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 2r9p_1_E DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED 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 0.000 176.198 176.300 -0.170 0.000 0.893 1 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 1 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 2 P HA 0.164 nan 4.420 nan 0.000 0.276 2 P C -0.286 176.818 177.300 -0.328 0.000 1.230 2 P CA -0.042 62.873 63.100 -0.308 0.000 0.776 2 P CB 0.673 32.038 31.700 -0.559 0.000 0.888 3 D N 0.935 121.252 120.400 -0.139 0.000 2.263 3 D HA -0.125 4.516 4.640 0.001 0.000 0.208 3 D C 1.464 177.764 176.300 0.000 0.000 0.971 3 D CA 1.016 54.986 54.000 -0.049 0.000 0.867 3 D CB -0.440 40.371 40.800 0.020 0.000 0.929 3 D HN 0.522 nan 8.370 nan 0.000 0.492 4 F N -0.220 119.755 119.950 0.042 0.000 2.365 4 F HA -0.022 4.507 4.527 0.002 0.000 0.300 4 F C 1.921 177.779 175.800 0.097 0.000 1.090 4 F CA -0.130 57.898 58.000 0.047 0.000 1.408 4 F CB -1.258 37.758 39.000 0.025 0.000 1.060 4 F HN -0.098 nan 8.300 nan 0.000 0.534 5 c N 1.300 119.787 118.600 -0.189 0.000 2.430 5 c HA 0.011 4.582 4.570 0.001 0.000 0.288 5 c C 2.464 176.683 174.090 0.214 0.000 1.448 5 c CA 0.663 57.009 56.329 0.027 0.000 1.784 5 c CB -1.779 40.599 42.510 -0.221 0.000 1.776 5 c HN 0.605 nan 8.230 nan 0.000 0.547 6 L N -0.545 120.760 121.223 0.137 0.000 2.616 6 L HA 0.158 4.499 4.340 0.001 0.000 0.229 6 L C 0.905 177.852 176.870 0.130 0.000 1.110 6 L CA 0.235 55.161 54.840 0.143 0.000 0.884 6 L CB -0.294 41.816 42.059 0.085 0.000 1.115 6 L HN 0.182 nan 8.230 nan 0.000 0.481 7 E N 1.602 121.885 120.200 0.137 0.000 2.398 7 E HA 0.160 4.511 4.350 0.001 0.000 0.263 7 E C -2.089 174.555 176.600 0.072 0.000 1.046 7 E CA -1.628 54.829 56.400 0.095 0.000 0.908 7 E CB 0.186 29.943 29.700 0.094 0.000 0.963 7 E HN -0.067 nan 8.360 nan 0.000 0.431 8 P HA 0.066 nan 4.420 nan 0.000 0.269 8 P C -2.327 174.824 177.300 -0.247 0.000 1.215 8 P CA -0.818 62.223 63.100 -0.099 0.000 0.780 8 P CB -0.333 31.324 31.700 -0.072 0.000 0.898 9 P HA -0.043 nan 4.420 nan 0.000 0.266 9 P C -1.240 175.811 177.300 -0.416 0.000 1.195 9 P CA 0.479 62.982 63.100 -0.995 0.000 0.768 9 P CB 0.226 30.817 31.700 -1.848 0.000 0.838 10 Y N 1.608 121.690 120.300 -0.364 0.000 2.464 10 Y HA 0.182 4.731 4.550 -0.002 0.000 0.326 10 Y C 1.371 177.417 175.900 0.243 0.000 0.969 10 Y CA -0.189 57.892 58.100 -0.030 0.000 1.270 10 Y CB 1.058 39.523 38.460 0.009 0.000 1.103 10 Y HN 0.270 nan 8.280 nan 0.000 0.491 11 T N 3.853 118.320 114.554 -0.145 0.000 2.821 11 T HA 0.149 4.499 4.350 0.001 0.000 0.267 11 T C 0.898 175.402 