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 3otj_1_I DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA 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 4.217 4.340 -0.205 0.000 0.208 1 R C 0.000 176.161 176.300 -0.231 0.000 0.893 1 R CA 0.000 55.969 56.100 -0.219 0.000 0.921 1 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 2 P HA 0.047 4.358 4.420 -0.182 0.000 0.270 2 P C 0.063 177.153 177.300 -0.350 0.000 1.227 2 P CA -0.089 62.797 63.100 -0.357 0.000 0.788 2 P CB 0.413 31.730 31.700 -0.637 0.000 0.926 3 D N 0.214 120.514 120.400 -0.166 0.000 2.144 3 D HA -0.181 4.420 4.640 -0.064 0.000 0.200 3 D C 1.629 177.906 176.300 -0.039 0.000 0.978 3 D CA 1.294 55.256 54.000 -0.064 0.000 0.833 3 D CB -0.039 40.773 40.800 0.020 0.000 0.961 3 D HN 0.208 nan 8.370 nan 0.000 0.470 4 F N 1.512 121.482 119.950 0.033 0.000 2.333 4 F HA -0.138 4.405 4.527 0.027 0.000 0.300 4 F C 1.096 176.951 175.800 0.092 0.000 1.083 4 F CA -0.598 57.427 58.000 0.041 0.000 1.395 4 F CB -1.061 37.954 39.000 0.024 0.000 1.056 4 F HN -0.599 nan 8.300 nan 0.000 0.529 5 c N 1.047 119.411 118.600 -0.394 0.000 2.437 5 c HA 0.010 4.657 4.570 0.127 0.000 0.283 5 c C 0.685 174.868 174.090 0.154 0.000 1.424 5 c CA -1.430 54.834 56.329 -0.108 0.000 1.782 5 c CB -1.418 40.873 42.510 -0.365 0.000 1.833 5 c HN -0.135 nan 8.230 nan 0.000 0.532 6 L N -0.512 120.763 121.223 0.087 0.000 2.607 6 L HA 0.222 4.673 4.340 0.185 0.000 0.228 6 L C 0.239 177.179 176.870 0.116 0.000 1.123 6 L CA -0.202 54.712 54.840 0.124 0.000 0.890 6 L CB -0.233 41.865 42.059 0.066 0.000 1.103 6 L HN -0.244 nan 8.230 nan 0.000 0.468 7 E N 1.775 122.049 120.200 0.123 0.000 2.366 7 E HA 0.249 4.633 4.350 0.055 0.000 0.266 7 E C -1.986 174.648 176.600 0.057 0.000 1.051 7 E CA -2.313 54.135 56.400 0.081 0.000 0.884 7 E CB 0.177 29.923 29.700 0.078 0.000 1.006 7 E HN -0.271 nan 8.360 nan 0.000 0.417 8 P HA 0.199 4.550 4.420 -0.116 0.000 0.272 8 P C -2.195 174.941 177.300 -0.272 0.000 1.230 8 P CA -1.478 61.547 63.100 -0.125 0.000 0.788 8 P CB -0.180 31.462 31.700 -0.096 0.000 0.949 9 P HA -0.044 3.882 4.420 -0.822 0.000 0.271 9 P C -0.748 176.296 177.300 -0.426 0.000 1.216 9 P CA 0.324 62.843 63.100 -0.968 0.000 0.776 9 P CB 0.400 30.888 31.700 -2.020 0.000 0.881 10 Y N 4.039 124.130 120.300 -0.349 0.000 2.345 10 Y HA 0.197 4.715 4.550 -0.054 0.000 0.331 10 Y C 0.556 176.608 175.900 0.253 0.000 0.959 10 Y CA -0.920 57.162 58.100 -0.030 0.000 1.204 10 Y CB 1.058 39.516 38.460 -0.003 0.000 1.135 10 Y HN -0.274 nan 8.280 nan 0.000 0.477 11 T N 7.052 121.529 114.554 -0.127 0.000 2.812 11 T HA -0.006 4.543 4.350 0.332 