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 2cdg_1_A DATA FIRST_RESID 10 DATA SEQUENCE QALSIQEGEN ATMNcSYKTS INNLQWYRQN SGRGLVHLIL IRSNEREKHS DATA SEQUENCE GRLRVTLDTS KKSSSLLITA SRAADTASYF cAPFDRGSTL GRLYFGRGTQ DATA SEQUENCE LTVWPDIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS QSKDSDVYIT DATA SEQUENCE DKCVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNN 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.026 176.000 0.043 0.000 1.003 10 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 10 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 11 A N 1.531 124.380 122.820 0.049 0.000 2.492 11 A HA 0.485 4.805 4.320 -0.000 0.000 0.236 11 A C -0.348 177.274 177.584 0.064 0.000 1.078 11 A CA 0.293 52.366 52.037 0.060 0.000 0.773 11 A CB 0.484 19.527 19.000 0.072 0.000 1.023 11 A HN 0.403 nan 8.150 nan 0.000 0.504 12 L N 1.303 122.569 121.223 0.071 0.000 2.504 12 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 12 L C -0.129 176.795 176.870 0.090 0.000 0.975 12 L CA 0.260 55.138 54.840 0.064 0.000 0.864 12 L CB 1.734 43.810 42.059 0.028 0.000 1.212 12 L HN 0.668 nan 8.230 nan 0.000 0.416 13 S N 6.061 121.846 115.700 0.142 0.000 2.429 13 S HA 0.852 5.322 4.470 -0.000 0.000 0.302 13 S C -0.356 174.367 174.600 0.205 0.000 1.115 13 S CA -0.523 57.825 58.200 0.247 0.000 1.095 13 S CB 0.272 63.710 63.200 0.396 0.000 0.987 13 S HN 0.567 nan 8.310 nan 0.000 0.474 14 I N 1.295 121.979 120.570 0.190 0.000 3.145 14 I HA 0.621 4.791 4.170 -0.000 0.000 0.313 14 I C -0.847 175.385 176.117 0.191 0.000 1.122 14 I CA -1.190 60.197 61.300 0.145 0.000 0.987 14 I CB 1.665 39.696 38.000 0.052 0.000 1.236 14 I HN 0.305 nan 8.210 nan 0.000 0.453 15 Q N 2.698 122.579 119.800 0.135 0.000 2.288 15 Q HA 0.196 4.536 4.340 -0.000 0.000 0.254 15 Q C -0.499 175.539 176.000 0.062 0.000 0.932 15 Q CA -0.185 55.691 55.803 0.122 0.000 0.902 15 Q CB 1.445 30.233 28.738 0.082 0.000 1.203 15 Q HN 0.801 nan 8.270 nan 0.000 0.415 16 E N 0.141 120.373 120.200 0.054 0.000 2.414 16 E HA 0.218 4.567 4.350 -0.000 0.000 0.263 16 E C 0.516 177.120 176.600 0.005 0.000 1.000 16 E CA 0.528 56.936 56.400 0.014 0.000 0.914 16 E CB 0.209 29.911 29.700 0.004 0.000 0.948 16 E HN 0.779 nan 8.360 nan 0.000 0.444 17 G N 2.721 111.516 108.800 -0.009 0.000 2.217 17 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 17 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 17 G C 0.101 174.991 174.900 -0.016 0.000 0.990 17 G CA 0.289 45.381 45.100 -0.013 0.000 0.627 17 G HN 0.629 nan 8.290 nan 0.000 0.522 18 E N 0.455 120.648 120.200 -0.011 0.000 2.351 18 E HA 0.461 4.811 4.350 -0.000 0.000 0.255 18 E C -0.086 176.494 176.600 -0.033 0.000 1.188 18 E CA -0.687 55.704 56.400 -0.015 0.000 0.940 18 E CB 0.356 30.056 29.700 0.000 0.000 1.094 18 E HN 0.265 nan 8.360 nan 0.000 0.474 19 N N -0.488 118.188 118.700 -0.041 0.000 2.477 19 N HA 0.564 5.304 4.740 -0.000 0.000 0.284 19 N C -1.316 174.148 175.510 -0.076 0.000 1.182 19 N CA -0.529 52.483 53.050 -0.063 0.000 0.949 19 N CB 1.785 40.234 38.487 -0.062 0.000 1.204 19 N HN 0.457 nan 8.380 nan 0.000 0.526 20 A N 0.076 122.827 122.820 -0.115 0.000 2.402 20 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 20 A C -0.980 176.493 177.584 -0.184 0.000 1.051 20 A CA -0.642 51.308 52.037 -0.144 0.000 0.716 20 A CB 0.568 19.457 19.000 -0.184 0.000 1.223 20 A HN 0.460 nan 8.150 nan 0.000 0.425 21 T N 3.066 117.533 114.554 -0.146 0.000 2.801 21 T HA 0.462 4.812 4.350 -0.000 0.000 0.306 21 T C -0.232 174.381 174.700 -0.145 0.000 1.020 21 T CA -0.000 62.011 62.100 -0.148 0.000 0.948 21 T CB 0.179 68.996 68.868 -0.084 0.000 0.962 21 T HN 0.540 nan 8.240 nan 0.000 0.465 22 M N 4.362 123.816 119.600 -0.244 0.000 2.144 22 M HA 0.362 4.842 4.480 -0.000 0.000 0.356 22 M C 0.173 176.470 176.300 -0.004 0.000 1.217 22 M CA -0.243 54.956 55.300 -0.168 0.000 1.087 22 M CB 0.648 33.031 32.600 -0.361 0.000 1.609 22 M HN 0.383 nan 8.290 nan 0.000 0.467 23 N N 1.726 120.532 118.700 0.177 0.000 2.459 23 N HA 0.729 5.469 4.740 -0.000 0.000 0.288 23 N C -1.432 174.311 175.510 0.388 0.000 1.186 23 N CA -0.490 52.721 53.050 0.269 0.000 0.917 23 N CB 2.067 40.641 38.487 0.145 0.000 1.219 23 N HN 0.765 nan 8.380 nan 0.000 0.525 24 c N -0.524 118.270 118.600 0.322 0.000 3.181 24 c HA 0.661 5.231 4.570 -0.000 0.000 0.362 24 c C -0.930 173.256 174.090 0.159 0.000 1.125 24 c CA -0.436 56.016 56.329 0.204 0.000 1.265 24 c CB 1.025 43.573 42.510 0.064 0.000 1.632 24 c HN 0.660 nan 8.230 nan 0.000 0.525 25 S N 2.060 117.827 115.700 0.111 0.000 2.536 25 S HA 0.927 5.397 4.470 -0.000 0.000 0.287 25 S C -1.366 173.295 174.600 0.101 0.000 1.101 25 S CA -0.404 57.831 58.200 0.059 0.000 0.950 25 S CB 1.299 64.499 63.200 0.000 0.000 1.056 25 S HN 1.294 nan 8.310 nan 0.000 0.481 26 Y N 1.200 121.493 120.300 -0.012 0.000 2.581 26 Y HA 0.662 5.212 4.550 -0.000 0.000 0.345 26 Y C 0.392 176.270 175.900 -0.036 0.000 1.036 26 Y CA -1.017 57.064 58.100 -0.032 0.000 1.042 26 Y CB 0.845 39.283 38.460 -0.037 0.000 1.289 26 Y HN 0.489 nan 8.280 nan 0.000 0.471 27 K N 0.553 121.000 120.400 0.079 0.000 2.049 27 K HA 0.093 4.413 4.320 -0.000 0.000 0.214 27 K C 0.033 176.664 176.600 0.053 0.000 1.026 27 K CA 0.903 57.188 56.287 -0.005 0.000 0.954 27 K CB -0.392 32.089 32.500 -0.031 0.000 0.838 27 K HN 0.867 nan 8.250 nan 0.000 0.450 28 T N 1.540 116.128 114.554 0.056 0.000 2.834 28 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 28 T C 0.318 175.117 174.700 0.164 0.000 0.966 28 T CA -0.821 61.314 62.100 0.059 0.000 1.141 28 T CB 0.780 69.638 68.868 -0.015 0.000 0.905 28 T HN 0.306 nan 8.240 nan 0.000 0.535 29 S N 3.230 119.032 115.700 0.171 0.000 2.559 29 S HA 0.369 4.839 4.470 -0.000 0.000 0.282 29 S C 0.323 174.995 174.600 0.119 0.000 1.336 29 S CA -0.576 57.767 58.200 0.239 0.000 1.037 29 S CB -0.393 62.902 63.200 0.158 0.000 0.853 29 S HN 0.921 nan 8.310 nan 0.000 0.523 30 I N -1.627 118.992 120.570 0.082 0.000 3.595 30 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 30 I C 0.479 176.619 176.117 0.038 0.000 1.145 30 I CA -1.064 60.239 61.300 0.005 0.000 1.071 30 I CB 1.246 39.169 38.000 -0.128 0.000 1.364 30 I HN 0.778 nan 8.210 nan 0.000 0.486 31 N N -0.080 118.654 118.700 0.057 0.000 2.118 31 N HA 0.175 4.915 4.740 -0.000 0.000 0.226 31 N C -0.685 174.865 175.510 0.067 0.000 1.305 31 N CA -0.148 52.946 53.050 0.073 0.000 0.890 31 N CB 0.804 39.348 38.487 0.096 0.000 1.118 31 N HN 0.746 nan 8.380 nan 0.000 0.511 32 N N 0.874 119.607 118.700 