174.700 -0.326 0.000 1.046 11 T CA 1.409 63.478 62.100 -0.050 0.000 1.139 11 T CB -0.643 68.177 68.868 -0.079 0.000 0.871 11 T HN 1.108 nan 8.240 nan 0.000 0.454 12 G N 1.459 109.712 108.800 -0.911 0.000 2.782 12 G HA2 -0.160 3.800 3.960 0.001 0.000 0.228 12 G HA3 -0.160 3.800 3.960 0.001 0.000 0.228 12 G C -1.907 172.791 174.900 -0.338 0.000 1.372 12 G CA -0.188 44.433 45.100 -0.798 0.000 0.862 12 G HN 0.217 nan 8.290 nan 0.000 0.547 13 P HA 0.182 nan 4.420 nan 0.000 0.235 13 P C 0.994 178.227 177.300 -0.111 0.000 1.177 13 P CA 0.702 63.741 63.100 -0.102 0.000 0.785 13 P CB 0.124 31.807 31.700 -0.029 0.000 0.885 14 c N 0.998 119.511 118.600 -0.146 0.000 2.595 14 c HA 0.210 4.781 4.570 0.001 0.000 0.384 14 c C 1.887 175.879 174.090 -0.163 0.000 1.289 14 c CA -0.103 56.137 56.329 -0.148 0.000 2.372 14 c CB 0.136 42.541 42.510 -0.174 0.000 2.593 14 c HN 0.205 nan 8.230 nan 0.000 0.639 15 K N 0.609 120.931 120.400 -0.129 0.000 2.373 15 K HA 0.229 4.550 4.320 0.001 0.000 0.202 15 K C 0.761 177.296 176.600 -0.109 0.000 1.025 15 K CA -0.071 56.151 56.287 -0.108 0.000 1.115 15 K CB 0.267 32.721 32.500 -0.077 0.000 0.858 15 K HN 0.773 nan 8.250 nan 0.000 0.525 16 A N 1.884 124.621 122.820 -0.137 0.000 2.455 16 A HA 0.080 4.401 4.320 0.001 0.000 0.244 16 A C 0.007 177.515 177.584 -0.126 0.000 1.099 16 A CA 0.196 52.157 52.037 -0.127 0.000 0.786 16 A CB 0.212 19.128 19.000 -0.139 0.000 1.051 16 A HN 0.305 nan 8.150 nan 0.000 0.508 17 R N 0.912 121.354 120.500 -0.096 0.000 2.415 17 R HA 0.526 4.866 4.340 0.001 0.000 0.292 17 R C -1.786 174.468 176.300 -0.077 0.000 1.295 17 R CA -0.149 55.898 56.100 -0.088 0.000 1.137 17 R CB 0.212 30.473 30.300 -0.065 0.000 1.135 17 R HN 0.675 nan 8.270 nan 0.000 0.560 18 I N 5.501 126.018 120.570 -0.089 0.000 2.382 18 I HA 0.305 4.476 4.170 0.001 0.000 0.286 18 I C 0.283 176.335 176.117 -0.109 0.000 1.002 18 I CA -0.870 60.399 61.300 -0.051 0.000 1.135 18 I CB 2.035 40.052 38.000 0.027 0.000 1.288 18 I HN 0.519 nan 8.210 nan 0.000 0.448 19 I N 7.004 127.506 120.570 -0.113 0.000 2.471 19 I HA 0.229 4.400 4.170 0.001 0.000 0.286 19 I C -0.226 175.745 176.117 -0.243 0.000 1.079 19 I CA 0.100 61.276 61.300 -0.207 0.000 1.398 19 I CB -0.097 37.803 38.000 -0.167 0.000 1.403 19 I HN 0.595 nan 8.210 nan 0.000 0.530 20 R N 5.558 125.795 120.500 -0.439 0.000 2.855 20 R HA 0.457 4.798 4.340 0.001 0.000 0.266 20 R C -1.781 174.396 176.300 -0.204 0.000 1.034 20 R CA -0.814 55.104 56.100 -0.302 0.000 0.944 20 R CB 1.806 31.806 30.300 -0.500 0.000 1.219 20 R HN 0.453 nan 8.270 nan 0.000 0.474 21 Y N 0.657 121.181 120.300 0.373 0.000 