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 3ci7_1_C DATA FIRST_RESID 1 DATA SEQUENCE RPAFcLEPPY AGPGKARIIR YFYNAAAGAA QAFVYGGARA KRNNFASAAD DATA SEQUENCE ALAAcAAA 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 0.000 176.227 176.300 -0.121 0.000 0.893 1 R CA 0.000 56.028 56.100 -0.120 0.000 0.921 1 R CB 0.000 30.231 30.300 -0.116 0.000 0.687 2 P HA 0.119 nan 4.420 nan 0.000 0.267 2 P C 0.284 177.473 177.300 -0.186 0.000 1.200 2 P CA 0.084 63.106 63.100 -0.130 0.000 0.772 2 P CB 0.955 32.572 31.700 -0.138 0.000 0.855 3 A N 2.695 125.496 122.820 -0.033 0.000 1.940 3 A HA -0.205 4.116 4.320 0.001 0.000 0.219 3 A C 1.775 179.371 177.584 0.021 0.000 1.176 3 A CA 1.748 53.789 52.037 0.006 0.000 0.631 3 A CB -1.479 17.555 19.000 0.056 0.000 0.814 3 A HN 0.725 nan 8.150 nan 0.000 0.446 4 F N -0.496 119.489 119.950 0.058 0.000 2.333 4 F HA -0.130 4.397 4.527 -0.001 0.000 0.300 4 F C 1.864 177.742 175.800 0.130 0.000 1.083 4 F CA 0.528 58.570 58.000 0.070 0.000 1.395 4 F CB -1.495 37.538 39.000 0.054 0.000 1.056 4 F HN 0.153 nan 8.300 nan 0.000 0.529 5 c N 1.440 119.731 118.600 -0.516 0.000 2.430 5 c HA -0.005 4.565 4.570 0.001 0.000 0.288 5 c C 2.506 176.659 174.090 0.106 0.000 1.448 5 c CA 0.487 56.692 56.329 -0.206 0.000 1.784 5 c CB -1.787 40.539 42.510 -0.307 0.000 1.776 5 c HN 0.604 nan 8.230 nan 0.000 0.547 6 L N 0.179 121.441 121.223 0.066 0.000 2.592 6 L HA 0.120 4.461 4.340 0.001 0.000 0.227 6 L C 0.774 177.699 176.870 0.092 0.000 1.127 6 L CA 0.314 55.209 54.840 0.090 0.000 0.884 6 L CB -0.381 41.709 42.059 0.051 0.000 1.065 6 L HN 0.417 nan 8.230 nan 0.000 0.457 7 E N 2.199 122.469 120.200 0.117 0.000 2.373 7 E HA 0.113 4.464 4.350 0.001 0.000 0.267 7 E C -2.051 174.549 176.600 0.000 0.000 1.032 7 E CA -1.778 54.660 56.400 0.064 0.000 0.889 7 E CB 0.388 30.138 29.700 0.083 0.000 0.984 7 E HN -0.008 nan 8.360 nan 0.000 0.425 8 P HA 0.133 nan 4.420 nan 0.000 0.274 8 P C -2.550 174.458 177.300 -0.487 0.000 1.246 8 P CA -1.425 61.490 63.100 -0.309 0.000 0.795 8 P CB -0.119 31.455 31.700 -0.211 0.000 1.006 9 P HA 0.109 nan 4.420 nan 0.000 0.271 9 P C -1.251 175.746 177.300 -0.506 0.000 1.218 9 P CA 0.191 62.623 63.100 -1.113 0.000 0.780 9 P CB 0.236 30.811 31.700 -1.876 0.000 0.901 10 Y N 1.436 121.475 120.300 -0.435 0.000 2.376 10 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 10 Y C 1.004 177.036 175.900 0.220 0.000 0.970 10 Y CA -0.731 57.319 58.100 -0.084 0.000 1.248 10 Y CB 1.226 39.664 38.460 -0.035 0.000 1.117 10 Y HN 0.500 nan 8.280 nan 0.000 0.476 11 A N 4.275 127.005 122.820 -0.149 0.000 1.929 11 A HA 0.368 4.688 