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 3m0u_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 3.968 3.960 0.014 0.000 0.244 5 G C 0.000 174.891 174.900 -0.014 0.000 0.946 5 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 6 K N 0.549 120.943 120.400 -0.010 0.000 2.288 6 K HA 0.042 4.371 4.320 0.014 0.000 0.201 6 K C 0.434 177.028 176.600 -0.011 0.000 1.048 6 K CA 0.855 57.137 56.287 -0.008 0.000 0.956 6 K CB 0.075 32.574 32.500 -0.002 0.000 0.746 6 K HN 0.745 nan 8.250 nan 0.000 0.461 7 E N 0.810 121.001 120.200 -0.016 0.000 2.246 7 E HA -0.201 4.157 4.350 0.014 0.000 0.211 7 E C -1.049 175.547 176.600 -0.008 0.000 1.278 7 E CA 0.091 56.476 56.400 -0.024 0.000 0.694 7 E CB -1.642 28.032 29.700 -0.043 0.000 1.166 7 E HN 0.277 nan 8.360 nan 0.000 0.370 8 L N 0.478 121.706 121.223 0.008 0.000 2.331 8 L HA 0.735 5.083 4.340 0.014 0.000 0.275 8 L C 0.467 177.368 176.870 0.052 0.000 1.022 8 L CA -1.211 53.645 54.840 0.027 0.000 0.812 8 L CB 1.574 43.647 42.059 0.023 0.000 1.257 8 L HN 0.089 nan 8.230 nan 0.000 0.435 9 V N 0.495 120.455 119.914 0.075 0.000 2.962 9 V HA 0.627 4.755 4.120 0.014 0.000 0.313 9 V C -1.023 175.123 176.094 0.086 0.000 1.099 9 V CA -0.941 61.426 62.300 0.112 0.000 0.971 9 V CB 2.156 34.098 31.823 0.198 0.000 1.028 9 V HN 0.566 nan 8.190 nan 0.000 0.430 10 L N 3.611 124.879 121.223 0.075 0.000 2.307 10 L HA 0.907 5.256 4.340 0.014 0.000 0.284 10 L C 0.543 177.442 176.870 0.048 0.000 1.023 10 L CA -0.249 54.619 54.840 0.047 0.000 0.810 10 L CB 1.136 43.207 42.059 0.021 0.000 1.231 10 L HN 1.161 nan 8.230 nan 0.000 0.423 11 A N 5.767 128.618 122.820 0.051 0.000 2.451 11 A HA 0.339 4.667 4.320 0.014 0.000 0.266 11 A C 0.794 178.371 177.584 -0.012 0.000 1.119 11 A CA -0.138 51.938 52.037 0.064 0.000 0.786 11 A CB -0.119 18.939 19.000 0.098 0.000 1.061 11 A HN 0.966 nan 8.150 nan 0.000 0.503 12 L N 1.594 122.778 121.223 -0.064 0.000 2.307 12 L HA 0.139 4.488 4.340 0.014 0.000 0.211 12 L C -0.349 176.152 176.870 -0.616 0.000 1.099 12 L CA 0.690 55.325 54.840 -0.342 0.000 0.816 12 L CB -0.240 41.573 42.059 -0.410 0.000 0.952 12 L HN 0.748 nan 8.230 nan 0.000 0.455 13 Y N -1.748 118.542 120.300 -0.017 0.000 2.588 13 Y HA 0.302 4.858 4.550 0.010 0.000 0.343 13 Y C -0.376 175.609 175.900 0.143 0.000 1.065 13 Y CA -1.850 56.236 58.100 -0.023 0.000 1.038 13 Y CB 0.805 39.099 38.460 -0.277 0.000 1.297 13 Y HN -0.200 nan 8.280 nan 0.000 0.467 14 D N 0.928 121.511 120.400 0.304 0.000 2.423 14 D HA 0.041 4.689 4.640 0.014 0.000 0.238 14 D C -1.167 175.394 176.300 0.435 0.000 1.142 14 D CA 0.868 55.036 54.000 0.280 0.000 0.884 