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 3h1i_1_U DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTIR EHcEQTEKCV KARERLELcD ARVSSRSHTE EQcTEELFDF DATA SEQUENCE LHARDHcVAH KLFNKLK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.604 176.600 0.007 0.000 1.382 12 E CA 0.000 56.404 56.400 0.007 0.000 0.976 12 E CB 0.000 29.703 29.700 0.006 0.000 0.812 13 L N 0.930 122.158 121.223 0.009 0.000 2.362 13 L HA 0.849 5.189 4.340 -0.000 0.000 0.271 13 L C -0.564 176.314 176.870 0.012 0.000 1.002 13 L CA -1.201 53.644 54.840 0.009 0.000 0.818 13 L CB 2.097 44.160 42.059 0.008 0.000 1.298 13 L HN -0.199 nan 8.230 nan 0.000 0.420 14 V N 1.066 120.988 119.914 0.014 0.000 2.439 14 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 14 V C -0.254 175.853 176.094 0.022 0.000 1.039 14 V CA -0.232 62.079 62.300 0.018 0.000 0.913 14 V CB 1.367 33.201 31.823 0.019 0.000 0.983 14 V HN 0.798 nan 8.190 nan 0.000 0.460 15 D N 7.580 127.996 120.400 0.026 0.000 2.352 15 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 15 D C -0.952 175.371 176.300 0.039 0.000 1.224 15 D CA -2.127 51.892 54.000 0.031 0.000 0.879 15 D CB 1.658 42.477 40.800 0.032 0.000 1.057 15 D HN 0.273 nan 8.370 nan 0.000 0.491 16 P HA -0.244 nan 4.420 nan 0.000 0.219 16 P C 1.615 178.953 177.300 0.062 0.000 1.145 16 P CA 0.527 63.657 63.100 0.051 0.000 0.813 16 P CB 0.426 32.158 31.700 0.053 0.000 0.771 17 L N 1.040 122.299 121.223 0.060 0.000 1.948 17 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 17 L C 2.599 179.505 176.870 0.059 0.000 1.074 17 L CA 3.313 58.190 54.840 0.061 0.000 0.753 17 L CB -1.934 40.158 42.059 0.055 0.000 0.888 17 L HN 0.055 nan 8.230 nan 0.000 0.432 18 T N -4.335 110.251 114.554 0.054 0.000 2.721 18 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 18 T C 1.804 176.542 174.700 0.064 0.000 1.038 18 T CA 2.057 64.191 62.100 0.056 0.000 1.145 18 T CB -1.393 67.503 68.868 0.048 0.000 0.858 18 T HN 0.444 nan 8.240 nan 0.000 0.459 19 T N 1.984 116.576 114.554 0.062 0.000 2.708 19 T HA 0.125 4.475 4.350 -0.000 0.000 0.266 19 T C 1.877 176.639 174.700 0.103 0.000 1.037 19 T CA 1.393 63.535 62.100 0.070 0.000 1.146 19 T CB -0.427 68.473 68.868 0.054 0.000 0.865 19 T HN 0.462 nan 8.240 nan 0.000 0.435 20 I N 0.381 121.015 120.570 0.107 0.000 2.830 20 I HA -0.022 4.148 4.170 -0.000 0.000 0.263 20 I C 2.536 178.716 176.117 0.105 0.000 1.230 20 I CA 0.819 62.206 61.300 0.144 0.000 1.480 20 I CB -0.281 37.796 38.000 0.128 0.000 1.095 20 I HN 0.102 nan 8.210 nan 0.000 0.455 21 R N 0.635 121.184 120.500 0.081 0.000 2.153 21 R HA -0.059 4.281 4.340 -0.000 0.000 0.218 21 R C 1.919 178.272 176.300 0.088 0.000 1.072 21 R CA 0.756 