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 8pti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVGGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 0.000 176.167 176.300 -0.222 0.000 0.893 1 R CA 0.000 55.994 56.100 -0.177 0.000 0.921 1 R CB 0.000 30.174 30.300 -0.209 0.000 0.687 2 P HA 0.063 nan 4.420 nan 0.000 0.266 2 P C 0.254 177.292 177.300 -0.436 0.000 1.193 2 P CA -0.039 62.751 63.100 -0.517 0.000 0.770 2 P CB 0.536 31.489 31.700 -1.245 0.000 0.836 3 D N 1.014 121.258 120.400 -0.260 0.000 2.144 3 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 3 D C 1.586 177.874 176.300 -0.021 0.000 0.984 3 D CA 1.241 55.187 54.000 -0.089 0.000 0.834 3 D CB -0.439 40.359 40.800 -0.004 0.000 0.955 3 D HN 0.524 nan 8.370 nan 0.000 0.465 4 F N 0.305 120.293 119.950 0.064 0.000 2.494 4 F HA -0.037 4.491 4.527 0.001 0.000 0.298 4 F C 2.010 177.901 175.800 0.151 0.000 1.106 4 F CA -0.302 57.750 58.000 0.086 0.000 1.452 4 F CB -1.511 37.517 39.000 0.047 0.000 1.085 4 F HN -0.076 nan 8.300 nan 0.000 0.569 5 c N 1.283 119.922 118.600 0.065 0.000 2.419 5 c HA -0.047 4.523 4.570 -0.001 0.000 0.283 5 c C 2.577 176.866 174.090 0.332 0.000 1.373 5 c CA 0.574 57.040 56.329 0.229 0.000 1.781 5 c CB -1.432 41.070 42.510 -0.012 0.000 1.886 5 c HN 0.594 nan 8.230 nan 0.000 0.520 6 L N 0.138 121.488 121.223 0.212 0.000 2.592 6 L HA 0.153 4.492 4.340 -0.001 0.000 0.227 6 L C 0.876 177.849 176.870 0.172 0.000 1.127 6 L CA 0.479 55.430 54.840 0.184 0.000 0.884 6 L CB -0.416 41.712 42.059 0.114 0.000 1.065 6 L HN 0.479 nan 8.230 nan 0.000 0.457 7 E N 0.337 120.664 120.200 0.212 0.000 2.267 7 E HA 0.318 4.667 4.350 -0.001 0.000 0.258 7 E C -2.232 174.453 176.600 0.142 0.000 1.074 7 E CA -2.028 54.469 56.400 0.162 0.000 0.915 7 E CB 0.611 30.423 29.700 0.188 0.000 1.186 7 E HN -0.094 nan 8.360 nan 0.000 0.439 8 P HA 0.107 nan 4.420 nan 0.000 0.274 8 P C -2.568 174.615 177.300 -0.194 0.000 1.256 8 P CA -1.209 61.830 63.100 -0.102 0.000 0.795 8 P CB -0.450 31.157 31.700 -0.154 0.000 1.038 9 P HA -0.101 nan 4.420 nan 0.000 0.263 9 P C -0.814 176.198 177.300 -0.480 0.000 1.175 9 P CA 0.546 63.104 63.100 -0.904 0.000 0.761 9 P CB -0.062 30.409 31.700 -2.049 0.000 0.794 10 Y N 3.664 123.782 120.300 -0.304 0.000 2.600 10 Y HA 0.154 4.702 4.550 -0.004 0.000 0.351 10 Y C 0.797 176.715 175.900 0.029 0.000 1.042 10 Y CA 0.033 58.067 58.100 -0.111 0.000 1.333 10 Y CB -0.132 38.275 38.460 -0.089 0.000 1.172 10 Y HN 0.333 nan 8.280 nan 0.000 0.517 11 T N 1.407 115.734 114.554 -0.379 0.000 2.881 11 T HA 0.878 5.228 4.350 -0.001 0.000 0.278 11 T C 0.404 174.907 174.700 -0.328 0.000 0.982 11 T