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 1p2j_1_I DATA FIRST_RESID 3 DATA SEQUENCE DFcLEPPYTG PcLARIIRYF YNAKAGLcQT FVYGGcRAKR NNFKSAEDcL DATA SEQUENCE RTcGGA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.285 176.300 -0.025 0.000 2.045 3 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 3 D CB 0.000 40.740 40.800 -0.101 0.000 0.688 4 F N 1.182 121.157 119.950 0.042 0.000 2.333 4 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 4 F C 1.804 177.665 175.800 0.101 0.000 1.083 4 F CA 0.354 58.383 58.000 0.049 0.000 1.395 4 F CB -1.000 38.019 39.000 0.032 0.000 1.056 4 F HN 0.312 nan 8.300 nan 0.000 0.529 5 c N 1.308 119.818 118.600 -0.150 0.000 2.437 5 c HA 0.053 4.623 4.570 -0.000 0.000 0.283 5 c C 2.488 176.720 174.090 0.237 0.000 1.424 5 c CA 0.439 56.820 56.329 0.087 0.000 1.782 5 c CB -1.599 40.828 42.510 -0.140 0.000 1.833 5 c HN 0.583 nan 8.230 nan 0.000 0.532 6 L N 0.188 121.496 121.223 0.140 0.000 2.607 6 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 6 L C 0.695 177.638 176.870 0.120 0.000 1.123 6 L CA 0.177 55.100 54.840 0.138 0.000 0.890 6 L CB -0.302 41.805 42.059 0.080 0.000 1.103 6 L HN 0.195 nan 8.230 nan 0.000 0.468 7 E N 1.875 122.155 120.200 0.135 0.000 2.331 7 E HA 0.233 4.583 4.350 -0.000 0.000 0.272 7 E C -2.261 174.373 176.600 0.056 0.000 1.036 7 E CA -2.146 54.305 56.400 0.085 0.000 0.864 7 E CB 0.766 30.515 29.700 0.082 0.000 1.035 7 E HN -0.132 nan 8.360 nan 0.000 0.408 8 P HA 0.134 nan 4.420 nan 0.000 0.269 8 P C -2.504 174.643 177.300 -0.255 0.000 1.215 8 P CA -1.151 61.877 63.100 -0.120 0.000 0.780 8 P CB -0.278 31.363 31.700 -0.099 0.000 0.898 9 P HA 0.046 nan 4.420 nan 0.000 0.271 9 P C -1.239 175.791 177.300 -0.449 0.000 1.216 9 P CA 0.265 62.793 63.100 -0.952 0.000 0.776 9 P CB 0.307 30.752 31.700 -2.092 0.000 0.881 10 Y N 1.473 121.556 120.300 -0.361 0.000 2.388 10 Y HA 0.194 4.744 4.550 -0.000 0.000 0.328 10 Y C 1.331 177.386 175.900 0.258 0.000 0.963 10 Y CA -0.160 57.920 58.100 -0.033 0.000 1.240 10 Y CB 1.157 39.613 38.460 -0.008 0.000 1.118 10 Y HN 0.266 nan 8.280 nan 0.000 0.484 11 T N 3.891 118.360 114.554 -0.141 0.000 2.777 11 T HA 0.166 4.516 4.350 -0.000 0.000 0.266 11 T C 0.803 175.314 174.700 -0.314 0.000 1.040 11 T CA 1.394 63.471 62.100 -0.039 0.000 1.141 11 T CB -0.666 68.164 68.868 -0.065 0.000 0.868 11 T HN 1.123 nan 8.240 nan 0.000 0.444 12 G N 1.446 109.676 108.800 -0.951 0.000 2.795 12 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.664 12 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.664 12 G C -2.080 172.635 174.900 -0.308 0.000 