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 1hdd_1_D DATA FIRST_RESID 3 DATA SEQUENCE RPRTAFSSEQ LARLKREFNE NRYLTERRRQ QLSSELGLNE AQIKIWFQNK DATA SEQUENCE RAKIKKS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.302 176.300 0.004 0.000 0.893 3 R CA 0.000 56.107 56.100 0.011 0.000 0.921 3 R CB 0.000 30.314 30.300 0.023 0.000 0.687 4 P HA 0.271 nan 4.420 nan 0.000 0.265 4 P C -0.289 176.994 177.300 -0.029 0.000 1.193 4 P CA -0.517 62.573 63.100 -0.016 0.000 0.765 4 P CB 0.572 32.260 31.700 -0.020 0.000 0.823 5 R N 1.414 121.893 120.500 -0.034 0.000 2.538 5 R HA 0.208 4.548 4.340 0.000 0.000 0.282 5 R C 0.046 176.288 176.300 -0.097 0.000 1.009 5 R CA 0.791 56.858 56.100 -0.055 0.000 1.063 5 R CB 0.142 30.415 30.300 -0.045 0.000 0.945 5 R HN 0.528 nan 8.270 nan 0.000 0.414 6 T N 1.366 115.819 114.554 -0.169 0.000 2.773 6 T HA 0.776 5.126 4.350 0.000 0.000 0.278 6 T C -1.299 173.152 174.700 -0.415 0.000 1.011 6 T CA -0.580 61.371 62.100 -0.248 0.000 1.014 6 T CB 1.850 70.586 68.868 -0.220 0.000 1.293 6 T HN 0.663 nan 8.240 nan 0.000 0.554 7 A N 0.820 123.368 122.820 -0.453 0.000 2.437 7 A HA 0.737 5.057 4.320 0.000 0.000 0.293 7 A C -1.300 176.046 177.584 -0.397 0.000 1.038 7 A CA -0.736 51.028 52.037 -0.455 0.000 0.708 7 A CB 0.531 19.414 19.000 -0.194 0.000 1.251 7 A HN 0.649 nan 8.150 nan 0.000 0.409 8 F N 2.063 122.005 119.950 -0.014 0.000 2.399 8 F HA 0.444 4.971 4.527 0.000 0.000 0.342 8 F C 1.488 177.264 175.800 -0.040 0.000 1.106 8 F CA 0.049 58.021 58.000 -0.046 0.000 1.196 8 F CB 1.430 40.375 39.000 -0.091 0.000 1.163 8 F HN 0.639 nan 8.300 nan 0.000 0.547 9 S N 0.566 116.360 115.700 0.156 0.000 2.614 9 S HA 0.120 4.590 4.470 0.000 0.000 0.265 9 S C 0.844 175.482 174.600 0.062 0.000 1.303 9 S CA -0.742 57.502 58.200 0.073 0.000 1.000 9 S CB 1.332 64.556 63.200 0.041 0.000 0.935 9 S HN 0.605 nan 8.310 nan 0.000 0.551 10 S N 0.221 115.943 115.700 0.037 0.000 2.515 10 S HA -0.016 4.454 4.470 0.000 0.000 0.231 10 S C 1.552 176.150 174.600 -0.002 0.000 0.987 10 S CA 0.569 58.782 58.200 0.022 0.000 0.936 10 S CB -0.370 62.842 63.200 0.021 0.000 0.766 10 S HN 0.787 nan 8.310 nan 0.000 0.528 11 E N 0.708 120.907 120.200 -0.003 0.000 2.216 11 E HA -0.077 4.273 4.350 0.000 0.000 0.192 11 E C 2.023 178.598 176.600 -0.041 0.000 0.988 11 E CA 0.667 57.058 56.400 -0.016 0.000 0.834 11 E CB 0.112 29.807 29.700 -0.008 0.000 0.772 11 E HN 0.573 nan 8.360 nan 0.000 0.479 12 Q N -0.101 119.670 119.800 -0.049 0.000 2.200 12 Q HA -0.015 4.325 4.340 0.000 0.000 0.197 12 Q C 2.097 177.959 176.000 -0.231 0.000 0.953 12 Q CA 0.254 55.987 55.803 -0.117 0.000 