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 3kbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRAVAVLRG ETVTGTIWIT QKSENDQAVI EGEIKGLTPG LHGFHVHQYG DATA SEQUENCE DSTNGcISAG PHFNPFGKTH GGPKSEIRHV GDLGNVEAGA DGVAKIKLTD DATA SEQUENCE TLVTLYGPNT VVGRSMVVHA GXXXXXXXXX XXXXXXXXTG NAGARAAcGV DATA SEQUENCE IALAAPQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.568 174.600 -0.054 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 N N 2.021 120.748 118.700 0.045 0.000 2.383 2 N HA 0.177 4.920 4.740 0.004 0.000 0.192 2 N C 0.110 175.671 175.510 0.085 0.000 1.141 2 N CA -0.052 53.058 53.050 0.100 0.000 0.851 2 N CB -0.042 38.541 38.487 0.160 0.000 0.976 2 N HN 0.554 nan 8.380 nan 0.000 0.465 3 R N -0.318 120.226 120.500 0.073 0.000 2.548 3 R HA 0.711 5.054 4.340 0.004 0.000 0.280 3 R C -1.878 174.506 176.300 0.139 0.000 1.061 3 R CA -0.609 55.580 56.100 0.148 0.000 0.915 3 R CB 1.546 31.963 30.300 0.196 0.000 1.210 3 R HN 0.137 nan 8.270 nan 0.000 0.442 4 A N 2.636 125.542 122.820 0.144 0.000 2.479 4 A HA 0.826 5.148 4.320 0.004 0.000 0.296 4 A C -1.586 175.962 177.584 -0.060 0.000 1.121 4 A CA -0.695 51.358 52.037 0.026 0.000 0.743 4 A CB 2.323 21.304 19.000 -0.032 0.000 1.323 4 A HN 0.496 nan 8.150 nan 0.000 0.415 5 V N -0.181 119.568 119.914 -0.275 0.000 2.851 5 V HA 0.747 4.869 4.120 0.004 0.000 0.307 5 V C -0.753 175.116 176.094 -0.374 0.000 1.129 5 V CA 0.174 62.120 62.300 -0.589 0.000 0.932 5 V CB 1.811 32.810 31.823 -1.373 0.000 1.024 5 V HN 1.945 nan 8.190 nan 0.000 0.426 6 A N 5.610 128.243 122.820 -0.311 0.000 2.303 6 A HA 0.814 5.136 4.320 0.004 0.000 0.320 6 A C -0.935 176.539 177.584 -0.185 0.000 1.192 6 A CA -0.509 51.417 52.037 -0.185 0.000 0.821 6 A CB 1.617 20.565 19.000 -0.087 0.000 1.188 6 A HN 1.061 nan 8.150 nan 0.000 0.492 7 V N 4.627 124.450 119.914 -0.151 0.000 2.333 7 V HA 0.226 4.348 4.120 0.004 0.000 0.274 7 V C -0.028 176.024 176.094 -0.071 0.000 1.028 7 V CA -0.137 62.094 62.300 -0.115 0.000 0.851 7 V CB 0.690 32.449 31.823 -0.108 0.000 1.000 7 V HN 0.741 nan 8.190 nan 0.000 0.456 8 L N 7.120 128.312 121.223 -0.051 0.000 2.319 8 L HA 0.579 4.922 4.340 0.004 0.000 0.280 8 L C 0.597 177.442 176.870 -0.041 0.000 1.099 8 L CA -0.286 54.534 54.840 -0.034 0.000 0.828 8 L CB 0.464 42.513 42.059 -0.016 0.000 1.150 8 L HN 0.670 nan 8.230 nan 0.000 0.442 9 R N 2.676 123.150 120.500 -0.043 0.000 2.778 9 R HA 0.946 5.288 4.340 0.004 0.000 0.277 9 R C -0.519 175.753 176.300 -0.048 0.000 0.977 9 R CA -0.571 55.503 56.100 -0.044 0.000 0.950 9 R CB 2.143 32.418 30.300 -0.042 0.000 1.165 9 R HN 0.684 nan 8.270 nan 0.000 0.474 10 G N 0.696 109.469 108.800 -0.046 0.000 2.451 10 G HA2 0.140 4.102 3.960 0.004 0.000 0.292 10 G HA3 0.140 4.102 3.960 0.004 0.000 0.292 10 G C -0.239 174.635 174.900 -0.043 0.000 1.427 10 G CA -0.589 44.481 45.100 -0.050 0.000 0.792 10 G HN 0.388 nan 8.290 nan 0.000 0.498 11 E N -0.503 119.672 120.200 -0.042 0.000 2.077 11 E HA -0.067 4.285 4.350 0.004 0.000 0.193 11 E C 1.893 178.473 176.600 -0.034 0.000 0.989 11 E CA 2.155 58.534 56.400 -0.035 0.000 0.800 11 E CB 0.009 29.690 29.700 -0.032 0.000 0.746 11 E HN 0.458 nan 8.360 nan 0.000 0.452 12 T N -0.424 114.106 114.554 -0.041 0.000 3.057 12 T HA 0.150 4.502 4.350 0.004 0.000 0.254 12 T C 0.594 175.263 174.700 -0.051 0.000 0.965 12 T CA -0.193 61.882 62.100 -0.041 0.000 0.978 12 T CB 0.879 69.723 68.868 -0.041 0.000 1.169 12 T HN -0.153 nan 8.240 nan 0.000 0.489 13 V N 4.101 123.977 119.914 -0.064 0.000 2.465 13 V HA 0.596 4.718 4.120 0.004 0.000 0.279 13 V C 0.455 176.512 176.094 -0.062 0.000 1.045 13 V CA -0.312 61.943 62.300 -0.075 0.000 0.938 13 V CB 0.972 32.734 31.823 -0.103 0.000 0.986 13 V HN 0.637 nan 8.190 nan 0.000 0.467 14 T N 1.341 115.861 114.554 -0.057 0.000 2.838 14 T HA 0.966 5.318 4.350 0.004 0.000 0.292 14 T C -0.232 174.437 174.700 -0.051 0.000 1.113 14 T CA -0.277 61.794 62.100 -0.048 0.000 1.008 14 T CB 2.243 71.088 68.868 -0.038 0.000 1.259 14 T HN 1.310 nan 8.240 nan 0.000 0.520 15 G N -0.551 108.222 108.800 -0.044 0.000 2.328 15 G HA2 0.520 4.482 3.960 0.004 0.000 0.295 15 G HA3 0.520 4.482 3.960 0.004 0.000 0.295 15 G C -1.568 173.306 174.900 -0.043 0.000 1.413 15 G CA -0.679 44.395 45.100 -0.043 0.000 0.817 15 G HN 0.874 nan 8.290 nan 0.000 0.546 16 T N 1.136 115.670 114.554 -0.033 0.000 2.937 16 T HA 0.571 4.923 4.350 0.004 0.000 0.297 16 T C -0.704 173.968 174.700 -0.048 0.000 0.991 16 T CA -0.394 61.662 62.100 -0.073 0.000 0.990 16 T CB 1.081 69.931 68.868 -0.031 0.000 0.991 16 T HN 0.471 nan 8.240 nan 0.000 0.440 17 I N 2.884 123.384 120.570 -0.118 0.000 2.410 17 I HA 0.399 4.571 4.170 0.004 0.000 0.286 17 I C -0.905 175.139 176.117 -0.122 0.000 1.009 17 I CA -0.987 60.314 61.300 