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 1bpi_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 0.000 176.172 176.300 -0.213 0.000 0.893 1 R CA 0.000 55.980 56.100 -0.199 0.000 0.921 1 R CB 0.000 30.179 30.300 -0.201 0.000 0.687 2 P HA -0.088 nan 4.420 nan 0.000 0.266 2 P C 0.627 177.718 177.300 -0.348 0.000 1.162 2 P CA 0.283 63.164 63.100 -0.365 0.000 0.758 2 P CB 0.629 31.895 31.700 -0.724 0.000 0.774 3 D N 2.476 122.787 120.400 -0.148 0.000 2.133 3 D HA -0.265 4.377 4.640 0.004 0.000 0.195 3 D C 1.525 177.805 176.300 -0.033 0.000 0.997 3 D CA 1.702 55.672 54.000 -0.050 0.000 0.840 3 D CB -1.205 39.615 40.800 0.033 0.000 0.947 3 D HN 0.560 nan 8.370 nan 0.000 0.452 4 F N 0.454 120.424 119.950 0.033 0.000 2.365 4 F HA 0.063 4.593 4.527 0.004 0.000 0.300 4 F C 1.989 177.842 175.800 0.089 0.000 1.090 4 F CA -0.235 57.788 58.000 0.039 0.000 1.408 4 F CB -1.108 37.904 39.000 0.020 0.000 1.060 4 F HN -0.001 nan 8.300 nan 0.000 0.534 5 c N 1.357 119.745 118.600 -0.353 0.000 2.437 5 c HA 0.043 4.615 4.570 0.004 0.000 0.283 5 c C 2.557 176.749 174.090 0.169 0.000 1.424 5 c CA 0.474 56.770 56.329 -0.055 0.000 1.782 5 c CB -1.586 40.743 42.510 -0.302 0.000 1.833 5 c HN 0.599 nan 8.230 nan 0.000 0.532 6 L N -0.202 121.077 121.223 0.092 0.000 2.529 6 L HA 0.125 4.467 4.340 0.004 0.000 0.223 6 L C 0.866 177.804 176.870 0.114 0.000 1.113 6 L CA 0.449 55.359 54.840 0.116 0.000 0.861 6 L CB -0.396 41.701 42.059 0.063 0.000 1.012 6 L HN 0.239 nan 8.230 nan 0.000 0.461 7 E N 1.820 122.095 120.200 0.125 0.000 2.366 7 E HA 0.217 4.569 4.350 0.004 0.000 0.266 7 E C -2.093 174.554 176.600 0.078 0.000 1.051 7 E CA -2.051 54.403 56.400 0.090 0.000 0.884 7 E CB 0.384 30.136 29.700 0.086 0.000 1.006 7 E HN -0.059 nan 8.360 nan 0.000 0.417 8 P HA 0.132 nan 4.420 nan 0.000 0.269 8 P C -2.433 174.768 177.300 -0.164 0.000 1.215 8 P CA -1.141 61.926 63.100 -0.056 0.000 0.780 8 P CB -0.489 31.182 31.700 -0.049 0.000 0.898 9 P HA 0.083 nan 4.420 nan 0.000 0.271 9 P C -1.240 175.814 177.300 -0.411 0.000 1.218 9 P CA 0.156 62.770 63.100 -0.810 0.000 0.780 9 P CB 0.269 30.811 31.700 -1.931 0.000 0.901 10 Y N 1.399 121.497 120.300 -0.338 0.000 2.388 10 Y HA 0.240 4.793 4.550 0.004 0.000 0.328 10 Y C 1.284 177.341 175.900 0.262 0.000 0.963 10 Y CA -0.087 58.004 58.100 -0.016 0.000 1.240 10 Y CB 0.993 39.458 38.460 0.008 0.000 1.118 10 Y HN 0.272 nan 8.280 nan 0.000 0.484 11 T N 3.819 118.334 114.554 -0.065 0.000 2.777 11 T HA 0.223 4.575 4.350 0.004 0.000 0.266 11 T C 0.843 175.373 174.700 -0.283 0.000 1.040 11 T CA 1.436 63.538 62.100 0.002 