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 2hnt_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.014 0.000 1.063 16 I CA 0.000 61.309 61.300 0.015 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 5.737 125.658 119.914 0.012 0.000 2.488 17 V HA 0.234 4.359 4.120 0.008 0.000 0.277 17 V C 1.068 177.169 176.094 0.012 0.000 1.046 17 V CA -0.216 62.090 62.300 0.011 0.000 0.986 17 V CB 0.776 32.604 31.823 0.008 0.000 0.989 17 V HN 0.866 nan 8.190 nan 0.000 0.475 18 E N 2.134 122.341 120.200 0.012 0.000 2.403 18 E HA -0.204 4.151 4.350 0.008 0.000 0.241 18 E C 0.711 177.320 176.600 0.015 0.000 1.201 18 E CA 0.987 57.395 56.400 0.012 0.000 0.721 18 E CB -0.796 28.910 29.700 0.010 0.000 1.245 18 E HN 1.040 nan 8.360 nan 0.000 0.392 19 G N -0.275 108.535 108.800 0.018 0.000 2.641 19 G HA2 0.649 4.614 3.960 0.008 0.000 0.239 19 G HA3 0.649 4.614 3.960 0.008 0.000 0.239 19 G C -0.070 174.844 174.900 0.024 0.000 1.402 19 G CA 0.367 45.479 45.100 0.021 0.000 1.046 19 G HN 0.345 nan 8.290 nan 0.000 0.565 20 S N -1.196 114.522 115.700 0.030 0.000 2.618 20 S HA 0.506 4.981 4.470 0.008 0.000 0.277 20 S C -1.656 172.973 174.600 0.049 0.000 1.138 20 S CA -0.876 57.344 58.200 0.034 0.000 0.844 20 S CB 1.876 65.094 63.200 0.031 0.000 1.127 20 S HN 0.481 nan 8.310 nan 0.000 0.474 21 D N 1.757 122.191 120.400 0.056 0.000 2.390 21 D HA 0.542 5.186 4.640 0.008 0.000 0.249 21 D C 0.787 177.158 176.300 0.118 0.000 1.144 21 D CA -0.128 53.925 54.000 0.089 0.000 0.880 21 D CB 0.571 41.406 40.800 0.058 0.000 1.182 21 D HN 0.833 nan 8.370 nan 0.000 0.451 22 A N 2.793 125.743 122.820 0.215 0.000 2.261 22 A HA 0.324 4.649 4.320 0.008 0.000 0.275 22 A C 0.163 177.908 177.584 0.269 0.000 1.246 22 A CA -0.325 51.853 52.037 0.235 0.000 0.810 22 A CB 0.176 19.250 19.000 0.123 0.000 1.168 22 A HN 0.672 nan 8.150 nan 0.000 0.506 23 E N -0.849 119.505 120.200 0.257 0.000 2.238 23 E HA 0.480 4.835 4.350 0.008 0.000 0.267 23 E C -1.137 175.572 176.600 0.182 0.000 0.887 23 E CA -0.656 55.819 56.400 0.126 0.000 0.769 23 E CB 1.691 31.425 29.700 0.058 0.000 1.187 23 E HN 0.485 nan 8.360 nan 0.000 0.416 24 I N 2.479 123.074 120.570 0.041 0.000 2.919 24 I HA -0.061 4.113 4.170 0.008 0.000 0.299 24 I C 1.432 177.585 176.117 0.060 0.000 1.221 24 I CA 1.375 62.709 61.300 0.056 0.000 1.424 24 I CB -0.383 37.595 38.000 -0.036 0.000 1.358 24 I HN 0.998 nan 8.210 nan 0.000 0.551 25 G N 4.631 113.462 108.800 0.052 0.000 2.308 25 G HA2 -0.361 3.604 3.960 0.008 0.000 0.221 25 G HA3 -0.361 3.604 3.960 0.008 0.000 0.221 25 G C 0.886 175.711 