0.055 0.000 3.270 32 N HA 0.164 4.904 4.740 -0.000 0.000 0.227 32 N C -2.235 173.274 175.510 -0.002 0.000 1.071 32 N CA -0.343 52.723 53.050 0.027 0.000 1.073 32 N CB 2.043 40.535 38.487 0.008 0.000 1.633 32 N HN 0.106 nan 8.380 nan 0.000 0.664 33 L N 2.310 123.519 121.223 -0.024 0.000 2.365 33 L HA 0.554 4.894 4.340 -0.000 0.000 0.273 33 L C -0.744 176.136 176.870 0.017 0.000 1.000 33 L CA -0.335 54.470 54.840 -0.058 0.000 0.819 33 L CB 1.722 43.719 42.059 -0.103 0.000 1.284 33 L HN 0.551 nan 8.230 nan 0.000 0.418 34 Q N 2.646 122.452 119.800 0.009 0.000 2.394 34 Q HA 0.413 4.753 4.340 -0.000 0.000 0.273 34 Q C -1.943 174.110 176.000 0.088 0.000 1.089 34 Q CA -0.500 55.383 55.803 0.133 0.000 0.812 34 Q CB 2.617 31.496 28.738 0.235 0.000 1.353 34 Q HN 0.499 nan 8.270 nan 0.000 0.438 35 W N 1.008 122.386 121.300 0.130 0.000 2.573 35 W HA 0.528 5.188 4.660 -0.000 0.000 0.326 35 W C -0.918 175.659 176.519 0.096 0.000 1.049 35 W CA -0.195 57.272 57.345 0.204 0.000 1.220 35 W CB 1.084 30.633 29.460 0.149 0.000 1.373 35 W HN 0.535 nan 8.180 nan 0.000 0.507 36 Y N 1.176 121.799 120.300 0.538 0.000 2.630 36 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 36 Y C 0.099 176.188 175.900 0.314 0.000 1.051 36 Y CA -1.583 56.747 58.100 0.383 0.000 1.121 36 Y CB 1.931 40.601 38.460 0.350 0.000 1.299 36 Y HN 0.339 nan 8.280 nan 0.000 0.498 37 R N 0.853 121.507 120.500 0.256 0.000 2.670 37 R HA 0.561 4.901 4.340 -0.000 0.000 0.289 37 R C -1.460 174.858 176.300 0.030 0.000 0.965 37 R CA -1.073 54.983 56.100 -0.074 0.000 0.899 37 R CB 1.973 32.015 30.300 -0.431 0.000 1.173 37 R HN 0.660 nan 8.270 nan 0.000 0.456 38 Q N 2.319 122.144 119.800 0.043 0.000 2.290 38 Q HA 0.266 4.606 4.340 -0.000 0.000 0.259 38 Q C -1.113 174.877 176.000 -0.016 0.000 0.941 38 Q CA -0.880 54.941 55.803 0.030 0.000 0.912 38 Q CB 1.350 30.162 28.738 0.123 0.000 1.244 38 Q HN 0.572 nan 8.270 nan 0.000 0.441 39 N N 1.796 120.479 118.700 -0.027 0.000 2.422 39 N HA 0.104 4.843 4.740 -0.000 0.000 0.266 39 N C -0.776 174.725 175.510 -0.015 0.000 1.007 39 N CA -0.071 52.962 53.050 -0.028 0.000 0.941 39 N CB 1.579 40.050 38.487 -0.026 0.000 1.115 39 N HN 0.649 nan 8.380 nan 0.000 0.492 40 S N 1.063 116.757 115.700 -0.009 0.000 3.550 40 S HA -0.178 4.292 4.470 -0.000 0.000 0.372 40 S C 1.152 175.756 174.600 0.006 0.000 0.966 40 S CA 0.767 58.967 58.200 -0.000 0.000 1.229 40 S CB -1.684 61.514 63.200 -0.004 0.000 0.917 40 S HN 1.075 nan 8.310 nan 0.000 0.496 41 G N -0.155 108.657 108.800 0.018 0.000 2.361 41 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.294 41 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.294 41 G C 0.459 175.352 174.900 -0.012 0.000 1.004 41 G CA 1.453 46.565 45.100 0.021 0.000 0.870 41 G HN 0.730 nan 8.290 nan 0.000 0.510 42 R N -0.967 119.515 120.500 -0.030 0.000 2.596 42 R HA 0.505 4.845 4.340 -0.000 0.000 0.106 42 R C 1.507 177.759 176.300 -0.081 0.000 1.264 42 R CA -0.127 55.942 56.100 -0.051 0.000 1.064 42 R CB -0.346 29.933 30.300 -0.034 0.000 0.912 42 R HN 0.368 nan 8.270 nan 0.000 0.396 43 G N 1.738 110.500 108.800 -0.063 0.000 2.406 43 G HA2 0.383 4.342 3.960 -0.000 0.000 0.251 43 G HA3 0.383 4.342 3.960 -0.000 0.000 0.251 43 G C -0.830 174.029 174.900 -0.068 0.000 1.271 43 G CA -0.162 44.897 45.100 -0.068 0.000 0.859 43 G HN 0.030 nan 8.290 nan 0.000 0.540 44 L N 1.778 122.944 121.223 -0.095 0.000 2.334 44 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 44 L C 0.114 177.056 176.870 0.121 0.000 1.075 44 L CA -0.359 54.459 54.840 -0.036 0.000 0.804 44 L CB 2.110 44.041 42.059 -0.213 0.000 1.174 44 L HN 0.246 nan 8.230 nan 0.000 0.438 45 V N 1.794 121.840 119.914 0.219 0.000 2.588 45 V HA 0.269 4.388 4.120 -0.000 0.000 0.304 45 V C -0.191 176.056 176.094 0.254 0.000 1.042 45 V CA -0.833 61.602 62.300 0.225 0.000 0.877 45 V CB 1.570 33.449 31.823 0.094 0.000 0.996 45 V HN 0.686 nan 8.190 nan 0.000 0.425 46 H N 4.117 123.203 119.070 0.026 0.000 2.848 46 H HA 0.274 4.830 4.556 -0.000 0.000 0.341 46 H C -0.177 175.016 175.328 -0.225 0.000 1.060 46 H CA 0.246 56.027 56.048 -0.445 0.000 1.444 46 H CB 1.171 30.746 29.762 -0.313 0.000 1.446 46 H HN 0.582 nan 8.280 nan 0.000 0.583 47 L N 4.963 125.723 121.223 -0.772 0.000 2.488 47 L HA 0.321 4.661 4.340 -0.000 0.000 0.186 47 L C 0.485 177.060 176.870 -0.492 0.000 1.124 47 L CA 0.296 54.888 54.840 -0.413 0.000 0.838 47 L CB 0.608 42.614 42.059 -0.088 0.000 1.107 47 L HN 0.523 nan 8.230 nan 0.000 0.494 48 I N -0.818 119.453 120.570 -0.498 0.000 3.093 48 I HA 0.403 4.573 4.170 -0.000 0.000 0.308 48 I C -2.084 174.013 176.117 -0.034 0.000 1.303 48 I CA -0.693 60.471 61.300 -0.227 0.000 0.975 48 I CB 3.197 41.165 38.000 -0.053 0.000 1.286 48 I HN -0.098 nan 8.210 nan 0.000 0.459 49 L N 6.689 127.951 121.223 0.065 0.000 2.464 49 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 49 L C -1.956 174.956 176.870 0.071 0.000 0.965 49 L CA -0.398 54.516 54.840 0.123 0.000 0.833 49 L CB 1.850 43.996 42.059 0.144 0.000 1.296 49 L HN 0.609 nan 8.230 nan 0.000 0.405 50 I N 4.534 125.147 120.570 0.071 0.000 2.478 50 I HA 0.469 4.639 4.170 -0.000 0.000 0.287 50 I C -0.335 175.803 176.117 0.034 0.000 1.042 50 I CA -0.523 60.810 61.300 0.055 0.000 1.067 50 I CB 1.218 39.272 38.000 0.090 0.000 1.233 50 I HN 0.728 nan 8.210 nan 0.000 0.431 51 R N 3.620 124.132 120.500 0.019 0.000 2.726 51 R HA 0.164 4.504 4.340 -0.000 0.000 0.272 51 R C 1.374 177.692 176.300 0.029 0.000 1.097 51 R CA 0.372 56.481 56.100 0.015 0.000 1.198 51 R CB 0.444 30.748 30.300 0.007 0.000 1.114 51 R HN 0.785 nan 8.270 nan 0.000 0.550 52 S N 0.345 116.065 115.700 0.032 0.000 2.453 52 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 52 S C 0.923 175.549 174.600 0.042 0.000 1.005 52 S CA 0.806 59.032 58.200 0.044 0.000 0.949 52 S CB -0.242 62.986 63.200 0.047 0.000 0.774 52 S HN 0.749 nan 8.310 nan 0.000 0.510 53 N N 1.479 120.197 118.700 0.031 0.000 2.671 53 N HA 0.273 5.013 4.740 -0.000 0.000 0.303 53 N C -0.847 174.675 175.510 0.020 0.000 1.351 53 N CA -0.307 52.758 53.050 0.026 0.000 0.991 53 N CB -0.042 38.457 38.487 0.020 0.000 1.307 53 N HN 0.501 nan 8.380 nan 0.000 0.512 54 E N -0.043 120.172 120.200 0.026 0.000 2.331 54 E HA 0.293 4.643 4.350 -0.000 0.000 0.275 54 E C -0.106 176.513 176.600 0.031 0.000 0.895 54 E CA -0.679 55.733 56.400 0.019 0.000 0.753 54 E CB 1.752 31.459 29.700 0.012 0.000 1.216 54 E HN 0.193 nan 8.360 nan 0.000 0.434 55 R N 0.954 121.468 120.500 0.023 0.000 2.123 55 R HA 0.286 4.626 