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 3tpi_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 0.000 176.157 176.300 -0.238 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 -0.144 0.000 0.687 2 P HA 0.033 nan 4.420 nan 0.000 0.288 2 P C -0.262 176.848 177.300 -0.316 0.000 1.291 2 P CA 0.308 63.219 63.100 -0.316 0.000 0.766 2 P CB 0.220 31.654 31.700 -0.442 0.000 1.242 3 D N -0.658 119.602 120.400 -0.233 0.000 2.301 3 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 3 D C 1.623 177.907 176.300 -0.027 0.000 0.979 3 D CA 0.556 54.502 54.000 -0.089 0.000 0.874 3 D CB -0.150 40.642 40.800 -0.014 0.000 0.968 3 D HN 0.311 nan 8.370 nan 0.000 0.510 4 F N 1.441 121.420 119.950 0.049 0.000 2.333 4 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 4 F C 1.944 177.815 175.800 0.119 0.000 1.083 4 F CA 0.152 58.188 58.000 0.059 0.000 1.395 4 F CB -1.181 37.841 39.000 0.037 0.000 1.056 4 F HN -0.027 nan 8.300 nan 0.000 0.529 5 c N 1.051 119.424 118.600 -0.377 0.000 2.472 5 c HA 0.103 4.673 4.570 -0.000 0.000 0.278 5 c C 2.578 176.798 174.090 0.217 0.000 1.447 5 c CA 0.371 56.673 56.329 -0.045 0.000 1.773 5 c CB -1.597 40.751 42.510 -0.270 0.000 1.793 5 c HN 0.603 nan 8.230 nan 0.000 0.544 6 L N 0.047 121.340 121.223 0.116 0.000 2.529 6 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 6 L C 0.777 177.713 176.870 0.110 0.000 1.113 6 L CA 0.453 55.371 54.840 0.130 0.000 0.861 6 L CB -0.262 41.840 42.059 0.071 0.000 1.012 6 L HN 0.387 nan 8.230 nan 0.000 0.461 7 E N 1.967 122.238 120.200 0.117 0.000 2.360 7 E HA 0.142 4.492 4.350 -0.000 0.000 0.269 7 E C -2.114 174.505 176.600 0.031 0.000 1.022 7 E CA -2.018 54.426 56.400 0.072 0.000 0.887 7 E CB 0.329 30.077 29.700 0.079 0.000 0.990 7 E HN -0.033 nan 8.360 nan 0.000 0.426 8 P HA 0.079 nan 4.420 nan 0.000 0.272 8 P C -2.461 174.660 177.300 -0.298 0.000 1.230 8 P CA -1.300 61.705 63.100 -0.158 0.000 0.788 8 P CB -0.441 31.183 31.700 -0.126 0.000 0.949 9 P HA 0.072 nan 4.420 nan 0.000 0.268 9 P C -1.200 175.847 177.300 -0.423 0.000 1.205 9 P CA 0.275 62.828 63.100 -0.911 0.000 0.771 9 P CB 0.220 30.788 31.700 -1.887 0.000 0.858 10 Y N 1.580 121.673 120.300 -0.344 0.000 2.356 10 Y HA 0.185 4.735 4.550 -0.000 0.000 0.334 10 Y C 1.320 177.364 175.900 0.239 0.000 0.958 10 Y CA -0.199 57.877 58.100 -0.040 0.000 1.196 10 Y CB 1.190 39.652 38.460 0.003 0.000 1.137 10 Y HN 0.280 nan 8.280 nan 0.000 0.485 11 T N 4.133 118.636 114.554 -0.085 0.000 2.821 11 T HA 0.113 4.463 4.350 -0.000 0.000 0.267 11 T C 0.996 175.484 174.700 -0.353 0.000 1.046 11 T CA 1.257 63.342 62.100 -0.025 0.000 1.139 11 T CB -0.677 68.162 