56.894 56.100 0.064 0.000 0.990 21 R CB -0.004 30.335 30.300 0.066 0.000 0.889 21 R HN 0.450 nan 8.270 nan 0.000 0.452 22 E N -0.165 120.097 120.200 0.103 0.000 2.001 22 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 22 E C 1.826 178.503 176.600 0.128 0.000 0.994 22 E CA 1.298 57.763 56.400 0.109 0.000 0.815 22 E CB -0.237 29.524 29.700 0.100 0.000 0.770 22 E HN 0.310 nan 8.360 nan 0.000 0.453 23 H N 0.399 119.495 119.070 0.044 0.000 2.431 23 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 23 H C 1.840 177.191 175.328 0.038 0.000 1.115 23 H CA 1.728 57.798 56.048 0.037 0.000 1.277 23 H CB -0.512 29.270 29.762 0.032 0.000 1.372 23 H HN 0.163 nan 8.280 nan 0.000 0.516 24 c N 0.242 118.757 118.600 -0.141 0.000 2.467 24 c HA 0.025 4.595 4.570 -0.000 0.000 0.279 24 c C 2.540 176.598 174.090 -0.053 0.000 1.347 24 c CA 0.691 56.904 56.329 -0.193 0.000 1.748 24 c CB -0.514 41.928 42.510 -0.113 0.000 1.977 24 c HN 0.677 nan 8.230 nan 0.000 0.501 25 E N 0.335 120.562 120.200 0.044 0.000 2.265 25 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 25 E C 2.038 178.689 176.600 0.086 0.000 0.996 25 E CA 1.002 57.483 56.400 0.134 0.000 0.832 25 E CB -0.070 29.735 29.700 0.174 0.000 0.756 25 E HN 0.594 nan 8.360 nan 0.000 0.491 26 Q N 0.048 119.874 119.800 0.044 0.000 2.172 26 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 26 Q C 0.382 176.390 176.000 0.013 0.000 0.964 26 Q CA 0.660 56.486 55.803 0.038 0.000 0.855 26 Q CB 0.141 28.916 28.738 0.062 0.000 0.918 26 Q HN 0.050 nan 8.270 nan 0.000 0.444 27 T N 1.406 115.945 114.554 -0.026 0.000 2.946 27 T HA -0.118 4.232 4.350 -0.000 0.000 0.312 27 T C 1.062 175.754 174.700 -0.013 0.000 1.066 27 T CA 0.082 62.156 62.100 -0.043 0.000 1.138 27 T CB 0.638 69.450 68.868 -0.093 0.000 1.014 27 T HN 0.290 nan 8.240 nan 0.000 0.544 28 E N 3.560 123.749 120.200 -0.019 0.000 2.094 28 E HA -0.284 4.066 4.350 -0.000 0.000 0.232 28 E C 1.884 178.483 176.600 -0.002 0.000 1.055 28 E CA 2.244 58.637 56.400 -0.012 0.000 0.923 28 E CB -0.198 29.488 29.700 -0.023 0.000 0.815 28 E HN 0.699 nan 8.360 nan 0.000 0.502 29 K N -0.581 119.809 120.400 -0.016 0.000 2.077 29 K HA -0.249 4.071 4.320 -0.000 0.000 0.213 29 K C 2.485 179.113 176.600 0.047 0.000 1.051 29 K CA 1.823 58.107 56.287 -0.005 0.000 0.929 29 K CB -0.681 31.795 32.500 -0.039 0.000 0.715 29 K HN 0.319 nan 8.250 nan 0.000 0.451 30 C N 0.414 119.754 119.300 0.067 0.000 2.393 30 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 30 C C 2.770 177.855 174.990 0.159 0.000 1.215 30 C CA 0.688 59.814 59.018 0.181 0.000 1.743 30 C CB -0.836 27.008 27.740 0.173 0.000 2.044 30 C HN 0.293 nan 8.230 nan 0.000 0.464 31 V N 1.318 