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 1p2n_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcLARIIR 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 0.000 176.160 176.300 -0.234 0.000 0.893 1 R CA 0.000 55.984 56.100 -0.193 0.000 0.921 1 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 2 P HA 0.165 nan 4.420 nan 0.000 0.269 2 P C 0.196 177.221 177.300 -0.458 0.000 1.209 2 P CA -0.211 62.602 63.100 -0.479 0.000 0.776 2 P CB 0.611 31.735 31.700 -0.960 0.000 0.876 3 D N 0.880 121.144 120.400 -0.227 0.000 2.218 3 D HA -0.121 4.522 4.640 0.004 0.000 0.204 3 D C 1.535 177.811 176.300 -0.039 0.000 0.976 3 D CA 0.996 54.937 54.000 -0.097 0.000 0.853 3 D CB -0.410 40.383 40.800 -0.011 0.000 0.939 3 D HN 0.501 nan 8.370 nan 0.000 0.481 4 F N 0.047 120.023 119.950 0.043 0.000 2.408 4 F HA -0.091 4.438 4.527 0.003 0.000 0.300 4 F C 1.948 177.812 175.800 0.106 0.000 1.090 4 F CA -0.146 57.885 58.000 0.050 0.000 1.427 4 F CB -1.435 37.582 39.000 0.028 0.000 1.070 4 F HN -0.072 nan 8.300 nan 0.000 0.549 5 c N 1.223 119.786 118.600 -0.062 0.000 2.432 5 c HA 0.021 4.594 4.570 0.004 0.000 0.282 5 c C 2.587 176.842 174.090 0.274 0.000 1.388 5 c CA 0.519 56.932 56.329 0.141 0.000 1.777 5 c CB -1.504 40.928 42.510 -0.131 0.000 1.882 5 c HN 0.591 nan 8.230 nan 0.000 0.520 6 L N 0.051 121.374 121.223 0.165 0.000 2.592 6 L HA 0.128 4.470 4.340 0.004 0.000 0.227 6 L C 0.674 177.626 176.870 0.137 0.000 1.127 6 L CA 0.425 55.358 54.840 0.155 0.000 0.884 6 L CB -0.386 41.727 42.059 0.089 0.000 1.065 6 L HN 0.289 nan 8.230 nan 0.000 0.457 7 E N 2.154 122.447 120.200 0.155 0.000 2.331 7 E HA 0.236 4.588 4.350 0.004 0.000 0.272 7 E C -2.075 174.569 176.600 0.074 0.000 1.036 7 E CA -1.984 54.476 56.400 0.100 0.000 0.864 7 E CB 0.600 30.355 29.700 0.093 0.000 1.035 7 E HN -0.028 nan 8.360 nan 0.000 0.408 8 P HA 0.118 nan 4.420 nan 0.000 0.270 8 P C -2.389 174.750 177.300 -0.268 0.000 1.223 8 P CA -1.088 61.943 63.100 -0.114 0.000 0.785 8 P CB -0.403 31.242 31.700 -0.092 0.000 0.923 9 P HA 0.020 nan 4.420 nan 0.000 0.269 9 P C -1.210 175.819 177.300 -0.452 0.000 1.209 9 P CA 0.368 62.859 63.100 -1.016 0.000 0.776 9 P CB 0.209 30.702 31.700 -2.013 0.000 0.876 10 Y N 1.417 121.483 120.300 -0.389 0.000 2.338 10 Y HA 0.249 4.800 4.550 0.002 0.000 0.328 10 Y C 1.200 177.253 175.900 0.254 0.000 0.965 10 Y CA -0.135 57.939 58.100 -0.043 0.000 1.208 10 Y CB 1.225 39.676 38.460 -0.015 0.000 1.132 10 Y HN 0.266 nan 8.280 nan 0.000 0.469 11 T N 3.787 118.250 114.554 -0.153 0.000 2.812 11 T HA 0.283 4.635 4.350 0.004 0.000 0.264 11 T C 0.743 