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 1rfn_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 0.003 0.000 0.988 86 M CB 0.000 32.602 32.600 0.003 0.000 1.302 87 T N 2.499 117.056 114.554 0.004 0.000 2.799 87 T HA 0.060 4.410 4.350 -0.000 0.000 0.296 87 T C 0.914 175.618 174.700 0.007 0.000 0.947 87 T CA -0.147 61.956 62.100 0.005 0.000 1.141 87 T CB 0.511 69.382 68.868 0.005 0.000 0.891 87 T HN 0.797 nan 8.240 nan 0.000 0.533 88 c N 3.775 122.381 118.600 0.010 0.000 2.421 88 c HA -0.057 4.513 4.570 -0.000 0.000 0.296 88 c C 2.207 176.305 174.090 0.014 0.000 1.470 88 c CA 0.625 56.962 56.329 0.013 0.000 1.779 88 c CB -1.985 40.536 42.510 0.018 0.000 1.715 88 c HN 1.015 nan 8.230 nan 0.000 0.564 89 N N -0.366 118.340 118.700 0.010 0.000 2.424 89 N HA 0.086 4.826 4.740 -0.000 0.000 0.178 89 N C 0.089 175.604 175.510 0.007 0.000 1.060 89 N CA 0.156 53.212 53.050 0.010 0.000 0.901 89 N CB 0.099 38.591 38.487 0.008 0.000 0.979 89 N HN 0.305 nan 8.380 nan 0.000 0.451 90 I N 3.171 123.744 120.570 0.005 0.000 2.363 90 I HA -0.019 4.151 4.170 -0.000 0.000 0.292 90 I C 0.274 176.392 176.117 0.001 0.000 1.075 90 I CA 0.047 61.348 61.300 0.002 0.000 1.333 90 I CB -0.070 37.931 38.000 0.002 0.000 1.415 90 I HN 0.366 nan 8.210 nan 0.000 0.502 91 K N 5.014 125.413 120.400 -0.000 0.000 3.177 91 K HA -0.333 3.987 4.320 -0.000 0.000 0.266 91 K C 0.533 177.130 176.600 -0.005 0.000 0.937 91 K CA 1.361 57.645 56.287 -0.004 0.000 0.702 91 K CB -2.048 30.448 32.500 -0.007 0.000 1.365 91 K HN 0.916 nan 8.250 nan 0.000 0.466 92 N N -0.580 118.121 118.700 0.001 0.000 2.732 92 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 92 N C 0.851 176.364 175.510 0.005 0.000 1.097 92 N CA 1.099 54.152 53.050 0.006 0.000 0.812 92 N CB -1.036 37.449 38.487 -0.003 0.000 1.148 92 N HN 1.325 nan 8.380 nan 0.000 0.572 93 G N -0.153 108.648 108.800 0.002 0.000 2.143 93 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 93 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 93 G C 0.415 175.312 174.900 -0.005 0.000 0.991 93 G CA 0.546 45.647 45.100 0.002 0.000 0.689 93 G HN 0.541 nan 8.290 nan 0.000 0.522 94 R N -3.235 117.258 120.500 -0.012 0.000 3.922 94 R HA -0.202 4.138 4.340 -0.000 0.000 0.447 94 R C 0.873 177.155 176.300 -0.029 0.000 1.035 94 R CA 1.199 57.288 56.100 -0.019 0.000 1.289 94 R CB -2.967 27.324 30.300 -0.014 0.000 1.906 94 R HN 0.874 nan 8.270 nan 0.000 0.540 95 c N 1.546 120.129 118.600 -0.029 0.000 2.629 95 c HA 0.078 4.648 4.570 -0.000 0.000 0.410 95 c C 2.303 176.341 174.090 -0.088 0.000 1.339 95 c CA -0.273 56.029 56.329 -0.046 0.000 1.810 95 c CB 0.857 