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 2axy_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 0.000 176.605 176.600 0.009 0.000 0.000 10 K CA 0.000 56.290 56.287 0.005 0.000 0.000 10 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 11 N N 1.220 119.924 118.700 0.007 0.000 2.679 11 N HA 0.173 4.913 4.740 -0.000 0.000 0.302 11 N C -1.437 174.073 175.510 0.001 0.000 1.941 11 N CA -0.428 52.628 53.050 0.009 0.000 0.875 11 N CB 0.809 39.305 38.487 0.014 0.000 1.278 11 N HN 0.384 nan 8.380 nan 0.000 0.490 12 V N -1.364 118.546 119.914 -0.007 0.000 2.732 12 V HA 0.512 4.632 4.120 -0.000 0.000 0.297 12 V C 1.112 177.194 176.094 -0.020 0.000 1.060 12 V CA -0.688 61.605 62.300 -0.012 0.000 1.038 12 V CB 0.966 32.779 31.823 -0.015 0.000 1.003 12 V HN 0.272 nan 8.190 nan 0.000 0.481 13 T N 4.274 118.817 114.554 -0.019 0.000 2.937 13 T HA 0.371 4.721 4.350 -0.000 0.000 0.316 13 T C -0.379 174.298 174.700 -0.038 0.000 1.079 13 T CA 0.256 62.340 62.100 -0.027 0.000 1.131 13 T CB -0.409 68.448 68.868 -0.020 0.000 1.000 13 T HN 0.618 nan 8.240 nan 0.000 0.549 14 L N 2.571 123.762 121.223 -0.053 0.000 2.309 14 L HA 0.567 4.907 4.340 -0.000 0.000 0.261 14 L C -0.142 176.692 176.870 -0.060 0.000 1.021 14 L CA -1.036 53.764 54.840 -0.065 0.000 0.823 14 L CB 2.679 44.677 42.059 -0.101 0.000 1.366 14 L HN 0.568 nan 8.230 nan 0.000 0.423 15 T N 2.670 117.189 114.554 -0.058 0.000 2.847 15 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 15 T C -0.647 174.018 174.700 -0.058 0.000 0.998 15 T CA -0.320 61.750 62.100 -0.049 0.000 0.967 15 T CB 1.212 70.059 68.868 -0.034 0.000 0.954 15 T HN 0.134 nan 8.240 nan 0.000 0.441 16 I N 3.343 123.876 120.570 -0.060 0.000 2.433 16 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 16 I C 0.222 176.319 176.117 -0.033 0.000 1.001 16 I CA -0.815 60.445 61.300 -0.067 0.000 1.119 16 I CB 1.998 39.934 38.000 -0.107 0.000 1.289 16 I HN 0.455 nan 8.210 nan 0.000 0.438 17 R N 5.961 126.444 120.500 -0.027 0.000 2.599 17 R HA 0.771 5.111 4.340 -0.000 0.000 0.295 17 R C -1.161 175.141 176.300 0.002 0.000 0.963 17 R CA -0.748 55.346 56.100 -0.010 0.000 0.883 17 R CB 2.535 32.826 30.300 -0.015 0.000 1.171 17 R HN 0.458 nan 8.270 nan 0.000 0.450 18 L N 3.659 124.893 121.223 0.018 0.000 2.346 18 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 18 L C -0.635 176.233 176.870 -0.003 0.000 1.006 18 L CA -1.057 53.801 54.840 0.030 0.000 0.817 18 L CB 1.549 43.651 42.059 0.072 0.000 1.272 18 L HN 0.331 nan 8.230 nan 0.000 0.421 22 G N 1.236 110.114 108.800 0.130 0.000 2.476 22 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 22 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 22 G C 1.441 176.373 174.900 0.054 0.000 1.164 22 G CA 1.072 46.212 45.100 0.067 0.000 0.768 22 G HN 0.480 nan 8.290 nan 0.000 0.560 23 K N 0.392 120.825 120.400 0.056 0.000 2.044 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 23 K C 2.494 179.114 176.600 