.259 259 G CA -0.340 44.040 45.100 -1.200 0.000 0.933 259 G HN 0.368 nan 8.290 nan 0.000 0.478 260 Y N 1.740 121.875 120.300 -0.275 0.000 2.486 260 Y HA 0.267 4.820 4.550 0.005 0.000 0.348 260 Y C 0.356 176.158 175.900 -0.163 0.000 1.000 260 Y CA -0.474 57.517 58.100 -0.181 0.000 1.253 260 Y CB 1.636 40.009 38.460 -0.146 0.000 1.140 260 Y HN 0.387 nan 8.280 nan 0.000 0.526 261 L N 4.989 126.122 121.223 -0.151 0.000 2.270 261 L HA 0.402 4.745 4.340 0.004 0.000 0.286 261 L C 0.191 176.873 176.870 -0.313 0.000 1.059 261 L CA 0.247 54.870 54.840 -0.361 0.000 0.839 261 L CB 0.119 41.839 42.059 -0.565 0.000 1.221 261 L HN 0.581 nan 8.230 nan 0.000 0.431 262 N N 2.217 120.692 118.700 -0.374 0.000 2.356 262 N HA 0.119 4.862 4.740 0.004 0.000 0.178 262 N C -0.523 174.519 175.510 -0.780 0.000 1.075 262 N CA 0.205 52.868 53.050 -0.646 0.000 0.889 262 N CB 0.413 38.360 38.487 -0.900 0.000 0.999 262 N HN 0.591 nan 8.380 nan 0.000 0.464 263 D N -0.699 119.423 120.400 -0.462 0.000 2.648 263 D HA 0.245 4.887 4.640 0.004 0.000 0.244 263 D C -0.680 175.524 176.300 -0.158 0.000 1.244 263 D CA -0.434 53.398 54.000 -0.280 0.000 0.772 263 D CB 1.270 41.962 40.800 -0.180 0.000 1.379 263 D HN -0.137 nan 8.370 nan 0.000 0.428 264 R N 0.823 121.285 120.500 -0.062 0.000 3.322 264 R HA -0.139 4.204 4.340 0.004 0.000 0.253 264 R C 0.933 177.176 176.300 -0.097 0.000 0.987 264 R CA 0.333 56.411 56.100 -0.038 0.000 0.666 264 R CB -2.354 27.950 30.300 0.005 0.000 1.072 264 R HN 0.238 nan 8.270 nan 0.000 0.447 265 V N 0.040 119.884 119.914 -0.116 0.000 2.307 265 V HA -0.240 3.883 4.120 0.004 0.000 0.245 265 V C 2.077 178.111 176.094 -0.100 0.000 1.045 265 V CA 2.292 64.503 62.300 -0.148 0.000 1.024 265 V CB -0.211 31.530 31.823 -0.137 0.000 0.651 265 V HN 0.297 nan 8.190 nan 0.000 0.449 266 D N -0.251 120.113 120.400 -0.060 0.000 2.092 266 D HA -0.190 4.452 4.640 0.004 0.000 0.193 266 D C 2.228 178.515 176.300 -0.021 0.000 0.994 266 D CA 1.532 55.512 54.000 -0.034 0.000 0.828 266 D CB -0.275 40.512 40.800 -0.021 0.000 0.963 266 D HN 0.501 nan 8.370 nan 0.000 0.450 267 E N -0.102 120.089 120.200 -0.015 0.000 2.070 267 E HA -0.172 4.181 4.350 0.004 0.000 0.197 267 E C 1.888 178.498 176.600 0.017 0.000 1.004 267 E CA 0.894 57.296 56.400 0.003 0.000 0.805 267 E CB -0.014 29.691 29.700 0.009 0.000 0.744 267 E HN 0.275 nan 8.360 nan 0.000 0.451 268 L N 0.195 121.412 121.223 -0.010 0.000 2.590 268 L HA 0.007 4.350 4.340 0.004 0.000 0.227 268 L C 2.237 179.139 