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 3d5b_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.632 174.600 0.053 0.000 1.055 8 S CA 0.000 58.235 58.200 0.058 0.000 1.107 8 S CB 0.000 63.225 63.200 0.041 0.000 0.593 9 G N 0.325 109.141 108.800 0.027 0.000 4.496 9 G HA2 0.119 4.079 3.960 -0.000 0.000 0.211 9 G HA3 0.119 4.079 3.960 -0.000 0.000 0.211 9 G C -0.772 174.120 174.900 -0.012 0.000 0.831 9 G CA -0.487 44.618 45.100 0.009 0.000 0.815 9 G HN 0.349 nan 8.290 nan 0.000 0.528 10 K N 1.975 122.375 120.400 -0.000 0.000 2.165 10 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 10 K C 0.286 176.883 176.600 -0.006 0.000 1.091 10 K CA 0.325 56.608 56.287 -0.006 0.000 1.019 10 K CB 0.204 32.709 32.500 0.007 0.000 1.101 10 K HN 0.106 nan 8.250 nan 0.000 0.397 11 R N 1.097 121.571 120.500 -0.044 0.000 2.909 11 R HA 0.217 4.557 4.340 -0.000 0.000 0.262 11 R C -2.077 174.154 176.300 -0.115 0.000 1.095 11 R CA -1.529 54.528 56.100 -0.072 0.000 0.965 11 R CB -0.176 30.080 30.300 -0.073 0.000 1.300 11 R HN 0.142 nan 8.270 nan 0.000 0.442 12 P HA -0.146 nan 4.420 nan 0.000 0.222 12 P C 1.371 178.576 177.300 -0.158 0.000 1.142 12 P CA 1.119 64.150 63.100 -0.115 0.000 0.788 12 P CB 0.187 31.827 31.700 -0.099 0.000 0.767 13 I N 0.346 120.745 120.570 -0.286 0.000 2.110 13 I HA -0.166 4.004 4.170 -0.000 0.000 0.236 13 I C 0.452 176.381 176.117 -0.314 0.000 1.068 13 I CA 1.135 62.094 61.300 -0.569 0.000 1.333 13 I CB -0.590 37.144 38.000 -0.445 0.000 1.054 13 I HN -0.210 nan 8.210 nan 0.000 0.402 14 V N 1.256 121.065 119.914 -0.175 0.000 6.244 14 V HA -0.177 3.943 4.120 -0.000 0.000 0.295 14 V C 0.175 176.213 176.094 -0.093 0.000 0.550 14 V CA 0.555 62.793 62.300 -0.103 0.000 0.756 14 V CB -2.998 28.778 31.823 -0.078 0.000 0.665 14 V HN 0.860 nan 8.190 nan 0.000 0.592 15 A N 2.775 125.547 122.820 -0.080 0.000 3.064 15 A HA 0.485 4.805 4.320 -0.000 0.000 0.339 15 A C 0.428 177.995 177.584 -0.029 0.000 1.078 15 A CA -0.478 51.525 52.037 -0.056 0.000 0.869 15 A CB 0.091 19.055 19.000 -0.059 0.000 1.067 15 A HN 0.611 nan 8.150 nan 0.000 0.480 16 N N 2.256 120.939 118.700 -0.028 0.000 2.315 16 N HA -0.029 4.711 4.740 -0.000 0.000 0.270 16 N C 0.510 175.999 175.510 -0.036 0.000 1.329 16 N CA 0.758 53.795 53.050 -0.023 0.000 0.860 16 N CB 0.665 39.137 38.487 -0.025 0.000 1.095 16 N HN 0.712 nan 8.380 nan 0.000 0.487 17 S N 2.948 118.625 115.700 -0.039 0.000 2.589 17 S HA 0.063 4.533 4.470 -0.000 0.000 0.306 17 S C 0.701 175.216 174.600 -0.143 0.000 1.221 17 S CA -0.749 57.391 58.200 -0.100 0.000 1.159 17 S CB -0.075 63.026 63.200 -0.164 0.000 0.990 17 S HN 0.424 nan 8.310 nan 0.000 0.514 18 I N 0.688 121.190 120.570 -0.114 0.000 2.428 18 I HA 0.437 4.607 4.170 -0.000 0.000 0.296 18 I C -0.190 175.854 176.117 -0.121 0.000 0.985 18 I CA -0.905 60.335 61.300 -0.101 0.000 1.260 18 I CB 0.739 38.702 38.000 -0.062 0.000 1.389 18 I HN 0.661 nan 8.210 nan 0.000 0.484 19 Q N 4.868 124.602 119.800 -0.111 0.000 2.259 19 Q HA 0.627 4.967 4.340 -0.000 0.000 0.246 19 Q