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 3cmy_1_A DATA FIRST_RESID 0 DATA SEQUENCE GQRRSRTTFT AEQLEELERA FERTHYPDIY TREELAQRAK LTEARVQVWF DATA SEQUENCE SNRRARWRKQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1 Q N 2.034 121.835 119.800 0.002 0.000 2.286 1 Q HA 0.402 4.765 4.340 0.040 0.000 0.290 1 Q C 0.892 176.893 176.000 0.002 0.000 1.049 1 Q CA 0.193 55.996 55.803 0.001 0.000 0.923 1 Q CB 0.306 29.044 28.738 -0.000 0.000 1.183 1 Q HN 0.683 nan 8.270 nan 0.000 0.383 2 R N 2.368 122.869 120.500 0.002 0.000 2.758 2 R HA 0.562 4.926 4.340 0.040 0.000 0.265 2 R C -0.450 175.851 176.300 0.001 0.000 1.016 2 R CA -1.073 55.029 56.100 0.004 0.000 1.040 2 R CB 0.919 31.222 30.300 0.005 0.000 1.152 2 R HN 0.555 nan 8.270 nan 0.000 0.503 3 R N 1.307 121.809 120.500 0.003 0.000 2.585 3 R HA 0.012 4.375 4.340 0.040 0.000 0.275 3 R C -0.616 175.681 176.300 -0.006 0.000 1.018 3 R CA 0.279 56.379 56.100 -0.001 0.000 1.072 3 R CB 0.518 30.821 30.300 0.004 0.000 0.953 3 R HN 0.688 nan 8.270 nan 0.000 0.419 4 S N 3.265 118.956 115.700 -0.014 0.000 2.560 4 S HA 0.055 4.549 4.470 0.040 0.000 0.284 4 S C -0.065 174.516 174.600 -0.032 0.000 1.327 4 S CA -0.266 57.921 58.200 -0.022 0.000 1.055 4 S CB 0.487 63.670 63.200 -0.027 0.000 0.868 4 S HN 0.486 nan 8.310 nan 0.000 0.506 5 R N 2.105 122.586 120.500 -0.032 0.000 2.502 5 R HA 0.027 4.391 4.340 0.040 0.000 0.292 5 R C 0.229 176.473 176.300 -0.093 0.000 0.998 5 R CA 0.293 56.368 56.100 -0.042 0.000 1.056 5 R CB -0.146 30.138 30.300 -0.027 0.000 0.939 5 R HN 0.495 nan 8.270 nan 0.000 0.411 6 T N 2.474 116.938 114.554 -0.149 0.000 2.884 6 T HA 0.076 4.449 4.350 0.040 0.000 0.298 6 T C 0.323 174.757 174.700 -0.443 0.000 0.998 6 T CA 0.094 62.002 62.100 -0.320 0.000 1.124 6 T CB 1.037 69.632 68.868 -0.455 0.000 0.931 6 T HN 0.403 nan 8.240 nan 0.000 0.531 7 T N 3.974 118.279 114.554 -0.415 0.000 2.771 7 T HA 0.501 4.875 4.350 0.040 0.000 0.281 7 T C -0.457 173.987 174.700 -0.427 0.000 0.982 7 T CA -0.375 61.528 62.100 -0.327 0.000 0.978 7 T CB 0.092 68.876 68.868 -0.140 0.000 0.930 7 T HN 0.292 nan 8.240 nan 0.000 0.447 8 F N 2.479 122.433 119.950 0.007 0.000 2.404 8 F HA 0.400 4.945 4.527 0.030 0.000 0.339 8 F C 1.572 177.357 175.800 -0.025 0.000 1.105 8 F CA -1.052 56.935 58.000 -0.022 0.000 1.087 8 F CB 0.799 39.775 39.000 -0.040 0.000 1.143 8 F HN 0.477 nan 8.300 nan 0.000 0.491 9 T N -0.586 114.053 114.554 0.142 0.000 2.860 9 T HA 0.394 4.768 4.350 0.040 0.000 0.299 9 T C 1.194 175.930 174.700 0.060 0.000 1.045 9 T CA -0.304 61.838 62.100 0.070 0.000 1.071 9 T CB 1.357 70.247 68.868 0.037 0.000 0.985 9 T HN 0.727 nan 8.240 nan 0.000 0.537 10 A N 1.149 123.989 122.820 0.034 0.000 1.978 10 A HA -0.065 