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 1p2k_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcVARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 0.000 176.326 176.300 0.043 0.000 0.893 1 R CA 0.000 56.121 56.100 0.034 0.000 0.921 1 R CB 0.000 30.312 30.300 0.020 0.000 0.687 2 P HA 0.124 nan 4.420 nan 0.000 0.274 2 P C -0.983 176.341 177.300 0.040 0.000 1.260 2 P CA -0.120 62.998 63.100 0.031 0.000 0.793 2 P CB 0.191 31.906 31.700 0.026 0.000 1.048 3 D N 0.342 120.738 120.400 -0.007 0.000 2.426 3 D HA -0.069 4.571 4.640 -0.000 0.000 0.261 3 D C 1.087 177.354 176.300 -0.054 0.000 1.245 3 D CA -0.207 53.739 54.000 -0.091 0.000 0.917 3 D CB -0.070 40.653 40.800 -0.128 0.000 1.123 3 D HN 0.304 nan 8.370 nan 0.000 0.508 4 F N 1.918 121.890 119.950 0.035 0.000 2.408 4 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 4 F C 1.935 177.790 175.800 0.092 0.000 1.090 4 F CA -0.106 57.919 58.000 0.041 0.000 1.427 4 F CB -1.110 37.903 39.000 0.021 0.000 1.070 4 F HN 0.290 nan 8.300 nan 0.000 0.549 5 c N 1.215 119.645 118.600 -0.283 0.000 2.456 5 c HA 0.070 4.640 4.570 -0.000 0.000 0.279 5 c C 2.431 176.638 174.090 0.194 0.000 1.427 5 c CA 0.433 56.751 56.329 -0.018 0.000 1.778 5 c CB -1.547 40.800 42.510 -0.272 0.000 1.842 5 c HN 0.591 nan 8.230 nan 0.000 0.531 6 L N -0.052 121.239 121.223 0.113 0.000 2.640 6 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 6 L C 0.540 177.482 176.870 0.119 0.000 1.123 6 L CA 0.310 55.230 54.840 0.133 0.000 0.900 6 L CB -0.341 41.762 42.059 0.074 0.000 1.146 6 L HN 0.251 nan 8.230 nan 0.000 0.484 7 E N 2.319 122.598 120.200 0.132 0.000 2.331 7 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 7 E C -2.093 174.545 176.600 0.063 0.000 1.036 7 E CA -1.976 54.477 56.400 0.088 0.000 0.864 7 E CB 0.621 30.372 29.700 0.085 0.000 1.035 7 E HN -0.035 nan 8.360 nan 0.000 0.408 8 P HA 0.118 nan 4.420 nan 0.000 0.269 8 P C -2.398 174.756 177.300 -0.245 0.000 1.215 8 P CA -1.102 61.935 63.100 -0.106 0.000 0.780 8 P CB -0.377 31.274 31.700 -0.081 0.000 0.898 9 P HA 0.025 nan 4.420 nan 0.000 0.268 9 P C -1.183 175.845 177.300 -0.452 0.000 1.205 9 P CA 0.357 62.865 63.100 -0.986 0.000 0.771 9 P CB 0.235 30.686 31.700 -2.082 0.000 0.858 10 Y N 1.817 121.902 120.300 -0.358 0.000 2.402 10 Y HA 0.194 4.744 4.550 -0.000 0.000 0.332 10 Y C 1.382 177.439 175.900 0.262 0.000 0.960 10 Y CA -0.090 57.991 58.100 -0.031 0.000 1.228 10 Y CB 1.187 39.645 38.460 -0.004 0.000 1.120 10 Y HN 0.281 nan 8.280 nan 0.000 0.491 11 T N 3.851 118.332 114.554 -0.123 0.000 2.812 11 T HA 0.206 4.555 4.350 -0.000 0.000 0.264 11 T C 0.722 175.288 174.700 -0.224 0.000 1.042 11 T