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 3g9a_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGS VQAGGSLRLS cAASGDTFSS YSMAWFRQAP GKECELVSNI DATA SEQUENCE LRDGTTTYAG SVKGRFTISR DDAKNTVYLQ LKSEDTARYY cAADSGTQMD DATA SEQUENCE YWGKGTQVTV S 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.801 176.094 -0.488 0.000 1.182 2 V CA 0.000 61.893 62.300 -0.678 0.000 1.235 2 V CB 0.000 31.073 31.823 -1.251 0.000 1.184 3 Q N 3.949 123.593 119.800 -0.261 0.000 2.274 3 Q HA 0.753 5.093 4.340 0.000 0.000 0.260 3 Q C -1.137 174.784 176.000 -0.131 0.000 0.974 3 Q CA -0.515 55.206 55.803 -0.135 0.000 0.876 3 Q CB 3.073 31.768 28.738 -0.071 0.000 1.297 3 Q HN 0.685 nan 8.270 nan 0.000 0.446 4 L N 2.003 123.183 121.223 -0.071 0.000 2.341 4 L HA 0.463 4.803 4.340 0.000 0.000 0.278 4 L C -0.257 176.606 176.870 -0.012 0.000 1.005 4 L CA -0.529 54.274 54.840 -0.061 0.000 0.818 4 L CB 1.607 43.630 42.059 -0.061 0.000 1.259 4 L HN 0.408 nan 8.230 nan 0.000 0.418 5 Q N 2.523 122.311 119.800 -0.020 0.000 2.320 5 Q HA 0.358 4.698 4.340 0.000 0.000 0.268 5 Q C -1.259 174.765 176.000 0.039 0.000 1.023 5 Q CA -0.742 55.070 55.803 0.016 0.000 0.744 5 Q CB 2.648 31.388 28.738 0.003 0.000 1.246 5 Q HN 0.481 nan 8.270 nan 0.000 0.462 6 E N 1.212 121.465 120.200 0.089 0.000 2.343 6 E HA 0.442 4.792 4.350 0.000 0.000 0.269 6 E C -0.374 176.299 176.600 0.122 0.000 1.047 6 E CA -0.147 56.352 56.400 0.166 0.000 0.874 6 E CB 1.139 30.994 29.700 0.259 0.000 1.033 6 E HN 0.587 nan 8.360 nan 0.000 0.409 7 S N -0.200 115.578 115.700 0.130 0.000 2.656 7 S HA 0.714 5.184 4.470 0.000 0.000 0.273 7 S C 0.559 175.189 174.600 0.050 0.000 1.168 7 S CA -0.495 57.749 58.200 0.073 0.000 0.817 7 S CB 1.477 64.709 63.200 0.054 0.000 1.146 7 S HN 1.028 nan 8.310 nan 0.000 0.475 8 G N -0.653 108.154 108.800 0.011 0.000 2.157 8 G HA2 0.029 3.989 3.960 0.000 0.000 0.239 8 G HA3 0.029 3.989 3.960 0.000 0.000 0.239 8 G C 0.670 175.523 174.900 -0.078 0.000 0.982 8 G CA 0.354 45.437 45.100 -0.027 0.000 0.650 8 G HN 1.419 nan 8.290 nan 0.000 0.527 9 G N -0.880 107.880 108.800 -0.066 0.000 2.582 9 G HA2 0.861 4.821 3.960 0.000 0.000 0.232 9 G HA3 0.861 4.821 3.960 0.000 0.000 0.232 9 G C 1.001 175.860 174.900 -0.068 0.000 1.458 9 G CA 1.132 46.173 45.100 -0.099 0.000 1.062 9 G HN 1.999 nan 8.290 nan 0.000 0.566 10 G N -1.902 106.866 108.800 -0.053 0.000 2.384 10 G HA2 0.170 4.130 3.960 0.000 0.000 0.204 10 G HA3 0.170 4.130 3.960 0.000 0.000 0.204 10 G C -0.134 174.746 174.900 -0.032 0.000 1.237 10 G CA 0.150 45.231 45.100 -0.032 0.000 1.060 10 G HN 1.227 nan 8.290 nan 0.000 0.514 11 S N -1.164 114.522 115.700 -0.023 0.000 2.585 11 S HA 0.749 5.219 4.470 0.000 0.000 0.277 11 S C -0.237 174.346 174.600 -0.027 0.000 1.241 11 S CA 0.226 58.416 58.200 -0.017 0.000 1.041 11 S CB 1.580 64.775 63.200 -0.008 0.000 0.987 11 S HN 1.821 nan 8.310 nan 0.000 0.512 12 V N 2.710 122.611 119.914 -0.023 0.000 3.077 12 V HA 0.351 4.471 4.120 0.000 0.000 0.299 12 V C -1.449 174.636 176.094 -0.014 0.000 1.276 12 V CA -0.732 61.552 62.300 -0.027 0.000 0.993 12 V CB 2.238 34.033 31.823 -0.047 0.000 1.076 12 V HN 0.918 nan 8.190 nan 0.000 0.434 13 Q N 2.828 122.620 119.800 -0.014 0.000 2.352 13 Q HA 0.586 4.926 4.340 0.000 0.000 0.260 13 Q C 0.376 176.374 176.000 -0.002 0.000 0.976 13 Q CA 0.219 56.018 55.803 -0.006 0.000 0.881 13 Q CB 1.527 30.261 28.738 -0.007 0.000 1.235 13 Q HN 1.080 nan 8.270 nan 0.000 0.419 14 A N 1.245 124.069 122.820 0.006 0.000 2.540 14 A HA 0.353 4.673 4.320 0.000 0.000 0.239 14 A C 1.164 178.752 177.584 0.007 0.000 1.061 14 A CA 0.872 52.916 52.037 0.012 0.000 0.758 14 A CB -0.467 18.543 19.000 0.016 0.000 0.991 14 A HN 1.010 nan 8.150 nan 0.000 0.502 15 G N 1.329 110.135 108.800 0.010 0.000 2.195 15 G HA2 -0.007 3.953 3.960 0.000 0.000 0.246 15 G HA3 -0.007 3.953 3.960 0.000 