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 1evh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEQSICQARA AVMVYDDANK KWVPAGGSTG FSRVHIYHHT GNNTFRVVGR DATA SEQUENCE KIQDHQVVIN CAIPKGLKYN QATQTFHQWR DARQVYGLNF GSKEDANVFA DATA SEQUENCE SAMMHALEVL N 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.321 174.600 -0.465 0.000 1.055 2 S CA 0.000 57.976 58.200 -0.373 0.000 1.107 2 S CB 0.000 63.043 63.200 -0.262 0.000 0.593 3 E N 2.374 122.359 120.200 -0.359 0.000 2.152 3 E HA 0.451 4.791 4.350 -0.015 0.000 0.285 3 E C -0.908 175.697 176.600 0.009 0.000 1.043 3 E CA -0.102 56.168 56.400 -0.217 0.000 0.839 3 E CB 0.923 30.444 29.700 -0.297 0.000 1.069 3 E HN 0.323 nan 8.360 nan 0.000 0.399 4 Q N 1.220 121.071 119.800 0.085 0.000 2.322 4 Q HA 0.217 4.548 4.340 -0.015 0.000 0.265 4 Q C -0.342 175.772 176.000 0.190 0.000 0.985 4 Q CA -0.426 55.449 55.803 0.120 0.000 0.849 4 Q CB 2.233 30.984 28.738 0.023 0.000 1.274 4 Q HN 0.337 nan 8.270 nan 0.000 0.449 5 S N 2.841 118.601 115.700 0.099 0.000 2.499 5 S HA 0.309 4.770 4.470 -0.015 0.000 0.275 5 S C 0.999 175.566 174.600 -0.055 0.000 1.257 5 S CA -0.480 57.627 58.200 -0.154 0.000 1.050 5 S CB -0.016 63.104 63.200 -0.132 0.000 0.937 5 S HN 0.620 nan 8.310 nan 0.000 0.490 6 I N 2.500 123.026 120.570 -0.074 0.000 4.018 6 I HA 0.481 4.642 4.170 -0.015 0.000 0.337 6 I C 0.168 176.205 176.117 -0.134 0.000 1.327 6 I CA -0.543 60.711 61.300 -0.076 0.000 1.100 6 I CB 0.241 38.213 38.000 -0.046 0.000 1.025 6 I HN 0.554 nan 8.210 nan 0.000 0.396 7 C N 1.331 120.546 119.300 -0.143 0.000 3.247 7 C HA 0.575 5.026 4.460 -0.015 0.000 0.375 7 C C -1.999 172.884 174.990 -0.177 0.000 1.102 7 C CA -0.132 58.796 59.018 -0.150 0.000 1.227 7 C CB 1.549 29.167 27.740 -0.204 0.000 1.586 7 C HN 0.507 nan 8.230 nan 0.000 0.544 8 Q N 3.018 122.714 119.800 -0.174 0.000 2.290 8 Q HA 0.806 5.137 4.340 -0.015 0.000 0.269 8 Q C -0.496 175.452 176.000 -0.088 0.000 1.016 8 Q CA 0.077 55.689 55.803 -0.318 0.000 0.754 8 Q CB 1.978 30.495 28.738 -0.369 0.000 1.247 8 Q HN 1.148 nan 8.270 nan 0.000 0.451 9 A N 2.016 124.844 122.820 0.013 0.000 2.515 9 A HA 0.854 5.165 4.320 -0.015 0.000 0.296 9 A C -1.314 176.322 177.584 0.086 0.000 1.094 9 A CA -0.860 51.253 52.037 0.127 0.000 0.718 9 A CB 1.642 20.856 19.000 0.356 0.000 1.307 9 A HN 0.622 nan 8.150 nan 0.000 0.408 10 R N 0.744 121.306 120.500 0.103 0.000 2.255 10 R HA 0.699 5.030 4.340 -0.015 0.000 0.326 10 R C -0.604 175.779 176.300 0.138 0.000 0.986 10 R CA 0.254 56.400 56.100 0.078 0.000 0.847 10 R CB 0.990 31.284 30.300 -0.010 0.000 1.111 10 R HN 1.290 nan 8.270 nan 0.000 0.452 11 A N 2.832 125.717 122.820 0.109 0.000 2.612 11 A HA 0.669 4.980 4.320 -0.015 0.000 0.293 11 A C -1.596 175.944 177.584 -0.073 0.000 1.075 11 A CA -0.619 51.391 52.037 -0.044 0.000 0.680 11 A CB 1.598 20.136 19.000 -0.770 0.000 1.279 11 A HN 0.797 nan 8.150 nan 0.000 0.411 12 A N 0.954 123.588 122.820 -0.311 0.000 2.269 12 A HA 0.587 4.898 4.320 -0.015 0.000 0.302 12 A C -0.149 177.252 177.584 -0.304 0.000 1.266 12 A CA -0.307 51.452 52.037 -0.463 0.000 0.894 12 A CB -0.132 18.424 19.000 -0.739 0.000 1.147 12 A HN 1.350 nan 8.150 nan 0.000 0.537 13 V N 4.865 124.661 119.914 -0.198 0.000 2.530 13 V HA 0.360 4.471 4.120 -0.015 0.000 0.282 13 V C 0.245 176.306 176.094 -0.054 0.000 1.048 13 V CA 0.014 62.238 62.300 -0.128 0.000 0.997 13 V CB 0.719 32.521 31.823 -0.035 0.000 0.987 13 V HN 0.884 nan 8.190 nan 0.000 0.477 14 M N 5.229 124.826 119.600 -0.005 0.000 2.690 14 M HA 0.723 5.194 4.480 -0.015 0.000 0.302 14 M C -0.719 175.754 176.300 0.289 0.000 1.234 14 M CA -0.756 54.640 55.300 0.159 0.000 0.853 14 M CB 2.013 34.757 32.600 0.241 0.000 1.748 14 M HN 0.488 nan 8.290 nan 0.000 0.469 15 V N -0.808 119.296 119.914 0.317 0.000 2.876 15 V HA 0.584 4.695 4.120 -0.015 0.000 0.312 15 V C -1.521 174.611 176.094 