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 1t7c_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcEARIIR 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 -0.239 0.000 0.893 1 R CA 0.000 55.982 56.100 -0.196 0.000 0.921 1 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 2 P HA 0.141 nan 4.420 nan 0.000 0.266 2 P C 0.197 177.213 177.300 -0.474 0.000 1.195 2 P CA -0.148 62.654 63.100 -0.497 0.000 0.768 2 P CB 0.585 31.682 31.700 -1.006 0.000 0.838 3 D N 0.859 121.112 120.400 -0.245 0.000 2.219 3 D HA -0.112 4.530 4.640 0.004 0.000 0.205 3 D C 1.530 177.803 176.300 -0.047 0.000 0.970 3 D CA 0.944 54.880 54.000 -0.108 0.000 0.851 3 D CB -0.396 40.392 40.800 -0.020 0.000 0.943 3 D HN 0.492 nan 8.370 nan 0.000 0.488 4 F N -0.029 119.947 119.950 0.043 0.000 2.408 4 F HA -0.087 4.441 4.527 0.002 0.000 0.300 4 F C 1.951 177.813 175.800 0.103 0.000 1.090 4 F CA -0.146 57.883 58.000 0.049 0.000 1.427 4 F CB -1.454 37.562 39.000 0.027 0.000 1.070 4 F HN -0.071 nan 8.300 nan 0.000 0.549 5 c N 1.265 119.835 118.600 -0.049 0.000 2.432 5 c HA 0.017 4.589 4.570 0.004 0.000 0.282 5 c C 2.610 176.865 174.090 0.276 0.000 1.388 5 c CA 0.510 56.933 56.329 0.157 0.000 1.777 5 c CB -1.524 40.914 42.510 -0.119 0.000 1.882 5 c HN 0.589 nan 8.230 nan 0.000 0.520 6 L N 0.065 121.387 121.223 0.165 0.000 2.592 6 L HA 0.119 4.461 4.340 0.004 0.000 0.227 6 L C 0.689 177.642 176.870 0.137 0.000 1.127 6 L CA 0.461 55.393 54.840 0.154 0.000 0.884 6 L CB -0.404 41.707 42.059 0.087 0.000 1.065 6 L HN 0.292 nan 8.230 nan 0.000 0.457 7 E N 2.113 122.405 120.200 0.154 0.000 2.331 7 E HA 0.236 4.588 4.350 0.004 0.000 0.272 7 E C -2.069 174.573 176.600 0.071 0.000 1.036 7 E CA -2.015 54.443 56.400 0.098 0.000 0.864 7 E CB 0.594 30.347 29.700 0.088 0.000 1.035 7 E HN -0.025 nan 8.360 nan 0.000 0.408 8 P HA 0.122 nan 4.420 nan 0.000 0.270 8 P C -2.398 174.735 177.300 -0.278 0.000 1.223 8 P CA -1.127 61.901 63.100 -0.119 0.000 0.785 8 P CB -0.440 31.202 31.700 -0.096 0.000 0.923 9 P HA 0.015 nan 4.420 nan 0.000 0.268 9 P C -1.191 175.831 177.300 -0.463 0.000 1.205 9 P CA 0.396 62.872 63.100 -1.041 0.000 0.771 9 P CB 0.175 30.650 31.700 -2.041 0.000 0.858 10 Y N 1.693 121.760 120.300 -0.388 0.000 2.338 10 Y HA 0.240 4.791 4.550 0.002 0.000 0.328 10 Y C 1.255 177.300 175.900 0.242 0.000 0.965 10 Y CA -0.119 57.951 58.100 -0.050 0.000 1.208 10 Y CB 1.170 39.618 38.460 -0.020 0.000 1.132 10 Y HN 0.271 nan 8.280 nan 0.000 0.469 11 T N 3.821 118.283 114.554 -0.154 0.000 2.812 11 T HA 0.263 4.615 4.350 0.004 0.000 0.264 11 T C 0.734 175.253 174.700 -0.301 0.000 1.042 