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 1t8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcHARIIR 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 0.000 176.157 176.300 -0.238 0.000 0.893 1 R CA 0.000 55.981 56.100 -0.199 0.000 0.921 1 R CB 0.000 30.146 30.300 -0.257 0.000 0.687 2 P HA 0.159 nan 4.420 nan 0.000 0.268 2 P C 0.175 177.204 177.300 -0.450 0.000 1.205 2 P CA -0.193 62.622 63.100 -0.476 0.000 0.771 2 P CB 0.589 31.713 31.700 -0.959 0.000 0.858 3 D N 0.939 121.206 120.400 -0.222 0.000 2.263 3 D HA -0.114 4.529 4.640 0.004 0.000 0.208 3 D C 1.521 177.801 176.300 -0.033 0.000 0.971 3 D CA 0.955 54.898 54.000 -0.095 0.000 0.867 3 D CB -0.386 40.406 40.800 -0.013 0.000 0.929 3 D HN 0.495 nan 8.370 nan 0.000 0.492 4 F N 0.022 119.997 119.950 0.042 0.000 2.408 4 F HA -0.080 4.449 4.527 0.003 0.000 0.300 4 F C 1.922 177.783 175.800 0.102 0.000 1.090 4 F CA -0.178 57.851 58.000 0.048 0.000 1.427 4 F CB -1.424 37.593 39.000 0.028 0.000 1.070 4 F HN -0.075 nan 8.300 nan 0.000 0.549 5 c N 1.208 119.776 118.600 -0.053 0.000 2.432 5 c HA 0.039 4.611 4.570 0.004 0.000 0.282 5 c C 2.576 176.830 174.090 0.274 0.000 1.388 5 c CA 0.464 56.878 56.329 0.143 0.000 1.777 5 c CB -1.517 40.912 42.510 -0.134 0.000 1.882 5 c HN 0.587 nan 8.230 nan 0.000 0.520 6 L N 0.123 121.445 121.223 0.165 0.000 2.592 6 L HA 0.122 4.464 4.340 0.004 0.000 0.227 6 L C 0.663 177.615 176.870 0.136 0.000 1.127 6 L CA 0.451 55.384 54.840 0.156 0.000 0.884 6 L CB -0.388 41.724 42.059 0.089 0.000 1.065 6 L HN 0.290 nan 8.230 nan 0.000 0.457 7 E N 2.081 122.372 120.200 0.152 0.000 2.331 7 E HA 0.241 4.594 4.350 0.004 0.000 0.272 7 E C -2.076 174.562 176.600 0.064 0.000 1.036 7 E CA -2.003 54.453 56.400 0.094 0.000 0.864 7 E CB 0.569 30.320 29.700 0.085 0.000 1.035 7 E HN -0.032 nan 8.360 nan 0.000 0.408 8 P HA 0.126 nan 4.420 nan 0.000 0.272 8 P C -2.407 174.721 177.300 -0.288 0.000 1.230 8 P CA -1.144 61.877 63.100 -0.131 0.000 0.788 8 P CB -0.436 31.201 31.700 -0.105 0.000 0.949 9 P HA 0.026 nan 4.420 nan 0.000 0.269 9 P C -1.201 175.821 177.300 -0.463 0.000 1.209 9 P CA 0.357 62.834 63.100 -1.037 0.000 0.776 9 P CB 0.207 30.668 31.700 -2.065 0.000 0.876 10 Y N 1.522 121.586 120.300 -0.393 0.000 2.338 10 Y HA 0.248 4.800 4.550 0.003 0.000 0.328 10 Y C 1.234 177.282 175.900 0.247 0.000 0.965 10 Y CA -0.122 57.947 58.100 -0.051 0.000 1.208 10 Y CB 1.193 39.639 38.460 -0.023 0.000 1.132 10 Y HN 0.266 nan 8.280 nan 0.000 0.469 11 T N 3.804 118.261 114.554 -0.162 0.000 2.812 11 T HA 0.280 4.633 4.350 0.004 0.000 0.264 11 T C 0.696 175.199 174.700 -0.329 0.000 