0.000 1.141 11 T CB -0.757 68.085 68.868 -0.043 0.000 0.868 11 T HN 1.147 nan 8.240 nan 0.000 0.444 12 G N 1.486 109.745 108.800 -0.901 0.000 2.760 12 G HA2 -0.136 3.826 3.960 0.004 0.000 0.246 12 G HA3 -0.136 3.826 3.960 0.004 0.000 0.246 12 G C -2.171 172.535 174.900 -0.323 0.000 1.359 12 G CA -0.239 44.375 45.100 -0.810 0.000 0.861 12 G HN 0.220 nan 8.290 nan 0.000 0.541 13 P HA 0.271 nan 4.420 nan 0.000 0.261 13 P C 0.713 177.956 177.300 -0.094 0.000 1.268 13 P CA 0.301 63.346 63.100 -0.091 0.000 0.833 13 P CB 0.175 31.864 31.700 -0.019 0.000 1.231 14 c N 1.069 119.592 118.600 -0.128 0.000 2.422 14 c HA 0.353 4.925 4.570 0.004 0.000 0.364 14 c C 1.548 175.543 174.090 -0.158 0.000 1.251 14 c CA -0.276 55.971 56.329 -0.137 0.000 2.441 14 c CB 0.770 43.184 42.510 -0.159 0.000 2.393 14 c HN 0.112 nan 8.230 nan 0.000 0.606 15 K N 0.729 121.049 120.400 -0.134 0.000 2.478 15 K HA 0.263 4.586 4.320 0.004 0.000 0.205 15 K C 0.472 176.998 176.600 -0.123 0.000 1.033 15 K CA 0.008 56.227 56.287 -0.114 0.000 1.091 15 K CB 0.048 32.500 32.500 -0.080 0.000 0.844 15 K HN 0.731 nan 8.250 nan 0.000 0.507 16 A N 1.360 124.083 122.820 -0.162 0.000 2.429 16 A HA 0.251 4.574 4.320 0.004 0.000 0.242 16 A C -0.014 177.476 177.584 -0.157 0.000 1.088 16 A CA 0.037 51.979 52.037 -0.157 0.000 0.784 16 A CB 0.282 19.165 19.000 -0.196 0.000 1.038 16 A HN 0.265 nan 8.150 nan 0.000 0.501 17 R N 0.703 121.130 120.500 -0.121 0.000 2.363 17 R HA 0.396 4.738 4.340 0.004 0.000 0.297 17 R C -1.439 174.800 176.300 -0.102 0.000 1.208 17 R CA 0.040 56.074 56.100 -0.110 0.000 1.121 17 R CB 0.712 30.965 30.300 -0.079 0.000 1.124 17 R HN 0.633 nan 8.270 nan 0.000 0.561 18 I N 4.146 124.645 120.570 -0.118 0.000 2.330 18 I HA 0.258 4.431 4.170 0.004 0.000 0.289 18 I C 0.157 176.209 176.117 -0.107 0.000 1.001 18 I CA -0.880 60.378 61.300 -0.069 0.000 1.193 18 I CB 1.295 39.299 38.000 0.007 0.000 1.345 18 I HN 0.264 nan 8.210 nan 0.000 0.461 19 I N 6.964 127.468 120.570 -0.110 0.000 2.452 19 I HA 0.281 4.453 4.170 0.004 0.000 0.287 19 I C 0.491 176.501 176.117 -0.179 0.000 1.079 19 I CA 0.123 61.322 61.300 -0.169 0.000 1.387 19 I CB -0.153 37.772 38.000 -0.125 0.000 1.404 19 I HN 0.527 nan 8.210 nan 0.000 0.522 20 R N 4.859 125.171 120.500 -0.314 0.000 2.912 20 R HA 0.491 4.833 4.340 0.004 0.000 0.262 20 R C -1.172 175.151 176.300 0.038 0.000 1.057 20 R CA -0.983 55.029 56.100 -0.146 0.000 0.981 20 R CB 1.636 31.783 30.300 -0.254 0.000 1.201 20 R HN 0.290 nan 8.270 nan 0.000 0.484 21 Y N 0.667 121.182 120.300 0.358 0.000 2.352 21 Y HA 0.388 4.940 4.550 0.003 0.000 