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 3lc3_1_B DATA FIRST_RESID 86 DATA SEQUENCE MTcNIKNGRc EQFcKNSADN KVVcScTEGY RLAENQKScE PAVPFPCGRV DATA SEQUENCE SVSQTSK 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 86 M HA 0.000 nan 4.480 nan 0.000 0.227 86 M C 0.000 176.303 176.300 0.005 0.000 1.140 86 M CA 0.000 55.302 55.300 0.004 0.000 0.988 86 M CB 0.000 32.602 32.600 0.004 0.000 1.302 87 T N -2.620 111.937 114.554 0.006 0.000 2.901 87 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 87 T C 0.460 175.165 174.700 0.009 0.000 1.084 87 T CA -0.843 61.261 62.100 0.007 0.000 1.008 87 T CB 1.506 70.377 68.868 0.006 0.000 1.170 87 T HN 0.739 nan 8.240 nan 0.000 0.509 88 c N 0.609 119.216 118.600 0.011 0.000 2.448 88 c HA 0.030 4.600 4.570 -0.000 0.000 0.280 88 c C 2.662 176.759 174.090 0.012 0.000 1.398 88 c CA 0.324 56.661 56.329 0.015 0.000 1.774 88 c CB -1.954 40.568 42.510 0.020 0.000 1.888 88 c HN 0.984 nan 8.230 nan 0.000 0.519 89 N N 0.848 119.553 118.700 0.009 0.000 2.073 89 N HA -0.162 4.578 4.740 -0.000 0.000 0.199 89 N C 0.142 175.655 175.510 0.006 0.000 1.023 89 N CA 1.130 54.184 53.050 0.007 0.000 0.880 89 N CB -0.147 38.343 38.487 0.005 0.000 1.052 89 N HN 0.495 nan 8.380 nan 0.000 0.449 90 I N 1.218 121.791 120.570 0.005 0.000 2.339 90 I HA 0.087 4.256 4.170 -0.000 0.000 0.290 90 I C -0.042 176.077 176.117 0.003 0.000 0.994 90 I CA -0.701 60.601 61.300 0.003 0.000 1.191 90 I CB 1.748 39.749 38.000 0.002 0.000 1.343 90 I HN 0.255 nan 8.210 nan 0.000 0.458 91 K N 5.589 125.990 120.400 0.002 0.000 3.078 91 K HA -0.335 3.984 4.320 -0.000 0.000 0.261 91 K C 0.336 176.936 176.600 -0.000 0.000 0.947 91 K CA 1.363 57.650 56.287 -0.001 0.000 0.702 91 K CB -1.658 30.840 32.500 -0.003 0.000 1.318 91 K HN 1.017 nan 8.250 nan 0.000 0.473 92 N N -0.381 118.322 118.700 0.005 0.000 2.721 92 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 92 N C 0.798 176.314 175.510 0.009 0.000 1.072 92 N CA 1.133 54.189 53.050 0.011 0.000 0.710 92 N CB -1.248 37.244 38.487 0.008 0.000 0.993 92 N HN 1.261 nan 8.380 nan 0.000 0.547 93 G N 0.178 108.983 108.800 0.008 0.000 2.187 93 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.261 93 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.261 93 G C 0.542 175.442 174.900 0.001 0.000 1.000 93 G CA 1.074 46.178 45.100 0.006 0.000 0.718 93 G HN 0.769 nan 8.290 nan 0.000 0.519 94 R N -3.415 117.083 120.500 -0.004 0.000 3.994 94 R HA -0.224 4.115 4.340 -0.000 0.000 0.403 94 R C 0.846 177.134 176.300 -0.019 0.000 1.126 94 R CA 1.040 57.134 56.100 -0.011 0.000 1.143 94 R CB -2.881 27.414 30.300 -0.008 0.000 1.695 94 R HN 0.644 nan 8.270 