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_C 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 -0.006 0.000 0.000 10 K CA 0.000 56.285 56.287 -0.004 0.000 0.000 10 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 11 N N 0.920 119.614 118.700 -0.009 0.000 2.672 11 N HA 0.182 4.923 4.740 0.000 0.000 0.295 11 N C -1.146 174.351 175.510 -0.021 0.000 1.924 11 N CA -0.391 52.651 53.050 -0.013 0.000 0.851 11 N CB 0.902 39.386 38.487 -0.004 0.000 1.281 11 N HN 0.571 nan 8.380 nan 0.000 0.494 12 V N -1.520 118.377 119.914 -0.028 0.000 2.785 12 V HA 0.550 4.670 4.120 0.000 0.000 0.300 12 V C 1.077 177.145 176.094 -0.043 0.000 1.062 12 V CA -0.668 61.614 62.300 -0.030 0.000 1.029 12 V CB 1.000 32.806 31.823 -0.028 0.000 1.024 12 V HN 0.260 nan 8.190 nan 0.000 0.477 13 T N 3.687 118.218 114.554 -0.038 0.000 2.932 13 T HA 0.442 4.792 4.350 0.000 0.000 0.312 13 T C -0.405 174.263 174.700 -0.054 0.000 1.071 13 T CA 0.139 62.211 62.100 -0.046 0.000 1.128 13 T CB -0.402 68.445 68.868 -0.034 0.000 0.984 13 T HN 0.606 nan 8.240 nan 0.000 0.549 14 L N 2.588 123.770 121.223 -0.068 0.000 2.309 14 L HA 0.585 4.925 4.340 0.000 0.000 0.261 14 L C -0.205 176.628 176.870 -0.062 0.000 1.021 14 L CA -1.039 53.757 54.840 -0.073 0.000 0.823 14 L CB 2.697 44.692 42.059 -0.107 0.000 1.366 14 L HN 0.558 nan 8.230 nan 0.000 0.423 15 T N 2.557 117.078 114.554 -0.054 0.000 2.890 15 T HA 0.560 4.910 4.350 0.000 0.000 0.295 15 T C -0.659 174.014 174.700 -0.045 0.000 0.993 15 T CA -0.327 61.747 62.100 -0.042 0.000 0.979 15 T CB 1.191 70.041 68.868 -0.030 0.000 0.967 15 T HN 0.127 nan 8.240 nan 0.000 0.441 16 I N 3.322 123.866 120.570 -0.043 0.000 2.404 16 I HA 0.490 4.660 4.170 0.000 0.000 0.293 16 I C 0.293 176.402 176.117 -0.014 0.000 0.992 16 I CA -0.842 60.432 61.300 -0.042 0.000 1.149 16 I CB 1.832 39.794 38.000 -0.063 0.000 1.315 16 I HN 0.451 nan 8.210 nan 0.000 0.446 17 R N 5.797 126.290 120.500 -0.011 0.000 2.494 17 R HA 0.703 5.043 4.340 0.000 0.000 0.305 17 R C -1.229 175.079 176.300 0.012 0.000 0.959 17 R CA -0.840 55.261 56.100 0.002 0.000 0.864 17 R CB 2.251 32.547 30.300 -0.006 0.000 1.159 17 R HN 0.332 nan 8.270 nan 0.000 0.446 18 L N 4.098 125.336 121.223 0.026 0.000 2.346 18 L HA 0.466 4.806 4.340 0.000 0.000 0.276 18 L C -0.214 176.659 176.870 0.004 0.000 1.006 18 L CA -0.841 54.021 54.840 0.037 0.000 0.817 18 L CB 1.256 43.361 42.059 0.078 0.000 1.272 18 L HN 0.471 nan 8.230 nan 0.000 0.421 22 G N 1.249 110.128 108.800 0.132 0.000 2.469 22 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 22 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 22 G C 1.533 176.467 174.900 0.057 0.000 1.150 22 G CA 1.464 46.606 45.100 0.069 0.000 0.763 22 G HN 0.624 nan 8.290 nan 0.000 0.561 23 K N 0.667 121.104 120.400 0.062 0.000 2.097 23 K HA -0.026 4.294 4.320 0.000 0.000 0.205 23 K C 2.108 178.729 