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 2h28_1_B DATA FIRST_RESID 15 DATA SEQUENCE HDRPWWGLPC TVTPCFGARL VQEGNRLHYL ADRAGIRGLF SDADAYHLDQ DATA SEQUENCE AFPLLXKQLE LXLTSGELNP RHQHTVTLYA KGLTCKADTL SSCDYVYLAV DATA SEQUENCE YPTP 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.360 175.328 0.053 0.000 0.993 15 H CA 0.000 56.086 56.048 0.063 0.000 1.023 15 H CB 0.000 29.792 29.762 0.050 0.000 1.292 16 D N 0.699 121.076 120.400 -0.038 0.000 2.433 16 D HA 0.185 4.825 4.640 0.000 0.000 0.211 16 D C 0.088 176.380 176.300 -0.014 0.000 1.114 16 D CA -0.108 53.840 54.000 -0.087 0.000 0.837 16 D CB 0.852 41.660 40.800 0.013 0.000 0.984 16 D HN 0.276 nan 8.370 nan 0.000 0.505 17 R N 2.236 122.763 120.500 0.046 0.000 2.490 17 R HA 0.275 4.615 4.340 0.000 0.000 0.280 17 R C -1.778 174.531 176.300 0.015 0.000 1.077 17 R CA -0.870 55.280 56.100 0.084 0.000 1.065 17 R CB 0.439 30.847 30.300 0.179 0.000 1.003 17 R HN 0.055 nan 8.270 nan 0.000 0.470 18 P HA 0.056 nan 4.420 nan 0.000 0.293 18 P C -0.970 176.219 177.300 -0.186 0.000 1.304 18 P CA -0.565 62.412 63.100 -0.204 0.000 0.767 18 P CB 0.761 32.215 31.700 -0.410 0.000 1.247 19 W N 0.796 121.866 121.300 -0.383 0.000 2.361 19 W HA 0.206 4.866 4.660 0.000 0.000 0.309 19 W C -0.747 175.568 176.519 -0.340 0.000 1.122 19 W CA -0.684 56.509 57.345 -0.253 0.000 1.208 19 W CB 0.859 30.241 29.460 -0.131 0.000 1.246 19 W HN 0.446 nan 8.180 nan 0.000 0.490 20 W N 3.691 124.713 121.300 -0.464 0.000 3.103 20 W HA 0.247 4.907 4.660 0.000 0.000 0.325 20 W C 1.294 177.497 176.519 -0.526 0.000 1.170 20 W CA -0.054 57.049 57.345 -0.403 0.000 1.712 20 W CB 0.163 29.407 29.460 -0.360 0.000 1.068 20 W HN 0.353 nan 8.180 nan 0.000 0.592 21 G N 0.693 108.876 108.800 -1.028 0.000 2.525 21 G HA2 0.367 4.328 3.960 0.000 0.000 0.287 21 G HA3 0.367 4.328 3.960 0.000 0.000 0.287 21 G C -0.872 174.063 174.900 0.058 0.000 1.350 21 G CA -0.773 43.974 45.100 -0.587 0.000 1.039 21 G HN -0.098 nan 8.290 nan 0.000 0.513 22 L N 0.626 121.995 121.223 0.244 0.000 2.456 22 L HA 0.328 4.668 4.340 0.000 0.000 0.272 22 L C -1.884 175.231 176.870 0.408 0.000 1.189 22 L CA -0.975 54.033 54.840 0.280 0.000 0.846 22 L CB 0.388 42.589 42.059 0.238 0.000 1.111 22 L HN 0.181 nan 8.230 nan 0.000 0.475 23 P HA 0.064 nan 4.420 nan 0.000 0.264 23 P C -1.136 176.247 177.300 0.138 0.000 1.183 23 P CA -0.000 63.206 63.100 0.177 0.000 0.763 23 P CB 0.402 32.132 31.700 0.051 0.000 0.807 24 C N 2.718 122.030 119.300 0.020 0.000 3.199 24 C HA 0.364 4.824 4.460 0.000 0.000 0.392 24 C C 0.957 175.815 174.990 -0.221 0.000 1.050 24 C CA 0.124 59.110 59.018 -0.054 0.000 1.222 24 C CB 0.764 28.557 27.740 0.090 0.000 1.595 24 C HN 0.760 nan 8.230 nan 0.000 0.560 25 T N 0.905 115.327 114.554 -0.219 0.000 3.092 25 T HA 0.285 4.635 4.350 0.000 0.000 0.258 25 T C 0.185 174.730 174.700 -0.259 0.000 1.031 25 T CA -0.016 61.943 62.100 -0.235 0.000 0.925 25 T CB -0.186 68.579 68.868 -0.172 0.000 1.036 25 T HN 0.582 nan 8.240 nan 0.000 0.544 26 V N 1.903 121.617 119.914 -0.334 0.000 2.649 26 V HA 0.583 4.703 4.120 0.000 0.000 0.292 26 V C 0.423 176.362 176.094 -0.257 0.000 1.055 26 V CA -0.351 61.731 62.300 -0.362 0.000 1.023 26 V CB 1.322 32.699 31.823 -0.742 0.000 0.992 26 V HN 0.483 nan 8.190 nan 0.000 0.480 27 T N 5.288 119.724 114.554 -0.196 0.000 2.886 27 T HA 0.613 