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 1fan_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNAKSAED DATA SEQUENCE cMRTcGGA 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 0.000 176.155 176.300 -0.242 0.000 0.893 1 R CA 0.000 55.981 56.100 -0.198 0.000 0.921 1 R CB 0.000 30.147 30.300 -0.256 0.000 0.687 2 P HA 0.135 nan 4.420 nan 0.000 0.266 2 P C 0.045 177.058 177.300 -0.478 0.000 1.193 2 P CA -0.152 62.662 63.100 -0.478 0.000 0.770 2 P CB 0.470 31.680 31.700 -0.816 0.000 0.836 3 D N 1.251 121.483 120.400 -0.280 0.000 2.178 3 D HA -0.149 4.495 4.640 0.006 0.000 0.201 3 D C 1.569 177.816 176.300 -0.087 0.000 0.980 3 D CA 1.230 55.152 54.000 -0.131 0.000 0.842 3 D CB -0.497 40.284 40.800 -0.031 0.000 0.948 3 D HN 0.539 nan 8.370 nan 0.000 0.472 4 F N 0.612 120.570 119.950 0.013 0.000 2.546 4 F HA 0.030 4.560 4.527 0.005 0.000 0.298 4 F C 1.905 177.739 175.800 0.057 0.000 1.120 4 F CA -0.465 57.548 58.000 0.023 0.000 1.456 4 F CB -1.272 37.736 39.000 0.013 0.000 1.088 4 F HN -0.098 nan 8.300 nan 0.000 0.572 5 c N 1.258 119.721 118.600 -0.229 0.000 2.437 5 c HA 0.022 4.595 4.570 0.006 0.000 0.283 5 c C 2.593 176.807 174.090 0.206 0.000 1.424 5 c CA 0.483 56.825 56.329 0.022 0.000 1.782 5 c CB -1.494 40.893 42.510 -0.205 0.000 1.833 5 c HN 0.594 nan 8.230 nan 0.000 0.532 6 L N 0.092 121.383 121.223 0.113 0.000 2.558 6 L HA 0.113 4.456 4.340 0.006 0.000 0.225 6 L C 0.695 177.632 176.870 0.112 0.000 1.128 6 L CA 0.528 55.436 54.840 0.113 0.000 0.868 6 L CB -0.406 41.687 42.059 0.056 0.000 1.006 6 L HN 0.286 nan 8.230 nan 0.000 0.454 7 E N 1.560 121.842 120.200 0.137 0.000 2.301 7 E HA 0.267 4.621 4.350 0.006 0.000 0.275 7 E C -2.083 174.561 176.600 0.073 0.000 1.030 7 E CA -2.262 54.194 56.400 0.092 0.000 0.852 7 E CB 0.575 30.326 29.700 0.084 0.000 1.060 7 E HN -0.071 nan 8.360 nan 0.000 0.401 8 P HA 0.140 nan 4.420 nan 0.000 0.271 8 P C -2.433 174.696 177.300 -0.285 0.000 1.233 8 P CA -1.150 61.881 63.100 -0.115 0.000 0.789 8 P CB -0.495 31.150 31.700 -0.092 0.000 0.951 9 P HA 0.095 nan 4.420 nan 0.000 0.275 9 P C -1.355 175.663 177.300 -0.469 0.000 1.228 9 P CA 0.141 62.604 63.100 -1.062 0.000 0.786 9 P CB 0.328 30.732 31.700 -2.161 0.000 0.927 10 Y N 1.061 121.110 120.300 -0.418 0.000 2.332 10 Y HA 0.259 4.813 4.550 0.006 0.000 0.326 10 Y C 1.200 177.248 175.900 0.247 0.000 0.978 10 Y CA -0.138 57.931 58.100 -0.052 0.000 1.205 10 Y CB 1.206 39.655 38.460 -0.019 0.000 1.131 10 Y HN 0.264 nan 8.280 nan 0.000 0.462 11 T N 3.812 118.264 114.554 -0.170 0.000 2.737 11 T HA 0.258 4.611 4.350 0.006 0.000 0.265 11 T C 0.748 