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 2zvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPGKARIIR YFYNAKAGLA QTFVYGGVRA KRNNFKSAED DATA SEQUENCE ALRTcGGA 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 56.001 56.100 -0.164 0.000 0.921 1 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 2 P HA 0.048 nan 4.420 nan 0.000 0.268 2 P C -0.121 176.889 177.300 -0.483 0.000 1.208 2 P CA -0.109 62.725 63.100 -0.444 0.000 0.777 2 P CB 0.523 31.737 31.700 -0.810 0.000 0.875 3 D N 0.654 120.897 120.400 -0.261 0.000 2.363 3 D HA -0.102 -0.854 4.640 -8.987 0.000 0.226 3 D C 0.865 177.157 176.300 -0.013 0.000 1.020 3 D CA 0.474 54.418 54.000 -0.093 0.000 0.892 3 D CB -0.733 40.070 40.800 0.004 0.000 0.900 3 D HN 0.487 nan 8.370 nan 0.000 0.531 4 F N -1.489 118.480 119.950 0.032 0.000 2.731 4 F HA 0.329 -0.549 4.527 -9.009 0.000 0.298 4 F C 1.614 177.466 175.800 0.087 0.000 1.106 4 F CA -1.019 57.003 58.000 0.037 0.000 1.329 4 F CB -0.690 38.321 39.000 0.017 0.000 1.100 4 F HN -0.071 nan 8.300 nan 0.000 0.592 5 c N 1.348 119.846 118.600 -0.171 0.000 2.456 5 c HA 0.115 -0.708 4.570 -8.987 0.000 0.279 5 c C 2.150 176.377 174.090 0.227 0.000 1.427 5 c CA 0.589 56.942 56.329 0.040 0.000 1.778 5 c CB -1.329 41.056 42.510 -0.208 0.000 1.842 5 c HN 0.553 nan 8.230 nan 0.000 0.531 6 L N 0.226 121.536 121.223 0.145 0.000 2.818 6 L HA 0.201 -0.852 4.340 -8.987 0.000 0.243 6 L C 0.273 177.221 176.870 0.131 0.000 1.185 6 L CA 0.178 55.114 54.840 0.159 0.000 0.988 6 L CB -0.302 41.819 42.059 0.103 0.000 1.292 6 L HN 0.243 nan 8.230 nan 0.000 0.519 7 E N 1.245 121.530 120.200 0.141 0.000 2.319 7 E HA 0.321 -0.721 4.350 -8.987 0.000 0.268 7 E C -2.144 174.485 176.600 0.048 0.000 1.050 7 E CA -2.176 54.275 56.400 0.085 0.000 0.878 7 E CB 0.462 30.208 29.700 0.076 0.000 1.066 7 E HN -0.099 nan 8.360 nan 0.000 0.406 8 P HA 0.112 nan 4.420 nan 0.000 0.270 8 P C -2.320 174.782 177.300 -0.329 0.000 1.223 8 P CA -0.893 62.106 63.100 -0.169 0.000 0.785 8 P CB -0.499 31.128 31.700 -0.122 0.000 0.923 9 P HA 0.054 nan 4.420 nan 0.000 0.272 9 P C -1.340 175.696 177.300 -0.441 0.000 1.230 9 P CA 0.255 62.751 63.100 -1.007 0.000 0.788 9 P CB 0.306 30.873 31.700 -1.887 0.000 0.949 10 Y N 0.025 120.075 120.300 -0.417 0.000 2.349 10 Y HA 0.236 -0.616 4.550 -9.004 0.000 0.324 10 Y C 1.215 177.259 175.900 0.238 0.000 1.005 10 Y CA -0.135 57.928 58.100 -0.060 0.000 1.240 10 Y CB 1.151 39.593 38.460 -0.030 0.000 1.117 10 Y HN 0.240 nan 8.280 nan 0.000 0.463 11 T N 3.629 118.119 114.554 -0.106 0.000 2.777 11 T HA 0.240 -0.802 4.350 -8.987 0.000 0.266 11 T C 0.833 175.451 174.700 -0.137 0.000 1.040 11 T CA 1.470 63.606 62.100 0.060 0.000 1.141 11 T CB -0.712 68.132 68.868 -0.040 0.000 0.868 11 T HN 1.163 nan 8.240 nan 0.000 0.444 12 G N 1.481 109.866 108.800 -0.691 0.000 2.796 12 G HA2 -0.135 -1.567 3.960 -8.987 0.000 0.571 12 G HA3 -0.135 -1.567 3.960 -8.987 0.000 0.571 12 G C -2.100 172.656 174.900 -0.239 0.000 1.370 12 G CA -0.257 44.565 45.100 -0.464 0.000 0.856 12 G HN 0.196 nan 8.290 nan 0.000 0.538 13 P HA 0.200 nan 4.420 nan 0.000 0.245 13 P C 1.234 178.479 177.300 -0.092 0.000 1.206 13 P CA 1.211 64.264 63.100 -0.078 0.000 0.781 13 P CB 0.131 31.822 31.700 -0.015 0.000 0.994 14 G N 1.074 109.796 108.800 -0.131 0.000 2.594 14 G HA2 0.091 -1.341 3.960 -8.987 0.000 0.243 14 G HA3 0.091 -1.341 3.960 -8.987 0.000 0.243 14 G C 0.455 175.266 174.900 -0.150 0.000 1.229 14 G CA -0.183 44.826 45.100 -0.152 0.000 0.843 14 G HN -0.085 nan 8.290 nan 0.000 0.578 15 K N 0.213 120.539 120.400 -0.123 0.000 2.358 15 K HA 0.372 -0.700 4.320 -8.987 0.000 0.197 15 K C 1.383 177.918 176.600 -0.107 0.000 1.025 15 K CA 0.171 56.398 56.287 -0.099 0.000 1.104 15 K CB 0.595 33.053 32.500 -0.071 0.000 0.855 15 K HN 0.581 nan 8.250 nan 0.000 0.531 16 A N 1.050 123.786 122.820 -0.141 0.000 2.327 16 A HA 0.381 -0.691 4.320 -8.987 0.000 0.255 16 A C -0.273 177.230 177.584 -0.135 0.000 1.099 16 A CA -0.158 51.799 52.037 -0.134 0.000 0.801 16 A CB 0.301 19.206 19.000 -0.157 0.000 1.062 16 A HN 0.255 nan 8.150 nan 0.000 0.496 17 R N 0.608 121.045 120.500 -0.104 0.000 2.585 17 R HA 0.286 -0.766 4.340 -8.987 0.000 0.278 17 R C -1.363 174.888 176.300 -0.081 0.000 1.663 17 R CA -0.401 55.644 56.100 -0.091 0.000 1.592 17 R CB 0.670 30.932 30.300 -0.064 0.000 1.200 17 R HN 0.484 nan 8.270 nan 0.000 0.611 18 I N 3.491 124.005 120.570 -0.092 0.000 2.331 18 I HA 0.258 -0.964 4.170 -8.987 0.000 0.292 18 I C 0.461 176.518 176.117 -0.101 0.000 0.998 18 I CA -1.062 60.206 61.300 -0.054 0.000 1.267 18 I CB 1.143 39.153 38.000 0.018 0.000 1.386 18 I HN 0.335 nan 8.210 nan 0.000 0.476 19 I N 6.943 127.452 120.570 -0.101 0.000 2.363 19 I HA 0.254 -0.968 4.170 -8.987 0.000 0.292 19 I C 0.770 176.759 176.117 -0.213 0.000 1.075 19 I CA -0.065 61.125 61.300 -0.184 0.000 1.333 19 I CB -0.210 37.708 38.000 -0.136 0.000 1.415 19 I HN 0.419 nan 8.210 nan 0.000 0.502 20 R N 5.206 125.460 120.500 -0.410 0.000 2.943 20 R HA 0.576 -0.476 4.340 -8.987 0.000 0.246 20 R C -1.201 174.996 176.300 -0.172 0.000 1.201 20 R CA -0.883 55.059 56.100 -0.264 0.000 1.056 20 R CB 1.403 31.445 30.300 -0.430 0.000 1.243 20 R HN 0.271 nan 8.270 nan 0.000 0.498 21 Y N 0.069 120.579 120.300 0.349 0.000 