0.000 0.264 11 T C 0.741 175.278 174.700 -0.272 0.000 1.042 11 T CA 0.160 62.253 62.100 -0.011 0.000 1.140 11 T CB 0.336 69.179 68.868 -0.043 0.000 0.870 11 T HN 0.275 nan 8.240 nan 0.000 0.445 12 G N 0.369 108.670 108.800 -0.832 0.000 2.756 12 G HA2 -0.106 3.261 3.960 -0.988 0.000 0.678 12 G HA3 -0.106 3.659 3.960 -0.326 0.000 0.678 12 G C -2.012 172.715 174.900 -0.288 0.000 1.349 12 G CA -0.912 43.800 45.100 -0.646 0.000 0.847 12 G HN -0.638 nan 8.290 nan 0.000 0.548 13 P HA 0.067 4.434 4.420 -0.088 0.000 0.227 13 P C 0.342 177.584 177.300 -0.096 0.000 1.161 13 P CA -0.061 62.987 63.100 -0.085 0.000 0.788 13 P CB 0.464 32.151 31.700 -0.022 0.000 0.822 14 c N 1.786 120.309 118.600 -0.128 0.000 2.657 14 c HA 0.166 4.677 4.570 -0.099 0.000 0.404 14 c C 1.720 175.716 174.090 -0.157 0.000 1.291 14 c CA -0.554 55.691 56.329 -0.140 0.000 2.218 14 c CB 0.430 42.837 42.510 -0.170 0.000 2.687 14 c HN -0.151 nan 8.230 nan 0.000 0.634 15 K N 2.358 122.683 120.400 -0.125 0.000 2.681 15 K HA 0.140 4.392 4.320 -0.114 0.000 0.211 15 K C 0.234 176.767 176.600 -0.111 0.000 1.075 15 K CA -0.237 55.985 56.287 -0.109 0.000 1.141 15 K CB -0.325 32.130 32.500 -0.075 0.000 0.896 15 K HN 0.286 nan 8.250 nan 0.000 0.470 16 A N 1.760 124.489 122.820 -0.151 0.000 2.246 16 A HA 0.231 4.490 4.320 -0.101 0.000 0.291 16 A C 0.162 177.666 177.584 -0.134 0.000 1.103 16 A CA -0.503 51.452 52.037 -0.137 0.000 0.844 16 A CB 0.794 19.695 19.000 -0.165 0.000 1.136 16 A HN 0.098 nan 8.150 nan 0.000 0.500 17 R N 1.253 121.690 120.500 -0.104 0.000 2.585 17 R HA 0.335 4.612 4.340 -0.104 0.000 0.278 17 R C -0.953 175.297 176.300 -0.083 0.000 1.663 17 R CA 0.203 56.248 56.100 -0.091 0.000 1.592 17 R CB -0.729 29.533 30.300 -0.064 0.000 1.200 17 R HN 0.195 nan 8.270 nan 0.000 0.611 18 I N 4.941 125.452 120.570 -0.099 0.000 2.336 18 I HA 0.353 4.496 4.170 -0.045 0.000 0.292 18 I C 0.597 176.652 176.117 -0.102 0.000 0.991 18 I CA -0.557 60.706 61.300 -0.061 0.000 1.227 18 I CB 1.543 39.540 38.000 -0.004 0.000 1.366 18 I HN 0.139 nan 8.210 nan 0.000 0.466 19 I N 7.806 128.318 120.570 -0.097 0.000 2.352 19 I HA 0.302 4.327 4.170 -0.241 0.000 0.290 19 I C 0.719 176.733 176.117 -0.172 0.000 1.036 19 I CA -0.738 60.462 61.300 -0.167 0.000 1.336 19 I CB 0.092 38.020 38.000 -0.119 0.000 1.407 19 I HN 0.057 nan 8.210 nan 0.000 0.497 20 R N 5.605 125.900 120.500 -0.342 0.000 2.930 20 R HA 0.359 4.735 4.340 0.060 0.000 0.257 20 R C 0.279 176.549 176.300 -0.050 0.000 1.107 20 R CA -1.812 54.186 56.100 -0.171 0.000 0.999 20 R CB 1.259 31.378 30.300 -0.301 0.000 1.209 20 R HN -0.092 nan 8.270 nan 0.000 0.486 21 Y N 