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 7pti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLA QTFVYGGcRA KRNNFKSAED DATA SEQUENCE AMRTcGGA 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 0.000 176.177 176.300 -0.205 0.000 0.893 1 R CA 0.000 55.992 56.100 -0.180 0.000 0.921 1 R CB 0.000 30.157 30.300 -0.239 0.000 0.687 2 P HA 0.076 nan 4.420 nan 0.000 0.265 2 P C -0.156 176.913 177.300 -0.385 0.000 1.187 2 P CA -0.179 62.690 63.100 -0.385 0.000 0.766 2 P CB 0.509 31.751 31.700 -0.764 0.000 0.820 3 D N 1.317 121.623 120.400 -0.156 0.000 2.218 3 D HA -0.129 4.513 4.640 0.004 0.000 0.204 3 D C 1.544 177.831 176.300 -0.020 0.000 0.976 3 D CA 1.203 55.169 54.000 -0.057 0.000 0.853 3 D CB -0.078 40.727 40.800 0.009 0.000 0.939 3 D HN 0.508 nan 8.370 nan 0.000 0.481 4 F N 0.377 120.348 119.950 0.036 0.000 2.451 4 F HA -0.023 4.506 4.527 0.004 0.000 0.299 4 F C 2.105 177.966 175.800 0.102 0.000 1.101 4 F CA -0.102 57.924 58.000 0.044 0.000 1.436 4 F CB -1.241 37.771 39.000 0.020 0.000 1.074 4 F HN -0.090 nan 8.300 nan 0.000 0.553 5 c N 1.365 119.771 118.600 -0.323 0.000 2.432 5 c HA -0.006 4.567 4.570 0.004 0.000 0.282 5 c C 2.658 176.842 174.090 0.157 0.000 1.388 5 c CA 0.578 56.875 56.329 -0.053 0.000 1.777 5 c CB -1.453 40.877 42.510 -0.300 0.000 1.882 5 c HN 0.592 nan 8.230 nan 0.000 0.520 6 L N 0.981 122.258 121.223 0.090 0.000 2.558 6 L HA 0.067 4.409 4.340 0.004 0.000 0.225 6 L C 1.143 178.081 176.870 0.114 0.000 1.128 6 L CA 0.331 55.234 54.840 0.106 0.000 0.868 6 L CB -0.589 41.503 42.059 0.055 0.000 1.006 6 L HN 0.565 nan 8.230 nan 0.000 0.454 7 E N 1.539 121.820 120.200 0.135 0.000 2.331 7 E HA 0.275 4.628 4.350 0.004 0.000 0.272 7 E C -2.379 174.267 176.600 0.077 0.000 1.036 7 E CA -2.199 54.259 56.400 0.096 0.000 0.864 7 E CB 0.262 30.015 29.700 0.088 0.000 1.035 7 E HN -0.092 nan 8.360 nan 0.000 0.408 8 P HA 0.109 nan 4.420 nan 0.000 0.270 8 P C -2.364 174.794 177.300 -0.238 0.000 1.223 8 P CA -1.273 61.769 63.100 -0.097 0.000 0.785 8 P CB -0.434 31.215 31.700 -0.085 0.000 0.923 9 P HA 0.065 nan 4.420 nan 0.000 0.271 9 P C -1.196 175.820 177.300 -0.474 0.000 1.216 9 P CA 0.290 62.799 63.100 -0.986 0.000 0.776 9 P CB 0.166 30.687 31.700 -1.965 0.000 0.881 10 Y N 1.657 121.702 120.300 -0.425 0.000 2.345 10 Y HA 0.250 4.803 4.550 0.004 0.000 0.331 10 Y C 1.224 177.249 175.900 0.208 0.000 0.959 10 Y CA -0.126 57.930 58.100 -0.074 0.000 1.204 10 Y CB 1.131 39.570 38.460 -0.034 0.000 1.135 10 Y HN 0.269 nan 8.280 nan 0.000 0.477 11 T N 3.774 118.239 114.554 -0.150 0.000 2.770 11 T HA 0.272 4.625 4.350 0.004 0.000 