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 1p2o_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcVARIIR 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 0.000 176.156 176.300 -0.240 0.000 0.893 1 R CA 0.000 55.979 56.100 -0.201 0.000 0.921 1 R CB 0.000 30.144 30.300 -0.260 0.000 0.687 2 P HA 0.155 nan 4.420 nan 0.000 0.267 2 P C 0.211 177.235 177.300 -0.460 0.000 1.200 2 P CA -0.219 62.602 63.100 -0.465 0.000 0.772 2 P CB 0.615 31.776 31.700 -0.897 0.000 0.855 3 D N 0.734 120.993 120.400 -0.236 0.000 2.310 3 D HA -0.087 4.555 4.640 0.004 0.000 0.212 3 D C 1.521 177.794 176.300 -0.045 0.000 0.965 3 D CA 0.876 54.811 54.000 -0.109 0.000 0.879 3 D CB -0.282 40.506 40.800 -0.020 0.000 0.921 3 D HN 0.478 nan 8.370 nan 0.000 0.510 4 F N -0.025 119.947 119.950 0.037 0.000 2.408 4 F HA -0.051 4.477 4.527 0.003 0.000 0.300 4 F C 1.904 177.758 175.800 0.091 0.000 1.090 4 F CA -0.241 57.783 58.000 0.041 0.000 1.427 4 F CB -1.428 37.584 39.000 0.020 0.000 1.070 4 F HN -0.089 nan 8.300 nan 0.000 0.549 5 c N 1.166 119.724 118.600 -0.070 0.000 2.456 5 c HA 0.066 4.639 4.570 0.004 0.000 0.279 5 c C 2.540 176.780 174.090 0.251 0.000 1.427 5 c CA 0.411 56.812 56.329 0.119 0.000 1.778 5 c CB -1.521 40.899 42.510 -0.150 0.000 1.842 5 c HN 0.590 nan 8.230 nan 0.000 0.531 6 L N 0.065 121.380 121.223 0.154 0.000 2.592 6 L HA 0.125 4.468 4.340 0.004 0.000 0.227 6 L C 0.680 177.631 176.870 0.135 0.000 1.127 6 L CA 0.446 55.378 54.840 0.152 0.000 0.884 6 L CB -0.380 41.731 42.059 0.086 0.000 1.065 6 L HN 0.287 nan 8.230 nan 0.000 0.457 7 E N 2.196 122.484 120.200 0.146 0.000 2.331 7 E HA 0.231 4.584 4.350 0.004 0.000 0.272 7 E C -2.058 174.575 176.600 0.056 0.000 1.036 7 E CA -1.888 54.564 56.400 0.088 0.000 0.864 7 E CB 0.579 30.325 29.700 0.077 0.000 1.035 7 E HN -0.014 nan 8.360 nan 0.000 0.408 8 P HA 0.146 nan 4.420 nan 0.000 0.272 8 P C -2.415 174.695 177.300 -0.317 0.000 1.240 8 P CA -1.196 61.815 63.100 -0.148 0.000 0.791 8 P CB -0.434 31.195 31.700 -0.119 0.000 0.978 9 P HA 0.026 nan 4.420 nan 0.000 0.268 9 P C -1.206 175.810 177.300 -0.474 0.000 1.205 9 P CA 0.367 62.827 63.100 -1.066 0.000 0.771 9 P CB 0.176 30.634 31.700 -2.071 0.000 0.858 10 Y N 1.791 121.857 120.300 -0.391 0.000 2.345 10 Y HA 0.240 4.791 4.550 0.003 0.000 0.331 10 Y C 1.296 177.340 175.900 0.240 0.000 0.959 10 Y CA -0.099 57.969 58.100 -0.054 0.000 1.204 10 Y CB 1.214 39.663 38.460 -0.019 0.000 1.135 10 Y HN 0.279 nan 8.280 nan 0.000 0.477 11 T N 3.819 118.266 114.554 -0.178 0.000 2.812 11 T HA 0.270 4.622 4.350 0.004 0.000 0.264 11 T C 0.683 175.189 174.700 -0.323 0.000 1.042 11 T CA 1.440 63.510 62.100 -0.049 0.000 1.140 11 T CB -0.733 68.086 68.868 -0.082 0.000 0.870 11 T HN 1.167 nan 8.240 nan 0.000 0.445 12 G N 1.307 109.528 108.800 -0.965 0.000 2.712 12 G HA2 -0.106 3.857 3.960 0.004 0.000 0.683 12 G HA3 -0.106 3.857 3.960 0.004 0.000 0.683 12 G C -2.069 172.642 174.900 -0.315 0.000 1.320 12 G CA -0.291 44.385 45.100 -0.708 0.000 0.847 12 G HN 0.139 nan 8.290 nan 0.000 0.553 13 P HA 0.142 nan 4.420 nan 0.000 0.227 13 P C 1.097 178.337 177.300 -0.099 0.000 1.161 13 P CA 0.792 63.843 63.100 -0.081 0.000 0.788 13 P CB 0.079 31.772 31.700 -0.011 0.000 0.822 14 c N 0.948 119.468 118.600 -0.134 0.000 2.656 14 c HA 0.149 4.721 4.570 0.004 0.000 0.391 14 c C 1.789 175.781 174.090 -0.163 0.000 1.300 14 c CA -0.397 55.844 56.329 -0.145 0.000 2.302 14 c CB 0.672 43.074 42.510 -0.180 0.000 2.655 14 c HN 0.160 nan 8.230 nan 0.000 0.656 15 V N 0.223 120.059 119.914 -0.130 0.000 2.993 15 V HA 0.482 4.604 4.120 0.004 0.000 0.377 15 V C 0.666 176.690 176.094 -0.117 0.000 1.318 15 V CA -0.046 62.184 62.300 -0.116 0.000 1.312 15 V CB -1.476 30.299 31.823 -0.080 0.000 1.342 15 V HN 0.905 nan 8.190 nan 0.000 0.544 16 A N 1.093 123.819 122.820 -0.156 0.000 2.257 16 A HA 0.808 5.130 4.320 0.004 0.000 0.290 16 A C 0.556 178.060 177.584 -0.133 0.000 1.201 16 A CA -0.797 51.157 52.037 -0.138 0.000 0.863 16 A CB 0.691 19.594 19.000 -0.162 0.000 1.256 16 A HN 0.549 nan 8.150 nan 0.000 0.506 17 R N 0.264 120.700 120.500 -0.106 0.000 2.629 17 R HA 0.451 4.793 4.340 0.004 0.000 0.277 17 R C -1.717 174.531 176.300 -0.087 0.000 1.637 17 R CA -0.095 55.951 56.100 -0.091 0.000 1.663 17 R CB -0.135 30.126 30.300 -0.065 0.000 1.228 17 R HN 0.636 nan 8.270 nan 0.000 0.632 18 I N 4.062 124.570 120.570 -0.103 0.000 2.321 18 I HA 0.285 4.457 4.170 0.004 0.000 0.291 18 I C 0.417 176.463 176.117 -0.119 0.000 0.998 18 I CA -0.813 60.445 61.300 -0.069 0.000 1.227 18 I CB 1.698 39.694 38.000 -0.005 0.000 1.368 18 I HN 0.323 nan 8.210 nan 0.000 0.466 19 I N 7.015 127.512 120.570 -0.121 0.000 2.517 19 I HA 0.182 4.354 4.170 0.004 0.000 0.285 19 I C 0.430 176.399 176.117 -0.247 0.000 1.106 19 I CA 0.087 61.263 61.300 -0.207 0.000 1.402 19 I CB -0.005 37.903 38.000 -0.154 0.000 1.399 19 I HN 0.526 nan 8.210 nan 0.000 0.535 20 R N 5.062 125.291 120.500 -0.453 0.000 2.905 20 R HA 0.563 4.905 4.340 0.004 0.000 0.260 20 R C -1.467 174.711 176.300 -0.202 0.000 1.086 20 R CA -1.118 54.796 56.100 -0.310 0.000 0.978 20 R CB 1.786 31.813 30.300 -0.456 0.000 1.215 20 R HN 0.309 nan 8.270 nan 0.000 0.480 21 Y N 0.438 120.950 120.300 