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 2pk7_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKLLDILACP ICKGPLKLSA DKTELISKGA GLAYPIRDGI PVXLESEART DATA SEQUENCE LTTEERLDKL EHHH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.701 174.700 0.001 0.000 1.109 3 T CA 0.000 62.100 62.100 0.001 0.000 1.349 3 T CB 0.000 68.869 68.868 0.001 0.000 0.612 4 K N 0.751 121.152 120.400 0.002 0.000 2.552 4 K HA 0.442 4.627 4.320 -0.226 0.000 0.276 4 K C 1.449 178.050 176.600 0.002 0.000 0.960 4 K CA 0.713 57.001 56.287 0.002 0.000 0.961 4 K CB -0.281 32.220 32.500 0.003 0.000 0.902 4 K HN 1.526 nan 8.250 nan 0.000 0.515 5 L N 1.175 122.400 121.223 0.002 0.000 2.056 5 L HA -0.004 4.200 4.340 -0.226 0.000 0.207 5 L C 2.389 179.260 176.870 0.003 0.000 1.078 5 L CA 1.578 56.419 54.840 0.001 0.000 0.749 5 L CB -0.419 41.640 42.059 0.001 0.000 0.901 5 L HN 0.740 nan 8.230 nan 0.000 0.433 6 L N -0.416 120.810 121.223 0.006 0.000 2.349 6 L HA -0.208 3.997 4.340 -0.226 0.000 0.220 6 L C 1.672 178.547 176.870 0.008 0.000 1.130 6 L CA 0.914 55.760 54.840 0.009 0.000 0.791 6 L CB -0.676 41.390 42.059 0.011 0.000 0.918 6 L HN 0.376 nan 8.230 nan 0.000 0.444 7 D N -0.314 120.089 120.400 0.006 0.000 2.289 7 D HA -0.023 4.482 4.640 -0.226 0.000 0.207 7 D C 2.085 178.387 176.300 0.003 0.000 0.966 7 D CA 0.986 54.989 54.000 0.005 0.000 0.868 7 D CB 0.361 41.163 40.800 0.004 0.000 0.943 7 D HN 0.388 nan 8.370 nan 0.000 0.514 8 I N 0.227 120.798 120.570 0.002 0.000 3.265 8 I HA 0.014 4.049 4.170 -0.226 0.000 0.282 8 I C 0.818 176.932 176.117 -0.003 0.000 1.207 8 I CA 0.145 61.445 61.300 -0.001 0.000 1.449 8 I CB 0.439 38.437 38.000 -0.003 0.000 1.121 8 I HN -0.220 nan 8.210 nan 0.000 0.442 9 L N 1.465 122.686 121.223 -0.002 0.000 2.371 9 L HA 0.562 4.767 4.340 -0.226 0.000 0.272 9 L C 0.046 176.916 176.870 -0.000 0.000 1.124 9 L CA -0.413 54.423 54.840 -0.007 0.000 0.816 9 L CB 0.898 42.953 42.059 -0.007 0.000 1.129 9 L HN 0.059 nan 8.230 nan 0.000 0.448 10 A N 1.763 124.579 122.820 -0.008 0.000 2.454 10 A HA 0.440 4.624 4.320 -0.226 0.000 0.302 10 A C -0.752 176.833 177.584 0.002 0.000 1.079 10 A CA -0.572 51.468 52.037 0.006 0.000 0.731 10 A CB 1.523 20.525 19.000 0.003 0.000 1.299 10 A HN 0.835 nan 8.150 nan 0.000 0.413 11 C N 3.708 123.036 119.300 0.047 0.000 2.634 11 C HA 0.365 4.690 4.460 -0.226 0.000 0.418 11 C C -0.570 174.434 174.990 0.024 0.000 1.373 11 C CA -0.624 58.449 59.018 0.092 0.000 1.756 11 C CB 0.048 27.894 27.740 0.177 0.000 2.589 11 C HN 0.641 nan 8.230 nan 0.000 0.602 12 P HA -0.090 nan 4.420 nan 0.000 0.226 12 P C 1.438 178.747 177.300 0.015 0.000 1.153 12 P CA 1.378 64.446 63.100 -0.054 0.000 0.777 12 P CB 0.047 31.660 31.700 -0.144 0.000 0.794 13 I N 0.482 121.100 120.570 