0.263 11 T C 0.685 175.200 174.700 -0.309 0.000 1.039 11 T CA 1.467 63.559 62.100 -0.015 0.000 1.142 11 T CB -0.765 68.080 68.868 -0.039 0.000 0.868 11 T HN 1.180 nan 8.240 nan 0.000 0.435 12 G N 1.342 109.581 108.800 -0.935 0.000 2.707 12 G HA2 -0.086 3.877 3.960 0.004 0.000 0.686 12 G HA3 -0.086 3.877 3.960 0.004 0.000 0.686 12 G C -2.179 172.547 174.900 -0.289 0.000 1.315 12 G CA -0.330 44.347 45.100 -0.704 0.000 0.832 12 G HN 0.159 nan 8.290 nan 0.000 0.573 13 P HA 0.188 nan 4.420 nan 0.000 0.240 13 P C 1.011 178.260 177.300 -0.085 0.000 1.190 13 P CA 0.548 63.602 63.100 -0.077 0.000 0.781 13 P CB 0.090 31.785 31.700 -0.009 0.000 0.931 14 c N 1.646 120.177 118.600 -0.114 0.000 2.595 14 c HA 0.197 4.770 4.570 0.004 0.000 0.384 14 c C 1.789 175.792 174.090 -0.146 0.000 1.289 14 c CA -0.323 55.930 56.329 -0.126 0.000 2.372 14 c CB 0.397 42.817 42.510 -0.150 0.000 2.593 14 c HN 0.227 nan 8.230 nan 0.000 0.639 15 K N 0.921 121.249 120.400 -0.121 0.000 2.437 15 K HA 0.255 4.577 4.320 0.004 0.000 0.205 15 K C 0.459 176.988 176.600 -0.119 0.000 1.026 15 K CA 0.090 56.312 56.287 -0.109 0.000 1.153 15 K CB -0.153 32.302 32.500 -0.075 0.000 0.863 15 K HN 0.672 nan 8.250 nan 0.000 0.502 16 A N 1.749 124.473 122.820 -0.160 0.000 2.296 16 A HA 0.347 4.669 4.320 0.004 0.000 0.264 16 A C -0.029 177.459 177.584 -0.159 0.000 1.097 16 A CA -0.369 51.576 52.037 -0.153 0.000 0.811 16 A CB 0.368 19.261 19.000 -0.178 0.000 1.072 16 A HN 0.291 nan 8.150 nan 0.000 0.495 17 R N 0.455 120.879 120.500 -0.128 0.000 2.477 17 R HA 0.356 4.699 4.340 0.004 0.000 0.285 17 R C -1.531 174.704 176.300 -0.108 0.000 1.415 17 R CA 0.031 56.064 56.100 -0.113 0.000 1.446 17 R CB 0.515 30.768 30.300 -0.079 0.000 1.110 17 R HN 0.605 nan 8.270 nan 0.000 0.590 18 I N 3.451 123.943 120.570 -0.131 0.000 2.304 18 I HA 0.269 4.442 4.170 0.004 0.000 0.291 18 I C 0.456 176.502 176.117 -0.118 0.000 1.018 18 I CA -0.503 60.748 61.300 -0.083 0.000 1.260 18 I CB 1.256 39.251 38.000 -0.009 0.000 1.390 18 I HN 0.299 nan 8.210 nan 0.000 0.475 19 I N 7.088 127.592 120.570 -0.109 0.000 2.452 19 I HA 0.245 4.418 4.170 0.004 0.000 0.287 19 I C 0.418 176.427 176.117 -0.181 0.000 1.079 19 I CA -0.132 61.066 61.300 -0.170 0.000 1.387 19 I CB 0.059 37.983 38.000 -0.127 0.000 1.404 19 I HN 0.524 nan 8.210 nan 0.000 0.522 20 R N 4.963 125.251 120.500 -0.353 0.000 2.930 20 R HA 0.530 4.872 4.340 0.004 0.000 0.257 20 R C -1.350 174.917 176.300 -0.055 0.000 1.107 20 R CA -1.097 54.883 56.100 -0.201 0.000 0.999 20 R CB 1.805 31.928 30.300 -0.294 0.000 1.209 20 R HN 0.332 nan 8.270 nan 0.000 0.486 21 Y N 0.533 