4.340 -0.000 0.000 0.209 55 R C 0.292 176.612 176.300 0.034 0.000 1.078 55 R CA 0.503 56.623 56.100 0.034 0.000 1.028 55 R CB 0.283 30.600 30.300 0.029 0.000 0.939 55 R HN 0.322 nan 8.270 nan 0.000 0.463 56 E N -0.251 119.953 120.200 0.006 0.000 2.383 56 E HA 0.486 4.836 4.350 -0.000 0.000 0.275 56 E C -1.198 175.347 176.600 -0.092 0.000 0.918 56 E CA -0.984 55.412 56.400 -0.007 0.000 0.764 56 E CB 2.211 31.922 29.700 0.019 0.000 1.252 56 E HN -0.155 nan 8.360 nan 0.000 0.449 57 K N 1.220 121.561 120.400 -0.098 0.000 2.527 57 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 57 K C -1.622 174.916 176.600 -0.103 0.000 0.937 57 K CA -0.642 55.534 56.287 -0.185 0.000 0.826 57 K CB 1.825 34.289 32.500 -0.062 0.000 1.359 57 K HN 0.627 nan 8.250 nan 0.000 0.434 58 H N -0.905 118.156 119.070 -0.015 0.000 2.679 58 H HA 0.461 5.017 4.556 -0.000 0.000 0.367 58 H C -0.419 174.892 175.328 -0.028 0.000 1.162 58 H CA -0.919 55.113 56.048 -0.027 0.000 1.181 58 H CB 2.196 31.943 29.762 -0.025 0.000 1.693 58 H HN 0.408 nan 8.280 nan 0.000 0.538 59 S N 2.118 117.876 115.700 0.097 0.000 2.440 59 S HA 0.433 4.903 4.470 -0.000 0.000 0.142 59 S C 0.756 175.365 174.600 0.015 0.000 1.578 59 S CA 0.231 58.450 58.200 0.031 0.000 1.260 59 S CB -0.560 62.635 63.200 -0.008 0.000 1.407 59 S HN 1.246 nan 8.310 nan 0.000 0.392 60 G N 4.612 113.426 108.800 0.023 0.000 2.601 60 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.306 60 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.306 60 G C 0.747 175.628 174.900 -0.031 0.000 1.172 60 G CA 0.474 45.571 45.100 -0.006 0.000 0.966 60 G HN 0.652 nan 8.290 nan 0.000 0.542 61 R N -0.155 120.322 120.500 -0.039 0.000 2.299 61 R HA 0.211 4.550 4.340 -0.000 0.000 0.197 61 R C 0.208 176.464 176.300 -0.073 0.000 0.971 61 R CA 0.123 56.187 56.100 -0.060 0.000 1.030 61 R CB -0.116 30.153 30.300 -0.052 0.000 0.932 61 R HN 0.238 nan 8.270 nan 0.000 0.477 62 L N 1.338 122.527 121.223 -0.055 0.000 2.265 62 L HA 0.277 4.617 4.340 -0.000 0.000 0.288 62 L C 0.078 176.927 176.870 -0.035 0.000 1.058 62 L CA 0.024 54.821 54.840 -0.072 0.000 0.809 62 L CB 1.108 43.130 42.059 -0.061 0.000 1.179 62 L HN -0.100 nan 8.230 nan 0.000 0.429 63 R N 2.995 123.455 120.500 -0.066 0.000 2.435 63 R HA 0.643 4.983 4.340 -0.000 0.000 0.308 63 R C -1.724 174.555 176.300 -0.035 0.000 0.975 63 R CA -0.419 55.687 56.100 0.011 0.000 0.867 63 R CB 1.823 32.112 30.300 -0.018 0.000 1.171 63 R HN 0.429 nan 8.270 nan 0.000 0.470 64 V N 4.079 124.003 119.914 0.017 0.000 2.459 64 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 64 V C -0.547 175.591 176.094 0.072 0.000 1.029 64 V CA -0.162 62.149 62.300 0.018 0.000 0.874 64 V CB 2.025 33.892 31.823 0.073 0.000 0.985 64 V HN 0.878 nan 8.190 nan 0.000 0.438 65 T N 6.353 120.963 114.554 0.093 0.000 2.912 65 T HA 0.761 5.111 4.350 -0.000 0.000 0.288 65 T C -1.242 173.552 174.700 0.157 0.000 1.030 65 T CA -0.582 61.581 62.100 0.105 0.000 1.020 65 T CB 1.430 70.345 68.868 0.078 0.000 1.056 65 T HN 0.959 nan 8.240 nan 0.000 0.480 66 L N 3.263 124.567 121.223 0.135 0.000 2.513 66 L HA 0.736 5.076 4.340 -0.000 0.000 0.261 66 L C -2.080 174.867 176.870 0.127 0.000 0.945 66 L CA -0.398 54.538 54.840 0.160 0.000 0.848 66 L CB 2.352 44.506 42.059 0.157 0.000 1.334 66 L HN 0.852 nan 8.230 nan 0.000 0.407 67 D N 1.308 121.790 120.400 0.136 0.000 2.787 67 D HA 0.324 4.964 4.640 -0.000 0.000 0.246 67 D C -0.219 176.149 176.300 0.114 0.000 1.150 67 D CA -0.416 53.645 54.000 0.100 0.000 0.864 67 D CB 1.736 42.574 40.800 0.064 0.000 1.481 67 D HN 0.544 nan 8.370 nan 0.000 0.509 68 T N 0.309 114.928 114.554 0.107 0.000 3.148 68 T HA -0.037 4.313 4.350 -0.000 0.000 0.253 68 T C 1.453 176.178 174.700 0.041 0.000 1.134 68 T CA 0.483 62.648 62.100 0.110 0.000 1.051 68 T CB 0.103 69.040 68.868 0.116 0.000 0.959 68 T HN 0.437 nan 8.240 nan 0.000 0.525 69 S N 1.080 116.796 115.700 0.026 0.000 2.406 69 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 69 S C 1.755 176.341 174.600 -0.022 0.000 1.030 69 S CA 0.668 58.871 58.200 0.006 0.000 0.958 69 S CB 0.056 63.264 63.200 0.013 0.000 0.811 69 S HN 0.434 nan 8.310 nan 0.000 0.489 70 K N -0.070 120.308 120.400 -0.036 0.000 2.402 70 K HA 0.283 4.603 4.320 -0.000 0.000 0.203 70 K C -0.372 176.130 176.600 -0.164 0.000 1.077 70 K CA -0.068 56.177 56.287 -0.070 0.000 1.051 70 K CB 0.525 33.003 32.500 -0.037 0.000 0.907 70 K HN 0.108 nan 8.250 nan 0.000 0.554 71 K N 1.583 121.846 120.400 -0.229 0.000 3.162 71 K HA -0.141 4.179 4.320 -0.000 0.000 0.268 71 K C -0.960 175.299 176.600 -0.570 0.000 1.062 71 K CA 0.635 56.516 56.287 -0.676 0.000 0.769 71 K CB -1.799 30.144 32.500 -0.928 0.000 1.274 71 K HN 0.378 nan 8.250 nan 0.000 0.478 72 S N -1.643 114.000 115.700 -0.095 0.000 2.569 72 S HA 0.762 5.232 4.470 -0.000 0.000 0.280 72 S C -0.666 174.064 174.600 0.217 0.000 1.111 72 S CA -0.529 57.716 58.200 0.075 0.000 0.887 72 S CB 2.679 65.903 63.200 0.040 0.000 1.095 72 S HN 0.181 nan 8.310 nan 0.000 0.476 73 S N 0.338 116.204 115.700 0.277 0.000 2.627 73 S HA 0.843 5.312 4.470 -0.000 0.000 0.283 73 S C -1.216 173.623 174.600 0.399 0.000 1.127 73 S CA -0.419 57.990 58.200 0.348 0.000 0.863 73 S CB 1.740 65.197 63.200 0.428 0.000 1.121 73 S HN 1.336 nan 8.310 nan 0.000 0.479 74 S N 2.147 118.046 115.700 0.331 0.000 2.547 74 S HA 0.713 5.183 4.470 -0.000 0.000 0.281 74 S C -1.759 172.793 174.600 -0.080 0.000 1.118 74 S CA -0.645 57.645 58.200 0.150 0.000 0.947 74 S CB 1.281 64.520 63.200 0.065 0.000 1.053 74 S HN 0.767 nan 8.310 nan 0.000 0.482 75 L N 4.618 125.557 121.223 -0.473 0.000 2.333 75 L HA 0.778 5.118 4.340 -0.000 0.000 0.280 75 L C -1.395 175.211 176.870 -0.440 0.000 1.004 75 L CA -0.644 53.794 54.840 -0.670 0.000 0.820 75 L CB 1.549 42.781 42.059 -1.378 0.000 1.247 75 L HN 0.759 nan 8.230 nan 0.000 0.416 76 L N 6.406 127.456 121.223 -0.288 0.000 2.287 76 L HA 0.585 4.925 4.340 -0.000 0.000 0.287 76 L C -0.802 175.939 176.870 -0.215 0.000 1.022 76 L CA -0.074 54.634 54.840 -0.220 0.000 0.814 76 L CB 0.978 42.954 42.059 -0.138 0.000 1.217 76 L HN 0.510 nan 8.230 nan 0.000 0.420 77 I N 4.298 124.732 120.570 -0.226 0.000 2.353 77 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 77 I C -0.036 176.003 176.117 -0.129 0.000 0.992 77 I CA -0.473 60.721 61.300 -0.178 0.000 1.268 77 I CB 1.407 39.288 38.000 -0.199 0.000 1.387 77 I HN 0.596 nan 8.210 nan 0.000 0.478 78 T N 2.250 116.742 114.554 -0.104 0.000 2.855 78 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 