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 1wqf_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDEALFDAEE KMEKAVAVAR DDLSTIRTGR ANPGMFSRIT IDYYGAATPI DATA SEQUENCE TQLASINVPE ARLVVIKPYE ANQLRAIETA IRNSDLGVNP TNDGALIRVA DATA SEQUENCE VPQLTEERRR ELVKQAKHKG EEAKVSVRNI RRKAMEELHR IRKEGEAGED DATA SEQUENCE EVGRAEKDLD KTTHQYVTQI DELVKHKEGE LLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.981 176.117 -0.226 0.000 1.063 2 I CA 0.000 61.222 61.300 -0.129 0.000 1.566 2 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 3 D N 1.629 121.802 120.400 -0.378 0.000 2.234 3 D HA -0.052 4.588 4.640 0.001 0.000 0.205 3 D C 1.420 177.142 176.300 -0.962 0.000 0.962 3 D CA 1.313 54.781 54.000 -0.887 0.000 0.855 3 D CB 0.169 40.416 40.800 -0.921 0.000 0.951 3 D HN 0.605 nan 8.370 nan 0.000 0.500 4 E N 1.055 120.976 120.200 -0.464 0.000 2.072 4 E HA -0.042 4.309 4.350 0.001 0.000 0.190 4 E C 2.167 178.673 176.600 -0.156 0.000 0.982 4 E CA 0.612 56.851 56.400 -0.269 0.000 0.803 4 E CB 0.048 29.658 29.700 -0.150 0.000 0.755 4 E HN 0.113 nan 8.360 nan 0.000 0.453 5 A N 1.311 124.049 122.820 -0.138 0.000 1.933 5 A HA -0.146 4.174 4.320 0.001 0.000 0.218 5 A C 2.163 179.729 177.584 -0.031 0.000 1.175 5 A CA 1.039 53.032 52.037 -0.072 0.000 0.628 5 A CB -0.478 18.480 19.000 -0.071 0.000 0.814 5 A HN 0.118 nan 8.150 nan 0.000 0.444 6 L N -1.696 119.501 121.223 -0.044 0.000 2.049 6 L HA -0.048 4.293 4.340 0.001 0.000 0.203 6 L C 2.319 179.357 176.870 0.281 0.000 1.074 6 L CA 0.876 55.777 54.840 0.101 0.000 0.749 6 L CB -0.487 41.660 42.059 0.148 0.000 0.907 6 L HN 0.346 nan 8.230 nan 0.000 0.439 7 F N 0.256 120.213 119.950 0.011 0.000 2.365 7 F HA -0.183 4.345 4.527 0.001 0.000 0.300 7 F C 2.228 178.030 175.800 0.004 0.000 1.090 7 F CA 1.187 59.195 58.000 0.013 0.000 1.408 7 F CB -1.023 37.983 39.000 0.010 0.000 1.060 7 F HN 0.286 nan 8.300 nan 0.000 0.534 8 D N -0.308 120.192 120.400 0.168 0.000 2.271 8 D HA 0.076 4.716 4.640 0.001 0.000 0.206 8 D C 2.148 178.478 176.300 0.050 0.000 0.967 8 D CA 0.862 54.911 54.000 0.082 0.000 0.867 8 D CB 0.120 40.942 40.800 0.037 0.000 0.960 8 D HN 0.027 nan 8.370 nan 0.000 0.509 9 A N 0.679 123.534 122.820 0.058 0.000 1.841 9 A HA -0.154 4.167 4.320 0.001 0.000 0.214 9 A C 2.151 179.750 177.584 0.026 0.000 1.195 9 A CA 1.506 53.563 52.037 0.035 0.000 0.611 9 A CB -0.927 18.099 19.000 0.044 0.000 0.835 9 A HN 0.354 nan 8.150 nan 0.000 0.443 10 E N -0.343 119.902 120.200 0.074 0.000 2.114 10 E HA -0.301 4.050 4.350 0.001 0.000 0.199 10 E C 2.002 178.565 176.600 -0.062 0.000 1.008 10 E CA 1.716 58.156 56.400 0.067 0.000 0.810 10 E CB -0.141 29.640 29.700 0.135 0.000 0.739 10 E HN 0.763 nan 8.360 nan 0.000 0.456 11 E N -0.230 119.956 120.200 -0.024 0.000 2.107 11 E HA -0.174 4.177 4.350 0.001 0.000 0.191 11 E C 1.886 178.429 176.600 -0.094 0.000 0.982 11 E CA 0.734 57.102 56.400 -0.052 0.000 0.809 11 E CB 0.201 29.901 29.700 -0.001 0.000 0.756 11 E HN 0.064 nan 8.360 nan 0.000 0.459 12 K N 0.299 120.653 120.400 -0.076 0.000 2.057 12 K HA -0.110 4.211 4.320 0.001 0.000 0.206 12 K C 2.175 178.687 176.600 -0.148 0.000 1.050 12 K CA 1.203 57.440 56.287 -0.084 0.000 0.935 12 K CB -0.377 32.092 32.500 -0.051 0.000 0.715 12 K HN 0.302 nan 8.250 nan 0.000 0.439 13 M N 0.905 120.377 119.600 -0.213 0.000 2.065 13 M HA -0.205 4.276 4.480 0.001 0.000 0.259 13 M C 2.020 177.983 176.300 -0.562 0.000 1.069 13 M CA 1.765 56.844 55.300 -0.368 0.000 1.110 13 M CB -0.505 31.831 32.600 -0.441 0.000 1.328 13 M HN 0.161 nan 8.290 nan 0.000 0.405 14 E N 0.025 119.826 120.200 -0.665 0.000 2.160 14 E HA -0.240 4.111 4.350 0.001 0.000 0.195 14 E C 1.955 178.414 176.600 -0.236 0.000 0.991 14 E CA 1.196 57.289 56.400 -0.511 0.000 0.810 14 E CB -0.088 29.431 29.700 -0.302 0.000 0.742 14 E HN 0.252 nan 8.360 nan 0.000 0.466 15 K N 0.983 121.277 120.400 -0.178 0.000 2.062 15 K HA -0.036 4.285 4.320 0.001 0.000 0.205 15 K C 1.889 178.438 176.600 -0.086 0.000 1.051 15 K CA 1.243 57.470 56.287 -0.101 0.000 0.941 15 K CB -0.258 32.195 32.500 -0.077 0.000 0.719 15 K HN 0.088 nan 8.250 nan 0.000 0.440 16 A N 0.010 122.768 122.820 -0.103 0.000 2.019 16 A HA -0.076 4.244 4.320 0.001 0.000 0.219 16 A C 2.151 179.700 177.584 -0.058 0.000 1.164 16 A CA 1.666 53.660 52.037 -0.071 0.000 0.644 16 A CB -0.485 18.473 19.000 -0.070 0.000 0.805 16 A HN 0.146 nan 8.150 nan 0.000 0.449 17 V N -0.697 119.168 119.914 -0.081 0.000 2.649 17 V HA -0.088 4.032 4.120 0.001 0.000 0.248 17 V C 2.943 179.026 176.094 -0.018 0.000 1.054 17 V CA 1.383 63.663 62.300 -0.033 0.000 1.073 17 V CB -0.856 30.962 31.823 -0.008 0.000 0.699 17 V HN 0.577 nan 8.190 nan 0.000 0.463 18 A N -0.079 122.721 122.820 -0.033 0.000 1.933 18 A HA -0.151 4.170 4.320 0.001 0.000 0.218 18 A C 2.394 179.971 177.584 -0.011 0.000 1.175 18 A CA 2.074 54.101 52.037 -0.017 0.000 0.628 18 A CB -0.561 18.425 19.000 -0.022 0.000 0.814 18 A HN 0.318 nan 8.150 nan 0.000 0.444 19 V N -0.363 119.541 119.914 -0.017 0.000 2.323 19 V HA -0.183 3.938 4.120 0.001 0.000 0.244 19 V C 3.068 179.161 176.094 -0.002 0.000 1.041 19 V CA 1.751 64.046 62.300 -0.009 0.000 1.025 19 V CB -1.157 30.659 31.823 -0.012 0.000 0.656 19 V HN 0.621 nan 8.190 nan 0.000 0.451 20 A N 0.548 123.366 122.820 -0.003 0.000 1.884 20 A HA -0.341 3.979 4.320 0.001 0.000 0.219 20 A C 2.392 179.981 177.584 0.007 0.000 1.197 20 A CA 2.592 54.631 52.037 0.004 0.000 0.637 20 A CB -0.756 18.246 19.000 0.002 0.000 0.827 20 A HN 0.535 nan 8.150 nan 0.000 0.450 21 R N -0.255 120.250 120.500 0.007 0.000 2.096 21 R HA -0.247 4.094 4.340 0.001 0.000 0.240 21 R C 1.625 177.931 176.300 0.009 0.000 1.139 21 R CA 2.365 58.472 56.100 0.012 0.000 0.952 21 R CB -0.674 29.635 30.300 0.015 0.000 0.854 21 R HN 0.494 nan 8.270 nan 0.000 0.436 22 D N 0.293 120.696 120.400 0.006 0.000 2.087 22 D HA -0.161 4.480 4.640 0.001 0.000 0.192 22 D C 1.564 177.866 176.300 0.003 0.000 0.993 22 D CA 1.837 55.839 54.000 0.003 0.000 0.828 22 D CB -0.514 40.287 40.800 0.003 0.000 0.968 22 D HN 0.300 nan 8.370 nan 0.000 0.448 23 D N -0.375 120.028 120.400 0.006 0.000 2.126 23 D HA -0.154 4.487 4.640 0.001 0.000 0.190 23 D C 2.017 178.322 176.300 0.008 0.000 1.001 23 D CA 0.830 54.836 54.000 0.010 0.000 0.841 23 D CB -0.157 40.653 40.800 0.016 0.000 0.949 23 D HN 0.138 nan 8.370 nan 0.000 0.446 24 L N 0.096 121.325 