0.080 0.000 2.368 13 I HA -0.078 3.957 4.170 -0.226 0.000 0.238 13 I C 2.700 178.850 176.117 0.055 0.000 1.076 13 I CA 1.359 62.707 61.300 0.080 0.000 1.397 13 I CB -1.604 36.469 38.000 0.121 0.000 1.141 13 I HN 0.136 nan 8.210 nan 0.000 0.430 14 C N -0.252 119.086 119.300 0.064 0.000 2.780 14 C HA 0.276 4.600 4.460 -0.226 0.000 0.267 14 C C 1.200 176.211 174.990 0.035 0.000 1.266 14 C CA -0.363 58.681 59.018 0.043 0.000 1.709 14 C CB -0.140 27.625 27.740 0.041 0.000 1.975 14 C HN 0.522 nan 8.230 nan 0.000 0.582 15 K N 0.317 120.740 120.400 0.038 0.000 3.341 15 K HA -0.120 4.065 4.320 -0.226 0.000 0.305 15 K C 0.535 177.151 176.600 0.027 0.000 1.270 15 K CA 1.110 57.413 56.287 0.026 0.000 0.897 15 K CB -2.492 30.017 32.500 0.016 0.000 1.264 15 K HN 0.838 nan 8.250 nan 0.000 0.468 16 G N 1.527 110.349 108.800 0.037 0.000 2.557 16 G HA2 0.527 4.351 3.960 -0.226 0.000 0.292 16 G HA3 0.527 4.351 3.960 -0.226 0.000 0.292 16 G C -2.208 172.714 174.900 0.037 0.000 1.237 16 G CA -0.908 44.211 45.100 0.032 0.000 0.978 16 G HN -0.027 nan 8.290 nan 0.000 0.498 17 P HA 0.213 nan 4.420 nan 0.000 0.271 17 P C -0.769 176.558 177.300 0.045 0.000 1.233 17 P CA 0.022 63.141 63.100 0.031 0.000 0.789 17 P CB 1.087 32.800 31.700 0.021 0.000 0.951 18 L N 0.922 122.173 121.223 0.046 0.000 2.381 18 L HA 0.516 4.720 4.340 -0.226 0.000 0.268 18 L C 0.442 177.336 176.870 0.041 0.000 0.997 18 L CA -0.760 54.117 54.840 0.062 0.000 0.818 18 L CB 2.243 44.352 42.059 0.084 0.000 1.310 18 L HN 0.268 nan 8.230 nan 0.000 0.416 19 K N 2.216 122.638 120.400 0.037 0.000 2.378 19 K HA 0.481 4.666 4.320 -0.226 0.000 0.252 19 K C -1.270 175.345 176.600 0.025 0.000 0.931 19 K CA -1.047 55.254 56.287 0.024 0.000 0.794 19 K CB 2.822 35.330 32.500 0.013 0.000 1.181 19 K HN 0.224 nan 8.250 nan 0.000 0.425 20 L N 2.882 124.118 121.223 0.020 0.000 2.410 20 L HA 0.076 4.281 4.340 -0.226 0.000 0.273 20 L C 0.254 177.131 176.870 0.012 0.000 1.152 20 L CA 0.524 55.376 54.840 0.020 0.000 0.855 20 L CB 0.634 42.702 42.059 0.016 0.000 1.129 20 L HN 0.781 nan 8.230 nan 0.000 0.463 21 S N 3.888 119.595 115.700 0.011 0.000 2.596 21 S HA 0.351 4.686 4.470 -0.226 0.000 0.260 21 S C 1.411 176.012 174.600 0.002 0.000 1.336 21 S CA -0.135 58.067 58.200 0.004 0.000 0.993 21 S CB 0.572 63.772 63.200 0.001 0.000 0.923 21 S HN 0.926 nan 8.310 nan 0.000 0.567 22 A N 1.505 124.325 122.820 -0.001 0.000 1.865 22 A HA -0.161 4.024 4.320 -0.226 0.000 0.217 22 A C 1.681 179.264 177.584 -0.000 0.000 1.191 22 A CA 1.893 53.929 52.037 -0.002 0.000 0.623 22 A CB -1.401 17.596 19.000 -0.004 0.000 0.826 22 A HN 1.004 nan 8.150 nan 0.000 0.444 23 D N -2.045 118.355 120.400 -0.000 0.000 2.336 23 D HA 0.084 4.588 4.640 -0.226 0.000 0.229 23 D C 0.391 176.693 