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_D DATA FIRST_RESID 1 DATA SEQUENCE RPAFcLEPPY AGPGKARIIR YFYNAAAGAA QAFVYGGARA KRNNFASAAD DATA SEQUENCE ALAAcAA 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 0.000 176.160 176.300 -0.234 0.000 0.893 1 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 1 R CB 0.000 30.203 30.300 -0.161 0.000 0.687 2 P HA 0.094 nan 4.420 nan 0.000 0.267 2 P C 0.393 177.449 177.300 -0.408 0.000 1.201 2 P CA 0.202 63.039 63.100 -0.440 0.000 0.775 2 P CB 0.934 32.095 31.700 -0.899 0.000 0.854 3 A N 2.296 124.986 122.820 -0.216 0.000 1.978 3 A HA -0.192 4.130 4.320 0.003 0.000 0.220 3 A C 1.729 179.289 177.584 -0.041 0.000 1.170 3 A CA 1.668 53.650 52.037 -0.092 0.000 0.636 3 A CB -1.423 17.575 19.000 -0.004 0.000 0.810 3 A HN 0.719 nan 8.150 nan 0.000 0.448 4 F N -0.873 119.114 119.950 0.062 0.000 2.408 4 F HA -0.102 4.426 4.527 0.002 0.000 0.300 4 F C 1.851 177.733 175.800 0.137 0.000 1.090 4 F CA 0.221 58.270 58.000 0.081 0.000 1.427 4 F CB -1.736 37.313 39.000 0.082 0.000 1.070 4 F HN 0.149 nan 8.300 nan 0.000 0.549 5 c N 1.383 119.920 118.600 -0.104 0.000 2.449 5 c HA 0.040 4.612 4.570 0.003 0.000 0.283 5 c C 2.533 176.774 174.090 0.251 0.000 1.453 5 c CA 0.376 56.775 56.329 0.117 0.000 1.779 5 c CB -1.707 40.735 42.510 -0.112 0.000 1.779 5 c HN 0.590 nan 8.230 nan 0.000 0.546 6 L N 0.170 121.483 121.223 0.150 0.000 2.558 6 L HA 0.111 4.453 4.340 0.003 0.000 0.225 6 L C 0.760 177.702 176.870 0.120 0.000 1.128 6 L CA 0.464 55.380 54.840 0.127 0.000 0.868 6 L CB -0.431 41.670 42.059 0.071 0.000 1.006 6 L HN 0.404 nan 8.230 nan 0.000 0.454 7 E N 2.094 122.384 120.200 0.151 0.000 2.354 7 E HA 0.156 4.507 4.350 0.003 0.000 0.269 7 E C -2.071 174.550 176.600 0.036 0.000 1.036 7 E CA -1.917 54.536 56.400 0.088 0.000 0.876 7 E CB 0.498 30.257 29.700 0.097 0.000 1.009 7 E HN -0.020 nan 8.360 nan 0.000 0.416 8 P HA 0.124 nan 4.420 nan 0.000 0.274 8 P C -2.509 174.577 177.300 -0.358 0.000 1.237 8 P CA -1.389 61.583 63.100 -0.214 0.000 0.793 8 P CB -0.158 31.441 31.700 -0.168 0.000 0.977 9 P HA 0.068 nan 4.420 nan 0.000 0.272 9 P C -1.241 175.724 177.300 -0.559 0.000 1.230 9 P CA 0.231 62.718 63.100 -1.021 0.000 0.788 9 P CB 0.279 30.843 31.700 -1.892 0.000 0.949 10 Y N 0.930 120.894 120.300 -0.561 0.000 2.426 10 Y HA 0.481 5.032 4.550 0.002 0.000 0.325 10 Y C 1.078 177.064 175.900 0.142 0.000 0.989 10 Y CA -0.676 57.332 58.100 -0.153 0.000 1.284 10 Y CB 0.936 39.353 38.460 -0.071 0.000 1.104 10 Y HN 0.501 nan 8.280 nan 0.000 0.481 11 A N 4.060 126.777 122.820 -0.171 