0.000 0.246 15 G C 0.946 175.844 174.900 -0.004 0.000 0.984 15 G CA 0.530 45.633 45.100 0.005 0.000 0.633 15 G HN 1.901 nan 8.290 nan 0.000 0.525 16 G N -0.228 108.566 108.800 -0.010 0.000 2.525 16 G HA2 0.748 4.708 3.960 0.000 0.000 0.287 16 G HA3 0.748 4.708 3.960 0.000 0.000 0.287 16 G C 0.261 175.138 174.900 -0.039 0.000 1.350 16 G CA 0.820 45.905 45.100 -0.025 0.000 1.039 16 G HN 1.688 nan 8.290 nan 0.000 0.513 17 S N -1.621 114.043 115.700 -0.059 0.000 2.599 17 S HA 0.805 5.275 4.470 0.000 0.000 0.287 17 S C -1.031 173.496 174.600 -0.120 0.000 1.105 17 S CA -0.804 57.342 58.200 -0.091 0.000 0.899 17 S CB 1.971 65.123 63.200 -0.080 0.000 1.100 17 S HN 0.549 nan 8.310 nan 0.000 0.482 18 L N 0.928 122.043 121.223 -0.179 0.000 2.466 18 L HA 0.601 4.941 4.340 0.000 0.000 0.258 18 L C -0.656 176.068 176.870 -0.244 0.000 0.973 18 L CA -0.653 54.066 54.840 -0.201 0.000 0.826 18 L CB 2.581 44.493 42.059 -0.246 0.000 1.372 18 L HN 0.802 nan 8.230 nan 0.000 0.409 19 R N 3.304 123.689 120.500 -0.191 0.000 2.337 19 R HA 0.562 4.902 4.340 0.000 0.000 0.319 19 R C -1.351 174.855 176.300 -0.157 0.000 0.954 19 R CA -0.591 55.405 56.100 -0.174 0.000 0.840 19 R CB 0.899 31.140 30.300 -0.099 0.000 1.164 19 R HN 0.573 nan 8.270 nan 0.000 0.472 20 L N 2.626 123.679 121.223 -0.283 0.000 2.371 20 L HA 0.335 4.675 4.340 0.000 0.000 0.272 20 L C 0.136 177.027 176.870 0.036 0.000 1.124 20 L CA -0.221 54.468 54.840 -0.251 0.000 0.816 20 L CB 1.630 43.262 42.059 -0.712 0.000 1.129 20 L HN 0.592 nan 8.230 nan 0.000 0.448 21 S N 0.948 116.765 115.700 0.195 0.000 2.536 21 S HA 0.512 4.982 4.470 0.000 0.000 0.298 21 S C -1.113 173.650 174.600 0.272 0.000 1.083 21 S CA -0.565 57.774 58.200 0.232 0.000 0.995 21 S CB 2.084 65.393 63.200 0.183 0.000 1.058 21 S HN 0.723 nan 8.310 nan 0.000 0.488 22 c N 3.100 121.760 118.600 0.100 0.000 2.432 22 c HA 0.832 5.402 4.570 0.000 0.000 0.334 22 c C -0.196 173.808 174.090 -0.143 0.000 1.155 22 c CA -0.383 55.942 56.329 -0.007 0.000 1.335 22 c CB -0.750 41.659 42.510 -0.168 0.000 1.964 22 c HN 0.965 nan 8.230 nan 0.000 0.444 23 A N 4.638 127.386 122.820 -0.120 0.000 2.292 23 A HA 0.861 5.181 4.320 0.000 0.000 0.319 23 A C 0.107 177.596 177.584 -0.158 0.000 1.206 23 A CA 0.043 51.975 52.037 -0.175 0.000 0.835 23 A CB 0.887 19.813 19.000 -0.122 0.000 1.164 23 A HN 1.842 nan 8.150 nan 0.000 0.505 24 A N 2.072 124.762 122.820 -0.215 0.000 2.312 24 A HA 0.711 5.031 4.320 0.000 0.000 0.326 24 A C 0.629 178.123 177.584 -0.149 0.000 1.172 24 A CA 0.071 52.018 52.037 -0.150 0.000 0.821 24 A CB 0.458 19.446 19.000 -0.020 0.000 1.166 24 A HN 1.748 nan 8.150 nan 0.000 0.493 25 S N 1.181 116.800 115.700 -0.135 0.000 2.652 25 S HA 0.805 5.275 4.470 0.000 0.000 0.270 25 S C 0.596 175.140 174.600 -0.094 0.000 1.243 25 S CA 0.226 58.361 58.200 -0.107 0.000 0.999 25 S CB 0.861 64.003 63.200 -0.098 0.000 0.973 25 S HN 2.719 nan 8.310 nan 0.000 0.544 26 G N 1.204 109.969 108.800 -0.060 0.000 2.660 26 G HA2 -0.046 3.914 3.960 0.000 0.000 0.247 26 G HA3 -0.046 3.914 3.960 0.000 0.000 0.247 26 G C -0.547 174.355 174.900 0.003 0.000 1.328 26 G CA 0.047 45.129 45.100 -0.030 0.000 0.884 26 G HN 1.286 nan 8.290 nan 0.000 0.531 27 D N -1.550 118.870 120.400 0.033 0.000 2.623 27 D HA 0.243 4.883 4.640 0.000 0.000 0.252 27 D C 1.312 177.670 176.300 0.097 0.000 1.294 27 D CA 0.961 54.993 54.000 0.054 0.000 0.824 27 D CB -0.214 40.607 40.800 0.036 0.000 1.070 27 D HN 1.115 nan 8.370 nan 0.000 0.487 28 T N -3.683 110.960 114.554 0.148 0.000 3.252 28 T HA 0.165 4.515 4.350 0.000 0.000 0.286 28 T C 0.966 175.864 174.700 0.330 0.000 1.013 28 T CA -0.591 61.630 62.100 0.203 0.000 0.914 28 T CB -0.778 68.230 68.868 0.233 0.000 1.131 28 T HN -0.032 nan 8.240 nan 0.000 0.529 29 F N 3.523 123.555 119.950 0.137 0.000 2.102 29 F HA -0.071 4.456 4.527 0.000 0.000 0.298 