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 3ldi_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGG 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 0.000 176.162 176.300 -0.230 0.000 0.893 1 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 1 R CB 0.000 30.164 30.300 -0.227 0.000 0.687 2 P HA 0.103 nan 4.420 nan 0.000 0.267 2 P C -0.255 176.810 177.300 -0.392 0.000 1.200 2 P CA -0.304 62.545 63.100 -0.417 0.000 0.772 2 P CB 0.677 31.876 31.700 -0.836 0.000 0.855 3 D N 0.947 121.229 120.400 -0.196 0.000 2.218 3 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 3 D C 1.605 177.896 176.300 -0.016 0.000 0.976 3 D CA 1.064 55.020 54.000 -0.074 0.000 0.853 3 D CB -0.341 40.459 40.800 -0.001 0.000 0.939 3 D HN 0.504 nan 8.370 nan 0.000 0.481 4 F N 0.698 120.676 119.950 0.045 0.000 2.307 4 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 4 F C 1.971 177.833 175.800 0.103 0.000 1.076 4 F CA -0.079 57.951 58.000 0.050 0.000 1.383 4 F CB -1.460 37.556 39.000 0.026 0.000 1.055 4 F HN -0.083 nan 8.300 nan 0.000 0.526 5 c N 1.335 119.879 118.600 -0.093 0.000 2.430 5 c HA 0.014 4.584 4.570 -0.000 0.000 0.288 5 c C 2.497 176.749 174.090 0.271 0.000 1.448 5 c CA 0.546 56.951 56.329 0.127 0.000 1.784 5 c CB -1.823 40.610 42.510 -0.129 0.000 1.776 5 c HN 0.602 nan 8.230 nan 0.000 0.547 6 L N -0.178 121.148 121.223 0.171 0.000 2.640 6 L HA 0.153 4.492 4.340 -0.000 0.000 0.230 6 L C 0.686 177.635 176.870 0.131 0.000 1.123 6 L CA 0.281 55.213 54.840 0.153 0.000 0.900 6 L CB -0.355 41.760 42.059 0.093 0.000 1.146 6 L HN 0.227 nan 8.230 nan 0.000 0.484 7 E N 1.489 121.776 120.200 0.145 0.000 2.366 7 E HA 0.238 4.588 4.350 -0.000 0.000 0.266 7 E C -2.146 174.487 176.600 0.056 0.000 1.051 7 E CA -2.045 54.406 56.400 0.086 0.000 0.884 7 E CB 0.203 29.948 29.700 0.075 0.000 1.006 7 E HN -0.074 nan 8.360 nan 0.000 0.417 8 P HA 0.128 nan 4.420 nan 0.000 0.272 8 P C -2.357 174.770 177.300 -0.289 0.000 1.223 8 P CA -1.024 61.994 63.100 -0.136 0.000 0.784 8 P CB -0.387 31.253 31.700 -0.100 0.000 0.923 9 P HA 0.030 nan 4.420 nan 0.000 0.269 9 P C -1.318 175.697 177.300 -0.475 0.000 1.209 9 P CA 0.339 62.831 63.100 -1.014 0.000 0.776 9 P CB 0.218 30.746 31.700 -1.955 0.000 0.876 10 Y N 1.012 121.039 120.300 -0.455 0.000 2.363 10 Y HA 0.229 4.779 4.550 -0.000 0.000 0.325 10 Y C 1.228 177.271 175.900 0.239 0.000 0.984 10 Y CA -0.145 57.909 58.100 -0.076 0.000 1.248 10 Y CB 1.121 39.554 38.460 -0.045 0.000 1.116 10 Y HN 0.257 nan 8.280 nan 0.000 0.470 11 T N 3.682 118.174 114.554 -0.104 0.000 2.777 11 T HA 0.227 4.577 4.350 -0.000 0.000 0.266 