2.485 21 Y HA 0.451 -0.401 4.550 -9.003 0.000 0.345 21 Y C -0.042 176.342 175.900 0.807 0.000 0.998 21 Y CA -0.878 57.532 58.100 0.517 0.000 1.059 21 Y CB 1.513 40.160 38.460 0.313 0.000 1.234 21 Y HN 0.472 nan 8.280 nan 0.000 0.461 22 F N -0.145 120.172 119.950 0.612 0.000 2.593 22 F HA 0.598 5.100 4.527 -0.041 0.000 0.320 22 F C -1.605 174.430 175.800 0.391 0.000 1.060 22 F CA -1.882 56.387 58.000 0.449 0.000 0.940 22 F CB 1.168 40.192 39.000 0.039 0.000 1.268 22 F HN 0.456 nan 8.300 nan 0.000 0.475 23 Y N 3.092 123.548 120.300 0.260 0.000 2.436 23 Y HA 0.238 -0.585 4.550 -8.956 0.000 0.343 23 Y C 0.093 175.999 175.900 0.010 0.000 1.008 23 Y CA -0.377 57.739 58.100 0.026 0.000 1.241 23 Y CB 0.314 38.830 38.460 0.094 0.000 1.153 23 Y HN 0.752 nan 8.280 nan 0.000 0.521 24 N N 5.333 123.638 118.700 -0.658 0.000 2.401 24 N HA 0.096 -0.557 4.740 -8.987 0.000 0.255 24 N C 0.622 175.847 175.510 -0.474 0.000 1.110 24 N CA 0.622 53.437 53.050 -0.391 0.000 0.949 24 N CB 1.381 39.615 38.487 -0.421 0.000 1.110 24 N HN 0.999 nan 8.380 nan 0.000 0.490 25 A N 5.205 127.938 122.820 -0.146 0.000 1.870 25 A HA -0.302 -1.375 4.320 -8.987 0.000 0.219 25 A C 1.951 179.486 177.584 -0.082 0.000 1.224 25 A CA 2.597 54.607 52.037 -0.046 0.000 0.650 25 A CB -0.462 18.576 19.000 0.064 0.000 0.836 25 A HN 0.823 nan 8.150 nan 0.000 0.454 26 K N -0.517 119.851 120.400 -0.054 0.000 2.167 26 K HA 0.368 -0.704 4.320 -8.987 0.000 0.203 26 K C 1.656 178.213 176.600 -0.073 0.000 1.052 26 K CA 1.567 57.831 56.287 -0.038 0.000 0.956 26 K CB -0.464 32.029 32.500 -0.010 0.000 0.735 26 K HN 0.310 nan 8.250 nan 0.000 0.451 27 A N 0.604 123.350 122.820 -0.124 0.000 2.081 27 A HA 0.367 -0.705 4.320 -8.987 0.000 0.214 27 A C 1.746 179.231 177.584 -0.164 0.000 1.158 27 A CA 0.480 52.441 52.037 -0.126 0.000 0.724 27 A CB -0.668 18.252 19.000 -0.134 0.000 0.826 27 A HN 0.640 nan 8.150 nan 0.000 0.463 28 G N -1.216 107.405 108.800 -0.298 0.000 2.147 28 G HA2 -0.196 -1.628 3.960 -8.987 0.000 0.244 28 G HA3 -0.196 -1.628 3.960 -8.987 0.000 0.244 28 G C -0.069 174.683 174.900 -0.246 0.000 1.005 28 G CA 0.565 45.502 45.100 -0.273 0.000 0.713 28 G HN 0.493 nan 8.290 nan 0.000 0.515 29 L N -0.500 120.507 121.223 -0.360 0.000 2.354 29 L HA 0.825 -0.228 4.340 -8.987 0.000 0.264 29 L C 0.734 177.447 176.870 -0.261 0.000 1.008 29 L CA -0.913 53.804 54.840 -0.205 0.000 0.819 29 L CB 2.054 44.023 42.059 -0.150 0.000 1.339 29 L HN 0.255 nan 8.230 nan 0.000 0.420 30 A N 1.967 124.735 122.820 -0.087 0.000 2.401 30 A HA 0.555 -0.517 4.320 -8.987 0.000 0.259 30 A C -0.513 177.039 177.584 -0.054 0.000 1.103 30 A CA -0.053 