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 3jtl_1_O DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR THLDVLYR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.006 0.000 0.988 4 K CA 0.000 56.290 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.568 122.071 120.500 0.005 0.000 2.062 5 R HA 0.105 4.443 4.340 -0.003 0.000 0.226 5 R C 1.665 177.969 176.300 0.007 0.000 1.125 5 R CA 1.494 57.598 56.100 0.006 0.000 0.966 5 R CB -0.221 30.082 30.300 0.005 0.000 0.861 5 R HN 0.675 nan 8.270 nan 0.000 0.433 6 A N 1.248 124.071 122.820 0.004 0.000 1.972 6 A HA -0.107 4.212 4.320 -0.003 0.000 0.219 6 A C 2.300 179.889 177.584 0.009 0.000 1.169 6 A CA 1.694 53.734 52.037 0.005 0.000 0.635 6 A CB -0.573 18.426 19.000 -0.001 0.000 0.810 6 A HN 0.396 nan 8.150 nan 0.000 0.446 7 A N -0.504 122.321 122.820 0.009 0.000 1.969 7 A HA 0.061 4.379 4.320 -0.003 0.000 0.218 7 A C 2.136 179.730 177.584 0.016 0.000 1.169 7 A CA 1.275 53.319 52.037 0.011 0.000 0.635 7 A CB -0.460 18.545 19.000 0.009 0.000 0.810 7 A HN 0.464 nan 8.150 nan 0.000 0.445 8 L N -0.489 120.744 121.223 0.016 0.000 2.005 8 L HA -0.163 4.176 4.340 -0.003 0.000 0.207 8 L C 2.490 179.376 176.870 0.025 0.000 1.072 8 L CA 1.332 56.185 54.840 0.020 0.000 0.744 8 L CB -0.447 41.623 42.059 0.018 0.000 0.895 8 L HN 0.374 nan 8.230 nan 0.000 0.433 9 I N -0.621 119.962 120.570 0.023 0.000 2.163 9 I HA -0.345 3.823 4.170 -0.003 0.000 0.243 9 I C 2.663 178.799 176.117 0.033 0.000 1.085 9 I CA 1.264 62.580 61.300 0.027 0.000 1.347 9 I CB -0.269 37.745 38.000 0.023 0.000 1.044 9 I HN 0.347 nan 8.210 nan 0.000 0.408 10 Q N 1.326 121.143 119.800 0.028 0.000 2.084 10 Q HA -0.198 4.141 4.340 -0.003 0.000 0.202 10 Q C 1.876 177.898 176.000 0.036 0.000 0.978 10 Q CA 1.797 57.617 55.803 0.030 0.000 0.844 10 Q CB -0.207 28.544 28.738 0.021 0.000 0.898 10 Q HN 0.405 nan 8.270 nan 0.000 0.426 11 N N -0.199 118.521 118.700 0.034 0.000 2.120 11 N HA -0.136 4.602 4.740 -0.003 0.000 0.188 11 N C 1.649 177.196 175.510 0.062 0.000 1.024 11 N CA 1.007 54.081 53.050 0.039 0.000 0.852 11 N CB -0.369 38.139 38.487 0.034 0.000 1.003 11 N HN 0.276 nan 8.380 nan 0.000 0.424 12 L N 0.893 122.157 121.223 0.068 0.000 2.012 12 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 12 L C 2.299 179.245 176.870 0.125 0.000 1.073 12 L CA 1.360 56.257 54.840 0.096 0.000 0.748 12 L CB -0.098 41.999 42.059 0.063 0.000 0.891 12 L HN 0.213 nan 8.230 nan 0.000 0.431 13 R N -0.782 119.772 120.500 0.089 0.000 2.161 13 R HA -0.074 4.264 4.340 -0.003 0.000 0.213 13 R C 1.656 178.009 176.300 0.088 0.000 1.055 13 R CA 0.845 57.002 56.100 0.094 0.000 0.996 13 R CB -0.271 30.069 30.300 0.067 0.000 0.901 13 R HN 0.376 nan 8.270 nan 0.000 0.456 14 D N 0.771 121.209 120.400 0.063 0.000 2.144 14 D HA -0.104 4.534 4.640 -0.003 0.000 0.200 14 D C 1.865 178.176 176.300 0.019 0.000 0.978 14 D CA 1.700 55.722 54.000 0.037 0.000 0.833 14 D CB -0.057 40.757 40.800 0.023 0.000 0.961 14 D HN 0.194 nan 8.370 nan 0.000 0.470 15 S N -1.314 114.407 115.700 0.036 0.000 2.527 15 S HA -0.059 4.409 4.470 -0.003 0.000 0.222 15 S C 0.375 174.856 174.600 -0.197 0.000 0.985 15 S CA 0.034 58.200 58.200 -0.055 0.000 0.921 15 S CB -0.156 63.045 63.200 0.002 0.000 0.772 15 S HN 0.181 nan 8.310 nan 0.000 0.529 16 Y N 2.584 122.890 120.300 0.009 0.000 2.628 16 Y HA 0.378 4.927 4.550 -0.003 0.000 0.354 16 Y C 0.622 176.533 175.900 0.019 0.000 1.061 16 Y CA -0.863 57.242 58.100 0.008 0.000 1.251 16 Y CB 0.859 39.324 38.460 0.008 0.000 1.098 16 Y HN 0.262 nan 8.280 nan 0.000 0.626 17 T N -3.276 111.337 114.554 0.098 0.000 2.852 17 T HA 0.156 4.504 4.350 -0.003 0.000 0.281 17 T C 1.155 175.915 174.700 0.099 0.000 0.993 17 T CA -0.540 61.611 62.100 0.084 0.000 0.933 17 T CB 1.340 70.231 68.868 0.039 0.000 1.187 17 T HN 0.447 nan 8.240 nan 0.000 0.559 18 E N 0.084 120.343 120.200 0.098 0.000 2.268 18 E HA -0.101 4.247 4.350 -0.003 0.000 0.195 18 E C 1.850 178.503 176.600 0.088 0.000 0.995 18 E CA 1.407 57.881 56.400 0.123 0.000 0.836 18 E CB -0.614 29.155 29.700 0.115 0.000 0.763 18 E HN 0.846 nan 8.360 nan 0.000 0.491 19 T N -0.757 113.825 114.554 0.045 0.000 3.023 19 T HA 0.001 4.350 4.350 -0.003 0.000 0.266 19 T C 2.063 176.781 174.700 0.030 0.000 1.093 19 T CA 0.839 62.973 62.100 0.055 0.000 1.129 19 T CB -0.023 68.857 68.868 0.021 0.000 0.899 19 T HN -0.005 nan 8.240 nan 0.000 0.491 20 S N 2.440 118.145 115.700 0.008 0.000 2.368 20 S HA -0.126 4.342 4.470 -0.003 0.000 0.225 20 S C 2.524 177.085 174.600 -0.065 0.000 1.030 20 S CA 1.509 59.690 58.200 -0.031 0.000 0.999 20 S CB -0.426 62.775 63.200 0.002 0.000 0.844 20 S HN 0.788 nan 8.310 nan 0.000 0.459 21 S N 0.855 116.537 115.700 -0.029 0.000 2.446 21 S HA 0.088 4.556 4.470 -0.003 0.000 0.225 21 S C 1.587 175.991 174.600 -0.327 0.000 1.016 21 S CA 0.187 58.287 58.200 -0.168 0.000 0.943 21 S CB -0.590 62.591 63.200 -0.032 0.000 0.786 21 S HN 0.420 nan 8.310 nan 0.000 0.508 22 F N 3.265 123.054 119.950 -0.269 0.000 2.186 22 F HA 0.234 4.760 4.527 -0.003 0.000 0.299 22 F C 2.446 178.069 175.800 -0.294 0.000 1.090 22 F CA 0.309 58.134 58.000 -0.292 0.000 1.307 22 F CB -0.924 37.962 39.000 -0.191 0.000 1.019 22 F HN 0.265 nan 8.300 nan 0.000 0.489 23 A N 0.054 122.687 122.820 -0.311 0.000 1.892 23 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 23 A C 2.344 179.653 177.584 -0.457 0.000 1.188 23 A CA 2.319 54.141 52.037 -0.359 0.000 0.631 23 A CB -1.452 17.430 19.000 -0.197 0.000 0.822 23 A HN 0.254 nan 8.150 nan 0.000 0.447 24 V N 0.480 120.093 119.914 -0.500 0.000 2.343 24 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 24 V C 2.398 177.948 176.094 -0.907 0.000 1.051 24 V CA 1.787 63.670 62.300 -0.695 0.000 1.036 24 V CB -0.648 30.694 31.823 -0.801 0.000 0.654 24 V HN 0.535 nan 8.190 nan 0.000 0.451 25 I N -0.051 120.019 120.570 -0.834 0.000 2.394 25 I HA -0.154 4.015 4.170 -0.003 0.000 0.251 25 I C 2.485 178.338 176.117 -0.441 0.000 1.136 25 I CA 1.405 62.317 61.300 -0.646 0.000 1.425 25 I CB -0.973 36.689 38.000 -0.562 0.000 1.079 25 I HN 0.495 nan 8.210 nan 0.000 0.425 26 E N 0.519 120.361 120.200 -0.597 0.000 2.072 26 E HA -0.260 4.089 4.350 -0.003 0.000 0.191 26 E C 1.982 178.452 176.600 -0.217 0.000 0.985 26 E CA 1.071 57.209 56.400 -0.437 0.000 0.801 26 E CB -0.018 29.363 29.700 -0.531 0.000 0.750 26 E HN 0.330 nan 8.360 nan 0.000 0.452 27 E N 0.598 120.670 120.200 -0.214 0.000 2.077 27 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 27 E C 1.563 178.234 176.600 0.118 0.000 0.989 27 E CA 1.215 57.578 56.400 -0.061 0.000 0.800 27 E CB -0.267 29.389 29.700 -0.074 0.000 0.746 27 E HN 0.260 nan 8.360 nan 0.000 0.452 28 W N 0.617 121.833 121.300 -0.140 0.000 2.363 28 W HA 0.066 4.724 4.660 -0.003 0.000 0.296 28 W C 2.436 178.905 176.519 -0.084 0.000 1.212 28 W CA 1.294 58.576 57.345 -0.105 0.000 1.260 28 W CB -1.237 28.157 29.460 -0.111 0.000 1.131 28 W HN 0.271 nan 8.180 nan 0.000 0.530 29 A N -0.550 122.346 122.820 0.126 0.000 2.014 29 A HA 0.215 4.533 4.320 -0.003 0.000 0.218 29 A C 2.049 179.652 177.584 0.031 0.000 1.163 29 A CA 2.045 54.119 52.037 0.061 0.000 0.652 29 A CB -0.693 18.324 19.000 0.027 0.000 0.808 29 A HN 0.100 nan 8.150 nan 0.000 0.449 30 A N -0.891 121.940 122.820 0.018 0.000 2.179 30 A HA 0.453 4.772 4.320 -0.003 0.000 0.224 30 A C 2.307 179.899 177.584 0.013 0.000 1.759 30 A CA 1.079 53.119 52.037 0.006 0.000 0.688 30 A CB -1.326 17.666 19.000 -0.014 0.000 1.342 30 A HN 0.585 nan 8.150 nan 0.000 0.543 31 G N -0.875 107.934 108.800 0.016 0.000 2.414 31 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.215 