2.429 21 Y HA 0.527 5.077 4.550 0.001 0.000 0.342 21 Y C 0.036 176.404 175.900 0.780 0.000 1.004 21 Y CA -0.832 57.572 58.100 0.507 0.000 1.075 21 Y CB 1.548 40.191 38.460 0.305 0.000 1.214 21 Y HN 0.497 nan 8.280 nan 0.000 0.455 22 F N 0.422 120.719 119.950 0.578 0.000 2.588 22 F HA 0.572 5.101 4.527 0.002 0.000 0.310 22 F C -1.707 174.294 175.800 0.335 0.000 1.082 22 F CA -1.839 56.417 58.000 0.426 0.000 0.929 22 F CB 1.083 40.096 39.000 0.023 0.000 1.254 22 F HN 0.454 nan 8.300 nan 0.000 0.455 23 Y N 3.466 123.822 120.300 0.095 0.000 2.436 23 Y HA 0.293 4.844 4.550 0.000 0.000 0.336 23 Y C -0.347 175.458 175.900 -0.160 0.000 1.049 23 Y CA -0.092 57.946 58.100 -0.103 0.000 1.294 23 Y CB 0.399 38.869 38.460 0.017 0.000 1.179 23 Y HN 0.765 nan 8.280 nan 0.000 0.520 24 N N 4.984 123.107 118.700 -0.963 0.000 2.501 24 N HA 0.255 4.996 4.740 0.001 0.000 0.245 24 N C 0.193 175.227 175.510 -0.794 0.000 0.974 24 N CA 0.302 52.987 53.050 -0.609 0.000 0.941 24 N CB 1.438 39.633 38.487 -0.487 0.000 1.122 24 N HN 0.880 nan 8.380 nan 0.000 0.507 25 A N 4.322 126.867 122.820 -0.458 0.000 1.969 25 A HA -0.056 4.265 4.320 0.001 0.000 0.218 25 A C 1.903 179.403 177.584 -0.140 0.000 1.169 25 A CA 1.127 53.024 52.037 -0.232 0.000 0.635 25 A CB -0.142 18.932 19.000 0.123 0.000 0.810 25 A HN 0.693 nan 8.150 nan 0.000 0.445 26 K N -0.594 119.742 120.400 -0.107 0.000 2.288 26 K HA 0.058 4.378 4.320 0.001 0.000 0.201 26 K C 1.975 178.524 176.600 -0.085 0.000 1.048 26 K CA 0.774 57.023 56.287 -0.062 0.000 0.956 26 K CB -0.113 32.372 32.500 -0.025 0.000 0.746 26 K HN 0.465 nan 8.250 nan 0.000 0.461 27 A N -0.026 122.702 122.820 -0.153 0.000 1.984 27 A HA 0.148 4.468 4.320 0.001 0.000 0.214 27 A C 1.478 178.970 177.584 -0.153 0.000 1.173 27 A CA 1.091 53.039 52.037 -0.148 0.000 0.673 27 A CB -0.113 18.778 19.000 -0.182 0.000 0.830 27 A HN 0.363 nan 8.150 nan 0.000 0.453 28 G N -1.097 107.562 108.800 -0.235 0.000 2.143 28 G HA2 -0.165 3.795 3.960 0.001 0.000 0.249 28 G HA3 -0.165 3.795 3.960 0.001 0.000 0.249 28 G C 0.104 174.971 174.900 -0.055 0.000 0.981 28 G CA 0.586 45.628 45.100 -0.097 0.000 0.665 28 G HN 1.540 nan 8.290 nan 0.000 0.528 29 L N -4.198 116.857 121.223 -0.280 0.000 2.801 29 L HA 0.801 5.141 4.340 0.001 0.000 0.264 29 L C -0.157 176.552 176.870 -0.269 0.000 1.086 29 L CA -1.376 53.389 54.840 -0.125 0.000 0.920 29 L CB 0.817 42.842 42.059 -0.057 0.000 1.529 29 L HN 0.059 nan 8.230 nan 0.000 0.399 30 c N 0.693 119.240 118.600 -0.087 0.000 2.463 30 c HA 0.608 5.179 4.570 0.001 0.000 0.380 30 c C 0.166 174.200 174.090 -0.093 0.000 1.264 30 c CA -0.069 56.205 