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 2r8r_1_A DATA FIRST_RESID 0 DATA SEQUENCE ARGRLKVFLG AAPGVGKTYA XLQAAHAQLR QGVRVXAGVV ETHGRAETEA DATA SEQUENCE LLNGLPQQPL LRTEYRGXTL EEXDLDALLK AAPSLVLVDE LAHTNAPGSR DATA SEQUENCE HTKRWQDIQE LLAAGIDVYT TVNVQHLESL NDQVRGITGV QVRETLPDWV DATA SEQUENCE LQEAFDLVLI DLPPRELLER LRDGKVYVPE QARAAIDAFF TQTNLTALRE DATA SEQUENCE XAXQTAAAQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.560 177.584 -0.041 0.000 1.274 0 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 0 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 1 R N 1.045 121.517 120.500 -0.047 0.000 2.590 1 R HA 0.410 4.750 4.340 -0.000 0.000 0.274 1 R C 0.975 177.229 176.300 -0.077 0.000 1.061 1 R CA 0.447 56.520 56.100 -0.045 0.000 1.081 1 R CB 0.692 30.972 30.300 -0.033 0.000 0.984 1 R HN 0.970 nan 8.270 nan 0.000 0.448 2 G N 2.194 110.966 108.800 -0.047 0.000 2.380 2 G HA2 0.032 3.992 3.960 -0.000 0.000 0.242 2 G HA3 0.032 3.992 3.960 -0.000 0.000 0.242 2 G C -0.318 174.535 174.900 -0.079 0.000 1.298 2 G CA -0.449 44.620 45.100 -0.051 0.000 0.878 2 G HN 0.478 nan 8.290 nan 0.000 0.542 3 R N 1.079 121.507 120.500 -0.120 0.000 2.338 3 R HA 0.337 4.677 4.340 -0.000 0.000 0.317 3 R C -0.850 175.470 176.300 0.033 0.000 0.968 3 R CA -0.904 55.102 56.100 -0.156 0.000 0.849 3 R CB 1.856 31.886 30.300 -0.450 0.000 1.128 3 R HN 0.376 nan 8.270 nan 0.000 0.448 4 L N 3.088 124.379 121.223 0.113 0.000 2.275 4 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 4 L C -0.508 176.458 176.870 0.161 0.000 1.046 4 L CA 0.093 55.022 54.840 0.150 0.000 0.805 4 L CB 0.878 43.011 42.059 0.124 0.000 1.193 4 L HN 0.461 nan 8.230 nan 0.000 0.426 5 K N 4.386 124.870 120.400 0.139 0.000 2.307 5 K HA 0.588 4.908 4.320 -0.000 0.000 0.263 5 K C -1.654 174.889 176.600 -0.095 0.000 0.973 5 K CA -0.671 55.579 56.287 -0.061 0.000 0.846 5 K CB 1.340 33.672 32.500 -0.281 0.000 1.100 5 K HN 0.484 nan 8.250 nan 0.000 0.438 6 V N 5.621 125.441 119.914 -0.156 0.000 2.370 6 V HA 0.348 4.468 4.120 -0.000 0.000 0.279 6 V C -0.591 175.379 176.094 -0.206 0.000 1.029 6 V CA -0.704 61.556 62.300 -0.066 0.000 0.870 6 V CB 0.700 32.507 31.823 -0.028 0.000 0.984 6 V HN 0.608 nan 8.190 nan 0.000 0.451 7 F N 5.487 125.423 119.950 -0.023 0.000 2.375 7 F HA 0.448 4.975 4.527 -0.000 0.000 0.362 7 F C 0.043 175.854 175.800 0.018 0.000 1.129 7 F CA -0.327 57.666 58.000 -0.012 0.000 1.154 7 F CB 1.022 40.018 39.000 -0.006 0.000 1.205 7 F HN 0.335 nan 8.300 nan 0.000 0.513 8 L N 3.710 125.006 121.223 0.122 0.000 2.312 8 L HA 0.864 5.204 4.340 -0.000 0.000 0.281 8 L C 0.013 176.950 176.870 0.111 0.000 1.070 8 L CA 0.095 54.993 54.840 0.096 0.000 0.805 8 L CB 1.089 43.172 42.059 0.038 0.000 1.174 8 L HN 0.568 nan 8.230 nan 0.000 0.434 9 G N 2.316 111.184 108.800 0.114 0.000 2.672 9 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 9 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 9 G C -0.117 174.841 174.900 0.096 0.000 1.375 9 G CA -0.163 45.003 45.100 0.110 0.000 0.890 9 G HN 0.911 nan 8.290 nan 0.000 0.476 10 A N -0.646 122.224 122.820 0.082 0.000 2.016 10 A HA 0.682 5.002 4.320 -0.000 0.000 0.217 10 A C 1.275 178.915 177.584 0.093 0.000 1.162 10 A CA 2.018 54.092 52.037 0.061 0.000 0.662 10 A CB -0.274 18.745 19.000 0.032 0.000 0.812 10 A HN 2.212 nan 8.150 nan 0.000 0.450 11 A N -2.024 120.877 122.820 0.135 0.000 2.566 11 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 11 A C -3.270 174.442 177.584 0.213 0.000 1.071 11 A CA -1.241 50.908 52.037 0.187 0.000 0.658 11 A CB -0.006 19.104 19.000 0.183 0.000 1.285 11 A HN -0.064 nan 8.150 nan 0.000 0.427 12 P HA 0.361 nan 4.420 nan 0.000 0.265 12 P C 0.975 178.439 177.300 0.272 0.000 1.193 12 P CA 2.278 65.528 63.100 0.251 0.000 0.765 12 P CB 0.630 32.484 31.700 0.258 0.000 0.823 13 G N 1.722 110.634 108.800 0.186 0.000 2.176 13 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 13 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 13 G C 0.640 175.615 174.900 0.125 0.000 0.986 13 G CA 0.170 45.354 45.100 0.140 0.000 0.643 13 G HN 0.546 nan 8.290 nan 0.000 0.522 14 V N -1.850 118.146 119.914 0.138 0.000 3.306 14 V HA 0.557 4.677 4.120 -0.000 0.000 0.264 14 V C 1.859 178.013 176.094 0.100 0.000 1.149 14 V CA 1.539 63.906 62.300 0.112 0.000 1.143 14 V CB -0.108 31.785 31.823 0.116 0.000 0.767 14 V HN 2.245 nan 8.190 nan 0.000 0.476 15 G N 0.391 109.258 108.800 0.111 0.000 2.135 15 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.183 15 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.183 15 G C 0.558 175.539 174.900 0.135 0.000 1.004 15 G CA 0.344 45.514 45.100 0.117 0.000 0.677 15 G HN 0.485 nan 8.290 nan 0.000 0.512 16 K N -0.366 120.108 120.400 0.123 0.000 2.009 16 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 16 K C 2.580 179.160 176.600 -0.034 0.000 1.049 16 K CA 1.939 58.280 56.287 0.090 0.000 0.929 16 K CB -0.317 32.261 32.500 0.129 0.000 0.714 16 K HN 0.322 nan 8.250 nan 0.000 0.440 17 T N 0.504 115.072 114.554 0.024 0.000 2.708 17 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 17 T C 1.615 176.291 174.700 -0.041 0.000 1.037 17 T CA 1.248 63.331 62.100 -0.028 0.000 1.146 17 T CB -0.427 68.460 68.868 0.031 0.000 0.865 17 T HN 0.253 nan 8.240 nan 0.000 0.435 18 Y N 2.425 122.687 120.300 -0.063 0.000 2.128 18 Y HA 0.042 4.592 4.550 0.000 0.000 0.284 18 Y C 1.566 177.407 175.900 -0.097 0.000 1.154 18 Y CA 0.595 58.665 58.100 -0.049 0.000 1.149 18 Y CB -0.741 37.716 38.460 -0.006 0.000 0.976 18 Y HN 0.236 nan 8.280 nan 0.000 0.505 22 Q N 1.086 120.781 119.800 -0.175 0.000 2.119 22 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 22 Q C 2.204 178.239 176.000 0.058 0.000 0.972 22 Q CA 1.873 57.624 55.803 -0.087 0.000 0.847 22 Q CB -0.064 28.570 28.738 -0.174 0.000 0.903 22 Q HN 0.554 nan 8.270 nan 0.000 0.433 23 A N 1.034 123.906 122.820 0.087 0.000 1.933 23 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 23 A C 2.310 180.081 177.584 0.311 0.000 1.175 23 A CA 1.811 53.999 52.037 0.251 0.000 0.628 23 A CB -0.566 18.660 19.000 0.376 0.000 0.814 23 A HN 0.359 nan 8.150 nan 0.000 0.444 24 A N -1.485 121.470 122.820 0.224 0.000 1.930 24 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 24 A C 2.056 179.596 177.584 -0.073 0.000 1.175 24 A CA 1.439 53.497 52.037 0.034 0.000 0.627 24 A CB -0.842 18.111 19.000 -0.078 0.000 0.815 24 A HN 0.654 nan 8.150 nan 0.000 0.443 25 H N -0.435 118.632 119.070 -0.005 0.000 2.389 25 H HA -0.025 4.531 4.556 0.000 0.000 0.299 25 H C 2.582 177.913 175.328 0.005 0.000 1.081 25 H CA 1.369 57.407 56.048 -0.018 0.000 1.345 25 H CB -0.293 29.443 29.762 -0.043 0.000 1.393 25 H HN 0.524 nan 8.280 nan 0.000 0.520 26 A N 1.267 124.172 122.820 0.143 0.000 1.883 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 26 A C 2.385 180.014 177.584 0.076 0.000 