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_F DATA FIRST_RESID 29 DATA SEQUENCE SKQKVQMSIH QFTNIcFKKc VESVNDSNLS SQEEQcLSNc VNRFLDTNIR DATA SEQUENCE IVNGLQNT 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 -0.009 0.000 1.055 29 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 29 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 30 K N 1.447 121.842 120.400 -0.010 0.000 2.365 30 K HA -0.079 4.240 4.320 -0.000 0.000 0.199 30 K C 1.858 178.445 176.600 -0.023 0.000 1.045 30 K CA 1.219 57.498 56.287 -0.013 0.000 0.962 30 K CB -0.316 32.179 32.500 -0.009 0.000 0.759 30 K HN 0.693 nan 8.250 nan 0.000 0.469 31 Q N 1.587 121.373 119.800 -0.023 0.000 2.259 31 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 31 Q C 1.370 177.339 176.000 -0.051 0.000 0.938 31 Q CA 0.472 56.257 55.803 -0.032 0.000 0.872 31 Q CB -0.082 28.645 28.738 -0.019 0.000 0.971 31 Q HN 0.225 nan 8.270 nan 0.000 0.494 32 K N 0.809 121.184 120.400 -0.041 0.000 2.442 32 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 32 K C 1.963 178.527 176.600 -0.060 0.000 1.042 32 K CA 0.769 57.028 56.287 -0.047 0.000 0.958 32 K CB 0.086 32.571 32.500 -0.025 0.000 0.766 32 K HN 0.050 nan 8.250 nan 0.000 0.474 33 V N 1.361 121.241 119.914 -0.056 0.000 2.307 33 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 33 V C 2.084 178.098 176.094 -0.133 0.000 1.045 33 V CA 1.691 63.957 62.300 -0.056 0.000 1.024 33 V CB -0.055 31.747 31.823 -0.036 0.000 0.651 33 V HN 0.337 nan 8.190 nan 0.000 0.449 34 Q N -0.817 118.867 119.800 -0.195 0.000 2.002 34 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 34 Q C 2.219 177.831 176.000 -0.646 0.000 0.988 34 Q CA 2.412 57.956 55.803 -0.431 0.000 0.843 34 Q CB -0.629 27.920 28.738 -0.314 0.000 0.908 34 Q HN 0.609 nan 8.270 nan 0.000 0.420 35 M N 0.612 120.013 119.600 -0.332 0.000 2.106 35 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 35 M C 2.073 178.241 176.300 -0.220 0.000 1.068 35 M CA 1.711 56.895 55.300 -0.193 0.000 1.100 35 M CB 0.047 32.590 32.600 -0.096 0.000 1.351 35 M HN 0.136 nan 8.290 nan 0.000 0.404 36 S N 0.300 115.857 115.700 -0.239 0.000 2.362 36 S HA -0.035 4.434 4.470 -0.000 0.000 0.221 36 S C 1.753 176.162 174.600 -0.319 0.000 1.032 36 S CA 0.859 58.838 58.200 -0.368 0.000 0.973 36 S CB -0.367 62.718 63.200 -0.190 0.000 0.849 36 S HN 0.370 nan 8.310 nan 0.000 0.465 37 I N 2.451 122.960 120.570 -0.102 0.000 2.248 37 I HA -0.205 3.964 4.170 -0.000 0.000 0.248 37 I C 2.344 178.475 176.117 0.024 0.000 1.107 37 I CA 1.654 62.969 61.300 0.025 0.000 1.373 37 I CB -1.540 36.433 38.000 -0.044 0.000 1.055 37 I HN 0.322 nan 8.210 nan 0.000 0.418 38 H N 0.397 119.430 119.070 -0.062 0.000 2.321 38 H HA -0.190 4.366 4.556 -0.001 0.000 0.300 38 H C 2.196 