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 3byb_1_C DATA FIRST_RESID 1 DATA SEQUENCE KDRPDFcELP ADTGPcRVRF PSFYYNPDEK KcLEFIYGGc EGNANNFITK DATA SEQUENCE EEcESTcA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.569 176.600 -0.052 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 2 D N 1.068 121.428 120.400 -0.066 0.000 2.369 2 D HA 0.086 4.726 4.640 0.000 0.000 0.211 2 D C -0.149 176.070 176.300 -0.135 0.000 1.077 2 D CA 0.348 54.297 54.000 -0.085 0.000 0.842 2 D CB 0.240 40.995 40.800 -0.074 0.000 0.947 2 D HN 0.548 nan 8.370 nan 0.000 0.509 3 R N -0.401 120.007 120.500 -0.154 0.000 2.709 3 R HA 0.407 4.747 4.340 0.000 0.000 0.270 3 R C -3.260 172.895 176.300 -0.242 0.000 1.038 3 R CA -1.265 54.695 56.100 -0.233 0.000 0.872 3 R CB 0.455 30.555 30.300 -0.333 0.000 1.259 3 R HN -0.307 nan 8.270 nan 0.000 0.473 4 P HA 0.098 nan 4.420 nan 0.000 0.272 4 P C -0.374 176.682 177.300 -0.406 0.000 1.223 4 P CA -0.138 62.720 63.100 -0.405 0.000 0.784 4 P CB 0.624 31.908 31.700 -0.693 0.000 0.923 5 D N 1.142 121.427 120.400 -0.191 0.000 2.182 5 D HA -0.165 4.475 4.640 0.000 0.000 0.201 5 D C 1.576 177.862 176.300 -0.023 0.000 0.986 5 D CA 1.339 55.299 54.000 -0.067 0.000 0.847 5 D CB -0.746 40.066 40.800 0.020 0.000 0.942 5 D HN 0.534 nan 8.370 nan 0.000 0.467 6 F N -0.056 119.924 119.950 0.049 0.000 2.408 6 F HA -0.063 4.464 4.527 0.000 0.000 0.300 6 F C 1.957 177.823 175.800 0.111 0.000 1.090 6 F CA -0.090 57.946 58.000 0.061 0.000 1.427 6 F CB -1.330 37.692 39.000 0.038 0.000 1.070 6 F HN -0.075 nan 8.300 nan 0.000 0.549 7 c N 1.165 119.686 118.600 -0.132 0.000 2.437 7 c HA -0.084 4.486 4.570 0.000 0.000 0.283 7 c C 2.380 176.629 174.090 0.265 0.000 1.424 7 c CA 0.869 57.247 56.329 0.082 0.000 1.782 7 c CB -1.247 41.142 42.510 -0.202 0.000 1.833 7 c HN 0.545 nan 8.230 nan 0.000 0.532 8 E N 0.322 120.619 120.200 0.162 0.000 2.474 8 E HA 0.125 4.475 4.350 0.000 0.000 0.194 8 E C 0.192 176.875 176.600 0.138 0.000 1.041 8 E CA -0.005 56.489 56.400 0.157 0.000 0.874 8 E CB 0.093 29.850 29.700 0.094 0.000 0.914 8 E HN 0.645 nan 8.360 nan 0.000 0.498 9 L N 3.046 124.363 121.223 0.156 0.000 2.455 9 L HA 0.123 4.463 4.340 0.000 0.000 0.272 9 L C -2.112 174.807 176.870 0.081 0.000 1.174 9 L CA -1.760 53.145 54.840 0.109 0.000 0.869 9 L CB -0.236 41.891 42.059 0.113 0.000 1.130 9 L HN -0.239 nan 8.230 nan 0.000 0.474 10 P HA 0.020 nan 4.420 nan 0.000 0.268 10 P C -0.538 176.633 177.300 -0.216 0.000 1.208 10 P CA -0.313 62.755 63.100 -0.053 0.000 0.777 10 P CB 0.535 32.204 31.700 -0.052 0.000 0.875 11 A N 2.059 124.535 