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 2zjx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPGKARIIR YFYNAKAGLA QTFVYGGARA KRNNFKSAED DATA SEQUENCE ALRTcGGA 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 0.000 176.168 176.300 -0.220 0.000 0.893 1 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 1 R CB 0.000 30.203 30.300 -0.161 0.000 0.687 2 P HA 0.033 nan 4.420 nan 0.000 0.267 2 P C -0.118 176.886 177.300 -0.493 0.000 1.200 2 P CA -0.049 62.773 63.100 -0.463 0.000 0.772 2 P CB 0.527 31.736 31.700 -0.818 0.000 0.855 3 D N 0.853 121.099 120.400 -0.258 0.000 2.378 3 D HA -0.131 0.362 4.640 -6.911 0.000 0.227 3 D C 0.851 177.143 176.300 -0.013 0.000 1.012 3 D CA 0.578 54.521 54.000 -0.095 0.000 0.905 3 D CB -0.801 40.000 40.800 0.002 0.000 0.895 3 D HN 0.493 nan 8.370 nan 0.000 0.532 4 F N -1.699 118.271 119.950 0.032 0.000 2.721 4 F HA 0.343 0.710 4.527 -6.934 0.000 0.301 4 F C 1.559 177.413 175.800 0.090 0.000 1.096 4 F CA -1.098 56.925 58.000 0.038 0.000 1.308 4 F CB -0.686 38.325 39.000 0.018 0.000 1.086 4 F HN -0.060 nan 8.300 nan 0.000 0.587 5 c N 0.874 119.391 118.600 -0.137 0.000 2.456 5 c HA 0.096 0.519 4.570 -6.911 0.000 0.279 5 c C 1.997 176.235 174.090 0.245 0.000 1.427 5 c CA 0.375 56.739 56.329 0.058 0.000 1.778 5 c CB -1.111 41.275 42.510 -0.208 0.000 1.842 5 c HN 0.468 nan 8.230 nan 0.000 0.531 6 L N 0.493 121.810 121.223 0.156 0.000 2.769 6 L HA 0.279 0.472 4.340 -6.911 0.000 0.240 6 L C 0.627 177.579 176.870 0.138 0.000 1.163 6 L CA 0.683 55.624 54.840 0.169 0.000 0.962 6 L CB -0.703 41.418 42.059 0.104 0.000 1.258 6 L HN 0.207 nan 8.230 nan 0.000 0.513 7 E N 0.929 121.218 120.200 0.149 0.000 2.349 7 E HA 0.320 0.523 4.350 -6.911 0.000 0.265 7 E C -2.065 174.568 176.600 0.054 0.000 1.064 7 E CA -2.210 54.245 56.400 0.092 0.000 0.886 7 E CB 0.171 29.922 29.700 0.085 0.000 1.036 7 E HN -0.033 nan 8.360 nan 0.000 0.413 8 P HA 0.152 nan 4.420 nan 0.000 0.272 8 P C -2.363 174.740 177.300 -0.328 0.000 1.230 8 P CA -1.057 61.944 63.100 -0.165 0.000 0.788 8 P CB -0.585 31.041 31.700 -0.123 0.000 0.949 9 P HA 0.067 nan 4.420 nan 0.000 0.272 9 P C -1.286 175.754 177.300 -0.433 0.000 1.230 9 P CA 0.223 62.722 63.100 -1.001 0.000 0.788 9 P CB 0.304 30.869 31.700 -1.891 0.000 0.949 10 Y N 0.137 120.189 120.300 -0.413 0.000 2.363 10 Y HA 0.236 0.629 4.550 -6.928 0.000 0.325 10 Y C 1.233 177.275 175.900 0.235 0.000 0.984 10 Y CA -0.116 57.948 58.100 -0.060 0.000 1.248 10 Y CB 1.047 39.489 38.460 -0.030 0.000 1.116 10 Y HN 0.240 nan 8.280 nan 0.000 0.470 11 T N 3.690 118.175 114.554 -0.115 0.000 2.821 11 T HA 0.210 0.413 4.350 -6.911 0.000 0.267 11 T C 0.877 175.482 174.700 -0.159 0.000 1.046 11 T CA 1.447 63.573 62.100 0.044 0.000 1.139 11 T CB -0.724 68.117 68.868 -0.045 0.000 0.871 11 T HN 1.150 nan 8.240 nan 0.000 0.454 12 G N 1.539 109.897 108.800 -0.736 0.000 2.828 12 G HA2 -0.149 -0.335 3.960 -6.911 0.000 0.463 12 G HA3 -0.149 -0.335 3.960 -6.911 0.000 0.463 12 G C -2.008 172.745 174.900 -0.244 0.000 1.394 12 G CA -0.253 44.551 45.100 -0.494 0.000 0.862 12 G HN 0.211 nan 8.290 nan 0.000 0.540 13 P HA 0.194 nan 4.420 nan 0.000 0.245 13 P C 1.244 178.488 177.300 -0.093 0.000 1.206 13 P CA 1.276 64.330 63.100 -0.076 0.000 0.781 13 P CB 0.069 31.761 31.700 -0.014 0.000 0.994 14 G N 0.859 109.580 108.800 -0.133 0.000 2.594 14 G HA2 0.068 -0.118 3.960 -6.911 0.000 0.243 14 G HA3 0.068 -0.118 3.960 -6.911 0.000 0.243 14 G C 0.547 175.355 174.900 -0.154 0.000 1.229 14 G CA -0.375 44.633 45.100 -0.154 0.000 0.843 14 G HN 0.039 nan 8.290 nan 0.000 0.578 15 K N 0.586 120.911 120.400 -0.125 0.000 2.358 15 K HA 0.276 0.449 4.320 -6.911 0.000 0.197 15 K C 1.283 177.818 176.600 -0.109 0.000 1.025 15 K CA -0.058 56.168 56.287 -0.101 0.000 1.104 15 K CB 0.682 33.139 32.500 -0.072 0.000 0.855 15 K HN 0.519 nan 8.250 nan 0.000 0.531 16 A N 1.682 124.416 122.820 -0.144 0.000 2.327 16 A HA 0.265 0.438 4.320 -6.911 0.000 0.255 16 A C -0.095 177.405 177.584 -0.139 0.000 1.099 16 A CA -0.104 51.851 52.037 -0.136 0.000 0.801 16 A CB 0.306 19.210 19.000 -0.160 0.000 1.062 16 A HN 0.256 nan 8.150 nan 0.000 0.496 17 R N 0.733 121.170 120.500 -0.106 0.000 2.547 17 R HA 0.291 0.484 4.340 -6.911 0.000 0.280 17 R C -1.340 174.910 176.300 -0.082 0.000 1.630 17 R CA -0.356 55.688 56.100 -0.093 0.000 1.470 17 R CB 0.699 30.959 30.300 -0.066 0.000 1.178 17 R HN 0.505 nan 8.270 nan 0.000 0.591 18 I N 3.671 124.184 120.570 -0.094 0.000 2.315 18 I HA 0.257 0.280 4.170 -6.911 0.000 0.291 18 I C 0.419 176.476 176.117 -0.100 0.000 1.006 18 I CA -0.923 60.345 61.300 -0.053 0.000 1.265 18 I CB 1.263 39.275 38.000 0.019 0.000 1.387 18 I HN 0.339 nan 8.210 nan 0.000 0.475 19 I N 6.972 127.482 120.570 -0.100 0.000 2.347 19 I HA 0.237 0.260 4.170 -6.911 0.000 0.294 19 I C 0.792 176.788 176.117 -0.201 0.000 1.090 19 I CA -0.048 61.147 61.300 -0.176 0.000 1.314 19 I CB -0.313 37.609 38.000 -0.130 0.000 1.423 19 I HN 0.409 nan 8.210 nan 0.000 0.503 20 R N 5.152 125.422 120.500 -0.383 0.000 2.893 20 R HA 0.565 0.758 4.340 -6.911 0.000 0.245 20 R C -1.120 175.099 176.300 -0.136 0.000 1.192 20 R CA -0.850 55.108 56.100 -0.236 0.000 1.077 20 R CB 1.289 31.331 30.300 -0.430 0.000 1.253 20 R HN 0.255 nan 8.270 nan 0.000 0.505 21 Y N 