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_A DATA FIRST_RESID 1 DATA SEQUENCE ATTDAEcLSK PAFDGTLSNV WKEGDSRYAN FENcIYELSG IGIGYDNDTS DATA SEQUENCE WNGHWTPVRA AD 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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 T N -0.614 113.934 114.554 -0.009 0.000 2.887 2 T HA 0.843 5.193 4.350 -0.000 0.000 0.288 2 T C 0.124 174.820 174.700 -0.006 0.000 1.021 2 T CA 0.050 62.146 62.100 -0.008 0.000 1.000 2 T CB 1.483 70.346 68.868 -0.008 0.000 1.034 2 T HN 1.756 nan 8.240 nan 0.000 0.467 3 T N -0.560 113.991 114.554 -0.005 0.000 2.944 3 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 3 T C 0.451 175.148 174.700 -0.006 0.000 1.010 3 T CA -0.792 61.305 62.100 -0.005 0.000 1.025 3 T CB 1.134 70.001 68.868 -0.003 0.000 1.079 3 T HN 0.488 nan 8.240 nan 0.000 0.516 4 D N 0.858 121.254 120.400 -0.006 0.000 2.144 4 D HA -0.060 4.579 4.640 -0.000 0.000 0.199 4 D C 2.265 178.561 176.300 -0.007 0.000 0.984 4 D CA 1.534 55.529 54.000 -0.008 0.000 0.834 4 D CB -0.514 40.282 40.800 -0.006 0.000 0.955 4 D HN 0.742 nan 8.370 nan 0.000 0.465 5 A N 0.891 123.709 122.820 -0.002 0.000 1.969 5 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 5 A C 2.094 179.680 177.584 0.004 0.000 1.169 5 A CA 1.439 53.477 52.037 0.002 0.000 0.635 5 A CB -0.415 18.587 19.000 0.004 0.000 0.810 5 A HN 0.249 nan 8.150 nan 0.000 0.445 6 E N -0.525 119.677 120.200 0.002 0.000 2.072 6 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 6 E C 1.911 178.514 176.600 0.006 0.000 0.985 6 E CA 1.558 57.962 56.400 0.006 0.000 0.801 6 E CB -0.250 29.452 29.700 0.003 0.000 0.750 6 E HN 0.601 nan 8.360 nan 0.000 0.452 7 c N 0.503 119.097 118.600 -0.010 0.000 2.446 7 c HA -0.039 4.531 4.570 -0.000 0.000 0.277 7 c C 2.624 176.692 174.090 -0.037 0.000 1.275 7 c CA 0.357 56.663 56.329 -0.037 0.000 1.727 7 c CB -0.922 41.545 42.510 -0.072 0.000 2.010 7 c HN 0.472 nan 8.230 nan 0.000 0.486 8 L N 0.825 122.035 121.223 -0.020 0.000 2.265 8 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 8 L C 2.416 179.298 176.870 0.021 0.000 1.117 8 L CA 1.097 55.935 54.840 -0.004 0.000 0.782 8 L CB -0.413 41.647 42.059 0.001 0.000 0.914 8 L HN 0.328 nan 8.230 nan 0.000 0.441 9 S N -1.299 114.418 115.700 0.028 0.000 2.470 9 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 9 S C 0.782 175.422 174.600 0.066 0.000 1.006 9 S CA 0.323 58.548 58.200 0.042 0.000 0.934 9 S CB 0.006 63.226 63.200 0.034 0.000 0.778 9 S HN 0.308 nan 8.310 nan 0.000 0.517 10 K N 2.513 122.962 120.400 0.082 0.000 2.355 10 K HA 0.151 4.471 4.320 -0.000 0.000 0.270 10 K C -2.446 174.262 176.600 0.180 0.000 1.003 10 K CA -1.184 55.187 56.287 0.140 0.000 0.957 10 K CB 0.013 32.624 32.500 0.185 0.000 0.939 10 K HN 0.130 nan 8.250 nan 0.000 0.482 11 P HA 0.103 nan 4.420 nan 0.000 