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 1qbz_1_C DATA FIRST_RESID 28 DATA SEQUENCE QSRTLLAGIV QQQQQLLDVV KRQQELLRLT VWGTKNLQTR VTAIEKYLKD DATA SEQUENCE QAQLNAWGAA FRQVXXTTVP WPNASLTPKW NNETWQEWER KVDFLEENIT DATA SEQUENCE ALLEEAQIQQ EKNMYELQKL NS 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 28 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 28 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 29 S N 0.024 115.722 115.700 -0.004 0.000 2.603 29 S HA -0.011 4.452 4.470 -0.012 0.000 0.229 29 S C 1.802 176.400 174.600 -0.004 0.000 0.972 29 S CA 0.472 58.670 58.200 -0.003 0.000 0.935 29 S CB -0.146 63.053 63.200 -0.002 0.000 0.769 29 S HN 0.574 nan 8.310 nan 0.000 0.536 30 R N 1.607 122.103 120.500 -0.006 0.000 2.112 30 R HA -0.133 4.200 4.340 -0.012 0.000 0.242 30 R C 1.893 178.190 176.300 -0.006 0.000 1.137 30 R CA 2.259 58.355 56.100 -0.007 0.000 0.944 30 R CB -1.286 29.008 30.300 -0.010 0.000 0.857 30 R HN 0.545 nan 8.270 nan 0.000 0.435 31 T N 1.951 116.501 114.554 -0.005 0.000 2.708 31 T HA -0.166 4.177 4.350 -0.012 0.000 0.266 31 T C 1.769 176.467 174.700 -0.003 0.000 1.037 31 T CA 1.181 63.279 62.100 -0.005 0.000 1.146 31 T CB -0.359 68.507 68.868 -0.004 0.000 0.865 31 T HN 0.139 nan 8.240 nan 0.000 0.435 32 L N 1.194 122.415 121.223 -0.002 0.000 2.013 32 L HA -0.052 4.281 4.340 -0.012 0.000 0.212 32 L C 2.184 179.054 176.870 -0.001 0.000 1.073 32 L CA 1.631 56.470 54.840 -0.001 0.000 0.753 32 L CB -0.904 41.155 42.059 -0.001 0.000 0.890 32 L HN 0.264 nan 8.230 nan 0.000 0.432 33 L N -0.843 120.380 121.223 -0.001 0.000 2.083 33 L HA -0.196 4.137 4.340 -0.012 0.000 0.209 33 L C 2.606 179.476 176.870 -0.000 0.000 1.083 33 L CA 1.214 56.054 54.840 -0.000 0.000 0.752 33 L CB -0.875 41.184 42.059 -0.001 0.000 0.899 33 L HN 0.395 nan 8.230 nan 0.000 0.433 34 A N 0.066 122.885 122.820 -0.002 0.000 1.969 34 A HA -0.056 4.257 4.320 -0.012 0.000 0.218 34 A C 2.396 179.980 177.584 -0.000 0.000 1.169 34 A CA 1.443 53.479 52.037 -0.002 0.000 0.635 34 A CB -1.035 17.962 19.000 -0.005 0.000 0.810 34 A HN 0.432 nan 8.150 nan 0.000 0.445 35 G N 0.209 109.009 108.800 -0.000 0.000 2.402 35 G HA2 -0.167 3.786 3.960 -0.012 0.000 0.216 35 G HA3 -0.167 3.786 3.960 -0.012 0.000 0.216 35 G C 1.507 176.407 174.900 0.001 0.000 1.162 35 G CA 1.118 46.218 45.100 0.000 0.000 0.777 35 G HN 0.466 nan 8.290 nan 0.000 0.539 36 I N 0.371 120.942 120.570 0.002 0.000 2.179 36 I HA -0.159 4.004 4.170 -0.012 0.000 0.242 36 I C 2.783 178.903 176.117 0.004 0.000 1.088 36 I CA 0.521 61.823 61.300 0.003 0.000 1.357 36 I CB -0.273 37.729 38.000 0.003 0.000 1.051 36 I HN 0.018 nan 8.210 nan 0.000 0.409 37 V N 0.539 120.456 119.914 0.005 0.000 2.332 37 V HA -0.314 3.799 4.120 -0.012 0.000 0.248 37 V C 2.479 178.576 176.094 0.006 0.000 1.055 37 V CA 2.105 64.410 62.300 0.007 0.000 1.038 37 V CB -0.701 31.128 31.823 0.009 0.000 0.651 37 V HN 0.466 nan 8.190 nan 0.000 0.450 38 Q N 0.679 120.481 119.800 0.004 0.000 2.084 38 Q HA -0.263 4.070 4.340 -0.012 0.000 0.202 38 Q C 2.169 178.171 176.000 0.003 0.000 0.978 38 Q CA 2.363 58.168 55.803 0.003 0.000 0.844 38 Q CB -0.551 28.188 28.738 0.002 0.000 0.898 38 Q HN 0.681 nan 8.270 nan 0.000 0.426 39 Q N -0.156 119.645 119.800 0.003 0.000 2.170 39 Q HA -0.161 4.171 4.340 -0.012 0.000 0.203 39 Q C 2.010 178.012 176.000 0.003 0.000 0.976 39 Q CA 1.903 57.707 55.803 0.002 0.000 0.858 39 Q CB -0.106 28.633 28.738 0.002 0.000 0.907 39 Q HN 0.594 nan 8.270 nan 0.000 0.433 40 Q N -0.512 119.290 119.800 0.003 0.000 2.084 40 Q HA -0.260 4.072 4.340 -0.012 0.000 0.202 40 Q C 2.074 178.076 176.000 0.003 0.000 0.978 40 Q CA 1.593 57.398 55.803 0.003 0.000 0.844 40 Q CB -0.119 28.622 28.738 0.005 0.000 0.898 40 Q HN 0.419 nan 8.270 nan 0.000 0.426 41 Q N 1.079 120.881 119.800 0.003 0.000 2.061 41 Q HA -0.214 4.118 4.340 -0.012 0.000 0.204 41 Q C 1.820 177.820 176.000 0.001 0.000 0.984 41 Q CA 1.829 57.634 55.803 0.003 0.000 0.846 41 Q CB -0.042 28.698 28.738 0.004 0.000 0.902 41 Q HN 0.355 nan 8.270 nan 0.000 0.421 42 Q N -0.584 119.217 119.800 0.001 0.000 2.119 42 Q HA -0.087 4.246 4.340 -0.012 