0.851 12 Q CB 0.014 28.706 28.738 -0.076 0.000 0.938 12 Q HN 0.109 nan 8.270 nan 0.000 0.488 13 L N 0.850 121.963 121.223 -0.184 0.000 2.187 13 L HA -0.122 4.218 4.340 0.000 0.000 0.213 13 L C 1.850 178.591 176.870 -0.216 0.000 1.100 13 L CA 1.747 56.425 54.840 -0.270 0.000 0.765 13 L CB -0.336 41.690 42.059 -0.055 0.000 0.904 13 L HN 0.189 nan 8.230 nan 0.000 0.437 14 A N -1.516 121.233 122.820 -0.118 0.000 2.275 14 A HA 0.036 4.356 4.320 0.000 0.000 0.212 14 A C 2.202 179.740 177.584 -0.076 0.000 1.201 14 A CA 0.575 52.573 52.037 -0.066 0.000 0.843 14 A CB -0.359 18.627 19.000 -0.024 0.000 0.873 14 A HN 0.424 nan 8.150 nan 0.000 0.492 15 R N -0.543 119.881 120.500 -0.127 0.000 2.237 15 R HA 0.312 4.652 4.340 0.000 0.000 0.195 15 R C 1.389 177.622 176.300 -0.112 0.000 0.956 15 R CA 0.623 56.668 56.100 -0.092 0.000 1.029 15 R CB -0.412 29.833 30.300 -0.092 0.000 0.972 15 R HN 0.404 nan 8.270 nan 0.000 0.493 16 L N 0.419 121.469 121.223 -0.288 0.000 2.044 16 L HA -0.022 4.318 4.340 0.000 0.000 0.205 16 L C 1.739 178.512 176.870 -0.162 0.000 1.075 16 L CA 1.481 56.058 54.840 -0.440 0.000 0.747 16 L CB -0.255 40.982 42.059 -1.370 0.000 0.903 16 L HN 0.181 nan 8.230 nan 0.000 0.435 17 K N 0.025 120.372 120.400 -0.088 0.000 2.362 17 K HA -0.105 4.215 4.320 0.000 0.000 0.200 17 K C 2.326 179.025 176.600 0.165 0.000 1.046 17 K CA 1.055 57.467 56.287 0.207 0.000 0.952 17 K CB -0.208 32.395 32.500 0.171 0.000 0.753 17 K HN 0.273 nan 8.250 nan 0.000 0.466 18 R N 1.376 121.928 120.500 0.086 0.000 2.210 18 R HA 0.042 4.382 4.340 0.000 0.000 0.203 18 R C 1.684 178.044 176.300 0.101 0.000 1.010 18 R CA 0.714 56.860 56.100 0.077 0.000 1.008 18 R CB -0.403 29.921 30.300 0.040 0.000 0.923 18 R HN 0.120 nan 8.270 nan 0.000 0.469 19 E N -0.625 119.665 120.200 0.150 0.000 2.190 19 E HA 0.037 4.387 4.350 0.000 0.000 0.191 19 E C 1.211 177.953 176.600 0.237 0.000 0.978 19 E CA 0.541 57.068 56.400 0.212 0.000 0.839 19 E CB -0.079 29.804 29.700 0.306 0.000 0.787 19 E HN 0.578 nan 8.360 nan 0.000 0.473 20 F N 1.529 121.496 119.950 0.029 0.000 2.771 20 F HA 0.032 4.559 4.527 0.000 0.000 0.299 20 F C 1.547 177.301 175.800 -0.077 0.000 1.177 20 F CA 0.590 58.482 58.000 -0.180 0.000 1.450 20 F CB 0.154 38.975 39.000 -0.298 0.000 1.114 20 F HN -0.087 nan 8.300 nan 0.000 0.587 21 N N -0.295 118.390 118.700 -0.026 0.000 2.348 21 N HA -0.065 4.675 4.740 0.000 0.000 0.183 21 N C 1.368 176.827 175.510 -0.086 0.000 1.094 21 N CA 0.317 53.320 53.050 -0.078 0.000 0.885 21 N CB 0.258 38.759 38.487 0.023 0.000 1.065 21 N HN 0.203 nan 8.380 nan 0.000 0.472 22 E N 0.801 120.981 120.200 -0.033 