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 3ldi_1_B 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 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.157 176.300 -0.238 0.000 0.893 1 R CA 0.000 55.961 56.100 -0.232 0.000 0.921 1 R CB 0.000 30.103 30.300 -0.328 0.000 0.687 2 P HA 0.102 nan 4.420 nan 0.000 0.266 2 P C -0.199 176.873 177.300 -0.380 0.000 1.195 2 P CA -0.191 62.663 63.100 -0.409 0.000 0.768 2 P CB 0.542 31.738 31.700 -0.840 0.000 0.838 3 D N 1.230 121.523 120.400 -0.179 0.000 2.221 3 D HA -0.154 4.486 4.640 0.000 0.000 0.204 3 D C 1.572 177.864 176.300 -0.013 0.000 0.982 3 D CA 1.157 55.118 54.000 -0.066 0.000 0.857 3 D CB -0.413 40.390 40.800 0.005 0.000 0.934 3 D HN 0.521 nan 8.370 nan 0.000 0.475 4 F N 0.526 120.502 119.950 0.044 0.000 2.333 4 F HA -0.098 4.429 4.527 0.000 0.000 0.300 4 F C 1.981 177.844 175.800 0.105 0.000 1.083 4 F CA -0.133 57.897 58.000 0.050 0.000 1.395 4 F CB -1.418 37.597 39.000 0.025 0.000 1.056 4 F HN -0.080 nan 8.300 nan 0.000 0.529 5 c N 1.402 119.945 118.600 -0.094 0.000 2.430 5 c HA -0.019 4.551 4.570 0.000 0.000 0.288 5 c C 2.515 176.773 174.090 0.279 0.000 1.448 5 c CA 0.549 56.952 56.329 0.124 0.000 1.784 5 c CB -1.861 40.560 42.510 -0.147 0.000 1.776 5 c HN 0.589 nan 8.230 nan 0.000 0.547 6 L N 0.062 121.391 121.223 0.178 0.000 2.592 6 L HA 0.138 4.479 4.340 0.000 0.000 0.227 6 L C 0.760 177.716 176.870 0.144 0.000 1.127 6 L CA 0.274 55.213 54.840 0.164 0.000 0.884 6 L CB -0.374 41.745 42.059 0.100 0.000 1.065 6 L HN 0.367 nan 8.230 nan 0.000 0.457 7 E N 2.159 122.458 120.200 0.166 0.000 2.373 7 E HA 0.125 4.476 4.350 0.000 0.000 0.267 7 E C -2.066 174.571 176.600 0.062 0.000 1.032 7 E CA -1.874 54.587 56.400 0.101 0.000 0.889 7 E CB 0.479 30.239 29.700 0.100 0.000 0.984 7 E HN -0.032 nan 8.360 nan 0.000 0.425 8 P HA 0.092 nan 4.420 nan 0.000 0.272 8 P C -2.504 174.632 177.300 -0.275 0.000 1.223 8 P CA -1.331 61.689 63.100 -0.133 0.000 0.784 8 P CB -0.176 31.464 31.700 -0.099 0.000 0.923 9 P HA 0.010 nan 4.420 nan 0.000 0.267 9 P C -1.159 175.855 177.300 -0.476 0.000 1.200 9 P CA 0.462 62.978 63.100 -0.974 0.000 0.772 9 P CB 0.171 30.849 31.700 -1.703 0.000 0.855 10 Y N 1.087 121.093 120.300 -0.489 0.000 2.402 10 Y HA 0.221 4.771 4.550 0.000 0.000 0.325 10 Y C 1.254 177.279 175.900 0.209 0.000 1.009 10 Y CA -0.179 57.862 58.100 -0.098 0.000 1.278 10 Y CB 1.050 39.479 38.460 -0.051 0.000 1.105 10 Y HN 0.257 nan 8.280 nan 0.000 0.476 11 T N 3.617 118.076 114.554 -0.158 0.000 2.777 11 T HA 0.209 4.559 4.350 0.000 0.000 0.266 11 T C 0.792 175.343 174.700 -0.248 0.000 1.040 