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 2hd3_1_L DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSXX XPVDLCVIGI VDEVVSGGQV IFHKLE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.548 176.600 -0.087 0.000 0.988 2 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 2 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 3 L N 1.462 122.617 121.223 -0.114 0.000 2.452 3 L HA 0.689 5.029 4.340 0.000 0.000 0.267 3 L C 0.168 176.844 176.870 -0.324 0.000 1.188 3 L CA -0.137 54.589 54.840 -0.191 0.000 0.821 3 L CB 1.174 43.116 42.059 -0.195 0.000 1.102 3 L HN 0.961 nan 8.230 nan 0.000 0.470 4 A N 1.847 124.419 122.820 -0.413 0.000 2.612 4 A HA 0.760 5.080 4.320 0.000 0.000 0.293 4 A C -1.217 176.019 177.584 -0.579 0.000 1.075 4 A CA -0.548 51.215 52.037 -0.456 0.000 0.680 4 A CB 1.505 20.351 19.000 -0.256 0.000 1.279 4 A HN 0.313 nan 8.150 nan 0.000 0.411 5 V N 0.158 119.751 119.914 -0.534 0.000 2.630 5 V HA 0.549 4.669 4.120 0.000 0.000 0.305 5 V C -0.049 175.946 176.094 -0.165 0.000 1.046 5 V CA -0.762 61.304 62.300 -0.391 0.000 0.934 5 V CB 1.639 33.281 31.823 -0.302 0.000 1.003 5 V HN 0.654 nan 8.190 nan 0.000 0.451 6 V N 3.469 123.348 119.914 -0.059 0.000 2.322 6 V HA 0.138 4.259 4.120 0.000 0.000 0.258 6 V C 1.487 177.577 176.094 -0.007 0.000 1.074 6 V CA 0.556 62.839 62.300 -0.028 0.000 0.909 6 V CB 0.427 32.254 31.823 0.006 0.000 1.090 6 V HN 1.171 nan 8.190 nan 0.000 0.486 7 T N 1.281 115.821 114.554 -0.024 0.000 2.942 7 T HA 0.254 4.604 4.350 0.000 0.000 0.265 7 T C 0.854 175.554 174.700 -0.001 0.000 1.062 7 T CA 0.748 62.843 62.100 -0.009 0.000 1.139 7 T CB 0.325 69.179 68.868 -0.022 0.000 0.883 7 T HN 0.816 nan 8.240 nan 0.000 0.468 8 G N -0.498 108.298 108.800 -0.007 0.000 2.645 8 G HA2 0.593 4.554 3.960 0.000 0.000 0.292 8 G HA3 0.593 4.554 3.960 0.000 0.000 0.292 8 G C -2.102 172.796 174.900 -0.004 0.000 1.415 8 G CA -1.033 44.066 45.100 -0.002 0.000 0.785 8 G HN 0.326 nan 8.290 nan 0.000 0.483 9 Q N -0.882 118.918 119.800 0.000 0.000 2.348 9 Q HA 0.690 5.030 4.340 0.000 0.000 0.271 9 Q C -1.010 174.989 176.000 -0.001 0.000 1.067 9 Q CA -0.721 55.083 55.803 0.001 0.000 0.839 9 Q CB 3.095 31.838 28.738 0.008 0.000 1.354 9 Q HN 0.427 nan 8.270 nan 0.000 0.447 10 I N 1.501 122.071 120.570 -0.001 0.000 2.478 10 I HA 0.354 4.524 4.170 0.000 0.000 0.287 10 I C -0.916 175.204 176.117 0.004 0.000 1.042 10 I CA -0.976 60.323 61.300 -0.001 0.000 1.067 10 I CB 2.000 39.996 38.000 -0.006 0.000 1.233 10 I HN 0.254 nan 8.210 nan 0.000 0.431 11 V N 5.156 125.073 119.914 0.006 0.000 2.427 11 V HA 0.371 4.491 4.120 0.000 0.000 0.286 11 V C -0.428 175.671 176.094 0.009 0.000 1.034 11 V CA -0.349 61.957 62.300 0.010 0.000 0.893 11 V CB 1.523 33.351 31.823 0.009 0.000 0.982 11 V HN 0.825 nan 8.190 nan 0.000 0.452 12 C N 3.708 123.016 119.300 0.013 0.000 2.949 12 C HA 0.265 4.725 4.460 0.000 0.000 0.306 12 C C 1.659 176.657 174.990 