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 1zhq_1_E DATA FIRST_RESID 1 DATA SEQUENCE ASYKVNIPAG PLWSNAEAQQ VGPKIAAAHQ GNFTGQWTTV VESAMSVVEV DATA SEQUENCE ELQVENTGIH EFKTDVLAGP LWSNDEAQKL GPQIAASYGA EFTGQWRTIV DATA SEQUENCE EGVMSVIQIK YTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.664 177.584 0.133 0.000 1.274 1 A CA 0.000 52.090 52.037 0.089 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 S N -0.259 115.524 115.700 0.139 0.000 2.704 2 S HA 1.014 5.485 4.470 0.001 0.000 0.296 2 S C -0.723 174.020 174.600 0.238 0.000 1.138 2 S CA -0.158 58.133 58.200 0.152 0.000 0.875 2 S CB 1.718 64.940 63.200 0.037 0.000 1.151 2 S HN 2.160 nan 8.310 nan 0.000 0.500 3 Y N -1.882 118.434 120.300 0.028 0.000 2.689 3 Y HA 0.779 5.330 4.550 0.001 0.000 0.333 3 Y C -1.540 174.373 175.900 0.022 0.000 1.208 3 Y CA -1.277 56.836 58.100 0.021 0.000 1.055 3 Y CB 0.649 39.121 38.460 0.020 0.000 1.304 3 Y HN 0.748 nan 8.280 nan 0.000 0.455 4 K N 1.696 122.120 120.400 0.040 0.000 2.259 4 K HA 0.800 5.121 4.320 0.001 0.000 0.249 4 K C -1.214 175.414 176.600 0.046 0.000 0.942 4 K CA -1.017 55.245 56.287 -0.041 0.000 0.816 4 K CB 2.884 35.378 32.500 -0.010 0.000 1.155 4 K HN 0.763 nan 8.250 nan 0.000 0.428 5 V N -1.467 118.445 119.914 -0.002 0.000 3.159 5 V HA 0.540 4.661 4.120 0.001 0.000 0.308 5 V C -1.299 174.801 176.094 0.010 0.000 1.190 5 V CA -1.162 61.159 62.300 0.036 0.000 1.037 5 V CB 2.146 34.006 31.823 0.062 0.000 1.060 5 V HN 0.649 nan 8.190 nan 0.000 0.437 6 N N 1.568 120.275 118.700 0.011 0.000 2.421 6 N HA 0.674 5.414 4.740 0.001 0.000 0.285 6 N C -1.062 174.434 175.510 -0.022 0.000 1.027 6 N CA -0.198 52.861 53.050 0.014 0.000 0.918 6 N CB 2.122 40.622 38.487 0.022 0.000 1.152 6 N HN 0.733 nan 8.380 nan 0.000 0.485 7 I N 2.568 123.115 120.570 -0.039 0.000 2.433 7 I HA 0.330 4.501 4.170 0.001 0.000 0.292 7 I C -2.215 173.853 176.117 -0.080 0.000 1.001 7 I CA -2.316 58.915 61.300 -0.116 0.000 1.119 7 I CB 2.165 40.024 38.000 -0.235 0.000 1.289 7 I HN 0.121 nan 8.210 nan 0.000 0.438 8 P HA 0.010 nan 4.420 nan 0.000 0.266 8 P C -0.205 177.059 177.300 -0.060 0.000 1.193 8 P CA 0.129 63.197 63.100 -0.054 0.000 0.770 8 P CB 0.734 32.406 31.700 -0.047 0.000 0.836 9 A N 2.024 124.808 122.820 -0.060 0.000 2.661 9 A HA 0.586 4.907 4.320 0.001 0.000 0.278 9 A C 0.765 178.291 177.584 -0.096 0.000 1.090 9 A CA 0.452 52.439 52.037 -0.083 0.000 0.969 9 A CB -0.528 18.403 19.000 -0.116 0.000 1.240 9 A HN 0.786 nan 8.150 nan 0.000 0.578 10 G N 0.549 109.299 108.800 -0.083 0.000 2.782 10 G HA2 -0.111 3.849 3.960 0.001 0.000 0.228 10 G HA3 -0.111 3.849 3.960 0.001 0.000 0.228 10 G C -2.958 171.835 174.900 -0.178 0.000 1.372 10 G CA -0.333 44.707 45.100 -0.099 0.000 0.862 10 G HN 0.432 nan 8.290 nan 0.000 0.547 11 P HA 0.434 nan 4.420 nan 0.000 0.276 11 P C -0.272 176.619 177.300 -0.682 0.000 1.235 11 P CA 0.009 62.783 63.100 -0.543 0.000 0.772 11 P CB 0.782 32.000 31.700 -0.803 0.000 0.871 12 L N 4.017 124.887 121.223 -0.589 0.000 2.319 12 L HA 0.337 4.678 4.340 0.001 0.000 0.281 12 L C 0.741 177.338 176.870 -0.454 0.000 1.005 12 L CA -0.552 53.965 54.840 -0.539 0.000 0.828 12 L CB 1.327 43.040 42.059 -0.578 0.000 1.227 12 L HN 0.457 nan 8.230 nan 0.000 0.415 13 W N 1.469 122.721 121.300 -0.079 0.000 2.770 13 W HA 0.044 4.704 4.660 0.001 0.000 0.256 13 W C 1.113 177.671 176.519 0.064 0.000 1.291 13 W CA 0.002 57.357 57.345 0.016 0.000 1.396 13 W CB 0.224 29.681 29.460 -0.006 0.000 1.114 13 W HN 0.585 nan 8.180 nan 0.000 0.637 14 S N -1.977 113.804 115.700 0.135 0.000 2.643 14 S HA 0.167 4.638 4.470 0.001 0.000 0.270 14 S C 0.283 174.896 174.600 0.022 0.000 1.166 14 S CA -0.701 57.616 58.200 0.195 0.000 0.815 14 S CB 1.026 64.320 63.200 0.157 0.000 1.139 14 S HN 0.111 nan 8.310 nan 0.000 0.472 15 N N 0.338 119.213 118.700 0.292 0.000 2.188 15 N HA -0.113 4.628 4.740 0.001 0.000 