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_B 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 0.000 176.154 176.300 -0.243 0.000 0.893 1 R CA 0.000 55.979 56.100 -0.202 0.000 0.921 1 R CB 0.000 30.143 30.300 -0.261 0.000 0.687 2 P HA 0.140 nan 4.420 nan 0.000 0.266 2 P C 0.205 177.226 177.300 -0.464 0.000 1.195 2 P CA -0.161 62.646 63.100 -0.488 0.000 0.768 2 P CB 0.599 31.705 31.700 -0.991 0.000 0.838 3 D N 0.970 121.231 120.400 -0.232 0.000 2.264 3 D HA -0.106 4.536 4.640 0.004 0.000 0.208 3 D C 1.523 177.800 176.300 -0.040 0.000 0.966 3 D CA 0.928 54.867 54.000 -0.102 0.000 0.864 3 D CB -0.351 40.438 40.800 -0.017 0.000 0.933 3 D HN 0.490 nan 8.370 nan 0.000 0.499 4 F N -0.016 119.958 119.950 0.040 0.000 2.408 4 F HA -0.072 4.457 4.527 0.003 0.000 0.300 4 F C 1.928 177.788 175.800 0.099 0.000 1.090 4 F CA -0.189 57.839 58.000 0.046 0.000 1.427 4 F CB -1.428 37.587 39.000 0.026 0.000 1.070 4 F HN -0.080 nan 8.300 nan 0.000 0.549 5 c N 1.225 119.782 118.600 -0.071 0.000 2.437 5 c HA 0.040 4.612 4.570 0.004 0.000 0.283 5 c C 2.556 176.807 174.090 0.268 0.000 1.424 5 c CA 0.466 56.871 56.329 0.128 0.000 1.782 5 c CB -1.510 40.912 42.510 -0.147 0.000 1.833 5 c HN 0.586 nan 8.230 nan 0.000 0.532 6 L N 0.090 121.410 121.223 0.162 0.000 2.592 6 L HA 0.130 4.472 4.340 0.004 0.000 0.227 6 L C 0.639 177.590 176.870 0.135 0.000 1.127 6 L CA 0.429 55.363 54.840 0.156 0.000 0.884 6 L CB -0.393 41.719 42.059 0.089 0.000 1.065 6 L HN 0.289 nan 8.230 nan 0.000 0.457 7 E N 2.179 122.468 120.200 0.149 0.000 2.331 7 E HA 0.242 4.594 4.350 0.004 0.000 0.272 7 E C -2.077 174.558 176.600 0.059 0.000 1.036 7 E CA -1.977 54.477 56.400 0.090 0.000 0.864 7 E CB 0.622 30.370 29.700 0.080 0.000 1.035 7 E HN -0.027 nan 8.360 nan 0.000 0.408 8 P HA 0.126 nan 4.420 nan 0.000 0.272 8 P C -2.393 174.726 177.300 -0.301 0.000 1.230 8 P CA -1.136 61.880 63.100 -0.140 0.000 0.788 8 P CB -0.429 31.204 31.700 -0.111 0.000 0.949 9 P HA 0.010 nan 4.420 nan 0.000 0.268 9 P C -1.200 175.814 177.300 -0.478 0.000 1.205 9 P CA 0.390 62.856 63.100 -1.057 0.000 0.771 9 P CB 0.190 30.661 31.700 -2.050 0.000 0.858 10 Y N 1.595 121.645 120.300 -0.416 0.000 2.338 10 Y HA 0.242 4.794 4.550 0.003 0.000 0.328 10 Y C 1.258 177.303 175.900 0.241 0.000 0.965 10 Y CA -0.142 57.921 58.100 -0.061 0.000 1.208 10 Y CB 1.155 39.599 38.460 -0.026 0.000 1.132 10 Y HN 0.271 nan 8.280 nan 0.000 0.469 11 T N 3.781 118.252 114.554 -0.137 0.000 2.812 11 T HA 0.266 4.618 4.350 0.004 0.000 0.264 11 T C 0.722 175.249 174.700 -0.288 0.000 1.042 11 T CA 1.448 63.538 62.100 -0.017 