CA 1.399 63.501 62.100 0.005 0.000 1.140 11 T CB -0.656 68.175 68.868 -0.061 0.000 0.870 11 T HN 1.125 nan 8.240 nan 0.000 0.445 12 G N 1.358 109.682 108.800 -0.794 0.000 2.756 12 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.678 12 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.678 12 G C -1.985 172.755 174.900 -0.268 0.000 1.349 12 G CA -0.295 44.474 45.100 -0.551 0.000 0.847 12 G HN 0.148 nan 8.290 nan 0.000 0.548 13 P HA 0.117 nan 4.420 nan 0.000 0.224 13 P C 1.110 178.355 177.300 -0.092 0.000 1.157 13 P CA 0.897 63.952 63.100 -0.075 0.000 0.799 13 P CB 0.062 31.756 31.700 -0.011 0.000 0.809 14 c N 1.106 119.633 118.600 -0.122 0.000 2.657 14 c HA 0.151 4.721 4.570 -0.000 0.000 0.404 14 c C 1.765 175.762 174.090 -0.155 0.000 1.291 14 c CA -0.447 55.800 56.329 -0.136 0.000 2.218 14 c CB 0.598 43.007 42.510 -0.169 0.000 2.687 14 c HN 0.182 nan 8.230 nan 0.000 0.634 15 V N 0.316 120.156 119.914 -0.123 0.000 2.955 15 V HA 0.531 4.651 4.120 -0.000 0.000 0.379 15 V C 0.590 176.616 176.094 -0.113 0.000 1.288 15 V CA -0.078 62.156 62.300 -0.111 0.000 1.358 15 V CB -1.373 30.404 31.823 -0.077 0.000 1.406 15 V HN 0.899 nan 8.190 nan 0.000 0.569 16 A N 0.951 123.679 122.820 -0.153 0.000 2.242 16 A HA 0.841 5.161 4.320 -0.000 0.000 0.304 16 A C 0.445 177.949 177.584 -0.134 0.000 1.100 16 A CA -0.853 51.102 52.037 -0.137 0.000 0.860 16 A CB 0.992 19.893 19.000 -0.165 0.000 1.168 16 A HN 0.382 nan 8.150 nan 0.000 0.503 17 R N 1.182 121.621 120.500 -0.103 0.000 2.564 17 R HA 0.402 4.742 4.340 -0.000 0.000 0.282 17 R C -1.735 174.516 176.300 -0.082 0.000 1.573 17 R CA -0.083 55.963 56.100 -0.090 0.000 1.588 17 R CB -0.324 29.938 30.300 -0.064 0.000 1.154 17 R HN 0.678 nan 8.270 nan 0.000 0.606 18 I N 4.510 125.022 120.570 -0.096 0.000 2.336 18 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 18 I C 0.594 176.650 176.117 -0.101 0.000 0.991 18 I CA -0.764 60.501 61.300 -0.058 0.000 1.227 18 I CB 1.861 39.864 38.000 0.005 0.000 1.366 18 I HN 0.244 nan 8.210 nan 0.000 0.466 19 I N 6.998 127.509 120.570 -0.098 0.000 2.396 19 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 19 I C 0.334 176.345 176.117 -0.177 0.000 1.056 19 I CA -0.155 61.045 61.300 -0.167 0.000 1.365 19 I CB 0.121 38.050 38.000 -0.118 0.000 1.407 19 I HN 0.499 nan 8.210 nan 0.000 0.509 20 R N 4.819 125.107 120.500 -0.354 0.000 2.905 20 R HA 0.553 4.893 4.340 -0.000 0.000 0.260 20 R C -1.422 174.863 176.300 -0.024 0.000 1.086 20 R CA -1.127 54.865 56.100 -0.179 0.000 0.978 20 R CB 1.708 31.809 30.300 -0.331 0.000 1.215 20 R HN 0.306 nan 8.270 nan 0.000 0.480 21 Y N 0.343 120.868 120.300 0.376 0.000 2.487 21 