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 2k0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.153 176.300 -0.245 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.311 32.600 -0.481 0.000 1.302 2 Q N -1.805 117.852 119.800 -0.239 0.000 2.293 2 Q HA 0.582 nan 4.340 nan 0.000 0.261 2 Q C -1.183 174.781 176.000 -0.060 0.000 0.960 2 Q CA -0.895 54.852 55.803 -0.093 0.000 0.882 2 Q CB 2.023 30.742 28.738 -0.033 0.000 1.275 2 Q HN 0.125 8.250 8.270 -0.241 0.000 0.445 3 Y N 3.415 123.784 120.300 0.115 0.000 2.409 3 Y HA 0.233 nan 4.550 nan 0.000 0.343 3 Y C -1.447 174.604 175.900 0.251 0.000 0.973 3 Y CA -1.402 56.829 58.100 0.219 0.000 1.064 3 Y CB 3.593 42.220 38.460 0.279 0.000 1.207 3 Y HN 0.731 9.195 8.280 0.308 0.000 0.452 4 K N 2.122 122.739 120.400 0.361 0.000 2.227 4 K HA 0.462 nan 4.320 nan 0.000 0.280 4 K C -1.789 174.823 176.600 0.021 0.000 1.041 4 K CA -0.709 55.669 56.287 0.151 0.000 0.905 4 K CB 1.440 34.004 32.500 0.106 0.000 1.068 4 K HN 0.557 9.062 8.250 0.426 0.000 0.470 5 L N 5.356 126.417 121.223 -0.270 0.000 2.272 5 L HA 0.613 nan 4.340 nan 0.000 0.289 5 L C -1.973 174.777 176.870 -0.200 0.000 1.032 5 L CA -1.222 53.296 54.840 -0.536 0.000 0.810 5 L CB 1.907 43.280 42.059 -1.144 0.000 1.205 5 L HN 0.558 8.655 8.230 -0.223 0.000 0.422 6 I N 7.072 127.600 120.570 -0.070 0.000 2.304 6 I HA 0.307 nan 4.170 nan 0.000 0.291 6 I C -1.775 174.349 176.117 0.011 0.000 1.018 6 I CA -0.767 60.525 61.300 -0.012 0.000 1.260 6 I CB 0.548 38.558 38.000 0.017 0.000 1.390 6 I HN 0.935 9.134 8.210 -0.018 0.000 0.475 7 L N 8.509 129.743 121.223 0.019 0.000 2.275 7 L HA 0.415 nan 4.340 nan 0.000 0.288 7 L C -2.433 174.461 176.870 0.040 0.000 1.046 7 L CA -0.817 54.050 54.840 0.045 0.000 0.805 7 L CB 2.274 44.370 42.059 0.060 0.000 1.193 7 L HN 0.814 9.053 8.230 0.014 0.000 0.426 8 N N 6.815 125.543 118.700 0.046 0.000 2.746 8 N HA 0.466 nan 4.740 nan 0.000 0.250 8 N C -1.691 173.839 175.510 0.033 0.000 1.146 8 N CA -0.798 52.274 53.050 0.036 0.000 0.828 8 N CB 1.278 39.786 38.487 0.036 0.000 1.158 8 N HN -0.181 8.235 8.380 0.060 0.000 0.519 9 G N 3.866 112.681 108.800 0.024 0.000 2.368 9 G HA2 -0.111 nan 3.960 nan 0.000 0.302 9 G HA3 -0.111 nan 3.960 nan 0.000 0.302 9 G C -1.899 173.008 174.900 0.011 0.000 1.329 9 G CA 0.201 45.313 45.100 0.019 0.000 0.935 9 G HN -0.029 8.275 8.290 0.022 0.000 0.590 10 K N -1.950 118.455 120.400 0.008 0.000 10.881 10 K HA -0.533 nan 4.320 nan 0.000 0.508 10 K C 0.258 176.857 176.600 -0.002 0.000 0.426 10 K CA 2.897 59.186 56.287 0.003 0.000 1.827 