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 3fxd_1_B DATA FIRST_RESID 29 DATA SEQUENCE VTDATLGSVY SEIISPVKDC ILTVAKAVSF NPGGKDNTDA VEVLTELNTK DATA SEQUENCE VERAALNQ 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.096 176.094 0.004 0.000 1.182 29 V CA 0.000 62.302 62.300 0.003 0.000 1.235 29 V CB 0.000 31.826 31.823 0.004 0.000 1.184 30 T N -1.181 113.375 114.554 0.005 0.000 2.754 30 T HA 0.509 4.859 4.350 0.000 0.000 0.286 30 T C -0.025 174.678 174.700 0.005 0.000 0.997 30 T CA 0.615 62.718 62.100 0.005 0.000 0.982 30 T CB 0.814 69.686 68.868 0.006 0.000 1.027 30 T HN 1.126 nan 8.240 nan 0.000 0.529 31 D N -0.172 120.231 120.400 0.005 0.000 2.363 31 D HA 0.410 5.050 4.640 0.000 0.000 0.240 31 D C 0.140 176.445 176.300 0.008 0.000 1.236 31 D CA 0.123 54.126 54.000 0.006 0.000 0.927 31 D CB 0.358 41.161 40.800 0.005 0.000 1.150 31 D HN 0.907 nan 8.370 nan 0.000 0.458 32 A N 0.906 123.730 122.820 0.008 0.000 2.388 32 A HA 0.550 4.870 4.320 0.000 0.000 0.257 32 A C 0.292 177.884 177.584 0.013 0.000 1.095 32 A CA 0.041 52.085 52.037 0.010 0.000 0.791 32 A CB 0.139 19.144 19.000 0.008 0.000 1.029 32 A HN 0.627 nan 8.150 nan 0.000 0.489 33 T N -0.592 113.973 114.554 0.019 0.000 2.831 33 T HA 0.538 4.888 4.350 0.000 0.000 0.287 33 T C 1.019 175.738 174.700 0.032 0.000 1.070 33 T CA -0.712 61.401 62.100 0.022 0.000 1.010 33 T CB 0.494 69.374 68.868 0.020 0.000 1.264 33 T HN 0.294 nan 8.240 nan 0.000 0.532 34 L N 0.440 121.683 121.223 0.033 0.000 2.017 34 L HA 0.067 4.407 4.340 0.000 0.000 0.208 34 L C 2.995 179.911 176.870 0.076 0.000 1.073 34 L CA 1.935 56.803 54.840 0.047 0.000 0.745 34 L CB -1.062 41.017 42.059 0.032 0.000 0.894 34 L HN 1.009 nan 8.230 nan 0.000 0.432 35 G N -1.268 107.570 108.800 0.062 0.000 2.422 35 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 35 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 35 G C 1.815 176.780 174.900 0.109 0.000 1.146 35 G CA 1.040 46.192 45.100 0.087 0.000 0.769 35 G HN 0.369 nan 8.290 nan 0.000 0.547 36 S N -0.417 115.324 115.700 0.067 0.000 2.355 36 S HA -0.091 4.380 4.470 0.000 0.000 0.222 36 S C 2.515 177.139 174.600 0.040 0.000 1.031 36 S CA 1.458 59.686 58.200 0.047 0.000 0.993 36 S CB -0.289 62.927 63.200 0.028 0.000 0.859 36 S HN 0.116 nan 8.310 nan 0.000 0.453 37 V N 0.872 120.815 119.914 0.048 0.000 2.343 37 V HA -0.134 3.986 4.120 0.000 0.000 0.247 37 V C 2.083 178.189 176.094 0.020 0.000 1.051 37 V CA 2.168 64.487 62.300 0.031 0.000 1.036 37 V CB -0.923 30.925 31.823 0.041 0.000 0.654 37 V HN 0.712 nan 8.190 nan 0.000 0.451 38 Y N 1.879 122.178 120.300 -0.002 0.000 2.163 38 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 