78 T C 0.271 174.931 174.700 -0.066 0.000 1.007 78 T CA -0.658 61.392 62.100 -0.084 0.000 1.009 78 T CB 1.784 70.600 68.868 -0.087 0.000 0.983 78 T HN 0.910 nan 8.240 nan 0.000 0.455 79 A N 2.209 124.997 122.820 -0.054 0.000 2.136 79 A HA -0.044 4.276 4.320 -0.000 0.000 0.274 79 A C 0.613 178.173 177.584 -0.039 0.000 1.388 79 A CA 0.142 52.155 52.037 -0.041 0.000 0.741 79 A CB -2.287 16.691 19.000 -0.037 0.000 1.173 79 A HN 0.958 nan 8.150 nan 0.000 0.329 80 S N 1.981 117.657 115.700 -0.039 0.000 2.585 80 S HA 0.624 5.093 4.470 -0.000 0.000 0.273 80 S C 0.700 175.283 174.600 -0.029 0.000 1.339 80 S CA -0.480 57.697 58.200 -0.039 0.000 1.028 80 S CB 0.678 63.850 63.200 -0.046 0.000 0.906 80 S HN 0.681 nan 8.310 nan 0.000 0.528 81 R N 0.335 120.818 120.500 -0.029 0.000 2.854 81 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 81 R C 1.065 177.341 176.300 -0.041 0.000 0.996 81 R CA -0.751 55.333 56.100 -0.028 0.000 0.961 81 R CB 0.843 31.130 30.300 -0.021 0.000 1.182 81 R HN 0.668 nan 8.270 nan 0.000 0.479 82 A N 1.352 124.144 122.820 -0.047 0.000 1.958 82 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 82 A C 1.872 179.415 177.584 -0.069 0.000 1.178 82 A CA 2.480 54.471 52.037 -0.076 0.000 0.642 82 A CB -0.624 18.338 19.000 -0.062 0.000 0.816 82 A HN 0.764 nan 8.150 nan 0.000 0.453 83 A N -0.305 122.492 122.820 -0.039 0.000 2.076 83 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 83 A C 1.587 179.167 177.584 -0.006 0.000 1.160 83 A CA 1.751 53.773 52.037 -0.025 0.000 0.653 83 A CB -0.509 18.483 19.000 -0.014 0.000 0.801 83 A HN 0.512 nan 8.150 nan 0.000 0.455 84 D N -0.020 120.383 120.400 0.004 0.000 2.269 84 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 84 D C 0.375 176.732 176.300 0.096 0.000 0.963 84 D CA 0.749 54.789 54.000 0.067 0.000 0.864 84 D CB -0.639 40.187 40.800 0.044 0.000 0.936 84 D HN 0.266 nan 8.370 nan 0.000 0.505 85 T N 1.598 116.148 114.554 -0.008 0.000 2.750 85 T HA 0.313 4.663 4.350 -0.000 0.000 0.277 85 T C 0.342 175.038 174.700 -0.007 0.000 0.996 85 T CA 0.458 62.533 62.100 -0.042 0.000 1.195 85 T CB 0.308 69.082 68.868 -0.157 0.000 0.963 85 T HN 0.237 nan 8.240 nan 0.000 0.516 86 A N 3.062 125.906 122.820 0.040 0.000 2.375 86 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 86 A C -0.723 176.856 177.584 -0.010 0.000 1.044 86 A CA -0.763 51.241 52.037 -0.055 0.000 0.585 86 A CB 0.724 19.586 19.000 -0.230 0.000 1.438 86 A HN 0.638 nan 8.150 nan 0.000 0.574 87 S N -0.712 114.933 115.700 -0.091 0.000 2.478 87 S HA 0.721 5.190 4.470 -0.000 0.000 0.312 87 S C -1.838 172.725 174.600 -0.062 0.000 1.094 87 S CA -0.207 57.999 58.200 0.010 0.000 1.081 87 S CB 0.321 63.561 63.200 0.067 0.000 1.007 87 S HN 0.587 nan 8.310 nan 0.000 0.475 88 Y N 3.861 124.195 120.300 0.057 0.000 2.331 88 Y HA 0.539 5.089 4.550 -0.000 0.000 0.338 88 Y C -0.435 175.574 175.900 0.182 0.000 0.976 88 Y CA -0.701 57.546 58.100 0.245 0.000 1.137 88 Y CB 0.848 39.464 38.460 0.260 0.000 1.172 88 Y HN 0.559 nan 8.280 nan 0.000 0.478 89 F N 1.977 122.207 119.950 0.465 0.000 2.443 89 F HA 0.465 4.992 4.527 -0.000 0.000 0.335 89 F C 0.152 176.080 175.800 0.213 0.000 1.104 89 F CA -0.894 57.307 58.000 0.335 0.000 1.013 89 F CB 1.054 40.219 39.000 0.275 0.000 1.136 89 F HN 0.413 nan 8.300 nan 0.000 0.470 90 c N 3.111 121.707 118.600 -0.006 0.000 2.401 90 c HA 0.887 5.457 4.570 -0.000 0.000 0.365 90 c C -0.184 173.838 174.090 -0.113 0.000 1.250 90 c CA -0.269 55.735 56.329 -0.542 0.000 2.131 90 c CB -0.461 41.615 42.510 -0.722 0.000 2.445 90 c HN 0.889 nan 8.230 nan 0.000 0.550 91 A N 7.919 130.624 122.820 -0.193 0.000 2.679 91 A HA 0.631 4.951 4.320 -0.000 0.000 0.288 91 A C -2.888 174.589 177.584 -0.178 0.000 1.160 91 A CA -0.865 51.053 52.037 -0.199 0.000 0.763 91 A CB 0.834 19.692 19.000 -0.236 0.000 1.270 91 A HN 0.741 nan 8.150 nan 0.000 0.417 92 P HA 0.409 nan 4.420 nan 0.000 0.275 92 P C -0.930 176.372 177.300 0.003 0.000 1.228 92 P CA -0.109 62.900 63.100 -0.152 0.000 0.786 92 P CB 0.771 32.340 31.700 -0.219 0.000 0.927 93 F N 3.328 123.194 119.950 -0.141 0.000 2.610 93 F HA 0.295 4.822 4.527 -0.000 0.000 0.355 93 F C -0.933 174.832 175.800 -0.060 0.000 1.140 93 F CA -0.511 57.424 58.000 -0.108 0.000 1.037 93 F CB 1.007 39.938 39.000 -0.114 0.000 1.287 93 F HN 0.215 nan 8.300 nan 0.000 0.457 94 D N 4.685 124.929 120.400 -0.260 0.000 2.575 94 D HA 0.698 5.338 4.640 -0.000 0.000 0.236 94 D C -1.256 174.857 176.300 -0.312 0.000 1.075 94 D CA -0.763 53.135 54.000 -0.171 0.000 0.860 94 D CB 2.428 43.209 40.800 -0.031 0.000 1.475 94 D HN 0.591 nan 8.370 nan 0.000 0.474 95 R N -0.683 119.702 120.500 -0.192 0.000 2.634 95 R HA 0.628 4.968 4.340 -0.000 0.000 0.263 95 R C -0.209 176.053 176.300 -0.064 0.000 1.060 95 R CA -1.022 54.974 56.100 -0.173 0.000 0.898 95 R CB 0.615 30.758 30.300 -0.262 0.000 1.253 95 R HN 0.414 nan 8.270 nan 0.000 0.461 96 G N 0.706 109.476 108.800 -0.050 0.000 3.860 96 G HA2 0.375 4.335 3.960 -0.000 0.000 0.269 96 G HA3 0.375 4.335 3.960 -0.000 0.000 0.269 96 G C 0.549 175.441 174.900 -0.012 0.000 1.112 96 G CA 0.316 45.404 45.100 -0.022 0.000 1.674 96 G HN 1.448 nan 8.290 nan 0.000 0.628 97 S N -0.327 115.373 115.700 -0.001 0.000 1.480 97 S HA -0.416 4.054 4.470 -0.000 0.000 0.244 97 S C 2.159 176.766 174.600 0.010 0.000 0.702 97 S CA 2.873 61.080 58.200 0.012 0.000 1.288 97 S CB -2.026 61.180 63.200 0.009 0.000 1.411 97 S HN 1.571 nan 8.310 nan 0.000 0.505 98 T N 4.103 118.654 114.554 -0.004 0.000 2.668 98 T HA 0.314 4.664 4.350 -0.000 0.000 0.258 98 T C 1.695 176.387 174.700 -0.012 0.000 1.051 98 T CA 1.482 63.579 62.100 -0.005 0.000 1.155 98 T CB -1.020 67.842 68.868 -0.010 0.000 0.864 98 T HN 1.404 nan 8.240 nan 0.000 0.413 99 L N 0.486 121.685 121.223 -0.041 0.000 2.506 99 L HA 0.689 5.028 4.340 -0.000 0.000 0.199 99 L C 0.768 177.568 176.870 -0.116 0.000 1.178 99 L CA 0.102 54.898 54.840 -0.074 0.000 0.868 99 L CB -1.234 40.766 42.059 -0.098 0.000 1.451 99 L HN 0.590 nan 8.230 nan 0.000 0.526 100 G N 0.061 108.720 108.800 -0.235 0.000 4.494 100 G HA2 0.178 4.138 3.960 -0.000 0.000 0.238 100 G HA3 0.178 4.138 3.960 -0.000 0.000 0.238 100 G C -0.385 174.109 174.900 -0.675 0.000 3.102 100 G CA -0.739 44.032 45.100 -0.547 0.000 0.616 100 G HN 0.597 nan 8.290 nan 0.000 0.237 101 R N 0.925 121.033 120.500 -0.653 0.000 2.343 101 R HA 0.392 4.732 4.340 -0.000 0.000 0.326 101 R C -0.092 175.655 176.300 -0.922 0.000 1.055 101 R CA -0.337 55.341 56.100 -0.704 0.000 0.961 101 R