0.032 120.558 120.300 0.377 0.000 2.446 21 Y HA 0.587 5.433 4.550 0.494 0.000 0.338 21 Y C 0.933 177.309 175.900 0.793 0.000 1.055 21 Y CA -1.204 57.203 58.100 0.512 0.000 1.101 21 Y CB 0.982 39.631 38.460 0.315 0.000 1.221 21 Y HN -0.048 nan 8.280 nan 0.000 0.460 22 F N 1.002 121.308 119.950 0.593 0.000 2.613 22 F HA 0.456 5.367 4.527 0.639 0.000 0.310 22 F C -1.270 174.737 175.800 0.345 0.000 1.085 22 F CA -1.526 56.734 58.000 0.434 0.000 0.945 22 F CB 1.089 40.104 39.000 0.026 0.000 1.298 22 F HN 0.097 nan 8.300 nan 0.000 0.455 23 Y N 4.618 125.034 120.300 0.193 0.000 2.336 23 Y HA 0.008 4.456 4.550 -0.170 0.000 0.335 23 Y C -0.484 175.378 175.900 -0.064 0.000 1.046 23 Y CA -0.508 57.571 58.100 -0.035 0.000 1.198 23 Y CB 0.853 39.337 38.460 0.040 0.000 1.182 23 Y HN -0.066 nan 8.280 nan 0.000 0.502 24 N N 6.697 124.911 118.700 -0.811 0.000 2.546 24 N HA 0.157 4.864 4.740 -0.056 0.000 0.238 24 N C 0.765 175.896 175.510 -0.632 0.000 0.984 24 N CA -0.378 52.389 53.050 -0.471 0.000 0.935 24 N CB 0.206 38.434 38.487 -0.431 0.000 1.122 24 N HN 0.208 nan 8.380 nan 0.000 0.510 25 A N 5.354 127.979 122.820 -0.325 0.000 1.972 25 A HA -0.210 3.980 4.320 -0.217 0.000 0.219 25 A C 1.470 178.995 177.584 -0.099 0.000 1.169 25 A CA 0.756 52.714 52.037 -0.133 0.000 0.635 25 A CB 0.149 19.231 19.000 0.137 0.000 0.810 25 A HN 0.197 nan 8.150 nan 0.000 0.446 26 K N -0.219 120.135 120.400 -0.077 0.000 2.057 26 K HA -0.139 4.169 4.320 -0.021 0.000 0.207 26 K C 1.732 178.289 176.600 -0.072 0.000 1.049 26 K CA 0.399 56.659 56.287 -0.045 0.000 0.931 26 K CB 0.033 32.523 32.500 -0.016 0.000 0.714 26 K HN 0.186 nan 8.250 nan 0.000 0.440 27 A N -0.290 122.453 122.820 -0.128 0.000 2.195 27 A HA 0.227 4.500 4.320 -0.078 0.000 0.210 27 A C 1.177 178.670 177.584 -0.150 0.000 1.165 27 A CA 0.743 52.705 52.037 -0.124 0.000 0.806 27 A CB 0.020 18.943 19.000 -0.128 0.000 0.847 27 A HN 0.484 nan 8.150 nan 0.000 0.482 28 G N -0.401 108.260 108.800 -0.232 0.000 2.198 28 G HA2 -0.155 3.707 3.960 -0.162 0.000 0.257 28 G HA3 -0.155 3.768 3.960 -0.061 0.000 0.257 28 G C -0.006 174.780 174.900 -0.190 0.000 1.042 28 G CA 0.745 45.740 45.100 -0.175 0.000 0.791 28 G HN 1.666 nan 8.290 nan 0.000 0.502 29 L N -2.296 118.695 121.223 -0.387 0.000 2.720 29 L HA 0.375 4.671 4.340 -0.073 0.000 0.261 29 L C -0.528 176.141 176.870 -0.335 0.000 1.046 29 L CA -0.877 53.826 54.840 -0.228 0.000 0.886 29 L CB 0.645 42.631 42.059 -0.122 0.000 1.493 29 L HN -0.595 nan 8.230 nan 0.000 0.407 30 c N 2.341 120.863 118.600 -0.130 0.000 2.435 30 c HA 0.540 4.972 4.570 -0.229 0.000 0.375 30 c C 0.428 174.473 174.090 -0.075 