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 1p7i_1_D DATA FIRST_RESID 1 DATA SEQUENCE EKRPRTAFSS EQLARLKREF NENRYLTERR RQQLSSELGL NEAQIKIWFQ DATA SEQUENCE NARAKI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.563 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 2 K N 0.402 120.761 120.400 -0.067 0.000 2.258 2 K HA 0.911 5.230 4.320 -0.000 0.000 0.236 2 K C 0.081 176.646 176.600 -0.057 0.000 1.008 2 K CA -0.563 55.676 56.287 -0.080 0.000 0.869 2 K CB 0.914 33.350 32.500 -0.106 0.000 1.171 2 K HN 0.252 nan 8.250 nan 0.000 0.447 3 R N 1.387 121.854 120.500 -0.054 0.000 2.540 3 R HA 0.449 4.789 4.340 -0.000 0.000 0.287 3 R C -2.288 173.990 176.300 -0.037 0.000 0.980 3 R CA -1.674 54.408 56.100 -0.030 0.000 0.966 3 R CB 1.815 32.110 30.300 -0.009 0.000 1.106 3 R HN 0.630 nan 8.270 nan 0.000 0.480 4 P HA 0.198 nan 4.420 nan 0.000 0.278 4 P C -1.078 176.211 177.300 -0.018 0.000 1.238 4 P CA -0.295 62.788 63.100 -0.029 0.000 0.794 4 P CB 0.943 32.634 31.700 -0.015 0.000 0.955 5 R N -0.775 119.698 120.500 -0.046 0.000 2.764 5 R HA 0.638 4.977 4.340 -0.000 0.000 0.270 5 R C -0.332 175.937 176.300 -0.052 0.000 1.014 5 R CA -0.973 55.106 56.100 -0.036 0.000 0.904 5 R CB 0.260 30.494 30.300 -0.109 0.000 1.236 5 R HN 0.300 nan 8.270 nan 0.000 0.466 6 T N -0.097 114.477 114.554 0.034 0.000 2.813 6 T HA 0.446 4.796 4.350 -0.000 0.000 0.297 6 T C 0.262 174.962 174.700 -0.001 0.000 1.036 6 T CA 0.062 62.201 62.100 0.064 0.000 1.044 6 T CB 0.490 69.454 68.868 0.159 0.000 0.993 6 T HN 0.653 nan 8.240 nan 0.000 0.535 7 A N 2.977 125.828 122.820 0.053 0.000 2.440 7 A HA 0.541 4.861 4.320 -0.000 0.000 0.251 7 A C -0.512 177.255 177.584 0.306 0.000 1.089 7 A CA -0.213 51.857 52.037 0.055 0.000 0.779 7 A CB -0.263 18.768 19.000 0.052 0.000 1.022 7 A HN 0.618 nan 8.150 nan 0.000 0.492 8 F N 0.917 120.874 119.950 0.012 0.000 2.492 8 F HA 0.485 5.012 4.527 -0.000 0.000 0.327 8 F C 1.174 176.962 175.800 -0.020 0.000 1.079 8 F CA -1.317 56.674 58.000 -0.016 0.000 0.967 8 F CB 1.675 40.648 39.000 -0.045 0.000 1.169 8 F HN 0.704 nan 8.300 nan 0.000 0.472 9 S N 0.033 115.816 115.700 0.138 0.000 2.608 9 S HA 0.147 4.617 4.470 -0.000 0.000 0.261 9 S C 1.184 175.815 174.600 0.051 0.000 1.314 9 S CA 0.025 58.263 58.200 0.062 0.000 0.992 9 S CB 0.923 64.130 63.200 0.012 0.000 0.935 9 S HN 0.660 nan 8.310 nan 0.000 0.564 10 S N -0.375 115.343 115.700 0.029 0.000 2.419 10 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 10 S C 1.600 176.197 174.600 -0.005 0.000 1.016 10 S CA 1.112 59.324 58.200 0.020 0.000 0.974 10 S CB -0.739 62.470 63.200 0.015 0.000 0.786 10 S HN 0.870 nan 8.310 nan 0.000 0.492 11 E N 1.207 121.395 120.200 -0.020 0.000 2.046 11 E HA -0.174 4.175 4.350 -0.000 0.000 0.190 11 E C 2.305 178.856 176.600 -0.081 0.000 0.982 11 E CA 0.998 57.372 56.400 -0.043 0.000 0.800 11 E CB -0.216 29.458 29.700 -0.043 0.000 0.756 11 E HN 0.707 nan 8.360 nan 0.000 0.449 12 Q N 0.294 120.030 119.800 -0.106 0.000 2.050 12 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 12 Q C 2.435 178.301 176.000 -0.223 0.000 0.980 12 Q CA 1.390 57.067 55.803 -0.210 0.000 0.840 12 Q CB -0.060 28.485 