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 1qkx_1_A DATA FIRST_RESID 5 DATA SEQUENCE GKELVLALYD YQEKSPREVT MKKGDILTLL NSTNKDWWKV EVADRQGFVP DATA SEQUENCE AAYVKKLD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 5 G C 0.000 174.864 174.900 -0.059 0.000 0.946 5 G CA 0.000 45.053 45.100 -0.077 0.000 0.502 6 K N -0.297 120.069 120.400 -0.057 0.000 2.502 6 K HA 0.176 4.481 4.320 -0.025 0.000 0.211 6 K C 0.916 177.493 176.600 -0.039 0.000 1.259 6 K CA 0.170 56.433 56.287 -0.041 0.000 0.983 6 K CB 0.392 32.871 32.500 -0.034 0.000 1.054 6 K HN 0.721 nan 8.250 nan 0.000 0.572 7 E N 1.392 121.562 120.200 -0.051 0.000 2.392 7 E HA 0.157 4.491 4.350 -0.025 0.000 0.256 7 E C -0.540 176.041 176.600 -0.031 0.000 1.145 7 E CA -0.392 55.982 56.400 -0.043 0.000 0.929 7 E CB 0.904 30.569 29.700 -0.058 0.000 0.998 7 E HN 0.059 nan 8.360 nan 0.000 0.442 8 L N 1.013 122.228 121.223 -0.014 0.000 2.334 8 L HA 0.595 4.920 4.340 -0.025 0.000 0.272 8 L C -0.109 176.775 176.870 0.023 0.000 1.020 8 L CA -1.282 53.560 54.840 0.003 0.000 0.812 8 L CB 1.676 43.738 42.059 0.006 0.000 1.264 8 L HN 0.572 nan 8.230 nan 0.000 0.439 9 V N 0.208 120.149 119.914 0.045 0.000 3.040 9 V HA 0.646 4.751 4.120 -0.025 0.000 0.312 9 V C -1.054 175.077 176.094 0.060 0.000 1.115 9 V CA -0.955 61.392 62.300 0.078 0.000 0.998 9 V CB 2.184 34.098 31.823 0.151 0.000 1.042 9 V HN 0.598 nan 8.190 nan 0.000 0.433 10 L N 3.201 124.456 121.223 0.053 0.000 2.307 10 L HA 0.928 5.253 4.340 -0.025 0.000 0.284 10 L C 0.465 177.349 176.870 0.024 0.000 1.023 10 L CA -0.217 54.639 54.840 0.026 0.000 0.810 10 L CB 1.120 43.180 42.059 0.003 0.000 1.231 10 L HN 1.187 nan 8.230 nan 0.000 0.423 11 A N 5.702 128.536 122.820 0.024 0.000 2.404 11 A HA 0.348 4.653 4.320 -0.025 0.000 0.273 11 A C 0.820 178.370 177.584 -0.057 0.000 1.144 11 A CA -0.226 51.829 52.037 0.030 0.000 0.806 11 A CB -0.105 18.934 19.000 0.065 0.000 1.080 11 A HN 0.984 nan 8.150 nan 0.000 0.509 12 L N 1.603 122.748 121.223 -0.130 0.000 2.341 12 L HA 0.104 4.429 4.340 -0.025 0.000 0.214 12 L C -0.308 176.095 176.870 -0.778 0.000 1.115 12 L CA 0.752 55.318 54.840 -0.456 0.000 0.820 12 L CB -0.319 41.405 42.059 -0.559 0.000 0.944 12 L HN 0.765 nan 8.230 nan 0.000 0.452 13 Y N -2.194 118.079 120.300 -0.044 0.000 2.655 13 Y HA 0.326 4.861 4.550 -0.025 0.000 0.336 13 Y C -0.438 175.465 175.900 0.005 0.000 1.154 13 Y CA -1.822 56.228 58.100 -0.084 0.000 1.055 13 Y CB 0.646 38.941 38.460 -0.275 0.000 1.295 13 Y HN -0.232 nan 8.280 nan 0.000 0.465 14 D N 0.409 120.919 120.400 0.182 0.000 2.344 14 D HA 0.189 4.814 4.640 -0.025 0.000 0.244 14 D C -1.324 175.125 