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_H 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 0.000 174.595 174.600 -0.009 0.000 1.055 29 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 29 S CB 0.000 63.200 63.200 0.000 0.000 0.593 30 K N 1.600 121.993 120.400 -0.011 0.000 2.361 30 K HA 0.133 4.453 4.320 0.000 0.000 0.196 30 K C 1.830 178.415 176.600 -0.024 0.000 1.039 30 K CA 0.701 56.980 56.287 -0.014 0.000 1.001 30 K CB -0.212 32.282 32.500 -0.010 0.000 0.795 30 K HN 0.577 nan 8.250 nan 0.000 0.495 31 Q N 1.439 121.224 119.800 -0.024 0.000 2.373 31 Q HA 0.073 4.414 4.340 0.000 0.000 0.210 31 Q C 1.335 177.305 176.000 -0.049 0.000 0.913 31 Q CA 0.225 56.010 55.803 -0.031 0.000 0.911 31 Q CB 0.033 28.762 28.738 -0.017 0.000 1.040 31 Q HN 0.203 nan 8.270 nan 0.000 0.521 32 K N 0.892 121.268 120.400 -0.040 0.000 2.097 32 K HA -0.057 4.263 4.320 0.000 0.000 0.205 32 K C 2.135 178.695 176.600 -0.067 0.000 1.050 32 K CA 1.200 57.458 56.287 -0.047 0.000 0.938 32 K CB -0.150 32.334 32.500 -0.025 0.000 0.718 32 K HN 0.015 nan 8.250 nan 0.000 0.442 33 V N 1.864 121.746 119.914 -0.054 0.000 2.332 33 V HA -0.286 3.834 4.120 0.000 0.000 0.248 33 V C 2.252 178.272 176.094 -0.123 0.000 1.055 33 V CA 1.775 64.043 62.300 -0.053 0.000 1.038 33 V CB -0.199 31.605 31.823 -0.032 0.000 0.651 33 V HN 0.365 nan 8.190 nan 0.000 0.450 34 Q N -1.073 118.623 119.800 -0.175 0.000 2.050 34 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 34 Q C 2.242 177.842 176.000 -0.667 0.000 0.980 34 Q CA 2.127 57.711 55.803 -0.364 0.000 0.840 34 Q CB -0.333 28.255 28.738 -0.250 0.000 0.898 34 Q HN 0.590 nan 8.270 nan 0.000 0.424 35 M N 0.305 119.682 119.600 -0.373 0.000 2.132 35 M HA -0.130 4.351 4.480 0.000 0.000 0.263 35 M C 2.300 178.451 176.300 -0.248 0.000 1.065 35 M CA 1.257 56.403 55.300 -0.256 0.000 1.122 35 M CB -0.239 32.307 32.600 -0.090 0.000 1.365 35 M HN 0.097 nan 8.290 nan 0.000 0.411 36 S N 1.007 116.562 115.700 -0.243 0.000 2.356 36 S HA -0.094 4.376 4.470 0.000 0.000 0.223 36 S C 1.854 176.263 174.600 -0.318 0.000 1.032 36 S CA 1.031 59.009 58.200 -0.369 0.000 1.005 36 S CB -0.426 62.663 63.200 -0.185 0.000 0.867 36 S HN 0.318 nan 8.310 nan 0.000 0.449 37 I N 2.134 122.645 120.570 -0.098 0.000 2.248 37 I HA -0.197 3.974 4.170 0.000 0.000 0.248 37 I C 2.346 178.475 176.117 0.021 0.000 1.107 37 I CA 1.614 62.930 61.300 0.027 0.000 1.373 37 I CB -1.563 36.410 38.000 -0.044 0.000 1.055 37 I HN 0.326 nan 8.210 nan 0.000 0.418 38 H N 0.342 119.377 119.070 -0.059 0.000 2.293 38 H HA -0.192 4.364 4.556 0.000 0.000 0.300 38 H C 2.199 177.460 175.328 -0.111 0.000 1.082 38 H CA 1.834 57.837 56.048 -0.077 0.000 