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 1g6x_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY AGAcRARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.190 176.300 -0.184 0.000 0.893 1 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 1 R CB 0.000 30.166 30.300 -0.224 0.000 0.687 2 P HA 0.167 nan 4.420 nan 0.000 0.268 2 P C -0.312 176.802 177.300 -0.309 0.000 1.204 2 P CA -0.298 62.600 63.100 -0.337 0.000 0.768 2 P CB 0.680 31.996 31.700 -0.641 0.000 0.842 3 D N 1.387 121.705 120.400 -0.137 0.000 2.149 3 D HA -0.161 4.480 4.640 0.000 0.000 0.198 3 D C 1.521 177.828 176.300 0.011 0.000 0.990 3 D CA 1.288 55.266 54.000 -0.037 0.000 0.839 3 D CB -0.438 40.380 40.800 0.030 0.000 0.948 3 D HN 0.535 nan 8.370 nan 0.000 0.460 4 F N 0.037 120.013 119.950 0.043 0.000 2.451 4 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 4 F C 1.986 177.847 175.800 0.102 0.000 1.101 4 F CA -0.081 57.948 58.000 0.049 0.000 1.436 4 F CB -1.269 37.747 39.000 0.027 0.000 1.074 4 F HN -0.083 nan 8.300 nan 0.000 0.553 5 c N 1.347 119.848 118.600 -0.166 0.000 2.437 5 c HA 0.027 4.598 4.570 0.000 0.000 0.283 5 c C 2.594 176.831 174.090 0.244 0.000 1.424 5 c CA 0.483 56.844 56.329 0.054 0.000 1.782 5 c CB -1.592 40.798 42.510 -0.201 0.000 1.833 5 c HN 0.597 nan 8.230 nan 0.000 0.532 6 L N 0.058 121.374 121.223 0.154 0.000 2.567 6 L HA 0.102 4.443 4.340 0.000 0.000 0.225 6 L C 0.876 177.830 176.870 0.141 0.000 1.119 6 L CA 0.464 55.399 54.840 0.157 0.000 0.871 6 L CB -0.431 41.684 42.059 0.094 0.000 1.036 6 L HN 0.312 nan 8.230 nan 0.000 0.459 7 E N 2.071 122.362 120.200 0.151 0.000 2.366 7 E HA 0.190 4.541 4.350 0.000 0.000 0.266 7 E C -2.068 174.580 176.600 0.080 0.000 1.051 7 E CA -1.870 54.592 56.400 0.103 0.000 0.884 7 E CB 0.261 30.019 29.700 0.097 0.000 1.006 7 E HN -0.020 nan 8.360 nan 0.000 0.417 8 P HA 0.115 nan 4.420 nan 0.000 0.269 8 P C -2.388 174.785 177.300 -0.212 0.000 1.215 8 P CA -1.046 62.002 63.100 -0.087 0.000 0.780 8 P CB -0.408 31.248 31.700 -0.074 0.000 0.898 9 P HA 0.057 nan 4.420 nan 0.000 0.269 9 P C -1.253 175.784 177.300 -0.438 0.000 1.209 9 P CA 0.258 62.821 63.100 -0.895 0.000 0.776 9 P CB 0.254 30.777 31.700 -1.961 0.000 0.876 10 Y N 1.491 121.561 120.300 -0.383 0.000 2.426 10 Y HA 0.493 5.043 4.550 0.001 0.000 0.325 10 Y C 0.984 177.032 175.900 0.247 0.000 0.989 10 Y CA -0.644 57.426 58.100 -0.049 0.000 1.284 10 Y CB 1.128 39.580 38.460 -0.013 0.000 1.104 10 Y HN 0.497 nan 8.280 nan 0.000 0.481 11 A N 4.214 126.967 122.820 -0.110 0.000 1.929 11 A HA 0.364 4.684 4.320 0.000 0.000 0.216 11 A C 1.519 178.960 177.584 -0.238 