1.186 26 A CA 1.397 53.497 52.037 0.104 0.000 0.624 26 A CB -0.292 18.774 19.000 0.110 0.000 0.822 26 A HN 0.314 nan 8.150 nan 0.000 0.444 27 Q N -0.861 118.981 119.800 0.071 0.000 2.096 27 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 27 Q C 2.108 178.101 176.000 -0.012 0.000 0.982 27 Q CA 1.458 57.276 55.803 0.025 0.000 0.850 27 Q CB -0.770 27.959 28.738 -0.015 0.000 0.901 27 Q HN 0.591 nan 8.270 nan 0.000 0.422 28 L N 1.066 122.269 121.223 -0.035 0.000 2.012 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 28 L C 2.364 179.233 176.870 -0.003 0.000 1.073 28 L CA 1.722 56.534 54.840 -0.046 0.000 0.748 28 L CB -0.288 41.716 42.059 -0.092 0.000 0.891 28 L HN 0.059 nan 8.230 nan 0.000 0.431 29 R N -0.829 119.688 120.500 0.028 0.000 2.120 29 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 29 R C 1.861 178.174 176.300 0.022 0.000 1.123 29 R CA 1.550 57.671 56.100 0.034 0.000 0.975 29 R CB -0.294 30.035 30.300 0.049 0.000 0.866 29 R HN 0.572 nan 8.270 nan 0.000 0.446 30 Q N -0.712 119.101 119.800 0.020 0.000 2.373 30 Q HA 0.106 4.446 4.340 -0.000 0.000 0.206 30 Q C 0.653 176.656 176.000 0.005 0.000 0.942 30 Q CA 0.436 56.249 55.803 0.016 0.000 0.953 30 Q CB 0.935 29.688 28.738 0.023 0.000 1.022 30 Q HN 0.550 nan 8.270 nan 0.000 0.502 31 G N 0.006 108.805 108.800 -0.003 0.000 2.157 31 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 31 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 31 G C 0.184 175.071 174.900 -0.022 0.000 0.982 31 G CA -0.107 44.986 45.100 -0.011 0.000 0.650 31 G HN 0.230 nan 8.290 nan 0.000 0.527 32 V N 1.276 121.172 119.914 -0.030 0.000 2.572 32 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 32 V C 1.351 177.408 176.094 -0.062 0.000 1.039 32 V CA -0.038 62.233 62.300 -0.048 0.000 1.055 32 V CB 0.972 32.760 31.823 -0.060 0.000 0.969 32 V HN 0.377 nan 8.190 nan 0.000 0.482 33 R N 3.648 124.111 120.500 -0.062 0.000 2.441 33 R HA 0.308 4.648 4.340 -0.000 0.000 0.300 33 R C -0.368 175.877 176.300 -0.091 0.000 1.284 33 R CA -0.182 55.878 56.100 -0.067 0.000 1.069 33 R CB 0.150 30.418 30.300 -0.053 0.000 1.087 33 R HN 0.569 nan 8.270 nan 0.000 0.519 37 G N 0.362 109.129 108.800 -0.056 0.000 2.497 37 G HA2 0.444 4.404 3.960 -0.000 0.000 0.210 37 G HA3 0.444 4.404 3.960 -0.000 0.000 0.210 37 G C 0.427 175.293 174.900 -0.056 0.000 1.177 37 G CA 1.086 46.157 45.100 -0.048 0.000 0.822 37 G HN 1.888 nan 8.290 nan 0.000 0.550 38 V N 0.337 120.213 119.914 -0.063 0.000 2.711 38 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 38 V C -1.679 174.362 176.094 -0.088 0.000 1.097 38 V CA -0.659 61.590 62.300 -0.085 0.000 0.906 38 V CB 2.108 33.862 31.823 -0.114 0.000 1.015 38 V HN 0.063 nan 8.190 nan 0.000 0.427 39 V N 6.289 126.142 119.914 -0.101 0.000 2.623 39 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 39 V C -0.746 175.255 176.094 -0.155 0.000 1.054 39 V CA -0.648 61.588 62.300 -0.107 0.000 0.882 39 V CB 2.104 33.875 31.823 -0.087 0.000 1.002 39 V HN 0.869 nan 8.190 nan 0.000 0.424 40 E N 2.740 122.816 120.200 -0.206 0.000 2.046 40 E HA 0.238 4.588 4.350 -0.000 0.000 0.279 40 E C 0.988 177.358 176.600 -0.383 0.000 0.989 40 E CA -0.077 56.083 56.400 -0.401 0.000 0.798 40 E CB 1.655 31.003 29.700 -0.586 0.000 1.086 40 E HN 0.888 nan 8.360 nan 0.000 0.399 41 T N -1.481 112.898 114.554 -0.291 0.000 3.067 41 T HA -0.090 4.260 4.350 -0.000 0.000 0.257 41 T C 0.634 175.257 174.700 -0.129 0.000 1.105 41 T CA 0.068 62.077 62.100 -0.152 0.000 1.104 41 T CB -0.110 68.699 68.868 -0.098 0.000 0.925 41 T HN 0.525 nan 8.240 nan 0.000 0.498 42 H N 1.136 120.100 119.070 -0.177 0.000 2.791 42 H HA -0.164 4.392 4.556 -0.000 0.000 0.302 42 H C 1.551 176.356 175.328 -0.871 0.000 1.198 42 H CA 0.914 56.742 56.048 -0.365 0.000 1.145 42 H CB -1.911 27.785 29.762 -0.110 0.000 1.385 42 H HN 0.879 nan 8.280 nan 0.000 0.409 43 G N -0.375 108.138 108.800 -0.478 0.000 2.184 43 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 43 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 43 G C 0.431 175.208 174.900 -0.206 0.000 0.975 43 G CA 0.373 45.193 45.100 -0.466 0.000 0.642 43 G HN 0.415 nan 8.290 nan 0.000 0.536 44 R N 0.367 120.810 120.500 -0.093 0.000 2.267 44 R HA 0.551 4.891 4.340 -0.000 0.000 0.319 44 R C 1.565 177.885 176.300 0.032 0.000 1.067 44 R CA 0.429 56.561 56.100 0.054 0.000 0.936 44 R CB 0.872 31.241 30.300 0.114 0.000 1.006 44 R HN 0.409 nan 8.270 nan 0.000 0.452 45 A N 3.758 126.602 122.820 0.039 0.000 2.019 45 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 45 A C 1.808 179.423 177.584 0.051 0.000 1.164 45 A CA 1.623 53.679 52.037 0.031 0.000 0.644 45 A CB -0.176 18.840 19.000 0.028 0.000 0.805 45 A HN 0.836 nan 8.150 nan 0.000 0.449 46 E N -1.232 119.014 120.200 0.076 0.000 2.158 46 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 46 E C 1.601 178.318 176.600 0.196 0.000 0.982 46 E CA 1.427 57.904 56.400 0.128 0.000 0.823 46 E CB -0.591 29.182 29.700 0.121 0.000 0.766 46 E HN 0.378 nan 8.360 nan 0.000 0.468 47 T N 0.641 115.305 114.554 0.183 0.000 2.851 47 T HA -0.096 4.254 4.350 -0.000 0.000 0.262 47 T C 1.626 176.364 174.700 0.064 0.000 1.043 47 T CA 1.194 63.394 62.100 0.167 0.000 1.140 47 T CB -0.118 68.851 68.868 0.168 0.000 0.872 47 T HN 0.122 nan 8.240 nan 0.000 0.446 48 E N 1.919 122.141 120.200 0.036 0.000 2.118 48 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 48 E C 2.164 178.776 176.600 0.020 0.000 0.992 48 E CA 1.401 57.805 56.400 0.008 0.000 0.804 48 E CB -0.538 29.157 29.700 -0.009 0.000 0.741 48 E HN 0.451 nan 8.360 nan 0.000 0.458 49 A N 0.091 122.931 122.820 0.033 0.000 1.969 49 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 49 A C 2.294 179.895 177.584 0.028 0.000 1.169 49 A CA 1.102 53.154 52.037 0.026 0.000 0.635 49 A CB -0.540 18.474 19.000 0.023 0.000 0.810 49 A HN 0.323 nan 8.150 nan 0.000 0.445 50 L N -1.123 120.120 121.223 0.034 0.000 2.056 50 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 50 L C 2.525 179.510 176.870 0.192 0.000 1.078 50 L CA 1.048 55.936 54.840 0.080 0.000 0.749 50 L CB -0.485 41.565 42.059 -0.017 0.000 0.901 50 L HN 0.448 nan 8.230 nan 0.000 0.433 51 L N 0.185 121.449 121.223 0.067 0.000 2.083 51 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 51 L C 1.837 178.719 176.870 0.020 0.000 1.083 51 L CA 1.898 56.750 54.840 0.020 0.000 0.752 51 L CB -0.760 41.289 42.059 -0.016 0.000 0.899 51 L HN 0.249 nan 8.230 nan 0.000 0.433 52 N N -1.060 117.658 118.700 0.031 0.000 2.512 52 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 52 N C 1.467 177.000 175.510 0.039 0.000 1.073 52 N CA 0.575 53.637 53.050 0.020 0.000 0.911 52 N CB -0.171 38.324 38.487 0.012 0.000 0.964 52 N HN 0.503 nan 8.380 nan 0.000 0.447 53 G N -0.082 108.776 108.800 0.097 0.000 2.985 53 G HA2 0.171 4.131 3.960 -0.000 0.000 0.209 53 G HA3 0.171 4.131 