0.000 1.933 11 A HA 0.325 4.647 4.320 0.003 0.000 0.218 11 A C 1.484 178.949 177.584 -0.199 0.000 1.175 11 A CA 1.435 53.491 52.037 0.032 0.000 0.628 11 A CB -1.234 17.749 19.000 -0.029 0.000 0.814 11 A HN 1.686 nan 8.150 nan 0.000 0.444 12 G N -1.536 106.768 108.800 -0.827 0.000 2.795 12 G HA2 -0.101 3.860 3.960 0.003 0.000 0.664 12 G HA3 -0.101 3.860 3.960 0.003 0.000 0.664 12 G C -1.230 173.503 174.900 -0.278 0.000 1.381 12 G CA -0.096 44.619 45.100 -0.641 0.000 0.853 12 G HN 0.415 nan 8.290 nan 0.000 0.545 13 P HA 0.216 nan 4.420 nan 0.000 0.255 13 P C 1.201 178.445 177.300 -0.094 0.000 1.248 13 P CA 1.183 64.233 63.100 -0.084 0.000 0.807 13 P CB 0.172 31.860 31.700 -0.019 0.000 1.150 14 G N 0.883 109.602 108.800 -0.136 0.000 2.606 14 G HA2 0.064 4.025 3.960 0.003 0.000 0.252 14 G HA3 0.064 4.025 3.960 0.003 0.000 0.252 14 G C 0.668 175.478 174.900 -0.150 0.000 1.206 14 G CA -0.400 44.608 45.100 -0.153 0.000 0.861 14 G HN -0.007 nan 8.290 nan 0.000 0.561 15 K N 0.395 120.720 120.400 -0.124 0.000 2.404 15 K HA 0.205 4.527 4.320 0.003 0.000 0.194 15 K C 1.398 177.931 176.600 -0.112 0.000 1.023 15 K CA 0.086 56.312 56.287 -0.101 0.000 1.094 15 K CB 0.466 32.922 32.500 -0.072 0.000 0.841 15 K HN 0.511 nan 8.250 nan 0.000 0.523 16 A N 1.664 124.391 122.820 -0.155 0.000 2.386 16 A HA 0.170 4.492 4.320 0.003 0.000 0.246 16 A C -0.010 177.492 177.584 -0.138 0.000 1.089 16 A CA 0.035 51.985 52.037 -0.146 0.000 0.790 16 A CB 0.229 19.119 19.000 -0.183 0.000 1.042 16 A HN 0.266 nan 8.150 nan 0.000 0.497 17 R N 0.480 120.920 120.500 -0.100 0.000 2.651 17 R HA 0.360 4.701 4.340 0.003 0.000 0.282 17 R C -1.426 174.832 176.300 -0.070 0.000 1.565 17 R CA 0.100 56.152 56.100 -0.080 0.000 1.661 17 R CB 0.450 30.717 30.300 -0.056 0.000 1.189 17 R HN 0.624 nan 8.270 nan 0.000 0.621 18 I N 2.313 122.833 120.570 -0.083 0.000 2.336 18 I HA 0.308 4.480 4.170 0.003 0.000 0.292 18 I C 0.364 176.424 176.117 -0.096 0.000 0.991 18 I CA -0.752 60.519 61.300 -0.049 0.000 1.227 18 I CB 1.584 39.593 38.000 0.015 0.000 1.366 18 I HN 0.227 nan 8.210 nan 0.000 0.466 19 I N 6.931 127.444 120.570 -0.095 0.000 2.452 19 I HA 0.226 4.397 4.170 0.003 0.000 0.287 19 I C 0.364 176.347 176.117 -0.222 0.000 1.079 19 I CA -0.067 61.122 61.300 -0.185 0.000 1.387 19 I CB 0.073 38.008 38.000 -0.109 0.000 1.404 19 I HN 0.507 nan 8.210 nan 0.000 0.522 20 R N 5.078 125.277 120.500 -0.501 0.000 2.912 20 R HA 0.575 4.917 4.340 0.003 0.000 0.262 20 R C -1.484 174.551 176.300 -0.441 0.000 1.057 20 R CA -1.113 54.741 56.100 -0.410 0.000 0.981 20 R CB 1.860 