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_D 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 55.968 56.100 -0.221 0.000 0.921 1 R CB 0.000 30.119 30.300 -0.301 0.000 0.687 2 P HA 0.118 nan 4.420 nan 0.000 0.266 2 P C -0.283 176.775 177.300 -0.403 0.000 1.195 2 P CA -0.177 62.675 63.100 -0.414 0.000 0.768 2 P CB 0.542 31.772 31.700 -0.783 0.000 0.838 3 D N 0.868 121.149 120.400 -0.198 0.000 2.263 3 D HA -0.116 4.525 4.640 0.000 0.000 0.208 3 D C 1.506 177.794 176.300 -0.021 0.000 0.971 3 D CA 0.944 54.896 54.000 -0.081 0.000 0.867 3 D CB -0.449 40.347 40.800 -0.007 0.000 0.929 3 D HN 0.507 nan 8.370 nan 0.000 0.492 4 F N -0.008 119.961 119.950 0.033 0.000 2.451 4 F HA -0.041 4.486 4.527 0.000 0.000 0.299 4 F C 1.797 177.650 175.800 0.089 0.000 1.101 4 F CA -0.234 57.788 58.000 0.038 0.000 1.436 4 F CB -1.340 37.669 39.000 0.014 0.000 1.074 4 F HN -0.094 nan 8.300 nan 0.000 0.553 5 c N 1.268 119.786 118.600 -0.137 0.000 2.449 5 c HA 0.055 4.625 4.570 0.000 0.000 0.283 5 c C 2.555 176.796 174.090 0.251 0.000 1.453 5 c CA 0.422 56.800 56.329 0.082 0.000 1.779 5 c CB -1.780 40.603 42.510 -0.211 0.000 1.779 5 c HN 0.602 nan 8.230 nan 0.000 0.546 6 L N 0.799 122.116 121.223 0.157 0.000 2.529 6 L HA 0.088 4.428 4.340 0.000 0.000 0.223 6 L C 1.140 178.088 176.870 0.129 0.000 1.113 6 L CA 0.280 55.207 54.840 0.144 0.000 0.861 6 L CB -0.440 41.669 42.059 0.084 0.000 1.012 6 L HN 0.508 nan 8.230 nan 0.000 0.461 7 E N 1.138 121.422 120.200 0.140 0.000 2.383 7 E HA 0.253 4.603 4.350 0.000 0.000 0.264 7 E C -2.401 174.231 176.600 0.054 0.000 1.050 7 E CA -2.214 54.236 56.400 0.084 0.000 0.896 7 E CB -0.179 29.562 29.700 0.069 0.000 0.982 7 E HN -0.072 nan 8.360 nan 0.000 0.424 8 P HA 0.090 nan 4.420 nan 0.000 0.270 8 P C -2.347 174.785 177.300 -0.281 0.000 1.223 8 P CA -1.014 62.002 63.100 -0.139 0.000 0.785 8 P CB -0.265 31.371 31.700 -0.106 0.000 0.923 9 P HA 0.051 nan 4.420 nan 0.000 0.271 9 P C -1.390 175.610 177.300 -0.499 0.000 1.216 9 P CA 0.263 62.775 63.100 -0.980 0.000 0.776 9 P CB 0.251 30.873 31.700 -1.796 0.000 0.881 10 Y N 1.368 121.373 120.300 -0.492 0.000 2.376 10 Y HA 0.230 4.780 4.550 0.000 0.000 0.326 10 Y C 1.333 177.371 175.900 0.230 0.000 0.970 10 Y CA -0.096 57.948 58.100 -0.093 0.000 1.248 10 Y CB 1.173 39.605 38.460 -0.047 0.000 1.117 10 Y HN 0.274 nan 8.280 nan 0.000 0.476 11 T N 3.722 118.184 114.554 -0.154 0.000 2.737 11 T HA 0.213 4.563 4.350 0.000 0.000 0.265 11 T C 0.760 175.327 174.700 -0.223 0.000 1.038 11 T CA 1.644 63.741 62.100 -0.004 0.000 1.144 11 T CB -0.762 68.070 