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 1hia_1_X DATA FIRST_RESID 16 DATA SEQUENCE IIGGRECEKN SHPWQVAIYH YXSSFQcGGV LVNPKWVLTA AHcKNDNYEV DATA SEQUENCE WLXGRHNLFE NENTAQFFGV TADFPHPGFS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 17 I N 3.761 124.330 120.570 -0.003 0.000 2.440 17 I HA 0.407 4.578 4.170 0.001 0.000 0.294 17 I C 1.488 177.604 176.117 -0.002 0.000 0.995 17 I CA 0.181 61.479 61.300 -0.002 0.000 1.306 17 I CB 0.979 38.981 38.000 0.003 0.000 1.407 17 I HN 0.897 nan 8.210 nan 0.000 0.501 18 G N 4.196 112.994 108.800 -0.003 0.000 2.258 18 G HA2 -0.198 3.763 3.960 0.001 0.000 0.274 18 G HA3 -0.198 3.763 3.960 0.001 0.000 0.274 18 G C 0.581 175.480 174.900 -0.001 0.000 1.021 18 G CA 0.528 45.627 45.100 -0.001 0.000 0.798 18 G HN 1.057 nan 8.290 nan 0.000 0.507 19 G N -0.651 108.146 108.800 -0.005 0.000 2.890 19 G HA2 0.916 4.877 3.960 0.001 0.000 0.189 19 G HA3 0.916 4.877 3.960 0.001 0.000 0.189 19 G C 0.003 174.899 174.900 -0.007 0.000 1.342 19 G CA -0.219 44.880 45.100 -0.003 0.000 1.026 19 G HN 1.182 nan 8.290 nan 0.000 0.579 20 R N -0.919 119.576 120.500 -0.008 0.000 2.716 20 R HA 0.413 4.754 4.340 0.001 0.000 0.271 20 R C -1.028 175.264 176.300 -0.013 0.000 1.028 20 R CA -0.796 55.299 56.100 -0.008 0.000 0.883 20 R CB 1.181 31.484 30.300 0.005 0.000 1.250 20 R HN 0.546 nan 8.270 nan 0.000 0.465 21 E N 1.279 121.472 120.200 -0.012 0.000 2.529 21 E HA 0.019 4.370 4.350 0.001 0.000 0.259 21 E C -0.510 176.117 176.600 0.045 0.000 0.966 21 E CA -0.253 56.143 56.400 -0.007 0.000 0.937 21 E CB 0.476 30.198 29.700 0.037 0.000 0.923 21 E HN 0.488 nan 8.360 nan 0.000 0.468 22 C N 4.360 123.689 119.300 0.048 0.000 2.595 22 C HA 0.181 4.641 4.460 0.001 0.000 0.384 22 C C 0.159 175.299 174.990 0.249 0.000 1.289 22 C CA -0.728 58.369 59.018 0.132 0.000 2.372 22 C CB 0.142 27.962 27.740 0.132 0.000 2.593 22 C HN 0.746 nan 8.230 nan 0.000 0.639 23 E N 0.684 120.993 120.200 0.181 0.000 2.415 23 E HA 0.025 4.375 4.350 0.001 0.000 0.263 23 E C 0.931 177.612 176.600 0.135 0.000 0.995 23 E CA 0.314 56.783 56.400 0.116 0.000 0.915 23 E CB 0.281 30.015 29.700 0.057 0.000 0.951 23 E HN 0.451 nan 8.360 nan 0.000 0.449 24 K N 2.339 122.717 120.400 -0.037 0.000 2.520 24 K HA -0.175 4.145 4.320 0.001 0.000 0.198 24 K C 0.636 177.101 176.600 -0.224 0.000 1.045 24 K CA 1.147 57.271 56.287 -0.271 0.000 0.934 24 K CB -0.137 32.058 32.500 -0.509 0.000 0.766 24 K HN 0.451 nan 8.250 nan 0.000 0.483 25 N N -1.033 117.558 118.700 -0.181 