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 1u53_1_A DATA FIRST_RESID -1 DATA SEQUENCE EFGcPDNGMS EEARQKFLEM HNSLRSSVAL GQAKDGAGGN APKAAKMKTM DATA SEQUENCE AYDcEVEKTA MNNAKQcVFK HSQPNQRKGL GENIFMSSDS GMDKAKAAEQ DATA SEQUENCE ASKAWFGELA EKGVGQNLKL TGGLFSRGVG HYTQMVWQET VKLGcYVEAc DATA SEQUENCE SNMCYVVcQY GPAGNMMGKD IYEKGEPcSK cENcDKEKGL cSA 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 -1 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.715 176.600 0.191 0.000 1.382 -1 E CA 0.000 56.474 56.400 0.123 0.000 0.976 -1 E CB 0.000 29.742 29.700 0.070 0.000 0.812 0 F N 2.098 122.062 119.950 0.024 0.000 2.659 0 F HA 0.649 5.173 4.527 -0.004 0.000 0.342 0 F C 0.574 176.396 175.800 0.035 0.000 1.168 0 F CA -0.256 57.760 58.000 0.027 0.000 1.003 0 F CB 1.635 40.652 39.000 0.029 0.000 1.267 0 F HN 0.864 nan 8.300 nan 0.000 0.463 1 G N 3.622 112.273 108.800 -0.249 0.000 2.476 1 G HA2 0.397 4.352 3.960 -0.009 0.000 0.269 1 G HA3 0.397 4.352 3.960 -0.009 0.000 0.269 1 G C -0.537 174.238 174.900 -0.208 0.000 1.195 1 G CA -0.445 44.561 45.100 -0.155 0.000 0.843 1 G HN 0.816 nan 8.290 nan 0.000 0.545 2 c N 1.105 119.686 118.600 -0.031 0.000 2.500 2 c HA 0.425 4.990 4.570 -0.009 0.000 0.367 2 c C -1.362 172.715 174.090 -0.021 0.000 1.283 2 c CA -0.801 55.545 56.329 0.030 0.000 2.456 2 c CB 0.527 43.126 42.510 0.148 0.000 2.457 2 c HN 0.588 nan 8.230 nan 0.000 0.632 3 P HA 0.105 nan 4.420 nan 0.000 0.271 3 P C -0.655 176.660 177.300 0.025 0.000 1.233 3 P CA 0.072 63.175 63.100 0.005 0.000 0.789 3 P CB 0.305 32.026 31.700 0.034 0.000 0.951 4 D N 1.335 121.744 120.400 0.014 0.000 2.608 4 D HA 0.007 4.642 4.640 -0.009 0.000 0.224 4 D C 0.210 176.541 176.300 0.052 0.000 1.123 4 D CA -0.141 53.872 54.000 0.023 0.000 1.030 4 D CB -1.053 39.751 40.800 0.006 0.000 1.093 4 D HN 0.205 nan 8.370 nan 0.000 0.497 5 N N 1.434 120.190 118.700 0.093 0.000 2.204 5 N HA 0.187 4.922 4.740 -0.009 0.000 0.219 5 N C 1.243 176.895 175.510 0.237 0.000 1.151 5 N CA 0.103 53.240 53.050 0.146 0.000 0.867 5 N CB 0.668 39.252 38.487 0.162 0.000 1.043 5 N HN 0.278 nan 8.380 nan 0.000 0.516 6 G N -0.259 108.632 108.800 0.152 0.000 2.232 6 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.226 6 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.226 6 G C -0.197 174.687 174.900 -0.026 0.000 0.996 6 G CA 0.189 45.358 45.100 0.115 0.000 0.626 6 G HN 0.447 nan 8.290 nan 0.000 0.509 7 M N 2.952 122.535 119.600 -0.028 0.000 2.216 7 M HA 0.650 5.125 4.480 -0.009 0.000 0.356 7 M C 0.851 177.114 176.300 -0.061 0.000 1.205 7 M CA -0.581 54.623 55.300 -0.160 0.000 1.122 7 M CB 1.141 33.700 32.600 -0.069 0.000 1.571 7 M HN 0.745 nan 8.290 nan 0.000 0.464 8 S N 2.571 118.226 115.700 -0.076 0.000 2.616 8 S HA 0.364 4.829 4.470 -0.009 0.000 0.277 8 S C 0.713 175.269 174.600 -0.073 0.000 1.234 8 S CA -0.631 57.533 58.200 -0.061 0.000 1.028 8 S CB 1.261 64.423 63.200 -0.063 0.000 0.988 8 S HN 0.765 nan 8.310 nan 0.000 0.522 9 E N 1.207 121.362 120.200 -0.074 0.000 2.160 9 E HA -0.145 4.200 4.350 -0.009 0.000 0.195 9 E C 1.477 178.013 176.600 -0.106 0.000 0.991 9 E CA 1.645 57.986 56.400 -0.099 0.000 0.810 9 E CB -0.320 29.332 29.700 -0.079 0.000 0.742 9 E HN 0.814 nan 8.360 nan 0.000 0.466 10 E N -0.230 119.918 120.200 -0.087 0.000 2.077 10 E HA -0.120 4.225 4.350 -0.009 0.000 0.193 10 E C 1.878 178.412 176.600 -0.110 0.000 0.989 10 E CA 1.383 57.729 56.400 -0.090 0.000 0.800 10 E CB -0.396 29.256 29.700 -0.080 0.000 0.746 10 E HN 0.366 nan 8.360 nan 0.000 0.452 11 A N 0.752 123.508 122.820 -0.106 0.000 1.929 11 A HA -0.121 4.194 4.320 -0.009 0.000 0.216 11 A C 2.007 179.574 177.584 -0.029 0.000 1.176 11 A CA 1.190 53.156 52.037 -0.119 0.000 0.628 11 A CB -0.250 18.710 19.000 -0.067 0.000 0.816 11 A HN 0.064 nan 8.150 nan 0.000 0.444 12 R N -0.457 120.003 120.500 -0.067 0.000 2.081 12 R HA -0.142 4.193 4.340 -0.009 0.000 0.235 12 R C 2.431 178.622 176.300 -0.182 0.000 1.131 12 R CA 1.669 57.632 56.100 -0.228 0.000 0.960 12 R CB -0.370 29.559 30.300 -0.619 0.000 0.856 12 R HN 0.662 nan 8.270 nan 0.000 0.436 13 Q N 0.454 120.163 119.800 -0.151 0.000 2.084 13 Q HA -0.192 4.142 4.340 -0.009 0.000 0.202 13 Q C 2.046 178.027 176.000 -0.031 0.000 0.978 13 Q CA 1.325 57.078 55.803 -0.084 0.000 0.844 13 Q CB -0.048 28.642 28.738 -0.079 0.000 0.898 13 Q HN 0.021 nan 8.270 nan 0.000 0.426 14 K N 0.604 120.958 120.400 -0.077 0.000 2.057 14 K HA -0.140 4.175 4.320 -0.009 0.000 0.207 14 K C 1.556 178.136 176.600 -0.034 0.000 1.049 14 K CA 1.323 57.541 56.287 -0.115 0.000 0.931 14 K CB -0.314 32.038 32.500 -0.246 0.000 0.714 14 K HN 0.039 nan 8.250 nan 0.000 0.440 15 F N 0.317 120.308 119.950 0.067 0.000 2.102 15 F HA -0.125 4.396 4.527 -0.010 0.000 0.298 15 F C 2.066 178.024 175.800 0.263 0.000 1.105 15 F CA 1.230 59.351 58.000 0.202 0.000 1.239 15 F CB -0.816 38.308 39.000 0.208 0.000 0.991 15 F HN 0.062 nan 8.300 nan 0.000 0.474 16 L N 0.230 121.675 121.223 0.370 0.000 2.027 16 L HA -0.160 4.175 4.340 -0.009 0.000 0.206 16 L C 2.136 179.138 176.870 0.221 0.000 1.074 16 L CA 1.821 56.831 54.840 0.284 0.000 0.745 16 L CB -0.812 41.388 42.059 0.234 0.000 0.898 16 L HN 0.142 nan 8.230 nan 0.000 0.433 17 E N -1.044 119.240 120.200 0.140 0.000 2.077 17 E HA -0.236 4.109 4.350 -0.009 0.000 0.193 17 E C 2.188 178.837 176.600 0.081 0.000 0.989 17 E CA 1.560 58.010 56.400 0.083 0.000 0.800 17 E CB -0.207 29.510 29.700 0.028 0.000 0.746 17 E HN 0.472 nan 8.360 nan 0.000 0.452 18 M N 0.002 119.657 119.600 0.091 0.000 2.117 18 M HA -0.163 4.311 4.480 -0.009 0.000 0.262 18 M C 2.083 178.420 176.300 0.061 0.000 1.065 18 M CA 1.609 56.928 55.300 0.032 0.000 1.114 18 M CB -0.796 31.812 32.600 0.013 0.000 1.361 18 M HN 0.212 nan 8.290 nan 0.000 0.408 19 H N 0.434 119.588 119.070 0.139 0.000 2.321 19 H HA -0.067 4.483 4.556 -0.009 0.000 0.300 19 H C 1.975 177.366 175.328 0.104 0.000 1.087 19 H CA 1.593 57.744 56.048 0.173 0.000 1.319 19 H CB -0.205 29.709 29.762 0.252 0.000 1.379 19 H HN 0.345 nan 8.280 nan 0.000 0.501 20 N N -0.459 118.365 118.700 0.207 0.000 2.188 20 N HA -0.128 4.607 4.740 -0.009 0.000 0.184 20 N C 2.082 177.621 175.510 0.048 0.000 1.018 20 N CA 1.060 54.180 53.050 0.117 0.000 0.858 20 N CB -0.325 38.221 38.487 0.100 0.000 0.989 20 N HN 0.228 nan 8.380 nan 0.000 0.426 21 S N 0.808 116.518 115.700 0.018 0.000 2.359 21 S HA -0.005 4.460 4.470 -0.009 0.000 0.224 21 S C 1.992 176.541 174.600 -0.085 0.000 1.035 21 S CA 0.816 58.994 58.200 -0.036 0.000 1.018 21 S CB -0.182 62.981 63.200 -0.062 0.000 0.876 21 S HN 0.220 nan 8.310 nan 0.000 0.448 22 L N 0.534 121.665 121.223 -0.153 0.000 2.109 22 L HA 0.038 4.373 4.340 -0.009 0.000 0.207 22 L C 2.887 179.734 176.870 -0.037 0.000 1.086 22 L CA 1.011 55.669 54.840 -0.305 0.000 