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 1tuc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGTGKELVLA LYDYQEXXPR EVTMKKGDIL TLLNSTNKDW WKVEVNDRQG DATA SEQUENCE FVPAAYVKKL DXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXMG 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 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 G N 1.470 110.264 108.800 -0.010 0.000 2.171 3 G HA2 -0.201 3.760 3.960 0.001 0.000 0.238 3 G HA3 -0.201 3.760 3.960 0.001 0.000 0.238 3 G C 0.065 174.956 174.900 -0.014 0.000 1.039 3 G CA 0.264 45.358 45.100 -0.010 0.000 0.759 3 G HN 1.314 nan 8.290 nan 0.000 0.501 4 T N -0.205 114.341 114.554 -0.013 0.000 2.720 4 T HA 0.342 4.693 4.350 0.001 0.000 0.255 4 T C 2.022 176.712 174.700 -0.017 0.000 1.021 4 T CA 2.160 64.251 62.100 -0.015 0.000 1.145 4 T CB 0.585 69.445 68.868 -0.013 0.000 1.036 4 T HN 2.172 nan 8.240 nan 0.000 0.479 5 G N 2.863 111.650 108.800 -0.021 0.000 2.812 5 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 5 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 5 G C 0.169 175.053 174.900 -0.026 0.000 1.275 5 G CA 0.451 45.538 45.100 -0.022 0.000 0.769 5 G HN 0.936 nan 8.290 nan 0.000 0.527 6 K N 1.862 122.248 120.400 -0.024 0.000 2.144 6 K HA 0.493 4.814 4.320 0.001 0.000 0.270 6 K C -0.338 176.242 176.600 -0.034 0.000 1.005 6 K CA -0.345 55.925 56.287 -0.028 0.000 0.932 6 K CB 0.541 33.029 32.500 -0.021 0.000 1.021 6 K HN 0.227 nan 8.250 nan 0.000 0.462 7 E N 4.245 124.418 120.200 -0.044 0.000 2.174 7 E HA 0.245 4.596 4.350 0.001 0.000 0.282 7 E C -0.648 175.927 176.600 -0.042 0.000 0.992 7 E CA -0.429 55.937 56.400 -0.056 0.000 0.803 7 E CB 1.169 30.816 29.700 -0.089 0.000 1.090 7 E HN 0.466 nan 8.360 nan 0.000 0.396 8 L N 1.954 123.159 121.223 -0.030 0.000 2.354 8 L HA 0.604 4.945 4.340 0.001 0.000 0.269 8 L C -0.162 176.714 176.870 0.011 0.000 1.005 8 L CA -1.301 53.534 54.840 -0.008 0.000 0.819 8 L CB 1.915 43.972 42.059 -0.004 0.000 1.311 8 L HN 0.251 nan 8.230 nan 0.000 0.423 9 V N 0.274 120.210 119.914 0.036 0.000 2.876 9 V HA 0.646 4.767 4.120 0.001 0.000 0.312 9 V C -0.970 175.156 176.094 0.053 0.000 1.085 9 V CA -0.914 61.431 62.300 0.075 0.000 0.945 9 V CB 2.210 34.126 31.823 0.155 0.000 1.017 9 V HN 0.585 nan 8.190 nan 0.000 0.428 10 L N 3.441 124.689 121.223 0.043 0.000 2.307 10 L HA 0.917 5.257 4.340 0.001 0.000 0.284 10 L C 0.462 177.331 176.870 -0.001 0.000 1.023 10 L CA -0.310 54.537 54.840 0.012 0.000 0.810 10 L CB 1.144 43.197 42.059 -0.010 0.000 1.231 10 L HN 1.134 nan 8.230 nan 0.000 0.423 11 A N 5.806 128.626 122.820 -0.000 0.000 2.354 11 A HA 0.401 