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 2ca5_1_A DATA FIRST_RESID 20 DATA SEQUENCE DDGTQTLQGE LTLALDKLAK NPSNPQLLAE YQSKLSEYTL YRNAQSNTVK DATA SEQUENCE VIKDVDAAIL EH 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.312 176.300 0.021 0.000 2.045 20 D CA 0.000 54.009 54.000 0.015 0.000 0.868 20 D CB 0.000 40.810 40.800 0.016 0.000 0.688 21 D N -0.216 120.194 120.400 0.018 0.000 2.425 21 D HA 0.209 4.848 4.640 -0.001 0.000 0.247 21 D C 1.496 177.808 176.300 0.021 0.000 1.147 21 D CA 0.383 54.397 54.000 0.023 0.000 0.879 21 D CB 1.511 42.320 40.800 0.014 0.000 1.179 21 D HN 0.376 nan 8.370 nan 0.000 0.456 22 G N 2.487 111.315 108.800 0.046 0.000 2.433 22 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.216 22 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.216 22 G C 1.472 176.333 174.900 -0.065 0.000 1.186 22 G CA 1.647 46.778 45.100 0.052 0.000 0.779 22 G HN 0.647 nan 8.290 nan 0.000 0.543 23 T N -1.611 112.849 114.554 -0.158 0.000 2.915 23 T HA -0.075 4.275 4.350 -0.001 0.000 0.269 23 T C 2.232 176.860 174.700 -0.121 0.000 1.071 23 T CA 1.690 63.634 62.100 -0.261 0.000 1.132 23 T CB -0.237 68.471 68.868 -0.268 0.000 0.878 23 T HN 0.385 nan 8.240 nan 0.000 0.479 24 Q N 0.296 120.055 119.800 -0.068 0.000 2.123 24 Q HA -0.031 4.308 4.340 -0.001 0.000 0.199 24 Q C 2.521 178.495 176.000 -0.044 0.000 0.966 24 Q CA 1.641 57.415 55.803 -0.049 0.000 0.845 24 Q CB -0.208 28.514 28.738 -0.027 0.000 0.907 24 Q HN 0.547 nan 8.270 nan 0.000 0.439 25 T N 0.960 115.494 114.554 -0.033 0.000 2.737 25 T HA -0.084 4.266 4.350 -0.001 0.000 0.265 25 T C 1.758 176.443 174.700 -0.025 0.000 1.038 25 T CA 0.725 62.814 62.100 -0.019 0.000 1.144 25 T CB -0.141 68.727 68.868 -0.001 0.000 0.866 25 T HN 0.172 nan 8.240 nan 0.000 0.434 26 L N 0.875 122.074 121.223 -0.040 0.000 2.083 26 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 26 L C 2.858 179.696 176.870 -0.053 0.000 1.083 26 L CA 1.354 56.175 54.840 -0.032 0.000 0.752 26 L CB -0.364 41.673 42.059 -0.036 0.000 0.899 26 L HN 0.329 nan 8.230 nan 0.000 0.433 27 Q N -0.574 119.173 119.800 -0.087 0.000 2.167 27 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 27 Q C 2.069 178.033 176.000 -0.060 0.000 0.970 27 Q CA 1.379 57.114 55.803 -0.113 0.000 0.855 27 Q CB -0.096 28.558 28.738 -0.140 0.000 0.911 27 Q HN 0.535 nan 8.270 nan 0.000 0.438 28 G N 0.537 109.314 108.800 -0.039 0.000 2.402 28 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 28 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 28 G C 1.056 175.954 174.900 -0.005 0.000 1.162 28 G CA 0.697 45.785 45.100 -0.019 0.000 0.777 28 G HN 0.421 nan 8.290 nan 0.000 0.539 29 E N -0.326 119.872 120.200 -0.004 0.000 2.110 29 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 29 E C 2.367 178.982 176.600 0.024 0.000 0.988 29 E CA 0.588 56.994 56.400 0.010 0.000 0.804 29 E CB -0.136 29.568 29.700 0.008 0.000 0.745 29 E HN 0.333 nan 