175.236 174.700 -0.353 0.000 1.038 11 T CA 1.574 63.633 62.100 -0.069 0.000 1.144 11 T CB -0.784 68.039 68.868 -0.075 0.000 0.866 11 T HN 1.199 nan 8.240 nan 0.000 0.434 12 G N 1.290 109.529 108.800 -0.935 0.000 2.757 12 G HA2 -0.118 3.846 3.960 0.006 0.000 0.638 12 G HA3 -0.118 3.846 3.960 0.006 0.000 0.638 12 G C -2.106 172.602 174.900 -0.321 0.000 1.344 12 G CA -0.272 44.349 45.100 -0.797 0.000 0.855 12 G HN 0.189 nan 8.290 nan 0.000 0.537 13 P HA 0.188 nan 4.420 nan 0.000 0.240 13 P C 0.988 178.230 177.300 -0.098 0.000 1.190 13 P CA 0.611 63.660 63.100 -0.084 0.000 0.781 13 P CB 0.058 31.752 31.700 -0.010 0.000 0.931 14 c N 0.937 119.455 118.600 -0.137 0.000 2.580 14 c HA 0.215 4.789 4.570 0.006 0.000 0.371 14 c C 1.782 175.774 174.090 -0.162 0.000 1.308 14 c CA -0.201 56.041 56.329 -0.146 0.000 2.428 14 c CB 0.173 42.584 42.510 -0.166 0.000 2.529 14 c HN 0.190 nan 8.230 nan 0.000 0.657 15 K N 0.682 121.002 120.400 -0.133 0.000 2.397 15 K HA 0.300 4.624 4.320 0.006 0.000 0.202 15 K C 0.541 177.067 176.600 -0.123 0.000 1.022 15 K CA -0.065 56.153 56.287 -0.115 0.000 1.141 15 K CB 0.212 32.664 32.500 -0.080 0.000 0.857 15 K HN 0.700 nan 8.250 nan 0.000 0.514 16 A N 1.503 124.225 122.820 -0.164 0.000 2.280 16 A HA 0.367 4.691 4.320 0.006 0.000 0.268 16 A C -0.248 177.243 177.584 -0.155 0.000 1.111 16 A CA -0.279 51.669 52.037 -0.149 0.000 0.814 16 A CB 0.340 19.236 19.000 -0.172 0.000 1.093 16 A HN 0.275 nan 8.150 nan 0.000 0.498 17 R N 0.057 120.484 120.500 -0.122 0.000 2.402 17 R HA 0.505 4.849 4.340 0.006 0.000 0.290 17 R C -1.611 174.626 176.300 -0.105 0.000 1.321 17 R CA 0.083 56.117 56.100 -0.110 0.000 1.283 17 R CB 0.292 30.545 30.300 -0.079 0.000 1.111 17 R HN 0.639 nan 8.270 nan 0.000 0.578 18 I N 4.363 124.859 120.570 -0.123 0.000 2.389 18 I HA 0.321 4.495 4.170 0.006 0.000 0.288 18 I C -0.065 175.971 176.117 -0.135 0.000 0.999 18 I CA -0.901 60.352 61.300 -0.080 0.000 1.129 18 I CB 1.677 39.678 38.000 0.002 0.000 1.288 18 I HN 0.274 nan 8.210 nan 0.000 0.444 19 I N 6.695 127.180 120.570 -0.141 0.000 2.452 19 I HA 0.287 4.461 4.170 0.006 0.000 0.287 19 I C 0.481 176.435 176.117 -0.271 0.000 1.079 19 I CA 0.102 61.263 61.300 -0.232 0.000 1.387 19 I CB -0.186 37.708 38.000 -0.176 0.000 1.404 19 I HN 0.542 nan 8.210 nan 0.000 0.522 20 R N 5.172 125.394 120.500 -0.463 0.000 2.930 20 R HA 0.553 4.897 4.340 0.006 0.000 0.257 20 R C -1.283 174.860 176.300 -0.261 0.000 1.107 20 R CA -0.949 54.952 56.100 -0.333 0.000 0.999 20 R CB 1.629 31.672 30.300 -0.429 0.000 1.209 20 R HN 0.306 nan 8.270 nan 0.000 0.486 21 Y N 0.414 120.862 120.300 