0.002 0.000 1.111 17 I CB 1.488 39.572 38.000 0.140 0.000 1.262 17 I HN 0.672 nan 8.210 nan 0.000 0.443 18 W N 6.713 128.045 121.300 0.054 0.000 2.381 18 W HA 0.611 5.272 4.660 0.002 0.000 0.329 18 W C 0.001 176.545 176.519 0.043 0.000 1.157 18 W CA -0.327 57.041 57.345 0.039 0.000 1.240 18 W CB 1.177 30.655 29.460 0.029 0.000 1.199 18 W HN 0.214 nan 8.180 nan 0.000 0.579 19 I N 3.051 123.786 120.570 0.274 0.000 2.436 19 I HA 0.391 4.563 4.170 0.004 0.000 0.289 19 I C -0.236 175.995 176.117 0.190 0.000 1.010 19 I CA -0.830 60.577 61.300 0.179 0.000 1.098 19 I CB 1.621 39.674 38.000 0.089 0.000 1.266 19 I HN 0.329 nan 8.210 nan 0.000 0.434 20 T N 2.478 117.126 114.554 0.156 0.000 2.861 20 T HA 0.619 4.971 4.350 0.004 0.000 0.287 20 T C -0.836 173.938 174.700 0.124 0.000 1.003 20 T CA -0.795 61.384 62.100 0.131 0.000 0.977 20 T CB 2.328 71.252 68.868 0.095 0.000 0.996 20 T HN 0.665 nan 8.240 nan 0.000 0.448 21 Q N 1.459 121.349 119.800 0.151 0.000 2.331 21 Q HA 0.288 4.630 4.340 0.004 0.000 0.249 21 Q C 0.029 176.169 176.000 0.233 0.000 0.913 21 Q CA -0.657 55.263 55.803 0.195 0.000 0.874 21 Q CB 1.671 30.577 28.738 0.279 0.000 1.384 21 Q HN 0.803 nan 8.270 nan 0.000 0.427 22 K N 0.605 121.081 120.400 0.126 0.000 2.148 22 K HA -0.003 4.319 4.320 0.004 0.000 0.204 22 K C 0.581 177.204 176.600 0.039 0.000 1.050 22 K CA 1.354 57.692 56.287 0.085 0.000 0.942 22 K CB 0.193 32.713 32.500 0.034 0.000 0.724 22 K HN 0.619 nan 8.250 nan 0.000 0.446 23 S N -1.186 114.445 115.700 -0.114 0.000 2.636 23 S HA 0.052 4.524 4.470 0.004 0.000 0.268 23 S C 0.518 174.624 174.600 -0.823 0.000 1.159 23 S CA -0.808 57.099 58.200 -0.489 0.000 0.815 23 S CB 1.347 64.395 63.200 -0.254 0.000 1.130 23 S HN 0.273 nan 8.310 nan 0.000 0.471 24 E N 1.064 120.615 120.200 -1.081 0.000 2.209 24 E HA -0.182 4.170 4.350 0.004 0.000 0.196 24 E C 0.718 177.183 176.600 -0.225 0.000 0.993 24 E CA 1.351 57.364 56.400 -0.646 0.000 0.819 24 E CB -0.564 28.929 29.700 -0.346 0.000 0.745 24 E HN 0.555 nan 8.360 nan 0.000 0.477 25 N N 0.921 119.507 118.700 -0.190 0.000 2.336 25 N HA 0.040 4.783 4.740 0.004 0.000 0.189 25 N C -0.634 174.846 175.510 -0.051 0.000 1.113 25 N CA 0.320 53.320 53.050 -0.083 0.000 0.858 25 N CB 0.258 38.703 38.487 -0.069 0.000 0.970 25 N HN 0.206 nan 8.380 nan 0.000 0.471 26 D N 0.438 120.800 120.400 -0.063 0.000 2.294 26 D HA 0.103 4.746 4.640 0.004 0.000 0.250 26 D C 0.220 176.535 176.300 0.025 0.000 1.058 26 D CA -0.340 53.651 54.000 -0.015 0.000 0.950 26 D CB 1.035 41.827 40.800 -0.013 0.000 1.158 26 D HN -0.110 nan 8.370 nan 0.000 0.453 27 Q N 1.007 120.827 119.800 0.034 0.000 2.296 27 Q HA 0.465 4.807 4.340 0.004 0.000 0.262 27 Q C -1.020 175.019 176.000 0.066 0.000 0.981 27 Q CA -0.502 55.331 55.803 0.049 0.000 0.905 27 Q CB 0.808 29.569 28.738 0.038 0.000 1.186 27 Q HN 0.459 nan 8.270 nan 0.000 0.399 28 A N 3.587 126.456 122.820 0.082 0.000 2.386 28 A HA 0.540 4.863 4.320 0.004 0.000 0.248 28 A C -0.769 176.861 177.584 0.077 0.000 1.082 28 A CA -0.556 51.536 52.037 0.093 0.000 0.789 28 A CB 0.770 19.831 19.000 0.101 0.000 1.025 28 A HN 0.622 nan 8.150 nan 0.000 0.490 29 V N 2.677 122.642 119.914 0.084 0.000 2.448 29 V HA 0.365 4.488 4.120 0.004 0.000 0.295 29 V C -0.303 175.854 176.094 0.105 0.000 1.025 29 V CA -0.153 62.196 62.300 0.081 0.000 0.859 29 V CB 1.341 33.206 31.823 0.069 0.000 0.988 29 V HN 0.684 nan 8.190 nan 0.000 0.431 30 I N 4.384 125.019 120.570 0.109 0.000 2.339 30 I HA 0.581 4.753 4.170 0.004 0.000 0.290 30 I C -0.168 176.044 176.117 0.159 0.000 0.994 30 I CA -0.141 61.245 61.300 0.143 0.000 1.191 30 I CB 1.472 39.552 38.000 0.134 0.000 1.343 30 I HN 0.693 nan 8.210 nan 0.000 0.458 31 E N 4.555 124.871 120.200 0.193 0.000 2.321 31 E HA 0.745 5.097 4.350 0.004 0.000 0.278 31 E C -0.808 175.925 176.600 0.223 0.000 0.902 31 E CA -0.547 55.955 56.400 0.170 0.000 0.758 31 E CB 2.491 32.268 29.700 0.127 0.000 1.213 31 E HN 0.787 nan 8.360 nan 0.000 0.426 32 G N 2.638 111.533 108.800 0.158 0.000 2.360 32 G HA2 0.239 4.202 3.960 0.004 0.000 0.276 32 G HA3 0.239 4.202 3.960 0.004 0.000 0.276 32 G C -1.493 173.448 174.900 0.067 0.000 1.256 32 G CA -0.721 44.476 45.100 0.161 0.000 0.890 32 G HN 0.460 nan 8.290 nan 0.000 0.486 33 E N -0.685 119.538 120.200 0.038 0.000 2.314 33 E HA 0.594 4.947 4.350 0.004 0.000 0.272 33 E C -1.175 175.396 176.600 -0.049 0.000 0.884 33 E CA -0.643 55.753 56.400 -0.007 0.000 0.753 33 E CB 2.875 32.585 29.700 0.017 0.000 1.213 33 E HN 0.418 nan 8.360 nan 0.000 0.432 34 I N 2.274 122.794 120.570 -0.085 0.000 2.465 34 I HA 0.387 4.560 4.170 0.004 0.000 0.291 34 I C -0.366 175.708 176.117 -0.073 0.000 1.014 34 I CA -0.765 60.472 61.300 -0.104 0.000 1.093 34 I CB 1.606 39.495 38.000 -0.185 