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 2ftl_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 0.000 176.310 176.300 0.016 0.000 0.893 1 R CA 0.000 nan 56.100 nan 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 P HA 0.254 nan 4.420 nan 0.000 0.263 2 P C -1.280 176.041 177.300 0.035 0.000 1.195 2 P CA -0.122 62.996 63.100 0.030 0.000 0.762 2 P CB 0.558 32.282 31.700 0.040 0.000 0.799 3 D N 2.343 122.743 120.400 -0.001 0.000 2.339 3 D HA 0.001 4.641 4.640 -0.000 0.000 0.256 3 D C 0.827 177.113 176.300 -0.023 0.000 1.214 3 D CA -0.500 53.453 54.000 -0.077 0.000 0.877 3 D CB 0.288 41.025 40.800 -0.104 0.000 1.111 3 D HN 0.295 nan 8.370 nan 0.000 0.478 4 F N 1.827 121.804 119.950 0.045 0.000 2.408 4 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 4 F C 1.844 177.706 175.800 0.103 0.000 1.090 4 F CA -0.137 57.893 58.000 0.051 0.000 1.427 4 F CB -1.112 37.907 39.000 0.031 0.000 1.070 4 F HN 0.278 nan 8.300 nan 0.000 0.549 5 c N 1.240 119.769 118.600 -0.117 0.000 2.456 5 c HA 0.073 4.643 4.570 -0.000 0.000 0.279 5 c C 2.468 176.709 174.090 0.252 0.000 1.427 5 c CA 0.398 56.787 56.329 0.099 0.000 1.778 5 c CB -1.476 40.948 42.510 -0.143 0.000 1.842 5 c HN 0.584 nan 8.230 nan 0.000 0.531 6 L N 0.100 121.415 121.223 0.154 0.000 2.607 6 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 6 L C 0.556 177.503 176.870 0.129 0.000 1.123 6 L CA 0.376 55.307 54.840 0.152 0.000 0.890 6 L CB -0.400 41.714 42.059 0.091 0.000 1.103 6 L HN 0.288 nan 8.230 nan 0.000 0.468 7 E N 1.383 121.669 120.200 0.142 0.000 2.331 7 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 7 E C -2.149 174.487 176.600 0.061 0.000 1.036 7 E CA -2.009 54.445 56.400 0.089 0.000 0.864 7 E CB 0.601 30.352 29.700 0.085 0.000 1.035 7 E HN -0.074 nan 8.360 nan 0.000 0.408 8 P HA 0.071 nan 4.420 nan 0.000 0.269 8 P C -2.319 174.835 177.300 -0.243 0.000 1.215 8 P CA -0.821 62.215 63.100 -0.106 0.000 0.780 8 P CB -0.197 31.455 31.700 -0.080 0.000 0.898 9 P HA -0.013 nan 4.420 nan 0.000 0.268 9 P C -1.346 175.688 177.300 -0.443 0.000 1.205 9 P CA 0.334 62.858 63.100 -0.961 0.000 0.771 9 P CB 0.284 30.743 31.700 -2.068 0.000 0.858 10 Y N 1.814 121.905 120.300 -0.349 0.000 2.356 10 Y HA 0.190 4.740 4.550 -0.000 0.000 0.334 10 Y C 1.372 177.426 175.900 0.257 0.000 0.958 10 Y CA -0.136 57.946 58.100 -0.031 0.000 1.196 10 Y CB 1.198 39.657 38.460 -0.003 0.000 1.137 10 Y HN 0.280 nan 8.280 nan 0.000 0.485 11 T N 3.925 118.403 114.554 -0.127 0.000 2.821 11 T HA 0.193 4.543 4.350 -0.000 0.000 0.267 11 T C 0.719 175.240 174.700 -0.298 0.000 1.046 11 T CA 1.396 63.480 62.100 -0.028 0.000 1.139 11 T CB -0.651 68.175 