10 K CB -1.017 31.485 32.500 0.003 0.000 0.800 10 K HN 0.421 8.677 8.250 0.010 0.000 1.232 11 T N -0.953 113.596 114.554 -0.008 0.000 2.852 11 T HA 0.003 nan 4.350 nan 0.000 0.256 11 T C 0.381 175.076 174.700 -0.008 0.000 1.038 11 T CA 2.016 64.108 62.100 -0.014 0.000 1.141 11 T CB 0.739 69.588 68.868 -0.032 0.000 0.869 11 T HN 0.033 8.230 8.240 -0.008 0.038 0.439 12 L N -0.045 121.176 121.223 -0.004 0.000 2.540 12 L HA 0.332 nan 4.340 nan 0.000 0.256 12 L C -2.371 174.509 176.870 0.015 0.000 1.001 12 L CA -0.395 54.449 54.840 0.006 0.000 0.843 12 L CB 4.134 46.198 42.059 0.009 0.000 1.436 12 L HN -0.039 8.189 8.230 -0.003 0.000 0.410 13 K N 1.076 121.488 120.400 0.020 0.000 2.376 13 K HA 0.542 nan 4.320 nan 0.000 0.257 13 K C -0.810 175.805 176.600 0.026 0.000 0.939 13 K CA -0.840 55.461 56.287 0.022 0.000 0.809 13 K CB 1.593 34.104 32.500 0.018 0.000 1.121 13 K HN 0.297 8.558 8.250 0.018 0.000 0.425 14 G N 4.976 113.793 108.800 0.028 0.000 2.315 14 G HA2 -0.054 nan 3.960 nan 0.000 0.294 14 G HA3 -0.054 nan 3.960 nan 0.000 0.294 14 G C -3.283 171.628 174.900 0.018 0.000 1.300 14 G CA 0.703 45.818 45.100 0.025 0.000 0.843 14 G HN 0.434 8.742 8.290 0.029 0.000 0.527 15 E N -0.859 119.345 120.200 0.006 0.000 2.241 15 E HA 0.629 nan 4.350 nan 0.000 0.263 15 E C -1.349 175.232 176.600 -0.032 0.000 0.882 15 E CA -1.010 55.381 56.400 -0.016 0.000 0.769 15 E CB 2.569 32.266 29.700 -0.006 0.000 1.185 15 E HN 0.067 8.433 8.360 0.010 0.000 0.415 16 T N 3.705 118.211 114.554 -0.080 0.000 2.812 16 T HA 0.421 nan 4.350 nan 0.000 0.282 16 T C -0.443 174.195 174.700 -0.103 0.000 0.990 16 T CA -1.164 60.868 62.100 -0.114 0.000 0.960 16 T CB 1.607 70.344 68.868 -0.219 0.000 0.948 16 T HN 0.421 8.596 8.240 -0.109 0.000 0.438 17 T N 7.469 121.995 114.554 -0.046 0.000 2.723 17 T HA 0.316 nan 4.350 nan 0.000 0.297 17 T C -0.324 174.389 174.700 0.022 0.000 0.925 17 T CA 0.566 62.673 62.100 0.011 0.000 1.030 17 T CB -0.028 68.849 68.868 0.015 0.000 0.905 17 T HN 0.502 8.717 8.240 -0.042 0.000 0.502 18 T N 8.730 123.351 114.554 0.112 0.000 2.779 18 T HA 0.294 nan 4.350 nan 0.000 0.280 18 T C -0.821 173.936 174.700 0.096 0.000 0.987 18 T CA -0.641 61.519 62.100 0.100 0.000 0.966 18 T CB 1.953 70.937 68.868 0.192 0.000 0.933 18 T HN 0.405 8.763 8.240 0.196 0.000 0.442 19 E N 7.814 128.036 120.200 0.036 0.000 1.795 19 E HA -0.045 nan 4.350 nan 0.000 0.261 19 E C -0.883 175.727 176.600 0.016 0.000 1.238 19 E CA 0.183 56.597 56.400 0.024 0.000 1.001 19 E CB -1.395 28.305 29.700 0.000 0.000 1.065 19 E HN 0.646 9.015 8.360 