11 T CA 1.455 63.533 62.100 -0.038 0.000 1.140 11 T CB -0.734 68.092 68.868 -0.071 0.000 0.870 11 T HN 1.169 nan 8.240 nan 0.000 0.445 12 G N 1.336 109.597 108.800 -0.899 0.000 2.710 12 G HA2 -0.109 3.854 3.960 0.004 0.000 0.668 12 G HA3 -0.109 3.854 3.960 0.004 0.000 0.668 12 G C -2.072 172.650 174.900 -0.297 0.000 1.320 12 G CA -0.272 44.428 45.100 -0.667 0.000 0.860 12 G HN 0.160 nan 8.290 nan 0.000 0.538 13 P HA 0.175 nan 4.420 nan 0.000 0.235 13 P C 1.067 178.310 177.300 -0.096 0.000 1.177 13 P CA 0.660 63.710 63.100 -0.083 0.000 0.785 13 P CB 0.114 31.804 31.700 -0.017 0.000 0.885 14 c N 1.061 119.585 118.600 -0.128 0.000 2.656 14 c HA 0.134 4.706 4.570 0.004 0.000 0.391 14 c C 1.556 175.552 174.090 -0.156 0.000 1.300 14 c CA -0.032 56.214 56.329 -0.139 0.000 2.302 14 c CB -0.390 42.016 42.510 -0.173 0.000 2.655 14 c HN 0.285 nan 8.230 nan 0.000 0.656 15 E N 0.453 120.577 120.200 -0.128 0.000 2.499 15 E HA 0.329 4.681 4.350 0.004 0.000 0.207 15 E C 0.299 176.829 176.600 -0.118 0.000 1.034 15 E CA -0.216 56.116 56.400 -0.113 0.000 1.098 15 E CB 0.276 29.929 29.700 -0.079 0.000 1.148 15 E HN 0.720 nan 8.360 nan 0.000 0.447 16 A N 1.317 124.041 122.820 -0.159 0.000 2.246 16 A HA 0.530 4.852 4.320 0.004 0.000 0.291 16 A C 0.158 177.656 177.584 -0.144 0.000 1.103 16 A CA -0.489 51.461 52.037 -0.145 0.000 0.844 16 A CB 0.659 19.556 19.000 -0.171 0.000 1.136 16 A HN 0.245 nan 8.150 nan 0.000 0.500 17 R N 0.662 121.094 120.500 -0.113 0.000 2.564 17 R HA 0.460 4.802 4.340 0.004 0.000 0.282 17 R C -1.694 174.550 176.300 -0.094 0.000 1.573 17 R CA -0.103 55.938 56.100 -0.098 0.000 1.588 17 R CB -0.079 30.180 30.300 -0.069 0.000 1.154 17 R HN 0.664 nan 8.270 nan 0.000 0.606 18 I N 4.277 124.778 120.570 -0.114 0.000 2.321 18 I HA 0.284 4.456 4.170 0.004 0.000 0.291 18 I C 0.414 176.460 176.117 -0.119 0.000 0.998 18 I CA -0.779 60.474 61.300 -0.077 0.000 1.227 18 I CB 1.780 39.765 38.000 -0.026 0.000 1.368 18 I HN 0.335 nan 8.210 nan 0.000 0.466 19 I N 7.081 127.583 120.570 -0.112 0.000 2.517 19 I HA 0.191 4.363 4.170 0.004 0.000 0.285 19 I C 0.359 176.346 176.117 -0.215 0.000 1.106 19 I CA 0.042 61.230 61.300 -0.187 0.000 1.402 19 I CB -0.033 37.886 38.000 -0.134 0.000 1.399 19 I HN 0.505 nan 8.210 nan 0.000 0.535 20 R N 5.062 125.313 120.500 -0.415 0.000 2.855 20 R HA 0.551 4.893 4.340 0.004 0.000 0.266 20 R C -1.446 174.766 176.300 -0.147 0.000 1.034 20 R CA -1.127 54.815 56.100 -0.263 0.000 0.944 20 R CB 1.804 31.855 30.300 -0.416 0.000 1.219 20 R HN 0.306 nan 8.270 nan 0.000 0.474 21 Y N 0.562 121.086 120.300 0.373 0.000 2.446 21 Y HA 0.540 