0.017 120.526 120.300 0.349 0.000 2.485 21 Y HA 0.436 0.830 4.550 -6.928 0.000 0.345 21 Y C -0.036 176.353 175.900 0.815 0.000 0.998 21 Y CA -0.862 57.546 58.100 0.513 0.000 1.059 21 Y CB 1.493 40.144 38.460 0.319 0.000 1.234 21 Y HN 0.467 nan 8.280 nan 0.000 0.461 22 F N -0.149 120.174 119.950 0.623 0.000 2.593 22 F HA 0.591 5.096 4.527 -0.037 0.000 0.320 22 F C -1.617 174.422 175.800 0.398 0.000 1.060 22 F CA -1.873 56.400 58.000 0.455 0.000 0.940 22 F CB 1.136 40.158 39.000 0.036 0.000 1.268 22 F HN 0.453 nan 8.300 nan 0.000 0.475 23 Y N 3.176 123.643 120.300 0.279 0.000 2.436 23 Y HA 0.228 0.650 4.550 -6.879 0.000 0.343 23 Y C 0.068 175.979 175.900 0.019 0.000 1.008 23 Y CA -0.334 57.788 58.100 0.037 0.000 1.241 23 Y CB 0.300 38.823 38.460 0.106 0.000 1.153 23 Y HN 0.753 nan 8.280 nan 0.000 0.521 24 N N 5.212 123.506 118.700 -0.676 0.000 2.406 24 N HA 0.120 0.713 4.740 -6.911 0.000 0.251 24 N C 0.538 175.762 175.510 -0.476 0.000 1.069 24 N CA 0.571 53.384 53.050 -0.395 0.000 0.947 24 N CB 1.488 39.716 38.487 -0.433 0.000 1.111 24 N HN 0.975 nan 8.380 nan 0.000 0.497 25 A N 5.018 127.753 122.820 -0.141 0.000 1.869 25 A HA -0.267 -0.094 4.320 -6.911 0.000 0.218 25 A C 2.237 179.776 177.584 -0.075 0.000 1.203 25 A CA 2.854 54.868 52.037 -0.039 0.000 0.638 25 A CB -1.015 18.032 19.000 0.078 0.000 0.831 25 A HN 0.754 nan 8.150 nan 0.000 0.450 26 K N -1.086 119.283 120.400 -0.053 0.000 2.103 26 K HA 0.362 0.535 4.320 -6.911 0.000 0.204 26 K C 2.265 178.822 176.600 -0.072 0.000 1.052 26 K CA 1.784 58.049 56.287 -0.037 0.000 0.945 26 K CB -1.116 31.378 32.500 -0.011 0.000 0.722 26 K HN 0.996 nan 8.250 nan 0.000 0.443 27 A N -0.849 121.897 122.820 -0.124 0.000 2.081 27 A HA 0.444 0.617 4.320 -6.911 0.000 0.214 27 A C 2.120 179.606 177.584 -0.164 0.000 1.158 27 A CA 1.214 53.176 52.037 -0.124 0.000 0.724 27 A CB -0.418 18.504 19.000 -0.130 0.000 0.826 27 A HN 1.579 nan 8.150 nan 0.000 0.463 28 G N -1.068 107.556 108.800 -0.293 0.000 2.176 28 G HA2 -0.205 -0.392 3.960 -6.911 0.000 0.252 28 G HA3 -0.205 -0.392 3.960 -6.911 0.000 0.252 28 G C -0.074 174.671 174.900 -0.259 0.000 1.024 28 G CA 0.626 45.556 45.100 -0.283 0.000 0.755 28 G HN 0.496 nan 8.290 nan 0.000 0.507 29 L N -0.527 120.471 121.223 -0.375 0.000 2.341 29 L HA 0.818 1.011 4.340 -6.911 0.000 0.267 29 L C 0.775 177.473 176.870 -0.286 0.000 1.009 29 L CA -0.915 53.791 54.840 -0.223 0.000 0.819 29 L CB 2.032 43.996 42.059 -0.158 0.000 1.323 29 L HN 0.255 nan 8.230 nan 0.000 0.425 30 A N 2.071 124.834 122.820 -0.095 0.000 2.440 30 A HA 0.453 0.626 4.320 -6.911 0.000 0.251 30 A C -0.470 177.083 177.584 -0.052 