121.223 0.010 0.000 2.191 24 L HA -0.150 4.190 4.340 0.001 0.000 0.212 24 L C 2.368 179.239 176.870 0.001 0.000 1.103 24 L CA 1.299 56.145 54.840 0.010 0.000 0.769 24 L CB -0.535 41.532 42.059 0.015 0.000 0.908 24 L HN 0.151 nan 8.230 nan 0.000 0.438 25 S N -1.676 114.022 115.700 -0.003 0.000 2.489 25 S HA -0.114 4.357 4.470 0.001 0.000 0.228 25 S C 1.905 176.486 174.600 -0.033 0.000 0.995 25 S CA 0.888 59.079 58.200 -0.015 0.000 0.934 25 S CB -0.640 62.553 63.200 -0.012 0.000 0.771 25 S HN 0.551 nan 8.310 nan 0.000 0.522 26 T N -0.166 114.372 114.554 -0.026 0.000 3.118 26 T HA 0.280 4.630 4.350 0.001 0.000 0.260 26 T C 0.626 175.300 174.700 -0.045 0.000 1.139 26 T CA -0.131 61.946 62.100 -0.038 0.000 1.085 26 T CB -0.789 68.068 68.868 -0.018 0.000 0.934 26 T HN 0.432 nan 8.240 nan 0.000 0.518 27 I N 2.755 123.305 120.570 -0.034 0.000 2.471 27 I HA 0.226 4.396 4.170 0.001 0.000 0.286 27 I C 0.777 176.864 176.117 -0.051 0.000 1.079 27 I CA -0.802 60.479 61.300 -0.032 0.000 1.398 27 I CB 0.701 38.692 38.000 -0.015 0.000 1.403 27 I HN 0.210 nan 8.210 nan 0.000 0.530 28 R N 5.187 125.654 120.500 -0.055 0.000 2.679 28 R HA 0.270 4.610 4.340 0.001 0.000 0.268 28 R C -0.317 175.953 176.300 -0.051 0.000 1.044 28 R CA 0.389 56.447 56.100 -0.070 0.000 1.105 28 R CB 0.812 31.079 30.300 -0.055 0.000 0.989 28 R HN 0.717 nan 8.270 nan 0.000 0.447 29 T N 1.509 116.029 114.554 -0.057 0.000 2.749 29 T HA 0.474 4.825 4.350 0.001 0.000 0.310 29 T C -0.512 174.165 174.700 -0.039 0.000 1.496 29 T CA -0.192 61.885 62.100 -0.039 0.000 1.006 29 T CB 0.794 69.642 68.868 -0.034 0.000 1.457 29 T HN 0.850 nan 8.240 nan 0.000 0.497 30 G N 0.535 109.319 108.800 -0.026 0.000 2.559 30 G HA2 0.524 4.484 3.960 0.001 0.000 0.235 30 G HA3 0.524 4.484 3.960 0.001 0.000 0.235 30 G C 0.466 175.348 174.900 -0.029 0.000 1.266 30 G CA 0.784 45.870 45.100 -0.023 0.000 0.847 30 G HN 1.900 nan 8.290 nan 0.000 0.583 31 R N -0.821 119.663 120.500 -0.027 0.000 2.288 31 R HA 0.226 4.567 4.340 0.001 0.000 0.345 31 R C 0.595 176.864 176.300 -0.052 0.000 1.094 31 R CA 1.106 57.187 56.100 -0.032 0.000 0.897 31 R CB -2.152 28.131 30.300 -0.028 0.000 2.636 31 R HN 2.703 nan 8.270 nan 0.000 0.491 32 A N 1.881 124.667 122.820 -0.056 0.000 2.448 32 A HA 0.630 4.950 4.320 0.001 0.000 0.239 32 A C 0.740 178.261 177.584 -0.104 0.000 1.080 32 A CA 0.542 52.520 52.037 -0.099 0.000 0.779 32 A CB 0.200 19.157 19.000 -0.072 0.000 1.026 32 A HN 2.506 nan 8.150 nan 0.000 0.499 33 N N -0.890 117.703 118.700 -0.178 0.000 2.859 33 N HA 0.450 5.190 4.740 0.001 0.000 0.250 33 N C -2.922 172.458 175.510 -0.217 0.000 1.341 33 N CA -1.341 51.625 53.050 -0.141 0.000 0.881 33 N CB 0.956 39.385 38.487 -0.097 0.000 1.516 33 N HN 0.067 nan 8.380 nan 0.000 0.503 34 P HA -0.045 nan 4.420 nan 0.000 0.218 34 P C 1.419 178.665 177.300 -0.090 0.000 1.146 34 P CA 1.801 64.877 63.100 -0.039 0.000 0.813 34 P CB -0.102 31.612 31.700 0.023 0.000 0.778 35 G N 1.025 109.760 108.800 -0.107 0.000 2.505 35 G HA2 -0.327 3.634 3.960 0.001 0.000 0.220 35 G HA3 -0.327 3.634 3.960 0.001 0.000 0.220 35 G C 1.398 176.230 174.900 -0.114 0.000 1.145 35 G CA 1.549 46.598 45.100 -0.086 0.000 0.761 35 G HN 0.365 nan 8.290 nan 0.000 0.571 36 M N -1.420 118.035 119.600 -0.243 0.000 2.296 36 M HA 0.234 4.714 4.480 0.001 0.000 0.265 36 M C 2.211 178.441 176.300 -0.117 0.000 1.064 36 M CA 1.269 56.430 55.300 -0.233 0.000 1.109 36 M CB -0.581 31.816 32.600 -0.337 0.000 1.396 36 M HN 0.183 nan 8.290 nan 0.000 0.430 37 F N 1.866 121.804 119.950 -0.020 0.000 2.456 37 F HA -0.031 4.496 4.527 0.001 0.000 0.298 37 F C 2.811 178.592 175.800 -0.031 0.000 1.104 37 F CA 0.551 58.534 58.000 -0.028 0.000 1.435 37 F CB -0.213 38.766 39.000 -0.035 0.000 1.078 37 F HN 0.377 nan 8.300 nan 0.000 0.546 38 S N 0.853 116.626 115.700 0.122 0.000 2.469 38 S HA -0.180 4.290 4.470 0.001 0.000 0.238 38 S C 2.036 176.662 174.600 0.043 0.000 0.998 38 S CA 1.005 59.242 58.200 0.062 0.000 0.957 38 S CB -0.784 62.434 63.200 0.031 0.000 0.764 38 S HN 0.443 nan 8.310 nan 0.000 0.514 39 R N 0.801 121.329 120.500 0.047 0.000 2.280 39 R HA 0.534 4.875 4.340 0.001 0.000 0.195 39 R C 0.900 177.220 176.300 0.034 0.000 0.935 39 R CA 0.626 56.745 56.100 0.032 0.000 1.033 39 R CB -0.820 29.493 30.300 0.022 0.000 0.964 39 R HN 0.659 nan 8.270 nan 0.000 0.489 40 I N 2.316 122.918 120.570 0.054 0.000 2.395 40 I HA 0.320 4.491 4.170 0.001 0.000 0.289 40 I C 0.361 176.481 176.117 0.005 0.000 1.023 40 I CA -0.207 61.114 61.300 0.035 0.000 1.350 40 I CB 1.905 39.937 38.000 0.053 0.000 1.409 40 I HN 0.378 nan 8.210 nan 0.000 0.507 41 T N 5.042 119.592 114.554 -0.006 0.000 2.883 41 T HA 0.729 5.079 4.350 0.001 0.000 0.301 41 T C -0.562 174.129 174.700 -0.016 0.000 1.158 41 T CA -0.846 61.245 62.100 -0.016 0.000 1.007 41 T CB 1.886 70.750 68.868 -0.005 0.000 1.186 41 T HN 0.495 nan 8.240 nan 0.000 0.499 42 I N -0.943 119.617 120.570 -0.016 0.000 2.750 42 I HA 0.693 4.863 4.170 0.001 0.000 0.308 42 I C -0.742 175.391 176.117 0.027 0.000 1.016 42 I CA -1.002 60.297 61.300 -0.003 0.000 1.098 42 I CB 1.776 39.770 38.000 -0.009 0.000 1.279 42 I HN 0.543 nan 8.210 nan 0.000 0.454 43 D N 3.151 123.557 120.400 0.011 0.000 2.348 43 D HA 0.052 4.693 4.640 0.001 0.000 0.259 43 D C -1.262 175.042 176.300 0.007 0.000 1.296 43 D CA 0.438 54.443 54.000 0.008 0.000 0.931 43 D CB -0.222 40.560 40.800 -0.029 0.000 1.067 43 D HN 0.537 nan 8.370 nan 0.000 0.503 44 Y N 4.617 124.867 120.300 -0.083 0.000 2.595 44 Y HA 0.197 4.747 4.550 0.001 0.000 0.336 44 Y C -0.367 175.543 175.900 0.018 0.000 0.996 44 Y CA -0.785 57.256 58.100 -0.100 0.000 1.260 44 Y CB -0.171 38.307 38.460 0.030 0.000 1.108 44 Y HN 0.341 nan 8.280 nan 0.000 0.509 45 Y N 3.351 123.544 120.300 -0.178 0.000 3.027 45 Y HA -0.295 4.255 4.550 0.001 0.000 0.195 45 Y C 1.393 177.263 175.900 -0.050 0.000 1.381 45 Y CA 0.998 59.006 58.100 -0.154 0.000 1.015 45 Y CB -1.422 36.887 38.460 -0.252 0.000 1.329 45 Y HN 0.935 nan 8.280 nan 0.000 0.462 46 G N -1.862 106.963 108.800 0.041 0.000 2.320 46 G HA2 -0.074 3.886 3.960 0.001 0.000 0.242 46 G HA3 -0.074 3.886 3.960 0.001 0.000 0.242 46 G C 0.343 175.274 174.900 0.051 0.000 1.033 46 G CA -0.026 45.100 45.100 0.043 0.000 0.620 46 G HN 1.591 nan 8.290 nan 0.000 0.517 47 A N -0.107 122.761 122.820 0.080 0.000 2.322 47 A HA 1.024 5.345 4.320 0.001 0.000 