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 1whp_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPKVTFTVEK GSNEKHLAVL VKYEGDTMAE VELREHGSDE WVAMTKGEGG DATA SEQUENCE VWTFDSEEPL QGPFNFRFLT EKGMKNVFDD VVPEKYTIGA TYAP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.049 0.000 1.182 1 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 2 P HA 0.481 nan 4.420 nan 0.000 0.274 2 P C 0.377 177.606 177.300 -0.118 0.000 1.260 2 P CA -0.452 62.606 63.100 -0.070 0.000 0.793 2 P CB 0.700 32.364 31.700 -0.061 0.000 1.048 3 K N -0.657 119.645 120.400 -0.164 0.000 2.214 3 K HA 0.138 4.458 4.320 0.000 0.000 0.201 3 K C -0.236 176.139 176.600 -0.376 0.000 1.049 3 K CA 0.367 56.486 56.287 -0.281 0.000 0.978 3 K CB 0.338 32.621 32.500 -0.361 0.000 0.842 3 K HN 0.180 nan 8.250 nan 0.000 0.474 4 V N 2.650 122.361 119.914 -0.338 0.000 2.347 4 V HA 0.221 4.341 4.120 0.000 0.000 0.280 4 V C -0.272 175.573 176.094 -0.415 0.000 1.021 4 V CA -0.745 61.308 62.300 -0.412 0.000 0.847 4 V CB 0.998 32.596 31.823 -0.376 0.000 0.990 4 V HN 0.372 nan 8.190 nan 0.000 0.444 5 T N 1.539 115.801 114.554 -0.487 0.000 2.887 5 T HA 0.778 5.128 4.350 0.000 0.000 0.288 5 T C -1.036 173.330 174.700 -0.557 0.000 1.021 5 T CA -0.521 61.370 62.100 -0.348 0.000 1.000 5 T CB 1.607 70.364 68.868 -0.186 0.000 1.034 5 T HN 0.161 nan 8.240 nan 0.000 0.467 6 F N 1.464 121.354 119.950 -0.100 0.000 2.430 6 F HA 0.430 4.958 4.527 0.000 0.000 0.362 6 F C 0.543 176.330 175.800 -0.022 0.000 1.103 6 F CA -0.695 57.222 58.000 -0.138 0.000 1.045 6 F CB 1.828 40.674 39.000 -0.255 0.000 1.276 6 F HN 0.591 nan 8.300 nan 0.000 0.444 7 T N 3.074 117.674 114.554 0.077 0.000 2.767 7 T HA 0.383 4.733 4.350 0.000 0.000 0.288 7 T C -0.073 174.675 174.700 0.080 0.000 0.963 7 T CA -0.549 61.600 62.100 0.081 0.000 1.019 7 T CB 1.468 70.347 68.868 0.018 0.000 0.923 7 T HN 0.145 nan 8.240 nan 0.000 0.468 8 V N 5.028 125.014 119.914 0.120 0.000 2.389 8 V HA 0.160 4.280 4.120 0.000 0.000 0.264 8 V C 0.646 176.782 176.094 0.071 0.000 1.049 8 V CA -0.554 61.775 62.300 0.047 0.000 0.932 8 V CB 0.392 32.229 31.823 0.024 0.000 1.011 8 V HN 0.771 nan 8.190 nan 0.000 0.475 9 E N 3.820 124.049 120.200 0.049 0.000 2.371 9 E HA 0.247 4.597 4.350 0.000 0.000 0.257 9 E C 0.059 176.713 176.600 0.090 0.000 1.134 9 E CA -0.667 55.772 56.400 0.064 0.000 0.919 9 E CB 0.624 30.356 29.700 0.053 0.000 1.025 9 E HN 0.325 nan 8.360 nan 0.000 0.438 10 K N 0.318 120.767 120.400 0.082 0.000 2.447 10 K HA 0.145 4.466 4.320 0.000 0.000 0.281 10 K C 0.843 177.503 176.600 0.101 0.000 1.031 10 K CA 0.890 57.230 56.287 0.088 0.000 1.019 10 K CB 0.464 33.001 32.500 0.062 0.000 0.918 10 K HN 0.828 nan 8.250 nan 0.000 0.476 11 G N 1.917 110.790 108.800 0.121 0.000 2.296 11 G HA2 -0.208 3.752 3.960 0.000 0.000 0.188 11 G HA3 -0.208 3.752 3.960 0.000 0.000 0.188 11 G C 0.047 175.082 174.900 0.224 0.000 1.000 11 G CA -0.209 44.970 45.100 0.132 0.000 0.672 11 G HN 0.509 nan 8.290 nan 0.000 0.483 12 S N 1.060 116.900 115.700 0.233 0.000 2.568 12 S HA 0.524 4.994 4.470 0.000 0.000 0.282 12 S C 0.318 175.085 174.600 0.277 0.000 1.338 12 S CA 0.776 59.137 58.200 0.270 0.000 1.045 12 S CB 1.131 64.463 63.200 0.221 