0.013 0.000 1.045 12 C CA -0.452 58.574 59.018 0.013 0.000 1.414 12 C CB 0.558 28.308 27.740 0.016 0.000 1.854 12 C HN 1.022 nan 8.230 nan 0.000 0.487 13 T N 1.064 115.623 114.554 0.009 0.000 2.652 13 T HA -0.095 4.255 4.350 0.000 0.000 0.267 13 T C 0.981 175.681 174.700 0.000 0.000 1.039 13 T CA 1.466 63.569 62.100 0.004 0.000 1.153 13 T CB 0.045 68.913 68.868 0.001 0.000 0.863 13 T HN 0.507 nan 8.240 nan 0.000 0.428 14 V N 4.608 124.524 119.914 0.003 0.000 2.352 14 V HA 0.336 4.456 4.120 0.000 0.000 0.253 14 V C 0.285 176.387 176.094 0.013 0.000 1.083 14 V CA -0.410 61.891 62.300 0.002 0.000 0.993 14 V CB -0.677 31.149 31.823 0.005 0.000 1.111 14 V HN 0.432 nan 8.190 nan 0.000 0.490 15 R N 2.385 122.892 120.500 0.012 0.000 2.867 15 R HA 0.535 4.875 4.340 0.000 0.000 0.268 15 R C -0.274 176.064 176.300 0.062 0.000 1.014 15 R CA -0.973 55.154 56.100 0.044 0.000 0.946 15 R CB 1.273 31.599 30.300 0.044 0.000 1.208 15 R HN 0.565 nan 8.270 nan 0.000 0.477 16 H N 1.645 120.728 119.070 0.022 0.000 2.964 16 H HA -0.061 4.495 4.556 0.000 0.000 0.328 16 H C 0.629 175.999 175.328 0.069 0.000 1.030 16 H CA 0.801 56.879 56.048 0.050 0.000 1.445 16 H CB 0.737 30.529 29.762 0.051 0.000 1.449 16 H HN 0.700 nan 8.280 nan 0.000 0.581 17 H N 3.994 122.968 119.070 -0.161 0.000 2.357 17 H HA -0.154 4.402 4.556 0.000 0.000 0.296 17 H C 1.823 177.209 175.328 0.097 0.000 1.108 17 H CA 1.816 57.838 56.048 -0.044 0.000 1.273 17 H CB -0.306 29.383 29.762 -0.121 0.000 1.367 17 H HN 0.899 nan 8.280 nan 0.000 0.498 18 G N 0.070 109.152 108.800 0.470 0.000 2.564 18 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 18 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 18 G C 1.766 176.830 174.900 0.273 0.000 1.124 18 G CA 0.506 45.822 45.100 0.361 0.000 0.764 18 G HN 0.400 nan 8.290 nan 0.000 0.550 19 L N -0.727 120.644 121.223 0.248 0.000 2.585 19 L HA 0.405 4.745 4.340 0.000 0.000 0.226 19 L C 2.026 178.969 176.870 0.122 0.000 1.113 19 L CA 0.186 55.154 54.840 0.214 0.000 0.876 19 L CB -0.227 41.913 42.059 0.135 0.000 1.072 19 L HN 0.378 nan 8.230 nan 0.000 0.468 20 A N 1.564 124.422 122.820 0.063 0.000 5.479 20 A HA -0.400 3.920 4.320 0.000 0.000 0.301 20 A C 0.871 178.463 177.584 0.015 0.000 1.961 20 A CA 1.818 53.853 52.037 -0.004 0.000 0.716 20 A CB -1.251 17.704 19.000 -0.075 0.000 1.266 20 A HN 0.779 nan 8.150 nan 0.000 0.372 21 H N 0.280 119.363 119.070 0.022 0.000 2.581 21 H HA 0.587 5.143 4.556 0.000 0.000 0.275 21 H C -0.058 175.290 175.328 0.033 0.000 1.126 21 H CA 0.446 56.502 56.048 0.013 0.000 1.097 21 H CB -0.502 29.261 29.762 0.002 0.000 1.626 21 H HN 0.555 nan 8.280 nan 0.000 0.565 22 D N 1.054 121.376 120.400 -0.130 0.000 2.352 22 D HA 0.154 4.794 4.640 0.000 0.000 0.238 22 D C -0.202 176.119 176.300 0.035 0.000 1.286 22 D CA 0.222 54.191 54.000 -0.053 0.000 0.923 22 D CB 0.698 41.508 40.800 0.016 0.000 1.146 22 D HN 0.209 nan 8.370 nan 0.000 