0.000 1.267 34 I HN 0.222 nan 8.210 nan 0.000 0.431 35 K N 3.034 123.398 120.400 -0.061 0.000 2.281 35 K HA 0.660 4.982 4.320 0.004 0.000 0.242 35 K C 0.597 177.164 176.600 -0.056 0.000 0.971 35 K CA -0.546 55.713 56.287 -0.046 0.000 0.834 35 K CB 1.940 34.422 32.500 -0.031 0.000 1.181 35 K HN 0.864 nan 8.250 nan 0.000 0.435 36 G N 0.738 109.511 108.800 -0.045 0.000 2.159 36 G HA2 -0.249 3.713 3.960 0.004 0.000 0.256 36 G HA3 -0.249 3.713 3.960 0.004 0.000 0.256 36 G C 0.027 174.885 174.900 -0.069 0.000 0.977 36 G CA -0.132 44.939 45.100 -0.049 0.000 0.652 36 G HN 0.377 nan 8.290 nan 0.000 0.531 37 L N 1.941 123.114 121.223 -0.083 0.000 2.456 37 L HA 0.398 4.740 4.340 0.004 0.000 0.272 37 L C 1.670 178.522 176.870 -0.030 0.000 1.189 37 L CA 0.270 55.033 54.840 -0.129 0.000 0.846 37 L CB 0.458 42.456 42.059 -0.101 0.000 1.111 37 L HN 0.411 nan 8.230 nan 0.000 0.475 38 T N 0.675 115.225 114.554 -0.007 0.000 2.898 38 T HA 0.301 4.653 4.350 0.004 0.000 0.301 38 T C -2.432 172.405 174.700 0.228 0.000 1.049 38 T CA -1.680 60.481 62.100 0.102 0.000 1.095 38 T CB 0.826 69.762 68.868 0.115 0.000 0.976 38 T HN 0.276 nan 8.240 nan 0.000 0.539 39 P HA 0.485 nan 4.420 nan 0.000 0.269 39 P C 0.701 178.041 177.300 0.067 0.000 1.209 39 P CA 0.898 64.057 63.100 0.098 0.000 0.776 39 P CB 0.278 32.006 31.700 0.047 0.000 0.876 40 G N 0.858 109.660 108.800 0.004 0.000 2.422 40 G HA2 -0.081 3.882 3.960 0.004 0.000 0.607 40 G HA3 -0.081 3.882 3.960 0.004 0.000 0.607 40 G C -1.504 173.237 174.900 -0.265 0.000 1.270 40 G CA -0.982 44.046 45.100 -0.120 0.000 0.992 40 G HN 0.494 nan 8.290 nan 0.000 0.499 41 L N 1.485 122.525 121.223 -0.305 0.000 2.326 41 L HA 0.586 4.928 4.340 0.004 0.000 0.278 41 L C 0.275 176.859 176.870 -0.477 0.000 1.092 41 L CA -0.726 53.960 54.840 -0.257 0.000 0.810 41 L CB 1.089 43.079 42.059 -0.115 0.000 1.153 41 L HN 0.580 nan 8.230 nan 0.000 0.439 42 H N 1.448 120.547 119.070 0.048 0.000 2.768 42 H HA 0.322 4.880 4.556 0.003 0.000 0.371 42 H C -0.089 175.314 175.328 0.125 0.000 1.151 42 H CA -0.755 55.346 56.048 0.087 0.000 1.165 42 H CB 2.024 31.829 29.762 0.071 0.000 1.722 42 H HN 0.711 nan 8.280 nan 0.000 0.543 43 G N 0.948 109.938 108.800 0.316 0.000 2.483 43 G HA2 0.284 4.246 3.960 0.004 0.000 0.248 43 G HA3 0.284 4.246 3.960 0.004 0.000 0.248 43 G C -1.169 173.979 174.900 0.415 0.000 1.248 43 G CA 0.042 45.313 45.100 0.285 0.000 0.838 43 G HN 0.315 nan 8.290 nan 0.000 0.566 44 F N 2.482 122.426 119.950 -0.009 0.000 2.579 44 F HA 0.481 5.010 4.527 0.002 0.000 0.325 44 F C -0.677 175.019 175.800 -0.172 0.000 1.162 44 F CA -1.198 56.820 58.000 0.030 0.000 0.946 44 F CB 1.384 40.386 39.000 0.002 0.000 1.211 44 F HN 0.457 nan 8.300 nan 0.000 0.447 45 H N 4.369 123.482 119.070 0.072 0.000 2.894 45 H HA 0.469 5.028 4.556 0.005 0.000 0.367 45 H C -1.114 174.242 175.328 0.048 0.000 1.144 45 H CA -0.696 55.388 56.048 0.061 0.000 1.180 45 H CB 2.575 32.582 29.762 0.408 0.000 1.758 45 H HN 0.298 nan 8.280 nan 0.000 0.541 46 V N 4.127 124.105 119.914 0.107 0.000 2.530 46 V HA 0.113 4.235 4.120 0.004 0.000 0.282 46 V C 0.612 176.847 176.094 0.236 0.000 1.048 46 V CA -0.155 62.219 62.300 0.124 0.000 0.997 46 V CB 0.442 32.295 31.823 0.049 0.000 0.987 46 V HN 0.645 nan 8.190 nan 0.000 0.477 47 H N 2.566 121.674 119.070 0.063 0.000 2.651 47 H HA 0.250 4.809 4.556 0.004 0.000 0.353 47 H C 0.573 175.842 175.328 -0.099 0.000 1.178 47 H CA -0.593 55.473 56.048 0.030 0.000 1.224 47 H CB 2.296 32.052 29.762 -0.010 0.000 1.702 47 H HN 0.640 nan 8.280 nan 0.000 0.550 48 Q N 1.161 120.912 119.800 -0.081 0.000 2.084 48 Q HA -0.087 4.255 4.340 0.004 0.000 0.202 48 Q C -0.464 175.216 176.000 -0.533 0.000 0.978 48 Q CA 1.575 57.138 55.803 -0.400 0.000 0.844 48 Q CB 0.315 28.624 28.738 -0.715 0.000 0.898 48 Q HN 0.475 nan 8.270 nan 0.000 0.426 49 Y N -2.434 117.877 120.300 0.020 0.000 2.468 49 Y HA 0.442 4.995 4.550 0.005 0.000 0.342 49 Y C 0.969 176.851 175.900 -0.031 0.000 1.021 49 Y CA -0.811 57.279 58.100 -0.016 0.000 1.079 49 Y CB 1.817 40.276 38.460 -0.002 0.000 1.226 49 Y HN -0.044 nan 8.280 nan 0.000 0.460 50 G N -0.112 108.762 108.800 0.123 0.000 2.777 50 G HA2 -0.133 3.829 3.960 0.004 0.000 0.211 50 G HA3 -0.133 3.829 3.960 0.004 0.000 0.211 50 G C 0.042 174.961 174.900 0.031 0.000 1.149 50 G CA -0.091 45.033 45.100 0.039 0.000 0.785 50 G HN 0.647 nan 8.290 nan 0.000 0.536 51 D N 1.611 122.042 120.400 0.052 0.000 2.661 51 D HA -0.030 4.612 4.640 0.004 0.000 0.244 51 D C 1.169 177.466 176.300 -0.005 0.000 1.196 51 D CA 0.613 54.614 54.000 0.003 0.000 0.881 51 D CB 0.451 41.234 40.800 -0.029 0.000 1.141 51 D HN 0.199 nan 8.370 nan 0.000 0.530 52 S N 0.893 116.580 115.700 -0.020 0.000 2.624 52 S HA 0.039 4.512 4.470 0.004 