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 2pqu_1_A DATA FIRST_RESID 10 DATA SEQUENCE KNVTLTIRLL XHGKEVGSII GKKGESVKKX REESGARINI SEGNCPERII DATA SEQUENCE TLAGPTNAIF KAFAXIIDKL EE 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 10 K HA 0.000 nan 4.320 nan 0.000 0.000 10 K C 0.000 176.597 176.600 -0.005 0.000 0.000 10 K CA 0.000 56.283 56.287 -0.006 0.000 0.000 10 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 11 N N 2.279 120.976 118.700 -0.004 0.000 2.412 11 N HA -0.053 4.687 4.740 -0.000 0.000 0.254 11 N C 0.710 176.219 175.510 -0.002 0.000 1.232 11 N CA -0.194 52.855 53.050 -0.002 0.000 0.880 11 N CB 1.530 40.016 38.487 -0.001 0.000 1.076 11 N HN 0.240 nan 8.380 nan 0.000 0.458 12 V N 1.244 121.158 119.914 -0.000 0.000 3.590 12 V HA 0.014 4.134 4.120 -0.000 0.000 0.265 12 V C 0.296 176.394 176.094 0.005 0.000 1.239 12 V CA 0.954 63.255 62.300 0.001 0.000 1.117 12 V CB -0.325 31.499 31.823 0.001 0.000 0.818 12 V HN 0.920 nan 8.190 nan 0.000 0.451 13 T N -0.581 113.976 114.554 0.006 0.000 2.829 13 T HA 0.742 5.091 4.350 -0.000 0.000 0.280 13 T C -0.884 173.821 174.700 0.007 0.000 0.999 13 T CA -0.523 61.582 62.100 0.009 0.000 0.983 13 T CB 2.260 71.133 68.868 0.009 0.000 0.968 13 T HN 0.068 nan 8.240 nan 0.000 0.446 14 L N 1.458 122.687 121.223 0.010 0.000 2.309 14 L HA 0.766 5.106 4.340 -0.000 0.000 0.261 14 L C -0.072 176.805 176.870 0.010 0.000 1.021 14 L CA -0.862 53.982 54.840 0.007 0.000 0.823 14 L CB 2.747 44.809 42.059 0.006 0.000 1.366 14 L HN 0.750 nan 8.230 nan 0.000 0.423 15 T N 2.338 116.896 114.554 0.007 0.000 2.841 15 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 15 T C -0.814 173.890 174.700 0.005 0.000 0.991 15 T CA -0.333 61.772 62.100 0.009 0.000 0.966 15 T CB 1.369 70.242 68.868 0.008 0.000 0.962 15 T HN 0.117 nan 8.240 nan 0.000 0.438 16 I N 3.056 123.631 120.570 0.009 0.000 2.465 16 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 16 I C 0.088 176.217 176.117 0.019 0.000 1.014 16 I CA -1.027 60.276 61.300 0.004 0.000 1.093 16 I CB 1.952 39.947 38.000 -0.009 0.000 1.267 16 I HN 0.482 nan 8.210 nan 0.000 0.431 17 R N 5.510 126.021 120.500 0.018 0.000 2.514 17 R HA 0.766 5.106 4.340 -0.000 0.000 0.301 17 R C -0.983 175.341 176.300 0.041 0.000 0.962 17 R CA -0.512 55.605 56.100 0.028 0.000 0.882 17 R CB 1.992 32.304 30.300 0.020 0.000 1.143 17 R HN 0.455 nan 8.270 nan 0.000 0.452 18 L N 3.574 124.831 121.223 0.056 0.000 2.322 18 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 18 L C -0.265 176.637 176.870 0.053 0.000 1.014 18 L CA -0.704 54.180 54.840 0.073 0.000 0.815 18 L CB 1.209 43.331 42.059 0.105 0.000 1.247 18 L HN 0.372 nan 8.230 nan 0.000 0.421 22 G N 0.804 109.662 108.800 0.096 0.000 2.448 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 22 G C 1.430 176.356 174.900 0.042 0.000 1.127 22 G CA 1.059 46.188 45.100 0.049 0.000 0.766 22 G HN 0.584 nan 8.290 nan 0.000 0.552 23 K N 0.522 120.953 120.400 0.052 0.000 