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 2wuk_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLTPNDIHNK TFTKSARGYD EDEVNEFLAQ VRKDYEIVLR KKTELEAKVN DATA SEQUENCE ELDERI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.355 177.300 0.091 0.000 1.155 2 P CA 0.000 63.155 63.100 0.091 0.000 0.800 2 P CB 0.000 31.780 31.700 0.133 0.000 0.726 3 L N 0.751 122.025 121.223 0.083 0.000 2.483 3 L HA 0.430 4.770 4.340 0.000 0.000 0.276 3 L C 1.004 177.879 176.870 0.008 0.000 1.213 3 L CA 0.235 55.067 54.840 -0.013 0.000 0.843 3 L CB 0.303 42.278 42.059 -0.139 0.000 1.107 3 L HN 0.623 nan 8.230 nan 0.000 0.487 4 T N -1.071 113.466 114.554 -0.030 0.000 2.934 4 T HA 0.341 4.691 4.350 0.000 0.000 0.283 4 T C -1.976 172.663 174.700 -0.101 0.000 1.005 4 T CA -1.997 60.111 62.100 0.014 0.000 1.041 4 T CB 1.630 70.513 68.868 0.024 0.000 1.042 4 T HN 0.305 nan 8.240 nan 0.000 0.505 5 P HA -0.095 nan 4.420 nan 0.000 0.216 5 P C 1.322 178.596 177.300 -0.044 0.000 1.150 5 P CA 0.935 63.999 63.100 -0.060 0.000 0.843 5 P CB -0.012 31.714 31.700 0.044 0.000 0.787 6 N N -0.770 117.920 118.700 -0.016 0.000 2.244 6 N HA -0.121 4.619 4.740 0.000 0.000 0.183 6 N C 1.280 176.800 175.510 0.016 0.000 1.016 6 N CA 1.084 54.142 53.050 0.014 0.000 0.866 6 N CB -0.854 37.637 38.487 0.006 0.000 0.980 6 N HN 0.158 nan 8.380 nan 0.000 0.430 7 D N 0.808 121.187 120.400 -0.034 0.000 2.117 7 D HA -0.071 4.569 4.640 0.000 0.000 0.197 7 D C 2.078 178.331 176.300 -0.077 0.000 0.987 7 D CA 0.583 54.549 54.000 -0.057 0.000 0.829 7 D CB -0.154 40.603 40.800 -0.072 0.000 0.961 7 D HN 0.303 nan 8.370 nan 0.000 0.460 8 I N 0.432 120.938 120.570 -0.107 0.000 2.179 8 I HA -0.253 3.917 4.170 0.000 0.000 0.242 8 I C 2.536 178.629 176.117 -0.040 0.000 1.088 8 I CA 1.015 62.250 61.300 -0.109 0.000 1.357 8 I CB -0.353 37.531 38.000 -0.193 0.000 1.051 8 I HN 0.155 nan 8.210 nan 0.000 0.409 9 H N 1.477 120.494 119.070 -0.089 0.000 2.352 9 H HA -0.156 4.400 4.556 0.000 0.000 0.299 9 H C 1.637 176.930 175.328 -0.060 0.000 1.097 9 H CA 1.743 57.756 56.048 -0.059 0.000 1.311 9 H CB 0.158 29.891 29.762 -0.048 0.000 1.377 9 H HN 0.309 nan 8.280 nan 0.000 0.504 10 N N 1.049 119.703 118.700 -0.077 0.000 2.409 10 N HA -0.074 4.666 4.740 0.000 0.000 0.179 10 N C 0.545 175.934 175.510 -0.201 0.000 1.032 10 N CA 0.312 53.284 53.050 -0.130 0.000 0.898 10 N CB -0.115 38.346 38.487 -0.043 0.000 0.971 10 N HN 0.137 nan 8.380 nan 0.000 0.441 11 K N 1.881 122.150 120.400 -0.219 0.000 2.472 11 K HA 0.011 4.331 4.320 0.000 0.000 0.280 11 K C -0.050 176.225 176.600 -0.542 