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 2otj_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.189 176.300 -0.184 0.000 0.000 10 R CA 0.000 56.044 56.100 -0.094 0.000 0.000 10 R CB 0.000 30.270 30.300 -0.049 0.000 0.000 11 S N 0.402 116.006 115.700 -0.160 0.000 2.840 11 S HA 0.134 4.604 4.470 -0.000 0.000 0.235 11 S C 1.100 175.604 174.600 -0.160 0.000 0.968 11 S CA 0.191 58.232 58.200 -0.265 0.000 1.026 11 S CB 0.316 63.542 63.200 0.042 0.000 0.788 11 S HN 0.590 nan 8.310 nan 0.000 0.487 12 G N 2.619 111.338 108.800 -0.135 0.000 2.511 12 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 12 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 12 G C 1.486 176.353 174.900 -0.054 0.000 1.133 12 G CA -0.059 45.007 45.100 -0.055 0.000 0.792 12 G HN 0.633 nan 8.290 nan 0.000 0.539 13 R N -0.519 119.883 120.500 -0.162 0.000 2.235 13 R HA 0.168 4.508 4.340 -0.000 0.000 0.213 13 R C 1.517 177.862 176.300 0.075 0.000 1.059 13 R CA 0.479 56.518 56.100 -0.102 0.000 0.997 13 R CB -0.590 29.591 30.300 -0.197 0.000 0.884 13 R HN 0.392 nan 8.270 nan 0.000 0.462 14 F N 1.936 121.948 119.950 0.103 0.000 2.811 14 F HA 0.154 4.681 4.527 0.000 0.000 0.301 14 F C 1.810 177.667 175.800 0.095 0.000 1.151 14 F CA -0.076 58.044 58.000 0.200 0.000 1.412 14 F CB 0.111 39.290 39.000 0.297 0.000 1.113 14 F HN 0.356 nan 8.300 nan 0.000 0.579 15 G N 1.470 110.393 108.800 0.204 0.000 2.614 15 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.303 15 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.303 15 G C 0.842 175.780 174.900 0.064 0.000 1.270 15 G CA 0.163 45.319 45.100 0.094 0.000 0.988 15 G HN 0.449 nan 8.290 nan 0.000 0.551 16 A N 0.177 122.997 122.820 -0.001 0.000 2.370 16 A HA 0.514 4.834 4.320 -0.000 0.000 0.238 16 A C 1.306 178.829 177.584 -0.102 0.000 1.289 16 A CA 0.769 52.790 52.037 -0.027 0.000 0.885 16 A CB -0.098 18.883 19.000 -0.031 0.000 0.961 16 A HN 0.560 nan 8.150 nan 0.000 0.499 17 R N -2.181 118.201 120.500 -0.195 0.000 2.549 17 R HA 0.518 4.858 4.340 -0.000 0.000 0.267 17 R C -0.054 175.934 176.300 -0.519 0.000 1.045 17 R CA -0.365 55.403 56.100 -0.555 0.000 1.115 17 R CB 0.270 29.913 30.300 -1.096 0.000 1.121 17 R HN 0.427 nan 8.270 nan 0.000 0.543 18 Y N -1.194 119.053 120.300 -0.087 0.000 3.297 18 Y HA -0.341 4.209 4.550 -0.000 0.000 0.442 18 Y C 0.848 176.706 175.900 -0.071 0.000 1.265 18 Y CA 0.969 58.995 58.100 -0.123 0.000 2.337 18 Y CB -1.658 36.645 38.460 -0.263 0.000 0.876 18 Y HN 1.039 nan 8.280 nan 0.000 0.487 19 G N -0.315 108.520 108.800 0.059 0.000 2.612 19 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 19 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 19 G C 0.081 175.019 174.900 0.064 0.000 1.274 19 G CA -0.244 44.883 45.100 0.045 0.000 0.849 19 G HN 0.288 nan 8.290 nan 0.000 0.595 20 R N -0.292 120.236 120.500 0.045 0.000 2.109 