2.155 23 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 23 K C 1.939 178.547 176.600 0.013 0.000 1.052 23 K CA 1.278 57.580 56.287 0.025 0.000 0.948 23 K CB -0.229 32.281 32.500 0.017 0.000 0.728 23 K HN 0.315 nan 8.250 nan 0.000 0.448 24 E N 1.253 121.467 120.200 0.023 0.000 2.072 24 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 24 E C 2.150 178.752 176.600 0.003 0.000 0.985 24 E CA 1.175 57.577 56.400 0.004 0.000 0.801 24 E CB -0.083 29.625 29.700 0.013 0.000 0.750 24 E HN 0.077 nan 8.360 nan 0.000 0.452 25 V N 1.135 121.059 119.914 0.017 0.000 2.343 25 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 25 V C 2.384 178.479 176.094 0.002 0.000 1.051 25 V CA 2.001 64.307 62.300 0.009 0.000 1.036 25 V CB -1.146 30.685 31.823 0.014 0.000 0.654 25 V HN 0.440 nan 8.190 nan 0.000 0.451 26 G N 0.468 109.270 108.800 0.004 0.000 2.574 26 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.220 26 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.220 26 G C 1.863 176.759 174.900 -0.007 0.000 1.173 26 G CA 1.897 46.996 45.100 -0.001 0.000 0.772 26 G HN 0.681 nan 8.290 nan 0.000 0.585 27 S N 0.186 115.879 115.700 -0.012 0.000 2.406 27 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 27 S C 2.348 176.934 174.600 -0.022 0.000 1.020 27 S CA 0.935 59.124 58.200 -0.018 0.000 0.965 27 S CB -0.249 62.937 63.200 -0.025 0.000 0.798 27 S HN 0.381 nan 8.310 nan 0.000 0.488 28 I N 1.464 122.021 120.570 -0.022 0.000 2.202 28 I HA -0.127 4.043 4.170 -0.000 0.000 0.242 28 I C 2.445 178.552 176.117 -0.017 0.000 1.091 28 I CA 1.359 62.644 61.300 -0.024 0.000 1.368 28 I CB -0.388 37.597 38.000 -0.025 0.000 1.058 28 I HN 0.285 nan 8.210 nan 0.000 0.410 29 I N 0.263 120.827 120.570 -0.011 0.000 2.113 29 I HA -0.120 4.050 4.170 -0.000 0.000 0.238 29 I C 1.381 177.493 176.117 -0.008 0.000 1.070 29 I CA 1.136 62.431 61.300 -0.007 0.000 1.332 29 I CB -1.029 36.969 38.000 -0.004 0.000 1.044 29 I HN 0.469 nan 8.210 nan 0.000 0.402 30 G N 0.928 109.722 108.800 -0.009 0.000 2.796 30 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.571 30 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.571 30 G C -0.450 174.446 174.900 -0.007 0.000 1.370 30 G CA -0.709 44.385 45.100 -0.009 0.000 0.856 30 G HN 0.264 nan 8.290 nan 0.000 0.538 31 K N 0.987 121.383 120.400 -0.007 0.000 2.379 31 K HA 0.338 4.658 4.320 -0.000 0.000 0.284 31 K C 0.816 177.414 176.600 -0.004 0.000 1.044 31 K CA 0.457 56.741 56.287 -0.005 0.000 0.974 31 K CB 0.355 32.852 32.500 -0.005 0.000 0.962 31 K HN 0.663 nan 8.250 nan 0.000 0.474 32 K N 1.388 121.786 120.400 -0.003 0.000 3.069 32 K HA -0.247 4.073 4.320 -0.000 0.000 0.267 32 K C 0.574 177.173 176.600 -0.002 0.000 1.082 32 K CA 0.480 56.766 56.287 -0.002 0.000 0.782 32 K CB -1.898 30.600 32.500 -0.002 0.000 1.230 32 K HN 1.196 nan 8.250 nan 0.000 0.488 33 G N 0.932 109.730 108.800 -0.003 0.000 2.203 33 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 33 