31.774 30.300 -0.643 0.000 1.201 20 R HN 0.328 nan 8.270 nan 0.000 0.484 21 Y N 0.354 120.776 120.300 0.203 0.000 2.446 21 Y HA 0.478 5.029 4.550 0.001 0.000 0.345 21 Y C -0.019 176.305 175.900 0.707 0.000 0.984 21 Y CA -0.887 57.461 58.100 0.413 0.000 1.058 21 Y CB 1.582 40.183 38.460 0.234 0.000 1.220 21 Y HN 0.481 nan 8.280 nan 0.000 0.455 22 F N 0.265 120.583 119.950 0.613 0.000 2.561 22 F HA 0.602 5.130 4.527 0.002 0.000 0.321 22 F C -1.417 174.624 175.800 0.400 0.000 1.065 22 F CA -1.833 56.456 58.000 0.482 0.000 0.934 22 F CB 1.006 40.116 39.000 0.185 0.000 1.215 22 F HN 0.464 nan 8.300 nan 0.000 0.471 23 Y N 3.186 123.646 120.300 0.266 0.000 2.359 23 Y HA 0.266 4.818 4.550 0.004 0.000 0.334 23 Y C -0.169 175.796 175.900 0.109 0.000 1.058 23 Y CA -0.339 57.801 58.100 0.066 0.000 1.244 23 Y CB 0.500 39.020 38.460 0.102 0.000 1.187 23 Y HN 0.789 nan 8.280 nan 0.000 0.510 24 N N 5.208 123.555 118.700 -0.588 0.000 2.500 24 N HA 0.197 4.939 4.740 0.003 0.000 0.236 24 N C 0.201 175.302 175.510 -0.682 0.000 1.022 24 N CA 0.348 53.183 53.050 -0.359 0.000 0.935 24 N CB 1.272 39.600 38.487 -0.265 0.000 1.147 24 N HN 0.889 nan 8.380 nan 0.000 0.512 25 A N 3.760 126.354 122.820 -0.378 0.000 1.969 25 A HA 0.009 4.330 4.320 0.003 0.000 0.218 25 A C 2.034 179.546 177.584 -0.120 0.000 1.169 25 A CA 1.551 53.465 52.037 -0.204 0.000 0.635 25 A CB -0.592 18.481 19.000 0.121 0.000 0.810 25 A HN 0.711 nan 8.150 nan 0.000 0.445 26 A N -0.330 122.437 122.820 -0.087 0.000 1.933 26 A HA 0.207 4.529 4.320 0.003 0.000 0.218 26 A C 2.293 179.837 177.584 -0.067 0.000 1.175 26 A CA 1.929 53.938 52.037 -0.046 0.000 0.628 26 A CB -0.635 18.353 19.000 -0.021 0.000 0.814 26 A HN 1.048 nan 8.150 nan 0.000 0.444 27 A N -2.088 120.661 122.820 -0.119 0.000 2.220 27 A HA 0.439 4.761 4.320 0.003 0.000 0.211 27 A C 1.709 179.215 177.584 -0.131 0.000 1.176 27 A CA 1.109 53.081 52.037 -0.108 0.000 0.834 27 A CB -0.717 18.219 19.000 -0.108 0.000 0.868 27 A HN 1.880 nan 8.150 nan 0.000 0.488 28 G N -1.240 107.423 108.800 -0.227 0.000 2.273 28 G HA2 0.150 4.111 3.960 0.003 0.000 0.280 28 G HA3 0.150 4.111 3.960 0.003 0.000 0.280 28 G C 0.227 175.049 174.900 -0.130 0.000 1.047 28 G CA 0.628 45.644 45.100 -0.140 0.000 0.869 28 G HN 1.649 nan 8.290 nan 0.000 0.502 29 A N -1.155 121.471 122.820 -0.324 0.000 2.485 29 A HA 1.084 5.405 4.320 0.003 0.000 0.292 29 A C 0.084 177.529 177.584 -0.232 0.000 1.147 29 A CA 0.168 52.096 52.037 -0.181 0.000 0.750 29 A CB 1.605 20.520 19.000 -0.142 0.000 1.331 29 A HN 2.074 nan 8.150 nan 0.000 0.419 30 A N 