0.015 0.000 0.418 20 A N 3.701 126.558 122.820 0.062 0.000 2.308 20 A HA 0.070 nan 4.320 nan 0.000 0.217 20 A C 0.266 177.886 177.584 0.060 0.000 1.216 20 A CA -0.029 52.017 52.037 0.015 0.000 0.864 20 A CB 0.612 19.570 19.000 -0.069 0.000 0.902 20 A HN 0.319 8.529 8.150 0.129 0.017 0.499 21 V N -3.589 116.377 119.914 0.086 0.000 0.558 21 V HA -0.514 nan 4.120 nan 0.000 0.092 21 V C -0.534 175.644 176.094 0.140 0.000 2.022 21 V CA 2.837 65.170 62.300 0.055 0.000 3.478 21 V CB -0.770 31.059 31.823 0.011 0.000 0.770 21 V HN 0.205 8.435 8.190 0.067 0.000 0.801 22 D N -1.403 119.109 120.400 0.186 0.000 2.947 22 D HA 0.135 nan 4.640 nan 0.000 0.224 22 D C 0.380 176.709 176.300 0.048 0.000 1.230 22 D CA -0.918 53.214 54.000 0.219 0.000 0.871 22 D CB 3.149 43.996 40.800 0.078 0.000 1.671 22 D HN -0.456 7.920 8.370 0.087 0.047 0.507 23 A N 5.929 128.764 122.820 0.024 0.000 1.836 23 A HA -0.560 nan 4.320 nan 0.000 0.269 23 A C 0.912 178.281 177.584 -0.358 0.000 2.597 23 A CA 3.309 55.157 52.037 -0.316 0.000 0.810 23 A CB -0.357 18.571 19.000 -0.120 0.000 0.833 23 A HN 0.597 8.981 8.150 0.390 0.000 0.542 24 A N -3.186 119.517 122.820 -0.195 0.000 1.841 24 A HA -0.367 nan 4.320 nan 0.000 0.216 24 A C 2.153 179.595 177.584 -0.237 0.000 1.199 24 A CA 3.124 55.060 52.037 -0.167 0.000 0.621 24 A CB -0.877 18.073 19.000 -0.084 0.000 0.835 24 A HN -0.326 8.012 8.150 -0.112 -0.256 0.445 25 T N 1.162 115.584 114.554 -0.220 0.000 2.720 25 T HA -0.377 nan 4.350 nan 0.000 0.268 25 T C 1.897 176.340 174.700 -0.430 0.000 1.037 25 T CA 4.512 66.466 62.100 -0.244 0.000 1.144 25 T CB -0.592 68.174 68.868 -0.169 0.000 0.864 25 T HN -0.430 7.711 8.240 -0.165 0.000 0.444 26 A N -0.113 122.338 122.820 -0.614 0.000 2.019 26 A HA -0.292 nan 4.320 nan 0.000 0.219 26 A C 1.961 178.770 177.584 -1.291 0.000 1.164 26 A CA 3.208 54.557 52.037 -1.146 0.000 0.644 26 A CB -0.911 17.327 19.000 -1.270 0.000 0.805 26 A HN -0.191 7.656 8.150 -0.505 0.000 0.449 27 E N -1.338 118.343 120.200 -0.864 0.000 2.072 27 E HA -0.352 nan 4.350 nan 0.000 0.191 27 E C 2.485 178.712 176.600 -0.623 0.000 0.985 27 E CA 3.184 59.068 56.400 -0.861 0.000 0.801 27 E CB -0.303 29.105 29.700 -0.486 0.000 0.750 27 E HN -0.509 7.363 8.360 -0.661 0.092 0.452 28 K N -0.332 119.837 120.400 -0.385 0.000 2.097 28 K HA -0.204 nan 4.320 nan 0.000 0.205 28 K C 2.784 179.258 176.600 -0.210 0.000 1.050 28 K CA 3.371 59.531 56.287 -0.211 0.000 0.938 28 K CB 0.010 32.418 32.500 -0.152 0.000 0.718 28 K HN -0.698 7.327 8.250 -0.375 0.000 0.442 29 V N 0.231 119.949 119.914 -0.326 0.000 2.358 29 V HA -0.327 nan 4.120 nan 0.000 0.246 29 V C 2.125 178.149 176.094 -0.117 0.000 1.047 29 V CA 4.473 66.623 62.300 -0.249 0.000 1.035 29 V CB -0.659 30.939 31.823 -0.374 0.000 0.658 29 V HN 0.214 8.146 8.190 -0.429 0.000 0.452 30 F N -1.670 118.050 119.950 -0.384 0.000 2.293 30 F HA -0.155 nan 4.527 nan 0.000 0.297 30 F C 1.898 177.533 175.800 -0.275 0.000 1.089 30 F CA 0.396 58.144 58.000 -0.420 0.000 1.377 30 F CB -1.108 37.370 39.000 -0.869 0.000 1.051 30 F HN -0.276 7.546 8.300 -0.637 0.097 0.511 31 K N 0.138 120.472 120.400 -0.110 0.000 2.032 31 K HA -0.476 nan 4.320 nan 0.000 0.209 31 K C 2.049 178.726 176.600 0.128 0.000 1.048 31 K CA 3.809 60.174 56.287 0.130 0.000 0.927 31 K CB -0.416 32.236 32.500 0.254 0.000 0.712 31 K HN 0.176 8.259 8.250 -0.279 0.000 0.441 32 Q N -1.310 118.539 119.800 0.081 0.000 2.096 32 Q HA -0.347 nan 4.340 nan 0.000 0.204 32 Q C 2.311 178.376 176.000 0.108 0.000 0.982 32 Q CA 3.297 59.149 55.803 0.082 0.000 0.850 32 Q CB -0.015 28.759 28.738 0.059 0.000 0.901 32 Q HN -0.697 7.595 8.270 0.036 0.000 0.422 33 Y N 0.138 120.457 120.300 0.031 0.000 2.220 33 Y HA -0.381 nan 4.550 nan 0.000 0.291 33 Y C 1.374 177.288 175.900 0.023 0.000 1.129 33 Y CA 2.727 60.843 58.100 0.027 0.000 1.161 33 Y CB -0.140 38.341 38.460 0.036 0.000 0.997 33 Y HN -0.458 7.876 8.280 0.242 0.091 0.522 34 A N -0.819 122.004 122.820 0.004 0.000 1.851 34 A HA -0.481 nan 4.320 nan 0.000 0.216 34 A C 2.151 179.709 177.584 -0.043 0.000 1.195 34 A CA 3.305 55.327 52.037 -0.024 0.000 0.622 34 A CB -0.879 18.191 19.000 0.117 0.000 0.831 34 A HN 0.010 8.258 8.150 0.164 0.000 0.444 35 N N -3.377 115.333 118.700 0.018 0.000 2.309 35 N HA -0.260 nan 4.740 nan 0.000 0.182 35 N C 1.470 176.958 175.510 -0.036 0.000 1.018 35 N CA 2.582 55.638 53.050 0.010 0.000 0.876 35 N CB -0.151 38.361 38.487 0.042 0.000 0.972 35 N HN -0.192 8.228 8.380 0.068 0.000 0.434 36 D N -1.046 119.312 120.400 -0.070 0.000 2.144 36 D HA -0.107 nan 4.640 nan 0.000 0.199 36 D C 0.810 177.022 176.300 -0.147 0.000 0.984 36 D CA 2.145 56.088 54.000 -0.095 0.000 0.834 36 D CB 0.152 40.893 40.800 -0.099 0.000 0.955 36 D HN -0.006 8.316 8.370 -0.058 0.014 0.465 37 N N -3.570 114.990 118.700 -0.233 0.000 2.356 37 N HA 0.101 nan 4.740 nan 0.000 0.178 37 N C 0.462 175.898 175.510 -0.122 0.000 1.075 37 N CA 1.005 53.921 53.050 -0.224 0.000 0.889 37 N CB 2.497 40.755 38.487 -0.381 0.000 0.999 37 N HN -0.335 7.778 8.380 -0.288 0.095 0.464 38 G N -1.286 107.462 108.800 -0.086 0.000 2.617 38 G HA2 -0.270 nan 3.960 nan 0.000 