0.000 1.028 11 K CA 0.174 56.249 56.287 -0.352 0.000 1.045 11 K CB 0.006 32.320 32.500 -0.309 0.000 0.902 11 K HN 0.203 nan 8.250 nan 0.000 0.478 12 T N 0.693 114.869 114.554 -0.629 0.000 2.942 12 T HA 0.757 5.107 4.350 0.000 0.000 0.289 12 T C -0.553 173.646 174.700 -0.835 0.000 1.044 12 T CA -0.833 60.920 62.100 -0.578 0.000 1.023 12 T CB 0.659 69.380 68.868 -0.246 0.000 1.123 12 T HN 0.273 nan 8.240 nan 0.000 0.512 13 F N -0.444 119.504 119.950 -0.003 0.000 2.588 13 F HA 0.519 5.046 4.527 -0.001 0.000 0.310 13 F C 0.625 176.427 175.800 0.003 0.000 1.082 13 F CA -1.112 56.892 58.000 0.007 0.000 0.929 13 F CB 2.038 41.053 39.000 0.025 0.000 1.254 13 F HN 0.579 nan 8.300 nan 0.000 0.455 14 T N 1.704 116.370 114.554 0.186 0.000 2.926 14 T HA 0.146 4.496 4.350 0.000 0.000 0.307 14 T C -0.057 174.699 174.700 0.094 0.000 1.059 14 T CA -0.462 61.698 62.100 0.100 0.000 1.122 14 T CB 0.353 69.261 68.868 0.068 0.000 0.972 14 T HN 0.351 nan 8.240 nan 0.000 0.545 15 K N 1.783 122.217 120.400 0.057 0.000 2.174 15 K HA 0.498 4.818 4.320 0.000 0.000 0.275 15 K C -0.123 176.484 176.600 0.011 0.000 1.015 15 K CA -0.399 55.909 56.287 0.035 0.000 0.933 15 K CB 1.032 33.550 32.500 0.029 0.000 1.025 15 K HN 0.449 nan 8.250 nan 0.000 0.463 16 S N 0.532 116.226 115.700 -0.010 0.000 2.638 16 S HA 0.346 4.816 4.470 0.000 0.000 0.302 16 S C 0.928 175.511 174.600 -0.029 0.000 1.096 16 S CA -0.565 57.619 58.200 -0.026 0.000 0.953 16 S CB 1.786 64.955 63.200 -0.052 0.000 1.107 16 S HN 0.731 nan 8.310 nan 0.000 0.503 17 A N 1.402 124.205 122.820 -0.029 0.000 1.892 17 A HA -0.076 4.244 4.320 0.000 0.000 0.218 17 A C 1.121 178.684 177.584 -0.034 0.000 1.188 17 A CA 1.576 53.598 52.037 -0.026 0.000 0.631 17 A CB -0.193 18.792 19.000 -0.025 0.000 0.822 17 A HN 0.650 nan 8.150 nan 0.000 0.447 18 R N -1.716 118.753 120.500 -0.052 0.000 2.561 18 R HA 0.521 4.861 4.340 0.000 0.000 0.297 18 R C -0.155 176.076 176.300 -0.114 0.000 0.969 18 R CA 0.341 56.400 56.100 -0.067 0.000 0.879 18 R CB 1.620 31.881 30.300 -0.065 0.000 1.178 18 R HN 0.470 nan 8.270 nan 0.000 0.445 19 G N 1.709 110.434 108.800 -0.125 0.000 2.731 19 G HA2 0.231 4.191 3.960 0.000 0.000 0.309 19 G HA3 0.231 4.191 3.960 0.000 0.000 0.309 19 G C -1.840 172.956 174.900 -0.174 0.000 1.273 19 G CA -0.497 44.467 45.100 -0.227 0.000 0.798 19 G HN 0.319 nan 8.290 nan 0.000 0.509 20 Y N 1.548 121.801 120.300 -0.079 0.000 2.335 20 Y HA 0.281 4.831 4.550 0.001 0.000 0.331 20 Y C 1.009 176.871 175.900 -0.063 0.000 1.094 20 Y CA -1.241 56.807 58.100 -0.086 0.000 1.253 20 Y CB 0.809 39.188 38.460 -0.134 0.000 1.203 20 Y HN 0.411 nan 8.280 nan 0.000 0.508 21 D N 2.937 123.417 120.400 0.134 0.000 2.581 21 D HA -0.112 4.528 4.640 0.000 0.000 0.238 21 D C 0.463 176.798 176.300 0.059 0.000 1.145 21 D CA 0.366 54.406 54.000 0.066 0.000 0.866 21 D CB 0.786 41.611 40.800 0.042 0.000 1.151 21 D HN 0.710 nan 8.370 nan 0.000 0.500 22 E N 2.653 122.886 120.200 0.055 0.000 2.051 22 E HA -0.169 4.181 4.350 0.000 0.000 0.192 22 E C 1.282 177.916 176.600 0.058 0.000 0.991 22 E CA 1.281 57.718 56.400 0.062 0.000 0.799 22 E CB 0.110 29.847 29.700 0.063 0.000 0.748 22 E HN 0.520 nan 8.360 nan 0.000 0.449 23 D N 0.342 120.769 120.400 0.045 0.000 2.117 23 D HA -0.143 4.497 4.640 0.000 0.000 0.197 23 D C 1.671 177.999 176.300 0.046 0.000 0.987 23 D CA 0.996 55.023 54.000 0.044 0.000 0.829 23 D CB -0.134 40.687 40.800 0.034 0.000 0.961 23 D HN 0.273 nan 8.370 nan 0.000 0.460 24 E N 0.025 120.245 120.200 0.033 0.000 2.077 24 E HA -0.119 4.231 4.350 0.000 0.000 0.193 24 E C 2.238 178.862 176.600 0.041 0.000 0.989 24 E CA 0.672 57.084 56.400 0.020 0.000 0.800 24 E CB 0.071 29.758 29.700 -0.022 0.000 0.746 24 E HN 0.107 nan 8.360 nan 0.000 0.452 25 V N 1.682 121.614 119.914 0.029 0.000 2.307 25 V HA -0.272 3.848 4.120 0.000 0.000 0.245 25 V C 1.735 177.908 176.094 0.132 0.000 1.045 25 V CA 2.059 64.389 62.300 0.050 0.000 1.024 25 V CB -0.607 31.212 31.823 -0.007 0.000 0.651 25 V HN 0.272 nan 8.190 nan 0.000 0.449 26 N N -0.336 118.430 118.700 0.110 0.000 2.188 26 N HA -0.172 4.568 4.740 0.000 0.000 0.184 26 N C 1.823 177.386 175.510 0.088 0.000 1.018 26 N CA 1.253 54.363 53.050 0.100 0.000 0.858 26 N CB -0.086 38.444 38.487 0.072 0.000 0.989 26 N HN 0.578 nan 8.380 nan 0.000 0.426 27 E N 0.096 120.352 120.200 0.093 0.000 2.106 27 E HA -0.169 4.181 4.350 0.000 0.000 0.192 27 E C 1.445 178.114 176.600 0.115 0.000 0.984 27 E CA 0.672 57.125 56.400 0.088 0.000 0.806 27 E CB -0.074 29.674 29.700 0.079 0.000 0.750 27 E HN 0.339 nan 8.360 nan 0.000 0.458 28 F N 1.355 121.304 119.950 -0.002 0.000 2.146 28 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 28 F C 1.832 177.638 175.800 0.010 0.000 1.096 28 F CA 1.135 59.130 58.000 -0.008 0.000 1.275 28 F CB -0.081 38.895 39.000 -0.040 0.000 1.008 28 F HN -0.092 nan 8.300 nan 0.000 0.480 29 L N -0.232 120.969 121.223 -0.036 0.000 2.131 29 L HA -0.171 4.169 4.340 0.000 0.000 0.210 29 L C 2.736 179.540 176.870 -0.110 0.000 1.092 29 L CA 0.982 55.754 54.840 -0.114 0.000 0.759 29 L CB -1.189 40.893 42.059 0.038 0.000 0.903 29 L HN 0.242 nan 8.230 nan 0.000 0.435 30 A N -0.327 122.469 