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 3fp8_1_I 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 0.000 176.164 176.300 -0.227 0.000 0.893 1 R CA 0.000 55.984 56.100 -0.194 0.000 0.921 1 R CB 0.000 30.141 30.300 -0.265 0.000 0.687 2 P HA 0.060 nan 4.420 nan 0.000 0.267 2 P C -0.111 176.902 177.300 -0.478 0.000 1.200 2 P CA -0.023 62.796 63.100 -0.468 0.000 0.772 2 P CB 0.552 31.726 31.700 -0.877 0.000 0.855 3 D N 1.943 122.178 120.400 -0.274 0.000 2.123 3 D HA -0.246 4.394 4.640 0.001 0.000 0.196 3 D C 1.477 177.727 176.300 -0.083 0.000 0.992 3 D CA 1.492 55.418 54.000 -0.123 0.000 0.833 3 D CB -1.131 39.662 40.800 -0.011 0.000 0.954 3 D HN 0.525 nan 8.370 nan 0.000 0.455 4 F N 0.510 120.480 119.950 0.034 0.000 2.333 4 F HA 0.022 4.549 4.527 0.000 0.000 0.300 4 F C 2.002 177.859 175.800 0.094 0.000 1.083 4 F CA -0.232 57.792 58.000 0.040 0.000 1.395 4 F CB -1.229 37.783 39.000 0.019 0.000 1.056 4 F HN 0.014 nan 8.300 nan 0.000 0.529 5 c N 1.271 119.766 118.600 -0.175 0.000 2.432 5 c HA 0.024 4.594 4.570 0.001 0.000 0.282 5 c C 2.566 176.788 174.090 0.219 0.000 1.388 5 c CA 0.479 56.850 56.329 0.069 0.000 1.777 5 c CB -1.485 40.906 42.510 -0.198 0.000 1.882 5 c HN 0.584 nan 8.230 nan 0.000 0.520 6 L N 0.083 121.375 121.223 0.114 0.000 2.592 6 L HA 0.129 4.469 4.340 0.001 0.000 0.227 6 L C 0.695 177.634 176.870 0.115 0.000 1.127 6 L CA 0.456 55.373 54.840 0.128 0.000 0.884 6 L CB -0.358 41.740 42.059 0.065 0.000 1.065 6 L HN 0.279 nan 8.230 nan 0.000 0.457 7 E N 1.768 122.043 120.200 0.126 0.000 2.313 7 E HA 0.270 4.620 4.350 0.001 0.000 0.272 7 E C -2.104 174.538 176.600 0.070 0.000 1.038 7 E CA -2.142 54.309 56.400 0.084 0.000 0.863 7 E CB 0.553 30.297 29.700 0.073 0.000 1.060 7 E HN -0.066 nan 8.360 nan 0.000 0.402 8 P HA 0.126 nan 4.420 nan 0.000 0.272 8 P C -2.401 174.766 177.300 -0.222 0.000 1.223 8 P CA -1.117 61.933 63.100 -0.083 0.000 0.784 8 P CB -0.428 31.232 31.700 -0.067 0.000 0.923 9 P HA -0.015 nan 4.420 nan 0.000 0.265 9 P C -1.103 175.918 177.300 -0.465 0.000 1.193 9 P CA 0.405 62.903 63.100 -1.003 0.000 0.765 9 P CB 0.136 30.636 31.700 -2.000 0.000 0.823 10 Y N 2.229 122.290 120.300 -0.398 0.000 2.402 10 Y HA 0.210 4.760 4.550 0.000 0.000 0.332 10 Y C 1.376 177.426 175.900 0.250 0.000 0.960 10 Y CA -0.042 58.031 58.100 -0.045 0.000 1.228 10 Y CB 0.896 39.350 38.460 -0.009 0.000 1.120 10 Y HN 0.288 nan 8.280 nan 0.000 0.491 11 T N 3.906 118.388 114.554 -0.121 0.000 2.821 11 T HA 0.203 4.553 4.350 0.001 0.000 0.267 11 T C 0.765 175.302 174.700 -0.272 0.000 1.046 11 T CA 1.480 63.568 62.100 -0.020 