43.351 42.510 -0.025 0.000 2.549 95 c HN 0.419 nan 8.230 nan 0.000 0.589 96 E N 1.556 121.687 120.200 -0.115 0.000 2.097 96 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 96 E C 1.573 178.025 176.600 -0.246 0.000 1.000 96 E CA 1.828 58.134 56.400 -0.158 0.000 0.804 96 E CB 0.227 29.828 29.700 -0.166 0.000 0.740 96 E HN 0.812 nan 8.360 nan 0.000 0.454 97 Q N -1.565 118.021 119.800 -0.356 0.000 2.558 97 Q HA 0.186 4.526 4.340 -0.000 0.000 0.186 97 Q C -0.341 175.304 176.000 -0.592 0.000 0.894 97 Q CA -0.088 55.310 55.803 -0.675 0.000 0.830 97 Q CB 0.548 28.611 28.738 -1.126 0.000 1.107 97 Q HN 0.024 nan 8.270 nan 0.000 0.620 98 F N -0.114 119.813 119.950 -0.038 0.000 2.492 98 F HA 0.531 5.058 4.527 0.000 0.000 0.327 98 F C -0.159 175.631 175.800 -0.016 0.000 1.079 98 F CA -1.521 56.465 58.000 -0.023 0.000 0.967 98 F CB 1.405 40.396 39.000 -0.016 0.000 1.169 98 F HN 0.172 nan 8.300 nan 0.000 0.472 99 c N 2.441 121.149 118.600 0.180 0.000 2.802 99 c HA 0.868 5.437 4.570 -0.000 0.000 0.307 99 c C -0.827 173.309 174.090 0.075 0.000 1.222 99 c CA -0.524 55.861 56.329 0.093 0.000 1.580 99 c CB 1.282 43.824 42.510 0.053 0.000 2.119 99 c HN 0.995 nan 8.230 nan 0.000 0.479 100 K N 2.091 122.521 120.400 0.050 0.000 2.373 100 K HA 0.594 4.914 4.320 -0.000 0.000 0.274 100 K C -1.733 174.880 176.600 0.023 0.000 1.024 100 K CA -0.647 55.660 56.287 0.033 0.000 0.867 100 K CB 1.525 34.042 32.500 0.030 0.000 1.524 100 K HN 0.838 nan 8.250 nan 0.000 0.406 101 N N 0.133 118.843 118.700 0.016 0.000 2.976 101 N HA 0.147 4.886 4.740 -0.000 0.000 0.249 101 N C -1.089 174.427 175.510 0.009 0.000 1.258 101 N CA -0.351 52.706 53.050 0.012 0.000 0.864 101 N CB 1.453 39.946 38.487 0.010 0.000 1.551 101 N HN 0.370 nan 8.380 nan 0.000 0.607 102 S N 0.844 116.549 115.700 0.009 0.000 2.650 102 S HA 0.417 4.887 4.470 -0.000 0.000 0.182 102 S C 1.738 176.341 174.600 0.005 0.000 0.832 102 S CA 0.771 58.974 58.200 0.006 0.000 0.860 102 S CB -0.343 62.861 63.200 0.007 0.000 0.818 102 S HN 0.684 nan 8.310 nan 0.000 0.600 103 A N 2.716 125.539 122.820 0.006 0.000 2.037 103 A HA -0.065 4.255 4.320 -0.000 0.000 0.200 103 A C 0.608 178.195 177.584 0.004 0.000 1.230 103 A CA 1.239 53.279 52.037 0.005 0.000 0.695 103 A CB -1.101 17.902 19.000 0.005 0.000 0.883 103 A HN 0.530 nan 8.150 nan 0.000 0.502 104 D N 1.348 121.751 120.400 0.005 0.000 3.032 104 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 104 D C -0.397 175.906 176.300 0.005 0.000 1.196 104 D CA 0.668 54.670 54.000 0.004 0.000 0.927 104 D CB -1.053 39.749 40.800 0.004 0.000 1.129 104 D HN 0.620 nan 8.370 nan 0.000 0.458 105 N N 0.237 