0.184 15 N C 1.815 177.342 175.510 0.028 0.000 1.018 15 N CA 1.294 54.514 53.050 0.285 0.000 0.858 15 N CB -0.388 38.358 38.487 0.432 0.000 0.989 15 N HN 0.736 nan 8.380 nan 0.000 0.426 16 A N 1.228 124.071 122.820 0.039 0.000 1.933 16 A HA -0.185 4.135 4.320 0.001 0.000 0.218 16 A C 2.063 179.607 177.584 -0.068 0.000 1.175 16 A CA 1.466 53.506 52.037 0.005 0.000 0.628 16 A CB -0.643 18.371 19.000 0.023 0.000 0.814 16 A HN 0.567 nan 8.150 nan 0.000 0.444 17 E N -0.158 119.973 120.200 -0.115 0.000 2.047 17 E HA -0.098 4.253 4.350 0.001 0.000 0.191 17 E C 2.170 178.586 176.600 -0.306 0.000 0.987 17 E CA 0.949 57.250 56.400 -0.164 0.000 0.799 17 E CB -0.268 29.359 29.700 -0.122 0.000 0.752 17 E HN 0.513 nan 8.360 nan 0.000 0.449 18 A N 1.047 123.543 122.820 -0.541 0.000 1.940 18 A HA -0.219 4.101 4.320 0.001 0.000 0.219 18 A C 2.104 179.445 177.584 -0.404 0.000 1.176 18 A CA 1.466 53.064 52.037 -0.732 0.000 0.631 18 A CB -0.458 17.569 19.000 -1.621 0.000 0.814 18 A HN 0.275 nan 8.150 nan 0.000 0.446 19 Q N -0.417 119.290 119.800 -0.154 0.000 2.291 19 Q HA -0.140 4.201 4.340 0.001 0.000 0.205 19 Q C 1.932 177.895 176.000 -0.061 0.000 0.970 19 Q CA 1.433 57.265 55.803 0.048 0.000 0.876 19 Q CB -0.305 28.496 28.738 0.105 0.000 0.935 19 Q HN 0.842 nan 8.270 nan 0.000 0.455 20 Q N -0.680 119.039 119.800 -0.136 0.000 2.204 20 Q HA 0.015 4.355 4.340 0.001 0.000 0.198 20 Q C 2.092 177.976 176.000 -0.192 0.000 0.946 20 Q CA 0.676 56.404 55.803 -0.124 0.000 0.859 20 Q CB 0.521 29.202 28.738 -0.095 0.000 0.946 20 Q HN 0.136 nan 8.270 nan 0.000 0.474 21 V N 0.033 119.781 119.914 -0.277 0.000 2.446 21 V HA -0.068 4.053 4.120 0.001 0.000 0.244 21 V C 2.190 178.020 176.094 -0.441 0.000 1.039 21 V CA 1.679 63.798 62.300 -0.302 0.000 1.045 21 V CB -0.926 30.726 31.823 -0.285 0.000 0.681 21 V HN 0.477 nan 8.190 nan 0.000 0.459 22 G N 1.313 109.638 108.800 -0.792 0.000 2.529 22 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 22 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 22 G C -0.236 174.183 174.900 -0.801 0.000 1.177 22 G CA 1.415 45.669 45.100 -1.410 0.000 0.773 22 G HN 0.494 nan 8.290 nan 0.000 0.573 23 P HA -0.043 nan 4.420 nan 0.000 0.219 23 P C 1.861 179.101 177.300 -0.099 0.000 1.146 23 P CA 1.158 64.199 63.100 -0.097 0.000 0.808 23 P CB 0.105 31.797 31.700 -0.014 0.000 0.779 24 K N -0.793 119.517 120.400 -0.150 0.000 2.062 24 K HA 0.010 4.331 4.320 0.001 0.000 0.205 24 K C 1.968 178.515 176.600 -0.088 0.000 1.051 24 K CA 1.021 57.241 56.287 -0.112 0.000 0.941 24 K CB -1.057 31.371 32.500 -0.119 0.000 0.719 24 K HN 0.156 nan 8.250 nan 0.000 0.440 25 I N 1.495 122.002 120.570 -0.104 0.000 2.179 25 I HA -0.188 3.983 4.170 0.001 0.000 0.242 25 I C 2.421 178.585 176.117 0.078 0.000 1.088 25 I CA 1.171 62.464 61.300 -0.013 0.000 1.357 25 I CB -1.474 36.482 38.000 -0.074 0.000 1.051 25 I HN 0.004 nan 8.210 nan 0.000 0.409 26 A N 1.042 123.873 122.820 0.017 0.000 1.883 26 A HA -0.159 4.162 4.320 0.001 0.000 0.217 26 A C 2.582 180.200 177.584 0.056 0.000 1.186 26 A CA 2.236 54.318 52.037 0.076 0.000 0.624 26 A CB -0.874 18.192 19.000 0.110 0.000 0.822 26 A HN 0.421 nan 8.150 nan 0.000 0.444 27 A N -0.251 122.569 122.820 -0.000 0.000 1.933 27 A HA 0.153 4.474 4.320 0.001 0.000 0.218 27 A C 2.450 179.971 177.584 -0.106 0.000 1.175 27 A CA 2.039 54.049 52.037 -0.045 0.000 0.628 27 A CB -0.949 18.011 19.000 -0.067 0.000 0.814 27 A HN 1.137 nan 8.150 nan 0.000 0.444 28 A N -1.671 121.078 122.820 -0.119 0.000 2.070 28 A HA -0.132 4.189 4.320 0.001 0.000 0.220 28 A C 1.662 178.977 177.584 -0.448 0.000 1.159 28 A CA 1.284 53.157 52.037 -0.274 0.000 0.656 28 A CB -0.622 18.235 19.000 -0.239 0.000 0.800 28 A HN 0.681 nan 8.150 nan 0.000 0.453 29 H N -1.015 118.016 119.070 -0.065 0.000 2.528 29 H HA 0.198 4.755 4.556 0.001 0.000 0.282 29 H C -0.293 175.040 175.328 0.007 0.000 1.097 29 