20 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 20 R C 2.759 179.089 176.300 0.049 0.000 1.132 20 R CA 2.228 58.356 56.100 0.047 0.000 0.907 20 R CB -0.942 29.377 30.300 0.032 0.000 0.825 20 R HN 0.454 nan 8.270 nan 0.000 0.432 21 V N 1.096 121.031 119.914 0.035 0.000 2.233 21 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 21 V C 2.427 178.539 176.094 0.031 0.000 1.063 21 V CA 2.279 64.596 62.300 0.028 0.000 1.032 21 V CB -0.661 31.173 31.823 0.018 0.000 0.645 21 V HN 0.377 nan 8.190 nan 0.000 0.446 22 S N 0.124 115.841 115.700 0.028 0.000 2.365 22 S HA -0.275 4.195 4.470 -0.000 0.000 0.221 22 S C 1.983 176.615 174.600 0.053 0.000 1.037 22 S CA 2.291 60.496 58.200 0.010 0.000 1.060 22 S CB -0.471 62.717 63.200 -0.021 0.000 0.974 22 S HN 0.780 nan 8.310 nan 0.000 0.427 23 R N 1.325 121.897 120.500 0.121 0.000 2.276 23 R HA 0.132 4.472 4.340 -0.000 0.000 0.203 23 R C 2.183 178.574 176.300 0.151 0.000 1.017 23 R CA 0.900 57.145 56.100 0.243 0.000 1.010 23 R CB -0.236 30.311 30.300 0.413 0.000 0.900 23 R HN 0.288 nan 8.270 nan 0.000 0.469 24 R N 1.408 121.963 120.500 0.091 0.000 2.073 24 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 24 R C 1.872 178.197 176.300 0.042 0.000 1.120 24 R CA 1.077 57.212 56.100 0.059 0.000 0.967 24 R CB 0.010 30.336 30.300 0.043 0.000 0.862 24 R HN 0.218 nan 8.270 nan 0.000 0.436 25 R N -0.053 120.467 120.500 0.034 0.000 2.148 25 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 25 R C 2.161 178.458 176.300 -0.005 0.000 1.088 25 R CA 0.907 57.013 56.100 0.010 0.000 0.985 25 R CB 0.054 30.354 30.300 -0.001 0.000 0.880 25 R HN 0.104 nan 8.270 nan 0.000 0.451 26 V N 0.791 120.722 119.914 0.029 0.000 2.453 26 V HA -0.188 3.933 4.120 -0.000 0.000 0.247 26 V C 2.369 178.461 176.094 -0.003 0.000 1.048 26 V CA 1.909 64.224 62.300 0.026 0.000 1.049 26 V CB -0.500 31.435 31.823 0.187 0.000 0.672 26 V HN 0.361 nan 8.190 nan 0.000 0.457 27 A N -0.084 122.746 122.820 0.016 0.000 1.855 27 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 27 A C 2.171 179.755 177.584 0.001 0.000 1.191 27 A CA 1.782 53.818 52.037 -0.002 0.000 0.613 27 A CB -0.499 18.508 19.000 0.011 0.000 0.829 27 A HN 0.583 nan 8.150 nan 0.000 0.442 28 E N -0.249 119.956 120.200 0.008 0.000 2.038 28 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 28 E C 1.930 178.540 176.600 0.017 0.000 1.000 28 E CA 1.496 57.905 56.400 0.014 0.000 0.803 28 E CB -0.359 29.351 29.700 0.016 0.000 0.750 28 E HN 0.688 nan 8.360 nan 0.000 0.448 29 I N 1.145 121.709 120.570 -0.010 0.000 2.226 29 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 29 I C 2.256 178.379 176.117 0.010 0.000 1.100 29 I CA 1.209 62.496 61.300 -0.023 0.000 1.374 29 I CB -0.239 37.666 38.000 -0.159 0.000 1.057 29 I HN 0.100 nan 8.210 nan 0.000 0.413 30 E N -0.026 120.165 120.200 -0.014 0.000 2.208 30 