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 1t8n_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcTARIIR 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 0.000 176.158 176.300 -0.237 0.000 0.893 1 R CA 0.000 55.983 56.100 -0.196 0.000 0.921 1 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 2 P HA 0.141 nan 4.420 nan 0.000 0.267 2 P C 0.197 177.220 177.300 -0.461 0.000 1.200 2 P CA -0.157 62.651 63.100 -0.487 0.000 0.772 2 P CB 0.595 31.699 31.700 -0.994 0.000 0.855 3 D N 0.809 121.067 120.400 -0.237 0.000 2.264 3 D HA -0.105 4.537 4.640 0.004 0.000 0.208 3 D C 1.529 177.805 176.300 -0.041 0.000 0.966 3 D CA 0.931 54.870 54.000 -0.102 0.000 0.864 3 D CB -0.389 40.401 40.800 -0.016 0.000 0.933 3 D HN 0.490 nan 8.370 nan 0.000 0.499 4 F N -0.040 119.936 119.950 0.043 0.000 2.408 4 F HA -0.075 4.453 4.527 0.002 0.000 0.300 4 F C 1.942 177.804 175.800 0.103 0.000 1.090 4 F CA -0.161 57.868 58.000 0.048 0.000 1.427 4 F CB -1.431 37.585 39.000 0.027 0.000 1.070 4 F HN -0.076 nan 8.300 nan 0.000 0.549 5 c N 1.250 119.810 118.600 -0.067 0.000 2.432 5 c HA 0.020 4.593 4.570 0.004 0.000 0.282 5 c C 2.593 176.847 174.090 0.274 0.000 1.388 5 c CA 0.518 56.931 56.329 0.140 0.000 1.777 5 c CB -1.519 40.911 42.510 -0.133 0.000 1.882 5 c HN 0.589 nan 8.230 nan 0.000 0.520 6 L N 0.051 121.372 121.223 0.163 0.000 2.592 6 L HA 0.124 4.466 4.340 0.004 0.000 0.227 6 L C 0.703 177.652 176.870 0.133 0.000 1.127 6 L CA 0.439 55.371 54.840 0.154 0.000 0.884 6 L CB -0.388 41.724 42.059 0.087 0.000 1.065 6 L HN 0.293 nan 8.230 nan 0.000 0.457 7 E N 2.070 122.358 120.200 0.147 0.000 2.331 7 E HA 0.239 4.591 4.350 0.004 0.000 0.272 7 E C -2.085 174.549 176.600 0.055 0.000 1.036 7 E CA -1.988 54.465 56.400 0.088 0.000 0.864 7 E CB 0.580 30.327 29.700 0.079 0.000 1.035 7 E HN -0.033 nan 8.360 nan 0.000 0.408 8 P HA 0.127 nan 4.420 nan 0.000 0.272 8 P C -2.398 174.717 177.300 -0.308 0.000 1.230 8 P CA -1.148 61.862 63.100 -0.149 0.000 0.788 8 P CB -0.425 31.206 31.700 -0.116 0.000 0.949 9 P HA 0.012 nan 4.420 nan 0.000 0.268 9 P C -1.198 175.810 177.300 -0.487 0.000 1.205 9 P CA 0.405 62.855 63.100 -1.083 0.000 0.771 9 P CB 0.178 30.632 31.700 -2.076 0.000 0.858 10 Y N 1.637 121.691 120.300 -0.411 0.000 2.338 10 Y HA 0.244 4.795 4.550 0.002 0.000 0.328 10 Y C 1.222 177.264 175.900 0.238 0.000 0.965 10 Y CA -0.149 57.915 58.100 -0.060 0.000 1.208 10 Y CB 1.187 39.629 38.460 -0.029 0.000 1.132 10 Y HN 0.268 nan 8.280 nan 0.000 0.469 11 T N 3.806 118.274 114.554 -0.143 0.000 2.812 11 T HA 0.271 4.623 4.350 0.004 0.000 0.264 11 T C 0.743 175.270 