68.868 -0.061 0.000 0.866 11 T HN 1.165 nan 8.240 nan 0.000 0.434 12 G N 1.128 109.448 108.800 -0.800 0.000 2.757 12 G HA2 -0.119 3.841 3.960 0.000 0.000 0.638 12 G HA3 -0.119 3.841 3.960 0.000 0.000 0.638 12 G C -2.144 172.605 174.900 -0.252 0.000 1.344 12 G CA -0.282 44.495 45.100 -0.537 0.000 0.855 12 G HN 0.192 nan 8.290 nan 0.000 0.537 13 P HA 0.216 nan 4.420 nan 0.000 0.240 13 P C 1.011 178.259 177.300 -0.088 0.000 1.190 13 P CA 0.557 63.614 63.100 -0.072 0.000 0.781 13 P CB 0.116 31.810 31.700 -0.010 0.000 0.931 14 c N 0.638 119.165 118.600 -0.121 0.000 2.580 14 c HA 0.255 4.826 4.570 0.000 0.000 0.371 14 c C 1.842 175.841 174.090 -0.151 0.000 1.308 14 c CA 0.006 56.255 56.329 -0.135 0.000 2.428 14 c CB 0.025 42.437 42.510 -0.165 0.000 2.529 14 c HN 0.067 nan 8.230 nan 0.000 0.657 15 K N 0.540 120.865 120.400 -0.126 0.000 2.372 15 K HA 0.317 4.638 4.320 0.000 0.000 0.200 15 K C 0.624 177.157 176.600 -0.112 0.000 1.022 15 K CA 0.010 56.234 56.287 -0.105 0.000 1.125 15 K CB -0.002 32.453 32.500 -0.074 0.000 0.855 15 K HN 0.740 nan 8.250 nan 0.000 0.524 16 A N 0.777 123.508 122.820 -0.148 0.000 2.346 16 A HA 0.323 4.643 4.320 0.000 0.000 0.252 16 A C -0.259 177.244 177.584 -0.136 0.000 1.089 16 A CA -0.110 51.844 52.037 -0.137 0.000 0.797 16 A CB 0.295 19.199 19.000 -0.159 0.000 1.047 16 A HN 0.293 nan 8.150 nan 0.000 0.494 17 R N 0.853 121.290 120.500 -0.104 0.000 2.724 17 R HA 0.298 4.638 4.340 0.000 0.000 0.284 17 R C -1.098 175.148 176.300 -0.090 0.000 1.481 17 R CA -0.244 55.801 56.100 -0.091 0.000 1.652 17 R CB 0.403 30.664 30.300 -0.065 0.000 1.175 17 R HN 0.518 nan 8.270 nan 0.000 0.613 18 I N 2.480 122.986 120.570 -0.108 0.000 2.392 18 I HA 0.292 4.463 4.170 0.000 0.000 0.295 18 I C 0.550 176.574 176.117 -0.154 0.000 0.985 18 I CA -1.034 60.211 61.300 -0.091 0.000 1.221 18 I CB 1.364 39.343 38.000 -0.036 0.000 1.366 18 I HN 0.238 nan 8.210 nan 0.000 0.467 19 I N 6.427 126.896 120.570 -0.168 0.000 2.436 19 I HA 0.211 4.381 4.170 0.000 0.000 0.289 19 I C 0.625 176.508 176.117 -0.390 0.000 1.083 19 I CA 0.055 61.189 61.300 -0.277 0.000 1.372 19 I CB -0.157 37.709 38.000 -0.223 0.000 1.408 19 I HN 0.427 nan 8.210 nan 0.000 0.516 20 R N 5.366 125.508 120.500 -0.598 0.000 2.912 20 R HA 0.530 4.870 4.340 0.000 0.000 0.262 20 R C -1.239 174.807 176.300 -0.423 0.000 1.057 20 R CA -0.937 54.837 56.100 -0.544 0.000 0.981 20 R CB 1.771 31.715 30.300 -0.593 0.000 1.201 20 R HN 0.273 nan 8.270 nan 0.000 0.484 21 Y N 0.764 121.262 120.300 0.331 0.000 2.387 21 Y HA 0.462 5.013 4.550 0.000 0.000 0.336 21 Y C 0.202 