38 Y C 2.811 178.710 175.900 -0.002 0.000 1.136 38 Y CA 2.006 60.105 58.100 -0.002 0.000 1.147 38 Y CB -0.285 38.174 38.460 -0.002 0.000 0.987 38 Y HN 0.358 nan 8.280 nan 0.000 0.509 39 S N -0.891 114.812 115.700 0.005 0.000 2.436 39 S HA -0.073 4.397 4.470 0.000 0.000 0.228 39 S C 1.341 175.884 174.600 -0.094 0.000 1.014 39 S CA 1.206 59.381 58.200 -0.042 0.000 0.950 39 S CB -0.250 63.011 63.200 0.102 0.000 0.784 39 S HN 0.676 nan 8.310 nan 0.000 0.504 40 E N -0.225 119.932 120.200 -0.073 0.000 2.526 40 E HA 0.405 4.755 4.350 0.000 0.000 0.208 40 E C 0.920 177.476 176.600 -0.074 0.000 0.997 40 E CA 0.057 56.421 56.400 -0.060 0.000 0.961 40 E CB 0.439 30.124 29.700 -0.025 0.000 1.030 40 E HN 0.551 nan 8.360 nan 0.000 0.483 41 I N -0.438 120.069 120.570 -0.105 0.000 3.664 41 I HA 0.024 4.194 4.170 0.000 0.000 0.251 41 I C 1.896 177.930 176.117 -0.138 0.000 1.134 41 I CA -0.101 61.143 61.300 -0.093 0.000 1.520 41 I CB 0.112 38.077 38.000 -0.058 0.000 1.638 41 I HN -0.044 nan 8.210 nan 0.000 0.431 42 I N 0.822 121.280 120.570 -0.186 0.000 2.163 42 I HA -0.330 3.840 4.170 0.000 0.000 0.243 42 I C 2.726 178.656 176.117 -0.312 0.000 1.085 42 I CA 1.840 63.006 61.300 -0.223 0.000 1.347 42 I CB -0.299 37.574 38.000 -0.212 0.000 1.044 42 I HN 0.265 nan 8.210 nan 0.000 0.408 43 S N 0.553 115.942 115.700 -0.518 0.000 2.368 43 S HA -0.050 4.420 4.470 0.000 0.000 0.224 43 S C -0.402 174.081 174.600 -0.195 0.000 1.029 43 S CA 1.334 59.287 58.200 -0.412 0.000 0.988 43 S CB -0.894 62.009 63.200 -0.496 0.000 0.838 43 S HN 0.173 nan 8.310 nan 0.000 0.462 44 P HA 0.048 nan 4.420 nan 0.000 0.220 44 P C 1.481 178.735 177.300 -0.077 0.000 1.152 44 P CA 0.543 63.587 63.100 -0.094 0.000 0.812 44 P CB -0.013 31.640 31.700 -0.078 0.000 0.792 45 V N 0.736 120.599 119.914 -0.086 0.000 2.427 45 V HA -0.209 3.911 4.120 0.000 0.000 0.248 45 V C 2.507 178.567 176.094 -0.057 0.000 1.051 45 V CA 1.538 63.800 62.300 -0.063 0.000 1.048 45 V CB -0.944 30.843 31.823 -0.060 0.000 0.666 45 V HN 0.155 nan 8.190 nan 0.000 0.456 46 K N 0.219 120.577 120.400 -0.069 0.000 2.097 46 K HA -0.225 4.095 4.320 0.000 0.000 0.206 46 K C 1.659 178.233 176.600 -0.042 0.000 1.049 46 K CA 1.885 58.142 56.287 -0.050 0.000 0.933 46 K CB -0.381 32.088 32.500 -0.050 0.000 0.717 46 K HN 0.438 nan 8.250 nan 0.000 0.442 47 D N 0.574 120.946 120.400 -0.047 0.000 2.144 47 D HA -0.114 4.526 4.640 0.000 0.000 0.200 47 D C 2.073 178.352 176.300 -0.034 0.000 0.978 47 D CA 0.903 54.881 54.000 -0.036 0.000 0.833 47 D CB -0.451 40.328 40.800 -0.035 0.000 0.961 47 D HN 0.246 nan 8.370 nan 0.000 0.470 48 C N 0.538 119.816 119.300 -0.037 0.000 2.446 48 C