8.360 nan 0.000 0.458 30 L N 0.879 122.109 121.223 0.011 0.000 2.056 30 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 30 L C 2.222 179.167 176.870 0.125 0.000 1.078 30 L CA 1.801 56.669 54.840 0.046 0.000 0.749 30 L CB -0.548 41.495 42.059 -0.027 0.000 0.901 30 L HN 0.026 nan 8.230 nan 0.000 0.433 31 T N -0.183 114.403 114.554 0.054 0.000 2.746 31 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 31 T C 1.938 176.661 174.700 0.038 0.000 1.039 31 T CA 1.719 63.843 62.100 0.040 0.000 1.142 31 T CB -0.281 68.590 68.868 0.004 0.000 0.866 31 T HN 0.274 nan 8.240 nan 0.000 0.444 32 L N 0.560 121.805 121.223 0.036 0.000 2.141 32 L HA -0.008 4.332 4.340 -0.001 0.000 0.209 32 L C 3.029 179.929 176.870 0.049 0.000 1.094 32 L CA 1.041 55.898 54.840 0.030 0.000 0.763 32 L CB -0.692 41.380 42.059 0.023 0.000 0.908 32 L HN 0.258 nan 8.230 nan 0.000 0.437 33 A N 0.035 122.912 122.820 0.095 0.000 1.930 33 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 33 A C 2.187 179.850 177.584 0.131 0.000 1.175 33 A CA 1.265 53.390 52.037 0.147 0.000 0.627 33 A CB -0.509 18.624 19.000 0.221 0.000 0.815 33 A HN 0.309 nan 8.150 nan 0.000 0.443 34 L N 0.303 121.583 121.223 0.095 0.000 2.056 34 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 34 L C 1.918 178.720 176.870 -0.113 0.000 1.078 34 L CA 2.654 57.391 54.840 -0.172 0.000 0.749 34 L CB -0.623 41.324 42.059 -0.188 0.000 0.901 34 L HN 0.504 nan 8.230 nan 0.000 0.433 35 D N -0.802 119.572 120.400 -0.044 0.000 2.123 35 D HA -0.226 4.413 4.640 -0.001 0.000 0.196 35 D C 2.103 178.384 176.300 -0.030 0.000 0.992 35 D CA 1.536 55.514 54.000 -0.036 0.000 0.833 35 D CB 0.067 40.857 40.800 -0.016 0.000 0.954 35 D HN 0.310 nan 8.370 nan 0.000 0.455 36 K N -0.520 119.872 120.400 -0.013 0.000 2.057 36 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 36 K C 2.064 178.653 176.600 -0.018 0.000 1.049 36 K CA 0.776 57.060 56.287 -0.006 0.000 0.931 36 K CB -0.243 32.264 32.500 0.013 0.000 0.714 36 K HN 0.175 nan 8.250 nan 0.000 0.440 37 L N 1.217 122.420 121.223 -0.033 0.000 2.046 37 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 37 L C 2.188 179.018 176.870 -0.067 0.000 1.077 37 L CA 1.740 56.548 54.840 -0.052 0.000 0.747 37 L CB -0.691 41.307 42.059 -0.102 0.000 0.896 37 L HN 0.110 nan 8.230 nan 0.000 0.432 38 A N -0.740 122.029 122.820 -0.084 0.000 1.972 38 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 38 A C 2.316 179.871 177.584 -0.047 0.000 1.169 38 A CA 1.952 53.944 52.037 -0.075 0.000 0.635 38 A CB -0.474 18.478 19.000 -0.079 0.000 0.810 38 A HN 0.540 nan 8.150 nan 0.000 0.446 39 K N -0.818 119.560 120.400 -0.036 0.000 2.243 39 K HA 0.060 4.379 4.320 -0.001 0.000 0.201 39 K C -0.187 176.401 176.600 -0.020 0.000 1.051 39 K CA 0.666 56.938 56.287 -0.025 0.000 0.970 39 K CB 0.179 32.668 32.500 -0.019 0.000 0.755 39 K HN 0.322 nan 8.250 nan 0.000 0.465 40 N N 0.712 119.400 118.700 -0.020 0.000 2.711 