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 1tud_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGTGKELVLA LYDYQEKSPR EVTMKKGDIL TLLNSTNKDW WKVEVNXRQG DATA SEQUENCE FVPAAYVKKL D 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 G N 0.664 109.461 108.800 -0.005 0.000 3.000 3 G HA2 0.627 4.581 3.960 -0.010 0.000 0.170 3 G HA3 0.627 4.581 3.960 -0.010 0.000 0.170 3 G C -1.045 173.851 174.900 -0.006 0.000 1.160 3 G CA -0.333 44.764 45.100 -0.004 0.000 0.945 3 G HN 0.694 nan 8.290 nan 0.000 0.593 4 T N 0.860 115.411 114.554 -0.005 0.000 2.897 4 T HA 0.541 4.884 4.350 -0.010 0.000 0.294 4 T C 0.820 175.516 174.700 -0.006 0.000 1.004 4 T CA 1.273 63.370 62.100 -0.005 0.000 1.106 4 T CB 0.587 69.452 68.868 -0.004 0.000 0.949 4 T HN 2.049 nan 8.240 nan 0.000 0.520 5 G N 3.027 111.822 108.800 -0.008 0.000 2.593 5 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.237 5 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.237 5 G C -0.490 174.402 174.900 -0.013 0.000 1.312 5 G CA -0.572 44.523 45.100 -0.009 0.000 0.896 5 G HN 0.792 nan 8.290 nan 0.000 0.574 6 K N 1.009 121.401 120.400 -0.013 0.000 2.230 6 K HA 0.349 4.663 4.320 -0.010 0.000 0.253 6 K C 0.484 177.073 176.600 -0.019 0.000 1.008 6 K CA -0.217 56.059 56.287 -0.019 0.000 0.910 6 K CB 0.350 32.840 32.500 -0.017 0.000 0.994 6 K HN 0.460 nan 8.250 nan 0.000 0.495 7 E N 1.454 121.636 120.200 -0.030 0.000 2.383 7 E HA 0.169 4.513 4.350 -0.010 0.000 0.264 7 E C -0.307 176.286 176.600 -0.012 0.000 1.050 7 E CA 0.056 56.437 56.400 -0.031 0.000 0.896 7 E CB 0.596 30.258 29.700 -0.064 0.000 0.982 7 E HN 0.316 nan 8.360 nan 0.000 0.424 8 L N 1.094 122.321 121.223 0.006 0.000 2.370 8 L HA 0.552 4.886 4.340 -0.010 0.000 0.266 8 L C -0.256 176.648 176.870 0.056 0.000 1.002 8 L CA -1.218 53.639 54.840 0.027 0.000 0.818 8 L CB 1.962 44.035 42.059 0.023 0.000 1.325 8 L HN 0.270 nan 8.230 nan 0.000 0.418 9 V N 0.200 120.162 119.914 0.081 0.000 2.914 9 V HA 0.666 4.780 4.120 -0.010 0.000 0.314 9 V C -1.087 175.057 176.094 0.082 0.000 1.084 9 V CA -0.918 61.452 62.300 0.117 0.000 0.963 9 V CB 2.238 34.183 31.823 0.203 0.000 1.025 9 V HN 0.586 nan 8.190 nan 0.000 0.432 10 L N 3.513 124.777 121.223 0.068 0.000 2.307 10 L HA 0.904 5.238 4.340 -0.010 0.000 0.284 10 L C 0.486 177.375 176.870 0.032 0.000 1.023 10 L CA -0.282 54.581 54.840 0.037 0.000 0.810 10 L CB 1.089 43.157 42.059 0.014 0.000 1.231 10 L HN 1.146 nan 8.230 nan 0.000 0.423 11 A N 5.824 128.662 122.820 0.031 0.000 2.396 11 A HA 0.368 4.682 4.320 -0.010 0.000 0.279 11 A C 0.794 178.356 177.584 -0.036 0.000 1.165 11 A CA -0.237 51.821 52.037 0.036 0.000 