121.280 119.914 0.079 0.000 2.231 31 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 31 V C 2.426 178.535 176.094 0.024 0.000 1.054 31 V CA 1.862 64.185 62.300 0.038 0.000 1.015 31 V CB -0.669 31.167 31.823 0.021 0.000 0.638 31 V HN 0.471 nan 8.190 nan 0.000 0.444 32 K N 0.026 120.441 120.400 0.025 0.000 2.519 32 K HA 0.004 4.324 4.320 -0.000 0.000 0.196 32 K C 1.802 178.417 176.600 0.025 0.000 1.041 32 K CA 1.267 57.563 56.287 0.015 0.000 0.954 32 K CB -0.462 32.044 32.500 0.009 0.000 0.774 32 K HN 0.578 nan 8.250 nan 0.000 0.480 33 A N 0.513 123.367 122.820 0.058 0.000 1.938 33 A HA -0.001 4.319 4.320 -0.000 0.000 0.207 33 A C 2.109 179.707 177.584 0.022 0.000 1.292 33 A CA 0.464 52.553 52.037 0.086 0.000 0.700 33 A CB -0.250 18.867 19.000 0.195 0.000 0.947 33 A HN 0.149 nan 8.150 nan 0.000 0.476 34 R N 1.152 121.640 120.500 -0.021 0.000 2.133 34 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 34 R C 1.810 178.018 176.300 -0.154 0.000 1.151 34 R CA 2.423 58.373 56.100 -0.250 0.000 0.971 34 R CB -0.657 29.509 30.300 -0.224 0.000 0.866 34 R HN 0.702 nan 8.270 nan 0.000 0.447 35 E N 0.083 120.240 120.200 -0.072 0.000 2.015 35 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 35 E C 1.937 178.507 176.600 -0.049 0.000 0.991 35 E CA 1.062 57.430 56.400 -0.053 0.000 0.802 35 E CB -0.111 29.572 29.700 -0.028 0.000 0.759 35 E HN 0.353 nan 8.360 nan 0.000 0.447 36 R N 0.110 120.591 120.500 -0.030 0.000 2.154 36 R HA -0.211 4.129 4.340 -0.000 0.000 0.248 36 R C 2.477 178.757 176.300 -0.035 0.000 1.155 36 R CA 1.330 57.416 56.100 -0.022 0.000 0.979 36 R CB -0.424 29.875 30.300 -0.002 0.000 0.869 36 R HN 0.273 nan 8.270 nan 0.000 0.452 37 L N 1.191 122.379 121.223 -0.059 0.000 2.022 37 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 37 L C 1.960 178.785 176.870 -0.076 0.000 1.076 37 L CA 1.774 56.569 54.840 -0.075 0.000 0.749 37 L CB -0.530 41.452 42.059 -0.128 0.000 0.903 37 L HN -0.020 nan 8.230 nan 0.000 0.439 38 E N 0.359 120.503 120.200 -0.093 0.000 2.149 38 E HA -0.319 4.031 4.350 -0.000 0.000 0.215 38 E C 2.252 178.821 176.600 -0.052 0.000 1.055 38 E CA 2.312 58.667 56.400 -0.075 0.000 0.870 38 E CB -0.987 28.670 29.700 -0.072 0.000 0.764 38 E HN 0.564 nan 8.360 nan 0.000 0.463 39 L N 0.177 121.373 121.223 -0.045 0.000 1.989 39 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 39 L C 2.994 179.844 176.870 -0.032 0.000 1.071 39 L CA 1.614 56.434 54.840 -0.034 0.000 0.749 39 L CB -0.793 41.249 42.059 -0.028 0.000 0.890 39 L HN 0.282 nan 8.230 nan 0.000 0.431 40 c N 0.396 118.974 118.600 -0.036 0.000 2.455 40 c HA -0.230 4.340 4.570 -0.000 0.000 0.281 40 c C 2.535 176.603 174.090 -0.037 0.000 1.237 