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 2x9b_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATTDAEcLSK PAFDGTLSNV WKEGDSRYAN FENcIYELSG IGIGYDNDTS DATA SEQUENCE WNGHWTPVRA A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 T N 2.420 116.969 114.554 -0.009 0.000 2.829 2 T HA 0.673 5.022 4.350 -0.001 0.000 0.280 2 T C 0.359 175.056 174.700 -0.006 0.000 0.999 2 T CA -0.298 61.798 62.100 -0.007 0.000 0.983 2 T CB 1.479 70.343 68.868 -0.008 0.000 0.968 2 T HN 0.743 nan 8.240 nan 0.000 0.446 3 T N 2.145 116.696 114.554 -0.004 0.000 2.899 3 T HA 0.121 4.470 4.350 -0.001 0.000 0.295 3 T C 0.808 175.504 174.700 -0.006 0.000 1.033 3 T CA -0.528 61.570 62.100 -0.004 0.000 1.084 3 T CB 0.727 69.594 68.868 -0.001 0.000 0.979 3 T HN 0.521 nan 8.240 nan 0.000 0.532 4 D N 1.261 121.657 120.400 -0.006 0.000 2.144 4 D HA -0.010 4.630 4.640 -0.001 0.000 0.200 4 D C 2.186 178.482 176.300 -0.008 0.000 0.978 4 D CA 1.144 55.139 54.000 -0.008 0.000 0.833 4 D CB -0.128 40.669 40.800 -0.006 0.000 0.961 4 D HN 0.625 nan 8.370 nan 0.000 0.470 5 A N 0.475 123.294 122.820 -0.002 0.000 1.968 5 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 5 A C 2.034 179.621 177.584 0.004 0.000 1.169 5 A CA 1.183 53.221 52.037 0.002 0.000 0.638 5 A CB -0.424 18.578 19.000 0.004 0.000 0.812 5 A HN 0.177 nan 8.150 nan 0.000 0.446 6 E N -0.768 119.434 120.200 0.003 0.000 2.106 6 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 6 E C 1.889 178.493 176.600 0.007 0.000 0.984 6 E CA 1.307 57.712 56.400 0.007 0.000 0.806 6 E CB -0.192 29.511 29.700 0.005 0.000 0.750 6 E HN 0.635 nan 8.360 nan 0.000 0.458 7 c N 0.221 118.816 118.600 -0.009 0.000 2.446 7 c HA -0.050 4.519 4.570 -0.001 0.000 0.277 7 c C 2.522 176.591 174.090 -0.034 0.000 1.275 7 c CA 0.356 56.664 56.329 -0.035 0.000 1.727 7 c CB -0.802 41.666 42.510 -0.070 0.000 2.010 7 c HN 0.450 nan 8.230 nan 0.000 0.486 8 L N 0.662 121.874 121.223 -0.018 0.000 2.275 8 L HA -0.108 4.232 4.340 -0.001 0.000 0.215 8 L C 2.472 179.357 176.870 0.025 0.000 1.119 8 L CA 1.105 55.944 54.840 -0.001 0.000 0.790 8 L CB -0.406 41.655 42.059 0.003 0.000 0.919 8 L HN 0.302 nan 8.230 nan 0.000 0.443 9 S N -1.099 114.618 115.700 0.029 0.000 2.428 9 S HA -0.029 4.441 4.470 -0.001 0.000 0.230 9 S C 0.800 175.440 174.600 0.066 0.000 1.014 9 S CA 0.548 58.774 58.200 0.042 0.000 0.957 9 S CB -0.073 63.148 63.200 0.034 0.000 0.784 9 S HN 0.321 nan 8.310 nan 0.000 0.499 10 K N 2.432 122.881 120.400 0.081 0.000 2.355 10 K HA 0.155 4.474 4.320 -0.001 0.000 0.270 10 K C -2.456 174.250 176.600 0.177 0.000 1.003 10 K CA -1.211 55.159 56.287 0.138 0.000 0.957 10 K CB 0.026 32.635 32.500 0.181 0.000 0.939 10 K HN 0.135 nan 8.250 nan 0.000 0.482 11 P HA 0.110 nan 4.420 nan 0.000 0.276 11 P C -1.269 176.209 