176.870 0.053 0.000 1.099 268 L CA -0.326 54.538 54.840 0.041 0.000 0.872 268 L CB 0.029 42.087 42.059 -0.002 0.000 1.088 268 L HN 0.181 nan 8.230 nan 0.000 0.479 269 L N 1.164 122.367 121.223 -0.033 0.000 1.990 269 L HA -0.273 4.070 4.340 0.004 0.000 0.213 269 L C 2.454 179.374 176.870 0.083 0.000 1.072 269 L CA 2.243 57.074 54.840 -0.014 0.000 0.755 269 L CB -0.508 41.529 42.059 -0.036 0.000 0.889 269 L HN 0.341 nan 8.230 nan 0.000 0.432 270 E N -0.848 119.394 120.200 0.071 0.000 2.085 270 E HA -0.323 4.030 4.350 0.004 0.000 0.194 270 E C 2.189 178.857 176.600 0.114 0.000 0.994 270 E CA 1.562 58.008 56.400 0.077 0.000 0.801 270 E CB -0.120 29.611 29.700 0.051 0.000 0.743 270 E HN 0.349 nan 8.360 nan 0.000 0.453 271 K N -0.299 120.194 120.400 0.154 0.000 2.057 271 K HA -0.075 4.247 4.320 0.004 0.000 0.206 271 K C 0.156 176.880 176.600 0.207 0.000 1.050 271 K CA 0.835 57.219 56.287 0.161 0.000 0.935 271 K CB -0.523 32.076 32.500 0.164 0.000 0.715 271 K HN 0.091 nan 8.250 nan 0.000 0.439 275 S N -1.065 114.644 115.700 0.015 0.000 2.545 275 S HA 0.194 4.667 4.470 0.004 0.000 0.232 275 S C 0.618 175.123 174.600 -0.158 0.000 1.070 275 S CA -0.038 58.104 58.200 -0.097 0.000 0.923 275 S CB 0.404 63.497 63.200 -0.179 0.000 0.806 275 S HN 0.073 nan 8.310 nan 0.000 0.506 276 Y N 2.737 123.022 120.300 -0.025 0.000 2.320 276 Y HA 0.408 4.961 4.550 0.004 0.000 0.324 276 Y C 1.128 177.039 175.900 0.019 0.000 1.190 276 Y CA -0.722 57.375 58.100 -0.006 0.000 1.215 276 Y CB 0.785 39.246 38.460 0.001 0.000 1.221 276 Y HN 0.044 nan 8.280 nan 0.000 0.486 277 D N 1.647 122.167 120.400 0.200 0.000 2.123 277 D HA -0.011 4.632 4.640 0.004 0.000 0.200 277 D C 0.063 176.442 176.300 0.131 0.000 0.976 277 D CA 1.607 55.688 54.000 0.135 0.000 0.831 277 D CB 0.407 41.279 40.800 0.120 0.000 0.974 277 D HN 0.337 nan 8.370 nan 0.000 0.469 278 I N 1.214 121.858 120.570 0.123 0.000 2.465 278 I HA 0.201 4.374 4.170 0.004 0.000 0.291 278 I C -0.654 175.439 176.117 -0.039 0.000 1.014 278 I CA -0.746 60.578 61.300 0.039 0.000 1.093 278 I CB 2.817 40.814 38.000 -0.005 0.000 1.267 278 I HN -0.373 nan 8.210 nan 0.000 0.431 279 V N 7.132 127.009 119.914 -0.062 0.000 2.417 279 V HA 0.431 4.554 4.120 0.004 0.000 0.291 279 V C -0.127 175.843 176.094 -0.207 0.000 1.024 279 V CA -0.542 61.684 62.300 -0.123 0.000 0.861 279 V CB 1.885 33.705 31.823 -0.006 0.000 0.985 279 V HN 0.469 nan 8.190 nan 0.000 0.436 280 L N 5.525 126.549 121.223 -0.332 0.000 2.295 280 L HA 