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 1hd3_1_A DATA FIRST_RESID 5 DATA SEQUENCE GKELVLALYD YQEKSPREVT MKKGDILTLL NSTNKDWWKV EVNDRQGYVP 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 3.947 3.960 -0.022 0.000 0.244 5 G C 0.000 174.877 174.900 -0.038 0.000 0.946 5 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 6 K N -0.116 120.262 120.400 -0.038 0.000 2.380 6 K HA 0.251 4.557 4.320 -0.022 0.000 0.198 6 K C 0.860 177.443 176.600 -0.028 0.000 1.070 6 K CA -0.106 56.164 56.287 -0.028 0.000 1.040 6 K CB 0.721 33.206 32.500 -0.024 0.000 0.903 6 K HN 0.610 nan 8.250 nan 0.000 0.549 7 E N 0.586 120.762 120.200 -0.040 0.000 2.390 7 E HA 0.157 4.494 4.350 -0.022 0.000 0.261 7 E C -0.750 175.836 176.600 -0.023 0.000 1.076 7 E CA -0.105 56.272 56.400 -0.038 0.000 0.905 7 E CB 0.531 30.193 29.700 -0.063 0.000 0.984 7 E HN 0.005 nan 8.360 nan 0.000 0.427 8 L N 3.159 124.377 121.223 -0.009 0.000 2.330 8 L HA 0.582 4.909 4.340 -0.022 0.000 0.271 8 L C -0.612 176.276 176.870 0.030 0.000 1.013 8 L CA -1.099 53.747 54.840 0.010 0.000 0.816 8 L CB 1.774 43.839 42.059 0.010 0.000 1.287 8 L HN 0.420 nan 8.230 nan 0.000 0.435 9 V N 0.235 120.180 119.914 0.052 0.000 2.925 9 V HA 0.598 4.705 4.120 -0.022 0.000 0.311 9 V C -1.034 175.099 176.094 0.065 0.000 1.104 9 V CA -0.941 61.410 62.300 0.084 0.000 0.954 9 V CB 2.095 34.011 31.823 0.155 0.000 1.022 9 V HN 0.576 nan 8.190 nan 0.000 0.427 10 L N 3.720 124.977 121.223 0.056 0.000 2.282 10 L HA 0.905 5.231 4.340 -0.022 0.000 0.288 10 L C 0.560 177.445 176.870 0.025 0.000 1.033 10 L CA -0.161 54.696 54.840 0.028 0.000 0.807 10 L CB 0.968 43.031 42.059 0.006 0.000 1.209 10 L HN 1.162 nan 8.230 nan 0.000 0.423 11 A N 5.840 128.674 122.820 0.024 0.000 2.444 11 A HA 0.329 4.636 4.320 -0.022 0.000 0.273 11 A C 0.878 178.431 177.584 -0.052 0.000 1.136 11 A CA -0.210 51.844 52.037 0.028 0.000 0.799 11 A CB -0.135 18.901 19.000 0.060 0.000 1.081 11 A HN 0.988 nan 8.150 nan 0.000 0.509 12 L N 1.743 122.898 121.223 -0.113 0.000 2.270 12 L HA 0.074 4.401 4.340 -0.022 0.000 0.210 12 L C -0.142 176.291 176.870 -0.729 0.000 1.104 12 L CA 0.827 55.413 54.840 -0.423 0.000 0.804 12 L CB -0.352 41.402 42.059 -0.509 0.000 0.937 12 L HN 0.769 nan 8.230 nan 0.000 0.450 13 Y N -2.248 118.029 120.300 -0.038 0.000 2.677 13 Y HA 0.340 4.876 4.550 -0.022 0.000 0.334 13 Y C -0.385 175.523 175.900 0.013 0.000 1.154 13 Y CA -1.698 56.362 58.100 -0.067 0.000 1.070 13 Y CB 0.679 39.008 38.460 -0.219 0.000 1.294 13 Y HN -0.239 nan 8.280 nan 0.000 0.475 14 D N 0.418 120.936 120.400 0.195 0.000 2.313 14 D HA 0.194 4.821 4.640 -0.022 0.000 0.247 14 D C -1.410 175.036 176.300 0.243 0.000 1.094 14 D CA 0.407 54.502 54.000 0.160 0.000 0.925 14 D CB 1.221 42.075 40.800 0.090 0.000 1.188 14 D HN 0.502 nan 8.370 nan 0.000 0.430 15 Y N 0.789 121.152 120.300 0.106 0.000 2.313 15 Y HA 0.127 4.664 4.550 -0.021 0.000 0.320 15 Y C -1.014 174.960 175.900 0.123 0.000 1.171 15 Y CA -0.674 57.510 58.100 0.140 0.000 1.093 15 Y CB 1.253 39.852 38.460 0.231 0.000 1.224 15 Y HN 0.231 nan 8.280 nan 0.000 0.421 16 Q N 5.041 124.590 119.800 -0.419 0.000 2.257 16 Q HA 0.296 4.623 4.340 -0.022 0.000 0.255 16 Q C -0.547 175.224 176.000 -0.381 0.000 0.920 16 Q CA -0.788 54.863 55.803 -0.254 0.000 0.927 16 Q CB 0.944 29.583 28.738 -0.166 0.000 1.229 16 Q HN 0.744 nan 8.270 nan 0.000 0.433 17 E N 2.653 122.814 120.200 -0.065 0.000 2.465 17 E HA -0.084 4.252 4.350 -0.022 0.000 0.260 17 E C -0.368 176.239 176.600 0.012 0.000 0.980 17 E CA 0.081 56.524 56.400 0.071 0.000 0.927 17 E CB 0.697 30.469 29.700 0.120 0.000 0.934 17 E HN 0.383 nan 8.360 nan 0.000 0.459 18 K N 1.239 121.686 120.400 0.080 0.000 2.353 18 K HA 0.080 4.387 4.320 -0.022 0.000 0.195 18 K C -0.321 176.305 176.600 0.044 0.000 1.031 18 K CA 0.295 56.616 56.287 0.056 0.000 1.079 18 K CB 0.803 33.371 32.500 0.114 0.000 0.857 18 K HN 0.622 nan 8.250 nan 0.000 0.535 19 S N -2.266 113.461 115.700 0.046 0.000 2.596 19 S HA 0.416 4.873 4.470 -0.022 0.000 0.270 19 S C -2.532 172.080 174.600 0.021 0.000 1.155 19 S CA -1.203 57.001 58.200 0.006 0.000 0.827 19 S CB 1.487 64.657 63.200 -0.050 0.000 1.130 19 S HN -0.243 nan 8.310 nan 0.000 0.467 20 P HA -0.015 nan 4.420 nan 0.000 0.218 20 P C 1.081 178.406 177.300 0.041 0.000 1.146 20 P CA 0.879 63.992 63.100 0.021 0.000 0.813 20 P CB 0.112 31.817 31.700 0.008 0.000 0.778 21 R N -0.427 120.094 120.500 0.034 0.000 2.299 21 R HA 0.153 4.480 4.340 -0.022 0.000 0.197 21 R C 0.760 177.167 176.300 0.178 0.000 0.971 21 R CA 0.380 56.538 56.100 0.095 0.000 1.030 21 R CB -0.445 29.879 30.300 0.040 0.000 0.932 21 R HN 0.454 nan 8.270 nan 0.000 0.477 22 E N -0.382 119.904 120.200 0.144 0.000 2.280 22 E HA 0.354 4.690 4.350 -0.022 0.000 0.261 22 E C -0.857 175.871 176.600 0.212 0.000 1.088 22 E CA -0.614 55.929 56.400 0.239 0.000 0.915 22 E CB 2.024 31.911 29.700 0.312 0.000 1.141 22 E HN -0.251 nan 8.360 nan 0.000 0.433 23 V N 0.519 120.589 119.914 0.261 0.000 2.962 23 V HA 0.351 4.458 4.120 -0.022 0.000 0.313 23 V C -0.905 175.350 176.094 0.267 0.000 1.099 23 V CA -0.394 62.026 62.300 0.199 0.000 0.971 23 V CB 2.478 34.380 31.823 0.132 0.000 1.028 23 V HN 0.692 nan 8.190 nan 0.000 0.430 24 T N 7.440 122.107 114.554 0.188 0.000 2.882 24 T HA 0.669 5.005 