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 3dqv_1_Y DATA FIRST_RESID 19 DATA SEQUENCE KKRFEVKKWN AVALWAWDIV VDNCAICRNH IXXXCIECQA NQASATSEEC DATA SEQUENCE TVAWGVCNHA FHFHCISRWL KTRQVCPLDN REWEFQK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.593 176.600 -0.011 0.000 0.988 19 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 19 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 20 K N 1.251 121.649 120.400 -0.004 0.000 2.916 20 K HA 0.297 4.617 4.320 0.001 0.000 0.183 20 K C 0.975 177.555 176.600 -0.033 0.000 1.138 20 K CA 0.293 56.581 56.287 0.001 0.000 1.346 20 K CB 0.127 32.648 32.500 0.034 0.000 1.866 20 K HN 0.443 nan 8.250 nan 0.000 0.503 21 R N -1.449 119.022 120.500 -0.049 0.000 2.495 21 R HA 0.265 4.605 4.340 0.001 0.000 0.299 21 R C -0.688 175.381 176.300 -0.386 0.000 0.902 21 R CA -0.070 55.903 56.100 -0.213 0.000 1.103 21 R CB 0.687 30.836 30.300 -0.251 0.000 1.750 21 R HN 0.204 nan 8.270 nan 0.000 0.480 22 F N 2.474 122.423 119.950 -0.002 0.000 2.828 22 F HA 0.245 4.772 4.527 0.001 0.000 0.355 22 F C -0.304 175.492 175.800 -0.008 0.000 1.200 22 F CA -0.766 57.234 58.000 -0.001 0.000 1.062 22 F CB 1.576 40.575 39.000 -0.003 0.000 1.351 22 F HN -0.064 nan 8.300 nan 0.000 0.504 23 E N 1.395 121.696 120.200 0.169 0.000 2.369 23 E HA 0.673 5.023 4.350 0.001 0.000 0.270 23 E C -1.592 175.061 176.600 0.089 0.000 0.909 23 E CA -1.167 55.289 56.400 0.093 0.000 0.775 23 E CB 2.551 32.281 29.700 0.050 0.000 1.270 23 E HN 0.148 nan 8.360 nan 0.000 0.445 24 V N 2.546 122.489 119.914 0.049 0.000 2.455 24 V HA 0.063 4.183 4.120 0.001 0.000 0.273 24 V C 1.145 177.289 176.094 0.084 0.000 1.045 24 V CA 0.087 62.427 62.300 0.067 0.000 0.976 24 V CB 0.704 32.528 31.823 0.000 0.000 0.993 24 V HN 0.830 nan 8.190 nan 0.000 0.475 25 K N 4.067 124.535 120.400 0.113 0.000 2.244 25 K HA 0.211 4.532 4.320 0.001 0.000 0.200 25 K C 0.352 177.017 176.600 0.109 0.000 1.052 25 K CA 0.503 56.845 56.287 0.092 0.000 0.980 25 K CB 0.440 32.987 32.500 0.078 0.000 0.838 25 K HN 0.483 nan 8.250 nan 0.000 0.481 26 K N -0.088 120.406 120.400 0.157 0.000 2.527 26 K HA 0.181 4.501 4.320 0.001 0.000 0.260 26 K C -1.946 174.822 176.600 0.280 0.000 0.937 26 K CA -0.528 55.854 56.287 0.158 0.000 0.826 26 K CB 1.643 34.194 32.500 0.085 0.000 1.359 26 K HN 0.159 nan 8.250 nan 0.000 0.434 27 W N 3.883 125.189 121.300 0.009 0.000 2.968 27 W HA 0.324 4.985 4.660 0.001 0.000 0.337 27 W C -1.407 175.115 176.519 0.005 0.000 1.060 27 W CA -0.459 56.890 57.345 0.007 0.000 1.240 27 W CB 1.499 30.963 29.460 0.007 0.000 1.370 27 W HN 0.450 nan 8.180 nan 0.000 0.459 28 N N 4.583 122.786 118.700 -0.829 0.000 2.527 28 N HA 0.343 5.084 4.740 0.001 0.000 0.236 28 N C -0.270 174.856 175.510 -0.640 0.000 0.999 28 N CA -0.142 52.586 53.050 -0.536 0.000 0.935 28 N CB 1.706 39.958 38.487 -0.392 0.000 1.132 28 N HN 0.388 nan 8.380 nan 0.000 0.511 29 A N 2.301 124.958 122.820 -0.271 0.000 2.276 29 A HA 0.468 4.788 4.320 0.001 0.000 0.300 29 A C 0.181 177.749 177.584 -0.027 0.000 1.235 29 A CA -0.529 51.484 52.037 -0.040 0.000 0.867 29 A CB 0.354 19.472 19.000 0.196 0.000 1.137 29 A HN 0.379 nan 8.150 nan 0.000 0.527 30 V N 1.746 121.648 119.914 -0.020 0.000 2.435 30 V HA 0.771 4.892 4.120 0.001 0.000 0.290 30 V C 0.446 176.559 176.094 0.031 0.000 1.030 30 V CA -0.090 62.206 62.300 -0.007 0.000 0.881 30 V CB 1.109 32.913 31.823 -0.030 0.000 0.983 30 V HN 1.208 nan 8.190 nan 0.000 0.445 31 A N 4.903 127.746 122.820 0.037 0.000 2.515 31 A HA 0.907 5.227 4.320 0.001 0.000 0.298 31 A C -1.212 176.410 177.584 0.063 0.000 1.059 31 A CA -0.607 51.460 52.037 0.051 0.000 0.698 31 A CB 1.471 20.505 19.000 0.057 0.000 1.289 31 A HN 0.748 nan 8.150 nan 0.000 0.404 32 L N 0.920 122.176 121.223 0.056 0.000 2.334 32 L HA 0.717 5.057 4.340 0.001 0.000 0.272 32 L C -0.482 176.449 176.870 0.101 0.000 1.020 32 L CA -0.552 54.318 54.840 0.050 0.000 0.812 32 L CB 1.703 43.754 42.059 -0.014 0.000 1.264 32 L HN 0.922 nan 8.230 nan 0.000 0.439 33 W N 2.811 124.070 121.300 -0.068 0.000 2.781 33 W HA 0.829 5.489 4.660 0.000 0.000 0.345 33 W C -1.472 174.979 176.519 -0.114 0.000 1.085 33 W CA -0.995 56.285 57.345 -0.108 0.000 1.198 33 W CB 1.437 30.802 29.460 -0.158 0.000 1.423 33 W HN 0.587 nan 8.180 nan 0.000 0.532 34 A N 2.961 125.675 122.820 -0.176 0.000 2.574 34 A HA 0.543 4.863 4.320 0.001 0.000 0.297 34 A C -2.211 175.400 177.584 0.045 0.000 1.062 34 A CA -1.002 50.881 52.037 -0.256 0.000 0.686 34 A CB 0.416 19.343 19.000 -0.121 0.000 1.285 34 A HN 0.728 nan 8.150 nan 0.000 0.403 35 W N 1.999 123.379 121.300 0.134 0.000 2.692 35 W HA 0.295 4.955 4.660 0.001 0.000 0.339 35 W C 0.581 177.161 176.519 0.102 0.000 1.415 35 W CA 0.971 58.418 57.345 0.170 0.000 1.389 35 W CB 0.313 29.851 29.460 0.130 0.000 1.492 35 W HN 0.810 nan 8.180 nan 0.000 0.545 36 D N 3.751 124.317 120.400 0.276 0.000 2.443 36 D HA -0.044 4.597 4.640 0.001 0.000 0.234 36 D C 0.454 176.870 176.300 0.193 0.000 1.172 36 D CA -0.130 53.981 54.000 0.185 0.000 0.878 36 D CB 0.709 41.590 40.800 0.134 0.000 1.204 36 D HN 0.343 nan 8.370 nan 0.000 0.453 37 I N 0.152 120.796 120.570 0.124 0.000 2.618 37 I HA 0.171 4.341 4.170 0.001 0.000 0.284 37 I C -0.248 175.918 176.117 0.083 0.000 1.146 37 I CA -0.810 60.547 61.300 0.095 0.000 1.425 37 I CB 0.330 38.367 38.000 0.062 0.000 1.383 37 I HN -0.038 nan 8.210 nan 0.000 0.562 38 V N 6.350 126.307 119.914 0.072 0.000 2.617 38 V HA 0.132 4.253 4.120 0.001 0.000 0.298 38 V C 1.148 177.253 176.094 0.018 0.000 1.048 38 V CA -0.605 61.725 62.300 0.050 0.000 0.964 38 V CB 1.663 33.514 31.823 0.046 0.000 1.004 38 V HN 0.781 nan 8.190 nan 0.000 0.466 39 V N 0.503 120.416 