40 N HA 0.095 4.834 4.740 -0.001 0.000 0.263 40 N C -2.472 173.029 175.510 -0.015 0.000 1.667 40 N CA -0.715 52.327 53.050 -0.014 0.000 0.785 40 N CB 1.539 40.022 38.487 -0.008 0.000 1.231 40 N HN -0.018 nan 8.380 nan 0.000 0.503 41 P HA -0.059 nan 4.420 nan 0.000 0.234 41 P C 1.032 178.325 177.300 -0.011 0.000 1.167 41 P CA 0.877 63.964 63.100 -0.022 0.000 0.763 41 P CB 0.234 31.917 31.700 -0.029 0.000 0.835 42 S N -2.348 113.347 115.700 -0.007 0.000 2.575 42 S HA 0.037 4.507 4.470 -0.001 0.000 0.215 42 S C 0.962 175.562 174.600 0.001 0.000 0.966 42 S CA -0.424 57.774 58.200 -0.003 0.000 0.911 42 S CB -0.859 62.340 63.200 -0.003 0.000 0.780 42 S HN -0.014 nan 8.310 nan 0.000 0.514 43 N N 3.572 122.273 118.700 0.002 0.000 2.415 43 N HA 0.237 4.976 4.740 -0.001 0.000 0.246 43 N C -1.615 173.902 175.510 0.012 0.000 1.078 43 N CA -1.990 51.064 53.050 0.006 0.000 0.942 43 N CB 1.438 39.929 38.487 0.006 0.000 1.140 43 N HN 0.096 nan 8.380 nan 0.000 0.501 44 P HA -0.136 nan 4.420 nan 0.000 0.223 44 P C 0.934 178.248 177.300 0.024 0.000 1.151 44 P CA 0.875 63.986 63.100 0.018 0.000 0.787 44 P CB 0.587 32.296 31.700 0.015 0.000 0.788 45 Q N 0.505 120.318 119.800 0.022 0.000 2.119 45 Q HA -0.064 4.275 4.340 -0.001 0.000 0.201 45 Q C 2.218 178.239 176.000 0.035 0.000 0.972 45 Q CA 1.314 57.132 55.803 0.025 0.000 0.847 45 Q CB -1.182 27.568 28.738 0.019 0.000 0.903 45 Q HN 0.198 nan 8.270 nan 0.000 0.433 46 L N -0.195 121.048 121.223 0.035 0.000 2.141 46 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 46 L C 2.175 179.091 176.870 0.076 0.000 1.094 46 L CA 0.528 55.397 54.840 0.047 0.000 0.763 46 L CB -0.518 41.559 42.059 0.029 0.000 0.908 46 L HN 0.307 nan 8.230 nan 0.000 0.437 47 L N 0.430 121.692 121.223 0.064 0.000 2.027 47 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 47 L C 2.666 179.603 176.870 0.111 0.000 1.074 47 L CA 2.009 56.904 54.840 0.091 0.000 0.745 47 L CB -0.693 41.401 42.059 0.058 0.000 0.898 47 L HN 0.119 nan 8.230 nan 0.000 0.433 48 A N -0.877 121.984 122.820 0.069 0.000 1.933 48 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 48 A C 2.186 179.800 177.584 0.049 0.000 1.175 48 A CA 1.867 53.934 52.037 0.051 0.000 0.628 48 A CB -0.641 18.379 19.000 0.033 0.000 0.814 48 A HN 0.619 nan 8.150 nan 0.000 0.444 49 E N -1.853 118.384 120.200 0.061 0.000 2.106 49 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 49 E C 1.853 178.490 176.600 0.060 0.000 0.984 49 E CA 1.353 57.784 56.400 0.053 0.000 0.806 49 E CB -0.272 29.462 29.700 0.057 0.000 0.750 49 E HN 0.795 nan 8.360 nan 0.000 0.458 50 Y N 1.818 122.123 120.300 0.008 0.000 2.200 50 Y HA -0.215 4.334 4.550 -0.001 0.000 0.290 50 Y C 2.115 178.023 175.900 0.014 0.000 1.137 50 Y CA 1.682 59.786 58.100 0.007 0.000 1.163 50 Y CB -0.057 38.404 38.460 0.002 0.000 0.988 50 Y HN -0.024 nan 8.280 nan 0.000 0.518 51 Q N -0.831 118.940 119.800 -0.048 0.000 2.061 51 