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 1tpa_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.159 176.300 -0.235 0.000 0.893 1 R CA 0.000 55.960 56.100 -0.233 0.000 0.921 1 R CB 0.000 30.214 30.300 -0.143 0.000 0.687 2 P HA 0.093 nan 4.420 nan 0.000 0.276 2 P C -0.377 176.657 177.300 -0.442 0.000 1.253 2 P CA 0.762 63.690 63.100 -0.286 0.000 0.766 2 P CB 1.057 32.632 31.700 -0.207 0.000 0.845 3 D N 4.174 124.459 120.400 -0.191 0.000 7.648 3 D HA -0.340 4.300 4.640 -0.000 0.000 0.223 3 D C 1.122 177.409 176.300 -0.021 0.000 2.149 3 D CA 2.516 56.475 54.000 -0.069 0.000 0.379 3 D CB -1.109 39.697 40.800 0.009 0.000 0.319 3 D HN 0.455 nan 8.370 nan 0.000 1.128 4 F N -0.230 119.753 119.950 0.055 0.000 2.333 4 F HA 0.059 4.585 4.527 -0.000 0.000 0.300 4 F C 2.090 177.965 175.800 0.125 0.000 1.083 4 F CA 0.610 58.648 58.000 0.063 0.000 1.395 4 F CB -1.028 37.995 39.000 0.039 0.000 1.056 4 F HN 0.140 nan 8.300 nan 0.000 0.529 5 c N 1.197 119.562 118.600 -0.392 0.000 2.472 5 c HA 0.105 4.675 4.570 -0.000 0.000 0.278 5 c C 2.472 176.675 174.090 0.188 0.000 1.447 5 c CA 0.372 56.667 56.329 -0.055 0.000 1.773 5 c CB -1.701 40.664 42.510 -0.242 0.000 1.793 5 c HN 0.595 nan 8.230 nan 0.000 0.544 6 L N 0.053 121.334 121.223 0.097 0.000 2.607 6 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 6 L C 0.692 177.622 176.870 0.101 0.000 1.123 6 L CA 0.354 55.260 54.840 0.110 0.000 0.890 6 L CB -0.250 41.847 42.059 0.062 0.000 1.103 6 L HN 0.391 nan 8.230 nan 0.000 0.468 7 E N 2.024 122.294 120.200 0.116 0.000 2.354 7 E HA 0.164 4.514 4.350 -0.000 0.000 0.269 7 E C -2.142 174.489 176.600 0.052 0.000 1.036 7 E CA -2.062 54.384 56.400 0.078 0.000 0.876 7 E CB 0.321 30.067 29.700 0.076 0.000 1.009 7 E HN -0.056 nan 8.360 nan 0.000 0.416 8 P HA 0.074 nan 4.420 nan 0.000 0.269 8 P C -2.468 174.678 177.300 -0.257 0.000 1.209 8 P CA -1.262 61.763 63.100 -0.124 0.000 0.776 8 P CB -0.349 31.293 31.700 -0.097 0.000 0.876 9 P HA 0.090 nan 4.420 nan 0.000 0.271 9 P C -1.197 175.830 177.300 -0.456 0.000 1.216 9 P CA 0.180 62.717 63.100 -0.939 0.000 0.771 9 P CB 0.303 30.832 31.700 -1.953 0.000 0.864 10 Y N 1.737 121.813 120.300 -0.374 0.000 2.402 10 Y HA 0.175 4.725 4.550 -0.000 0.000 0.332 10 Y C 1.358 177.415 175.900 0.263 0.000 0.960 10 Y CA -0.126 57.953 58.100 -0.035 0.000 1.228 10 Y CB 1.076 39.536 38.460 0.000 0.000 1.120 10 Y HN 0.283 nan 8.280 nan 0.000 0.491 11 T N 3.866 118.349 114.554 -0.118 0.000 2.857 11 T HA 0.162 4.512 4.350 -0.000 0.000 0.266 11 T C 0.835 175.347 174.700 -0.313 0.000 1.048 11 T CA 1.324 63.414 62.100 -0.016 0.000 1.139 11 T CB -0.625 68.207 