1.308 38 H CB -0.535 29.176 29.762 -0.085 0.000 1.375 38 H HN 0.432 nan 8.280 nan 0.000 0.495 39 Q N -0.141 119.613 119.800 -0.076 0.000 2.050 39 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 39 Q C 1.925 177.804 176.000 -0.203 0.000 0.980 39 Q CA 1.432 57.114 55.803 -0.201 0.000 0.840 39 Q CB -0.099 28.420 28.738 -0.365 0.000 0.898 39 Q HN 0.200 nan 8.270 nan 0.000 0.424 40 F N 0.456 120.328 119.950 -0.132 0.000 2.134 40 F HA -0.171 4.356 4.527 0.000 0.000 0.299 40 F C 2.497 178.236 175.800 -0.102 0.000 1.097 40 F CA 1.590 59.469 58.000 -0.200 0.000 1.264 40 F CB -1.071 37.832 39.000 -0.162 0.000 1.001 40 F HN 0.095 nan 8.300 nan 0.000 0.479 41 T N -0.312 114.336 114.554 0.157 0.000 2.684 41 T HA -0.256 4.094 4.350 0.000 0.000 0.267 41 T C 1.822 176.587 174.700 0.108 0.000 1.036 41 T CA 1.716 63.890 62.100 0.122 0.000 1.148 41 T CB -0.571 68.350 68.868 0.088 0.000 0.863 41 T HN 0.184 nan 8.240 nan 0.000 0.436 42 N N 1.200 119.929 118.700 0.049 0.000 2.104 42 N HA -0.072 4.668 4.740 0.000 0.000 0.190 42 N C 1.716 177.275 175.510 0.082 0.000 1.024 42 N CA 1.347 54.422 53.050 0.041 0.000 0.853 42 N CB -0.387 38.095 38.487 -0.009 0.000 1.008 42 N HN 0.487 nan 8.380 nan 0.000 0.424 43 I N -0.842 119.751 120.570 0.040 0.000 2.193 43 I HA -0.212 3.958 4.170 0.000 0.000 0.240 43 I C 2.039 178.206 176.117 0.084 0.000 1.084 43 I CA 0.802 62.125 61.300 0.038 0.000 1.365 43 I CB -0.889 37.078 38.000 -0.056 0.000 1.064 43 I HN 0.195 nan 8.210 nan 0.000 0.410 44 c N 0.749 119.403 118.600 0.090 0.000 2.457 44 c HA -0.123 4.447 4.570 0.000 0.000 0.278 44 c C 2.810 176.973 174.090 0.121 0.000 1.309 44 c CA 0.233 56.619 56.329 0.096 0.000 1.735 44 c CB -1.084 41.474 42.510 0.079 0.000 1.992 44 c HN 0.527 nan 8.230 nan 0.000 0.493 45 F N 2.327 122.288 119.950 0.018 0.000 2.095 45 F HA -0.196 4.331 4.527 0.000 0.000 0.298 45 F C 2.306 178.115 175.800 0.015 0.000 1.104 45 F CA 1.826 59.835 58.000 0.016 0.000 1.232 45 F CB -0.396 38.611 39.000 0.013 0.000 0.987 45 F HN 0.151 nan 8.300 nan 0.000 0.475 46 K N 0.242 120.725 120.400 0.137 0.000 2.044 46 K HA -0.228 4.092 4.320 0.000 0.000 0.210 46 K C 2.027 178.595 176.600 -0.054 0.000 1.049 46 K CA 2.176 58.479 56.287 0.026 0.000 0.927 46 K CB -0.275 32.278 32.500 0.088 0.000 0.713 46 K HN 0.304 nan 8.250 nan 0.000 0.443 47 K N -0.223 120.170 120.400 -0.012 0.000 2.167 47 K HA -0.024 4.297 4.320 0.000 0.000 0.203 47 K C 2.021 178.593 176.600 -0.047 0.000 1.052 47 K CA 0.986 57.267 56.287 -0.010 0.000 0.956 47 K CB 0.134 32.656 32.500 0.036 0.000 0.735 47 K HN 0.185 nan 8.250 nan 0.000 0.451 48 c N -0.035 118.516 118.600 -0.082 0.000 2.689 48 c HA 0.154 4.724 4.570 0.000 