0.000 1.176 11 A CA 1.278 53.338 52.037 0.038 0.000 0.628 11 A CB -1.222 17.773 19.000 -0.008 0.000 0.816 11 A HN 1.652 nan 8.150 nan 0.000 0.444 12 G N -2.479 105.803 108.800 -0.862 0.000 2.796 12 G HA2 0.159 4.119 3.960 0.000 0.000 0.226 12 G HA3 0.159 4.119 3.960 0.000 0.000 0.226 12 G C 0.801 175.530 174.900 -0.286 0.000 1.381 12 G CA 0.210 44.913 45.100 -0.662 0.000 0.867 12 G HN 1.451 nan 8.290 nan 0.000 0.552 13 A N -1.163 121.573 122.820 -0.140 0.000 2.132 13 A HA 0.452 4.772 4.320 0.000 0.000 0.213 13 A C 1.719 179.245 177.584 -0.095 0.000 1.154 13 A CA 1.763 53.746 52.037 -0.090 0.000 0.753 13 A CB -0.275 18.709 19.000 -0.028 0.000 0.826 13 A HN 1.411 nan 8.150 nan 0.000 0.469 14 c N -0.773 117.752 118.600 -0.124 0.000 2.563 14 c HA 0.336 4.906 4.570 0.000 0.000 0.358 14 c C 1.618 175.619 174.090 -0.148 0.000 1.336 14 c CA -0.359 55.892 56.329 -0.130 0.000 2.454 14 c CB 0.021 42.442 42.510 -0.147 0.000 2.448 14 c HN 0.538 nan 8.230 nan 0.000 0.670 15 R N 0.269 120.695 120.500 -0.123 0.000 2.546 15 R HA 0.299 4.640 4.340 0.000 0.000 0.320 15 R C 0.307 176.540 176.300 -0.110 0.000 1.021 15 R CA -0.154 55.883 56.100 -0.104 0.000 1.088 15 R CB 0.105 30.362 30.300 -0.072 0.000 1.278 15 R HN 0.764 nan 8.270 nan 0.000 0.557 16 A N 1.325 124.056 122.820 -0.147 0.000 2.313 16 A HA 0.410 4.730 4.320 0.000 0.000 0.261 16 A C -0.117 177.383 177.584 -0.140 0.000 1.090 16 A CA -0.302 51.652 52.037 -0.138 0.000 0.807 16 A CB 0.413 19.315 19.000 -0.163 0.000 1.055 16 A HN 0.277 nan 8.150 nan 0.000 0.492 17 R N 0.408 120.845 120.500 -0.106 0.000 2.363 17 R HA 0.475 4.815 4.340 0.000 0.000 0.297 17 R C -1.520 174.732 176.300 -0.080 0.000 1.208 17 R CA 0.186 56.231 56.100 -0.091 0.000 1.121 17 R CB 0.849 31.111 30.300 -0.064 0.000 1.124 17 R HN 0.601 nan 8.270 nan 0.000 0.561 18 I N 3.775 124.289 120.570 -0.093 0.000 2.389 18 I HA 0.335 4.505 4.170 0.000 0.000 0.288 18 I C -0.142 175.922 176.117 -0.088 0.000 0.999 18 I CA -1.002 60.268 61.300 -0.050 0.000 1.129 18 I CB 1.577 39.584 38.000 0.013 0.000 1.288 18 I HN 0.294 nan 8.210 nan 0.000 0.444 19 I N 6.654 127.175 120.570 -0.083 0.000 2.396 19 I HA 0.334 4.504 4.170 0.000 0.000 0.289 19 I C 0.459 176.479 176.117 -0.161 0.000 1.056 19 I CA 0.029 61.239 61.300 -0.151 0.000 1.365 19 I CB 0.059 37.997 38.000 -0.104 0.000 1.407 19 I HN 0.544 nan 8.210 nan 0.000 0.509 20 R N 5.075 125.373 120.500 -0.337 0.000 2.905 20 R HA 0.545 4.885 4.340 0.000 0.000 0.260 20 R C -1.311 174.924 176.300 -0.108 0.000 1.086 20 R CA -0.935 55.052 56.100 -0.188 0.000 0.978 20 R CB 1.629 31.720 30.300 -0.349 0.000 1.215 20 R HN 0.288 