121.030 120.300 0.327 0.000 2.387 21 Y HA 0.422 4.973 4.550 0.003 0.000 0.336 21 Y C 0.192 176.566 175.900 0.789 0.000 1.067 21 Y CA -0.476 57.910 58.100 0.476 0.000 1.114 21 Y CB 1.285 39.927 38.460 0.304 0.000 1.208 21 Y HN 0.455 nan 8.280 nan 0.000 0.458 22 F N 0.366 120.715 119.950 0.665 0.000 2.611 22 F HA 0.569 5.098 4.527 0.003 0.000 0.324 22 F C -1.641 174.421 175.800 0.438 0.000 1.061 22 F CA -1.844 56.468 58.000 0.520 0.000 0.954 22 F CB 1.062 40.124 39.000 0.104 0.000 1.301 22 F HN 0.410 nan 8.300 nan 0.000 0.482 23 Y N 2.798 123.245 120.300 0.246 0.000 2.336 23 Y HA 0.317 4.870 4.550 0.006 0.000 0.335 23 Y C -0.367 175.473 175.900 -0.100 0.000 1.046 23 Y CA -0.503 57.580 58.100 -0.028 0.000 1.198 23 Y CB 0.567 39.055 38.460 0.045 0.000 1.182 23 Y HN 0.757 nan 8.280 nan 0.000 0.502 24 N N 5.155 123.339 118.700 -0.859 0.000 2.527 24 N HA 0.206 4.948 4.740 0.004 0.000 0.236 24 N C 0.257 175.418 175.510 -0.582 0.000 0.999 24 N CA 0.297 53.068 53.050 -0.465 0.000 0.935 24 N CB 1.304 39.522 38.487 -0.450 0.000 1.132 24 N HN 0.874 nan 8.380 nan 0.000 0.511 25 A N 4.378 127.047 122.820 -0.251 0.000 2.070 25 A HA -0.117 4.206 4.320 0.004 0.000 0.220 25 A C 2.053 179.604 177.584 -0.056 0.000 1.159 25 A CA 0.962 52.956 52.037 -0.072 0.000 0.656 25 A CB -0.298 18.799 19.000 0.162 0.000 0.800 25 A HN 0.660 nan 8.150 nan 0.000 0.453 26 K N -0.018 120.351 120.400 -0.052 0.000 2.062 26 K HA -0.007 4.316 4.320 0.004 0.000 0.205 26 K C 2.010 178.575 176.600 -0.059 0.000 1.051 26 K CA 1.372 57.643 56.287 -0.027 0.000 0.941 26 K CB -0.291 32.210 32.500 0.002 0.000 0.719 26 K HN 0.372 nan 8.250 nan 0.000 0.440 27 A N -0.254 122.498 122.820 -0.114 0.000 2.030 27 A HA 0.177 4.499 4.320 0.004 0.000 0.215 27 A C 1.344 178.835 177.584 -0.156 0.000 1.164 27 A CA 1.234 53.198 52.037 -0.122 0.000 0.697 27 A CB -0.236 18.682 19.000 -0.136 0.000 0.827 27 A HN 0.485 nan 8.150 nan 0.000 0.457 28 G N -1.322 107.322 108.800 -0.260 0.000 2.147 28 G HA2 -0.189 3.773 3.960 0.004 0.000 0.244 28 G HA3 -0.189 3.773 3.960 0.004 0.000 0.244 28 G C -0.119 174.653 174.900 -0.214 0.000 1.005 28 G CA 0.555 45.539 45.100 -0.193 0.000 0.713 28 G HN 0.550 nan 8.290 nan 0.000 0.515 29 L N -0.678 120.297 121.223 -0.414 0.000 2.409 29 L HA 0.804 5.147 4.340 0.004 0.000 0.262 29 L C 0.581 177.210 176.870 -0.402 0.000 0.992 29 L CA -0.911 53.757 54.840 -0.287 0.000 0.817 29 L CB 2.166 44.119 42.059 -0.177 0.000 1.350 29 L HN 0.276 nan 8.230 nan 0.000 0.411 30 A N 2.260 124.976 122.820 -0.174 0.000 2.409 30 A HA 0.567 4.890 4.320 0.004 0.000 0.267 30 A C -0.473 177.105 177.584 -0.010 