0.760 22 L CB -0.441 41.210 42.059 -0.681 0.000 0.910 22 L HN 0.241 nan 8.230 nan 0.000 0.437 23 R N -0.525 119.996 120.500 0.035 0.000 2.103 23 R HA -0.197 4.138 4.340 -0.009 0.000 0.242 23 R C 2.628 178.930 176.300 0.002 0.000 1.142 23 R CA 1.739 57.868 56.100 0.050 0.000 0.960 23 R CB -0.516 29.821 30.300 0.062 0.000 0.858 23 R HN 0.270 nan 8.270 nan 0.000 0.439 24 S N 0.395 116.094 115.700 -0.002 0.000 2.355 24 S HA -0.163 4.301 4.470 -0.009 0.000 0.222 24 S C 2.121 176.719 174.600 -0.003 0.000 1.031 24 S CA 1.652 59.845 58.200 -0.011 0.000 0.993 24 S CB -0.274 62.922 63.200 -0.007 0.000 0.859 24 S HN 0.481 nan 8.310 nan 0.000 0.453 25 S N 1.058 116.760 115.700 0.003 0.000 2.365 25 S HA -0.107 4.357 4.470 -0.009 0.000 0.225 25 S C 1.863 176.513 174.600 0.083 0.000 1.039 25 S CA 1.649 59.870 58.200 0.035 0.000 1.033 25 S CB -1.179 62.035 63.200 0.025 0.000 0.887 25 S HN 0.374 nan 8.310 nan 0.000 0.447 26 V N 2.830 122.821 119.914 0.127 0.000 2.261 26 V HA -0.114 4.001 4.120 -0.009 0.000 0.246 26 V C 3.221 179.305 176.094 -0.016 0.000 1.047 26 V CA 1.769 64.145 62.300 0.127 0.000 1.015 26 V CB -1.619 30.304 31.823 0.167 0.000 0.642 26 V HN 0.705 nan 8.190 nan 0.000 0.446 27 A N -0.460 122.300 122.820 -0.100 0.000 1.978 27 A HA -0.142 4.173 4.320 -0.009 0.000 0.220 27 A C 2.090 179.649 177.584 -0.040 0.000 1.170 27 A CA 1.681 53.637 52.037 -0.135 0.000 0.636 27 A CB -0.530 18.391 19.000 -0.132 0.000 0.810 27 A HN 0.541 nan 8.150 nan 0.000 0.448 28 L N -1.281 119.937 121.223 -0.008 0.000 2.599 28 L HA 0.182 4.517 4.340 -0.009 0.000 0.230 28 L C 1.567 178.454 176.870 0.027 0.000 1.141 28 L CA 0.482 55.328 54.840 0.010 0.000 0.877 28 L CB -0.229 41.836 42.059 0.010 0.000 1.009 28 L HN 0.593 nan 8.230 nan 0.000 0.447 29 G N 0.144 108.969 108.800 0.043 0.000 2.137 29 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.237 29 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.237 29 G C 0.585 175.522 174.900 0.061 0.000 1.002 29 G CA 0.181 45.317 45.100 0.060 0.000 0.702 29 G HN 0.490 nan 8.290 nan 0.000 0.515 30 Q N -0.697 119.143 119.800 0.067 0.000 2.282 30 Q HA 0.523 4.858 4.340 -0.009 0.000 0.206 30 Q C 1.150 177.204 176.000 0.089 0.000 0.878 30 Q CA 0.527 56.367 55.803 0.063 0.000 0.944 30 Q CB 1.001 29.767 28.738 0.048 0.000 1.100 30 Q HN 0.789 nan 8.270 nan 0.000 0.509 31 A N 1.508 124.404 122.820 0.126 0.000 2.252 31 A HA 0.364 4.679 4.320 -0.009 0.000 0.309 31 A C -0.424 177.219 177.584 0.099 0.000 1.285 31 A CA -0.518 51.623 52.037 0.173 0.000 0.900 31 A CB 0.530 19.715 19.000 0.310 0.000 1.157 31 A HN -0.062 nan 8.150 nan 0.000 0.536 32 K N 1.838 122.282 120.400 0.074 0.000 2.448 32 K HA 0.142 4.457 4.320 -0.009 0.000 0.278 32 K C -0.634 175.947 176.600 -0.031 0.000 1.009 32 K CA 0.359 56.660 56.287 0.024 0.000 0.995 32 K CB 0.411 32.925 32.500 0.023 0.000 0.917 32 K HN 0.677 nan 8.250 nan 0.000 0.481 33 D N 2.604 122.980 120.400 -0.040 0.000 2.308 33 D HA 0.292 4.926 4.640 -0.009 0.000 0.242 33 D C 0.797 177.057 176.300 -0.068 0.000 1.059 33 D CA -0.434 53.514 54.000 -0.086 0.000 0.830 33 D CB 1.586 42.353 40.800 -0.055 0.000 1.161 33 D HN 0.625 nan 8.370 nan 0.000 0.494 34 G N 2.489 111.235 108.800 -0.089 0.000 2.498 34 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.219 34 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.219 34 G C 1.202 176.077 174.900 -0.043 0.000 1.119 34 G CA 0.838 45.903 45.100 -0.059 0.000 0.766 34 G HN 0.568 nan 8.290 nan 0.000 0.552 35 A N -0.468 122.324 122.820 -0.046 0.000 2.168 35 A HA 0.519 4.833 4.320 -0.009 0.000 0.215 35 A C 1.333 178.906 177.584 -0.019 0.000 1.152 35 A CA 1.344 53.364 52.037 -0.029 0.000 0.716 35 A CB -0.318 18.665 19.000 -0.029 0.000 0.794 35 A HN 1.686 nan 8.150 nan 0.000 0.465 36 G N -3.359 105.430 108.800 -0.019 0.000 2.528 36 G HA2 0.505 4.460 3.960 -0.009 0.000 0.681 36 G HA3 0.505 4.460 3.960 -0.009 0.000 0.681 36 G C 0.545 175.443 174.900 -0.004 0.000 1.340 36 G CA -0.145 44.950 45.100 -0.009 0.000 0.855 36 G HN 2.146 nan 8.290 nan 0.000 0.649 37 G N 1.241 110.042 108.800 0.002 0.000 2.598 37 G HA2 0.021 3.975 3.960 -0.009 0.000 0.269 37 G HA3 0.021 3.975 3.960 -0.009 0.000 0.269 37 G C 0.043 174.951 174.900 0.013 0.000 1.289 37 G CA 0.622 45.728 45.100 0.009 0.000 0.926 37 G HN 1.715 nan 8.290 nan 0.000 0.567 38 N N 0.226 118.941 118.700 0.025 0.000 2.483 38 N HA 0.696 5.431 4.740 -0.009 0.000 0.285 38 N C 0.667 176.209 175.510 0.053 0.000 1.210 38 N CA 0.275 53.349 53.050 0.039 0.000 0.931 38 N CB 1.296 39.815 38.487 0.052 0.000 1.220 38 N HN 1.228 nan 8.380 nan 0.000 0.542 39 A N 1.133 124.000 122.820 0.079 0.000 2.483 39 A HA 0.299 4.614 4.320 -0.009 0.000 0.238 39 A C -2.024 175.660 177.584 0.166 0.000 1.070 39 A CA -0.550 51.571 52.037 0.139 0.000 0.770 39 A CB -0.671 18.464 19.000 0.225 0.000 1.008 39 A HN 0.469 nan 8.150 nan 0.000 0.497 40 P HA 0.150 nan 4.420 nan 0.000 0.272 40 P C -0.561 176.891 177.300 0.252 0.000 1.223 40 P CA -0.150 63.059 63.100 0.181 0.000 0.784 40 P CB 0.411 32.192 31.700 0.135 0.000 0.923 41 K N 0.662 121.157 120.400 0.157 0.000 2.319 41 K HA 0.433 4.747 4.320 -0.009 0.000 0.265 41 K C 0.240 176.940 176.600 0.168 0.000 1.000 41 K CA -0.190 56.165 56.287 0.113 0.000 0.943 41 K CB 0.287 32.826 32.500 0.065 0.000 0.950 41 K HN 0.487 nan 8.250 nan 0.000 0.485 42 A N 1.127 123.971 122.820 0.040 0.000 2.318 42 A HA 0.530 4.844 4.320 -0.009 0.000 0.324 42 A C 0.532 178.128 177.584 0.020 0.000 1.170 42 A CA -0.493 51.558 52.037 0.023 0.000 0.810 42 A CB 1.384 20.148 19.000 -0.394 0.000 1.198 42 A HN 0.805 nan 8.150 nan 0.000 0.484 43 A N 2.095 124.951 122.820 0.060 0.000 2.072 43 A HA 0.178 4.493 4.320 -0.009 0.000 0.216 43 A C 1.035 178.625 177.584 0.011 0.000 1.156 43 A CA 1.407 53.462 52.037 0.031 0.000 0.701 43 A CB -0.196 18.825 19.000 0.035 0.000 0.816 43 A HN 0.925 nan 8.150 nan 0.000 0.458 44 K N -1.545 118.857 120.400 0.003 0.000 3.481 44 K HA 0.361 4.676 4.320 -0.009 0.000 0.166 44 K C -0.580 176.008 176.600 -0.020 0.000 1.032 44 K CA -0.428 55.856 56.287 -0.005 0.000 0.776 44 K CB -0.481 32.020 32.500 0.002 0.000 0.797 44 K HN 0.081 nan 8.250 nan 0.000 0.516 45 M N 2.740 122.310 119.600 -0.051 0.000 2.227 45 M HA 0.166 4.641 4.480 -0.009 0.000 0.349 45 M C -0.717 175.569 176.300 -0.023 0.000 1.443 45 M CA 0.485 55.742 55.300 -0.072 0.000 1.110 45 M CB 0.438 32.951 32.600 -0.145 0.000 1.773 45 M HN 0.202 nan 8.290 nan 0.000 0.463 46 K N 3.443 123.844 120.400 0.003 0.000 2.174 46 K HA 0.313 4.628 4.320 -0.009 0.000 0.275 46 K C -0.219 176.405 176.600 0.041 0.000 1.015 46 K CA -0.551 55.751 56.287 0.024 0.000 0.933 46 K CB 0.570 33.092 32.500 0.037 0.000 1.025 46 K HN 0.622 nan 8.250 nan 0.000 0.463 47 T N 3.312 117.890 114.554 0.040 0.000 2.916 47 T HA 0.093 