H CA 0.286 56.328 56.048 -0.011 0.000 1.121 29 H CB 0.079 29.849 29.762 0.014 0.000 1.590 29 H HN 0.651 nan 8.280 nan 0.000 0.553 30 Q N -0.059 119.752 119.800 0.018 0.000 2.468 30 Q HA -0.142 4.198 4.340 0.001 0.000 0.289 30 Q C 0.412 176.448 176.000 0.060 0.000 1.299 30 Q CA 0.624 56.450 55.803 0.039 0.000 0.838 30 Q CB -1.326 27.462 28.738 0.084 0.000 1.195 30 Q HN 0.632 nan 8.270 nan 0.000 0.456 31 G N -0.220 108.614 108.800 0.056 0.000 3.105 31 G HA2 0.637 4.597 3.960 0.001 0.000 0.277 31 G HA3 0.637 4.597 3.960 0.001 0.000 0.277 31 G C -0.960 173.969 174.900 0.048 0.000 1.375 31 G CA -0.652 44.470 45.100 0.037 0.000 0.962 31 G HN 0.087 nan 8.290 nan 0.000 0.541 32 N N -0.185 118.541 118.700 0.044 0.000 2.354 32 N HA 0.306 5.046 4.740 0.001 0.000 0.287 32 N C -1.563 174.018 175.510 0.119 0.000 1.016 32 N CA -0.422 52.670 53.050 0.071 0.000 0.871 32 N CB 2.633 41.141 38.487 0.035 0.000 1.299 32 N HN 0.328 nan 8.380 nan 0.000 0.482 33 F N 2.274 122.220 119.950 -0.007 0.000 2.495 33 F HA 0.104 4.631 4.527 0.001 0.000 0.365 33 F C 1.833 177.638 175.800 0.008 0.000 1.090 33 F CA -0.153 57.847 58.000 -0.000 0.000 1.235 33 F CB 0.718 39.717 39.000 -0.002 0.000 1.119 33 F HN 0.491 nan 8.300 nan 0.000 0.562 34 T N 1.392 115.625 114.554 -0.535 0.000 3.081 34 T HA 0.314 4.665 4.350 0.001 0.000 0.255 34 T C 1.425 175.698 174.700 -0.711 0.000 1.113 34 T CA 0.538 62.354 62.100 -0.474 0.000 1.082 34 T CB -0.241 68.467 68.868 -0.268 0.000 0.939 34 T HN 1.406 nan 8.240 nan 0.000 0.506 35 G N 0.493 108.304 108.800 -1.648 0.000 2.232 35 G HA2 -0.181 3.780 3.960 0.001 0.000 0.226 35 G HA3 -0.181 3.780 3.960 0.001 0.000 0.226 35 G C -0.013 174.666 174.900 -0.368 0.000 0.996 35 G CA -0.257 44.239 45.100 -1.007 0.000 0.626 35 G HN 0.599 nan 8.290 nan 0.000 0.509 36 Q N 0.200 119.811 119.800 -0.315 0.000 2.259 36 Q HA 0.606 4.947 4.340 0.001 0.000 0.246 36 Q C 0.177 176.381 176.000 0.340 0.000 0.920 36 Q CA -0.024 55.794 55.803 0.026 0.000 0.895 36 Q CB 1.454 30.159 28.738 -0.056 0.000 1.220 36 Q HN 0.871 nan 8.270 nan 0.000 0.439 37 W N -0.312 121.042 121.300 0.089 0.000 3.298 37 W HA 0.522 5.183 4.660 0.000 0.000 0.302 37 W C -1.822 174.721 176.519 0.040 0.000 1.255 37 W CA -0.675 56.736 57.345 0.110 0.000 1.196 37 W CB 0.550 30.109 29.460 0.166 0.000 1.364 37 W HN 0.371 nan 8.180 nan 0.000 0.566 38 T N 1.641 116.205 114.554 0.016 0.000 2.952 38 T HA 0.379 4.730 4.350 0.001 0.000 0.305 38 T C -0.765 173.931 174.700 -0.006 0.000 1.064 38 T CA -0.427 61.554 62.100 -0.198 0.000 1.008 38 T CB 2.238 71.027 68.868 -0.132 0.000 1.078 38 T HN 0.349 nan 8.240 nan 0.000 0.459 39 T N 2.552 117.062 114.554 -0.073 0.000 2.749 39 T HA 0.298 4.648 4.350 0.001 0.000 0.295 39 T C 1.657 176.341 174.700 -0.026 0.000 0.936 39 T CA -0.425 61.688 62.100 0.022 0.000 1.060 39 T CB 0.622 69.514 68.868 0.040 0.000 0.904 39 T HN 0.554 nan 8.240 nan 0.000 0.500 40 V N 2.120 122.024 119.914 -0.016 0.000 3.471 40 V HA 0.356 4.477 4.120 0.001 0.000 0.258 40 V C 0.403 176.484 176.094 -0.022 0.000 1.192 40 V CA 0.134 62.420 62.300 -0.023 0.000 1.116 40 V CB 0.048 31.861 31.823 -0.018 0.000 0.792 40 V HN 0.514 nan 8.190 nan 0.000 0.459 41 V N 1.335 121.234 119.914 -0.026 0.000 2.532 41 V HA 0.344 4.465 4.120 0.001 0.000 0.294 41 V C -0.147 175.930 176.094 -0.028 0.000 1.036 41 V CA -0.732 61.554 62.300 -0.022 0.000 0.876 41 V CB 1.530 33.340 31.823 -0.021 0.000 1.012 41 V HN 0.508 nan 8.190 nan 0.000 0.432 42 E N 3.026 123.222 120.200 -0.007 0.000 2.652 42 E HA -0.009 4.342 4.350 0.001 0.000 0.255 42 E C 0.812 177.422 176.600 0.016 0.000 0.952 42 E CA 1.061 57.468 56.400 0.011 0.000 0.947 42 E CB 0.282 30.003 29.700 0.035 0.000 0.912 42 E HN 0.896 nan 8.360 nan 0.000 0.489 43 S N 1.645 117.343 115.700 -0.003 0.000 3.358 43 S HA -0.311 4.160 4.470 0.001 0.000 0.309 43 S C 0.347 174.898 174.600 -0.082 0.000 1.247 43 S CA 