118.940 118.700 0.005 0.000 2.702 105 N HA -0.280 4.460 4.740 -0.000 0.000 0.261 105 N C -0.844 174.670 175.510 0.007 0.000 0.965 105 N CA 0.786 53.840 53.050 0.006 0.000 0.795 105 N CB -1.183 37.306 38.487 0.005 0.000 0.909 105 N HN 0.302 nan 8.380 nan 0.000 0.546 106 K N 0.177 120.582 120.400 0.008 0.000 2.183 106 K HA 0.376 4.696 4.320 -0.000 0.000 0.274 106 K C -0.161 176.446 176.600 0.011 0.000 1.009 106 K CA -1.009 55.283 56.287 0.009 0.000 0.888 106 K CB 1.802 34.307 32.500 0.008 0.000 1.078 106 K HN 0.035 nan 8.250 nan 0.000 0.459 107 V N 4.690 124.611 119.914 0.011 0.000 2.382 107 V HA -0.013 4.107 4.120 -0.000 0.000 0.250 107 V C 0.012 176.116 176.094 0.017 0.000 1.069 107 V CA -0.035 62.273 62.300 0.014 0.000 1.130 107 V CB -0.337 31.493 31.823 0.011 0.000 1.165 107 V HN 0.430 nan 8.190 nan 0.000 0.483 108 V N 4.825 124.752 119.914 0.022 0.000 2.539 108 V HA 0.381 4.501 4.120 -0.000 0.000 0.292 108 V C 0.388 176.505 176.094 0.038 0.000 1.045 108 V CA -0.535 61.781 62.300 0.027 0.000 0.945 108 V CB 1.634 33.473 31.823 0.028 0.000 0.993 108 V HN 0.854 nan 8.190 nan 0.000 0.464 109 c N 2.886 121.508 118.600 0.038 0.000 2.401 109 c HA 0.926 5.495 4.570 -0.000 0.000 0.356 109 c C 0.455 174.588 174.090 0.072 0.000 1.192 109 c CA -0.351 56.007 56.329 0.047 0.000 2.028 109 c CB 1.372 43.892 42.510 0.017 0.000 2.344 109 c HN 1.079 nan 8.230 nan 0.000 0.525 110 S N -0.252 115.515 115.700 0.111 0.000 2.565 110 S HA 0.750 5.219 4.470 -0.000 0.000 0.269 110 S C -0.995 173.724 174.600 0.198 0.000 1.153 110 S CA -0.614 57.683 58.200 0.162 0.000 0.835 110 S CB 0.486 63.805 63.200 0.198 0.000 1.122 110 S HN 0.824 nan 8.310 nan 0.000 0.462 111 c N 0.629 119.352 118.600 0.205 0.000 2.924 111 c HA 0.944 5.513 4.570 -0.000 0.000 0.399 111 c C 0.856 175.187 174.090 0.401 0.000 1.795 111 c CA -0.450 55.957 56.329 0.129 0.000 1.685 111 c CB 1.379 43.936 42.510 0.077 0.000 2.218 111 c HN 1.042 nan 8.230 nan 0.000 0.474 112 T N -0.369 114.401 114.554 0.361 0.000 2.952 112 T HA 0.348 4.698 4.350 -0.000 0.000 0.286 112 T C -0.587 174.336 174.700 0.370 0.000 1.024 112 T CA -0.265 62.102 62.100 0.444 0.000 1.029 112 T CB 0.612 69.752 68.868 0.453 0.000 1.094 112 T HN 0.679 nan 8.240 nan 0.000 0.515 113 E N 0.524 120.872 120.200 0.247 0.000 2.608 113 E HA 0.286 4.636 4.350 -0.000 0.000 0.259 113 E C 1.202 177.876 176.600 0.123 0.000 0.951 113 E CA 1.423 57.919 56.400 0.159 0.000 0.945 113 E CB -0.012 29.749 29.700 0.101 0.000 0.916 113 E HN 0.990 nan 8.360 nan 0.000 0.477 114 G N 2.113 110.922 108.800 0.016 0.000 2.175 114 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 114 