0.000 0.246 52 S C 1.412 175.994 174.600 -0.030 0.000 1.072 52 S CA 0.074 58.257 58.200 -0.027 0.000 1.045 52 S CB -0.031 63.149 63.200 -0.032 0.000 0.851 52 S HN 0.458 nan 8.310 nan 0.000 0.480 53 T N -1.228 113.307 114.554 -0.030 0.000 3.007 53 T HA 0.034 4.386 4.350 0.004 0.000 0.270 53 T C 0.779 175.462 174.700 -0.029 0.000 1.107 53 T CA 1.004 63.085 62.100 -0.031 0.000 1.118 53 T CB -0.489 68.358 68.868 -0.034 0.000 0.889 53 T HN 0.420 nan 8.240 nan 0.000 0.506 54 N N 0.838 119.521 118.700 -0.029 0.000 2.723 54 N HA 0.402 5.144 4.740 0.004 0.000 0.290 54 N C 0.829 176.318 175.510 -0.034 0.000 1.882 54 N CA 0.484 53.517 53.050 -0.028 0.000 0.851 54 N CB 0.351 38.823 38.487 -0.025 0.000 1.234 54 N HN 0.483 nan 8.380 nan 0.000 0.491 55 G N 0.908 109.685 108.800 -0.037 0.000 2.634 55 G HA2 -0.376 3.587 3.960 0.004 0.000 0.309 55 G HA3 -0.376 3.587 3.960 0.004 0.000 0.309 55 G C 0.951 175.815 174.900 -0.059 0.000 1.265 55 G CA 0.535 45.606 45.100 -0.047 0.000 0.998 55 G HN 0.513 nan 8.290 nan 0.000 0.551 56 c N 0.763 119.315 118.600 -0.080 0.000 2.697 56 c HA 0.382 4.955 4.570 0.004 0.000 0.267 56 c C 2.863 176.885 174.090 -0.113 0.000 1.278 56 c CA 0.598 56.856 56.329 -0.118 0.000 1.708 56 c CB -1.619 40.791 42.510 -0.166 0.000 1.860 56 c HN 0.459 nan 8.230 nan 0.000 0.589 57 I N 2.018 122.547 120.570 -0.069 0.000 2.252 57 I HA -0.143 4.029 4.170 0.004 0.000 0.245 57 I C 2.409 178.519 176.117 -0.011 0.000 1.102 57 I CA 1.821 63.096 61.300 -0.042 0.000 1.385 57 I CB -0.310 37.674 38.000 -0.027 0.000 1.064 57 I HN 0.346 nan 8.210 nan 0.000 0.414 58 S N 1.128 116.822 115.700 -0.009 0.000 2.603 58 S HA 0.098 4.570 4.470 0.004 0.000 0.229 58 S C 1.983 176.629 174.600 0.076 0.000 0.972 58 S CA 0.468 58.680 58.200 0.019 0.000 0.935 58 S CB -0.271 62.923 63.200 -0.009 0.000 0.769 58 S HN 0.385 nan 8.310 nan 0.000 0.536 59 A N 1.621 124.469 122.820 0.046 0.000 2.125 59 A HA 0.445 4.767 4.320 0.004 0.000 0.219 59 A C 1.649 179.352 177.584 0.199 0.000 1.156 59 A CA 0.826 52.916 52.037 0.087 0.000 0.671 59 A CB -1.372 17.588 19.000 -0.066 0.000 0.794 59 A HN 1.438 nan 8.150 nan 0.000 0.459 60 G N -1.443 107.476 108.800 0.198 0.000 2.645 60 G HA2 -0.133 3.829 3.960 0.004 0.000 0.239 60 G HA3 -0.133 3.829 3.960 0.004 0.000 0.239 60 G C -2.873 172.139 174.900 0.187 0.000 1.331 60 G CA -0.253 44.985 45.100 0.229 0.000 0.890 60 G HN 0.425 nan 8.290 nan 0.000 0.572 61 P HA 0.299 nan 4.420 nan 0.000 0.277 61 P C 0.034 177.208 177.300 -0.210 0.000 1.271 61 P CA -0.617 62.465 63.100 -0.031 0.000 0.795 61 P CB 0.210 31.893 31.700 -0.028 0.000 1.101 62 H N -0.144 118.708 119.070 -0.363 0.000 3.064 62 H HA -0.068 4.491 4.556 0.005 0.000 0.329 62 H C -0.124 175.118 175.328 -0.144 0.000 1.020 62 H CA 0.553 56.315 56.048 -0.478 0.000 1.402 62 H CB -0.257 29.299 29.762 -0.343 0.000 1.379 62 H HN 0.314 nan 8.280 nan 0.000 0.594 63 F N 4.182 124.093 119.950 -0.065 0.000 2.462 63 F HA 0.059 4.588 4.527 0.002 0.000 0.360 63 F C 0.328 176.131 175.800 0.005 0.000 1.134 63 F CA -0.625 57.335 58.000 -0.066 0.000 1.148 63 F CB -0.017 38.940 39.000 -0.073 0.000 1.147 63 F HN 0.411 nan 8.300 nan 0.000 0.550 64 N N 8.232 126.661 118.700 -0.452 0.000 2.733 64 N HA 0.322 5.065 4.740 0.004 0.000 0.271 64 N C -2.152 173.053 175.510 -0.508 0.000 1.720 64 N CA -1.853 50.925 53.050 -0.453 0.000 0.803 64 N CB 0.665 38.896 38.487 -0.427 0.000 1.208 64 N HN 0.241 nan 8.380 nan 0.000 0.498 65 P HA -0.021 nan 4.420 nan 0.000 0.223 65 P C 0.587 177.798 177.300 -0.147 0.000 1.151 65 P CA 0.761 63.531 63.100 -0.550 0.000 0.787 65 P CB 0.042 31.278 31.700 -0.773 0.000 0.788 66 F N -0.191 119.637 119.950 -0.203 0.000 2.789 66 F HA 0.369 4.895 4.527 -0.001 0.000 0.300 66 F C 1.785 177.523 175.800 -0.104 0.000 1.132 66 F CA -0.071 57.858 58.000 -0.119 0.000 1.404 66 F CB -1.267 37.679 39.000 -0.091 0.000 1.114 66 F HN 0.042 nan 8.300 nan 0.000 0.584 67 G N 1.377 110.193 108.800 0.026 0.000 2.225 67 G HA2 -0.341 3.622 3.960 0.004 0.000 0.264 67 G HA3 -0.341 3.622 3.960 0.004 0.000 0.264 67 G C 0.432 175.320 174.900 -0.019 0.000 1.060 67 G CA 0.154 45.243 45.100 -0.018 0.000 0.833 67 G HN 0.394 nan 8.290 nan 0.000 0.498 68 K N 0.785 121.167 120.400 -0.030 0.000 2.524 68 K HA 0.325 4.647 4.320 0.004 0.000 0.279 68 K C 1.138 177.705 176.600 -0.056 0.000 0.993 68 K CA 0.958 57.226 56.287 -0.032 0.000 1.030 68 K CB 0.125 32.608 32.500 -0.029 0.000 0.891 68 K HN 0.480 nan 8.250 nan 0.000 0.488 69 T N 0.169 114.707 114.554 -0.027 0.000 2.938 69 T HA 0.111 4.463 4.350 0.004 0.000 0.285 69 T C 1.003 175.713 174.700 0.017 0.000 1.028 69 T CA -0.565 61.533 62.100 -0.004 0.000 1.005 69 T CB 1.242 70.115 68.868 0.007 0.000 1.157 69 T HN 0.781 nan 8.240 nan 0.000 0.550 70 H N 