0.327 47 A C 0.391 178.030 177.584 0.092 0.000 1.134 47 A CA 0.714 52.798 52.037 0.079 0.000 0.831 47 A CB 1.371 20.426 19.000 0.091 0.000 1.288 47 A HN 2.026 nan 8.150 nan 0.000 0.472 48 A N 0.043 122.905 122.820 0.069 0.000 2.279 48 A HA 0.776 5.097 4.320 0.001 0.000 0.303 48 A C -0.079 177.544 177.584 0.065 0.000 1.108 48 A CA -0.178 51.896 52.037 0.061 0.000 0.830 48 A CB 0.404 19.424 19.000 0.033 0.000 1.106 48 A HN 1.096 nan 8.150 nan 0.000 0.493 49 T N 2.299 116.878 114.554 0.041 0.000 3.395 49 T HA 0.460 4.810 4.350 0.001 0.000 0.330 49 T C -3.019 171.652 174.700 -0.048 0.000 1.076 49 T CA -0.716 61.381 62.100 -0.006 0.000 1.070 49 T CB 1.461 70.303 68.868 -0.043 0.000 1.119 49 T HN 0.408 nan 8.240 nan 0.000 0.462 50 P HA 0.161 nan 4.420 nan 0.000 0.264 50 P C 0.919 178.162 177.300 -0.095 0.000 1.179 50 P CA -0.100 62.972 63.100 -0.047 0.000 0.763 50 P CB 0.445 32.129 31.700 -0.026 0.000 0.806 51 I N 1.323 121.838 120.570 -0.091 0.000 2.530 51 I HA -0.244 3.927 4.170 0.001 0.000 0.257 51 I C 1.811 177.827 176.117 -0.168 0.000 1.179 51 I CA 1.897 63.110 61.300 -0.145 0.000 1.440 51 I CB -0.927 36.986 38.000 -0.145 0.000 1.087 51 I HN 0.443 nan 8.210 nan 0.000 0.440 52 T N -2.574 111.921 114.554 -0.098 0.000 3.160 52 T HA -0.012 4.339 4.350 0.001 0.000 0.257 52 T C 1.373 176.013 174.700 -0.100 0.000 1.147 52 T CA 0.455 62.508 62.100 -0.078 0.000 1.064 52 T CB -0.039 68.825 68.868 -0.007 0.000 0.949 52 T HN 0.472 nan 8.240 nan 0.000 0.526 53 Q N -0.051 119.664 119.800 -0.142 0.000 2.214 53 Q HA 0.412 4.753 4.340 0.001 0.000 0.229 53 Q C 1.186 177.051 176.000 -0.225 0.000 0.835 53 Q CA 0.022 55.762 55.803 -0.105 0.000 0.953 53 Q CB 0.419 29.119 28.738 -0.063 0.000 1.131 53 Q HN 0.482 nan 8.270 nan 0.000 0.501 54 L N -0.606 120.357 121.223 -0.435 0.000 2.766 54 L HA 0.587 4.928 4.340 0.001 0.000 0.242 54 L C 0.244 176.552 176.870 -0.936 0.000 1.136 54 L CA -0.417 54.084 54.840 -0.566 0.000 0.933 54 L CB 0.850 42.651 42.059 -0.430 0.000 1.241 54 L HN -0.034 nan 8.230 nan 0.000 0.522 55 A N -0.075 122.036 122.820 -1.182 0.000 2.597 55 A HA 0.629 4.949 4.320 0.001 0.000 0.292 55 A C -0.703 176.561 177.584 -0.533 0.000 1.057 55 A CA -0.388 51.114 52.037 -0.891 0.000 0.674 55 A CB 1.142 19.906 19.000 -0.394 0.000 1.278 55 A HN 0.016 nan 8.150 nan 0.000 0.416 56 S N 0.392 116.004 115.700 -0.147 0.000 2.508 56 S HA 0.738 5.208 4.470 0.001 0.000 0.284 56 S C -0.464 174.147 174.600 0.018 0.000 1.192 56 S CA -0.428 57.800 58.200 0.047 0.000 1.070 56 S CB 0.516 63.827 63.200 0.185 0.000 1.004 56 S HN 0.632 nan 8.310 nan 0.000 0.493 57 I N 2.532 123.126 120.570 0.040 0.000 2.503 57 I HA 0.306 4.476 4.170 0.001 0.000 0.277 57 I C 0.771 176.931 176.117 0.072 0.000 1.078 57 I CA -0.389 60.950 61.300 0.066 0.000 1.184 57 I CB 0.074 38.146 38.000 0.120 0.000 1.353 57 I HN 0.900 nan 8.210 nan 0.000 0.490 58 N N 4.767 123.503 118.700 0.059 0.000 2.488 58 N HA 0.484 5.224 4.740 0.001 0.000 0.274 58 N C -0.353 175.191 175.510 0.057 0.000 1.111 58 N CA -0.315 52.765 53.050 0.050 0.000 0.974 58 N CB 1.444 39.956 38.487 0.040 0.000 1.089 58 N HN 0.258 nan 8.380 nan 0.000 0.465 59 V N 3.863 123.804 119.914 0.046 0.000 2.257 59 V HA 0.235 4.356 4.120 0.001 0.000 0.269 59 V C -1.466 174.644 176.094 0.028 0.000 1.040 59 V CA -0.773 61.552 62.300 0.041 0.000 0.813 59 V CB 0.478 32.317 31.823 0.027 0.000 1.065 59 V HN 0.789 nan 8.190 nan 0.000 0.457 60 P HA 0.077 nan 4.420 nan 0.000 0.199 60 P C 0.743 178.052 177.300 0.015 0.000 1.146 60 P CA 1.162 64.274 63.100 0.020 0.000 0.905 60 P CB 0.129 31.842 31.700 0.021 0.000 0.737 61 E N -0.497 119.712 120.200 0.015 0.000 2.371 61 E HA 0.433 4.784 4.350 0.001 0.000 0.257 61 E C 1.355 177.959 176.600 0.008 0.000 1.134 61 E CA 0.132 56.538 56.400 0.010 0.000 0.919 61 E CB -0.513 29.193 29.700 0.010 0.000 1.025 61 E HN 0.302 nan 8.360 nan 0.000 0.438 62 A N 0.212 123.033 122.820 0.002 0.000 2.125 62 A HA -0.046 4.275 4.320 0.001 0.000 0.219 62 A C 1.932 179.514 177.584 -0.004 0.000 1.156 62 A CA 1.667 53.702 52.037 -0.004 0.000 0.671 62 A CB 0.015 19.011 19.000 -0.007 0.000 0.794 62 A HN 0.496 nan 8.150 nan 0.000 0.459 63 R N -0.658 119.844 120.500 0.003 0.000 2.748 63 R HA 0.417 4.758 4.340 0.001 0.000 0.395 63 R C -1.142 175.169 176.300 0.019 0.000 1.128 63 R CA -0.059 56.045 56.100 0.007 0.000 1.042 63 R CB 0.330 30.632 30.300 0.005 0.000 1.392 63 R HN 0.345 nan 8.270 nan 0.000 0.582 64 L N 0.654 121.893 121.223 0.025 0.000 2.505 64 L HA 0.503 4.844 4.340 0.001 0.000 0.259 64 L C -1.777 175.127 176.870 0.056 0.000 0.952 64 L CA -0.724 54.140 54.840 0.040 0.000 0.840 64 L CB 2.622 44.698 42.059 0.029 0.000 1.358 64 L HN -0.179 nan 8.230 nan 0.000 0.409 65 V N 4.423 124.389 119.914 0.087 0.000 2.524 65 V HA 0.463 4.584 4.120 0.001 0.000 0.297 65 V C -0.362 175.783 176.094 0.085 0.000 1.035 65 V CA -0.664 61.709 62.300 0.121 0.000 0.867 65 V CB 2.154 34.133 31.823 0.260 0.000 1.004 65 V HN 0.463 nan 8.190 nan 0.000 0.426 66 V N 6.101 126.048 119.914 0.056 0.000 2.398 66 V HA 0.575 4.695 4.120 0.001 0.000 0.286 66 V C -0.147 175.956 176.094 0.015 0.000 1.026 66 V CA -0.455 61.859 62.300 0.024 0.000 0.868 66 V CB 1.703 33.537 31.823 0.019 0.000 0.982 66 V HN 0.691 nan 8.190 nan 0.000 0.443 67 I N 3.856 124.413 120.570 -0.022 0.000 2.493 67 I HA 0.680 4.851 4.170 0.001 0.000 0.298 67 I C 0.320 176.416 176.117 -0.035 0.000 0.998 67 I CA -0.541 60.732 61.300 -0.046 0.000 1.137 67 I CB 1.849 39.771 38.000 -0.130 0.000 1.310 67 I HN 0.674 nan 8.210 nan 0.000 0.445 68 K N 6.212 126.601 120.400 -0.019 0.000 2.579 68 K HA 0.584 4.904 4.320 0.001 0.000 0.225 68 K C -2.941 173.670 176.600 0.018 0.000 0.992 68 K CA -1.683 54.612 56.287 0.014 0.000 1.018 68 K CB 0.335 32.867 32.500 0.053 0.000 1.249 68 K HN 0.274 nan 8.250 nan 0.000 0.489 69 P HA 0.057 nan 4.420 nan 0.000 0.265 69 P C 0.257 177.636 177.300 0.132 0.000 1.193 69 P CA -0.004 63.076 63.100 -0.034 0.000 0.765 69 P CB 0.266 31.951 31.700 -0.024 0.000 0.823 70 Y N 0.548 120.846 120.300 -0.004 0.000 2.333 70 Y HA -0.137 4.413 4.550 0.001 0.000 0.290 70 Y C 0.853 176.773 175.900 0.033 0.000 1.144 70 Y CA 0.506 58.612 58.100 0.010 0.000 1.228 70 Y CB 0.266 38.726 38.460 -0.000 0.000 0.985 70 Y HN 0.372 nan 8.280 nan 0.000 0.542 71 E N -0.824 119.497 120.200 0.201 0.000 2.246 71 E HA 0.363 4.713 4.350 0.001 0.000 0.266 