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_B DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSET SPVDLCVIGI 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 0.000 176.552 176.600 -0.081 0.000 0.988 2 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 2 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 3 L N 1.631 122.790 121.223 -0.107 0.000 2.399 3 L HA 0.782 5.122 4.340 0.000 0.000 0.266 3 L C 0.002 176.711 176.870 -0.267 0.000 1.114 3 L CA -0.212 54.529 54.840 -0.166 0.000 0.804 3 L CB 1.336 43.295 42.059 -0.168 0.000 1.146 3 L HN 0.916 nan 8.230 nan 0.000 0.451 4 A N 2.080 124.688 122.820 -0.354 0.000 2.586 4 A HA 0.709 5.029 4.320 0.000 0.000 0.291 4 A C -1.547 175.741 177.584 -0.493 0.000 1.062 4 A CA -0.488 51.307 52.037 -0.403 0.000 0.666 4 A CB 1.370 20.230 19.000 -0.234 0.000 1.281 4 A HN 0.290 nan 8.150 nan 0.000 0.421 5 V N 0.429 120.056 119.914 -0.478 0.000 2.715 5 V HA 0.520 4.640 4.120 0.000 0.000 0.310 5 V C -0.034 175.964 176.094 -0.160 0.000 1.054 5 V CA -0.765 61.314 62.300 -0.368 0.000 0.928 5 V CB 1.777 33.358 31.823 -0.403 0.000 1.007 5 V HN 0.747 nan 8.190 nan 0.000 0.437 6 V N 3.591 123.468 119.914 -0.063 0.000 2.405 6 V HA 0.154 4.274 4.120 0.000 0.000 0.264 6 V C 1.314 177.401 176.094 -0.011 0.000 1.048 6 V CA 0.498 62.781 62.300 -0.028 0.000 0.966 6 V CB 0.708 32.535 31.823 0.007 0.000 1.015 6 V HN 1.130 nan 8.190 nan 0.000 0.477 7 T N 0.823 115.363 114.554 -0.024 0.000 3.086 7 T HA 0.539 4.889 4.350 0.000 0.000 0.250 7 T C 0.769 175.468 174.700 -0.003 0.000 1.074 7 T CA 0.381 62.474 62.100 -0.011 0.000 0.988 7 T CB 0.535 69.389 68.868 -0.023 0.000 0.988 7 T HN 1.046 nan 8.240 nan 0.000 0.530 8 G N -0.090 108.707 108.800 -0.004 0.000 2.360 8 G HA2 0.503 4.463 3.960 0.000 0.000 0.276 8 G HA3 0.503 4.463 3.960 0.000 0.000 0.276 8 G C -2.321 172.576 174.900 -0.004 0.000 1.256 8 G CA -0.876 44.224 45.100 -0.001 0.000 0.890 8 G HN 0.252 nan 8.290 nan 0.000 0.486 9 Q N -1.219 118.578 119.800 -0.004 0.000 2.495 9 Q HA 0.810 5.150 4.340 0.000 0.000 0.287 9 Q C -0.937 175.058 176.000 -0.008 0.000 1.078 9 Q CA -0.530 55.270 55.803 -0.005 0.000 0.793 9 Q CB 2.881 31.619 28.738 -0.000 0.000 1.459 9 Q HN 0.589 nan 8.270 nan 0.000 0.422 10 I N 0.698 121.262 120.570 -0.010 0.000 2.619 10 I HA 0.557 4.727 4.170 0.000 0.000 0.292 10 I C -1.139 174.973 176.117 -0.008 0.000 1.100 10 I CA -1.107 60.186 61.300 -0.011 0.000 1.043 10 I CB 2.147 40.137 38.000 -0.016 0.000 1.239 10 I HN 0.231 nan 8.210 nan 0.000 0.420 11 V N 4.492 124.401 119.914 -0.007 0.000 2.487 11 V HA 0.389 4.509 4.120 0.000 0.000 0.298 11 V C -0.733 175.357 176.094 -0.007 0.000 1.028 11 V CA -0.435 61.862 62.300 -0.006 0.000 0.860 11 V CB 1.822 33.642 31.823 -0.006 0.000 0.991 11 V HN 0.811 nan 8.190 nan 0.000 0.427 12 C N 3.595 122.892 119.300 -0.005 0.000 2.455 12 C HA 0.322 4.782 4.460 0.000 0.000 0.321 12 C C 1.727 176.714 174.990 -0.005 0.000 1.102 12 C CA -0.310 58.705 59.018 -0.006 0.000 1.413 12 C CB 0.835 28.571 27.740 -0.006 0.000 1.952 12 C HN 1.014 nan 8.230 nan 0.000 0.428 13 T N 1.387 