0.248 0.000 2.429 21 Y HA 0.467 5.020 4.550 0.004 0.000 0.342 21 Y C 0.001 176.253 175.900 0.587 0.000 1.004 21 Y CA -0.757 57.572 58.100 0.381 0.000 1.075 21 Y CB 1.464 40.039 38.460 0.192 0.000 1.214 21 Y HN 0.452 nan 8.280 nan 0.000 0.455 22 F N 0.644 120.874 119.950 0.466 0.000 2.588 22 F HA 0.575 5.105 4.527 0.005 0.000 0.314 22 F C -1.802 174.144 175.800 0.244 0.000 1.069 22 F CA -2.084 56.057 58.000 0.235 0.000 0.931 22 F CB 0.791 39.719 39.000 -0.120 0.000 1.260 22 F HN 0.402 nan 8.300 nan 0.000 0.465 23 Y N 3.341 123.668 120.300 0.045 0.000 2.365 23 Y HA 0.364 4.918 4.550 0.008 0.000 0.340 23 Y C -0.326 175.465 175.900 -0.182 0.000 1.016 23 Y CA -0.578 57.458 58.100 -0.107 0.000 1.196 23 Y CB 0.517 38.988 38.460 0.018 0.000 1.167 23 Y HN 0.790 nan 8.280 nan 0.000 0.509 24 N N 5.128 123.290 118.700 -0.898 0.000 2.500 24 N HA 0.202 4.946 4.740 0.006 0.000 0.236 24 N C 0.450 175.543 175.510 -0.694 0.000 1.022 24 N CA 0.448 53.155 53.050 -0.571 0.000 0.935 24 N CB 1.245 39.419 38.487 -0.521 0.000 1.147 24 N HN 0.902 nan 8.380 nan 0.000 0.512 25 A N 4.614 127.198 122.820 -0.394 0.000 1.978 25 A HA -0.154 4.170 4.320 0.006 0.000 0.220 25 A C 2.000 179.505 177.584 -0.133 0.000 1.170 25 A CA 1.335 53.258 52.037 -0.191 0.000 0.636 25 A CB -0.149 18.887 19.000 0.060 0.000 0.810 25 A HN 0.727 nan 8.150 nan 0.000 0.448 26 K N -0.753 119.580 120.400 -0.113 0.000 2.031 26 K HA 0.049 4.373 4.320 0.006 0.000 0.205 26 K C 2.262 178.807 176.600 -0.091 0.000 1.049 26 K CA 1.067 57.314 56.287 -0.067 0.000 0.939 26 K CB -0.226 32.255 32.500 -0.033 0.000 0.717 26 K HN 0.420 nan 8.250 nan 0.000 0.438 27 A N 0.370 123.104 122.820 -0.144 0.000 2.021 27 A HA 0.125 4.449 4.320 0.006 0.000 0.216 27 A C 1.424 178.916 177.584 -0.154 0.000 1.163 27 A CA 1.130 53.087 52.037 -0.132 0.000 0.676 27 A CB -0.286 18.633 19.000 -0.134 0.000 0.818 27 A HN 0.438 nan 8.150 nan 0.000 0.453 28 G N -1.433 107.206 108.800 -0.268 0.000 2.149 28 G HA2 -0.028 3.935 3.960 0.006 0.000 0.235 28 G HA3 -0.028 3.935 3.960 0.006 0.000 0.235 28 G C -0.209 174.614 174.900 -0.130 0.000 1.018 28 G CA 0.538 45.537 45.100 -0.168 0.000 0.728 28 G HN 1.473 nan 8.290 nan 0.000 0.508 29 L N -4.010 117.008 121.223 -0.341 0.000 2.600 29 L HA 0.827 5.171 4.340 0.006 0.000 0.257 29 L C 0.123 176.854 176.870 -0.232 0.000 1.048 29 L CA -1.778 52.983 54.840 -0.131 0.000 0.869 29 L CB 0.415 42.436 42.059 -0.063 0.000 1.482 29 L HN 0.093 nan 8.230 nan 0.000 0.408 30 c N 0.805 119.390 118.600 -0.024 0.000 2.415 30 c HA 0.689 5.263 4.570 0.006 0.000 0.369 30 c C 0.160 174.262 174.090 0.020 0.000 1.279 