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 1bti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YAYNAKAGLc 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 0.000 176.136 176.300 -0.274 0.000 0.893 1 R CA 0.000 55.932 56.100 -0.281 0.000 0.921 1 R CB 0.000 30.092 30.300 -0.347 0.000 0.687 2 P HA 0.253 nan 4.420 nan 0.000 0.275 2 P C -0.325 176.710 177.300 -0.441 0.000 1.227 2 P CA -0.307 62.599 63.100 -0.324 0.000 0.781 2 P CB 0.862 32.420 31.700 -0.237 0.000 0.906 3 D N 1.259 121.552 120.400 -0.178 0.000 2.345 3 D HA -0.292 4.350 4.640 0.002 0.000 0.190 3 D C 1.274 177.532 176.300 -0.071 0.000 1.024 3 D CA 1.867 55.820 54.000 -0.079 0.000 0.893 3 D CB -0.836 39.983 40.800 0.032 0.000 0.907 3 D HN 0.616 nan 8.370 nan 0.000 0.452 4 F N -0.490 119.457 119.950 -0.005 0.000 2.604 4 F HA 0.106 4.634 4.527 0.002 0.000 0.298 4 F C 1.767 177.586 175.800 0.033 0.000 1.131 4 F CA -0.282 57.718 58.000 0.001 0.000 1.457 4 F CB -1.094 37.900 39.000 -0.011 0.000 1.095 4 F HN -0.008 nan 8.300 nan 0.000 0.574 5 c N 1.421 119.676 118.600 -0.575 0.000 2.419 5 c HA -0.025 4.546 4.570 0.002 0.000 0.283 5 c C 2.570 176.678 174.090 0.030 0.000 1.373 5 c CA 0.574 56.728 56.329 -0.292 0.000 1.781 5 c CB -1.439 40.711 42.510 -0.600 0.000 1.886 5 c HN 0.589 nan 8.230 nan 0.000 0.520 6 L N 0.000 121.221 121.223 -0.003 0.000 2.592 6 L HA 0.152 4.493 4.340 0.002 0.000 0.227 6 L C 0.584 177.491 176.870 0.063 0.000 1.127 6 L CA 0.446 55.327 54.840 0.067 0.000 0.884 6 L CB -0.380 41.697 42.059 0.029 0.000 1.065 6 L HN 0.197 nan 8.230 nan 0.000 0.457 7 E N 0.846 121.088 120.200 0.070 0.000 2.231 7 E HA 0.322 4.673 4.350 0.002 0.000 0.277 7 E C -2.254 174.367 176.600 0.036 0.000 0.999 7 E CA -2.304 54.127 56.400 0.052 0.000 0.827 7 E CB 1.054 30.790 29.700 0.060 0.000 1.101 7 E HN -0.138 nan 8.360 nan 0.000 0.393 8 P HA 0.141 nan 4.420 nan 0.000 0.270 8 P C -2.453 174.811 177.300 -0.060 0.000 1.223 8 P CA -0.982 62.109 63.100 -0.015 0.000 0.785 8 P CB -0.163 31.540 31.700 0.005 0.000 0.923 9 P HA 0.041 nan 4.420 nan 0.000 0.271 9 P C -1.294 175.931 177.300 -0.126 0.000 1.220 9 P CA 0.160 62.972 63.100 -0.480 0.000 0.768 9 P CB 0.168 31.109 31.700 -1.266 0.000 0.848 10 Y N 2.348 122.587 120.300 -0.102 0.000 2.353 10 Y HA 0.193 4.745 4.550 0.003 0.000 0.340 10 Y C 1.358 177.441 175.900 0.305 0.000 0.972 10 Y CA 0.063 58.216 58.100 0.088 0.000 1.157 10 Y CB 0.913 39.416 38.460 0.072 0.000 1.157 10 Y HN 0.303 nan 8.280 nan 0.000 0.495 11 T N 4.173 118.732 114.554 0.009 0.000 2.708 11 T HA 0.203 4.555 4.350 0.002 0.000 0.266 11 T C 0.785 175.324 174.700 -0.268 0.000 1.037 11 T CA 1.515 63.636 62.100 0.036 0.000 1.146 11 T CB -0.868 67.985 68.868 -0.024 0.000 0.865 11 T HN 1.210 nan 8.240 nan 0.000 0.435 12 G N 1.320 109.539 108.800 -0.968 0.000 2.710 12 G HA2 -0.094 3.867 3.960 0.002 0.000 0.668 12 G HA3 -0.094 3.867 3.960 0.002 0.000 0.668 12 G C -2.242 172.454 174.900 -0.341 0.000 1.320 12 G CA -0.263 44.368 45.100 -0.781 0.000 0.860 12 G HN 0.198 nan 8.290 nan 0.000 0.538 13 P HA 0.258 nan 4.420 nan 0.000 0.257 13 P C 0.917 178.162 177.300 -0.092 0.000 1.241 13 P CA 0.382 63.427 63.100 -0.092 0.000 0.816 13 P CB 0.268 31.955 31.700 -0.023 0.000 1.150 14 c N 1.026 119.553 118.600 -0.122 0.000 2.580 14 c HA 0.253 4.825 4.570 0.002 0.000 0.371 14 c C 1.565 175.567 174.090 -0.147 0.000 1.308 14 c CA -0.110 56.142 56.329 -0.128 0.000 2.428 14 c CB 0.198 42.612 42.510 -0.160 0.000 2.529 14 c HN 0.185 nan 8.230 nan 0.000 0.657 15 K N 0.758 121.084 120.400 -0.124 0.000 2.618 15 K HA 0.334 4.655 4.320 0.002 0.000 0.207 15 K C 0.151 176.685 176.600 -0.111 0.000 1.058 15 K CA -0.064 56.160 56.287 -0.106 0.000 1.086 15 K CB 0.474 32.930 32.500 -0.073 0.000 0.827 15 K HN 0.698 nan 8.250 nan 0.000 0.481 16 A N 1.392 124.122 122.820 -0.150 0.000 2.272 16 A HA 0.369 4.691 4.320 0.002 0.000 0.275 16 A C 0.021 177.525 177.584 -0.134 0.000 1.096 16 A CA -0.419 51.536 52.037 -0.137 0.000 0.822 16 A CB 0.434 19.335 19.000 -0.165 0.000 1.088 16 A HN 0.279 nan 8.150 nan 0.000 0.495 17 R N 0.795 121.233 120.500 -0.103 0.000 2.587 17 R HA 0.302 4.644 4.340 0.002 0.000 0.283 17 R C -1.085 175.161 176.300 -0.090 0.000 1.472 17 R CA -0.034 56.010 56.100 -0.093 0.000 1.578 17 R CB 0.252 30.512 30.300 -0.067 0.000 1.130 17 R HN 0.703 nan 8.270 nan 0.000 0.602 18 I N -0.323 120.182 120.570 -0.109 0.000 2.404 18 I HA 0.458 4.630 4.170 0.002 0.000 0.293 18 I C -0.413 175.629 176.117 -0.125 0.000 0.992 18 I CA -0.883 60.370 61.300 -0.079 0.000 1.149 18 I CB 1.145 39.127 38.000 -0.029 0.000 1.315 18 I HN 0.069 nan 8.210 nan 0.000 0.446 19 I N 6.711 127.207 120.570 -0.122 0.000 2.371 19 I HA 0.520 4.691 4.170 0.002 0.000 0.290 19 I C 0.405 176.402 176.117 -0.200 0.000 1.028 19 I CA -0.046 61.139 61.300 -0.192 0.000 1.345 19 I CB 0.345 38.269 38.000 -0.128 0.000 1.407 19 I HN 0.721 nan 8.210 nan 0.000 0.501 20 R N 4.503 124.783 120.500 -0.367 0.000 2.885 20 R HA 0.516 4.857 4.340 0.002 0.000 0.260 20 R C -1.364 174.933 176.300 -0.005 0.000 1.107 20 R CA -0.961 55.047 56.100 -0.154 0.000 0.978 20 R CB 1.528 31.671 30.300 -0.262 0.000 1.227 20 R HN 0.321 nan 8.270 nan 0.000 0.473 21 Y N -0.556 119.931 120.300 0.312 0.000 