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 2q6d_1_B DATA FIRST_RESID 0 DATA SEQUENCE SSGFKKLVSP SSAVEKCIVS VSYRGNNLNG LWLGDSIYCP RHVLGKFSGD DATA SEQUENCE QWGDVLNLAN NHEFEVVTQN GVTLNVVSRR LKGAVLILQT AVANAETPKY DATA SEQUENCE KFVKANCGDS FTIACSYGGT VIGLYPVTMR SNGTIRASFL AGACGSVGFN DATA SEQUENCE IEKGVVNFFY MHHLELPNAL HTGTDLMGEF YGGYVDEEVA QRVPPDNLVT DATA SEQUENCE NNIVAWLYAA IISVKESSFS QPKWLESTTV SIEDYNRWAS DNGFTPFSTS DATA SEQUENCE TAITKLSAIT GVDVCKLLRT IMVKSAQWGS DPILGQYNFE DELTPESVFN DATA SEQUENCE QVGGVRL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.658 174.600 0.097 0.000 1.055 0 S CA 0.000 58.247 58.200 0.079 0.000 1.107 0 S CB 0.000 63.234 63.200 0.057 0.000 0.593 1 S N 0.400 116.182 115.700 0.137 0.000 2.747 1 S HA 0.811 5.284 4.470 0.005 0.000 0.300 1 S C 0.987 175.652 174.600 0.109 0.000 1.121 1 S CA -0.396 57.908 58.200 0.173 0.000 0.995 1 S CB 1.022 64.408 63.200 0.311 0.000 1.113 1 S HN 1.793 nan 8.310 nan 0.000 0.547 2 G N -0.770 108.058 108.800 0.047 0.000 3.042 2 G HA2 0.258 4.221 3.960 0.005 0.000 0.212 2 G HA3 0.258 4.221 3.960 0.005 0.000 0.212 2 G C -0.426 174.322 174.900 -0.254 0.000 1.166 2 G CA -0.330 44.692 45.100 -0.129 0.000 0.767 2 G HN 0.520 nan 8.290 nan 0.000 0.546 3 F N 2.124 122.109 119.950 0.058 0.000 2.335 3 F HA 0.418 4.947 4.527 0.005 0.000 0.365 3 F C 0.614 176.458 175.800 0.074 0.000 1.122 3 F CA -0.670 57.373 58.000 0.071 0.000 1.151 3 F CB 1.149 40.212 39.000 0.106 0.000 1.282 3 F HN -0.277 nan 8.300 nan 0.000 0.513 4 K N 2.744 123.236 120.400 0.153 0.000 2.123 4 K HA 0.384 4.707 4.320 0.005 0.000 0.248 4 K C -0.338 176.320 176.600 0.096 0.000 0.969 4 K CA -0.990 55.359 56.287 0.102 0.000 0.882 4 K CB 1.705 34.230 32.500 0.042 0.000 1.080 4 K HN 0.450 nan 8.250 nan 0.000 0.441 5 K N 2.337 122.771 120.400 0.057 0.000 2.183 5 K HA 0.189 4.512 4.320 0.005 0.000 0.272 5 K C -0.266 176.341 176.600 0.012 0.000 1.113 5 K CA -0.512 55.791 56.287 0.026 0.000 0.949 5 K CB 0.176 32.672 32.500 -0.007 0.000 1.365 5 K HN 0.107 nan 8.250 nan 0.000 0.420 6 L N 2.669 123.902 121.223 0.016 0.000 2.461 6 L HA 0.205 4.548 4.340 0.005 0.000 0.272 6 L C 0.480 177.338 176.870 -0.020 0.000 1.197 6 L CA -0.141 54.702 54.840 0.005 0.000 0.836 6 L CB 0.361 42.427 42.059 0.013 0.000 1.105 6 L HN 0.212 nan 8.230 nan 0.000 0.477 7 V N 1.330 121.232 119.914 -0.020 0.000 2.667 7 V HA 0.415 4.538 4.120 0.005 0.000 0.308 7 V C 0.449 176.518 176.094 -0.040 0.000 1.048 7 V CA -0.652 61.618 62.300 -0.050 0.000 0.928 7 V CB 2.115 33.925 31.823 -0.021 0.000 1.004 7 V HN 0.875 nan 8.190 nan 0.000 0.444 8 S N 4.523 120.162 115.700 -0.102 0.000 2.580 8 S HA 0.377 4.850 4.470 0.005 0.000 0.274 8 S C -2.278 172.391 174.600 0.114 0.000 1.329 8 S CA -0.659 57.532 58.200 -0.015 0.000 1.036 8 S CB 0.975 64.127 63.200 -0.079 0.000 0.919 8 S HN 0.689 nan 8.310 nan 0.000 0.515 9 P HA 0.134 nan 4.420 nan 0.000 0.271 9 P C -0.057 177.385 177.300 0.236 0.000 1.216 9 P CA -0.250 62.939 63.100 0.148 0.000 0.776 9 P CB 0.788 32.547 31.700 0.098 0.000 0.881 10 S N -0.346 115.470 115.700 0.193 0.000 2.577 10 S HA -0.021 4.452 4.470 0.005 0.000 0.219 10 S C 1.866 176.482 174.600 0.027 0.000 0.962 10 S CA 0.252 58.542 58.200 0.149 0.000 0.921 10 S CB -0.499 62.799 63.200 0.163 0.000 0.789 10 S HN 0.481 nan 8.310 nan 0.000 0.497 11 S N 2.730 118.453 115.700 0.037 0.000 2.368 11 S HA -0.179 4.294 4.470 0.005 0.000 0.226 11 S C 2.074 176.663 174.600 -0.019 0.000 1.044 11 S CA 1.594 59.801 58.200 0.013 0.000 1.062 11 S CB -0.904 62.309 63.200 0.021 0.000 0.931 11 S HN 0.847 nan 8.310 nan 0.000 0.440 12 A N -0.070 122.728 122.820 -0.036 0.000 2.119 12 A HA 0.153 4.476 4.320 0.005 0.000 0.217 12 A C 2.138 179.663 177.584 -0.099 0.000 1.153 12 A CA 1.281 53.284 52.037 -0.057 0.000 0.692 12 A CB -0.383 18.588 19.000 -0.049 0.000 0.799 12 A HN 0.486 nan 8.150 nan 0.000 0.458 13 V N -0.724 119.078 119.914 -0.186 0.000 2.575 13 V HA -0.115 4.008 4.120 0.005 0.000 0.242 13 V C 2.178 178.209 176.094 -0.104 0.000 1.045 13 V CA 1.446 63.609 62.300 -0.228 0.000 1.065 13 V CB -0.575 30.867 31.823 -0.635 0.000 0.717 13 V HN 0.568 nan 8.190 nan 0.000 0.467 14 E N 0.533 120.690 120.200 -0.072 0.000 2.130 14 E HA -0.279 4.073 4.350 0.005 0.000 0.196 14 E C 2.105 178.710 176.600 0.009 0.000 0.998 14 E CA 1.345 57.737 56.400 -0.014 0.000 0.806 14 E CB -0.147 29.558 29.700 0.009 0.000 0.738 14 E HN 0.534 nan 8.360 nan 0.000 0.459 15 K N -0.348 120.051 120.400 -0.000 0.000 2.360 15 K HA -0.087 4.236 4.320 0.005 0.000 0.201 15 K C 1.638 178.259 176.600 0.035 0.000 1.046 15 K CA 0.779 57.075 56.287 0.014 0.000 0.945 15 K CB 0.096 32.586 32.500 -0.016 0.000 0.750 15 K HN 0.210 nan 8.250 nan 0.000 0.464 16 C N 0.216 119.528 119.300 0.020 0.000 2.926 16 C HA 0.286 4.749 4.460 0.005 0.000 0.272 16 C C 0.630 175.674 174.990 0.090 0.000 1.249 16 C CA -0.788 58.256 59.018 0.043 0.000 1.691 16 C CB -0.415 27.305 27.740 -0.034 0.000 1.983 16 C HN 0.193 nan 8.230 nan 0.000 0.615 17 I N 1.950 122.554 120.570 0.056 0.000 2.371 17 I HA 0.394 4.567 4.170 0.005 0.000 0.290 17 I C 0.173 176.323 176.117 0.054 0.000 1.028 17 I CA 0.377 61.697 61.300 0.034 0.000 1.345 17 I CB 0.612 38.616 38.000 0.006 0.000 1.407 17 I HN 0.074 nan 8.210 nan 0.000 0.501 18 V N 2.015 121.942 119.914 0.022 0.000 3.160 18 V HA 0.815 4.938 4.120 0.005 0.000 0.310 18 V C -0.221 175.853 176.094 -0.034 0.000 1.181 18 V CA -0.807 61.487 62.300 -0.010 0.000 1.047 18 V CB 1.845 33.625 31.823 -0.070 0.000 1.068 18 V HN 0.723 nan 8.190 nan 0.000 0.441 19 S N 0.697 116.377 115.700 -0.035 0.000 2.541 19 S HA 0.852 5.324 4.470 0.005 0.000 0.283 19 S C -0.588 173.990 174.600 -0.037 0.000 1.196 19 S CA -0.629 57.556 58.200 -0.025 0.000 1.062 19 S CB 1.396 64.596 63.200 0.001 0.000 1.009 19 S HN 1.277 nan 8.310 nan 0.000 0.502 20 V N 2.253 122.153 119.914 -0.024 0.000 2.487 20 V HA 0.700 4.822 4.120 0.005 0.000 0.298 20 V C -0.127 175.996 176.094 0.049 0.000 1.028 20 V CA -0.549 61.753 62.300 0.003 0.000 0.860 20 V CB 1.529 33.338 31.823 -0.023 0.000 0.991 20 V HN 1.003 nan 8.190 nan 0.000 0.427 21 S N 4.169 119.918 115.700 0.081 0.000 2.500 21 S HA 0.787 5.259 4.470 0.005 0.000 0.301 21 S C -1.678 172.999 174.600 0.128 0.000 1.092 21 S CA -0.439 57.809 58.200 0.080 0.000 1.030 21 S CB 1.254 64.471 63.200 0.028 0.000 1.031 21 S HN 0.719 nan 8.310 nan 0.000 0.483 22 Y N 4.095 124.369 120.300 -0.044 0.000 2.307 22 Y HA 0.448 5.001 4.550 0.005 0.000 0.323 22 Y C -0.046 175.790 175.900 -0.106 0.000 1.100 22 Y CA -0.432 57.578 58.100 -0.151 0.000 1.140 22 Y CB 0.817 39.173 38.460 -0.174 0.000 1.159 22 Y HN 0.926 nan 8.280 nan 0.000 0.436 23 R N 4.588 124.709 120.500 -0.633 0.000 3.188 23 R HA -0.232 4.110 4.340 0.005 0.000 0.247 23 R C 1.064 177.247 176.300 -0.194 0.000 0.918 23 R CA 1.318 57.136 56.100 -0.470 0.000 0.629 23 R CB -1.549 28.355 30.300 -0.659 0.000 1.087 23 R HN 1.487 nan 8.270 nan 0.000 0.462 24 G N -1.055 107.673 108.800 -0.120 0.000 2.205 24 G HA2 -0.331 3.632 3.960 0.005 0.000 0.261 24 G HA3 -0.331 3.632 3.960 0.005 0.000 0.261 24 G C 0.007 174.908 174.900 0.001 0.000 0.980 24 G CA 0.307 45.378 45.100 -0.048 0.000 0.632 24 G HN 0.491 nan 8.290 nan 0.000 0.533 25 N N 1.524 120.241 118.700 0.029 0.000 2.479 25 N HA 0.476 5.219 4.740 0.005 0.000 0.285 25 N C -0.672 174.882 175.510 0.073 0.000 1.075 25 N CA -0.123 52.976 53.050 0.081 0.000 0.967 25 N CB 0.886 39.464 38.487 0.152 0.000 1.137 25 N HN 0.374 nan 8.380 nan 0.000 0.472 26 N N 1.647 120.387 118.700 0.067 0.000 2.260 26 N HA 0.550 5.293 4.740 0.005 0.000 0.293 26 N C -0.845 174.691 175.510 0.042 0.000 1.058 26 N CA -0.418 52.664 53.050 0.052 0.000 0.824 26 N CB 2.226 40.744 38.487 0.052 0.000 1.551 26 N HN 0.357 nan 8.380 nan 0.000 0.475 27 L N -0.705 120.524 121.223 0.010 0.000 2.947 27 L HA 0.594 4.937 4.340 0.005 0.000 0.272 27 L C -1.001 175.840 176.870 -0.047 0.000 1.071 27 L CA -1.030 53.796 54.840 -0.024 0.000 0.987 27 L CB 0.406 42.408 42.059 -0.096 0.000 1.577 27 L HN 0.253 nan 8.230 nan 0.000 0.373 28 N N -0.344 118.303 118.700 -0.087 0.000 2.456 28 N HA 0.739 5.482 4.740 0.005 0.000 0.296 28 N C -0.578 174.858 175.510 -0.124 0.000 1.102 28 N CA 0.054 53.050 53.050 -0.090 0.000 0.924 28 N CB 2.005 40.434 38.487 -0.096 0.000 1.186 28 N HN 1.010 nan 8.380 nan 0.000 0.492 29 G N -0.090 108.651 108.800 -0.099 0.000 2.605 29 G HA2 0.546 4.508 3.960 0.005 0.000 0.296 29 G HA3 0.546 4.508 3.960 0.005 0.000 0.296 29 G C -1.539 173.317 174.900 -0.074 0.000 1.304 29 G CA -0.410 44.626 45.100 -0.107 0.000 0.941 29 G HN 0.372 nan 8.290 nan 0.000 0.475 30 L N 0.751 121.936 121.223 -0.063 0.000 2.298 30 L HA 0.691 5.034 4.340 0.005 0.000 0.284 30 L C -1.471 175.451 176.870 0.087 0.000 1.013 30 L CA -1.137 53.655 54.840 -0.080 0.000 0.824 30 L CB 1.197 43.075 42.059 -0.302 0.000 1.221 30 L HN 0.548 nan 8.230 nan 0.000 0.418 31 W N 7.913 129.141 121.300 -0.121 0.000 2.291 31 W HA 0.637 5.300 4.660 0.004 0.000 0.312 31 W C -1.782 174.678 176.519 -0.098 0.000 1.061 31 W CA -1.259 56.038 57.345 -0.080 0.000 1.296 31 W CB 0.696 30.117 29.460 -0.065 0.000 1.223 31 W HN 0.395 nan 8.180 nan 0.000 0.421 32 L N 7.529 128.738 121.223 -0.022 0.000 2.438 32 L HA 0.684 5.026 4.340 0.005 0.000 0.270 32 L C 0.945 177.757 176.870 -0.097 0.000 0.972 32 L CA -0.397 54.309 54.840 -0.223 0.000 0.831 32 L CB 1.532 43.331 42.059 -0.434 0.000 1.273 32 L HN 0.744 nan 8.230 nan 0.000 0.405 33 G N 2.932 111.624 108.800 -0.179 0.000 2.591 33 G HA2 -0.343 3.620 3.960 0.005 0.000 0.298 33 G HA3 -0.343 3.620 3.960 0.005 0.000 0.298 33 G C 0.120 175.009 174.900 -0.018 0.000 1.195 33 G CA 0.587 45.645 45.100 -0.071 0.000 0.989 33 G HN 0.934 nan 8.290 nan 0.000 0.551 34 D N 0.335 120.796 120.400 0.101 0.000 2.643 34 D HA 0.484 5.126 4.640 0.005 0.000 0.244 34 D C 0.285 176.688 176.300 0.171 0.000 1.257 34 D CA 0.437 54.558 54.000 0.202 0.000 0.831 34 D CB 0.176 41.046 40.800 0.116 0.000 1.043 34 D HN 0.451 nan 8.370 nan 0.000 0.488 35 S N 0.303 116.118 115.700 0.192 0.000 2.521 35 S HA 0.553 5.025 4.470 0.005 0.000 0.295 35 S C -0.456 174.198 174.600 0.091 0.000 1.098 35 S CA -0.834 57.381 58.200 0.025 0.000 0.999 35 S CB 1.715 64.868 63.200 -0.079 0.000 1.034 35 S HN 0.142 nan 8.310 nan 0.000 0.483 36 I N 3.151 123.636 120.570 -0.143 0.000 2.389 36 I HA 0.352 4.525 4.170 0.005 0.000 0.288 36 I C -1.327 174.607 176.117 -0.305 0.000 0.999 36 I CA -0.540 60.693 61.300 -0.113 0.000 1.129 36 I CB 1.019 38.896 38.000 -0.204 0.000 1.288 36 I HN 0.622 nan 8.210 nan 0.000 0.444 37 Y N 5.332 125.532 120.300 -0.165 0.000 2.341 37 Y HA 0.531 5.084 4.550 0.004 0.000 0.337 37 Y C 0.569 176.315 175.900 -0.256 0.000 1.014 37 Y CA -0.591 57.374 58.100 -0.225 0.000 