4.722 4.320 0.001 0.000 0.281 11 A C 0.755 178.276 177.584 -0.105 0.000 1.174 11 A CA -0.295 51.739 52.037 -0.005 0.000 0.828 11 A CB -0.046 18.986 19.000 0.053 0.000 1.099 11 A HN 0.972 nan 8.150 nan 0.000 0.516 12 L N 1.586 122.656 121.223 -0.255 0.000 2.307 12 L HA 0.125 4.466 4.340 0.001 0.000 0.211 12 L C -0.301 176.124 176.870 -0.741 0.000 1.099 12 L CA 0.681 55.166 54.840 -0.591 0.000 0.816 12 L CB -0.334 41.157 42.059 -0.947 0.000 0.952 12 L HN 0.747 nan 8.230 nan 0.000 0.455 13 Y N -1.916 118.336 120.300 -0.080 0.000 2.615 13 Y HA 0.379 4.930 4.550 0.001 0.000 0.341 13 Y C -0.404 175.527 175.900 0.052 0.000 1.089 13 Y CA -2.041 55.991 58.100 -0.114 0.000 1.049 13 Y CB 0.494 38.704 38.460 -0.417 0.000 1.296 13 Y HN -0.226 nan 8.280 nan 0.000 0.470 14 D N 0.468 121.013 120.400 0.242 0.000 2.368 14 D HA 0.185 4.825 4.640 0.001 0.000 0.240 14 D C -1.224 175.327 176.300 0.419 0.000 1.169 14 D CA 0.642 54.791 54.000 0.247 0.000 0.906 14 D CB 0.604 41.497 40.800 0.155 0.000 1.187 14 D HN 0.530 nan 8.370 nan 0.000 0.435 15 Y N 0.286 120.727 120.300 0.236 0.000 2.482 15 Y HA 0.341 4.892 4.550 0.001 0.000 0.334 15 Y C -1.481 174.509 175.900 0.151 0.000 1.091 15 Y CA -0.578 57.671 58.100 0.248 0.000 1.027 15 Y CB 1.444 40.061 38.460 0.260 0.000 1.306 15 Y HN 0.346 nan 8.280 nan 0.000 0.446 16 Q N 3.310 122.623 119.800 -0.811 0.000 2.479 16 Q HA 0.572 4.913 4.340 0.001 0.000 0.276 16 Q C -1.374 174.192 176.000 -0.722 0.000 0.989 16 Q CA -0.157 55.292 55.803 -0.590 0.000 0.864 16 Q CB 1.788 30.400 28.738 -0.209 0.000 1.444 16 Q HN 0.946 nan 8.270 nan 0.000 0.388 21 R N 0.324 120.870 120.500 0.077 0.000 2.836 21 R HA 0.484 4.825 4.340 0.001 0.000 0.269 21 R C -0.576 175.772 176.300 0.079 0.000 1.010 21 R CA -1.075 55.062 56.100 0.063 0.000 0.930 21 R CB 1.802 32.126 30.300 0.040 0.000 1.218 21 R HN 0.411 nan 8.270 nan 0.000 0.473 22 E N 2.630 122.870 120.200 0.067 0.000 2.238 22 E HA 0.081 4.432 4.350 0.001 0.000 0.264 22 E C -0.777 175.873 176.600 0.084 0.000 1.136 22 E CA 0.061 56.508 56.400 0.077 0.000 0.929 22 E CB 0.535 30.261 29.700 0.044 0.000 1.010 22 E HN 0.418 nan 8.360 nan 0.000 0.440 23 V N 1.785 121.778 119.914 0.131 0.000 2.815 23 V HA 0.776 4.897 4.120 0.001 0.000 0.314 23 V C 0.020 176.225 176.094 0.185 0.000 1.064 23 V CA -0.583 61.796 62.300 0.132 0.000 0.952 23 V CB 1.686 33.584 31.823 0.125 0.000 1.020 23 V HN 0.663 nan 8.190 nan 0.000 0.439 24 T N 1.253 115.898 114.554 0.151 0.000 2.901 24 T HA 0.858 5.209 4.350 0.001 0.000 0.293 24 T C -0.586 174.224 174.700 0.183 0.000 1.084 24 T CA -0.739 61.459 62.100 0.164 0.000 1.008 24 T CB 2.002 