4.320 0.001 0.000 0.216 11 A C 1.448 178.894 177.584 -0.229 0.000 1.176 11 A CA 1.243 53.295 52.037 0.025 0.000 0.628 11 A CB -1.235 17.759 19.000 -0.011 0.000 0.816 11 A HN 1.690 nan 8.150 nan 0.000 0.444 12 G N -1.196 107.099 108.800 -0.842 0.000 2.828 12 G HA2 -0.116 3.845 3.960 0.001 0.000 0.463 12 G HA3 -0.116 3.845 3.960 0.001 0.000 0.463 12 G C -1.365 173.379 174.900 -0.260 0.000 1.394 12 G CA -0.087 44.656 45.100 -0.596 0.000 0.862 12 G HN 0.418 nan 8.290 nan 0.000 0.540 13 P HA 0.254 nan 4.420 nan 0.000 0.261 13 P C 1.110 178.353 177.300 -0.095 0.000 1.268 13 P CA 1.076 64.127 63.100 -0.081 0.000 0.833 13 P CB 0.291 31.979 31.700 -0.019 0.000 1.231 14 G N 0.797 109.510 108.800 -0.146 0.000 2.569 14 G HA2 0.092 4.052 3.960 0.001 0.000 0.249 14 G HA3 0.092 4.052 3.960 0.001 0.000 0.249 14 G C 0.541 175.351 174.900 -0.151 0.000 1.216 14 G CA -0.421 44.584 45.100 -0.158 0.000 0.845 14 G HN 0.001 nan 8.290 nan 0.000 0.568 15 K N 0.475 120.803 120.400 -0.119 0.000 2.404 15 K HA 0.236 4.556 4.320 0.001 0.000 0.194 15 K C 1.367 177.903 176.600 -0.108 0.000 1.023 15 K CA 0.032 56.261 56.287 -0.097 0.000 1.094 15 K CB 0.427 32.887 32.500 -0.067 0.000 0.841 15 K HN 0.515 nan 8.250 nan 0.000 0.523 16 A N 1.688 124.420 122.820 -0.147 0.000 2.386 16 A HA 0.235 4.555 4.320 0.001 0.000 0.246 16 A C -0.186 177.313 177.584 -0.141 0.000 1.089 16 A CA -0.037 51.916 52.037 -0.139 0.000 0.790 16 A CB 0.279 19.181 19.000 -0.164 0.000 1.042 16 A HN 0.262 nan 8.150 nan 0.000 0.497 17 R N 0.285 120.723 120.500 -0.104 0.000 2.487 17 R HA 0.452 4.793 4.340 0.001 0.000 0.288 17 R C -1.634 174.622 176.300 -0.074 0.000 1.394 17 R CA 0.121 56.168 56.100 -0.087 0.000 1.155 17 R CB 0.872 31.135 30.300 -0.061 0.000 1.156 17 R HN 0.627 nan 8.270 nan 0.000 0.553 18 I N 3.572 124.090 120.570 -0.086 0.000 2.418 18 I HA 0.375 4.546 4.170 0.001 0.000 0.287 18 I C 0.010 176.069 176.117 -0.097 0.000 1.008 18 I CA -0.794 60.475 61.300 -0.052 0.000 1.104 18 I CB 2.067 40.073 38.000 0.010 0.000 1.264 18 I HN 0.343 nan 8.210 nan 0.000 0.438 19 I N 6.592 127.104 120.570 -0.096 0.000 2.416 19 I HA 0.278 4.449 4.170 0.001 0.000 0.288 19 I C 0.378 176.369 176.117 -0.211 0.000 1.051 19 I CA -0.159 61.026 61.300 -0.192 0.000 1.375 19 I CB 0.182 38.098 38.000 -0.140 0.000 1.407 19 I HN 0.505 nan 8.210 nan 0.000 0.516 20 R N 4.997 125.221 120.500 -0.459 0.000 2.960 20 R HA 0.591 4.931 4.340 0.001 0.000 0.249 20 R C -1.464 174.624 176.300 -0.353 0.000 1.192 20 R CA -1.081 54.819 56.100 -0.332 0.000 1.035 20 R CB 1.639 31.639 30.300 -0.500 0.000 1.234 20 R HN 0.334 nan 8.270 nan 0.000 0.493 21 