4.279 4.320 0.040 0.000 0.220 10 A C 2.188 179.768 177.584 -0.006 0.000 1.170 10 A CA 1.698 53.745 52.037 0.018 0.000 0.636 10 A CB -0.960 18.048 19.000 0.013 0.000 0.810 10 A HN 0.932 nan 8.150 nan 0.000 0.448 11 E N -0.299 119.898 120.200 -0.005 0.000 2.152 11 E HA -0.142 4.232 4.350 0.040 0.000 0.192 11 E C 2.221 178.792 176.600 -0.048 0.000 0.983 11 E CA 1.331 57.719 56.400 -0.020 0.000 0.818 11 E CB -0.176 29.518 29.700 -0.010 0.000 0.758 11 E HN 0.759 nan 8.360 nan 0.000 0.467 12 Q N -0.149 119.625 119.800 -0.043 0.000 2.083 12 Q HA -0.007 4.357 4.340 0.040 0.000 0.198 12 Q C 2.160 178.009 176.000 -0.252 0.000 0.969 12 Q CA 0.721 56.465 55.803 -0.098 0.000 0.838 12 Q CB 0.004 28.747 28.738 0.009 0.000 0.900 12 Q HN 0.281 nan 8.270 nan 0.000 0.436 13 L N 0.699 121.796 121.223 -0.209 0.000 2.131 13 L HA -0.219 4.145 4.340 0.040 0.000 0.210 13 L C 2.103 178.826 176.870 -0.244 0.000 1.092 13 L CA 1.183 55.846 54.840 -0.294 0.000 0.759 13 L CB -0.316 41.681 42.059 -0.104 0.000 0.903 13 L HN 0.292 nan 8.230 nan 0.000 0.435 14 E N -0.235 119.879 120.200 -0.143 0.000 2.017 14 E HA -0.218 4.156 4.350 0.040 0.000 0.193 14 E C 2.146 178.677 176.600 -0.116 0.000 0.997 14 E CA 1.099 57.444 56.400 -0.093 0.000 0.804 14 E CB -0.020 29.649 29.700 -0.052 0.000 0.757 14 E HN 0.393 nan 8.360 nan 0.000 0.448 15 E N 0.599 120.717 120.200 -0.137 0.000 2.118 15 E HA -0.203 4.171 4.350 0.040 0.000 0.195 15 E C 2.281 178.771 176.600 -0.183 0.000 0.992 15 E CA 0.905 57.231 56.400 -0.124 0.000 0.804 15 E CB -0.151 29.482 29.700 -0.111 0.000 0.741 15 E HN 0.312 nan 8.360 nan 0.000 0.458 16 L N 0.861 121.838 121.223 -0.410 0.000 2.072 16 L HA -0.134 4.230 4.340 0.040 0.000 0.205 16 L C 2.427 179.020 176.870 -0.462 0.000 1.079 16 L CA 0.913 55.304 54.840 -0.748 0.000 0.752 16 L CB -0.289 40.648 42.059 -1.869 0.000 0.906 16 L HN -0.023 nan 8.230 nan 0.000 0.436 17 E N 0.029 120.069 120.200 -0.267 0.000 2.150 17 E HA -0.201 4.173 4.350 0.040 0.000 0.193 17 E C 2.157 178.819 176.600 0.104 0.000 0.985 17 E CA 0.682 57.109 56.400 0.046 0.000 0.814 17 E CB -0.096 29.631 29.700 0.045 0.000 0.752 17 E HN 0.382 nan 8.360 nan 0.000 0.466 18 R N 0.779 121.298 120.500 0.032 0.000 2.075 18 R HA -0.072 4.291 4.340 0.040 0.000 0.232 18 R C 2.175 178.545 176.300 0.116 0.000 1.126 18 R CA 1.350 57.487 56.100 0.061 0.000 0.963 18 R CB -0.121 30.192 30.300 0.022 0.000 0.858 18 R HN 0.093 nan 8.270 nan 0.000 0.435 19 A N 0.182 123.095 122.820 0.155 0.000 1.930 19 A HA -0.150 4.194 4.320 0.040 0.000 0.217 19 A C 1.926 179.748 177.584 0.396 0.000 1.175 19 A CA 0.997 53.200 52.037 0.276 0.000 0.627 19 A CB -0.663 18.581 19.000 0.408 0.000 0.815 19 A HN 0.529 nan 8.150 nan 0.000 0.443 20 F N 0.569 