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_A 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 0.000 176.566 176.600 -0.057 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 2 D N 1.652 122.012 120.400 -0.067 0.000 2.234 2 D HA -0.048 4.591 4.640 -0.000 0.000 0.205 2 D C 0.380 176.598 176.300 -0.137 0.000 0.962 2 D CA 1.227 55.174 54.000 -0.087 0.000 0.855 2 D CB 0.363 41.117 40.800 -0.076 0.000 0.951 2 D HN 0.485 nan 8.370 nan 0.000 0.500 3 R N -0.339 120.066 120.500 -0.158 0.000 2.690 3 R HA 0.478 4.818 4.340 -0.000 0.000 0.269 3 R C -3.258 172.901 176.300 -0.236 0.000 1.037 3 R CA -1.400 54.557 56.100 -0.238 0.000 0.877 3 R CB 0.407 30.488 30.300 -0.366 0.000 1.255 3 R HN -0.330 nan 8.270 nan 0.000 0.467 4 P HA 0.084 nan 4.420 nan 0.000 0.267 4 P C -0.300 176.790 177.300 -0.350 0.000 1.200 4 P CA -0.148 62.749 63.100 -0.338 0.000 0.772 4 P CB 0.521 31.872 31.700 -0.582 0.000 0.855 5 D N 0.832 121.148 120.400 -0.140 0.000 2.218 5 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 5 D C 1.481 177.775 176.300 -0.011 0.000 0.976 5 D CA 1.087 55.056 54.000 -0.052 0.000 0.853 5 D CB -0.516 40.296 40.800 0.021 0.000 0.939 5 D HN 0.498 nan 8.370 nan 0.000 0.481 6 F N -0.122 119.853 119.950 0.041 0.000 2.451 6 F HA -0.062 4.465 4.527 -0.001 0.000 0.299 6 F C 1.887 177.744 175.800 0.095 0.000 1.101 6 F CA -0.081 57.949 58.000 0.049 0.000 1.436 6 F CB -1.268 37.749 39.000 0.028 0.000 1.074 6 F HN -0.091 nan 8.300 nan 0.000 0.553 7 c N 1.188 119.614 118.600 -0.289 0.000 2.422 7 c HA -0.107 4.463 4.570 -0.000 0.000 0.286 7 c C 2.321 176.554 174.090 0.239 0.000 1.412 7 c CA 1.031 57.344 56.329 -0.027 0.000 1.786 7 c CB -1.485 40.840 42.510 -0.307 0.000 1.835 7 c HN 0.566 nan 8.230 nan 0.000 0.533 8 E N 0.110 120.400 120.200 0.150 0.000 2.479 8 E HA 0.148 4.498 4.350 -0.000 0.000 0.193 8 E C 0.242 176.918 176.600 0.128 0.000 1.049 8 E CA -0.148 56.342 56.400 0.150 0.000 0.870 8 E CB 0.146 29.903 29.700 0.094 0.000 0.944 8 E HN 0.639 nan 8.360 nan 0.000 0.492 9 L N 3.210 124.521 121.223 0.147 0.000 2.467 9 L HA 0.124 4.464 4.340 -0.000 0.000 0.270 9 L C -1.835 175.072 176.870 0.060 0.000 1.205 9 L CA -1.680 53.219 54.840 0.098 0.000 0.828 9 L CB -0.199 41.924 42.059 0.107 0.000 1.101 9 L HN -0.110 nan 8.230 nan 0.000 0.479 10 P HA 0.077 nan 4.420 nan 0.000 0.272 10 P C -0.765 176.388 177.300 -0.245 0.000 1.223 10 P CA -0.494 62.548 63.100 -0.096 0.000 0.784 10 P CB 0.683 32.329 31.700 -0.090 0.000 0.923 11 A N 1.833 124.311 122.820 -0.569 0.000 2.561 11 A HA 0.121 4.441 4.320 -0.000 0.000 0.234 11 A C 0.276 177.564 177.584 -0.494 