4.438 4.350 -0.009 0.000 0.303 47 T C 0.501 175.241 174.700 0.066 0.000 1.025 47 T CA 0.054 62.187 62.100 0.053 0.000 1.142 47 T CB 0.249 69.143 68.868 0.044 0.000 0.947 47 T HN 0.314 nan 8.240 nan 0.000 0.544 48 M N 2.438 122.090 119.600 0.087 0.000 2.288 48 M HA 0.555 5.030 4.480 -0.009 0.000 0.334 48 M C 0.264 176.609 176.300 0.074 0.000 1.150 48 M CA -0.566 54.783 55.300 0.082 0.000 1.118 48 M CB 1.101 33.761 32.600 0.100 0.000 1.501 48 M HN 0.679 nan 8.290 nan 0.000 0.462 49 A N 1.769 124.620 122.820 0.052 0.000 2.356 49 A HA 0.600 4.915 4.320 -0.009 0.000 0.323 49 A C -1.688 175.931 177.584 0.058 0.000 1.119 49 A CA -0.561 51.518 52.037 0.070 0.000 0.790 49 A CB 0.780 19.810 19.000 0.050 0.000 1.273 49 A HN 0.745 nan 8.150 nan 0.000 0.452 50 Y N 1.129 121.432 120.300 0.005 0.000 2.346 50 Y HA 0.396 4.943 4.550 -0.004 0.000 0.330 50 Y C -0.113 175.787 175.900 0.001 0.000 1.178 50 Y CA 0.662 58.758 58.100 -0.007 0.000 1.331 50 Y CB 0.838 39.309 38.460 0.018 0.000 1.253 50 Y HN 0.656 nan 8.280 nan 0.000 0.529 51 D N 3.906 124.051 120.400 -0.424 0.000 2.686 51 D HA 0.175 4.810 4.640 -0.009 0.000 0.249 51 D C -0.141 176.057 176.300 -0.171 0.000 1.260 51 D CA -0.420 53.472 54.000 -0.180 0.000 0.910 51 D CB 1.197 41.879 40.800 -0.197 0.000 1.323 51 D HN 0.741 nan 8.370 nan 0.000 0.561 52 c N 2.673 121.315 118.600 0.069 0.000 2.432 52 c HA -0.023 4.542 4.570 -0.009 0.000 0.280 52 c C 2.259 176.380 174.090 0.051 0.000 1.353 52 c CA 0.080 56.494 56.329 0.140 0.000 1.766 52 c CB -0.329 42.337 42.510 0.260 0.000 1.924 52 c HN 0.642 nan 8.230 nan 0.000 0.509 53 E N 0.896 121.100 120.200 0.008 0.000 2.106 53 E HA -0.109 4.235 4.350 -0.009 0.000 0.192 53 E C 2.315 178.874 176.600 -0.068 0.000 0.984 53 E CA 0.951 57.338 56.400 -0.021 0.000 0.806 53 E CB -0.398 29.285 29.700 -0.029 0.000 0.750 53 E HN 0.512 nan 8.360 nan 0.000 0.458 54 V N 1.524 121.362 119.914 -0.126 0.000 2.358 54 V HA -0.227 3.888 4.120 -0.009 0.000 0.246 54 V C 2.479 178.465 176.094 -0.181 0.000 1.047 54 V CA 1.910 64.103 62.300 -0.177 0.000 1.035 54 V CB -0.481 31.185 31.823 -0.261 0.000 0.658 54 V HN 0.296 nan 8.190 nan 0.000 0.452 55 E N 0.632 120.725 120.200 -0.178 0.000 2.118 55 E HA -0.312 4.032 4.350 -0.009 0.000 0.195 55 E C 2.295 178.888 176.600 -0.012 0.000 0.992 55 E CA 1.750 58.116 56.400 -0.057 0.000 0.804 55 E CB -0.127 29.638 29.700 0.109 0.000 0.741 55 E HN 0.604 nan 8.360 nan 0.000 0.458 56 K N -0.042 120.343 120.400 -0.024 0.000 2.026 56 K HA -0.143 4.172 4.320 -0.009 0.000 0.208 56 K C 2.176 178.730 176.600 -0.076 0.000 1.048 56 K CA 2.016 58.278 56.287 -0.042 0.000 0.929 56 K CB -0.227 32.259 32.500 -0.022 0.000 0.713 56 K HN 0.256 nan 8.250 nan 0.000 0.439 57 T N -1.318 113.193 114.554 -0.072 0.000 2.904 57 T HA 0.042 4.387 4.350 -0.009 0.000 0.267 57 T C 2.068 176.721 174.700 -0.079 0.000 1.059 57 T CA 0.829 62.886 62.100 -0.071 0.000 1.137 57 T CB -0.306 68.525 68.868 -0.063 0.000 0.879 57 T HN 0.267 nan 8.240 nan 0.000 0.467 58 A N 1.927 124.694 122.820 -0.089 0.000 1.902 58 A HA 0.027 4.341 4.320 -0.009 0.000 0.217 58 A C 2.451 179.988 177.584 -0.079 0.000 1.181 58 A CA 1.838 53.827 52.037 -0.081 0.000 0.623 58 A CB -0.907 18.035 19.000 -0.096 0.000 0.818 58 A HN 0.551 nan 8.150 nan 0.000 0.443 59 M N -0.137 119.384 119.600 -0.132 0.000 2.106 59 M HA -0.237 4.237 4.480 -0.009 0.000 0.259 59 M C 1.572 177.704 176.300 -0.280 0.000 1.068 59 M CA 2.222 57.275 55.300 -0.413 0.000 1.100 59 M CB -0.437 31.775 32.600 -0.645 0.000 1.351 59 M HN 0.415 nan 8.290 nan 0.000 0.404 60 N N 1.089 119.691 118.700 -0.163 0.000 2.205 60 N HA -0.189 4.545 4.740 -0.009 0.000 0.186 60 N C 1.426 176.911 175.510 -0.041 0.000 1.015 60 N CA 1.426 54.419 53.050 -0.095 0.000 0.862 60 N CB -0.865 37.584 38.487 -0.063 0.000 0.986 60 N HN 0.518 nan 8.380 nan 0.000 0.429 61 N N 1.074 119.757 118.700 -0.028 0.000 2.092 61 N HA -0.005 4.730 4.740 -0.009 0.000 0.189 61 N C 1.559 177.140 175.510 0.118 0.000 1.040 61 N CA 1.465 54.541 53.050 0.043 0.000 0.845 61 N CB -0.476 38.021 38.487 0.017 0.000 1.017 61 N HN 0.138 nan 8.380 nan 0.000 0.426 62 A N 1.668 124.491 122.820 0.006 0.000 1.917 62 A HA -0.152 4.163 4.320 -0.009 0.000 0.219 62 A C 2.096 179.823 177.584 0.237 0.000 1.182 62 A CA 1.483 53.556 52.037 0.060 0.000 0.633 62 A CB -0.514 18.531 19.000 0.075 0.000 0.819 62 A HN 0.282 nan 8.150 nan 0.000 0.448 63 K N -0.165 120.280 120.400 0.075 0.000 2.280 63 K HA -0.125 4.190 4.320 -0.009 0.000 0.202 63 K C 1.880 178.545 176.600 0.108 0.000 1.047 63 K CA 1.310 57.641 56.287 0.073 0.000 0.942 63 K CB -0.294 32.183 32.500 -0.038 0.000 0.739 63 K HN 0.744 nan 8.250 nan 0.000 0.457 64 Q N -0.809 119.067 119.800 0.126 0.000 2.369 64 Q HA -0.014 4.321 4.340 -0.009 0.000 0.206 64 Q C 0.603 176.666 176.000 0.104 0.000 0.963 64 Q CA 0.240 56.103 55.803 0.100 0.000 0.894 64 Q CB -0.220 28.570 28.738 0.086 0.000 0.965 64 Q HN 0.214 nan 8.270 nan 0.000 0.475 65 c N 0.604 119.309 118.600 0.175 0.000 4.365 65 c HA -0.106 4.458 4.570 -0.009 0.000 0.299 65 c C 0.003 174.052 174.090 -0.068 0.000 1.409 65 c CA -0.291 56.093 56.329 0.091 0.000 2.007 65 c CB -2.601 39.962 42.510 0.088 0.000 1.264 65 c HN 0.249 nan 8.230 nan 0.000 0.777 66 V N 0.358 120.198 119.914 -0.124 0.000 2.487 66 V HA 0.414 4.529 4.120 -0.009 0.000 0.298 66 V C -0.008 175.882 176.094 -0.341 0.000 1.028 66 V CA -0.406 61.803 62.300 -0.151 0.000 0.860 66 V CB 1.658 33.458 31.823 -0.039 0.000 0.991 66 V HN 0.281 nan 8.190 nan 0.000 0.427 67 F N 6.010 125.661 119.950 -0.499 0.000 2.556 67 F HA 0.483 5.004 4.527 -0.009 0.000 0.344 67 F C 0.266 175.989 175.800 -0.130 0.000 1.255 67 F CA 0.408 58.120 58.000 -0.480 0.000 1.091 67 F CB -0.340 38.474 39.000 -0.309 0.000 1.325 67 F HN 0.480 nan 8.300 nan 0.000 0.627 68 K N 4.087 124.305 120.400 -0.304 0.000 2.572 68 K HA 0.191 4.506 4.320 -0.009 0.000 0.263 68 K C -1.211 175.293 176.600 -0.161 0.000 0.932 68 K CA -0.856 55.313 56.287 -0.197 0.000 0.838 68 K CB 1.034 33.511 32.500 -0.039 0.000 1.366 68 K HN 0.531 nan 8.250 nan 0.000 0.425 69 H N 0.576 119.600 119.070 -0.078 0.000 2.897 69 H HA 0.027 4.577 4.556 -0.009 0.000 0.347 69 H C 0.252 175.573 175.328 -0.013 0.000 1.068 69 H CA 1.126 57.153 56.048 -0.035 0.000 1.426 69 H CB 0.782 30.522 29.762 -0.036 0.000 1.410 69 H HN 0.550 nan 8.280 nan 0.000 0.597 70 S N 3.034 118.811 115.700 0.129 0.000 2.601 70 S HA 0.145 4.610 4.470 -0.009 0.000 0.271 70 S C -0.028 174.600 174.600 0.045 0.000 1.305 70 S CA -1.225 57.015 58.200 0.066 0.000 1.022 70 S CB 1.228 64.452 63.200 0.040 0.000 0.940 70 S HN 0.552 nan 8.310 nan 0.000 0.525 71 Q N 0.977 120.789 119.800 0.020 0.000 2.354 71 Q HA 0.206 4.540 4.340 -0.009 0.000 0.244 71 Q C -1.626 174.366 176.000 -0.013 0.000 0.969 71 Q CA -1.841 