120.652 119.950 0.221 0.000 2.325 20 F HA -0.024 4.524 4.527 0.035 0.000 0.299 20 F C 1.999 177.891 175.800 0.154 0.000 1.090 20 F CA 1.718 59.826 58.000 0.179 0.000 1.392 20 F CB 0.024 38.965 39.000 -0.100 0.000 1.053 20 F HN 0.250 nan 8.300 nan 0.000 0.521 21 E N 0.417 120.726 120.200 0.182 0.000 2.204 21 E HA -0.157 4.217 4.350 0.040 0.000 0.194 21 E C 2.288 178.895 176.600 0.011 0.000 0.989 21 E CA 0.908 57.358 56.400 0.082 0.000 0.824 21 E CB -0.224 29.542 29.700 0.110 0.000 0.756 21 E HN 0.434 nan 8.360 nan 0.000 0.477 22 R N -1.188 119.339 120.500 0.044 0.000 2.080 22 R HA 0.040 4.404 4.340 0.040 0.000 0.222 22 R C -0.033 176.253 176.300 -0.022 0.000 1.107 22 R CA 1.403 57.513 56.100 0.016 0.000 0.980 22 R CB 0.279 30.606 30.300 0.045 0.000 0.879 22 R HN 0.070 nan 8.270 nan 0.000 0.439 23 T N -1.510 113.051 114.554 0.012 0.000 3.047 23 T HA 0.182 4.556 4.350 0.040 0.000 0.340 23 T C -0.418 174.318 174.700 0.060 0.000 1.421 23 T CA -0.694 61.397 62.100 -0.016 0.000 1.090 23 T CB 1.307 70.185 68.868 0.017 0.000 1.292 23 T HN 0.328 nan 8.240 nan 0.000 0.480 24 H N 2.281 121.174 119.070 -0.294 0.000 2.544 24 H HA 0.152 4.732 4.556 0.039 0.000 0.269 24 H C -0.365 174.820 175.328 -0.239 0.000 0.970 24 H CA 0.384 56.176 56.048 -0.425 0.000 1.219 24 H CB 0.540 29.893 29.762 -0.682 0.000 1.421 24 H HN 0.444 nan 8.280 nan 0.000 0.555 25 Y N 1.435 121.797 120.300 0.104 0.000 2.511 25 Y HA 0.224 4.791 4.550 0.028 0.000 0.356 25 Y C -2.227 173.621 175.900 -0.088 0.000 1.002 25 Y CA -2.506 55.603 58.100 0.014 0.000 1.127 25 Y CB 0.672 39.138 38.460 0.010 0.000 1.137 25 Y HN 0.078 nan 8.280 nan 0.000 0.652 26 P HA 0.040 nan 4.420 nan 0.000 0.271 26 P C -0.216 177.017 177.300 -0.112 0.000 1.216 26 P CA -0.088 62.904 63.100 -0.179 0.000 0.771 26 P CB 1.326 32.752 31.700 -0.457 0.000 0.864 27 D N 1.901 122.276 120.400 -0.043 0.000 2.393 27 D HA -0.055 4.608 4.640 0.040 0.000 0.246 27 D C 1.171 177.425 176.300 -0.078 0.000 1.275 27 D CA -0.526 53.455 54.000 -0.032 0.000 0.979 27 D CB 0.222 41.042 40.800 0.034 0.000 1.101 27 D HN 0.151 nan 8.370 nan 0.000 0.505 28 I N -0.286 120.192 120.570 -0.154 0.000 2.286 28 I HA -0.229 3.964 4.170 0.040 0.000 0.248 28 I C 1.561 177.570 176.117 -0.180 0.000 1.115 28 I CA 1.350 62.524 61.300 -0.211 0.000 1.392 28 I CB -0.622 37.179 38.000 -0.332 0.000 1.065 28 I HN 0.402 nan 8.210 nan 0.000 0.418 29 Y N 0.456 120.739 120.300 -0.028 0.000 2.200 29 Y HA -0.185 4.392 4.550 0.046 0.000 0.290 29 Y C 2.706 178.588 175.900 -0.030 0.000 1.137 29 Y CA 1.954 60.040 58.100 -0.023 0.000 1.163 29 Y CB -1.474 36.975 38.460 -0.020 0.000 0.988 29 Y HN 0.119 nan 8.280 nan 0.000 0.518 30 T N -0.099 114.523 114.554 0.113 0.000 2.777 30 T HA -0.115 