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 1vq5_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 0.000 176.199 176.300 -0.168 0.000 0.000 10 R CA 0.000 56.050 56.100 -0.082 0.000 0.000 10 R CB 0.000 30.277 30.300 -0.039 0.000 0.000 11 S N 0.056 115.671 115.700 -0.141 0.000 2.803 11 S HA 0.053 4.523 4.470 -0.000 0.000 0.226 11 S C 1.270 175.783 174.600 -0.145 0.000 0.962 11 S CA 0.462 58.526 58.200 -0.227 0.000 0.968 11 S CB -0.189 63.072 63.200 0.101 0.000 0.786 11 S HN 0.598 nan 8.310 nan 0.000 0.527 12 G N 2.539 111.267 108.800 -0.121 0.000 2.534 12 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 12 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 12 G C 1.442 176.305 174.900 -0.062 0.000 1.128 12 G CA -0.031 45.038 45.100 -0.052 0.000 0.784 12 G HN 0.654 nan 8.290 nan 0.000 0.542 13 R N -0.602 119.794 120.500 -0.173 0.000 2.280 13 R HA 0.172 4.512 4.340 -0.000 0.000 0.207 13 R C 1.610 177.927 176.300 0.028 0.000 1.043 13 R CA 0.547 56.573 56.100 -0.123 0.000 1.006 13 R CB -0.569 29.606 30.300 -0.209 0.000 0.885 13 R HN 0.407 nan 8.270 nan 0.000 0.467 14 F N 1.668 121.653 119.950 0.059 0.000 2.710 14 F HA 0.160 4.687 4.527 0.000 0.000 0.298 14 F C 1.802 177.564 175.800 -0.063 0.000 1.137 14 F CA 0.072 58.109 58.000 0.061 0.000 1.444 14 F CB 0.152 39.255 39.000 0.171 0.000 1.111 14 F HN 0.370 nan 8.300 nan 0.000 0.580 15 G N 1.225 110.105 108.800 0.132 0.000 2.566 15 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.280 15 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.280 15 G C 0.734 175.638 174.900 0.006 0.000 1.225 15 G CA -0.033 45.090 45.100 0.038 0.000 0.966 15 G HN 0.446 nan 8.290 nan 0.000 0.560 16 A N 0.254 123.046 122.820 -0.045 0.000 2.302 16 A HA 0.472 4.792 4.320 -0.000 0.000 0.219 16 A C 1.334 178.834 177.584 -0.140 0.000 1.243 16 A CA 0.976 52.976 52.037 -0.062 0.000 0.856 16 A CB -0.204 18.766 19.000 -0.050 0.000 0.893 16 A HN 0.574 nan 8.150 nan 0.000 0.491 17 R N -2.054 118.278 120.500 -0.279 0.000 2.532 17 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 17 R C -0.132 175.800 176.300 -0.614 0.000 1.032 17 R CA -0.335 55.397 56.100 -0.614 0.000 1.089 17 R CB 0.263 29.861 30.300 -1.169 0.000 1.098 17 R HN 0.475 nan 8.270 nan 0.000 0.526 18 Y N -1.059 119.174 120.300 -0.111 0.000 4.174 18 Y HA -0.326 4.224 4.550 -0.000 0.000 0.342 18 Y C 0.885 176.735 175.900 -0.083 0.000 1.178 18 Y CA 0.575 58.589 58.100 -0.143 0.000 1.879 18 Y CB -1.633 36.651 38.460 -0.293 0.000 0.896 18 Y HN 1.055 nan 8.280 nan 0.000 0.429 19 G N 0.064 108.900 108.800 0.061 0.000 2.730 19 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 19 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 19 G C 0.116 175.052 174.900 0.060 0.000 1.343 19 G CA -0.154 44.973 45.100 0.045 0.000 0.826 19 G HN 0.299 nan 8.290 nan 0.000 0.582 20 R N -0.074 120.452 