176.300 0.004 0.000 1.061 23 D CA 0.485 54.486 54.000 0.001 0.000 0.875 23 D CB -0.285 40.515 40.800 0.000 0.000 0.904 23 D HN 0.319 nan 8.370 nan 0.000 0.525 24 K N -1.530 118.873 120.400 0.005 0.000 3.209 24 K HA -0.186 3.998 4.320 -0.226 0.000 0.289 24 K C 0.918 177.525 176.600 0.012 0.000 1.191 24 K CA 1.465 57.758 56.287 0.009 0.000 0.851 24 K CB -2.722 29.782 32.500 0.007 0.000 1.242 24 K HN 0.515 nan 8.250 nan 0.000 0.480 25 T N -2.940 111.621 114.554 0.012 0.000 3.069 25 T HA 0.285 4.499 4.350 -0.226 0.000 0.252 25 T C 0.146 174.859 174.700 0.022 0.000 1.053 25 T CA -0.191 61.918 62.100 0.015 0.000 0.964 25 T CB 0.254 69.129 68.868 0.011 0.000 1.005 25 T HN 0.271 nan 8.240 nan 0.000 0.532 26 E N 0.301 120.516 120.200 0.024 0.000 2.413 26 E HA 0.553 4.768 4.350 -0.226 0.000 0.277 26 E C -1.618 175.010 176.600 0.048 0.000 0.958 26 E CA -0.929 55.492 56.400 0.036 0.000 0.779 26 E CB 2.246 31.954 29.700 0.013 0.000 1.278 26 E HN 0.126 nan 8.360 nan 0.000 0.456 27 L N 2.922 124.199 121.223 0.089 0.000 2.295 27 L HA 0.503 4.708 4.340 -0.226 0.000 0.281 27 L C -0.263 176.662 176.870 0.091 0.000 1.018 27 L CA -0.615 54.291 54.840 0.111 0.000 0.841 27 L CB 0.858 43.019 42.059 0.171 0.000 1.218 27 L HN 0.455 nan 8.230 nan 0.000 0.424 28 I N 1.976 122.563 120.570 0.030 0.000 2.428 28 I HA 0.270 4.304 4.170 -0.226 0.000 0.289 28 I C 0.117 176.231 176.117 -0.004 0.000 1.019 28 I CA 0.256 61.538 61.300 -0.029 0.000 1.351 28 I CB 1.657 39.636 38.000 -0.034 0.000 1.412 28 I HN 0.548 nan 8.210 nan 0.000 0.513 29 S N 5.604 121.266 115.700 -0.063 0.000 2.426 29 S HA 0.399 4.733 4.470 -0.226 0.000 0.236 29 S C 0.871 175.451 174.600 -0.033 0.000 1.368 29 S CA -0.082 58.115 58.200 -0.005 0.000 1.154 29 S CB 0.895 64.122 63.200 0.044 0.000 1.037 29 S HN 0.853 nan 8.310 nan 0.000 0.481 30 K N 2.713 123.104 120.400 -0.015 0.000 2.147 30 K HA 0.033 4.218 4.320 -0.226 0.000 0.205 30 K C 2.069 178.664 176.600 -0.009 0.000 1.049 30 K CA 1.630 57.907 56.287 -0.017 0.000 0.936 30 K CB -1.414 31.081 32.500 -0.008 0.000 0.722 30 K HN 0.807 nan 8.250 nan 0.000 0.446 31 G N -0.314 108.489 108.800 0.006 0.000 2.470 31 G HA2 0.127 3.952 3.960 -0.226 0.000 0.220 31 G HA3 0.127 3.952 3.960 -0.226 0.000 0.220 31 G C 1.609 176.515 174.900 0.010 0.000 1.121 31 G CA 1.155 46.261 45.100 0.012 0.000 0.766 31 G HN 0.859 nan 8.290 nan 0.000 0.553 32 A N -1.024 121.798 122.820 0.004 0.000 2.382 32 A HA 0.528 4.712 4.320 -0.226 0.000 0.228 32 A C 1.805 179.367 177.584 -0.036 0.000 1.217 32 A CA 1.126 53.161 52.037 -0.002 0.000 0.923 32 A CB 0.022 19.037 19.000 0.026 0.000 0.979 32 A HN 1.494 nan 8.150 nan 0.000 0.515 33 G N -0.356 108.414 108.800 -0.050 0.000 2.198 33 G HA2 -0.201 3.624 3.960 -0.226 0.000 0.257 33 G HA3 -0.201 