0.353 0.000 2.429 21 Y HA 0.524 5.076 4.550 0.004 0.000 0.342 21 Y C 0.003 176.369 175.900 0.778 0.000 1.004 21 Y CA -0.830 57.576 58.100 0.510 0.000 1.075 21 Y CB 1.501 40.146 38.460 0.308 0.000 1.214 21 Y HN 0.474 nan 8.280 nan 0.000 0.455 22 F N 0.446 120.758 119.950 0.604 0.000 2.599 22 F HA 0.586 5.114 4.527 0.001 0.000 0.311 22 F C -1.826 174.189 175.800 0.360 0.000 1.076 22 F CA -1.970 56.287 58.000 0.428 0.000 0.937 22 F CB 0.889 39.898 39.000 0.014 0.000 1.282 22 F HN 0.412 nan 8.300 nan 0.000 0.460 23 Y N 3.236 123.650 120.300 0.190 0.000 2.336 23 Y HA 0.366 4.920 4.550 0.007 0.000 0.335 23 Y C -0.344 175.529 175.900 -0.046 0.000 1.046 23 Y CA -0.422 57.663 58.100 -0.025 0.000 1.198 23 Y CB 0.578 39.087 38.460 0.081 0.000 1.182 23 Y HN 0.780 nan 8.280 nan 0.000 0.502 24 N N 5.044 123.257 118.700 -0.812 0.000 2.589 24 N HA 0.226 4.968 4.740 0.004 0.000 0.232 24 N C 0.395 175.482 175.510 -0.705 0.000 1.015 24 N CA 0.430 53.184 53.050 -0.493 0.000 0.931 24 N CB 1.171 39.414 38.487 -0.406 0.000 1.150 24 N HN 0.907 nan 8.380 nan 0.000 0.512 25 A N 4.252 126.837 122.820 -0.392 0.000 1.978 25 A HA -0.160 4.162 4.320 0.004 0.000 0.220 25 A C 1.931 179.447 177.584 -0.113 0.000 1.170 25 A CA 1.360 53.298 52.037 -0.165 0.000 0.636 25 A CB -0.156 18.923 19.000 0.131 0.000 0.810 25 A HN 0.719 nan 8.150 nan 0.000 0.448 26 K N -0.524 119.821 120.400 -0.091 0.000 2.097 26 K HA -0.005 4.317 4.320 0.004 0.000 0.205 26 K C 2.023 178.578 176.600 -0.075 0.000 1.050 26 K CA 1.200 57.457 56.287 -0.050 0.000 0.938 26 K CB -0.205 32.283 32.500 -0.020 0.000 0.718 26 K HN 0.444 nan 8.250 nan 0.000 0.442 27 A N 0.057 122.795 122.820 -0.137 0.000 2.115 27 A HA 0.254 4.576 4.320 0.004 0.000 0.211 27 A C 1.497 178.995 177.584 -0.142 0.000 1.169 27 A CA 0.745 52.708 52.037 -0.124 0.000 0.787 27 A CB 0.037 18.958 19.000 -0.132 0.000 0.858 27 A HN 0.368 nan 8.150 nan 0.000 0.474 28 G N -1.302 107.355 108.800 -0.238 0.000 2.143 28 G HA2 -0.089 3.873 3.960 0.004 0.000 0.249 28 G HA3 -0.089 3.873 3.960 0.004 0.000 0.249 28 G C -0.112 174.715 174.900 -0.123 0.000 0.981 28 G CA 0.680 45.702 45.100 -0.131 0.000 0.665 28 G HN 1.455 nan 8.290 nan 0.000 0.528 29 L N -3.458 117.567 121.223 -0.329 0.000 2.403 29 L HA 0.888 5.231 4.340 0.004 0.000 0.253 29 L C 0.203 176.907 176.870 -0.277 0.000 1.045 29 L CA -2.045 52.694 54.840 -0.169 0.000 0.845 29 L CB 0.416 42.421 42.059 -0.089 0.000 1.447 29 L HN 0.101 nan 8.230 nan 0.000 0.411 30 c N 0.655 119.206 118.600 -0.081 0.000 2.435 30 c HA 0.721 5.294 4.570 0.004 0.000 0.375 30 c C 0.182 174.224 174.090 -0.081 0.000 1.281 