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 2qan_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.109 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 R N 1.063 121.576 120.500 0.022 0.000 2.442 2 R HA 0.295 4.635 4.340 0.000 0.000 0.291 2 R C -0.795 175.326 176.300 -0.299 0.000 1.069 2 R CA 0.039 56.052 56.100 -0.145 0.000 1.022 2 R CB 0.459 30.590 30.300 -0.282 0.000 0.976 2 R HN 0.599 nan 8.270 nan 0.000 0.443 3 H N 2.775 121.571 119.070 -0.456 0.000 2.551 3 H HA 0.147 4.703 4.556 0.000 0.000 0.358 3 H C -0.915 174.074 175.328 -0.565 0.000 1.151 3 H CA -0.338 55.506 56.048 -0.340 0.000 1.374 3 H CB 0.876 30.549 29.762 -0.149 0.000 1.473 3 H HN 0.459 nan 8.280 nan 0.000 0.574 4 Y N 0.247 120.656 120.300 0.181 0.000 2.330 4 Y HA 0.057 4.607 4.550 0.000 0.000 0.324 4 Y C -0.101 175.866 175.900 0.111 0.000 1.093 4 Y CA -0.923 57.248 58.100 0.119 0.000 1.103 4 Y CB 1.361 39.876 38.460 0.091 0.000 1.183 4 Y HN 0.646 nan 8.280 nan 0.000 0.433 5 E N 4.546 124.892 120.200 0.243 0.000 1.893 5 E HA 0.326 4.676 4.350 0.000 0.000 0.269 5 E C -0.818 175.868 176.600 0.144 0.000 1.129 5 E CA -0.556 55.946 56.400 0.170 0.000 0.904 5 E CB 0.203 29.983 29.700 0.133 0.000 1.077 5 E HN 0.605 nan 8.360 nan 0.000 0.407 6 I N 3.514 124.173 120.570 0.148 0.000 2.396 6 I HA 0.307 4.477 4.170 0.000 0.000 0.292 6 I C -1.267 174.892 176.117 0.070 0.000 0.999 6 I CA -0.523 60.848 61.300 0.117 0.000 1.310 6 I CB 1.741 39.841 38.000 0.167 0.000 1.404 6 I HN 0.221 nan 8.210 nan 0.000 0.496 7 V N 9.120 129.030 119.914 -0.006 0.000 2.439 7 V HA 0.535 4.655 4.120 0.000 0.000 0.277 7 V C -1.292 174.691 176.094 -0.185 0.000 1.008 7 V CA -0.462 61.755 62.300 -0.139 0.000 0.846 7 V CB 0.661 32.382 31.823 -0.169 0.000 1.031 7 V HN 0.692 nan 8.190 nan 0.000 0.441 8 F N 5.964 125.692 119.950 -0.369 0.000 2.436 8 F HA 0.861 5.388 4.527 -0.000 0.000 0.340 8 F C -0.326 175.247 175.800 -0.379 0.000 1.113 8 F CA -1.143 56.556 58.000 -0.502 0.000 1.022 8 F CB 1.627 40.094 39.000 -0.887 0.000 1.128 8 F HN 0.470 nan 8.300 nan 0.000 0.466 9 M N 4.424 123.758 119.600 -0.444 0.000 2.205 9 M HA 0.780 5.260 4.480 0.000 0.000 0.344 9 M C -1.474 174.697 176.300 -0.215 0.000 1.085 9 M CA -0.892 54.092 55.300 -0.527 0.000 1.001 9 M CB 1.674 33.651 32.600 -1.038 0.000 1.626 9 M HN 0.458 nan 8.290 nan 0.000 0.442 10 V N 0.706 120.569 119.914 -0.086 0.000 3.109 10 V HA 0.310 4.430 4.120 0.000 0.000 0.317 10 V C 0.438 176.569 176.094 0.063 0.000 1.074 10 V CA -0.806 61.521 62.300 0.044 0.000 1.033 10 V CB 1.360 33.228 31.823 0.074 0.000 1.111 10 V HN 0.836 nan 8.190 nan 0.000 0.458 11 H N 4.566 123.644 119.070 0.013 0.000 2.928 11 H HA 0.082 4.638 4.556 0.000 0.000 0.338 11 H C -1.630 173.723 175.328 0.041 0.000 1.047 11 H CA -1.258 54.800 56.048 0.017 0.000 1.435 11 H CB 1.790 31.561 29.762 0.015 0.000 1.428 11 H HN 0.355 nan 8.280 nan 0.000 0.590 12 P HA -0.163 nan 4.420 nan 0.000 0.214 12 P C 0.331 177.755 177.300 0.206 0.000 1.163 12 P CA 1.239 64.359 63.100 0.033 0.000 0.883 12 P CB 0.277 31.906 31.700 -0.119 0.000 0.788 13 D N -0.480 120.169 120.400 0.414 0.000 2.396 13 D HA 0.000 4.640 4.640 0.000 0.000 0.255 13 D C 1.351 177.757 176.300 0.177 0.000 1.224 13 D CA 0.586 54.755 54.000 0.280 0.000 0.894 13 D CB -0.316 40.645 40.800 0.268 0.000 0.939 13 D HN 0.207 nan 8.370 nan 0.000 0.506 14 Q N -1.312 118.603 119.800 0.193 0.000 