0.000 2.170 22 E HA 0.120 4.470 4.350 0.000 0.000 0.191 22 E C -0.352 176.236 176.600 -0.021 0.000 0.981 22 E CA 0.581 56.976 56.400 -0.009 0.000 0.830 22 E CB 0.181 29.902 29.700 0.034 0.000 0.775 22 E HN 0.154 nan 8.360 nan 0.000 0.470 23 N N -1.145 117.530 118.700 -0.041 0.000 2.827 23 N HA 0.106 4.846 4.740 0.000 0.000 0.248 23 N C -0.545 174.928 175.510 -0.062 0.000 1.074 23 N CA -0.202 52.843 53.050 -0.009 0.000 1.042 23 N CB 0.682 39.228 38.487 0.098 0.000 1.684 23 N HN -0.168 nan 8.380 nan 0.000 0.542 24 R N 1.376 121.784 120.500 -0.152 0.000 2.276 24 R HA 0.092 4.432 4.340 0.000 0.000 0.203 24 R C -0.131 176.140 176.300 -0.048 0.000 1.017 24 R CA 0.808 56.715 56.100 -0.322 0.000 1.010 24 R CB 0.060 30.055 30.300 -0.508 0.000 0.900 24 R HN 0.433 nan 8.270 nan 0.000 0.469 25 Y N 0.571 120.997 120.300 0.209 0.000 2.331 25 Y HA 0.283 4.833 4.550 0.000 0.000 0.338 25 Y C 0.286 176.317 175.900 0.218 0.000 0.976 25 Y CA -0.916 57.325 58.100 0.235 0.000 1.137 25 Y CB 1.069 39.599 38.460 0.116 0.000 1.172 25 Y HN -0.152 nan 8.280 nan 0.000 0.478 26 L N 2.160 123.518 121.223 0.225 0.000 2.456 26 L HA 0.458 4.798 4.340 0.000 0.000 0.257 26 L C 0.394 177.292 176.870 0.046 0.000 1.162 26 L CA 0.068 54.908 54.840 -0.001 0.000 0.808 26 L CB 1.128 42.974 42.059 -0.355 0.000 1.136 26 L HN 0.618 nan 8.230 nan 0.000 0.466 27 T N -0.371 114.184 114.554 0.002 0.000 2.916 27 T HA 0.152 4.502 4.350 0.000 0.000 0.292 27 T C 0.679 175.370 174.700 -0.015 0.000 1.055 27 T CA -0.541 61.568 62.100 0.015 0.000 1.009 27 T CB 1.852 70.737 68.868 0.028 0.000 1.118 27 T HN 0.661 nan 8.240 nan 0.000 0.497 28 E N 1.183 121.379 120.200 -0.006 0.000 2.033 28 E HA -0.194 4.156 4.350 0.000 0.000 0.199 28 E C 2.131 178.720 176.600 -0.019 0.000 1.011 28 E CA 1.273 57.665 56.400 -0.013 0.000 0.815 28 E CB 0.040 29.738 29.700 -0.003 0.000 0.755 28 E HN 0.375 nan 8.360 nan 0.000 0.451 29 R N 0.614 121.107 120.500 -0.012 0.000 2.120 29 R HA -0.153 4.188 4.340 0.000 0.000 0.234 29 R C 2.359 178.647 176.300 -0.020 0.000 1.123 29 R CA 1.530 57.622 56.100 -0.012 0.000 0.975 29 R CB -0.107 30.189 30.300 -0.006 0.000 0.866 29 R HN 0.008 nan 8.270 nan 0.000 0.446 30 R N 0.034 120.520 120.500 -0.024 0.000 2.200 30 R HA -0.005 4.336 4.340 0.000 0.000 0.208 30 R C 2.168 178.426 176.300 -0.070 0.000 1.033 30 R CA 0.761 56.841 56.100 -0.034 0.000 1.000 30 R CB -0.121 30.169 30.300 -0.016 0.000 0.906 30 R HN 0.069 nan 8.270 nan 0.000 0.462 31 R N 0.225 120.676 120.500 -0.083 0.000 2.073 31 R HA -0.081 4.259 4.340 0.000 0.000 0.229 31 R C 1.966 178.220 176.300 -0.076 0.000 1.120 31 R CA 1.682 57.713 