0.000 0.201 42 Q C 2.162 178.162 176.000 0.000 0.000 0.972 42 Q CA 1.407 57.210 55.803 0.001 0.000 0.847 42 Q CB -0.072 28.667 28.738 0.001 0.000 0.903 42 Q HN 0.408 nan 8.270 nan 0.000 0.433 43 L N 0.051 121.274 121.223 0.000 0.000 2.056 43 L HA -0.196 4.137 4.340 -0.012 0.000 0.207 43 L C 2.326 179.195 176.870 -0.001 0.000 1.078 43 L CA 0.470 55.310 54.840 -0.000 0.000 0.749 43 L CB -0.407 41.652 42.059 0.000 0.000 0.901 43 L HN 0.282 nan 8.230 nan 0.000 0.433 44 L N -0.004 121.218 121.223 -0.002 0.000 2.046 44 L HA -0.228 4.105 4.340 -0.012 0.000 0.208 44 L C 2.052 178.920 176.870 -0.004 0.000 1.077 44 L CA 1.895 56.733 54.840 -0.004 0.000 0.747 44 L CB -0.747 41.310 42.059 -0.003 0.000 0.896 44 L HN 0.205 nan 8.230 nan 0.000 0.432 45 D N -0.757 119.641 120.400 -0.003 0.000 2.123 45 D HA -0.170 4.463 4.640 -0.012 0.000 0.196 45 D C 2.354 178.652 176.300 -0.003 0.000 0.992 45 D CA 1.657 55.655 54.000 -0.003 0.000 0.833 45 D CB -0.352 40.446 40.800 -0.002 0.000 0.954 45 D HN 0.290 nan 8.370 nan 0.000 0.455 46 V N 1.334 121.247 119.914 -0.002 0.000 2.261 46 V HA -0.228 3.885 4.120 -0.012 0.000 0.246 46 V C 2.780 178.873 176.094 -0.002 0.000 1.047 46 V CA 1.871 64.170 62.300 -0.001 0.000 1.015 46 V CB -0.642 31.181 31.823 0.000 0.000 0.642 46 V HN 0.176 nan 8.190 nan 0.000 0.446 47 V N -1.892 118.020 119.914 -0.003 0.000 2.515 47 V HA -0.189 3.924 4.120 -0.012 0.000 0.250 47 V C 2.234 178.323 176.094 -0.008 0.000 1.058 47 V CA 1.788 64.085 62.300 -0.005 0.000 1.064 47 V CB -0.921 30.898 31.823 -0.007 0.000 0.675 47 V HN 0.464 nan 8.190 nan 0.000 0.461 48 K N 0.040 120.435 120.400 -0.009 0.000 2.057 48 K HA -0.102 4.211 4.320 -0.012 0.000 0.206 48 K C 2.443 179.038 176.600 -0.008 0.000 1.050 48 K CA 1.623 57.904 56.287 -0.011 0.000 0.935 48 K CB -0.197 32.297 32.500 -0.011 0.000 0.715 48 K HN 0.304 nan 8.250 nan 0.000 0.439 49 R N 1.070 121.566 120.500 -0.006 0.000 2.090 49 R HA -0.016 4.317 4.340 -0.012 0.000 0.228 49 R C 2.107 178.407 176.300 -0.000 0.000 1.110 49 R CA 1.157 57.255 56.100 -0.004 0.000 0.973 49 R CB -0.416 29.882 30.300 -0.003 0.000 0.869 49 R HN 0.283 nan 8.270 nan 0.000 0.440 50 Q N -0.214 119.586 119.800 0.001 0.000 2.124 50 Q HA -0.223 4.110 4.340 -0.012 0.000 0.202 50 Q C 1.918 177.921 176.000 0.005 0.000 0.977 50 Q CA 1.528 57.334 55.803 0.005 0.000 0.850 50 Q CB -0.028 28.713 28.738 0.004 0.000 0.901 50 Q HN 0.193 nan 8.270 nan 0.000 0.429 51 Q N 0.698 120.496 119.800 -0.002 0.000 2.119 51 Q HA -0.170 4.163 4.340 -0.012 0.000 0.201 51 Q C 1.633 177.634 176.000 0.001 0.000 0.972 51 Q CA 1.277 57.077 55.803 -0.005 0.000 0.847 51 Q CB 0.136 28.865 28.738 -0.016 0.000 0.903 51 Q HN 0.244 nan 8.270 nan 0.000 0.433 52 E N -0.146 120.054 120.200 -0.000 0.000 2.110 52 E HA -0.156 4.187 4.350 -0.012 0.000 0.193 52 E C 1.862 178.469 176.600 0.012 0.000 0.988 52 E CA 0.785 57.186 56.400 0.000 0.000 0.804 52 E CB -0.292 29.403 29.700 -0.008 0.000 0.745 52 E HN 0.318 nan 8.360 nan 0.000 0.458 53 L N 0.751 121.984 121.223 0.016 0.000 2.093 53 L HA -0.101 4.232 4.340 -0.012 0.000 0.208 53 L C 2.179 179.078 176.870 0.048 0.000 1.085 53 L CA 1.100 55.957 54.840 0.028 0.000 0.755 53 L CB -0.585 41.488 42.059 0.024 0.000 0.904 53 L HN 0.075 nan 8.230 nan 0.000 0.435 54 L N -0.222 121.025 121.223 0.041 0.000 2.046 54 L HA -0.154 4.179 4.340 -0.012 0.000 0.208 54 L C 2.715 179.630 176.870 0.075 0.000 1.077 54 L CA 1.677 56.549 54.840 0.053 0.000 0.747 54 L CB -0.767 41.310 42.059 0.029 0.000 0.896 54 L HN 0.270 nan 8.230 nan 0.000 0.432 55 R N -1.009 119.526 120.500 0.059 0.000 2.091 55 R HA -0.159 4.174 4.340 -0.012 0.000 0.238 55 R C 2.260 178.643 176.300 0.139 0.000 1.136 55 R CA 1.560 57.709 56.100 0.081 0.000 0.959 55 R CB -0.521 29.806 30.300 0.046 0.000 0.856 55 R HN 0.355 nan 8.270 nan 0.000 0.437 56 L N -0.161 121.128 121.223 0.110 0.000 2.093 56 L HA -0.136 4.197 4.340 -0.012 0.000 0.208 56 L C 2.262 179.282 176.870 0.250 0.000 1.085 56 L CA 1.217 56.146 54.840 0.148 0.000 0.755 56 L CB -0.425 41.670 42.059 0.060 0.000 0.904 56 L HN 0.216 nan 8.230 nan 0.000 0.435 57 T N -0.868 113.799 114.554 