28.738 -0.322 0.000 0.898 12 Q HN 0.333 nan 8.270 nan 0.000 0.424 13 L N 0.097 121.259 121.223 -0.100 0.000 2.046 13 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 13 L C 2.482 179.278 176.870 -0.124 0.000 1.077 13 L CA 1.078 55.860 54.840 -0.096 0.000 0.747 13 L CB -0.548 41.544 42.059 0.054 0.000 0.896 13 L HN 0.236 nan 8.230 nan 0.000 0.432 14 A N -0.288 122.490 122.820 -0.070 0.000 1.898 14 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 14 A C 2.378 179.920 177.584 -0.070 0.000 1.181 14 A CA 1.141 53.151 52.037 -0.045 0.000 0.620 14 A CB -0.359 18.627 19.000 -0.023 0.000 0.819 14 A HN 0.253 nan 8.150 nan 0.000 0.442 15 R N -0.249 120.189 120.500 -0.104 0.000 2.073 15 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 15 R C 2.096 178.319 176.300 -0.129 0.000 1.134 15 R CA 1.369 57.410 56.100 -0.097 0.000 0.952 15 R CB -1.038 29.196 30.300 -0.110 0.000 0.850 15 R HN 0.568 nan 8.270 nan 0.000 0.433 16 L N 0.847 121.892 121.223 -0.297 0.000 2.046 16 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 16 L C 2.516 179.193 176.870 -0.322 0.000 1.077 16 L CA 1.475 56.013 54.840 -0.504 0.000 0.747 16 L CB -0.400 40.887 42.059 -1.286 0.000 0.896 16 L HN 0.152 nan 8.230 nan 0.000 0.432 17 K N -0.333 119.960 120.400 -0.178 0.000 2.063 17 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 17 K C 2.278 178.976 176.600 0.163 0.000 1.048 17 K CA 1.279 57.649 56.287 0.138 0.000 0.928 17 K CB -0.187 32.388 32.500 0.125 0.000 0.713 17 K HN 0.171 nan 8.250 nan 0.000 0.442 18 R N 1.128 121.674 120.500 0.076 0.000 2.073 18 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 18 R C 1.858 178.232 176.300 0.122 0.000 1.134 18 R CA 1.478 57.628 56.100 0.082 0.000 0.952 18 R CB 0.060 30.384 30.300 0.041 0.000 0.850 18 R HN 0.165 nan 8.270 nan 0.000 0.433 19 E N -0.078 120.209 120.200 0.145 0.000 2.077 19 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 19 E C 1.735 178.536 176.600 0.335 0.000 0.989 19 E CA 0.978 57.518 56.400 0.233 0.000 0.800 19 E CB -0.368 29.511 29.700 0.298 0.000 0.746 19 E HN 0.323 nan 8.360 nan 0.000 0.452 20 F N 2.625 122.670 119.950 0.159 0.000 2.171 20 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 20 F C 1.773 177.627 175.800 0.091 0.000 1.090 20 F CA 1.199 59.256 58.000 0.096 0.000 1.293 20 F CB -0.059 38.926 39.000 -0.025 0.000 1.013 20 F HN -0.056 nan 8.300 nan 0.000 0.486 21 N N 0.382 119.168 118.700 0.143 0.000 2.396 21 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 21 N C 1.681 177.184 175.510 -0.012 0.000 1.028 21 N CA 0.946 54.015 53.050 0.032 0.000 0.893 21 N CB -0.282 38.264 38.487 0.098 0.000 0.967 21 N HN 0.424 nan 8.380 nan 0.000 0.440 22 E N 0.227 120.446 120.200 0.031 0.000 2.051 22 E HA -0.004 4.346 4.350 -0.000 0.000 0.189 22 E C 0.232 176.839 176.600 0.011 0.000 0.979 22 E CA 0.768 57.187 56.400 0.031 0.000 0.803 22 E CB -0.020 29.718 29.700 0.063 0.000 0.761 22 E HN 0.170 nan 8.360 nan 0.000 0.451 23 N N -0.429 118.282 118.700 0.019 0.000 2.578 23 N HA 0.108 4.848 4.740 -0.000 0.000 0.282 23 N C -0.217 175.296 175.510 0.006 0.000 1.119 23 N CA -0.158 52.907 53.050 0.026 0.000 0.948 23 N CB 1.003 39.541 38.487 