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 4pti_1_A 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 0.000 176.135 176.300 -0.275 0.000 0.893 1 R CA 0.000 55.949 56.100 -0.252 0.000 0.921 1 R CB 0.000 30.102 30.300 -0.329 0.000 0.687 2 P HA 0.132 nan 4.420 nan 0.000 0.267 2 P C -0.202 176.825 177.300 -0.455 0.000 1.200 2 P CA -0.287 62.520 63.100 -0.489 0.000 0.772 2 P CB 0.620 31.703 31.700 -1.028 0.000 0.855 3 D N 0.686 120.941 120.400 -0.242 0.000 2.182 3 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 3 D C 1.549 177.819 176.300 -0.050 0.000 0.986 3 D CA 1.141 55.081 54.000 -0.101 0.000 0.847 3 D CB -0.456 40.339 40.800 -0.008 0.000 0.942 3 D HN 0.525 nan 8.370 nan 0.000 0.467 4 F N -0.109 119.860 119.950 0.033 0.000 2.408 4 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 4 F C 1.947 177.803 175.800 0.095 0.000 1.090 4 F CA -0.124 57.902 58.000 0.043 0.000 1.427 4 F CB -1.373 37.640 39.000 0.023 0.000 1.070 4 F HN -0.073 nan 8.300 nan 0.000 0.549 5 c N 1.220 119.768 118.600 -0.086 0.000 2.456 5 c HA 0.050 4.620 4.570 -0.000 0.000 0.279 5 c C 2.562 176.801 174.090 0.248 0.000 1.427 5 c CA 0.394 56.780 56.329 0.096 0.000 1.778 5 c CB -1.510 40.870 42.510 -0.217 0.000 1.842 5 c HN 0.590 nan 8.230 nan 0.000 0.531 6 L N 0.353 121.667 121.223 0.151 0.000 2.591 6 L HA 0.107 4.447 4.340 -0.000 0.000 0.228 6 L C 0.709 177.664 176.870 0.143 0.000 1.133 6 L CA 0.436 55.372 54.840 0.159 0.000 0.880 6 L CB -0.451 41.663 42.059 0.092 0.000 1.033 6 L HN 0.442 nan 8.230 nan 0.000 0.450 7 E N 1.526 121.820 120.200 0.157 0.000 2.366 7 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 7 E C -2.157 174.498 176.600 0.091 0.000 1.051 7 E CA -2.017 54.446 56.400 0.104 0.000 0.884 7 E CB 0.283 30.040 29.700 0.095 0.000 1.006 7 E HN -0.055 nan 8.360 nan 0.000 0.417 8 P HA 0.128 nan 4.420 nan 0.000 0.274 8 P C -2.533 174.640 177.300 -0.211 0.000 1.237 8 P CA -1.523 61.528 63.100 -0.082 0.000 0.793 8 P CB -0.366 31.287 31.700 -0.078 0.000 0.977 9 P HA 0.096 nan 4.420 nan 0.000 0.271 9 P C -1.237 175.821 177.300 -0.404 0.000 1.216 9 P CA 0.248 62.810 63.100 -0.896 0.000 0.776 9 P CB 0.159 30.735 31.700 -1.873 0.000 0.881 10 Y N 1.313 121.424 120.300 -0.314 0.000 2.326 10 Y HA 0.268 4.820 4.550 0.003 0.000 0.331 10 Y C 1.147 177.206 175.900 0.266 0.000 0.962 10 Y CA -0.095 57.993 58.100 -0.020 0.000 1.167 10 Y CB 1.354 39.809 38.460 -0.008 0.000 1.148 10 Y HN 0.259 nan 8.280 nan 0.000 0.463 11 T N 3.923 118.414 114.554 -0.105 0.000 2.896 11 T HA 0.295 4.645 4.350 -0.000 0.000 0.263 11 T C 0.680 175.294 174.700 -0.143 0.000 1.050 11 T CA 1.325 63.463 62.100 