C -0.833 175.129 176.000 -0.064 0.000 0.920 19 Q CA -0.499 55.242 55.803 -0.103 0.000 0.895 19 Q CB 1.863 30.544 28.738 -0.094 0.000 1.220 19 Q HN 0.631 nan 8.270 nan 0.000 0.439 20 R N -0.115 120.354 120.500 -0.052 0.000 2.844 20 R HA 0.420 4.760 4.340 -0.000 0.000 0.264 20 R C -1.213 175.072 176.300 -0.024 0.000 1.077 20 R CA -0.995 55.085 56.100 -0.033 0.000 0.953 20 R CB 1.025 31.309 30.300 -0.027 0.000 1.272 20 R HN 0.353 nan 8.270 nan 0.000 0.447 21 R N 0.206 120.696 120.500 -0.017 0.000 2.438 21 R HA 0.381 4.721 4.340 -0.000 0.000 0.287 21 R C -0.130 176.165 176.300 -0.007 0.000 1.077 21 R CA -0.294 55.799 56.100 -0.011 0.000 1.034 21 R CB 0.785 31.080 30.300 -0.008 0.000 0.993 21 R HN 0.789 nan 8.270 nan 0.000 0.459 22 G N 3.294 112.092 108.800 -0.004 0.000 2.866 22 G HA2 0.279 4.239 3.960 -0.000 0.000 0.318 22 G HA3 0.279 4.239 3.960 -0.000 0.000 0.318 22 G C -0.431 174.470 174.900 0.001 0.000 1.336 22 G CA -0.667 44.433 45.100 0.000 0.000 1.067 22 G HN 0.464 nan 8.290 nan 0.000 0.515 23 K N 1.378 121.779 120.400 0.001 0.000 2.206 23 K HA 0.772 5.092 4.320 -0.000 0.000 0.264 23 K C -0.354 176.247 176.600 0.002 0.000 0.967 23 K CA -0.739 55.549 56.287 0.001 0.000 0.844 23 K CB 2.655 35.155 32.500 0.000 0.000 1.099 23 K HN 0.274 nan 8.250 nan 0.000 0.441 24 A N 4.052 126.874 122.820 0.003 0.000 2.276 24 A HA 0.307 4.627 4.320 -0.000 0.000 0.300 24 A C -0.792 176.794 177.584 0.003 0.000 1.235 24 A CA -0.784 51.255 52.037 0.003 0.000 0.867 24 A CB 0.264 19.266 19.000 0.004 0.000 1.137 24 A HN 0.777 nan 8.150 nan 0.000 0.527 25 K N 2.330 122.732 120.400 0.002 0.000 2.323 25 K HA 0.456 4.776 4.320 -0.000 0.000 0.259 25 K C -0.276 176.325 176.600 0.002 0.000 0.947 25 K CA -0.606 55.682 56.287 0.002 0.000 0.819 25 K CB 2.519 35.020 32.500 0.002 0.000 1.109 25 K HN 0.773 nan 8.250 nan 0.000 0.429 26 R N 2.949 123.450 120.500 0.002 0.000 2.474 26 R HA 0.225 4.565 4.340 -0.000 0.000 0.295 26 R C -0.549 175.752 176.300 0.001 0.000 0.980 26 R CA -0.128 55.973 56.100 0.002 0.000 0.934 26 R CB 0.980 31.281 30.300 0.002 0.000 1.101 26 R HN 0.944 nan 8.270 nan 0.000 0.469 27 E N 2.316 122.517 120.200 0.001 0.000 2.050 27 E HA 0.094 4.444 4.350 -0.000 0.000 0.243 27 E C -0.973 175.627 176.600 0.001 0.000 1.580 27 E CA -0.169 56.232 56.400 0.001 0.000 0.976 27 E CB 0.054 29.755 29.700 0.001 0.000 1.509 27 E HN 0.579 nan 8.360 nan 0.000 0.520 28 G N -1.353 107.448 108.800 0.001 0.000 2.834 28 G HA2 0.465 4.425 3.960 -0.000 0.000 0.198 28 G HA3 0.465 4.425 3.960 -0.000 0.000 0.198 28 G C 0.991 175.892 174.900 0.001 0.000 1.070 28 G CA 1.109 46.209 45.100 0.001 0.000 0.771 28 G HN 1.438 nan 8.290 nan 0.000 0.601 29 G N -0.783 108.018 108.800 0.001 0.000 2.475 29 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.209 29 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.209 29 G C 0.540 175.441 174.900 0.001 0.000 1.127 29 G CA 0.393 45.494 45.100 0.001 0.000 0.681 29 G HN 1.042 nan 8.290 nan 0.000 0.517 30 V N 1.546 121.460 119.914 0.001 0.000 2.759 30 V HA 