68.868 -0.070 0.000 0.871 11 T HN 1.128 nan 8.240 nan 0.000 0.454 12 G N 1.388 109.650 108.800 -0.897 0.000 2.746 12 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.685 12 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.685 12 G C -2.021 172.685 174.900 -0.324 0.000 1.350 12 G CA -0.302 44.390 45.100 -0.679 0.000 0.837 12 G HN 0.143 nan 8.290 nan 0.000 0.564 13 P HA 0.124 nan 4.420 nan 0.000 0.227 13 P C 1.103 178.337 177.300 -0.109 0.000 1.161 13 P CA 0.818 63.860 63.100 -0.096 0.000 0.788 13 P CB 0.070 31.754 31.700 -0.026 0.000 0.822 14 c N 1.291 119.805 118.600 -0.143 0.000 2.657 14 c HA 0.156 4.726 4.570 -0.000 0.000 0.404 14 c C 1.574 175.563 174.090 -0.169 0.000 1.291 14 c CA -0.102 56.135 56.329 -0.152 0.000 2.218 14 c CB -0.303 42.098 42.510 -0.182 0.000 2.687 14 c HN 0.210 nan 8.230 nan 0.000 0.634 15 K N 1.223 121.544 120.400 -0.133 0.000 2.811 15 K HA 0.352 4.672 4.320 -0.000 0.000 0.217 15 K C 0.343 176.872 176.600 -0.119 0.000 1.115 15 K CA -0.074 56.143 56.287 -0.117 0.000 1.179 15 K CB 0.206 32.658 32.500 -0.081 0.000 0.994 15 K HN 0.735 nan 8.250 nan 0.000 0.464 16 A N 1.186 123.910 122.820 -0.159 0.000 2.257 16 A HA 0.435 4.755 4.320 -0.000 0.000 0.289 16 A C -0.040 177.461 177.584 -0.139 0.000 1.095 16 A CA -0.524 51.430 52.037 -0.139 0.000 0.836 16 A CB 0.604 19.508 19.000 -0.161 0.000 1.111 16 A HN 0.235 nan 8.150 nan 0.000 0.497 17 R N 1.372 121.810 120.500 -0.104 0.000 2.587 17 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 17 R C -1.661 174.589 176.300 -0.083 0.000 1.472 17 R CA -0.089 55.955 56.100 -0.092 0.000 1.578 17 R CB -0.369 29.891 30.300 -0.066 0.000 1.130 17 R HN 0.683 nan 8.270 nan 0.000 0.602 18 I N 4.221 124.733 120.570 -0.097 0.000 2.336 18 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 18 I C 0.534 176.587 176.117 -0.106 0.000 0.991 18 I CA -0.803 60.462 61.300 -0.058 0.000 1.227 18 I CB 1.558 39.565 38.000 0.010 0.000 1.366 18 I HN 0.131 nan 8.210 nan 0.000 0.466 19 I N 6.996 127.504 120.570 -0.103 0.000 2.396 19 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 19 I C 0.442 176.447 176.117 -0.187 0.000 1.056 19 I CA 0.074 61.269 61.300 -0.175 0.000 1.365 19 I CB 0.105 38.030 38.000 -0.125 0.000 1.407 19 I HN 0.541 nan 8.210 nan 0.000 0.509 20 R N 5.128 125.408 120.500 -0.366 0.000 2.930 20 R HA 0.532 4.872 4.340 -0.000 0.000 0.257 20 R C -1.290 174.982 176.300 -0.046 0.000 1.107 20 R CA -0.928 55.056 56.100 -0.193 0.000 0.999 20 R CB 1.664 31.758 30.300 -0.343 0.000 1.209 20 R HN 0.274 nan 8.270 nan 0.000 0.486 21 Y N 0.415 120.938 120.300 0.372 0.000 2.446 21 Y HA 0.502 5.052 4.550 -0.000 0.000 0.338 21 Y C 0.066 176.447 