177.300 0.296 0.000 1.244 11 P CA -0.536 62.689 63.100 0.209 0.000 0.801 11 P CB 0.946 32.752 31.700 0.176 0.000 1.006 12 A N 2.353 125.304 122.820 0.218 0.000 2.331 12 A HA 0.599 4.919 4.320 -0.001 0.000 0.283 12 A C -0.147 177.517 177.584 0.133 0.000 1.142 12 A CA -0.443 51.660 52.037 0.111 0.000 0.812 12 A CB -0.558 18.435 19.000 -0.013 0.000 1.074 12 A HN 0.547 nan 8.150 nan 0.000 0.497 13 F N -0.038 119.880 119.950 -0.053 0.000 2.618 13 F HA 0.721 5.248 4.527 -0.000 0.000 0.332 13 F C -0.692 175.116 175.800 0.013 0.000 1.061 13 F CA -1.384 56.607 58.000 -0.015 0.000 0.974 13 F CB 1.518 40.479 39.000 -0.066 0.000 1.310 13 F HN 0.353 nan 8.300 nan 0.000 0.491 14 D N 1.129 121.687 120.400 0.263 0.000 2.460 14 D HA 0.551 5.191 4.640 -0.001 0.000 0.232 14 D C 0.006 176.479 176.300 0.290 0.000 1.079 14 D CA 0.073 54.195 54.000 0.203 0.000 0.864 14 D CB 1.325 42.235 40.800 0.183 0.000 1.048 14 D HN 1.029 nan 8.370 nan 0.000 0.523 15 G N 0.823 109.826 108.800 0.338 0.000 2.494 15 G HA2 0.381 4.340 3.960 -0.001 0.000 0.308 15 G HA3 0.381 4.340 3.960 -0.001 0.000 0.308 15 G C -1.143 173.993 174.900 0.393 0.000 1.263 15 G CA -0.515 44.791 45.100 0.343 0.000 0.840 15 G HN 0.174 nan 8.290 nan 0.000 0.479 16 T N 0.713 115.424 114.554 0.261 0.000 2.859 16 T HA 0.720 5.070 4.350 -0.001 0.000 0.281 16 T C -0.384 174.311 174.700 -0.009 0.000 1.005 16 T CA -0.252 61.984 62.100 0.226 0.000 1.025 16 T CB 1.403 70.394 68.868 0.204 0.000 0.977 16 T HN 0.431 nan 8.240 nan 0.000 0.458 17 L N 1.733 122.885 121.223 -0.118 0.000 2.408 17 L HA 0.569 4.908 4.340 -0.001 0.000 0.268 17 L C 0.016 176.788 176.870 -0.164 0.000 0.986 17 L CA -0.813 53.810 54.840 -0.361 0.000 0.820 17 L CB 2.416 43.868 42.059 -1.012 0.000 1.303 17 L HN 0.619 nan 8.230 nan 0.000 0.411 18 S N 0.841 116.480 115.700 -0.101 0.000 2.745 18 S HA 0.390 4.860 4.470 -0.001 0.000 0.292 18 S C 0.072 174.694 174.600 0.036 0.000 1.133 18 S CA -0.603 57.578 58.200 -0.033 0.000 0.998 18 S CB 1.026 64.220 63.200 -0.010 0.000 1.087 18 S HN 0.771 nan 8.310 nan 0.000 0.551 19 N N -0.098 118.654 118.700 0.087 0.000 2.738 19 N HA -0.130 4.610 4.740 -0.001 0.000 0.249 19 N C -0.929 174.747 175.510 0.276 0.000 1.047 19 N CA 0.239 53.392 53.050 0.171 0.000 0.707 19 N CB -1.519 37.069 38.487 0.169 0.000 0.937 19 N HN 0.282 nan 8.380 nan 0.000 0.545 20 V N 0.783 120.838 119.914 0.235 0.000 2.530 20 V HA 0.349 4.469 4.120 -0.001 0.000 0.282 20 V C 0.652 176.941 176.094 0.325 0.000 1.048 20 V CA -0.327 62.114 62.300 0.236 0.000 0.997 20 V CB 0.187 32.209 31.823 0.331 0.000 0.987 20 V HN 0.379 nan 8.190 nan 0.000 0.477 21 W N 3.976 125.388 121.300 0.187 0.000 2.689 21 W HA 0.770 5.429 4.660 -0.001 0.000 0.340 21 W C -0.555 176.065 176.519 0.168 0.000 1.060 21 W CA -1.350 56.089 57.345 0.156 