11 T CA 1.621 63.715 62.100 -0.009 0.000 1.141 11 T CB -0.764 68.070 68.868 -0.057 0.000 0.868 11 T HN 1.176 nan 8.240 nan 0.000 0.444 12 G N 1.264 109.582 108.800 -0.804 0.000 2.756 12 G HA2 -0.115 3.845 3.960 0.000 0.000 0.678 12 G HA3 -0.115 3.845 3.960 0.000 0.000 0.678 12 G C -2.088 172.642 174.900 -0.283 0.000 1.349 12 G CA -0.329 44.418 45.100 -0.589 0.000 0.847 12 G HN 0.172 nan 8.290 nan 0.000 0.548 13 P HA 0.169 nan 4.420 nan 0.000 0.231 13 P C 1.082 178.323 177.300 -0.099 0.000 1.168 13 P CA 0.680 63.728 63.100 -0.086 0.000 0.779 13 P CB 0.087 31.774 31.700 -0.021 0.000 0.844 14 c N 1.132 119.651 118.600 -0.135 0.000 2.580 14 c HA 0.244 4.814 4.570 0.000 0.000 0.371 14 c C 1.843 175.840 174.090 -0.155 0.000 1.308 14 c CA -0.255 55.989 56.329 -0.142 0.000 2.428 14 c CB 0.428 42.834 42.510 -0.173 0.000 2.529 14 c HN 0.167 nan 8.230 nan 0.000 0.657 15 K N 0.644 120.968 120.400 -0.127 0.000 2.358 15 K HA 0.219 4.539 4.320 0.000 0.000 0.197 15 K C 0.633 177.166 176.600 -0.111 0.000 1.025 15 K CA 0.093 56.317 56.287 -0.106 0.000 1.104 15 K CB -0.341 32.114 32.500 -0.074 0.000 0.855 15 K HN 0.703 nan 8.250 nan 0.000 0.531 16 A N 1.455 124.189 122.820 -0.144 0.000 2.386 16 A HA 0.289 4.609 4.320 0.000 0.000 0.246 16 A C 0.020 177.523 177.584 -0.135 0.000 1.089 16 A CA -0.052 51.905 52.037 -0.134 0.000 0.790 16 A CB 0.251 19.159 19.000 -0.153 0.000 1.042 16 A HN 0.242 nan 8.150 nan 0.000 0.497 17 R N 0.583 121.021 120.500 -0.104 0.000 2.748 17 R HA 0.281 4.621 4.340 0.000 0.000 0.283 17 R C -1.132 175.115 176.300 -0.088 0.000 1.507 17 R CA -0.264 55.781 56.100 -0.091 0.000 1.666 17 R CB 0.483 30.744 30.300 -0.065 0.000 1.237 17 R HN 0.532 nan 8.270 nan 0.000 0.633 18 I N 2.449 122.957 120.570 -0.103 0.000 2.353 18 I HA 0.250 4.420 4.170 0.000 0.000 0.293 18 I C 0.569 176.596 176.117 -0.149 0.000 0.992 18 I CA -1.040 60.209 61.300 -0.085 0.000 1.268 18 I CB 1.073 39.059 38.000 -0.022 0.000 1.387 18 I HN 0.223 nan 8.210 nan 0.000 0.478 19 I N 6.707 127.175 120.570 -0.169 0.000 2.517 19 I HA 0.188 4.358 4.170 0.000 0.000 0.285 19 I C 0.674 176.548 176.117 -0.405 0.000 1.106 19 I CA 0.158 61.288 61.300 -0.284 0.000 1.402 19 I CB -0.281 37.580 38.000 -0.233 0.000 1.399 19 I HN 0.423 nan 8.210 nan 0.000 0.535 20 R N 5.291 125.414 120.500 -0.628 0.000 2.888 20 R HA 0.534 4.874 4.340 0.000 0.000 0.264 20 R C -1.271 174.742 176.300 -0.477 0.000 1.045 20 R CA -0.952 54.786 56.100 -0.602 0.000 0.962 20 R CB 1.761 31.638 30.300 -0.705 0.000 1.210 20 R HN 0.281 nan 8.270 nan 0.000 0.479 21 Y N 0.701 121.185 120.300 0.306 0.000 2.409 21 Y HA 0.524 