1.111 37 Y CB 1.679 39.968 38.460 -0.286 0.000 1.194 37 Y HN 0.720 nan 8.280 nan 0.000 0.462 38 C N 2.025 121.227 119.300 -0.163 0.000 3.318 38 C HA 0.745 5.207 4.460 0.005 0.000 0.322 38 C C -3.089 171.722 174.990 -0.298 0.000 1.398 38 C CA -2.830 56.048 59.018 -0.234 0.000 1.339 38 C CB 1.920 29.531 27.740 -0.214 0.000 1.668 38 C HN 0.511 nan 8.230 nan 0.000 0.462 39 P HA 0.308 nan 4.420 nan 0.000 0.276 39 P C 0.732 177.819 177.300 -0.354 0.000 1.230 39 P CA -0.186 62.633 63.100 -0.470 0.000 0.776 39 P CB 0.557 31.791 31.700 -0.775 0.000 0.888 40 R N 4.161 124.506 120.500 -0.258 0.000 2.193 40 R HA -0.172 4.170 4.340 0.005 0.000 0.229 40 R C 1.490 177.676 176.300 -0.191 0.000 1.110 40 R CA 1.402 57.320 56.100 -0.303 0.000 0.988 40 R CB -1.030 28.948 30.300 -0.538 0.000 0.871 40 R HN 0.606 nan 8.270 nan 0.000 0.458 41 H N 0.397 119.394 119.070 -0.121 0.000 2.567 41 H HA 0.009 4.568 4.556 0.005 0.000 0.276 41 H C 1.606 177.072 175.328 0.231 0.000 1.016 41 H CA 0.825 56.990 56.048 0.196 0.000 1.186 41 H CB -0.189 29.714 29.762 0.234 0.000 1.351 41 H HN 0.178 nan 8.280 nan 0.000 0.605 42 V N 1.198 121.071 119.914 -0.067 0.000 2.913 42 V HA -0.138 3.984 4.120 0.005 0.000 0.260 42 V C 2.198 178.446 176.094 0.256 0.000 1.098 42 V CA 0.748 63.073 62.300 0.042 0.000 1.121 42 V CB -0.592 31.226 31.823 -0.009 0.000 0.714 42 V HN 0.388 nan 8.190 nan 0.000 0.487 43 L N 0.475 121.881 121.223 0.305 0.000 2.291 43 L HA 0.366 4.709 4.340 0.005 0.000 0.214 43 L C 1.153 178.411 176.870 0.646 0.000 1.120 43 L CA 0.941 55.998 54.840 0.362 0.000 0.799 43 L CB -0.472 41.813 42.059 0.377 0.000 0.925 43 L HN 0.583 nan 8.230 nan 0.000 0.446 44 G N -0.564 108.582 108.800 0.576 0.000 2.351 44 G HA2 -0.076 3.887 3.960 0.005 0.000 0.353 44 G HA3 -0.076 3.887 3.960 0.005 0.000 0.353 44 G C -1.027 173.911 174.900 0.063 0.000 1.358 44 G CA -0.957 44.306 45.100 0.272 0.000 0.995 44 G HN -0.071 nan 8.290 nan 0.000 0.611 45 K N 0.897 121.115 120.400 -0.304 0.000 2.054 45 K HA 0.364 4.686 4.320 0.005 0.000 0.242 45 K C -0.394 175.841 176.600 -0.608 0.000 1.157 45 K CA 0.312 56.438 56.287 -0.269 0.000 1.079 45 K CB -0.226 32.147 32.500 -0.213 0.000 1.331 45 K HN 0.273 nan 8.250 nan 0.000 0.317 46 F N -0.551 119.295 119.950 -0.173 0.000 2.629 46 F HA 0.409 4.938 4.527 0.004 0.000 0.386 46 F C 0.956 176.488 175.800 -0.447 0.000 1.135 46 F CA -0.516 57.136 58.000 -0.581 0.000 1.116 46 F CB 1.411 39.662 39.000 -1.249 0.000 1.426 46 F HN 0.299 nan 8.300 nan 0.000 0.501 47 S N -1.450 114.043 115.700 -0.346 0.000 2.669 47 S HA 0.613 5.085 4.470 0.005 0.000 0.266 47 S C -0.179 174.368 174.600 -0.088 0.000 1.149 47 S CA -0.639 57.532 58.200 -0.048 0.000 0.842 47 S CB 0.704 63.920 63.200 0.028 0.000 1.160 47 S HN 1.705 nan 8.310 nan 0.000 0.487 48 G N 1.597 110.446 108.800 0.082 0.000 2.672 48 G HA2 -0.295 3.668 3.960 0.005 0.000 0.324 48 G HA3 -0.295 3.668 3.960 0.005 0.000 0.324 48 G C -0.077 174.877 174.900 0.090 0.000 1.286 48 G CA 1.012 46.154 45.100 0.070 0.000 1.004 48 G HN 0.987 nan 8.290 nan 0.000 0.548 49 D N 1.189 121.602 120.400 0.023 0.000 2.358 49 D HA 0.146 4.788 4.640 0.005 0.000 0.224 49 D C 2.237 178.509 176.300 -0.046 0.000 1.123 49 D CA 0.381 54.402 54.000 0.035 0.000 0.833 49 D CB 0.333 41.148 40.800 0.025 0.000 0.946 49 D HN 0.649 nan 8.370 nan 0.000 0.505 50 Q N -0.539 119.147 119.800 -0.191 0.000 2.167 50 Q HA -0.128 4.214 4.340 0.005 0.000 0.202 50 Q C 1.590 177.367 176.000 -0.372 0.000 0.970 50 Q CA 0.946 56.558 55.803 -0.319 0.000 0.855 50 Q CB -0.023 28.474 28.738 -0.401 0.000 0.911 50 Q HN 0.411 nan 8.270 nan 0.000 0.438 51 W N 0.850 122.105 121.300 -0.075 0.000 2.290 51 W HA -0.237 4.425 4.660 0.003 0.000 0.328 51 W C 2.470 178.919 176.519 -0.117 0.000 1.272 51 W CA 1.099 58.385 57.345 -0.098 0.000 1.262 51 W CB -1.038 28.415 29.460 -0.012 0.000 1.151 51 W HN 0.239 nan 8.180 nan 0.000 0.473 52 G N 0.022 108.909 108.800 0.145 0.000 2.469 52 G HA2 -0.296 3.667 3.960 0.005 0.000 0.219 52 G HA3 -0.296 3.667 3.960 0.005 0.000 0.219 52 G C 1.112 176.005 174.900 -0.010 0.000 1.150 52 G CA 1.646 46.780 45.100 0.057 0.000 0.763 52 G HN 0.190 nan 8.290 nan 0.000 0.561 53 D N 0.054 120.418 120.400 -0.060 0.000 2.144 53 D HA -0.058 4.585 4.640 0.005 0.000 0.200 53 D C 2.765 178.984 176.300 -0.134 0.000 0.978 53 D CA 0.569 54.515 54.000 -0.091 0.000 0.833 53 D CB -0.353 40.380 40.800 -0.111 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.470 54 V N 1.128 120.900 119.914 -0.237 0.000 2.358 54 V HA -0.199 3.924 4.120 0.005 0.000 0.246 54 V C 2.458 178.479 176.094 -0.122 0.000 1.047 54 V CA 0.956 63.069 62.300 -0.312 0.000 1.035 54 V CB -0.363 31.050 31.823 -0.684 0.000 0.658 54 V HN 0.125 nan 8.190 nan 0.000 0.452 55 L N 0.645 121.838 121.223 -0.049 0.000 2.046 55 L HA -0.158 4.185 4.340 0.005 0.000 0.208 55 L C 2.263 179.140 176.870 0.012 0.000 1.077 55 L CA 1.915 56.758 54.840 0.005 0.000 0.747 55 L CB -1.076 40.993 42.059 0.016 0.000 0.896 55 L HN 0.321 nan 8.230 nan 0.000 0.432 56 N N -0.240 118.457 118.700 -0.005 0.000 2.069 56 N HA -0.191 4.552 4.740 0.005 0.000 0.191 56 N C 1.894 177.412 175.510 0.014 0.000 1.031 56 N CA 1.704 54.756 53.050 0.004 0.000 0.852 56 N CB -0.157 38.327 38.487 -0.006 0.000 1.018 56 N HN 0.411 nan 8.380 nan 0.000 0.423 57 L N 0.688 121.910 121.223 -0.001 0.000 2.201 57 L HA 0.025 4.368 4.340 0.005 0.000 0.212 57 L C 1.132 178.029 176.870 0.045 0.000 1.105 57 L CA 0.070 54.918 54.840 0.013 0.000 0.775 57 L CB -0.424 41.630 42.059 -0.008 0.000 0.913 57 L HN 0.070 nan 8.230 nan 0.000 0.440 58 A N 0.440 123.294 122.820 0.056 0.000 2.425 58 A HA 0.217 4.540 4.320 0.005 0.000 0.242 58 A C -0.092 177.562 177.584 0.116 0.000 1.077 58 A CA -0.103 51.992 52.037 0.096 0.000 0.781 58 A CB 0.099 19.125 19.000 0.043 0.000 1.020 58 A HN 0.277 nan 8.150 nan 0.000 0.494 59 N N 1.048 119.798 118.700 0.083 0.000 2.284 59 N HA 0.167 4.910 4.740 0.005 0.000 0.300 59 N C 0.198 175.801 175.510 0.154 0.000 1.047 59 N CA -0.734 52.382 53.050 0.110 0.000 0.821 59 N CB 1.540 40.088 38.487 0.103 0.000 1.337 59 N HN 0.619 nan 8.380 nan 0.000 0.482 60 N N 1.184 120.052 118.700 0.280 0.000 2.069 60 N HA -0.238 4.505 4.740 0.005 0.000 0.196 60 N C 1.395 177.089 175.510 0.307 0.000 1.024 60 N CA 1.558 54.808 53.050 0.334 0.000 0.869 60 N CB -0.493 38.112 38.487 0.196 0.000 1.035 60 N HN 0.685 nan 8.380 nan 0.000 0.434 61 H N 0.231 119.388 119.070 0.144 0.000 2.545 61 H HA 0.100 4.659 4.556 0.005 0.000 0.282 61 H C 0.711 176.072 175.328 0.056 0.000 1.020 61 H CA 0.701 56.801 56.048 0.087 0.000 1.243 61 H CB -0.283 29.503 29.762 0.041 0.000 1.377 61 H HN 0.387 nan 8.280 nan 0.000 0.581 62 E N 0.231 120.149 120.200 -0.470 0.000 2.481 62 E HA 0.046 4.399 4.350 0.005 0.000 0.195 62 E C -0.524 175.902 176.600 -0.290 0.000 1.047 62 E CA -0.160 55.968 56.400 -0.453 0.000 0.867 62 E CB 0.089 29.478 29.700 -0.518 0.000 0.858 62 E HN 0.313 nan 8.360 nan 0.000 0.513 63 F N 2.094 122.073 119.950 0.049 0.000 2.375 63 F HA 0.169 4.699 4.527 0.004 0.000 0.362 63 F C 0.369 176.167 175.800 -0.003 0.000 1.129 63 F CA -0.463 57.577 58.000 0.068 0.000 1.154 63 F CB 0.638 39.639 39.000 0.002 0.000 1.205 63 F HN -0.242 nan 8.300 nan 0.000 0.513 64 E N 2.985 123.254 120.200 0.115 0.000 2.105 64 E HA 0.402 4.755 4.350 0.005 0.000 0.285 64 E C -0.908 175.707 176.600 0.024 0.000 1.055 64 E CA -0.426 56.001 56.400 0.044 0.000 0.843 64 E CB 1.376 31.080 29.700 0.007 0.000 1.067 64 E HN 0.257 nan 8.360 nan 0.000 0.398 65 V N 4.208 124.106 119.914 -0.028 0.000 2.487 65 V HA 0.372 4.495 4.120 0.005 0.000 0.298 65 V C -0.351 175.668 176.094 -0.125 0.000 1.028 65 V CA -0.824 61.417 62.300 -0.099 0.000 0.860 65 V CB 1.757 33.468 31.823 -0.186 0.000 0.991 65 V HN 0.366 nan 8.190 nan 0.000 0.427 66 V N 3.411 123.260 119.914 -0.107 0.000 2.638 66 V HA 0.530 4.653 4.120 0.005 0.000 0.306 66 V C 0.414 176.459 176.094 -0.081 0.000 1.052 66 V CA -0.565 61.683 62.300 -0.087 0.000 0.885 66 V CB 2.291 34.091 31.823 -0.038 0.000 0.999 66 V HN 0.998 nan 8.190 nan 0.000 0.424 67 T N 1.215 115.725 114.554 -0.074 0.000 2.754 67 T HA 0.214 4.566 4.350 0.005 0.000 0.286 67 T C 0.857 175.571 174.700 0.023 0.000 0.997 67 T CA -0.176 61.919 62.100 -0.009 0.000 0.982 67 T CB 0.825 69.725 68.868 0.053 0.000 1.027 67 T HN 0.623 nan 8.240 nan 0.000 0.529 68 Q N 0.148 119.979 119.800 0.051 0.000 2.297 68 Q HA -0.024 4.319 4.340 0.005 0.000 0.204 68 Q C 1.545 177.571 176.000 0.044 0.000 0.962 68 Q CA 0.910 56.741 55.803 0.047 0.000 0.879 68 Q CB -0.174 28.597 28.738 0.055 0.000 0.947 68 Q HN 0.579 nan 8.270 nan 0.000 0.462 69 N N -0.380 118.351 118.700 0.051 0.000 2.521 69 N HA 0.030 4.772 4.740 0.005 0.000 0.188 69 N C 0.667 176.197 175.510 0.034 0.000 1.146 69 N CA 0.958 54.035 53.050 0.045 0.000 0.893 69 N CB 0.643 39.164 38.487 0.057 0.000 0.975 69 N HN 0.369 nan 8.380 nan 0.000 0.451 70 G N -0.914 107.902 108.800 0.025 0.000 2.141 70 G HA2 -0.254 3.709 3.960 0.005 0.000 0.242 70 G HA3 -0.254 3.709 3.960 0.005 0.000 0.242 70 G C -0.244 174.659 174.900 0.006 0.000 0.982 70 G CA 0.073 45.181 45.100 0.015 0.000 0.662 70 G HN 0.189 nan 8.290 nan 0.000 0.527 71 V N 1.659 121.576 119.914 0.006 0.000 2.461 71 V HA 0.494 4.617 4.120 0.005 0.000 0.275 71 V C 0.939 177.005 176.094 -0.046 0.000 1.047 71 V CA 0.140 62.437 62.300 -0.005 0.000 0.955 71 V CB 1.447 33.281 31.823 0.019 0.000 0.988 71 V HN 0.285 nan 8.190 nan 0.000 0.471 72 T N 7.423 121.951 114.554 -0.043 0.000 2.761 72 T HA 0.473 4.825 4.350 0.005 0.000 0.296 72 T C -0.070 174.574 174.700 -0.093 0.000 0.934 72 T CA -0.070 61.991 62.100 -0.064 0.000 1.091 72 T CB 0.121 68.969 68.868 -0.033 0.000 0.896 72 T HN 0.350 nan 8.240 nan 0.000 0.515 73 L N 4.098 125.223 121.223 -0.163 0.000 2.307 73 L HA 0.460 4.803 4.340 0.005 0.000 0.282 73 L C 0.418 177.214 176.870 -0.125 0.000 1.051 73 L CA -0.957 53.761 54.840 -0.205 0.000 0.804 73 L CB 0.867 42.658 42.059 -0.447 0.000 1.197 73 L HN 0.552 nan 8.230 nan 0.000 0.431 74 N N 0.864 119.519 118.700 -0.075 0.000 2.479 74 N HA 0.370 5.113 4.740 0.005 0.000 0.285 74 N C -0.885 174.604 175.510 -0.035 0.000 1.075 74 N CA -0.457 52.577 53.050 -0.026 0.000 0.967 74 N CB 1.938 40.426 38.487 0.002 0.000 1.137 74 N HN 0.223 nan 8.380 nan 0.000 0.472 75 V N 2.371 122.283 119.914 -0.003 0.000 2.439 75 V HA 0.155 4.278 4.120 0.005 0.000 0.282 75 V C 0.979 177.078 176.094 0.008 0.000 1.039 75 V CA -0.385 61.900 62.300 -0.024 0.000 0.913 75 V CB 1.312 33.127 31.823 -0.014 0.000 0.983 75 V HN 0.672 nan 8.190 nan 0.000 0.460 76 V N 1.473 121.375 119.914 -0.019 0.000 3.432 76 V HA 0.544 4.667 4.120 0.005 0.000 0.298 76 V C 0.285 176.371 176.094 -0.015 0.000 1.464 76 V CA 0.542 62.842 62.300 -0.000 