56.329 -0.092 0.000 2.161 30 c CB 0.756 43.302 42.510 0.060 0.000 2.515 30 c HN 0.693 nan 8.230 nan 0.000 0.565 31 Q N 0.494 120.153 119.800 -0.236 0.000 2.458 31 Q HA 0.541 4.881 4.340 0.001 0.000 0.282 31 Q C -0.390 175.696 176.000 0.144 0.000 1.106 31 Q CA -0.519 55.227 55.803 -0.096 0.000 0.814 31 Q CB 1.922 30.516 28.738 -0.239 0.000 1.425 31 Q HN 0.805 nan 8.270 nan 0.000 0.437 32 T N -1.031 113.606 114.554 0.137 0.000 2.910 32 T HA 0.649 5.000 4.350 0.001 0.000 0.293 32 T C -0.403 174.510 174.700 0.355 0.000 1.015 32 T CA -0.452 61.666 62.100 0.030 0.000 1.094 32 T CB 0.200 68.986 68.868 -0.137 0.000 0.968 32 T HN 0.510 nan 8.240 nan 0.000 0.521 33 F N -0.223 119.769 119.950 0.070 0.000 2.662 33 F HA 0.718 5.245 4.527 -0.000 0.000 0.312 33 F C -1.663 174.141 175.800 0.008 0.000 1.113 33 F CA -1.704 56.325 58.000 0.049 0.000 0.951 33 F CB 1.042 40.036 39.000 -0.011 0.000 1.344 33 F HN 0.418 nan 8.300 nan 0.000 0.462 34 V N 3.233 123.094 119.914 -0.089 0.000 2.385 34 V HA 0.161 4.282 4.120 0.001 0.000 0.269 34 V C -0.880 175.112 176.094 -0.170 0.000 1.043 34 V CA -0.412 61.783 62.300 -0.174 0.000 0.906 34 V CB 0.426 32.215 31.823 -0.057 0.000 0.995 34 V HN 0.713 nan 8.190 nan 0.000 0.467 35 Y N 3.717 123.739 120.300 -0.463 0.000 2.323 35 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 35 Y C 1.176 176.988 175.900 -0.146 0.000 1.092 35 Y CA -0.686 57.256 58.100 -0.263 0.000 1.150 35 Y CB 1.903 40.167 38.460 -0.328 0.000 1.200 35 Y HN 0.590 nan 8.280 nan 0.000 0.472 36 G N 1.808 110.251 108.800 -0.595 0.000 2.683 36 G HA2 0.301 4.262 3.960 0.001 0.000 0.213 36 G HA3 0.301 4.262 3.960 0.001 0.000 0.213 36 G C 0.925 175.455 174.900 -0.617 0.000 1.142 36 G CA 0.288 45.094 45.100 -0.491 0.000 0.793 36 G HN 1.628 nan 8.290 nan 0.000 0.534 37 G N -1.721 106.339 108.800 -1.232 0.000 2.192 37 G HA2 -0.099 3.861 3.960 0.001 0.000 0.193 37 G HA3 -0.099 3.861 3.960 0.001 0.000 0.193 37 G C 0.235 174.907 174.900 -0.381 0.000 0.999 37 G CA 0.257 44.929 45.100 -0.714 0.000 0.659 37 G HN 1.545 nan 8.290 nan 0.000 0.503 38 c N -1.775 116.579 118.600 -0.408 0.000 2.985 38 c HA 0.879 5.449 4.570 0.001 0.000 0.314 38 c C 0.610 174.799 174.090 0.165 0.000 1.215 38 c CA -0.298 56.023 56.329 -0.015 0.000 1.414 38 c CB 1.886 44.380 42.510 -0.027 0.000 1.842 38 c HN 1.144 nan 8.230 nan 0.000 0.477 39 R N -0.018 120.631 120.500 0.249 0.000 3.644 39 R HA -0.115 4.226 4.340 0.001 0.000 0.308 39 R C 0.325 176.857 176.300 0.387 0.000 1.161 39 R CA 1.080 57.342 56.100 0.270 0.000 0.819 39 R CB -2.267 28.206 30.300 0.288 0.000 1.363 39 R HN 1.825 nan 8.270 nan 0.000 