176.300 0.249 0.000 1.134 14 D CA 0.506 54.600 54.000 0.157 0.000 0.930 14 D CB 0.852 41.704 40.800 0.087 0.000 1.175 14 D HN 0.510 nan 8.370 nan 0.000 0.437 15 Y N 0.617 120.992 120.300 0.124 0.000 2.287 15 Y HA 0.111 4.647 4.550 -0.024 0.000 0.321 15 Y C -1.076 174.909 175.900 0.142 0.000 1.173 15 Y CA -0.632 57.569 58.100 0.169 0.000 1.124 15 Y CB 1.080 39.705 38.460 0.275 0.000 1.201 15 Y HN 0.231 nan 8.280 nan 0.000 0.421 16 Q N 5.646 125.165 119.800 -0.468 0.000 2.274 16 Q HA 0.256 4.581 4.340 -0.025 0.000 0.256 16 Q C -0.360 175.377 176.000 -0.438 0.000 0.927 16 Q CA -0.734 54.890 55.803 -0.298 0.000 0.939 16 Q CB 0.899 29.529 28.738 -0.180 0.000 1.201 16 Q HN 0.788 nan 8.270 nan 0.000 0.426 17 E N 2.777 122.918 120.200 -0.098 0.000 2.502 17 E HA -0.104 4.231 4.350 -0.025 0.000 0.261 17 E C -0.429 176.171 176.600 0.001 0.000 0.974 17 E CA 0.122 56.559 56.400 0.062 0.000 0.936 17 E CB 0.646 30.419 29.700 0.121 0.000 0.926 17 E HN 0.365 nan 8.360 nan 0.000 0.459 18 K N 0.948 121.391 120.400 0.071 0.000 2.374 18 K HA 0.118 4.423 4.320 -0.025 0.000 0.202 18 K C -0.566 176.051 176.600 0.030 0.000 1.040 18 K CA 0.245 56.557 56.287 0.042 0.000 1.085 18 K CB 0.971 33.520 32.500 0.082 0.000 0.873 18 K HN 0.636 nan 8.250 nan 0.000 0.539 19 S N -2.397 113.322 115.700 0.031 0.000 2.596 19 S HA 0.450 4.905 4.470 -0.025 0.000 0.270 19 S C -2.484 172.124 174.600 0.014 0.000 1.155 19 S CA -1.197 56.999 58.200 -0.006 0.000 0.827 19 S CB 1.539 64.698 63.200 -0.068 0.000 1.130 19 S HN -0.262 nan 8.310 nan 0.000 0.467 20 P HA -0.052 nan 4.420 nan 0.000 0.216 20 P C 1.068 178.397 177.300 0.047 0.000 1.150 20 P CA 1.042 64.153 63.100 0.020 0.000 0.843 20 P CB 0.102 31.804 31.700 0.005 0.000 0.787 21 R N -0.462 120.064 120.500 0.043 0.000 2.310 21 R HA 0.151 4.476 4.340 -0.025 0.000 0.202 21 R C 0.762 177.198 176.300 0.227 0.000 0.933 21 R CA 0.395 56.571 56.100 0.128 0.000 1.054 21 R CB -0.363 29.988 30.300 0.084 0.000 0.985 21 R HN 0.469 nan 8.270 nan 0.000 0.489 22 E N -0.026 120.276 120.200 0.169 0.000 2.280 22 E HA 0.350 4.685 4.350 -0.025 0.000 0.261 22 E C -0.813 175.922 176.600 0.225 0.000 1.088 22 E CA -0.566 55.990 56.400 0.261 0.000 0.915 22 E CB 1.899 31.781 29.700 0.304 0.000 1.141 22 E HN -0.245 nan 8.360 nan 0.000 0.433 23 V N 0.455 120.533 119.914 0.272 0.000 3.007 23 V HA 0.323 4.428 4.120 -0.025 0.000 0.311 23 V C -0.943 175.308 176.094 0.262 0.000 1.120 23 V CA -0.401 62.021 62.300 0.203 0.000 0.980 23 V CB 2.489 34.396 31.823 0.140 0.000 1.033 23 V HN 0.679 nan 8.190 nan 0.000 0.429 24 T N 7.603 122.266 114.554 0.181 0.000 2.882 24 T HA 0.675 5.010 4.350 -0.025 