68.868 -0.061 0.000 0.874 11 T HN 1.102 nan 8.240 nan 0.000 0.455 12 G N 1.458 109.713 108.800 -0.908 0.000 2.828 12 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.463 12 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.463 12 G C -2.055 172.680 174.900 -0.277 0.000 1.394 12 G CA -0.271 44.431 45.100 -0.663 0.000 0.862 12 G HN 0.205 nan 8.290 nan 0.000 0.540 13 P HA 0.199 nan 4.420 nan 0.000 0.234 13 P C 0.954 178.199 177.300 -0.092 0.000 1.175 13 P CA 0.661 63.714 63.100 -0.079 0.000 0.801 13 P CB 0.113 31.802 31.700 -0.018 0.000 0.891 14 c N 1.328 119.854 118.600 -0.123 0.000 2.652 14 c HA 0.211 4.781 4.570 -0.000 0.000 0.412 14 c C 1.459 175.450 174.090 -0.164 0.000 1.294 14 c CA -0.176 56.069 56.329 -0.140 0.000 2.127 14 c CB -0.127 42.286 42.510 -0.162 0.000 2.691 14 c HN 0.194 nan 8.230 nan 0.000 0.615 15 K N 1.173 121.495 120.400 -0.130 0.000 2.832 15 K HA 0.337 4.657 4.320 -0.000 0.000 0.211 15 K C 0.358 176.891 176.600 -0.113 0.000 1.112 15 K CA -0.065 56.155 56.287 -0.112 0.000 1.108 15 K CB 0.372 32.825 32.500 -0.078 0.000 0.899 15 K HN 0.777 nan 8.250 nan 0.000 0.464 16 A N 1.288 124.019 122.820 -0.148 0.000 2.287 16 A HA 0.316 4.636 4.320 -0.000 0.000 0.273 16 A C 0.080 177.583 177.584 -0.134 0.000 1.091 16 A CA -0.380 51.578 52.037 -0.132 0.000 0.817 16 A CB 0.482 19.393 19.000 -0.148 0.000 1.069 16 A HN 0.240 nan 8.150 nan 0.000 0.492 17 R N 1.560 121.999 120.500 -0.100 0.000 2.575 17 R HA 0.424 4.764 4.340 -0.000 0.000 0.281 17 R C -1.646 174.603 176.300 -0.085 0.000 1.272 17 R CA -0.083 55.962 56.100 -0.091 0.000 1.417 17 R CB -0.552 29.709 30.300 -0.065 0.000 1.121 17 R HN 0.656 nan 8.270 nan 0.000 0.583 18 I N 5.268 125.777 120.570 -0.102 0.000 2.339 18 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 18 I C 0.369 176.422 176.117 -0.106 0.000 0.994 18 I CA -0.772 60.490 61.300 -0.064 0.000 1.191 18 I CB 1.889 39.885 38.000 -0.008 0.000 1.343 18 I HN 0.303 nan 8.210 nan 0.000 0.458 19 I N 7.137 127.646 120.570 -0.102 0.000 2.379 19 I HA 0.276 4.445 4.170 -0.000 0.000 0.290 19 I C 0.384 176.388 176.117 -0.188 0.000 1.063 19 I CA -0.160 61.033 61.300 -0.177 0.000 1.351 19 I CB 0.014 37.935 38.000 -0.131 0.000 1.410 19 I HN 0.487 nan 8.210 nan 0.000 0.505 20 R N 4.777 125.059 120.500 -0.363 0.000 2.960 20 R HA 0.577 4.917 4.340 -0.000 0.000 0.249 20 R C -1.333 174.880 176.300 -0.146 0.000 1.192 20 R CA -1.148 54.831 56.100 -0.201 0.000 1.035 20 R CB 1.497 31.613 30.300 -0.307 0.000 1.234 20 R HN 0.298 nan 8.270 nan 0.000 0.493 21 Y N 0.243 120.760 120.300 0.361 0.000 2.446 21 Y HA 0.514 5.064 4.550 -0.000 0.000 0.338 21 Y C 0.026 176.379 