4.350 -0.022 0.000 0.287 24 T C -0.260 174.543 174.700 0.172 0.000 0.992 24 T CA -0.236 61.977 62.100 0.187 0.000 1.076 24 T CB 0.795 69.724 68.868 0.101 0.000 0.961 24 T HN 0.788 nan 8.240 nan 0.000 0.490 25 M N 0.856 120.576 119.600 0.200 0.000 2.575 25 M HA 0.662 5.129 4.480 -0.022 0.000 0.284 25 M C -1.540 174.844 176.300 0.139 0.000 1.253 25 M CA -1.161 54.233 55.300 0.156 0.000 0.861 25 M CB 2.349 35.049 32.600 0.167 0.000 1.733 25 M HN 0.159 nan 8.290 nan 0.000 0.462 26 K N 1.452 121.909 120.400 0.095 0.000 2.208 26 K HA 0.462 4.768 4.320 -0.022 0.000 0.247 26 K C -0.974 175.661 176.600 0.059 0.000 0.953 26 K CA -0.921 55.409 56.287 0.072 0.000 0.837 26 K CB 2.667 35.196 32.500 0.048 0.000 1.131 26 K HN 0.678 nan 8.250 nan 0.000 0.431 27 K N 0.265 120.690 120.400 0.042 0.000 2.448 27 K HA -0.021 4.286 4.320 -0.022 0.000 0.278 27 K C 0.698 177.294 176.600 -0.007 0.000 1.009 27 K CA 1.411 57.698 56.287 0.000 0.000 0.995 27 K CB 0.164 32.647 32.500 -0.028 0.000 0.917 27 K HN 0.815 nan 8.250 nan 0.000 0.481 28 G N 2.927 111.715 108.800 -0.020 0.000 2.234 28 G HA2 -0.210 3.736 3.960 -0.022 0.000 0.235 28 G HA3 -0.210 3.736 3.960 -0.022 0.000 0.235 28 G C -0.368 174.534 174.900 0.004 0.000 0.997 28 G CA 0.119 45.211 45.100 -0.013 0.000 0.623 28 G HN 0.714 nan 8.290 nan 0.000 0.514 29 D N 1.046 121.457 120.400 0.018 0.000 2.414 29 D HA 0.414 5.041 4.640 -0.022 0.000 0.242 29 D C 0.766 177.083 176.300 0.028 0.000 1.129 29 D CA 0.189 54.206 54.000 0.028 0.000 0.885 29 D CB 0.664 41.491 40.800 0.045 0.000 1.198 29 D HN 0.155 nan 8.370 nan 0.000 0.437 30 I N 3.531 124.116 120.570 0.026 0.000 2.328 30 I HA 0.236 4.393 4.170 -0.022 0.000 0.287 30 I C 0.042 176.178 176.117 0.032 0.000 1.012 30 I CA -0.395 60.920 61.300 0.026 0.000 1.195 30 I CB 0.258 38.268 38.000 0.018 0.000 1.350 30 I HN 0.113 nan 8.210 nan 0.000 0.464 31 L N 4.919 126.167 121.223 0.042 0.000 2.334 31 L HA 0.583 4.910 4.340 -0.022 0.000 0.272 31 L C 0.432 177.322 176.870 0.034 0.000 1.020 31 L CA -0.763 54.103 54.840 0.043 0.000 0.812 31 L CB 1.538 43.634 42.059 0.062 0.000 1.264 31 L HN 0.376 nan 8.230 nan 0.000 0.439 32 T N 2.876 117.443 114.554 0.022 0.000 2.728 32 T HA 0.292 4.629 4.350 -0.022 0.000 0.296 32 T C -0.197 174.504 174.700 0.002 0.000 0.940 32 T CA -0.300 61.804 62.100 0.006 0.000 1.013 32 T CB 0.757 69.623 68.868 -0.003 0.000 0.912 32 T HN 0.276 nan 8.240 nan 0.000 0.484 33 L N 5.761 126.980 121.223 -0.007 0.000 2.456 33 L HA 0.243 4.569 4.340 -0.022 0.000 0.277 33 L C 0.685 177.516 176.870 -0.066 0.000 1.124 33 L CA 0.348 55.170 54.840 -0.029 0.000 0.880 33 L CB -0.267 41.744 42.059 -0.080 