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 2zwk_1_B DATA FIRST_RESID 6 DATA SEQUENCE ATETATRDQL TKEAFQNPDN QKVNIDELGN AIPSGVLKDD VVANIEEQAK DATA SEQUENCE AAGEEAKQQA IEN 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.583 177.584 -0.002 0.000 1.274 6 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 7 T N -0.599 113.953 114.554 -0.003 0.000 2.976 7 T HA -0.030 4.320 4.350 0.000 0.000 0.257 7 T C 1.475 176.173 174.700 -0.005 0.000 1.051 7 T CA 1.968 64.066 62.100 -0.003 0.000 1.141 7 T CB -0.616 68.250 68.868 -0.004 0.000 0.881 7 T HN 0.723 nan 8.240 nan 0.000 0.461 8 E N 0.719 120.916 120.200 -0.005 0.000 2.130 8 E HA -0.182 4.168 4.350 0.000 0.000 0.196 8 E C 2.051 178.647 176.600 -0.007 0.000 0.998 8 E CA 1.804 58.200 56.400 -0.007 0.000 0.806 8 E CB -1.182 28.513 29.700 -0.007 0.000 0.738 8 E HN 0.383 nan 8.360 nan 0.000 0.459 9 T N 1.168 115.719 114.554 -0.005 0.000 2.594 9 T HA -0.308 4.042 4.350 0.000 0.000 0.266 9 T C 2.004 176.702 174.700 -0.005 0.000 1.070 9 T CA 2.445 64.543 62.100 -0.004 0.000 1.166 9 T CB -0.488 68.379 68.868 -0.002 0.000 0.862 9 T HN 0.505 nan 8.240 nan 0.000 0.436 10 A N 0.727 123.544 122.820 -0.004 0.000 1.897 10 A HA -0.039 4.281 4.320 0.000 0.000 0.215 10 A C 2.544 180.123 177.584 -0.008 0.000 1.181 10 A CA 1.891 53.925 52.037 -0.004 0.000 0.620 10 A CB -1.115 17.883 19.000 -0.003 0.000 0.821 10 A HN 0.494 nan 8.150 nan 0.000 0.443 11 T N -0.305 114.243 114.554 -0.010 0.000 2.869 11 T HA -0.197 4.153 4.350 0.000 0.000 0.270 11 T C 1.899 176.587 174.700 -0.020 0.000 1.082 11 T CA 1.798 63.890 62.100 -0.014 0.000 1.123 11 T CB -0.257 68.603 68.868 -0.013 0.000 0.856 11 T HN 0.570 nan 8.240 nan 0.000 0.499 12 R N 1.407 121.896 120.500 -0.018 0.000 2.078 12 R HA -0.071 4.269 4.340 0.000 0.000 0.224 12 R C 1.923 178.206 176.300 -0.029 0.000 1.149 12 R CA 1.826 57.912 56.100 -0.024 0.000 0.916 12 R CB -0.625 29.665 30.300 -0.017 0.000 0.821 12 R HN 0.128 nan 8.270 nan 0.000 0.434 13 D N -0.064 120.325 120.400 -0.017 0.000 2.280 13 D HA -0.208 4.432 4.640 0.000 0.000 0.206 13 D C 1.637 177.929 176.300 -0.013 0.000 0.988 13 D CA 1.248 55.242 54.000 -0.010 0.000 0.886 13 D CB -0.046 40.755 40.800 0.002 0.000 0.914 13 D HN 0.439 nan 8.370 nan 0.000 0.473 14 Q N -0.540 119.250 119.800 -0.017 0.000 2.204 14 Q HA 0.068 4.408 4.340 0.000 0.000 0.198 14 Q C 1.939 177.920 176.000 -0.032 0.000 0.946 14 Q CA 0.243 56.036 55.803 -0.016 0.000 0.859 14 Q CB 0.222 28.954 