2.073 14 Q HA 0.161 4.501 4.340 0.000 0.000 0.215 14 Q C 1.411 177.426 176.000 0.025 0.000 0.776 14 Q CA 0.009 55.858 55.803 0.077 0.000 1.008 14 Q CB 0.702 29.485 28.738 0.074 0.000 1.196 14 Q HN 0.033 nan 8.270 nan 0.000 0.458 15 S N 2.047 117.775 115.700 0.047 0.000 2.400 15 S HA -0.197 4.273 4.470 0.000 0.000 0.234 15 S C 1.527 176.084 174.600 -0.073 0.000 1.049 15 S CA 1.796 59.975 58.200 -0.036 0.000 1.039 15 S CB 0.030 63.345 63.200 0.191 0.000 0.856 15 S HN 0.462 nan 8.310 nan 0.000 0.465 16 E N 1.240 121.435 120.200 -0.007 0.000 2.331 16 E HA -0.179 4.171 4.350 0.000 0.000 0.199 16 E C 1.624 178.206 176.600 -0.031 0.000 1.008 16 E CA 0.812 57.207 56.400 -0.008 0.000 0.843 16 E CB -0.428 29.276 29.700 0.006 0.000 0.761 16 E HN 0.641 nan 8.360 nan 0.000 0.507 17 Q N 0.501 120.274 119.800 -0.046 0.000 2.250 17 Q HA 0.002 4.342 4.340 0.000 0.000 0.200 17 Q C 2.447 178.410 176.000 -0.062 0.000 0.941 17 Q CA 0.715 56.493 55.803 -0.042 0.000 0.872 17 Q CB 0.106 28.834 28.738 -0.015 0.000 0.965 17 Q HN 0.134 nan 8.270 nan 0.000 0.480 18 V N 2.625 122.463 119.914 -0.127 0.000 2.252 18 V HA -0.295 3.825 4.120 0.000 0.000 0.255 18 V C -0.561 175.505 176.094 -0.046 0.000 1.071 18 V CA 2.581 64.794 62.300 -0.146 0.000 1.050 18 V CB -1.980 29.558 31.823 -0.476 0.000 0.654 18 V HN 0.371 nan 8.190 nan 0.000 0.448 19 P HA -0.137 nan 4.420 nan 0.000 0.216 19 P C 1.800 179.070 177.300 -0.050 0.000 1.153 19 P CA 2.291 65.380 63.100 -0.017 0.000 0.848 19 P CB -0.340 31.357 31.700 -0.005 0.000 0.787 20 G N 0.490 109.249 108.800 -0.068 0.000 2.433 20 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 20 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 20 G C 1.724 176.501 174.900 -0.204 0.000 1.186 20 G CA 1.503 46.541 45.100 -0.102 0.000 0.779 20 G HN 0.183 nan 8.290 nan 0.000 0.543 21 M N 0.184 119.636 119.600 -0.248 0.000 2.110 21 M HA -0.091 4.389 4.480 0.000 0.000 0.257 21 M C 2.625 178.372 176.300 -0.921 0.000 1.071 21 M CA 1.575 56.505 55.300 -0.617 0.000 1.096 21 M CB -0.748 31.691 32.600 -0.268 0.000 1.300 21 M HN 0.193 nan 8.290 nan 0.000 0.411 22 I N 0.012 120.400 120.570 -0.304 0.000 2.091 22 I HA -0.327 3.843 4.170 0.000 0.000 0.239 22 I C 2.567 178.622 176.117 -0.102 0.000 1.061 22 I CA 1.807 63.072 61.300 -0.059 0.000 1.317 22 I CB -0.709 37.348 38.000 0.095 0.000 1.031 22 I HN 0.415 nan 8.210 nan 0.000 0.401 23 E N 0.783 120.922 120.200 -0.101 0.000 2.171 23 E HA -0.258 4.092 4.350 0.000 0.000 0.197 23 E C 2.342 178.892 176.600 -0.083 0.000 0.997 23 E CA 1.248 57.609 56.400 -0.065 0.000 0.810 23 E CB 0.099 29.765 29.700 -0.055 0.000 0.738 23 E HN 0.366 nan 8.360 nan 0.000 0.467 24 R N -0.889 119.502 120.500 -0.182 0.000 2.052 24 R HA -0.069 4.271 4.340 0.000 0.000 0.226 24 R C 2.333 178.627 176.300 -0.009 0.000 1.145 24 R CA 1.547 57.567 56.100 -0.133 0.000 0.952 24 R CB -0.372 29.802 30.300 -0.211 0.000 0.847 24 R HN 0.320 nan 8.270 nan 0.000 0.431 25 Y N 0.793 121.064 120.300 -0.048 0.000 2.014 25 Y HA -0.343 4.207 4.550 0.000 0.000 0.272 25 Y C 2.963 178.850 175.900 -0.022 0.000 1.164 25 Y CA 1.265 59.325 58.100 -0.066 0.000 1.114 25 Y CB -1.055 37.368 38.460 -0.063 0.000 0.961 25 Y HN 0.305 nan 8.280 nan 0.000 0.489 26 T N -0.954 113.707 114.554 0.179 0.000 2.620 26 T HA -0.364 3.986 4.350 0.000 0.000 0.267 26 T C 1.974 176.708 174.700 0.058 0.000 1.044 26 T CA 1.562 63.724 62.100 