177.457 175.328 -0.112 0.000 1.087 38 H CA 1.832 57.834 56.048 -0.078 0.000 1.319 38 H CB -0.465 29.246 29.762 -0.085 0.000 1.379 38 H HN 0.503 nan 8.280 nan 0.000 0.501 39 Q N -0.014 119.739 119.800 -0.078 0.000 2.123 39 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 39 Q C 1.690 177.557 176.000 -0.221 0.000 0.966 39 Q CA 1.075 56.756 55.803 -0.203 0.000 0.845 39 Q CB -0.086 28.431 28.738 -0.369 0.000 0.907 39 Q HN 0.190 nan 8.270 nan 0.000 0.439 40 F N 1.072 120.942 119.950 -0.133 0.000 2.134 40 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 40 F C 2.485 178.224 175.800 -0.100 0.000 1.097 40 F CA 1.579 59.458 58.000 -0.202 0.000 1.264 40 F CB -1.040 37.862 39.000 -0.162 0.000 1.001 40 F HN 0.079 nan 8.300 nan 0.000 0.479 41 T N -0.156 114.491 114.554 0.156 0.000 2.684 41 T HA -0.275 4.074 4.350 -0.000 0.000 0.267 41 T C 1.831 176.598 174.700 0.112 0.000 1.036 41 T CA 1.809 63.983 62.100 0.123 0.000 1.148 41 T CB -0.597 68.324 68.868 0.087 0.000 0.863 41 T HN 0.182 nan 8.240 nan 0.000 0.436 42 N N 1.167 119.898 118.700 0.052 0.000 2.069 42 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 42 N C 1.733 177.296 175.510 0.087 0.000 1.031 42 N CA 1.419 54.497 53.050 0.045 0.000 0.852 42 N CB -0.401 38.082 38.487 -0.007 0.000 1.018 42 N HN 0.497 nan 8.380 nan 0.000 0.423 43 I N -0.779 119.816 120.570 0.041 0.000 2.163 43 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 43 I C 2.088 178.255 176.117 0.083 0.000 1.081 43 I CA 0.827 62.150 61.300 0.038 0.000 1.353 43 I CB -0.911 37.057 38.000 -0.054 0.000 1.054 43 I HN 0.197 nan 8.210 nan 0.000 0.407 44 c N 0.771 119.424 118.600 0.088 0.000 2.440 44 c HA -0.138 4.432 4.570 -0.000 0.000 0.278 44 c C 2.815 176.974 174.090 0.115 0.000 1.295 44 c CA 0.306 56.691 56.329 0.094 0.000 1.738 44 c CB -1.107 41.450 42.510 0.078 0.000 1.987 44 c HN 0.533 nan 8.230 nan 0.000 0.492 45 F N 2.295 122.255 119.950 0.018 0.000 2.095 45 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 45 F C 2.299 178.108 175.800 0.015 0.000 1.104 45 F CA 1.836 59.845 58.000 0.015 0.000 1.232 45 F CB -0.393 38.614 39.000 0.012 0.000 0.987 45 F HN 0.159 nan 8.300 nan 0.000 0.475 46 K N 0.196 120.672 120.400 0.126 0.000 2.032 46 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 46 K C 2.032 178.596 176.600 -0.060 0.000 1.048 46 K CA 2.093 58.392 56.287 0.019 0.000 0.927 46 K CB -0.254 32.297 32.500 0.086 0.000 0.712 46 K HN 0.298 nan 8.250 nan 0.000 0.441 47 K N -0.202 120.188 120.400 -0.017 0.000 2.228 47 K HA -0.009 4.310 4.320 -0.000 0.000 0.202 47 K C 1.952 178.522 176.600 -0.049 0.000 1.051 47 K CA 0.911 57.190 56.287 -0.013 0.000 0.960 47 K CB 0.160 32.680 32.500 0.034 0.000 0.743 47 K HN 0.170 nan 8.250 nan 0.000 0.458 48 c N 0.274 118.823 