0.000 1.281 30 c CA -0.740 55.532 56.329 -0.095 0.000 1.963 30 c CB -0.867 41.673 42.510 0.050 0.000 2.490 30 c HN 0.042 nan 8.230 nan 0.000 0.557 31 Q N 1.347 120.975 119.800 -0.287 0.000 2.416 31 Q HA 0.364 4.675 4.340 -0.049 0.000 0.279 31 Q C 0.190 176.168 176.000 -0.038 0.000 1.101 31 Q CA -0.505 55.171 55.803 -0.211 0.000 0.830 31 Q CB 1.950 30.459 28.738 -0.382 0.000 1.402 31 Q HN 0.423 nan 8.270 nan 0.000 0.445 32 T N 0.170 114.722 114.554 -0.003 0.000 2.918 32 T HA 0.629 4.871 4.350 -0.180 0.000 0.283 32 T C 0.086 175.009 174.700 0.372 0.000 1.001 32 T CA -0.684 61.397 62.100 -0.031 0.000 1.041 32 T CB 0.630 69.356 68.868 -0.236 0.000 1.028 32 T HN -0.038 nan 8.240 nan 0.000 0.511 33 F N 0.286 120.292 119.950 0.093 0.000 2.741 33 F HA 0.367 4.936 4.527 0.069 0.000 0.313 33 F C -2.014 173.812 175.800 0.043 0.000 1.153 33 F CA -1.394 56.657 58.000 0.086 0.000 0.931 33 F CB 0.638 39.667 39.000 0.049 0.000 1.335 33 F HN -0.238 nan 8.300 nan 0.000 0.460 34 V N 3.123 123.005 119.914 -0.054 0.000 2.383 34 V HA 0.123 4.088 4.120 -0.258 0.000 0.275 34 V C -0.239 175.748 176.094 -0.177 0.000 1.036 34 V CA -0.719 61.477 62.300 -0.174 0.000 0.889 34 V CB 0.395 32.192 31.823 -0.044 0.000 0.985 34 V HN -0.060 nan 8.190 nan 0.000 0.459 35 Y N 6.557 126.582 120.300 -0.458 0.000 2.341 35 Y HA 0.354 4.845 4.550 -0.098 0.000 0.337 35 Y C 1.066 176.878 175.900 -0.148 0.000 1.014 35 Y CA -2.022 55.914 58.100 -0.273 0.000 1.111 35 Y CB 1.404 39.661 38.460 -0.338 0.000 1.194 35 Y HN 0.101 nan 8.280 nan 0.000 0.462 36 G N 3.180 111.674 108.800 -0.511 0.000 2.744 36 G HA2 -0.122 3.645 3.960 -0.323 0.000 0.211 36 G HA3 -0.122 3.622 3.960 -0.360 0.000 0.211 36 G C 0.694 175.195 174.900 -0.665 0.000 1.143 36 G CA -0.225 44.584 45.100 -0.486 0.000 0.788 36 G HN 0.812 nan 8.290 nan 0.000 0.534 37 G N -1.762 106.217 108.800 -1.370 0.000 2.218 37 G HA2 -0.174 3.360 3.960 -0.710 0.000 0.216 37 G HA3 -0.174 3.520 3.960 -0.444 0.000 0.216 37 G C 0.371 174.996 174.900 -0.458 0.000 0.994 37 G CA 0.380 44.984 45.100 -0.826 0.000 0.637 37 G HN 1.540 nan 8.290 nan 0.000 0.505 38 c N -0.237 118.123 118.600 -0.400 0.000 3.173 38 c HA 0.509 5.156 4.570 0.129 0.000 0.310 38 c C 0.324 174.545 174.090 0.218 0.000 1.306 38 c CA -1.533 54.807 56.329 0.019 0.000 1.426 38 c CB 1.067 43.569 42.510 -0.014 0.000 1.800 38 c HN -0.373 nan 8.230 nan 0.000 0.470 39 R N -0.057 120.587 120.500 0.240 0.000 3.525 39 R HA -0.227 4.216 4.340 0.172 0.000 0.276 39 R C -0.600 175.923 176.300 0.371 0.000 1.116 39 R CA -0.206 56.052 56.100 0.262 0.000 0.745 39 R CB -0.973 29.486 30.300 0.265 0.000 1.185 39 R HN 0.364 nan 