176.600 0.035 0.000 1.050 23 K CA 1.603 57.910 56.287 0.034 0.000 0.938 23 K CB -0.310 32.197 32.500 0.013 0.000 0.718 23 K HN 0.391 nan 8.250 nan 0.000 0.442 24 E N 0.854 121.091 120.200 0.060 0.000 2.077 24 E HA -0.132 4.218 4.350 0.000 0.000 0.193 24 E C 2.086 178.701 176.600 0.026 0.000 0.989 24 E CA 1.382 57.809 56.400 0.045 0.000 0.800 24 E CB -0.018 29.724 29.700 0.070 0.000 0.746 24 E HN 0.124 nan 8.360 nan 0.000 0.452 25 V N 0.950 120.883 119.914 0.030 0.000 2.427 25 V HA -0.185 3.935 4.120 0.000 0.000 0.248 25 V C 2.355 178.457 176.094 0.012 0.000 1.051 25 V CA 1.896 64.206 62.300 0.017 0.000 1.048 25 V CB -0.992 30.841 31.823 0.017 0.000 0.666 25 V HN 0.416 nan 8.190 nan 0.000 0.456 26 G N -0.840 107.969 108.800 0.015 0.000 2.469 26 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 26 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 26 G C 1.939 176.842 174.900 0.005 0.000 1.150 26 G CA 1.424 46.530 45.100 0.009 0.000 0.763 26 G HN 0.509 nan 8.290 nan 0.000 0.561 27 S N 0.029 115.732 115.700 0.004 0.000 2.368 27 S HA -0.018 4.452 4.470 0.000 0.000 0.224 27 S C 2.429 177.026 174.600 -0.005 0.000 1.029 27 S CA 0.991 59.191 58.200 -0.001 0.000 0.988 27 S CB -0.262 62.936 63.200 -0.002 0.000 0.838 27 S HN 0.369 nan 8.310 nan 0.000 0.462 28 I N 1.056 121.623 120.570 -0.005 0.000 2.226 28 I HA -0.163 4.007 4.170 0.000 0.000 0.245 28 I C 2.151 178.266 176.117 -0.004 0.000 1.100 28 I CA 1.246 62.542 61.300 -0.008 0.000 1.374 28 I CB -0.312 37.683 38.000 -0.009 0.000 1.057 28 I HN 0.335 nan 8.210 nan 0.000 0.413 29 I N 0.091 120.661 120.570 -0.000 0.000 2.163 29 I HA -0.048 4.122 4.170 0.000 0.000 0.240 29 I C 1.321 177.439 176.117 0.000 0.000 1.081 29 I CA 0.918 62.219 61.300 0.001 0.000 1.353 29 I CB -0.818 37.183 38.000 0.003 0.000 1.054 29 I HN 0.431 nan 8.210 nan 0.000 0.407 30 G N 1.172 109.972 108.800 -0.000 0.000 2.814 30 G HA2 -0.228 3.732 3.960 0.000 0.000 0.677 30 G HA3 -0.228 3.732 3.960 0.000 0.000 0.677 30 G C -0.464 174.436 174.900 0.000 0.000 1.429 30 G CA -0.765 44.335 45.100 -0.001 0.000 0.868 30 G HN 0.282 nan 8.290 nan 0.000 0.553 31 K N 0.736 121.136 120.400 -0.000 0.000 2.484 31 K HA 0.258 4.578 4.320 0.000 0.000 0.280 31 K C 0.866 177.466 176.600 0.001 0.000 1.013 31 K CA 0.749 57.036 56.287 0.000 0.000 1.029 31 K CB 0.260 32.760 32.500 -0.000 0.000 0.902 31 K HN 0.661 nan 8.250 nan 0.000 0.481 32 K N 1.357 121.757 120.400 0.001 0.000 3.130 32 K HA -0.240 4.080 4.320 0.000 0.000 0.282 32 K C 0.611 177.212 176.600 0.001 0.000 1.145 32 K CA 1.040 57.328 56.287 0.001 0.000 0.831 32 K CB -1.798 30.703 32.500 0.001 0.000 1.226 32 K HN 1.127 nan 8.250 nan 0.000 0.478 33 G N -0.183 108.618 108.800 0.001 0.000 2.179 33 G HA2 -0.405 3.555 3.960 0.000 0.000 0.257 33 G HA3 -0.405 3.555 3.960 0.000 0.000 0.257 33 G C 0.680 175.581 174.900 0.001 0.000 1.010 33 G CA 