53.961 55.803 -0.000 0.000 0.885 71 Q CB 0.446 29.183 28.738 -0.003 0.000 1.241 71 Q HN 0.469 nan 8.270 nan 0.000 0.461 72 P HA -0.184 nan 4.420 nan 0.000 0.216 72 P C 0.872 178.153 177.300 -0.032 0.000 1.150 72 P CA 1.316 64.393 63.100 -0.039 0.000 0.843 72 P CB 0.175 31.844 31.700 -0.051 0.000 0.787 73 N N -0.678 118.006 118.700 -0.026 0.000 2.573 73 N HA -0.139 4.596 4.740 -0.009 0.000 0.187 73 N C 1.192 176.690 175.510 -0.021 0.000 1.107 73 N CA 0.507 53.543 53.050 -0.023 0.000 0.918 73 N CB 0.042 38.517 38.487 -0.020 0.000 0.966 73 N HN 0.283 nan 8.380 nan 0.000 0.448 74 Q N -0.190 119.599 119.800 -0.018 0.000 2.319 74 Q HA 0.083 4.418 4.340 -0.009 0.000 0.202 74 Q C -0.168 175.818 176.000 -0.023 0.000 0.896 74 Q CA 0.168 55.961 55.803 -0.017 0.000 0.942 74 Q CB 0.527 29.259 28.738 -0.008 0.000 1.083 74 Q HN 0.324 nan 8.270 nan 0.000 0.510 75 R N -0.757 119.727 120.500 -0.027 0.000 2.570 75 R HA 0.270 4.605 4.340 -0.009 0.000 0.246 75 R C -1.166 175.111 176.300 -0.039 0.000 1.417 75 R CA -0.491 55.589 56.100 -0.035 0.000 1.525 75 R CB 0.060 30.342 30.300 -0.030 0.000 1.403 75 R HN -0.190 nan 8.270 nan 0.000 0.754 76 K N 0.947 121.325 120.400 -0.037 0.000 2.472 76 K HA 0.141 4.456 4.320 -0.009 0.000 0.280 76 K C 0.958 177.534 176.600 -0.041 0.000 1.028 76 K CA 1.447 57.711 56.287 -0.037 0.000 1.045 76 K CB 0.558 33.039 32.500 -0.032 0.000 0.902 76 K HN 0.727 nan 8.250 nan 0.000 0.478 77 G N 2.391 111.165 108.800 -0.044 0.000 2.148 77 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.254 77 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.254 77 G C -0.115 174.756 174.900 -0.048 0.000 0.981 77 G CA -0.092 44.981 45.100 -0.044 0.000 0.670 77 G HN 0.454 nan 8.290 nan 0.000 0.528 78 L N -0.238 120.954 121.223 -0.052 0.000 2.354 78 L HA 0.786 5.121 4.340 -0.009 0.000 0.269 78 L C 1.043 177.885 176.870 -0.047 0.000 1.005 78 L CA -0.703 54.111 54.840 -0.043 0.000 0.819 78 L CB 1.968 44.000 42.059 -0.044 0.000 1.311 78 L HN 0.177 nan 8.230 nan 0.000 0.423 79 G N 0.379 109.169 108.800 -0.017 0.000 2.535 79 G HA2 0.582 4.537 3.960 -0.009 0.000 0.303 79 G HA3 0.582 4.537 3.960 -0.009 0.000 0.303 79 G C -1.313 173.652 174.900 0.108 0.000 1.237 79 G CA -0.116 44.959 45.100 -0.041 0.000 0.986 79 G HN 0.652 nan 8.290 nan 0.000 0.494 80 E N -0.662 119.586 120.200 0.081 0.000 2.354 80 E HA 0.237 4.582 4.350 -0.009 0.000 0.283 80 E C -1.650 175.033 176.600 0.138 0.000 0.938 80 E CA -0.778 55.725 56.400 0.172 0.000 0.777 80 E CB 1.441 31.244 29.700 0.171 0.000 1.222 80 E HN 0.359 nan 8.360 nan 0.000 0.423 81 N N 3.500 122.233 118.700 0.054 0.000 2.284 81 N HA 0.545 5.280 4.740 -0.009 0.000 0.300 81 N C -0.748 174.704 175.510 -0.097 0.000 1.047 81 N CA -0.434 52.470 53.050 -0.243 0.000 0.821 81 N CB 1.704 39.417 38.487 -1.290 0.000 1.337 81 N HN 0.530 nan 8.380 nan 0.000 0.482 82 I N -1.679 118.974 120.570 0.138 0.000 2.740 82 I HA 0.767 4.932 4.170 -0.009 0.000 0.303 82 I C -1.266 175.378 176.117 0.880 0.000 1.044 82 I CA -0.937 60.574 61.300 0.351 0.000 1.064 82 I CB 2.407 40.327 38.000 -0.133 0.000 1.249 82 I HN 0.355 nan 8.210 nan 0.000 0.433 83 F N 5.898 126.310 119.950 0.770 0.000 2.641 83 F HA 0.765 5.287 4.527 -0.008 0.000 0.308 83 F C -1.504 174.651 175.800 0.592 0.000 1.105 83 F CA -0.736 57.644 58.000 0.634 0.000 0.964 83 F CB 2.255 41.383 39.000 0.214 0.000 1.294 83 F HN 0.765 nan 8.300 nan 0.000 0.442 84 M N 3.578 122.790 119.600 -0.647 0.000 2.531 84 M HA 0.741 5.216 4.480 -0.009 0.000 0.286 84 M C -1.717 173.996 176.300 -0.978 0.000 1.232 84 M CA -0.738 54.242 55.300 -0.534 0.000 0.877 84 M CB 2.035 34.441 32.600 -0.325 0.000 1.726 84 M HN 0.535 nan 8.290 nan 0.000 0.463 85 S N 0.079 115.519 115.700 -0.433 0.000 2.568 85 S HA 0.541 5.006 4.470 -0.009 0.000 0.293 85 S C 0.550 175.071 174.600 -0.131 0.000 1.089 85 S CA -0.051 57.997 58.200 -0.253 0.000 0.945 85 S CB 1.939 65.132 63.200 -0.011 0.000 1.077 85 S HN 0.976 nan 8.310 nan 0.000 0.485 86 S N 1.645 117.279 115.700 -0.109 0.000 2.561 86 S HA 0.023 4.488 4.470 -0.009 0.000 0.225 86 S C 0.386 174.967 174.600 -0.031 0.000 0.977 86 S CA 0.360 58.517 58.200 -0.072 0.000 0.926 86 S CB -0.324 62.834 63.200 -0.070 0.000 0.769 86 S HN 0.709 nan 8.310 nan 0.000 0.533 87 D N 1.981 122.374 120.400 -0.013 0.000 2.508 87 D HA 0.353 4.987 4.640 -0.009 0.000 0.224 87 D C 0.755 177.068 176.300 0.022 0.000 1.171 87 D CA -0.023 53.981 54.000 0.006 0.000 1.006 87 D CB 0.336 41.144 40.800 0.015 0.000 1.073 87 D HN 0.144 nan 8.370 nan 0.000 0.513 88 S N 1.802 117.514 115.700 0.019 0.000 2.374 88 S HA -0.141 4.323 4.470 -0.009 0.000 0.227 88 S C 1.758 176.382 174.600 0.041 0.000 1.037 88 S CA 1.410 59.631 58.200 0.035 0.000 1.024 88 S CB 0.026 63.242 63.200 0.027 0.000 0.861 88 S HN 0.644 nan 8.310 nan 0.000 0.456 89 G N 0.296 109.113 108.800 0.028 0.000 3.314 89 G HA2 0.275 4.230 3.960 -0.009 0.000 0.238 89 G HA3 0.275 4.230 3.960 -0.009 0.000 0.238 89 G C 0.202 175.113 174.900 0.018 0.000 1.184 89 G CA -0.412 44.702 45.100 0.023 0.000 0.806 89 G HN 0.411 nan 8.290 nan 0.000 0.536 90 M N 1.262 120.876 119.600 0.024 0.000 2.245 90 M HA 0.048 4.523 4.480 -0.009 0.000 0.335 90 M C 0.310 176.612 176.300 0.004 0.000 1.155 90 M CA -0.096 55.214 55.300 0.017 0.000 1.055 90 M CB 0.390 33.011 32.600 0.036 0.000 1.670 90 M HN 0.195 nan 8.290 nan 0.000 0.447 91 D N 3.267 123.659 120.400 -0.014 0.000 2.488 91 D HA -0.012 4.623 4.640 -0.009 0.000 0.238 91 D C 0.559 176.833 176.300 -0.044 0.000 1.138 91 D CA 0.432 54.414 54.000 -0.031 0.000 0.873 91 D CB 0.880 41.655 40.800 -0.041 0.000 1.183 91 D HN 0.605 nan 8.370 nan 0.000 0.458 92 K N 2.812 123.181 120.400 -0.051 0.000 2.147 92 K HA -0.128 4.187 4.320 -0.009 0.000 0.205 92 K C 1.789 178.316 176.600 -0.123 0.000 1.049 92 K CA 1.081 57.329 56.287 -0.064 0.000 0.936 92 K CB -0.046 32.413 32.500 -0.069 0.000 0.722 92 K HN 0.529 nan 8.250 nan 0.000 0.446 93 A N 1.809 124.547 122.820 -0.137 0.000 1.968 93 A HA -0.142 4.172 4.320 -0.009 0.000 0.217 93 A C 2.043 179.494 177.584 -0.221 0.000 1.169 93 A CA 1.194 53.109 52.037 -0.204 0.000 0.638 93 A CB -0.226 18.682 19.000 -0.154 0.000 0.812 93 A HN 0.198 nan 8.150 nan 0.000 0.446 94 K N -0.037 120.272 120.400 -0.152 0.000 2.057 94 K HA -0.057 4.258 4.320 -0.009 0.000 0.206 94 K C 2.083 178.583 176.600 -0.166 0.000 1.050 94 K CA 1.167 57.370 56.287 -0.139 0.000 0.935 94 K CB -0.307 32.143 32.500 -0.083 0.000 0.715 94 K HN 0.336 nan 8.250 nan 0.000 0.439 95 A N 1.048 123.790 122.820 -0.129 0.000 1.933 95 A HA -0.072 4.243 4.320 -0.009 0.000 0.218 95 A C 2.307 179.721 177.584 -0.283 0.000 1.175 95 A CA 1.708 53.690 52.037 -0.092 0.000 0.628 95 A CB -0.721 18.302 19.000 0.039 0.000 0.814 95 A HN 0.481 nan 8.150 nan 0.000 0.444 96 A N -0.288 122.252 