0.000 0.336 48 c C 0.877 174.867 174.090 -0.167 0.000 1.304 48 c CA -0.412 55.861 56.329 -0.093 0.000 1.860 48 c CB 0.521 43.000 42.510 -0.052 0.000 2.405 48 c HN 0.004 nan 8.230 nan 0.000 0.557 49 V N 3.547 123.262 119.914 -0.332 0.000 2.267 49 V HA 0.058 4.179 4.120 0.000 0.000 0.254 49 V C 1.505 177.402 176.094 -0.329 0.000 1.144 49 V CA 0.363 62.403 62.300 -0.434 0.000 0.992 49 V CB -0.164 31.093 31.823 -0.943 0.000 1.199 49 V HN 0.576 nan 8.190 nan 0.000 0.493 50 E N 3.548 123.639 120.200 -0.181 0.000 2.106 50 E HA -0.089 4.261 4.350 0.000 0.000 0.192 50 E C 0.803 177.344 176.600 -0.099 0.000 0.984 50 E CA 1.319 57.649 56.400 -0.117 0.000 0.806 50 E CB 0.412 30.068 29.700 -0.074 0.000 0.750 50 E HN 0.720 nan 8.360 nan 0.000 0.458 51 S N -1.288 114.354 115.700 -0.098 0.000 2.643 51 S HA 0.529 4.999 4.470 0.000 0.000 0.270 51 S C -0.987 173.584 174.600 -0.049 0.000 1.166 51 S CA -0.866 57.298 58.200 -0.059 0.000 0.815 51 S CB 2.187 65.365 63.200 -0.035 0.000 1.139 51 S HN -0.007 nan 8.310 nan 0.000 0.472 52 V N 2.087 121.992 119.914 -0.016 0.000 2.398 52 V HA 0.497 4.617 4.120 0.000 0.000 0.282 52 V C -0.482 175.618 176.094 0.010 0.000 1.014 52 V CA -0.534 61.770 62.300 0.008 0.000 0.838 52 V CB 0.441 32.287 31.823 0.039 0.000 1.018 52 V HN 1.013 nan 8.190 nan 0.000 0.432 53 N N 1.595 120.299 118.700 0.006 0.000 2.325 53 N HA 0.113 4.854 4.740 0.000 0.000 0.220 53 N C -0.082 175.433 175.510 0.009 0.000 1.176 53 N CA -0.131 52.923 53.050 0.006 0.000 0.861 53 N CB 0.875 39.363 38.487 0.001 0.000 1.230 53 N HN 0.778 nan 8.380 nan 0.000 0.479 54 D N -1.117 119.289 120.400 0.011 0.000 2.467 54 D HA 0.225 4.866 4.640 0.000 0.000 0.245 54 D C 0.079 176.391 176.300 0.021 0.000 1.038 54 D CA -0.644 53.364 54.000 0.013 0.000 1.038 54 D CB 1.148 41.954 40.800 0.010 0.000 1.278 54 D HN -0.241 nan 8.370 nan 0.000 0.564 55 S N -0.912 114.801 115.700 0.022 0.000 2.593 55 S HA 0.066 4.536 4.470 0.000 0.000 0.217 55 S C 0.032 174.653 174.600 0.033 0.000 0.966 55 S CA -0.308 57.910 58.200 0.030 0.000 0.914 55 S CB -0.714 62.501 63.200 0.024 0.000 0.776 55 S HN 0.339 nan 8.310 nan 0.000 0.523 56 N N 1.250 119.966 118.700 0.027 0.000 2.361 56 N HA 0.374 5.114 4.740 0.000 0.000 0.302 56 N C -1.132 174.393 175.510 0.024 0.000 1.074 56 N CA -0.362 52.703 53.050 0.024 0.000 0.850 56 N CB 1.449 39.946 38.487 0.016 0.000 1.228 56 N HN 0.241 nan 8.380 nan 0.000 0.491 57 L N 1.743 122.983 121.223 0.027 0.000 2.331 57 L HA 0.196 4.536 4.340 0.000 0.000 0.278 57 L C 1.148 178.025 176.870 0.012 0.000 1.106 57 L CA -0.333 54.520 54.840 0.022 0.000 0.824 57 L CB 0.821 42.899 42.059 0.032 0.000 1.142 57 L HN 0.567 nan 8.230 nan 0.000 