0.471 23 K N -0.031 120.386 120.400 0.027 0.000 2.182 23 K HA 0.483 4.803 4.320 0.000 0.000 0.262 23 K C -0.793 175.804 176.600 -0.005 0.000 0.957 23 K CA -0.376 55.925 56.287 0.025 0.000 0.842 23 K CB 1.229 33.749 32.500 0.033 0.000 1.099 23 K HN 0.229 nan 8.250 nan 0.000 0.438 24 L N 4.806 126.025 121.223 -0.007 0.000 2.288 24 L HA 0.293 4.633 4.340 0.000 0.000 0.283 24 L C -0.673 176.185 176.870 -0.020 0.000 1.072 24 L CA -0.649 54.176 54.840 -0.024 0.000 0.862 24 L CB -0.013 42.034 42.059 -0.020 0.000 1.245 24 L HN 0.306 nan 8.230 nan 0.000 0.432 31 D N 6.012 126.350 120.400 -0.102 0.000 2.432 31 D HA 0.363 5.003 4.640 0.000 0.000 0.258 31 D C -1.880 174.415 176.300 -0.007 0.000 1.146 31 D CA -2.006 51.967 54.000 -0.046 0.000 1.015 31 D CB 0.373 41.158 40.800 -0.024 0.000 1.107 31 D HN 0.233 nan 8.370 nan 0.000 0.529 32 P HA -0.191 nan 4.420 nan 0.000 0.220 32 P C 0.666 178.006 177.300 0.067 0.000 1.144 32 P CA 1.328 64.451 63.100 0.038 0.000 0.800 32 P CB 0.209 31.925 31.700 0.027 0.000 0.772 33 Q N -0.884 118.954 119.800 0.062 0.000 2.444 33 Q HA 0.267 4.607 4.340 0.000 0.000 0.206 33 Q C 1.369 177.451 176.000 0.135 0.000 0.948 33 Q CA 0.862 56.714 55.803 0.081 0.000 0.946 33 Q CB -0.733 28.041 28.738 0.060 0.000 1.027 33 Q HN 0.323 nan 8.270 nan 0.000 0.513 34 G N 0.619 109.521 108.800 0.171 0.000 2.149 34 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 34 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 34 G C -0.501 174.583 174.900 0.307 0.000 1.018 34 G CA -0.183 45.127 45.100 0.351 0.000 0.728 34 G HN 0.254 nan 8.290 nan 0.000 0.508 35 N N 0.928 119.699 118.700 0.118 0.000 2.321 35 N HA 0.486 5.226 4.740 0.000 0.000 0.299 35 N C -2.752 172.739 175.510 -0.031 0.000 1.048 35 N CA -1.458 51.637 53.050 0.074 0.000 0.836 35 N CB 2.597 41.121 38.487 0.061 0.000 1.269 35 N HN 0.091 nan 8.380 nan 0.000 0.486 36 P HA 0.049 nan 4.420 nan 0.000 0.270 36 P C -0.212 177.047 177.300 -0.068 0.000 1.242 36 P CA 0.206 63.241 63.100 -0.108 0.000 0.768 36 P CB 1.280 32.931 31.700 -0.081 0.000 0.820 37 D N 2.667 123.016 120.400 -0.085 0.000 2.430 37 D HA 0.152 4.792 4.640 0.000 0.000 0.285 37 D C 1.647 177.916 176.300 -0.053 0.000 1.210 37 D CA -0.286 53.680 54.000 -0.057 0.000 1.080 37 D CB 0.863 41.627 40.800 -0.060 0.000 1.134 37 D HN 0.327 nan 8.370 nan 0.000 0.562 38 G N -0.663 108.112 108.800 -0.043 0.000 2.492 38 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 38 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 38 G C 0.418 175.292 174.900 -0.044 0.000 1.147 38 G CA -0.047 45.030 45.100 -0.038 0.000 0.809 38 G HN 0.347 nan 8.290 nan 0.000 0.533 39 Q N 0.589 120.359 119.800 -0.050 0.000 2.275 39 Q HA 0.089 4.430 4.340 0.000 0.000 0.293 39 Q C -0.250 175.713 176.000 -0.062 0.000 1.129 39 Q CA 0.164 55.935 55.803 -0.052 0.000 0.971 39 Q CB 0.566 29.270 28.738 -0.057 0.000 1.098 39 Q HN 0.232 nan 8.270 nan 0.000 0.386 40 C