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 1b9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPETLcGAEL VDALQFVcGD RGFYFNKPGI VDEccFRScD LRRLEMYcAP DATA SEQUENCE LKPAKSA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 2.915 3.960 -1.742 0.000 0.244 1 G C 0.000 174.936 174.900 0.061 0.000 0.946 1 G CA 0.000 45.216 45.100 0.194 0.000 0.502 2 P HA 0.410 nan 4.420 nan 0.000 0.197 2 P C -0.667 176.661 177.300 0.047 0.000 1.115 2 P CA 0.675 63.804 63.100 0.050 0.000 0.896 2 P CB 1.388 33.128 31.700 0.067 0.000 0.737 3 E N -0.856 119.384 120.200 0.066 0.000 7.484 3 E HA 0.031 3.336 4.350 -1.742 0.000 0.198 3 E C -1.050 175.585 176.600 0.059 0.000 0.894 3 E CA 0.233 56.670 56.400 0.061 0.000 1.682 3 E CB -2.110 27.615 29.700 0.041 0.000 0.895 3 E HN 0.439 nan 8.360 nan 0.000 0.264 4 T N 2.161 116.757 114.554 0.071 0.000 0.587 4 T HA -0.123 3.182 4.350 -1.742 0.000 0.768 4 T C -0.430 174.307 174.700 0.062 0.000 0.992 4 T CA 1.201 63.338 62.100 0.061 0.000 4.050 4 T CB -0.228 68.666 68.868 0.042 0.000 2.287 4 T HN 0.589 nan 8.240 nan 0.000 0.395 5 L N 5.715 126.978 121.223 0.066 0.000 3.659 5 L HA 0.335 3.630 4.340 -1.742 0.000 0.372 5 L C 1.716 178.611 176.870 0.042 0.000 1.332 5 L CA 0.296 55.172 54.840 0.062 0.000 1.045 5 L CB -0.613 41.500 42.059 0.089 0.000 1.360 5 L HN 0.863 nan 8.230 nan 0.000 0.600 6 c N -0.006 118.603 118.600 0.014 0.000 2.430 6 c HA 0.187 3.711 4.570 -1.742 0.000 0.288 6 c C 1.791 175.880 174.090 -0.002 0.000 1.448 6 c CA 0.649 56.969 56.329 -0.016 0.000 1.784 6 c CB -1.625 40.865 42.510 -0.034 0.000 1.776 6 c HN 0.698 nan 8.230 nan 0.000 0.547 7 G N -0.444 108.362 108.800 0.010 0.000 3.102 7 G HA2 0.450 3.365 3.960 -1.742 0.000 0.264 7 G HA3 0.450 3.365 3.960 -1.742 0.000 0.264 7 G C 1.193 176.103 174.900 0.016 0.000 0.788 7 G CA 0.530 45.637 45.100 0.012 0.000 2.029 7 G HN 1.455 nan 8.290 nan 0.000 0.608 8 A N 0.907 123.735 122.820 0.014 0.000 2.617 8 A HA -0.329 2.946 4.320 -1.742 0.000 0.236 8 A C 1.817 179.416 177.584 0.026 0.000 0.514 8 A CA 2.160 54.208 52.037 0.018 0.000 1.126 8 A CB -1.497 17.514 19.000 0.018 0.000 1.393 8 A HN 0.547 nan 8.150 nan 0.000 0.693 9 E N 0.024 120.242 120.200 0.029 0.000 2.219 9 E HA -0.164 3.141 4.350 -1.742 0.000 0.198 9 E C 1.877 178.513 176.600 0.060 0.000 0.998 9 E CA 1.432 57.854 56.400 0.037 0.000 0.818 9 E CB -0.507 29.213 29.700 0.034 0.000 0.741 9 E HN 1.241 nan 8.360 nan 0.000 0.477 10 L N -0.932 120.338 121.223 0.077 0.000 2.103 10 L HA -0.257 3.038 4.340 -1.742 0.000 0.215 10 L C 2.143 179.104 176.870 0.150 0.000 1.080 