2.420 21 Y HA 0.650 5.201 4.550 0.002 0.000 0.334 21 Y C 0.114 176.399 175.900 0.642 0.000 1.094 21 Y CA -0.358 58.008 58.100 0.443 0.000 1.126 21 Y CB 2.236 40.883 38.460 0.312 0.000 1.217 21 Y HN 0.672 nan 8.280 nan 0.000 0.462 22 A N 2.300 125.492 122.820 0.620 0.000 2.475 22 A HA 0.485 4.806 4.320 0.002 0.000 0.301 22 A C -2.054 175.732 177.584 0.337 0.000 1.059 22 A CA -0.738 51.548 52.037 0.415 0.000 0.710 22 A CB 0.640 19.562 19.000 -0.131 0.000 1.288 22 A HN 0.687 nan 8.150 nan 0.000 0.408 23 Y N 2.326 122.749 120.300 0.205 0.000 2.511 23 Y HA 0.286 4.839 4.550 0.005 0.000 0.332 23 Y C 0.390 176.317 175.900 0.046 0.000 1.177 23 Y CA 0.539 58.691 58.100 0.087 0.000 1.422 23 Y CB 0.599 39.080 38.460 0.035 0.000 1.271 23 Y HN 0.665 nan 8.280 nan 0.000 0.550 24 N N 4.834 123.235 118.700 -0.498 0.000 2.558 24 N HA 0.241 4.982 4.740 0.002 0.000 0.242 24 N C 0.188 175.337 175.510 -0.602 0.000 0.979 24 N CA 0.367 53.202 53.050 -0.359 0.000 0.931 24 N CB 1.339 39.698 38.487 -0.213 0.000 1.122 24 N HN 0.895 nan 8.380 nan 0.000 0.508 25 A N 4.142 126.756 122.820 -0.343 0.000 2.024 25 A HA -0.128 4.193 4.320 0.002 0.000 0.220 25 A C 1.942 179.451 177.584 -0.125 0.000 1.164 25 A CA 1.299 53.245 52.037 -0.151 0.000 0.643 25 A CB -0.101 18.941 19.000 0.071 0.000 0.806 25 A HN 0.707 nan 8.150 nan 0.000 0.451 26 K N -0.840 119.489 120.400 -0.118 0.000 2.167 26 K HA 0.084 4.405 4.320 0.002 0.000 0.203 26 K C 2.134 178.681 176.600 -0.087 0.000 1.052 26 K CA 0.902 57.144 56.287 -0.075 0.000 0.956 26 K CB -0.126 32.343 32.500 -0.051 0.000 0.735 26 K HN 0.449 nan 8.250 nan 0.000 0.451 27 A N 0.264 123.004 122.820 -0.134 0.000 2.030 27 A HA 0.161 4.483 4.320 0.002 0.000 0.215 27 A C 1.447 178.953 177.584 -0.131 0.000 1.164 27 A CA 1.033 53.001 52.037 -0.115 0.000 0.697 27 A CB -0.153 18.779 19.000 -0.113 0.000 0.827 27 A HN 0.369 nan 8.150 nan 0.000 0.457 28 G N -2.031 106.622 108.800 -0.245 0.000 2.147 28 G HA2 -0.106 3.856 3.960 0.002 0.000 0.244 28 G HA3 -0.106 3.856 3.960 0.002 0.000 0.244 28 G C -0.268 174.516 174.900 -0.193 0.000 1.005 28 G CA 0.563 45.545 45.100 -0.197 0.000 0.713 28 G HN 0.693 nan 8.290 nan 0.000 0.515 29 L N -0.893 120.127 121.223 -0.337 0.000 2.409 29 L HA 0.778 5.120 4.340 0.002 0.000 0.255 29 L C 0.192 176.964 176.870 -0.163 0.000 1.027 29 L CA -0.950 53.812 54.840 -0.130 0.000 0.834 29 L CB 1.806 43.832 42.059 -0.055 0.000 1.426 29 L HN 0.216 nan 8.230 nan 0.000 0.411 30 c N 1.141 119.759 118.600 0.029 0.000 2.452 30 c HA 0.681 5.253 4.570 0.002 0.000 0.379 30 c C 0.066 174.328 174.090 0.287 0.000 1.275 30 c CA -0.547 