0.700 4.820 4.120 -0.000 0.000 0.342 30 V C 1.147 177.242 176.094 0.001 0.000 1.228 30 V CA 0.906 63.206 62.300 0.001 0.000 1.302 30 V CB -0.042 31.782 31.823 0.001 0.000 1.496 30 V HN 1.249 nan 8.190 nan 0.000 0.628 31 G N -0.071 108.729 108.800 0.001 0.000 2.647 31 G HA2 0.339 4.299 3.960 -0.000 0.000 0.212 31 G HA3 0.339 4.299 3.960 -0.000 0.000 0.212 31 G C 0.102 175.002 174.900 0.001 0.000 1.540 31 G CA 0.286 45.386 45.100 0.001 0.000 0.608 31 G HN 0.311 nan 8.290 nan 0.000 1.094 32 K N -1.066 119.334 120.400 0.001 0.000 2.886 32 K HA 0.488 4.808 4.320 -0.000 0.000 0.291 32 K C -2.136 174.464 176.600 0.001 0.000 1.057 32 K CA -0.627 55.660 56.287 0.001 0.000 0.797 32 K CB 1.569 34.069 32.500 0.001 0.000 1.490 32 K HN 0.090 nan 8.250 nan 0.000 0.365 33 K N 0.822 121.222 120.400 0.001 0.000 2.572 33 K HA 0.391 4.711 4.320 -0.000 0.000 0.263 33 K C -1.649 174.951 176.600 0.001 0.000 0.932 33 K CA -0.382 55.906 56.287 0.001 0.000 0.838 33 K CB 1.881 34.381 32.500 0.001 0.000 1.366 33 K HN 0.807 nan 8.250 nan 0.000 0.425 34 T N -1.524 113.031 114.554 0.001 0.000 2.654 34 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 34 T C -0.365 174.336 174.700 0.001 0.000 1.062 34 T CA -0.513 61.587 62.100 0.001 0.000 1.041 34 T CB 1.528 70.396 68.868 0.001 0.000 1.417 34 T HN 0.671 nan 8.240 nan 0.000 0.510 35 T N -3.309 111.245 114.554 0.001 0.000 2.647 35 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 35 T C -0.415 174.286 174.700 0.001 0.000 1.126 35 T CA -0.603 61.498 62.100 0.001 0.000 1.040 35 T CB 1.349 70.217 68.868 0.000 0.000 1.472 35 T HN 1.693 nan 8.240 nan 0.000 0.500 36 G N 0.588 109.388 108.800 0.001 0.000 2.167 36 G HA2 0.522 4.482 3.960 -0.000 0.000 0.300 36 G HA3 0.522 4.482 3.960 -0.000 0.000 0.300 36 G C -1.034 173.867 174.900 0.001 0.000 1.842 36 G CA -0.714 44.387 45.100 0.001 0.000 1.035 36 G HN 0.828 nan 8.290 nan 0.000 0.489 37 I N 1.881 122.451 120.570 0.001 0.000 2.488 37 I HA 0.673 4.843 4.170 -0.000 0.000 0.299 37 I C 0.648 176.765 176.117 -0.000 0.000 0.984 37 I CA -0.466 60.834 61.300 -0.000 0.000 1.250 37 I CB 2.008 40.008 38.000 -0.001 0.000 1.389 37 I HN 0.576 nan 8.210 nan 0.000 0.488 38 S N 4.174 119.873 115.700 -0.000 0.000 2.656 38 S HA 0.579 5.049 4.470 -0.000 0.000 0.273 38 S C -1.131 173.468 174.600 -0.003 0.000 1.168 38 S CA -1.223 56.976 58.200 -0.000 0.000 0.817 38 S CB 1.948 65.149 63.200 0.002 0.000 1.146 38 S HN 0.457 nan 8.310 nan 0.000 0.475 39 K N 0.527 120.925 120.400 -0.004 0.000 2.206 39 K HA 0.603 4.923 4.320 -0.000 0.000 0.264 39 K C -0.680 175.915 176.600 -0.009 0.000 0.967 39 K CA -0.833 55.449 56.287 -0.009 0.000 0.844 39 K CB 1.463 33.956 32.500 -0.011 0.000 1.099 39 K HN 0.489 nan 8.250 nan 0.000 0.441 40 R N 2.621 123.110 120.500 -0.017 0.000 2.725 40 R HA 0.305 4.645 4.340 -0.000 0.000 0.277 40 R C -1.393 174.875 176.300 -0.053 0.000 0.987 40 R CA -0.802 55.287 56.100 -0.018 0.000 0.901 40 R CB 1.884 32.182 30.300 -0.004 0.000 1.207 40 R HN 0.719 nan 8.270 nan 0.000 0.463 41 R N 3.123 123.576 