0.276 11 P C -1.280 176.198 177.300 0.296 0.000 1.244 11 P CA -0.513 62.713 63.100 0.210 0.000 0.801 11 P CB 0.932 32.739 31.700 0.179 0.000 1.006 12 A N 2.408 125.358 122.820 0.217 0.000 2.331 12 A HA 0.602 4.922 4.320 -0.000 0.000 0.283 12 A C -0.150 177.513 177.584 0.131 0.000 1.142 12 A CA -0.455 51.647 52.037 0.109 0.000 0.812 12 A CB -0.535 18.457 19.000 -0.013 0.000 1.074 12 A HN 0.548 nan 8.150 nan 0.000 0.497 13 F N -0.038 119.879 119.950 -0.055 0.000 2.618 13 F HA 0.722 5.249 4.527 0.000 0.000 0.332 13 F C -0.696 175.111 175.800 0.012 0.000 1.061 13 F CA -1.382 56.608 58.000 -0.016 0.000 0.974 13 F CB 1.517 40.477 39.000 -0.067 0.000 1.310 13 F HN 0.353 nan 8.300 nan 0.000 0.491 14 D N 1.115 121.674 120.400 0.264 0.000 2.460 14 D HA 0.552 5.192 4.640 -0.000 0.000 0.232 14 D C 0.005 176.479 176.300 0.290 0.000 1.079 14 D CA 0.072 54.194 54.000 0.204 0.000 0.864 14 D CB 1.332 42.242 40.800 0.183 0.000 1.048 14 D HN 1.030 nan 8.370 nan 0.000 0.523 15 G N 0.832 109.835 108.800 0.339 0.000 2.494 15 G HA2 0.378 4.338 3.960 -0.000 0.000 0.308 15 G HA3 0.378 4.338 3.960 -0.000 0.000 0.308 15 G C -1.147 173.990 174.900 0.394 0.000 1.263 15 G CA -0.517 44.788 45.100 0.343 0.000 0.840 15 G HN 0.176 nan 8.290 nan 0.000 0.479 16 T N 0.721 115.432 114.554 0.262 0.000 2.859 16 T HA 0.719 5.069 4.350 -0.000 0.000 0.281 16 T C -0.379 174.318 174.700 -0.006 0.000 1.005 16 T CA -0.250 61.986 62.100 0.227 0.000 1.025 16 T CB 1.397 70.388 68.868 0.205 0.000 0.977 16 T HN 0.431 nan 8.240 nan 0.000 0.458 17 L N 1.746 122.899 121.223 -0.115 0.000 2.408 17 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 17 L C 0.024 176.797 176.870 -0.163 0.000 0.986 17 L CA -0.812 53.813 54.840 -0.359 0.000 0.820 17 L CB 2.409 43.863 42.059 -1.010 0.000 1.303 17 L HN 0.619 nan 8.230 nan 0.000 0.411 18 S N 0.852 116.492 115.700 -0.100 0.000 2.745 18 S HA 0.389 4.859 4.470 -0.000 0.000 0.292 18 S C 0.083 174.704 174.600 0.036 0.000 1.133 18 S CA -0.600 57.580 58.200 -0.033 0.000 0.998 18 S CB 1.020 64.214 63.200 -0.010 0.000 1.087 18 S HN 0.772 nan 8.310 nan 0.000 0.551 19 N N -0.111 118.641 118.700 0.087 0.000 2.738 19 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 19 N C -0.920 174.756 175.510 0.276 0.000 1.047 19 N CA 0.241 53.393 53.050 0.171 0.000 0.707 19 N CB -1.529 37.059 38.487 0.169 0.000 0.937 19 N HN 0.282 nan 8.380 nan 0.000 0.545 20 V N 0.771 120.826 119.914 0.235 0.000 2.555 20 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 20 V C 0.654 176.943 176.094 0.325 0.000 1.044 20 V CA -0.314 62.128 62.300 0.236 0.000 1.026 20 V CB 0.183 32.205 31.823 0.332 0.000 0.981 20 V HN 0.378 nan 8.190 nan 0.000 0.480 21 W N 3.926 125.338 121.300 0.188 0.000 2.689 21 W HA 0.771 5.430 4.660 -0.001 0.000 0.340 21 W C -0.563 176.056 176.519 0.168 0.000 1.060 21 W