55.879 56.329 0.162 0.000 2.056 30 c CB 0.499 43.129 42.510 0.200 0.000 2.506 30 c HN 0.653 nan 8.230 nan 0.000 0.560 31 Q N 0.557 120.518 119.800 0.267 0.000 2.458 31 Q HA 0.541 4.883 4.340 0.002 0.000 0.282 31 Q C -0.237 175.780 176.000 0.027 0.000 1.106 31 Q CA -0.521 55.378 55.803 0.160 0.000 0.814 31 Q CB 2.115 30.890 28.738 0.062 0.000 1.425 31 Q HN 0.815 nan 8.270 nan 0.000 0.437 32 T N -1.274 113.154 114.554 -0.210 0.000 2.849 32 T HA 0.676 5.028 4.350 0.002 0.000 0.284 32 T C -0.342 174.409 174.700 0.086 0.000 1.004 32 T CA -0.400 61.511 62.100 -0.316 0.000 1.021 32 T CB 0.366 68.972 68.868 -0.436 0.000 1.013 32 T HN 0.498 nan 8.240 nan 0.000 0.527 33 F N -1.736 118.141 119.950 -0.122 0.000 2.779 33 F HA 0.676 5.203 4.527 0.000 0.000 0.316 33 F C -1.960 173.835 175.800 -0.009 0.000 1.164 33 F CA -1.817 56.161 58.000 -0.036 0.000 0.924 33 F CB 0.714 39.723 39.000 0.014 0.000 1.348 33 F HN 0.436 nan 8.300 nan 0.000 0.467 34 V N 2.870 122.691 119.914 -0.155 0.000 2.333 34 V HA 0.244 4.365 4.120 0.002 0.000 0.274 34 V C -1.016 174.954 176.094 -0.206 0.000 1.028 34 V CA -0.588 61.577 62.300 -0.224 0.000 0.851 34 V CB 0.542 32.322 31.823 -0.072 0.000 1.000 34 V HN 0.739 nan 8.190 nan 0.000 0.456 35 Y N 3.649 123.643 120.300 -0.508 0.000 2.316 35 Y HA 0.549 5.099 4.550 0.001 0.000 0.331 35 Y C 1.278 177.090 175.900 -0.146 0.000 1.083 35 Y CA -0.713 57.221 58.100 -0.277 0.000 1.206 35 Y CB 1.715 39.986 38.460 -0.315 0.000 1.195 35 Y HN 0.620 nan 8.280 nan 0.000 0.497 36 G N 2.343 110.890 108.800 -0.422 0.000 2.744 36 G HA2 0.279 4.240 3.960 0.002 0.000 0.211 36 G HA3 0.279 4.240 3.960 0.002 0.000 0.211 36 G C 1.053 175.587 174.900 -0.609 0.000 1.143 36 G CA 0.400 45.256 45.100 -0.407 0.000 0.788 36 G HN 1.557 nan 8.290 nan 0.000 0.534 37 G N -1.690 106.342 108.800 -1.279 0.000 2.238 37 G HA2 -0.193 3.769 3.960 0.002 0.000 0.217 37 G HA3 -0.193 3.769 3.960 0.002 0.000 0.217 37 G C 0.410 174.970 174.900 -0.566 0.000 0.996 37 G CA 0.416 45.008 45.100 -0.847 0.000 0.632 37 G HN 1.488 nan 8.290 nan 0.000 0.503 38 c N -0.927 117.411 118.600 -0.436 0.000 3.090 38 c HA 0.846 5.417 4.570 0.002 0.000 0.305 38 c C 0.723 174.927 174.090 0.190 0.000 1.292 38 c CA -0.270 56.042 56.329 -0.028 0.000 1.482 38 c CB 1.611 44.108 42.510 -0.021 0.000 1.897 38 c HN 1.553 nan 8.230 nan 0.000 0.469 39 R N -0.007 120.651 120.500 0.264 0.000 3.059 39 R HA -0.097 4.244 4.340 0.002 0.000 0.251 39 R C 0.144 176.705 176.300 0.435 0.000 0.886 39 R CA 0.981 57.257 56.100 0.293 0.000 0.634 39 R CB -2.160 28.296 30.300 0.261 0.000 1.282 39 R HN 1.797 nan 8.270 nan 0.000 