118.600 -0.085 0.000 2.791 48 c HA 0.165 4.735 4.570 -0.000 0.000 0.288 48 c C 0.673 174.662 174.090 -0.168 0.000 1.271 48 c CA -0.431 55.841 56.329 -0.095 0.000 1.726 48 c CB 0.371 42.847 42.510 -0.055 0.000 2.145 48 c HN -0.013 nan 8.230 nan 0.000 0.572 49 V N 3.534 123.258 119.914 -0.317 0.000 2.277 49 V HA 0.173 4.293 4.120 -0.000 0.000 0.269 49 V C 1.166 177.087 176.094 -0.288 0.000 1.036 49 V CA 0.107 62.176 62.300 -0.384 0.000 0.821 49 V CB 0.557 31.921 31.823 -0.766 0.000 1.052 49 V HN 0.488 nan 8.190 nan 0.000 0.462 50 E N 3.121 123.224 120.200 -0.162 0.000 2.502 50 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 50 E C 0.163 176.715 176.600 -0.081 0.000 1.062 50 E CA 0.562 56.899 56.400 -0.105 0.000 0.867 50 E CB 0.513 30.173 29.700 -0.067 0.000 0.888 50 E HN 0.725 nan 8.360 nan 0.000 0.510 51 S N -1.403 114.244 115.700 -0.089 0.000 2.678 51 S HA 0.292 4.762 4.470 -0.000 0.000 0.290 51 S C -0.922 173.658 174.600 -0.034 0.000 1.047 51 S CA -0.877 57.294 58.200 -0.048 0.000 0.851 51 S CB 1.135 64.318 63.200 -0.028 0.000 1.058 51 S HN -0.024 nan 8.310 nan 0.000 0.451 52 V N 2.581 122.494 119.914 -0.002 0.000 2.294 52 V HA 0.464 4.584 4.120 -0.000 0.000 0.272 52 V C 0.178 176.283 176.094 0.019 0.000 1.027 52 V CA -0.378 61.937 62.300 0.025 0.000 0.823 52 V CB 0.142 32.001 31.823 0.060 0.000 1.030 52 V HN 1.022 nan 8.190 nan 0.000 0.457 53 N N 1.873 120.582 118.700 0.014 0.000 2.360 53 N HA 0.103 4.843 4.740 -0.000 0.000 0.211 53 N C -0.136 175.382 175.510 0.014 0.000 1.147 53 N CA -0.060 52.996 53.050 0.011 0.000 0.866 53 N CB 0.839 39.328 38.487 0.005 0.000 1.206 53 N HN 0.794 nan 8.380 nan 0.000 0.478 54 D N -0.690 119.720 120.400 0.016 0.000 2.533 54 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 54 D C -0.034 176.283 176.300 0.027 0.000 1.056 54 D CA -0.723 53.288 54.000 0.018 0.000 1.054 54 D CB 0.872 41.680 40.800 0.014 0.000 1.400 54 D HN -0.057 nan 8.370 nan 0.000 0.533 55 S N -0.648 115.068 115.700 0.027 0.000 2.622 55 S HA 0.163 4.633 4.470 -0.000 0.000 0.236 55 S C -0.056 174.566 174.600 0.037 0.000 0.956 55 S CA -0.589 57.632 58.200 0.035 0.000 0.971 55 S CB -0.811 62.405 63.200 0.027 0.000 0.782 55 S HN 0.389 nan 8.310 nan 0.000 0.468 56 N N 1.185 119.904 118.700 0.032 0.000 2.272 56 N HA 0.467 5.207 4.740 -0.000 0.000 0.305 56 N C -1.240 174.288 175.510 0.031 0.000 1.103 56 N CA -0.524 52.543 53.050 0.029 0.000 0.791 56 N CB 1.837 40.335 38.487 0.020 0.000 1.356 56 N HN 0.281 nan 8.380 nan 0.000 0.486 57 L N 1.712 122.954 121.223 0.032 0.000 2.290 57 L HA 0.252 4.591 4.340 -0.000 0.000 0.284 57 L C 1.206 178.084 176.870 0.014 0.000 1.078 57 L CA -0.506 54.349 54.840 0.025 0.000 0.815 57 L CB 0.841 42.920 42.059 0.033 0.000 1.162 57 L HN 0.549 nan 