115.936 114.554 -0.008 0.000 2.737 13 T HA -0.060 4.290 4.350 0.000 0.000 0.265 13 T C 0.886 175.578 174.700 -0.013 0.000 1.038 13 T CA 1.377 63.472 62.100 -0.007 0.000 1.144 13 T CB 0.111 68.974 68.868 -0.008 0.000 0.866 13 T HN 0.499 nan 8.240 nan 0.000 0.434 14 V N 4.369 124.271 119.914 -0.020 0.000 2.320 14 V HA 0.435 4.555 4.120 0.000 0.000 0.265 14 V C 0.097 176.163 176.094 -0.047 0.000 1.048 14 V CA -0.567 61.709 62.300 -0.039 0.000 0.865 14 V CB -0.030 31.775 31.823 -0.031 0.000 1.043 14 V HN 0.444 nan 8.190 nan 0.000 0.474 15 R N 2.392 122.846 120.500 -0.076 0.000 2.817 15 R HA 0.533 4.873 4.340 0.000 0.000 0.268 15 R C -0.408 175.823 176.300 -0.115 0.000 1.027 15 R CA -0.998 55.071 56.100 -0.051 0.000 0.928 15 R CB 1.114 31.410 30.300 -0.007 0.000 1.228 15 R HN 0.550 nan 8.270 nan 0.000 0.469 16 H N 1.489 120.486 119.070 -0.123 0.000 3.046 16 H HA 0.004 4.560 4.556 0.000 0.000 0.303 16 H C 0.211 175.480 175.328 -0.098 0.000 1.002 16 H CA 0.922 56.901 56.048 -0.115 0.000 1.460 16 H CB 0.555 30.298 29.762 -0.032 0.000 1.493 16 H HN 0.765 nan 8.280 nan 0.000 0.559 17 H N 2.599 121.672 119.070 0.005 0.000 2.466 17 H HA -0.158 4.398 4.556 0.000 0.000 0.297 17 H C 2.104 177.573 175.328 0.236 0.000 1.113 17 H CA 1.401 57.502 56.048 0.088 0.000 1.273 17 H CB 0.158 29.907 29.762 -0.021 0.000 1.371 17 H HN 0.832 nan 8.280 nan 0.000 0.528 18 G N 0.370 109.579 108.800 0.682 0.000 2.432 18 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 18 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 18 G C 1.547 176.608 174.900 0.268 0.000 1.135 18 G CA 0.749 46.069 45.100 0.367 0.000 0.767 18 G HN 0.312 nan 8.290 nan 0.000 0.550 19 L N 0.281 121.633 121.223 0.215 0.000 2.083 19 L HA 0.173 4.513 4.340 0.000 0.000 0.209 19 L C 2.172 179.143 176.870 0.168 0.000 1.083 19 L CA 0.607 55.523 54.840 0.126 0.000 0.752 19 L CB -0.624 41.465 42.059 0.050 0.000 0.899 19 L HN 0.530 nan 8.230 nan 0.000 0.433 20 A N -0.193 122.718 122.820 0.152 0.000 5.950 20 A HA -0.343 3.977 4.320 0.000 0.000 0.259 20 A C 0.550 178.237 177.584 0.171 0.000 2.176 20 A CA 1.091 53.176 52.037 0.079 0.000 0.709 20 A CB -1.401 17.610 19.000 0.018 0.000 1.054 20 A HN 0.567 nan 8.150 nan 0.000 0.357 21 H N 0.743 119.861 119.070 0.080 0.000 2.660 21 H HA 0.239 4.795 4.556 0.000 0.000 0.310 21 H C -0.434 174.926 175.328 0.053 0.000 1.080 21 H CA -0.179 55.902 56.048 0.056 0.000 1.145 21 H CB -0.216 29.575 29.762 0.047 0.000 1.432 21 H HN 0.463 nan 8.280 nan 0.000 0.542 22 D N 1.508 122.004 120.400 0.160 0.000 2.313 22 D HA 0.077 4.717 4.640 0.000 0.000 0.247 22 D C 0.178 176.510 176.300 0.053 0.000 1.094 22 D CA -0.240 53.820 54.000 0.100 0.000 0.925 22 D CB 1.473 42.321 40.800 0.080 0.000 1.188 22 D HN 0.156 nan 8.370 nan 0.000 0.430 23 K N 0.887 121.307 120.400 0.033 0.000 2.218 23 K HA 0.308 4.628 4.320 0.000 0.000 0.276 23 K C -0.532 176.061 176.600 -0.012 0.000 1.022 23 K CA -0.508 55.788 56.287 0.014 0.000 0.946 23 K CB 0.534 33.044 32.500 0.016 0.000 1.000 23 K HN 0.094 nan 8.250 nan 0.000 0.468 24 L N 4.025 125.238 121.223 -0.015 0.000 