0.000 1.127 30 A CA 0.017 52.000 52.037 -0.091 0.000 0.795 30 A CB 0.351 19.309 19.000 -0.069 0.000 1.061 30 A HN 0.753 nan 8.150 nan 0.000 0.502 31 Q N 0.340 120.072 119.800 -0.113 0.000 2.451 31 Q HA 0.558 4.900 4.340 0.004 0.000 0.281 31 Q C -0.285 175.752 176.000 0.060 0.000 1.099 31 Q CA -0.839 54.925 55.803 -0.064 0.000 0.806 31 Q CB 2.189 30.798 28.738 -0.215 0.000 1.419 31 Q HN 0.830 nan 8.270 nan 0.000 0.427 32 T N -1.145 113.404 114.554 -0.009 0.000 2.913 32 T HA 0.715 5.067 4.350 0.004 0.000 0.287 32 T C -0.413 174.495 174.700 0.347 0.000 1.008 32 T CA -0.521 61.533 62.100 -0.076 0.000 1.067 32 T CB 0.364 69.058 68.868 -0.289 0.000 0.996 32 T HN 0.506 nan 8.240 nan 0.000 0.513 33 F N -0.787 119.229 119.950 0.109 0.000 2.664 33 F HA 0.743 5.272 4.527 0.003 0.000 0.317 33 F C -1.612 174.214 175.800 0.043 0.000 1.108 33 F CA -1.728 56.322 58.000 0.084 0.000 0.957 33 F CB 1.129 40.132 39.000 0.005 0.000 1.365 33 F HN 0.406 nan 8.300 nan 0.000 0.475 34 V N 3.010 122.862 119.914 -0.103 0.000 2.368 34 V HA 0.164 4.287 4.120 0.004 0.000 0.266 34 V C -0.981 174.993 176.094 -0.200 0.000 1.045 34 V CA -0.484 61.705 62.300 -0.184 0.000 0.899 34 V CB 0.372 32.157 31.823 -0.063 0.000 1.006 34 V HN 0.711 nan 8.190 nan 0.000 0.470 35 Y N 3.795 123.813 120.300 -0.470 0.000 2.320 35 Y HA 0.604 5.156 4.550 0.003 0.000 0.334 35 Y C 1.202 177.012 175.900 -0.149 0.000 1.055 35 Y CA -0.797 57.132 58.100 -0.285 0.000 1.143 35 Y CB 1.795 40.047 38.460 -0.346 0.000 1.193 35 Y HN 0.599 nan 8.280 nan 0.000 0.477 36 G N 2.494 110.980 108.800 -0.522 0.000 2.534 36 G HA2 0.230 4.193 3.960 0.004 0.000 0.217 36 G HA3 0.230 4.193 3.960 0.004 0.000 0.217 36 G C 1.085 175.576 174.900 -0.681 0.000 1.128 36 G CA 0.417 45.230 45.100 -0.478 0.000 0.784 36 G HN 1.716 nan 8.290 nan 0.000 0.542 37 G N -1.885 106.088 108.800 -1.377 0.000 2.195 37 G HA2 -0.179 3.784 3.960 0.004 0.000 0.224 37 G HA3 -0.179 3.784 3.960 0.004 0.000 0.224 37 G C 0.355 175.033 174.900 -0.370 0.000 0.990 37 G CA 0.444 45.050 45.100 -0.824 0.000 0.639 37 G HN 1.544 nan 8.290 nan 0.000 0.514 38 c N -1.917 116.520 118.600 -0.272 0.000 2.994 38 c HA 0.846 5.418 4.570 0.004 0.000 0.305 38 c C 0.796 175.041 174.090 0.258 0.000 1.251 38 c CA -0.343 56.027 56.329 0.067 0.000 1.478 38 c CB 1.563 44.082 42.510 0.014 0.000 1.922 38 c HN 1.153 nan 8.230 nan 0.000 0.472 39 R N -0.047 120.607 120.500 0.258 0.000 3.336 39 R HA -0.121 4.222 4.340 0.004 0.000 0.260 39 R C 0.418 176.950 176.300 0.387 0.000 1.032 39 R CA 0.884 57.147 56.100 0.271 0.000 0.693 39 R CB -2.135 28.327 30.300 0.270 0.000 1.134 39 R HN 