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 3m0r_1_A DATA FIRST_RESID 5 DATA SEQUENCE GKELVLALYD YQEKSPDEVT MKKGDILTLL NSTNKDWWKV EVNDRQGFVP 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 -0.024 0.000 0.244 5 G C 0.000 174.888 174.900 -0.020 0.000 0.946 5 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 6 K N 0.621 121.010 120.400 -0.017 0.000 2.234 6 K HA 0.401 4.706 4.320 -0.024 0.000 0.251 6 K C -0.830 175.756 176.600 -0.024 0.000 1.011 6 K CA 0.190 56.466 56.287 -0.019 0.000 0.889 6 K CB 0.875 33.367 32.500 -0.013 0.000 1.011 6 K HN 0.094 nan 8.250 nan 0.000 0.505 7 E N 1.556 121.738 120.200 -0.029 0.000 2.316 7 E HA 0.279 4.614 4.350 -0.024 0.000 0.254 7 E C -1.080 175.508 176.600 -0.021 0.000 0.902 7 E CA -0.426 55.952 56.400 -0.036 0.000 0.801 7 E CB 1.425 31.084 29.700 -0.068 0.000 1.270 7 E HN 0.395 nan 8.360 nan 0.000 0.414 8 L N 2.645 123.867 121.223 -0.003 0.000 2.334 8 L HA 0.706 5.032 4.340 -0.024 0.000 0.273 8 L C -0.164 176.730 176.870 0.039 0.000 1.013 8 L CA -1.286 53.564 54.840 0.016 0.000 0.816 8 L CB 1.664 43.732 42.059 0.015 0.000 1.278 8 L HN 0.293 nan 8.230 nan 0.000 0.431 9 V N 0.401 120.352 119.914 0.063 0.000 2.962 9 V HA 0.619 4.724 4.120 -0.024 0.000 0.313 9 V C -1.029 175.110 176.094 0.074 0.000 1.099 9 V CA -0.961 61.398 62.300 0.098 0.000 0.971 9 V CB 2.202 34.134 31.823 0.181 0.000 1.028 9 V HN 0.575 nan 8.190 nan 0.000 0.430 10 L N 3.507 124.769 121.223 0.065 0.000 2.295 10 L HA 0.893 5.218 4.340 -0.024 0.000 0.285 10 L C 0.551 177.441 176.870 0.034 0.000 1.035 10 L CA -0.186 54.675 54.840 0.036 0.000 0.806 10 L CB 0.998 43.064 42.059 0.012 0.000 1.214 10 L HN 1.159 nan 8.230 nan 0.000 0.426 11 A N 5.883 128.722 122.820 0.031 0.000 2.451 11 A HA 0.337 4.642 4.320 -0.024 0.000 0.266 11 A C 0.827 178.379 177.584 -0.055 0.000 1.119 11 A CA -0.189 51.869 52.037 0.035 0.000 0.786 11 A CB -0.144 18.894 19.000 0.063 0.000 1.061 11 A HN 0.970 nan 8.150 nan 0.000 0.503 12 L N 1.651 122.803 121.223 -0.118 0.000 2.375 12 L HA 0.116 4.441 4.340 -0.024 0.000 0.215 12 L C -0.350 176.027 176.870 -0.822 0.000 1.108 12 L CA 0.699 55.282 54.840 -0.429 0.000 0.830 12 L CB -0.298 41.488 42.059 -0.456 0.000 0.959 12 L HN 0.745 nan 8.230 nan 0.000 0.457 13 Y N -1.841 118.431 120.300 -0.046 0.000 2.588 13 Y HA 0.311 4.846 4.550 -0.025 0.000 0.343 13 Y C -0.338 175.567 175.900 0.008 0.000 1.065 13 Y CA -1.912 56.134 58.100 -0.090 0.000 1.038 13 Y CB 0.739 39.013 38.460 -0.310 0.000 1.297 13 Y HN -0.202 nan 8.280 nan 0.000 0.467 14 D N 0.880 121.385 120.400 0.175 0.000 2.423 14 D HA 0.074 4.700 4.640 -0.024 0.000 0.238 14 D C -1.183 175.276 