nan 0.000 0.555 95 c N 1.160 119.749 118.600 -0.019 0.000 2.632 95 c HA 0.055 4.625 4.570 -0.000 0.000 0.415 95 c C 2.216 176.264 174.090 -0.069 0.000 1.332 95 c CA -0.337 55.971 56.329 -0.035 0.000 1.874 95 c CB 0.972 43.472 42.510 -0.016 0.000 2.596 95 c HN 0.428 nan 8.230 nan 0.000 0.590 96 E N 1.168 121.308 120.200 -0.100 0.000 2.077 96 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 96 E C 1.574 178.044 176.600 -0.217 0.000 0.989 96 E CA 1.609 57.928 56.400 -0.135 0.000 0.800 96 E CB 0.247 29.865 29.700 -0.137 0.000 0.746 96 E HN 0.786 nan 8.360 nan 0.000 0.452 97 Q N -1.350 118.256 119.800 -0.324 0.000 2.505 97 Q HA 0.174 4.514 4.340 -0.000 0.000 0.184 97 Q C -0.256 175.491 176.000 -0.421 0.000 0.878 97 Q CA -0.086 55.357 55.803 -0.599 0.000 0.811 97 Q CB 0.429 28.517 28.738 -1.084 0.000 1.118 97 Q HN 0.017 nan 8.270 nan 0.000 0.605 98 F N -0.099 119.825 119.950 -0.043 0.000 2.507 98 F HA 0.517 5.045 4.527 0.002 0.000 0.327 98 F C -0.247 175.541 175.800 -0.020 0.000 1.068 98 F CA -1.651 56.332 58.000 -0.029 0.000 0.965 98 F CB 1.397 40.383 39.000 -0.024 0.000 1.192 98 F HN 0.169 nan 8.300 nan 0.000 0.476 99 c N 2.792 121.504 118.600 0.186 0.000 2.609 99 c HA 0.746 5.316 4.570 -0.000 0.000 0.313 99 c C -0.983 173.150 174.090 0.071 0.000 1.175 99 c CA -0.792 55.593 56.329 0.094 0.000 1.434 99 c CB 0.914 43.459 42.510 0.058 0.000 2.005 99 c HN 0.950 nan 8.230 nan 0.000 0.471 100 K N 4.133 124.563 120.400 0.051 0.000 2.397 100 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 100 K C -0.654 175.959 176.600 0.022 0.000 0.932 100 K CA -0.378 55.927 56.287 0.030 0.000 0.795 100 K CB 0.853 33.368 32.500 0.024 0.000 1.159 100 K HN 0.793 nan 8.250 nan 0.000 0.424 101 N N 1.826 120.535 118.700 0.015 0.000 2.475 101 N HA 0.081 4.821 4.740 -0.000 0.000 0.267 101 N C -0.801 174.714 175.510 0.009 0.000 1.169 101 N CA 0.135 53.192 53.050 0.011 0.000 0.947 101 N CB 1.292 39.784 38.487 0.008 0.000 1.061 101 N HN 0.666 nan 8.380 nan 0.000 0.466 102 S N 0.026 115.732 115.700 0.009 0.000 2.677 102 S HA 0.714 5.183 4.470 -0.000 0.000 0.304 102 S C -0.181 174.422 174.600 0.006 0.000 1.108 102 S CA -1.128 57.076 58.200 0.008 0.000 0.944 102 S CB 1.350 64.556 63.200 0.009 0.000 1.127 102 S HN 0.574 nan 8.310 nan 0.000 0.511 103 A N 1.527 124.350 122.820 0.005 0.000 2.550 103 A HA 0.270 4.590 4.320 -0.000 0.000 0.263 103 A C 1.092 178.678 177.584 0.004 0.000 1.065 103 A CA 0.997 53.037 52.037 0.004 0.000 0.786 103 A CB -1.792 17.210 19.000 0.004 0.000 0.985 103 A HN 1.258 nan 8.150 nan 0.000 0.518 104 D N 2.038 122.441 120.400 0.004 0.000 4.565 104 D HA -0.298 4.342 4.640 -0.000 0.000 0.225 104 