0.104 0.000 1.161 26 T CB -1.043 67.871 68.868 0.076 0.000 0.862 26 T HN 0.430 nan 8.240 nan 0.000 0.438 27 A N 2.335 125.177 122.820 0.038 0.000 1.858 27 A HA 0.264 4.584 4.320 0.000 0.000 0.216 27 A C 2.946 180.543 177.584 0.020 0.000 1.190 27 A CA 2.463 54.511 52.037 0.018 0.000 0.617 27 A CB -1.577 17.425 19.000 0.003 0.000 0.827 27 A HN 0.907 nan 8.150 nan 0.000 0.443 28 A N 0.024 122.862 122.820 0.031 0.000 1.917 28 A HA -0.168 4.152 4.320 0.000 0.000 0.219 28 A C 2.138 179.732 177.584 0.017 0.000 1.182 28 A CA 1.764 53.814 52.037 0.021 0.000 0.633 28 A CB -0.725 18.292 19.000 0.027 0.000 0.819 28 A HN 0.548 nan 8.150 nan 0.000 0.448 29 I N -0.536 120.053 120.570 0.031 0.000 2.142 29 I HA -0.233 3.937 4.170 0.000 0.000 0.240 29 I C 2.630 178.759 176.117 0.019 0.000 1.078 29 I CA 1.853 63.170 61.300 0.029 0.000 1.343 29 I CB -1.039 36.989 38.000 0.046 0.000 1.046 29 I HN 0.280 nan 8.210 nan 0.000 0.405 30 T N 0.719 115.282 114.554 0.015 0.000 2.720 30 T HA -0.149 4.201 4.350 0.000 0.000 0.268 30 T C 2.004 176.706 174.700 0.003 0.000 1.037 30 T CA 1.447 63.548 62.100 0.003 0.000 1.144 30 T CB -0.994 67.873 68.868 -0.002 0.000 0.864 30 T HN 0.598 nan 8.240 nan 0.000 0.444 31 G N 1.400 110.203 108.800 0.005 0.000 2.469 31 G HA2 -0.075 3.885 3.960 0.000 0.000 0.220 31 G HA3 -0.075 3.885 3.960 0.000 0.000 0.220 31 G C 1.227 176.129 174.900 0.003 0.000 1.136 31 G CA 0.717 45.818 45.100 0.002 0.000 0.759 31 G HN 0.679 nan 8.290 nan 0.000 0.562 32 A N 0.089 122.913 122.820 0.007 0.000 2.797 32 A HA 0.478 4.798 4.320 0.000 0.000 0.287 32 A C 0.781 178.373 177.584 0.013 0.000 1.369 32 A CA 0.406 52.449 52.037 0.009 0.000 0.968 32 A CB -0.192 18.814 19.000 0.011 0.000 1.069 32 A HN 0.268 nan 8.150 nan 0.000 0.571 33 E N -1.479 118.727 120.200 0.009 0.000 2.791 33 E HA -0.187 4.163 4.350 0.000 0.000 0.271 33 E C 0.707 177.313 176.600 0.010 0.000 1.044 33 E CA 0.942 57.347 56.400 0.008 0.000 0.814 33 E CB -2.230 27.477 29.700 0.013 0.000 1.400 33 E HN 0.835 nan 8.360 nan 0.000 0.423 34 G N 0.532 109.337 108.800 0.010 0.000 2.631 34 G HA2 0.333 4.293 3.960 0.000 0.000 0.271 34 G HA3 0.333 4.293 3.960 0.000 0.000 0.271 34 G C -0.079 174.810 174.900 -0.018 0.000 1.302 34 G CA 0.053 45.159 45.100 0.011 0.000 1.002 34 G HN 0.044 nan 8.290 nan 0.000 0.519 35 K N -0.139 120.238 120.400 -0.039 0.000 2.762 35 K HA 0.238 4.558 4.320 0.000 0.000 0.272 35 K C -0.756 175.696 176.600 -0.246 0.000 1.093 35 K CA -0.480 55.717 56.287 -0.150 0.000 1.048 35 K CB 0.691 33.117 32.500 -0.124 0.000 1.304 35 K HN 0.395 nan 8.250 nan 0.000 0.511 36 I N 3.975 124.419 120.570 -0.209 0.000 2.471 36 I HA 0.097 4.267 4.170 0.000 0.000 0.286 36 I C 0.509 176.455 176.117 -0.285 0.000 1.079 36 I CA -0.144 61.078 61.300 -0.131 0.000 1.398 36 I CB 0.771 38.753 38.000 -0.030 0.000 1.403 36 I HN 0.693 nan 8.210 nan 0.000 0.530 37 H N 4.602 123.675 119.070 0.004 0.000 2.755 37 H HA 0.383 4.939 4.556 0.000 0.000 0.273 37 H C 0.129 175.480 175.328 0.039 0.000 1.055 37 H CA -0.203 55.850 56.048 0.009 0.000 1.191 37 H CB 0.590 30.343 29.762 -0.014 0.000 1.536 37 H HN 0.507 nan 8.280 nan 0.000 0.529 38 R N 0.456 121.037 120.500 0.134 0.000 2.741 38 R HA 0.428 4.768 4.340 0.000 0.000 0.276 38 R C -2.426 173.939 176.300 0.107 0.000 1.028 38 R CA -0.828 55.344 56.100 0.121 0.000 0.865 38 R CB 1.418 31.800 30.300 0.137 0.000 1.268 38 R HN 0.015 nan 