176.300 0.265 0.000 1.142 14 D CA 0.878 54.975 54.000 0.163 0.000 0.884 14 D CB 0.483 41.339 40.800 0.093 0.000 1.199 14 D HN 0.489 nan 8.370 nan 0.000 0.438 15 Y N 0.696 121.082 120.300 0.142 0.000 2.362 15 Y HA 0.171 4.707 4.550 -0.023 0.000 0.326 15 Y C -1.016 174.971 175.900 0.144 0.000 1.083 15 Y CA -0.756 57.453 58.100 0.182 0.000 1.073 15 Y CB 1.316 39.940 38.460 0.274 0.000 1.211 15 Y HN 0.247 nan 8.280 nan 0.000 0.433 16 Q N 5.640 125.110 119.800 -0.549 0.000 2.278 16 Q HA 0.264 4.590 4.340 -0.024 0.000 0.257 16 Q C -0.463 175.224 176.000 -0.521 0.000 0.928 16 Q CA -0.798 54.784 55.803 -0.369 0.000 0.932 16 Q CB 0.944 29.558 28.738 -0.206 0.000 1.221 16 Q HN 0.784 nan 8.270 nan 0.000 0.434 17 E N 3.231 123.342 120.200 -0.148 0.000 2.452 17 E HA -0.085 4.250 4.350 -0.024 0.000 0.261 17 E C -0.633 175.957 176.600 -0.018 0.000 0.987 17 E CA 0.400 56.818 56.400 0.029 0.000 0.926 17 E CB 0.643 30.407 29.700 0.106 0.000 0.934 17 E HN 0.540 nan 8.360 nan 0.000 0.452 18 K N 1.215 121.651 120.400 0.061 0.000 2.501 18 K HA 0.127 4.432 4.320 -0.024 0.000 0.204 18 K C -0.630 175.992 176.600 0.036 0.000 1.067 18 K CA 0.012 56.322 56.287 0.038 0.000 1.060 18 K CB 0.998 33.531 32.500 0.055 0.000 0.873 18 K HN 0.652 nan 8.250 nan 0.000 0.540 19 S N -1.478 114.249 115.700 0.044 0.000 2.588 19 S HA 0.334 4.789 4.470 -0.024 0.000 0.269 19 S C -2.704 171.916 174.600 0.033 0.000 1.157 19 S CA -1.124 57.084 58.200 0.013 0.000 0.824 19 S CB 1.696 64.874 63.200 -0.037 0.000 1.126 19 S HN -0.274 nan 8.310 nan 0.000 0.464 20 P HA -0.068 nan 4.420 nan 0.000 0.219 20 P C 0.612 177.947 177.300 0.059 0.000 1.146 20 P CA 1.573 64.694 63.100 0.033 0.000 0.808 20 P CB -0.165 31.547 31.700 0.020 0.000 0.779 21 D N -1.653 118.791 120.400 0.074 0.000 2.339 21 D HA -0.010 4.615 4.640 -0.024 0.000 0.217 21 D C 0.375 176.812 176.300 0.229 0.000 1.050 21 D CA 0.189 54.281 54.000 0.152 0.000 0.856 21 D CB -0.384 40.536 40.800 0.201 0.000 0.922 21 D HN 0.199 nan 8.370 nan 0.000 0.518 22 E N -0.505 119.804 120.200 0.181 0.000 2.267 22 E HA 0.525 4.860 4.350 -0.024 0.000 0.258 22 E C -0.977 175.748 176.600 0.208 0.000 1.074 22 E CA -1.066 55.490 56.400 0.260 0.000 0.915 22 E CB 2.667 32.556 29.700 0.315 0.000 1.186 22 E HN -0.078 nan 8.360 nan 0.000 0.439 23 V N 0.325 120.396 119.914 0.261 0.000 3.007 23 V HA 0.348 4.453 4.120 -0.024 0.000 0.311 23 V C -1.025 175.227 176.094 0.263 0.000 1.120 23 V CA -0.399 62.018 62.300 0.196 0.000 0.980 23 V CB 2.530 34.431 31.823 0.130 0.000 1.033 23 V HN 0.690 nan 8.190 nan 0.000 0.429 24 T N 7.264 121.922 114.554 0.174 0.000 2.882 24 T HA 0.649 4.985 4.350 -0.024 0.000 