0.824 11 A CB -0.114 18.925 19.000 0.065 0.000 1.100 11 A HN 0.966 nan 8.150 nan 0.000 0.516 12 L N 1.641 122.811 121.223 -0.089 0.000 2.341 12 L HA 0.121 4.455 4.340 -0.010 0.000 0.214 12 L C -0.344 176.148 176.870 -0.631 0.000 1.115 12 L CA 0.723 55.348 54.840 -0.359 0.000 0.820 12 L CB -0.322 41.477 42.059 -0.434 0.000 0.944 12 L HN 0.739 nan 8.230 nan 0.000 0.452 13 Y N -1.925 118.368 120.300 -0.012 0.000 2.625 13 Y HA 0.299 4.844 4.550 -0.009 0.000 0.338 13 Y C -0.436 175.463 175.900 -0.000 0.000 1.123 13 Y CA -1.850 56.217 58.100 -0.054 0.000 1.046 13 Y CB 0.811 39.154 38.460 -0.195 0.000 1.299 13 Y HN -0.198 nan 8.280 nan 0.000 0.464 14 D N 0.957 121.462 120.400 0.176 0.000 2.382 14 D HA 0.101 4.734 4.640 -0.010 0.000 0.245 14 D C -1.232 175.178 176.300 0.183 0.000 1.120 14 D CA 0.691 54.771 54.000 0.134 0.000 0.890 14 D CB 0.906 41.748 40.800 0.070 0.000 1.201 14 D HN 0.496 nan 8.370 nan 0.000 0.433 15 Y N 1.252 121.588 120.300 0.060 0.000 2.330 15 Y HA 0.175 4.709 4.550 -0.025 0.000 0.324 15 Y C -0.868 175.085 175.900 0.087 0.000 1.093 15 Y CA -0.889 57.257 58.100 0.076 0.000 1.103 15 Y CB 1.387 39.936 38.460 0.148 0.000 1.183 15 Y HN 0.165 nan 8.280 nan 0.000 0.433 16 Q N 4.807 124.328 119.800 -0.465 0.000 2.256 16 Q HA 0.268 4.602 4.340 -0.010 0.000 0.254 16 Q C -0.542 175.170 176.000 -0.480 0.000 0.916 16 Q CA -0.520 55.096 55.803 -0.312 0.000 0.932 16 Q CB 0.804 29.421 28.738 -0.203 0.000 1.207 16 Q HN 0.710 nan 8.270 nan 0.000 0.426 17 E N 2.852 122.962 120.200 -0.149 0.000 2.502 17 E HA -0.091 4.253 4.350 -0.010 0.000 0.261 17 E C -0.506 176.063 176.600 -0.052 0.000 0.974 17 E CA 0.345 56.742 56.400 -0.005 0.000 0.936 17 E CB 0.700 30.445 29.700 0.074 0.000 0.926 17 E HN 0.637 nan 8.360 nan 0.000 0.459 18 K N 1.142 121.558 120.400 0.028 0.000 2.380 18 K HA 0.081 4.395 4.320 -0.010 0.000 0.198 18 K C -0.039 176.579 176.600 0.032 0.000 1.070 18 K CA 0.273 56.574 56.287 0.023 0.000 1.040 18 K CB 0.831 33.379 32.500 0.079 0.000 0.903 18 K HN 0.656 nan 8.250 nan 0.000 0.549 19 S N -0.785 114.939 115.700 0.039 0.000 2.579 19 S HA 0.338 4.802 4.470 -0.010 0.000 0.272 19 S C -2.629 171.983 174.600 0.020 0.000 1.141 19 S CA -1.301 56.904 58.200 0.009 0.000 0.843 19 S CB 1.926 65.106 63.200 -0.034 0.000 1.122 19 S HN -0.294 nan 8.310 nan 0.000 0.468 20 P HA -0.166 nan 4.420 nan 0.000 0.217 20 P C 1.292 178.614 177.300 0.037 0.000 1.148 20 P CA 1.344 64.456 63.100 0.020 0.000 0.834 20 P CB -0.069 31.637 31.700 0.011 0.000 0.783 21 R N -0.734 119.792 120.500 0.042 0.000 2.323 21 R HA 0.112 4.446 4.340 -0.010 0.000 0.198 21 R C 0.413 176.810 176.300 0.162 0.000 0.988 