120.500 0.043 0.000 2.127 20 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 20 R C 2.773 179.102 176.300 0.048 0.000 1.125 20 R CA 2.331 58.459 56.100 0.045 0.000 0.904 20 R CB -0.981 29.337 30.300 0.030 0.000 0.831 20 R HN 0.507 nan 8.270 nan 0.000 0.431 21 V N 1.078 121.012 119.914 0.033 0.000 2.250 21 V HA -0.344 3.776 4.120 -0.000 0.000 0.253 21 V C 2.437 178.548 176.094 0.027 0.000 1.065 21 V CA 2.317 64.632 62.300 0.025 0.000 1.039 21 V CB -0.661 31.170 31.823 0.013 0.000 0.647 21 V HN 0.382 nan 8.190 nan 0.000 0.446 22 S N -0.094 115.621 115.700 0.026 0.000 2.351 22 S HA -0.235 4.235 4.470 -0.000 0.000 0.220 22 S C 2.030 176.670 174.600 0.065 0.000 1.035 22 S CA 2.115 60.321 58.200 0.009 0.000 1.031 22 S CB -0.387 62.791 63.200 -0.037 0.000 0.928 22 S HN 0.776 nan 8.310 nan 0.000 0.433 23 R N 1.411 121.995 120.500 0.139 0.000 2.119 23 R HA 0.107 4.447 4.340 -0.000 0.000 0.222 23 R C 2.321 178.718 176.300 0.161 0.000 1.088 23 R CA 1.021 57.284 56.100 0.271 0.000 0.984 23 R CB -0.424 30.134 30.300 0.429 0.000 0.884 23 R HN 0.269 nan 8.270 nan 0.000 0.447 24 R N 1.511 122.071 120.500 0.100 0.000 2.091 24 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 24 R C 2.055 178.382 176.300 0.044 0.000 1.136 24 R CA 1.647 57.785 56.100 0.062 0.000 0.959 24 R CB -0.099 30.228 30.300 0.044 0.000 0.856 24 R HN 0.250 nan 8.270 nan 0.000 0.437 25 R N -0.224 120.297 120.500 0.035 0.000 2.148 25 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 25 R C 2.210 178.507 176.300 -0.006 0.000 1.088 25 R CA 0.975 57.079 56.100 0.007 0.000 0.985 25 R CB 0.057 30.352 30.300 -0.009 0.000 0.880 25 R HN 0.120 nan 8.270 nan 0.000 0.451 26 V N 0.709 120.645 119.914 0.036 0.000 2.323 26 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 26 V C 2.399 178.500 176.094 0.011 0.000 1.041 26 V CA 1.898 64.219 62.300 0.035 0.000 1.025 26 V CB -0.596 31.335 31.823 0.180 0.000 0.656 26 V HN 0.362 nan 8.190 nan 0.000 0.451 27 A N -0.067 122.770 122.820 0.030 0.000 1.851 27 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 27 A C 2.131 179.720 177.584 0.009 0.000 1.195 27 A CA 2.168 54.211 52.037 0.010 0.000 0.622 27 A CB -0.614 18.397 19.000 0.020 0.000 0.831 27 A HN 0.618 nan 8.150 nan 0.000 0.444 28 E N -0.294 119.912 120.200 0.011 0.000 2.021 28 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 28 E C 1.980 178.586 176.600 0.011 0.000 1.015 28 E CA 1.573 57.980 56.400 0.012 0.000 0.824 28 E CB -0.430 29.276 29.700 0.010 0.000 0.762 28 E HN 0.664 nan 8.360 nan 0.000 0.454 29 I N 1.365 121.922 120.570 -0.020 0.000 2.087 29 I HA -0.338 3.832 4.170 -0.000 0.000 0.240 29 I C 2.353 178.477 176.117 0.010 0.000 1.054 29 I CA 1.578 62.851 61.300 -0.045 0.000 1.311 29 I CB -0.521 37.356 38.000 -0.205 0.000 1.024 29 I HN 0.177 nan 8.210 nan 0.000 0.402 30 E N 0.048 120.247 120.200 -0.003 0.000 2.204 30 