0.000 2.241 25 N HA -0.025 4.716 4.740 0.001 0.000 0.238 25 N C 0.194 175.564 175.510 -0.233 0.000 1.244 25 N CA -0.008 52.898 53.050 -0.241 0.000 0.880 25 N CB 0.619 39.020 38.487 -0.143 0.000 1.179 25 N HN -0.028 nan 8.380 nan 0.000 0.513 26 S N -0.328 115.263 115.700 -0.182 0.000 2.575 26 S HA 0.102 4.573 4.470 0.001 0.000 0.237 26 S C 0.062 174.549 174.600 -0.189 0.000 0.975 26 S CA -0.311 57.848 58.200 -0.069 0.000 0.960 26 S CB -0.940 62.311 63.200 0.086 0.000 0.822 26 S HN 0.606 nan 8.310 nan 0.000 0.472 27 H N -1.752 116.993 119.070 -0.542 0.000 3.074 27 H HA 0.423 4.979 4.556 0.001 0.000 0.227 27 H C -2.391 172.195 175.328 -1.237 0.000 1.365 27 H CA -1.085 54.178 56.048 -1.307 0.000 1.078 27 H CB -0.359 29.025 29.762 -0.631 0.000 2.347 27 H HN 0.097 nan 8.280 nan 0.000 0.567 28 P HA -0.141 nan 4.420 nan 0.000 0.228 28 P C 0.424 177.483 177.300 -0.400 0.000 1.151 28 P CA 0.934 63.660 63.100 -0.625 0.000 0.770 28 P CB -0.065 31.392 31.700 -0.405 0.000 0.786 29 W N -0.503 120.844 121.300 0.078 0.000 3.278 29 W HA 0.372 5.032 4.660 0.000 0.000 0.308 29 W C 0.395 176.972 176.519 0.097 0.000 1.253 29 W CA -0.648 56.739 57.345 0.071 0.000 1.759 29 W CB -0.922 28.567 29.460 0.049 0.000 1.093 29 W HN 0.006 nan 8.180 nan 0.000 0.648 30 Q N 2.357 122.315 119.800 0.263 0.000 2.288 30 Q HA 0.363 4.703 4.340 0.001 0.000 0.254 30 Q C -0.751 175.392 176.000 0.238 0.000 0.932 30 Q CA 0.195 56.196 55.803 0.329 0.000 0.902 30 Q CB 1.623 30.509 28.738 0.245 0.000 1.203 30 Q HN -0.042 nan 8.270 nan 0.000 0.415 31 V N 2.508 122.557 119.914 0.226 0.000 2.715 31 V HA 0.860 4.981 4.120 0.001 0.000 0.310 31 V C -0.695 175.544 176.094 0.241 0.000 1.054 31 V CA -0.768 61.659 62.300 0.212 0.000 0.928 31 V CB 1.757 33.664 31.823 0.139 0.000 1.007 31 V HN 0.893 nan 8.190 nan 0.000 0.437 32 A N 4.844 127.869 122.820 0.342 0.000 2.303 32 A HA 0.888 5.208 4.320 0.001 0.000 0.320 32 A C -0.824 176.963 177.584 0.339 0.000 1.192 32 A CA -0.442 51.852 52.037 0.427 0.000 0.821 32 A CB 0.538 19.969 19.000 0.719 0.000 1.188 32 A HN 0.750 nan 8.150 nan 0.000 0.492 33 I N 2.874 123.427 120.570 -0.029 0.000 2.410 33 I HA 0.347 4.517 4.170 0.001 0.000 0.286 33 I C -1.180 174.891 176.117 -0.075 0.000 1.009 33 I CA -0.395 60.931 61.300 0.043 0.000 1.111 33 I CB 1.211 39.185 38.000 -0.043 0.000 1.262 33 I HN 0.622 nan 8.210 nan 0.000 0.443 34 Y N 3.995 124.362 120.300 0.113 0.000 2.488 34 Y HA 0.413 4.964 4.550 0.001 0.000 0.325 34 Y C 0.282 176.266 175.900 0.140 0.000 