1.381 12 G CA -0.305 44.364 45.100 -0.717 0.000 0.853 12 G HN 0.189 nan 8.290 nan 0.000 0.545 13 P HA 0.191 nan 4.420 nan 0.000 0.235 13 P C 1.043 178.281 177.300 -0.104 0.000 1.177 13 P CA 0.617 63.662 63.100 -0.091 0.000 0.785 13 P CB 0.120 31.807 31.700 -0.021 0.000 0.885 14 c N 0.169 118.684 118.600 -0.141 0.000 2.580 14 c HA 0.241 4.811 4.570 -0.000 0.000 0.371 14 c C 1.815 175.806 174.090 -0.166 0.000 1.308 14 c CA -0.211 56.030 56.329 -0.147 0.000 2.428 14 c CB -0.388 42.017 42.510 -0.175 0.000 2.529 14 c HN 0.133 nan 8.230 nan 0.000 0.657 15 L N 1.744 122.886 121.223 -0.135 0.000 3.017 15 L HA 0.294 4.634 4.340 -0.000 0.000 0.255 15 L C 1.034 177.834 176.870 -0.117 0.000 1.247 15 L CA 0.051 54.822 54.840 -0.114 0.000 1.038 15 L CB -0.833 41.179 42.059 -0.079 0.000 1.380 15 L HN 0.763 nan 8.230 nan 0.000 0.548 16 A N 0.327 123.052 122.820 -0.159 0.000 2.280 16 A HA 0.513 4.833 4.320 -0.000 0.000 0.268 16 A C 0.391 177.894 177.584 -0.136 0.000 1.111 16 A CA -0.286 51.666 52.037 -0.142 0.000 0.814 16 A CB 0.502 19.401 19.000 -0.168 0.000 1.093 16 A HN 0.233 nan 8.150 nan 0.000 0.498 17 R N 1.013 121.451 120.500 -0.104 0.000 2.564 17 R HA 0.414 4.754 4.340 -0.000 0.000 0.282 17 R C -1.689 174.560 176.300 -0.085 0.000 1.573 17 R CA -0.074 55.972 56.100 -0.091 0.000 1.588 17 R CB -0.360 29.901 30.300 -0.065 0.000 1.154 17 R HN 0.670 nan 8.270 nan 0.000 0.606 18 I N 4.499 125.008 120.570 -0.101 0.000 2.354 18 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 18 I C 0.536 176.588 176.117 -0.109 0.000 0.989 18 I CA -0.800 60.461 61.300 -0.065 0.000 1.188 18 I CB 1.946 39.942 38.000 -0.008 0.000 1.342 18 I HN 0.255 nan 8.210 nan 0.000 0.457 19 I N 6.922 127.429 120.570 -0.105 0.000 2.396 19 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 19 I C 0.331 176.328 176.117 -0.201 0.000 1.056 19 I CA -0.191 61.002 61.300 -0.179 0.000 1.365 19 I CB 0.135 38.056 38.000 -0.131 0.000 1.407 19 I HN 0.487 nan 8.210 nan 0.000 0.509 20 R N 4.799 125.068 120.500 -0.386 0.000 2.930 20 R HA 0.543 4.883 4.340 -0.000 0.000 0.257 20 R C -1.388 174.859 176.300 -0.088 0.000 1.107 20 R CA -1.122 54.846 56.100 -0.220 0.000 0.999 20 R CB 1.725 31.809 30.300 -0.360 0.000 1.209 20 R HN 0.315 nan 8.270 nan 0.000 0.486 21 Y N 0.507 121.016 120.300 0.348 0.000 2.420 21 Y HA 0.462 5.012 4.550 -0.000 0.000 0.334 21 Y C 0.156 176.534 175.900 0.796 0.000 1.094 21 Y CA -0.641 57.761 58.100 0.502 0.000 1.126 21 Y CB 1.288 39.943 38.460 0.325 0.000 1.217 21 Y HN 0.464 nan 8.280 nan 0.000 0.462 22 F N 0.273 120.590 119.950 0.611 0.000 2.588 22 F HA 0.547 