21 R CA 0.468 56.630 56.100 0.103 0.000 1.041 21 R CB -0.290 30.091 30.300 0.135 0.000 0.926 21 R HN 0.232 nan 8.270 nan 0.000 0.476 22 E N 0.882 121.162 120.200 0.133 0.000 2.239 22 E HA 0.388 4.732 4.350 -0.010 0.000 0.261 22 E C -0.604 176.105 176.600 0.182 0.000 1.016 22 E CA -0.998 55.532 56.400 0.218 0.000 0.882 22 E CB 2.129 31.999 29.700 0.284 0.000 1.190 22 E HN 0.107 nan 8.360 nan 0.000 0.415 23 V N -2.248 117.808 119.914 0.237 0.000 3.102 23 V HA 0.595 4.709 4.120 -0.010 0.000 0.312 23 V C -0.362 175.879 176.094 0.246 0.000 1.135 23 V CA -0.886 61.521 62.300 0.179 0.000 1.022 23 V CB 1.845 33.741 31.823 0.123 0.000 1.056 23 V HN 0.578 nan 8.190 nan 0.000 0.436 24 T N 4.616 119.270 114.554 0.166 0.000 2.837 24 T HA 0.735 5.078 4.350 -0.010 0.000 0.285 24 T C -0.182 174.615 174.700 0.161 0.000 0.984 24 T CA -0.317 61.879 62.100 0.161 0.000 1.049 24 T CB 0.934 69.847 68.868 0.075 0.000 0.947 24 T HN 1.010 nan 8.240 nan 0.000 0.472 25 M N 0.851 120.568 119.600 0.194 0.000 2.550 25 M HA 0.822 5.296 4.480 -0.010 0.000 0.292 25 M C -1.662 174.717 176.300 0.133 0.000 1.221 25 M CA -1.214 54.180 55.300 0.156 0.000 0.873 25 M CB 2.108 34.813 32.600 0.176 0.000 1.727 25 M HN 0.081 nan 8.290 nan 0.000 0.459 26 K N 1.794 122.249 120.400 0.092 0.000 2.207 26 K HA 0.437 4.751 4.320 -0.010 0.000 0.255 26 K C -0.972 175.664 176.600 0.060 0.000 0.941 26 K CA -0.630 55.699 56.287 0.070 0.000 0.825 26 K CB 1.881 34.409 32.500 0.047 0.000 1.119 26 K HN 0.658 nan 8.250 nan 0.000 0.430 27 K N 0.892 121.322 120.400 0.049 0.000 2.504 27 K HA 0.018 4.332 4.320 -0.010 0.000 0.278 27 K C 0.578 177.179 176.600 0.002 0.000 1.025 27 K CA 1.558 57.853 56.287 0.014 0.000 1.093 27 K CB -0.191 32.309 32.500 0.000 0.000 0.873 27 K HN 0.753 nan 8.250 nan 0.000 0.483 28 G N 3.121 111.914 108.800 -0.011 0.000 2.213 28 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.236 28 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.236 28 G C -0.345 174.561 174.900 0.010 0.000 0.991 28 G CA 0.093 45.189 45.100 -0.007 0.000 0.629 28 G HN 0.723 nan 8.290 nan 0.000 0.517 29 D N 0.817 121.232 120.400 0.024 0.000 2.423 29 D HA 0.403 5.036 4.640 -0.010 0.000 0.238 29 D C 0.766 177.088 176.300 0.035 0.000 1.142 29 D CA 0.241 54.262 54.000 0.034 0.000 0.884 29 D CB 0.641 41.471 40.800 0.050 0.000 1.199 29 D HN 0.146 nan 8.370 nan 0.000 0.438 30 I N 3.425 124.015 120.570 0.033 0.000 2.359 30 I HA 0.224 4.388 4.170 -0.010 0.000 0.284 30 I C -0.115 176.026 176.117 0.040 0.000 1.018 30 I CA -0.368 60.953 61.300 0.034 0.000 1.173 30 I CB 0.320 38.335 38.000 0.024 0.000 1.326 30 I HN 0.107 nan 8.210 nan 0.000 