CA -1.361 56.078 57.345 0.157 0.000 1.218 21 W CB 0.815 30.353 29.460 0.129 0.000 1.410 21 W HN 0.314 nan 8.180 nan 0.000 0.528 22 K N 1.693 122.279 120.400 0.311 0.000 2.118 22 K HA 0.286 4.606 4.320 -0.000 0.000 0.264 22 K C -0.603 176.181 176.600 0.306 0.000 1.000 22 K CA -0.554 55.846 56.287 0.188 0.000 0.929 22 K CB 1.198 33.773 32.500 0.126 0.000 1.021 22 K HN 0.619 nan 8.250 nan 0.000 0.463 23 E N 0.904 121.254 120.200 0.250 0.000 3.191 23 E HA 0.137 4.487 4.350 -0.000 0.000 0.303 23 E C -1.049 175.652 176.600 0.168 0.000 1.197 23 E CA -0.369 56.183 56.400 0.254 0.000 0.901 23 E CB 1.134 31.026 29.700 0.320 0.000 1.446 23 E HN 0.907 nan 8.360 nan 0.000 0.385 24 G N 3.054 111.916 108.800 0.102 0.000 2.422 24 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.290 24 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.290 24 G C 0.200 175.114 174.900 0.024 0.000 1.059 24 G CA 0.359 45.493 45.100 0.057 0.000 1.242 24 G HN 0.747 nan 8.290 nan 0.000 0.520 25 D N -1.931 118.467 120.400 -0.003 0.000 3.039 25 D HA -0.185 4.454 4.640 -0.000 0.000 0.222 25 D C 0.486 176.709 176.300 -0.128 0.000 1.179 25 D CA 1.881 55.846 54.000 -0.059 0.000 0.880 25 D CB -1.271 39.498 40.800 -0.051 0.000 1.115 25 D HN 0.786 nan 8.370 nan 0.000 0.416 26 S N -0.251 115.381 115.700 -0.114 0.000 2.532 26 S HA 0.546 5.016 4.470 -0.000 0.000 0.299 26 S C 0.084 174.461 174.600 -0.372 0.000 1.105 26 S CA -0.772 57.276 58.200 -0.254 0.000 1.018 26 S CB 2.576 65.695 63.200 -0.135 0.000 1.021 26 S HN 0.092 nan 8.310 nan 0.000 0.483 27 R N 1.662 121.780 120.500 -0.638 0.000 2.368 27 R HA 0.586 4.925 4.340 -0.000 0.000 0.302 27 R C -1.420 174.394 176.300 -0.810 0.000 1.002 27 R CA -0.302 55.430 56.100 -0.614 0.000 0.929 27 R CB 0.810 30.702 30.300 -0.680 0.000 1.073 27 R HN 0.588 nan 8.270 nan 0.000 0.464 28 Y N 0.325 120.339 120.300 -0.476 0.000 2.512 28 Y HA 0.701 5.251 4.550 -0.000 0.000 0.348 28 Y C -0.194 175.137 175.900 -0.948 0.000 0.990 28 Y CA -0.931 56.775 58.100 -0.656 0.000 1.033 28 Y CB 2.465 40.322 38.460 -1.004 0.000 1.259 28 Y HN 0.629 nan 8.280 nan 0.000 0.461 29 A N 1.962 124.532 122.820 -0.418 0.000 2.539 29 A HA 0.634 4.954 4.320 -0.000 0.000 0.296 29 A C -1.675 175.929 177.584 0.033 0.000 1.073 29 A CA -0.923 50.925 52.037 -0.316 0.000 0.700 29 A CB 1.542 20.241 19.000 -0.502 0.000 1.296 29 A HN 0.770 nan 8.150 nan 0.000 0.405 30 N N 0.099 118.973 118.700 0.290 0.000 2.426 30 N HA 0.654 5.394 4.740 -0.000 0.000 0.275 30 N C -1.519 174.191 175.510 0.334 0.000 1.019 30 N CA 0.099 53.370 53.050 0.369 0.000 0.941 30 N CB 0.695 39.415 38.487 0.387 0.000 1.123 30 N HN 0.523 nan 8.380 nan 0.000 0.486 31 F N 2.515 122.598 119.950 0.221 0.000 2.653 31 F HA 0.279 4.806 4.527 -0.000 0.000 0.327 31 F C -0.454 175.472 175.800 0.211 0.000 1.195 31 F CA -0.572 57.520 