0.287 24 T C -0.215 174.584 174.700 0.164 0.000 0.992 24 T CA -0.233 61.965 62.100 0.164 0.000 1.076 24 T CB 0.824 69.739 68.868 0.079 0.000 0.961 24 T HN 0.805 nan 8.240 nan 0.000 0.490 25 M N 0.875 120.594 119.600 0.197 0.000 2.593 25 M HA 0.744 5.210 4.480 -0.024 0.000 0.290 25 M C -1.458 174.923 176.300 0.134 0.000 1.244 25 M CA -1.245 54.150 55.300 0.158 0.000 0.857 25 M CB 2.070 34.778 32.600 0.179 0.000 1.738 25 M HN 0.048 nan 8.290 nan 0.000 0.461 26 K N 1.906 122.363 120.400 0.094 0.000 2.207 26 K HA 0.426 4.732 4.320 -0.024 0.000 0.255 26 K C -1.015 175.619 176.600 0.057 0.000 0.941 26 K CA -0.654 55.675 56.287 0.070 0.000 0.825 26 K CB 2.149 34.676 32.500 0.045 0.000 1.119 26 K HN 0.768 nan 8.250 nan 0.000 0.430 27 K N 0.240 120.664 120.400 0.041 0.000 2.550 27 K HA -0.041 4.265 4.320 -0.024 0.000 0.280 27 K C 0.770 177.364 176.600 -0.011 0.000 0.987 27 K CA 1.683 57.966 56.287 -0.006 0.000 1.048 27 K CB -0.065 32.413 32.500 -0.036 0.000 0.879 27 K HN 0.788 nan 8.250 nan 0.000 0.491 28 G N 2.934 111.720 108.800 -0.024 0.000 2.217 28 G HA2 -0.220 3.726 3.960 -0.024 0.000 0.246 28 G HA3 -0.220 3.726 3.960 -0.024 0.000 0.246 28 G C -0.281 174.622 174.900 0.004 0.000 0.990 28 G CA 0.189 45.279 45.100 -0.016 0.000 0.627 28 G HN 0.733 nan 8.290 nan 0.000 0.522 29 D N 0.843 121.254 120.400 0.019 0.000 2.423 29 D HA 0.394 5.019 4.640 -0.024 0.000 0.238 29 D C 0.823 177.142 176.300 0.031 0.000 1.142 29 D CA 0.189 54.206 54.000 0.030 0.000 0.884 29 D CB 0.599 41.427 40.800 0.047 0.000 1.199 29 D HN 0.144 nan 8.370 nan 0.000 0.438 30 I N 3.052 123.639 120.570 0.029 0.000 2.328 30 I HA 0.234 4.390 4.170 -0.024 0.000 0.287 30 I C 0.065 176.204 176.117 0.036 0.000 1.012 30 I CA -0.369 60.948 61.300 0.030 0.000 1.195 30 I CB 0.295 38.307 38.000 0.020 0.000 1.350 30 I HN 0.104 nan 8.210 nan 0.000 0.464 31 L N 5.066 126.317 121.223 0.047 0.000 2.334 31 L HA 0.532 4.857 4.340 -0.024 0.000 0.272 31 L C 0.548 177.441 176.870 0.038 0.000 1.020 31 L CA -0.674 54.196 54.840 0.049 0.000 0.812 31 L CB 1.673 43.776 42.059 0.073 0.000 1.264 31 L HN 0.415 nan 8.230 nan 0.000 0.439 32 T N 2.887 117.456 114.554 0.024 0.000 2.780 32 T HA 0.323 4.658 4.350 -0.024 0.000 0.294 32 T C -0.309 174.392 174.700 0.001 0.000 0.949 32 T CA -0.277 61.828 62.100 0.007 0.000 1.074 32 T CB 0.943 69.809 68.868 -0.004 0.000 0.910 32 T HN 0.207 nan 8.240 nan 0.000 0.501 33 L N 5.362 126.576 121.223 -0.015 0.000 2.281 33 L HA 0.364 4.689 4.340 -0.024 0.000 0.285 33 L C 0.442 177.263 176.870 -0.081 0.000 1.074 33 L CA 0.178 54.991 54.840 -0.045 0.000 0.817 33 L CB 0.076 42.078 42.059 -0.095 0.000 1.168 33 L HN 