3.960 -0.000 0.000 0.209 53 G C 0.173 175.106 174.900 0.054 0.000 1.165 53 G CA -0.016 45.170 45.100 0.144 0.000 0.776 53 G HN 0.067 nan 8.290 nan 0.000 0.541 54 L N 0.446 121.644 121.223 -0.041 0.000 2.346 54 L HA 0.412 4.752 4.340 -0.000 0.000 0.274 54 L C -2.345 174.475 176.870 -0.084 0.000 1.007 54 L CA -2.323 52.435 54.840 -0.136 0.000 0.818 54 L CB 2.478 44.408 42.059 -0.215 0.000 1.284 54 L HN -0.185 nan 8.230 nan 0.000 0.424 55 P HA 0.105 nan 4.420 nan 0.000 0.267 55 P C -1.391 175.869 177.300 -0.068 0.000 1.200 55 P CA -0.121 62.940 63.100 -0.065 0.000 0.772 55 P CB 0.439 32.100 31.700 -0.066 0.000 0.855 56 Q N 1.120 120.888 119.800 -0.054 0.000 2.347 56 Q HA 0.387 4.727 4.340 -0.000 0.000 0.271 56 Q C -0.936 175.036 176.000 -0.046 0.000 1.064 56 Q CA -0.879 54.892 55.803 -0.053 0.000 0.800 56 Q CB 2.261 30.970 28.738 -0.048 0.000 1.304 56 Q HN 0.237 nan 8.270 nan 0.000 0.438 57 Q N 3.001 122.773 119.800 -0.047 0.000 2.360 57 Q HA 0.328 4.668 4.340 -0.000 0.000 0.254 57 Q C -2.453 173.524 176.000 -0.038 0.000 0.975 57 Q CA -1.793 53.986 55.803 -0.040 0.000 0.912 57 Q CB 0.904 29.618 28.738 -0.040 0.000 1.212 57 Q HN 0.223 nan 8.270 nan 0.000 0.452 58 P HA -0.087 nan 4.420 nan 0.000 0.263 58 P C -0.773 176.508 177.300 -0.032 0.000 1.175 58 P CA 0.369 63.450 63.100 -0.032 0.000 0.761 58 P CB 0.412 32.097 31.700 -0.026 0.000 0.794 59 L N 2.557 123.759 121.223 -0.034 0.000 2.464 59 L HA 0.157 4.497 4.340 -0.000 0.000 0.264 59 L C 0.646 177.501 176.870 -0.026 0.000 1.199 59 L CA -0.420 54.399 54.840 -0.034 0.000 0.818 59 L CB -0.068 41.968 42.059 -0.038 0.000 1.102 59 L HN 0.205 nan 8.230 nan 0.000 0.473 60 L N 2.289 123.498 121.223 -0.024 0.000 2.281 60 L HA 0.360 4.700 4.340 -0.000 0.000 0.285 60 L C 0.075 176.939 176.870 -0.011 0.000 1.074 60 L CA -0.244 54.585 54.840 -0.018 0.000 0.817 60 L CB 0.634 42.680 42.059 -0.021 0.000 1.168 60 L HN 0.498 nan 8.230 nan 0.000 0.434 61 R N 1.729 122.225 120.500 -0.006 0.000 2.265 61 R HA 0.429 4.769 4.340 -0.000 0.000 0.319 61 R C -0.081 176.224 176.300 0.009 0.000 1.006 61 R CA -0.304 55.797 56.100 0.003 0.000 0.880 61 R CB 1.480 31.781 30.300 0.003 0.000 1.077 61 R HN 0.680 nan 8.270 nan 0.000 0.454 62 T N -0.897 113.669 114.554 0.019 0.000 2.940 62 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 62 T C -0.353 174.381 174.700 0.055 0.000 1.045 62 T CA -1.138 60.981 62.100 0.031 0.000 1.018 62 T CB 1.954 70.837 68.868 0.026 0.000 1.151 62 T HN 0.226 nan 8.240 nan 0.000 0.529 63 E N 0.677 120.919 120.200 0.070 0.000 2.166 63 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 63 E C -1.773 174.924 176.600 0.162 0.000 0.941 63 E CA -0.534 55.918 56.400 0.087 0.000 0.784 63 E CB 2.003 31.733 29.700 0.050 0.000 1.115 63 E HN 0.755 nan 8.360 nan 0.000 0.399 64 Y N 2.195 122.498 120.300 0.004 0.000 2.287 64 Y HA 0.174 4.724 4.550 -0.000 0.000 0.325 64 Y C -0.366 175.537 175.900 0.005 0.000 1.139 64 Y CA -0.604 57.498 58.100 0.003 0.000 1.167 64 Y CB 0.687 39.149 38.460 0.003 0.000 1.158 64 Y HN 0.592 nan 8.280 nan 0.000 0.434 65 R N 3.667 123.926 120.500 -0.402 0.000 3.336 65 R HA -0.160 4.180 4.340 -0.000 0.000 0.260 65 R C 0.586 176.806 176.300 -0.134 0.000 1.032 65 R CA 1.134 57.037 56.100 -0.328 0.000 0.693 65 R CB -1.690 28.321 30.300 -0.481 0.000 1.134 65 R HN 1.600 nan 8.270 nan 0.000 0.433 69 L N 2.873 124.137 121.223 0.067 0.000 2.325 69 L HA 0.620 4.960 4.340 -0.000 0.000 0.279 69 L C 0.358 177.251 176.870 0.038 0.000 1.054 69 L CA -0.686 54.192 54.840 0.063 0.000 0.804 69 L CB 1.290 43.388 42.059 0.065 0.000 1.200 69 L HN 0.592 nan 8.230 nan 0.000 0.436 70 E N 2.251 122.470 120.200 0.032 0.000 2.210 70 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 70 E C -1.018 175.582 176.600 0.001 0.000 0.883 70 E CA -0.696 55.707 56.400 0.004 0.000 0.761 70 E CB 2.585 32.276 29.700 -0.016 0.000 1.156 70 E HN 0.368 nan 8.360 nan 0.000 0.412 74 L N 2.140 123.351 121.223 -0.021 0.000 2.012 74 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 74 L C 1.355 178.217 176.870 -0.014 0.000 1.073 74 L CA 2.196 57.030 54.840 -0.010 0.000 0.748 74 L CB -0.225 41.832 42.059 -0.004 0.000 0.891 74 L HN 0.233 nan 8.230 nan 0.000 0.431 75 D N -0.176 120.209 120.400 -0.026 0.000 2.104 75 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 75 D C 2.208 178.495 176.300 -0.020 0.000 0.994 75 D CA 1.655 55.640 54.000 -0.025 0.000 0.830 75 D CB -0.320 40.460 40.800 -0.033 0.000 0.959 75 D HN 0.507 nan 8.370 nan 0.000 0.452 76 A N 0.138 122.945 122.820 -0.022 0.000 1.930 76 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 76 A C 2.282 179.854 177.584 -0.020 0.000 1.175 76 A CA 0.821 52.845 52.037 -0.021 0.000 0.627 76 A CB -0.672 18.314 19.000 -0.023 0.000 0.815 76 A HN 0.212 nan 8.150 nan 0.000 0.443 77 L N -0.825 120.386 121.223 -0.019 0.000 2.093 77 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 77 L C 2.456 179.317 176.870 -0.015 0.000 1.085 77 L CA 0.862 55.690 54.840 -0.019 0.000 0.755 77 L CB -0.442 41.607 42.059 -0.017 0.000 0.904 77 L HN 0.350 nan 8.230 nan 0.000 0.435 78 L N -0.620 120.597 121.223 -0.009 0.000 2.109 78 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 78 L C 2.613 179.477 176.870 -0.009 0.000 1.086 78 L CA 1.197 56.034 54.840 -0.005 0.000 0.760 78 L CB -0.358 41.702 42.059 0.002 0.000 0.910 78 L HN 0.181 nan 8.230 nan 0.000 0.437 79 K N -0.014 120.379 120.400 -0.012 0.000 2.025 79 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 79 K C 2.190 178.781 176.600 -0.015 0.000 1.049 79 K CA 1.317 57.596 56.287 -0.013 0.000 0.933 79 K CB -0.195 32.296 32.500 -0.015 0.000 0.714 79 K HN 0.248 nan 8.250 nan 0.000 0.438 80 A N 1.058 123.867 122.820 -0.019 0.000 2.015 80 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 80 A C 1.043 178.613 177.584 -0.023 0.000 1.163 80 A CA 0.958 52.982 52.037 -0.022 0.000 0.646 80 A CB -0.397 18.587 19.000 -0.025 0.000 0.806 80 A HN 0.346 nan 8.150 nan 0.000 0.448 81 A N -0.602 122.205 122.820 -0.022 0.000 2.312 81 A HA -0.036 4.284 4.320 -0.000 0.000 0.286 81 A C -1.637 175.928 177.584 -0.031 0.000 1.425 81 A CA 0.512 52.536 52.037 -0.023 0.000 0.748 81 A CB -2.079 16.910 19.000 -0.019 0.000 1.126 81 A HN 0.450 nan 8.150 nan 0.000 0.368 82 P HA 0.287 nan 4.420 nan 0.000 0.273 82 P C 1.243 178.511 177.300 -0.054 0.000 1.250 82 P CA 0.199 63.270 63.100 -0.049 0.000 0.793 82 P CB 0.730 32.394 31.700 -0.060 0.000 1.011 83 S N -0.292 115.369 115.700 -0.065 0.000 2.406 83 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 83 S C 0.454 174.999 174.600 -0.093 0.000 1.030 83 S CA 0.419 58.577 58.200 -0.069 0.000 0.958 83 S CB -0.430 62.730 63.200 -0.066 0.000 0.811 83 S HN 0.337 nan 8.310 nan 0.000 0.489 84 L N 1.958 123.106 121.223 -0.125 0.000 2.438 84 L HA 0.663 5.003 4.340 -0.000 0.000 0.270 84 L C -1.488 175.283 176.870 -0.165 