58.000 0.153 0.000 0.993 31 F CB 0.978 39.988 39.000 0.017 0.000 1.259 31 F HN 0.651 nan 8.300 nan 0.000 0.478 32 E N 4.693 124.609 120.200 -0.473 0.000 2.297 32 E HA -0.317 4.033 4.350 -0.000 0.000 0.228 32 E C -0.091 176.442 176.600 -0.111 0.000 1.213 32 E CA 0.827 56.996 56.400 -0.385 0.000 0.712 32 E CB -0.998 28.354 29.700 -0.581 0.000 1.202 32 E HN 0.800 nan 8.360 nan 0.000 0.376 33 N N -2.800 115.881 118.700 -0.032 0.000 2.741 33 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 33 N C -0.791 174.743 175.510 0.040 0.000 1.112 33 N CA 1.536 54.594 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 0.737 119.388 118.600 0.084 0.000 2.455 34 c HA 0.619 5.189 4.570 -0.000 0.000 0.320 34 c C 0.873 175.003 174.090 0.066 0.000 1.226 34 c CA -0.970 55.368 56.329 0.015 0.000 1.569 34 c CB 1.183 43.637 42.510 -0.093 0.000 2.200 34 c HN 0.211 nan 8.230 nan 0.000 0.491 35 I N 3.374 123.956 120.570 0.021 0.000 2.325 35 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 35 I C -0.590 175.537 176.117 0.018 0.000 1.019 35 I CA 0.058 61.443 61.300 0.141 0.000 1.302 35 I CB 0.308 38.448 38.000 0.232 0.000 1.401 35 I HN 0.572 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 0.408 4.958 4.550 -0.000 0.000 0.330 36 Y C 0.291 176.371 175.900 0.300 0.000 1.133 36 Y CA -0.626 57.606 58.100 0.219 0.000 1.152 36 Y CB 1.312 39.883 38.460 0.185 0.000 1.215 36 Y HN 0.474 nan 8.280 nan 0.000 0.466 37 E N 2.492 122.875 120.200 0.305 0.000 2.158 37 E HA 0.358 4.708 4.350 -0.000 0.000 0.271 37 E C -1.627 174.772 176.600 -0.334 0.000 0.911 37 E CA -1.045 55.298 56.400 -0.095 0.000 0.767 37 E CB 1.139 30.772 29.700 -0.111 0.000 1.120 37 E HN 0.572 nan 8.360 nan 0.000 0.405 38 L N 4.398 125.156 121.223 -0.775 0.000 2.367 38 L HA 0.311 4.650 4.340 -0.000 0.000 0.275 38 L C -0.700 175.751 176.870 -0.699 0.000 1.129 38 L CA 0.631 54.760 54.840 -1.186 0.000 0.839 38 L CB 0.720 41.931 42.059 -1.414 0.000 1.133 38 L HN 0.654 nan 8.230 nan 0.000 0.453 39 S N 2.802 118.170 115.700 -0.554 0.000 2.705 39 S HA 0.976 5.446 4.470 -0.000 0.000 0.280 39 S C 0.057 174.520 174.600 -0.229 0.000 1.174 39 S CA -0.323 57.694 58.200 -0.306 0.000 0.823 39 S CB 0.844 63.952 63.200 -0.153 0.000 1.162 39 S HN 1.698 nan 8.310 nan 0.000 0.487 40 G N 0.539 109.241 108.800 -0.163 0.000 2.562 40 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.250 40 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.250 40 G C -0.524 174.308 174.900 -0.112 0.000 1.269 40 G CA -0.191 44.829 45.100 -0.133 0.000 0.919 40 G HN 1.251 nan 8.290 nan 0.000 0.574 41 I N 2.559 123.086 120.570 -0.072 0.000 2.436 41 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 41 I C 1.299 177.416 176.117 -0.000 0.000 1.083 41 I CA 0.656 61.937 61.300 -0.030 0.000 1.372 41 I CB 0.665 38.657 38.000 -0.013 0.000 1.408 41 