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 33 G C 0.670 175.568 174.900 -0.004 0.000 1.012 33 G CA 1.050 46.148 45.100 -0.003 0.000 0.749 33 G HN 0.786 nan 8.290 nan 0.000 0.512 34 E N -0.433 119.764 120.200 -0.004 0.000 2.347 34 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 34 E C 2.049 178.645 176.600 -0.006 0.000 1.008 34 E CA 1.258 57.656 56.400 -0.005 0.000 0.852 34 E CB -0.241 29.456 29.700 -0.004 0.000 0.783 34 E HN 0.437 nan 8.360 nan 0.000 0.505 35 S N 0.868 116.563 115.700 -0.009 0.000 2.371 35 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 35 S C 2.026 176.620 174.600 -0.011 0.000 1.036 35 S CA 0.651 58.844 58.200 -0.012 0.000 0.965 35 S CB 0.001 63.191 63.200 -0.017 0.000 0.845 35 S HN 0.218 nan 8.310 nan 0.000 0.475 36 V N 2.435 122.344 119.914 -0.009 0.000 2.594 36 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 36 V C 2.242 178.335 176.094 -0.002 0.000 1.069 36 V CA 1.825 64.121 62.300 -0.006 0.000 1.082 36 V CB -0.446 31.374 31.823 -0.004 0.000 0.680 36 V HN 0.414 nan 8.190 nan 0.000 0.469 37 K N 0.442 120.841 120.400 -0.002 0.000 2.002 37 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 37 K C 1.524 178.124 176.600 0.000 0.000 1.048 37 K CA 1.200 57.487 56.287 -0.000 0.000 0.930 37 K CB -0.171 32.329 32.500 -0.000 0.000 0.714 37 K HN 0.495 nan 8.250 nan 0.000 0.438 41 E N 1.675 121.880 120.200 0.009 0.000 2.058 41 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 41 E C 1.336 177.944 176.600 0.013 0.000 0.997 41 E CA 1.544 57.950 56.400 0.010 0.000 0.801 41 E CB 0.125 29.829 29.700 0.007 0.000 0.746 41 E HN 0.321 nan 8.360 nan 0.000 0.450 42 E N -0.012 120.195 120.200 0.013 0.000 2.170 42 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 42 E C 2.215 178.830 176.600 0.024 0.000 0.981 42 E CA 1.033 57.443 56.400 0.016 0.000 0.830 42 E CB 0.155 29.862 29.700 0.012 0.000 0.775 42 E HN 0.169 nan 8.360 nan 0.000 0.470 43 S N -0.611 115.105 115.700 0.025 0.000 2.425 43 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 43 S C 1.850 176.473 174.600 0.039 0.000 1.024 43 S CA 0.705 58.927 58.200 0.037 0.000 0.951 43 S CB 0.240 63.462 63.200 0.037 0.000 0.796 43 S HN 0.338 nan 8.310 nan 0.000 0.498 44 G N 1.172 109.990 108.800 0.030 0.000 2.184 44 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.264 44 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.264 44 G C 0.243 175.161 174.900 0.029 0.000 0.975 44 G CA 0.198 45.314 45.100 0.028 0.000 0.642 44 G HN 1.335 nan 8.290 nan 0.000 0.536 45 A N -0.129 122.711 122.820 0.033 0.000 2.340 45 A HA 0.736 5.056 4.320 -0.000 0.000 0.268 45 A C 0.734 178.334 177.584 0.026 0.000 1.100 45 A CA 0.284 52.342 52.037 0.034 0.000 0.803 45 A CB 0.363 19.389 19.000 0.044 0.000 1.043 45 A HN 0.774 nan 8.150 nan 0.000 0.488 46 R N 1.687 122.202 120.500 0.024 0.000 2.421 46 R HA 0.323 4.663 4.340 -0.000 0.000 0.305 46 R C -1.093 175.220 176.300 0.022 0.000 1.039 46 R CA 0.403 56.515 56.100 0.020 0.000 1.003 