0.000 1.089 30 A CA 0.062 52.077 52.037 -0.036 0.000 0.779 30 A CB 0.770 19.801 19.000 0.053 0.000 1.022 30 A HN 0.750 nan 8.150 nan 0.000 0.492 31 Q N 0.963 120.655 119.800 -0.180 0.000 2.389 31 Q HA 0.515 0.708 4.340 -6.911 0.000 0.277 31 Q C -0.391 175.593 176.000 -0.027 0.000 1.082 31 Q CA -0.587 55.104 55.803 -0.186 0.000 0.810 31 Q CB 1.836 30.284 28.738 -0.484 0.000 1.374 31 Q HN 0.854 nan 8.270 nan 0.000 0.422 32 T N 0.207 114.727 114.554 -0.056 0.000 2.868 32 T HA 0.616 0.819 4.350 -6.911 0.000 0.292 32 T C -0.120 174.779 174.700 0.332 0.000 1.028 32 T CA -0.367 61.655 62.100 -0.129 0.000 1.059 32 T CB 0.324 69.012 68.868 -0.300 0.000 0.991 32 T HN 0.476 nan 8.240 nan 0.000 0.531 33 F N -1.326 118.672 119.950 0.079 0.000 2.711 33 F HA 0.690 1.130 4.527 -6.812 0.000 0.313 33 F C -1.638 174.190 175.800 0.047 0.000 1.141 33 F CA -1.752 56.309 58.000 0.100 0.000 0.941 33 F CB 0.946 40.007 39.000 0.102 0.000 1.349 33 F HN 0.428 nan 8.300 nan 0.000 0.464 34 V N 2.897 122.819 119.914 0.014 0.000 2.406 34 V HA 0.196 0.170 4.120 -6.911 0.000 0.272 34 V C -1.038 174.992 176.094 -0.108 0.000 1.043 34 V CA -0.376 61.858 62.300 -0.110 0.000 0.915 34 V CB 0.537 32.349 31.823 -0.018 0.000 0.988 34 V HN 0.710 nan 8.190 nan 0.000 0.466 35 Y N 3.536 123.600 120.300 -0.392 0.000 2.341 35 Y HA 0.639 1.044 4.550 -6.909 0.000 0.337 35 Y C 1.068 176.890 175.900 -0.130 0.000 1.014 35 Y CA -1.054 56.896 58.100 -0.251 0.000 1.111 35 Y CB 2.028 40.267 38.460 -0.369 0.000 1.194 35 Y HN 0.591 nan 8.280 nan 0.000 0.462 36 G N 2.008 110.457 108.800 -0.585 0.000 2.920 36 G HA2 0.316 0.129 3.960 -6.911 0.000 0.208 36 G HA3 0.316 0.129 3.960 -6.911 0.000 0.208 36 G C 1.024 175.518 174.900 -0.676 0.000 1.159 36 G CA 0.314 45.112 45.100 -0.502 0.000 0.784 36 G HN 1.653 nan 8.290 nan 0.000 0.535 37 G N -1.744 106.216 108.800 -1.399 0.000 2.213 37 G HA2 0.220 0.033 3.960 -6.911 0.000 0.226 37 G HA3 0.220 0.033 3.960 -6.911 0.000 0.226 37 G C 0.264 174.926 174.900 -0.396 0.000 0.992 37 G CA 0.342 44.994 45.100 -0.747 0.000 0.632 37 G HN 1.543 nan 8.290 nan 0.000 0.511 38 A N -0.662 121.947 122.820 -0.353 0.000 2.539 38 A HA 0.857 1.031 4.320 -6.911 0.000 0.296 38 A C 0.785 178.490 177.584 0.201 0.000 1.073 38 A CA 0.492 52.537 52.037 0.013 0.000 0.700 38 A CB 0.824 19.813 19.000 -0.019 0.000 1.296 38 A HN 1.282 nan 8.150 nan 0.000 0.405 39 R N -1.038 119.597 120.500 0.225 0.000 3.532 39 R HA -0.162 0.031 4.340 -6.911 0.000 0.284 39 R C 0.537 177.031 176.300 0.324 0.000 1.140 39 R CA 0.516 56.753 56.100 0.229 0.000 0.768 39 R CB -2.366 28.071 30.300 0.229 0.000 1.252 39 R HN 1.770 nan 8.270 