I HN 0.761 nan 8.210 nan 0.000 0.516 42 G N 7.333 116.162 108.800 0.048 0.000 2.343 42 G HA2 0.723 4.682 3.960 -0.000 0.000 0.319 42 G HA3 0.723 4.682 3.960 -0.000 0.000 0.319 42 G C -0.679 174.416 174.900 0.326 0.000 1.126 42 G CA -0.422 44.804 45.100 0.211 0.000 0.889 42 G HN 0.525 nan 8.290 nan 0.000 0.457 43 I N 2.116 122.834 120.570 0.247 0.000 2.439 43 I HA 0.430 4.599 4.170 -0.000 0.000 0.283 43 I C 0.588 176.544 176.117 -0.269 0.000 1.023 43 I CA -0.537 60.777 61.300 0.024 0.000 1.100 43 I CB 2.204 40.228 38.000 0.039 0.000 1.238 43 I HN 0.552 nan 8.210 nan 0.000 0.445 44 G N 5.192 113.448 108.800 -0.907 0.000 2.400 44 G HA2 0.695 4.655 3.960 -0.000 0.000 0.333 44 G HA3 0.695 4.655 3.960 -0.000 0.000 0.333 44 G C -1.336 173.186 174.900 -0.630 0.000 1.143 44 G CA -0.334 43.827 45.100 -1.566 0.000 0.914 44 G HN 0.597 nan 8.290 nan 0.000 0.480 45 Y N -1.761 118.189 120.300 -0.583 0.000 2.829 45 Y HA 0.593 5.142 4.550 -0.001 0.000 0.322 45 Y C -0.064 175.719 175.900 -0.196 0.000 1.357 45 Y CA -1.245 56.680 58.100 -0.293 0.000 1.081 45 Y CB 0.975 39.323 38.460 -0.187 0.000 1.339 45 Y HN 0.499 nan 8.280 nan 0.000 0.469 46 D N 1.192 121.634 120.400 0.070 0.000 2.723 46 D HA -0.255 4.385 4.640 -0.000 0.000 0.236 46 D C -0.401 175.895 176.300 -0.007 0.000 1.138 46 D CA 1.761 55.775 54.000 0.023 0.000 0.676 46 D CB -1.308 39.471 40.800 -0.034 0.000 1.069 46 D HN 0.865 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 -0.000 0.000 0.261 47 N C -0.004 175.538 175.510 0.054 0.000 1.053 47 N CA 1.607 54.673 53.050 0.026 0.000 0.732 47 N CB -0.481 38.031 38.487 0.043 0.000 0.887 47 N HN 0.388 nan 8.380 nan 0.000 0.546 48 D N -2.069 118.352 120.400 0.035 0.000 3.059 48 D HA -0.221 4.419 4.640 -0.000 0.000 0.213 48 D C 0.869 177.347 176.300 0.296 0.000 1.144 48 D CA 2.116 56.254 54.000 0.230 0.000 0.975 48 D CB -1.314 39.670 40.800 0.306 0.000 1.125 48 D HN 0.838 nan 8.370 nan 0.000 0.412 49 T N -4.316 110.297 114.554 0.098 0.000 3.044 49 T HA 0.344 4.693 4.350 -0.000 0.000 0.250 49 T C 0.579 175.303 174.700 0.041 0.000 1.081 49 T CA 0.305 62.479 62.100 0.123 0.000 1.040 49 T CB 0.403 69.327 68.868 0.094 0.000 0.962 49 T HN 0.024 nan 8.240 nan 0.000 0.506 50 S N 1.006 116.580 115.700 -0.212 0.000 2.707 50 S HA 0.558 5.028 4.470 -0.000 0.000 0.312 50 S C -1.737 172.538 174.600 -0.542 0.000 1.116 50 S CA -0.883 57.059 58.200 -0.429 0.000 1.078 50 S CB 0.630 63.268 63.200 -0.938 0.000 0.997 50 S HN 0.499 nan 8.310 nan 0.000 0.477 51 W N 2.348 123.617 121.300 -0.053 0.000 2.702 51 W HA 0.522 5.182 4.660 -0.000 0.000 0.331 51 W C 0.044 176.715 176.519 0.253 0.000 1.049 51 W CA -0.508 56.894 57.345 0.094 0.000 1.230 51 W CB 1.210 30.745 29.460 0.125 0.000 1.408 51 W HN 0.551 nan 8.180 nan 0.000 0.492 52 N N 1.879 120.795 118.700 0.361 0.000 2.417 52 N HA 