0.000 0.873 12 S HN 1.254 nan 8.310 nan 0.000 0.516 13 N N -0.622 118.251 118.700 0.287 0.000 3.020 13 N HA 0.195 4.935 4.740 0.000 0.000 0.248 13 N C 0.181 175.831 175.510 0.234 0.000 1.480 13 N CA -0.776 52.408 53.050 0.223 0.000 0.874 13 N CB 0.291 38.871 38.487 0.155 0.000 1.433 13 N HN 0.499 nan 8.380 nan 0.000 0.530 14 E N -0.371 119.934 120.200 0.175 0.000 2.219 14 E HA -0.203 4.148 4.350 0.000 0.000 0.198 14 E C 0.464 177.174 176.600 0.183 0.000 0.998 14 E CA 1.234 57.738 56.400 0.174 0.000 0.818 14 E CB -0.145 29.624 29.700 0.115 0.000 0.741 14 E HN 0.576 nan 8.360 nan 0.000 0.477 15 K N -0.539 119.965 120.400 0.173 0.000 2.387 15 K HA 0.133 4.453 4.320 0.000 0.000 0.203 15 K C -0.616 176.112 176.600 0.213 0.000 1.030 15 K CA -0.073 56.314 56.287 0.167 0.000 1.099 15 K CB 0.591 33.161 32.500 0.117 0.000 0.863 15 K HN 0.136 nan 8.250 nan 0.000 0.529 16 H N 0.507 119.641 119.070 0.107 0.000 3.239 16 H HA 0.242 4.799 4.556 0.000 0.000 0.320 16 H C -1.751 173.633 175.328 0.095 0.000 1.074 16 H CA -0.813 55.288 56.048 0.089 0.000 1.553 16 H CB 0.577 30.371 29.762 0.054 0.000 1.752 16 H HN -0.082 nan 8.280 nan 0.000 0.513 17 L N 4.066 125.186 121.223 -0.172 0.000 2.357 17 L HA 0.807 5.147 4.340 0.000 0.000 0.273 17 L C -0.785 175.908 176.870 -0.295 0.000 1.080 17 L CA -0.131 54.577 54.840 -0.220 0.000 0.803 17 L CB 1.096 42.953 42.059 -0.337 0.000 1.174 17 L HN 0.757 nan 8.230 nan 0.000 0.443 18 A N 4.906 127.625 122.820 -0.167 0.000 2.446 18 A HA 0.704 5.024 4.320 0.000 0.000 0.282 18 A C -1.524 176.047 177.584 -0.022 0.000 1.102 18 A CA -0.478 51.518 52.037 -0.067 0.000 0.737 18 A CB 1.098 20.115 19.000 0.029 0.000 1.212 18 A HN 0.475 nan 8.150 nan 0.000 0.434 19 V N 3.050 122.985 119.914 0.035 0.000 2.628 19 V HA 0.445 4.566 4.120 0.000 0.000 0.306 19 V C -0.185 175.971 176.094 0.103 0.000 1.045 19 V CA -0.567 61.752 62.300 0.031 0.000 0.905 19 V CB 2.023 33.814 31.823 -0.053 0.000 0.997 19 V HN 0.811 nan 8.190 nan 0.000 0.436 20 L N 5.195 126.453 121.223 0.059 0.000 2.314 20 L HA 0.442 4.782 4.340 0.000 0.000 0.275 20 L C -0.656 176.208 176.870 -0.009 0.000 1.068 20 L CA -0.368 54.504 54.840 0.053 0.000 0.894 20 L CB 0.984 43.052 42.059 0.015 0.000 1.275 20 L HN 0.478 nan 8.230 nan 0.000 0.432 21 V N 5.056 124.988 119.914 0.030 0.000 2.405 21 V HA 0.223 4.343 4.120 0.000 0.000 0.264 21 V C 0.350 176.305 176.094 -0.232 0.000 1.048 21 V CA -0.302 61.875 62.300 -0.205 0.000 0.966 21 V CB 0.723 32.452 31.823 -0.156 0.000 1.015 21 V HN 0.579 nan 8.190 nan 0.000 0.477 22 K N 3.923 124.118 120.400 -0.341 0.000 2.207 22 K HA 0.501 4.821 4.320 0.000 0.000 0.255 22 K C -1.511 174.929 176.600 -0.266 0.000 0.941 22 K CA -0.869 55.280 56.287 -0.230 0.000 0.825 22 K CB 2.439 34.836 32.500 -0.172 0.000 1.119 22 K HN 0.616 nan 8.250 nan 0.000 0.430 23 Y N 2.879 122.996 120.300 -0.305 0.000 2.445 23 Y HA 0.127 4.677 4.550 0.000 0.000 0.332 23 Y C -0.650 175.157 175.900 -0.155 0.000 1.037 23 Y CA -0.862 57.078 58.100 -0.267 0.000 1.296 23 Y CB 0.789 39.048 38.460 -0.334 0.000 1.099 23 Y HN 0.503 nan 8.280 nan 0.000 0.496 24 E N 3.632 123.783 120.200 -0.082 0.000 2.558 24 E HA 0.235 4.585 4.350 0.000 0.000 0.255 24 E C 1.063 