0.000 1.140 11 T CB -0.724 68.112 68.868 -0.053 0.000 0.870 11 T HN 1.165 nan 8.240 nan 0.000 0.445 12 G N 1.359 109.635 108.800 -0.873 0.000 2.712 12 G HA2 -0.107 3.855 3.960 0.004 0.000 0.683 12 G HA3 -0.107 3.855 3.960 0.004 0.000 0.683 12 G C -2.079 172.638 174.900 -0.306 0.000 1.320 12 G CA -0.284 44.411 45.100 -0.675 0.000 0.847 12 G HN 0.152 nan 8.290 nan 0.000 0.553 13 P HA 0.175 nan 4.420 nan 0.000 0.235 13 P C 0.992 178.234 177.300 -0.098 0.000 1.177 13 P CA 0.652 63.700 63.100 -0.085 0.000 0.785 13 P CB 0.131 31.819 31.700 -0.019 0.000 0.885 14 c N 1.160 119.680 118.600 -0.133 0.000 2.595 14 c HA 0.270 4.842 4.570 0.004 0.000 0.384 14 c C 1.770 175.764 174.090 -0.161 0.000 1.289 14 c CA 0.318 56.561 56.329 -0.143 0.000 2.372 14 c CB 0.431 42.835 42.510 -0.176 0.000 2.593 14 c HN 0.332 nan 8.230 nan 0.000 0.639 15 T N -0.879 113.597 114.554 -0.130 0.000 3.258 15 T HA 0.501 4.853 4.350 0.004 0.000 0.259 15 T C 0.186 174.814 174.700 -0.120 0.000 0.963 15 T CA -0.106 61.925 62.100 -0.116 0.000 0.919 15 T CB -0.125 68.695 68.868 -0.080 0.000 1.110 15 T HN 0.822 nan 8.240 nan 0.000 0.550 16 A N 1.375 124.098 122.820 -0.161 0.000 2.249 16 A HA 0.756 5.078 4.320 0.004 0.000 0.281 16 A C 0.541 178.039 177.584 -0.144 0.000 1.127 16 A CA -1.013 50.937 52.037 -0.145 0.000 0.833 16 A CB 0.625 19.520 19.000 -0.174 0.000 1.140 16 A HN 0.502 nan 8.150 nan 0.000 0.502 17 R N 0.674 121.106 120.500 -0.113 0.000 2.629 17 R HA 0.438 4.780 4.340 0.004 0.000 0.277 17 R C -1.688 174.556 176.300 -0.093 0.000 1.637 17 R CA -0.110 55.931 56.100 -0.099 0.000 1.663 17 R CB -0.061 30.197 30.300 -0.069 0.000 1.228 17 R HN 0.674 nan 8.270 nan 0.000 0.632 18 I N 4.153 124.656 120.570 -0.112 0.000 2.336 18 I HA 0.296 4.468 4.170 0.004 0.000 0.292 18 I C 0.460 176.506 176.117 -0.118 0.000 0.991 18 I CA -0.812 60.443 61.300 -0.074 0.000 1.227 18 I CB 1.846 39.836 38.000 -0.016 0.000 1.366 18 I HN 0.312 nan 8.210 nan 0.000 0.466 19 I N 6.965 127.467 120.570 -0.114 0.000 2.452 19 I HA 0.213 4.385 4.170 0.004 0.000 0.287 19 I C 0.361 176.344 176.117 -0.223 0.000 1.079 19 I CA -0.021 61.163 61.300 -0.195 0.000 1.387 19 I CB 0.026 37.940 38.000 -0.144 0.000 1.404 19 I HN 0.507 nan 8.210 nan 0.000 0.522 20 R N 5.001 125.246 120.500 -0.424 0.000 2.905 20 R HA 0.559 4.901 4.340 0.004 0.000 0.260 20 R C -1.457 174.753 176.300 -0.150 0.000 1.086 20 R CA -1.128 54.814 56.100 -0.263 0.000 0.978 20 R CB 1.775 31.832 30.300 -0.405 0.000 1.215 20 R HN 0.307 nan 8.270 nan 0.000 0.480 21 Y N 0.493 121.012 120.300 0.365 0.000 2.468 21 Y HA 0.526 5.078 4.550 0.004 