175.900 0.802 0.000 1.055 21 Y CA -0.711 57.707 58.100 0.531 0.000 1.101 21 Y CB 1.427 40.093 38.460 0.344 0.000 1.221 21 Y HN 0.483 nan 8.280 nan 0.000 0.460 22 F N 0.338 120.655 119.950 0.613 0.000 2.588 22 F HA 0.541 5.068 4.527 -0.000 0.000 0.310 22 F C -1.828 174.195 175.800 0.373 0.000 1.082 22 F CA -1.857 56.403 58.000 0.435 0.000 0.929 22 F CB 1.057 40.048 39.000 -0.014 0.000 1.254 22 F HN 0.451 nan 8.300 nan 0.000 0.455 23 Y N 3.488 123.909 120.300 0.201 0.000 2.393 23 Y HA 0.305 4.855 4.550 -0.000 0.000 0.338 23 Y C -0.200 175.650 175.900 -0.084 0.000 1.029 23 Y CA -0.268 57.817 58.100 -0.024 0.000 1.239 23 Y CB 0.438 38.944 38.460 0.077 0.000 1.170 23 Y HN 0.776 nan 8.280 nan 0.000 0.515 24 N N 5.316 123.492 118.700 -0.874 0.000 2.558 24 N HA 0.187 4.927 4.740 -0.000 0.000 0.233 24 N C 0.417 175.487 175.510 -0.732 0.000 1.038 24 N CA 0.404 53.118 53.050 -0.560 0.000 0.934 24 N CB 1.168 39.368 38.487 -0.479 0.000 1.175 24 N HN 0.906 nan 8.380 nan 0.000 0.512 25 A N 4.297 126.832 122.820 -0.475 0.000 1.940 25 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 25 A C 2.074 179.571 177.584 -0.145 0.000 1.176 25 A CA 1.352 53.234 52.037 -0.258 0.000 0.631 25 A CB -0.332 18.704 19.000 0.060 0.000 0.814 25 A HN 0.728 nan 8.150 nan 0.000 0.446 26 K N -0.473 119.865 120.400 -0.104 0.000 2.057 26 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 26 K C 1.907 178.461 176.600 -0.076 0.000 1.049 26 K CA 1.263 57.516 56.287 -0.056 0.000 0.931 26 K CB -0.256 32.229 32.500 -0.024 0.000 0.714 26 K HN 0.382 nan 8.250 nan 0.000 0.440 27 A N -0.039 122.704 122.820 -0.127 0.000 2.178 27 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 27 A C 1.221 178.724 177.584 -0.135 0.000 1.157 27 A CA 0.793 52.761 52.037 -0.115 0.000 0.780 27 A CB -0.171 18.759 19.000 -0.117 0.000 0.828 27 A HN 0.530 nan 8.150 nan 0.000 0.476 28 G N -0.435 108.236 108.800 -0.216 0.000 2.221 28 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.265 28 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.265 28 G C -0.029 174.808 174.900 -0.105 0.000 1.041 28 G CA 0.712 45.733 45.100 -0.132 0.000 0.807 28 G HN 1.684 nan 8.290 nan 0.000 0.502 29 L N -3.875 117.174 121.223 -0.290 0.000 2.622 29 L HA 0.770 5.110 4.340 -0.000 0.000 0.258 29 L C -0.107 176.630 176.870 -0.222 0.000 0.996 29 L CA -1.475 53.286 54.840 -0.132 0.000 0.858 29 L CB 1.092 43.105 42.059 -0.077 0.000 1.449 29 L HN 0.047 nan 8.230 nan 0.000 0.411 30 c N 1.865 120.447 118.600 -0.030 0.000 2.576 30 c HA 0.494 5.064 4.570 -0.000 0.000 0.401 30 c C 0.370 174.455 174.090 -0.008 0.000 1.314 30 c CA 0.144 56.473 56.329 -0.001 0.000 1.855 30 c CB 