Y N 0.180 120.664 120.300 0.306 0.000 2.462 21 Y HA 0.434 4.987 4.550 0.004 0.000 0.346 21 Y C -0.149 176.210 175.900 0.764 0.000 0.976 21 Y CA -0.938 57.444 58.100 0.471 0.000 1.044 21 Y CB 1.622 40.236 38.460 0.257 0.000 1.230 21 Y HN 0.485 nan 8.280 nan 0.000 0.455 22 F N 0.458 120.776 119.950 0.614 0.000 2.561 22 F HA 0.613 5.140 4.527 0.001 0.000 0.321 22 F C -1.489 174.531 175.800 0.366 0.000 1.065 22 F CA -1.820 56.462 58.000 0.468 0.000 0.934 22 F CB 1.031 40.095 39.000 0.108 0.000 1.215 22 F HN 0.468 nan 8.300 nan 0.000 0.471 23 Y N 3.193 123.616 120.300 0.205 0.000 2.393 23 Y HA 0.264 4.815 4.550 0.002 0.000 0.338 23 Y C -0.138 175.738 175.900 -0.040 0.000 1.029 23 Y CA -0.268 57.805 58.100 -0.045 0.000 1.239 23 Y CB 0.405 38.856 38.460 -0.015 0.000 1.170 23 Y HN 0.766 nan 8.280 nan 0.000 0.515 24 N N 5.181 123.388 118.700 -0.822 0.000 2.558 24 N HA 0.198 4.938 4.740 0.001 0.000 0.233 24 N C 0.256 175.345 175.510 -0.701 0.000 1.038 24 N CA 0.345 53.093 53.050 -0.503 0.000 0.934 24 N CB 1.167 39.400 38.487 -0.424 0.000 1.175 24 N HN 0.887 nan 8.380 nan 0.000 0.512 25 A N 3.315 125.900 122.820 -0.391 0.000 2.015 25 A HA 0.008 4.329 4.320 0.001 0.000 0.219 25 A C 2.008 179.523 177.584 -0.115 0.000 1.163 25 A CA 1.492 53.413 52.037 -0.193 0.000 0.646 25 A CB -0.415 18.675 19.000 0.149 0.000 0.806 25 A HN 0.662 nan 8.150 nan 0.000 0.448 26 A N -0.361 122.408 122.820 -0.085 0.000 1.969 26 A HA 0.242 4.563 4.320 0.001 0.000 0.218 26 A C 2.256 179.796 177.584 -0.072 0.000 1.169 26 A CA 1.759 53.767 52.037 -0.048 0.000 0.635 26 A CB -0.571 18.418 19.000 -0.018 0.000 0.810 26 A HN 1.005 nan 8.150 nan 0.000 0.445 27 A N -1.954 120.788 122.820 -0.130 0.000 2.195 27 A HA 0.434 4.754 4.320 0.001 0.000 0.210 27 A C 1.721 179.216 177.584 -0.150 0.000 1.165 27 A CA 1.105 53.066 52.037 -0.126 0.000 0.806 27 A CB -0.731 18.187 19.000 -0.136 0.000 0.847 27 A HN 1.843 nan 8.150 nan 0.000 0.482 28 G N -1.576 107.094 108.800 -0.218 0.000 2.221 28 G HA2 0.200 4.161 3.960 0.001 0.000 0.265 28 G HA3 0.200 4.161 3.960 0.001 0.000 0.265 28 G C 0.189 175.002 174.900 -0.145 0.000 1.041 28 G CA 0.617 45.638 45.100 -0.131 0.000 0.807 28 G HN 1.849 nan 8.290 nan 0.000 0.502 29 A N -1.548 121.041 122.820 -0.385 0.000 2.610 29 A HA 1.046 5.367 4.320 0.001 0.000 0.291 29 A C 0.092 177.477 177.584 -0.331 0.000 1.086 29 A CA 0.261 52.167 52.037 -0.218 0.000 0.677 29 A CB 0.642 19.559 19.000 -0.138 0.000 1.278 29 A HN 2.096 nan 8.150 nan 0.000 0.414 30 A N 0.274 123.029 122.820 -0.108 0.000 2.371 30 A HA 0.637 4.958 4.320 0.001 0.000 0.257 30 A C -0.047 177.481 177.584 -0.094 