0.000 0.342 21 Y C 0.061 176.424 175.900 0.773 0.000 1.021 21 Y CA -0.826 57.581 58.100 0.512 0.000 1.079 21 Y CB 1.413 40.058 38.460 0.309 0.000 1.226 21 Y HN 0.472 nan 8.280 nan 0.000 0.460 22 F N 0.301 120.608 119.950 0.595 0.000 2.599 22 F HA 0.586 5.114 4.527 0.001 0.000 0.311 22 F C -1.782 174.232 175.800 0.356 0.000 1.076 22 F CA -2.018 56.238 58.000 0.427 0.000 0.937 22 F CB 0.851 39.863 39.000 0.021 0.000 1.282 22 F HN 0.404 nan 8.300 nan 0.000 0.460 23 Y N 3.167 123.575 120.300 0.181 0.000 2.336 23 Y HA 0.375 4.929 4.550 0.006 0.000 0.335 23 Y C -0.412 175.460 175.900 -0.046 0.000 1.046 23 Y CA -0.476 57.607 58.100 -0.028 0.000 1.198 23 Y CB 0.586 39.090 38.460 0.074 0.000 1.182 23 Y HN 0.781 nan 8.280 nan 0.000 0.502 24 N N 4.965 123.153 118.700 -0.852 0.000 2.609 24 N HA 0.246 4.988 4.740 0.004 0.000 0.234 24 N C 0.329 175.390 175.510 -0.748 0.000 1.001 24 N CA 0.349 53.086 53.050 -0.521 0.000 0.926 24 N CB 1.154 39.396 38.487 -0.408 0.000 1.130 24 N HN 0.871 nan 8.380 nan 0.000 0.510 25 A N 4.084 126.628 122.820 -0.460 0.000 2.024 25 A HA -0.144 4.178 4.320 0.004 0.000 0.220 25 A C 1.924 179.433 177.584 -0.126 0.000 1.164 25 A CA 1.317 53.229 52.037 -0.208 0.000 0.643 25 A CB -0.165 18.898 19.000 0.105 0.000 0.806 25 A HN 0.721 nan 8.150 nan 0.000 0.451 26 K N -0.660 119.676 120.400 -0.106 0.000 2.097 26 K HA 0.014 4.336 4.320 0.004 0.000 0.205 26 K C 2.030 178.584 176.600 -0.077 0.000 1.050 26 K CA 1.148 57.400 56.287 -0.057 0.000 0.938 26 K CB -0.166 32.318 32.500 -0.026 0.000 0.718 26 K HN 0.451 nan 8.250 nan 0.000 0.442 27 A N -0.136 122.602 122.820 -0.138 0.000 2.115 27 A HA 0.255 4.577 4.320 0.004 0.000 0.211 27 A C 1.487 178.992 177.584 -0.131 0.000 1.169 27 A CA 0.779 52.744 52.037 -0.120 0.000 0.787 27 A CB 0.104 19.028 19.000 -0.127 0.000 0.858 27 A HN 0.354 nan 8.150 nan 0.000 0.474 28 G N -1.808 106.857 108.800 -0.224 0.000 2.143 28 G HA2 -0.158 3.804 3.960 0.004 0.000 0.249 28 G HA3 -0.158 3.804 3.960 0.004 0.000 0.249 28 G C -0.186 174.671 174.900 -0.071 0.000 0.981 28 G CA 0.640 45.679 45.100 -0.102 0.000 0.665 28 G HN 0.448 nan 8.290 nan 0.000 0.528 29 L N -0.726 120.349 121.223 -0.246 0.000 2.283 29 L HA 0.759 5.102 4.340 0.004 0.000 0.259 29 L C 0.526 177.257 176.870 -0.231 0.000 1.027 29 L CA -0.925 53.837 54.840 -0.130 0.000 0.828 29 L CB 1.617 43.619 42.059 -0.095 0.000 1.380 29 L HN 0.147 nan 8.230 nan 0.000 0.425 30 c N 0.794 119.351 118.600 -0.071 0.000 2.388 30 c HA 0.703 5.275 4.570 0.004 0.000 0.362 30 c C 0.238 174.277 174.090 -0.086 0.000 1.266 30 c CA -0.294 55.990 56.329 -0.074 