8.270 nan 0.000 0.475 39 L N 2.188 123.475 121.223 0.107 0.000 2.982 39 L HA 0.372 4.712 4.340 0.000 0.000 0.262 39 L C -1.878 175.058 176.870 0.109 0.000 0.932 39 L CA -0.068 54.832 54.840 0.100 0.000 1.058 39 L CB 1.945 44.060 42.059 0.094 0.000 1.665 39 L HN 0.893 nan 8.230 nan 0.000 0.499 40 E N 2.868 123.119 120.200 0.086 0.000 2.290 40 E HA 0.307 4.657 4.350 0.000 0.000 0.274 40 E C -1.391 175.241 176.600 0.054 0.000 0.889 40 E CA -0.710 55.786 56.400 0.159 0.000 0.760 40 E CB 2.833 32.772 29.700 0.399 0.000 1.206 40 E HN 0.345 nan 8.360 nan 0.000 0.419 41 D N 3.028 123.528 120.400 0.167 0.000 2.485 41 D HA 0.100 4.740 4.640 0.000 0.000 0.256 41 D C -0.107 176.349 176.300 0.260 0.000 1.141 41 D CA -0.507 53.575 54.000 0.138 0.000 0.942 41 D CB 0.212 41.099 40.800 0.145 0.000 1.003 41 D HN 0.490 nan 8.370 nan 0.000 0.507 42 W N 3.021 124.307 121.300 -0.024 0.000 2.721 42 W HA 0.155 4.815 4.660 -0.000 0.000 0.245 42 W C 1.654 178.069 176.519 -0.173 0.000 1.276 42 W CA 0.200 57.497 57.345 -0.080 0.000 1.342 42 W CB -1.227 28.183 29.460 -0.083 0.000 1.135 42 W HN 0.489 nan 8.180 nan 0.000 0.654 43 G N 0.720 109.463 108.800 -0.096 0.000 2.581 43 G HA2 -0.371 3.589 3.960 0.000 0.000 0.289 43 G HA3 -0.371 3.589 3.960 0.000 0.000 0.289 43 G C 0.353 174.890 174.900 -0.605 0.000 1.303 43 G CA 0.197 44.836 45.100 -0.769 0.000 0.931 43 G HN 0.256 nan 8.290 nan 0.000 0.555 44 R N 0.117 120.322 120.500 -0.492 0.000 2.817 44 R HA 0.434 4.774 4.340 0.000 0.000 0.264 44 R C 0.777 177.039 176.300 -0.063 0.000 1.009 44 R CA 1.028 57.035 56.100 -0.155 0.000 1.133 44 R CB 0.173 30.430 30.300 -0.071 0.000 1.013 44 R HN 0.878 nan 8.270 nan 0.000 0.453 45 R N 1.689 122.189 120.500 0.001 0.000 2.858 45 R HA 0.001 4.341 4.340 0.000 0.000 0.252 45 R C -1.632 174.666 176.300 -0.004 0.000 1.063 45 R CA -0.687 55.392 56.100 -0.036 0.000 0.955 45 R CB 0.915 31.140 30.300 -0.126 0.000 1.259 45 R HN 0.692 nan 8.270 nan 0.000 0.477 46 Q N 2.187 121.968 119.800 -0.032 0.000 2.540 46 Q HA 0.290 4.630 4.340 0.000 0.000 0.256 46 Q C -1.033 174.963 176.000 -0.006 0.000 1.084 46 Q CA 0.417 56.215 55.803 -0.008 0.000 0.956 46 Q CB 0.698 29.424 28.738 -0.021 0.000 1.303 46 Q HN 0.503 nan 8.270 nan 0.000 0.509 47 L N 2.165 123.393 121.223 0.009 0.000 2.362 47 L HA 0.537 4.877 4.340 0.000 0.000 0.271 47 L C 0.545 177.383 176.870 -0.053 0.000 1.002 47 L CA -0.533 54.288 54.840 -0.031 0.000 0.818 47 L CB 1.760 43.791 42.059 -0.046 0.000 1.298 47 L HN 0.909 nan 8.230 nan 0.000 0.420 48 A N 2.854 125.620 122.820 -0.090 0.000 1.877 48 A HA -0.096 4.224 4.320 0.000 0.000 0.216 48 A C 0.348 177.988 177.584 0.093 0.000 1.186 48 A CA 1.621 53.669 52.037 0.017 0.000 0.620 48 A CB -0.349 18.718 19.000 0.111 0.000 0.822 48 A HN 0.685 nan 8.150 nan 0.000 0.443 49 Y N -3.838 116.486 120.300 0.040 0.000 2.545 49 Y HA 0.648 5.198 4.550 -0.000 0.000 0.348 49 Y C -2.951 172.983 175.900 0.058 0.000 1.002 49 Y CA -3.463 54.654 58.100 0.028 0.000 1.039 49 Y CB 0.748 39.222 38.460 0.023 0.000 1.271 49 Y HN -0.103 nan 8.280 nan 0.000 0.467 50 P HA 0.092 nan 4.420 nan 0.000 0.238 50 P C -0.215 177.199 177.300 0.188 0.000 1.729 50 P CA 0.390 63.603 63.100 0.187 0.000 1.055 50 P CB -0.125 31.709 31.700 0.224 0.000 1.980 51 I N 1.834 122.462 120.570 0.097 0.000 2.662 51 I HA -0.072 4.098 4.170 0.000 0.000 0.285 51 I C 0.806 176.976 176.117 0.088 0.000 1.161 