0.904 46.005 45.100 0.002 0.000 0.736 33 G HN 0.714 nan 8.290 nan 0.000 0.513 34 E N -0.255 119.945 120.200 0.001 0.000 2.150 34 E HA -0.072 4.278 4.350 0.000 0.000 0.193 34 E C 2.287 178.888 176.600 0.000 0.000 0.985 34 E CA 1.460 57.860 56.400 0.001 0.000 0.814 34 E CB -0.333 29.367 29.700 0.000 0.000 0.752 34 E HN 0.605 nan 8.360 nan 0.000 0.466 35 S N 0.592 116.292 115.700 -0.001 0.000 2.357 35 S HA -0.098 4.373 4.470 0.000 0.000 0.221 35 S C 2.133 176.733 174.600 -0.001 0.000 1.031 35 S CA 0.957 59.156 58.200 -0.002 0.000 0.982 35 S CB -0.154 63.043 63.200 -0.005 0.000 0.853 35 S HN 0.275 nan 8.310 nan 0.000 0.458 36 V N 1.861 121.775 119.914 0.000 0.000 2.515 36 V HA -0.072 4.048 4.120 0.000 0.000 0.250 36 V C 2.447 178.543 176.094 0.004 0.000 1.058 36 V CA 2.431 64.732 62.300 0.002 0.000 1.064 36 V CB -0.714 31.111 31.823 0.003 0.000 0.675 36 V HN 0.635 nan 8.190 nan 0.000 0.461 37 K N 0.320 120.722 120.400 0.003 0.000 2.032 37 K HA -0.179 4.141 4.320 0.000 0.000 0.209 37 K C 1.273 177.876 176.600 0.005 0.000 1.048 37 K CA 1.269 57.558 56.287 0.004 0.000 0.927 37 K CB -0.116 32.386 32.500 0.003 0.000 0.712 37 K HN 0.456 nan 8.250 nan 0.000 0.441 41 E N 1.260 121.466 120.200 0.010 0.000 2.285 41 E HA -0.067 4.283 4.350 0.000 0.000 0.194 41 E C 0.900 177.507 176.600 0.012 0.000 0.997 41 E CA 0.900 57.306 56.400 0.010 0.000 0.845 41 E CB 0.311 30.016 29.700 0.008 0.000 0.782 41 E HN 0.351 nan 8.360 nan 0.000 0.491 42 E N 0.017 120.226 120.200 0.015 0.000 2.290 42 E HA -0.034 4.316 4.350 0.000 0.000 0.197 42 E C 2.063 178.678 176.600 0.024 0.000 0.948 42 E CA 0.701 57.112 56.400 0.018 0.000 0.895 42 E CB 0.361 30.071 29.700 0.017 0.000 0.865 42 E HN 0.088 nan 8.360 nan 0.000 0.486 43 S N -0.420 115.297 115.700 0.027 0.000 2.458 43 S HA 0.109 4.579 4.470 0.000 0.000 0.223 43 S C 1.829 176.448 174.600 0.031 0.000 1.019 43 S CA 0.618 58.840 58.200 0.037 0.000 0.937 43 S CB 0.285 63.511 63.200 0.043 0.000 0.788 43 S HN 0.323 nan 8.310 nan 0.000 0.511 44 G N 1.072 109.885 108.800 0.022 0.000 2.162 44 G HA2 -0.115 3.846 3.960 0.000 0.000 0.260 44 G HA3 -0.115 3.846 3.960 0.000 0.000 0.260 44 G C 0.208 175.115 174.900 0.011 0.000 0.976 44 G CA 0.183 45.292 45.100 0.016 0.000 0.655 44 G HN 1.311 nan 8.290 nan 0.000 0.533 45 A N -0.280 122.549 122.820 0.014 0.000 2.304 45 A HA 0.788 5.108 4.320 0.000 0.000 0.301 45 A C 0.643 178.231 177.584 0.007 0.000 1.132 45 A CA -0.049 51.993 52.037 0.009 0.000 0.819 45 A CB 0.564 19.574 19.000 0.016 0.000 1.094 45 A HN 0.628 nan 8.150 nan 0.000 0.492 46 R N 1.603 122.104 120.500 0.002 0.000 2.347 46 R HA 0.455 4.795 4.340 0.000 0.000 0.304 46 R C -1.254 175.049 176.300 0.005 0.000 1.072 46 R CA 0.068 56.169 56.100 0.002 0.000 0.980 46 R CB 0.047 30.346 30.300 -0.002 0.000 0.986 46 R HN 0.650 nan 8.270 nan 0.000 0.448 47 I N 3.924 124.499 120.570 0.008 0.000 