5.092 4.550 0.004 0.000 0.338 21 Y C 0.097 176.481 175.900 0.808 0.000 1.055 21 Y CA -0.796 57.623 58.100 0.531 0.000 1.101 21 Y CB 1.383 40.035 38.460 0.319 0.000 1.221 21 Y HN 0.476 nan 8.280 nan 0.000 0.460 22 F N 0.269 120.580 119.950 0.602 0.000 2.599 22 F HA 0.573 5.101 4.527 0.001 0.000 0.311 22 F C -1.818 174.197 175.800 0.357 0.000 1.076 22 F CA -2.010 56.251 58.000 0.435 0.000 0.937 22 F CB 0.822 39.833 39.000 0.018 0.000 1.282 22 F HN 0.401 nan 8.300 nan 0.000 0.460 23 Y N 3.222 123.630 120.300 0.180 0.000 2.336 23 Y HA 0.378 4.932 4.550 0.007 0.000 0.335 23 Y C -0.399 175.458 175.900 -0.072 0.000 1.046 23 Y CA -0.484 57.592 58.100 -0.041 0.000 1.198 23 Y CB 0.600 39.099 38.460 0.065 0.000 1.182 23 Y HN 0.783 nan 8.280 nan 0.000 0.502 24 N N 4.987 123.174 118.700 -0.854 0.000 2.609 24 N HA 0.247 4.989 4.740 0.004 0.000 0.234 24 N C 0.366 175.425 175.510 -0.752 0.000 1.001 24 N CA 0.382 53.108 53.050 -0.540 0.000 0.926 24 N CB 1.155 39.380 38.487 -0.437 0.000 1.130 24 N HN 0.883 nan 8.380 nan 0.000 0.510 25 A N 4.285 126.824 122.820 -0.469 0.000 1.978 25 A HA -0.171 4.151 4.320 0.004 0.000 0.220 25 A C 1.911 179.410 177.584 -0.142 0.000 1.170 25 A CA 1.405 53.303 52.037 -0.231 0.000 0.636 25 A CB -0.194 18.854 19.000 0.079 0.000 0.810 25 A HN 0.737 nan 8.150 nan 0.000 0.448 26 K N -0.516 119.818 120.400 -0.111 0.000 2.097 26 K HA -0.003 4.319 4.320 0.004 0.000 0.205 26 K C 2.034 178.585 176.600 -0.083 0.000 1.050 26 K CA 1.207 57.457 56.287 -0.062 0.000 0.938 26 K CB -0.216 32.266 32.500 -0.030 0.000 0.718 26 K HN 0.442 nan 8.250 nan 0.000 0.442 27 A N 0.134 122.867 122.820 -0.144 0.000 2.147 27 A HA 0.246 4.568 4.320 0.004 0.000 0.211 27 A C 1.494 178.996 177.584 -0.138 0.000 1.160 27 A CA 0.729 52.691 52.037 -0.126 0.000 0.781 27 A CB -0.028 18.892 19.000 -0.134 0.000 0.842 27 A HN 0.372 nan 8.150 nan 0.000 0.475 28 G N -1.225 107.441 108.800 -0.224 0.000 2.143 28 G HA2 -0.080 3.882 3.960 0.004 0.000 0.248 28 G HA3 -0.080 3.882 3.960 0.004 0.000 0.248 28 G C -0.103 174.758 174.900 -0.065 0.000 0.991 28 G CA 0.752 45.790 45.100 -0.104 0.000 0.689 28 G HN 1.542 nan 8.290 nan 0.000 0.522 29 L N -3.768 117.300 121.223 -0.260 0.000 2.491 29 L HA 0.892 5.234 4.340 0.004 0.000 0.254 29 L C 0.152 176.888 176.870 -0.223 0.000 1.048 29 L CA -2.039 52.735 54.840 -0.110 0.000 0.855 29 L CB 0.421 42.440 42.059 -0.067 0.000 1.466 29 L HN 0.116 nan 8.230 nan 0.000 0.409 30 c N 0.597 119.164 118.600 -0.055 0.000 2.452 30 c HA 0.733 5.305 4.570 0.004 0.000 0.379 30 c C 0.184 174.219 174.090 -0.090 0.000 1.275 30 c CA -0.107 56.180 56.329 -0.070 