14 D CB 0.470 41.373 40.800 0.172 0.000 1.199 14 D HN 0.466 nan 8.370 nan 0.000 0.438 15 Y N 0.886 121.322 120.300 0.228 0.000 2.421 15 Y HA 0.260 4.820 4.550 0.016 0.000 0.339 15 Y C -0.946 175.015 175.900 0.102 0.000 0.996 15 Y CA -0.988 57.213 58.100 0.167 0.000 1.046 15 Y CB 1.658 40.154 38.460 0.061 0.000 1.226 15 Y HN 0.148 nan 8.280 nan 0.000 0.445 16 Q N 4.844 124.257 119.800 -0.646 0.000 2.290 16 Q HA 0.271 4.619 4.340 0.014 0.000 0.259 16 Q C -0.807 174.832 176.000 -0.601 0.000 0.941 16 Q CA -0.628 54.918 55.803 -0.427 0.000 0.912 16 Q CB 0.885 29.468 28.738 -0.258 0.000 1.244 16 Q HN 0.708 nan 8.270 nan 0.000 0.441 17 E N 3.021 123.107 120.200 -0.190 0.000 2.414 17 E HA -0.035 4.323 4.350 0.014 0.000 0.263 17 E C -0.551 176.020 176.600 -0.048 0.000 1.000 17 E CA 0.234 56.628 56.400 -0.011 0.000 0.914 17 E CB 0.755 30.499 29.700 0.074 0.000 0.948 17 E HN 0.638 nan 8.360 nan 0.000 0.444 18 K N 1.317 121.729 120.400 0.021 0.000 2.402 18 K HA 0.116 4.444 4.320 0.014 0.000 0.204 18 K C -0.355 176.252 176.600 0.011 0.000 1.056 18 K CA 0.116 56.405 56.287 0.004 0.000 1.069 18 K CB 0.898 33.409 32.500 0.019 0.000 0.888 18 K HN 0.677 nan 8.250 nan 0.000 0.546 19 S N -0.831 114.883 115.700 0.024 0.000 2.615 19 S HA 0.316 4.794 4.470 0.014 0.000 0.269 19 S C -2.696 171.921 174.600 0.028 0.000 1.161 19 S CA -1.085 57.120 58.200 0.008 0.000 0.817 19 S CB 1.756 64.943 63.200 -0.022 0.000 1.131 19 S HN -0.259 nan 8.310 nan 0.000 0.467 20 P HA 0.069 nan 4.420 nan 0.000 0.237 20 P C 0.273 177.598 177.300 0.041 0.000 1.178 20 P CA 0.953 64.070 63.100 0.027 0.000 0.766 20 P CB -0.364 31.345 31.700 0.015 0.000 0.876 21 D N -1.209 119.226 120.400 0.059 0.000 2.328 21 D HA 0.019 4.667 4.640 0.014 0.000 0.221 21 D C 0.286 176.679 176.300 0.155 0.000 1.072 21 D CA -0.003 54.057 54.000 0.100 0.000 0.850 21 D CB -0.165 40.733 40.800 0.163 0.000 0.922 21 D HN 0.182 nan 8.370 nan 0.000 0.516 22 E N -0.299 119.987 120.200 0.143 0.000 2.243 22 E HA 0.531 4.889 4.350 0.014 0.000 0.260 22 E C -0.339 176.365 176.600 0.173 0.000 0.985 22 E CA -1.266 55.263 56.400 0.215 0.000 0.858 22 E CB 2.614 32.484 29.700 0.283 0.000 1.210 22 E HN 0.051 nan 8.360 nan 0.000 0.411 23 V N -1.978 118.068 119.914 0.220 0.000 2.914 23 V HA 0.571 4.699 4.120 0.014 0.000 0.314 23 V C -0.299 175.941 176.094 0.243 0.000 1.084 23 V CA -0.827 61.577 62.300 0.173 0.000 0.963 23 V CB 1.818 33.712 31.823 0.117 0.000 1.025 23 V HN 0.564 nan 8.190 nan 0.000 0.432 24 T N 6.014 120.666 114.554 0.162 0.000 2.845 24 T HA 0.699 5.057 4.350 0.014 0.000 0.288 24 T C -0.117 174.676 174.700 0.154 0.000 0.980 