N 1.955 121.223 119.300 -0.053 0.000 2.595 40 C HA 0.945 5.406 4.460 0.000 0.000 0.338 40 C C -0.360 174.599 174.990 -0.052 0.000 1.219 40 C CA 0.147 59.132 59.018 -0.056 0.000 1.811 40 C CB 1.489 29.202 27.740 -0.045 0.000 2.313 40 C HN 0.940 nan 8.230 nan 0.000 0.499 41 A N 1.883 124.670 122.820 -0.054 0.000 2.544 41 A HA 0.661 4.981 4.320 0.000 0.000 0.291 41 A C -1.610 175.943 177.584 -0.050 0.000 1.055 41 A CA -0.318 51.689 52.037 -0.050 0.000 0.651 41 A CB 0.246 19.213 19.000 -0.055 0.000 1.296 41 A HN 0.972 nan 8.150 nan 0.000 0.431 42 V N -0.255 119.630 119.914 -0.048 0.000 2.713 42 V HA 0.893 5.013 4.120 0.000 0.000 0.307 42 V C 0.519 176.579 176.094 -0.057 0.000 1.052 42 V CA 0.181 62.453 62.300 -0.048 0.000 0.967 42 V CB 1.294 33.092 31.823 -0.042 0.000 1.019 42 V HN 2.079 nan 8.190 nan 0.000 0.459 43 A N 2.963 125.747 122.820 -0.061 0.000 2.589 43 A HA 0.781 5.101 4.320 0.000 0.000 0.296 43 A C -1.300 176.233 177.584 -0.084 0.000 1.062 43 A CA -0.507 51.486 52.037 -0.074 0.000 0.686 43 A CB 1.410 20.369 19.000 -0.070 0.000 1.282 43 A HN 0.928 nan 8.150 nan 0.000 0.404 44 I N 0.737 121.234 120.570 -0.121 0.000 2.472 44 I HA 0.710 4.880 4.170 0.000 0.000 0.290 44 I C -0.580 175.463 176.117 -0.124 0.000 1.016 44 I CA 0.083 61.286 61.300 -0.162 0.000 1.348 44 I CB 1.350 39.152 38.000 -0.329 0.000 1.417 44 I HN 0.674 nan 8.210 nan 0.000 0.521 45 D N 4.495 124.844 120.400 -0.084 0.000 2.970 45 D HA 0.342 4.982 4.640 0.000 0.000 0.230 45 D C -0.427 175.872 176.300 -0.002 0.000 1.276 45 D CA -0.487 53.493 54.000 -0.034 0.000 0.910 45 D CB 1.151 41.941 40.800 -0.016 0.000 1.590 45 D HN 0.601 nan 8.370 nan 0.000 0.551 46 N N 3.648 122.364 118.700 0.025 0.000 2.317 46 N HA 0.037 4.777 4.740 0.000 0.000 0.199 46 N C 1.394 176.924 175.510 0.034 0.000 1.145 46 N CA -0.027 53.044 53.050 0.036 0.000 0.882 46 N CB 0.435 38.965 38.487 0.073 0.000 1.113 46 N HN 0.418 nan 8.380 nan 0.000 0.486 47 I N 0.989 121.579 120.570 0.033 0.000 2.286 47 I HA 0.048 4.218 4.170 0.000 0.000 0.245 47 I C 0.815 176.955 176.117 0.039 0.000 1.104 47 I CA 1.248 62.568 61.300 0.035 0.000 1.397 47 I CB -0.592 37.426 38.000 0.031 0.000 1.072 47 I HN 0.285 nan 8.210 nan 0.000 0.417 48 G N 1.280 110.102 108.800 0.036 0.000 3.448 48 G HA2 0.255 4.215 3.960 0.000 0.000 0.685 48 G HA3 0.255 4.215 3.960 0.000 0.000 0.685 48 G C -0.800 174.123 174.900 0.038 0.000 1.151 48 G CA -0.473 44.651 45.100 0.040 0.000 1.023 48 G HN 0.604 nan 8.290 nan 0.000 0.499 49 A N 1.642 124.484 122.820 0.036 0.000 2.408 49 A HA 1.011 5.331 4.320 0.000 0.000 0.295 49 A C 0.751 178.359 177.584 0.041 0.000 1.040 49 A CA 0.594 52.656 52.037 0.042 0.000 0.707 49 A CB 1.359 20.383 19.000 0.040 0.000 1.235 49 A HN 2.276 nan 8.150 nan 0.000 0.418 50 G N 0.563 109.392 108.800 0.048 0.000 2.570 50 G HA2 0.479 4.439 3.960 0.000 0.000 0.276 50 G HA3 0.479 4.439 3.960 0.000 0.000 0.276 50 G C 0.233 175.164 