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 30 E C 2.210 178.854 176.600 0.074 0.000 0.990 30 E CA 1.272 57.699 56.400 0.046 0.000 0.821 30 E CB -0.146 29.561 29.700 0.011 0.000 0.750 30 E HN 0.391 nan 8.360 nan 0.000 0.477 31 S N 1.064 116.796 115.700 0.052 0.000 2.345 31 S HA -0.227 4.243 4.470 -0.000 0.000 0.220 31 S C 2.045 176.697 174.600 0.086 0.000 1.031 31 S CA 1.423 59.656 58.200 0.053 0.000 0.996 31 S CB -0.065 63.155 63.200 0.033 0.000 0.882 31 S HN 0.300 nan 8.310 nan 0.000 0.445 32 E N 0.129 120.392 120.200 0.104 0.000 2.110 32 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 32 E C 2.148 178.913 176.600 0.276 0.000 0.988 32 E CA 1.170 57.661 56.400 0.151 0.000 0.804 32 E CB -0.260 29.521 29.700 0.136 0.000 0.745 32 E HN 0.646 nan 8.360 nan 0.000 0.458 33 M N 0.652 120.425 119.600 0.287 0.000 2.149 33 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 33 M C 0.693 177.290 176.300 0.496 0.000 1.064 33 M CA 1.472 57.033 55.300 0.435 0.000 1.102 33 M CB 0.115 32.936 32.600 0.370 0.000 1.369 33 M HN -0.010 nan 8.290 nan 0.000 0.408 34 N N 0.966 119.836 118.700 0.284 0.000 2.270 34 N HA 0.094 4.834 4.740 -0.000 0.000 0.198 34 N C -0.525 175.032 175.510 0.077 0.000 1.117 34 N CA 0.185 53.355 53.050 0.199 0.000 0.845 34 N CB 0.068 38.622 38.487 0.112 0.000 0.980 34 N HN 0.558 nan 8.380 nan 0.000 0.486 35 E N 0.644 120.832 120.200 -0.019 0.000 2.391 35 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 35 E C -0.402 175.884 176.600 -0.524 0.000 1.187 35 E CA -0.284 55.976 56.400 -0.234 0.000 0.941 35 E CB 0.828 30.387 29.700 -0.235 0.000 1.010 35 E HN 0.057 nan 8.360 nan 0.000 0.458 36 D N 1.151 121.345 120.400 -0.344 0.000 2.424 36 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 36 D C -0.450 175.585 176.300 -0.442 0.000 1.134 36 D CA 0.627 54.468 54.000 -0.266 0.000 0.881 36 D CB 0.493 41.224 40.800 -0.115 0.000 1.191 36 D HN 0.284 nan 8.370 nan 0.000 0.445 37 H N -0.057 119.040 119.070 0.045 0.000 2.600 37 H HA 0.413 4.969 4.556 0.000 0.000 0.357 37 H C -0.460 174.887 175.328 0.031 0.000 1.106 37 H CA -0.806 55.252 56.048 0.017 0.000 1.193 37 H CB 1.763 31.518 29.762 -0.011 0.000 1.594 37 H HN 0.341 nan 8.280 nan 0.000 0.526 38 A N 2.370 125.261 122.820 0.119 0.000 2.444 38 A HA 0.136 4.456 4.320 -0.000 0.000 0.287 38 A C 0.899 178.517 177.584 0.057 0.000 1.195 38 A CA -0.324 51.748 52.037 0.058 0.000 0.858 38 A CB -0.772 18.238 19.000 0.016 0.000 1.117 38 A HN 0.826 nan 8.150 nan 0.000 0.521 39 C N 5.454 124.802 119.300 0.079 0.000 2.465 39 C HA 0.152 4.612 4.460 -0.000 0.000 0.402 39 C C -0.643 174.307 174.990 -0.066 0.000 1.448 39 C CA -0.782 58.280 59.018 0.072 0.000 1.589 39 C CB -0.187 27.628 27.740 0.126 0.000 2.535 39 C HN 0.781 nan 8.230 nan 0.000 0.600 40 P HA -0.051 nan 4.420 nan 0.000 0.216 40 P C 1.277 178.400 177.300 -0.295 0.000 1.153 40 