0.000 1.046 76 V CB 0.078 31.902 31.823 0.002 0.000 0.887 76 V HN 0.892 nan 8.190 nan 0.000 0.441 77 S N 0.856 116.526 115.700 -0.051 0.000 2.597 77 S HA 0.730 5.203 4.470 0.005 0.000 0.274 77 S C -1.055 173.461 174.600 -0.140 0.000 1.132 77 S CA -0.723 57.437 58.200 -0.067 0.000 0.835 77 S CB 2.144 65.310 63.200 -0.058 0.000 1.092 77 S HN 0.977 nan 8.310 nan 0.000 0.457 78 R N 0.806 121.221 120.500 -0.142 0.000 2.698 78 R HA 0.877 5.219 4.340 0.005 0.000 0.275 78 R C -0.844 175.359 176.300 -0.162 0.000 1.001 78 R CA -1.034 54.931 56.100 -0.226 0.000 0.896 78 R CB 1.805 31.945 30.300 -0.267 0.000 1.218 78 R HN 1.078 nan 8.270 nan 0.000 0.462 79 R N 1.720 122.107 120.500 -0.188 0.000 2.733 79 R HA 0.534 4.877 4.340 0.005 0.000 0.272 79 R C -1.697 174.518 176.300 -0.143 0.000 1.029 79 R CA -1.060 54.961 56.100 -0.132 0.000 0.888 79 R CB 1.426 31.662 30.300 -0.108 0.000 1.251 79 R HN 0.507 nan 8.270 nan 0.000 0.464 80 L N 0.993 122.158 121.223 -0.097 0.000 2.365 80 L HA 0.594 4.937 4.340 0.005 0.000 0.273 80 L C -0.582 176.244 176.870 -0.073 0.000 1.000 80 L CA -0.862 53.920 54.840 -0.097 0.000 0.819 80 L CB 2.277 44.295 42.059 -0.068 0.000 1.284 80 L HN 0.558 nan 8.230 nan 0.000 0.418 81 K N 2.320 122.673 120.400 -0.079 0.000 2.604 81 K HA 0.523 4.846 4.320 0.005 0.000 0.247 81 K C 0.252 176.811 176.600 -0.069 0.000 0.956 81 K CA -0.038 56.220 56.287 -0.049 0.000 0.896 81 K CB 1.912 34.400 32.500 -0.019 0.000 1.131 81 K HN 0.809 nan 8.250 nan 0.000 0.440 82 G N 2.430 111.196 108.800 -0.057 0.000 2.596 82 G HA2 -0.395 3.567 3.960 0.005 0.000 0.295 82 G HA3 -0.395 3.567 3.960 0.005 0.000 0.295 82 G C 0.505 175.339 174.900 -0.110 0.000 1.240 82 G CA 0.256 45.316 45.100 -0.067 0.000 0.985 82 G HN 0.640 nan 8.290 nan 0.000 0.555 83 A N -0.789 121.944 122.820 -0.145 0.000 2.327 83 A HA 0.592 4.915 4.320 0.005 0.000 0.228 83 A C 0.634 178.114 177.584 -0.173 0.000 1.275 83 A CA 1.206 53.121 52.037 -0.204 0.000 0.875 83 A CB -0.061 18.852 19.000 -0.145 0.000 0.925 83 A HN 1.413 nan 8.150 nan 0.000 0.493 84 V N 0.759 120.583 119.914 -0.150 0.000 2.417 84 V HA 0.332 4.455 4.120 0.005 0.000 0.291 84 V C -0.411 175.585 176.094 -0.164 0.000 1.024 84 V CA -0.684 61.542 62.300 -0.123 0.000 0.861 84 V CB 1.463 33.235 31.823 -0.085 0.000 0.985 84 V HN 0.435 nan 8.190 nan 0.000 0.436 85 L N 6.999 128.099 121.223 -0.205 0.000 2.276 85 L HA 0.595 4.938 4.340 0.005 0.000 0.286 85 L C -0.608 176.074 176.870 -0.313 0.000 1.061 85 L CA 0.361 55.050 54.840 -0.250 0.000 0.807 85 L CB 0.895 42.794 42.059 -0.267 0.000 1.177 85 L HN 0.519 nan 8.230 nan 0.000 0.429 86 I N 6.452 126.812 120.570 -0.351 0.000 2.359 86 I HA 0.345 4.518 4.170 0.005 0.000 0.284 86 I C -0.590 175.280 176.117 -0.411 0.000 1.018 86 I CA -0.072 60.943 61.300 -0.476 0.000 1.173 86 I CB 1.185 38.885 38.000 -0.500 0.000 1.326 86 I HN 0.433 nan 8.210 nan 0.000 0.462 87 L N 5.727 126.697 121.223 -0.422 0.000 2.289 87 L HA 0.494 4.836 4.340 0.005 0.000 0.285 87 L C 0.224 176.933 176.870 -0.269 0.000 1.049 87 L CA -0.544 54.062 54.840 -0.391 0.000 0.804 87 L CB 1.114 42.896 42.059 -0.463 0.000 1.195 87 L HN 0.576 nan 8.230 nan 0.000 0.428 88 Q N 2.265 121.945 119.800 -0.200 0.000 2.256 88 Q HA 0.302 4.645 4.340 0.005 0.000 0.254 88 Q C -0.539 175.413 176.000 -0.079 0.000 0.916 88 Q CA -0.582 55.155 55.803 -0.111 0.000 0.932 88 Q CB 1.415 30.105 28.738 -0.080 0.000 1.207 88 Q HN 0.727 nan 8.270 nan 0.000 0.426 89 T N 0.187 114.729 114.554 -0.021 0.000 2.928 89 T HA 0.527 4.880 4.350 0.005 0.000 0.284 89 T C 0.962 175.686 174.700 0.040 0.000 1.008 89 T CA -0.241 61.851 62.100 -0.013 0.000 1.057 89 T CB 1.633 70.497 68.868 -0.008 0.000 1.018 89 T HN 0.631 nan 8.240 nan 0.000 0.493 90 A N 1.950 124.786 122.820 0.027 0.000 1.902 90 A HA 0.271 4.594 4.320 0.005 0.000 0.217 90 A C 1.275 178.903 177.584 0.073 0.000 1.181 90 A CA 1.411 53.472 52.037 0.039 0.000 0.623 90 A CB -0.933 18.083 19.000 0.027 0.000 0.818 90 A HN 1.380 nan 8.150 nan 0.000 0.443 91 V N -4.496 115.491 119.914 0.121 0.000 2.680 91 V HA 0.841 4.964 4.120 0.005 0.000 0.309 91 V C 0.079 176.348 176.094 0.291 0.000 1.052 91 V CA -1.138 61.259 62.300 0.163 0.000 0.908 91 V CB 0.857 32.770 31.823 0.150 0.000 1.001 91 V HN 0.689 nan 8.190 nan 0.000 0.431 92 A N 2.827 125.754 122.820 0.178 0.000 2.366 92 A HA 0.451 4.773 4.320 0.005 0.000 0.249 92 A C 0.456 177.982 177.584 -0.097 0.000 1.084 92 A CA -0.185 51.907 52.037 0.092 0.000 0.794 92 A CB -0.016 18.978 19.000 -0.011 0.000 1.034 92 A HN 1.129 nan 8.150 nan 0.000 0.491 93 N N 1.034 119.324 118.700 -0.682 0.000 2.415 93 N HA 0.290 5.033 4.740 0.005 0.000 0.250 93 N C 0.947 176.132 175.510 -0.542 0.000 1.127 93 N CA 0.440 52.707 53.050 -1.304 0.000 0.945 93 N CB 0.798 38.072 38.487 -2.021 0.000 1.196 93 N HN 0.593 nan 8.380 nan 0.000 0.499 94 A N 3.799 126.428 122.820 -0.317 0.000 2.084 94 A HA -0.161 4.161 4.320 0.005 0.000 0.221 94 A C 0.838 178.330 177.584 -0.154 0.000 1.161 94 A CA 1.407 53.345 52.037 -0.165 0.000 0.653 94 A CB -0.333 18.616 19.000 -0.084 0.000 0.802 94 A HN 0.829 nan 8.150 nan 0.000 0.457 95 E N -0.067 120.013 120.200 -0.201 0.000 3.269 95 E HA 0.235 4.587 4.350 0.005 0.000 0.221 95 E C -0.957 175.553 176.600 -0.150 0.000 1.113 95 E CA -0.456 55.862 56.400 -0.137 0.000 1.385 95 E CB -0.257 29.388 29.700 -0.092 0.000 1.345 95 E HN 0.135 nan 8.360 nan 0.000 0.435 96 T N 3.725 118.181 114.554 -0.163 0.000 2.884 96 T HA 0.255 4.608 4.350 0.005 0.000 0.298 96 T C -1.734 172.966 174.700 -0.001 0.000 0.998 96 T CA -0.799 61.236 62.100 -0.109 0.000 1.124 96 T CB 1.050 69.868 68.868 -0.083 0.000 0.931 96 T HN 0.347 nan 8.240 nan 0.000 0.531 97 P HA 0.389 nan 4.420 nan 0.000 0.287 97 P C -0.791 176.601 177.300 0.153 0.000 1.296 97 P CA -0.907 62.237 63.100 0.073 0.000 0.811 97 P CB 1.085 32.814 31.700 0.050 0.000 1.211 98 K N 0.384 120.816 120.400 0.054 0.000 2.379 98 K HA 0.241 4.564 4.320 0.005 0.000 0.284 98 K C -0.248 176.376 176.600 0.041 0.000 1.044 98 K CA 0.239 56.514 56.287 -0.021 0.000 0.974 98 K CB -0.045 32.419 32.500 -0.060 0.000 0.962 98 K HN 0.488 nan 8.250 nan 0.000 0.474 99 Y N -0.220 120.040 120.300 -0.067 0.000 2.677 99 Y HA 0.663 5.215 4.550 0.004 0.000 0.334 99 Y C -1.159 174.676 175.900 -0.108 0.000 1.154 99 Y CA -1.444 56.621 58.100 -0.058 0.000 1.070 99 Y CB 1.569 40.131 38.460 0.170 0.000 1.294 99 Y HN 0.373 nan 8.280 nan 0.000 0.475 100 K N 1.205 121.679 120.400 0.123 0.000 2.557 100 K HA 0.455 4.778 4.320 0.005 0.000 0.261 100 K C -2.314 174.427 176.600 0.235 0.000 0.932 100 K CA -0.564 55.711 56.287 -0.021 0.000 0.829 100 K CB 1.717 34.158 32.500 -0.098 0.000 1.358 100 K HN 0.788 nan 8.250 nan 0.000 0.430 101 F N 3.811 123.790 119.950 0.049 0.000 2.411 101 F HA 0.414 4.944 4.527 0.004 0.000 0.355 101 F C -0.021 175.739 175.800 -0.067 0.000 1.117 101 F CA -1.031 56.963 58.000 -0.010 0.000 1.139 101 F CB 1.526 40.517 39.000 -0.015 0.000 1.120 101 F HN 0.023 nan 8.300 nan 0.000 0.493 102 V N 3.170 123.108 119.914 0.040 0.000 2.962 102 V HA 0.346 4.468 4.120 0.005 0.000 0.313 102 V C -0.479 175.751 176.094 0.226 0.000 1.099 102 V CA -1.307 61.033 62.300 0.067 0.000 0.971 102 V CB 2.222 34.036 31.823 -0.014 0.000 1.028 102 V HN 0.580 nan 8.190 nan 0.000 0.430 103 K N 1.879 122.443 120.400 0.273 0.000 2.201 103 K HA 0.734 5.057 4.320 0.005 0.000 0.278 103 K C -0.078 176.795 176.600 0.454 0.000 1.027 103 K CA -0.284 56.205 56.287 0.336 0.000 0.909 103 K CB 1.366 33.976 32.500 0.184 0.000 1.062 103 K HN 0.972 nan 8.250 nan 0.000 0.465 104 A N 4.211 127.370 122.820 0.566 0.000 2.354 104 A HA 0.280 4.603 4.320 0.005 0.000 0.269 104 A C -0.370 177.355 177.584 0.235 0.000 1.109 104 A CA -0.618 51.596 52.037 0.294 0.000 0.800 104 A CB 0.344 19.418 19.000 0.124 0.000 1.045 104 A HN 0.832 nan 8.150 nan 0.000 0.489 105 N N -0.326 118.441 118.700 0.111 0.000 2.538 105 N HA 0.253 4.995 4.740 0.005 0.000 0.292 105 N C -0.376 175.145 175.510 0.018 0.000 1.262 105 N CA -0.403 52.697 53.050 0.083 0.000 0.976 105 N CB 0.861 39.383 38.487 0.058 0.000 1.161 105 N HN 0.684 nan 8.380 nan 0.000 0.598 106 C N -0.206 119.101 119.300 0.013 0.000 2.637 106 C HA 0.444 4.907 4.460 0.005 0.000 0.418 106 C C 1.664 176.630 174.990 -0.041 0.000 1.319 106 C CA 1.307 60.313 59.018 -0.020 0.000 1.949 106 C CB -1.212 26.527 27.740 -0.001 0.000 2.639 106 C HN 0.929 nan 8.230 nan 0.000 0.594 107 G N 4.731 113.485 108.800 -0.077 0.000 2.336 107 G HA2 -0.198 3.765 3.960 0.005 0.000 0.233 107 G HA3 -0.198 3.765 3.960 0.005 0.000 0.233 107 G C -0.133 174.699 174.900 -0.115 0.000 1.053 107 G CA 0.369 45.420 45.100 -0.081 0.000 0.625 107 G HN 0.753 nan 8.290 nan 0.000 0.511 108 D N 1.275 121.606 120.400 -0.114 0.000 2.533 108 D HA 0.463 5.105 4.640 0.005 0.000 0.236 108 D C 0.444 176.590 176.300 -0.257 0.000 1.137 108 D CA 1.176 55.089 54.000 -0.146 0.000 0.867 108 D CB 1.330 42.053 40.800 -0.130 0.000 1.170 108 D HN 0.330 nan 8.370 nan 0.000 0.474 109 S N 1.390 116.937 115.700 -0.255 0.000 2.537 109 S HA 0.816 5.288 4.470 0.005 0.000 0.301 109 S C -1.045 173.372 174.600 -0.305 0.000 1.092 109 S CA -0.711 57.261 58.200 -0.379 0.000 1.048 109 S CB 0.316 63.373 63.200 -0.239 0.000 1.053 109 S HN 0.349 nan 8.310 nan 0.000 0.501 110 F N -0.578 119.202 119.950 -0.283 0.000 2.779 110 F HA 0.616 5.145 4.527 0.004 0.000 0.316 110 F C -0.734 174.905 175.800 -0.269 0.000 1.164 110 F CA -1.055 56.780 58.000 -0.275 0.000 0.924 110 F CB 0.740 39.563 39.000 -0.294 0.000 1.348 110 F HN 0.315 nan 8.300 nan 0.000 0.467 111 T N 3.181 117.697 114.554 -0.063 0.000 2.837 111 T HA 0.568 4.920 4.350 0.005 0.000 0.285 111 T C -0.409 174.237 174.700 -0.091 0.000 0.984 111 T CA -0.310 61.624 62.100 -0.276 0.000 1.049 111 T CB 0.910 69.372 68.868 -0.676 0.000 0.947 111 T HN 0.384 nan 8.240 nan 0.000 0.472 112 I N 2.762 123.240 120.570 -0.153 0.000 2.336 112 I HA 0.404 4.577 4.170 0.005 0.000 0.292 112 I C 0.523 176.574 176.117 -0.110 0.000 0.991 112 I CA -1.025 60.210 61.300 -0.107 0.000 1.227 112 I CB 1.040 38.739 38.000 -0.501 0.000 1.366 112 I HN 0.704 nan 8.210 nan 0.000 0.466 113 A N 6.179 129.099 122.820 0.167 0.000 2.910 113 A HA 0.187 4.509 4.320 0.005 0.000 0.316 113 A C 0.272 177.898 177.584 0.070 0.000 1.493 113 A CA -0.369 51.761 52.037 0.155 0.000 1.150 113 A CB -0.308 18.823 19.000 0.218 0.000 1.159 113 A HN 0.805 nan 8.150 nan 0.000 0.526 114 C N 3.311 122.616 119.300 0.008 0.000 2.662 114 C HA 0.427 4.889 4.460 0.005 0.000 0.402 114 C C 0.675 175.615 174.990 -0.082 0.000 1.397 114 C CA 0.265 59.322 59.018 0.064 0.000 1.575 114 C CB -2.028 25.820 27.740 0.181 0.000 2.406 114 C HN 0.740 nan 8.230 nan 0.000 0.609 115 S N 4.915 120.465 115.700 -0.250 0.000 2.536 115 S