11 T C 0.839 175.405 174.700 -0.224 0.000 1.040 11 T CA 1.478 63.593 62.100 0.026 0.000 1.141 11 T CB -0.730 68.112 68.868 -0.042 0.000 0.868 11 T HN 1.161 nan 8.240 nan 0.000 0.444 12 G N 1.404 109.726 108.800 -0.798 0.000 2.796 12 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.571 12 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.571 12 G C -2.023 172.696 174.900 -0.303 0.000 1.370 12 G CA -0.273 44.453 45.100 -0.623 0.000 0.856 12 G HN 0.192 nan 8.290 nan 0.000 0.538 13 P HA 0.187 nan 4.420 nan 0.000 0.235 13 P C 1.042 178.279 177.300 -0.105 0.000 1.177 13 P CA 0.711 63.754 63.100 -0.094 0.000 0.785 13 P CB 0.109 31.792 31.700 -0.028 0.000 0.885 14 c N 1.223 119.738 118.600 -0.140 0.000 2.580 14 c HA 0.252 4.822 4.570 -0.000 0.000 0.371 14 c C 1.807 175.800 174.090 -0.161 0.000 1.308 14 c CA -0.279 55.963 56.329 -0.146 0.000 2.428 14 c CB 0.485 42.889 42.510 -0.177 0.000 2.529 14 c HN 0.178 nan 8.230 nan 0.000 0.657 15 K N 0.647 120.968 120.400 -0.133 0.000 2.373 15 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 15 K C 0.544 177.075 176.600 -0.116 0.000 1.025 15 K CA 0.091 56.312 56.287 -0.111 0.000 1.115 15 K CB -0.154 32.299 32.500 -0.078 0.000 0.858 15 K HN 0.699 nan 8.250 nan 0.000 0.525 16 A N 1.499 124.229 122.820 -0.151 0.000 2.346 16 A HA 0.338 4.658 4.320 -0.000 0.000 0.252 16 A C -0.086 177.411 177.584 -0.145 0.000 1.089 16 A CA -0.121 51.832 52.037 -0.141 0.000 0.797 16 A CB 0.270 19.175 19.000 -0.160 0.000 1.047 16 A HN 0.240 nan 8.150 nan 0.000 0.494 17 R N 0.715 121.149 120.500 -0.111 0.000 2.564 17 R HA 0.332 4.672 4.340 -0.000 0.000 0.282 17 R C -1.274 174.970 176.300 -0.093 0.000 1.573 17 R CA -0.171 55.870 56.100 -0.098 0.000 1.588 17 R CB 0.665 30.923 30.300 -0.070 0.000 1.154 17 R HN 0.518 nan 8.270 nan 0.000 0.606 18 I N 3.179 123.682 120.570 -0.111 0.000 2.378 18 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 18 I C 0.549 176.575 176.117 -0.151 0.000 0.992 18 I CA -1.052 60.194 61.300 -0.090 0.000 1.154 18 I CB 1.443 39.422 38.000 -0.035 0.000 1.315 18 I HN 0.348 nan 8.210 nan 0.000 0.448 19 I N 6.527 126.997 120.570 -0.167 0.000 2.587 19 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 19 I C 0.697 176.583 176.117 -0.385 0.000 1.134 19 I CA 0.294 61.429 61.300 -0.275 0.000 1.410 19 I CB -0.208 37.656 38.000 -0.227 0.000 1.392 19 I HN 0.439 nan 8.210 nan 0.000 0.545 20 R N 5.454 125.598 120.500 -0.593 0.000 2.912 20 R HA 0.539 4.879 4.340 -0.000 0.000 0.262 20 R C -1.250 174.797 176.300 -0.421 0.000 1.057 20 R CA -0.956 54.820 56.100 -0.541 0.000 0.981 20 R CB 1.737 31.684 30.300 -0.589 