119.914 -0.003 0.000 2.535 39 V HA 0.008 4.128 4.120 0.001 0.000 0.246 39 V C 0.518 176.583 176.094 -0.049 0.000 1.045 39 V CA 0.862 63.148 62.300 -0.023 0.000 1.058 39 V CB -1.012 30.791 31.823 -0.034 0.000 0.689 39 V HN 1.110 nan 8.190 nan 0.000 0.461 40 D N 1.218 121.575 120.400 -0.073 0.000 2.990 40 D HA -0.123 4.517 4.640 0.001 0.000 0.245 40 D C -0.160 176.034 176.300 -0.176 0.000 1.120 40 D CA 0.482 54.409 54.000 -0.122 0.000 0.838 40 D CB -0.978 39.773 40.800 -0.082 0.000 1.000 40 D HN 0.505 nan 8.370 nan 0.000 0.420 41 N N -0.668 117.899 118.700 -0.223 0.000 3.283 41 N HA 0.586 5.327 4.740 0.001 0.000 0.338 41 N C -0.775 174.495 175.510 -0.400 0.000 1.517 41 N CA -0.437 52.458 53.050 -0.259 0.000 0.733 41 N CB 1.098 39.491 38.487 -0.156 0.000 1.797 41 N HN 0.270 nan 8.380 nan 0.000 0.637 42 C N 0.261 119.334 119.300 -0.379 0.000 2.366 42 C HA 0.723 5.183 4.460 0.001 0.000 0.345 42 C C 1.426 176.201 174.990 -0.359 0.000 1.209 42 C CA -0.234 58.502 59.018 -0.471 0.000 2.050 42 C CB 0.118 27.699 27.740 -0.266 0.000 2.359 42 C HN 0.765 nan 8.230 nan 0.000 0.527 43 A N 3.574 126.088 122.820 -0.510 0.000 2.275 43 A HA 0.280 4.600 4.320 0.001 0.000 0.212 43 A C 1.187 178.740 177.584 -0.052 0.000 1.201 43 A CA 0.544 52.435 52.037 -0.243 0.000 0.843 43 A CB -0.238 18.598 19.000 -0.273 0.000 0.873 43 A HN 0.860 nan 8.150 nan 0.000 0.492 44 I N -1.884 118.686 120.570 0.001 0.000 4.139 44 I HA 0.034 4.204 4.170 0.001 0.000 0.320 44 I C 1.389 177.503 176.117 -0.006 0.000 1.290 44 I CA 0.584 61.857 61.300 -0.046 0.000 1.253 44 I CB 0.926 38.834 38.000 -0.155 0.000 1.122 44 I HN 0.490 nan 8.210 nan 0.000 0.421 45 C N 1.148 120.463 119.300 0.024 0.000 3.489 45 C HA 0.307 4.768 4.460 0.001 0.000 0.264 45 C C 1.146 176.155 174.990 0.032 0.000 2.026 45 C CA -0.794 58.247 59.018 0.038 0.000 1.705 45 C CB -1.073 26.710 27.740 0.071 0.000 3.389 45 C HN 0.542 nan 8.230 nan 0.000 0.459 46 R N 0.201 120.695 120.500 -0.010 0.000 1.748 46 R HA -0.084 4.256 4.340 0.001 0.000 0.182 46 R C -0.247 176.059 176.300 0.009 0.000 0.538 46 R CA 1.765 57.847 56.100 -0.030 0.000 0.416 46 R CB -2.453 27.822 30.300 -0.043 0.000 1.639 46 R HN 1.011 nan 8.270 nan 0.000 0.564 47 N N -1.125 117.611 118.700 0.060 0.000 2.277 47 N HA 0.488 5.229 4.740 0.001 0.000 0.286 47 N C -0.217 175.373 175.510 0.133 0.000 1.140 47 N CA -0.225 52.882 53.050 0.094 0.000 0.799 47 N CB 0.886 39.431 38.487 0.097 0.000 1.596 47 N HN 0.777 nan 8.380 nan 0.000 0.473 48 H N 0.639 119.752 119.070 0.071 0.000 3.231 48 H HA 0.313 4.869 4.556 0.001 0.000 0.280 48 H C 1.089 176.484 175.328 0.112 0.000 0.901 48 H CA 0.918 56.993 56.048 0.046 0.000 1.414 48 H CB -0.708 29.073 29.762 0.031 0.000 1.433 48 H HN 0.739 nan 8.280 nan 0.000 0.549 54 I N 0.924 121.451 120.570 -0.071 0.000 3.565 54 I HA 0.134 4.304 4.170 0.001 