28.738 -0.011 0.000 0.946 14 Q HN 0.280 nan 8.270 nan 0.000 0.474 15 L N -0.370 120.826 121.223 -0.045 0.000 2.179 15 L HA -0.054 4.286 4.340 0.000 0.000 0.208 15 L C 2.377 179.178 176.870 -0.115 0.000 1.096 15 L CA 0.956 55.757 54.840 -0.065 0.000 0.779 15 L CB -0.383 41.641 42.059 -0.058 0.000 0.922 15 L HN 0.210 nan 8.230 nan 0.000 0.443 16 T N 0.460 114.941 114.554 -0.122 0.000 2.746 16 T HA -0.197 4.153 4.350 0.000 0.000 0.267 16 T C 1.881 176.422 174.700 -0.265 0.000 1.039 16 T CA 1.858 63.829 62.100 -0.215 0.000 1.142 16 T CB 0.014 68.799 68.868 -0.138 0.000 0.866 16 T HN 0.431 nan 8.240 nan 0.000 0.444 17 K N 0.714 121.056 120.400 -0.097 0.000 2.116 17 K HA 0.028 4.348 4.320 0.000 0.000 0.203 17 K C 2.051 178.642 176.600 -0.014 0.000 1.052 17 K CA 1.396 57.682 56.287 -0.002 0.000 0.952 17 K CB -0.180 32.348 32.500 0.048 0.000 0.729 17 K HN 0.145 nan 8.250 nan 0.000 0.446 18 E N 0.704 120.879 120.200 -0.042 0.000 2.265 18 E HA -0.101 4.249 4.350 0.000 0.000 0.196 18 E C 1.704 178.276 176.600 -0.047 0.000 0.996 18 E CA 1.163 57.547 56.400 -0.028 0.000 0.832 18 E CB -0.073 29.608 29.700 -0.031 0.000 0.756 18 E HN 0.514 nan 8.360 nan 0.000 0.491 19 A N -0.304 122.436 122.820 -0.134 0.000 1.930 19 A HA -0.026 4.294 4.320 0.000 0.000 0.215 19 A C 1.429 178.959 177.584 -0.089 0.000 1.176 19 A CA 0.480 52.412 52.037 -0.174 0.000 0.632 19 A CB -0.470 18.334 19.000 -0.328 0.000 0.819 19 A HN 0.339 nan 8.150 nan 0.000 0.445 20 F N 0.065 120.015 119.950 -0.000 0.000 2.726 20 F HA 0.057 4.584 4.527 -0.000 0.000 0.296 20 F C 2.040 177.840 175.800 -0.000 0.000 1.250 20 F CA 0.183 58.183 58.000 -0.000 0.000 1.434 20 F CB 0.121 39.120 39.000 -0.000 0.000 1.043 20 F HN 0.396 nan 8.300 nan 0.000 0.508 21 Q N 0.038 119.925 119.800 0.144 0.000 2.402 21 Q HA 0.021 4.361 4.340 0.000 0.000 0.231 21 Q C 0.278 176.320 176.000 0.070 0.000 0.888 21 Q CA 0.108 55.964 55.803 0.089 0.000 0.938 21 Q CB 0.526 29.295 28.738 0.051 0.000 1.086 21 Q HN 0.156 nan 8.270 nan 0.000 0.543 22 N N 0.873 119.615 118.700 0.069 0.000 2.469 22 N HA 0.194 4.934 4.740 0.000 0.000 0.253 22 N C -2.265 173.288 175.510 0.072 0.000 0.970 22 N CA -1.950 51.131 53.050 0.052 0.000 0.940 22 N CB 1.761 40.265 38.487 0.028 0.000 1.128 22 N HN -0.109 nan 8.380 nan 0.000 0.503 23 P HA -0.114 nan 4.420 nan 0.000 0.216 23 P C -0.061 177.276 177.300 0.062 0.000 1.157 23 P CA 1.335 64.474 63.100 0.066 0.000 0.880 23 P CB 0.201 31.925 31.700 0.040 0.000 0.791 24 D