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 21 Y C 0.104 176.495 175.900 0.817 0.000 1.076 21 Y CA -0.709 57.711 58.100 0.534 0.000 1.115 21 Y CB 1.406 40.072 38.460 0.342 0.000 1.235 21 Y HN 0.491 nan 8.280 nan 0.000 0.468 22 F N 0.082 120.404 119.950 0.620 0.000 2.613 22 F HA 0.545 5.072 4.527 -0.000 0.000 0.310 22 F C -1.875 174.150 175.800 0.375 0.000 1.085 22 F CA -1.848 56.417 58.000 0.442 0.000 0.945 22 F CB 1.048 40.037 39.000 -0.019 0.000 1.298 22 F HN 0.440 nan 8.300 nan 0.000 0.455 23 Y N 3.307 123.733 120.300 0.211 0.000 2.365 23 Y HA 0.338 4.888 4.550 -0.000 0.000 0.340 23 Y C -0.300 175.559 175.900 -0.068 0.000 1.016 23 Y CA -0.254 57.832 58.100 -0.023 0.000 1.196 23 Y CB 0.531 39.035 38.460 0.074 0.000 1.167 23 Y HN 0.775 nan 8.280 nan 0.000 0.509 24 N N 5.206 123.397 118.700 -0.848 0.000 2.589 24 N HA 0.211 4.951 4.740 -0.000 0.000 0.232 24 N C 0.363 175.462 175.510 -0.686 0.000 1.015 24 N CA 0.364 53.102 53.050 -0.519 0.000 0.931 24 N CB 1.134 39.349 38.487 -0.453 0.000 1.150 24 N HN 0.894 nan 8.380 nan 0.000 0.512 25 A N 4.008 126.577 122.820 -0.419 0.000 1.972 25 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 25 A C 2.046 179.559 177.584 -0.118 0.000 1.169 25 A CA 1.288 53.205 52.037 -0.200 0.000 0.635 25 A CB -0.293 18.774 19.000 0.112 0.000 0.810 25 A HN 0.713 nan 8.150 nan 0.000 0.446 26 K N -0.493 119.855 120.400 -0.088 0.000 2.097 26 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 26 K C 1.784 178.342 176.600 -0.070 0.000 1.050 26 K CA 1.185 57.444 56.287 -0.047 0.000 0.938 26 K CB -0.219 32.272 32.500 -0.015 0.000 0.718 26 K HN 0.384 nan 8.250 nan 0.000 0.442 27 A N -0.112 122.633 122.820 -0.125 0.000 2.220 27 A HA 0.246 4.566 4.320 -0.000 0.000 0.211 27 A C 1.165 178.664 177.584 -0.141 0.000 1.176 27 A CA 0.648 52.615 52.037 -0.117 0.000 0.834 27 A CB 0.009 18.937 19.000 -0.120 0.000 0.868 27 A HN 0.471 nan 8.150 nan 0.000 0.488 28 G N -0.524 108.144 108.800 -0.220 0.000 2.221 28 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.265 28 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.265 28 G C -0.244 174.562 174.900 -0.157 0.000 1.041 28 G CA 0.727 45.735 45.100 -0.154 0.000 0.807 28 G HN 1.550 nan 8.290 nan 0.000 0.502 29 L N -4.223 116.794 121.223 -0.344 0.000 2.622 29 L HA 0.784 5.123 4.340 -0.000 0.000 0.258 29 L C 0.060 176.755 176.870 -0.292 0.000 0.996 29 L CA -2.124 52.597 54.840 -0.198 0.000 0.858 29 L CB 0.300 42.292 42.059 -0.112 0.000 1.449 29 L HN 0.111 nan 8.230 nan 0.000 0.411 30 c N 1.224 119.771 118.600 -0.089 0.000 2.499 30 c HA 0.663 5.233 4.570 -0.000 0.000 0.386 30 c C 0.325 174.397 174.090 -0.030 0.000 1.293 30 c CA -0.067 56.238 56.329 -0.041 0.000 1.884 30 c CB -0.201 42.357 42.510 0.079 0.000 2.509 30 c HN 0.738 nan 8.230 nan 0.000 0.566 31 Q N 0.963 120.611 119.800 -0.255 0.000 2.445 31 Q HA 0.551 4.891 4.340 -0.000 0.000 0.281 31 Q C -0.180 175.816 176.000 -0.006 0.000 1.101 31 Q CA -0.452 55.247 55.803 -0.173 0.000 0.833 31 Q CB 2.261 30.801 28.738 -0.330 0.000 1.416 31 Q HN 0.791 nan 8.270 nan 0.000 0.451 32 T N -1.205 113.351 114.554 0.003 0.000 2.922 32 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 32 T C -0.384 174.541 174.700 0.373 0.000 1.005 32 T CA -0.512 61.566 62.100 -0.037 0.000 1.061 32 T CB 0.432 69.147 68.868 -0.256 0.000 1.007 32 T HN 0.522 nan 8.240 nan 0.000 0.502 33 F N -1.005 119.001 119.950 0.094 0.000 2.741 33 F HA 0.702 5.229 4.527 -0.000 0.000 0.313 33 F C -1.847 173.974 175.800 0.036 0.000 1.153 33 F CA -1.690 56.354 58.000 0.075 0.000 0.931 33 F CB 0.894 39.901 39.000 0.011 0.000 1.335 33 F HN 0.442 nan 8.300 nan 0.000 0.460 34 V N 2.872 122.750 119.914 -0.060 0.000 2.406 34 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 34 V C -1.057 174.926 176.094 -0.185 0.000 1.043 34 V CA -0.425 61.769 62.300 -0.176 0.000 0.915 34 V CB 0.724 32.517 31.823 -0.049 0.000 0.988 34 V HN 0.703 nan 8.190 nan 0.000 0.466 35 Y N 3.626 123.653 120.300 -0.454 0.000 2.330 35 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 35 Y C 1.143 176.957 175.900 -0.143 0.000 1.036 35 Y CA -1.014 56.922 58.100 -0.275 0.000 1.125 35 Y CB 1.909 40.170 38.460 -0.331 0.000 1.194 35 Y HN 0.608 nan 8.280 nan 0.000 0.469 36 G N 2.179 110.670 108.800 -0.515 0.000 2.650 36 G HA2 0.273 4.233 3.960 -0.000 0.000 0.214 36 G HA3 0.273 4.233 3.960 -0.000 0.000 0.214 36 G C 1.031 175.522 174.900 -0.681 0.000 1.136 36 G CA 0.449 45.251 45.100 -0.497 0.000 0.789 36 G HN 1.638 nan 8.290 nan 0.000 0.536 37 G N -1.817 106.133 108.800 -1.416 0.000 2.231 37 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 37 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 37 G C 0.377 174.994 174.900 -0.472 0.000 0.996 37 G CA 0.363 44.965 45.100 -0.830 0.000 0.645 37 G HN 1.557 nan 8.290 nan 0.000 0.498 38 c N -1.914 116.439 118.600 -0.413 0.000 3.241 38 c HA 0.874 5.444 4.570 -0.000 0.000 0.312 38 c C 0.695 174.926 174.090 0.236 0.000 1.350 38 c CA -0.230 56.120 56.329 0.035 0.000 1.415 38 c CB 1.930 44.436 42.510 -0.008 0.000 1.770 38 c HN 1.132 nan 8.230 nan 0.000 0.466 39 R N -0.625 120.023 120.500 0.247 0.000 3.531 39 R HA -0.135 4.205 4.340 -0.000 0.000 0.280 39 R C 0.357 176.869 176.300 0.353 0.000 1.130 39 R CA 1.134 57.388 56.100 0.256 0.000 0.757 39 R CB -2.579 27.884 30.300 0.270 0.000 1.218 39 R HN 1.821 