46 R CB -0.133 30.177 30.300 0.017 0.000 0.959 46 R HN 0.622 nan 8.270 nan 0.000 0.427 47 I N 4.748 125.329 120.570 0.019 0.000 2.439 47 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 47 I C -0.504 175.622 176.117 0.015 0.000 1.021 47 I CA -0.754 60.557 61.300 0.019 0.000 1.091 47 I CB 1.696 39.706 38.000 0.017 0.000 1.242 47 I HN 0.615 nan 8.210 nan 0.000 0.439 48 N N 8.037 126.746 118.700 0.016 0.000 2.342 48 N HA 0.539 5.279 4.740 -0.000 0.000 0.293 48 N C -1.405 174.112 175.510 0.012 0.000 1.026 48 N CA -0.424 52.634 53.050 0.012 0.000 0.857 48 N CB 1.992 40.485 38.487 0.011 0.000 1.256 48 N HN 0.515 nan 8.380 nan 0.000 0.484 49 I N 2.378 122.953 120.570 0.009 0.000 2.362 49 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 49 I C 0.765 176.885 176.117 0.006 0.000 0.994 49 I CA -0.748 60.557 61.300 0.008 0.000 1.158 49 I CB 1.635 39.639 38.000 0.007 0.000 1.315 49 I HN 0.504 nan 8.210 nan 0.000 0.451 50 S N 4.285 119.988 115.700 0.006 0.000 2.560 50 S HA 0.144 4.614 4.470 -0.000 0.000 0.284 50 S C -0.148 174.453 174.600 0.001 0.000 1.327 50 S CA -0.540 57.662 58.200 0.003 0.000 1.055 50 S CB 1.095 64.296 63.200 0.001 0.000 0.868 50 S HN 0.652 nan 8.310 nan 0.000 0.506 51 E N 0.963 121.163 120.200 0.000 0.000 2.319 51 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 51 E C 0.916 177.515 176.600 -0.001 0.000 1.050 51 E CA 0.488 56.888 56.400 0.000 0.000 0.878 51 E CB 0.709 30.410 29.700 0.000 0.000 1.066 51 E HN 0.999 nan 8.360 nan 0.000 0.406 52 G N 3.107 111.907 108.800 -0.001 0.000 2.713 52 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 52 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 52 G C 0.162 175.062 174.900 -0.001 0.000 1.265 52 G CA 0.148 45.247 45.100 -0.001 0.000 1.204 52 G HN 0.618 nan 8.290 nan 0.000 0.545 53 N N -0.267 118.432 118.700 -0.002 0.000 2.143 53 N HA 0.127 4.866 4.740 -0.000 0.000 0.229 53 N C 1.022 176.530 175.510 -0.003 0.000 1.294 53 N CA 0.489 53.538 53.050 -0.002 0.000 0.883 53 N CB 0.533 39.019 38.487 -0.002 0.000 1.148 53 N HN 0.748 nan 8.380 nan 0.000 0.511 54 C N 1.409 120.706 119.300 -0.006 0.000 2.924 54 C HA 0.008 4.468 4.460 -0.000 0.000 0.355 54 C C -0.881 174.103 174.990 -0.011 0.000 1.330 54 C CA -0.372 58.639 59.018 -0.012 0.000 2.007 54 C CB 0.511 28.241 27.740 -0.017 0.000 2.504 54 C HN 0.400 nan 8.230 nan 0.000 0.751 55 P HA 0.199 nan 4.420 nan 0.000 0.268 55 P C -0.792 176.469 177.300 -0.065 0.000 1.248 55 P CA 0.615 63.699 63.100 -0.027 0.000 0.851 55 P CB 0.221 31.904 31.700 -0.028 0.000 1.238 56 E N 0.957 121.114 120.200 -0.072 0.000 2.518 56 E HA 0.231 4.581 4.350 -0.000 0.000 0.240 56 E C -0.472 176.094 176.600 -0.056 0.000 0.996 56 E CA -0.477 55.859 56.400 -0.106 0.000 0.768 56 E CB 0.389 30.018 29.700 -0.119 0.000 1.329 56 E HN -0.120 nan 8.360 nan 0.000 0.408 57 R N 3.382 123.861 120.500 -0.035 0.000 2.787 57 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 57 R C -0.154 176.144 176.300 -0.003 0.000 0.993 57 R CA -0.995 55.097 56.100 -0.013 0.000 0.993 57 R CB 1.255 31.555 30.300 -0.001 0.000 1.155 57 R HN 0.432 nan 8.270 nan 0.000 0.486 58 I N 2.314 122.886 120.570 0.002 0.000 2.378 58 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 58 I C -0.017 176.109 176.117 0.016 0.000 0.992 58 I CA -0.622 60.684 61.300 0.010 0.000 1.154 58 I CB 1.560 39.564 38.000 0.007 0.000 1.315 58 I HN 0.302 nan 8.210 nan 0.000 0.448 59 I N 5.669 126.254 120.570 0.025 0.000 2.307 59 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 59 I C -0.131 176.006 176.117 0.033 0.000 1.021 59 I CA -0.238 61.079 61.300 0.028 0.000 1.224 59 I CB 1.266 39.286 38.000 0.032 0.000 1.376 59 I HN 0.506 nan 8.210 nan 0.000 0.470 60 T N 7.618 122.188 114.554 0.027 0.000 2.743 60 T HA 0.515 4.864 4.350 -0.000 0.000 0.293 60 T C -0.031 174.687 174.700 0.031 0.000 0.945 60 T CA -0.398 61.718 62.100 0.027 0.000 1.030 60 T CB 0.629 69.509 68.868 0.019 0.000 0.912 60 T HN 0.286 nan 8.240 nan 0.000 0.483 61 L N 2.822 124.068 121.223 0.038 0.000 2.307 61 L HA 0.837 5.177 4.340 -0.000 0.000 0.284 61 L C 0.123 177.012 176.870 0.032 0.000 1.023 61 L CA -0.926 53.939 54.840 0.042 0.000 0.810 61 L CB 1.315 43.412 42.059 0.063 0.000 1.231 61 L HN 0.700 nan 8.230 nan 0.000 0.423 62 A N 2.124 124.961 122.820 0.029 0.000 2.549 62 A HA 0.988 5.308 4.320 -0.000 0.000 0.297 62 A C -0.257 177.342 177.584 0.026 0.000 1.061 62 A CA 0.079 52.130 52.037 0.024 0.000 0.690 62 A CB 2.034 21.044 19.000 0.018 0.000 1.287 62 A HN 0.944 nan 8.150 nan 0.000 0.402 63 G N 0.227 109.042 108.800 0.024 0.000 2.357 63 G HA2 0.402 4.362 3.960 -0.000 0.000 0.289 63 G HA3 0.402 4.362 3.960 -0.000 0.000 0.289 63 G C -3.481 171.435 174.900 0.026 0.000 1.302 63 G CA -0.504 44.611 45.100 0.025 0.000 0.936 63 G HN 0.672 nan 8.290 nan 0.000 0.513 64 P HA 0.132 nan 4.420 nan 0.000 0.266 64 P C 1.386 178.707 177.300 0.036 0.000 1.186 64 P CA 0.951 64.066 63.100 0.026 0.000 0.767 64 P CB 0.378 32.093 31.700 0.025 0.000 0.820 65 T N 0.537 115.109 114.554 0.029 0.000 2.721 65 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 65 T C 1.537 176.285 174.700 0.080 0.000 1.038 65 T CA 1.987 64.112 62.100 0.041 0.000 1.145 65 T CB -0.769 68.107 68.868 0.015 0.000 0.858 65 T HN 0.454 nan 8.240 nan 0.000 0.459 66 N N 1.436 120.175 118.700 0.065 0.000 2.216 66 N HA 0.049 4.789 4.740 -0.000 0.000 0.183 66 N C 1.997 177.591 175.510 0.139 0.000 1.017 66 N CA 1.191 54.298 53.050 0.096 0.000 0.861 66 N CB -0.535 37.981 38.487 0.049 0.000 0.986 66 N HN 0.418 nan 8.380 nan 0.000 0.428 67 A N 1.006 123.883 122.820 0.095 0.000 1.883 67 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 67 A C 2.021 179.669 177.584 0.107 0.000 1.186 67 A CA 1.237 53.327 52.037 0.089 0.000 0.624 67 A CB -0.750 18.285 19.000 0.058 0.000 0.822 67 A HN 0.289 nan 8.150 nan 0.000 0.444 68 I N -1.301 119.333 120.570 0.106 0.000 2.091 68 I HA -0.260 3.910 4.170 -0.000 0.000 0.239 68 I C 2.364 