30 c CA -0.063 56.270 56.329 0.007 0.000 1.886 30 c CB -0.022 42.565 42.510 0.129 0.000 2.468 30 c HN 0.734 nan 8.230 nan 0.000 0.553 31 Q N 1.013 120.716 119.800 -0.161 0.000 2.399 31 Q HA 0.522 4.865 4.340 0.006 0.000 0.276 31 Q C -0.003 176.070 176.000 0.123 0.000 1.098 31 Q CA -0.430 55.346 55.803 -0.045 0.000 0.827 31 Q CB 2.088 30.704 28.738 -0.202 0.000 1.386 31 Q HN 0.809 nan 8.270 nan 0.000 0.443 32 T N -0.993 113.589 114.554 0.045 0.000 2.899 32 T HA 0.593 4.947 4.350 0.006 0.000 0.295 32 T C -0.376 174.509 174.700 0.308 0.000 1.033 32 T CA -0.408 61.644 62.100 -0.080 0.000 1.084 32 T CB 0.258 68.962 68.868 -0.274 0.000 0.979 32 T HN 0.458 nan 8.240 nan 0.000 0.532 33 F N -0.859 119.125 119.950 0.056 0.000 2.662 33 F HA 0.707 5.236 4.527 0.004 0.000 0.312 33 F C -1.702 174.103 175.800 0.008 0.000 1.113 33 F CA -1.884 56.150 58.000 0.057 0.000 0.951 33 F CB 0.808 39.805 39.000 -0.004 0.000 1.344 33 F HN 0.431 nan 8.300 nan 0.000 0.462 34 V N 3.114 122.956 119.914 -0.121 0.000 2.364 34 V HA 0.232 4.355 4.120 0.006 0.000 0.272 34 V C -0.962 175.008 176.094 -0.206 0.000 1.036 34 V CA -0.542 61.635 62.300 -0.205 0.000 0.880 34 V CB 0.491 32.267 31.823 -0.078 0.000 0.991 34 V HN 0.767 nan 8.190 nan 0.000 0.460 35 Y N 3.631 123.636 120.300 -0.492 0.000 2.323 35 Y HA 0.608 5.161 4.550 0.005 0.000 0.331 35 Y C 1.205 177.009 175.900 -0.159 0.000 1.092 35 Y CA -0.712 57.213 58.100 -0.291 0.000 1.150 35 Y CB 1.891 40.140 38.460 -0.352 0.000 1.200 35 Y HN 0.600 nan 8.280 nan 0.000 0.472 36 G N 2.003 110.453 108.800 -0.584 0.000 2.744 36 G HA2 0.287 4.250 3.960 0.006 0.000 0.211 36 G HA3 0.287 4.250 3.960 0.006 0.000 0.211 36 G C 0.985 175.465 174.900 -0.700 0.000 1.143 36 G CA 0.356 45.132 45.100 -0.541 0.000 0.788 36 G HN 1.670 nan 8.290 nan 0.000 0.534 37 G N -1.828 106.193 108.800 -1.298 0.000 2.211 37 G HA2 -0.132 3.832 3.960 0.006 0.000 0.201 37 G HA3 -0.132 3.832 3.960 0.006 0.000 0.201 37 G C 0.311 175.003 174.900 -0.346 0.000 0.997 37 G CA 0.291 44.978 45.100 -0.688 0.000 0.652 37 G HN 1.560 nan 8.290 nan 0.000 0.500 38 c N -2.142 116.262 118.600 -0.325 0.000 3.239 38 c HA 0.824 5.398 4.570 0.006 0.000 0.317 38 c C 0.743 174.977 174.090 0.239 0.000 1.310 38 c CA -0.199 56.164 56.329 0.056 0.000 1.371 38 c CB 1.325 43.839 42.510 0.007 0.000 1.714 38 c HN 1.141 nan 8.230 nan 0.000 0.473 39 R N 0.024 120.686 120.500 0.270 0.000 3.422 39 R HA -0.100 4.244 4.340 0.006 0.000 0.267 39 R C 0.502 177.056 176.300 0.423 0.000 1.074 39 R CA 0.833 57.111 56.100 0.298 0.000 0.718 39 R CB -1.991 28.486 30.300 0.296 0.000 1.157 39 R HN 1.514 nan 