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 2fi5_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPCKARIIR YFYNAKAGLc QTFVYGGSRA 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 0.000 176.307 176.300 0.012 0.000 0.893 1 R CA 0.000 56.108 56.100 0.014 0.000 0.921 1 R CB 0.000 30.315 30.300 0.025 0.000 0.687 2 P HA 0.114 nan 4.420 nan 0.000 0.268 2 P C -1.228 176.087 177.300 0.025 0.000 1.204 2 P CA -0.022 63.094 63.100 0.026 0.000 0.768 2 P CB 0.476 32.199 31.700 0.039 0.000 0.842 3 D N 2.066 122.461 120.400 -0.009 0.000 2.336 3 D HA 0.012 4.652 4.640 -0.000 0.000 0.249 3 D C 0.788 177.073 176.300 -0.025 0.000 1.213 3 D CA -0.503 53.445 54.000 -0.088 0.000 0.870 3 D CB 0.268 41.003 40.800 -0.108 0.000 1.076 3 D HN 0.283 nan 8.370 nan 0.000 0.483 4 F N 1.798 121.773 119.950 0.042 0.000 2.408 4 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 4 F C 1.815 177.675 175.800 0.100 0.000 1.090 4 F CA -0.165 57.864 58.000 0.049 0.000 1.427 4 F CB -1.161 37.857 39.000 0.030 0.000 1.070 4 F HN 0.276 nan 8.300 nan 0.000 0.549 5 c N 1.174 119.747 118.600 -0.044 0.000 2.456 5 c HA 0.087 4.657 4.570 -0.000 0.000 0.279 5 c C 2.466 176.715 174.090 0.265 0.000 1.427 5 c CA 0.369 56.782 56.329 0.141 0.000 1.778 5 c CB -1.490 40.950 42.510 -0.116 0.000 1.842 5 c HN 0.585 nan 8.230 nan 0.000 0.531 6 L N 0.081 121.403 121.223 0.166 0.000 2.607 6 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 6 L C 0.565 177.517 176.870 0.136 0.000 1.123 6 L CA 0.374 55.311 54.840 0.161 0.000 0.890 6 L CB -0.374 41.743 42.059 0.097 0.000 1.103 6 L HN 0.284 nan 8.230 nan 0.000 0.468 7 E N 1.393 121.681 120.200 0.147 0.000 2.331 7 E HA 0.264 4.614 4.350 -0.000 0.000 0.272 7 E C -2.144 174.494 176.600 0.062 0.000 1.036 7 E CA -1.993 54.462 56.400 0.091 0.000 0.864 7 E CB 0.557 30.308 29.700 0.084 0.000 1.035 7 E HN -0.074 nan 8.360 nan 0.000 0.408 8 P HA 0.064 nan 4.420 nan 0.000 0.269 8 P C -2.317 174.839 177.300 -0.240 0.000 1.215 8 P CA -0.790 62.248 63.100 -0.103 0.000 0.780 8 P CB -0.194 31.460 31.700 -0.076 0.000 0.898 9 P HA -0.003 nan 4.420 nan 0.000 0.268 9 P C -1.357 175.679 177.300 -0.440 0.000 1.205 9 P CA 0.322 62.847 63.100 -0.959 0.000 0.771 9 P CB 0.292 30.751 31.700 -2.069 0.000 0.858 10 Y N 1.743 121.835 120.300 -0.348 0.000 2.356 10 Y HA 0.197 4.747 4.550 -0.000 0.000 0.334 10 Y C 1.340 177.394 175.900 0.257 0.000 0.958 10 Y CA -0.130 57.951 58.100 -0.031 0.000 1.196 10 Y CB 1.267 39.724 38.460 -0.005 0.000 1.137 10 Y HN 0.276 nan 8.280 nan 0.000 0.485 11 T N 3.880 118.348 114.554 -0.144 0.000 2.812 11 T HA 0.222 4.572 4.350 -0.000 0.000 0.264 11 T C 0.711 175.221 174.700 -0.318 