0.188 0.000 2.821 57 T HA -0.130 4.212 4.350 -0.012 0.000 0.267 57 T C 1.998 176.845 174.700 0.245 0.000 1.046 57 T CA 1.085 63.303 62.100 0.197 0.000 1.139 57 T CB -0.094 68.860 68.868 0.144 0.000 0.871 57 T HN 0.045 nan 8.240 nan 0.000 0.454 58 V N 0.219 120.285 119.914 0.253 0.000 2.343 58 V HA -0.162 3.951 4.120 -0.012 0.000 0.247 58 V C 1.995 178.290 176.094 0.335 0.000 1.051 58 V CA 1.563 64.053 62.300 0.318 0.000 1.036 58 V CB -0.629 31.322 31.823 0.214 0.000 0.654 58 V HN 0.675 nan 8.190 nan 0.000 0.451 59 W N 1.349 122.733 121.300 0.139 0.000 2.335 59 W HA -0.148 4.505 4.660 -0.013 0.000 0.311 59 W C 2.307 178.883 176.519 0.096 0.000 1.213 59 W CA 2.055 59.465 57.345 0.109 0.000 1.274 59 W CB -0.711 28.788 29.460 0.065 0.000 1.148 59 W HN 0.233 nan 8.180 nan 0.000 0.498 60 G N -0.501 108.465 108.800 0.276 0.000 2.418 60 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.217 60 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.217 60 G C 1.376 176.195 174.900 -0.136 0.000 1.158 60 G CA 1.677 46.790 45.100 0.021 0.000 0.771 60 G HN 0.318 nan 8.290 nan 0.000 0.545 61 T N 0.875 115.438 114.554 0.016 0.000 2.746 61 T HA -0.078 4.265 4.350 -0.012 0.000 0.267 61 T C 2.331 176.925 174.700 -0.177 0.000 1.039 61 T CA 1.494 63.586 62.100 -0.013 0.000 1.142 61 T CB -0.142 68.835 68.868 0.182 0.000 0.866 61 T HN 0.352 nan 8.240 nan 0.000 0.444 62 K N 1.254 121.583 120.400 -0.118 0.000 2.026 62 K HA -0.070 4.243 4.320 -0.012 0.000 0.208 62 K C 2.437 178.803 176.600 -0.390 0.000 1.048 62 K CA 1.102 57.268 56.287 -0.201 0.000 0.929 62 K CB -0.250 32.222 32.500 -0.047 0.000 0.713 62 K HN 0.278 nan 8.250 nan 0.000 0.439 63 N N 1.546 119.905 118.700 -0.568 0.000 2.120 63 N HA -0.168 4.564 4.740 -0.012 0.000 0.188 63 N C 1.855 177.127 175.510 -0.396 0.000 1.024 63 N CA 1.175 53.874 53.050 -0.586 0.000 0.852 63 N CB -0.023 37.880 38.487 -0.972 0.000 1.003 63 N HN 0.117 nan 8.380 nan 0.000 0.424 64 L N 0.929 121.940 121.223 -0.353 0.000 2.046 64 L HA -0.159 4.173 4.340 -0.012 0.000 0.208 64 L C 2.883 179.533 176.870 -0.366 0.000 1.077 64 L CA 1.082 55.749 54.840 -0.287 0.000 0.747 64 L CB -0.656 41.273 42.059 -0.217 0.000 0.896 64 L HN 0.267 nan 8.230 nan 0.000 0.432 65 Q N 0.018 119.506 119.800 -0.520 0.000 2.096 65 Q HA -0.204 4.129 4.340 -0.012 0.000 0.204 65 Q C 2.148 177.830 176.000 -0.529 0.000 0.982 65 Q CA 2.450 57.799 55.803 -0.758 0.000 0.850 65 Q CB -0.297 27.654 28.738 -1.313 0.000 0.901 65 Q HN 0.462 nan 8.270 nan 0.000 0.422 66 T N 0.645 114.959 114.554 -0.400 0.000 2.746 66 T HA -0.133 4.209 4.350 -0.012 0.000 0.267 66 T C 1.905 176.463 174.700 -0.236 0.000 1.039 66 T CA 1.565 63.496 62.100 -0.282 0.000 1.142 66 T CB -0.102 68.629 68.868 -0.229 0.000 0.866 66 T HN 0.341 nan 8.240 nan 0.000 0.444 67 R N 0.157 120.518 120.500 -0.232 0.000 2.090 67 R HA 0.057 4.389 4.340 -0.012 0.000 0.228 67 R C 2.495 178.693 176.300 -0.171 0.000 1.110 67 R CA 0.623 56.615 56.100 -0.181 0.000 0.973 67 R CB -0.441 29.761 30.300 -0.163 0.000 0.869 67 R HN 0.211 nan 8.270 nan 0.000 0.440 68 V N 0.405 120.198 119.914 -0.201 0.000 2.358 68 V HA -0.220 3.893 4.120 -0.012 0.000 0.246 68 V C 2.013 178.011 176.094 -0.160 0.000 1.047 68 V CA 2.077 64.278 62.300 -0.165 0.000 1.035 68 V CB -0.437 31.275 31.823 -0.185 0.000 0.658 68 V HN 0.380 nan 8.190 nan 0.000 0.452 69 T N 0.431 114.859 114.554 -0.210 0.000 2.759 69 T HA -0.176 4.167 4.350 -0.012 0.000 0.269 69 T C 2.047 176.666 174.700 -0.135 0.000 1.042 69 T CA 1.617 63.612 62.100 -0.175 0.000 1.140 69 T CB -0.379 68.363 68.868 -0.210 0.000 0.864 69 T HN 0.574 nan 8.240 nan 0.000 0.455 70 A N 0.985 123.724 122.820 -0.135 0.000 1.902 70 A HA -0.016 4.297 4.320 -0.012 0.000 0.217 70 A C 2.248 179.775 177.584 -0.095 0.000 1.181 70 A CA 1.200 53.171 52.037 -0.110 0.000 0.623 70 A CB -0.718 18.212 19.000 -0.118 0.000 0.818 70 A HN 0.520 nan 8.150 nan 0.000 0.443 71 I N -0.395 120.110 120.570 -0.108 0.000 2.179 71 I HA -0.269 3.894 4.170 -0.012 0.000 0.242 71 I C 2.500 178.531 176.117 -0.144 0.000 1.088 71 I CA 1.693 62.940 61.300 -0.088 0.000 1.357 71 I CB -0.426 37.528 38.000 -0.076 