8.270 nan 0.000 0.440 40 A N 1.129 124.171 122.820 0.369 0.000 2.520 40 A HA 0.246 4.570 4.320 0.006 0.000 0.235 40 A C 0.696 178.345 177.584 0.109 0.000 1.065 40 A CA 0.355 52.488 52.037 0.161 0.000 0.764 40 A CB 0.439 19.346 19.000 -0.155 0.000 1.002 40 A HN 0.167 nan 8.150 nan 0.000 0.502 41 K N 0.694 121.148 120.400 0.090 0.000 2.267 41 K HA 0.372 4.696 4.320 0.006 0.000 0.236 41 K C 1.187 177.728 176.600 -0.098 0.000 1.030 41 K CA -0.731 55.541 56.287 -0.025 0.000 0.930 41 K CB 0.570 33.039 32.500 -0.052 0.000 1.182 41 K HN 0.703 nan 8.250 nan 0.000 0.474 42 R N 0.442 120.823 120.500 -0.198 0.000 2.115 42 R HA -0.061 4.283 4.340 0.006 0.000 0.230 42 R C 0.623 176.729 176.300 -0.323 0.000 1.111 42 R CA 0.781 56.615 56.100 -0.444 0.000 0.976 42 R CB -0.087 29.652 30.300 -0.935 0.000 0.870 42 R HN 0.363 nan 8.270 nan 0.000 0.445 43 N N 1.843 120.523 118.700 -0.033 0.000 3.178 43 N HA -0.032 4.712 4.740 0.006 0.000 0.300 43 N C -1.391 174.226 175.510 0.178 0.000 1.242 43 N CA 0.131 53.300 53.050 0.199 0.000 1.192 43 N CB -0.272 38.389 38.487 0.291 0.000 1.463 43 N HN 0.085 nan 8.380 nan 0.000 0.539 44 N N 0.950 119.755 118.700 0.176 0.000 2.599 44 N HA 0.368 5.112 4.740 0.006 0.000 0.283 44 N C -1.988 173.628 175.510 0.176 0.000 1.160 44 N CA -0.269 52.939 53.050 0.263 0.000 0.869 44 N CB 1.364 39.914 38.487 0.105 0.000 1.448 44 N HN 0.202 nan 8.380 nan 0.000 0.535 45 A N 2.738 125.719 122.820 0.268 0.000 2.423 45 A HA 0.596 4.920 4.320 0.006 0.000 0.304 45 A C 0.607 178.332 177.584 0.236 0.000 1.104 45 A CA -0.492 51.662 52.037 0.195 0.000 0.757 45 A CB 1.234 20.347 19.000 0.187 0.000 1.313 45 A HN 0.511 nan 8.150 nan 0.000 0.423 46 K N 0.267 120.763 120.400 0.160 0.000 2.365 46 K HA 0.077 4.401 4.320 0.006 0.000 0.197 46 K C 0.603 177.352 176.600 0.247 0.000 1.042 46 K CA 1.281 57.674 56.287 0.176 0.000 0.987 46 K CB -0.067 32.490 32.500 0.095 0.000 0.779 46 K HN 0.801 nan 8.250 nan 0.000 0.484 47 S N -1.736 114.030 115.700 0.110 0.000 2.661 47 S HA 0.628 5.102 4.470 0.006 0.000 0.285 47 S C 0.785 175.021 174.600 -0.606 0.000 1.138 47 S CA -0.378 57.721 58.200 -0.169 0.000 0.855 47 S CB 1.952 65.092 63.200 -0.100 0.000 1.136 47 S HN -0.017 nan 8.310 nan 0.000 0.484 48 A N 0.433 122.610 122.820 -1.071 0.000 1.969 48 A HA -0.012 4.311 4.320 0.006 0.000 0.218 48 A C 1.956 179.355 177.584 -0.309 0.000 1.169 48 A CA 1.687 53.225 52.037 -0.832 0.000 0.635 48 A CB -1.043 17.570 19.000 -0.644 0.000 0.810 48 A HN 0.977 nan 8.150 nan 0.000 0.445 49 E N -0.089 119.974 120.200 -0.230 0.000 2.047 49 E HA -0.225 4.129 4.350 0.006 0.000 0.191 49 E