4.259 4.350 0.040 0.000 0.266 30 T C 1.963 176.656 174.700 -0.013 0.000 1.040 30 T CA 1.202 63.324 62.100 0.036 0.000 1.141 30 T CB -0.146 68.721 68.868 -0.002 0.000 0.868 30 T HN 0.269 nan 8.240 nan 0.000 0.444 31 R N 0.872 121.337 120.500 -0.058 0.000 2.092 31 R HA -0.019 4.345 4.340 0.040 0.000 0.231 31 R C 2.513 178.804 176.300 -0.014 0.000 1.119 31 R CA 0.919 56.976 56.100 -0.072 0.000 0.970 31 R CB -0.130 30.111 30.300 -0.099 0.000 0.864 31 R HN 0.380 nan 8.270 nan 0.000 0.440 32 E N 0.894 121.092 120.200 -0.003 0.000 2.072 32 E HA -0.174 4.200 4.350 0.040 0.000 0.191 32 E C 1.805 178.421 176.600 0.027 0.000 0.985 32 E CA 1.135 57.544 56.400 0.014 0.000 0.801 32 E CB 0.029 29.742 29.700 0.021 0.000 0.750 32 E HN 0.429 nan 8.360 nan 0.000 0.452 33 E N 0.302 120.524 120.200 0.037 0.000 2.208 33 E HA -0.140 4.233 4.350 0.040 0.000 0.193 33 E C 2.024 178.636 176.600 0.021 0.000 0.988 33 E CA 0.266 56.686 56.400 0.033 0.000 0.828 33 E CB 0.039 29.761 29.700 0.038 0.000 0.763 33 E HN 0.016 nan 8.360 nan 0.000 0.478 34 L N 0.454 121.688 121.223 0.019 0.000 2.131 34 L HA 0.033 4.396 4.340 0.040 0.000 0.206 34 L C 2.104 178.980 176.870 0.010 0.000 1.087 34 L CA 1.606 56.455 54.840 0.015 0.000 0.767 34 L CB -0.446 41.631 42.059 0.030 0.000 0.917 34 L HN -0.017 nan 8.230 nan 0.000 0.441 35 A N -0.921 121.910 122.820 0.019 0.000 1.933 35 A HA -0.277 4.067 4.320 0.040 0.000 0.218 35 A C 2.319 179.914 177.584 0.019 0.000 1.175 35 A CA 1.918 53.970 52.037 0.024 0.000 0.628 35 A CB -0.638 18.381 19.000 0.031 0.000 0.814 35 A HN 0.644 nan 8.150 nan 0.000 0.444 36 Q N -0.677 119.133 119.800 0.017 0.000 2.016 36 Q HA -0.145 4.219 4.340 0.040 0.000 0.200 36 Q C 2.346 178.351 176.000 0.009 0.000 0.978 36 Q CA 1.319 57.131 55.803 0.014 0.000 0.833 36 Q CB -0.105 28.642 28.738 0.016 0.000 0.895 36 Q HN 0.648 nan 8.270 nan 0.000 0.427 37 R N -0.513 119.991 120.500 0.006 0.000 2.105 37 R HA -0.136 4.228 4.340 0.040 0.000 0.239 37 R C 1.866 178.163 176.300 -0.006 0.000 1.135 37 R CA 1.297 57.397 56.100 -0.000 0.000 0.967 37 R CB -0.148 30.150 30.300 -0.003 0.000 0.861 37 R HN 0.239 nan 8.270 nan 0.000 0.442 38 A N 0.333 123.149 122.820 -0.007 0.000 2.267 38 A HA 0.079 4.423 4.320 0.040 0.000 0.213 38 A C 0.053 177.642 177.584 0.008 0.000 1.192 38 A CA -0.135 51.894 52.037 -0.013 0.000 0.851 38 A CB 0.211 19.188 19.000 -0.039 0.000 0.881 38 A HN 0.208 nan 8.150 nan 0.000 0.494 39 K N -0.711 119.697 120.400 0.012 0.000 3.150 39 K HA -0.166 4.178 4.320 0.040 0.000 0.267 39 K C -0.837 175.781 176.600 0.031 0.000 1.028 39 K CA 0.667 56.965 56.287 0.018 0.000 0.753 39 K CB -2.102 30.406 32.500 0.013 0.000 1.288 39 K HN 0.519 nan 8.250 nan 0.000 0.473 40 L N -0.196 121.051 121.223 