HA 0.763 5.235 4.470 0.005 0.000 0.298 115 S C -1.510 172.744 174.600 -0.576 0.000 1.083 115 S CA -0.371 57.661 58.200 -0.279 0.000 0.995 115 S CB 1.372 64.505 63.200 -0.112 0.000 1.058 115 S HN 0.693 nan 8.310 nan 0.000 0.488 116 Y N -0.083 120.268 120.300 0.085 0.000 2.354 116 Y HA 0.545 5.098 4.550 0.005 0.000 0.330 116 Y C 0.815 176.746 175.900 0.052 0.000 1.011 116 Y CA -0.511 57.633 58.100 0.074 0.000 1.099 116 Y CB 1.675 40.185 38.460 0.085 0.000 1.179 116 Y HN 1.016 nan 8.280 nan 0.000 0.442 117 G N 1.445 110.348 108.800 0.171 0.000 2.225 117 G HA2 0.018 3.981 3.960 0.005 0.000 0.267 117 G HA3 0.018 3.981 3.960 0.005 0.000 0.267 117 G C 1.068 176.006 174.900 0.063 0.000 1.024 117 G CA 0.847 46.008 45.100 0.103 0.000 0.784 117 G HN 1.973 nan 8.290 nan 0.000 0.507 118 G N -2.806 106.018 108.800 0.040 0.000 2.176 118 G HA2 -0.053 3.909 3.960 0.005 0.000 0.253 118 G HA3 -0.053 3.909 3.960 0.005 0.000 0.253 118 G C 0.303 175.224 174.900 0.036 0.000 0.979 118 G CA 0.868 45.981 45.100 0.022 0.000 0.641 118 G HN 1.670 nan 8.290 nan 0.000 0.530 119 T N 0.795 115.384 114.554 0.058 0.000 2.797 119 T HA 0.542 4.894 4.350 0.005 0.000 0.279 119 T C 0.304 175.044 174.700 0.067 0.000 0.991 119 T CA -0.386 61.754 62.100 0.067 0.000 0.979 119 T CB 2.457 71.377 68.868 0.088 0.000 0.943 119 T HN 0.436 nan 8.240 nan 0.000 0.444 120 V N 5.184 125.132 119.914 0.058 0.000 2.439 120 V HA 0.103 4.226 4.120 0.005 0.000 0.271 120 V C 1.237 177.388 176.094 0.096 0.000 1.040 120 V CA -0.046 62.291 62.300 0.061 0.000 1.002 120 V CB -0.058 31.799 31.823 0.057 0.000 1.000 120 V HN 0.879 nan 8.190 nan 0.000 0.477 121 I N 2.176 122.823 120.570 0.129 0.000 3.941 121 I HA 0.682 4.854 4.170 0.005 0.000 0.321 121 I C 0.847 177.060 176.117 0.159 0.000 1.284 121 I CA 0.471 61.873 61.300 0.170 0.000 1.226 121 I CB -0.011 38.154 38.000 0.275 0.000 1.045 121 I HN 0.556 nan 8.210 nan 0.000 0.420 122 G N 0.571 109.459 108.800 0.147 0.000 2.523 122 G HA2 0.657 4.620 3.960 0.005 0.000 0.291 122 G HA3 0.657 4.620 3.960 0.005 0.000 0.291 122 G C -1.942 173.024 174.900 0.110 0.000 1.450 122 G CA -0.777 44.413 45.100 0.150 0.000 0.790 122 G HN 0.108 nan 8.290 nan 0.000 0.496 123 L N -0.123 121.166 121.223 0.110 0.000 2.350 123 L HA 0.848 5.191 4.340 0.005 0.000 0.260 123 L C -1.077 175.842 176.870 0.081 0.000 1.015 123 L CA -1.194 53.654 54.840 0.015 0.000 0.821 123 L CB 2.652 44.747 42.059 0.060 0.000 1.370 123 L HN 0.868 nan 8.230 nan 0.000 0.416 124 Y N 0.228 120.520 120.300 -0.015 0.000 2.583 124 Y HA 0.575 5.127 4.550 0.004 0.000 0.330 124 Y C -3.231 172.600 175.900 -0.114 0.000 1.185 124 Y CA -2.234 55.824 58.100 -0.071 0.000 1.107 124 Y CB 0.618 39.018 38.460 -0.100 0.000 1.344 124 Y HN 0.241 nan 8.280 nan 0.000 0.463 125 P HA 0.539 nan 4.420 nan 0.000 0.281 125 P C -0.844 176.393 177.300 -0.105 0.000 1.249 125 P CA -0.299 62.751 63.100 -0.083 0.000 0.810 125 P CB 2.563 34.209 31.700 -0.091 0.000 1.008 126 V N -2.065 117.653 119.914 -0.327 0.000 3.216 126 V HA 0.825 4.948 4.120 0.005 0.000 0.302 126 V C -0.679 175.028 176.094 -0.646 0.000 1.286 126 V CA -0.864 61.190 62.300 -0.411 0.000 1.048 126 V CB 1.521 33.091 31.823 -0.421 0.000 1.081 126 V HN 0.759 nan 8.190 nan 0.000 0.442 127 T N -0.053 114.191 114.554 -0.517 0.000 2.863 127 T HA 0.679 5.032 4.350 0.005 0.000 0.285 127 T C -0.386 174.049 174.700 -0.441 0.000 1.009 127 T CA -0.555 61.248 62.100 -0.496 0.000 0.989 127 T CB 1.596 70.287 68.868 -0.294 0.000 1.004 127 T HN 1.274 nan 8.240 nan 0.000 0.455 128 M N 4.271 123.633 119.600 -0.397 0.000 2.266 128 M HA 0.311 4.793 4.480 0.005 0.000 0.340 128 M C 0.221 176.420 176.300 -0.169 0.000 1.486 128 M CA -0.802 54.336 55.300 -0.272 0.000 1.209 128 M CB -0.457 32.015 32.600 -0.214 0.000 1.714 128 M HN 0.499 nan 8.290 nan 0.000 0.459 129 R N 2.324 122.745 120.500 -0.131 0.000 2.893 129 R HA 0.140 4.483 4.340 0.005 0.000 0.279 129 R C 1.439 177.719 176.300 -0.034 0.000 1.076 129 R CA 0.582 56.637 56.100 -0.076 0.000 1.203 129 R CB -0.853 29.421 30.300 -0.043 0.000 1.137 129 R HN 0.867 nan 8.270 nan 0.000 0.541 130 S N 0.240 115.929 115.700 -0.019 0.000 2.406 130 S HA -0.148 4.325 4.470 0.005 0.000 0.228 130 S C 0.978 175.606 174.600 0.047 0.000 1.020 130 S CA 0.959 59.163 58.200 0.007 0.000 0.965 130 S CB -0.283 62.912 63.200 -0.008 0.000 0.798 130 S HN 0.686 nan 8.310 nan 0.000 0.488 131 N N 1.383 120.125 118.700 0.070 0.000 2.362 131 N HA 0.286 5.028 4.740 0.005 0.000 0.211 131 N C 1.075 176.687 175.510 0.170 0.000 1.170 131 N CA 0.339 53.483 53.050 0.155 0.000 0.828 131 N CB -0.644 37.951 38.487 0.180 0.000 1.034 131 N HN 0.550 nan 8.380 nan 0.000 0.475 132 G N -0.705 108.143 108.800 0.080 0.000 2.166 132 G HA2 -0.336 3.626 3.960 0.005 0.000 0.260 132 G HA3 -0.336 3.626 3.960 0.005 0.000 0.260 132 G C 0.280 175.237 174.900 0.094 0.000 0.986 132 G CA 1.084 46.216 45.100 0.055 0.000 0.683 132 G HN 0.845 nan 8.290 nan 0.000 0.527 133 T N -1.673 112.959 114.554 0.130 0.000 2.889 133 T HA 0.833 5.185 4.350 0.005 0.000 0.278 133 T C 0.260 174.994 174.700 0.056 0.000 0.995 133 T CA -0.360 61.852 62.100 0.187 0.000 0.966 133 T CB 2.431 71.445 68.868 0.242 0.000 1.237 133 T HN 1.424 nan 8.240 nan 0.000 0.591 134 I N -2.619 117.999 120.570 0.079 0.000 3.006 134 I HA 0.647 4.820 4.170 0.005 0.000 0.306 134 I C -1.099 175.037 176.117 0.031 0.000 1.250 134 I CA -1.693 59.578 61.300 -0.047 0.000 0.996 134 I CB 2.442 40.322 38.000 -0.199 0.000 1.261 134 I HN 0.552 nan 8.210 nan 0.000 0.442 135 R N 3.357 123.823 120.500 -0.056 0.000 2.215 135 R HA 0.807 5.150 4.340 0.005 0.000 0.337 135 R C -0.419 175.789 176.300 -0.154 0.000 1.010 135 R CA -0.436 55.639 56.100 -0.042 0.000 0.871 135 R CB 1.457 31.705 30.300 -0.087 0.000 1.134 135 R HN 0.859 nan 8.270 nan 0.000 0.477 136 A N 1.513 124.202 122.820 -0.219 0.000 2.548 136 A HA 0.628 4.951 4.320 0.005 0.000 0.262 136 A C -0.435 176.749 177.584 -0.666 0.000 1.271 136 A CA -0.632 51.042 52.037 -0.604 0.000 0.839 136 A CB 1.913 20.251 19.000 -1.103 0.000 1.381 136 A HN 0.441 nan 8.150 nan 0.000 0.468 137 S N -0.105 115.049 115.700 -0.910 0.000 2.300 137 S HA 0.576 5.048 4.470 0.005 0.000 0.172 137 S C -1.444 172.993 174.600 -0.270 0.000 1.484 137 S CA -0.459 57.439 58.200 -0.502 0.000 1.265 137 S CB -0.876 62.006 63.200 -0.531 0.000 1.313 137 S HN 0.365 nan 8.310 nan 0.000 0.387 138 F N 1.667 121.575 119.950 -0.070 0.000 2.378 138 F HA 0.664 5.194 4.527 0.004 0.000 0.325 138 F C 0.495 176.461 175.800 0.277 0.000 1.097 138 F CA -0.998 57.052 58.000 0.083 0.000 1.079 138 F CB 0.861 39.786 39.000 -0.125 0.000 1.240 138 F HN 0.207 nan 8.300 nan 0.000 0.519 139 L N 0.707 122.315 121.223 0.642 0.000 2.303 139 L HA 0.676 5.019 4.340 0.005 0.000 0.256 139 L C -0.301 176.850 176.870 0.469 0.000 1.034 139 L CA -1.814 53.300 54.840 0.457 0.000 0.832 139 L CB 1.659 43.878 42.059 0.267 0.000 1.403 139 L HN 0.647 nan 8.230 nan 0.000 0.419 140 A N 0.341 123.335 122.820 0.290 0.000 2.563 140 A HA 0.380 4.703 4.320 0.005 0.000 0.256 140 A C 1.069 178.836 177.584 0.305 0.000 1.056 140 A CA 1.155 53.339 52.037 0.245 0.000 0.775 140 A CB -0.846 18.243 19.000 0.148 0.000 0.973 140 A HN 1.187 nan 8.150 nan 0.000 0.516 141 G N 1.104 110.084 108.800 0.300 0.000 2.218 141 G HA2 0.037 3.999 3.960 0.005 0.000 0.216 141 G HA3 0.037 3.999 3.960 0.005 0.000 0.216 141 G C 1.172 176.224 174.900 0.253 0.000 0.994 141 G CA 0.801 46.081 45.100 0.301 0.000 0.637 141 G HN 1.954 nan 8.290 nan 0.000 0.505 142 A N -0.076 122.902 122.820 0.263 0.000 2.067 142 A HA 0.298 4.620 4.320 0.005 0.000 0.219 142 A C 1.689 179.204 177.584 -0.116 0.000 1.158 142 A CA 1.373 53.359 52.037 -0.085 0.000 0.661 142 A CB -0.635 18.410 19.000 0.075 0.000 0.801 142 A HN 1.169 nan 8.150 nan 0.000 0.452 143 C N -0.121 119.187 119.300 0.012 0.000 2.465 143 C HA 0.380 4.843 4.460 0.005 0.000 0.402 143 C C 1.876 176.746 174.990 -0.200 0.000 1.448 143 C CA 1.042 59.995 59.018 -0.108 0.000 1.589 143 C CB -0.856 26.869 27.740 -0.026 0.000 2.535 143 C HN 1.175 nan 8.230 nan 0.000 0.600 144 G N 2.964 111.585 108.800 -0.298 0.000 2.238 144 G HA2 -0.197 3.765 3.960 0.005 0.000 0.217 144 G HA3 -0.197 3.765 3.960 0.005 0.000 0.217 144 G C 0.269 175.043 174.900 -0.210 0.000 0.996 144 G CA 0.131 45.057 45.100 -0.290 0.000 0.632 144 G HN 0.760 nan 8.290 nan 0.000 0.503 145 S N 0.561 116.157 115.700 -0.174 0.000 2.558 145 S HA 0.437 4.910 4.470 0.005 0.000 0.288 145 S C 0.767 175.389 174.600 0.036 0.000 1.318 145 S CA 0.333 58.491 58.200 -0.071 0.000 1.056 145 S CB 1.474 64.632 63.200 -0.070 0.000 0.853 145 S HN 1.585 nan 8.310 nan 0.000 0.505 146 V N 0.688 120.673 119.914 0.118 0.000 2.850 146 V HA 0.991 5.114 4.120 0.005 0.000 0.315 146 V C 0.446 176.801 176.094 0.435 0.000 1.064 146 V CA -0.876 61.558 62.300 0.223 0.000 0.979 146 V CB 1.418 33.334 31.823 0.154 0.000 1.039 146 V HN 0.822 nan 8.190 nan 0.000 0.452 147 G N 2.204 111.284 108.800 0.467 0.000 2.415 147 G HA2 0.806 4.768 3.960 0.005 0.000 0.327 147 G HA3 0.806 4.768 3.960 0.005 0.000 0.327 147 G C -1.200 173.911 174.900 0.351 0.000 1.182 147 G CA -0.522 44.817 45.100 0.399 0.000 0.924 147 G HN 1.516 nan 8.290 nan 0.000 0.470 148 F N 0.803 120.885 119.950 0.220 0.000 2.877 148 F HA 0.791 5.321 4.527 0.004 0.000 0.319 148 F C -1.269 174.687 175.800 0.260 0.000 1.174 148 F CA -1.377 56.716 58.000 0.155 0.000 0.903 148 F CB 1.634 40.578 39.000 -0.095 0.000 1.357 148 F HN 0.685 nan 8.300 nan 0.000 0.472 149 N N -0.010 118.771 118.700 0.136 0.000 3.116 149 N HA 0.599 5.342 4.740 0.005 0.000 0.244 149 N C -2.323 173.294 175.510 0.178 0.000 1.485 149 N CA -0.657 52.422 53.050 0.049 0.000 0.884 149 N CB 1.678 40.270 38.487 0.174 0.000 1.415 149 N HN 0.691 nan 8.380 nan 0.000 0.524 150 I N -0.197 120.450 120.570 0.128 0.000 2.418 150 I HA 0.417 4.590 4.170 0.005 0.000 0.287 150 I C -0.640 175.521 176.117 0.073 0.000 1.008 150 I CA -0.143 61.216 61.300 0.098 0.000 1.104 150 I CB 1.647 39.712 38.000 0.108 0.000 1.264 150 I HN 0.494 nan 8.210 nan 0.000 0.438 151 E N 5.445 125.677 120.200 0.054 0.000 2.260 151 E HA 0.437 4.790 4.350 0.005 0.000 0.266 151 E C -0.850 175.767 176.600 0.030 0.000 0.887 151 E CA -0.898 55.533 56.400 0.052 0.000 0.777 151 E CB 1.456 31.199 29.700 0.072 0.000 1.205 151 E HN 0.384 nan 8.360 nan 0.000 0.414 152 K N 1.455 121.872 120.400 0.028 0.000 3.077 152 K HA -0.274 4.049 4.320 0.005 0.000 0.264 152 K C 0.624 177.227 176.600 0.005 0.000 1.008 152 K CA 0.574 56.870 56.287 0.016 0.000 0.740 152 K CB -1.613 30.895 32.500 0.013 0.000 1.273 152 K HN 1.070 nan 8.250 nan 0.000 0.477 153 G N -1.411 107.394 108.800 0.008 0.000 2.155 153 G HA2 -0.315 3.648 3.960 0.005 0.000 0.257 153 G HA3 -0.315 3.648 3.960 