56.100 -0.115 0.000 0.967 31 R CB -0.052 30.188 30.300 -0.099 0.000 0.862 31 R HN 0.380 nan 8.270 nan 0.000 0.436 32 Q N 0.362 120.132 119.800 -0.049 0.000 1.895 32 Q HA -0.273 4.067 4.340 0.000 0.000 0.217 32 Q C 2.165 178.145 176.000 -0.033 0.000 1.003 32 Q CA 2.085 57.868 55.803 -0.033 0.000 0.871 32 Q CB -0.225 28.499 28.738 -0.022 0.000 0.941 32 Q HN 0.388 nan 8.270 nan 0.000 0.421 33 Q N 0.045 119.827 119.800 -0.029 0.000 2.146 33 Q HA -0.266 4.074 4.340 0.000 0.000 0.217 33 Q C 2.108 178.089 176.000 -0.030 0.000 1.023 33 Q CA 1.928 57.717 55.803 -0.024 0.000 0.903 33 Q CB -0.417 28.310 28.738 -0.018 0.000 0.990 33 Q HN 0.407 nan 8.270 nan 0.000 0.413 34 L N -0.591 120.605 121.223 -0.045 0.000 2.201 34 L HA -0.138 4.202 4.340 0.000 0.000 0.212 34 L C 2.507 179.345 176.870 -0.052 0.000 1.105 34 L CA 0.610 55.417 54.840 -0.054 0.000 0.775 34 L CB -0.305 41.706 42.059 -0.081 0.000 0.913 34 L HN 0.155 nan 8.230 nan 0.000 0.440 35 S N -0.496 115.177 115.700 -0.046 0.000 2.387 35 S HA -0.115 4.355 4.470 0.000 0.000 0.226 35 S C 2.075 176.663 174.600 -0.020 0.000 1.026 35 S CA 1.477 59.658 58.200 -0.031 0.000 0.972 35 S CB 0.036 63.221 63.200 -0.024 0.000 0.814 35 S HN 0.469 nan 8.310 nan 0.000 0.477 36 S N 0.821 116.509 115.700 -0.019 0.000 2.489 36 S HA 0.123 4.593 4.470 0.000 0.000 0.228 36 S C 1.524 176.116 174.600 -0.015 0.000 0.995 36 S CA 0.186 58.378 58.200 -0.014 0.000 0.934 36 S CB -0.048 63.145 63.200 -0.012 0.000 0.771 36 S HN 0.494 nan 8.310 nan 0.000 0.522 37 E N 1.452 121.640 120.200 -0.021 0.000 2.024 37 E HA 0.100 4.450 4.350 0.000 0.000 0.190 37 E C 1.578 178.164 176.600 -0.023 0.000 0.974 37 E CA 0.648 57.036 56.400 -0.021 0.000 0.810 37 E CB -0.120 29.565 29.700 -0.025 0.000 0.775 37 E HN 0.432 nan 8.360 nan 0.000 0.453 38 L N -0.370 120.833 121.223 -0.033 0.000 2.552 38 L HA 0.212 4.552 4.340 0.000 0.000 0.227 38 L C 1.412 178.273 176.870 -0.014 0.000 1.146 38 L CA 0.461 55.279 54.840 -0.036 0.000 0.858 38 L CB -0.380 41.636 42.059 -0.072 0.000 0.969 38 L HN 0.307 nan 8.230 nan 0.000 0.451 39 G N 0.778 109.572 108.800 -0.009 0.000 2.168 39 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 39 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 39 G C 0.239 175.148 174.900 0.016 0.000 0.997 39 G CA 0.274 45.376 45.100 0.002 0.000 0.708 39 G HN 0.277 nan 8.290 nan 0.000 0.520 40 L N -0.475 120.758 121.223 0.018 0.000 2.472 40 L HA 0.416 4.756 4.340 0.000 0.000 0.256 40 L C 0.896 177.786 176.870 0.033 0.000 1.111 40 L CA -0.835 54.033 54.840 0.047 0.000 0.800 40 L CB 1.014 43.102 42.059 0.048 0.000 1.286 40 L HN 0.293 nan 8.230 