nan 0.000 0.454 40 A N 1.323 124.333 122.820 0.316 0.000 2.561 40 A HA 0.148 0.321 4.320 -6.911 0.000 0.234 40 A C 0.768 178.360 177.584 0.013 0.000 1.055 40 A CA 0.477 52.598 52.037 0.140 0.000 0.756 40 A CB 0.383 19.288 19.000 -0.158 0.000 0.986 40 A HN 0.143 nan 8.150 nan 0.000 0.505 41 K N 1.015 121.405 120.400 -0.017 0.000 2.209 41 K HA 0.339 0.512 4.320 -6.911 0.000 0.238 41 K C 1.075 177.514 176.600 -0.268 0.000 1.028 41 K CA -0.641 55.547 56.287 -0.166 0.000 0.935 41 K CB 0.395 32.788 32.500 -0.179 0.000 1.162 41 K HN 0.703 nan 8.250 nan 0.000 0.485 42 R N 0.483 120.742 120.500 -0.401 0.000 2.240 42 R HA -0.002 0.191 4.340 -6.911 0.000 0.203 42 R C 0.376 176.285 176.300 -0.651 0.000 1.011 42 R CA 0.172 55.803 56.100 -0.781 0.000 1.007 42 R CB -0.024 29.380 30.300 -1.494 0.000 0.911 42 R HN 0.405 nan 8.270 nan 0.000 0.468 43 N N 2.320 120.939 118.700 -0.135 0.000 3.124 43 N HA -0.035 0.558 4.740 -6.911 0.000 0.284 43 N C -1.313 174.204 175.510 0.012 0.000 1.209 43 N CA 0.126 53.279 53.050 0.172 0.000 1.149 43 N CB -0.323 38.386 38.487 0.370 0.000 1.434 43 N HN 0.037 nan 8.380 nan 0.000 0.529 44 N N 2.467 120.918 118.700 -0.416 0.000 2.655 44 N HA 0.194 0.787 4.740 -6.911 0.000 0.277 44 N C -1.928 173.265 175.510 -0.528 0.000 1.177 44 N CA -0.234 52.727 53.050 -0.147 0.000 0.882 44 N CB 0.124 38.522 38.487 -0.149 0.000 1.481 44 N HN -0.011 nan 8.380 nan 0.000 0.547 45 F N 1.305 121.409 119.950 0.257 0.000 2.593 45 F HA 0.496 0.851 4.527 -6.954 0.000 0.320 45 F C 1.650 177.575 175.800 0.208 0.000 1.060 45 F CA -0.794 57.317 58.000 0.186 0.000 0.940 45 F CB 2.040 41.154 39.000 0.191 0.000 1.268 45 F HN 0.208 nan 8.300 nan 0.000 0.475 46 K N 0.177 120.765 120.400 0.313 0.000 2.418 46 K HA 0.110 0.283 4.320 -6.911 0.000 0.195 46 K C -0.126 176.618 176.600 0.241 0.000 1.035 46 K CA 0.519 56.950 56.287 0.241 0.000 1.003 46 K CB 0.183 32.767 32.500 0.140 0.000 0.793 46 K HN 0.631 nan 8.250 nan 0.000 0.494 47 S N -2.211 113.542 115.700 0.089 0.000 2.570 47 S HA 0.514 0.837 4.470 -6.911 0.000 0.270 47 S C 0.525 174.696 174.600 -0.716 0.000 1.149 47 S CA -0.590 57.382 58.200 -0.380 0.000 0.837 47 S CB 1.757 64.844 63.200 -0.187 0.000 1.124 47 S HN -0.029 nan 8.310 nan 0.000 0.465 48 A N 1.401 123.471 122.820 -1.251 0.000 1.908 48 A HA -0.129 0.044 4.320 -6.911 0.000 0.218 48 A C 2.009 179.394 177.584 -0.332 0.000 1.181 48 A CA 1.869 53.500 52.037 -0.677 0.000 0.627 48 A CB -1.219 17.504 19.000 -0.462 0.000 0.818 48 A HN 1.026 nan 8.150 nan 0.000 0.445 49 E N -0.652 119.383 120.200 -0.276 0.000 2.150 49 E HA -0.199 0.004 4.350 -6.911 0.000 0.193 49 E C 0.954 177.440 