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 3e7k_1_H DATA FIRST_RESID 1 DATA SEQUENCE GAGSRVTFER VEQMSIQIKE VGDRVNYIKR SLQSLDSQIG HLQDLSALTV DATA SEQUENCE DTLKTL 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 A N -0.231 122.597 122.820 0.014 0.000 1.892 2 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 2 A C 2.635 180.234 177.584 0.025 0.000 1.188 2 A CA 3.164 55.212 52.037 0.018 0.000 0.631 2 A CB -1.319 17.689 19.000 0.014 0.000 0.822 2 A HN 1.776 nan 8.150 nan 0.000 0.447 3 G N -1.336 107.477 108.800 0.022 0.000 2.418 3 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 3 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 3 G C 1.881 176.802 174.900 0.036 0.000 1.158 3 G CA 1.345 46.460 45.100 0.025 0.000 0.771 3 G HN 0.490 nan 8.290 nan 0.000 0.545 4 S N -0.484 115.238 115.700 0.037 0.000 2.371 4 S HA -0.004 4.465 4.470 -0.000 0.000 0.224 4 S C 2.473 177.124 174.600 0.085 0.000 1.029 4 S CA 0.680 58.912 58.200 0.053 0.000 0.978 4 S CB -0.179 63.041 63.200 0.034 0.000 0.833 4 S HN 0.221 nan 8.310 nan 0.000 0.466 5 R N 1.524 122.065 120.500 0.069 0.000 2.094 5 R HA -0.039 4.301 4.340 -0.000 0.000 0.239 5 R C 2.238 178.621 176.300 0.139 0.000 1.137 5 R CA 1.677 57.835 56.100 0.097 0.000 0.943 5 R CB -1.368 28.966 30.300 0.057 0.000 0.850 5 R HN 0.351 nan 8.270 nan 0.000 0.433 6 V N 0.647 120.612 119.914 0.086 0.000 2.427 6 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 6 V C 1.861 177.990 176.094 0.059 0.000 1.051 6 V CA 2.455 64.794 62.300 0.066 0.000 1.048 6 V CB -0.474 31.371 31.823 0.037 0.000 0.666 6 V HN 0.465 nan 8.190 nan 0.000 0.456 7 T N 0.361 114.956 114.554 0.068 0.000 2.720 7 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 7 T C 1.569 176.306 174.700 0.061 0.000 1.037 7 T CA 2.185 64.317 62.100 0.055 0.000 1.144 7 T CB -0.463 68.440 68.868 0.059 0.000 0.864 7 T HN 0.629 nan 8.240 nan 0.000 0.444 8 F N 2.052 122.003 119.950 0.001 0.000 2.095 8 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 8 F C 2.238 178.039 175.800 0.001 0.000 1.104 8 F CA 1.466 59.467 58.000 0.001 0.000 1.232 8 F CB -0.367 38.634 39.000 0.001 0.000 0.987 8 F HN 0.188 nan 8.300 nan 0.000 0.475 9 E N -0.098 120.017 120.200 -0.141 0.000 2.077 9 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 9 E C 2.355 178.822 176.600 -0.222 0.000 0.989 9 E CA 1.171 57.449 56.400 -0.202 0.000 0.800 9 E CB -0.164 29.552 29.700 0.026 0.000 0.746 9 E HN 0.448 nan 8.360 nan 0.000 0.452 10 R N 0.313 120.734 120.500 -0.133 0.000 2.066 10 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 10 R C 2.468 178.684 176.300 -0.140 0.000 1.131 10 R CA 1.143 57.181 56.100 -0.103 0.000 0.955 10 R CB -0.323 29.946 30.300 -0.053 0.000 0.851 10 R HN 0.040 nan 8.270 nan 0.000 0.432 11 V N 1.171 120.982 119.914 -0.171 0.000 2.343 11 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 11 V C 2.292 178.249 176.094 -0.229 0.000 1.051 11 V CA 2.053 64.253 62.300 -0.167 0.000 1.036 11 V CB -0.527 31.219 31.823 -0.128 0.000 0.654 11 V HN 0.414 nan 8.190 nan 0.000 0.451 12 E N -0.276 119.676 120.200 -0.413 0.000 2.058 12 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 12 E C 2.312 178.792 176.600 -0.201 0.000 0.997 12 E CA 1.457 57.639 56.400 -0.362 0.000 0.801 12 E CB -0.069 29.288 29.700 -0.571 0.000 0.746 12 E HN 0.534 nan 8.360 nan 0.000 0.450 13 Q N -0.217 119.476 119.800 -0.178 0.000 2.170 13 Q HA -0.133 4.206 4.340 -0.000 0.000 0.203 13 Q C 2.175 178.128 176.000 -0.078 0.000 0.976 13 Q CA 1.199 56.940 55.803 -0.103 0.000 0.858 13 Q CB -0.206 28.481 28.738 -0.084 0.000 0.907 13 Q HN 0.492 nan 8.270 nan 0.000 0.433 14 M N 0.388 119.938 119.600 -0.084 0.000 2.117 14 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 14 M C 2.378 178.648 176.300 -0.051 0.000 1.065 14 M CA 1.809 57.074 55.300 -0.059 0.000 1.114 14 M CB -0.360 32.206 32.600 -0.056 0.000 1.361 14 M HN 0.226 nan 8.290 nan 0.000 0.408 15 S N 0.820 116.482 115.700 -0.064 0.000 2.368 15 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 15 S C 1.722 176.301 174.600 -0.035 0.000 1.030 15 S CA 1.134 59.306 58.200 -0.047 0.000 0.999 15 S CB -0.988 62.179 63.200 -0.055 0.000 0.844 15 S HN 0.485 nan 8.310 nan 0.000 0.459 16 I N 1.882 122.427 120.570 -0.041 0.000 2.179 16 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 16 I C 3.037 179.141 176.117 -0.020 0.000 1.088 16 I CA 1.612 62.895 61.300 -0.028 0.000 1.357 16 I CB -0.636 37.345 38.000 -0.032 0.000 1.051 16 I HN 0.384 nan 8.210 nan 0.000 0.409 17 Q N 0.756 120.541 119.800 -0.025 0.000 2.124 17 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 17 Q C 2.394 178.386 176.000 -0.013 0.000 0.977 17 Q CA 1.446 57.237 55.803 -0.019 0.000 0.850 17 Q CB -0.157 28.567 28.738 -0.022 0.000 0.901 17 Q HN 0.533 nan 8.270 nan 0.000 0.429 18 I N 1.107 121.668 120.570 -0.015 0.000 2.151 18 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 18 I C 2.580 178.697 176.117 -0.001 0.000 1.080 18 I CA 1.350 62.644 61.300 -0.009 0.000 1.339 18 I CB -0.318 37.675 38.000 -0.011 0.000 1.039 18 I HN 0.162 nan 8.210 nan 0.000 0.409 19 K N 0.997 121.396 120.400 -0.001 0.000 2.097 19 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 19 K C 1.920 178.529 176.600 0.015 0.000 1.050 19 K CA 1.504 57.795 56.287 0.007 0.000 0.938 19 K CB -0.003 32.500 32.500 0.005 0.000 0.718 19 K HN 0.378 nan 8.250 nan 0.000 0.442 20 E N 0.074 120.279 120.200 0.009 0.000 2.110 20 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 20 E C 1.975 178.585 176.600 0.016 0.000 0.988 20 E CA 1.136 57.543 56.400 0.011 0.000 0.804 20 E CB 0.133 29.831 29.700 -0.002 0.000 0.745 20 E HN 0.086 nan 8.360 nan 0.000 0.458 21 V N 0.653 120.574 119.914 0.011 0.000 2.307 21 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 21 V C 2.331 178.441 176.094 0.025 0.000 1.045 21 V CA 1.950 64.258 62.300 0.014 0.000 1.024 21 V CB -0.951 30.875 31.823 0.006 0.000 0.651 21 V HN 0.404 nan 8.190 nan 0.000 0.449 22 G N -0.083 108.731 108.800 0.023 0.000 2.491 22 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 22 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 22 G C 1.221 176.151 174.900 0.049 0.000 1.180 22 G CA 1.318 46.435 45.100 0.027 0.000 0.774 22 G HN 0.500 nan 8.290 nan 0.000 0.562 23 D N 0.217 120.657 120.400 0.068 0.000 2.104 23 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 23 D C 2.649 179.074 176.300 0.208 