C 1.259 177.815 176.600 -0.073 0.000 0.987 49 E CA 1.337 57.669 56.400 -0.114 0.000 0.799 49 E CB -0.110 29.538 29.700 -0.086 0.000 0.752 49 E HN 0.513 nan 8.360 nan 0.000 0.449 50 D N 0.285 120.646 120.400 -0.064 0.000 2.097 50 D HA -0.183 4.461 4.640 0.006 0.000 0.195 50 D C 2.048 178.354 176.300 0.011 0.000 0.989 50 D CA 1.154 55.146 54.000 -0.014 0.000 0.827 50 D CB -0.768 40.037 40.800 0.008 0.000 0.966 50 D HN 0.274 nan 8.370 nan 0.000 0.456 51 c N 0.729 119.336 118.600 0.012 0.000 2.413 51 c HA -0.145 4.429 4.570 0.006 0.000 0.276 51 c C 2.625 176.729 174.090 0.025 0.000 1.236 51 c CA 0.628 57.000 56.329 0.073 0.000 1.735 51 c CB -0.913 41.673 42.510 0.127 0.000 2.031 51 c HN 0.236 nan 8.230 nan 0.000 0.474 52 M N 0.465 120.058 119.600 -0.012 0.000 2.117 52 M HA -0.074 4.409 4.480 0.006 0.000 0.262 52 M C 2.287 178.549 176.300 -0.064 0.000 1.065 52 M CA 1.814 57.096 55.300 -0.030 0.000 1.114 52 M CB -1.583 31.004 32.600 -0.022 0.000 1.361 52 M HN 0.556 nan 8.290 nan 0.000 0.408 53 R N -0.097 120.376 120.500 -0.045 0.000 2.081 53 R HA -0.117 4.226 4.340 0.006 0.000 0.235 53 R C 1.951 178.220 176.300 -0.051 0.000 1.131 53 R CA 2.159 58.233 56.100 -0.042 0.000 0.960 53 R CB -0.263 30.023 30.300 -0.023 0.000 0.856 53 R HN 0.293 nan 8.270 nan 0.000 0.436 54 T N -0.936 113.599 114.554 -0.032 0.000 2.732 54 T HA -0.089 4.265 4.350 0.006 0.000 0.261 54 T C 1.691 176.304 174.700 -0.144 0.000 1.040 54 T CA 1.405 63.496 62.100 -0.015 0.000 1.145 54 T CB -0.097 68.844 68.868 0.122 0.000 0.866 54 T HN 0.394 nan 8.240 nan 0.000 0.427 55 c N 0.263 118.718 118.600 -0.242 0.000 3.188 55 c HA 0.508 5.082 4.570 0.006 0.000 0.315 55 c C 2.549 176.178 174.090 -0.769 0.000 1.285 55 c CA -0.316 55.674 56.329 -0.565 0.000 1.729 55 c CB -0.322 41.731 42.510 -0.760 0.000 2.257 55 c HN 0.698 nan 8.230 nan 0.000 0.645 56 G N 0.138 108.667 108.800 -0.451 0.000 2.815 56 G HA2 0.371 4.335 3.960 0.006 0.000 0.215 56 G HA3 0.371 4.335 3.960 0.006 0.000 0.215 56 G C 0.762 175.591 174.900 -0.118 0.000 1.054 56 G CA 0.632 45.569 45.100 -0.271 0.000 0.832 56 G HN 0.521 nan 8.290 nan 0.000 0.557 57 G N 0.535 109.265 108.800 -0.116 0.000 2.225 57 G HA2 0.568 4.532 3.960 0.006 0.000 0.245 57 G HA3 0.568 4.532 3.960 0.006 0.000 0.245 57 G C 0.032 174.891 174.900 -0.067 0.000 1.249 57 G CA 0.996 46.053 45.100 -0.072 0.000 0.919 57 G HN 1.147 nan 8.290 nan 0.000 0.486 58 A N 0.000 122.793 122.820 -0.044 0.000 2.254 58 A HA 0.000 4.324 4.320 0.006 0.000 0.244 58 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 58 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486