0.000 2.056 30 c CB 0.348 42.900 42.510 0.069 0.000 2.506 30 c HN 0.778 nan 8.230 nan 0.000 0.560 31 Q N 0.588 120.200 119.800 -0.314 0.000 2.416 31 Q HA 0.570 4.912 4.340 0.004 0.000 0.279 31 Q C -0.254 175.776 176.000 0.050 0.000 1.101 31 Q CA -0.515 55.184 55.803 -0.175 0.000 0.830 31 Q CB 1.997 30.544 28.738 -0.318 0.000 1.402 31 Q HN 0.809 nan 8.270 nan 0.000 0.445 32 T N -1.214 113.389 114.554 0.081 0.000 2.918 32 T HA 0.720 5.072 4.350 0.004 0.000 0.283 32 T C -0.459 174.473 174.700 0.387 0.000 1.001 32 T CA -0.493 61.610 62.100 0.004 0.000 1.041 32 T CB 0.419 69.161 68.868 -0.211 0.000 1.028 32 T HN 0.501 nan 8.240 nan 0.000 0.511 33 F N -1.083 118.917 119.950 0.082 0.000 2.741 33 F HA 0.697 5.227 4.527 0.005 0.000 0.313 33 F C -1.866 173.951 175.800 0.027 0.000 1.153 33 F CA -1.776 56.267 58.000 0.071 0.000 0.931 33 F CB 0.723 39.734 39.000 0.020 0.000 1.335 33 F HN 0.445 nan 8.300 nan 0.000 0.460 34 V N 2.944 122.838 119.914 -0.034 0.000 2.383 34 V HA 0.239 4.361 4.120 0.004 0.000 0.275 34 V C -1.034 174.964 176.094 -0.159 0.000 1.036 34 V CA -0.492 61.711 62.300 -0.161 0.000 0.889 34 V CB 0.619 32.413 31.823 -0.047 0.000 0.985 34 V HN 0.744 nan 8.190 nan 0.000 0.459 35 Y N 3.616 123.642 120.300 -0.456 0.000 2.330 35 Y HA 0.603 5.154 4.550 0.002 0.000 0.336 35 Y C 1.196 177.005 175.900 -0.152 0.000 1.036 35 Y CA -0.897 57.033 58.100 -0.284 0.000 1.125 35 Y CB 1.875 40.114 38.460 -0.368 0.000 1.194 35 Y HN 0.614 nan 8.280 nan 0.000 0.469 36 G N 2.253 110.734 108.800 -0.533 0.000 2.598 36 G HA2 0.242 4.204 3.960 0.004 0.000 0.215 36 G HA3 0.242 4.204 3.960 0.004 0.000 0.215 36 G C 1.051 175.526 174.900 -0.709 0.000 1.131 36 G CA 0.492 45.281 45.100 -0.518 0.000 0.785 36 G HN 1.669 nan 8.290 nan 0.000 0.539 37 G N -1.899 106.015 108.800 -1.477 0.000 2.231 37 G HA2 -0.162 3.800 3.960 0.004 0.000 0.206 37 G HA3 -0.162 3.800 3.960 0.004 0.000 0.206 37 G C 0.365 174.988 174.900 -0.462 0.000 0.996 37 G CA 0.375 44.954 45.100 -0.869 0.000 0.645 37 G HN 1.567 nan 8.290 nan 0.000 0.498 38 c N -2.013 116.359 118.600 -0.379 0.000 3.173 38 c HA 0.847 5.419 4.570 0.004 0.000 0.310 38 c C 0.808 175.045 174.090 0.245 0.000 1.306 38 c CA -0.142 56.217 56.329 0.050 0.000 1.426 38 c CB 1.476 43.983 42.510 -0.004 0.000 1.800 38 c HN 1.122 nan 8.230 nan 0.000 0.470 39 R N -0.063 120.591 120.500 0.256 0.000 3.531 39 R HA -0.121 4.222 4.340 0.004 0.000 0.280 39 R C 0.449 176.972 176.300 0.372 0.000 1.130 39 R CA 0.861 57.121 56.100 0.267 0.000 0.757 39 R CB -2.036 28.430 30.300 0.278 0.000 1.218 39 R HN 1.482 nan 8.270 nan 0.000 0.454 40 A N 1.393 