177.736 176.600 0.123 0.000 0.968 24 E CA 1.547 57.937 56.400 -0.017 0.000 0.939 24 E CB 0.572 30.218 29.700 -0.089 0.000 0.921 24 E HN 1.020 nan 8.360 nan 0.000 0.477 25 G N 2.720 111.597 108.800 0.130 0.000 2.175 25 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 25 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 25 G C 0.121 175.105 174.900 0.140 0.000 0.982 25 G CA 0.270 45.459 45.100 0.148 0.000 0.641 25 G HN 0.570 nan 8.290 nan 0.000 0.527 26 D N -1.013 119.460 120.400 0.122 0.000 2.692 26 D HA 0.670 5.310 4.640 0.000 0.000 0.303 26 D C -0.345 175.908 176.300 -0.078 0.000 1.278 26 D CA 0.702 54.662 54.000 -0.067 0.000 0.852 26 D CB 1.303 41.866 40.800 -0.394 0.000 1.375 26 D HN 0.500 nan 8.370 nan 0.000 0.453 27 T N -1.150 113.331 114.554 -0.121 0.000 2.912 27 T HA 0.551 4.901 4.350 0.000 0.000 0.299 27 T C 0.085 174.729 174.700 -0.094 0.000 1.052 27 T CA -0.950 61.108 62.100 -0.070 0.000 0.996 27 T CB 1.277 70.138 68.868 -0.012 0.000 1.070 27 T HN 0.193 nan 8.240 nan 0.000 0.465 28 M N 2.194 121.772 119.600 -0.038 0.000 2.217 28 M HA 0.456 4.936 4.480 0.000 0.000 0.354 28 M C 1.158 177.545 176.300 0.144 0.000 1.225 28 M CA -0.672 54.600 55.300 -0.045 0.000 1.137 28 M CB 0.643 33.203 32.600 -0.066 0.000 1.576 28 M HN 1.027 nan 8.290 nan 0.000 0.461 29 A N 2.435 125.293 122.820 0.062 0.000 2.035 29 A HA 0.254 4.574 4.320 0.000 0.000 0.208 29 A C 0.407 178.105 177.584 0.189 0.000 1.206 29 A CA 0.666 52.785 52.037 0.136 0.000 0.773 29 A CB 0.454 19.490 19.000 0.060 0.000 0.878 29 A HN 0.727 nan 8.150 nan 0.000 0.469 30 E N -1.327 118.853 120.200 -0.034 0.000 2.451 30 E HA 0.485 4.835 4.350 0.000 0.000 0.295 30 E C -2.089 174.274 176.600 -0.395 0.000 0.966 30 E CA -0.283 56.020 56.400 -0.163 0.000 0.808 30 E CB 1.638 31.350 29.700 0.020 0.000 1.242 30 E HN 0.037 nan 8.360 nan 0.000 0.412 31 V N 4.185 123.692 119.914 -0.679 0.000 2.443 31 V HA 0.489 4.609 4.120 0.000 0.000 0.293 31 V C -0.383 175.671 176.094 -0.066 0.000 1.021 31 V CA -0.709 61.350 62.300 -0.402 0.000 0.848 31 V CB 1.555 32.896 31.823 -0.803 0.000 0.998 31 V HN 0.665 nan 8.190 nan 0.000 0.424 32 E N 4.425 124.665 120.200 0.066 0.000 2.222 32 E HA 0.651 5.001 4.350 0.000 0.000 0.272 32 E C -1.060 175.676 176.600 0.228 0.000 0.982 32 E CA -0.754 55.736 56.400 0.151 0.000 0.842 32 E CB 2.601 32.397 29.700 0.161 0.000 1.144 32 E HN 0.430 nan 8.360 nan 0.000 0.397 33 L N 2.119 123.387 121.223 0.075 0.000 2.410 33 L HA 0.545 4.885 4.340 0.000 0.000 0.270 33 L C -1.393 175.264 176.870 -0.355 0.000 0.983 33 L CA -0.637 54.068 54.840 -0.225 0.000 0.822 33 L CB 1.733 43.537 42.059 -0.426 0.000 1.285 33 L HN 0.630 nan 8.230 nan 0.000 0.409 34 R N 3.647 123.767 120.500 -0.634 0.000 2.393 34 R HA 0.440 4.780 4.340 0.000 0.000 0.315 34 R C -0.510 175.459 176.300 -0.550 0.000 0.952 34 R CA -0.470 55.123 56.100 -0.846 0.000 0.842 34 R CB 1.511 30.756 30.300 -1.759 0.000 1.163 34 R HN 0.773 nan 8.270 nan 0.000 0.450 35 E N 1.416 121.404 120.200 -0.354 0.000 2.409 35 E HA -0.064 4.287 4.350 0.000 0.000 0.257 35 E C -0.678 175.759 176.600 -0.272 0.000 1.150 35 E CA -0.249 56.037 56.400 -0.190 0.000 0.942 35 E CB 0.448 30.096 29.700 -0.087 0.000 0.979 35 