174.900 0.053 0.000 1.346 50 G CA 0.109 45.236 45.100 0.046 0.000 1.034 50 G HN 0.753 nan 8.290 nan 0.000 0.512 51 T N -0.855 113.729 114.554 0.051 0.000 2.882 51 T HA 0.456 4.806 4.350 0.000 0.000 0.287 51 T C 1.567 176.319 174.700 0.087 0.000 1.014 51 T CA 1.121 63.254 62.100 0.056 0.000 1.049 51 T CB 1.041 69.935 68.868 0.043 0.000 1.001 51 T HN 1.737 nan 8.240 nan 0.000 0.525 52 G N 1.212 110.073 108.800 0.103 0.000 2.328 52 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 52 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 52 G C 0.152 175.209 174.900 0.261 0.000 1.014 52 G CA 0.309 45.509 45.100 0.166 0.000 0.620 52 G HN 0.730 nan 8.290 nan 0.000 0.530 53 E N -0.526 119.801 120.200 0.210 0.000 2.408 53 E HA 0.291 4.641 4.350 0.000 0.000 0.259 53 E C -0.363 176.423 176.600 0.310 0.000 1.110 53 E CA -0.221 56.339 56.400 0.266 0.000 0.929 53 E CB 0.378 30.179 29.700 0.169 0.000 0.971 53 E HN 0.302 nan 8.360 nan 0.000 0.438 54 W N 1.753 122.972 121.300 -0.136 0.000 2.469 54 W HA 0.352 5.012 4.660 0.000 0.000 0.320 54 W C -0.331 176.096 176.519 -0.153 0.000 1.086 54 W CA -0.511 56.648 57.345 -0.310 0.000 1.211 54 W CB 0.887 29.841 29.460 -0.843 0.000 1.298 54 W HN 0.208 nan 8.180 nan 0.000 0.525 55 V N 1.291 121.205 119.914 -0.001 0.000 3.141 55 V HA 0.641 4.761 4.120 0.000 0.000 0.312 55 V C -1.264 174.811 176.094 -0.031 0.000 1.157 55 V CA -1.509 60.792 62.300 0.003 0.000 1.041 55 V CB 2.067 33.882 31.823 -0.014 0.000 1.071 55 V HN 0.391 nan 8.190 nan 0.000 0.441 56 L N 1.871 123.089 121.223 -0.010 0.000 2.307 56 L HA 0.638 4.978 4.340 0.000 0.000 0.284 56 L C -1.045 175.807 176.870 -0.029 0.000 1.023 56 L CA -0.589 54.240 54.840 -0.018 0.000 0.810 56 L CB 1.601 43.665 42.059 0.008 0.000 1.231 56 L HN 0.627 nan 8.230 nan 0.000 0.423 57 L N 4.365 125.562 121.223 -0.044 0.000 2.342 57 L HA 0.666 5.006 4.340 0.000 0.000 0.271 57 L C -0.638 176.211 176.870 -0.036 0.000 1.008 57 L CA -0.755 54.057 54.840 -0.045 0.000 0.818 57 L CB 2.343 44.364 42.059 -0.063 0.000 1.296 57 L HN 0.281 nan 8.230 nan 0.000 0.427 58 V N 1.403 121.298 119.914 -0.032 0.000 2.789 58 V HA 0.720 4.840 4.120 0.000 0.000 0.311 58 V C -0.190 175.886 176.094 -0.029 0.000 1.073 58 V CA -0.071 62.215 62.300 -0.025 0.000 0.921 58 V CB 2.343 34.158 31.823 -0.014 0.000 1.009 58 V HN 0.970 nan 8.190 nan 0.000 0.426 59 S N 4.530 120.214 115.700 -0.026 0.000 2.795 59 S HA 0.995 5.465 4.470 0.000 0.000 0.308 59 S C 0.625 175.212 174.600 -0.021 0.000 1.098 59 S CA 0.041 58.224 58.200 -0.028 0.000 0.934 59 S CB 1.034 64.216 63.200 -0.030 0.000 1.300 59 S HN 2.566 nan 8.310 nan 0.000 0.566 60 G N 0.753 109.540 108.800 -0.021 0.000 2.601 60 G HA2 -0.243 3.717 3.960 0.000 0.000 0.261 60 G HA3 -0.243 3.717 3.960 0.000 0.000 0.261 60 G C 0.731 175.623 174.900 -0.013 0.000 1.289 60 G CA 0.188 45.278 45.100 -0.016 0.000 0.920 60 G HN 1.355 nan 8.290 nan 0.000 0.571 61 S N -0.435 115.259 