5.074 4.527 -0.000 0.000 0.314 22 F C -1.632 174.391 175.800 0.372 0.000 1.069 22 F CA -1.883 56.382 58.000 0.442 0.000 0.931 22 F CB 0.999 40.011 39.000 0.021 0.000 1.260 22 F HN 0.444 nan 8.300 nan 0.000 0.465 23 Y N 3.271 123.694 120.300 0.206 0.000 2.436 23 Y HA 0.271 4.820 4.550 -0.000 0.000 0.336 23 Y C -0.183 175.676 175.900 -0.068 0.000 1.049 23 Y CA -0.159 57.926 58.100 -0.024 0.000 1.294 23 Y CB 0.418 38.916 38.460 0.064 0.000 1.179 23 Y HN 0.769 nan 8.280 nan 0.000 0.520 24 N N 5.189 123.363 118.700 -0.877 0.000 2.589 24 N HA 0.214 4.954 4.740 -0.000 0.000 0.232 24 N C 0.297 175.388 175.510 -0.699 0.000 1.015 24 N CA 0.337 53.059 53.050 -0.547 0.000 0.931 24 N CB 1.158 39.373 38.487 -0.453 0.000 1.150 24 N HN 0.871 nan 8.380 nan 0.000 0.512 25 A N 4.073 126.632 122.820 -0.435 0.000 1.969 25 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 25 A C 2.061 179.576 177.584 -0.115 0.000 1.169 25 A CA 1.168 53.077 52.037 -0.214 0.000 0.635 25 A CB -0.283 18.765 19.000 0.080 0.000 0.810 25 A HN 0.713 nan 8.150 nan 0.000 0.445 26 K N -0.356 119.993 120.400 -0.084 0.000 2.057 26 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 26 K C 1.902 178.462 176.600 -0.067 0.000 1.049 26 K CA 1.310 57.570 56.287 -0.045 0.000 0.931 26 K CB -0.243 32.247 32.500 -0.017 0.000 0.714 26 K HN 0.395 nan 8.250 nan 0.000 0.440 27 A N -0.145 122.605 122.820 -0.118 0.000 2.132 27 A HA 0.204 4.524 4.320 -0.000 0.000 0.213 27 A C 1.222 178.730 177.584 -0.127 0.000 1.154 27 A CA 0.767 52.737 52.037 -0.111 0.000 0.753 27 A CB -0.168 18.758 19.000 -0.123 0.000 0.826 27 A HN 0.501 nan 8.150 nan 0.000 0.469 28 G N -0.847 107.839 108.800 -0.191 0.000 2.273 28 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 28 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 28 G C -0.176 174.654 174.900 -0.117 0.000 1.047 28 G CA 0.695 45.728 45.100 -0.112 0.000 0.869 28 G HN 0.545 nan 8.290 nan 0.000 0.502 29 L N -0.975 120.074 121.223 -0.290 0.000 2.422 29 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 29 L C 0.354 177.073 176.870 -0.251 0.000 0.984 29 L CA -1.154 53.579 54.840 -0.179 0.000 0.819 29 L CB 2.290 44.260 42.059 -0.149 0.000 1.330 29 L HN 0.180 nan 8.230 nan 0.000 0.410 30 c N 2.375 120.940 118.600 -0.059 0.000 2.576 30 c HA 0.360 4.930 4.570 -0.000 0.000 0.401 30 c C 0.251 174.337 174.090 -0.006 0.000 1.314 30 c CA -0.434 55.883 56.329 -0.019 0.000 1.855 30 c CB 0.135 42.693 42.510 0.079 0.000 2.537 30 c HN 0.619 nan 8.230 nan 0.000 0.578 31 Q N 1.079 120.759 119.800 -0.200 0.000 2.458 31 Q HA 0.529 4.869 4.340 -0.000 0.000 0.282 