0.000 1.192 33 L HN 0.698 nan 8.230 nan 0.000 0.463 34 L N 3.789 124.975 121.223 -0.062 0.000 2.202 34 L HA 0.231 4.558 4.340 -0.022 0.000 0.205 34 L C 0.484 177.306 176.870 -0.081 0.000 1.083 34 L CA 0.355 55.152 54.840 -0.071 0.000 0.790 34 L CB -0.089 41.923 42.059 -0.078 0.000 0.942 34 L HN 0.826 nan 8.230 nan 0.000 0.452 35 N N -1.149 117.498 118.700 -0.088 0.000 2.537 35 N HA 0.083 4.810 4.740 -0.022 0.000 0.281 35 N C -0.220 175.216 175.510 -0.124 0.000 1.097 35 N CA -0.041 52.965 53.050 -0.074 0.000 0.964 35 N CB 1.337 39.834 38.487 0.017 0.000 1.588 35 N HN -0.071 nan 8.380 nan 0.000 0.511 36 S N 0.779 116.287 115.700 -0.320 0.000 2.651 36 S HA 0.066 4.523 4.470 -0.022 0.000 0.246 36 S C 1.288 175.745 174.600 -0.239 0.000 1.039 36 S CA 0.181 57.949 58.200 -0.720 0.000 1.013 36 S CB -0.192 62.161 63.200 -1.412 0.000 0.861 36 S HN 0.674 nan 8.310 nan 0.000 0.485 37 T N -0.644 113.894 114.554 -0.028 0.000 2.867 37 T HA -0.028 4.309 4.350 -0.022 0.000 0.268 37 T C 0.801 175.582 174.700 0.135 0.000 1.057 37 T CA 0.566 62.692 62.100 0.044 0.000 1.136 37 T CB -0.612 68.282 68.868 0.043 0.000 0.874 37 T HN 0.492 nan 8.240 nan 0.000 0.466 38 N N 1.378 120.218 118.700 0.234 0.000 2.514 38 N HA 0.082 4.809 4.740 -0.022 0.000 0.277 38 N C 0.951 176.667 175.510 0.343 0.000 1.126 38 N CA -0.167 53.039 53.050 0.259 0.000 0.978 38 N CB 1.390 40.042 38.487 0.274 0.000 1.106 38 N HN 0.342 nan 8.380 nan 0.000 0.461 39 K N 2.818 123.347 120.400 0.215 0.000 2.211 39 K HA -0.089 4.217 4.320 -0.022 0.000 0.203 39 K C 0.239 176.852 176.600 0.022 0.000 1.050 39 K CA 1.409 57.793 56.287 0.163 0.000 0.945 39 K CB 0.273 32.824 32.500 0.085 0.000 0.732 39 K HN 0.568 nan 8.250 nan 0.000 0.451 40 D N -1.416 118.986 120.400 0.002 0.000 2.422 40 D HA 0.012 4.638 4.640 -0.022 0.000 0.218 40 D C -0.366 175.631 176.300 -0.504 0.000 1.047 40 D CA 0.487 54.336 54.000 -0.253 0.000 0.885 40 D CB 0.351 41.060 40.800 -0.151 0.000 1.035 40 D HN 0.116 nan 8.370 nan 0.000 0.502 41 W N 0.545 121.797 121.300 -0.079 0.000 2.781 41 W HA 0.318 4.963 4.660 -0.026 0.000 0.333 41 W C -0.861 175.880 176.519 0.370 0.000 1.047 41 W CA -0.916 56.431 57.345 0.005 0.000 1.236 41 W CB 1.046 30.498 29.460 -0.014 0.000 1.394 41 W HN -0.224 nan 8.180 nan 0.000 0.466 42 W N 3.119 124.601 121.300 0.303 0.000 2.520 42 W HA 0.462 5.122 4.660 -0.001 0.000 0.323 42 W C 0.006 176.625 176.519 0.167 0.000 1.062 42 W CA -2.277 55.198 57.345 0.218 0.000 1.215 42 W CB 1.263 30.765 29.460 0.070 0.000 1.340 42 W HN 0.117 nan 8.180 nan 0.000 0.516 43 K N 2.783 123.286 120.400 0.172 0.000 2.258 43 K HA 0.476 4.783 4.320 -0.022 0.000 0.284 