4.963 4.350 0.000 0.000 0.292 27 T C -2.633 171.962 174.700 -0.175 0.000 1.012 27 T CA -1.265 60.725 62.100 -0.185 0.000 0.982 27 T CB 1.810 70.578 68.868 -0.167 0.000 1.018 27 T HN 0.575 nan 8.240 nan 0.000 0.451 28 P HA 0.571 nan 4.420 nan 0.000 0.273 28 P C -1.117 175.952 177.300 -0.386 0.000 1.250 28 P CA -0.537 62.276 63.100 -0.478 0.000 0.793 28 P CB 0.476 31.583 31.700 -0.988 0.000 1.011 29 C N 1.548 120.743 119.300 -0.176 0.000 3.113 29 C HA 0.572 5.032 4.460 0.000 0.000 0.376 29 C C -1.580 173.871 174.990 0.768 0.000 1.077 29 C CA -0.787 58.444 59.018 0.354 0.000 1.253 29 C CB -0.241 27.670 27.740 0.285 0.000 1.637 29 C HN 0.557 nan 8.230 nan 0.000 0.535 30 F N 4.555 124.959 119.950 0.757 0.000 2.415 30 F HA 0.728 5.255 4.527 0.000 0.000 0.348 30 F C 0.227 176.230 175.800 0.338 0.000 1.119 30 F CA 0.179 58.494 58.000 0.525 0.000 1.069 30 F CB 1.271 40.445 39.000 0.291 0.000 1.124 30 F HN 0.822 nan 8.300 nan 0.000 0.472 31 G N 3.781 112.128 108.800 -0.756 0.000 2.566 31 G HA2 0.775 4.735 3.960 0.000 0.000 0.311 31 G HA3 0.775 4.735 3.960 0.000 0.000 0.311 31 G C -2.023 172.207 174.900 -1.116 0.000 1.322 31 G CA -0.554 43.835 45.100 -1.184 0.000 0.969 31 G HN 1.077 nan 8.290 nan 0.000 0.490 32 A N 2.017 124.413 122.820 -0.707 0.000 2.594 32 A HA 0.839 5.159 4.320 0.000 0.000 0.295 32 A C -0.665 176.772 177.584 -0.245 0.000 1.071 32 A CA -0.851 50.947 52.037 -0.397 0.000 0.685 32 A CB 1.764 20.656 19.000 -0.180 0.000 1.285 32 A HN 0.735 nan 8.150 nan 0.000 0.405 33 R N 2.341 122.684 120.500 -0.262 0.000 2.287 33 R HA 0.534 4.874 4.340 0.000 0.000 0.316 33 R C -1.253 174.899 176.300 -0.246 0.000 1.050 33 R CA -0.403 55.450 56.100 -0.411 0.000 0.983 33 R CB 0.064 30.040 30.300 -0.540 0.000 1.140 33 R HN 0.721 nan 8.270 nan 0.000 0.528 34 L N 3.665 124.822 121.223 -0.111 0.000 2.397 34 L HA 0.281 4.621 4.340 0.000 0.000 0.271 34 L C 0.052 176.962 176.870 0.067 0.000 1.148 34 L CA -0.727 54.128 54.840 0.024 0.000 0.825 34 L CB 1.358 43.452 42.059 0.058 0.000 1.117 34 L HN 0.223 nan 8.230 nan 0.000 0.456 35 V N 2.570 122.547 119.914 0.106 0.000 2.432 35 V HA 0.181 4.301 4.120 0.000 0.000 0.275 35 V C 0.089 176.228 176.094 0.075 0.000 1.043 35 V CA -0.473 61.903 62.300 0.127 0.000 0.925 35 V CB 1.391 33.293 31.823 0.132 0.000 0.985 35 V HN 0.862 nan 8.190 nan 0.000 0.466 36 Q N 3.944 123.748 119.800 0.008 0.000 2.333 36 Q HA 0.600 4.940 4.340 0.000 0.000 0.265 36 Q C -0.595 175.394 176.000 -0.019 0.000 0.989 36 Q CA -0.676 55.113 55.803 -0.023 0.000 0.842 36 Q CB 1.526 30.246 28.738 -0.030 0.000 1.262 36 Q HN 0.872 nan 8.270 nan 0.000 0.451 37 E N 3.058 123.255 120.200 -0.004 0.000 2.346 37 E HA 0.529 4.880 4.350 0.000 0.000 0.239 37 E C 0.343 176.935 176.600 -0.013 0.000 0.943 37 E CA -0.462 55.947 56.400 0.014 0.000 0.751 37 E CB 0.856 30.612 29.700 0.093 0.000 1.241 37 E HN 0.974 nan 8.360 nan 0.000 0.423 38 G N 4.195 112.982 108.800 -0.021 0.000 2.536 38 G HA2 -0.374 3.586 3.960 0.000 0.000 0.277 38 G HA3 -0.374 3.586 3.960 0.000 0.000 0.277 38 G C 0.467 175.347 174.900 -0.033 0.000 1.155 38 G CA 0.228 45.314 45.100 -0.022 0.000 0.960 38 G HN 0.528 nan 8.290 nan 0.000 0.544 39 N N 1.679 120.356 118.700 -0.039 0.000 2.280 39 N HA 0.105 4.845 4.740 0.000 0.000 0.192 39 N C 0.932 176.396 175.510 -0.077 0.000 1.109 39 N CA 0.362 53.384 53.050 -0.048 0.000 