N -1.518 118.907 120.400 0.042 0.000 2.429 24 D HA -0.114 4.526 4.640 0.000 0.000 0.230 24 D C 1.098 177.418 176.300 0.034 0.000 1.005 24 D CA 0.680 54.699 54.000 0.033 0.000 0.963 24 D CB -0.764 40.049 40.800 0.021 0.000 0.872 24 D HN 0.263 nan 8.370 nan 0.000 0.524 25 N N -0.423 118.308 118.700 0.051 0.000 2.273 25 N HA -0.000 4.740 4.740 0.000 0.000 0.192 25 N C 0.270 175.835 175.510 0.091 0.000 1.132 25 N CA -0.040 53.036 53.050 0.042 0.000 0.887 25 N CB 0.549 39.041 38.487 0.009 0.000 1.048 25 N HN 0.261 nan 8.380 nan 0.000 0.490 26 Q N 1.125 121.007 119.800 0.136 0.000 2.259 26 Q HA 0.215 4.555 4.340 0.000 0.000 0.249 26 Q C -0.348 175.710 176.000 0.097 0.000 0.914 26 Q CA -0.218 55.693 55.803 0.179 0.000 0.904 26 Q CB 1.279 30.121 28.738 0.173 0.000 1.213 26 Q HN -0.037 nan 8.270 nan 0.000 0.428 27 K N 0.889 121.344 120.400 0.091 0.000 2.107 27 K HA 0.377 4.697 4.320 0.000 0.000 0.251 27 K C -0.847 175.774 176.600 0.034 0.000 1.012 27 K CA -0.504 55.815 56.287 0.052 0.000 0.920 27 K CB 1.114 33.642 32.500 0.048 0.000 1.033 27 K HN 0.337 nan 8.250 nan 0.000 0.478 28 V N 1.687 121.614 119.914 0.022 0.000 2.715 28 V HA 0.322 4.442 4.120 0.000 0.000 0.310 28 V C -0.542 175.555 176.094 0.006 0.000 1.054 28 V CA -1.040 61.267 62.300 0.011 0.000 0.928 28 V CB 1.854 33.683 31.823 0.010 0.000 1.007 28 V HN 0.714 nan 8.190 nan 0.000 0.437 29 N N 1.817 120.517 118.700 -0.001 0.000 2.328 29 N HA 0.670 5.410 4.740 0.000 0.000 0.299 29 N C -1.298 174.210 175.510 -0.004 0.000 1.179 29 N CA -0.611 52.437 53.050 -0.003 0.000 0.793 29 N CB 1.809 40.291 38.487 -0.007 0.000 1.366 29 N HN 0.455 nan 8.380 nan 0.000 0.493 30 I N 1.119 121.687 120.570 -0.003 0.000 2.404 30 I HA 0.293 4.463 4.170 0.000 0.000 0.293 30 I C 0.107 176.221 176.117 -0.004 0.000 0.992 30 I CA -0.842 60.456 61.300 -0.003 0.000 1.149 30 I CB 1.164 39.163 38.000 -0.001 0.000 1.315 30 I HN 0.568 nan 8.210 nan 0.000 0.446 31 D N 4.983 125.380 120.400 -0.005 0.000 2.511 31 D HA 0.145 4.785 4.640 0.000 0.000 0.276 31 D C 0.812 177.109 176.300 -0.004 0.000 1.220 31 D CA -0.371 53.626 54.000 -0.006 0.000 1.077 31 D CB 0.747 41.543 40.800 -0.007 0.000 1.126 31 D HN 0.316 nan 8.370 nan 0.000 0.583 32 E N -0.612 119.585 120.200 -0.004 0.000 2.136 32 E HA -0.142 4.208 4.350 0.000 0.000 0.202 32 E C 1.010 177.609 176.600 -0.003 0.000 1.019 32 E CA 1.252 57.650 56.400 -0.003 0.000 0.819 32 E CB -0.473 29.224 29.700 -0.004 0.000 0.739 32 E HN 0.544 nan 8.360 nan 