176.562 175.900 0.766 0.000 1.067 21 Y CA -0.835 57.544 58.100 0.466 0.000 1.114 21 Y CB 1.156 39.775 38.460 0.265 0.000 1.208 21 Y HN 0.448 nan 8.280 nan 0.000 0.458 22 F N 0.347 120.680 119.950 0.638 0.000 2.577 22 F HA 0.592 5.119 4.527 0.000 0.000 0.318 22 F C -1.570 174.460 175.800 0.382 0.000 1.065 22 F CA -2.109 56.165 58.000 0.457 0.000 0.929 22 F CB 0.823 39.868 39.000 0.075 0.000 1.237 22 F HN 0.412 nan 8.300 nan 0.000 0.468 23 Y N 3.275 123.718 120.300 0.239 0.000 2.393 23 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 23 Y C -0.165 175.770 175.900 0.058 0.000 1.029 23 Y CA -0.402 57.715 58.100 0.027 0.000 1.239 23 Y CB 0.391 38.909 38.460 0.098 0.000 1.170 23 Y HN 0.775 nan 8.280 nan 0.000 0.515 24 N N 5.158 123.481 118.700 -0.629 0.000 2.500 24 N HA 0.206 4.946 4.740 0.000 0.000 0.236 24 N C 0.325 175.439 175.510 -0.659 0.000 1.022 24 N CA 0.464 53.290 53.050 -0.373 0.000 0.935 24 N CB 1.256 39.564 38.487 -0.298 0.000 1.147 24 N HN 0.904 nan 8.380 nan 0.000 0.512 25 A N 4.144 126.740 122.820 -0.373 0.000 1.930 25 A HA -0.171 4.149 4.320 0.000 0.000 0.217 25 A C 2.037 179.543 177.584 -0.130 0.000 1.175 25 A CA 1.485 53.392 52.037 -0.216 0.000 0.627 25 A CB -0.271 18.811 19.000 0.136 0.000 0.815 25 A HN 0.662 nan 8.150 nan 0.000 0.443 26 K N 0.560 120.909 120.400 -0.084 0.000 2.002 26 K HA -0.015 4.305 4.320 0.000 0.000 0.209 26 K C 1.884 178.435 176.600 -0.082 0.000 1.048 26 K CA 1.999 58.256 56.287 -0.051 0.000 0.930 26 K CB -0.667 31.822 32.500 -0.019 0.000 0.714 26 K HN 0.281 nan 8.250 nan 0.000 0.438 27 A N -0.493 122.248 122.820 -0.131 0.000 2.015 27 A HA 0.169 4.489 4.320 0.000 0.000 0.219 27 A C 1.711 179.203 177.584 -0.154 0.000 1.163 27 A CA 1.289 53.248 52.037 -0.131 0.000 0.646 27 A CB -0.901 18.013 19.000 -0.143 0.000 0.806 27 A HN 0.758 nan 8.150 nan 0.000 0.448 28 G N -1.879 106.773 108.800 -0.247 0.000 2.143 28 G HA2 -0.116 3.844 3.960 0.000 0.000 0.248 28 G HA3 -0.116 3.844 3.960 0.000 0.000 0.248 28 G C -0.028 174.778 174.900 -0.157 0.000 0.991 28 G CA 0.797 45.801 45.100 -0.161 0.000 0.689 28 G HN 1.607 nan 8.290 nan 0.000 0.522 29 L N -4.111 116.904 121.223 -0.347 0.000 2.600 29 L HA 0.874 5.214 4.340 0.000 0.000 0.257 29 L C 0.248 176.937 176.870 -0.301 0.000 1.048 29 L CA -1.566 53.158 54.840 -0.194 0.000 0.869 29 L CB 0.588 42.581 42.059 -0.111 0.000 1.482 29 L HN 0.083 nan 8.230 nan 0.000 0.408 30 c N 0.330 118.848 118.600 -0.137 0.000 2.466 30 c HA 0.738 5.308 4.570 0.000 0.000 0.379 30 c C 0.075 174.053 174.090 -0.187 0.000 1.251 30 c CA -0.064 56.166 56.329 -0.163 