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 114 G C -0.622 174.051 174.900 -0.377 0.000 0.982 114 G CA -0.165 44.830 45.100 -0.175 0.000 0.641 114 G HN 0.439 nan 8.290 nan 0.000 0.527 115 Y N 0.125 120.445 120.300 0.034 0.000 2.512 115 Y HA 0.762 5.312 4.550 -0.000 0.000 0.348 115 Y C 0.556 176.469 175.900 0.022 0.000 0.990 115 Y CA -0.989 57.123 58.100 0.020 0.000 1.033 115 Y CB 1.661 40.129 38.460 0.014 0.000 1.259 115 Y HN 0.411 nan 8.280 nan 0.000 0.461 116 R N 1.412 122.015 120.500 0.171 0.000 2.725 116 R HA 0.694 5.034 4.340 -0.000 0.000 0.277 116 R C -2.045 174.305 176.300 0.083 0.000 0.987 116 R CA -1.161 55.000 56.100 0.102 0.000 0.901 116 R CB 1.751 32.086 30.300 0.058 0.000 1.207 116 R HN 0.547 nan 8.270 nan 0.000 0.463 117 L N 2.484 123.742 121.223 0.059 0.000 2.361 117 L HA 0.396 4.735 4.340 -0.000 0.000 0.278 117 L C 0.214 177.099 176.870 0.027 0.000 1.113 117 L CA 0.268 55.129 54.840 0.036 0.000 0.849 117 L CB 0.818 42.895 42.059 0.030 0.000 1.155 117 L HN 0.937 nan 8.230 nan 0.000 0.452 118 A N 3.910 126.742 122.820 0.020 0.000 2.261 118 A HA 0.155 4.475 4.320 -0.000 0.000 0.275 118 A C 1.083 178.672 177.584 0.009 0.000 1.246 118 A CA 0.308 52.354 52.037 0.014 0.000 0.810 118 A CB -0.011 18.995 19.000 0.010 0.000 1.168 118 A HN 0.802 nan 8.150 nan 0.000 0.506 119 E N -0.598 119.606 120.200 0.006 0.000 2.427 119 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 119 E C 1.091 177.693 176.600 0.002 0.000 1.028 119 E CA 1.157 57.560 56.400 0.004 0.000 0.864 119 E CB -0.508 29.194 29.700 0.003 0.000 0.813 119 E HN 0.638 nan 8.360 nan 0.000 0.514 120 N N 0.990 119.689 118.700 -0.000 0.000 2.585 120 N HA -0.114 4.625 4.740 -0.000 0.000 0.188 120 N C 0.169 175.676 175.510 -0.004 0.000 1.102 120 N CA 0.848 53.896 53.050 -0.004 0.000 0.920 120 N CB 0.086 38.569 38.487 -0.007 0.000 0.963 120 N HN 0.067 nan 8.380 nan 0.000 0.447 121 Q N -1.736 118.064 119.800 -0.001 0.000 2.264 121 Q HA -0.277 4.063 4.340 -0.000 0.000 0.207 121 Q C 0.479 176.477 176.000 -0.004 0.000 0.702 121 Q CA 1.287 57.090 55.803 0.001 0.000 1.411 121 Q CB -0.787 27.952 28.738 0.002 0.000 1.717 121 Q HN 0.467 nan 8.270 nan 0.000 0.683 122 K N -1.435 118.957 120.400 -0.012 0.000 2.567 122 K HA 0.223 4.543 4.320 -0.000 0.000 0.199 122 K C 0.683 177.258 176.600 -0.041 0.000 1.412 122 K CA 0.160 56.433 56.287 -0.023 0.000 1.020 122 K CB 0.275 32.761 32.500 -0.024 0.000 1.487 122 K HN -0.030 nan 8.250 nan 0.000 0.531 123 S N 1.054 116.732 115.700 -0.036 0.000 2.592 123 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 123 S C 0.109 174.685 174.600 -0.040 0.000 1.326 123 S