0.000 0.972 84 L CA -0.587 54.141 54.840 -0.187 0.000 0.831 84 L CB 2.021 43.894 42.059 -0.311 0.000 1.273 84 L HN -0.019 nan 8.230 nan 0.000 0.405 85 V N 5.835 125.673 119.914 -0.127 0.000 2.459 85 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 85 V C -0.077 175.976 176.094 -0.068 0.000 1.029 85 V CA -0.647 61.601 62.300 -0.087 0.000 0.874 85 V CB 1.693 33.490 31.823 -0.043 0.000 0.985 85 V HN 0.596 nan 8.190 nan 0.000 0.438 86 L N 5.238 126.422 121.223 -0.065 0.000 2.265 86 L HA 0.615 4.955 4.340 -0.000 0.000 0.288 86 L C -0.685 176.185 176.870 -0.000 0.000 1.058 86 L CA -0.537 54.296 54.840 -0.012 0.000 0.809 86 L CB 1.409 43.444 42.059 -0.041 0.000 1.179 86 L HN 0.366 nan 8.230 nan 0.000 0.429 87 V N 2.306 122.244 119.914 0.040 0.000 2.439 87 V HA 0.188 4.308 4.120 -0.000 0.000 0.277 87 V C -0.267 175.844 176.094 0.028 0.000 1.008 87 V CA -0.770 61.543 62.300 0.020 0.000 0.846 87 V CB 1.518 33.363 31.823 0.037 0.000 1.031 87 V HN 0.641 nan 8.190 nan 0.000 0.441 88 D N 3.480 123.872 120.400 -0.013 0.000 2.423 88 D HA 0.192 4.832 4.640 -0.000 0.000 0.238 88 D C 0.490 176.780 176.300 -0.018 0.000 1.142 88 D CA 0.700 54.693 54.000 -0.012 0.000 0.884 88 D CB 0.705 41.476 40.800 -0.049 0.000 1.199 88 D HN 0.738 nan 8.370 nan 0.000 0.438 89 E N 0.488 120.697 120.200 0.015 0.000 2.484 89 E HA -0.218 4.132 4.350 -0.000 0.000 0.181 89 E C 0.532 177.145 176.600 0.022 0.000 1.458 89 E CA -0.246 56.156 56.400 0.004 0.000 0.667 89 E CB -0.845 28.847 29.700 -0.013 0.000 1.125 89 E HN 0.289 nan 8.360 nan 0.000 0.384 90 L N 0.814 122.057 121.223 0.032 0.000 2.131 90 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 90 L C 2.165 179.089 176.870 0.090 0.000 1.092 90 L CA 2.671 57.551 54.840 0.067 0.000 0.759 90 L CB -0.169 41.920 42.059 0.050 0.000 0.903 90 L HN 0.522 nan 8.230 nan 0.000 0.435 91 A N -2.116 120.697 122.820 -0.013 0.000 2.238 91 A HA -0.075 4.245 4.320 -0.000 0.000 0.208 91 A C 0.706 178.300 177.584 0.017 0.000 1.177 91 A CA -0.019 52.002 52.037 -0.027 0.000 0.804 91 A CB -1.226 17.616 19.000 -0.262 0.000 0.823 91 A HN 0.637 nan 8.150 nan 0.000 0.482 92 H N 0.796 119.828 119.070 -0.063 0.000 3.094 92 H HA 0.157 4.713 4.556 -0.000 0.000 0.320 92 H C -0.206 175.111 175.328 -0.018 0.000 1.000 92 H CA 1.163 57.188 56.048 -0.039 0.000 1.413 92 H CB 0.330 30.074 29.762 -0.029 0.000 1.405 92 H HN 0.102 nan 8.280 nan 0.000 0.586 93 T N 6.675 120.965 114.554 -0.440 0.000 2.743 93 T HA 0.130 4.480 4.350 -0.000 0.000 0.293 93 T C 0.100 174.450 174.700 -0.583 0.000 0.945 93 T CA -0.891 60.992 62.100 -0.361 0.000 1.030 93 T CB 0.080 68.819 68.868 -0.215 0.000 0.912 93 T HN 0.600 nan 8.240 nan 0.000 0.483 94 N N 1.935 120.470 118.700 -0.274 0.000 2.415 94 N HA 0.343 5.083 4.740 -0.000 0.000 0.248 94 N C 0.280 175.701 175.510 -0.149 0.000 1.271 94 N CA -0.337 52.639 53.050 -0.123 0.000 0.913 94 N CB 0.386 38.858 38.487 -0.025 0.000 1.129 94 N HN 0.760 nan 8.380 nan 0.000 0.444 95 A N 1.766 124.542 122.820 -0.073 0.000 2.498 95 A HA 0.242 4.562 4.320 -0.000 0.000 0.239 95 A C -1.970 175.497 177.584 -0.195 0.000 1.068 95 A CA -0.718 51.240 52.037 -0.132 0.000 0.766 95 A CB -0.645 18.322 19.000 -0.054 0.000 1.003 95 A HN 0.444 nan 8.150 nan 0.000 0.497 96 P HA 0.237 nan 4.420 nan 0.000 0.265 96 P C 1.023 178.220 177.300 -0.173 0.000 1.187 96 P CA 1.818 64.733 63.100 -0.309 0.000 0.766 96 P CB 0.509 31.873 31.700 -0.561 0.000 0.820 97 G N 1.073 109.800 108.800 -0.120 0.000 2.175 97 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 97 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 97 G C 0.333 175.181 174.900 -0.087 0.000 0.982 97 G CA -0.059 44.992 45.100 -0.082 0.000 0.641 97 G HN 0.584 nan 8.290 nan 0.000 0.527 98 S N -0.359 115.281 115.700 -0.100 0.000 2.580 98 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 98 S C 1.463 175.978 174.600 -0.142 0.000 1.329 98 S CA 0.087 58.222 58.200 -0.109 0.000 1.036 98 S CB 1.683 64.829 63.200 -0.090 0.000 0.919 98 S HN 0.499 nan 8.310 nan 0.000 0.515 99 R N 1.308 121.677 120.500 -0.219 0.000 2.103 99 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 99 R C -0.168 175.936 176.300 -0.326 0.000 1.142 99 R CA 1.482 57.389 56.100 -0.321 0.000 0.960 99 R CB -0.101 29.900 30.300 -0.498 0.000 0.858 99 R HN 0.731 nan 8.270 nan 0.000 0.439 100 H N -1.981 117.028 119.070 -0.101 0.000 2.573 100 H HA 0.192 4.748 4.556 -0.000 0.000 0.351 100 H C 0.746 175.979 175.328 -0.159 0.000 1.163 100 H CA -0.671 55.288 56.048 -0.147 0.000 1.205 100 H CB 2.171 31.816 29.762 -0.197 0.000 1.605 100 H HN -0.110 nan 8.280 nan 0.000 0.525 101 T N 1.340 115.867 114.554 -0.046 0.000 2.746 101 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 101 T C 0.525 175.136 174.700 -0.150 0.000 1.039 101 T CA 1.197 63.236 62.100 -0.101 0.000 1.142 101 T CB 0.051 68.862 68.868 -0.095 0.000 0.866 101 T HN 0.299 nan 8.240 nan 0.000 0.444 102 K N 0.534 120.775 120.400 -0.266 0.000 2.318 102 K HA 0.412 4.732 4.320 -0.000 0.000 0.249 102 K C 0.721 177.150 176.600 -0.285 0.000 0.942 102 K CA -0.617 55.468 56.287 -0.336 0.000 0.808 102 K CB 1.875 33.961 32.500 -0.690 0.000 1.189 102 K HN -0.058 nan 8.250 nan 0.000 0.428 103 R N 2.053 122.507 120.500 -0.076 0.000 2.152 103 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 103 R C 1.714 178.023 176.300 0.016 0.000 1.117 103 R CA 1.562 57.677 56.100 0.025 0.000 0.981 103 R CB -0.011 30.376 30.300 0.144 0.000 0.870 103 R HN 0.798 nan 8.270 nan 0.000 0.451 104 W N 0.727 122.018 121.300 -0.015 0.000 2.350 104 W HA -0.214 4.446 4.660 -0.000 0.000 0.289 104 W C 1.016 177.494 176.519 -0.068 0.000 1.215 104 W CA 0.684 57.995 57.345 -0.058 0.000 1.236 104 W CB -0.683 28.704 29.460 -0.122 0.000 1.130 104 W HN 0.190 nan 8.180 nan 0.000 0.541 105 Q N 0.931 120.381 119.800 -0.583 0.000 2.119 105 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 105 Q C 1.853 177.601 176.000 -0.420 0.000 0.972 105 Q CA 1.967 57.377 55.803 -0.654 0.000 0.847 105 Q CB -0.328 27.760 28.738 -1.085 0.000 0.903 105 Q HN 0.154 nan 8.270 nan 0.000 0.433 106 D N 0.889 121.189 120.400 -0.166 0.000 2.116 106 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 106 D C 1.796 178.123 176.300 0.044 0.000 0.998 106 D CA 1.112 55.152 54.000 0.067 0.000 0.836 106 D CB -0.226 40.632 40.800 0.098 0.000 0.951 106 D HN 0.238 nan 8.370 nan 0.000 0.449 107 I N 0.793 121.395 120.570 0.054 0.000 2.179 107 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 107 I C 2.419 178.590 176.117 0.091 0.000 1.088 107 I CA 0.963 62.313 61.300 0.084 0.000 1.357 107 I CB -0.156 37.915 38.000 0.118 0.000 1.051 107 I HN -0.034 nan 8.210 nan 0.000 0.409 108 Q N 0.322 120.190 119.800 0.112 0.000 2.124 108 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 108 Q C 2.020 178.066 176.000 0.076 0.000 0.977 108 Q CA 1.543 57.426 55.803 0.133 