0.000 0.458 33 L N -2.534 118.687 121.223 -0.003 0.000 2.959 33 L HA 0.583 4.923 4.340 0.000 0.000 0.236 33 L C 0.855 177.724 176.870 -0.002 0.000 1.296 33 L CA -0.170 54.669 54.840 -0.002 0.000 1.047 33 L CB 0.194 42.252 42.059 -0.002 0.000 1.395 33 L HN 0.058 nan 8.230 nan 0.000 0.492 34 G N 0.552 109.350 108.800 -0.002 0.000 2.269 34 G HA2 -0.344 3.616 3.960 0.000 0.000 0.277 34 G HA3 -0.344 3.616 3.960 0.000 0.000 0.277 34 G C 0.089 174.988 174.900 -0.002 0.000 1.008 34 G CA 0.510 45.609 45.100 -0.001 0.000 0.774 34 G HN 0.623 nan 8.290 nan 0.000 0.511 35 N N 0.325 119.024 118.700 -0.003 0.000 2.498 35 N HA 0.653 5.393 4.740 0.000 0.000 0.287 35 N C 0.383 175.890 175.510 -0.004 0.000 1.097 35 N CA 0.559 53.607 53.050 -0.003 0.000 0.973 35 N CB 1.186 39.670 38.487 -0.004 0.000 1.153 35 N HN 0.575 nan 8.380 nan 0.000 0.472 36 A N 2.214 125.032 122.820 -0.003 0.000 2.388 36 A HA 0.643 4.963 4.320 0.000 0.000 0.257 36 A C -0.076 177.503 177.584 -0.007 0.000 1.095 36 A CA -0.189 51.846 52.037 -0.003 0.000 0.791 36 A CB -0.315 18.684 19.000 -0.001 0.000 1.029 36 A HN 0.759 nan 8.150 nan 0.000 0.489 37 I N -1.446 119.118 120.570 -0.009 0.000 2.918 37 I HA 0.542 4.712 4.170 0.000 0.000 0.301 37 I C -3.057 173.046 176.117 -0.022 0.000 1.312 37 I CA -2.758 58.532 61.300 -0.016 0.000 1.007 37 I CB 2.145 40.134 38.000 -0.018 0.000 1.281 37 I HN 0.250 nan 8.210 nan 0.000 0.440 38 P HA 0.008 nan 4.420 nan 0.000 0.255 38 P C 0.770 178.035 177.300 -0.058 0.000 1.173 38 P CA 0.410 63.477 63.100 -0.055 0.000 0.780 38 P CB 0.629 32.282 31.700 -0.078 0.000 0.758 39 S N 3.433 119.107 115.700 -0.043 0.000 2.345 39 S HA -0.015 4.455 4.470 0.000 0.000 0.220 39 S C 1.536 176.102 174.600 -0.056 0.000 1.031 39 S CA 1.054 59.235 58.200 -0.032 0.000 0.996 39 S CB -1.072 62.126 63.200 -0.004 0.000 0.882 39 S HN 0.618 nan 8.310 nan 0.000 0.445 40 G N -0.161 108.580 108.800 -0.098 0.000 2.151 40 G HA2 -0.014 3.946 3.960 0.000 0.000 0.156 40 G HA3 -0.014 3.946 3.960 0.000 0.000 0.156 40 G C -0.265 174.605 174.900 -0.051 0.000 1.017 40 G CA -0.240 44.761 45.100 -0.165 0.000 0.686 40 G HN 0.978 nan 8.290 nan 0.000 0.503 41 V N 0.249 120.200 119.914 0.061 0.000 3.087 41 V HA 0.667 4.787 4.120 0.000 0.000 0.306 41 V C 0.236 176.510 176.094 0.301 0.000 1.187 41 V CA -1.072 61.353 62.300 0.208 0.000 0.999 41 V CB 2.278 34.165 31.823 0.107 0.000 1.049 41 V HN 0.289 nan 8.190 nan 0.000 0.431 42 L N 2.075 123.452 121.223 0.256 0.000 2.343 42 