174.700 -0.288 0.000 1.042 11 T CA 1.425 63.510 62.100 -0.024 0.000 1.140 11 T CB -0.724 68.112 68.868 -0.053 0.000 0.870 11 T HN 1.173 nan 8.240 nan 0.000 0.445 12 G N 1.384 109.662 108.800 -0.871 0.000 2.710 12 G HA2 -0.110 3.852 3.960 0.004 0.000 0.668 12 G HA3 -0.110 3.852 3.960 0.004 0.000 0.668 12 G C -2.048 172.677 174.900 -0.291 0.000 1.320 12 G CA -0.276 44.427 45.100 -0.661 0.000 0.860 12 G HN 0.158 nan 8.290 nan 0.000 0.538 13 P HA 0.170 nan 4.420 nan 0.000 0.230 13 P C 1.042 178.286 177.300 -0.092 0.000 1.168 13 P CA 0.706 63.758 63.100 -0.079 0.000 0.793 13 P CB 0.121 31.812 31.700 -0.015 0.000 0.851 14 c N 1.220 119.746 118.600 -0.123 0.000 2.656 14 c HA 0.253 4.825 4.570 0.004 0.000 0.391 14 c C 1.776 175.772 174.090 -0.156 0.000 1.300 14 c CA 0.379 56.627 56.329 -0.136 0.000 2.302 14 c CB 0.330 42.738 42.510 -0.170 0.000 2.655 14 c HN 0.341 nan 8.230 nan 0.000 0.656 15 T N -0.933 113.544 114.554 -0.128 0.000 3.275 15 T HA 0.507 4.859 4.350 0.004 0.000 0.265 15 T C 0.168 174.796 174.700 -0.120 0.000 0.978 15 T CA -0.096 61.935 62.100 -0.115 0.000 0.923 15 T CB -0.118 68.702 68.868 -0.080 0.000 1.126 15 T HN 0.828 nan 8.240 nan 0.000 0.538 16 A N 1.417 124.139 122.820 -0.162 0.000 2.249 16 A HA 0.771 5.093 4.320 0.004 0.000 0.281 16 A C 0.503 177.999 177.584 -0.146 0.000 1.127 16 A CA -1.045 50.904 52.037 -0.146 0.000 0.833 16 A CB 0.632 19.526 19.000 -0.176 0.000 1.140 16 A HN 0.526 nan 8.150 nan 0.000 0.502 17 R N 0.577 121.008 120.500 -0.115 0.000 2.585 17 R HA 0.467 4.809 4.340 0.004 0.000 0.278 17 R C -1.762 174.482 176.300 -0.094 0.000 1.663 17 R CA -0.116 55.925 56.100 -0.099 0.000 1.592 17 R CB -0.045 30.213 30.300 -0.069 0.000 1.200 17 R HN 0.657 nan 8.270 nan 0.000 0.611 18 I N 4.369 124.871 120.570 -0.113 0.000 2.336 18 I HA 0.303 4.475 4.170 0.004 0.000 0.292 18 I C 0.404 176.451 176.117 -0.116 0.000 0.991 18 I CA -0.846 60.409 61.300 -0.075 0.000 1.227 18 I CB 1.900 39.887 38.000 -0.022 0.000 1.366 18 I HN 0.353 nan 8.210 nan 0.000 0.466 19 I N 6.964 127.467 120.570 -0.111 0.000 2.452 19 I HA 0.212 4.384 4.170 0.004 0.000 0.287 19 I C 0.341 176.328 176.117 -0.217 0.000 1.079 19 I CA -0.012 61.174 61.300 -0.189 0.000 1.387 19 I CB -0.012 37.906 38.000 -0.137 0.000 1.404 19 I HN 0.500 nan 8.210 nan 0.000 0.522 20 R N 5.032 125.279 120.500 -0.421 0.000 2.888 20 R HA 0.554 4.897 4.340 0.004 0.000 0.264 20 R C -1.432 174.776 176.300 -0.153 0.000 1.045 20 R CA -1.123 54.822 56.100 -0.258 0.000 0.962 20 R CB 1.809 31.874 30.300 -0.392 0.000 1.210 20 R HN 0.302 nan 8.270 nan 0.000 0.479 21 Y N 0.516 121.033 120.300 