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 3cjh_1_J DATA FIRST_RESID 29 DATA SEQUENCE SKQKVQMSIH QFTNIcFKKc VESVNDSNLS SQEEQcLSNc VNRFLDTNIR DATA SEQUENCE IVNGLQN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.594 174.600 -0.011 0.000 1.055 29 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 29 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 30 K N 1.886 122.280 120.400 -0.010 0.000 2.209 30 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 30 K C 1.847 178.433 176.600 -0.022 0.000 1.048 30 K CA 1.530 57.809 56.287 -0.014 0.000 0.940 30 K CB -0.392 32.102 32.500 -0.009 0.000 0.729 30 K HN 0.685 nan 8.250 nan 0.000 0.451 31 Q N 1.342 121.129 119.800 -0.022 0.000 2.339 31 Q HA 0.025 4.364 4.340 -0.001 0.000 0.205 31 Q C 1.383 177.354 176.000 -0.047 0.000 0.925 31 Q CA 0.429 56.215 55.803 -0.028 0.000 0.898 31 Q CB 0.053 28.783 28.738 -0.015 0.000 1.013 31 Q HN 0.287 nan 8.270 nan 0.000 0.504 32 K N 0.869 121.245 120.400 -0.040 0.000 2.155 32 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 32 K C 2.148 178.708 176.600 -0.067 0.000 1.052 32 K CA 1.039 57.298 56.287 -0.047 0.000 0.948 32 K CB -0.083 32.401 32.500 -0.027 0.000 0.728 32 K HN 0.053 nan 8.250 nan 0.000 0.448 33 V N 1.923 121.803 119.914 -0.057 0.000 2.295 33 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 33 V C 2.116 178.133 176.094 -0.128 0.000 1.049 33 V CA 1.767 64.033 62.300 -0.057 0.000 1.024 33 V CB -0.200 31.603 31.823 -0.033 0.000 0.648 33 V HN 0.349 nan 8.190 nan 0.000 0.447 34 Q N -0.740 118.953 119.800 -0.177 0.000 2.077 34 Q HA -0.274 4.065 4.340 -0.001 0.000 0.206 34 Q C 2.226 177.825 176.000 -0.668 0.000 0.989 34 Q CA 2.491 58.074 55.803 -0.366 0.000 0.853 34 Q CB -0.451 28.130 28.738 -0.261 0.000 0.907 34 Q HN 0.625 nan 8.270 nan 0.000 0.418 35 M N 0.367 119.741 119.600 -0.377 0.000 2.175 35 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 35 M C 2.302 178.455 176.300 -0.244 0.000 1.063 35 M CA 1.232 56.382 55.300 -0.250 0.000 1.119 35 M CB -0.086 32.462 32.600 -0.086 0.000 1.377 35 M HN 0.097 nan 8.290 nan 0.000 0.415 36 S N 0.830 116.382 115.700 -0.246 0.000 2.356 36 S HA -0.085 4.384 4.470 -0.001 0.000 0.223 36 S C 1.834 176.234 174.600 -0.333 0.000 1.032 36 S CA 0.988 58.961 58.200 -0.378 0.000 1.005 36 S CB -0.391 62.693 63.200 -0.194 0.000 0.867 36 S HN 0.318 nan 8.310 nan 0.000 0.449 37 I N 2.190 122.695 120.570 -0.110 0.000 2.194 37 I HA -0.198 3.972 4.170 -0.001 0.000 0.246 37 I C 2.358 178.484 176.117 0.015 0.000 1.093 37 I CA 1.629 62.940 61.300 0.019 0.000 1.355 37 I CB -1.594 36.378 38.000 -0.047 0.000 1.046 37 I HN 0.322 nan 8.210 nan 0.000 0.413 38 H N 0.441 119.474 119.070 -0.063 