122.820 -0.572 0.000 2.565 11 A HA 0.111 4.431 4.320 0.000 0.000 0.237 11 A C 0.293 177.618 177.584 -0.432 0.000 1.053 11 A CA 0.674 52.134 52.037 -0.963 0.000 0.755 11 A CB -0.455 17.476 19.000 -1.782 0.000 0.980 11 A HN 0.517 nan 8.150 nan 0.000 0.506 12 D N 1.619 121.876 120.400 -0.239 0.000 2.549 12 D HA 0.289 4.929 4.640 0.000 0.000 0.251 12 D C 1.137 177.594 176.300 0.262 0.000 1.153 12 D CA 0.312 54.318 54.000 0.011 0.000 0.861 12 D CB 1.470 42.281 40.800 0.019 0.000 1.207 12 D HN 0.531 nan 8.370 nan 0.000 0.543 13 T N 0.644 115.373 114.554 0.292 0.000 3.113 13 T HA 0.340 4.690 4.350 0.000 0.000 0.256 13 T C 1.132 176.020 174.700 0.314 0.000 1.131 13 T CA 0.650 63.005 62.100 0.425 0.000 1.074 13 T CB -0.214 68.802 68.868 0.247 0.000 0.944 13 T HN 0.729 nan 8.240 nan 0.000 0.516 14 G N 2.483 111.419 108.800 0.226 0.000 2.855 14 G HA2 -0.135 3.825 3.960 0.000 0.000 0.352 14 G HA3 -0.135 3.825 3.960 0.000 0.000 0.352 14 G C -1.762 173.164 174.900 0.043 0.000 1.415 14 G CA -0.281 44.895 45.100 0.126 0.000 0.871 14 G HN 0.295 nan 8.290 nan 0.000 0.543 15 P HA 0.209 nan 4.420 nan 0.000 0.251 15 P C 0.800 178.086 177.300 -0.023 0.000 1.223 15 P CA 0.467 63.566 63.100 -0.002 0.000 0.796 15 P CB 0.125 31.825 31.700 -0.001 0.000 1.068 16 c N 1.403 119.971 118.600 -0.053 0.000 2.534 16 c HA 0.330 4.900 4.570 0.000 0.000 0.385 16 c C 1.337 175.394 174.090 -0.056 0.000 1.264 16 c CA -0.784 55.510 56.329 -0.058 0.000 2.342 16 c CB -0.410 42.052 42.510 -0.080 0.000 2.564 16 c HN 0.248 nan 8.230 nan 0.000 0.603 17 R N 1.390 121.863 120.500 -0.045 0.000 2.537 17 R HA 0.212 4.552 4.340 0.000 0.000 0.281 17 R C -0.073 176.187 176.300 -0.067 0.000 0.988 17 R CA -0.055 56.015 56.100 -0.050 0.000 1.077 17 R CB 0.373 30.640 30.300 -0.054 0.000 0.932 17 R HN 0.731 nan 8.270 nan 0.000 0.409 18 V N 3.573 123.453 119.914 -0.057 0.000 2.425 18 V HA 0.182 4.302 4.120 0.000 0.000 0.276 18 V C 0.485 176.510 176.094 -0.114 0.000 1.017 18 V CA 0.169 62.433 62.300 -0.061 0.000 1.062 18 V CB 0.780 32.591 31.823 -0.020 0.000 0.997 18 V HN 0.974 nan 8.190 nan 0.000 0.476 19 R N 2.669 123.066 120.500 -0.170 0.000 2.637 19 R HA 0.409 4.749 4.340 0.000 0.000 0.262 19 R C -0.562 175.441 176.300 -0.494 0.000 0.959 19 R CA -0.149 55.724 56.100 -0.378 0.000 1.061 19 R CB 0.709 30.661 30.300 -0.580 0.000 1.610 19 R HN 0.639 nan 8.270 nan 0.000 0.548 20 F N 2.840 122.721 119.950 -0.115 0.000 2.469 20 F HA 0.432 4.960 4.527 0.000 0.000 0.332 20 F C -2.091 173.639 175.800 -0.118 0.000 1.103 20 F CA -2.970 54.980 58.000 -0.083 0.000 0.979 20 F CB 1.348 40.322 