0.855 39 N CB 0.320 38.783 38.487 -0.039 0.000 0.974 39 N HN 0.465 nan 8.380 nan 0.000 0.482 40 R N 0.470 120.908 120.500 -0.103 0.000 2.486 40 R HA 0.503 4.843 4.340 0.000 0.000 0.286 40 R C -0.333 175.808 176.300 -0.265 0.000 0.999 40 R CA -0.426 55.559 56.100 -0.192 0.000 0.993 40 R CB 1.640 31.804 30.300 -0.226 0.000 1.084 40 R HN -0.068 nan 8.270 nan 0.000 0.487 41 L N 2.893 123.925 121.223 -0.317 0.000 2.365 41 L HA 0.427 4.767 4.340 0.000 0.000 0.273 41 L C -0.527 176.137 176.870 -0.344 0.000 1.000 41 L CA -0.800 53.889 54.840 -0.252 0.000 0.819 41 L CB 1.752 43.734 42.059 -0.128 0.000 1.284 41 L HN 0.461 nan 8.230 nan 0.000 0.418 42 H N 2.389 121.475 119.070 0.027 0.000 2.539 42 H HA 0.195 4.751 4.556 0.000 0.000 0.332 42 H C -1.258 174.131 175.328 0.101 0.000 1.031 42 H CA -0.545 55.532 56.048 0.049 0.000 1.206 42 H CB 1.933 31.699 29.762 0.007 0.000 1.446 42 H HN 0.421 nan 8.280 nan 0.000 0.496 43 Y N 4.254 124.647 120.300 0.155 0.000 2.336 43 Y HA 0.333 4.883 4.550 0.000 0.000 0.335 43 Y C -1.056 174.898 175.900 0.091 0.000 1.046 43 Y CA -0.703 57.493 58.100 0.160 0.000 1.198 43 Y CB 0.487 39.144 38.460 0.328 0.000 1.182 43 Y HN 0.470 nan 8.280 nan 0.000 0.502 44 L N 7.521 128.402 121.223 -0.571 0.000 2.342 44 L HA 0.463 4.803 4.340 0.000 0.000 0.276 44 L C 0.976 177.311 176.870 -0.892 0.000 0.997 44 L CA -0.625 53.835 54.840 -0.633 0.000 0.838 44 L CB 1.682 43.513 42.059 -0.379 0.000 1.224 44 L HN 0.906 nan 8.230 nan 0.000 0.416 45 A N 2.059 124.337 122.820 -0.903 0.000 2.076 45 A HA -0.188 4.133 4.320 0.000 0.000 0.220 45 A C 1.702 179.105 177.584 -0.301 0.000 1.160 45 A CA 1.745 53.467 52.037 -0.525 0.000 0.653 45 A CB -0.356 18.502 19.000 -0.236 0.000 0.801 45 A HN 0.882 nan 8.150 nan 0.000 0.455 46 D N -1.590 118.605 120.400 -0.341 0.000 2.363 46 D HA -0.076 4.564 4.640 0.000 0.000 0.220 46 D C 0.555 176.525 176.300 -0.549 0.000 0.994 46 D CA 0.333 54.154 54.000 -0.299 0.000 0.890 46 D CB -0.102 40.547 40.800 -0.251 0.000 0.906 46 D HN 0.234 nan 8.370 nan 0.000 0.530 47 R N 0.513 120.571 120.500 -0.737 0.000 2.776 47 R HA 0.610 4.951 4.340 0.000 0.000 0.391 47 R C -0.395 175.426 176.300 -0.799 0.000 1.116 47 R CA -0.263 55.017 56.100 -1.366 0.000 1.056 47 R CB 1.232 30.845 30.300 -1.145 0.000 1.369 47 R HN 0.176 nan 8.270 nan 0.000 0.590 48 A N -1.077 121.520 122.820 -0.373 0.000 2.588 48 A HA 0.923 5.244 4.320 0.000 0.000 0.290 48 A C -0.703 176.923 177.584 0.070 0.000 1.136 48 A CA -0.349 51.609 52.037 -0.131 0.000 0.681 48 A CB 2.032 21.063 19.000 0.051 0.000 1.282 48 A HN 0.287 nan 8.150 nan 0.000 0.421 49 G N -1.137 107.671 108.800 0.013 0.000 2.338 49 G HA2 0.538 4.498 3.960 0.000 0.000 0.295 49 G HA3 0.538 4.498 3.960 0.000 0.000 0.295 49 G C -1.881 173.205 174.900 0.309 0.000 1.461 49 G CA -0.496 44.730 45.100 0.211 0.000 0.817 49 G HN 0.851 nan 8.290 nan 0.000 0.556 50 I N 0.169 120.990 120.570 0.420 0.000 2.509 50 I HA 0.516 4.686 4.170 0.000 0.000 0.293 50 I C 0.107 176.462 176.117 0.398 0.000 1.020 50 I CA -0.831 60.779 61.300 0.517 0.000 1.088 50 I CB 2.422 40.729 38.000 0.512 0.000 1.267 50 I HN 0.292 nan 8.210 nan 0.000 0.430 51 R N 3.133 123.835 120.500 0.337 0.000 2.407 51 R HA 0.675 5.015 4.340 0.000 0.000 0.303 51 R C 0.365 176.674 176.300 0.015 0.000 0.981 51 R CA 0.085 56.241 56.100 0.094 0.000 0.905 51 R CB 1.716 