0.000 1.055 11 A CA 0.659 52.103 52.037 -0.988 0.000 0.756 11 A CB -0.562 17.447 19.000 -1.652 0.000 0.986 11 A HN 0.573 nan 8.150 nan 0.000 0.505 12 D N 1.199 121.408 120.400 -0.318 0.000 2.602 12 D HA 0.317 4.956 4.640 -0.000 0.000 0.245 12 D C 0.824 177.327 176.300 0.338 0.000 1.325 12 D CA -0.213 53.798 54.000 0.018 0.000 0.952 12 D CB 1.112 41.925 40.800 0.021 0.000 1.317 12 D HN 0.318 nan 8.370 nan 0.000 0.577 13 T N 1.402 116.146 114.554 0.315 0.000 2.962 13 T HA 0.295 4.645 4.350 -0.000 0.000 0.270 13 T C 1.074 175.891 174.700 0.195 0.000 1.088 13 T CA 0.880 63.182 62.100 0.337 0.000 1.127 13 T CB -0.481 68.491 68.868 0.173 0.000 0.883 13 T HN 0.822 nan 8.240 nan 0.000 0.493 14 G N 1.795 110.691 108.800 0.160 0.000 2.796 14 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.226 14 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.226 14 G C -1.995 172.910 174.900 0.009 0.000 1.381 14 G CA -0.261 44.888 45.100 0.081 0.000 0.867 14 G HN 0.217 nan 8.290 nan 0.000 0.552 15 P HA 0.253 nan 4.420 nan 0.000 0.251 15 P C 0.795 178.072 177.300 -0.039 0.000 1.223 15 P CA 0.481 63.571 63.100 -0.018 0.000 0.796 15 P CB 0.166 31.862 31.700 -0.008 0.000 1.068 16 c N 0.442 118.998 118.600 -0.073 0.000 2.347 16 c HA 0.399 4.969 4.570 -0.000 0.000 0.366 16 c C 1.570 175.608 174.090 -0.086 0.000 1.241 16 c CA -0.556 55.726 56.329 -0.080 0.000 2.360 16 c CB 0.635 43.087 42.510 -0.097 0.000 2.290 16 c HN 0.190 nan 8.230 nan 0.000 0.587 17 R N 0.231 120.689 120.500 -0.070 0.000 2.690 17 R HA 0.246 4.586 4.340 -0.000 0.000 0.419 17 R C -1.218 175.032 176.300 -0.083 0.000 1.090 17 R CA -0.045 56.014 56.100 -0.069 0.000 1.064 17 R CB 0.511 30.780 30.300 -0.052 0.000 1.391 17 R HN 0.462 nan 8.270 nan 0.000 0.586 18 V N 2.340 122.201 119.914 -0.088 0.000 2.320 18 V HA 0.239 4.358 4.120 -0.000 0.000 0.265 18 V C 0.513 176.497 176.094 -0.183 0.000 1.048 18 V CA -0.449 61.767 62.300 -0.141 0.000 0.865 18 V CB 0.722 32.500 31.823 -0.076 0.000 1.043 18 V HN 0.209 nan 8.190 nan 0.000 0.474 19 R N 4.761 125.127 120.500 -0.223 0.000 2.272 19 R HA 0.369 4.708 4.340 -0.000 0.000 0.334 19 R C -1.013 175.163 176.300 -0.205 0.000 1.117 19 R CA 0.031 56.040 56.100 -0.152 0.000 0.966 19 R CB 0.272 30.503 30.300 -0.114 0.000 1.049 19 R HN 0.503 nan 8.270 nan 0.000 0.477 20 F N 4.586 124.481 119.950 -0.092 0.000 2.361 20 F HA 0.301 4.828 4.527 -0.001 0.000 0.364 20 F C -1.702 174.034 175.800 -0.108 0.000 1.120 20 F CA -2.810 55.159 58.000 -0.051 0.000 1.102 20 F CB 1.368 40.383 39.000 0.025 0.000 1.183 20 F HN 0.268 nan 8.300 nan 0.000 0.476 21 P HA 0.106 nan 4.420 nan 0.000 