29 F C 2.516 178.418 175.800 0.171 0.000 1.105 29 F CA 1.923 60.014 58.000 0.151 0.000 1.239 29 F CB -0.327 38.693 39.000 0.033 0.000 0.991 29 F HN 0.367 nan 8.300 nan 0.000 0.474 30 S N -0.601 115.184 115.700 0.142 0.000 2.419 30 S HA -0.187 4.283 4.470 0.000 0.000 0.233 30 S C 2.011 176.556 174.600 -0.092 0.000 1.016 30 S CA 1.167 59.377 58.200 0.017 0.000 0.974 30 S CB -1.248 62.007 63.200 0.090 0.000 0.786 30 S HN 0.508 nan 8.310 nan 0.000 0.492 31 S N -0.694 114.944 115.700 -0.104 0.000 2.527 31 S HA 0.183 4.653 4.470 0.000 0.000 0.222 31 S C 0.151 174.577 174.600 -0.291 0.000 0.985 31 S CA -0.539 57.543 58.200 -0.196 0.000 0.921 31 S CB -0.689 62.367 63.200 -0.239 0.000 0.772 31 S HN 0.539 nan 8.310 nan 0.000 0.529 32 Y N 2.593 122.751 120.300 -0.236 0.000 2.309 32 Y HA 0.457 5.007 4.550 0.000 0.000 0.327 32 Y C 0.827 176.563 175.900 -0.273 0.000 1.172 32 Y CA -0.486 57.466 58.100 -0.246 0.000 1.280 32 Y CB 0.867 39.154 38.460 -0.288 0.000 1.234 32 Y HN 0.034 nan 8.280 nan 0.000 0.512 33 S N 4.801 120.479 115.700 -0.037 0.000 2.545 33 S HA 0.417 4.887 4.470 0.000 0.000 0.275 33 S C -0.250 174.294 174.600 -0.095 0.000 1.299 33 S CA -0.649 57.505 58.200 -0.076 0.000 1.048 33 S CB 0.233 63.397 63.200 -0.060 0.000 0.938 33 S HN 0.389 nan 8.310 nan 0.000 0.496 34 M N 2.460 121.983 119.600 -0.127 0.000 2.598 34 M HA 0.754 5.234 4.480 0.000 0.000 0.317 34 M C -0.240 175.979 176.300 -0.136 0.000 1.179 34 M CA -0.709 54.496 55.300 -0.158 0.000 0.936 34 M CB 1.517 34.023 32.600 -0.157 0.000 1.713 34 M HN 0.689 nan 8.290 nan 0.000 0.460 35 A N 1.450 124.154 122.820 -0.193 0.000 2.572 35 A HA 0.816 5.136 4.320 0.000 0.000 0.295 35 A C -2.430 175.035 177.584 -0.199 0.000 1.072 35 A CA -0.640 51.301 52.037 -0.159 0.000 0.691 35 A CB 1.221 20.112 19.000 -0.181 0.000 1.291 35 A HN 0.856 nan 8.150 nan 0.000 0.404 36 W N 0.677 121.977 121.300 0.001 0.000 2.532 36 W HA 0.686 5.346 4.660 0.000 0.000 0.321 36 W C -0.874 175.677 176.519 0.054 0.000 1.037 36 W CA -0.094 57.352 57.345 0.168 0.000 1.220 36 W CB 1.607 31.204 29.460 0.229 0.000 1.361 36 W HN 0.533 nan 8.180 nan 0.000 0.468 37 F N 2.754 122.991 119.950 0.478 0.000 2.523 37 F HA 0.683 5.210 4.527 0.000 0.000 0.329 37 F C 0.447 176.431 175.800 0.307 0.000 1.061 37 F CA -1.226 57.002 58.000 0.380 0.000 0.967 37 F CB 1.726 41.003 39.000 0.461 0.000 1.218 37 F HN 0.205 nan 8.300 nan 0.000 0.480 38 R N 1.379 122.048 120.500 0.282 0.000 2.698 38 R HA 0.608 4.948 4.340 0.000 0.000 0.275 38 R C -1.952 174.394 176.300 0.077 0.000 1.001 38 R CA -1.028 55.038 56.100 -0.056 0.000 0.896 38 R CB 2.250 32.100 30.300 -0.750 0.000 1.218 38 R HN 0.733 nan 8.270 nan 0.000 0.462 39 Q N 2.057 121.909 119.800 0.088 0.000 2.263 39 Q HA 0.580 4.920 4.340 0.000 0.000 0.266 39 Q C -1.611 174.430 176.000 0.068 0.000 1.002 39 Q CA -0.609 55.257 55.803 0.105 0.000 0.790 39 Q CB 2.457 31.296 28.738 0.168 0.000 1.272 39 Q HN 0.852 nan 8.270 nan 0.000 0.435 40 A N 4.445 127.295 122.820 0.049 0.000 2.282 40 A HA 0.753 5.073 4.320 0.000 0.000 0.319 40 A C -2.367 175.245 177.584 0.047 0.000 1.121 40 A CA -1.479 50.588 52.037 0.050 0.000 0.836 40 A CB 0.250 19.277 19.000 0.046 0.000 1.146 40 A HN 0.619 nan 8.150 nan 0.000 0.494 41 P HA 0.122 nan 4.420 nan 0.000 0.261 41 P C 0.843 178.160 177.300 0.028 0.000 1.183 41 P CA 1.737 64.858 63.100 0.035 0.000 0.761 41 P CB 0.434 32.153 31.700 0.032 0.000 0.785 42 G N 2.166 110.979 108.800 0.023 0.000 2.162 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 42 G C 0.066 174.977 174.900 0.018 0.000 0.976 42 G CA 0.205 45.316 45.100 0.018 0.000 0.655 42 G HN 0.594 nan 8.290 nan 0.000 0.533 43 K N 0.072 120.486 120.400 0.023 0.000 2.350 43 K HA 0.499 4.819 4.320 0.000 0.000 0.241 43 K C 0.104 176.721 176.600 0.027 0.000 0.994 43 K CA -0.915 55.387 56.287 0.025 0.000 0.839 43 K CB 