0.000 1.051 71 I HN 0.403 nan 8.210 nan 0.000 0.409 72 E N 0.669 120.760 120.200 -0.182 0.000 2.085 72 E HA -0.293 4.050 4.350 -0.012 0.000 0.194 72 E C 2.164 178.482 176.600 -0.470 0.000 0.994 72 E CA 1.312 57.510 56.400 -0.336 0.000 0.801 72 E CB -0.109 29.555 29.700 -0.060 0.000 0.743 72 E HN 0.363 nan 8.360 nan 0.000 0.453 73 K N 0.233 120.489 120.400 -0.240 0.000 2.057 73 K HA -0.214 4.098 4.320 -0.012 0.000 0.206 73 K C 2.197 178.677 176.600 -0.200 0.000 1.050 73 K CA 1.225 57.393 56.287 -0.198 0.000 0.935 73 K CB -0.217 32.221 32.500 -0.102 0.000 0.715 73 K HN 0.108 nan 8.250 nan 0.000 0.439 74 Y N 1.536 121.678 120.300 -0.262 0.000 2.181 74 Y HA -0.194 4.349 4.550 -0.012 0.000 0.288 74 Y C 1.719 177.454 175.900 -0.275 0.000 1.146 74 Y CA 1.601 59.569 58.100 -0.221 0.000 1.164 74 Y CB -0.153 38.204 38.460 -0.172 0.000 0.982 74 Y HN 0.017 nan 8.280 nan 0.000 0.515 75 L N 0.169 121.155 121.223 -0.396 0.000 2.056 75 L HA -0.213 4.120 4.340 -0.012 0.000 0.207 75 L C 2.609 179.123 176.870 -0.593 0.000 1.078 75 L CA 1.827 56.345 54.840 -0.538 0.000 0.749 75 L CB -0.591 41.100 42.059 -0.614 0.000 0.901 75 L HN 0.150 nan 8.230 nan 0.000 0.433 76 K N 0.209 120.093 120.400 -0.861 0.000 2.026 76 K HA -0.213 4.100 4.320 -0.012 0.000 0.208 76 K C 1.699 178.149 176.600 -0.251 0.000 1.048 76 K CA 1.863 57.829 56.287 -0.534 0.000 0.929 76 K CB 0.008 32.187 32.500 -0.535 0.000 0.713 76 K HN 0.204 nan 8.250 nan 0.000 0.439 77 D N 0.509 120.741 120.400 -0.280 0.000 2.117 77 D HA -0.163 4.469 4.640 -0.012 0.000 0.197 77 D C 2.139 178.312 176.300 -0.211 0.000 0.987 77 D CA 0.970 54.846 54.000 -0.205 0.000 0.829 77 D CB -0.105 40.578 40.800 -0.196 0.000 0.961 77 D HN 0.251 nan 8.370 nan 0.000 0.460 78 Q N 0.288 119.889 119.800 -0.331 0.000 2.084 78 Q HA -0.037 4.296 4.340 -0.012 0.000 0.202 78 Q C 2.218 178.141 176.000 -0.129 0.000 0.978 78 Q CA 1.158 56.784 55.803 -0.295 0.000 0.844 78 Q CB -0.461 27.996 28.738 -0.468 0.000 0.898 78 Q HN 0.265 nan 8.270 nan 0.000 0.426 79 A N 0.999 123.761 122.820 -0.096 0.000 1.902 79 A HA -0.225 4.088 4.320 -0.012 0.000 0.217 79 A C 2.092 179.700 177.584 0.041 0.000 1.181 79 A CA 1.546 53.590 52.037 0.013 0.000 0.623 79 A CB -0.450 18.608 19.000 0.097 0.000 0.818 79 A HN 0.400 nan 8.150 nan 0.000 0.443 80 Q N -1.233 118.582 119.800 0.025 0.000 2.083 80 Q HA -0.083 4.250 4.340 -0.012 0.000 0.198 80 Q C 2.080 178.139 176.000 0.098 0.000 0.969 80 Q CA 1.241 57.083 55.803 0.066 0.000 0.838 80 Q CB -0.292 28.465 28.738 0.033 0.000 0.900 80 Q HN 0.554 nan 8.270 nan 0.000 0.436 81 L N 1.574 122.818 121.223 0.035 0.000 2.046 81 L HA -0.180 4.153 4.340 -0.012 0.000 0.208 81 L C 1.887 178.859 176.870 0.169 0.000 1.077 81 L CA 1.748 56.631 54.840 0.071 0.000 0.747 81 L CB -0.719 41.327 42.059 -0.021 0.000 0.896 81 L HN 0.255 nan 8.230 nan 0.000 0.432 82 N N -0.586 118.171 118.700 0.095 0.000 2.188 82 N HA -0.172 4.560 4.740 -0.012 0.000 0.184 82 N C 1.773 177.354 175.510 0.119 0.000 1.018 82 N CA 1.136 54.246 53.050 0.100 0.000 0.858 82 N CB 0.113 38.627 38.487 0.047 0.000 0.989 82 N HN 0.489 nan 8.380 nan 0.000 0.426 83 A N 0.362 123.257 122.820 0.124 0.000 1.902 83 A HA -0.185 4.128 4.320 -0.012 0.000 0.217 83 A C 1.993 179.671 177.584 0.155 0.000 1.181 83 A CA 1.208 53.310 52.037 0.110 0.000 0.623 83 A CB -1.329 17.737 19.000 0.111 0.000 0.818 83 A HN 0.668 nan 8.150 nan 0.000 0.443 84 W N 0.532 121.873 121.300 0.069 0.000 2.355 84 W HA -0.068 4.585 4.660 -0.012 0.000 0.309 84 W C 2.273 178.899 176.519 0.177 0.000 1.206 84 W CA 2.164 59.606 57.345 0.161 0.000 1.284 84 W CB -0.432 29.117 29.460 0.150 0.000 1.145 84 W HN 0.267 nan 8.180 nan 0.000 0.502 85 G N -0.096 108.927 108.800 0.371 0.000 2.408 85 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.217 85 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.217 85 G C 1.572 176.448 174.900 -0.040 0.000 1.150 85 G CA 1.176 46.368 45.100 0.154 0.000 0.776 85 G HN 0.448 nan 8.290 nan 0.000 0.542 86 A N 0.970 123.774 122.820 -0.026 0.000 2.024 86 A HA 0.270 4.583 4.320 -0.012 0.000 0.220 86 A C 2.702 180.161 177.584 -0.208 0.000 1.164 86 A CA 