0.065 0.000 1.085 15 V CA -0.863 61.525 62.300 0.146 0.000 0.945 15 V CB 2.051 33.847 31.823 -0.044 0.000 1.017 15 V HN 0.794 nan 8.190 nan 0.000 0.428 16 Y N 2.334 122.344 120.300 -0.483 0.000 2.336 16 Y HA 0.492 5.033 4.550 -0.014 0.000 0.335 16 Y C 0.307 175.921 175.900 -0.477 0.000 1.046 16 Y CA -0.334 57.247 58.100 -0.865 0.000 1.198 16 Y CB 1.185 38.887 38.460 -1.263 0.000 1.182 16 Y HN 0.937 nan 8.280 nan 0.000 0.502 17 D N 5.592 125.460 120.400 -0.887 0.000 2.441 17 D HA 0.013 4.644 4.640 -0.015 0.000 0.221 17 D C 0.742 176.539 176.300 -0.839 0.000 1.156 17 D CA 0.139 53.761 54.000 -0.631 0.000 0.896 17 D CB 0.401 40.934 40.800 -0.446 0.000 1.028 17 D HN 0.787 nan 8.370 nan 0.000 0.509 18 D N 3.232 123.319 120.400 -0.522 0.000 2.116 18 D HA -0.228 4.403 4.640 -0.015 0.000 0.193 18 D C 1.545 177.690 176.300 -0.258 0.000 0.998 18 D CA 1.358 55.170 54.000 -0.312 0.000 0.836 18 D CB 0.373 41.099 40.800 -0.124 0.000 0.951 18 D HN 0.535 nan 8.370 nan 0.000 0.449 19 A N 0.919 123.606 122.820 -0.221 0.000 1.858 19 A HA -0.159 4.152 4.320 -0.015 0.000 0.216 19 A C 1.954 179.435 177.584 -0.172 0.000 1.190 19 A CA 1.386 53.328 52.037 -0.158 0.000 0.617 19 A CB -0.488 18.436 19.000 -0.127 0.000 0.827 19 A HN 0.251 nan 8.150 nan 0.000 0.443 20 N N -0.128 118.439 118.700 -0.222 0.000 2.461 20 N HA -0.022 4.709 4.740 -0.015 0.000 0.188 20 N C -0.465 174.904 175.510 -0.236 0.000 1.134 20 N CA 0.414 53.347 53.050 -0.195 0.000 0.878 20 N CB 0.092 38.472 38.487 -0.178 0.000 0.972 20 N HN 0.213 nan 8.380 nan 0.000 0.456 21 K N 0.597 120.782 120.400 -0.358 0.000 3.156 21 K HA -0.184 4.127 4.320 -0.015 0.000 0.266 21 K C -0.525 175.875 176.600 -0.332 0.000 0.966 21 K CA 0.938 57.019 56.287 -0.343 0.000 0.719 21 K CB -1.568 30.893 32.500 -0.065 0.000 1.333 21 K HN 0.444 nan 8.250 nan 0.000 0.468 22 K N -0.838 119.209 120.400 -0.588 0.000 2.477 22 K HA 0.449 4.760 4.320 -0.015 0.000 0.255 22 K C -0.533 175.828 176.600 -0.398 0.000 0.952 22 K CA -0.818 55.294 56.287 -0.292 0.000 0.826 22 K CB 1.196 33.602 32.500 -0.157 0.000 1.331 22 K HN 0.000 nan 8.250 nan 0.000 0.437 23 W N 1.894 123.168 121.300 -0.045 0.000 2.376 23 W HA 0.416 5.067 4.660 -0.015 0.000 0.322 23 W C -0.134 176.353 176.519 -0.053 0.000 1.160 23 W CA -0.362 56.993 57.345 0.017 0.000 1.218 23 W CB 1.333 30.831 29.460 0.064 0.000 1.205 23 W HN 0.222 nan 8.180 nan 0.000 0.559 24 V N 0.842 120.862 119.914 0.177 0.000 2.962 24 V HA 0.648 4.759 4.120 -0.015 0.000 0.313 24 V C -2.770 173.375 176.094 0.085 0.000 1.099 24 V CA -3.627 58.716 62.300 0.072 0.000 0.971 24 V CB 1.686 33.500 31.823 -0.015 0.000 1.028 24 V HN 0.294 nan 8.190 nan 0.000 0.430 25 P HA 0.277 nan 4.420 nan 0.000 0.263 25 P C -0.020 177.294 177.300 0.024 0.000 1.195 25 P CA 0.585 63.693 63.100 0.012 0.000 0.762 25 P CB 0.468 32.158 31.700 -0.017 0.000 0.799 26 A N 3.976 126.817 122.820 0.034 0.000 2.511 26 A HA 0.430 4.741 4.320 -0.015 0.000 0.242 26 A C 1.607 179.216 177.584 0.040 0.000 1.069 26 A CA 0.633 52.702 52.037 0.053 0.000 0.763 26 A CB -1.128 17.919 19.000 0.080 0.000 1.001 26 A HN 0.861 nan 8.150 nan 0.000 0.498 27 G N 1.079 109.906 108.800 0.045 0.000 2.168 27 G HA2 0.097 4.048 3.960 -0.015 0.000 0.263 27 G HA3 0.097 4.048 3.960 -0.015 0.000 0.263 27 G C 1.703 176.617 174.900 0.023 0.000 0.977 27 G CA 1.064 46.187 45.100 0.039 0.000 0.659 27 G HN 2.789 nan 8.290 nan 0.000 0.533 28 G N -1.296 107.513 108.800 0.015 0.000 2.187 28 G HA2 -0.021 3.930 3.960 -0.015 0.000 0.261 28 G HA3 -0.021 3.930 3.960 -0.015 0.000 0.261 28 G C 0.418 175.320 174.900 0.003 0.000 1.000 28 G CA 1.346 46.449 45.100 0.005 0.000 0.718 28 G HN 2.098 nan 8.290 nan 0.000 0.519 29 S N 0.546 116.249 115.700 0.004 0.000 2.532 29 S HA 0.593 5.054 4.470 -0.015 0.000 0.318 29 S C 0.670 175.260 174.600 -0.017 0.000 1.083 29 S CA 0.278 58.478 58.200 0.001 0.000 