0.000 0.287 24 T C -0.213 174.589 174.700 0.169 0.000 0.992 24 T CA -0.194 62.010 62.100 0.174 0.000 1.076 24 T CB 0.808 69.730 68.868 0.089 0.000 0.961 24 T HN 0.807 nan 8.240 nan 0.000 0.490 25 M N 0.879 120.599 119.600 0.199 0.000 2.618 25 M HA 0.740 5.205 4.480 -0.025 0.000 0.281 25 M C -1.522 174.862 176.300 0.140 0.000 1.267 25 M CA -1.249 54.147 55.300 0.160 0.000 0.845 25 M CB 2.102 34.810 32.600 0.180 0.000 1.732 25 M HN 0.054 nan 8.290 nan 0.000 0.461 26 K N 1.635 122.094 120.400 0.099 0.000 2.259 26 K HA 0.454 4.759 4.320 -0.025 0.000 0.249 26 K C -1.241 175.396 176.600 0.061 0.000 0.942 26 K CA -0.739 55.593 56.287 0.075 0.000 0.816 26 K CB 2.424 34.954 32.500 0.049 0.000 1.155 26 K HN 0.792 nan 8.250 nan 0.000 0.428 27 K N 0.090 120.518 120.400 0.046 0.000 2.524 27 K HA 0.042 4.346 4.320 -0.025 0.000 0.279 27 K C 0.778 177.375 176.600 -0.005 0.000 0.993 27 K CA 1.611 57.900 56.287 0.003 0.000 1.030 27 K CB -0.036 32.453 32.500 -0.019 0.000 0.891 27 K HN 0.766 nan 8.250 nan 0.000 0.488 28 G N 2.871 111.660 108.800 -0.019 0.000 2.234 28 G HA2 -0.217 3.728 3.960 -0.025 0.000 0.235 28 G HA3 -0.217 3.728 3.960 -0.025 0.000 0.235 28 G C -0.352 174.550 174.900 0.004 0.000 0.997 28 G CA 0.114 45.207 45.100 -0.013 0.000 0.623 28 G HN 0.724 nan 8.290 nan 0.000 0.514 29 D N 0.968 121.380 120.400 0.019 0.000 2.423 29 D HA 0.410 5.035 4.640 -0.025 0.000 0.238 29 D C 0.734 177.051 176.300 0.027 0.000 1.142 29 D CA 0.209 54.226 54.000 0.028 0.000 0.884 29 D CB 0.622 41.450 40.800 0.046 0.000 1.199 29 D HN 0.140 nan 8.370 nan 0.000 0.438 30 I N 3.220 123.805 120.570 0.025 0.000 2.330 30 I HA 0.257 4.412 4.170 -0.025 0.000 0.289 30 I C 0.032 176.166 176.117 0.029 0.000 1.001 30 I CA -0.375 60.939 61.300 0.024 0.000 1.193 30 I CB 0.367 38.376 38.000 0.015 0.000 1.345 30 I HN 0.125 nan 8.210 nan 0.000 0.461 31 L N 4.873 126.118 121.223 0.037 0.000 2.319 31 L HA 0.590 4.915 4.340 -0.025 0.000 0.267 31 L C 0.311 177.196 176.870 0.025 0.000 1.011 31 L CA -0.785 54.077 54.840 0.037 0.000 0.818 31 L CB 1.838 43.931 42.059 0.057 0.000 1.316 31 L HN 0.377 nan 8.230 nan 0.000 0.432 32 T N 2.722 117.283 114.554 0.012 0.000 2.728 32 T HA 0.295 4.630 4.350 -0.025 0.000 0.296 32 T C -0.227 174.462 174.700 -0.018 0.000 0.940 32 T CA -0.315 61.781 62.100 -0.007 0.000 1.013 32 T CB 0.867 69.727 68.868 -0.014 0.000 0.912 32 T HN 0.228 nan 8.240 nan 0.000 0.484 33 L N 5.654 126.857 121.223 -0.033 0.000 2.456 33 L HA 0.242 4.567 4.340 -0.025 0.000 0.277 33 L C 0.692 177.500 176.870 -0.104 0.000 1.124 33 L CA 0.260 55.057 54.840 -0.071 0.000 0.880 33 L CB -0.361 41.619 42.059 -0.133 0.000 1.192 