122.820 -0.467 0.000 1.902 96 A HA -0.202 4.112 4.320 -0.009 0.000 0.217 96 A C 2.035 179.185 177.584 -0.723 0.000 1.181 96 A CA 1.850 53.245 52.037 -1.070 0.000 0.623 96 A CB -0.525 17.499 19.000 -1.626 0.000 0.818 96 A HN 0.677 nan 8.150 nan 0.000 0.443 97 E N -0.443 119.465 120.200 -0.487 0.000 2.047 97 E HA -0.229 4.115 4.350 -0.009 0.000 0.191 97 E C 2.205 178.575 176.600 -0.383 0.000 0.987 97 E CA 1.276 57.464 56.400 -0.353 0.000 0.799 97 E CB -0.161 29.390 29.700 -0.248 0.000 0.752 97 E HN 0.744 nan 8.360 nan 0.000 0.449 98 Q N -0.211 119.335 119.800 -0.423 0.000 2.079 98 Q HA -0.134 4.201 4.340 -0.009 0.000 0.200 98 Q C 2.203 177.602 176.000 -1.002 0.000 0.974 98 Q CA 1.185 56.680 55.803 -0.513 0.000 0.840 98 Q CB -0.101 28.431 28.738 -0.343 0.000 0.898 98 Q HN 0.316 nan 8.270 nan 0.000 0.430 99 A N 0.661 122.676 122.820 -1.341 0.000 1.898 99 A HA -0.153 4.162 4.320 -0.009 0.000 0.216 99 A C 2.306 179.019 177.584 -1.452 0.000 1.181 99 A CA 1.657 52.550 52.037 -1.908 0.000 0.620 99 A CB -0.430 17.726 19.000 -1.406 0.000 0.819 99 A HN 0.238 nan 8.150 nan 0.000 0.442 100 S N -0.174 115.091 115.700 -0.724 0.000 2.383 100 S HA -0.124 4.341 4.470 -0.009 0.000 0.227 100 S C 1.923 176.440 174.600 -0.138 0.000 1.026 100 S CA 1.544 59.602 58.200 -0.237 0.000 0.981 100 S CB -0.211 62.942 63.200 -0.079 0.000 0.818 100 S HN 0.620 nan 8.310 nan 0.000 0.472 101 K N 1.525 121.790 120.400 -0.225 0.000 2.057 101 K HA 0.011 4.325 4.320 -0.009 0.000 0.207 101 K C 2.401 178.991 176.600 -0.016 0.000 1.049 101 K CA 1.197 57.438 56.287 -0.076 0.000 0.931 101 K CB -0.315 32.117 32.500 -0.114 0.000 0.714 101 K HN 0.328 nan 8.250 nan 0.000 0.440 102 A N 0.911 123.615 122.820 -0.193 0.000 1.898 102 A HA -0.152 4.162 4.320 -0.009 0.000 0.216 102 A C 1.709 179.378 177.584 0.141 0.000 1.181 102 A CA 1.073 53.079 52.037 -0.052 0.000 0.620 102 A CB -0.642 18.303 19.000 -0.092 0.000 0.819 102 A HN 0.349 nan 8.150 nan 0.000 0.442 103 W N -1.254 120.116 121.300 0.117 0.000 2.378 103 W HA -0.059 4.595 4.660 -0.010 0.000 0.313 103 W C 2.109 178.787 176.519 0.266 0.000 1.197 103 W CA 0.583 58.045 57.345 0.195 0.000 1.304 103 W CB -1.625 27.974 29.460 0.232 0.000 1.148 103 W HN 0.432 nan 8.180 nan 0.000 0.494 104 F N 1.303 121.468 119.950 0.358 0.000 2.293 104 F HA 0.002 4.525 4.527 -0.007 0.000 0.300 104 F C 2.300 178.216 175.800 0.193 0.000 1.086 104 F CA 1.869 60.064 58.000 0.326 0.000 1.375 104 F CB -0.624 38.501 39.000 0.207 0.000 1.045 104 F HN -0.154 nan 8.300 nan 0.000 0.516 105 G N -0.386 108.545 108.800 0.218 0.000 2.559 105 G HA2 -0.204 3.751 3.960 -0.009 0.000 0.216 105 G HA3 -0.204 3.751 3.960 -0.009 0.000 0.216 105 G C 1.447 176.327 174.900 -0.033 0.000 1.126 105 G CA 0.602 45.750 45.100 0.080 0.000 0.778 105 G HN 0.440 nan 8.290 nan 0.000 0.543 106 E N -0.448 119.747 120.200 -0.008 0.000 2.118 106 E HA -0.168 4.176 4.350 -0.009 0.000 0.195 106 E C 2.299 178.752 176.600 -0.245 0.000 0.992 106 E CA 0.831 57.203 56.400 -0.046 0.000 0.804 106 E CB -0.124 29.625 29.700 0.081 0.000 0.741 106 E HN 0.428 nan 8.360 nan 0.000 0.458 107 L N 0.834 121.716 121.223 -0.569 0.000 1.994 107 L HA -0.116 4.219 4.340 -0.009 0.000 0.208 107 L C 2.200 178.841 176.870 -0.382 0.000 1.071 107 L CA 2.190 56.571 54.840 -0.764 0.000 0.745 107 L CB -0.618 40.608 42.059 -1.389 0.000 0.892 107 L HN 0.022 nan 8.230 nan 0.000 0.431 108 A N -1.157 121.494 122.820 -0.282 0.000 1.929 108 A HA -0.191 4.124 4.320 -0.009 0.000 0.216 108 A C 2.342 179.874 177.584 -0.086 0.000 1.176 108 A CA 1.586 53.543 52.037 -0.133 0.000 0.628 108 A CB -0.617 18.346 19.000 -0.060 0.000 0.816 108 A HN 0.625 nan 8.150 nan 0.000 0.444 109 E N -0.635 119.519 120.200 -0.076 0.000 2.051 109 E HA -0.134 4.211 4.350 -0.009 0.000 0.189 109 E C 1.512 178.088 176.600 -0.040 0.000 0.979 109 E CA 0.926 57.304 56.400 -0.038 0.000 0.803 109 E CB 0.063 29.758 29.700 -0.010 0.000 0.761 109 E HN 0.291 nan 8.360 nan 0.000 0.451 110 K N -0.371 119.994 120.400 -0.058 0.000 2.276 110 K HA 0.179 4.494 4.320 -0.009 0.000 0.198 110 K C 0.634 177.197 176.600 -0.062 0.000 1.052 110 K CA 0.839 57.097 56.287 -0.048 0.000 0.984 110 K CB 0.604 33.080 32.500 -0.040 0.000 0.836 110 K HN 0.245 nan 8.250 nan 0.000 0.490 111 G N 0.470 109.209 108.800 -0.102 0.000 2.777 111 G HA2 -0.161 3.793 3.960 -0.009 0.000 0.686 111 G HA3 -0.161 3.793 3.960 -0.009 0.000 0.686 111 G C 0.243 175.089 174.900 -0.090 0.000 1.177 111 G CA -0.263 44.779 45.100 -0.097 0.000 0.775 111 G HN -0.069 nan 8.290 nan 0.000 0.613 112 V N 2.257 122.118 119.914 -0.088 0.000 2.948 112 V HA 0.785 4.899 4.120 -0.009 0.000 0.234 112 V C 1.932 178.014 176.094 -0.020 0.000 1.205 112 V CA 2.057 64.334 62.300 -0.039 0.000 1.234 112 V CB -0.088 31.727 31.823 -0.013 0.000 1.020 112 V HN 2.914 nan 8.190 nan 0.000 0.491 113 G N 0.258 109.044 108.800 -0.024 0.000 2.566 113 G HA2 -0.138 3.817 3.960 -0.009 0.000 0.599 113 G HA3 -0.138 3.817 3.960 -0.009 0.000 0.599 113 G C -0.211 174.680 174.900 -0.015 0.000 1.292 113 G CA 0.095 45.185 45.100 -0.016 0.000 0.922 113 G HN 0.066 nan 8.290 nan 0.000 0.514 114 Q N -0.180 119.610 119.800 -0.016 0.000 2.424 114 Q HA 0.056 4.391 4.340 -0.009 0.000 0.204 114 Q C 1.110 177.081 176.000 -0.048 0.000 0.933 114 Q CA 0.417 56.206 55.803 -0.023 0.000 0.929 114 Q CB 0.040 28.771 28.738 -0.012 0.000 1.037 114 Q HN 0.495 nan 8.270 nan 0.000 0.511 115 N N 1.105 119.779 118.700 -0.043 0.000 2.420 115 N HA 0.101 4.836 4.740 -0.009 0.000 0.249 115 N C 0.104 175.570 175.510 -0.073 0.000 1.033 115 N CA 0.028 53.045 53.050 -0.055 0.000 0.944 115 N CB 0.589 39.057 38.487 -0.032 0.000 1.113 115 N HN 0.068 nan 8.380 nan 0.000 0.502 116 L N 2.019 123.164 121.223 -0.131 0.000 2.611 116 L HA 0.202 4.537 4.340 -0.009 0.000 0.229 116 L C 1.059 177.856 176.870 -0.122 0.000 1.137 116 L CA -0.101 54.631 54.840 -0.180 0.000 0.901 116 L CB -0.190 41.626 42.059 -0.405 0.000 1.098 116 L HN 0.389 nan 8.230 nan 0.000 0.456 117 K N 1.863 122.222 120.400 -0.068 0.000 2.436 117 K HA 0.005 4.320 4.320 -0.009 0.000 0.282 117 K C -0.084 176.539 176.600 0.038 0.000 1.044 117 K CA -0.374 55.901 56.287 -0.020 0.000 1.028 117 K CB 0.656 33.148 32.500 -0.014 0.000 0.919 117 K HN -0.053 nan 8.250 nan 0.000 0.474 118 L N 6.437 127.717 121.223 0.095 0.000 2.415 118 L HA 0.063 4.398 4.340 -0.009 0.000 0.269 118 L C -0.078 176.855 176.870 0.104 0.000 1.244 118 L CA 0.394 55.326 54.840 0.153 0.000 1.113 118 L CB -0.421 41.796 42.059 0.264 0.000 1.352 118 L HN 0.684 nan 8.230 nan 0.000 0.433 119 T N -0.212 114.392 114.554 0.083 0.000 2.874 119 T HA 0.423 4.768 4.350 -0.009 0.000 0.281 119 T C 1.450 176.197 174.700 0.078 0.000 0.994 119 T CA -0.274 61.861 62.100 0.058 0.000 1.015 119 T CB 1.338 70.232 68.868 0.044 0.000 1.028 119 T