HA -0.028 4.432 4.460 0.000 0.000 0.277 48 C C 2.861 177.829 174.990 -0.036 0.000 1.275 48 C CA -0.054 58.944 59.018 -0.033 0.000 1.727 48 C CB -0.904 26.818 27.740 -0.031 0.000 2.010 48 C HN 0.324 nan 8.230 nan 0.000 0.486 49 I N 0.771 121.319 120.570 -0.037 0.000 2.179 49 I HA -0.222 3.948 4.170 0.000 0.000 0.242 49 I C 2.419 178.509 176.117 -0.045 0.000 1.088 49 I CA 1.568 62.846 61.300 -0.037 0.000 1.357 49 I CB -0.455 37.526 38.000 -0.032 0.000 1.051 49 I HN 0.331 nan 8.210 nan 0.000 0.409 50 L N -0.107 121.091 121.223 -0.042 0.000 2.046 50 L HA -0.191 4.149 4.340 0.000 0.000 0.208 50 L C 2.641 179.470 176.870 -0.067 0.000 1.077 50 L CA 1.542 56.353 54.840 -0.049 0.000 0.747 50 L CB -1.093 40.945 42.059 -0.036 0.000 0.896 50 L HN 0.268 nan 8.230 nan 0.000 0.432 51 T N -0.335 114.185 114.554 -0.057 0.000 2.746 51 T HA -0.143 4.207 4.350 0.000 0.000 0.267 51 T C 2.026 176.670 174.700 -0.093 0.000 1.039 51 T CA 1.288 63.349 62.100 -0.065 0.000 1.142 51 T CB -0.191 68.655 68.868 -0.037 0.000 0.866 51 T HN 0.062 nan 8.240 nan 0.000 0.444 52 V N 1.654 121.524 119.914 -0.074 0.000 2.427 52 V HA -0.132 3.988 4.120 0.000 0.000 0.248 52 V C 2.870 178.899 176.094 -0.109 0.000 1.051 52 V CA 1.558 63.811 62.300 -0.078 0.000 1.048 52 V CB -1.175 30.617 31.823 -0.051 0.000 0.666 52 V HN 0.519 nan 8.190 nan 0.000 0.456 53 A N 0.153 122.910 122.820 -0.105 0.000 1.933 53 A HA -0.263 4.057 4.320 0.000 0.000 0.218 53 A C 2.222 179.692 177.584 -0.192 0.000 1.175 53 A CA 2.263 54.231 52.037 -0.115 0.000 0.628 53 A CB -0.463 18.485 19.000 -0.085 0.000 0.814 53 A HN 0.468 nan 8.150 nan 0.000 0.444 54 K N 0.307 120.558 120.400 -0.249 0.000 2.057 54 K HA 0.037 4.357 4.320 0.000 0.000 0.207 54 K C 1.976 178.093 176.600 -0.805 0.000 1.049 54 K CA 1.627 57.641 56.287 -0.455 0.000 0.931 54 K CB -0.615 31.665 32.500 -0.367 0.000 0.714 54 K HN 0.309 nan 8.250 nan 0.000 0.440 55 A N 0.130 122.647 122.820 -0.506 0.000 1.902 55 A HA -0.111 4.209 4.320 0.000 0.000 0.217 55 A C 2.316 179.752 177.584 -0.246 0.000 1.181 55 A CA 1.870 53.684 52.037 -0.371 0.000 0.623 55 A CB -0.849 18.079 19.000 -0.120 0.000 0.818 55 A HN 0.123 nan 8.150 nan 0.000 0.443 56 V N 1.093 120.897 119.914 -0.184 0.000 2.392 56 V HA -0.264 3.856 4.120 0.000 0.000 0.249 56 V C 2.979 179.021 176.094 -0.086 0.000 1.059 56 V CA 2.415 64.656 62.300 -0.097 0.000 1.051 56 V CB -0.943 30.834 31.823 -0.077 0.000 0.658 56 V HN 0.838 nan 8.190 nan 0.000 0.455 57 S N -0.778 114.821 115.700 -0.168 0.000 2.447 57 S HA -0.086 4.384 4.470 0.000 0.000 0.233 57 S C 1.827 176.477 174.600 0.083 0.000 1.006 57 S CA 1.056 59.209 58.200 -0.079 0.000 0.957 57 S CB -0.612 