176.600 -0.190 0.000 0.985 49 E CA 1.177 57.469 56.400 -0.180 0.000 0.814 49 E CB -0.390 29.234 29.700 -0.127 0.000 0.752 49 E HN 0.453 nan 8.360 nan 0.000 0.466 50 D N 1.519 121.806 120.400 -0.188 0.000 2.117 50 D HA -0.059 0.434 4.640 -6.911 0.000 0.198 50 D C 2.049 178.002 176.300 -0.578 0.000 0.982 50 D CA 1.637 55.527 54.000 -0.183 0.000 0.828 50 D CB -0.301 40.528 40.800 0.048 0.000 0.967 50 D HN 0.336 nan 8.370 nan 0.000 0.464 51 A N 0.667 123.023 122.820 -0.772 0.000 1.908 51 A HA -0.136 0.037 4.320 -6.911 0.000 0.218 51 A C 2.359 179.571 177.584 -0.620 0.000 1.181 51 A CA 0.998 52.299 52.037 -1.227 0.000 0.627 51 A CB -0.749 18.010 19.000 -0.403 0.000 0.818 51 A HN 0.217 nan 8.150 nan 0.000 0.445 52 L N -1.495 119.533 121.223 -0.325 0.000 2.109 52 L HA -0.122 0.071 4.340 -6.911 0.000 0.207 52 L C 2.854 179.585 176.870 -0.232 0.000 1.086 52 L CA 1.111 55.828 54.840 -0.206 0.000 0.760 52 L CB -0.502 41.494 42.059 -0.105 0.000 0.910 52 L HN 0.357 nan 8.230 nan 0.000 0.437 53 R N -0.561 119.810 120.500 -0.214 0.000 2.091 53 R HA -0.133 0.061 4.340 -6.911 0.000 0.238 53 R C 2.225 178.432 176.300 -0.156 0.000 1.136 53 R CA 1.944 57.953 56.100 -0.150 0.000 0.959 53 R CB -0.358 29.879 30.300 -0.104 0.000 0.856 53 R HN 0.349 nan 8.270 nan 0.000 0.437 54 T N -1.014 113.415 114.554 -0.208 0.000 2.894 54 T HA -0.044 0.159 4.350 -6.911 0.000 0.258 54 T C 1.684 176.264 174.700 -0.200 0.000 1.043 54 T CA 0.815 62.857 62.100 -0.096 0.000 1.141 54 T CB 0.117 69.063 68.868 0.131 0.000 0.873 54 T HN 0.309 nan 8.240 nan 0.000 0.449 55 c N 1.321 119.691 118.600 -0.383 0.000 3.228 55 c HA 0.497 0.920 4.570 -6.911 0.000 0.290 55 c C 1.672 175.205 174.090 -0.928 0.000 1.301 55 c CA -1.374 54.590 56.329 -0.608 0.000 1.703 55 c CB -0.853 41.302 42.510 -0.591 0.000 2.141 55 c HN 0.579 nan 8.230 nan 0.000 0.656 56 G N -0.116 108.316 108.800 -0.613 0.000 2.544 56 G HA2 0.436 0.249 3.960 -6.911 0.000 0.242 56 G HA3 0.436 0.249 3.960 -6.911 0.000 0.242 56 G C 0.818 175.571 174.900 -0.244 0.000 1.247 56 G CA 0.848 45.716 45.100 -0.387 0.000 0.840 56 G HN 0.606 nan 8.290 nan 0.000 0.578 57 G N -0.462 108.277 108.800 -0.101 0.000 4.276 57 G HA2 0.496 0.309 3.960 -6.911 0.000 0.178 57 G HA3 0.496 0.309 3.960 -6.911 0.000 0.178 57 G C 0.841 175.749 174.900 0.013 0.000 0.785 57 G CA 0.894 45.958 45.100 -0.060 0.000 0.853 57 G HN 1.779 nan 8.290 nan 0.000 0.428 58 A N 0.000 122.873 122.820 0.088 0.000 2.254 58 A HA 0.000 0.173 4.320 -6.911 0.000 0.244 58 A CA 0.000 52.123 52.037 0.143 0.000 0.836 58 A CB 0.000 19.165 19.000 0.275 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486