175.244 174.700 -0.330 0.000 1.042 11 T CA 1.381 63.455 62.100 -0.044 0.000 1.140 11 T CB -0.713 68.115 68.868 -0.065 0.000 0.870 11 T HN 1.171 nan 8.240 nan 0.000 0.445 12 G N 1.445 109.695 108.800 -0.916 0.000 2.757 12 G HA2 -0.115 3.848 3.960 0.004 0.000 0.638 12 G HA3 -0.115 3.848 3.960 0.004 0.000 0.638 12 G C -2.047 172.674 174.900 -0.298 0.000 1.344 12 G CA -0.264 44.416 45.100 -0.700 0.000 0.855 12 G HN 0.168 nan 8.290 nan 0.000 0.537 13 P HA 0.176 nan 4.420 nan 0.000 0.235 13 P C 1.020 178.262 177.300 -0.096 0.000 1.177 13 P CA 0.658 63.708 63.100 -0.083 0.000 0.785 13 P CB 0.124 31.813 31.700 -0.018 0.000 0.885 14 c N 0.622 119.144 118.600 -0.130 0.000 2.656 14 c HA 0.194 4.767 4.570 0.004 0.000 0.391 14 c C 1.776 175.771 174.090 -0.158 0.000 1.300 14 c CA -0.216 56.029 56.329 -0.141 0.000 2.302 14 c CB -0.400 42.004 42.510 -0.176 0.000 2.655 14 c HN 0.173 nan 8.230 nan 0.000 0.656 15 L N 2.162 123.308 121.223 -0.129 0.000 3.034 15 L HA 0.313 4.655 4.340 0.004 0.000 0.245 15 L C 0.935 177.734 176.870 -0.118 0.000 1.295 15 L CA 0.034 54.805 54.840 -0.114 0.000 1.068 15 L CB -1.033 40.978 42.059 -0.079 0.000 1.426 15 L HN 0.762 nan 8.230 nan 0.000 0.531 16 A N 0.630 123.355 122.820 -0.159 0.000 2.239 16 A HA 0.616 4.938 4.320 0.004 0.000 0.303 16 A C 0.304 177.803 177.584 -0.142 0.000 1.114 16 A CA -0.464 51.487 52.037 -0.143 0.000 0.871 16 A CB 0.672 19.571 19.000 -0.169 0.000 1.201 16 A HN 0.398 nan 8.150 nan 0.000 0.506 17 R N 0.681 121.114 120.500 -0.112 0.000 2.629 17 R HA 0.445 4.787 4.340 0.004 0.000 0.277 17 R C -1.698 174.546 176.300 -0.093 0.000 1.637 17 R CA -0.106 55.935 56.100 -0.098 0.000 1.663 17 R CB -0.064 30.195 30.300 -0.069 0.000 1.228 17 R HN 0.669 nan 8.270 nan 0.000 0.632 18 I N 4.263 124.766 120.570 -0.112 0.000 2.336 18 I HA 0.284 4.457 4.170 0.004 0.000 0.292 18 I C 0.450 176.495 176.117 -0.120 0.000 0.991 18 I CA -0.785 60.471 61.300 -0.075 0.000 1.227 18 I CB 1.781 39.772 38.000 -0.016 0.000 1.366 18 I HN 0.325 nan 8.210 nan 0.000 0.466 19 I N 7.065 127.565 120.570 -0.117 0.000 2.452 19 I HA 0.196 4.369 4.170 0.004 0.000 0.287 19 I C 0.364 176.342 176.117 -0.231 0.000 1.079 19 I CA 0.040 61.220 61.300 -0.200 0.000 1.387 19 I CB 0.005 37.917 38.000 -0.147 0.000 1.404 19 I HN 0.504 nan 8.210 nan 0.000 0.522 20 R N 5.015 125.255 120.500 -0.433 0.000 2.855 20 R HA 0.550 4.893 4.340 0.004 0.000 0.266 20 R C -1.469 174.734 176.300 -0.162 0.000 1.034 20 R CA -1.140 54.797 56.100 -0.273 0.000 0.944 20 R CB 1.789 31.851 30.300 -0.398 0.000 1.219 20 R HN 0.311 nan 8.270 nan 0.000 0.474 21 Y N 0.550 