2.257 24 L HA 0.349 4.689 4.340 0.000 0.000 0.290 24 L C -0.527 176.329 176.870 -0.024 0.000 1.044 24 L CA -0.184 54.638 54.840 -0.030 0.000 0.810 24 L CB 0.191 42.234 42.059 -0.027 0.000 1.193 24 L HN 0.431 nan 8.230 nan 0.000 0.425 31 D N 6.424 126.761 120.400 -0.105 0.000 2.377 31 D HA 0.233 4.873 4.640 0.000 0.000 0.245 31 D C -1.869 174.422 176.300 -0.015 0.000 1.196 31 D CA -1.956 52.016 54.000 -0.047 0.000 0.962 31 D CB 0.229 41.016 40.800 -0.022 0.000 1.127 31 D HN 0.291 nan 8.370 nan 0.000 0.471 32 P HA -0.112 nan 4.420 nan 0.000 0.250 32 P C 0.285 177.619 177.300 0.057 0.000 1.239 32 P CA 0.931 64.048 63.100 0.028 0.000 0.756 32 P CB -0.009 31.703 31.700 0.019 0.000 1.013 33 Q N -2.577 117.263 119.800 0.066 0.000 2.140 33 Q HA 0.289 4.630 4.340 0.000 0.000 0.227 33 Q C 1.028 177.115 176.000 0.144 0.000 0.798 33 Q CA 0.727 56.584 55.803 0.090 0.000 0.987 33 Q CB 0.425 29.201 28.738 0.063 0.000 1.161 33 Q HN 0.174 nan 8.270 nan 0.000 0.480 34 G N 1.562 110.467 108.800 0.175 0.000 2.339 34 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 34 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 34 G C -0.076 174.942 174.900 0.196 0.000 1.015 34 G CA -0.233 45.059 45.100 0.321 0.000 0.635 34 G HN 0.268 nan 8.290 nan 0.000 0.499 35 N N 3.482 122.240 118.700 0.096 0.000 2.483 35 N HA 0.358 5.098 4.740 0.000 0.000 0.264 35 N C -2.461 173.028 175.510 -0.035 0.000 1.197 35 N CA -0.656 52.422 53.050 0.046 0.000 0.927 35 N CB 1.062 39.570 38.487 0.035 0.000 1.065 35 N HN 0.300 nan 8.380 nan 0.000 0.461 36 P HA 0.037 nan 4.420 nan 0.000 0.270 36 P C -0.154 177.095 177.300 -0.086 0.000 1.242 36 P CA -0.104 62.923 63.100 -0.121 0.000 0.768 36 P CB 0.629 32.269 31.700 -0.101 0.000 0.820 37 D N 2.819 123.158 120.400 -0.101 0.000 2.300 37 D HA 0.018 4.658 4.640 0.000 0.000 0.235 37 D C 1.865 178.129 176.300 -0.060 0.000 1.338 37 D CA 0.467 54.423 54.000 -0.072 0.000 0.903 37 D CB 0.189 40.942 40.800 -0.079 0.000 1.180 37 D HN 0.430 nan 8.370 nan 0.000 0.485 38 G N -0.827 107.945 108.800 -0.047 0.000 2.492 38 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 38 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 38 G C 0.355 175.229 174.900 -0.043 0.000 1.147 38 G CA 0.058 45.135 45.100 -0.039 0.000 0.809 38 G HN 0.398 nan 8.290 nan 0.000 0.533 39 Q N -0.269 119.502 119.800 -0.048 0.000 2.349 39 Q HA 0.385 4.725 4.340 0.000 0.000 0.287 39 Q C -0.584 175.381 176.000 -0.058 0.000 1.044 39 Q CA -0.039 55.734 55.803 -0.050 0.000 0.918 39 Q CB 1.379 30.086 28.738 -0.052 0.000 1.242 39 Q HN 0.263 nan 8.270 nan 0.000 0.405 40 C N 0.684 119.953 119.300 -0.052 0.000 3.323 40 C HA 0.956 5.416 4.460 0.000 0.000 0.324 40 C C -1.303 173.657 174.990 -0.050 0.000 1.428 40 C CA 0.350 59.334 59.018 -0.056 0.000 1.368 40 C CB 1.692 29.403 27.740 -0.048 0.000 1.731 40 C HN 1.004 nan 8.230 nan 0.000 0.455 41 A N 0.924 123.713 122.820 -0.052 0.000 2.361 41 A HA 0.668 4.988 4.320 0.000 0.000 0.297 41 A C -2.064 175.491 177.584 -0.048 0.000 1.036 41 A CA -0.215 51.794 52.037 -0.047 0.000 0.589 41 A CB 0.153 19.123 19.000 -0.049 0.000 1.418 41 A HN 1.293 nan 8.150 nan 0.000 0.539 42 V N -0.059 119.828 119.914 -0.046 0.000 2.555 42 V HA 0.844 4.964 4.120 0.000 0.000 0.302 42 V C 0.321 176.383 176.094 -0.054 0.000 1.038 42 V CA 0.183 62.455 62.300 -0.047 0.000 0.887 42 V CB 1.349 33.147 31.823 -0.041 0.000 0.991 42 V HN 1.973 nan 8.190 nan 0.000 0.434 43 A N 4.173 126.959 122.820 -0.057 0.000 2.498 43 A HA 0.843 5.163 4.320 0.000 0.000 0.298 43 A C -0.933 176.607 177.584 -0.072 0.000 1.075 43 A CA -0.592 51.406 52.037 -0.065 0.000 0.714 43 A CB 1.484 20.449 19.000 -0.058 0.000 1.299 43 A HN 0.869 nan 8.150 nan 0.000 0.407 44 I N 0.406 120.915 120.570 -0.101 0.000 2.612 44 I HA 0.471 4.641 4.170 0.000 0.000 0.295 44 I C -0.605 175.464 176.117 -0.079 0.000 1.011 44 I CA -0.094 61.130 61.300 -0.126 0.000 1.326 44 I CB 1.244 39.084 38.000 -0.266 0.000 1.427 44 I HN 0.825 nan 8.210 nan 0.000 0.537 45 D N 3.522 123.893 120.400 -0.049 0.000 2.738 45 D HA 0.335 4.975 4.640 0.000 0.000 0.237 45 D C -0.375 175.943 176.300 0.030 0.000 1.123 45 D CA -0.567 53.430 54.000 -0.004 0.000 0.856 45 D CB 1.168 41.969 40.800 0.002 0.000 1.552 45 D HN 0.586 nan 8.370 nan 0.000 0.480 46 N N 2.943 121.675 118.700 0.054 0.000 2.067 46 N HA 0.081 4.821 4.740 0.000 0.000 0.227 46 N C 0.683 176.227 175.510 0.056 0.000 1.348 46 N CA 0.009 53.105 53.050 0.077 0.000 0.879 46 N CB -0.081 38.479 38.487 0.122 0.000 1.109 46 N HN 0.467 nan 8.380 nan 0.000 0.501 47 I N -0.122 120.475 120.570 0.044 0.000 2.731 47 I HA 0.303 4.473 4.170 0.000 0.000 0.260 47 I C 0.771 176.910 176.117 0.036 0.000 1.138 47 I CA 0.991 62.314 61.300 0.038 0.000 1.461 47 I CB -0.054 37.967 38.000 0.034 0.000 1.128 47 I HN 0.300 nan 8.210 nan 0.000 0.438 48 G N 1.917 110.738 108.800 0.036 0.000 2.338 48 G HA2 0.008 3.968 3.960 0.000 0.000 0.115 48 G HA3 0.008 3.968 3.960 0.000 0.000 0.115 48 G C 0.053 174.975 174.900 0.036 0.000 1.053 48 G CA -0.303 44.818 45.100 0.035 0.000 0.733 48 G HN 0.458 nan 8.290 nan 0.000 0.482 49 A N 0.207 123.047 122.820 0.034 0.000 2.454 49 A HA 0.752 5.072 4.320 0.000 0.000 0.260 49 A C 1.148 178.755 177.584 0.039 0.000 1.106 49 A CA 0.800 52.861 52.037 0.039 0.000 0.780 49 A CB 0.599 19.618 19.000 0.032 0.000 1.044 49 A HN 1.766 nan 8.150 nan 0.000 0.498 50 G N 0.654 109.484 108.800 0.050 0.000 2.477 50 G HA2 0.462 4.422 3.960 0.000 0.000 0.304 50 G HA3 0.462 4.422 3.960 0.000 0.000 0.304 50 G C 0.329 175.261 174.900 0.054 0.000 1.175 50 G CA 0.149 45.278 45.100 0.048 0.000 0.907 50 G HN 0.906 nan 8.290 nan 0.000 0.509 51 T N -1.187 113.395 114.554 0.046 0.000 2.867 51 T HA 0.413 4.763 4.350 0.000 0.000 0.297 51 T C 1.579 176.323 174.700 0.074 0.000 0.989 51 T CA 1.605 63.734 62.100 0.048 0.000 1.159 51 T CB -0.022 68.868 68.868 0.036 0.000 0.928 51 T HN 2.044 nan 8.240 nan 0.000 0.538 52 G N 3.760 112.613 108.800 0.089 0.000 2.254 52 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 52 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 52 G C 0.039 175.081 174.900 0.237 0.000 1.003 52 G CA 0.132 45.318 45.100 0.144 0.000 0.622 52 G HN 0.770 