1.692 34.209 32.500 0.029 0.000 1.244 43 K HN 0.259 nan 8.250 nan 0.000 0.443 44 E N 0.704 120.921 120.200 0.028 0.000 2.398 44 E HA -0.030 4.320 4.350 0.000 0.000 0.263 44 E C -0.266 176.366 176.600 0.053 0.000 1.046 44 E CA -0.179 56.242 56.400 0.034 0.000 0.908 44 E CB 0.895 30.616 29.700 0.035 0.000 0.963 44 E HN 0.381 nan 8.360 nan 0.000 0.431 45 C N 2.795 122.134 119.300 0.065 0.000 2.676 45 C HA 0.060 4.521 4.460 0.000 0.000 0.416 45 C C 0.264 175.347 174.990 0.155 0.000 1.299 45 C CA 0.138 59.227 59.018 0.119 0.000 2.048 45 C CB -0.363 27.444 27.740 0.112 0.000 2.713 45 C HN 0.759 nan 8.230 nan 0.000 0.624 46 E N 3.738 124.048 120.200 0.183 0.000 2.234 46 E HA 0.406 4.756 4.350 0.000 0.000 0.266 46 E C -1.340 175.341 176.600 0.135 0.000 0.877 46 E CA -0.577 55.903 56.400 0.133 0.000 0.758 46 E CB 1.307 31.046 29.700 0.065 0.000 1.170 46 E HN 0.818 nan 8.360 nan 0.000 0.415 47 L N 6.470 127.690 121.223 -0.005 0.000 2.295 47 L HA 0.155 4.495 4.340 0.000 0.000 0.288 47 L C 0.905 177.674 176.870 -0.169 0.000 1.079 47 L CA -0.274 54.337 54.840 -0.382 0.000 0.830 47 L CB 0.824 42.592 42.059 -0.486 0.000 1.200 47 L HN 0.676 nan 8.230 nan 0.000 0.438 48 V N 0.808 120.680 119.914 -0.069 0.000 2.992 48 V HA 0.240 4.360 4.120 0.000 0.000 0.250 48 V C 0.738 176.888 176.094 0.094 0.000 1.090 48 V CA 0.598 62.938 62.300 0.067 0.000 1.101 48 V CB 0.412 32.356 31.823 0.201 0.000 0.743 48 V HN 0.674 nan 8.190 nan 0.000 0.468 49 S N 0.220 115.955 115.700 0.059 0.000 2.535 49 S HA 0.504 4.974 4.470 0.000 0.000 0.272 49 S C -1.581 172.979 174.600 -0.068 0.000 1.149 49 S CA -0.734 57.451 58.200 -0.025 0.000 0.888 49 S CB 1.524 64.798 63.200 0.123 0.000 1.110 49 S HN 0.554 nan 8.310 nan 0.000 0.463 50 N N 2.348 120.945 118.700 -0.172 0.000 2.272 50 N HA 0.556 5.296 4.740 0.000 0.000 0.305 50 N C -1.417 174.025 175.510 -0.112 0.000 1.103 50 N CA -0.514 52.462 53.050 -0.124 0.000 0.791 50 N CB 2.183 40.594 38.487 -0.128 0.000 1.356 50 N HN 0.667 nan 8.380 nan 0.000 0.486 51 I N 2.527 123.064 120.570 -0.054 0.000 2.468 51 I HA 0.306 4.477 4.170 0.000 0.000 0.284 51 I C -0.657 175.432 176.117 -0.046 0.000 1.038 51 I CA -0.553 60.728 61.300 -0.033 0.000 1.083 51 I CB 0.793 38.812 38.000 0.032 0.000 1.223 51 I HN 0.319 nan 8.210 nan 0.000 0.443 52 L N 6.172 127.366 121.223 -0.047 0.000 2.479 52 L HA 0.350 4.690 4.340 0.000 0.000 0.248 52 L C 1.709 178.547 176.870 -0.053 0.000 1.205 52 L CA -0.251 54.558 54.840 -0.053 0.000 0.817 52 L CB 0.297 42.330 42.059 -0.045 0.000 1.162 52 L HN 0.682 nan 8.230 nan 0.000 0.486 53 R N 0.679 121.141 120.500 -0.064 0.000 2.091 53 R HA -0.189 4.152 4.340 0.000 0.000 0.238 53 R C 1.426 177.701 176.300 -0.042 0.000 1.136 53 R CA 2.114 58.172 56.100 -0.069 0.000 0.959 53 R CB -0.184 30.066 30.300 -0.082 0.000 0.856 53 R HN 0.881 nan 8.270 nan 0.000 0.437 54 D N -1.635 118.746 120.400 -0.032 0.000 2.363 54 D HA 0.035 4.675 4.640 0.000 0.000 0.226 54 D C 1.088 177.386 176.300 -0.004 0.000 1.020 54 D CA 0.943 54.933 54.000 -0.017 0.000 0.892 54 D CB 0.235 41.025 40.800 -0.016 0.000 0.900 54 D HN 0.467 nan 8.370 nan 0.000 0.531 55 G N -0.772 108.026 108.800 -0.003 0.000 2.213 55 G HA2 -0.261 3.699 3.960 0.000 0.000 0.236 55 G HA3 -0.261 3.699 3.960 0.000 0.000 0.236 55 G C 0.456 175.364 174.900 0.015 0.000 0.991 55 G CA 0.178 45.287 45.100 0.015 0.000 0.629 55 G HN 0.460 nan 8.290 nan 0.000 0.517 56 T N 2.476 117.030 114.554 0.000 0.000 2.902 56 T HA 0.463 4.813 4.350 0.000 0.000 0.301 56 T C 0.790 175.476 174.700 -0.023 0.000 1.012 56 T CA 1.095 63.194 62.100 -0.003 0.000 1.151 56 T CB 1.061 69.922 68.868 -0.011 0.000 0.946 56 T HN 1.025 nan 8.240 nan 0.000 0.542 57 T N 0.290 114.832 114.554 -0.021 0.000 2.888 57 T HA 0.762 5.112 4.350 0.000 0.000 0.284 57 T C -0.169 174.433 174.700 -0.164 0.000 1.017 57 T CA -0.971 61.064 62.100 -0.108 0.000 1.022 57 T CB 1.658 70.490 68.868 -0.059 0.000 1.013 57 T HN 0.641 nan 8.240 nan 0.000 0.465 58 T N -0.064 114.278 114.554 -0.353 0.000 2.896 58 T HA 0.701 5.051 4.350 0.000 0.000 0.297 58 T C -1.716 172.653 174.700 -0.552 0.000 1.108 58 T CA -0.841 61.093 62.100 -0.277 0.000 1.004 58 T CB 1.268 70.062 68.868 -0.124 0.000 1.159 58 T HN 0.689 nan 8.240 nan 0.000 0.499 59 Y N -0.146 120.168 120.300 0.023 0.000 2.470 59 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 59 Y C 0.413 176.303 175.900 -0.017 0.000 1.021 59 Y CA -1.279 56.831 58.100 0.018 0.000 1.025 59 Y CB 1.901 40.373 38.460 0.021 0.000 1.266 59 Y HN 1.144 nan 8.280 nan 0.000 0.448 60 A N 1.171 124.057 122.820 0.110 0.000 2.520 60 A HA 0.360 4.680 4.320 0.000 0.000 0.235 60 A C 1.555 179.149 177.584 0.016 0.000 1.065 60 A CA 0.554 52.611 52.037 0.033 0.000 0.764 60 A CB -0.220 18.777 19.000 -0.005 0.000 1.002 60 A HN 1.176 nan 8.150 nan 0.000 0.502 61 G N 0.754 109.554 108.800 0.001 0.000 2.475 61 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 61 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 61 G C 1.701 176.570 174.900 -0.053 0.000 1.125 61 G CA 1.532 46.624 45.100 -0.013 0.000 0.755 61 G HN 1.364 nan 8.290 nan 0.000 0.565 62 S N 0.013 115.668 115.700 -0.076 0.000 2.515 62 S HA 0.011 4.481 4.470 0.000 0.000 0.231 62 S C 1.980 176.457 174.600 -0.206 0.000 0.987 62 S CA 1.364 59.498 58.200 -0.110 0.000 0.936 62 S CB 0.086 63.231 63.200 -0.092 0.000 0.766 62 S HN 0.825 nan 8.310 nan 0.000 0.528 63 V N -2.796 116.949 119.914 -0.282 0.000 3.556 63 V HA 0.472 4.592 4.120 0.000 0.000 0.287 63 V C 0.376 176.282 176.094 -0.314 0.000 1.422 63 V CA -0.364 61.614 62.300 -0.536 0.000 1.038 63 V CB -0.585 30.543 31.823 -1.158 0.000 0.850 63 V HN 0.195 nan 8.190 nan 0.000 0.437 64 K N 2.286 122.578 120.400 -0.179 0.000 2.511 64 K HA 0.384 4.704 4.320 0.000 0.000 0.280 64 K C 1.301 177.794 176.600 -0.179 0.000 1.008 64 K CA 1.508 57.682 56.287 -0.188 0.000 1.050 64 K CB -0.050 32.406 32.500 -0.073 0.000 0.889 64 K HN 1.044 nan 8.250 nan 0.000 0.484 65 G N 4.078 112.742 108.800 -0.227 0.000 2.253 65 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 65 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 65 G C 1.017 175.871 174.900 -0.077 0.000 0.998 65 G CA 0.521 45.541 45.100 -0.133 0.000 0.621 65 G HN 0.630 nan 8.290 nan 0.000 0.524 66 R N -1.330 119.145 120.500 -0.041 0.000 2.257 66 R HA 0.378 4.718 4.340 0.000 0.000 0.195 66 R C 0.063 176.552 176.300 0.315 0.000 0.921 66 R CA 0.147 56.314 56.100 0.111 0.000 1.069 66 R CB 0.402 30.789 30.300 0.145 0.000 1.115 66 R HN 0.254 nan 8.270 nan 0.000 0.571 67 F N 0.845 120.708 119.950 -0.144 0.000 2.450 67 F HA 0.402 4.929 4.527 0.000 0.000 0.332 67 F C 0.132 175.844 175.800 -0.147 0.000 1.093 67 F CA -0.962 56.987 58.000 -0.084 0.000 1.003 67 F CB 2.034 41.062 39.000 0.047 0.000 1.151 67 F HN -0.307 nan 8.300 nan 0.000 0.474 68 T N 4.538 119.187 114.554 0.159 0.000 2.881 68 T HA 0.471 4.821 4.350 0.000 0.000 0.291 68 T C -0.550 174.327 174.700 0.296 0.000 0.990 68 T CA -0.386 61.843 62.100 0.216 0.000 0.976 68 T CB 1.385 70.305 68.868 0.086 0.000 0.970 68 T HN 0.478 nan 8.240 nan 0.000 0.438 69 I N 3.494 124.338 120.570 0.456 0.000 2.488 69 I HA 0.702 4.872 4.170 0.000 0.000 0.299 69 I C -0.088 176.199 176.117 0.284 0.000 0.984 69 I CA 0.068 61.567 61.300 0.331 0.000 1.250 69 I CB 0.893 39.061 38.000 0.280 0.000 1.389 69 I HN 0.824 nan 8.210 nan 0.000 0.488 70 S N 6.635 122.525 115.700 0.317 0.000 2.588 70 S HA 0.686 5.156 4.470 0.000 0.000 0.269 70 S C -1.060 173.767 174.600 0.378 0.000 1.157 70 S CA -1.085 57.293 58.200 0.295 0.000 0.824 70 S CB 2.009 65.356 63.200 0.246 0.000 1.126 70 S HN 0.867 nan 8.310 nan 0.000 0.464 71 R N 0.159 120.853 120.500 0.324 0.000 2.808 71 R HA 0.742 5.082 4.340 0.000 