121.081 120.300 0.385 0.000 2.446 21 Y HA 0.543 5.095 4.550 0.004 0.000 0.338 21 Y C 0.090 176.467 175.900 0.795 0.000 1.055 21 Y CA -0.804 57.614 58.100 0.530 0.000 1.101 21 Y CB 1.415 40.062 38.460 0.313 0.000 1.221 21 Y HN 0.477 nan 8.280 nan 0.000 0.460 22 F N 0.326 120.632 119.950 0.592 0.000 2.599 22 F HA 0.579 5.107 4.527 0.001 0.000 0.311 22 F C -1.826 174.180 175.800 0.342 0.000 1.076 22 F CA -2.004 56.248 58.000 0.420 0.000 0.937 22 F CB 0.836 39.838 39.000 0.004 0.000 1.282 22 F HN 0.403 nan 8.300 nan 0.000 0.460 23 Y N 3.240 123.628 120.300 0.146 0.000 2.336 23 Y HA 0.388 4.942 4.550 0.007 0.000 0.335 23 Y C -0.468 175.381 175.900 -0.086 0.000 1.046 23 Y CA -0.504 57.558 58.100 -0.063 0.000 1.198 23 Y CB 0.607 39.095 38.460 0.048 0.000 1.182 23 Y HN 0.783 nan 8.280 nan 0.000 0.502 24 N N 4.929 123.093 118.700 -0.894 0.000 2.546 24 N HA 0.260 5.002 4.740 0.004 0.000 0.238 24 N C 0.347 175.386 175.510 -0.785 0.000 0.984 24 N CA 0.368 53.081 53.050 -0.561 0.000 0.935 24 N CB 1.221 39.450 38.487 -0.429 0.000 1.122 24 N HN 0.883 nan 8.380 nan 0.000 0.510 25 A N 4.321 126.839 122.820 -0.503 0.000 1.978 25 A HA -0.167 4.155 4.320 0.004 0.000 0.220 25 A C 1.916 179.410 177.584 -0.150 0.000 1.170 25 A CA 1.393 53.281 52.037 -0.248 0.000 0.636 25 A CB -0.205 18.834 19.000 0.066 0.000 0.810 25 A HN 0.739 nan 8.150 nan 0.000 0.448 26 K N -0.554 119.776 120.400 -0.117 0.000 2.097 26 K HA -0.032 4.290 4.320 0.004 0.000 0.206 26 K C 2.063 178.613 176.600 -0.084 0.000 1.049 26 K CA 1.231 57.479 56.287 -0.065 0.000 0.933 26 K CB -0.221 32.260 32.500 -0.032 0.000 0.717 26 K HN 0.456 nan 8.250 nan 0.000 0.442 27 A N 0.019 122.752 122.820 -0.144 0.000 2.095 27 A HA 0.239 4.561 4.320 0.004 0.000 0.212 27 A C 1.510 179.016 177.584 -0.131 0.000 1.162 27 A CA 0.802 52.764 52.037 -0.125 0.000 0.753 27 A CB 0.023 18.943 19.000 -0.134 0.000 0.840 27 A HN 0.374 nan 8.150 nan 0.000 0.468 28 G N -1.351 107.320 108.800 -0.215 0.000 2.136 28 G HA2 -0.068 3.895 3.960 0.004 0.000 0.242 28 G HA3 -0.068 3.895 3.960 0.004 0.000 0.242 28 G C -0.097 174.781 174.900 -0.037 0.000 0.989 28 G CA 0.704 45.753 45.100 -0.085 0.000 0.682 28 G HN 1.549 nan 8.290 nan 0.000 0.522 29 L N -3.645 117.442 121.223 -0.227 0.000 2.502 29 L HA 0.905 5.247 4.340 0.004 0.000 0.253 29 L C 0.175 176.921 176.870 -0.207 0.000 1.070 29 L CA -2.023 52.764 54.840 -0.088 0.000 0.871 29 L CB 0.389 42.413 42.059 -0.058 0.000 1.487 29 L HN 0.127 nan 8.230 nan 0.000 0.408 30 c N 0.395 118.963 118.600 -0.054 0.000 2.463 30 c HA 0.761 5.333 4.570 0.004 0.000 0.380 30 c C 0.136 174.168 