nan 8.290 nan 0.000 0.507 53 E N -0.431 119.887 120.200 0.197 0.000 2.404 53 E HA 0.322 4.672 4.350 0.000 0.000 0.261 53 E C -0.397 176.381 176.600 0.297 0.000 1.074 53 E CA -0.338 56.216 56.400 0.256 0.000 0.917 53 E CB 0.504 30.302 29.700 0.165 0.000 0.965 53 E HN 0.281 nan 8.360 nan 0.000 0.433 54 W N 1.979 123.232 121.300 -0.078 0.000 2.417 54 W HA 0.335 4.995 4.660 0.000 0.000 0.317 54 W C -0.246 176.186 176.519 -0.145 0.000 1.121 54 W CA -0.458 56.732 57.345 -0.258 0.000 1.208 54 W CB 0.830 29.832 29.460 -0.764 0.000 1.253 54 W HN 0.214 nan 8.180 nan 0.000 0.533 55 V N 2.058 121.975 119.914 0.006 0.000 3.141 55 V HA 0.731 4.851 4.120 0.000 0.000 0.312 55 V C -1.629 174.444 176.094 -0.035 0.000 1.157 55 V CA -1.434 60.869 62.300 0.004 0.000 1.041 55 V CB 1.804 33.622 31.823 -0.008 0.000 1.071 55 V HN 0.285 nan 8.190 nan 0.000 0.441 56 L N 1.970 123.184 121.223 -0.015 0.000 2.322 56 L HA 0.750 5.090 4.340 0.000 0.000 0.281 56 L C -0.798 176.055 176.870 -0.028 0.000 1.014 56 L CA -0.287 54.538 54.840 -0.024 0.000 0.815 56 L CB 1.207 43.265 42.059 -0.001 0.000 1.247 56 L HN 0.763 nan 8.230 nan 0.000 0.421 57 L N 5.182 126.381 121.223 -0.040 0.000 2.342 57 L HA 0.708 5.048 4.340 0.000 0.000 0.271 57 L C -0.785 176.068 176.870 -0.029 0.000 1.008 57 L CA -1.058 53.759 54.840 -0.037 0.000 0.818 57 L CB 2.055 44.082 42.059 -0.053 0.000 1.296 57 L HN 0.397 nan 8.230 nan 0.000 0.427 58 V N 1.544 121.445 119.914 -0.022 0.000 2.680 58 V HA 0.728 4.848 4.120 0.000 0.000 0.309 58 V C -0.171 175.911 176.094 -0.020 0.000 1.052 58 V CA -0.071 62.219 62.300 -0.017 0.000 0.908 58 V CB 2.192 34.011 31.823 -0.006 0.000 1.001 58 V HN 0.968 nan 8.190 nan 0.000 0.431 59 S N 4.280 119.968 115.700 -0.020 0.000 2.751 59 S HA 1.010 5.480 4.470 0.000 0.000 0.310 59 S C 0.384 174.974 174.600 -0.017 0.000 1.128 59 S CA -0.083 58.104 58.200 -0.023 0.000 0.931 59 S CB 1.335 64.518 63.200 -0.027 0.000 1.177 59 S HN 2.419 nan 8.310 nan 0.000 0.530 60 G N 1.303 110.092 108.800 -0.019 0.000 2.562 60 G HA2 -0.279 3.681 3.960 0.000 0.000 0.250 60 G HA3 -0.279 3.681 3.960 0.000 0.000 0.250 60 G C 0.826 175.719 174.900 -0.011 0.000 1.269 60 G CA 0.523 45.614 45.100 -0.015 0.000 0.919 60 G HN 1.819 nan 8.290 nan 0.000 0.574 61 S N -0.592 115.103 115.700 -0.008 0.000 2.419 61 S HA -0.027 4.444 4.470 0.000 0.000 0.233 61 S C 2.360 176.960 174.600 -0.000 0.000 1.016 61 S CA 2.079 60.277 58.200 -0.004 0.000 0.974 61 S CB -0.256 62.941 63.200 -0.004 0.000 0.786 61 S HN 1.058 nan 8.310 nan 0.000 0.492 62 S N 2.222 117.922 115.700 -0.001 0.000 2.406 62 S HA 0.154 4.624 4.470 0.000 0.000 0.228 62 S C 2.324 176.929 174.600 0.008 0.000 1.020 62 S CA 0.784 58.986 58.200 0.002 0.000 0.965 62 S CB -0.637 62.562 63.200 -0.001 0.000 0.798 62 S HN 0.724 nan 8.310 nan 0.000 0.488 63 A N 2.226 125.049 122.820 0.004 0.000 1.908 63 A HA -0.153 4.167 4.320 0.000 0.000 0.218 63 A C 2.154 179.760 177.584 0.036 0.000 1.181 63 A CA 1.353 53.395 52.037 0.009 0.000 0.627 63 A CB -0.468 18.526 19.000 -0.010 0.000 0.818 63 A HN 0.407 nan 8.150 nan 0.000 0.445 64 R