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 2ptc_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 0.000 176.147 176.300 -0.255 0.000 0.893 1 R CA 0.000 55.956 56.100 -0.240 0.000 0.921 1 R CB 0.000 30.214 30.300 -0.143 0.000 0.687 2 P HA 0.033 nan 4.420 nan 0.000 0.280 2 P C -0.280 176.809 177.300 -0.352 0.000 1.278 2 P CA 0.593 63.498 63.100 -0.325 0.000 0.787 2 P CB 0.325 31.778 31.700 -0.411 0.000 1.163 3 D N -1.316 118.941 120.400 -0.239 0.000 2.249 3 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 3 D C 1.501 177.768 176.300 -0.056 0.000 0.962 3 D CA 0.332 54.272 54.000 -0.101 0.000 0.860 3 D CB -0.633 40.157 40.800 -0.017 0.000 0.955 3 D HN 0.328 nan 8.370 nan 0.000 0.505 4 F N 0.270 120.241 119.950 0.036 0.000 2.407 4 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 4 F C 1.531 177.388 175.800 0.095 0.000 1.097 4 F CA -0.259 57.767 58.000 0.043 0.000 1.422 4 F CB -0.960 38.053 39.000 0.022 0.000 1.067 4 F HN 0.026 nan 8.300 nan 0.000 0.539 5 c N 1.326 119.655 118.600 -0.451 0.000 2.466 5 c HA 0.101 4.671 4.570 -0.000 0.000 0.283 5 c C 2.394 176.566 174.090 0.137 0.000 1.472 5 c CA 0.439 56.695 56.329 -0.122 0.000 1.765 5 c CB -1.813 40.477 42.510 -0.365 0.000 1.724 5 c HN 0.593 nan 8.230 nan 0.000 0.560 6 L N -0.172 121.093 121.223 0.070 0.000 2.640 6 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 6 L C 0.718 177.650 176.870 0.102 0.000 1.123 6 L CA 0.262 55.168 54.840 0.111 0.000 0.900 6 L CB -0.208 41.887 42.059 0.060 0.000 1.146 6 L HN 0.363 nan 8.230 nan 0.000 0.484 7 E N 1.864 122.129 120.200 0.107 0.000 2.366 7 E HA 0.175 4.524 4.350 -0.000 0.000 0.266 7 E C -2.170 174.456 176.600 0.042 0.000 1.051 7 E CA -1.997 54.444 56.400 0.068 0.000 0.884 7 E CB 0.383 30.121 29.700 0.064 0.000 1.006 7 E HN -0.066 nan 8.360 nan 0.000 0.417 8 P HA 0.104 nan 4.420 nan 0.000 0.272 8 P C -2.505 174.628 177.300 -0.278 0.000 1.223 8 P CA -1.423 61.589 63.100 -0.147 0.000 0.784 8 P CB -0.429 31.201 31.700 -0.118 0.000 0.923 9 P HA 0.031 nan 4.420 nan 0.000 0.265 9 P C -1.093 175.954 177.300 -0.420 0.000 1.193 9 P CA 0.375 62.900 63.100 -0.958 0.000 0.765 9 P CB 0.110 30.675 31.700 -1.891 0.000 0.823 10 Y N 2.044 122.127 120.300 -0.361 0.000 2.417 10 Y HA 0.144 4.694 4.550 -0.000 0.000 0.336 10 Y C 1.403 177.451 175.900 0.246 0.000 0.961 10 Y CA -0.191 57.887 58.100 -0.037 0.000 1.215 10 Y CB 0.920 39.380 38.460 -0.000 0.000 1.120 10 Y HN 0.304 nan 8.280 nan 0.000 0.499 11 T N 3.846 118.343 114.554 -0.094 0.000 2.777 11 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 11 T C 0.845 175.344 174.700 -0.335 0.000 1.040 11 T CA 1.336 63.419 62.100 -0.027 