175.900 0.755 0.000 1.055 21 Y CA -0.777 57.621 58.100 0.497 0.000 1.101 21 Y CB 1.435 40.093 38.460 0.330 0.000 1.221 21 Y HN 0.481 nan 8.280 nan 0.000 0.460 22 F N -0.230 120.083 119.950 0.604 0.000 2.601 22 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 22 F C -1.687 174.334 175.800 0.369 0.000 1.089 22 F CA -1.900 56.370 58.000 0.451 0.000 0.940 22 F CB 0.960 39.985 39.000 0.042 0.000 1.273 22 F HN 0.463 nan 8.300 nan 0.000 0.450 23 Y N 3.350 123.731 120.300 0.135 0.000 2.537 23 Y HA 0.207 4.757 4.550 -0.000 0.000 0.339 23 Y C -0.013 175.822 175.900 -0.108 0.000 1.066 23 Y CA 0.010 58.081 58.100 -0.049 0.000 1.357 23 Y CB 0.271 38.755 38.460 0.041 0.000 1.175 23 Y HN 0.754 nan 8.280 nan 0.000 0.525 24 N N 5.249 123.438 118.700 -0.852 0.000 2.678 24 N HA 0.205 4.945 4.740 -0.000 0.000 0.231 24 N C 0.382 175.460 175.510 -0.720 0.000 1.038 24 N CA 0.313 53.027 53.050 -0.559 0.000 0.932 24 N CB 1.006 39.234 38.487 -0.431 0.000 1.176 24 N HN 0.830 nan 8.380 nan 0.000 0.511 25 A N 3.794 126.273 122.820 -0.569 0.000 2.019 25 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 25 A C 1.974 179.448 177.584 -0.183 0.000 1.164 25 A CA 1.273 53.092 52.037 -0.364 0.000 0.644 25 A CB -0.145 18.827 19.000 -0.046 0.000 0.805 25 A HN 0.675 nan 8.150 nan 0.000 0.449 26 K N -0.605 119.712 120.400 -0.138 0.000 2.103 26 K HA 0.034 4.353 4.320 -0.000 0.000 0.204 26 K C 2.091 178.642 176.600 -0.081 0.000 1.052 26 K CA 1.058 57.301 56.287 -0.073 0.000 0.945 26 K CB -0.185 32.297 32.500 -0.031 0.000 0.722 26 K HN 0.427 nan 8.250 nan 0.000 0.443 27 A N 0.356 123.102 122.820 -0.123 0.000 2.132 27 A HA 0.162 4.482 4.320 -0.000 0.000 0.213 27 A C 1.329 178.846 177.584 -0.111 0.000 1.154 27 A CA 0.792 52.766 52.037 -0.104 0.000 0.753 27 A CB -0.256 18.675 19.000 -0.114 0.000 0.826 27 A HN 0.387 nan 8.150 nan 0.000 0.469 28 G N -0.407 108.288 108.800 -0.176 0.000 2.273 28 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.280 28 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.280 28 G C -0.003 174.864 174.900 -0.054 0.000 1.047 28 G CA 0.813 45.858 45.100 -0.090 0.000 0.869 28 G HN 1.649 nan 8.290 nan 0.000 0.502 29 L N -4.115 116.993 121.223 -0.192 0.000 2.765 29 L HA 0.790 5.130 4.340 -0.000 0.000 0.263 29 L C -0.158 176.616 176.870 -0.160 0.000 1.068 29 L CA -1.456 53.337 54.840 -0.078 0.000 0.903 29 L CB 0.983 43.020 42.059 -0.037 0.000 1.512 29 L HN 0.064 nan 8.230 nan 0.000 0.404 30 c N 1.641 120.230 118.600 -0.017 0.000 2.482 30 c HA 0.490 5.060 4.570 -0.000 0.000 0.378 30 c C 0.298 174.378 174.090 -0.016 0.000 1.284 30 c CA -0.243 56.079 56.329 -0.012 0.000 1.826 30 c