0.000 0.287 54 I C 2.457 178.575 176.117 0.001 0.000 1.193 54 I CA 0.385 61.675 61.300 -0.017 0.000 1.402 54 I CB -0.469 37.535 38.000 0.007 0.000 1.284 54 I HN 0.562 nan 8.210 nan 0.000 0.454 55 E N 0.928 121.141 120.200 0.021 0.000 2.070 55 E HA -0.227 4.123 4.350 0.001 0.000 0.197 55 E C 2.072 178.708 176.600 0.060 0.000 1.004 55 E CA 1.479 57.916 56.400 0.062 0.000 0.805 55 E CB -0.402 29.379 29.700 0.135 0.000 0.744 55 E HN 0.458 nan 8.360 nan 0.000 0.451 56 C N 0.678 120.011 119.300 0.054 0.000 2.576 56 C HA 0.061 4.522 4.460 0.001 0.000 0.267 56 C C 2.415 177.414 174.990 0.014 0.000 1.364 56 C CA -0.099 58.947 59.018 0.046 0.000 1.723 56 C CB -0.501 27.264 27.740 0.041 0.000 1.778 56 C HN 0.340 nan 8.230 nan 0.000 0.572 57 Q N 1.041 120.842 119.800 0.003 0.000 2.297 57 Q HA 0.227 4.567 4.340 0.001 0.000 0.203 57 Q C 2.002 178.005 176.000 0.006 0.000 0.931 57 Q CA 1.690 57.493 55.803 -0.001 0.000 0.885 57 Q CB -0.155 28.578 28.738 -0.009 0.000 0.991 57 Q HN 0.497 nan 8.270 nan 0.000 0.498 58 A N -0.095 122.731 122.820 0.010 0.000 1.942 58 A HA 0.263 4.584 4.320 0.001 0.000 0.209 58 A C 1.258 178.850 177.584 0.013 0.000 1.214 58 A CA 0.629 52.673 52.037 0.011 0.000 0.686 58 A CB -1.206 17.801 19.000 0.011 0.000 0.871 58 A HN 0.463 nan 8.150 nan 0.000 0.460 59 N N -0.179 118.532 118.700 0.018 0.000 2.453 59 N HA 0.449 5.189 4.740 0.001 0.000 0.253 59 N C 0.254 175.774 175.510 0.018 0.000 1.252 59 N CA 0.508 53.569 53.050 0.018 0.000 0.917 59 N CB -0.272 38.229 38.487 0.023 0.000 1.117 59 N HN 0.987 nan 8.380 nan 0.000 0.442 60 Q N -0.240 119.569 119.800 0.014 0.000 2.373 60 Q HA 0.647 4.988 4.340 0.001 0.000 0.255 60 Q C 0.929 176.939 176.000 0.017 0.000 0.980 60 Q CA -0.216 55.595 55.803 0.013 0.000 0.882 60 Q CB -0.186 28.558 28.738 0.010 0.000 1.249 60 Q HN 2.079 nan 8.270 nan 0.000 0.438 61 A N 1.063 123.893 122.820 0.017 0.000 2.580 61 A HA 0.530 4.850 4.320 0.001 0.000 0.244 61 A C 0.818 178.413 177.584 0.019 0.000 1.045 61 A CA 1.100 53.150 52.037 0.021 0.000 0.761 61 A CB -0.977 18.034 19.000 0.018 0.000 0.962 61 A HN 2.193 nan 8.150 nan 0.000 0.512 62 S N 0.350 116.063 115.700 0.023 0.000 2.790 62 S HA 0.767 5.237 4.470 0.001 0.000 0.292 62 S C 1.070 175.681 174.600 0.019 0.000 1.197 62 S CA 0.169 58.379 58.200 0.016 0.000 0.851 62 S CB -0.176 63.031 63.200 0.010 0.000 1.217 62 S HN 1.976 nan 8.310 nan 0.000 0.526 63 A N -0.186 122.641 122.820 0.011 0.000 1.986 63 A HA 0.217 4.538 4.320 0.001 0.000 0.220 63 A C 2.257 179.850 177.584 0.015 0.000 1.171 63 A CA 3.387 55.431 52.037 0.012 0.000 0.640 63 A CB -1.763 17.240 19.000 0.005 0.000 0.811 63 A HN 1.668 nan 8.150 nan 0.000 0.451 64 T N -1.282 113.271 114.554 -0.000 0.000 2.732 64 T HA 0.174 4.524 4.350 0.001 0.000 0.261 64 T C 2.376 177.135 174.700 0.097 0.000 1.040 64 T CA 2.866 64.947 