68.868 -0.048 0.000 0.871 11 T HN 1.122 nan 8.240 nan 0.000 0.454 12 G N 1.648 109.815 108.800 -1.056 0.000 2.749 12 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.242 12 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.242 12 G C -1.940 172.773 174.900 -0.312 0.000 1.364 12 G CA -0.172 44.457 45.100 -0.786 0.000 0.888 12 G HN 0.259 nan 8.290 nan 0.000 0.566 13 P HA 0.212 nan 4.420 nan 0.000 0.234 13 P C 0.908 178.148 177.300 -0.100 0.000 1.175 13 P CA 0.577 63.620 63.100 -0.094 0.000 0.801 13 P CB 0.141 31.823 31.700 -0.029 0.000 0.891 14 c N 1.511 120.033 118.600 -0.130 0.000 2.652 14 c HA 0.177 4.747 4.570 -0.000 0.000 0.412 14 c C 1.472 175.463 174.090 -0.165 0.000 1.294 14 c CA -0.196 56.047 56.329 -0.144 0.000 2.127 14 c CB -0.221 42.191 42.510 -0.163 0.000 2.691 14 c HN 0.200 nan 8.230 nan 0.000 0.615 15 K N 1.393 121.716 120.400 -0.129 0.000 2.811 15 K HA 0.348 4.668 4.320 -0.000 0.000 0.217 15 K C 0.375 176.908 176.600 -0.112 0.000 1.115 15 K CA -0.036 56.185 56.287 -0.110 0.000 1.179 15 K CB 0.166 32.620 32.500 -0.076 0.000 0.994 15 K HN 0.752 nan 8.250 nan 0.000 0.464 16 A N 1.271 124.001 122.820 -0.151 0.000 2.287 16 A HA 0.363 4.683 4.320 -0.000 0.000 0.273 16 A C 0.049 177.555 177.584 -0.131 0.000 1.091 16 A CA -0.487 51.469 52.037 -0.135 0.000 0.817 16 A CB 0.540 19.438 19.000 -0.170 0.000 1.069 16 A HN 0.223 nan 8.150 nan 0.000 0.492 17 R N 1.653 122.095 120.500 -0.096 0.000 2.575 17 R HA 0.411 4.751 4.340 -0.000 0.000 0.281 17 R C -1.555 174.700 176.300 -0.074 0.000 1.272 17 R CA -0.152 55.899 56.100 -0.082 0.000 1.417 17 R CB -0.598 29.668 30.300 -0.057 0.000 1.121 17 R HN 0.669 nan 8.270 nan 0.000 0.583 18 I N 4.865 125.383 120.570 -0.087 0.000 2.339 18 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 18 I C 0.499 176.562 176.117 -0.089 0.000 0.994 18 I CA -0.714 60.555 61.300 -0.051 0.000 1.191 18 I CB 1.774 39.775 38.000 0.001 0.000 1.343 18 I HN 0.234 nan 8.210 nan 0.000 0.458 19 I N 6.997 127.514 120.570 -0.088 0.000 2.379 19 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 19 I C 0.484 176.492 176.117 -0.181 0.000 1.063 19 I CA -0.163 61.041 61.300 -0.160 0.000 1.351 19 I CB 0.015 37.941 38.000 -0.123 0.000 1.410 19 I HN 0.516 nan 8.210 nan 0.000 0.505 20 R N 4.776 125.062 120.500 -0.357 0.000 3.029 20 R HA 0.590 4.930 4.340 -0.000 0.000 0.239 20 R C -1.320 174.898 176.300 -0.137 0.000 1.351 20 R CA -1.122 54.847 56.100 -0.219 0.000 1.052 20 R CB 1.355 31.425 30.300 -0.382 0.000 1.354 20 R HN 0.309 nan 8.270 nan 0.000 0.499 21 Y N 0.097 120.585 120.300 0.314 0.000 2.468 21 Y HA 0.490 5.040 4.550 -0.000 0.000 0.342 21 Y C -0.086 