1.042 11 T CA 1.419 63.495 62.100 -0.041 0.000 1.140 11 T CB -0.720 68.113 68.868 -0.058 0.000 0.870 11 T HN 1.172 nan 8.240 nan 0.000 0.445 12 G N 1.385 109.628 108.800 -0.929 0.000 2.712 12 G HA2 -0.104 3.858 3.960 0.004 0.000 0.683 12 G HA3 -0.104 3.858 3.960 0.004 0.000 0.683 12 G C -2.104 172.584 174.900 -0.353 0.000 1.320 12 G CA -0.289 44.385 45.100 -0.711 0.000 0.847 12 G HN 0.146 nan 8.290 nan 0.000 0.553 13 P HA 0.171 nan 4.420 nan 0.000 0.235 13 P C 0.970 178.048 177.300 -0.370 0.000 1.177 13 P CA 0.613 63.583 63.100 -0.217 0.000 0.785 13 P CB 0.117 31.746 31.700 -0.118 0.000 0.885 14 c N 1.195 119.593 118.600 -0.338 0.000 2.604 14 c HA 0.167 4.740 4.570 0.004 0.000 0.396 14 c C 1.607 175.468 174.090 -0.382 0.000 1.282 14 c CA -0.216 55.884 56.329 -0.381 0.000 2.292 14 c CB -0.787 41.556 42.510 -0.279 0.000 2.633 14 c HN 0.364 nan 8.230 nan 0.000 0.620 15 H N 0.708 119.703 119.070 -0.125 0.000 2.605 15 H HA 0.334 4.893 4.556 0.004 0.000 0.308 15 H C 0.778 176.036 175.328 -0.118 0.000 1.080 15 H CA 0.222 56.204 56.048 -0.110 0.000 1.119 15 H CB -0.549 29.167 29.762 -0.077 0.000 1.479 15 H HN 0.724 nan 8.280 nan 0.000 0.537 16 A N 0.877 123.651 122.820 -0.077 0.000 2.246 16 A HA 0.509 4.831 4.320 0.004 0.000 0.291 16 A C 0.595 178.120 177.584 -0.099 0.000 1.103 16 A CA -0.599 51.381 52.037 -0.095 0.000 0.844 16 A CB 0.874 19.783 19.000 -0.152 0.000 1.136 16 A HN 0.401 nan 8.150 nan 0.000 0.500 17 R N 0.711 121.161 120.500 -0.084 0.000 2.629 17 R HA 0.443 4.786 4.340 0.004 0.000 0.277 17 R C -1.699 174.554 176.300 -0.078 0.000 1.637 17 R CA -0.102 55.953 56.100 -0.075 0.000 1.663 17 R CB -0.076 30.194 30.300 -0.049 0.000 1.228 17 R HN 0.670 nan 8.270 nan 0.000 0.632 18 I N 4.101 124.611 120.570 -0.100 0.000 2.321 18 I HA 0.292 4.464 4.170 0.004 0.000 0.291 18 I C 0.433 176.480 176.117 -0.117 0.000 0.998 18 I CA -0.781 60.477 61.300 -0.070 0.000 1.227 18 I CB 1.803 39.793 38.000 -0.017 0.000 1.368 18 I HN 0.305 nan 8.210 nan 0.000 0.466 19 I N 7.027 127.528 120.570 -0.114 0.000 2.517 19 I HA 0.186 4.359 4.170 0.004 0.000 0.285 19 I C 0.397 176.375 176.117 -0.232 0.000 1.106 19 I CA 0.074 61.256 61.300 -0.196 0.000 1.402 19 I CB -0.026 37.887 38.000 -0.146 0.000 1.399 19 I HN 0.513 nan 8.210 nan 0.000 0.535 20 R N 5.024 125.266 120.500 -0.430 0.000 2.905 20 R HA 0.560 4.902 4.340 0.004 0.000 0.260 20 R C -1.472 174.725 176.300 -0.172 0.000 1.086 20 R CA -1.143 54.789 56.100 -0.280 0.000 0.978 20 R CB 1.762 31.811 30.300 -0.417 0.000 1.215 20 R HN 0.314 nan 8.270 nan 0.000 0.480 21 Y N 0.490 121.014 120.300 0.374 0.000 2.468 21 Y HA 