0.462 31 L N 4.948 126.203 121.223 0.053 0.000 2.331 31 L HA 0.508 4.842 4.340 -0.010 0.000 0.275 31 L C 0.628 177.527 176.870 0.049 0.000 1.022 31 L CA -0.711 54.163 54.840 0.056 0.000 0.812 31 L CB 1.580 43.686 42.059 0.078 0.000 1.257 31 L HN 0.397 nan 8.230 nan 0.000 0.435 32 T N 3.202 117.777 114.554 0.034 0.000 2.779 32 T HA 0.254 4.598 4.350 -0.010 0.000 0.296 32 T C -0.227 174.485 174.700 0.019 0.000 0.938 32 T CA -0.195 61.916 62.100 0.018 0.000 1.119 32 T CB 0.620 69.491 68.868 0.006 0.000 0.891 32 T HN 0.205 nan 8.240 nan 0.000 0.526 33 L N 5.572 126.799 121.223 0.007 0.000 2.281 33 L HA 0.348 4.682 4.340 -0.010 0.000 0.285 33 L C 0.537 177.375 176.870 -0.052 0.000 1.074 33 L CA 0.102 54.934 54.840 -0.013 0.000 0.817 33 L CB 0.100 42.128 42.059 -0.051 0.000 1.168 33 L HN 0.692 nan 8.230 nan 0.000 0.434 34 L N 3.822 125.014 121.223 -0.050 0.000 2.316 34 L HA 0.290 4.624 4.340 -0.010 0.000 0.207 34 L C 0.383 177.204 176.870 -0.081 0.000 1.070 34 L CA 0.154 54.957 54.840 -0.062 0.000 0.820 34 L CB -0.003 42.020 42.059 -0.059 0.000 0.992 34 L HN 0.689 nan 8.230 nan 0.000 0.466 35 N N -0.528 118.114 118.700 -0.096 0.000 2.578 35 N HA 0.058 4.792 4.740 -0.010 0.000 0.282 35 N C -0.613 174.761 175.510 -0.226 0.000 1.119 35 N CA 0.112 53.097 53.050 -0.109 0.000 0.948 35 N CB 1.754 40.239 38.487 -0.003 0.000 1.546 35 N HN -0.072 nan 8.380 nan 0.000 0.525 36 S N 0.572 116.002 115.700 -0.451 0.000 2.651 36 S HA 0.065 4.529 4.470 -0.010 0.000 0.246 36 S C 1.315 175.680 174.600 -0.392 0.000 1.039 36 S CA 0.139 57.758 58.200 -0.969 0.000 1.013 36 S CB -0.312 61.931 63.200 -1.595 0.000 0.861 36 S HN 0.582 nan 8.310 nan 0.000 0.485 37 T N -0.967 113.516 114.554 -0.119 0.000 2.951 37 T HA 0.021 4.365 4.350 -0.010 0.000 0.268 37 T C 0.745 175.503 174.700 0.098 0.000 1.073 37 T CA 0.336 62.434 62.100 -0.004 0.000 1.134 37 T CB -0.500 68.376 68.868 0.012 0.000 0.884 37 T HN 0.472 nan 8.240 nan 0.000 0.479 38 N N 1.280 120.093 118.700 0.188 0.000 2.499 38 N HA 0.107 4.841 4.740 -0.010 0.000 0.281 38 N C 0.930 176.622 175.510 0.304 0.000 1.098 38 N CA -0.228 52.956 53.050 0.223 0.000 0.979 38 N CB 1.421 40.044 38.487 0.227 0.000 1.121 38 N HN 0.268 nan 8.380 nan 0.000 0.466 39 K N 2.576 123.075 120.400 0.166 0.000 2.147 39 K HA -0.111 4.203 4.320 -0.010 0.000 0.205 39 K C 0.207 176.769 176.600 -0.063 0.000 1.049 39 K CA 1.443 57.787 56.287 0.095 0.000 0.936 39 K CB 0.287 32.804 32.500 0.029 0.000 0.722 39 K HN 0.565 nan 8.250 nan 0.000 0.446 40 D N -1.513 118.823 120.400 -0.107 0.000 2.431 40 D HA 0.016 4.650 4.640 -0.010 0.000 0.227 40 D C -0.352 175.517 176.300 -0.719 0.000 1.030 