174.900 -0.125 0.000 1.032 25 G CA 0.384 45.456 45.100 -0.047 0.000 0.623 25 G HN 0.611 nan 8.290 nan 0.000 0.506 26 M N 0.788 120.343 119.600 -0.075 0.000 2.116 26 M HA 0.011 4.495 4.480 0.008 0.000 0.255 26 M C 1.281 177.425 176.300 -0.260 0.000 1.075 26 M CA 2.427 57.667 55.300 -0.099 0.000 1.087 26 M CB -0.048 32.540 32.600 -0.021 0.000 1.340 26 M HN 0.372 nan 8.290 nan 0.000 0.402 27 S N -0.517 114.912 115.700 -0.453 0.000 2.158 27 S HA 0.352 4.827 4.470 0.008 0.000 0.160 27 S C -2.156 171.820 174.600 -1.040 0.000 1.693 27 S CA -1.336 56.393 58.200 -0.784 0.000 1.251 27 S CB 0.714 63.692 63.200 -0.370 0.000 1.153 27 S HN 0.204 nan 8.310 nan 0.000 0.439 28 P HA 0.132 nan 4.420 nan 0.000 0.240 28 P C 0.678 177.641 177.300 -0.562 0.000 1.190 28 P CA 0.228 62.854 63.100 -0.790 0.000 0.781 28 P CB -0.171 31.190 31.700 -0.565 0.000 0.931 29 W N -1.179 120.122 121.300 0.001 0.000 3.139 29 W HA 0.361 5.022 4.660 0.002 0.000 0.260 29 W C 0.493 177.015 176.519 0.005 0.000 1.312 29 W CA -0.491 56.859 57.345 0.009 0.000 1.606 29 W CB -1.584 27.883 29.460 0.010 0.000 1.118 29 W HN -0.173 nan 8.180 nan 0.000 0.675 30 Q N 2.220 121.944 119.800 -0.127 0.000 2.257 30 Q HA 0.215 4.559 4.340 0.008 0.000 0.273 30 Q C -0.800 175.205 176.000 0.008 0.000 1.153 30 Q CA 0.360 56.147 55.803 -0.026 0.000 0.922 30 Q CB 0.340 28.994 28.738 -0.140 0.000 1.242 30 Q HN 0.119 nan 8.270 nan 0.000 0.409 31 V N 5.949 125.901 119.914 0.063 0.000 2.495 31 V HA 0.426 4.551 4.120 0.008 0.000 0.298 31 V C -0.149 175.986 176.094 0.068 0.000 1.031 31 V CA -0.657 61.685 62.300 0.070 0.000 0.871 31 V CB 1.859 33.733 31.823 0.085 0.000 0.988 31 V HN 0.802 nan 8.190 nan 0.000 0.432 32 M N 5.308 124.966 119.600 0.096 0.000 2.047 32 M HA 0.436 4.921 4.480 0.008 0.000 0.342 32 M C -0.618 175.759 176.300 0.129 0.000 1.058 32 M CA -0.259 55.103 55.300 0.103 0.000 0.991 32 M CB 1.201 33.940 32.600 0.232 0.000 1.474 32 M HN 0.460 nan 8.290 nan 0.000 0.419 33 L N 3.851 125.091 121.223 0.027 0.000 2.410 33 L HA 0.324 4.669 4.340 0.008 0.000 0.273 33 L C -1.005 175.854 176.870 -0.018 0.000 1.144 33 L CA 0.441 55.303 54.840 0.037 0.000 0.863 33 L CB 0.301 42.349 42.059 -0.019 0.000 1.140 33 L HN 0.572 nan 8.230 nan 0.000 0.463 34 F N 3.117 123.065 119.950 -0.002 0.000 2.661 34 F HA 0.511 5.043 4.527 0.007 0.000 0.347 34 F C 0.690 176.489 175.800 -0.002 0.000 1.086 34 F CA -0.533 57.466 58.000 -0.001 0.000 1.016 34 F CB 1.504 40.504 39.000 -0.001 0.000 1.368 34 F HN 0.395 nan 8.300 nan 0.000 0.505 35 R N -0.327 120.336 120.500 0.271 0.000 1.888 35 R HA 