CB 0.004 42.575 42.510 0.101 0.000 2.473 30 c HN 0.661 nan 8.230 nan 0.000 0.562 31 Q N 1.244 120.885 119.800 -0.264 0.000 2.306 31 Q HA 0.586 4.926 4.340 -0.000 0.000 0.269 31 Q C -0.004 175.987 176.000 -0.015 0.000 1.053 31 Q CA -0.458 55.248 55.803 -0.161 0.000 0.879 31 Q CB 1.734 30.327 28.738 -0.242 0.000 1.344 31 Q HN 0.794 nan 8.270 nan 0.000 0.464 32 T N -1.279 113.274 114.554 -0.002 0.000 2.922 32 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 32 T C -0.383 174.524 174.700 0.345 0.000 1.005 32 T CA -0.553 61.514 62.100 -0.055 0.000 1.061 32 T CB 0.426 69.143 68.868 -0.251 0.000 1.007 32 T HN 0.549 nan 8.240 nan 0.000 0.502 33 F N -1.167 118.828 119.950 0.075 0.000 2.713 33 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 33 F C -1.899 173.923 175.800 0.037 0.000 1.141 33 F CA -1.675 56.368 58.000 0.073 0.000 0.939 33 F CB 0.881 39.906 39.000 0.042 0.000 1.325 33 F HN 0.440 nan 8.300 nan 0.000 0.453 34 V N 2.988 122.877 119.914 -0.042 0.000 2.385 34 V HA 0.196 4.316 4.120 -0.000 0.000 0.269 34 V C -1.081 174.915 176.094 -0.164 0.000 1.043 34 V CA -0.408 61.792 62.300 -0.167 0.000 0.906 34 V CB 0.629 32.423 31.823 -0.049 0.000 0.995 34 V HN 0.703 nan 8.190 nan 0.000 0.467 35 Y N 3.819 123.846 120.300 -0.454 0.000 2.328 35 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 35 Y C 1.132 176.945 175.900 -0.146 0.000 1.008 35 Y CA -0.947 56.989 58.100 -0.273 0.000 1.129 35 Y CB 1.820 40.065 38.460 -0.358 0.000 1.185 35 Y HN 0.601 nan 8.280 nan 0.000 0.476 36 G N 2.457 110.927 108.800 -0.551 0.000 2.848 36 G HA2 0.288 4.248 3.960 -0.000 0.000 0.208 36 G HA3 0.288 4.248 3.960 -0.000 0.000 0.208 36 G C 1.027 175.529 174.900 -0.664 0.000 1.152 36 G CA 0.268 45.081 45.100 -0.479 0.000 0.789 36 G HN 1.658 nan 8.290 nan 0.000 0.531 37 G N -1.705 106.273 108.800 -1.370 0.000 2.159 37 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.227 37 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.227 37 G C 0.301 174.918 174.900 -0.472 0.000 0.986 37 G CA 0.348 44.947 45.100 -0.836 0.000 0.651 37 G HN 1.553 nan 8.290 nan 0.000 0.523 38 c N -2.917 115.410 118.600 -0.455 0.000 3.288 38 c HA 0.849 5.419 4.570 -0.000 0.000 0.318 38 c C 0.729 174.951 174.090 0.219 0.000 1.356 38 c CA -0.350 55.981 56.329 0.004 0.000 1.359 38 c CB 1.416 43.919 42.510 -0.012 0.000 1.688 38 c HN 1.106 nan 8.230 nan 0.000 0.467 39 R N -0.157 120.498 120.500 0.259 0.000 3.423 39 R HA -0.088 4.252 4.340 -0.000 0.000 0.271 39 R C 0.488 177.024 176.300 0.393 0.000 1.093 39 R CA 0.775 57.038 56.100 0.270 0.000 0.730 39 R CB -1.874 28.582 30.300 0.261 0.000 1.190 39 R HN 1.526 nan 8.270 