0.957 59.169 58.200 0.019 0.000 0.961 43 S CB -1.342 62.038 63.200 0.299 0.000 1.074 43 S HN 0.783 nan 8.310 nan 0.000 0.625 44 A N -1.664 121.075 122.820 -0.135 0.000 2.010 44 A HA 0.743 5.064 4.320 0.001 0.000 0.193 44 A C 0.142 177.652 177.584 -0.123 0.000 1.659 44 A CA 0.866 52.848 52.037 -0.093 0.000 1.175 44 A CB 0.579 19.567 19.000 -0.020 0.000 1.301 44 A HN 0.600 nan 8.150 nan 0.000 0.448 45 M N 0.167 119.691 119.600 -0.126 0.000 2.325 45 M HA 0.639 5.120 4.480 0.001 0.000 0.285 45 M C -1.939 174.318 176.300 -0.072 0.000 1.119 45 M CA -0.173 55.068 55.300 -0.098 0.000 0.959 45 M CB 2.025 34.593 32.600 -0.054 0.000 1.737 45 M HN 0.022 nan 8.290 nan 0.000 0.486 46 S N 2.118 117.785 115.700 -0.055 0.000 2.632 46 S HA 0.968 5.439 4.470 0.001 0.000 0.289 46 S C -1.248 173.376 174.600 0.040 0.000 1.115 46 S CA -0.711 57.512 58.200 0.038 0.000 0.889 46 S CB 2.051 65.324 63.200 0.122 0.000 1.116 46 S HN 1.043 nan 8.310 nan 0.000 0.486 47 V N -0.684 119.290 119.914 0.099 0.000 2.914 47 V HA 0.980 5.100 4.120 0.001 0.000 0.314 47 V C -0.524 175.671 176.094 0.169 0.000 1.084 47 V CA -0.969 61.377 62.300 0.076 0.000 0.963 47 V CB 1.308 33.156 31.823 0.041 0.000 1.025 47 V HN 0.826 nan 8.190 nan 0.000 0.432 48 V N -0.175 119.822 119.914 0.139 0.000 2.628 48 V HA 0.659 4.780 4.120 0.001 0.000 0.306 48 V C -0.184 176.059 176.094 0.248 0.000 1.045 48 V CA -0.596 61.870 62.300 0.276 0.000 0.905 48 V CB 1.516 33.414 31.823 0.124 0.000 0.997 48 V HN 1.132 nan 8.190 nan 0.000 0.436 49 E N 2.543 122.925 120.200 0.303 0.000 2.223 49 E HA 0.543 4.894 4.350 0.001 0.000 0.282 49 E C -1.301 175.391 176.600 0.153 0.000 1.046 49 E CA -0.375 56.109 56.400 0.140 0.000 0.857 49 E CB 1.495 31.222 29.700 0.045 0.000 1.055 49 E HN 0.722 nan 8.360 nan 0.000 0.409 50 V N 4.935 124.895 119.914 0.076 0.000 2.531 50 V HA 0.184 4.305 4.120 0.001 0.000 0.301 50 V C -0.207 175.859 176.094 -0.046 0.000 1.034 50 V CA -0.849 61.484 62.300 0.054 0.000 0.865 50 V CB 1.659 33.512 31.823 0.049 0.000 0.995 50 V HN 0.731 nan 8.190 nan 0.000 0.424 51 E N 4.736 124.905 120.200 -0.052 0.000 2.259 51 E HA 0.536 4.887 4.350 0.001 0.000 0.281 51 E C -1.403 175.098 176.600 -0.165 0.000 1.037 51 E CA -0.314 56.016 56.400 -0.117 0.000 0.854 51 E CB 0.912 30.572 29.700 -0.067 0.000 1.051 51 E HN 0.566 nan 8.360 nan 0.000 0.409 52 L N 3.089 124.093 121.223 -0.365 0.000 2.323 52 L HA 0.361 4.701 4.340 0.001 0.000 0.265 52 L C -0.150 176.547 176.870 -0.289 0.000 1.012 52 L CA -1.241 53.376 54.840 -0.372 0.000 0.820 52 L CB 2.007 43.706 42.059 -0.600 0.000 1.334 52 L HN 0.477 nan 8.230 nan 0.000 0.427 53 Q N 0.658 120.433 119.800 -0.043 0.000 2.235 53 Q HA 0.209 4.550 4.340 0.001 0.000 0.250 53 Q C 0.858 177.015 176.000 0.261 0.000 0.909 53 Q CA -0.320 55.543 55.803 0.099 0.000 0.910 53 Q CB 2.326 31.123 28.738 0.098 0.000 1.223 53 Q HN 0.452 nan 8.270 nan 0.000 0.432 54 V N 1.450 121.548 119.914 0.308 0.000 2.407 54 V HA -0.195 3.926 4.120 0.001 0.000 0.248 54 V C 0.410 176.617 176.094 0.188 0.000 1.055 54 V CA 1.819 64.289 62.300 0.283 0.000 1.049 54 V CB -0.063 31.854 31.823 0.155 0.000 0.662 54 V HN 0.662 nan 8.190 nan 0.000 0.455 55 E N 0.432 120.722 120.200 0.150 0.000 2.244 55 E HA 0.305 4.655 4.350 0.001 0.000 0.260 55 E C -1.011 175.664 176.600 0.125 0.000 0.884 55 E CA -0.497 55.977 56.400 0.124 0.000 0.777 55 E CB 1.096 30.850 29.700 0.091 0.000 1.197 55 E HN 0.324 nan 8.360 nan 0.000 0.416 56 N N 2.275 121.060 118.700 0.143 0.000 2.514 56 N HA 0.212 4.953 4.740 0.001 0.000 0.277 56 N C -0.255 175.332 175.510 0.128 0.000 1.126 56 N CA 0.146 53.285 53.050 0.150 0.000 0.978 56 N CB 1.527 40.133 38.487 0.200 0.000 1.106 56 N HN 0.491 nan 8.380 nan 0.000 0.461 57 T N -1.752 112.868 114.554 0.111 0.000 2.907 57 T HA 0.904 5.255 4.350 0.001 0.000 0.290 57 T C 0.253 174.996 174.700 0.071 0.000 1.066 57 T CA -0.825 