174.090 -0.097 0.000 1.264 30 c CA -0.119 56.160 56.329 -0.083 0.000 2.161 30 c CB 0.545 43.087 42.510 0.053 0.000 2.515 30 c HN 0.779 nan 8.230 nan 0.000 0.565 31 Q N 0.363 119.986 119.800 -0.294 0.000 2.458 31 Q HA 0.548 4.891 4.340 0.004 0.000 0.282 31 Q C -0.382 175.673 176.000 0.091 0.000 1.106 31 Q CA -0.503 55.216 55.803 -0.140 0.000 0.814 31 Q CB 2.109 30.680 28.738 -0.278 0.000 1.425 31 Q HN 0.816 nan 8.270 nan 0.000 0.437 32 T N -1.176 113.443 114.554 0.107 0.000 2.899 32 T HA 0.712 5.065 4.350 0.004 0.000 0.284 32 T C -0.431 174.501 174.700 0.386 0.000 1.004 32 T CA -0.458 61.655 62.100 0.021 0.000 1.043 32 T CB 0.388 69.142 68.868 -0.190 0.000 1.013 32 T HN 0.492 nan 8.240 nan 0.000 0.518 33 F N -1.056 118.943 119.950 0.082 0.000 2.741 33 F HA 0.696 5.226 4.527 0.005 0.000 0.313 33 F C -1.832 173.983 175.800 0.025 0.000 1.153 33 F CA -1.790 56.253 58.000 0.070 0.000 0.931 33 F CB 0.725 39.738 39.000 0.022 0.000 1.335 33 F HN 0.444 nan 8.300 nan 0.000 0.460 34 V N 2.986 122.863 119.914 -0.061 0.000 2.383 34 V HA 0.231 4.353 4.120 0.004 0.000 0.275 34 V C -1.037 174.951 176.094 -0.177 0.000 1.036 34 V CA -0.468 61.726 62.300 -0.176 0.000 0.889 34 V CB 0.618 32.409 31.823 -0.053 0.000 0.985 34 V HN 0.739 nan 8.190 nan 0.000 0.459 35 Y N 3.651 123.673 120.300 -0.463 0.000 2.342 35 Y HA 0.603 5.154 4.550 0.002 0.000 0.334 35 Y C 1.180 176.987 175.900 -0.156 0.000 1.067 35 Y CA -0.905 57.022 58.100 -0.289 0.000 1.128 35 Y CB 1.892 40.135 38.460 -0.360 0.000 1.200 35 Y HN 0.608 nan 8.280 nan 0.000 0.464 36 G N 2.187 110.670 108.800 -0.527 0.000 2.534 36 G HA2 0.255 4.217 3.960 0.004 0.000 0.217 36 G HA3 0.255 4.217 3.960 0.004 0.000 0.217 36 G C 1.032 175.519 174.900 -0.688 0.000 1.128 36 G CA 0.490 45.285 45.100 -0.509 0.000 0.784 36 G HN 1.648 nan 8.290 nan 0.000 0.542 37 G N -1.871 106.080 108.800 -1.416 0.000 2.253 37 G HA2 -0.160 3.803 3.960 0.004 0.000 0.209 37 G HA3 -0.160 3.803 3.960 0.004 0.000 0.209 37 G C 0.366 174.979 174.900 -0.478 0.000 0.997 37 G CA 0.361 44.955 45.100 -0.843 0.000 0.640 37 G HN 1.530 nan 8.290 nan 0.000 0.496 38 c N -1.931 116.430 118.600 -0.400 0.000 3.173 38 c HA 0.848 5.420 4.570 0.004 0.000 0.310 38 c C 0.842 175.076 174.090 0.239 0.000 1.306 38 c CA -0.133 56.216 56.329 0.034 0.000 1.426 38 c CB 1.435 43.940 42.510 -0.009 0.000 1.800 38 c HN 1.126 nan 8.230 nan 0.000 0.470 39 R N -0.145 120.508 120.500 0.255 0.000 3.531 39 R HA -0.119 4.223 4.340 0.004 0.000 0.280 39 R C 0.458 176.984 176.300 0.377 0.000 1.130 39 R CA 0.835 57.097 56.100 0.270 0.000 0.757 39 R CB -2.081 28.389 30.300 