0.000 1.141 11 T CB -0.633 68.202 68.868 -0.056 0.000 0.868 11 T HN 1.088 nan 8.240 nan 0.000 0.444 12 G N 1.305 109.539 108.800 -0.944 0.000 2.829 12 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.628 12 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.628 12 G C -2.118 172.601 174.900 -0.301 0.000 1.412 12 G CA -0.355 44.297 45.100 -0.747 0.000 0.864 12 G HN 0.184 nan 8.290 nan 0.000 0.544 13 P HA 0.158 nan 4.420 nan 0.000 0.224 13 P C 1.181 178.424 177.300 -0.095 0.000 1.157 13 P CA 0.929 63.979 63.100 -0.084 0.000 0.799 13 P CB 0.029 31.717 31.700 -0.021 0.000 0.809 14 c N 1.087 119.613 118.600 -0.124 0.000 2.656 14 c HA 0.174 4.744 4.570 -0.000 0.000 0.391 14 c C 1.424 175.417 174.090 -0.163 0.000 1.300 14 c CA -0.122 56.123 56.329 -0.139 0.000 2.302 14 c CB -0.291 42.123 42.510 -0.161 0.000 2.655 14 c HN 0.208 nan 8.230 nan 0.000 0.656 15 K N 0.956 121.277 120.400 -0.132 0.000 2.861 15 K HA 0.376 4.696 4.320 -0.000 0.000 0.210 15 K C 0.154 176.687 176.600 -0.111 0.000 1.112 15 K CA -0.035 56.185 56.287 -0.111 0.000 1.076 15 K CB 0.481 32.935 32.500 -0.077 0.000 0.853 15 K HN 0.755 nan 8.250 nan 0.000 0.463 16 A N 1.106 123.836 122.820 -0.150 0.000 2.271 16 A HA 0.405 4.725 4.320 -0.000 0.000 0.288 16 A C 0.004 177.508 177.584 -0.133 0.000 1.094 16 A CA -0.491 51.465 52.037 -0.135 0.000 0.828 16 A CB 0.578 19.482 19.000 -0.160 0.000 1.091 16 A HN 0.232 nan 8.150 nan 0.000 0.493 17 R N 1.487 121.927 120.500 -0.100 0.000 2.790 17 R HA 0.399 4.739 4.340 -0.000 0.000 0.274 17 R C -1.519 174.730 176.300 -0.086 0.000 1.334 17 R CA -0.068 55.978 56.100 -0.090 0.000 1.543 17 R CB -0.494 29.768 30.300 -0.064 0.000 1.154 17 R HN 0.672 nan 8.270 nan 0.000 0.601 18 I N 4.763 125.272 120.570 -0.102 0.000 2.339 18 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 18 I C 0.344 176.400 176.117 -0.102 0.000 0.994 18 I CA -0.687 60.576 61.300 -0.063 0.000 1.191 18 I CB 1.714 39.710 38.000 -0.007 0.000 1.343 18 I HN 0.234 nan 8.210 nan 0.000 0.458 19 I N 7.197 127.706 120.570 -0.102 0.000 2.352 19 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 19 I C 0.381 176.383 176.117 -0.191 0.000 1.036 19 I CA -0.267 60.923 61.300 -0.184 0.000 1.336 19 I CB 0.195 38.109 38.000 -0.143 0.000 1.407 19 I HN 0.511 nan 8.210 nan 0.000 0.497 20 R N 4.590 124.878 120.500 -0.353 0.000 3.018 20 R HA 0.590 4.930 4.340 -0.000 0.000 0.243 20 R C -1.455 174.792 176.300 -0.089 0.000 1.315 20 R CA -1.158 54.843 56.100 -0.165 0.000 1.039 20 R CB 1.363 31.508 30.300 -0.258 0.000 1.315 20 R HN 0.308 nan 8.270 nan 0.000 0.492 21 Y N 0.188 120.702 120.300 0.356 0.000 2.446 21 Y HA 0.502 5.052 4.550 -0.000 0.000 0.345 21 Y C -0.119 176.237 175.900 0.760 0.000 0.984 21 Y CA -0.904 57.496 58.100 0.501 0.000 1.058 21 Y CB 1.578 40.229 38.460 0.319 0.000 1.220 21 Y HN 0.478 nan 8.280 nan 0.000 0.455 22 F N 0.075 120.399 119.950 0.623 0.000 2.588 22 F HA 0.565 5.092 4.527 -0.000 0.000 0.314 22 F C -1.618 174.412 175.800 0.382 0.000 1.069 22 F CA -1.890 56.378 58.000 0.447 0.000 0.931 22 F CB 1.041 40.049 39.000 0.014 0.000 1.260 22 F HN 0.462 nan 8.300 nan 0.000 0.465 23 Y N 3.302 123.703 120.300 0.168 0.000 2.480 23 Y HA 0.222 4.772 4.550 -0.000 0.000 0.341 23 Y C 0.078 175.937 175.900 -0.069 0.000 1.031 23 Y CA -0.064 58.014 58.100 -0.036 0.000 1.295 23 Y CB 0.262 38.758 38.460 0.060 0.000 1.162 23 Y HN 0.751 nan 8.280 nan 0.000 0.523 24 N N 5.183 123.424 118.700 -0.764 0.000 2.521 24 N HA 0.162 4.902 4.740 -0.000 0.000 0.236 24 N C 0.396 175.513 175.510 -0.655 0.000 1.067 24 N CA 0.394 53.166 53.050 -0.463 0.000 0.939 24 N CB 1.108 39.350 38.487 -0.408 0.000 1.201 24 N HN 0.866 nan 8.380 nan 0.000 0.511 25 A N 4.143 126.745 122.820 -0.363 0.000 2.067 25 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 25 A C 1.890 179.401 177.584 -0.121 0.000 1.158 25 A CA 1.175 53.092 52.037 -0.200 0.000 0.661 25 A CB -0.104 18.957 19.000 0.102 0.000 0.801 25 A HN 0.714 nan 8.150 nan 0.000 0.452 26 K N -0.145 120.199 120.400 -0.093 0.000 2.057 26 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 26 K C 2.177 178.734 176.600 -0.071 0.000 1.050 26 K CA 1.195 57.452 56.287 -0.050 0.000 0.935 26 K CB -0.269 32.221 32.500 -0.015 0.000 0.715 26 K HN 0.384 nan 8.250 nan 0.000 0.439 27 A N 0.695 123.445 122.820 -0.117 0.000 2.016 27 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 27 A C 1.584 179.087 177.584 -0.135 0.000 1.162 27 A CA 0.962 52.930 52.037 -0.114 0.000 0.662 27 A CB -0.509 18.413 19.000 -0.131 0.000 0.812 27 A HN 0.428 nan 8.150 nan 0.000 0.450 28 G N -1.271 107.398 108.800 -0.219 0.000 2.198 28 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.257 28 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.257 28 G C -0.152 174.656 174.900 -0.152 0.000 1.042 28 G CA 0.727 45.734 45.100 -0.156 0.000 0.791 28 G HN 1.532 nan 8.290 nan 0.000 0.502 29 L N -4.216 116.816 121.223 -0.319 0.000 2.502 29 L HA 0.868 5.208 4.340 -0.000 0.000 0.253 29 L C 0.228 176.927 176.870 -0.286 0.000 1.070 29 L CA -2.054 52.670 54.840 -0.193 0.000 0.871 29 L CB 0.230 42.234 42.059 -0.092 0.000 1.487 29 L HN 0.119 nan 8.230 nan 0.000 0.408 30 c N 0.994 119.544 118.600 -0.083 0.000 2.514 30 c HA 0.656 5.226 4.570 -0.000 0.000 0.392 30 c C 0.216 174.262 174.090 -0.072 0.000 1.294 30 c CA -0.229 