2.418 47 I HA 0.246 4.416 4.170 0.000 0.000 0.287 47 I C -0.689 175.433 176.117 0.008 0.000 1.008 47 I CA -0.902 60.405 61.300 0.011 0.000 1.104 47 I CB 2.001 40.010 38.000 0.015 0.000 1.264 47 I HN 0.611 nan 8.210 nan 0.000 0.438 48 N N 6.735 125.439 118.700 0.007 0.000 2.321 48 N HA 0.662 5.402 4.740 0.000 0.000 0.299 48 N C -1.424 174.089 175.510 0.006 0.000 1.048 48 N CA -0.433 52.620 53.050 0.005 0.000 0.836 48 N CB 1.629 40.118 38.487 0.003 0.000 1.269 48 N HN 0.474 nan 8.380 nan 0.000 0.486 49 I N 1.996 122.569 120.570 0.005 0.000 2.406 49 I HA 0.291 4.461 4.170 0.000 0.000 0.290 49 I C 0.212 176.331 176.117 0.003 0.000 0.999 49 I CA -0.953 60.350 61.300 0.005 0.000 1.124 49 I CB 1.816 39.819 38.000 0.005 0.000 1.289 49 I HN 0.626 nan 8.210 nan 0.000 0.441 50 S N 4.874 120.576 115.700 0.002 0.000 2.563 50 S HA 0.133 4.603 4.470 0.000 0.000 0.284 50 S C 0.068 174.669 174.600 0.003 0.000 1.331 50 S CA -0.683 57.518 58.200 0.001 0.000 1.047 50 S CB 0.613 63.813 63.200 -0.000 0.000 0.859 50 S HN 0.449 nan 8.310 nan 0.000 0.514 51 E N 1.197 121.398 120.200 0.002 0.000 2.360 51 E HA 0.484 4.834 4.350 0.000 0.000 0.269 51 E C 0.801 177.403 176.600 0.004 0.000 1.022 51 E CA 0.990 57.392 56.400 0.003 0.000 0.887 51 E CB 0.492 30.193 29.700 0.002 0.000 0.990 51 E HN 1.214 nan 8.360 nan 0.000 0.426 52 G N 2.779 111.582 108.800 0.005 0.000 2.907 52 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 52 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 52 G C -0.258 174.647 174.900 0.008 0.000 1.115 52 G CA -0.497 44.607 45.100 0.006 0.000 0.760 52 G HN 0.643 nan 8.290 nan 0.000 0.620 53 N N 0.930 119.635 118.700 0.008 0.000 2.819 53 N HA 0.353 5.093 4.740 0.000 0.000 0.284 53 N C 0.522 176.039 175.510 0.013 0.000 1.196 53 N CA -0.319 52.737 53.050 0.011 0.000 1.114 53 N CB -0.316 38.177 38.487 0.009 0.000 1.437 53 N HN 0.651 nan 8.380 nan 0.000 0.518 54 C N 2.100 121.409 119.300 0.015 0.000 2.401 54 C HA 0.373 4.833 4.460 0.000 0.000 0.356 54 C C -0.641 174.366 174.990 0.028 0.000 1.192 54 C CA -1.298 57.731 59.018 0.018 0.000 2.028 54 C CB 1.372 29.121 27.740 0.014 0.000 2.344 54 C HN 0.539 nan 8.230 nan 0.000 0.525 55 P HA -0.072 nan 4.420 nan 0.000 0.216 55 P C 0.049 177.394 177.300 0.075 0.000 1.150 55 P CA 1.594 64.728 63.100 0.056 0.000 0.837 55 P CB 0.188 31.918 31.700 0.051 0.000 0.786 56 E N -0.366 119.858 120.200 0.040 0.000 2.248 56 E HA 0.402 4.752 4.350 0.000 0.000 0.267 56 E C -0.015 176.583 176.600 -0.004 0.000 0.877 56 E CA -0.535 55.870 56.400 0.007 0.000 0.759 56 E CB 2.303 31.997 29.700 -0.010 0.000 1.182 56 E HN -0.005 nan 8.360 nan 0.000 0.418 57 R N 1.537 122.026 120.500 -0.019 0.000 2.837 57 R HA 0.626 4.966 4.340 0.000 0.000 0.271 57 R C -0.207 176.082 176.300 -0.020 0.000 0.993 57 R CA -0.896 55.198 56.100 -0.011 0.000 0.931 57 R CB 1.597 31.896 30.300 -0.002 0.000 