0.064 0.000 1.140 11 T CB -0.660 68.199 68.868 -0.014 0.000 0.877 11 T HN 1.177 nan 8.240 nan 0.000 0.457 12 G N 1.424 109.817 108.800 -0.678 0.000 2.757 12 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.638 12 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.638 12 G C -2.275 172.474 174.900 -0.252 0.000 1.344 12 G CA -0.362 44.433 45.100 -0.508 0.000 0.855 12 G HN 0.133 nan 8.290 nan 0.000 0.537 13 P HA 0.233 nan 4.420 nan 0.000 0.245 13 P C 0.808 178.060 177.300 -0.081 0.000 1.206 13 P CA 0.500 63.557 63.100 -0.072 0.000 0.781 13 P CB 0.140 31.832 31.700 -0.013 0.000 0.994 14 c N 0.978 119.511 118.600 -0.111 0.000 2.382 14 c HA 0.364 4.934 4.570 -0.000 0.000 0.363 14 c C 1.368 175.370 174.090 -0.147 0.000 1.213 14 c CA -0.371 55.883 56.329 -0.125 0.000 2.363 14 c CB 0.877 43.295 42.510 -0.153 0.000 2.397 14 c HN 0.117 nan 8.230 nan 0.000 0.573 15 K N 0.915 121.241 120.400 -0.124 0.000 2.726 15 K HA 0.303 4.623 4.320 -0.000 0.000 0.209 15 K C 0.313 176.844 176.600 -0.115 0.000 1.082 15 K CA 0.038 56.259 56.287 -0.110 0.000 1.081 15 K CB 0.364 32.818 32.500 -0.077 0.000 0.830 15 K HN 0.731 nan 8.250 nan 0.000 0.470 16 A N 1.190 123.920 122.820 -0.151 0.000 2.280 16 A HA 0.432 4.752 4.320 -0.000 0.000 0.268 16 A C -0.008 177.487 177.584 -0.148 0.000 1.111 16 A CA -0.266 51.686 52.037 -0.142 0.000 0.814 16 A CB 0.421 19.324 19.000 -0.163 0.000 1.093 16 A HN 0.322 nan 8.150 nan 0.000 0.498 17 R N 0.227 120.657 120.500 -0.117 0.000 2.547 17 R HA 0.370 4.710 4.340 -0.000 0.000 0.280 17 R C -1.541 174.705 176.300 -0.090 0.000 1.630 17 R CA 0.098 56.137 56.100 -0.101 0.000 1.470 17 R CB 0.643 30.902 30.300 -0.068 0.000 1.178 17 R HN 0.599 nan 8.270 nan 0.000 0.591 18 I N 3.746 124.249 120.570 -0.113 0.000 2.328 18 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 18 I C 0.116 176.179 176.117 -0.090 0.000 1.012 18 I CA -0.885 60.377 61.300 -0.063 0.000 1.195 18 I CB 1.259 39.250 38.000 -0.016 0.000 1.350 18 I HN 0.240 nan 8.210 nan 0.000 0.464 19 I N 6.843 127.368 120.570 -0.076 0.000 2.436 19 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 19 I C 0.593 176.646 176.117 -0.107 0.000 1.083 19 I CA 0.143 61.366 61.300 -0.128 0.000 1.372 19 I CB -0.063 37.886 38.000 -0.084 0.000 1.408 19 I HN 0.537 nan 8.210 nan 0.000 0.516 20 R N 5.104 125.456 120.500 -0.247 0.000 2.960 20 R HA 0.550 4.890 4.340 -0.000 0.000 0.249 20 R C -1.197 175.134 176.300 0.051 0.000 1.192 20 R CA -0.935 55.139 56.100 -0.043 0.000 1.035 20 R CB 1.340 31.536 30.300 -0.174 0.000 1.234 20 R HN 0.282 nan 8.270 nan 0.000 0.493 21 Y N 0.184 120.723 120.300 0.398 0.000 2.446 21 Y HA 0.453 