0.000 1.201 20 R HN 0.282 nan 8.270 nan 0.000 0.484 21 Y N 0.565 121.066 120.300 0.336 0.000 2.446 21 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 21 Y C 0.132 176.508 175.900 0.793 0.000 1.055 21 Y CA -0.880 57.516 58.100 0.493 0.000 1.101 21 Y CB 1.301 39.932 38.460 0.286 0.000 1.221 21 Y HN 0.466 nan 8.280 nan 0.000 0.460 22 F N 0.173 120.509 119.950 0.643 0.000 2.599 22 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 22 F C -1.750 174.279 175.800 0.381 0.000 1.076 22 F CA -2.021 56.260 58.000 0.468 0.000 0.937 22 F CB 0.837 39.885 39.000 0.079 0.000 1.282 22 F HN 0.410 nan 8.300 nan 0.000 0.460 23 Y N 3.455 123.862 120.300 0.178 0.000 2.402 23 Y HA 0.304 4.854 4.550 -0.000 0.000 0.333 23 Y C -0.140 175.731 175.900 -0.048 0.000 1.076 23 Y CA -0.351 57.729 58.100 -0.033 0.000 1.299 23 Y CB 0.384 38.883 38.460 0.064 0.000 1.197 23 Y HN 0.768 nan 8.280 nan 0.000 0.517 24 N N 5.186 123.430 118.700 -0.760 0.000 2.558 24 N HA 0.218 4.958 4.740 -0.000 0.000 0.233 24 N C 0.427 175.530 175.510 -0.679 0.000 1.038 24 N CA 0.473 53.245 53.050 -0.462 0.000 0.934 24 N CB 1.092 39.365 38.487 -0.358 0.000 1.175 24 N HN 0.895 nan 8.380 nan 0.000 0.512 25 A N 4.580 127.150 122.820 -0.416 0.000 1.883 25 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 25 A C 2.059 179.553 177.584 -0.151 0.000 1.186 25 A CA 1.419 53.312 52.037 -0.241 0.000 0.624 25 A CB -0.463 18.576 19.000 0.064 0.000 0.822 25 A HN 0.741 nan 8.150 nan 0.000 0.444 26 K N -0.522 119.824 120.400 -0.091 0.000 2.089 26 K HA -0.185 4.134 4.320 -0.000 0.000 0.210 26 K C 1.923 178.476 176.600 -0.079 0.000 1.048 26 K CA 1.567 57.822 56.287 -0.054 0.000 0.926 26 K CB -0.282 32.205 32.500 -0.022 0.000 0.714 26 K HN 0.426 nan 8.250 nan 0.000 0.448 27 A N -0.345 122.393 122.820 -0.137 0.000 2.081 27 A HA 0.199 4.519 4.320 -0.000 0.000 0.214 27 A C 1.332 178.826 177.584 -0.150 0.000 1.158 27 A CA 0.913 52.873 52.037 -0.128 0.000 0.724 27 A CB -0.095 18.825 19.000 -0.133 0.000 0.826 27 A HN 0.538 nan 8.150 nan 0.000 0.463 28 G N -0.628 108.026 108.800 -0.243 0.000 2.176 28 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.252 28 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.252 28 G C 0.009 174.856 174.900 -0.090 0.000 1.024 28 G CA 0.716 45.735 45.100 -0.135 0.000 0.755 28 G HN 1.645 nan 8.290 nan 0.000 0.507 29 L N -4.576 116.470 121.223 -0.294 0.000 2.720 29 L HA 0.807 5.147 4.340 -0.000 0.000 0.261 29 L C 0.176 176.905 176.870 -0.235 0.000 1.046 29 L CA -1.614 53.161 54.840 -0.109 0.000 0.886 29 L CB 0.746 42.765 42.059 -0.067 0.000 1.493 29 L HN 0.052 nan 8.230 nan 