124.406 122.820 0.321 0.000 2.540 40 A HA 0.183 4.506 4.320 0.004 0.000 0.239 40 A C 0.743 178.329 177.584 0.004 0.000 1.061 40 A CA 0.423 52.521 52.037 0.101 0.000 0.758 40 A CB 0.386 19.187 19.000 -0.331 0.000 0.991 40 A HN 0.284 nan 8.150 nan 0.000 0.502 41 K N 0.752 121.150 120.400 -0.003 0.000 2.179 41 K HA 0.275 4.597 4.320 0.004 0.000 0.238 41 K C 1.057 177.506 176.600 -0.253 0.000 1.033 41 K CA -0.673 55.530 56.287 -0.140 0.000 0.926 41 K CB 0.632 33.049 32.500 -0.137 0.000 1.151 41 K HN 0.680 nan 8.250 nan 0.000 0.492 42 R N 0.518 120.790 120.500 -0.379 0.000 2.148 42 R HA -0.070 4.273 4.340 0.004 0.000 0.223 42 R C 0.695 176.591 176.300 -0.673 0.000 1.088 42 R CA 0.618 56.278 56.100 -0.734 0.000 0.985 42 R CB -0.170 29.309 30.300 -1.368 0.000 0.880 42 R HN 0.363 nan 8.270 nan 0.000 0.451 43 N N 1.873 120.464 118.700 -0.181 0.000 3.303 43 N HA -0.037 4.705 4.740 0.004 0.000 0.304 43 N C -1.373 174.172 175.510 0.058 0.000 1.302 43 N CA 0.072 53.225 53.050 0.171 0.000 1.213 43 N CB -0.269 38.448 38.487 0.383 0.000 1.481 43 N HN 0.065 nan 8.380 nan 0.000 0.546 44 N N 2.052 120.543 118.700 -0.348 0.000 2.572 44 N HA 0.197 4.939 4.740 0.004 0.000 0.287 44 N C -1.855 173.399 175.510 -0.426 0.000 1.136 44 N CA -0.217 52.785 53.050 -0.079 0.000 0.900 44 N CB 0.276 38.675 38.487 -0.147 0.000 1.484 44 N HN -0.046 nan 8.380 nan 0.000 0.526 45 F N 1.328 121.431 119.950 0.255 0.000 2.577 45 F HA 0.499 5.027 4.527 0.002 0.000 0.318 45 F C 1.628 177.567 175.800 0.230 0.000 1.065 45 F CA -0.784 57.330 58.000 0.191 0.000 0.929 45 F CB 1.982 41.095 39.000 0.187 0.000 1.237 45 F HN 0.225 nan 8.300 nan 0.000 0.468 46 K N 0.147 120.744 120.400 0.329 0.000 2.400 46 K HA 0.129 4.451 4.320 0.004 0.000 0.194 46 K C -0.082 176.677 176.600 0.266 0.000 1.033 46 K CA 0.443 56.886 56.287 0.261 0.000 1.021 46 K CB 0.232 32.821 32.500 0.148 0.000 0.808 46 K HN 0.620 nan 8.250 nan 0.000 0.505 47 S N -1.912 113.868 115.700 0.132 0.000 2.556 47 S HA 0.536 5.008 4.470 0.004 0.000 0.271 47 S C 0.490 174.705 174.600 -0.643 0.000 1.135 47 S CA -0.637 57.411 58.200 -0.253 0.000 0.858 47 S CB 1.875 65.000 63.200 -0.125 0.000 1.114 47 S HN -0.022 nan 8.310 nan 0.000 0.468 48 A N 0.895 123.028 122.820 -1.145 0.000 1.930 48 A HA -0.026 4.296 4.320 0.004 0.000 0.217 48 A C 1.930 179.284 177.584 -0.384 0.000 1.175 48 A CA 1.729 53.270 52.037 -0.826 0.000 0.627 48 A CB -1.016 17.621 19.000 -0.606 0.000 0.815 48 A HN 0.978 nan 8.150 nan 0.000 0.443 49 E N -0.141 119.883 120.200 -0.293 0.000 2.051 49 E HA -0.243 4.109 4.350 0.004 0.000 0.192 49 E C 1.303 177.785 176.600 -0.197 