1.204 34 Y CA -0.644 57.549 58.100 0.155 0.000 1.229 34 Y CB 1.107 39.763 38.460 0.326 0.000 1.274 34 Y HN 0.433 nan 8.280 nan 0.000 0.493 35 H N 2.908 122.081 119.070 0.172 0.000 2.860 35 H HA 0.246 4.802 4.556 0.001 0.000 0.312 35 H C -1.098 174.306 175.328 0.126 0.000 0.995 35 H CA -0.737 55.297 56.048 -0.024 0.000 1.311 35 H CB 0.185 29.897 29.762 -0.083 0.000 1.478 35 H HN 0.720 nan 8.280 nan 0.000 0.508 39 S N 1.373 117.342 115.700 0.449 0.000 2.437 39 S HA 0.695 5.165 4.470 0.001 0.000 0.305 39 S C -0.643 174.126 174.600 0.281 0.000 1.109 39 S CA -0.551 57.866 58.200 0.361 0.000 1.099 39 S CB 0.406 63.768 63.200 0.271 0.000 1.004 39 S HN 0.431 nan 8.310 nan 0.000 0.475 40 F N 4.604 124.501 119.950 -0.088 0.000 2.495 40 F HA 0.268 4.795 4.527 0.001 0.000 0.365 40 F C 1.218 176.929 175.800 -0.149 0.000 1.090 40 F CA 0.568 58.258 58.000 -0.516 0.000 1.235 40 F CB 0.671 39.399 39.000 -0.453 0.000 1.119 40 F HN 0.754 nan 8.300 nan 0.000 0.562 41 Q N 3.581 122.996 119.800 -0.641 0.000 2.644 41 Q HA 0.238 4.579 4.340 0.001 0.000 0.220 41 Q C -0.456 175.307 176.000 -0.395 0.000 0.866 41 Q CA 0.408 56.019 55.803 -0.319 0.000 0.915 41 Q CB 0.942 29.584 28.738 -0.160 0.000 1.191 41 Q HN 0.649 nan 8.270 nan 0.000 0.641 42 c N -1.096 117.132 118.600 -0.621 0.000 3.323 42 c HA 0.770 5.340 4.570 0.001 0.000 0.324 42 c C 0.365 174.207 174.090 -0.414 0.000 1.428 42 c CA -0.987 55.117 56.329 -0.374 0.000 1.368 42 c CB 1.247 43.628 42.510 -0.214 0.000 1.731 42 c HN 0.558 nan 8.230 nan 0.000 0.455 43 G N -0.637 108.105 108.800 -0.097 0.000 2.613 43 G HA2 0.820 4.781 3.960 0.001 0.000 0.303 43 G HA3 0.820 4.781 3.960 0.001 0.000 0.303 43 G C -0.371 174.533 174.900 0.008 0.000 1.312 43 G CA 0.117 45.240 45.100 0.039 0.000 1.036 43 G HN 1.375 nan 8.290 nan 0.000 0.513 44 G N -2.553 106.286 108.800 0.066 0.000 2.548 44 G HA2 0.580 4.540 3.960 0.001 0.000 0.301 44 G HA3 0.580 4.540 3.960 0.001 0.000 0.301 44 G C -1.977 172.989 174.900 0.111 0.000 1.349 44 G CA -0.269 44.858 45.100 0.045 0.000 0.792 44 G HN 1.075 nan 8.290 nan 0.000 0.481 45 V N -0.029 119.938 119.914 0.089 0.000 2.876 45 V HA 0.555 4.676 4.120 0.001 0.000 0.312 45 V C -0.864 175.298 176.094 0.114 0.000 1.085 45 V CA -0.780 61.604 62.300 0.141 0.000 0.945 45 V CB 1.963 33.822 31.823 0.060 0.000 1.017 45 V HN 0.730 nan 8.190 nan 0.000 0.428 46 L N 3.728 125.053 121.223 0.170 0.000 2.295 46 L HA 0.385 4.725 4.340 0.001 0.000 0.288 46 L C 0.710 177.640 176.870 0.100 0.000 1.079 46 L CA 0.715 