0.000 0.850 108 Q CB -0.420 28.450 28.738 0.219 0.000 0.901 108 Q HN 0.583 nan 8.270 nan 0.000 0.429 109 E N 0.362 120.584 120.200 0.037 0.000 2.077 109 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 109 E C 2.126 178.757 176.600 0.053 0.000 0.989 109 E CA 0.521 56.952 56.400 0.052 0.000 0.800 109 E CB 0.021 29.781 29.700 0.099 0.000 0.746 109 E HN 0.263 nan 8.360 nan 0.000 0.452 110 L N 0.472 121.725 121.223 0.050 0.000 2.017 110 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 110 L C 2.552 179.440 176.870 0.030 0.000 1.073 110 L CA 0.931 55.792 54.840 0.035 0.000 0.745 110 L CB -0.379 41.698 42.059 0.031 0.000 0.894 110 L HN 0.233 nan 8.230 nan 0.000 0.432 111 L N -0.441 120.809 121.223 0.043 0.000 2.083 111 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 111 L C 2.806 179.695 176.870 0.033 0.000 1.083 111 L CA 1.067 55.930 54.840 0.039 0.000 0.752 111 L CB -0.692 41.406 42.059 0.064 0.000 0.899 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 A N -0.122 122.723 122.820 0.042 0.000 2.015 112 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 112 A C 2.305 179.902 177.584 0.022 0.000 1.163 112 A CA 1.362 53.420 52.037 0.036 0.000 0.646 112 A CB -0.466 18.560 19.000 0.044 0.000 0.806 112 A HN 0.376 nan 8.150 nan 0.000 0.448 113 A N -1.712 121.120 122.820 0.020 0.000 2.238 113 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 113 A C 1.715 179.299 177.584 -0.000 0.000 1.177 113 A CA 1.126 53.169 52.037 0.010 0.000 0.804 113 A CB -0.904 18.102 19.000 0.011 0.000 0.823 113 A HN 1.807 nan 8.150 nan 0.000 0.482 114 G N -0.926 107.872 108.800 -0.003 0.000 2.141 114 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 114 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 114 G C 0.061 174.946 174.900 -0.025 0.000 0.982 114 G CA 0.216 45.306 45.100 -0.017 0.000 0.662 114 G HN 0.475 nan 8.290 nan 0.000 0.527 115 I N 1.817 122.376 120.570 -0.018 0.000 2.371 115 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 115 I C -0.002 176.100 176.117 -0.025 0.000 1.028 115 I CA -0.827 60.458 61.300 -0.026 0.000 1.345 115 I CB 0.737 38.725 38.000 -0.019 0.000 1.407 115 I HN -0.036 nan 8.210 nan 0.000 0.501 116 D N 5.812 126.185 120.400 -0.044 0.000 2.372 116 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 116 D C -0.374 175.916 176.300 -0.016 0.000 1.121 116 D CA 0.133 54.114 54.000 -0.032 0.000 0.898 116 D CB 1.799 42.565 40.800 -0.057 0.000 1.202 116 D HN 0.059 nan 8.370 nan 0.000 0.428 117 V N 2.643 122.595 119.914 0.064 0.000 2.638 117 V HA 0.194 4.314 4.120 -0.000 0.000 0.306 117 V C -0.893 175.393 176.094 0.319 0.000 1.052 117 V CA -0.895 61.472 62.300 0.113 0.000 0.885 117 V CB 1.522 33.407 31.823 0.103 0.000 0.999 117 V HN 0.344 nan 8.190 nan 0.000 0.424 118 Y N 1.966 122.327 120.300 0.101 0.000 2.360 118 Y HA 0.788 5.338 4.550 -0.000 0.000 0.337 118 Y C 0.539 176.542 175.900 0.171 0.000 1.039 118 Y CA -0.939 57.279 58.100 0.198 0.000 1.109 118 Y CB 2.120 40.736 38.460 0.260 0.000 1.201 118 Y HN 0.659 nan 8.280 nan 0.000 0.458 119 T N 1.237 116.014 114.554 0.372 0.000 2.843 119 T HA 0.644 4.994 4.350 -0.000 0.000 0.302 119 T C -0.974 173.892 174.700 0.278 0.000 1.232 119 T CA -0.576 61.668 62.100 0.241 0.000 1.009 119 T CB 1.386 70.348 68.868 0.157 0.000 1.254 119 T HN 0.698 nan 8.240 nan 0.000 0.504 120 T N -0.574 114.087 114.554 0.178 0.000 2.887 120 T HA 0.832 5.182 4.350 -0.000 0.000 0.288 120 T C -1.071 173.703 174.700 0.123 0.000 1.021 120 T CA -0.775 61.430 62.100 0.175 0.000 1.000 120 T CB 1.579 70.522 68.868 0.125 0.000 1.034 120 T HN 0.631 nan 8.240 nan 0.000 0.467 121 V N 1.712 121.704 119.914 0.131 0.000 2.969 121 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 121 V C -1.324 174.870 176.094 0.165 0.000 1.192 121 V CA -1.028 61.343 62.300 0.119 0.000 0.962 121 V CB 2.366 34.238 31.823 0.082 0.000 1.045 121 V HN 1.107 nan 8.190 nan 0.000 0.428 122 N N 2.856 121.707 118.700 0.251 0.000 2.524 122 N HA 0.345 5.085 4.740 -0.000 0.000 0.283 122 N C 0.681 176.312 175.510 0.201 0.000 1.142 122 N CA -0.090 53.101 53.050 0.235 0.000 0.984 122 N CB 1.999 40.630 38.487 0.240 0.000 1.155 122 N HN 0.519 nan 8.380 nan 0.000 0.467 123 V N 2.619 122.596 119.914 0.104 0.000 2.594 123 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 123 V C 2.179 178.285 176.094 0.020 0.000 1.069 123 V CA 1.816 64.150 62.300 0.057 0.000 1.082 123 V CB -0.656 31.185 31.823 0.029 0.000 0.680 123 V HN 0.788 nan 8.190 nan 0.000 0.469 124 Q N -1.607 118.173 119.800 -0.034 0.000 2.297 124 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 124 Q C 1.760 177.652 176.000 -0.179 0.000 0.981 124 Q CA 2.024 57.754 55.803 -0.122 0.000 0.876 124 Q CB -0.605 28.035 28.738 -0.163 0.000 0.921 124 Q HN 0.740 nan 8.270 nan 0.000 0.446 125 H N 0.576 119.666 119.070 0.033 0.000 2.529 125 H HA 0.177 4.733 4.556 -0.000 0.000 0.277 125 H C 0.532 175.857 175.328 -0.005 0.000 0.999 125 H CA 0.190 56.250 56.048 0.021 0.000 1.256 125 H CB 0.105 29.885 29.762 0.029 0.000 1.402 125 H HN 0.219 nan 8.280 nan 0.000 0.566 126 L N 1.844 123.109 121.223 0.070 0.000 2.513 126 L HA -0.071 4.269 4.340 -0.000 0.000 0.272 126 L C 1.739 178.610 176.870 0.001 0.000 1.187 126 L CA 0.169 55.014 54.840 0.008 0.000 0.895 126 L CB 0.806 42.859 42.059 -0.010 0.000 1.147 126 L HN 0.193 nan 8.230 nan 0.000 0.483 127 E N 1.360 121.551 120.200 -0.014 0.000 2.065 127 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 127 E C 2.050 178.652 176.600 0.003 0.000 1.016 127 E CA 1.986 58.386 56.400 0.000 0.000 0.818 127 E CB 0.067 29.764 29.700 -0.004 0.000 0.749 127 E HN 0.890 nan 8.360 nan 0.000 0.453 128 S N 0.356 116.054 115.700 -0.003 0.000 2.440 128 S HA -0.149 4.321 4.470 -0.000 0.000 0.240 128 S C 1.746 176.344 174.600 -0.003 0.000 1.014 128 S CA 0.945 59.145 58.200 -0.000 0.000 0.980 128 S CB -0.227 62.971 63.200 -0.003 0.000 0.775 128 S HN 0.220 nan 8.310 nan 0.000 0.499 129 L N 0.959 122.178 121.223 -0.006 0.000 2.640 129 L HA 0.249 4.589 4.340 -0.000 0.000 0.230 129 L C 2.441 179.304 176.870 -0.011 0.000 1.123 129 L CA -0.052 54.781 54.840 -0.011 0.000 0.900 129 L CB -0.483 41.566 42.059 -0.015 0.000 1.146 129 L HN 0.387 nan 8.230 nan 0.000 0.484 130 N N 1.148 119.846 118.700 -0.003 0.000 2.043 130 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 130 N C 1.036 176.546 175.510 -0.001 0.000 1.037 130 N CA 2.000 55.050 53.050 0.000 0.000 0.851 130 N CB 0.229 38.724 38.487 0.013 0.000 1.027 130 N HN 0.296 nan 8.380 nan 0.000 0.422 131 D N 0.567 120.967 120.400 -0.000 0.000 2.117 131 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 131 D C 1.906 178.200 176.300 -0.009 0.000 0.982 131 D CA 0.702 54.701 54.000 -0.002 0.000 0.828 131 D CB -0.464 40.337 40.800 0.001 0.000 0.967 131 D HN 0.435 nan 8.370 nan 0.000 0.464 132 Q N 0.541 120.332 119.800 -0.014 0.000 