0.000 2.263 30 c CB 0.536 43.022 42.510 -0.041 0.000 2.511 30 c HN 0.794 nan 8.230 nan 0.000 0.573 31 Q N 0.094 119.693 119.800 -0.334 0.000 2.495 31 Q HA 0.517 4.857 4.340 0.000 0.000 0.287 31 Q C -0.487 175.594 176.000 0.135 0.000 1.078 31 Q CA -0.535 55.175 55.803 -0.155 0.000 0.793 31 Q CB 2.017 30.569 28.738 -0.310 0.000 1.459 31 Q HN 0.811 nan 8.270 nan 0.000 0.422 32 T N -1.087 113.613 114.554 0.244 0.000 2.910 32 T HA 0.646 4.996 4.350 0.000 0.000 0.293 32 T C -0.416 174.573 174.700 0.481 0.000 1.015 32 T CA -0.410 61.815 62.100 0.208 0.000 1.094 32 T CB 0.245 69.128 68.868 0.025 0.000 0.968 32 T HN 0.464 nan 8.240 nan 0.000 0.521 33 F N -0.241 119.819 119.950 0.184 0.000 2.664 33 F HA 0.751 5.278 4.527 0.000 0.000 0.317 33 F C -1.654 174.180 175.800 0.056 0.000 1.108 33 F CA -1.830 56.253 58.000 0.138 0.000 0.957 33 F CB 0.830 39.896 39.000 0.110 0.000 1.365 33 F HN 0.435 nan 8.300 nan 0.000 0.475 34 V N 2.859 122.758 119.914 -0.025 0.000 2.383 34 V HA 0.245 4.365 4.120 0.000 0.000 0.275 34 V C -1.056 174.963 176.094 -0.125 0.000 1.036 34 V CA -0.518 61.695 62.300 -0.145 0.000 0.889 34 V CB 0.613 32.414 31.823 -0.036 0.000 0.985 34 V HN 0.751 nan 8.190 nan 0.000 0.459 35 Y N 3.380 123.432 120.300 -0.414 0.000 2.361 35 Y HA 0.643 5.193 4.550 0.000 0.000 0.332 35 Y C 1.094 176.915 175.900 -0.133 0.000 1.101 35 Y CA -0.891 57.062 58.100 -0.245 0.000 1.137 35 Y CB 2.056 40.316 38.460 -0.335 0.000 1.207 35 Y HN 0.596 nan 8.280 nan 0.000 0.463 36 G N 1.640 110.109 108.800 -0.552 0.000 2.880 36 G HA2 0.326 4.286 3.960 0.000 0.000 0.209 36 G HA3 0.326 4.286 3.960 0.000 0.000 0.209 36 G C 0.952 175.462 174.900 -0.649 0.000 1.157 36 G CA 0.285 45.097 45.100 -0.481 0.000 0.779 36 G HN 1.624 nan 8.290 nan 0.000 0.539 37 G N -1.621 106.380 108.800 -1.332 0.000 2.201 37 G HA2 -0.160 3.800 3.960 0.000 0.000 0.212 37 G HA3 -0.160 3.800 3.960 0.000 0.000 0.212 37 G C 0.368 175.002 174.900 -0.444 0.000 0.994 37 G CA 0.360 44.977 45.100 -0.806 0.000 0.644 37 G HN 1.559 nan 8.290 nan 0.000 0.508 38 c N -1.983 116.381 118.600 -0.393 0.000 3.241 38 c HA 0.860 5.430 4.570 0.000 0.000 0.312 38 c C 0.827 175.034 174.090 0.195 0.000 1.350 38 c CA -0.095 56.240 56.329 0.009 0.000 1.415 38 c CB 1.729 44.227 42.510 -0.020 0.000 1.770 38 c HN 1.130 nan 8.230 nan 0.000 0.466 39 R N -0.371 120.259 120.500 0.216 0.000 3.525 39 R HA -0.146 4.194 4.340 0.000 0.000 0.276 39 R C 0.451 176.962 176.300 0.351 0.000 1.116 39 R CA 1.114 57.358 56.100 0.240 0.000 0.745 39 R CB -2.357 28.098 30.300 0.257 0.000 1.185 39 R HN 1.662 nan 8.270 