CA -0.397 57.774 58.200 -0.049 0.000 1.024 123 S CB 0.778 63.958 63.200 -0.035 0.000 0.921 123 S HN 0.205 nan 8.310 nan 0.000 0.527 124 c N 2.381 120.943 118.600 -0.064 0.000 2.358 124 c HA 0.567 5.137 4.570 -0.000 0.000 0.342 124 c C 0.362 174.485 174.090 0.056 0.000 1.234 124 c CA -0.745 55.567 56.329 -0.027 0.000 1.969 124 c CB 0.163 42.579 42.510 -0.157 0.000 2.346 124 c HN 0.800 nan 8.230 nan 0.000 0.525 125 E N 2.071 122.349 120.200 0.131 0.000 2.248 125 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 125 E C -2.632 174.076 176.600 0.179 0.000 0.877 125 E CA -1.681 54.802 56.400 0.138 0.000 0.759 125 E CB 1.877 31.613 29.700 0.060 0.000 1.182 125 E HN 0.388 nan 8.360 nan 0.000 0.418 126 P HA -0.051 nan 4.420 nan 0.000 0.264 126 P C -0.633 176.616 177.300 -0.086 0.000 1.193 126 P CA 0.415 63.460 63.100 -0.091 0.000 0.763 126 P CB 0.636 32.273 31.700 -0.105 0.000 0.810 127 A N 3.089 125.831 122.820 -0.131 0.000 2.564 127 A HA 0.434 4.754 4.320 -0.000 0.000 0.279 127 A C 0.164 177.694 177.584 -0.090 0.000 1.232 127 A CA -0.034 51.959 52.037 -0.074 0.000 0.950 127 A CB -0.129 18.851 19.000 -0.034 0.000 1.138 127 A HN 0.405 nan 8.150 nan 0.000 0.526 128 V N -5.467 114.366 119.914 -0.133 0.000 3.147 128 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 128 V C -2.596 173.412 176.094 -0.144 0.000 1.209 128 V CA -1.633 60.604 62.300 -0.104 0.000 1.023 128 V CB 1.026 32.797 31.823 -0.086 0.000 1.059 128 V HN 0.021 nan 8.190 nan 0.000 0.435 129 P HA 0.067 nan 4.420 nan 0.000 0.216 129 P C -0.331 176.576 177.300 -0.656 0.000 1.150 129 P CA 1.587 64.474 63.100 -0.354 0.000 0.837 129 P CB -0.052 31.520 31.700 -0.213 0.000 0.786 130 F N -1.422 118.486 119.950 -0.070 0.000 2.716 130 F HA 0.373 4.900 4.527 -0.000 0.000 0.354 130 F C -2.374 173.360 175.800 -0.109 0.000 1.168 130 F CA -2.415 55.544 58.000 -0.068 0.000 1.045 130 F CB 0.901 39.878 39.000 -0.038 0.000 1.311 130 F HN -0.211 nan 8.300 nan 0.000 0.477 131 P HA 0.292 nan 4.420 nan 0.000 0.279 131 P C -0.244 177.048 177.300 -0.013 0.000 1.282 131 P CA -0.661 62.298 63.100 -0.234 0.000 0.788 131 P CB 0.554 31.795 31.700 -0.766 0.000 1.139 132 C N -2.382 116.947 119.300 0.048 0.000 2.553 132 C HA 0.638 5.098 4.460 -0.000 0.000 0.345 132 C C 1.720 176.835 174.990 0.209 0.000 1.369 132 C CA 0.315 59.421 59.018 0.148 0.000 2.447 132 C CB -0.884 26.958 27.740 0.171 0.000 2.358 132 C HN 0.958 nan 8.230 nan 0.000 0.676 133 G N 1.219 110.108 108.800 0.147 0.000 2.309 133 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.286 133 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.286 133 G C 0.115 175.086 