71 E C -0.044 176.617 176.600 0.102 0.000 0.880 71 E CA -0.168 56.324 56.400 0.152 0.000 0.762 71 E CB 1.884 31.703 29.700 0.199 0.000 1.180 71 E HN 0.068 nan 8.360 nan 0.000 0.416 72 A N 3.607 126.474 122.820 0.077 0.000 1.969 72 A HA -0.200 4.121 4.320 0.001 0.000 0.218 72 A C 1.853 179.461 177.584 0.041 0.000 1.169 72 A CA 1.626 53.693 52.037 0.050 0.000 0.635 72 A CB -0.511 18.514 19.000 0.041 0.000 0.810 72 A HN 0.748 nan 8.150 nan 0.000 0.445 73 N N -0.479 118.251 118.700 0.051 0.000 2.244 73 N HA -0.195 4.545 4.740 0.001 0.000 0.183 73 N C 1.310 176.840 175.510 0.033 0.000 1.016 73 N CA 1.437 54.511 53.050 0.040 0.000 0.866 73 N CB -0.468 38.048 38.487 0.047 0.000 0.980 73 N HN 0.449 nan 8.380 nan 0.000 0.430 74 Q N 1.036 120.869 119.800 0.056 0.000 2.167 74 Q HA -0.003 4.337 4.340 0.001 0.000 0.202 74 Q C 2.322 178.327 176.000 0.008 0.000 0.970 74 Q CA 0.283 56.115 55.803 0.049 0.000 0.855 74 Q CB -0.624 28.178 28.738 0.107 0.000 0.911 74 Q HN 0.473 nan 8.270 nan 0.000 0.438 75 L N 1.044 122.270 121.223 0.004 0.000 2.149 75 L HA -0.361 3.979 4.340 0.001 0.000 0.223 75 L C 2.691 179.543 176.870 -0.031 0.000 1.089 75 L CA 2.182 57.010 54.840 -0.019 0.000 0.800 75 L CB -0.191 41.862 42.059 -0.009 0.000 0.897 75 L HN 0.177 nan 8.230 nan 0.000 0.443 76 R N -0.639 119.848 120.500 -0.021 0.000 2.057 76 R HA -0.137 4.203 4.340 0.001 0.000 0.229 76 R C 2.262 178.541 176.300 -0.035 0.000 1.136 76 R CA 1.313 57.397 56.100 -0.027 0.000 0.952 76 R CB -0.463 29.825 30.300 -0.020 0.000 0.848 76 R HN 0.536 nan 8.270 nan 0.000 0.430 77 A N 1.263 124.063 122.820 -0.032 0.000 1.986 77 A HA -0.168 4.152 4.320 0.001 0.000 0.220 77 A C 2.155 179.710 177.584 -0.049 0.000 1.171 77 A CA 1.455 53.470 52.037 -0.037 0.000 0.640 77 A CB -0.531 18.448 19.000 -0.034 0.000 0.811 77 A HN 0.398 nan 8.150 nan 0.000 0.451 78 I N -1.207 119.327 120.570 -0.060 0.000 2.163 78 I HA -0.235 3.935 4.170 0.001 0.000 0.240 78 I C 2.526 178.580 176.117 -0.105 0.000 1.081 78 I CA 1.754 62.998 61.300 -0.093 0.000 1.353 78 I CB -0.360 37.572 38.000 -0.114 0.000 1.054 78 I HN 0.439 nan 8.210 nan 0.000 0.407 79 E N 0.465 120.612 120.200 -0.090 0.000 2.130 79 E HA -0.224 4.126 4.350 0.001 0.000 0.196 79 E C 1.977 178.537 176.600 -0.066 0.000 0.998 79 E CA 2.027 58.377 56.400 -0.083 0.000 0.806 79 E CB 0.084 29.748 29.700 -0.060 0.000 0.738 79 E HN 0.423 nan 8.360 nan 0.000 0.459 80 T N 0.140 114.662 114.554 -0.053 0.000 2.737 80 T HA -0.140 4.211 4.350 0.001 0.000 0.265 80 T C 1.894 176.569 174.700 -0.042 0.000 1.038 80 T CA 1.201 63.277 62.100 -0.040 0.000 1.144 80 T CB -0.402 68.445 68.868 -0.034 0.000 0.866 80 T HN 0.331 nan 8.240 nan 0.000 0.434 81 A N 1.338 124.127 122.820 -0.052 0.000 1.883 81 A HA -0.067 4.253 4.320 0.001 0.000 0.217 81 A C 2.296 179.852 177.584 -0.046 0.000 1.186 81 A CA 1.450 53.458 52.037 -0.048 0.000 0.624 81 A CB -0.862 18.102 19.000 -0.060 0.000 0.822 81 A HN 0.540 nan 8.150 nan 0.000 0.444 82 I N -0.564 119.960 120.570 -0.077 0.000 2.315 82 I HA -0.221 3.949 4.170 0.001 0.000 0.248 82 I C 3.140 179.243 176.117 -0.023 0.000 1.117 82 I CA 1.246 62.504 61.300 -0.070 0.000 1.404 82 I CB -0.393 37.509 38.000 -0.163 0.000 1.071 82 I HN 0.410 nan 8.210 nan 0.000 0.419 83 R N 0.739 121.221 120.500 -0.030 0.000 2.189 83 R HA -0.099 4.241 4.340 0.001 0.000 0.223 83 R C 1.652 177.948 176.300 -0.006 0.000 1.092 83 R CA 1.905 57.997 56.100 -0.014 0.000 0.989 83 R CB -1.630 28.658 30.300 -0.019 0.000 0.876 83 R HN 0.448 nan 8.270 nan 0.000 0.457 84 N N 0.339 119.034 118.700 -0.008 0.000 2.424 84 N HA -0.016 4.724 4.740 0.001 0.000 0.178 84 N C 0.633 176.147 175.510 0.006 0.000 1.060 84 N CA 0.813 53.862 53.050 -0.003 0.000 0.901 84 N CB 0.329 38.812 38.487 -0.008 0.000 0.979 84 N HN 0.617 nan 8.380 nan 0.000 0.451 85 S N 0.668 116.377 115.700 0.015 0.000 2.576 85 S HA -0.020 4.450 4.470 0.001 0.000 0.272 85 S C 0.863 175.478 174.600 0.025 0.000 1.352 85 S CA -0.356 57.861 58.200 0.029 0.000 1.021 85 S CB 0.784 64.021 63.200 0.061 0.000 0.887 85 S HN 0.320 nan 8.310 nan 0.000 0.542 86 D N 1.214 121.627 120.400 0.021 0.000 2.350 86 D HA -0.122 4.518 4.640 0.001 0.000 0.216 86 D C 1.536 177.848 176.300 0.019 0.000 0.968 86 D CA 0.602 54.610 54.000 0.014 0.000 0.894 86 D CB -0.614 40.189 40.800 0.004 0.000 0.909 86 D HN 0.583 nan 8.370 nan 0.000 0.520 87 L N 0.116 121.361 121.223 0.037 0.000 2.261 87 L HA -0.018 4.322 4.340 0.001 0.000 0.216 87 L C 1.500 178.391 176.870 0.036 0.000 1.114 87 L CA 0.853 55.719 54.840 0.043 0.000 0.777 87 L CB -1.164 40.951 42.059 0.094 0.000 0.910 87 L HN 0.311 nan 8.230 nan 0.000 0.440 88 G N 0.904 109.723 108.800 0.032 0.000 2.367 88 G HA2 -0.191 3.770 3.960 0.001 0.000 0.295 88 G HA3 -0.191 3.770 3.960 0.001 0.000 0.295 88 G C -0.358 174.561 174.900 0.031 0.000 1.019 88 G CA 0.244 45.358 45.100 0.024 0.000 1.224 88 G HN 0.158 nan 8.290 nan 0.000 0.510 89 V N 0.640 120.578 119.914 0.041 0.000 2.925 89 V HA 0.522 4.643 4.120 0.001 0.000 0.311 89 V C -0.159 175.955 176.094 0.032 0.000 1.104 89 V CA -1.564 60.765 62.300 0.048 0.000 0.954 89 V CB 2.228 34.106 31.823 0.092 0.000 1.022 89 V HN 0.416 nan 8.190 nan 0.000 0.427 90 N N 3.521 122.237 118.700 0.026 0.000 2.457 90 N HA 0.460 5.200 4.740 0.001 0.000 0.250 90 N C -2.790 172.724 175.510 0.007 0.000 0.982 90 N CA -1.017 52.041 53.050 0.013 0.000 0.941 90 N CB 2.232 40.725 38.487 0.010 0.000 1.120 90 N HN 0.433 nan 8.380 nan 0.000 0.505 91 P HA 0.451 nan 4.420 nan 0.000 0.282 91 P C -0.492 176.796 177.300 -0.020 0.000 1.259 91 P CA -0.253 62.832 63.100 -0.024 0.000 0.826 91 P CB 1.322 32.994 31.700 -0.047 0.000 1.064 92 T N 0.899 115.439 114.554 -0.023 0.000 2.821 92 T HA 0.526 4.877 4.350 0.001 0.000 0.306 92 T C -1.372 173.316 174.700 -0.022 0.000 1.313 92 T CA -0.650 61.440 62.100 -0.017 0.000 1.012 92 T CB 1.416 70.279 68.868 -0.009 0.000 1.298 92 T HN 0.691 nan 8.240 nan 0.000 0.502 93 N N 0.684 119.375 118.700 -0.017 0.000 2.425 93 N HA 0.183 4.924 4.740 0.001 0.000 0.289 93 N C -1.207 174.298 175.510 -0.009 0.000 1.074 93 N CA -0.642 52.398 53.050 -0.016 0.000 0.905 93 N CB 1.940 40.414 38.487 -0.020 0.000 1.586 93 N HN 0.652 nan 8.380 nan 0.000 0.490 94 D N 1.477 121.874 120.400 -0.006 0.000 2.504 94 D HA 0.206 4.846 4.640 0.001 0.000 0.243 94 D C 1.268 177.568 176.300 -0.000 0.000 1.203 94 D CA 0.531 54.530 