P CA 1.284 64.217 63.100 -0.279 0.000 0.844 40 P CB 0.039 31.470 31.700 -0.448 0.000 0.787 41 N N -0.574 117.867 118.700 -0.431 0.000 2.022 41 N HA -0.127 4.613 4.740 -0.000 0.000 0.195 41 N C 1.446 176.832 175.510 -0.207 0.000 1.063 41 N CA 1.656 54.416 53.050 -0.482 0.000 0.851 41 N CB -1.031 37.048 38.487 -0.681 0.000 1.050 41 N HN 0.207 nan 8.380 nan 0.000 0.425 42 C N -2.882 116.366 119.300 -0.087 0.000 3.635 42 C HA 0.683 5.143 4.460 -0.000 0.000 0.137 42 C C 1.748 176.720 174.990 -0.031 0.000 2.670 42 C CA 0.564 59.580 59.018 -0.005 0.000 1.726 42 C CB -0.343 27.476 27.740 0.132 0.000 2.207 42 C HN 0.468 nan 8.230 nan 0.000 0.230 43 G N -0.525 108.265 108.800 -0.017 0.000 4.163 43 G HA2 0.270 4.230 3.960 -0.000 0.000 0.210 43 G HA3 0.270 4.230 3.960 -0.000 0.000 0.210 43 G C -0.495 174.382 174.900 -0.039 0.000 1.036 43 G CA -0.012 45.068 45.100 -0.033 0.000 0.844 43 G HN 0.617 nan 8.290 nan 0.000 0.428 44 E N 1.673 121.842 120.200 -0.051 0.000 2.338 44 E HA 0.319 4.669 4.350 -0.000 0.000 0.272 44 E C -0.324 176.265 176.600 -0.018 0.000 1.029 44 E CA -0.382 55.961 56.400 -0.095 0.000 0.872 44 E CB 0.675 30.226 29.700 -0.249 0.000 1.015 44 E HN 0.056 nan 8.360 nan 0.000 0.417 45 D N 4.521 124.907 120.400 -0.024 0.000 2.662 45 D HA 0.019 4.659 4.640 -0.000 0.000 0.228 45 D C 0.080 176.405 176.300 0.042 0.000 1.093 45 D CA 0.350 54.357 54.000 0.012 0.000 1.075 45 D CB 0.044 40.833 40.800 -0.019 0.000 1.122 45 D HN 0.221 nan 8.370 nan 0.000 0.475 46 R N 0.261 120.820 120.500 0.097 0.000 2.642 46 R HA 0.184 4.524 4.340 -0.000 0.000 0.435 46 R C -0.479 175.953 176.300 0.219 0.000 1.046 46 R CA -0.269 55.915 56.100 0.140 0.000 1.103 46 R CB 1.259 31.646 30.300 0.145 0.000 1.425 46 R HN -0.005 nan 8.270 nan 0.000 0.586 47 V N 1.699 121.777 119.914 0.274 0.000 2.407 47 V HA 0.265 4.385 4.120 -0.000 0.000 0.278 47 V C -0.058 176.298 176.094 0.437 0.000 1.037 47 V CA -0.255 62.273 62.300 0.380 0.000 0.900 47 V CB 1.702 33.795 31.823 0.451 0.000 0.983 47 V HN 0.132 nan 8.190 nan 0.000 0.459 48 D N 2.842 123.482 120.400 0.400 0.000 2.477 48 D HA 0.388 5.028 4.640 -0.000 0.000 0.234 48 D C -0.370 176.090 176.300 0.267 0.000 1.048 48 D CA -0.752 53.470 54.000 0.370 0.000 0.959 48 D CB 2.082 42.996 40.800 0.190 0.000 1.408 48 D HN 0.305 nan 8.370 nan 0.000 0.496 49 R N 1.081 121.567 120.500 -0.023 0.000 2.340 49 R HA 0.080 4.420 4.340 -0.000 0.000 0.300 49 R C 0.478 176.537 176.300 -0.401 0.000 1.069 49 R CA -0.139 55.554 56.100 -0.678 0.000 0.984 49 R CB 0.711 30.526 30.300 -0.808 0.000 1.003 49 R HN 0.324 nan 8.270 nan 0.000 0.459 50 Q N 1.774 121.297 119.800 -0.462 0.000 2.373 50 Q HA 0.229 4.569 4.340 -0.000 0.000 0.210 50 Q C 0.621 176.454 176.000 -0.279 0.000 0.913 50 Q CA 0.768 56.403 55.803 -0.280 0.000 0.911 50 Q CB 1.354 29.954 28.738 -0.230 0.000 1.040 50 Q HN 0.899 nan 8.270 nan 0.000 