0.000 1.218 21 W CB 0.799 30.337 29.460 0.129 0.000 1.410 21 W HN 0.317 nan 8.180 nan 0.000 0.528 22 K N 1.640 122.227 120.400 0.311 0.000 2.118 22 K HA 0.265 4.585 4.320 -0.001 0.000 0.264 22 K C -0.735 176.047 176.600 0.304 0.000 1.000 22 K CA -0.657 55.743 56.287 0.188 0.000 0.929 22 K CB 1.432 34.006 32.500 0.125 0.000 1.021 22 K HN 0.686 nan 8.250 nan 0.000 0.463 23 E N 0.916 121.264 120.200 0.246 0.000 3.191 23 E HA 0.159 4.508 4.350 -0.001 0.000 0.303 23 E C -1.001 175.699 176.600 0.167 0.000 1.197 23 E CA -0.257 56.294 56.400 0.251 0.000 0.901 23 E CB 0.466 30.361 29.700 0.326 0.000 1.446 23 E HN 0.851 nan 8.360 nan 0.000 0.385 24 G N 3.631 112.492 108.800 0.102 0.000 2.392 24 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.290 24 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.290 24 G C 0.237 175.153 174.900 0.026 0.000 1.032 24 G CA 0.356 45.491 45.100 0.058 0.000 1.269 24 G HN 0.757 nan 8.290 nan 0.000 0.511 25 D N -1.977 118.422 120.400 -0.001 0.000 3.077 25 D HA -0.186 4.454 4.640 -0.001 0.000 0.217 25 D C 0.554 176.781 176.300 -0.122 0.000 1.162 25 D CA 1.891 55.858 54.000 -0.055 0.000 0.943 25 D CB -1.253 39.518 40.800 -0.048 0.000 1.122 25 D HN 0.774 nan 8.370 nan 0.000 0.413 26 S N -0.494 115.141 115.700 -0.108 0.000 2.513 26 S HA 0.610 5.080 4.470 -0.001 0.000 0.299 26 S C 0.079 174.469 174.600 -0.352 0.000 1.087 26 S CA -0.762 57.290 58.200 -0.246 0.000 1.012 26 S CB 2.710 65.828 63.200 -0.138 0.000 1.044 26 S HN 0.089 nan 8.310 nan 0.000 0.485 27 R N 1.320 121.436 120.500 -0.640 0.000 2.460 27 R HA 0.609 4.949 4.340 -0.001 0.000 0.303 27 R C -1.536 174.272 176.300 -0.819 0.000 0.968 27 R CA -0.381 55.349 56.100 -0.617 0.000 0.889 27 R CB 0.993 30.880 30.300 -0.688 0.000 1.123 27 R HN 0.593 nan 8.270 nan 0.000 0.455 28 Y N 0.307 120.320 120.300 -0.479 0.000 2.512 28 Y HA 0.720 5.270 4.550 -0.001 0.000 0.348 28 Y C -0.221 175.108 175.900 -0.952 0.000 0.990 28 Y CA -0.933 56.772 58.100 -0.659 0.000 1.033 28 Y CB 2.502 40.358 38.460 -1.007 0.000 1.259 28 Y HN 0.638 nan 8.280 nan 0.000 0.461 29 A N 1.951 124.517 122.820 -0.423 0.000 2.539 29 A HA 0.635 4.954 4.320 -0.001 0.000 0.296 29 A C -1.679 175.925 177.584 0.033 0.000 1.073 29 A CA -0.923 50.922 52.037 -0.320 0.000 0.700 29 A CB 1.548 20.247 19.000 -0.503 0.000 1.296 29 A HN 0.770 nan 8.150 nan 0.000 0.405 30 N N 0.091 118.967 118.700 0.293 0.000 2.426 30 N HA 0.655 5.395 4.740 -0.001 0.000 0.275 30 N C -1.515 174.196 175.510 0.335 0.000 1.019 30 N CA 0.098 53.370 53.050 0.370 0.000 0.941 30 N CB 0.696 39.415 38.487 0.387 0.000 1.123 30 N HN 0.524 nan 8.380 nan 0.000 0.486 31 F N 2.504 122.587 119.950 0.221 0.000 2.653 31 F HA 0.278 4.805 4.527 0.000 0.000 0.327 31 F C -0.464 175.463 175.800 0.212 0.000 1.195 31 F CA -0.570 