30 c CA -0.122 56.161 56.329 -0.077 0.000 1.963 30 c CB 0.169 42.713 42.510 0.057 0.000 2.490 30 c HN 0.764 nan 8.230 nan 0.000 0.557 31 Q N 0.675 120.309 119.800 -0.277 0.000 2.458 31 Q HA 0.554 4.897 4.340 0.004 0.000 0.282 31 Q C -0.251 175.781 176.000 0.054 0.000 1.106 31 Q CA -0.515 55.203 55.803 -0.142 0.000 0.814 31 Q CB 2.091 30.664 28.738 -0.275 0.000 1.425 31 Q HN 0.805 nan 8.270 nan 0.000 0.437 32 T N -1.164 113.434 114.554 0.075 0.000 2.899 32 T HA 0.698 5.050 4.350 0.004 0.000 0.284 32 T C -0.425 174.495 174.700 0.367 0.000 1.004 32 T CA -0.455 61.644 62.100 -0.003 0.000 1.043 32 T CB 0.370 69.118 68.868 -0.200 0.000 1.013 32 T HN 0.497 nan 8.240 nan 0.000 0.518 33 F N -1.068 118.929 119.950 0.078 0.000 2.713 33 F HA 0.683 5.212 4.527 0.003 0.000 0.311 33 F C -1.848 173.972 175.800 0.032 0.000 1.141 33 F CA -1.754 56.297 58.000 0.084 0.000 0.939 33 F CB 0.737 39.779 39.000 0.070 0.000 1.325 33 F HN 0.452 nan 8.300 nan 0.000 0.453 34 V N 3.075 122.971 119.914 -0.029 0.000 2.406 34 V HA 0.236 4.359 4.120 0.004 0.000 0.272 34 V C -0.994 175.014 176.094 -0.144 0.000 1.043 34 V CA -0.460 61.749 62.300 -0.153 0.000 0.915 34 V CB 0.654 32.453 31.823 -0.041 0.000 0.988 34 V HN 0.747 nan 8.190 nan 0.000 0.466 35 Y N 3.561 123.599 120.300 -0.438 0.000 2.342 35 Y HA 0.609 5.161 4.550 0.003 0.000 0.334 35 Y C 1.178 176.988 175.900 -0.150 0.000 1.067 35 Y CA -0.823 57.113 58.100 -0.273 0.000 1.128 35 Y CB 1.935 40.177 38.460 -0.364 0.000 1.200 35 Y HN 0.607 nan 8.280 nan 0.000 0.464 36 G N 2.045 110.537 108.800 -0.513 0.000 2.534 36 G HA2 0.247 4.209 3.960 0.004 0.000 0.217 36 G HA3 0.247 4.209 3.960 0.004 0.000 0.217 36 G C 1.035 175.514 174.900 -0.701 0.000 1.128 36 G CA 0.475 45.274 45.100 -0.502 0.000 0.784 36 G HN 1.677 nan 8.290 nan 0.000 0.542 37 G N -1.899 106.009 108.800 -1.486 0.000 2.231 37 G HA2 -0.154 3.808 3.960 0.004 0.000 0.206 37 G HA3 -0.154 3.808 3.960 0.004 0.000 0.206 37 G C 0.343 174.942 174.900 -0.502 0.000 0.996 37 G CA 0.377 44.923 45.100 -0.922 0.000 0.645 37 G HN 1.579 nan 8.290 nan 0.000 0.498 38 c N -1.962 116.384 118.600 -0.424 0.000 3.086 38 c HA 0.845 5.417 4.570 0.004 0.000 0.311 38 c C 0.724 174.926 174.090 0.187 0.000 1.260 38 c CA -0.240 56.090 56.329 0.003 0.000 1.426 38 c CB 1.472 43.965 42.510 -0.029 0.000 1.826 38 c HN 1.117 nan 8.230 nan 0.000 0.474 39 R N 0.144 120.782 120.500 0.230 0.000 3.423 39 R HA -0.104 4.239 4.340 0.004 0.000 0.271 39 R C 0.423 176.944 176.300 0.369 0.000 1.093 39 R CA 0.859 57.109 56.100 0.251 0.000 0.730 39 R CB -1.966 28.484 30.300 0.251 0.000 1.190 39 R HN 