nan 0.000 0.454 40 A N 1.276 124.299 122.820 0.339 0.000 2.520 40 A HA 0.201 4.521 4.320 0.000 0.000 0.235 40 A C 0.788 178.397 177.584 0.041 0.000 1.065 40 A CA 0.552 52.704 52.037 0.193 0.000 0.764 40 A CB 0.413 19.354 19.000 -0.098 0.000 1.002 40 A HN 0.308 nan 8.150 nan 0.000 0.502 41 K N 0.654 121.055 120.400 0.003 0.000 2.210 41 K HA 0.378 4.699 4.320 0.000 0.000 0.236 41 K C 0.886 177.349 176.600 -0.229 0.000 1.016 41 K CA -0.834 55.370 56.287 -0.137 0.000 0.913 41 K CB 1.029 33.433 32.500 -0.160 0.000 1.141 41 K HN 0.656 nan 8.250 nan 0.000 0.462 42 R N 0.459 120.752 120.500 -0.346 0.000 2.153 42 R HA -0.039 4.302 4.340 0.000 0.000 0.218 42 R C 0.684 176.621 176.300 -0.606 0.000 1.072 42 R CA 0.530 56.199 56.100 -0.718 0.000 0.990 42 R CB -0.131 29.349 30.300 -1.367 0.000 0.889 42 R HN 0.362 nan 8.270 nan 0.000 0.452 43 N N 2.003 120.646 118.700 -0.096 0.000 3.193 43 N HA -0.053 4.687 4.740 0.000 0.000 0.312 43 N C -1.355 174.229 175.510 0.123 0.000 1.261 43 N CA 0.206 53.389 53.050 0.222 0.000 1.208 43 N CB -0.359 38.339 38.487 0.351 0.000 1.471 43 N HN 0.077 nan 8.380 nan 0.000 0.548 44 N N 1.857 120.446 118.700 -0.184 0.000 2.616 44 N HA 0.183 4.923 4.740 0.000 0.000 0.281 44 N C -2.035 173.291 175.510 -0.307 0.000 1.145 44 N CA -0.299 52.766 53.050 0.026 0.000 0.919 44 N CB 0.053 38.498 38.487 -0.070 0.000 1.509 44 N HN -0.059 nan 8.380 nan 0.000 0.537 45 F N 2.106 122.210 119.950 0.256 0.000 2.529 45 F HA 0.441 4.968 4.527 0.000 0.000 0.320 45 F C 1.636 177.575 175.800 0.232 0.000 1.118 45 F CA -0.872 57.257 58.000 0.215 0.000 0.915 45 F CB 2.359 41.515 39.000 0.259 0.000 1.161 45 F HN 0.387 nan 8.300 nan 0.000 0.445 46 K N 1.012 121.594 120.400 0.304 0.000 2.057 46 K HA -0.082 4.238 4.320 0.000 0.000 0.206 46 K C 0.701 177.528 176.600 0.379 0.000 1.050 46 K CA 1.085 57.519 56.287 0.245 0.000 0.935 46 K CB 0.091 32.678 32.500 0.146 0.000 0.715 46 K HN 0.518 nan 8.250 nan 0.000 0.439 47 S N -1.189 114.711 115.700 0.333 0.000 2.451 47 S HA 0.451 4.921 4.470 0.000 0.000 0.301 47 S C 0.598 175.188 174.600 -0.017 0.000 1.116 47 S CA -0.334 57.975 58.200 0.182 0.000 1.093 47 S CB 1.790 65.046 63.200 0.093 0.000 1.017 47 S HN 0.289 nan 8.310 nan 0.000 0.482 48 A N 3.437 125.971 122.820 -0.477 0.000 1.972 48 A HA -0.044 4.276 4.320 0.000 0.000 0.219 48 A C 1.968 179.322 177.584 -0.382 0.000 1.169 48 A CA 1.651 53.211 52.037 -0.795 0.000 0.635 48 A CB -0.825 17.537 19.000 -1.064 0.000 0.810 48 A HN 0.994 nan 8.150 nan 0.000 0.446 49 E N 0.029 120.086 120.200 -0.239 0.000 2.051 49 E HA -0.246 4.104 4.350 