0.000 1.042 11 T CA 1.344 63.418 62.100 -0.043 0.000 1.140 11 T CB -0.625 68.198 68.868 -0.075 0.000 0.870 11 T HN 1.127 nan 8.240 nan 0.000 0.445 12 G N 1.388 109.641 108.800 -0.912 0.000 2.756 12 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.678 12 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.678 12 G C -2.136 172.570 174.900 -0.323 0.000 1.349 12 G CA -0.287 44.399 45.100 -0.690 0.000 0.847 12 G HN 0.120 nan 8.290 nan 0.000 0.548 13 P HA 0.123 nan 4.420 nan 0.000 0.227 13 P C 1.132 178.368 177.300 -0.107 0.000 1.161 13 P CA 0.801 63.844 63.100 -0.095 0.000 0.788 13 P CB 0.127 31.811 31.700 -0.027 0.000 0.822 14 C N 1.299 120.515 119.300 -0.140 0.000 2.657 14 C HA 0.149 4.609 4.460 -0.000 0.000 0.404 14 C C 1.644 176.535 174.990 -0.165 0.000 1.291 14 C CA -0.021 58.907 59.018 -0.149 0.000 2.218 14 C CB -0.344 27.288 27.740 -0.180 0.000 2.687 14 C HN 0.210 nan 8.230 nan 0.000 0.634 15 K N 1.413 121.735 120.400 -0.130 0.000 2.675 15 K HA 0.332 4.652 4.320 -0.000 0.000 0.213 15 K C 0.361 176.891 176.600 -0.117 0.000 1.074 15 K CA -0.088 56.130 56.287 -0.115 0.000 1.172 15 K CB 0.176 32.628 32.500 -0.080 0.000 0.927 15 K HN 0.721 nan 8.250 nan 0.000 0.471 16 A N 1.215 123.941 122.820 -0.157 0.000 2.257 16 A HA 0.415 4.735 4.320 -0.000 0.000 0.289 16 A C -0.009 177.493 177.584 -0.136 0.000 1.095 16 A CA -0.500 51.455 52.037 -0.138 0.000 0.836 16 A CB 0.578 19.482 19.000 -0.161 0.000 1.111 16 A HN 0.223 nan 8.150 nan 0.000 0.497 17 R N 1.382 121.821 120.500 -0.102 0.000 2.587 17 R HA 0.396 4.736 4.340 -0.000 0.000 0.283 17 R C -1.639 174.612 176.300 -0.082 0.000 1.472 17 R CA -0.090 55.956 56.100 -0.090 0.000 1.578 17 R CB -0.367 29.895 30.300 -0.065 0.000 1.130 17 R HN 0.686 nan 8.270 nan 0.000 0.602 18 I N 4.461 124.974 120.570 -0.095 0.000 2.336 18 I HA 0.335 4.504 4.170 -0.000 0.000 0.292 18 I C 0.614 176.668 176.117 -0.106 0.000 0.991 18 I CA -0.735 60.530 61.300 -0.058 0.000 1.227 18 I CB 1.822 39.828 38.000 0.010 0.000 1.366 18 I HN 0.232 nan 8.210 nan 0.000 0.466 19 I N 7.040 127.547 120.570 -0.105 0.000 2.396 19 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 19 I C 0.354 176.352 176.117 -0.198 0.000 1.056 19 I CA -0.147 61.045 61.300 -0.179 0.000 1.365 19 I CB 0.047 37.969 38.000 -0.129 0.000 1.407 19 I HN 0.497 nan 8.210 nan 0.000 0.509 20 R N 4.919 125.189 120.500 -0.384 0.000 2.930 20 R HA 0.558 4.898 4.340 -0.000 0.000 0.257 20 R C -1.376 174.882 176.300 -0.070 0.000 1.107 20 R CA -1.119 54.848 56.100 -0.222 0.000 0.999 20 R CB 1.763 31.832 30.300 -0.385 0.000 1.209 20 R HN 0.308 nan 8.270 nan 0.000 0.486 21 Y N 0.403 120.922 120.300 0.364 0.000 2.446 21 Y HA 