39.000 -0.043 0.000 1.137 20 F HN -0.253 nan 8.300 nan 0.000 0.463 21 P HA 0.260 nan 4.420 nan 0.000 0.282 21 P C -0.973 176.278 177.300 -0.082 0.000 1.262 21 P CA -0.027 63.034 63.100 -0.065 0.000 0.773 21 P CB 1.537 33.222 31.700 -0.025 0.000 0.879 22 S N 1.948 117.463 115.700 -0.309 0.000 2.720 22 S HA 0.712 5.182 4.470 0.000 0.000 0.287 22 S C -1.005 173.467 174.600 -0.214 0.000 1.168 22 S CA -0.345 57.745 58.200 -0.183 0.000 0.832 22 S CB 0.970 63.997 63.200 -0.288 0.000 1.166 22 S HN 0.279 nan 8.310 nan 0.000 0.493 23 F N 1.251 121.477 119.950 0.459 0.000 2.563 23 F HA 0.668 5.195 4.527 0.000 0.000 0.316 23 F C -0.491 175.760 175.800 0.753 0.000 1.076 23 F CA -0.779 57.565 58.000 0.573 0.000 0.921 23 F CB 1.531 40.734 39.000 0.338 0.000 1.209 23 F HN 0.703 nan 8.300 nan 0.000 0.462 24 Y N 0.325 120.934 120.300 0.515 0.000 2.553 24 Y HA 0.621 5.171 4.550 0.000 0.000 0.347 24 Y C -1.872 174.204 175.900 0.293 0.000 1.019 24 Y CA -1.920 56.378 58.100 0.330 0.000 1.032 24 Y CB 1.009 39.362 38.460 -0.178 0.000 1.284 24 Y HN 0.583 nan 8.280 nan 0.000 0.466 25 Y N 3.750 124.127 120.300 0.129 0.000 2.336 25 Y HA 0.322 4.872 4.550 0.000 0.000 0.335 25 Y C -0.464 175.351 175.900 -0.142 0.000 1.046 25 Y CA -0.619 57.437 58.100 -0.073 0.000 1.198 25 Y CB 0.728 39.200 38.460 0.021 0.000 1.182 25 Y HN 0.817 nan 8.280 nan 0.000 0.502 26 N N 8.662 126.833 118.700 -0.883 0.000 2.457 26 N HA 0.226 4.966 4.740 0.000 0.000 0.250 26 N C -2.251 172.769 175.510 -0.817 0.000 0.982 26 N CA -2.075 50.605 53.050 -0.618 0.000 0.941 26 N CB 1.824 40.024 38.487 -0.479 0.000 1.120 26 N HN 0.436 nan 8.380 nan 0.000 0.505 27 P HA -0.002 nan 4.420 nan 0.000 0.229 27 P C 0.250 177.463 177.300 -0.145 0.000 1.160 27 P CA 0.780 63.737 63.100 -0.238 0.000 0.777 27 P CB 0.715 32.456 31.700 0.067 0.000 0.814 28 D N 0.260 120.577 120.400 -0.137 0.000 2.162 28 D HA -0.081 4.559 4.640 0.000 0.000 0.203 28 D C 1.650 177.892 176.300 -0.097 0.000 0.967 28 D CA 0.991 54.944 54.000 -0.079 0.000 0.840 28 D CB -0.017 40.754 40.800 -0.049 0.000 0.972 28 D HN 0.197 nan 8.370 nan 0.000 0.482 29 E N 0.586 120.691 120.200 -0.158 0.000 2.474 29 E HA 0.024 4.374 4.350 0.000 0.000 0.194 29 E C 0.120 176.623 176.600 -0.161 0.000 1.041 29 E CA 0.023 56.337 56.400 -0.143 0.000 0.874 29 E CB 0.339 29.950 29.700 -0.149 0.000 0.914 29 E HN 0.249 nan 8.360 nan 0.000 0.498 30 K N 1.229 121.486 120.400 -0.238 0.000 3.148 30 K HA -0.226 4.095 4.320 0.000 0.000 0.267 30 K C -0.147 176.384 176.600 -0.115 0.000 0.996 30 K CA 0.898 57.096 56.287 -0.150 0.000 0.737 30 K CB -1.417 