0.034 0.000 1.049 23 K CA 1.642 57.948 56.287 0.032 0.000 0.927 23 K CB -0.223 32.286 32.500 0.014 0.000 0.713 23 K HN 0.462 nan 8.250 nan 0.000 0.443 24 E N 0.361 120.596 120.200 0.057 0.000 2.077 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 24 E C 2.060 178.674 176.600 0.023 0.000 0.989 24 E CA 1.189 57.614 56.400 0.042 0.000 0.800 24 E CB -0.043 29.695 29.700 0.064 0.000 0.746 24 E HN 0.048 nan 8.360 nan 0.000 0.452 25 V N 0.950 120.881 119.914 0.027 0.000 2.358 25 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 25 V C 2.381 178.481 176.094 0.010 0.000 1.047 25 V CA 1.903 64.211 62.300 0.014 0.000 1.035 25 V CB -0.994 30.838 31.823 0.014 0.000 0.658 25 V HN 0.423 nan 8.190 nan 0.000 0.452 26 G N -0.918 107.890 108.800 0.013 0.000 2.469 26 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 26 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 26 G C 1.941 176.844 174.900 0.004 0.000 1.150 26 G CA 1.472 46.577 45.100 0.008 0.000 0.763 26 G HN 0.499 nan 8.290 nan 0.000 0.561 27 S N -0.034 115.668 115.700 0.003 0.000 2.368 27 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 27 S C 2.422 177.019 174.600 -0.005 0.000 1.029 27 S CA 0.945 59.144 58.200 -0.002 0.000 0.988 27 S CB -0.252 62.946 63.200 -0.003 0.000 0.838 27 S HN 0.377 nan 8.310 nan 0.000 0.462 28 I N 1.107 121.674 120.570 -0.006 0.000 2.226 28 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 28 I C 2.124 178.238 176.117 -0.005 0.000 1.100 28 I CA 1.204 62.499 61.300 -0.009 0.000 1.374 28 I CB -0.325 37.669 38.000 -0.010 0.000 1.057 28 I HN 0.336 nan 8.210 nan 0.000 0.413 29 I N 0.174 120.743 120.570 -0.001 0.000 2.163 29 I HA -0.056 4.114 4.170 -0.000 0.000 0.240 29 I C 1.273 177.389 176.117 -0.001 0.000 1.081 29 I CA 0.962 62.262 61.300 0.000 0.000 1.353 29 I CB -0.823 37.178 38.000 0.002 0.000 1.054 29 I HN 0.428 nan 8.210 nan 0.000 0.407 30 G N 1.191 109.991 108.800 -0.001 0.000 2.758 30 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 30 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 30 G C -0.446 174.454 174.900 -0.000 0.000 1.389 30 G CA -0.793 44.307 45.100 -0.001 0.000 0.845 30 G HN 0.249 nan 8.290 nan 0.000 0.572 31 K N 1.154 121.553 120.400 -0.000 0.000 2.511 31 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 31 K C 0.936 177.536 176.600 0.000 0.000 1.008 31 K CA 0.760 57.047 56.287 0.000 0.000 1.050 31 K CB 0.233 32.733 32.500 -0.000 0.000 0.889 31 K HN 0.616 nan 8.250 nan 0.000 0.484 32 K N 1.156 121.557 120.400 0.001 0.000 3.104 32 K HA -0.248 4.072 4.320 -0.000 0.000 0.285 32 K C 0.671 177.272 176.600 0.001 0.000 1.136 32 K CA 1.177 57.465 56.287 0.001 0.000 0.842 32 K CB -2.206 30.295 32.500 0.001 0.000 1.217 32 K HN 1.222 nan 8.250 nan 0.000 0.467 33 G N 0.535 109.335 108.800 0.001 0.000 2.168 33 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 33 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 33 G C 0.752 175.653 174.900 0.001 