55.626 54.840 0.117 0.000 0.830 46 L CB 1.181 43.317 42.059 0.129 0.000 1.200 46 L HN 0.564 nan 8.230 nan 0.000 0.438 47 V N 5.020 124.974 119.914 0.067 0.000 3.174 47 V HA 0.255 4.375 4.120 0.001 0.000 0.254 47 V C 0.463 176.577 176.094 0.033 0.000 1.120 47 V CA 0.742 63.059 62.300 0.028 0.000 1.114 47 V CB -0.281 31.537 31.823 -0.009 0.000 0.756 47 V HN 0.976 nan 8.190 nan 0.000 0.467 48 N N -1.939 116.810 118.700 0.082 0.000 2.710 48 N HA 0.403 5.143 4.740 0.001 0.000 0.257 48 N C -2.631 172.936 175.510 0.094 0.000 1.327 48 N CA -0.951 52.158 53.050 0.098 0.000 0.861 48 N CB 2.141 40.723 38.487 0.157 0.000 1.532 48 N HN -0.293 nan 8.380 nan 0.000 0.499 49 P HA -0.085 nan 4.420 nan 0.000 0.219 49 P C 0.246 177.486 177.300 -0.099 0.000 1.146 49 P CA 1.293 64.385 63.100 -0.014 0.000 0.808 49 P CB 0.253 31.956 31.700 0.006 0.000 0.779 50 K N -2.729 117.657 120.400 -0.024 0.000 2.358 50 K HA 0.079 4.400 4.320 0.001 0.000 0.200 50 K C -0.666 175.698 176.600 -0.392 0.000 1.030 50 K CA -0.095 56.059 56.287 -0.222 0.000 1.097 50 K CB 0.369 32.763 32.500 -0.177 0.000 0.862 50 K HN 0.045 nan 8.250 nan 0.000 0.534 51 W N -0.042 121.175 121.300 -0.139 0.000 2.915 51 W HA 0.407 5.067 4.660 0.001 0.000 0.337 51 W C -1.027 175.423 176.519 -0.115 0.000 1.102 51 W CA -0.709 56.566 57.345 -0.116 0.000 1.224 51 W CB 1.552 30.957 29.460 -0.092 0.000 1.416 51 W HN -0.435 nan 8.180 nan 0.000 0.503 52 V N 4.289 124.269 119.914 0.110 0.000 2.540 52 V HA 0.431 4.552 4.120 0.001 0.000 0.302 52 V C -0.847 175.277 176.094 0.050 0.000 1.035 52 V CA -1.038 61.284 62.300 0.037 0.000 0.873 52 V CB 1.583 33.375 31.823 -0.051 0.000 0.992 52 V HN 0.374 nan 8.190 nan 0.000 0.428 53 L N 4.735 125.977 121.223 0.031 0.000 2.307 53 L HA 0.848 5.189 4.340 0.001 0.000 0.282 53 L C 0.039 176.891 176.870 -0.031 0.000 1.051 53 L CA 1.050 55.892 54.840 0.002 0.000 0.804 53 L CB 1.721 43.773 42.059 -0.012 0.000 1.197 53 L HN 0.850 nan 8.230 nan 0.000 0.431 54 T N 2.782 117.297 114.554 -0.064 0.000 2.671 54 T HA 0.784 5.135 4.350 0.001 0.000 0.300 54 T C -1.275 173.331 174.700 -0.156 0.000 1.238 54 T CA -0.063 61.973 62.100 -0.106 0.000 1.020 54 T CB 1.107 69.896 68.868 -0.133 0.000 1.503 54 T HN 0.874 nan 8.240 nan 0.000 0.497 55 A N 0.676 123.351 122.820 -0.242 0.000 2.354 55 A HA 0.687 5.008 4.320 0.001 0.000 0.269 55 A C 1.552 178.872 177.584 -0.441 0.000 1.109 55 A CA 0.332 52.159 52.037 -0.349 0.000 0.800 55 A CB 0.076 18.766 19.000 -0.517 0.000 1.045 55 A HN 1.219 nan 