nan 8.270 nan 0.000 0.480 21 Y N 0.431 120.946 120.300 0.360 0.000 2.446 21 Y HA 0.501 5.052 4.550 0.000 0.000 0.338 21 Y C 0.058 176.432 175.900 0.790 0.000 1.055 21 Y CA -0.771 57.630 58.100 0.501 0.000 1.101 21 Y CB 1.370 40.015 38.460 0.308 0.000 1.221 21 Y HN 0.463 nan 8.280 nan 0.000 0.460 22 F N 0.231 120.534 119.950 0.589 0.000 2.599 22 F HA 0.557 5.084 4.527 0.000 0.000 0.311 22 F C -1.781 174.235 175.800 0.360 0.000 1.076 22 F CA -2.093 56.177 58.000 0.449 0.000 0.937 22 F CB 0.759 39.800 39.000 0.069 0.000 1.282 22 F HN 0.396 nan 8.300 nan 0.000 0.460 23 Y N 3.399 123.795 120.300 0.160 0.000 2.393 23 Y HA 0.315 4.865 4.550 0.001 0.000 0.338 23 Y C -0.116 175.733 175.900 -0.084 0.000 1.029 23 Y CA -0.397 57.670 58.100 -0.055 0.000 1.239 23 Y CB 0.349 38.837 38.460 0.046 0.000 1.170 23 Y HN 0.774 nan 8.280 nan 0.000 0.515 24 N N 5.085 123.287 118.700 -0.830 0.000 2.500 24 N HA 0.202 4.942 4.740 0.000 0.000 0.236 24 N C 0.234 175.319 175.510 -0.708 0.000 1.022 24 N CA 0.436 53.178 53.050 -0.515 0.000 0.935 24 N CB 1.252 39.474 38.487 -0.441 0.000 1.147 24 N HN 0.872 nan 8.380 nan 0.000 0.512 25 A N 4.437 127.022 122.820 -0.391 0.000 2.014 25 A HA -0.055 4.265 4.320 0.000 0.000 0.218 25 A C 2.076 179.586 177.584 -0.124 0.000 1.163 25 A CA 0.756 52.650 52.037 -0.238 0.000 0.652 25 A CB -0.190 18.878 19.000 0.113 0.000 0.808 25 A HN 0.616 nan 8.150 nan 0.000 0.449 26 K N 0.225 120.568 120.400 -0.094 0.000 2.025 26 K HA -0.047 4.273 4.320 0.000 0.000 0.207 26 K C 2.069 178.620 176.600 -0.080 0.000 1.049 26 K CA 1.401 57.655 56.287 -0.054 0.000 0.933 26 K CB -0.354 32.130 32.500 -0.025 0.000 0.714 26 K HN 0.366 nan 8.250 nan 0.000 0.438 27 A N -0.066 122.674 122.820 -0.133 0.000 2.014 27 A HA 0.087 4.408 4.320 0.000 0.000 0.218 27 A C 1.374 178.871 177.584 -0.146 0.000 1.163 27 A CA 1.420 53.380 52.037 -0.128 0.000 0.652 27 A CB -0.488 18.428 19.000 -0.140 0.000 0.808 27 A HN 0.513 nan 8.150 nan 0.000 0.449 28 G N -1.331 107.326 108.800 -0.239 0.000 2.198 28 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 28 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 28 G C -0.117 174.708 174.900 -0.124 0.000 1.025 28 G CA 0.618 45.628 45.100 -0.150 0.000 0.769 28 G HN 0.583 nan 8.290 nan 0.000 0.507 29 L N -0.824 120.223 121.223 -0.294 0.000 2.386 29 L HA 0.505 4.846 4.340 0.000 0.000 0.271 29 L C 0.491 177.203 176.870 -0.265 0.000 0.993 29 L CA -1.276 53.453 54.840 -0.185 0.000 0.819 29 L CB 2.103 44.072 42.059 -0.149 0.000 1.294 29 L HN 0.113 nan 8.230 nan 0.000 0.414 30 c N 2.081 120.641 118.600 -0.067 0.000 2.514 30 c HA 0.403 4.973 4.570 0.000 