115.700 -0.009 0.000 2.423 61 S HA -0.027 4.443 4.470 0.000 0.000 0.231 61 S C 2.454 177.054 174.600 -0.001 0.000 1.014 61 S CA 1.687 59.884 58.200 -0.005 0.000 0.965 61 S CB -0.185 63.013 63.200 -0.004 0.000 0.785 61 S HN 1.230 nan 8.310 nan 0.000 0.495 62 S N 0.866 116.564 115.700 -0.003 0.000 2.595 62 S HA 0.125 4.595 4.470 0.000 0.000 0.235 62 S C 1.629 176.230 174.600 0.002 0.000 0.974 62 S CA 0.646 58.846 58.200 0.000 0.000 0.942 62 S CB -0.250 62.949 63.200 -0.002 0.000 0.766 62 S HN 0.547 nan 8.310 nan 0.000 0.536 63 A N 1.424 124.243 122.820 -0.002 0.000 1.871 63 A HA 0.217 4.537 4.320 0.000 0.000 0.211 63 A C 2.111 179.704 177.584 0.015 0.000 1.207 63 A CA 0.637 52.671 52.037 -0.005 0.000 0.620 63 A CB -0.515 18.471 19.000 -0.023 0.000 0.860 63 A HN 0.444 nan 8.150 nan 0.000 0.450 64 R N 0.467 120.980 120.500 0.020 0.000 2.103 64 R HA -0.144 4.196 4.340 0.000 0.000 0.242 64 R C 2.365 178.707 176.300 0.070 0.000 1.142 64 R CA 1.880 58.012 56.100 0.053 0.000 0.960 64 R CB -0.478 29.843 30.300 0.034 0.000 0.858 64 R HN 0.602 nan 8.270 nan 0.000 0.439 65 Q N -0.165 119.659 119.800 0.039 0.000 2.135 65 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 65 Q C 2.014 178.040 176.000 0.043 0.000 0.981 65 Q CA 1.747 57.569 55.803 0.031 0.000 0.856 65 Q CB -0.537 28.212 28.738 0.018 0.000 0.902 65 Q HN 0.410 nan 8.270 nan 0.000 0.425 66 A N 0.355 123.205 122.820 0.049 0.000 2.172 66 A HA -0.176 4.144 4.320 0.000 0.000 0.216 66 A C 1.812 179.459 177.584 0.105 0.000 1.154 66 A CA 1.309 53.378 52.037 0.053 0.000 0.701 66 A CB -0.586 18.433 19.000 0.031 0.000 0.789 66 A HN 0.527 nan 8.150 nan 0.000 0.465 67 H N -2.103 116.960 119.070 -0.012 0.000 2.334 67 H HA 0.142 4.698 4.556 0.000 0.000 0.315 67 H C 1.426 176.747 175.328 -0.012 0.000 1.056 67 H CA 0.904 56.943 56.048 -0.015 0.000 1.418 67 H CB 0.262 30.014 29.762 -0.016 0.000 1.464 67 H HN 0.230 nan 8.280 nan 0.000 0.587 68 K N -0.695 119.674 120.400 -0.051 0.000 3.164 68 K HA 0.222 4.542 4.320 0.000 0.000 0.214 68 K C -0.182 176.388 176.600 -0.049 0.000 1.957 68 K CA 0.258 56.470 56.287 -0.125 0.000 1.446 68 K CB 1.397 33.739 32.500 -0.264 0.000 2.272 68 K HN 0.099 nan 8.250 nan 0.000 0.592 74 V N -1.899 117.984 119.914 -0.051 0.000 3.271 74 V HA 0.910 5.030 4.120 0.000 0.000 0.305 74 V C 0.115 176.173 176.094 -0.059 0.000 1.303 74 V CA 0.423 62.677 62.300 -0.076 0.000 1.038 74 V CB 2.026 33.773 31.823 -0.125 0.000 1.197 74 V HN 0.153 nan 8.190 nan 0.000 0.478 75 D N -1.550 118.812 120.400 -0.064 0.000 2.289 75 D HA 0.256 4.896 4.640 0.000 0.000 0.586 75 D C -0.585 175.684 176.300 -0.051 0.000 0.915 75 D CA 0.136 54.107 54.000 -0.048 0.000 1.135 75 D CB 0.089 40.862 40.800 -0.045 0.000 1.488 75 D HN 0.648 nan 8.370 nan 0.000 0.398 76 L N 1.729 122.912 121.223 -0.066 0.000 2.639 76 L HA 0.652 4.992 4.340 0.000 0.000 0.264 76 L C -1.675 175.146 176.870 -0.081 0.000 0.948 76 L CA -0.495 