0.283 0.000 1.218 39 R HN 1.476 nan 8.270 nan 0.000 0.454 40 A N 1.381 124.403 122.820 0.336 0.000 2.540 40 A HA 0.170 4.492 4.320 0.004 0.000 0.239 40 A C 0.736 178.325 177.584 0.007 0.000 1.061 40 A CA 0.441 52.550 52.037 0.121 0.000 0.758 40 A CB 0.377 19.193 19.000 -0.306 0.000 0.991 40 A HN 0.289 nan 8.150 nan 0.000 0.502 41 K N 0.752 121.149 120.400 -0.005 0.000 2.179 41 K HA 0.280 4.602 4.320 0.004 0.000 0.238 41 K C 1.062 177.509 176.600 -0.255 0.000 1.033 41 K CA -0.671 55.528 56.287 -0.146 0.000 0.926 41 K CB 0.634 33.047 32.500 -0.146 0.000 1.151 41 K HN 0.681 nan 8.250 nan 0.000 0.492 42 R N 0.494 120.763 120.500 -0.385 0.000 2.148 42 R HA -0.066 4.276 4.340 0.004 0.000 0.223 42 R C 0.688 176.595 176.300 -0.655 0.000 1.088 42 R CA 0.610 56.265 56.100 -0.742 0.000 0.985 42 R CB -0.169 29.282 30.300 -1.415 0.000 0.880 42 R HN 0.361 nan 8.270 nan 0.000 0.451 43 N N 1.895 120.500 118.700 -0.158 0.000 3.245 43 N HA -0.036 4.707 4.740 0.004 0.000 0.296 43 N C -1.387 174.172 175.510 0.081 0.000 1.254 43 N CA 0.064 53.237 53.050 0.204 0.000 1.190 43 N CB -0.261 38.465 38.487 0.399 0.000 1.460 43 N HN 0.066 nan 8.380 nan 0.000 0.538 44 N N 2.059 120.569 118.700 -0.316 0.000 2.572 44 N HA 0.203 4.945 4.740 0.004 0.000 0.287 44 N C -1.884 173.373 175.510 -0.421 0.000 1.136 44 N CA -0.224 52.789 53.050 -0.062 0.000 0.900 44 N CB 0.288 38.696 38.487 -0.132 0.000 1.484 44 N HN -0.047 nan 8.380 nan 0.000 0.526 45 F N 1.396 121.499 119.950 0.254 0.000 2.577 45 F HA 0.497 5.026 4.527 0.002 0.000 0.318 45 F C 1.635 177.576 175.800 0.234 0.000 1.065 45 F CA -0.786 57.330 58.000 0.193 0.000 0.929 45 F CB 2.018 41.134 39.000 0.193 0.000 1.237 45 F HN 0.240 nan 8.300 nan 0.000 0.468 46 K N 0.160 120.757 120.400 0.328 0.000 2.418 46 K HA 0.103 4.425 4.320 0.004 0.000 0.195 46 K C 0.022 176.795 176.600 0.287 0.000 1.035 46 K CA 0.560 57.005 56.287 0.263 0.000 1.003 46 K CB 0.203 32.793 32.500 0.150 0.000 0.793 46 K HN 0.610 nan 8.250 nan 0.000 0.494 47 S N -1.827 113.973 115.700 0.166 0.000 2.564 47 S HA 0.537 5.010 4.470 0.004 0.000 0.274 47 S C 0.508 174.759 174.600 -0.583 0.000 1.124 47 S CA -0.615 57.464 58.200 -0.201 0.000 0.869 47 S CB 1.953 65.092 63.200 -0.101 0.000 1.105 47 S HN -0.007 nan 8.310 nan 0.000 0.472 48 A N 1.068 123.210 122.820 -1.130 0.000 1.933 48 A HA -0.046 4.276 4.320 0.004 0.000 0.218 48 A C 1.940 179.290 177.584 -0.390 0.000 1.175 48 A CA 1.772 53.304 52.037 -0.840 0.000 0.628 48 A CB -1.030 17.579 19.000 -0.651 0.000 0.814 48 A HN 0.984 nan 8.150 nan 0.000 0.444 49 E N -0.144 119.880 120.200 -0.293 0.000 