0.005 0.000 0.257 153 G C 0.097 174.990 174.900 -0.012 0.000 0.983 153 G CA 0.215 45.315 45.100 0.000 0.000 0.676 153 G HN 0.303 nan 8.290 nan 0.000 0.528 154 V N 0.650 120.554 119.914 -0.017 0.000 2.495 154 V HA 0.562 4.684 4.120 0.005 0.000 0.298 154 V C 0.696 176.757 176.094 -0.055 0.000 1.031 154 V CA -0.934 61.343 62.300 -0.039 0.000 0.871 154 V CB 1.996 33.787 31.823 -0.053 0.000 0.988 154 V HN 0.225 nan 8.190 nan 0.000 0.432 155 V N 4.827 124.688 119.914 -0.090 0.000 2.555 155 V HA 0.268 4.391 4.120 0.005 0.000 0.286 155 V C 0.181 176.072 176.094 -0.337 0.000 1.044 155 V CA -0.355 61.804 62.300 -0.234 0.000 1.026 155 V CB 0.967 32.540 31.823 -0.417 0.000 0.981 155 V HN 0.839 nan 8.190 nan 0.000 0.480 156 N N 4.197 122.672 118.700 -0.375 0.000 2.476 156 N HA 0.440 5.183 4.740 0.005 0.000 0.257 156 N C -1.052 174.031 175.510 -0.710 0.000 0.970 156 N CA -0.268 52.476 53.050 -0.509 0.000 0.938 156 N CB 1.367 39.532 38.487 -0.537 0.000 1.144 156 N HN 0.425 nan 8.380 nan 0.000 0.500 157 F N 2.042 121.814 119.950 -0.297 0.000 2.391 157 F HA 0.356 4.885 4.527 0.004 0.000 0.359 157 F C 0.986 176.528 175.800 -0.431 0.000 1.122 157 F CA -0.656 57.201 58.000 -0.238 0.000 1.120 157 F CB 0.475 39.411 39.000 -0.107 0.000 1.142 157 F HN 0.438 nan 8.300 nan 0.000 0.483 158 F N 1.209 121.155 119.950 -0.006 0.000 2.602 158 F HA 0.196 4.725 4.527 0.004 0.000 0.284 158 F C -0.035 175.783 175.800 0.030 0.000 1.111 158 F CA -0.410 57.527 58.000 -0.105 0.000 1.405 158 F CB 0.150 38.840 39.000 -0.517 0.000 1.121 158 F HN 0.317 nan 8.300 nan 0.000 0.603 159 Y N 0.503 120.793 120.300 -0.017 0.000 2.562 159 Y HA 0.629 5.181 4.550 0.004 0.000 0.345 159 Y C -1.260 174.674 175.900 0.057 0.000 1.045 159 Y CA -1.983 56.171 58.100 0.089 0.000 1.028 159 Y CB 1.932 40.440 38.460 0.080 0.000 1.297 159 Y HN -0.107 nan 8.280 nan 0.000 0.463 160 M N 5.309 124.569 119.600 -0.567 0.000 2.213 160 M HA 0.307 4.790 4.480 0.005 0.000 0.286 160 M C -2.048 173.730 176.300 -0.870 0.000 1.008 160 M CA -0.681 54.304 55.300 -0.526 0.000 0.937 160 M CB 0.863 33.220 32.600 -0.406 0.000 1.600 160 M HN 0.910 nan 8.290 nan 0.000 0.450 161 H N 3.523 122.188 119.070 -0.676 0.000 2.929 161 H HA 0.220 4.779 4.556 0.004 0.000 0.317 161 H C -0.183 174.933 175.328 -0.353 0.000 1.031 161 H CA 1.180 56.976 56.048 -0.420 0.000 1.466 161 H CB 0.544 30.048 29.762 -0.430 0.000 1.482 161 H HN 0.714 nan 8.280 nan 0.000 0.561 162 H N 4.455 123.184 119.070 -0.568 0.000 2.426 162 H HA 0.186 4.746 4.556 0.005 0.000 0.286 162 H C 0.206 175.340 175.328 -0.322 0.000 0.990 162 H CA 0.921 56.791 56.048 -0.296 0.000 1.237 162 H CB 0.867 30.565 29.762 -0.106 0.000 1.466 162 H HN 0.547 nan 8.280 nan 0.000 0.525 163 L N -1.364 119.782 121.223 -0.128 0.000 2.720 163 L HA 0.480 4.823 4.340 0.005 0.000 0.261 163 L C -1.058 176.028 176.870 0.360 0.000 1.046 163 L CA -0.981 53.887 54.840 0.046 0.000 0.886 163 L CB 3.150 45.252 42.059 0.072 0.000 1.493 163 L HN -0.174 nan 8.230 nan 0.000 0.407 164 E N 1.762 122.128 120.200 0.276 0.000 2.115 164 E HA 0.444 4.797 4.350 0.005 0.000 0.282 164 E C -1.502 175.124 176.600 0.043 0.000 0.987 164 E CA -0.660 55.808 56.400 0.112 0.000 0.797 164 E CB 1.418 31.152 29.700 0.056 0.000 1.086 164 E HN 0.612 nan 8.360 nan 0.000 0.397 165 L N 6.621 127.861 121.223 0.027 0.000 2.292 165 L HA 0.340 4.683 4.340 0.005 0.000 0.284 165 L C -2.042 174.811 176.870 -0.029 0.000 1.065 165 L CA -2.127 52.730 54.840 0.029 0.000 0.806 165 L CB 1.132 43.237 42.059 0.077 0.000 1.175 165 L HN 0.445 nan 8.230 nan 0.000 0.431 166 P HA -0.112 nan 4.420 nan 0.000 0.269 166 P C -0.655 176.624 177.300 -0.035 0.000 1.200 166 P CA 0.314 63.398 63.100 -0.027 0.000 0.779 166 P CB 0.189 31.877 31.700 -0.020 0.000 0.841 167 N N 0.791 119.473 118.700 -0.029 0.000 2.725 167 N HA -0.078 4.665 4.740 0.005 0.000 0.256 167 N C 0.290 175.786 175.510 -0.023 0.000 1.087 167 N CA 0.892 53.929 53.050 -0.022 0.000 0.690 167 N CB -1.692 36.783 38.487 -0.019 0.000 0.891 167 N HN 0.635 nan 8.380 nan 0.000 0.553 168 A N -1.915 120.891 122.820 -0.024 0.000 2.979 168 A HA -0.260 4.063 4.320 0.005 0.000 0.260 168 A C 0.209 177.819 177.584 0.044 0.000 1.282 168 A CA 1.416 53.468 52.037 0.025 0.000 0.971 168 A CB -1.693 17.316 19.000 0.015 0.000 1.124 168 A HN 0.426 nan 8.150 nan 0.000 0.826 169 L N -0.996 120.193 121.223 -0.057 0.000 2.334 169 L HA 0.785 5.128 4.340 0.005 0.000 0.272 169 L C 0.202 177.007 176.870 -0.109 0.000 1.020 169 L CA -0.811 54.048 54.840 0.032 0.000 0.812 169 L CB 1.686 43.777 42.059 0.054 0.000 1.264 169 L HN 0.486 nan 8.230 nan 0.000 0.439 170 H N -0.589 118.649 119.070 0.279 0.000 2.980 170 H HA 0.658 5.216 4.556 0.005 0.000 0.367 170 H C -0.978 174.666 175.328 0.527 0.000 1.206 170 H CA -0.540 55.791 56.048 0.472 0.000 1.126 170 H CB 2.267 32.380 29.762 0.584 0.000 1.838 170 H HN 0.486 nan 8.280 nan 0.000 0.552 171 T N -0.030 114.984 114.554 0.767 0.000 2.883 171 T HA 0.806 5.158 4.350 0.005 0.000 0.296 171 T C 0.009 175.144 174.700 0.724 0.000 1.117 171 T CA -0.520 62.019 62.100 0.731 0.000 1.006 171 T CB 2.319 71.587 68.868 0.666 0.000 1.191 171 T HN 0.880 nan 8.240 nan 0.000 0.508 172 G N 0.331 109.466 108.800 0.559 0.000 2.561 172 G HA2 0.667 4.630 3.960 0.005 0.000 0.310 172 G HA3 0.667 4.630 3.960 0.005 0.000 0.310 172 G C -0.790 173.932 174.900 -0.297 0.000 1.292 172 G CA -0.163 44.920 45.100 -0.028 0.000 0.811 172 G HN 0.990 nan 8.290 nan 0.000 0.482 173 T N -1.761 112.481 114.554 -0.520 0.000 2.919 173 T HA 0.698 5.050 4.350 0.005 0.000 0.282 173 T C -0.260 174.278 174.700 -0.269 0.000 1.020 173 T CA -0.051 61.719 62.100 -0.551 0.000 0.994 173 T CB 1.947 70.384 68.868 -0.719 0.000 1.180 173 T HN 0.772 nan 8.240 nan 0.000 0.566 174 D N 0.010 120.182 120.400 -0.381 0.000 2.507 174 D HA 0.192 4.834 4.640 0.005 0.000 0.280 174 D C 0.731 176.846 176.300 -0.308 0.000 1.219 174 D CA -0.900 52.969 54.000 -0.218 0.000 1.085 174 D CB 0.437 41.077 40.800 -0.267 0.000 1.134 174 D HN 0.396 nan 8.370 nan 0.000 0.583 175 L N -0.892 120.079 121.223 -0.421 0.000 2.611 175 L HA 0.075 4.418 4.340 0.005 0.000 0.229 175 L C 1.844 178.411 176.870 -0.505 0.000 1.137 175 L CA 0.184 54.576 54.840 -0.747 0.000 0.901 175 L CB -0.138 40.893 42.059 -1.714 0.000 1.098 175 L HN 0.214 nan 8.230 nan 0.000 0.456 176 M N -1.303 118.153 119.600 -0.241 0.000 2.502 176 M HA 0.315 4.797 4.480 0.005 0.000 0.243 176 M C 1.642 177.883 176.300 -0.098 0.000 1.130 176 M CA 0.765 56.021 55.300 -0.073 0.000 1.055 176 M CB -0.416 32.170 32.600 -0.023 0.000 1.457 176 M HN 0.296 nan 8.290 nan 0.000 0.488 177 G N 0.990 109.682 108.800 -0.180 0.000 2.179 177 G HA2 -0.224 3.739 3.960 0.005 0.000 0.220 177 G HA3 -0.224 3.739 3.960 0.005 0.000 0.220 177 G C 0.109 174.872 174.900 -0.230 0.000 0.990 177 G CA 0.213 45.196 45.100 -0.194 0.000 0.646 177 G HN 0.496 nan 8.290 nan 0.000 0.517 178 E N 0.510 120.575 120.200 -0.225 0.000 2.180 178 E HA 0.526 4.879 4.350 0.005 0.000 0.283 178 E C -0.013 176.411 176.600 -0.292 0.000 1.061 178 E CA -0.924 55.361 56.400 -0.191 0.000 0.861 178 E CB 0.080 29.682 29.700 -0.164 0.000 1.056 178 E HN 0.139 nan 8.360 nan 0.000 0.407 179 F N 3.613 123.399 119.950 -0.273 0.000 2.553 179 F HA 0.007 4.537 4.527 0.005 0.000 0.356 179 F C 0.225 175.860 175.800 -0.276 0.000 1.142 179 F CA 0.336 58.179 58.000 -0.261 0.000 1.322 179 F CB 0.371 39.260 39.000 -0.185 0.000 1.126 179 F HN 0.494 nan 8.300 nan 0.000 0.599 180 Y N 2.419 122.761 120.300 0.071 0.000 2.402 180 Y HA 0.363 4.915 4.550 0.004 0.000 0.333 180 Y C 1.047 176.821 175.900 -0.210 0.000 1.076 180 Y CA 0.823 58.925 58.100 0.003 0.000 1.299 180 Y CB 0.633 39.149 38.460 0.093 0.000 1.197 180 Y HN 0.790 nan 8.280 nan 0.000 0.517 181 G N 2.434 111.201 108.800 -0.056 0.000 4.933 181 G HA2 -0.096 3.867 3.960 0.005 0.000 0.285 181 G HA3 -0.096 3.867 3.960 0.005 0.000 0.285 181 G C 0.670 175.508 174.900 -0.103 0.000 1.596 181 G CA -0.020 44.952 45.100 -0.215 0.000 1.081 181 G HN 1.709 nan 8.290 nan 0.000 0.710 182 G N -1.127 107.579 108.800 -0.156 0.000 3.977 182 G HA2 0.360 4.323 3.960 0.005 0.000 0.224 182 G HA3 0.360 4.323 3.960 0.005 0.000 0.224 182 G C -0.075 174.957 174.900 0.220 0.000 0.978 182 G CA 0.139 45.280 45.100 0.069 0.000 1.222 182 G HN 0.984 nan 8.290 nan 0.000 0.696 183 Y N -0.478 119.744 120.300 -0.130 0.000 2.316 183 Y HA 0.644 5.195 4.550 0.003 0.000 0.324 183 Y C 0.462 175.878 175.900 -0.807 0.000 1.267 183 Y CA -1.395 56.531 58.100 -0.290 0.000 1.311 183 Y CB 2.068 40.453 38.460 -0.126 0.000 1.267 183 Y HN 0.014 nan 8.280 nan 0.000 0.516 184 V N 2.037 121.654 119.914 -0.495 0.000 2.667 184 V HA 0.109 4.232 4.120 0.005 0.000 0.308 184 V C -0.477 175.305 176.094 -0.519 0.000 1.048 184 V CA -0.901 61.023 62.300 -0.627 0.000 0.928 184 V CB 1.613 33.312 31.823 -0.207 0.000 1.004 184 V HN 0.857 nan 8.190 nan 0.000 0.444 185 D N 4.206 124.427 120.400 -0.297 0.000 2.745 185 D HA 0.121 4.764 4.640 0.005 0.000 0.229 185 D C -0.042 176.331 176.300 0.122 0.000 1.088 185 D CA 0.269 54.345 54.000 0.126 0.000 1.054 185 D CB -0.180 40.827 40.800 0.346 0.000 1.132 185 D HN 0.670 nan 8.370 nan 0.000 0.464 186 E N -0.223 119.999 120.200 0.037 0.000 2.433 186 E HA 0.227 4.580 4.350 0.005 0.000 0.273 186 E C -0.694 175.911 176.600 0.008 0.000 0.950 186 E CA -0.855 55.580 56.400 0.058 0.000 0.796 186 E CB 1.709 31.445 29.700 0.061 0.000 1.330 186 E HN 0.161 nan 8.360 nan 0.000 0.455 187 E N 1.661 121.864 120.200 0.006 0.000 2.462 187 E HA 0.175 4.527 4.350 0.005 0.000 0.255 187 E C -0.677 175.915 176.600 -0.014 0.000 1.311 187 E CA -0.084 56.312 56.400 -0.007 0.000 1.629 187 E CB 0.573 30.268 29.700 -0.008 0.000 1.510 187 E HN 0.302 nan 8.360 nan 0.000 0.438 188 V N 0.401 120.302 119.914 -0.021 0.000 4.255 188 V HA 0.634 4.756 4.120 0.005 0.000 0.186 188 V C -0.108 175.962 176.094 -0.040 0.000 1.068 188 V CA 0.542 62.825 62.300 -0.027 0.000 1.418 188 V CB 0.834 32.643 31.823 -0.024 0.000 1.876 188 V HN 0.331 nan 8.190 nan 0.000 0.469 189 A N 0.180 122.968 122.820 -0.055 0.000 2.294 189 A HA 0.748 5.071 4.320 0.005 0.000 0.330 189 A C -0.435 177.084 177.584 -0.109 0.000 1.133 189 A CA -0.459 51.535 52.037 -0.071 0.000 0.836 189 A CB 1.383 20.333 19.000 -0.084 0.000 1.190 189 A HN 0.628 nan 8.150 nan 0.000 0.492 190 Q N 0.561 120.286 119.800 -0.124 0.000 3.075 190 Q HA 0.171 4.514 4.340 0.005 0.000 0.318 190 Q C -0.487 175.396 176.000 -0.194 0.000 0.907 190 Q CA -0.136 55.563 55.803 -0.172 0.000 0.882 190 Q CB 0.828 29.504 28.738 -0.104 0.000 1.386 190 Q HN 0.708 nan 8.270 nan 0.000 0.408 191 R N 1.732 122.089 120.500 -0.240 0.000 2.878 191 R HA 0.100 4.443 4.340 0.005 0.000 0.239 191 R C -0.227 175.909 176.300 -0.273 0.000 1.515 