D C 0.375 176.678 176.300 0.004 0.000 0.678 104 D CA 2.622 56.624 54.000 0.003 0.000 1.701 104 D CB -1.551 39.251 40.800 0.003 0.000 1.028 104 D HN 0.811 nan 8.370 nan 0.000 0.400 105 N N 1.713 120.415 118.700 0.004 0.000 2.814 105 N HA 0.074 4.813 4.740 -0.000 0.000 0.304 105 N C 0.197 175.710 175.510 0.005 0.000 1.211 105 N CA -0.066 52.987 53.050 0.004 0.000 1.158 105 N CB 0.252 38.741 38.487 0.004 0.000 1.458 105 N HN 0.322 nan 8.380 nan 0.000 0.519 106 K N 0.215 120.619 120.400 0.006 0.000 2.679 106 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 106 K C 0.194 176.800 176.600 0.009 0.000 1.040 106 K CA -0.668 55.624 56.287 0.008 0.000 1.002 106 K CB 0.504 33.008 32.500 0.008 0.000 1.276 106 K HN -0.071 nan 8.250 nan 0.000 0.492 107 V N -0.525 119.396 119.914 0.012 0.000 3.344 107 V HA -0.160 3.960 4.120 -0.000 0.000 0.473 107 V C -0.822 175.283 176.094 0.017 0.000 0.682 107 V CA -0.098 62.211 62.300 0.015 0.000 2.007 107 V CB -1.193 30.637 31.823 0.012 0.000 2.460 107 V HN 0.573 nan 8.190 nan 0.000 0.499 108 V N 6.639 126.567 119.914 0.023 0.000 2.407 108 V HA 0.682 4.802 4.120 -0.000 0.000 0.291 108 V C 0.446 176.564 176.094 0.040 0.000 1.018 108 V CA -0.101 62.215 62.300 0.027 0.000 0.842 108 V CB 1.575 33.414 31.823 0.027 0.000 0.996 108 V HN 1.143 nan 8.190 nan 0.000 0.426 109 c N 5.581 124.202 118.600 0.035 0.000 2.534 109 c HA 0.857 5.427 4.570 -0.000 0.000 0.385 109 c C 0.798 174.925 174.090 0.061 0.000 1.264 109 c CA 0.032 56.385 56.329 0.040 0.000 2.342 109 c CB 0.533 43.048 42.510 0.009 0.000 2.564 109 c HN 1.093 nan 8.230 nan 0.000 0.603 110 S N 0.311 116.069 115.700 0.097 0.000 2.671 110 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 110 S C -1.153 173.489 174.600 0.070 0.000 1.165 110 S CA -0.660 57.622 58.200 0.138 0.000 0.822 110 S CB 0.914 64.246 63.200 0.220 0.000 1.150 110 S HN 0.810 nan 8.310 nan 0.000 0.479 111 c N 0.373 119.040 118.600 0.112 0.000 3.080 111 c HA 0.863 5.433 4.570 -0.000 0.000 0.307 111 c C 0.718 174.920 174.090 0.187 0.000 1.311 111 c CA -0.537 55.747 56.329 -0.075 0.000 1.533 111 c CB 1.697 44.204 42.510 -0.006 0.000 1.970 111 c HN 1.020 nan 8.230 nan 0.000 0.467 112 T N 0.086 114.701 114.554 0.103 0.000 2.816 112 T HA 0.285 4.635 4.350 -0.000 0.000 0.282 112 T C -0.105 174.775 174.700 0.299 0.000 0.993 112 T CA 0.052 62.350 62.100 0.330 0.000 0.994 112 T CB 0.658 69.690 68.868 0.272 0.000 1.025 112 T HN 0.790 nan 8.240 nan 0.000 0.529 113 E N 0.278 120.623 120.200 0.241 0.000 2.502 113 E HA 0.311 4.660 4.350 -0.000 0.000 0.261 113 E C 1.172 177.899 176.600 0.211 0.000 0.974 113 E CA 1.659 58.169 56.400 0.183 0.000 0.936 113 E