1.131 29 S CB 0.428 63.636 63.200 0.013 0.000 0.973 29 S HN 0.398 nan 8.310 nan 0.000 0.468 30 T N 3.906 118.446 114.554 -0.024 0.000 2.930 30 T HA 0.576 4.917 4.350 -0.015 0.000 0.306 30 T C 0.621 175.286 174.700 -0.059 0.000 1.045 30 T CA 0.723 62.792 62.100 -0.051 0.000 1.134 30 T CB 0.583 69.427 68.868 -0.040 0.000 0.961 30 T HN 1.200 nan 8.240 nan 0.000 0.545 31 G N 1.552 110.274 108.800 -0.131 0.000 2.357 31 G HA2 0.138 4.089 3.960 -0.015 0.000 0.643 31 G HA3 0.138 4.089 3.960 -0.015 0.000 0.643 31 G C -1.109 173.667 174.900 -0.206 0.000 1.358 31 G CA -1.229 43.803 45.100 -0.114 0.000 0.986 31 G HN 0.501 nan 8.290 nan 0.000 0.620 32 F N 0.705 120.638 119.950 -0.029 0.000 2.410 32 F HA 0.672 5.190 4.527 -0.016 0.000 0.334 32 F C 1.203 176.975 175.800 -0.046 0.000 1.134 32 F CA 0.307 58.279 58.000 -0.046 0.000 1.227 32 F CB 1.838 40.812 39.000 -0.042 0.000 1.194 32 F HN 0.442 nan 8.300 nan 0.000 0.571 33 S N 0.607 116.387 115.700 0.132 0.000 2.599 33 S HA 0.603 5.064 4.470 -0.015 0.000 0.294 33 S C -1.046 173.598 174.600 0.074 0.000 1.094 33 S CA -0.835 57.405 58.200 0.066 0.000 0.931 33 S CB 1.913 65.133 63.200 0.034 0.000 1.093 33 S HN 0.434 nan 8.310 nan 0.000 0.488 34 R N 1.882 122.422 120.500 0.067 0.000 2.198 34 R HA 0.524 4.855 4.340 -0.015 0.000 0.339 34 R C -1.574 174.812 176.300 0.144 0.000 1.020 34 R CA -0.342 55.802 56.100 0.074 0.000 0.864 34 R CB -0.173 30.188 30.300 0.102 0.000 1.105 34 R HN 0.393 nan 8.270 nan 0.000 0.463 35 V N 5.898 125.863 119.914 0.084 0.000 2.398 35 V HA 0.381 4.492 4.120 -0.015 0.000 0.286 35 V C -0.356 175.844 176.094 0.177 0.000 1.026 35 V CA -0.766 61.638 62.300 0.173 0.000 0.868 35 V CB 1.147 33.003 31.823 0.056 0.000 0.982 35 V HN 0.792 nan 8.190 nan 0.000 0.443 36 H N 3.402 122.562 119.070 0.150 0.000 2.616 36 H HA 0.674 5.221 4.556 -0.016 0.000 0.353 36 H C -0.521 174.803 175.328 -0.005 0.000 1.170 36 H CA -0.741 55.285 56.048 -0.036 0.000 1.212 36 H CB 1.790 31.286 29.762 -0.443 0.000 1.653 36 H HN 0.512 nan 8.280 nan 0.000 0.537 37 I N 2.643 123.197 120.570 -0.028 0.000 2.355 37 I HA 0.184 4.345 4.170 -0.015 0.000 0.288 37 I C -0.918 175.171 176.117 -0.047 0.000 0.999 37 I CA -0.520 60.766 61.300 -0.024 0.000 1.163 37 I CB 0.634 38.510 38.000 -0.208 0.000 1.316 37 I HN 0.427 nan 8.210 nan 0.000 0.454 38 Y N 4.614 125.014 120.300 0.167 0.000 2.342 38 Y HA 0.320 4.861 4.550 -0.015 0.000 0.334 38 Y C 0.187 176.165 175.900 0.132 0.000 1.067 38 Y CA -0.411 57.767 58.100 0.130 0.000 1.128 38 Y CB 1.149 39.649 38.460 0.066 0.000 1.200 38 Y HN 0.463 nan 8.280 nan 0.000 0.464 39 H N 3.516 122.628 119.070 0.071 0.000 2.551 39 H HA 0.166 4.713 4.556 -0.015 0.000 0.321 39 H C -0.923 174.295 175.328 -0.182 0.000 1.028 39 H CA -0.812 55.049 56.048 -0.311 0.000 1.215 39 H CB 0.616 30.198 29.762 -0.301 0.000 1.414 39 H HN 0.684 nan 8.280 nan 0.000 0.480 40 H N 5.657 124.607 119.070 -0.201 0.000 3.008 40 H HA -0.005 4.541 4.556 -0.016 0.000 0.268 40 H C 1.216 176.300 175.328 -0.406 0.000 1.323 40 H CA 0.599 56.512 56.048 -0.224 0.000 1.401 40 H CB 0.538 30.225 29.762 -0.126 0.000 1.556 40 H HN 0.961 nan 8.280 nan 0.000 0.502 41 T N 0.645 114.969 114.554 -0.383 0.000 2.620 41 T HA -0.219 4.122 4.350 -0.015 0.000 0.267 41 T C 2.254 176.894 174.700 -0.101 0.000 1.044 41 T CA 1.546 63.400 62.100 -0.410 0.000 1.161 41 T CB -0.798 67.900 68.868 -0.282 0.000 0.862 41 T HN 0.554 nan 8.240 nan 0.000 0.438 42 G N 1.288 110.154 108.800 0.109 0.000 2.440 42 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.218 42 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.218 42 G C 1.657 176.546 174.900 -0.020 0.000 1.154 42 G CA 1.052 46.201 45.100 0.082 0.000 0.767 42 G HN 0.617 nan 8.290 nan 0.000 0.552 43 N N -0.124 118.500 118.700 -0.126 0.000 2.392 43 N HA -0.041 4.690 4.740 -0.015 0.000 0.177 43 N C 0.851 176.308 175.510 -0.088 