51.961 52.037 -0.037 0.000 0.789 30 A CB 0.491 19.522 19.000 0.051 0.000 1.035 30 A HN 0.754 nan 8.150 nan 0.000 0.491 31 Q N 0.265 119.959 119.800 -0.175 0.000 2.389 31 Q HA 0.474 -0.578 4.340 -8.987 0.000 0.277 31 Q C -0.493 175.503 176.000 -0.007 0.000 1.082 31 Q CA -0.785 54.914 55.803 -0.174 0.000 0.810 31 Q CB 2.255 30.710 28.738 -0.471 0.000 1.374 31 Q HN 0.870 nan 8.270 nan 0.000 0.422 32 T N -0.838 113.700 114.554 -0.026 0.000 2.899 32 T HA 0.666 -0.376 4.350 -8.987 0.000 0.295 32 T C -0.272 174.624 174.700 0.327 0.000 1.033 32 T CA -0.376 61.658 62.100 -0.110 0.000 1.084 32 T CB 0.255 68.954 68.868 -0.282 0.000 0.979 32 T HN 0.490 nan 8.240 nan 0.000 0.532 33 F N -1.161 118.831 119.950 0.071 0.000 2.662 33 F HA 0.703 -0.102 4.527 -8.886 0.000 0.312 33 F C -1.591 174.235 175.800 0.043 0.000 1.113 33 F CA -1.754 56.304 58.000 0.096 0.000 0.951 33 F CB 0.996 40.056 39.000 0.099 0.000 1.344 33 F HN 0.420 nan 8.300 nan 0.000 0.462 34 V N 2.958 122.875 119.914 0.005 0.000 2.406 34 V HA 0.185 -1.088 4.120 -8.987 0.000 0.272 34 V C -1.014 175.016 176.094 -0.106 0.000 1.043 34 V CA -0.384 61.849 62.300 -0.112 0.000 0.915 34 V CB 0.518 32.331 31.823 -0.018 0.000 0.988 34 V HN 0.710 nan 8.190 nan 0.000 0.466 35 Y N 3.571 123.634 120.300 -0.394 0.000 2.360 35 Y HA 0.632 -0.208 4.550 -8.984 0.000 0.337 35 Y C 1.094 176.916 175.900 -0.129 0.000 1.039 35 Y CA -1.041 56.908 58.100 -0.251 0.000 1.109 35 Y CB 2.007 40.248 38.460 -0.365 0.000 1.201 35 Y HN 0.592 nan 8.280 nan 0.000 0.458 36 G N 2.007 110.468 108.800 -0.565 0.000 2.920 36 G HA2 0.314 -1.118 3.960 -8.987 0.000 0.208 36 G HA3 0.314 -1.118 3.960 -8.987 0.000 0.208 36 G C 1.018 175.520 174.900 -0.664 0.000 1.159 36 G CA 0.326 45.127 45.100 -0.500 0.000 0.784 36 G HN 1.644 nan 8.290 nan 0.000 0.535 37 G N -1.673 106.309 108.800 -1.363 0.000 2.213 37 G HA2 -0.073 -1.506 3.960 -8.987 0.000 0.226 37 G HA3 -0.073 -1.506 3.960 -8.987 0.000 0.226 37 G C 0.245 174.899 174.900 -0.410 0.000 0.992 37 G CA 0.514 45.162 45.100 -0.754 0.000 0.632 37 G HN 1.553 nan 8.290 nan 0.000 0.511 38 V N -4.793 114.904 119.914 -0.361 0.000 3.049 38 V HA 0.867 -0.406 4.120 -8.987 0.000 0.309 38 V C 0.668 176.880 176.094 0.197 0.000 1.148 38 V CA -0.377 61.930 62.300 0.012 0.000 0.990 38 V CB 1.581 33.393 31.823 -0.019 0.000 1.039 38 V HN 0.839 nan 8.190 nan 0.000 0.430 39 R N -0.157 120.477 120.500 0.222 0.000 3.531 39 R HA -0.129 -1.182 4.340 -8.987 0.000 0.280 39 R C 0.598 177.095 176.300 0.328 0.000 1.130 39 R CA 0.685 56.921 56.100 0.227 0.000 0.757 39 R CB -1.981 28.451 30.300 0.219 0.000 1.218 39 R HN 1.741 nan 8.270 nan 