0.615 119.663 119.070 -0.036 0.000 2.357 70 H HA 0.290 4.849 4.556 0.005 0.000 0.301 70 H C 0.972 176.290 175.328 -0.017 0.000 1.082 70 H CA 1.989 58.021 56.048 -0.026 0.000 1.342 70 H CB -0.524 29.224 29.762 -0.022 0.000 1.389 70 H HN 0.910 nan 8.280 nan 0.000 0.511 71 G N -2.439 106.349 108.800 -0.020 0.000 2.949 71 G HA2 0.504 4.466 3.960 0.004 0.000 0.285 71 G HA3 0.504 4.466 3.960 0.004 0.000 0.285 71 G C -0.248 174.639 174.900 -0.022 0.000 1.395 71 G CA -0.418 44.643 45.100 -0.065 0.000 0.901 71 G HN 0.767 nan 8.290 nan 0.000 0.519 72 G N -0.510 108.276 108.800 -0.023 0.000 2.750 72 G HA2 -0.064 3.899 3.960 0.004 0.000 0.228 72 G HA3 -0.064 3.899 3.960 0.004 0.000 0.228 72 G C -1.251 173.636 174.900 -0.021 0.000 1.367 72 G CA 0.191 45.282 45.100 -0.014 0.000 0.871 72 G HN 0.671 nan 8.290 nan 0.000 0.560 73 P HA -0.066 nan 4.420 nan 0.000 0.216 73 P C 1.612 178.899 177.300 -0.021 0.000 1.154 73 P CA 2.086 65.175 63.100 -0.019 0.000 0.865 73 P CB -0.052 31.638 31.700 -0.016 0.000 0.789 74 K N -0.525 119.864 120.400 -0.017 0.000 2.487 74 K HA 0.055 4.378 4.320 0.004 0.000 0.192 74 K C 1.757 178.347 176.600 -0.017 0.000 1.027 74 K CA 0.747 57.025 56.287 -0.015 0.000 1.054 74 K CB -0.243 32.250 32.500 -0.011 0.000 0.824 74 K HN 0.214 nan 8.250 nan 0.000 0.510 75 S N 0.466 116.149 115.700 -0.028 0.000 2.522 75 S HA -0.046 4.427 4.470 0.004 0.000 0.227 75 S C 1.257 175.837 174.600 -0.033 0.000 0.986 75 S CA 0.538 58.712 58.200 -0.043 0.000 0.929 75 S CB 0.005 63.156 63.200 -0.082 0.000 0.769 75 S HN 0.283 nan 8.310 nan 0.000 0.529 76 E N 0.458 120.645 120.200 -0.023 0.000 2.474 76 E HA 0.303 4.655 4.350 0.004 0.000 0.195 76 E C -0.145 176.456 176.600 0.001 0.000 1.039 76 E CA -0.243 56.148 56.400 -0.015 0.000 0.881 76 E CB 0.197 29.885 29.700 -0.020 0.000 0.970 76 E HN 0.601 nan 8.360 nan 0.000 0.486 77 I N 1.849 122.426 120.570 0.011 0.000 2.696 77 I HA 0.044 4.216 4.170 0.004 0.000 0.284 77 I C 0.799 176.965 176.117 0.082 0.000 1.129 77 I CA -0.265 61.060 61.300 0.043 0.000 1.410 77 I CB 0.535 38.565 38.000 0.051 0.000 1.399 77 I HN -0.084 nan 8.210 nan 0.000 0.579 78 R N 5.058 125.638 120.500 0.134 0.000 2.491 78 R HA 0.062 4.405 4.340 0.004 0.000 0.283 78 R C -0.042 176.353 176.300 0.158 0.000 1.072 78 R CA -0.250 55.933 56.100 0.138 0.000 1.048 78 R CB 0.338 30.727 30.300 0.148 0.000 0.983 78 R HN 0.642 nan 8.270 nan 0.000 0.450 79 H N 4.881 123.934 119.070 -0.029 0.000 2.872 79 H HA 0.110 4.669 4.556 0.004 0.000 0.273 79 H C 0.706 175.953 175.328 -0.136 0.000 1.205 79 H CA -0.732 55.257 56.048 -0.099 0.000 1.342 79 H CB 0.882 30.593 29.762 -0.086 0.000 1.469 79 H HN 0.503 nan 8.280 nan 0.000 0.487 80 V N 4.313 124.182 119.914 -0.074 0.000 2.392 80 V HA -0.230 3.893 4.120 0.004 0.000 0.249 80 V C 2.452 178.470 176.094 -0.127 0.000 1.059 80 V CA 2.221 64.409 62.300 -0.187 0.000 1.051 80 V CB -0.527 31.047 31.823 -0.416 0.000 0.658 80 V HN 0.967 nan 8.190 nan 0.000 0.455 81 G N -0.753 108.007 108.800 -0.066 0.000 2.744 81 G HA2 -0.127 3.836 3.960 0.004 0.000 0.211 81 G HA3 -0.127 3.836 3.960 0.004 0.000 0.211 81 G C 0.489 175.233 174.900 -0.260 0.000 1.143 81 G CA 0.218 45.320 45.100 0.004 0.000 0.788 81 G HN 0.509 nan 8.290 nan 0.000 0.534 82 D N 0.822 120.788 120.400 -0.725 0.000 2.359 82 D HA 0.145 4.787 4.640 0.004 0.000 0.250 82 D C 1.092 177.136 176.300 -0.427 0.000 1.264 82 D CA -0.244 53.352 54.000 -0.673 0.000 0.911 82 D CB 0.347 40.684 40.800 -0.773 0.000 1.056 82 D HN 0.091 nan 8.370 nan 0.000 0.499 83 L N 3.465 124.423 121.223 -0.442 0.000 2.728 83 L HA 0.343 4.686 4.340 0.004 0.000 0.235 83 L C 1.523 178.327 176.870 -0.112 0.000 1.197 83 L CA -0.229 54.460 54.840 -0.251 0.000 0.992 83 L CB -0.695 41.147 42.059 -0.362 0.000 1.263 83 L HN 0.629 nan 8.230 nan 0.000 0.484 84 G N 0.996 109.683 108.800 -0.188 0.000 2.562 84 G HA2 -0.258 3.704 3.960 0.004 0.000 0.250 84 G HA3 -0.258 3.704 3.960 0.004 0.000 0.250 84 G C -0.417 174.467 174.900 -0.026 0.000 1.269 84 G CA -0.514 44.535 45.100 -0.086 0.000 0.919 84 G HN 0.327 nan 8.290 nan 0.000 0.574 85 N N -0.320 118.393 118.700 0.023 0.000 2.384 85 N HA 0.661 5.404 4.740 0.004 0.000 0.301 85 N C -0.082 175.463 175.510 0.059 0.000 1.133 85 N CA 0.191 53.275 53.050 0.056 0.000 0.853 85 N CB 1.893 40.395 38.487 0.025 0.000 1.241 85 N HN 1.402 nan 8.380 nan 0.000 0.502 86 V N -1.639 118.312 119.914 0.063 0.000 2.540 86 V HA 0.567 4.689 4.120 0.004 0.000 0.302 86 V C -0.090 176.026 176.094 0.038 0.000 1.035 86 V CA -0.939 61.368 62.300 0.012 0.000 0.873 86 V CB 1.670 33.428 31.823 -0.108 0.000 0.992 86 V HN 0.647 nan 8.190 nan 0.000 0.428 87 E N 4.047 124.256 120.200 0.015 0.000 2.001 87 E HA 0.627 4.979 4.350 0.004 0.000 0.279 87 E C 0.292 176.914 176.600 