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 1p2m_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcGARIIR 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 55.981 56.100 -0.198 0.000 0.921 1 R CB 0.000 30.149 30.300 -0.252 0.000 0.687 2 P HA 0.163 nan 4.420 nan 0.000 0.268 2 P C 0.182 177.204 177.300 -0.463 0.000 1.205 2 P CA -0.199 62.608 63.100 -0.490 0.000 0.771 2 P CB 0.599 31.708 31.700 -0.986 0.000 0.858 3 D N 0.980 121.239 120.400 -0.234 0.000 2.264 3 D HA -0.109 4.533 4.640 0.004 0.000 0.208 3 D C 1.511 177.789 176.300 -0.036 0.000 0.966 3 D CA 0.936 54.876 54.000 -0.101 0.000 0.864 3 D CB -0.346 40.443 40.800 -0.018 0.000 0.933 3 D HN 0.488 nan 8.370 nan 0.000 0.499 4 F N -0.021 119.954 119.950 0.041 0.000 2.408 4 F HA -0.061 4.468 4.527 0.003 0.000 0.300 4 F C 1.910 177.771 175.800 0.101 0.000 1.090 4 F CA -0.242 57.786 58.000 0.047 0.000 1.427 4 F CB -1.424 37.591 39.000 0.025 0.000 1.070 4 F HN -0.081 nan 8.300 nan 0.000 0.549 5 c N 1.195 119.774 118.600 -0.035 0.000 2.437 5 c HA 0.050 4.622 4.570 0.004 0.000 0.283 5 c C 2.551 176.811 174.090 0.282 0.000 1.424 5 c CA 0.453 56.878 56.329 0.160 0.000 1.782 5 c CB -1.541 40.895 42.510 -0.122 0.000 1.833 5 c HN 0.584 nan 8.230 nan 0.000 0.532 6 L N 0.090 121.415 121.223 0.171 0.000 2.592 6 L HA 0.129 4.471 4.340 0.004 0.000 0.227 6 L C 0.651 177.605 176.870 0.140 0.000 1.127 6 L CA 0.443 55.379 54.840 0.160 0.000 0.884 6 L CB -0.368 41.747 42.059 0.092 0.000 1.065 6 L HN 0.285 nan 8.230 nan 0.000 0.457 7 E N 2.096 122.389 120.200 0.156 0.000 2.331 7 E HA 0.247 4.600 4.350 0.004 0.000 0.272 7 E C -2.093 174.547 176.600 0.066 0.000 1.036 7 E CA -2.014 54.444 56.400 0.096 0.000 0.864 7 E CB 0.595 30.345 29.700 0.084 0.000 1.035 7 E HN -0.038 nan 8.360 nan 0.000 0.408 8 P HA 0.122 nan 4.420 nan 0.000 0.270 8 P C -2.384 174.740 177.300 -0.292 0.000 1.223 8 P CA -1.121 61.899 63.100 -0.133 0.000 0.785 8 P CB -0.420 31.216 31.700 -0.106 0.000 0.923 9 P HA 0.018 nan 4.420 nan 0.000 0.269 9 P C -1.215 175.804 177.300 -0.468 0.000 1.209 9 P CA 0.361 62.838 63.100 -1.038 0.000 0.776 9 P CB 0.219 30.677 31.700 -2.070 0.000 0.876 10 Y N 1.469 121.527 120.300 -0.403 0.000 2.338 10 Y HA 0.249 4.800 4.550 0.003 0.000 0.328 10 Y C 1.228 177.269 175.900 0.235 0.000 0.965 10 Y CA -0.141 57.923 58.100 -0.061 0.000 1.208 10 Y CB 1.227 39.670 38.460 -0.028 0.000 1.132 10 Y HN 0.269 nan 8.280 nan 0.000 0.469 11 T N 3.813 118.271 114.554 -0.160 0.000 2.812 11 T HA 0.278 4.630 4.350 0.004 0.000 0.264 11 T C 0.702 175.209 174.700 -0.321 0.000 1.042 11 T CA 1.438 63.515 