122.820 -0.039 0.000 1.902 30 A HA -0.279 4.041 4.320 0.000 0.000 0.217 30 A C 2.284 179.830 177.584 -0.063 0.000 1.181 30 A CA 1.807 53.839 52.037 -0.008 0.000 0.623 30 A CB -0.519 18.500 19.000 0.033 0.000 0.818 30 A HN 0.483 nan 8.150 nan 0.000 0.443 31 Q N -0.280 119.449 119.800 -0.118 0.000 2.119 31 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 31 Q C 1.932 177.815 176.000 -0.195 0.000 0.972 31 Q CA 1.805 57.527 55.803 -0.135 0.000 0.847 31 Q CB -0.189 28.475 28.738 -0.123 0.000 0.903 31 Q HN 0.402 nan 8.270 nan 0.000 0.433 32 V N 1.076 120.777 119.914 -0.355 0.000 2.295 32 V HA -0.278 3.842 4.120 0.000 0.000 0.246 32 V C 2.539 178.573 176.094 -0.100 0.000 1.049 32 V CA 2.194 64.323 62.300 -0.285 0.000 1.024 32 V CB -0.747 30.835 31.823 -0.402 0.000 0.648 32 V HN 0.412 nan 8.190 nan 0.000 0.447 33 R N 0.268 120.708 120.500 -0.099 0.000 2.091 33 R HA -0.255 4.085 4.340 0.000 0.000 0.238 33 R C 2.431 178.745 176.300 0.024 0.000 1.136 33 R CA 2.298 58.377 56.100 -0.036 0.000 0.959 33 R CB -0.273 30.013 30.300 -0.023 0.000 0.856 33 R HN 0.512 nan 8.270 nan 0.000 0.437 34 K N 0.101 120.500 120.400 -0.002 0.000 2.002 34 K HA -0.167 4.153 4.320 0.000 0.000 0.209 34 K C 1.491 178.108 176.600 0.027 0.000 1.048 34 K CA 2.108 58.400 56.287 0.008 0.000 0.930 34 K CB -0.081 32.415 32.500 -0.008 0.000 0.714 34 K HN 0.144 nan 8.250 nan 0.000 0.438 35 D N -0.477 119.935 120.400 0.021 0.000 2.144 35 D HA -0.166 4.474 4.640 0.000 0.000 0.199 35 D C 1.684 178.019 176.300 0.059 0.000 0.984 35 D CA 0.957 54.972 54.000 0.026 0.000 0.834 35 D CB -0.262 40.544 40.800 0.009 0.000 0.955 35 D HN 0.287 nan 8.370 nan 0.000 0.465 36 Y N 1.395 121.669 120.300 -0.043 0.000 2.163 36 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 36 Y C 2.382 178.267 175.900 -0.024 0.000 1.136 36 Y CA 1.807 59.889 58.100 -0.031 0.000 1.147 36 Y CB 0.040 38.480 38.460 -0.033 0.000 0.987 36 Y HN -0.084 nan 8.280 nan 0.000 0.509 37 E N 0.048 120.360 120.200 0.188 0.000 2.153 37 E HA -0.216 4.134 4.350 0.000 0.000 0.194 37 E C 2.011 178.623 176.600 0.021 0.000 0.988 37 E CA 1.644 58.101 56.400 0.096 0.000 0.811 37 E CB -0.316 29.426 29.700 0.070 0.000 0.746 37 E HN 0.600 nan 8.360 nan 0.000 0.466 38 I N -0.162 120.413 120.570 0.009 0.000 2.252 38 I HA -0.223 3.947 4.170 0.000 0.000 0.245 38 I C 2.446 178.541 176.117 -0.037 0.000 1.102 38 I CA 0.652 61.944 61.300 -0.012 0.000 1.385 38 I CB -0.228 37.767 38.000 -0.008 0.000 1.064 38 I HN 0.122 nan 8.210 nan 0.000 0.414 39 V N 1.252 121.125 119.914 -0.067 0.000 2.295 39 V HA -0.258 3.862 4.120 0.000 