61.322 62.100 0.077 0.000 1.012 57 T CB 2.286 71.187 68.868 0.055 0.000 1.184 57 T HN 0.612 nan 8.240 nan 0.000 0.522 58 G N -0.221 108.591 108.800 0.020 0.000 2.356 58 G HA2 0.313 4.274 3.960 0.001 0.000 0.300 58 G HA3 0.313 4.274 3.960 0.001 0.000 0.300 58 G C -0.014 174.814 174.900 -0.120 0.000 1.331 58 G CA -0.303 44.783 45.100 -0.023 0.000 0.905 58 G HN 1.476 nan 8.290 nan 0.000 0.587 59 I N -2.111 118.306 120.570 -0.255 0.000 3.956 59 I HA 0.450 4.621 4.170 0.001 0.000 0.333 59 I C 0.395 176.203 176.117 -0.515 0.000 1.302 59 I CA -0.261 60.820 61.300 -0.366 0.000 1.122 59 I CB -0.154 37.599 38.000 -0.412 0.000 1.013 59 I HN 0.328 nan 8.210 nan 0.000 0.405 60 H N 1.728 120.562 119.070 -0.393 0.000 2.533 60 H HA 0.679 5.235 4.556 0.001 0.000 0.343 60 H C -0.724 174.236 175.328 -0.613 0.000 1.160 60 H CA -0.678 55.000 56.048 -0.617 0.000 1.218 60 H CB 1.407 30.481 29.762 -1.148 0.000 1.566 60 H HN 0.302 nan 8.280 nan 0.000 0.522 61 E N 0.996 121.105 120.200 -0.151 0.000 2.408 61 E HA 0.534 4.884 4.350 0.001 0.000 0.275 61 E C -1.798 175.056 176.600 0.422 0.000 0.935 61 E CA -1.093 55.382 56.400 0.124 0.000 0.775 61 E CB 2.089 31.840 29.700 0.086 0.000 1.277 61 E HN 0.402 nan 8.360 nan 0.000 0.455 62 F N 0.675 120.838 119.950 0.355 0.000 2.588 62 F HA 0.511 5.038 4.527 0.001 0.000 0.318 62 F C -1.422 174.541 175.800 0.272 0.000 1.155 62 F CA -0.598 57.596 58.000 0.323 0.000 0.967 62 F CB 1.758 40.984 39.000 0.377 0.000 1.236 62 F HN 0.458 nan 8.300 nan 0.000 0.455 63 K N 3.639 123.717 120.400 -0.538 0.000 2.138 63 K HA 0.745 5.066 4.320 0.001 0.000 0.263 63 K C -0.770 175.414 176.600 -0.693 0.000 0.965 63 K CA -0.796 55.228 56.287 -0.437 0.000 0.868 63 K CB 2.146 34.490 32.500 -0.261 0.000 1.083 63 K HN 0.711 nan 8.250 nan 0.000 0.443 64 T N 0.515 114.860 114.554 -0.348 0.000 2.749 64 T HA 0.171 4.522 4.350 0.001 0.000 0.310 64 T C -1.946 172.683 174.700 -0.119 0.000 1.496 64 T CA -0.854 61.116 62.100 -0.217 0.000 1.006 64 T CB 1.252 70.102 68.868 -0.029 0.000 1.457 64 T HN 0.435 nan 8.240 nan 0.000 0.497 65 D N 1.559 121.919 120.400 -0.068 0.000 2.168 65 D HA 0.603 5.243 4.640 0.001 0.000 0.246 65 D C -0.047 176.212 176.300 -0.069 0.000 1.050 65 D CA -0.064 53.902 54.000 -0.058 0.000 0.857 65 D CB 1.816 42.601 40.800 -0.026 0.000 1.169 65 D HN 0.565 nan 8.370 nan 0.000 0.453 66 V N -1.307 118.523 119.914 -0.139 0.000 3.130 66 V HA 0.521 4.641 4.120 0.001 0.000 0.310 66 V C -0.071 175.975 176.094 -0.079 0.000 1.158 66 V CA -1.180 61.013 62.300 -0.180 0.000 1.029 66 V CB 1.437 32.876 31.823 -0.641 0.000 1.057 66 V HN 0.389 nan 8.190 nan 0.000 0.436 67 L N 1.898 123.155 121.223 0.057 0.000 2.514 67 L HA 0.412 4.753 4.340 0.001 0.000 0.280 67 L C 1.140 178.084 176.870 0.123 0.000 1.223 67 L CA 0.765 55.667 54.840 0.102 0.000 0.864 67 L CB 0.948 43.092 42.059 0.141 0.000 1.118 67 L HN 1.040 nan 8.230 nan 0.000 0.494 68 A N 2.197 125.060 122.820 0.071 0.000 2.551 68 A HA 0.537 4.858 4.320 0.001 0.000 0.252 68 A C 0.715 178.303 177.584 0.007 0.000 1.199 68 A CA 0.331 52.394 52.037 0.044 0.000 0.972 68 A CB 0.282 19.279 19.000 -0.005 0.000 1.153 68 A HN 1.030 nan 8.150 nan 0.000 0.559 69 G N 0.398 109.204 108.800 0.010 0.000 2.781 69 G HA2 -0.079 3.882 3.960 0.001 0.000 0.683 69 G HA3 -0.079 3.882 3.960 0.001 0.000 0.683 69 G C -3.005 171.851 174.900 -0.073 0.000 1.390 69 G CA -0.404 44.682 45.100 -0.024 0.000 0.850 69 G HN 0.344 nan 8.290 nan 0.000 0.557 70 P HA 0.405 nan 4.420 nan 0.000 0.271 70 P C -0.214 176.886 177.300 -0.334 0.000 1.220 70 P CA 0.151 63.092 63.100 -0.266 0.000 0.768 70 P CB 0.705 32.190 31.700 -0.358 0.000 0.848 71 L N 3.676 124.706 121.223 -0.321 0.000 2.362 71 L HA 0.371 4.712 4.340 0.001 0.000 0.275 71 L C 0.714 177.427 176.870 -0.262 0.000 0.998 71 L CA -0.593 54.070 54.840 -0.295 0.000 0.820 71 L CB 1.847 43.707 42.059 -0.333 0.000 1.270 71 L HN 