31.085 32.500 0.004 0.000 1.308 30 K HN 0.259 nan 8.250 nan 0.000 0.470 31 K N -1.727 118.473 120.400 -0.334 0.000 2.568 31 K HA 0.466 4.786 4.320 0.000 0.000 0.273 31 K C -0.984 175.482 176.600 -0.224 0.000 0.951 31 K CA -1.069 55.130 56.287 -0.148 0.000 0.854 31 K CB 1.570 34.009 32.500 -0.102 0.000 1.424 31 K HN 0.028 nan 8.250 nan 0.000 0.427 32 c N 2.384 120.967 118.600 -0.028 0.000 2.435 32 c HA 0.518 5.088 4.570 0.000 0.000 0.375 32 c C -0.059 174.048 174.090 0.028 0.000 1.281 32 c CA -0.453 55.877 56.329 0.001 0.000 1.963 32 c CB -0.938 41.599 42.510 0.044 0.000 2.490 32 c HN 0.519 nan 8.230 nan 0.000 0.557 33 L N 2.607 123.805 121.223 -0.042 0.000 2.370 33 L HA 0.486 4.826 4.340 0.000 0.000 0.266 33 L C 0.071 177.070 176.870 0.216 0.000 1.002 33 L CA -0.443 54.409 54.840 0.020 0.000 0.818 33 L CB 1.548 43.454 42.059 -0.254 0.000 1.325 33 L HN 0.643 nan 8.230 nan 0.000 0.418 34 E N 2.167 122.442 120.200 0.125 0.000 2.373 34 E HA 0.354 4.704 4.350 0.000 0.000 0.267 34 E C -1.366 175.362 176.600 0.214 0.000 1.032 34 E CA -0.144 56.135 56.400 -0.203 0.000 0.889 34 E CB 0.771 30.304 29.700 -0.279 0.000 0.984 34 E HN 0.389 nan 8.360 nan 0.000 0.425 35 F N 2.209 122.126 119.950 -0.056 0.000 2.692 35 F HA 0.581 5.108 4.527 0.000 0.000 0.320 35 F C -1.228 174.579 175.800 0.011 0.000 1.123 35 F CA -1.461 56.563 58.000 0.040 0.000 0.961 35 F CB 0.865 39.919 39.000 0.091 0.000 1.383 35 F HN 0.077 nan 8.300 nan 0.000 0.483 36 I N 2.755 123.253 120.570 -0.119 0.000 2.321 36 I HA 0.274 4.444 4.170 0.000 0.000 0.291 36 I C -1.025 174.942 176.117 -0.249 0.000 0.998 36 I CA -0.683 60.498 61.300 -0.198 0.000 1.227 36 I CB 0.708 38.672 38.000 -0.061 0.000 1.368 36 I HN 0.689 nan 8.210 nan 0.000 0.466 37 Y N 4.658 124.691 120.300 -0.445 0.000 2.446 37 Y HA 0.632 5.182 4.550 0.000 0.000 0.338 37 Y C 1.138 177.052 175.900 0.022 0.000 1.055 37 Y CA -0.939 56.970 58.100 -0.318 0.000 1.101 37 Y CB 2.191 40.355 38.460 -0.493 0.000 1.221 37 Y HN 0.642 nan 8.280 nan 0.000 0.460 38 G N 1.273 109.778 108.800 -0.492 0.000 2.712 38 G HA2 0.292 4.252 3.960 0.000 0.000 0.212 38 G HA3 0.292 4.252 3.960 0.000 0.000 0.212 38 G C 1.057 175.691 174.900 -0.443 0.000 1.142 38 G CA 0.388 45.285 45.100 -0.339 0.000 0.789 38 G HN 1.705 nan 8.290 nan 0.000 0.535 39 G N -1.386 106.577 108.800 -1.395 0.000 2.234 39 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 39 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 39 G C 0.565 175.122 174.900 -0.573 0.000 0.997 39 G CA 0.673 45.169 45.100 -1.007 0.000 0.623 39 G HN 1.525 nan 8.290 nan 0.000 0.514 40 