62.100 -0.039 0.000 1.140 11 T CB -0.728 68.102 68.868 -0.065 0.000 0.870 11 T HN 1.179 nan 8.240 nan 0.000 0.445 12 G N 1.390 109.638 108.800 -0.920 0.000 2.712 12 G HA2 -0.103 3.860 3.960 0.004 0.000 0.683 12 G HA3 -0.103 3.860 3.960 0.004 0.000 0.683 12 G C -2.105 172.611 174.900 -0.307 0.000 1.320 12 G CA -0.286 44.400 45.100 -0.691 0.000 0.847 12 G HN 0.155 nan 8.290 nan 0.000 0.553 13 P HA 0.182 nan 4.420 nan 0.000 0.240 13 P C 0.915 178.157 177.300 -0.098 0.000 1.190 13 P CA 0.551 63.600 63.100 -0.085 0.000 0.781 13 P CB 0.126 31.815 31.700 -0.019 0.000 0.931 14 c N 0.617 119.137 118.600 -0.134 0.000 2.604 14 c HA 0.461 5.033 4.570 0.004 0.000 0.396 14 c C 2.079 176.075 174.090 -0.157 0.000 1.282 14 c CA 0.236 56.480 56.329 -0.142 0.000 2.292 14 c CB 0.211 42.615 42.510 -0.176 0.000 2.633 14 c HN 0.275 nan 8.230 nan 0.000 0.620 15 G N 1.099 109.824 108.800 -0.124 0.000 3.440 15 G HA2 0.460 4.422 3.960 0.004 0.000 0.263 15 G HA3 0.460 4.422 3.960 0.004 0.000 0.263 15 G C 0.453 175.283 174.900 -0.117 0.000 1.236 15 G CA 0.494 45.528 45.100 -0.110 0.000 0.927 15 G HN 1.010 nan 8.290 nan 0.000 0.530 16 A N 0.207 122.931 122.820 -0.160 0.000 2.246 16 A HA 0.797 5.119 4.320 0.004 0.000 0.291 16 A C 0.601 178.099 177.584 -0.143 0.000 1.103 16 A CA -0.747 51.202 52.037 -0.147 0.000 0.844 16 A CB 0.618 19.511 19.000 -0.178 0.000 1.136 16 A HN 0.282 nan 8.150 nan 0.000 0.500 17 R N 0.734 121.166 120.500 -0.113 0.000 2.629 17 R HA 0.435 4.777 4.340 0.004 0.000 0.277 17 R C -1.676 174.569 176.300 -0.093 0.000 1.637 17 R CA -0.108 55.934 56.100 -0.097 0.000 1.663 17 R CB -0.089 30.170 30.300 -0.068 0.000 1.228 17 R HN 0.673 nan 8.270 nan 0.000 0.632 18 I N 4.009 124.512 120.570 -0.111 0.000 2.336 18 I HA 0.288 4.460 4.170 0.004 0.000 0.292 18 I C 0.463 176.507 176.117 -0.121 0.000 0.991 18 I CA -0.771 60.483 61.300 -0.076 0.000 1.227 18 I CB 1.797 39.784 38.000 -0.020 0.000 1.366 18 I HN 0.299 nan 8.210 nan 0.000 0.466 19 I N 7.035 127.535 120.570 -0.117 0.000 2.452 19 I HA 0.199 4.371 4.170 0.004 0.000 0.287 19 I C 0.376 176.356 176.117 -0.228 0.000 1.079 19 I CA 0.013 61.194 61.300 -0.197 0.000 1.387 19 I CB -0.020 37.893 38.000 -0.145 0.000 1.404 19 I HN 0.512 nan 8.210 nan 0.000 0.522 20 R N 5.051 125.291 120.500 -0.432 0.000 2.905 20 R HA 0.564 4.906 4.340 0.004 0.000 0.260 20 R C -1.446 174.749 176.300 -0.174 0.000 1.086 20 R CA -1.132 54.800 56.100 -0.279 0.000 0.978 20 R CB 1.763 31.804 30.300 -0.432 0.000 1.215 20 R HN 0.309 nan 8.270 nan 0.000 0.480 21 Y N 0.443 120.959 120.300 0.360 0.000 2.468 21 Y HA 0.536 5.088 