2.061 132 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 132 Q C 2.123 178.103 176.000 -0.033 0.000 0.984 132 Q CA 1.300 57.089 55.803 -0.024 0.000 0.846 132 Q CB 0.077 28.800 28.738 -0.025 0.000 0.902 132 Q HN 0.093 nan 8.270 nan 0.000 0.421 133 V N 0.786 120.682 119.914 -0.031 0.000 2.287 133 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 133 V C 2.462 178.542 176.094 -0.024 0.000 1.053 133 V CA 2.275 64.553 62.300 -0.037 0.000 1.027 133 V CB -0.720 31.090 31.823 -0.022 0.000 0.646 133 V HN 0.388 nan 8.190 nan 0.000 0.447 134 R N 0.324 120.819 120.500 -0.008 0.000 2.096 134 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 134 R C 2.328 178.623 176.300 -0.008 0.000 1.127 134 R CA 1.630 57.731 56.100 0.002 0.000 0.968 134 R CB -0.695 29.610 30.300 0.008 0.000 0.861 134 R HN 0.539 nan 8.270 nan 0.000 0.440 135 G N 0.450 109.240 108.800 -0.016 0.000 2.432 135 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 135 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 135 G C 1.369 176.249 174.900 -0.033 0.000 1.135 135 G CA 0.663 45.751 45.100 -0.020 0.000 0.767 135 G HN 0.279 nan 8.290 nan 0.000 0.550 136 I N 0.744 121.284 120.570 -0.050 0.000 2.385 136 I HA -0.044 4.126 4.170 -0.000 0.000 0.244 136 I C 3.047 179.112 176.117 -0.087 0.000 1.089 136 I CA 1.647 62.902 61.300 -0.076 0.000 1.410 136 I CB -0.064 37.873 38.000 -0.105 0.000 1.117 136 I HN 0.277 nan 8.210 nan 0.000 0.429 137 T N -2.245 112.255 114.554 -0.090 0.000 3.067 137 T HA 0.171 4.521 4.350 -0.000 0.000 0.257 137 T C 1.675 176.370 174.700 -0.008 0.000 1.105 137 T CA 0.582 62.630 62.100 -0.086 0.000 1.104 137 T CB 0.291 69.108 68.868 -0.086 0.000 0.925 137 T HN 0.512 nan 8.240 nan 0.000 0.498 138 G N 0.871 109.672 108.800 0.001 0.000 2.196 138 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.268 138 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.268 138 G C 0.092 175.016 174.900 0.040 0.000 0.975 138 G CA 0.292 45.402 45.100 0.018 0.000 0.648 138 G HN 0.783 nan 8.290 nan 0.000 0.538 139 V N 0.610 120.563 119.914 0.066 0.000 2.427 139 V HA 0.529 4.649 4.120 -0.000 0.000 0.286 139 V C 0.586 176.715 176.094 0.058 0.000 1.034 139 V CA -0.610 61.738 62.300 0.080 0.000 0.893 139 V CB 1.770 33.676 31.823 0.139 0.000 0.982 139 V HN 0.449 nan 8.190 nan 0.000 0.452 140 Q N 3.336 123.161 119.800 0.041 0.000 2.289 140 Q HA 0.246 4.586 4.340 -0.000 0.000 0.273 140 Q C -0.743 175.273 176.000 0.027 0.000 1.029 140 Q CA 0.072 55.894 55.803 0.031 0.000 0.896 140 Q CB 1.111 29.867 28.738 0.030 0.000 1.182 140 Q HN 0.633 nan 8.270 nan 0.000 0.385 141 V N 6.868 126.793 119.914 0.020 0.000 2.353 141 V HA 0.201 4.321 4.120 -0.000 0.000 0.264 141 V C 0.812 176.935 176.094 0.048 0.000 1.049 141 V CA -0.151 62.156 62.300 0.012 0.000 0.896 141 V CB 0.799 32.602 31.823 -0.034 0.000 1.025 141 V HN 0.871 nan 8.190 nan 0.000 0.475 142 R N 2.083 122.622 120.500 0.064 0.000 2.140 142 R HA 0.136 4.476 4.340 -0.000 0.000 0.213 142 R C 0.362 176.714 176.300 0.086 0.000 1.059 142 R CA 0.446 56.585 56.100 0.066 0.000 1.000 142 R CB 0.444 30.775 30.300 0.051 0.000 0.910 142 R HN 0.660 nan 8.270 nan 0.000 0.455 143 E N 1.738 122.021 120.200 0.138 0.000 2.046 143 E HA 0.079 4.429 4.350 -0.000 0.000 0.279 143 E C -0.523 176.219 176.600 0.235 0.000 0.989 143 E CA -0.208 56.276 56.400 0.140 0.000 0.798 143 E CB 1.384 31.137 29.700 0.088 0.000 1.086 143 E HN 0.129 nan 8.360 nan 0.000 0.399 144 T N 0.384 115.032 114.554 0.156 0.000 2.950 144 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 144 T C -0.611 174.153 174.700 0.107 0.000 1.035 144 T CA -0.964 61.222 62.100 0.144 0.000 1.028 144 T CB 1.387 70.311 68.868 0.093 0.000 1.109 144 T HN 0.201 nan 8.240 nan 0.000 0.514 145 L N 1.619 122.860 121.223 0.029 0.000 2.409 145 L HA 0.624 4.964 4.340 -0.000 0.000 0.272 145 L C -2.904 173.803 176.870 -0.271 0.000 0.980 145 L CA -2.208 52.550 54.840 -0.137 0.000 0.826 145 L CB 1.937 43.920 42.059 -0.127 0.000 1.268 145 L HN 0.445 nan 8.230 nan 0.000 0.407 146 P HA 0.191 nan 4.420 nan 0.000 0.268 146 P C -0.396 176.560 177.300 -0.574 0.000 1.204 146 P CA -0.006 62.786 63.100 -0.514 0.000 0.768 146 P CB 0.677 31.921 31.700 -0.760 0.000 0.842 147 D N 2.266 122.506 120.400 -0.267 0.000 2.158 147 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 147 D C 1.642 177.830 176.300 -0.187 0.000 0.995 147 D CA 1.244 55.140 54.000 -0.174 0.000 0.846 147 D CB -0.543 40.229 40.800 -0.048 0.000 0.941 147 D HN 0.617 nan 8.370 nan 0.000 0.456 148 W N 0.748 121.962 121.300 -0.142 0.000 2.392 148 W HA -0.123 4.537 4.660 0.000 0.000 0.279 148 W C 1.236 177.657 176.519 -0.163 0.000 1.225 148 W CA 0.291 57.556 57.345 -0.135 0.000 1.233 148 W CB -1.011 28.374 29.460 -0.126 0.000 1.122 148 W HN -0.137 nan 8.180 nan 0.000 0.561 149 V N 2.440 121.710 119.914 -1.073 0.000 2.343 149 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 149 V C 2.608 178.494 176.094 -0.346 0.000 1.051 149 V CA 2.237 63.967 62.300 -0.950 0.000 1.036 149 V CB -0.998 30.053 31.823 -1.287 0.000 0.654 149 V HN 0.289 nan 8.190 nan 0.000 0.451 150 L N -0.723 120.327 121.223 -0.289 0.000 2.131 150 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 150 L C 2.599 179.433 176.870 -0.061 0.000 1.087 150 L CA 1.422 56.181 54.840 -0.135 0.000 0.767 150 L CB -0.215 41.773 42.059 -0.119 0.000 0.917 150 L HN 0.312 nan 8.230 nan 0.000 0.441 151 Q N -0.131 119.648 119.800 -0.036 0.000 2.124 151 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 151 Q C 1.441 177.464 176.000 0.040 0.000 0.977 151 Q CA 1.804 57.614 55.803 0.012 0.000 0.850 151 Q CB -0.003 28.762 28.738 0.046 0.000 0.901 151 Q HN 0.598 nan 8.270 nan 0.000 0.429 152 E N 0.158 120.408 120.200 0.085 0.000 2.465 152 E HA 0.184 4.534 4.350 -0.000 0.000 0.191 152 E C -0.274 176.388 176.600 0.104 0.000 1.053 152 E CA -0.353 56.115 56.400 0.114 0.000 0.869 152 E CB 0.412 30.235 29.700 0.205 0.000 0.977 152 E HN 0.207 nan 8.360 nan 0.000 0.483 153 A N 0.657 123.514 122.820 0.062 0.000 2.511 153 A HA -0.018 4.302 4.320 -0.000 0.000 0.242 153 A C 0.593 178.242 177.584 0.108 0.000 1.069 153 A CA -0.180 51.904 52.037 0.078 0.000 0.763 153 A CB -0.002 19.012 19.000 0.023 0.000 1.001 153 A HN 0.296 nan 8.150 nan 0.000 0.498 154 F N 1.103 121.054 119.950 0.002 0.000 2.095 154 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 154 F C 0.365 176.146 175.800 -0.032 0.000 1.104 154 F CA 2.123 60.121 58.000 -0.003 0.000 1.232 154 F CB 0.294 39.301 39.000 0.012 0.000 0.987 154 F HN 0.546 nan 8.300 nan 0.000 0.475 155 D N -0.263 120.170 120.400 0.055 0.000 2.819 155 D HA 0.395 5.035 4.640 -0.000 0.000 0.232 155 D C -1.538 174.683 176.300 -0.132 0.000 1.160 155 D CA -0.333 53.617 54.000 -0.085 0.000 0.858 155 D CB 2.388 43.169 40.800 -0.032 0.000 1.610 155 D HN 0.017 nan 8.370 nan 0.000 0.481 156 L