43 K C -0.436 176.105 176.600 -0.099 0.000 1.051 43 K CA -0.184 55.894 56.287 -0.348 0.000 0.923 43 K CB 0.696 32.788 32.500 -0.681 0.000 1.046 43 K HN 0.359 nan 8.250 nan 0.000 0.474 44 V N 0.154 120.021 119.914 -0.078 0.000 3.102 44 V HA 0.529 4.636 4.120 -0.022 0.000 0.312 44 V C -1.082 174.999 176.094 -0.021 0.000 1.135 44 V CA -1.046 61.250 62.300 -0.007 0.000 1.022 44 V CB 1.766 33.630 31.823 0.068 0.000 1.056 44 V HN 0.875 nan 8.190 nan 0.000 0.436 45 E N 0.900 121.098 120.200 -0.002 0.000 2.129 45 E HA 0.611 4.948 4.350 -0.022 0.000 0.268 45 E C -1.600 175.013 176.600 0.022 0.000 0.900 45 E CA -0.689 55.711 56.400 0.001 0.000 0.755 45 E CB 2.011 31.707 29.700 -0.006 0.000 1.117 45 E HN 0.684 nan 8.360 nan 0.000 0.410 46 V N 7.265 127.197 119.914 0.031 0.000 2.288 46 V HA 0.161 4.268 4.120 -0.022 0.000 0.266 46 V C 0.586 176.699 176.094 0.032 0.000 1.048 46 V CA -0.491 61.835 62.300 0.042 0.000 0.842 46 V CB -0.020 31.840 31.823 0.061 0.000 1.064 46 V HN 0.888 nan 8.190 nan 0.000 0.472 47 N N 3.735 122.451 118.700 0.025 0.000 2.255 47 N HA -0.283 4.444 4.740 -0.022 0.000 0.167 47 N C 0.774 176.293 175.510 0.015 0.000 0.511 47 N CA 2.107 55.169 53.050 0.019 0.000 1.462 47 N CB -0.582 37.918 38.487 0.021 0.000 1.370 47 N HN 0.761 nan 8.380 nan 0.000 0.407 48 D N 1.815 122.225 120.400 0.016 0.000 2.559 48 D HA 0.309 4.935 4.640 -0.022 0.000 0.234 48 D C -0.205 176.103 176.300 0.015 0.000 1.226 48 D CA 0.095 54.103 54.000 0.013 0.000 0.830 48 D CB 0.305 41.111 40.800 0.011 0.000 1.028 48 D HN 0.196 nan 8.370 nan 0.000 0.492 49 R N -0.066 120.445 120.500 0.019 0.000 2.803 49 R HA 0.553 4.880 4.340 -0.022 0.000 0.276 49 R C -0.950 175.359 176.300 0.016 0.000 0.978 49 R CA -0.588 55.525 56.100 0.023 0.000 0.939 49 R CB 1.495 31.816 30.300 0.035 0.000 1.179 49 R HN 0.010 nan 8.270 nan 0.000 0.472 50 Q N 0.525 120.331 119.800 0.010 0.000 2.389 50 Q HA 0.653 4.980 4.340 -0.022 0.000 0.277 50 Q C -0.934 175.054 176.000 -0.020 0.000 1.082 50 Q CA -0.930 54.864 55.803 -0.015 0.000 0.810 50 Q CB 2.788 31.506 28.738 -0.032 0.000 1.374 50 Q HN 0.896 nan 8.270 nan 0.000 0.422 51 G N 0.472 109.225 108.800 -0.077 0.000 2.333 51 G HA2 0.214 4.160 3.960 -0.022 0.000 0.288 51 G HA3 0.214 4.160 3.960 -0.022 0.000 0.288 51 G C -2.223 172.577 174.900 -0.168 0.000 1.286 51 G CA -0.769 44.283 45.100 -0.080 0.000 0.865 51 G HN 0.362 nan 8.290 nan 0.000 0.506 52 Y N -0.511 119.871 120.300 0.137 0.000 2.419 52 Y HA 0.661 5.200 4.550 -0.018 0.000 0.328 52 Y C 0.804 176.899 175.900 0.324 0.000 1.162 52 Y CA -0.293 57.943 58.100 0.226 0.000 1.174 52 Y CB 2.142 40.714 38.460 0.186 0.000 1.228 52 