0.435 123.188 122.820 -0.113 0.000 2.288 30 A HA 0.691 5.013 4.320 0.003 0.000 0.320 30 A C -0.413 177.126 177.584 -0.075 0.000 1.217 30 A CA -0.364 51.622 52.037 -0.086 0.000 0.840 30 A CB 0.584 19.590 19.000 0.011 0.000 1.179 30 A HN 0.781 nan 8.150 nan 0.000 0.504 31 Q N 0.445 120.076 119.800 -0.282 0.000 2.451 31 Q HA 0.685 5.026 4.340 0.003 0.000 0.281 31 Q C -0.480 175.522 176.000 0.004 0.000 1.099 31 Q CA -0.905 54.799 55.803 -0.166 0.000 0.806 31 Q CB 2.533 31.078 28.738 -0.320 0.000 1.419 31 Q HN 0.924 nan 8.270 nan 0.000 0.427 32 A N 1.302 124.142 122.820 0.032 0.000 2.293 32 A HA 0.854 5.176 4.320 0.003 0.000 0.302 32 A C -0.877 176.856 177.584 0.248 0.000 1.119 32 A CA -0.247 51.653 52.037 -0.228 0.000 0.823 32 A CB 0.257 19.010 19.000 -0.411 0.000 1.097 32 A HN 0.622 nan 8.150 nan 0.000 0.491 33 F N -0.949 118.974 119.950 -0.046 0.000 2.686 33 F HA 0.659 5.187 4.527 0.002 0.000 0.311 33 F C -1.225 174.567 175.800 -0.012 0.000 1.128 33 F CA -1.274 56.736 58.000 0.017 0.000 0.946 33 F CB 1.223 40.250 39.000 0.045 0.000 1.336 33 F HN 0.274 nan 8.300 nan 0.000 0.457 34 V N 3.040 122.981 119.914 0.044 0.000 2.348 34 V HA 0.174 4.296 4.120 0.003 0.000 0.270 34 V C -0.922 175.174 176.094 0.002 0.000 1.037 34 V CA -0.489 61.772 62.300 -0.064 0.000 0.872 34 V CB 0.316 32.133 31.823 -0.011 0.000 1.002 34 V HN 0.705 nan 8.190 nan 0.000 0.464 35 Y N 3.708 123.824 120.300 -0.307 0.000 2.308 35 Y HA 0.581 5.132 4.550 0.002 0.000 0.329 35 Y C 1.223 177.065 175.900 -0.097 0.000 1.111 35 Y CA -0.848 57.153 58.100 -0.165 0.000 1.179 35 Y CB 1.798 40.090 38.460 -0.281 0.000 1.201 35 Y HN 0.588 nan 8.280 nan 0.000 0.483 36 G N 2.238 110.712 108.800 -0.544 0.000 2.920 36 G HA2 0.305 4.267 3.960 0.003 0.000 0.208 36 G HA3 0.305 4.267 3.960 0.003 0.000 0.208 36 G C 1.064 175.547 174.900 -0.696 0.000 1.159 36 G CA 0.258 45.060 45.100 -0.496 0.000 0.784 36 G HN 1.597 nan 8.290 nan 0.000 0.535 37 G N -1.622 106.300 108.800 -1.463 0.000 2.195 37 G HA2 0.163 4.125 3.960 0.003 0.000 0.246 37 G HA3 0.163 4.125 3.960 0.003 0.000 0.246 37 G C 0.320 174.972 174.900 -0.414 0.000 0.984 37 G CA 0.298 44.902 45.100 -0.828 0.000 0.633 37 G HN 1.498 nan 8.290 nan 0.000 0.525 38 A N -1.178 121.427 122.820 -0.359 0.000 2.386 38 A HA 1.019 5.341 4.320 0.003 0.000 0.311 38 A C 1.043 178.756 177.584 0.216 0.000 1.068 38 A CA 1.232 53.269 52.037 0.000 0.000 0.743 38 A CB 1.230 20.213 19.000 -0.027 0.000 1.258 38 A HN 2.385 nan 8.150 nan 0.000 0.429 39 R N -0.403 120.241 120.500 0.240 0.000 3.531 39 R HA 0.122 4.464 4.340 0.003 0.000 