HN 0.463 nan 8.240 nan 0.000 0.523 120 G N 0.394 109.221 108.800 0.045 0.000 2.440 120 G HA2 -0.043 3.911 3.960 -0.009 0.000 0.218 120 G HA3 -0.043 3.911 3.960 -0.009 0.000 0.218 120 G C 1.556 176.511 174.900 0.093 0.000 1.154 120 G CA 0.624 45.755 45.100 0.053 0.000 0.767 120 G HN 1.023 nan 8.290 nan 0.000 0.552 121 G N 0.601 109.441 108.800 0.066 0.000 2.422 121 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.218 121 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.218 121 G C 1.721 176.665 174.900 0.074 0.000 1.146 121 G CA 1.053 46.188 45.100 0.060 0.000 0.769 121 G HN 0.411 nan 8.290 nan 0.000 0.547 122 L N -0.511 120.765 121.223 0.088 0.000 2.027 122 L HA 0.211 4.546 4.340 -0.009 0.000 0.206 122 L C 2.446 179.380 176.870 0.105 0.000 1.074 122 L CA 1.511 56.402 54.840 0.084 0.000 0.745 122 L CB -0.761 41.351 42.059 0.089 0.000 0.898 122 L HN 0.197 nan 8.230 nan 0.000 0.433 123 F N 0.383 120.339 119.950 0.009 0.000 2.126 123 F HA -0.256 4.265 4.527 -0.009 0.000 0.299 123 F C 2.757 178.557 175.800 -0.000 0.000 1.096 123 F CA 1.767 59.765 58.000 -0.004 0.000 1.255 123 F CB -0.416 38.568 39.000 -0.027 0.000 0.997 123 F HN 0.346 nan 8.300 nan 0.000 0.479 124 S N -0.090 115.725 115.700 0.193 0.000 2.500 124 S HA -0.167 4.298 4.470 -0.009 0.000 0.239 124 S C 1.879 176.497 174.600 0.029 0.000 0.989 124 S CA 0.623 58.891 58.200 0.113 0.000 0.951 124 S CB -0.739 62.522 63.200 0.101 0.000 0.759 124 S HN 0.475 nan 8.310 nan 0.000 0.523 125 R N 0.895 121.393 120.500 -0.004 0.000 2.280 125 R HA 0.135 4.470 4.340 -0.009 0.000 0.207 125 R C 1.304 177.573 176.300 -0.052 0.000 1.043 125 R CA 0.459 56.547 56.100 -0.021 0.000 1.006 125 R CB -0.571 29.717 30.300 -0.021 0.000 0.885 125 R HN 0.625 nan 8.270 nan 0.000 0.467 126 G N 1.052 109.778 108.800 -0.123 0.000 2.291 126 G HA2 -0.214 3.740 3.960 -0.009 0.000 0.271 126 G HA3 -0.214 3.740 3.960 -0.009 0.000 0.271 126 G C 0.351 175.163 174.900 -0.146 0.000 1.099 126 G CA 0.245 45.258 45.100 -0.145 0.000 0.919 126 G HN 0.299 nan 8.290 nan 0.000 0.496 127 V N -2.689 117.070 119.914 -0.258 0.000 3.319 127 V HA 0.629 4.744 4.120 -0.009 0.000 0.317 127 V C 1.950 177.943 176.094 -0.168 0.000 1.411 127 V CA 1.361 63.592 62.300 -0.115 0.000 1.112 127 V CB 0.337 32.146 31.823 -0.023 0.000 1.031 127 V HN 0.873 nan 8.190 nan 0.000 0.448 128 G N 0.183 108.646 108.800 -0.561 0.000 2.534 128 G HA2 -0.101 3.853 3.960 -0.009 0.000 0.217 128 G HA3 -0.101 3.853 3.960 -0.009 0.000 0.217 128 G C 1.060 175.754 174.900 -0.343 0.000 1.128 128 G CA 1.070 45.828 45.100 -0.570 0.000 0.784 128 G HN 0.692 nan 8.290 nan 0.000 0.542 129 H N -1.802 117.215 119.070 -0.087 0.000 2.343 129 H HA 0.008 4.559 4.556 -0.009 0.000 0.303 129 H C 2.089 177.420 175.328 0.006 0.000 1.068 129 H CA 1.227 57.214 56.048 -0.101 0.000 1.359 129 H CB -0.263 29.498 29.762 -0.002 0.000 1.402 129 H HN 0.343 nan 8.280 nan 0.000 0.515 130 Y N 2.192 122.571 120.300 0.133 0.000 2.114 130 Y HA -0.307 4.237 4.550 -0.009 0.000 0.282 130 Y C 2.637 178.587 175.900 0.083 0.000 1.165 130 Y CA 2.049 60.201 58.100 0.086 0.000 1.148 130 Y CB -0.772 37.659 38.460 -0.049 0.000 0.972 130 Y HN 0.298 nan 8.280 nan 0.000 0.504 131 T N -1.924 112.568 114.554 -0.104 0.000 2.833 131 T HA -0.233 4.112 4.350 -0.009 0.000 0.269 131 T C 1.727 176.429 174.700 0.003 0.000 1.054 131 T CA 1.452 63.500 62.100 -0.085 0.000 1.135 131 T CB -0.508 68.466 68.868 0.177 0.000 0.869 131 T HN 0.423 nan 8.240 nan 0.000 0.466 132 Q N 0.974 120.684 119.800 -0.151 0.000 2.119 132 Q HA 0.137 4.472 4.340 -0.009 0.000 0.201 132 Q C 2.254 178.074 176.000 -0.301 0.000 0.972 132 Q CA 1.415 57.019 55.803 -0.332 0.000 0.847 132 Q CB -0.589 27.767 28.738 -0.637 0.000 0.903 132 Q HN 0.620 nan 8.270 nan 0.000 0.433 133 M N -0.549 118.951 119.600 -0.167 0.000 2.159 133 M HA -0.100 4.375 4.480 -0.009 0.000 0.263 133 M C 1.417 177.805 176.300 0.146 0.000 1.063 133 M CA 1.490 56.862 55.300 0.119 0.000 1.110 133 M CB 0.060 32.793 32.600 0.221 0.000 1.374 133 M HN 0.249 nan 8.290 nan 0.000 0.411 134 V N -3.796 116.108 119.914 -0.018 0.000 3.177 134 V HA 0.141 4.255 4.120 -0.009 0.000 0.342 134 V C 0.030 176.192 176.094 0.113 0.000 1.379 134 V CA -0.793 61.515 62.300 0.013 0.000 1.191 134 V CB -0.901 30.855 31.823 -0.113 0.000 1.167 134 V HN 0.400 nan 8.190 nan 0.000 0.471 135 W N 2.303 123.581 121.300 -0.036 0.000 2.381 135 W HA 0.150 4.805 4.660 -0.010 0.000 0.321 135 W C 1.371 177.919 176.519 0.049 0.000 1.407 135 W CA 0.572 57.923 57.345 0.010 0.000 1.274 135 W CB 1.060 30.496 29.460 -0.041 0.000 1.310 135 W HN 0.542 nan 8.180 nan 0.000 0.551 136 Q N 2.878 122.570 119.800 -0.179 0.000 2.077 136 Q HA -0.239 4.096 4.340 -0.009 0.000 0.206 136 Q C 1.199 177.214 176.000 0.025 0.000 0.989 136 Q CA 1.700 57.460 55.803 -0.071 0.000 0.853 136 Q CB 0.113 28.782 28.738 -0.116 0.000 0.907 136 Q HN 0.485 nan 8.270 nan 0.000 0.418 137 E N 0.281 120.516 120.200 0.060 0.000 2.502 137 E HA 0.033 4.378 4.350 -0.009 0.000 0.194 137 E C -0.083 176.657 176.600 0.233 0.000 1.062 137 E CA 0.261 56.755 56.400 0.157 0.000 0.867 137 E CB 0.363 30.162 29.700 0.165 0.000 0.888 137 E HN 0.205 nan 8.360 nan 0.000 0.510 138 T N 1.241 115.989 114.554 0.323 0.000 2.761 138 T HA 0.193 4.537 4.350 -0.009 0.000 0.296 138 T C 1.099 175.902 174.700 0.173 0.000 0.934 138 T CA -0.131 62.118 62.100 0.249 0.000 1.091 138 T CB 1.147 70.191 68.868 0.292 0.000 0.896 138 T HN -0.002 nan 8.240 nan 0.000 0.515 139 V N 0.857 120.838 119.914 0.111 0.000 3.398 139 V HA 0.492 4.606 4.120 -0.009 0.000 0.298 139 V C 0.151 176.264 176.094 0.031 0.000 1.496 139 V CA -0.225 62.120 62.300 0.074 0.000 1.044 139 V CB -0.288 31.569 31.823 0.057 0.000 0.880 139 V HN 0.545 nan 8.190 nan 0.000 0.443 140 K N 1.362 121.763 120.400 0.001 0.000 2.324 140 K HA 0.778 5.093 4.320 -0.009 0.000 0.253 140 K C -1.656 174.835 176.600 -0.181 0.000 0.932 140 K CA -0.738 55.499 56.287 -0.084 0.000 0.799 140 K CB 2.956 35.400 32.500 -0.093 0.000 1.154 140 K HN 0.205 nan 8.250 nan 0.000 0.425 141 L N 0.742 121.775 121.223 -0.317 0.000 2.386 141 L HA 0.754 5.089 4.340 -0.009 0.000 0.271 141 L C -0.965 175.429 176.870 -0.794 0.000 0.993 141 L CA 0.039 54.553 54.840 -0.543 0.000 0.819 141 L CB 2.240 44.027 42.059 -0.452 0.000 1.294 141 L HN 0.725 nan 8.230 nan 0.000 0.414 142 G N 3.053 111.381 108.800 -0.786 0.000 2.753 142 G HA2 0.633 4.588 3.960 -0.009 0.000 0.295 142 G HA3 0.633 4.588 3.960 -0.009 0.000 0.295 142 G C -1.657 172.943 174.900 -0.500 0.000 1.437 142 G CA -0.400 44.191 45.100 -0.848 0.000 1.094 142 G HN 0.819 nan 8.290 nan 0.000 0.540 143 c N 0.395 118.837 118.600 -0.264 0.000 3.154 143 c HA 0.886 5.451 4.570 -0.009 0.000 0.312 143 c C -1.213 172.894 174.090 0.030 0.000 1.349 143 c CA -0.947 55.203 56.329 -0.298 0.000 1.518 143 c CB 1.548 43.461 42.510 -0.996 0.000 1.934 143 c HN 0.798 nan 8.230 nan 0.000 0.462 144 Y N -0.326 119.916 120.300 -0.097 0.000 2.513 144 Y HA 0.670 5.215 4.550 -0.009 0.000 0.340 144 Y C -1.099 174.845 175.900 0.073 0.000 1.055 144 Y CA -0.619 57.498 58.100 0.027 0.000 1.020 144 Y CB 1.522 39.981 38.460 -0.003 0.000 1.301 144 Y HN 0.485 nan 8.280 nan 0.000 0.453 145 V N 4.640 124.410 119.914 -0.239 0.000 2.409 145 V HA 0.439 4.553 4.120 -0.009 0.000 0.291 145 V C -0.930 175.114 176.094 -0.083 0.000 1.020 145 V CA -0.719 61.564 62.300 -0.028 0.000 0.848 145 V CB 1.485 33.325 31.823 0.027 0.000 0.990 145 V HN 0.684 nan 8.190 nan 0.000 0.430 146 E N 3.617 123.922 120.200 0.176 0.000 2.187 146 E HA 0.707 5.052 4.350 -0.009 0.000 0.268 146 E C -0.296 176.426 176.600 0.203 0.000 0.896 146 E CA -0.524 56.032 56.400 0.259 0.000 0.766 146 E CB 1.890 31.819 29.700 0.381 0.000 1.142 146 E HN 0.838 nan 8.360 nan 0.000 0.408 147 A N 4.293 127.202 122.820 0.150 0.000 2.527 147 A HA 0.353 4.668 4.320 -0.009 0.000 0.313 147 A C -0.111 177.545 177.584 0.120 0.000 1.410 147 A CA -0.619 51.489 52.037 0.117 0.000 1.060 147 A CB -0.686 18.361 19.000 0.078 0.000 1.137 147 A HN 0.752 nan 8.150 nan 0.000 0.542 148 c N 0.592 119.271 118.600 0.131 0.000 2.411 148 c HA 0.317 4.882 4.570 -0.009 0.000 0.358 148 c C 2.312 176.440 174.090 0.064 0.000 1.349 148 c CA -0.099 56.293 56.329 0.106 0.000 2.326 148 c CB 1.062 43.639 42.510 0.112 0.000 2.166 148 c HN 0.909 nan 8.230 nan 0.000 0.609 149 S N 1.207 116.934 115.700 0.046 0.000 2.368 149 S HA -0.123 4.341 4.470 -0.009 0.000 0.225 149 S C 1.070 175.680 174.600 0.017 0.000 1.030 149 S CA 1.723 59.940 58.200 0.028 0.000 0.999 149 S CB -0.262 62.950 63.200 0.020 0.000 0.844 149 S HN 0.741 nan 8.310 nan 0.000 0.459 150 N N 0.314 119.019 118.700 0.008 0.000 2.197 150 N HA 0.344 5.079 4.740 -0.009 0.000 0.228 150 N C -0.264 175.233 175.510 -0.020 0.000 1.212 150 N CA 0.018 53.063 53.050 -0.009 0.000 0.883 150 N CB 0.642 39.116 38.487 -0.021 0.000 1.107 150 N HN 0.556 nan 8.380 nan 0.000 0.519 151 M N -2.492 117.109 119.600 0.002 0.000 2.603 151 M HA 0.430 4.905 4.480 -0.009 0.000 0.275 151 M C -1.543 174.799 176.300 0.070 0.000 1.226 151 M CA -0.928 54.372 55.300 -0.000 0.000 0.870 151 M CB 2.047 34.621 32.600 -0.044 0.000 1.716 151 M HN -0.152 nan 8.290 nan 0.000 0.482 152 C N 2.757 122.106 119.300 0.082 0.000 2.265 152 C HA 0.681 5.136 4.460 -0.009 0.000 0.332 152 C C -1.116 174.029 174.990 0.259 0.000 1.248 152 C CA -0.133 58.977 59.018 0.153 0.000 1.727 152 C CB -0.268 27.550 27.740 0.130 0.000 2.348 152 C HN 0.769 nan 8.230 nan 0.000 0.519 153 Y N 5.681 126.076 120.300 0.159 0.000 2.328 153 Y HA 0.681 5.226 4.550 -0.008 0.000 0.337 153 Y C -0.764 175.315 175.900 0.298 0.000 0.966 153 Y CA -0.910 57.324 58.100 0.224 0.000 1.136 153 Y CB 1.421 40.006 38.460 0.207 0.000 1.170 153 Y HN 0.534 nan 8.280 nan 0.000 0.470 154 V N 6.931 126.980 119.914 0.225 0.000 2.495 154 V HA 0.616 4.730 4.120 -0.009 0.000 0.298 154 V C -0.911 175.236 176.094 0.089 0.000 1.031 154 V CA -0.899 61.537 62.300 0.227 0.000 0.871 154 V CB 1.667 33.792 31.823 0.503 0.000 0.988 154 V HN 0.561 nan 8.190 nan 0.000 0.432 155 V N 3.534 123.442 119.914 -0.009 0.000 2.577 155 V HA 0.453 4.567 4.120 -0.009 0.000 0.303 155 V C -0.430 175.643 176.094 -0.036 0.000 1.042 155 V CA -0.437 61.844 62.300 -0.031 0.000 0.872 155 V CB 1.923 33.627 31.823 -0.198 0.000 0.998 155 V HN 0.976 nan 8.190 nan 0.000 0.423 156 c N 4.280 122.864 118.600 -0.028 0.000 2.411 156 c HA 0.701 5.266 4.570 -0.009 0.000 0.330 156 c C 0.134 174.023 174.090 -0.335 0.000 1.224 156 c CA -0.591 55.554 56.329 -0.307 0.000 1.770 156 c CB 1.346 43.644 42.510 -0.353 0.000 2.297 156 c HN 0.919 nan 8.230 nan 0.000 0.507 157 Q N 0.488 120.000 119.800 -0.480 0.000 2.359 157 Q HA 0.630 4.965 4.340 -0.009 0.000 0.275 157 Q C -1.860 173.783 176.000 -0.596 0.000 1.082 157 Q CA -0.549 55.060 55.803 -0.323 0.000 0.849 157 Q CB 2.372 31.011 28.738 -0.165 0.000 1.377 157 Q HN 0.716 nan 8.270 nan 0.000 0.452 158 Y N -0.840 119.368 120.300 -0.153 0.000 2.361 158 Y HA 0.565 5.111 4.550 -0.007 0.000 0.328 158 Y C 0.093 175.925 175.900 -0.112 0.000 1.044 158 Y CA -0.803 57.216 58.100 -0.135 0.000 1.085 158 Y CB 2.286 40.672 38.460 -0.123 0.000 1.194 158 Y HN 0.697 nan 8.280 nan 0.000 0.438 159 G N 3.363 112.177 108.800 0.023 0.000 2.448 159 G HA2 0.645 4.600 3.960 -0.009 0.000 0.324 159 G HA3 0.645 4.600 3.960 -0.009 0.000 0.324 159 G C -3.013 171.912 174.900 0.042 0.000 1.203 159 G CA -2.323 42.779 45.100 0.004 0.000 0.954 159 G HN 0.220 nan 8.290 nan 0.000 0.480 160 P HA 0.110 nan 4.420 nan 0.000 0.269 160 P C 0.417 177.716 177.300 -0.001 0.000 1.200 160 P CA 0.033 63.147 63.100 0.025 0.000 0.779 160 P CB 0.394 32.122 31.700 0.046 0.000 0.841 161 A N 2.194 124.976 122.820 -0.064 0.000 2.531 161 A HA 0.453 4.768 4.320 -0.009 0.000 0.236 161 A C 1.107 178.457 177.584 -0.390 0.000 1.062 161 A CA 0.710 52.644 52.037 -0.172 0.000 0.760 161 A CB -0.630 18.264 19.000 -0.176 0.000 0.995 161 A HN 0.643 nan 8.150 nan 0.000 0.501 162 G N 0.110 108.493 108.800 -0.695 0.000 2.606 162 G HA2 0.432 4.387 3.960 -0.009 0.000 0.262 162 G HA3 0.432 4.387 3.960 -0.009 0.000 0.262 162 G C 0.041 174.045 174.900 -1.494 0.000 1.394 162 G CA -0.211 43.828 45.100 -1.769 0.000 1.044 162 G HN 0.962 nan 8.290 nan 0.000 0.553 163 N N -1.010 116.435 118.700 -2.092 0.000 2.740 163 N HA -0.136 4.598 4.740 -0.009 0.000 0.248 163 N C 0.034 175.207 175.510 -0.562 0.000 1.062 163 N CA 0.708 53.211 53.050 -0.912 0.000 0.704 163 N CB -1.139 37.086 38.487 -0.436 0.000 0.968 163 N HN 0.489 nan 8.380 nan 0.000 0.547 164 M N 0.230 119.523 119.600 -0.512 0.000 2.184 164 M HA 0.135 4.610 4.480 -0.009 0.000 0.351 164 M C 1.140 177.451 176.300 0.019 0.000 1.395 164 M CA 0.060 55.286 55.300 -0.124 0.000 1.117 164 M CB 0.708 33.335 32.600 0.044 0.000 1.708 164 M HN 0.218 nan 8.290 nan 0.000 0.468 165 M N 3.098 122.664 119.600 -0.058 0.000 2.290 165 M HA 0.054 4.529 4.480 -0.009 0.000 0.356 165 M C 1.070 177.383 176.300 0.022 0.000 1.448 165 M CA 1.915 57.192 55.300 -0.038 0.000 0.993 165 M CB 0.161 32.706 32.600 -0.091 0.000 1.934 165 M HN 1.022 nan 8.290 nan 0.000 0.461 166 G N 3.239 112.065 108.800 0.044 0.000 2.205 166 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.261 166 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.261 166 G C -0.098 174.837 174.900 0.059 0.000 0.980 166 G CA 0.147 45.272 45.100 0.041 0.000 0.632 166 G HN 0.599 nan 8.290 nan 0.000 0.533 167 K N 0.861 121.334 120.400 0.121 0.000 2.139 167 K HA 0.529 4.844 4.320 -0.009 0.000 0.243 167 K C -0.510 176.120 176.600 0.049 0.000 0.983 167 K CA -0.838 55.514 56.287 0.109 0.000 0.890 167 