5.005 4.550 0.003 0.000 0.338 21 Y C 0.087 176.439 175.900 0.753 0.000 1.055 21 Y CA -0.712 57.692 58.100 0.506 0.000 1.101 21 Y CB 1.384 40.025 38.460 0.302 0.000 1.221 21 Y HN 0.460 nan 8.280 nan 0.000 0.460 22 F N -0.036 120.242 119.950 0.547 0.000 2.593 22 F HA 0.595 5.121 4.527 -0.001 0.000 0.320 22 F C -1.660 174.351 175.800 0.351 0.000 1.060 22 F CA -1.928 56.312 58.000 0.400 0.000 0.940 22 F CB 1.089 40.061 39.000 -0.046 0.000 1.268 22 F HN 0.437 nan 8.300 nan 0.000 0.475 23 Y N 2.670 123.079 120.300 0.182 0.000 2.336 23 Y HA 0.315 4.866 4.550 0.001 0.000 0.335 23 Y C -0.248 175.629 175.900 -0.039 0.000 1.046 23 Y CA -0.402 57.676 58.100 -0.035 0.000 1.198 23 Y CB 0.561 39.056 38.460 0.058 0.000 1.182 23 Y HN 0.766 nan 8.280 nan 0.000 0.502 24 N N 5.180 123.439 118.700 -0.734 0.000 2.558 24 N HA 0.195 4.935 4.740 -0.000 0.000 0.233 24 N C 0.365 175.490 175.510 -0.642 0.000 1.038 24 N CA 0.354 53.133 53.050 -0.452 0.000 0.934 24 N CB 1.093 39.346 38.487 -0.390 0.000 1.175 24 N HN 0.884 nan 8.380 nan 0.000 0.512 25 A N 4.119 126.720 122.820 -0.366 0.000 2.024 25 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 25 A C 1.956 179.471 177.584 -0.114 0.000 1.164 25 A CA 1.300 53.231 52.037 -0.176 0.000 0.643 25 A CB -0.174 18.894 19.000 0.114 0.000 0.806 25 A HN 0.709 nan 8.150 nan 0.000 0.451 26 K N -0.627 119.717 120.400 -0.094 0.000 2.097 26 K HA 0.027 4.346 4.320 -0.000 0.000 0.205 26 K C 2.060 178.608 176.600 -0.088 0.000 1.050 26 K CA 1.059 57.311 56.287 -0.058 0.000 0.938 26 K CB -0.176 32.307 32.500 -0.028 0.000 0.718 26 K HN 0.442 nan 8.250 nan 0.000 0.442 27 A N 0.097 122.824 122.820 -0.155 0.000 2.132 27 A HA 0.198 4.518 4.320 -0.000 0.000 0.213 27 A C 1.497 178.985 177.584 -0.161 0.000 1.154 27 A CA 0.870 52.821 52.037 -0.143 0.000 0.753 27 A CB -0.106 18.800 19.000 -0.157 0.000 0.826 27 A HN 0.382 nan 8.150 nan 0.000 0.469 28 G N -1.500 107.145 108.800 -0.259 0.000 2.148 28 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.254 28 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.254 28 G C -0.044 174.783 174.900 -0.121 0.000 0.981 28 G CA 0.869 45.877 45.100 -0.152 0.000 0.670 28 G HN 1.613 nan 8.290 nan 0.000 0.528 29 L N -4.046 116.978 121.223 -0.331 0.000 2.765 29 L HA 0.873 5.213 4.340 -0.000 0.000 0.263 29 L C 0.055 176.767 176.870 -0.263 0.000 1.068 29 L CA -1.806 52.946 54.840 -0.148 0.000 0.903 29 L CB 0.390 42.409 42.059 -0.067 0.000 1.512 29 L HN 0.136 nan 8.230 nan 0.000 0.404 30 c N 0.173 118.719 118.600 -0.091 0.000 2.370 30 c HA 0.812 5.382 4.570 -0.000 0.000 0.354 30 c C 0.018 174.055 174.090 -0.089 0.000 1.218 30 c CA -0.114 56.149 56.329 -0.110 0.000 2.154 30 c CB 0.847 43.395 42.510 0.063 0.000 2.391 30 c HN 0.787 nan 8.230 nan 0.000 0.540 31 Q N 0.251 119.870 119.800 -0.302 0.000 2.484 31 Q HA 0.551 4.891 4.340 -0.000 0.000 0.285 31 Q C -0.457 175.518 176.000 -0.042 0.000 1.097 31 Q CA -0.477 55.214 55.803 -0.186 0.000 0.802 31 Q CB 2.204 30.782 28.738 -0.267 0.000 1.444 31 Q HN 0.823 nan 8.270 nan 0.000 0.429 32 T N -1.101 113.428 114.554 -0.041 0.000 2.899 32 T HA 0.727 5.076 4.350 -0.000 0.000 0.284 32 T C -0.389 174.519 174.700 0.347 0.000 1.004 32 T CA -0.524 61.529 62.100 -0.078 0.000 1.043 32 T CB 0.352 69.040 68.868 -0.299 0.000 1.013 32 T HN 0.522 nan 8.240 nan 0.000 0.518 33 F N -1.325 118.673 119.950 0.080 0.000 2.686 33 F HA 0.713 5.238 4.527 -0.004 0.000 0.311 33 F C -1.717 174.113 175.800 0.050 0.000 1.128 33 F CA -1.730 56.322 58.000 0.087 0.000 0.946 33 F CB 1.122 40.157 39.000 0.059 0.000 1.336 33 F HN 0.402 nan 8.300 nan 0.000 0.457 34 V N 3.113 122.970 119.914 -0.095 0.000 2.348 34 V HA 0.154 4.274 4.120 -0.000 0.000 0.270 34 V C -0.855 175.088 176.094 -0.252 0.000 1.037 34 V CA -0.510 61.668 62.300 -0.204 0.000 0.872 34 V CB 0.444 32.222 31.823 -0.074 0.000 1.002 34 V HN 0.691 nan 8.190 nan 0.000 0.464 35 Y N 3.834 123.786 120.300 -0.580 0.000 2.304 35 Y HA 0.534 5.084 4.550 -0.001 0.000 0.328 35 Y C 1.275 177.069 175.900 -0.177 0.000 1.123 35 Y CA -0.779 57.094 58.100 -0.378 0.000 1.218 35 Y CB 1.686 39.880 38.460 -0.444 0.000 1.207 35 Y HN 0.604 nan 8.280 nan 0.000 0.495 36 G N 2.364 110.857 108.800 -0.512 0.000 2.744 36 G HA2 0.262 4.222 3.960 -0.000 0.000 0.211 36 G HA3 0.262 4.222 3.960 -0.000 0.000 0.211 36 G C 1.026 175.528 174.900 -0.663 0.000 1.143 36 G CA 0.290 45.105 45.100 -0.474 0.000 0.788 36 G HN 1.641 nan 8.290 nan 0.000 0.534 37 G N -1.719 106.273 108.800 -1.347 0.000 2.159 37 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.227 37 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.227 37 G C 0.315 174.960 174.900 -0.425 0.000 0.986 37 G CA 0.400 44.967 45.100 -0.889 0.000 0.651 37 G HN 1.563 nan 8.290 nan 0.000 0.523 38 c N -2.316 116.089 118.600 -0.326 0.000 3.173 38 c HA 0.883 5.453 4.570 -0.000 0.000 0.310 38 c C 0.696 174.938 174.090 0.253 0.000 1.306 38 c CA -0.421 55.939 56.329 0.052 0.000 1.426 38 c CB 2.037 44.549 42.510 0.002 0.000 1.800 38 c HN 1.133 nan 8.230 nan 0.000 0.470 39 R N -0.523 120.124 120.500 0.244 0.000 3.531 39 R HA -0.133 4.207 4.340 -0.000 0.000 0.280 39 R C 0.400 176.901 176.300 0.335 0.000 1.130 39 R CA 1.140 57.390 56.100 0.250 0.000 0.757 39 R CB -2.583 27.872 30.300 0.257 0.000 1.218 39 R HN 1.800 