N -0.872 119.646 120.500 0.029 0.000 2.080 64 R HA -0.152 4.188 4.340 0.000 0.000 0.236 64 R C 2.510 178.839 176.300 0.050 0.000 1.137 64 R CA 1.550 57.681 56.100 0.050 0.000 0.943 64 R CB -0.388 29.924 30.300 0.021 0.000 0.846 64 R HN 0.552 nan 8.270 nan 0.000 0.431 65 Q N 0.329 120.143 119.800 0.023 0.000 2.045 65 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 65 Q C 2.245 178.255 176.000 0.017 0.000 0.991 65 Q CA 1.963 57.772 55.803 0.010 0.000 0.851 65 Q CB -0.608 28.133 28.738 0.005 0.000 0.911 65 Q HN 0.373 nan 8.270 nan 0.000 0.418 66 A N 1.042 123.881 122.820 0.033 0.000 1.873 66 A HA -0.278 4.042 4.320 0.000 0.000 0.218 66 A C 2.059 179.689 177.584 0.075 0.000 1.193 66 A CA 2.025 54.087 52.037 0.042 0.000 0.629 66 A CB -1.147 17.877 19.000 0.040 0.000 0.826 66 A HN 0.613 nan 8.150 nan 0.000 0.447 67 H N -1.577 117.485 119.070 -0.013 0.000 2.253 67 H HA -0.139 4.417 4.556 0.000 0.000 0.296 67 H C 1.987 177.309 175.328 -0.010 0.000 1.067 67 H CA 2.127 58.167 56.048 -0.013 0.000 1.245 67 H CB 0.122 29.872 29.762 -0.020 0.000 1.364 67 H HN 0.400 nan 8.280 nan 0.000 0.494 68 K N -1.080 119.164 120.400 -0.260 0.000 2.757 68 K HA 0.133 4.453 4.320 0.000 0.000 0.201 68 K C -0.282 176.247 176.600 -0.119 0.000 1.495 68 K CA 0.683 56.800 56.287 -0.284 0.000 1.090 68 K CB 0.980 33.216 32.500 -0.441 0.000 1.796 68 K HN 0.469 nan 8.250 nan 0.000 0.523 69 S N -1.439 114.216 115.700 -0.074 0.000 2.764 69 S HA 0.249 4.719 4.470 0.000 0.000 0.289 69 S C -0.792 173.801 174.600 -0.011 0.000 1.235 69 S CA -0.715 57.465 58.200 -0.033 0.000 1.081 69 S CB 0.148 63.326 63.200 -0.036 0.000 1.319 69 S HN -0.076 nan 8.310 nan 0.000 0.492 70 E N 1.183 121.380 120.200 -0.006 0.000 2.365 70 E HA 0.255 4.605 4.350 0.000 0.000 0.188 70 E C 0.563 177.165 176.600 0.005 0.000 1.102 70 E CA 0.309 56.709 56.400 0.001 0.000 0.927 70 E CB -0.452 29.248 29.700 0.001 0.000 1.073 70 E HN 0.619 nan 8.360 nan 0.000 0.467 71 T N -0.892 113.665 114.554 0.004 0.000 3.040 71 T HA 0.004 4.354 4.350 0.000 0.000 0.252 71 T C 1.004 175.717 174.700 0.022 0.000 1.064 71 T CA 0.146 62.257 62.100 0.018 0.000 1.110 71 T CB 0.308 69.184 68.868 0.014 0.000 0.921 71 T HN 0.178 nan 8.240 nan 0.000 0.480 72 S N 2.680 118.392 115.700 0.020 0.000 2.586 72 S HA 0.339 4.809 4.470 0.000 0.000 0.274 72 S C -2.317 172.250 174.600 -0.055 0.000 1.281 72 S CA -1.296 56.916 58.200 0.022 0.000 1.035 72 S CB 1.299 64.651 63.200 0.253 0.000 0.962 72 S HN 0.064 nan 8.310 nan 0.000 0.512 73 P HA 0.174 nan 4.420 nan 0.000 0.259 73 P C 0.254 177.479 177.300 -0.126 0.000 1.530 73 P CA -0.254 62.738 63.100 -0.180 0.000 1.022 73 P CB -0.284 31.216 31.700 -0.333 0.000 1.514 74 V N -0.968 118.889 119.914 -0.095 0.000 2.732 74 V HA 0.366 4.486 4.120 0.000 0.000 0.297 74 V C 0.837 176.895 176.094 -0.059 0.000 1.060 74 V CA -0.089 62.152 62.300 -0.099 0.000 1.038 74 V CB 1.025 32.760 31.823 -0.147 0.000 1.003 74 V HN 0.014 nan 8.190 nan 0.000 0.481 75 D N 1.998 122.363 120.400 -0.059 0.000 2.500 75 D HA 0.235 4.875 4.640 0.000 0.000 0.217 75 D C -0.250 176.025 176.300 -0.041 0.000 1.159 75 D CA -0.058 53.917 54.000 -0.042 0.000 0.828 75 D CB 0.849 41.627 40.800 -0.038 0.000 1.039 75 D HN 0.470 nan 8.370 nan 0.000 0.512 76 L N 1.090 122.282 121.223 -0.052 0.000 2.541 76 L HA 0.412 4.752 4.340 0.000 0.000 0.266 76 L C -1.892 174.945 176.870 -0.055 0.000 0.966 76 L CA -0.611 54.199 54.840 -0.049 0.000 0.871 76 L CB 1.692 43.719 42.059 -0.053 0.000 1.232 76 L HN 0.188 nan 8.230 nan 0.000 0.408 77 C N 3.872 123.149 119.300 -0.038 0.000 2.614 77 C HA 0.797 5.257 4.460 0.000 0.000 0.320 77 C C -0.424 174.555 174.990 -0.019 0.000 1.200 77 C CA -0.670 58.330 59.018 -0.030 0.000 1.700 77 C CB 1.918 29.659 27.740 0.001 0.000 2.275 77 C HN 0.711 nan 8.230 nan 0.000 0.492 78 V N 7.456 127.363 119.914 -0.012 0.000 2.461 78 V HA 0.456 4.576 4.120 0.000 0.000 0.275 78 V C 0.564 176.664 176.094 0.010 0.000 1.047 78 V CA 0.160 62.457 62.300 -0.005 0.000 0.955 78 V CB 1.135 32.956 31.823 -0.003 0.000 0.988 78 V HN 0.825 nan 8.190 nan 0.000 0.471 79 I N 4.405 124.980 120.570 0.008 0.000 4.081 79 I HA 0.777 4.947 4.170 0.000 0.000 0.333 79 I C 0.498 176.625 176.117 0.018 0.000 1.413 79 I CA 0.107 61.416 61.300 0.015 0.000 1.110 79 I CB 0.391 38.398 38.000 0.011 0.000 1.082 79 I HN 0.724 nan 8.210 nan 0.000 0.402 80 G N 1.583 110.395 108.800 0.019 0.000 2.473 80 G HA2 0.457 4.417 3.960 0.000 0.000 0.298 80 G HA3 0.457 4.417 3.960 0.000 0.000 0.298 80 G C -1.551 173.371 174.900 0.036 0.000 1.575 80 G CA -0.711 44.405 45.100 0.027 0.000 0.846 80 G HN 0.108 nan 8.290 nan 0.000 0.585 81 I N 1.227 121.826 120.570 0.049 0.000 2.336 81 I HA 0.291 4.461 4.170 0.000 0.000 0.292 81 I C 0.374 176.546 176.117 0.090 0.000 0.991 81 I CA -1.042 60.301 61.300 0.072 0.000 1.227 81 I CB 1.912 39.958 38.000 0.075 0.000 1.366 81 I HN 0.173 nan 8.210 nan 0.000 0.466 82 V N 6.518 126.506 119.914 0.124 0.000 2.421 82 V HA -0.028 4.092 4.120 0.000 0.000 0.271 82 V C 0.905 177.146 176.094 0.244 0.000 1.031 82 V CA 0.210 62.604 62.300 0.158 0.000 1.032 82 V CB 0.387 32.299 31.823 0.149 0.000 1.009 82 V HN 0.743 nan 8.190 nan 0.000 0.477 83 D N 3.683 124.156 120.400 0.122 0.000 2.162 83 D HA 0.018 4.658 4.640 0.000 0.000 0.203 83 D C 0.805 177.026 176.300 -0.131 0.000 0.967 83 D CA 1.012 55.015 54.000 0.005 0.000 0.840 83 D CB 0.632 41.397 40.800 -0.058 0.000 0.972 83 D HN 0.918 nan 8.370 nan 0.000 0.482 84 E N -1.301 118.889 120.200 -0.018 0.000 2.388 84 E HA 0.433 4.783 4.350 0.000 0.000 0.282 84 E C -1.630 175.032 176.600 0.105 0.000 1.026 84 E CA -0.790 55.570 56.400 -0.067 0.000 0.820 84 E CB 1.575 31.052 29.700 -0.372 0.000 1.226 84 E HN -0.275 nan 8.360 nan 0.000 0.432 85 V N 1.670 121.683 119.914 0.165 0.000 2.588 85 V HA 0.515 4.635 4.120 0.000 0.000 0.304 85 V C -0.885 175.275 176.094 0.110 0.000 1.042 85 V CA -0.778 61.616 62.300 0.158 0.000 0.877 85 V CB 1.842 33.810 31.823 0.243 0.000 0.996 85 V HN 0.613 nan 8.190 nan 0.000 0.425 86 V N 3.459 123.423 119.914 0.083 0.000 2.409 86 V HA 0.531 4.651 4.120 0.000 0.000 0.290 86 V C -0.172 175.959 176.094 0.062 0.000 1.017 86 V CA -0.221 62.118 62.300 0.065 