0.000 2.293 38 H HA -0.201 4.354 4.556 -0.001 0.000 0.300 38 H C 2.180 177.441 175.328 -0.112 0.000 1.082 38 H CA 1.865 57.866 56.048 -0.079 0.000 1.308 38 H CB -0.573 29.137 29.762 -0.086 0.000 1.375 38 H HN 0.457 nan 8.280 nan 0.000 0.495 39 Q N -0.049 119.710 119.800 -0.069 0.000 2.084 39 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 39 Q C 1.858 177.723 176.000 -0.225 0.000 0.978 39 Q CA 1.356 57.038 55.803 -0.202 0.000 0.844 39 Q CB -0.078 28.454 28.738 -0.343 0.000 0.898 39 Q HN 0.222 nan 8.270 nan 0.000 0.426 40 F N 0.694 120.564 119.950 -0.133 0.000 2.146 40 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 40 F C 2.531 178.271 175.800 -0.100 0.000 1.096 40 F CA 1.537 59.417 58.000 -0.200 0.000 1.275 40 F CB -1.030 37.872 39.000 -0.164 0.000 1.008 40 F HN 0.075 nan 8.300 nan 0.000 0.480 41 T N -0.182 114.465 114.554 0.155 0.000 2.684 41 T HA -0.265 4.084 4.350 -0.001 0.000 0.267 41 T C 1.834 176.600 174.700 0.110 0.000 1.036 41 T CA 1.774 63.946 62.100 0.121 0.000 1.148 41 T CB -0.582 68.337 68.868 0.085 0.000 0.863 41 T HN 0.176 nan 8.240 nan 0.000 0.436 42 N N 1.203 119.934 118.700 0.051 0.000 2.104 42 N HA -0.080 4.660 4.740 -0.001 0.000 0.190 42 N C 1.726 177.288 175.510 0.086 0.000 1.024 42 N CA 1.422 54.499 53.050 0.045 0.000 0.853 42 N CB -0.406 38.077 38.487 -0.006 0.000 1.008 42 N HN 0.492 nan 8.380 nan 0.000 0.424 43 I N -0.808 119.788 120.570 0.042 0.000 2.163 43 I HA -0.222 3.947 4.170 -0.001 0.000 0.240 43 I C 2.084 178.253 176.117 0.086 0.000 1.081 43 I CA 0.835 62.160 61.300 0.042 0.000 1.353 43 I CB -0.903 37.070 38.000 -0.046 0.000 1.054 43 I HN 0.197 nan 8.210 nan 0.000 0.407 44 c N 0.732 119.387 118.600 0.092 0.000 2.440 44 c HA -0.127 4.442 4.570 -0.001 0.000 0.278 44 c C 2.811 176.972 174.090 0.119 0.000 1.295 44 c CA 0.242 56.629 56.329 0.097 0.000 1.738 44 c CB -1.082 41.477 42.510 0.081 0.000 1.987 44 c HN 0.526 nan 8.230 nan 0.000 0.492 45 F N 2.331 122.293 119.950 0.019 0.000 2.095 45 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 45 F C 2.308 178.117 175.800 0.016 0.000 1.104 45 F CA 1.871 59.881 58.000 0.016 0.000 1.232 45 F CB -0.419 38.589 39.000 0.013 0.000 0.987 45 F HN 0.153 nan 8.300 nan 0.000 0.475 46 K N 0.219 120.699 120.400 0.132 0.000 2.044 46 K HA -0.234 4.085 4.320 -0.001 0.000 0.210 46 K C 2.036 178.599 176.600 -0.061 0.000 1.049 46 K CA 2.217 58.515 56.287 0.018 0.000 0.927 46 K CB -0.291 32.259 32.500 0.084 0.000 0.713 46 K HN 0.301 nan 8.250 nan 0.000 0.443 47 K N -0.203 120.188 120.400 -0.015 0.000 2.228 47 K HA -0.024 4.296 4.320 -0.001 0.000 0.202 47 K C 1.977 178.548 176.600 -0.047 0.000 1.051 47 K CA 0.955 57.234 56.287 -0.012 0.000 0.960 47 