5.074 4.550 0.000 0.000 0.339 21 Y C 0.139 176.510 175.900 0.785 0.000 1.033 21 Y CA -0.880 57.503 58.100 0.471 0.000 1.094 21 Y CB 1.298 39.921 38.460 0.271 0.000 1.210 21 Y HN 0.468 nan 8.280 nan 0.000 0.456 22 F N 0.277 120.614 119.950 0.644 0.000 2.588 22 F HA 0.575 5.102 4.527 0.000 0.000 0.310 22 F C -1.735 174.291 175.800 0.377 0.000 1.082 22 F CA -1.997 56.287 58.000 0.474 0.000 0.929 22 F CB 0.876 39.942 39.000 0.110 0.000 1.254 22 F HN 0.410 nan 8.300 nan 0.000 0.455 23 Y N 3.580 124.018 120.300 0.230 0.000 2.393 23 Y HA 0.311 4.861 4.550 0.000 0.000 0.338 23 Y C -0.198 175.707 175.900 0.008 0.000 1.029 23 Y CA -0.369 57.735 58.100 0.007 0.000 1.239 23 Y CB 0.365 38.873 38.460 0.079 0.000 1.170 23 Y HN 0.770 nan 8.280 nan 0.000 0.515 24 N N 5.114 123.357 118.700 -0.762 0.000 2.558 24 N HA 0.202 4.942 4.740 0.000 0.000 0.233 24 N C 0.368 175.470 175.510 -0.681 0.000 1.038 24 N CA 0.416 53.194 53.050 -0.453 0.000 0.934 24 N CB 1.191 39.475 38.487 -0.339 0.000 1.175 24 N HN 0.876 nan 8.380 nan 0.000 0.512 25 A N 4.138 126.720 122.820 -0.396 0.000 2.070 25 A HA -0.110 4.210 4.320 0.000 0.000 0.220 25 A C 2.097 179.615 177.584 -0.109 0.000 1.159 25 A CA 0.984 52.907 52.037 -0.190 0.000 0.656 25 A CB -0.183 18.889 19.000 0.120 0.000 0.800 25 A HN 0.595 nan 8.150 nan 0.000 0.453 26 K N -0.044 120.298 120.400 -0.097 0.000 2.031 26 K HA 0.032 4.352 4.320 0.000 0.000 0.205 26 K C 2.086 178.637 176.600 -0.082 0.000 1.049 26 K CA 1.299 57.554 56.287 -0.054 0.000 0.939 26 K CB -0.363 32.124 32.500 -0.022 0.000 0.717 26 K HN 0.364 nan 8.250 nan 0.000 0.438 27 A N -0.123 122.616 122.820 -0.136 0.000 2.067 27 A HA 0.102 4.422 4.320 0.000 0.000 0.217 27 A C 1.379 178.875 177.584 -0.147 0.000 1.156 27 A CA 1.473 53.433 52.037 -0.129 0.000 0.683 27 A CB -0.415 18.501 19.000 -0.141 0.000 0.808 27 A HN 0.508 nan 8.150 nan 0.000 0.455 28 G N -1.769 106.890 108.800 -0.235 0.000 2.143 28 G HA2 -0.100 3.860 3.960 0.000 0.000 0.248 28 G HA3 -0.100 3.860 3.960 0.000 0.000 0.248 28 G C -0.088 174.763 174.900 -0.082 0.000 0.991 28 G CA 0.758 45.786 45.100 -0.119 0.000 0.689 28 G HN 1.494 nan 8.290 nan 0.000 0.522 29 L N -3.825 117.235 121.223 -0.273 0.000 2.502 29 L HA 0.883 5.223 4.340 0.000 0.000 0.253 29 L C 0.267 176.971 176.870 -0.276 0.000 1.070 29 L CA -1.826 52.932 54.840 -0.138 0.000 0.871 29 L CB 0.329 42.330 42.059 -0.097 0.000 1.487 29 L HN 0.096 nan 8.230 nan 0.000 0.408 30 c N 0.243 118.767 118.600 -0.127 0.000 2.463 30 c HA 0.755 5.325 4.570 0.000 0.000 0.380 30 c C 0.131 174.105 174.090 -0.194 0.000 1.264 30 c CA -0.137 56.089 56.329 -0.171 