1.481 nan 8.270 nan 0.000 0.433 40 A N 1.324 124.329 122.820 0.308 0.000 2.540 40 A HA 0.186 4.509 4.320 0.004 0.000 0.239 40 A C 0.724 178.322 177.584 0.024 0.000 1.061 40 A CA 0.450 52.525 52.037 0.063 0.000 0.758 40 A CB 0.416 19.262 19.000 -0.258 0.000 0.991 40 A HN 0.339 nan 8.150 nan 0.000 0.502 41 K N 0.708 121.109 120.400 0.001 0.000 2.419 41 K HA 0.346 4.668 4.320 0.004 0.000 0.246 41 K C 1.070 177.548 176.600 -0.203 0.000 1.037 41 K CA -0.816 55.404 56.287 -0.112 0.000 0.982 41 K CB 0.826 33.246 32.500 -0.132 0.000 1.283 41 K HN 0.689 nan 8.250 nan 0.000 0.500 42 R N 0.460 120.794 120.500 -0.278 0.000 2.115 42 R HA -0.047 4.295 4.340 0.004 0.000 0.226 42 R C 0.731 176.747 176.300 -0.472 0.000 1.100 42 R CA 0.628 56.420 56.100 -0.514 0.000 0.980 42 R CB -0.182 29.546 30.300 -0.953 0.000 0.875 42 R HN 0.357 nan 8.270 nan 0.000 0.445 43 N N 2.117 120.756 118.700 -0.101 0.000 3.103 43 N HA -0.056 4.686 4.740 0.004 0.000 0.305 43 N C -1.357 174.109 175.510 -0.074 0.000 1.232 43 N CA 0.251 53.358 53.050 0.096 0.000 1.190 43 N CB -0.388 38.292 38.487 0.322 0.000 1.461 43 N HN 0.102 nan 8.380 nan 0.000 0.538 44 N N 2.304 120.678 118.700 -0.543 0.000 2.697 44 N HA 0.181 4.924 4.740 0.004 0.000 0.271 44 N C -1.951 173.300 175.510 -0.431 0.000 1.149 44 N CA -0.271 52.700 53.050 -0.132 0.000 0.939 44 N CB 0.093 38.514 38.487 -0.110 0.000 1.534 44 N HN -0.052 nan 8.380 nan 0.000 0.556 45 F N 1.299 121.400 119.950 0.252 0.000 2.603 45 F HA 0.514 5.043 4.527 0.004 0.000 0.317 45 F C 1.588 177.511 175.800 0.206 0.000 1.066 45 F CA -0.837 57.279 58.000 0.193 0.000 0.941 45 F CB 1.953 41.075 39.000 0.204 0.000 1.291 45 F HN 0.229 nan 8.300 nan 0.000 0.472 46 K N 0.104 120.707 120.400 0.338 0.000 2.400 46 K HA 0.138 4.460 4.320 0.004 0.000 0.194 46 K C -0.089 176.688 176.600 0.295 0.000 1.033 46 K CA 0.470 56.912 56.287 0.259 0.000 1.021 46 K CB 0.279 32.875 32.500 0.161 0.000 0.808 46 K HN 0.643 nan 8.250 nan 0.000 0.505 47 S N -2.170 113.682 115.700 0.255 0.000 2.579 47 S HA 0.518 4.991 4.470 0.004 0.000 0.272 47 S C 0.426 174.860 174.600 -0.276 0.000 1.141 47 S CA -0.617 57.607 58.200 0.039 0.000 0.843 47 S CB 1.832 65.033 63.200 0.003 0.000 1.122 47 S HN -0.027 nan 8.310 nan 0.000 0.468 48 A N 1.116 123.496 122.820 -0.734 0.000 1.969 48 A HA 0.040 4.362 4.320 0.004 0.000 0.218 48 A C 1.677 179.026 177.584 -0.392 0.000 1.169 48 A CA 1.719 53.246 52.037 -0.849 0.000 0.635 48 A CB -1.036 17.457 19.000 -0.844 0.000 0.810 48 A HN 0.897 nan 8.150 nan 0.000 0.445 49 E N 0.787 120.831 120.200 -0.259 0.000 2.106 49 E HA -0.129 4.224 4.350 0.004 0.000 0.192 