0.087 0.000 1.546 23 N HN -0.183 nan 8.380 nan 0.000 0.525 24 R N 1.675 122.039 120.500 -0.226 0.000 2.316 24 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 24 R C -0.245 175.917 176.300 -0.230 0.000 1.029 24 R CA 0.863 56.644 56.100 -0.532 0.000 1.018 24 R CB 0.081 29.850 30.300 -0.885 0.000 0.888 24 R HN 0.457 nan 8.270 nan 0.000 0.471 25 Y N -0.020 120.367 120.300 0.146 0.000 2.393 25 Y HA 0.388 4.938 4.550 -0.000 0.000 0.341 25 Y C -0.057 175.816 175.900 -0.044 0.000 0.988 25 Y CA -0.949 57.206 58.100 0.092 0.000 1.078 25 Y CB 1.560 40.045 38.460 0.041 0.000 1.203 25 Y HN -0.203 nan 8.280 nan 0.000 0.453 26 L N 3.348 124.538 121.223 -0.054 0.000 2.317 26 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 26 L C 0.275 177.107 176.870 -0.064 0.000 1.024 26 L CA -0.780 53.937 54.840 -0.205 0.000 0.810 26 L CB 1.822 43.597 42.059 -0.473 0.000 1.240 26 L HN 0.752 nan 8.230 nan 0.000 0.427 27 T N -1.473 113.051 114.554 -0.050 0.000 2.847 27 T HA 0.303 4.652 4.350 -0.000 0.000 0.279 27 T C 1.190 175.867 174.700 -0.039 0.000 0.984 27 T CA 0.051 62.135 62.100 -0.027 0.000 0.988 27 T CB 1.433 70.291 68.868 -0.018 0.000 1.040 27 T HN 0.698 nan 8.240 nan 0.000 0.528 28 E N 0.662 120.849 120.200 -0.023 0.000 2.058 28 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 28 E C 2.660 179.245 176.600 -0.024 0.000 0.997 28 E CA 2.510 58.898 56.400 -0.021 0.000 0.801 28 E CB -1.633 28.061 29.700 -0.010 0.000 0.746 28 E HN 0.920 nan 8.360 nan 0.000 0.450 29 R N 0.838 121.325 120.500 -0.021 0.000 2.083 29 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 29 R C 2.492 178.777 176.300 -0.025 0.000 1.137 29 R CA 2.438 58.527 56.100 -0.019 0.000 0.951 29 R CB -1.053 29.238 30.300 -0.014 0.000 0.851 29 R HN 0.762 nan 8.270 nan 0.000 0.434 30 R N -0.201 120.279 120.500 -0.033 0.000 2.200 30 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 30 R C 2.312 178.579 176.300 -0.055 0.000 1.033 30 R CA 1.080 57.157 56.100 -0.038 0.000 1.000 30 R CB -0.322 29.959 30.300 -0.032 0.000 0.906 30 R HN 0.477 nan 8.270 nan 0.000 0.462 31 R N 0.978 121.435 120.500 -0.072 0.000 2.081 31 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 31 R C 2.014 178.291 176.300 -0.038 0.000 1.131 31 R CA 2.087 58.144 56.100 -0.072 0.000 0.960 31 R CB -0.097 30.164 30.300 -0.065 0.000 0.856 31 R HN 0.461 nan 8.270 nan 0.000 0.436 32 Q N -0.179 119.603 119.800 -0.029 0.000 2.084 32 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 32 Q C 2.251 178.237 176.000 -0.024 0.000 0.978 32 Q CA 1.785 57.576 55.803 -0.021 0.000 0.844 32 Q CB -0.014 28.714 28.738 -0.016 0.000 0.898 32 Q HN 0.494 nan 8.270 nan 0.000 0.426 33 Q N 0.341 120.126 119.800 -0.025 0.000 2.050 33 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 33 Q C 2.191 178.173 176.000 -0.030 0.000 0.980 33 Q CA 1.175 56.964 55.803 -0.024 0.000 0.840 33 Q CB -0.103 28.624 28.738 -0.019 0.000 0.898 33 Q HN 0.365 nan 8.270 nan 0.000 0.424 34 L N -0.045 121.159 121.223 -0.033 0.000 2.017 34 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 34 L C 2.661 179.496 176.870 -0.058 0.000 1.073 34 L CA 1.165 55.980 54.840 -0.041 0.000 0.745 34 L CB -0.626 