0.000 0.454 40 A N 1.386 124.407 122.820 0.335 0.000 2.587 40 A HA 0.142 -0.930 4.320 -8.987 0.000 0.233 40 A C 0.804 178.398 177.584 0.016 0.000 1.049 40 A CA 0.472 52.603 52.037 0.156 0.000 0.754 40 A CB 0.393 19.302 19.000 -0.151 0.000 0.977 40 A HN 0.142 nan 8.150 nan 0.000 0.509 41 K N 1.020 121.409 120.400 -0.018 0.000 2.179 41 K HA 0.321 -0.752 4.320 -8.987 0.000 0.238 41 K C 1.141 177.586 176.600 -0.258 0.000 1.033 41 K CA -0.600 55.589 56.287 -0.164 0.000 0.926 41 K CB 0.342 32.735 32.500 -0.179 0.000 1.151 41 K HN 0.704 nan 8.250 nan 0.000 0.492 42 R N 0.488 120.761 120.500 -0.378 0.000 2.240 42 R HA -0.005 -1.058 4.340 -8.987 0.000 0.203 42 R C 0.388 176.328 176.300 -0.600 0.000 1.011 42 R CA 0.191 55.846 56.100 -0.742 0.000 1.007 42 R CB -0.028 29.417 30.300 -1.424 0.000 0.911 42 R HN 0.416 nan 8.270 nan 0.000 0.468 43 N N 2.343 120.978 118.700 -0.108 0.000 3.178 43 N HA -0.043 -0.696 4.740 -8.987 0.000 0.300 43 N C -1.293 174.221 175.510 0.007 0.000 1.242 43 N CA 0.150 53.304 53.050 0.172 0.000 1.192 43 N CB -0.378 38.330 38.487 0.368 0.000 1.463 43 N HN 0.041 nan 8.380 nan 0.000 0.539 44 N N 2.318 120.763 118.700 -0.425 0.000 2.616 44 N HA 0.196 -0.457 4.740 -8.987 0.000 0.281 44 N C -1.908 173.302 175.510 -0.500 0.000 1.145 44 N CA -0.242 52.726 53.050 -0.137 0.000 0.919 44 N CB 0.171 38.563 38.487 -0.159 0.000 1.509 44 N HN -0.021 nan 8.380 nan 0.000 0.537 45 F N 1.340 121.445 119.950 0.258 0.000 2.593 45 F HA 0.494 -0.396 4.527 -9.029 0.000 0.320 45 F C 1.655 177.582 175.800 0.212 0.000 1.060 45 F CA -0.798 57.315 58.000 0.188 0.000 0.940 45 F CB 2.031 41.145 39.000 0.191 0.000 1.268 45 F HN 0.223 nan 8.300 nan 0.000 0.475 46 K N 0.151 120.740 120.400 0.315 0.000 2.418 46 K HA 0.101 -0.971 4.320 -8.987 0.000 0.195 46 K C -0.104 176.645 176.600 0.248 0.000 1.035 46 K CA 0.556 56.988 56.287 0.243 0.000 1.003 46 K CB 0.183 32.768 32.500 0.142 0.000 0.793 46 K HN 0.634 nan 8.250 nan 0.000 0.494 47 S N -2.191 113.569 115.700 0.099 0.000 2.579 47 S HA 0.527 -0.396 4.470 -8.987 0.000 0.272 47 S C 0.534 174.729 174.600 -0.675 0.000 1.141 47 S CA -0.606 57.373 58.200 -0.367 0.000 0.843 47 S CB 1.762 64.848 63.200 -0.191 0.000 1.122 47 S HN -0.029 nan 8.310 nan 0.000 0.468 48 A N 1.344 123.450 122.820 -1.190 0.000 1.908 48 A HA -0.126 -1.198 4.320 -8.987 0.000 0.218 48 A C 2.023 179.416 177.584 -0.319 0.000 1.181 48 A CA 1.846 53.502 52.037 -0.636 0.000 0.627 48 A CB -1.219 17.511 19.000 -0.451 0.000 0.818 48 A HN 1.022 nan 8.150 nan 0.000 0.445 49 E N -0.588 119.450 120.200 -0.270 0.000 2.106 49 E HA -0.213 -1.256 4.350 -8.987 0.000 0.192 49 E C 1.019 