56.064 56.329 -0.059 0.000 1.957 30 c CB -0.194 42.359 42.510 0.071 0.000 2.541 30 c HN 0.695 nan 8.230 nan 0.000 0.569 31 Q N 1.042 120.658 119.800 -0.307 0.000 2.359 31 Q HA 0.575 4.915 4.340 -0.000 0.000 0.275 31 Q C -0.123 175.853 176.000 -0.040 0.000 1.082 31 Q CA -0.442 55.239 55.803 -0.203 0.000 0.849 31 Q CB 1.981 30.545 28.738 -0.290 0.000 1.377 31 Q HN 0.808 nan 8.270 nan 0.000 0.452 32 T N -1.282 113.260 114.554 -0.020 0.000 2.922 32 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 32 T C -0.401 174.494 174.700 0.325 0.000 1.005 32 T CA -0.537 61.522 62.100 -0.069 0.000 1.061 32 T CB 0.472 69.171 68.868 -0.282 0.000 1.007 32 T HN 0.547 nan 8.240 nan 0.000 0.502 33 F N -1.006 118.997 119.950 0.087 0.000 2.741 33 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 33 F C -1.997 173.835 175.800 0.052 0.000 1.149 33 F CA -1.642 56.416 58.000 0.096 0.000 0.930 33 F CB 0.864 39.914 39.000 0.084 0.000 1.312 33 F HN 0.460 nan 8.300 nan 0.000 0.450 34 V N 2.881 122.753 119.914 -0.071 0.000 2.383 34 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 34 V C -1.161 174.842 176.094 -0.151 0.000 1.036 34 V CA -0.490 61.700 62.300 -0.184 0.000 0.889 34 V CB 0.868 32.659 31.823 -0.054 0.000 0.985 34 V HN 0.720 nan 8.190 nan 0.000 0.459 35 Y N 3.540 123.593 120.300 -0.412 0.000 2.331 35 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 35 Y C 1.107 176.928 175.900 -0.132 0.000 0.992 35 Y CA -1.005 56.954 58.100 -0.234 0.000 1.121 35 Y CB 1.869 40.141 38.460 -0.312 0.000 1.184 35 Y HN 0.619 nan 8.280 nan 0.000 0.469 36 G N 2.385 110.845 108.800 -0.567 0.000 2.650 36 G HA2 0.263 4.223 3.960 -0.000 0.000 0.214 36 G HA3 0.263 4.223 3.960 -0.000 0.000 0.214 36 G C 1.020 175.534 174.900 -0.644 0.000 1.136 36 G CA 0.378 45.195 45.100 -0.470 0.000 0.789 36 G HN 1.664 nan 8.290 nan 0.000 0.536 37 G N -1.872 106.129 108.800 -1.331 0.000 2.184 37 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.206 37 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.206 37 G C 0.249 174.865 174.900 -0.473 0.000 0.995 37 G CA 0.259 44.845 45.100 -0.857 0.000 0.651 37 G HN 1.607 nan 8.290 nan 0.000 0.511 38 c N -2.719 115.626 118.600 -0.425 0.000 3.239 38 c HA 0.841 5.411 4.570 -0.000 0.000 0.329 38 c C 0.667 174.875 174.090 0.197 0.000 1.252 38 c CA -0.232 56.106 56.329 0.015 0.000 1.323 38 c CB 1.420 43.919 42.510 -0.017 0.000 1.663 38 c HN 1.117 nan 8.230 nan 0.000 0.487 39 R N 0.000 120.648 120.500 0.245 0.000 3.656 39 R HA -0.099 4.241 4.340 -0.000 0.000 0.297 39 R C 0.515 177.045 176.300 0.383 0.000 1.166 39 R CA 0.817 57.074 56.100 0.261 0.000 0.799 39 R CB -1.807 28.644 30.300 0.253 