0.000 2.161 30 c CB 0.537 43.020 42.510 -0.045 0.000 2.515 30 c HN 0.777 nan 8.230 nan 0.000 0.565 31 Q N 0.220 119.800 119.800 -0.367 0.000 2.458 31 Q HA 0.534 4.874 4.340 0.000 0.000 0.282 31 Q C -0.390 175.705 176.000 0.158 0.000 1.106 31 Q CA -0.505 55.203 55.803 -0.157 0.000 0.814 31 Q CB 1.996 30.569 28.738 -0.275 0.000 1.425 31 Q HN 0.816 nan 8.270 nan 0.000 0.437 32 T N -1.008 113.715 114.554 0.282 0.000 2.910 32 T HA 0.634 4.984 4.350 0.000 0.000 0.293 32 T C -0.423 174.574 174.700 0.496 0.000 1.015 32 T CA -0.450 61.804 62.100 0.257 0.000 1.094 32 T CB 0.223 69.130 68.868 0.065 0.000 0.968 32 T HN 0.458 nan 8.240 nan 0.000 0.521 33 F N -0.423 119.642 119.950 0.191 0.000 2.643 33 F HA 0.735 5.262 4.527 0.000 0.000 0.314 33 F C -1.543 174.288 175.800 0.052 0.000 1.096 33 F CA -1.903 56.173 58.000 0.127 0.000 0.953 33 F CB 0.837 39.885 39.000 0.080 0.000 1.345 33 F HN 0.414 nan 8.300 nan 0.000 0.468 34 V N 3.164 123.077 119.914 -0.002 0.000 2.385 34 V HA 0.188 4.308 4.120 0.000 0.000 0.269 34 V C -0.985 175.058 176.094 -0.085 0.000 1.043 34 V CA -0.420 61.811 62.300 -0.115 0.000 0.906 34 V CB 0.371 32.179 31.823 -0.025 0.000 0.995 34 V HN 0.737 nan 8.190 nan 0.000 0.467 35 Y N 3.678 123.744 120.300 -0.390 0.000 2.342 35 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 35 Y C 1.154 176.975 175.900 -0.132 0.000 1.067 35 Y CA -0.763 57.195 58.100 -0.236 0.000 1.128 35 Y CB 1.974 40.230 38.460 -0.340 0.000 1.200 35 Y HN 0.585 nan 8.280 nan 0.000 0.464 36 G N 1.851 110.296 108.800 -0.592 0.000 2.712 36 G HA2 0.303 4.263 3.960 0.000 0.000 0.212 36 G HA3 0.303 4.263 3.960 0.000 0.000 0.212 36 G C 0.998 175.517 174.900 -0.636 0.000 1.142 36 G CA 0.385 45.183 45.100 -0.502 0.000 0.789 36 G HN 1.607 nan 8.290 nan 0.000 0.535 37 G N -1.658 106.395 108.800 -1.246 0.000 2.253 37 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 37 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 37 G C 0.406 175.055 174.900 -0.419 0.000 0.997 37 G CA 0.398 45.070 45.100 -0.713 0.000 0.640 37 G HN 1.500 nan 8.290 nan 0.000 0.496 38 c N -1.827 116.537 118.600 -0.394 0.000 3.090 38 c HA 0.857 5.428 4.570 0.000 0.000 0.305 38 c C 0.866 175.058 174.090 0.170 0.000 1.292 38 c CA -0.169 56.151 56.329 -0.014 0.000 1.482 38 c CB 1.422 43.916 42.510 -0.028 0.000 1.897 38 c HN 1.110 nan 8.230 nan 0.000 0.469 39 R N 0.028 120.654 120.500 0.210 0.000 3.422 39 R HA -0.101 4.239 4.340 0.000 0.000 0.267 39 R C 0.470 176.983 176.300 0.356 0.000 1.074 39 R CA 0.775 57.016 56.100 0.235 0.000 0.718 39 R CB -2.021 28.413 30.300 0.224 0.000 1.157 39 R HN 1.433 nan 8.270 