2.169 54.155 52.037 -0.085 0.000 0.643 86 A CB -0.498 18.473 19.000 -0.048 0.000 0.806 86 A HN 0.703 nan 8.150 nan 0.000 0.451 87 A N -1.849 120.761 122.820 -0.350 0.000 1.930 87 A HA 0.292 4.605 4.320 -0.012 0.000 0.215 87 A C 1.678 178.716 177.584 -0.910 0.000 1.176 87 A CA 1.361 52.980 52.037 -0.696 0.000 0.632 87 A CB -0.301 18.135 19.000 -0.940 0.000 0.819 87 A HN 0.515 nan 8.150 nan 0.000 0.445 88 F N -3.291 116.384 119.950 -0.458 0.000 2.699 88 F HA 0.351 4.871 4.527 -0.012 0.000 0.295 88 F C 0.904 176.499 175.800 -0.342 0.000 1.052 88 F CA -0.050 57.668 58.000 -0.471 0.000 1.239 88 F CB 0.406 38.956 39.000 -0.751 0.000 1.018 88 F HN -0.046 nan 8.300 nan 0.000 0.627 89 R N 1.201 121.615 120.500 -0.144 0.000 3.532 89 R HA -0.179 4.153 4.340 -0.012 0.000 0.284 89 R C -0.036 176.277 176.300 0.022 0.000 1.140 89 R CA 0.168 56.247 56.100 -0.035 0.000 0.768 89 R CB -1.759 28.523 30.300 -0.029 0.000 1.252 89 R HN 0.258 nan 8.270 nan 0.000 0.454 90 Q N 1.529 121.354 119.800 0.042 0.000 2.842 90 Q HA 0.190 4.523 4.340 -0.012 0.000 0.323 90 Q C 0.165 176.337 176.000 0.287 0.000 1.111 90 Q CA -0.156 55.735 55.803 0.148 0.000 1.047 90 Q CB 0.661 29.468 28.738 0.115 0.000 1.280 90 Q HN 0.204 nan 8.270 nan 0.000 0.475 95 T N 2.646 117.216 114.554 0.026 0.000 2.824 95 T HA 0.668 5.011 4.350 -0.012 0.000 0.280 95 T C 0.040 174.766 174.700 0.044 0.000 0.995 95 T CA -0.488 61.634 62.100 0.036 0.000 1.009 95 T CB 2.167 71.057 68.868 0.037 0.000 0.955 95 T HN 0.204 nan 8.240 nan 0.000 0.452 96 V N 5.606 125.552 119.914 0.053 0.000 2.479 96 V HA 0.144 4.256 4.120 -0.012 0.000 0.281 96 V C -1.847 174.298 176.094 0.085 0.000 1.031 96 V CA -1.359 60.975 62.300 0.056 0.000 1.038 96 V CB -0.080 31.778 31.823 0.058 0.000 0.981 96 V HN 0.744 nan 8.190 nan 0.000 0.478 97 P HA -0.085 nan 4.420 nan 0.000 0.262 97 P C -0.117 177.267 177.300 0.140 0.000 1.182 97 P CA -0.054 63.107 63.100 0.102 0.000 0.761 97 P CB 0.365 32.101 31.700 0.059 0.000 0.795 98 W N 7.301 128.603 121.300 0.003 0.000 2.381 98 W HA 0.051 4.704 4.660 -0.012 0.000 0.321 98 W C -1.568 174.959 176.519 0.013 0.000 1.407 98 W CA -1.573 55.775 57.345 0.005 0.000 1.274 98 W CB 0.641 30.101 29.460 -0.001 0.000 1.310 98 W HN 0.475 nan 8.180 nan 0.000 0.551 99 P HA -0.072 nan 4.420 nan 0.000 0.231 99 P C 0.106 177.230 177.300 -0.293 0.000 1.168 99 P CA 0.587 63.491 63.100 -0.326 0.000 0.779 99 P CB 0.201 31.689 31.700 -0.354 0.000 0.844 100 N N 0.986 119.401 118.700 -0.475 0.000 2.416 100 N HA 0.204 4.937 4.740 -0.012 0.000 0.246 100 N C 0.371 175.890 175.510 0.014 0.000 1.260 100 N CA 0.052 52.999 53.050 -0.171 0.000 0.897 100 N CB 0.108 38.569 38.487 -0.044 0.000 1.110 100 N HN 0.068 nan 8.380 nan 0.000 0.439 101 A N 0.896 123.749 122.820 0.055 0.000 2.483 101 A HA 0.055 4.368 4.320 -0.012 0.000 0.238 101 A C 1.600 179.257 177.584 0.120 0.000 1.070 101 A CA -0.048 52.036 52.037 0.078 0.000 0.770 101 A CB -0.006 19.038 19.000 0.073 0.000 1.008 101 A HN 0.673 nan 8.150 nan 0.000 0.497 102 S N 0.476 116.235 115.700 0.098 0.000 2.381 102 S HA -0.249 4.213 4.470 -0.012 0.000 0.230 102 S C 1.958 176.625 174.600 0.111 0.000 1.052 102 S CA 2.483 60.743 58.200 0.100 0.000 1.068 102 S CB -0.752 62.489 63.200 0.068 0.000 0.918 102 S HN 1.477 nan 8.310 nan 0.000 0.448 103 L N 0.495 121.780 121.223 0.105 0.000 2.599 103 L HA 0.209 4.542 4.340 -0.012 0.000 0.230 103 L C 2.406 179.401 176.870 0.209 0.000 1.141 103 L CA 1.773 56.685 54.840 0.120 0.000 0.877 103 L CB -2.128 39.971 42.059 0.066 0.000 1.009 103 L HN 0.485 nan 8.230 nan 0.000 0.447 104 T N 0.228 114.928 114.554 0.243 0.000 2.720 104 T HA -0.112 4.230 4.350 -0.012 0.000 0.268 104 T C 0.284 175.138 174.700 0.256 0.000 1.037 104 T CA 1.817 64.111 62.100 0.324 0.000 1.144 104 T CB -0.943 68.084 68.868 0.266 0.000 0.864 104 T HN 0.622 nan 8.240 nan 0.000 0.444 105 P HA -0.043 nan 4.420 nan 0.000 0.216 105 P C 1.443 178.824 177.300 0.136 0.000 1.153 105 P CA 1.123 64.299 63.100 0.126 0.000 0.848 105 P CB -0.024 31.728 31.700 0.087 0.000 0.787 106 K N -1.415 119.080 120.400 0.159 0.000 2.057 106 K HA -0.191 4.122 4.320 -0.012 0.000 