0.326 21 Y C 0.290 176.666 175.900 0.794 0.000 1.166 21 Y CA -0.244 58.153 58.100 0.495 0.000 1.182 21 Y CB 0.985 39.639 38.460 0.325 0.000 1.216 21 Y HN 0.438 nan 8.280 nan 0.000 0.474 22 F N 0.438 120.780 119.950 0.653 0.000 2.603 22 F HA 0.512 5.041 4.527 0.003 0.000 0.317 22 F C -1.825 174.221 175.800 0.410 0.000 1.066 22 F CA -2.158 56.126 58.000 0.473 0.000 0.941 22 F CB 0.613 39.652 39.000 0.065 0.000 1.291 22 F HN 0.362 nan 8.300 nan 0.000 0.472 23 Y N 3.249 123.650 120.300 0.169 0.000 2.436 23 Y HA 0.316 4.870 4.550 0.006 0.000 0.343 23 Y C -0.046 175.758 175.900 -0.161 0.000 1.008 23 Y CA -0.451 57.600 58.100 -0.082 0.000 1.241 23 Y CB 0.299 38.778 38.460 0.031 0.000 1.153 23 Y HN 0.764 nan 8.280 nan 0.000 0.521 24 N N 5.082 123.272 118.700 -0.850 0.000 2.521 24 N HA 0.178 4.921 4.740 0.004 0.000 0.236 24 N C 0.352 175.455 175.510 -0.678 0.000 1.067 24 N CA 0.442 53.171 53.050 -0.536 0.000 0.939 24 N CB 1.097 39.290 38.487 -0.490 0.000 1.201 24 N HN 0.849 nan 8.380 nan 0.000 0.511 25 A N 4.206 126.786 122.820 -0.399 0.000 2.015 25 A HA -0.101 4.222 4.320 0.004 0.000 0.219 25 A C 2.055 179.553 177.584 -0.143 0.000 1.163 25 A CA 0.995 52.879 52.037 -0.255 0.000 0.646 25 A CB -0.255 18.809 19.000 0.106 0.000 0.806 25 A HN 0.721 nan 8.150 nan 0.000 0.448 26 K N -0.237 120.101 120.400 -0.104 0.000 2.057 26 K HA -0.039 4.284 4.320 0.004 0.000 0.206 26 K C 1.953 178.501 176.600 -0.086 0.000 1.050 26 K CA 1.183 57.435 56.287 -0.058 0.000 0.935 26 K CB -0.232 32.255 32.500 -0.023 0.000 0.715 26 K HN 0.371 nan 8.250 nan 0.000 0.439 27 A N -0.050 122.683 122.820 -0.145 0.000 2.081 27 A HA 0.182 4.505 4.320 0.004 0.000 0.214 27 A C 1.388 178.873 177.584 -0.165 0.000 1.158 27 A CA 0.959 52.914 52.037 -0.138 0.000 0.724 27 A CB -0.242 18.669 19.000 -0.149 0.000 0.826 27 A HN 0.533 nan 8.150 nan 0.000 0.463 28 G N -1.371 107.264 108.800 -0.276 0.000 2.147 28 G HA2 -0.191 3.772 3.960 0.004 0.000 0.244 28 G HA3 -0.191 3.772 3.960 0.004 0.000 0.244 28 G C -0.126 174.652 174.900 -0.204 0.000 1.005 28 G CA 0.554 45.537 45.100 -0.194 0.000 0.713 28 G HN 0.558 nan 8.290 nan 0.000 0.515 29 L N -0.862 120.128 121.223 -0.388 0.000 2.445 29 L HA 0.485 4.827 4.340 0.004 0.000 0.262 29 L C 0.424 177.104 176.870 -0.317 0.000 0.974 29 L CA -1.277 53.432 54.840 -0.218 0.000 0.822 29 L CB 2.226 44.194 42.059 -0.152 0.000 1.339 29 L HN 0.134 nan 8.230 nan 0.000 0.409 30 c N 1.837 120.377 118.600 -0.100 0.000 2.585 30 c HA 0.438 5.011 4.570 0.004 0.000 0.406 30 c C 0.264 174.374 174.090 0.033 0.000 1.312 30 c CA -0.325 55.976 56.329 -0.048 0.000 1.924 