54.307 54.840 -0.064 0.000 0.912 76 L CB 1.523 43.546 42.059 -0.061 0.000 1.294 76 L HN 0.558 nan 8.230 nan 0.000 0.412 77 C N 2.224 121.480 119.300 -0.073 0.000 3.080 77 C HA 0.882 5.343 4.460 0.000 0.000 0.307 77 C C 0.328 175.287 174.990 -0.051 0.000 1.311 77 C CA -0.871 58.099 59.018 -0.081 0.000 1.533 77 C CB 1.068 28.746 27.740 -0.104 0.000 1.970 77 C HN 0.941 nan 8.230 nan 0.000 0.467 78 V N 1.902 121.790 119.914 -0.043 0.000 2.686 78 V HA 0.552 4.672 4.120 0.000 0.000 0.295 78 V C 0.467 176.557 176.094 -0.007 0.000 1.055 78 V CA 0.178 62.464 62.300 -0.024 0.000 1.050 78 V CB 0.923 32.736 31.823 -0.017 0.000 0.984 78 V HN 1.145 nan 8.190 nan 0.000 0.482 79 I N 1.834 122.403 120.570 -0.000 0.000 4.240 79 I HA 0.830 5.000 4.170 0.000 0.000 0.331 79 I C 0.610 176.739 176.117 0.019 0.000 1.381 79 I CA 0.154 61.460 61.300 0.010 0.000 1.136 79 I CB 0.339 38.343 38.000 0.008 0.000 1.137 79 I HN 0.949 nan 8.210 nan 0.000 0.411 80 G N 1.421 110.234 108.800 0.022 0.000 2.429 80 G HA2 0.486 4.446 3.960 0.000 0.000 0.300 80 G HA3 0.486 4.446 3.960 0.000 0.000 0.300 80 G C -1.851 173.078 174.900 0.047 0.000 1.598 80 G CA -0.642 44.478 45.100 0.035 0.000 0.863 80 G HN 0.000 nan 8.290 nan 0.000 0.614 81 I N 1.416 122.021 120.570 0.058 0.000 2.297 81 I HA 0.284 4.454 4.170 0.000 0.000 0.291 81 I C 0.709 176.891 176.117 0.109 0.000 1.033 81 I CA -0.528 60.821 61.300 0.082 0.000 1.253 81 I CB 1.562 39.606 38.000 0.072 0.000 1.396 81 I HN 0.273 nan 8.210 nan 0.000 0.476 82 V N 7.156 127.162 119.914 0.154 0.000 2.529 82 V HA -0.023 4.097 4.120 0.000 0.000 0.292 82 V C 0.665 176.920 176.094 0.268 0.000 1.028 82 V CA 0.392 62.817 62.300 0.209 0.000 1.074 82 V CB 0.434 32.409 31.823 0.253 0.000 0.958 82 V HN 0.708 nan 8.190 nan 0.000 0.481 83 D N 2.275 122.772 120.400 0.162 0.000 2.277 83 D HA 0.103 4.743 4.640 0.000 0.000 0.209 83 D C 0.668 176.949 176.300 -0.031 0.000 0.970 83 D CA 0.717 54.736 54.000 0.031 0.000 0.874 83 D CB 0.387 41.170 40.800 -0.027 0.000 0.982 83 D HN 0.894 nan 8.370 nan 0.000 0.504 84 E N -1.301 118.986 120.200 0.144 0.000 2.396 84 E HA 0.477 4.827 4.350 0.000 0.000 0.280 84 E C -1.716 175.024 176.600 0.233 0.000 1.065 84 E CA -0.916 55.592 56.400 0.181 0.000 0.831 84 E CB 1.550 31.394 29.700 0.240 0.000 1.272 84 E HN -0.223 nan 8.360 nan 0.000 0.443 85 V N 0.859 120.906 119.914 0.222 0.000 2.686 85 V HA 0.531 4.652 4.120 0.000 0.000 0.306 85 V C -0.555 175.618 176.094 0.132 0.000 1.065 85 V CA -0.761 61.658 62.300 0.198 0.000 0.894 85 V CB 1.654 33.648 31.823 0.285 0.000 1.004 85 V HN 0.671 nan 8.190 nan 0.000 0.424 86 V N 1.094 121.069 119.914 0.101 0.000 2.540 86 V HA 0.945 5.065 4.120 0.000 0.000 0.302 86 V C -0.325 175.810 176.094 0.068 0.000 1.035 86 V CA -0.473 61.867 62.300 0.067 0.000 0.873 86 V CB 1.682 33.529 31.823 0.039 0.000 0.992 86 V HN 0.834 nan 8.190 nan 0.000 0.428 87 S N 3.087 118.825 115.700 0.062 0.000 2.571 