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 30 E C 2.236 178.866 176.600 0.050 0.000 0.988 30 E CA 1.057 57.467 56.400 0.017 0.000 0.828 30 E CB -0.003 29.682 29.700 -0.024 0.000 0.763 30 E HN 0.339 nan 8.360 nan 0.000 0.478 31 S N 1.209 116.932 115.700 0.038 0.000 2.343 31 S HA -0.236 4.234 4.470 -0.000 0.000 0.219 31 S C 2.034 176.679 174.600 0.075 0.000 1.033 31 S CA 1.538 59.763 58.200 0.041 0.000 1.014 31 S CB -0.106 63.110 63.200 0.027 0.000 0.915 31 S HN 0.283 nan 8.310 nan 0.000 0.435 32 E N 0.011 120.268 120.200 0.095 0.000 2.153 32 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 32 E C 2.124 178.878 176.600 0.257 0.000 0.988 32 E CA 1.182 57.668 56.400 0.144 0.000 0.811 32 E CB -0.247 29.530 29.700 0.128 0.000 0.746 32 E HN 0.686 nan 8.360 nan 0.000 0.466 33 M N 0.540 120.296 119.600 0.261 0.000 2.175 33 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 33 M C 0.931 177.496 176.300 0.441 0.000 1.063 33 M CA 1.412 56.951 55.300 0.399 0.000 1.119 33 M CB 0.124 32.924 32.600 0.333 0.000 1.377 33 M HN -0.009 nan 8.290 nan 0.000 0.415 34 N N 0.987 119.833 118.700 0.243 0.000 2.412 34 N HA 0.044 4.784 4.740 -0.000 0.000 0.184 34 N C -0.317 175.225 175.510 0.055 0.000 1.101 34 N CA 0.290 53.436 53.050 0.159 0.000 0.881 34 N CB -0.095 38.442 38.487 0.084 0.000 0.969 34 N HN 0.552 nan 8.380 nan 0.000 0.459 35 E N 0.933 121.118 120.200 -0.025 0.000 2.422 35 E HA 0.001 4.351 4.350 -0.000 0.000 0.260 35 E C -0.420 175.846 176.600 -0.556 0.000 1.108 35 E CA 0.005 56.258 56.400 -0.245 0.000 0.943 35 E CB 0.603 30.165 29.700 -0.230 0.000 0.961 35 E HN 0.077 nan 8.360 nan 0.000 0.443 36 D N 1.489 121.673 120.400 -0.360 0.000 2.390 36 D HA 0.073 4.713 4.640 -0.000 0.000 0.249 36 D C -0.408 175.643 176.300 -0.416 0.000 1.144 36 D CA 0.550 54.387 54.000 -0.272 0.000 0.880 36 D CB 0.469 41.200 40.800 -0.115 0.000 1.182 36 D HN 0.285 nan 8.370 nan 0.000 0.451 37 H N 0.026 119.127 119.070 0.053 0.000 2.572 37 H HA 0.449 5.005 4.556 0.000 0.000 0.359 37 H C -0.331 175.025 175.328 0.046 0.000 1.134 37 H CA -0.849 55.217 56.048 0.029 0.000 1.187 37 H CB 1.709 31.471 29.762 0.000 0.000 1.597 37 H HN 0.343 nan 8.280 nan 0.000 0.524 38 A N 1.946 124.851 122.820 0.142 0.000 2.444 38 A HA 0.140 4.460 4.320 -0.000 0.000 0.273 38 A C 0.743 178.374 177.584 0.077 0.000 1.136 38 A CA -0.349 51.736 52.037 0.080 0.000 0.799 38 A CB -0.533 18.490 19.000 0.039 0.000 1.081 38 A HN 0.802 nan 8.150 nan 0.000 0.509 39 C N 6.073 125.425 119.300 0.086 0.000 2.651 39 C HA 0.307 4.767 4.460 -0.000 0.000 0.410 39 C C -0.761 174.195 174.990 -0.057 0.000 1.372 39 C CA -1.241 57.817 59.018 0.067 0.000 1.707 39 C CB -0.301 27.518 27.740 0.131 0.000 2.501 39 C HN 0.774 nan 8.230 nan 0.000 0.598 40 P HA -0.093 nan 4.420 nan 0.000 0.216 40 P C 1.324 178.430 177.300 -0.324 0.000 1.150 40 P CA 1.356 64.303 63.100 -0.254 