30 c CB 0.114 42.612 42.510 -0.019 0.000 2.578 30 c HN 0.688 nan 8.230 nan 0.000 0.580 31 Q N 0.537 120.311 119.800 -0.043 0.000 2.495 31 Q HA 0.520 4.863 4.340 0.004 0.000 0.287 31 Q C -0.334 175.766 176.000 0.166 0.000 1.078 31 Q CA -0.575 55.248 55.803 0.035 0.000 0.793 31 Q CB 2.030 30.678 28.738 -0.149 0.000 1.459 31 Q HN 0.788 nan 8.270 nan 0.000 0.422 32 T N -1.136 113.458 114.554 0.067 0.000 2.904 32 T HA 0.641 4.994 4.350 0.004 0.000 0.290 32 T C -0.414 174.544 174.700 0.429 0.000 1.018 32 T CA -0.389 61.738 62.100 0.046 0.000 1.075 32 T CB 0.280 69.043 68.868 -0.174 0.000 0.986 32 T HN 0.459 nan 8.240 nan 0.000 0.523 33 F N -0.363 119.673 119.950 0.143 0.000 2.685 33 F HA 0.739 5.268 4.527 0.003 0.000 0.315 33 F C -1.759 174.060 175.800 0.032 0.000 1.126 33 F CA -1.907 56.129 58.000 0.061 0.000 0.950 33 F CB 0.812 39.764 39.000 -0.079 0.000 1.360 33 F HN 0.435 nan 8.300 nan 0.000 0.469 34 V N 2.922 122.747 119.914 -0.148 0.000 2.350 34 V HA 0.255 4.378 4.120 0.004 0.000 0.276 34 V C -1.097 174.874 176.094 -0.206 0.000 1.028 34 V CA -0.589 61.580 62.300 -0.219 0.000 0.860 34 V CB 0.521 32.299 31.823 -0.075 0.000 0.990 34 V HN 0.765 nan 8.190 nan 0.000 0.453 35 Y N 3.546 123.551 120.300 -0.490 0.000 2.320 35 Y HA 0.623 5.175 4.550 0.003 0.000 0.334 35 Y C 1.167 176.975 175.900 -0.153 0.000 1.055 35 Y CA -0.884 57.051 58.100 -0.274 0.000 1.143 35 Y CB 1.896 40.156 38.460 -0.332 0.000 1.193 35 Y HN 0.610 nan 8.280 nan 0.000 0.477 36 G N 2.176 110.673 108.800 -0.505 0.000 2.813 36 G HA2 0.297 4.260 3.960 0.004 0.000 0.209 36 G HA3 0.297 4.260 3.960 0.004 0.000 0.209 36 G C 1.011 175.483 174.900 -0.713 0.000 1.150 36 G CA 0.285 45.093 45.100 -0.486 0.000 0.785 36 G HN 1.652 nan 8.290 nan 0.000 0.535 37 G N -1.669 106.247 108.800 -1.472 0.000 2.179 37 G HA2 -0.178 3.784 3.960 0.004 0.000 0.220 37 G HA3 -0.178 3.784 3.960 0.004 0.000 0.220 37 G C 0.366 175.023 174.900 -0.405 0.000 0.990 37 G CA 0.417 44.987 45.100 -0.883 0.000 0.646 37 G HN 1.539 nan 8.290 nan 0.000 0.517 38 c N -2.073 116.349 118.600 -0.297 0.000 3.090 38 c HA 0.849 5.421 4.570 0.004 0.000 0.305 38 c C 0.839 175.069 174.090 0.233 0.000 1.292 38 c CA -0.255 56.102 56.329 0.047 0.000 1.482 38 c CB 1.499 44.009 42.510 0.001 0.000 1.897 38 c HN 1.124 nan 8.230 nan 0.000 0.469 39 R N 0.173 120.818 120.500 0.241 0.000 3.422 39 R HA -0.111 4.232 4.340 0.004 0.000 0.267 39 R C 0.505 177.029 176.300 0.375 0.000 1.074 39 R CA 0.810 57.065 56.100 0.260 0.000 0.718 39 R CB -2.062 28.387 30.300 0.248 0.000 1.157 39 R HN 1.475 nan 8.270 nan 0.000 0.440 40 A N 1.249 