0.000 0.392 30 c C 0.346 174.406 174.090 -0.050 0.000 1.294 30 c CA -0.350 55.944 56.329 -0.058 0.000 1.957 30 c CB 0.230 42.783 42.510 0.072 0.000 2.541 30 c HN 0.711 nan 8.230 nan 0.000 0.569 31 Q N 0.839 120.492 119.800 -0.244 0.000 2.416 31 Q HA 0.552 4.893 4.340 0.000 0.000 0.279 31 Q C -0.119 175.884 176.000 0.004 0.000 1.101 31 Q CA -0.497 55.213 55.803 -0.154 0.000 0.830 31 Q CB 2.019 30.587 28.738 -0.283 0.000 1.402 31 Q HN 0.803 nan 8.270 nan 0.000 0.445 32 T N -1.175 113.376 114.554 -0.005 0.000 2.913 32 T HA 0.682 5.033 4.350 0.000 0.000 0.287 32 T C -0.446 174.460 174.700 0.345 0.000 1.008 32 T CA -0.474 61.584 62.100 -0.069 0.000 1.067 32 T CB 0.368 69.084 68.868 -0.253 0.000 0.996 32 T HN 0.478 nan 8.240 nan 0.000 0.513 33 F N -0.896 119.095 119.950 0.069 0.000 2.686 33 F HA 0.708 5.236 4.527 0.000 0.000 0.311 33 F C -1.776 174.043 175.800 0.032 0.000 1.128 33 F CA -1.850 56.191 58.000 0.067 0.000 0.946 33 F CB 0.753 39.770 39.000 0.027 0.000 1.336 33 F HN 0.441 nan 8.300 nan 0.000 0.457 34 V N 3.034 122.929 119.914 -0.031 0.000 2.364 34 V HA 0.243 4.363 4.120 0.000 0.000 0.272 34 V C -1.009 175.009 176.094 -0.126 0.000 1.036 34 V CA -0.509 61.708 62.300 -0.137 0.000 0.880 34 V CB 0.545 32.342 31.823 -0.042 0.000 0.991 34 V HN 0.760 nan 8.190 nan 0.000 0.460 35 Y N 3.540 123.589 120.300 -0.418 0.000 2.342 35 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 35 Y C 1.126 176.944 175.900 -0.136 0.000 1.067 35 Y CA -0.850 57.094 58.100 -0.260 0.000 1.128 35 Y CB 1.974 40.221 38.460 -0.355 0.000 1.200 35 Y HN 0.597 nan 8.280 nan 0.000 0.464 36 G N 1.935 110.371 108.800 -0.607 0.000 2.985 36 G HA2 0.316 4.276 3.960 0.000 0.000 0.209 36 G HA3 0.316 4.276 3.960 0.000 0.000 0.209 36 G C 0.990 175.480 174.900 -0.685 0.000 1.165 36 G CA 0.215 45.001 45.100 -0.524 0.000 0.776 36 G HN 1.658 nan 8.290 nan 0.000 0.541 37 G N -1.502 106.460 108.800 -1.397 0.000 2.176 37 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 37 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 37 G C 0.392 175.071 174.900 -0.368 0.000 0.986 37 G CA 0.478 45.091 45.100 -0.812 0.000 0.643 37 G HN 1.515 nan 8.290 nan 0.000 0.522 38 c N -1.771 116.656 118.600 -0.289 0.000 2.898 38 c HA 0.897 5.467 4.570 0.000 0.000 0.304 38 c C 0.864 175.109 174.090 0.257 0.000 1.237 38 c CA -0.334 56.023 56.329 0.046 0.000 1.529 38 c CB 1.997 44.512 42.510 0.009 0.000 2.021 38 c HN 1.059 nan 8.230 nan 0.000 0.474 39 R N -0.017 120.642 120.500 0.264 0.000 3.656 39 R HA -0.140 4.200 4.340 0.000 0.000 0.297 39 R C 0.428 176.947 176.300 0.365 0.000 1.166 39 R CA 1.110 57.375 56.100 0.275 