K CB 0.134 32.656 32.500 0.035 0.000 0.743 47 K HN 0.188 nan 8.250 nan 0.000 0.458 48 c N 0.019 118.570 118.600 -0.083 0.000 2.791 48 c HA 0.157 4.727 4.570 -0.001 0.000 0.288 48 c C 0.870 174.862 174.090 -0.162 0.000 1.271 48 c CA -0.367 55.907 56.329 -0.091 0.000 1.726 48 c CB 0.475 42.954 42.510 -0.051 0.000 2.145 48 c HN 0.000 nan 8.230 nan 0.000 0.572 49 V N 2.924 122.650 119.914 -0.313 0.000 2.218 49 V HA 0.087 4.206 4.120 -0.001 0.000 0.261 49 V C 1.494 177.413 176.094 -0.292 0.000 1.142 49 V CA 0.205 62.271 62.300 -0.389 0.000 0.965 49 V CB 0.039 31.383 31.823 -0.798 0.000 1.190 49 V HN 0.504 nan 8.190 nan 0.000 0.478 50 E N 3.152 123.254 120.200 -0.164 0.000 2.049 50 E HA -0.172 4.177 4.350 -0.001 0.000 0.198 50 E C 0.806 177.351 176.600 -0.091 0.000 1.007 50 E CA 1.830 58.166 56.400 -0.106 0.000 0.809 50 E CB 0.333 29.993 29.700 -0.068 0.000 0.749 50 E HN 0.734 nan 8.360 nan 0.000 0.450 51 S N -1.186 114.464 115.700 -0.084 0.000 2.556 51 S HA 0.499 4.968 4.470 -0.001 0.000 0.271 51 S C -0.861 173.716 174.600 -0.038 0.000 1.135 51 S CA -0.971 57.199 58.200 -0.051 0.000 0.858 51 S CB 2.199 65.382 63.200 -0.030 0.000 1.114 51 S HN -0.015 nan 8.310 nan 0.000 0.468 52 V N 3.172 123.080 119.914 -0.009 0.000 2.294 52 V HA 0.416 4.535 4.120 -0.001 0.000 0.272 52 V C 0.025 176.128 176.094 0.015 0.000 1.027 52 V CA -0.490 61.819 62.300 0.016 0.000 0.823 52 V CB 0.161 32.013 31.823 0.049 0.000 1.030 52 V HN 1.035 nan 8.190 nan 0.000 0.457 53 N N 1.681 120.388 118.700 0.010 0.000 2.160 53 N HA 0.175 4.915 4.740 -0.001 0.000 0.226 53 N C -0.230 175.288 175.510 0.012 0.000 1.256 53 N CA -0.371 52.685 53.050 0.010 0.000 0.890 53 N CB 0.774 39.264 38.487 0.005 0.000 1.116 53 N HN 0.637 nan 8.380 nan 0.000 0.517 54 D N -2.393 118.017 120.400 0.017 0.000 2.677 54 D HA 0.267 4.906 4.640 -0.001 0.000 0.298 54 D C -0.482 175.834 176.300 0.027 0.000 1.250 54 D CA -0.674 53.337 54.000 0.018 0.000 0.888 54 D CB 1.010 41.818 40.800 0.013 0.000 1.397 54 D HN -0.197 nan 8.370 nan 0.000 0.461 55 S N -1.198 114.517 115.700 0.026 0.000 2.492 55 S HA 0.158 4.627 4.470 -0.001 0.000 0.218 55 S C 0.218 174.839 174.600 0.035 0.000 1.016 55 S CA -0.175 58.044 58.200 0.032 0.000 0.916 55 S CB -0.388 62.827 63.200 0.024 0.000 0.791 55 S HN 0.380 nan 8.310 nan 0.000 0.513 56 N N 1.799 120.515 118.700 0.027 0.000 2.530 56 N HA 0.268 5.008 4.740 -0.001 0.000 0.273 56 N C -0.816 174.712 175.510 0.029 0.000 1.173 56 N CA 0.077 53.142 53.050 0.026 0.000 0.967 56 N CB 0.523 39.020 38.487 0.017 0.000 1.109 56 N HN 0.240 nan 8.380 nan 0.000 0.453 57 L N 1.437 122.680 121.223 0.033 0.000 2.313 57 L HA 0.179 4.519 4.340 -0.001 0.000 0.282 57 L C 1.149 178.029 