31 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.215 31 G C 1.519 176.429 174.900 0.018 0.000 1.188 31 G CA 1.850 46.959 45.100 0.015 0.000 0.783 31 G HN 0.438 nan 8.290 nan 0.000 0.537 32 T N 1.345 115.923 114.554 0.040 0.000 2.746 32 T HA -0.020 4.328 4.350 -0.003 0.000 0.267 32 T C 2.416 177.089 174.700 -0.046 0.000 1.039 32 T CA 0.837 62.933 62.100 -0.008 0.000 1.142 32 T CB -0.214 68.627 68.868 -0.045 0.000 0.866 32 T HN 0.108 nan 8.240 nan 0.000 0.444 33 L N 0.549 121.753 121.223 -0.031 0.000 2.201 33 L HA -0.078 4.260 4.340 -0.003 0.000 0.212 33 L C 2.832 179.689 176.870 -0.020 0.000 1.105 33 L CA 1.156 55.973 54.840 -0.037 0.000 0.775 33 L CB -0.353 41.695 42.059 -0.018 0.000 0.913 33 L HN 0.306 nan 8.230 nan 0.000 0.440 34 Q N -0.313 119.482 119.800 -0.009 0.000 2.096 34 Q HA -0.226 4.113 4.340 -0.003 0.000 0.197 34 Q C 2.063 178.062 176.000 -0.003 0.000 0.964 34 Q CA 1.187 56.988 55.803 -0.004 0.000 0.838 34 Q CB 0.215 28.953 28.738 0.000 0.000 0.906 34 Q HN 0.280 nan 8.270 nan 0.000 0.444 35 E N 0.762 120.959 120.200 -0.004 0.000 2.110 35 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 35 E C 1.602 178.206 176.600 0.007 0.000 0.988 35 E CA 1.263 57.663 56.400 0.001 0.000 0.804 35 E CB -0.265 29.433 29.700 -0.003 0.000 0.745 35 E HN 0.441 nan 8.360 nan 0.000 0.458 36 I N 0.538 121.105 120.570 -0.005 0.000 2.179 36 I HA -0.234 3.935 4.170 -0.003 0.000 0.242 36 I C 2.625 178.750 176.117 0.013 0.000 1.088 36 I CA 1.664 62.970 61.300 0.011 0.000 1.357 36 I CB -0.337 37.652 38.000 -0.017 0.000 1.051 36 I HN 0.253 nan 8.210 nan 0.000 0.409 37 E N 0.875 121.075 120.200 -0.000 0.000 2.110 37 E HA -0.195 4.154 4.350 -0.003 0.000 0.193 37 E C 2.247 178.849 176.600 0.002 0.000 0.988 37 E CA 1.236 57.635 56.400 -0.002 0.000 0.804 37 E CB -0.161 29.536 29.700 -0.004 0.000 0.745 37 E HN 0.546 nan 8.360 nan 0.000 0.458 38 G N 1.159 109.963 108.800 0.007 0.000 2.418 38 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 38 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 38 G C 1.572 176.480 174.900 0.014 0.000 1.158 38 G CA 0.686 45.791 45.100 0.010 0.000 0.771 38 G HN 0.223 nan 8.290 nan 0.000 0.545 39 I N 1.437 122.023 120.570 0.026 0.000 2.226 39 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 39 I C 3.289 179.408 176.117 0.004 0.000 1.100 39 I CA 0.952 62.273 61.300 0.036 0.000 1.374 39 I CB -0.183 37.872 38.000 0.093 0.000 1.057 39 I HN 0.242 nan 8.210 nan 0.000 0.413 40 A N 0.846 123.663 122.820 -0.005 0.000 1.908 40 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 40 A C 2.285 179.854 177.584 -0.026 0.000 1.181 40 A CA 1.893 53.911 52.037 -0.030 0.000 0.627 40 A CB -0.427 18.556 19.000 -0.027 0.000 0.818 40 A HN 0.360 nan 8.150 nan 0.000 0.445 41 K N -0.469 119.925 120.400 -0.011 0.000 2.116 41 K HA 0.161 4.479 4.320 -0.003 0.000 0.203 41 K C 2.293 178.894 176.600 0.001 0.000 1.052 41 K CA 0.859 57.143 56.287 -0.005 0.000 0.952 41 K CB -0.271 32.229 32.500 0.000 0.000 0.729 41 K HN 0.403 nan 8.250 nan 0.000 0.446 42 A N 1.633 124.455 122.820 0.003 0.000 1.902 42 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 42 A C 2.384 179.972 177.584 0.006 0.000 1.181 42 A CA 1.974 54.016 52.037 0.008 0.000 0.623 42 A CB -0.790 18.217 19.000 0.011 0.000 0.818 42 A HN 0.319 nan 8.150 nan 0.000 0.443 43 A N -0.377 122.438 122.820 -0.008 0.000 1.930 43 A HA 0.228 4.547 4.320 -0.003 0.000 0.217 43 A C 2.458 180.045 177.584 0.006 0.000 1.175 43 A CA 1.886 53.913 52.037 -0.017 0.000 0.627 43 A CB -0.867 18.096 19.000 -0.062 0.000 0.815 43 A HN 1.023 nan 8.150 nan 0.000 0.443 44 A N -0.735 122.083 122.820 -0.004 0.000 1.930 44 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 44 A C 2.036 179.658 177.584 0.064 0.000 1.175 44 A CA 1.525 53.571 52.037 0.015 0.000 0.627 44 A CB -0.392 18.601 19.000 -0.012 0.000 0.815 44 A HN 0.568 nan 8.150 nan 0.000 0.443 45 E N -0.074 120.151 120.200 0.041 0.000 2.072 45 E HA -0.109 4.240 4.350 -0.003 0.000 0.191 45 E C 2.221 178.851 176.600 0.051 0.000 0.985 45 E CA 0.934 57.359 56.400 0.041 0.000 0.801 45 E CB -0.161 29.554 29.700 0.025 0.000 0.750 45 E HN 0.528 nan 8.360 nan 0.000 0.452 46 A N 0.808 123.660 122.820 0.053 0.000 1.972 46 A HA -0.206 4.113 4.320 -0.003 0.000 0.219 46 A C 2.063 179.695 177.584 0.079 0.000 1.169 46 A CA 1.461 53.530 52.037 0.055 0.000 0.635 46 A CB -0.829 18.195 19.000 0.040 0.000 0.810 46 A HN 0.412 nan 8.150 nan 0.000 0.446 47 H N -0.270 118.800 119.070 0.001 0.000 2.387 47 H HA -0.122 4.432 4.556 -0.003 0.000 0.299 47 H C 2.257 177.589 175.328 0.008 0.000 1.090 47 H CA 1.618 57.667 56.048 0.001 0.000 1.332 47 H CB -0.226 29.528 29.762 -0.014 0.000 1.386 47 H HN 0.446 nan 8.280 nan 0.000 0.516 48 G N 0.358 109.190 108.800 0.054 0.000 2.421 48 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.216 48 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.216 48 G C 1.947 176.832 174.900 -0.024 0.000 1.171 48 G CA 0.954 46.058 45.100 0.006 0.000 0.775 48 G HN 0.327 nan 8.290 nan 0.000 0.543 49 V N 1.211 121.126 119.914 0.002 0.000 2.282 49 V HA -0.231 3.887 4.120 -0.003 0.000 0.249 49 V C 2.816 178.917 176.094 0.011 0.000 1.057 49 V CA 1.973 64.280 62.300 0.012 0.000 1.032 49 V CB -0.372 31.468 31.823 0.029 0.000 0.645 49 V HN 0.420 nan 8.190 nan 0.000 0.447 50 I N -0.652 119.911 120.570 -0.012 0.000 2.439 50 I HA -0.185 3.984 4.170 -0.003 0.000 0.251 50 I C 2.663 178.728 176.117 -0.087 0.000 1.139 50 I CA 1.347 62.647 61.300 -0.001 0.000 1.438 50 I CB -0.446 37.539 38.000 -0.025 0.000 1.085 50 I HN 0.216 nan 8.210 nan 0.000 0.427 51 R N 1.260 121.650 120.500 -0.184 0.000 2.120 51 R HA -0.176 4.162 4.340 -0.003 0.000 0.234 51 R C 1.626 177.884 176.300 -0.069 0.000 1.123 51 R CA 1.678 57.675 56.100 -0.172 0.000 0.975 51 R CB -0.118 30.059 30.300 -0.205 0.000 0.866 51 R HN 0.342 nan 8.270 nan 0.000 0.446 52 N N -0.004 118.676 118.700 -0.032 0.000 2.416 52 N HA -0.005 4.733 4.740 -0.003 0.000 0.177 52 N C -0.193 175.336 175.510 0.032 0.000 1.036 52 N CA 0.495 53.545 53.050 0.001 0.000 0.901 52 N CB 0.315 38.805 38.487 0.004 0.000 0.976 52 N HN 0.021 nan 8.380 nan 0.000 0.444 53 S N 0.218 115.961 115.700 0.071 0.000 2.548 53 S HA 0.256 4.724 4.470 -0.003 0.000 0.277 53 S C 0.263 174.969 174.600 0.177 0.000 1.315 53 S CA -0.311 57.974 58.200 0.142 0.000 1.050 53 S CB 1.141 64.501 63.200 0.266 0.000 0.918 53 S HN 0.077 nan 8.310 nan 0.000 0.497 54 T N 3.285 117.929 114.554 0.150 0.000 2.837 54 T HA 0.382 4.731 4.350 -0.003 0.000 0.285 54 T C -0.924 173.921 174.700 0.242 0.000 0.984 54 T CA -0.119 62.077 62.100 0.159 0.000 1.049 54 T CB 0.192 69.109 68.868 0.080 0.000 0.947 54 T HN 0.405 nan 8.240 nan 0.000 0.472 55 Y N 1.068 121.367 120.300 -0.002 0.000 2.360 55 Y HA 0.645 5.193 4.550 -0.003 0.000 0.337 55 Y C 0.689 176.589 175.900 0.000 0.000 1.039 55 Y CA -0.712 57.388 58.100 0.001 0.000 1.109 55 Y CB 1.862 40.324 38.460 0.004 0.000 1.201 55 Y HN 0.859 nan 8.280 nan 0.000 0.458 56 G N 2.070 110.900 108.800 0.050 0.000 2.730 56 G HA2 0.319 4.278 3.960 -0.003 0.000 0.289 56 G HA3 0.319 4.278 3.960 -0.003 0.000 0.289 56 G C 0.245 175.144 174.900 -0.001 0.000 1.341 56 G CA -0.886 44.231 45.100 0.029 0.000 0.932 56 G HN 0.599 nan 8.290 nan 0.000 0.481 57 R N -0.487 120.015 120.500 0.004 0.000 2.154 57 R HA -0.223 4.115 4.340 -0.003 0.000 0.248 57 R C 2.830 179.111 176.300 -0.031 0.000 1.155 57 R CA 1.717 57.813 56.100 -0.006 0.000 0.979 57 R CB -0.408 29.890 30.300 -0.004 0.000 0.869 57 R HN 0.578 nan 8.270 nan 0.000 0.452 58 A N 0.793 123.586 122.820 -0.046 0.000 1.940 58 A HA -0.300 4.018 4.320 -0.003 0.000 0.221 58 A C 1.994 179.518 177.584 -0.100 0.000 1.190 58 A CA 1.841 53.838 52.037 -0.067 0.000 0.647 58 A CB -0.434 18.522 19.000 -0.074 0.000 0.821 58 A HN 0.291 nan 8.150 nan 0.000 0.457 59 Q N -1.085 118.622 119.800 -0.155 0.000 2.311 59 Q HA 0.252 4.590 4.340 -0.003 0.000 0.203 59 Q C 1.978 177.916 176.000 -0.103 0.000 0.954 59 Q CA 1.148 56.812 55.803 -0.232 0.000 0.885 59 Q CB -0.421 27.970 28.738 -0.578 0.000 0.963 59 Q HN 0.665 nan 8.270 nan 0.000 0.471 60 A N 0.083 122.875 122.820 -0.046 0.000 2.238 60 A HA -0.029 4.290 4.320 -0.003 0.000 0.208 60 A C 1.115 178.683 177.584 -0.028 0.000 1.177 60 A CA 0.470 52.498 52.037 -0.016 0.000 0.804 60 A CB -0.016 18.985 19.000 0.002 0.000 0.823 60 A HN 0.264 nan 8.150 nan 0.000 0.482 61 E N -0.687 119.490 120.200 -0.038 0.000 2.481 61 E HA 0.118 4.466 4.350 -0.003 0.000 0.198 61 E C -0.240 176.340 176.600 -0.033 0.000 1.027 61 E CA 0.030 56.410 56.400 -0.033 0.000 0.900 61 E CB 0.444 30.125 29.700 -0.032 0.000 0.993 61 E HN 0.075 nan 8.360 nan 0.000 0.482 62 K N 0.718 121.095 120.400 -0.037 0.000 2.553 62 K HA 0.294 4.612 4.320 -0.003 0.000 0.250 62 K C -1.310 175.280 176.600 -0.016 0.000 0.953 62 K CA -0.418 55.851 56.287 -0.029 0.000 0.800 62 K CB 2.071 34.549 32.500 -0.036 0.000 1.243 62 K HN -0.173 nan 8.250 nan 0.000 0.435 63 S N 4.332 120.031 115.700 -0.001 0.000 2.481 63 S HA 0.303 4.771 4.470 -0.003 0.000 0.276 63 S C -2.376 172.260 174.600 0.060 0.000 1.247 63 S CA -0.977 57.241 58.200 0.030 0.000 1.053 63 S CB 0.540 63.756 63.200 0.027 0.000 0.925 63 S HN 0.259 nan 8.310 nan 0.000 0.491 64 P HA 0.164 nan 4.420 nan 0.000 0.269 64 P C 0.282 177.626 177.300 0.074 0.000 1.252 64 P CA -0.049 63.100 63.100 0.081 0.000 0.780 64 P CB 0.436 32.208 31.700 0.120 0.000 0.829 65 E N 2.125 122.351 120.200 0.044 0.000 2.347 65 E HA -0.197 4.152 4.350 -0.003 0.000 0.196 65 E C 1.652 178.270 176.600 0.030 0.000 1.008 65 E CA 0.686 57.108 56.400 0.037 0.000 0.852 65 E CB 0.080 29.795 29.700 0.025 0.000 0.783 65 E HN 0.478 nan 8.360 nan 0.000 0.505 66 Q N -0.104 119.713 119.800 0.028 0.000 2.079 66 Q HA -0.151 4.187 4.340 -0.003 0.000 0.200 66 Q C 2.042 178.045 176.000 0.006 0.000 0.974 66 Q CA 1.002 56.817 55.803 0.020 0.000 0.840 66 Q CB 0.132 28.884 28.738 0.024 0.000 0.898 66 Q HN 0.359 nan 8.270 nan 0.000 0.430 67 L N 0.091 121.312 121.223 -0.003 0.000 2.044 67 L HA -0.175 4.163 4.340 -0.003 0.000 0.205 67 L C 2.454 179.258 176.870 -0.111 0.000 1.075 67 L CA 0.768 55.560 54.840 -0.081 0.000 0.747 67 L CB -0.682 41.290 42.059 -0.146 0.000 0.903 67 L HN 0.277 nan 8.230 nan 0.000 0.435 68 L N 0.341 121.542 121.223 -0.037 0.000 2.137 68 L HA -0.197 4.141 4.340 -0.003 0.000 0.213 68 L C 2.596 179.472 176.870 0.010 0.000 1.085 68 L CA 1.587 56.432 54.840 0.008 0.000 0.760 68 L CB -0.874 41.223 42.059 0.064 0.000 0.893 68 L HN 0.309 nan 8.230 nan 0.000 0.434 69 G N -1.105 107.700 108.800 0.010 0.000 2.434 69 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.214 69 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.214 69 G C 1.565 176.478 174.900 0.021 0.000 1.202 69 G CA 0.805 45.916 45.100 0.019 0.000 0.788 69 G HN 0.170 nan 8.290 nan 0.000 0.539 70 V N 1.183 121.101 119.914 0.007 0.000 2.231 70 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 70 V C 2.984 179.103 176.094 0.042 0.000 1.054 70 V CA 1.940 64.249 62.300 0.014 0.000 1.015 70 V CB -0.651 31.163 31.823 -0.014 0.000 0.638 70 V HN 0.347 nan 8.190 nan 0.000 0.444 71 L N -0.548 120.680 121.223 0.009 0.000 2.042 71 L HA -0.272 4.067 4.340 -0.003 0.000 0.210 71 L C 2.644 179.584 176.870 0.117 0.000 1.076 71 L CA 2.017 56.892 54.840 0.058 0.000 0.749 71 L CB -0.563 41.483 42.059 -0.022 0.000 0.893 71 L HN 0.385 nan 8.230 nan 0.000 0.432 72 Q N 0.207 120.053 119.800 0.076 0.000 2.119 72 Q HA -0.210 4.128 4.340 -0.003 0.000 0.201 72 Q C 2.237 178.283 176.000 0.077 0.000 0.972 72 Q CA 1.442 57.290 55.803 0.075 0.000 0.847 72 Q CB -0.106 28.665 28.738 0.055 0.000 0.903 72 Q HN 0.236 nan 8.270 nan 0.000 0.433 73 R N -1.263 119.285 120.500 0.080 0.000 2.096 73 R HA -0.198 4.140 4.340 -0.003 0.000 0.235 73 R C 2.035 178.391 176.300 0.093 0.000 1.127 73 R CA 1.558 57.703 56.100 0.074 0.000 0.968 73 R CB -0.410 29.931 30.300 0.068 0.000 0.861 73 R HN 0.440 nan 8.270 nan 0.000 0.440 74 Y N 1.056 121.360 120.300 0.007 0.000 2.184 74 Y HA -0.194 4.354 4.550 -0.003 0.000 0.290 74 Y C 2.353 178.259 175.900 0.010 0.000 1.129 74 Y CA 1.981 60.081 58.100 0.000 0.000 1.144 74 Y CB -0.383 38.074 38.460 -0.004 0.000 0.995 74 Y HN 0.148 nan 8.280 nan 0.000 0.513 75 Q N 0.017 119.800 119.800 -0.028 0.000 2.135 75 Q HA -0.227 4.111 4.340 -0.003 0.000 0.204 75 Q C 1.452 177.410 176.000 -0.069 0.000 0.981 75 Q CA 2.092 57.838 55.803 -0.094 0.000 0.856 75 Q CB -0.140 28.620 28.738 0.037 0.000 0.902 75 Q HN 0.483 nan 8.270 nan 0.000 0.425 76 D N 0.255 120.649 120.400 -0.010 0.000 2.117 76 D HA -0.144 4.495 4.640 -0.003 0.000 0.198 76 D C 1.861 178.155 176.300 -0.009 0.000 0.982 76 D CA 0.732 54.757 54.000 0.042 0.000 0.828 76 D CB -0.194 40.632 40.800 0.043 0.000 0.967 76 D HN 0.242 nan 8.370 nan 0.000 0.464 77 L N 0.688 121.862 121.223 -0.081 0.000 1.976 77 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 77 L C 2.295 179.069 176.870 -0.161 0.000 1.071 77 L CA 1.679 56.448 54.840 -0.119 0.000 0.746 77 L CB -0.593 41.385 42.059 -0.135 0.000 0.890 77 L HN 0.053 nan 8.230 nan 0.000 0.432 78 C N -0.446 118.671 119.300 -0.305 0.000 2.396 78 C HA -0.269 4.189 4.460 -0.003 0.000 0.277 78 C C 2.700 177.674 174.990 -0.027 0.000 1.231 78 C CA 1.312 60.179 59.018 -0.252 0.000 1.775 78 C CB -1.817 25.675 27.740 -0.413 0.000 2.036 78 C HN 0.721 nan 8.230 nan 0.000 0.484 79 H N 0.981 119.990 119.070 -0.102 0.000 2.353 79 H HA -0.116 4.438 4.556 -0.002 0.000 0.300 79 H C 1.900 177.264 175.328 0.059 0.000 1.090 79 H CA 1.538 57.575 56.048 -0.018 0.000 1.327 79 H CB -0.072 29.678 29.762 -0.020 0.000 1.383 79 H HN 0.480 nan 8.280 nan 0.000 0.508 80 N N 0.490 119.138 118.700 -0.087 0.000 2.216 80 N HA -0.106 4.632 4.740 -0.003 0.000 0.183 80 N C 2.134 177.684 175.510 0.067 0.000 1.017 80 N CA 0.940 53.926 53.050 -0.108 0.000 0.861 80 N CB -0.219 38.215 38.487 -0.088 0.000 0.986 80 N HN 0.200 nan 8.380 nan 0.000 0.428 81 V N 0.988 120.940 119.914 0.063 0.000 2.358 81 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 81 V C 2.081 178.293 176.094 0.196 0.000 1.047 81 V CA 1.292 63.649 62.300 0.094 0.000 1.035 81 V CB -0.723 31.001 31.823 -0.165 0.000 0.658 81 V HN 0.228 nan 8.190 nan 0.000 0.452 82 Y N 0.245 120.576 120.300 0.051 0.000 2.097 82 Y HA -0.330 4.219 4.550 -0.002 0.000 0.282 82 Y C 2.642 178.610 175.900 0.112 0.000 1.152 82 Y CA 2.253 60.401 58.100 0.080 0.000 1.136 82 Y CB -0.563 37.940 38.460 0.072 0.000 0.975 82 Y HN 0.228 nan 8.280 nan 0.000 0.498 83 C N 0.349 119.834 119.300 0.309 0.000 2.422 83 C HA -0.195 4.264 4.460 -0.003 0.000 0.279 83 C C 2.577 177.619 174.990 0.087 0.000 1.305 83 C CA 1.474 60.609 59.018 0.195 0.000 1.757 83 C CB -1.113 26.716 27.740 0.149 0.000 1.962 83 C HN 0.658 nan 8.230 nan 0.000 0.499 84 Q N 0.361 120.233 119.800 0.120 0.000 2.062 84 Q HA -0.000 4.338 4.340 -0.003 0.000 0.196 84 Q C 2.574 178.584 176.000 0.017 0.000 0.967 84 Q CA 1.359 57.203 55.803 0.067 0.000 0.832 84 Q CB -0.370 28.468 28.738 0.167 0.000 0.899 84 Q HN 0.665 nan 8.270 nan 0.000 0.442 85 A N 1.544 124.481 122.820 0.195 0.000 1.927 85 A HA -0.269 4.050 4.320 -0.003 0.000 0.220 85 A C 1.917 179.469 177.584 -0.054 0.000 1.185 