0.000 0.837 40 P CB 0.077 31.561 31.700 -0.361 0.000 0.786 41 N N -0.539 117.872 118.700 -0.482 0.000 2.022 41 N HA -0.122 4.618 4.740 -0.000 0.000 0.195 41 N C 1.409 176.779 175.510 -0.234 0.000 1.063 41 N CA 1.620 54.353 53.050 -0.528 0.000 0.851 41 N CB -1.096 37.022 38.487 -0.617 0.000 1.050 41 N HN 0.210 nan 8.380 nan 0.000 0.425 42 C N -2.727 116.506 119.300 -0.112 0.000 3.635 42 C HA 0.692 5.152 4.460 -0.000 0.000 0.137 42 C C 1.740 176.724 174.990 -0.009 0.000 2.670 42 C CA 0.508 59.520 59.018 -0.011 0.000 1.726 42 C CB -0.344 27.477 27.740 0.134 0.000 2.207 42 C HN 0.468 nan 8.230 nan 0.000 0.230 43 G N -0.342 108.483 108.800 0.041 0.000 4.490 43 G HA2 0.291 4.251 3.960 -0.000 0.000 0.233 43 G HA3 0.291 4.251 3.960 -0.000 0.000 0.233 43 G C -0.384 174.533 174.900 0.029 0.000 1.027 43 G CA 0.120 45.229 45.100 0.015 0.000 0.829 43 G HN 0.728 nan 8.290 nan 0.000 0.343 44 E N 1.015 121.252 120.200 0.062 0.000 2.373 44 E HA 0.325 4.675 4.350 -0.000 0.000 0.263 44 E C -0.320 176.305 176.600 0.042 0.000 1.073 44 E CA -0.290 56.123 56.400 0.023 0.000 0.894 44 E CB 0.633 30.331 29.700 -0.004 0.000 1.008 44 E HN -0.021 nan 8.360 nan 0.000 0.420 45 D N 3.816 124.221 120.400 0.008 0.000 2.994 45 D HA 0.103 4.743 4.640 -0.000 0.000 0.240 45 D C -0.144 176.181 176.300 0.042 0.000 1.195 45 D CA 0.257 54.270 54.000 0.023 0.000 0.957 45 D CB 0.013 40.806 40.800 -0.012 0.000 1.105 45 D HN 0.271 nan 8.370 nan 0.000 0.477 46 R N -0.267 120.292 120.500 0.099 0.000 2.659 46 R HA 0.203 4.543 4.340 -0.000 0.000 0.418 46 R C -0.338 176.085 176.300 0.205 0.000 1.076 46 R CA -0.250 55.928 56.100 0.129 0.000 1.093 46 R CB 1.265 31.644 30.300 0.132 0.000 1.400 46 R HN -0.068 nan 8.270 nan 0.000 0.583 47 V N 1.665 121.732 119.914 0.254 0.000 2.406 47 V HA 0.214 4.334 4.120 -0.000 0.000 0.272 47 V C -0.277 176.075 176.094 0.431 0.000 1.043 47 V CA -0.184 62.338 62.300 0.370 0.000 0.915 47 V CB 1.342 33.425 31.823 0.435 0.000 0.988 47 V HN 0.143 nan 8.190 nan 0.000 0.466 48 D N 2.843 123.485 120.400 0.404 0.000 2.527 48 D HA 0.413 5.053 4.640 -0.000 0.000 0.233 48 D C -0.112 176.377 176.300 0.315 0.000 1.063 48 D CA -0.702 53.526 54.000 0.380 0.000 0.880 48 D CB 1.699 42.620 40.800 0.202 0.000 1.457 48 D HN 0.363 nan 8.370 nan 0.000 0.475 49 R N 1.195 121.761 120.500 0.111 0.000 2.491 49 R HA 0.078 4.418 4.340 -0.000 0.000 0.283 49 R C 0.478 176.576 176.300 -0.336 0.000 1.072 49 R CA 0.018 55.797 56.100 -0.535 0.000 1.048 49 R CB 0.551 30.441 30.300 -0.684 0.000 0.983 49 R HN 0.324 nan 8.270 nan 0.000 0.450 50 Q N 1.764 121.309 119.800 -0.425 0.000 2.392 50 Q HA 0.242 4.582 4.340 -0.000 0.000 0.219 50 Q C 0.466 176.310 176.000 -0.260 0.000 0.895 50 Q CA 0.764 56.414 55.803 -0.255 0.000 0.929 50 Q CB 1.647 30.262 28.738 -0.206 0.000 1.077 50 Q HN 0.900 nan 8.270 nan 0.000 0.532 51 G N -0.541 108.034 