0.000 0.407 30 c N 0.653 119.219 118.600 -0.057 0.000 2.605 30 c HA 0.575 5.145 4.570 -0.000 0.000 0.404 30 c C 0.204 174.200 174.090 -0.156 0.000 1.284 30 c CA 0.049 56.314 56.329 -0.106 0.000 2.199 30 c CB 0.533 43.035 42.510 -0.013 0.000 2.647 30 c HN 0.749 nan 8.230 nan 0.000 0.604 31 Q N 0.008 119.640 119.800 -0.281 0.000 2.544 31 Q HA 0.506 4.846 4.340 -0.000 0.000 0.291 31 Q C -0.530 175.573 176.000 0.173 0.000 1.068 31 Q CA -0.523 55.200 55.803 -0.133 0.000 0.785 31 Q CB 2.151 30.693 28.738 -0.327 0.000 1.481 31 Q HN 0.812 nan 8.270 nan 0.000 0.430 32 T N -1.146 113.577 114.554 0.282 0.000 2.913 32 T HA 0.696 5.045 4.350 -0.000 0.000 0.287 32 T C -0.436 174.581 174.700 0.529 0.000 1.008 32 T CA -0.430 61.834 62.100 0.272 0.000 1.067 32 T CB 0.331 69.239 68.868 0.068 0.000 0.996 32 T HN 0.460 nan 8.240 nan 0.000 0.513 33 F N -0.395 119.675 119.950 0.200 0.000 2.685 33 F HA 0.742 5.269 4.527 -0.000 0.000 0.315 33 F C -1.653 174.177 175.800 0.050 0.000 1.126 33 F CA -1.847 56.229 58.000 0.127 0.000 0.950 33 F CB 0.762 39.798 39.000 0.061 0.000 1.360 33 F HN 0.444 nan 8.300 nan 0.000 0.469 34 V N 2.801 122.691 119.914 -0.040 0.000 2.432 34 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 34 V C -1.077 174.928 176.094 -0.148 0.000 1.043 34 V CA -0.489 61.719 62.300 -0.152 0.000 0.925 34 V CB 0.643 32.440 31.823 -0.043 0.000 0.985 34 V HN 0.758 nan 8.190 nan 0.000 0.466 35 Y N 3.344 123.399 120.300 -0.408 0.000 2.360 35 Y HA 0.636 5.185 4.550 -0.000 0.000 0.337 35 Y C 1.102 176.914 175.900 -0.147 0.000 1.039 35 Y CA -0.819 57.119 58.100 -0.269 0.000 1.109 35 Y CB 2.015 40.254 38.460 -0.367 0.000 1.201 35 Y HN 0.609 nan 8.280 nan 0.000 0.458 36 G N 1.983 110.448 108.800 -0.558 0.000 2.572 36 G HA2 0.281 4.240 3.960 -0.000 0.000 0.216 36 G HA3 0.281 4.240 3.960 -0.000 0.000 0.216 36 G C 0.982 175.497 174.900 -0.642 0.000 1.133 36 G CA 0.423 45.227 45.100 -0.493 0.000 0.791 36 G HN 1.658 nan 8.290 nan 0.000 0.538 37 G N -1.901 106.132 108.800 -1.279 0.000 2.211 37 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.201 37 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.201 37 G C 0.286 174.924 174.900 -0.437 0.000 0.997 37 G CA 0.284 44.915 45.100 -0.781 0.000 0.652 37 G HN 1.569 nan 8.290 nan 0.000 0.500 38 c N -1.909 116.457 118.600 -0.391 0.000 3.239 38 c HA 0.844 5.414 4.570 -0.000 0.000 0.317 38 c C 0.666 174.861 174.090 0.175 0.000 1.310 38 c CA -0.242 56.090 56.329 0.005 0.000 1.371 38 c CB 1.705 44.199 42.510 -0.026 0.000 1.714 38 c HN 1.136 nan 8.230 nan 0.000 0.473 39 R N -0.334 120.291 120.500 0.208 0.000 3.423 39 R