0.207 106 K C 2.042 178.793 176.600 0.252 0.000 1.049 106 K CA 1.356 57.741 56.287 0.164 0.000 0.931 106 K CB -0.685 31.898 32.500 0.139 0.000 0.714 106 K HN 0.010 nan 8.250 nan 0.000 0.440 107 W N 2.665 124.004 121.300 0.066 0.000 2.358 107 W HA -0.173 4.479 4.660 -0.012 0.000 0.303 107 W C 1.798 178.380 176.519 0.105 0.000 1.208 107 W CA 1.643 59.031 57.345 0.072 0.000 1.274 107 W CB -0.935 28.562 29.460 0.062 0.000 1.138 107 W HN 0.216 nan 8.180 nan 0.000 0.515 108 N N 0.476 119.216 118.700 0.065 0.000 2.069 108 N HA -0.280 4.453 4.740 -0.012 0.000 0.191 108 N C 1.595 177.193 175.510 0.147 0.000 1.031 108 N CA 1.880 54.928 53.050 -0.003 0.000 0.852 108 N CB -0.711 37.780 38.487 0.008 0.000 1.018 108 N HN 0.247 nan 8.380 nan 0.000 0.423 109 N N 0.791 119.567 118.700 0.127 0.000 2.084 109 N HA -0.149 4.583 4.740 -0.012 0.000 0.190 109 N C 1.523 177.138 175.510 0.174 0.000 1.030 109 N CA 1.565 54.694 53.050 0.133 0.000 0.849 109 N CB -0.076 38.466 38.487 0.092 0.000 1.012 109 N HN 0.305 nan 8.380 nan 0.000 0.423 110 E N -1.169 119.136 120.200 0.175 0.000 2.072 110 E HA -0.103 4.239 4.350 -0.012 0.000 0.191 110 E C 1.747 178.442 176.600 0.158 0.000 0.985 110 E CA 1.577 58.080 56.400 0.172 0.000 0.801 110 E CB -0.095 29.723 29.700 0.197 0.000 0.750 110 E HN 0.385 nan 8.360 nan 0.000 0.452 111 T N -0.321 114.307 114.554 0.123 0.000 2.746 111 T HA -0.172 4.171 4.350 -0.012 0.000 0.267 111 T C 1.147 175.839 174.700 -0.013 0.000 1.039 111 T CA 1.234 63.337 62.100 0.006 0.000 1.142 111 T CB -0.334 68.419 68.868 -0.191 0.000 0.866 111 T HN 0.335 nan 8.240 nan 0.000 0.444 112 W N 1.625 122.926 121.300 0.003 0.000 2.518 112 W HA 0.099 4.751 4.660 -0.013 0.000 0.273 112 W C 2.627 179.244 176.519 0.164 0.000 1.247 112 W CA 0.033 57.407 57.345 0.047 0.000 1.288 112 W CB -0.202 29.203 29.460 -0.092 0.000 1.107 112 W HN 0.260 nan 8.180 nan 0.000 0.586 113 Q N 0.128 120.106 119.800 0.297 0.000 2.124 113 Q HA -0.237 4.096 4.340 -0.012 0.000 0.202 113 Q C 1.907 178.019 176.000 0.185 0.000 0.977 113 Q CA 1.696 57.632 55.803 0.222 0.000 0.850 113 Q CB -0.219 28.612 28.738 0.155 0.000 0.901 113 Q HN 0.270 nan 8.270 nan 0.000 0.429 114 E N 0.226 120.517 120.200 0.152 0.000 2.072 114 E HA -0.191 4.151 4.350 -0.012 0.000 0.191 114 E C 1.509 178.174 176.600 0.108 0.000 0.985 114 E CA 1.201 57.662 56.400 0.101 0.000 0.801 114 E CB -0.439 29.303 29.700 0.070 0.000 0.750 114 E HN 0.396 nan 8.360 nan 0.000 0.452 115 W N 1.516 122.760 121.300 -0.093 0.000 2.318 115 W HA -0.260 4.394 4.660 -0.011 0.000 0.313 115 W C 2.178 178.683 176.519 -0.023 0.000 1.221 115 W CA 2.396 59.656 57.345 -0.142 0.000 1.266 115 W CB -0.316 28.916 29.460 -0.380 0.000 1.150 115 W HN 0.221 nan 8.180 nan 0.000 0.496 116 E N 0.223 120.614 120.200 0.318 0.000 2.077 116 E HA -0.258 4.085 4.350 -0.012 0.000 0.193 116 E C 2.365 178.962 176.600 -0.005 0.000 0.989 116 E CA 1.867 58.369 56.400 0.170 0.000 0.800 116 E CB -0.480 29.414 29.700 0.323 0.000 0.746 116 E HN 0.244 nan 8.360 nan 0.000 0.452 117 R N 0.304 120.826 120.500 0.038 0.000 2.091 117 R HA -0.165 4.167 4.340 -0.012 0.000 0.238 117 R C 2.104 178.401 176.300 -0.004 0.000 1.136 117 R CA 1.919 58.034 56.100 0.024 0.000 0.959 117 R CB -0.046 30.274 30.300 0.034 0.000 0.856 117 R HN 0.087 nan 8.270 nan 0.000 0.437 118 K N -0.371 119.991 120.400 -0.065 0.000 2.025 118 K HA -0.080 4.233 4.320 -0.012 0.000 0.207 118 K C 2.044 178.567 176.600 -0.128 0.000 1.049 118 K CA 1.426 57.669 56.287 -0.074 0.000 0.933 118 K CB -0.099 32.326 32.500 -0.125 0.000 0.714 118 K HN 0.017 nan 8.250 nan 0.000 0.438 119 V N 2.281 121.983 119.914 -0.353 0.000 2.332 119 V HA -0.267 3.846 4.120 -0.012 0.000 0.248 119 V C 1.569 177.548 176.094 -0.191 0.000 1.055 119 V CA 1.972 64.032 62.300 -0.400 0.000 1.038 119 V CB -0.445 30.925 31.823 -0.754 0.000 0.651 119 V HN 0.296 nan 8.190 nan 0.000 0.450 120 D N -0.617 119.715 120.400 -0.114 0.000 2.117 120 D HA -0.176 4.457 4.640 -0.012 0.000 0.197 120 D C 1.847 178.138 176.300 -0.014 0.000 0.987 120 D CA 1.230 55.207 54.000 -0.039 0.000 0.829 120 D CB -0.356 40.450 40.800 0.009 0.000 0.961 120 D HN 