0.000 1.139 11 T CB -0.770 68.059 68.868 -0.065 0.000 0.871 11 T HN 1.149 nan 8.240 nan 0.000 0.454 12 G N 1.316 109.585 108.800 -0.885 0.000 2.756 12 G HA2 -0.120 3.840 3.960 0.001 0.000 0.678 12 G HA3 -0.120 3.840 3.960 0.001 0.000 0.678 12 G C -2.005 172.708 174.900 -0.311 0.000 1.349 12 G CA -0.291 44.406 45.100 -0.672 0.000 0.847 12 G HN 0.149 nan 8.290 nan 0.000 0.548 13 P HA 0.129 nan 4.420 nan 0.000 0.227 13 P C 1.136 178.374 177.300 -0.104 0.000 1.161 13 P CA 0.841 63.888 63.100 -0.088 0.000 0.788 13 P CB 0.075 31.764 31.700 -0.019 0.000 0.822 14 c N 1.169 119.685 118.600 -0.139 0.000 2.700 14 c HA 0.155 4.726 4.570 0.001 0.000 0.397 14 c C 1.668 175.659 174.090 -0.166 0.000 1.301 14 c CA -0.015 56.223 56.329 -0.152 0.000 2.219 14 c CB -0.267 42.129 42.510 -0.190 0.000 2.699 14 c HN 0.220 nan 8.230 nan 0.000 0.669 15 K N 0.958 121.278 120.400 -0.133 0.000 2.576 15 K HA 0.325 4.645 4.320 0.001 0.000 0.209 15 K C 0.384 176.914 176.600 -0.117 0.000 1.049 15 K CA -0.100 56.118 56.287 -0.116 0.000 1.140 15 K CB 0.352 32.804 32.500 -0.081 0.000 0.871 15 K HN 0.735 nan 8.250 nan 0.000 0.479 16 A N 1.445 124.173 122.820 -0.153 0.000 2.246 16 A HA 0.372 4.693 4.320 0.001 0.000 0.291 16 A C -0.279 177.220 177.584 -0.141 0.000 1.103 16 A CA -0.454 51.502 52.037 -0.135 0.000 0.844 16 A CB 0.467 19.377 19.000 -0.149 0.000 1.136 16 A HN 0.320 nan 8.150 nan 0.000 0.500 17 R N 1.152 121.586 120.500 -0.110 0.000 2.396 17 R HA 0.387 4.727 4.340 0.001 0.000 0.292 17 R C -1.475 174.768 176.300 -0.096 0.000 1.240 17 R CA -0.369 55.670 56.100 -0.100 0.000 1.270 17 R CB 0.050 30.308 30.300 -0.071 0.000 1.108 17 R HN 0.563 nan 8.270 nan 0.000 0.573 18 I N 5.712 126.212 120.570 -0.116 0.000 2.330 18 I HA 0.271 4.442 4.170 0.001 0.000 0.289 18 I C 0.353 176.401 176.117 -0.115 0.000 1.001 18 I CA -1.107 60.150 61.300 -0.072 0.000 1.193 18 I CB 1.353 39.351 38.000 -0.004 0.000 1.345 18 I HN 0.421 nan 8.210 nan 0.000 0.461 19 I N 6.892 127.393 120.570 -0.114 0.000 2.452 19 I HA 0.250 4.420 4.170 0.001 0.000 0.287 19 I C 0.691 176.684 176.117 -0.206 0.000 1.079 19 I CA 0.072 61.259 61.300 -0.188 0.000 1.387 19 I CB -0.073 37.843 38.000 -0.140 0.000 1.404 19 I HN 0.431 nan 8.210 nan 0.000 0.522 20 R N 5.147 125.420 120.500 -0.378 0.000 2.888 20 R HA 0.522 4.863 4.340 0.001 0.000 0.264 20 R C -1.265 175.003 176.300 -0.054 0.000 1.045 20 R CA -0.948 55.025 56.100 -0.211 0.000 0.962 20 R CB 1.670 31.772 30.300 -0.330 0.000 1.210 20 R HN 0.295 nan 8.270 nan 0.000 0.479 21 Y N 0.505 121.025 120.300 0.367 0.000 2.420 21 Y HA 0.497 5.047 4.550 0.001 0.000 0.334 