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 51 Q C 2.591 178.516 176.000 -0.126 0.000 0.984 51 Q CA 1.980 57.728 55.803 -0.093 0.000 0.846 51 Q CB -0.425 28.323 28.738 0.017 0.000 0.902 51 Q HN 0.459 nan 8.270 nan 0.000 0.421 52 S N 0.449 116.106 115.700 -0.073 0.000 2.368 52 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 52 S C 1.892 176.446 174.600 -0.077 0.000 1.030 52 S CA 1.537 59.705 58.200 -0.052 0.000 0.999 52 S CB -0.041 63.147 63.200 -0.020 0.000 0.844 52 S HN 0.117 nan 8.310 nan 0.000 0.459 53 K N 0.897 121.224 120.400 -0.123 0.000 2.097 53 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 53 K C 1.972 178.481 176.600 -0.151 0.000 1.050 53 K CA 1.265 57.480 56.287 -0.120 0.000 0.938 53 K CB -0.837 31.592 32.500 -0.119 0.000 0.718 53 K HN 0.398 nan 8.250 nan 0.000 0.442 54 L N 0.675 121.711 121.223 -0.311 0.000 2.056 54 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 54 L C 2.062 178.912 176.870 -0.034 0.000 1.078 54 L CA 2.289 56.990 54.840 -0.231 0.000 0.749 54 L CB -0.958 40.866 42.059 -0.391 0.000 0.901 54 L HN 0.393 nan 8.230 nan 0.000 0.433 55 S N -1.303 114.364 115.700 -0.054 0.000 2.368 55 S HA -0.278 4.192 4.470 -0.001 0.000 0.225 55 S C 1.977 176.582 174.600 0.008 0.000 1.030 55 S CA 1.220 59.413 58.200 -0.012 0.000 0.999 55 S CB -0.832 62.356 63.200 -0.021 0.000 0.844 55 S HN 0.642 nan 8.310 nan 0.000 0.459 56 E N 0.130 120.337 120.200 0.012 0.000 2.118 56 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 56 E C 1.905 178.553 176.600 0.080 0.000 0.992 56 E CA 1.423 57.847 56.400 0.039 0.000 0.804 56 E CB -0.361 29.361 29.700 0.036 0.000 0.741 56 E HN 0.787 nan 8.360 nan 0.000 0.458 57 Y N 1.137 121.423 120.300 -0.022 0.000 2.200 57 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 57 Y C 2.471 178.391 175.900 0.033 0.000 1.137 57 Y CA 2.223 60.309 58.100 -0.024 0.000 1.163 57 Y CB -0.745 37.670 38.460 -0.076 0.000 0.988 57 Y HN 0.156 nan 8.280 nan 0.000 0.518 58 T N -1.439 113.006 114.554 -0.182 0.000 2.857 58 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 58 T C 1.967 176.579 174.700 -0.146 0.000 1.048 58 T CA 1.532 63.494 62.100 -0.230 0.000 1.139 58 T CB -0.922 67.913 68.868 -0.054 0.000 0.874 58 T HN 0.406 nan 8.240 nan 0.000 0.455 59 L N -0.514 120.670 121.223 -0.065 0.000 2.083 59 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 59 L C 2.565 179.416 176.870 -0.032 0.000 1.083 59 L CA 1.653 56.470 54.840 -0.038 0.000 0.752 59 L CB -0.713 41.338 42.059 -0.013 0.000 0.899 59 L HN 0.283 nan 8.230 nan 0.000 0.433 60 Y N 0.550 120.754 120.300 -0.161 0.000 2.165 60 Y HA -0.259 4.290 4.550 -0.001 0.000 0.286 60 Y C 2.710 178.508 175.900 -0.171 0.000 1.155 60 Y CA 1.323 59.335 58.100 -0.146 0.000 1.164 60 Y CB 0.083 38.461 38.460 -0.138 0.000 0.978 60 Y HN 0.004 nan 8.280 nan 0.000 0.513 61 R N 0.439 120.949 120.500 0.016 0.000 2.090 61 R HA -0.096 4.243 4.340 -0.001 0.000 0.228 61 R C 1.596 177.853 176.300 -0.070 0.000 1.110 61 R CA 1.293 57.371 56.100 -0.036 0.000 0.973 61 R CB -1.102 29.105 30.300 -0.156 0.000 0.869 61 R HN 0.441 nan 8.270 nan 0.000 0.440 62 N N 1.259 119.910 118.700 -0.081 0.000 2.223 62 N HA -0.096 4.644 4.740 -0.001 0.000 0.185 62 N C 1.597 177.058 175.510 -0.082 0.000 1.016 62 N CA 1.428 54.436 53.050 -0.069 0.000 0.863 62 N CB -0.303 38.149 38.487 -0.058 0.000 0.983 62 N HN 0.221 nan 8.380 nan 0.000 0.429 63 A N 0.826 123.576 122.820 -0.116 0.000 1.969 63 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 63 A C 2.068 179.564 177.584 -0.147 0.000 1.169 63 A CA 1.157 53.107 52.037 -0.144 0.000 0.635 63 A CB -0.439 18.492 19.000 -0.116 0.000 0.810 63 A HN 0.311 nan 8.150 nan 0.000 0.445 64 Q N -0.183 119.524 119.800 -0.155 0.000 2.079 64 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 64 Q C 2.440 178.400 176.000 -0.068 0.000 0.974 64 Q CA 1.807 57.541 55.803 -0.114 0.000 0.840 64 Q CB -0.250 28.440 28.738 -0.079 0.000 0.898 64 Q HN 0.818 nan 8.270 nan 0.000 0.430 65 S N 0.434 116.100 115.700 -0.056 0.000 2.436 65 S HA -0.057 4.412 4.470 -0.001 0.000 0.228 65 S C 1.547 176.122 174.600 -0.042 0.000 1.014 65 S CA 0.673 58.849 58.200 -0.040 0.000 0.950 65 S CB -0.062 63.119 63.200 -0.032 0.000 0.784 65 S HN 0.240 nan 8.310 nan 0.000 0.504 66 N N 1.763 120.431 118.700 -0.053 0.000 2.244 66 N HA -0.024 4.716 4.740 -0.001 0.000 0.183 66 N C 1.643 177.125 175.510 -0.046 0.000 1.016 66 N CA 1.748 54.769 53.050 -0.049 0.000 0.866 66 N CB -1.046 37.407 38.487 -0.056 0.000 0.980 66 N HN 0.518 nan 8.380 nan 0.000 0.430 67 T N 0.517 115.039 114.554 -0.053 0.000 2.746 67 T HA -0.037 4.313 4.350 -0.001 0.000 0.267 67 T C 2.122 176.800 174.700 -0.035 0.000 1.039 67 T CA 0.758 62.830 62.100 -0.047 0.000 1.142 67 T CB -0.247 68.588 68.868 -0.054 0.000 0.866 67 T HN -0.030 nan 8.240 nan 0.000 0.444 68 V N 1.313 121.208 119.914 -0.033 0.000 2.358 68 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 68 V C 2.462 178.542 176.094 -0.024 0.000 1.047 68 V CA 1.551 63.836 62.300 -0.025 0.000 1.035 68 V CB -0.455 31.355 31.823 -0.022 0.000 0.658 68 V HN 0.445 nan 8.190 nan 0.000 0.452 69 K N -0.357 120.027 120.400 -0.026 0.000 2.057 69 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 69 K C 2.054 178.640 176.600 -0.024 0.000 1.049 69 K CA 1.409 57.682 56.287 -0.024 0.000 0.931 69 K CB -0.366 32.119 32.500 -0.025 0.000 0.714 69 K HN 0.329 nan 8.250 nan 0.000 0.440 70 V N 1.865 121.764 119.914 -0.026 0.000 2.295 70 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 70 V C 2.203 178.284 176.094 -0.022 0.000 1.049 70 V CA 1.439 63.724 62.300 -0.025 0.000 1.024 70 V CB -0.403 31.404 31.823 -0.027 0.000 0.648 70 V HN 0.292 nan 8.190 nan 0.000 0.447 71 I N -0.184 120.373 120.570 -0.022 0.000 2.208 71 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 71 I C 2.490 178.596 176.117 -0.019 0.000 1.097 71 I CA 1.554 62.843 61.300 -0.019 0.000 1.363 