0.428 nan 8.230 nan 0.000 0.415 72 W N 0.896 122.178 121.300 -0.030 0.000 2.812 72 W HA 0.090 4.750 4.660 0.001 0.000 0.263 72 W C 1.025 177.603 176.519 0.098 0.000 1.284 72 W CA 0.019 57.394 57.345 0.050 0.000 1.430 72 W CB 0.331 29.801 29.460 0.018 0.000 1.088 72 W HN 0.566 nan 8.180 nan 0.000 0.623 73 S N -1.856 113.957 115.700 0.189 0.000 2.625 73 S HA 0.213 4.684 4.470 0.001 0.000 0.271 73 S C 0.253 174.851 174.600 -0.004 0.000 1.161 73 S CA -0.728 57.593 58.200 0.200 0.000 0.820 73 S CB 1.290 64.585 63.200 0.158 0.000 1.137 73 S HN 0.145 nan 8.310 nan 0.000 0.470 74 N N 0.237 119.096 118.700 0.264 0.000 2.166 74 N HA -0.161 4.579 4.740 0.001 0.000 0.186 74 N C 0.464 175.974 175.510 0.000 0.000 1.019 74 N CA 1.485 54.685 53.050 0.250 0.000 0.856 74 N CB -0.192 38.524 38.487 0.382 0.000 0.993 74 N HN 0.605 nan 8.380 nan 0.000 0.426 75 D N 0.734 121.144 120.400 0.017 0.000 2.117 75 D HA -0.164 4.477 4.640 0.001 0.000 0.198 75 D C 1.624 177.875 176.300 -0.081 0.000 0.982 75 D CA 0.819 54.812 54.000 -0.012 0.000 0.828 75 D CB -0.192 40.615 40.800 0.012 0.000 0.967 75 D HN 0.484 nan 8.370 nan 0.000 0.464 76 E N 0.607 120.735 120.200 -0.119 0.000 2.106 76 E HA -0.119 4.232 4.350 0.001 0.000 0.192 76 E C 1.976 178.397 176.600 -0.298 0.000 0.984 76 E CA 0.800 57.108 56.400 -0.154 0.000 0.806 76 E CB 0.103 29.749 29.700 -0.090 0.000 0.750 76 E HN 0.126 nan 8.360 nan 0.000 0.458 77 A N 0.909 123.414 122.820 -0.525 0.000 1.898 77 A HA -0.183 4.138 4.320 0.001 0.000 0.216 77 A C 2.119 179.443 177.584 -0.434 0.000 1.181 77 A CA 1.178 52.766 52.037 -0.747 0.000 0.620 77 A CB -0.347 17.650 19.000 -1.671 0.000 0.819 77 A HN 0.219 nan 8.150 nan 0.000 0.442 78 Q N 0.022 119.716 119.800 -0.177 0.000 2.167 78 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 78 Q C 1.865 177.848 176.000 -0.028 0.000 0.970 78 Q CA 1.450 57.285 55.803 0.054 0.000 0.855 78 Q CB -0.297 28.496 28.738 0.091 0.000 0.911 78 Q HN 0.715 nan 8.270 nan 0.000 0.438 79 K N 0.031 120.373 120.400 -0.097 0.000 2.062 79 K HA 0.043 4.364 4.320 0.001 0.000 0.205 79 K C 2.126 178.649 176.600 -0.128 0.000 1.051 79 K CA 0.690 56.927 56.287 -0.083 0.000 0.941 79 K CB 0.111 32.568 32.500 -0.072 0.000 0.719 79 K HN 0.136 nan 8.250 nan 0.000 0.440 80 L N -0.374 120.724 121.223 -0.209 0.000 2.307 80 L HA 0.065 4.406 4.340 0.001 0.000 0.211 80 L C 2.419 179.073 176.870 -0.360 0.000 1.099 80 L CA 0.447 55.148 54.840 -0.231 0.000 0.816 80 L CB -0.607 41.324 42.059 -0.213 0.000 0.952 80 L HN 0.284 nan 8.230 nan 0.000 0.455 81 G N 1.769 110.171 108.800 -0.664 0.000 2.574 81 G HA2 -0.255 3.706 3.960 0.001 0.000 0.220 81 G HA3 -0.255 3.706 3.960 0.001 0.000 0.220 81 G C -0.704 173.812 174.900 -0.640 0.000 1.173 81 G CA 1.052 45.357 45.100 -1.325 0.000 0.772 81 G HN 0.299 nan 8.290 nan 0.000 0.585 82 P HA -0.095 nan 4.420 nan 0.000 0.215 82 P C 1.975 179.266 177.300 -0.015 0.000 1.157 82 P CA 1.563 64.673 63.100 0.017 0.000 0.868 82 P CB -0.086 31.646 31.700 0.053 0.000 0.788 83 Q N -1.120 118.645 119.800 -0.058 0.000 2.123 83 Q HA -0.070 4.271 4.340 0.001 0.000 0.199 83 Q C 2.185 178.175 176.000 -0.016 0.000 0.966 83 Q CA 1.038 56.822 55.803 -0.032 0.000 0.845 83 Q CB -0.506 28.205 28.738 -0.045 0.000 0.907 83 Q HN 0.280 nan 8.270 nan 0.000 0.439 84 I N 0.600 121.135 120.570 -0.057 0.000 2.252 84 I HA -0.264 3.907 4.170 0.001 0.000 0.245 84 I C 2.409 178.616 176.117 0.151 0.000 1.102 84 I CA 0.917 62.228 61.300 0.017 0.000 1.385 84 I CB -0.403 37.564 38.000 -0.056 0.000 1.064 84 I HN 0.166 nan 8.210 nan 0.000 0.414 85 A N 0.872 123.734 122.820 0.071 0.000 1.902 85 A HA -0.184 4.137 4.320 0.001 0.000 0.217 85 A C 2.549 180.239 177.584 0.177 0.000 1.181 85 A CA 1.871 53.987 52.037 0.131 0.000 0.623 85 A CB -0.861 18.210 19.000 0.119 0.000 0.818 85 A HN 0.433 nan 8.150 nan 0.000 0.443 86 A N 0.345 123.237 122.820 0.119 0.000 1.978 86 