0.041 0.000 2.303 40 L HA 0.409 4.772 4.340 0.040 0.000 0.266 40 L C 1.137 178.039 176.870 0.054 0.000 1.011 40 L CA -1.025 53.854 54.840 0.065 0.000 0.818 40 L CB 1.783 43.905 42.059 0.104 0.000 1.326 40 L HN 0.219 nan 8.230 nan 0.000 0.435 41 T N -3.510 111.081 114.554 0.061 0.000 2.899 41 T HA 0.049 4.423 4.350 0.040 0.000 0.295 41 T C 0.802 175.540 174.700 0.064 0.000 1.033 41 T CA -0.489 61.643 62.100 0.053 0.000 1.084 41 T CB 1.354 70.251 68.868 0.048 0.000 0.979 41 T HN 0.710 nan 8.240 nan 0.000 0.532 42 E N 0.956 121.184 120.200 0.047 0.000 2.204 42 E HA -0.147 4.227 4.350 0.040 0.000 0.195 42 E C 2.124 178.763 176.600 0.065 0.000 0.990 42 E CA 1.259 57.685 56.400 0.045 0.000 0.821 42 E CB -0.522 29.189 29.700 0.018 0.000 0.750 42 E HN 0.833 nan 8.360 nan 0.000 0.477 43 A N 1.098 123.957 122.820 0.066 0.000 1.898 43 A HA -0.134 4.209 4.320 0.040 0.000 0.216 43 A C 2.242 179.899 177.584 0.122 0.000 1.181 43 A CA 1.445 53.529 52.037 0.078 0.000 0.620 43 A CB -0.378 18.658 19.000 0.061 0.000 0.819 43 A HN 0.068 nan 8.150 nan 0.000 0.442 44 R N -0.330 120.254 120.500 0.139 0.000 2.115 44 R HA -0.018 4.346 4.340 0.040 0.000 0.230 44 R C 1.912 178.375 176.300 0.272 0.000 1.111 44 R CA 1.460 57.688 56.100 0.214 0.000 0.976 44 R CB -1.025 29.407 30.300 0.219 0.000 0.870 44 R HN 0.328 nan 8.270 nan 0.000 0.445 45 V N 0.286 120.328 119.914 0.213 0.000 2.358 45 V HA -0.220 3.924 4.120 0.040 0.000 0.246 45 V C 2.391 178.705 176.094 0.368 0.000 1.047 45 V CA 2.023 64.475 62.300 0.254 0.000 1.035 45 V CB -0.491 31.426 31.823 0.156 0.000 0.658 45 V HN 0.418 nan 8.190 nan 0.000 0.452 46 Q N -0.292 119.643 119.800 0.226 0.000 2.084 46 Q HA -0.183 4.181 4.340 0.040 0.000 0.202 46 Q C 2.241 178.380 176.000 0.232 0.000 0.978 46 Q CA 2.097 58.015 55.803 0.191 0.000 0.844 46 Q CB -0.078 28.721 28.738 0.101 0.000 0.898 46 Q HN 0.502 nan 8.270 nan 0.000 0.426 47 V N -0.191 119.851 119.914 0.214 0.000 2.343 47 V HA -0.240 3.904 4.120 0.040 0.000 0.247 47 V C 1.750 177.956 176.094 0.187 0.000 1.051 47 V CA 1.895 64.301 62.300 0.176 0.000 1.036 47 V CB -0.741 31.180 31.823 0.164 0.000 0.654 47 V HN 0.600 nan 8.190 nan 0.000 0.451 48 W N 0.003 121.348 121.300 0.075 0.000 2.342 48 W HA -0.215 4.465 4.660 0.033 0.000 0.297 48 W C 2.107 178.537 176.519 -0.148 0.000 1.213 48 W CA 1.563 58.866 57.345 -0.071 0.000 1.251 48 W CB -0.317 29.006 29.460 -0.228 0.000 1.136 48 W HN 0.247 nan 8.180 nan 0.000 0.526 49 F N -0.284 119.725 119.950 0.099 0.000 2.206 49 F HA -0.144 4.400 4.527 0.029 0.000 0.298 49 F C 2.922 178.590 175.800 -0.221 0.000 1.090 49 F CA 1.836 59.812 58.000 -0.042 0.000 1.323 49 F CB -1.102 37.975 39.000 0.128 0.000 1.028 49 F HN -0.163 nan 8.300 nan 0.000 0.492 