K CB 0.811 33.439 32.500 0.215 0.000 1.090 167 K HN 0.089 nan 8.250 nan 0.000 0.445 168 D N 1.014 121.348 120.400 -0.109 0.000 2.302 168 D HA 0.145 4.779 4.640 -0.009 0.000 0.248 168 D C 1.528 177.465 176.300 -0.605 0.000 1.094 168 D CA -0.172 53.675 54.000 -0.256 0.000 0.897 168 D CB 0.838 41.493 40.800 -0.242 0.000 1.200 168 D HN 0.330 nan 8.370 nan 0.000 0.429 169 I N 1.409 121.621 120.570 -0.596 0.000 2.179 169 I HA -0.193 3.972 4.170 -0.009 0.000 0.242 169 I C 0.463 176.159 176.117 -0.702 0.000 1.088 169 I CA 1.330 62.124 61.300 -0.843 0.000 1.357 169 I CB -0.206 37.639 38.000 -0.259 0.000 1.051 169 I HN 0.465 nan 8.210 nan 0.000 0.409 170 Y N -1.647 118.402 120.300 -0.419 0.000 2.638 170 Y HA 0.527 5.073 4.550 -0.008 0.000 0.335 170 Y C -0.447 175.337 175.900 -0.193 0.000 1.155 170 Y CA -1.889 56.025 58.100 -0.311 0.000 1.046 170 Y CB 0.408 38.750 38.460 -0.197 0.000 1.303 170 Y HN -0.123 nan 8.280 nan 0.000 0.460 171 E N 2.478 122.707 120.200 0.049 0.000 2.290 171 E HA 0.211 4.555 4.350 -0.009 0.000 0.277 171 E C -1.034 175.646 176.600 0.134 0.000 1.035 171 E CA -0.540 55.875 56.400 0.024 0.000 0.873 171 E CB 0.679 30.387 29.700 0.013 0.000 1.029 171 E HN 0.607 nan 8.360 nan 0.000 0.419 172 K N 2.562 122.993 120.400 0.053 0.000 2.218 172 K HA 0.564 4.879 4.320 -0.009 0.000 0.276 172 K C -0.014 176.629 176.600 0.072 0.000 1.022 172 K CA -0.048 56.298 56.287 0.099 0.000 0.946 172 K CB 1.576 34.093 32.500 0.029 0.000 1.000 172 K HN 0.734 nan 8.250 nan 0.000 0.468 173 G N 1.043 109.892 108.800 0.082 0.000 2.337 173 G HA2 -0.027 3.928 3.960 -0.009 0.000 0.298 173 G HA3 -0.027 3.928 3.960 -0.009 0.000 0.298 173 G C -1.518 173.409 174.900 0.045 0.000 1.335 173 G CA -0.918 44.211 45.100 0.049 0.000 0.875 173 G HN 0.368 nan 8.290 nan 0.000 0.579 174 E N 1.038 121.256 120.200 0.030 0.000 2.414 174 E HA 0.236 4.581 4.350 -0.009 0.000 0.263 174 E C -2.053 174.558 176.600 0.018 0.000 1.000 174 E CA -1.059 55.355 56.400 0.023 0.000 0.914 174 E CB 0.640 30.351 29.700 0.017 0.000 0.948 174 E HN 0.128 nan 8.360 nan 0.000 0.444 175 P HA -0.096 nan 4.420 nan 0.000 0.262 175 P C 0.143 177.445 177.300 0.003 0.000 1.182 175 P CA 0.159 63.260 63.100 0.002 0.000 0.761 175 P CB 0.302 32.001 31.700 -0.001 0.000 0.795 176 c N 1.764 120.364 118.600 -0.000 0.000 4.378 176 c HA -0.183 4.381 4.570 -0.009 0.000 0.279 176 c C 2.361 176.454 174.090 0.005 0.000 1.481 176 c CA 1.492 57.822 56.329 0.002 0.000 1.849 176 c CB -3.102 39.409 42.510 0.002 0.000 1.542 176 c HN 0.759 nan 8.230 nan 0.000 0.743 177 S N -0.812 114.892 115.700 0.008 0.000 2.474 177 S HA -0.039 4.426 4.470 -0.009 0.000 0.235 177 S C 1.056 175.661 174.600 0.008 0.000 0.997 177 S CA 1.107 59.312 58.200 0.009 0.000 0.949 177 S CB -0.042 63.165 63.200 0.011 0.000 0.766 177 S HN 0.699 nan 8.310 nan 0.000 0.517 178 K N 0.521 120.926 120.400 0.008 0.000 2.618 178 K HA 0.339 4.653 4.320 -0.009 0.000 0.207 178 K C -0.738 175.865 176.600 0.005 0.000 1.058 178 K CA -0.165 56.126 56.287 0.006 0.000 1.086 178 K CB 0.230 32.734 32.500 0.007 0.000 0.827 178 K HN 0.407 nan 8.250 nan 0.000 0.481 179 c N 1.796 120.399 118.600 0.005 0.000 2.369 179 c HA 0.286 4.850 4.570 -0.009 0.000 0.322 179 c C 1.518 175.611 174.090 0.005 0.000 1.258 179 c CA -0.495 55.837 56.329 0.005 0.000 1.487 179 c CB 0.794 43.306 42.510 0.004 0.000 2.165 179 c HN 0.722 nan 8.230 nan 0.000 0.483 180 E N 2.788 122.991 120.200 0.005 0.000 2.400 180 E HA 0.075 4.419 4.350 -0.009 0.000 0.195 180 E C -0.173 176.430 176.600 0.006 0.000 1.012 180 E CA 0.387 56.790 56.400 0.005 0.000 0.875 180 E CB 0.109 29.812 29.700 0.005 0.000 0.859 180 E HN 0.662 nan 8.360 nan 0.000 0.498 181 N N 1.427 120.131 118.700 0.007 0.000 2.904 181 N HA 0.151 4.886 4.740 -0.009 0.000 0.257 181 N C -1.562 173.952 175.510 0.008 0.000 1.363 181 N CA -0.342 52.713 53.050 0.007 0.000 0.856 181 N CB 0.987 39.479 38.487 0.009 0.000 1.166 181 N HN 0.137 nan 8.380 nan 0.000 0.499 182 c N 1.146 119.750 118.600 0.007 0.000 2.330 182 c HA 0.320 4.885 4.570 -0.009 0.000 0.344 182 c C 0.259 174.353 174.090 0.006 0.000 1.273 182 c CA -0.628 55.705 56.329 0.006 0.000 1.879 182 c CB 0.264 42.777 42.510 0.005 0.000 2.376 182 c HN 0.502 nan 8.230 nan 0.000 0.534 183 D N 4.419 124.823 120.400 0.006 0.000 2.441 183 D HA 0.176 4.810 4.640 -0.009 0.000 0.221 183 D C 0.929 177.232 176.300 0.005 0.000 1.156 183 D CA -0.020 53.984 54.000 0.007 0.000 0.896 183 D CB 0.752 41.557 40.800 0.009 0.000 1.028 183 D HN 0.542 nan 8.370 nan 0.000 0.509 184 K N 2.510 122.913 120.400 0.004 0.000 2.097 184 K HA -0.078 4.237 4.320 -0.009 0.000 0.205 184 K C 1.505 178.107 176.600 0.003 0.000 1.050 184 K CA 0.678 56.967 56.287 0.004 0.000 0.938 184 K CB 0.228 32.731 32.500 0.004 0.000 0.718 184 K HN 0.500 nan 8.250 nan 0.000 0.442 185 E N 0.967 121.169 120.200 0.003 0.000 2.085 185 E HA -0.179 4.165 4.350 -0.009 0.000 0.194 185 E C 1.481 178.082 176.600 0.002 0.000 0.994 185 E CA 1.412 57.814 56.400 0.002 0.000 0.801 185 E CB 0.002 29.704 29.700 0.003 0.000 0.743 185 E HN 0.347 nan 8.360 nan 0.000 0.453 186 K N -1.208 119.193 120.400 0.002 0.000 2.353 186 K HA 0.205 4.519 4.320 -0.009 0.000 0.195 186 K C 0.929 177.527 176.600 -0.004 0.000 1.031 186 K CA 0.488 56.775 56.287 -0.000 0.000 1.079 186 K CB 0.964 33.466 32.500 0.003 0.000 0.857 186 K HN 0.167 nan 8.250 nan 0.000 0.535 187 G N 2.007 110.805 108.800 -0.004 0.000 2.198 187 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.260 187 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.260 187 G C -0.234 174.658 174.900 -0.015 0.000 1.025 187 G CA 0.090 45.185 45.100 -0.009 0.000 0.769 187 G HN 0.150 nan 8.290 nan 0.000 0.507 188 L N -0.787 120.432 121.223 -0.006 0.000 2.346 188 L HA 0.588 4.923 4.340 -0.009 0.000 0.274 188 L C 0.560 177.431 176.870 0.002 0.000 1.007 188 L CA -1.139 53.699 54.840 -0.004 0.000 0.818 188 L CB 2.078 44.141 42.059 0.007 0.000 1.284 188 L HN 0.221 nan 8.230 nan 0.000 0.424 189 c N 0.929 119.531 118.600 0.003 0.000 2.330 189 c HA 0.295 4.860 4.570 -0.009 0.000 0.344 189 c C 1.731 175.829 174.090 0.014 0.000 1.273 189 c CA -0.374 55.960 56.329 0.008 0.000 1.879 189 c CB 0.863 43.376 42.510 0.005 0.000 2.376 189 c HN 1.001 nan 8.230 nan 0.000 0.534 190 S N 3.209 118.918 115.700 0.015 0.000 2.377 190 S HA 0.257 4.721 4.470 -0.009 0.000 0.223 190 S C 0.588 175.199 174.600 0.018 0.000 1.030 190 S CA 0.800 59.011 58.200 0.019 0.000 0.970 190 S CB -0.071 63.139 63.200 0.017 0.000 0.830 190 S HN 1.127 nan 8.310 nan 0.000 0.473 191 A N 0.000 122.828 122.820 0.014 0.000 2.254 191 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 191 A CA 0.000 52.044 52.037 0.012 0.000 0.836 191 A CB 0.000 19.007 19.000 0.011 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486