70.909 68.868 0.066 0.000 1.170 24 T HN 1.635 nan 8.240 nan 0.000 0.509 25 M N -0.128 119.601 119.600 0.215 0.000 2.520 25 M HA 0.716 5.197 4.480 0.001 0.000 0.280 25 M C -1.942 174.454 176.300 0.161 0.000 1.232 25 M CA -1.060 54.346 55.300 0.176 0.000 0.892 25 M CB 2.386 35.100 32.600 0.191 0.000 1.728 25 M HN 0.298 nan 8.290 nan 0.000 0.475 26 K N 2.039 122.506 120.400 0.112 0.000 2.156 26 K HA 0.441 4.761 4.320 0.001 0.000 0.254 26 K C -1.009 175.637 176.600 0.078 0.000 0.950 26 K CA -0.658 55.684 56.287 0.091 0.000 0.849 26 K CB 2.148 34.686 32.500 0.062 0.000 1.100 26 K HN 0.796 nan 8.250 nan 0.000 0.434 27 K N 0.287 120.727 120.400 0.067 0.000 2.472 27 K HA 0.047 4.368 4.320 0.001 0.000 0.280 27 K C 0.667 177.273 176.600 0.011 0.000 1.028 27 K CA 1.404 57.707 56.287 0.028 0.000 1.045 27 K CB -0.130 32.381 32.500 0.018 0.000 0.902 27 K HN 0.782 nan 8.250 nan 0.000 0.478 28 G N 3.212 112.008 108.800 -0.007 0.000 2.238 28 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 28 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 28 G C -0.455 174.449 174.900 0.008 0.000 0.996 28 G CA -0.024 45.073 45.100 -0.005 0.000 0.632 28 G HN 0.703 nan 8.290 nan 0.000 0.503 29 D N 0.484 120.897 120.400 0.023 0.000 2.399 29 D HA 0.482 5.122 4.640 0.001 0.000 0.241 29 D C 0.650 176.966 176.300 0.026 0.000 1.133 29 D CA 0.367 54.385 54.000 0.030 0.000 0.890 29 D CB 0.961 41.789 40.800 0.048 0.000 1.201 29 D HN 0.326 nan 8.370 nan 0.000 0.432 30 I N 2.565 123.149 120.570 0.023 0.000 2.355 30 I HA 0.216 4.387 4.170 0.001 0.000 0.288 30 I C -0.357 175.775 176.117 0.025 0.000 0.999 30 I CA -0.525 60.788 61.300 0.021 0.000 1.163 30 I CB 0.734 38.741 38.000 0.012 0.000 1.316 30 I HN 0.028 nan 8.210 nan 0.000 0.454 31 L N 5.231 126.474 121.223 0.032 0.000 2.334 31 L HA 0.516 4.856 4.340 0.001 0.000 0.273 31 L C 0.125 177.006 176.870 0.019 0.000 1.013 31 L CA -0.780 54.078 54.840 0.031 0.000 0.816 31 L CB 1.795 43.882 42.059 0.047 0.000 1.278 31 L HN 0.429 nan 8.230 nan 0.000 0.431 32 T N 3.187 117.745 114.554 0.006 0.000 2.761 32 T HA 0.256 4.607 4.350 0.001 0.000 0.296 32 T C -0.187 174.502 174.700 -0.018 0.000 0.934 32 T CA -0.271 61.823 62.100 -0.009 0.000 1.091 32 T CB 0.708 69.567 68.868 -0.015 0.000 0.896 32 T HN 0.208 nan 8.240 nan 0.000 0.515 33 L N 5.418 126.621 121.223 -0.032 0.000 2.313 33 L HA 0.319 4.660 4.340 0.001 0.000 0.282 33 L C 0.516 177.334 176.870 -0.086 0.000 1.092 33 L CA 0.178 54.981 54.840 -0.061 0.000 0.831 33 L CB -0.030 41.962 42.059 -0.112 0.000 1.159 33 L HN 0.696 nan 8.230 nan 0.000 0.442 34 L N 3.726 124.897 121.223 -0.086 0.000 