0.000 0.000 0.192 49 E C 1.188 177.682 176.600 -0.177 0.000 0.991 49 E CA 1.457 57.757 56.400 -0.166 0.000 0.799 49 E CB -0.161 29.480 29.700 -0.097 0.000 0.748 49 E HN 0.537 nan 8.360 nan 0.000 0.449 50 D N 0.474 120.787 120.400 -0.146 0.000 2.097 50 D HA -0.178 4.462 4.640 0.000 0.000 0.195 50 D C 2.055 178.032 176.300 -0.538 0.000 0.989 50 D CA 1.146 55.056 54.000 -0.149 0.000 0.827 50 D CB -0.912 39.944 40.800 0.093 0.000 0.966 50 D HN 0.260 nan 8.370 nan 0.000 0.456 51 c N 0.385 118.473 118.600 -0.853 0.000 2.413 51 c HA -0.173 4.397 4.570 0.000 0.000 0.277 51 c C 2.622 176.307 174.090 -0.675 0.000 1.228 51 c CA 0.997 56.477 56.329 -1.416 0.000 1.731 51 c CB -0.946 41.189 42.510 -0.625 0.000 2.042 51 c HN 0.218 nan 8.230 nan 0.000 0.468 52 M N 0.648 120.025 119.600 -0.372 0.000 2.175 52 M HA -0.014 4.466 4.480 0.000 0.000 0.264 52 M C 2.329 178.499 176.300 -0.217 0.000 1.063 52 M CA 1.583 56.757 55.300 -0.210 0.000 1.119 52 M CB -0.986 31.526 32.600 -0.146 0.000 1.377 52 M HN 0.460 nan 8.290 nan 0.000 0.415 53 R N -1.469 118.900 120.500 -0.217 0.000 2.073 53 R HA -0.098 4.242 4.340 0.000 0.000 0.229 53 R C 1.699 177.900 176.300 -0.166 0.000 1.120 53 R CA 1.902 57.907 56.100 -0.157 0.000 0.967 53 R CB -0.361 29.873 30.300 -0.109 0.000 0.862 53 R HN 0.340 nan 8.270 nan 0.000 0.436 54 T N -0.507 113.927 114.554 -0.200 0.000 2.777 54 T HA -0.101 4.249 4.350 0.000 0.000 0.266 54 T C 1.566 176.129 174.700 -0.228 0.000 1.040 54 T CA 1.271 63.304 62.100 -0.111 0.000 1.141 54 T CB -0.052 68.876 68.868 0.101 0.000 0.868 54 T HN 0.372 nan 8.240 nan 0.000 0.444 55 c N 1.361 119.729 118.600 -0.387 0.000 2.906 55 c HA 0.435 5.006 4.570 0.000 0.000 0.274 55 c C 2.654 176.266 174.090 -0.797 0.000 1.257 55 c CA -1.015 54.899 56.329 -0.692 0.000 1.695 55 c CB -1.374 40.584 42.510 -0.919 0.000 1.958 55 c HN 0.696 nan 8.230 nan 0.000 0.619 56 G N 1.782 110.332 108.800 -0.416 0.000 2.839 56 G HA2 0.105 4.065 3.960 0.000 0.000 0.221 56 G HA3 0.105 4.065 3.960 0.000 0.000 0.221 56 G C 0.710 175.509 174.900 -0.169 0.000 1.271 56 G CA 1.552 46.513 45.100 -0.232 0.000 0.789 56 G HN 0.698 nan 8.290 nan 0.000 0.659 57 G N -2.542 106.168 108.800 -0.149 0.000 2.949 57 G HA2 0.825 4.785 3.960 0.000 0.000 0.285 57 G HA3 0.825 4.785 3.960 0.000 0.000 0.285 57 G C -0.975 173.876 174.900 -0.081 0.000 1.395 57 G CA 0.166 45.216 45.100 -0.082 0.000 0.901 57 G HN 1.514 nan 8.290 nan 0.000 0.519 58 A N 0.000 122.793 122.820 -0.046 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 58 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486