176.253 175.900 0.733 0.000 1.021 21 Y CA -0.827 57.549 58.100 0.459 0.000 1.079 21 Y CB 1.551 40.194 38.460 0.305 0.000 1.226 21 Y HN 0.477 nan 8.280 nan 0.000 0.460 22 F N 0.012 120.330 119.950 0.612 0.000 2.613 22 F HA 0.557 5.084 4.527 -0.000 0.000 0.310 22 F C -1.813 174.213 175.800 0.377 0.000 1.085 22 F CA -1.887 56.395 58.000 0.469 0.000 0.945 22 F CB 1.088 40.135 39.000 0.079 0.000 1.298 22 F HN 0.459 nan 8.300 nan 0.000 0.455 23 Y N 3.149 123.556 120.300 0.179 0.000 2.393 23 Y HA 0.289 4.839 4.550 -0.000 0.000 0.338 23 Y C -0.236 175.654 175.900 -0.016 0.000 1.029 23 Y CA -0.153 57.944 58.100 -0.005 0.000 1.239 23 Y CB 0.435 38.951 38.460 0.094 0.000 1.170 23 Y HN 0.765 nan 8.280 nan 0.000 0.515 24 N N 5.106 123.257 118.700 -0.916 0.000 2.609 24 N HA 0.226 4.966 4.740 -0.000 0.000 0.234 24 N C 0.251 175.343 175.510 -0.697 0.000 1.001 24 N CA 0.248 52.993 53.050 -0.509 0.000 0.926 24 N CB 1.196 39.452 38.487 -0.386 0.000 1.130 24 N HN 0.852 nan 8.380 nan 0.000 0.510 25 A N 3.824 126.359 122.820 -0.475 0.000 2.019 25 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 25 A C 2.053 179.550 177.584 -0.144 0.000 1.164 25 A CA 1.201 53.069 52.037 -0.282 0.000 0.644 25 A CB -0.217 18.796 19.000 0.020 0.000 0.805 25 A HN 0.692 nan 8.150 nan 0.000 0.449 26 K N -0.494 119.841 120.400 -0.109 0.000 2.057 26 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 26 K C 2.046 178.607 176.600 -0.065 0.000 1.050 26 K CA 1.030 57.284 56.287 -0.055 0.000 0.935 26 K CB -0.223 32.264 32.500 -0.022 0.000 0.715 26 K HN 0.394 nan 8.250 nan 0.000 0.439 27 A N 0.095 122.850 122.820 -0.107 0.000 2.067 27 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 27 A C 1.320 178.841 177.584 -0.105 0.000 1.156 27 A CA 1.008 52.985 52.037 -0.100 0.000 0.683 27 A CB -0.454 18.478 19.000 -0.112 0.000 0.808 27 A HN 0.495 nan 8.150 nan 0.000 0.455 28 G N -0.654 108.047 108.800 -0.165 0.000 2.221 28 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.265 28 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.265 28 G C 0.006 174.890 174.900 -0.027 0.000 1.041 28 G CA 0.752 45.824 45.100 -0.047 0.000 0.807 28 G HN 1.637 nan 8.290 nan 0.000 0.502 29 L N -4.179 116.937 121.223 -0.179 0.000 2.630 29 L HA 0.819 5.159 4.340 -0.000 0.000 0.258 29 L C -0.177 176.585 176.870 -0.181 0.000 1.072 29 L CA -1.440 53.355 54.840 -0.075 0.000 0.885 29 L CB 0.985 43.021 42.059 -0.039 0.000 1.502 29 L HN 0.067 nan 8.230 nan 0.000 0.406 30 c N 0.990 119.573 118.600 -0.029 0.000 2.452 30 c HA 0.613 5.183 4.570 -0.000 0.000 0.379 30 c C 0.126 174.184 174.090 -0.053 0.000 1.275 30 c CA -0.113 56.195 56.329 -0.034 0.000 