21 Y C 0.097 176.473 175.900 0.793 0.000 1.094 21 Y CA -0.593 57.815 58.100 0.514 0.000 1.126 21 Y CB 1.401 40.053 38.460 0.319 0.000 1.217 21 Y HN 0.473 nan 8.280 nan 0.000 0.462 22 F N 0.449 120.775 119.950 0.628 0.000 2.613 22 F HA 0.526 5.053 4.527 0.001 0.000 0.310 22 F C -1.961 174.061 175.800 0.370 0.000 1.085 22 F CA -1.987 56.288 58.000 0.458 0.000 0.945 22 F CB 0.772 39.797 39.000 0.042 0.000 1.298 22 F HN 0.386 nan 8.300 nan 0.000 0.455 23 Y N 3.412 123.793 120.300 0.134 0.000 2.365 23 Y HA 0.352 4.902 4.550 0.001 0.000 0.340 23 Y C -0.253 175.575 175.900 -0.120 0.000 1.016 23 Y CA -0.469 57.585 58.100 -0.076 0.000 1.196 23 Y CB 0.449 38.938 38.460 0.048 0.000 1.167 23 Y HN 0.772 nan 8.280 nan 0.000 0.509 24 N N 5.185 123.372 118.700 -0.856 0.000 2.500 24 N HA 0.204 4.944 4.740 0.001 0.000 0.236 24 N C 0.462 175.542 175.510 -0.715 0.000 1.022 24 N CA 0.487 53.223 53.050 -0.524 0.000 0.935 24 N CB 1.239 39.465 38.487 -0.433 0.000 1.147 24 N HN 0.916 nan 8.380 nan 0.000 0.512 25 A N 4.222 126.792 122.820 -0.417 0.000 1.940 25 A HA -0.198 4.122 4.320 0.001 0.000 0.219 25 A C 2.266 179.767 177.584 -0.139 0.000 1.176 25 A CA 2.394 54.303 52.037 -0.214 0.000 0.631 25 A CB -0.729 18.319 19.000 0.080 0.000 0.814 25 A HN 0.703 nan 8.150 nan 0.000 0.446 26 K N -0.634 119.708 120.400 -0.098 0.000 2.057 26 K HA 0.198 4.519 4.320 0.001 0.000 0.207 26 K C 2.320 178.871 176.600 -0.082 0.000 1.049 26 K CA 1.952 58.206 56.287 -0.056 0.000 0.931 26 K CB -1.302 31.184 32.500 -0.024 0.000 0.714 26 K HN 0.954 nan 8.250 nan 0.000 0.440 27 A N -0.896 121.843 122.820 -0.135 0.000 2.067 27 A HA 0.415 4.736 4.320 0.001 0.000 0.217 27 A C 2.195 179.689 177.584 -0.149 0.000 1.156 27 A CA 1.355 53.314 52.037 -0.129 0.000 0.683 27 A CB -0.535 18.381 19.000 -0.140 0.000 0.808 27 A HN 1.691 nan 8.150 nan 0.000 0.455 28 G N -1.457 107.198 108.800 -0.241 0.000 2.160 28 G HA2 -0.041 3.919 3.960 0.001 0.000 0.244 28 G HA3 -0.041 3.919 3.960 0.001 0.000 0.244 28 G C -0.154 174.673 174.900 -0.122 0.000 1.022 28 G CA 0.700 45.713 45.100 -0.145 0.000 0.741 28 G HN 1.585 nan 8.290 nan 0.000 0.508 29 L N -4.343 116.682 121.223 -0.330 0.000 2.720 29 L HA 0.813 5.153 4.340 0.001 0.000 0.261 29 L C 0.128 176.833 176.870 -0.275 0.000 1.046 29 L CA -1.807 52.938 54.840 -0.158 0.000 0.886 29 L CB 0.260 42.270 42.059 -0.082 0.000 1.493 29 L HN 0.118 nan 8.230 nan 0.000 0.407 30 c N 0.572 119.121 118.600 -0.085 0.000 2.452 30 c HA 0.765 5.335 4.570 0.001 0.000 0.379 30 c C 0.210 174.267 174.090 -0.055 0.000 1.275 30 c CA -0.043 56.235 56.329 -0.086 0.000 2.056 30 c CB 