57.522 58.000 0.153 0.000 0.993 31 F CB 0.986 39.996 39.000 0.017 0.000 1.259 31 F HN 0.653 nan 8.300 nan 0.000 0.478 32 E N 4.701 124.618 120.200 -0.472 0.000 2.297 32 E HA -0.317 4.033 4.350 -0.001 0.000 0.228 32 E C -0.091 176.443 176.600 -0.110 0.000 1.213 32 E CA 0.830 56.999 56.400 -0.385 0.000 0.712 32 E CB -0.997 28.354 29.700 -0.580 0.000 1.202 32 E HN 0.799 nan 8.360 nan 0.000 0.376 33 N N -2.808 115.874 118.700 -0.031 0.000 2.741 33 N HA -0.203 4.537 4.740 -0.001 0.000 0.251 33 N C -0.788 174.746 175.510 0.039 0.000 1.112 33 N CA 1.535 54.593 53.050 0.013 0.000 0.750 33 N CB -1.796 36.684 38.487 -0.012 0.000 1.119 33 N HN 0.359 nan 8.380 nan 0.000 0.561 34 c N 0.734 119.385 118.600 0.084 0.000 2.455 34 c HA 0.619 5.189 4.570 -0.001 0.000 0.320 34 c C 0.868 174.997 174.090 0.064 0.000 1.226 34 c CA -0.968 55.369 56.329 0.013 0.000 1.569 34 c CB 1.203 43.654 42.510 -0.097 0.000 2.200 34 c HN 0.211 nan 8.230 nan 0.000 0.491 35 I N 3.368 123.950 120.570 0.021 0.000 2.325 35 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 35 I C -0.592 175.536 176.117 0.019 0.000 1.019 35 I CA 0.060 61.446 61.300 0.142 0.000 1.302 35 I CB 0.307 38.448 38.000 0.235 0.000 1.401 35 I HN 0.571 nan 8.210 nan 0.000 0.485 36 Y N 4.457 124.864 120.300 0.179 0.000 2.387 36 Y HA 0.407 4.956 4.550 -0.001 0.000 0.330 36 Y C 0.294 176.371 175.900 0.295 0.000 1.133 36 Y CA -0.626 57.605 58.100 0.217 0.000 1.152 36 Y CB 1.308 39.879 38.460 0.184 0.000 1.215 36 Y HN 0.474 nan 8.280 nan 0.000 0.466 37 E N 2.496 122.876 120.200 0.300 0.000 2.151 37 E HA 0.358 4.707 4.350 -0.001 0.000 0.275 37 E C -1.627 174.770 176.600 -0.339 0.000 0.936 37 E CA -1.044 55.294 56.400 -0.103 0.000 0.777 37 E CB 1.133 30.762 29.700 -0.117 0.000 1.108 37 E HN 0.572 nan 8.360 nan 0.000 0.401 38 L N 4.410 125.165 121.223 -0.780 0.000 2.367 38 L HA 0.309 4.649 4.340 -0.001 0.000 0.275 38 L C -0.702 175.746 176.870 -0.702 0.000 1.129 38 L CA 0.630 54.757 54.840 -1.189 0.000 0.839 38 L CB 0.716 41.926 42.059 -1.416 0.000 1.133 38 L HN 0.654 nan 8.230 nan 0.000 0.453 39 S N 2.809 118.175 115.700 -0.556 0.000 2.705 39 S HA 0.977 5.446 4.470 -0.001 0.000 0.280 39 S C 0.055 174.517 174.600 -0.230 0.000 1.174 39 S CA -0.321 57.695 58.200 -0.307 0.000 0.823 39 S CB 0.856 63.964 63.200 -0.154 0.000 1.162 39 S HN 1.696 nan 8.310 nan 0.000 0.487 40 G N 0.545 109.246 108.800 -0.164 0.000 2.562 40 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.250 40 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.250 40 G C -0.522 174.310 174.900 -0.112 0.000 1.269 40 G CA -0.197 44.823 45.100 -0.133 0.000 0.919 40 G HN 1.254 nan 8.290 nan 0.000 0.574 41 I N 2.562 123.089 120.570 -0.072 0.000 2.436 41 I HA 0.461 4.630 4.170 -0.001 0.000 0.289 41 I C 1.298 177.415 176.117 -0.000 0.000 1.083 41 I CA 0.654 61.936 61.300 -0.030 0.000 1.372 41 I CB 0.647 38.639 38.000 -0.013 0.000 1.408 41 I HN 0.761 nan 8.210 nan 0.000 0.516 42 G N 7.326 116.155 108.800 0.049 0.000 2.343 42 G HA2 0.725 4.685 3.960 -0.001 0.000 0.319 42 G HA3 0.725 4.685 3.960 -0.001 0.000 0.319 42 G C -0.683 174.412 174.900 0.324 0.000 1.126 42 G CA -0.426 44.801 45.100 0.211 0.000 0.889 42 G HN 0.526 nan 8.290 nan 0.000 0.457 43 I N 2.107 122.824 120.570 0.245 0.000 2.439 43 I HA 0.428 4.598 4.170 -0.001 0.000 0.283 43 I C 0.589 176.542 176.117 -0.272 0.000 1.023 43 I CA -0.541 60.772 61.300 0.022 0.000 1.100 43 I CB 2.203 40.226 38.000 0.038 0.000 1.238 43 I HN 0.553 nan 8.210 nan 0.000 0.445 44 G N 5.196 113.449 108.800 -0.912 0.000 2.400 44 G HA2 0.693 4.653 3.960 -0.001 0.000 0.333 44 G HA3 0.693 4.653 3.960 -0.001 0.000 0.333 44 G C -1.329 173.193 174.900 -0.629 0.000 1.143 44 G CA -0.330 43.829 45.100 -1.568 0.000 0.914 44 G HN 0.598 nan 8.290 nan 0.000 0.480 45 Y N -1.754 118.197 120.300 -0.581 0.000 2.829 45 Y HA 0.593 5.143 4.550 -0.001 0.000 0.322 45 Y C -0.062 175.721 175.900 -0.195 0.000 1.357 45 Y CA -1.246 56.678 58.100 -0.292 0.000 1.081 45 Y CB 0.977 39.325 38.460 -0.187 0.000 1.339 45 Y HN 0.498 nan 8.280 nan 0.000 0.469 46 D N 1.173 121.617 120.400 0.072 0.000 2.723 46 D HA -0.255 4.385 4.640 -0.001 0.000 0.236 46 D C -0.404 175.892 176.300 -0.006 0.000 1.138 46 D CA 1.754 55.769 54.000 0.024 0.000 0.676 46 D CB -1.313 39.466 40.800 -0.034 0.000 1.069 46 D HN 0.863 nan 8.370 nan 0.000 0.430 47 N N 0.635 119.337 118.700 0.003 0.000 2.671 47 N HA -0.243 4.497 4.740 -0.001 0.000 0.261 47 N C -0.009 175.533 175.510 0.053 0.000 1.053 47 N CA 1.604 54.670 53.050 0.026 0.000 0.732 47 N CB -0.477 38.035 38.487 0.043 0.000 0.887 47 N HN 0.389 nan 8.380 nan 0.000 0.546 48 D N -2.069 118.351 120.400 0.034 0.000 3.059 48 D HA -0.221 4.419 4.640 -0.001 0.000 0.213 48 D C 0.866 177.343 176.300 0.295 0.000 1.144 48 D CA 2.108 56.243 54.000 0.226 0.000 0.975 48 D CB -1.312 39.670 40.800 0.304 0.000 1.125 48 D HN 0.835 nan 8.370 nan 0.000 0.412 49 T N -4.331 110.282 114.554 0.097 0.000 3.044 49 T HA 0.346 4.695 4.350 -0.001 0.000 0.250 49 T C 0.576 175.301 174.700 0.042 0.000 1.081 49 T CA 0.295 62.469 62.100 0.124 0.000 1.040 49 T CB 0.406 69.330 68.868 0.094 0.000 0.962 49 T HN 0.024 nan 8.240 nan 0.000 0.506 50 S N 1.013 116.587 115.700 -0.210 0.000 2.707 50 S HA 0.558 5.028 4.470 -0.001 0.000 0.312 50 S C -1.733 172.542 174.600 -0.542 0.000 1.116 50 S CA -0.883 57.060 58.200 -0.428 0.000 1.078 50 S CB 0.629 63.267 63.200 -0.936 0.000 0.997 50 S HN 0.499 nan 8.310 nan 0.000 0.477 51 W N 2.349 123.616 121.300 -0.054 0.000 2.702 51 W HA 0.522 5.182 4.660 -0.001 0.000 0.331 51 W C 0.047 176.717 176.519 0.252 0.000 