31 Q C -0.231 175.764 176.000 -0.007 0.000 1.106 31 Q CA -0.396 55.305 55.803 -0.170 0.000 0.814 31 Q CB 2.397 30.897 28.738 -0.396 0.000 1.425 31 Q HN 0.802 nan 8.270 nan 0.000 0.437 32 T N -1.180 113.384 114.554 0.017 0.000 2.922 32 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 32 T C -0.290 174.644 174.700 0.390 0.000 1.005 32 T CA -0.485 61.598 62.100 -0.029 0.000 1.061 32 T CB 0.414 69.135 68.868 -0.246 0.000 1.007 32 T HN 0.517 nan 8.240 nan 0.000 0.502 33 F N -1.240 118.767 119.950 0.096 0.000 2.711 33 F HA 0.707 5.234 4.527 -0.000 0.000 0.313 33 F C -1.727 174.092 175.800 0.032 0.000 1.141 33 F CA -1.733 56.311 58.000 0.074 0.000 0.941 33 F CB 0.923 39.928 39.000 0.007 0.000 1.349 33 F HN 0.426 nan 8.300 nan 0.000 0.464 34 V N 2.815 122.704 119.914 -0.042 0.000 2.385 34 V HA 0.185 4.305 4.120 -0.000 0.000 0.269 34 V C -1.027 174.969 176.094 -0.164 0.000 1.043 34 V CA -0.379 61.829 62.300 -0.154 0.000 0.906 34 V CB 0.590 32.390 31.823 -0.038 0.000 0.995 34 V HN 0.686 nan 8.190 nan 0.000 0.467 35 Y N 3.725 123.748 120.300 -0.463 0.000 2.342 35 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 35 Y C 1.120 176.927 175.900 -0.155 0.000 1.067 35 Y CA -1.021 56.910 58.100 -0.281 0.000 1.128 35 Y CB 1.949 40.205 38.460 -0.341 0.000 1.200 35 Y HN 0.588 nan 8.280 nan 0.000 0.464 36 G N 1.980 110.452 108.800 -0.547 0.000 2.813 36 G HA2 0.314 4.274 3.960 -0.000 0.000 0.209 36 G HA3 0.314 4.274 3.960 -0.000 0.000 0.209 36 G C 0.988 175.466 174.900 -0.703 0.000 1.150 36 G CA 0.350 45.150 45.100 -0.500 0.000 0.785 36 G HN 1.611 nan 8.290 nan 0.000 0.535 37 G N -1.637 106.301 108.800 -1.437 0.000 2.231 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.206 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.206 37 G C 0.389 175.004 174.900 -0.474 0.000 0.996 37 G CA 0.376 44.978 45.100 -0.831 0.000 0.645 37 G HN 1.487 nan 8.290 nan 0.000 0.498 38 c N -1.842 116.518 118.600 -0.400 0.000 3.090 38 c HA 0.899 5.469 4.570 -0.000 0.000 0.305 38 c C 0.760 174.980 174.090 0.216 0.000 1.292 38 c CA -0.256 56.084 56.329 0.019 0.000 1.482 38 c CB 1.998 44.498 42.510 -0.017 0.000 1.897 38 c HN 1.095 nan 8.230 nan 0.000 0.469 39 R N -0.630 120.017 120.500 0.246 0.000 3.656 39 R HA -0.133 4.207 4.340 -0.000 0.000 0.297 39 R C 0.385 176.910 176.300 0.374 0.000 1.166 39 R CA 1.122 57.380 56.100 0.263 0.000 0.799 39 R CB -2.555 27.912 30.300 0.279 0.000 1.285 39 R HN 1.831 nan 8.270 nan 0.000 0.477 40 A N 1.387 124.421 122.820 0.357 0.000 2.587 40 A HA 0.133 4.453 4.320 -0.000 0.000 0.233 40 A C 0.928 178.544 177.584 0.053 0.000 1.049 