50 S N 0.156 115.873 115.700 0.029 0.000 2.356 50 S HA -0.189 4.305 4.470 0.040 0.000 0.223 50 S C 2.054 176.562 174.600 -0.153 0.000 1.032 50 S CA 1.694 59.875 58.200 -0.033 0.000 1.005 50 S CB -0.341 62.874 63.200 0.025 0.000 0.867 50 S HN 0.329 nan 8.310 nan 0.000 0.449 51 N N 0.883 119.434 118.700 -0.247 0.000 2.331 51 N HA -0.015 4.749 4.740 0.040 0.000 0.180 51 N C 1.855 177.056 175.510 -0.515 0.000 1.019 51 N CA 0.741 53.600 53.050 -0.318 0.000 0.881 51 N CB -0.429 37.889 38.487 -0.283 0.000 0.972 51 N HN 0.362 nan 8.380 nan 0.000 0.435 52 R N 1.599 121.586 120.500 -0.855 0.000 2.093 52 R HA 0.159 4.523 4.340 0.040 0.000 0.224 52 R C 1.997 177.841 176.300 -0.761 0.000 1.101 52 R CA 1.032 56.421 56.100 -1.186 0.000 0.979 52 R CB -0.099 28.899 30.300 -2.168 0.000 0.877 52 R HN 0.093 nan 8.270 nan 0.000 0.441 53 R N -0.313 119.928 120.500 -0.432 0.000 2.092 53 R HA -0.011 4.353 4.340 0.040 0.000 0.231 53 R C 2.164 178.498 176.300 0.055 0.000 1.119 53 R CA 1.313 57.381 56.100 -0.053 0.000 0.970 53 R CB -0.390 29.892 30.300 -0.029 0.000 0.864 53 R HN 0.283 nan 8.270 nan 0.000 0.440 54 A N 1.288 124.070 122.820 -0.064 0.000 1.902 54 A HA -0.215 4.129 4.320 0.040 0.000 0.217 54 A C 2.125 179.692 177.584 -0.028 0.000 1.181 54 A CA 1.542 53.564 52.037 -0.025 0.000 0.623 54 A CB -0.467 18.494 19.000 -0.065 0.000 0.818 54 A HN 0.252 nan 8.150 nan 0.000 0.443 55 R N -1.966 118.470 120.500 -0.108 0.000 2.152 55 R HA -0.192 4.172 4.340 0.040 0.000 0.232 55 R C 1.880 178.178 176.300 -0.003 0.000 1.117 55 R CA 1.741 57.782 56.100 -0.099 0.000 0.981 55 R CB -0.405 29.774 30.300 -0.201 0.000 0.870 55 R HN 0.715 nan 8.270 nan 0.000 0.451 56 W N 0.982 122.203 121.300 -0.131 0.000 2.453 56 W HA 0.002 4.684 4.660 0.037 0.000 0.289 56 W C 1.516 178.050 176.519 0.024 0.000 1.215 56 W CA 1.073 58.407 57.345 -0.019 0.000 1.297 56 W CB 0.120 29.636 29.460 0.093 0.000 1.113 56 W HN -0.060 nan 8.180 nan 0.000 0.551 57 R N 0.187 120.722 120.500 0.058 0.000 2.153 57 R HA 0.009 4.373 4.340 0.040 0.000 0.218 57 R C 2.420 178.643 176.300 -0.129 0.000 1.072 57 R CA 1.453 57.493 56.100 -0.100 0.000 0.990 57 R CB -0.586 29.765 30.300 0.085 0.000 0.889 57 R HN 0.142 nan 8.270 nan 0.000 0.452 58 K N 1.633 121.985 120.400 -0.080 0.000 2.148 58 K HA -0.094 4.249 4.320 0.040 0.000 0.204 58 K C 1.172 177.711 176.600 -0.100 0.000 1.050 58 K CA 0.872 57.116 56.287 -0.072 0.000 0.942 58 K CB -0.527 31.939 32.500 -0.055 0.000 0.724 58 K HN 0.333 nan 8.250 nan 0.000 0.446 59 Q N 0.000 119.715 119.800 -0.142 0.000 2.315 59 Q HA 0.000 4.364 4.340 0.040 0.000 0.214 59 Q CA 0.000 55.714 55.803 -0.149 0.000 1.022 59 Q CB 0.000 28.599 28.738 -0.232 0.000 1.108 59 Q HN 0.000 nan 8.270 nan 0.000 0.481