2.286 34 L HA 0.294 4.635 4.340 0.001 0.000 0.203 34 L C 0.392 177.206 176.870 -0.094 0.000 1.068 34 L CA 0.141 54.930 54.840 -0.085 0.000 0.811 34 L CB -0.009 41.999 42.059 -0.085 0.000 0.989 34 L HN 0.682 nan 8.230 nan 0.000 0.467 35 N N -0.447 118.191 118.700 -0.104 0.000 2.542 35 N HA 0.090 4.831 4.740 0.001 0.000 0.288 35 N C -0.611 174.806 175.510 -0.154 0.000 1.115 35 N CA 0.067 53.065 53.050 -0.087 0.000 0.924 35 N CB 1.808 40.303 38.487 0.013 0.000 1.526 35 N HN -0.050 nan 8.380 nan 0.000 0.515 36 S N 0.629 116.124 115.700 -0.342 0.000 2.711 36 S HA 0.058 4.528 4.470 0.001 0.000 0.247 36 S C 1.291 175.743 174.600 -0.245 0.000 1.079 36 S CA 0.085 57.846 58.200 -0.733 0.000 1.050 36 S CB -0.387 61.930 63.200 -1.472 0.000 0.885 36 S HN 0.562 nan 8.310 nan 0.000 0.498 37 T N -0.954 113.581 114.554 -0.031 0.000 2.951 37 T HA -0.000 4.351 4.350 0.001 0.000 0.268 37 T C 0.742 175.530 174.700 0.147 0.000 1.073 37 T CA 0.448 62.577 62.100 0.047 0.000 1.134 37 T CB -0.506 68.392 68.868 0.049 0.000 0.884 37 T HN 0.475 nan 8.240 nan 0.000 0.479 38 N N 1.771 120.625 118.700 0.257 0.000 2.479 38 N HA 0.107 4.848 4.740 0.001 0.000 0.285 38 N C 1.096 176.837 175.510 0.386 0.000 1.075 38 N CA -0.286 52.937 53.050 0.290 0.000 0.967 38 N CB 1.476 40.151 38.487 0.313 0.000 1.137 38 N HN 0.543 nan 8.380 nan 0.000 0.472 39 K N 2.211 122.752 120.400 0.235 0.000 2.365 39 K HA -0.027 4.294 4.320 0.001 0.000 0.199 39 K C -0.094 176.486 176.600 -0.033 0.000 1.045 39 K CA 1.144 57.537 56.287 0.176 0.000 0.962 39 K CB 0.379 32.938 32.500 0.099 0.000 0.759 39 K HN 0.412 nan 8.250 nan 0.000 0.469 40 D N -0.707 119.650 120.400 -0.071 0.000 2.455 40 D HA 0.071 4.712 4.640 0.001 0.000 0.228 40 D C -0.527 175.318 176.300 -0.759 0.000 1.070 40 D CA 0.461 54.232 54.000 -0.381 0.000 0.881 40 D CB 0.326 40.994 40.800 -0.220 0.000 1.087 40 D HN 0.160 nan 8.370 nan 0.000 0.498 41 W N 0.472 121.741 121.300 -0.051 0.000 2.715 41 W HA 0.336 4.997 4.660 0.001 0.000 0.331 41 W C -0.914 175.857 176.519 0.420 0.000 1.031 41 W CA -0.906 56.474 57.345 0.057 0.000 1.237 41 W CB 1.189 30.673 29.460 0.041 0.000 1.378 41 W HN -0.253 nan 8.180 nan 0.000 0.454 42 W N 3.272 124.755 121.300 0.305 0.000 2.573 42 W HA 0.466 5.126 4.660 0.001 0.000 0.326 42 W C -0.042 176.532 176.519 0.092 0.000 1.049 42 W CA -2.253 55.208 57.345 0.193 0.000 1.220 42 W CB 1.340 30.827 29.460 0.045 0.000 1.373 42 W HN 0.083 nan 8.180 nan 0.000 0.507 43 K N 2.712 123.175 120.400 0.104 0.000 2.234 43 K HA 0.489 4.810 4.320 0.001 0.000 0.282 43 K C -0.420 176.089 176.600 -0.151 0.000 1.039 43 K CA -0.173 55.883 56.287 -0.385 