40 A CA 0.612 52.742 52.037 0.156 0.000 0.754 40 A CB 0.377 19.253 19.000 -0.207 0.000 0.977 40 A HN 0.274 nan 8.150 nan 0.000 0.509 41 K N 1.055 121.481 120.400 0.044 0.000 2.362 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.245 41 K C 0.911 177.391 176.600 -0.200 0.000 1.040 41 K CA -0.663 55.563 56.287 -0.102 0.000 0.961 41 K CB 0.625 33.059 32.500 -0.111 0.000 1.252 41 K HN 0.676 nan 8.250 nan 0.000 0.503 42 R N 0.464 120.786 120.500 -0.297 0.000 2.240 42 R HA -0.020 4.320 4.340 -0.000 0.000 0.203 42 R C 0.596 176.656 176.300 -0.400 0.000 1.011 42 R CA 0.254 56.024 56.100 -0.551 0.000 1.007 42 R CB -0.090 29.487 30.300 -1.205 0.000 0.911 42 R HN 0.371 nan 8.270 nan 0.000 0.468 43 N N 2.103 120.784 118.700 -0.032 0.000 3.178 43 N HA -0.039 4.701 4.740 -0.000 0.000 0.300 43 N C -1.385 174.147 175.510 0.036 0.000 1.242 43 N CA 0.129 53.293 53.050 0.191 0.000 1.192 43 N CB -0.258 38.440 38.487 0.352 0.000 1.463 43 N HN 0.061 nan 8.380 nan 0.000 0.539 44 N N 2.312 120.744 118.700 -0.445 0.000 2.697 44 N HA 0.186 4.926 4.740 -0.000 0.000 0.271 44 N C -1.970 173.215 175.510 -0.542 0.000 1.149 44 N CA -0.238 52.718 53.050 -0.156 0.000 0.939 44 N CB 0.064 38.465 38.487 -0.144 0.000 1.534 44 N HN -0.019 nan 8.380 nan 0.000 0.556 45 F N 1.379 121.485 119.950 0.259 0.000 2.588 45 F HA 0.487 5.014 4.527 -0.000 0.000 0.314 45 F C 1.565 177.495 175.800 0.216 0.000 1.069 45 F CA -0.772 57.346 58.000 0.195 0.000 0.931 45 F CB 2.230 41.351 39.000 0.202 0.000 1.260 45 F HN 0.224 nan 8.300 nan 0.000 0.465 46 K N 0.248 120.841 120.400 0.322 0.000 2.400 46 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 46 K C -0.070 176.681 176.600 0.252 0.000 1.033 46 K CA 0.430 56.861 56.287 0.240 0.000 1.021 46 K CB 0.268 32.852 32.500 0.141 0.000 0.808 46 K HN 0.629 nan 8.250 nan 0.000 0.505 47 S N -2.087 113.707 115.700 0.157 0.000 2.607 47 S HA 0.525 4.995 4.470 -0.000 0.000 0.273 47 S C 0.499 174.749 174.600 -0.583 0.000 1.148 47 S CA -0.615 57.486 58.200 -0.164 0.000 0.833 47 S CB 1.753 64.892 63.200 -0.102 0.000 1.130 47 S HN -0.034 nan 8.310 nan 0.000 0.470 48 A N 0.806 122.977 122.820 -1.082 0.000 1.969 48 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 48 A C 1.752 179.099 177.584 -0.396 0.000 1.169 48 A CA 1.780 53.297 52.037 -0.868 0.000 0.635 48 A CB -1.085 17.515 19.000 -0.667 0.000 0.810 48 A HN 0.873 nan 8.150 nan 0.000 0.445 49 E N 0.512 120.539 120.200 -0.288 0.000 2.077 49 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 49 E C 1.485 177.970 176.600 -0.191 0.000 0.989 49 E CA 1.347 57.635 56.400 -0.187 0.000 