0.534 5.087 4.550 0.005 0.000 0.342 21 Y C 0.044 176.412 175.900 0.780 0.000 1.021 21 Y CA -0.823 57.589 58.100 0.520 0.000 1.079 21 Y CB 1.463 40.111 38.460 0.313 0.000 1.226 21 Y HN 0.476 nan 8.280 nan 0.000 0.460 22 F N 0.308 120.616 119.950 0.596 0.000 2.599 22 F HA 0.591 5.119 4.527 0.002 0.000 0.311 22 F C -1.817 174.194 175.800 0.352 0.000 1.076 22 F CA -2.011 56.244 58.000 0.426 0.000 0.937 22 F CB 0.864 39.871 39.000 0.012 0.000 1.282 22 F HN 0.402 nan 8.300 nan 0.000 0.460 23 Y N 3.139 123.540 120.300 0.168 0.000 2.336 23 Y HA 0.383 4.937 4.550 0.007 0.000 0.335 23 Y C -0.436 175.431 175.900 -0.054 0.000 1.046 23 Y CA -0.513 57.562 58.100 -0.041 0.000 1.198 23 Y CB 0.606 39.106 38.460 0.066 0.000 1.182 23 Y HN 0.780 nan 8.280 nan 0.000 0.502 24 N N 4.922 123.110 118.700 -0.855 0.000 2.609 24 N HA 0.253 4.995 4.740 0.004 0.000 0.234 24 N C 0.297 175.356 175.510 -0.752 0.000 1.001 24 N CA 0.336 53.075 53.050 -0.520 0.000 0.926 24 N CB 1.169 39.411 38.487 -0.408 0.000 1.130 24 N HN 0.865 nan 8.380 nan 0.000 0.510 25 A N 4.103 126.642 122.820 -0.469 0.000 2.019 25 A HA -0.142 4.180 4.320 0.004 0.000 0.219 25 A C 1.912 179.417 177.584 -0.131 0.000 1.164 25 A CA 1.298 53.201 52.037 -0.223 0.000 0.644 25 A CB -0.168 18.896 19.000 0.106 0.000 0.805 25 A HN 0.727 nan 8.150 nan 0.000 0.449 26 K N -0.497 119.839 120.400 -0.107 0.000 2.097 26 K HA -0.018 4.304 4.320 0.004 0.000 0.206 26 K C 2.032 178.587 176.600 -0.076 0.000 1.049 26 K CA 1.262 57.515 56.287 -0.057 0.000 0.933 26 K CB -0.200 32.284 32.500 -0.026 0.000 0.717 26 K HN 0.441 nan 8.250 nan 0.000 0.442 27 A N -0.100 122.640 122.820 -0.134 0.000 2.115 27 A HA 0.264 4.586 4.320 0.004 0.000 0.211 27 A C 1.487 178.993 177.584 -0.130 0.000 1.169 27 A CA 0.749 52.716 52.037 -0.117 0.000 0.787 27 A CB 0.097 19.024 19.000 -0.121 0.000 0.858 27 A HN 0.369 nan 8.150 nan 0.000 0.474 28 G N -0.834 107.833 108.800 -0.222 0.000 2.143 28 G HA2 -0.174 3.789 3.960 0.004 0.000 0.249 28 G HA3 -0.174 3.789 3.960 0.004 0.000 0.249 28 G C 0.106 174.964 174.900 -0.071 0.000 0.981 28 G CA 0.574 45.609 45.100 -0.109 0.000 0.665 28 G HN 1.516 nan 8.290 nan 0.000 0.528 29 L N -3.507 117.565 121.223 -0.252 0.000 2.397 29 L HA 0.900 5.243 4.340 0.004 0.000 0.251 29 L C -0.008 176.729 176.870 -0.222 0.000 1.064 29 L CA -1.539 53.236 54.840 -0.110 0.000 0.859 29 L CB 1.324 43.342 42.059 -0.069 0.000 1.468 29 L HN 0.045 nan 8.230 nan 0.000 0.411 30 c N 1.073 119.634 118.600 -0.064 0.000 2.388 30 c HA 0.678 5.250 4.570 0.004 0.000 0.362 30 c C 0.241 174.278 174.090 -0.089 0.000 1.266 30 c CA 0.050 56.334 56.329 -0.074 