176.870 0.017 0.000 1.092 57 L CA -0.486 54.372 54.840 0.030 0.000 0.831 57 L CB 0.385 42.468 42.059 0.040 0.000 1.159 57 L HN 0.604 nan 8.230 nan 0.000 0.442 58 S N 1.406 117.110 115.700 0.008 0.000 2.606 58 S HA 0.038 4.507 4.470 -0.001 0.000 0.257 58 S C 1.391 175.994 174.600 0.004 0.000 1.327 58 S CA -0.120 58.082 58.200 0.004 0.000 0.984 58 S CB 1.244 64.442 63.200 -0.002 0.000 0.941 58 S HN 0.755 nan 8.310 nan 0.000 0.576 59 S N 0.544 116.245 115.700 0.003 0.000 2.351 59 S HA -0.286 4.184 4.470 -0.001 0.000 0.220 59 S C 1.917 176.517 174.600 0.000 0.000 1.035 59 S CA 1.470 59.671 58.200 0.002 0.000 1.031 59 S CB -1.327 61.874 63.200 0.001 0.000 0.928 59 S HN 0.821 nan 8.310 nan 0.000 0.433 60 Q N 1.727 121.525 119.800 -0.003 0.000 1.978 60 Q HA -0.290 4.050 4.340 -0.001 0.000 0.211 60 Q C 2.420 178.416 176.000 -0.007 0.000 1.013 60 Q CA 2.547 58.347 55.803 -0.006 0.000 0.869 60 Q CB -0.511 28.222 28.738 -0.009 0.000 0.953 60 Q HN 0.954 nan 8.270 nan 0.000 0.415 61 E N -0.475 119.718 120.200 -0.012 0.000 2.396 61 E HA -0.215 4.134 4.350 -0.001 0.000 0.200 61 E C 1.560 178.159 176.600 -0.003 0.000 1.023 61 E CA 1.155 57.545 56.400 -0.017 0.000 0.857 61 E CB -0.157 29.524 29.700 -0.033 0.000 0.775 61 E HN 0.478 nan 8.360 nan 0.000 0.525 62 E N 0.377 120.579 120.200 0.004 0.000 2.112 62 E HA -0.177 4.172 4.350 -0.001 0.000 0.190 62 E C 2.063 178.668 176.600 0.008 0.000 0.979 62 E CA 0.821 57.228 56.400 0.012 0.000 0.814 62 E CB 0.186 29.894 29.700 0.012 0.000 0.762 62 E HN 0.181 nan 8.360 nan 0.000 0.460 63 Q N 0.045 119.847 119.800 0.003 0.000 2.137 63 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 63 Q C 2.124 178.125 176.000 0.001 0.000 0.960 63 Q CA 1.231 57.034 55.803 0.001 0.000 0.847 63 Q CB -0.529 28.208 28.738 -0.001 0.000 0.915 63 Q HN 0.325 nan 8.270 nan 0.000 0.448 64 c N -0.432 118.168 118.600 -0.000 0.000 2.413 64 c HA -0.125 4.444 4.570 -0.001 0.000 0.276 64 c C 2.359 176.453 174.090 0.007 0.000 1.236 64 c CA 0.877 57.206 56.329 0.001 0.000 1.735 64 c CB -1.185 41.321 42.510 -0.007 0.000 2.031 64 c HN 0.617 nan 8.230 nan 0.000 0.474 65 L N 1.786 123.015 121.223 0.010 0.000 2.042 65 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 65 L C 2.992 179.868 176.870 0.011 0.000 1.076 65 L CA 2.761 57.614 54.840 0.022 0.000 0.749 65 L CB -0.979 41.101 42.059 0.035 0.000 0.893 65 L HN 0.666 nan 8.230 nan 0.000 0.432 66 S N -1.729 113.973 115.700 0.003 0.000 2.388 66 S HA -0.084 4.385 4.470 -0.001 0.000 0.223 66 S C 1.836 176.425 174.600 -0.018 0.000 1.034 66 S CA 0.597 58.791 58.200 -0.011 0.000 0.963 66 S CB -0.545 62.651 63.200 -0.007 0.000 0.827 66 S HN 0.379 nan 8.310 nan 0.000 0.481 67 N N 