54.000 -0.002 0.000 0.847 94 D CB -0.677 40.123 40.800 0.001 0.000 0.973 94 D HN 0.963 nan 8.370 nan 0.000 0.490 95 G N -0.450 108.349 108.800 -0.002 0.000 2.383 95 G HA2 -0.323 3.637 3.960 0.001 0.000 0.229 95 G HA3 -0.323 3.637 3.960 0.001 0.000 0.229 95 G C 1.064 175.966 174.900 0.003 0.000 1.089 95 G CA 0.227 45.327 45.100 0.001 0.000 0.640 95 G HN 0.949 nan 8.290 nan 0.000 0.510 96 A N -1.159 121.664 122.820 0.005 0.000 2.287 96 A HA 0.807 5.128 4.320 0.001 0.000 0.214 96 A C 0.441 178.029 177.584 0.007 0.000 1.228 96 A CA 1.191 53.234 52.037 0.010 0.000 0.939 96 A CB 0.504 19.512 19.000 0.014 0.000 0.992 96 A HN 0.828 nan 8.150 nan 0.000 0.502 97 L N -0.636 120.586 121.223 -0.001 0.000 2.327 97 L HA 0.597 4.937 4.340 0.001 0.000 0.258 97 L C -0.960 175.899 176.870 -0.019 0.000 1.024 97 L CA -0.345 54.490 54.840 -0.007 0.000 0.825 97 L CB 2.004 44.063 42.059 0.000 0.000 1.386 97 L HN 0.176 nan 8.230 nan 0.000 0.417 98 I N 1.385 121.936 120.570 -0.033 0.000 2.389 98 I HA 0.452 4.623 4.170 0.001 0.000 0.288 98 I C -0.195 175.901 176.117 -0.035 0.000 0.999 98 I CA -0.635 60.637 61.300 -0.046 0.000 1.129 98 I CB 1.523 39.471 38.000 -0.086 0.000 1.288 98 I HN 0.437 nan 8.210 nan 0.000 0.444 99 R N 5.176 125.663 120.500 -0.021 0.000 2.254 99 R HA 0.609 4.950 4.340 0.001 0.000 0.318 99 R C -1.273 175.024 176.300 -0.004 0.000 1.031 99 R CA -0.347 55.749 56.100 -0.006 0.000 0.905 99 R CB 1.214 31.514 30.300 0.000 0.000 1.050 99 R HN 0.442 nan 8.270 nan 0.000 0.456 100 V N 3.743 123.667 119.914 0.017 0.000 2.419 100 V HA 0.398 4.518 4.120 0.001 0.000 0.287 100 V C -0.382 175.750 176.094 0.064 0.000 1.017 100 V CA -0.965 61.358 62.300 0.038 0.000 0.844 100 V CB 1.501 33.354 31.823 0.050 0.000 1.011 100 V HN 0.894 nan 8.190 nan 0.000 0.429 101 A N 4.666 127.513 122.820 0.045 0.000 2.276 101 A HA 0.718 5.039 4.320 0.001 0.000 0.300 101 A C -0.192 177.419 177.584 0.046 0.000 1.235 101 A CA -0.379 51.682 52.037 0.041 0.000 0.867 101 A CB 0.823 19.839 19.000 0.025 0.000 1.137 101 A HN 0.709 nan 8.150 nan 0.000 0.527 102 V N 6.049 125.989 119.914 0.045 0.000 2.372 102 V HA 0.215 4.335 4.120 0.001 0.000 0.261 102 V C -1.979 174.127 176.094 0.020 0.000 1.055 102 V CA -1.117 61.205 62.300 0.037 0.000 0.930 102 V CB 0.469 32.306 31.823 0.023 0.000 1.031 102 V HN 0.789 nan 8.190 nan 0.000 0.479 103 P HA 0.115 nan 4.420 nan 0.000 0.272 103 P C -0.248 177.056 177.300 0.006 0.000 1.240 103 P CA -0.431 62.676 63.100 0.012 0.000 0.791 103 P CB 0.489 32.196 31.700 0.012 0.000 0.978 104 Q N 0.954 120.756 119.800 0.004 0.000 2.364 104 Q HA 0.105 4.446 4.340 0.001 0.000 0.267 104 Q C -0.384 175.616 176.000 -0.000 0.000 0.999 104 Q CA -0.252 55.552 55.803 0.001 0.000 0.886 104 Q CB 0.160 28.899 28.738 0.000 0.000 1.243 104 Q HN 0.384 nan 8.270 nan 0.000 0.415 105 L N 3.518 124.739 121.223 -0.003 0.000 2.499 105 L HA 0.016 4.356 4.340 0.001 0.000 0.273 105 L C 0.773 177.643 176.870 -0.001 0.000 1.195 105 L CA 0.015 54.853 54.840 -0.003 0.000 0.882 105 L CB 0.338 42.394 42.059 -0.005 0.000 1.133 105 L HN 0.761 nan 8.230 nan 0.000 0.483 106 T N -1.038 113.516 114.554 -0.000 0.000 2.919 106 T HA 0.032 4.382 4.350 0.001 0.000 0.302 106 T C 0.969 175.668 174.700 -0.000 0.000 1.031 106 T CA -0.691 61.409 62.100 0.000 0.000 1.127 106 T CB 1.346 70.215 68.868 0.001 0.000 0.952 106 T HN 0.652 nan 8.240 nan 0.000 0.540 107 E N 1.512 121.712 120.200 0.000 0.000 2.147 107 E HA -0.223 4.127 4.350 0.001 0.000 0.199 107 E C 1.777 178.377 176.600 0.001 0.000 1.005 107 E CA 1.957 58.357 56.400 0.000 0.000 0.810 107 E CB -0.223 29.477 29.700 0.001 0.000 0.736 107 E HN 0.880 nan 8.360 nan 0.000 0.460 108 E N -0.700 119.500 120.200 0.000 0.000 2.106 108 E HA -0.129 4.221 4.350 0.001 0.000 0.192 108 E C 2.035 178.635 176.600 -0.000 0.000 0.984 108 E CA 1.189 57.589 56.400 0.000 0.000 0.806 108 E CB -0.144 29.556 29.700 0.000 0.000 0.750 108 E HN 0.043 nan 8.360 nan 0.000 0.458 109 R N 0.918 121.417 120.500 -0.001 0.000 2.090 109 R HA 0.041 4.382 4.340 0.001 0.000 0.228 109 R C 1.883 178.181 176.300 -0.002 0.000 1.110 109 R CA 1.204 57.303 56.100 -0.002 0.000 0.973 109 R CB -0.009 30.290 30.300 -0.002 0.000 0.869 109 R HN 0.026 nan 8.270 nan 0.000 0.440 110 R N 0.200 120.699 120.500 -0.001 0.000 2.103 110 R HA -0.223 4.118 4.340 0.001 0.000 0.234 110 R C 2.358 178.659 176.300 0.001 0.000 1.132 110 R CA 2.360 58.459 56.100 -0.001 0.000 0.925 110 R CB -0.613 29.688 30.300 0.000 0.000 0.842 110 R HN 0.352 nan 8.270 nan 0.000 0.430 111 R N 0.838 121.340 120.500 0.002 0.000 2.117 111 R HA -0.158 4.183 4.340 0.001 0.000 0.243 111 R C 2.037 178.339 176.300 0.004 0.000 1.143 111 R CA 1.716 57.819 56.100 0.004 0.000 0.968 111 R CB -0.422 29.880 30.300 0.004 0.000 0.863 111 R HN 0.214 nan 8.270 nan 0.000 0.444 112 E N 1.396 121.596 120.200 0.001 0.000 2.038 112 E HA -0.182 4.168 4.350 0.001 0.000 0.195 112 E C 2.054 178.652 176.600 -0.003 0.000 1.000 112 E CA 1.759 58.158 56.400 -0.002 0.000 0.803 112 E CB -0.137 29.560 29.700 -0.005 0.000 0.750 112 E HN 0.514 nan 8.360 nan 0.000 0.448 113 L N 0.189 121.411 121.223 -0.003 0.000 2.291 113 L HA -0.111 4.229 4.340 0.001 0.000 0.214 113 L C 2.517 179.390 176.870 0.005 0.000 1.120 113 L CA 0.107 54.945 54.840 -0.003 0.000 0.799 113 L CB -0.168 41.888 42.059 -0.006 0.000 0.925 113 L HN -0.016 nan 8.230 nan 0.000 0.446 114 V N -0.073 119.846 119.914 0.008 0.000 2.261 114 V HA -0.287 3.833 4.120 0.001 0.000 0.246 114 V C 2.541 178.649 176.094 0.022 0.000 1.047 114 V CA 1.725 64.034 62.300 0.015 0.000 1.015 114 V CB -0.383 31.448 31.823 0.013 0.000 0.642 114 V HN 0.328 nan 8.190 nan 0.000 0.446 115 K N -0.057 120.355 120.400 0.021 0.000 2.089 115 K HA -0.242 4.078 4.320 0.001 0.000 0.210 115 K C 2.253 178.881 176.600 0.047 0.000 1.048 115 K CA 1.749 58.056 56.287 0.032 0.000 0.926 115 K CB -0.383 32.129 32.500 0.020 0.000 0.714 115 K HN 0.521 nan 8.250 nan 0.000 0.448 116 Q N -0.759 119.054 119.800 0.021 0.000 2.084 116 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 116 Q C 2.179 178.213 176.000 0.057 0.000 0.978 116 Q CA 1.530 57.343 55.803 0.016 0.000 0.844 116 Q CB -0.207 28.525 28.738 -0.011 0.000 0.898 116 Q HN 0.409 nan 8.270 nan 0.000 0.426 117 A N 1.514 124.359 122.820 0.042 0.000 1.877 117 A HA -0.207 4.114 4.320 0.001 0.000 0.216 117 A C 1.960 179.576 177.584 0.054 0.000 