51 I CA 0.474 61.868 61.300 0.156 0.000 1.415 51 I CB -0.490 37.522 38.000 0.020 0.000 1.385 51 I HN 0.227 nan 8.210 nan 0.000 0.552 52 N N 5.689 124.454 118.700 0.107 0.000 2.727 52 N HA -0.263 4.477 4.740 0.000 0.000 0.249 52 N C -0.325 175.225 175.510 0.067 0.000 1.048 52 N CA 1.388 54.483 53.050 0.074 0.000 0.714 52 N CB -0.405 38.115 38.487 0.056 0.000 0.959 52 N HN 0.771 nan 8.380 nan 0.000 0.544 53 K N -2.064 118.386 120.400 0.083 0.000 2.929 53 K HA -0.156 4.164 4.320 0.000 0.000 0.841 53 K C -0.276 176.347 176.600 0.039 0.000 2.475 53 K CA 0.672 57.005 56.287 0.076 0.000 1.503 53 K CB -0.606 31.930 32.500 0.059 0.000 2.737 53 K HN 0.539 nan 8.250 nan 0.000 0.174 54 L N -0.177 121.030 121.223 -0.027 0.000 0.597 54 L HA -0.238 4.102 4.340 0.000 0.000 0.356 54 L C 0.985 177.834 176.870 -0.035 0.000 1.000 54 L CA 1.436 56.139 54.840 -0.228 0.000 1.223 54 L CB -1.301 40.619 42.059 -0.231 0.000 0.012 54 L HN 0.966 nan 8.230 nan 0.000 0.096 55 H N -0.528 118.521 119.070 -0.035 0.000 2.567 55 H HA 0.521 5.077 4.556 0.000 0.000 0.267 55 H C -0.047 175.261 175.328 -0.034 0.000 1.148 55 H CA -0.205 55.825 56.048 -0.030 0.000 1.031 55 H CB 0.580 30.335 29.762 -0.012 0.000 1.691 55 H HN 0.424 nan 8.280 nan 0.000 0.588 56 K N 0.790 121.179 120.400 -0.019 0.000 2.525 56 K HA 0.771 5.091 4.320 0.000 0.000 0.254 56 K C -1.092 175.492 176.600 -0.028 0.000 0.934 56 K CA -0.566 55.714 56.287 -0.010 0.000 0.802 56 K CB 3.239 35.718 32.500 -0.034 0.000 1.295 56 K HN 0.186 nan 8.250 nan 0.000 0.433 57 A N 1.372 124.235 122.820 0.071 0.000 2.539 57 A HA 0.480 4.800 4.320 0.000 0.000 0.296 57 A C -1.811 175.891 177.584 0.196 0.000 1.073 57 A CA -0.648 51.429 52.037 0.067 0.000 0.700 57 A CB 1.038 20.029 19.000 -0.013 0.000 1.296 57 A HN 0.880 nan 8.150 nan 0.000 0.405 58 H N 1.183 120.263 119.070 0.018 0.000 2.685 58 H HA 0.544 5.100 4.556 0.000 0.000 0.286 58 H C -1.148 174.154 175.328 -0.044 0.000 1.102 58 H CA -0.046 56.035 56.048 0.056 0.000 1.254 58 H CB 0.002 29.773 29.762 0.016 0.000 1.397 58 H HN 0.582 nan 8.280 nan 0.000 0.473 59 Y N 3.082 123.365 120.300 -0.027 0.000 2.300 59 Y HA 0.366 4.916 4.550 0.000 0.000 0.328 59 Y C 0.051 175.737 175.900 -0.356 0.000 1.270 59 Y CA -0.444 57.538 58.100 -0.197 0.000 1.352 59 Y CB 1.034 39.416 38.460 -0.129 0.000 1.286 59 Y HN 0.281 nan 8.280 nan 0.000 0.536 60 V N 2.940 122.505 119.914 -0.582 0.000 3.120 60 V HA 0.365 4.485 4.120 0.000 0.000 0.303 60 V C -0.893 174.770 176.094 -0.719 0.000 1.238 60 V CA -1.065 60.804 62.300 -0.718 0.000 1.008 60 V CB 2.349 33.493 31.823 -1.131 0.000 1.064 60 V HN 0.521 nan 8.190 nan 0.000 0.434 61 L N 1.506 122.436 121.223 -0.490 0.000 2.260 61 L HA 0.686 5.026 4.340 0.000 0.000 0.265 61 L C 0.070 176.936 176.870 -0.006 0.000 1.015 61 L CA -0.256 54.412 54.840 -0.287 0.000 0.826 61 L CB 2.159 44.063 42.059 -0.259 0.000 1.373 61 L HN 0.911 nan 8.230 nan 0.000 0.450 62 M N 0.203 119.843 119.600 0.067 0.000 1.841 62 M HA 0.291 4.771 4.480 0.000 0.000 0.171 62 M C -1.042 175.343 176.300 0.142 0.000 1.934 62 M CA 0.188 55.578 55.300 0.149 0.000 0.881 62 M CB 0.204 32.933 32.600 0.214 0.000 1.589 62 M HN 0.563 nan 8.290 nan 0.000 0.634 63 N N 0.184 118.978 118.700 0.155 0.000 2.688 63 N HA -0.073 4.667 4.740 0.000 0.000 0.261 63 N C -1.131 174.484 175.510 0.174 0.000 1.116 63 N CA 0.613 53.761 53.050 0.164 0.000 0.689 63 N CB -1.639 