0.000 0.994 23 D CA 0.776 54.854 54.000 0.130 0.000 0.830 23 D CB -0.274 40.609 40.800 0.137 0.000 0.959 23 D HN 0.240 nan 8.370 nan 0.000 0.452 24 R N 0.046 120.626 120.500 0.134 0.000 2.096 24 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 24 R C 2.315 178.689 176.300 0.123 0.000 1.127 24 R CA 0.481 56.655 56.100 0.123 0.000 0.968 24 R CB -0.273 30.050 30.300 0.037 0.000 0.861 24 R HN 0.075 nan 8.270 nan 0.000 0.440 25 V N 1.689 121.651 119.914 0.079 0.000 2.407 25 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 25 V C 1.653 177.781 176.094 0.057 0.000 1.055 25 V CA 1.667 64.001 62.300 0.055 0.000 1.049 25 V CB -0.426 31.416 31.823 0.032 0.000 0.662 25 V HN 0.389 nan 8.190 nan 0.000 0.455 26 N N -1.018 117.717 118.700 0.057 0.000 2.270 26 N HA -0.118 4.621 4.740 -0.000 0.000 0.181 26 N C 1.752 177.242 175.510 -0.032 0.000 1.016 26 N CA 1.230 54.278 53.050 -0.003 0.000 0.870 26 N CB -0.282 38.178 38.487 -0.044 0.000 0.979 26 N HN 0.526 nan 8.380 nan 0.000 0.431 27 Y N 1.402 121.700 120.300 -0.004 0.000 2.242 27 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 27 Y C 2.282 178.179 175.900 -0.005 0.000 1.137 27 Y CA 0.795 58.893 58.100 -0.004 0.000 1.181 27 Y CB -0.175 38.283 38.460 -0.004 0.000 0.989 27 Y HN -0.026 nan 8.280 nan 0.000 0.527 28 I N -0.136 120.526 120.570 0.155 0.000 2.315 28 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 28 I C 2.566 178.710 176.117 0.044 0.000 1.117 28 I CA 1.297 62.647 61.300 0.083 0.000 1.404 28 I CB -0.322 37.713 38.000 0.059 0.000 1.071 28 I HN 0.114 nan 8.210 nan 0.000 0.419 29 K N 1.442 121.858 120.400 0.027 0.000 2.026 29 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 29 K C 2.261 178.856 176.600 -0.009 0.000 1.048 29 K CA 1.458 57.747 56.287 0.002 0.000 0.929 29 K CB -0.047 32.448 32.500 -0.008 0.000 0.713 29 K HN 0.254 nan 8.250 nan 0.000 0.439 30 R N 0.175 120.661 120.500 -0.024 0.000 2.120 30 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 30 R C 2.494 178.791 176.300 -0.006 0.000 1.123 30 R CA 1.281 57.359 56.100 -0.036 0.000 0.975 30 R CB -0.168 30.079 30.300 -0.087 0.000 0.866 30 R HN 0.152 nan 8.270 nan 0.000 0.446 31 S N 1.303 117.016 115.700 0.022 0.000 2.370 31 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 31 S C 1.922 176.527 174.600 0.009 0.000 1.033 31 S CA 1.075 59.291 58.200 0.027 0.000 1.011 31 S CB -0.127 63.099 63.200 0.043 0.000 0.852 31 S HN 0.217 nan 8.310 nan 0.000 0.457 32 L N 1.091 122.317 121.223 0.005 0.000 2.141 32 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 32 L C 2.658 179.519 176.870 -0.015 0.000 1.094 32 L CA 1.043 55.880 54.840 -0.004 0.000 0.763 32 L CB -0.421 41.636 42.059 -0.004 0.000 0.908 32 L HN 0.337 nan 8.230 nan 0.000 0.437 33 Q N -1.192 118.598 119.800 -0.016 0.000 2.124 33 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 33 Q C 2.461 178.444 176.000 -0.028 0.000 0.977 33 Q CA 1.783 57.572 55.803 -0.024 0.000 0.850 33 Q CB -0.155 28.569 28.738 -0.024 0.000 0.901 33 Q HN 0.366 nan 8.270 nan 0.000 0.429 34 S N 0.486 116.175 115.700 -0.020 0.000 2.355 34 S HA -0.124 4.345 4.470 -0.000 0.000 0.222 34 S C 1.833 176.416 174.600 -0.029 0.000 1.031 34 S CA 0.774 