3.624 3.960 -0.226 0.000 0.257 33 G C -0.123 174.714 174.900 -0.105 0.000 1.042 33 G CA 0.745 45.808 45.100 -0.062 0.000 0.791 33 G HN 0.554 nan 8.290 nan 0.000 0.502 34 L N -1.085 120.031 121.223 -0.177 0.000 2.350 34 L HA 0.891 5.096 4.340 -0.226 0.000 0.260 34 L C 0.210 176.835 176.870 -0.408 0.000 1.015 34 L CA -0.879 53.780 54.840 -0.301 0.000 0.821 34 L CB 2.373 44.175 42.059 -0.428 0.000 1.370 34 L HN 0.353 nan 8.230 nan 0.000 0.416 35 A N 0.953 123.539 122.820 -0.390 0.000 2.335 35 A HA 0.726 4.911 4.320 -0.226 0.000 0.304 35 A C -1.644 175.751 177.584 -0.316 0.000 1.118 35 A CA -0.335 51.521 52.037 -0.301 0.000 0.757 35 A CB 0.522 19.444 19.000 -0.131 0.000 1.188 35 A HN 0.485 nan 8.150 nan 0.000 0.460 36 Y N 3.629 123.929 120.300 -0.001 0.000 2.327 36 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 36 Y C -1.864 174.035 175.900 -0.001 0.000 1.035 36 Y CA -2.359 55.741 58.100 -0.001 0.000 1.165 36 Y CB 0.796 39.256 38.460 -0.001 0.000 1.181 36 Y HN 0.490 nan 8.280 nan 0.000 0.494 37 P HA 0.205 nan 4.420 nan 0.000 0.275 37 P C -0.557 176.786 177.300 0.072 0.000 1.228 37 P CA -0.007 63.139 63.100 0.077 0.000 0.786 37 P CB 1.548 33.280 31.700 0.054 0.000 0.927 38 I N 3.487 124.086 120.570 0.048 0.000 2.328 38 I HA 0.328 4.362 4.170 -0.226 0.000 0.287 38 I C 0.780 176.912 176.117 0.025 0.000 1.012 38 I CA -0.537 60.784 61.300 0.035 0.000 1.195 38 I CB 1.011 39.029 38.000 0.030 0.000 1.350 38 I HN 0.136 nan 8.210 nan 0.000 0.464 39 R N 4.602 125.114 120.500 0.021 0.000 2.337 39 R HA 0.240 4.444 4.340 -0.226 0.000 0.319 39 R C -0.567 175.739 176.300 0.011 0.000 0.954 39 R CA -0.746 55.364 56.100 0.016 0.000 0.840 39 R CB 0.876 31.186 30.300 0.016 0.000 1.164 39 R HN 0.529 nan 8.270 nan 0.000 0.472 40 D N 2.568 122.973 120.400 0.009 0.000 2.697 40 D HA -0.182 4.323 4.640 -0.226 0.000 0.235 40 D C 0.864 177.168 176.300 0.005 0.000 1.167 40 D CA 1.913 55.916 54.000 0.006 0.000 0.656 40 D CB -0.873 39.930 40.800 0.005 0.000 1.025 40 D HN 1.009 nan 8.370 nan 0.000 0.419 41 G N -0.744 108.060 108.800 0.006 0.000 2.162 41 G HA2 -0.264 3.561 3.960 -0.226 0.000 0.260 41 G HA3 -0.264 3.561 3.960 -0.226 0.000 0.260 41 G C 0.279 175.182 174.900 0.004 0.000 0.976 41 G CA 0.365 45.468 45.100 0.005 0.000 0.655 41 G HN 0.540 nan 8.290 nan 0.000 0.533 42 I N 1.589 122.163 120.570 0.005 0.000 2.418 42 I HA 0.353 4.387 4.170 -0.226 0.000 0.287 42 I C -2.273 173.848 176.117 0.007 0.000 1.008 42 I CA -3.126 58.175 61.300 0.002 0.000 1.104 42 I CB 1.729 39.729 38.000 -0.000 0.000 1.264 42 I HN -0.126 nan 8.210 nan 0.000 0.438 43 P HA 0.223 nan 4.420 nan 0.000 0.280 43 P C -0.108 177.187 177.300 -0.008 0.000 1.386 43 P CA -0.032 63.073 63.100 0.009 0.000 0.899 43 P CB 1.153 32.853 31.700 -0.001 