62.518 63.200 -0.117 0.000 0.773 57 S HN 0.581 nan 8.310 nan 0.000 0.507 58 F N 1.903 121.852 119.950 -0.001 0.000 2.016 58 F HA 0.215 4.742 4.527 0.000 0.000 0.290 58 F C 0.735 176.535 175.800 -0.001 0.000 1.166 58 F CA -0.029 57.971 58.000 -0.001 0.000 1.156 58 F CB -0.189 38.810 39.000 -0.001 0.000 0.995 58 F HN 0.237 nan 8.300 nan 0.000 0.477 59 N N -0.211 118.640 118.700 0.252 0.000 2.310 59 N HA 0.360 5.100 4.740 0.000 0.000 0.292 59 N C -2.482 173.075 175.510 0.079 0.000 1.049 59 N CA -1.122 52.003 53.050 0.125 0.000 0.849 59 N CB 2.873 41.422 38.487 0.104 0.000 1.532 59 N HN -0.039 nan 8.380 nan 0.000 0.479 60 P HA 0.260 nan 4.420 nan 0.000 0.535 60 P C -0.968 176.346 177.300 0.023 0.000 0.978 60 P CA 0.191 63.315 63.100 0.040 0.000 2.508 60 P CB 0.222 31.945 31.700 0.038 0.000 1.142 61 G N 0.236 109.047 108.800 0.018 0.000 4.975 61 G HA2 0.567 4.527 3.960 0.000 0.000 0.312 61 G HA3 0.567 4.527 3.960 0.000 0.000 0.312 61 G C -0.007 174.899 174.900 0.009 0.000 1.425 61 G CA -0.036 45.071 45.100 0.011 0.000 1.076 61 G HN 0.496 nan 8.290 nan 0.000 0.586 62 G N -0.246 108.560 108.800 0.009 0.000 2.389 62 G HA2 0.430 4.390 3.960 0.000 0.000 0.328 62 G HA3 0.430 4.390 3.960 0.000 0.000 0.328 62 G C 0.563 175.465 174.900 0.002 0.000 1.133 62 G CA -0.621 44.483 45.100 0.007 0.000 0.891 62 G HN 0.291 nan 8.290 nan 0.000 0.485 63 K N 0.183 120.584 120.400 0.002 0.000 2.305 63 K HA -0.020 4.300 4.320 0.000 0.000 0.199 63 K C 1.252 177.851 176.600 -0.002 0.000 1.047 63 K CA 0.703 56.989 56.287 -0.001 0.000 0.976 63 K CB 0.148 32.648 32.500 -0.000 0.000 0.765 63 K HN 0.483 nan 8.250 nan 0.000 0.474 64 D N 1.107 121.506 120.400 -0.001 0.000 2.084 64 D HA -0.157 4.483 4.640 0.000 0.000 0.196 64 D C 1.500 177.797 176.300 -0.006 0.000 0.985 64 D CA 1.029 55.027 54.000 -0.002 0.000 0.826 64 D CB -0.364 40.436 40.800 0.001 0.000 0.978 64 D HN 0.203 nan 8.370 nan 0.000 0.456 65 N N 0.422 119.118 118.700 -0.007 0.000 2.120 65 N HA -0.103 4.637 4.740 0.000 0.000 0.188 65 N C 1.859 177.358 175.510 -0.019 0.000 1.024 65 N CA 1.024 54.065 53.050 -0.015 0.000 0.852 65 N CB -0.702 37.774 38.487 -0.020 0.000 1.003 65 N HN 0.159 nan 8.380 nan 0.000 0.424 66 T N 1.719 116.264 114.554 -0.015 0.000 2.684 66 T HA -0.123 4.227 4.350 0.000 0.000 0.267 66 T C 1.138 175.830 174.700 -0.014 0.000 1.036 66 T CA 1.356 63.447 62.100 -0.015 0.000 1.148 66 T CB -0.311 68.550 68.868 -0.011 0.000 0.863 66 T HN 0.201 nan 8.240 nan 0.000 0.436 67 D N 1.098 121.492 120.400 -0.011 0.000 2.144 67 D HA -0.008 4.632 4.640 0.000 0.000 0.199 67 D C 2.282 178.575 176.300 -0.012 0.000 0.984 67 D CA 1.124 55.118 54.000 -0.010 0.000 0.834 67 D