24 T CA -0.263 61.926 62.100 0.148 0.000 1.071 24 T CB 0.759 69.668 68.868 0.068 0.000 0.941 24 T HN 1.006 nan 8.240 nan 0.000 0.487 25 M N 1.007 120.720 119.600 0.189 0.000 2.631 25 M HA 0.736 5.224 4.480 0.014 0.000 0.288 25 M C -1.604 174.787 176.300 0.152 0.000 1.260 25 M CA -1.211 54.184 55.300 0.160 0.000 0.842 25 M CB 2.135 34.840 32.600 0.176 0.000 1.743 25 M HN 0.066 nan 8.290 nan 0.000 0.461 26 K N 1.799 122.268 120.400 0.116 0.000 2.203 26 K HA 0.430 4.759 4.320 0.014 0.000 0.251 26 K C -1.118 175.537 176.600 0.090 0.000 0.944 26 K CA -0.712 55.635 56.287 0.099 0.000 0.829 26 K CB 2.268 34.808 32.500 0.067 0.000 1.125 26 K HN 0.777 nan 8.250 nan 0.000 0.430 27 K N 0.198 120.646 120.400 0.080 0.000 2.530 27 K HA -0.035 4.293 4.320 0.014 0.000 0.280 27 K C 0.758 177.368 176.600 0.016 0.000 1.004 27 K CA 1.664 57.971 56.287 0.033 0.000 1.071 27 K CB -0.095 32.405 32.500 -0.000 0.000 0.876 27 K HN 0.792 nan 8.250 nan 0.000 0.487 28 G N 2.994 111.795 108.800 0.002 0.000 2.217 28 G HA2 -0.215 3.753 3.960 0.014 0.000 0.246 28 G HA3 -0.215 3.753 3.960 0.014 0.000 0.246 28 G C -0.353 174.558 174.900 0.019 0.000 0.990 28 G CA 0.157 45.259 45.100 0.003 0.000 0.627 28 G HN 0.734 nan 8.290 nan 0.000 0.522 29 D N 0.448 120.869 120.400 0.036 0.000 2.423 29 D HA 0.423 5.071 4.640 0.014 0.000 0.238 29 D C 0.834 177.160 176.300 0.043 0.000 1.142 29 D CA 0.388 54.414 54.000 0.043 0.000 0.884 29 D CB 0.746 41.583 40.800 0.060 0.000 1.199 29 D HN 0.355 nan 8.370 nan 0.000 0.438 30 I N 2.715 123.309 120.570 0.039 0.000 2.354 30 I HA 0.181 4.359 4.170 0.014 0.000 0.286 30 I C -0.532 175.611 176.117 0.044 0.000 1.007 30 I CA -0.665 60.659 61.300 0.039 0.000 1.167 30 I CB 0.722 38.738 38.000 0.028 0.000 1.320 30 I HN -0.011 nan 8.210 nan 0.000 0.458 31 L N 5.332 126.588 121.223 0.056 0.000 2.334 31 L HA 0.530 4.879 4.340 0.014 0.000 0.270 31 L C 0.339 177.238 176.870 0.048 0.000 1.018 31 L CA -0.350 54.525 54.840 0.058 0.000 0.811 31 L CB 1.645 43.753 42.059 0.081 0.000 1.271 31 L HN 0.390 nan 8.230 nan 0.000 0.443 32 T N 2.374 116.948 114.554 0.034 0.000 2.771 32 T HA 0.424 4.782 4.350 0.014 0.000 0.291 32 T C -0.452 174.257 174.700 0.016 0.000 0.954 32 T CA -0.286 61.825 62.100 0.018 0.000 1.045 32 T CB 0.807 69.678 68.868 0.005 0.000 0.917 32 T HN 0.270 nan 8.240 nan 0.000 0.484 33 L N 5.001 126.225 121.223 0.001 0.000 2.319 33 L HA 0.360 4.708 4.340 0.014 0.000 0.280 33 L C 0.419 177.252 176.870 -0.062 0.000 1.099 33 L CA 0.175 54.998 54.840 -0.028 0.000 0.828 33 L CB 0.082 42.094 42.059 -0.078 0.000 1.150 33 L HN 0.710 nan 8.230 nan 0.000 0.442 34 L N 3.654 