36.938 38.487 0.150 0.000 0.882 63 N HN 0.235 nan 8.380 nan 0.000 0.554 64 V N -0.661 119.360 119.914 0.178 0.000 3.503 64 V HA 0.547 4.667 4.120 0.000 0.000 0.294 64 V C 0.983 177.140 176.094 0.104 0.000 1.102 64 V CA -0.520 61.872 62.300 0.152 0.000 0.979 64 V CB 1.854 33.761 31.823 0.140 0.000 1.240 64 V HN 0.415 nan 8.190 nan 0.000 0.444 65 E N -0.079 120.158 120.200 0.060 0.000 3.544 65 E HA 0.555 4.905 4.350 0.000 0.000 0.264 65 E C -0.806 175.814 176.600 0.032 0.000 1.225 65 E CA -0.139 56.227 56.400 -0.056 0.000 1.045 65 E CB 0.846 30.437 29.700 -0.182 0.000 1.338 65 E HN 0.890 nan 8.360 nan 0.000 0.395 66 A N 2.236 125.116 122.820 0.099 0.000 2.346 66 A HA 0.797 5.117 4.320 0.000 0.000 0.313 66 A C -2.656 175.018 177.584 0.149 0.000 1.140 66 A CA -1.602 50.498 52.037 0.105 0.000 0.826 66 A CB 1.106 20.165 19.000 0.098 0.000 1.332 66 A HN 0.254 nan 8.150 nan 0.000 0.457 67 P HA 0.016 nan 4.420 nan 0.000 0.268 67 P C 0.422 177.820 177.300 0.164 0.000 1.204 67 P CA 0.125 63.298 63.100 0.122 0.000 0.768 67 P CB 0.738 32.482 31.700 0.074 0.000 0.842 68 Q N 2.370 122.300 119.800 0.217 0.000 2.207 68 Q HA -0.320 4.020 4.340 0.000 0.000 0.215 68 Q C 1.677 177.710 176.000 0.056 0.000 1.006 68 Q CA 1.780 57.699 55.803 0.193 0.000 0.903 68 Q CB -0.812 28.023 28.738 0.162 0.000 0.947 68 Q HN 0.557 nan 8.270 nan 0.000 0.414 69 E N 1.143 121.371 120.200 0.046 0.000 2.028 69 E HA -0.277 4.073 4.350 0.000 0.000 0.217 69 E C 2.183 178.773 176.600 -0.015 0.000 1.039 69 E CA 2.807 59.212 56.400 0.010 0.000 0.882 69 E CB -0.210 29.499 29.700 0.014 0.000 0.794 69 E HN 0.396 nan 8.360 nan 0.000 0.488 70 V N 0.473 120.384 119.914 -0.004 0.000 2.250 70 V HA -0.305 3.815 4.120 0.000 0.000 0.250 70 V C 2.740 178.792 176.094 -0.069 0.000 1.060 70 V CA 2.335 64.618 62.300 -0.028 0.000 1.030 70 V CB -1.242 30.578 31.823 -0.005 0.000 0.643 70 V HN 0.531 nan 8.190 nan 0.000 0.445 71 I N 1.840 122.379 120.570 -0.051 0.000 2.264 71 I HA -0.261 3.909 4.170 0.000 0.000 0.248 71 I C 2.055 178.057 176.117 -0.192 0.000 1.111 71 I CA 2.527 63.751 61.300 -0.127 0.000 1.382 71 I CB -0.675 37.232 38.000 -0.155 0.000 1.060 71 I HN 0.491 nan 8.210 nan 0.000 0.418 72 D N 0.305 120.613 120.400 -0.153 0.000 2.144 72 D HA -0.200 4.440 4.640 0.000 0.000 0.200 72 D C 2.022 178.246 176.300 -0.126 0.000 0.978 72 D CA 1.345 55.262 54.000 -0.138 0.000 0.833 72 D CB -0.096 40.651 40.800 -0.089 0.000 0.961 72 D HN 0.569 nan 8.370 nan 0.000 0.470 73 E N -0.409 119.722 120.200 -0.114 0.000 2.204 73 E HA -0.152 4.198 4.350 0.000 0.000 0.195 73 E C 1.881 178.371 176.600 -0.184 0.000 0.990 73 E CA 0.383 56.716 56.400 -0.112 0.000 0.821 73 E CB 0.001 29.649 29.700 -0.088 0.000 0.750 73 E HN 0.332 nan 8.360 nan 0.000 0.477 74 L N 1.157 122.221 121.223 -0.266 0.000 2.162 74 L HA -0.025 4.315 4.340 0.000 0.000 0.205 74 L C 1.874 178.430 176.870 -0.523 0.000 1.086 74 L CA 1.602 56.144 54.840 -0.497 0.000 0.778 74 L CB -0.127 41.590 42.059 -0.570 0.000 0.928 74 L HN -0.082 nan 8.230 nan 0.000 0.446 75 E N -0.748 119.289 120.200 -0.272 0.000 2.284 75 E HA -0.254 4.096 4.350 0.000 0.000 0.200 75 E C 1.851 178.393 176.600 -0.097 0.000 1.008 75 E CA 1.722 58.054 56.400 -0.114 0.000 0.829 75 E CB -0.046 29.596 29.700 -0.096 0.000 0.744 75 E HN 0.799 nan 8.360 nan 0.000 0.491 76 T N -2.846 111.625 114.554 -0.138 0.000 2.939 76 T HA -0.073 4.277 4.350 0.000 