1.467 nan 8.270 nan 0.000 0.437 40 A N 1.269 124.292 122.820 0.338 0.000 2.483 40 A HA 0.241 4.563 4.320 0.004 0.000 0.238 40 A C 0.713 178.323 177.584 0.043 0.000 1.070 40 A CA 0.326 52.462 52.037 0.164 0.000 0.770 40 A CB 0.429 19.280 19.000 -0.248 0.000 1.008 40 A HN 0.306 nan 8.150 nan 0.000 0.497 41 K N 0.384 120.798 120.400 0.024 0.000 2.209 41 K HA 0.305 4.627 4.320 0.004 0.000 0.238 41 K C 1.043 177.501 176.600 -0.236 0.000 1.028 41 K CA -0.683 55.536 56.287 -0.114 0.000 0.935 41 K CB 0.649 33.083 32.500 -0.110 0.000 1.162 41 K HN 0.667 nan 8.250 nan 0.000 0.485 42 R N 0.476 120.753 120.500 -0.371 0.000 2.148 42 R HA -0.060 4.282 4.340 0.004 0.000 0.223 42 R C 0.646 176.581 176.300 -0.608 0.000 1.088 42 R CA 0.565 56.243 56.100 -0.704 0.000 0.985 42 R CB -0.182 29.281 30.300 -1.394 0.000 0.880 42 R HN 0.363 nan 8.270 nan 0.000 0.451 43 N N 2.008 120.619 118.700 -0.147 0.000 3.050 43 N HA -0.040 4.703 4.740 0.004 0.000 0.289 43 N C -1.399 174.127 175.510 0.027 0.000 1.209 43 N CA 0.100 53.248 53.050 0.163 0.000 1.154 43 N CB -0.253 38.462 38.487 0.379 0.000 1.444 43 N HN 0.068 nan 8.380 nan 0.000 0.529 44 N N 2.443 120.908 118.700 -0.391 0.000 2.616 44 N HA 0.186 4.928 4.740 0.004 0.000 0.281 44 N C -1.959 173.285 175.510 -0.445 0.000 1.145 44 N CA -0.242 52.749 53.050 -0.099 0.000 0.919 44 N CB 0.174 38.580 38.487 -0.136 0.000 1.509 44 N HN -0.020 nan 8.380 nan 0.000 0.537 45 F N 1.470 121.566 119.950 0.243 0.000 2.577 45 F HA 0.499 5.027 4.527 0.003 0.000 0.318 45 F C 1.645 177.574 175.800 0.214 0.000 1.065 45 F CA -0.807 57.301 58.000 0.180 0.000 0.929 45 F CB 1.994 41.100 39.000 0.177 0.000 1.237 45 F HN 0.228 nan 8.300 nan 0.000 0.468 46 K N 0.204 120.795 120.400 0.319 0.000 2.366 46 K HA 0.071 4.393 4.320 0.004 0.000 0.198 46 K C 0.107 176.873 176.600 0.276 0.000 1.044 46 K CA 0.675 57.112 56.287 0.249 0.000 0.973 46 K CB 0.127 32.715 32.500 0.147 0.000 0.767 46 K HN 0.615 nan 8.250 nan 0.000 0.475 47 S N -1.955 113.849 115.700 0.174 0.000 2.564 47 S HA 0.537 5.009 4.470 0.004 0.000 0.274 47 S C 0.500 174.778 174.600 -0.536 0.000 1.124 47 S CA -0.583 57.522 58.200 -0.158 0.000 0.869 47 S CB 1.952 65.098 63.200 -0.090 0.000 1.105 47 S HN -0.010 nan 8.310 nan 0.000 0.472 48 A N 1.059 123.232 122.820 -1.078 0.000 1.933 48 A HA -0.037 4.285 4.320 0.004 0.000 0.218 48 A C 1.939 179.284 177.584 -0.398 0.000 1.175 48 A CA 1.763 53.283 52.037 -0.862 0.000 0.628 48 A CB -1.033 17.546 19.000 -0.703 0.000 0.814 48 A HN 0.976 nan 8.150 nan 0.000 0.444 49 E N -0.152 119.870 120.200 -0.296 0.000 2.051 49 E HA -0.236 4.116 4.350 0.004 