0.000 0.997 33 G CA 0.723 45.824 45.100 0.001 0.000 0.708 33 G HN 0.375 nan 8.290 nan 0.000 0.520 34 E N 0.286 120.487 120.200 0.001 0.000 2.204 34 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 34 E C 2.467 179.067 176.600 0.000 0.000 0.990 34 E CA 1.190 57.590 56.400 0.001 0.000 0.821 34 E CB -0.316 29.384 29.700 0.000 0.000 0.750 34 E HN 0.573 nan 8.360 nan 0.000 0.477 35 S N 0.253 115.952 115.700 -0.001 0.000 2.357 35 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 35 S C 2.055 176.654 174.600 -0.001 0.000 1.031 35 S CA 1.063 59.262 58.200 -0.002 0.000 0.982 35 S CB -0.122 63.075 63.200 -0.004 0.000 0.853 35 S HN 0.155 nan 8.310 nan 0.000 0.458 36 V N 1.722 121.636 119.914 -0.000 0.000 2.667 36 V HA -0.033 4.087 4.120 -0.000 0.000 0.252 36 V C 2.363 178.459 176.094 0.004 0.000 1.065 36 V CA 2.273 64.574 62.300 0.002 0.000 1.083 36 V CB -0.655 31.169 31.823 0.002 0.000 0.692 36 V HN 0.576 nan 8.190 nan 0.000 0.468 37 K N 0.562 120.964 120.400 0.003 0.000 2.032 37 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 37 K C 1.506 178.109 176.600 0.005 0.000 1.048 37 K CA 1.403 57.692 56.287 0.004 0.000 0.927 37 K CB -0.175 32.327 32.500 0.003 0.000 0.712 37 K HN 0.515 nan 8.250 nan 0.000 0.441 41 E N 1.431 121.637 120.200 0.011 0.000 2.204 41 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 41 E C 1.030 177.637 176.600 0.013 0.000 0.989 41 E CA 1.106 57.513 56.400 0.010 0.000 0.824 41 E CB 0.227 29.932 29.700 0.008 0.000 0.756 41 E HN 0.372 nan 8.360 nan 0.000 0.477 42 E N 0.025 120.235 120.200 0.015 0.000 2.201 42 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 42 E C 2.163 178.778 176.600 0.026 0.000 0.957 42 E CA 0.758 57.170 56.400 0.019 0.000 0.858 42 E CB 0.236 29.947 29.700 0.018 0.000 0.816 42 E HN 0.105 nan 8.360 nan 0.000 0.475 43 S N -0.001 115.716 115.700 0.029 0.000 2.436 43 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 43 S C 1.883 176.505 174.600 0.035 0.000 1.014 43 S CA 0.788 59.012 58.200 0.039 0.000 0.950 43 S CB -0.030 63.197 63.200 0.043 0.000 0.784 43 S HN 0.355 nan 8.310 nan 0.000 0.504 44 G N 1.119 109.934 108.800 0.026 0.000 2.175 44 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.265 44 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.265 44 G C 0.227 175.137 174.900 0.017 0.000 0.979 44 G CA 0.290 45.403 45.100 0.021 0.000 0.663 44 G HN 1.345 nan 8.290 nan 0.000 0.533 45 A N -0.256 122.576 122.820 0.019 0.000 2.316 45 A HA 0.752 5.072 4.320 -0.000 0.000 0.284 45 A C 0.716 178.305 177.584 0.009 0.000 1.115 45 A CA -0.031 52.014 52.037 0.012 0.000 0.812 45 A CB 0.481 19.492 19.000 0.017 0.000 1.064 45 A HN 0.609 nan 8.150 nan 0.000 0.489 46 R N 1.745 122.247 120.500 0.004 0.000 2.347 46 R HA 0.414 4.754 4.340 -0.000 0.000 0.304 46 R C -1.190 175.112 176.300 0.004 0.000 1.072 46 R CA 0.152 56.253 56.100 0.003 0.000 0.980 46 R CB 0.024 30.323 30.300 -0.001 0.000 0.986 46 R HN 0.658 nan 8.270 nan 0.000 