0.361 0.000 2.446 21 Y HA 0.529 5.082 4.550 0.004 0.000 0.338 21 Y C 0.091 176.467 175.900 0.792 0.000 1.055 21 Y CA -0.801 57.606 58.100 0.513 0.000 1.101 21 Y CB 1.377 40.022 38.460 0.308 0.000 1.221 21 Y HN 0.474 nan 8.280 nan 0.000 0.460 22 F N 0.288 120.601 119.950 0.605 0.000 2.599 22 F HA 0.574 5.102 4.527 0.001 0.000 0.311 22 F C -1.804 174.208 175.800 0.353 0.000 1.076 22 F CA -1.981 56.281 58.000 0.435 0.000 0.937 22 F CB 0.846 39.861 39.000 0.024 0.000 1.282 22 F HN 0.402 nan 8.300 nan 0.000 0.460 23 Y N 3.294 123.712 120.300 0.196 0.000 2.359 23 Y HA 0.368 4.922 4.550 0.007 0.000 0.334 23 Y C -0.393 175.488 175.900 -0.031 0.000 1.058 23 Y CA -0.485 57.602 58.100 -0.022 0.000 1.244 23 Y CB 0.560 39.062 38.460 0.072 0.000 1.187 23 Y HN 0.781 nan 8.280 nan 0.000 0.510 24 N N 5.010 123.208 118.700 -0.837 0.000 2.609 24 N HA 0.237 4.979 4.740 0.004 0.000 0.234 24 N C 0.361 175.426 175.510 -0.742 0.000 1.001 24 N CA 0.387 53.130 53.050 -0.511 0.000 0.926 24 N CB 1.198 39.442 38.487 -0.405 0.000 1.130 24 N HN 0.885 nan 8.380 nan 0.000 0.510 25 A N 4.180 126.721 122.820 -0.465 0.000 2.024 25 A HA -0.150 4.172 4.320 0.004 0.000 0.220 25 A C 1.883 179.387 177.584 -0.134 0.000 1.164 25 A CA 1.341 53.241 52.037 -0.229 0.000 0.643 25 A CB -0.145 18.905 19.000 0.083 0.000 0.806 25 A HN 0.730 nan 8.150 nan 0.000 0.451 26 K N -0.601 119.733 120.400 -0.110 0.000 2.155 26 K HA 0.058 4.380 4.320 0.004 0.000 0.203 26 K C 1.941 178.494 176.600 -0.078 0.000 1.052 26 K CA 1.084 57.335 56.287 -0.059 0.000 0.948 26 K CB -0.153 32.331 32.500 -0.028 0.000 0.728 26 K HN 0.432 nan 8.250 nan 0.000 0.448 27 A N 0.160 122.897 122.820 -0.139 0.000 2.169 27 A HA 0.271 4.594 4.320 0.004 0.000 0.210 27 A C 1.439 178.945 177.584 -0.130 0.000 1.168 27 A CA 0.641 52.606 52.037 -0.120 0.000 0.813 27 A CB 0.062 18.985 19.000 -0.127 0.000 0.861 27 A HN 0.341 nan 8.150 nan 0.000 0.481 28 G N -1.010 107.663 108.800 -0.212 0.000 2.143 28 G HA2 -0.093 3.869 3.960 0.004 0.000 0.248 28 G HA3 -0.093 3.869 3.960 0.004 0.000 0.248 28 G C -0.098 174.776 174.900 -0.044 0.000 0.991 28 G CA 0.806 45.854 45.100 -0.086 0.000 0.689 28 G HN 1.536 nan 8.290 nan 0.000 0.522 29 L N -3.722 117.358 121.223 -0.238 0.000 2.403 29 L HA 0.900 5.242 4.340 0.004 0.000 0.253 29 L C 0.184 176.926 176.870 -0.213 0.000 1.045 29 L CA -2.009 52.771 54.840 -0.100 0.000 0.845 29 L CB 0.479 42.498 42.059 -0.067 0.000 1.447 29 L HN 0.106 nan 8.230 nan 0.000 0.411 30 c N 0.510 119.077 118.600 -0.055 0.000 2.463 30 c HA 0.744 5.316 4.570 0.004 0.000 0.380 30 c C 0.160 174.188 174.090 -0.103 0.000 1.264 