0.263 21 P C -0.644 176.639 177.300 -0.029 0.000 1.195 21 P CA 0.405 63.480 63.100 -0.042 0.000 0.762 21 P CB 0.840 32.540 31.700 -0.001 0.000 0.799 22 S N 1.760 117.314 115.700 -0.243 0.000 2.720 22 S HA 0.691 5.161 4.470 -0.000 0.000 0.287 22 S C -1.134 173.391 174.600 -0.125 0.000 1.168 22 S CA -0.391 57.742 58.200 -0.112 0.000 0.832 22 S CB 0.953 63.942 63.200 -0.351 0.000 1.166 22 S HN 0.180 nan 8.310 nan 0.000 0.493 23 F N 1.253 121.464 119.950 0.436 0.000 2.563 23 F HA 0.660 5.187 4.527 -0.000 0.000 0.316 23 F C -0.604 175.684 175.800 0.814 0.000 1.076 23 F CA -0.748 57.600 58.000 0.580 0.000 0.921 23 F CB 1.618 40.817 39.000 0.332 0.000 1.209 23 F HN 0.693 nan 8.300 nan 0.000 0.462 24 Y N 0.369 121.024 120.300 0.592 0.000 2.553 24 Y HA 0.601 5.150 4.550 -0.000 0.000 0.347 24 Y C -1.768 174.335 175.900 0.339 0.000 1.019 24 Y CA -1.894 56.437 58.100 0.385 0.000 1.032 24 Y CB 0.884 39.266 38.460 -0.129 0.000 1.284 24 Y HN 0.578 nan 8.280 nan 0.000 0.466 25 Y N 3.895 124.288 120.300 0.154 0.000 2.359 25 Y HA 0.277 4.827 4.550 -0.001 0.000 0.334 25 Y C -0.330 175.514 175.900 -0.093 0.000 1.058 25 Y CA -0.466 57.603 58.100 -0.052 0.000 1.244 25 Y CB 0.658 39.133 38.460 0.026 0.000 1.187 25 Y HN 0.815 nan 8.280 nan 0.000 0.510 26 N N 8.804 127.010 118.700 -0.823 0.000 2.485 26 N HA 0.216 4.956 4.740 -0.000 0.000 0.243 26 N C -2.195 172.861 175.510 -0.756 0.000 0.987 26 N CA -2.113 50.609 53.050 -0.545 0.000 0.940 26 N CB 1.639 39.873 38.487 -0.423 0.000 1.122 26 N HN 0.426 nan 8.380 nan 0.000 0.509 27 P HA -0.046 nan 4.420 nan 0.000 0.221 27 P C 0.589 177.795 177.300 -0.156 0.000 1.150 27 P CA 0.803 63.742 63.100 -0.268 0.000 0.800 27 P CB 0.711 32.430 31.700 0.032 0.000 0.787 28 D N 0.038 120.363 120.400 -0.126 0.000 2.097 28 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 28 D C 1.878 178.123 176.300 -0.091 0.000 0.989 28 D CA 1.120 55.076 54.000 -0.074 0.000 0.827 28 D CB -0.119 40.654 40.800 -0.046 0.000 0.966 28 D HN 0.049 nan 8.370 nan 0.000 0.456 29 E N 0.240 120.355 120.200 -0.143 0.000 2.442 29 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 29 E C 0.206 176.720 176.600 -0.144 0.000 1.030 29 E CA 0.145 56.470 56.400 -0.126 0.000 0.869 29 E CB 0.154 29.778 29.700 -0.127 0.000 0.857 29 E HN 0.325 nan 8.360 nan 0.000 0.505 30 K N 1.166 121.426 120.400 -0.234 0.000 3.148 30 K HA -0.159 4.160 4.320 -0.000 0.000 0.267 30 K C -0.335 176.198 176.600 -0.112 0.000 0.996 30 K CA 0.717 56.907 56.287 -0.162 0.000 0.737 30 K CB -0.881 31.634 32.500 0.026 0.000 1.308 30 K HN 0.020 nan 8.250 nan 0.000 0.470 31 K N -0.205 120.015 120.400 -0.301 0.000 2.469 31 K HA 0.332 4.652 4.320 -0.000 0.000 0.254 31 K C -0.440 176.041 176.600 -0.198 0.000 0.939 31 K CA -0.724 55.476 56.287 -0.146 0.000 0.812 31 K CB 2.146 34.573 32.500 -0.122 0.000 1.301 31 K HN 0.079 nan 8.250 nan 0.000 0.433 32 c N 3.040 121.625 118.600 -0.026 0.000 2.394 32 c HA 0.504 5.074 4.570 -0.000 0.000 0.362 32 c C 0.362 174.509 174.090 0.094 0.000 1.268 32 c CA -0.554 55.788 56.329 0.021 0.000 1.828 32 c CB -1.152 41.389 42.510 0.051 0.000 2.442 32 c HN 0.472 nan 8.230 nan 0.000 0.549 33 L N 2.553 123.741 121.223 -0.058 0.000 2.323 33 L HA 0.562 4.902 4.340 -0.000 0.000 0.265 33 L C 0.022 176.938 176.870 0.077 0.000 1.012 33 L CA -0.557 54.272 54.840 -0.018 0.000 0.820 33 L CB 1.467 43.371 42.059 -0.257 0.000 1.334 33 L HN 0.571 nan 8.230 nan 0.000 0.427 34 E N 1.264 121.437 120.200 -0.044 0.000 2.301 34 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 34 E C -1.518 175.192 176.600 0.183 0.000 1.030 34 E CA -0.379 55.813 56.400 -0.346 0.000 0.852 34 E CB 1.115 30.541 29.700 -0.457 0.000 1.060 34 E HN 0.393 nan 8.360 nan 0.000 0.401 35 F N 2.241 122.155 119.950 -0.060 0.000 2.685 35 F HA 0.544 5.071 4.527 -0.001 0.000 0.315 35 F C -1.376 174.432 175.800 0.013 0.000 1.126 35 F CA -1.391 56.617 58.000 0.013 0.000 0.950 35 F CB 0.803 39.797 39.000 -0.009 0.000 1.360 35 F HN 0.108 nan 8.300 nan 0.000 0.469 36 I N 2.943 123.418 120.570 -0.159 0.000 2.342 36 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 36 I C -0.936 174.989 176.117 -0.320 0.000 1.010 36 I CA -0.516 60.637 61.300 -0.244 0.000 1.308 36 I CB 0.688 38.653 38.000 -0.058 0.000 1.400 36 I HN 0.676 nan 8.210 nan 0.000 0.488 37 Y N 4.850 124.845 120.300 -0.509 0.000 2.330 37 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 37 Y C 1.136 177.056 175.900 0.033 0.000 1.036 37 Y CA -0.849 57.111 58.100 -0.234 0.000 1.125 37 Y CB 2.003 40.280 38.460 -0.305 0.000 1.194 37 Y HN 0.669 nan 8.280 nan 0.000 0.469 38 G N 1.999 110.485 108.800 -0.523 0.000 2.920 38 G HA2 0.321 4.281 3.960 -0.000 0.000 0.208 38 G HA3 0.321 4.281 3.960 -0.000 0.000 0.208 38 G C 1.004 175.658 174.900 -0.409 0.000 1.159 38 G CA 0.322 45.212 45.100 -0.351 0.000 0.784 38 G HN 1.592 nan 8.290 nan 0.000 0.535 39 G N -1.571 106.648 108.800 -0.968 0.000 2.218 39 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 39 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 39 G C 0.409 175.134 174.900 -0.293 0.000 0.994 39 G CA 0.409 45.277 45.100 -0.386 0.000 0.637 39 G HN 1.536 nan 8.290 nan 0.000 0.505 40 c N -1.160 117.221 118.600 -0.366 0.000 3.090 40 c HA 0.896 5.465 4.570 -0.000 0.000 0.305 40 c C 0.714 174.858 174.090 0.090 0.000 1.292 40 c CA 0.364 56.672 56.329 -0.035 0.000 1.482 40 c CB 1.451 43.944 42.510 -0.030 0.000 1.897 40 c HN 1.071 nan 8.230 nan 0.000 0.469 41 E N 1.244 121.529 120.200 0.142 0.000 3.303 41 E HA -0.018 4.332 4.350 -0.000 0.000 0.309 41 E C 0.869 177.608 176.600 0.232 0.000 1.470 41 E CA 1.934 58.412 56.400 0.130 0.000 1.869 41 E CB -1.662 28.080 29.700 0.069 0.000 1.914 41 E HN 2.683 nan 8.360 nan 0.000 0.498 42 G N 1.032 109.943 108.800 0.184 0.000 2.553 42 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.242 42 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.242 42 G C -0.464 174.461 174.900 0.043 0.000 1.277 42 G CA 0.898 46.103 45.100 0.176 0.000 0.910 42 G HN 1.186 nan 8.290 nan 0.000 0.576 43 N N -1.822 116.865 118.700 -0.021 0.000 3.229 43 N HA 0.776 5.515 4.740 -0.000 0.000 0.315 43 N C 1.083 176.493 175.510 -0.167 0.000 1.520 43 N CA 0.724 53.729 53.050 -0.074 0.000 0.769 43 N CB 0.826 39.293 38.487 -0.033 0.000 1.766 43 N HN 1.578 nan 8.380 nan 0.000 0.618 44 A N -1.010 121.690 122.820 -0.201 0.000 2.119 44 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 44 A C 0.858 178.250 177.584 -0.321 0.000 1.153 44 A CA 0.775 52.556 52.037 -0.426 0.000 0.692 44 A CB -0.979 17.554 19.000 -0.778 0.000 0.799 44 A HN 0.651 nan 8.150 nan 0.000 0.458 45 N N 1.830 120.523 118.700 -0.011 0.000 3.124 45 N HA 0.070 4.810 4.740 -0.000 0.000 0.284 45 N C -1.127 174.374 175.510 -0.015 0.000 1.209 45 N CA -0.077 53.075 53.050 0.171 0.000 1.149 45 N CB -0.660 38.008 38.487 0.301 0.000 1.434 45 N HN 0.347 nan 8.380 nan 0.000 0.529 46 N N 2.487 120.923 118.700 -0.440 0.000 2.616 46 N HA 0.197 4.936 4.740 -0.000 0.000 0.281 46 N C -1.988 173.165 175.510 -0.596 0.000 1.145 46 N CA -0.264 52.642 53.050 -0.239 0.000 0.919 46 N CB 0.097 38.392 38.487 -0.320 0.000 1.509 46 N HN -0.019 nan 8.380 nan 0.000 0.537 47 F N 2.322 122.412 119.950 0.233 0.000 2.563 47 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 47 F C 1.901 177.816 175.800 0.191 0.000 1.076 47 F CA -1.050 57.057 58.000 0.178 0.000 0.921 47 F CB 1.581 40.711 39.000 0.216 0.000 1.209 47 F HN 0.389 nan 8.300 nan 0.000 0.462 48 I N -1.226 119.513 120.570 0.281 0.000 2.928 48 I HA 0.114 4.284 4.170 -0.000 0.000 0.266 48 I C 0.332 176.617 176.117 0.279 0.000 1.234 48 I CA 0.605 62.034 61.300 0.214 0.000 1.483 48 I CB -0.441 37.627 38.000 0.115 0.000 1.097 48 I HN 0.548 nan 8.210 nan 0.000 0.455 49 T N -2.659 112.044 114.554 0.248 0.000 2.883 49 T HA 0.294 4.643 4.350 -0.000 0.000 0.301 49 T C 0.296 174.834 174.700 -0.270 0.000 