62.100 -0.032 0.000 1.145 64 T CB -0.994 67.797 68.868 -0.127 0.000 0.866 64 T HN 0.707 nan 8.240 nan 0.000 0.427 65 S N 1.266 117.024 115.700 0.096 0.000 2.381 65 S HA 0.102 4.572 4.470 0.001 0.000 0.230 65 S C 1.770 176.442 174.600 0.120 0.000 1.052 65 S CA 2.300 60.577 58.200 0.127 0.000 1.068 65 S CB -1.180 62.060 63.200 0.068 0.000 0.918 65 S HN 0.956 nan 8.310 nan 0.000 0.448 66 E N 0.233 120.481 120.200 0.080 0.000 2.467 66 E HA 0.495 4.845 4.350 0.001 0.000 0.321 66 E C 0.546 177.189 176.600 0.071 0.000 1.388 66 E CA 0.912 57.348 56.400 0.060 0.000 1.508 66 E CB -1.749 27.973 29.700 0.036 0.000 1.250 66 E HN 1.020 nan 8.360 nan 0.000 0.500 67 E N -1.341 118.928 120.200 0.115 0.000 2.209 67 E HA 0.113 4.463 4.350 0.001 0.000 0.192 67 E C 0.929 177.599 176.600 0.116 0.000 0.979 67 E CA 0.200 56.673 56.400 0.122 0.000 1.419 67 E CB -1.230 28.575 29.700 0.175 0.000 3.128 67 E HN 0.985 nan 8.360 nan 0.000 0.975 68 C N 3.965 123.319 119.300 0.091 0.000 2.040 68 C HA 0.399 4.859 4.460 0.001 0.000 0.431 68 C C 1.058 176.006 174.990 -0.069 0.000 1.468 68 C CA 1.445 60.356 59.018 -0.178 0.000 1.473 68 C CB -2.302 25.357 27.740 -0.136 0.000 2.716 68 C HN 0.683 nan 8.230 nan 0.000 0.621 69 T N 3.474 118.006 114.554 -0.038 0.000 2.773 69 T HA 0.791 5.141 4.350 0.001 0.000 0.278 69 T C -0.506 174.281 174.700 0.145 0.000 1.011 69 T CA -0.809 61.317 62.100 0.042 0.000 1.014 69 T CB 1.408 70.270 68.868 -0.009 0.000 1.293 69 T HN 0.449 nan 8.240 nan 0.000 0.554 70 V N -0.247 119.738 119.914 0.119 0.000 3.001 70 V HA 0.932 5.052 4.120 0.001 0.000 0.314 70 V C -0.465 175.696 176.094 0.111 0.000 1.099 70 V CA -0.978 61.370 62.300 0.080 0.000 0.989 70 V CB 1.641 33.389 31.823 -0.125 0.000 1.040 70 V HN 1.454 nan 8.190 nan 0.000 0.434 71 A N 1.216 124.065 122.820 0.048 0.000 2.547 71 A HA 0.832 5.152 4.320 0.001 0.000 0.297 71 A C -2.101 175.418 177.584 -0.108 0.000 1.056 71 A CA -0.581 51.516 52.037 0.100 0.000 0.688 71 A CB 1.152 20.376 19.000 0.373 0.000 1.282 71 A HN 0.718 nan 8.150 nan 0.000 0.400 72 W N 0.558 121.826 121.300 -0.054 0.000 2.516 72 W HA 0.657 5.317 4.660 0.001 0.000 0.343 72 W C 0.560 176.852 176.519 -0.379 0.000 1.094 72 W CA -0.424 56.862 57.345 -0.099 0.000 1.250 72 W CB 1.865 31.294 29.460 -0.052 0.000 1.308 72 W HN 1.108 nan 8.180 nan 0.000 0.588 73 G N 1.460 110.095 108.800 -0.275 0.000 2.824 73 G HA2 0.538 4.498 3.960 0.001 0.000 0.288 73 G HA3 0.538 4.498 3.960 0.001 0.000 0.288 73 G C -0.391 174.350 174.900 -0.266 0.000 1.554 73 G CA -0.557 44.124 45.100 -0.699 0.000 1.107 73 G HN 0.621 nan 8.290 nan 0.000 0.566 74 V N 0.690 120.553 119.914 -0.085 0.000 0.691 74 V HA -0.377 3.743 4.120 0.001 0.000 0.092 74 V C 2.108 178.258 176.094 0.094 0.000 0.768 74 V CA 0.720 63.031 62.300 0.017 0.000 3.097 74 V CB -1.557 30.298 31.823 0.054 0.000 0.181 74 