1.186 117 A CA 1.440 53.503 52.037 0.042 0.000 0.620 117 A CB -0.367 18.649 19.000 0.027 0.000 0.822 117 A HN 0.180 nan 8.150 nan 0.000 0.443 118 K N -1.148 119.284 120.400 0.053 0.000 2.059 118 K HA -0.255 4.065 4.320 0.001 0.000 0.212 118 K C 2.172 178.813 176.600 0.068 0.000 1.050 118 K CA 1.702 58.018 56.287 0.048 0.000 0.927 118 K CB -0.481 32.045 32.500 0.043 0.000 0.714 118 K HN 0.713 nan 8.250 nan 0.000 0.447 119 H N 1.596 120.666 119.070 0.001 0.000 2.352 119 H HA -0.092 4.465 4.556 0.001 0.000 0.299 119 H C 1.718 177.046 175.328 0.001 0.000 1.097 119 H CA 1.776 57.825 56.048 0.001 0.000 1.311 119 H CB 0.251 30.014 29.762 0.001 0.000 1.377 119 H HN 0.129 nan 8.280 nan 0.000 0.504 120 K N -0.373 120.143 120.400 0.193 0.000 2.057 120 K HA -0.094 4.227 4.320 0.001 0.000 0.207 120 K C 2.443 179.057 176.600 0.023 0.000 1.049 120 K CA 0.934 57.291 56.287 0.116 0.000 0.931 120 K CB -0.271 32.284 32.500 0.091 0.000 0.714 120 K HN 0.341 nan 8.250 nan 0.000 0.440 121 G N 1.652 110.459 108.800 0.012 0.000 2.459 121 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 121 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 121 G C 1.221 176.100 174.900 -0.035 0.000 1.183 121 G CA 0.971 46.066 45.100 -0.008 0.000 0.776 121 G HN 0.332 nan 8.290 nan 0.000 0.552 122 E N 0.020 120.179 120.200 -0.069 0.000 2.085 122 E HA -0.154 4.197 4.350 0.001 0.000 0.194 122 E C 2.311 178.842 176.600 -0.116 0.000 0.994 122 E CA 1.118 57.457 56.400 -0.101 0.000 0.801 122 E CB -0.144 29.460 29.700 -0.159 0.000 0.743 122 E HN 0.645 nan 8.360 nan 0.000 0.453 123 E N 0.316 120.422 120.200 -0.157 0.000 2.049 123 E HA -0.257 4.094 4.350 0.001 0.000 0.198 123 E C 2.035 178.606 176.600 -0.049 0.000 1.007 123 E CA 1.226 57.558 56.400 -0.112 0.000 0.809 123 E CB -0.092 29.563 29.700 -0.075 0.000 0.749 123 E HN 0.253 nan 8.360 nan 0.000 0.450 124 A N 0.900 123.702 122.820 -0.030 0.000 1.898 124 A HA -0.180 4.141 4.320 0.001 0.000 0.216 124 A C 2.025 179.602 177.584 -0.011 0.000 1.181 124 A CA 1.502 53.530 52.037 -0.015 0.000 0.620 124 A CB -0.311 18.685 19.000 -0.007 0.000 0.819 124 A HN 0.120 nan 8.150 nan 0.000 0.442 125 K N -0.469 119.924 120.400 -0.011 0.000 2.002 125 K HA -0.077 4.244 4.320 0.001 0.000 0.209 125 K C 1.922 178.520 176.600 -0.003 0.000 1.048 125 K CA 1.397 57.686 56.287 0.002 0.000 0.930 125 K CB -0.472 32.029 32.500 0.002 0.000 0.714 125 K HN 0.262 nan 8.250 nan 0.000 0.438 126 V N 1.920 121.822 119.914 -0.019 0.000 2.317 126 V HA -0.311 3.809 4.120 0.001 0.000 0.251 126 V C 2.461 178.547 176.094 -0.012 0.000 1.065 126 V CA 2.398 64.686 62.300 -0.019 0.000 1.049 126 V CB -0.626 31.176 31.823 -0.035 0.000 0.651 126 V HN 0.491 nan 8.190 nan 0.000 0.450 127 S N -1.075 114.616 115.700 -0.014 0.000 2.423 127 S HA -0.106 4.364 4.470 0.001 0.000 0.231 127 S C 1.859 176.454 174.600 -0.009 0.000 1.014 127 S CA 1.378 59.571 58.200 -0.013 0.000 0.965 127 S CB -0.177 63.014 63.200 -0.015 0.000 0.785 127 S HN 0.325 nan 8.310 nan 0.000 0.495 128 V N 2.371 122.284 119.914 -0.002 0.000 2.379 128 V HA -0.091 4.029 4.120 0.001 0.000 0.245 128 V C 2.891 178.996 176.094 0.018 0.000 1.044 128 V CA 1.848 64.153 62.300 0.009 0.000 1.036 128 V CB -0.693 31.150 31.823 0.034 0.000 0.664 128 V HN 0.474 nan 8.190 nan 0.000 0.453 129 R N 0.408 120.918 120.500 0.017 0.000 2.105 129 R HA -0.152 4.189 4.340 0.001 0.000 0.239 129 R C 2.160 178.462 176.300 0.003 0.000 1.135 129 R CA 1.680 57.789 56.100 0.014 0.000 0.967 129 R CB -0.457 29.848 30.300 0.009 0.000 0.861 129 R HN 0.536 nan 8.270 nan 0.000 0.442 130 N N 0.901 119.599 118.700 -0.002 0.000 2.142 130 N HA -0.097 4.643 4.740 0.001 0.000 0.186 130 N C 1.889 177.393 175.510 -0.010 0.000 1.023 130 N CA 1.082 54.127 53.050 -0.007 0.000 0.852 130 N CB -0.189 38.293 38.487 -0.009 0.000 0.998 130 N HN 0.200 nan 8.380 nan 0.000 0.424 131 I N 1.211 121.775 120.570 -0.009 0.000 2.194 131 I HA -0.296 3.875 4.170 0.001 0.000 0.246 131 I C 2.672 178.784 176.117 -0.009 0.000 1.093 131 I CA 1.147 62.441 61.300 -0.011 0.000 1.355 131 I CB -0.159 37.833 38.000 -0.014 0.000 1.046 131 I HN 0.150 nan 8.210 nan 0.000 0.413 132 R N 1.108 121.608 120.500 0.000 0.000 2.066 132 R HA -0.223 4.118 4.340 0.001 0.000 0.232 132 R C 2.458 178.741 176.300 -0.028 0.000 1.131 132 R CA 1.644 57.743 56.100 -0.001 0.000 0.955 132 R CB -0.243 30.067 30.300 0.017 0.000 0.851 132 R HN 0.097 nan 8.270 nan 0.000 0.432 133 R N 1.144 121.628 120.500 -0.026 0.000 2.091 133 R HA -0.143 4.198 4.340 0.001 0.000 0.238 133 R C 2.205 178.468 176.300 -0.063 0.000 1.136 133 R CA 2.133 58.207 56.100 -0.042 0.000 0.959 133 R CB -0.265 30.022 30.300 -0.021 0.000 0.856 133 R HN 0.239 nan 8.270 nan 0.000 0.437 134 K N -0.670 119.703 120.400 -0.044 0.000 2.044 134 K HA -0.153 4.167 4.320 0.001 0.000 0.210 134 K C 1.850 178.412 176.600 -0.063 0.000 1.049 134 K CA 1.751 58.011 56.287 -0.045 0.000 0.927 134 K CB -0.267 32.216 32.500 -0.029 0.000 0.713 134 K HN 0.297 nan 8.250 nan 0.000 0.443 135 A N 0.487 123.271 122.820 -0.060 0.000 1.929 135 A HA -0.122 4.198 4.320 0.001 0.000 0.216 135 A C 2.004 179.514 177.584 -0.123 0.000 1.176 135 A CA 1.344 53.340 52.037 -0.068 0.000 0.628 135 A CB -0.432 18.546 19.000 -0.036 0.000 0.816 135 A HN 0.424 nan 8.150 nan 0.000 0.444 136 M N -0.146 119.356 119.600 -0.164 0.000 2.086 136 M HA -0.108 4.373 4.480 0.001 0.000 0.261 136 M C 1.597 177.531 176.300 -0.609 0.000 1.067 136 M CA 1.823 56.923 55.300 -0.333 0.000 1.116 136 M CB -0.559 31.880 32.600 -0.269 0.000 1.348 136 M HN 0.291 nan 8.290 nan 0.000 0.407 137 E N 0.020 119.997 120.200 -0.372 0.000 2.209 137 E HA -0.215 4.136 4.350 0.001 0.000 0.196 137 E C 1.967 178.488 176.600 -0.131 0.000 0.993 137 E CA 1.251 57.507 56.400 -0.240 0.000 0.819 137 E CB -0.416 29.235 29.700 -0.081 0.000 0.745 137 E HN 0.629 nan 8.360 nan 0.000 0.477 138 E N 0.283 120.410 120.200 -0.121 0.000 2.106 138 E HA -0.069 4.282 4.350 0.001 0.000 0.192 138 E C 1.978 178.550 176.600 -0.047 0.000 0.984 138 E CA 0.718 57.079 56.400 -0.066 0.000 0.806 138 E CB -0.170 29.494 29.700 -0.060 0.000 0.750 138 E HN 0.243 nan 8.360 nan 0.000 0.458 139 L N -0.732 120.445 121.223 -0.075 0.000 2.179 139 L HA -0.062 4.278 4.340 0.001 0.000 0.208 139 L C 2.271 179.203 176.870 0.105 0.000 1.096 139 L CA 1.099 55.937 54.840 -0.003 0.000 0.779 139 L CB -0.501 41.554 42.059 -0.007 0.000 0.922 139 L HN 0.288 nan 8.230 nan 0.000 0.443 140 H N -0.640 118.426 119.070 -0.006 0.000 2.389 140 H HA -0.120 4.436 4.556 0.000 0.000 0.299 140 H C 2.413 177.737 175.328 -0.007 0.000 1.081 140 H CA 0.697 56.742 56.048 -0.005 0.000 1.345 140 H CB 0.235 29.995 29.762 -0.004 0.000 1.393 140 H HN 0.209 nan 8.280 nan 0.000 0.520 141 R N 1.108 121.677 120.500 0.116 0.000 2.070 141 R HA -0.116 4.225 4.340 0.001 0.000 0.233 141 R C 2.207 178.530 176.300 0.038 0.000 1.137 141 R CA 1.305 57.439 56.100 0.056 0.000 0.945 141 R CB -0.178 30.138 30.300 0.026 0.000 0.845 141 R HN 0.263 nan 8.270 nan 0.000 0.430 142 I N 0.349 120.937 120.570 0.030 0.000 2.335 142 I HA -0.302 3.869 4.170 0.001 0.000 0.251 142 I C 2.727 178.857 176.117 0.021 0.000 1.129 142 I CA 1.333 62.642 61.300 0.016 0.000 1.402 142 I CB -0.239 37.763 38.000 0.003 0.000 1.069 142 I HN 0.259 nan 8.210 nan 0.000 0.424 143 R N 1.102 121.624 120.500 0.036 0.000 2.075 143 R HA -0.163 4.178 4.340 0.001 0.000 0.226 143 R C 2.265 178.574 176.300 0.014 0.000 1.114 143 R CA 1.188 57.303 56.100 0.026 0.000 0.972 143 R CB -0.011 30.309 30.300 0.034 0.000 0.869 143 R HN -0.015 nan 8.270 nan 0.000 0.437 144 K N 0.995 121.406 120.400 0.018 0.000 2.002 144 K HA -0.105 4.216 4.320 0.001 0.000 0.209 144 K C 1.399 178.003 176.600 0.006 0.000 1.048 144 K CA 1.842 58.134 56.287 0.008 0.000 0.930 144 K CB 0.086 32.594 32.500 0.013 0.000 0.714 144 K HN 0.193 nan 8.250 nan 0.000 0.438 145 E N -0.439 119.765 120.200 0.008 0.000 2.512 145 E HA 0.051 4.401 4.350 0.001 0.000 0.195 145 E C 0.573 177.174 176.600 0.002 0.000 1.083 145 E CA 0.730 57.133 56.400 0.004 0.000 0.873 145 E CB -0.066 29.636 29.700 0.003 0.000 0.897 145 E HN 0.537 nan 8.360 nan 0.000 0.514 146 G N 2.391 111.193 108.800 0.003 0.000 2.283 146 G HA2 -0.335 3.625 3.960 0.001 0.000 0.280 146 G HA3 -0.335 3.625 3.960 0.001 0.000 0.280 146 G C 0.421 175.321 174.900 -0.000 0.000 1.029 146 G CA 0.671 45.772 45.100 0.001 0.000 0.840 146 G HN 0.405 nan 8.290 nan 0.000 0.505 147 E N -0.360 119.839 120.200 -0.001 0.000 2.437 147 E HA 0.514 4.865 4.350 0.001 0.000 0.189 147 E C 0.977 177.574 176.600 -0.006 0.000 1.054 147 E CA 0.556 56.953 56.400 -0.005 0.000 0.874 147 E CB 0.377 30.072 29.700 -0.008 0.000 1.011 147 E HN 1.003 nan 8.360 nan 0.000 0.474 148 A N 0.242 123.061 122.820 -0.002 0.000 2.601 148 A HA 0.615 4.936 4.320 0.001 0.000 0.291 148 A C -0.197 177.388 177.584 0.003 0.000 1.075 148 A CA -0.450 51.586 52.037 -0.002 0.000 0.671 148 A CB 0.745 19.742 19.000 -0.005 0.000 1.277 148 A HN 0.125 nan 8.150 nan 0.000 0.417 149 G N -0.741 108.062 108.800 0.004 0.000 2.503 149 G HA2 0.428 4.388 3.960 0.001 0.000 0.257 149 G HA3 0.428 4.388 3.960 0.001 0.000 0.257 149 G C 0.413 175.318 174.900 0.008 0.000 1.214 149 G CA 0.399 45.502 45.100 0.005 0.000 0.839 149 G HN 0.919 nan 8.290 nan 0.000 0.559 150 E N -0.132 120.071 120.200 0.006 0.000 2.204 150 E HA -0.138 4.212 4.350 0.001 0.000 0.195 150 E C 1.553 178.160 176.600 0.011 0.000 0.990 150 E CA 0.980 57.385 56.400 0.007 0.000 0.821 150 E CB 0.155 29.857 29.700 0.003 0.000 0.750 150 E HN 0.615 nan 8.360 nan 0.000 0.477 151 D N 0.100 120.506 120.400 0.010 0.000 2.123 151 D HA -0.140 4.501 4.640 0.001 0.000 0.200 151 D C 1.643 177.953 176.300 0.016 0.000 0.976 151 D CA 0.722 54.729 54.000 0.012 0.000 0.831 151 D CB 0.187 40.993 40.800 0.010 0.000 0.974 151 D HN 0.227 nan 8.370 nan 0.000 0.469 152 E N 0.070 120.279 120.200 0.015 0.000 2.021 152 E HA -0.180 4.171 4.350 0.001 0.000 0.200 152 E C 2.292 178.905 176.600 0.021 0.000 1.015 152 E CA 1.195 57.605 56.400 0.017 0.000 0.824 152 E CB 0.090 29.797 29.700 0.011 0.000 0.762 152 E HN 0.066 nan 8.360 nan 0.000 0.454 153 V N 0.509 120.436 119.914 0.022 0.000 2.392 153 V HA -0.240 3.881 4.120 0.001 0.000 0.249 153 V C 2.288 178.406 176.094 0.039 0.000 1.059 153 V CA 1.938 64.257 62.300 0.032 0.000 1.051 153 V CB -1.022 30.824 31.823 0.039 0.000 0.658 153 V HN 0.467 nan 8.190 nan 0.000 0.455 154 G N 0.071 108.890 108.800 0.032 0.000 2.421 154 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 154 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 154 G C 1.667 176.587 174.900 0.034 0.000 1.171 154 G CA 0.494 45.614 45.100 0.033 0.000 0.775 154 G HN 0.336 nan 8.290 nan 0.000 0.543 155 R N 1.003 121.522 120.500 0.031 0.000 2.105 155 R HA 0.002 4.343 4.340 0.001 0.000 0.239 155 R C 2.789 179.114 176.300 0.042 0.000 1.135 155 R CA 1.295 57.415 56.100 0.034 0.000 0.967 155 R CB -1.336 28.984 30.300 0.033 0.000 0.861 155 R HN 0.372 nan 8.270 nan 0.000 0.442 156 A N 0.957 123.803 122.820 0.043 0.000 2.014 156 A HA -0.087 4.233 4.320 0.001 0.000 0.218 156 A C 1.951 179.563 177.584 0.047 0.000 1.163 156 A CA 0.967 53.033 52.037 0.048 0.000 0.652 156 A CB -0.168 18.853 19.000 0.035 0.000 0.808 156 A HN 0.361 nan 8.150 nan 0.000 0.449 157 E N 0.049 120.278 120.200 0.047 0.000 2.107 157 E HA -0.124 4.227 4.350 0.001 0.000 0.191 157 E C 1.827 178.455 176.600 0.046 0.000 0.982 157 E CA 1.017 57.447 56.400 0.051 0.000 0.809 157 E CB -0.108 29.636 29.700 0.074 0.000 0.756 157 E HN 0.554 nan 8.360 nan 0.000 0.459 158 K N 0.719 121.144 120.400 0.042 0.000 2.148 158 K HA -0.149 4.172 4.320 0.001 0.000 0.204 158 K C 1.727 178.352 176.600 0.040 0.000 1.050 158 K CA 1.357 57.666 56.287 0.036 0.000 0.942 158 K CB -0.015 32.503 32.500 0.030 0.000 0.724 158 K HN 0.030 nan 8.250 nan 0.000 0.446 159 D N 1.128 121.556 120.400 0.047 0.000 2.137 159 D HA -0.093 4.548 4.640 0.001 0.000 0.202 159 D C 1.798 178.135 176.300 0.063 0.000 0.970 159 D CA 0.527 54.559 54.000 0.054 0.000 0.837 159 D CB 0.111 40.951 40.800 0.068 0.000 0.981 159 D HN -0.003 nan 8.370 nan 0.000 0.475 160 L N 0.242 121.503 121.223 0.064 0.000 2.083 160 L HA -0.156 4.184 4.340 0.001 0.000 0.209 160 L C 1.407 178.316 176.870 0.066 0.000 1.083 160 L CA 1.583 56.464 54.840 0.068 0.000 0.752 160 L CB -0.308 41.780 42.059 0.048 0.000 0.899 160 L HN 0.087 nan 8.230 nan 0.000 0.433 161 D N -0.094 120.337 120.400 0.052 0.000 2.097 161 D HA -0.183 4.457 4.640 0.001 0.000 0.197 161 D C 2.184 178.526 176.300 0.069 0.000 0.984 161 D CA 1.070 55.098 54.000 0.048 0.000 0.826 161 D CB 0.037 40.854 40.800 0.028 0.000 0.973 161 D HN 0.221 nan 8.370 nan 0.000 0.460 162 K N -0.037 120.400 120.400 0.063 0.000 2.057 162 K HA -0.073 4.248 4.320 0.001 0.000 