191 R CA -0.053 55.932 56.100 -0.191 0.000 1.210 191 R CB -0.216 29.988 30.300 -0.160 0.000 1.209 191 R HN 0.155 nan 8.270 nan 0.000 0.610 192 V N 3.574 123.371 119.914 -0.194 0.000 2.370 192 V HA 0.300 4.422 4.120 0.005 0.000 0.257 192 V C -1.874 174.185 176.094 -0.057 0.000 1.064 192 V CA -1.797 60.414 62.300 -0.147 0.000 0.975 192 V CB 0.059 31.834 31.823 -0.081 0.000 1.067 192 V HN 0.541 nan 8.190 nan 0.000 0.485 193 P HA 0.228 nan 4.420 nan 0.000 0.281 193 P C -2.412 174.904 177.300 0.027 0.000 1.274 193 P CA -0.844 62.279 63.100 0.038 0.000 0.794 193 P CB -0.476 31.297 31.700 0.122 0.000 1.201 194 P HA 0.098 nan 4.420 nan 0.000 0.282 194 P C -1.010 176.282 177.300 -0.013 0.000 1.262 194 P CA 0.180 63.275 63.100 -0.009 0.000 0.773 194 P CB 0.314 32.001 31.700 -0.021 0.000 0.879 195 D N 3.522 123.901 120.400 -0.035 0.000 2.485 195 D HA 0.120 4.763 4.640 0.005 0.000 0.221 195 D C -0.272 175.964 176.300 -0.108 0.000 1.112 195 D CA -0.452 53.518 54.000 -0.050 0.000 0.911 195 D CB -0.172 40.602 40.800 -0.044 0.000 1.019 195 D HN 0.084 nan 8.370 nan 0.000 0.516 196 N N 2.580 121.208 118.700 -0.119 0.000 2.467 196 N HA 0.209 4.952 4.740 0.005 0.000 0.262 196 N C -0.290 175.073 175.510 -0.244 0.000 1.234 196 N CA -0.326 52.603 53.050 -0.201 0.000 0.952 196 N CB 0.823 39.224 38.487 -0.143 0.000 1.158 196 N HN 0.348 nan 8.380 nan 0.000 0.463 197 L N 1.055 122.016 121.223 -0.437 0.000 2.331 197 L HA 0.151 4.494 4.340 0.005 0.000 0.278 197 L C 0.045 176.789 176.870 -0.210 0.000 1.106 197 L CA -0.399 54.200 54.840 -0.401 0.000 0.824 197 L CB 0.693 42.332 42.059 -0.699 0.000 1.142 197 L HN 0.201 nan 8.230 nan 0.000 0.443 198 V N 3.543 123.403 119.914 -0.090 0.000 2.485 198 V HA -0.039 4.083 4.120 0.005 0.000 0.287 198 V C 1.293 177.461 176.094 0.123 0.000 1.022 198 V CA 0.316 62.624 62.300 0.014 0.000 1.067 198 V CB 0.620 32.438 31.823 -0.007 0.000 0.967 198 V HN 0.951 nan 8.190 nan 0.000 0.479 199 T N 3.270 117.962 114.554 0.230 0.000 2.770 199 T HA -0.130 4.223 4.350 0.005 0.000 0.263 199 T C 1.727 176.598 174.700 0.284 0.000 1.039 199 T CA 1.748 64.060 62.100 0.354 0.000 1.142 199 T CB -0.273 68.910 68.868 0.525 0.000 0.868 199 T HN 0.768 nan 8.240 nan 0.000 0.435 200 N N 1.291 120.121 118.700 0.217 0.000 2.348 200 N HA -0.095 4.647 4.740 0.005 0.000 0.185 200 N C 1.344 176.960 175.510 0.176 0.000 1.019 200 N CA 0.658 53.816 53.050 0.182 0.000 0.880 200 N CB -0.069 38.439 38.487 0.035 0.000 0.965 200 N HN 0.279 nan 8.380 nan 0.000 0.437 201 N N 0.733 119.521 118.700 0.147 0.000 2.416 201 N HA 0.037 4.779 4.740 0.005 0.000 0.177 201 N C 1.513 177.158 175.510 0.224 0.000 1.036 201 N CA 0.297 53.431 53.050 0.140 0.000 0.901 201 N CB 0.105 38.628 38.487 0.061 0.000 0.976 201 N HN 0.215 nan 8.380 nan 0.000 0.444 202 I N 0.381 121.109 120.570 0.264 0.000 2.286 202 I HA -0.098 4.075 4.170 0.005 0.000 0.245 202 I C 2.099 178.427 176.117 0.352 0.000 1.104 202 I CA 0.622 62.162 61.300 0.400 0.000 1.397 202 I CB -1.020 37.225 38.000 0.409 0.000 1.072 202 I HN -0.131 nan 8.210 nan 0.000 0.417 203 V N 1.713 121.779 119.914 0.252 0.000 2.287 203 V HA -0.292 3.831 4.120 0.005 0.000 0.248 203 V C 2.891 179.136 176.094 0.251 0.000 1.053 203 V CA 2.033 64.440 62.300 0.180 0.000 1.027 203 V CB -1.278 30.714 31.823 0.282 0.000 0.646 203 V HN 0.451 nan 8.190 nan 0.000 0.447 204 A N -0.925 122.076 122.820 0.302 0.000 1.902 204 A HA -0.291 4.031 4.320 0.005 0.000 0.217 204 A C 1.971 179.682 177.584 0.212 0.000 1.181 204 A CA 2.055 54.261 52.037 0.282 0.000 0.623 204 A CB -0.982 18.141 19.000 0.205 0.000 0.818 204 A HN 0.746 nan 8.150 nan 0.000 0.443 205 W N 0.541 121.861 121.300 0.033 0.000 2.374 205 W HA -0.101 4.562 4.660 0.004 0.000 0.288 205 W C 1.651 178.129 176.519 -0.069 0.000 1.218 205 W CA 1.633 58.960 57.345 -0.030 0.000 1.245 205 W CB -0.282 29.188 29.460 0.016 0.000 1.126 205 W HN 0.250 nan 8.180 nan 0.000 0.545 206 L N -0.917 120.211 121.223 -0.158 0.000 2.156 206 L HA -0.206 4.136 4.340 0.005 0.000 0.208 206 L C 2.168 178.890 176.870 -0.246 0.000 1.095 206 L CA 0.918 55.523 54.840 -0.392 0.000 0.770 206 L CB -0.920 40.975 42.059 -0.273 0.000 0.914 206 L HN -0.077 nan 8.230 nan 0.000 0.439 207 Y N -0.135 120.091 120.300 -0.123 0.000 2.421 207 Y HA -0.137 4.416 4.550 0.004 0.000 0.292 207 Y C 2.490 178.242 175.900 -0.247 0.000 1.136 207 Y CA 0.769 58.799 58.100 -0.116 0.000 1.255 207 Y CB -0.508 37.915 38.460 -0.062 0.000 0.991 207 Y HN 0.119 nan 8.280 nan 0.000 0.552 208 A N -0.302 122.345 122.820 -0.289 0.000 1.872 208 A HA -0.007 4.315 4.320 0.005 0.000 0.214 208 A C 2.461 179.820 177.584 -0.375 0.000 1.187 208 A CA 1.424 53.011 52.037 -0.749 0.000 0.614 208 A CB -1.167 17.248 19.000 -0.975 0.000 0.826 208 A HN 0.334 nan 8.150 nan 0.000 0.442 209 A N 0.090 122.704 122.820 -0.342 0.000 1.908 209 A HA -0.127 4.196 4.320 0.005 0.000 0.218 209 A C 2.118 179.722 177.584 0.033 0.000 1.181 209 A CA 1.632 53.571 52.037 -0.163 0.000 0.627 209 A CB -0.671 18.132 19.000 -0.328 0.000 0.818 209 A HN 0.499 nan 8.150 nan 0.000 0.445 210 I N -0.480 120.113 120.570 0.039 0.000 2.179 210 I HA -0.273 3.900 4.170 0.005 0.000 0.242 210 I C 2.328 178.453 176.117 0.012 0.000 1.088 210 I CA 1.461 62.760 61.300 -0.000 0.000 1.357 210 I CB -0.318 37.677 38.000 -0.008 0.000 1.051 210 I HN 0.315 nan 8.210 nan 0.000 0.409 211 I N 0.455 121.054 120.570 0.048 0.000 2.179 211 I HA -0.295 3.878 4.170 0.005 0.000 0.242 211 I C 2.735 178.940 176.117 0.147 0.000 1.088 211 I CA 1.807 63.173 61.300 0.110 0.000 1.357 211 I CB -0.410 37.701 38.000 0.185 0.000 1.051 211 I HN 0.308 nan 8.210 nan 0.000 0.409 212 S N 0.050 115.871 115.700 0.201 0.000 2.423 212 S HA -0.073 4.400 4.470 0.005 0.000 0.231 212 S C 1.914 176.572 174.600 0.097 0.000 1.014 212 S CA 0.819 59.135 58.200 0.193 0.000 0.965 212 S CB -0.663 62.692 63.200 0.258 0.000 0.785 212 S HN 0.241 nan 8.310 nan 0.000 0.495 213 V N 2.040 121.991 119.914 0.061 0.000 2.488 213 V HA -0.040 4.083 4.120 0.005 0.000 0.246 213 V C 2.582 178.675 176.094 -0.002 0.000 1.046 213 V CA 1.639 63.951 62.300 0.020 0.000 1.053 213 V CB -0.589 31.223 31.823 -0.019 0.000 0.679 213 V HN 0.473 nan 8.190 nan 0.000 0.458 214 K N 0.110 120.503 120.400 -0.010 0.000 2.209 214 K HA -0.237 4.086 4.320 0.005 0.000 0.204 214 K C 2.102 178.707 176.600 0.009 0.000 1.048 214 K CA 1.501 57.775 56.287 -0.023 0.000 0.940 214 K CB -0.145 32.339 32.500 -0.028 0.000 0.729 214 K HN 0.568 nan 8.250 nan 0.000 0.451 215 E N 0.278 120.496 120.200 0.029 0.000 2.265 215 E HA -0.123 4.230 4.350 0.005 0.000 0.196 215 E C 0.596 177.214 176.600 0.029 0.000 0.996 215 E CA 0.978 57.397 56.400 0.031 0.000 0.832 215 E CB 0.240 29.962 29.700 0.037 0.000 0.756 215 E HN 0.051 nan 8.360 nan 0.000 0.491 216 S N -0.931 114.787 115.700 0.029 0.000 2.787 216 S HA 0.225 4.697 4.470 0.005 0.000 0.255 216 S C -0.529 174.093 174.600 0.038 0.000 1.051 216 S CA -0.514 57.705 58.200 0.032 0.000 1.124 216 S CB 1.351 64.568 63.200 0.029 0.000 1.104 216 S HN -0.022 nan 8.310 nan 0.000 0.623 217 S N -0.151 115.570 115.700 0.036 0.000 2.667 217 S HA 0.641 5.114 4.470 0.005 0.000 0.292 217 S C -0.308 174.342 174.600 0.083 0.000 1.126 217 S CA -0.593 57.638 58.200 0.050 0.000 0.881 217 S CB 1.530 64.734 63.200 0.007 0.000 1.132 217 S HN 0.277 nan 8.310 nan 0.000 0.492 218 F N 1.474 121.400 119.950 -0.040 0.000 2.514 218 F HA 0.403 4.933 4.527 0.005 0.000 0.281 218 F C 0.904 176.667 175.800 -0.061 0.000 1.060 218 F CA 0.269 58.243 58.000 -0.042 0.000 1.397 218 F CB -0.236 38.742 39.000 -0.036 0.000 1.129 218 F HN 0.466 nan 8.300 nan 0.000 0.620 219 S N 2.781 118.463 115.700 -0.030 0.000 2.562 219 S HA 0.125 4.598 4.470 0.005 0.000 0.281 219 S C -0.185 174.276 174.600 -0.232 0.000 1.333 219 S CA -0.606 57.510 58.200 -0.140 0.000 1.052 219 S CB 0.603 63.786 63.200 -0.028 0.000 0.884 219 S HN 0.253 nan 8.310 nan 0.000 0.506 220 Q N 1.385 121.013 119.800 -0.287 0.000 2.382 220 Q HA 0.256 4.599 4.340 0.005 0.000 0.229 220 Q C -2.234 173.521 176.000 -0.409 0.000 1.006 220 Q CA -1.755 53.845 55.803 -0.339 0.000 0.916 220 Q CB -0.352 28.184 28.738 -0.337 0.000 1.235 220 Q HN 0.376 nan 8.270 nan 0.000 0.512 221 P HA -0.045 nan 4.420 nan 0.000 0.265 221 P C -0.108 176.697 177.300 -0.825 0.000 1.187 221 P CA 0.375 62.919 63.100 -0.927 0.000 0.766 221 P CB 0.438 31.000 31.700 -1.897 0.000 0.820 222 K N 2.011 122.066 120.400 -0.575 0.000 2.555 222 K HA -0.032 4.291 4.320 0.005 0.000 0.193 222 K C 0.947 177.406 176.600 -0.235 0.000 1.032 222 K CA 0.796 56.899 56.287 -0.306 0.000 1.004 222 K CB -0.019 32.406 32.500 -0.125 0.000 0.804 222 K HN 0.715 nan 8.250 nan 0.000 0.496 223 W N -0.402 120.802 121.300 -0.161 0.000 2.998 223 W HA 0.267 4.930 4.660 0.005 0.000 0.336 223 W C -0.096 176.286 176.519 -0.229 0.000 1.112 223 W CA -0.663 56.552 57.345 -0.216 0.000 1.682 223 W CB -0.241 29.047 29.460 -0.287 0.000 1.065 223 W HN -0.144 nan 8.180 nan 0.000 0.570 224 L N 4.023 125.018 121.223 -0.379 0.000 2.433 224 L HA 0.225 4.568 4.340 0.005 0.000 0.284 224 L C 0.647 177.410 176.870 -0.179 0.000 1.120 224 L CA -0.194 54.487 54.840 -0.264 0.000 0.879 224 L CB 0.048 41.770 42.059 -0.562 0.000 1.232 224 L HN -0.136 nan 8.230 nan 0.000 0.454 225 E N 2.778 122.916 120.200 -0.104 0.000 2.436 225 E HA 0.002 4.355 4.350 0.005 0.000 0.262 225 E C 0.686 177.212 176.600 -0.124 0.000 1.063 225 E CA 0.270 56.602 56.400 -0.112 0.000 0.944 225 E CB 0.752 30.387 29.700 -0.108 0.000 0.950 225 E HN 0.688 nan 8.360 nan 0.000 0.444 226 S N 0.279 115.913 115.700 -0.110 0.000 2.475 226 S HA -0.024 4.449 4.470 0.005 0.000 0.224 226 S C 0.811 175.357 174.600 -0.090 0.000 1.042 226 S CA 0.391 58.530 58.200 -0.102 0.000 0.935 226 S CB 0.222 63.367 63.200 -0.091 0.000 0.801 226 S HN 0.672 nan 8.310 nan 0.000 0.509 227 T N 2.545 117.046 114.554 -0.088 0.000 2.856 227 T HA 0.484 4.837 4.350 0.005 0.000 0.292 227 T C 0.367 175.010 174.700 -0.094 0.000 0.980 227 T CA -0.641 61.410 62.100 -0.081 0.000 1.091 227 T CB 1.135 69.959 68.868 -0.074 0.000 0.936 227 T HN 0.260 nan 8.240 nan 0.000 0.503 228 T N 0.012 114.514 114.554 -0.086 0.000 2.814 228 T HA 0.699 5.052 4.350 0.005 0.000 0.284 228 T C 0.043 174.687 174.700 -0.092 0.000 0.998 228 T CA -0.698 61.344 62.100 -0.097 0.000 0.935 228 T CB 1.329 70.146 68.868 -0.084 0.000 1.167 228 T HN 0.988 nan 8.240 nan 0.000 0.545 229 V N -0.848 119.009 119.914 -0.096 0.000 3.216 229 V HA 0.664 4.786 4.120 0.005 0.000 0.302 229 V C -0.647 175.412 176.094 -0.058 0.000 1.286 229 V CA -0.700 61.558 62.300 -0.071 0.000 1.048 229 V CB 2.142 33.917 31.823 -0.080 0.000 1.081 229 V HN 1.270 nan 8.190 nan 0.000 0.442 230 S N 3.460 119.151 115.700 -0.014 0.000 2.585 230 S HA 0.413 4.885 