87 S HA 0.717 5.187 4.470 0.000 0.000 0.284 87 S C 0.594 175.218 174.600 0.041 0.000 1.128 87 S CA 0.451 58.685 58.200 0.056 0.000 0.970 87 S CB 1.213 64.456 63.200 0.071 0.000 1.039 87 S HN 2.746 nan 8.310 nan 0.000 0.485 88 G N 2.909 111.728 108.800 0.032 0.000 2.366 88 G HA2 0.022 3.982 3.960 0.000 0.000 0.299 88 G HA3 0.022 3.982 3.960 0.000 0.000 0.299 88 G C 1.073 175.985 174.900 0.020 0.000 1.020 88 G CA 0.535 45.650 45.100 0.024 0.000 1.026 88 G HN 2.148 nan 8.290 nan 0.000 0.512 89 G N -1.389 107.422 108.800 0.018 0.000 2.372 89 G HA2 0.056 4.016 3.960 0.000 0.000 0.297 89 G HA3 0.056 4.016 3.960 0.000 0.000 0.297 89 G C -0.008 174.897 174.900 0.008 0.000 1.005 89 G CA 1.419 46.526 45.100 0.010 0.000 1.173 89 G HN 1.855 nan 8.290 nan 0.000 0.511 90 Q N -1.263 118.544 119.800 0.012 0.000 2.443 90 Q HA 0.406 4.746 4.340 0.000 0.000 0.258 90 Q C -0.498 175.510 176.000 0.013 0.000 0.967 90 Q CA -0.863 54.944 55.803 0.008 0.000 0.951 90 Q CB 1.805 30.552 28.738 0.015 0.000 1.459 90 Q HN 0.433 nan 8.270 nan 0.000 0.415 91 V N 6.428 126.335 119.914 -0.011 0.000 2.415 91 V HA 0.095 4.215 4.120 0.000 0.000 0.267 91 V C 1.205 177.301 176.094 0.004 0.000 1.042 91 V CA 0.478 62.768 62.300 -0.017 0.000 1.000 91 V CB -0.077 31.694 31.823 -0.086 0.000 1.015 91 V HN 0.785 nan 8.190 nan 0.000 0.478 92 I N 1.642 122.244 120.570 0.055 0.000 3.645 92 I HA 0.451 4.621 4.170 0.000 0.000 0.300 92 I C 0.316 176.472 176.117 0.066 0.000 1.260 92 I CA 0.630 61.985 61.300 0.090 0.000 1.365 92 I CB 0.260 38.363 38.000 0.172 0.000 1.077 92 I HN 0.458 nan 8.210 nan 0.000 0.439 93 F N 1.125 120.952 119.950 -0.206 0.000 2.628 93 F HA 0.616 5.143 4.527 0.000 0.000 0.309 93 F C -1.528 174.149 175.800 -0.205 0.000 1.108 93 F CA -0.770 56.964 58.000 -0.442 0.000 0.971 93 F CB 1.568 39.897 39.000 -1.120 0.000 1.279 93 F HN -0.010 nan 8.300 nan 0.000 0.441 94 H N 4.488 122.666 119.070 -1.486 0.000 3.128 94 H HA 0.327 4.883 4.556 0.000 0.000 0.336 94 H C 0.094 174.785 175.328 -1.062 0.000 1.026 94 H CA -0.701 54.766 56.048 -0.969 0.000 1.376 94 H CB 1.507 30.984 29.762 -0.474 0.000 1.882 94 H HN 0.575 nan 8.280 nan 0.000 0.479 95 K N 3.154 122.922 120.400 -1.053 0.000 2.127 95 K HA -0.082 4.238 4.320 0.000 0.000 0.208 95 K C 0.939 177.273 176.600 -0.444 0.000 1.047 95 K CA 1.325 57.246 56.287 -0.610 0.000 0.927 95 K CB -0.008 32.274 32.500 -0.362 0.000 0.716 95 K HN 0.609 nan 8.250 nan 0.000 0.450 96 L N 0.670 121.605 121.223 -0.480 0.000 2.672 96 L HA 0.131 4.471 4.340 0.000 0.000 0.236 96 L C 0.988 177.811 176.870 -0.079 0.000 1.186 96 L CA -0.128 54.601 54.840 -0.185 0.000 0.977 96 L CB -0.086 41.923 42.059 -0.083 0.000 1.203 96 L HN 0.119 nan 8.230 nan 0.000 0.448 97 E N 0.000 120.100 120.200 -0.167 0.000 2.725 97 E HA 0.000 4.350 4.350 0.000 0.000 0.291 97 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 97 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440