CA -0.239 61.768 62.100 -0.156 0.000 0.989 11 T CB 1.869 70.675 68.868 -0.103 0.000 1.058 11 T HN 0.695 nan 8.240 nan 0.000 0.529 12 G N -0.136 108.587 108.800 -0.129 0.000 2.827 12 G HA2 0.637 4.596 3.960 -0.001 0.000 0.296 12 G HA3 0.637 4.596 3.960 -0.001 0.000 0.296 12 G C -2.848 172.014 174.900 -0.064 0.000 1.362 12 G CA -1.401 43.630 45.100 -0.115 0.000 0.809 12 G HN 0.591 nan 8.290 nan 0.000 0.522 13 P HA 0.272 nan 4.420 nan 0.000 0.225 13 P C -0.393 176.893 177.300 -0.023 0.000 1.768 13 P CA -0.268 62.813 63.100 -0.032 0.000 0.943 13 P CB -0.525 31.161 31.700 -0.024 0.000 1.936 14 c N 1.455 120.040 118.600 -0.025 0.000 2.251 14 c HA 0.342 4.912 4.570 -0.001 0.000 0.323 14 c C 1.741 175.815 174.090 -0.027 0.000 1.241 14 c CA -0.408 55.907 56.329 -0.024 0.000 1.601 14 c CB 0.261 42.755 42.510 -0.027 0.000 2.251 14 c HN 0.291 nan 8.230 nan 0.000 0.488 15 K N 1.742 122.128 120.400 -0.024 0.000 2.314 15 K HA 0.163 4.483 4.320 -0.001 0.000 0.198 15 K C 1.211 177.795 176.600 -0.027 0.000 1.045 15 K CA 0.277 56.550 56.287 -0.023 0.000 0.988 15 K CB 0.126 32.615 32.500 -0.018 0.000 0.783 15 K HN 0.823 nan 8.250 nan 0.000 0.484 16 A N 1.320 124.122 122.820 -0.030 0.000 2.531 16 A HA -0.000 4.319 4.320 -0.001 0.000 0.236 16 A C 0.432 177.989 177.584 -0.046 0.000 1.062 16 A CA 0.138 52.155 52.037 -0.033 0.000 0.760 16 A CB 0.229 19.209 19.000 -0.033 0.000 0.995 16 A HN 0.210 nan 8.150 nan 0.000 0.501 17 R N 1.782 122.257 120.500 -0.043 0.000 2.541 17 R HA 0.145 4.484 4.340 -0.001 0.000 0.245 17 R C -0.505 175.755 176.300 -0.066 0.000 1.154 17 R CA 0.005 56.075 56.100 -0.050 0.000 1.179 17 R CB -0.561 29.719 30.300 -0.035 0.000 1.189 17 R HN 0.747 nan 8.270 nan 0.000 0.526 18 I N 1.513 122.035 120.570 -0.079 0.000 2.441 18 I HA 0.087 4.256 4.170 -0.001 0.000 0.287 18 I C 0.758 176.780 176.117 -0.158 0.000 1.049 18 I CA -0.079 61.167 61.300 -0.089 0.000 1.381 18 I CB 1.021 38.979 38.000 -0.070 0.000 1.409 18 I HN -0.080 nan 8.210 nan 0.000 0.523 19 I N 6.814 127.297 120.570 -0.145 0.000 2.581 19 I HA 0.291 4.461 4.170 -0.001 0.000 0.288 19 I C 0.373 176.335 176.117 -0.258 0.000 1.047 19 I CA -0.304 60.858 61.300 -0.231 0.000 1.374 19 I CB 0.449 38.343 38.000 -0.177 0.000 1.423 19 I HN 0.531 nan 8.210 nan 0.000 0.549 20 R N 4.133 124.369 120.500 -0.440 0.000 2.855 20 R HA 0.503 4.842 4.340 -0.001 0.000 0.266 20 R C -1.584 174.639 176.300 -0.127 0.000 1.034 20 R CA -1.024 54.935 56.100 -0.233 0.000 0.944 20 R CB 1.780 31.881 30.300 -0.330 0.000 1.219 20 R HN 0.346 nan 8.270 nan 0.000 0.474 21 Y N 0.526 121.043 120.300 0.363 0.000 2.457 21 Y HA 0.553 5.102 4.550 -0.001 0.000 