30 c CA -0.123 56.160 56.329 -0.076 0.000 2.161 30 c CB 0.487 43.038 42.510 0.068 0.000 2.515 30 c HN 0.795 nan 8.230 nan 0.000 0.565 31 Q N 0.439 120.041 119.800 -0.329 0.000 2.458 31 Q HA 0.566 4.908 4.340 0.004 0.000 0.282 31 Q C -0.358 175.646 176.000 0.005 0.000 1.106 31 Q CA -0.520 55.161 55.803 -0.203 0.000 0.814 31 Q CB 2.023 30.548 28.738 -0.356 0.000 1.425 31 Q HN 0.811 nan 8.270 nan 0.000 0.437 32 T N -1.194 113.387 114.554 0.045 0.000 2.922 32 T HA 0.726 5.078 4.350 0.004 0.000 0.285 32 T C -0.457 174.465 174.700 0.370 0.000 1.005 32 T CA -0.492 61.594 62.100 -0.023 0.000 1.061 32 T CB 0.409 69.139 68.868 -0.230 0.000 1.007 32 T HN 0.495 nan 8.240 nan 0.000 0.502 33 F N -1.059 118.943 119.950 0.088 0.000 2.711 33 F HA 0.704 5.234 4.527 0.005 0.000 0.313 33 F C -1.785 174.038 175.800 0.038 0.000 1.141 33 F CA -1.808 56.244 58.000 0.087 0.000 0.941 33 F CB 0.707 39.741 39.000 0.056 0.000 1.349 33 F HN 0.441 nan 8.300 nan 0.000 0.464 34 V N 2.926 122.828 119.914 -0.019 0.000 2.406 34 V HA 0.222 4.344 4.120 0.004 0.000 0.272 34 V C -1.048 174.964 176.094 -0.137 0.000 1.043 34 V CA -0.446 61.769 62.300 -0.143 0.000 0.915 34 V CB 0.601 32.402 31.823 -0.036 0.000 0.988 34 V HN 0.735 nan 8.190 nan 0.000 0.466 35 Y N 3.681 123.723 120.300 -0.430 0.000 2.330 35 Y HA 0.600 5.152 4.550 0.002 0.000 0.336 35 Y C 1.178 176.991 175.900 -0.145 0.000 1.036 35 Y CA -0.980 56.958 58.100 -0.270 0.000 1.125 35 Y CB 1.868 40.113 38.460 -0.357 0.000 1.194 35 Y HN 0.611 nan 8.280 nan 0.000 0.469 36 G N 2.324 110.818 108.800 -0.510 0.000 2.598 36 G HA2 0.236 4.198 3.960 0.004 0.000 0.215 36 G HA3 0.236 4.198 3.960 0.004 0.000 0.215 36 G C 1.063 175.539 174.900 -0.706 0.000 1.131 36 G CA 0.482 45.279 45.100 -0.505 0.000 0.785 36 G HN 1.681 nan 8.290 nan 0.000 0.539 37 G N -1.921 105.987 108.800 -1.487 0.000 2.201 37 G HA2 -0.160 3.802 3.960 0.004 0.000 0.212 37 G HA3 -0.160 3.802 3.960 0.004 0.000 0.212 37 G C 0.357 174.972 174.900 -0.475 0.000 0.994 37 G CA 0.382 44.942 45.100 -0.901 0.000 0.644 37 G HN 1.599 nan 8.290 nan 0.000 0.508 38 c N -2.108 116.265 118.600 -0.378 0.000 3.086 38 c HA 0.839 5.411 4.570 0.004 0.000 0.311 38 c C 0.776 175.011 174.090 0.242 0.000 1.260 38 c CA -0.170 56.187 56.329 0.048 0.000 1.426 38 c CB 1.465 43.971 42.510 -0.006 0.000 1.826 38 c HN 1.129 nan 8.230 nan 0.000 0.474 39 R N 0.026 120.676 120.500 0.251 0.000 3.423 39 R HA -0.118 4.224 4.340 0.004 0.000 0.271 39 R C 0.449 176.972 176.300 0.371 0.000 1.093 39 R CA 0.872 57.130 56.100 0.264 0.000 0.730 39 R CB -2.006 28.455 30.300 0.268 0.000 1.190 39 R HN 1.482 