85 A CA 1.674 53.787 52.037 0.126 0.000 0.639 85 A CB -0.460 18.607 19.000 0.112 0.000 0.820 85 A HN 0.243 nan 8.150 nan 0.000 0.451 86 E N -0.855 119.272 120.200 -0.121 0.000 2.208 86 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 86 E C 2.078 178.629 176.600 -0.082 0.000 0.988 86 E CA 1.317 57.636 56.400 -0.136 0.000 0.828 86 E CB -0.513 29.095 29.700 -0.154 0.000 0.763 86 E HN 0.632 nan 8.360 nan 0.000 0.478 87 T N 1.675 116.205 114.554 -0.040 0.000 2.674 87 T HA -0.084 4.265 4.350 -0.003 0.000 0.265 87 T C 2.088 176.769 174.700 -0.032 0.000 1.039 87 T CA 0.845 62.950 62.100 0.008 0.000 1.150 87 T CB -0.150 68.741 68.868 0.039 0.000 0.864 87 T HN 0.123 nan 8.240 nan 0.000 0.427 88 I N 0.841 121.356 120.570 -0.092 0.000 2.127 88 I HA -0.219 3.949 4.170 -0.003 0.000 0.241 88 I C 2.862 178.973 176.117 -0.011 0.000 1.075 88 I CA 1.446 62.700 61.300 -0.076 0.000 1.334 88 I CB -0.514 37.395 38.000 -0.151 0.000 1.040 88 I HN 0.170 nan 8.210 nan 0.000 0.405 89 R N 0.758 121.240 120.500 -0.031 0.000 2.103 89 R HA -0.190 4.148 4.340 -0.003 0.000 0.242 89 R C 2.227 178.495 176.300 -0.053 0.000 1.142 89 R CA 2.275 58.359 56.100 -0.026 0.000 0.960 89 R CB -0.406 29.866 30.300 -0.048 0.000 0.858 89 R HN 0.298 nan 8.270 nan 0.000 0.439 90 T N 0.571 115.056 114.554 -0.114 0.000 2.746 90 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 90 T C 1.864 176.489 174.700 -0.125 0.000 1.039 90 T CA 1.401 63.377 62.100 -0.206 0.000 1.142 90 T CB -0.138 68.420 68.868 -0.517 0.000 0.866 90 T HN 0.056 nan 8.240 nan 0.000 0.444 91 V N 1.372 121.267 119.914 -0.032 0.000 2.287 91 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 91 V C 2.335 178.462 176.094 0.055 0.000 1.053 91 V CA 1.651 63.990 62.300 0.065 0.000 1.027 91 V CB -0.579 31.322 31.823 0.129 0.000 0.646 91 V HN 0.486 nan 8.190 nan 0.000 0.447 92 I N 0.256 120.855 120.570 0.049 0.000 2.163 92 I HA -0.182 3.987 4.170 -0.003 0.000 0.240 92 I C 2.660 178.777 176.117 -0.000 0.000 1.081 92 I CA 1.456 62.775 61.300 0.032 0.000 1.353 92 I CB -0.660 37.362 38.000 0.037 0.000 1.054 92 I HN 0.260 nan 8.210 nan 0.000 0.407 93 A N 1.420 124.233 122.820 -0.011 0.000 1.972 93 A HA -0.170 4.149 4.320 -0.003 0.000 0.219 93 A C 2.250 179.828 177.584 -0.011 0.000 1.169 93 A CA 1.736 53.766 52.037 -0.012 0.000 0.635 93 A CB -0.981 18.009 19.000 -0.016 0.000 0.810 93 A HN 0.643 nan 8.150 nan 0.000 0.446 94 I N -4.540 116.020 120.570 -0.016 0.000 3.564 94 I HA 0.086 4.254 4.170 -0.003 0.000 0.294 94 I C 1.438 177.562 176.117 0.012 0.000 1.289 94 I CA 0.678 61.977 61.300 -0.003 0.000 1.325 94 I CB -0.110 37.886 38.000 -0.006 0.000 1.039 94 I HN 0.109 nan 8.210 nan 0.000 0.474 95 R N 0.866 121.371 120.500 0.008 0.000 2.472 95 R HA 0.448 4.786 4.340 -0.003 0.000 0.279 95 R C 0.217 176.508 176.300 -0.014 0.000 0.953 95 R CA -0.335 55.770 56.100 0.008 0.000 1.088 95 R CB 0.608 30.919 30.300 0.017 0.000 1.197 95 R HN 0.303 nan 8.270 nan 0.000 0.536 96 I N 4.604 125.161 120.570 -0.023 0.000 2.581 96 I HA 0.024 4.192 4.170 -0.003 0.000 0.285 96 I C -1.558 174.556 176.117 -0.005 0.000 1.129 96 I CA -1.309 59.966 61.300 -0.041 0.000 1.397 96 I CB 0.395 38.377 38.000 -0.031 0.000 1.399 96 I HN -0.095 nan 8.210 nan 0.000 0.537 97 P HA 0.117 nan 4.420 nan 0.000 0.282 97 P C -0.403 176.917 177.300 0.032 0.000 1.287 97 P CA -0.675 62.433 63.100 0.013 0.000 0.792 97 P CB 0.477 32.179 31.700 0.004 0.000 1.163 98 E N -0.239 119.986 120.200 0.042 0.000 2.653 98 E HA -0.192 4.156 4.350 -0.003 0.000 0.264 98 E C -0.287 176.356 176.600 0.071 0.000 0.949 98 E CA 0.346 56.783 56.400 0.061 0.000 0.953 98 E CB -0.064 29.664 29.700 0.048 0.000 0.925 98 E HN 0.402 nan 8.360 nan 0.000 0.475 99 H N 3.776 122.860 119.070 0.024 0.000 2.848 99 H HA 0.214 4.769 4.556 -0.003 0.000 0.317 99 H C -0.637 174.705 175.328 0.023 0.000 1.046 99 H CA 0.447 56.513 56.048 0.029 0.000 1.470 99 H CB 0.445 30.226 29.762 0.030 0.000 1.483 99 H HN 0.340 nan 8.280 nan 0.000 0.548 100 K N 2.993 123.225 120.400 -0.281 0.000 2.495 100 K HA 0.175 4.493 4.320 -0.003 0.000 0.268 100 K C -0.341 176.145 176.600 -0.191 0.000 1.008 100 K CA -0.981 55.237 56.287 -0.115 0.000 0.882 100 K CB 1.638 34.099 32.500 -0.065 0.000 1.443 100 K HN 0.545 nan 8.250 nan 0.000 0.447 101 E N 1.963 122.128 120.200 -0.059 0.000 2.370 101 E HA 0.048 4.396 4.350 -0.003 0.000 0.194 101 E C -0.555 176.023 176.600 -0.037 0.000 1.057 101 E CA 0.186 56.561 56.400 -0.041 0.000 1.011 101 E CB 0.129 29.836 29.700 0.011 0.000 1.132 101 E HN 0.602 nan 8.360 nan 0.000 0.450 102 E N -1.311 118.858 120.200 -0.051 0.000 2.447 102 E HA 0.269 4.618 4.350 -0.003 0.000 0.279 102 E C -0.676 175.898 176.600 -0.044 0.000 1.053 102 E CA -0.776 55.604 56.400 -0.034 0.000 0.840 102 E CB 0.598 30.288 29.700 -0.016 0.000 1.409 102 E HN -0.225 nan 8.360 nan 0.000 0.461 103 D N -0.193 120.186 120.400 -0.035 0.000 2.882 103 D HA -0.161 4.478 4.640 -0.003 0.000 0.229 103 D C -0.379 175.886 176.300 -0.058 0.000 1.167 103 D CA 0.881 54.855 54.000 -0.044 0.000 0.759 103 D CB -1.174 39.602 40.800 -0.040 0.000 1.088 103 D HN 0.506 nan 8.370 nan 0.000 0.425 104 N N -0.010 118.657 118.700 -0.054 0.000 2.322 104 N HA 0.104 4.842 4.740 -0.003 0.000 0.216 104 N C 1.831 177.314 175.510 -0.045 0.000 1.144 104 N CA -0.166 52.850 53.050 -0.056 0.000 0.830 104 N CB 0.084 38.539 38.487 -0.054 0.000 1.034 104 N HN 0.437 nan 8.380 nan 0.000 0.484 105 L N -0.289 120.905 121.223 -0.049 0.000 2.083 105 L HA -0.091 4.247 4.340 -0.003 0.000 0.209 105 L C 2.311 179.145 176.870 -0.061 0.000 1.083 105 L CA 1.384 56.195 54.840 -0.048 0.000 0.752 105 L CB -0.444 41.584 42.059 -0.052 0.000 0.899 105 L HN 0.224 nan 8.230 nan 0.000 0.433 106 G N -0.848 107.905 108.800 -0.079 0.000 2.395 106 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.214 106 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.214 106 G C 1.572 176.413 174.900 -0.099 0.000 1.177 106 G CA 0.484 45.527 45.100 -0.095 0.000 0.794 106 G HN 0.136 nan 8.290 nan 0.000 0.532 107 V N 1.779 121.632 119.914 -0.102 0.000 2.453 107 V HA -0.207 3.912 4.120 -0.003 0.000 0.252 107 V C 3.278 179.296 176.094 -0.127 0.000 1.068 107 V CA 2.035 64.246 62.300 -0.147 0.000 1.070 107 V CB -0.737 31.020 31.823 -0.109 0.000 0.664 107 V HN 0.470 nan 8.190 nan 0.000 0.461 108 A N -0.480 122.321 122.820 -0.031 0.000 1.930 108 A HA -0.124 4.195 4.320 -0.003 0.000 0.217 108 A C 2.381 179.971 177.584 0.011 0.000 1.175 108 A CA 1.810 53.867 52.037 0.032 0.000 0.627 108 A CB -0.540 18.474 19.000 0.023 0.000 0.815 108 A HN 0.341 nan 8.150 nan 0.000 0.443 109 V N 0.096 119.991 119.914 -0.031 0.000 2.343 109 V HA -0.338 3.781 4.120 -0.003 0.000 0.247 109 V C 2.657 178.730 176.094 -0.035 0.000 1.051 109 V CA 2.307 64.587 62.300 -0.033 0.000 1.036 109 V CB -0.955 30.831 31.823 -0.062 0.000 0.654 109 V HN 0.643 nan 8.190 nan 0.000 0.451 110 Q N -0.928 118.820 119.800 -0.087 0.000 2.002 110 Q HA -0.231 4.107 4.340 -0.003 0.000 0.204 110 Q C 2.348 178.306 176.000 -0.070 0.000 0.988 110 Q CA 1.900 57.636 55.803 -0.112 0.000 0.843 110 Q CB -0.325 28.285 28.738 -0.213 0.000 0.908 110 Q HN 0.679 nan 8.270 nan 0.000 0.420 111 H N -0.151 118.925 119.070 0.010 0.000 2.421 111 H HA -0.051 4.503 4.556 -0.003 0.000 0.298 111 H C 1.993 177.334 175.328 0.021 0.000 1.087 111 H CA 1.353 57.411 56.048 0.017 0.000 1.330 111 H CB -0.246 29.525 29.762 0.015 0.000 1.388 111 H HN 0.347 nan 8.280 nan 0.000 0.526 112 A N 0.442 123.335 122.820 0.121 0.000 1.873 112 A HA -0.090 4.228 4.320 -0.003 0.000 0.215 112 A C 2.821 180.451 177.584 0.075 0.000 1.186 112 