0.349 42.884 42.510 0.042 0.000 2.506 30 c HN 0.787 nan 8.230 nan 0.000 0.560 31 Q N 0.316 119.989 119.800 -0.211 0.000 2.587 31 Q HA 0.569 4.909 4.340 0.001 0.000 0.293 31 Q C -0.387 175.681 176.000 0.114 0.000 1.083 31 Q CA -0.582 55.187 55.803 -0.058 0.000 0.792 31 Q CB 2.010 30.643 28.738 -0.174 0.000 1.484 31 Q HN 0.797 nan 8.270 nan 0.000 0.446 32 T N -1.234 113.372 114.554 0.086 0.000 2.922 32 T HA 0.736 5.087 4.350 0.001 0.000 0.285 32 T C -0.508 174.432 174.700 0.400 0.000 1.005 32 T CA -0.499 61.609 62.100 0.013 0.000 1.061 32 T CB 0.446 69.170 68.868 -0.240 0.000 1.007 32 T HN 0.491 nan 8.240 nan 0.000 0.502 33 F N -0.937 119.077 119.950 0.108 0.000 2.711 33 F HA 0.702 5.229 4.527 0.000 0.000 0.313 33 F C -1.798 174.015 175.800 0.022 0.000 1.141 33 F CA -1.776 56.258 58.000 0.056 0.000 0.941 33 F CB 0.796 39.757 39.000 -0.065 0.000 1.349 33 F HN 0.430 nan 8.300 nan 0.000 0.464 34 V N 3.222 123.104 119.914 -0.054 0.000 2.368 34 V HA 0.195 4.315 4.120 0.001 0.000 0.266 34 V C -0.970 175.022 176.094 -0.169 0.000 1.045 34 V CA -0.433 61.766 62.300 -0.168 0.000 0.899 34 V CB 0.328 32.121 31.823 -0.049 0.000 1.006 34 V HN 0.728 nan 8.190 nan 0.000 0.470 35 Y N 3.763 123.769 120.300 -0.491 0.000 2.323 35 Y HA 0.596 5.146 4.550 0.000 0.000 0.331 35 Y C 1.223 177.026 175.900 -0.161 0.000 1.092 35 Y CA -0.833 57.089 58.100 -0.298 0.000 1.150 35 Y CB 1.860 40.093 38.460 -0.378 0.000 1.200 35 Y HN 0.593 nan 8.280 nan 0.000 0.472 36 G N 2.217 110.703 108.800 -0.524 0.000 2.534 36 G HA2 0.245 4.205 3.960 0.001 0.000 0.217 36 G HA3 0.245 4.205 3.960 0.001 0.000 0.217 36 G C 1.032 175.526 174.900 -0.677 0.000 1.128 36 G CA 0.483 45.279 45.100 -0.506 0.000 0.784 36 G HN 1.658 nan 8.290 nan 0.000 0.542 37 G N -1.944 106.030 108.800 -1.376 0.000 2.231 37 G HA2 -0.142 3.819 3.960 0.001 0.000 0.206 37 G HA3 -0.142 3.819 3.960 0.001 0.000 0.206 37 G C 0.343 174.962 174.900 -0.468 0.000 0.996 37 G CA 0.335 44.952 45.100 -0.806 0.000 0.645 37 G HN 1.560 nan 8.290 nan 0.000 0.498 38 c N -1.878 116.464 118.600 -0.429 0.000 3.241 38 c HA 0.869 5.440 4.570 0.001 0.000 0.312 38 c C 0.642 174.857 174.090 0.208 0.000 1.350 38 c CA -0.304 56.033 56.329 0.013 0.000 1.415 38 c CB 1.897 44.395 42.510 -0.021 0.000 1.770 38 c HN 1.121 nan 8.230 nan 0.000 0.466 39 R N -0.569 120.071 120.500 0.234 0.000 3.422 39 R HA -0.132 4.208 4.340 0.001 0.000 0.267 39 R C 0.306 176.836 176.300 0.384 0.000 1.074 39 R CA 1.136 57.392 56.100 0.261 0.000 0.718 39 R CB -2.491 27.966 30.300 0.263 0.000 1.157 39 R HN 1.781 nan 8.270 nan 0.000 0.440 40 A N 1.034 124.056 122.820 