nan 0.000 0.479 41 N N 0.061 118.793 118.700 0.053 0.000 2.419 41 N HA 0.072 4.812 4.740 0.000 0.000 0.277 41 N C 0.458 175.988 175.510 0.034 0.000 1.006 41 N CA -0.389 52.683 53.050 0.037 0.000 0.923 41 N CB 1.327 39.839 38.487 0.042 0.000 1.140 41 N HN 0.587 nan 8.380 nan 0.000 0.488 42 E N 2.398 122.604 120.200 0.011 0.000 2.095 42 E HA -0.303 4.048 4.350 0.000 0.000 0.212 42 E C 1.547 178.156 176.600 0.014 0.000 1.044 42 E CA 2.125 58.523 56.400 -0.004 0.000 0.857 42 E CB -0.187 29.508 29.700 -0.009 0.000 0.764 42 E HN 0.764 nan 8.360 nan 0.000 0.462 43 A N 0.860 123.698 122.820 0.029 0.000 2.131 43 A HA -0.208 4.112 4.320 0.000 0.000 0.220 43 A C 1.966 179.600 177.584 0.083 0.000 1.158 43 A CA 1.151 53.216 52.037 0.046 0.000 0.665 43 A CB -0.192 18.833 19.000 0.042 0.000 0.795 43 A HN 0.196 nan 8.150 nan 0.000 0.460 44 Q N -0.822 119.041 119.800 0.105 0.000 2.212 44 Q HA 0.086 4.426 4.340 0.000 0.000 0.199 44 Q C 1.999 178.134 176.000 0.224 0.000 0.950 44 Q CA 0.740 56.658 55.803 0.192 0.000 0.863 44 Q CB -0.097 28.790 28.738 0.248 0.000 0.944 44 Q HN 0.775 nan 8.270 nan 0.000 0.465 45 I N 0.946 121.583 120.570 0.111 0.000 2.233 45 I HA -0.258 3.912 4.170 0.000 0.000 0.243 45 I C 2.599 178.773 176.117 0.096 0.000 1.093 45 I CA 1.004 62.334 61.300 0.050 0.000 1.380 45 I CB -0.229 37.722 38.000 -0.082 0.000 1.067 45 I HN 0.134 nan 8.210 nan 0.000 0.413 46 K N 1.653 122.076 120.400 0.040 0.000 2.074 46 K HA -0.205 4.115 4.320 0.000 0.000 0.209 46 K C 2.020 178.704 176.600 0.139 0.000 1.048 46 K CA 1.776 58.090 56.287 0.046 0.000 0.926 46 K CB -0.136 32.380 32.500 0.025 0.000 0.713 46 K HN 0.308 nan 8.250 nan 0.000 0.444 47 I N -0.778 119.889 120.570 0.162 0.000 2.617 47 I HA -0.163 4.007 4.170 0.000 0.000 0.256 47 I C 2.143 178.378 176.117 0.196 0.000 1.167 47 I CA 0.498 61.891 61.300 0.156 0.000 1.469 47 I CB -0.324 37.758 38.000 0.136 0.000 1.098 47 I HN 0.359 nan 8.210 nan 0.000 0.436 48 W N 1.825 123.189 121.300 0.107 0.000 2.355 48 W HA -0.226 4.434 4.660 0.000 0.000 0.309 48 W C 2.147 178.683 176.519 0.029 0.000 1.206 48 W CA 1.482 58.862 57.345 0.058 0.000 1.284 48 W CB -0.356 29.084 29.460 -0.033 0.000 1.145 48 W HN -0.038 nan 8.180 nan 0.000 0.502 49 F N 1.028 121.018 119.950 0.066 0.000 2.069 49 F HA -0.264 4.263 4.527 0.000 0.000 0.298 49 F C 2.691 178.375 175.800 -0.193 0.000 1.113 49 F CA 2.337 60.300 58.000 -0.062 0.000 1.214 49 F CB -1.370 37.703 39.000 0.122 0.000 0.978 49 F HN -0.031 nan 8.300 nan 0.000 0.474 50 Q N -0.158 119.688 119.800 0.078 0.000 2.062 50 Q HA -0.268 4.072 4.340 0.000 0.000 0.209 50 Q C 2.169 178.101 176.000 -0.114 