10 L CA 1.628 56.554 54.840 0.144 0.000 0.764 10 L CB -0.905 41.219 42.059 0.108 0.000 0.890 10 L HN -0.088 nan 8.230 nan 0.000 0.435 11 V N 1.700 121.661 119.914 0.077 0.000 2.407 11 V HA -0.281 2.794 4.120 -1.742 0.000 0.248 11 V C 2.490 178.596 176.094 0.019 0.000 1.055 11 V CA 1.984 64.303 62.300 0.033 0.000 1.049 11 V CB -1.245 30.569 31.823 -0.014 0.000 0.662 11 V HN 0.800 nan 8.190 nan 0.000 0.455 12 D N 1.449 121.868 120.400 0.032 0.000 2.117 12 D HA -0.125 3.470 4.640 -1.742 0.000 0.198 12 D C 1.982 178.326 176.300 0.072 0.000 0.982 12 D CA 1.467 55.487 54.000 0.032 0.000 0.828 12 D CB -0.413 40.402 40.800 0.026 0.000 0.967 12 D HN 0.370 nan 8.370 nan 0.000 0.464 13 A N 0.658 123.538 122.820 0.101 0.000 1.873 13 A HA -0.043 3.232 4.320 -1.742 0.000 0.215 13 A C 2.292 179.959 177.584 0.138 0.000 1.186 13 A CA 1.344 53.484 52.037 0.171 0.000 0.616 13 A CB -1.118 17.967 19.000 0.142 0.000 0.823 13 A HN 0.373 nan 8.150 nan 0.000 0.442 14 L N -0.456 120.789 121.223 0.036 0.000 2.013 14 L HA -0.293 3.002 4.340 -1.742 0.000 0.212 14 L C 2.447 179.213 176.870 -0.174 0.000 1.073 14 L CA 2.375 57.174 54.840 -0.068 0.000 0.753 14 L CB -0.421 41.719 42.059 0.134 0.000 0.890 14 L HN 0.483 nan 8.230 nan 0.000 0.432 15 Q N -0.892 118.837 119.800 -0.118 0.000 2.437 15 Q HA -0.177 3.118 4.340 -1.742 0.000 0.210 15 Q C 1.878 177.838 176.000 -0.066 0.000 0.972 15 Q CA 1.307 57.009 55.803 -0.168 0.000 0.903 15 Q CB -0.238 28.420 28.738 -0.133 0.000 0.967 15 Q HN 0.772 nan 8.270 nan 0.000 0.486 16 F N -1.327 118.552 119.950 -0.117 0.000 2.293 16 F HA -0.113 3.390 4.527 -1.706 0.000 0.300 16 F C 1.330 177.070 175.800 -0.099 0.000 1.086 16 F CA 0.834 58.779 58.000 -0.092 0.000 1.375 16 F CB -0.272 38.684 39.000 -0.074 0.000 1.045 16 F HN -0.185 nan 8.300 nan 0.000 0.516 17 V N -0.012 119.563 119.914 -0.564 0.000 2.490 17 V HA -0.062 3.013 4.120 -1.742 0.000 0.238 17 V C 1.236 177.117 176.094 -0.354 0.000 1.056 17 V CA 0.577 62.486 62.300 -0.650 0.000 1.075 17 V CB -0.705 30.644 31.823 -0.790 0.000 0.746 17 V HN 0.320 nan 8.190 nan 0.000 0.479 18 c N 3.351 121.708 118.600 -0.405 0.000 2.738 18 c HA 0.467 3.992 4.570 -1.742 0.000 0.390 18 c C 1.064 175.030 174.090 -0.207 0.000 1.311 18 c CA 0.189 56.240 56.329 -0.462 0.000 1.385 18 c CB -2.370 39.482 42.510 -1.097 0.000 2.175 18 c HN 0.669 nan 8.230 nan 0.000 0.607 19 G N 2.536 111.278 108.800 -0.097 0.000 3.627 19 G HA2 0.449 3.364 3.960 -1.742 0.000 0.295 19 G HA3 0.449 3.364 3.960 -1.742 0.000 0.295 19 G C -0.148 174.737 174.900 -0.025 0.000 2.784 19 G CA 0.331 45.431 