A CA 1.614 53.700 52.037 0.082 0.000 0.616 112 A CB -0.730 18.302 19.000 0.053 0.000 0.823 112 A HN 0.224 nan 8.150 nan 0.000 0.442 113 V N 0.045 120.000 119.914 0.069 0.000 2.453 113 V HA -0.169 3.949 4.120 -0.003 0.000 0.247 113 V C 2.493 178.641 176.094 0.090 0.000 1.048 113 V CA 1.513 63.864 62.300 0.084 0.000 1.049 113 V CB -0.686 31.191 31.823 0.090 0.000 0.672 113 V HN 0.536 nan 8.190 nan 0.000 0.457 114 L N 0.377 121.652 121.223 0.085 0.000 2.131 114 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 114 L C 2.571 179.490 176.870 0.081 0.000 1.092 114 L CA 2.035 56.926 54.840 0.084 0.000 0.759 114 L CB -0.552 41.566 42.059 0.099 0.000 0.903 114 L HN 0.407 nan 8.230 nan 0.000 0.435 115 K N 0.958 121.409 120.400 0.085 0.000 2.097 115 K HA -0.200 4.118 4.320 -0.003 0.000 0.205 115 K C 2.097 178.733 176.600 0.061 0.000 1.050 115 K CA 1.363 57.692 56.287 0.069 0.000 0.938 115 K CB -0.135 32.404 32.500 0.066 0.000 0.718 115 K HN 0.280 nan 8.250 nan 0.000 0.442 116 I N 0.624 121.234 120.570 0.067 0.000 2.439 116 I HA -0.132 4.036 4.170 -0.003 0.000 0.251 116 I C 1.796 177.952 176.117 0.065 0.000 1.139 116 I CA 0.847 62.185 61.300 0.064 0.000 1.438 116 I CB 0.117 38.160 38.000 0.072 0.000 1.085 116 I HN 0.219 nan 8.210 nan 0.000 0.427 117 I N 0.769 121.384 120.570 0.074 0.000 2.315 117 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 117 I C 1.808 177.946 176.117 0.036 0.000 1.117 117 I CA 1.041 62.382 61.300 0.067 0.000 1.404 117 I CB -0.590 37.453 38.000 0.071 0.000 1.071 117 I HN 0.227 nan 8.210 nan 0.000 0.419 118 D N 0.812 121.235 120.400 0.037 0.000 2.123 118 D HA -0.195 4.443 4.640 -0.003 0.000 0.196 118 D C 2.135 178.458 176.300 0.038 0.000 0.992 118 D CA 1.037 55.057 54.000 0.034 0.000 0.833 118 D CB -0.180 40.645 40.800 0.041 0.000 0.954 118 D HN 0.253 nan 8.370 nan 0.000 0.455 119 E N 0.023 120.246 120.200 0.038 0.000 2.077 119 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 119 E C 2.109 178.722 176.600 0.021 0.000 0.989 119 E CA 0.293 56.714 56.400 0.035 0.000 0.800 119 E CB -0.189 29.533 29.700 0.036 0.000 0.746 119 E HN 0.167 nan 8.360 nan 0.000 0.452 120 L N 1.810 123.037 121.223 0.007 0.000 1.970 120 L HA -0.208 4.131 4.340 -0.003 0.000 0.212 120 L C 1.967 178.839 176.870 0.004 0.000 1.071 120 L CA 1.978 56.804 54.840 -0.023 0.000 0.751 120 L CB -0.535 41.510 42.059 -0.024 0.000 0.889 120 L HN 0.061 nan 8.230 nan 0.000 0.432 121 E N -0.563 119.653 120.200 0.027 0.000 2.016 121 E HA -0.183 4.165 4.350 -0.003 0.000 0.190 121 E C 2.288 178.970 176.600 0.137 0.000 0.985 121 E CA 1.655 58.110 56.400 0.092 0.000 0.802 121 E CB -0.217 29.483 29.700 0.001 0.000 0.762 121 E HN 0.532 nan 8.360 nan 0.000 0.448 122 I N 0.851 121.481 120.570 0.101 0.000 2.202 122 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 122 I C 2.354 178.511 176.117 0.067 0.000 1.091 122 I CA 1.215 62.572 61.300 0.095 0.000 1.368 122 I CB 0.000 38.048 38.000 0.080 0.000 1.058 122 I HN 0.007 nan 8.210 nan 0.000 0.410 123 K N -0.616 119.818 120.400 0.057 0.000 2.240 123 K HA 0.083 4.401 4.320 -0.003 0.000 0.202 123 K C 2.118 178.756 176.600 0.062 0.000 1.053 123 K CA 1.004 57.326 56.287 0.058 0.000 0.973 123 K CB -0.060 32.477 32.500 0.062 0.000 0.924 123 K HN 0.152 nan 8.250 nan 0.000 0.477 124 T N 2.408 116.986 114.554 0.040 0.000 2.732 124 T HA 0.005 4.353 4.350 -0.003 0.000 0.261 124 T C 1.839 176.554 174.700 0.025 0.000 1.040 124 T CA 0.962 63.073 62.100 0.019 0.000 1.145 124 T CB -0.071 68.729 68.868 -0.112 0.000 0.866 124 T HN 0.047 nan 8.240 nan 0.000 0.427 125 L N 0.657 121.883 121.223 0.004 0.000 2.552 125 L HA 0.227 4.565 4.340 -0.003 0.000 0.227 125 L C 1.606 178.446 176.870 -0.050 0.000 1.146 125 L CA 0.086 54.915 54.840 -0.019 0.000 0.858 125 L CB -0.768 41.292 42.059 0.003 0.000 0.969 125 L HN 0.439 nan 8.230 nan 0.000 0.451 126 G N 1.035 109.828 108.800 -0.012 0.000 2.386 126 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.295 126 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.295 126 G C 0.878 175.703 174.900 -0.124 0.000 0.979 126 G CA 0.671 45.753 45.100 -0.029 0.000 1.193 126 G HN 0.541 nan 8.290 nan 0.000 0.508 127 S N -0.877 114.776 115.700 -0.078 0.000 2.548 127 S HA 0.464 4.933 4.470 -0.003 0.000 0.215 127 S C 1.416 176.044 174.600 0.046 0.000 0.976 127 S CA 0.679 58.781 58.200 -0.164 0.000 0.908 127 S CB 0.746 63.880 63.200 -0.109 0.000 0.781 127 S HN 1.464 nan 8.310 nan 0.000 0.519 128 G N 0.651 109.512 108.800 0.102 0.000 2.537 128 G HA2 0.395 4.353 3.960 -0.003 0.000 0.273 128 G HA3 0.395 4.353 3.960 -0.003 0.000 0.273 128 G C 0.281 175.297 174.900 0.194 0.000 1.189 128 G CA -0.508 44.678 45.100 0.143 0.000 0.881 128 G HN 0.312 nan 8.290 nan 0.000 0.535 129 E N -0.230 120.051 120.200 0.136 0.000 2.017 129 E HA -0.071 4.278 4.350 -0.003 0.000 0.193 129 E C 0.779 177.432 176.600 0.089 0.000 0.997 129 E CA 1.099 57.556 56.400 0.096 0.000 0.804 129 E CB 0.090 29.816 29.700 0.043 0.000 0.757 129 E HN 0.373 nan 8.360 nan 0.000 0.448 130 K N 0.702 121.145 120.400 0.070 0.000 2.323 130 K HA 0.168 4.487 4.320 -0.003 0.000 0.259 130 K C -1.021 175.615 176.600 0.060 0.000 0.947 130 K CA -0.468 55.855 56.287 0.059 0.000 0.819 130 K CB 1.614 34.139 32.500 0.042 0.000 1.109 130 K HN 0.011 nan 8.250 nan 0.000 0.429 131 S N 2.022 117.757 115.700 0.058 0.000 2.617 131 S HA 0.496 4.965 4.470 -0.003 0.000 0.269 131 S C 0.722 175.347 174.600 0.041 0.000 1.292 131 S CA -0.717 57.514 58.200 0.051 0.000 1.010 131 S CB 1.387 64.616 63.200 0.049 0.000 0.944 131 S HN 0.709 nan 8.310 nan 0.000 0.536 132 G N 0.429 109.252 108.800 0.037 0.000 2.525 132 G HA2 0.311 4.270 3.960 -0.003 0.000 0.276 132 G HA3 0.311 4.270 3.960 -0.003 0.000 0.276 132 G C 0.908 175.823 174.900 0.025 0.000 1.388 132 G CA -0.153 44.965 45.100 0.030 0.000 1.050 132 G HN 1.231 nan 8.290 nan 0.000 0.520 133 S N -1.580 114.133 115.700 0.021 0.000 2.650 133 S HA 0.114 4.582 4.470 -0.003 0.000 0.219 133 S C 1.921 176.530 174.600 0.016 0.000 0.960 133 S CA 0.714 58.924 58.200 0.017 0.000 0.925 133 S CB 0.101 63.310 63.200 0.014 0.000 0.775 133 S HN 0.842 nan 8.310 nan 0.000 0.525 134 G N 0.768 109.580 108.800 0.019 0.000 2.848 134 G HA2 0.441 4.399 3.960 -0.003 0.000 0.208 134 G HA3 0.441 4.399 3.960 -0.003 0.000 0.208 134 G C 0.962 175.872 174.900 0.018 0.000 1.152 134 G CA 0.022 45.134 45.100 0.019 0.000 0.789 134 G HN 1.160 nan 8.290 nan 0.000 0.531 135 G N -0.855 107.956 108.800 0.018 0.000 2.752 135 G HA2 0.303 4.262 3.960 -0.003 0.000 0.234 135 G HA3 0.303 4.262 3.960 -0.003 0.000 0.234 135 G C 0.026 174.939 174.900 0.023 0.000 1.367 135 G CA -0.187 44.923 45.100 0.017 0.000 0.879 135 G HN 1.415 nan 8.290 nan 0.000 0.563 136 A N 0.255 123.087 122.820 0.020 0.000 2.328 136 A HA 0.781 5.099 4.320 -0.003 0.000 0.318 136 A C -0.714 176.878 177.584 0.012 0.000 1.347 136 A CA -0.372 51.679 52.037 0.024 0.000 0.842 136 A CB 1.291 20.309 19.000 0.029 0.000 1.148 136 A HN 0.572 nan 8.150 nan 0.000 0.499 137 P HA 0.000 nan 4.420 nan 0.000 0.225 137 P C 0.814 178.101 177.300 -0.022 0.000 1.156 137 P CA 0.802 63.896 63.100 -0.009 0.000 0.787 137 P CB 0.107 31.810 31.700 0.004 0.000 0.802 138 T N 0.944 115.520 114.554 0.036 0.000 2.916 138 T HA 0.117 4.465 4.350 -0.003 0.000 0.303 138 T C -1.476 173.224 174.700 -0.001 0.000 1.025 138 T CA -1.366 60.774 62.100 0.066 0.000 1.142 138 T CB 0.293 69.231 68.868 0.116 0.000 0.947 138 T HN -0.094 nan 8.240 nan 0.000 0.544 139 P HA 0.159 nan 4.420 nan 0.000 0.216 139 P C 0.180 177.426 177.300 -0.090 0.000 1.150 139 P CA 0.883 63.933 63.100 -0.084 