0.333 21 Y C 0.168 176.572 175.900 0.841 0.000 1.119 21 Y CA -0.614 57.803 58.100 0.529 0.000 1.143 21 Y CB 1.290 39.953 38.460 0.338 0.000 1.230 21 Y HN 0.473 nan 8.280 nan 0.000 0.469 22 F N -0.340 119.998 119.950 0.647 0.000 2.613 22 F HA 0.519 5.047 4.527 0.001 0.000 0.310 22 F C -1.871 174.183 175.800 0.424 0.000 1.085 22 F CA -2.199 56.117 58.000 0.527 0.000 0.945 22 F CB 0.739 39.828 39.000 0.148 0.000 1.298 22 F HN 0.428 nan 8.300 nan 0.000 0.455 23 Y N 3.014 123.484 120.300 0.284 0.000 2.327 23 Y HA 0.380 4.929 4.550 -0.002 0.000 0.336 23 Y C -0.184 175.724 175.900 0.013 0.000 1.035 23 Y CA -0.359 57.750 58.100 0.015 0.000 1.165 23 Y CB 0.604 39.129 38.460 0.109 0.000 1.181 23 Y HN 0.802 nan 8.280 nan 0.000 0.494 24 N N 5.168 123.416 118.700 -0.754 0.000 2.500 24 N HA 0.182 4.921 4.740 -0.001 0.000 0.236 24 N C 0.358 175.480 175.510 -0.647 0.000 1.022 24 N CA 0.404 53.196 53.050 -0.430 0.000 0.935 24 N CB 1.220 39.474 38.487 -0.388 0.000 1.147 24 N HN 0.905 nan 8.380 nan 0.000 0.512 25 A N 4.253 126.855 122.820 -0.363 0.000 2.019 25 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 25 A C 1.946 179.457 177.584 -0.122 0.000 1.164 25 A CA 1.293 53.209 52.037 -0.201 0.000 0.644 25 A CB -0.134 18.941 19.000 0.126 0.000 0.805 25 A HN 0.713 nan 8.150 nan 0.000 0.449 26 K N -0.470 119.876 120.400 -0.090 0.000 2.097 26 K HA 0.038 4.357 4.320 -0.001 0.000 0.205 26 K C 1.967 178.523 176.600 -0.072 0.000 1.050 26 K CA 1.191 57.450 56.287 -0.048 0.000 0.938 26 K CB -0.173 32.317 32.500 -0.016 0.000 0.718 26 K HN 0.430 nan 8.250 nan 0.000 0.442 27 A N -0.140 122.604 122.820 -0.128 0.000 2.169 27 A HA 0.270 4.589 4.320 -0.001 0.000 0.210 27 A C 1.374 178.877 177.584 -0.134 0.000 1.168 27 A CA 0.629 52.598 52.037 -0.113 0.000 0.813 27 A CB 0.029 18.964 19.000 -0.109 0.000 0.861 27 A HN 0.338 nan 8.150 nan 0.000 0.481 28 G N -1.550 107.111 108.800 -0.231 0.000 2.147 28 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.244 28 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.244 28 G C -0.316 174.538 174.900 -0.077 0.000 1.005 28 G CA 0.573 45.598 45.100 -0.124 0.000 0.713 28 G HN 0.505 nan 8.290 nan 0.000 0.515 29 L N -0.763 120.298 121.223 -0.270 0.000 2.376 29 L HA 0.732 5.071 4.340 -0.001 0.000 0.258 29 L C 0.263 176.995 176.870 -0.231 0.000 1.013 29 L CA -1.038 53.720 54.840 -0.137 0.000 0.822 29 L CB 1.915 43.893 42.059 -0.135 0.000 1.388 29 L HN 0.192 nan 8.230 nan 0.000 0.413 30 c N 1.488 120.056 118.600 -0.054 0.000 2.369 30 c HA 0.670 5.239 4.570 -0.001 0.000 0.358 30 c C 0.307 174.360 174.090 -0.063 0.000 1.274 30 c CA -0.477 55.827 56.329 -0.042 0.000 