8.150 nan 0.000 0.489 56 A N 1.171 123.691 122.820 -0.500 0.000 1.972 56 A HA -0.153 4.167 4.320 0.001 0.000 0.219 56 A C 1.689 178.930 177.584 -0.571 0.000 1.169 56 A CA 1.701 53.383 52.037 -0.591 0.000 0.635 56 A CB -0.944 17.484 19.000 -0.954 0.000 0.810 56 A HN 1.071 nan 8.150 nan 0.000 0.446 57 H N -2.386 116.364 119.070 -0.533 0.000 2.563 57 H HA 0.044 4.601 4.556 0.001 0.000 0.272 57 H C 1.002 176.283 175.328 -0.079 0.000 1.005 57 H CA 1.017 56.951 56.048 -0.190 0.000 1.171 57 H CB -0.599 29.145 29.762 -0.030 0.000 1.351 57 H HN 0.398 nan 8.280 nan 0.000 0.602 58 c N 1.868 120.254 118.600 -0.356 0.000 2.754 58 c HA 0.121 4.692 4.570 0.001 0.000 0.276 58 c C 1.016 175.100 174.090 -0.011 0.000 1.264 58 c CA -0.470 55.743 56.329 -0.193 0.000 1.700 58 c CB -1.144 41.215 42.510 -0.251 0.000 1.885 58 c HN 0.573 nan 8.230 nan 0.000 0.607 59 K N 1.616 122.027 120.400 0.018 0.000 2.270 59 K HA 0.372 4.693 4.320 0.001 0.000 0.276 59 K C -0.510 176.090 176.600 -0.000 0.000 1.023 59 K CA 0.350 56.733 56.287 0.160 0.000 0.955 59 K CB 0.787 33.371 32.500 0.141 0.000 0.975 59 K HN 0.416 nan 8.250 nan 0.000 0.471 60 N N -0.040 118.554 118.700 -0.176 0.000 3.418 60 N HA 0.066 4.807 4.740 0.001 0.000 0.316 60 N C -0.786 174.463 175.510 -0.434 0.000 1.601 60 N CA -0.580 52.237 53.050 -0.388 0.000 0.805 60 N CB 1.313 39.413 38.487 -0.644 0.000 1.873 60 N HN 0.805 nan 8.380 nan 0.000 0.615 61 D N -1.139 119.096 120.400 -0.274 0.000 2.348 61 D HA 0.095 4.736 4.640 0.001 0.000 0.211 61 D C -0.277 175.841 176.300 -0.304 0.000 0.998 61 D CA 0.589 54.485 54.000 -0.174 0.000 0.873 61 D CB 0.045 40.856 40.800 0.019 0.000 0.925 61 D HN 0.331 nan 8.370 nan 0.000 0.524 62 N N -1.185 117.207 118.700 -0.513 0.000 2.371 62 N HA 0.345 5.086 4.740 0.001 0.000 0.280 62 N C -2.133 173.039 175.510 -0.563 0.000 1.084 62 N CA -0.702 52.016 53.050 -0.553 0.000 0.892 62 N CB 1.259 39.191 38.487 -0.926 0.000 1.653 62 N HN -0.093 nan 8.380 nan 0.000 0.480 63 Y N 0.476 120.715 120.300 -0.101 0.000 2.406 63 Y HA 0.432 4.983 4.550 0.001 0.000 0.340 63 Y C -0.567 175.282 175.900 -0.085 0.000 0.975 63 Y CA -0.740 57.320 58.100 -0.066 0.000 1.056 63 Y CB 2.108 40.520 38.460 -0.081 0.000 1.210 63 Y HN 0.332 nan 8.280 nan 0.000 0.448 64 E N 2.415 122.685 120.200 0.116 0.000 2.224 64 E HA 0.627 4.977 4.350 0.001 0.000 0.265 64 E C -1.467 175.081 176.600 -0.085 0.000 0.878 64 E CA -0.897 55.468 56.400 -0.060 0.000 0.759 64 E CB 2.759 32.599 29.700 0.233 0.000 1.164 64 E HN 0.283 nan 