0.000 2.028 30 c CB 0.725 43.275 42.510 0.067 0.000 2.440 30 c HN 0.720 nan 8.230 nan 0.000 0.547 31 Q N 1.493 121.099 119.800 -0.323 0.000 2.399 31 Q HA 0.605 4.948 4.340 0.004 0.000 0.276 31 Q C -0.053 175.964 176.000 0.028 0.000 1.098 31 Q CA -0.196 55.485 55.803 -0.203 0.000 0.827 31 Q CB 1.540 30.041 28.738 -0.395 0.000 1.386 31 Q HN 0.811 nan 8.270 nan 0.000 0.443 32 T N -0.143 114.448 114.554 0.061 0.000 2.899 32 T HA 0.751 5.103 4.350 0.004 0.000 0.284 32 T C -0.328 174.593 174.700 0.368 0.000 1.004 32 T CA -0.450 61.638 62.100 -0.021 0.000 1.043 32 T CB 0.431 69.162 68.868 -0.229 0.000 1.013 32 T HN 0.543 nan 8.240 nan 0.000 0.518 33 F N -1.134 118.865 119.950 0.081 0.000 2.741 33 F HA 0.691 5.219 4.527 0.003 0.000 0.313 33 F C -1.793 174.028 175.800 0.034 0.000 1.153 33 F CA -1.799 56.249 58.000 0.080 0.000 0.931 33 F CB 0.708 39.737 39.000 0.048 0.000 1.335 33 F HN 0.444 nan 8.300 nan 0.000 0.460 34 V N 2.999 122.893 119.914 -0.034 0.000 2.406 34 V HA 0.220 4.342 4.120 0.004 0.000 0.272 34 V C -1.020 174.982 176.094 -0.153 0.000 1.043 34 V CA -0.435 61.772 62.300 -0.154 0.000 0.915 34 V CB 0.558 32.356 31.823 -0.042 0.000 0.988 34 V HN 0.737 nan 8.190 nan 0.000 0.466 35 Y N 3.649 123.678 120.300 -0.451 0.000 2.330 35 Y HA 0.606 5.157 4.550 0.002 0.000 0.336 35 Y C 1.174 176.983 175.900 -0.153 0.000 1.036 35 Y CA -0.963 56.967 58.100 -0.284 0.000 1.125 35 Y CB 1.885 40.121 38.460 -0.374 0.000 1.194 35 Y HN 0.609 nan 8.280 nan 0.000 0.469 36 G N 2.260 110.741 108.800 -0.532 0.000 2.598 36 G HA2 0.248 4.210 3.960 0.004 0.000 0.215 36 G HA3 0.248 4.210 3.960 0.004 0.000 0.215 36 G C 1.058 175.533 174.900 -0.709 0.000 1.131 36 G CA 0.472 45.263 45.100 -0.515 0.000 0.785 36 G HN 1.666 nan 8.290 nan 0.000 0.539 37 G N -1.861 106.052 108.800 -1.479 0.000 2.218 37 G HA2 -0.171 3.791 3.960 0.004 0.000 0.216 37 G HA3 -0.171 3.791 3.960 0.004 0.000 0.216 37 G C 0.375 174.992 174.900 -0.470 0.000 0.994 37 G CA 0.400 44.974 45.100 -0.876 0.000 0.637 37 G HN 1.577 nan 8.290 nan 0.000 0.505 38 c N -1.958 116.403 118.600 -0.399 0.000 3.086 38 c HA 0.846 5.418 4.570 0.004 0.000 0.311 38 c C 0.787 175.002 174.090 0.209 0.000 1.260 38 c CA -0.174 56.167 56.329 0.020 0.000 1.426 38 c CB 1.498 43.997 42.510 -0.020 0.000 1.826 38 c HN 1.127 nan 8.230 nan 0.000 0.474 39 R N 0.080 120.725 120.500 0.240 0.000 3.423 39 R HA -0.116 4.226 4.340 0.004 0.000 0.271 39 R C 0.440 176.969 176.300 0.382 0.000 1.093 39 R CA 0.868 57.125 56.100 0.263 0.000 0.730 39 R CB -2.024 28.434 30.300 0.263 0.000 1.190 39 R HN 1.460 nan 8.270 nan 0.000 0.437 