0.000 2.028 30 c CB 0.700 43.242 42.510 0.055 0.000 2.440 30 c HN 0.766 nan 8.230 nan 0.000 0.547 31 Q N 1.514 121.125 119.800 -0.316 0.000 2.399 31 Q HA 0.600 4.942 4.340 0.004 0.000 0.276 31 Q C -0.039 175.998 176.000 0.061 0.000 1.098 31 Q CA -0.193 55.497 55.803 -0.189 0.000 0.827 31 Q CB 1.529 30.031 28.738 -0.393 0.000 1.386 31 Q HN 0.811 nan 8.270 nan 0.000 0.443 32 T N -0.150 114.464 114.554 0.101 0.000 2.913 32 T HA 0.747 5.099 4.350 0.004 0.000 0.287 32 T C -0.321 174.610 174.700 0.385 0.000 1.008 32 T CA -0.447 61.660 62.100 0.011 0.000 1.067 32 T CB 0.418 69.170 68.868 -0.194 0.000 0.996 32 T HN 0.538 nan 8.240 nan 0.000 0.513 33 F N -1.016 118.988 119.950 0.091 0.000 2.741 33 F HA 0.699 5.229 4.527 0.004 0.000 0.313 33 F C -1.865 173.955 175.800 0.034 0.000 1.153 33 F CA -1.772 56.280 58.000 0.086 0.000 0.931 33 F CB 0.739 39.768 39.000 0.048 0.000 1.335 33 F HN 0.450 nan 8.300 nan 0.000 0.460 34 V N 2.953 122.835 119.914 -0.053 0.000 2.383 34 V HA 0.251 4.374 4.120 0.004 0.000 0.275 34 V C -1.012 174.975 176.094 -0.178 0.000 1.036 34 V CA -0.521 61.672 62.300 -0.179 0.000 0.889 34 V CB 0.684 32.480 31.823 -0.047 0.000 0.985 34 V HN 0.757 nan 8.190 nan 0.000 0.459 35 Y N 3.506 123.521 120.300 -0.474 0.000 2.342 35 Y HA 0.611 5.163 4.550 0.003 0.000 0.334 35 Y C 1.184 176.991 175.900 -0.155 0.000 1.067 35 Y CA -0.881 57.043 58.100 -0.293 0.000 1.128 35 Y CB 1.914 40.152 38.460 -0.370 0.000 1.200 35 Y HN 0.614 nan 8.280 nan 0.000 0.464 36 G N 2.060 110.546 108.800 -0.524 0.000 2.650 36 G HA2 0.268 4.230 3.960 0.004 0.000 0.214 36 G HA3 0.268 4.230 3.960 0.004 0.000 0.214 36 G C 1.043 175.510 174.900 -0.722 0.000 1.136 36 G CA 0.434 45.224 45.100 -0.516 0.000 0.789 36 G HN 1.661 nan 8.290 nan 0.000 0.536 37 G N -1.755 106.145 108.800 -1.500 0.000 2.238 37 G HA2 -0.187 3.776 3.960 0.004 0.000 0.217 37 G HA3 -0.187 3.776 3.960 0.004 0.000 0.217 37 G C 0.398 174.990 174.900 -0.512 0.000 0.996 37 G CA 0.424 44.980 45.100 -0.908 0.000 0.632 37 G HN 1.557 nan 8.290 nan 0.000 0.503 38 c N -1.922 116.415 118.600 -0.439 0.000 2.994 38 c HA 0.850 5.423 4.570 0.004 0.000 0.305 38 c C 0.807 175.006 174.090 0.181 0.000 1.251 38 c CA -0.159 56.163 56.329 -0.012 0.000 1.478 38 c CB 1.506 43.982 42.510 -0.057 0.000 1.922 38 c HN 1.136 nan 8.230 nan 0.000 0.472 39 R N 0.027 120.660 120.500 0.222 0.000 3.531 39 R HA -0.116 4.227 4.340 0.004 0.000 0.280 39 R C 0.433 176.956 176.300 0.372 0.000 1.130 39 R CA 0.857 57.105 56.100 0.247 0.000 0.757 39 R CB -2.061 28.388 30.300 0.248 0.000 1.218 39 R HN 1.451 nan 8.270 nan 0.000 0.454 40 A N 1.340 124.360 