nan 8.270 nan 0.000 0.454 40 A N 0.962 123.963 122.820 0.301 0.000 2.492 40 A HA 0.269 4.589 4.320 -0.000 0.000 0.236 40 A C 0.782 178.366 177.584 -0.000 0.000 1.078 40 A CA 0.495 52.612 52.037 0.133 0.000 0.773 40 A CB 0.448 19.338 19.000 -0.183 0.000 1.023 40 A HN 0.295 nan 8.150 nan 0.000 0.504 41 K N -0.245 120.129 120.400 -0.043 0.000 2.210 41 K HA 0.367 4.687 4.320 -0.000 0.000 0.236 41 K C 0.987 177.458 176.600 -0.214 0.000 1.016 41 K CA -0.881 55.309 56.287 -0.162 0.000 0.913 41 K CB 1.079 33.468 32.500 -0.185 0.000 1.141 41 K HN 0.652 nan 8.250 nan 0.000 0.462 42 R N 0.499 120.819 120.500 -0.300 0.000 2.148 42 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 42 R C 0.590 176.639 176.300 -0.419 0.000 1.088 42 R CA 0.598 56.366 56.100 -0.552 0.000 0.985 42 R CB -0.150 29.503 30.300 -1.079 0.000 0.880 42 R HN 0.376 nan 8.270 nan 0.000 0.451 43 N N 2.082 120.752 118.700 -0.051 0.000 3.050 43 N HA -0.044 4.696 4.740 -0.000 0.000 0.289 43 N C -1.342 174.210 175.510 0.070 0.000 1.209 43 N CA 0.212 53.377 53.050 0.193 0.000 1.154 43 N CB -0.299 38.391 38.487 0.338 0.000 1.444 43 N HN 0.069 nan 8.380 nan 0.000 0.529 44 N N 2.903 121.393 118.700 -0.349 0.000 2.812 44 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 44 N C -1.898 173.365 175.510 -0.410 0.000 1.241 44 N CA -0.216 52.771 53.050 -0.104 0.000 0.854 44 N CB 0.002 38.421 38.487 -0.113 0.000 1.506 44 N HN 0.002 nan 8.380 nan 0.000 0.576 45 F N 1.274 121.380 119.950 0.260 0.000 2.561 45 F HA 0.499 5.025 4.527 -0.001 0.000 0.321 45 F C 1.657 177.589 175.800 0.219 0.000 1.065 45 F CA -0.764 57.353 58.000 0.195 0.000 0.934 45 F CB 1.940 41.049 39.000 0.183 0.000 1.215 45 F HN 0.165 nan 8.300 nan 0.000 0.471 46 K N 0.168 120.768 120.400 0.333 0.000 2.426 46 K HA 0.131 4.451 4.320 -0.000 0.000 0.193 46 K C -0.120 176.625 176.600 0.243 0.000 1.028 46 K CA 0.388 56.827 56.287 0.254 0.000 1.047 46 K CB 0.230 32.822 32.500 0.153 0.000 0.821 46 K HN 0.621 nan 8.250 nan 0.000 0.513 47 S N -2.141 113.635 115.700 0.125 0.000 2.570 47 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 47 S C 0.459 174.648 174.600 -0.684 0.000 1.149 47 S CA -0.609 57.440 58.200 -0.250 0.000 0.837 47 S CB 1.741 64.860 63.200 -0.134 0.000 1.124 47 S HN -0.038 nan 8.310 nan 0.000 0.465 48 A N 0.862 122.918 122.820 -1.273 0.000 1.969 48 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 48 A C 1.713 179.064 177.584 -0.389 0.000 1.169 48 A CA 1.754 53.276 52.037 -0.857 0.000 0.635 48 A CB -1.004 17.625 19.000 -0.619 0.000 0.810 48 A HN 0.882 nan 8.150 nan 0.000 0.445 49 E N 0.231 120.256 120.200 -0.293 0.000 2.107 49 