40 A N 1.290 124.311 122.820 0.335 0.000 2.498 40 A HA 0.229 4.551 4.320 0.004 0.000 0.239 40 A C 0.730 178.337 177.584 0.038 0.000 1.068 40 A CA 0.351 52.470 52.037 0.137 0.000 0.766 40 A CB 0.425 19.253 19.000 -0.288 0.000 1.003 40 A HN 0.301 nan 8.150 nan 0.000 0.497 41 K N 0.395 120.808 120.400 0.022 0.000 2.209 41 K HA 0.302 4.624 4.320 0.004 0.000 0.238 41 K C 1.044 177.502 176.600 -0.237 0.000 1.028 41 K CA -0.691 55.527 56.287 -0.116 0.000 0.935 41 K CB 0.639 33.071 32.500 -0.113 0.000 1.162 41 K HN 0.669 nan 8.250 nan 0.000 0.485 42 R N 0.489 120.769 120.500 -0.366 0.000 2.189 42 R HA -0.054 4.289 4.340 0.004 0.000 0.218 42 R C 0.659 176.590 176.300 -0.615 0.000 1.074 42 R CA 0.551 56.223 56.100 -0.712 0.000 0.991 42 R CB -0.138 29.326 30.300 -1.393 0.000 0.883 42 R HN 0.350 nan 8.270 nan 0.000 0.457 43 N N 1.880 120.498 118.700 -0.137 0.000 3.303 43 N HA -0.037 4.705 4.740 0.004 0.000 0.304 43 N C -1.386 174.166 175.510 0.069 0.000 1.302 43 N CA 0.065 53.234 53.050 0.199 0.000 1.213 43 N CB -0.267 38.456 38.487 0.393 0.000 1.481 43 N HN 0.059 nan 8.380 nan 0.000 0.546 44 N N 1.990 120.489 118.700 -0.334 0.000 2.572 44 N HA 0.208 4.950 4.740 0.004 0.000 0.287 44 N C -1.874 173.375 175.510 -0.435 0.000 1.136 44 N CA -0.225 52.775 53.050 -0.083 0.000 0.900 44 N CB 0.277 38.676 38.487 -0.147 0.000 1.484 44 N HN -0.047 nan 8.380 nan 0.000 0.526 45 F N 1.398 121.501 119.950 0.254 0.000 2.577 45 F HA 0.493 5.022 4.527 0.002 0.000 0.318 45 F C 1.640 177.576 175.800 0.227 0.000 1.065 45 F CA -0.790 57.324 58.000 0.190 0.000 0.929 45 F CB 2.034 41.145 39.000 0.186 0.000 1.237 45 F HN 0.238 nan 8.300 nan 0.000 0.468 46 K N 0.162 120.757 120.400 0.324 0.000 2.365 46 K HA 0.093 4.415 4.320 0.004 0.000 0.197 46 K C 0.053 176.812 176.600 0.265 0.000 1.042 46 K CA 0.603 57.042 56.287 0.253 0.000 0.987 46 K CB 0.176 32.765 32.500 0.147 0.000 0.779 46 K HN 0.608 nan 8.250 nan 0.000 0.484 47 S N -1.851 113.931 115.700 0.137 0.000 2.564 47 S HA 0.544 5.016 4.470 0.004 0.000 0.274 47 S C 0.518 174.741 174.600 -0.627 0.000 1.124 47 S CA -0.599 57.460 58.200 -0.235 0.000 0.869 47 S CB 1.930 65.058 63.200 -0.121 0.000 1.105 47 S HN -0.011 nan 8.310 nan 0.000 0.472 48 A N 1.006 123.125 122.820 -1.169 0.000 1.933 48 A HA -0.047 4.275 4.320 0.004 0.000 0.218 48 A C 1.941 179.287 177.584 -0.396 0.000 1.175 48 A CA 1.795 53.318 52.037 -0.856 0.000 0.628 48 A CB -1.053 17.570 19.000 -0.628 0.000 0.814 48 A HN 0.982 nan 8.150 nan 0.000 0.444 49 E N -0.205 119.814 120.200 -0.301 0.000 2.051 49 E HA -0.240 4.112 4.350 0.004 0.000 0.192 49 E C 