8.270 nan 0.000 0.454 40 A N 1.235 124.262 122.820 0.345 0.000 2.520 40 A HA -0.073 4.425 4.320 0.297 0.000 0.235 40 A C 0.607 178.223 177.584 0.053 0.000 1.065 40 A CA -0.075 52.056 52.037 0.156 0.000 0.764 40 A CB 0.506 19.386 19.000 -0.199 0.000 1.002 40 A HN -0.026 nan 8.150 nan 0.000 0.502 41 K N 0.459 120.877 120.400 0.030 0.000 2.240 41 K HA 0.341 4.592 4.320 -0.116 0.000 0.237 41 K C 1.005 177.508 176.600 -0.162 0.000 1.027 41 K CA -0.789 55.447 56.287 -0.086 0.000 0.937 41 K CB 0.846 33.287 32.500 -0.097 0.000 1.171 41 K HN 0.662 nan 8.250 nan 0.000 0.479 42 R N 0.660 121.020 120.500 -0.233 0.000 2.148 42 R HA -0.114 3.962 4.340 -0.439 0.000 0.223 42 R C 0.459 176.582 176.300 -0.294 0.000 1.088 42 R CA 0.296 56.138 56.100 -0.429 0.000 0.985 42 R CB 0.215 29.947 30.300 -0.946 0.000 0.880 42 R HN 0.094 nan 8.270 nan 0.000 0.451 43 N N 2.213 120.934 118.700 0.036 0.000 3.178 43 N HA -0.013 4.970 4.740 0.405 0.000 0.300 43 N C -1.063 174.491 175.510 0.073 0.000 1.242 43 N CA -0.492 52.698 53.050 0.233 0.000 1.192 43 N CB -0.455 38.253 38.487 0.369 0.000 1.463 43 N HN 0.032 nan 8.380 nan 0.000 0.539 44 N N 2.259 120.749 118.700 -0.350 0.000 2.616 44 N HA 0.079 5.058 4.740 0.398 0.000 0.281 44 N C -1.189 174.043 175.510 -0.463 0.000 1.145 44 N CA 0.181 53.174 53.050 -0.096 0.000 0.919 44 N CB 0.229 38.640 38.487 -0.128 0.000 1.509 44 N HN -0.301 nan 8.380 nan 0.000 0.537 45 F N 2.377 122.486 119.950 0.265 0.000 2.577 45 F HA 0.345 4.946 4.527 0.123 0.000 0.318 45 F C 0.910 176.842 175.800 0.220 0.000 1.065 45 F CA -0.980 57.137 58.000 0.195 0.000 0.929 45 F CB 2.068 41.182 39.000 0.191 0.000 1.237 45 F HN -0.177 nan 8.300 nan 0.000 0.468 46 K N 0.547 121.137 120.400 0.317 0.000 2.418 46 K HA 0.075 4.548 4.320 0.254 0.000 0.195 46 K C 0.172 176.919 176.600 0.246 0.000 1.035 46 K CA 0.191 56.626 56.287 0.247 0.000 1.003 46 K CB 0.220 32.808 32.500 0.146 0.000 0.793 46 K HN 0.121 nan 8.250 nan 0.000 0.494 47 S N -1.989 113.779 115.700 0.115 0.000 2.579 47 S HA 0.544 4.829 4.470 -0.309 0.000 0.272 47 S C 0.501 174.707 174.600 -0.656 0.000 1.141 47 S CA -0.594 57.451 58.200 -0.259 0.000 0.843 47 S CB 1.791 64.915 63.200 -0.127 0.000 1.122 47 S HN -0.033 nan 8.310 nan 0.000 0.468 48 A N 1.002 123.162 122.820 -1.099 0.000 1.933 48 A HA 0.011 3.836 4.320 -0.825 0.000 0.218 48 A C 1.761 179.121 177.584 -0.374 0.000 1.175 48 A CA 1.859 53.417 52.037 -0.799 0.000 0.628 48 A CB -1.130 17.535 19.000 -0.558 0.000 0.814 48 A HN 0.872 nan 8.150 nan 0.000 0.444 49 E N 0.661 120.694 120.200 -0.278 0.000 2.077 49 E HA -0.144 4.110 4.350 -0.160 0.000 0.193 49 E C 1.511 178.005 