124.838 121.223 -0.065 0.000 2.362 34 L HA 0.325 4.673 4.340 0.014 0.000 0.204 34 L C 0.338 177.151 176.870 -0.095 0.000 1.060 34 L CA 0.079 54.874 54.840 -0.075 0.000 0.827 34 L CB 0.055 42.071 42.059 -0.073 0.000 1.027 34 L HN 0.665 nan 8.230 nan 0.000 0.474 35 N N -0.384 118.251 118.700 -0.109 0.000 2.542 35 N HA 0.080 4.829 4.740 0.014 0.000 0.288 35 N C -0.556 174.833 175.510 -0.203 0.000 1.115 35 N CA 0.125 53.110 53.050 -0.107 0.000 0.924 35 N CB 1.779 40.258 38.487 -0.014 0.000 1.526 35 N HN -0.042 nan 8.380 nan 0.000 0.515 36 S N 0.621 116.076 115.700 -0.409 0.000 2.651 36 S HA 0.048 4.526 4.470 0.014 0.000 0.246 36 S C 1.344 175.756 174.600 -0.314 0.000 1.039 36 S CA 0.166 57.843 58.200 -0.872 0.000 1.013 36 S CB -0.313 61.986 63.200 -1.503 0.000 0.861 36 S HN 0.573 nan 8.310 nan 0.000 0.485 37 T N -0.872 113.637 114.554 -0.074 0.000 2.951 37 T HA 0.038 4.396 4.350 0.014 0.000 0.268 37 T C 0.628 175.403 174.700 0.126 0.000 1.073 37 T CA 0.567 62.682 62.100 0.025 0.000 1.134 37 T CB -0.647 68.240 68.868 0.031 0.000 0.884 37 T HN 0.455 nan 8.240 nan 0.000 0.479 38 N N 1.442 120.275 118.700 0.223 0.000 2.518 38 N HA 0.245 4.993 4.740 0.014 0.000 0.283 38 N C 1.052 176.773 175.510 0.351 0.000 1.119 38 N CA -0.684 52.520 53.050 0.257 0.000 0.983 38 N CB 1.234 39.886 38.487 0.276 0.000 1.139 38 N HN 0.381 nan 8.380 nan 0.000 0.465 39 K N 1.424 121.953 120.400 0.215 0.000 2.288 39 K HA -0.020 4.309 4.320 0.014 0.000 0.201 39 K C -0.197 176.403 176.600 0.001 0.000 1.048 39 K CA 1.197 57.583 56.287 0.164 0.000 0.956 39 K CB 0.297 32.851 32.500 0.089 0.000 0.746 39 K HN 0.495 nan 8.250 nan 0.000 0.461 40 D N -0.622 119.758 120.400 -0.034 0.000 2.431 40 D HA 0.059 4.707 4.640 0.014 0.000 0.227 40 D C -0.475 175.470 176.300 -0.592 0.000 1.030 40 D CA 0.527 54.336 54.000 -0.319 0.000 0.897 40 D CB 0.301 40.961 40.800 -0.233 0.000 1.058 40 D HN 0.171 nan 8.370 nan 0.000 0.500 41 W N 0.431 121.710 121.300 -0.034 0.000 2.715 41 W HA 0.322 4.987 4.660 0.009 0.000 0.331 41 W C -0.869 175.898 176.519 0.414 0.000 1.031 41 W CA -0.943 56.415 57.345 0.022 0.000 1.237 41 W CB 1.179 30.531 29.460 -0.180 0.000 1.378 41 W HN -0.255 nan 8.180 nan 0.000 0.454 42 W N 3.085 124.595 121.300 0.348 0.000 2.606 42 W HA 0.478 5.144 4.660 0.011 0.000 0.332 42 W C -0.091 176.612 176.519 0.306 0.000 1.052 42 W CA -2.262 55.251 57.345 0.280 0.000 1.223 42 W CB 1.343 30.873 29.460 0.117 0.000 1.383 42 W HN 0.079 nan 8.180 nan 0.000 0.524 43 K N 2.568 123.156 120.400 0.314 0.000 2.227 43 K HA 0.513 4.841 4.320 0.014 0.000 0.280 43 K C -0.472 176.128 176.600 -0.000 0.000 1.041 43 