0.000 0.837 139 P CB 0.223 31.856 31.700 -0.112 0.000 0.786 140 I N -2.307 118.239 120.570 -0.041 0.000 2.775 140 I HA 0.453 4.622 4.170 -0.003 0.000 0.295 140 I C 0.226 176.399 176.117 0.092 0.000 1.287 140 I CA -1.134 60.165 61.300 -0.003 0.000 1.029 140 I CB 2.129 40.094 38.000 -0.058 0.000 1.282 140 I HN -0.089 nan 8.210 nan 0.000 0.426 141 G N 4.924 113.779 108.800 0.091 0.000 2.516 141 G HA2 0.223 4.181 3.960 -0.003 0.000 0.276 141 G HA3 0.223 4.181 3.960 -0.003 0.000 0.276 141 G C 0.613 175.521 174.900 0.013 0.000 1.390 141 G CA -0.422 44.694 45.100 0.026 0.000 1.050 141 G HN 0.658 nan 8.290 nan 0.000 0.519 142 M N -1.034 118.404 119.600 -0.271 0.000 2.077 142 M HA 0.013 4.491 4.480 -0.003 0.000 0.261 142 M C 0.963 177.159 176.300 -0.174 0.000 1.070 142 M CA 1.286 56.371 55.300 -0.358 0.000 1.125 142 M CB -0.277 31.868 32.600 -0.758 0.000 1.339 142 M HN 0.507 nan 8.290 nan 0.000 0.409 143 Y N 0.081 120.416 120.300 0.058 0.000 3.028 143 Y HA 0.218 4.767 4.550 -0.002 0.000 0.381 143 Y C 1.468 177.441 175.900 0.121 0.000 1.139 143 Y CA -0.783 57.353 58.100 0.060 0.000 2.013 143 Y CB -0.942 37.538 38.460 0.032 0.000 2.146 143 Y HN 0.199 nan 8.280 nan 0.000 0.412 144 A N 0.494 123.459 122.820 0.242 0.000 1.911 144 A HA -0.060 4.259 4.320 -0.003 0.000 0.212 144 A C 1.938 179.670 177.584 0.247 0.000 1.189 144 A CA 0.554 52.762 52.037 0.285 0.000 0.639 144 A CB -0.349 18.831 19.000 0.300 0.000 0.839 144 A HN 0.552 nan 8.150 nan 0.000 0.449 145 L N 0.306 121.642 121.223 0.188 0.000 1.990 145 L HA -0.172 4.166 4.340 -0.003 0.000 0.213 145 L C 2.501 179.453 176.870 0.136 0.000 1.072 145 L CA 2.504 57.432 54.840 0.146 0.000 0.755 145 L CB -0.804 41.326 42.059 0.119 0.000 0.889 145 L HN 0.512 nan 8.230 nan 0.000 0.432 146 R N -0.191 120.388 120.500 0.132 0.000 2.081 146 R HA -0.167 4.172 4.340 -0.003 0.000 0.235 146 R C 2.155 178.504 176.300 0.082 0.000 1.131 146 R CA 1.784 57.937 56.100 0.088 0.000 0.960 146 R CB -0.365 29.985 30.300 0.083 0.000 0.856 146 R HN 0.497 nan 8.270 nan 0.000 0.436 147 E N -1.061 119.232 120.200 0.154 0.000 2.085 147 E HA -0.253 4.096 4.350 -0.003 0.000 0.194 147 E C 1.627 178.253 176.600 0.043 0.000 0.994 147 E CA 1.517 58.030 56.400 0.189 0.000 0.801 147 E CB -0.282 29.644 29.700 0.378 0.000 0.743 147 E HN 0.407 nan 8.360 nan 0.000 0.453 148 Y N 1.366 121.452 120.300 -0.358 0.000 2.109 148 Y HA -0.185 4.364 4.550 -0.002 0.000 0.285 148 Y C 1.965 177.631 175.900 -0.390 0.000 1.131 148 Y CA 1.407 58.986 58.100 -0.869 0.000 1.121 148 Y CB -0.461 37.472 38.460 -0.879 0.000 0.987 148 Y HN -0.076 nan 8.280 nan 0.000 0.495 149 L N -0.647 120.388 121.223 -0.314 0.000 2.013 149 L HA -0.294 4.044 4.340 -0.003 0.000 0.212 149 L C 2.813 179.531 176.870 -0.255 0.000 1.073 149 L CA 1.885 56.530 54.840 -0.325 0.000 0.753 149 L CB -1.046 40.946 42.059 -0.111 0.000 0.890 149 L HN 0.283 nan 8.230 nan 0.000 0.432 150 S N -0.512 115.101 115.700 -0.146 0.000 2.368 150 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 150 S C 2.083 176.628 174.600 -0.091 0.000 1.030 150 S CA 1.243 59.392 58.200 -0.085 0.000 0.999 150 S CB -0.083 63.103 63.200 -0.023 0.000 0.844 150 S HN 0.449 nan 8.310 nan 0.000 0.459 151 A N 1.130 123.888 122.820 -0.104 0.000 1.969 151 A HA 0.031 4.349 4.320 -0.003 0.000 0.218 151 A C 2.205 179.721 177.584 -0.112 0.000 1.169 151 A CA 1.325 53.333 52.037 -0.048 0.000 0.635 151 A CB -0.536 18.506 19.000 0.070 0.000 0.810 151 A HN 0.573 nan 8.150 nan 0.000 0.445 152 R N 0.143 120.482 120.500 -0.268 0.000 2.075 152 R HA -0.091 4.247 4.340 -0.003 0.000 0.226 152 R C 2.468 178.667 176.300 -0.169 0.000 1.114 152 R CA 1.574 57.511 56.100 -0.270 0.000 0.972 152 R CB -0.204 29.780 30.300 -0.527 0.000 0.869 152 R HN 0.647 nan 8.270 nan 0.000 0.437 153 S N -0.790 114.810 115.700 -0.166 0.000 2.447 153 S HA -0.076 4.392 4.470 -0.003 0.000 0.233 153 S C 1.613 176.174 174.600 -0.066 0.000 1.006 153 S CA 1.441 59.578 58.200 -0.106 0.000 0.957 153 S CB -0.134 63.009 63.200 -0.095 0.000 0.773 153 S HN 0.300 nan 8.310 nan 0.000 0.507 154 T N 1.793 116.313 114.554 -0.056 0.000 2.896 154 T HA 0.083 4.432 4.350 -0.003 0.000 0.263 154 T C 1.856 176.541 174.700 -0.024 0.000 1.050 154 T CA 1.018 63.099 62.100 -0.031 0.000 1.140 154 T CB -0.511 68.345 68.868 -0.019 0.000 0.877 154 T HN 0.279 nan 8.240 nan 0.000 0.457 155 V N 1.693 121.590 119.914 -0.027 0.000 2.427 155 V HA -0.144 3.974 4.120 -0.003 0.000 0.248 155 V C 2.517 178.604 176.094 -0.012 0.000 1.051 155 V CA 1.574 63.866 62.300 -0.013 0.000 1.048 155 V CB -0.574 31.247 31.823 -0.004 0.000 0.666 155 V HN 0.526 nan 8.190 nan 0.000 0.456 156 E N -0.174 120.009 120.200 -0.028 0.000 2.051 156 E HA -0.252 4.096 4.350 -0.003 0.000 0.192 156 E C 2.006 178.596 176.600 -0.018 0.000 0.991 156 E CA 1.574 57.960 56.400 -0.023 0.000 0.799 156 E CB -0.217 29.459 29.700 -0.040 0.000 0.748 156 E HN 0.539 nan 8.360 nan 0.000 0.449 157 D N 0.646 121.033 120.400 -0.022 0.000 2.116 157 D HA -0.162 4.476 4.640 -0.003 0.000 0.193 157 D C 1.753 178.047 176.300 -0.010 0.000 0.998 157 D CA 1.230 55.221 54.000 -0.016 0.000 0.836 157 D CB -0.059 40.730 40.800 -0.017 0.000 0.951 157 D HN 0.077 nan 8.370 nan 0.000 0.449 158 K N -0.094 120.301 120.400 -0.007 0.000 2.097 158 K HA -0.049 4.270 4.320 -0.003 0.000 0.206 158 K C 2.205 178.805 176.600 -0.000 0.000 1.049 158 K CA 0.556 56.841 56.287 -0.003 0.000 0.933 158 K CB -0.102 32.398 32.500 -0.000 0.000 0.717 158 K HN 0.202 nan 8.250 nan 0.000 0.442 159 L N 0.665 121.888 121.223 0.001 0.000 2.395 159 L HA -0.072 4.266 4.340 -0.003 0.000 0.218 159 L C 1.734 178.604 176.870 0.001 0.000 1.130 159 L CA 0.584 55.427 54.840 0.005 0.000 0.826 159 L CB -0.097 41.970 42.059 0.012 0.000 0.941 159 L HN 0.148 nan 8.230 nan 0.000 0.451 160 L N -1.882 119.339 121.223 -0.004 0.000 3.277 160 L HA 0.605 4.943 4.340 -0.003 0.000 0.178 160 L C 0.834 177.700 176.870 -0.006 0.000 1.384 160 L CA 0.226 55.062 54.840 -0.006 0.000 1.254 160 L CB -0.566 41.487 42.059 -0.010 0.000 1.593 160 L HN 0.118 nan 8.230 nan 0.000 0.748 173 G N 0.700 109.499 108.800 -0.001 0.000 2.522 173 G HA2 0.491 4.449 3.960 -0.003 0.000 0.223 173 G HA3 0.491 4.449 3.960 -0.003 0.000 0.223 173 G C 0.445 175.346 174.900 0.002 0.000 1.565 173 G CA 0.655 45.755 45.100 0.000 0.000 1.053 173 G HN 1.466 nan 8.290 nan 0.000 0.547 174 S N -1.629 114.073 115.700 0.004 0.000 2.513 174 S HA 0.396 4.865 4.470 -0.003 0.000 0.299 174 S C 0.174 174.778 174.600 0.007 0.000 1.087 174 S CA -0.595 57.608 58.200 0.005 0.000 1.012 174 S CB 1.802 65.005 63.200 0.005 0.000 1.044 174 S HN 0.377 nan 8.310 nan 0.000 0.485 175 Q N 2.035 121.839 119.800 0.006 0.000 2.222 175 Q HA 0.167 4.505 4.340 -0.003 0.000 0.206 175 Q C 0.186 176.191 176.000 0.008 0.000 0.877 175 Q CA -0.005 55.802 55.803 0.007 0.000 0.958 175 Q CB 0.541 29.282 28.738 0.005 0.000 1.075 175 Q HN 0.580 nan 8.270 nan 0.000 0.483 176 S N 2.839 118.544 115.700 0.008 0.000 2.481 176 S HA 0.150 4.618 4.470 -0.003 0.000 0.276 176 S C -1.281 173.326 174.600 0.011 0.000 1.247 176 S CA -1.252 56.953 58.200 0.008 0.000 1.053 176 S CB 0.840 64.045 63.200 0.008 0.000 0.925 176 S HN 0.063 nan 8.310 nan 0.000 0.491 177 P HA -0.016 nan 4.420 nan 0.000 0.217 177 P C 1.256 178.562 177.300 0.011 0.000 1.151 177 P CA 0.822 63.929 63.100 0.012 0.000 0.828 177 P CB 0.003 31.708 31.700 0.009 0.000 0.788 178 S N 0.184 115.888 115.700 0.007 0.000 2.387 178 S HA -0.081 4.387 4.470 -0.003 0.000 0.226 178 S C 1.878 176.481 174.600 0.006 0.000 1.026 178 S CA 0.618 58.820 58.200 0.003 0.000 0.972 178 S CB -1.084 62.117 