E HN 0.496 nan 8.360 nan 0.000 0.447 36 H N -0.105 118.740 119.070 -0.376 0.000 2.975 36 H HA 0.159 4.715 4.556 0.000 0.000 0.303 36 H C 0.916 176.102 175.328 -0.237 0.000 1.023 36 H CA 1.259 57.111 56.048 -0.326 0.000 1.473 36 H CB -0.016 29.530 29.762 -0.359 0.000 1.498 36 H HN 0.640 nan 8.280 nan 0.000 0.549 37 G N 3.162 111.577 108.800 -0.642 0.000 2.199 37 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 37 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 37 G C 0.469 175.186 174.900 -0.306 0.000 0.982 37 G CA 0.438 45.225 45.100 -0.521 0.000 0.632 37 G HN 0.933 nan 8.290 nan 0.000 0.529 38 S N -0.516 115.012 115.700 -0.287 0.000 2.672 38 S HA 0.594 5.064 4.470 0.000 0.000 0.276 38 S C 0.738 175.183 174.600 -0.259 0.000 1.207 38 S CA 0.563 58.627 58.200 -0.227 0.000 1.002 38 S CB 1.403 64.474 63.200 -0.215 0.000 0.998 38 S HN 0.135 nan 8.310 nan 0.000 0.542 39 D N 0.461 120.748 120.400 -0.188 0.000 2.407 39 D HA 0.173 4.813 4.640 0.000 0.000 0.208 39 D C 0.103 176.314 176.300 -0.148 0.000 1.083 39 D CA 0.038 53.945 54.000 -0.155 0.000 0.844 39 D CB 0.305 41.064 40.800 -0.068 0.000 0.967 39 D HN 0.699 nan 8.370 nan 0.000 0.506 40 E N 0.369 120.467 120.200 -0.169 0.000 2.283 40 E HA 0.183 4.534 4.350 0.000 0.000 0.278 40 E C -1.039 175.429 176.600 -0.219 0.000 1.027 40 E CA -0.644 55.699 56.400 -0.094 0.000 0.843 40 E CB 0.635 30.308 29.700 -0.045 0.000 1.062 40 E HN 0.028 nan 8.360 nan 0.000 0.401 41 W N 4.957 126.217 121.300 -0.066 0.000 2.329 41 W HA 0.330 4.991 4.660 0.001 0.000 0.312 41 W C -0.736 175.743 176.519 -0.067 0.000 1.054 41 W CA -0.692 56.600 57.345 -0.088 0.000 1.245 41 W CB 1.302 30.718 29.460 -0.073 0.000 1.255 41 W HN 0.248 nan 8.180 nan 0.000 0.436 42 V N 1.645 121.599 119.914 0.067 0.000 2.716 42 V HA 0.849 4.969 4.120 0.000 0.000 0.304 42 V C 0.498 176.660 176.094 0.112 0.000 1.053 42 V CA -1.504 60.839 62.300 0.072 0.000 0.984 42 V CB 0.686 32.495 31.823 -0.023 0.000 1.021 42 V HN 0.592 nan 8.190 nan 0.000 0.467 43 A N 4.180 127.117 122.820 0.196 0.000 2.313 43 A HA 0.796 5.117 4.320 0.000 0.000 0.261 43 A C -0.131 177.636 177.584 0.305 0.000 1.090 43 A CA -0.528 51.635 52.037 0.210 0.000 0.807 43 A CB 0.444 19.565 19.000 0.203 0.000 1.055 43 A HN 0.901 nan 8.150 nan 0.000 0.492 44 M N 0.678 120.474 119.600 0.327 0.000 2.465 44 M HA 0.294 4.774 4.480 0.000 0.000 0.316 44 M C -0.571 176.041 176.300 0.520 0.000 1.121 44 M CA -0.321 55.250 55.300 0.451 0.000 0.934 44 M CB 2.316 35.175 32.600 0.432 0.000 1.692 44 M HN 0.683 nan 8.290 nan 0.000 0.444 45 T N 1.971 116.763 114.554 0.396 0.000 2.884 45 T HA 0.114 4.464 4.350 0.000 0.000 0.298 45 T C 0.130 174.910 174.700 0.132 0.000 0.998 45 T CA -0.283 61.967 62.100 0.249 0.000 1.124 45 T CB 0.481 69.426 68.868 0.128 0.000 0.931 45 T HN 0.476 nan 8.240 nan 0.000 0.531 46 K N 3.126 123.432 120.400 -0.157 0.000 2.083 46 K HA 0.273 4.593 4.320 0.000 0.000 0.246 46 K C 0.980 177.267 176.600 -0.521 0.000 1.160 46 K CA -0.514 55.248 56.287 -0.874 0.000 1.060 46 K CB -0.507 31.433 32.500 -0.932 0.000 1.417 46 K HN 0.770 nan 8.250 nan 0.000 0.329 47 G N 2.275 110.836 108.800 -0.399 0.000 2.583 47 G HA2 0.048 4.008 3.960 0.000 0.000 0.275 47 G