0.502 5.051 4.550 -0.000 0.000 0.338 21 Y C 0.084 176.475 175.900 0.818 0.000 1.055 21 Y CA -0.692 57.729 58.100 0.535 0.000 1.101 21 Y CB 1.419 40.087 38.460 0.346 0.000 1.221 21 Y HN 0.484 nan 8.280 nan 0.000 0.460 22 F N 0.218 120.542 119.950 0.623 0.000 2.599 22 F HA 0.540 5.067 4.527 -0.000 0.000 0.311 22 F C -1.842 174.182 175.800 0.373 0.000 1.076 22 F CA -1.849 56.415 58.000 0.440 0.000 0.937 22 F CB 1.071 40.062 39.000 -0.015 0.000 1.282 22 F HN 0.445 nan 8.300 nan 0.000 0.460 23 Y N 3.447 123.875 120.300 0.214 0.000 2.436 23 Y HA 0.308 4.858 4.550 -0.000 0.000 0.343 23 Y C -0.196 175.664 175.900 -0.067 0.000 1.008 23 Y CA -0.280 57.811 58.100 -0.013 0.000 1.241 23 Y CB 0.417 38.927 38.460 0.083 0.000 1.153 23 Y HN 0.770 nan 8.280 nan 0.000 0.521 24 N N 5.285 123.472 118.700 -0.854 0.000 2.558 24 N HA 0.183 4.922 4.740 -0.000 0.000 0.233 24 N C 0.425 175.516 175.510 -0.699 0.000 1.038 24 N CA 0.416 53.145 53.050 -0.536 0.000 0.934 24 N CB 1.205 39.406 38.487 -0.476 0.000 1.175 24 N HN 0.906 nan 8.380 nan 0.000 0.512 25 A N 4.332 126.905 122.820 -0.412 0.000 1.940 25 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 25 A C 2.068 179.578 177.584 -0.122 0.000 1.176 25 A CA 1.342 53.256 52.037 -0.205 0.000 0.631 25 A CB -0.320 18.736 19.000 0.093 0.000 0.814 25 A HN 0.732 nan 8.150 nan 0.000 0.446 26 K N -0.468 119.879 120.400 -0.089 0.000 2.057 26 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 26 K C 1.879 178.436 176.600 -0.071 0.000 1.050 26 K CA 1.237 57.495 56.287 -0.048 0.000 0.935 26 K CB -0.249 32.241 32.500 -0.017 0.000 0.715 26 K HN 0.378 nan 8.250 nan 0.000 0.439 27 A N -0.025 122.720 122.820 -0.125 0.000 2.178 27 A HA 0.215 4.535 4.320 -0.000 0.000 0.211 27 A C 1.202 178.701 177.584 -0.142 0.000 1.157 27 A CA 0.740 52.706 52.037 -0.118 0.000 0.780 27 A CB -0.153 18.774 19.000 -0.121 0.000 0.828 27 A HN 0.515 nan 8.150 nan 0.000 0.476 28 G N -0.342 108.324 108.800 -0.224 0.000 2.246 28 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.273 28 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.273 28 G C -0.040 174.781 174.900 -0.131 0.000 1.055 28 G CA 0.732 45.745 45.100 -0.146 0.000 0.851 28 G HN 1.694 nan 8.290 nan 0.000 0.500 29 L N -3.906 117.119 121.223 -0.329 0.000 2.622 29 L HA 0.763 5.103 4.340 -0.000 0.000 0.258 29 L C -0.136 176.580 176.870 -0.256 0.000 0.996 29 L CA -1.478 53.264 54.840 -0.164 0.000 0.858 29 L CB 1.055 43.059 42.059 -0.092 0.000 1.449 29 L HN 0.051 nan 8.230 nan 0.000 0.411 30 c N 1.841 120.409 118.600 -0.055 0.000 2.499 30 c HA 0.507 5.077 4.570 -0.000 0.000 0.386 30 c C 0.359 174.440 174.090 -0.015 0.000 1.293 30 c CA 0.134 