0.000 1.089 30 A CA 0.065 52.056 52.037 -0.076 0.000 0.794 30 A CB 0.211 19.223 19.000 0.021 0.000 1.029 30 A HN 0.751 nan 8.150 nan 0.000 0.488 31 Q N 0.012 119.695 119.800 -0.195 0.000 2.331 31 Q HA 0.561 4.902 4.340 0.001 0.000 0.272 31 Q C -0.630 175.385 176.000 0.026 0.000 1.062 31 Q CA -0.754 54.958 55.803 -0.151 0.000 0.806 31 Q CB 2.375 30.849 28.738 -0.440 0.000 1.312 31 Q HN 0.978 nan 8.270 nan 0.000 0.431 32 A N 2.358 125.163 122.820 -0.025 0.000 2.371 32 A HA 0.732 5.053 4.320 0.001 0.000 0.257 32 A C -0.691 176.986 177.584 0.155 0.000 1.089 32 A CA -0.016 51.826 52.037 -0.325 0.000 0.794 32 A CB -0.047 18.703 19.000 -0.416 0.000 1.029 32 A HN 0.624 nan 8.150 nan 0.000 0.488 33 F N -0.182 119.724 119.950 -0.074 0.000 2.662 33 F HA 0.687 5.214 4.527 0.000 0.000 0.312 33 F C -1.029 174.770 175.800 -0.001 0.000 1.113 33 F CA -1.364 56.653 58.000 0.029 0.000 0.951 33 F CB 1.251 40.316 39.000 0.107 0.000 1.344 33 F HN 0.287 nan 8.300 nan 0.000 0.462 34 V N 2.775 122.683 119.914 -0.010 0.000 2.383 34 V HA 0.219 4.339 4.120 0.001 0.000 0.275 34 V C -0.977 175.075 176.094 -0.070 0.000 1.036 34 V CA -0.503 61.723 62.300 -0.122 0.000 0.889 34 V CB 0.644 32.446 31.823 -0.036 0.000 0.985 34 V HN 0.737 nan 8.190 nan 0.000 0.459 35 Y N 3.370 123.463 120.300 -0.345 0.000 2.387 35 Y HA 0.658 5.209 4.550 0.001 0.000 0.336 35 Y C 1.048 176.876 175.900 -0.121 0.000 1.067 35 Y CA -0.956 57.020 58.100 -0.206 0.000 1.114 35 Y CB 2.094 40.370 38.460 -0.307 0.000 1.208 35 Y HN 0.591 nan 8.280 nan 0.000 0.458 36 G N 1.615 110.041 108.800 -0.624 0.000 3.042 36 G HA2 0.347 4.308 3.960 0.001 0.000 0.212 36 G HA3 0.347 4.308 3.960 0.001 0.000 0.212 36 G C 0.964 175.420 174.900 -0.740 0.000 1.166 36 G CA 0.153 44.928 45.100 -0.541 0.000 0.767 36 G HN 1.653 nan 8.290 nan 0.000 0.546 37 G N -1.593 106.304 108.800 -1.506 0.000 2.195 37 G HA2 0.189 4.149 3.960 0.001 0.000 0.246 37 G HA3 0.189 4.149 3.960 0.001 0.000 0.246 37 G C 0.285 174.971 174.900 -0.357 0.000 0.984 37 G CA 0.252 44.914 45.100 -0.730 0.000 0.633 37 G HN 1.525 nan 8.290 nan 0.000 0.525 38 A N -0.324 122.287 122.820 -0.349 0.000 2.449 38 A HA 0.812 5.132 4.320 0.001 0.000 0.302 38 A C 0.861 178.565 177.584 0.201 0.000 1.048 38 A CA 0.346 52.382 52.037 -0.002 0.000 0.708 38 A CB 0.979 19.958 19.000 -0.034 0.000 1.274 38 A HN 1.201 nan 8.150 nan 0.000 0.410 39 R N -1.198 119.446 120.500 0.240 0.000 3.532 39 R HA -0.163 4.178 4.340 0.001 0.000 0.284 39 R C 0.407 176.940 176.300 0.389 0.000 1.140 39 R CA 0.851 57.116 56.100 0.275 0.000 0.768 39 R CB -2.748 27.733 30.300 0.302 0.000 1.252 39 R HN 1.880 