0.000 1.066 43 N CA 0.463 53.378 53.050 -0.226 0.000 0.895 43 N CB -0.072 38.104 38.487 -0.519 0.000 0.988 43 N HN 0.186 nan 8.380 nan 0.000 0.457 44 N N -0.189 118.489 118.700 -0.035 0.000 2.740 44 N HA -0.176 4.555 4.740 -0.015 0.000 0.248 44 N C -1.418 174.115 175.510 0.037 0.000 1.062 44 N CA 1.170 54.269 53.050 0.080 0.000 0.704 44 N CB -1.426 37.127 38.487 0.111 0.000 0.968 44 N HN 0.403 nan 8.380 nan 0.000 0.547 45 T N -3.032 111.492 114.554 -0.050 0.000 2.930 45 T HA 0.797 5.138 4.350 -0.015 0.000 0.290 45 T C -0.238 174.362 174.700 -0.167 0.000 1.052 45 T CA -0.750 61.347 62.100 -0.005 0.000 1.017 45 T CB 1.474 70.351 68.868 0.014 0.000 1.137 45 T HN 0.072 nan 8.240 nan 0.000 0.511 46 F N 0.098 120.101 119.950 0.088 0.000 2.603 46 F HA 0.809 5.326 4.527 -0.017 0.000 0.317 46 F C 0.340 176.173 175.800 0.054 0.000 1.066 46 F CA -1.039 57.005 58.000 0.073 0.000 0.941 46 F CB 2.345 41.318 39.000 -0.045 0.000 1.291 46 F HN 0.906 nan 8.300 nan 0.000 0.472 47 R N -0.249 120.416 120.500 0.275 0.000 2.680 47 R HA 0.833 5.164 4.340 -0.015 0.000 0.269 47 R C -2.490 173.935 176.300 0.208 0.000 1.026 47 R CA -1.013 55.201 56.100 0.189 0.000 0.889 47 R CB 1.556 31.957 30.300 0.169 0.000 1.241 47 R HN 0.368 nan 8.270 nan 0.000 0.463 48 V N 2.077 122.087 119.914 0.161 0.000 2.394 48 V HA 0.485 4.596 4.120 -0.015 0.000 0.282 48 V C -0.458 175.799 176.094 0.273 0.000 1.031 48 V CA -0.611 61.824 62.300 0.225 0.000 0.881 48 V CB 1.519 33.464 31.823 0.204 0.000 0.982 48 V HN 0.541 nan 8.190 nan 0.000 0.451 49 V N 3.599 123.719 119.914 0.343 0.000 2.638 49 V HA 0.871 4.982 4.120 -0.015 0.000 0.306 49 V C 0.369 176.650 176.094 0.312 0.000 1.052 49 V CA -0.301 62.188 62.300 0.316 0.000 0.885 49 V CB 1.996 34.043 31.823 0.373 0.000 0.999 49 V HN 0.984 nan 8.190 nan 0.000 0.424 50 G N 3.764 112.700 108.800 0.228 0.000 2.617 50 G HA2 0.771 4.722 3.960 -0.015 0.000 0.306 50 G HA3 0.771 4.722 3.960 -0.015 0.000 0.306 50 G C -1.177 173.809 174.900 0.144 0.000 1.360 50 G CA -0.767 44.448 45.100 0.192 0.000 0.983 50 G HN 0.568 nan 8.290 nan 0.000 0.496 51 R N 1.340 121.917 120.500 0.128 0.000 2.621 51 R HA 0.345 4.676 4.340 -0.015 0.000 0.292 51 R C -0.438 175.873 176.300 0.019 0.000 0.969 51 R CA -1.059 55.089 56.100 0.079 0.000 0.887 51 R CB 2.171 32.526 30.300 0.092 0.000 1.180 51 R HN 0.297 nan 8.270 nan 0.000 0.450 52 K N 2.768 123.172 120.400 0.006 0.000 2.489 52 K HA -0.020 4.291 4.320 -0.015 0.000 0.278 52 K C 1.230 177.762 176.600 -0.114 0.000 1.000 52 K CA 0.389 56.667 56.287 -0.016 0.000 1.012 52 K CB 0.531 33.038 32.500 0.011 0.000 0.903 52 K HN 0.613 nan 8.250 nan 0.000 0.485 53 I N 1.930 122.460 120.570 -0.067 0.000 2.286 53 I HA -0.334 3.827 4.170 -0.015 0.000 0.248 53 I C 2.368 178.408 176.117 -0.128 0.000 1.115 53 I CA 1.417 62.644 61.300 -0.122 0.000 1.392 53 I CB -0.010 37.986 38.000 -0.007 0.000 1.065 53 I HN 0.590 nan 8.210 nan 0.000 0.418 54 Q N 0.433 120.220 119.800 -0.021 0.000 2.008 54 Q HA -0.191 4.140 4.340 -0.015 0.000 0.196 54 Q C 1.207 177.280 176.000 0.121 0.000 0.973 54 Q CA 1.689 57.521 55.803 0.047 0.000 0.826 54 Q CB 0.016 28.787 28.738 0.056 0.000 0.894 54 Q HN 0.566 nan 8.270 nan 0.000 0.439 55 D N -2.445 118.022 120.400 0.112 0.000 2.395 55 D HA -0.001 4.630 4.640 -0.015 0.000 0.213 55 D C -0.472 175.989 176.300 0.267 0.000 1.110 55 D CA -0.115 53.995 54.000 0.184 0.000 0.835 55 D CB -0.049 40.813 40.800 0.104 0.000 0.965 55 D HN 0.223 nan 8.370 nan 0.000 0.505 56 H N -1.237 117.865 119.070 0.053 0.000 3.141 56 H HA -0.226 4.321 4.556 -0.015 0.000 0.260 56 H C 0.013 175.373 175.328 0.053 0.000 1.132 56 H CA 1.050 57.132 56.048 0.057 0.000 1.171 56 H CB -2.357 27.435 29.762 0.050 0.000 1.274 56 H HN 0.470 nan 8.280 nan 0.000 0.329 57 Q N 1.059 120.932 119.800 0.122 0.000 2.330 57 Q HA 0.332 4.663 4.340 -0.015 0.000 0.279 57 Q C -0.292 