0.197 38 G HA3 -0.270 nan 3.960 nan 0.000 0.197 38 G C -1.032 173.857 174.900 -0.017 0.000 1.017 38 G CA 0.213 45.288 45.100 -0.042 0.000 0.713 38 G HN 0.104 8.241 8.290 -0.096 0.095 0.481 39 V N 3.498 123.402 119.914 -0.016 0.000 2.162 39 V HA 0.093 nan 4.120 nan 0.000 0.255 39 V C -1.167 174.967 176.094 0.067 0.000 1.304 39 V CA -0.786 61.528 62.300 0.023 0.000 1.198 39 V CB -2.001 29.838 31.823 0.027 0.000 1.333 39 V HN -0.444 7.718 8.190 -0.048 0.000 0.493 40 D N 4.940 125.374 120.400 0.057 0.000 2.312 40 D HA 0.096 nan 4.640 nan 0.000 0.252 40 D C -0.412 175.923 176.300 0.059 0.000 1.150 40 D CA 0.320 54.367 54.000 0.078 0.000 0.870 40 D CB 1.495 42.324 40.800 0.047 0.000 1.153 40 D HN -0.081 8.247 8.370 0.032 0.061 0.457 41 G N 2.445 111.286 108.800 0.068 0.000 2.485 41 G HA2 0.046 nan 3.960 nan 0.000 0.182 41 G HA3 0.046 nan 3.960 nan 0.000 0.182 41 G C -1.914 172.984 174.900 -0.004 0.000 1.172 41 G CA 0.202 45.322 45.100 0.032 0.000 0.996 41 G HN -0.335 8.015 8.290 0.100 0.000 0.496 42 E N 0.217 120.445 120.200 0.047 0.000 2.231 42 E HA 0.257 nan 4.350 nan 0.000 0.277 42 E C -1.248 175.484 176.600 0.220 0.000 0.999 42 E CA -1.468 54.945 56.400 0.022 0.000 0.827 42 E CB 2.197 31.911 29.700 0.023 0.000 1.101 42 E HN 0.146 8.559 8.360 0.089 0.000 0.393 43 W N 2.569 123.910 121.300 0.068 0.000 2.433 43 W HA 0.460 nan 4.660 nan 0.000 0.315 43 W C -0.110 176.341 176.519 -0.114 0.000 1.087 43 W CA -2.343 55.042 57.345 0.066 0.000 1.205 43 W CB 0.660 30.228 29.460 0.181 0.000 1.288 43 W HN 0.146 8.403 8.180 0.128 0.000 0.504 44 T N 1.441 115.972 114.554 -0.039 0.000 2.924 44 T HA 0.448 nan 4.350 nan 0.000 0.291 44 T C -2.852 171.568 174.700 -0.467 0.000 1.045 44 T CA -1.802 60.199 62.100 -0.166 0.000 1.015 44 T CB 2.903 71.734 68.868 -0.061 0.000 1.103 44 T HN 0.783 9.015 8.240 -0.013 0.000 0.496 45 Y N 0.881 120.912 120.300 -0.449 0.000 2.504 45 Y HA 0.584 nan 4.550 nan 0.000 0.344 45 Y C -2.391 173.421 175.900 -0.148 0.000 1.023 45 Y CA -1.123 56.730 58.100 -0.412 0.000 1.020 45 Y CB 3.372 41.560 38.460 -0.453 0.000 1.282 45 Y HN 0.034 8.264 8.280 -0.085 0.000 0.454 46 D N 5.454 125.564 120.400 -0.484 0.000 2.629 46 D HA 0.297 nan 4.640 nan 0.000 0.250 46 D C -0.353 175.512 176.300 -0.725 0.000 1.126 46 D CA -2.049 51.648 54.000 -0.505 0.000 0.852 46 D CB 3.106 43.776 40.800 -0.215 0.000 1.335 46 D HN 0.730 8.796 8.370 -0.329 0.106 0.518 47 D N 6.457 126.469 120.400 -0.647 0.000 2.084 47 D HA -0.257 nan 4.640 nan 0.000 0.194 47 D C 1.488 177.711 176.300 -0.128 0.000 0.990 47 D CA 3.971 57.749 