108.800 -0.375 0.000 2.348 51 G HA2 0.114 4.074 3.960 -0.000 0.000 0.296 51 G HA3 0.114 4.074 3.960 -0.000 0.000 0.296 51 G C -1.265 173.414 174.900 -0.367 0.000 1.258 51 G CA -0.709 44.218 45.100 -0.289 0.000 0.868 51 G HN -0.155 nan 8.290 nan 0.000 0.488 52 T N 1.391 115.791 114.554 -0.256 0.000 2.771 52 T HA 0.413 4.763 4.350 -0.000 0.000 0.277 52 T C 1.514 176.037 174.700 -0.294 0.000 0.919 52 T CA 1.909 63.855 62.100 -0.257 0.000 1.163 52 T CB 0.061 68.831 68.868 -0.163 0.000 0.876 52 T HN 2.247 nan 8.240 nan 0.000 0.545 53 G N 3.752 112.332 108.800 -0.366 0.000 2.179 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 53 G C 0.153 174.833 174.900 -0.368 0.000 0.977 53 G CA -0.296 44.655 45.100 -0.248 0.000 0.641 53 G HN 0.703 nan 8.290 nan 0.000 0.533 54 I N -0.179 120.010 120.570 -0.635 0.000 2.354 54 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 54 I C 0.008 175.537 176.117 -0.980 0.000 0.989 54 I CA -0.967 59.971 61.300 -0.603 0.000 1.188 54 I CB 0.865 38.643 38.000 -0.370 0.000 1.342 54 I HN 0.110 nan 8.210 nan 0.000 0.457 55 W N 4.499 125.488 121.300 -0.518 0.000 2.882 55 W HA 0.714 5.374 4.660 -0.000 0.000 0.345 55 W C -0.481 175.855 176.519 -0.306 0.000 1.125 55 W CA -0.552 56.493 57.345 -0.500 0.000 1.167 55 W CB 1.332 30.267 29.460 -0.876 0.000 1.431 55 W HN 0.318 nan 8.180 nan 0.000 0.543 56 Q N 1.110 121.037 119.800 0.213 0.000 2.386 56 Q HA 0.410 4.750 4.340 -0.000 0.000 0.274 56 Q C -1.656 174.531 176.000 0.312 0.000 1.011 56 Q CA -0.672 55.284 55.803 0.255 0.000 0.867 56 Q CB 2.152 30.958 28.738 0.113 0.000 1.409 56 Q HN 0.727 nan 8.270 nan 0.000 0.395 57 C N 2.800 122.301 119.300 0.336 0.000 2.347 57 C HA 0.428 4.888 4.460 -0.000 0.000 0.353 57 C C 1.688 176.815 174.990 0.228 0.000 1.273 57 C CA 0.353 59.548 59.018 0.296 0.000 1.861 57 C CB -0.122 27.804 27.740 0.310 0.000 2.420 57 C HN 0.926 nan 8.230 nan 0.000 0.542 58 S N 4.314 120.138 115.700 0.208 0.000 2.515 58 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 58 S C 1.298 176.029 174.600 0.218 0.000 0.987 58 S CA 0.696 59.000 58.200 0.172 0.000 0.936 58 S CB -0.391 62.892 63.200 0.139 0.000 0.766 58 S HN 0.945 nan 8.310 nan 0.000 0.528 59 Y N 2.595 122.945 120.300 0.083 0.000 2.170 59 Y HA 0.042 4.592 4.550 -0.000 0.000 0.280 59 Y C 2.671 178.610 175.900 0.064 0.000 1.097 59 Y CA 0.574 58.712 58.100 0.063 0.000 1.087 59 Y CB -0.961 37.532 38.460 0.055 0.000 1.016 59 Y HN 0.484 nan 8.280 nan 0.000 0.485 60 C N -0.433 118.826 119.300 -0.069 0.000 2.697 60 C HA 0.300 4.760 4.460 -0.000 0.000 0.267 60 C C 0.451 175.450 174.990 0.014 0.000 1.278 60 C CA 0.237 59.160 59.018 -0.159 0.000 1.708 60 C CB -0.704 26.935 27.740 -0.169 0.000 1.860 60 C HN 0.652 nan 8.230 nan 0.000 0.589 61 D N -2.156 118.305 120.400 0.101 0.000 3.006 61 D HA -0.209 4.431 4.640 -0.000 0.000 0.205 61 D C -0.203 176.215 176.300 