V HN 2.394 nan 8.190 nan 0.000 0.062 75 C N 0.779 120.169 119.300 0.150 0.000 0.619 75 C HA -0.131 4.330 4.460 0.001 0.000 0.546 75 C C 1.717 176.762 174.990 0.092 0.000 1.180 75 C CA 0.426 59.543 59.018 0.166 0.000 2.044 75 C CB -2.594 25.391 27.740 0.410 0.000 3.568 75 C HN 1.167 nan 8.230 nan 0.000 0.540 76 N N 2.534 121.186 118.700 -0.081 0.000 2.144 76 N HA -0.185 4.555 4.740 0.001 0.000 0.195 76 N C 0.549 176.150 175.510 0.152 0.000 1.006 76 N CA 1.834 54.906 53.050 0.037 0.000 0.880 76 N CB -0.697 37.748 38.487 -0.070 0.000 1.018 76 N HN 0.992 nan 8.380 nan 0.000 0.443 77 H N -0.459 118.747 119.070 0.227 0.000 3.237 77 H HA 0.238 4.795 4.556 0.001 0.000 0.270 77 H C 0.300 175.657 175.328 0.049 0.000 0.900 77 H CA 0.269 56.354 56.048 0.061 0.000 1.415 77 H CB -0.070 29.717 29.762 0.042 0.000 1.484 77 H HN 0.239 nan 8.280 nan 0.000 0.540 78 A N 3.895 126.592 122.820 -0.204 0.000 2.303 78 A HA 0.612 4.932 4.320 0.001 0.000 0.317 78 A C -0.763 176.510 177.584 -0.518 0.000 1.149 78 A CA -0.534 51.273 52.037 -0.383 0.000 0.822 78 A CB 0.493 18.752 19.000 -1.235 0.000 1.131 78 A HN 0.501 nan 8.150 nan 0.000 0.493 79 F N 0.110 119.903 119.950 -0.263 0.000 2.598 79 F HA 0.430 4.957 4.527 0.000 0.000 0.327 79 F C 1.150 176.828 175.800 -0.204 0.000 1.057 79 F CA -0.600 57.246 58.000 -0.257 0.000 0.957 79 F CB 0.977 39.855 39.000 -0.203 0.000 1.278 79 F HN 0.594 nan 8.300 nan 0.000 0.484 80 H N 0.103 119.224 119.070 0.084 0.000 2.214 80 H HA -0.042 4.514 4.556 0.001 0.000 0.368 80 H C 0.592 176.027 175.328 0.178 0.000 2.080 80 H CA 0.882 56.965 56.048 0.058 0.000 1.389 80 H CB 0.373 30.140 29.762 0.007 0.000 1.590 80 H HN 0.658 nan 8.280 nan 0.000 0.516 81 F N -0.033 120.027 119.950 0.183 0.000 2.289 81 F HA 0.017 4.544 4.527 0.000 0.000 0.280 81 F C 2.543 178.541 175.800 0.330 0.000 1.045 81 F CA 0.709 58.856 58.000 0.247 0.000 1.236 81 F CB -0.496 38.637 39.000 0.221 0.000 1.116 81 F HN 0.491 nan 8.300 nan 0.000 0.550 82 H N -1.398 117.804 119.070 0.221 0.000 2.557 82 H HA -0.133 4.423 4.556 0.000 0.000 0.287 82 H C 1.785 177.144 175.328 0.051 0.000 1.043 82 H CA 0.636 56.738 56.048 0.089 0.000 1.226 82 H CB -0.301 29.539 29.762 0.131 0.000 1.361 82 H HN 0.300 nan 8.280 nan 0.000 0.592 83 C N -0.152 119.259 119.300 0.184 0.000 2.525 83 C HA 0.066 4.526 4.460 0.001 0.000 0.291 83 C C 2.440 177.489 174.990 0.098 0.000 1.351 83 C CA -0.209 58.896 59.018 0.146 0.000 1.771 83 C CB -0.231 27.628 27.740 0.199 0.000 2.177 83 C HN 0.620 nan 8.230 nan 0.000 0.510 84 I N 0.387 121.007 120.570 0.083 0.000 3.578 84 I HA -0.045 4.125 4.170 0.001 0.000 0.295 84 I C 2.197 178.410 176.117 0.160 0.000 1.280 84 I CA 0.691 62.064 61.300 0.122 0.000 1.347 84 I CB -0.042 38.093 38.000 0.226 0.000 1.051 84 I HN 0.321 nan 8.210 nan 0.000 0.460 85 S N 2.022 117.724 115.700 0.004 