45.100 -0.000 0.000 0.644 19 G HN 0.586 nan 8.290 nan 0.000 0.341 20 D N 0.210 120.610 120.400 -0.001 0.000 3.475 20 D HA -0.258 3.337 4.640 -1.742 0.000 0.191 20 D C 1.192 177.482 176.300 -0.017 0.000 1.523 20 D CA 1.867 55.867 54.000 0.001 0.000 2.228 20 D CB -0.315 40.480 40.800 -0.008 0.000 1.310 20 D HN 0.456 nan 8.370 nan 0.000 0.413 21 R N 1.603 122.076 120.500 -0.045 0.000 3.641 21 R HA 0.450 3.745 4.340 -1.742 0.000 0.189 21 R C 0.678 176.907 176.300 -0.119 0.000 1.706 21 R CA 1.282 57.335 56.100 -0.079 0.000 1.311 21 R CB -1.334 28.914 30.300 -0.087 0.000 1.330 21 R HN 0.531 nan 8.270 nan 0.000 0.727 22 G N 1.768 110.528 108.800 -0.068 0.000 2.466 22 G HA2 -0.258 2.657 3.960 -1.742 0.000 0.316 22 G HA3 -0.258 2.657 3.960 -1.742 0.000 0.316 22 G C -0.261 174.676 174.900 0.062 0.000 1.270 22 G CA -0.312 44.766 45.100 -0.038 0.000 0.982 22 G HN 0.390 nan 8.290 nan 0.000 0.506 23 F N -1.063 118.888 119.950 0.002 0.000 2.190 23 F HA 0.896 4.316 4.527 -1.846 0.000 0.286 23 F C 0.037 175.936 175.800 0.165 0.000 1.025 23 F CA -1.372 56.669 58.000 0.068 0.000 1.135 23 F CB 0.401 39.441 39.000 0.066 0.000 1.748 23 F HN 0.810 nan 8.300 nan 0.000 0.542 24 Y N -0.518 119.923 120.300 0.235 0.000 2.479 24 Y HA 0.382 3.889 4.550 -1.737 0.000 0.338 24 Y C -1.404 174.825 175.900 0.549 0.000 1.055 24 Y CA -1.700 56.470 58.100 0.117 0.000 1.023 24 Y CB 1.175 39.669 38.460 0.056 0.000 1.287 24 Y HN 0.593 nan 8.280 nan 0.000 0.447 25 F N 7.336 127.295 119.950 0.016 0.000 2.543 25 F HA 0.181 3.682 4.527 -1.709 0.000 0.375 25 F C 0.844 176.735 175.800 0.153 0.000 1.075 25 F CA 0.896 59.024 58.000 0.213 0.000 1.225 25 F CB 0.268 39.340 39.000 0.120 0.000 1.099 25 F HN 0.789 nan 8.300 nan 0.000 0.561 26 N N 1.995 120.743 118.700 0.081 0.000 2.480 26 N HA -0.182 3.513 4.740 -1.742 0.000 0.146 26 N C 0.354 175.868 175.510 0.007 0.000 1.658 26 N CA 0.302 53.337 53.050 -0.025 0.000 3.267 26 N CB -0.863 37.674 38.487 0.084 0.000 1.500 26 N HN 0.543 nan 8.380 nan 0.000 1.125 27 K N 1.391 121.869 120.400 0.130 0.000 2.459 27 K HA 0.237 3.512 4.320 -1.742 0.000 0.193 27 K C -1.590 174.989 176.600 -0.035 0.000 1.030 27 K CA -0.308 56.024 56.287 0.075 0.000 1.026 27 K CB -0.579 32.028 32.500 0.178 0.000 0.809 27 K HN 0.226 nan 8.250 nan 0.000 0.504 28 P HA -0.290 nan 4.420 nan 0.000 0.299 28 P C 0.634 177.853 177.300 -0.134 0.000 1.969 28 P CA 1.821 64.868 63.100 -0.088 0.000 1.765 28 P CB -0.091 31.562 31.700 -0.078 0.000 0.238 29 G N -2.041 106.696 108.800 -0.104 0.000 2.184 29 G HA2 -0.321 2.594 3.960 -1.742 0.000 0.264 29 G