4.550 0.004 0.000 0.342 21 Y C 0.034 176.407 175.900 0.789 0.000 1.021 21 Y CA -0.824 57.586 58.100 0.515 0.000 1.079 21 Y CB 1.471 40.116 38.460 0.309 0.000 1.226 21 Y HN 0.480 nan 8.280 nan 0.000 0.460 22 F N 0.326 120.639 119.950 0.604 0.000 2.599 22 F HA 0.583 5.111 4.527 0.001 0.000 0.311 22 F C -1.844 174.170 175.800 0.357 0.000 1.076 22 F CA -1.989 56.272 58.000 0.435 0.000 0.937 22 F CB 0.867 39.882 39.000 0.024 0.000 1.282 22 F HN 0.406 nan 8.300 nan 0.000 0.460 23 Y N 3.199 123.595 120.300 0.160 0.000 2.336 23 Y HA 0.386 4.940 4.550 0.007 0.000 0.335 23 Y C -0.436 175.420 175.900 -0.074 0.000 1.046 23 Y CA -0.467 57.603 58.100 -0.050 0.000 1.198 23 Y CB 0.600 39.100 38.460 0.067 0.000 1.182 23 Y HN 0.781 nan 8.280 nan 0.000 0.502 24 N N 4.948 123.130 118.700 -0.862 0.000 2.609 24 N HA 0.253 4.995 4.740 0.004 0.000 0.234 24 N C 0.330 175.394 175.510 -0.744 0.000 1.001 24 N CA 0.348 53.081 53.050 -0.528 0.000 0.926 24 N CB 1.156 39.392 38.487 -0.418 0.000 1.130 24 N HN 0.870 nan 8.380 nan 0.000 0.510 25 A N 4.141 126.684 122.820 -0.462 0.000 2.024 25 A HA -0.146 4.176 4.320 0.004 0.000 0.220 25 A C 1.892 179.397 177.584 -0.132 0.000 1.164 25 A CA 1.322 53.226 52.037 -0.223 0.000 0.643 25 A CB -0.176 18.883 19.000 0.099 0.000 0.806 25 A HN 0.726 nan 8.150 nan 0.000 0.451 26 K N -0.563 119.773 120.400 -0.105 0.000 2.148 26 K HA 0.009 4.332 4.320 0.004 0.000 0.204 26 K C 1.994 178.547 176.600 -0.077 0.000 1.050 26 K CA 1.150 57.403 56.287 -0.057 0.000 0.942 26 K CB -0.178 32.307 32.500 -0.025 0.000 0.724 26 K HN 0.447 nan 8.250 nan 0.000 0.446 27 A N -0.012 122.725 122.820 -0.139 0.000 2.115 27 A HA 0.264 4.587 4.320 0.004 0.000 0.211 27 A C 1.501 179.004 177.584 -0.134 0.000 1.169 27 A CA 0.749 52.712 52.037 -0.123 0.000 0.787 27 A CB 0.101 19.023 19.000 -0.130 0.000 0.858 27 A HN 0.354 nan 8.150 nan 0.000 0.474 28 G N -1.346 107.321 108.800 -0.223 0.000 2.143 28 G HA2 -0.093 3.869 3.960 0.004 0.000 0.249 28 G HA3 -0.093 3.869 3.960 0.004 0.000 0.249 28 G C -0.058 174.802 174.900 -0.067 0.000 0.981 28 G CA 0.734 45.773 45.100 -0.102 0.000 0.665 28 G HN 1.509 nan 8.290 nan 0.000 0.528 29 L N -3.412 117.656 121.223 -0.258 0.000 2.397 29 L HA 0.919 5.261 4.340 0.004 0.000 0.251 29 L C 0.167 176.903 176.870 -0.224 0.000 1.064 29 L CA -2.009 52.764 54.840 -0.111 0.000 0.859 29 L CB 0.474 42.494 42.059 -0.065 0.000 1.468 29 L HN 0.115 nan 8.230 nan 0.000 0.411 30 c N 0.513 119.077 118.600 -0.060 0.000 2.388 30 c HA 0.743 5.315 4.570 0.004 0.000 0.362 30 c C 0.140 174.181 174.090 -0.082 0.000 1.266 30 c CA -0.135 56.149 56.329 -0.076 0.000 2.028 30 c CB 0.406 42.953 42.510 0.061 0.000 2.440 30 c HN 0.766 nan 8.230 nan 0.000 0.547 31 Q N 0.589 120.216 119.800 -0.289 0.000 2.416 31 Q HA 0.570 4.912 4.340 0.004 0.000 0.279 31 Q C -0.259 175.781 176.000 0.066 0.000 1.101 31 Q CA -0.502 55.212 55.803 -0.148 0.000 0.830 31 Q CB 2.074 30.643 28.738 -0.282 0.000 1.402 31 Q HN 0.812 nan 8.270 nan 0.000 0.445 32 T N -1.204 113.401 114.554 0.086 0.000 2.918 32 T HA 0.717 5.069 4.350 0.004 0.000 0.283 32 T C -0.450 174.475 174.700 0.375 0.000 1.001 32 T CA -0.496 61.605 62.100 0.002 0.000 1.041 32 T CB 0.423 69.168 68.868 -0.206 0.000 1.028 32 T HN 0.498 nan 8.240 nan 0.000 0.511 33 F N -1.097 118.902 119.950 0.081 0.000 2.741 33 F HA 0.697 5.226 4.527 0.003 0.000 0.313 33 F C -1.862 173.955 175.800 0.027 0.000 1.153 33 F CA -1.765 56.280 58.000 0.074 0.000 0.931 33 F CB 0.734 39.754 39.000 0.033 0.000 1.335 33 F HN 0.451 nan 8.300 nan 0.000 0.460 34 V N 2.953 122.837 119.914 -0.050 0.000 2.383 34 V HA 0.250 4.373 4.120 0.004 0.000 0.275 34 V C -1.014 174.983 176.094 -0.161 0.000 1.036 34 V CA -0.510 61.685 62.300 -0.174 0.000 0.889 34 V CB 0.686 32.477 31.823 -0.054 0.000 0.985 34 V HN 0.756 nan 8.190 nan 0.000 0.459 35 Y N 3.499 123.527 120.300 -0.454 0.000 2.342 35 Y HA 0.614 5.165 4.550 0.003 0.000 0.334 35 Y C 1.175 176.984 175.900 -0.152 0.000 1.067 35 Y CA -0.869 57.066 58.100 -0.275 0.000 1.128 35 Y CB 1.920 40.168 38.460 -0.355 0.000 1.200 35 Y HN 0.614 nan 8.280 nan 0.000 0.464 36 G N 2.076 110.558 108.800 -0.530 0.000 2.650 36 G HA2 0.264 4.226 3.960 0.004 0.000 0.214 36 G HA3 0.264 4.226 3.960 0.004 0.000 0.214 36 G C 1.035 175.508 174.900 -0.711 0.000 1.136 36 G CA 0.455 45.244 45.100 -0.518 0.000 0.789 36 G HN 1.660 nan 8.290 nan 0.000 0.536 37 G N -1.808 106.104 108.800 -1.480 0.000 2.231 37 G HA2 -0.174 3.788 3.960 0.004 0.000 0.206 37 G HA3 -0.174 3.788 3.960 0.004 0.000 0.206 37 G C 0.379 174.995 174.900 -0.474 0.000 0.996 37 G CA 0.394 44.968 45.100 -0.877 0.000 0.645 37 G HN 1.544 nan 8.290 nan 0.000 0.498 38 c N -1.881 116.481 118.600 -0.396 0.000 2.994 38 c HA 0.848 5.420 4.570 0.004 0.000 0.305 38 c C 0.809 175.029 174.090 0.217 0.000 1.251 38 c CA -0.172 56.172 56.329 0.024 0.000 1.478 38 c CB 1.472 43.972 42.510 -0.017 0.000 1.922 38 c HN 1.139 nan 8.230 nan 0.000 0.472 39 R N -0.021 120.625 120.500 0.245 0.000 3.531 39 R HA -0.114 4.228 4.340 0.004 0.000 0.280 39 R C 0.423 176.952 176.300 0.383 0.000 1.130 39 R CA 0.850 57.109 56.100 0.266 0.000 0.757 39 R CB -2.074 28.390 30.300 0.273 0.000 1.218 39 R HN 1.460 nan 8.270 nan 