63.200 0.002 0.000 0.814 178 S HN 0.057 nan 8.310 nan 0.000 0.477 179 L N 1.600 122.829 121.223 0.010 0.000 2.127 179 L HA -0.023 4.316 4.340 -0.003 0.000 0.211 179 L C 1.964 178.847 176.870 0.021 0.000 1.089 179 L CA 1.351 56.199 54.840 0.013 0.000 0.757 179 L CB -0.617 41.450 42.059 0.013 0.000 0.899 179 L HN 0.241 nan 8.230 nan 0.000 0.434 180 L N -0.924 120.315 121.223 0.028 0.000 2.056 180 L HA -0.161 4.178 4.340 -0.003 0.000 0.207 180 L C 2.284 179.176 176.870 0.036 0.000 1.078 180 L CA 1.766 56.637 54.840 0.051 0.000 0.749 180 L CB -0.584 41.509 42.059 0.057 0.000 0.901 180 L HN 0.279 nan 8.230 nan 0.000 0.433 181 L N -0.732 120.492 121.223 0.002 0.000 2.191 181 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 181 L C 2.501 179.332 176.870 -0.065 0.000 1.103 181 L CA 1.408 56.221 54.840 -0.046 0.000 0.769 181 L CB -0.511 41.528 42.059 -0.034 0.000 0.908 181 L HN 0.443 nan 8.230 nan 0.000 0.438 182 E N 0.579 120.764 120.200 -0.024 0.000 2.072 182 E HA -0.267 4.082 4.350 -0.003 0.000 0.191 182 E C 2.223 178.818 176.600 -0.008 0.000 0.985 182 E CA 0.961 57.355 56.400 -0.011 0.000 0.801 182 E CB -0.008 29.698 29.700 0.009 0.000 0.750 182 E HN 0.283 nan 8.360 nan 0.000 0.452 183 L N 1.679 122.908 121.223 0.010 0.000 1.990 183 L HA -0.252 4.087 4.340 -0.003 0.000 0.213 183 L C 2.556 179.414 176.870 -0.021 0.000 1.072 183 L CA 2.412 57.283 54.840 0.052 0.000 0.755 183 L CB -0.604 41.541 42.059 0.144 0.000 0.889 183 L HN 0.076 nan 8.230 nan 0.000 0.432 184 R N -1.090 119.232 120.500 -0.298 0.000 2.083 184 R HA -0.247 4.091 4.340 -0.003 0.000 0.237 184 R C 2.383 178.502 176.300 -0.301 0.000 1.137 184 R CA 1.847 57.482 56.100 -0.775 0.000 0.951 184 R CB -0.447 29.236 30.300 -1.028 0.000 0.851 184 R HN 0.450 nan 8.270 nan 0.000 0.434 185 Q N 0.562 120.269 119.800 -0.154 0.000 2.170 185 Q HA -0.051 4.288 4.340 -0.003 0.000 0.203 185 Q C 1.901 177.941 176.000 0.067 0.000 0.976 185 Q CA 1.725 57.502 55.803 -0.044 0.000 0.858 185 Q CB -0.129 28.594 28.738 -0.025 0.000 0.907 185 Q HN 0.533 nan 8.270 nan 0.000 0.433 186 I N 0.397 121.036 120.570 0.114 0.000 2.226 186 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 186 I C 1.384 177.749 176.117 0.413 0.000 1.100 186 I CA 1.298 62.768 61.300 0.284 0.000 1.374 186 I CB -0.267 37.857 38.000 0.207 0.000 1.057 186 I HN 0.194 nan 8.210 nan 0.000 0.413 187 D N 1.032 121.602 120.400 0.283 0.000 2.097 187 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 187 D C 2.279 178.699 176.300 0.200 0.000 0.984 187 D CA 1.518 55.696 54.000 0.296 0.000 0.826 187 D CB -0.253 40.699 40.800 0.253 0.000 0.973 187 D HN 0.319 nan 8.370 nan 0.000 0.460 188 A N 1.386 124.271 122.820 0.108 0.000 1.865 188 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 188 A C 1.888 179.610 177.584 0.230 0.000 1.191 188 A CA 1.931 54.039 52.037 0.119 0.000 0.623 188 A CB -0.584 18.407 19.000 -0.015 0.000 0.826 188 A HN 0.021 nan 8.150 nan 0.000 0.444 189 D N -1.050 119.443 120.400 0.155 0.000 2.117 189 D HA -0.095 4.544 4.640 -0.003 0.000 0.197 189 D C 1.539 177.828 176.300 -0.018 0.000 0.987 189 D CA 1.017 55.048 54.000 0.052 0.000 0.829 189 D CB -0.422 40.377 40.800 -0.002 0.000 0.961 189 D HN 0.460 nan 8.370 nan 0.000 0.460 190 F N 0.095 120.067 119.950 0.036 0.000 2.293 190 F HA -0.106 4.419 4.527 -0.002 0.000 0.300 190 F C 2.283 178.024 175.800 -0.098 0.000 1.086 190 F CA 0.614 58.596 58.000 -0.031 0.000 1.375 190 F CB -0.046 38.925 39.000 -0.049 0.000 1.045 190 F HN -0.069 nan 8.300 nan 0.000 0.516 191 M N -1.069 118.592 119.600 0.100 0.000 2.193 191 M HA -0.088 4.391 4.480 -0.003 0.000 0.265 191 M C 2.308 178.563 176.300 -0.075 0.000 1.071 191 M CA 1.102 56.417 55.300 0.026 0.000 1.140 191 M CB -1.313 31.354 32.600 0.112 0.000 1.369 191 M HN 0.208 nan 8.290 nan 0.000 0.423 192 L N 0.991 122.145 121.223 -0.115 0.000 1.990 192 L HA -0.212 4.126 4.340 -0.003 0.000 0.213 192 L C 2.243 178.986 176.870 -0.211 0.000 1.072 192 L CA 2.018 56.700 54.840 -0.263 0.000 0.755 192 L CB -0.714 41.191 42.059 -0.257 0.000 0.889 192 L HN 0.216 nan 8.230 nan 0.000 0.432 193 K N -1.083 119.193 120.400 -0.206 0.000 2.113 193 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 193 K C 1.914 178.366 176.600 -0.247 0.000 1.047 193 K CA 1.778 57.924 56.287 -0.235 0.000 0.928 193 K CB -0.422 31.881 32.500 -0.329 0.000 0.716 193 K HN 0.321 nan 8.250 nan 0.000 0.446 194 V N 1.728 121.489 119.914 -0.256 0.000 2.358 194 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 194 V C 1.975 177.894 176.094 -0.291 0.000 1.047 194 V CA 1.697 63.773 62.300 -0.373 0.000 1.035 194 V CB -0.452 31.171 31.823 -0.333 0.000 0.658 194 V HN 0.347 nan 8.190 nan 0.000 0.452 195 E N 0.358 120.436 120.200 -0.204 0.000 2.058 195 E HA -0.218 4.131 4.350 -0.003 0.000 0.194 195 E C 2.261 178.779 176.600 -0.136 0.000 0.997 195 E CA 1.476 57.783 56.400 -0.155 0.000 0.801 195 E CB -0.288 29.318 29.700 -0.157 0.000 0.746 195 E HN 0.491 nan 8.360 nan 0.000 0.450 196 L N 0.725 121.860 121.223 -0.146 0.000 1.994 196 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 196 L C 2.711 179.540 176.870 -0.068 0.000 1.071 196 L CA 1.153 55.928 54.840 -0.108 0.000 0.745 196 L CB -0.657 41.328 42.059 -0.124 0.000 0.892 196 L HN 0.155 nan 8.230 nan 0.000 0.431 197 A N 0.347 123.099 122.820 -0.113 0.000 1.940 197 A HA -0.224 4.095 4.320 -0.003 0.000 0.219 197 A C 2.437 180.023 177.584 0.003 0.000 1.176 197 A CA 2.370 54.378 52.037 -0.050 0.000 0.631 197 A CB -0.999 17.904 19.000 -0.161 0.000 0.814 197 A HN 0.576 nan 8.150 nan 0.000 0.446 198 T N -2.889 111.622 114.554 -0.073 0.000 2.777 198 T HA -0.141 4.207 4.350 -0.003 0.000 0.266 198 T C 1.840 176.546 174.700 0.009 0.000 1.040 198 T CA 1.991 64.095 62.100 0.008 0.000 1.141 198 T CB -1.156 67.699 68.868 -0.021 0.000 0.868 198 T HN 0.352 nan 8.240 nan 0.000 0.444 199 T N 1.069 115.622 114.554 -0.002 0.000 2.652 199 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 199 T C 1.830 176.563 174.700 0.055 0.000 1.039 199 T CA 1.870 63.978 62.100 0.013 0.000 1.153 199 T CB -0.676 68.194 68.868 0.003 0.000 0.863 199 T HN 0.622 nan 8.240 nan 0.000 0.428 200 H N 0.945 119.992 119.070 -0.037 0.000 2.387 200 H HA 0.040 4.595 4.556 -0.003 0.000 0.299 200 H C 1.999 177.310 175.328 -0.027 0.000 1.090 200 H CA 1.004 57.035 56.048 -0.029 0.000 1.332 200 H CB -0.634 29.110 29.762 -0.029 0.000 1.386 200 H HN 0.194 nan 8.280 nan 0.000 0.516 201 L N -0.171 120.996 121.223 -0.093 0.000 2.093 201 L HA -0.088 4.251 4.340 -0.003 0.000 0.208 201 L C 2.206 178.972 176.870 -0.173 0.000 1.085 201 L CA 1.743 56.481 54.840 -0.169 0.000 0.755 201 L CB -0.913 41.114 42.059 -0.053 0.000 0.904 201 L HN 0.192 nan 8.230 nan 0.000 0.435 202 S N -1.005 114.634 115.700 -0.101 0.000 2.355 202 S HA -0.166 4.302 4.470 -0.003 0.000 0.222 202 S C 1.779 176.329 174.600 -0.082 0.000 1.031 202 S CA 1.638 59.784 58.200 -0.090 0.000 0.993 202 S CB -0.553 62.619 63.200 -0.045 0.000 0.859 202 S HN 0.586 nan 8.310 nan 0.000 0.453 203 T N 2.906 117.424 114.554 -0.061 0.000 2.607 203 T HA -0.094 4.254 4.350 -0.003 0.000 0.267 203 T C 1.891 176.547 174.700 -0.075 0.000 1.049 203 T CA 1.259 63.336 62.100 -0.039 0.000 1.162 203 T CB -0.335 68.540 68.868 0.011 0.000 0.863 203 T HN 0.198 nan 8.240 nan 0.000 0.424 204 M N 0.779 120.283 119.600 -0.160 0.000 2.108 204 M HA -0.078 4.400 4.480 -0.003 0.000 0.261 204 M C 2.484 178.710 176.300 -0.124 0.000 1.066 204 M CA 1.197 56.403 55.300 -0.158 0.000 1.107 204 M CB -1.219 31.227 32.600 -0.257 0.000 1.356 204 M HN 0.149 nan 8.290 nan 0.000 0.406 205 V N -0.133 