0.000 0.254 76 T C 2.083 176.746 174.700 -0.061 0.000 1.041 76 T CA 1.154 63.210 62.100 -0.074 0.000 1.142 76 T CB -0.526 68.343 68.868 0.001 0.000 0.874 76 T HN 0.081 nan 8.240 nan 0.000 0.452 77 T N 1.058 115.514 114.554 -0.163 0.000 2.737 77 T HA -0.081 4.269 4.350 0.000 0.000 0.269 77 T C 1.615 176.258 174.700 -0.095 0.000 1.040 77 T CA 1.231 63.243 62.100 -0.146 0.000 1.142 77 T CB -1.174 67.501 68.868 -0.322 0.000 0.861 77 T HN 0.470 nan 8.240 nan 0.000 0.456 78 F N 1.374 121.241 119.950 -0.138 0.000 2.333 78 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 78 F C 2.801 178.542 175.800 -0.099 0.000 1.083 78 F CA 0.147 58.064 58.000 -0.138 0.000 1.395 78 F CB -0.096 38.790 39.000 -0.190 0.000 1.056 78 F HN -0.022 nan 8.300 nan 0.000 0.529 79 R N -0.581 119.933 120.500 0.023 0.000 2.140 79 R HA 0.018 4.358 4.340 0.000 0.000 0.213 79 R C 0.435 176.598 176.300 -0.229 0.000 1.059 79 R CA 0.618 56.624 56.100 -0.156 0.000 1.000 79 R CB -0.671 29.438 30.300 -0.319 0.000 0.910 79 R HN 0.170 nan 8.270 nan 0.000 0.455 80 F N 1.389 121.346 119.950 0.013 0.000 2.987 80 F HA 0.298 4.825 4.527 0.000 0.000 0.302 80 F C 0.268 176.077 175.800 0.014 0.000 1.221 80 F CA -0.830 57.172 58.000 0.004 0.000 1.307 80 F CB -0.127 38.863 39.000 -0.017 0.000 1.108 80 F HN -0.167 nan 8.300 nan 0.000 0.521 81 N N 0.817 119.620 118.700 0.172 0.000 2.751 81 N HA 0.040 4.780 4.740 0.000 0.000 0.238 81 N C 0.484 176.059 175.510 0.108 0.000 1.351 81 N CA -0.070 53.062 53.050 0.138 0.000 0.751 81 N CB 0.430 39.009 38.487 0.153 0.000 1.342 81 N HN 0.068 nan 8.380 nan 0.000 0.540 82 D N 1.311 121.762 120.400 0.085 0.000 2.263 82 D HA -0.262 4.378 4.640 0.000 0.000 0.193 82 D C 1.694 178.028 176.300 0.057 0.000 1.013 82 D CA 1.754 55.788 54.000 0.057 0.000 0.892 82 D CB -0.092 40.726 40.800 0.030 0.000 0.909 82 D HN 0.641 nan 8.370 nan 0.000 0.449 83 A N 0.823 123.680 122.820 0.061 0.000 1.873 83 A HA -0.152 4.168 4.320 0.000 0.000 0.218 83 A C 1.532 179.192 177.584 0.126 0.000 1.193 83 A CA 1.315 53.398 52.037 0.076 0.000 0.629 83 A CB -0.672 18.375 19.000 0.078 0.000 0.826 83 A HN 0.229 nan 8.150 nan 0.000 0.447 84 V N 0.650 120.649 119.914 0.142 0.000 2.530 84 V HA 0.380 4.500 4.120 0.000 0.000 0.282 84 V C 0.551 176.689 176.094 0.074 0.000 1.048 84 V CA -0.339 62.044 62.300 0.138 0.000 0.997 84 V CB 0.512 32.459 31.823 0.206 0.000 0.987 84 V HN 0.417 nan 8.190 nan 0.000 0.477 85 I N 5.209 125.792 120.570 0.023 0.000 6.440 85 I HA 0.420 4.590 4.170 0.000 0.000 0.230 85 I C 0.958 177.045 176.117 -0.051 0.000 0.774 85 I CA -0.874 60.422 61.300 -0.006 0.000 2.122 85 I CB -0.158 37.831 38.000 -0.019 0.000 1.362 85 I HN 0.425 nan 8.210 nan 0.000 0.483 86 R N 1.859 122.311 120.500 -0.079 0.000 2.570 86 R HA 0.138 4.478 4.340 0.000 0.000 0.277 86 R C -0.539 175.673 176.300 -0.145 0.000 1.039 86 R CA 0.457 56.505 56.100 -0.087 0.000 1.065 86 R CB 0.520 30.777 30.300 -0.073 0.000 0.964 86 R HN 0.539 nan 8.270 nan 0.000 0.428 87 S N 3.151 118.773 115.700 -0.130 0.000 2.569 87 S HA 0.694 5.164 4.470 0.000 0.000 0.280 87 S C -1.036 173.497 174.600 -0.113 0.000 1.111 87 S CA -0.837 57.247 58.200 -0.193 0.000 0.887 87 S CB 1.477 64.499 63.200 -0.298 0.000 1.095 87 S HN 0.629 nan 8.310 nan 0.000 0.476 88 M N 3.542 123.078 119.600 -0.106 0.000 2.569 88 M HA 0.725 5.205 4.480 0.000 0.000 0.279 88 M C -2.220 174.070 176.300 -0.015 0.000 1.253 