33 L HN 0.713 nan 8.230 nan 0.000 0.463 34 L N 3.923 125.082 121.223 -0.106 0.000 2.202 34 L HA 0.212 4.537 4.340 -0.025 0.000 0.205 34 L C 0.598 177.394 176.870 -0.123 0.000 1.083 34 L CA 0.267 55.041 54.840 -0.110 0.000 0.790 34 L CB -0.066 41.923 42.059 -0.117 0.000 0.942 34 L HN 0.704 nan 8.230 nan 0.000 0.452 35 N N -0.669 117.942 118.700 -0.149 0.000 2.578 35 N HA 0.056 4.781 4.740 -0.025 0.000 0.282 35 N C -0.600 174.794 175.510 -0.194 0.000 1.119 35 N CA 0.138 53.113 53.050 -0.125 0.000 0.948 35 N CB 1.761 40.233 38.487 -0.026 0.000 1.546 35 N HN -0.068 nan 8.380 nan 0.000 0.525 36 S N 0.585 116.057 115.700 -0.380 0.000 2.651 36 S HA 0.053 4.508 4.470 -0.025 0.000 0.246 36 S C 1.361 175.835 174.600 -0.210 0.000 1.039 36 S CA 0.159 57.900 58.200 -0.764 0.000 1.013 36 S CB -0.306 61.962 63.200 -1.553 0.000 0.861 36 S HN 0.580 nan 8.310 nan 0.000 0.485 37 T N -0.830 113.713 114.554 -0.019 0.000 2.915 37 T HA -0.009 4.326 4.350 -0.025 0.000 0.269 37 T C 0.761 175.552 174.700 0.152 0.000 1.071 37 T CA 0.478 62.612 62.100 0.057 0.000 1.132 37 T CB -0.539 68.362 68.868 0.055 0.000 0.878 37 T HN 0.466 nan 8.240 nan 0.000 0.479 38 N N 1.383 120.236 118.700 0.255 0.000 2.472 38 N HA 0.110 4.835 4.740 -0.025 0.000 0.277 38 N C 0.915 176.639 175.510 0.358 0.000 1.081 38 N CA -0.201 53.017 53.050 0.281 0.000 0.973 38 N CB 1.495 40.167 38.487 0.308 0.000 1.105 38 N HN 0.334 nan 8.380 nan 0.000 0.470 39 K N 3.004 123.534 120.400 0.216 0.000 2.148 39 K HA -0.094 4.211 4.320 -0.025 0.000 0.204 39 K C 0.261 176.845 176.600 -0.026 0.000 1.050 39 K CA 1.407 57.779 56.287 0.143 0.000 0.942 39 K CB 0.272 32.816 32.500 0.073 0.000 0.724 39 K HN 0.574 nan 8.250 nan 0.000 0.446 40 D N -1.365 119.016 120.400 -0.031 0.000 2.379 40 D HA -0.001 4.624 4.640 -0.025 0.000 0.218 40 D C -0.327 175.621 176.300 -0.587 0.000 1.006 40 D CA 0.545 54.372 54.000 -0.289 0.000 0.893 40 D CB 0.337 41.052 40.800 -0.141 0.000 1.019 40 D HN 0.124 nan 8.370 nan 0.000 0.503 41 W N 0.565 121.845 121.300 -0.035 0.000 2.619 41 W HA 0.300 4.943 4.660 -0.029 0.000 0.327 41 W C -0.866 175.939 176.519 0.476 0.000 1.027 41 W CA -0.915 56.484 57.345 0.089 0.000 1.233 41 W CB 1.006 30.496 29.460 0.050 0.000 1.370 41 W HN -0.209 nan 8.180 nan 0.000 0.453 42 W N 3.395 124.882 121.300 0.312 0.000 2.520 42 W HA 0.445 5.103 4.660 -0.003 0.000 0.323 42 W C 0.081 176.630 176.519 0.049 0.000 1.062 42 W CA -2.210 55.246 57.345 0.185 0.000 1.215 42 W CB 1.238 30.722 29.460 0.039 0.000 1.340 42 W HN 0.089 nan 8.180 nan 0.000 0.516 43 K N 3.058 123.436 120.400 -0.036 0.000 2.258 43 K HA 0.453 4.758 4.320 -0.025 0.000 0.284 43 