1.935 30 c CB 0.435 42.996 42.510 0.085 0.000 2.431 30 c HN 0.691 nan 8.230 nan 0.000 0.545 31 Q N 0.551 120.169 119.800 -0.302 0.000 2.552 31 Q HA 0.611 4.951 4.340 -0.001 0.000 0.289 31 Q C -0.191 175.813 176.000 0.006 0.000 1.097 31 Q CA -0.517 55.183 55.803 -0.173 0.000 0.812 31 Q CB 2.210 30.753 28.738 -0.325 0.000 1.460 31 Q HN 0.803 nan 8.270 nan 0.000 0.452 32 T N -1.442 113.150 114.554 0.063 0.000 2.943 32 T HA 0.793 5.142 4.350 -0.001 0.000 0.284 32 T C -0.601 174.317 174.700 0.365 0.000 1.015 32 T CA -0.608 61.498 62.100 0.012 0.000 1.042 32 T CB 0.611 69.328 68.868 -0.251 0.000 1.055 32 T HN 0.523 nan 8.240 nan 0.000 0.500 33 F N -1.069 118.902 119.950 0.034 0.000 2.678 33 F HA 0.742 5.267 4.527 -0.004 0.000 0.308 33 F C -1.959 173.825 175.800 -0.028 0.000 1.118 33 F CA -1.483 56.528 58.000 0.018 0.000 0.959 33 F CB 0.928 39.909 39.000 -0.032 0.000 1.305 33 F HN 0.518 nan 8.300 nan 0.000 0.443 34 V N 1.676 121.543 119.914 -0.079 0.000 2.769 34 V HA 0.818 4.937 4.120 -0.001 0.000 0.312 34 V C 0.551 176.602 176.094 -0.072 0.000 1.058 34 V CA 0.105 62.291 62.300 -0.190 0.000 0.952 34 V CB 1.091 32.863 31.823 -0.085 0.000 1.019 34 V HN 1.509 nan 8.190 nan 0.000 0.445 35 G N 2.979 111.707 108.800 -0.120 0.000 2.260 35 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.179 35 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.179 35 G C 0.699 175.614 174.900 0.025 0.000 1.002 35 G CA 0.110 45.212 45.100 0.003 0.000 0.677 35 G HN 1.374 nan 8.290 nan 0.000 0.486 36 G N 0.232 108.958 108.800 -0.124 0.000 3.596 36 G HA2 0.491 4.450 3.960 -0.001 0.000 0.274 36 G HA3 0.491 4.450 3.960 -0.001 0.000 0.274 36 G C 1.342 176.200 174.900 -0.070 0.000 1.007 36 G CA 1.236 46.334 45.100 -0.003 0.000 0.825 36 G HN 1.102 nan 8.290 nan 0.000 0.508 37 G N 0.879 109.609 108.800 -0.118 0.000 2.462 37 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.220 37 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.220 37 G C 1.754 176.638 174.900 -0.028 0.000 1.121 37 G CA 1.616 46.668 45.100 -0.080 0.000 0.758 37 G HN 0.850 nan 8.290 nan 0.000 0.559 38 c N -0.280 118.314 118.600 -0.011 0.000 2.625 38 c HA 0.640 5.210 4.570 -0.001 0.000 0.285 38 c C 0.598 174.707 174.090 0.033 0.000 1.279 38 c CA -1.313 55.020 56.329 0.006 0.000 1.698 38 c CB -0.932 41.577 42.510 -0.001 0.000 1.821 38 c HN 0.068 nan 8.230 nan 0.000 0.600 39 R N 0.201 120.736 120.500 0.058 0.000 2.795 39 R HA 0.689 5.028 4.340 -0.001 0.000 0.275 39 R C -0.744 175.591 176.300 0.057 0.000 0.981 39 R CA 0.201 56.368 56.100 0.111 0.000 0.917 39 R CB 1.815 32.285 30.300 0.283 0.000 1.202 39 R HN 0.242 nan 8.270 nan 0.000 