0.479 40 A N 1.720 124.764 122.820 0.373 0.000 2.566 40 A HA 0.115 4.435 4.320 0.001 0.000 0.245 40 A C 0.951 178.570 177.584 0.059 0.000 1.056 40 A CA 0.611 52.768 52.037 0.199 0.000 0.757 40 A CB 0.326 19.242 19.000 -0.140 0.000 0.979 40 A HN 0.268 nan 8.150 nan 0.000 0.508 41 K N 1.422 121.852 120.400 0.049 0.000 2.136 41 K HA 0.179 4.500 4.320 0.001 0.000 0.237 41 K C 1.070 177.555 176.600 -0.192 0.000 1.048 41 K CA -0.420 55.799 56.287 -0.114 0.000 0.880 41 K CB 0.473 32.898 32.500 -0.126 0.000 1.105 41 K HN 0.696 nan 8.250 nan 0.000 0.507 42 R N 0.481 120.805 120.500 -0.294 0.000 2.161 42 R HA -0.040 4.301 4.340 0.001 0.000 0.213 42 R C 0.683 176.798 176.300 -0.309 0.000 1.055 42 R CA 0.374 56.150 56.100 -0.539 0.000 0.996 42 R CB -0.148 29.396 30.300 -1.261 0.000 0.901 42 R HN 0.389 nan 8.270 nan 0.000 0.456 43 N N 2.170 120.907 118.700 0.062 0.000 3.103 43 N HA -0.045 4.695 4.740 0.001 0.000 0.305 43 N C -1.366 174.181 175.510 0.062 0.000 1.232 43 N CA 0.218 53.416 53.050 0.248 0.000 1.190 43 N CB -0.346 38.368 38.487 0.379 0.000 1.461 43 N HN 0.090 nan 8.380 nan 0.000 0.538 44 N N 2.194 120.674 118.700 -0.366 0.000 2.697 44 N HA 0.196 4.936 4.740 0.001 0.000 0.271 44 N C -1.933 173.311 175.510 -0.443 0.000 1.149 44 N CA -0.246 52.748 53.050 -0.095 0.000 0.939 44 N CB 0.152 38.599 38.487 -0.066 0.000 1.534 44 N HN -0.039 nan 8.380 nan 0.000 0.556 45 F N 1.508 121.627 119.950 0.281 0.000 2.603 45 F HA 0.462 4.990 4.527 0.003 0.000 0.317 45 F C 1.415 177.361 175.800 0.243 0.000 1.066 45 F CA -0.815 57.316 58.000 0.218 0.000 0.941 45 F CB 1.827 40.961 39.000 0.223 0.000 1.291 45 F HN 0.256 nan 8.300 nan 0.000 0.472 46 K N 0.166 120.782 120.400 0.361 0.000 2.243 46 K HA 0.113 4.433 4.320 0.001 0.000 0.201 46 K C 0.107 176.874 176.600 0.278 0.000 1.051 46 K CA 0.545 56.998 56.287 0.277 0.000 0.970 46 K CB 0.204 32.799 32.500 0.159 0.000 0.755 46 K HN 0.614 nan 8.250 nan 0.000 0.465 47 S N -1.956 113.805 115.700 0.101 0.000 2.671 47 S HA 0.651 5.121 4.470 0.001 0.000 0.299 47 S C 0.760 174.991 174.600 -0.615 0.000 1.116 47 S CA -0.523 57.461 58.200 -0.360 0.000 0.912 47 S CB 1.747 64.820 63.200 -0.212 0.000 1.130 47 S HN -0.020 nan 8.310 nan 0.000 0.501 48 A N 0.482 122.709 122.820 -0.987 0.000 1.968 48 A HA 0.055 4.376 4.320 0.001 0.000 0.217 48 A C 1.760 179.168 177.584 -0.294 0.000 1.169 48 A CA 1.380 53.106 52.037 -0.517 0.000 0.638 48 A CB -1.028 17.730 19.000 -0.404 0.000 0.812 48 A HN 0.887 nan 8.150 nan 0.000 0.446 49 E N 0.372 120.413 120.200 -0.266 0.000 2.077 49 E HA -0.166 4.185 4.350 0.001 0.000 0.193 49 E C 1.520 178.008 176.600 -0.187 0.000 0.989 49 E CA 1.374 57.665 56.400 -0.181 0.000 0.800 49 E CB -0.241 29.377 29.700 -0.137 0.000 0.746 49 E HN 0.548 nan 8.360 nan 0.000 0.452 50 D N -0.278 120.015 120.400 -0.178 0.000 2.084 50 D HA -0.170 4.471 4.640 0.001 0.000 0.194 50 D C 1.923 177.931 176.300 -0.486 0.000 0.990 50 D CA 0.997 54.908 54.000 -0.149 0.000 0.826 50 D CB -0.456 40.380 40.800 0.060 0.000 0.971 50 D HN 0.226 nan 8.370 nan 0.000 0.453 51 c N 0.199 118.366 118.600 -0.722 0.000 2.413 51 c HA -0.148 4.423 4.570 0.001 0.000 0.276 51 c C 2.510 176.193 174.090 -0.677 0.000 1.248 51 c CA 0.711 56.286 56.329 -1.256 0.000 1.742 51 c CB -0.912 41.318 42.510 -0.466 0.000 2.017 51 c HN 0.287 nan 8.230 nan 0.000 0.481 52 M N -0.013 119.371 119.600 -0.360 0.000 2.200 52 M HA -0.021 4.460 4.480 0.001 0.000 0.265 52 M C 2.248 178.408 176.300 -0.234 0.000 1.066 52 M CA 1.329 56.490 55.300 -0.233 0.000 1.127 52 M CB -1.522 30.994 32.600 -0.141 0.000 1.379 52 M HN 0.463 nan 8.290 nan 0.000 0.420 53 R N -0.323 120.046 120.500 -0.218 0.000 2.103 53 R HA -0.149 4.192 4.340 0.001 0.000 0.242 53 R C 1.870 178.082 176.300 -0.146 0.000 1.142 53 R CA 2.202 58.211 56.100 -0.151 0.000 0.960 53 R CB -0.076 30.157 30.300 -0.112 0.000 0.858 53 R HN 0.316 nan 8.270 nan 0.000 0.439 54 T N -1.867 112.570 114.554 -0.194 0.000 3.010 54 T HA 0.012 4.363 4.350 0.001 0.000 0.252 54 T C 1.425 176.015 174.700 -0.184 0.000 1.047 54 T CA 0.883 62.932 62.100 -0.086 0.000 1.140 54 T CB 0.236 69.188 68.868 0.140 0.000 0.885 54 T HN 0.332 nan 8.240 nan 0.000 0.464 55 c N 1.121 119.526 118.600 -0.325 0.000 3.403 55 c HA 0.486 5.057 4.570 0.001 0.000 0.317 55 c C 1.667 175.218 174.090 -0.898 0.000 1.346 55 c CA -1.278 54.741 56.329 -0.517 0.000 1.743 55 c CB -0.686 41.612 42.510 -0.355 0.000 2.308 55 c HN 0.582 nan 8.230 nan 0.000 0.675 56 G N -0.065 108.386 108.800 -0.582 0.000 2.414 56 G HA2 0.386 4.346 3.960 0.001 0.000 0.236 56 G HA3 0.386 4.346 3.960 0.001 0.000 0.236 56 G C 1.112 175.785 174.900 -0.378 0.000 1.293 56 G CA 0.982 45.818 45.100 -0.441 0.000 0.869 56 G HN 1.091 nan 8.290 nan 0.000 0.556 57 G N 0.862 109.524 108.800 -0.229 0.000 2.336 57 G HA2 0.089 4.050 3.960 0.001 0.000 0.233 57 G HA3 0.089 4.050 3.960 0.001 0.000 0.233 57 G C 1.009 175.846 174.900 -0.106 0.000 1.053 57 G CA 0.869 45.899 45.100 -0.116 0.000 0.625 57 G HN 1.983 nan 8.290 nan 0.000 0.511 58 A N 0.000 122.632 122.820 -0.314 0.000 2.254 58 A HA 0.000 4.321 4.320 0.001 0.000 0.244 58 A CA 0.000 51.925 52.037 -0.186 0.000 0.836 58 A CB 0.000 18.779 19.000 -0.368 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486