0.443 58 S N 0.678 116.381 115.700 0.004 0.000 2.632 58 S HA 0.183 4.653 4.470 0.000 0.000 0.267 58 S C 1.131 175.732 174.600 0.001 0.000 1.276 58 S CA -0.309 57.892 58.200 0.001 0.000 0.998 58 S CB 1.551 64.749 63.200 -0.004 0.000 0.953 58 S HN 0.661 nan 8.310 nan 0.000 0.547 59 S N 0.581 116.281 115.700 0.001 0.000 2.382 59 S HA -0.213 4.257 4.470 0.000 0.000 0.228 59 S C 1.856 176.455 174.600 -0.001 0.000 1.027 59 S CA 1.218 59.419 58.200 0.001 0.000 0.991 59 S CB -0.798 62.402 63.200 0.001 0.000 0.823 59 S HN 0.816 nan 8.310 nan 0.000 0.469 60 Q N 2.741 122.539 119.800 -0.004 0.000 2.030 60 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 60 Q C 2.091 178.085 176.000 -0.010 0.000 0.986 60 Q CA 2.300 58.098 55.803 -0.007 0.000 0.843 60 Q CB -0.558 28.174 28.738 -0.010 0.000 0.904 60 Q HN 0.844 nan 8.270 nan 0.000 0.420 61 E N -0.673 119.519 120.200 -0.013 0.000 2.347 61 E HA -0.185 4.166 4.350 0.000 0.000 0.196 61 E C 1.712 178.309 176.600 -0.005 0.000 1.008 61 E CA 1.022 57.411 56.400 -0.019 0.000 0.852 61 E CB -0.174 29.506 29.700 -0.035 0.000 0.783 61 E HN 0.590 nan 8.360 nan 0.000 0.505 62 E N 0.432 120.634 120.200 0.003 0.000 2.112 62 E HA -0.173 4.177 4.350 0.000 0.000 0.190 62 E C 2.059 178.664 176.600 0.007 0.000 0.979 62 E CA 0.773 57.180 56.400 0.011 0.000 0.814 62 E CB 0.213 29.920 29.700 0.011 0.000 0.762 62 E HN 0.157 nan 8.360 nan 0.000 0.460 63 Q N 0.045 119.847 119.800 0.002 0.000 2.137 63 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 63 Q C 2.103 178.103 176.000 0.000 0.000 0.960 63 Q CA 1.171 56.975 55.803 0.001 0.000 0.847 63 Q CB -0.525 28.212 28.738 -0.001 0.000 0.915 63 Q HN 0.322 nan 8.270 nan 0.000 0.448 64 c N -0.468 118.131 118.600 -0.001 0.000 2.413 64 c HA -0.116 4.454 4.570 0.000 0.000 0.276 64 c C 2.341 176.434 174.090 0.006 0.000 1.248 64 c CA 0.832 57.161 56.329 0.000 0.000 1.742 64 c CB -1.168 41.337 42.510 -0.008 0.000 2.017 64 c HN 0.607 nan 8.230 nan 0.000 0.481 65 L N 1.767 122.996 121.223 0.009 0.000 2.042 65 L HA -0.078 4.263 4.340 0.000 0.000 0.210 65 L C 2.989 179.864 176.870 0.009 0.000 1.076 65 L CA 2.760 57.613 54.840 0.020 0.000 0.749 65 L CB -0.994 41.085 42.059 0.034 0.000 0.893 65 L HN 0.657 nan 8.230 nan 0.000 0.432 66 S N -1.790 113.910 115.700 0.001 0.000 2.406 66 S HA -0.073 4.398 4.470 0.000 0.000 0.224 66 S C 1.820 176.409 174.600 -0.019 0.000 1.030 66 S CA 0.537 58.730 58.200 -0.012 0.000 0.958 66 S CB -0.511 62.684 63.200 -0.008 0.000 0.811 66 S HN 0.373 nan 8.310 nan 0.000 0.489 67 N N 1.713 120.408 118.700 -0.008 0.000 2.036 67 N HA -0.134 4.606 4.740 0.000 0.000 0.195 67 N C 2.021 177.532 175.510 0.002 0.000 1.037 67 N CA 1.420 54.467 