HA3 0.048 4.008 3.960 0.000 0.000 0.275 47 G C -0.484 174.250 174.900 -0.275 0.000 1.342 47 G CA -0.451 44.515 45.100 -0.224 0.000 1.030 47 G HN 0.556 nan 8.290 nan 0.000 0.520 48 E N -1.293 118.808 120.200 -0.166 0.000 2.235 48 E HA 0.533 4.883 4.350 0.000 0.000 0.265 48 E C 0.646 177.176 176.600 -0.116 0.000 0.940 48 E CA 0.024 56.330 56.400 -0.157 0.000 0.819 48 E CB 1.453 31.084 29.700 -0.115 0.000 1.206 48 E HN 1.094 nan 8.360 nan 0.000 0.409 49 G N 0.229 108.965 108.800 -0.107 0.000 2.179 49 G HA2 -0.158 3.803 3.960 0.000 0.000 0.220 49 G HA3 -0.158 3.803 3.960 0.000 0.000 0.220 49 G C 0.750 175.607 174.900 -0.072 0.000 0.990 49 G CA 0.169 45.227 45.100 -0.070 0.000 0.646 49 G HN 1.272 nan 8.290 nan 0.000 0.517 50 G N -1.883 106.840 108.800 -0.130 0.000 2.145 50 G HA2 0.122 4.082 3.960 0.000 0.000 0.176 50 G HA3 0.122 4.082 3.960 0.000 0.000 0.176 50 G C 0.109 174.944 174.900 -0.108 0.000 1.013 50 G CA 0.359 45.390 45.100 -0.116 0.000 0.689 50 G HN 1.546 nan 8.290 nan 0.000 0.506 51 V N 0.283 120.082 119.914 -0.192 0.000 2.407 51 V HA 0.663 4.783 4.120 0.000 0.000 0.278 51 V C -0.082 175.895 176.094 -0.196 0.000 1.037 51 V CA -0.483 61.770 62.300 -0.078 0.000 0.900 51 V CB 0.882 32.686 31.823 -0.033 0.000 0.983 51 V HN 0.297 nan 8.190 nan 0.000 0.459 52 W N 3.700 125.018 121.300 0.030 0.000 2.318 52 W HA 0.605 5.265 4.660 0.000 0.000 0.315 52 W C 0.706 177.257 176.519 0.053 0.000 1.033 52 W CA -0.455 56.928 57.345 0.063 0.000 1.275 52 W CB 1.541 31.061 29.460 0.099 0.000 1.250 52 W HN 0.691 nan 8.180 nan 0.000 0.421 53 T N -0.587 114.086 114.554 0.198 0.000 2.893 53 T HA 0.810 5.160 4.350 0.000 0.000 0.279 53 T C -1.316 173.485 174.700 0.167 0.000 0.991 53 T CA -0.638 61.499 62.100 0.061 0.000 0.950 53 T CB 1.896 70.744 68.868 -0.034 0.000 1.223 53 T HN 0.220 nan 8.240 nan 0.000 0.585 54 F N 0.513 120.345 119.950 -0.197 0.000 2.683 54 F HA 0.375 4.903 4.527 0.000 0.000 0.333 54 F C -2.240 173.502 175.800 -0.095 0.000 1.160 54 F CA -0.838 57.114 58.000 -0.080 0.000 1.099 54 F CB 1.354 40.319 39.000 -0.059 0.000 1.344 54 F HN 0.636 nan 8.300 nan 0.000 0.534 55 D N 4.070 124.158 120.400 -0.521 0.000 2.467 55 D HA 0.290 4.930 4.640 0.000 0.000 0.220 55 D C -0.457 175.580 176.300 -0.438 0.000 1.103 55 D CA -0.070 53.807 54.000 -0.205 0.000 0.886 55 D CB 1.579 42.366 40.800 -0.021 0.000 1.025 55 D HN 0.373 nan 8.370 nan 0.000 0.514 56 S N 1.461 117.061 115.700 -0.167 0.000 2.545 56 S HA 0.086 4.557 4.470 0.000 0.000 0.275 56 S C 0.997 175.614 174.600 0.028 0.000 1.299 56 S CA -0.507 57.701 58.200 0.013 0.000 1.048 56 S CB 1.098 64.472 63.200 0.290 0.000 0.938 56 S HN 0.261 nan 8.310 nan 0.000 0.496 57 E N 2.526 122.743 120.200 0.028 0.000 2.502 57 E HA 0.196 4.546 4.350 0.000 0.000 0.194 57 E C -0.099 176.531 176.600 0.050 0.000 1.062 57 E CA 0.521 56.937 56.400 0.028 0.000 0.867 57 E CB 0.260 29.970 29.700 0.016 0.000 0.888 57 E HN 0.692 nan 8.360 nan 0.000 0.510 58 E N -0.924 119.322 120.200 0.076 0.000 2.433 58 E HA 0.370 4.720 4.350 0.000 0.000 0.273 58 E C -2.594 174.069 176.600 0.105 0.000 0.950 58 E CA -2.481 53.966 56.400 0.078 0.000 0.796 58 E CB 1.802 31.547 29.700 0.074 0.000 1.330 58 E HN -0.142 nan 