4.470 0.005 0.000 0.277 230 S C 1.087 175.710 174.600 0.037 0.000 1.241 230 S CA -0.660 57.541 58.200 0.003 0.000 1.041 230 S CB 0.995 64.209 63.200 0.023 0.000 0.987 230 S HN 0.617 nan 8.310 nan 0.000 0.512 231 I N 3.276 123.863 120.570 0.029 0.000 2.127 231 I HA -0.143 4.030 4.170 0.005 0.000 0.241 231 I C 2.533 178.756 176.117 0.177 0.000 1.075 231 I CA 1.673 63.033 61.300 0.100 0.000 1.334 231 I CB -1.459 36.637 38.000 0.160 0.000 1.040 231 I HN 0.893 nan 8.210 nan 0.000 0.405 232 E N 0.520 120.796 120.200 0.127 0.000 2.160 232 E HA -0.265 4.088 4.350 0.005 0.000 0.195 232 E C 1.469 178.137 176.600 0.113 0.000 0.991 232 E CA 1.744 58.213 56.400 0.114 0.000 0.810 232 E CB 0.103 29.850 29.700 0.079 0.000 0.742 232 E HN 0.489 nan 8.360 nan 0.000 0.466 233 D N -1.071 119.394 120.400 0.110 0.000 2.162 233 D HA -0.088 4.555 4.640 0.005 0.000 0.205 233 D C 1.478 177.869 176.300 0.152 0.000 0.964 233 D CA 0.647 54.710 54.000 0.105 0.000 0.847 233 D CB -0.268 40.574 40.800 0.069 0.000 0.988 233 D HN 0.245 nan 8.370 nan 0.000 0.480 234 Y N 1.844 122.181 120.300 0.062 0.000 2.165 234 Y HA -0.267 4.286 4.550 0.005 0.000 0.286 234 Y C 1.697 177.726 175.900 0.215 0.000 1.155 234 Y CA 1.444 59.606 58.100 0.104 0.000 1.164 234 Y CB -0.119 38.360 38.460 0.032 0.000 0.978 234 Y HN -0.073 nan 8.280 nan 0.000 0.513 235 N N 0.665 119.446 118.700 0.135 0.000 2.149 235 N HA -0.192 4.550 4.740 0.005 0.000 0.188 235 N C 1.781 177.285 175.510 -0.009 0.000 1.019 235 N CA 1.813 54.895 53.050 0.052 0.000 0.857 235 N CB -0.464 38.109 38.487 0.144 0.000 0.997 235 N HN 0.499 nan 8.380 nan 0.000 0.426 236 R N -0.518 120.005 120.500 0.038 0.000 2.096 236 R HA -0.139 4.204 4.340 0.005 0.000 0.235 236 R C 2.050 178.353 176.300 0.005 0.000 1.127 236 R CA 1.271 57.388 56.100 0.027 0.000 0.968 236 R CB -0.350 29.984 30.300 0.057 0.000 0.861 236 R HN 0.369 nan 8.270 nan 0.000 0.440 237 W N 1.267 122.468 121.300 -0.166 0.000 2.418 237 W HA -0.016 4.648 4.660 0.006 0.000 0.292 237 W C 2.201 178.575 176.519 -0.240 0.000 1.213 237 W CA 1.266 58.496 57.345 -0.192 0.000 1.283 237 W CB -0.218 29.108 29.460 -0.224 0.000 1.119 237 W HN 0.067 nan 8.180 nan 0.000 0.542 238 A N 0.662 123.269 122.820 -0.356 0.000 1.851 238 A HA -0.290 4.033 4.320 0.005 0.000 0.216 238 A C 2.121 179.519 177.584 -0.310 0.000 1.195 238 A CA 3.134 54.916 52.037 -0.426 0.000 0.622 238 A CB -1.610 17.214 19.000 -0.294 0.000 0.831 238 A HN 0.404 nan 8.150 nan 0.000 0.444 239 S N 0.065 115.648 115.700 -0.194 0.000 2.419 239 S HA -0.191 4.282 4.470 0.005 0.000 0.235 239 S C 0.956 175.448 174.600 -0.180 0.000 1.019 239 S CA 1.745 59.864 58.200 -0.136 0.000 0.982 239 S CB -0.576 62.578 63.200 -0.076 0.000 0.789 239 S HN 0.572 nan 8.310 nan 0.000 0.490 240 D N 0.938 121.174 120.400 -0.272 0.000 2.349 240 D HA 0.222 4.864 4.640 0.005 0.000 0.214 240 D C 1.064 177.152 176.300 -0.353 0.000 1.063 240 D CA 0.176 54.018 54.000 -0.263 0.000 0.847 240 D CB 0.058 40.723 40.800 -0.225 0.000 0.933 240 D HN 0.399 nan 8.370 nan 0.000 0.513 241 N N -0.598 117.805 118.700 -0.494 0.000 2.143 241 N HA 0.149 4.892 4.740 0.005 0.000 0.222 241 N C 0.543 175.940 175.510 -0.189 0.000 1.264 241 N CA 0.369 53.147 53.050 -0.453 0.000 0.897 241 N CB 1.890 39.761 38.487 -1.028 0.000 1.092 241 N HN 0.086 nan 8.380 nan 0.000 0.516 242 G N 1.304 110.000 108.800 -0.173 0.000 2.356 242 G HA2 -0.195 3.768 3.960 0.005 0.000 0.233 242 G HA3 -0.195 3.768 3.960 0.005 0.000 0.233 242 G C -0.717 173.966 174.900 -0.361 0.000 1.105 242 G CA -0.464 44.515 45.100 -0.202 0.000 0.861 242 G HN 0.184 nan 8.290 nan 0.000 0.493 243 F N 0.537 120.368 119.950 -0.200 0.000 2.578 243 F HA 0.643 5.172 4.527 0.004 0.000 0.311 243 F C 0.969 176.743 175.800 -0.043 0.000 1.094 243 F CA -0.118 57.827 58.000 -0.092 0.000 0.923 243 F CB 2.017 40.995 39.000 -0.037 0.000 1.230 243 F HN 0.272 nan 8.300 nan 0.000 0.450 244 T N 0.528 115.178 114.554 0.160 0.000 2.813 244 T HA 0.372 4.724 4.350 0.005 0.000 0.297 244 T C -2.663 172.173 174.700 0.227 0.000 1.036 244 T CA -1.674 60.505 62.100 0.132 0.000 1.044 244 T CB 0.972 69.895 68.868 0.091 0.000 0.993 244 T HN 0.268 nan 8.240 nan 0.000 0.535 245 P HA 0.200 nan 4.420 nan 0.000 0.281 245 P C -0.606 176.856 177.300 0.269 0.000 1.252 245 P CA -0.600 62.633 63.100 0.223 0.000 0.778 245 P CB 0.234 32.012 31.700 0.130 0.000 0.895 246 F N 3.263 123.385 119.950 0.287 0.000 2.529 246 F HA 0.271 4.801 4.527 0.004 0.000 0.365 246 F C 0.368 176.245 175.800 0.128 0.000 1.102 246 F CA 0.853 58.972 58.000 0.198 0.000 1.271 246 F CB 0.643 39.740 39.000 0.161 0.000 1.120 246 F HN 0.268 nan 8.300 nan 0.000 0.579 247 S N 3.624 118.720 115.700 -1.006 0.000 2.548 247 S HA 0.479 4.952 4.470 0.005 0.000 0.286 247 S C -0.775 173.271 174.600 -0.922 0.000 1.098 247 S CA -0.731 57.065 58.200 -0.674 0.000 0.930 247 S CB 1.261 64.282 63.200 -0.298 0.000 1.070 247 S HN 0.766 nan 8.310 nan 0.000 0.480 248 T N 3.036 117.353 114.554 -0.395 0.000 2.928 248 T HA 0.368 4.721 4.350 0.005 0.000 0.305 248 T C -0.158 174.441 174.700 -0.168 0.000 1.035 248 T CA 0.291 62.283 62.100 -0.180 0.000 1.145 248 T CB 0.687 69.538 68.868 -0.029 0.000 0.963 248 T HN 0.520 nan 8.240 nan 0.000 0.545 249 S N 1.046 116.688 115.700 -0.096 0.000 2.548 249 S HA 0.354 4.827 4.470 0.005 0.000 0.276 249 S C 1.242 175.804 174.600 -0.063 0.000 1.129 249 S CA -0.807 57.346 58.200 -0.079 0.000 0.931 249 S CB 1.382 64.535 63.200 -0.077 0.000 1.068 249 S HN 0.701 nan 8.310 nan 0.000 0.480 250 T N 3.439 117.943 114.554 -0.083 0.000 2.746 250 T HA -0.044 4.309 4.350 0.005 0.000 0.267 250 T C 2.111 176.691 174.700 -0.200 0.000 1.039 250 T CA 1.529 63.557 62.100 -0.121 0.000 1.142 250 T CB -0.510 68.287 68.868 -0.119 0.000 0.866 250 T HN 0.755 nan 8.240 nan 0.000 0.444 251 A N 1.778 124.484 122.820 -0.190 0.000 1.883 251 A HA -0.056 4.267 4.320 0.005 0.000 0.217 251 A C 2.271 179.736 177.584 -0.197 0.000 1.186 251 A CA 1.113 53.000 52.037 -0.250 0.000 0.624 251 A CB -0.708 18.235 19.000 -0.094 0.000 0.822 251 A HN 0.363 nan 8.150 nan 0.000 0.444 252 I N 0.173 120.690 120.570 -0.089 0.000 2.163 252 I HA -0.193 3.980 4.170 0.005 0.000 0.243 252 I C 2.568 178.604 176.117 -0.135 0.000 1.085 252 I CA 2.076 63.352 61.300 -0.039 0.000 1.347 252 I CB -1.843 36.246 38.000 0.147 0.000 1.044 252 I HN 0.281 nan 8.210 nan 0.000 0.408 253 T N 1.332 115.828 114.554 -0.097 0.000 2.595 253 T HA -0.183 4.169 4.350 0.005 0.000 0.264 253 T C 1.933 176.529 174.700 -0.173 0.000 1.058 253 T CA 1.249 63.290 62.100 -0.099 0.000 1.166 253 T CB -0.160 68.663 68.868 -0.076 0.000 0.863 253 T HN 0.247 nan 8.240 nan 0.000 0.415 254 K N 0.980 121.230 120.400 -0.249 0.000 2.097 254 K HA -0.199 4.123 4.320 0.005 0.000 0.214 254 K C 1.936 178.437 176.600 -0.164 0.000 1.052 254 K CA 1.516 57.624 56.287 -0.298 0.000 0.932 254 K CB -0.693 31.347 32.500 -0.768 0.000 0.716 254 K HN 0.423 nan 8.250 nan 0.000 0.455 255 L N -1.650 119.439 121.223 -0.223 0.000 2.628 255 L HA 0.256 4.599 4.340 0.005 0.000 0.229 255 L C 1.886 178.472 176.870 -0.473 0.000 1.137 255 L CA 0.575 55.273 54.840 -0.235 0.000 0.909 255 L CB 0.391 42.337 42.059 -0.188 0.000 1.137 255 L HN -0.105 nan 8.230 nan 0.000 0.470 256 S N 0.617 116.077 115.700 -0.399 0.000 2.421 256 S HA 0.168 4.641 4.470 0.005 0.000 0.224 256 S C 2.097 176.658 174.600 -0.066 0.000 1.035 256 S CA 0.758 58.824 58.200 -0.222 0.000 0.953 256 S CB -0.046 63.119 63.200 -0.058 0.000 0.810 256 S HN 0.539 nan 8.310 nan 0.000 0.497 257 A N 0.627 123.404 122.820 -0.072 0.000 2.119 257 A HA 0.259 4.581 4.320 0.005 0.000 0.217 257 A C 1.934 179.511 177.584 -0.011 0.000 1.153 257 A CA 0.707 52.727 52.037 -0.029 0.000 0.692 257 A CB -0.452 18.531 19.000 -0.029 0.000 0.799 257 A HN 0.619 nan 8.150 nan 0.000 0.458 258 I N -0.690 119.870 120.570 -0.017 0.000 2.927 258 I HA -0.102 4.070 4.170 0.005 0.000 0.268 258 I C 2.637 178.766 176.117 0.020 0.000 1.153 258 I CA 1.503 62.813 61.300 0.016 0.000 1.459 258 I CB 0.148 38.179 38.000 0.051 0.000 1.149 258 I HN 0.482 nan 8.210 nan 0.000 0.443 259 T N -2.617 111.951 114.554 0.024 0.000 2.976 259 T HA 0.220 4.573 4.350 0.005 0.000 0.257 259 T C 1.643 176.362 174.700 0.032 0.000 1.051 259 T CA 0.909 63.042 62.100 0.055 0.000 1.141 259 T CB 0.447 69.405 68.868 0.151 0.000 0.881 259 T HN 0.431 nan 8.240 nan 0.000 0.461 260 G N 0.704 109.528 108.800 0.041 0.000 2.339 260 G HA2 -0.207 3.756 3.960 0.005 0.000 0.209 260 G HA3 -0.207 3.756 3.960 0.005 0.000 0.209 260 G C 0.166 175.085 174.900 0.031 0.000 1.015 260 G CA -0.197 44.913 45.100 0.016 0.000 0.635 260 G HN 0.704 nan 8.290 nan 0.000 0.499 261 V N 1.853 121.807 119.914 0.068 0.000 3.287 261 V HA 0.428 4.551 4.120 0.005 0.000 0.306 261 V C 0.327 176.477 176.094 0.093 0.000 1.103 261 V CA 0.313 62.640 62.300 0.045 0.000 1.159 261 V CB 1.171 32.996 31.823 0.003 0.000 1.036 261 V HN 0.352 nan 8.190 nan 0.000 0.487 262 D N 0.208 120.614 120.400 0.011 0.000 2.350 262 D HA 0.376 5.019 4.640 0.005 0.000 0.245 262 D C 0.877 177.154 176.300 -0.039 0.000 1.036 262 D CA -0.519 53.495 54.000 0.024 0.000 0.848 262 D CB 2.157 42.948 40.800 -0.015 0.000 1.307 262 D HN 0.188 nan 8.370 nan 0.000 0.469 263 V N 1.039 120.956 119.914 0.005 0.000 2.363 263 V HA -0.339 3.784 4.120 0.005 0.000 0.254 263 V C 2.304 178.215 176.094 -0.305 0.000 1.074 263 V CA 1.620 63.835 62.300 -0.142 0.000 1.069 263 V CB -0.539 31.157 31.823 -0.212 0.000 0.659 263 V HN 0.711 nan 8.190 nan 0.000 0.455 264 C N -0.164 118.985 119.300 -0.251 0.000 2.425 264 C HA -0.121 4.341 4.460 0.005 0.000 0.277 264 C C 2.673 177.529 174.990 -0.224 0.000 1.280 264 C CA 0.818 59.682 59.018 -0.257 0.000 1.744 264 C CB -1.069 26.569 27.740 -0.171 0.000 1.989 264 C HN 0.581 nan 8.230 nan 0.000 0.491 265 K N 0.781 121.070 120.400 -0.184 0.000 2.148 265 K HA -0.088 4.234 4.320 0.005 0.000 0.204 265 K C 1.633 178.119 176.600 -0.191 0.000 1.050 265 K CA 1.087 57.275 56.287 -0.166 0.000 0.942 265 K CB -0.251 32.164 32.500 -0.142 0.000 0.724 265 K HN 0.350 nan 8.250 nan 0.000 0.446 266 L N 0.943 122.021 121.223 -0.242 0.000 2.072 266 L HA -0.112 4.230 4.340 0.005 0.000 0.205 266 L C 2.161 178.869 176.870 -0.271 0.000 1.079 266 L CA 1.325 56.012 54.840 -0.254 0.000 0.752 266 L CB -0.554 41.285 42.059 -0.367 0.000 0.906 266 L HN 0.087 nan 8.230 nan 0.000 0.436 267 L N -0.780 120.213 121.223 -0.383 0.000 2.012 267 L HA -0.239 4.103 4.340 0.005 0.000 0.210 267 L C 2.784 179.442 176.870 -0.354 0.000 1.073 267 L CA 1.330 55.843 54.840 -0.544 0.000 0.748 267 L CB -0.503 41.127 42.059 -0.715 0.000 0.891 267 L HN 0.217 nan 8.230 nan 0.000 0.431 268 R N -0.118 120.224 120.500 -0.264 0.000 2.127 268 R HA -0.146 4.197 4.340 0.005 0.000 0.238 268 R C 