0.764 5.504 4.740 -0.000 0.000 0.274 52 N C -0.086 175.532 175.510 0.180 0.000 0.987 52 N CA 0.107 53.342 53.050 0.309 0.000 0.912 52 N CB 1.141 39.771 38.487 0.238 0.000 1.177 52 N HN 0.609 nan 8.380 nan 0.000 0.490 53 G N 1.192 110.029 108.800 0.062 0.000 2.498 53 G HA2 0.034 3.993 3.960 -0.000 0.000 0.181 53 G HA3 0.034 3.993 3.960 -0.000 0.000 0.181 53 G C -1.807 172.968 174.900 -0.209 0.000 1.169 53 G CA -0.744 44.291 45.100 -0.108 0.000 0.992 53 G HN 0.600 nan 8.290 nan 0.000 0.490 54 H N -0.157 118.654 119.070 -0.432 0.000 2.552 54 H HA 0.444 4.999 4.556 -0.000 0.000 0.311 54 H C -1.232 173.726 175.328 -0.616 0.000 1.071 54 H CA -0.406 55.406 56.048 -0.393 0.000 1.307 54 H CB 0.707 30.322 29.762 -0.246 0.000 1.416 54 H HN 0.366 nan 8.280 nan 0.000 0.464 55 W N 4.352 125.136 121.300 -0.860 0.000 2.361 55 W HA 0.246 4.907 4.660 0.001 0.000 0.314 55 W C -0.332 175.829 176.519 -0.596 0.000 1.041 55 W CA -0.640 56.246 57.345 -0.765 0.000 1.241 55 W CB 1.598 30.359 29.460 -1.165 0.000 1.279 55 W HN 0.417 nan 8.180 nan 0.000 0.436 56 T N 5.649 120.180 114.554 -0.038 0.000 2.779 56 T HA 0.351 4.701 4.350 -0.000 0.000 0.280 56 T C -2.477 172.311 174.700 0.147 0.000 0.987 56 T CA -1.685 60.444 62.100 0.049 0.000 0.966 56 T CB 1.449 70.314 68.868 -0.006 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 0.717 177.963 177.300 -0.090 0.000 1.235 57 P CA -0.310 62.620 63.100 -0.284 0.000 0.772 57 P CB 1.117 32.567 31.700 -0.416 0.000 0.871 58 V N 1.540 121.420 119.914 -0.058 0.000 3.013 58 V HA 0.315 4.434 4.120 -0.000 0.000 0.238 58 V C 0.859 176.950 176.094 -0.006 0.000 1.161 58 V CA 0.562 62.870 62.300 0.013 0.000 1.170 58 V CB -0.582 31.301 31.823 0.099 0.000 0.917 58 V HN 0.635 nan 8.190 nan 0.000 0.478 59 R N 0.397 120.885 120.500 -0.020 0.000 2.844 59 R HA 0.853 5.193 4.340 -0.000 0.000 0.264 59 R C -0.848 175.442 176.300 -0.018 0.000 1.077 59 R CA -0.196 55.896 56.100 -0.013 0.000 0.953 59 R CB 1.385 31.686 30.300 0.002 0.000 1.272 59 R HN 0.330 nan 8.270 nan 0.000 0.447 60 A N 0.595 123.413 122.820 -0.003 0.000 2.282 60 A HA 0.744 5.063 4.320 -0.000 0.000 0.319 60 A C -0.160 177.441 177.584 0.029 0.000 1.121 60 A CA -0.401 51.639 52.037 0.004 0.000 0.836 60 A CB 1.025 20.024 19.000 -0.002 0.000 1.146 60 A HN 0.870 nan 8.150 nan 0.000 0.494 61 A N 2.135 124.978 122.820 0.039 0.000 2.492 61 A HA 0.446 4.766 4.320 -0.000 0.000 0.254 61 A C 0.467 178.057 177.584 0.011 0.000 1.091 61 A CA -0.129 51.936 52.037 0.047 0.000 0.768 61 A CB -0.312 18.719 19.000 0.052 0.000 1.028 61 A HN 0.886 nan 8.150 nan 0.000 0.498 62 D N 0.000 120.397 120.400 -0.005 0.000 0.000 62 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 62 D CA 0.000 53.985 54.000 -0.025 0.000 0.000 62 D CB 0.000 40.775 40.800 -0.042 0.000 0.000 62 D HN 0.000 nan 8.370 nan 0.000 0.000