0.260 42.831 42.510 0.102 0.000 2.537 30 c HN 0.827 nan 8.230 nan 0.000 0.578 31 Q N 2.050 121.709 119.800 -0.235 0.000 2.399 31 Q HA 0.598 4.938 4.340 -0.000 0.000 0.276 31 Q C -0.082 175.930 176.000 0.019 0.000 1.098 31 Q CA -0.377 55.319 55.803 -0.178 0.000 0.827 31 Q CB 1.682 30.165 28.738 -0.425 0.000 1.386 31 Q HN 0.787 nan 8.270 nan 0.000 0.443 32 T N -0.093 114.469 114.554 0.014 0.000 2.913 32 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 32 T C -0.320 174.597 174.700 0.362 0.000 1.008 32 T CA -0.491 61.575 62.100 -0.056 0.000 1.067 32 T CB 0.469 69.189 68.868 -0.246 0.000 0.996 32 T HN 0.538 nan 8.240 nan 0.000 0.513 33 F N -1.088 118.909 119.950 0.078 0.000 2.741 33 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 33 F C -1.866 173.951 175.800 0.028 0.000 1.153 33 F CA -1.693 56.348 58.000 0.068 0.000 0.931 33 F CB 0.873 39.880 39.000 0.012 0.000 1.335 33 F HN 0.443 nan 8.300 nan 0.000 0.460 34 V N 2.988 122.859 119.914 -0.071 0.000 2.406 34 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 34 V C -1.028 174.942 176.094 -0.207 0.000 1.043 34 V CA -0.395 61.795 62.300 -0.185 0.000 0.915 34 V CB 0.661 32.453 31.823 -0.052 0.000 0.988 34 V HN 0.704 nan 8.190 nan 0.000 0.466 35 Y N 3.619 123.634 120.300 -0.474 0.000 2.330 35 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 35 Y C 1.148 176.951 175.900 -0.161 0.000 1.036 35 Y CA -0.945 56.976 58.100 -0.299 0.000 1.125 35 Y CB 1.942 40.190 38.460 -0.353 0.000 1.194 35 Y HN 0.603 nan 8.280 nan 0.000 0.469 36 G N 2.115 110.568 108.800 -0.578 0.000 2.650 36 G HA2 0.271 4.231 3.960 -0.000 0.000 0.214 36 G HA3 0.271 4.231 3.960 -0.000 0.000 0.214 36 G C 1.041 175.520 174.900 -0.703 0.000 1.136 36 G CA 0.449 45.228 45.100 -0.535 0.000 0.789 36 G HN 1.643 nan 8.290 nan 0.000 0.536 37 G N -1.793 106.149 108.800 -1.431 0.000 2.218 37 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.216 37 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.216 37 G C 0.401 175.030 174.900 -0.452 0.000 0.994 37 G CA 0.401 45.017 45.100 -0.807 0.000 0.637 37 G HN 1.562 nan 8.290 nan 0.000 0.505 38 c N -1.852 116.492 118.600 -0.426 0.000 3.241 38 c HA 0.879 5.449 4.570 -0.000 0.000 0.312 38 c C 0.715 174.917 174.090 0.186 0.000 1.350 38 c CA -0.234 56.098 56.329 0.005 0.000 1.415 38 c CB 1.957 44.452 42.510 -0.025 0.000 1.770 38 c HN 1.121 nan 8.230 nan 0.000 0.466 39 R N -0.537 120.096 120.500 0.222 0.000 3.531 39 R HA -0.135 4.205 4.340 -0.000 0.000 0.280 39 R C 0.339 176.860 176.300 0.368 0.000 1.130 39 R CA 1.130 57.381 56.100 0.252 0.000 0.757 39 R CB -2.558 27.899 30.300 0.263 0.000 1.218 39 R HN 1.773 nan 8.270 nan 0.000 0.454 