nan 0.000 0.440 40 A N 1.237 124.261 122.820 0.340 0.000 2.520 40 A HA 0.178 4.498 4.320 0.000 0.000 0.235 40 A C 0.691 178.312 177.584 0.063 0.000 1.065 40 A CA 0.455 52.617 52.037 0.209 0.000 0.764 40 A CB 0.391 19.332 19.000 -0.098 0.000 1.002 40 A HN 0.310 nan 8.150 nan 0.000 0.502 41 K N 0.663 121.082 120.400 0.032 0.000 2.240 41 K HA 0.356 4.676 4.320 0.000 0.000 0.237 41 K C 0.821 177.291 176.600 -0.218 0.000 1.027 41 K CA -0.727 55.485 56.287 -0.125 0.000 0.937 41 K CB 0.840 33.246 32.500 -0.157 0.000 1.171 41 K HN 0.641 nan 8.250 nan 0.000 0.479 42 R N 0.402 120.700 120.500 -0.337 0.000 2.153 42 R HA -0.040 4.300 4.340 0.000 0.000 0.218 42 R C 0.702 176.683 176.300 -0.531 0.000 1.072 42 R CA 0.568 56.260 56.100 -0.681 0.000 0.990 42 R CB -0.178 29.323 30.300 -1.332 0.000 0.889 42 R HN 0.337 nan 8.270 nan 0.000 0.452 43 N N 1.853 120.512 118.700 -0.069 0.000 3.178 43 N HA -0.039 4.701 4.740 0.000 0.000 0.300 43 N C -1.362 174.215 175.510 0.113 0.000 1.242 43 N CA 0.138 53.316 53.050 0.214 0.000 1.192 43 N CB -0.299 38.400 38.487 0.352 0.000 1.463 43 N HN 0.070 nan 8.380 nan 0.000 0.539 44 N N 2.016 120.610 118.700 -0.177 0.000 2.655 44 N HA 0.168 4.908 4.740 0.000 0.000 0.277 44 N C -1.995 173.323 175.510 -0.319 0.000 1.177 44 N CA -0.283 52.771 53.050 0.008 0.000 0.882 44 N CB 0.082 38.521 38.487 -0.079 0.000 1.481 44 N HN -0.054 nan 8.380 nan 0.000 0.547 45 F N 1.977 122.073 119.950 0.243 0.000 2.507 45 F HA 0.438 4.965 4.527 0.000 0.000 0.325 45 F C 1.655 177.581 175.800 0.209 0.000 1.116 45 F CA -0.866 57.256 58.000 0.203 0.000 0.930 45 F CB 2.349 41.500 39.000 0.252 0.000 1.146 45 F HN 0.390 nan 8.300 nan 0.000 0.447 46 K N 0.903 121.475 120.400 0.288 0.000 2.103 46 K HA -0.039 4.281 4.320 0.000 0.000 0.204 46 K C 0.626 177.441 176.600 0.358 0.000 1.052 46 K CA 0.873 57.297 56.287 0.228 0.000 0.945 46 K CB 0.148 32.727 32.500 0.131 0.000 0.722 46 K HN 0.492 nan 8.250 nan 0.000 0.443 47 S N -1.008 114.890 115.700 0.330 0.000 2.451 47 S HA 0.467 4.937 4.470 0.000 0.000 0.301 47 S C 0.555 175.178 174.600 0.038 0.000 1.116 47 S CA -0.396 57.922 58.200 0.197 0.000 1.093 47 S CB 1.734 64.998 63.200 0.106 0.000 1.017 47 S HN 0.298 nan 8.310 nan 0.000 0.482 48 A N 3.668 126.278 122.820 -0.350 0.000 2.015 48 A HA -0.014 4.306 4.320 0.000 0.000 0.219 48 A C 1.923 179.298 177.584 -0.349 0.000 1.163 48 A CA 1.544 53.162 52.037 -0.699 0.000 0.646 48 A CB -0.780 17.562 19.000 -1.098 0.000 0.806 48 A HN 0.985 nan 8.150 nan 0.000 0.448 49 E N 0.160 120.232 120.200 -0.214 0.000 2.058 49 E HA -0.268 4.082 4.350 0.000 0.000 0.194 49 E C 1.112 