K C -0.373 176.115 176.600 -0.187 0.000 1.051 43 K CA -0.154 55.802 56.287 -0.551 0.000 0.923 43 K CB 0.655 32.653 32.500 -0.838 0.000 1.046 43 K HN 0.378 nan 8.250 nan 0.000 0.474 44 V N 0.152 119.990 119.914 -0.128 0.000 3.141 44 V HA 0.563 4.668 4.120 -0.025 0.000 0.312 44 V C -1.112 174.959 176.094 -0.038 0.000 1.157 44 V CA -1.006 61.273 62.300 -0.034 0.000 1.041 44 V CB 1.800 33.653 31.823 0.050 0.000 1.071 44 V HN 0.865 nan 8.190 nan 0.000 0.441 45 E N 0.656 120.849 120.200 -0.012 0.000 2.185 45 E HA 0.648 4.983 4.350 -0.025 0.000 0.261 45 E C -1.776 174.835 176.600 0.018 0.000 0.879 45 E CA -0.663 55.735 56.400 -0.004 0.000 0.756 45 E CB 2.104 31.795 29.700 -0.014 0.000 1.152 45 E HN 0.719 nan 8.360 nan 0.000 0.416 46 V N 4.279 124.211 119.914 0.030 0.000 2.357 46 V HA 0.596 4.701 4.120 -0.025 0.000 0.284 46 V C 0.945 177.058 176.094 0.032 0.000 1.018 46 V CA 0.261 62.586 62.300 0.041 0.000 0.841 46 V CB -0.074 31.786 31.823 0.062 0.000 0.991 46 V HN 1.083 nan 8.190 nan 0.000 0.437 47 A N 4.771 127.606 122.820 0.026 0.000 5.295 47 A HA -0.319 3.986 4.320 -0.025 0.000 0.313 47 A C 1.009 178.603 177.584 0.016 0.000 1.912 47 A CA 1.636 53.685 52.037 0.020 0.000 0.714 47 A CB -1.615 17.399 19.000 0.023 0.000 1.319 47 A HN 0.918 nan 8.150 nan 0.000 0.375 48 D N 0.779 121.188 120.400 0.016 0.000 2.755 48 D HA 0.443 5.068 4.640 -0.025 0.000 0.257 48 D C 0.241 176.550 176.300 0.014 0.000 1.291 48 D CA 0.044 54.051 54.000 0.012 0.000 0.836 48 D CB -0.187 40.619 40.800 0.010 0.000 1.059 48 D HN 0.477 nan 8.370 nan 0.000 0.486 49 R N 0.036 120.548 120.500 0.019 0.000 2.740 49 R HA 0.564 4.889 4.340 -0.025 0.000 0.282 49 R C -0.440 175.871 176.300 0.018 0.000 0.969 49 R CA -0.692 55.422 56.100 0.023 0.000 0.918 49 R CB 2.105 32.427 30.300 0.036 0.000 1.175 49 R HN 0.058 nan 8.270 nan 0.000 0.464 50 Q N 0.219 120.026 119.800 0.012 0.000 2.413 50 Q HA 0.760 5.085 4.340 -0.025 0.000 0.276 50 Q C -0.546 175.449 176.000 -0.009 0.000 1.099 50 Q CA -1.065 54.730 55.803 -0.014 0.000 0.814 50 Q CB 2.923 31.640 28.738 -0.035 0.000 1.379 50 Q HN 0.833 nan 8.270 nan 0.000 0.436 51 G N 0.406 109.170 108.800 -0.060 0.000 2.315 51 G HA2 0.356 4.301 3.960 -0.025 0.000 0.294 51 G HA3 0.356 4.301 3.960 -0.025 0.000 0.294 51 G C -1.990 172.840 174.900 -0.116 0.000 1.300 51 G CA -0.892 44.192 45.100 -0.027 0.000 0.843 51 G HN 0.317 nan 8.290 nan 0.000 0.527 52 F N 0.206 120.251 119.950 0.158 0.000 2.397 52 F HA 0.695 5.211 4.527 -0.019 0.000 0.331 52 F C 0.907 176.910 175.800 0.339 0.000 1.090 52 F CA -0.309 57.842 58.000 0.250 0.000 1.065 52 F CB 2.076 41.217 39.000 0.234 0.000 1.184 52 