0.000 0.841 86 V CB 1.820 33.672 31.823 0.047 0.000 1.003 86 V HN 0.850 nan 8.190 nan 0.000 0.426 87 S N 3.801 119.540 115.700 0.065 0.000 2.552 87 S HA 0.658 5.128 4.470 0.000 0.000 0.314 87 S C 0.564 175.190 174.600 0.044 0.000 1.099 87 S CA 0.372 58.606 58.200 0.056 0.000 1.070 87 S CB 1.113 64.354 63.200 0.068 0.000 0.998 87 S HN 1.983 nan 8.310 nan 0.000 0.474 88 G N 3.383 112.203 108.800 0.035 0.000 2.367 88 G HA2 0.010 3.970 3.960 0.000 0.000 0.295 88 G HA3 0.010 3.970 3.960 0.000 0.000 0.295 88 G C 1.080 175.996 174.900 0.027 0.000 1.019 88 G CA 0.339 45.456 45.100 0.028 0.000 1.224 88 G HN 2.153 nan 8.290 nan 0.000 0.510 89 G N -1.106 107.710 108.800 0.026 0.000 2.321 89 G HA2 -0.144 3.816 3.960 0.000 0.000 0.287 89 G HA3 -0.144 3.816 3.960 0.000 0.000 0.287 89 G C 0.197 175.112 174.900 0.025 0.000 1.018 89 G CA 1.501 46.615 45.100 0.023 0.000 0.855 89 G HN 1.563 nan 8.290 nan 0.000 0.507 90 Q N -1.158 118.661 119.800 0.032 0.000 2.309 90 Q HA 0.487 4.827 4.340 0.000 0.000 0.273 90 Q C -0.678 175.347 176.000 0.042 0.000 1.040 90 Q CA -0.866 54.956 55.803 0.033 0.000 0.834 90 Q CB 2.355 31.113 28.738 0.033 0.000 1.345 90 Q HN 0.195 nan 8.270 nan 0.000 0.414 91 V N 6.045 125.982 119.914 0.037 0.000 2.372 91 V HA 0.121 4.241 4.120 0.000 0.000 0.261 91 V C 1.051 177.173 176.094 0.047 0.000 1.055 91 V CA 0.182 62.509 62.300 0.045 0.000 0.930 91 V CB 0.244 32.091 31.823 0.041 0.000 1.031 91 V HN 0.737 nan 8.190 nan 0.000 0.479 92 I N 1.787 122.406 120.570 0.080 0.000 3.875 92 I HA 0.530 4.700 4.170 0.000 0.000 0.329 92 I C -0.015 176.170 176.117 0.114 0.000 1.295 92 I CA 0.299 61.663 61.300 0.106 0.000 1.129 92 I CB 0.149 38.243 38.000 0.156 0.000 1.008 92 I HN 0.460 nan 8.210 nan 0.000 0.413 93 F N 1.330 121.186 119.950 -0.157 0.000 2.686 93 F HA 0.472 4.999 4.527 0.000 0.000 0.315 93 F C -2.046 173.608 175.800 -0.244 0.000 1.088 93 F CA -0.666 57.108 58.000 -0.376 0.000 1.034 93 F CB 0.927 39.375 39.000 -0.919 0.000 1.280 93 F HN -0.011 nan 8.300 nan 0.000 0.463 94 H N 5.903 124.157 119.070 -1.360 0.000 2.877 94 H HA 0.309 4.865 4.556 0.000 0.000 0.347 94 H C 0.253 174.894 175.328 -1.146 0.000 1.042 94 H CA -0.540 54.958 56.048 -0.918 0.000 1.276 94 H CB 2.213 31.700 29.762 -0.458 0.000 1.681 94 H HN 0.749 nan 8.280 nan 0.000 0.521 95 K N 3.135 123.114 120.400 -0.701 0.000 2.127 95 K HA -0.111 4.209 4.320 0.000 0.000 0.208 95 K C 1.342 177.845 176.600 -0.161 0.000 1.047 95 K CA 0.855 56.957 56.287 -0.307 0.000 0.927 95 K CB -0.072 32.384 32.500 -0.074 0.000 0.716 95 K HN 0.467 nan 8.250 nan 0.000 0.450 96 L N 1.235 122.462 121.223 0.007 0.000 2.786 96 L HA -0.040 4.300 4.340 0.000 0.000 0.250 96 L C 0.809 177.606 176.870 -0.123 0.000 1.151 96 L CA 0.840 55.659 54.840 -0.035 0.000 0.910 96 L CB -0.703 41.335 42.059 -0.036 0.000 1.082 96 L HN 0.100 nan 8.230 nan 0.000 0.433 97 E N 0.000 120.076 120.200 -0.206 0.000 2.725 97 E HA 0.000 4.350 4.350 0.000 0.000 0.291 97 E CA 0.000 56.282 56.400 -0.197 0.000 0.976 97 E CB 0.000 29.503 29.700 -0.329 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440