L HA 0.514 4.854 4.340 0.000 0.000 0.275 42 L C 0.319 177.226 176.870 0.062 0.000 1.056 42 L CA -0.760 54.156 54.840 0.127 0.000 0.804 42 L CB 1.266 43.289 42.059 -0.059 0.000 1.203 42 L HN 0.575 nan 8.230 nan 0.000 0.440 43 K N 1.854 122.279 120.400 0.042 0.000 2.447 43 K HA -0.035 4.285 4.320 0.000 0.000 0.281 43 K C 0.273 176.879 176.600 0.009 0.000 1.031 43 K CA -0.422 55.880 56.287 0.026 0.000 1.019 43 K CB 0.571 33.082 32.500 0.019 0.000 0.918 43 K HN 0.474 nan 8.250 nan 0.000 0.476 44 D N 2.684 123.091 120.400 0.011 0.000 2.248 44 D HA -0.286 4.354 4.640 0.000 0.000 0.191 44 D C 1.441 177.739 176.300 -0.005 0.000 1.013 44 D CA 2.058 56.060 54.000 0.004 0.000 0.883 44 D CB -0.110 40.694 40.800 0.006 0.000 0.915 44 D HN 0.730 nan 8.370 nan 0.000 0.448 45 D N 0.472 120.870 120.400 -0.005 0.000 2.183 45 D HA -0.093 4.547 4.640 0.000 0.000 0.203 45 D C 2.161 178.451 176.300 -0.017 0.000 0.969 45 D CA 0.429 54.424 54.000 -0.009 0.000 0.842 45 D CB -0.698 40.099 40.800 -0.006 0.000 0.957 45 D HN 0.239 nan 8.370 nan 0.000 0.484 46 V N 0.481 120.382 119.914 -0.022 0.000 2.323 46 V HA -0.173 3.947 4.120 0.000 0.000 0.244 46 V C 2.700 178.763 176.094 -0.052 0.000 1.041 46 V CA 1.056 63.333 62.300 -0.038 0.000 1.025 46 V CB -0.122 31.674 31.823 -0.046 0.000 0.656 46 V HN 0.091 nan 8.190 nan 0.000 0.451 47 V N 0.407 120.290 119.914 -0.053 0.000 2.343 47 V HA -0.238 3.882 4.120 0.000 0.000 0.247 47 V C 2.749 178.820 176.094 -0.039 0.000 1.051 47 V CA 2.034 64.299 62.300 -0.057 0.000 1.036 47 V CB -1.078 30.721 31.823 -0.040 0.000 0.654 47 V HN 0.637 nan 8.190 nan 0.000 0.451 48 A N 0.416 123.220 122.820 -0.026 0.000 1.873 48 A HA -0.336 3.984 4.320 0.000 0.000 0.218 48 A C 2.179 179.750 177.584 -0.022 0.000 1.193 48 A CA 2.462 54.487 52.037 -0.019 0.000 0.629 48 A CB -0.884 18.108 19.000 -0.013 0.000 0.826 48 A HN 0.583 nan 8.150 nan 0.000 0.447 49 N N 0.350 119.035 118.700 -0.025 0.000 2.043 49 N HA -0.142 4.598 4.740 0.000 0.000 0.193 49 N C 1.699 177.191 175.510 -0.029 0.000 1.037 49 N CA 1.974 55.009 53.050 -0.025 0.000 0.851 49 N CB -0.473 37.999 38.487 -0.025 0.000 1.027 49 N HN 0.544 nan 8.380 nan 0.000 0.422 50 I N 0.900 121.446 120.570 -0.041 0.000 2.068 50 I HA -0.323 3.847 4.170 0.000 0.000 0.238 50 I C 2.408 178.504 176.117 -0.034 0.000 1.046 50 I CA 1.721 62.995 61.300 -0.045 0.000 1.306 50 I CB -0.585 37.375 38.000 -0.067 0.000 1.023 50 I HN 0.237 nan 8.210 nan 0.000 0.399 51 E N 1.261 121.442 