0.000 2.324 85 S HA -0.084 4.386 4.470 0.001 0.000 0.210 85 S C 1.904 176.533 174.600 0.048 0.000 1.027 85 S CA 0.342 58.510 58.200 -0.054 0.000 0.945 85 S CB -0.173 62.918 63.200 -0.181 0.000 0.908 85 S HN 0.595 nan 8.310 nan 0.000 0.496 86 R N -0.855 119.694 120.500 0.082 0.000 2.389 86 R HA 0.009 4.350 4.340 0.001 0.000 0.210 86 R C 1.022 177.414 176.300 0.153 0.000 1.157 86 R CA 0.565 56.720 56.100 0.090 0.000 1.169 86 R CB -0.544 29.812 30.300 0.093 0.000 1.004 86 R HN 0.648 nan 8.270 nan 0.000 0.482 87 W N 0.073 121.330 121.300 -0.072 0.000 2.576 87 W HA 0.319 4.979 4.660 0.000 0.000 0.236 87 W C -0.372 176.079 176.519 -0.113 0.000 0.989 87 W CA -0.383 56.895 57.345 -0.110 0.000 1.254 87 W CB 0.865 30.218 29.460 -0.177 0.000 0.857 87 W HN -0.052 nan 8.180 nan 0.000 0.662 88 L N 2.838 124.005 121.223 -0.093 0.000 2.719 88 L HA 0.320 4.660 4.340 0.001 0.000 0.236 88 L C 0.754 177.541 176.870 -0.138 0.000 1.285 88 L CA 0.391 55.121 54.840 -0.184 0.000 1.222 88 L CB -0.150 41.967 42.059 0.097 0.000 1.493 88 L HN -0.015 nan 8.230 nan 0.000 0.415 89 K N -1.423 118.853 120.400 -0.207 0.000 2.782 89 K HA 0.102 4.422 4.320 0.001 0.000 0.193 89 K C 1.473 177.970 176.600 -0.172 0.000 1.592 89 K CA 0.179 56.386 56.287 -0.134 0.000 1.247 89 K CB 0.895 33.346 32.500 -0.082 0.000 1.691 89 K HN 0.129 nan 8.250 nan 0.000 0.605 90 T N 1.226 115.635 114.554 -0.243 0.000 2.894 90 T HA 0.038 4.389 4.350 0.001 0.000 0.258 90 T C 1.220 175.739 174.700 -0.301 0.000 1.043 90 T CA 1.299 63.260 62.100 -0.232 0.000 1.141 90 T CB 0.050 68.785 68.868 -0.221 0.000 0.873 90 T HN 0.288 nan 8.240 nan 0.000 0.449 91 R N -0.054 120.139 120.500 -0.512 0.000 3.236 91 R HA 0.876 5.216 4.340 0.001 0.000 0.234 91 R C 0.690 176.643 176.300 -0.578 0.000 1.541 91 R CA 0.214 55.982 56.100 -0.553 0.000 1.038 91 R CB -0.703 29.159 30.300 -0.730 0.000 1.587 91 R HN 0.192 nan 8.270 nan 0.000 0.515 92 Q N -2.003 117.485 119.800 -0.520 0.000 1.687 92 Q HA 0.563 4.904 4.340 0.001 0.000 0.173 92 Q C 0.305 176.249 176.000 -0.093 0.000 0.704 92 Q CA 0.663 56.300 55.803 -0.276 0.000 0.762 92 Q CB -0.662 28.028 28.738 -0.080 0.000 1.202 92 Q HN 2.149 nan 8.270 nan 0.000 0.384 93 V N 0.681 120.537 119.914 -0.098 0.000 2.383 93 V HA 0.652 4.773 4.120 0.001 0.000 0.275 93 V C 0.896 177.181 176.094 0.317 0.000 1.036 93 V CA -0.764 61.602 62.300 0.110 0.000 0.889 93 V CB 0.282 32.146 31.823 0.069 0.000 0.985 93 V HN 0.651 nan 8.190 nan 0.000 0.459 94 C N 7.899 127.298 119.300 0.164 0.000 2.430 94 C HA 0.111 4.572 4.460 0.001 0.000 0.393 94 C C 0.223 175.132 174.990 -0.135 0.000 1.414 94 C CA 0.309 59.181 59.018 -0.243 0.000 1.606 94 C CB 0.510 28.116 27.740 -0.224 0.000 2.562 94 C HN 0.873 nan 8.230 nan 0.000 0.593 95 P HA -0.059 nan 4.420 nan 0.000 0.229 95 P C 1.192 178.431 177.300 -0.101 0.000 1.160 95 P CA 