178.579 176.117 0.164 0.000 1.061 68 I CA 1.684 63.050 61.300 0.111 0.000 1.317 68 I CB -1.707 36.342 38.000 0.081 0.000 1.031 68 I HN 0.452 nan 8.210 nan 0.000 0.401 69 F N 1.799 121.781 119.950 0.053 0.000 2.126 69 F HA -0.243 4.284 4.527 0.000 0.000 0.299 69 F C 2.554 178.436 175.800 0.137 0.000 1.096 69 F CA 1.833 59.888 58.000 0.091 0.000 1.255 69 F CB -0.210 38.817 39.000 0.044 0.000 0.997 69 F HN -0.000 nan 8.300 nan 0.000 0.479 70 K N 0.053 120.581 120.400 0.214 0.000 2.026 70 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 70 K C 2.332 178.946 176.600 0.022 0.000 1.048 70 K CA 1.265 57.615 56.287 0.105 0.000 0.929 70 K CB -0.642 31.930 32.500 0.120 0.000 0.713 70 K HN 0.349 nan 8.250 nan 0.000 0.439 71 A N 1.297 124.147 122.820 0.050 0.000 1.883 71 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 71 A C 2.035 179.622 177.584 0.004 0.000 1.186 71 A CA 1.366 53.421 52.037 0.029 0.000 0.624 71 A CB -0.872 18.160 19.000 0.054 0.000 0.822 71 A HN 0.366 nan 8.150 nan 0.000 0.444 72 F N 0.965 120.837 119.950 -0.129 0.000 2.091 72 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 72 F C 1.741 177.395 175.800 -0.244 0.000 1.103 72 F CA 0.529 58.422 58.000 -0.179 0.000 1.228 72 F CB -0.379 38.491 39.000 -0.217 0.000 0.984 72 F HN 0.333 nan 8.300 nan 0.000 0.477 76 I N 1.786 122.117 120.570 -0.398 0.000 2.286 76 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 76 I C 1.821 177.812 176.117 -0.210 0.000 1.104 76 I CA 2.046 63.130 61.300 -0.360 0.000 1.397 76 I CB -1.033 36.701 38.000 -0.443 0.000 1.072 76 I HN 0.243 nan 8.210 nan 0.000 0.417 77 D N 0.374 120.664 120.400 -0.182 0.000 2.144 77 D HA -0.212 4.427 4.640 -0.000 0.000 0.199 77 D C 2.160 178.402 176.300 -0.096 0.000 0.984 77 D CA 1.075 55.004 54.000 -0.117 0.000 0.834 77 D CB 0.152 40.895 40.800 -0.095 0.000 0.955 77 D HN -0.014 nan 8.370 nan 0.000 0.465 78 K N 0.562 120.900 120.400 -0.103 0.000 2.002 78 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 78 K C 1.886 178.439 176.600 -0.078 0.000 1.048 78 K CA 1.053 57.292 56.287 -0.081 0.000 0.930 78 K CB -0.616 31.837 32.500 -0.077 0.000 0.714 78 K HN 0.152 nan 8.250 nan 0.000 0.438 79 L N 0.985 122.149 121.223 -0.098 0.000 2.079 79 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 79 L C 1.116 177.940 176.870 -0.077 0.000 1.081 79 L CA 1.476 56.263 54.840 -0.089 0.000 0.752 79 L CB -0.593 41.400 42.059 -0.111 0.000 0.896 79 L HN 0.380 nan 8.230 nan 0.000 0.433 80 E N 0.857 121.010 120.200 -0.080 0.000 2.452 80 E HA 0.108 4.457 4.350 -0.000 0.000 0.293 80 E C 0.097 176.667 176.600 -0.050 0.000 1.535 80 E CA -0.204 56.159 56.400 -0.062 0.000 1.816 80 E CB -0.070 29.593 29.700 -0.062 0.000 1.494 80 E HN 0.506 nan 8.360 nan 0.000 0.464 81 E N 0.000 120.172 120.200 -0.047 0.000 2.725 81 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 81 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 81 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440