0.800 49 E CB -0.217 29.409 29.700 -0.123 0.000 0.746 49 E HN 0.538 nan 8.360 nan 0.000 0.452 50 D N -0.382 119.916 120.400 -0.170 0.000 2.117 50 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 50 D C 1.958 177.957 176.300 -0.502 0.000 0.987 50 D CA 0.866 54.779 54.000 -0.146 0.000 0.829 50 D CB -0.587 40.261 40.800 0.080 0.000 0.961 50 D HN 0.240 nan 8.370 nan 0.000 0.460 51 c N 0.310 118.480 118.600 -0.716 0.000 2.432 51 c HA -0.061 4.509 4.570 -0.000 0.000 0.277 51 c C 2.768 176.470 174.090 -0.646 0.000 1.249 51 c CA 0.399 55.997 56.329 -1.218 0.000 1.725 51 c CB -1.227 41.001 42.510 -0.469 0.000 2.028 51 c HN 0.282 nan 8.230 nan 0.000 0.477 52 L N 0.363 121.372 121.223 -0.357 0.000 2.083 52 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 52 L C 3.013 179.736 176.870 -0.244 0.000 1.083 52 L CA 1.781 56.478 54.840 -0.239 0.000 0.752 52 L CB -0.758 41.208 42.059 -0.155 0.000 0.899 52 L HN 0.396 nan 8.230 nan 0.000 0.433 53 R N -0.521 119.841 120.500 -0.230 0.000 2.081 53 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 53 R C 2.074 178.277 176.300 -0.162 0.000 1.131 53 R CA 2.036 58.039 56.100 -0.162 0.000 0.960 53 R CB -0.141 30.091 30.300 -0.115 0.000 0.856 53 R HN 0.271 nan 8.270 nan 0.000 0.436 54 T N -1.286 113.136 114.554 -0.219 0.000 2.978 54 T HA -0.022 4.328 4.350 -0.000 0.000 0.262 54 T C 1.515 176.109 174.700 -0.178 0.000 1.063 54 T CA 0.907 62.948 62.100 -0.098 0.000 1.140 54 T CB 0.151 69.071 68.868 0.086 0.000 0.886 54 T HN 0.349 nan 8.240 nan 0.000 0.470 55 c N 1.032 119.429 118.600 -0.338 0.000 3.403 55 c HA 0.468 5.038 4.570 -0.000 0.000 0.317 55 c C 1.704 175.317 174.090 -0.795 0.000 1.346 55 c CA -1.358 54.665 56.329 -0.510 0.000 1.743 55 c CB -0.732 41.522 42.510 -0.428 0.000 2.308 55 c HN 0.582 nan 8.230 nan 0.000 0.675 56 G N 0.218 108.697 108.800 -0.536 0.000 2.178 56 G HA2 0.360 4.320 3.960 -0.000 0.000 0.244 56 G HA3 0.360 4.320 3.960 -0.000 0.000 0.244 56 G C 1.123 175.823 174.900 -0.334 0.000 1.213 56 G CA 1.035 45.894 45.100 -0.401 0.000 0.912 56 G HN 1.232 nan 8.290 nan 0.000 0.474 57 G N 0.647 109.309 108.800 -0.230 0.000 2.157 57 G HA2 0.138 4.098 3.960 -0.000 0.000 0.248 57 G HA3 0.138 4.098 3.960 -0.000 0.000 0.248 57 G C 0.794 175.614 174.900 -0.132 0.000 0.979 57 G CA 0.754 45.788 45.100 -0.111 0.000 0.650 57 G HN 1.881 nan 8.290 nan 0.000 0.529 58 A N 0.000 122.658 122.820 -0.270 0.000 0.000 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 58 A CA 0.000 51.941 52.037 -0.160 0.000 0.000 58 A CB 0.000 18.844 19.000 -0.260 0.000 0.000 58 A HN 0.000 nan 8.150 nan 0.000 0.000