174.900 0.118 0.000 1.002 133 G CA 0.920 46.093 45.100 0.122 0.000 0.786 133 G HN 1.010 nan 8.290 nan 0.000 0.511 134 R N -1.265 119.313 120.500 0.129 0.000 2.686 134 R HA 0.545 4.885 4.340 -0.000 0.000 0.286 134 R C -0.460 175.898 176.300 0.097 0.000 0.969 134 R CA -0.978 55.189 56.100 0.112 0.000 0.898 134 R CB 2.341 32.724 30.300 0.139 0.000 1.183 134 R HN 0.042 nan 8.270 nan 0.000 0.456 135 V N 2.084 122.043 119.914 0.075 0.000 2.461 135 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 135 V C 0.723 176.862 176.094 0.074 0.000 1.047 135 V CA 0.138 62.479 62.300 0.068 0.000 0.955 135 V CB 1.410 33.262 31.823 0.047 0.000 0.988 135 V HN 1.020 nan 8.190 nan 0.000 0.471 136 S N 2.554 118.310 115.700 0.094 0.000 2.952 136 S HA 0.328 4.798 4.470 -0.000 0.000 0.251 136 S C -0.392 174.261 174.600 0.088 0.000 1.021 136 S CA -0.397 57.861 58.200 0.096 0.000 1.067 136 S CB 0.452 63.742 63.200 0.150 0.000 1.002 136 S HN 0.339 nan 8.310 nan 0.000 0.574 137 V N 2.057 122.011 119.914 0.067 0.000 2.448 137 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 137 V C 0.264 176.380 176.094 0.036 0.000 1.025 137 V CA -0.724 61.608 62.300 0.052 0.000 0.859 137 V CB 1.559 33.408 31.823 0.043 0.000 0.988 137 V HN 0.421 nan 8.190 nan 0.000 0.431 138 S N 3.771 119.489 115.700 0.030 0.000 2.575 138 S HA -0.017 4.453 4.470 -0.000 0.000 0.295 138 S C 1.003 175.615 174.600 0.019 0.000 1.267 138 S CA -0.134 58.079 58.200 0.022 0.000 1.074 138 S CB 0.401 63.611 63.200 0.018 0.000 0.829 138 S HN 0.726 nan 8.310 nan 0.000 0.497 139 Q N 1.474 121.284 119.800 0.017 0.000 2.444 139 Q HA 0.095 4.435 4.340 -0.000 0.000 0.206 139 Q C 0.047 176.053 176.000 0.011 0.000 0.948 139 Q CA 0.566 56.378 55.803 0.014 0.000 0.946 139 Q CB 0.277 29.023 28.738 0.014 0.000 1.027 139 Q HN 0.619 nan 8.270 nan 0.000 0.513 140 T N -1.034 113.526 114.554 0.011 0.000 2.933 140 T HA 0.307 4.657 4.350 -0.000 0.000 0.305 140 T C 0.659 175.364 174.700 0.009 0.000 1.092 140 T CA -0.492 61.614 62.100 0.009 0.000 1.008 140 T CB 2.011 70.883 68.868 0.007 0.000 1.102 140 T HN -0.176 nan 8.240 nan 0.000 0.469 141 S N 1.104 116.808 115.700 0.007 0.000 2.404 141 S HA 0.156 4.626 4.470 -0.000 0.000 0.223 141 S C 0.638 175.242 174.600 0.006 0.000 1.040 141 S CA 0.214 58.418 58.200 0.007 0.000 0.957 141 S CB -0.253 62.951 63.200 0.006 0.000 0.826 141 S HN 0.702 nan 8.310 nan 0.000 0.491 142 K N 0.000 120.403 120.400 0.005 0.000 2.780 142 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 142 K CA 0.000 56.290 56.287 0.004 0.000 0.838 142 K CB 0.000 32.503 32.500 0.005 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543