0.000 0.272 71 R C -2.106 174.391 176.300 0.329 0.000 0.995 71 R CA -0.719 55.589 56.100 0.347 0.000 0.917 71 R CB 1.678 32.173 30.300 0.324 0.000 1.217 71 R HN 0.598 nan 8.270 nan 0.000 0.471 72 D N 0.882 121.464 120.400 0.304 0.000 2.469 72 D HA 0.178 4.818 4.640 0.000 0.000 0.251 72 D C -0.631 175.755 176.300 0.143 0.000 1.173 72 D CA -0.407 53.721 54.000 0.212 0.000 0.882 72 D CB 1.674 42.613 40.800 0.232 0.000 1.129 72 D HN 0.511 nan 8.370 nan 0.000 0.549 73 D N 2.304 122.823 120.400 0.197 0.000 2.349 73 D HA 0.082 4.722 4.640 0.000 0.000 0.224 73 D C 1.403 177.770 176.300 0.112 0.000 1.029 73 D CA 0.243 54.390 54.000 0.244 0.000 0.879 73 D CB 0.644 41.584 40.800 0.234 0.000 0.906 73 D HN 0.492 nan 8.370 nan 0.000 0.528 74 A N 0.437 123.289 122.820 0.053 0.000 1.924 74 A HA 0.005 4.325 4.320 0.000 0.000 0.211 74 A C 1.899 179.462 177.584 -0.035 0.000 1.198 74 A CA 0.516 52.565 52.037 0.019 0.000 0.657 74 A CB 0.141 19.158 19.000 0.027 0.000 0.852 74 A HN 0.005 nan 8.150 nan 0.000 0.454 75 K N -0.087 120.276 120.400 -0.062 0.000 2.444 75 K HA 0.051 4.371 4.320 0.000 0.000 0.193 75 K C -0.496 175.929 176.600 -0.292 0.000 1.024 75 K CA 0.132 56.352 56.287 -0.112 0.000 1.077 75 K CB 0.110 32.589 32.500 -0.035 0.000 0.833 75 K HN 0.378 nan 8.250 nan 0.000 0.517 76 N N 1.711 120.122 118.700 -0.482 0.000 2.696 76 N HA -0.163 4.577 4.740 0.000 0.000 0.256 76 N C -0.915 173.738 175.510 -1.428 0.000 1.031 76 N CA 1.261 53.568 53.050 -1.238 0.000 0.730 76 N CB -1.250 36.824 38.487 -0.687 0.000 0.894 76 N HN 0.265 nan 8.380 nan 0.000 0.544 77 T N -1.918 112.001 114.554 -1.058 0.000 2.903 77 T HA 0.712 5.062 4.350 0.000 0.000 0.299 77 T C -1.038 173.431 174.700 -0.386 0.000 1.093 77 T CA -0.596 61.111 62.100 -0.654 0.000 1.002 77 T CB 2.133 70.676 68.868 -0.543 0.000 1.127 77 T HN 0.022 nan 8.240 nan 0.000 0.488 78 V N 4.552 124.291 119.914 -0.290 0.000 2.769 78 V HA 0.820 4.940 4.120 0.000 0.000 0.312 78 V C -1.850 174.173 176.094 -0.118 0.000 1.061 78 V CA -0.560 61.712 62.300 -0.047 0.000 0.931 78 V CB 1.671 33.585 31.823 0.151 0.000 1.010 78 V HN 0.960 nan 8.190 nan 0.000 0.433 79 Y N 4.885 125.436 120.300 0.418 0.000 2.536 79 Y HA 0.747 5.297 4.550 0.000 0.000 0.347 79 Y C -0.543 175.474 175.900 0.195 0.000 1.000 79 Y CA -0.958 57.324 58.100 0.304 0.000 1.051 79 Y CB 2.092 40.628 38.460 0.127 0.000 1.259 79 Y HN 0.526 nan 8.280 nan 0.000 0.468 80 L N 2.866 124.039 121.223 -0.083 0.000 2.427 80 L HA 0.474 4.814 4.340 0.000 0.000 0.264 80 L C -0.901 175.747 176.870 -0.369 0.000 0.989 80 L CA -0.603 53.991 54.840 -0.409 0.000 0.865 80 L CB 1.172 42.527 42.059 -1.173 0.000 1.209 80 L HN 0.668 nan 8.230 nan 0.000 0.430 81 Q N 4.008 123.687 119.800 -0.201 0.000 2.259 81 Q HA 0.807 5.147 4.340 0.000 0.000 0.249 81 Q C -1.722 174.070 176.000 -0.346 0.000 0.914 81 Q CA 0.229 55.898 55.803 -0.223 0.000 0.904 81 Q CB 1.120 29.792 28.738 -0.110 0.000 1.213 81 Q HN 0.709 nan 8.270 nan 0.000 0.428 82 L N 2.662 123.918 121.223 0.055 0.000 2.672 82 L HA 0.505 4.845 4.340 0.000 0.000 0.256 82 L C -1.078 175.833 176.870 0.069 0.000 0.946 82 L CA -0.724 54.167 54.840 0.085 0.000 0.889 82 L CB 2.330 44.411 42.059 0.037 0.000 1.441 82 L HN 0.616 nan 8.230 nan 0.000 0.418 83 K N -0.418 120.035 120.400 0.088 0.000 2.400 83 K HA 0.441 4.761 4.320 0.000 0.000 0.246 83 K C 0.695 177.336 176.600 0.068 0.000 0.995 83 K CA -0.397 55.927 56.287 0.062 0.000 0.840 83 K CB 2.007 34.537 32.500 0.050 0.000 1.293 83 K HN 0.621 nan 8.250 nan 0.000 0.445 84 S N 0.278 116.009 115.700 0.051 0.000 2.402 84 S HA -0.262 4.209 4.470 0.000 0.000 0.233 84 S C 1.624 176.263 174.600 0.065 0.000 1.030 84 S CA 1.821 60.053 58.200 0.052 0.000 1.003 84 S CB -0.553 62.669 63.200 0.037 0.000 0.813 84 S HN 0.815 nan 8.310 nan 0.000 0.477 85 E N 1.462 121.698 120.200 0.059 0.000 2.265 85 E HA -0.206 4.144 4.350 0.000 0.000 0.196 85 E C 0.717 177.374 176.600 0.095 0.000 0.996 85 E CA 1.339 57.774 56.400 0.059 0.000 0.832 85 E CB -0.441 29.280 29.700 0.035 0.000 0.756 85 E HN 0.511 nan 8.360 nan 0.000 0.491 86 D N 1.114 121.599 120.400 0.141 0.000 2.355 86 D HA -0.005 4.635 4.640 0.000 0.000 0.218 86 D C 0.027 176.503 176.300 0.294 0.000 1.004 86 D CA 0.453 54.607 54.000 0.257 0.000 0.880 86 D CB 0.084 41.081 40.800 0.328 0.000 0.911 86 D HN 0.061 nan 8.370 nan 0.000 0.528 87 T N 1.502 116.167 114.554 0.186 0.000 2.867 87 T HA 0.410 4.761 4.350 0.000 0.000 0.297 87 T C 0.248 175.055 174.700 0.178 0.000 0.989 87 T CA 0.116 62.320 62.100 0.174 0.000 1.159 87 T CB 0.798 69.728 68.868 0.103 0.000 0.928 87 T HN 0.173 nan 8.240 nan 0.000 0.538 88 A N 3.529 126.489 122.820 0.233 0.000 2.490 88 A HA 0.635 4.955 4.320 0.000 0.000 0.292 88 A C -0.870 176.824 177.584 0.183 0.000 1.047 88 A CA -0.996 51.120 52.037 0.133 0.000 0.632 88 A CB 0.985 19.965 19.000 -0.033 0.000 1.323 88 A HN 0.702 nan 8.150 nan 0.000 0.448 89 R N 0.355 120.896 120.500 0.067 0.000 2.254 89 R HA 0.569 4.909 4.340 0.000 0.000 0.318 89 R C -1.625 174.615 176.300 -0.102 0.000 1.031 89 R CA -0.086 56.011 56.100 -0.005 0.000 0.905 89 R CB 0.359 30.582 30.300 -0.128 0.000 1.050 89 R HN 0.641 nan 8.270 nan 0.000 0.456 90 Y N 3.644 123.865 120.300 -0.131 0.000 2.330 90 Y HA 0.293 4.843 4.550 0.000 0.000 0.336 90 Y C -0.757 175.186 175.900 0.071 0.000 1.036 90 Y CA -0.533 57.629 58.100 0.104 0.000 1.125 90 Y CB 1.380 39.950 38.460 0.183 0.000 1.194 90 Y HN 0.483 nan 8.280 nan 0.000 0.469 91 Y N 1.712 122.371 120.300 0.599 0.000 2.393 91 Y HA 0.430 4.981 4.550 0.000 0.000 0.341 91 Y C -0.077 176.037 175.900 0.356 0.000 0.988 91 Y CA -1.118 57.273 58.100 0.485 0.000 1.078 91 Y CB 1.371 40.119 38.460 0.479 0.000 1.203 91 Y HN 0.589 nan 8.280 nan 0.000 0.453 92 c N 3.067 121.729 118.600 0.102 0.000 2.463 92 c HA 0.918 5.488 4.570 0.000 0.000 0.380 92 c C 0.050 174.023 174.090 -0.194 0.000 1.264 92 c CA -0.126 55.925 56.329 -0.463 0.000 2.161 92 c CB -1.147 40.979 42.510 -0.640 0.000 2.515 92 c HN 0.895 nan 8.230 nan 0.000 0.565 93 A N 3.846 126.460 122.820 -0.343 0.000 2.539 93 A HA 0.926 5.246 4.320 0.000 0.000 0.296 93 A C -0.930 176.431 177.584 -0.373 0.000 1.073 93 A CA -0.059 51.670 52.037 -0.515 0.000 0.700 93 A CB 1.354 19.741 19.000 -1.022 0.000 1.296 93 A HN 1.938 nan 8.150 nan 0.000 0.405 94 A N 0.900 123.512 122.820 -0.347 0.000 2.414 94 A HA 0.812 5.132 4.320 0.000 0.000 0.306 94 A C -1.254 176.268 177.584 -0.103 0.000 1.054 94 A CA -0.311 51.588 52.037 -0.231 0.000 0.724 94 A CB 1.540 20.319 19.000 -0.370 0.000 1.267 94 A HN 0.912 nan 8.150 nan 0.000 0.418 95 D N -0.084 120.374 120.400 0.096 0.000 2.859 95 D HA 0.492 5.132 4.640 0.000 0.000 0.223 95 D C 0.529 176.948 176.300 0.198 0.000 1.218 95 D CA 0.345 54.432 54.000 0.145 0.000 0.850 95 D CB 1.881 42.668 40.800 -0.021 0.000 1.656 95 D HN 0.402 nan 8.370 nan 0.000 0.484 96 S N 0.966 116.721 115.700 0.092 0.000 2.539 96 S HA 0.403 4.874 4.470 0.000 0.000 0.221 96 S C 1.038 175.583 174.600 -0.092 0.000 0.987 96 S CA -0.073 58.045 58.200 -0.137 0.000 0.929 96 S CB 0.539 63.573 63.200 -0.277 0.000 0.832 96 S HN 0.412 nan 8.310 nan 0.000 0.492 97 G N 1.124 109.897 108.800 -0.046 0.000 2.531 97 G HA2 0.451 4.411 3.960 0.000 0.000 0.253 97 G HA3 0.451 4.411 3.960 0.000 0.000 0.253 97 G C -0.584 174.292 174.900 -0.039 0.000 1.439 97 G CA -0.579 44.495 45.100 -0.042 0.000 1.056 97 G HN 0.257 nan 8.290 nan 0.000 0.555 98 T N 1.595 116.132 114.554 -0.028 0.000 2.769 98 T HA 0.358 4.708 4.350 0.000 0.000 0.293 98 T C -0.237 174.451 174.700 -0.020 0.000 0.931 98 T CA 0.336 62.421 62.100 -0.024 0.000 1.139 98 T CB 0.594 69.452 68.868 -0.017 0.000 0.881 98 T HN 0.265 nan 8.240 nan 0.000 0.532 99 Q N 2.736 122.521 119.800 -0.026 