177.506 176.600 -0.188 0.000 0.984 49 E CA 1.228 57.522 56.400 -0.177 0.000 0.806 49 E CB -0.423 29.201 29.700 -0.126 0.000 0.750 49 E HN 0.447 nan 8.360 nan 0.000 0.458 50 D N 1.478 121.767 120.400 -0.185 0.000 2.117 50 D HA -0.073 -0.825 4.640 -8.987 0.000 0.198 50 D C 2.055 178.002 176.300 -0.589 0.000 0.982 50 D CA 1.708 55.596 54.000 -0.186 0.000 0.828 50 D CB -0.331 40.497 40.800 0.047 0.000 0.967 50 D HN 0.341 nan 8.370 nan 0.000 0.464 51 A N 0.614 122.968 122.820 -0.777 0.000 1.908 51 A HA -0.136 -1.209 4.320 -8.987 0.000 0.218 51 A C 2.365 179.581 177.584 -0.614 0.000 1.181 51 A CA 1.008 52.321 52.037 -1.206 0.000 0.627 51 A CB -0.741 18.021 19.000 -0.397 0.000 0.818 51 A HN 0.225 nan 8.150 nan 0.000 0.445 52 L N -1.557 119.472 121.223 -0.323 0.000 2.109 52 L HA -0.107 -1.159 4.340 -8.987 0.000 0.207 52 L C 2.841 179.568 176.870 -0.238 0.000 1.086 52 L CA 1.049 55.762 54.840 -0.212 0.000 0.760 52 L CB -0.488 41.506 42.059 -0.108 0.000 0.910 52 L HN 0.353 nan 8.230 nan 0.000 0.437 53 R N -0.537 119.831 120.500 -0.220 0.000 2.081 53 R HA -0.122 -1.175 4.340 -8.987 0.000 0.235 53 R C 2.237 178.442 176.300 -0.159 0.000 1.131 53 R CA 1.903 57.911 56.100 -0.153 0.000 0.960 53 R CB -0.313 29.924 30.300 -0.106 0.000 0.856 53 R HN 0.326 nan 8.270 nan 0.000 0.436 54 T N -1.063 113.365 114.554 -0.211 0.000 2.894 54 T HA -0.047 -1.090 4.350 -8.987 0.000 0.258 54 T C 1.662 176.247 174.700 -0.191 0.000 1.043 54 T CA 0.817 62.858 62.100 -0.098 0.000 1.141 54 T CB 0.125 69.056 68.868 0.106 0.000 0.873 54 T HN 0.311 nan 8.240 nan 0.000 0.449 55 c N 0.871 119.249 118.600 -0.369 0.000 3.392 55 c HA 0.423 -0.399 4.570 -8.987 0.000 0.301 55 c C 2.772 176.306 174.090 -0.925 0.000 1.354 55 c CA -0.698 55.284 56.329 -0.579 0.000 1.732 55 c CB -0.713 41.474 42.510 -0.540 0.000 2.269 55 c HN 0.671 nan 8.230 nan 0.000 0.673 56 G N 0.978 109.385 108.800 -0.655 0.000 2.408 56 G HA2 0.189 -1.243 3.960 -8.987 0.000 0.217 56 G HA3 0.189 -1.243 3.960 -8.987 0.000 0.217 56 G C 0.878 175.625 174.900 -0.254 0.000 1.150 56 G CA 1.051 45.888 45.100 -0.437 0.000 0.776 56 G HN 0.592 nan 8.290 nan 0.000 0.542 57 G N 0.245 108.911 108.800 -0.223 0.000 2.370 57 G HA2 0.580 -0.853 3.960 -8.987 0.000 0.272 57 G HA3 0.580 -0.853 3.960 -8.987 0.000 0.272 57 G C 0.551 175.381 174.900 -0.117 0.000 1.208 57 G CA 0.233 45.255 45.100 -0.129 0.000 0.856 57 G HN 0.550 nan 8.290 nan 0.000 0.500 58 A N 0.000 122.781 122.820 -0.065 0.000 2.254 58 A HA 0.000 -1.072 4.320 -8.987 0.000 0.244 58 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 58 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486