122.820 0.334 0.000 2.498 40 A HA 0.226 4.549 4.320 0.004 0.000 0.239 40 A C 0.743 178.344 177.584 0.028 0.000 1.068 40 A CA 0.331 52.450 52.037 0.137 0.000 0.766 40 A CB 0.423 19.230 19.000 -0.322 0.000 1.003 40 A HN 0.281 nan 8.150 nan 0.000 0.497 41 K N 0.618 121.028 120.400 0.017 0.000 2.209 41 K HA 0.295 4.617 4.320 0.004 0.000 0.238 41 K C 1.010 177.461 176.600 -0.249 0.000 1.028 41 K CA -0.720 55.493 56.287 -0.123 0.000 0.935 41 K CB 0.681 33.109 32.500 -0.119 0.000 1.162 41 K HN 0.671 nan 8.250 nan 0.000 0.485 42 R N 0.541 120.812 120.500 -0.381 0.000 2.148 42 R HA -0.069 4.273 4.340 0.004 0.000 0.223 42 R C 0.745 176.651 176.300 -0.657 0.000 1.088 42 R CA 0.650 56.303 56.100 -0.744 0.000 0.985 42 R CB -0.180 29.267 30.300 -1.421 0.000 0.880 42 R HN 0.374 nan 8.270 nan 0.000 0.451 43 N N 1.906 120.510 118.700 -0.160 0.000 3.254 43 N HA -0.042 4.700 4.740 0.004 0.000 0.308 43 N C -1.379 174.171 175.510 0.067 0.000 1.281 43 N CA 0.092 53.260 53.050 0.196 0.000 1.212 43 N CB -0.292 38.432 38.487 0.396 0.000 1.478 43 N HN 0.068 nan 8.380 nan 0.000 0.548 44 N N 2.051 120.546 118.700 -0.342 0.000 2.572 44 N HA 0.199 4.942 4.740 0.004 0.000 0.287 44 N C -1.898 173.348 175.510 -0.441 0.000 1.136 44 N CA -0.240 52.761 53.050 -0.081 0.000 0.900 44 N CB 0.219 38.619 38.487 -0.144 0.000 1.484 44 N HN -0.049 nan 8.380 nan 0.000 0.526 45 F N 1.394 121.497 119.950 0.254 0.000 2.577 45 F HA 0.497 5.026 4.527 0.003 0.000 0.318 45 F C 1.637 177.577 175.800 0.233 0.000 1.065 45 F CA -0.796 57.319 58.000 0.192 0.000 0.929 45 F CB 2.023 41.137 39.000 0.190 0.000 1.237 45 F HN 0.237 nan 8.300 nan 0.000 0.468 46 K N 0.173 120.770 120.400 0.329 0.000 2.418 46 K HA 0.100 4.423 4.320 0.004 0.000 0.195 46 K C 0.006 176.779 176.600 0.289 0.000 1.035 46 K CA 0.555 57.000 56.287 0.263 0.000 1.003 46 K CB 0.180 32.771 32.500 0.151 0.000 0.793 46 K HN 0.609 nan 8.250 nan 0.000 0.494 47 S N -1.890 113.913 115.700 0.173 0.000 2.556 47 S HA 0.539 5.011 4.470 0.004 0.000 0.271 47 S C 0.506 174.753 174.600 -0.589 0.000 1.135 47 S CA -0.606 57.474 58.200 -0.200 0.000 0.858 47 S CB 1.922 65.060 63.200 -0.103 0.000 1.114 47 S HN -0.014 nan 8.310 nan 0.000 0.468 48 A N 1.108 123.236 122.820 -1.153 0.000 1.933 48 A HA -0.050 4.273 4.320 0.004 0.000 0.218 48 A C 1.939 179.289 177.584 -0.390 0.000 1.175 48 A CA 1.807 53.338 52.037 -0.843 0.000 0.628 48 A CB -1.071 17.541 19.000 -0.647 0.000 0.814 48 A HN 0.984 nan 8.150 nan 0.000 0.444 49 E N -0.200 119.823 120.200 -0.296 0.000 2.051 49 E HA -0.248 4.105 4.350 0.004 0.000 0.192 49 E C 1.320 177.802 176.600 -0.197 0.000 0.991 