0.000 2.423 99 Q HA 0.623 4.963 4.340 0.000 0.000 0.278 99 Q C -0.705 175.279 176.000 -0.027 0.000 1.097 99 Q CA -0.792 54.996 55.803 -0.025 0.000 0.809 99 Q CB 2.499 31.217 28.738 -0.034 0.000 1.391 99 Q HN 0.509 nan 8.270 nan 0.000 0.428 100 M N 1.161 120.798 119.600 0.062 0.000 2.421 100 M HA 0.243 4.723 4.480 0.000 0.000 0.287 100 M C 0.083 176.254 176.300 -0.215 0.000 1.183 100 M CA -0.608 54.576 55.300 -0.193 0.000 0.916 100 M CB 1.687 33.878 32.600 -0.681 0.000 1.701 100 M HN 0.407 nan 8.290 nan 0.000 0.470 101 D N 1.294 121.536 120.400 -0.265 0.000 2.116 101 D HA -0.107 4.533 4.640 0.000 0.000 0.193 101 D C -0.384 175.462 176.300 -0.757 0.000 0.998 101 D CA 2.184 55.895 54.000 -0.481 0.000 0.836 101 D CB 0.136 40.686 40.800 -0.418 0.000 0.951 101 D HN 0.464 nan 8.370 nan 0.000 0.449 102 Y N -2.437 117.720 120.300 -0.237 0.000 2.492 102 Y HA 0.421 4.971 4.550 0.000 0.000 0.346 102 Y C -0.903 174.783 175.900 -0.357 0.000 0.997 102 Y CA -1.104 56.875 58.100 -0.202 0.000 1.025 102 Y CB 1.411 39.730 38.460 -0.234 0.000 1.263 102 Y HN -0.224 nan 8.280 nan 0.000 0.454 103 W N 0.643 121.974 121.300 0.052 0.000 2.883 103 W HA 0.670 5.330 4.660 0.000 0.000 0.335 103 W C 0.252 176.785 176.519 0.024 0.000 1.083 103 W CA -1.025 56.311 57.345 -0.015 0.000 1.233 103 W CB 2.049 31.454 29.460 -0.092 0.000 1.412 103 W HN 0.751 nan 8.180 nan 0.000 0.490 104 G N 1.267 110.246 108.800 0.297 0.000 2.599 104 G HA2 0.206 4.166 3.960 0.000 0.000 0.264 104 G HA3 0.206 4.166 3.960 0.000 0.000 0.264 104 G C 0.290 175.391 174.900 0.334 0.000 1.200 104 G CA -0.542 44.700 45.100 0.237 0.000 0.896 104 G HN 0.585 nan 8.290 nan 0.000 0.536 105 K N -0.072 120.472 120.400 0.240 0.000 2.459 105 K HA 0.258 4.578 4.320 0.000 0.000 0.193 105 K C 1.223 177.981 176.600 0.264 0.000 1.030 105 K CA 0.658 57.091 56.287 0.243 0.000 1.026 105 K CB 0.035 32.617 32.500 0.138 0.000 0.809 105 K HN 0.962 nan 8.250 nan 0.000 0.504 106 G N 0.745 109.667 108.800 0.204 0.000 2.746 106 G HA2 -0.203 3.757 3.960 0.000 0.000 0.685 106 G HA3 -0.203 3.757 3.960 0.000 0.000 0.685 106 G C -0.762 174.119 174.900 -0.032 0.000 1.350 106 G CA -0.421 44.630 45.100 -0.083 0.000 0.837 106 G HN 0.073 nan 8.290 nan 0.000 0.564 107 T N -0.595 113.940 114.554 -0.032 0.000 2.993 107 T HA 0.556 4.907 4.350 0.000 0.000 0.312 107 T C -0.237 174.483 174.700 0.032 0.000 1.115 107 T CA 0.011 62.124 62.100 0.022 0.000 1.027 107 T CB 1.734 70.641 68.868 0.065 0.000 1.116 107 T HN 1.092 nan 8.240 nan 0.000 0.464 108 Q N 2.722 122.536 119.800 0.023 0.000 2.314 108 Q HA 0.552 4.892 4.340 0.000 0.000 0.258 108 Q C -1.271 174.755 176.000 0.043 0.000 0.954 108 Q CA -0.068 55.765 55.803 0.050 0.000 0.890 108 Q CB 0.812 29.570 28.738 0.033 0.000 1.210 108 Q HN 0.496 nan 8.270 nan 0.000 0.410 109 V N 4.319 124.288 119.914 0.091 0.000 2.444 109 V HA 0.474 4.594 4.120 0.000 0.000 0.294 109 V C -0.767 175.369 176.094 0.068 0.000 1.022 109 V CA -0.663 61.647 62.300 0.017 0.000 0.850 109 V CB 2.012 33.762 31.823 -0.122 0.000 0.992 109 V HN 0.899 nan 8.190 nan 0.000 0.426 110 T N 4.423 118.995 114.554 0.029 0.000 2.815 110 T HA 0.484 4.835 4.350 0.000 0.000 0.289 110 T C -0.355 174.360 174.700 0.025 0.000 1.000 110 T CA -0.394 61.729 62.100 0.039 0.000 0.958 110 T CB 1.474 70.359 68.868 0.030 0.000 0.944 110 T HN 0.300 nan 8.240 nan 0.000 0.442 111 V N 4.236 124.173 119.914 0.039 0.000 2.383 111 V HA 0.524 4.644 4.120 0.000 0.000 0.275 111 V C 0.669 176.779 176.094 0.026 0.000 1.036 111 V CA -0.637 61.681 62.300 0.029 0.000 0.889 111 V CB 0.990 32.840 31.823 0.046 0.000 0.985 111 V HN 1.048 nan 8.190 nan 0.000 0.459 112 S N 0.000 115.709 115.700 0.016 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.208 58.200 0.014 0.000 1.107 112 S CB 0.000 63.205 63.200 0.009 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517