175.756 176.000 0.081 0.000 1.024 57 Q CA -0.188 55.669 55.803 0.090 0.000 0.900 57 Q CB 0.780 29.557 28.738 0.066 0.000 1.221 57 Q HN 0.252 nan 8.270 nan 0.000 0.396 58 V N 6.026 125.987 119.914 0.080 0.000 2.521 58 V HA 0.035 4.146 4.120 -0.015 0.000 0.286 58 V C 0.962 177.103 176.094 0.078 0.000 1.034 58 V CA 0.421 62.770 62.300 0.082 0.000 1.045 58 V CB 0.752 32.620 31.823 0.076 0.000 0.974 58 V HN 0.876 nan 8.190 nan 0.000 0.480 59 V N 2.993 122.958 119.914 0.085 0.000 3.570 59 V HA 0.525 4.636 4.120 -0.015 0.000 0.257 59 V C 0.426 176.586 176.094 0.111 0.000 1.272 59 V CA 0.412 62.762 62.300 0.082 0.000 1.079 59 V CB 0.255 32.115 31.823 0.061 0.000 0.829 59 V HN 0.615 nan 8.190 nan 0.000 0.454 60 I N 1.196 121.842 120.570 0.127 0.000 2.752 60 I HA 0.672 4.833 4.170 -0.015 0.000 0.295 60 I C -1.792 174.415 176.117 0.149 0.000 1.219 60 I CA -0.597 60.795 61.300 0.154 0.000 1.030 60 I CB 2.336 40.443 38.000 0.179 0.000 1.259 60 I HN 0.207 nan 8.210 nan 0.000 0.423 61 N N 6.467 125.247 118.700 0.135 0.000 2.824 61 N HA 0.322 5.053 4.740 -0.015 0.000 0.224 61 N C -1.588 173.986 175.510 0.106 0.000 1.418 61 N CA -0.468 52.655 53.050 0.122 0.000 0.743 61 N CB 0.814 39.359 38.487 0.097 0.000 1.395 61 N HN 0.707 nan 8.380 nan 0.000 0.548 62 C N 0.850 120.208 119.300 0.097 0.000 2.507 62 C HA 0.994 5.445 4.460 -0.015 0.000 0.319 62 C C 1.027 176.066 174.990 0.081 0.000 1.208 62 C CA -1.019 58.038 59.018 0.066 0.000 1.619 62 C CB 0.337 28.038 27.740 -0.065 0.000 2.230 62 C HN 0.700 nan 8.230 nan 0.000 0.492 63 A N 2.717 125.590 122.820 0.087 0.000 2.406 63 A HA 0.645 4.956 4.320 -0.015 0.000 0.243 63 A C -0.198 177.418 177.584 0.054 0.000 1.082 63 A CA -0.336 51.752 52.037 0.086 0.000 0.786 63 A CB 0.031 19.084 19.000 0.088 0.000 1.029 63 A HN 0.935 nan 8.150 nan 0.000 0.495 64 I N 3.207 123.804 120.570 0.045 0.000 2.405 64 I HA 0.271 4.432 4.170 -0.015 0.000 0.280 64 I C -2.010 174.119 176.117 0.021 0.000 1.027 64 I CA -1.754 59.525 61.300 -0.034 0.000 1.161 64 I CB 1.624 39.560 38.000 -0.106 0.000 1.300 64 I HN 0.531 nan 8.210 nan 0.000 0.463 65 P HA 0.154 nan 4.420 nan 0.000 0.276 65 P C -0.692 176.618 177.300 0.016 0.000 1.244 65 P CA -0.704 62.423 63.100 0.044 0.000 0.801 65 P CB 1.229 32.968 31.700 0.066 0.000 1.006 66 K N 0.311 120.723 120.400 0.021 0.000 2.436 66 K HA 0.240 4.551 4.320 -0.015 0.000 0.275 66 K C 1.139 177.742 176.600 0.005 0.000 0.999 66 K CA 0.997 57.284 56.287 0.001 0.000 0.980 66 K CB -0.590 31.916 32.500 0.011 0.000 0.919 66 K HN 0.794 nan 8.250 nan 0.000 0.484 67 G N 2.806 111.600 108.800 -0.010 0.000 2.179 67 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.260 67 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.260 67 G C 0.047 174.962 174.900 0.025 0.000 0.977 67 G CA 0.097 45.201 45.100 0.007 0.000 0.641 67 G HN 0.567 nan 8.290 nan 0.000 0.533 68 L N 0.951 122.187 121.223 0.021 0.000 2.578 68 L HA 0.327 4.658 4.340 -0.015 0.000 0.279 68 L C 0.590 177.510 176.870 0.083 0.000 1.227 68 L CA 1.076 55.951 54.840 0.060 0.000 0.900 68 L CB 0.518 42.585 42.059 0.013 0.000 1.144 68 L HN 0.343 nan 8.230 nan 0.000 0.496 69 K N 5.583 126.067 120.400 0.139 0.000 2.268 69 K HA 0.134 4.445 4.320 -0.015 0.000 0.276 69 K C -1.248 175.494 176.600 0.235 0.000 1.080 69 K CA -0.509 55.867 56.287 0.147 0.000 0.910 69 K CB 0.468 33.039 32.500 0.118 0.000 1.163 69 K HN 0.514 nan 8.250 nan 0.000 0.465 70 Y N 4.657 125.001 120.300 0.074 0.000 2.367 70 Y HA 0.191 4.733 4.550 -0.014 0.000 0.342 70 Y C -0.507 175.438 175.900 0.076 0.000 0.979 70 Y CA -0.649 57.517 58.100 0.110 0.000 1.161 70 Y CB 0.629 39.103 38.460 0.024 0.000 1.155 70 Y HN 0.563 nan 8.280 nan 0.000 0.503 71 N N 5.824 124.395 118.700 -0.216 0.000 2.425 71 N HA 0.135 4.866 4.740 -0.015 0.000 0.268 71 N C -1.199 174.091 175.510 -0.367 0.000 0.991 71 N CA -0.361 52.576 53.050 -0.188 0.000 0.931 71 N CB 0.965 39.429 38.487 -0.038 0.000 1.130 71 N HN 0.800 nan 8.380 nan 0.000 0.493 72 Q N 3.072 122.686 119.800 -0.310 0.000 2.963 72 Q HA 0.219 4.550 4.340 -0.015 0.000 0.262 72 Q C 1.119 177.100 176.000 -0.031 0.000 1.318 72 Q CA -0.498 55.083 55.803 -0.371 0.000 1.089 72 Q CB 0.767 29.233 28.738 -0.454 0.000 1.424 72 Q HN 0.707 nan 8.270 nan 0.000 0.560 73 A N 1.688 124.552 122.820 0.073 0.000 1.896 73 A HA -0.202 4.109 4.320 -0.015 0.000 0.220 73 A C 1.407 179.081 177.584 0.150 0.000 1.206 73 A CA 2.323 54.447 52.037 0.145 0.000 0.647 73 A CB -0.302 18.862 19.000 0.272 0.000 0.828 73 A HN 0.623 nan 8.150 nan 0.000 0.455 74 T N -6.041 108.649 114.554 0.227 0.000 2.716 74 T HA 0.487 4.828 4.350 -0.015 0.000 0.286 74 T C 0.397 175.232 174.700 0.224 0.000 1.052 74 T CA -0.052 62.157 62.100 0.181 0.000 1.024 74 T CB 1.147 70.108 68.868 0.155 0.000 1.349 74 T HN 0.187 nan 8.240 nan 0.000 0.525 75 Q N 0.117 120.011 119.800 0.156 0.000 2.364 75 Q HA 0.028 4.359 4.340 -0.015 0.000 0.207 75 Q C 1.490 177.560 176.000 0.116 0.000 0.970 75 Q CA 1.637 57.524 55.803 0.140 0.000 0.888 75 Q CB -0.111 28.675 28.738 0.079 0.000 0.951 75 Q HN 0.911 nan 8.270 nan 0.000 0.469 76 T N -3.754 110.888 114.554 0.148 0.000 3.043 76 T HA 0.214 4.555 4.350 -0.015 0.000 0.272 76 T C -0.317 174.551 174.700 0.280 0.000 0.990 76 T CA -0.408 61.790 62.100 0.164 0.000 0.897 76 T CB 0.206 69.170 68.868 0.160 0.000 1.111 76 T HN 0.044 nan 8.240 nan 0.000 0.529 77 F N 2.530 122.545 119.950 0.108 0.000 2.499 77 F HA 0.554 5.073 4.527 -0.014 0.000 0.333 77 F C -0.588 175.356 175.800 0.240 0.000 1.138 77 F CA -0.997 57.032 58.000 0.050 0.000 0.945 77 F CB 1.212 40.151 39.000 -0.102 0.000 1.181 77 F HN 0.143 nan 8.300 nan 0.000 0.435 78 H N 4.229 123.021 119.070 -0.464 0.000 2.621 78 H HA 0.585 5.132 4.556 -0.015 0.000 0.360 78 H C -1.025 173.927 175.328 -0.627 0.000 1.163 78 H CA -1.039 54.785 56.048 -0.372 0.000 1.194 78 H CB 2.335 32.069 29.762 -0.048 0.000 1.649 78 H HN 0.621 nan 8.280 nan 0.000 0.532 79 Q N 1.346 120.990 119.800 -0.260 0.000 2.511 79 Q HA 0.448 4.779 4.340 -0.015 0.000 0.289 79 Q C -1.739 174.372 176.000 0.184 0.000 1.021 79 Q CA -1.194 54.543 55.803 -0.109 0.000 0.785 79 Q CB 2.765 31.497 28.738 -0.010 0.000 1.472 79 Q HN 0.756 nan 8.270 nan 0.000 0.411 80 W N -0.164 121.217 121.300 0.135 0.000 2.959 80 W HA 0.754 5.407 4.660 -0.011 0.000 0.358 80 W C -1.861 174.836 176.519 0.297 0.000 1.228 80 W CA -0.934 56.529 57.345 0.197 0.000 1.183 80 W CB 0.945 30.567 29.460 0.270 0.000 1.467 80 W HN 1.043 nan 8.180 nan 0.000 0.578 81 R N 0.690 121.456 120.500 0.442 0.000 2.781 81 R HA 0.779 5.109 4.340 -0.015 0.000 0.269 81 R C -1.493 175.050 176.300 0.405 0.000 1.025 81 R CA -0.824 55.461 56.100 0.308 0.000 0.914 81 R CB 2.109 32.487 30.300 0.131 0.000 1.236 81 R HN 0.578 nan 8.270 nan 0.000 0.465 82 D N -0.324 120.270 120.400 0.324 0.000 2.714 82 D HA 0.394 5.025 4.640 -0.015 0.000 0.278 82 D C 0.519 176.914 176.300 0.159 0.000 1.102 82 D CA -0.566 53.602 54.000 0.280 0.000 1.108 82 D CB 0.723 41.739 40.800 0.359 0.000 1.444 82 D HN 0.507 nan 8.370 nan 0.000 0.568 83 A N -0.755 122.143 122.820 0.130 0.000 2.070 83 A HA -0.141 4.170 4.320 -0.015 0.000 0.220 83 A C 2.057 179.674 177.584 0.055 0.000 1.159 83 A CA 1.760 53.846 52.037 0.082 0.000 0.656 83 A CB -0.697 18.347 19.000 0.074 0.000 0.800 83 A HN 0.523 nan 8.150 nan 0.000 0.453 84 R N -1.005 119.533 120.500 0.062 0.000 2.146 84 R HA 0.075 4.406 4.340 -0.015 0.000 0.206 84 R C 0.467 176.737 176.300 -0.049 0.000 1.049 84 R CA 0.940 57.052 56.100 0.019 0.000 1.029 84 R CB 0.098 30.424 30.300 0.044 0.000 0.949 84 R HN 0.762 nan 8.270 nan 0.000 0.471 85 Q N -0.885 118.852 119.800 -0.106 0.000 2.685 85 Q HA 0.304 4.635 4.340 -0.015 0.000 0.301 85 Q C -1.553 174.215 176.000 -0.387 0.000 0.924 85 Q CA -0.966 