120.500 -0.079 0.000 2.198 41 R HA 0.203 4.543 4.340 -0.000 0.000 0.339 41 R C -0.716 175.429 176.300 -0.259 0.000 1.020 41 R CA -0.158 55.811 56.100 -0.218 0.000 0.864 41 R CB 0.797 30.899 30.300 -0.330 0.000 1.105 41 R HN 0.524 nan 8.270 nan 0.000 0.463 42 Q N 4.020 123.694 119.800 -0.210 0.000 2.389 42 Q HA 0.096 4.436 4.340 -0.000 0.000 0.244 42 Q C -1.060 174.846 176.000 -0.156 0.000 1.056 42 Q CA -0.211 55.524 55.803 -0.113 0.000 0.908 42 Q CB 0.692 29.399 28.738 -0.052 0.000 1.273 42 Q HN 0.531 nan 8.270 nan 0.000 0.471 43 Y N 3.432 123.733 120.300 0.001 0.000 2.326 43 Y HA 0.215 4.765 4.550 0.000 0.000 0.333 43 Y C -1.517 174.384 175.900 0.001 0.000 1.240 43 Y CA -1.763 56.337 58.100 0.001 0.000 1.365 43 Y CB 0.230 38.691 38.460 0.002 0.000 1.289 43 Y HN 0.485 nan 8.280 nan 0.000 0.548 44 P HA 0.132 nan 4.420 nan 0.000 0.297 44 P C -1.120 176.231 177.300 0.084 0.000 1.319 44 P CA -0.698 62.454 63.100 0.088 0.000 0.810 44 P CB 0.779 32.509 31.700 0.049 0.000 0.947 45 N N 3.120 121.860 118.700 0.067 0.000 2.347 45 N HA 0.037 4.777 4.740 -0.000 0.000 0.278 45 N C -0.532 175.006 175.510 0.047 0.000 1.367 45 N CA -0.090 52.991 53.050 0.052 0.000 0.898 45 N CB -0.108 38.407 38.487 0.046 0.000 1.203 45 N HN 0.427 nan 8.380 nan 0.000 0.491 46 L N 3.108 124.355 121.223 0.041 0.000 2.406 46 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 46 L C -1.349 175.543 176.870 0.036 0.000 0.980 46 L CA -0.759 54.105 54.840 0.039 0.000 0.831 46 L CB 1.446 43.529 42.059 0.039 0.000 1.253 46 L HN 0.478 nan 8.230 nan 0.000 0.406 47 Q N 3.365 123.194 119.800 0.048 0.000 2.445 47 Q HA 0.516 4.856 4.340 -0.000 0.000 0.281 47 Q C -1.268 174.771 176.000 0.065 0.000 1.101 47 Q CA -0.825 55.008 55.803 0.050 0.000 0.833 47 Q CB 2.316 31.086 28.738 0.054 0.000 1.416 47 Q HN 0.598 nan 8.270 nan 0.000 0.451 48 K N 0.479 120.915 120.400 0.060 0.000 2.143 48 K HA 0.560 4.880 4.320 -0.000 0.000 0.272 48 K C -0.743 175.910 176.600 0.089 0.000 1.001 48 K CA -0.549 55.779 56.287 0.068 0.000 0.915 48 K CB 1.221 33.746 32.500 0.041 0.000 1.047 48 K HN 0.187 nan 8.250 nan 0.000 0.458 49 V N 3.980 123.961 119.914 0.112 0.000 2.419 49 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 49 V C -0.381 175.747 176.094 0.057 0.000 1.017 49 V CA -0.841 61.537 62.300 0.131 0.000 0.844 49 V CB 1.166 33.109 31.823 0.200 0.000 1.011 49 V HN 0.685 nan 8.190 nan 0.000 0.429 50 R N 2.516 123.034 120.500 0.031 0.000 2.404 50 R HA 0.830 5.170 4.340 -0.000 0.000 0.291 50 R C -0.838 175.444 176.300 -0.031 0.000 1.025 50 R CA -0.429 55.650 56.100 -0.035 0.000 0.991 50 R CB 2.149 32.438 30.300 -0.019 0.000 1.053 50 R HN 0.475 nan 8.270 nan 0.000 0.479 51 V N 2.865 122.719 119.914 -0.101 0.000 3.120 51 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 51 V C 0.117 176.164 176.094 -0.079 0.000 1.238 51 V CA -0.835 61.409 62.300 -0.092 0.000 1.008 51 V CB 2.114 33.793 31.823 -0.241 0.000 1.064 51 V HN 0.741 nan 8.190 nan 0.000 0.434 52 R N 2.513 122.996 120.500 -0.029 0.000 2.107 52 R HA 0.159 4.499 