0.336 0.000 2.498 40 A HA 0.282 4.602 4.320 0.001 0.000 0.239 40 A C 0.825 178.436 177.584 0.045 0.000 1.068 40 A CA 0.307 52.435 52.037 0.152 0.000 0.766 40 A CB 0.481 19.335 19.000 -0.244 0.000 1.003 40 A HN 0.296 nan 8.150 nan 0.000 0.497 41 K N 0.526 120.948 120.400 0.038 0.000 2.209 41 K HA 0.303 4.624 4.320 0.001 0.000 0.238 41 K C 1.026 177.506 176.600 -0.200 0.000 1.028 41 K CA -0.684 55.538 56.287 -0.107 0.000 0.935 41 K CB 0.699 33.121 32.500 -0.130 0.000 1.162 41 K HN 0.678 nan 8.250 nan 0.000 0.485 42 R N 0.441 120.766 120.500 -0.292 0.000 2.189 42 R HA -0.059 4.281 4.340 0.001 0.000 0.218 42 R C 0.663 176.693 176.300 -0.449 0.000 1.074 42 R CA 0.586 56.344 56.100 -0.570 0.000 0.991 42 R CB -0.151 29.435 30.300 -1.190 0.000 0.883 42 R HN 0.337 nan 8.270 nan 0.000 0.457 43 N N 1.883 120.557 118.700 -0.044 0.000 3.178 43 N HA -0.033 4.707 4.740 0.001 0.000 0.300 43 N C -1.395 174.141 175.510 0.043 0.000 1.242 43 N CA 0.102 53.267 53.050 0.191 0.000 1.192 43 N CB -0.260 38.435 38.487 0.347 0.000 1.463 43 N HN 0.070 nan 8.380 nan 0.000 0.539 44 N N 2.125 120.600 118.700 -0.376 0.000 2.616 44 N HA 0.199 4.939 4.740 0.001 0.000 0.281 44 N C -1.914 173.305 175.510 -0.486 0.000 1.145 44 N CA -0.225 52.760 53.050 -0.108 0.000 0.919 44 N CB 0.260 38.660 38.487 -0.145 0.000 1.509 44 N HN -0.040 nan 8.380 nan 0.000 0.537 45 F N 1.327 121.428 119.950 0.251 0.000 2.577 45 F HA 0.491 5.018 4.527 0.000 0.000 0.318 45 F C 1.581 177.508 175.800 0.212 0.000 1.065 45 F CA -0.791 57.320 58.000 0.185 0.000 0.929 45 F CB 2.054 41.166 39.000 0.187 0.000 1.237 45 F HN 0.218 nan 8.300 nan 0.000 0.468 46 K N 0.326 120.919 120.400 0.321 0.000 2.487 46 K HA 0.133 4.453 4.320 0.001 0.000 0.192 46 K C -0.177 176.587 176.600 0.275 0.000 1.027 46 K CA 0.389 56.826 56.287 0.250 0.000 1.054 46 K CB 0.152 32.740 32.500 0.147 0.000 0.824 46 K HN 0.626 nan 8.250 nan 0.000 0.510 47 S N -2.139 113.692 115.700 0.217 0.000 2.550 47 S HA 0.506 4.977 4.470 0.001 0.000 0.270 47 S C 0.423 174.753 174.600 -0.451 0.000 1.145 47 S CA -0.637 57.511 58.200 -0.086 0.000 0.852 47 S CB 1.809 64.978 63.200 -0.052 0.000 1.119 47 S HN -0.029 nan 8.310 nan 0.000 0.465 48 A N 1.166 123.404 122.820 -0.970 0.000 1.930 48 A HA -0.013 4.308 4.320 0.001 0.000 0.217 48 A C 2.111 179.459 177.584 -0.393 0.000 1.175 48 A CA 1.985 53.515 52.037 -0.846 0.000 0.627 48 A CB -1.223 17.330 19.000 -0.746 0.000 0.815 48 A HN 1.075 nan 8.150 nan 0.000 0.443 49 E N 0.301 120.330 120.200 -0.286 0.000 2.058 49 E HA -0.236 4.114 4.350 0.001 0.000 0.194 49 E C 1.671 178.154 176.600 -0.194 0.000 0.997 49 