N 2.002 123.124 121.223 -0.168 0.000 2.409 156 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 156 L C -1.609 175.133 176.870 -0.213 0.000 0.980 156 L CA -0.726 54.005 54.840 -0.181 0.000 0.826 156 L CB 1.914 43.906 42.059 -0.111 0.000 1.268 156 L HN 0.174 nan 8.230 nan 0.000 0.407 157 V N 6.160 125.900 119.914 -0.291 0.000 2.487 157 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 157 V C -0.877 175.162 176.094 -0.091 0.000 1.028 157 V CA -0.735 61.433 62.300 -0.221 0.000 0.860 157 V CB 1.896 33.520 31.823 -0.331 0.000 0.991 157 V HN 0.728 nan 8.190 nan 0.000 0.427 158 L N 8.194 129.398 121.223 -0.031 0.000 2.313 158 L HA 0.494 4.834 4.340 -0.000 0.000 0.282 158 L C -0.362 176.546 176.870 0.064 0.000 1.092 158 L CA 0.346 55.199 54.840 0.021 0.000 0.831 158 L CB 0.700 42.766 42.059 0.010 0.000 1.159 158 L HN 0.501 nan 8.230 nan 0.000 0.442 159 I N 4.632 125.264 120.570 0.104 0.000 2.307 159 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 159 I C -0.241 175.931 176.117 0.093 0.000 1.021 159 I CA -0.386 60.989 61.300 0.125 0.000 1.224 159 I CB 0.894 38.999 38.000 0.176 0.000 1.376 159 I HN 0.574 nan 8.210 nan 0.000 0.470 160 D N 6.235 126.679 120.400 0.074 0.000 2.252 160 D HA 0.727 5.367 4.640 -0.000 0.000 0.245 160 D C -1.436 174.897 176.300 0.055 0.000 1.009 160 D CA -0.360 53.674 54.000 0.056 0.000 0.870 160 D CB 1.985 42.809 40.800 0.040 0.000 1.251 160 D HN 0.317 nan 8.370 nan 0.000 0.460 161 L N 3.168 124.421 121.223 0.049 0.000 2.565 161 L HA 0.484 4.824 4.340 -0.000 0.000 0.261 161 L C -2.646 174.246 176.870 0.038 0.000 0.932 161 L CA -1.564 53.303 54.840 0.045 0.000 0.878 161 L CB 2.277 44.370 42.059 0.056 0.000 1.333 161 L HN 0.315 nan 8.230 nan 0.000 0.409 162 P HA 0.186 nan 4.420 nan 0.000 0.264 162 P C -2.205 175.113 177.300 0.030 0.000 1.193 162 P CA -0.822 62.292 63.100 0.023 0.000 0.763 162 P CB 0.233 31.943 31.700 0.016 0.000 0.810 163 P HA -0.204 nan 4.420 nan 0.000 0.216 163 P C 1.623 178.947 177.300 0.040 0.000 1.154 163 P CA 1.401 64.521 63.100 0.033 0.000 0.865 163 P CB -0.024 31.680 31.700 0.007 0.000 0.789 164 R N 0.170 120.685 120.500 0.024 0.000 2.091 164 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 164 R C 2.226 178.539 176.300 0.022 0.000 1.136 164 R CA 1.843 57.956 56.100 0.021 0.000 0.959 164 R CB -0.565 29.742 30.300 0.011 0.000 0.856 164 R HN 0.243 nan 8.270 nan 0.000 0.437 165 E N 0.065 120.278 120.200 0.022 0.000 2.072 165 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 165 E C 2.018 178.633 176.600 0.026 0.000 0.985 165 E CA 0.767 57.178 56.400 0.017 0.000 0.801 165 E CB -0.030 29.680 29.700 0.016 0.000 0.750 165 E HN 0.156 nan 8.360 nan 0.000 0.452 166 L N 1.032 122.286 121.223 0.052 0.000 2.042 166 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 166 L C 2.096 179.009 176.870 0.072 0.000 1.076 166 L CA 1.509 56.400 54.840 0.085 0.000 0.749 166 L CB -0.462 41.688 42.059 0.153 0.000 0.893 166 L HN 0.229 nan 8.230 nan 0.000 0.432 167 L N -0.932 120.337 121.223 0.077 0.000 2.079 167 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 167 L C 2.496 179.359 176.870 -0.011 0.000 1.081 167 L CA 1.452 56.319 54.840 0.046 0.000 0.752 167 L CB -0.552 41.539 42.059 0.054 0.000 0.896 167 L HN 0.359 nan 8.230 nan 0.000 0.433 168 E N -0.188 120.006 120.200 -0.009 0.000 2.072 168 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 168 E C 2.371 178.941 176.600 -0.051 0.000 0.985 168 E CA 0.873 57.256 56.400 -0.027 0.000 0.801 168 E CB 0.036 29.725 29.700 -0.018 0.000 0.750 168 E HN 0.396 nan 8.360 nan 0.000 0.452 169 R N 0.321 120.791 120.500 -0.049 0.000 2.091 169 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 169 R C 2.494 178.705 176.300 -0.148 0.000 1.136 169 R CA 1.006 57.059 56.100 -0.079 0.000 0.959 169 R CB -0.440 29.829 30.300 -0.051 0.000 0.856 169 R HN 0.134 nan 8.270 nan 0.000 0.437 170 L N 1.306 122.423 121.223 -0.176 0.000 1.994 170 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 170 L C 2.468 179.208 176.870 -0.215 0.000 1.071 170 L CA 1.775 56.446 54.840 -0.282 0.000 0.745 170 L CB -0.488 41.348 42.059 -0.372 0.000 0.892 170 L HN 0.027 nan 8.230 nan 0.000 0.431 171 R N -0.627 119.788 120.500 -0.140 0.000 2.091 171 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 171 R C 1.166 177.403 176.300 -0.104 0.000 1.136 171 R CA 1.864 57.902 56.100 -0.104 0.000 0.959 171 R CB -0.331 29.929 30.300 -0.066 0.000 0.856 171 R HN 0.433 nan 8.270 nan 0.000 0.437 172 D N -0.965 119.372 120.400 -0.105 0.000 2.336 172 D HA 0.087 4.727 4.640 -0.000 0.000 0.229 172 D C 0.678 176.907 176.300 -0.118 0.000 1.061 172 D CA 0.980 54.926 54.000 -0.089 0.000 0.875 172 D CB 0.399 41.158 40.800 -0.068 0.000 0.904 172 D HN 0.549 nan 8.370 nan 0.000 0.525 173 G N 1.264 109.952 108.800 -0.185 0.000 2.160 173 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.244 173 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.244 173 G C 1.014 175.666 174.900 -0.413 0.000 1.022 173 G CA 0.338 45.277 45.100 -0.268 0.000 0.741 173 G HN 0.371 nan 8.290 nan 0.000 0.508 174 K N -1.052 119.130 120.400 -0.364 0.000 2.353 174 K HA 0.390 4.710 4.320 -0.000 0.000 0.195 174 K C 0.545 176.934 176.600 -0.352 0.000 1.031 174 K CA 0.371 56.497 56.287 -0.269 0.000 1.079 174 K CB 1.232 33.677 32.500 -0.091 0.000 0.857 174 K HN 0.284 nan 8.250 nan 0.000 0.535 175 V N 2.017 121.604 119.914 -0.545 0.000 2.378 175 V HA 0.306 4.426 4.120 -0.000 0.000 0.288 175 V C -1.081 174.683 176.094 -0.549 0.000 1.016 175 V CA -0.938 61.138 62.300 -0.372 0.000 0.840 175 V CB 0.463 32.094 31.823 -0.320 0.000 0.994 175 V HN 0.071 nan 8.190 nan 0.000 0.431 176 Y N 3.148 123.339 120.300 -0.181 0.000 2.341 176 Y HA 0.693 5.243 4.550 -0.000 0.000 0.338 176 Y C -0.054 175.637 175.900 -0.349 0.000 0.965 176 Y CA -1.249 56.718 58.100 -0.221 0.000 1.108 176 Y CB 2.029 40.399 38.460 -0.150 0.000 1.180 176 Y HN 0.347 nan 8.280 nan 0.000 0.458 177 V N 4.925 124.779 119.914 -0.100 0.000 2.327 177 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 177 V C -1.751 174.323 176.094 -0.034 0.000 1.019 177 V CA -1.437 60.806 62.300 -0.094 0.000 0.814 177 V CB 0.949 32.752 31.823 -0.034 0.000 1.040 177 V HN 0.701 nan 8.190 nan 0.000 0.440 178 P HA -0.182 nan 4.420 nan 0.000 0.215 178 P C 0.915 178.245 177.300 0.049 0.000 1.157 178 P CA 1.368 64.498 63.100 0.051 0.000 0.868 178 P CB 0.403 32.170 31.700 0.111 0.000 0.788 179 E N -0.558 119.672 120.200 0.050 0.000 2.394 179 E HA 0.080 4.430 4.350 -0.000 0.000 0.191 179 E C 0.124 176.741 176.600 0.029 0.000 1.044 179 E CA -0.222 56.208 56.400 0.049 0.000 0.939 179 E CB -0.095 29.644 29.700 0.065 0.000 1.089 179 E HN 0.215 nan 8.360 nan 0.000 0.456 180 Q N 1.306 121.116 119.800 0.016 0.000 2.309 180 Q HA 0.445 4.785 4.340 -0.000 0.000 0.270 180 Q C -0.729 175.282 176.000 0.018 0.000 1.023 