0.487 4.832 4.340 0.008 0.000 0.123 35 R C -0.297 176.063 176.300 0.100 0.000 1.949 35 R CA 0.689 56.870 56.100 0.134 0.000 1.713 35 R CB 0.445 30.805 30.300 0.101 0.000 1.367 35 R HN 0.611 nan 8.270 nan 0.000 0.489 36 S N 0.449 116.172 115.700 0.038 0.000 3.594 36 S HA -0.014 4.460 4.470 0.008 0.000 0.279 36 S C -2.306 172.310 174.600 0.027 0.000 1.238 36 S CA -0.273 57.943 58.200 0.026 0.000 0.753 36 S CB -1.314 61.900 63.200 0.024 0.000 0.919 36 S HN 0.629 nan 8.310 nan 0.000 0.669 37 P HA 0.229 nan 4.420 nan 0.000 0.288 37 P C -0.125 177.208 177.300 0.056 0.000 1.291 37 P CA -0.361 62.759 63.100 0.033 0.000 0.766 37 P CB 0.244 31.963 31.700 0.031 0.000 1.242 38 Q N 0.515 120.355 119.800 0.066 0.000 2.296 38 Q HA 0.161 4.506 4.340 0.008 0.000 0.262 38 Q C -0.537 175.572 176.000 0.182 0.000 0.981 38 Q CA 0.122 56.001 55.803 0.127 0.000 0.905 38 Q CB 0.375 29.157 28.738 0.073 0.000 1.186 38 Q HN 0.411 nan 8.270 nan 0.000 0.399 39 E N 5.311 125.670 120.200 0.265 0.000 2.428 39 E HA 0.113 4.467 4.350 0.008 0.000 0.307 39 E C -1.520 175.080 176.600 -0.000 0.000 0.902 39 E CA -0.386 56.101 56.400 0.145 0.000 0.799 39 E CB 1.074 30.811 29.700 0.062 0.000 1.351 39 E HN 0.775 nan 8.360 nan 0.000 0.392 40 L N 6.635 127.650 121.223 -0.346 0.000 2.534 40 L HA 0.065 4.409 4.340 0.008 0.000 0.271 40 L C 0.396 177.031 176.870 -0.392 0.000 1.178 40 L CA 0.233 54.505 54.840 -0.946 0.000 0.907 40 L CB 0.373 41.845 42.059 -0.978 0.000 1.164 40 L HN 0.788 nan 8.230 nan 0.000 0.482 41 L N 4.908 125.951 121.223 -0.300 0.000 2.349 41 L HA 0.142 4.486 4.340 0.008 0.000 0.200 41 L C 0.780 177.574 176.870 -0.127 0.000 1.064 41 L CA 0.258 55.007 54.840 -0.152 0.000 0.821 41 L CB 0.236 42.239 42.059 -0.093 0.000 1.027 41 L HN 0.607 nan 8.230 nan 0.000 0.476 42 c N -1.570 116.944 118.600 -0.145 0.000 3.295 42 c HA 0.810 5.385 4.570 0.008 0.000 0.370 42 c C 0.344 174.375 174.090 -0.099 0.000 1.974 42 c CA -0.486 55.780 56.329 -0.105 0.000 1.282 42 c CB 1.365 43.812 42.510 -0.104 0.000 2.380 42 c HN 0.453 nan 8.230 nan 0.000 0.443 43 G N -0.636 108.129 108.800 -0.059 0.000 3.015 43 G HA2 0.953 4.917 3.960 0.008 0.000 0.281 43 G HA3 0.953 4.917 3.960 0.008 0.000 0.281 43 G C -1.180 173.718 174.900 -0.004 0.000 1.386 43 G CA 0.251 45.337 45.100 -0.023 0.000 0.959 43 G HN 1.671 nan 8.290 nan 0.000 0.522 44 A N -1.197 121.642 122.820 0.031 0.000 2.375 44 A HA 0.874 5.199 4.320 0.008 0.000 0.299 44 A C -0.590 177.052 177.584 0.096 0.000 1.044 44 A CA 0.356 52.423 52.037 0.049 0.000 0.585 44 A CB 0.750 19.777 19.000 0.046 0.000 1.438 