CB -0.444 40.352 40.800 -0.007 0.000 0.955 67 D HN 0.415 nan 8.370 nan 0.000 0.465 68 A N 0.494 123.306 122.820 -0.013 0.000 1.902 68 A HA -0.125 4.195 4.320 0.000 0.000 0.217 68 A C 2.523 180.096 177.584 -0.019 0.000 1.181 68 A CA 1.062 53.090 52.037 -0.016 0.000 0.623 68 A CB -0.718 18.272 19.000 -0.017 0.000 0.818 68 A HN 0.141 nan 8.150 nan 0.000 0.443 69 V N 0.296 120.197 119.914 -0.021 0.000 2.287 69 V HA -0.300 3.820 4.120 0.000 0.000 0.248 69 V C 2.448 178.531 176.094 -0.018 0.000 1.053 69 V CA 2.424 64.710 62.300 -0.023 0.000 1.027 69 V CB -0.853 30.954 31.823 -0.026 0.000 0.646 69 V HN 0.665 nan 8.190 nan 0.000 0.447 70 E N -0.288 119.903 120.200 -0.015 0.000 2.047 70 E HA -0.171 4.179 4.350 0.000 0.000 0.191 70 E C 2.263 178.857 176.600 -0.011 0.000 0.987 70 E CA 1.486 57.879 56.400 -0.012 0.000 0.799 70 E CB -0.287 29.407 29.700 -0.010 0.000 0.752 70 E HN 0.438 nan 8.360 nan 0.000 0.449 71 V N 1.656 121.563 119.914 -0.012 0.000 2.295 71 V HA -0.259 3.861 4.120 0.000 0.000 0.246 71 V C 2.330 178.416 176.094 -0.013 0.000 1.049 71 V CA 1.552 63.846 62.300 -0.011 0.000 1.024 71 V CB -0.441 31.376 31.823 -0.011 0.000 0.648 71 V HN 0.250 nan 8.190 nan 0.000 0.447 72 L N -0.612 120.601 121.223 -0.016 0.000 2.093 72 L HA -0.148 4.192 4.340 0.000 0.000 0.208 72 L C 2.606 179.465 176.870 -0.018 0.000 1.085 72 L CA 1.761 56.589 54.840 -0.019 0.000 0.755 72 L CB -0.906 41.139 42.059 -0.022 0.000 0.904 72 L HN 0.332 nan 8.230 nan 0.000 0.435 73 T N -0.590 113.955 114.554 -0.016 0.000 2.746 73 T HA -0.168 4.182 4.350 0.000 0.000 0.267 73 T C 1.718 176.412 174.700 -0.010 0.000 1.039 73 T CA 1.352 63.445 62.100 -0.013 0.000 1.142 73 T CB -0.129 68.732 68.868 -0.011 0.000 0.866 73 T HN 0.421 nan 8.240 nan 0.000 0.444 74 E N 0.704 120.898 120.200 -0.009 0.000 2.110 74 E HA -0.096 4.254 4.350 0.000 0.000 0.193 74 E C 2.192 178.787 176.600 -0.007 0.000 0.988 74 E CA 0.765 57.161 56.400 -0.007 0.000 0.804 74 E CB -0.286 29.410 29.700 -0.006 0.000 0.745 74 E HN 0.255 nan 8.360 nan 0.000 0.458 75 L N 1.908 123.125 121.223 -0.010 0.000 1.994 75 L HA -0.174 4.166 4.340 0.000 0.000 0.208 75 L C 1.784 178.646 176.870 -0.012 0.000 1.071 75 L CA 1.868 56.701 54.840 -0.012 0.000 0.745 75 L CB -0.605 41.444 42.059 -0.015 0.000 0.892 75 L HN -0.036 nan 8.230 nan 0.000 0.431 76 N N -0.918 117.773 118.700 -0.015 0.000 2.188 76 N HA -0.137 4.603 4.740 0.000 0.000 0.184 76 N C 1.701 177.209 175.510 -0.003 0.000 1.018 76 N CA 1.741 54.783 53.050 -0.014 0.000 0.858 76 N CB -0.345 38.131 38.487 -0.019 0.000 0.989 76 N HN 0.475 nan 8.380 nan 0.000 0.426 77 T N 0.501 115.054 114.554 -0.002 0.000 2.788 77 T HA -0.050 4.300 