0.000 0.246 39 V C 2.338 178.369 176.094 -0.106 0.000 1.049 39 V CA 1.867 64.106 62.300 -0.101 0.000 1.024 39 V CB -0.190 31.537 31.823 -0.160 0.000 0.648 39 V HN 0.319 nan 8.190 nan 0.000 0.447 40 L N -0.158 120.992 121.223 -0.122 0.000 2.012 40 L HA -0.197 4.143 4.340 0.000 0.000 0.210 40 L C 2.832 179.676 176.870 -0.043 0.000 1.073 40 L CA 2.392 57.180 54.840 -0.086 0.000 0.748 40 L CB -0.676 41.353 42.059 -0.050 0.000 0.891 40 L HN 0.323 nan 8.230 nan 0.000 0.431 41 R N 0.426 120.909 120.500 -0.029 0.000 2.081 41 R HA -0.174 4.166 4.340 0.000 0.000 0.235 41 R C 2.318 178.605 176.300 -0.022 0.000 1.131 41 R CA 1.440 57.529 56.100 -0.018 0.000 0.960 41 R CB 0.005 30.298 30.300 -0.012 0.000 0.856 41 R HN 0.274 nan 8.270 nan 0.000 0.436 42 K N 0.251 120.634 120.400 -0.029 0.000 2.097 42 K HA -0.181 4.139 4.320 0.000 0.000 0.205 42 K C 2.117 178.700 176.600 -0.028 0.000 1.050 42 K CA 1.405 57.676 56.287 -0.027 0.000 0.938 42 K CB -0.076 32.406 32.500 -0.029 0.000 0.718 42 K HN 0.156 nan 8.250 nan 0.000 0.442 43 K N 0.764 121.142 120.400 -0.037 0.000 2.025 43 K HA -0.092 4.228 4.320 0.000 0.000 0.207 43 K C 1.956 178.541 176.600 -0.025 0.000 1.049 43 K CA 1.572 57.839 56.287 -0.035 0.000 0.933 43 K CB 0.017 32.489 32.500 -0.047 0.000 0.714 43 K HN -0.050 nan 8.250 nan 0.000 0.438 44 T N 1.609 116.149 114.554 -0.023 0.000 2.746 44 T HA -0.178 4.172 4.350 0.000 0.000 0.267 44 T C 1.587 176.279 174.700 -0.013 0.000 1.039 44 T CA 1.835 63.926 62.100 -0.016 0.000 1.142 44 T CB -0.227 68.633 68.868 -0.012 0.000 0.866 44 T HN 0.594 nan 8.240 nan 0.000 0.444 45 E N 1.158 121.350 120.200 -0.014 0.000 2.072 45 E HA -0.059 4.291 4.350 0.000 0.000 0.191 45 E C 2.279 178.873 176.600 -0.011 0.000 0.985 45 E CA 0.809 57.202 56.400 -0.011 0.000 0.801 45 E CB -0.633 29.060 29.700 -0.011 0.000 0.750 45 E HN 0.350 nan 8.360 nan 0.000 0.452 46 L N 0.849 122.064 121.223 -0.013 0.000 2.017 46 L HA -0.191 4.149 4.340 0.000 0.000 0.208 46 L C 2.410 179.273 176.870 -0.011 0.000 1.073 46 L CA 1.923 56.756 54.840 -0.012 0.000 0.745 46 L CB -0.258 41.792 42.059 -0.015 0.000 0.894 46 L HN 0.273 nan 8.230 nan 0.000 0.432 47 E N -0.335 119.858 120.200 -0.012 0.000 2.085 47 E HA -0.245 4.105 4.350 0.000 0.000 0.194 47 E C 2.132 178.728 176.600 -0.008 0.000 0.994 47 E CA 1.248 57.642 56.400 -0.010 0.000 0.801 47 E CB -0.153 29.540 29.700 -0.010 0.000 0.743 47 E HN 0.582 nan 8.360 nan 0.000 0.453 48 A N 1.231 124.046 122.820 -0.008 0.000 1.930 48 A HA -0.208 4.112 4.320 0.000 0.000 0.217 48 A C 1.957 179.538 177.584 -0.006 0.000 1.175 48 A CA 1.472 