0.469 40 A N 1.764 124.580 122.820 -0.006 0.000 3.292 40 A HA 0.299 4.618 4.320 -0.001 0.000 0.231 40 A C -0.513 176.952 177.584 -0.198 0.000 0.952 40 A CA -0.552 51.440 52.037 -0.076 0.000 1.044 40 A CB 0.111 19.082 19.000 -0.048 0.000 1.236 40 A HN 0.677 nan 8.150 nan 0.000 0.525 41 K N -0.658 119.543 120.400 -0.331 0.000 2.533 41 K HA 0.802 5.121 4.320 -0.001 0.000 0.284 41 K C 0.200 176.309 176.600 -0.818 0.000 1.025 41 K CA -0.994 54.965 56.287 -0.547 0.000 0.900 41 K CB 1.227 33.422 32.500 -0.507 0.000 1.519 41 K HN 0.172 nan 8.250 nan 0.000 0.432 42 R N -0.479 119.360 120.500 -1.102 0.000 3.878 42 R HA -0.231 4.108 4.340 -0.001 0.000 0.446 42 R C -0.333 175.320 176.300 -1.078 0.000 0.241 42 R CA 1.049 56.328 56.100 -1.369 0.000 1.411 42 R CB -1.749 28.101 30.300 -0.750 0.000 1.019 42 R HN 0.879 nan 8.270 nan 0.000 0.555 43 N N 2.671 121.196 118.700 -0.291 0.000 2.895 43 N HA 0.086 4.826 4.740 -0.001 0.000 0.277 43 N C -1.261 174.267 175.510 0.029 0.000 1.185 43 N CA 0.291 53.398 53.050 0.095 0.000 1.106 43 N CB -0.514 38.200 38.487 0.379 0.000 1.422 43 N HN 0.380 nan 8.380 nan 0.000 0.521 44 N N 3.028 121.489 118.700 -0.399 0.000 2.697 44 N HA 0.184 4.923 4.740 -0.001 0.000 0.271 44 N C -1.927 173.369 175.510 -0.356 0.000 1.149 44 N CA -0.230 52.817 53.050 -0.005 0.000 0.939 44 N CB 0.142 38.708 38.487 0.131 0.000 1.534 44 N HN -0.003 nan 8.380 nan 0.000 0.556 45 F N 1.491 121.640 119.950 0.332 0.000 2.577 45 F HA 0.396 4.924 4.527 0.002 0.000 0.318 45 F C 1.532 177.490 175.800 0.263 0.000 1.065 45 F CA -0.917 57.231 58.000 0.247 0.000 0.929 45 F CB 1.980 41.130 39.000 0.250 0.000 1.237 45 F HN 0.389 nan 8.300 nan 0.000 0.468 46 K N 0.787 121.405 120.400 0.364 0.000 2.228 46 K HA 0.075 4.394 4.320 -0.001 0.000 0.202 46 K C 0.004 176.768 176.600 0.273 0.000 1.051 46 K CA 1.066 57.510 56.287 0.262 0.000 0.960 46 K CB 0.151 32.744 32.500 0.156 0.000 0.743 46 K HN 0.637 nan 8.250 nan 0.000 0.458 47 S N -2.323 113.454 115.700 0.128 0.000 2.651 47 S HA 0.675 5.144 4.470 -0.001 0.000 0.279 47 S C 0.616 174.845 174.600 -0.617 0.000 1.148 47 S CA -0.582 57.463 58.200 -0.257 0.000 0.837 47 S CB 1.331 64.442 63.200 -0.149 0.000 1.138 47 S HN 0.029 nan 8.310 nan 0.000 0.478 48 A N 0.328 122.504 122.820 -1.073 0.000 1.968 48 A HA 0.048 4.367 4.320 -0.001 0.000 0.217 48 A C 1.929 179.298 177.584 -0.359 0.000 1.169 48 A CA 1.787 53.361 52.037 -0.771 0.000 0.638 48 A CB -1.050 17.593 19.000 -0.595 0.000 0.812 48 A HN 0.905 nan 8.150 nan 0.000 0.446 49 E N 0.816 120.842 120.200 -0.289 0.000 2.051 49 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 49 E C 1.370 177.864 