31.934 30.300 -0.137 0.000 1.099 51 R HN 0.932 nan 8.270 nan 0.000 0.459 52 G N 1.549 110.349 108.800 -0.002 0.000 2.598 52 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 52 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 52 G C -1.482 173.418 174.900 0.000 0.000 1.302 52 G CA -0.246 44.833 45.100 -0.036 0.000 0.903 52 G HN 0.503 nan 8.290 nan 0.000 0.575 53 L N -0.670 120.528 121.223 -0.041 0.000 2.439 53 L HA 0.801 5.142 4.340 0.000 0.000 0.270 53 L C -0.546 176.326 176.870 0.003 0.000 0.972 53 L CA -0.869 53.989 54.840 0.030 0.000 0.836 53 L CB 1.300 43.385 42.059 0.044 0.000 1.255 53 L HN 0.539 nan 8.230 nan 0.000 0.404 54 F N 2.303 122.299 119.950 0.076 0.000 2.418 54 F HA 0.436 4.963 4.527 0.000 0.000 0.341 54 F C 1.222 177.047 175.800 0.042 0.000 1.120 54 F CA 0.348 58.389 58.000 0.069 0.000 1.232 54 F CB 1.342 40.383 39.000 0.068 0.000 1.175 54 F HN 0.666 nan 8.300 nan 0.000 0.569 55 S N 0.975 116.821 115.700 0.243 0.000 2.584 55 S HA 0.045 4.515 4.470 0.000 0.000 0.270 55 S C 0.640 175.306 174.600 0.110 0.000 1.346 55 S CA -0.838 57.441 58.200 0.131 0.000 1.018 55 S CB 0.876 64.134 63.200 0.096 0.000 0.899 55 S HN 0.597 nan 8.310 nan 0.000 0.542 56 D N 1.801 122.232 120.400 0.052 0.000 2.149 56 D HA -0.079 4.561 4.640 0.000 0.000 0.198 56 D C 2.174 178.456 176.300 -0.031 0.000 0.990 56 D CA 1.798 55.808 54.000 0.017 0.000 0.839 56 D CB -0.848 39.948 40.800 -0.007 0.000 0.948 56 D HN 0.718 nan 8.370 nan 0.000 0.460 57 A N 1.093 123.868 122.820 -0.076 0.000 1.877 57 A HA -0.196 4.124 4.320 0.000 0.000 0.216 57 A C 1.881 179.242 177.584 -0.372 0.000 1.186 57 A CA 1.723 53.617 52.037 -0.238 0.000 0.620 57 A CB -0.394 18.500 19.000 -0.176 0.000 0.822 57 A HN 0.032 nan 8.150 nan 0.000 0.443 58 D N -0.032 120.309 120.400 -0.099 0.000 2.117 58 D HA -0.032 4.608 4.640 0.000 0.000 0.198 58 D C 2.283 178.512 176.300 -0.118 0.000 0.982 58 D CA 1.466 55.472 54.000 0.012 0.000 0.828 58 D CB -0.458 40.508 40.800 0.277 0.000 0.967 58 D HN 0.402 nan 8.370 nan 0.000 0.464 59 A N 0.264 123.017 122.820 -0.112 0.000 1.908 59 A HA -0.240 4.080 4.320 0.000 0.000 0.218 59 A C 2.214 179.696 177.584 -0.170 0.000 1.181 59 A CA 1.460 53.364 52.037 -0.220 0.000 0.627 59 A CB -1.128 17.831 19.000 -0.068 0.000 0.818 59 A HN 0.389 nan 8.150 nan 0.000 0.445 60 Y N -0.058 120.119 120.300 -0.204 0.000 2.242 60 Y HA -0.234 4.316 4.550 0.000 0.000 0.291 60 Y C 2.336 178.197 175.900 -0.066 0.000 1.137 60 Y CA 2.230 60.239 58.100 -0.152 0.000 1.181 60 Y CB -0.416 37.950 38.460 -0.158 0.000 0.989 60 Y HN 0.567 nan 8.280 nan 0.000 0.527 61 H N -1.238 117.795 119.070 -0.061 0.000 2.389 61 H HA -0.157 4.399 4.556 0.000 0.000 0.299 61 H C 2.045 177.243 175.328 -0.216 0.000 1.081 61 H CA 0.909 56.880 56.048 -0.128 0.000 1.345 61 H CB -0.047 29.715 29.762 -0.000 0.000 1.393 61 H HN 0.354 nan 8.280 nan 0.000 0.520 62 L N 1.474 122.608 121.223 -0.148 0.000 2.012 62 L HA -0.196 4.145 4.340 0.000 0.000 0.210 62 L C 1.247 177.945 176.870 -0.287 0.000 1.073 62 L CA 1.906 56.583 54.840 -0.272 0.000 0.748 62 L CB -0.473 41.267 42.059 -0.533 0.000 0.891 62 L HN 0.119 nan 8.230 nan 0.000 0.431 63 D N -0.883 119.308 120.400 -0.349 0.000 2.123 63 D HA -0.227 4.414 4.640 0.000 0.000 0.196 63 D C 2.225 178.376 176.300 -0.249 0.000 0.992 63 D CA 1.561 55.363 54.000 -0.330 0.000 0.833 63 