54.674 55.803 -0.272 0.000 0.755 85 Q CB 1.974 30.471 28.738 -0.401 0.000 1.470 85 Q HN -0.080 nan 8.270 nan 0.000 0.434 86 V N 1.657 121.329 119.914 -0.402 0.000 2.398 86 V HA 0.419 4.530 4.120 -0.015 0.000 0.286 86 V C -1.246 174.597 176.094 -0.419 0.000 1.026 86 V CA -0.522 61.590 62.300 -0.312 0.000 0.868 86 V CB 0.567 32.277 31.823 -0.188 0.000 0.982 86 V HN 0.605 nan 8.190 nan 0.000 0.443 87 Y N 2.202 122.297 120.300 -0.342 0.000 2.387 87 Y HA 0.784 5.325 4.550 -0.015 0.000 0.330 87 Y C 0.790 176.404 175.900 -0.477 0.000 1.133 87 Y CA -0.505 57.281 58.100 -0.524 0.000 1.152 87 Y CB 1.983 39.684 38.460 -1.265 0.000 1.215 87 Y HN 0.716 nan 8.280 nan 0.000 0.466 88 G N 2.081 110.764 108.800 -0.194 0.000 2.620 88 G HA2 0.685 4.636 3.960 -0.015 0.000 0.301 88 G HA3 0.685 4.636 3.960 -0.015 0.000 0.301 88 G C -2.016 172.498 174.900 -0.643 0.000 1.347 88 G CA -0.885 43.842 45.100 -0.622 0.000 0.971 88 G HN 0.532 nan 8.290 nan 0.000 0.488 89 L N 2.079 122.745 121.223 -0.928 0.000 2.343 89 L HA 0.415 4.746 4.340 -0.015 0.000 0.278 89 L C -0.487 175.842 176.870 -0.901 0.000 0.996 89 L CA -0.999 53.339 54.840 -0.838 0.000 0.831 89 L CB 2.105 43.587 42.059 -0.962 0.000 1.232 89 L HN 0.445 nan 8.230 nan 0.000 0.413 90 N N 4.020 122.419 118.700 -0.502 0.000 2.589 90 N HA 0.266 4.997 4.740 -0.015 0.000 0.232 90 N C -0.745 174.670 175.510 -0.158 0.000 1.015 90 N CA -0.410 52.565 53.050 -0.124 0.000 0.931 90 N CB 0.469 38.959 38.487 0.005 0.000 1.150 90 N HN 0.235 nan 8.380 nan 0.000 0.512 91 F N 0.462 120.391 119.950 -0.034 0.000 2.506 91 F HA 0.174 4.692 4.527 -0.014 0.000 0.351 91 F C 2.076 177.961 175.800 0.142 0.000 1.136 91 F CA -0.058 57.951 58.000 0.015 0.000 1.298 91 F CB 0.662 39.594 39.000 -0.114 0.000 1.145 91 F HN 0.459 nan 8.300 nan 0.000 0.593 92 G N 0.632 109.607 108.800 0.291 0.000 2.471 92 G HA2 0.107 4.058 3.960 -0.015 0.000 0.219 92 G HA3 0.107 4.058 3.960 -0.015 0.000 0.219 92 G C 0.082 174.988 174.900 0.010 0.000 1.125 92 G CA 0.884 45.980 45.100 -0.006 0.000 0.775 92 G HN 0.703 nan 8.290 nan 0.000 0.548 93 S N -2.522 113.225 115.700 0.079 0.000 2.587 93 S HA 0.409 4.870 4.470 -0.015 0.000 0.269 93 S C 0.328 174.941 174.600 0.021 0.000 1.154 93 S CA -0.672 57.548 58.200 0.032 0.000 0.824 93 S CB 1.491 64.684 63.200 -0.011 0.000 1.118 93 S HN 0.015 nan 8.310 nan 0.000 0.462 94 K N 0.743 121.141 120.400 -0.003 0.000 2.148 94 K HA -0.074 4.237 4.320 -0.015 0.000 0.204 94 K C 1.928 178.484 176.600 -0.073 0.000 1.050 94 K CA 1.505 57.773 56.287 -0.033 0.000 0.942 94 K CB -0.176 32.319 32.500 -0.008 0.000 0.724 94 K HN 0.768 nan 8.250 nan 0.000 0.446 95 E N 1.441 121.611 120.200 -0.051 0.000 2.077 95 E HA -0.221 4.120 4.350 -0.015 0.000 0.193 95 E C 1.327 177.878 176.600 -0.081 0.000 0.989 95 E CA 1.227 57.594 56.400 -0.055 0.000 0.800 95 E CB 0.115 29.794 29.700 -0.035 0.000 0.746 95 E HN 0.238 nan 8.360 nan 0.000 0.452 96 D N 0.174 120.532 120.400 -0.070 0.000 2.117 96 D HA -0.154 4.477 4.640 -0.015 0.000 0.197 96 D C 1.880 177.970 176.300 -0.350 0.000 0.987 96 D CA 1.285 55.258 54.000 -0.046 0.000 0.829 96 D CB -0.038 40.843 40.800 0.134 0.000 0.961 96 D HN 0.293 nan 8.370 nan 0.000 0.460 97 A N 1.654 124.049 122.820 -0.708 0.000 1.877 97 A HA -0.196 4.115 4.320 -0.015 0.000 0.216 97 A C 1.985 179.261 177.584 -0.514 0.000 1.186 97 A CA 1.317 52.494 52.037 -1.433 0.000 0.620 97 A CB -0.428 17.955 19.000 -1.029 0.000 0.822 97 A HN 0.137 nan 8.150 nan 0.000 0.443 98 N N 0.357 118.924 118.700 -0.220 0.000 2.120 98 N HA -0.151 4.580 4.740 -0.015 0.000 0.188 98 N C 1.922 177.402 175.510 -0.050 0.000 1.024 98 N CA 2.066 55.078 53.050 -0.062 0.000 0.852 98 N CB -0.774 37.687 38.487 -0.044 0.000 1.003 98 N HN 0.539 nan 8.380 nan 0.000 0.424 99 V N -1.214 118.660 119.914 -0.067 0.000 2.427 99 V HA -0.101 4.010 4.120 -0.015 0.000 0.248 99 V C 2.047 178.122 