A HA -0.110 4.210 4.320 0.001 0.000 0.220 86 A C 2.417 180.079 177.584 0.129 0.000 1.170 86 A CA 2.256 54.360 52.037 0.112 0.000 0.636 86 A CB -0.944 18.094 19.000 0.063 0.000 0.810 86 A HN 1.104 nan 8.150 nan 0.000 0.448 87 S N -2.118 113.649 115.700 0.113 0.000 2.507 87 S HA -0.076 4.395 4.470 0.001 0.000 0.235 87 S C 1.245 175.838 174.600 -0.011 0.000 0.988 87 S CA 0.953 59.171 58.200 0.031 0.000 0.944 87 S CB -0.600 62.573 63.200 -0.045 0.000 0.762 87 S HN 0.581 nan 8.310 nan 0.000 0.526 88 Y N 1.407 121.767 120.300 0.099 0.000 2.507 88 Y HA 0.434 4.985 4.550 0.001 0.000 0.254 88 Y C 1.663 177.691 175.900 0.214 0.000 1.171 88 Y CA -0.343 57.850 58.100 0.154 0.000 1.238 88 Y CB 0.218 38.735 38.460 0.095 0.000 1.148 88 Y HN 0.369 nan 8.280 nan 0.000 0.525 89 G N 0.640 109.621 108.800 0.301 0.000 2.246 89 G HA2 -0.038 3.922 3.960 0.001 0.000 0.273 89 G HA3 -0.038 3.922 3.960 0.001 0.000 0.273 89 G C 0.069 175.124 174.900 0.258 0.000 1.055 89 G CA 0.269 45.543 45.100 0.290 0.000 0.851 89 G HN 0.682 nan 8.290 nan 0.000 0.500 90 A N -1.219 121.691 122.820 0.150 0.000 2.524 90 A HA 0.906 5.227 4.320 0.001 0.000 0.289 90 A C -0.354 177.256 177.584 0.043 0.000 1.248 90 A CA -0.517 51.532 52.037 0.020 0.000 0.712 90 A CB 1.078 19.868 19.000 -0.350 0.000 1.312 90 A HN 0.350 nan 8.150 nan 0.000 0.441 91 E N -0.387 119.821 120.200 0.015 0.000 2.212 91 E HA 0.479 4.829 4.350 0.001 0.000 0.270 91 E C -1.610 175.043 176.600 0.088 0.000 0.956 91 E CA -0.520 55.917 56.400 0.062 0.000 0.825 91 E CB 2.019 31.747 29.700 0.046 0.000 1.167 91 E HN 0.440 nan 8.360 nan 0.000 0.400 92 F N 1.901 121.829 119.950 -0.036 0.000 2.410 92 F HA 0.130 4.658 4.527 0.001 0.000 0.348 92 F C 1.264 177.049 175.800 -0.025 0.000 1.106 92 F CA -0.474 57.503 58.000 -0.039 0.000 1.163 92 F CB 1.109 40.095 39.000 -0.024 0.000 1.129 92 F HN 0.418 nan 8.300 nan 0.000 0.516 93 T N 1.150 115.361 114.554 -0.572 0.000 3.065 93 T HA 0.326 4.677 4.350 0.001 0.000 0.252 93 T C 1.399 175.666 174.700 -0.722 0.000 1.099 93 T CA 0.581 62.384 62.100 -0.496 0.000 1.063 93 T CB -0.189 68.503 68.868 -0.292 0.000 0.948 93 T HN 1.370 nan 8.240 nan 0.000 0.506 94 G N 0.679 108.515 108.800 -1.606 0.000 2.259 94 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 94 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 94 G C 0.010 174.710 174.900 -0.335 0.000 1.001 94 G CA -0.283 44.226 45.100 -0.984 0.000 0.627 94 G HN 0.603 nan 8.290 nan 0.000 0.501 95 Q N 0.456 120.092 119.800 -0.273 0.000 2.293 95 Q HA 0.550 4.890 4.340 0.001 0.000 0.251 95 Q C 0.289 176.477 176.000 0.313 0.000 0.930 95 Q CA 0.230 56.048 55.803 0.026 0.000 0.893 95 Q CB 1.381 30.078 28.738 -0.068 0.000 1.215 95 Q HN 0.915 nan 8.270 nan 0.000 0.425 96 W N 1.102 122.444 121.300 0.070 0.000 3.057 96 W HA 0.590 5.250 4.660 0.001 0.000 0.328 96 W C -1.582 174.961 176.519 0.040 0.000 1.232 96 W CA -0.903 56.501 57.345 0.098 0.000 1.187 96 W CB 0.769 30.337 29.460 0.180 0.000 1.417 96 W HN 0.731 nan 8.180 nan 0.000 0.569 97 R N 0.277 120.673 120.500 -0.174 0.000 2.664 97 R HA 0.570 4.911 4.340 0.001 0.000 0.266 97 R C -1.493 174.757 176.300 -0.084 0.000 1.046 97 R CA -0.729 55.092 56.100 -0.465 0.000 0.885 97 R CB 1.540 31.646 30.300 -0.324 0.000 1.254 97 R HN 0.286 nan 8.270 nan 0.000 0.465 98 T N 2.635 117.122 114.554 -0.112 0.000 2.817 98 T HA 0.283 4.634 4.350 0.001 0.000 0.293 98 T C 1.262 175.940 174.700 -0.036 0.000 0.964 98 T CA -0.601 61.505 62.100 0.009 0.000 1.085 98 T CB 0.639 69.518 68.868 0.018 0.000 0.921 98 T HN 0.624 nan 8.240 nan 0.000 0.502 99 I N 0.727 121.286 120.570 -0.018 0.000 3.708 99 I HA 0.403 4.573 4.170 0.001 0.000 0.302 99 I C -0.168 175.935 176.117 -0.023 0.000 1.255 99 I CA 0.004 61.291 61.300 -0.023 0.000 1.362 99 I CB 0.527 38.520 38.000 -0.011 0.000 1.100 99 I HN 0.196 nan 8.210 nan 0.000 0.434 100 V N 2.439 122.336 119.914 -0.029 