0.707 nan 8.230 nan 0.000 0.434 34 L N 3.794 124.966 121.223 -0.085 0.000 2.316 34 L HA 0.307 4.632 4.340 -0.024 0.000 0.207 34 L C 0.397 177.203 176.870 -0.108 0.000 1.070 34 L CA 0.117 54.902 54.840 -0.092 0.000 0.820 34 L CB 0.044 42.045 42.059 -0.097 0.000 0.992 34 L HN 0.681 nan 8.230 nan 0.000 0.466 35 N N -0.497 118.128 118.700 -0.124 0.000 2.503 35 N HA 0.077 4.802 4.740 -0.024 0.000 0.287 35 N C -0.610 174.791 175.510 -0.182 0.000 1.096 35 N CA 0.147 53.133 53.050 -0.107 0.000 0.936 35 N CB 1.841 40.323 38.487 -0.008 0.000 1.570 35 N HN -0.056 nan 8.380 nan 0.000 0.504 36 S N 0.581 116.059 115.700 -0.370 0.000 2.741 36 S HA 0.050 4.505 4.470 -0.024 0.000 0.247 36 S C 1.307 175.764 174.600 -0.239 0.000 1.050 36 S CA 0.143 57.867 58.200 -0.794 0.000 1.025 36 S CB -0.336 61.969 63.200 -1.491 0.000 0.897 36 S HN 0.578 nan 8.310 nan 0.000 0.508 37 T N -0.868 113.666 114.554 -0.033 0.000 2.995 37 T HA 0.030 4.365 4.350 -0.024 0.000 0.269 37 T C 0.607 175.389 174.700 0.138 0.000 1.091 37 T CA 0.602 62.730 62.100 0.047 0.000 1.128 37 T CB -0.672 68.224 68.868 0.046 0.000 0.891 37 T HN 0.476 nan 8.240 nan 0.000 0.492 38 N N 1.437 120.278 118.700 0.236 0.000 2.499 38 N HA 0.250 4.976 4.740 -0.024 0.000 0.281 38 N C 1.043 176.760 175.510 0.345 0.000 1.098 38 N CA -0.723 52.481 53.050 0.257 0.000 0.979 38 N CB 1.111 39.758 38.487 0.266 0.000 1.121 38 N HN 0.395 nan 8.380 nan 0.000 0.466 39 K N 1.353 121.876 120.400 0.205 0.000 2.365 39 K HA 0.038 4.343 4.320 -0.024 0.000 0.197 39 K C -0.158 176.417 176.600 -0.041 0.000 1.042 39 K CA 0.940 57.320 56.287 0.154 0.000 0.987 39 K CB 0.395 32.944 32.500 0.082 0.000 0.779 39 K HN 0.492 nan 8.250 nan 0.000 0.484 40 D N -0.413 119.954 120.400 -0.054 0.000 2.379 40 D HA 0.051 4.676 4.640 -0.024 0.000 0.218 40 D C -0.479 175.446 176.300 -0.625 0.000 1.006 40 D CA 0.560 54.367 54.000 -0.322 0.000 0.893 40 D CB 0.353 41.063 40.800 -0.149 0.000 1.019 40 D HN 0.152 nan 8.370 nan 0.000 0.503 41 W N 0.337 121.591 121.300 -0.077 0.000 2.781 41 W HA 0.308 4.952 4.660 -0.028 0.000 0.333 41 W C -0.933 175.844 176.519 0.431 0.000 1.047 41 W CA -0.898 56.459 57.345 0.020 0.000 1.236 41 W CB 1.131 30.539 29.460 -0.086 0.000 1.394 41 W HN -0.236 nan 8.180 nan 0.000 0.466 42 W N 3.250 124.759 121.300 0.348 0.000 2.573 42 W HA 0.465 5.124 4.660 -0.001 0.000 0.326 42 W C -0.039 176.613 176.519 0.223 0.000 1.049 42 W CA -2.234 55.267 57.345 0.261 0.000 1.220 42 W CB 1.393 30.904 29.460 0.085 0.000 1.373 42 W HN 0.074 nan 8.180 nan 0.000 0.507 43 K N 2.845 123.351 120.400 0.177 0.000 2.258 43 K HA 0.471 4.777 4.320 -0.024 0.000 0.284 43 K C -0.427 176.116 