120.200 -0.032 0.000 2.065 51 E HA -0.327 4.023 4.350 0.000 0.000 0.201 51 E C 1.898 178.487 176.600 -0.018 0.000 1.016 51 E CA 2.068 58.455 56.400 -0.023 0.000 0.818 51 E CB -0.223 29.466 29.700 -0.019 0.000 0.749 51 E HN 0.393 nan 8.360 nan 0.000 0.453 52 E N -0.078 120.112 120.200 -0.018 0.000 2.273 52 E HA -0.232 4.118 4.350 0.000 0.000 0.198 52 E C 1.849 178.441 176.600 -0.015 0.000 1.002 52 E CA 1.634 58.026 56.400 -0.014 0.000 0.828 52 E CB -0.055 29.637 29.700 -0.014 0.000 0.747 52 E HN 0.472 nan 8.360 nan 0.000 0.491 53 Q N -0.651 119.138 119.800 -0.018 0.000 2.013 53 Q HA 0.091 4.431 4.340 0.000 0.000 0.195 53 Q C 2.339 178.330 176.000 -0.015 0.000 0.974 53 Q CA 0.897 56.689 55.803 -0.017 0.000 0.826 53 Q CB -0.318 28.408 28.738 -0.021 0.000 0.895 53 Q HN 0.356 nan 8.270 nan 0.000 0.448 54 A N 1.896 124.705 122.820 -0.017 0.000 1.940 54 A HA -0.292 4.028 4.320 0.000 0.000 0.221 54 A C 1.994 179.572 177.584 -0.011 0.000 1.190 54 A CA 1.757 53.785 52.037 -0.015 0.000 0.647 54 A CB -0.467 18.524 19.000 -0.016 0.000 0.821 54 A HN 0.114 nan 8.150 nan 0.000 0.457 55 K N -0.356 120.037 120.400 -0.011 0.000 1.991 55 K HA -0.135 4.185 4.320 0.000 0.000 0.212 55 K C 2.351 178.947 176.600 -0.008 0.000 1.049 55 K CA 1.571 57.853 56.287 -0.009 0.000 0.932 55 K CB -1.210 31.285 32.500 -0.008 0.000 0.717 55 K HN 0.495 nan 8.250 nan 0.000 0.441 56 A N 1.497 124.312 122.820 -0.008 0.000 1.892 56 A HA -0.169 4.151 4.320 0.000 0.000 0.218 56 A C 2.421 180.001 177.584 -0.007 0.000 1.188 56 A CA 2.594 54.626 52.037 -0.008 0.000 0.631 56 A CB -0.793 18.202 19.000 -0.008 0.000 0.822 56 A HN 0.362 nan 8.150 nan 0.000 0.447 57 A N -0.825 121.990 122.820 -0.008 0.000 2.070 57 A HA 0.150 4.470 4.320 0.000 0.000 0.220 57 A C 2.275 179.855 177.584 -0.006 0.000 1.159 57 A CA 1.833 53.865 52.037 -0.008 0.000 0.656 57 A CB -1.095 17.899 19.000 -0.009 0.000 0.800 57 A HN 0.720 nan 8.150 nan 0.000 0.453 58 G N -0.654 108.142 108.800 -0.006 0.000 2.396 58 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 58 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 58 G C 1.169 176.067 174.900 -0.005 0.000 1.166 58 G CA 0.860 45.957 45.100 -0.005 0.000 0.793 58 G HN 0.488 nan 8.290 nan 0.000 0.533 59 E N 0.437 120.634 120.200 -0.005 0.000 2.335 59 E HA 0.106 4.456 4.350 0.000 0.000 0.191 59 E C 1.498 178.095 176.600 -0.004 0.000 1.150 59 E CA 0.241 56.639 56.400 -0.004 0.000 1.001 59 E CB 0.042 29.739 29.700 -0.004 0.000 1.127 59 E