CB -0.384 29.390 29.700 0.124 0.000 0.926 113 E HN 0.928 nan 8.360 nan 0.000 0.459 114 G N 2.580 111.432 108.800 0.086 0.000 2.176 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 114 G C -0.454 174.228 174.900 -0.364 0.000 0.986 114 G CA 0.234 45.268 45.100 -0.111 0.000 0.643 114 G HN 0.446 nan 8.290 nan 0.000 0.522 115 Y N 0.078 120.380 120.300 0.005 0.000 2.570 115 Y HA 0.753 5.303 4.550 -0.001 0.000 0.345 115 Y C 0.561 176.457 175.900 -0.006 0.000 1.014 115 Y CA -1.015 57.078 58.100 -0.012 0.000 1.063 115 Y CB 1.559 40.000 38.460 -0.032 0.000 1.272 115 Y HN 0.384 nan 8.280 nan 0.000 0.477 116 R N 1.169 121.750 120.500 0.136 0.000 2.750 116 R HA 0.682 5.022 4.340 -0.000 0.000 0.281 116 R C -1.874 174.468 176.300 0.070 0.000 0.972 116 R CA -1.126 55.022 56.100 0.080 0.000 0.912 116 R CB 1.604 31.926 30.300 0.036 0.000 1.187 116 R HN 0.588 nan 8.270 nan 0.000 0.464 117 L N 2.519 123.772 121.223 0.049 0.000 2.477 117 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 117 L C 0.079 176.962 176.870 0.022 0.000 1.157 117 L CA 0.527 55.385 54.840 0.029 0.000 0.889 117 L CB 0.572 42.647 42.059 0.026 0.000 1.158 117 L HN 0.917 nan 8.230 nan 0.000 0.473 118 A N 4.008 126.837 122.820 0.015 0.000 2.448 118 A HA 0.103 4.423 4.320 -0.000 0.000 0.239 118 A C 1.213 178.802 177.584 0.007 0.000 1.080 118 A CA 0.186 52.229 52.037 0.010 0.000 0.779 118 A CB 0.119 19.123 19.000 0.006 0.000 1.026 118 A HN 0.882 nan 8.150 nan 0.000 0.499 119 E N 0.997 121.200 120.200 0.005 0.000 2.130 119 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 119 E C 1.689 178.290 176.600 0.003 0.000 0.998 119 E CA 1.926 58.328 56.400 0.004 0.000 0.806 119 E CB -0.326 29.375 29.700 0.002 0.000 0.738 119 E HN 0.817 nan 8.360 nan 0.000 0.459 120 N N -0.162 118.538 118.700 0.001 0.000 2.493 120 N HA -0.277 4.463 4.740 -0.000 0.000 0.191 120 N C 0.158 175.668 175.510 -0.001 0.000 1.041 120 N CA 1.204 54.253 53.050 -0.001 0.000 0.904 120 N CB 0.002 38.488 38.487 -0.002 0.000 0.948 120 N HN 0.162 nan 8.380 nan 0.000 0.446 121 Q N -1.742 118.059 119.800 0.002 0.000 2.348 121 Q HA -0.196 4.144 4.340 -0.000 0.000 0.221 121 Q C 0.350 176.349 176.000 -0.001 0.000 0.735 121 Q CA 1.262 57.066 55.803 0.003 0.000 1.351 121 Q CB -0.709 28.032 28.738 0.005 0.000 1.640 121 Q HN 0.587 nan 8.270 nan 0.000 0.667 122 K N -1.068 119.327 120.400 -0.007 0.000 2.412 122 K HA 0.219 4.539 4.320 -0.000 0.000 0.201 122 K C 0.868 177.449 176.600 -0.032 0.000 1.275 122 K CA 0.375 56.652 56.287 -0.017 0.000 0.910 122 K CB 0.257 32.747 32.500 -0.016 0.000 1.346 122 K HN 0.019 nan 8.250 nan 0.000 0.490 123 S N 0.719 116.404 115.700 -0.026 0.000 2.645 