53.050 -0.005 0.000 0.855 67 N CB -1.492 36.996 38.487 0.001 0.000 1.033 67 N HN 0.595 nan 8.380 nan 0.000 0.423 68 c N 0.899 119.508 118.600 0.015 0.000 2.376 68 c HA -0.125 4.445 4.570 0.000 0.000 0.275 68 c C 2.747 176.857 174.090 0.034 0.000 1.200 68 c CA 1.154 57.511 56.329 0.048 0.000 1.756 68 c CB -1.019 41.522 42.510 0.051 0.000 2.050 68 c HN 0.289 nan 8.230 nan 0.000 0.460 69 V N 1.844 121.720 119.914 -0.063 0.000 2.287 69 V HA -0.235 3.885 4.120 0.000 0.000 0.248 69 V C 2.463 178.447 176.094 -0.183 0.000 1.053 69 V CA 2.495 64.654 62.300 -0.234 0.000 1.027 69 V CB -1.033 30.637 31.823 -0.255 0.000 0.646 69 V HN 0.584 nan 8.190 nan 0.000 0.447 70 N N 0.135 118.780 118.700 -0.093 0.000 2.058 70 N HA -0.171 4.570 4.740 0.000 0.000 0.191 70 N C 2.083 177.575 175.510 -0.030 0.000 1.037 70 N CA 1.447 54.459 53.050 -0.064 0.000 0.848 70 N CB -0.312 38.151 38.487 -0.041 0.000 1.021 70 N HN 0.264 nan 8.380 nan 0.000 0.422 71 R N 0.560 121.057 120.500 -0.005 0.000 2.105 71 R HA -0.030 4.311 4.340 0.000 0.000 0.239 71 R C 1.981 178.279 176.300 -0.003 0.000 1.135 71 R CA 0.946 57.046 56.100 -0.001 0.000 0.967 71 R CB -0.979 29.330 30.300 0.015 0.000 0.861 71 R HN 0.213 nan 8.270 nan 0.000 0.442 72 F N -0.007 119.895 119.950 -0.081 0.000 2.146 72 F HA -0.100 4.427 4.527 0.000 0.000 0.298 72 F C 1.828 177.602 175.800 -0.043 0.000 1.096 72 F CA 1.349 59.319 58.000 -0.050 0.000 1.275 72 F CB -0.159 38.798 39.000 -0.071 0.000 1.008 72 F HN -0.039 nan 8.300 nan 0.000 0.480 73 L N -0.441 120.835 121.223 0.089 0.000 2.046 73 L HA -0.257 4.083 4.340 0.000 0.000 0.208 73 L C 2.179 179.060 176.870 0.018 0.000 1.077 73 L CA 1.419 56.292 54.840 0.054 0.000 0.747 73 L CB -0.829 41.215 42.059 -0.025 0.000 0.896 73 L HN 0.062 nan 8.230 nan 0.000 0.432 74 D N -0.477 119.913 120.400 -0.016 0.000 2.123 74 D HA -0.171 4.470 4.640 0.000 0.000 0.196 74 D C 2.137 178.406 176.300 -0.051 0.000 0.992 74 D CA 1.934 55.916 54.000 -0.029 0.000 0.833 74 D CB -0.242 40.538 40.800 -0.034 0.000 0.954 74 D HN 0.323 nan 8.370 nan 0.000 0.455 75 T N 1.562 116.055 114.554 -0.102 0.000 2.652 75 T HA -0.139 4.212 4.350 0.000 0.000 0.267 75 T C 1.691 176.329 174.700 -0.103 0.000 1.039 75 T CA 0.947 62.957 62.100 -0.151 0.000 1.153 75 T CB -0.267 68.410 68.868 -0.318 0.000 0.863 75 T HN 0.154 nan 8.240 nan 0.000 0.428 76 N N 1.227 119.887 118.700 -0.067 0.000 2.060 76 N HA -0.100 4.640 4.740 0.000 0.000 0.195 76 N C 1.963 177.479 175.510 0.010 0.000 1.028 76 N CA 1.431 54.487 53.050 0.011 0.000 0.861 76 N CB -0.423 38.131 38.487 0.112 0.000 1.029 76 N HN 0.428 nan 8.380 nan 0.000 0.428 77 I N 0.614 121.190 120.570 0.009 0.000 2.179 77 I HA -0.224 