1.525 64.509 63.100 -0.195 0.000 0.777 95 P CB 0.126 31.575 31.700 -0.419 0.000 0.814 96 L N -0.478 120.684 121.223 -0.102 0.000 2.265 96 L HA 0.104 4.445 4.340 0.001 0.000 0.195 96 L C 1.837 178.638 176.870 -0.115 0.000 1.083 96 L CA 0.784 55.546 54.840 -0.130 0.000 0.798 96 L CB -0.660 41.250 42.059 -0.248 0.000 0.989 96 L HN 0.067 nan 8.230 nan 0.000 0.472 97 D N -1.467 118.875 120.400 -0.096 0.000 2.415 97 D HA 0.079 4.720 4.640 0.001 0.000 0.265 97 D C 0.241 176.573 176.300 0.053 0.000 1.206 97 D CA -0.262 53.738 54.000 -0.000 0.000 1.113 97 D CB 0.435 41.288 40.800 0.088 0.000 1.192 97 D HN -0.056 nan 8.370 nan 0.000 0.586 98 N N -1.935 116.827 118.700 0.104 0.000 2.028 98 N HA 0.018 4.759 4.740 0.001 0.000 0.230 98 N C -0.190 175.412 175.510 0.154 0.000 1.354 98 N CA -0.303 52.813 53.050 0.111 0.000 0.855 98 N CB 1.063 39.598 38.487 0.081 0.000 1.111 98 N HN 0.181 nan 8.380 nan 0.000 0.480 99 R N 2.581 123.189 120.500 0.181 0.000 2.505 99 R HA -0.069 4.271 4.340 0.001 0.000 0.274 99 R C 0.271 176.713 176.300 0.237 0.000 0.955 99 R CA 0.510 56.726 56.100 0.193 0.000 1.109 99 R CB -0.016 30.410 30.300 0.209 0.000 0.890 99 R HN 0.149 nan 8.270 nan 0.000 0.415 100 E N 2.599 122.908 120.200 0.182 0.000 2.905 100 E HA -0.205 4.145 4.350 0.001 0.000 0.240 100 E C 0.051 176.803 176.600 0.254 0.000 0.990 100 E CA 0.516 57.029 56.400 0.189 0.000 0.954 100 E CB 0.144 29.917 29.700 0.121 0.000 0.908 100 E HN 0.468 nan 8.360 nan 0.000 0.532 101 W N 4.584 125.942 121.300 0.096 0.000 2.598 101 W HA 0.031 4.692 4.660 0.002 0.000 0.396 101 W C -0.716 175.894 176.519 0.152 0.000 1.142 101 W CA 0.018 57.428 57.345 0.109 0.000 1.568 101 W CB 0.118 29.657 29.460 0.131 0.000 1.637 101 W HN 0.419 nan 8.180 nan 0.000 0.417 102 E N 5.755 125.822 120.200 -0.222 0.000 2.343 102 E HA 0.078 4.429 4.350 0.001 0.000 0.260 102 E C -0.617 175.919 176.600 -0.105 0.000 0.908 102 E CA -0.904 55.449 56.400 -0.079 0.000 0.814 102 E CB 0.954 30.667 29.700 0.022 0.000 1.302 102 E HN 0.041 nan 8.360 nan 0.000 0.408 103 F N 1.520 121.243 119.950 -0.378 0.000 2.505 103 F HA -0.153 4.375 4.527 0.000 0.000 0.370 103 F C 1.150 176.879 175.800 -0.119 0.000 1.009 103 F CA 0.642 58.498 58.000 -0.241 0.000 1.244 103 F CB 0.149 39.090 39.000 -0.099 0.000 0.925 103 F HN 0.437 nan 8.300 nan 0.000 0.590 104 Q N 3.363 123.211 119.800 0.080 0.000 2.509 104 Q HA 0.377 4.718 4.340 0.001 0.000 0.230 104 Q C -0.323 175.709 176.000 0.053 0.000 1.089 104 Q CA -0.550 55.276 55.803 0.037 0.000 0.901 104 Q CB 0.531 29.259 28.738 -0.017 0.000 1.208 104 Q HN 0.480 nan 8.270 nan 0.000 0.529 105 K N 0.000 120.433 120.400 0.055 0.000 2.780 105 K HA 0.000 4.320 4.320 0.001 0.000 0.191 105 K CA 0.000 56.312 56.287 0.041 0.000 0.838 105 K CB 0.000 32.500 32.500 0.000 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543