0.280 39 R C 0.796 177.318 176.300 0.371 0.000 1.130 39 R CA 1.686 57.942 56.100 0.260 0.000 0.757 39 R CB -2.806 27.658 30.300 0.273 0.000 1.218 39 R HN 2.710 nan 8.270 nan 0.000 0.454 40 A N 0.650 123.683 122.820 0.355 0.000 2.587 40 A HA 0.410 4.732 4.320 0.003 0.000 0.235 40 A C 0.781 178.392 177.584 0.044 0.000 1.044 40 A CA 0.986 53.102 52.037 0.132 0.000 0.754 40 A CB 0.296 19.181 19.000 -0.191 0.000 0.968 40 A HN 0.768 nan 8.150 nan 0.000 0.509 41 K N 0.919 121.337 120.400 0.030 0.000 2.209 41 K HA 0.323 4.645 4.320 0.003 0.000 0.238 41 K C 1.085 177.582 176.600 -0.173 0.000 1.028 41 K CA -0.856 55.377 56.287 -0.090 0.000 0.935 41 K CB 0.662 33.095 32.500 -0.111 0.000 1.162 41 K HN 0.657 nan 8.250 nan 0.000 0.485 42 R N 0.595 120.970 120.500 -0.209 0.000 2.148 42 R HA -0.061 4.281 4.340 0.003 0.000 0.223 42 R C 0.616 176.644 176.300 -0.453 0.000 1.088 42 R CA 0.638 56.469 56.100 -0.448 0.000 0.985 42 R CB -0.224 29.723 30.300 -0.589 0.000 0.880 42 R HN 0.413 nan 8.270 nan 0.000 0.451 43 N N 2.142 120.812 118.700 -0.050 0.000 3.245 43 N HA -0.036 4.706 4.740 0.003 0.000 0.296 43 N C -1.332 174.287 175.510 0.182 0.000 1.254 43 N CA 0.116 53.328 53.050 0.270 0.000 1.190 43 N CB -0.350 38.388 38.487 0.419 0.000 1.460 43 N HN 0.074 nan 8.380 nan 0.000 0.538 44 N N 2.404 120.958 118.700 -0.244 0.000 2.616 44 N HA 0.195 4.937 4.740 0.003 0.000 0.281 44 N C -1.934 173.204 175.510 -0.620 0.000 1.145 44 N CA -0.218 52.765 53.050 -0.111 0.000 0.919 44 N CB 0.163 38.553 38.487 -0.161 0.000 1.509 44 N HN -0.027 nan 8.380 nan 0.000 0.537 45 F N 0.945 121.009 119.950 0.189 0.000 2.576 45 F HA 0.612 5.140 4.527 0.002 0.000 0.313 45 F C 1.359 177.250 175.800 0.151 0.000 1.078 45 F CA -0.813 57.270 58.000 0.139 0.000 0.921 45 F CB 1.894 40.996 39.000 0.169 0.000 1.232 45 F HN 0.519 nan 8.300 nan 0.000 0.459 46 A N 0.866 123.844 122.820 0.264 0.000 2.121 46 A HA 0.179 4.501 4.320 0.003 0.000 0.218 46 A C 0.644 178.368 177.584 0.233 0.000 1.154 46 A CA 1.318 53.473 52.037 0.196 0.000 0.679 46 A CB -0.527 18.546 19.000 0.122 0.000 0.795 46 A HN 0.667 nan 8.150 nan 0.000 0.458 47 S N -4.032 111.784 115.700 0.193 0.000 2.579 47 S HA 0.656 5.127 4.470 0.003 0.000 0.272 47 S C 0.650 175.068 174.600 -0.303 0.000 1.141 47 S CA -0.036 58.103 58.200 -0.101 0.000 0.843 47 S CB 1.294 64.442 63.200 -0.087 0.000 1.122 47 S HN 0.892 nan 8.310 nan 0.000 0.468 48 A N 1.490 123.815 122.820 -0.825 0.000 1.902 48 A HA 0.269 4.590 4.320 0.003 0.000 0.217 48 A C 2.295 179.737 177.584 -0.237 0.000 1.181 48 A CA 1.916 53.623 52.037 -0.551 