124.267 122.820 0.331 0.000 2.555 40 A HA 0.153 4.476 4.320 0.004 0.000 0.233 40 A C 0.730 178.348 177.584 0.057 0.000 1.060 40 A CA 0.522 52.640 52.037 0.135 0.000 0.759 40 A CB 0.390 19.264 19.000 -0.210 0.000 0.995 40 A HN 0.336 nan 8.150 nan 0.000 0.506 41 K N 0.502 120.919 120.400 0.029 0.000 2.240 41 K HA 0.364 4.687 4.320 0.004 0.000 0.237 41 K C 1.038 177.539 176.600 -0.164 0.000 1.027 41 K CA -0.847 55.385 56.287 -0.092 0.000 0.937 41 K CB 0.831 33.267 32.500 -0.106 0.000 1.171 41 K HN 0.659 nan 8.250 nan 0.000 0.479 42 R N 0.513 120.883 120.500 -0.217 0.000 2.119 42 R HA -0.046 4.297 4.340 0.004 0.000 0.222 42 R C 0.739 176.855 176.300 -0.306 0.000 1.088 42 R CA 0.654 56.519 56.100 -0.392 0.000 0.984 42 R CB -0.169 29.672 30.300 -0.765 0.000 0.884 42 R HN 0.382 nan 8.270 nan 0.000 0.447 43 N N 2.026 120.709 118.700 -0.029 0.000 3.178 43 N HA -0.041 4.701 4.740 0.004 0.000 0.300 43 N C -1.381 174.119 175.510 -0.017 0.000 1.242 43 N CA 0.153 53.275 53.050 0.119 0.000 1.192 43 N CB -0.340 38.326 38.487 0.297 0.000 1.463 43 N HN 0.081 nan 8.380 nan 0.000 0.539 44 N N 2.176 120.600 118.700 -0.460 0.000 2.616 44 N HA 0.193 4.936 4.740 0.004 0.000 0.281 44 N C -1.969 173.267 175.510 -0.458 0.000 1.145 44 N CA -0.241 52.732 53.050 -0.129 0.000 0.919 44 N CB 0.231 38.642 38.487 -0.128 0.000 1.509 44 N HN -0.039 nan 8.380 nan 0.000 0.537 45 F N 1.611 121.721 119.950 0.266 0.000 2.551 45 F HA 0.486 5.015 4.527 0.004 0.000 0.316 45 F C 1.561 177.489 175.800 0.212 0.000 1.089 45 F CA -0.769 57.356 58.000 0.207 0.000 0.915 45 F CB 2.241 41.370 39.000 0.215 0.000 1.186 45 F HN 0.250 nan 8.300 nan 0.000 0.456 46 K N 0.341 120.935 120.400 0.324 0.000 2.418 46 K HA 0.100 4.423 4.320 0.004 0.000 0.195 46 K C 0.101 176.876 176.600 0.293 0.000 1.035 46 K CA 0.528 56.960 56.287 0.241 0.000 1.003 46 K CB 0.240 32.831 32.500 0.151 0.000 0.793 46 K HN 0.623 nan 8.250 nan 0.000 0.494 47 S N -1.815 114.055 115.700 0.283 0.000 2.564 47 S HA 0.539 5.012 4.470 0.004 0.000 0.274 47 S C 0.573 175.068 174.600 -0.175 0.000 1.124 47 S CA -0.611 57.666 58.200 0.128 0.000 0.869 47 S CB 1.947 65.175 63.200 0.047 0.000 1.105 47 S HN -0.005 nan 8.310 nan 0.000 0.472 48 A N 1.233 123.660 122.820 -0.656 0.000 1.933 48 A HA -0.029 4.294 4.320 0.004 0.000 0.218 48 A C 1.782 179.120 177.584 -0.411 0.000 1.175 48 A CA 1.925 53.438 52.037 -0.875 0.000 0.628 48 A CB -1.074 17.448 19.000 -0.797 0.000 0.814 48 A HN 0.887 nan 8.150 nan 0.000 0.444 49 E N 0.421 120.472 120.200 -0.249 0.000 2.072 49 E HA -0.122 4.231 4.350 0.004 0.000 0.191 49 E C 1.579 178.070 176.600 -0.182 0.000 0.985 49 E CA 1.256 57.553 56.400 -0.172 0.000 0.801 49 E CB -0.233 29.407 29.700 -0.099 0.000 0.750 49 E HN 0.546 nan 8.360 nan 0.000 0.452 50 D N -0.158 120.156 120.400 -0.144 0.000 2.104 50 D HA -0.192 4.451 4.640 0.004 0.000 0.194 50 D C 2.008 178.028 176.300 -0.467 0.000 0.994 50 D CA 1.106 55.033 54.000 -0.122 0.000 0.830 50 D CB -0.736 40.133 40.800 0.115 0.000 0.959 50 D HN 0.244 nan 8.370 nan 0.000 0.452 51 c N 0.421 118.578 118.600 -0.737 0.000 2.429 51 c HA -0.131 4.442 4.570 0.004 0.000 0.277 51 c C 2.687 176.380 174.090 -0.661 0.000 1.262 51 c CA 1.136 56.723 56.329 -1.237 0.000 1.733 51 c CB -1.006 41.130 42.510 -0.623 0.000 2.010 51 c HN 0.289 nan 8.230 nan 0.000 0.483 52 M N 0.751 120.115 119.600 -0.393 0.000 2.175 52 M HA -0.036 4.447 4.480 0.004 0.000 0.264 52 M C 2.294 178.445 176.300 -0.248 0.000 1.063 52 M CA 1.754 56.898 55.300 -0.260 0.000 1.119 52 M CB -0.812 31.676 32.600 -0.186 0.000 1.377 52 M HN 0.322 nan 8.290 nan 0.000 0.415 53 R N -1.200 119.163 120.500 -0.228 0.000 2.092 53 R HA -0.067 4.276 4.340 0.004 0.000 0.231 53 R C 1.711 177.918 176.300 -0.154 0.000 1.119 53 R CA 1.960 57.969 56.100 -0.153 0.000 0.970 53 R CB -0.266 29.972 30.300 -0.103 0.000 0.864 53 R HN 0.456 nan 8.270 nan 0.000 0.440 54 T N -1.552 112.881 114.554 -0.202 0.000 2.894 54 T HA -0.037 4.316 4.350 0.004 0.000 0.258 54 T C 1.523 176.099 174.700 -0.206 0.000 1.043 54 T CA 0.870 62.918 62.100 -0.087 0.000 1.141 54 T CB 0.150 69.093 68.868 0.124 0.000 0.873 54 T HN 0.319 nan 8.240 nan 0.000 0.449 55 c N 0.862 119.233 118.600 -0.382 0.000 3.403 55 c HA 0.430 5.003 4.570 0.004 0.000 0.317 55 c C 2.606 176.184 174.090 -0.852 0.000 1.346 55 c CA -0.668 55.276 56.329 -0.642 0.000 1.743 55 c CB -0.547 41.558 42.510 -0.675 0.000 2.308 55 c HN 0.644 nan 8.230 nan 0.000 0.675 56 G N 0.394 108.886 108.800 -0.513 0.000 2.920 56 G HA2 0.448 4.411 3.960 0.004 0.000 0.208 56 G HA3 0.448 4.411 3.960 0.004 0.000 0.208 56 G C 0.856 175.627 174.900 -0.215 0.000 1.159 56 G CA 1.023 45.925 45.100 -0.329 0.000 0.784 56 G HN 0.908 nan 8.290 nan 0.000 0.535 57 G N -1.032 107.635 108.800 -0.222 0.000 2.660 57 G HA2 0.364 4.327 3.960 0.004 0.000 0.247 57 G HA3 0.364 4.327 3.960 0.004 0.000 0.247 57 G C 0.307 175.149 174.900 -0.096 0.000 1.328 57 G CA -0.349 44.665 45.100 -0.143 0.000 0.884 57 G HN 1.229 nan 8.290 nan 0.000 0.531 58 A N 0.000 122.778 122.820 -0.069 0.000 2.254 58 A HA 0.000 4.323 4.320 0.004 0.000 0.244 58 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 58 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486