0.000 1.285 39 R HN 1.637 nan 8.270 nan 0.000 0.477 40 A N 1.369 124.414 122.820 0.374 0.000 2.561 40 A HA 0.109 4.429 4.320 -0.000 0.000 0.234 40 A C 0.685 178.323 177.584 0.090 0.000 1.055 40 A CA 0.675 52.828 52.037 0.194 0.000 0.756 40 A CB 0.320 19.231 19.000 -0.149 0.000 0.986 40 A HN 0.298 nan 8.150 nan 0.000 0.505 41 K N 0.787 121.233 120.400 0.076 0.000 2.240 41 K HA 0.354 4.674 4.320 -0.000 0.000 0.237 41 K C 1.066 177.591 176.600 -0.124 0.000 1.027 41 K CA -0.790 55.463 56.287 -0.057 0.000 0.937 41 K CB 0.847 33.298 32.500 -0.081 0.000 1.171 41 K HN 0.666 nan 8.250 nan 0.000 0.479 42 R N 0.502 120.905 120.500 -0.162 0.000 2.153 42 R HA -0.035 4.305 4.340 -0.000 0.000 0.218 42 R C 0.660 176.843 176.300 -0.195 0.000 1.072 42 R CA 0.544 56.443 56.100 -0.334 0.000 0.990 42 R CB -0.133 29.712 30.300 -0.758 0.000 0.889 42 R HN 0.383 nan 8.270 nan 0.000 0.452 43 N N 2.082 120.846 118.700 0.107 0.000 3.127 43 N HA -0.072 4.668 4.740 -0.000 0.000 0.317 43 N C -1.279 174.228 175.510 -0.005 0.000 1.242 43 N CA 0.334 53.495 53.050 0.185 0.000 1.203 43 N CB -0.484 38.186 38.487 0.305 0.000 1.462 43 N HN 0.115 nan 8.380 nan 0.000 0.546 44 N N 1.805 120.260 118.700 -0.407 0.000 2.572 44 N HA 0.172 4.912 4.740 -0.000 0.000 0.287 44 N C -1.786 173.422 175.510 -0.503 0.000 1.136 44 N CA -0.236 52.712 53.050 -0.169 0.000 0.900 44 N CB 0.286 38.703 38.487 -0.117 0.000 1.484 44 N HN -0.065 nan 8.380 nan 0.000 0.526 45 F N 1.411 121.524 119.950 0.273 0.000 2.561 45 F HA 0.486 5.013 4.527 -0.000 0.000 0.321 45 F C 1.644 177.579 175.800 0.224 0.000 1.065 45 F CA -0.763 57.357 58.000 0.201 0.000 0.934 45 F CB 2.234 41.350 39.000 0.193 0.000 1.215 45 F HN 0.235 nan 8.300 nan 0.000 0.471 46 K N 0.103 120.704 120.400 0.334 0.000 2.361 46 K HA 0.110 4.430 4.320 -0.000 0.000 0.196 46 K C 0.054 176.809 176.600 0.257 0.000 1.039 46 K CA 0.484 56.921 56.287 0.249 0.000 1.001 46 K CB 0.357 32.946 32.500 0.148 0.000 0.795 46 K HN 0.622 nan 8.250 nan 0.000 0.495 47 S N -1.991 113.776 115.700 0.111 0.000 2.588 47 S HA 0.527 4.997 4.470 -0.000 0.000 0.275 47 S C 0.585 174.755 174.600 -0.716 0.000 1.130 47 S CA -0.550 57.497 58.200 -0.254 0.000 0.855 47 S CB 1.829 64.953 63.200 -0.127 0.000 1.116 47 S HN -0.006 nan 8.310 nan 0.000 0.472 48 A N 1.017 123.072 122.820 -1.275 0.000 1.978 48 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 48 A C 1.766 179.107 177.584 -0.405 0.000 1.170 48 A CA 1.966 53.466 52.037 -0.895 0.000 0.636 48 A CB -1.113 17.523 19.000 -0.607 0.000 0.810 48 A HN 0.874 nan 8.150 nan 0.000 0.448 49 E N 0.537 120.555 120.200 -0.304 0.000 2.072 49 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 