2.056 30 c CB 0.626 43.205 42.510 0.114 0.000 2.506 30 c HN 0.681 nan 8.230 nan 0.000 0.560 31 Q N 0.673 120.289 119.800 -0.306 0.000 2.484 31 Q HA 0.521 4.861 4.340 -0.000 0.000 0.285 31 Q C -0.273 175.663 176.000 -0.107 0.000 1.097 31 Q CA -0.446 55.225 55.803 -0.219 0.000 0.802 31 Q CB 2.280 30.803 28.738 -0.358 0.000 1.444 31 Q HN 0.821 nan 8.270 nan 0.000 0.429 32 T N -1.185 113.317 114.554 -0.086 0.000 2.882 32 T HA 0.694 5.044 4.350 -0.000 0.000 0.287 32 T C -0.287 174.624 174.700 0.351 0.000 1.014 32 T CA -0.381 61.664 62.100 -0.092 0.000 1.049 32 T CB 0.345 69.043 68.868 -0.284 0.000 1.001 32 T HN 0.539 nan 8.240 nan 0.000 0.525 33 F N -1.541 118.458 119.950 0.082 0.000 2.807 33 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 33 F C -2.015 173.820 175.800 0.058 0.000 1.162 33 F CA -1.669 56.392 58.000 0.102 0.000 0.910 33 F CB 0.800 39.870 39.000 0.115 0.000 1.314 33 F HN 0.453 nan 8.300 nan 0.000 0.454 34 V N 3.069 123.010 119.914 0.045 0.000 2.364 34 V HA 0.224 4.344 4.120 -0.000 0.000 0.272 34 V C -1.065 174.971 176.094 -0.096 0.000 1.036 34 V CA -0.432 61.804 62.300 -0.106 0.000 0.880 34 V CB 0.646 32.461 31.823 -0.014 0.000 0.991 34 V HN 0.711 nan 8.190 nan 0.000 0.460 35 Y N 3.738 123.790 120.300 -0.414 0.000 2.328 35 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 35 Y C 1.093 176.915 175.900 -0.131 0.000 1.008 35 Y CA -1.023 56.930 58.100 -0.244 0.000 1.129 35 Y CB 1.864 40.108 38.460 -0.359 0.000 1.185 35 Y HN 0.594 nan 8.280 nan 0.000 0.476 36 G N 2.290 110.765 108.800 -0.541 0.000 2.920 36 G HA2 0.336 4.296 3.960 -0.000 0.000 0.208 36 G HA3 0.336 4.296 3.960 -0.000 0.000 0.208 36 G C 0.966 175.474 174.900 -0.654 0.000 1.159 36 G CA 0.294 45.112 45.100 -0.470 0.000 0.784 36 G HN 1.607 nan 8.290 nan 0.000 0.535 37 G N -1.614 106.403 108.800 -1.305 0.000 2.231 37 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 37 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 37 G C 0.333 174.935 174.900 -0.496 0.000 0.996 37 G CA 0.282 44.908 45.100 -0.790 0.000 0.645 37 G HN 1.535 nan 8.290 nan 0.000 0.498 38 c N -2.335 115.984 118.600 -0.468 0.000 3.239 38 c HA 0.845 5.415 4.570 -0.000 0.000 0.317 38 c C 0.812 175.025 174.090 0.206 0.000 1.310 38 c CA -0.012 56.316 56.329 -0.001 0.000 1.371 38 c CB 1.357 43.852 42.510 -0.024 0.000 1.714 38 c HN 1.137 nan 8.230 nan 0.000 0.473 39 R N -0.169 120.481 120.500 0.251 0.000 3.776 39 R HA -0.110 4.230 4.340 -0.000 0.000 0.312 39 R C 0.594 177.116 176.300 0.370 0.000 1.181 39 R CA 0.819 57.078 56.100 0.266 0.000 0.836 39 R CB -2.041 28.419 30.300 0.266 0.000 1.324 39 R HN 1.649 nan 8.270 nan 0.000 0.501 