0.487 40 A N 1.958 124.989 122.820 0.352 0.000 2.548 40 A HA 0.247 4.568 4.320 0.002 0.000 0.247 40 A C 0.549 178.157 177.584 0.039 0.000 1.067 40 A CA 0.166 52.255 52.037 0.088 0.000 0.757 40 A CB 0.458 19.353 19.000 -0.175 0.000 0.996 40 A HN 0.414 nan 8.150 nan 0.000 0.504 41 K N 1.072 121.498 120.400 0.043 0.000 2.362 41 K HA 0.383 4.704 4.320 0.002 0.000 0.245 41 K C 1.422 177.926 176.600 -0.160 0.000 1.040 41 K CA -0.508 55.734 56.287 -0.075 0.000 0.961 41 K CB 0.192 32.648 32.500 -0.074 0.000 1.252 41 K HN 0.654 nan 8.250 nan 0.000 0.503 42 R N 0.160 120.526 120.500 -0.223 0.000 2.115 42 R HA -0.015 4.326 4.340 0.002 0.000 0.226 42 R C 0.262 176.394 176.300 -0.280 0.000 1.100 42 R CA 0.693 56.558 56.100 -0.390 0.000 0.980 42 R CB -0.104 29.696 30.300 -0.832 0.000 0.875 42 R HN 0.343 nan 8.270 nan 0.000 0.445 43 N N 1.919 120.617 118.700 -0.004 0.000 3.050 43 N HA -0.035 4.706 4.740 0.002 0.000 0.289 43 N C -1.423 174.030 175.510 -0.094 0.000 1.209 43 N CA 0.091 53.204 53.050 0.104 0.000 1.154 43 N CB -0.225 38.400 38.487 0.229 0.000 1.444 43 N HN 0.072 nan 8.380 nan 0.000 0.529 44 N N 2.601 121.045 118.700 -0.427 0.000 2.655 44 N HA 0.193 4.934 4.740 0.002 0.000 0.277 44 N C -1.928 173.323 175.510 -0.433 0.000 1.177 44 N CA -0.205 52.773 53.050 -0.120 0.000 0.882 44 N CB 0.205 38.607 38.487 -0.142 0.000 1.481 44 N HN 0.001 nan 8.380 nan 0.000 0.547 45 F N 1.173 121.265 119.950 0.236 0.000 2.588 45 F HA 0.490 5.018 4.527 0.002 0.000 0.314 45 F C 1.412 177.325 175.800 0.188 0.000 1.069 45 F CA -0.746 57.359 58.000 0.174 0.000 0.931 45 F CB 2.154 41.258 39.000 0.173 0.000 1.260 45 F HN 0.195 nan 8.300 nan 0.000 0.465 46 K N 0.550 121.142 120.400 0.319 0.000 2.410 46 K HA 0.239 4.561 4.320 0.002 0.000 0.200 46 K C -0.431 176.296 176.600 0.211 0.000 1.023 46 K CA 0.084 56.509 56.287 0.231 0.000 1.149 46 K CB 0.364 32.947 32.500 0.138 0.000 0.859 46 K HN 0.643 nan 8.250 nan 0.000 0.514 47 S N -2.275 113.524 115.700 0.165 0.000 2.588 47 S HA 0.490 4.961 4.470 0.002 0.000 0.269 47 S C 0.467 174.835 174.600 -0.386 0.000 1.157 47 S CA -0.642 57.536 58.200 -0.038 0.000 0.824 47 S CB 1.617 64.797 63.200 -0.033 0.000 1.126 47 S HN -0.038 nan 8.310 nan 0.000 0.464 48 A N 1.101 123.460 122.820 -0.769 0.000 1.930 48 A HA -0.019 4.302 4.320 0.002 0.000 0.217 48 A C 1.968 179.305 177.584 -0.411 0.000 1.175 48 A CA 1.539 53.036 52.037 -0.900 0.000 0.627 48 A CB -1.117 17.480 19.000 -0.672 0.000 0.815 48 A HN 1.015 nan 8.150 nan 0.000 0.443 49 E N -0.321 119.719 120.200 -0.266 0.000 2.152 49 E HA -0.212 4.140 4.350 0.002 0.000 0.192 49 E C 1.485 