54.000 -0.370 0.000 0.826 47 D CB 0.269 40.971 40.800 -0.164 0.000 0.971 47 D HN 0.511 8.592 8.370 -0.482 0.000 0.453 48 A N -2.015 120.743 122.820 -0.104 0.000 1.972 48 A HA -0.102 nan 4.320 nan 0.000 0.219 48 A C 0.414 177.979 177.584 -0.032 0.000 1.169 48 A CA 2.629 54.636 52.037 -0.050 0.000 0.635 48 A CB -0.034 18.939 19.000 -0.045 0.000 0.810 48 A HN -0.527 7.781 8.150 -0.136 -0.239 0.446 49 T N -8.543 105.989 114.554 -0.037 0.000 3.086 49 T HA 0.083 nan 4.350 nan 0.000 0.250 49 T C 0.630 175.356 174.700 0.042 0.000 1.074 49 T CA -0.897 61.199 62.100 -0.005 0.000 0.988 49 T CB -0.826 68.034 68.868 -0.014 0.000 0.988 49 T HN -0.437 7.732 8.240 -0.071 0.028 0.530 50 K N -0.878 119.567 120.400 0.075 0.000 3.035 50 K HA -0.522 nan 4.320 nan 0.000 0.262 50 K C -1.632 175.195 176.600 0.378 0.000 1.024 50 K CA 0.980 57.419 56.287 0.254 0.000 0.748 50 K CB -2.602 29.967 32.500 0.115 0.000 1.247 50 K HN -0.052 8.029 8.250 0.024 0.183 0.482 51 T N 0.298 114.995 114.554 0.238 0.000 2.792 51 T HA 0.726 nan 4.350 nan 0.000 0.280 51 T C -1.969 172.904 174.700 0.288 0.000 0.990 51 T CA 0.113 62.337 62.100 0.207 0.000 0.960 51 T CB 2.320 71.231 68.868 0.070 0.000 0.939 51 T HN -0.179 8.112 8.240 0.086 0.000 0.439 52 F N 8.049 128.111 119.950 0.187 0.000 2.482 52 F HA 0.584 nan 4.527 nan 0.000 0.331 52 F C -2.307 173.497 175.800 0.006 0.000 1.115 52 F CA -1.834 56.259 58.000 0.156 0.000 0.955 52 F CB 3.979 43.053 39.000 0.123 0.000 1.136 52 F HN 0.788 9.282 8.300 0.324 0.000 0.452 53 T N 8.052 122.652 114.554 0.077 0.000 2.797 53 T HA 0.536 nan 4.350 nan 0.000 0.279 53 T C -1.547 173.291 174.700 0.229 0.000 0.991 53 T CA -0.967 61.208 62.100 0.125 0.000 0.979 53 T CB 1.115 70.013 68.868 0.049 0.000 0.943 53 T HN 0.619 8.625 8.240 -0.200 0.114 0.444 54 V N 7.484 127.539 119.914 0.235 0.000 2.348 54 V HA 0.537 nan 4.120 nan 0.000 0.270 54 V C -1.030 175.167 176.094 0.173 0.000 1.037 54 V CA -0.765 61.703 62.300 0.281 0.000 0.872 54 V CB -0.356 31.632 31.823 0.275 0.000 1.002 54 V HN 0.732 9.026 8.190 0.174 0.000 0.464 55 T N 10.203 124.856 114.554 0.166 0.000 2.895 55 T HA 0.535 nan 4.350 nan 0.000 0.283 55 T C -0.663 174.085 174.700 0.079 0.000 1.014 55 T CA -0.943 61.215 62.100 0.097 0.000 1.037 55 T CB 2.170 71.085 68.868 0.078 0.000 1.006 55 T HN 0.913 9.279 8.240 0.210 0.000 0.468 56 E N 0.000 120.232 120.200 0.053 0.000 0.000 56 E HA 0.000 nan 4.350 nan 0.000 0.000 56 E CA 0.000 56.422 56.400 0.037 0.000 0.000 56 E CB 0.000 29.716 29.700 0.027 0.000 0.000 56 E HN 0.000 8.390 8.360 0.049 0.000 0.000