0.521 51 G N -0.662 107.904 108.800 -0.390 0.000 2.435 51 G HA2 0.128 4.088 3.960 -0.000 0.000 0.296 51 G HA3 0.128 4.088 3.960 -0.000 0.000 0.296 51 G C -1.272 173.394 174.900 -0.389 0.000 1.240 51 G CA -0.679 44.237 45.100 -0.306 0.000 0.872 51 G HN -0.149 nan 8.290 nan 0.000 0.480 52 T N 1.330 115.711 114.554 -0.289 0.000 2.750 52 T HA 0.428 4.778 4.350 -0.000 0.000 0.286 52 T C 1.454 175.967 174.700 -0.312 0.000 0.911 52 T CA 1.874 63.791 62.100 -0.305 0.000 1.130 52 T CB 0.194 68.935 68.868 -0.211 0.000 0.873 52 T HN 2.219 nan 8.240 nan 0.000 0.536 53 G N 3.835 112.412 108.800 -0.372 0.000 2.184 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 53 G C 0.150 174.860 174.900 -0.317 0.000 0.975 53 G CA -0.294 44.666 45.100 -0.234 0.000 0.642 53 G HN 0.700 nan 8.290 nan 0.000 0.536 54 I N -0.247 119.976 120.570 -0.578 0.000 2.354 54 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 54 I C -0.144 175.433 176.117 -0.899 0.000 0.989 54 I CA -0.967 60.005 61.300 -0.546 0.000 1.188 54 I CB 0.965 38.748 38.000 -0.363 0.000 1.342 54 I HN 0.100 nan 8.210 nan 0.000 0.457 55 W N 4.765 125.710 121.300 -0.592 0.000 2.864 55 W HA 0.676 5.336 4.660 -0.000 0.000 0.343 55 W C -0.412 175.801 176.519 -0.511 0.000 1.109 55 W CA -0.502 56.452 57.345 -0.652 0.000 1.192 55 W CB 1.445 30.263 29.460 -1.069 0.000 1.426 55 W HN 0.319 nan 8.180 nan 0.000 0.529 56 Q N 1.368 121.217 119.800 0.083 0.000 2.340 56 Q HA 0.482 4.822 4.340 -0.000 0.000 0.276 56 Q C -1.558 174.620 176.000 0.297 0.000 1.048 56 Q CA -0.719 55.192 55.803 0.180 0.000 0.832 56 Q CB 2.402 31.178 28.738 0.064 0.000 1.373 56 Q HN 0.697 nan 8.270 nan 0.000 0.409 57 C N 2.827 122.336 119.300 0.348 0.000 2.303 57 C HA 0.390 4.850 4.460 -0.000 0.000 0.341 57 C C 1.689 176.822 174.990 0.239 0.000 1.244 57 C CA 0.268 59.479 59.018 0.321 0.000 1.765 57 C CB -0.339 27.618 27.740 0.362 0.000 2.379 57 C HN 0.947 nan 8.230 nan 0.000 0.530 58 S N 4.320 120.147 115.700 0.212 0.000 2.447 58 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 58 S C 1.413 176.127 174.600 0.190 0.000 1.006 58 S CA 0.942 59.242 58.200 0.167 0.000 0.957 58 S CB -0.466 62.819 63.200 0.143 0.000 0.773 58 S HN 0.948 nan 8.310 nan 0.000 0.507 59 Y N 2.558 122.912 120.300 0.090 0.000 2.134 59 Y HA -0.042 4.508 4.550 -0.000 0.000 0.283 59 Y C 2.617 178.559 175.900 0.070 0.000 1.108 59 Y CA 1.154 59.295 58.100 0.069 0.000 1.096 59 Y CB -0.827 37.670 38.460 0.061 0.000 1.005 59 Y HN 0.515 nan 8.280 nan 0.000 0.487 60 C N -0.533 118.776 119.300 0.016 0.000 2.754 60 C HA 0.348 4.808 4.460 -0.000 0.000 0.276 60 C C 0.626 175.647 174.990 0.051 0.000 1.264 60 C CA 0.023 58.992 59.018 -0.081 0.000 1.700 60 C CB -0.762 26.971 27.740 -0.011 0.000 1.885 60 C HN 0.666 nan 8.230 nan 0.000 0.607 61 D N -1.961 118.504 120.400 0.109 0.000 2.946 61 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 