0.000 0.454 40 A N 1.351 124.372 122.820 0.336 0.000 2.498 40 A HA 0.205 4.527 4.320 0.004 0.000 0.239 40 A C 0.748 178.349 177.584 0.028 0.000 1.068 40 A CA 0.341 52.458 52.037 0.133 0.000 0.766 40 A CB 0.406 19.218 19.000 -0.314 0.000 1.003 40 A HN 0.295 nan 8.150 nan 0.000 0.497 41 K N 0.676 121.089 120.400 0.021 0.000 2.179 41 K HA 0.271 4.593 4.320 0.004 0.000 0.238 41 K C 1.048 177.499 176.600 -0.249 0.000 1.033 41 K CA -0.630 55.582 56.287 -0.125 0.000 0.926 41 K CB 0.570 32.996 32.500 -0.124 0.000 1.151 41 K HN 0.678 nan 8.250 nan 0.000 0.492 42 R N 0.491 120.758 120.500 -0.387 0.000 2.193 42 R HA -0.052 4.290 4.340 0.004 0.000 0.213 42 R C 0.670 176.557 176.300 -0.689 0.000 1.055 42 R CA 0.510 56.158 56.100 -0.753 0.000 0.995 42 R CB -0.147 29.304 30.300 -1.415 0.000 0.893 42 R HN 0.358 nan 8.270 nan 0.000 0.459 43 N N 1.962 120.549 118.700 -0.188 0.000 3.178 43 N HA -0.039 4.703 4.740 0.004 0.000 0.300 43 N C -1.387 174.163 175.510 0.067 0.000 1.242 43 N CA 0.093 53.251 53.050 0.179 0.000 1.192 43 N CB -0.276 38.444 38.487 0.389 0.000 1.463 43 N HN 0.067 nan 8.380 nan 0.000 0.539 44 N N 2.140 120.642 118.700 -0.331 0.000 2.572 44 N HA 0.199 4.941 4.740 0.004 0.000 0.287 44 N C -1.906 173.350 175.510 -0.423 0.000 1.136 44 N CA -0.232 52.779 53.050 -0.065 0.000 0.900 44 N CB 0.238 38.648 38.487 -0.129 0.000 1.484 44 N HN -0.046 nan 8.380 nan 0.000 0.526 45 F N 1.393 121.494 119.950 0.251 0.000 2.577 45 F HA 0.496 5.025 4.527 0.002 0.000 0.318 45 F C 1.637 177.571 175.800 0.223 0.000 1.065 45 F CA -0.796 57.315 58.000 0.185 0.000 0.929 45 F CB 2.014 41.122 39.000 0.181 0.000 1.237 45 F HN 0.240 nan 8.300 nan 0.000 0.468 46 K N 0.162 120.757 120.400 0.325 0.000 2.418 46 K HA 0.094 4.416 4.320 0.004 0.000 0.195 46 K C 0.023 176.784 176.600 0.268 0.000 1.035 46 K CA 0.591 57.031 56.287 0.255 0.000 1.003 46 K CB 0.177 32.766 32.500 0.148 0.000 0.793 46 K HN 0.617 nan 8.250 nan 0.000 0.494 47 S N -1.976 113.808 115.700 0.140 0.000 2.556 47 S HA 0.539 5.011 4.470 0.004 0.000 0.271 47 S C 0.501 174.725 174.600 -0.626 0.000 1.135 47 S CA -0.607 57.445 58.200 -0.247 0.000 0.858 47 S CB 1.904 65.029 63.200 -0.126 0.000 1.114 47 S HN -0.017 nan 8.310 nan 0.000 0.468 48 A N 0.976 123.108 122.820 -1.147 0.000 1.933 48 A HA -0.037 4.285 4.320 0.004 0.000 0.218 48 A C 1.938 179.291 177.584 -0.386 0.000 1.175 48 A CA 1.769 53.319 52.037 -0.812 0.000 0.628 48 A CB -1.056 17.582 19.000 -0.603 0.000 0.814 48 A HN 0.981 nan 8.150 nan 0.000 0.444 49 E N -0.160 119.861 120.200 -0.298 0.000 2.051 49 E HA -0.244 4.108 4.350 0.004 0.000 0.192 