8.360 nan 0.000 0.414 65 V N 2.824 122.487 119.914 -0.419 0.000 2.459 65 V HA 0.398 4.518 4.120 0.001 0.000 0.295 65 V C -1.054 174.865 176.094 -0.291 0.000 1.029 65 V CA -0.784 61.402 62.300 -0.190 0.000 0.874 65 V CB 0.874 32.610 31.823 -0.146 0.000 0.985 65 V HN 0.639 nan 8.190 nan 0.000 0.438 66 W N 4.959 126.374 121.300 0.191 0.000 2.532 66 W HA 0.775 5.435 4.660 0.001 0.000 0.321 66 W C -0.432 176.221 176.519 0.223 0.000 1.037 66 W CA -0.280 57.210 57.345 0.242 0.000 1.220 66 W CB 1.552 31.195 29.460 0.305 0.000 1.361 66 W HN 0.359 nan 8.180 nan 0.000 0.468 70 R N -0.423 120.209 120.500 0.219 0.000 2.532 70 R HA 0.672 5.013 4.340 0.001 0.000 0.272 70 R C 0.361 176.820 176.300 0.264 0.000 1.032 70 R CA -0.457 55.764 56.100 0.201 0.000 1.089 70 R CB 1.378 31.785 30.300 0.177 0.000 1.098 70 R HN 0.284 nan 8.270 nan 0.000 0.526 71 H N -0.607 118.524 119.070 0.102 0.000 2.089 71 H HA 0.153 4.709 4.556 0.001 0.000 0.206 71 H C -0.317 174.985 175.328 -0.043 0.000 0.872 71 H CA -0.058 56.046 56.048 0.093 0.000 0.979 71 H CB 0.792 30.623 29.762 0.115 0.000 1.266 71 H HN 0.388 nan 8.280 nan 0.000 0.389 72 N N 1.654 120.391 118.700 0.061 0.000 2.469 72 N HA 0.105 4.846 4.740 0.001 0.000 0.253 72 N C 0.701 176.152 175.510 -0.099 0.000 0.970 72 N CA -0.029 52.985 53.050 -0.060 0.000 0.940 72 N CB 1.131 39.635 38.487 0.028 0.000 1.128 72 N HN 0.397 nan 8.380 nan 0.000 0.503 73 L N 2.391 123.471 121.223 -0.238 0.000 1.973 73 L HA -0.018 4.323 4.340 0.001 0.000 0.208 73 L C 0.653 177.550 176.870 0.046 0.000 1.073 73 L CA 1.045 55.794 54.840 -0.152 0.000 0.746 73 L CB -0.273 41.590 42.059 -0.327 0.000 0.891 73 L HN 0.484 nan 8.230 nan 0.000 0.433 74 F N 1.060 120.972 119.950 -0.062 0.000 2.665 74 F HA 0.167 4.694 4.527 0.001 0.000 0.360 74 F C 0.798 176.570 175.800 -0.047 0.000 1.168 74 F CA 0.133 58.103 58.000 -0.049 0.000 1.366 74 F CB -1.634 37.342 39.000 -0.041 0.000 1.592 74 F HN 0.262 nan 8.300 nan 0.000 0.610 75 E N 0.220 120.475 120.200 0.092 0.000 2.166 75 E HA 0.382 4.733 4.350 0.001 0.000 0.223 75 E C -1.488 175.099 176.600 -0.022 0.000 1.174 75 E CA -0.881 55.539 56.400 0.033 0.000 0.901 75 E CB 1.456 31.173 29.700 0.027 0.000 1.893 75 E HN 0.099 nan 8.360 nan 0.000 0.487 76 N N 0.103 118.789 118.700 -0.024 0.000 2.493 76 N HA 0.244 4.985 4.740 0.001 0.000 0.279 76 N C -2.185 173.320 175.510 -0.009 0.000 1.082 76 N CA -0.157 52.865 53.050 -0.048 0.000 0.963 76 N CB 1.794 40.257 38.487 -0.041 0.000 1.627 76 N HN 0.407 nan 8.380 nan 