1.049 51 W CA -0.507 56.893 57.345 0.093 0.000 1.230 51 W CB 1.211 30.746 29.460 0.124 0.000 1.408 51 W HN 0.551 nan 8.180 nan 0.000 0.492 52 N N 1.875 120.791 118.700 0.360 0.000 2.417 52 N HA 0.764 5.503 4.740 -0.001 0.000 0.274 52 N C -0.089 175.529 175.510 0.179 0.000 0.987 52 N CA 0.102 53.337 53.050 0.308 0.000 0.912 52 N CB 1.141 39.770 38.487 0.237 0.000 1.177 52 N HN 0.608 nan 8.380 nan 0.000 0.490 53 G N 1.191 110.027 108.800 0.061 0.000 2.498 53 G HA2 0.034 3.994 3.960 -0.001 0.000 0.181 53 G HA3 0.034 3.994 3.960 -0.001 0.000 0.181 53 G C -1.805 172.969 174.900 -0.209 0.000 1.169 53 G CA -0.742 44.293 45.100 -0.109 0.000 0.992 53 G HN 0.599 nan 8.290 nan 0.000 0.490 54 H N -0.155 118.655 119.070 -0.433 0.000 2.552 54 H HA 0.442 4.998 4.556 -0.000 0.000 0.311 54 H C -1.230 173.727 175.328 -0.618 0.000 1.071 54 H CA -0.410 55.402 56.048 -0.394 0.000 1.307 54 H CB 0.707 30.320 29.762 -0.247 0.000 1.416 54 H HN 0.366 nan 8.280 nan 0.000 0.464 55 W N 4.360 125.143 121.300 -0.861 0.000 2.361 55 W HA 0.246 4.906 4.660 -0.000 0.000 0.314 55 W C -0.329 175.832 176.519 -0.597 0.000 1.041 55 W CA -0.641 56.244 57.345 -0.767 0.000 1.241 55 W CB 1.593 30.352 29.460 -1.168 0.000 1.279 55 W HN 0.417 nan 8.180 nan 0.000 0.436 56 T N 5.656 120.186 114.554 -0.040 0.000 2.779 56 T HA 0.350 4.700 4.350 -0.001 0.000 0.280 56 T C -2.476 172.312 174.700 0.146 0.000 0.987 56 T CA -1.686 60.443 62.100 0.048 0.000 0.966 56 T CB 1.445 70.308 68.868 -0.008 0.000 0.933 56 T HN 0.023 nan 8.240 nan 0.000 0.442 57 P HA 0.153 nan 4.420 nan 0.000 0.276 57 P C 0.719 177.966 177.300 -0.090 0.000 1.235 57 P CA -0.311 62.619 63.100 -0.284 0.000 0.772 57 P CB 1.115 32.566 31.700 -0.416 0.000 0.871 58 V N 1.545 121.425 119.914 -0.057 0.000 3.013 58 V HA 0.314 4.433 4.120 -0.001 0.000 0.238 58 V C 0.861 176.953 176.094 -0.004 0.000 1.161 58 V CA 0.564 62.873 62.300 0.014 0.000 1.170 58 V CB -0.587 31.297 31.823 0.101 0.000 0.917 58 V HN 0.634 nan 8.190 nan 0.000 0.478 59 R N 0.397 120.886 120.500 -0.018 0.000 2.844 59 R HA 0.854 5.193 4.340 -0.001 0.000 0.264 59 R C -0.848 175.442 176.300 -0.017 0.000 1.077 59 R CA -0.196 55.897 56.100 -0.012 0.000 0.953 59 R CB 1.388 31.690 30.300 0.004 0.000 1.272 59 R HN 0.329 nan 8.270 nan 0.000 0.447 60 A N 0.650 123.469 122.820 -0.002 0.000 2.282 60 A HA 0.773 5.093 4.320 -0.001 0.000 0.319 60 A C 0.127 177.729 177.584 0.029 0.000 1.121 60 A CA -0.263 51.777 52.037 0.005 0.000 0.836 60 A CB 1.008 20.007 19.000 -0.002 0.000 1.146 60 A HN 0.920 nan 8.150 nan 0.000 0.494 61 A N 0.000 122.843 122.820 0.039 0.000 2.254 61 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 61 A CA 0.000 52.065 52.037 0.047 0.000 0.836 61 A CB 0.000 19.031 19.000 0.052 0.000 0.831 61 A HN 0.000 nan 8.150 nan 0.000 0.486