176.600 -0.094 0.000 1.051 43 K CA -0.168 55.931 56.287 -0.313 0.000 0.923 43 K CB 0.705 32.814 32.500 -0.650 0.000 1.046 43 K HN 0.376 nan 8.250 nan 0.000 0.474 44 V N 0.159 120.031 119.914 -0.070 0.000 3.130 44 V HA 0.554 4.659 4.120 -0.024 0.000 0.310 44 V C -1.146 174.938 176.094 -0.017 0.000 1.158 44 V CA -1.019 61.283 62.300 0.003 0.000 1.029 44 V CB 1.805 33.679 31.823 0.085 0.000 1.057 44 V HN 0.874 nan 8.190 nan 0.000 0.436 45 E N 0.912 121.112 120.200 0.001 0.000 2.176 45 E HA 0.673 5.009 4.350 -0.024 0.000 0.267 45 E C -1.693 174.921 176.600 0.023 0.000 0.893 45 E CA -0.758 55.643 56.400 0.003 0.000 0.761 45 E CB 2.201 31.895 29.700 -0.009 0.000 1.133 45 E HN 0.716 nan 8.360 nan 0.000 0.409 46 V N 5.888 125.821 119.914 0.031 0.000 2.266 46 V HA 0.248 4.354 4.120 -0.024 0.000 0.266 46 V C 0.229 176.341 176.094 0.031 0.000 1.036 46 V CA -0.479 61.846 62.300 0.042 0.000 0.828 46 V CB -0.415 31.446 31.823 0.064 0.000 1.081 46 V HN 1.024 nan 8.190 nan 0.000 0.449 47 N N 2.285 120.999 118.700 0.023 0.000 1.742 47 N HA -0.261 4.465 4.740 -0.024 0.000 0.162 47 N C 0.294 175.812 175.510 0.013 0.000 0.678 47 N CA 1.830 54.891 53.050 0.017 0.000 1.210 47 N CB -0.659 37.840 38.487 0.019 0.000 1.358 47 N HN 0.645 nan 8.380 nan 0.000 0.440 48 D N 1.820 122.228 120.400 0.014 0.000 2.358 48 D HA 0.180 4.805 4.640 -0.024 0.000 0.224 48 D C -0.241 176.065 176.300 0.011 0.000 1.123 48 D CA 0.494 54.499 54.000 0.010 0.000 0.833 48 D CB 0.105 40.910 40.800 0.009 0.000 0.946 48 D HN 0.206 nan 8.370 nan 0.000 0.505 49 R N 0.252 120.761 120.500 0.015 0.000 2.740 49 R HA 0.514 4.839 4.340 -0.024 0.000 0.282 49 R C -0.163 176.142 176.300 0.009 0.000 0.969 49 R CA -0.643 55.467 56.100 0.016 0.000 0.918 49 R CB 2.217 32.534 30.300 0.029 0.000 1.175 49 R HN -0.057 nan 8.270 nan 0.000 0.464 50 Q N 0.086 119.885 119.800 -0.003 0.000 2.413 50 Q HA 0.761 5.087 4.340 -0.024 0.000 0.276 50 Q C -0.439 175.537 176.000 -0.041 0.000 1.099 50 Q CA -1.033 54.751 55.803 -0.032 0.000 0.814 50 Q CB 2.930 31.633 28.738 -0.057 0.000 1.379 50 Q HN 0.851 nan 8.270 nan 0.000 0.436 51 G N 0.343 109.087 108.800 -0.095 0.000 2.315 51 G HA2 0.342 4.288 3.960 -0.024 0.000 0.294 51 G HA3 0.342 4.288 3.960 -0.024 0.000 0.294 51 G C -1.941 172.862 174.900 -0.163 0.000 1.300 51 G CA -0.920 44.111 45.100 -0.115 0.000 0.843 51 G HN 0.313 nan 8.290 nan 0.000 0.527 52 F N 0.316 120.358 119.950 0.153 0.000 2.384 52 F HA 0.646 5.161 4.527 -0.020 0.000 0.338 52 F C 1.042 177.032 175.800 0.316 0.000 1.103 52 F CA -0.165 57.979 58.000 0.239 0.000 1.157 52 F CB 1.878 41.001 39.000 0.205 0.000 1.167 52 F HN 0.465 nan 8.300 nan 