HA -0.133 4.207 4.340 -0.000 0.000 0.271 39 R C 0.378 176.891 176.300 0.355 0.000 1.093 39 R CA 1.122 57.364 56.100 0.236 0.000 0.730 39 R CB -2.239 28.204 30.300 0.239 0.000 1.190 39 R HN 1.664 nan 8.270 nan 0.000 0.437 40 A N 1.198 124.212 122.820 0.324 0.000 2.483 40 A HA 0.277 4.597 4.320 -0.000 0.000 0.238 40 A C 0.779 178.394 177.584 0.051 0.000 1.070 40 A CA 0.376 52.533 52.037 0.200 0.000 0.770 40 A CB 0.472 19.413 19.000 -0.098 0.000 1.008 40 A HN 0.328 nan 8.150 nan 0.000 0.497 41 K N 0.318 120.728 120.400 0.017 0.000 2.419 41 K HA 0.364 4.683 4.320 -0.000 0.000 0.246 41 K C 1.011 177.469 176.600 -0.238 0.000 1.037 41 K CA -0.733 55.477 56.287 -0.129 0.000 0.982 41 K CB 0.717 33.132 32.500 -0.143 0.000 1.283 41 K HN 0.648 nan 8.250 nan 0.000 0.500 42 R N 0.437 120.721 120.500 -0.360 0.000 2.193 42 R HA -0.014 4.325 4.340 -0.000 0.000 0.213 42 R C 0.554 176.501 176.300 -0.588 0.000 1.055 42 R CA 0.430 56.090 56.100 -0.733 0.000 0.995 42 R CB -0.079 29.351 30.300 -1.451 0.000 0.893 42 R HN 0.334 nan 8.270 nan 0.000 0.459 43 N N 1.935 120.573 118.700 -0.102 0.000 3.254 43 N HA -0.039 4.700 4.740 -0.000 0.000 0.308 43 N C -1.356 174.207 175.510 0.089 0.000 1.281 43 N CA 0.205 53.377 53.050 0.203 0.000 1.212 43 N CB -0.314 38.372 38.487 0.331 0.000 1.478 43 N HN 0.068 nan 8.380 nan 0.000 0.548 44 N N 1.811 120.355 118.700 -0.261 0.000 2.655 44 N HA 0.170 4.910 4.740 -0.000 0.000 0.277 44 N C -2.015 173.247 175.510 -0.413 0.000 1.177 44 N CA -0.265 52.743 53.050 -0.070 0.000 0.882 44 N CB 0.094 38.500 38.487 -0.135 0.000 1.481 44 N HN -0.061 nan 8.380 nan 0.000 0.547 45 F N 1.987 122.082 119.950 0.242 0.000 2.529 45 F HA 0.432 4.958 4.527 -0.000 0.000 0.320 45 F C 1.613 177.547 175.800 0.223 0.000 1.118 45 F CA -0.863 57.261 58.000 0.207 0.000 0.915 45 F CB 2.338 41.490 39.000 0.252 0.000 1.161 45 F HN 0.358 nan 8.300 nan 0.000 0.445 46 K N 0.921 121.495 120.400 0.289 0.000 2.148 46 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 46 K C 0.638 177.458 176.600 0.368 0.000 1.050 46 K CA 0.912 57.339 56.287 0.234 0.000 0.942 46 K CB 0.152 32.734 32.500 0.137 0.000 0.724 46 K HN 0.503 nan 8.250 nan 0.000 0.446 47 S N -1.133 114.773 115.700 0.344 0.000 2.451 47 S HA 0.466 4.936 4.470 -0.000 0.000 0.301 47 S C 0.562 175.182 174.600 0.033 0.000 1.116 47 S CA -0.391 57.930 58.200 0.201 0.000 1.093 47 S CB 1.783 65.048 63.200 0.107 0.000 1.017 47 S HN 0.275 nan 8.310 nan 0.000 0.482 48 A N 3.607 126.187 122.820 -0.400 0.000 1.969 48 A HA -0.012 4.307 4.320 -0.000 0.000 0.218 48 A C 1.940 179.306 177.584 -0.364 0.000 1.169 48 A CA 1.552 