D CB -0.139 40.463 40.800 -0.331 0.000 0.954 63 D HN 0.519 nan 8.370 nan 0.000 0.455 64 Q N -0.291 119.316 119.800 -0.322 0.000 2.084 64 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 64 Q C 2.034 177.958 176.000 -0.128 0.000 0.978 64 Q CA 1.403 57.053 55.803 -0.255 0.000 0.844 64 Q CB -0.096 28.463 28.738 -0.299 0.000 0.898 64 Q HN 0.292 nan 8.270 nan 0.000 0.426 65 A N -0.307 122.455 122.820 -0.097 0.000 2.132 65 A HA -0.054 4.266 4.320 0.000 0.000 0.213 65 A C 1.613 179.177 177.584 -0.033 0.000 1.154 65 A CA -0.038 51.963 52.037 -0.061 0.000 0.753 65 A CB -0.413 18.556 19.000 -0.053 0.000 0.826 65 A HN 0.334 nan 8.150 nan 0.000 0.469 66 F N 1.758 121.586 119.950 -0.203 0.000 2.063 66 F HA -0.143 4.384 4.527 0.001 0.000 0.298 66 F C -0.558 175.149 175.800 -0.155 0.000 1.109 66 F CA 2.298 60.169 58.000 -0.216 0.000 1.212 66 F CB -1.285 37.530 39.000 -0.309 0.000 0.973 66 F HN 0.177 nan 8.300 nan 0.000 0.480 67 P HA -0.201 nan 4.420 nan 0.000 0.215 67 P C 1.979 179.173 177.300 -0.178 0.000 1.157 67 P CA 1.414 64.420 63.100 -0.157 0.000 0.874 67 P CB -0.145 31.516 31.700 -0.065 0.000 0.790 68 L N -1.375 119.769 121.223 -0.132 0.000 2.046 68 L HA -0.076 4.264 4.340 0.000 0.000 0.208 68 L C 1.264 178.047 176.870 -0.145 0.000 1.077 68 L CA 1.385 56.158 54.840 -0.112 0.000 0.747 68 L CB -1.175 40.837 42.059 -0.079 0.000 0.896 68 L HN -0.148 nan 8.230 nan 0.000 0.432 72 Q N 1.279 121.021 119.800 -0.097 0.000 2.135 72 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 72 Q C 2.040 178.001 176.000 -0.065 0.000 0.981 72 Q CA 1.507 57.268 55.803 -0.070 0.000 0.856 72 Q CB -0.006 28.692 28.738 -0.067 0.000 0.902 72 Q HN 0.210 nan 8.270 nan 0.000 0.425 73 L N 0.389 121.562 121.223 -0.084 0.000 2.109 73 L HA -0.152 4.188 4.340 0.000 0.000 0.207 73 L C 2.112 178.947 176.870 -0.058 0.000 1.086 73 L CA 1.024 55.825 54.840 -0.066 0.000 0.760 73 L CB -0.311 41.701 42.059 -0.078 0.000 0.910 73 L HN 0.256 nan 8.230 nan 0.000 0.437 74 E N 0.042 120.196 120.200 -0.076 0.000 2.106 74 E HA -0.161 4.189 4.350 0.000 0.000 0.192 74 E C 0.968 177.537 176.600 -0.051 0.000 0.984 74 E CA 0.277 56.635 56.400 -0.070 0.000 0.806 74 E CB 0.005 29.653 29.700 -0.087 0.000 0.750 74 E HN 0.174 nan 8.360 nan 0.000 0.458 78 T N -0.687 113.853 114.554 -0.024 0.000 2.978 78 T HA -0.004 4.346 4.350 0.000 0.000 0.262 78 T C 1.576 176.264 174.700 -0.020 0.000 1.063 78 T CA 1.488 63.574 62.100 -0.023 0.000 1.140 78 T CB -0.077 68.775 68.868 -0.027 0.000 0.886 78 T HN 0.557 nan 8.240 nan 0.000 0.470 79 S N 0.066 115.754 115.700 -0.020 0.000 2.528 79 S HA 0.370 4.840 4.470 0.000 0.000 0.219 79 S C 1.911 176.495 174.600 -0.027 0.000 0.985 79 S CA 0.705 58.892 58.200 -0.021 0.000 0.914 79 S CB -0.020 63.167 63.200 -0.020 0.000 0.776 79 S HN 0.628 nan 8.310 nan 0.000 0.526 80 G N 1.308 110.093 108.800 -0.025 0.000 2.217 80 G HA2 -0.332 3.629 3.960 0.000 0.000 0.246 80 G HA3 -0.332 3.629 3.960 0.000 0.000 0.246 80 G C 0.608 175.474 174.900 -0.056 0.000 0.990 80 G CA 0.459 45.539 45.100 -0.034 0.000 0.627 80 G HN 0.522 nan 8.290 nan 0.000 0.522 81 E N -0.433 119.741 120.200 -0.045 0.000 2.171 81 E HA 0.004 4.354 4.350 0.000 0.000 0.197 81 E C 0.895 177.499 176.600 0.007 0.000 0.997 81 E CA 0.650 57.024 56.400 -0.044 0.000 0.810 81 E CB -0.073 29.628 29.700 0.002 0.000 0.738 81 E HN 0.534 nan 8.360 