176.600 -0.177 0.000 0.991 49 E CA 1.747 58.039 56.400 -0.180 0.000 0.799 49 E CB -0.299 29.328 29.700 -0.122 0.000 0.748 49 E HN 0.503 nan 8.360 nan 0.000 0.449 50 D N -0.543 119.763 120.400 -0.157 0.000 2.104 50 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 50 D C 2.070 178.129 176.300 -0.401 0.000 0.994 50 D CA 1.409 55.335 54.000 -0.124 0.000 0.830 50 D CB -0.821 40.025 40.800 0.077 0.000 0.959 50 D HN 0.324 nan 8.370 nan 0.000 0.452 51 c N 0.361 118.582 118.600 -0.632 0.000 2.413 51 c HA -0.139 4.430 4.570 -0.001 0.000 0.276 51 c C 2.521 176.252 174.090 -0.599 0.000 1.236 51 c CA 0.678 56.326 56.329 -1.136 0.000 1.735 51 c CB -0.884 41.331 42.510 -0.492 0.000 2.031 51 c HN 0.268 nan 8.230 nan 0.000 0.474 52 M N 0.100 119.500 119.600 -0.334 0.000 2.254 52 M HA -0.015 4.465 4.480 -0.001 0.000 0.265 52 M C 2.307 178.469 176.300 -0.229 0.000 1.066 52 M CA 1.353 56.520 55.300 -0.223 0.000 1.123 52 M CB -1.175 31.346 32.600 -0.131 0.000 1.388 52 M HN 0.476 nan 8.290 nan 0.000 0.425 53 R N -0.778 119.597 120.500 -0.208 0.000 2.092 53 R HA -0.070 4.269 4.340 -0.001 0.000 0.231 53 R C 2.106 178.311 176.300 -0.157 0.000 1.119 53 R CA 1.687 57.697 56.100 -0.149 0.000 0.970 53 R CB -0.451 29.787 30.300 -0.102 0.000 0.864 53 R HN 0.357 nan 8.270 nan 0.000 0.440 54 T N -0.550 113.883 114.554 -0.202 0.000 2.809 54 T HA -0.065 4.285 4.350 -0.001 0.000 0.260 54 T C 1.827 176.406 174.700 -0.203 0.000 1.039 54 T CA 0.903 62.929 62.100 -0.124 0.000 1.141 54 T CB 0.017 68.925 68.868 0.066 0.000 0.869 54 T HN 0.308 nan 8.240 nan 0.000 0.437 55 c N 1.037 119.423 118.600 -0.357 0.000 3.188 55 c HA 0.474 5.044 4.570 -0.001 0.000 0.315 55 c C 1.738 175.279 174.090 -0.915 0.000 1.285 55 c CA -1.313 54.676 56.329 -0.567 0.000 1.729 55 c CB -0.862 41.325 42.510 -0.539 0.000 2.257 55 c HN 0.616 nan 8.230 nan 0.000 0.645 56 G N 0.076 108.492 108.800 -0.640 0.000 2.224 56 G HA2 0.354 4.313 3.960 -0.001 0.000 0.239 56 G HA3 0.354 4.313 3.960 -0.001 0.000 0.239 56 G C 1.140 175.851 174.900 -0.315 0.000 1.240 56 G CA 0.959 45.794 45.100 -0.441 0.000 0.896 56 G HN 1.193 nan 8.290 nan 0.000 0.496 57 G N 0.691 109.406 108.800 -0.142 0.000 2.176 57 G HA2 0.118 4.077 3.960 -0.001 0.000 0.253 57 G HA3 0.118 4.077 3.960 -0.001 0.000 0.253 57 G C 0.859 175.738 174.900 -0.035 0.000 0.979 57 G CA 0.889 45.965 45.100 -0.040 0.000 0.641 57 G HN 1.934 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.741 122.820 -0.132 0.000 2.254 58 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 58 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 58 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486