c N -0.512 117.800 118.600 -0.480 0.000 2.455 40 c HA 0.897 5.467 4.570 0.000 0.000 0.320 40 c C 0.819 174.926 174.090 0.028 0.000 1.226 40 c CA 0.279 56.531 56.329 -0.127 0.000 1.569 40 c CB 1.342 43.794 42.510 -0.096 0.000 2.200 40 c HN 0.983 nan 8.230 nan 0.000 0.491 41 E N 2.009 122.267 120.200 0.097 0.000 3.303 41 E HA -0.004 4.347 4.350 0.000 0.000 0.309 41 E C 0.855 177.579 176.600 0.206 0.000 1.470 41 E CA 1.789 58.253 56.400 0.107 0.000 1.869 41 E CB -1.636 28.098 29.700 0.057 0.000 1.914 41 E HN 2.549 nan 8.360 nan 0.000 0.498 42 G N 0.870 109.768 108.800 0.163 0.000 2.499 42 G HA2 -0.151 3.809 3.960 0.000 0.000 0.232 42 G HA3 -0.151 3.809 3.960 0.000 0.000 0.232 42 G C -0.661 174.264 174.900 0.042 0.000 1.251 42 G CA 0.689 45.883 45.100 0.157 0.000 0.917 42 G HN 1.187 nan 8.290 nan 0.000 0.580 43 N N -1.245 117.449 118.700 -0.010 0.000 3.038 43 N HA 0.779 5.519 4.740 0.000 0.000 0.307 43 N C 1.065 176.494 175.510 -0.135 0.000 1.441 43 N CA 0.695 53.713 53.050 -0.053 0.000 0.772 43 N CB 0.986 39.462 38.487 -0.018 0.000 1.651 43 N HN 1.596 nan 8.380 nan 0.000 0.593 44 A N -0.877 121.836 122.820 -0.178 0.000 2.168 44 A HA -0.034 4.286 4.320 0.000 0.000 0.215 44 A C 0.865 178.263 177.584 -0.309 0.000 1.152 44 A CA 0.731 52.530 52.037 -0.396 0.000 0.716 44 A CB -0.991 17.580 19.000 -0.715 0.000 0.794 44 A HN 0.662 nan 8.150 nan 0.000 0.465 45 N N 1.985 120.680 118.700 -0.008 0.000 3.050 45 N HA 0.047 4.787 4.740 0.000 0.000 0.289 45 N C -1.127 174.387 175.510 0.006 0.000 1.209 45 N CA -0.025 53.127 53.050 0.170 0.000 1.154 45 N CB -0.706 37.968 38.487 0.310 0.000 1.444 45 N HN 0.379 nan 8.380 nan 0.000 0.529 46 N N 2.546 120.984 118.700 -0.436 0.000 2.578 46 N HA 0.201 4.942 4.740 0.000 0.000 0.282 46 N C -1.913 173.254 175.510 -0.573 0.000 1.119 46 N CA -0.205 52.687 53.050 -0.262 0.000 0.948 46 N CB 0.369 38.657 38.487 -0.331 0.000 1.546 46 N HN -0.007 nan 8.380 nan 0.000 0.525 47 F N 2.690 122.769 119.950 0.215 0.000 2.588 47 F HA 0.526 5.053 4.527 0.000 0.000 0.314 47 F C 1.640 177.590 175.800 0.249 0.000 1.069 47 F CA -0.955 57.163 58.000 0.197 0.000 0.931 47 F CB 1.332 40.461 39.000 0.215 0.000 1.260 47 F HN 0.200 nan 8.300 nan 0.000 0.465 48 I N 0.058 120.841 120.570 0.355 0.000 2.353 48 I HA -0.041 4.129 4.170 0.000 0.000 0.248 48 I C 1.032 177.379 176.117 0.383 0.000 1.119 48 I CA 1.106 62.580 61.300 0.289 0.000 1.417 48 I CB -1.269 36.833 38.000 0.169 0.000 1.078 48 I HN 0.655 nan 8.210 nan 0.000 0.421 49 T N -2.858 111.841 114.554 0.242 0.000 2.906 49 T HA 0.332 4.683 4.350 0.000 0.000 0.295 49 T C 