K CA -0.245 55.994 56.287 -0.079 0.000 0.905 43 K CB 0.827 33.130 32.500 -0.329 0.000 1.068 43 K HN 0.365 nan 8.250 nan 0.000 0.470 44 V N 0.062 119.971 119.914 -0.008 0.000 3.141 44 V HA 0.578 4.707 4.120 0.014 0.000 0.312 44 V C -1.201 174.891 176.094 -0.004 0.000 1.157 44 V CA -0.980 61.338 62.300 0.030 0.000 1.041 44 V CB 1.792 33.675 31.823 0.100 0.000 1.071 44 V HN 0.894 nan 8.190 nan 0.000 0.441 45 E N 0.637 120.843 120.200 0.009 0.000 2.199 45 E HA 0.667 5.026 4.350 0.014 0.000 0.265 45 E C -1.953 174.662 176.600 0.024 0.000 0.882 45 E CA -0.801 55.602 56.400 0.005 0.000 0.759 45 E CB 2.329 32.025 29.700 -0.007 0.000 1.148 45 E HN 0.902 nan 8.360 nan 0.000 0.412 46 V N 7.120 127.050 119.914 0.027 0.000 2.419 46 V HA 0.329 4.457 4.120 0.014 0.000 0.287 46 V C -0.007 176.103 176.094 0.027 0.000 1.017 46 V CA -0.264 62.057 62.300 0.036 0.000 0.844 46 V CB 0.547 32.403 31.823 0.054 0.000 1.011 46 V HN 1.020 nan 8.190 nan 0.000 0.429 47 N N 4.698 123.411 118.700 0.021 0.000 1.758 47 N HA -0.247 4.501 4.740 0.014 0.000 0.152 47 N C 0.276 175.792 175.510 0.010 0.000 0.558 47 N CA 2.300 55.359 53.050 0.015 0.000 1.229 47 N CB -0.725 37.773 38.487 0.017 0.000 1.337 47 N HN 0.798 nan 8.380 nan 0.000 0.432 48 D N 1.847 122.253 120.400 0.010 0.000 2.463 48 D HA 0.203 4.851 4.640 0.014 0.000 0.224 48 D C 0.140 176.442 176.300 0.004 0.000 1.174 48 D CA 0.178 54.181 54.000 0.005 0.000 0.829 48 D CB 0.324 41.127 40.800 0.005 0.000 0.993 48 D HN 0.192 nan 8.370 nan 0.000 0.497 49 R N 0.608 121.112 120.500 0.007 0.000 2.686 49 R HA 0.419 4.767 4.340 0.014 0.000 0.286 49 R C -0.837 175.461 176.300 -0.004 0.000 0.969 49 R CA -0.459 55.644 56.100 0.005 0.000 0.898 49 R CB 1.727 32.038 30.300 0.018 0.000 1.183 49 R HN -0.064 nan 8.270 nan 0.000 0.456 50 Q N 0.927 120.714 119.800 -0.022 0.000 2.394 50 Q HA 0.704 5.052 4.340 0.014 0.000 0.273 50 Q C -0.635 175.315 176.000 -0.083 0.000 1.089 50 Q CA -1.027 54.744 55.803 -0.053 0.000 0.812 50 Q CB 2.738 31.431 28.738 -0.074 0.000 1.353 50 Q HN 0.882 nan 8.270 nan 0.000 0.438 51 G N 0.581 109.301 108.800 -0.132 0.000 2.320 51 G HA2 0.367 4.335 3.960 0.014 0.000 0.296 51 G HA3 0.367 4.335 3.960 0.014 0.000 0.296 51 G C -1.915 172.869 174.900 -0.192 0.000 1.306 51 G CA -0.867 44.118 45.100 -0.191 0.000 0.836 51 G HN 0.309 nan 8.290 nan 0.000 0.517 52 F N 0.274 120.284 119.950 0.100 0.000 2.375 52 F HA 0.656 5.191 4.527 0.013 0.000 0.333 52 F C 1.013 176.933 175.800 0.200 0.000 1.104 52 F CA -0.238 57.866 58.000 0.172 0.000 1.149 52 F CB 1.858 40.929 39.000 0.118 0.000 1.190 52 F HN 0.465 nan 8.300 nan 0.000 0.533 53 V