4.340 -0.000 0.000 0.223 52 R C 0.501 176.779 176.300 -0.037 0.000 1.138 52 R CA 1.551 57.638 56.100 -0.021 0.000 0.900 52 R CB -0.989 29.316 30.300 0.009 0.000 0.814 52 R HN 1.229 nan 8.270 nan 0.000 0.437 53 V N 1.449 121.351 119.914 -0.021 0.000 3.677 53 V HA -0.180 3.940 4.120 -0.000 0.000 0.479 53 V C 1.016 177.102 176.094 -0.014 0.000 0.682 53 V CA 0.563 62.853 62.300 -0.017 0.000 1.977 53 V CB -1.928 29.874 31.823 -0.034 0.000 2.402 53 V HN 0.955 nan 8.190 nan 0.000 0.501 54 A N 2.785 125.604 122.820 -0.002 0.000 5.568 54 A HA -0.020 4.300 4.320 -0.000 0.000 0.322 54 A C 1.387 178.966 177.584 -0.008 0.000 1.802 54 A CA 1.915 53.951 52.037 -0.002 0.000 0.727 54 A CB -1.421 17.577 19.000 -0.002 0.000 1.362 54 A HN 2.726 nan 8.150 nan 0.000 0.396 55 G N -2.243 106.552 108.800 -0.010 0.000 2.606 55 G HA2 0.533 4.493 3.960 -0.000 0.000 0.252 55 G HA3 0.533 4.493 3.960 -0.000 0.000 0.252 55 G C 0.179 175.066 174.900 -0.022 0.000 1.206 55 G CA 0.926 46.018 45.100 -0.013 0.000 0.861 55 G HN 1.529 nan 8.290 nan 0.000 0.561 56 Q N -0.997 118.790 119.800 -0.023 0.000 0.510 56 Q HA -0.178 4.162 4.340 -0.000 0.000 0.336 56 Q C -0.096 175.878 176.000 -0.043 0.000 1.081 56 Q CA 1.387 57.171 55.803 -0.032 0.000 0.304 56 Q CB -0.774 27.942 28.738 -0.037 0.000 5.529 56 Q HN 0.832 nan 8.270 nan 0.000 0.334 57 E N -0.350 119.815 120.200 -0.058 0.000 2.518 57 E HA 0.884 5.234 4.350 -0.000 0.000 0.241 57 E C -0.251 176.273 176.600 -0.126 0.000 0.899 57 E CA -0.914 55.439 56.400 -0.079 0.000 0.888 57 E CB 1.694 31.354 29.700 -0.067 0.000 1.426 57 E HN 0.473 nan 8.360 nan 0.000 0.401 58 I N 0.634 121.094 120.570 -0.182 0.000 2.718 58 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 58 I C -1.712 174.156 176.117 -0.415 0.000 1.645 58 I CA -0.247 60.871 61.300 -0.304 0.000 1.030 58 I CB 1.846 39.621 38.000 -0.375 0.000 1.470 58 I HN 0.684 nan 8.210 nan 0.000 0.455 59 T N 3.391 117.690 114.554 -0.424 0.000 2.895 59 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 59 T C -0.910 173.522 174.700 -0.447 0.000 1.014 59 T CA -0.461 61.439 62.100 -0.332 0.000 1.037 59 T CB 1.421 70.200 68.868 -0.148 0.000 1.006 59 T HN 0.362 nan 8.240 nan 0.000 0.468 60 F N 1.233 121.167 119.950 -0.028 0.000 2.577 60 F HA 0.421 4.948 4.527 0.000 0.000 0.344 60 F C 0.718 176.514 175.800 -0.007 0.000 1.145 60 F CA -1.340 56.647 58.000 -0.022 0.000 0.996 60 F CB 1.919 40.899 39.000 -0.034 0.000 1.248 60 F HN 0.490 nan 8.300 nan 0.000 0.447 61 R N 3.373 123.989 120.500 0.192 0.000 4.559 61 R HA 0.245 4.585 4.340 -0.000 0.000 0.177 61 R C -0.823 175.533 176.300 0.092 0.000 1.875 61 R CA 0.077 56.242 56.100 0.108 0.000 1.509 61 R CB -0.509 29.834 30.300 0.072 0.000 1.395 61 R HN 0.492 nan 8.270 nan 0.000 0.830 62 V N 0.901 120.875 119.914 0.100 0.000 3.234 62 V HA 0.756 4.876 4.120 -0.000 0.000 0.317 62 V C 0.201 176.321 176.094 0.044 0.000 1.081 62 V CA -0.331 61.998 62.300 0.048 0.000 1.037 62 V CB 1.656 33.497 31.823 0.030 0.000 1.148 62 V HN 0.688 nan 8.190 nan 0.000 0.453 63 A N 1.976 