123 S HA 0.272 4.741 4.470 -0.000 0.000 0.266 123 S C 0.029 174.613 174.600 -0.027 0.000 1.258 123 S CA -0.521 57.659 58.200 -0.033 0.000 0.990 123 S CB 1.157 64.345 63.200 -0.019 0.000 0.967 123 S HN 0.205 nan 8.310 nan 0.000 0.556 124 c N 1.646 120.229 118.600 -0.030 0.000 2.322 124 c HA 0.538 5.108 4.570 -0.000 0.000 0.324 124 c C 0.289 174.455 174.090 0.128 0.000 1.249 124 c CA -0.684 55.653 56.329 0.014 0.000 1.453 124 c CB 0.070 42.501 42.510 -0.131 0.000 2.145 124 c HN 0.915 nan 8.230 nan 0.000 0.466 125 E N 3.664 123.950 120.200 0.143 0.000 2.179 125 E HA 0.395 4.745 4.350 -0.000 0.000 0.275 125 E C -2.480 174.164 176.600 0.072 0.000 0.945 125 E CA -1.913 54.549 56.400 0.103 0.000 0.792 125 E CB 1.300 31.020 29.700 0.034 0.000 1.125 125 E HN 0.357 nan 8.360 nan 0.000 0.397 126 P HA -0.035 nan 4.420 nan 0.000 0.261 126 P C -0.805 176.372 177.300 -0.204 0.000 1.183 126 P CA 0.433 63.357 63.100 -0.294 0.000 0.761 126 P CB 0.902 32.465 31.700 -0.228 0.000 0.785 127 A N 3.436 126.114 122.820 -0.236 0.000 2.390 127 A HA 0.345 4.665 4.320 -0.000 0.000 0.232 127 A C 0.533 178.030 177.584 -0.144 0.000 1.233 127 A CA 0.215 52.169 52.037 -0.138 0.000 0.907 127 A CB -0.058 18.894 19.000 -0.081 0.000 0.967 127 A HN 0.434 nan 8.150 nan 0.000 0.512 128 V N -4.874 114.920 119.914 -0.200 0.000 3.102 128 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 128 V C -2.153 173.793 176.094 -0.246 0.000 1.135 128 V CA -1.569 60.627 62.300 -0.173 0.000 1.022 128 V CB 1.273 33.019 31.823 -0.129 0.000 1.056 128 V HN 0.019 nan 8.190 nan 0.000 0.436 129 P HA 0.056 nan 4.420 nan 0.000 0.218 129 P C 0.021 176.728 177.300 -0.987 0.000 1.149 129 P CA 1.394 64.126 63.100 -0.612 0.000 0.817 129 P CB -0.018 31.320 31.700 -0.603 0.000 0.785 130 F N 1.564 121.476 119.950 -0.063 0.000 2.660 130 F HA 0.343 4.870 4.527 -0.001 0.000 0.352 130 F C -2.150 173.609 175.800 -0.067 0.000 1.257 130 F CA -2.188 55.782 58.000 -0.051 0.000 1.200 130 F CB 0.919 39.903 39.000 -0.027 0.000 1.473 130 F HN -0.161 nan 8.300 nan 0.000 0.561 131 P HA 0.132 nan 4.420 nan 0.000 0.275 131 P C 0.100 177.439 177.300 0.065 0.000 1.227 131 P CA -0.353 62.675 63.100 -0.120 0.000 0.781 131 P CB 0.984 32.390 31.700 -0.490 0.000 0.906 132 C N 0.440 119.818 119.300 0.130 0.000 2.641 132 C HA 0.445 4.905 4.460 -0.000 0.000 0.412 132 C C 1.653 176.770 174.990 0.211 0.000 1.312 132 C CA 0.541 59.662 59.018 0.172 0.000 1.838 132 C CB -1.423 26.422 27.740 0.175 0.000 2.682 132 C HN 1.029 nan 8.230 nan 0.000 0.627 133 G N 2.453 111.336 108.800 0.139 0.000 2.155 133 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 133 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 