nan 0.000 0.437 40 A N 1.254 124.296 122.820 0.370 0.000 2.555 40 A HA 0.132 4.452 4.320 -0.000 0.000 0.233 40 A C 0.758 178.388 177.584 0.076 0.000 1.060 40 A CA 0.537 52.675 52.037 0.169 0.000 0.759 40 A CB 0.372 19.272 19.000 -0.166 0.000 0.995 40 A HN 0.307 nan 8.150 nan 0.000 0.506 41 K N 0.603 121.035 120.400 0.054 0.000 2.399 41 K HA 0.322 4.642 4.320 -0.000 0.000 0.247 41 K C 1.004 177.521 176.600 -0.139 0.000 1.036 41 K CA -0.745 55.499 56.287 -0.071 0.000 0.977 41 K CB 0.660 33.107 32.500 -0.089 0.000 1.272 41 K HN 0.660 nan 8.250 nan 0.000 0.501 42 R N 0.494 120.885 120.500 -0.180 0.000 2.193 42 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 42 R C 0.667 176.864 176.300 -0.171 0.000 1.055 42 R CA 0.455 56.343 56.100 -0.352 0.000 0.995 42 R CB -0.176 29.620 30.300 -0.839 0.000 0.893 42 R HN 0.371 nan 8.270 nan 0.000 0.459 43 N N 2.061 120.830 118.700 0.114 0.000 3.193 43 N HA -0.055 4.685 4.740 -0.000 0.000 0.312 43 N C -1.284 174.248 175.510 0.036 0.000 1.261 43 N CA 0.199 53.378 53.050 0.216 0.000 1.208 43 N CB -0.338 38.353 38.487 0.340 0.000 1.471 43 N HN 0.068 nan 8.380 nan 0.000 0.548 44 N N 2.014 120.476 118.700 -0.396 0.000 2.699 44 N HA 0.155 4.895 4.740 -0.000 0.000 0.271 44 N C -1.883 173.371 175.510 -0.427 0.000 1.216 44 N CA -0.270 52.696 53.050 -0.140 0.000 0.844 44 N CB -0.053 38.361 38.487 -0.121 0.000 1.462 44 N HN -0.042 nan 8.380 nan 0.000 0.555 45 F N 1.279 121.398 119.950 0.282 0.000 2.561 45 F HA 0.495 5.022 4.527 -0.000 0.000 0.321 45 F C 1.644 177.586 175.800 0.236 0.000 1.065 45 F CA -0.792 57.336 58.000 0.213 0.000 0.934 45 F CB 2.192 41.314 39.000 0.203 0.000 1.215 45 F HN 0.186 nan 8.300 nan 0.000 0.471 46 K N 0.197 120.795 120.400 0.329 0.000 2.393 46 K HA 0.136 4.456 4.320 -0.000 0.000 0.193 46 K C -0.160 176.587 176.600 0.246 0.000 1.026 46 K CA 0.319 56.755 56.287 0.249 0.000 1.064 46 K CB 0.339 32.927 32.500 0.147 0.000 0.833 46 K HN 0.644 nan 8.250 nan 0.000 0.521 47 S N -2.262 113.509 115.700 0.118 0.000 2.570 47 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 47 S C 0.487 174.651 174.600 -0.726 0.000 1.149 47 S CA -0.597 57.449 58.200 -0.257 0.000 0.837 47 S CB 1.695 64.817 63.200 -0.130 0.000 1.124 47 S HN -0.035 nan 8.310 nan 0.000 0.465 48 A N 0.765 122.825 122.820 -1.266 0.000 2.019 48 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 48 A C 1.711 179.050 177.584 -0.409 0.000 1.164 48 A CA 1.836 53.319 52.037 -0.923 0.000 0.644 48 A CB -0.993 17.624 19.000 -0.639 0.000 0.805 48 A HN 0.856 nan 8.150 nan 0.000 0.449 49 E N 0.408 120.427 120.200 -0.301 0.000 2.072 49 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 