124.809 122.820 0.022 0.000 2.246 63 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 63 A C 1.255 178.882 177.584 0.072 0.000 1.103 63 A CA 0.287 52.346 52.037 0.036 0.000 0.844 63 A CB 0.524 19.525 19.000 0.002 0.000 1.136 63 A HN 1.526 nan 8.150 nan 0.000 0.500 64 A N -0.163 122.700 122.820 0.071 0.000 1.929 64 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 64 A C 2.433 180.073 177.584 0.094 0.000 1.176 64 A CA 2.143 54.225 52.037 0.074 0.000 0.628 64 A CB -1.072 17.962 19.000 0.057 0.000 0.816 64 A HN 1.157 nan 8.150 nan 0.000 0.444 65 S N -0.337 115.439 115.700 0.128 0.000 2.353 65 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 65 S C 1.351 176.048 174.600 0.161 0.000 1.035 65 S CA 1.305 59.605 58.200 0.167 0.000 1.025 65 S CB -0.581 62.791 63.200 0.286 0.000 0.902 65 S HN 0.726 nan 8.310 nan 0.000 0.440 66 H N 0.518 119.592 119.070 0.006 0.000 2.640 66 H HA 0.301 4.857 4.556 -0.000 0.000 0.312 66 H C 1.225 176.557 175.328 0.008 0.000 1.110 66 H CA -0.064 55.982 56.048 -0.003 0.000 1.098 66 H CB -0.036 29.710 29.762 -0.026 0.000 1.485 66 H HN 0.413 nan 8.280 nan 0.000 0.526 67 I N 1.904 122.548 120.570 0.122 0.000 2.163 67 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 67 I C -0.187 176.028 176.117 0.164 0.000 1.081 67 I CA 0.759 62.139 61.300 0.135 0.000 1.353 67 I CB -1.256 36.817 38.000 0.121 0.000 1.054 67 I HN 0.248 nan 8.210 nan 0.000 0.407 68 P HA -0.218 nan 4.420 nan 0.000 0.215 68 P C 1.398 178.763 177.300 0.108 0.000 1.153 68 P CA 1.582 64.749 63.100 0.112 0.000 0.853 68 P CB -0.071 31.646 31.700 0.028 0.000 0.788 69 K N 0.303 120.728 120.400 0.041 0.000 2.173 69 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 69 K C 1.974 178.571 176.600 -0.005 0.000 1.046 69 K CA 1.253 57.545 56.287 0.008 0.000 0.929 69 K CB -1.281 31.223 32.500 0.006 0.000 0.720 69 K HN -0.052 nan 8.250 nan 0.000 0.453 70 V N -0.315 119.597 119.914 -0.004 0.000 2.223 70 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 70 V C 1.867 177.942 176.094 -0.033 0.000 1.045 70 V CA 2.050 64.291 62.300 -0.098 0.000 1.000 70 V CB -0.684 31.079 31.823 -0.099 0.000 0.635 70 V HN 0.252 nan 8.190 nan 0.000 0.445 71 Y N 0.144 120.469 120.300 0.041 0.000 2.256 71 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 71 Y C 2.706 178.622 175.900 0.027 0.000 1.155 71 Y CA 1.686 59.814 58.100 0.046 0.000 1.203 71 Y CB -0.277 38.206 38.460 0.038 0.000 0.980 71 Y HN 0.249 nan 8.280 nan 0.000 0.530 72 E N 0.841 121.132 120.200 0.151 0.000 2.077 72 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 72 E C 2.243 178.871 176.600 0.047 0.000 0.989 72 E CA 1.260 57.707 56.400 0.078 0.000 0.800 72 E CB -0.399 29.327 29.700 0.043 0.000 0.746 72 E HN 0.587 nan 8.360 nan 0.000 0.452 73 L N 0.276 121.514 121.223 0.023 0.000 2.083 73 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 73 L C 2.286 179.172 176.870 0.026 0.000 1.083 73 L CA 1.000 55.844 54.840 0.007 0.000 0.752 73 L CB -0.165 41.873 42.059 -0.035 0.000 0.899 73 L HN -0.084 nan 8.230 nan 0.000 0.433 