0.467 nan 8.370 nan 0.000 0.460 121 F N 1.371 121.272 119.950 -0.081 0.000 2.095 121 F HA -0.153 4.366 4.527 -0.013 0.000 0.298 121 F C 2.058 177.820 175.800 -0.063 0.000 1.104 121 F CA 1.244 59.207 58.000 -0.062 0.000 1.232 121 F CB -0.430 38.534 39.000 -0.060 0.000 0.987 121 F HN -0.108 nan 8.300 nan 0.000 0.475 122 L N 0.068 121.160 121.223 -0.218 0.000 2.083 122 L HA -0.199 4.134 4.340 -0.012 0.000 0.209 122 L C 2.442 179.140 176.870 -0.287 0.000 1.083 122 L CA 1.662 56.320 54.840 -0.303 0.000 0.752 122 L CB -0.756 41.232 42.059 -0.118 0.000 0.899 122 L HN 0.202 nan 8.230 nan 0.000 0.433 123 E N -0.263 119.816 120.200 -0.202 0.000 2.077 123 E HA -0.270 4.073 4.350 -0.012 0.000 0.193 123 E C 2.045 178.540 176.600 -0.174 0.000 0.989 123 E CA 1.205 57.517 56.400 -0.148 0.000 0.800 123 E CB 0.048 29.694 29.700 -0.090 0.000 0.746 123 E HN 0.333 nan 8.360 nan 0.000 0.452 124 E N 1.107 121.175 120.200 -0.219 0.000 2.072 124 E HA -0.200 4.143 4.350 -0.012 0.000 0.191 124 E C 1.730 178.170 176.600 -0.265 0.000 0.985 124 E CA 1.395 57.675 56.400 -0.201 0.000 0.801 124 E CB -0.118 29.480 29.700 -0.170 0.000 0.750 124 E HN 0.082 nan 8.360 nan 0.000 0.452 125 N N -0.371 118.045 118.700 -0.474 0.000 2.142 125 N HA -0.062 4.670 4.740 -0.012 0.000 0.186 125 N C 1.656 177.021 175.510 -0.241 0.000 1.023 125 N CA 1.486 54.270 53.050 -0.443 0.000 0.852 125 N CB -0.112 37.902 38.487 -0.788 0.000 0.998 125 N HN 0.215 nan 8.380 nan 0.000 0.424 126 I N -0.299 120.140 120.570 -0.219 0.000 2.286 126 I HA -0.223 3.940 4.170 -0.012 0.000 0.248 126 I C 1.871 177.930 176.117 -0.098 0.000 1.115 126 I CA 1.038 62.261 61.300 -0.128 0.000 1.392 126 I CB -0.518 37.419 38.000 -0.105 0.000 1.065 126 I HN 0.174 nan 8.210 nan 0.000 0.418 127 T N 0.746 115.238 114.554 -0.102 0.000 2.746 127 T HA -0.174 4.169 4.350 -0.012 0.000 0.267 127 T C 2.061 176.723 174.700 -0.064 0.000 1.039 127 T CA 1.509 63.566 62.100 -0.071 0.000 1.142 127 T CB -0.287 68.540 68.868 -0.068 0.000 0.866 127 T HN 0.490 nan 8.240 nan 0.000 0.444 128 A N 0.978 123.750 122.820 -0.080 0.000 1.930 128 A HA 0.057 4.370 4.320 -0.012 0.000 0.217 128 A C 2.266 179.821 177.584 -0.049 0.000 1.175 128 A CA 1.081 53.082 52.037 -0.060 0.000 0.627 128 A CB -0.721 18.240 19.000 -0.066 0.000 0.815 128 A HN 0.481 nan 8.150 nan 0.000 0.443 129 L N -0.827 120.361 121.223 -0.058 0.000 2.156 129 L HA -0.106 4.226 4.340 -0.012 0.000 0.208 129 L C 2.442 179.292 176.870 -0.033 0.000 1.095 129 L CA 0.670 55.486 54.840 -0.041 0.000 0.770 129 L CB -0.401 41.631 42.059 -0.045 0.000 0.914 129 L HN 0.365 nan 8.230 nan 0.000 0.439 130 L N -0.473 120.728 121.223 -0.036 0.000 2.056 130 L HA -0.191 4.142 4.340 -0.012 0.000 0.207 130 L C 2.602 179.458 176.870 -0.024 0.000 1.078 130 L CA 0.924 55.747 54.840 -0.028 0.000 0.749 130 L CB -0.342 41.699 42.059 -0.029 0.000 0.901 130 L HN 0.216 nan 8.230 nan 0.000 0.433 131 E N 0.802 120.986 120.200 -0.026 0.000 2.077 131 E HA -0.235 4.108 4.350 -0.012 0.000 0.193 131 E C 1.942 178.530 176.600 -0.019 0.000 0.989 131 E CA 1.501 57.888 56.400 -0.022 0.000 0.800 131 E CB 0.004 29.690 29.700 -0.023 0.000 0.746 131 E HN 0.424 nan 8.360 nan 0.000 0.452 132 E N -0.046 120.142 120.200 -0.020 0.000 2.077 132 E HA -0.191 4.152 4.350 -0.012 0.000 0.193 132 E C 2.057 178.650 176.600 -0.013 0.000 0.989 132 E CA 1.060 57.451 56.400 -0.016 0.000 0.800 132 E CB -0.256 29.434 29.700 -0.015 0.000 0.746 132 E HN 0.400 nan 8.360 nan 0.000 0.452 133 A N 1.178 123.990 122.820 -0.013 0.000 1.933 133 A HA -0.272 4.040 4.320 -0.012 0.000 0.218 133 A C 2.170 179.749 177.584 -0.007 0.000 1.175 133 A CA 1.754 53.785 52.037 -0.009 0.000 0.628 133 A CB -0.448 18.546 19.000 -0.010 0.000 0.814 133 A HN 0.147 nan 8.150 nan 0.000 0.444 134 Q N 0.239 120.033 119.800 -0.009 0.000 2.079 134 Q HA -0.081 4.252 4.340 -0.012 0.000 0.200 134 Q C 1.718 177.715 176.000 -0.006 0.000 0.974 134 Q CA 1.899 57.698 55.803 -0.007 0.000 0.840 134 Q CB -0.498 28.234 28.738 -0.009 0.000 0.898 134 Q HN 0.682 nan 8.270 nan 0.000 0.430 135 I N 0.134 120.698 120.570 -0.010 0.000 2.226 135 I HA -0.274 3.889 4.170 -0.012 0.000 