0.000 0.928 43 K CB 0.825 33.026 32.500 -0.499 0.000 1.039 43 K HN 0.384 nan 8.250 nan 0.000 0.470 44 V N 0.210 120.031 119.914 -0.156 0.000 3.130 44 V HA 0.484 4.605 4.120 0.001 0.000 0.310 44 V C -1.109 174.945 176.094 -0.066 0.000 1.158 44 V CA -1.084 61.180 62.300 -0.060 0.000 1.029 44 V CB 1.742 33.574 31.823 0.015 0.000 1.057 44 V HN 0.868 nan 8.190 nan 0.000 0.436 45 E N 1.092 121.273 120.200 -0.033 0.000 2.081 45 E HA 0.620 4.971 4.350 0.001 0.000 0.276 45 E C -1.571 175.030 176.600 0.001 0.000 0.950 45 E CA -0.581 55.805 56.400 -0.023 0.000 0.776 45 E CB 1.742 31.428 29.700 -0.022 0.000 1.094 45 E HN 0.686 nan 8.360 nan 0.000 0.402 46 V N 7.016 126.937 119.914 0.011 0.000 2.334 46 V HA 0.266 4.386 4.120 0.001 0.000 0.281 46 V C 0.294 176.402 176.094 0.023 0.000 1.016 46 V CA -0.632 61.685 62.300 0.028 0.000 0.832 46 V CB 0.657 32.510 31.823 0.050 0.000 0.999 46 V HN 0.939 nan 8.190 nan 0.000 0.439 47 N N 4.254 122.966 118.700 0.020 0.000 1.404 47 N HA -0.214 4.527 4.740 0.001 0.000 0.158 47 N C 0.148 175.663 175.510 0.010 0.000 0.802 47 N CA 1.654 54.713 53.050 0.016 0.000 1.056 47 N CB -0.611 37.887 38.487 0.019 0.000 1.314 47 N HN 0.775 nan 8.380 nan 0.000 0.482 48 D N 1.527 121.933 120.400 0.009 0.000 2.892 48 D HA 0.315 4.956 4.640 0.001 0.000 0.291 48 D C -0.114 176.189 176.300 0.005 0.000 1.341 48 D CA 0.063 54.066 54.000 0.005 0.000 0.844 48 D CB 0.339 41.142 40.800 0.005 0.000 1.093 48 D HN 0.247 nan 8.370 nan 0.000 0.480 49 R N 0.259 120.762 120.500 0.005 0.000 2.771 49 R HA 0.443 4.784 4.340 0.001 0.000 0.274 49 R C -1.202 175.094 176.300 -0.006 0.000 0.987 49 R CA -0.540 55.564 56.100 0.006 0.000 0.908 49 R CB 1.683 31.993 30.300 0.017 0.000 1.213 49 R HN -0.059 nan 8.270 nan 0.000 0.468 50 Q N 0.951 120.741 119.800 -0.017 0.000 2.333 50 Q HA 0.596 4.937 4.340 0.001 0.000 0.267 50 Q C -0.709 175.246 176.000 -0.075 0.000 1.012 50 Q CA -0.924 54.845 55.803 -0.057 0.000 0.824 50 Q CB 2.556 31.251 28.738 -0.072 0.000 1.290 50 Q HN 0.862 nan 8.270 nan 0.000 0.449 51 G N 1.058 109.775 108.800 -0.138 0.000 2.682 51 G HA2 0.643 4.604 3.960 0.001 0.000 0.303 51 G HA3 0.643 4.604 3.960 0.001 0.000 0.303 51 G C -1.833 172.867 174.900 -0.334 0.000 1.341 51 G CA -0.587 44.431 45.100 -0.135 0.000 0.784 51 G HN 0.367 nan 8.290 nan 0.000 0.497 52 F N 0.231 120.261 119.950 0.134 0.000 2.450 52 F HA 0.661 5.189 4.527 0.002 0.000 0.332 52 F C 0.608 176.540 175.800 0.220 0.000 1.093 52 F CA -0.616 57.503 58.000 0.198 0.000 1.003 52 F CB 2.316 41.422 39.000 0.176 0.000 1.151 52 F HN 0.381 nan 8.300 nan 0.000 0.474 53 V N 0.401 120.488 119.914 0.288 