56.453 56.329 -0.016 0.000 1.884 30 c CB 0.285 42.846 42.510 0.086 0.000 2.509 30 c HN 0.822 nan 8.230 nan 0.000 0.566 31 Q N 1.985 121.644 119.800 -0.235 0.000 2.416 31 Q HA 0.602 4.942 4.340 -0.000 0.000 0.279 31 Q C -0.098 175.915 176.000 0.022 0.000 1.101 31 Q CA -0.376 55.318 55.803 -0.182 0.000 0.830 31 Q CB 1.718 30.198 28.738 -0.429 0.000 1.402 31 Q HN 0.790 nan 8.270 nan 0.000 0.445 32 T N -0.162 114.409 114.554 0.027 0.000 2.913 32 T HA 0.684 5.034 4.350 -0.000 0.000 0.287 32 T C -0.324 174.603 174.700 0.379 0.000 1.008 32 T CA -0.503 61.575 62.100 -0.036 0.000 1.067 32 T CB 0.503 69.225 68.868 -0.242 0.000 0.996 32 T HN 0.535 nan 8.240 nan 0.000 0.513 33 F N -1.142 118.860 119.950 0.087 0.000 2.741 33 F HA 0.686 5.213 4.527 -0.000 0.000 0.313 33 F C -1.885 173.931 175.800 0.027 0.000 1.153 33 F CA -1.692 56.350 58.000 0.071 0.000 0.931 33 F CB 0.878 39.882 39.000 0.007 0.000 1.335 33 F HN 0.443 nan 8.300 nan 0.000 0.460 34 V N 2.741 122.621 119.914 -0.056 0.000 2.406 34 V HA 0.225 4.345 4.120 -0.000 0.000 0.272 34 V C -0.931 175.055 176.094 -0.181 0.000 1.043 34 V CA -0.436 61.761 62.300 -0.171 0.000 0.915 34 V CB 0.869 32.665 31.823 -0.045 0.000 0.988 34 V HN 0.775 nan 8.190 nan 0.000 0.466 35 Y N 3.255 123.282 120.300 -0.456 0.000 2.360 35 Y HA 0.569 5.119 4.550 -0.000 0.000 0.337 35 Y C 1.265 177.069 175.900 -0.158 0.000 1.039 35 Y CA -0.475 57.452 58.100 -0.287 0.000 1.109 35 Y CB 1.955 40.205 38.460 -0.350 0.000 1.201 35 Y HN 0.666 nan 8.280 nan 0.000 0.458 36 G N 2.048 110.511 108.800 -0.562 0.000 2.650 36 G HA2 0.261 4.221 3.960 -0.000 0.000 0.214 36 G HA3 0.261 4.221 3.960 -0.000 0.000 0.214 36 G C 1.017 175.506 174.900 -0.686 0.000 1.136 36 G CA 0.533 45.318 45.100 -0.525 0.000 0.789 36 G HN 1.418 nan 8.290 nan 0.000 0.536 37 G N -1.193 106.784 108.800 -1.371 0.000 2.316 37 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.203 37 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.203 37 G C 0.348 174.990 174.900 -0.430 0.000 0.999 37 G CA 0.571 45.214 45.100 -0.761 0.000 0.649 37 G HN 1.672 nan 8.290 nan 0.000 0.489 38 S N -0.966 114.506 115.700 -0.381 0.000 2.596 38 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 38 S C 0.318 175.032 174.600 0.190 0.000 1.155 38 S CA 0.396 58.615 58.200 0.032 0.000 0.827 38 S CB 1.838 65.033 63.200 -0.009 0.000 1.130 38 S HN 1.182 nan 8.310 nan 0.000 0.467 39 R N -0.828 119.807 120.500 0.224 0.000 3.656 39 R HA -0.123 4.217 4.340 -0.000 0.000 0.297 39 R C 0.448 176.973 176.300 0.374 0.000 1.166 39 R CA 0.859 57.111 56.100 0.254 0.000 0.799 39 R CB -2.846 27.616 30.300 0.270 0.000 1.285 39 R HN 1.340 nan 8.270 nan 0.000 