40 c CA 1.394 57.702 56.329 -0.035 0.000 1.726 40 c CB -0.698 41.789 42.510 -0.039 0.000 2.068 40 c HN 0.663 nan 8.230 nan 0.000 0.466 41 D N 0.112 120.486 120.400 -0.043 0.000 2.204 41 D HA -0.201 4.439 4.640 -0.000 0.000 0.189 41 D C 2.178 178.458 176.300 -0.033 0.000 1.006 41 D CA 2.677 56.653 54.000 -0.041 0.000 0.855 41 D CB -0.221 40.550 40.800 -0.048 0.000 0.946 41 D HN 0.610 nan 8.370 nan 0.000 0.448 42 A N 0.602 123.403 122.820 -0.032 0.000 1.842 42 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 42 A C 2.156 179.728 177.584 -0.020 0.000 1.206 42 A CA 2.950 54.972 52.037 -0.025 0.000 0.630 42 A CB -1.058 17.927 19.000 -0.025 0.000 0.839 42 A HN 0.488 nan 8.150 nan 0.000 0.447 43 R N -0.506 119.982 120.500 -0.021 0.000 2.170 43 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 43 R C 1.390 177.680 176.300 -0.016 0.000 1.145 43 R CA 1.966 58.056 56.100 -0.017 0.000 0.984 43 R CB -0.812 29.477 30.300 -0.017 0.000 0.869 43 R HN 0.303 nan 8.270 nan 0.000 0.455 44 V N 0.273 120.174 119.914 -0.021 0.000 2.725 44 V HA -0.048 4.072 4.120 -0.000 0.000 0.247 44 V C 2.145 178.229 176.094 -0.016 0.000 1.058 44 V CA 1.432 63.719 62.300 -0.021 0.000 1.080 44 V CB 0.147 31.953 31.823 -0.028 0.000 0.713 44 V HN 0.336 nan 8.190 nan 0.000 0.465 45 S N 1.338 117.028 115.700 -0.016 0.000 2.343 45 S HA -0.213 4.257 4.470 -0.000 0.000 0.219 45 S C 2.255 176.852 174.600 -0.006 0.000 1.033 45 S CA 1.901 60.094 58.200 -0.012 0.000 1.014 45 S CB -0.447 62.744 63.200 -0.014 0.000 0.915 45 S HN 0.799 nan 8.310 nan 0.000 0.435 46 S N 2.529 118.225 115.700 -0.007 0.000 2.462 46 S HA -0.145 4.325 4.470 -0.000 0.000 0.219 46 S C 1.009 175.611 174.600 0.003 0.000 1.048 46 S CA 0.657 58.856 58.200 -0.003 0.000 1.119 46 S CB -0.773 62.424 63.200 -0.004 0.000 1.100 46 S HN 0.334 nan 8.310 nan 0.000 0.411 47 R N 2.790 123.291 120.500 0.003 0.000 2.489 47 R HA 0.035 4.375 4.340 -0.000 0.000 0.287 47 R C -0.898 175.414 176.300 0.020 0.000 0.902 47 R CA 0.661 56.767 56.100 0.010 0.000 1.136 47 R CB -0.713 29.590 30.300 0.004 0.000 0.872 47 R HN 0.482 nan 8.270 nan 0.000 0.421 48 S N 4.031 119.753 115.700 0.037 0.000 2.489 48 S HA 0.269 4.739 4.470 -0.000 0.000 0.291 48 S C -1.041 173.640 174.600 0.135 0.000 1.151 48 S CA -0.342 57.896 58.200 0.063 0.000 1.082 48 S CB 1.032 64.260 63.200 0.048 0.000 1.019 48 S HN 0.821 nan 8.310 nan 0.000 0.492 49 H N 0.346 119.412 119.070 -0.007 0.000 3.025 49 H HA -0.141 4.415 4.556 -0.000 0.000 0.350 49 H C -0.319 175.005 175.328 -0.007 0.000 1.201 49 H CA 1.072 57.117 56.048 -0.006 0.000 1.164 49 H CB -1.211 28.548 29.762 -0.005 0.000 1.593 49 H HN 0.626 nan 8.280 nan 0.000 0.420 50 T N 0.200 114.688 