61 D C -0.019 176.401 176.300 0.200 0.000 1.068 61 D CA 1.557 55.632 54.000 0.124 0.000 1.011 61 D CB -1.846 38.995 40.800 0.068 0.000 1.105 61 D HN 0.727 nan 8.370 nan 0.000 0.425 62 Y N 1.878 122.246 120.300 0.114 0.000 2.881 62 Y HA 0.060 4.610 4.550 0.000 0.000 0.335 62 Y C 0.703 176.759 175.900 0.261 0.000 1.263 62 Y CA 0.657 58.853 58.100 0.160 0.000 1.572 62 Y CB 0.337 38.884 38.460 0.146 0.000 1.237 62 Y HN -0.128 nan 8.280 nan 0.000 0.568 63 K N 7.635 127.913 120.400 -0.204 0.000 2.358 63 K HA 0.481 4.801 4.320 -0.000 0.000 0.260 63 K C -1.503 174.927 176.600 -0.284 0.000 0.956 63 K CA -0.596 55.597 56.287 -0.157 0.000 0.834 63 K CB 0.756 33.198 32.500 -0.098 0.000 1.102 63 K HN 0.588 nan 8.250 nan 0.000 0.431 64 F N -0.739 119.017 119.950 -0.323 0.000 2.715 64 F HA 0.508 5.035 4.527 -0.000 0.000 0.318 64 F C -0.542 175.259 175.800 0.001 0.000 1.141 64 F CA -1.132 56.727 58.000 -0.236 0.000 0.950 64 F CB 1.094 39.919 39.000 -0.292 0.000 1.374 64 F HN 0.328 nan 8.300 nan 0.000 0.477 65 T N -0.598 114.016 114.554 0.100 0.000 2.837 65 T HA 0.810 5.160 4.350 -0.000 0.000 0.285 65 T C -0.172 174.643 174.700 0.193 0.000 0.984 65 T CA 0.085 62.225 62.100 0.067 0.000 1.049 65 T CB 1.046 69.953 68.868 0.064 0.000 0.947 65 T HN 1.325 nan 8.240 nan 0.000 0.472 66 G N 1.082 110.013 108.800 0.219 0.000 2.911 66 G HA2 0.727 4.687 3.960 -0.000 0.000 0.299 66 G HA3 0.727 4.687 3.960 -0.000 0.000 0.299 66 G C 0.125 175.150 174.900 0.209 0.000 1.283 66 G CA -0.514 44.699 45.100 0.187 0.000 0.805 66 G HN 0.970 nan 8.290 nan 0.000 0.548 67 G N -0.738 108.157 108.800 0.158 0.000 2.683 67 G HA2 0.370 4.330 3.960 -0.000 0.000 0.260 67 G HA3 0.370 4.330 3.960 -0.000 0.000 0.260 67 G C 1.142 176.132 174.900 0.150 0.000 1.238 67 G CA 0.769 45.943 45.100 0.123 0.000 0.934 67 G HN 0.611 nan 8.290 nan 0.000 0.534 68 S N -1.094 114.554 115.700 -0.087 0.000 2.387 68 S HA -0.031 4.439 4.470 -0.000 0.000 0.226 68 S C 1.340 175.619 174.600 -0.535 0.000 1.026 68 S CA 1.256 59.177 58.200 -0.466 0.000 0.972 68 S CB -0.223 62.445 63.200 -0.887 0.000 0.814 68 S HN 0.599 nan 8.310 nan 0.000 0.477 69 Y N 0.411 120.849 120.300 0.230 0.000 2.527 69 Y HA 0.452 5.002 4.550 -0.000 0.000 0.247 69 Y C 0.150 176.286 175.900 0.392 0.000 1.138 69 Y CA -0.524 57.745 58.100 0.282 0.000 1.228 69 Y CB 0.472 39.022 38.460 0.149 0.000 1.252 69 Y HN -0.100 nan 8.280 nan 0.000 0.531 70 K N 1.340 121.967 120.400 0.379 0.000 2.422 70 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 70 K C -2.345 173.967 176.600 -0.479 0.000 0.933 70 K CA -2.003 54.238 56.287 -0.076 0.000 0.798 70 K CB 2.513 34.992 32.500 -0.035 0.000 1.238 70 K HN -0.315 nan 8.250 nan 0.000 0.428 71 P HA -0.079 nan 4.420 nan 0.000 0.225 71 P C -0.606 176.415 177.300 -0.465 0.000 1.156 71 P CA 1.010 63.185 63.100 -1.541 0.000 0.787 71 P CB 0.598 31.389 