HN 0.536 nan 8.360 nan 0.000 0.462 60 E N -0.654 119.543 120.200 -0.004 0.000 2.870 60 E HA 0.272 4.622 4.350 0.000 0.000 0.185 60 E C 1.017 177.615 176.600 -0.003 0.000 1.084 60 E CA 0.803 57.200 56.400 -0.004 0.000 1.246 60 E CB -0.607 29.090 29.700 -0.005 0.000 1.382 60 E HN 0.042 nan 8.360 nan 0.000 0.492 61 A N 0.920 123.737 122.820 -0.003 0.000 2.233 61 A HA 0.147 4.467 4.320 0.000 0.000 0.230 61 A C 1.336 178.918 177.584 -0.003 0.000 1.347 61 A CA 1.024 53.059 52.037 -0.003 0.000 1.087 61 A CB -0.722 18.276 19.000 -0.003 0.000 0.871 61 A HN 0.244 nan 8.150 nan 0.000 0.519 62 K N -2.063 118.335 120.400 -0.003 0.000 2.868 62 K HA 0.068 4.388 4.320 0.000 0.000 0.197 62 K C 1.454 178.053 176.600 -0.002 0.000 1.543 62 K CA 0.198 56.483 56.287 -0.002 0.000 1.212 62 K CB 0.012 32.510 32.500 -0.002 0.000 1.840 62 K HN 0.165 nan 8.250 nan 0.000 0.571 63 Q N 0.984 120.782 119.800 -0.002 0.000 2.515 63 Q HA 0.009 4.349 4.340 0.000 0.000 0.212 63 Q C 1.270 177.269 176.000 -0.002 0.000 0.970 63 Q CA 1.071 56.873 55.803 -0.002 0.000 0.941 63 Q CB 0.444 29.180 28.738 -0.003 0.000 0.998 63 Q HN 0.384 nan 8.270 nan 0.000 0.518 64 Q N -2.489 117.310 119.800 -0.002 0.000 2.360 64 Q HA 0.215 4.556 4.340 0.000 0.000 0.261 64 Q C 1.331 177.329 176.000 -0.002 0.000 0.802 64 Q CA 0.699 56.500 55.803 -0.002 0.000 0.983 64 Q CB 0.039 28.776 28.738 -0.002 0.000 1.211 64 Q HN 0.305 nan 8.270 nan 0.000 0.523 65 A N 1.821 124.639 122.820 -0.002 0.000 2.131 65 A HA -0.078 4.242 4.320 0.000 0.000 0.220 65 A C 1.544 179.127 177.584 -0.001 0.000 1.158 65 A CA 0.933 52.969 52.037 -0.002 0.000 0.665 65 A CB -0.969 18.030 19.000 -0.002 0.000 0.795 65 A HN 0.512 nan 8.150 nan 0.000 0.460 66 I N -2.882 117.687 120.570 -0.001 0.000 2.528 66 I HA 0.260 4.430 4.170 0.000 0.000 0.276 66 I C -0.724 175.392 176.117 -0.001 0.000 1.056 66 I CA -0.194 61.105 61.300 -0.001 0.000 1.858 66 I CB 0.006 38.005 38.000 -0.001 0.000 1.448 66 I HN -0.138 nan 8.210 nan 0.000 0.776 67 E N 3.760 123.959 120.200 -0.001 0.000 2.282 67 E HA 0.263 4.613 4.350 0.000 0.000 0.247 67 E C -0.412 176.188 176.600 -0.001 0.000 1.113 67 E CA -0.304 56.095 56.400 -0.001 0.000 1.095 67 E CB -0.154 29.546 29.700 -0.001 0.000 1.328 67 E HN 0.638 nan 8.360 nan 0.000 0.463 68 N N 0.000 118.699 118.700 -0.001 0.000 1.763 68 N HA 0.000 4.740 4.740 0.000 0.000 0.220 68 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 68 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667