8.360 nan 0.000 0.455 59 P HA 0.089 nan 4.420 nan 0.000 0.273 59 P C -0.860 176.538 177.300 0.162 0.000 1.250 59 P CA -0.069 63.106 63.100 0.126 0.000 0.793 59 P CB 0.493 32.252 31.700 0.098 0.000 1.011 60 L N 0.817 122.174 121.223 0.224 0.000 2.317 60 L HA 0.436 4.776 4.340 0.000 0.000 0.281 60 L C 0.348 177.381 176.870 0.272 0.000 1.024 60 L CA -0.685 54.343 54.840 0.314 0.000 0.810 60 L CB 1.425 43.744 42.059 0.433 0.000 1.240 60 L HN 0.274 nan 8.230 nan 0.000 0.427 61 Q N 1.973 121.842 119.800 0.116 0.000 2.360 61 Q HA 0.487 4.827 4.340 0.000 0.000 0.254 61 Q C -0.089 175.609 176.000 -0.502 0.000 0.975 61 Q CA -0.272 55.478 55.803 -0.088 0.000 0.912 61 Q CB 1.627 30.349 28.738 -0.027 0.000 1.212 61 Q HN 0.687 nan 8.270 nan 0.000 0.452 62 G N 4.073 112.449 108.800 -0.706 0.000 2.580 62 G HA2 0.502 4.463 3.960 0.000 0.000 0.278 62 G HA3 0.502 4.463 3.960 0.000 0.000 0.278 62 G C -2.492 171.961 174.900 -0.745 0.000 1.212 62 G CA -1.445 42.963 45.100 -1.154 0.000 0.939 62 G HN 0.604 nan 8.290 nan 0.000 0.513 63 P HA 0.306 nan 4.420 nan 0.000 0.274 63 P C -0.871 176.069 177.300 -0.600 0.000 1.237 63 P CA -0.284 62.512 63.100 -0.507 0.000 0.793 63 P CB 0.559 32.094 31.700 -0.274 0.000 0.977 64 F N 0.548 120.401 119.950 -0.162 0.000 2.399 64 F HA 0.348 4.875 4.527 0.000 0.000 0.334 64 F C 1.100 176.656 175.800 -0.406 0.000 1.097 64 F CA -0.194 57.597 58.000 -0.347 0.000 1.076 64 F CB 0.741 39.458 39.000 -0.472 0.000 1.162 64 F HN 0.109 nan 8.300 nan 0.000 0.495 65 N N 2.803 121.273 118.700 -0.385 0.000 2.400 65 N HA 0.444 5.184 4.740 0.000 0.000 0.288 65 N C -1.521 173.716 175.510 -0.455 0.000 1.024 65 N CA -0.364 52.512 53.050 -0.290 0.000 0.894 65 N CB 1.795 40.104 38.487 -0.298 0.000 1.173 65 N HN 0.303 nan 8.380 nan 0.000 0.487 66 F N 0.663 120.644 119.950 0.052 0.000 2.546 66 F HA 0.513 5.040 4.527 0.000 0.000 0.320 66 F C 0.543 176.475 175.800 0.220 0.000 1.076 66 F CA -0.930 57.145 58.000 0.124 0.000 0.928 66 F CB 2.044 41.001 39.000 -0.072 0.000 1.189 66 F HN 0.230 nan 8.300 nan 0.000 0.465 67 R N 2.964 123.656 120.500 0.321 0.000 2.621 67 R HA 0.694 5.035 4.340 0.000 0.000 0.284 67 R C -2.096 174.174 176.300 -0.050 0.000 0.998 67 R CA -0.530 55.522 56.100 -0.080 0.000 0.895 67 R CB 1.481 31.518 30.300 -0.438 0.000 1.195 67 R HN 0.588 nan 8.270 nan 0.000 0.450 68 F N 2.037 122.023 119.950 0.059 0.000 2.643 68 F HA 0.637 5.164 4.527 0.000 0.000 0.314 68 F C -1.861 173.896 175.800 -0.072 0.000 1.096 68 F CA -1.609 56.363 58.000 -0.046 0.000 0.953 68 F CB 1.013 39.982 39.000 -0.053 0.000 1.345 68 F HN 0.284 nan 8.300 nan 0.000 0.468 69 L N 2.415 123.754 121.223 0.192 0.000 2.333 69 L HA 0.722 5.062 4.340 0.000 0.000 0.280 69 L C -0.013 176.881 176.870 0.040 0.000 1.004 69 L CA -0.085 54.808 54.840 0.088 0.000 0.820 69 L CB 1.433 43.502 42.059 0.016 0.000 1.247 69 L HN 1.026 nan 8.230 nan 0.000 0.416 70 T N 0.145 114.694 114.554 -0.007 0.000 2.912 70 T HA 0.356 4.707 4.350 0.000 0.000 0.280 70 T C 0.738 175.393 174.700 -0.074 0.000 0.989 70 T CA -0.483 61.543 62.100 -0.124 0.000 0.995 70 T CB 0.864 69.556 68.868 -0.293 0.000 1.077 70 T HN 0.698 nan 8.240 nan 0.000 0.531 71 E N 0.076 120.233 120.200 -0.072 0.000 