0.245 135 I C 2.367 178.479 176.117 -0.010 0.000 1.100 135 I CA 1.506 62.798 61.300 -0.014 0.000 1.374 135 I CB -0.282 37.706 38.000 -0.019 0.000 1.057 135 I HN 0.318 nan 8.210 nan 0.000 0.413 136 Q N 0.742 120.539 119.800 -0.006 0.000 2.172 136 Q HA -0.242 4.090 4.340 -0.012 0.000 0.200 136 Q C 2.026 178.031 176.000 0.009 0.000 0.964 136 Q CA 1.421 57.224 55.803 0.000 0.000 0.855 136 Q CB -0.126 28.612 28.738 0.000 0.000 0.918 136 Q HN 0.340 nan 8.270 nan 0.000 0.444 137 Q N 0.655 120.460 119.800 0.008 0.000 2.061 137 Q HA -0.184 4.149 4.340 -0.012 0.000 0.204 137 Q C 1.579 177.593 176.000 0.024 0.000 0.984 137 Q CA 2.231 58.042 55.803 0.014 0.000 0.846 137 Q CB -0.081 28.662 28.738 0.009 0.000 0.902 137 Q HN 0.590 nan 8.270 nan 0.000 0.421 138 E N -0.212 120.000 120.200 0.020 0.000 2.077 138 E HA -0.181 4.162 4.350 -0.012 0.000 0.193 138 E C 2.002 178.636 176.600 0.057 0.000 0.989 138 E CA 1.167 57.587 56.400 0.033 0.000 0.800 138 E CB -0.049 29.659 29.700 0.014 0.000 0.746 138 E HN 0.318 nan 8.360 nan 0.000 0.452 139 K N 0.609 121.028 120.400 0.031 0.000 2.057 139 K HA -0.106 4.207 4.320 -0.012 0.000 0.207 139 K C 1.931 178.595 176.600 0.107 0.000 1.049 139 K CA 1.127 57.441 56.287 0.046 0.000 0.931 139 K CB -0.049 32.455 32.500 0.007 0.000 0.714 139 K HN 0.011 nan 8.250 nan 0.000 0.440 140 N N 0.978 119.718 118.700 0.068 0.000 2.120 140 N HA -0.173 4.560 4.740 -0.012 0.000 0.188 140 N C 1.704 177.256 175.510 0.070 0.000 1.024 140 N CA 1.249 54.335 53.050 0.061 0.000 0.852 140 N CB -0.207 38.301 38.487 0.035 0.000 1.003 140 N HN 0.101 nan 8.380 nan 0.000 0.424 141 M N -0.176 119.468 119.600 0.073 0.000 2.117 141 M HA -0.131 4.342 4.480 -0.012 0.000 0.262 141 M C 1.940 178.288 176.300 0.080 0.000 1.065 141 M CA 1.292 56.629 55.300 0.062 0.000 1.114 141 M CB -0.749 31.883 32.600 0.053 0.000 1.361 141 M HN 0.238 nan 8.290 nan 0.000 0.408 142 Y N 0.836 121.134 120.300 -0.002 0.000 2.128 142 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 142 Y C 2.031 177.930 175.900 -0.002 0.000 1.154 142 Y CA 2.263 60.362 58.100 -0.002 0.000 1.149 142 Y CB -0.204 38.255 38.460 -0.002 0.000 0.976 142 Y HN 0.285 nan 8.280 nan 0.000 0.505 143 E N 0.173 120.446 120.200 0.121 0.000 2.106 143 E HA -0.190 4.153 4.350 -0.012 0.000 0.192 143 E C 2.203 178.779 176.600 -0.039 0.000 0.984 143 E CA 1.171 57.590 56.400 0.032 0.000 0.806 143 E CB -0.709 29.046 29.700 0.091 0.000 0.750 143 E HN 0.535 nan 8.360 nan 0.000 0.458 144 L N 1.397 122.609 121.223 -0.018 0.000 2.046 144 L HA -0.210 4.122 4.340 -0.012 0.000 0.208 144 L C 2.127 178.960 176.870 -0.062 0.000 1.077 144 L CA 1.764 56.587 54.840 -0.028 0.000 0.747 144 L CB -0.281 41.773 42.059 -0.008 0.000 0.896 144 L HN 0.037 nan 8.230 nan 0.000 0.432 145 Q N -0.413 119.329 119.800 -0.096 0.000 2.291 145 Q HA -0.192 4.140 4.340 -0.012 0.000 0.205 145 Q C 1.904 177.810 176.000 -0.157 0.000 0.970 145 Q CA 1.671 57.403 55.803 -0.119 0.000 0.876 145 Q CB -0.044 28.615 28.738 -0.131 0.000 0.935 145 Q HN 0.686 nan 8.270 nan 0.000 0.455 146 K N 0.195 120.467 120.400 -0.214 0.000 2.262 146 K HA -0.006 4.307 4.320 -0.012 0.000 0.200 146 K C 1.954 178.491 176.600 -0.106 0.000 1.049 146 K CA 0.521 56.692 56.287 -0.194 0.000 0.979 146 K CB -0.132 32.198 32.500 -0.283 0.000 0.773 146 K HN 0.124 nan 8.250 nan 0.000 0.474 147 L N 2.316 123.490 121.223 -0.081 0.000 2.109 147 L HA -0.039 4.294 4.340 -0.012 0.000 0.207 147 L C 1.495 178.340 176.870 -0.041 0.000 1.086 147 L CA 1.679 56.490 54.840 -0.047 0.000 0.760 147 L CB -0.621 41.420 42.059 -0.031 0.000 0.910 147 L HN 0.285 nan 8.230 nan 0.000 0.437 148 N N -1.175 117.499 118.700 -0.045 0.000 2.461 148 N HA 0.028 4.761 4.740 -0.012 0.000 0.188 148 N C 0.252 175.740 175.510 -0.038 0.000 1.134 148 N CA 0.387 53.416 53.050 -0.035 0.000 0.878 148 N CB 0.099 38.567 38.487 -0.031 0.000 0.972 148 N HN 0.364 nan 8.380 nan 0.000 0.456 149 S N 0.000 115.671 115.700 -0.049 0.000 2.498 149 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 149 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 149 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517