8.230 nan 0.000 0.435 58 S N 0.917 116.620 115.700 0.005 0.000 2.608 58 S HA 0.091 4.561 4.470 -0.000 0.000 0.261 58 S C 1.287 175.888 174.600 0.002 0.000 1.314 58 S CA -0.219 57.982 58.200 0.001 0.000 0.992 58 S CB 1.302 64.500 63.200 -0.004 0.000 0.935 58 S HN 0.740 nan 8.310 nan 0.000 0.564 59 S N 0.684 116.384 115.700 0.001 0.000 2.343 59 S HA -0.278 4.191 4.470 -0.000 0.000 0.219 59 S C 1.966 176.565 174.600 -0.002 0.000 1.033 59 S CA 1.346 59.546 58.200 0.001 0.000 1.014 59 S CB -1.148 62.053 63.200 0.000 0.000 0.915 59 S HN 0.839 nan 8.310 nan 0.000 0.435 60 Q N 2.855 122.652 119.800 -0.005 0.000 2.096 60 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 60 Q C 2.072 178.066 176.000 -0.010 0.000 0.993 60 Q CA 2.588 58.387 55.803 -0.008 0.000 0.862 60 Q CB -0.776 27.956 28.738 -0.010 0.000 0.915 60 Q HN 0.908 nan 8.270 nan 0.000 0.416 61 E N -0.728 119.464 120.200 -0.014 0.000 2.347 61 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 61 E C 1.758 178.355 176.600 -0.005 0.000 1.008 61 E CA 1.067 57.456 56.400 -0.019 0.000 0.852 61 E CB -0.218 29.461 29.700 -0.036 0.000 0.783 61 E HN 0.634 nan 8.360 nan 0.000 0.505 62 E N 0.390 120.591 120.200 0.002 0.000 2.158 62 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 62 E C 2.056 178.661 176.600 0.007 0.000 0.982 62 E CA 0.762 57.168 56.400 0.011 0.000 0.823 62 E CB 0.215 29.922 29.700 0.012 0.000 0.766 62 E HN 0.166 nan 8.360 nan 0.000 0.468 63 Q N 0.008 119.809 119.800 0.002 0.000 2.137 63 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 63 Q C 2.115 178.115 176.000 0.000 0.000 0.960 63 Q CA 1.191 56.994 55.803 0.001 0.000 0.847 63 Q CB -0.518 28.220 28.738 -0.001 0.000 0.915 63 Q HN 0.320 nan 8.270 nan 0.000 0.448 64 c N -0.425 118.174 118.600 -0.001 0.000 2.413 64 c HA -0.121 4.449 4.570 -0.000 0.000 0.276 64 c C 2.348 176.441 174.090 0.006 0.000 1.248 64 c CA 0.857 57.186 56.329 -0.000 0.000 1.742 64 c CB -1.170 41.335 42.510 -0.008 0.000 2.017 64 c HN 0.611 nan 8.230 nan 0.000 0.481 65 L N 1.740 122.968 121.223 0.009 0.000 2.042 65 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 65 L C 2.965 179.840 176.870 0.010 0.000 1.076 65 L CA 2.727 57.579 54.840 0.020 0.000 0.749 65 L CB -0.957 41.122 42.059 0.034 0.000 0.893 65 L HN 0.665 nan 8.230 nan 0.000 0.432 66 S N -1.829 113.872 115.700 0.002 0.000 2.388 66 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 66 S C 1.820 176.409 174.600 -0.018 0.000 1.034 66 S CA 0.502 58.696 58.200 -0.011 0.000 0.963 66 S CB -0.516 62.679 63.200 -0.008 0.000 0.827 66 S HN 0.362 nan 8.310 nan 0.000 0.481 67 N N 1.741 120.436 118.700 -0.008 0.000 2.037 67 N HA -0.147 4.593 4.740 -0.000 0.000 0.196 67 N C 2.016 177.527 175.510 0.002 0.000 1.034 67 N CA 1.459 54.506 