nan 8.270 nan 0.000 0.454 40 A N 1.043 124.066 122.820 0.339 0.000 2.520 40 A HA 0.257 4.577 4.320 -0.000 0.000 0.235 40 A C 0.818 178.412 177.584 0.017 0.000 1.065 40 A CA 0.448 52.575 52.037 0.151 0.000 0.764 40 A CB 0.451 19.311 19.000 -0.234 0.000 1.002 40 A HN 0.291 nan 8.150 nan 0.000 0.502 41 K N 0.476 120.868 120.400 -0.014 0.000 2.240 41 K HA 0.348 4.668 4.320 -0.000 0.000 0.237 41 K C 0.979 177.450 176.600 -0.216 0.000 1.027 41 K CA -0.796 55.411 56.287 -0.133 0.000 0.937 41 K CB 0.855 33.270 32.500 -0.142 0.000 1.171 41 K HN 0.663 nan 8.250 nan 0.000 0.479 42 R N 0.473 120.789 120.500 -0.308 0.000 2.148 42 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 42 R C 0.709 176.753 176.300 -0.427 0.000 1.088 42 R CA 0.616 56.384 56.100 -0.554 0.000 0.985 42 R CB -0.163 29.434 30.300 -1.172 0.000 0.880 42 R HN 0.351 nan 8.270 nan 0.000 0.451 43 N N 1.925 120.596 118.700 -0.047 0.000 3.178 43 N HA -0.040 4.700 4.740 -0.000 0.000 0.300 43 N C -1.383 174.112 175.510 -0.025 0.000 1.242 43 N CA 0.098 53.243 53.050 0.158 0.000 1.192 43 N CB -0.279 38.418 38.487 0.350 0.000 1.463 43 N HN 0.071 nan 8.380 nan 0.000 0.539 44 N N 2.126 120.541 118.700 -0.476 0.000 2.572 44 N HA 0.197 4.937 4.740 -0.000 0.000 0.287 44 N C -1.880 173.309 175.510 -0.535 0.000 1.136 44 N CA -0.239 52.715 53.050 -0.160 0.000 0.900 44 N CB 0.235 38.636 38.487 -0.143 0.000 1.484 44 N HN -0.040 nan 8.380 nan 0.000 0.526 45 F N 1.361 121.478 119.950 0.277 0.000 2.577 45 F HA 0.503 5.030 4.527 -0.000 0.000 0.318 45 F C 1.643 177.572 175.800 0.216 0.000 1.065 45 F CA -0.803 57.316 58.000 0.198 0.000 0.929 45 F CB 1.994 41.108 39.000 0.191 0.000 1.237 45 F HN 0.223 nan 8.300 nan 0.000 0.468 46 K N 0.177 120.767 120.400 0.317 0.000 2.418 46 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 46 K C -0.047 176.696 176.600 0.239 0.000 1.035 46 K CA 0.509 56.938 56.287 0.237 0.000 1.003 46 K CB 0.189 32.774 32.500 0.140 0.000 0.793 46 K HN 0.636 nan 8.250 nan 0.000 0.494 47 S N -2.087 113.694 115.700 0.136 0.000 2.570 47 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 47 S C 0.465 174.699 174.600 -0.610 0.000 1.149 47 S CA -0.583 57.494 58.200 -0.206 0.000 0.837 47 S CB 1.752 64.886 63.200 -0.109 0.000 1.124 47 S HN -0.035 nan 8.310 nan 0.000 0.465 48 A N 0.946 123.121 122.820 -1.076 0.000 1.930 48 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 48 A C 1.764 179.116 177.584 -0.387 0.000 1.175 48 A CA 1.846 53.380 52.037 -0.838 0.000 0.627 48 A CB -1.125 17.510 19.000 -0.609 0.000 0.815 48 A HN 0.876 nan 8.150 nan 0.000 0.443 49 E N 0.589 120.618 120.200 -0.286 0.000 2.077 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 