40 A N 1.464 124.526 122.820 0.402 0.000 2.613 40 A HA 0.072 4.392 4.320 -0.000 0.000 0.230 40 A C 0.717 178.348 177.584 0.077 0.000 1.051 40 A CA 0.727 52.892 52.037 0.213 0.000 0.754 40 A CB 0.314 19.206 19.000 -0.179 0.000 0.979 40 A HN 0.279 nan 8.150 nan 0.000 0.510 41 K N 0.555 120.982 120.400 0.045 0.000 2.240 41 K HA 0.360 4.680 4.320 -0.000 0.000 0.237 41 K C 0.991 177.495 176.600 -0.161 0.000 1.027 41 K CA -0.839 55.398 56.287 -0.083 0.000 0.937 41 K CB 0.849 33.290 32.500 -0.098 0.000 1.171 41 K HN 0.655 nan 8.250 nan 0.000 0.479 42 R N 0.493 120.863 120.500 -0.218 0.000 2.189 42 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 42 R C 0.594 176.739 176.300 -0.258 0.000 1.074 42 R CA 0.500 56.335 56.100 -0.441 0.000 0.991 42 R CB -0.166 29.561 30.300 -0.956 0.000 0.883 42 R HN 0.359 nan 8.270 nan 0.000 0.457 43 N N 2.059 120.816 118.700 0.096 0.000 2.971 43 N HA -0.042 4.697 4.740 -0.000 0.000 0.294 43 N C -1.350 174.172 175.510 0.020 0.000 1.210 43 N CA 0.206 53.383 53.050 0.212 0.000 1.157 43 N CB -0.278 38.427 38.487 0.364 0.000 1.450 43 N HN 0.078 nan 8.380 nan 0.000 0.527 44 N N 2.485 120.925 118.700 -0.432 0.000 2.752 44 N HA 0.147 4.887 4.740 -0.000 0.000 0.268 44 N C -1.917 173.310 175.510 -0.473 0.000 1.190 44 N CA -0.241 52.716 53.050 -0.155 0.000 0.897 44 N CB -0.047 38.353 38.487 -0.146 0.000 1.515 44 N HN -0.018 nan 8.380 nan 0.000 0.567 45 F N 1.406 121.505 119.950 0.249 0.000 2.561 45 F HA 0.499 5.026 4.527 -0.000 0.000 0.321 45 F C 1.650 177.572 175.800 0.204 0.000 1.065 45 F CA -0.762 57.352 58.000 0.190 0.000 0.934 45 F CB 2.217 41.335 39.000 0.197 0.000 1.215 45 F HN 0.196 nan 8.300 nan 0.000 0.471 46 K N 0.165 120.754 120.400 0.315 0.000 2.361 46 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 46 K C -0.000 176.744 176.600 0.240 0.000 1.039 46 K CA 0.473 56.899 56.287 0.232 0.000 1.001 46 K CB 0.330 32.912 32.500 0.136 0.000 0.795 46 K HN 0.629 nan 8.250 nan 0.000 0.495 47 S N -2.014 113.758 115.700 0.120 0.000 2.579 47 S HA 0.515 4.985 4.470 -0.000 0.000 0.272 47 S C 0.551 174.763 174.600 -0.648 0.000 1.141 47 S CA -0.566 57.508 58.200 -0.208 0.000 0.843 47 S CB 1.779 64.910 63.200 -0.115 0.000 1.122 47 S HN -0.016 nan 8.310 nan 0.000 0.468 48 A N 0.811 122.888 122.820 -1.238 0.000 2.024 48 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 48 A C 1.672 179.011 177.584 -0.408 0.000 1.164 48 A CA 1.963 53.441 52.037 -0.931 0.000 0.643 48 A CB -1.016 17.608 19.000 -0.626 0.000 0.806 48 A HN 0.877 nan 8.150 nan 0.000 0.451 49 E N 0.232 120.245 120.200 -0.312 0.000 2.158 49 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 49 