0.000 0.529 53 V N 0.169 120.354 119.914 0.452 0.000 3.102 53 V HA 0.708 4.813 4.120 -0.024 0.000 0.312 53 V C -3.015 172.907 176.094 -0.286 0.000 1.135 53 V CA -3.247 59.099 62.300 0.076 0.000 1.022 53 V CB 1.970 33.798 31.823 0.008 0.000 1.056 53 V HN 0.413 nan 8.190 nan 0.000 0.436 54 P HA 0.323 nan 4.420 nan 0.000 0.271 54 P C 0.650 177.371 177.300 -0.965 0.000 1.220 54 P CA 0.520 62.736 63.100 -1.474 0.000 0.768 54 P CB 1.262 31.758 31.700 -2.007 0.000 0.848 55 A N 4.706 126.926 122.820 -1.000 0.000 1.940 55 A HA -0.195 4.110 4.320 -0.024 0.000 0.219 55 A C 2.064 179.104 177.584 -0.906 0.000 1.176 55 A CA 2.144 53.419 52.037 -1.270 0.000 0.631 55 A CB -1.556 16.415 19.000 -1.715 0.000 0.814 55 A HN 0.533 nan 8.150 nan 0.000 0.446 56 A N -1.760 120.654 122.820 -0.678 0.000 2.121 56 A HA -0.003 4.302 4.320 -0.024 0.000 0.218 56 A C 1.593 179.199 177.584 0.036 0.000 1.154 56 A CA 1.110 52.964 52.037 -0.306 0.000 0.679 56 A CB -0.564 18.309 19.000 -0.211 0.000 0.795 56 A HN 0.578 nan 8.150 nan 0.000 0.458 57 Y N -0.747 119.424 120.300 -0.213 0.000 2.461 57 Y HA 0.303 4.837 4.550 -0.025 0.000 0.277 57 Y C 0.765 176.653 175.900 -0.020 0.000 1.182 57 Y CA -0.646 57.465 58.100 0.018 0.000 1.276 57 Y CB -1.046 37.438 38.460 0.041 0.000 1.087 57 Y HN 0.222 nan 8.280 nan 0.000 0.519 58 V N -1.936 117.994 119.914 0.027 0.000 3.040 58 V HA 0.675 4.780 4.120 -0.024 0.000 0.312 58 V C -0.726 175.389 176.094 0.036 0.000 1.115 58 V CA -1.508 60.821 62.300 0.048 0.000 0.998 58 V CB 3.039 34.930 31.823 0.113 0.000 1.042 58 V HN -0.030 nan 8.190 nan 0.000 0.433 59 K N 1.795 122.245 120.400 0.084 0.000 2.471 59 K HA 0.490 4.796 4.320 -0.024 0.000 0.252 59 K C -0.582 176.100 176.600 0.137 0.000 0.938 59 K CA -0.702 55.643 56.287 0.097 0.000 0.796 59 K CB 1.886 34.410 32.500 0.040 0.000 1.161 59 K HN 0.859 nan 8.250 nan 0.000 0.425 60 K N 3.977 124.490 120.400 0.188 0.000 2.489 60 K HA 0.025 4.330 4.320 -0.024 0.000 0.278 60 K C 0.673 177.318 176.600 0.074 0.000 1.000 60 K CA 0.191 56.559 56.287 0.135 0.000 1.012 60 K CB 0.615 33.188 32.500 0.123 0.000 0.903 60 K HN 0.568 nan 8.250 nan 0.000 0.485 61 L N 1.700 122.954 121.223 0.051 0.000 2.590 61 L HA 0.040 4.365 4.340 -0.024 0.000 0.227 61 L C -0.005 176.877 176.870 0.020 0.000 1.099 61 L CA 0.185 55.044 54.840 0.031 0.000 0.872 61 L CB -0.079 41.995 42.059 0.025 0.000 1.088 61 L HN 0.794 nan 8.230 nan 0.000 0.479 62 D N 0.000 120.410 120.400 0.017 0.000 6.856 62 D HA 0.000 4.625 4.640 -0.024 0.000 0.175 62 D CA 0.000 54.003 54.000 0.006 0.000 0.868 62 D CB 0.000 40.801 40.800 0.001 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683