53.138 52.037 -0.752 0.000 0.635 48 A CB -0.845 17.482 19.000 -1.122 0.000 0.810 48 A HN 0.988 nan 8.150 nan 0.000 0.445 49 E N 0.135 120.198 120.200 -0.227 0.000 2.058 49 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 49 E C 1.251 177.750 176.600 -0.169 0.000 0.997 49 E CA 1.648 57.954 56.400 -0.157 0.000 0.801 49 E CB -0.173 29.473 29.700 -0.090 0.000 0.746 49 E HN 0.551 nan 8.360 nan 0.000 0.450 50 D N 0.255 120.575 120.400 -0.133 0.000 2.123 50 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 50 D C 2.036 178.023 176.300 -0.522 0.000 0.992 50 D CA 1.109 55.025 54.000 -0.141 0.000 0.833 50 D CB -0.895 39.965 40.800 0.101 0.000 0.954 50 D HN 0.258 nan 8.370 nan 0.000 0.455 51 c N 0.554 118.695 118.600 -0.766 0.000 2.413 51 c HA -0.135 4.434 4.570 -0.000 0.000 0.276 51 c C 2.740 176.467 174.090 -0.605 0.000 1.236 51 c CA 0.734 56.354 56.329 -1.182 0.000 1.735 51 c CB -1.050 41.138 42.510 -0.536 0.000 2.031 51 c HN 0.292 nan 8.230 nan 0.000 0.474 52 M N -0.332 119.054 119.600 -0.357 0.000 2.099 52 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 52 M C 2.498 178.654 176.300 -0.240 0.000 1.067 52 M CA 1.939 57.100 55.300 -0.231 0.000 1.124 52 M CB -0.717 31.784 32.600 -0.165 0.000 1.353 52 M HN 0.347 nan 8.290 nan 0.000 0.410 53 R N -0.063 120.305 120.500 -0.219 0.000 2.075 53 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 53 R C 2.125 178.319 176.300 -0.176 0.000 1.126 53 R CA 1.889 57.891 56.100 -0.164 0.000 0.963 53 R CB -0.220 30.012 30.300 -0.114 0.000 0.858 53 R HN 0.271 nan 8.270 nan 0.000 0.435 54 T N -0.954 113.474 114.554 -0.210 0.000 2.737 54 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 54 T C 1.588 176.151 174.700 -0.228 0.000 1.038 54 T CA 1.362 63.385 62.100 -0.130 0.000 1.144 54 T CB -0.073 68.814 68.868 0.032 0.000 0.866 54 T HN 0.378 nan 8.240 nan 0.000 0.434 55 c N 0.819 119.193 118.600 -0.376 0.000 3.070 55 c HA 0.507 5.077 4.570 -0.000 0.000 0.280 55 c C 1.787 175.355 174.090 -0.870 0.000 1.264 55 c CA -1.106 54.860 56.329 -0.606 0.000 1.690 55 c CB -0.921 41.231 42.510 -0.597 0.000 2.049 55 c HN 0.601 nan 8.230 nan 0.000 0.636 56 G N -0.317 108.164 108.800 -0.531 0.000 2.531 56 G HA2 0.621 4.581 3.960 -0.000 0.000 0.281 56 G HA3 0.621 4.581 3.960 -0.000 0.000 0.281 56 G C -0.037 174.728 174.900 -0.225 0.000 1.382 56 G CA 0.543 45.426 45.100 -0.362 0.000 1.045 56 G HN 0.957 nan 8.290 nan 0.000 0.533 57 G N 0.000 108.726 108.800 -0.123 0.000 5.446 57 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 57 G CA 0.000 45.049 45.100 -0.084 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925