40 D CA 0.510 54.256 54.000 -0.424 0.000 0.897 40 D CB 0.320 40.888 40.800 -0.387 0.000 1.058 40 D HN 0.109 nan 8.370 nan 0.000 0.500 41 W N 0.515 121.782 121.300 -0.054 0.000 2.538 41 W HA 0.322 4.985 4.660 0.004 0.000 0.322 41 W C -0.722 176.054 176.519 0.430 0.000 1.028 41 W CA -0.958 56.406 57.345 0.031 0.000 1.228 41 W CB 1.153 30.500 29.460 -0.188 0.000 1.356 41 W HN -0.236 nan 8.180 nan 0.000 0.452 42 W N 3.033 124.545 121.300 0.354 0.000 2.551 42 W HA 0.455 5.108 4.660 -0.012 0.000 0.330 42 W C -0.119 176.611 176.519 0.352 0.000 1.063 42 W CA -2.254 55.269 57.345 0.298 0.000 1.222 42 W CB 1.322 30.852 29.460 0.117 0.000 1.349 42 W HN 0.073 nan 8.180 nan 0.000 0.536 43 K N 2.851 123.475 120.400 0.373 0.000 2.248 43 K HA 0.487 4.801 4.320 -0.010 0.000 0.281 43 K C -0.459 176.151 176.600 0.016 0.000 1.054 43 K CA -0.241 56.024 56.287 -0.038 0.000 0.903 43 K CB 0.658 33.020 32.500 -0.231 0.000 1.077 43 K HN 0.363 nan 8.250 nan 0.000 0.474 44 V N 0.140 120.060 119.914 0.010 0.000 3.126 44 V HA 0.571 4.685 4.120 -0.010 0.000 0.314 44 V C -0.985 175.107 176.094 -0.003 0.000 1.138 44 V CA -0.981 61.341 62.300 0.037 0.000 1.034 44 V CB 1.785 33.671 31.823 0.105 0.000 1.075 44 V HN 0.855 nan 8.190 nan 0.000 0.442 45 E N 0.676 120.882 120.200 0.010 0.000 2.176 45 E HA 0.655 4.999 4.350 -0.010 0.000 0.267 45 E C -1.705 174.909 176.600 0.024 0.000 0.893 45 E CA -0.676 55.726 56.400 0.003 0.000 0.761 45 E CB 2.160 31.856 29.700 -0.006 0.000 1.133 45 E HN 0.702 nan 8.360 nan 0.000 0.409 46 V N 4.432 124.362 119.914 0.027 0.000 2.435 46 V HA 0.254 4.368 4.120 -0.010 0.000 0.290 46 V C 0.254 176.364 176.094 0.026 0.000 1.030 46 V CA -0.802 61.520 62.300 0.037 0.000 0.881 46 V CB 1.468 33.322 31.823 0.051 0.000 0.983 46 V HN 0.712 nan 8.190 nan 0.000 0.445 50 Q N 0.191 119.973 119.800 -0.028 0.000 2.337 50 Q HA 0.700 5.033 4.340 -0.010 0.000 0.266 50 Q C -0.326 175.613 176.000 -0.101 0.000 1.023 50 Q CA -0.461 55.303 55.803 -0.065 0.000 0.829 50 Q CB 2.642 31.331 28.738 -0.083 0.000 1.306 50 Q HN 0.418 nan 8.270 nan 0.000 0.449 51 G N 1.039 109.751 108.800 -0.147 0.000 2.488 51 G HA2 0.503 4.456 3.960 -0.010 0.000 0.301 51 G HA3 0.503 4.456 3.960 -0.010 0.000 0.301 51 G C -1.832 172.928 174.900 -0.233 0.000 1.339 51 G CA -0.719 44.262 45.100 -0.199 0.000 0.803 51 G HN 0.347 nan 8.290 nan 0.000 0.482 52 F N -0.024 120.014 119.950 0.146 0.000 2.399 52 F HA 0.705 5.234 4.527 0.004 0.000 0.328 52 F C 0.797 176.809 175.800 0.353 0.000 1.084 52 F CA -0.523 57.631 58.000 0.257 0.000 1.053 52 F CB 2.090 41.230 39.000 0.233 0.000 1.209 52 F HN 0.417 nan 8.300 nan 0.000 0.502 53 V N -0.449 