F HN 0.473 nan 8.300 nan 0.000 0.499 53 V N 0.071 120.259 119.914 0.457 0.000 3.078 53 V HA 0.662 4.767 4.120 -0.025 0.000 0.311 53 V C -3.044 172.859 176.094 -0.318 0.000 1.138 53 V CA -3.229 59.118 62.300 0.079 0.000 1.007 53 V CB 1.931 33.748 31.823 -0.011 0.000 1.045 53 V HN 0.416 nan 8.190 nan 0.000 0.432 54 P HA 0.258 nan 4.420 nan 0.000 0.267 54 P C 0.775 177.476 177.300 -0.997 0.000 1.209 54 P CA 0.682 62.880 63.100 -1.503 0.000 0.763 54 P CB 1.140 31.605 31.700 -2.059 0.000 0.816 55 A N 4.874 127.086 122.820 -1.013 0.000 1.940 55 A HA -0.201 4.104 4.320 -0.025 0.000 0.219 55 A C 2.027 179.037 177.584 -0.957 0.000 1.176 55 A CA 2.128 53.385 52.037 -1.301 0.000 0.631 55 A CB -1.461 16.492 19.000 -1.746 0.000 0.814 55 A HN 0.538 nan 8.150 nan 0.000 0.446 56 A N -2.087 120.318 122.820 -0.691 0.000 2.209 56 A HA 0.107 4.412 4.320 -0.025 0.000 0.212 56 A C 1.519 179.125 177.584 0.037 0.000 1.158 56 A CA 0.775 52.619 52.037 -0.322 0.000 0.742 56 A CB -0.484 18.382 19.000 -0.223 0.000 0.790 56 A HN 0.553 nan 8.150 nan 0.000 0.472 57 Y N -0.684 119.486 120.300 -0.218 0.000 2.466 57 Y HA 0.261 4.796 4.550 -0.026 0.000 0.272 57 Y C 0.811 176.692 175.900 -0.032 0.000 1.169 57 Y CA -0.613 57.487 58.100 0.000 0.000 1.285 57 Y CB -0.779 37.672 38.460 -0.014 0.000 1.078 57 Y HN 0.220 nan 8.280 nan 0.000 0.523 58 V N -1.814 118.121 119.914 0.035 0.000 3.001 58 V HA 0.663 4.768 4.120 -0.025 0.000 0.314 58 V C -0.704 175.421 176.094 0.051 0.000 1.099 58 V CA -1.472 60.860 62.300 0.053 0.000 0.989 58 V CB 2.951 34.846 31.823 0.119 0.000 1.040 58 V HN -0.040 nan 8.190 nan 0.000 0.434 59 K N 2.011 122.459 120.400 0.080 0.000 2.426 59 K HA 0.494 4.799 4.320 -0.025 0.000 0.254 59 K C -0.487 176.185 176.600 0.120 0.000 0.936 59 K CA -0.696 55.644 56.287 0.089 0.000 0.801 59 K CB 1.768 34.285 32.500 0.029 0.000 1.139 59 K HN 0.854 nan 8.250 nan 0.000 0.424 60 K N 3.809 124.306 120.400 0.162 0.000 2.489 60 K HA 0.019 4.324 4.320 -0.025 0.000 0.278 60 K C 0.919 177.554 176.600 0.058 0.000 1.000 60 K CA 0.083 56.436 56.287 0.110 0.000 1.012 60 K CB 0.585 33.142 32.500 0.094 0.000 0.903 60 K HN 0.578 nan 8.250 nan 0.000 0.485 61 L N 1.621 122.866 121.223 0.036 0.000 2.418 61 L HA -0.045 4.280 4.340 -0.025 0.000 0.218 61 L C 0.635 177.513 176.870 0.014 0.000 1.125 61 L CA 0.698 55.551 54.840 0.021 0.000 0.835 61 L CB -0.144 41.923 42.059 0.014 0.000 0.953 61 L HN 0.641 nan 8.230 nan 0.000 0.454 62 D N 0.000 120.407 120.400 0.012 0.000 6.856 62 D HA 0.000 4.625 4.640 -0.025 0.000 0.175 62 D CA 0.000 54.003 54.000 0.005 0.000 0.868 62 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683