0.037 0.000 1.045 87 E CA -0.138 56.272 56.400 0.017 0.000 0.833 87 E CB 0.754 30.455 29.700 0.003 0.000 1.077 87 E HN 1.220 nan 8.360 nan 0.000 0.397 88 A N 4.184 127.063 122.820 0.099 0.000 2.491 88 A HA 0.483 4.806 4.320 0.004 0.000 0.261 88 A C 0.792 178.408 177.584 0.053 0.000 1.101 88 A CA 0.240 52.334 52.037 0.096 0.000 0.772 88 A CB 0.318 19.438 19.000 0.200 0.000 1.043 88 A HN 0.756 nan 8.150 nan 0.000 0.501 89 G N 0.599 109.416 108.800 0.029 0.000 2.588 89 G HA2 0.448 4.410 3.960 0.004 0.000 0.278 89 G HA3 0.448 4.410 3.960 0.004 0.000 0.278 89 G C 1.250 176.163 174.900 0.023 0.000 1.307 89 G CA 0.088 45.200 45.100 0.019 0.000 1.016 89 G HN 1.394 nan 8.290 nan 0.000 0.503 90 A N -0.808 122.021 122.820 0.016 0.000 1.986 90 A HA -0.082 4.240 4.320 0.004 0.000 0.220 90 A C 1.670 179.263 177.584 0.016 0.000 1.171 90 A CA 2.218 54.264 52.037 0.015 0.000 0.640 90 A CB -0.249 18.758 19.000 0.010 0.000 0.811 90 A HN 0.434 nan 8.150 nan 0.000 0.451 91 D N -1.865 118.542 120.400 0.012 0.000 2.342 91 D HA 0.353 4.996 4.640 0.004 0.000 0.221 91 D C 1.253 177.558 176.300 0.007 0.000 1.101 91 D CA 0.970 54.975 54.000 0.008 0.000 0.837 91 D CB 0.086 40.889 40.800 0.004 0.000 0.938 91 D HN 0.554 nan 8.370 nan 0.000 0.508 92 G N -0.091 108.718 108.800 0.015 0.000 2.159 92 G HA2 -0.266 3.696 3.960 0.004 0.000 0.256 92 G HA3 -0.266 3.696 3.960 0.004 0.000 0.256 92 G C 0.278 175.175 174.900 -0.004 0.000 0.977 92 G CA 0.247 45.353 45.100 0.010 0.000 0.652 92 G HN 0.292 nan 8.290 nan 0.000 0.531 93 V N 0.688 120.601 119.914 -0.002 0.000 2.427 93 V HA 0.795 4.917 4.120 0.004 0.000 0.286 93 V C 0.537 176.624 176.094 -0.011 0.000 1.034 93 V CA -0.137 62.155 62.300 -0.013 0.000 0.893 93 V CB 1.690 33.508 31.823 -0.009 0.000 0.982 93 V HN 1.175 nan 8.190 nan 0.000 0.452 94 A N 4.980 127.780 122.820 -0.032 0.000 2.291 94 A HA 0.672 4.995 4.320 0.004 0.000 0.311 94 A C -0.266 177.288 177.584 -0.050 0.000 1.224 94 A CA -0.744 51.269 52.037 -0.041 0.000 0.821 94 A CB 0.549 19.507 19.000 -0.071 0.000 1.172 94 A HN 0.810 nan 8.150 nan 0.000 0.494 95 K N 2.458 122.842 120.400 -0.027 0.000 2.234 95 K HA 0.582 4.904 4.320 0.004 0.000 0.277 95 K C -1.117 175.476 176.600 -0.012 0.000 1.038 95 K CA 0.127 56.405 56.287 -0.014 0.000 0.888 95 K CB 1.332 33.832 32.500 0.000 0.000 1.091 95 K HN 0.653 nan 8.250 nan 0.000 0.467 96 I N 2.677 123.244 120.570 -0.005 0.000 2.474 96 I HA 0.334 4.506 4.170 0.004 0.000 0.294 96 I C -0.506 175.645 176.117 0.056 0.000 1.005 96 I CA -0.697 60.611 61.300 0.014 0.000 1.113 96 I CB 1.755 39.744 38.000 -0.018 0.000 1.289 96 I HN 0.439 nan 8.210 nan 0.000 0.436 97 K N 7.425 127.862 120.400 0.062 0.000 2.695 97 K HA 0.543 4.865 4.320 0.004 0.000 0.255 97 K C -2.018 174.624 176.600 0.069 0.000 1.016 97 K CA -0.424 55.904 56.287 0.069 0.000 0.928 97 K CB 1.156 33.685 32.500 0.049 0.000 1.235 97 K HN 0.557 nan 8.250 nan 0.000 0.467 98 L N 4.010 125.285 121.223 0.086 0.000 2.319 98 L HA 0.424 4.766 4.340 0.004 0.000 0.281 98 L C 0.843 177.749 176.870 0.060 0.000 1.005 98 L CA -0.637 54.246 54.840 0.073 0.000 0.828 98 L CB 1.880 43.993 42.059 0.090 0.000 1.227 98 L HN 0.767 nan 8.230 nan 0.000 0.415 99 T N -3.914 110.668 114.554 0.045 0.000 3.040 99 T HA 0.076 4.428 4.350 0.004 0.000 0.266 99 T C 0.446 175.167 174.700 0.035 0.000 1.005 99 T CA -0.029 62.096 62.100 0.041 0.000 0.906 99 T CB -0.056 68.833 68.868 0.035 0.000 1.082 99 T HN 0.612 nan 8.240 nan 0.000 0.531 100 D N 1.240 121.658 120.400 0.030 0.000 2.535 100 D HA 0.116 4.758 4.640 0.004 0.000 0.229 100 D C 0.701 177.013 176.300 0.021 0.000 1.238 100 D CA -0.222 53.793 54.000 0.024 0.000 0.824 100 D CB -0.168 40.642 40.800 0.018 0.000 1.045 100 D HN 0.444 nan 8.370 nan 0.000 0.500 101 T N -2.148 112.420 114.554 0.022 0.000 2.847 101 T HA 0.396 4.749 4.350 0.004 0.000 0.279 101 T C 1.090 175.808 174.700 0.029 0.000 0.984 101 T CA -0.772 61.335 62.100 0.011 0.000 0.988 101 T CB 1.165 70.031 68.868 -0.004 0.000 1.040 101 T HN 0.053 nan 8.240 nan 0.000 0.528 102 L N 1.043 122.281 121.223 0.025 0.000 2.628 102 L HA 0.262 4.604 4.340 0.004 0.000 0.229 102 L C 0.334 177.235 176.870 0.052 0.000 1.137 102 L CA -0.372 54.499 54.840 0.052 0.000 0.909 102 L CB 0.226 42.324 42.059 0.066 0.000 1.137 102 L HN 0.491 nan 8.230 nan 0.000 0.470 103 V N 0.348 120.288 119.914 0.043 0.000 2.673 103 V HA 0.013 4.135 4.120 0.004 0.000 0.303 103 V C 0.590 176.735 176.094 0.085 0.000 1.046 103 V CA 0.761 63.097 62.300 0.061 0.000 1.126 103 V CB 1.093 32.933 31.823 0.029 0.000 0.934 103 V HN 0.234 nan 8.190 nan 0.000 0.487 104 T N 4.681 119.295 114.554 0.100 0.000 2.903 104 T HA 0.561 4.913 4.350 0.004 0.000 0.299 104 T C 0.182 174.927 174.700 0.076 0.000 1.093 104 T CA -0.657 61.525 