2.051 49 E HA -0.246 4.106 4.350 0.004 0.000 0.192 49 E C 1.311 177.796 176.600 -0.192 0.000 0.991 49 E CA 1.430 57.717 56.400 -0.189 0.000 0.799 49 E CB -0.136 29.489 29.700 -0.125 0.000 0.748 49 E HN 0.528 nan 8.360 nan 0.000 0.449 50 D N 0.154 120.455 120.400 -0.164 0.000 2.123 50 D HA -0.180 4.462 4.640 0.004 0.000 0.196 50 D C 2.010 178.029 176.300 -0.468 0.000 0.992 50 D CA 1.069 54.993 54.000 -0.127 0.000 0.833 50 D CB -0.747 40.115 40.800 0.104 0.000 0.954 50 D HN 0.251 nan 8.370 nan 0.000 0.455 51 c N 0.285 118.442 118.600 -0.739 0.000 2.432 51 c HA -0.055 4.517 4.570 0.004 0.000 0.277 51 c C 2.767 176.460 174.090 -0.662 0.000 1.249 51 c CA 0.368 55.905 56.329 -1.320 0.000 1.725 51 c CB -1.221 40.915 42.510 -0.623 0.000 2.028 51 c HN 0.289 nan 8.230 nan 0.000 0.477 52 L N 0.191 121.195 121.223 -0.365 0.000 2.093 52 L HA -0.078 4.265 4.340 0.004 0.000 0.208 52 L C 2.981 179.711 176.870 -0.234 0.000 1.085 52 L CA 1.458 56.158 54.840 -0.234 0.000 0.755 52 L CB -0.628 41.343 42.059 -0.147 0.000 0.904 52 L HN 0.342 nan 8.230 nan 0.000 0.435 53 R N -1.004 119.364 120.500 -0.219 0.000 2.148 53 R HA -0.074 4.268 4.340 0.004 0.000 0.223 53 R C 2.066 178.279 176.300 -0.144 0.000 1.088 53 R CA 1.559 57.569 56.100 -0.150 0.000 0.985 53 R CB -0.224 30.015 30.300 -0.101 0.000 0.880 53 R HN 0.323 nan 8.270 nan 0.000 0.451 54 T N -1.181 113.254 114.554 -0.198 0.000 3.010 54 T HA 0.002 4.354 4.350 0.004 0.000 0.252 54 T C 1.583 176.180 174.700 -0.172 0.000 1.047 54 T CA 0.589 62.639 62.100 -0.084 0.000 1.140 54 T CB 0.233 69.182 68.868 0.135 0.000 0.885 54 T HN 0.282 nan 8.240 nan 0.000 0.464 55 c N 1.421 119.818 118.600 -0.338 0.000 3.392 55 c HA 0.484 5.056 4.570 0.004 0.000 0.301 55 c C 1.688 175.232 174.090 -0.911 0.000 1.354 55 c CA -1.421 54.574 56.329 -0.557 0.000 1.732 55 c CB -0.804 41.417 42.510 -0.482 0.000 2.269 55 c HN 0.593 nan 8.230 nan 0.000 0.673 56 G N 0.249 108.705 108.800 -0.574 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 1.149 175.848 174.900 -0.335 0.000 1.213 56 G CA 1.024 45.879 45.100 -0.408 0.000 0.912 56 G HN 1.204 nan 8.290 nan 0.000 0.474 57 G N 0.871 109.558 108.800 -0.188 0.000 2.176 57 G HA2 0.110 4.072 3.960 0.004 0.000 0.253 57 G HA3 0.110 4.072 3.960 0.004 0.000 0.253 57 G C 0.906 175.765 174.900 -0.068 0.000 0.979 57 G CA 0.885 45.945 45.100 -0.068 0.000 0.641 57 G HN 1.956 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.686 122.820 -0.223 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 58 A CB 0.000 18.864 19.000 -0.226 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486