49 E C 1.527 178.012 176.600 -0.192 0.000 0.989 49 E CA 1.444 57.733 56.400 -0.185 0.000 0.800 49 E CB -0.241 29.385 29.700 -0.122 0.000 0.746 49 E HN 0.553 nan 8.360 nan 0.000 0.452 50 D N -0.438 119.856 120.400 -0.177 0.000 2.117 50 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 50 D C 1.989 177.981 176.300 -0.514 0.000 0.982 50 D CA 0.921 54.828 54.000 -0.155 0.000 0.828 50 D CB -0.626 40.217 40.800 0.072 0.000 0.967 50 D HN 0.244 nan 8.370 nan 0.000 0.464 51 c N 0.420 118.587 118.600 -0.720 0.000 2.432 51 c HA -0.076 4.494 4.570 -0.000 0.000 0.277 51 c C 2.780 176.484 174.090 -0.644 0.000 1.249 51 c CA 0.439 56.038 56.329 -1.216 0.000 1.725 51 c CB -1.230 41.003 42.510 -0.461 0.000 2.028 51 c HN 0.277 nan 8.230 nan 0.000 0.477 52 L N 0.378 121.390 121.223 -0.351 0.000 2.046 52 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 52 L C 3.001 179.736 176.870 -0.225 0.000 1.077 52 L CA 1.868 56.576 54.840 -0.221 0.000 0.747 52 L CB -0.802 41.171 42.059 -0.143 0.000 0.896 52 L HN 0.389 nan 8.230 nan 0.000 0.432 53 R N -0.449 119.921 120.500 -0.216 0.000 2.081 53 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 53 R C 2.109 178.319 176.300 -0.150 0.000 1.131 53 R CA 1.978 57.988 56.100 -0.151 0.000 0.960 53 R CB -0.120 30.114 30.300 -0.109 0.000 0.856 53 R HN 0.277 nan 8.270 nan 0.000 0.436 54 T N -1.218 113.214 114.554 -0.204 0.000 2.894 54 T HA -0.029 4.321 4.350 -0.000 0.000 0.258 54 T C 1.534 176.133 174.700 -0.169 0.000 1.043 54 T CA 0.997 63.040 62.100 -0.096 0.000 1.141 54 T CB 0.127 69.038 68.868 0.073 0.000 0.873 54 T HN 0.346 nan 8.240 nan 0.000 0.449 55 c N 1.303 119.703 118.600 -0.333 0.000 3.392 55 c HA 0.482 5.052 4.570 -0.000 0.000 0.301 55 c C 1.668 175.257 174.090 -0.836 0.000 1.354 55 c CA -1.471 54.535 56.329 -0.537 0.000 1.732 55 c CB -0.833 41.393 42.510 -0.473 0.000 2.269 55 c HN 0.589 nan 8.230 nan 0.000 0.673 56 G N 0.210 108.710 108.800 -0.500 0.000 2.225 56 G HA2 0.368 4.328 3.960 -0.000 0.000 0.245 56 G HA3 0.368 4.328 3.960 -0.000 0.000 0.245 56 G C 1.128 175.845 174.900 -0.305 0.000 1.249 56 G CA 1.028 45.921 45.100 -0.344 0.000 0.919 56 G HN 1.169 nan 8.290 nan 0.000 0.486 57 G N 0.869 109.555 108.800 -0.191 0.000 2.176 57 G HA2 0.116 4.076 3.960 -0.000 0.000 0.253 57 G HA3 0.116 4.076 3.960 -0.000 0.000 0.253 57 G C 0.910 175.742 174.900 -0.113 0.000 0.979 57 G CA 0.817 45.860 45.100 -0.094 0.000 0.641 57 G HN 1.938 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.640 122.820 -0.301 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 58 A CB 0.000 18.773 19.000 -0.378 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486