CB 0.382 30.274 30.300 -0.680 0.000 0.978 101 R HN 0.319 nan 8.270 nan 0.000 0.443 102 L N 5.924 126.762 121.223 -0.640 0.000 2.264 102 L HA 0.338 4.678 4.340 -0.000 0.000 0.289 102 L C -1.339 175.100 176.870 -0.718 0.000 1.044 102 L CA -0.107 54.434 54.840 -0.498 0.000 0.807 102 L CB 0.462 42.415 42.059 -0.176 0.000 1.192 102 L HN 0.505 nan 8.230 nan 0.000 0.425 103 Y N 4.240 124.299 120.300 -0.402 0.000 2.453 103 Y HA 0.580 5.130 4.550 -0.000 0.000 0.326 103 Y C -0.526 175.080 175.900 -0.491 0.000 1.186 103 Y CA -0.317 57.598 58.100 -0.308 0.000 1.200 103 Y CB 1.226 39.597 38.460 -0.148 0.000 1.247 103 Y HN 0.382 nan 8.280 nan 0.000 0.482 104 F N 0.135 120.171 119.950 0.143 0.000 2.520 104 F HA 0.613 5.140 4.527 -0.000 0.000 0.322 104 F C 0.790 176.687 175.800 0.162 0.000 1.103 104 F CA -0.891 57.174 58.000 0.108 0.000 0.926 104 F CB 1.549 40.553 39.000 0.006 0.000 1.154 104 F HN 0.620 nan 8.300 nan 0.000 0.453 105 G N 1.630 110.651 108.800 0.368 0.000 2.516 105 G HA2 0.169 4.129 3.960 -0.000 0.000 0.276 105 G HA3 0.169 4.129 3.960 -0.000 0.000 0.276 105 G C 0.805 175.876 174.900 0.286 0.000 1.390 105 G CA -0.370 44.874 45.100 0.240 0.000 1.050 105 G HN 0.720 nan 8.290 nan 0.000 0.519 106 R N -1.055 119.524 120.500 0.132 0.000 2.057 106 R HA 0.282 4.622 4.340 -0.000 0.000 0.229 106 R C 1.022 177.252 176.300 -0.116 0.000 1.136 106 R CA 1.304 57.449 56.100 0.075 0.000 0.952 106 R CB -0.394 29.931 30.300 0.042 0.000 0.848 106 R HN 1.203 nan 8.270 nan 0.000 0.430 107 G N -0.632 107.972 108.800 -0.328 0.000 2.885 107 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.685 107 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.685 107 G C -0.988 173.733 174.900 -0.299 0.000 1.216 107 G CA -0.525 44.099 45.100 -0.794 0.000 0.790 107 G HN 0.178 nan 8.290 nan 0.000 0.631 108 T N 2.782 117.239 114.554 -0.162 0.000 2.892 108 T HA 0.469 4.819 4.350 -0.000 0.000 0.311 108 T C 0.190 174.939 174.700 0.082 0.000 1.033 108 T CA -0.566 61.543 62.100 0.015 0.000 0.991 108 T CB 1.490 70.417 68.868 0.098 0.000 0.981 108 T HN 0.659 nan 8.240 nan 0.000 0.457 109 Q N 2.303 122.136 119.800 0.055 0.000 2.271 109 Q HA 0.274 4.614 4.340 -0.000 0.000 0.273 109 Q C -0.664 175.396 176.000 0.099 0.000 1.051 109 Q CA -0.269 55.583 55.803 0.081 0.000 0.901 109 Q CB 0.623 29.398 28.738 0.062 0.000 1.174 109 Q HN 0.446 nan 8.270 nan 0.000 0.385 110 L N 3.352 124.658 121.223 0.138 0.000 2.305 110 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 110 L C -0.887 175.988 176.870 0.008 0.000 1.013 110 L CA 0.142 55.035 54.840 0.088 0.000 0.819 110 L CB 2.006 44.138 42.059 0.123 0.000 1.227 110 L HN 0.407 nan 8.230 nan 0.000 0.417 111 T N 4.293 118.806 114.554 -0.068 0.000 2.829 111 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 111 T C -0.851 173.616 174.700 -0.389 0.000 0.999 111 T CA -0.456 61.460 62.100 -0.306 0.000 0.983 111 T CB 1.716 70.337 68.868 -0.412 0.000 0.968 111 T HN 0.326 nan 8.240 nan 0.000 0.446 112 V N 3.436 123.046 119.914 -0.507 0.000 2.407 112 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 112 V C -1.123 174.741 176.094 -0.383 0.000 1.018 112 V CA -1.021 61.094 62.300 -0.310 0.000 0.842 112 V CB 0.942 32.677 31.823 -0.146 0.000 0.996 112 V HN 0.854 nan 8.190 nan 0.000 0.426 113 W N 6.075 127.376 121.300 0.002 0.000 2.516 113 W HA 0.635 5.295 4.660 -0.000 0.000 0.343 113 W C -2.310 174.194 176.519 -0.024 0.000 1.094 113 W CA -2.295 55.044 57.345 -0.009 0.000 1.250 113 W CB 0.685 30.144 29.460 -0.002 0.000 1.308 113 W HN 0.318 nan 8.180 nan 0.000 0.588 114 P HA 0.112 nan 4.420 nan 0.000 0.279 114 P C -0.827 176.505 177.300 0.054 0.000 1.282 114 P CA -0.333 62.814 63.100 0.078 0.000 0.788 114 P CB 0.746 32.462 31.700 0.026 0.000 1.139 115 D N 0.095 120.499 120.400 0.006 0.000 2.317 115 D HA 0.248 4.888 4.640 -0.000 0.000 0.234 115 D C -0.213 176.050 176.300 -0.062 0.000 1.112 115 D CA -0.147 53.843 54.000 -0.017 0.000 0.840 115 D CB 0.037 40.829 40.800 -0.012 0.000 1.078 115 D HN 0.069 nan 8.370 nan 0.000 0.486 116 I N 4.213 124.732 120.570 -0.084 0.000 2.533 116 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 116 I C 1.826 177.883 176.117 -0.100 0.000 1.109 116 I CA -0.127 61.088 61.300 -0.141 0.000 1.412 116 I CB 0.923 38.825 38.000 -0.163 0.000 1.396 116 I HN 0.476 nan 8.210 nan 0.000 0.543 117 Q N 6.413 126.143 119.800 -0.116 0.000 2.020 117 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 117 Q C -0.187 175.800 176.000 -0.021 0.000 0.974 117 Q CA 1.250 57.021 55.803 -0.053 0.000 0.829 117 Q CB -0.014 28.702 28.738 -0.036 0.000 0.894 117 Q HN 0.591 nan 8.270 nan 0.000 0.433 118 N N 2.167 120.859 118.700 -0.012 0.000 2.664 118 N HA 0.363 5.103 4.740 -0.000 0.000 0.257 118 N C -2.682 172.843 175.510 0.024 0.000 1.108 118 N CA -1.041 52.026 53.050 0.028 0.000 0.822 118 N CB 1.778 40.310 38.487 0.076 0.000 1.199 118 N HN 0.123 nan 8.380 nan 0.000 0.529 119 P HA 0.161 nan 4.420 nan 0.000 0.271 119 P C -0.461 176.862 177.300 0.040 0.000 1.216 119 P CA 0.155 63.257 63.100 0.004 0.000 0.771 119 P CB 0.862 32.566 31.700 0.008 0.000 0.864 120 D N 2.475 122.906 120.400 0.051 0.000 2.656 120 D HA 0.189 4.829 4.640 -0.000 0.000 0.303 120 D C -2.431 173.921 176.300 0.087 0.000 1.199 120 D CA -1.950 52.096 54.000 0.076 0.000 0.797 120 D CB 0.183 41.043 40.800 0.099 0.000 1.170 120 D HN 0.166 nan 8.370 nan 0.000 0.509 121 P HA 0.278 nan 4.420 nan 0.000 0.262 121 P C -0.842 176.550 177.300 0.154 0.000 1.182 121 P CA 0.003 63.219 63.100 0.193 0.000 0.761 121 P CB 1.064 32.911 31.700 0.246 0.000 0.795 122 A N 3.119 126.035 122.820 0.160 0.000 2.589 122 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 122 A C -1.318 176.137 177.584 -0.216 0.000 1.062 122 A CA -0.564 51.395 52.037 -0.131 0.000 0.686 122 A CB 1.561 20.376 19.000 -0.309 0.000 1.282 122 A HN 0.253 nan 8.150 nan 0.000 0.404 123 V N 2.176 121.836 119.914 -0.424 0.000 2.487 123 V HA 0.590 4.710 4.120 -0.000 0.000 0.298 123 V C -1.342 174.502 176.094 -0.416 0.000 1.028 123 V CA -0.383 61.730 62.300 -0.312 0.000 0.860 123 V CB 0.974 32.675 31.823 -0.203 0.000 0.991 123 V HN 0.760 nan 8.190 nan 0.000 0.427 124 Y N 1.997 122.375 120.300 0.131 0.000 2.524 124 Y HA 0.624 5.174 4.550 -0.000 0.000 0.344 124 Y C 0.141 176.121 175.900 0.133 0.000 1.012 124 Y CA -0.980 57.186 58.100 0.110 0.000 1.068 124 Y CB 1.752 40.271 38.460 0.097 0.000 1.249 124 Y HN 0.551 nan 8.280 nan 0.000 0.468 125 Q N 2.675 122.639 119.800 0.274 0.000 2.278 125 Q HA 0.629 4.969 4.340 -0.000 0.000 0.257 125 Q C -1.685 174.423 176.000 0.181 0.000 0.928 125 Q CA -0.442 55.485 55.803 0.206 0.000 0.932 125 Q CB 0.700 29.522 28.738 0.140 0.000 1.221 125 Q HN 0.644 nan 8.270 nan 0.000 0.434 126 L N 3.184 124.508 121.223 0.169 0.000 2.341 126 L HA 0.661 5.000 4.340 -0.000 0.000 0.278 126 L C -0.196 176.734 176.870 0.100 0.000 1.005 126 L CA -1.006 53.904 54.840 0.117 0.000 0.818 126 L CB 1.795 43.918 42.059 0.108 0.000 1.259 126 L HN 0.527 nan 8.230 nan 0.000 0.418 127 R N 0.420 120.963 120.500 0.072 0.000 2.573 127 R HA 0.271 4.611 4.340 -0.000 0.000 0.272 127 R C -0.684 175.643 176.300 0.045 0.000 1.009 127 R CA -0.880 55.258 56.100 0.063 0.000 1.059 127 R CB 1.344 31.677 30.300 0.056 0.000 1.112 127 R HN 0.528 nan 8.270 nan 0.000 0.517 128 D N 0.114 120.539 120.400 0.040 0.000 2.425 128 D HA -0.002 4.638 4.640 -0.000 0.000 0.247 128 D C 0.345 176.656 176.300 0.018 0.000 1.147 128 D CA 0.390 54.405 54.000 0.024 0.000 0.879 128 D CB 1.119 41.931 40.800 0.022 0.000 1.179 128 D HN 0.406 nan 8.370 nan 0.000 0.456 129 S N 3.032 118.737 115.700 0.010 0.000 2.383 129 S HA -0.167 4.302 4.470 -0.000 0.000 0.229 129 S C 0.987 175.591 174.600 0.006 0.000 1.030 129 S CA 0.851 59.055 58.200 0.007 0.000 1.002 129 S CB -0.093 63.108 63.200 0.001 0.000 0.829 129 S HN 0.478 nan 8.310 nan 0.000 0.467 130 K N 2.434 122.837 120.400 0.005 0.000 2.276 130 K HA 0.187 4.506 4.320 -0.000 0.000 0.283 130 K C 0.041 176.648 176.600 0.011 0.000 1.044 130 K CA -0.097 56.194 56.287 0.006 0.000 0.944 130 K CB 0.601 33.103 32.500 0.002 0.000 1.012 130 K HN 0.065 nan 8.250 nan 0.000 0.472 131 S N 3.038 118.745 115.700 0.011 0.000 2.973 131 S HA -0.025 4.445 4.470 -0.000 0.000 0.357 131 S C -0.412 174.198 174.600 0.017 0.000 1.159 131 S CA 0.366 58.575 58.200 0.014 0.000 1.423 131 S CB -0.812 62.395 63.200 0.012 0.000 1.115 131 S HN 0.651 nan 8.310 nan 0.000 0.563 132 S N 3.125 118.839 115.700 0.022 0.000 2.752 132 S HA 0.517 4.987 4.470 -0.000 0.000 0.284 132 S C -0.699 173.922 174.600 0.036 0.000 1.189 132 S CA -0.765 57.451 58.200 0.027 0.000 0.835 132 S CB 1.057 64.272 63.200 0.025 0.000 1.192 132 S HN 0.390 nan 8.310 nan 0.000 0.506 133 D N 0.499 120.925 120.400 0.044 0.000 2.395 133 D HA 0.303 4.943 4.640 -0.000 0.000 0.213 133 D C -0.344 176.001 176.300 0.075 0.000 1.110 133 D CA -0.017 54.016 54.000 0.056 0.000 0.835 133 D CB 0.276 41.109 40.800 0.055 0.000 0.965 133 D HN 0.421 nan 8.370 nan 0.000 0.505 134 K N 0.567 121.009 120.400 0.070 0.000 2.355 134 K HA 0.344 4.664 4.320 -0.000 0.000 0.270 134 K C 0.437 177.098 176.600 0.102 0.000 1.003 134 K CA 0.005 56.345 56.287 0.088 0.000 0.957 134 K CB 1.024 33.560 32.500 0.061 0.000 0.939 134 K HN -0.016 nan 8.250 nan 0.000 0.482 135 S N -0.046 115.744 115.700 0.149 0.000 2.607 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.273 135 S C -0.704 174.036 174.600 0.233 0.000 1.148 135 S CA -0.922 57.379 58.200 0.168 0.000 0.833 135 S CB 1.418 64.723 63.200 0.175 0.000 1.130 135 S HN 0.450 nan 8.310 nan 0.000 0.470 136 V N -1.733 118.320 119.914 0.233 0.000 3.074 136 V HA 0.892 5.012 4.120 -0.000 0.000 0.314 136 V C -0.498 175.796 176.094 0.333 0.000 1.117 136 V CA -0.912 61.575 62.300 0.310 0.000 1.014 136 V CB 0.924 32.889 31.823 0.237 0.000 1.057 136 V HN 1.180 nan 8.190 nan 0.000 0.438 137 c N 2.715 121.563 118.600 0.413 0.000 2.382 137 c HA 0.820 5.390 4.570 -0.000 0.000 0.327 137 c C -0.343 174.042 174.090 0.492 0.000 1.250 137 c CA -0.418 56.170 56.329 0.432 0.000 1.707 137 c CB 0.591 43.395 42.510 0.491 0.000 2.272 137 c HN 0.919 nan 8.230 nan 0.000 0.506 138 L N 3.772 125.246 121.223 0.418 0.000 2.343 138 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 138 L C -0.987 176.050 176.870 0.279 0.000 0.996 138 L CA -0.268 54.801 54.840 0.382 0.000 0.831 138 L CB 0.535 42.806 42.059 0.353 0.000 1.232 138 L HN 0.626 nan 8.230 nan 0.000 0.413 139 F N 4.745 124.632 119.950 -0.104 0.000 2.404 139 F HA 0.678 5.205 4.527 -0.000 0.000 0.358 139 F C -0.044 175.774 175.800 0.030 0.000 1.120 139 F CA -0.193 57.587 58.000 -0.367 0.000 1.144 139 F CB 0.795 39.059 39.000 -1.227 0.000 1.133 139 F HN 0.598 nan 8.300 nan 0.000 0.495 140 T N 3.852 118.456 114.554 0.082 0.000 2.864 140 T HA 0.401 4.751 4.350 -0.000 0.000 0.299 140 T C -0.926 173.661 174.700 -0.188 0.000 1.166 140 T CA -0.365 61.666 62.100 -0.115 0.000 1.007 140 T CB 1.042 69.956 68.868 0.077 0.000 1.219 140 T HN 0.527 nan 8.240 nan 0.000 0.506 141 D N 0.333 120.514 120.400 -0.365 0.000 2.981 141 D HA -0.134 4.506 4.640 -0.000 0.000 0.223 141 D C -0.172 175.991 176.300 -0.229 0.000 1.151 141 D CA 1.344 55.206 54.000 -0.230 0.000 0.827 141 D CB -2.140 38.672 40.800 0.021 0.000 1.101 141 D HN 0.511 nan 8.370 nan 0.000 0.426 142 F N 0.242 120.006 119.950 -0.309 0.000 2.371 142 F HA 0.502 5.028 4.527 -0.000 0.000 0.329 142 F C 1.107 176.772 175.800 -0.226 0.000 1.107 142 F CA -1.399 56.424 58.000 -0.294 0.000 1.137 142 F CB 0.583 39.260 39.000 -0.540 0.000 1.214 142 F HN -0.148 nan 8.300 nan 0.000 0.536 143 D N 0.132 120.586 120.400 0.090 0.000 2.369 143 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 143 D C 0.567 176.895 176.300 0.046 0.000 1.271 143 D CA -0.444 53.565 54.000 0.015 0.000 0.942 143 D CB 0.829 41.637 40.800 0.014 0.000 1.129 143 D HN 0.524 nan 8.370 nan 0.000 0.476 144 S N -1.208 114.476 115.700 -0.028 0.000 2.593 144 S HA -0.059 4.411 4.470 -0.000 0.000 0.217 144 S C 0.376 174.918 174.600 -0.096 0.000 0.966 144 S CA -0.157 57.995 58.200 -0.080 0.000 0.914 144 S CB -0.225 62.943 63.200 -0.053 0.000 0.776 144 S HN 0.557 nan 8.310 nan 0.000 0.523 145 Q N 1.348 121.122 119.800 -0.044 0.000 2.640 145 Q HA 0.298 4.637 4.340 -0.000 0.000 0.389 145 Q C -0.820 175.151 176.000 -0.048 0.000 1.012 145 Q CA -0.211 55.563 55.803 -0.048 0.000 1.060 145 Q CB -0.342 28.384 28.738 -0.021 0.000 1.332 145 Q HN 0.001 nan 8.270 nan 0.000 0.418 146 T N 1.174 115.683 114.554 -0.076 0.000 2.841 146 T HA 0.396 4.746 4.350 -0.000 0.000 0.283 146 T C -0.472 174.121 174.700 -0.178 0.000 1.000 146 T CA -0.564 61.464 62.100 -0.121 0.000 0.977 146 T CB 1.002 69.757 68.868 -0.187 0.000 0.979 146 T HN 0.352 nan 8.240 nan 0.000 0.446 147 N N 1.303 119.925 118.700 -0.130 0.000 2.419 147 N HA 0.427 5.166 4.740 -0.000 0.000 0.264 147 N C -0.854 174.604 175.510 -0.087 0.000 1.031 147 N CA -0.582 52.409 53.050 -0.098 0.000 0.951 147 N CB 1.400 39.858 38.487 -0.049 0.000 1.101 147 N HN 0.227 nan 8.380 nan 0.000 0.488 148 V N 2.124 122.000 