49 E CA 1.435 57.721 56.400 -0.191 0.000 0.799 49 E CB -0.128 29.495 29.700 -0.128 0.000 0.748 49 E HN 0.535 nan 8.360 nan 0.000 0.449 50 D N 0.110 120.405 120.400 -0.174 0.000 2.123 50 D HA -0.177 4.465 4.640 0.004 0.000 0.196 50 D C 2.012 178.009 176.300 -0.504 0.000 0.992 50 D CA 1.052 54.963 54.000 -0.148 0.000 0.833 50 D CB -0.752 40.097 40.800 0.082 0.000 0.954 50 D HN 0.253 nan 8.370 nan 0.000 0.455 51 c N 0.348 118.498 118.600 -0.750 0.000 2.432 51 c HA -0.067 4.506 4.570 0.004 0.000 0.277 51 c C 2.777 176.480 174.090 -0.645 0.000 1.249 51 c CA 0.399 55.960 56.329 -1.280 0.000 1.725 51 c CB -1.226 40.954 42.510 -0.549 0.000 2.028 51 c HN 0.292 nan 8.230 nan 0.000 0.477 52 L N 0.166 121.178 121.223 -0.353 0.000 2.141 52 L HA -0.081 4.262 4.340 0.004 0.000 0.209 52 L C 2.966 179.697 176.870 -0.232 0.000 1.094 52 L CA 1.449 56.153 54.840 -0.226 0.000 0.763 52 L CB -0.629 41.346 42.059 -0.140 0.000 0.908 52 L HN 0.349 nan 8.230 nan 0.000 0.437 53 R N -1.052 119.314 120.500 -0.224 0.000 2.189 53 R HA -0.070 4.272 4.340 0.004 0.000 0.218 53 R C 1.970 178.180 176.300 -0.151 0.000 1.074 53 R CA 1.476 57.483 56.100 -0.155 0.000 0.991 53 R CB -0.162 30.072 30.300 -0.109 0.000 0.883 53 R HN 0.319 nan 8.270 nan 0.000 0.457 54 T N -1.415 113.010 114.554 -0.216 0.000 3.033 54 T HA 0.024 4.377 4.350 0.004 0.000 0.248 54 T C 1.490 176.080 174.700 -0.184 0.000 1.040 54 T CA 0.474 62.512 62.100 -0.104 0.000 1.133 54 T CB 0.319 69.238 68.868 0.086 0.000 0.895 54 T HN 0.271 nan 8.240 nan 0.000 0.465 55 c N 1.480 119.873 118.600 -0.346 0.000 3.559 55 c HA 0.484 5.057 4.570 0.004 0.000 0.314 55 c C 1.668 175.209 174.090 -0.915 0.000 1.419 55 c CA -1.404 54.585 56.329 -0.567 0.000 1.775 55 c CB -0.742 41.468 42.510 -0.501 0.000 2.430 55 c HN 0.588 nan 8.230 nan 0.000 0.686 56 G N 0.294 108.756 108.800 -0.564 0.000 2.178 56 G HA2 0.357 4.320 3.960 0.004 0.000 0.244 56 G HA3 0.357 4.320 3.960 0.004 0.000 0.244 56 G C 1.150 175.855 174.900 -0.324 0.000 1.213 56 G CA 1.059 45.924 45.100 -0.392 0.000 0.912 56 G HN 1.211 nan 8.290 nan 0.000 0.474 57 G N 0.924 109.616 108.800 -0.181 0.000 2.176 57 G HA2 0.113 4.076 3.960 0.004 0.000 0.253 57 G HA3 0.113 4.076 3.960 0.004 0.000 0.253 57 G C 0.892 175.751 174.900 -0.069 0.000 0.979 57 G CA 0.845 45.907 45.100 -0.063 0.000 0.641 57 G HN 1.935 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.686 122.820 -0.224 0.000 2.254 58 A HA 0.000 4.323 4.320 0.004 0.000 0.244 58 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 58 A CB 0.000 18.870 19.000 -0.217 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486