180 Q CA -0.471 55.337 55.803 0.008 0.000 0.758 180 Q CB 2.096 30.824 28.738 -0.016 0.000 1.247 180 Q HN 0.328 nan 8.270 nan 0.000 0.455 181 A N 2.312 125.146 122.820 0.024 0.000 2.366 181 A HA 0.174 4.494 4.320 -0.000 0.000 0.249 181 A C 1.301 178.903 177.584 0.030 0.000 1.084 181 A CA -0.024 52.028 52.037 0.025 0.000 0.794 181 A CB 0.438 19.453 19.000 0.025 0.000 1.034 181 A HN 0.905 nan 8.150 nan 0.000 0.491 182 R N 0.760 121.274 120.500 0.023 0.000 2.112 182 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 182 R C 2.193 178.517 176.300 0.040 0.000 1.137 182 R CA 2.235 58.349 56.100 0.023 0.000 0.944 182 R CB -0.571 29.736 30.300 0.012 0.000 0.857 182 R HN 0.860 nan 8.270 nan 0.000 0.435 183 A N 0.218 123.061 122.820 0.038 0.000 1.948 183 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 183 A C 2.309 179.934 177.584 0.068 0.000 1.177 183 A CA 1.981 54.045 52.037 0.046 0.000 0.636 183 A CB -0.775 18.246 19.000 0.036 0.000 0.815 183 A HN 0.590 nan 8.150 nan 0.000 0.449 184 A N -0.326 122.537 122.820 0.071 0.000 1.897 184 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 184 A C 2.105 179.784 177.584 0.157 0.000 1.181 184 A CA 1.278 53.371 52.037 0.093 0.000 0.620 184 A CB -0.523 18.513 19.000 0.060 0.000 0.821 184 A HN 0.481 nan 8.150 nan 0.000 0.443 185 I N 0.131 120.793 120.570 0.154 0.000 2.179 185 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 185 I C 1.796 178.108 176.117 0.325 0.000 1.088 185 I CA 1.592 63.054 61.300 0.271 0.000 1.357 185 I CB -0.509 37.562 38.000 0.119 0.000 1.051 185 I HN 0.222 nan 8.210 nan 0.000 0.409 186 D N 1.104 121.610 120.400 0.178 0.000 2.144 186 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 186 D C 2.197 178.590 176.300 0.155 0.000 0.984 186 D CA 1.498 55.586 54.000 0.147 0.000 0.834 186 D CB -0.184 40.663 40.800 0.079 0.000 0.955 186 D HN 0.360 nan 8.370 nan 0.000 0.465 187 A N -0.639 122.272 122.820 0.151 0.000 2.014 187 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 187 A C 1.934 179.593 177.584 0.125 0.000 1.163 187 A CA 0.619 52.724 52.037 0.114 0.000 0.652 187 A CB -0.576 18.481 19.000 0.096 0.000 0.808 187 A HN 0.245 nan 8.150 nan 0.000 0.449 188 F N -1.155 118.812 119.950 0.028 0.000 2.188 188 F HA 0.271 4.798 4.527 -0.000 0.000 0.289 188 F C 0.240 175.935 175.800 -0.174 0.000 1.082 188 F CA 0.306 58.249 58.000 -0.095 0.000 1.282 188 F CB 0.110 39.029 39.000 -0.135 0.000 1.060 188 F HN 0.079 nan 8.300 nan 0.000 0.493 189 F N 2.156 122.229 119.950 0.205 0.000 2.567 189 F HA 0.232 4.759 4.527 -0.000 0.000 0.352 189 F C 0.483 176.289 175.800 0.009 0.000 1.229 189 F CA -0.204 57.858 58.000 0.103 0.000 1.228 189 F CB -0.466 38.621 39.000 0.145 0.000 1.568 189 F HN -0.130 nan 8.300 nan 0.000 0.634 190 T N -2.127 112.439 114.554 0.021 0.000 2.930 190 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 190 T C 0.773 175.455 174.700 -0.030 0.000 1.052 190 T CA -0.754 61.351 62.100 0.008 0.000 1.017 190 T CB 1.925 70.779 68.868 -0.025 0.000 1.137 190 T HN 0.256 nan 8.240 nan 0.000 0.511 191 Q N 0.863 120.656 119.800 -0.013 0.000 2.061 191 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 191 Q C 2.153 178.122 176.000 -0.052 0.000 0.984 191 Q CA 2.656 58.446 55.803 -0.021 0.000 0.846 191 Q CB -1.264 27.468 28.738 -0.010 0.000 0.902 191 Q HN 0.869 nan 8.270 nan 0.000 0.421 192 T N 0.973 115.491 114.554 -0.059 0.000 2.674 192 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 192 T C 1.474 176.104 174.700 -0.116 0.000 1.039 192 T CA 1.436 63.492 62.100 -0.073 0.000 1.150 192 T CB -0.343 68.487 68.868 -0.063 0.000 0.864 192 T HN 0.354 nan 8.240 nan 0.000 0.427 193 N N 1.166 119.766 118.700 -0.167 0.000 2.142 193 N HA 0.048 4.788 4.740 -0.000 0.000 0.186 193 N C 1.867 177.193 175.510 -0.308 0.000 1.023 193 N CA 0.813 53.699 53.050 -0.274 0.000 0.852 193 N CB -0.545 37.696 38.487 -0.411 0.000 0.998 193 N HN 0.337 nan 8.380 nan 0.000 0.424 194 L N 0.335 121.401 121.223 -0.262 0.000 2.141 194 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 194 L C 2.077 178.876 176.870 -0.117 0.000 1.094 194 L CA 0.924 55.642 54.840 -0.203 0.000 0.763 194 L CB -0.620 41.374 42.059 -0.109 0.000 0.908 194 L HN 0.134 nan 8.230 nan 0.000 0.437 195 T N -0.057 114.441 114.554 -0.093 0.000 2.746 195 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 195 T C 2.055 176.712 174.700 -0.071 0.000 1.039 195 T CA 1.344 63.405 62.100 -0.064 0.000 1.142 195 T CB -0.178 68.659 68.868 -0.052 0.000 0.866 195 T HN 0.444 nan 8.240 nan 0.000 0.444 196 A N 1.171 123.933 122.820 -0.096 0.000 1.877 196 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 196 A C 2.284 179.812 177.584 -0.093 0.000 1.186 196 A CA 1.295 53.276 52.037 -0.093 0.000 0.620 196 A CB -0.865 18.067 19.000 -0.113 0.000 0.822 196 A HN 0.471 nan 8.150 nan 0.000 0.443 197 L N -1.121 120.027 121.223 -0.125 0.000 2.093 197 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 197 L C 2.746 179.585 176.870 -0.052 0.000 1.085 197 L CA 1.541 56.320 54.840 -0.101 0.000 0.755 197 L CB -0.418 41.553 42.059 -0.146 0.000 0.904 197 L HN 0.466 nan 8.230 nan 0.000 0.435 198 R N 0.733 121.205 120.500 -0.047 0.000 2.081 198 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 198 R C 1.286 177.575 176.300 -0.018 0.000 1.131 198 R CA 0.944 57.032 56.100 -0.020 0.000 0.960 198 R CB -0.042 30.248 30.300 -0.016 0.000 0.856 198 R HN 0.376 nan 8.270 nan 0.000 0.436 204 T N 1.546 116.092 114.554 -0.014 0.000 2.684 204 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 204 T C 1.762 176.450 174.700 -0.019 0.000 1.036 204 T CA 1.810 63.901 62.100 -0.015 0.000 1.148 204 T CB -0.318 68.543 68.868 -0.011 0.000 0.863 204 T HN 0.416 nan 8.240 nan 0.000 0.436 205 A N 1.155 123.964 122.820 -0.018 0.000 1.972 205 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 205 A C 2.578 180.145 177.584 -0.029 0.000 1.169 205 A CA 1.718 53.740 52.037 -0.026 0.000 0.635 205 A CB -0.900 18.087 19.000 -0.022 0.000 0.810 205 A HN 0.518 nan 8.150 nan 0.000 0.446 206 A N -0.356 122.450 122.820 -0.023 0.000 1.968 206 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 206 A C 2.326 179.895 177.584 -0.024 0.000 1.169 206 A CA 1.483 53.506 52.037 -0.023 0.000 0.638 206 A CB -0.732 18.257 19.000 -0.018 0.000 0.812 206 A HN 1.003 nan 8.150 nan 0.000 0.446 207 A N -0.988 121.819 122.820 -0.022 0.000 2.168 207 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 207 A C 1.406 178.976 177.584 -0.024 0.000 1.152 207 A CA 1.123 53.148 52.037 -0.020 0.000 0.716 207 A CB -0.310 18.680 19.000 -0.016 0.000 0.794 207 A HN 0.620 nan 8.150 nan 0.000 0.465 208 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 208 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 208 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 208 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481