Y HN 0.680 nan 8.280 nan 0.000 0.473 53 V N -0.687 119.500 119.914 0.455 0.000 3.049 53 V HA 0.635 4.742 4.120 -0.022 0.000 0.309 53 V C -3.153 172.752 176.094 -0.314 0.000 1.148 53 V CA -3.399 58.933 62.300 0.053 0.000 0.990 53 V CB 2.058 33.842 31.823 -0.066 0.000 1.039 53 V HN 0.438 nan 8.190 nan 0.000 0.430 54 P HA 0.258 nan 4.420 nan 0.000 0.266 54 P C 0.903 177.578 177.300 -1.042 0.000 1.215 54 P CA 0.706 62.902 63.100 -1.507 0.000 0.763 54 P CB 1.159 31.570 31.700 -2.149 0.000 0.806 55 A N 5.320 127.522 122.820 -1.030 0.000 1.927 55 A HA -0.280 4.027 4.320 -0.022 0.000 0.220 55 A C 2.082 179.080 177.584 -0.978 0.000 1.185 55 A CA 2.379 53.586 52.037 -1.383 0.000 0.639 55 A CB -1.544 16.368 19.000 -1.813 0.000 0.820 55 A HN 0.528 nan 8.150 nan 0.000 0.451 56 A N -2.074 120.330 122.820 -0.694 0.000 2.172 56 A HA 0.037 4.344 4.320 -0.022 0.000 0.216 56 A C 1.640 179.266 177.584 0.071 0.000 1.154 56 A CA 1.105 52.962 52.037 -0.300 0.000 0.701 56 A CB -0.537 18.340 19.000 -0.204 0.000 0.789 56 A HN 0.593 nan 8.150 nan 0.000 0.465 57 Y N -0.711 119.450 120.300 -0.233 0.000 2.466 57 Y HA 0.262 4.798 4.550 -0.023 0.000 0.272 57 Y C 0.835 176.714 175.900 -0.035 0.000 1.169 57 Y CA -0.565 57.524 58.100 -0.018 0.000 1.285 57 Y CB -1.010 37.403 38.460 -0.077 0.000 1.078 57 Y HN 0.221 nan 8.280 nan 0.000 0.523 58 V N -1.564 118.365 119.914 0.026 0.000 3.074 58 V HA 0.809 4.916 4.120 -0.022 0.000 0.314 58 V C -0.860 175.268 176.094 0.057 0.000 1.117 58 V CA -1.446 60.884 62.300 0.050 0.000 1.014 58 V CB 2.763 34.653 31.823 0.113 0.000 1.057 58 V HN -0.150 nan 8.190 nan 0.000 0.438 59 K N 1.648 122.107 120.400 0.099 0.000 2.545 59 K HA 0.483 4.790 4.320 -0.022 0.000 0.252 59 K C -0.567 176.115 176.600 0.137 0.000 0.948 59 K CA -0.413 55.939 56.287 0.109 0.000 0.827 59 K CB 1.568 34.093 32.500 0.042 0.000 1.128 59 K HN 0.825 nan 8.250 nan 0.000 0.429 60 K N 3.909 124.419 120.400 0.183 0.000 2.489 60 K HA 0.055 4.361 4.320 -0.022 0.000 0.278 60 K C 0.569 177.207 176.600 0.063 0.000 1.000 60 K CA 0.149 56.506 56.287 0.116 0.000 1.012 60 K CB 0.487 33.041 32.500 0.089 0.000 0.903 60 K HN 0.569 nan 8.250 nan 0.000 0.485 61 L N 1.647 122.893 121.223 0.039 0.000 2.554 61 L HA -0.004 4.323 4.340 -0.022 0.000 0.226 61 L C 0.624 177.503 176.870 0.014 0.000 1.137 61 L CA 0.707 55.561 54.840 0.023 0.000 0.863 61 L CB -0.156 41.913 42.059 0.017 0.000 0.985 61 L HN 0.658 nan 8.230 nan 0.000 0.451 62 D N 0.000 120.407 120.400 0.012 0.000 6.856 62 D HA 0.000 4.627 4.640 -0.022 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 -0.006 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683