1.316 177.794 176.600 -0.204 0.000 0.991 49 E CA 1.390 57.672 56.400 -0.196 0.000 0.799 49 E CB -0.121 29.500 29.700 -0.132 0.000 0.748 49 E HN 0.531 nan 8.360 nan 0.000 0.449 50 D N 0.146 120.436 120.400 -0.184 0.000 2.104 50 D HA -0.182 4.460 4.640 0.004 0.000 0.194 50 D C 2.014 177.997 176.300 -0.529 0.000 0.994 50 D CA 1.101 55.007 54.000 -0.157 0.000 0.830 50 D CB -0.778 40.069 40.800 0.079 0.000 0.959 50 D HN 0.252 nan 8.370 nan 0.000 0.452 51 c N 0.350 118.477 118.600 -0.788 0.000 2.413 51 c HA -0.084 4.488 4.570 0.004 0.000 0.276 51 c C 2.770 176.461 174.090 -0.664 0.000 1.236 51 c CA 0.454 55.984 56.329 -1.332 0.000 1.735 51 c CB -1.232 40.951 42.510 -0.545 0.000 2.031 51 c HN 0.298 nan 8.230 nan 0.000 0.474 52 L N 0.132 121.140 121.223 -0.359 0.000 2.141 52 L HA -0.085 4.257 4.340 0.004 0.000 0.209 52 L C 2.979 179.710 176.870 -0.231 0.000 1.094 52 L CA 1.464 56.169 54.840 -0.225 0.000 0.763 52 L CB -0.625 41.351 42.059 -0.138 0.000 0.908 52 L HN 0.360 nan 8.230 nan 0.000 0.437 53 R N -1.049 119.315 120.500 -0.226 0.000 2.148 53 R HA -0.073 4.269 4.340 0.004 0.000 0.223 53 R C 2.034 178.243 176.300 -0.152 0.000 1.088 53 R CA 1.527 57.533 56.100 -0.157 0.000 0.985 53 R CB -0.184 30.049 30.300 -0.111 0.000 0.880 53 R HN 0.314 nan 8.270 nan 0.000 0.451 54 T N -1.294 113.130 114.554 -0.215 0.000 3.033 54 T HA 0.012 4.364 4.350 0.004 0.000 0.248 54 T C 1.528 176.121 174.700 -0.178 0.000 1.040 54 T CA 0.545 62.584 62.100 -0.102 0.000 1.133 54 T CB 0.272 69.193 68.868 0.088 0.000 0.895 54 T HN 0.278 nan 8.240 nan 0.000 0.465 55 c N 1.454 119.853 118.600 -0.336 0.000 3.392 55 c HA 0.483 5.055 4.570 0.004 0.000 0.301 55 c C 1.677 175.234 174.090 -0.888 0.000 1.354 55 c CA -1.422 54.577 56.329 -0.551 0.000 1.732 55 c CB -0.780 41.446 42.510 -0.474 0.000 2.269 55 c HN 0.589 nan 8.230 nan 0.000 0.673 56 G N 0.295 108.771 108.800 -0.540 0.000 2.178 56 G HA2 0.354 4.316 3.960 0.004 0.000 0.244 56 G HA3 0.354 4.316 3.960 0.004 0.000 0.244 56 G C 1.153 175.864 174.900 -0.315 0.000 1.213 56 G CA 1.047 45.924 45.100 -0.372 0.000 0.912 56 G HN 1.209 nan 8.290 nan 0.000 0.474 57 G N 0.919 109.615 108.800 -0.173 0.000 2.176 57 G HA2 0.111 4.073 3.960 0.004 0.000 0.253 57 G HA3 0.111 4.073 3.960 0.004 0.000 0.253 57 G C 0.889 175.747 174.900 -0.070 0.000 0.979 57 G CA 0.867 45.931 45.100 -0.061 0.000 0.641 57 G HN 1.939 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.678 122.820 -0.236 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 58 A CB 0.000 18.855 19.000 -0.241 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486