74 V N 0.218 120.152 119.914 0.033 0.000 2.568 74 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 74 V C 2.538 178.660 176.094 0.047 0.000 1.072 74 V CA 1.893 64.216 62.300 0.038 0.000 1.084 74 V CB -0.697 31.138 31.823 0.021 0.000 0.676 74 V HN 0.512 nan 8.190 nan 0.000 0.469 75 E N 0.638 120.871 120.200 0.054 0.000 2.047 75 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 75 E C 2.386 179.006 176.600 0.032 0.000 0.987 75 E CA 0.990 57.418 56.400 0.047 0.000 0.799 75 E CB -0.152 29.577 29.700 0.048 0.000 0.752 75 E HN 0.394 nan 8.360 nan 0.000 0.449 76 R N 0.148 120.664 120.500 0.027 0.000 2.241 76 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 76 R C 1.975 178.288 176.300 0.021 0.000 1.101 76 R CA 0.979 57.091 56.100 0.020 0.000 0.995 76 R CB -0.603 29.706 30.300 0.016 0.000 0.870 76 R HN 0.197 nan 8.270 nan 0.000 0.463 77 A N 1.428 124.264 122.820 0.025 0.000 2.067 77 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 77 A C 1.879 179.476 177.584 0.021 0.000 1.156 77 A CA 0.735 52.787 52.037 0.025 0.000 0.683 77 A CB -0.050 18.968 19.000 0.031 0.000 0.808 77 A HN 0.000 nan 8.150 nan 0.000 0.455 78 K N -0.109 120.304 120.400 0.022 0.000 2.147 78 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 78 K C 1.645 178.254 176.600 0.015 0.000 1.049 78 K CA 1.162 57.461 56.287 0.019 0.000 0.936 78 K CB -0.704 31.809 32.500 0.022 0.000 0.722 78 K HN 0.427 nan 8.250 nan 0.000 0.446 79 G N 0.846 109.655 108.800 0.015 0.000 3.279 79 G HA2 0.176 4.136 3.960 -0.000 0.000 0.230 79 G HA3 0.176 4.136 3.960 -0.000 0.000 0.230 79 G C 0.272 175.179 174.900 0.012 0.000 1.230 79 G CA -0.123 44.985 45.100 0.012 0.000 0.891 79 G HN 0.032 nan 8.290 nan 0.000 0.518 80 L N -0.913 120.318 121.223 0.012 0.000 2.323 80 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 80 L C 0.022 176.898 176.870 0.010 0.000 1.012 80 L CA -1.264 53.583 54.840 0.011 0.000 0.820 80 L CB 2.552 44.619 42.059 0.014 0.000 1.334 80 L HN -0.049 nan 8.230 nan 0.000 0.427 81 R N 2.252 122.757 120.500 0.008 0.000 2.320 81 R HA 0.703 5.043 4.340 -0.000 0.000 0.319 81 R C -1.980 174.323 176.300 0.006 0.000 0.969 81 R CA -0.457 55.647 56.100 0.007 0.000 0.857 81 R CB 0.626 30.930 30.300 0.006 0.000 1.160 81 R HN 0.444 nan 8.270 nan 0.000 0.491 82 L N 1.892 123.117 121.223 0.005 0.000 2.415 82 L HA 0.683 5.023 4.340 -0.000 0.000 0.256 82 L C -0.581 176.289 176.870 0.000 0.000 1.010 82 L CA -0.783 54.059 54.840 0.003 0.000 0.826 82 L CB 2.118 44.179 42.059 0.004 0.000 1.405 82 L HN 0.748 nan 8.230 nan 0.000 0.410 83 E N -0.009 120.190 120.200 -0.001 0.000 2.383 83 E HA 0.466 4.816 4.350 -0.000 0.000 0.274 83 E C -1.013 175.584 176.600 -0.004 0.000 1.205 83 E CA -0.242 56.156 56.400 -0.003 0.000 0.912 83 E CB 1.334 31.032 29.700 -0.002 0.000 1.345 83 E HN 1.281 nan 8.360 nan 0.000 0.413 84 G N 2.245 111.041 108.800 -0.006 0.000 2.788 84 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.249 84 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.249 84 G C 0.111 175.006 174.900 -0.008 0.000 1.008 84 G CA 0.116 45.213 45.100 -0.006 0.000 1.220 84 G HN 1.046 nan 8.290 nan 0.000 0.506 85 L N -0.535 120.682 121.223 -0.010 0.000 3.642 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.613 85 L C 0.718 177.580 176.870 -0.013 0.000 1.064 85 L CA 1.033 55.865 54.840 -0.012 0.000 1.039 85 L CB -1.422 40.631 42.059 -0.010 0.000 1.226 85 L HN 0.654 nan 8.230 nan 0.000 0.764 86 S N 1.009 116.699 115.700 -0.017 0.000 2.474 86 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 86 S C -1.088 173.496 174.600 -0.027 0.000 1.209 86 S CA -0.663 57.527 58.200 -0.017 0.000 1.212 86 S CB 0.934 64.126 63.200 -0.013 0.000 1.137 86 S HN 0.459 nan 8.310 nan 0.000 0.446 87 P HA -0.191 nan 4.420 nan 0.000 0.205 87 P C 1.493 178.766 177.300 -0.046 0.000 1.193 87 P CA 1.224 64.298 63.100 -0.044 0.000 0.929 87 P CB 0.235 31.913 31.700 -0.037 0.000 0.772 88 K N 0.373 120.754 120.400 -0.031 0.000 2.025 88 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 88 K C 2.263 178.858 176.600 -0.008 0.000 1.049 88 K CA 1.643 57.918 56.287 -0.021 0.000 0.933 88 K CB -0.271 32.223 32.500 -0.011 0.000 0.714 88 K HN 0.160 nan 8.250 nan 0.000 0.438 89 E N 0.725 120.921 120.200 -0.006 0.000 2.219 89 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 89 E C 1.939 178.543 176.600 0.006 0.000 0.998 89 E CA 0.816 57.216 56.400 0.002 0.000 0.818 89 E CB -0.249 29.451 29.700 -0.001 0.000 0.741 89 E HN 0.255 nan 8.360 nan 0.000 0.477 90 I N 2.145 122.714 120.570 -0.003 0.000 2.179 90 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 90 I C 2.264 178.402 176.117 0.035 0.000 1.088 90 I CA 1.460 62.762 61.300 0.004 0.000 1.357 90 I CB -0.803 37.185 38.000 -0.021 0.000 1.051 90 I HN 0.133 nan 8.210 nan 0.000 0.409 91 K N 0.423 120.846 120.400 0.039 0.000 2.020 91 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 91 K C 2.143 178.805 176.600 0.102 0.000 1.050 91 K CA 1.688 58.047 56.287 0.119 0.000 0.929 91 K CB -0.232 32.339 32.500 0.117 0.000 0.714 91 K HN 0.031 nan 8.250 nan 0.000 0.443 92 K N 1.614 122.049 120.400 0.060 0.000 1.978 92 K HA -0.145 4.175 4.320 -0.000 0.000 0.214 92 K C 1.803 178.425 176.600 0.037 0.000 1.049 92 K CA 1.612 57.925 56.287 0.043 0.000 0.939 92 K CB -0.180 32.337 32.500 0.027 0.000 0.721 92 K HN 0.027 nan 8.250 nan 0.000 0.441 93 E N 0.024 120.243 120.200 0.030 0.000 2.501 93 E HA -0.140 4.210 4.350 -0.000 0.000 0.203 93 E C -0.103 176.517 176.600 0.033 0.000 1.072 93 E CA 0.324 56.739 56.400 0.025 0.000 0.885 93 E CB -0.098 29.613 29.700 0.018 0.000 0.813 93 E HN 0.095 nan 8.360 nan 0.000 0.556 94 L N 2.050 123.303 121.223 0.051 0.000 2.598 94 L HA 0.107 4.447 4.340 -0.000 0.000 0.241 94 L C 0.013 176.910 176.870 0.045 0.000 1.244 94 L CA -0.046 54.832 54.840 0.064 0.000 1.198 94 L CB -0.574 41.562 42.059 0.127 0.000 1.448 94 L HN -0.031 nan 8.230 nan 0.000 0.406 95 L N 0.000 121.238 121.223 0.025 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.846 54.840 0.010 0.000 0.813 95 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502