0.000 1.098 47 E N 0.783 121.101 120.200 0.196 0.000 2.110 47 E HA -0.196 4.019 4.350 -0.226 0.000 0.193 47 E C 1.636 178.293 176.600 0.095 0.000 0.988 47 E CA 1.849 58.351 56.400 0.169 0.000 0.804 47 E CB 0.271 30.037 29.700 0.110 0.000 0.745 47 E HN 0.719 nan 8.360 nan 0.000 0.458 48 S N 0.064 115.807 115.700 0.072 0.000 2.469 48 S HA -0.112 4.222 4.470 -0.226 0.000 0.238 48 S C 1.401 176.030 174.600 0.047 0.000 0.998 48 S CA 0.896 59.123 58.200 0.046 0.000 0.957 48 S CB 0.022 63.242 63.200 0.035 0.000 0.764 48 S HN 0.231 nan 8.310 nan 0.000 0.514 49 E N 0.859 121.102 120.200 0.072 0.000 2.498 49 E HA 0.461 4.675 4.350 -0.226 0.000 0.203 49 E C 0.644 177.287 176.600 0.071 0.000 1.013 49 E CA 0.301 56.741 56.400 0.067 0.000 0.927 49 E CB 0.616 30.359 29.700 0.072 0.000 1.012 49 E HN 0.634 nan 8.360 nan 0.000 0.482 50 A N 1.480 124.345 122.820 0.075 0.000 2.287 50 A HA 0.471 4.656 4.320 -0.226 0.000 0.273 50 A C 0.301 177.860 177.584 -0.043 0.000 1.091 50 A CA -0.375 51.662 52.037 0.000 0.000 0.817 50 A CB 0.614 19.546 19.000 -0.113 0.000 1.069 50 A HN 0.058 nan 8.150 nan 0.000 0.492 51 R N 0.330 120.781 120.500 -0.080 0.000 2.346 51 R HA 0.435 4.640 4.340 -0.226 0.000 0.311 51 R C -0.088 176.156 176.300 -0.094 0.000 0.983 51 R CA 0.095 56.156 56.100 -0.065 0.000 0.880 51 R CB 0.937 31.206 30.300 -0.052 0.000 1.100 51 R HN 0.856 nan 8.270 nan 0.000 0.453 52 T N 3.294 117.807 114.554 -0.068 0.000 2.869 52 T HA 0.232 4.446 4.350 -0.226 0.000 0.295 52 T C 0.610 175.273 174.700 -0.062 0.000 0.987 52 T CA -0.671 61.387 62.100 -0.070 0.000 1.109 52 T CB 0.459 69.299 68.868 -0.046 0.000 0.932 52 T HN 0.450 nan 8.240 nan 0.000 0.518 53 L N 4.375 125.557 121.223 -0.068 0.000 2.485 53 L HA 0.234 4.439 4.340 -0.226 0.000 0.275 53 L C 1.718 178.566 176.870 -0.037 0.000 1.207 53 L CA -0.659 54.148 54.840 -0.054 0.000 0.855 53 L CB 0.115 42.141 42.059 -0.055 0.000 1.114 53 L HN 0.940 nan 8.230 nan 0.000 0.485 54 T N -1.559 112.977 114.554 -0.030 0.000 2.726 54 T HA 0.058 4.273 4.350 -0.226 0.000 0.294 54 T C 1.217 175.906 174.700 -0.019 0.000 1.013 54 T CA -0.343 61.744 62.100 -0.022 0.000 0.996 54 T CB 0.806 69.663 68.868 -0.018 0.000 1.016 54 T HN 0.639 nan 8.240 nan 0.000 0.529 55 T N 0.663 115.208 114.554 -0.015 0.000 2.708 55 T HA -0.031 4.184 4.350 -0.226 0.000 0.266 55 T C 2.604 177.298 174.700 -0.011 0.000 1.037 55 T CA 1.907 64.000 62.100 -0.012 0.000 1.146 55 T CB -1.018 67.844 68.868 -0.009 0.000 0.865 55 T HN 0.861 nan 8.240 nan 0.000 0.435 56 E N 1.847 122.040 120.200 -0.011 0.000 2.110 56 E HA -0.202 4.013 4.350 -0.226 0.000 0.193 56 E C 1.852 178.445 176.600 -0.011 0.000 0.988 56 E CA 1.507 57.901 56.400 -0.010 0.000 0.804 56 E CB -0.851 28.843 29.700 -0.009 0.000 0.745 56 E HN 0.776 