0.000 0.192 49 E C 1.319 177.793 176.600 -0.209 0.000 0.991 49 E CA 1.361 57.643 56.400 -0.196 0.000 0.799 49 E CB -0.123 29.498 29.700 -0.130 0.000 0.748 49 E HN 0.535 nan 8.360 nan 0.000 0.449 50 D N 0.249 120.534 120.400 -0.192 0.000 2.104 50 D HA -0.196 4.446 4.640 0.004 0.000 0.194 50 D C 2.036 178.000 176.300 -0.561 0.000 0.994 50 D CA 1.152 55.041 54.000 -0.184 0.000 0.830 50 D CB -0.842 39.982 40.800 0.040 0.000 0.959 50 D HN 0.257 nan 8.370 nan 0.000 0.452 51 c N 0.449 118.563 118.600 -0.811 0.000 2.413 51 c HA -0.098 4.474 4.570 0.004 0.000 0.276 51 c C 2.829 176.542 174.090 -0.628 0.000 1.236 51 c CA 0.466 56.029 56.329 -1.277 0.000 1.735 51 c CB -1.245 40.948 42.510 -0.528 0.000 2.031 51 c HN 0.297 nan 8.230 nan 0.000 0.474 52 L N 0.194 121.209 121.223 -0.346 0.000 2.083 52 L HA -0.098 4.244 4.340 0.004 0.000 0.209 52 L C 2.990 179.726 176.870 -0.223 0.000 1.083 52 L CA 1.561 56.274 54.840 -0.213 0.000 0.752 52 L CB -0.644 41.334 42.059 -0.134 0.000 0.899 52 L HN 0.356 nan 8.230 nan 0.000 0.433 53 R N -1.013 119.354 120.500 -0.221 0.000 2.148 53 R HA -0.078 4.265 4.340 0.004 0.000 0.227 53 R C 2.073 178.281 176.300 -0.152 0.000 1.103 53 R CA 1.572 57.578 56.100 -0.157 0.000 0.983 53 R CB -0.254 29.977 30.300 -0.115 0.000 0.874 53 R HN 0.327 nan 8.270 nan 0.000 0.451 54 T N -1.144 113.284 114.554 -0.210 0.000 3.010 54 T HA 0.004 4.356 4.350 0.004 0.000 0.252 54 T C 1.585 176.180 174.700 -0.176 0.000 1.047 54 T CA 0.588 62.628 62.100 -0.101 0.000 1.140 54 T CB 0.233 69.150 68.868 0.082 0.000 0.885 54 T HN 0.283 nan 8.240 nan 0.000 0.464 55 c N 1.484 119.891 118.600 -0.322 0.000 3.392 55 c HA 0.479 5.051 4.570 0.004 0.000 0.301 55 c C 1.685 175.245 174.090 -0.884 0.000 1.354 55 c CA -1.439 54.566 56.329 -0.541 0.000 1.732 55 c CB -0.824 41.408 42.510 -0.463 0.000 2.269 55 c HN 0.591 nan 8.230 nan 0.000 0.673 56 G N 0.310 108.793 108.800 -0.530 0.000 2.150 56 G HA2 0.358 4.320 3.960 0.004 0.000 0.250 56 G HA3 0.358 4.320 3.960 0.004 0.000 0.250 56 G C 1.145 175.863 174.900 -0.302 0.000 1.179 56 G CA 1.057 45.943 45.100 -0.356 0.000 0.934 56 G HN 1.175 nan 8.290 nan 0.000 0.453 57 G N 1.080 109.780 108.800 -0.167 0.000 2.195 57 G HA2 0.118 4.080 3.960 0.004 0.000 0.246 57 G HA3 0.118 4.080 3.960 0.004 0.000 0.246 57 G C 0.940 175.801 174.900 -0.066 0.000 0.984 57 G CA 0.800 45.867 45.100 -0.054 0.000 0.633 57 G HN 1.966 nan 8.290 nan 0.000 0.525 58 A N 0.000 122.671 122.820 -0.249 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 58 A CB 0.000 18.842 19.000 -0.263 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486