41.415 42.059 -0.029 0.000 0.894 34 L HN 0.247 nan 8.230 nan 0.000 0.432 35 S N -0.855 114.816 115.700 -0.049 0.000 2.380 35 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 35 S C 2.280 176.849 174.600 -0.053 0.000 1.043 35 S CA 2.116 60.285 58.200 -0.052 0.000 1.038 35 S CB -0.266 62.916 63.200 -0.030 0.000 0.872 35 S HN 0.455 nan 8.310 nan 0.000 0.456 36 S N 0.220 115.896 115.700 -0.041 0.000 2.387 36 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 36 S C 1.725 176.300 174.600 -0.042 0.000 1.026 36 S CA 1.249 59.427 58.200 -0.036 0.000 0.972 36 S CB -0.444 62.740 63.200 -0.027 0.000 0.814 36 S HN 0.733 nan 8.310 nan 0.000 0.477 37 E N 0.258 120.429 120.200 -0.047 0.000 2.230 37 E HA 0.106 4.456 4.350 -0.000 0.000 0.192 37 E C 1.718 178.276 176.600 -0.069 0.000 0.987 37 E CA 0.652 57.022 56.400 -0.050 0.000 0.841 37 E CB -0.003 29.671 29.700 -0.044 0.000 0.783 37 E HN 0.475 nan 8.360 nan 0.000 0.481 38 L N -0.656 120.511 121.223 -0.093 0.000 2.513 38 L HA 0.223 4.563 4.340 -0.000 0.000 0.222 38 L C 1.243 178.034 176.870 -0.132 0.000 1.096 38 L CA 0.323 55.083 54.840 -0.134 0.000 0.857 38 L CB 0.213 42.151 42.059 -0.201 0.000 1.026 38 L HN 0.249 nan 8.230 nan 0.000 0.469 39 G N 1.327 110.067 108.800 -0.100 0.000 2.182 39 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 39 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 39 G C -0.173 174.668 174.900 -0.098 0.000 1.042 39 G CA -0.053 44.998 45.100 -0.082 0.000 0.775 39 G HN 0.203 nan 8.290 nan 0.000 0.501 40 L N 0.027 121.176 121.223 -0.123 0.000 2.346 40 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 40 L C 0.697 177.533 176.870 -0.057 0.000 1.007 40 L CA -1.140 53.621 54.840 -0.131 0.000 0.818 40 L CB 1.579 43.471 42.059 -0.278 0.000 1.284 40 L HN 0.225 nan 8.230 nan 0.000 0.424 41 N N 1.626 120.320 118.700 -0.009 0.000 2.441 41 N HA -0.051 4.689 4.740 -0.000 0.000 0.251 41 N C 0.712 176.242 175.510 0.034 0.000 1.242 41 N CA 0.279 53.341 53.050 0.019 0.000 0.898 41 N CB 1.100 39.614 38.487 0.044 0.000 1.100 41 N HN 0.685 nan 8.380 nan 0.000 0.443 42 E N 2.148 122.365 120.200 0.029 0.000 2.085 42 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 42 E C 1.648 178.291 176.600 0.071 0.000 0.994 42 E CA 1.614 58.035 56.400 0.036 0.000 0.801 42 E CB -0.097 29.616 29.700 0.021 0.000 0.743 42 E HN 0.735 nan 8.360 nan 0.000 0.453 43 A N 1.103 123.968 122.820 0.075 0.000 1.972 43 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 43 A C 2.068 179.742 177.584 0.149 0.000 1.169 43 A CA 1.199 53.294 52.037 0.095 0.000 0.635 43 A CB -0.265 18.781 19.000 0.077 0.000 0.810 43 A HN 0.140 nan 8.150 nan 0.000 0.446 44 Q N -0.353 119.553 119.800 0.175 0.000 2.079 44 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 44 Q C 2.178 178.422 176.000 0.407 0.000 0.974 44 Q CA 1.073 57.056 55.803 0.301 0.000 0.840 44 Q CB -0.433 28.506 28.738 0.334 0.000 0.898 44 Q HN 0.656 nan 8.270 nan 0.000 0.430 45 I N 1.210 121.947 120.570 0.278 0.000 2.179 45 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 45 I C 2.426 178.807 176.117 0.440 0.000 1.088 45 I CA 1.262 62.761 61.300 0.332 0.000 1.357 45 I CB -0.945 37.147 