nan 8.360 nan 0.000 0.458 57 E N -0.323 119.868 120.200 -0.015 0.000 2.150 57 E HA -0.108 4.107 4.350 -0.226 0.000 0.193 57 E C 2.419 179.009 176.600 -0.017 0.000 0.985 57 E CA 0.980 57.369 56.400 -0.017 0.000 0.814 57 E CB -0.089 29.597 29.700 -0.024 0.000 0.752 57 E HN 0.433 nan 8.360 nan 0.000 0.466 58 R N 0.369 120.859 120.500 -0.016 0.000 2.236 58 R HA 0.077 4.282 4.340 -0.226 0.000 0.208 58 R C 0.839 177.134 176.300 -0.009 0.000 1.036 58 R CA 0.140 56.232 56.100 -0.014 0.000 1.001 58 R CB -0.077 30.213 30.300 -0.016 0.000 0.896 58 R HN 0.075 nan 8.270 nan 0.000 0.464 59 L N 1.045 122.264 121.223 -0.007 0.000 2.472 59 L HA 0.042 4.246 4.340 -0.226 0.000 0.260 59 L C 0.402 177.271 176.870 -0.001 0.000 1.209 59 L CA -0.243 54.596 54.840 -0.002 0.000 0.817 59 L CB 0.332 42.390 42.059 -0.001 0.000 1.106 59 L HN 0.021 nan 8.230 nan 0.000 0.479 60 D N 1.192 121.594 120.400 0.003 0.000 2.350 60 D HA 0.118 4.622 4.640 -0.226 0.000 0.249 60 D C 0.194 176.495 176.300 0.002 0.000 1.119 60 D CA -0.013 53.989 54.000 0.004 0.000 0.886 60 D CB 1.208 42.015 40.800 0.011 0.000 1.195 60 D HN 0.446 nan 8.370 nan 0.000 0.437 61 K N 1.428 121.825 120.400 -0.005 0.000 2.419 61 K HA 0.422 4.607 4.320 -0.226 0.000 0.282 61 K C 0.206 176.796 176.600 -0.017 0.000 1.056 61 K CA -0.137 56.143 56.287 -0.013 0.000 1.035 61 K CB -0.673 31.814 32.500 -0.020 0.000 0.921 61 K HN 0.480 nan 8.250 nan 0.000 0.472 62 L N 2.809 124.027 121.223 -0.008 0.000 2.268 62 L HA 0.335 4.540 4.340 -0.226 0.000 0.289 62 L C 1.216 178.061 176.870 -0.041 0.000 1.064 62 L CA -0.277 54.564 54.840 0.001 0.000 0.824 62 L CB -0.122 41.959 42.059 0.037 0.000 1.202 62 L HN 1.067 nan 8.230 nan 0.000 0.433 63 E N 0.955 121.059 120.200 -0.160 0.000 2.005 63 E HA -0.056 4.159 4.350 -0.226 0.000 0.191 63 E C 0.473 176.984 176.600 -0.148 0.000 0.987 63 E CA 1.514 57.763 56.400 -0.252 0.000 0.814 63 E CB 0.135 29.538 29.700 -0.495 0.000 0.772 63 E HN 0.962 nan 8.360 nan 0.000 0.453 64 H N -2.001 117.104 119.070 0.059 0.000 2.490 64 H HA 0.223 4.644 4.556 -0.225 0.000 0.354 64 H C 1.140 176.561 175.328 0.155 0.000 1.365 64 H CA 0.087 56.191 56.048 0.092 0.000 1.413 64 H CB -0.149 29.611 29.762 -0.004 0.000 1.631 64 H HN 0.158 nan 8.280 nan 0.000 0.607 65 H N -1.407 117.763 119.070 0.168 0.000 2.357 65 H HA -0.036 4.385 4.556 -0.226 0.000 0.301 65 H C 0.899 176.266 175.328 0.064 0.000 1.082 65 H CA 1.073 57.169 56.048 0.080 0.000 1.342 65 H CB 0.065 29.856 29.762 0.048 0.000 1.389 65 H HN 0.808 nan 8.280 nan 0.000 0.511 66 H N 0.000 119.186 119.070 0.194 0.000 2.539 66 H HA 0.000 4.421 4.556 -0.226 0.000 0.296 66 H CA 0.000 56.113 56.048 0.108 0.000 1.023 66 H CB 0.000 29.803 29.762 0.068 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496