44 A HN 2.370 nan 8.150 nan 0.000 0.574 45 S N -0.289 115.478 115.700 0.113 0.000 2.556 45 S HA 0.671 5.146 4.470 0.008 0.000 0.271 45 S C -1.131 173.569 174.600 0.166 0.000 1.135 45 S CA -0.663 57.643 58.200 0.177 0.000 0.858 45 S CB 1.605 64.919 63.200 0.189 0.000 1.114 45 S HN 1.549 nan 8.310 nan 0.000 0.468 46 L N 3.822 125.172 121.223 0.211 0.000 2.325 46 L HA 0.404 4.748 4.340 0.008 0.000 0.284 46 L C 0.699 177.686 176.870 0.195 0.000 1.089 46 L CA -0.314 54.641 54.840 0.191 0.000 0.836 46 L CB 0.366 42.531 42.059 0.178 0.000 1.184 46 L HN 0.969 nan 8.230 nan 0.000 0.444 47 I N 1.385 122.058 120.570 0.172 0.000 3.968 47 I HA 0.224 4.399 4.170 0.008 0.000 0.328 47 I C 0.629 176.832 176.117 0.143 0.000 1.290 47 I CA -0.025 61.349 61.300 0.124 0.000 1.163 47 I CB 0.628 38.675 38.000 0.078 0.000 1.024 47 I HN 0.548 nan 8.210 nan 0.000 0.413 48 S N 0.895 116.709 115.700 0.190 0.000 2.694 48 S HA 0.148 4.622 4.470 0.008 0.000 0.273 48 S C -0.424 174.265 174.600 0.148 0.000 1.180 48 S CA 0.085 58.400 58.200 0.191 0.000 0.864 48 S CB 0.712 64.087 63.200 0.292 0.000 1.198 48 S HN 0.379 nan 8.310 nan 0.000 0.499 49 D N 0.255 120.724 120.400 0.116 0.000 2.333 49 D HA 0.127 4.771 4.640 0.008 0.000 0.208 49 D C 0.854 177.150 176.300 -0.007 0.000 0.984 49 D CA 0.230 54.262 54.000 0.053 0.000 0.873 49 D CB -0.034 40.791 40.800 0.041 0.000 0.935 49 D HN 0.369 nan 8.370 nan 0.000 0.521 50 R N -0.664 119.818 120.500 -0.029 0.000 2.698 50 R HA 0.218 4.563 4.340 0.008 0.000 0.422 50 R C -1.376 174.504 176.300 -0.701 0.000 1.073 50 R CA -0.288 55.636 56.100 -0.293 0.000 1.054 50 R CB 0.282 30.401 30.300 -0.302 0.000 1.373 50 R HN 0.057 nan 8.270 nan 0.000 0.593 51 W N -0.248 121.065 121.300 0.022 0.000 3.439 51 W HA 0.370 5.034 4.660 0.007 0.000 0.323 51 W C -0.770 175.765 176.519 0.026 0.000 1.174 51 W CA -0.656 56.701 57.345 0.020 0.000 1.224 51 W CB 1.775 31.245 29.460 0.016 0.000 1.348 51 W HN -0.330 nan 8.180 nan 0.000 0.498 52 V N 4.188 124.292 119.914 0.317 0.000 2.680 52 V HA 0.536 4.661 4.120 0.008 0.000 0.309 52 V C -1.078 175.135 176.094 0.199 0.000 1.052 52 V CA -1.062 61.355 62.300 0.195 0.000 0.908 52 V CB 1.787 33.675 31.823 0.107 0.000 1.001 52 V HN 0.351 nan 8.190 nan 0.000 0.431 53 L N 3.398 124.701 121.223 0.132 0.000 2.322 53 L HA 0.870 5.215 4.340 0.008 0.000 0.281 53 L C -0.093 176.810 176.870 0.054 0.000 1.014 53 L CA 0.758 55.647 54.840 0.083 0.000 0.815 53 L CB 1.908 43.996 42.059 0.050 0.000 1.247 53 L HN 0.859 nan 8.230 nan 0.000 0.421 54 T N 2.624 117.198 114.554 0.033 0.000 2.787 54 T HA 