58.964 58.200 -0.018 0.000 0.993 34 S CB -0.201 62.998 63.200 -0.002 0.000 0.859 34 S HN 0.320 nan 8.310 nan 0.000 0.453 35 L N 2.304 123.513 121.223 -0.023 0.000 2.042 35 L HA -0.101 4.238 4.340 -0.000 0.000 0.210 35 L C 1.972 178.812 176.870 -0.050 0.000 1.076 35 L CA 2.701 57.525 54.840 -0.027 0.000 0.749 35 L CB -1.097 40.953 42.059 -0.015 0.000 0.893 35 L HN 0.429 nan 8.230 nan 0.000 0.432 36 D N -1.622 118.746 120.400 -0.052 0.000 2.144 36 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 36 D C 2.265 178.495 176.300 -0.117 0.000 0.978 36 D CA 1.374 55.334 54.000 -0.066 0.000 0.833 36 D CB -0.130 40.640 40.800 -0.050 0.000 0.961 36 D HN 0.418 nan 8.370 nan 0.000 0.470 37 S N -0.820 114.797 115.700 -0.138 0.000 2.383 37 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 37 S C 2.010 176.343 174.600 -0.445 0.000 1.026 37 S CA 1.615 59.664 58.200 -0.252 0.000 0.981 37 S CB -0.538 62.572 63.200 -0.149 0.000 0.818 37 S HN 0.459 nan 8.310 nan 0.000 0.472 38 Q N 0.107 119.768 119.800 -0.232 0.000 2.167 38 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 38 Q C 1.886 177.807 176.000 -0.131 0.000 0.970 38 Q CA 1.651 57.359 55.803 -0.157 0.000 0.855 38 Q CB -0.259 28.455 28.738 -0.041 0.000 0.911 38 Q HN 0.711 nan 8.270 nan 0.000 0.438 39 I N 0.163 120.661 120.570 -0.120 0.000 2.406 39 I HA -0.070 4.100 4.170 -0.000 0.000 0.249 39 I C 2.278 178.348 176.117 -0.078 0.000 1.122 39 I CA 0.813 62.072 61.300 -0.070 0.000 1.431 39 I CB -0.494 37.477 38.000 -0.049 0.000 1.087 39 I HN 0.395 nan 8.210 nan 0.000 0.424 40 G N 0.295 109.006 108.800 -0.149 0.000 2.469 40 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 40 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 40 G C 1.385 176.276 174.900 -0.015 0.000 1.150 40 G CA 1.104 46.137 45.100 -0.112 0.000 0.763 40 G HN 0.491 nan 8.290 nan 0.000 0.561 41 H N -0.914 118.157 119.070 0.001 0.000 2.436 41 H HA 0.104 4.660 4.556 0.000 0.000 0.294 41 H C 2.321 177.650 175.328 0.001 0.000 1.048 41 H CA 0.487 56.535 56.048 0.001 0.000 1.353 41 H CB 0.142 29.904 29.762 0.001 0.000 1.414 41 H HN 0.307 nan 8.280 nan 0.000 0.536 42 L N 1.175 122.453 121.223 0.091 0.000 2.109 42 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 42 L C 2.333 179.226 176.870 0.038 0.000 1.086 42 L CA 1.528 56.399 54.840 0.052 0.000 0.760 42 L CB -0.463 41.612 42.059 0.027 0.000 0.910 42 L HN 0.109 nan 8.230 nan 0.000 0.437 43 Q N -0.160 119.657 119.800 0.028 0.000 2.084 43 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 43 Q C 1.968 177.986 176.000 0.030 0.000 0.978 43 Q CA 2.262 58.077 55.803 0.021 0.000 0.844 43 Q CB -0.437 28.309 28.738 0.012 0.000 0.898 43 Q HN 0.663 nan 8.270 nan 0.000 0.426 44 D N -1.095 119.334 120.400 0.048 0.000 2.178 44 D HA -0.148 4.492 4.640 -0.000 0.000 0.202 44 D C 1.685 178.004 176.300 0.033 0.000 0.974 44 D CA 0.849 54.876 54.000 0.044 0.000 0.841 44 D CB -0.115 40.720 40.800 0.059 0.000 0.953 44 D HN 0.336 nan 8.370 nan 0.000 0.478 45 L N 0.288 121.533 121.223 0.038 0.000 2.056 45 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 45 L C 2.243 179.124 176.870 0.018 0.000 1.078 45 L CA 2.180 57.035 54.840 0.026 0.000 0.749 45 L CB -0.910 41.167 42.059 0.029 0.000 0.901 45 L HN 0.150 nan 8.230 nan 0.000 0.433 46 S N -0.325 115.386 115.700 0.019 0.000 2.368 46 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 46 S C 2.159 176.766 174.600 0.011 0.000 1.029 46 S CA 0.827 59.035 58.200 0.013 0.000 0.988 46 S CB -1.152 62.055 63.200 0.012 0.000 0.838 46 S HN 0.518 nan 8.310 nan 0.000 0.462 47 A N 2.091 124.919 122.820 0.013 0.000 1.908 47 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 47 A C 2.274 179.863 177.584 0.009 0.000 1.181 47 A CA 1.657 53.701 52.037 0.010 0.000 0.627 47 A CB -0.934 18.073 19.000 0.012 0.000 0.818 47 A HN 0.569 nan 8.150 nan 0.000 0.445 48 L N -0.424 120.804 121.223 0.010 0.000 2.046 48 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 48 L C 2.386 179.259 176.870 0.006 0.000 1.077 48 L CA 2.803 57.647 54.840 0.007 0.000 0.747 48 L CB -0.897 41.166 42.059 0.007 0.000 0.896 48 L HN 0.337 nan 8.230 nan 0.000 0.432 49 T N -0.991 113.567 114.554 0.006 0.000 2.746 49 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 49 T C 1.944 176.647 174.700 0.005 0.000 1.039 49 T CA 1.652 63.755 62.100 0.005 0.000 1.142 49 T CB -0.388 68.484 68.868 0.006 0.000 0.866 49 T HN 0.216 nan 8.240 nan 0.000 0.444 50 V N 1.895 121.813 119.914 0.005 0.000 2.427 50 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 50 V C 2.379 178.475 176.094 0.004 0.000 1.051 50 V CA 1.622 63.925 62.300 0.004 0.000 1.048 50 V CB -0.559 31.267 31.823 0.005 0.000 0.666 50 V HN 0.411 nan 8.190 nan 0.000 0.456 51 D N 0.011 120.414 120.400 0.004 0.000 2.116 51 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 51 D C 2.285 178.587 176.300 0.002 0.000 0.998 51 D CA 2.076 56.078 54.000 0.003 0.000 0.836 51 D CB -0.367 40.435 40.800 0.003 0.000 0.951 51 D HN 0.392 nan 8.370 nan 0.000 0.449 52 T N 0.811 115.367 114.554 0.002 0.000 2.857 52 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 52 T C 2.223 176.924 174.700 0.002 0.000 1.048 52 T CA 0.306 62.407 62.100 0.002 0.000 1.139 52 T CB -0.174 68.695 68.868 0.002 0.000 0.874 52 T HN 0.092 nan 8.240 nan 0.000 0.455 53 L N 0.577 121.801 121.223 0.002 0.000 2.131 53 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 53 L C 2.449 179.320 176.870 0.002 0.000 1.092 53 L CA 1.295 56.136 54.840 0.002 0.000 0.759 53 L CB -0.419 41.642 42.059 0.002 0.000 0.903 53 L HN 0.194 nan 8.230 nan 0.000 0.435 54 K N -1.212 119.189 120.400 0.002 0.000 2.360 54 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 54 K C 1.809 178.410 176.600 0.001 0.000 1.046 54 K CA 1.201 57.489 56.287 0.002 0.000 0.945 54 K CB -0.100 32.401 32.500 0.002 0.000 0.750 54 K HN 0.173 nan 8.250 nan 0.000 0.464 55 T N 0.352 114.907 114.554 0.001 0.000 3.014 55 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 55 T C 0.499 175.199 174.700 0.001 0.000 1.060 55 T CA -0.021 62.080 62.100 0.001 0.000 1.040 55 T CB 0.262 69.130 68.868 0.001 0.000 0.971 55 T HN -0.036 nan 8.240 nan 0.000 0.497 56 L N 0.000 121.224 121.223 0.001 0.000 0.000 56 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 L CA 0.000 54.840 54.840 0.001 0.000 0.000 56 L CB 0.000 42.060 42.059 0.001 0.000 0.000 56 L HN 0.000 nan 8.230 nan 0.000 0.000