176.094 -0.032 0.000 1.051 99 V CA 1.208 63.480 62.300 -0.047 0.000 1.048 99 V CB -1.146 30.655 31.823 -0.035 0.000 0.666 99 V HN 0.047 nan 8.190 nan 0.000 0.456 100 F N 2.071 121.936 119.950 -0.141 0.000 2.146 100 F HA 0.091 4.612 4.527 -0.011 0.000 0.298 100 F C 2.500 178.244 175.800 -0.094 0.000 1.096 100 F CA 1.684 59.644 58.000 -0.067 0.000 1.275 100 F CB -0.580 38.475 39.000 0.091 0.000 1.008 100 F HN 0.213 nan 8.300 nan 0.000 0.480 101 A N -0.611 122.296 122.820 0.144 0.000 1.908 101 A HA -0.195 4.116 4.320 -0.015 0.000 0.218 101 A C 2.362 179.849 177.584 -0.163 0.000 1.181 101 A CA 2.123 54.190 52.037 0.050 0.000 0.627 101 A CB -1.301 17.830 19.000 0.218 0.000 0.818 101 A HN 0.417 nan 8.150 nan 0.000 0.445 102 S N -0.316 115.314 115.700 -0.118 0.000 2.370 102 S HA -0.081 4.380 4.470 -0.015 0.000 0.226 102 S C 2.298 176.783 174.600 -0.192 0.000 1.033 102 S CA 1.303 59.425 58.200 -0.129 0.000 1.011 102 S CB -0.468 62.678 63.200 -0.091 0.000 0.852 102 S HN 0.813 nan 8.310 nan 0.000 0.457 103 A N 1.056 123.708 122.820 -0.279 0.000 1.898 103 A HA -0.078 4.233 4.320 -0.015 0.000 0.216 103 A C 2.091 179.414 177.584 -0.435 0.000 1.181 103 A CA 1.794 53.626 52.037 -0.342 0.000 0.620 103 A CB -0.589 18.160 19.000 -0.418 0.000 0.819 103 A HN 0.462 nan 8.150 nan 0.000 0.442 104 M N -0.830 118.402 119.600 -0.614 0.000 2.117 104 M HA -0.097 4.374 4.480 -0.015 0.000 0.262 104 M C 1.842 177.841 176.300 -0.501 0.000 1.065 104 M CA 1.757 56.642 55.300 -0.692 0.000 1.114 104 M CB -0.492 31.507 32.600 -1.002 0.000 1.361 104 M HN 0.289 nan 8.290 nan 0.000 0.408 105 M N -1.108 118.271 119.600 -0.368 0.000 2.213 105 M HA -0.185 4.286 4.480 -0.015 0.000 0.263 105 M C 2.369 178.522 176.300 -0.244 0.000 1.062 105 M CA 1.562 56.708 55.300 -0.257 0.000 1.105 105 M CB -1.883 30.617 32.600 -0.166 0.000 1.385 105 M HN 0.478 nan 8.290 nan 0.000 0.417 106 H N 0.362 119.241 119.070 -0.318 0.000 2.357 106 H HA 0.017 4.568 4.556 -0.009 0.000 0.301 106 H C 1.815 176.888 175.328 -0.426 0.000 1.082 106 H CA 1.828 57.704 56.048 -0.287 0.000 1.342 106 H CB 0.258 29.883 29.762 -0.229 0.000 1.389 106 H HN 0.284 nan 8.280 nan 0.000 0.511 107 A N 1.339 123.855 122.820 -0.507 0.000 1.902 107 A HA -0.083 4.228 4.320 -0.015 0.000 0.217 107 A C 2.833 179.880 177.584 -0.894 0.000 1.181 107 A CA 1.150 52.471 52.037 -1.194 0.000 0.623 107 A CB -0.862 17.304 19.000 -1.390 0.000 0.818 107 A HN 0.421 nan 8.150 nan 0.000 0.443 108 L N -0.766 120.120 121.223 -0.561 0.000 2.131 108 L HA -0.186 4.145 4.340 -0.015 0.000 0.210 108 L C 2.607 179.305 176.870 -0.286 0.000 1.092 108 L CA 1.673 56.295 54.840 -0.365 0.000 0.759 108 L CB -0.454 41.444 42.059 -0.268 0.000 0.903 108 L HN 0.628 nan 8.230 nan 0.000 0.435 109 E N 0.161 120.172 120.200 -0.315 0.000 2.150 109 E HA -0.176 4.165 4.350 -0.015 0.000 0.193 109 E C 2.140 178.601 176.600 -0.231 0.000 0.985 109 E CA 1.157 57.402 56.400 -0.258 0.000 0.814 109 E CB 0.218 29.735 29.700 -0.305 0.000 0.752 109 E HN 0.282 nan 8.360 nan 0.000 0.466 110 V N 1.006 120.751 119.914 -0.282 0.000 2.379 110 V HA -0.203 3.908 4.120 -0.015 0.000 0.245 110 V C 2.335 178.401 176.094 -0.047 0.000 1.044 110 V CA 1.213 63.434 62.300 -0.131 0.000 1.036 110 V CB -0.308 31.500 31.823 -0.025 0.000 0.664 110 V HN 0.315 nan 8.190 nan 0.000 0.453 111 L N -0.399 120.766 121.223 -0.096 0.000 2.072 111 L HA -0.033 4.298 4.340 -0.015 0.000 0.205 111 L C 1.168 178.015 176.870 -0.039 0.000 1.079 111 L CA 1.120 55.943 54.840 -0.029 0.000 0.752 111 L CB -0.484 41.538 42.059 -0.061 0.000 0.906 111 L HN 0.416 nan 8.230 nan 0.000 0.436 112 N N 0.000 118.654 118.700 -0.076 0.000 1.763 112 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 112 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 112 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 112 N HN 0.000 nan 8.380 nan 0.000 0.667