31.700 -1.515 0.000 0.802 72 E N -0.319 119.699 120.200 -0.303 0.000 2.266 72 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 72 E C -0.302 176.262 176.600 -0.061 0.000 0.879 72 E CA -0.616 55.718 56.400 -0.110 0.000 0.762 72 E CB 2.053 31.703 29.700 -0.083 0.000 1.199 72 E HN -0.043 nan 8.360 nan 0.000 0.422 73 T N -0.911 113.634 114.554 -0.015 0.000 2.912 73 T HA 0.359 4.709 4.350 -0.000 0.000 0.288 73 T C -2.244 172.462 174.700 0.010 0.000 1.030 73 T CA -2.280 59.824 62.100 0.008 0.000 1.020 73 T CB 1.808 70.692 68.868 0.025 0.000 1.056 73 T HN 0.013 nan 8.240 nan 0.000 0.480 74 P HA -0.026 nan 4.420 nan 0.000 0.216 74 P C 1.736 179.044 177.300 0.013 0.000 1.150 74 P CA 1.476 64.584 63.100 0.014 0.000 0.843 74 P CB -0.288 31.423 31.700 0.018 0.000 0.787 75 G N -0.787 108.024 108.800 0.017 0.000 2.403 75 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 75 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 75 G C 1.772 176.681 174.900 0.016 0.000 1.154 75 G CA 0.781 45.891 45.100 0.016 0.000 0.784 75 G HN 0.355 nan 8.290 nan 0.000 0.538 76 G N 0.848 109.658 108.800 0.017 0.000 2.422 76 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 76 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 76 G C 1.806 176.713 174.900 0.012 0.000 1.146 76 G CA 1.074 46.185 45.100 0.018 0.000 0.769 76 G HN 0.468 nan 8.290 nan 0.000 0.547 77 K N -0.125 120.279 120.400 0.006 0.000 2.026 77 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 77 K C 2.725 179.327 176.600 0.003 0.000 1.048 77 K CA 1.506 57.794 56.287 0.001 0.000 0.929 77 K CB -0.474 32.025 32.500 -0.001 0.000 0.713 77 K HN 0.154 nan 8.250 nan 0.000 0.439 78 T N 1.439 115.997 114.554 0.006 0.000 2.737 78 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 78 T C 1.991 176.695 174.700 0.006 0.000 1.040 78 T CA 1.338 63.442 62.100 0.006 0.000 1.142 78 T CB -0.273 68.599 68.868 0.008 0.000 0.861 78 T HN -0.031 nan 8.240 nan 0.000 0.456 79 V N 1.485 121.404 119.914 0.008 0.000 2.261 79 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 79 V C 2.549 178.646 176.094 0.007 0.000 1.047 79 V CA 1.761 64.066 62.300 0.009 0.000 1.015 79 V CB -0.626 31.205 31.823 0.014 0.000 0.642 79 V HN 0.426 nan 8.190 nan 0.000 0.446 80 R N -0.257 120.245 120.500 0.005 0.000 2.134 80 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 80 R C 2.338 178.638 176.300 -0.001 0.000 1.143 80 R CA 1.805 57.906 56.100 0.001 0.000 0.957 80 R CB -0.490 29.808 30.300 -0.004 0.000 0.867 80 R HN 0.543 nan 8.270 nan 0.000 0.441 81 R N 1.033 121.532 120.500 -0.000 0.000 2.162 81 R HA -0.081 4.259 4.340 -0.000 0.000 0.153 81 R C 1.432 177.732 176.300 0.000 0.000 0.733 81 R CA 1.113 57.212 56.100 -0.001 0.000 1.357 81 R CB -0.878 29.422 30.300 0.000 0.000 0.576 81 R HN 0.268 nan 8.270 nan 0.000 0.609 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