119.812 119.914 0.579 0.000 3.049 53 V HA 0.653 4.767 4.120 -0.010 0.000 0.309 53 V C -3.080 173.009 176.094 -0.009 0.000 1.148 53 V CA -3.110 59.346 62.300 0.260 0.000 0.990 53 V CB 1.945 33.839 31.823 0.119 0.000 1.039 53 V HN 0.434 nan 8.190 nan 0.000 0.430 54 P HA 0.305 nan 4.420 nan 0.000 0.267 54 P C 0.759 177.572 177.300 -0.812 0.000 1.205 54 P CA 0.492 62.964 63.100 -1.048 0.000 0.765 54 P CB 1.257 32.207 31.700 -1.249 0.000 0.828 55 A N 4.606 126.862 122.820 -0.940 0.000 1.978 55 A HA -0.174 4.140 4.320 -0.010 0.000 0.220 55 A C 2.084 179.114 177.584 -0.925 0.000 1.170 55 A CA 2.014 53.304 52.037 -1.245 0.000 0.636 55 A CB -1.439 16.565 19.000 -1.660 0.000 0.810 55 A HN 0.538 nan 8.150 nan 0.000 0.448 56 A N -1.565 120.757 122.820 -0.829 0.000 2.019 56 A HA -0.026 4.288 4.320 -0.010 0.000 0.219 56 A C 1.623 179.025 177.584 -0.305 0.000 1.164 56 A CA 1.227 52.896 52.037 -0.613 0.000 0.644 56 A CB -0.575 17.983 19.000 -0.737 0.000 0.805 56 A HN 0.568 nan 8.150 nan 0.000 0.449 57 Y N -0.746 119.419 120.300 -0.225 0.000 2.461 57 Y HA 0.329 4.871 4.550 -0.014 0.000 0.277 57 Y C 0.630 176.493 175.900 -0.063 0.000 1.182 57 Y CA -0.741 57.337 58.100 -0.036 0.000 1.276 57 Y CB -0.765 37.679 38.460 -0.027 0.000 1.087 57 Y HN 0.202 nan 8.280 nan 0.000 0.519 58 V N -2.028 117.865 119.914 -0.035 0.000 2.962 58 V HA 0.634 4.748 4.120 -0.010 0.000 0.313 58 V C -0.774 175.302 176.094 -0.030 0.000 1.099 58 V CA -1.637 60.657 62.300 -0.009 0.000 0.971 58 V CB 2.767 34.614 31.823 0.040 0.000 1.028 58 V HN -0.011 nan 8.190 nan 0.000 0.430 59 K N 2.411 122.831 120.400 0.034 0.000 2.323 59 K HA 0.483 4.797 4.320 -0.010 0.000 0.259 59 K C -0.472 176.202 176.600 0.124 0.000 0.947 59 K CA -0.669 55.651 56.287 0.054 0.000 0.819 59 K CB 1.735 34.246 32.500 0.019 0.000 1.109 59 K HN 0.892 nan 8.250 nan 0.000 0.429 60 K N 5.396 125.912 120.400 0.193 0.000 2.379 60 K HA 0.153 4.467 4.320 -0.010 0.000 0.284 60 K C -0.458 176.198 176.600 0.094 0.000 1.044 60 K CA -0.307 56.090 56.287 0.184 0.000 0.974 60 K CB 0.427 33.059 32.500 0.220 0.000 0.962 60 K HN 0.560 nan 8.250 nan 0.000 0.474 61 L N 3.136 124.399 121.223 0.066 0.000 2.439 61 L HA 0.160 4.494 4.340 -0.010 0.000 0.261 61 L C 0.661 177.547 176.870 0.028 0.000 1.153 61 L CA -0.910 53.953 54.840 0.039 0.000 0.808 61 L CB 0.545 42.622 42.059 0.030 0.000 1.126 61 L HN 0.688 nan 8.230 nan 0.000 0.460 62 D N 0.000 120.412 120.400 0.019 0.000 6.856 62 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 62 D CA 0.000 54.007 54.000 0.012 0.000 0.868 62 D CB 0.000 40.805 40.800 0.009 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683