0.477 40 A N 1.357 124.392 122.820 0.359 0.000 2.531 40 A HA 0.252 4.572 4.320 -0.000 0.000 0.236 40 A C 0.814 178.429 177.584 0.052 0.000 1.062 40 A CA 0.437 52.593 52.037 0.199 0.000 0.760 40 A CB 0.446 19.333 19.000 -0.188 0.000 0.995 40 A HN 0.280 nan 8.150 nan 0.000 0.501 41 K N 0.486 120.905 120.400 0.031 0.000 2.209 41 K HA 0.324 4.643 4.320 -0.000 0.000 0.238 41 K C 1.021 177.495 176.600 -0.210 0.000 1.028 41 K CA -0.717 55.506 56.287 -0.108 0.000 0.935 41 K CB 0.742 33.177 32.500 -0.108 0.000 1.162 41 K HN 0.676 nan 8.250 nan 0.000 0.485 42 R N 0.425 120.735 120.500 -0.317 0.000 2.153 42 R HA -0.051 4.289 4.340 -0.000 0.000 0.218 42 R C 0.688 176.721 176.300 -0.444 0.000 1.072 42 R CA 0.558 56.318 56.100 -0.566 0.000 0.990 42 R CB -0.151 29.423 30.300 -1.209 0.000 0.889 42 R HN 0.346 nan 8.270 nan 0.000 0.452 43 N N 1.959 120.605 118.700 -0.089 0.000 3.178 43 N HA -0.040 4.699 4.740 -0.000 0.000 0.300 43 N C -1.380 174.105 175.510 -0.041 0.000 1.242 43 N CA 0.094 53.218 53.050 0.125 0.000 1.192 43 N CB -0.284 38.395 38.487 0.320 0.000 1.463 43 N HN 0.070 nan 8.380 nan 0.000 0.539 44 N N 2.052 120.453 118.700 -0.500 0.000 2.572 44 N HA 0.203 4.943 4.740 -0.000 0.000 0.287 44 N C -1.909 173.257 175.510 -0.574 0.000 1.136 44 N CA -0.244 52.699 53.050 -0.178 0.000 0.900 44 N CB 0.258 38.651 38.487 -0.155 0.000 1.484 44 N HN -0.034 nan 8.380 nan 0.000 0.526 45 F N 1.488 121.598 119.950 0.266 0.000 2.577 45 F HA 0.491 5.017 4.527 -0.000 0.000 0.318 45 F C 1.632 177.558 175.800 0.210 0.000 1.065 45 F CA -0.801 57.316 58.000 0.194 0.000 0.929 45 F CB 2.117 41.236 39.000 0.199 0.000 1.237 45 F HN 0.236 nan 8.300 nan 0.000 0.468 46 K N 0.242 120.828 120.400 0.310 0.000 2.366 46 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 46 K C 0.118 176.873 176.600 0.258 0.000 1.044 46 K CA 0.656 57.082 56.287 0.232 0.000 0.973 46 K CB 0.146 32.729 32.500 0.137 0.000 0.767 46 K HN 0.635 nan 8.250 nan 0.000 0.475 47 S N -2.058 113.746 115.700 0.174 0.000 2.607 47 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 47 S C 0.490 174.759 174.600 -0.552 0.000 1.148 47 S CA -0.564 57.556 58.200 -0.134 0.000 0.833 47 S CB 1.788 64.940 63.200 -0.080 0.000 1.130 47 S HN -0.029 nan 8.310 nan 0.000 0.470 48 A N 0.850 123.052 122.820 -1.031 0.000 1.969 48 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 48 A C 1.766 179.113 177.584 -0.395 0.000 1.169 48 A CA 1.792 53.306 52.037 -0.871 0.000 0.635 48 A CB -1.117 17.483 19.000 -0.665 0.000 0.810 48 A HN 0.874 nan 8.150 nan 0.000 0.445 49 E N 0.544 120.574 120.200 -0.283 0.000 2.077 49 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 49 E C 1.525 