2.338 71 E HA -0.077 4.273 4.350 0.000 0.000 0.197 71 E C 1.410 177.986 176.600 -0.040 0.000 1.007 71 E CA 0.734 57.114 56.400 -0.034 0.000 0.849 71 E CB -0.002 29.688 29.700 -0.017 0.000 0.774 71 E HN 0.617 nan 8.360 nan 0.000 0.506 72 K N -0.401 119.959 120.400 -0.068 0.000 2.417 72 K HA 0.093 4.413 4.320 0.000 0.000 0.196 72 K C 0.861 177.435 176.600 -0.042 0.000 1.023 72 K CA 0.406 56.661 56.287 -0.053 0.000 1.122 72 K CB 0.869 33.330 32.500 -0.064 0.000 0.850 72 K HN 0.191 nan 8.250 nan 0.000 0.521 73 G N 1.193 109.968 108.800 -0.040 0.000 2.157 73 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 73 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 73 G C 0.082 174.968 174.900 -0.023 0.000 0.979 73 G CA -0.370 44.715 45.100 -0.025 0.000 0.650 73 G HN 0.101 nan 8.290 nan 0.000 0.529 74 M N 0.669 120.244 119.600 -0.041 0.000 2.143 74 M HA 0.345 4.825 4.480 0.000 0.000 0.348 74 M C 0.345 176.676 176.300 0.052 0.000 1.375 74 M CA 0.194 55.486 55.300 -0.014 0.000 1.124 74 M CB 0.942 33.487 32.600 -0.091 0.000 1.669 74 M HN 0.267 nan 8.290 nan 0.000 0.469 75 K N 4.260 124.682 120.400 0.037 0.000 2.507 75 K HA 0.423 4.743 4.320 0.000 0.000 0.253 75 K C -1.256 175.310 176.600 -0.057 0.000 0.969 75 K CA -0.315 55.977 56.287 0.008 0.000 0.908 75 K CB 0.997 33.467 32.500 -0.051 0.000 1.127 75 K HN 0.638 nan 8.250 nan 0.000 0.437 76 N N 1.078 119.704 118.700 -0.123 0.000 2.381 76 N HA 0.517 5.257 4.740 0.000 0.000 0.294 76 N C -1.593 173.629 175.510 -0.480 0.000 1.216 76 N CA -0.834 52.050 53.050 -0.276 0.000 0.803 76 N CB 2.276 40.669 38.487 -0.157 0.000 1.372 76 N HN 0.047 nan 8.380 nan 0.000 0.500 77 V N 1.305 120.924 119.914 -0.492 0.000 2.680 77 V HA 0.549 4.669 4.120 0.000 0.000 0.309 77 V C -1.410 174.383 176.094 -0.502 0.000 1.052 77 V CA -0.575 61.518 62.300 -0.344 0.000 0.908 77 V CB 1.193 32.891 31.823 -0.209 0.000 1.001 77 V HN 0.541 nan 8.190 nan 0.000 0.431 78 F N 1.985 121.940 119.950 0.009 0.000 2.612 78 F HA 0.465 4.992 4.527 0.000 0.000 0.332 78 F C -0.043 175.797 175.800 0.067 0.000 1.167 78 F CA -0.757 57.282 58.000 0.064 0.000 0.970 78 F CB 1.631 40.702 39.000 0.118 0.000 1.234 78 F HN 0.409 nan 8.300 nan 0.000 0.453 79 D N 3.093 123.592 120.400 0.166 0.000 2.210 79 D HA 0.187 4.827 4.640 0.000 0.000 0.249 79 D C -0.371 175.981 176.300 0.086 0.000 1.062 79 D CA 0.041 54.096 54.000 0.092 0.000 0.891 79 D CB 1.125 41.953 40.800 0.047 0.000 1.186 79 D HN 0.497 nan 8.370 nan 0.000 0.432 80 D N 0.694 121.108 120.400 0.023 0.000 2.803 80 D HA -0.148 4.492 4.640 0.000 0.000 0.233 80 D C 1.176 177.503 176.300 0.045 0.000 1.182 80 D CA 0.512 54.515 54.000 0.005 0.000 0.726 80 D CB -0.920 39.877 40.800 -0.006 0.000 0.987 80 D HN 0.287 nan 8.370 nan 0.000 0.412 81 V N -3.477 116.478 119.914 0.068 0.000 3.565 81 V HA 0.187 4.307 4.120 0.000 0.000 0.260 81 V C 0.873 176.960 176.094 -0.012 0.000 1.231 81 V CA 0.197 62.527 62.300 0.050 0.000 1.100 81 V CB 0.810 32.601 31.823 -0.054 0.000 0.807 81 V HN 0.080 nan 8.190 nan 0.000 0.454 82 V N 4.584 124.507 119.914 0.016 0.000 2.304 82 V HA 0.446 4.566 4.120 0.000 0.000 0.278 82 V C -2.202 173.873 176.094 -0.033 0.000 1.018 82 V CA -1.786 60.428 62.300 -0.142 