0.000 0.996 50 Q CA 1.764 57.562 55.803 -0.009 0.000 0.859 50 Q CB -0.404 28.349 28.738 0.025 0.000 0.920 50 Q HN 0.344 nan 8.270 nan 0.000 0.415 51 N N 0.409 119.008 118.700 -0.167 0.000 2.120 51 N HA -0.158 4.582 4.740 0.000 0.000 0.188 51 N C 1.627 176.903 175.510 -0.391 0.000 1.024 51 N CA 1.181 54.090 53.050 -0.235 0.000 0.852 51 N CB -0.098 38.250 38.487 -0.231 0.000 1.003 51 N HN 0.054 nan 8.380 nan 0.000 0.424 52 K N 1.163 121.151 120.400 -0.686 0.000 2.025 52 K HA 0.045 4.365 4.320 0.000 0.000 0.207 52 K C 2.102 178.387 176.600 -0.525 0.000 1.049 52 K CA 0.938 56.645 56.287 -0.967 0.000 0.933 52 K CB -0.040 31.267 32.500 -1.988 0.000 0.714 52 K HN 0.044 nan 8.250 nan 0.000 0.438 53 R N -0.486 119.841 120.500 -0.288 0.000 2.083 53 R HA -0.140 4.200 4.340 0.000 0.000 0.237 53 R C 2.236 178.502 176.300 -0.057 0.000 1.137 53 R CA 1.561 57.644 56.100 -0.027 0.000 0.951 53 R CB -0.484 29.774 30.300 -0.071 0.000 0.851 53 R HN 0.288 nan 8.270 nan 0.000 0.434 54 A N 1.124 123.886 122.820 -0.098 0.000 1.978 54 A HA -0.250 4.070 4.320 0.000 0.000 0.220 54 A C 2.017 179.555 177.584 -0.077 0.000 1.170 54 A CA 1.784 53.780 52.037 -0.068 0.000 0.636 54 A CB -0.382 18.575 19.000 -0.072 0.000 0.810 54 A HN 0.325 nan 8.150 nan 0.000 0.448 55 K N -0.471 119.853 120.400 -0.128 0.000 1.991 55 K HA -0.010 4.310 4.320 0.000 0.000 0.207 55 K C 1.908 178.465 176.600 -0.072 0.000 1.045 55 K CA 1.296 57.514 56.287 -0.115 0.000 0.937 55 K CB -0.369 32.024 32.500 -0.178 0.000 0.720 55 K HN 0.340 nan 8.250 nan 0.000 0.438 56 I N 1.286 121.817 120.570 -0.064 0.000 2.185 56 I HA -0.383 3.788 4.170 0.000 0.000 0.246 56 I C 1.939 178.059 176.117 0.006 0.000 1.088 56 I CA 1.535 62.839 61.300 0.007 0.000 1.347 56 I CB -0.065 38.004 38.000 0.115 0.000 1.041 56 I HN 0.240 nan 8.210 nan 0.000 0.415 57 K N 0.825 121.227 120.400 0.004 0.000 1.988 57 K HA -0.300 4.021 4.320 0.000 0.000 0.221 57 K C 1.911 178.510 176.600 -0.002 0.000 1.053 57 K CA 1.811 58.102 56.287 0.006 0.000 0.959 57 K CB -0.530 31.976 32.500 0.010 0.000 0.728 57 K HN -0.035 nan 8.250 nan 0.000 0.447 58 K N 1.275 121.668 120.400 -0.011 0.000 2.428 58 K HA -0.184 4.137 4.320 0.000 0.000 0.202 58 K C 0.170 176.765 176.600 -0.008 0.000 1.039 58 K CA 1.532 57.812 56.287 -0.012 0.000 0.935 58 K CB -0.666 31.823 32.500 -0.018 0.000 0.744 58 K HN 0.439 nan 8.250 nan 0.000 0.500 59 S N 0.000 115.696 115.700 -0.006 0.000 2.498 59 S HA 0.000 4.470 4.470 0.000 0.000 0.327 59 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 59 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 59 S HN 0.000 nan 8.310 nan 0.000 0.517