3.947 4.170 0.000 0.000 0.242 77 I C 2.578 178.692 176.117 -0.005 0.000 1.088 77 I CA 0.910 62.215 61.300 0.007 0.000 1.357 77 I CB -0.276 37.728 38.000 0.006 0.000 1.051 77 I HN 0.008 nan 8.210 nan 0.000 0.409 78 R N 1.061 121.550 120.500 -0.018 0.000 2.091 78 R HA -0.174 4.166 4.340 0.000 0.000 0.238 78 R C 2.077 178.365 176.300 -0.020 0.000 1.136 78 R CA 1.710 57.796 56.100 -0.022 0.000 0.959 78 R CB -0.437 29.842 30.300 -0.035 0.000 0.856 78 R HN 0.185 nan 8.270 nan 0.000 0.437 79 I N -0.684 119.871 120.570 -0.025 0.000 2.202 79 I HA -0.199 3.972 4.170 0.000 0.000 0.242 79 I C 2.271 178.385 176.117 -0.006 0.000 1.091 79 I CA 1.111 62.399 61.300 -0.019 0.000 1.368 79 I CB -0.787 37.198 38.000 -0.024 0.000 1.058 79 I HN 0.065 nan 8.210 nan 0.000 0.410 80 V N 0.785 120.700 119.914 0.001 0.000 2.358 80 V HA -0.249 3.872 4.120 0.000 0.000 0.246 80 V C 2.333 178.430 176.094 0.004 0.000 1.047 80 V CA 1.938 64.243 62.300 0.007 0.000 1.035 80 V CB -0.504 31.328 31.823 0.016 0.000 0.658 80 V HN 0.425 nan 8.190 nan 0.000 0.452 81 N N 1.159 119.861 118.700 0.002 0.000 2.043 81 N HA -0.131 4.609 4.740 0.000 0.000 0.193 81 N C 1.866 177.375 175.510 -0.001 0.000 1.037 81 N CA 1.971 55.021 53.050 0.000 0.000 0.851 81 N CB -1.157 37.329 38.487 -0.002 0.000 1.027 81 N HN 0.599 nan 8.380 nan 0.000 0.422 82 G N 1.152 109.949 108.800 -0.004 0.000 2.450 82 G HA2 -0.181 3.780 3.960 0.000 0.000 0.220 82 G HA3 -0.181 3.780 3.960 0.000 0.000 0.220 82 G C 1.647 176.545 174.900 -0.003 0.000 1.130 82 G CA 0.389 45.486 45.100 -0.005 0.000 0.760 82 G HN 0.262 nan 8.290 nan 0.000 0.557 83 L N -0.583 120.639 121.223 -0.001 0.000 2.217 83 L HA -0.021 4.320 4.340 0.000 0.000 0.211 83 L C 3.054 179.925 176.870 0.002 0.000 1.107 83 L CA 0.818 55.659 54.840 0.001 0.000 0.783 83 L CB -0.206 41.855 42.059 0.003 0.000 0.919 83 L HN 0.323 nan 8.230 nan 0.000 0.442 84 Q N -0.597 119.204 119.800 0.002 0.000 2.134 84 Q HA -0.046 4.294 4.340 0.000 0.000 0.195 84 Q C 1.747 177.748 176.000 0.001 0.000 0.958 84 Q CA 0.658 56.462 55.803 0.002 0.000 0.840 84 Q CB 0.017 28.757 28.738 0.003 0.000 0.918 84 Q HN 0.430 nan 8.270 nan 0.000 0.467 85 N N 0.594 119.294 118.700 0.000 0.000 2.503 85 N HA -0.092 4.648 4.740 0.000 0.000 0.189 85 N C -0.090 175.420 175.510 -0.001 0.000 1.048 85 N CA 1.315 54.364 53.050 -0.001 0.000 0.905 85 N CB -0.067 38.419 38.487 -0.002 0.000 0.951 85 N HN 0.189 nan 8.380 nan 0.000 0.446 86 T N 0.000 114.554 114.554 -0.000 0.000 3.816 86 T HA 0.000 4.350 4.350 0.000 0.000 0.228 86 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 86 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 86 T HN 0.000 nan 8.240 nan 0.000 0.658