0.000 0.799 39 R CB -2.332 28.145 30.300 0.296 0.000 1.285 39 R HN 1.647 nan 8.270 nan 0.000 0.477 40 A N 1.398 124.415 122.820 0.329 0.000 2.565 40 A HA 0.151 4.471 4.320 0.000 0.000 0.237 40 A C 0.840 178.429 177.584 0.009 0.000 1.053 40 A CA 0.660 52.755 52.037 0.098 0.000 0.755 40 A CB 0.365 19.232 19.000 -0.222 0.000 0.980 40 A HN 0.300 nan 8.150 nan 0.000 0.506 41 K N 0.935 121.329 120.400 -0.010 0.000 2.240 41 K HA 0.360 4.680 4.320 0.000 0.000 0.237 41 K C 0.987 177.466 176.600 -0.201 0.000 1.027 41 K CA -0.766 55.446 56.287 -0.124 0.000 0.937 41 K CB 0.768 33.185 32.500 -0.139 0.000 1.171 41 K HN 0.661 nan 8.250 nan 0.000 0.479 42 R N 0.425 120.753 120.500 -0.285 0.000 2.153 42 R HA -0.032 4.308 4.340 0.000 0.000 0.218 42 R C 0.656 176.724 176.300 -0.385 0.000 1.072 42 R CA 0.488 56.260 56.100 -0.548 0.000 0.990 42 R CB -0.133 29.473 30.300 -1.157 0.000 0.889 42 R HN 0.359 nan 8.270 nan 0.000 0.452 43 N N 2.017 120.718 118.700 0.001 0.000 3.178 43 N HA -0.039 4.701 4.740 0.000 0.000 0.300 43 N C -1.383 174.207 175.510 0.134 0.000 1.242 43 N CA 0.106 53.299 53.050 0.237 0.000 1.192 43 N CB -0.262 38.458 38.487 0.387 0.000 1.463 43 N HN 0.068 nan 8.380 nan 0.000 0.539 44 N N 2.275 120.827 118.700 -0.247 0.000 2.752 44 N HA 0.160 4.900 4.740 0.000 0.000 0.268 44 N C -1.950 173.378 175.510 -0.304 0.000 1.190 44 N CA -0.245 52.812 53.050 0.011 0.000 0.897 44 N CB -0.051 38.408 38.487 -0.047 0.000 1.515 44 N HN -0.034 nan 8.380 nan 0.000 0.567 45 F N 1.393 121.503 119.950 0.267 0.000 2.561 45 F HA 0.501 5.028 4.527 0.000 0.000 0.321 45 F C 1.671 177.602 175.800 0.218 0.000 1.065 45 F CA -0.783 57.338 58.000 0.202 0.000 0.934 45 F CB 2.087 41.213 39.000 0.210 0.000 1.215 45 F HN 0.207 nan 8.300 nan 0.000 0.471 46 K N 0.202 120.797 120.400 0.325 0.000 2.418 46 K HA 0.105 4.425 4.320 0.000 0.000 0.195 46 K C -0.063 176.676 176.600 0.232 0.000 1.035 46 K CA 0.523 56.954 56.287 0.240 0.000 1.003 46 K CB 0.180 32.766 32.500 0.144 0.000 0.793 46 K HN 0.627 nan 8.250 nan 0.000 0.494 47 S N -2.105 113.664 115.700 0.116 0.000 2.579 47 S HA 0.527 4.998 4.470 0.000 0.000 0.272 47 S C 0.517 174.733 174.600 -0.639 0.000 1.141 47 S CA -0.591 57.455 58.200 -0.255 0.000 0.843 47 S CB 1.788 64.906 63.200 -0.136 0.000 1.122 47 S HN -0.029 nan 8.310 nan 0.000 0.468 48 A N 0.936 123.080 122.820 -1.127 0.000 1.902 48 A HA -0.070 4.251 4.320 0.000 0.000 0.217 48 A C 1.950 179.306 177.584 -0.380 0.000 1.181 48 A CA 1.918 53.485 52.037 -0.783 0.000 0.623 48 A CB -1.164 17.491 19.000 -0.576 0.000 0.818 48 A HN 0.998 nan 8.150 nan 0.000 0.443 49 E N -0.425 119.605 120.200 -0.283 0.000 2.058 49 E HA -0.281 4.070 4.350 0.000 0.000 0.194 49 E C 1.668 178.151 176.600 -0.195 0.000 0.997 49 E CA 1.537 57.825 56.400 -0.186 0.000 0.801 49 E CB -0.190 29.436 29.700 -0.124 0.000 0.746 49 E HN 0.557 nan 8.360 nan 0.000 0.450 50 D N -0.318 119.976 120.400 -0.177 0.000 2.117 50 D HA -0.155 4.485 4.640 0.000 0.000 0.198 50 D C 2.027 178.023 176.300 -0.506 0.000 0.982 50 D CA 1.134 55.047 54.000 -0.144 0.000 0.828 50 D CB -0.401 40.446 40.800 0.077 0.000 0.967 50 D HN 0.268 nan 8.370 nan 0.000 0.464 51 c N -0.292 117.845 118.600 -0.773 0.000 2.413 51 c HA -0.077 4.494 4.570 0.000 0.000 0.276 51 c C 2.752 176.435 174.090 -0.678 0.000 1.236 51 c CA 0.621 56.157 56.329 -1.322 0.000 1.735 51 c CB -1.341 40.816 42.510 -0.588 0.000 2.031 51 c HN 0.380 nan 8.230 nan 0.000 0.474 52 L N 0.283 121.282 121.223 -0.372 0.000 2.056 52 L HA -0.069 4.272 4.340 0.000 0.000 0.207 52 L C 2.979 179.708 176.870 -0.235 0.000 1.078 52 L CA 1.676 56.374 54.840 -0.236 0.000 0.749 52 L CB -0.794 41.175 42.059 -0.150 0.000 0.901 52 L HN 0.359 nan 8.230 nan 0.000 0.433 53 R N -0.401 119.970 120.500 -0.215 0.000 2.091 53 R HA -0.167 4.173 4.340 0.000 0.000 0.238 53 R C 2.107 178.314 176.300 -0.154 0.000 1.136 53 R CA 2.065 58.075 56.100 -0.150 0.000 0.959 53 R CB -0.194 30.045 30.300 -0.102 0.000 0.856 53 R HN 0.292 nan 8.270 nan 0.000 0.437 54 T N -1.031 113.403 114.554 -0.201 0.000 2.851 54 T HA -0.064 4.286 4.350 0.000 0.000 0.262 54 T C 1.684 176.248 174.700 -0.227 0.000 1.043 54 T CA 1.202 63.233 62.100 -0.116 0.000 1.140 54 T CB 0.032 68.949 68.868 0.082 0.000 0.872 54 T HN 0.374 nan 8.240 nan 0.000 0.446 55 c N 0.658 119.036 118.600 -0.371 0.000 3.188 55 c HA 0.427 4.997 4.570 0.000 0.000 0.315 55 c C 2.464 176.068 174.090 -0.810 0.000 1.285 55 c CA -0.594 55.380 56.329 -0.592 0.000 1.729 55 c CB -0.509 41.622 42.510 -0.632 0.000 2.257 55 c HN 0.627 nan 8.230 nan 0.000 0.645 56 G N 0.575 109.074 108.800 -0.501 0.000 3.314 56 G HA2 0.420 4.380 3.960 0.000 0.000 0.238 56 G HA3 0.420 4.380 3.960 0.000 0.000 0.238 56 G C 0.942 175.731 174.900 -0.185 0.000 1.184 56 G CA 0.751 45.664 45.100 -0.313 0.000 0.806 56 G HN 0.527 nan 8.290 nan 0.000 0.536 57 G N 0.458 109.137 108.800 -0.203 0.000 2.711 57 G HA2 0.499 4.459 3.960 0.000 0.000 0.186 57 G HA3 0.499 4.459 3.960 0.000 0.000 0.186 57 G C 0.408 175.249 174.900 -0.098 0.000 1.635 57 G CA 0.434 45.456 45.100 -0.130 0.000 1.065 57 G HN 0.623 nan 8.290 nan 0.000 0.545 58 A N 0.000 122.774 122.820 -0.076 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 58 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486