0.507 4.850 4.340 0.004 0.000 0.281 280 L C -0.496 176.251 176.870 -0.206 0.000 1.018 280 L CA -0.667 53.978 54.840 -0.326 0.000 0.841 280 L CB 1.689 43.398 42.059 -0.583 0.000 1.218 280 L HN 0.368 nan 8.230 nan 0.000 0.424 281 V N 4.439 124.268 119.914 -0.143 0.000 2.385 281 V HA 0.150 4.273 4.120 0.004 0.000 0.269 281 V C 0.499 176.543 176.094 -0.084 0.000 1.043 281 V CA -0.796 61.430 62.300 -0.123 0.000 0.906 281 V CB 0.583 32.340 31.823 -0.111 0.000 0.995 281 V HN 0.765 nan 8.190 nan 0.000 0.467 282 K N 2.362 122.705 120.400 -0.094 0.000 3.451 282 K HA -0.222 4.101 4.320 0.004 0.000 0.273 282 K C -0.083 176.519 176.600 0.004 0.000 0.944 282 K CA 0.557 56.804 56.287 -0.066 0.000 0.734 282 K CB -0.580 31.883 32.500 -0.062 0.000 1.437 282 K HN 0.814 nan 8.250 nan 0.000 0.454 283 E N 1.560 121.797 120.200 0.062 0.000 2.165 283 E HA 0.172 4.524 4.350 0.004 0.000 0.266 283 E C 0.025 176.706 176.600 0.135 0.000 0.889 283 E CA -0.573 55.888 56.400 0.102 0.000 0.756 283 E CB 0.958 30.723 29.700 0.108 0.000 1.131 283 E HN 0.120 nan 8.360 nan 0.000 0.411 284 E N 2.145 122.394 120.200 0.081 0.000 2.437 284 E HA 0.143 4.496 4.350 0.004 0.000 0.195 284 E C -0.403 176.219 176.600 0.037 0.000 1.029 284 E CA -0.008 56.419 56.400 0.044 0.000 0.948 284 E CB 0.155 29.904 29.700 0.082 0.000 1.082 284 E HN 0.429 nan 8.360 nan 0.000 0.456 285 S N -0.843 114.898 115.700 0.068 0.000 2.667 285 S HA 0.518 4.991 4.470 0.004 0.000 0.292 285 S C 0.159 174.806 174.600 0.079 0.000 1.126 285 S CA -0.761 57.474 58.200 0.059 0.000 0.881 285 S CB 1.135 64.371 63.200 0.059 0.000 1.132 285 S HN 0.084 nan 8.310 nan 0.000 0.492 286 L N 1.383 122.631 121.223 0.041 0.000 2.872 286 L HA 0.329 4.671 4.340 0.004 0.000 0.245 286 L C 2.071 178.970 176.870 0.048 0.000 1.211 286 L CA 0.038 54.890 54.840 0.020 0.000 1.013 286 L CB -0.221 41.775 42.059 -0.105 0.000 1.326 286 L HN 0.954 nan 8.230 nan 0.000 0.525 287 E N -0.661 119.561 120.200 0.037 0.000 2.152 287 E HA -0.119 4.233 4.350 0.004 0.000 0.192 287 E C 1.839 178.443 176.600 0.006 0.000 0.983 287 E CA 0.911 57.332 56.400 0.035 0.000 0.818 287 E CB -0.071 29.647 29.700 0.029 0.000 0.758 287 E HN 0.246 nan 8.360 nan 0.000 0.467 288 V N 1.494 121.358 119.914 -0.083 0.000 2.295 288 V HA -0.249 3.873 4.120 0.004 0.000 0.246 288 V C 2.422 178.500 176.094 -0.026 0.000 1.049 288 V CA 1.650 63.828 62.300 -0.202 0.000 1.024 288 V CB -0.199 31.338 31.823 -0.476 0.000 0.648 288 V HN 0.309 nan 8.190 nan 0.000 0.447 289 V