0.000 0.991 49 E CA 1.408 57.693 56.400 -0.190 0.000 0.799 49 E CB -0.126 29.497 29.700 -0.128 0.000 0.748 49 E HN 0.521 nan 8.360 nan 0.000 0.449 50 D N 0.146 120.441 120.400 -0.175 0.000 2.123 50 D HA -0.182 4.460 4.640 0.004 0.000 0.196 50 D C 2.009 178.014 176.300 -0.492 0.000 0.992 50 D CA 1.101 55.017 54.000 -0.141 0.000 0.833 50 D CB -0.755 40.096 40.800 0.084 0.000 0.954 50 D HN 0.251 nan 8.370 nan 0.000 0.455 51 c N 0.295 118.445 118.600 -0.749 0.000 2.432 51 c HA -0.072 4.500 4.570 0.004 0.000 0.277 51 c C 2.768 176.460 174.090 -0.663 0.000 1.249 51 c CA 0.425 55.967 56.329 -1.312 0.000 1.725 51 c CB -1.226 40.947 42.510 -0.562 0.000 2.028 51 c HN 0.294 nan 8.230 nan 0.000 0.477 52 L N 0.157 121.164 121.223 -0.360 0.000 2.141 52 L HA -0.077 4.266 4.340 0.004 0.000 0.209 52 L C 2.965 179.696 176.870 -0.231 0.000 1.094 52 L CA 1.459 56.163 54.840 -0.227 0.000 0.763 52 L CB -0.625 41.350 42.059 -0.140 0.000 0.908 52 L HN 0.343 nan 8.230 nan 0.000 0.437 53 R N -1.046 119.322 120.500 -0.220 0.000 2.189 53 R HA -0.063 4.279 4.340 0.004 0.000 0.218 53 R C 1.986 178.199 176.300 -0.145 0.000 1.074 53 R CA 1.451 57.461 56.100 -0.151 0.000 0.991 53 R CB -0.170 30.067 30.300 -0.104 0.000 0.883 53 R HN 0.311 nan 8.270 nan 0.000 0.457 54 T N -1.355 113.076 114.554 -0.205 0.000 3.039 54 T HA 0.022 4.374 4.350 0.004 0.000 0.250 54 T C 1.476 176.078 174.700 -0.164 0.000 1.052 54 T CA 0.500 62.549 62.100 -0.085 0.000 1.125 54 T CB 0.312 69.254 68.868 0.124 0.000 0.908 54 T HN 0.274 nan 8.240 nan 0.000 0.473 55 c N 1.473 119.873 118.600 -0.333 0.000 3.491 55 c HA 0.482 5.054 4.570 0.004 0.000 0.298 55 c C 1.654 175.203 174.090 -0.902 0.000 1.424 55 c CA -1.430 54.567 56.329 -0.554 0.000 1.772 55 c CB -0.728 41.492 42.510 -0.484 0.000 2.447 55 c HN 0.582 nan 8.230 nan 0.000 0.670 56 G N 0.326 108.796 108.800 -0.550 0.000 2.178 56 G HA2 0.361 4.323 3.960 0.004 0.000 0.244 56 G HA3 0.361 4.323 3.960 0.004 0.000 0.244 56 G C 1.140 175.850 174.900 -0.316 0.000 1.213 56 G CA 1.088 45.959 45.100 -0.382 0.000 0.912 56 G HN 1.220 nan 8.290 nan 0.000 0.474 57 G N 0.845 109.534 108.800 -0.184 0.000 2.176 57 G HA2 0.127 4.089 3.960 0.004 0.000 0.253 57 G HA3 0.127 4.089 3.960 0.004 0.000 0.253 57 G C 0.833 175.693 174.900 -0.066 0.000 0.979 57 G CA 0.773 45.835 45.100 -0.063 0.000 0.641 57 G HN 1.891 nan 8.290 nan 0.000 0.530 58 A N 0.000 122.691 122.820 -0.215 0.000 2.254 58 A HA 0.000 4.322 4.320 0.004 0.000 0.244 58 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 58 A CB 0.000 18.871 19.000 -0.216 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486