49 E C 1.572 178.055 176.600 -0.195 0.000 0.985 49 E CA 1.294 57.579 56.400 -0.191 0.000 0.801 49 E CB -0.284 29.340 29.700 -0.126 0.000 0.750 49 E HN 0.550 nan 8.360 nan 0.000 0.452 50 D N -0.218 120.074 120.400 -0.180 0.000 2.104 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 50 D C 2.009 178.032 176.300 -0.462 0.000 0.994 50 D CA 1.091 54.998 54.000 -0.155 0.000 0.830 50 D CB -0.687 40.148 40.800 0.057 0.000 0.959 50 D HN 0.245 nan 8.370 nan 0.000 0.452 51 c N 0.676 118.878 118.600 -0.663 0.000 2.432 51 c HA -0.137 4.433 4.570 -0.000 0.000 0.277 51 c C 2.614 176.337 174.090 -0.612 0.000 1.249 51 c CA 0.614 56.255 56.329 -1.146 0.000 1.725 51 c CB -0.931 41.284 42.510 -0.491 0.000 2.028 51 c HN 0.248 nan 8.230 nan 0.000 0.477 52 M N 0.202 119.599 119.600 -0.338 0.000 2.159 52 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 52 M C 2.294 178.455 176.300 -0.231 0.000 1.063 52 M CA 1.558 56.730 55.300 -0.213 0.000 1.110 52 M CB -1.496 31.022 32.600 -0.137 0.000 1.374 52 M HN 0.506 nan 8.290 nan 0.000 0.411 53 R N -0.251 120.112 120.500 -0.227 0.000 2.081 53 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 53 R C 1.962 178.166 176.300 -0.161 0.000 1.131 53 R CA 1.969 57.972 56.100 -0.161 0.000 0.960 53 R CB -0.029 30.202 30.300 -0.115 0.000 0.856 53 R HN 0.315 nan 8.270 nan 0.000 0.436 54 T N -1.276 113.144 114.554 -0.223 0.000 2.894 54 T HA -0.042 4.308 4.350 -0.000 0.000 0.258 54 T C 1.704 176.290 174.700 -0.191 0.000 1.043 54 T CA 1.085 63.118 62.100 -0.113 0.000 1.141 54 T CB 0.030 68.927 68.868 0.049 0.000 0.873 54 T HN 0.348 nan 8.240 nan 0.000 0.449 55 c N 0.879 119.258 118.600 -0.367 0.000 2.820 55 c HA 0.440 5.010 4.570 -0.000 0.000 0.323 55 c C 1.802 175.385 174.090 -0.845 0.000 1.279 55 c CA -1.138 54.839 56.329 -0.586 0.000 1.790 55 c CB -0.746 41.419 42.510 -0.574 0.000 2.328 55 c HN 0.582 nan 8.230 nan 0.000 0.579 56 G N 0.150 108.613 108.800 -0.562 0.000 2.327 56 G HA2 0.411 4.371 3.960 -0.000 0.000 0.278 56 G HA3 0.411 4.371 3.960 -0.000 0.000 0.278 56 G C 0.932 175.685 174.900 -0.245 0.000 1.145 56 G CA 1.011 45.903 45.100 -0.346 0.000 1.097 56 G HN 1.030 nan 8.290 nan 0.000 0.430 57 G N 0.255 108.936 108.800 -0.200 0.000 2.155 57 G HA2 0.302 4.262 3.960 -0.000 0.000 0.130 57 G HA3 0.302 4.262 3.960 -0.000 0.000 0.130 57 G C 0.345 175.156 174.900 -0.149 0.000 1.027 57 G CA 0.144 45.168 45.100 -0.127 0.000 0.705 57 G HN 1.530 nan 8.290 nan 0.000 0.496 58 A N 0.000 122.688 122.820 -0.220 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 58 A CB 0.000 18.823 19.000 -0.295 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486