133 G C -0.077 174.888 174.900 0.108 0.000 0.983 133 G CA 0.767 45.933 45.100 0.110 0.000 0.676 133 G HN 1.088 nan 8.290 nan 0.000 0.528 134 R N -0.956 119.620 120.500 0.126 0.000 2.637 134 R HA 0.636 4.976 4.340 -0.000 0.000 0.291 134 R C -0.055 176.298 176.300 0.088 0.000 0.963 134 R CA -0.570 55.596 56.100 0.109 0.000 0.901 134 R CB 1.994 32.374 30.300 0.135 0.000 1.160 134 R HN 0.102 nan 8.270 nan 0.000 0.457 135 V N 3.102 123.056 119.914 0.068 0.000 2.406 135 V HA 0.153 4.273 4.120 -0.000 0.000 0.272 135 V C 0.706 176.839 176.094 0.065 0.000 1.043 135 V CA 0.336 62.670 62.300 0.057 0.000 0.915 135 V CB 1.346 33.193 31.823 0.039 0.000 0.988 135 V HN 1.069 nan 8.190 nan 0.000 0.466 136 S N 3.122 118.869 115.700 0.079 0.000 2.549 136 S HA 0.163 4.633 4.470 -0.000 0.000 0.225 136 S C 0.382 175.025 174.600 0.072 0.000 1.039 136 S CA -0.182 58.073 58.200 0.092 0.000 0.942 136 S CB 0.359 63.657 63.200 0.165 0.000 0.881 136 S HN 0.351 nan 8.310 nan 0.000 0.503 137 V N 4.743 124.689 119.914 0.053 0.000 2.585 137 V HA 0.266 4.385 4.120 -0.000 0.000 0.296 137 V C 0.861 176.973 176.094 0.029 0.000 1.035 137 V CA -0.142 62.179 62.300 0.035 0.000 1.084 137 V CB 0.486 32.320 31.823 0.019 0.000 0.953 137 V HN 0.677 nan 8.190 nan 0.000 0.483 138 S N 5.309 121.025 115.700 0.026 0.000 2.575 138 S HA 0.021 4.491 4.470 -0.000 0.000 0.295 138 S C 0.635 175.244 174.600 0.016 0.000 1.267 138 S CA -0.250 57.962 58.200 0.020 0.000 1.074 138 S CB 0.818 64.028 63.200 0.017 0.000 0.829 138 S HN 0.715 nan 8.310 nan 0.000 0.497 139 Q N 1.718 121.527 119.800 0.015 0.000 2.373 139 Q HA 0.055 4.394 4.340 -0.000 0.000 0.210 139 Q C 0.750 176.756 176.000 0.010 0.000 0.913 139 Q CA 0.851 56.662 55.803 0.012 0.000 0.911 139 Q CB -0.177 28.568 28.738 0.013 0.000 1.040 139 Q HN 0.994 nan 8.270 nan 0.000 0.521 140 T N -1.297 113.263 114.554 0.010 0.000 2.782 140 T HA 0.395 4.745 4.350 -0.000 0.000 0.298 140 T C 0.670 175.374 174.700 0.007 0.000 0.944 140 T CA -0.107 61.998 62.100 0.008 0.000 1.001 140 T CB 1.358 70.230 68.868 0.008 0.000 0.932 140 T HN -0.080 nan 8.240 nan 0.000 0.524 141 S N 3.387 119.091 115.700 0.006 0.000 2.860 141 S HA 0.582 5.052 4.470 -0.000 0.000 0.181 141 S C -0.570 174.033 174.600 0.005 0.000 0.763 141 S CA 0.193 58.397 58.200 0.006 0.000 0.829 141 S CB -0.074 63.129 63.200 0.005 0.000 0.793 141 S HN 0.835 nan 8.310 nan 0.000 0.614 142 K N 0.000 120.402 120.400 0.004 0.000 2.780 142 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 142 K CA 0.000 56.289 56.287 0.003 0.000 0.838 142 K CB 0.000 32.502 32.500 0.003 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543