53.505 52.037 -0.006 0.000 0.627 48 A CB -0.224 18.772 19.000 -0.006 0.000 0.815 48 A HN 0.019 nan 8.150 nan 0.000 0.443 49 K N -0.599 119.797 120.400 -0.007 0.000 2.057 49 K HA -0.029 4.291 4.320 0.000 0.000 0.206 49 K C 1.812 178.409 176.600 -0.005 0.000 1.050 49 K CA 1.271 57.554 56.287 -0.006 0.000 0.935 49 K CB -0.257 32.239 32.500 -0.006 0.000 0.715 49 K HN 0.264 nan 8.250 nan 0.000 0.439 50 V N 2.037 121.948 119.914 -0.006 0.000 2.343 50 V HA -0.280 3.840 4.120 0.000 0.000 0.247 50 V C 2.166 178.258 176.094 -0.005 0.000 1.051 50 V CA 1.822 64.119 62.300 -0.005 0.000 1.036 50 V CB -0.564 31.255 31.823 -0.006 0.000 0.654 50 V HN 0.495 nan 8.190 nan 0.000 0.451 51 N N 0.246 118.943 118.700 -0.005 0.000 2.142 51 N HA -0.211 4.529 4.740 0.000 0.000 0.186 51 N C 1.844 177.352 175.510 -0.004 0.000 1.023 51 N CA 1.730 54.777 53.050 -0.004 0.000 0.852 51 N CB 0.032 38.516 38.487 -0.004 0.000 0.998 51 N HN 0.610 nan 8.380 nan 0.000 0.424 52 E N 0.337 120.535 120.200 -0.004 0.000 2.153 52 E HA -0.174 4.176 4.350 0.000 0.000 0.194 52 E C 1.919 178.517 176.600 -0.003 0.000 0.988 52 E CA 0.708 57.106 56.400 -0.003 0.000 0.811 52 E CB -0.035 29.662 29.700 -0.004 0.000 0.746 52 E HN 0.263 nan 8.360 nan 0.000 0.466 53 L N 1.008 122.229 121.223 -0.003 0.000 2.072 53 L HA -0.113 4.227 4.340 0.000 0.000 0.205 53 L C 1.772 178.640 176.870 -0.003 0.000 1.079 53 L CA 1.909 56.747 54.840 -0.003 0.000 0.752 53 L CB -0.214 41.843 42.059 -0.003 0.000 0.906 53 L HN -0.051 nan 8.230 nan 0.000 0.436 54 D N -0.830 119.569 120.400 -0.003 0.000 2.178 54 D HA -0.173 4.467 4.640 0.000 0.000 0.202 54 D C 1.888 178.186 176.300 -0.002 0.000 0.974 54 D CA 0.811 54.809 54.000 -0.003 0.000 0.841 54 D CB 0.096 40.894 40.800 -0.003 0.000 0.953 54 D HN 0.382 nan 8.370 nan 0.000 0.478 55 E N -0.076 120.122 120.200 -0.002 0.000 2.333 55 E HA -0.101 4.249 4.350 0.000 0.000 0.198 55 E C 1.686 178.285 176.600 -0.002 0.000 1.007 55 E CA 0.513 56.911 56.400 -0.002 0.000 0.845 55 E CB 0.048 29.746 29.700 -0.002 0.000 0.766 55 E HN 0.385 nan 8.360 nan 0.000 0.507 56 R N 0.036 120.534 120.500 -0.002 0.000 2.300 56 R HA 0.252 4.592 4.340 0.000 0.000 0.199 56 R C 1.312 177.611 176.300 -0.002 0.000 0.920 56 R CA -0.033 56.066 56.100 -0.002 0.000 1.046 56 R CB 0.458 30.756 30.300 -0.002 0.000 0.984 56 R HN 0.167 nan 8.270 nan 0.000 0.493 57 I N 0.000 120.569 120.570 -0.002 0.000 0.000 57 I HA 0.000 4.170 4.170 0.000 0.000 0.000 57 I CA 0.000 61.299 61.300 -0.002 0.000 0.000 57 I CB 0.000 37.999 38.000 -0.002 0.000 0.000 57 I HN 0.000 nan 8.210 nan 0.000 0.000