4.350 0.000 0.000 0.268 77 T C 1.784 176.486 174.700 0.004 0.000 1.044 77 T CA 1.028 63.130 62.100 0.003 0.000 1.139 77 T CB 0.027 68.895 68.868 0.002 0.000 0.867 77 T HN 0.289 nan 8.240 nan 0.000 0.454 78 K N 0.457 120.858 120.400 0.001 0.000 2.062 78 K HA 0.027 4.347 4.320 0.000 0.000 0.205 78 K C 2.292 178.894 176.600 0.003 0.000 1.051 78 K CA 0.756 57.043 56.287 0.001 0.000 0.941 78 K CB -0.190 32.310 32.500 -0.001 0.000 0.719 78 K HN 0.143 nan 8.250 nan 0.000 0.440 79 V N 1.509 121.424 119.914 0.001 0.000 2.453 79 V HA -0.178 3.942 4.120 0.000 0.000 0.247 79 V C 1.828 177.930 176.094 0.013 0.000 1.048 79 V CA 1.613 63.915 62.300 0.003 0.000 1.049 79 V CB -0.334 31.485 31.823 -0.005 0.000 0.672 79 V HN 0.296 nan 8.190 nan 0.000 0.457 80 E N -0.108 120.102 120.200 0.017 0.000 2.153 80 E HA -0.228 4.122 4.350 0.000 0.000 0.194 80 E C 2.427 179.042 176.600 0.025 0.000 0.988 80 E CA 1.099 57.517 56.400 0.030 0.000 0.811 80 E CB -0.123 29.596 29.700 0.032 0.000 0.746 80 E HN 0.442 nan 8.360 nan 0.000 0.466 81 R N 0.462 120.972 120.500 0.016 0.000 2.062 81 R HA -0.079 4.261 4.340 0.000 0.000 0.229 81 R C 2.251 178.559 176.300 0.012 0.000 1.128 81 R CA 1.211 57.318 56.100 0.013 0.000 0.960 81 R CB -0.179 30.126 30.300 0.008 0.000 0.855 81 R HN 0.130 nan 8.270 nan 0.000 0.432 82 A N 0.942 123.769 122.820 0.012 0.000 1.908 82 A HA -0.117 4.203 4.320 0.000 0.000 0.218 82 A C 2.333 179.926 177.584 0.015 0.000 1.181 82 A CA 1.751 53.795 52.037 0.011 0.000 0.627 82 A CB -0.817 18.188 19.000 0.009 0.000 0.818 82 A HN 0.539 nan 8.150 nan 0.000 0.445 83 A N -0.794 122.039 122.820 0.021 0.000 2.125 83 A HA 0.095 4.415 4.320 0.000 0.000 0.219 83 A C 1.815 179.413 177.584 0.023 0.000 1.156 83 A CA 1.182 53.236 52.037 0.027 0.000 0.671 83 A CB -0.449 18.577 19.000 0.044 0.000 0.794 83 A HN 0.472 nan 8.150 nan 0.000 0.459 84 L N -1.313 119.922 121.223 0.019 0.000 2.611 84 L HA 0.113 4.453 4.340 0.000 0.000 0.229 84 L C 1.205 178.081 176.870 0.010 0.000 1.137 84 L CA 0.485 55.333 54.840 0.014 0.000 0.901 84 L CB -0.507 41.560 42.059 0.013 0.000 1.098 84 L HN 0.674 nan 8.230 nan 0.000 0.456 85 N N -0.373 118.333 118.700 0.010 0.000 2.946 85 N HA -0.312 4.428 4.740 0.000 0.000 0.223 85 N C 0.408 175.921 175.510 0.006 0.000 0.850 85 N CA 1.410 54.464 53.050 0.007 0.000 1.057 85 N CB -0.025 38.466 38.487 0.006 0.000 1.020 85 N HN 0.450 nan 8.380 nan 0.000 0.616 86 Q N 0.000 119.804 119.800 0.006 0.000 2.315 86 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 86 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 86 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 86 Q HN 0.000 nan 8.270 nan 0.000 0.481