0.000 3.040 53 V HA 0.719 4.840 4.120 0.001 0.000 0.312 53 V C -3.028 172.854 176.094 -0.354 0.000 1.115 53 V CA -3.252 58.950 62.300 -0.162 0.000 0.998 53 V CB 1.985 33.690 31.823 -0.197 0.000 1.042 53 V HN 0.425 nan 8.190 nan 0.000 0.433 54 P HA 0.327 nan 4.420 nan 0.000 0.271 54 P C 0.641 177.423 177.300 -0.864 0.000 1.220 54 P CA 0.338 62.641 63.100 -1.328 0.000 0.768 54 P CB 1.286 32.057 31.700 -1.549 0.000 0.848 55 A N 4.336 126.532 122.820 -1.040 0.000 2.019 55 A HA -0.136 4.184 4.320 0.001 0.000 0.219 55 A C 2.021 179.126 177.584 -0.798 0.000 1.164 55 A CA 1.958 53.166 52.037 -1.382 0.000 0.644 55 A CB -1.395 16.522 19.000 -1.806 0.000 0.805 55 A HN 0.536 nan 8.150 nan 0.000 0.449 56 A N -2.007 120.529 122.820 -0.474 0.000 2.119 56 A HA 0.071 4.392 4.320 0.001 0.000 0.217 56 A C 1.664 179.348 177.584 0.166 0.000 1.153 56 A CA 0.928 52.889 52.037 -0.126 0.000 0.692 56 A CB -0.526 18.452 19.000 -0.037 0.000 0.799 56 A HN 0.533 nan 8.150 nan 0.000 0.458 57 Y N -0.741 119.460 120.300 -0.165 0.000 2.466 57 Y HA 0.261 4.811 4.550 0.001 0.000 0.272 57 Y C 0.795 176.612 175.900 -0.139 0.000 1.169 57 Y CA -0.369 57.739 58.100 0.013 0.000 1.285 57 Y CB -0.260 38.218 38.460 0.030 0.000 1.078 57 Y HN 0.214 nan 8.280 nan 0.000 0.523 58 V N -2.083 117.812 119.914 -0.032 0.000 3.078 58 V HA 0.768 4.889 4.120 0.001 0.000 0.311 58 V C -1.061 175.043 176.094 0.017 0.000 1.138 58 V CA -1.479 60.814 62.300 -0.011 0.000 1.007 58 V CB 2.667 34.537 31.823 0.078 0.000 1.045 58 V HN -0.147 nan 8.190 nan 0.000 0.432 59 K N 1.680 122.119 120.400 0.065 0.000 2.426 59 K HA 0.520 4.841 4.320 0.001 0.000 0.254 59 K C -0.584 176.098 176.600 0.136 0.000 0.936 59 K CA -0.460 55.887 56.287 0.100 0.000 0.801 59 K CB 1.849 34.362 32.500 0.022 0.000 1.139 59 K HN 0.819 nan 8.250 nan 0.000 0.424 60 K N 3.879 124.387 120.400 0.180 0.000 2.451 60 K HA 0.148 4.469 4.320 0.001 0.000 0.280 60 K C -0.304 176.322 176.600 0.044 0.000 1.020 60 K CA 0.047 56.388 56.287 0.090 0.000 1.008 60 K CB 0.331 32.855 32.500 0.040 0.000 0.917 60 K HN 0.478 nan 8.250 nan 0.000 0.478 61 L N 2.556 123.792 121.223 0.021 0.000 2.379 61 L HA 0.252 4.593 4.340 0.001 0.000 0.269 61 L C 0.259 177.129 176.870 -0.001 0.000 1.084 61 L CA -0.714 54.132 54.840 0.010 0.000 0.802 61 L CB 1.082 43.145 42.059 0.006 0.000 1.175 61 L HN 0.587 nan 8.230 nan 0.000 0.448 101 G N 0.000 108.816 108.800 0.027 0.000 5.446 101 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 101 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 101 G CA 0.000 45.126 45.100 0.043 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925