114.554 -0.110 0.000 2.831 50 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 50 T C 0.835 175.460 174.700 -0.124 0.000 1.070 50 T CA 0.164 62.203 62.100 -0.103 0.000 1.010 50 T CB 1.986 70.828 68.868 -0.044 0.000 1.264 50 T HN 0.403 nan 8.240 nan 0.000 0.532 51 E N 0.100 120.247 120.200 -0.088 0.000 2.391 51 E HA 0.292 4.642 4.350 -0.000 0.000 0.206 51 E C 0.416 176.983 176.600 -0.055 0.000 0.851 51 E CA -0.023 56.331 56.400 -0.076 0.000 1.059 51 E CB 0.289 29.948 29.700 -0.068 0.000 1.065 51 E HN 0.679 nan 8.360 nan 0.000 0.512 52 E N 0.580 120.752 120.200 -0.047 0.000 2.485 52 E HA -0.094 4.256 4.350 -0.000 0.000 0.266 52 E C -0.663 175.909 176.600 -0.047 0.000 1.137 52 E CA 0.731 57.105 56.400 -0.042 0.000 1.010 52 E CB 0.372 30.050 29.700 -0.036 0.000 0.986 52 E HN 0.073 nan 8.360 nan 0.000 0.460 53 Q N 1.221 120.990 119.800 -0.052 0.000 2.320 53 Q HA 0.296 4.636 4.340 -0.000 0.000 0.272 53 Q C -1.206 174.746 176.000 -0.079 0.000 1.023 53 Q CA -0.792 54.972 55.803 -0.064 0.000 0.855 53 Q CB 1.868 30.564 28.738 -0.070 0.000 1.367 53 Q HN 0.543 nan 8.270 nan 0.000 0.406 54 c N 2.195 120.744 118.600 -0.085 0.000 2.271 54 c HA 0.107 4.677 4.570 -0.000 0.000 0.364 54 c C 1.683 175.681 174.090 -0.153 0.000 1.337 54 c CA -0.071 56.201 56.329 -0.094 0.000 1.753 54 c CB -1.760 40.708 42.510 -0.070 0.000 2.123 54 c HN 0.847 nan 8.230 nan 0.000 0.577 55 T N 0.896 115.316 114.554 -0.224 0.000 2.612 55 T HA -0.202 4.148 4.350 -0.000 0.000 0.259 55 T C 1.827 176.186 174.700 -0.570 0.000 1.065 55 T CA 1.630 63.457 62.100 -0.456 0.000 1.167 55 T CB -0.245 68.343 68.868 -0.467 0.000 0.863 55 T HN 0.760 nan 8.240 nan 0.000 0.407 56 E N 1.250 121.242 120.200 -0.348 0.000 2.149 56 E HA -0.353 3.997 4.350 -0.000 0.000 0.215 56 E C 1.975 178.563 176.600 -0.021 0.000 1.055 56 E CA 2.051 58.373 56.400 -0.131 0.000 0.870 56 E CB -0.159 29.522 29.700 -0.032 0.000 0.764 56 E HN 0.469 nan 8.360 nan 0.000 0.463 57 E N 0.508 120.688 120.200 -0.033 0.000 2.038 57 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 57 E C 2.002 178.669 176.600 0.112 0.000 1.000 57 E CA 1.249 57.670 56.400 0.035 0.000 0.803 57 E CB -0.516 29.182 29.700 -0.004 0.000 0.750 57 E HN 0.307 nan 8.360 nan 0.000 0.448 58 L N 0.194 121.441 121.223 0.040 0.000 2.089 58 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 58 L C 1.801 178.907 176.870 0.393 0.000 1.079 58 L CA 1.766 56.705 54.840 0.165 0.000 0.758 58 L CB -0.537 41.535 42.059 0.021 0.000 0.891 58 L HN 0.045 nan 8.230 nan 0.000 0.433 59 F N 0.337 120.373 119.950 0.143 0.000 2.039 59 F HA -0.140 4.387 4.527 -0.000 0.000 0.294 59 F C 2.518 178.409 175.800 0.152 0.000 1.130 59 F CA 1.224 59.300 