40 A N 1.024 124.054 122.820 0.350 0.000 2.483 40 A HA 0.278 4.598 4.320 -0.000 0.000 0.238 40 A C 0.839 178.456 177.584 0.055 0.000 1.070 40 A CA 0.355 52.509 52.037 0.196 0.000 0.770 40 A CB 0.480 19.363 19.000 -0.195 0.000 1.008 40 A HN 0.274 nan 8.150 nan 0.000 0.497 41 K N 0.458 120.878 120.400 0.034 0.000 2.209 41 K HA 0.326 4.646 4.320 -0.000 0.000 0.238 41 K C 0.929 177.409 176.600 -0.201 0.000 1.028 41 K CA -0.747 55.480 56.287 -0.101 0.000 0.935 41 K CB 0.789 33.227 32.500 -0.102 0.000 1.162 41 K HN 0.669 nan 8.250 nan 0.000 0.485 42 R N 0.466 120.785 120.500 -0.302 0.000 2.193 42 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 42 R C 0.687 176.736 176.300 -0.417 0.000 1.055 42 R CA 0.504 56.277 56.100 -0.546 0.000 0.995 42 R CB -0.135 29.461 30.300 -1.173 0.000 0.893 42 R HN 0.349 nan 8.270 nan 0.000 0.459 43 N N 1.930 120.589 118.700 -0.069 0.000 3.245 43 N HA -0.034 4.706 4.740 -0.000 0.000 0.296 43 N C -1.395 174.090 175.510 -0.042 0.000 1.254 43 N CA 0.067 53.194 53.050 0.128 0.000 1.190 43 N CB -0.248 38.434 38.487 0.323 0.000 1.460 43 N HN 0.063 nan 8.380 nan 0.000 0.538 44 N N 2.109 120.511 118.700 -0.496 0.000 2.616 44 N HA 0.200 4.940 4.740 -0.000 0.000 0.281 44 N C -1.897 173.279 175.510 -0.556 0.000 1.145 44 N CA -0.233 52.711 53.050 -0.178 0.000 0.919 44 N CB 0.253 38.643 38.487 -0.162 0.000 1.509 44 N HN -0.031 nan 8.380 nan 0.000 0.537 45 F N 1.433 121.543 119.950 0.266 0.000 2.577 45 F HA 0.493 5.020 4.527 -0.000 0.000 0.318 45 F C 1.631 177.558 175.800 0.210 0.000 1.065 45 F CA -0.797 57.319 58.000 0.194 0.000 0.929 45 F CB 2.100 41.219 39.000 0.198 0.000 1.237 45 F HN 0.229 nan 8.300 nan 0.000 0.468 46 K N 0.233 120.820 120.400 0.313 0.000 2.418 46 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 46 K C 0.021 176.766 176.600 0.242 0.000 1.035 46 K CA 0.547 56.973 56.287 0.231 0.000 1.003 46 K CB 0.172 32.754 32.500 0.137 0.000 0.793 46 K HN 0.632 nan 8.250 nan 0.000 0.494 47 S N -2.097 113.696 115.700 0.154 0.000 2.596 47 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 47 S C 0.480 174.736 174.600 -0.573 0.000 1.155 47 S CA -0.569 57.534 58.200 -0.162 0.000 0.827 47 S CB 1.754 64.898 63.200 -0.093 0.000 1.130 47 S HN -0.034 nan 8.310 nan 0.000 0.467 48 A N 0.917 123.107 122.820 -1.051 0.000 1.933 48 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 48 A C 1.765 179.113 177.584 -0.393 0.000 1.175 48 A CA 1.859 53.376 52.037 -0.866 0.000 0.628 48 A CB -1.123 17.491 19.000 -0.643 0.000 0.814 48 A HN 0.877 nan 8.150 nan 0.000 0.444 49 E N 0.526 120.554 120.200 -0.286 0.000 2.077 49 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 49 E C 