1.206 57 R HN 0.477 nan 8.270 nan 0.000 0.474 58 I N 2.344 122.908 120.570 -0.010 0.000 2.406 58 I HA 0.434 4.604 4.170 0.000 0.000 0.290 58 I C -0.015 176.101 176.117 -0.000 0.000 0.999 58 I CA -0.578 60.717 61.300 -0.008 0.000 1.124 58 I CB 1.648 39.643 38.000 -0.008 0.000 1.289 58 I HN 0.268 nan 8.210 nan 0.000 0.441 59 I N 5.318 125.891 120.570 0.006 0.000 2.354 59 I HA 0.309 4.479 4.170 0.000 0.000 0.292 59 I C -0.272 175.855 176.117 0.018 0.000 0.989 59 I CA -0.284 61.024 61.300 0.014 0.000 1.188 59 I CB 1.807 39.820 38.000 0.022 0.000 1.342 59 I HN 0.501 nan 8.210 nan 0.000 0.457 60 T N 7.418 121.980 114.554 0.013 0.000 2.794 60 T HA 0.587 4.937 4.350 0.000 0.000 0.280 60 T C -0.219 174.489 174.700 0.013 0.000 0.987 60 T CA -0.462 61.643 62.100 0.009 0.000 0.993 60 T CB 1.096 69.965 68.868 0.001 0.000 0.939 60 T HN 0.280 nan 8.240 nan 0.000 0.449 61 L N 2.618 123.849 121.223 0.013 0.000 2.341 61 L HA 0.830 5.170 4.340 0.000 0.000 0.278 61 L C -0.104 176.759 176.870 -0.012 0.000 1.005 61 L CA -1.031 53.816 54.840 0.011 0.000 0.818 61 L CB 1.584 43.661 42.059 0.030 0.000 1.259 61 L HN 0.705 nan 8.230 nan 0.000 0.418 62 A N 2.311 125.122 122.820 -0.014 0.000 2.398 62 A HA 0.979 5.299 4.320 0.000 0.000 0.301 62 A C -0.206 177.361 177.584 -0.028 0.000 1.041 62 A CA 0.042 52.064 52.037 -0.026 0.000 0.711 62 A CB 1.858 20.847 19.000 -0.019 0.000 1.240 62 A HN 0.890 nan 8.150 nan 0.000 0.420 63 G N 1.465 110.239 108.800 -0.043 0.000 2.356 63 G HA2 0.496 4.456 3.960 0.000 0.000 0.288 63 G HA3 0.496 4.456 3.960 0.000 0.000 0.288 63 G C -3.540 171.321 174.900 -0.064 0.000 1.302 63 G CA -0.264 44.812 45.100 -0.041 0.000 0.887 63 G HN 0.655 nan 8.290 nan 0.000 0.521 64 P HA 0.190 nan 4.420 nan 0.000 0.274 64 P C 1.469 178.696 177.300 -0.123 0.000 1.256 64 P CA 0.936 63.993 63.100 -0.072 0.000 0.795 64 P CB 0.484 32.161 31.700 -0.038 0.000 1.038 65 T N -1.275 113.181 114.554 -0.164 0.000 2.699 65 T HA -0.292 4.058 4.350 0.000 0.000 0.268 65 T C 1.452 176.011 174.700 -0.234 0.000 1.036 65 T CA 2.128 64.019 62.100 -0.348 0.000 1.147 65 T CB -1.745 66.955 68.868 -0.279 0.000 0.862 65 T HN 0.595 nan 8.240 nan 0.000 0.446 66 N N 2.985 121.685 118.700 -0.000 0.000 2.061 66 N HA -0.079 4.661 4.740 0.000 0.000 0.193 66 N C 2.147 177.710 175.510 0.088 0.000 1.030 66 N CA 1.408 54.527 53.050 0.115 0.000 0.856 66 N CB -0.722 37.817 38.487 0.086 0.000 1.023 66 N HN 0.555 nan 8.380 nan 0.000 0.424 67 A N 0.728 123.558 122.820 0.018 0.000 1.897 67 A HA 0.028 4.348 4.320 0.000 0.000 0.215 67 A C 2.241 179.837 177.584 0.020 0.000 1.181 67 A CA 0.968 53.018 52.037 0.022 0.000 0.620 67 A CB -0.486 18.515 19.000 0.000 0.000 0.821 67 A HN 0.307 nan 8.150 nan 0.000 0.443 68 I N -0.973 119.559 120.570 -0.064 0.000 2.179 68 I HA -0.191 3.979 4.170 0.000 0.000 0.242 68 I C 2.308 178.451 176.117 0.044 0.000 1.088 68 I CA 