62.100 0.137 0.000 1.002 104 T CB 1.257 70.237 68.868 0.187 0.000 1.127 104 T HN 0.439 nan 8.240 nan 0.000 0.488 105 L N 2.534 123.789 121.223 0.054 0.000 2.700 105 L HA 0.408 4.750 4.340 0.004 0.000 0.234 105 L C -0.838 175.794 176.870 -0.398 0.000 1.156 105 L CA -0.184 54.535 54.840 -0.201 0.000 0.946 105 L CB -0.074 41.783 42.059 -0.336 0.000 1.216 105 L HN 0.554 nan 8.230 nan 0.000 0.493 106 Y N -0.508 119.814 120.300 0.037 0.000 2.545 106 Y HA 0.699 5.252 4.550 0.005 0.000 0.348 106 Y C 0.893 176.823 175.900 0.050 0.000 1.002 106 Y CA -0.621 57.503 58.100 0.040 0.000 1.039 106 Y CB 1.559 40.044 38.460 0.040 0.000 1.271 106 Y HN 0.076 nan 8.280 nan 0.000 0.467 107 G N 1.765 110.687 108.800 0.204 0.000 2.693 107 G HA2 -0.200 3.763 3.960 0.004 0.000 0.226 107 G HA3 -0.200 3.763 3.960 0.004 0.000 0.226 107 G C -1.952 173.020 174.900 0.120 0.000 1.354 107 G CA -0.437 44.753 45.100 0.149 0.000 0.873 107 G HN 0.532 nan 8.290 nan 0.000 0.562 108 P HA -0.026 nan 4.420 nan 0.000 0.223 108 P C 0.879 178.263 177.300 0.140 0.000 1.151 108 P CA 1.460 64.628 63.100 0.114 0.000 0.787 108 P CB -0.137 31.631 31.700 0.114 0.000 0.788 109 N N -0.893 117.906 118.700 0.164 0.000 2.251 109 N HA 0.023 4.765 4.740 0.004 0.000 0.217 109 N C 0.370 175.991 175.510 0.185 0.000 1.124 109 N CA -0.079 53.105 53.050 0.223 0.000 0.843 109 N CB -0.092 38.501 38.487 0.176 0.000 1.024 109 N HN -0.005 nan 8.380 nan 0.000 0.501 110 T N 0.347 114.956 114.554 0.091 0.000 2.946 110 T HA -0.010 4.343 4.350 0.004 0.000 0.312 110 T C 1.441 176.076 174.700 -0.108 0.000 1.066 110 T CA -0.088 62.015 62.100 0.005 0.000 1.138 110 T CB 0.639 69.490 68.868 -0.028 0.000 1.014 110 T HN 0.122 nan 8.240 nan 0.000 0.544 111 V N 3.614 123.433 119.914 -0.159 0.000 3.649 111 V HA 0.335 4.458 4.120 0.004 0.000 0.275 111 V C 0.879 176.844 176.094 -0.215 0.000 1.281 111 V CA -0.189 61.930 62.300 -0.301 0.000 1.143 111 V CB -0.454 31.206 31.823 -0.271 0.000 0.892 111 V HN 0.610 nan 8.190 nan 0.000 0.441 112 V N 2.812 122.637 119.914 -0.149 0.000 2.617 112 V HA 0.479 4.602 4.120 0.004 0.000 0.304 112 V C 1.744 177.773 176.094 -0.108 0.000 1.040 112 V CA 1.521 63.750 62.300 -0.118 0.000 1.149 112 V CB -0.210 31.551 31.823 -0.103 0.000 0.914 112 V HN 0.916 nan 8.190 nan 0.000 0.487 113 G N 4.249 112.994 108.800 -0.092 0.000 2.199 113 G HA2 -0.231 3.731 3.960 0.004 0.000 0.254 113 G HA3 -0.231 3.731 3.960 0.004 0.000 0.254 113 G C 0.497 175.358 174.900 -0.066 0.000 0.982 113 G CA 0.377 45.438 45.100 -0.065 0.000 0.632 113 G HN 0.621 nan 8.290 nan 0.000 0.529 114 R N 0.053 120.475 120.500 -0.129 0.000 2.542 114 R HA 0.735 5.078 4.340 0.004 0.000 0.227 114 R C -0.012 176.230 176.300 -0.097 0.000 1.257 114 R CA 0.035 56.043 56.100 -0.154 0.000 1.053 114 R CB 0.327 30.413 30.300 -0.356 0.000 1.463 114 R HN 0.187 nan 8.270 nan 0.000 0.550 115 S N 0.054 115.710 115.700 -0.073 0.000 2.568 115 S HA 0.484 4.956 4.470 0.004 0.000 0.293 115 S C -0.713 173.886 174.600 -0.002 0.000 1.089 115 S CA -0.748 57.436 58.200 -0.026 0.000 0.945 115 S CB 1.640 64.839 63.200 -0.001 0.000 1.077 115 S HN 0.275 nan 8.310 nan 0.000 0.485 116 M N 2.767 122.372 119.600 0.008 0.000 2.238 116 M HA 0.530 5.013 4.480 0.004 0.000 0.350 116 M C -1.085 175.281 176.300 0.110 0.000 1.138 116 M CA -0.525 54.807 55.300 0.053 0.000 1.040 116 M CB 1.208 33.865 32.600 0.094 0.000 1.639 116 M HN 0.319 nan 8.290 nan 0.000 0.451 117 V N 3.702 123.732 119.914 0.194 0.000 2.638 117 V HA 0.495 4.618 4.120 0.004 0.000 0.306 117 V C -0.354 175.957 176.094 0.362 0.000 1.052 117 V CA -0.903 61.471 62.300 0.123 0.000 0.885 117 V CB 2.407 34.109 31.823 -0.202 0.000 0.999 117 V HN 0.624 nan 8.190 nan 0.000 0.424 118 V N 4.122 124.166 119.914 0.217 0.000 2.439 118 V HA 0.424 4.546 4.120 0.004 0.000 0.282 118 V C -0.210 175.960 176.094 0.128 0.000 1.039 118 V CA -0.507 61.950 62.300 0.262 0.000 0.913 118 V CB 1.100 32.970 31.823 0.078 0.000 0.983 118 V HN 0.809 nan 8.190 nan 0.000 0.460 119 H N 3.320 122.528 119.070 0.231 0.000 2.504 119 H HA 0.486 5.044 4.556 0.004 0.000 0.322 119 H C 0.270 175.723 175.328 0.210 0.000 1.055 119 H CA -0.475 55.699 56.048 0.209 0.000 1.231 119 H CB 1.809 31.750 29.762 0.299 0.000 1.417 119 H HN 0.789 nan 8.280 nan 0.000 0.472 120 A N 3.267 126.218 122.820 0.219 0.000 2.524 120 A HA 0.423 4.745 4.320 0.004 0.000 0.250 120 A C 1.088 178.896 177.584 0.374 0.000 1.078 120 A CA 0.856 53.049 52.037 0.260 0.000 0.761 120 A CB -0.499 18.569 19.000 0.112 0.000 1.012 120 A HN 1.034 nan 8.150 nan 0.000 0.500 140 G N 1.315 110.120 108.800 0.007 0.000 2.428 140 G HA2 0.419 4.382 3.960 0.004 0.000 0.304 140 G HA3 0.419 4.382 3.960 0.004 0.000 0.304 140 G C -0.260 174.640 174.900 0.001 0.000 1.303 140 G CA -0.659 44.442 45.100 0.001 0.000 0.825 140 G HN 0.454 nan 8.290 nan 0.000 0.484 141 N N -0.031 118.667 118.700 -0.004 0.000 2.515 141 N HA 0.060 4.802 4.740 0.004 0.000 0.185 141 N C 1.848 177.352 175.510 -0.010 0.000 1.109 141 N CA 0.970 54.017 53.050 -0.004 0.000 0.903 141 N CB 0.283 38.766 38.487 -0.006 0.000 0.969 141 N HN 0.627 nan 8.380 nan 0.000 0.450 142 A N -0.080 122.728 122.820 -0.019 0.000 2.251 142 A HA 0.481 4.803 4.320 0.004 0.000 0.209 142 A C 1.448 179.016 177.584 -0.027 0.000 1.187 142 A CA 0.583 52.598 52.037 -0.037 0.000 0.823 142 A CB -0.489 18.476 19.000 -0.059 0.000 0.846 142 A HN 0.297 nan 8.150 nan 0.000 0.486 143 G N -0.329 108.473 108.800 0.003 0.000 2.583 143 G HA2 -0.085 3.877 3.960 0.004 0.000 0.292 143 G HA3 -0.085 3.877 3.960 0.004 0.000 0.292 143 G C 1.177 176.097 174.900 0.034 0.000 1.203 143 G CA 0.691 45.811 45.100 0.033 0.000 0.987 143 G HN 1.526 nan 8.290 nan 0.000 0.554 144 A N 0.319 123.184 122.820 0.075 0.000 2.307 144 A HA 0.477 4.799 4.320 0.004 0.000 0.218 144 A C 1.286 178.854 177.584 -0.026 0.000 1.228 144 A CA 0.736 52.822 52.037 0.082 0.000 0.857 144 A CB -0.062 19.053 19.000 0.193 0.000 0.897 144 A HN 0.566 nan 8.150 nan 0.000 0.495 145 R N -0.023 120.383 120.500 -0.155 0.000 2.404 145 R HA 0.325 4.667 4.340 0.004 0.000 0.315 145 R C 0.924 177.118 176.300 -0.176 0.000 1.032 145 R CA 0.379 56.283 56.100 -0.327 0.000 0.992 145 R CB 0.621 30.702 30.300 -0.366 0.000 0.959 145 R HN 0.306 nan 8.270 nan 0.000 0.428 146 A N 2.430 125.159 122.820 -0.151 0.000 2.085 146 A HA 0.436 4.758 4.320 0.004 0.000 0.208 146 A C 0.447 177.975 177.584 -0.094 0.000 1.191 146 A CA 0.821 52.798 52.037 -0.100 0.000 0.799 146 A CB 0.583 19.527 19.000 -0.093 0.000 0.877 146 A HN 0.691 nan 8.150 nan 0.000 0.473 147 A N -1.406 121.355 122.820 -0.098 0.000 2.605 147 A HA 0.590 4.912 4.320 0.004 0.000 0.294 147 A C -0.735 176.808 177.584 -0.068 0.000 1.062 147 A CA -0.035 51.957 52.037 -0.074 0.000 0.682 147 A CB 0.418 19.383 19.000 -0.058 0.000 1.278 147 A HN 1.462 nan 8.150 nan 0.000 0.410 148 c N -0.726 117.838 118.600 -0.059 0.000 3.285 148 c HA 1.036 5.608 4.570 0.004 0.000 0.325 148 c C 0.041 174.108 174.090 -0.038 0.000 1.304 148 c CA -0.096 56.202 56.329 -0.052 0.000 1.319 148 c CB 1.203 43.654 42.510 -0.100 0.000 1.640 148 c HN 2.345 nan 8.230 nan 0.000 0.477 149 G N 0.415 109.199 108.800 -0.028 0.000 2.733 149 G HA2 0.628 4.590 3.960 0.004 0.000 0.297 149 G HA3 0.628 4.590 3.960 0.004 0.000 0.297 149 G C -1.330 173.543 174.900 -0.044 0.000 1.422 149 G CA -0.551 44.525 45.100 -0.040 0.000 0.942 149 G HN 1.216 nan 8.290 nan 0.000 0.510 150 V N 1.856 121.737 119.914 -0.054 0.000 2.637 150 V HA 0.187 4.310 4.120 0.004 0.000 0.296 150 V C 0.697 176.743 176.094 -0.080 0.000 1.046 150 V CA -0.157 62.109 62.300 -0.058 0.000 1.066 150 V CB 1.150 32.942 31.823 -0.052 0.000 0.968 150 V HN 0.548 nan 8.190 nan 0.000 0.483 151 I N 4.717 125.236 120.570 -0.085 0.000 2.406 151 I HA 0.356 4.528 4.170 0.004 0.000 0.293 151 I C 0.724 176.781 176.117 -0.100 0.000 1.101 151 I CA 0.476 61.715 61.300 -0.102 0.000 1.334 151 I CB 0.376 38.311 38.000 -0.108 0.000 1.421 151 I HN 0.740 nan 8.210 nan 0.000 0.513 152 A N 7.487 130.239 122.820 -0.114 0.000 2.312 152 A HA 0.687 5.009 4.320 0.004 0.000 0.328 152 A C -0.188 177.346 177.584 -0.084 0.000 1.158 152 A CA -0.675 51.304 52.037 -0.096 0.000 0.821 152 A CB 0.769 19.707 19.000 -0.104 0.000 1.170 152 A HN 0.647 nan 8.150 nan 0.000 0.490 153 L N 1.240 122.428 121.223 -0.058 0.000 2.453 153 L HA 0.373 4.716 4.340 0.004 0.000 0.272 153 L C 0.751 177.616 176.870 -0.009 0.000 1.182 153 L CA 0.068 54.888 54.840 -0.034 0.000 0.858 153 L CB 0.737 42.779 42.059 -0.028 0.000 1.120 153 L HN 0.850 nan 8.230 nan 0.000 0.474 154 A N 2.774 125.619 122.820 0.041 0.000 2.435 154 A HA 0.833 5.155 4.320 0.004 0.000 0.296 154 A C -0.368 177.286 177.584 0.116 0.000 1.147 154 A CA -0.496 51.609 52.037 0.113 0.000 0.775 154 A CB 1.302 20.461 19.000 0.264 0.000 1.340 154 A HN 0.747 nan 8.150 nan 0.000 0.427 155 A N 1.233 124.127 122.820 0.124 0.000 2.511 155 A HA 0.544 4.867 4.320 0.004 0.000 0.242 155 A C -2.425 175.208 177.584 0.081 0.000 1.069 155 A CA -0.729 51.358 52.037 0.083 0.000 0.763 155 A CB -0.796 18.246 19.000 0.070 0.000 1.001 155 A HN 0.483 nan 8.150 nan 0.000 0.498 156 P HA 0.179 nan 4.420 nan 0.000 0.272 156 P C -0.320 176.999 177.300 0.031 0.000 1.223 156 P CA -0.097 63.033 63.100 0.051 0.000 0.784 156 P CB 0.564 32.291 31.700 0.045 0.000 0.923 157 Q N 0.000 119.814 119.800 0.023 0.000 2.315 157 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 157 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 157 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481