1.158 49 T CA -0.816 61.314 62.100 0.050 0.000 1.007 49 T CB 2.559 71.418 68.868 -0.015 0.000 1.186 49 T HN 0.103 nan 8.240 nan 0.000 0.499 50 K N 0.195 120.025 120.400 -0.950 0.000 2.097 50 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 50 K C 1.633 177.963 176.600 -0.450 0.000 1.049 50 K CA 1.674 57.307 56.287 -1.090 0.000 0.933 50 K CB -0.125 31.654 32.500 -1.201 0.000 0.717 50 K HN 0.652 nan 8.250 nan 0.000 0.442 51 E N 0.707 120.722 120.200 -0.309 0.000 2.077 51 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 51 E C 1.768 178.266 176.600 -0.170 0.000 0.989 51 E CA 1.486 57.771 56.400 -0.191 0.000 0.800 51 E CB -0.040 29.585 29.700 -0.125 0.000 0.746 51 E HN 0.431 nan 8.360 nan 0.000 0.452 52 E N -0.023 120.101 120.200 -0.127 0.000 2.077 52 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 52 E C 2.021 178.401 176.600 -0.366 0.000 0.989 52 E CA 1.308 57.660 56.400 -0.081 0.000 0.800 52 E CB -0.209 29.562 29.700 0.118 0.000 0.746 52 E HN 0.359 nan 8.360 nan 0.000 0.452 53 c N 1.127 119.370 118.600 -0.595 0.000 2.429 53 c HA -0.096 4.474 4.570 -0.000 0.000 0.277 53 c C 2.406 176.103 174.090 -0.656 0.000 1.262 53 c CA 1.420 57.023 56.329 -1.209 0.000 1.733 53 c CB -0.948 41.234 42.510 -0.546 0.000 2.010 53 c HN 0.506 nan 8.230 nan 0.000 0.483 54 E N 0.680 120.660 120.200 -0.367 0.000 2.150 54 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 54 E C 2.374 178.840 176.600 -0.225 0.000 0.985 54 E CA 1.536 57.792 56.400 -0.239 0.000 0.814 54 E CB -0.089 29.510 29.700 -0.168 0.000 0.752 54 E HN 0.894 nan 8.360 nan 0.000 0.466 55 S N 0.195 115.766 115.700 -0.216 0.000 2.371 55 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 55 S C 2.139 176.644 174.600 -0.158 0.000 1.029 55 S CA 1.327 59.437 58.200 -0.150 0.000 0.978 55 S CB -0.393 62.748 63.200 -0.098 0.000 0.833 55 S HN 0.064 nan 8.310 nan 0.000 0.466 56 T N 0.741 115.172 114.554 -0.205 0.000 2.851 56 T HA 0.060 4.410 4.350 -0.000 0.000 0.262 56 T C 1.646 176.214 174.700 -0.220 0.000 1.043 56 T CA 1.238 63.273 62.100 -0.109 0.000 1.140 56 T CB -0.493 68.439 68.868 0.107 0.000 0.872 56 T HN 0.501 nan 8.240 nan 0.000 0.446 57 c N 1.293 119.662 118.600 -0.385 0.000 2.906 57 c HA 0.809 5.379 4.570 -0.000 0.000 0.274 57 c C 1.193 174.898 174.090 -0.642 0.000 1.257 57 c CA -0.494 55.490 56.329 -0.574 0.000 1.695 57 c CB -1.817 40.293 42.510 -0.668 0.000 1.958 57 c HN 0.815 nan 8.230 nan 0.000 0.619 58 A N 0.000 122.594 122.820 -0.376 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 58 A CB 0.000 18.854 19.000 -0.243 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486