0.000 0.814 82 V CB 1.484 33.370 31.823 0.104 0.000 1.021 82 V HN 0.291 nan 8.190 nan 0.000 0.440 83 P HA 0.048 nan 4.420 nan 0.000 0.271 83 P C 0.753 178.044 177.300 -0.016 0.000 1.244 83 P CA 0.051 63.086 63.100 -0.108 0.000 0.793 83 P CB 1.540 33.192 31.700 -0.080 0.000 0.984 84 E N 0.492 120.619 120.200 -0.121 0.000 2.106 84 E HA -0.148 4.202 4.350 0.000 0.000 0.192 84 E C 0.412 176.992 176.600 -0.034 0.000 0.984 84 E CA 1.036 57.384 56.400 -0.088 0.000 0.806 84 E CB -0.041 29.552 29.700 -0.177 0.000 0.750 84 E HN 0.381 nan 8.360 nan 0.000 0.458 85 K N 1.520 121.886 120.400 -0.057 0.000 2.765 85 K HA 0.091 4.411 4.320 0.000 0.000 0.246 85 K C -0.890 175.692 176.600 -0.029 0.000 1.254 85 K CA -0.409 55.823 56.287 -0.092 0.000 1.219 85 K CB -0.050 32.420 32.500 -0.051 0.000 1.747 85 K HN 0.169 nan 8.250 nan 0.000 0.372 86 Y N -0.851 119.482 120.300 0.055 0.000 2.326 86 Y HA 0.250 4.801 4.550 0.001 0.000 0.333 86 Y C 0.535 176.549 175.900 0.189 0.000 1.240 86 Y CA -1.043 57.120 58.100 0.106 0.000 1.365 86 Y CB 0.445 38.919 38.460 0.024 0.000 1.289 86 Y HN 0.073 nan 8.280 nan 0.000 0.548 87 T N 1.738 116.569 114.554 0.462 0.000 2.855 87 T HA 0.571 4.922 4.350 0.000 0.000 0.281 87 T C -0.456 174.471 174.700 0.379 0.000 1.007 87 T CA -0.821 61.446 62.100 0.278 0.000 1.009 87 T CB 0.735 69.706 68.868 0.171 0.000 0.983 87 T HN 0.580 nan 8.240 nan 0.000 0.455 88 I N 3.210 123.961 120.570 0.301 0.000 2.754 88 I HA 0.409 4.579 4.170 0.000 0.000 0.285 88 I C 1.773 177.988 176.117 0.163 0.000 1.166 88 I CA 1.527 62.983 61.300 0.260 0.000 1.417 88 I CB 0.414 38.536 38.000 0.204 0.000 1.382 88 I HN 1.134 nan 8.210 nan 0.000 0.588 89 G N 3.661 112.539 108.800 0.131 0.000 2.304 89 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 89 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 89 G C 0.540 175.467 174.900 0.044 0.000 1.014 89 G CA 0.053 45.197 45.100 0.073 0.000 0.619 89 G HN 1.077 nan 8.290 nan 0.000 0.525 90 A N 0.479 123.337 122.820 0.063 0.000 2.425 90 A HA 0.616 4.936 4.320 0.000 0.000 0.249 90 A C 0.582 178.084 177.584 -0.136 0.000 1.084 90 A CA 1.327 53.316 52.037 -0.079 0.000 0.781 90 A CB 0.338 19.258 19.000 -0.134 0.000 1.019 90 A HN 0.807 nan 8.150 nan 0.000 0.490 91 T N 2.610 117.006 114.554 -0.264 0.000 2.771 91 T HA 0.497 4.847 4.350 0.000 0.000 0.281 91 T C -1.102 173.402 174.700 -0.326 0.000 0.982 91 T CA 0.291 62.290 62.100 -0.168 0.000 0.978 91 T CB 0.166 68.970 68.868 -0.106 0.000 0.930 91 T HN 0.391 nan 8.240 nan 0.000 0.447 92 Y N 1.545 121.894 120.300 0.080 0.000 2.328 92 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 92 Y C 0.240 176.219 175.900 0.131 0.000 0.966 92 Y CA -0.986 57.178 58.100 0.107 0.000 1.136 92 Y CB 1.445 39.981 38.460 0.126 0.000 1.170 92 Y HN 0.773 nan 8.280 nan 0.000 0.470 93 A N 5.369 128.307 122.820 0.197 0.000 2.359 93 A HA 0.728 5.048 4.320 0.000 0.000 0.303 93 A C -2.239 175.437 177.584 0.154 0.000 1.066 93 A CA -1.462 50.662 52.037 0.144 0.000 0.730 93 A CB 0.501 19.524 19.000 0.038 0.000 1.211 93 A HN 0.594 nan 8.150 nan 0.000 0.439 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.225 63.100 0.208 0.000 0.800 94 P CB 0.000 31.904 31.700 0.340 0.000 0.726