58.000 0.128 0.000 1.189 59 F CB -1.530 37.529 39.000 0.099 0.000 0.983 59 F HN 0.170 nan 8.300 nan 0.000 0.471 60 D N 0.035 120.640 120.400 0.343 0.000 2.200 60 D HA -0.272 4.368 4.640 -0.000 0.000 0.192 60 D C 2.053 178.482 176.300 0.216 0.000 1.008 60 D CA 1.583 55.699 54.000 0.193 0.000 0.872 60 D CB -0.977 39.899 40.800 0.125 0.000 0.923 60 D HN 0.243 nan 8.370 nan 0.000 0.447 61 F N 1.324 121.349 119.950 0.125 0.000 1.983 61 F HA -0.139 4.388 4.527 0.000 0.000 0.295 61 F C 2.403 178.280 175.800 0.128 0.000 1.197 61 F CA 1.036 59.095 58.000 0.097 0.000 1.165 61 F CB -0.992 38.054 39.000 0.077 0.000 0.970 61 F HN -0.142 nan 8.300 nan 0.000 0.488 62 L N 0.274 121.280 121.223 -0.361 0.000 2.058 62 L HA -0.425 3.915 4.340 -0.000 0.000 0.226 62 L C 2.793 179.508 176.870 -0.259 0.000 1.089 62 L CA 2.037 56.611 54.840 -0.444 0.000 0.799 62 L CB -1.327 40.730 42.059 -0.003 0.000 0.900 62 L HN 0.449 nan 8.230 nan 0.000 0.442 63 H N -0.100 118.885 119.070 -0.142 0.000 2.255 63 H HA -0.291 4.265 4.556 -0.000 0.000 0.290 63 H C 2.090 177.363 175.328 -0.092 0.000 1.087 63 H CA 2.408 58.403 56.048 -0.090 0.000 1.213 63 H CB -0.119 29.627 29.762 -0.026 0.000 1.349 63 H HN 0.428 nan 8.280 nan 0.000 0.487 64 A N 1.220 124.111 122.820 0.118 0.000 1.933 64 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 64 A C 2.691 180.217 177.584 -0.096 0.000 1.175 64 A CA 1.532 53.578 52.037 0.015 0.000 0.628 64 A CB -0.595 18.393 19.000 -0.019 0.000 0.814 64 A HN 0.498 nan 8.150 nan 0.000 0.444 65 R N -0.003 120.317 120.500 -0.300 0.000 2.092 65 R HA -0.190 4.150 4.340 -0.000 0.000 0.226 65 R C 1.715 177.914 176.300 -0.169 0.000 1.140 65 R CA 2.189 58.093 56.100 -0.327 0.000 0.910 65 R CB -0.676 29.201 30.300 -0.705 0.000 0.822 65 R HN 0.451 nan 8.270 nan 0.000 0.433 66 D N -0.352 119.934 120.400 -0.191 0.000 2.133 66 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 66 D C 1.932 178.200 176.300 -0.053 0.000 1.001 66 D CA 1.712 55.640 54.000 -0.120 0.000 0.844 66 D CB -0.354 40.357 40.800 -0.150 0.000 0.944 66 D HN 0.376 nan 8.370 nan 0.000 0.447 67 H N 0.555 119.547 119.070 -0.130 0.000 2.265 67 H HA -0.219 4.337 4.556 -0.000 0.000 0.293 67 H C 2.333 177.639 175.328 -0.036 0.000 1.089 67 H CA 1.806 57.809 56.048 -0.075 0.000 1.244 67 H CB -0.970 28.780 29.762 -0.021 0.000 1.355 67 H HN 0.351 nan 8.280 nan 0.000 0.485 68 c N 0.449 119.181 118.600 0.220 0.000 2.393 68 c HA -0.151 4.419 4.570 -0.000 0.000 0.276 68 c C 3.104 177.242 174.090 0.081 0.000 1.215 68 c CA 1.458 57.850 56.329 0.105 0.000 1.743 68 c CB -1.312 41.172 42.510 -0.044 0.000 2.044 68 c HN 0.460 nan 8.230 nan 0.000 0.464 69 V N 1.811 121.735 119.914 0.016 0.000 2.250 