1.534 178.018 176.600 -0.193 0.000 0.989 49 E CA 1.402 57.690 56.400 -0.187 0.000 0.800 49 E CB -0.235 29.391 29.700 -0.123 0.000 0.746 49 E HN 0.545 nan 8.360 nan 0.000 0.452 50 D N -0.412 119.883 120.400 -0.174 0.000 2.117 50 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 50 D C 1.976 177.974 176.300 -0.504 0.000 0.987 50 D CA 0.905 54.813 54.000 -0.154 0.000 0.829 50 D CB -0.613 40.227 40.800 0.066 0.000 0.961 50 D HN 0.238 nan 8.370 nan 0.000 0.460 51 c N 0.444 118.635 118.600 -0.680 0.000 2.432 51 c HA -0.087 4.483 4.570 -0.000 0.000 0.277 51 c C 2.699 176.413 174.090 -0.628 0.000 1.249 51 c CA 0.622 56.268 56.329 -1.138 0.000 1.725 51 c CB -1.055 41.206 42.510 -0.414 0.000 2.028 51 c HN 0.283 nan 8.230 nan 0.000 0.477 52 M N -0.189 119.199 119.600 -0.353 0.000 2.175 52 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 52 M C 2.528 178.685 176.300 -0.239 0.000 1.063 52 M CA 1.679 56.838 55.300 -0.236 0.000 1.119 52 M CB -0.676 31.832 32.600 -0.153 0.000 1.377 52 M HN 0.436 nan 8.290 nan 0.000 0.415 53 R N -0.073 120.288 120.500 -0.230 0.000 2.075 53 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 53 R C 1.772 177.973 176.300 -0.166 0.000 1.126 53 R CA 1.873 57.874 56.100 -0.164 0.000 0.963 53 R CB -0.099 30.129 30.300 -0.119 0.000 0.858 53 R HN 0.275 nan 8.270 nan 0.000 0.435 54 T N -1.172 113.244 114.554 -0.230 0.000 2.894 54 T HA -0.020 4.330 4.350 -0.000 0.000 0.258 54 T C 1.487 176.073 174.700 -0.190 0.000 1.043 54 T CA 0.941 62.966 62.100 -0.124 0.000 1.141 54 T CB 0.145 69.034 68.868 0.035 0.000 0.873 54 T HN 0.338 nan 8.240 nan 0.000 0.449 55 c N 1.560 119.955 118.600 -0.342 0.000 3.336 55 c HA 0.489 5.059 4.570 -0.000 0.000 0.291 55 c C 1.643 175.273 174.090 -0.767 0.000 1.363 55 c CA -1.543 54.485 56.329 -0.501 0.000 1.737 55 c CB -0.895 41.370 42.510 -0.408 0.000 2.274 55 c HN 0.582 nan 8.230 nan 0.000 0.663 56 G N 0.233 108.747 108.800 -0.476 0.000 2.225 56 G HA2 0.374 4.334 3.960 -0.000 0.000 0.245 56 G HA3 0.374 4.334 3.960 -0.000 0.000 0.245 56 G C 1.105 175.812 174.900 -0.323 0.000 1.249 56 G CA 0.999 45.885 45.100 -0.358 0.000 0.919 56 G HN 1.183 nan 8.290 nan 0.000 0.486 57 G N 0.640 109.295 108.800 -0.242 0.000 2.148 57 G HA2 0.128 4.088 3.960 -0.000 0.000 0.254 57 G HA3 0.128 4.088 3.960 -0.000 0.000 0.254 57 G C 0.798 175.609 174.900 -0.149 0.000 0.981 57 G CA 0.735 45.761 45.100 -0.125 0.000 0.670 57 G HN 1.845 nan 8.290 nan 0.000 0.528 58 A N 0.000 122.620 122.820 -0.333 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.914 52.037 -0.204 0.000 0.836 58 A CB 0.000 18.772 19.000 -0.380 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486