E CA 1.758 58.046 56.400 -0.187 0.000 0.801 49 E CB -0.684 28.942 29.700 -0.123 0.000 0.746 49 E HN 0.679 nan 8.360 nan 0.000 0.450 50 D N -0.436 119.857 120.400 -0.178 0.000 2.144 50 D HA -0.095 4.546 4.640 0.001 0.000 0.199 50 D C 2.090 178.085 176.300 -0.508 0.000 0.984 50 D CA 1.388 55.288 54.000 -0.168 0.000 0.834 50 D CB -0.945 39.876 40.800 0.035 0.000 0.955 50 D HN 0.474 nan 8.370 nan 0.000 0.465 51 c N 0.316 118.484 118.600 -0.720 0.000 2.432 51 c HA -0.096 4.475 4.570 0.001 0.000 0.277 51 c C 2.481 176.190 174.090 -0.635 0.000 1.249 51 c CA 0.526 56.121 56.329 -1.224 0.000 1.725 51 c CB -0.846 41.346 42.510 -0.530 0.000 2.028 51 c HN 0.235 nan 8.230 nan 0.000 0.477 52 M N 0.397 119.787 119.600 -0.351 0.000 2.229 52 M HA -0.032 4.449 4.480 0.001 0.000 0.264 52 M C 2.346 178.512 176.300 -0.223 0.000 1.063 52 M CA 1.192 56.360 55.300 -0.220 0.000 1.114 52 M CB -1.436 31.082 32.600 -0.137 0.000 1.387 52 M HN 0.479 nan 8.290 nan 0.000 0.420 53 R N -0.117 120.253 120.500 -0.217 0.000 2.081 53 R HA -0.098 4.243 4.340 0.001 0.000 0.235 53 R C 1.709 177.921 176.300 -0.146 0.000 1.131 53 R CA 1.821 57.831 56.100 -0.150 0.000 0.960 53 R CB -0.275 29.958 30.300 -0.111 0.000 0.856 53 R HN 0.311 nan 8.270 nan 0.000 0.436 54 T N -0.862 113.576 114.554 -0.192 0.000 2.894 54 T HA -0.044 4.306 4.350 0.001 0.000 0.258 54 T C 1.716 176.327 174.700 -0.149 0.000 1.043 54 T CA 1.085 63.136 62.100 -0.081 0.000 1.141 54 T CB -0.001 68.924 68.868 0.095 0.000 0.873 54 T HN 0.313 nan 8.240 nan 0.000 0.449 55 c N 1.372 119.788 118.600 -0.306 0.000 3.038 55 c HA 0.415 4.985 4.570 0.001 0.000 0.279 55 c C 2.745 176.355 174.090 -0.799 0.000 1.276 55 c CA -0.858 55.163 56.329 -0.514 0.000 1.697 55 c CB -0.998 41.234 42.510 -0.464 0.000 2.032 55 c HN 0.681 nan 8.230 nan 0.000 0.636 56 G N 0.947 109.462 108.800 -0.475 0.000 2.470 56 G HA2 0.347 4.307 3.960 0.001 0.000 0.220 56 G HA3 0.347 4.307 3.960 0.001 0.000 0.220 56 G C 1.034 175.778 174.900 -0.260 0.000 1.121 56 G CA 1.246 46.144 45.100 -0.337 0.000 0.766 56 G HN 0.920 nan 8.290 nan 0.000 0.553 57 G N -1.136 107.514 108.800 -0.249 0.000 2.698 57 G HA2 0.384 4.345 3.960 0.001 0.000 0.233 57 G HA3 0.384 4.345 3.960 0.001 0.000 0.233 57 G C -0.068 174.771 174.900 -0.102 0.000 1.352 57 G CA 0.326 45.328 45.100 -0.162 0.000 0.879 57 G HN 1.886 nan 8.290 nan 0.000 0.567 58 A N 0.000 122.778 122.820 -0.070 0.000 2.254 58 A HA 0.000 4.320 4.320 0.001 0.000 0.244 58 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 58 A CB 0.000 19.000 19.000 0.001 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486