nan 8.270 nan 0.000 0.454 40 A N 1.192 124.219 122.820 0.345 0.000 2.561 40 A HA 0.206 4.527 4.320 0.001 0.000 0.234 40 A C 0.790 178.419 177.584 0.076 0.000 1.055 40 A CA 0.595 52.722 52.037 0.149 0.000 0.756 40 A CB 0.404 19.334 19.000 -0.117 0.000 0.986 40 A HN 0.306 nan 8.150 nan 0.000 0.505 41 K N 0.864 121.300 120.400 0.060 0.000 2.267 41 K HA 0.366 4.687 4.320 0.001 0.000 0.236 41 K C 1.056 177.590 176.600 -0.109 0.000 1.030 41 K CA -0.873 55.389 56.287 -0.042 0.000 0.930 41 K CB 1.022 33.485 32.500 -0.063 0.000 1.182 41 K HN 0.673 nan 8.250 nan 0.000 0.474 42 R N 0.536 120.953 120.500 -0.138 0.000 2.075 42 R HA -0.085 4.256 4.340 0.001 0.000 0.232 42 R C 0.761 176.921 176.300 -0.233 0.000 1.126 42 R CA 0.958 56.873 56.100 -0.309 0.000 0.963 42 R CB -0.216 29.817 30.300 -0.446 0.000 0.858 42 R HN 0.375 nan 8.270 nan 0.000 0.435 43 N N 1.854 120.622 118.700 0.114 0.000 3.050 43 N HA -0.042 4.699 4.740 0.001 0.000 0.289 43 N C -1.412 174.229 175.510 0.219 0.000 1.209 43 N CA 0.183 53.446 53.050 0.355 0.000 1.154 43 N CB -0.263 38.498 38.487 0.457 0.000 1.444 43 N HN 0.084 nan 8.380 nan 0.000 0.529 44 N N 2.713 121.357 118.700 -0.093 0.000 2.699 44 N HA 0.184 4.924 4.740 0.001 0.000 0.271 44 N C -1.929 173.451 175.510 -0.217 0.000 1.216 44 N CA -0.267 52.825 53.050 0.070 0.000 0.844 44 N CB -0.039 38.428 38.487 -0.033 0.000 1.462 44 N HN -0.006 nan 8.380 nan 0.000 0.555 45 F N 1.009 121.119 119.950 0.266 0.000 2.546 45 F HA 0.627 5.154 4.527 -0.001 0.000 0.320 45 F C 1.511 177.430 175.800 0.198 0.000 1.076 45 F CA -0.765 57.357 58.000 0.203 0.000 0.928 45 F CB 1.846 40.989 39.000 0.238 0.000 1.189 45 F HN 0.506 nan 8.300 nan 0.000 0.465 46 A N 1.032 124.041 122.820 0.315 0.000 2.067 46 A HA 0.120 4.441 4.320 0.001 0.000 0.219 46 A C 0.663 178.412 177.584 0.275 0.000 1.158 46 A CA 1.454 53.628 52.037 0.229 0.000 0.661 46 A CB -0.504 18.585 19.000 0.149 0.000 0.801 46 A HN 0.674 nan 8.150 nan 0.000 0.452 47 S N -4.237 111.605 115.700 0.236 0.000 2.570 47 S HA 0.648 5.118 4.470 0.001 0.000 0.270 47 S C 0.620 175.034 174.600 -0.309 0.000 1.149 47 S CA -0.027 58.139 58.200 -0.056 0.000 0.837 47 S CB 1.263 64.426 63.200 -0.062 0.000 1.124 47 S HN 0.963 nan 8.310 nan 0.000 0.465 48 A N 1.615 123.898 122.820 -0.895 0.000 1.902 48 A HA 0.231 4.551 4.320 0.001 0.000 0.217 48 A C 2.325 179.726 177.584 -0.304 0.000 1.181 48 A CA 2.069 53.722 52.037 -0.640 0.000 0.623 48 A CB -1.619 16.990 19.000 -0.651 0.000 0.818 48 A HN 1.629 nan 8.150 nan 0.000 0.443 49 A N 0.058 122.732 122.820 -0.243 0.000 1.908 49 A HA -0.215 4.106 4.320 0.001 0.000 0.218 49 A C 