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 49 E C 1.421 177.916 176.600 -0.174 0.000 0.982 49 E CA 1.243 57.534 56.400 -0.182 0.000 0.809 49 E CB -0.159 29.467 29.700 -0.122 0.000 0.756 49 E HN 0.511 nan 8.360 nan 0.000 0.459 50 D N -0.469 119.835 120.400 -0.160 0.000 2.144 50 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 50 D C 1.884 177.956 176.300 -0.380 0.000 0.978 50 D CA 0.669 54.596 54.000 -0.122 0.000 0.833 50 D CB -0.452 40.385 40.800 0.061 0.000 0.961 50 D HN 0.217 nan 8.370 nan 0.000 0.470 51 c N 0.414 118.651 118.600 -0.605 0.000 2.429 51 c HA -0.105 4.465 4.570 -0.000 0.000 0.277 51 c C 2.474 176.171 174.090 -0.654 0.000 1.262 51 c CA 0.572 56.182 56.329 -1.197 0.000 1.733 51 c CB -0.851 41.302 42.510 -0.596 0.000 2.010 51 c HN 0.233 nan 8.230 nan 0.000 0.483 52 M N 0.256 119.642 119.600 -0.356 0.000 2.200 52 M HA -0.026 4.453 4.480 -0.000 0.000 0.265 52 M C 2.274 178.438 176.300 -0.227 0.000 1.066 52 M CA 1.397 56.561 55.300 -0.226 0.000 1.127 52 M CB -1.452 31.068 32.600 -0.134 0.000 1.379 52 M HN 0.514 nan 8.290 nan 0.000 0.420 53 R N -0.180 120.195 120.500 -0.210 0.000 2.096 53 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 53 R C 1.849 178.060 176.300 -0.149 0.000 1.127 53 R CA 2.017 58.031 56.100 -0.143 0.000 0.968 53 R CB -0.073 30.167 30.300 -0.100 0.000 0.861 53 R HN 0.278 nan 8.270 nan 0.000 0.440 54 T N -1.280 113.154 114.554 -0.200 0.000 2.894 54 T HA -0.030 4.320 4.350 -0.000 0.000 0.258 54 T C 1.538 176.098 174.700 -0.233 0.000 1.043 54 T CA 1.103 63.131 62.100 -0.120 0.000 1.141 54 T CB 0.077 68.983 68.868 0.064 0.000 0.873 54 T HN 0.349 nan 8.240 nan 0.000 0.449 55 c N 1.126 119.494 118.600 -0.385 0.000 3.228 55 c HA 0.415 4.985 4.570 -0.000 0.000 0.290 55 c C 2.662 176.309 174.090 -0.739 0.000 1.301 55 c CA -0.758 55.202 56.329 -0.614 0.000 1.703 55 c CB -0.775 41.245 42.510 -0.818 0.000 2.141 55 c HN 0.658 nan 8.230 nan 0.000 0.656 56 G N 0.542 109.087 108.800 -0.426 0.000 2.744 56 G HA2 0.418 4.378 3.960 -0.000 0.000 0.211 56 G HA3 0.418 4.378 3.960 -0.000 0.000 0.211 56 G C 0.867 175.663 174.900 -0.174 0.000 1.143 56 G CA 1.029 45.979 45.100 -0.249 0.000 0.788 56 G HN 0.920 nan 8.290 nan 0.000 0.534 57 G N -1.180 107.494 108.800 -0.210 0.000 2.781 57 G HA2 0.354 4.314 3.960 -0.000 0.000 0.683 57 G HA3 0.354 4.314 3.960 -0.000 0.000 0.683 57 G C 0.303 175.146 174.900 -0.095 0.000 1.390 57 G CA -0.395 44.615 45.100 -0.150 0.000 0.850 57 G HN 1.252 nan 8.290 nan 0.000 0.557 58 A N 0.000 122.775 122.820 -0.076 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 58 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486