0.197 0.000 1.075 61 D CA 1.284 55.359 54.000 0.126 0.000 1.000 61 D CB -2.075 38.769 40.800 0.073 0.000 1.097 61 D HN 0.727 nan 8.370 nan 0.000 0.426 62 Y N 2.107 122.463 120.300 0.094 0.000 2.754 62 Y HA 0.145 4.695 4.550 0.000 0.000 0.349 62 Y C 0.682 176.746 175.900 0.274 0.000 1.179 62 Y CA 0.219 58.396 58.100 0.129 0.000 1.538 62 Y CB 0.190 38.688 38.460 0.064 0.000 1.200 62 Y HN -0.134 nan 8.280 nan 0.000 0.522 63 K N 8.082 128.458 120.400 -0.040 0.000 2.263 63 K HA 0.404 4.724 4.320 -0.000 0.000 0.272 63 K C -1.246 175.256 176.600 -0.164 0.000 1.033 63 K CA -0.425 55.840 56.287 -0.038 0.000 0.884 63 K CB 0.338 32.821 32.500 -0.028 0.000 1.107 63 K HN 0.614 nan 8.250 nan 0.000 0.460 64 F N -0.338 119.417 119.950 -0.326 0.000 2.726 64 F HA 0.530 5.057 4.527 -0.000 0.000 0.324 64 F C -0.562 175.227 175.800 -0.018 0.000 1.140 64 F CA -1.154 56.674 58.000 -0.287 0.000 0.964 64 F CB 1.091 39.801 39.000 -0.483 0.000 1.399 64 F HN 0.311 nan 8.300 nan 0.000 0.491 65 T N -0.744 113.808 114.554 -0.004 0.000 2.829 65 T HA 0.820 5.170 4.350 -0.000 0.000 0.282 65 T C -0.276 174.465 174.700 0.069 0.000 0.990 65 T CA 0.043 62.134 62.100 -0.016 0.000 1.028 65 T CB 1.082 69.968 68.868 0.030 0.000 0.951 65 T HN 1.313 nan 8.240 nan 0.000 0.460 66 G N 1.130 110.005 108.800 0.125 0.000 2.947 66 G HA2 0.733 4.693 3.960 -0.000 0.000 0.293 66 G HA3 0.733 4.693 3.960 -0.000 0.000 0.293 66 G C 0.112 175.105 174.900 0.154 0.000 1.243 66 G CA -0.475 44.673 45.100 0.080 0.000 0.802 66 G HN 0.989 nan 8.290 nan 0.000 0.560 67 G N -0.770 108.093 108.800 0.104 0.000 2.653 67 G HA2 0.382 4.342 3.960 -0.000 0.000 0.265 67 G HA3 0.382 4.342 3.960 -0.000 0.000 0.265 67 G C 1.097 176.057 174.900 0.100 0.000 1.237 67 G CA 0.761 45.901 45.100 0.067 0.000 0.946 67 G HN 0.571 nan 8.290 nan 0.000 0.522 68 S N -1.215 114.376 115.700 -0.183 0.000 2.406 68 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 68 S C 1.166 175.433 174.600 -0.555 0.000 1.020 68 S CA 1.161 59.036 58.200 -0.542 0.000 0.965 68 S CB -0.231 62.353 63.200 -1.026 0.000 0.798 68 S HN 0.588 nan 8.310 nan 0.000 0.488 69 Y N 0.143 120.586 120.300 0.238 0.000 2.563 69 Y HA 0.457 5.007 4.550 -0.000 0.000 0.250 69 Y C -0.026 176.094 175.900 0.367 0.000 1.126 69 Y CA -0.613 57.658 58.100 0.285 0.000 1.231 69 Y CB 0.548 39.096 38.460 0.145 0.000 1.288 69 Y HN -0.123 nan 8.280 nan 0.000 0.537 70 K N 1.317 121.913 120.400 0.327 0.000 2.468 70 K HA 0.274 4.594 4.320 -0.000 0.000 0.252 70 K C -2.440 173.800 176.600 -0.601 0.000 0.932 70 K CA -1.946 54.243 56.287 -0.162 0.000 0.794 70 K CB 2.602 35.050 32.500 -0.086 0.000 1.241 70 K HN -0.337 nan 8.250 nan 0.000 0.428 71 P HA -0.092 nan 4.420 nan 0.000 0.233 71 P C -0.714 176.270 177.300 -0.526 0.000 1.167 71 P CA 0.954 63.102 63.100 -1.586 0.000 0.770 71 P CB 0.552 31.358 31.700 -1.491 0.000 0.837 72 E N -0.351 119.641 120.200 -0.346 0.000 2.275 72 E HA 0.312 4.662 4.350 -0.000 0.000 0.270 72 E C -0.452 176.096 176.600 -0.087 0.000 0.882 72 E CA -0.549 55.767 56.400 -0.139 0.000 0.758 72 E CB 2.105 31.746 29.700 -0.097 0.000 1.195 72 E HN -0.068 nan 8.360 nan 0.000 0.419 73 T N -0.634 113.897 114.554 -0.039 0.000 2.918 73 T HA 0.362 4.712 4.350 -0.000 0.000 0.286 73 T C -2.151 172.547 174.700 -0.004 0.000 1.026 73 T CA -2.284 59.808 62.100 -0.013 0.000 1.031 73 T CB 1.777 70.645 68.868 -0.001 0.000 1.046 73 T HN 0.018 nan 8.240 nan 0.000 0.479 74 P HA -0.047 nan 4.420 nan 0.000 0.218 74 P C 1.613 178.916 177.300 0.006 0.000 1.146 74 P CA 1.324 64.427 63.100 0.006 0.000 0.820 74 P CB -0.217 31.489 31.700 0.011 0.000 0.778 75 G N -0.864 107.940 108.800 0.007 0.000 2.411 75 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.213 75 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.213 75 G C 1.748 176.653 174.900 0.008 0.000 1.166 75 G CA 0.661 45.766 45.100 0.008 0.000 0.802 75 G HN 0.348 nan 8.290 nan 0.000 0.533 76 G N 0.752 109.557 108.800 0.008 0.000 2.422 76 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 76 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 76 G C 1.756 176.662 174.900 0.010 0.000 1.140 76 G CA 0.853 45.960 45.100 0.013 0.000 0.775 76 G HN 0.451 nan 8.290 nan 0.000 0.545 77 K N -0.122 120.280 120.400 0.004 0.000 2.217 77 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 77 K C 2.585 179.186 176.600 0.003 0.000 1.051 77 K CA 1.208 57.495 56.287 0.001 0.000 0.952 77 K CB -0.094 32.405 32.500 -0.002 0.000 0.736 77 K HN 0.169 nan 8.250 nan 0.000 0.453 78 T N 1.020 115.576 114.554 0.004 0.000 2.857 78 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 78 T C 1.978 176.681 174.700 0.005 0.000 1.048 78 T CA 0.788 62.891 62.100 0.005 0.000 1.139 78 T CB -0.069 68.802 68.868 0.006 0.000 0.874 78 T HN -0.070 nan 8.240 nan 0.000 0.455 79 V N 1.951 121.869 119.914 0.007 0.000 2.252 79 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 79 V C 2.570 178.668 176.094 0.007 0.000 1.056 79 V CA 1.884 64.189 62.300 0.008 0.000 1.022 79 V CB -0.633 31.197 31.823 0.013 0.000 0.641 79 V HN 0.435 nan 8.190 nan 0.000 0.445 80 R N -0.231 120.272 120.500 0.005 0.000 2.112 80 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 80 R C 2.490 178.790 176.300 0.001 0.000 1.137 80 R CA 2.118 58.219 56.100 0.002 0.000 0.944 80 R CB -0.551 29.748 30.300 -0.001 0.000 0.857 80 R HN 0.490 nan 8.270 nan 0.000 0.435 81 R N 0.552 121.052 120.500 0.001 0.000 2.134 81 R HA -0.102 4.238 4.340 -0.000 0.000 0.248 81 R C 1.150 177.451 176.300 0.001 0.000 1.143 81 R CA 1.459 57.559 56.100 0.000 0.000 0.957 81 R CB -0.344 29.956 30.300 0.001 0.000 0.867 81 R HN 0.154 nan 8.270 nan 0.000 0.441 82 S N 0.000 115.701 115.700 0.002 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517