0.448 47 I N 4.376 124.950 120.570 0.006 0.000 2.436 47 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 47 I C -0.399 175.721 176.117 0.005 0.000 1.010 47 I CA -0.743 60.562 61.300 0.008 0.000 1.098 47 I CB 1.826 39.833 38.000 0.011 0.000 1.266 47 I HN 0.585 nan 8.210 nan 0.000 0.434 48 N N 7.801 126.504 118.700 0.004 0.000 2.314 48 N HA 0.553 5.293 4.740 -0.000 0.000 0.294 48 N C -1.522 173.989 175.510 0.003 0.000 1.029 48 N CA -0.437 52.615 53.050 0.002 0.000 0.845 48 N CB 2.144 40.631 38.487 0.000 0.000 1.321 48 N HN 0.502 nan 8.380 nan 0.000 0.481 49 I N 2.290 122.862 120.570 0.002 0.000 2.389 49 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 49 I C 0.868 176.986 176.117 0.001 0.000 0.999 49 I CA -0.759 60.542 61.300 0.002 0.000 1.129 49 I CB 1.734 39.736 38.000 0.003 0.000 1.288 49 I HN 0.524 nan 8.210 nan 0.000 0.444 50 S N 5.118 120.818 115.700 0.000 0.000 2.566 50 S HA 0.107 4.577 4.470 -0.000 0.000 0.280 50 S C 0.071 174.671 174.600 0.001 0.000 1.343 50 S CA -0.636 57.564 58.200 -0.000 0.000 1.036 50 S CB 0.625 63.824 63.200 -0.002 0.000 0.866 50 S HN 0.464 nan 8.310 nan 0.000 0.526 51 E N 1.106 121.306 120.200 0.001 0.000 2.338 51 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 51 E C 0.738 177.340 176.600 0.003 0.000 1.029 51 E CA 0.750 57.152 56.400 0.002 0.000 0.872 51 E CB 0.705 30.406 29.700 0.002 0.000 1.015 51 E HN 1.197 nan 8.360 nan 0.000 0.417 52 G N 2.673 111.476 108.800 0.004 0.000 2.784 52 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 52 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 52 G C -0.264 174.640 174.900 0.007 0.000 1.156 52 G CA -0.547 44.556 45.100 0.005 0.000 0.757 52 G HN 0.648 nan 8.290 nan 0.000 0.642 53 N N 0.843 119.548 118.700 0.008 0.000 2.971 53 N HA 0.297 5.037 4.740 -0.000 0.000 0.294 53 N C 0.569 176.087 175.510 0.013 0.000 1.210 53 N CA -0.336 52.721 53.050 0.011 0.000 1.157 53 N CB -0.385 38.108 38.487 0.009 0.000 1.450 53 N HN 0.633 nan 8.380 nan 0.000 0.527 54 C N 1.764 121.073 119.300 0.015 0.000 2.382 54 C HA 0.296 4.756 4.460 -0.000 0.000 0.363 54 C C -0.523 174.484 174.990 0.029 0.000 1.213 54 C CA -1.318 57.711 59.018 0.018 0.000 2.363 54 C CB 1.251 28.999 27.740 0.014 0.000 2.397 54 C HN 0.540 nan 8.230 nan 0.000 0.573 55 P HA -0.087 nan 4.420 nan 0.000 0.216 55 P C 0.065 177.414 177.300 0.082 0.000 1.150 55 P CA 1.529 64.664 63.100 0.058 0.000 0.837 55 P CB 0.180 31.912 31.700 0.054 0.000 0.786 56 E N -0.187 120.040 120.200 0.045 0.000 2.234 56 E HA 0.363 4.713 4.350 -0.000 0.000 0.266 56 E C -0.031 176.567 176.600 -0.002 0.000 0.877 56 E CA -0.566 55.841 56.400 0.012 0.000 0.758 56 E CB 2.371 32.067 29.700 -0.007 0.000 1.170 56 E HN 0.023 nan 8.360 nan 0.000 0.415 57 R N 1.697 122.187 120.500 -0.016 0.000 2.888 57 R HA 0.637 4.977 4.340 -0.000 0.000 0.266 57 R C -0.163 176.124 176.300 -0.020 0.000 1.020 57 R CA -0.950 55.143 56.100 -0.011 0.000 0.963 57 R CB 1.537 31.836 30.300 -0.002 0.000 1.197 57 R HN 0.479 nan 8.270 nan 0.000 0.481 58 I N 2.315 122.877 120.570 -0.012 0.000 2.418 58 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 58 I C -0.112 176.002 176.117 -0.005 0.000 1.008 58 I CA -0.566 60.727 61.300 -0.012 0.000 1.104 58 I CB 1.694 39.688 38.000 -0.011 0.000 1.264 58 I HN 0.280 nan 8.210 nan 0.000 0.438 59 I N 5.553 126.122 120.570 -0.000 0.000 2.336 59 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 59 I C -0.129 175.994 176.117 0.010 0.000 0.991 59 I CA -0.214 61.091 61.300 0.008 0.000 1.227 59 I CB 1.590 39.599 38.000 0.015 0.000 1.366 59 I HN 0.491 nan 8.210 nan 0.000 0.466 60 T N 7.511 122.069 114.554 0.006 0.000 2.794 60 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 60 T C -0.242 174.461 174.700 0.005 0.000 0.987 60 T CA -0.478 61.623 62.100 0.002 0.000 0.993 60 T CB 1.084 69.949 68.868 -0.004 0.000 0.939 60 T HN 0.286 nan 8.240 nan 0.000 0.449 61 L N 2.639 123.863 121.223 0.001 0.000 2.356 61 L HA 0.826 5.166 4.340 -0.000 0.000 0.277 61 L C -0.193 176.665 176.870 -0.019 0.000 0.996 61 L CA -1.024 53.816 54.840 0.000 0.000 0.822 61 L CB 1.635 43.702 42.059 0.013 0.000 1.256 61 L HN 0.716 nan 8.230 nan 0.000 0.413 62 A N 2.359 125.169 122.820 -0.017 0.000 2.422 62 A HA 0.994 5.314 4.320 -0.000 0.000 0.302 62 A C -0.217 177.354 177.584 -0.022 0.000 1.041 62 A CA 0.024 52.046 52.037 -0.025 0.000 0.708 62 A CB 1.936 20.924 19.000 -0.018 0.000 1.257 62 A HN 0.889 nan 8.150 nan 0.000 0.414 63 G N 1.293 110.074 108.800 -0.031 0.000 2.356 63 G HA2 0.491 4.451 3.960 -0.000 0.000 0.288 63 G HA3 0.491 4.451 3.960 -0.000 0.000 0.288 63 G C -3.539 171.341 174.900 -0.033 0.000 1.302 63 G CA -0.282 44.805 45.100 -0.022 0.000 0.887 63 G HN 0.664 nan 8.290 nan 0.000 0.521 64 P HA 0.184 nan 4.420 nan 0.000 0.274 64 P C 1.414 178.699 177.300 -0.025 0.000 1.256 64 P CA 0.869 63.960 63.100 -0.015 0.000 0.795 64 P CB 0.653 32.357 31.700 0.007 0.000 1.038 65 T N -1.622 112.919 114.554 -0.021 0.000 2.720 65 T HA -0.223 4.126 4.350 -0.000 0.000 0.268 65 T C 1.513 176.274 174.700 0.101 0.000 1.037 65 T CA 1.731 63.799 62.100 -0.053 0.000 1.144 65 T CB -1.329 67.564 68.868 0.043 0.000 0.864 65 T HN 0.510 nan 8.240 nan 0.000 0.444 66 N N 3.248 122.046 118.700 0.164 0.000 2.149 66 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 66 N C 2.092 177.693 175.510 0.152 0.000 1.019 66 N CA 1.659 54.831 53.050 0.202 0.000 0.857 66 N CB -0.855 37.705 38.487 0.122 0.000 0.997 66 N HN 0.632 nan 8.380 nan 0.000 0.426 67 A N 1.439 124.305 122.820 0.077 0.000 1.897 67 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 67 A C 2.377 179.986 177.584 0.043 0.000 1.181 67 A CA 0.752 52.821 52.037 0.054 0.000 0.620 67 A CB -0.312 18.703 19.000 0.025 0.000 0.821 67 A HN 0.194 nan 8.150 nan 0.000 0.443 68 I N -1.031 119.523 120.570 -0.026 0.000 2.179 68 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 68 I C 2.357 178.458 176.117 -0.027 