53.050 -0.005 0.000 0.861 67 N CB -1.510 36.977 38.487 0.001 0.000 1.039 67 N HN 0.599 nan 8.380 nan 0.000 0.427 68 c N 0.859 119.468 118.600 0.014 0.000 2.393 68 c HA -0.123 4.447 4.570 -0.000 0.000 0.276 68 c C 2.747 176.855 174.090 0.032 0.000 1.215 68 c CA 1.146 57.503 56.329 0.047 0.000 1.743 68 c CB -1.022 41.518 42.510 0.050 0.000 2.044 68 c HN 0.295 nan 8.230 nan 0.000 0.464 69 V N 1.822 121.699 119.914 -0.061 0.000 2.287 69 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 69 V C 2.451 178.436 176.094 -0.181 0.000 1.053 69 V CA 2.471 64.635 62.300 -0.227 0.000 1.027 69 V CB -1.004 30.669 31.823 -0.250 0.000 0.646 69 V HN 0.584 nan 8.190 nan 0.000 0.447 70 N N 0.152 118.797 118.700 -0.091 0.000 2.080 70 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 70 N C 2.081 177.573 175.510 -0.030 0.000 1.036 70 N CA 1.362 54.375 53.050 -0.062 0.000 0.846 70 N CB -0.308 38.155 38.487 -0.040 0.000 1.015 70 N HN 0.259 nan 8.380 nan 0.000 0.423 71 R N 0.629 121.126 120.500 -0.006 0.000 2.103 71 R HA -0.039 4.300 4.340 -0.000 0.000 0.242 71 R C 1.991 178.289 176.300 -0.003 0.000 1.142 71 R CA 0.969 57.068 56.100 -0.001 0.000 0.960 71 R CB -1.018 29.290 30.300 0.014 0.000 0.858 71 R HN 0.214 nan 8.270 nan 0.000 0.439 72 F N 0.032 119.932 119.950 -0.083 0.000 2.102 72 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 72 F C 1.860 177.631 175.800 -0.047 0.000 1.105 72 F CA 1.430 59.398 58.000 -0.054 0.000 1.239 72 F CB -0.184 38.769 39.000 -0.079 0.000 0.991 72 F HN -0.035 nan 8.300 nan 0.000 0.474 73 L N -0.452 120.820 121.223 0.081 0.000 2.046 73 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 73 L C 2.174 179.052 176.870 0.014 0.000 1.077 73 L CA 1.368 56.238 54.840 0.049 0.000 0.747 73 L CB -0.823 41.221 42.059 -0.026 0.000 0.896 73 L HN 0.073 nan 8.230 nan 0.000 0.432 74 D N -0.444 119.946 120.400 -0.018 0.000 2.116 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 74 D C 2.135 178.405 176.300 -0.050 0.000 0.998 74 D CA 1.961 55.943 54.000 -0.029 0.000 0.836 74 D CB -0.247 40.533 40.800 -0.033 0.000 0.951 74 D HN 0.316 nan 8.370 nan 0.000 0.449 75 T N 1.597 116.090 114.554 -0.101 0.000 2.684 75 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 75 T C 1.687 176.324 174.700 -0.105 0.000 1.036 75 T CA 0.940 62.950 62.100 -0.150 0.000 1.148 75 T CB -0.254 68.423 68.868 -0.318 0.000 0.863 75 T HN 0.156 nan 8.240 nan 0.000 0.436 76 N N 1.241 119.899 118.700 -0.069 0.000 2.037 76 N HA -0.097 4.643 4.740 -0.000 0.000 0.196 76 N C 1.965 177.480 175.510 0.009 0.000 1.034 76 N CA 1.439 54.495 53.050 0.009 0.000 0.861 76 N CB -0.420 38.132 38.487 0.109 0.000 1.039 76 N HN 0.424 nan 8.380 nan 0.000 0.427 77 I N 0.624 121.199 120.570 0.008 0.000 2.179 77 I HA -0.222 3.947 