0.751 5.106 4.350 0.008 0.000 0.297 54 T C -1.245 173.436 174.700 -0.031 0.000 1.221 54 T CA -0.167 61.930 62.100 -0.004 0.000 1.006 54 T CB 1.487 70.349 68.868 -0.010 0.000 1.328 54 T HN 0.742 nan 8.240 nan 0.000 0.509 55 A N 1.086 123.852 122.820 -0.090 0.000 2.409 55 A HA 0.628 4.952 4.320 0.008 0.000 0.267 55 A C 1.541 179.026 177.584 -0.165 0.000 1.127 55 A CA 0.342 52.295 52.037 -0.141 0.000 0.795 55 A CB -0.108 18.657 19.000 -0.393 0.000 1.061 55 A HN 1.099 nan 8.150 nan 0.000 0.502 56 A N 2.093 124.882 122.820 -0.051 0.000 1.948 56 A HA -0.220 4.105 4.320 0.008 0.000 0.220 56 A C 1.782 179.362 177.584 -0.007 0.000 1.177 56 A CA 1.877 53.908 52.037 -0.010 0.000 0.636 56 A CB -1.024 17.997 19.000 0.036 0.000 0.815 56 A HN 1.126 nan 8.150 nan 0.000 0.449 57 H N -2.307 116.768 119.070 0.008 0.000 2.563 57 H HA 0.034 4.595 4.556 0.007 0.000 0.272 57 H C 1.394 176.724 175.328 0.003 0.000 1.005 57 H CA 1.025 57.075 56.048 0.005 0.000 1.171 57 H CB -0.507 29.256 29.762 0.002 0.000 1.351 57 H HN 0.430 nan 8.280 nan 0.000 0.602 58 c N 0.884 119.302 118.600 -0.302 0.000 2.674 58 c HA 0.312 4.887 4.570 0.008 0.000 0.276 58 c C 1.393 175.439 174.090 -0.073 0.000 1.300 58 c CA -0.424 55.772 56.329 -0.222 0.000 1.732 58 c CB -0.161 42.199 42.510 -0.250 0.000 2.076 58 c HN 0.380 nan 8.230 nan 0.000 0.548 59 L N 1.132 122.325 121.223 -0.051 0.000 2.416 59 L HA 0.410 4.754 4.340 0.008 0.000 0.262 59 L C 0.695 177.570 176.870 0.008 0.000 1.093 59 L CA 0.093 54.925 54.840 -0.013 0.000 0.801 59 L CB 1.074 43.128 42.059 -0.007 0.000 1.191 59 L HN 0.219 nan 8.230 nan 0.000 0.459 60 T N -3.121 111.441 114.554 0.014 0.000 2.948 60 T HA 0.270 4.625 4.350 0.008 0.000 0.285 60 T C 0.718 175.425 174.700 0.011 0.000 1.019 60 T CA -0.785 61.323 62.100 0.013 0.000 1.013 60 T CB 1.650 70.525 68.868 0.011 0.000 1.117 60 T HN 0.519 nan 8.240 nan 0.000 0.533 61 E N 1.123 121.328 120.200 0.008 0.000 2.086 61 E HA -0.267 4.088 4.350 0.008 0.000 0.205 61 E C 1.900 178.502 176.600 0.003 0.000 1.027 61 E CA 1.945 58.347 56.400 0.003 0.000 0.830 61 E CB -0.747 28.950 29.700 -0.005 0.000 0.751 61 E HN 0.803 nan 8.360 nan 0.000 0.456 62 N N 0.577 119.279 118.700 0.004 0.000 2.132 62 N HA -0.202 4.542 4.740 0.008 0.000 0.191 62 N C 1.061 176.576 175.510 0.009 0.000 1.015 62 N CA 1.734 54.786 53.050 0.004 0.000 0.864 62 N CB -0.135 38.355 38.487 0.004 0.000 1.006 62 N HN 0.107 nan 8.380 nan 0.000 0.430 63 D N -0.734 119.674 120.400 0.013 0.000 2.219 63 D HA -0.008 4.636 4.640 0.008 0.000 0.205 63 D C 0.235 176.552 176.300 0.028 0.000 