178.012 176.600 -0.188 0.000 0.989 49 E CA 1.406 57.696 56.400 -0.183 0.000 0.800 49 E CB -0.231 29.398 29.700 -0.120 0.000 0.746 49 E HN 0.544 nan 8.360 nan 0.000 0.452 50 D N -0.406 119.894 120.400 -0.167 0.000 2.117 50 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 50 D C 1.981 177.985 176.300 -0.493 0.000 0.987 50 D CA 0.926 54.840 54.000 -0.143 0.000 0.829 50 D CB -0.634 40.215 40.800 0.082 0.000 0.961 50 D HN 0.239 nan 8.370 nan 0.000 0.460 51 c N 0.442 118.632 118.600 -0.684 0.000 2.432 51 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 51 c C 2.700 176.413 174.090 -0.630 0.000 1.249 51 c CA 0.636 56.268 56.329 -1.161 0.000 1.725 51 c CB -1.064 41.183 42.510 -0.439 0.000 2.028 51 c HN 0.284 nan 8.230 nan 0.000 0.477 52 M N -0.202 119.187 119.600 -0.352 0.000 2.175 52 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 52 M C 2.532 178.693 176.300 -0.232 0.000 1.063 52 M CA 1.692 56.854 55.300 -0.230 0.000 1.119 52 M CB -0.667 31.842 32.600 -0.151 0.000 1.377 52 M HN 0.435 nan 8.290 nan 0.000 0.415 53 R N -0.130 120.236 120.500 -0.224 0.000 2.096 53 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 53 R C 1.735 177.941 176.300 -0.157 0.000 1.127 53 R CA 1.859 57.864 56.100 -0.157 0.000 0.968 53 R CB -0.084 30.148 30.300 -0.112 0.000 0.861 53 R HN 0.282 nan 8.270 nan 0.000 0.440 54 T N -1.244 113.178 114.554 -0.219 0.000 2.939 54 T HA -0.011 4.339 4.350 -0.000 0.000 0.254 54 T C 1.490 176.082 174.700 -0.181 0.000 1.041 54 T CA 0.891 62.923 62.100 -0.113 0.000 1.142 54 T CB 0.165 69.070 68.868 0.061 0.000 0.874 54 T HN 0.332 nan 8.240 nan 0.000 0.452 55 c N 1.556 119.960 118.600 -0.326 0.000 3.336 55 c HA 0.488 5.058 4.570 -0.000 0.000 0.291 55 c C 1.649 175.294 174.090 -0.742 0.000 1.363 55 c CA -1.523 54.518 56.329 -0.480 0.000 1.737 55 c CB -0.879 41.407 42.510 -0.373 0.000 2.274 55 c HN 0.584 nan 8.230 nan 0.000 0.663 56 G N 0.217 108.744 108.800 -0.455 0.000 2.225 56 G HA2 0.375 4.335 3.960 -0.000 0.000 0.245 56 G HA3 0.375 4.335 3.960 -0.000 0.000 0.245 56 G C 1.112 175.825 174.900 -0.313 0.000 1.249 56 G CA 1.006 45.903 45.100 -0.337 0.000 0.919 56 G HN 1.170 nan 8.290 nan 0.000 0.486 57 G N 0.724 109.383 108.800 -0.236 0.000 2.159 57 G HA2 0.121 4.081 3.960 -0.000 0.000 0.256 57 G HA3 0.121 4.081 3.960 -0.000 0.000 0.256 57 G C 0.837 175.644 174.900 -0.155 0.000 0.977 57 G CA 0.762 45.785 45.100 -0.127 0.000 0.652 57 G HN 1.870 nan 8.290 nan 0.000 0.531 58 A N 0.000 122.606 122.820 -0.357 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.899 52.037 -0.229 0.000 0.836 58 A CB 0.000 18.755 19.000 -0.409 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486