49 E C 1.379 177.871 176.600 -0.181 0.000 0.984 49 E CA 1.250 57.544 56.400 -0.177 0.000 0.806 49 E CB -0.230 29.404 29.700 -0.110 0.000 0.750 49 E HN 0.553 nan 8.360 nan 0.000 0.458 50 D N 0.582 120.885 120.400 -0.162 0.000 2.117 50 D HA -0.116 4.527 4.640 0.004 0.000 0.198 50 D C 1.937 177.955 176.300 -0.470 0.000 0.982 50 D CA 1.457 55.365 54.000 -0.153 0.000 0.828 50 D CB -0.300 40.525 40.800 0.041 0.000 0.967 50 D HN 0.210 nan 8.370 nan 0.000 0.464 51 A N 1.387 123.769 122.820 -0.731 0.000 1.873 51 A HA -0.209 4.113 4.320 0.004 0.000 0.218 51 A C 2.191 179.416 177.584 -0.598 0.000 1.193 51 A CA 1.726 53.053 52.037 -1.183 0.000 0.629 51 A CB -0.450 18.199 19.000 -0.585 0.000 0.826 51 A HN 0.094 nan 8.150 nan 0.000 0.447 52 M N -1.030 118.361 119.600 -0.348 0.000 2.132 52 M HA -0.075 4.408 4.480 0.004 0.000 0.263 52 M C 2.221 178.380 176.300 -0.235 0.000 1.065 52 M CA 1.870 57.038 55.300 -0.220 0.000 1.122 52 M CB -1.267 31.250 32.600 -0.139 0.000 1.365 52 M HN 0.631 nan 8.290 nan 0.000 0.411 53 R N -0.164 120.212 120.500 -0.207 0.000 2.105 53 R HA -0.125 4.218 4.340 0.004 0.000 0.239 53 R C 1.892 178.099 176.300 -0.155 0.000 1.135 53 R CA 2.104 58.116 56.100 -0.148 0.000 0.967 53 R CB -0.206 30.031 30.300 -0.106 0.000 0.861 53 R HN 0.292 nan 8.270 nan 0.000 0.442 54 T N -0.926 113.509 114.554 -0.198 0.000 2.770 54 T HA -0.071 4.282 4.350 0.004 0.000 0.263 54 T C 1.573 176.134 174.700 -0.232 0.000 1.039 54 T CA 1.339 63.368 62.100 -0.118 0.000 1.142 54 T CB -0.002 68.910 68.868 0.075 0.000 0.868 54 T HN 0.393 nan 8.240 nan 0.000 0.435 55 c N 0.673 119.009 118.600 -0.440 0.000 3.392 55 c HA 0.536 5.108 4.570 0.004 0.000 0.301 55 c C 1.767 175.259 174.090 -0.997 0.000 1.354 55 c CA -1.109 54.781 56.329 -0.732 0.000 1.732 55 c CB -0.650 41.262 42.510 -0.996 0.000 2.269 55 c HN 0.608 nan 8.230 nan 0.000 0.673 56 G N 0.125 108.518 108.800 -0.679 0.000 2.543 56 G HA2 0.656 4.619 3.960 0.004 0.000 0.267 56 G HA3 0.656 4.619 3.960 0.004 0.000 0.267 56 G C 0.068 174.845 174.900 -0.205 0.000 1.406 56 G CA 0.537 45.411 45.100 -0.377 0.000 1.048 56 G HN 0.630 nan 8.290 nan 0.000 0.548 57 G N -2.193 106.556 108.800 -0.085 0.000 2.474 57 G HA2 0.668 4.630 3.960 0.004 0.000 0.234 57 G HA3 0.668 4.630 3.960 0.004 0.000 0.234 57 G C -0.958 173.942 174.900 0.001 0.000 1.204 57 G CA 0.532 45.609 45.100 -0.039 0.000 0.939 57 G HN 1.569 nan 8.290 nan 0.000 0.491 58 A N 0.000 122.822 122.820 0.003 0.000 2.254 58 A HA 0.000 4.323 4.320 0.004 0.000 0.244 58 A CA 0.000 52.041 52.037 0.008 0.000 0.836 58 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486