0.000 0.623 48 A CB -1.575 17.070 19.000 -0.593 0.000 0.818 48 A HN 1.593 nan 8.150 nan 0.000 0.443 49 A N -0.005 122.690 122.820 -0.207 0.000 1.933 49 A HA -0.168 4.153 4.320 0.003 0.000 0.218 49 A C 1.726 179.226 177.584 -0.140 0.000 1.175 49 A CA 1.912 53.867 52.037 -0.136 0.000 0.628 49 A CB -0.550 18.388 19.000 -0.104 0.000 0.814 49 A HN 0.453 nan 8.150 nan 0.000 0.444 50 D N 0.121 120.448 120.400 -0.122 0.000 2.117 50 D HA -0.033 4.609 4.640 0.003 0.000 0.197 50 D C 2.236 178.244 176.300 -0.486 0.000 0.987 50 D CA 1.530 55.445 54.000 -0.143 0.000 0.829 50 D CB -0.419 40.423 40.800 0.069 0.000 0.961 50 D HN 0.417 nan 8.370 nan 0.000 0.460 51 A N 0.446 122.974 122.820 -0.486 0.000 1.902 51 A HA -0.107 4.214 4.320 0.003 0.000 0.217 51 A C 2.352 179.682 177.584 -0.423 0.000 1.181 51 A CA 0.907 52.502 52.037 -0.738 0.000 0.623 51 A CB -0.758 18.212 19.000 -0.050 0.000 0.818 51 A HN 0.204 nan 8.150 nan 0.000 0.443 52 L N -0.784 120.313 121.223 -0.211 0.000 2.046 52 L HA -0.181 4.161 4.340 0.003 0.000 0.208 52 L C 3.106 179.838 176.870 -0.230 0.000 1.077 52 L CA 1.064 55.817 54.840 -0.145 0.000 0.747 52 L CB -0.567 41.455 42.059 -0.062 0.000 0.896 52 L HN 0.429 nan 8.230 nan 0.000 0.432 53 A N 0.097 122.786 122.820 -0.218 0.000 1.877 53 A HA -0.180 4.142 4.320 0.003 0.000 0.216 53 A C 2.521 179.982 177.584 -0.206 0.000 1.186 53 A CA 1.793 53.723 52.037 -0.177 0.000 0.620 53 A CB -0.786 18.136 19.000 -0.129 0.000 0.822 53 A HN 0.394 nan 8.150 nan 0.000 0.443 54 A N -1.584 121.061 122.820 -0.292 0.000 1.972 54 A HA -0.115 4.206 4.320 0.003 0.000 0.219 54 A C 1.764 179.226 177.584 -0.204 0.000 1.169 54 A CA 1.555 53.494 52.037 -0.163 0.000 0.635 54 A CB -0.867 18.039 19.000 -0.156 0.000 0.810 54 A HN 0.593 nan 8.150 nan 0.000 0.446 55 c N -0.935 117.419 118.600 -0.409 0.000 2.492 55 c HA 0.600 5.171 4.570 0.003 0.000 0.317 55 c C 1.526 175.292 174.090 -0.541 0.000 1.347 55 c CA -0.365 55.586 56.329 -0.630 0.000 1.759 55 c CB -1.689 40.105 42.510 -1.194 0.000 2.127 55 c HN 1.067 nan 8.230 nan 0.000 0.579 56 A N 0.111 122.741 122.820 -0.317 0.000 2.783 56 A HA 0.032 4.354 4.320 0.003 0.000 0.292 56 A C 0.566 178.048 177.584 -0.170 0.000 1.495 56 A CA 1.009 52.925 52.037 -0.202 0.000 0.787 56 A CB -1.643 17.258 19.000 -0.166 0.000 1.017 56 A HN 1.083 nan 8.150 nan 0.000 0.516 57 A N 0.000 122.713 122.820 -0.179 0.000 2.254 57 A HA 0.000 4.322 4.320 0.003 0.000 0.244 57 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 57 A CB 0.000 19.006 19.000 0.011 0.000 0.831 57 A HN 0.000 nan 8.150 nan 0.000 0.486