1.768 179.258 177.584 -0.158 0.000 1.181 49 A CA 2.020 53.962 52.037 -0.159 0.000 0.627 49 A CB -0.610 18.324 19.000 -0.109 0.000 0.818 49 A HN 0.466 nan 8.150 nan 0.000 0.445 50 D N -0.060 120.262 120.400 -0.131 0.000 2.117 50 D HA -0.018 4.623 4.640 0.001 0.000 0.198 50 D C 2.245 178.242 176.300 -0.506 0.000 0.982 50 D CA 1.491 55.422 54.000 -0.114 0.000 0.828 50 D CB -0.450 40.430 40.800 0.133 0.000 0.967 50 D HN 0.422 nan 8.370 nan 0.000 0.464 51 A N 0.525 122.921 122.820 -0.705 0.000 1.902 51 A HA -0.111 4.209 4.320 0.001 0.000 0.217 51 A C 2.357 179.565 177.584 -0.626 0.000 1.181 51 A CA 0.934 52.255 52.037 -1.193 0.000 0.623 51 A CB -0.739 18.007 19.000 -0.423 0.000 0.818 51 A HN 0.210 nan 8.150 nan 0.000 0.443 52 L N -0.890 120.131 121.223 -0.336 0.000 2.093 52 L HA -0.131 4.210 4.340 0.001 0.000 0.208 52 L C 3.057 179.771 176.870 -0.261 0.000 1.085 52 L CA 0.881 55.578 54.840 -0.239 0.000 0.755 52 L CB -0.527 41.455 42.059 -0.128 0.000 0.904 52 L HN 0.420 nan 8.230 nan 0.000 0.435 53 A N 0.122 122.808 122.820 -0.224 0.000 1.933 53 A HA -0.156 4.164 4.320 0.001 0.000 0.218 53 A C 2.479 179.972 177.584 -0.151 0.000 1.175 53 A CA 1.836 53.782 52.037 -0.151 0.000 0.628 53 A CB -0.554 18.389 19.000 -0.094 0.000 0.814 53 A HN 0.405 nan 8.150 nan 0.000 0.444 54 A N -2.190 120.510 122.820 -0.201 0.000 1.935 54 A HA 0.041 4.361 4.320 0.001 0.000 0.214 54 A C 1.950 179.403 177.584 -0.219 0.000 1.178 54 A CA 1.592 53.581 52.037 -0.081 0.000 0.640 54 A CB -0.502 18.597 19.000 0.166 0.000 0.825 54 A HN 0.585 nan 8.150 nan 0.000 0.447 55 c N -2.331 116.000 118.600 -0.448 0.000 3.580 55 c HA 0.524 5.095 4.570 0.001 0.000 0.337 55 c C 2.844 176.333 174.090 -1.003 0.000 1.412 55 c CA -0.265 55.622 56.329 -0.737 0.000 1.797 55 c CB -0.241 41.695 42.510 -0.956 0.000 2.470 55 c HN 0.671 nan 8.230 nan 0.000 0.691 56 A N 1.391 123.775 122.820 -0.727 0.000 1.902 56 A HA 0.319 4.640 4.320 0.001 0.000 0.217 56 A C 1.464 178.905 177.584 -0.237 0.000 1.181 56 A CA 1.540 53.318 52.037 -0.432 0.000 0.623 56 A CB -0.715 18.181 19.000 -0.173 0.000 0.818 56 A HN 0.593 nan 8.150 nan 0.000 0.443 57 A N -0.149 122.549 122.820 -0.203 0.000 2.477 57 A HA 0.551 4.871 4.320 0.001 0.000 0.246 57 A C 0.920 178.437 177.584 -0.111 0.000 1.078 57 A CA 0.076 52.041 52.037 -0.120 0.000 0.770 57 A CB -0.389 18.552 19.000 -0.097 0.000 1.011 57 A HN 1.390 nan 8.150 nan 0.000 0.494 58 A N 0.000 122.783 122.820 -0.062 0.000 2.254 58 A HA 0.000 4.321 4.320 0.001 0.000 0.244 58 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 58 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486