119.670 119.914 -0.185 0.000 2.407 205 V HA -0.259 3.860 4.120 -0.003 0.000 0.248 205 V C 2.427 178.504 176.094 -0.028 0.000 1.055 205 V CA 1.571 63.742 62.300 -0.214 0.000 1.049 205 V CB -0.630 30.971 31.823 -0.369 0.000 0.662 205 V HN 0.452 nan 8.190 nan 0.000 0.455 206 R N 0.070 120.559 120.500 -0.019 0.000 2.062 206 R HA -0.048 4.290 4.340 -0.003 0.000 0.229 206 R C 2.511 178.849 176.300 0.064 0.000 1.128 206 R CA 1.320 57.441 56.100 0.036 0.000 0.960 206 R CB -0.651 29.661 30.300 0.020 0.000 0.855 206 R HN 0.507 nan 8.270 nan 0.000 0.432 207 A N 0.948 123.793 122.820 0.042 0.000 1.892 207 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 207 A C 2.365 180.009 177.584 0.100 0.000 1.188 207 A CA 1.829 53.902 52.037 0.059 0.000 0.631 207 A CB -0.732 18.290 19.000 0.036 0.000 0.822 207 A HN 0.137 nan 8.150 nan 0.000 0.447 208 V N -0.125 119.862 119.914 0.122 0.000 2.427 208 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 208 V C 2.395 178.634 176.094 0.241 0.000 1.051 208 V CA 1.886 64.305 62.300 0.200 0.000 1.048 208 V CB -0.670 31.326 31.823 0.289 0.000 0.666 208 V HN 0.571 nan 8.190 nan 0.000 0.456 209 I N 0.658 121.365 120.570 0.228 0.000 2.163 209 I HA -0.284 3.884 4.170 -0.003 0.000 0.243 209 I C 2.402 178.648 176.117 0.214 0.000 1.085 209 I CA 2.223 63.652 61.300 0.215 0.000 1.347 209 I CB -0.439 37.665 38.000 0.174 0.000 1.044 209 I HN 0.415 nan 8.210 nan 0.000 0.408 210 N N 0.845 119.645 118.700 0.167 0.000 2.106 210 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 210 N C 1.891 177.494 175.510 0.155 0.000 1.029 210 N CA 1.570 54.708 53.050 0.146 0.000 0.848 210 N CB -0.169 38.380 38.487 0.103 0.000 1.007 210 N HN 0.285 nan 8.380 nan 0.000 0.423 211 A N -0.358 122.553 122.820 0.152 0.000 1.903 211 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 211 A C 2.248 179.940 177.584 0.180 0.000 1.191 211 A CA 1.833 53.956 52.037 0.144 0.000 0.638 211 A CB -1.430 17.656 19.000 0.142 0.000 0.823 211 A HN 0.651 nan 8.150 nan 0.000 0.451 212 Y N 0.054 120.427 120.300 0.121 0.000 2.184 212 Y HA -0.049 4.499 4.550 -0.003 0.000 0.290 212 Y C 2.062 178.090 175.900 0.213 0.000 1.129 212 Y CA 1.755 59.942 58.100 0.145 0.000 1.144 212 Y CB -0.226 38.301 38.460 0.113 0.000 0.995 212 Y HN 0.200 nan 8.280 nan 0.000 0.513 213 L N -0.226 121.220 121.223 0.372 0.000 2.083 213 L HA -0.244 4.094 4.340 -0.003 0.000 0.209 213 L C 2.203 179.238 176.870 0.276 0.000 1.083 213 L CA 1.176 56.216 54.840 0.333 0.000 0.752 213 L CB -0.525 41.708 42.059 0.290 0.000 0.899 213 L HN 0.328 nan 8.230 nan 0.000 0.433 214 L N -0.775 120.543 121.223 0.157 0.000 2.313 214 L HA -0.065 4.273 4.340 -0.003 0.000 0.214 214 L C 1.515 178.378 176.870 -0.012 0.000 1.119 214 L CA 0.666 55.553 54.840 0.077 0.000 0.809 214 L CB -0.241 41.850 42.059 0.054 0.000 0.933 214 L HN 0.356 nan 8.230 nan 0.000 0.449 215 N N -0.825 117.855 118.700 -0.035 0.000 2.171 215 N HA -0.023 4.716 4.740 -0.003 0.000 0.212 215 N C 1.496 176.870 175.510 -0.227 0.000 1.184 215 N CA -0.007 52.965 53.050 -0.128 0.000 0.888 215 N CB 0.407 38.852 38.487 -0.070 0.000 1.038 215 N HN 0.493 nan 8.380 nan 0.000 0.517 216 W N 1.783 122.858 121.300 -0.375 0.000 2.374 216 W HA 0.003 4.661 4.660 -0.003 0.000 0.288 216 W C 1.214 177.572 176.519 -0.269 0.000 1.218 216 W CA 0.360 57.400 57.345 -0.509 0.000 1.245 216 W CB -0.653 28.402 29.460 -0.675 0.000 1.126 216 W HN -0.096 nan 8.180 nan 0.000 0.545 217 K N 1.020 120.724 120.400 -1.160 0.000 2.032 217 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 217 K C 2.250 178.556 176.600 -0.489 0.000 1.048 217 K CA 2.040 57.656 56.287 -1.119 0.000 0.927 217 K CB -0.188 31.640 32.500 -1.119 0.000 0.712 217 K HN 0.009 nan 8.250 nan 0.000 0.441 218 K N 0.424 120.605 120.400 -0.365 0.000 2.365 218 K HA 0.033 4.352 4.320 -0.003 0.000 0.197 218 K C 1.870 178.378 176.600 -0.154 0.000 1.042 218 K CA 0.353 56.505 56.287 -0.224 0.000 0.987 218 K CB 0.171 32.557 32.500 -0.189 0.000 0.779 218 K HN 0.132 nan 8.250 nan 0.000 0.484 219 L N 0.756 121.897 121.223 -0.137 0.000 2.141 219 L HA -0.168 4.171 4.340 -0.003 0.000 0.209 219 L C 2.021 178.876 176.870 -0.025 0.000 1.094 219 L CA 0.743 55.543 54.840 -0.066 0.000 0.763 219 L CB -0.289 41.746 42.059 -0.041 0.000 0.908 219 L HN 0.138 nan 8.230 nan 0.000 0.437 220 I N -1.362 119.202 120.570 -0.011 0.000 2.385 220 I HA -0.044 4.124 4.170 -0.003 0.000 0.244 220 I C 0.902 177.010 176.117 -0.014 0.000 1.089 220 I CA 0.910 62.228 61.300 0.030 0.000 1.410 220 I CB -0.618 37.445 38.000 0.105 0.000 1.117 220 I HN 0.216 nan 8.210 nan 0.000 0.429 221 Q N 2.062 121.822 119.800 -0.067 0.000 2.506 221 Q HA 0.276 4.615 4.340 -0.003 0.000 0.242 221 Q C -1.891 174.036 176.000 -0.123 0.000 1.060 221 Q CA -1.745 54.006 55.803 -0.085 0.000 0.826 221 Q CB 1.338 30.017 28.738 -0.099 0.000 1.169 221 Q HN 0.231 nan 8.270 nan 0.000 0.521 222 P HA 0.074 nan 4.420 nan 0.000 0.249 222 P C -0.240 176.979 177.300 -0.135 0.000 1.229 222 P CA 0.329 63.357 63.100 -0.119 0.000 0.788 222 P CB 0.788 32.426 31.700 -0.103 0.000 1.072 223 R N -1.291 119.105 120.500 -0.174 0.000 2.651 223 R HA 0.527 4.866 4.340 -0.003 0.000 0.278 223 R C -0.832 175.241 176.300 -0.377 0.000 1.010 223 R CA -0.404 55.548 56.100 -0.246 0.000 0.896 223 R CB 1.894 32.046 30.300 -0.247 0.000 1.211 223 R HN -0.232 nan 8.270 nan 0.000 0.456 224 T N 2.264 116.618 114.554 -0.332 0.000 2.797 224 T HA 0.275 4.624 4.350 -0.003 0.000 0.279 224 T C -0.431 174.079 174.700 -0.317 0.000 0.991 224 T CA -0.688 61.212 62.100 -0.334 0.000 0.979 224 T CB 0.680 69.449 68.868 -0.164 0.000 0.943 224 T HN 0.397 nan 8.240 nan 0.000 0.444 225 H N 4.233 123.292 119.070 -0.019 0.000 2.820 225 H HA 0.213 4.768 4.556 -0.003 0.000 0.248 225 H C 0.278 175.606 175.328 -0.000 0.000 1.714 225 H CA -0.439 55.601 56.048 -0.012 0.000 1.334 225 H CB -0.461 29.291 29.762 -0.016 0.000 1.693 225 H HN 0.456 nan 8.280 nan 0.000 0.548 226 L N 0.184 121.447 121.223 0.067 0.000 2.325 226 L HA 0.266 4.605 4.340 -0.003 0.000 0.284 226 L C 0.146 177.081 176.870 0.108 0.000 1.089 226 L CA -0.639 54.242 54.840 0.067 0.000 0.836 226 L CB 0.585 42.666 42.059 0.037 0.000 1.184 226 L HN 0.139 nan 8.230 nan 0.000 0.444 227 D N 1.741 122.206 120.400 0.110 0.000 2.463 227 D HA 0.059 4.697 4.640 -0.003 0.000 0.224 227 D C 1.056 177.465 176.300 0.181 0.000 1.174 227 D CA -0.321 53.771 54.000 0.153 0.000 0.829 227 D CB 0.436 41.288 40.800 0.087 0.000 0.993 227 D HN 0.372 nan 8.370 nan 0.000 0.497 228 V N 0.005 119.991 119.914 0.120 0.000 3.380 228 V HA -0.018 4.101 4.120 -0.003 0.000 0.268 228 V C 1.937 178.041 176.094 0.016 0.000 1.168 228 V CA 0.770 63.105 62.300 0.060 0.000 1.156 228 V CB -0.620 31.219 31.823 0.027 0.000 0.785 228 V HN 0.352 nan 8.190 nan 0.000 0.487 229 L N -1.660 119.553 121.223 -0.017 0.000 2.477 229 L HA 0.224 4.563 4.340 -0.003 0.000 0.220 229 L C 0.392 177.034 176.870 -0.381 0.000 1.106 229 L CA 0.468 55.150 54.840 -0.263 0.000 0.851 229 L CB -0.086 41.684 42.059 -0.482 0.000 0.994 229 L HN 0.308 nan 8.230 nan 0.000 0.462 230 Y N -0.683 119.617 120.300 0.001 0.000 2.468 230 Y HA 0.680 5.228 4.550 -0.003 0.000 0.342 230 Y C 0.251 176.151 175.900 0.000 0.000 1.021 230 Y CA -0.847 57.254 58.100 0.001 0.000 1.079 230 Y CB 1.648 40.109 38.460 0.002 0.000 1.226 230 Y HN -0.149 nan 8.280 nan 0.000 0.460 231 R N 0.000 120.594 120.500 0.156 0.000 2.786 231 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 231 R CA 0.000 56.153 56.100 0.087 0.000 0.921 231 R CB 0.000 30.328 30.300 0.047 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535