HA3 -0.321 2.594 3.960 -1.742 0.000 0.264 29 G C 0.744 175.549 174.900 -0.159 0.000 0.975 29 G CA 0.613 45.649 45.100 -0.107 0.000 0.642 29 G HN 0.738 nan 8.290 nan 0.000 0.536 30 I N -0.494 119.942 120.570 -0.224 0.000 2.594 30 I HA 0.079 3.204 4.170 -1.742 0.000 0.237 30 I C 2.806 178.829 176.117 -0.156 0.000 1.071 30 I CA 1.540 62.704 61.300 -0.227 0.000 1.427 30 I CB -1.850 35.832 38.000 -0.529 0.000 1.218 30 I HN 0.482 nan 8.210 nan 0.000 0.444 31 V N 1.121 120.937 119.914 -0.162 0.000 2.428 31 V HA -0.369 2.706 4.120 -1.742 0.000 0.255 31 V C 2.267 178.226 176.094 -0.225 0.000 1.080 31 V CA 2.623 64.821 62.300 -0.170 0.000 1.083 31 V CB -1.808 29.962 31.823 -0.089 0.000 0.665 31 V HN 0.609 nan 8.190 nan 0.000 0.461 32 D N 0.830 121.120 120.400 -0.182 0.000 2.126 32 D HA -0.261 3.334 4.640 -1.742 0.000 0.190 32 D C 2.140 178.166 176.300 -0.457 0.000 1.001 32 D CA 2.299 56.187 54.000 -0.186 0.000 0.841 32 D CB -0.278 40.438 40.800 -0.139 0.000 0.949 32 D HN 0.701 nan 8.370 nan 0.000 0.446 33 E N -0.401 119.459 120.200 -0.567 0.000 2.150 33 E HA -0.163 3.142 4.350 -1.742 0.000 0.193 33 E C 2.291 178.571 176.600 -0.534 0.000 0.985 33 E CA 0.730 56.700 56.400 -0.716 0.000 0.814 33 E CB -0.212 29.250 29.700 -0.396 0.000 0.752 33 E HN 0.468 nan 8.360 nan 0.000 0.466 34 c N 0.496 118.668 118.600 -0.713 0.000 2.442 34 c HA -0.121 3.404 4.570 -1.742 0.000 0.279 34 c C 2.503 176.403 174.090 -0.316 0.000 1.237 34 c CA 0.662 56.497 56.329 -0.823 0.000 1.722 34 c CB -0.858 40.817 42.510 -1.391 0.000 2.056 34 c HN 0.466 nan 8.230 nan 0.000 0.469 35 c N 1.181 119.652 118.600 -0.214 0.000 2.509 35 c HA 0.246 3.771 4.570 -1.742 0.000 0.301 35 c C 1.822 176.014 174.090 0.170 0.000 1.317 35 c CA -0.316 55.996 56.329 -0.028 0.000 1.667 35 c CB -2.592 39.896 42.510 -0.036 0.000 1.717 35 c HN 0.636 nan 8.230 nan 0.000 0.595 36 F N 1.391 121.282 119.950 -0.099 0.000 2.408 36 F HA 0.043 3.545 4.527 -1.709 0.000 0.300 36 F C 1.511 177.281 175.800 -0.050 0.000 1.090 36 F CA 0.970 58.932 58.000 -0.062 0.000 1.427 36 F CB -0.491 38.478 39.000 -0.052 0.000 1.070 36 F HN 0.279 nan 8.300 nan 0.000 0.549 37 R N -1.324 119.250 120.500 0.123 0.000 4.313 37 R HA -0.185 3.110 4.340 -1.742 0.000 0.322 37 R C 0.570 176.899 176.300 0.050 0.000 0.400 37 R CA 0.473 56.604 56.100 0.051 0.000 1.087 37 R CB -1.275 29.044 30.300 0.032 0.000 1.290 37 R HN 0.058 nan 8.270 nan 0.000 0.444 38 S N -1.243 114.478 115.700 0.034 0.000 3.631 38 S HA -0.229 3.196 4.470 -1.742 0.000 0.366 38 S C 0.857 175.486 174.600 0.049 0.000 0.993 38 S CA 1.125 59.348 