119.914 -0.064 0.000 2.320 148 V HA 0.092 4.212 4.120 -0.000 0.000 0.265 148 V C 0.351 176.488 176.094 0.071 0.000 1.048 148 V CA -0.350 61.982 62.300 0.052 0.000 0.865 148 V CB 0.835 32.723 31.823 0.109 0.000 1.043 148 V HN 0.631 nan 8.190 nan 0.000 0.474 149 S N 5.633 121.373 115.700 0.066 0.000 2.505 149 S HA 0.211 4.681 4.470 -0.000 0.000 0.276 149 S C 0.433 175.044 174.600 0.018 0.000 1.274 149 S CA -0.852 57.366 58.200 0.030 0.000 1.053 149 S CB 0.380 63.584 63.200 0.007 0.000 0.919 149 S HN 0.798 nan 8.310 nan 0.000 0.490 150 Q N 3.242 123.048 119.800 0.009 0.000 2.414 150 Q HA 0.073 4.412 4.340 -0.000 0.000 0.288 150 Q C 0.169 176.136 176.000 -0.055 0.000 1.086 150 Q CA 0.098 55.891 55.803 -0.016 0.000 0.943 150 Q CB 0.056 28.792 28.738 -0.004 0.000 1.282 150 Q HN 0.475 nan 8.270 nan 0.000 0.438 151 S N 0.460 116.100 115.700 -0.099 0.000 2.565 151 S HA 0.079 4.549 4.470 -0.000 0.000 0.276 151 S C 0.200 174.735 174.600 -0.108 0.000 1.326 151 S CA -0.488 57.634 58.200 -0.131 0.000 1.045 151 S CB 0.380 63.456 63.200 -0.207 0.000 0.918 151 S HN 0.571 nan 8.310 nan 0.000 0.505 152 K N 3.075 123.419 120.400 -0.094 0.000 3.127 152 K HA 0.174 4.494 4.320 -0.000 0.000 0.236 152 K C -1.100 175.444 176.600 -0.094 0.000 1.271 152 K CA -0.044 56.195 56.287 -0.079 0.000 1.224 152 K CB -0.147 32.319 32.500 -0.057 0.000 1.482 152 K HN 0.563 nan 8.250 nan 0.000 0.435 153 D N -0.349 119.972 120.400 -0.132 0.000 2.419 153 D HA -0.034 4.606 4.640 -0.000 0.000 0.219 153 D C 0.657 176.817 176.300 -0.233 0.000 1.349 153 D CA -0.244 53.662 54.000 -0.156 0.000 0.964 153 D CB 1.139 41.850 40.800 -0.147 0.000 1.463 153 D HN 0.128 nan 8.370 nan 0.000 0.573 154 S N 2.022 117.598 115.700 -0.206 0.000 2.469 154 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 154 S C 0.952 175.303 174.600 -0.414 0.000 0.998 154 S CA 0.790 58.840 58.200 -0.249 0.000 0.957 154 S CB 0.089 63.202 63.200 -0.145 0.000 0.764 154 S HN 0.414 nan 8.310 nan 0.000 0.514 155 D N 0.883 121.044 120.400 -0.398 0.000 2.348 155 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 155 D C -0.087 175.756 176.300 -0.762 0.000 0.998 155 D CA 0.302 54.009 54.000 -0.489 0.000 0.873 155 D CB 0.360 40.985 40.800 -0.291 0.000 0.925 155 D HN 0.297 nan 8.370 nan 0.000 0.524 156 V N 1.877 121.348 119.914 -0.737 0.000 2.357 156 V HA 0.183 4.303 4.120 -0.000 0.000 0.284 156 V C -0.806 174.784 176.094 -0.841 0.000 1.018 156 V CA -0.786 61.056 62.300 -0.763 0.000 0.841 156 V CB 0.773 32.335 31.823 -0.436 0.000 0.991 156 V HN -0.054 nan 8.190 nan 0.000 0.437 157 Y N 5.260 125.114 120.300 -0.743 0.000 2.326 157 Y HA 0.667 5.217 4.550 -0.000 0.000 0.337 157 Y C 0.205 175.696 175.900 -0.682 0.000 1.023 157 Y CA -0.884 56.711 58.100 -0.843 0.000 1.143 157 Y CB 1.146 38.674 38.460 -1.553 0.000 1.183 157 Y HN 0.429 nan 8.280 nan 0.000 0.485 158 I N 3.200 123.632 120.570 -0.229 0.000 2.466 158 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 158 I C 0.076 176.239 176.117 0.078 0.000 1.026 158 I CA -0.934 60.308 61.300 -0.096 0.000 1.078 158 I CB 2.127 40.035 38.000 -0.154 0.000 1.249 158 I HN 0.656 nan 8.210 nan 0.000 0.429 159 T N 0.748 115.439 114.554 0.228 0.000 2.813 159 T HA 0.196 4.546 4.350 -0.000 0.000 0.297 159 T C 0.105 174.945 174.700 0.234 0.000 1.036 159 T CA -0.641 61.615 62.100 0.260 0.000 1.044 159 T CB 0.929 69.989 68.868 0.320 0.000 0.993 159 T HN 0.337 nan 8.240 nan 0.000 0.535 160 D N 0.355 120.881 120.400 0.210 0.000 2.384 160 D HA 0.233 4.873 4.640 -0.000 0.000 0.244 160 D C 0.386 176.827 176.300 0.234 0.000 1.251 160 D CA -0.361 53.762 54.000 0.205 0.000 0.961 160 D CB 0.490 41.409 40.800 0.198 0.000 1.116 160 D HN 0.634 nan 8.370 nan 0.000 0.484 161 K N -0.470 120.057 120.400 0.211 0.000 2.276 161 K HA 0.272 4.591 4.320 -0.000 0.000 0.259 161 K C -1.107 175.658 176.600 0.275 0.000 1.001 161 K CA -0.166 56.237 56.287 0.193 0.000 0.927 161 K CB 0.547 33.022 32.500 -0.041 0.000 0.969 161 K HN 0.365 nan 8.250 nan 0.000 0.490 162 C N 3.394 122.828 119.300 0.224 0.000 2.832 162 C HA 0.287 4.747 4.460 -0.000 0.000 0.383 162 C C -1.155 173.929 174.990 0.157 0.000 1.046 162 C CA -0.818 58.344 59.018 0.240 0.000 1.242 162 C CB 0.894 28.739 27.740 0.176 0.000 1.693 162 C HN 0.611 nan 8.230 nan 0.000 0.497 163 V N 7.805 127.853 119.914 0.223 0.000 2.383 163 V HA 0.688 4.808 4.120 -0.000 0.000 0.275 163 V C -0.308 175.822 176.094 0.061 0.000 1.036 163 V CA -0.136 62.236 62.300 0.121 0.000 0.889 163 V CB 1.169 33.118 31.823 0.210 0.000 0.985 163 V HN 0.752 nan 8.190 nan 0.000 0.459 164 L N 4.302 125.538 121.223 0.021 0.000 2.334 164 L HA 0.831 5.171 4.340 -0.000 0.000 0.276 164 L C -0.588 176.297 176.870 0.024 0.000 1.014 164 L CA -0.326 54.532 54.840 0.030 0.000 0.815 164 L CB 1.567 43.651 42.059 0.042 0.000 1.268 164 L HN 0.463 nan 8.230 nan 0.000 0.428 165 D N 3.080 123.500 120.400 0.034 0.000 2.344 165 D HA 0.491 5.131 4.640 -0.000 0.000 0.239 165 D C -0.971 175.370 176.300 0.069 0.000 1.064 165 D CA -0.194 53.830 54.000 0.039 0.000 0.829 165 D CB 1.419 42.231 40.800 0.021 0.000 1.129 165 D HN 0.692 nan 8.370 nan 0.000 0.506 166 M N 4.207 123.877 119.600 0.117 0.000 2.480 166 M HA 0.253 4.733 4.480 -0.000 0.000 0.320 166 M C 1.060 177.421 176.300 0.102 0.000 1.141 166 M CA -0.617 54.754 55.300 0.118 0.000 1.102 166 M CB 1.309 34.009 32.600 0.167 0.000 1.249 166 M HN 0.209 nan 8.290 nan 0.000 0.446 167 R N 1.128 121.665 120.500 0.061 0.000 2.096 167 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 167 R C 2.159 178.486 176.300 0.044 0.000 1.127 167 R CA 2.417 58.546 56.100 0.047 0.000 0.968 167 R CB -0.148 30.170 30.300 0.029 0.000 0.861 167 R HN 0.680 nan 8.270 nan 0.000 0.440 168 S N -0.843 114.878 115.700 0.035 0.000 2.440 168 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 168 S C 1.670 176.286 174.600 0.026 0.000 1.010 168 S CA 1.360 59.574 58.200 0.023 0.000 0.972 168 S CB -0.152 63.055 63.200 0.011 0.000 0.774 168 S HN 0.352 nan 8.310 nan 0.000 0.501 169 M N 0.820 120.447 119.600 0.046 0.000 2.333 169 M HA 0.223 4.703 4.480 -0.000 0.000 0.257 169 M C 0.006 176.373 176.300 0.112 0.000 1.078 169 M CA 0.151 55.482 55.300 0.053 0.000 1.005 169 M CB -0.117 32.489 32.600 0.009 0.000 1.444 169 M HN 0.170 nan 8.290 nan 0.000 0.496 170 D N 1.696 122.159 120.400 0.105 0.000 2.735 170 D HA -0.240 4.400 4.640 -0.000 0.000 0.235 170 D C -1.217 175.184 176.300 0.168 0.000 1.175 170 D CA 0.760 54.819 54.000 0.099 0.000 0.683 170 D CB -0.784 40.056 40.800 0.066 0.000 