N -0.040 120.109 119.914 0.391 0.000 3.130 53 V HA 0.708 4.836 4.120 0.014 0.000 0.310 53 V C -3.023 172.930 176.094 -0.235 0.000 1.158 53 V CA -3.157 59.116 62.300 -0.045 0.000 1.029 53 V CB 1.974 33.725 31.823 -0.118 0.000 1.057 53 V HN 0.428 nan 8.190 nan 0.000 0.436 54 P HA 0.342 nan 4.420 nan 0.000 0.271 54 P C 0.661 177.548 177.300 -0.689 0.000 1.220 54 P CA 0.415 62.840 63.100 -1.125 0.000 0.768 54 P CB 1.284 32.199 31.700 -1.308 0.000 0.848 55 A N 4.347 126.679 122.820 -0.813 0.000 1.978 55 A HA -0.170 4.158 4.320 0.014 0.000 0.220 55 A C 2.048 179.202 177.584 -0.718 0.000 1.170 55 A CA 2.064 53.413 52.037 -1.148 0.000 0.636 55 A CB -1.514 16.549 19.000 -1.562 0.000 0.810 55 A HN 0.540 nan 8.150 nan 0.000 0.448 56 A N -2.092 120.472 122.820 -0.428 0.000 2.172 56 A HA 0.005 4.334 4.320 0.014 0.000 0.216 56 A C 1.741 179.348 177.584 0.039 0.000 1.154 56 A CA 0.967 52.898 52.037 -0.177 0.000 0.701 56 A CB -0.681 18.252 19.000 -0.112 0.000 0.789 56 A HN 0.683 nan 8.150 nan 0.000 0.465 57 Y N -0.688 119.491 120.300 -0.202 0.000 2.466 57 Y HA 0.242 4.798 4.550 0.010 0.000 0.272 57 Y C 0.725 176.618 175.900 -0.012 0.000 1.169 57 Y CA -0.056 58.050 58.100 0.009 0.000 1.285 57 Y CB 0.482 38.934 38.460 -0.012 0.000 1.078 57 Y HN 0.243 nan 8.280 nan 0.000 0.523 58 V N -2.081 117.850 119.914 0.028 0.000 3.102 58 V HA 0.582 4.710 4.120 0.014 0.000 0.312 58 V C -1.005 175.096 176.094 0.012 0.000 1.135 58 V CA -1.358 60.964 62.300 0.036 0.000 1.022 58 V CB 2.361 34.241 31.823 0.095 0.000 1.056 58 V HN -0.061 nan 8.190 nan 0.000 0.436 59 K N 1.538 121.980 120.400 0.069 0.000 2.443 59 K HA 0.508 4.836 4.320 0.014 0.000 0.252 59 K C -0.689 175.997 176.600 0.144 0.000 0.933 59 K CA -0.730 55.608 56.287 0.086 0.000 0.792 59 K CB 2.083 34.602 32.500 0.032 0.000 1.185 59 K HN 0.852 nan 8.250 nan 0.000 0.425 60 K N 3.651 124.168 120.400 0.196 0.000 2.401 60 K HA 0.104 4.433 4.320 0.014 0.000 0.278 60 K C -0.254 176.395 176.600 0.083 0.000 1.018 60 K CA 0.046 56.424 56.287 0.152 0.000 0.981 60 K CB 0.492 33.078 32.500 0.142 0.000 0.933 60 K HN 0.470 nan 8.250 nan 0.000 0.477 61 L N 4.903 126.162 121.223 0.060 0.000 2.352 61 L HA 0.095 4.443 4.340 0.014 0.000 0.272 61 L C -0.441 176.445 176.870 0.027 0.000 1.109 61 L CA -0.254 54.608 54.840 0.037 0.000 0.952 61 L CB -0.771 41.306 42.059 0.030 0.000 1.314 61 L HN 0.897 nan 8.230 nan 0.000 0.427 62 D N 0.000 120.416 120.400 0.026 0.000 6.856 62 D HA 0.000 4.648 4.640 0.014 0.000 0.175 62 D CA 0.000 54.010 54.000 0.017 0.000 0.868 62 D CB 0.000 40.806 40.800 0.010 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683