nan 0.000 0.467 82 L N 1.806 123.044 121.223 0.024 0.000 2.277 82 L HA 0.270 4.611 4.340 0.000 0.000 0.284 82 L C -0.668 176.228 176.870 0.042 0.000 1.028 82 L CA -0.609 54.268 54.840 0.062 0.000 0.835 82 L CB 1.181 43.272 42.059 0.054 0.000 1.215 82 L HN -0.008 nan 8.230 nan 0.000 0.425 83 N N 4.516 123.251 118.700 0.058 0.000 2.392 83 N HA 0.383 5.123 4.740 0.000 0.000 0.283 83 N C -2.032 173.545 175.510 0.112 0.000 1.003 83 N CA -1.834 51.258 53.050 0.069 0.000 0.892 83 N CB 2.171 40.698 38.487 0.067 0.000 1.193 83 N HN 0.103 nan 8.380 nan 0.000 0.487 84 P HA -0.141 nan 4.420 nan 0.000 0.218 84 P C 0.771 178.127 177.300 0.092 0.000 1.146 84 P CA 1.092 64.240 63.100 0.079 0.000 0.813 84 P CB 0.324 32.048 31.700 0.040 0.000 0.778 85 R N -1.863 118.695 120.500 0.097 0.000 2.254 85 R HA 0.043 4.383 4.340 0.000 0.000 0.193 85 R C 0.626 176.992 176.300 0.110 0.000 0.929 85 R CA 0.423 56.575 56.100 0.086 0.000 1.038 85 R CB -0.921 29.416 30.300 0.061 0.000 1.009 85 R HN 0.140 nan 8.270 nan 0.000 0.512 86 H N 1.651 120.750 119.070 0.050 0.000 2.652 86 H HA 0.193 4.749 4.556 -0.000 0.000 0.298 86 H C -1.058 174.326 175.328 0.093 0.000 1.076 86 H CA -0.346 55.736 56.048 0.057 0.000 1.360 86 H CB 0.933 30.718 29.762 0.037 0.000 1.421 86 H HN 0.103 nan 8.280 nan 0.000 0.464 87 Q N 6.213 126.102 119.800 0.148 0.000 2.324 87 Q HA 0.088 4.428 4.340 0.000 0.000 0.257 87 Q C -1.247 174.991 176.000 0.396 0.000 1.080 87 Q CA 0.114 56.036 55.803 0.198 0.000 0.907 87 Q CB -0.299 28.474 28.738 0.058 0.000 1.274 87 Q HN 0.806 nan 8.270 nan 0.000 0.434 88 H N 2.618 121.849 119.070 0.268 0.000 3.042 88 H HA 0.276 4.833 4.556 0.001 0.000 0.345 88 H C -1.353 174.042 175.328 0.111 0.000 1.052 88 H CA -0.343 55.829 56.048 0.206 0.000 1.311 88 H CB 1.488 31.341 29.762 0.153 0.000 1.810 88 H HN 0.455 nan 8.280 nan 0.000 0.505 89 T N 5.270 119.563 114.554 -0.435 0.000 2.743 89 T HA 0.304 4.655 4.350 0.000 0.000 0.293 89 T C 0.630 175.056 174.700 -0.456 0.000 0.945 89 T CA -0.524 61.388 62.100 -0.313 0.000 1.030 89 T CB 0.704 69.488 68.868 -0.141 0.000 0.912 89 T HN 0.421 nan 8.240 nan 0.000 0.483 90 V N 1.689 121.473 119.914 -0.217 0.000 2.837 90 V HA 0.838 4.958 4.120 0.000 0.000 0.310 90 V C 0.015 176.056 176.094 -0.089 0.000 1.059 90 V CA -0.664 61.568 62.300 -0.113 0.000 1.004 90 V CB 1.642 33.460 31.823 -0.008 0.000 1.045 90 V HN 0.775 nan 8.190 nan 0.000 0.465 91 T N 4.564 119.066 114.554 -0.086 0.000 2.848 91 T HA 0.736 5.086 4.350 0.000 0.000 0.285 91 T C -0.602 173.955 174.700 -0.238 0.000 0.995 91 T CA -0.304 61.687 62.100 -0.181 0.000 0.970 91 T CB 1.207 69.965 68.868 -0.184 0.000 0.976 91 T HN 0.679 nan 8.240 nan 0.000 0.441 92 L N 2.587 123.593 121.223 -0.361 0.000 2.354 92 L HA 0.669 5.010 4.340 0.000 0.000 0.264 92 L C -1.440 175.138 176.870 -0.486 0.000 1.008 92 L CA -1.176 53.497 54.840 -0.278 0.000 0.819 92 L CB 1.952 43.931 42.059 -0.132 0.000 1.339 92 L HN 0.641 nan 8.230 nan 0.000 0.420 93 Y N 0.725 121.004 120.300 -0.035 0.000 2.425 93 Y HA 0.777 5.327 4.550 0.000 0.000 0.344 93 Y C -0.057 175.819 175.900 -0.041 0.000 0.969 93 Y CA -0.826 57.249 58.100 -0.041 0.000 1.052 93 Y CB 2.336 40.778 38.460 -0.030 0.000 1.215 93 Y HN 0.556 nan 8.280 nan 0.000 0.451 94 A N 2.521 125.399 122.820 0.097 0.000 2.491 94 A HA 0.554 4.874 4.320 0.000 0.000 0.293 94 A C -0.749 176.839 177.584 0.007 0.000 1.047 94 A CA -1.334 50.721 52.037 0.030 0.000 0.735 94 A CB 0.763 19.758 19.000 -0.009 0.000 1.281 94 A HN 0.821 nan 8.150 nan 0.000 0.398 95 K N 1.511 121.888 120.400 -0.037 0.000 3.490 95 K HA -0.217 4.103 4.320 0.000 0.000 0.273 95 K C 1.021 177.608 176.600 -0.021 0.000 0.916 95 K CA 1.093 57.312 56.287 -0.114 0.000 0.718 95 K CB -1.701 30.668 32.500 -0.219 0.000 1.477 95 K HN 2.479 nan 8.250 nan 0.000 0.452 96 G N -0.102 108.718 108.800 0.033 0.000 2.203 96 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 96 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 96 G C 0.026 175.002 174.900 0.128 0.000 1.012 96 G CA 0.659 45.816 45.100 0.095 0.000 0.749 96 G HN 0.365 nan 8.290 nan 0.000 0.512 97 L N 0.042 121.324 121.223 0.099 0.000 2.365 97 L HA 0.598 4.939 4.340 0.000 0.000 0.273 97 L C 0.065 176.920 176.870 -0.025 0.000 1.000 97 L CA -0.872 54.005 54.840 0.062 0.000 0.819 97 L CB 2.374 44.465 42.059 0.054 0.000 1.284 97 L HN 0.050 nan 8.230 nan 0.000 0.418 98 T N 1.086 115.508 114.554 -0.220 0.000 2.795 98 T HA 0.263 4.613 4.350 0.000 0.000 0.282 98 T C -0.723 173.674 174.700 -0.505 0.000 0.980 98 T CA -0.271 61.553 62.100 -0.460 0.000 1.012 98 T CB 1.202 69.678 68.868 -0.654 0.000 0.936 98 T HN 0.592 nan 8.240 nan 0.000 0.457 99 C N 5.777 124.852 119.300 -0.376 0.000 2.319 99 C HA 0.637 5.097 4.460 0.000 0.000 0.323 99 C C -0.628 174.270 174.990 -0.153 0.000 1.277 99 C CA -0.921 57.989 59.018 -0.181 0.000 1.517 99 C CB -0.352 27.330 27.740 -0.097 0.000 2.206 99 C HN 0.687 nan 8.230 nan 0.000 0.486 100 K N 4.185 124.576 120.400 -0.014 0.000 2.244 100 K HA 0.803 5.123 4.320 0.000 0.000 0.260 100 K C -0.455 176.186 176.600 0.069 0.000 0.951 100 K CA -0.057 56.249 56.287 0.033 0.000 0.826 100 K CB 1.917 34.503 32.500 0.143 0.000 1.108 100 K HN 0.855 nan 8.250 nan 0.000 0.433 101 A N 2.227 125.070 122.820 0.038 0.000 2.515 101 A HA 0.664 4.984 4.320 0.000 0.000 0.298 101 A C -1.506 176.119 177.584 0.069 0.000 1.059 101 A CA -0.547 51.532 52.037 0.070 0.000 0.698 101 A CB 1.622 20.650 19.000 0.047 0.000 1.289 101 A HN 0.638 nan 8.150 nan 0.000 0.404 102 D N -0.006 120.473 120.400 0.133 0.000 2.769 102 D HA 0.310 4.951 4.640 0.000 0.000 0.219 102 D C 0.833 177.279 176.300 0.244 0.000 1.245 102 D CA 0.526 54.612 54.000 0.143 0.000 0.801 102 D CB 2.026 42.887 40.800 0.102 0.000 1.598 102 D HN 0.551 nan 8.370 nan 0.000 0.485 103 T N 0.177 114.866 114.554 0.225 0.000 3.023 103 T HA 0.087 4.437 4.350 0.000 0.000 0.266 103 T C 1.650 176.540 174.700 0.318 0.000 1.093 103 T CA 0.286 62.553 62.100 0.278 0.000 1.129 103 T CB -0.067 68.917 68.868 0.194 0.000 0.899 103 T HN 0.555 nan 8.240 nan 0.000 0.491 104 L N 0.582 121.919 121.223 0.190 0.000 3.865 104 L HA -0.273 4.068 4.340 0.000 0.000 0.408 104 L C 0.881 177.812 176.870 0.103 0.000 1.209 104 L CA 0.232 55.118 54.840 0.078 0.000 0.940 104 L CB -2.665 39.321 42.059 -0.122 0.000 1.971 104 L HN 0.508 nan 8.230 nan 0.000 0.899 105 S N -2.249 113.529 115.700 0.131 0.000 3.146 105 S HA -0.223 4.247 4.470 0.000 0.000 0.285 105 S C 0.860 175.531 174.600 0.119 0.000 1.293 105 S CA 1.369 59.633 58.200 0.106 0.000 1.137 105 S CB -0.927 62.309 63.200 0.060 0.000 1.357 105 S HN 1.009 nan 8.310 nan 0.000 0.678 106 S N 0.678 116.487 115.700 0.182 0.000 2.584 106 S HA 0.315 4.786 4.470 