49 E C 1.485 177.974 176.600 -0.186 0.000 0.982 49 E CA 1.189 57.475 56.400 -0.190 0.000 0.803 49 E CB -0.215 29.410 29.700 -0.126 0.000 0.755 49 E HN 0.532 nan 8.360 nan 0.000 0.453 50 D N -0.216 120.087 120.400 -0.161 0.000 2.097 50 D HA -0.169 4.470 4.640 -0.000 0.000 0.195 50 D C 1.982 178.049 176.300 -0.389 0.000 0.989 50 D CA 0.987 54.916 54.000 -0.118 0.000 0.827 50 D CB -0.687 40.167 40.800 0.091 0.000 0.966 50 D HN 0.230 nan 8.370 nan 0.000 0.456 51 c N 0.243 118.494 118.600 -0.583 0.000 2.413 51 c HA -0.144 4.426 4.570 -0.000 0.000 0.276 51 c C 2.710 176.404 174.090 -0.661 0.000 1.236 51 c CA 0.823 56.482 56.329 -1.118 0.000 1.735 51 c CB -1.066 41.164 42.510 -0.467 0.000 2.031 51 c HN 0.247 nan 8.230 nan 0.000 0.474 52 M N 0.105 119.481 119.600 -0.373 0.000 2.117 52 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 52 M C 2.380 178.522 176.300 -0.263 0.000 1.065 52 M CA 1.769 56.910 55.300 -0.265 0.000 1.114 52 M CB -0.508 31.995 32.600 -0.161 0.000 1.361 52 M HN 0.384 nan 8.290 nan 0.000 0.408 53 R N -1.196 119.164 120.500 -0.232 0.000 2.081 53 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 53 R C 1.765 177.960 176.300 -0.175 0.000 1.131 53 R CA 2.071 58.071 56.100 -0.166 0.000 0.960 53 R CB -0.305 29.927 30.300 -0.112 0.000 0.856 53 R HN 0.360 nan 8.270 nan 0.000 0.436 54 T N -1.050 113.365 114.554 -0.232 0.000 2.732 54 T HA -0.104 4.246 4.350 -0.000 0.000 0.261 54 T C 1.813 176.369 174.700 -0.240 0.000 1.040 54 T CA 1.325 63.341 62.100 -0.141 0.000 1.145 54 T CB -0.136 68.756 68.868 0.040 0.000 0.866 54 T HN 0.362 nan 8.240 nan 0.000 0.427 55 c N 0.874 119.214 118.600 -0.433 0.000 2.700 55 c HA 0.428 4.997 4.570 -0.000 0.000 0.297 55 c C 1.837 175.399 174.090 -0.881 0.000 1.293 55 c CA -1.149 54.792 56.329 -0.648 0.000 1.756 55 c CB -0.924 41.178 42.510 -0.680 0.000 2.210 55 c HN 0.609 nan 8.230 nan 0.000 0.553 56 G N 0.119 108.534 108.800 -0.642 0.000 2.255 56 G HA2 0.399 4.359 3.960 -0.000 0.000 0.267 56 G HA3 0.399 4.359 3.960 -0.000 0.000 0.267 56 G C 0.922 175.633 174.900 -0.314 0.000 1.177 56 G CA 0.998 45.816 45.100 -0.469 0.000 1.027 56 G HN 1.067 nan 8.290 nan 0.000 0.437 57 G N 0.198 108.850 108.800 -0.248 0.000 2.155 57 G HA2 0.329 4.289 3.960 -0.000 0.000 0.130 57 G HA3 0.329 4.289 3.960 -0.000 0.000 0.130 57 G C 0.269 175.088 174.900 -0.134 0.000 1.027 57 G CA 0.183 45.200 45.100 -0.139 0.000 0.705 57 G HN 1.620 nan 8.290 nan 0.000 0.496 58 A N 0.000 122.735 122.820 -0.142 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 58 A CB 0.000 18.937 19.000 -0.106 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486