177.616 176.600 -0.159 0.000 0.997 49 E CA 1.606 57.917 56.400 -0.148 0.000 0.801 49 E CB -0.161 29.489 29.700 -0.083 0.000 0.746 49 E HN 0.549 nan 8.360 nan 0.000 0.450 50 D N 0.149 120.475 120.400 -0.124 0.000 2.178 50 D HA -0.148 4.492 4.640 0.000 0.000 0.201 50 D C 1.975 177.976 176.300 -0.498 0.000 0.980 50 D CA 0.834 54.760 54.000 -0.122 0.000 0.842 50 D CB -0.675 40.199 40.800 0.123 0.000 0.948 50 D HN 0.244 nan 8.370 nan 0.000 0.472 51 c N 0.434 118.581 118.600 -0.755 0.000 2.453 51 c HA -0.062 4.508 4.570 0.000 0.000 0.277 51 c C 2.598 176.332 174.090 -0.593 0.000 1.262 51 c CA 0.367 55.971 56.329 -1.209 0.000 1.718 51 c CB -0.890 41.248 42.510 -0.620 0.000 2.031 51 c HN 0.245 nan 8.230 nan 0.000 0.480 52 M N 0.256 119.648 119.600 -0.346 0.000 2.080 52 M HA -0.130 4.350 4.480 0.000 0.000 0.260 52 M C 2.426 178.594 176.300 -0.220 0.000 1.068 52 M CA 1.750 56.922 55.300 -0.214 0.000 1.109 52 M CB -1.242 31.261 32.600 -0.160 0.000 1.342 52 M HN 0.513 nan 8.290 nan 0.000 0.405 53 R N -0.914 119.460 120.500 -0.210 0.000 2.062 53 R HA -0.099 4.241 4.340 0.000 0.000 0.229 53 R C 1.985 178.187 176.300 -0.165 0.000 1.128 53 R CA 1.897 57.905 56.100 -0.153 0.000 0.960 53 R CB -0.162 30.076 30.300 -0.103 0.000 0.855 53 R HN 0.268 nan 8.270 nan 0.000 0.432 54 T N -0.644 113.795 114.554 -0.192 0.000 2.821 54 T HA -0.112 4.238 4.350 0.000 0.000 0.267 54 T C 1.587 176.149 174.700 -0.229 0.000 1.046 54 T CA 1.309 63.340 62.100 -0.115 0.000 1.139 54 T CB -0.038 68.884 68.868 0.089 0.000 0.871 54 T HN 0.389 nan 8.240 nan 0.000 0.454 55 c N 0.611 118.982 118.600 -0.381 0.000 3.230 55 c HA 0.417 4.987 4.570 0.000 0.000 0.300 55 c C 2.826 176.379 174.090 -0.894 0.000 1.292 55 c CA -0.729 55.216 56.329 -0.641 0.000 1.707 55 c CB -0.774 41.332 42.510 -0.674 0.000 2.181 55 c HN 0.662 nan 8.230 nan 0.000 0.655 56 G N 1.009 109.500 108.800 -0.515 0.000 2.422 56 G HA2 0.260 4.220 3.960 0.000 0.000 0.218 56 G HA3 0.260 4.220 3.960 0.000 0.000 0.218 56 G C 0.741 175.511 174.900 -0.217 0.000 1.146 56 G CA 1.247 46.160 45.100 -0.312 0.000 0.769 56 G HN 0.604 nan 8.290 nan 0.000 0.547 57 G N -0.947 107.730 108.800 -0.205 0.000 2.452 57 G HA2 0.747 4.708 3.960 0.000 0.000 0.324 57 G HA3 0.747 4.708 3.960 0.000 0.000 0.324 57 G C -0.818 174.007 174.900 -0.125 0.000 1.214 57 G CA 0.343 45.368 45.100 -0.126 0.000 0.947 57 G HN 0.673 nan 8.290 nan 0.000 0.478 58 A N 0.000 122.771 122.820 -0.081 0.000 2.254 58 A HA 0.000 4.320 4.320 0.000 0.000 0.244 58 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 58 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486