177.975 176.600 -0.183 0.000 0.983 49 E CA 1.182 57.473 56.400 -0.181 0.000 0.818 49 E CB -0.383 29.248 29.700 -0.115 0.000 0.758 49 E HN 0.441 nan 8.360 nan 0.000 0.467 50 D N 0.934 121.240 120.400 -0.157 0.000 2.117 50 D HA -0.185 4.457 4.640 0.002 0.000 0.197 50 D C 1.988 178.044 176.300 -0.406 0.000 0.987 50 D CA 1.336 55.266 54.000 -0.118 0.000 0.829 50 D CB -0.470 40.377 40.800 0.078 0.000 0.961 50 D HN 0.320 nan 8.370 nan 0.000 0.460 51 c N 0.093 118.292 118.600 -0.668 0.000 2.413 51 c HA -0.128 4.443 4.570 0.002 0.000 0.277 51 c C 2.644 176.325 174.090 -0.681 0.000 1.228 51 c CA 0.989 56.535 56.329 -1.305 0.000 1.731 51 c CB -1.100 41.031 42.510 -0.633 0.000 2.042 51 c HN 0.353 nan 8.230 nan 0.000 0.468 52 M N 0.273 119.668 119.600 -0.341 0.000 2.175 52 M HA -0.050 4.432 4.480 0.002 0.000 0.264 52 M C 2.238 178.427 176.300 -0.185 0.000 1.063 52 M CA 1.425 56.613 55.300 -0.186 0.000 1.119 52 M CB -1.407 31.130 32.600 -0.107 0.000 1.377 52 M HN 0.463 nan 8.290 nan 0.000 0.415 53 R N -0.833 119.564 120.500 -0.173 0.000 2.159 53 R HA -0.102 4.240 4.340 0.002 0.000 0.237 53 R C 1.989 178.219 176.300 -0.117 0.000 1.131 53 R CA 1.561 57.591 56.100 -0.117 0.000 0.982 53 R CB -0.324 29.928 30.300 -0.079 0.000 0.868 53 R HN 0.393 nan 8.270 nan 0.000 0.453 54 T N -0.840 113.612 114.554 -0.169 0.000 2.925 54 T HA -0.032 4.320 4.350 0.002 0.000 0.245 54 T C 1.671 176.253 174.700 -0.197 0.000 1.025 54 T CA 0.688 62.734 62.100 -0.090 0.000 1.149 54 T CB 0.072 68.978 68.868 0.063 0.000 0.866 54 T HN 0.292 nan 8.240 nan 0.000 0.437 55 c N 2.018 120.416 118.600 -0.337 0.000 2.697 55 c HA 0.482 5.054 4.570 0.002 0.000 0.267 55 c C 1.720 175.428 174.090 -0.636 0.000 1.278 55 c CA -1.348 54.630 56.329 -0.586 0.000 1.708 55 c CB -1.393 40.696 42.510 -0.701 0.000 1.860 55 c HN 0.580 nan 8.230 nan 0.000 0.589 56 G N 0.094 108.707 108.800 -0.312 0.000 2.580 56 G HA2 0.502 4.463 3.960 0.002 0.000 0.278 56 G HA3 0.502 4.463 3.960 0.002 0.000 0.278 56 G C 0.521 175.338 174.900 -0.138 0.000 1.212 56 G CA 0.486 45.491 45.100 -0.159 0.000 0.939 56 G HN 0.424 nan 8.290 nan 0.000 0.513 57 G N -0.721 108.042 108.800 -0.060 0.000 3.182 57 G HA2 0.605 4.567 3.960 0.002 0.000 0.167 57 G HA3 0.605 4.567 3.960 0.002 0.000 0.167 57 G C 0.641 175.517 174.900 -0.040 0.000 1.537 57 G CA 0.389 45.459 45.100 -0.050 0.000 1.046 57 G HN 1.049 nan 8.290 nan 0.000 0.580 58 A N 0.000 122.805 122.820 -0.025 0.000 2.254 58 A HA 0.000 4.321 4.320 0.002 0.000 0.244 58 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 58 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486