1.703 120.399 118.700 -0.008 0.000 2.036 67 N HA -0.146 4.594 4.740 -0.001 0.000 0.195 67 N C 2.035 177.546 175.510 0.003 0.000 1.037 67 N CA 1.454 54.501 53.050 -0.005 0.000 0.855 67 N CB -1.522 36.966 38.487 0.002 0.000 1.033 67 N HN 0.602 nan 8.380 nan 0.000 0.423 68 c N 0.927 119.536 118.600 0.016 0.000 2.376 68 c HA -0.134 4.435 4.570 -0.001 0.000 0.275 68 c C 2.754 176.864 174.090 0.033 0.000 1.200 68 c CA 1.232 57.590 56.329 0.048 0.000 1.756 68 c CB -1.032 41.509 42.510 0.052 0.000 2.050 68 c HN 0.298 nan 8.230 nan 0.000 0.460 69 V N 1.858 121.736 119.914 -0.060 0.000 2.287 69 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 69 V C 2.461 178.447 176.094 -0.180 0.000 1.053 69 V CA 2.491 64.655 62.300 -0.227 0.000 1.027 69 V CB -1.031 30.641 31.823 -0.252 0.000 0.646 69 V HN 0.584 nan 8.190 nan 0.000 0.447 70 N N 0.195 118.841 118.700 -0.090 0.000 2.058 70 N HA -0.167 4.572 4.740 -0.001 0.000 0.191 70 N C 2.078 177.571 175.510 -0.029 0.000 1.037 70 N CA 1.448 54.461 53.050 -0.062 0.000 0.848 70 N CB -0.332 38.131 38.487 -0.039 0.000 1.021 70 N HN 0.263 nan 8.380 nan 0.000 0.422 71 R N 0.499 120.996 120.500 -0.005 0.000 2.105 71 R HA -0.021 4.319 4.340 -0.001 0.000 0.239 71 R C 1.966 178.264 176.300 -0.003 0.000 1.135 71 R CA 0.873 56.972 56.100 -0.001 0.000 0.967 71 R CB -0.932 29.376 30.300 0.013 0.000 0.861 71 R HN 0.216 nan 8.270 nan 0.000 0.442 72 F N -0.068 119.833 119.950 -0.082 0.000 2.113 72 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 72 F C 1.807 177.579 175.800 -0.046 0.000 1.103 72 F CA 1.358 59.326 58.000 -0.052 0.000 1.248 72 F CB -0.153 38.801 39.000 -0.077 0.000 0.999 72 F HN -0.043 nan 8.300 nan 0.000 0.475 73 L N -0.437 120.837 121.223 0.085 0.000 2.046 73 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 73 L C 2.151 179.031 176.870 0.017 0.000 1.077 73 L CA 1.338 56.209 54.840 0.052 0.000 0.747 73 L CB -0.796 41.248 42.059 -0.025 0.000 0.896 73 L HN 0.068 nan 8.230 nan 0.000 0.432 74 D N -0.494 119.897 120.400 -0.016 0.000 2.123 74 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 74 D C 2.144 178.414 176.300 -0.050 0.000 0.992 74 D CA 1.890 55.873 54.000 -0.029 0.000 0.833 74 D CB -0.209 40.571 40.800 -0.033 0.000 0.954 74 D HN 0.307 nan 8.370 nan 0.000 0.455 75 T N 1.548 116.041 114.554 -0.101 0.000 2.652 75 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 75 T C 1.689 176.326 174.700 -0.105 0.000 1.039 75 T CA 0.910 62.920 62.100 -0.151 0.000 1.153 75 T CB -0.241 68.434 68.868 -0.321 0.000 0.863 75 T HN 0.152 nan 8.240 nan 0.000 0.428 76 N N 1.224 119.884 118.700 -0.066 0.000 2.061 76 N HA -0.092 4.647 4.740 -0.001 0.000 0.193 76 N C 1.962 177.479 175.510 0.010 0.000 