0.000 1.088 68 I CA 1.359 62.603 61.300 -0.094 0.000 1.357 68 I CB -1.629 36.207 38.000 -0.273 0.000 1.051 68 I HN 0.357 nan 8.210 nan 0.000 0.409 69 F N 1.319 121.303 119.950 0.057 0.000 2.134 69 F HA -0.227 4.300 4.527 0.000 0.000 0.299 69 F C 2.590 178.462 175.800 0.119 0.000 1.097 69 F CA 1.322 59.376 58.000 0.089 0.000 1.264 69 F CB -0.249 38.781 39.000 0.050 0.000 1.001 69 F HN 0.017 nan 8.300 nan 0.000 0.479 70 K N 0.094 120.654 120.400 0.266 0.000 2.026 70 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 70 K C 2.290 178.971 176.600 0.135 0.000 1.048 70 K CA 1.212 57.598 56.287 0.165 0.000 0.929 70 K CB -0.439 32.128 32.500 0.111 0.000 0.713 70 K HN 0.212 nan 8.250 nan 0.000 0.439 71 A N 0.840 123.736 122.820 0.126 0.000 1.873 71 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 71 A C 2.022 179.680 177.584 0.124 0.000 1.186 71 A CA 1.169 53.264 52.037 0.097 0.000 0.616 71 A CB -0.724 18.324 19.000 0.080 0.000 0.823 71 A HN 0.359 nan 8.150 nan 0.000 0.442 72 F N 1.016 120.987 119.950 0.034 0.000 2.102 72 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 72 F C 1.760 177.595 175.800 0.058 0.000 1.105 72 F CA 0.385 58.408 58.000 0.038 0.000 1.239 72 F CB -0.433 38.590 39.000 0.038 0.000 0.991 72 F HN 0.316 nan 8.300 nan 0.000 0.474 76 I N -0.000 120.367 120.570 -0.338 0.000 2.394 76 I HA -0.115 4.054 4.170 -0.000 0.000 0.251 76 I C 1.706 177.736 176.117 -0.145 0.000 1.136 76 I CA 1.636 62.764 61.300 -0.287 0.000 1.425 76 I CB -0.450 37.306 38.000 -0.406 0.000 1.079 76 I HN 0.126 nan 8.210 nan 0.000 0.425 77 D N 1.807 122.140 120.400 -0.112 0.000 2.117 77 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 77 D C 2.058 178.328 176.300 -0.050 0.000 0.987 77 D CA 1.435 55.398 54.000 -0.062 0.000 0.829 77 D CB -0.226 40.549 40.800 -0.041 0.000 0.961 77 D HN 0.276 nan 8.370 nan 0.000 0.460 78 K N 0.892 121.258 120.400 -0.055 0.000 2.063 78 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 78 K C 2.073 178.650 176.600 -0.038 0.000 1.048 78 K CA 0.914 57.176 56.287 -0.041 0.000 0.928 78 K CB -0.568 31.909 32.500 -0.039 0.000 0.713 78 K HN 0.150 nan 8.250 nan 0.000 0.442 79 L N 0.338 121.530 121.223 -0.052 0.000 2.201 79 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 79 L C 2.472 179.324 176.870 -0.029 0.000 1.105 79 L CA 1.309 56.126 54.840 -0.039 0.000 0.775 79 L CB -0.410 41.619 42.059 -0.051 0.000 0.913 79 L HN 0.386 nan 8.230 nan 0.000 0.440 80 E N 0.545 120.724 120.200 -0.035 0.000 2.274 80 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 80 E C 0.641 177.231 176.600 -0.018 0.000 0.996 80 E CA 0.154 56.539 56.400 -0.024 0.000 0.840 80 E CB 0.313 29.997 29.700 -0.027 0.000 0.772 80 E HN 0.514 nan 8.360 nan 0.000 0.491 81 E N 0.000 120.189 120.200 -0.019 0.000 2.725 81 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 81 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 81 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440