2.149 178.320 176.300 -0.214 0.000 1.134 268 R CA 1.872 57.837 56.100 -0.226 0.000 0.975 268 R CB -0.368 29.826 30.300 -0.177 0.000 0.865 268 R HN 0.264 nan 8.270 nan 0.000 0.447 269 T N 1.188 115.638 114.554 -0.174 0.000 2.746 269 T HA -0.082 4.271 4.350 0.005 0.000 0.267 269 T C 1.622 176.260 174.700 -0.104 0.000 1.039 269 T CA 1.237 63.261 62.100 -0.126 0.000 1.142 269 T CB -0.096 68.731 68.868 -0.069 0.000 0.866 269 T HN 0.081 nan 8.240 nan 0.000 0.444 270 I N 1.506 122.034 120.570 -0.071 0.000 2.163 270 I HA -0.137 4.035 4.170 0.005 0.000 0.243 270 I C 2.393 178.437 176.117 -0.122 0.000 1.085 270 I CA 1.492 62.836 61.300 0.074 0.000 1.347 270 I CB -1.269 36.693 38.000 -0.064 0.000 1.044 270 I HN 0.333 nan 8.210 nan 0.000 0.408 271 M N -0.035 119.286 119.600 -0.465 0.000 2.065 271 M HA -0.193 4.290 4.480 0.005 0.000 0.259 271 M C 2.439 178.523 176.300 -0.359 0.000 1.071 271 M CA 1.649 56.418 55.300 -0.886 0.000 1.109 271 M CB -0.750 31.223 32.600 -1.046 0.000 1.313 271 M HN 0.017 nan 8.290 nan 0.000 0.408 272 V N 0.905 120.672 119.914 -0.245 0.000 2.219 272 V HA -0.319 3.803 4.120 0.005 0.000 0.248 272 V C 2.279 178.340 176.094 -0.056 0.000 1.053 272 V CA 2.041 64.262 62.300 -0.133 0.000 1.009 272 V CB -0.892 30.851 31.823 -0.133 0.000 0.636 272 V HN 0.459 nan 8.190 nan 0.000 0.445 273 K N -0.135 120.210 120.400 -0.091 0.000 2.283 273 K HA -0.107 4.216 4.320 0.005 0.000 0.202 273 K C 2.447 179.211 176.600 0.272 0.000 1.048 273 K CA 1.373 57.583 56.287 -0.129 0.000 0.948 273 K CB -0.282 31.803 32.500 -0.692 0.000 0.742 273 K HN 0.448 nan 8.250 nan 0.000 0.458 274 S N 1.217 117.170 115.700 0.423 0.000 2.338 274 S HA -0.122 4.351 4.470 0.005 0.000 0.218 274 S C 2.196 177.061 174.600 0.443 0.000 1.032 274 S CA 1.193 59.765 58.200 0.621 0.000 0.999 274 S CB -0.186 63.352 63.200 0.563 0.000 0.905 274 S HN 0.355 nan 8.310 nan 0.000 0.439 275 A N 0.179 123.190 122.820 0.319 0.000 1.917 275 A HA -0.055 4.268 4.320 0.005 0.000 0.219 275 A C 1.270 178.983 177.584 0.214 0.000 1.182 275 A CA 1.679 53.867 52.037 0.253 0.000 0.633 275 A CB -0.340 18.761 19.000 0.168 0.000 0.819 275 A HN 0.708 nan 8.150 nan 0.000 0.448 276 Q N -1.884 118.036 119.800 0.200 0.000 2.364 276 Q HA 0.252 4.595 4.340 0.005 0.000 0.251 276 Q C -1.988 174.141 176.000 0.215 0.000 0.927 276 Q CA -0.670 55.251 55.803 0.196 0.000 0.924 276 Q CB 0.852 29.666 28.738 0.127 0.000 1.419 276 Q HN 0.545 nan 8.270 nan 0.000 0.427 277 W N 4.893 126.250 121.300 0.094 0.000 2.331 277 W HA 0.502 5.165 4.660 0.004 0.000 0.306 277 W C 0.278 176.842 176.519 0.075 0.000 1.162 277 W CA 0.445 57.836 57.345 0.077 0.000 1.232 277 W CB 1.127 30.637 29.460 0.084 0.000 1.235 277 W HN 0.909 nan 8.180 nan 0.000 0.479 278 G N 2.062 110.946 108.800 0.140 0.000 2.418 278 G HA2 -0.042 3.921 3.960 0.005 0.000 0.276 278 G HA3 -0.042 3.921 3.960 0.005 0.000 0.276 278 G C -0.136 174.967 174.900 0.339 0.000 1.442 278 G CA -0.214 44.993 45.100 0.179 0.000 1.066 278 G HN 0.460 nan 8.290 nan 0.000 0.553 279 S N 0.613 116.463 115.700 0.251 0.000 2.384 279 S HA 0.316 4.789 4.470 0.005 0.000 0.227 279 S C -1.104 173.695 174.600 0.332 0.000 1.257 279 S CA -0.378 57.977 58.200 0.259 0.000 1.249 279 S CB -0.525 62.747 63.200 0.120 0.000 1.018 279 S HN 0.621 nan 8.310 nan 0.000 0.478 280 D N 1.331 121.989 120.400 0.430 0.000 2.365 280 D HA 0.293 4.935 4.640 0.005 0.000 0.235 280 D C -3.023 173.489 176.300 0.353 0.000 1.368 280 D CA -1.255 52.952 54.000 0.344 0.000 1.001 280 D CB 1.211 42.152 40.800 0.234 0.000 1.364 280 D HN 0.153 nan 8.370 nan 0.000 0.577 281 P HA 0.274 nan 4.420 nan 0.000 0.272 281 P C -0.359 176.915 177.300 -0.043 0.000 1.230 281 P CA -0.504 62.520 63.100 -0.126 0.000 0.788 281 P CB 1.205 32.465 31.700 -0.733 0.000 0.949 282 I N 2.975 123.465 120.570 -0.133 0.000 2.339 282 I HA 0.175 4.348 4.170 0.005 0.000 0.290 282 I C 1.056 177.107 176.117 -0.110 0.000 0.994 282 I CA -0.362 60.706 61.300 -0.388 0.000 1.191 282 I CB 0.253 37.649 38.000 -1.007 0.000 1.343 282 I HN 0.336 nan 8.210 nan 0.000 0.458 283 L N 6.657 127.851 121.223 -0.049 0.000 3.781 283 L HA -0.325 4.018 4.340 0.005 0.000 0.426 283 L C 1.299 178.201 176.870 0.054 0.000 1.197 283 L CA 0.729 55.597 54.840 0.047 0.000 0.907 283 L CB -1.973 40.155 42.059 0.115 0.000 1.812 283 L HN 1.123 nan 8.230 nan 0.000 0.956 284 G N -1.319 107.464 108.800 -0.028 0.000 2.184 284 G HA2 -0.305 3.657 3.960 0.005 0.000 0.264 284 G HA3 -0.305 3.657 3.960 0.005 0.000 0.264 284 G C 0.218 174.971 174.900 -0.244 0.000 0.975 284 G CA 0.723 45.763 45.100 -0.100 0.000 0.642 284 G HN 0.537 nan 8.290 nan 0.000 0.536 285 Q N -1.319 118.356 119.800 -0.209 0.000 2.266 285 Q HA 0.633 4.976 4.340 0.005 0.000 0.261 285 Q C -0.268 175.403 176.000 -0.549 0.000 0.985 285 Q CA -0.864 54.766 55.803 -0.288 0.000 0.873 285 Q CB 0.981 29.678 28.738 -0.067 0.000 1.306 285 Q HN 0.391 nan 8.270 nan 0.000 0.447 286 Y N 1.025 121.051 120.300 -0.455 0.000 2.720 286 Y HA 0.208 4.761 4.550 0.004 0.000 0.277 286 Y C -0.184 174.602 175.900 -1.856 0.000 1.144 286 Y CA -0.596 56.807 58.100 -1.162 0.000 1.221 286 Y CB 0.520 38.577 38.460 -0.673 0.000 1.163 286 Y HN 0.485 nan 8.280 nan 0.000 0.537 287 N N -1.092 116.837 118.700 -1.284 0.000 2.367 287 N HA 0.174 4.916 4.740 0.005 0.000 0.278 287 N C -0.986 174.242 175.510 -0.470 0.000 1.117 287 N CA -0.705 51.839 53.050 -0.843 0.000 0.867 287 N CB 0.736 38.996 38.487 -0.378 0.000 1.649 287 N HN -0.115 nan 8.380 nan 0.000 0.479 288 F N 0.472 120.354 119.950 -0.113 0.000 2.602 288 F HA 0.051 4.582 4.527 0.006 0.000 0.367 288 F C 1.494 176.919 175.800 -0.624 0.000 1.126 288 F CA 0.505 58.400 58.000 -0.175 0.000 1.321 288 F CB 0.468 39.543 39.000 0.126 0.000 1.094 288 F HN 0.355 nan 8.300 nan 0.000 0.594 289 E N 2.362 121.901 120.200 -1.102 0.000 2.146 289 E HA 0.063 4.416 4.350 0.005 0.000 0.282 289 E C -0.127 176.197 176.600 -0.460 0.000 0.989 289 E CA -0.089 55.709 56.400 -1.002 0.000 0.799 289 E CB 1.206 29.792 29.700 -1.856 0.000 1.088 289 E HN 0.568 nan 8.360 nan 0.000 0.397 290 D N 2.900 123.143 120.400 -0.263 0.000 2.392 290 D HA 0.023 4.665 4.640 0.005 0.000 0.206 290 D C 0.093 176.325 176.300 -0.114 0.000 1.046 290 D CA 0.466 54.384 54.000 -0.137 0.000 0.865 290 D CB 0.611 41.331 40.800 -0.135 0.000 0.969 290 D HN 0.452 nan 8.370 nan 0.000 0.509 291 E N -0.198 119.919 120.200 -0.139 0.000 2.569 291 E HA 0.136 4.489 4.350 0.005 0.000 0.205 291 E C -0.422 176.132 176.600 -0.077 0.000 1.006 291 E CA -0.304 56.023 56.400 -0.120 0.000 0.985 291 E CB 1.069 30.678 29.700 -0.152 0.000 1.060 291 E HN 0.014 nan 8.360 nan 0.000 0.460 292 L N 2.038 123.243 121.223 -0.029 0.000 2.272 292 L HA 0.260 4.602 4.340 0.005 0.000 0.289 292 L C 0.185 177.096 176.870 0.070 0.000 1.032 292 L CA -0.300 54.568 54.840 0.045 0.000 0.810 292 L CB 1.005 43.138 42.059 0.123 0.000 1.205 292 L HN -0.024 nan 8.230 nan 0.000 0.422 293 T N 2.304 116.892 114.554 0.057 0.000 2.902 293 T HA 0.490 4.843 4.350 0.005 0.000 0.280 293 T C -1.982 172.778 174.700 0.101 0.000 0.992 293 T CA -1.653 60.484 62.100 0.061 0.000 1.015 293 T CB 1.294 70.175 68.868 0.022 0.000 1.044 293 T HN 0.451 nan 8.240 nan 0.000 0.520 294 P HA -0.061 nan 4.420 nan 0.000 0.214 294 P C 1.322 178.702 177.300 0.134 0.000 1.163 294 P CA 1.057 64.223 63.100 0.110 0.000 0.883 294 P CB 0.057 31.800 31.700 0.072 0.000 0.788 295 E N -0.850 119.416 120.200 0.109 0.000 2.085 295 E HA -0.153 4.200 4.350 0.005 0.000 0.194 295 E C 2.236 178.948 176.600 0.186 0.000 0.994 295 E CA 1.428 57.917 56.400 0.149 0.000 0.801 295 E CB -1.152 28.607 29.700 0.098 0.000 0.743 295 E HN 0.080 nan 8.360 nan 0.000 0.453 296 S N -0.602 115.183 115.700 0.142 0.000 2.382 296 S HA -0.117 4.356 4.470 0.005 0.000 0.228 296 S C 1.965 176.695 174.600 0.216 0.000 1.027 296 S CA 0.969 59.256 58.200 0.145 0.000 0.991 296 S CB -0.165 63.101 63.200 0.110 0.000 0.823 296 S HN 0.097 nan 8.310 nan 0.000 0.469 297 V N 1.163 121.221 119.914 0.240 0.000 2.307 297 V HA -0.083 4.040 4.120 0.005 0.000 0.245 297 V C 1.996 178.300 176.094 0.351 0.000 1.045 297 V CA 1.985 64.470 62.300 0.310 0.000 1.024 297 V CB -0.816 31.069 31.823 0.103 0.000 0.651 297 V HN 0.627 nan 8.190 nan 0.000 0.449 298 F N 1.997 122.025 119.950 0.129 0.000 2.134 298 F HA -0.177 4.352 4.527 0.005 0.000 0.299 298 F C 2.264 178.126 175.800 0.104 0.000 1.097 298 F CA 1.784 59.842 58.000 0.096 0.000 1.264 298 F CB -0.428 38.595 39.000 0.038 0.000 1.001 298 F HN 0.212 nan 8.300 nan 0.000 0.479 299 N N 0.279 119.004 118.700 0.042 0.000 2.381 299 N HA -0.145 4.598 4.740 0.005 0.000 0.182 299 N C 1.544 176.993 175.510 -0.101 0.000 1.025 299 N CA 1.188 54.191 53.050 -0.079 0.000 0.888 299 N CB -0.356 38.158 38.487 0.045 0.000 0.965 299 N HN 0.570 nan 8.380 nan 0.000 0.438 300 Q N -0.370 119.423 119.800 -0.013 0.000 2.402 300 Q HA 0.153 4.496 4.340 0.005 0.000 0.206 300 Q C 1.821 177.726 176.000 -0.157 0.000 0.919 300 Q CA -0.039 55.712 55.803 -0.086 0.000 0.923 300 Q CB 0.440 29.123 28.738 -0.092 0.000 1.048 300 Q HN 0.047 nan 8.270 nan 0.000 0.515 301 V N 0.851 120.756 119.914 -0.016 0.000 2.407 301 V HA -0.204 3.919 4.120 0.005 0.000 0.248 301 V C 2.112 178.148 176.094 -0.098 0.000 1.055 301 V CA 2.191 64.506 62.300 0.025 0.000 1.049 301 V CB -0.739 31.141 31.823 0.094 0.000 0.662 301 V HN 0.551 nan 8.190 nan 0.000 0.455 302 G N -0.304 108.389 108.800 -0.178 0.000 2.475 302 G HA2 -0.217 3.745 3.960 0.005 0.000 0.220 302 G HA3 -0.217 3.745 3.960 0.005 0.000 0.220 302 G C 1.461 176.297 174.900 -0.107 0.000 1.125 302 G CA 0.842 45.854 45.100 -0.147 0.000 0.755 302 G HN 0.646 nan 8.290 nan 0.000 0.565 303 G N 0.051 108.776 108.800 -0.125 0.000 2.776 303 G HA2 0.242 4.205 3.960 0.005 0.000 0.209 303 G HA3 0.242 4.205 3.960 0.005 0.000 0.209 303 G C 0.820 175.658 174.900 -0.103 0.000 1.145 303 G CA 0.579 45.612 45.100 -0.112 0.000 0.791 303 G HN 0.765 nan 8.290 nan 0.000 0.530 304 V N -2.024 117.833 119.914 -0.094 0.000 2.686 304 V HA 0.426 4.549 4.120 0.005 0.000 0.295 304 V C 0.317 176.391 176.094 -0.033 0.000 1.055 304 V CA -1.459 60.805 62.300 -0.060 0.000 1.050 304 V CB 0.815 32.629 31.823 -0.015 0.000 0.984 304 V HN 0.176 nan 8.190 nan 0.000 0.482 305 R N 4.069 124.555 120.500 -0.023 0.000 2.404 305 R HA 0.348 4.690 4.340 0.005 0.000 0.315 305 R C 0.029 176.328 176.300 -0.003 0.000 1.032 305 R CA -0.200 55.892 56.100 -0.013 0.000 0.992 305 R CB 0.177 30.472 30.300 -0.009 0.000 0.959 305 R HN 0.721 nan 8.270 nan 0.000 0.428 306 L N 0.000 121.221 121.223 -0.004 0.000 2.949 306 L HA 0.000 4.343 4.340 0.005 0.000 0.249 306 L CA 0.000 54.842 54.840 0.003 0.000 0.813 306 L CB 0.000 42.059 42.059 0.000 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502