0.677 175.059 174.700 -0.530 0.000 1.075 49 T CA -0.769 61.274 62.100 -0.096 0.000 1.005 49 T CB 2.896 71.715 68.868 -0.082 0.000 1.136 49 T HN -0.023 nan 8.240 nan 0.000 0.498 50 K N 0.077 119.748 120.400 -1.215 0.000 2.057 50 K HA -0.137 4.183 4.320 0.000 0.000 0.207 50 K C 1.850 178.188 176.600 -0.437 0.000 1.049 50 K CA 1.385 57.084 56.287 -0.980 0.000 0.931 50 K CB -0.086 31.894 32.500 -0.866 0.000 0.714 50 K HN 0.564 nan 8.250 nan 0.000 0.440 51 E N 1.144 121.154 120.200 -0.317 0.000 2.097 51 E HA -0.211 4.139 4.350 0.000 0.000 0.196 51 E C 1.830 178.317 176.600 -0.189 0.000 1.000 51 E CA 1.498 57.779 56.400 -0.199 0.000 0.804 51 E CB -0.119 29.502 29.700 -0.132 0.000 0.740 51 E HN 0.453 nan 8.360 nan 0.000 0.454 52 E N -0.267 119.836 120.200 -0.162 0.000 2.106 52 E HA -0.146 4.204 4.350 0.000 0.000 0.192 52 E C 2.280 178.624 176.600 -0.427 0.000 0.984 52 E CA 1.011 57.336 56.400 -0.125 0.000 0.806 52 E CB -0.276 29.468 29.700 0.073 0.000 0.750 52 E HN 0.260 nan 8.360 nan 0.000 0.458 53 c N 1.482 119.683 118.600 -0.665 0.000 2.413 53 c HA -0.150 4.420 4.570 0.000 0.000 0.276 53 c C 2.379 176.064 174.090 -0.674 0.000 1.248 53 c CA 1.122 56.703 56.329 -1.246 0.000 1.742 53 c CB -0.669 41.502 42.510 -0.564 0.000 2.017 53 c HN 0.401 nan 8.230 nan 0.000 0.481 54 E N 0.198 120.170 120.200 -0.380 0.000 2.107 54 E HA -0.118 4.232 4.350 0.000 0.000 0.191 54 E C 2.406 178.863 176.600 -0.238 0.000 0.982 54 E CA 1.434 57.687 56.400 -0.246 0.000 0.809 54 E CB -0.088 29.512 29.700 -0.167 0.000 0.756 54 E HN 0.651 nan 8.360 nan 0.000 0.459 55 S N 0.354 115.921 115.700 -0.222 0.000 2.356 55 S HA -0.122 4.348 4.470 0.000 0.000 0.223 55 S C 2.130 176.635 174.600 -0.159 0.000 1.032 55 S CA 1.468 59.576 58.200 -0.154 0.000 1.005 55 S CB -0.262 62.876 63.200 -0.103 0.000 0.867 55 S HN 0.266 nan 8.310 nan 0.000 0.449 56 T N 0.526 114.960 114.554 -0.200 0.000 2.851 56 T HA -0.021 4.329 4.350 0.000 0.000 0.262 56 T C 1.709 176.272 174.700 -0.228 0.000 1.043 56 T CA 1.065 63.097 62.100 -0.113 0.000 1.140 56 T CB -0.261 68.666 68.868 0.098 0.000 0.872 56 T HN 0.408 nan 8.240 nan 0.000 0.446 57 c N 1.274 119.646 118.600 -0.380 0.000 2.906 57 c HA 0.785 5.355 4.570 0.000 0.000 0.274 57 c C 1.354 175.041 174.090 -0.673 0.000 1.257 57 c CA -0.753 55.221 56.329 -0.592 0.000 1.695 57 c CB -1.850 40.216 42.510 -0.739 0.000 1.958 57 c HN 0.796 nan 8.230 nan 0.000 0.619 58 A N 0.000 122.584 122.820 -0.393 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 51.883 52.037 -0.256 0.000 0.836 58 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486