1.008 170 D HN 0.365 nan 8.370 nan 0.000 0.416 171 F N 0.303 120.248 119.950 -0.009 0.000 2.608 171 F HA 0.607 5.134 4.527 -0.000 0.000 0.309 171 F C -0.903 174.888 175.800 -0.015 0.000 1.103 171 F CA -0.730 57.263 58.000 -0.013 0.000 0.954 171 F CB 1.370 40.362 39.000 -0.014 0.000 1.267 171 F HN -0.142 nan 8.300 nan 0.000 0.444 172 K N 2.557 122.542 120.400 -0.691 0.000 2.443 172 K HA 0.830 5.150 4.320 -0.000 0.000 0.251 172 K C -1.513 174.637 176.600 -0.749 0.000 0.972 172 K CA -0.986 55.026 56.287 -0.457 0.000 0.833 172 K CB 2.388 34.728 32.500 -0.267 0.000 1.317 172 K HN 0.668 nan 8.250 nan 0.000 0.441 173 S N 0.461 115.953 115.700 -0.346 0.000 2.537 173 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 173 S C -1.236 173.197 174.600 -0.278 0.000 1.148 173 S CA -1.189 56.817 58.200 -0.324 0.000 0.868 173 S CB 1.120 64.246 63.200 -0.123 0.000 1.115 173 S HN 0.468 nan 8.310 nan 0.000 0.461 174 N N 1.354 119.761 118.700 -0.488 0.000 2.508 174 N HA 0.767 5.507 4.740 -0.000 0.000 0.285 174 N C -0.547 174.548 175.510 -0.692 0.000 1.144 174 N CA -0.382 52.292 53.050 -0.627 0.000 0.978 174 N CB 1.665 39.531 38.487 -1.035 0.000 1.180 174 N HN 0.904 nan 8.380 nan 0.000 0.484 175 S N -1.144 114.346 115.700 -0.349 0.000 2.579 175 S HA 0.909 5.379 4.470 -0.000 0.000 0.272 175 S C -1.228 173.472 174.600 0.166 0.000 1.141 175 S CA -1.003 57.135 58.200 -0.102 0.000 0.843 175 S CB 1.956 65.162 63.200 0.010 0.000 1.122 175 S HN 0.704 nan 8.310 nan 0.000 0.468 176 A N 0.759 123.759 122.820 0.300 0.000 2.539 176 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 176 A C -1.281 176.628 177.584 0.541 0.000 1.073 176 A CA -0.820 51.469 52.037 0.420 0.000 0.700 176 A CB 1.576 20.888 19.000 0.520 0.000 1.296 176 A HN 0.980 nan 8.150 nan 0.000 0.405 177 V N 0.407 120.647 119.914 0.543 0.000 2.715 177 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 177 V C 0.229 176.669 176.094 0.577 0.000 1.054 177 V CA -0.029 62.611 62.300 0.568 0.000 0.928 177 V CB 1.723 33.795 31.823 0.416 0.000 1.007 177 V HN 1.562 nan 8.190 nan 0.000 0.437 178 A N 4.061 127.194 122.820 0.521 0.000 2.398 178 A HA 0.918 5.238 4.320 -0.000 0.000 0.301 178 A C -1.381 176.471 177.584 0.447 0.000 1.041 178 A CA -0.578 51.604 52.037 0.241 0.000 0.711 178 A CB 1.254 20.061 19.000 -0.322 0.000 1.240 178 A HN 1.237 nan 8.150 nan 0.000 0.420 179 W N 1.400 122.746 121.300 0.077 0.000 3.062 179 W HA 0.836 5.496 4.660 -0.000 0.000 0.336 179 W C -0.472 175.932 176.519 -0.191 0.000 1.224 179 W CA -0.509 56.852 57.345 0.026 0.000 1.159 179 W CB 1.115 30.626 29.460 0.084 0.000 1.454 179 W HN 0.913 nan 8.180 nan 0.000 0.569 180 S N -0.812 114.679 115.700 -0.347 0.000 2.697 180 S HA 0.411 4.881 4.470 -0.000 0.000 0.289 180 S C -0.214 174.309 174.600 -0.128 0.000 1.149 180 S CA -0.444 57.418 58.200 -0.563 0.000 0.850 180 S CB 1.164 63.590 63.200 -1.290 0.000 1.151 180 S HN 0.732 nan 8.310 nan 0.000 0.491 181 N N 0.320 118.949 118.700 -0.118 0.000 2.205 181 N HA 0.208 4.948 4.740 -0.000 0.000 0.201 181 N C -0.314 175.185 175.510 -0.019 0.000 1.128 181 N CA -0.616 52.438 53.050 0.006 0.000 0.867 181 N CB 0.156 38.682 38.487 0.064 0.000 0.996 181 N HN 0.174 nan 8.380 nan 0.000 0.503 182 K N 1.454 121.805 120.400 -0.082 0.000 2.380 182 K HA 0.138 4.458 4.320 -0.000 0.000 0.267 182 K C 0.101 176.744 176.600 0.071 0.000 0.990 182 K CA 0.053 56.336 56.287 -0.007 0.000 0.946 182 K CB 0.810 33.311 32.500 0.002 0.000 0.937 182 K HN 0.052 nan 8.250 nan 0.000 0.491 183 S N 1.882 117.624 115.700 0.071 0.000 2.565 183 S HA 0.051 4.520 4.470 -0.000 0.000 0.276 183 S C -0.123 174.542 174.600 0.108 0.000 1.326 183 S CA -0.353 57.896 58.200 0.083 0.000 1.045 183 S CB 0.346 63.578 63.200 0.054 0.000 0.918 183 S HN 0.559 nan 8.310 nan 0.000 0.505 184 D N 0.006 120.471 120.400 0.109 0.000 3.012 184 D HA -0.196 4.444 4.640 -0.000 0.000 0.222 184 D C -0.425 175.945 176.300 0.116 0.000 1.167 184 D CA 0.626 54.681 54.000 0.092 0.000 0.854 184 D CB -1.825 39.008 40.800 0.054 0.000 1.107 184 D HN 0.525 nan 8.370 nan 0.000 0.421 185 F N 1.317 121.282 119.950 0.024 0.000 2.518 185 F HA 0.341 4.868 4.527 -0.000 0.000 0.375 185 F C 0.750 176.568 175.800 0.030 0.000 1.097 185 F CA -0.385 57.627 58.000 0.019 0.000 1.108 185 F CB 0.057 39.070 39.000 0.023 0.000 1.078 185 F HN 0.093 nan 8.300 nan 0.000 0.564 186 A N 5.495 127.977 122.820 -0.563 0.000 2.354 186 A HA 0.292 4.611 4.320 -0.000 0.000 0.269 186 A C 0.730 177.852 177.584 -0.770 0.000 1.109 186 A CA -0.558 51.189 52.037 -0.484 0.000 0.800 186 A CB 0.309 19.152 19.000 -0.260 0.000 1.045 186 A HN 1.027 nan 8.150 nan 0.000 0.489 187 c N 1.774 120.136 118.600 -0.396 0.000 2.562 187 c HA 0.174 4.744 4.570 -0.000 0.000 0.266 187 c C 2.709 176.710 174.090 -0.148 0.000 1.382 187 c CA 0.528 56.715 56.329 -0.236 0.000 1.742 187 c CB -1.644 40.867 42.510 0.002 0.000 1.812 187 c HN 0.923 nan 8.230 nan 0.000 0.559 188 A N 1.068 123.790 122.820 -0.164 0.000 2.186 188 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 188 A C 1.717 179.239 177.584 -0.104 0.000 1.159 188 A CA 1.774 53.744 52.037 -0.111 0.000 0.680 188 A CB -0.252 18.689 19.000 -0.098 0.000 0.787 188 A HN 0.680 nan 8.150 nan 0.000 0.467 189 N N -2.141 116.485 118.700 -0.124 0.000 2.066 189 N HA 0.167 4.907 4.740 -0.000 0.000 0.232 189 N C 0.387 175.859 175.510 -0.064 0.000 1.316 189 N CA 0.547 53.543 53.050 -0.089 0.000 0.847 189 N CB -0.008 38.427 38.487 -0.088 0.000 1.165 189 N HN 0.303 nan 8.380 nan 0.000 0.471 190 A N 0.625 123.397 122.820 -0.079 0.000 2.584 190 A HA 0.262 4.582 4.320 -0.000 0.000 0.239 190 A C 0.179 177.742 177.584 -0.034 0.000 1.043 190 A CA 0.758 52.748 52.037 -0.078 0.000 0.756 190 A CB -0.569 18.422 19.000 -0.016 0.000 0.963 190 A HN 0.341 nan 8.150 nan 0.000 0.511 191 F N -0.811 119.093 119.950 -0.077 0.000 2.329 191 F HA -0.191 4.336 4.527 -0.000 0.000 0.651 191 F C 0.709 176.398 175.800 -0.186 0.000 0.493 191 F CA 0.911 58.818 58.000 -0.156 0.000 1.379 191 F CB -1.686 37.120 39.000 -0.322 0.000 2.159 191 F HN 0.696 nan 8.300 nan 0.000 0.260 192 N N 3.022 121.720 118.700 -0.002 0.000 2.276 192 N HA 0.001 4.741 4.740 -0.000 0.000 0.279 192 N C 0.007 175.488 175.510 -0.048 0.000 1.379 192 N CA 0.499 53.514 53.050 -0.059 0.000 0.886 192 N CB 0.104 38.554 38.487 -0.063 0.000 1.199 192 N HN 0.219 nan 8.380 nan 0.000 0.493 193 N N 0.000 118.666 118.700 -0.056 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 193 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667