69 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 69 V C 2.922 179.003 176.094 -0.022 0.000 1.060 69 V CA 2.652 64.951 62.300 -0.002 0.000 1.030 69 V CB -1.497 30.306 31.823 -0.033 0.000 0.643 69 V HN 0.756 nan 8.190 nan 0.000 0.445 70 A N -2.035 120.738 122.820 -0.079 0.000 2.121 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 70 A C 2.042 179.532 177.584 -0.157 0.000 1.154 70 A CA 1.134 53.048 52.037 -0.205 0.000 0.679 70 A CB -0.802 18.022 19.000 -0.292 0.000 0.795 70 A HN 0.690 nan 8.150 nan 0.000 0.458 71 H N -0.154 118.859 119.070 -0.096 0.000 2.553 71 H HA 0.025 4.581 4.556 -0.000 0.000 0.269 71 H C 0.809 176.131 175.328 -0.011 0.000 1.011 71 H CA 1.476 57.499 56.048 -0.040 0.000 1.150 71 H CB 0.232 30.024 29.762 0.050 0.000 1.339 71 H HN 0.768 nan 8.280 nan 0.000 0.604 72 K N -1.543 118.895 120.400 0.064 0.000 2.350 72 K HA -0.060 4.260 4.320 -0.000 0.000 0.160 72 K C 1.468 178.127 176.600 0.098 0.000 1.946 72 K CA -0.047 56.292 56.287 0.088 0.000 1.138 72 K CB -0.763 31.816 32.500 0.131 0.000 1.916 72 K HN -0.046 nan 8.250 nan 0.000 0.522 73 L N 1.895 123.163 121.223 0.074 0.000 2.197 73 L HA 0.022 4.362 4.340 -0.000 0.000 0.215 73 L C 1.375 178.419 176.870 0.289 0.000 1.095 73 L CA 1.742 56.660 54.840 0.129 0.000 0.764 73 L CB -0.736 41.368 42.059 0.075 0.000 0.897 73 L HN 0.342 nan 8.230 nan 0.000 0.436 74 F N -1.294 118.654 119.950 -0.002 0.000 2.811 74 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 74 F C 2.008 177.805 175.800 -0.005 0.000 1.151 74 F CA -0.298 57.696 58.000 -0.010 0.000 1.412 74 F CB -0.069 38.916 39.000 -0.026 0.000 1.113 74 F HN 0.265 nan 8.300 nan 0.000 0.579 75 N N 0.796 119.602 118.700 0.177 0.000 2.207 75 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 75 N C 1.244 176.791 175.510 0.062 0.000 1.020 75 N CA 1.034 54.142 53.050 0.097 0.000 0.858 75 N CB -0.052 38.485 38.487 0.083 0.000 0.991 75 N HN 0.282 nan 8.380 nan 0.000 0.427 76 K N 0.455 120.897 120.400 0.069 0.000 2.458 76 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 76 K C 0.027 176.642 176.600 0.024 0.000 1.024 76 K CA 0.040 56.352 56.287 0.042 0.000 1.108 76 K CB 0.485 33.014 32.500 0.048 0.000 0.846 76 K HN 0.077 nan 8.250 nan 0.000 0.518 77 L N 1.401 122.632 121.223 0.013 0.000 2.307 77 L HA 0.283 4.623 4.340 -0.000 0.000 0.284 77 L C 0.170 176.985 176.870 -0.091 0.000 1.023 77 L CA -0.621 54.191 54.840 -0.048 0.000 0.810 77 L CB 1.468 43.473 42.059 -0.091 0.000 1.231 77 L HN -0.054 nan 8.230 nan 0.000 0.423 78 K N 0.000 120.349 120.400 -0.084 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 78 K CB 0.000 32.468 32.500 -0.052 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543