0.970 63 D CA 0.812 54.824 54.000 0.019 0.000 0.851 63 D CB 0.200 41.011 40.800 0.019 0.000 0.943 63 D HN 0.347 nan 8.370 nan 0.000 0.488 64 L N -0.590 120.649 121.223 0.028 0.000 2.283 64 L HA 0.534 4.879 4.340 0.008 0.000 0.259 64 L C -0.406 176.486 176.870 0.036 0.000 1.027 64 L CA -0.866 54.001 54.840 0.045 0.000 0.828 64 L CB 2.180 44.264 42.059 0.041 0.000 1.380 64 L HN -0.303 nan 8.230 nan 0.000 0.425 65 L N 0.526 121.782 121.223 0.056 0.000 2.350 65 L HA 0.789 5.134 4.340 0.008 0.000 0.260 65 L C -1.148 175.766 176.870 0.075 0.000 1.015 65 L CA -0.994 53.868 54.840 0.037 0.000 0.821 65 L CB 2.686 44.749 42.059 0.006 0.000 1.370 65 L HN 0.258 nan 8.230 nan 0.000 0.416 66 V N 0.806 120.751 119.914 0.052 0.000 2.769 66 V HA 0.555 4.680 4.120 0.008 0.000 0.312 66 V C -0.696 175.432 176.094 0.057 0.000 1.061 66 V CA -0.842 61.508 62.300 0.085 0.000 0.931 66 V CB 2.064 33.920 31.823 0.055 0.000 1.010 66 V HN 0.677 nan 8.190 nan 0.000 0.433 67 R N 3.344 123.904 120.500 0.099 0.000 2.320 67 R HA 0.661 5.005 4.340 0.008 0.000 0.319 67 R C -0.915 175.417 176.300 0.055 0.000 0.969 67 R CA -0.422 55.704 56.100 0.042 0.000 0.857 67 R CB 1.272 31.574 30.300 0.004 0.000 1.160 67 R HN 0.589 nan 8.270 nan 0.000 0.491 68 I N 0.812 121.396 120.570 0.024 0.000 3.021 68 I HA 0.186 4.360 4.170 0.008 0.000 0.303 68 I C 1.449 177.570 176.117 0.007 0.000 1.044 68 I CA 0.011 61.322 61.300 0.019 0.000 1.266 68 I CB 0.742 38.750 38.000 0.015 0.000 1.447 68 I HN 0.842 nan 8.210 nan 0.000 0.593 69 G N 2.251 111.046 108.800 -0.008 0.000 2.449 69 G HA2 -0.324 3.641 3.960 0.008 0.000 0.304 69 G HA3 -0.324 3.641 3.960 0.008 0.000 0.304 69 G C 0.222 175.124 174.900 0.003 0.000 0.962 69 G CA 0.486 45.573 45.100 -0.021 0.000 0.943 69 G HN 0.690 nan 8.290 nan 0.000 0.514 70 K N -0.300 120.115 120.400 0.024 0.000 2.185 70 K HA 0.455 4.780 4.320 0.008 0.000 0.269 70 K C -0.610 176.054 176.600 0.107 0.000 0.987 70 K CA -0.948 55.374 56.287 0.058 0.000 0.865 70 K CB 0.635 33.178 32.500 0.071 0.000 1.090 70 K HN 0.194 nan 8.250 nan 0.000 0.450 71 H N 3.152 122.213 119.070 -0.016 0.000 2.439 71 H HA 0.161 4.722 4.556 0.008 0.000 0.228 71 H C -0.550 174.774 175.328 -0.007 0.000 1.423 71 H CA 0.083 56.120 56.048 -0.019 0.000 1.386 71 H CB -0.435 29.301 29.762 -0.044 0.000 1.641 71 H HN 0.881 nan 8.280 nan 0.000 0.508 72 S N 0.000 115.796 115.700 0.161 0.000 2.498 72 S HA 0.000 4.475 4.470 0.008 0.000 0.327 72 S CA 0.000 58.243 58.200 0.073 0.000 1.107 72 S CB 0.000 63.251 63.200 0.085 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517