49 E C 1.296 177.773 176.600 -0.205 0.000 0.991 49 E CA 1.422 57.705 56.400 -0.195 0.000 0.799 49 E CB -0.124 29.497 29.700 -0.132 0.000 0.748 49 E HN 0.532 nan 8.360 nan 0.000 0.449 50 D N 0.137 120.425 120.400 -0.187 0.000 2.123 50 D HA -0.177 4.466 4.640 0.004 0.000 0.196 50 D C 2.010 177.985 176.300 -0.542 0.000 0.992 50 D CA 1.033 54.934 54.000 -0.164 0.000 0.833 50 D CB -0.751 40.093 40.800 0.073 0.000 0.954 50 D HN 0.252 nan 8.370 nan 0.000 0.455 51 c N 0.342 118.461 118.600 -0.803 0.000 2.432 51 c HA -0.067 4.505 4.570 0.004 0.000 0.277 51 c C 2.783 176.481 174.090 -0.653 0.000 1.249 51 c CA 0.403 55.938 56.329 -1.324 0.000 1.725 51 c CB -1.224 40.947 42.510 -0.565 0.000 2.028 51 c HN 0.288 nan 8.230 nan 0.000 0.477 52 L N 0.202 121.210 121.223 -0.358 0.000 2.093 52 L HA -0.081 4.261 4.340 0.004 0.000 0.208 52 L C 2.957 179.689 176.870 -0.230 0.000 1.085 52 L CA 1.476 56.182 54.840 -0.225 0.000 0.755 52 L CB -0.626 41.349 42.059 -0.140 0.000 0.904 52 L HN 0.337 nan 8.230 nan 0.000 0.435 53 R N -1.050 119.316 120.500 -0.223 0.000 2.189 53 R HA -0.064 4.278 4.340 0.004 0.000 0.218 53 R C 1.933 178.146 176.300 -0.145 0.000 1.074 53 R CA 1.451 57.459 56.100 -0.153 0.000 0.991 53 R CB -0.157 30.078 30.300 -0.108 0.000 0.883 53 R HN 0.326 nan 8.270 nan 0.000 0.457 54 T N -1.497 112.933 114.554 -0.207 0.000 3.034 54 T HA 0.030 4.382 4.350 0.004 0.000 0.248 54 T C 1.493 176.094 174.700 -0.165 0.000 1.040 54 T CA 0.426 62.473 62.100 -0.087 0.000 1.107 54 T CB 0.329 69.268 68.868 0.118 0.000 0.932 54 T HN 0.265 nan 8.240 nan 0.000 0.474 55 c N 1.493 119.899 118.600 -0.324 0.000 3.392 55 c HA 0.486 5.059 4.570 0.004 0.000 0.301 55 c C 1.683 175.238 174.090 -0.892 0.000 1.354 55 c CA -1.369 54.633 56.329 -0.545 0.000 1.732 55 c CB -0.734 41.496 42.510 -0.468 0.000 2.269 55 c HN 0.592 nan 8.230 nan 0.000 0.673 56 G N 0.249 108.718 108.800 -0.551 0.000 2.178 56 G HA2 0.360 4.322 3.960 0.004 0.000 0.244 56 G HA3 0.360 4.322 3.960 0.004 0.000 0.244 56 G C 1.146 175.857 174.900 -0.315 0.000 1.213 56 G CA 1.051 45.921 45.100 -0.384 0.000 0.912 56 G HN 1.193 nan 8.290 nan 0.000 0.474 57 G N 0.966 109.662 108.800 -0.175 0.000 2.199 57 G HA2 0.112 4.074 3.960 0.004 0.000 0.254 57 G HA3 0.112 4.074 3.960 0.004 0.000 0.254 57 G C 0.923 175.782 174.900 -0.067 0.000 0.982 57 G CA 0.844 45.906 45.100 -0.064 0.000 0.632 57 G HN 1.953 nan 8.290 nan 0.000 0.529 58 A N 0.000 122.683 122.820 -0.229 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 58 A CB 0.000 18.854 19.000 -0.244 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486