0.000 0.499 77 E N 0.428 120.632 120.200 0.007 0.000 2.320 77 E HA 0.325 4.676 4.350 0.001 0.000 0.264 77 E C 0.308 176.939 176.600 0.052 0.000 0.923 77 E CA -0.853 55.567 56.400 0.033 0.000 0.796 77 E CB 1.309 31.037 29.700 0.048 0.000 1.262 77 E HN 0.660 nan 8.360 nan 0.000 0.428 78 N N 0.104 118.829 118.700 0.043 0.000 2.494 78 N HA -0.111 4.629 4.740 0.001 0.000 0.182 78 N C 1.075 176.621 175.510 0.061 0.000 1.076 78 N CA 1.124 54.202 53.050 0.046 0.000 0.908 78 N CB -0.121 38.383 38.487 0.027 0.000 0.967 78 N HN 0.479 nan 8.380 nan 0.000 0.449 79 T N -2.413 112.182 114.554 0.068 0.000 3.043 79 T HA 0.351 4.702 4.350 0.001 0.000 0.263 79 T C 1.158 175.939 174.700 0.136 0.000 1.094 79 T CA 0.160 62.308 62.100 0.080 0.000 1.127 79 T CB -0.244 68.658 68.868 0.057 0.000 0.905 79 T HN 0.383 nan 8.240 nan 0.000 0.490 80 A N 1.550 124.475 122.820 0.175 0.000 2.555 80 A HA 0.364 4.684 4.320 0.001 0.000 0.233 80 A C 0.116 177.885 177.584 0.309 0.000 1.060 80 A CA 0.007 52.223 52.037 0.299 0.000 0.759 80 A CB -0.006 19.204 19.000 0.350 0.000 0.995 80 A HN 0.601 nan 8.150 nan 0.000 0.506 81 Q N 0.413 120.441 119.800 0.380 0.000 2.275 81 Q HA 0.381 4.722 4.340 0.001 0.000 0.258 81 Q C -1.542 174.523 176.000 0.109 0.000 0.960 81 Q CA -0.266 55.675 55.803 0.230 0.000 0.801 81 Q CB 2.167 31.131 28.738 0.376 0.000 1.302 81 Q HN 0.701 nan 8.270 nan 0.000 0.433 82 F N 2.974 122.638 119.950 -0.476 0.000 2.399 82 F HA 0.714 5.241 4.527 0.001 0.000 0.334 82 F C -1.416 173.836 175.800 -0.912 0.000 1.097 82 F CA -0.320 57.142 58.000 -0.897 0.000 1.076 82 F CB 0.648 38.921 39.000 -1.211 0.000 1.162 82 F HN 0.421 nan 8.300 nan 0.000 0.495 83 F N 2.116 121.209 119.950 -1.429 0.000 2.662 83 F HA 0.676 5.203 4.527 0.001 0.000 0.312 83 F C 0.281 175.419 175.800 -1.104 0.000 1.113 83 F CA -0.890 56.558 58.000 -0.921 0.000 0.951 83 F CB 1.785 40.495 39.000 -0.484 0.000 1.344 83 F HN 0.658 nan 8.300 nan 0.000 0.462 84 G N 0.219 108.812 108.800 -0.344 0.000 2.511 84 G HA2 0.622 4.582 3.960 0.001 0.000 0.318 84 G HA3 0.622 4.582 3.960 0.001 0.000 0.318 84 G C -1.911 172.918 174.900 -0.118 0.000 1.210 84 G CA -0.846 44.123 45.100 -0.219 0.000 0.969 84 G HN 0.449 nan 8.290 nan 0.000 0.484 85 V N 0.891 120.766 119.914 -0.064 0.000 2.394 85 V HA 0.283 4.404 4.120 0.001 0.000 0.282 85 V C 1.362 177.420 176.094 -0.060 0.000 1.031 85 V CA 0.123 62.364 62.300 -0.097 0.000 0.881 85 V CB 1.188 32.928 31.823 -0.138 0.000 0.982 85 V HN 1.001 nan 8.190 nan 0.000 0.451 86 T N 