1.354 62.603 61.300 -0.084 0.000 1.357 68 I CB -1.689 36.149 38.000 -0.270 0.000 1.051 68 I HN 0.244 nan 8.210 nan 0.000 0.409 69 F N 1.513 121.497 119.950 0.056 0.000 2.134 69 F HA -0.218 4.309 4.527 0.000 0.000 0.299 69 F C 2.584 178.457 175.800 0.122 0.000 1.097 69 F CA 1.461 59.515 58.000 0.089 0.000 1.264 69 F CB -1.021 38.008 39.000 0.049 0.000 1.001 69 F HN 0.050 nan 8.300 nan 0.000 0.479 70 K N 0.687 121.250 120.400 0.272 0.000 2.026 70 K HA -0.065 4.255 4.320 0.000 0.000 0.208 70 K C 2.117 178.801 176.600 0.140 0.000 1.048 70 K CA 1.496 57.884 56.287 0.168 0.000 0.929 70 K CB -0.751 31.817 32.500 0.113 0.000 0.713 70 K HN 0.090 nan 8.250 nan 0.000 0.439 71 A N -0.049 122.853 122.820 0.136 0.000 1.877 71 A HA -0.122 4.198 4.320 0.000 0.000 0.216 71 A C 2.219 179.886 177.584 0.138 0.000 1.186 71 A CA 1.595 53.697 52.037 0.109 0.000 0.620 71 A CB -0.971 18.084 19.000 0.091 0.000 0.822 71 A HN 0.461 nan 8.150 nan 0.000 0.443 72 F N 1.029 121.020 119.950 0.068 0.000 2.134 72 F HA 0.137 4.664 4.527 0.000 0.000 0.299 72 F C 1.747 177.587 175.800 0.067 0.000 1.097 72 F CA 0.284 58.328 58.000 0.072 0.000 1.264 72 F CB -0.648 38.420 39.000 0.114 0.000 1.001 72 F HN 0.312 nan 8.300 nan 0.000 0.479 76 I N 2.122 122.478 120.570 -0.356 0.000 2.163 76 I HA -0.271 3.899 4.170 0.000 0.000 0.243 76 I C 2.012 178.042 176.117 -0.145 0.000 1.085 76 I CA 2.028 63.156 61.300 -0.288 0.000 1.347 76 I CB -1.189 36.608 38.000 -0.339 0.000 1.044 76 I HN 0.304 nan 8.210 nan 0.000 0.408 77 D N 0.702 121.034 120.400 -0.113 0.000 2.149 77 D HA -0.214 4.426 4.640 0.000 0.000 0.198 77 D C 2.139 178.407 176.300 -0.053 0.000 0.990 77 D CA 1.201 55.162 54.000 -0.065 0.000 0.839 77 D CB -0.159 40.613 40.800 -0.045 0.000 0.948 77 D HN 0.151 nan 8.370 nan 0.000 0.460 78 K N 0.724 121.088 120.400 -0.060 0.000 2.057 78 K HA -0.008 4.312 4.320 0.000 0.000 0.207 78 K C 2.031 178.607 176.600 -0.040 0.000 1.049 78 K CA 0.770 57.031 56.287 -0.044 0.000 0.931 78 K CB -0.462 32.013 32.500 -0.042 0.000 0.714 78 K HN 0.151 nan 8.250 nan 0.000 0.440 79 L N 0.381 121.571 121.223 -0.055 0.000 2.291 79 L HA -0.065 4.275 4.340 0.000 0.000 0.214 79 L C 2.048 178.899 176.870 -0.032 0.000 1.120 79 L CA 1.009 55.824 54.840 -0.041 0.000 0.799 79 L CB -0.303 41.724 42.059 -0.052 0.000 0.925 79 L HN 0.271 nan 8.230 nan 0.000 0.446 80 E N -0.086 120.091 120.200 -0.037 0.000 2.107 80 E HA -0.122 4.228 4.350 0.000 0.000 0.191 80 E C 1.049 177.637 176.600 -0.020 0.000 0.982 80 E CA 0.186 56.570 56.400 -0.027 0.000 0.809 80 E CB 0.197 29.880 29.700 -0.029 0.000 0.756 80 E HN 0.448 nan 8.360 nan 0.000 0.459 81 E N 0.000 120.187 120.200 -0.021 0.000 2.725 81 E HA 0.000 4.350 4.350 0.000 0.000 0.291 81 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 81 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 81 E HN 0.000 nan 8.360 nan 0.000 0.440