nan 8.270 nan 0.000 0.437 40 A N 1.324 124.331 122.820 0.311 0.000 2.498 40 A HA 0.207 4.529 4.320 0.004 0.000 0.239 40 A C 0.734 178.325 177.584 0.012 0.000 1.068 40 A CA 0.376 52.476 52.037 0.104 0.000 0.766 40 A CB 0.410 19.226 19.000 -0.308 0.000 1.003 40 A HN 0.292 nan 8.150 nan 0.000 0.497 41 K N 0.575 120.975 120.400 0.001 0.000 2.179 41 K HA 0.287 4.609 4.320 0.004 0.000 0.238 41 K C 1.029 177.481 176.600 -0.247 0.000 1.033 41 K CA -0.688 55.519 56.287 -0.134 0.000 0.926 41 K CB 0.665 33.085 32.500 -0.134 0.000 1.151 41 K HN 0.677 nan 8.250 nan 0.000 0.492 42 R N 0.510 120.784 120.500 -0.377 0.000 2.189 42 R HA -0.063 4.279 4.340 0.004 0.000 0.218 42 R C 0.663 176.585 176.300 -0.630 0.000 1.074 42 R CA 0.579 56.243 56.100 -0.726 0.000 0.991 42 R CB -0.145 29.307 30.300 -1.413 0.000 0.883 42 R HN 0.354 nan 8.270 nan 0.000 0.457 43 N N 1.852 120.467 118.700 -0.142 0.000 3.303 43 N HA -0.037 4.705 4.740 0.004 0.000 0.304 43 N C -1.387 174.178 175.510 0.091 0.000 1.302 43 N CA 0.063 53.240 53.050 0.211 0.000 1.213 43 N CB -0.255 38.471 38.487 0.398 0.000 1.481 43 N HN 0.058 nan 8.380 nan 0.000 0.546 44 N N 2.062 120.579 118.700 -0.306 0.000 2.599 44 N HA 0.190 4.932 4.740 0.004 0.000 0.283 44 N C -1.863 173.405 175.510 -0.404 0.000 1.160 44 N CA -0.224 52.792 53.050 -0.056 0.000 0.869 44 N CB 0.218 38.628 38.487 -0.129 0.000 1.448 44 N HN -0.049 nan 8.380 nan 0.000 0.535 45 F N 1.353 121.457 119.950 0.257 0.000 2.561 45 F HA 0.500 5.028 4.527 0.002 0.000 0.321 45 F C 1.639 177.577 175.800 0.230 0.000 1.065 45 F CA -0.784 57.331 58.000 0.192 0.000 0.934 45 F CB 1.979 41.091 39.000 0.186 0.000 1.215 45 F HN 0.229 nan 8.300 nan 0.000 0.471 46 K N 0.138 120.733 120.400 0.326 0.000 2.400 46 K HA 0.127 4.449 4.320 0.004 0.000 0.194 46 K C -0.066 176.689 176.600 0.257 0.000 1.033 46 K CA 0.437 56.879 56.287 0.258 0.000 1.021 46 K CB 0.221 32.810 32.500 0.148 0.000 0.808 46 K HN 0.617 nan 8.250 nan 0.000 0.505 47 S N -1.918 113.854 115.700 0.121 0.000 2.579 47 S HA 0.546 5.018 4.470 0.004 0.000 0.272 47 S C 0.495 174.699 174.600 -0.661 0.000 1.141 47 S CA -0.631 57.407 58.200 -0.269 0.000 0.843 47 S CB 1.853 64.974 63.200 -0.130 0.000 1.122 47 S HN -0.028 nan 8.310 nan 0.000 0.468 48 A N 0.825 122.973 122.820 -1.120 0.000 1.930 48 A HA -0.011 4.311 4.320 0.004 0.000 0.217 48 A C 1.933 179.290 177.584 -0.379 0.000 1.175 48 A CA 1.683 53.237 52.037 -0.804 0.000 0.627 48 A CB -1.025 17.629 19.000 -0.575 0.000 0.815 48 A HN 0.975 nan 8.150 nan 0.000 0.443 49 E N -0.140 119.887 120.200 -0.289 0.000 2.051 49 E HA -0.245 4.107 4.350 0.004 0.000 