1.030 76 N CA 1.391 54.448 53.050 0.012 0.000 0.856 76 N CB -0.409 38.145 38.487 0.111 0.000 1.023 76 N HN 0.426 nan 8.380 nan 0.000 0.424 77 I N 0.639 121.214 120.570 0.009 0.000 2.179 77 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 77 I C 2.585 178.699 176.117 -0.005 0.000 1.088 77 I CA 0.912 62.216 61.300 0.007 0.000 1.357 77 I CB -0.285 37.719 38.000 0.006 0.000 1.051 77 I HN 0.009 nan 8.210 nan 0.000 0.409 78 R N 1.094 121.583 120.500 -0.018 0.000 2.096 78 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 78 R C 2.084 178.373 176.300 -0.020 0.000 1.139 78 R CA 1.760 57.847 56.100 -0.022 0.000 0.952 78 R CB -0.474 29.806 30.300 -0.034 0.000 0.854 78 R HN 0.182 nan 8.270 nan 0.000 0.436 79 I N -0.640 119.915 120.570 -0.025 0.000 2.179 79 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 79 I C 2.284 178.398 176.117 -0.006 0.000 1.088 79 I CA 1.139 62.428 61.300 -0.019 0.000 1.357 79 I CB -0.797 37.189 38.000 -0.024 0.000 1.051 79 I HN 0.076 nan 8.210 nan 0.000 0.409 80 V N 0.743 120.657 119.914 0.001 0.000 2.358 80 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 80 V C 2.321 178.418 176.094 0.004 0.000 1.047 80 V CA 1.874 64.178 62.300 0.008 0.000 1.035 80 V CB -0.497 31.335 31.823 0.016 0.000 0.658 80 V HN 0.421 nan 8.190 nan 0.000 0.452 81 N N 1.199 119.900 118.700 0.002 0.000 2.043 81 N HA -0.127 4.613 4.740 -0.001 0.000 0.193 81 N C 1.868 177.378 175.510 -0.001 0.000 1.037 81 N CA 1.954 55.004 53.050 0.000 0.000 0.851 81 N CB -1.142 37.344 38.487 -0.002 0.000 1.027 81 N HN 0.594 nan 8.380 nan 0.000 0.422 82 G N 1.183 109.980 108.800 -0.004 0.000 2.450 82 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 82 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 82 G C 1.619 176.517 174.900 -0.003 0.000 1.130 82 G CA 0.371 45.468 45.100 -0.005 0.000 0.760 82 G HN 0.266 nan 8.290 nan 0.000 0.557 83 L N -0.673 120.549 121.223 -0.001 0.000 2.291 83 L HA 0.033 4.372 4.340 -0.001 0.000 0.214 83 L C 2.369 179.240 176.870 0.002 0.000 1.120 83 L CA 0.736 55.576 54.840 0.001 0.000 0.799 83 L CB -0.002 42.059 42.059 0.003 0.000 0.925 83 L HN 0.288 nan 8.230 nan 0.000 0.446 84 Q N -0.806 118.995 119.800 0.002 0.000 2.189 84 Q HA 0.158 4.497 4.340 -0.001 0.000 0.221 84 Q C -0.300 175.701 176.000 0.001 0.000 0.848 84 Q CA -0.274 55.531 55.803 0.002 0.000 1.007 84 Q CB 0.543 29.283 28.738 0.003 0.000 1.116 84 Q HN 0.306 nan 8.270 nan 0.000 0.481 85 N N 0.000 118.700 118.700 -0.000 0.000 1.763 85 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 85 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 85 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 85 N HN 0.000 nan 8.380 nan 0.000 0.667