58.200 0.039 0.000 1.167 38 S CB -1.463 61.762 63.200 0.041 0.000 0.909 38 S HN 0.700 nan 8.310 nan 0.000 0.478 39 c N 1.336 119.954 118.600 0.030 0.000 2.731 39 c HA 0.140 3.665 4.570 -1.742 0.000 0.396 39 c C 0.780 174.957 174.090 0.144 0.000 1.259 39 c CA 0.621 56.972 56.329 0.036 0.000 1.783 39 c CB -0.544 41.957 42.510 -0.016 0.000 2.654 39 c HN 0.708 nan 8.230 nan 0.000 0.647 40 D N 1.179 121.766 120.400 0.313 0.000 2.547 40 D HA 0.585 4.180 4.640 -1.742 0.000 0.231 40 D C -0.924 175.487 176.300 0.185 0.000 1.099 40 D CA -0.459 53.686 54.000 0.243 0.000 0.901 40 D CB 1.209 42.155 40.800 0.242 0.000 1.478 40 D HN 0.668 nan 8.370 nan 0.000 0.471 41 L N 1.097 122.378 121.223 0.096 0.000 2.325 41 L HA 0.540 3.835 4.340 -1.742 0.000 0.278 41 L C 0.431 177.319 176.870 0.031 0.000 1.023 41 L CA -0.290 54.581 54.840 0.050 0.000 0.811 41 L CB 0.996 43.087 42.059 0.053 0.000 1.249 41 L HN 0.478 nan 8.230 nan 0.000 0.431 42 R N 0.709 121.211 120.500 0.004 0.000 4.074 42 R HA -0.244 3.051 4.340 -1.742 0.000 0.379 42 R C 1.668 177.958 176.300 -0.016 0.000 0.711 42 R CA 1.867 57.962 56.100 -0.007 0.000 1.712 42 R CB -1.322 28.986 30.300 0.014 0.000 2.173 42 R HN 0.678 nan 8.270 nan 0.000 0.449 43 R N 1.180 121.691 120.500 0.017 0.000 2.276 43 R HA 0.054 3.349 4.340 -1.742 0.000 0.203 43 R C 1.738 178.051 176.300 0.022 0.000 1.017 43 R CA 0.942 57.070 56.100 0.046 0.000 1.010 43 R CB -0.425 29.930 30.300 0.092 0.000 0.900 43 R HN 0.391 nan 8.270 nan 0.000 0.469 44 L N 1.329 122.467 121.223 -0.141 0.000 2.043 44 L HA -0.162 3.133 4.340 -1.742 0.000 0.212 44 L C 0.751 177.296 176.870 -0.542 0.000 1.075 44 L CA 1.994 56.429 54.840 -0.674 0.000 0.752 44 L CB -0.428 41.385 42.059 -0.410 0.000 0.891 44 L HN 0.109 nan 8.230 nan 0.000 0.432 45 E N -0.542 119.502 120.200 -0.259 0.000 2.463 45 E HA -0.094 3.211 4.350 -1.742 0.000 0.191 45 E C 0.953 177.490 176.600 -0.106 0.000 1.083 45 E CA 0.211 56.499 56.400 -0.187 0.000 0.872 45 E CB 0.122 29.748 29.700 -0.123 0.000 0.966 45 E HN 0.404 nan 8.360 nan 0.000 0.491 46 M N -0.653 118.901 119.600 -0.077 0.000 2.410 46 M HA 0.064 3.499 4.480 -1.742 0.000 0.376 46 M C 0.410 176.747 176.300 0.061 0.000 1.051 46 M CA -0.118 55.177 55.300 -0.008 0.000 0.949 46 M CB 0.374 32.980 32.600 0.011 0.000 1.577 46 M HN 0.066 nan 8.290 nan 0.000 0.560 47 Y N -3.094 117.181 120.300 -0.042 0.000 2.607 47 Y HA 0.319 4.868 4.550 -0.002 0.000 0.276 47 Y C 1.583 177.468 175.900 -0.025 0.000 1.117 47 Y CA -0.045 58.017 58.100 -0.062 0.000 1.273 47 Y CB -1.168 37.244 38.460 -0.081 0.000 1.282 47 Y