E C 1.377 177.860 176.600 -0.196 0.000 0.982 49 E CA 1.085 57.365 56.400 -0.199 0.000 0.823 49 E CB -0.205 29.415 29.700 -0.133 0.000 0.766 49 E HN 0.520 nan 8.360 nan 0.000 0.468 50 D N -0.221 120.073 120.400 -0.177 0.000 2.144 50 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 50 D C 1.871 177.887 176.300 -0.474 0.000 0.978 50 D CA 0.731 54.643 54.000 -0.146 0.000 0.833 50 D CB -0.497 40.349 40.800 0.077 0.000 0.961 50 D HN 0.227 nan 8.370 nan 0.000 0.470 51 c N 0.513 118.737 118.600 -0.626 0.000 2.432 51 c HA -0.122 4.448 4.570 -0.000 0.000 0.277 51 c C 2.550 176.274 174.090 -0.610 0.000 1.249 51 c CA 0.569 56.256 56.329 -1.070 0.000 1.725 51 c CB -0.891 41.395 42.510 -0.373 0.000 2.028 51 c HN 0.236 nan 8.230 nan 0.000 0.477 52 M N 0.199 119.592 119.600 -0.345 0.000 2.159 52 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 52 M C 2.304 178.455 176.300 -0.249 0.000 1.063 52 M CA 1.621 56.780 55.300 -0.234 0.000 1.110 52 M CB -1.437 31.073 32.600 -0.150 0.000 1.374 52 M HN 0.503 nan 8.290 nan 0.000 0.411 53 R N -0.449 119.908 120.500 -0.239 0.000 2.092 53 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 53 R C 2.021 178.216 176.300 -0.175 0.000 1.119 53 R CA 1.855 57.853 56.100 -0.169 0.000 0.970 53 R CB -0.061 30.168 30.300 -0.119 0.000 0.864 53 R HN 0.280 nan 8.270 nan 0.000 0.440 54 T N -1.057 113.353 114.554 -0.240 0.000 2.809 54 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 54 T C 1.711 176.287 174.700 -0.207 0.000 1.039 54 T CA 1.270 63.290 62.100 -0.132 0.000 1.141 54 T CB -0.043 68.836 68.868 0.017 0.000 0.869 54 T HN 0.366 nan 8.240 nan 0.000 0.437 55 c N 0.657 119.027 118.600 -0.384 0.000 2.689 55 c HA 0.439 5.009 4.570 -0.000 0.000 0.336 55 c C 1.824 175.443 174.090 -0.785 0.000 1.304 55 c CA -1.134 54.861 56.329 -0.556 0.000 1.860 55 c CB -0.890 41.306 42.510 -0.524 0.000 2.405 55 c HN 0.586 nan 8.230 nan 0.000 0.557 56 G N 0.176 108.630 108.800 -0.577 0.000 2.195 56 G HA2 0.381 4.341 3.960 -0.000 0.000 0.264 56 G HA3 0.381 4.341 3.960 -0.000 0.000 0.264 56 G C 1.000 175.715 174.900 -0.308 0.000 1.148 56 G CA 1.021 45.877 45.100 -0.407 0.000 1.023 56 G HN 1.226 nan 8.290 nan 0.000 0.429 57 G N 0.351 108.997 108.800 -0.257 0.000 2.143 57 G HA2 0.260 4.220 3.960 -0.000 0.000 0.175 57 G HA3 0.260 4.220 3.960 -0.000 0.000 0.175 57 G C 0.420 175.215 174.900 -0.176 0.000 1.004 57 G CA 0.311 45.318 45.100 -0.155 0.000 0.671 57 G HN 1.703 nan 8.290 nan 0.000 0.512 58 A N 0.000 122.654 122.820 -0.277 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 58 A CB 0.000 18.817 19.000 -0.305 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486