88 M CA -0.630 54.646 55.300 -0.039 0.000 0.867 88 M CB 2.073 34.666 32.600 -0.012 0.000 1.727 88 M HN 0.628 nan 8.290 nan 0.000 0.467 89 V N 5.749 125.672 119.914 0.015 0.000 2.614 89 V HA 0.394 4.514 4.120 0.000 0.000 0.281 89 V C -0.806 175.341 176.094 0.088 0.000 1.031 89 V CA -0.541 61.787 62.300 0.047 0.000 0.899 89 V CB 1.717 33.540 31.823 -0.001 0.000 1.037 89 V HN 0.995 nan 8.190 nan 0.000 0.456 90 M N 4.739 124.412 119.600 0.121 0.000 1.801 90 M HA 0.508 4.988 4.480 0.000 0.000 0.198 90 M C 0.598 177.032 176.300 0.223 0.000 1.248 90 M CA -0.243 55.137 55.300 0.134 0.000 0.893 90 M CB 0.406 33.069 32.600 0.105 0.000 1.199 90 M HN 0.832 nan 8.290 nan 0.000 0.482 91 R N -1.253 119.344 120.500 0.160 0.000 2.944 91 R HA 0.525 4.865 4.340 0.000 0.000 0.233 91 R C 0.681 176.996 176.300 0.025 0.000 1.346 91 R CA -0.692 55.488 56.100 0.134 0.000 1.082 91 R CB -0.112 30.233 30.300 0.075 0.000 1.434 91 R HN 0.508 nan 8.270 nan 0.000 0.510 92 T N 0.781 115.272 114.554 -0.105 0.000 2.334 92 T HA -0.170 4.180 4.350 0.000 0.000 0.224 92 T C 0.085 174.709 174.700 -0.126 0.000 1.464 92 T CA 1.895 63.898 62.100 -0.163 0.000 1.331 92 T CB -0.546 68.088 68.868 -0.391 0.000 0.874 92 T HN 0.733 nan 8.240 nan 0.000 0.385 93 K N -0.027 120.249 120.400 -0.206 0.000 3.339 93 K HA -0.167 4.153 4.320 0.000 0.000 0.299 93 K C -0.436 176.100 176.600 -0.106 0.000 1.270 93 K CA 0.666 56.851 56.287 -0.171 0.000 0.875 93 K CB -2.090 30.371 32.500 -0.064 0.000 1.298 93 K HN 0.830 nan 8.250 nan 0.000 0.485 94 H N -1.804 117.113 119.070 -0.256 0.000 4.130 94 H HA -0.054 4.502 4.556 -0.000 0.000 0.316 94 H C 0.249 175.570 175.328 -0.011 0.000 0.790 94 H CA -0.190 55.736 56.048 -0.204 0.000 0.911 94 H CB -0.363 29.334 29.762 -0.107 0.000 1.284 94 H HN 0.516 nan 8.280 nan 0.000 0.334 95 A N 3.756 126.777 122.820 0.335 0.000 2.602 95 A HA 0.147 4.467 4.320 0.000 0.000 0.257 95 A C 0.633 178.253 177.584 0.061 0.000 0.973 95 A CA 0.833 52.962 52.037 0.154 0.000 0.862 95 A CB 0.028 18.793 19.000 -0.393 0.000 0.855 95 A HN 0.388 nan 8.150 nan 0.000 0.492 96 V N 3.416 123.383 119.914 0.089 0.000 2.713 96 V HA 0.758 4.878 4.120 0.000 0.000 0.307 96 V C 0.550 176.702 176.094 0.097 0.000 1.052 96 V CA -0.173 62.178 62.300 0.086 0.000 0.967 96 V CB 1.900 33.781 31.823 0.096 0.000 1.019 96 V HN 1.029 nan 8.190 nan 0.000 0.459 97 T N 2.507 117.114 114.554 0.089 0.000 2.894 97 T HA 0.529 4.879 4.350 0.000 0.000 0.309 97 T C -0.568 174.182 174.700 0.084 0.000 1.208 97 T CA -0.387 61.772 62.100 0.098 0.000 1.016 97 T CB 1.896 70.820 68.868 0.094 0.000 1.192 97 T HN 1.132 nan 8.240 nan 0.000 0.491 98 E N 1.305 121.558 120.200 0.088 0.000 9.212 98 E HA -0.115 4.235 4.350 0.000 0.000 0.380 98 E C 0.192 176.838 176.600 0.077 0.000 1.429 98 E CA 1.272 57.718 56.400 0.076 0.000 2.482 98 E CB -1.220 28.514 29.700 0.056 0.000 1.064 98 E HN 2.363 nan 8.360 nan 0.000 0.415 99 A N -0.184 122.671 122.820 0.058 0.000 5.805 99 A HA 0.024 4.344 4.320 0.000 0.000 0.256 99 A C 0.819 178.439 177.584 0.060 0.000 2.214 99 A CA 2.911 54.974 52.037 0.043 0.000 0.709 99 A CB -2.309 16.716 19.000 0.042 0.000 1.038 99 A HN 2.622 nan 8.150 nan 0.000 0.350 100 S N 0.000 115.730 115.700 0.050 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.240 58.200 0.067 0.000 1.107 100 S CB 0.000 63.344 63.200 0.240 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517