HN 0.220 nan 8.280 nan 0.000 0.514 48 c N 3.359 122.045 118.600 0.142 0.000 2.428 48 c HA 0.607 4.132 4.570 -1.742 0.000 0.347 48 c C 1.555 175.827 174.090 0.304 0.000 1.345 48 c CA 0.089 56.596 56.329 0.297 0.000 1.586 48 c CB -2.873 39.677 42.510 0.067 0.000 1.638 48 c HN 0.803 nan 8.230 nan 0.000 0.597 49 A N 1.180 124.090 122.820 0.149 0.000 2.462 49 A HA -0.141 3.134 4.320 -1.742 0.000 0.294 49 A C -2.319 175.296 177.584 0.053 0.000 1.461 49 A CA 0.934 53.023 52.037 0.086 0.000 0.765 49 A CB -1.653 17.399 19.000 0.088 0.000 1.071 49 A HN 0.690 nan 8.150 nan 0.000 0.401 50 P HA 0.535 nan 4.420 nan 0.000 0.299 50 P C 1.096 178.378 177.300 -0.030 0.000 1.323 50 P CA -0.981 62.097 63.100 -0.037 0.000 0.896 50 P CB 1.106 32.742 31.700 -0.106 0.000 1.081 51 L N 3.303 124.511 121.223 -0.025 0.000 2.040 51 L HA 0.127 3.422 4.340 -1.742 0.000 0.208 51 L C 2.054 178.910 176.870 -0.024 0.000 1.186 51 L CA 1.147 55.977 54.840 -0.018 0.000 1.017 51 L CB -2.268 39.786 42.059 -0.009 0.000 1.011 51 L HN 0.303 nan 8.230 nan 0.000 0.561 52 K N 1.070 121.456 120.400 -0.023 0.000 2.057 52 K HA -0.041 3.234 4.320 -1.742 0.000 0.207 52 K C -0.769 175.817 176.600 -0.023 0.000 1.049 52 K CA 0.505 56.781 56.287 -0.019 0.000 0.931 52 K CB -2.288 30.204 32.500 -0.014 0.000 0.714 52 K HN 0.241 nan 8.250 nan 0.000 0.440 53 P HA -0.262 nan 4.420 nan 0.000 0.248 53 P C 0.634 177.929 177.300 -0.008 0.000 0.892 53 P CA 2.883 65.960 63.100 -0.038 0.000 1.091 53 P CB -0.343 31.305 31.700 -0.086 0.000 0.746 54 A N -2.170 120.651 122.820 0.001 0.000 2.508 54 A HA 0.096 3.371 4.320 -1.742 0.000 0.257 54 A C 1.886 179.474 177.584 0.006 0.000 1.226 54 A CA 0.090 52.136 52.037 0.015 0.000 0.947 54 A CB -0.536 18.488 19.000 0.039 0.000 1.079 54 A HN 0.305 nan 8.150 nan 0.000 0.531 55 K N 1.341 121.736 120.400 -0.008 0.000 1.991 55 K HA -0.103 3.172 4.320 -1.742 0.000 0.212 55 K C 0.604 177.204 176.600 0.000 0.000 1.049 55 K CA 1.710 57.993 56.287 -0.007 0.000 0.932 55 K CB -0.248 32.241 32.500 -0.019 0.000 0.717 55 K HN 0.493 nan 8.250 nan 0.000 0.441 56 S N 1.484 117.182 115.700 -0.002 0.000 2.962 56 S HA 0.421 3.846 4.470 -1.742 0.000 0.320 56 S C 0.089 174.691 174.600 0.003 0.000 1.186 56 S CA -0.060 58.140 58.200 0.001 0.000 1.180 56 S CB -0.467 62.732 63.200 -0.001 0.000 1.491 56 S HN 0.618 nan 8.310 nan 0.000 0.556 57 A N 0.000 122.823 122.820 0.006 0.000 2.254 57 A HA 0.000 3.275 4.320 -1.742 0.000 0.244 57 A CA 0.000 52.041 52.037 0.007 0.000 0.836 57 A CB 0.000 19.004 19.000 0.006 0.000 0.831 57 A HN 0.000 nan 8.150 nan 0.000 0.486