1.105 115.591 114.554 -0.113 0.000 3.054 86 T HA 0.437 4.788 4.350 0.001 0.000 0.259 86 T C 0.540 175.178 174.700 -0.104 0.000 1.092 86 T CA 0.620 62.668 62.100 -0.087 0.000 1.121 86 T CB 0.355 69.171 68.868 -0.088 0.000 0.912 86 T HN 1.000 nan 8.240 nan 0.000 0.489 87 A N 2.129 124.852 122.820 -0.163 0.000 2.540 87 A HA 0.585 4.906 4.320 0.001 0.000 0.297 87 A C -1.935 175.444 177.584 -0.342 0.000 1.056 87 A CA -0.993 50.884 52.037 -0.266 0.000 0.700 87 A CB 1.350 20.207 19.000 -0.238 0.000 1.280 87 A HN 0.360 nan 8.150 nan 0.000 0.398 88 D N 0.414 120.543 120.400 -0.452 0.000 2.498 88 D HA 0.629 5.270 4.640 0.001 0.000 0.247 88 D C -1.385 174.632 176.300 -0.473 0.000 1.070 88 D CA -0.396 53.408 54.000 -0.326 0.000 0.842 88 D CB 1.172 41.839 40.800 -0.221 0.000 1.361 88 D HN 0.184 nan 8.370 nan 0.000 0.484 89 F N 1.775 121.747 119.950 0.037 0.000 2.443 89 F HA 0.301 4.828 4.527 0.001 0.000 0.369 89 F C -1.743 174.071 175.800 0.023 0.000 1.090 89 F CA -1.437 56.593 58.000 0.050 0.000 1.129 89 F CB 1.259 40.312 39.000 0.090 0.000 1.367 89 F HN 0.058 nan 8.300 nan 0.000 0.465 90 P HA 0.088 nan 4.420 nan 0.000 0.276 90 P C -0.547 176.841 177.300 0.147 0.000 1.244 90 P CA -0.311 62.855 63.100 0.109 0.000 0.801 90 P CB 0.913 32.669 31.700 0.094 0.000 1.006 91 H N 3.466 122.588 119.070 0.087 0.000 2.929 91 H HA 0.021 4.577 4.556 0.001 0.000 0.317 91 H C -1.083 174.323 175.328 0.129 0.000 1.031 91 H CA -0.952 55.155 56.048 0.098 0.000 1.466 91 H CB 0.879 30.694 29.762 0.088 0.000 1.482 91 H HN 0.253 nan 8.280 nan 0.000 0.561 92 P HA -0.150 nan 4.420 nan 0.000 0.218 92 P C 1.131 178.517 177.300 0.144 0.000 1.146 92 P CA 1.618 64.700 63.100 -0.030 0.000 0.820 92 P CB -0.036 31.581 31.700 -0.139 0.000 0.778 93 G N -1.873 107.164 108.800 0.395 0.000 3.042 93 G HA2 0.013 3.974 3.960 0.001 0.000 0.212 93 G HA3 0.013 3.974 3.960 0.001 0.000 0.212 93 G C 0.117 175.167 174.900 0.249 0.000 1.166 93 G CA -0.376 44.915 45.100 0.318 0.000 0.767 93 G HN 0.234 nan 8.290 nan 0.000 0.546 94 F N 2.327 122.382 119.950 0.174 0.000 2.429 94 F HA 0.485 5.012 4.527 0.001 0.000 0.348 94 F C 0.666 176.510 175.800 0.073 0.000 1.109 94 F CA -0.141 57.918 58.000 0.098 0.000 1.232 94 F CB 0.732 39.794 39.000 0.103 0.000 1.157 94 F HN 0.205 nan 8.300 nan 0.000 0.564 95 S N 0.000 115.617 115.700 -0.138 0.000 2.498 95 S HA 0.000 4.471 4.470 0.001 0.000 0.327 95 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 95 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517