176.600 -0.176 0.000 0.989 49 E CA 1.412 57.706 56.400 -0.177 0.000 0.800 49 E CB -0.252 29.378 29.700 -0.117 0.000 0.746 49 E HN 0.560 nan 8.360 nan 0.000 0.452 50 D N -1.048 119.256 120.400 -0.161 0.000 2.117 50 D HA -0.199 4.396 4.640 -0.076 0.000 0.198 50 D C 1.381 177.424 176.300 -0.428 0.000 0.982 50 D CA 0.469 54.396 54.000 -0.121 0.000 0.828 50 D CB -0.184 40.672 40.800 0.092 0.000 0.967 50 D HN 0.266 nan 8.370 nan 0.000 0.464 51 c N 0.140 118.343 118.600 -0.661 0.000 2.432 51 c HA -0.224 2.640 4.570 -2.842 0.000 0.277 51 c C 2.139 175.862 174.090 -0.612 0.000 1.249 51 c CA 0.558 56.172 56.329 -1.192 0.000 1.725 51 c CB -0.782 41.397 42.510 -0.551 0.000 2.028 51 c HN 0.221 nan 8.230 nan 0.000 0.477 52 M N 1.480 120.883 119.600 -0.328 0.000 2.159 52 M HA -0.073 4.319 4.480 -0.146 0.000 0.263 52 M C 2.889 179.067 176.300 -0.203 0.000 1.063 52 M CA 0.745 55.928 55.300 -0.195 0.000 1.110 52 M CB -1.799 30.726 32.600 -0.124 0.000 1.374 52 M HN 0.140 nan 8.290 nan 0.000 0.411 53 R N 0.299 120.681 120.500 -0.197 0.000 2.075 53 R HA -0.143 4.131 4.340 -0.109 0.000 0.232 53 R C 1.747 177.969 176.300 -0.131 0.000 1.126 53 R CA 1.587 57.607 56.100 -0.134 0.000 0.963 53 R CB 0.074 30.320 30.300 -0.091 0.000 0.858 53 R HN 0.319 nan 8.270 nan 0.000 0.435 54 T N -0.620 113.831 114.554 -0.172 0.000 2.894 54 T HA -0.048 4.302 4.350 0.001 0.000 0.258 54 T C 1.238 175.843 174.700 -0.159 0.000 1.043 54 T CA 1.229 63.289 62.100 -0.066 0.000 1.141 54 T CB 0.273 69.223 68.868 0.137 0.000 0.873 54 T HN 0.125 nan 8.240 nan 0.000 0.449 55 c N 0.674 119.080 118.600 -0.324 0.000 3.228 55 c HA 0.364 4.642 4.570 -0.487 0.000 0.290 55 c C 1.137 174.758 174.090 -0.782 0.000 1.301 55 c CA -1.796 54.203 56.329 -0.550 0.000 1.703 55 c CB -0.653 41.513 42.510 -0.574 0.000 2.141 55 c HN -0.202 nan 8.230 nan 0.000 0.656 56 G N 0.307 108.839 108.800 -0.447 0.000 2.178 56 G HA2 -0.128 3.726 3.960 -0.176 0.000 0.244 56 G HA3 -0.128 3.735 3.960 -0.162 0.000 0.244 56 G C 0.787 175.538 174.900 -0.248 0.000 1.213 56 G CA 0.262 45.197 45.100 -0.276 0.000 0.912 56 G HN 0.169 nan 8.290 nan 0.000 0.474 57 G N 0.894 109.607 108.800 -0.145 0.000 2.175 57 G HA2 0.131 4.092 3.960 0.003 0.000 0.244 57 G HA3 0.131 4.037 3.960 -0.089 0.000 0.244 57 G C 0.854 175.694 174.900 -0.101 0.000 0.982 57 G CA 0.761 45.815 45.100 -0.077 0.000 0.641 57 G HN 1.903 nan 8.290 nan 0.000 0.527 58 A N 0.000 122.659 122.820 -0.268 0.000 2.254 58 A HA 0.000 4.230 4.320 -0.150 0.000 0.244 58 A CA 0.000 51.925 52.037 -0.187 0.000 0.836 58 A CB 0.000 18.767 19.000 -0.388 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486