N 0.630 120.559 119.914 0.025 0.000 2.295 289 V HA -0.259 3.864 4.120 0.004 0.000 0.246 289 V C 2.353 178.558 176.094 0.186 0.000 1.049 289 V CA 2.488 64.870 62.300 0.135 0.000 1.024 289 V CB -0.675 31.261 31.823 0.189 0.000 0.648 289 V HN 0.630 nan 8.190 nan 0.000 0.447 290 N N 0.955 119.766 118.700 0.185 0.000 2.094 290 N HA -0.171 4.572 4.740 0.004 0.000 0.191 290 N C 2.102 177.687 175.510 0.125 0.000 1.023 290 N CA 1.977 55.127 53.050 0.167 0.000 0.857 290 N CB -0.672 37.905 38.487 0.151 0.000 1.013 290 N HN 0.747 nan 8.380 nan 0.000 0.426 291 S N 0.566 116.345 115.700 0.131 0.000 2.382 291 S HA -0.058 4.415 4.470 0.004 0.000 0.228 291 S C 2.099 176.788 174.600 0.148 0.000 1.027 291 S CA 0.738 59.028 58.200 0.149 0.000 0.991 291 S CB -0.637 62.692 63.200 0.216 0.000 0.823 291 S HN 0.293 nan 8.310 nan 0.000 0.469 292 I N 1.588 122.264 120.570 0.177 0.000 2.252 292 I HA -0.127 4.046 4.170 0.004 0.000 0.245 292 I C 2.486 178.644 176.117 0.069 0.000 1.102 292 I CA 1.100 62.480 61.300 0.133 0.000 1.385 292 I CB -0.498 37.602 38.000 0.165 0.000 1.064 292 I HN 0.262 nan 8.210 nan 0.000 0.414 293 L N 0.197 121.463 121.223 0.071 0.000 2.042 293 L HA -0.272 4.070 4.340 0.004 0.000 0.210 293 L C 2.714 179.574 176.870 -0.017 0.000 1.076 293 L CA 1.402 56.251 54.840 0.015 0.000 0.749 293 L CB -0.676 41.392 42.059 0.016 0.000 0.893 293 L HN 0.302 nan 8.230 nan 0.000 0.432 294 Q N 0.614 120.425 119.800 0.017 0.000 2.061 294 Q HA -0.213 4.130 4.340 0.004 0.000 0.204 294 Q C 2.134 178.128 176.000 -0.009 0.000 0.984 294 Q CA 1.738 57.547 55.803 0.010 0.000 0.846 294 Q CB -0.010 28.751 28.738 0.039 0.000 0.902 294 Q HN 0.242 nan 8.270 nan 0.000 0.421 295 K N -0.804 119.595 120.400 -0.002 0.000 2.148 295 K HA -0.031 4.292 4.320 0.004 0.000 0.204 295 K C 2.075 178.650 176.600 -0.042 0.000 1.050 295 K CA 1.623 57.898 56.287 -0.019 0.000 0.942 295 K CB -0.285 32.202 32.500 -0.022 0.000 0.724 295 K HN 0.278 nan 8.250 nan 0.000 0.446 296 T N 1.586 116.110 114.554 -0.050 0.000 2.939 296 T HA 0.104 4.457 4.350 0.004 0.000 0.254 296 T C 1.331 175.963 174.700 -0.113 0.000 1.041 296 T CA 0.371 62.431 62.100 -0.068 0.000 1.142 296 T CB 0.088 68.926 68.868 -0.050 0.000 0.874 296 T HN -0.023 nan 8.240 nan 0.000 0.452 297 L N 0.000 121.114 121.223 -0.182 0.000 2.949 297 L HA 0.000 4.343 4.340 0.004 0.000 0.249 297 L CA 0.000 54.612 54.840 -0.381 0.000 0.813 297 L CB 0.000 41.667 42.059 -0.653 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502