71 I CB -1.149 36.841 38.000 -0.018 0.000 1.051 71 I HN 0.320 nan 8.210 nan 0.000 0.413 72 K N 0.558 120.947 120.400 -0.019 0.000 2.097 72 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 72 K C 1.789 178.375 176.600 -0.022 0.000 1.049 72 K CA 1.365 57.640 56.287 -0.020 0.000 0.933 72 K CB -0.691 31.798 32.500 -0.019 0.000 0.717 72 K HN 0.311 nan 8.250 nan 0.000 0.442 73 D N 0.363 120.750 120.400 -0.022 0.000 2.117 73 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 73 D C 1.781 178.066 176.300 -0.025 0.000 0.982 73 D CA 0.631 54.617 54.000 -0.023 0.000 0.828 73 D CB 0.191 40.978 40.800 -0.022 0.000 0.967 73 D HN -0.133 nan 8.370 nan 0.000 0.464 74 V N 0.375 120.275 119.914 -0.022 0.000 2.332 74 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 74 V C 2.080 178.159 176.094 -0.025 0.000 1.055 74 V CA 2.162 64.450 62.300 -0.021 0.000 1.038 74 V CB -0.615 31.198 31.823 -0.017 0.000 0.651 74 V HN 0.266 nan 8.190 nan 0.000 0.450 75 D N 0.022 120.407 120.400 -0.025 0.000 2.117 75 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 75 D C 2.126 178.399 176.300 -0.044 0.000 0.987 75 D CA 1.439 55.422 54.000 -0.029 0.000 0.829 75 D CB -0.169 40.617 40.800 -0.023 0.000 0.961 75 D HN 0.370 nan 8.370 nan 0.000 0.460 76 A N 0.462 123.256 122.820 -0.043 0.000 1.908 76 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 76 A C 2.367 179.909 177.584 -0.071 0.000 1.181 76 A CA 2.275 54.279 52.037 -0.055 0.000 0.627 76 A CB -1.100 17.875 19.000 -0.042 0.000 0.818 76 A HN 0.333 nan 8.150 nan 0.000 0.445 77 A N -0.283 122.504 122.820 -0.055 0.000 1.930 77 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 77 A C 2.108 179.649 177.584 -0.071 0.000 1.175 77 A CA 1.408 53.413 52.037 -0.054 0.000 0.627 77 A CB -0.557 18.423 19.000 -0.032 0.000 0.815 77 A HN 0.500 nan 8.150 nan 0.000 0.443 78 I N -0.229 120.303 120.570 -0.063 0.000 2.286 78 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 78 I C 2.313 178.335 176.117 -0.158 0.000 1.115 78 I CA 1.052 62.319 61.300 -0.055 0.000 1.392 78 I CB -0.254 37.733 38.000 -0.022 0.000 1.065 78 I HN 0.318 nan 8.210 nan 0.000 0.418 79 L N 0.538 121.629 121.223 -0.221 0.000 2.056 79 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 79 L C 2.460 178.865 176.870 -0.775 0.000 1.078 79 L CA 1.492 56.085 54.840 -0.412 0.000 0.749 79 L CB -0.772 41.163 42.059 -0.208 0.000 0.901 79 L HN 0.384 nan 8.230 nan 0.000 0.433 80 E N -0.167 119.796 120.200 -0.393 0.000 2.515 80 E HA -0.148 4.201 4.350 -0.001 0.000 0.201 80 E C -0.097 176.386 176.600 -0.194 0.000 1.071 80 E CA -0.024 56.216 56.400 -0.266 0.000 0.880 80 E CB -0.412 29.221 29.700 -0.111 0.000 0.828 80 E HN 0.527 nan 8.360 nan 0.000 0.540 81 H N 0.000 119.068 119.070 -0.003 0.000 0.000 81 H HA 0.000 4.556 4.556 -0.001 0.000 0.000 81 H CA 0.000 56.046 56.048 -0.003 0.000 0.000 81 H CB 0.000 29.760 29.762 -0.003 0.000 0.000 81 H HN 0.000 nan 8.280 nan 0.000 0.000