0.000 0.000 0.270 106 S C 1.195 175.853 174.600 0.097 0.000 1.346 106 S CA -0.178 58.142 58.200 0.201 0.000 1.018 106 S CB 1.086 64.541 63.200 0.424 0.000 0.899 106 S HN 1.077 nan 8.310 nan 0.000 0.542 107 C N 0.382 119.695 119.300 0.021 0.000 2.492 107 C HA 0.607 5.067 4.460 0.000 0.000 0.317 107 C C 0.285 175.185 174.990 -0.151 0.000 1.347 107 C CA -0.503 58.492 59.018 -0.037 0.000 1.759 107 C CB -1.743 25.983 27.740 -0.024 0.000 2.127 107 C HN 0.821 nan 8.230 nan 0.000 0.579 108 D N -1.419 118.804 120.400 -0.295 0.000 2.153 108 D HA 0.148 4.788 4.640 0.000 0.000 0.388 108 D C -0.283 175.641 176.300 -0.626 0.000 1.014 108 D CA 0.475 54.122 54.000 -0.588 0.000 0.906 108 D CB 0.370 40.560 40.800 -1.017 0.000 1.552 108 D HN 0.561 nan 8.370 nan 0.000 0.522 109 Y N -0.011 120.290 120.300 0.001 0.000 2.698 109 Y HA 0.672 5.222 4.550 0.001 0.000 0.332 109 Y C -0.160 175.710 175.900 -0.050 0.000 1.119 109 Y CA -1.299 56.743 58.100 -0.096 0.000 1.109 109 Y CB 1.553 39.821 38.460 -0.320 0.000 1.308 109 Y HN -0.424 nan 8.280 nan 0.000 0.499 110 V N 1.179 121.131 119.914 0.063 0.000 2.488 110 V HA 0.292 4.413 4.120 0.000 0.000 0.293 110 V C -1.524 174.558 176.094 -0.019 0.000 1.027 110 V CA -1.073 61.278 62.300 0.084 0.000 0.862 110 V CB 0.678 32.535 31.823 0.057 0.000 1.008 110 V HN 0.558 nan 8.190 nan 0.000 0.428 111 Y N 5.071 125.419 120.300 0.081 0.000 2.336 111 Y HA 0.595 5.145 4.550 0.000 0.000 0.335 111 Y C 0.265 176.184 175.900 0.032 0.000 1.046 111 Y CA -0.349 57.772 58.100 0.034 0.000 1.198 111 Y CB 0.947 39.429 38.460 0.038 0.000 1.182 111 Y HN 0.419 nan 8.280 nan 0.000 0.502 112 L N 2.817 124.104 121.223 0.106 0.000 2.333 112 L HA 0.918 5.258 4.340 0.000 0.000 0.269 112 L C -0.575 176.357 176.870 0.103 0.000 1.010 112 L CA -1.217 53.685 54.840 0.102 0.000 0.818 112 L CB 2.003 44.123 42.059 0.101 0.000 1.306 112 L HN 0.700 nan 8.230 nan 0.000 0.430 113 A N 2.430 125.378 122.820 0.213 0.000 2.442 113 A HA 0.688 5.008 4.320 0.000 0.000 0.284 113 A C -1.419 176.402 177.584 0.395 0.000 1.058 113 A CA -0.374 51.881 52.037 0.364 0.000 0.738 113 A CB 1.486 20.759 19.000 0.455 0.000 1.242 113 A HN 0.315 nan 8.150 nan 0.000 0.421 114 V N 3.925 124.134 119.914 0.491 0.000 2.487 114 V HA 0.709 4.829 4.120 0.000 0.000 0.298 114 V C -0.757 175.687 176.094 0.583 0.000 1.028 114 V CA -0.429 62.105 62.300 0.391 0.000 0.860 114 V CB 0.829 32.886 31.823 0.391 0.000 0.991 114 V HN 0.930 nan 8.190 nan 0.000 0.427 115 Y N 3.491 124.007 120.300 0.361 0.000 2.644 115 Y HA 0.841 5.391 4.550 0.000 0.000 0.338 115 Y C -3.144 172.942 175.900 0.310 0.000 1.119 115 Y CA -3.791 54.526 58.100 0.362 0.000 1.060 115 Y CB 1.105 39.680 38.460 0.192 0.000 1.294 115 Y HN 0.339 nan 8.280 nan 0.000 0.472 116 P HA 0.128 nan 4.420 nan 0.000 0.271 116 P C -0.607 176.861 177.300 0.280 0.000 1.216 116 P CA 0.139 63.428 63.100 0.316 0.000 0.771 116 P CB 0.683 32.547 31.700 0.274 0.000 0.864 117 T N 5.359 120.025 114.554 0.186 0.000 2.853 117 T HA 0.197 4.547 4.350 0.000 0.000 0.298 117 T C -1.565 173.250 174.700 0.191 0.000 0.978 117 T CA -0.572 61.642 62.100 0.190 0.000 1.152 117 T CB -0.541 68.432 68.868 0.174 0.000 0.914 117 T HN 0.355 nan 8.240 nan 0.000 0.539 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 63.189 63.100 0.148 0.000 0.800 118 P CB 0.000 31.789 31.700 0.148 0.000 0.726