0.207 162 K C 2.089 178.715 176.600 0.045 0.000 1.049 162 K CA 1.077 57.403 56.287 0.065 0.000 0.931 162 K CB -0.152 32.369 32.500 0.036 0.000 0.714 162 K HN 0.090 nan 8.250 nan 0.000 0.440 163 T N 0.512 115.095 114.554 0.049 0.000 2.737 163 T HA -0.099 4.251 4.350 0.001 0.000 0.265 163 T C 1.872 176.636 174.700 0.106 0.000 1.038 163 T CA 1.650 63.777 62.100 0.045 0.000 1.144 163 T CB -0.237 68.704 68.868 0.122 0.000 0.866 163 T HN 0.269 nan 8.240 nan 0.000 0.434 164 T N 0.655 115.298 114.554 0.147 0.000 2.684 164 T HA -0.155 4.195 4.350 0.001 0.000 0.267 164 T C 1.698 176.503 174.700 0.175 0.000 1.036 164 T CA 1.340 63.545 62.100 0.175 0.000 1.148 164 T CB -0.501 68.440 68.868 0.121 0.000 0.863 164 T HN 0.578 nan 8.240 nan 0.000 0.436 165 H N 0.557 119.636 119.070 0.015 0.000 2.352 165 H HA -0.132 4.424 4.556 0.001 0.000 0.299 165 H C 2.584 177.887 175.328 -0.043 0.000 1.097 165 H CA 1.576 57.619 56.048 -0.009 0.000 1.311 165 H CB 0.026 29.777 29.762 -0.019 0.000 1.377 165 H HN 0.405 nan 8.280 nan 0.000 0.504 166 Q N -0.328 119.387 119.800 -0.141 0.000 2.181 166 Q HA -0.201 4.140 4.340 0.001 0.000 0.205 166 Q C 1.281 177.090 176.000 -0.318 0.000 0.980 166 Q CA 1.676 57.283 55.803 -0.326 0.000 0.862 166 Q CB 0.056 28.536 28.738 -0.431 0.000 0.905 166 Q HN 0.555 nan 8.270 nan 0.000 0.429 167 Y N -1.430 118.852 120.300 -0.030 0.000 2.436 167 Y HA -0.005 4.546 4.550 0.000 0.000 0.288 167 Y C 2.090 177.977 175.900 -0.022 0.000 1.112 167 Y CA 0.243 58.330 58.100 -0.023 0.000 1.220 167 Y CB 0.030 38.486 38.460 -0.006 0.000 1.073 167 Y HN -0.072 nan 8.280 nan 0.000 0.552 168 V N -0.647 119.347 119.914 0.133 0.000 2.407 168 V HA -0.290 3.830 4.120 0.001 0.000 0.248 168 V C 2.150 178.259 176.094 0.025 0.000 1.055 168 V CA 2.496 64.847 62.300 0.086 0.000 1.049 168 V CB -0.831 31.067 31.823 0.124 0.000 0.662 168 V HN 0.397 nan 8.190 nan 0.000 0.455 169 T N -1.194 113.332 114.554 -0.045 0.000 2.867 169 T HA -0.234 4.117 4.350 0.001 0.000 0.268 169 T C 1.889 176.538 174.700 -0.085 0.000 1.057 169 T CA 1.600 63.635 62.100 -0.109 0.000 1.136 169 T CB -0.118 68.598 68.868 -0.254 0.000 0.874 169 T HN 0.494 nan 8.240 nan 0.000 0.466 170 Q N -0.054 119.715 119.800 -0.052 0.000 2.172 170 Q HA 0.082 4.422 4.340 0.001 0.000 0.200 170 Q C 2.083 178.067 176.000 -0.026 0.000 0.964 170 Q CA 0.975 56.760 55.803 -0.030 0.000 0.855 170 Q CB -0.130 28.633 28.738 0.042 0.000 0.918 170 Q HN 0.507 nan 8.270 nan 0.000 0.444 171 I N 0.515 121.085 120.570 0.000 0.000 2.439 171 I HA -0.219 3.951 4.170 0.001 0.000 0.251 171 I C 1.381 177.475 176.117 -0.038 0.000 1.139 171 I CA 0.791 62.086 61.300 -0.008 0.000 1.438 171 I CB -0.028 37.980 38.000 0.013 0.000 1.085 171 I HN 0.145 nan 8.210 nan 0.000 0.427 172 D N 0.717 121.090 120.400 -0.045 0.000 2.178 172 D HA -0.161 4.479 4.640 0.001 0.000 0.202 172 D C 2.084 178.314 176.300 -0.116 0.000 0.974 172 D CA 1.022 54.987 54.000 -0.060 0.000 0.841 172 D CB -0.023 40.751 40.800 -0.044 0.000 0.953 172 D HN 0.345 nan 8.370 nan 0.000 0.478 173 E N 0.032 120.131 120.200 -0.168 0.000 2.031 173 E HA -0.118 4.233 4.350 0.001 0.000 0.193 173 E C 2.306 178.633 176.600 -0.454 0.000 0.994 173 E CA 0.557 56.747 56.400 -0.349 0.000 0.800 173 E CB -0.082 29.425 29.700 -0.321 0.000 0.752 173 E HN 0.259 nan 8.360 nan 0.000 0.447 174 L N 0.592 121.673 121.223 -0.236 0.000 2.127 174 L HA -0.195 4.146 4.340 0.001 0.000 0.211 174 L C 2.461 179.293 176.870 -0.062 0.000 1.089 174 L CA 0.654 55.424 54.840 -0.116 0.000 0.757 174 L CB -0.527 41.513 42.059 -0.033 0.000 0.899 174 L HN 0.077 nan 8.230 nan 0.000 0.434 175 V N -0.004 119.869 119.914 -0.068 0.000 2.270 175 V HA -0.268 3.853 4.120 0.001 0.000 0.245 175 V C 2.500 178.585 176.094 -0.015 0.000 1.043 175 V CA 1.751 64.036 62.300 -0.026 0.000 1.014 175 V CB -0.469 31.341 31.823 -0.021 0.000 0.645 175 V HN 0.404 nan 8.190 nan 0.000 0.447 176 K N -0.907 119.462 120.400 -0.052 0.000 2.103 176 K HA -0.188 4.132 4.320 0.001 0.000 0.207 176 K C 2.046 178.700 176.600 0.089 0.000 1.048 176 K CA 1.769 58.054 56.287 -0.004 0.000 0.930 176 K CB -0.321 32.160 32.500 -0.031 0.000 0.716 176 K HN 0.665 nan 8.250 nan 0.000 0.444 177 H N -0.047 119.022 119.070 -0.001 0.000 2.326 177 H HA -0.096 4.460 4.556 0.001 0.000 0.301 177 H C 2.181 177.507 175.328 -0.003 0.000 1.081 177 H CA 0.838 56.884 56.048 -0.003 0.000 1.334 177 H CB 0.176 29.936 29.762 -0.003 0.000 1.385 177 H HN -0.071 nan 8.280 nan 0.000 0.504 178 K N 1.417 121.891 120.400 0.123 0.000 2.057 178 K HA -0.165 4.156 4.320 0.001 0.000 0.207 178 K C 2.047 178.673 176.600 0.043 0.000 1.049 178 K CA 1.559 57.883 56.287 0.062 0.000 0.931 178 K CB -0.098 32.426 32.500 0.041 0.000 0.714 178 K HN 0.365 nan 8.250 nan 0.000 0.440 179 E N -1.095 119.131 120.200 0.043 0.000 2.106 179 E HA -0.117 4.233 4.350 0.001 0.000 0.192 179 E C 1.835 178.454 176.600 0.031 0.000 0.984 179 E CA 1.276 57.694 56.400 0.031 0.000 0.806 179 E CB -0.381 29.335 29.700 0.027 0.000 0.750 179 E HN 0.417 nan 8.360 nan 0.000 0.458 180 G N 0.957 109.785 108.800 0.046 0.000 2.432 180 G HA2 -0.298 3.662 3.960 0.001 0.000 0.219 180 G HA3 -0.298 3.662 3.960 0.001 0.000 0.219 180 G C 1.422 176.333 174.900 0.018 0.000 1.135 180 G CA 0.748 45.868 45.100 0.035 0.000 0.767 180 G HN 0.397 nan 8.290 nan 0.000 0.550 181 E N -0.252 119.960 120.200 0.020 0.000 2.274 181 E HA 0.044 4.394 4.350 0.001 0.000 0.194 181 E C 2.243 178.844 176.600 0.002 0.000 0.996 181 E CA 0.183 56.586 56.400 0.005 0.000 0.840 181 E CB -0.087 29.617 29.700 0.007 0.000 0.772 181 E HN 0.462 nan 8.360 nan 0.000 0.491 182 L N 0.153 121.380 121.223 0.007 0.000 2.307 182 L HA 0.022 4.362 4.340 0.001 0.000 0.211 182 L C 1.801 178.673 176.870 0.002 0.000 1.099 182 L CA 0.328 55.170 54.840 0.003 0.000 0.816 182 L CB 0.208 42.270 42.059 0.005 0.000 0.952 182 L HN 0.193 nan 8.230 nan 0.000 0.455 183 L N -1.169 120.056 121.223 0.004 0.000 2.693 183 L HA 0.188 4.528 4.340 0.001 0.000 0.235 183 L C -0.050 176.821 176.870 0.002 0.000 1.127 183 L CA -0.240 54.602 54.840 0.004 0.000 0.914 183 L CB -0.011 42.053 42.059 0.007 0.000 1.193 183 L HN 0.114 nan 8.230 nan 0.000 0.502 184 E N 0.000 120.200 120.200 -0.001 0.000 2.725 184 E HA 0.000 4.351 4.350 0.001 0.000 0.291 184 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 184 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440