0.000 2.509 100 V HA 0.204 4.325 4.120 0.001 0.000 0.289 100 V C -0.240 175.826 176.094 -0.047 0.000 1.026 100 V CA -0.651 61.631 62.300 -0.029 0.000 0.872 100 V CB 1.580 33.389 31.823 -0.023 0.000 1.017 100 V HN 0.276 nan 8.190 nan 0.000 0.436 101 E N 3.408 123.587 120.200 -0.034 0.000 2.694 101 E HA 0.202 4.552 4.350 0.001 0.000 0.250 101 E C 1.357 177.923 176.600 -0.056 0.000 0.963 101 E CA 1.308 57.686 56.400 -0.037 0.000 0.949 101 E CB 0.329 30.030 29.700 0.003 0.000 0.911 101 E HN 1.188 nan 8.360 nan 0.000 0.500 102 G N 2.550 111.263 108.800 -0.144 0.000 2.175 102 G HA2 -0.289 3.672 3.960 0.001 0.000 0.265 102 G HA3 -0.289 3.672 3.960 0.001 0.000 0.265 102 G C 0.569 175.375 174.900 -0.156 0.000 0.979 102 G CA 0.406 45.401 45.100 -0.176 0.000 0.663 102 G HN 0.483 nan 8.290 nan 0.000 0.533 103 V N -1.730 118.095 119.914 -0.147 0.000 3.141 103 V HA 0.668 4.789 4.120 0.001 0.000 0.225 103 V C 0.296 176.331 176.094 -0.098 0.000 1.352 103 V CA 1.712 63.956 62.300 -0.093 0.000 1.316 103 V CB 0.805 32.602 31.823 -0.043 0.000 1.126 103 V HN 0.457 nan 8.190 nan 0.000 0.493 104 M N -0.292 119.252 119.600 -0.092 0.000 2.413 104 M HA 0.674 5.155 4.480 0.001 0.000 0.287 104 M C -1.436 174.842 176.300 -0.037 0.000 1.186 104 M CA -0.041 55.224 55.300 -0.060 0.000 0.927 104 M CB 2.308 34.894 32.600 -0.023 0.000 1.715 104 M HN 0.057 nan 8.290 nan 0.000 0.478 105 S N 1.599 117.295 115.700 -0.007 0.000 2.671 105 S HA 0.980 5.450 4.470 0.001 0.000 0.299 105 S C -1.299 173.349 174.600 0.080 0.000 1.116 105 S CA -0.622 57.621 58.200 0.071 0.000 0.912 105 S CB 2.043 65.328 63.200 0.142 0.000 1.130 105 S HN 1.073 nan 8.310 nan 0.000 0.501 106 V N -0.456 119.534 119.914 0.126 0.000 3.040 106 V HA 0.854 4.975 4.120 0.001 0.000 0.312 106 V C -0.901 175.300 176.094 0.177 0.000 1.115 106 V CA -1.104 61.254 62.300 0.096 0.000 0.998 106 V CB 1.322 33.175 31.823 0.049 0.000 1.042 106 V HN 0.962 nan 8.190 nan 0.000 0.433 107 I N -0.342 120.304 120.570 0.127 0.000 2.689 107 I HA 0.649 4.819 4.170 0.001 0.000 0.299 107 I C -0.483 175.722 176.117 0.147 0.000 1.059 107 I CA -0.793 60.660 61.300 0.256 0.000 1.055 107 I CB 2.098 40.221 38.000 0.206 0.000 1.243 107 I HN 0.893 nan 8.210 nan 0.000 0.425 108 Q N 5.474 125.386 119.800 0.187 0.000 2.267 108 Q HA 0.594 4.935 4.340 0.001 0.000 0.255 108 Q C -0.968 175.042 176.000 0.016 0.000 0.923 108 Q CA -0.666 55.148 55.803 0.019 0.000 0.925 108 Q CB 1.467 30.179 28.738 -0.044 0.000 1.195 108 Q HN 0.768 nan 8.270 nan 0.000 0.417 109 I N -0.133 120.376 120.570 -0.103 0.000 2.957 109 I HA 0.642 4.813 4.170 0.001 0.000 0.310 109 I C -1.189 174.802 176.117 -0.210 0.000 1.063 109 I CA -1.145 60.066 61.300 -0.149 0.000 1.033 109 I CB 2.103 39.921 38.000 -0.303 0.000 1.230 109 I HN 0.449 nan 8.210 nan 0.000 0.447 110 K N 3.456 123.750 120.400 -0.177 0.000 2.413 110 K HA 0.434 4.755 4.320 0.001 0.000 0.257 110 K C -1.974 174.604 176.600 -0.037 0.000 0.946 110 K CA -0.544 55.690 56.287 -0.087 0.000 0.823 110 K CB 1.390 33.871 32.500 -0.032 0.000 1.109 110 K HN 0.676 nan 8.250 nan 0.000 0.427 111 Y N 1.393 121.808 120.300 0.191 0.000 2.310 111 Y HA 0.235 4.785 4.550 0.001 0.000 0.326 111 Y C 0.393 176.478 175.900 0.308 0.000 1.151 111 Y CA -0.188 58.076 58.100 0.273 0.000 1.195 111 Y CB 2.080 40.753 38.460 0.355 0.000 1.210 111 Y HN 0.413 nan 8.280 nan 0.000 0.483 112 T N 5.448 120.265 114.554 0.439 0.000 2.812 112 T HA 0.595 4.945 4.350 0.001 0.000 0.282 112 T C -1.077 173.838 174.700 0.359 0.000 0.990 112 T CA -0.576 61.686 62.100 0.270 0.000 0.960 112 T CB 0.302 69.257 68.868 0.145 0.000 0.948 112 T HN 0.492 nan 8.240 nan 0.000 0.438 113 F N 0.000 120.057 119.950 0.177 0.000 2.286 113 F HA 0.000 4.528 4.527 0.001 0.000 0.279 113 F CA 0.000 58.090 58.000 0.151 0.000 1.383 113 F CB 0.000 39.059 39.000 0.099 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574