38.000 0.153 0.000 1.051 45 I HN 0.256 nan 8.210 nan 0.000 0.409 46 K N 1.367 121.926 120.400 0.265 0.000 2.032 46 K HA -0.194 4.125 4.320 -0.000 0.000 0.209 46 K C 2.196 178.966 176.600 0.283 0.000 1.048 46 K CA 1.643 58.068 56.287 0.230 0.000 0.927 46 K CB -0.137 32.444 32.500 0.135 0.000 0.712 46 K HN 0.203 nan 8.250 nan 0.000 0.441 47 I N -0.493 120.228 120.570 0.251 0.000 2.226 47 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 47 I C 2.241 178.480 176.117 0.203 0.000 1.100 47 I CA 1.336 62.748 61.300 0.186 0.000 1.374 47 I CB -0.343 37.740 38.000 0.139 0.000 1.057 47 I HN 0.415 nan 8.210 nan 0.000 0.413 48 W N 1.203 122.598 121.300 0.157 0.000 2.338 48 W HA -0.263 4.397 4.660 -0.000 0.000 0.304 48 W C 2.190 178.722 176.519 0.022 0.000 1.212 48 W CA 1.560 58.957 57.345 0.086 0.000 1.264 48 W CB -0.312 29.298 29.460 0.250 0.000 1.142 48 W HN -0.020 nan 8.180 nan 0.000 0.512 49 F N 0.627 120.759 119.950 0.303 0.000 2.146 49 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 49 F C 2.594 178.370 175.800 -0.041 0.000 1.096 49 F CA 2.189 60.285 58.000 0.161 0.000 1.275 49 F CB -1.058 38.129 39.000 0.311 0.000 1.008 49 F HN -0.065 nan 8.300 nan 0.000 0.480 50 Q N -0.170 119.734 119.800 0.173 0.000 2.084 50 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 50 Q C 1.917 177.864 176.000 -0.089 0.000 0.978 50 Q CA 1.517 57.358 55.803 0.062 0.000 0.844 50 Q CB -0.373 28.409 28.738 0.073 0.000 0.898 50 Q HN 0.352 nan 8.270 nan 0.000 0.426 51 N N 0.634 119.216 118.700 -0.196 0.000 2.166 51 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 51 N C 1.607 176.836 175.510 -0.468 0.000 1.019 51 N CA 1.364 54.231 53.050 -0.306 0.000 0.856 51 N CB -0.360 37.909 38.487 -0.363 0.000 0.993 51 N HN 0.257 nan 8.380 nan 0.000 0.426 52 A N 1.395 123.750 122.820 -0.776 0.000 1.898 52 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 52 A C 2.242 179.518 177.584 -0.513 0.000 1.181 52 A CA 1.026 52.437 52.037 -1.043 0.000 0.620 52 A CB -0.341 17.397 19.000 -2.103 0.000 0.819 52 A HN 0.194 nan 8.150 nan 0.000 0.442 53 R N -0.583 119.793 120.500 -0.206 0.000 2.081 53 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 53 R C 2.469 178.747 176.300 -0.037 0.000 1.131 53 R CA 1.201 57.314 56.100 0.022 0.000 0.960 53 R CB -0.442 29.887 30.300 0.048 0.000 0.856 53 R HN 0.520 nan 8.270 nan 0.000 0.436 54 A N 1.684 124.453 122.820 -0.086 0.000 1.898 54 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 54 A C 2.455 179.986 177.584 -0.089 0.000 1.181 54 A CA 2.200 54.195 52.037 -0.070 0.000 0.620 54 A CB -0.710 18.245 19.000 -0.075 0.000 0.819 54 A HN 0.373 nan 8.150 nan 0.000 0.442 55 K N 0.234 120.544 120.400 -0.151 0.000 2.089 55 K HA -0.068 4.252 4.320 -0.000 0.000 0.210 55 K C 1.134 177.681 176.600 -0.087 0.000 1.048 55 K CA 1.683 57.883 56.287 -0.145 0.000 0.926 55 K CB -1.173 31.193 32.500 -0.223 0.000 0.714 55 K HN 0.635 nan 8.250 nan 0.000 0.448 56 I N 0.000 120.532 120.570 -0.063 0.000 0.000 56 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 56 I CA 0.000 61.289 61.300 -0.017 0.000 0.000 56 I CB 0.000 38.014 38.000 0.024 0.000 0.000 56 I HN 0.000 nan 8.210 nan 0.000 0.000