4.170 -0.000 0.000 0.242 77 I C 2.584 178.698 176.117 -0.005 0.000 1.088 77 I CA 0.903 62.207 61.300 0.007 0.000 1.357 77 I CB -0.271 37.733 38.000 0.005 0.000 1.051 77 I HN 0.013 nan 8.210 nan 0.000 0.409 78 R N 1.089 121.578 120.500 -0.018 0.000 2.091 78 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 78 R C 2.087 178.375 176.300 -0.020 0.000 1.136 78 R CA 1.701 57.788 56.100 -0.022 0.000 0.959 78 R CB -0.432 29.847 30.300 -0.035 0.000 0.856 78 R HN 0.175 nan 8.270 nan 0.000 0.437 79 I N -0.619 119.936 120.570 -0.025 0.000 2.179 79 I HA -0.202 3.967 4.170 -0.000 0.000 0.242 79 I C 2.276 178.389 176.117 -0.006 0.000 1.088 79 I CA 1.126 62.415 61.300 -0.019 0.000 1.357 79 I CB -0.792 37.193 38.000 -0.025 0.000 1.051 79 I HN 0.074 nan 8.210 nan 0.000 0.409 80 V N 0.750 120.664 119.914 0.001 0.000 2.358 80 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 80 V C 2.323 178.419 176.094 0.004 0.000 1.047 80 V CA 1.892 64.197 62.300 0.007 0.000 1.035 80 V CB -0.498 31.334 31.823 0.015 0.000 0.658 80 V HN 0.420 nan 8.190 nan 0.000 0.452 81 N N 1.203 119.904 118.700 0.002 0.000 2.043 81 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 81 N C 1.866 177.375 175.510 -0.002 0.000 1.037 81 N CA 1.964 55.014 53.050 0.000 0.000 0.851 81 N CB -1.146 37.340 38.487 -0.002 0.000 1.027 81 N HN 0.597 nan 8.380 nan 0.000 0.422 82 G N 1.119 109.916 108.800 -0.005 0.000 2.462 82 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 82 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 82 G C 1.650 176.548 174.900 -0.003 0.000 1.121 82 G CA 0.375 45.472 45.100 -0.005 0.000 0.758 82 G HN 0.257 nan 8.290 nan 0.000 0.559 83 L N -0.677 120.546 121.223 -0.001 0.000 2.240 83 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 83 L C 2.812 179.683 176.870 0.002 0.000 1.106 83 L CA 0.825 55.666 54.840 0.001 0.000 0.793 83 L CB -0.108 41.953 42.059 0.003 0.000 0.927 83 L HN 0.296 nan 8.230 nan 0.000 0.446 84 Q N -1.188 118.613 119.800 0.002 0.000 2.356 84 Q HA 0.034 4.373 4.340 -0.000 0.000 0.205 84 Q C 1.458 177.459 176.000 0.001 0.000 0.901 84 Q CA -0.002 55.802 55.803 0.002 0.000 0.938 84 Q CB 0.431 29.171 28.738 0.003 0.000 1.081 84 Q HN 0.411 nan 8.270 nan 0.000 0.517 85 N N -0.202 118.498 118.700 -0.000 0.000 2.349 85 N HA 0.062 4.802 4.740 -0.000 0.000 0.180 85 N C 0.195 175.704 175.510 -0.001 0.000 1.024 85 N CA 1.077 54.126 53.050 -0.001 0.000 0.869 85 N CB 0.856 39.341 38.487 -0.002 0.000 1.022 85 N HN 0.016 nan 8.380 nan 0.000 0.433 86 T N 0.000 114.553 114.554 -0.001 0.000 3.816 86 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 86 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 86 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 86 T HN 0.000 nan 8.240 nan 0.000 0.658