0.192 49 E C 1.307 177.790 176.600 -0.195 0.000 0.991 49 E CA 1.425 57.712 56.400 -0.188 0.000 0.799 49 E CB -0.130 29.494 29.700 -0.127 0.000 0.748 49 E HN 0.517 nan 8.360 nan 0.000 0.449 50 D N 0.107 120.404 120.400 -0.173 0.000 2.123 50 D HA -0.179 4.463 4.640 0.004 0.000 0.196 50 D C 2.004 178.014 176.300 -0.484 0.000 0.992 50 D CA 1.101 55.020 54.000 -0.135 0.000 0.833 50 D CB -0.728 40.126 40.800 0.090 0.000 0.954 50 D HN 0.248 nan 8.370 nan 0.000 0.455 51 c N 0.220 118.376 118.600 -0.740 0.000 2.432 51 c HA -0.058 4.514 4.570 0.004 0.000 0.277 51 c C 2.739 176.428 174.090 -0.668 0.000 1.249 51 c CA 0.407 55.947 56.329 -1.315 0.000 1.725 51 c CB -1.221 40.946 42.510 -0.571 0.000 2.028 51 c HN 0.292 nan 8.230 nan 0.000 0.477 52 L N 0.135 121.141 121.223 -0.362 0.000 2.141 52 L HA -0.056 4.286 4.340 0.004 0.000 0.209 52 L C 2.958 179.688 176.870 -0.233 0.000 1.094 52 L CA 1.383 56.086 54.840 -0.230 0.000 0.763 52 L CB -0.611 41.364 42.059 -0.140 0.000 0.908 52 L HN 0.328 nan 8.230 nan 0.000 0.437 53 R N -1.043 119.325 120.500 -0.221 0.000 2.189 53 R HA -0.065 4.277 4.340 0.004 0.000 0.218 53 R C 1.975 178.188 176.300 -0.146 0.000 1.074 53 R CA 1.442 57.451 56.100 -0.151 0.000 0.991 53 R CB -0.174 30.064 30.300 -0.103 0.000 0.883 53 R HN 0.312 nan 8.270 nan 0.000 0.457 54 T N -1.325 113.104 114.554 -0.208 0.000 3.033 54 T HA 0.017 4.369 4.350 0.004 0.000 0.248 54 T C 1.508 176.105 174.700 -0.172 0.000 1.040 54 T CA 0.514 62.559 62.100 -0.091 0.000 1.133 54 T CB 0.291 69.228 68.868 0.115 0.000 0.895 54 T HN 0.274 nan 8.240 nan 0.000 0.465 55 c N 1.513 119.910 118.600 -0.339 0.000 3.392 55 c HA 0.484 5.056 4.570 0.004 0.000 0.301 55 c C 1.669 175.220 174.090 -0.897 0.000 1.354 55 c CA -1.428 54.566 56.329 -0.558 0.000 1.732 55 c CB -0.778 41.437 42.510 -0.491 0.000 2.269 55 c HN 0.589 nan 8.230 nan 0.000 0.673 56 G N 0.312 108.782 108.800 -0.550 0.000 2.178 56 G HA2 0.355 4.317 3.960 0.004 0.000 0.244 56 G HA3 0.355 4.317 3.960 0.004 0.000 0.244 56 G C 1.152 175.861 174.900 -0.318 0.000 1.213 56 G CA 1.051 45.922 45.100 -0.382 0.000 0.912 56 G HN 1.211 nan 8.290 nan 0.000 0.474 57 G N 0.917 109.608 108.800 -0.182 0.000 2.176 57 G HA2 0.112 4.074 3.960 0.004 0.000 0.253 57 G HA3 0.112 4.074 3.960 0.004 0.000 0.253 57 G C 0.882 175.742 174.900 -0.067 0.000 0.979 57 G CA 0.852 45.915 45.100 -0.061 0.000 0.641 57 G HN 1.930 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.684 122.820 -0.227 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 58 A CB 0.000 18.857 19.000 -0.239 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486